Log file opened on Fri Mar 6 16:33:22 2015 Host: etna.ii.uib.no pid: 7191 nodeid: 0 nnodes: 1 Gromacs version: VERSION 4.6.6 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_256 FFT library: fftpack (built-in) Large file support: enabled RDTSCP usage: enabled Built on: Wed Aug 13 11:30:34 CEST 2014 Built by: venken@etna.ii.uib.no [CMAKE] Build OS/arch: Linux 2.6.32-431.11.2.el6.x86_64 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Build CPU family: 6 Model: 62 Stepping: 4 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU cc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) C compiler flags: -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer -funroll-all-loops -O3 -DNDEBUG :-) G R O M A C S (-: GROningen Mixture of Alchemy and Childrens' Stories :-) VERSION 4.6.6 (-: Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2012,2013, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. :-) mdrun (-: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md nsteps = 250000000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 5 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 5000 nstxout = 0 nstvout = 0 nstfout = 0 nstcalcenergy = 100 nstenergy = 5000 nstxtcout = 5000 init-t = 0 delta-t = 0.02 xtcprec = 1000 fourierspacing = 0.12 nkx = 52 nky = 52 nkz = 108 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = V-rescale bPrintNHChains = FALSE nsttcouple = 5 epc = Parrinello-Rahman epctype = Semiisotropic nstpcouple = 5 tau-p = 12 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 3.00000e-04, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 3.00000e-04, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 3.00000e-04} refcoord-scaling = All posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-drift = 0.005 rlist = 1.2 rlistlong = 1.2 nstcalclr = 0 rtpi = 0.05 coulombtype = PME coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = Shift vdw-modifier = None rvdw-switch = 0.9 rvdw = 1.2 epsilon-r = 2.5 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 109.987 4593.44 19856.6 ref-t: 300 300 300 tau-t: 1 1 1 anneal: No No No ann-npoints: 0 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 0 0 energygrp-flags[ 1]: 0 0 0 0 energygrp-flags[ 2]: 0 0 0 0 energygrp-flags[ 3]: 0 0 0 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Initializing Domain Decomposition on 6 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 777 778 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 771 777 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Using 0 separate PME nodes, as there are too few total nodes for efficient splitting Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 6 cells with a minimum initial size of 1.500 nm The maximum allowed number of cells is: X 4 Y 4 Z 8 Domain decomposition grid 1 x 3 x 2, separate PME nodes 0 PME domain decomposition: 1 x 6 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 6 MPI threads Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Family: 6 Model: 62 Stepping: 4 Features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Removing pbc first time NOTE: The number of threads is not equal to the number of (logical) cores and the -pin option is set to auto: will not pin thread to cores. This can lead to significant performance degradation. Consider using -pin on (and -pinoffset in case you run multiple jobs). Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: Y 1 Z 1 The initial domain decomposition cell size is: Y 2.06 nm Z 6.46 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 2.065 nm atoms separated by up to 5 constraints (-rcon) 2.065 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: Y 0.58 Z 0.19 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 2D domain decomposition grid 1 x 3 x 2, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 0: 772 756 773 786 765 780 Grid: 6 x 4 x 8 cells Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 1.69e-04 Initial temperature: 301.644 K Started mdrun on node 0 Thu Jan 1 01:00:00 1970 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89028e+03 1.20380e+04 1.33766e+01 6.17861e+01 -8.91207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40639e+04 -1.51237e+04 -1.23305e+05 3.07800e+04 -9.25248e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 4.93851e+01 1.94936e-04 DD step 4 load imb.: force 24.6% DD step 4999 load imb.: force 8.1% Step Time Lambda 5000 100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04673e+03 1.18102e+04 7.39181e+00 5.74179e+01 -8.95738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36149e+04 -1.48855e+04 -1.23153e+05 3.07610e+04 -9.23915e+04 Temperature Pressure (bar) Constr. rmsd 3.01277e+02 5.53715e+01 2.07601e-04 DD step 9999 load imb.: force 7.7% Step Time Lambda 10000 200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95841e+03 1.22116e+04 1.74040e+01 5.23849e+01 -8.88796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43571e+04 -1.51792e+04 -1.23176e+05 3.06154e+04 -9.25607e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 -8.26003e+01 1.94508e-04 DD step 14999 load imb.: force 8.2% Step Time Lambda 15000 300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98250e+03 1.19457e+04 2.17144e+01 6.35507e+01 -8.92583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41406e+04 -1.48961e+04 -1.23282e+05 3.07310e+04 -9.25505e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -6.22874e+01 1.95852e-04 DD step 19999 load imb.: force 7.0% Step Time Lambda 20000 400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05317e+03 1.18895e+04 2.21563e+01 6.34879e+01 -8.94269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42732e+04 -1.50294e+04 -1.23701e+05 3.05071e+04 -9.31941e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 3.11911e+01 2.02134e-04 DD step 24999 load imb.: force 8.2% Step Time Lambda 25000 500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19331e+03 1.19312e+04 2.21909e+01 4.40725e+01 -8.88247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47907e+04 -1.52482e+04 -1.23673e+05 3.09671e+04 -9.27056e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 1.47588e+02 2.03737e-04 DD step 29999 load imb.: force 8.6% Step Time Lambda 30000 600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13161e+03 1.20992e+04 8.14040e+00 6.13240e+01 -8.92804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39466e+04 -1.51450e+04 -1.23072e+05 3.07846e+04 -9.22872e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 -4.50291e+01 1.90444e-04 DD step 34999 load imb.: force 8.4% Step Time Lambda 35000 700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18488e+03 1.17533e+04 2.00230e+01 4.76256e+01 -8.97561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35104e+04 -1.49181e+04 -1.23179e+05 3.03431e+04 -9.28357e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 -4.00886e+01 1.96122e-04 DD step 39999 load imb.: force 7.8% Step Time Lambda 40000 800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00964e+03 1.21286e+04 2.20012e+01 6.79425e+01 -8.92492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52144e+04 -1.53139e+04 -1.24549e+05 3.10814e+04 -9.34680e+04 Temperature Pressure (bar) Constr. rmsd 3.04414e+02 6.14799e+01 1.99188e-04 DD step 44999 load imb.: force 8.8% Step Time Lambda 45000 900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07880e+03 1.15760e+04 2.29173e+01 6.98195e+01 -8.88892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33386e+04 -1.48679e+04 -1.22348e+05 3.03822e+04 -9.19659e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 -1.48801e+00 1.84673e-04 DD step 49999 load imb.: force 8.4% Step Time Lambda 50000 1000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10392e+03 1.21290e+04 1.50719e+01 5.09892e+01 -8.87187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.50327e+04 -1.22948e+05 3.06788e+04 -9.22694e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 -1.44687e+01 2.09625e-04 DD step 54999 load imb.: force 7.9% Step Time Lambda 55000 1100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95438e+03 1.17586e+04 2.05780e+01 5.30017e+01 -8.88884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43427e+04 -1.49548e+04 -1.23399e+05 3.03874e+04 -9.30120e+04 Temperature Pressure (bar) Constr. rmsd 2.97617e+02 4.24358e+01 2.01519e-04 DD step 59999 load imb.: force 9.2% Step Time Lambda 60000 1200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14321e+03 1.18618e+04 7.17631e+00 8.16854e+01 -8.90579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44926e+04 -1.50730e+04 -1.23530e+05 3.12312e+04 -9.22985e+04 Temperature Pressure (bar) Constr. rmsd 3.05882e+02 -6.54015e+01 2.06471e-04 DD step 64999 load imb.: force 8.9% Step Time Lambda 65000 1300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99654e+03 1.20557e+04 1.94233e+01 7.29451e+01 -8.97893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42646e+04 -1.50843e+04 -1.23994e+05 3.06319e+04 -9.33618e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 -7.20516e+01 2.02215e-04 DD step 69999 load imb.: force 8.5% Step Time Lambda 70000 1400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17539e+03 1.20156e+04 1.28361e+01 4.25746e+01 -8.94031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39148e+04 -1.52142e+04 -1.23286e+05 3.08359e+04 -9.24498e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 -8.16189e+00 2.06947e-04 DD step 74999 load imb.: force 7.6% Step Time Lambda 75000 1500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89953e+03 1.18139e+04 1.31193e+01 5.79228e+01 -8.89681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39894e+04 -1.50341e+04 -1.23207e+05 3.06697e+04 -9.25375e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 2.83518e+01 1.95226e-04 DD step 79999 load imb.: force 8.6% Step Time Lambda 80000 1600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10504e+03 1.21075e+04 1.80280e+01 6.26529e+01 -8.89765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48097e+04 -1.52797e+04 -1.23773e+05 3.08323e+04 -9.29405e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 -1.22349e+01 1.98734e-04 DD step 84999 load imb.: force 8.2% Step Time Lambda 85000 1700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94647e+03 1.16955e+04 6.17240e+00 7.20236e+01 -8.95107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33623e+04 -1.49152e+04 -1.23068e+05 3.07000e+04 -9.23681e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 -8.52731e+01 1.94198e-04 DD step 89999 load imb.: force 7.9% Step Time Lambda 90000 1800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88847e+03 1.18460e+04 1.65289e+01 4.84617e+01 -8.87552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39304e+04 -1.49641e+04 -1.22850e+05 3.03941e+04 -9.24561e+04 Temperature Pressure (bar) Constr. rmsd 2.97683e+02 -7.89019e+01 1.92612e-04 DD step 94999 load imb.: force 8.2% Step Time Lambda 95000 1900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89338e+03 1.17792e+04 1.23308e+01 6.64710e+01 -8.90408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43353e+04 -1.49519e+04 -1.23577e+05 3.08105e+04 -9.27660e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 2.33104e+01 1.95943e-04 DD step 99999 load imb.: force 9.5% Step Time Lambda 100000 2000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02525e+03 1.17693e+04 1.41337e+01 7.03387e+01 -8.96619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37513e+04 -1.49203e+04 -1.23455e+05 3.04753e+04 -9.29793e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 -6.78790e+01 1.89919e-04 DD step 104999 load imb.: force 9.0% Step Time Lambda 105000 2100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17606e+03 1.18989e+04 8.58463e+00 6.06035e+01 -8.86582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38743e+04 -1.50250e+04 -1.22413e+05 3.03573e+04 -9.20560e+04 Temperature Pressure (bar) Constr. rmsd 2.97323e+02 2.90401e+01 1.97016e-04 DD step 109999 load imb.: force 8.0% Step Time Lambda 110000 2200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12670e+03 1.19098e+04 1.76158e+01 6.41391e+01 -8.92261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37818e+04 -1.50541e+04 -1.22944e+05 3.05024e+04 -9.24414e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 5.83438e+00 1.94346e-04 DD step 114999 load imb.: force 8.4% Step Time Lambda 115000 2300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08371e+03 1.19342e+04 2.21334e+01 6.93933e+01 -8.92037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36894e+04 -1.50369e+04 -1.22821e+05 3.09942e+04 -9.18264e+04 Temperature Pressure (bar) Constr. rmsd 3.03561e+02 4.89548e+01 2.05601e-04 DD step 119999 load imb.: force 8.9% Step Time Lambda 120000 2400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12581e+03 1.20213e+04 1.60786e+01 6.31625e+01 -8.90794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41274e+04 -1.49262e+04 -1.22907e+05 3.10999e+04 -9.18068e+04 Temperature Pressure (bar) Constr. rmsd 3.04596e+02 8.01200e+01 2.04019e-04 DD step 124999 load imb.: force 9.0% Step Time Lambda 125000 2500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99821e+03 1.18760e+04 7.68731e+00 6.55418e+01 -8.90657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38056e+04 -1.49852e+04 -1.22909e+05 2.98469e+04 -9.30622e+04 Temperature Pressure (bar) Constr. rmsd 2.92324e+02 -2.80055e+01 1.88881e-04 DD step 129999 load imb.: force 8.2% Step Time Lambda 130000 2600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07422e+03 1.16328e+04 9.93029e+00 7.91816e+01 -8.86622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32546e+04 -1.48545e+04 -1.21975e+05 3.06450e+04 -9.13302e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -3.37830e+01 1.95721e-04 DD step 134999 load imb.: force 8.3% Step Time Lambda 135000 2700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85563e+03 1.18750e+04 2.26150e+01 4.88620e+01 -8.92497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37571e+04 -1.50252e+04 -1.23230e+05 3.06950e+04 -9.25349e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 -1.78286e+00 1.92996e-04 DD step 139999 load imb.: force 10.2% Step Time Lambda 140000 2800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09444e+03 1.20256e+04 2.84047e+01 6.53154e+01 -8.88193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44240e+04 -1.50571e+04 -1.23087e+05 3.11366e+04 -9.19500e+04 Temperature Pressure (bar) Constr. rmsd 3.04956e+02 4.75157e+01 2.11363e-04 DD step 144999 load imb.: force 9.0% Step Time Lambda 145000 2900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09990e+03 1.19636e+04 1.42848e+01 6.03855e+01 -8.93484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36797e+04 -1.49993e+04 -1.22889e+05 3.07343e+04 -9.21548e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 -4.40810e+01 2.05401e-04 Writing checkpoint, step 146370 at Fri Mar 6 16:48:22 2015 DD step 149999 load imb.: force 9.6% Step Time Lambda 150000 3000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98661e+03 1.19085e+04 1.78611e+01 5.60260e+01 -8.89847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35981e+04 -1.50477e+04 -1.22661e+05 3.05166e+04 -9.21449e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 -3.75643e+01 2.09549e-04 DD step 154999 load imb.: force 8.8% Step Time Lambda 155000 3100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97061e+03 1.19627e+04 9.04893e+00 6.97424e+01 -8.90492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43014e+04 -1.50492e+04 -1.23388e+05 3.00325e+04 -9.33553e+04 Temperature Pressure (bar) Constr. rmsd 2.94141e+02 -3.19957e+01 1.92701e-04 DD step 159999 load imb.: force 8.4% Step Time Lambda 160000 3200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04237e+03 1.20992e+04 2.19313e+01 4.68221e+01 -8.92947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40357e+04 -1.51281e+04 -1.23248e+05 3.09958e+04 -9.22525e+04 Temperature Pressure (bar) Constr. rmsd 3.03576e+02 3.23242e+01 2.19467e-04 DD step 164999 load imb.: force 8.9% Step Time Lambda 165000 3300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21765e+03 1.19818e+04 8.96870e+00 5.53210e+01 -8.85390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44292e+04 -1.51848e+04 -1.22889e+05 3.04654e+04 -9.24239e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 5.05988e+01 1.84293e-04 DD step 169999 load imb.: force 8.6% Step Time Lambda 170000 3400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18749e+03 1.19663e+04 1.60136e+01 9.74287e+01 -8.92845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39082e+04 -1.52012e+04 -1.23127e+05 3.08894e+04 -9.22374e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 -1.47083e+01 1.97258e-04 DD step 174999 load imb.: force 9.5% Step Time Lambda 175000 3500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99668e+03 1.18519e+04 1.72362e+01 4.55955e+01 -8.93559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37788e+04 -1.49721e+04 -1.23195e+05 3.07514e+04 -9.24441e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 -9.19612e+01 1.93218e-04 DD step 179999 load imb.: force 9.1% Step Time Lambda 180000 3600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19158e+03 1.17498e+04 1.40311e+01 6.44005e+01 -8.89458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41825e+04 -1.50103e+04 -1.23119e+05 3.05906e+04 -9.25282e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 -3.69425e+01 1.93930e-04 DD step 184999 load imb.: force 9.0% Step Time Lambda 185000 3700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98034e+03 1.17091e+04 9.53427e+00 7.33836e+01 -8.89971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39012e+04 -1.48831e+04 -1.23009e+05 3.02901e+04 -9.27189e+04 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 3.68576e+01 1.88636e-04 DD step 189999 load imb.: force 9.0% Step Time Lambda 190000 3800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12921e+03 1.19522e+04 2.03261e+01 5.30223e+01 -8.93010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44134e+04 -1.50191e+04 -1.23579e+05 3.09445e+04 -9.26343e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 2.97851e+01 2.05897e-04 DD step 194999 load imb.: force 8.8% Step Time Lambda 195000 3900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14385e+03 1.16901e+04 1.09897e+01 7.23037e+01 -8.88331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40483e+04 -1.50139e+04 -1.22978e+05 3.01039e+04 -9.28742e+04 Temperature Pressure (bar) Constr. rmsd 2.94841e+02 -6.00422e+01 1.95929e-04 DD step 199999 load imb.: force 8.9% Step Time Lambda 200000 4000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13156e+03 1.18866e+04 1.92195e+01 4.95209e+01 -8.97387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39270e+04 -1.49806e+04 -1.23559e+05 3.05682e+04 -9.29912e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 9.39453e+00 1.96818e-04 DD step 204999 load imb.: force 8.8% Step Time Lambda 205000 4100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10532e+03 1.18287e+04 1.55170e+01 6.80618e+01 -8.90906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36886e+04 -1.51192e+04 -1.22881e+05 3.06635e+04 -9.22172e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 -3.16315e+01 1.90039e-04 DD step 209999 load imb.: force 7.2% Step Time Lambda 210000 4200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99671e+03 1.19393e+04 1.47266e+01 6.03351e+01 -8.83409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38589e+04 -1.50281e+04 -1.22217e+05 3.03968e+04 -9.18200e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 1.73930e+01 2.07667e-04 DD step 214999 load imb.: force 9.6% Step Time Lambda 215000 4300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03748e+03 1.17976e+04 3.27332e+01 5.05642e+01 -8.94385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38029e+04 -1.50674e+04 -1.23390e+05 3.10931e+04 -9.22974e+04 Temperature Pressure (bar) Constr. rmsd 3.04529e+02 5.77363e+01 1.90751e-04 DD step 219999 load imb.: force 8.3% Step Time Lambda 220000 4400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14877e+03 1.22271e+04 3.25036e+01 4.78622e+01 -8.91385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48474e+04 -1.51619e+04 -1.23692e+05 3.04911e+04 -9.32005e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 -4.27120e+01 1.98490e-04 DD step 224999 load imb.: force 9.2% Step Time Lambda 225000 4500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98879e+03 1.17665e+04 1.45731e+01 5.85734e+01 -8.92429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35222e+04 -1.48163e+04 -1.22753e+05 3.07068e+04 -9.20460e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -9.97672e+01 2.03548e-04 DD step 229999 load imb.: force 9.2% Step Time Lambda 230000 4600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14138e+03 1.18132e+04 2.78156e+01 5.26280e+01 -8.88770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40767e+04 -1.49917e+04 -1.22910e+05 3.02703e+04 -9.26402e+04 Temperature Pressure (bar) Constr. rmsd 2.96471e+02 -1.22091e+01 1.90063e-04 DD step 234999 load imb.: force 9.4% Step Time Lambda 235000 4700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02621e+03 1.17190e+04 4.63342e+01 5.06456e+01 -8.88189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39147e+04 -1.49679e+04 -1.22859e+05 3.04761e+04 -9.23831e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -1.70162e+01 1.91110e-04 DD step 239999 load imb.: force 8.3% Step Time Lambda 240000 4800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99307e+03 1.19949e+04 1.24713e+01 5.37508e+01 -8.92139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42483e+04 -1.50190e+04 -1.23427e+05 3.09162e+04 -9.25108e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 -5.36419e+01 2.04221e-04 DD step 244999 load imb.: force 9.6% Step Time Lambda 245000 4900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99021e+03 1.18805e+04 1.81310e+01 7.28643e+01 -8.90205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35827e+04 -1.49717e+04 -1.22613e+05 3.06698e+04 -9.19435e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 -4.69610e+01 2.06653e-04 DD step 249999 load imb.: force 8.3% Step Time Lambda 250000 5000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84352e+03 1.17043e+04 2.59654e+01 7.64409e+01 -8.86043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35159e+04 -1.48699e+04 -1.22340e+05 3.07250e+04 -9.16148e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 -1.26376e+00 1.97816e-04 DD step 254999 load imb.: force 8.1% Step Time Lambda 255000 5100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06737e+03 1.19321e+04 7.38816e+00 8.80923e+01 -8.94054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44010e+04 -1.50691e+04 -1.23781e+05 3.05138e+04 -9.32667e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 2.54597e+01 1.91375e-04 DD step 259999 load imb.: force 7.9% Step Time Lambda 260000 5200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93951e+03 1.17408e+04 1.80240e+01 7.46039e+01 -8.89250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37676e+04 -1.49755e+04 -1.22895e+05 3.06539e+04 -9.22413e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 6.24549e+01 1.95735e-04 DD step 264999 load imb.: force 9.4% Step Time Lambda 265000 5300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80897e+03 1.20206e+04 7.50988e+00 6.01382e+01 -8.87238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42900e+04 -1.49966e+04 -1.23113e+05 3.09548e+04 -9.21584e+04 Temperature Pressure (bar) Constr. rmsd 3.03175e+02 7.30534e+01 1.99826e-04 DD step 269999 load imb.: force 9.3% Step Time Lambda 270000 5400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13147e+03 1.18089e+04 2.11267e+01 6.46512e+01 -8.89341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33372e+04 -1.51512e+04 -1.22396e+05 3.05120e+04 -9.18845e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 3.64378e+01 1.87747e-04 DD step 274999 load imb.: force 9.1% Step Time Lambda 275000 5500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23261e+03 1.19132e+04 2.54955e+01 5.82243e+01 -8.91174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.50933e+04 -1.23040e+05 3.14773e+04 -9.15632e+04 Temperature Pressure (bar) Constr. rmsd 3.08292e+02 5.77177e+01 2.01970e-04 DD step 279999 load imb.: force 10.1% Step Time Lambda 280000 5600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01919e+03 1.18828e+04 1.08445e+01 4.67038e+01 -8.95560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31697e+04 -1.48129e+04 -1.22579e+05 3.06186e+04 -9.19605e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 7.19568e+00 1.95120e-04 DD step 284999 load imb.: force 8.0% Step Time Lambda 285000 5700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98084e+03 1.18269e+04 1.97231e+01 5.53866e+01 -8.89802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37490e+04 -1.48724e+04 -1.22719e+05 3.08104e+04 -9.19083e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 6.85580e+01 2.01712e-04 DD step 289999 load imb.: force 8.8% Step Time Lambda 290000 5800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22505e+03 1.18667e+04 1.59534e+01 7.95685e+01 -8.92340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38349e+04 -1.52668e+04 -1.23148e+05 3.07005e+04 -9.24480e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 -3.78026e+01 2.05936e-04 Writing checkpoint, step 291900 at Fri Mar 6 17:03:22 2015 DD step 294999 load imb.: force 9.1% Step Time Lambda 295000 5900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04309e+03 1.17952e+04 1.53873e+01 5.48682e+01 -8.94373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36965e+04 -1.49709e+04 -1.23196e+05 3.05228e+04 -9.26735e+04 Temperature Pressure (bar) Constr. rmsd 2.98943e+02 5.49131e+01 1.93558e-04 DD step 299999 load imb.: force 8.6% Step Time Lambda 300000 6000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93875e+03 1.18575e+04 5.43660e+00 4.55567e+01 -8.94000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29240e+04 -1.49070e+04 -1.22384e+05 3.04943e+04 -9.18895e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 -6.51472e+01 1.82775e-04 DD step 304999 load imb.: force 8.7% Step Time Lambda 305000 6100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93856e+03 1.19270e+04 2.17422e+01 5.21320e+01 -8.88938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41005e+04 -1.50861e+04 -1.23141e+05 3.11291e+04 -9.20119e+04 Temperature Pressure (bar) Constr. rmsd 3.04882e+02 1.04104e+02 2.12339e-04 DD step 309999 load imb.: force 9.1% Step Time Lambda 310000 6200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14516e+03 1.17919e+04 2.29053e+01 5.96734e+01 -9.00249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39424e+04 -1.48945e+04 -1.23842e+05 3.10213e+04 -9.28209e+04 Temperature Pressure (bar) Constr. rmsd 3.03826e+02 -1.97535e+01 1.94010e-04 DD step 314999 load imb.: force 9.5% Step Time Lambda 315000 6300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89682e+03 1.18885e+04 2.32127e+01 7.10664e+01 -8.91385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37865e+04 -1.49411e+04 -1.22987e+05 3.08295e+04 -9.21570e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 -7.27237e+01 1.89521e-04 DD step 319999 load imb.: force 10.5% Step Time Lambda 320000 6400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01712e+03 1.19607e+04 2.40764e+01 5.62977e+01 -8.93579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.51304e+04 -1.23927e+05 3.07024e+04 -9.32243e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 -1.78246e+01 1.92381e-04 DD step 324999 load imb.: force 8.1% Step Time Lambda 325000 6500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94453e+03 1.18880e+04 1.14676e+01 5.61877e+01 -8.95670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38177e+04 -1.50194e+04 -1.23504e+05 3.06466e+04 -9.28573e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 -1.80208e+01 1.88290e-04 DD step 329999 load imb.: force 9.5% Step Time Lambda 330000 6600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00531e+03 1.18290e+04 1.96601e+01 5.07664e+01 -8.96554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37596e+04 -1.48305e+04 -1.23341e+05 3.09725e+04 -9.23683e+04 Temperature Pressure (bar) Constr. rmsd 3.03348e+02 7.58523e+01 1.94986e-04 DD step 334999 load imb.: force 8.2% Step Time Lambda 335000 6700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90663e+03 1.19138e+04 2.06852e+01 5.67347e+01 -8.85765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41583e+04 -1.49576e+04 -1.22794e+05 3.04324e+04 -9.23621e+04 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 -4.42981e+01 2.01307e-04 DD step 339999 load imb.: force 7.5% Step Time Lambda 340000 6800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93070e+03 1.18142e+04 1.57036e+01 4.18860e+01 -8.87779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40985e+04 -1.49287e+04 -1.23003e+05 3.06304e+04 -9.23722e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 -1.27416e+02 1.95155e-04 DD step 344999 load imb.: force 8.2% Step Time Lambda 345000 6900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81515e+03 1.20612e+04 1.45049e+01 7.94541e+01 -8.91226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46411e+04 -1.50989e+04 -1.23892e+05 3.04584e+04 -9.34339e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 8.49064e+00 2.06502e-04 DD step 349999 load imb.: force 7.5% Step Time Lambda 350000 7000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11871e+03 1.16634e+04 9.86760e+00 4.36389e+01 -8.92795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34308e+04 -1.48970e+04 -1.22772e+05 3.07122e+04 -9.20594e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -1.81533e+01 2.05488e-04 DD step 354999 load imb.: force 7.1% Step Time Lambda 355000 7100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15198e+03 1.19409e+04 2.80141e+01 4.83578e+01 -8.95904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39407e+04 -1.49697e+04 -1.23332e+05 3.04516e+04 -9.28800e+04 Temperature Pressure (bar) Constr. rmsd 2.98246e+02 -6.68178e+00 1.90458e-04 DD step 359999 load imb.: force 10.0% Step Time Lambda 360000 7200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97733e+03 1.20720e+04 1.02887e+01 4.95439e+01 -8.94440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40453e+04 -1.50624e+04 -1.23443e+05 3.06448e+04 -9.27978e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 8.35693e+00 2.09016e-04 DD step 364999 load imb.: force 9.7% Step Time Lambda 365000 7300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97205e+03 1.18805e+04 2.04337e+01 5.90292e+01 -8.92840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40755e+04 -1.49583e+04 -1.23386e+05 3.03493e+04 -9.30364e+04 Temperature Pressure (bar) Constr. rmsd 2.97244e+02 -2.71809e+01 1.95856e-04 DD step 369999 load imb.: force 9.4% Step Time Lambda 370000 7400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09413e+03 1.20346e+04 2.16066e+01 5.17627e+01 -8.90162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41019e+04 -1.50585e+04 -1.22974e+05 3.08021e+04 -9.21723e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 8.85201e+01 2.07520e-04 DD step 374999 load imb.: force 11.1% Step Time Lambda 375000 7500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91155e+03 1.17525e+04 3.23924e+01 6.45841e+01 -8.91921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30479e+04 -1.47982e+04 -1.22277e+05 3.01486e+04 -9.21286e+04 Temperature Pressure (bar) Constr. rmsd 2.95278e+02 1.43188e+01 1.98213e-04 DD step 379999 load imb.: force 11.0% Step Time Lambda 380000 7600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91185e+03 1.18828e+04 2.62113e+01 5.14988e+01 -8.90366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39999e+04 -1.49800e+04 -1.23144e+05 3.08249e+04 -9.23192e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 1.26508e+02 1.92327e-04 DD step 384999 load imb.: force 9.3% Step Time Lambda 385000 7700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13166e+03 1.19236e+04 1.95828e+01 6.82204e+01 -8.88971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44084e+04 -1.50699e+04 -1.23232e+05 3.05926e+04 -9.26397e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 6.02581e+01 1.93107e-04 DD step 389999 load imb.: force 8.6% Step Time Lambda 390000 7800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04434e+03 1.19458e+04 1.20073e+01 6.62296e+01 -8.92914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43536e+04 -1.49996e+04 -1.23576e+05 3.05151e+04 -9.30611e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 2.14782e+01 1.85994e-04 DD step 394999 load imb.: force 8.9% Step Time Lambda 395000 7900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25441e+03 1.17062e+04 1.15931e+01 8.68088e+01 -8.95418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37671e+04 -1.48798e+04 -1.23130e+05 3.05588e+04 -9.25708e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 3.75071e+01 1.99935e-04 DD step 399999 load imb.: force 10.3% Step Time Lambda 400000 8000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91294e+03 1.18902e+04 1.87309e+01 5.17712e+01 -8.91188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36675e+04 -1.49405e+04 -1.22853e+05 3.11849e+04 -9.16682e+04 Temperature Pressure (bar) Constr. rmsd 3.05428e+02 -8.40748e+01 2.06157e-04 DD step 404999 load imb.: force 8.9% Step Time Lambda 405000 8100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76643e+03 1.19760e+04 1.36554e+01 5.28853e+01 -8.91627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39893e+04 -1.49941e+04 -1.23337e+05 3.12498e+04 -9.20874e+04 Temperature Pressure (bar) Constr. rmsd 3.06064e+02 3.46408e+01 2.04085e-04 DD step 409999 load imb.: force 8.8% Step Time Lambda 410000 8200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19383e+03 1.20623e+04 2.40170e+01 5.28333e+01 -8.92984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41273e+04 -1.51109e+04 -1.23204e+05 3.08009e+04 -9.24028e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 1.99638e+01 2.00972e-04 DD step 414999 load imb.: force 11.1% Step Time Lambda 415000 8300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07686e+03 1.18724e+04 2.38577e+01 4.76981e+01 -8.93461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35012e+04 -1.49280e+04 -1.22754e+05 3.02201e+04 -9.25344e+04 Temperature Pressure (bar) Constr. rmsd 2.95979e+02 -5.28768e+01 1.92495e-04 DD step 419999 load imb.: force 8.5% Step Time Lambda 420000 8400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12216e+03 1.19272e+04 1.53449e+01 5.80064e+01 -8.92127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38758e+04 -1.52319e+04 -1.23198e+05 3.00117e+04 -9.31860e+04 Temperature Pressure (bar) Constr. rmsd 2.93938e+02 1.18317e+00 2.01592e-04 DD step 424999 load imb.: force 9.2% Step Time Lambda 425000 8500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94522e+03 1.18196e+04 1.34577e+01 6.95608e+01 -8.94135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38075e+04 -1.50849e+04 -1.23458e+05 3.05831e+04 -9.28751e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 -1.45443e+01 1.92135e-04 DD step 429999 load imb.: force 8.3% Step Time Lambda 430000 8600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02305e+03 1.19086e+04 9.00691e+00 6.44140e+01 -8.90999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36057e+04 -1.49781e+04 -1.22679e+05 3.07612e+04 -9.19174e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 -6.68265e+01 1.93649e-04 DD step 434999 load imb.: force 9.6% Step Time Lambda 435000 8700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98091e+03 1.20127e+04 3.22459e+01 4.04942e+01 -8.92128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40906e+04 -1.51313e+04 -1.23368e+05 3.09580e+04 -9.24103e+04 Temperature Pressure (bar) Constr. rmsd 3.03206e+02 -7.54764e+01 1.87692e-04 Writing checkpoint, step 437295 at Fri Mar 6 17:18:22 2015 DD step 439999 load imb.: force 9.5% Step Time Lambda 440000 8800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92848e+03 1.18188e+04 1.38894e+01 6.05334e+01 -8.98862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35387e+04 -1.50047e+04 -1.23608e+05 3.09501e+04 -9.26578e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 -2.51739e+01 1.93124e-04 DD step 444999 load imb.: force 9.9% Step Time Lambda 445000 8900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27970e+03 1.19389e+04 1.13373e+01 6.94793e+01 -8.90388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40307e+04 -1.49636e+04 -1.22734e+05 3.09186e+04 -9.18152e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 -5.19687e+01 1.92736e-04 DD step 449999 load imb.: force 9.7% Step Time Lambda 450000 9000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98902e+03 1.18750e+04 1.47660e+01 8.39468e+01 -8.85357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45446e+04 -1.50170e+04 -1.23135e+05 3.10086e+04 -9.21260e+04 Temperature Pressure (bar) Constr. rmsd 3.03701e+02 4.23364e+01 1.90385e-04 DD step 454999 load imb.: force 9.6% Step Time Lambda 455000 9100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04767e+03 1.19650e+04 1.30502e+01 8.63339e+01 -8.94433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38964e+04 -1.50661e+04 -1.23294e+05 3.07146e+04 -9.25790e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 -1.94010e+01 1.89750e-04 DD step 459999 load imb.: force 8.5% Step Time Lambda 460000 9200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01323e+03 1.17171e+04 1.50541e+01 5.95059e+01 -8.92535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36586e+04 -1.49649e+04 -1.23072e+05 3.06702e+04 -9.24019e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 8.22692e+01 1.92001e-04 DD step 464999 load imb.: force 10.2% Step Time Lambda 465000 9300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96508e+03 1.18007e+04 1.64340e+01 8.50159e+01 -8.93289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44103e+04 -1.50051e+04 -1.23877e+05 3.07194e+04 -9.31577e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 4.12141e+01 2.00244e-04 DD step 469999 load imb.: force 9.4% Step Time Lambda 470000 9400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03768e+03 1.20583e+04 2.19119e+01 5.14483e+01 -8.89549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36838e+04 -1.51510e+04 -1.22620e+05 3.07138e+04 -9.19065e+04 Temperature Pressure (bar) Constr. rmsd 3.00815e+02 -4.33266e+01 2.02297e-04 DD step 474999 load imb.: force 9.3% Step Time Lambda 475000 9500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96763e+03 1.17781e+04 1.54013e+01 7.63251e+01 -8.95191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43079e+04 -1.48114e+04 -1.23801e+05 3.09189e+04 -9.28820e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 2.83398e+01 2.08077e-04 DD step 479999 load imb.: force 9.2% Step Time Lambda 480000 9600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25489e+03 1.19255e+04 1.90823e+01 5.35677e+01 -8.87716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40153e+04 -1.51713e+04 -1.22705e+05 3.06142e+04 -9.20908e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 6.99259e+00 1.96810e-04 DD step 484999 load imb.: force 8.9% Step Time Lambda 485000 9700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95980e+03 1.20122e+04 1.72111e+01 3.38302e+01 -8.88532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40735e+04 -1.49976e+04 -1.22901e+05 3.05770e+04 -9.23243e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 -7.64440e+00 2.06486e-04 DD step 489999 load imb.: force 10.3% Step Time Lambda 490000 9800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12147e+03 1.20412e+04 1.80206e+01 5.64833e+01 -8.97851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45055e+04 -1.51459e+04 -1.24199e+05 3.06440e+04 -9.35554e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -5.02574e+01 1.98765e-04 DD step 494999 load imb.: force 9.5% Step Time Lambda 495000 9900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21755e+03 1.21668e+04 1.28043e+01 7.02211e+01 -8.94722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43777e+04 -1.51584e+04 -1.23541e+05 3.06885e+04 -9.28524e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -4.39282e+01 2.06503e-04 DD step 499999 load imb.: force 7.7% Step Time Lambda 500000 10000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90855e+03 1.19075e+04 3.63479e+01 6.12373e+01 -8.90742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43542e+04 -1.50674e+04 -1.23582e+05 3.05618e+04 -9.30203e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -8.19070e+00 2.02381e-04 DD step 504999 load imb.: force 8.8% Step Time Lambda 505000 10100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03272e+03 1.17960e+04 1.53587e+01 5.64177e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32587e+04 -1.49708e+04 -1.22689e+05 3.01021e+04 -9.25866e+04 Temperature Pressure (bar) Constr. rmsd 2.94824e+02 -1.12662e+02 1.92894e-04 DD step 509999 load imb.: force 8.8% Step Time Lambda 510000 10200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14919e+03 1.19744e+04 1.22183e+01 6.89546e+01 -8.89809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.50984e+04 -1.23302e+05 3.05003e+04 -9.28018e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 3.24441e+01 2.18376e-04 DD step 514999 load imb.: force 8.6% Step Time Lambda 515000 10300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97641e+03 1.19939e+04 2.12850e+01 7.66807e+01 -8.95185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37667e+04 -1.50105e+04 -1.23227e+05 3.07701e+04 -9.24573e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 8.79038e+00 2.02503e-04 DD step 519999 load imb.: force 7.9% Step Time Lambda 520000 10400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94917e+03 1.19580e+04 1.60069e+01 2.87092e+01 -8.90993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41295e+04 -1.51500e+04 -1.23427e+05 3.05261e+04 -9.29009e+04 Temperature Pressure (bar) Constr. rmsd 2.98976e+02 -3.48673e+01 2.01889e-04 DD step 524999 load imb.: force 8.5% Step Time Lambda 525000 10500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07771e+03 1.21024e+04 1.16707e+01 4.27121e+01 -8.90865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43237e+04 -1.52739e+04 -1.23450e+05 3.02596e+04 -9.31899e+04 Temperature Pressure (bar) Constr. rmsd 2.96366e+02 -4.02907e+01 2.04795e-04 DD step 529999 load imb.: force 9.8% Step Time Lambda 530000 10600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84807e+03 1.21025e+04 1.97396e+01 6.08042e+01 -8.89933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43372e+04 -1.51697e+04 -1.23469e+05 3.05853e+04 -9.28838e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 7.75783e+01 2.07118e-04 DD step 534999 load imb.: force 8.8% Step Time Lambda 535000 10700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93879e+03 1.21018e+04 1.94092e+01 5.25191e+01 -8.90135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44848e+04 -1.51111e+04 -1.23497e+05 3.09195e+04 -9.25775e+04 Temperature Pressure (bar) Constr. rmsd 3.02829e+02 -2.62014e+01 2.01126e-04 DD step 539999 load imb.: force 10.9% Step Time Lambda 540000 10800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91542e+03 1.20420e+04 1.87540e+01 6.29194e+01 -8.91355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40823e+04 -1.49111e+04 -1.23090e+05 3.08941e+04 -9.21958e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 -3.28021e+00 1.90388e-04 DD step 544999 load imb.: force 10.2% Step Time Lambda 545000 10900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02923e+03 1.17743e+04 1.74475e+01 5.01032e+01 -8.96776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35832e+04 -1.49181e+04 -1.23308e+05 3.06049e+04 -9.27029e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 4.89694e+01 1.96833e-04 DD step 549999 load imb.: force 7.9% Step Time Lambda 550000 11000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06470e+03 1.17689e+04 1.46118e+01 5.68103e+01 -8.89155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38352e+04 -1.49569e+04 -1.22803e+05 3.08476e+04 -9.19550e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 5.78445e+00 1.99659e-04 DD step 554999 load imb.: force 9.9% Step Time Lambda 555000 11100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06746e+03 1.19897e+04 1.31658e+01 7.00242e+01 -8.95849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41393e+04 -1.50065e+04 -1.23590e+05 3.00687e+04 -9.35217e+04 Temperature Pressure (bar) Constr. rmsd 2.94496e+02 -1.53424e+01 1.85029e-04 DD step 559999 load imb.: force 10.0% Step Time Lambda 560000 11200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08423e+03 1.19458e+04 1.99101e+01 4.68811e+01 -8.88001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38103e+04 -1.50270e+04 -1.22541e+05 3.05906e+04 -9.19500e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 -3.59820e+01 1.90455e-04 DD step 564999 load imb.: force 11.0% Step Time Lambda 565000 11300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94339e+03 1.19801e+04 1.40931e+01 5.87858e+01 -8.85300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44074e+04 -1.50201e+04 -1.22961e+05 3.10690e+04 -9.18921e+04 Temperature Pressure (bar) Constr. rmsd 3.04293e+02 1.30719e+01 1.98059e-04 DD step 569999 load imb.: force 9.9% Step Time Lambda 570000 11400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85193e+03 1.16503e+04 1.80998e+01 7.35525e+01 -8.92631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29887e+04 -1.46649e+04 -1.22323e+05 2.98342e+04 -9.24887e+04 Temperature Pressure (bar) Constr. rmsd 2.92199e+02 -2.07486e+01 1.91871e-04 DD step 574999 load imb.: force 10.7% Step Time Lambda 575000 11500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03149e+03 1.18932e+04 1.45166e+01 5.26414e+01 -8.93295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33573e+04 -1.50403e+04 -1.22735e+05 3.08806e+04 -9.18546e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 -4.63143e+01 2.01325e-04 DD step 579999 load imb.: force 8.1% Step Time Lambda 580000 11600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88831e+03 1.16884e+04 2.82880e+01 6.18440e+01 -8.94858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35109e+04 -1.48917e+04 -1.23221e+05 3.08477e+04 -9.23738e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -4.68112e+01 1.96223e-04 Writing checkpoint, step 582715 at Fri Mar 6 17:33:22 2015 DD step 584999 load imb.: force 9.2% Step Time Lambda 585000 11700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84069e+03 1.18389e+04 2.25727e+01 6.09651e+01 -8.86890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40900e+04 -1.49897e+04 -1.23006e+05 3.06889e+04 -9.23167e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 5.55893e+01 1.93336e-04 DD step 589999 load imb.: force 9.6% Step Time Lambda 590000 11800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98402e+03 1.18961e+04 1.86264e+01 5.99065e+01 -8.94279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37127e+04 -1.48337e+04 -1.23016e+05 3.09056e+04 -9.21100e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 1.68876e+01 1.94970e-04 DD step 594999 load imb.: force 8.7% Step Time Lambda 595000 11900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87449e+03 1.20702e+04 2.45047e+01 6.37001e+01 -9.02094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39305e+04 -1.50775e+04 -1.24184e+05 3.03602e+04 -9.38242e+04 Temperature Pressure (bar) Constr. rmsd 2.97352e+02 -2.13336e+01 1.96601e-04 DD step 599999 load imb.: force 8.0% Step Time Lambda 600000 12000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06097e+03 1.18481e+04 1.82924e+01 4.17935e+01 -8.91734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39544e+04 -1.49788e+04 -1.23137e+05 3.05662e+04 -9.25712e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 -1.90286e+00 1.96547e-04 DD step 604999 load imb.: force 10.4% Step Time Lambda 605000 12100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02343e+03 1.19582e+04 1.56291e+01 4.61863e+01 -8.92844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36219e+04 -1.49583e+04 -1.22821e+05 3.12541e+04 -9.15670e+04 Temperature Pressure (bar) Constr. rmsd 3.06106e+02 -8.29471e+01 1.99009e-04 DD step 609999 load imb.: force 9.0% Step Time Lambda 610000 12200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07626e+03 1.17745e+04 2.41689e+01 4.69302e+01 -8.97188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36005e+04 -1.49899e+04 -1.23387e+05 3.07604e+04 -9.26269e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 6.08009e+01 1.95923e-04 DD step 614999 load imb.: force 10.6% Step Time Lambda 615000 12300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88456e+03 1.21476e+04 9.73758e+00 4.70707e+01 -8.89409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43681e+04 -1.50864e+04 -1.23306e+05 3.00541e+04 -9.32524e+04 Temperature Pressure (bar) Constr. rmsd 2.94353e+02 -4.46791e+01 1.93943e-04 DD step 619999 load imb.: force 11.2% Step Time Lambda 620000 12400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13937e+03 1.19027e+04 3.12061e+01 6.09257e+01 -8.89641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42022e+04 -1.51599e+04 -1.23192e+05 3.03847e+04 -9.28073e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 -1.67003e+01 2.00617e-04 DD step 624999 load imb.: force 8.4% Step Time Lambda 625000 12500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14693e+03 1.20800e+04 3.62101e+01 7.03115e+01 -8.91176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45053e+04 -1.51468e+04 -1.23436e+05 3.06236e+04 -9.28126e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 2.66016e+01 2.11846e-04 DD step 629999 load imb.: force 9.4% Step Time Lambda 630000 12600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88056e+03 1.18549e+04 1.36769e+01 6.27463e+01 -8.88730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43530e+04 -1.49047e+04 -1.23319e+05 3.09446e+04 -9.23741e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 5.88363e+01 2.12371e-04 DD step 634999 load imb.: force 11.1% Step Time Lambda 635000 12700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93165e+03 1.19758e+04 1.91437e+01 5.89502e+01 -8.86798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38441e+04 -1.49960e+04 -1.22534e+05 3.06065e+04 -9.19278e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 5.24272e+01 1.79835e-04 DD step 639999 load imb.: force 10.2% Step Time Lambda 640000 12800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00517e+03 1.18510e+04 2.62642e+01 5.54893e+01 -8.93150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42542e+04 -1.50008e+04 -1.23632e+05 3.03699e+04 -9.32623e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 3.38489e+01 2.15470e-04 DD step 644999 load imb.: force 9.3% Step Time Lambda 645000 12900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06632e+03 1.18016e+04 2.04384e+01 5.26318e+01 -8.92469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35963e+04 -1.51650e+04 -1.23067e+05 3.06023e+04 -9.24650e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -3.74050e+01 1.99157e-04 DD step 649999 load imb.: force 8.1% Step Time Lambda 650000 13000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86096e+03 1.20978e+04 2.09663e+01 6.52996e+01 -8.93439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41064e+04 -1.50487e+04 -1.23454e+05 3.06306e+04 -9.28233e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -1.72097e+01 1.91895e-04 DD step 654999 load imb.: force 7.9% Step Time Lambda 655000 13100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98316e+03 1.19792e+04 1.99985e+01 5.70636e+01 -8.89654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.50666e+04 -1.23500e+05 3.08288e+04 -9.26709e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 6.33605e+01 2.01044e-04 DD step 659999 load imb.: force 8.7% Step Time Lambda 660000 13200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00143e+03 1.19606e+04 1.76192e+01 7.30927e+01 -8.93498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.50507e+04 -1.23334e+05 3.05404e+04 -9.27939e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 3.24747e+01 1.87393e-04 DD step 664999 load imb.: force 9.0% Step Time Lambda 665000 13300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02886e+03 1.19732e+04 1.51620e+01 6.59058e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39268e+04 -1.50995e+04 -1.23197e+05 3.01998e+04 -9.29971e+04 Temperature Pressure (bar) Constr. rmsd 2.95780e+02 -5.46432e+01 1.98132e-04 DD step 669999 load imb.: force 9.6% Step Time Lambda 670000 13400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11170e+03 1.20591e+04 2.65649e+01 5.09973e+01 -8.95537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39065e+04 -1.51190e+04 -1.23331e+05 3.08384e+04 -9.24924e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 -3.13182e+01 1.95945e-04 DD step 674999 load imb.: force 7.6% Step Time Lambda 675000 13500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16278e+03 1.21029e+04 2.82144e+01 6.23969e+01 -8.92620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44368e+04 -1.52189e+04 -1.23561e+05 3.09248e+04 -9.26366e+04 Temperature Pressure (bar) Constr. rmsd 3.02881e+02 -6.36991e+01 1.91452e-04 DD step 679999 load imb.: force 9.5% Step Time Lambda 680000 13600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17643e+03 1.19649e+04 2.66152e+01 7.53388e+01 -8.92628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41709e+04 -1.51096e+04 -1.23300e+05 3.05908e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 1.05865e+02 2.02467e-04 DD step 684999 load imb.: force 9.6% Step Time Lambda 685000 13700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92496e+03 1.19210e+04 1.22010e+01 5.28477e+01 -8.92857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35234e+04 -1.51593e+04 -1.23057e+05 3.03691e+04 -9.26883e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 -3.51311e+01 1.85553e-04 DD step 689999 load imb.: force 8.6% Step Time Lambda 690000 13800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96287e+03 1.19779e+04 2.12916e+01 6.12717e+01 -8.98877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39307e+04 -1.49480e+04 -1.23743e+05 3.06480e+04 -9.30952e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -1.69698e+01 2.03151e-04 DD step 694999 load imb.: force 9.1% Step Time Lambda 695000 13900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96636e+03 1.18236e+04 1.38090e+01 5.95794e+01 -8.93805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30749e+04 -1.49267e+04 -1.22519e+05 3.03551e+04 -9.21637e+04 Temperature Pressure (bar) Constr. rmsd 2.97301e+02 -1.11728e+02 2.00802e-04 DD step 699999 load imb.: force 11.1% Step Time Lambda 700000 14000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92618e+03 1.18380e+04 1.59398e+01 6.68995e+01 -8.96884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35203e+04 -1.49952e+04 -1.23357e+05 3.04543e+04 -9.29025e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 -2.53290e+01 1.95307e-04 DD step 704999 load imb.: force 10.2% Step Time Lambda 705000 14100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82907e+03 1.18224e+04 1.60903e+01 5.50386e+01 -8.95052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33226e+04 -1.48204e+04 -1.22926e+05 3.09276e+04 -9.19980e+04 Temperature Pressure (bar) Constr. rmsd 3.02909e+02 -3.35730e+01 2.05732e-04 DD step 709999 load imb.: force 7.8% Step Time Lambda 710000 14200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96402e+03 1.19138e+04 2.95822e+01 5.49170e+01 -8.92762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38113e+04 -1.49006e+04 -1.23026e+05 3.09771e+04 -9.20486e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 -1.09804e+00 1.94179e-04 DD step 714999 load imb.: force 9.3% Step Time Lambda 715000 14300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06470e+03 1.19268e+04 2.19722e+01 7.70719e+01 -9.00668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38042e+04 -1.50297e+04 -1.23810e+05 3.05494e+04 -9.32607e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 -3.68592e+01 2.02171e-04 DD step 719999 load imb.: force 8.9% Step Time Lambda 720000 14400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90859e+03 1.19071e+04 1.90500e+01 6.38844e+01 -8.92945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38677e+04 -1.50267e+04 -1.23290e+05 3.04688e+04 -9.28215e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -3.89724e+01 1.98923e-04 DD step 724999 load imb.: force 7.5% Step Time Lambda 725000 14500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25658e+03 1.19825e+04 1.89654e+01 5.55146e+01 -8.94125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43945e+04 -1.51566e+04 -1.23650e+05 3.11464e+04 -9.25035e+04 Temperature Pressure (bar) Constr. rmsd 3.05051e+02 -2.70155e+01 2.04173e-04 Writing checkpoint, step 728305 at Fri Mar 6 17:48:22 2015 DD step 729999 load imb.: force 9.7% Step Time Lambda 730000 14600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27675e+03 1.17581e+04 2.03278e+01 6.54191e+01 -8.96921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38391e+04 -1.50026e+04 -1.23413e+05 3.07327e+04 -9.26805e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -6.29252e+01 2.02713e-04 DD step 734999 load imb.: force 8.6% Step Time Lambda 735000 14700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04612e+03 1.18159e+04 2.25024e+01 5.06236e+01 -8.97093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36552e+04 -1.50323e+04 -1.23462e+05 3.08319e+04 -9.26297e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 -9.03675e+01 1.96043e-04 DD step 739999 load imb.: force 10.1% Step Time Lambda 740000 14800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07292e+03 1.17851e+04 1.63930e+01 6.19752e+01 -8.94858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.49541e+04 -1.23561e+05 3.07291e+04 -9.28315e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 -3.46911e+01 2.00937e-04 DD step 744999 load imb.: force 8.2% Step Time Lambda 745000 14900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89576e+03 1.19623e+04 1.38628e+01 7.21096e+01 -8.92696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40696e+04 -1.49571e+04 -1.23352e+05 3.04211e+04 -9.29312e+04 Temperature Pressure (bar) Constr. rmsd 2.97948e+02 6.65008e+01 2.09759e-04 DD step 749999 load imb.: force 8.8% Step Time Lambda 750000 15000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87728e+03 1.18834e+04 3.45819e+01 5.71103e+01 -8.94185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38506e+04 -1.49353e+04 -1.23352e+05 3.05482e+04 -9.28038e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 -3.95141e+01 2.12298e-04 DD step 754999 load imb.: force 9.0% Step Time Lambda 755000 15100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12126e+03 1.19071e+04 9.25307e+00 6.33797e+01 -8.93259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45268e+04 -1.50188e+04 -1.23770e+05 3.04651e+04 -9.33053e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 -2.17615e+01 2.14173e-04 DD step 759999 load imb.: force 8.3% Step Time Lambda 760000 15200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05958e+03 1.17561e+04 2.27176e+01 5.99125e+01 -8.94905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38316e+04 -1.49350e+04 -1.23359e+05 3.07861e+04 -9.25727e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 -4.87245e+01 1.96774e-04 DD step 764999 load imb.: force 9.4% Step Time Lambda 765000 15300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06092e+03 1.21483e+04 1.35847e+01 5.65707e+01 -8.91202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45231e+04 -1.51253e+04 -1.23489e+05 3.05727e+04 -9.29164e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 6.69981e+01 2.09518e-04 DD step 769999 load imb.: force 8.6% Step Time Lambda 770000 15400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32119e+03 1.19764e+04 1.49105e+01 4.95038e+01 -8.96054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45032e+04 -1.50996e+04 -1.23846e+05 3.04390e+04 -9.34071e+04 Temperature Pressure (bar) Constr. rmsd 2.98123e+02 2.28123e+01 2.02865e-04 DD step 774999 load imb.: force 7.7% Step Time Lambda 775000 15500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12584e+03 1.19034e+04 1.07782e+01 6.42786e+01 -8.98189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.51184e+04 -1.23810e+05 3.09256e+04 -9.28845e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 -1.08802e+01 2.01248e-04 DD step 779999 load imb.: force 10.2% Step Time Lambda 780000 15600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04955e+03 1.17420e+04 1.47888e+01 6.43735e+01 -8.90422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33700e+04 -1.49941e+04 -1.22536e+05 3.05241e+04 -9.20115e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 -1.09540e+02 1.97468e-04 DD step 784999 load imb.: force 11.0% Step Time Lambda 785000 15700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08722e+03 1.17984e+04 1.29491e+01 6.62448e+01 -8.89839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37609e+04 -1.49774e+04 -1.22757e+05 3.05233e+04 -9.22341e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 8.63157e+01 2.00108e-04 DD step 789999 load imb.: force 11.0% Step Time Lambda 790000 15800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01375e+03 1.16103e+04 2.80382e+01 7.97884e+01 -8.94076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35474e+04 -1.47933e+04 -1.23016e+05 3.02011e+04 -9.28153e+04 Temperature Pressure (bar) Constr. rmsd 2.95793e+02 -4.71905e+01 1.88179e-04 DD step 794999 load imb.: force 8.4% Step Time Lambda 795000 15900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11899e+03 1.18602e+04 2.76781e+01 5.02785e+01 -8.98015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35846e+04 -1.49578e+04 -1.23287e+05 3.06985e+04 -9.25882e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 4.22715e+01 1.98921e-04 DD step 799999 load imb.: force 10.3% Step Time Lambda 800000 16000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84459e+03 1.18392e+04 1.95618e+01 6.41021e+01 -8.94413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37224e+04 -1.48603e+04 -1.23257e+05 3.05419e+04 -9.27148e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 6.13047e+00 2.00354e-04 DD step 804999 load imb.: force 8.3% Step Time Lambda 805000 16100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96310e+03 1.19623e+04 1.19250e+01 5.05223e+01 -8.95181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41973e+04 -1.50543e+04 -1.23782e+05 3.06079e+04 -9.31740e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 9.50074e+00 1.95916e-04 DD step 809999 load imb.: force 9.1% Step Time Lambda 810000 16200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03252e+03 1.20423e+04 1.11147e+01 5.72739e+01 -8.91401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40512e+04 -1.50571e+04 -1.23105e+05 3.05652e+04 -9.25401e+04 Temperature Pressure (bar) Constr. rmsd 2.99359e+02 3.32126e+01 1.99020e-04 DD step 814999 load imb.: force 11.5% Step Time Lambda 815000 16300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01994e+03 1.19063e+04 1.06757e+01 6.90207e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40351e+04 -1.51066e+04 -1.23389e+05 3.04927e+04 -9.28965e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -1.94994e+01 1.90751e-04 DD step 819999 load imb.: force 9.5% Step Time Lambda 820000 16400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99848e+03 1.18401e+04 1.46837e+01 5.84133e+01 -8.95420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38623e+04 -1.48279e+04 -1.23320e+05 3.07455e+04 -9.25750e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 1.12766e+02 1.94993e-04 DD step 824999 load imb.: force 9.4% Step Time Lambda 825000 16500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79431e+03 1.19601e+04 1.67152e+01 5.87528e+01 -8.93089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38715e+04 -1.49881e+04 -1.23339e+05 3.01764e+04 -9.31622e+04 Temperature Pressure (bar) Constr. rmsd 2.95551e+02 1.89439e+01 1.89793e-04 DD step 829999 load imb.: force 8.7% Step Time Lambda 830000 16600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13987e+03 1.16470e+04 1.68297e+01 6.94177e+01 -8.95497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36923e+04 -1.50099e+04 -1.23379e+05 3.05833e+04 -9.27954e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 -2.73886e+01 1.96158e-04 DD step 834999 load imb.: force 8.5% Step Time Lambda 835000 16700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06883e+03 1.18759e+04 1.49371e+01 5.94545e+01 -8.90431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39357e+04 -1.49434e+04 -1.22903e+05 3.02031e+04 -9.27000e+04 Temperature Pressure (bar) Constr. rmsd 2.95812e+02 6.00569e+01 2.08153e-04 DD step 839999 load imb.: force 9.4% Step Time Lambda 840000 16800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97335e+03 1.19623e+04 8.14411e+00 5.46197e+01 -8.90138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41253e+04 -1.49727e+04 -1.23113e+05 3.05548e+04 -9.25586e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 4.34555e+01 1.89373e-04 DD step 844999 load imb.: force 9.2% Step Time Lambda 845000 16900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81564e+03 1.18899e+04 6.71706e+00 7.62704e+01 -8.87800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38167e+04 -1.48734e+04 -1.22682e+05 3.07245e+04 -9.19570e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 -3.45729e+01 2.00565e-04 DD step 849999 load imb.: force 10.5% Step Time Lambda 850000 17000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07732e+03 1.19632e+04 2.02830e+01 5.11143e+01 -8.94541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38282e+04 -1.50477e+04 -1.23218e+05 3.08617e+04 -9.23563e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 1.74187e+01 1.84006e-04 DD step 854999 load imb.: force 9.1% Step Time Lambda 855000 17100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35505e+03 1.20004e+04 2.87173e+01 8.18611e+01 -8.97320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35824e+04 -1.50772e+04 -1.22926e+05 3.03773e+04 -9.25483e+04 Temperature Pressure (bar) Constr. rmsd 2.97519e+02 -3.60374e-01 2.03158e-04 DD step 859999 load imb.: force 8.4% Step Time Lambda 860000 17200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92640e+03 1.17930e+04 1.34173e+01 5.59796e+01 -8.91992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36020e+04 -1.50114e+04 -1.23024e+05 3.07620e+04 -9.22618e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 4.77214e+01 2.02653e-04 DD step 864999 load imb.: force 9.6% Step Time Lambda 865000 17300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87973e+03 1.20281e+04 1.84773e+01 6.91331e+01 -8.91833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44350e+04 -1.50721e+04 -1.23695e+05 3.02918e+04 -9.34032e+04 Temperature Pressure (bar) Constr. rmsd 2.96682e+02 -4.71824e+01 2.02493e-04 DD step 869999 load imb.: force 8.9% Step Time Lambda 870000 17400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13494e+03 1.18573e+04 1.80725e+01 5.80380e+01 -8.94599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36756e+04 -1.49839e+04 -1.23051e+05 3.12378e+04 -9.18132e+04 Temperature Pressure (bar) Constr. rmsd 3.05947e+02 -9.07362e+00 1.97275e-04 Writing checkpoint, step 873775 at Fri Mar 6 18:03:22 2015 DD step 874999 load imb.: force 10.9% Step Time Lambda 875000 17500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04156e+03 1.19125e+04 1.07767e+01 5.44630e+01 -8.94078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43446e+04 -1.50024e+04 -1.23736e+05 3.01398e+04 -9.35957e+04 Temperature Pressure (bar) Constr. rmsd 2.95192e+02 -1.80825e+01 2.00327e-04 DD step 879999 load imb.: force 8.0% Step Time Lambda 880000 17600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01506e+03 1.20131e+04 3.31162e+01 4.16606e+01 -8.95451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47731e+04 -1.51495e+04 -1.24365e+05 3.09533e+04 -9.34114e+04 Temperature Pressure (bar) Constr. rmsd 3.03160e+02 -4.08044e+00 1.95247e-04 DD step 884999 load imb.: force 8.9% Step Time Lambda 885000 17700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95598e+03 1.18887e+04 1.30299e+01 6.42747e+01 -8.94887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44527e+04 -1.51214e+04 -1.24141e+05 3.03771e+04 -9.37637e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 -2.18518e+01 1.90059e-04 DD step 889999 load imb.: force 7.8% Step Time Lambda 890000 17800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90162e+03 1.17961e+04 2.40517e+01 6.13932e+01 -8.95672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39255e+04 -1.48454e+04 -1.23555e+05 3.04429e+04 -9.31122e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 1.42167e+01 1.98577e-04 DD step 894999 load imb.: force 8.9% Step Time Lambda 895000 17900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19443e+03 1.19100e+04 1.24919e+01 5.65041e+01 -8.93040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35935e+04 -1.49994e+04 -1.22723e+05 3.02237e+04 -9.24997e+04 Temperature Pressure (bar) Constr. rmsd 2.96015e+02 4.61063e+00 1.97328e-04 DD step 899999 load imb.: force 9.9% Step Time Lambda 900000 18000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03424e+03 1.16194e+04 2.38627e+01 4.63386e+01 -8.94100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35326e+04 -1.48575e+04 -1.23076e+05 3.06644e+04 -9.24119e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 2.50513e+01 2.02516e-04 DD step 904999 load imb.: force 9.0% Step Time Lambda 905000 18100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08843e+03 1.18830e+04 2.45434e+01 5.34863e+01 -8.89697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40772e+04 -1.49765e+04 -1.22974e+05 3.08213e+04 -9.21526e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 1.83780e+01 1.90744e-04 DD step 909999 load imb.: force 10.7% Step Time Lambda 910000 18200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27063e+03 1.21404e+04 7.94768e+00 6.51450e+01 -8.91489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44112e+04 -1.51882e+04 -1.23264e+05 3.08803e+04 -9.23839e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 -3.14541e+01 1.86927e-04 DD step 914999 load imb.: force 8.6% Step Time Lambda 915000 18300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16903e+03 1.18362e+04 2.01832e+01 7.76749e+01 -8.93919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37396e+04 -1.50586e+04 -1.23087e+05 3.07598e+04 -9.23271e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 1.59746e+01 1.98121e-04 DD step 919999 load imb.: force 8.8% Step Time Lambda 920000 18400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05561e+03 1.20541e+04 1.29585e+01 5.68460e+01 -8.99056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43217e+04 -1.50778e+04 -1.24126e+05 3.04242e+04 -9.37013e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -5.00933e+01 1.95404e-04 DD step 924999 load imb.: force 10.0% Step Time Lambda 925000 18500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97130e+03 1.18898e+04 1.44085e+01 7.94820e+01 -8.97744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37419e+04 -1.50264e+04 -1.23588e+05 3.09341e+04 -9.26536e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -1.53452e+01 1.91441e-04 DD step 929999 load imb.: force 7.6% Step Time Lambda 930000 18600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98161e+03 1.19529e+04 8.49576e+00 6.00297e+01 -8.92494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44189e+04 -1.51202e+04 -1.23785e+05 3.10326e+04 -9.27529e+04 Temperature Pressure (bar) Constr. rmsd 3.03936e+02 1.47536e+01 2.00691e-04 DD step 934999 load imb.: force 10.1% Step Time Lambda 935000 18700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12776e+03 1.18870e+04 1.60353e+01 4.52268e+01 -8.93347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40536e+04 -1.50723e+04 -1.23385e+05 3.09550e+04 -9.24296e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 3.00767e+00 2.05844e-04 DD step 939999 load imb.: force 9.0% Step Time Lambda 940000 18800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94800e+03 1.17615e+04 2.42250e+01 5.57613e+01 -8.91595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39339e+04 -1.48442e+04 -1.23148e+05 3.05610e+04 -9.25870e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 2.24521e+01 1.98292e-04 DD step 944999 load imb.: force 9.4% Step Time Lambda 945000 18900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05445e+03 1.17685e+04 1.98489e+01 4.55193e+01 -8.90233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40856e+04 -1.50406e+04 -1.23261e+05 3.05805e+04 -9.26807e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 -4.73421e+01 1.96196e-04 DD step 949999 load imb.: force 9.5% Step Time Lambda 950000 19000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06250e+03 1.19277e+04 1.92374e+01 6.68120e+01 -8.96762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40321e+04 -1.50992e+04 -1.23731e+05 3.02347e+04 -9.34966e+04 Temperature Pressure (bar) Constr. rmsd 2.96122e+02 -4.12473e+00 2.09432e-04 DD step 954999 load imb.: force 7.9% Step Time Lambda 955000 19100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04681e+03 1.17261e+04 1.04216e+01 7.52860e+01 -8.93670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38336e+04 -1.50199e+04 -1.23362e+05 3.06962e+04 -9.26656e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 4.48769e+01 1.94979e-04 DD step 959999 load imb.: force 10.2% Step Time Lambda 960000 19200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15841e+03 1.20999e+04 1.91455e+01 6.03910e+01 -8.93114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44219e+04 -1.51504e+04 -1.23546e+05 3.04239e+04 -9.31221e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -1.09776e+02 2.00691e-04 DD step 964999 load imb.: force 9.3% Step Time Lambda 965000 19300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95038e+03 1.19758e+04 1.36615e+01 4.49725e+01 -8.92263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39895e+04 -1.50826e+04 -1.23314e+05 3.12290e+04 -9.20846e+04 Temperature Pressure (bar) Constr. rmsd 3.05860e+02 -3.84918e+01 2.14731e-04 DD step 969999 load imb.: force 8.6% Step Time Lambda 970000 19400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02105e+03 1.18689e+04 1.95874e+01 5.28765e+01 -8.93374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40658e+04 -1.49815e+04 -1.23422e+05 3.08693e+04 -9.25529e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 9.97665e+01 1.95005e-04 DD step 974999 load imb.: force 9.4% Step Time Lambda 975000 19500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13230e+03 1.18332e+04 1.88184e+01 7.06017e+01 -8.91795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41012e+04 -1.49300e+04 -1.23156e+05 3.13335e+04 -9.18224e+04 Temperature Pressure (bar) Constr. rmsd 3.06883e+02 -2.79851e+01 1.94262e-04 DD step 979999 load imb.: force 9.9% Step Time Lambda 980000 19600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20329e+03 1.19221e+04 1.40027e+01 4.72908e+01 -8.94586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44522e+04 -1.52178e+04 -1.23942e+05 3.02149e+04 -9.37271e+04 Temperature Pressure (bar) Constr. rmsd 2.95928e+02 -5.45093e+01 1.94079e-04 DD step 984999 load imb.: force 9.1% Step Time Lambda 985000 19700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11577e+03 1.19056e+04 1.68361e+01 4.78462e+01 -8.90270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37736e+04 -1.49662e+04 -1.22681e+05 3.01624e+04 -9.25184e+04 Temperature Pressure (bar) Constr. rmsd 2.95413e+02 2.31515e+01 1.91486e-04 DD step 989999 load imb.: force 10.3% Step Time Lambda 990000 19800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05941e+03 1.17151e+04 1.91728e+01 7.68911e+01 -8.93493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38913e+04 -1.49701e+04 -1.23340e+05 3.06494e+04 -9.26908e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 -6.71237e-01 1.97497e-04 DD step 994999 load imb.: force 9.9% Step Time Lambda 995000 19900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06454e+03 1.18319e+04 3.65308e+01 6.11832e+01 -8.94261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39997e+04 -1.50052e+04 -1.23437e+05 3.03991e+04 -9.30378e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 9.81404e+00 2.01947e-04 DD step 999999 load imb.: force 10.0% Step Time Lambda 1000000 20000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98155e+03 1.19700e+04 3.05518e+01 6.64924e+01 -8.95224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41230e+04 -1.51110e+04 -1.23708e+05 3.01746e+04 -9.35332e+04 Temperature Pressure (bar) Constr. rmsd 2.95533e+02 2.87964e+01 1.90398e-04 DD step 1004999 load imb.: force 9.7% Step Time Lambda 1005000 20100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05450e+03 1.19981e+04 1.40180e+01 4.40685e+01 -8.93472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42548e+04 -1.50357e+04 -1.23527e+05 3.05626e+04 -9.29644e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 -3.30459e+01 2.04139e-04 DD step 1009999 load imb.: force 8.8% Step Time Lambda 1010000 20200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85096e+03 1.19806e+04 2.33974e+01 4.55980e+01 -8.95505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37005e+04 -1.48902e+04 -1.23241e+05 3.06342e+04 -9.26064e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 -7.03587e+00 1.91918e-04 DD step 1014999 load imb.: force 10.0% Step Time Lambda 1015000 20300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05080e+03 1.19597e+04 1.82344e+01 6.33331e+01 -8.89832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40480e+04 -1.50752e+04 -1.23014e+05 3.03298e+04 -9.26845e+04 Temperature Pressure (bar) Constr. rmsd 2.97053e+02 6.12312e-01 2.05123e-04 Writing checkpoint, step 1019125 at Fri Mar 6 18:18:22 2015 DD step 1019999 load imb.: force 9.9% Step Time Lambda 1020000 20400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82932e+03 1.18673e+04 9.92176e+00 5.23581e+01 -8.95868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36251e+04 -1.48464e+04 -1.23299e+05 3.07125e+04 -9.25869e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 -3.32442e+01 1.91886e-04 DD step 1024999 load imb.: force 9.3% Step Time Lambda 1025000 20500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02932e+03 1.19740e+04 2.74602e+01 4.98204e+01 -8.92899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45633e+04 -1.50784e+04 -1.23851e+05 3.07050e+04 -9.31459e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 -2.01254e+01 1.95543e-04 Received the INT signal, stopping at the next NS step Step Time Lambda 1027305 20546.10000 0.00000 Writing checkpoint, step 1027305 at Fri Mar 6 18:19:13 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Fri Mar 6 18:19:23 2015 Host: etna.ii.uib.no pid: 9517 nodeid: 0 nnodes: 8 Gromacs version: VERSION 4.6.6 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_256 FFT library: fftpack (built-in) Large file support: enabled RDTSCP usage: enabled Built on: Wed Aug 13 11:30:34 CEST 2014 Built by: venken@etna.ii.uib.no [CMAKE] Build OS/arch: Linux 2.6.32-431.11.2.el6.x86_64 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Build CPU family: 6 Model: 62 Stepping: 4 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU cc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) C compiler flags: -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer -funroll-all-loops -O3 -DNDEBUG Initializing Domain Decomposition on 8 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 1794 1795 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 1788 1794 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Using 0 separate PME nodes, as there are too few total nodes for efficient splitting Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 8 cells with a minimum initial size of 1.500 nm The maximum allowed number of cells is: X 4 Y 4 Z 8 Domain decomposition grid 4 x 2 x 1, separate PME nodes 0 PME domain decomposition: 4 x 2 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 8 MPI threads Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Family: 6 Model: 62 Stepping: 4 Features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Pinning threads with an auto-selected logical core stride of 1 Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 The initial domain decomposition cell size is: X 1.57 nm Y 3.14 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.571 nm atoms separated by up to 5 constraints (-rcon) 1.571 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.76 Y 0.38 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 2D domain decomposition grid 4 x 2 x 1, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 1027305: 578 577 580 581 575 586 574 581 Grid: 4 x 5 x 12 cells Initial temperature: 299.095 K Started mdrun on node 0 Thu Jan 1 01:00:00 1970 Step Time Lambda 1027305 20546.10000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16100e+03 1.19000e+04 1.22277e+01 8.11147e+01 -8.92695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.50231e+04 -1.23574e+05 3.05442e+04 -9.30299e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 -9.51959e+01 0.00000e+00 DD step 1027309 load imb.: force 15.3% DD step 1029999 load imb.: force 2.4% Step Time Lambda 1030000 20600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23366e+03 1.21130e+04 1.56702e+01 7.61111e+01 -8.93075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45644e+04 -1.51419e+04 -1.23575e+05 3.08080e+04 -9.27673e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 -4.09305e+01 1.94877e-04 DD step 1034999 load imb.: force 4.3% Step Time Lambda 1035000 20700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17673e+03 1.20265e+04 2.40802e+01 8.00109e+01 -8.95309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40966e+04 -1.51295e+04 -1.23450e+05 3.03397e+04 -9.31100e+04 Temperature Pressure (bar) Constr. rmsd 2.97150e+02 -4.44816e+01 1.95641e-04 DD step 1039999 load imb.: force 4.1% Step Time Lambda 1040000 20800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01739e+03 1.16149e+04 2.70561e+01 4.46751e+01 -8.93078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36568e+04 -1.49274e+04 -1.23188e+05 3.05426e+04 -9.26454e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 -4.27570e+01 1.88222e-04 DD step 1044999 load imb.: force 3.2% Step Time Lambda 1045000 20900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22591e+03 1.18208e+04 1.10920e+01 4.37333e+01 -8.97632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34814e+04 -1.49862e+04 -1.23129e+05 3.05172e+04 -9.26121e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 3.99961e+01 2.00517e-04 DD step 1049999 load imb.: force 3.5% Step Time Lambda 1050000 21000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06960e+03 1.20706e+04 1.52786e+01 5.94973e+01 -8.95933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38288e+04 -1.51949e+04 -1.23402e+05 3.09993e+04 -9.24026e+04 Temperature Pressure (bar) Constr. rmsd 3.03611e+02 -1.34072e+01 2.04882e-04 DD step 1054999 load imb.: force 1.9% Step Time Lambda 1055000 21100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99443e+03 1.18428e+04 1.65417e+01 5.86580e+01 -8.94621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34629e+04 -1.49534e+04 -1.22966e+05 3.07641e+04 -9.22019e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -2.46824e+01 1.91999e-04 DD step 1059999 load imb.: force 4.3% Step Time Lambda 1060000 21200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35173e+03 1.18640e+04 1.32720e+01 5.94210e+01 -8.92769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44994e+04 -1.51387e+04 -1.23627e+05 3.08561e+04 -9.27705e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 8.32579e+01 2.02366e-04 DD step 1064999 load imb.: force 1.4% Step Time Lambda 1065000 21300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33453e+03 1.19278e+04 9.22872e+00 4.69237e+01 -8.95828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35317e+04 -1.51303e+04 -1.22926e+05 2.97221e+04 -9.32041e+04 Temperature Pressure (bar) Constr. rmsd 2.91102e+02 -1.27401e+02 1.68420e-04 DD step 1069999 load imb.: force 2.8% Step Time Lambda 1070000 21400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15159e+03 1.18676e+04 1.36011e+01 6.30024e+01 -8.94315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33033e+04 -1.50662e+04 -1.22705e+05 3.12408e+04 -9.14643e+04 Temperature Pressure (bar) Constr. rmsd 3.05976e+02 -8.61806e+01 1.94553e-04 DD step 1074999 load imb.: force 2.0% Step Time Lambda 1075000 21500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85218e+03 1.17560e+04 2.17760e+01 5.11890e+01 -8.98888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37131e+04 -1.48319e+04 -1.23753e+05 3.09805e+04 -9.27722e+04 Temperature Pressure (bar) Constr. rmsd 3.03426e+02 2.21556e+01 2.07376e-04 DD step 1079999 load imb.: force 2.4% Step Time Lambda 1080000 21600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06877e+03 1.21238e+04 1.42998e+01 5.36576e+01 -8.95544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45427e+04 -1.52138e+04 -1.24050e+05 3.06871e+04 -9.33632e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 6.89222e+01 2.02183e-04 DD step 1084999 load imb.: force 3.3% Step Time Lambda 1085000 21700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05106e+03 1.20258e+04 1.10251e+01 5.73867e+01 -8.84092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46018e+04 -1.50491e+04 -1.22915e+05 3.02524e+04 -9.26626e+04 Temperature Pressure (bar) Constr. rmsd 2.96295e+02 9.16135e+01 1.84391e-04 DD step 1089999 load imb.: force 2.5% Step Time Lambda 1090000 21800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00451e+03 1.19084e+04 1.40083e+01 5.49967e+01 -8.91790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40129e+04 -1.49760e+04 -1.23186e+05 3.04824e+04 -9.27036e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 -6.35824e+01 2.01061e-04 DD step 1094999 load imb.: force 2.0% Step Time Lambda 1095000 21900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90466e+03 1.20215e+04 1.52428e+01 3.03324e+01 -8.98609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39818e+04 -1.51470e+04 -1.24018e+05 3.04640e+04 -9.35540e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 4.78205e+01 1.92587e-04 DD step 1099999 load imb.: force 2.6% Step Time Lambda 1100000 22000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19111e+03 1.22279e+04 1.38283e+01 6.12560e+01 -9.03329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42025e+04 -1.51288e+04 -1.24170e+05 3.05250e+04 -9.36451e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 3.06337e+01 1.95842e-04 DD step 1104999 load imb.: force 1.6% Step Time Lambda 1105000 22100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09120e+03 1.16726e+04 2.45553e+01 6.73622e+01 -8.98393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35729e+04 -1.49133e+04 -1.23470e+05 3.07283e+04 -9.27416e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 -3.48982e+01 1.82870e-04 DD step 1109999 load imb.: force 1.3% Step Time Lambda 1110000 22200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08170e+03 1.18589e+04 1.79642e+01 6.17019e+01 -8.95825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41034e+04 -1.50646e+04 -1.23730e+05 3.08743e+04 -9.28561e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 4.69579e+01 1.90071e-04 DD step 1114999 load imb.: force 3.2% Step Time Lambda 1115000 22300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19430e+03 1.19010e+04 2.81088e+01 6.80710e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37086e+04 -1.50732e+04 -1.22846e+05 3.04679e+04 -9.23779e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 6.04018e+00 1.93142e-04 DD step 1119999 load imb.: force 3.0% Step Time Lambda 1120000 22400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12633e+03 1.18148e+04 1.50503e+01 6.68765e+01 -8.93925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39315e+04 -1.50244e+04 -1.23325e+05 3.05524e+04 -9.27731e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 5.81608e+01 1.93775e-04 DD step 1124999 load imb.: force 2.0% Step Time Lambda 1125000 22500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03810e+03 1.19495e+04 2.17250e+01 5.35813e+01 -8.93801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39070e+04 -1.49791e+04 -1.23203e+05 3.09061e+04 -9.22970e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 3.82558e+01 1.97672e-04 DD step 1129999 load imb.: force 3.7% Step Time Lambda 1130000 22600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15268e+03 1.18208e+04 1.61648e+01 6.87457e+01 -8.95657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42802e+04 -1.52237e+04 -1.24011e+05 3.06102e+04 -9.34011e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 5.94782e+01 2.06883e-04 DD step 1134999 load imb.: force 4.2% Step Time Lambda 1135000 22700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20254e+03 1.19310e+04 1.85255e+01 4.77620e+01 -8.95307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36319e+04 -1.50434e+04 -1.23006e+05 3.03841e+04 -9.26220e+04 Temperature Pressure (bar) Constr. rmsd 2.97585e+02 -1.61153e+01 1.82612e-04 DD step 1139999 load imb.: force 1.3% Step Time Lambda 1140000 22800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10330e+03 1.19008e+04 2.20572e+01 5.75751e+01 -8.92429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35043e+04 -1.51469e+04 -1.22810e+05 3.09001e+04 -9.19103e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 -9.98460e+01 2.02461e-04 DD step 1144999 load imb.: force 2.4% Step Time Lambda 1145000 22900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08062e+03 1.19398e+04 1.22201e+01 5.91536e+01 -8.92769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42621e+04 -1.49168e+04 -1.23364e+05 3.06969e+04 -9.26671e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -6.32146e+00 1.95519e-04 DD step 1149999 load imb.: force 2.6% Step Time Lambda 1150000 23000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88895e+03 1.21328e+04 1.62483e+01 5.14790e+01 -8.94396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38229e+04 -1.50447e+04 -1.23218e+05 3.12006e+04 -9.20172e+04 Temperature Pressure (bar) Constr. rmsd 3.05582e+02 -1.22619e+01 2.07584e-04 DD step 1154999 load imb.: force 4.0% Step Time Lambda 1155000 23100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91577e+03 1.20013e+04 1.40894e+01 4.83742e+01 -8.95346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37206e+04 -1.49745e+04 -1.23250e+05 3.05738e+04 -9.26765e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 -7.01576e+01 2.03308e-04 DD step 1159999 load imb.: force 3.0% Step Time Lambda 1160000 23200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13970e+03 1.20215e+04 1.52432e+01 5.51340e+01 -8.92044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39297e+04 -1.50041e+04 -1.22907e+05 3.04111e+04 -9.24955e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 2.08726e+01 2.00733e-04 DD step 1164999 load imb.: force 2.4% Step Time Lambda 1165000 23300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96110e+03 1.17471e+04 2.20096e+01 7.14019e+01 -8.98834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.49702e+04 -1.23806e+05 3.05604e+04 -9.32451e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 2.39849e+01 1.95277e-04 DD step 1169999 load imb.: force 2.3% Step Time Lambda 1170000 23400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12851e+03 1.17438e+04 1.60305e+01 5.99907e+01 -8.92590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35731e+04 -1.50332e+04 -1.22917e+05 3.08225e+04 -9.20945e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 1.27505e+01 1.98580e-04 DD step 1174999 load imb.: force 1.9% Step Time Lambda 1175000 23500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07185e+03 1.19982e+04 2.18188e+01 6.80870e+01 -8.96645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42119e+04 -1.50671e+04 -1.23784e+05 3.06760e+04 -9.31076e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 4.05540e+01 2.00848e-04 DD step 1179999 load imb.: force 4.1% Step Time Lambda 1180000 23600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19501e+03 1.18662e+04 2.43463e+01 8.31368e+01 -8.94103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39266e+04 -1.49905e+04 -1.23159e+05 2.98860e+04 -9.32727e+04 Temperature Pressure (bar) Constr. rmsd 2.92707e+02 -1.97938e+01 2.01873e-04 DD step 1184999 load imb.: force 4.0% Step Time Lambda 1185000 23700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34079e+03 1.21310e+04 2.32214e+01 7.83914e+01 -8.96444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45405e+04 -1.52079e+04 -1.23819e+05 3.09973e+04 -9.28220e+04 Temperature Pressure (bar) Constr. rmsd 3.03591e+02 -3.57441e+01 1.98804e-04 DD step 1189999 load imb.: force 4.7% Step Time Lambda 1190000 23800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21403e+03 1.21012e+04 1.82361e+01 6.47157e+01 -8.96234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44788e+04 -1.51592e+04 -1.23863e+05 3.04613e+04 -9.34018e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 5.01222e+01 1.94711e-04 DD step 1194999 load imb.: force 5.8% Step Time Lambda 1195000 23900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26348e+03 1.18391e+04 1.15561e+01 4.86113e+01 -8.87298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.51157e+04 -1.23137e+05 3.07103e+04 -9.24270e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 1.31899e+02 2.05009e-04 DD step 1199999 load imb.: force 2.4% Step Time Lambda 1200000 24000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30453e+03 1.21435e+04 1.83460e+01 5.87608e+01 -8.96075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42227e+04 -1.51492e+04 -1.23454e+05 3.05569e+04 -9.28973e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 8.73758e+01 1.97771e-04 DD step 1204999 load imb.: force 2.1% Step Time Lambda 1205000 24100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34664e+03 1.18926e+04 1.55525e+01 5.50071e+01 -8.96590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38728e+04 -1.51866e+04 -1.23409e+05 3.10654e+04 -9.23434e+04 Temperature Pressure (bar) Constr. rmsd 3.04258e+02 4.84262e+01 2.06846e-04 DD step 1209999 load imb.: force 1.4% Step Time Lambda 1210000 24200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21583e+03 1.19018e+04 1.48701e+01 6.34671e+01 -8.86173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45498e+04 -1.51284e+04 -1.23100e+05 3.09291e+04 -9.21705e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 7.61684e+01 2.01661e-04 DD step 1214999 load imb.: force 3.6% Step Time Lambda 1215000 24300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99208e+03 1.21162e+04 2.06050e+01 6.56588e+01 -8.89855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.51477e+04 -1.23435e+05 3.07009e+04 -9.27344e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 -5.23088e+01 1.97669e-04 DD step 1219999 load imb.: force 3.0% Step Time Lambda 1220000 24400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21948e+03 1.19775e+04 2.46130e+01 7.59840e+01 -8.95378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37182e+04 -1.51052e+04 -1.23064e+05 3.05295e+04 -9.25341e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 -3.54343e+01 1.92957e-04 DD step 1224999 load imb.: force 2.0% Step Time Lambda 1225000 24500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23896e+03 1.18770e+04 1.74080e+01 5.09219e+01 -8.96060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41450e+04 -1.50226e+04 -1.23589e+05 3.05609e+04 -9.30284e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 4.01597e+01 1.91778e-04 Writing checkpoint, step 1226925 at Fri Mar 6 18:34:23 2015 DD step 1229999 load imb.: force 1.5% Step Time Lambda 1230000 24600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07547e+03 1.19759e+04 2.88281e+01 5.41906e+01 -8.89086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40163e+04 -1.51177e+04 -1.22908e+05 3.04539e+04 -9.24543e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 2.45567e+01 1.97154e-04 DD step 1234999 load imb.: force 2.7% Step Time Lambda 1235000 24700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17789e+03 1.21236e+04 1.33564e+01 6.05016e+01 -8.92874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39618e+04 -1.51649e+04 -1.23039e+05 3.07705e+04 -9.22683e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -7.58663e+01 1.94410e-04 DD step 1239999 load imb.: force 3.8% Step Time Lambda 1240000 24800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99792e+03 1.22039e+04 2.14008e+01 5.76461e+01 -8.90661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50231e+04 -1.51567e+04 -1.23965e+05 3.04066e+04 -9.35584e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 -9.34719e+00 1.99555e-04 DD step 1244999 load imb.: force 3.3% Step Time Lambda 1245000 24900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11984e+03 1.20903e+04 1.63612e+01 5.07242e+01 -8.90779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40778e+04 -1.50897e+04 -1.22968e+05 3.02534e+04 -9.27148e+04 Temperature Pressure (bar) Constr. rmsd 2.96305e+02 4.17191e+01 2.05076e-04 DD step 1249999 load imb.: force 2.4% Step Time Lambda 1250000 25000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10063e+03 1.16465e+04 2.36189e+01 4.67470e+01 -8.91359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35000e+04 -1.50093e+04 -1.22828e+05 3.04608e+04 -9.23669e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 -7.08428e+01 1.92732e-04 DD step 1254999 load imb.: force 2.2% Step Time Lambda 1255000 25100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19448e+03 1.20881e+04 2.59410e+01 7.87936e+01 -8.97156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40426e+04 -1.51180e+04 -1.23489e+05 3.04911e+04 -9.29978e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 6.63528e+00 2.03305e-04 DD step 1259999 load imb.: force 3.1% Step Time Lambda 1260000 25200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00838e+03 1.16815e+04 2.08856e+01 4.71729e+01 -8.85677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35027e+04 -1.48690e+04 -1.22181e+05 3.05093e+04 -9.16721e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -1.85757e+00 1.98415e-04 DD step 1264999 load imb.: force 2.6% Step Time Lambda 1265000 25300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97205e+03 1.17692e+04 2.27891e+01 5.72722e+01 -8.93652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33818e+04 -1.49545e+04 -1.22880e+05 3.10418e+04 -9.18383e+04 Temperature Pressure (bar) Constr. rmsd 3.04027e+02 -9.88503e+01 2.06424e-04 DD step 1269999 load imb.: force 2.6% Step Time Lambda 1270000 25400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98314e+03 1.20240e+04 1.80366e+01 5.51456e+01 -8.88551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38326e+04 -1.51369e+04 -1.22744e+05 3.04665e+04 -9.22777e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 -8.67572e+01 1.87468e-04 DD step 1274999 load imb.: force 1.7% Step Time Lambda 1275000 25500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09013e+03 1.20028e+04 1.42379e+01 5.94038e+01 -8.90855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43594e+04 -1.50367e+04 -1.23315e+05 3.06792e+04 -9.26358e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 6.16053e+01 1.96040e-04 DD step 1279999 load imb.: force 3.5% Step Time Lambda 1280000 25600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01083e+03 1.17073e+04 2.03013e+01 7.63639e+01 -8.97336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37787e+04 -1.50656e+04 -1.23763e+05 3.04141e+04 -9.33490e+04 Temperature Pressure (bar) Constr. rmsd 2.97879e+02 -1.17357e+02 2.02390e-04 DD step 1284999 load imb.: force 5.2% Step Time Lambda 1285000 25700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04015e+03 1.17611e+04 1.91154e+01 6.83081e+01 -8.96472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34272e+04 -1.48174e+04 -1.23003e+05 3.06700e+04 -9.23331e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 4.50804e+00 1.98637e-04 DD step 1289999 load imb.: force 1.6% Step Time Lambda 1290000 25800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15695e+03 1.23555e+04 1.62515e+01 5.89275e+01 -8.95016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42326e+04 -1.53357e+04 -1.23482e+05 3.03975e+04 -9.30848e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 -4.83699e+01 2.06073e-04 DD step 1294999 load imb.: force 5.8% Step Time Lambda 1295000 25900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04850e+03 1.18884e+04 1.00351e+01 5.51728e+01 -8.97543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.50405e+04 -1.23984e+05 3.08901e+04 -9.30943e+04 Temperature Pressure (bar) Constr. rmsd 3.02541e+02 3.63977e+00 2.06294e-04 DD step 1299999 load imb.: force 3.3% Step Time Lambda 1300000 26000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08098e+03 1.17310e+04 2.30713e+01 7.33214e+01 -8.91659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36515e+04 -1.49237e+04 -1.22833e+05 3.06674e+04 -9.21652e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 -6.37365e+01 1.94944e-04 DD step 1304999 load imb.: force 3.1% Step Time Lambda 1305000 26100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96465e+03 1.21375e+04 1.35954e+01 5.15801e+01 -8.88769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38789e+04 -1.50195e+04 -1.22608e+05 3.08058e+04 -9.18022e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 8.35639e+00 2.09373e-04 DD step 1309999 load imb.: force 2.7% Step Time Lambda 1310000 26200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07652e+03 1.19416e+04 1.66816e+01 5.66290e+01 -8.83490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40687e+04 -1.50666e+04 -1.22393e+05 3.10484e+04 -9.13445e+04 Temperature Pressure (bar) Constr. rmsd 3.04092e+02 1.28348e+02 2.01140e-04 DD step 1314999 load imb.: force 1.8% Step Time Lambda 1315000 26300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86158e+03 1.20379e+04 5.24326e+01 4.67992e+01 -8.90149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37830e+04 -1.49830e+04 -1.22782e+05 3.03324e+04 -9.24497e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 -1.20228e+01 1.96907e-04 DD step 1319999 load imb.: force 1.1% Step Time Lambda 1320000 26400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10563e+03 1.18710e+04 2.74994e+01 6.77589e+01 -8.92953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41547e+04 -1.50711e+04 -1.23449e+05 3.04824e+04 -9.29667e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 -2.12172e+01 1.95350e-04 DD step 1324999 load imb.: force 0.8% Step Time Lambda 1325000 26500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96349e+03 1.19943e+04 3.43321e+01 4.89889e+01 -8.95247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39353e+04 -1.48877e+04 -1.23307e+05 3.04171e+04 -9.28894e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 -9.55656e+01 1.89820e-04 DD step 1329999 load imb.: force 4.5% Step Time Lambda 1330000 26600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07515e+03 1.19329e+04 1.83505e+01 4.95297e+01 -8.97500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36133e+04 -1.50670e+04 -1.23354e+05 3.02048e+04 -9.31497e+04 Temperature Pressure (bar) Constr. rmsd 2.95829e+02 -6.31559e+01 1.91822e-04 DD step 1334999 load imb.: force 2.6% Step Time Lambda 1335000 26700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93848e+03 1.18988e+04 1.13415e+01 5.36535e+01 -8.91554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37542e+04 -1.49419e+04 -1.22949e+05 3.05724e+04 -9.23768e+04 Temperature Pressure (bar) Constr. rmsd 2.99430e+02 -5.07155e+01 1.97833e-04 DD step 1339999 load imb.: force 1.1% Step Time Lambda 1340000 26800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84393e+03 1.19046e+04 1.09937e+01 4.42722e+01 -8.88918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41956e+04 -1.49033e+04 -1.23187e+05 3.03569e+04 -9.28300e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 -5.19534e+01 1.90072e-04 DD step 1344999 load imb.: force 3.1% Step Time Lambda 1345000 26900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03369e+03 1.21581e+04 1.20200e+01 6.56784e+01 -8.90334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45892e+04 -1.53078e+04 -1.23661e+05 3.09889e+04 -9.26721e+04 Temperature Pressure (bar) Constr. rmsd 3.03508e+02 5.53085e+01 1.96178e-04 DD step 1349999 load imb.: force 2.4% Step Time Lambda 1350000 27000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04227e+03 1.20683e+04 2.09415e+01 5.82893e+01 -8.90064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42663e+04 -1.52598e+04 -1.23343e+05 3.08887e+04 -9.24540e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 -8.33016e+00 2.03438e-04 DD step 1354999 load imb.: force 4.4% Step Time Lambda 1355000 27100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03465e+03 1.17171e+04 2.16018e+01 7.75252e+01 -8.94156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36056e+04 -1.49746e+04 -1.23145e+05 3.09593e+04 -9.21857e+04 Temperature Pressure (bar) Constr. rmsd 3.03219e+02 -9.85591e+00 2.05484e-04 DD step 1359999 load imb.: force 3.3% Step Time Lambda 1360000 27200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99943e+03 1.19096e+04 1.54685e+01 3.84537e+01 -8.86939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42763e+04 -1.49031e+04 -1.22910e+05 3.07826e+04 -9.21278e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 -2.41392e+01 1.90983e-04 DD step 1364999 load imb.: force 3.5% Step Time Lambda 1365000 27300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90430e+03 1.16896e+04 1.48248e+01 4.36140e+01 -8.93365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40549e+04 -1.48648e+04 -1.23604e+05 3.03928e+04 -9.32110e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 6.91810e+01 1.88765e-04 DD step 1369999 load imb.: force 5.1% Step Time Lambda 1370000 27400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01820e+03 1.17880e+04 6.73790e+00 4.37884e+01 -8.90336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36683e+04 -1.50907e+04 -1.22936e+05 3.01315e+04 -9.28043e+04 Temperature Pressure (bar) Constr. rmsd 2.95111e+02 -8.35730e+01 1.83233e-04 DD step 1374999 load imb.: force 3.8% Step Time Lambda 1375000 27500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12032e+03 1.18920e+04 1.80693e+01 4.75935e+01 -8.89759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38985e+04 -1.50767e+04 -1.22873e+05 3.04284e+04 -9.24447e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 -3.78894e+01 1.89129e-04 DD step 1379999 load imb.: force 1.9% Step Time Lambda 1380000 27600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92393e+03 1.17054e+04 1.32754e+01 6.28155e+01 -8.93061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36334e+04 -1.48453e+04 -1.23079e+05 3.06668e+04 -9.24126e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 -8.03090e+00 2.00854e-04 DD step 1384999 load imb.: force 2.2% Step Time Lambda 1385000 27700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89108e+03 1.18021e+04 1.77108e+01 5.31508e+01 -8.93095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35824e+04 -1.50919e+04 -1.23220e+05 3.08541e+04 -9.23656e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 -3.00422e+01 1.95474e-04 DD step 1389999 load imb.: force 4.3% Step Time Lambda 1390000 27800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09805e+03 1.20529e+04 2.22112e+01 4.47225e+01 -8.91156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43704e+04 -1.51951e+04 -1.23463e+05 3.01713e+04 -9.32919e+04 Temperature Pressure (bar) Constr. rmsd 2.95501e+02 9.84095e+00 2.01705e-04 DD step 1394999 load imb.: force 4.4% Step Time Lambda 1395000 27900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96907e+03 1.19723e+04 1.12756e+01 4.30299e+01 -8.89935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39462e+04 -1.49775e+04 -1.22922e+05 3.08768e+04 -9.20448e+04 Temperature Pressure (bar) Constr. rmsd 3.02411e+02 4.07177e+01 2.02258e-04 DD step 1399999 load imb.: force 1.8% Step Time Lambda 1400000 28000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15829e+03 1.18475e+04 2.47119e+01 5.91356e+01 -8.92993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35384e+04 -1.49861e+04 -1.22734e+05 3.04337e+04 -9.23005e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 5.29109e+01 2.03772e-04 DD step 1404999 load imb.: force 1.8% Step Time Lambda 1405000 28100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08111e+03 1.19095e+04 1.33159e+01 7.29678e+01 -8.91859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.51418e+04 -1.23409e+05 3.09824e+04 -9.24266e+04 Temperature Pressure (bar) Constr. rmsd 3.03445e+02 1.38802e+02 1.85617e-04 DD step 1409999 load imb.: force 3.9% Step Time Lambda 1410000 28200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24060e+03 1.20486e+04 1.61937e+01 4.79417e+01 -8.91660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42988e+04 -1.51569e+04 -1.23268e+05 3.11319e+04 -9.21363e+04 Temperature Pressure (bar) Constr. rmsd 3.04909e+02 7.13979e+01 2.14483e-04 DD step 1414999 load imb.: force 3.5% Step Time Lambda 1415000 28300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10953e+03 1.20055e+04 1.89124e+01 5.33650e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38922e+04 -1.51095e+04 -1.23021e+05 3.07898e+04 -9.22309e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 -1.18281e+00 1.92426e-04 DD step 1419999 load imb.: force 1.7% Step Time Lambda 1420000 28400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11470e+03 1.18029e+04 1.58293e+01 4.77662e+01 -8.94605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35718e+04 -1.50581e+04 -1.23109e+05 3.07697e+04 -9.23395e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 -8.96867e+00 1.91562e-04 DD step 1424999 load imb.: force 2.8% Step Time Lambda 1425000 28500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87237e+03 1.19214e+04 1.59374e+01 6.47072e+01 -8.89555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36232e+04 -1.49374e+04 -1.22642e+05 3.04148e+04 -9.22269e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 -1.40240e+01 1.88311e-04 Writing checkpoint, step 1426455 at Fri Mar 6 18:49:23 2015 DD step 1429999 load imb.: force 1.8% Step Time Lambda 1430000 28600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04455e+03 1.20986e+04 3.02049e+01 7.53321e+01 -8.94031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37907e+04 -1.50510e+04 -1.22996e+05 3.06227e+04 -9.23734e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 -2.89953e+01 1.92216e-04 DD step 1434999 load imb.: force 4.2% Step Time Lambda 1435000 28700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01516e+03 1.16021e+04 2.33098e+01 5.39251e+01 -8.92390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36595e+04 -1.51025e+04 -1.23307e+05 3.09982e+04 -9.23083e+04 Temperature Pressure (bar) Constr. rmsd 3.03600e+02 6.04746e+01 1.94816e-04 DD step 1439999 load imb.: force 2.1% Step Time Lambda 1440000 28800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24085e+03 1.17839e+04 2.27523e+01 6.13885e+01 -8.95108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37130e+04 -1.49822e+04 -1.23097e+05 3.06479e+04 -9.24492e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -7.17836e+00 1.87028e-04 DD step 1444999 load imb.: force 2.9% Step Time Lambda 1445000 28900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21804e+03 1.19068e+04 1.49591e+01 8.95799e+01 -8.90967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40611e+04 -1.51289e+04 -1.23057e+05 3.08941e+04 -9.21631e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 -4.21412e+01 2.10050e-04 DD step 1449999 load imb.: force 1.6% Step Time Lambda 1450000 29000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05869e+03 1.20997e+04 2.04797e+01 5.61710e+01 -8.90280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41415e+04 -1.51727e+04 -1.23107e+05 3.06049e+04 -9.25024e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 -2.27415e+01 2.03661e-04 DD step 1454999 load imb.: force 3.4% Step Time Lambda 1455000 29100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08006e+03 1.19720e+04 2.08951e+01 8.96968e+01 -8.91584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40610e+04 -1.49720e+04 -1.23029e+05 3.11114e+04 -9.19174e+04 Temperature Pressure (bar) Constr. rmsd 3.04708e+02 3.67865e+01 2.04119e-04 DD step 1459999 load imb.: force 4.2% Step Time Lambda 1460000 29200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06162e+03 1.18773e+04 8.58724e+00 5.04695e+01 -8.87977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38223e+04 -1.49242e+04 -1.22546e+05 3.10743e+04 -9.14720e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 -7.72033e+01 2.02914e-04 DD step 1464999 load imb.: force 4.6% Step Time Lambda 1465000 29300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03050e+03 1.16216e+04 1.33227e+01 4.69596e+01 -8.90893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32187e+04 -1.49602e+04 -1.22556e+05 3.10132e+04 -9.15427e+04 Temperature Pressure (bar) Constr. rmsd 3.03747e+02 3.41720e+01 2.07175e-04 DD step 1469999 load imb.: force 3.6% Step Time Lambda 1470000 29400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10933e+03 1.20939e+04 1.92501e+01 8.41234e+01 -8.97555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38072e+04 -1.50639e+04 -1.23320e+05 3.06666e+04 -9.26534e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 -1.29362e+02 1.94067e-04 DD step 1474999 load imb.: force 2.8% Step Time Lambda 1475000 29500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83469e+03 1.18850e+04 1.93912e+01 6.97862e+01 -8.92129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44191e+04 -1.50621e+04 -1.23885e+05 3.04798e+04 -9.34053e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 9.85923e+01 1.97583e-04 DD step 1479999 load imb.: force 2.4% Step Time Lambda 1480000 29600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04542e+03 1.21219e+04 1.07550e+01 6.34806e+01 -8.91428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47105e+04 -1.51960e+04 -1.23808e+05 3.11859e+04 -9.26218e+04 Temperature Pressure (bar) Constr. rmsd 3.05438e+02 -6.06767e+01 1.84081e-04 DD step 1484999 load imb.: force 4.1% Step Time Lambda 1485000 29700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09538e+03 1.18640e+04 1.21543e+01 6.05692e+01 -8.94904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37299e+04 -1.49119e+04 -1.23100e+05 3.07805e+04 -9.23195e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 6.08052e+01 2.00521e-04 DD step 1489999 load imb.: force 2.9% Step Time Lambda 1490000 29800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98986e+03 1.18427e+04 3.07408e+01 4.54937e+01 -8.97340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35826e+04 -1.50376e+04 -1.23445e+05 3.10753e+04 -9.23701e+04 Temperature Pressure (bar) Constr. rmsd 3.04355e+02 9.73108e+01 2.09775e-04 DD step 1494999 load imb.: force 1.8% Step Time Lambda 1495000 29900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96305e+03 1.18451e+04 1.26172e+01 8.40422e+01 -8.94976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34401e+04 -1.50222e+04 -1.23055e+05 3.05628e+04 -9.24923e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -9.92263e+01 1.96068e-04 DD step 1499999 load imb.: force 2.7% Step Time Lambda 1500000 30000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26402e+03 1.20201e+04 8.31397e+00 5.57375e+01 -8.91017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46189e+04 -1.52019e+04 -1.23574e+05 3.04081e+04 -9.31662e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 4.14376e+01 1.94760e-04 DD step 1504999 load imb.: force 1.6% Step Time Lambda 1505000 30100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03435e+03 1.20426e+04 2.11331e+01 4.99921e+01 -8.92088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41625e+04 -1.50752e+04 -1.23298e+05 3.09397e+04 -9.23588e+04 Temperature Pressure (bar) Constr. rmsd 3.03026e+02 -1.23827e+01 2.01595e-04 DD step 1509999 load imb.: force 2.0% Step Time Lambda 1510000 30200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04073e+03 1.17746e+04 1.95165e+01 5.06229e+01 -8.89062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39959e+04 -1.50434e+04 -1.23060e+05 3.05536e+04 -9.25066e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 -9.05484e+01 1.94524e-04 DD step 1514999 load imb.: force 0.9% Step Time Lambda 1515000 30300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38155e+03 1.18030e+04 1.15406e+01 5.41835e+01 -8.90211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38417e+04 -1.49538e+04 -1.22566e+05 3.04928e+04 -9.20736e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 2.00727e+01 1.91411e-04 DD step 1519999 load imb.: force 1.6% Step Time Lambda 1520000 30400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14599e+03 1.20679e+04 1.75325e+01 4.37907e+01 -8.94044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39505e+04 -1.51728e+04 -1.23253e+05 3.05549e+04 -9.26977e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 -1.46545e+02 1.95570e-04 DD step 1524999 load imb.: force 1.8% Step Time Lambda 1525000 30500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95262e+03 1.19056e+04 2.05009e+01 4.41481e+01 -8.94036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42911e+04 -1.50961e+04 -1.23868e+05 3.04724e+04 -9.33955e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 5.25854e+01 2.02029e-04 DD step 1529999 load imb.: force 1.4% Step Time Lambda 1530000 30600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01036e+03 1.16825e+04 1.33538e+01 5.61279e+01 -8.89702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44104e+04 -1.48995e+04 -1.23518e+05 3.07232e+04 -9.27946e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 1.32938e+02 1.83725e-04 DD step 1534999 load imb.: force 2.8% Step Time Lambda 1535000 30700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23735e+03 1.19018e+04 2.27901e+01 4.93390e+01 -8.97970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41367e+04 -1.50055e+04 -1.23728e+05 3.05468e+04 -9.31811e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 4.89404e+01 2.03931e-04 DD step 1539999 load imb.: force 1.9% Step Time Lambda 1540000 30800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87135e+03 1.17069e+04 2.00071e+01 5.84647e+01 -8.93127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33801e+04 -1.48646e+04 -1.22901e+05 3.02353e+04 -9.26655e+04 Temperature Pressure (bar) Constr. rmsd 2.96128e+02 2.39207e+01 2.00417e-04 DD step 1544999 load imb.: force 4.2% Step Time Lambda 1545000 30900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19444e+03 1.19442e+04 1.04724e+01 8.21932e+01 -8.93494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36391e+04 -1.50046e+04 -1.22762e+05 3.04864e+04 -9.22753e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 -3.68493e+00 1.88592e-04 DD step 1549999 load imb.: force 1.7% Step Time Lambda 1550000 31000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17448e+03 1.16203e+04 1.39956e+01 6.56189e+01 -8.93394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36022e+04 -1.49865e+04 -1.23054e+05 3.06376e+04 -9.24161e+04 Temperature Pressure (bar) Constr. rmsd 3.00068e+02 7.91312e+01 1.96464e-04 DD step 1554999 load imb.: force 4.2% Step Time Lambda 1555000 31100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08739e+03 1.17612e+04 2.84693e+01 6.31846e+01 -8.96065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42217e+04 -1.49903e+04 -1.23878e+05 3.08986e+04 -9.29797e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 6.90041e+01 2.01450e-04 DD step 1559999 load imb.: force 2.3% Step Time Lambda 1560000 31200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11950e+03 1.19597e+04 1.33472e+01 6.35346e+01 -8.93731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41408e+04 -1.50529e+04 -1.23411e+05 3.04098e+04 -9.30010e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 3.47574e+01 2.01080e-04 DD step 1564999 load imb.: force 2.3% Step Time Lambda 1565000 31300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02786e+03 1.15820e+04 1.70165e+01 6.12505e+01 -8.93390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35123e+04 -1.48776e+04 -1.23041e+05 3.05424e+04 -9.24982e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 4.12501e+00 1.98813e-04 DD step 1569999 load imb.: force 3.1% Step Time Lambda 1570000 31400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20120e+03 1.20803e+04 1.17886e+01 5.39451e+01 -8.93906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40682e+04 -1.52302e+04 -1.23342e+05 3.10775e+04 -9.22644e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 -2.66698e+01 2.01809e-04 DD step 1574999 load imb.: force 2.9% Step Time Lambda 1575000 31500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83920e+03 1.19357e+04 1.65185e+01 6.88589e+01 -8.92684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45091e+04 -1.50662e+04 -1.23984e+05 3.08179e+04 -9.31656e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 -2.38788e+01 1.91557e-04 DD step 1579999 load imb.: force 2.3% Step Time Lambda 1580000 31600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11598e+03 1.18918e+04 1.06913e+01 5.30388e+01 -8.92349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40353e+04 -1.51306e+04 -1.23329e+05 3.10106e+04 -9.23186e+04 Temperature Pressure (bar) Constr. rmsd 3.03721e+02 -3.65391e+01 2.07127e-04 DD step 1584999 load imb.: force 3.3% Step Time Lambda 1585000 31700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09883e+03 1.19561e+04 2.29987e+01 7.17465e+01 -8.91899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38043e+04 -1.49276e+04 -1.22772e+05 3.05478e+04 -9.22244e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 -9.57565e+01 2.01540e-04 DD step 1589999 load imb.: force 2.2% Step Time Lambda 1590000 31800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91843e+03 1.19673e+04 1.56550e+01 8.22192e+01 -8.92923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38710e+04 -1.49061e+04 -1.23086e+05 3.06765e+04 -9.24093e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 4.79748e+01 1.98118e-04 DD step 1594999 load imb.: force 1.4% Step Time Lambda 1595000 31900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15406e+03 1.20539e+04 1.00658e+01 4.33018e+01 -8.89475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47715e+04 -1.51169e+04 -1.23575e+05 3.11378e+04 -9.24368e+04 Temperature Pressure (bar) Constr. rmsd 3.04967e+02 1.11778e+02 2.21689e-04 DD step 1599999 load imb.: force 2.6% Step Time Lambda 1600000 32000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12196e+03 1.16953e+04 1.71402e+01 6.26285e+01 -8.97035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36801e+04 -1.49731e+04 -1.23460e+05 3.03756e+04 -9.30840e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 2.98014e+01 1.84856e-04 DD step 1604999 load imb.: force 1.3% Step Time Lambda 1605000 32100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15048e+03 1.20352e+04 2.10995e+01 5.54127e+01 -8.92652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48392e+04 -1.51854e+04 -1.24028e+05 3.06551e+04 -9.33726e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 -2.25292e+01 1.99570e-04 DD step 1609999 load imb.: force 1.2% Step Time Lambda 1610000 32200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97789e+03 1.19023e+04 2.06148e+01 4.96443e+01 -8.90650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.50557e+04 -1.23378e+05 3.11059e+04 -9.22717e+04 Temperature Pressure (bar) Constr. rmsd 3.04655e+02 -3.98817e+01 1.91806e-04 DD step 1614999 load imb.: force 4.1% Step Time Lambda 1615000 32300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03088e+03 1.18425e+04 1.72925e+01 5.17238e+01 -8.99206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36488e+04 -1.49412e+04 -1.23568e+05 3.05017e+04 -9.30665e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 -3.54358e+01 2.04229e-04 DD step 1619999 load imb.: force 1.8% Step Time Lambda 1620000 32400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37120e+03 1.18812e+04 1.09950e+01 4.59936e+01 -8.85961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41184e+04 -1.49927e+04 -1.22398e+05 3.08504e+04 -9.15474e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 4.28709e+01 1.97774e-04 DD step 1624999 load imb.: force 2.6% Step Time Lambda 1625000 32500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15836e+03 1.17579e+04 7.45136e+00 6.23099e+01 -8.90213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39016e+04 -1.50225e+04 -1.22959e+05 3.06976e+04 -9.22618e+04 Temperature Pressure (bar) Constr. rmsd 3.00655e+02 -3.03795e+01 1.93833e-04 Writing checkpoint, step 1625955 at Fri Mar 6 19:04:23 2015 DD step 1629999 load imb.: force 1.3% Step Time Lambda 1630000 32600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06525e+03 1.17756e+04 1.36608e+01 6.50915e+01 -8.89165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37897e+04 -1.49212e+04 -1.22708e+05 3.01404e+04 -9.25673e+04 Temperature Pressure (bar) Constr. rmsd 2.95199e+02 -4.75489e+01 1.80958e-04 DD step 1634999 load imb.: force 3.4% Step Time Lambda 1635000 32700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06840e+03 1.20842e+04 2.20176e+01 5.00458e+01 -8.86067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.51057e+04 -1.23004e+05 3.09792e+04 -9.20251e+04 Temperature Pressure (bar) Constr. rmsd 3.03414e+02 -4.59614e+01 2.02573e-04 DD step 1639999 load imb.: force 1.6% Step Time Lambda 1640000 32800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00532e+03 1.20440e+04 1.74804e+01 5.43443e+01 -8.91605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44176e+04 -1.51913e+04 -1.23648e+05 3.08432e+04 -9.28050e+04 Temperature Pressure (bar) Constr. rmsd 3.02082e+02 -9.08966e+01 2.02750e-04 DD step 1644999 load imb.: force 2.6% Step Time Lambda 1645000 32900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06174e+03 1.19261e+04 8.39851e+00 6.29127e+01 -8.90475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39468e+04 -1.49063e+04 -1.22841e+05 3.04712e+04 -9.23702e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 8.80844e+00 1.99412e-04 DD step 1649999 load imb.: force 2.1% Step Time Lambda 1650000 33000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89538e+03 1.19565e+04 1.30824e+01 4.70823e+01 -8.95377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44057e+04 -1.50753e+04 -1.24107e+05 3.10790e+04 -9.30276e+04 Temperature Pressure (bar) Constr. rmsd 3.04391e+02 -9.40543e+01 1.98544e-04 DD step 1654999 load imb.: force 2.9% Step Time Lambda 1655000 33100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75935e+03 1.20923e+04 1.65943e+01 7.18208e+01 -8.92297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40810e+04 -1.49622e+04 -1.23333e+05 3.06764e+04 -9.26563e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -8.52873e+01 2.00491e-04 DD step 1659999 load imb.: force 4.0% Step Time Lambda 1660000 33200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08242e+03 1.21099e+04 1.89458e+01 6.11485e+01 -8.92951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37437e+04 -1.50917e+04 -1.22858e+05 3.06930e+04 -9.21649e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 3.06160e+01 2.03469e-04 DD step 1664999 load imb.: force 3.0% Step Time Lambda 1665000 33300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09096e+03 1.19226e+04 3.80057e+01 5.62125e+01 -8.95816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43486e+04 -1.50296e+04 -1.23852e+05 3.06636e+04 -9.31884e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 1.06176e+01 1.91775e-04 DD step 1669999 load imb.: force 1.3% Step Time Lambda 1670000 33400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13113e+03 1.20058e+04 2.02696e+01 5.91525e+01 -8.90145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.50928e+04 -1.23635e+05 3.04042e+04 -9.32311e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 2.00264e+01 1.85626e-04 DD step 1674999 load imb.: force 2.3% Step Time Lambda 1675000 33500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07978e+03 1.19566e+04 1.92426e+01 6.05200e+01 -8.92605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37850e+04 -1.50172e+04 -1.22947e+05 3.04230e+04 -9.25236e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 6.12727e+01 1.93573e-04 DD step 1679999 load imb.: force 2.9% Step Time Lambda 1680000 33600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01592e+03 1.16652e+04 1.11381e+01 6.14652e+01 -8.93933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31573e+04 -1.48449e+04 -1.22642e+05 3.03566e+04 -9.22853e+04 Temperature Pressure (bar) Constr. rmsd 2.97316e+02 -8.97983e+01 1.92321e-04 DD step 1684999 load imb.: force 3.7% Step Time Lambda 1685000 33700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99435e+03 1.20654e+04 1.33056e+01 4.98612e+01 -8.95302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42282e+04 -1.50998e+04 -1.23735e+05 3.08216e+04 -9.29138e+04 Temperature Pressure (bar) Constr. rmsd 3.01870e+02 2.12398e+01 2.01426e-04 DD step 1689999 load imb.: force 2.5% Step Time Lambda 1690000 33800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17281e+03 1.19598e+04 1.87830e+01 3.96651e+01 -8.94391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31227e+04 -1.49683e+04 -1.22339e+05 3.02608e+04 -9.20783e+04 Temperature Pressure (bar) Constr. rmsd 2.96377e+02 -7.12585e+01 2.04045e-04 DD step 1694999 load imb.: force 2.9% Step Time Lambda 1695000 33900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11260e+03 1.15528e+04 1.19129e+01 4.33613e+01 -8.94257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31932e+04 -1.50110e+04 -1.22909e+05 3.12891e+04 -9.16201e+04 Temperature Pressure (bar) Constr. rmsd 3.06448e+02 7.65910e+01 2.08929e-04 DD step 1699999 load imb.: force 4.5% Step Time Lambda 1700000 34000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02417e+03 1.20162e+04 2.28558e+01 7.44054e+01 -8.89820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40588e+04 -1.48939e+04 -1.22797e+05 3.07857e+04 -9.20114e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 7.70115e+01 1.99933e-04 DD step 1704999 load imb.: force 1.7% Step Time Lambda 1705000 34100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08562e+03 1.20541e+04 1.95705e+01 4.15170e+01 -8.95102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40186e+04 -1.51146e+04 -1.23443e+05 3.02398e+04 -9.32028e+04 Temperature Pressure (bar) Constr. rmsd 2.96171e+02 -1.97918e+01 2.04679e-04 DD step 1709999 load imb.: force 3.2% Step Time Lambda 1710000 34200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15786e+03 1.20038e+04 1.23503e+01 7.83429e+01 -8.90394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39842e+04 -1.51614e+04 -1.22933e+05 3.05739e+04 -9.23588e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 3.09911e-01 1.98435e-04 DD step 1714999 load imb.: force 3.3% Step Time Lambda 1715000 34300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04345e+03 1.20095e+04 1.19841e+01 6.94892e+01 -8.93372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39140e+04 -1.49390e+04 -1.23056e+05 3.05155e+04 -9.25403e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 1.42977e+00 1.92415e-04 DD step 1719999 load imb.: force 3.1% Step Time Lambda 1720000 34400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00864e+03 1.18802e+04 1.75432e+01 5.95530e+01 -8.92957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36670e+04 -1.49739e+04 -1.22971e+05 3.09739e+04 -9.19967e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 6.90872e+01 1.97296e-04 DD step 1724999 load imb.: force 2.2% Step Time Lambda 1725000 34500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20059e+03 1.19456e+04 1.15904e+01 4.43598e+01 -8.94829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40416e+04 -1.49876e+04 -1.23310e+05 3.05151e+04 -9.27949e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 -1.41811e+01 1.95250e-04 DD step 1729999 load imb.: force 2.1% Step Time Lambda 1730000 34600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12380e+03 1.18821e+04 1.62324e+01 6.76905e+01 -8.94648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37937e+04 -1.50470e+04 -1.23216e+05 3.09035e+04 -9.23122e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 5.07299e+01 2.05293e-04 DD step 1734999 load imb.: force 3.8% Step Time Lambda 1735000 34700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91099e+03 1.19676e+04 2.17698e+01 6.33236e+01 -8.94188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39131e+04 -1.49632e+04 -1.23331e+05 3.08712e+04 -9.24601e+04 Temperature Pressure (bar) Constr. rmsd 3.02356e+02 -5.97151e+01 1.92519e-04 DD step 1739999 load imb.: force 2.0% Step Time Lambda 1740000 34800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94653e+03 1.16815e+04 1.79969e+01 6.28679e+01 -8.87973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36570e+04 -1.49639e+04 -1.22709e+05 3.08438e+04 -9.18655e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 5.36077e+01 1.97569e-04 DD step 1744999 load imb.: force 1.7% Step Time Lambda 1745000 34900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08604e+03 1.18443e+04 1.17842e+01 6.36721e+01 -8.87623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39013e+04 -1.49147e+04 -1.22572e+05 3.04192e+04 -9.21532e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 1.09783e+02 1.92363e-04 DD step 1749999 load imb.: force 1.6% Step Time Lambda 1750000 35000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10163e+03 1.21273e+04 1.15833e+01 8.47676e+01 -8.89876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.51179e+04 -1.22988e+05 3.03618e+04 -9.26258e+04 Temperature Pressure (bar) Constr. rmsd 2.97367e+02 -1.74192e+01 1.98370e-04 DD step 1754999 load imb.: force 2.9% Step Time Lambda 1755000 35100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78937e+03 1.17692e+04 5.22615e+00 7.96326e+01 -8.93151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36994e+04 -1.49489e+04 -1.23320e+05 3.06081e+04 -9.27118e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 -1.37862e+01 2.00950e-04 DD step 1759999 load imb.: force 2.9% Step Time Lambda 1760000 35200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96250e+03 1.16589e+04 2.01506e+01 4.92569e+01 -8.84661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38940e+04 -1.49630e+04 -1.22632e+05 3.05591e+04 -9.20731e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -4.02436e+01 1.90501e-04 DD step 1764999 load imb.: force 1.7% Step Time Lambda 1765000 35300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08123e+03 1.22014e+04 1.36818e+01 4.57586e+01 -8.85118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.51059e+04 -1.22738e+05 3.08300e+04 -9.19077e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -3.63596e+00 1.96526e-04 DD step 1769999 load imb.: force 2.2% Step Time Lambda 1770000 35400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00543e+03 1.20460e+04 7.98421e+00 5.59061e+01 -8.91933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36645e+04 -1.52296e+04 -1.22972e+05 3.06137e+04 -9.23584e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 1.05060e+02 1.92573e-04 DD step 1774999 load imb.: force 3.6% Step Time Lambda 1775000 35500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13505e+03 1.21907e+04 2.05415e+01 5.33487e+01 -8.92945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45065e+04 -1.51466e+04 -1.23548e+05 3.05323e+04 -9.30156e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 8.27696e+01 1.96434e-04 DD step 1779999 load imb.: force 3.1% Step Time Lambda 1780000 35600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35722e+03 1.20380e+04 3.10790e+01 4.80421e+01 -8.97401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35989e+04 -1.51438e+04 -1.23008e+05 3.07154e+04 -9.22930e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 -5.35728e+01 1.99107e-04 DD step 1784999 load imb.: force 3.0% Step Time Lambda 1785000 35700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04565e+03 1.21156e+04 7.71645e+00 5.27776e+01 -8.90693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43262e+04 -1.51604e+04 -1.23334e+05 3.10359e+04 -9.22983e+04 Temperature Pressure (bar) Constr. rmsd 3.03969e+02 9.21407e+01 1.98758e-04 DD step 1789999 load imb.: force 2.8% Step Time Lambda 1790000 35800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17429e+03 1.16740e+04 1.32051e+01 4.58303e+01 -8.92314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32147e+04 -1.48829e+04 -1.22422e+05 3.05046e+04 -9.19171e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 -3.56089e+01 1.89278e-04 DD step 1794999 load imb.: force 0.9% Step Time Lambda 1795000 35900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01006e+03 1.17637e+04 2.04994e+01 4.32700e+01 -8.91395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38715e+04 -1.49121e+04 -1.23086e+05 3.02734e+04 -9.28122e+04 Temperature Pressure (bar) Constr. rmsd 2.96501e+02 3.57439e+01 1.94173e-04 DD step 1799999 load imb.: force 3.4% Step Time Lambda 1800000 36000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17527e+03 1.19579e+04 1.82895e+01 4.63073e+01 -8.91864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42694e+04 -1.51064e+04 -1.23364e+05 3.09148e+04 -9.24497e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 1.43066e+02 2.07638e-04 DD step 1804999 load imb.: force 2.5% Step Time Lambda 1805000 36100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90517e+03 1.17890e+04 1.60540e+01 6.11984e+01 -8.89356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37713e+04 -1.49529e+04 -1.22888e+05 3.09847e+04 -9.19037e+04 Temperature Pressure (bar) Constr. rmsd 3.03467e+02 1.72088e+01 1.99735e-04 DD step 1809999 load imb.: force 2.8% Step Time Lambda 1810000 36200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05033e+03 1.18219e+04 2.80335e+01 6.85287e+01 -8.90808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40491e+04 -1.49982e+04 -1.23159e+05 3.06834e+04 -9.24759e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 -5.51680e+01 1.98936e-04 DD step 1814999 load imb.: force 1.8% Step Time Lambda 1815000 36300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04697e+03 1.18234e+04 9.11721e+00 6.63205e+01 -8.91555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42050e+04 -1.51132e+04 -1.23528e+05 3.08419e+04 -9.26861e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 4.39542e+01 2.00736e-04 DD step 1819999 load imb.: force 2.4% Step Time Lambda 1820000 36400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.18485e+04 2.35323e+01 4.03037e+01 -8.92190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41183e+04 -1.50600e+04 -1.23434e+05 3.03340e+04 -9.30995e+04 Temperature Pressure (bar) Constr. rmsd 2.97095e+02 3.82394e+01 1.94944e-04 DD step 1824999 load imb.: force 4.2% Step Time Lambda 1825000 36500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17996e+03 1.17444e+04 2.56354e+01 3.96845e+01 -8.91725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34098e+04 -1.49435e+04 -1.22536e+05 3.11374e+04 -9.13986e+04 Temperature Pressure (bar) Constr. rmsd 3.04963e+02 2.75443e+01 2.04577e-04 Writing checkpoint, step 1825510 at Fri Mar 6 19:19:23 2015 DD step 1829999 load imb.: force 4.2% Step Time Lambda 1830000 36600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94282e+03 1.18268e+04 1.25985e+01 5.44847e+01 -8.94103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37799e+04 -1.49758e+04 -1.23329e+05 3.11310e+04 -9.21982e+04 Temperature Pressure (bar) Constr. rmsd 3.04900e+02 7.60295e+01 2.06474e-04 DD step 1834999 load imb.: force 3.3% Step Time Lambda 1835000 36700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16957e+03 1.20300e+04 1.62490e+01 6.92465e+01 -8.93584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37347e+04 -1.49949e+04 -1.22803e+05 3.08408e+04 -9.19622e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 -3.36819e+01 1.89632e-04 DD step 1839999 load imb.: force 3.1% Step Time Lambda 1840000 36800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09894e+03 1.21410e+04 1.02953e+01 5.75681e+01 -8.90955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40757e+04 -1.51497e+04 -1.23013e+05 3.10023e+04 -9.20107e+04 Temperature Pressure (bar) Constr. rmsd 3.03640e+02 2.38206e+00 2.06151e-04 DD step 1844999 load imb.: force 1.5% Step Time Lambda 1845000 36900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87448e+03 1.20158e+04 3.17694e+01 5.02821e+01 -8.84698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38099e+04 -1.50860e+04 -1.22393e+05 3.08646e+04 -9.15288e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 -1.45696e+02 1.96569e-04 DD step 1849999 load imb.: force 2.3% Step Time Lambda 1850000 37000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84043e+03 1.19676e+04 1.71413e+01 5.08762e+01 -8.89620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42921e+04 -1.50344e+04 -1.23412e+05 3.10216e+04 -9.23909e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 2.69052e+00 2.11369e-04 DD step 1854999 load imb.: force 2.0% Step Time Lambda 1855000 37100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05403e+03 1.19427e+04 1.97597e+01 5.69771e+01 -8.92013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36297e+04 -1.51671e+04 -1.22925e+05 2.97104e+04 -9.32143e+04 Temperature Pressure (bar) Constr. rmsd 2.90987e+02 -1.20408e+01 1.88039e-04 DD step 1859999 load imb.: force 2.4% Step Time Lambda 1860000 37200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05503e+03 1.19176e+04 1.64959e+01 5.06641e+01 -8.89304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40516e+04 -1.49925e+04 -1.22935e+05 3.01938e+04 -9.27409e+04 Temperature Pressure (bar) Constr. rmsd 2.95721e+02 -1.00624e+01 1.89991e-04 DD step 1864999 load imb.: force 3.3% Step Time Lambda 1865000 37300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86978e+03 1.16022e+04 2.08947e+01 4.01520e+01 -8.92129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33276e+04 -1.46869e+04 -1.22694e+05 3.04197e+04 -9.22746e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 4.22840e+01 1.88120e-04 DD step 1869999 load imb.: force 2.9% Step Time Lambda 1870000 37400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04819e+03 1.19746e+04 1.85365e+01 6.08003e+01 -8.94299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40951e+04 -1.51288e+04 -1.23552e+05 3.03993e+04 -9.31524e+04 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 2.94475e+01 1.98013e-04 DD step 1874999 load imb.: force 3.9% Step Time Lambda 1875000 37500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16702e+03 1.20572e+04 3.68569e+01 5.75674e+01 -8.91131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.50437e+04 -1.23168e+05 3.08898e+04 -9.22782e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 5.66766e+01 1.86836e-04 DD step 1879999 load imb.: force 2.7% Step Time Lambda 1880000 37600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94591e+03 1.16012e+04 1.63516e+01 8.23439e+01 -8.87471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40606e+04 -1.49516e+04 -1.23113e+05 3.09055e+04 -9.22080e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 -5.79671e+00 1.86053e-04 DD step 1884999 load imb.: force 4.0% Step Time Lambda 1885000 37700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88792e+03 1.18688e+04 2.63328e+01 5.31281e+01 -8.93836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43068e+04 -1.49126e+04 -1.23767e+05 3.02790e+04 -9.34878e+04 Temperature Pressure (bar) Constr. rmsd 2.96555e+02 1.76256e+02 1.87429e-04 DD step 1889999 load imb.: force 0.9% Step Time Lambda 1890000 37800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94114e+03 1.20009e+04 2.68806e+01 7.43018e+01 -8.92887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38816e+04 -1.49039e+04 -1.23031e+05 3.06431e+04 -9.23879e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 -1.45701e+01 2.04008e-04 DD step 1894999 load imb.: force 4.3% Step Time Lambda 1895000 37900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01962e+03 1.16640e+04 2.30308e+01 5.04499e+01 -8.91864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33723e+04 -1.50057e+04 -1.22807e+05 3.06748e+04 -9.21326e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 -1.22976e+02 2.08969e-04 DD step 1899999 load imb.: force 2.5% Step Time Lambda 1900000 38000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06833e+03 1.19040e+04 1.75949e+01 6.56351e+01 -8.89676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39592e+04 -1.50936e+04 -1.22965e+05 3.03621e+04 -9.26028e+04 Temperature Pressure (bar) Constr. rmsd 2.97369e+02 -7.35176e+01 1.95979e-04 DD step 1904999 load imb.: force 1.4% Step Time Lambda 1905000 38100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94453e+03 1.18331e+04 2.79234e+01 8.25865e+01 -8.92137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39764e+04 -1.49308e+04 -1.23233e+05 3.05483e+04 -9.26845e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 -5.46935e+01 1.89270e-04 DD step 1909999 load imb.: force 3.8% Step Time Lambda 1910000 38200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06856e+03 1.19170e+04 1.48593e+01 6.95441e+01 -8.91055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45599e+04 -1.50955e+04 -1.23691e+05 3.05399e+04 -9.31510e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 -6.12672e+00 1.96681e-04 DD step 1914999 load imb.: force 2.3% Step Time Lambda 1915000 38300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93777e+03 1.19466e+04 1.34807e+01 4.90492e+01 -8.98321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37426e+04 -1.49221e+04 -1.23550e+05 3.03428e+04 -9.32071e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 -2.94432e+01 1.81198e-04 DD step 1919999 load imb.: force 2.4% Step Time Lambda 1920000 38400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05289e+03 1.18842e+04 1.32451e+01 6.79299e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38006e+04 -1.49717e+04 -1.23076e+05 3.10325e+04 -9.20435e+04 Temperature Pressure (bar) Constr. rmsd 3.03935e+02 7.98183e+01 2.11385e-04 DD step 1924999 load imb.: force 2.6% Step Time Lambda 1925000 38500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03212e+03 1.19338e+04 8.88349e+00 5.72296e+01 -8.95425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36919e+04 -1.49252e+04 -1.23128e+05 3.08404e+04 -9.22872e+04 Temperature Pressure (bar) Constr. rmsd 3.02054e+02 -9.38326e+01 2.08742e-04 DD step 1929999 load imb.: force 3.0% Step Time Lambda 1930000 38600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96901e+03 1.19238e+04 1.54019e+01 6.33723e+01 -8.93341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35581e+04 -1.50542e+04 -1.22975e+05 3.02992e+04 -9.26756e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 -4.99387e+01 1.88356e-04 DD step 1934999 load imb.: force 1.7% Step Time Lambda 1935000 38700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96929e+03 1.19472e+04 1.56069e+01 7.09939e+01 -8.93718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45612e+04 -1.50955e+04 -1.24025e+05 3.07268e+04 -9.32987e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 1.16853e+01 2.02033e-04 DD step 1939999 load imb.: force 2.1% Step Time Lambda 1940000 38800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03954e+03 1.20865e+04 2.92135e+01 6.73386e+01 -8.89056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45063e+04 -1.51755e+04 -1.23365e+05 3.05253e+04 -9.28395e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 1.09264e+01 2.03235e-04 DD step 1944999 load imb.: force 2.5% Step Time Lambda 1945000 38900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05407e+03 1.18462e+04 1.72030e+01 4.29040e+01 -8.88243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43629e+04 -1.49367e+04 -1.23163e+05 3.06387e+04 -9.25248e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 -8.72942e+00 2.05237e-04 DD step 1949999 load imb.: force 2.3% Step Time Lambda 1950000 39000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16927e+03 1.18575e+04 1.58653e+01 5.99233e+01 -8.93475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40515e+04 -1.51004e+04 -1.23397e+05 3.01388e+04 -9.32580e+04 Temperature Pressure (bar) Constr. rmsd 2.95183e+02 -1.05389e+01 1.94896e-04 DD step 1954999 load imb.: force 3.0% Step Time Lambda 1955000 39100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98850e+03 1.20547e+04 8.96653e+00 7.33853e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39869e+04 -1.50282e+04 -1.23039e+05 3.07097e+04 -9.23294e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 3.65947e+01 1.91275e-04 DD step 1959999 load imb.: force 2.5% Step Time Lambda 1960000 39200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01440e+03 1.17890e+04 2.67596e+01 6.97056e+01 -8.89667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37518e+04 -1.49852e+04 -1.22804e+05 3.06896e+04 -9.21142e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 -5.83154e+01 1.90981e-04 DD step 1964999 load imb.: force 1.7% Step Time Lambda 1965000 39300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.19946e+04 1.17155e+01 7.36433e+01 -8.87308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41126e+04 -1.51156e+04 -1.22803e+05 3.06280e+04 -9.21751e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 2.95258e+01 2.00654e-04 DD step 1969999 load imb.: force 1.7% Step Time Lambda 1970000 39400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03578e+03 1.18879e+04 7.61455e+00 5.06443e+01 -8.90568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34797e+04 -1.49470e+04 -1.22502e+05 3.03261e+04 -9.21754e+04 Temperature Pressure (bar) Constr. rmsd 2.97017e+02 -2.46987e+01 1.97610e-04 DD step 1974999 load imb.: force 1.9% Step Time Lambda 1975000 39500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12053e+03 1.18360e+04 7.34519e+00 5.91789e+01 -8.90448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34965e+04 -1.49543e+04 -1.22473e+05 3.08568e+04 -9.16158e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 3.54514e+01 1.88970e-04 DD step 1979999 load imb.: force 2.4% Step Time Lambda 1980000 39600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93639e+03 1.20283e+04 1.84330e+01 5.64798e+01 -8.88315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46547e+04 -1.52238e+04 -1.23670e+05 3.07930e+04 -9.28775e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 6.27995e+01 1.99318e-04 DD step 1984999 load imb.: force 2.4% Step Time Lambda 1985000 39700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04484e+03 1.21240e+04 2.01191e+01 9.01133e+01 -8.91564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46007e+04 -1.52279e+04 -1.23706e+05 3.10575e+04 -9.26484e+04 Temperature Pressure (bar) Constr. rmsd 3.04180e+02 -2.53564e+01 1.97753e-04 DD step 1989999 load imb.: force 5.4% Step Time Lambda 1990000 39800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78233e+03 1.18378e+04 2.30561e+01 6.06019e+01 -8.95302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31414e+04 -1.49738e+04 -1.22942e+05 3.07403e+04 -9.22014e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 -6.38331e+01 1.85777e-04 DD step 1994999 load imb.: force 2.7% Step Time Lambda 1995000 39900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04753e+03 1.19312e+04 2.50400e+01 8.07065e+01 -8.97302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42093e+04 -1.50479e+04 -1.23903e+05 3.07775e+04 -9.31254e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 -5.27939e+01 1.98052e-04 DD step 1999999 load imb.: force 3.8% Step Time Lambda 2000000 40000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08870e+03 1.17307e+04 2.16020e+01 4.83423e+01 -8.98136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39256e+04 -1.51089e+04 -1.23959e+05 3.09661e+04 -9.29927e+04 Temperature Pressure (bar) Constr. rmsd 3.03285e+02 -4.62333e+01 1.99842e-04 DD step 2004999 load imb.: force 2.1% Step Time Lambda 2005000 40100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78189e+03 1.19913e+04 2.35773e+01 6.11438e+01 -8.89826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43329e+04 -1.51085e+04 -1.23566e+05 3.05518e+04 -9.30144e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 4.23664e+01 1.88763e-04 DD step 2009999 load imb.: force 1.7% Step Time Lambda 2010000 40200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03678e+03 1.16138e+04 1.91234e+01 7.12590e+01 -8.93436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40702e+04 -1.49372e+04 -1.23610e+05 3.08214e+04 -9.27886e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 6.65460e+01 1.95468e-04 DD step 2014999 load imb.: force 2.2% Step Time Lambda 2015000 40300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05700e+03 1.18536e+04 1.67679e+01 4.46326e+01 -8.94880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37072e+04 -1.50115e+04 -1.23235e+05 3.08897e+04 -9.23450e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 3.81576e+00 2.02798e-04 DD step 2019999 load imb.: force 2.8% Step Time Lambda 2020000 40400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99321e+03 1.19985e+04 2.20128e+01 3.96266e+01 -8.93303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44486e+04 -1.51191e+04 -1.23845e+05 3.06344e+04 -9.32102e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 4.02292e+01 1.82494e-04 DD step 2024999 load imb.: force 2.7% Step Time Lambda 2025000 40500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01282e+03 1.19451e+04 1.58421e+01 6.04940e+01 -8.93979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34667e+04 -1.51040e+04 -1.22934e+05 3.11098e+04 -9.18245e+04 Temperature Pressure (bar) Constr. rmsd 3.04693e+02 -8.02451e+01 2.08880e-04 Writing checkpoint, step 2025240 at Fri Mar 6 19:34:23 2015 DD step 2029999 load imb.: force 1.3% Step Time Lambda 2030000 40600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95286e+03 1.19659e+04 1.41748e+01 6.99064e+01 -8.88370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40768e+04 -1.49654e+04 -1.22876e+05 3.08141e+04 -9.20623e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 2.93805e+00 1.94299e-04 DD step 2034999 load imb.: force 3.5% Step Time Lambda 2035000 40700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01968e+03 1.20292e+04 1.34089e+01 6.09044e+01 -8.91786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43884e+04 -1.49898e+04 -1.23434e+05 3.04539e+04 -9.29798e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 -8.81545e+01 1.92304e-04 DD step 2039999 load imb.: force 1.6% Step Time Lambda 2040000 40800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97633e+03 1.18973e+04 1.75877e+01 4.69349e+01 -8.89335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38899e+04 -1.51095e+04 -1.22995e+05 3.07111e+04 -9.22836e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 -7.91240e+01 2.02416e-04 DD step 2044999 load imb.: force 3.6% Step Time Lambda 2045000 40900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98734e+03 1.19273e+04 1.21101e+01 3.65664e+01 -8.93370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41612e+04 -1.50513e+04 -1.23586e+05 3.06886e+04 -9.28976e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 1.79989e+01 1.99216e-04 DD step 2049999 load imb.: force 2.0% Step Time Lambda 2050000 41000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96633e+03 1.17962e+04 2.19400e+01 7.89644e+01 -8.90738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38721e+04 -1.50507e+04 -1.23133e+05 3.08848e+04 -9.22483e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 5.74295e-01 2.08025e-04 DD step 2054999 load imb.: force 4.2% Step Time Lambda 2055000 41100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11103e+03 1.16959e+04 1.27488e+01 6.27538e+01 -8.94131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33088e+04 -1.48706e+04 -1.22710e+05 3.04858e+04 -9.22243e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 -1.11051e+02 1.78795e-04 DD step 2059999 load imb.: force 3.4% Step Time Lambda 2060000 41200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06142e+03 1.18128e+04 1.81561e+01 6.96763e+01 -8.97118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37398e+04 -1.50256e+04 -1.23515e+05 3.06303e+04 -9.28849e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -1.24275e+01 1.90435e-04 DD step 2064999 load imb.: force 3.3% Step Time Lambda 2065000 41300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07031e+03 1.18916e+04 1.38197e+01 5.67311e+01 -8.88731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37989e+04 -1.51318e+04 -1.22771e+05 3.06245e+04 -9.21469e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 2.06091e+01 2.02883e-04 DD step 2069999 load imb.: force 3.7% Step Time Lambda 2070000 41400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96788e+03 1.18934e+04 3.83896e+01 6.27462e+01 -8.94676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38300e+04 -1.50309e+04 -1.23366e+05 3.14767e+04 -9.18894e+04 Temperature Pressure (bar) Constr. rmsd 3.08286e+02 -9.66007e+01 2.00305e-04 DD step 2074999 load imb.: force 1.8% Step Time Lambda 2075000 41500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07371e+03 1.19248e+04 3.20260e+00 6.53656e+01 -8.94098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39676e+04 -1.50782e+04 -1.23388e+05 3.05739e+04 -9.28145e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 5.31578e+01 2.04150e-04 DD step 2079999 load imb.: force 1.9% Step Time Lambda 2080000 41600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04089e+03 1.18657e+04 3.18282e+01 5.96146e+01 -8.87398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43025e+04 -1.50878e+04 -1.23132e+05 3.07440e+04 -9.23881e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 7.06943e+01 1.98270e-04 DD step 2084999 load imb.: force 1.8% Step Time Lambda 2085000 41700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33917e+03 1.20894e+04 1.68453e+01 4.42764e+01 -9.02012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40018e+04 -1.50887e+04 -1.23802e+05 3.11171e+04 -9.26849e+04 Temperature Pressure (bar) Constr. rmsd 3.04764e+02 -2.08476e+01 2.01326e-04 DD step 2089999 load imb.: force 3.0% Step Time Lambda 2090000 41800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97819e+03 1.19097e+04 1.33846e+01 5.60633e+01 -8.94226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.50340e+04 -1.23745e+05 3.05532e+04 -9.31918e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 1.55758e+01 1.96308e-04 DD step 2094999 load imb.: force 2.7% Step Time Lambda 2095000 41900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09904e+03 1.18609e+04 1.77367e+01 5.87993e+01 -8.97213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38788e+04 -1.49856e+04 -1.23549e+05 3.07092e+04 -9.28400e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 2.31482e+01 1.98266e-04 DD step 2099999 load imb.: force 2.4% Step Time Lambda 2100000 42000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06753e+03 1.21361e+04 2.58059e+01 6.00637e+01 -8.90861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40985e+04 -1.50232e+04 -1.22918e+05 3.07930e+04 -9.21253e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 -2.80282e+01 2.06260e-04 DD step 2104999 load imb.: force 2.2% Step Time Lambda 2105000 42100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08224e+03 1.19174e+04 9.39084e+00 4.88049e+01 -8.87120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35739e+04 -1.50288e+04 -1.22257e+05 3.03328e+04 -9.19240e+04 Temperature Pressure (bar) Constr. rmsd 2.97083e+02 -1.06744e+02 1.89603e-04 DD step 2109999 load imb.: force 4.5% Step Time Lambda 2110000 42200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90611e+03 1.20381e+04 2.08224e+01 4.93552e+01 -8.87843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47343e+04 -1.50493e+04 -1.23553e+05 3.03102e+04 -9.32433e+04 Temperature Pressure (bar) Constr. rmsd 2.96862e+02 1.27992e+01 1.97705e-04 DD step 2114999 load imb.: force 5.0% Step Time Lambda 2115000 42300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10001e+03 1.19875e+04 1.60155e+01 4.82540e+01 -8.98256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37351e+04 -1.50881e+04 -1.23497e+05 3.06138e+04 -9.28831e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 5.41393e+01 2.03153e-04 DD step 2119999 load imb.: force 2.4% Step Time Lambda 2120000 42400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00419e+03 1.19323e+04 6.94119e+00 4.30755e+01 -8.90951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32534e+04 -1.48938e+04 -1.22256e+05 3.05978e+04 -9.16579e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 1.60609e+02 1.90799e-04 DD step 2124999 load imb.: force 1.8% Step Time Lambda 2125000 42500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12362e+03 1.19147e+04 1.33814e+01 5.10908e+01 -8.86658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39879e+04 -1.49504e+04 -1.22501e+05 3.06190e+04 -9.18823e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 3.84076e+01 2.03345e-04 DD step 2129999 load imb.: force 3.6% Step Time Lambda 2130000 42600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09407e+03 1.20361e+04 2.12204e+01 5.93709e+01 -8.92318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40105e+04 -1.51432e+04 -1.23175e+05 3.09675e+04 -9.22072e+04 Temperature Pressure (bar) Constr. rmsd 3.03299e+02 3.30366e+01 1.95585e-04 DD step 2134999 load imb.: force 3.5% Step Time Lambda 2135000 42700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99724e+03 1.18537e+04 1.73371e+01 9.27533e+01 -8.91632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42593e+04 -1.48942e+04 -1.23356e+05 3.09888e+04 -9.23669e+04 Temperature Pressure (bar) Constr. rmsd 3.03507e+02 7.41038e+01 2.05738e-04 DD step 2139999 load imb.: force 2.0% Step Time Lambda 2140000 42800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03899e+03 1.20219e+04 2.02382e+01 7.94917e+01 -8.92860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39620e+04 -1.50770e+04 -1.23164e+05 3.05104e+04 -9.26540e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 4.73780e+01 1.97734e-04 DD step 2144999 load imb.: force 3.4% Step Time Lambda 2145000 42900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08057e+03 1.19597e+04 1.23649e+01 8.87301e+01 -8.95255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39915e+04 -1.49752e+04 -1.23351e+05 3.07051e+04 -9.26458e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -6.51896e+01 1.91025e-04 DD step 2149999 load imb.: force 1.3% Step Time Lambda 2150000 43000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15851e+03 1.19507e+04 1.48850e+01 7.90135e+01 -8.95369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41227e+04 -1.50771e+04 -1.23533e+05 3.06671e+04 -9.28664e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -4.70120e+01 1.94093e-04 DD step 2154999 load imb.: force 1.8% Step Time Lambda 2155000 43100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04936e+03 1.18260e+04 1.30487e+01 6.67546e+01 -8.90878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42946e+04 -1.51138e+04 -1.23541e+05 3.13977e+04 -9.21433e+04 Temperature Pressure (bar) Constr. rmsd 3.07512e+02 2.75600e+01 1.89380e-04 DD step 2159999 load imb.: force 1.9% Step Time Lambda 2160000 43200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83370e+03 1.20124e+04 2.11261e+01 6.93053e+01 -8.88946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45559e+04 -1.51279e+04 -1.23642e+05 3.08082e+04 -9.28336e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 -3.37875e+01 2.03211e-04 DD step 2164999 load imb.: force 2.5% Step Time Lambda 2165000 43300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09828e+03 1.19582e+04 1.41233e+01 5.20988e+01 -8.89259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33090e+04 -1.50171e+04 -1.22129e+05 3.10872e+04 -9.10422e+04 Temperature Pressure (bar) Constr. rmsd 3.04471e+02 -2.50425e+01 2.11365e-04 DD step 2169999 load imb.: force 2.3% Step Time Lambda 2170000 43400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97993e+03 1.18356e+04 2.02224e+01 5.16417e+01 -8.94840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35705e+04 -1.49473e+04 -1.23114e+05 3.00708e+04 -9.30435e+04 Temperature Pressure (bar) Constr. rmsd 2.94516e+02 7.95757e+01 1.91187e-04 DD step 2174999 load imb.: force 3.0% Step Time Lambda 2175000 43500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93655e+03 1.20277e+04 8.36116e+00 8.02817e+01 -8.88918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41774e+04 -1.50411e+04 -1.23057e+05 3.12088e+04 -9.18486e+04 Temperature Pressure (bar) Constr. rmsd 3.05662e+02 1.34233e+01 2.05966e-04 DD step 2179999 load imb.: force 2.8% Step Time Lambda 2180000 43600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93756e+03 1.19030e+04 2.05367e+01 5.68028e+01 -8.89077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40196e+04 -1.49272e+04 -1.22937e+05 3.10948e+04 -9.18418e+04 Temperature Pressure (bar) Constr. rmsd 3.04546e+02 4.74314e+01 1.94090e-04 DD step 2184999 load imb.: force 3.2% Step Time Lambda 2185000 43700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09665e+03 1.19908e+04 3.56026e+01 5.11195e+01 -8.90765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42464e+04 -1.50536e+04 -1.23202e+05 3.05631e+04 -9.26393e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 9.25711e+01 2.02605e-04 DD step 2189999 load imb.: force 2.2% Step Time Lambda 2190000 43800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83425e+03 1.18385e+04 1.71558e+01 6.87728e+01 -8.98599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34427e+04 -1.47705e+04 -1.23314e+05 3.04991e+04 -9.28154e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 -2.02497e+01 1.99867e-04 DD step 2194999 load imb.: force 1.9% Step Time Lambda 2195000 43900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92704e+03 1.16898e+04 3.09604e+01 6.69223e+01 -8.95034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41797e+04 -1.49221e+04 -1.23891e+05 3.04728e+04 -9.34178e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 7.21567e+01 1.93602e-04 DD step 2199999 load imb.: force 2.0% Step Time Lambda 2200000 44000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01596e+03 1.18442e+04 1.94161e+01 6.97095e+01 -8.89675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.50124e+04 -1.23568e+05 3.06638e+04 -9.29038e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 -2.44960e+01 1.86730e-04 DD step 2204999 load imb.: force 2.0% Step Time Lambda 2205000 44100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80341e+03 1.19006e+04 1.31416e+01 6.40240e+01 -8.86093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40797e+04 -1.48589e+04 -1.22767e+05 3.06543e+04 -9.21125e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -1.00964e+00 2.01671e-04 DD step 2209999 load imb.: force 1.9% Step Time Lambda 2210000 44200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16472e+03 1.20873e+04 1.06499e+01 5.63745e+01 -8.93983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.51102e+04 -1.23659e+05 3.05531e+04 -9.31055e+04 Temperature Pressure (bar) Constr. rmsd 2.99240e+02 -7.90559e+00 1.92095e-04 DD step 2214999 load imb.: force 2.4% Step Time Lambda 2215000 44300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96842e+03 1.17944e+04 1.63171e+01 6.58205e+01 -8.86868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34183e+04 -1.49799e+04 -1.22240e+05 3.02927e+04 -9.19474e+04 Temperature Pressure (bar) Constr. rmsd 2.96690e+02 -1.19352e+01 1.80096e-04 DD step 2219999 load imb.: force 2.7% Step Time Lambda 2220000 44400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99494e+03 1.16456e+04 1.71491e+01 4.55705e+01 -8.90884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36991e+04 -1.50440e+04 -1.23128e+05 3.06250e+04 -9.25031e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 7.12817e+01 1.97353e-04 Writing checkpoint, step 2224855 at Fri Mar 6 19:49:23 2015 DD step 2224999 load imb.: force 3.4% Step Time Lambda 2225000 44500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25259e+03 1.18659e+04 1.47581e+01 5.44498e+01 -8.86427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43284e+04 -1.51173e+04 -1.22901e+05 3.06192e+04 -9.22814e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 1.23574e+02 2.00495e-04 DD step 2229999 load imb.: force 2.3% Step Time Lambda 2230000 44600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00725e+03 1.18735e+04 1.15447e+01 5.06106e+01 -8.91652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33689e+04 -1.50298e+04 -1.22621e+05 3.06242e+04 -9.19968e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 -6.73260e+01 1.98342e-04 DD step 2234999 load imb.: force 3.2% Step Time Lambda 2235000 44700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92473e+03 1.20774e+04 2.11539e+01 8.10135e+01 -8.91817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41978e+04 -1.50337e+04 -1.23309e+05 3.08576e+04 -9.24512e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 6.07371e+01 2.06566e-04 DD step 2239999 load imb.: force 2.0% Step Time Lambda 2240000 44800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02290e+03 1.19292e+04 2.68050e+01 4.54710e+01 -8.91637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39926e+04 -1.51376e+04 -1.23270e+05 3.07002e+04 -9.25693e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 2.58249e+01 1.99964e-04 DD step 2244999 load imb.: force 1.1% Step Time Lambda 2245000 44900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02935e+03 1.21782e+04 8.99938e+00 8.34698e+01 -8.96965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39694e+04 -1.51541e+04 -1.23520e+05 3.09877e+04 -9.25323e+04 Temperature Pressure (bar) Constr. rmsd 3.03496e+02 -4.06231e+01 2.02020e-04 DD step 2249999 load imb.: force 2.2% Step Time Lambda 2250000 45000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82295e+03 1.18480e+04 9.27331e+00 5.75799e+01 -8.89174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33026e+04 -1.48103e+04 -1.22293e+05 3.06938e+04 -9.15987e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 -3.55208e+01 2.01905e-04 DD step 2254999 load imb.: force 2.0% Step Time Lambda 2255000 45100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94624e+03 1.19815e+04 9.72943e+00 8.03229e+01 -8.90582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41788e+04 -1.51160e+04 -1.23335e+05 3.05044e+04 -9.28309e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 1.28577e+01 1.94068e-04 DD step 2259999 load imb.: force 1.5% Step Time Lambda 2260000 45200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11913e+03 1.19776e+04 1.17261e+01 6.05640e+01 -8.91076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36577e+04 -1.51321e+04 -1.22728e+05 3.03331e+04 -9.23952e+04 Temperature Pressure (bar) Constr. rmsd 2.97086e+02 -1.28555e+02 2.05295e-04 DD step 2264999 load imb.: force 4.4% Step Time Lambda 2265000 45300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91556e+03 1.18814e+04 2.16569e+01 4.66054e+01 -8.91263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35020e+04 -1.50066e+04 -1.22770e+05 3.09730e+04 -9.17966e+04 Temperature Pressure (bar) Constr. rmsd 3.03353e+02 -2.24627e+01 2.13734e-04 DD step 2269999 load imb.: force 3.6% Step Time Lambda 2270000 45400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95437e+03 1.17822e+04 1.21265e+01 5.27680e+01 -8.91601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35541e+04 -1.49932e+04 -1.22906e+05 3.10219e+04 -9.18841e+04 Temperature Pressure (bar) Constr. rmsd 3.03832e+02 2.97351e-01 1.87713e-04 DD step 2274999 load imb.: force 2.8% Step Time Lambda 2275000 45500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24637e+03 1.16409e+04 1.65453e+01 5.07154e+01 -8.96392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29988e+04 -1.49705e+04 -1.22654e+05 3.09908e+04 -9.16632e+04 Temperature Pressure (bar) Constr. rmsd 3.03527e+02 7.19803e+01 1.96736e-04 DD step 2279999 load imb.: force 1.7% Step Time Lambda 2280000 45600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11899e+03 1.18128e+04 1.23211e+01 4.78727e+01 -8.92823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40837e+04 -1.49411e+04 -1.23315e+05 3.07674e+04 -9.25478e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 6.53047e+01 2.11713e-04 DD step 2284999 load imb.: force 3.8% Step Time Lambda 2285000 45700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03563e+03 1.18291e+04 1.22076e+01 5.42246e+01 -8.93235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37300e+04 -1.49976e+04 -1.23120e+05 3.06682e+04 -9.24517e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 -2.31551e+01 1.96027e-04 DD step 2289999 load imb.: force 2.3% Step Time Lambda 2290000 45800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13257e+03 1.18222e+04 2.06435e+01 5.15803e+01 -8.93068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.51678e+04 -1.23751e+05 3.10493e+04 -9.27017e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 -6.93357e-01 1.96863e-04 DD step 2294999 load imb.: force 4.1% Step Time Lambda 2295000 45900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15490e+03 1.19266e+04 1.73255e+01 5.62098e+01 -8.98375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38933e+04 -1.50843e+04 -1.23660e+05 3.01866e+04 -9.34734e+04 Temperature Pressure (bar) Constr. rmsd 2.95651e+02 -8.84376e+01 1.85261e-04 DD step 2299999 load imb.: force 2.1% Step Time Lambda 2300000 46000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18875e+03 1.19895e+04 2.04446e+01 5.22010e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45144e+04 -1.50414e+04 -1.23629e+05 3.09133e+04 -9.27159e+04 Temperature Pressure (bar) Constr. rmsd 3.02768e+02 7.96224e+01 2.06935e-04 DD step 2304999 load imb.: force 3.0% Step Time Lambda 2305000 46100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13091e+03 1.18708e+04 2.28938e+01 5.05720e+01 -8.91649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39006e+04 -1.51581e+04 -1.23148e+05 3.03638e+04 -9.27847e+04 Temperature Pressure (bar) Constr. rmsd 2.97386e+02 -2.07923e+01 2.00502e-04 DD step 2309999 load imb.: force 3.1% Step Time Lambda 2310000 46200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07253e+03 1.19574e+04 1.18675e+01 8.02083e+01 -8.95028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39583e+04 -1.50556e+04 -1.23395e+05 3.06438e+04 -9.27509e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 -4.48895e+01 1.94187e-04 DD step 2314999 load imb.: force 2.0% Step Time Lambda 2315000 46300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90143e+03 1.18801e+04 1.35622e+01 6.01742e+01 -8.91166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31227e+04 -1.50085e+04 -1.22392e+05 3.08820e+04 -9.15105e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 -3.71134e+01 1.93490e-04 DD step 2319999 load imb.: force 2.7% Step Time Lambda 2320000 46400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98030e+03 1.18876e+04 2.33569e+01 7.79562e+01 -8.93366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40106e+04 -1.50192e+04 -1.23397e+05 3.07354e+04 -9.26618e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 -2.49143e+00 1.97963e-04 DD step 2324999 load imb.: force 3.6% Step Time Lambda 2325000 46500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24872e+03 1.18222e+04 1.42703e+01 9.38274e+01 -8.92597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40440e+04 -1.51298e+04 -1.23254e+05 3.05954e+04 -9.26590e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 8.28335e+01 2.10743e-04 DD step 2329999 load imb.: force 1.3% Step Time Lambda 2330000 46600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08964e+03 1.20223e+04 1.91503e+01 5.96545e+01 -8.87056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41085e+04 -1.50426e+04 -1.22666e+05 3.04976e+04 -9.21684e+04 Temperature Pressure (bar) Constr. rmsd 2.98697e+02 6.19762e+01 1.92482e-04 DD step 2334999 load imb.: force 4.0% Step Time Lambda 2335000 46700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13207e+03 1.19474e+04 2.01220e+01 6.42377e+01 -8.91324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36567e+04 -1.51175e+04 -1.22743e+05 3.10588e+04 -9.16840e+04 Temperature Pressure (bar) Constr. rmsd 3.04193e+02 1.79389e+01 2.00818e-04 DD step 2339999 load imb.: force 1.6% Step Time Lambda 2340000 46800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95685e+03 1.17389e+04 1.74687e+01 9.12832e+01 -8.87288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30567e+04 -1.47640e+04 -1.21745e+05 3.04234e+04 -9.13217e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 3.42119e+01 1.89495e-04 DD step 2344999 load imb.: force 3.0% Step Time Lambda 2345000 46900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89891e+03 1.18585e+04 1.00178e+01 7.75885e+01 -8.86838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39359e+04 -1.48538e+04 -1.22629e+05 3.06333e+04 -9.19953e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 2.48774e+01 1.96217e-04 DD step 2349999 load imb.: force 2.4% Step Time Lambda 2350000 47000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00965e+03 1.19512e+04 6.96110e+00 4.85563e+01 -8.94706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35494e+04 -1.50678e+04 -1.23071e+05 3.03665e+04 -9.27050e+04 Temperature Pressure (bar) Constr. rmsd 2.97413e+02 1.28056e+00 1.99074e-04 DD step 2354999 load imb.: force 2.4% Step Time Lambda 2355000 47100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00126e+03 1.18680e+04 8.27231e+00 6.18298e+01 -8.88238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40160e+04 -1.50227e+04 -1.22923e+05 3.04962e+04 -9.24270e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 8.38497e+01 1.97929e-04 DD step 2359999 load imb.: force 1.7% Step Time Lambda 2360000 47200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03269e+03 1.20079e+04 1.04888e+01 6.93360e+01 -8.94602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32172e+04 -1.49656e+04 -1.22523e+05 3.02448e+04 -9.22778e+04 Temperature Pressure (bar) Constr. rmsd 2.96220e+02 -1.13180e+01 2.02090e-04 DD step 2364999 load imb.: force 0.9% Step Time Lambda 2365000 47300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14136e+03 1.17675e+04 1.59729e+01 6.15788e+01 -8.90319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.49355e+04 -1.22914e+05 3.04684e+04 -9.24458e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 1.03105e+02 1.91230e-04 DD step 2369999 load imb.: force 2.0% Step Time Lambda 2370000 47400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99537e+03 1.18512e+04 2.69587e+01 4.46088e+01 -8.89085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38164e+04 -1.48972e+04 -1.22704e+05 3.11087e+04 -9.15953e+04 Temperature Pressure (bar) Constr. rmsd 3.04682e+02 1.49895e+01 1.97949e-04 DD step 2374999 load imb.: force 2.2% Step Time Lambda 2375000 47500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86552e+03 1.20509e+04 1.07431e+01 5.92285e+01 -8.92434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38708e+04 -1.50584e+04 -1.23186e+05 3.06056e+04 -9.25806e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 -6.69000e+01 1.95300e-04 DD step 2379999 load imb.: force 2.4% Step Time Lambda 2380000 47600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99792e+03 1.19384e+04 2.05422e+01 4.19299e+01 -8.90756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43161e+04 -1.50840e+04 -1.23477e+05 3.03578e+04 -9.31191e+04 Temperature Pressure (bar) Constr. rmsd 2.97328e+02 1.04741e+02 1.97620e-04 DD step 2384999 load imb.: force 2.8% Step Time Lambda 2385000 47700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06064e+03 1.19947e+04 2.20273e+01 6.11502e+01 -8.88350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42270e+04 -1.50298e+04 -1.22953e+05 3.09347e+04 -9.20185e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 2.87062e+01 2.05083e-04 DD step 2389999 load imb.: force 3.5% Step Time Lambda 2390000 47800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12113e+03 1.18676e+04 2.03398e+01 6.28535e+01 -8.92725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43934e+04 -1.50555e+04 -1.23649e+05 3.00703e+04 -9.35792e+04 Temperature Pressure (bar) Constr. rmsd 2.94512e+02 -5.55845e+01 1.90775e-04 DD step 2394999 load imb.: force 2.3% Step Time Lambda 2395000 47900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02733e+03 1.16652e+04 2.95801e+01 6.85790e+01 -8.91128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38842e+04 -1.50313e+04 -1.23238e+05 3.02655e+04 -9.29722e+04 Temperature Pressure (bar) Constr. rmsd 2.96423e+02 -8.72829e-01 1.88052e-04 DD step 2399999 load imb.: force 3.1% Step Time Lambda 2400000 48000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86307e+03 1.19852e+04 2.84666e+01 7.69155e+01 -8.94435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40698e+04 -1.50689e+04 -1.23629e+05 3.12412e+04 -9.23875e+04 Temperature Pressure (bar) Constr. rmsd 3.05979e+02 6.74256e+01 2.01362e-04 DD step 2404999 load imb.: force 2.8% Step Time Lambda 2405000 48100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02675e+03 1.19677e+04 1.40048e+01 3.12282e+01 -8.88032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43524e+04 -1.52338e+04 -1.23350e+05 3.11395e+04 -9.22102e+04 Temperature Pressure (bar) Constr. rmsd 3.04984e+02 3.40109e+01 2.14099e-04 DD step 2409999 load imb.: force 2.1% Step Time Lambda 2410000 48200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03267e+03 1.18983e+04 3.70440e+01 3.98156e+01 -8.91238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.50691e+04 -1.23618e+05 3.04520e+04 -9.31665e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 6.67555e+01 1.92965e-04 DD step 2414999 load imb.: force 3.1% Step Time Lambda 2415000 48300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93022e+03 1.18882e+04 1.42436e+01 7.22744e+01 -8.96142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39841e+04 -1.49526e+04 -1.23646e+05 3.06059e+04 -9.30400e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -3.25686e+01 2.00684e-04 DD step 2419999 load imb.: force 3.0% Step Time Lambda 2420000 48400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07256e+03 1.18961e+04 1.78950e+01 3.21876e+01 -8.95524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38196e+04 -1.49734e+04 -1.23327e+05 3.01416e+04 -9.31850e+04 Temperature Pressure (bar) Constr. rmsd 2.95210e+02 2.53019e+01 2.08309e-04 Writing checkpoint, step 2424410 at Fri Mar 6 20:04:23 2015 DD step 2424999 load imb.: force 1.4% Step Time Lambda 2425000 48500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03199e+03 1.18367e+04 1.90080e+01 4.59147e+01 -8.92971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43105e+04 -1.50704e+04 -1.23744e+05 3.03883e+04 -9.33561e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 -3.37591e+01 1.96173e-04 DD step 2429999 load imb.: force 2.2% Step Time Lambda 2430000 48600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10092e+03 1.18914e+04 1.25819e+01 6.38240e+01 -8.94339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38761e+04 -1.50585e+04 -1.23300e+05 3.09074e+04 -9.23924e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 -3.47258e+01 2.00261e-04 DD step 2434999 load imb.: force 3.9% Step Time Lambda 2435000 48700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01525e+03 1.17923e+04 1.61056e+01 5.84963e+01 -8.99051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37377e+04 -1.50627e+04 -1.23823e+05 3.06633e+04 -9.31600e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 7.00375e+00 1.95922e-04 DD step 2439999 load imb.: force 2.9% Step Time Lambda 2440000 48800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09849e+03 1.19031e+04 1.36427e+01 4.84410e+01 -8.90992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42868e+04 -1.51567e+04 -1.23479e+05 3.00102e+04 -9.34688e+04 Temperature Pressure (bar) Constr. rmsd 2.93923e+02 1.01012e+02 1.85830e-04 DD step 2444999 load imb.: force 4.2% Step Time Lambda 2445000 48900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87870e+03 1.20473e+04 8.86749e+00 6.90674e+01 -8.93844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.50070e+04 -1.23309e+05 3.04091e+04 -9.28995e+04 Temperature Pressure (bar) Constr. rmsd 2.97830e+02 -8.38792e+01 1.99247e-04 DD step 2449999 load imb.: force 2.7% Step Time Lambda 2450000 49000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88439e+03 1.20345e+04 2.08371e+01 4.89809e+01 -8.89695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41845e+04 -1.49460e+04 -1.23111e+05 3.07364e+04 -9.23749e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 5.45080e+01 2.15410e-04 DD step 2454999 load imb.: force 3.0% Step Time Lambda 2455000 49100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11185e+03 1.19574e+04 2.23979e+01 8.33079e+01 -8.91649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36608e+04 -1.50932e+04 -1.22744e+05 3.05207e+04 -9.22231e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -3.36871e+01 1.88506e-04 DD step 2459999 load imb.: force 1.9% Step Time Lambda 2460000 49200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88814e+03 1.20496e+04 1.31785e+01 5.62040e+01 -8.93432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40726e+04 -1.50049e+04 -1.23414e+05 3.06879e+04 -9.27258e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 4.33528e+01 2.04415e-04 DD step 2464999 load imb.: force 2.9% Step Time Lambda 2465000 49300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09220e+03 1.21234e+04 1.34586e+01 7.20393e+01 -8.89998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44012e+04 -1.51386e+04 -1.23239e+05 3.07937e+04 -9.24449e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 -1.57394e+01 1.93748e-04 DD step 2469999 load imb.: force 2.6% Step Time Lambda 2470000 49400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02924e+03 1.19755e+04 1.83770e+01 5.75270e+01 -8.85906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41065e+04 -1.50076e+04 -1.22624e+05 3.03924e+04 -9.22316e+04 Temperature Pressure (bar) Constr. rmsd 2.97666e+02 6.90579e+00 2.02553e-04 DD step 2474999 load imb.: force 2.2% Step Time Lambda 2475000 49500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86219e+03 1.17889e+04 1.55309e+01 6.00106e+01 -8.88992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40216e+04 -1.48451e+04 -1.23039e+05 3.02819e+04 -9.27574e+04 Temperature Pressure (bar) Constr. rmsd 2.96584e+02 -2.13102e+01 1.90456e-04 DD step 2479999 load imb.: force 2.6% Step Time Lambda 2480000 49600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05442e+03 1.18908e+04 1.82943e+01 4.39711e+01 -8.89116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34212e+04 -1.49376e+04 -1.22263e+05 3.05902e+04 -9.16728e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 -2.54381e+01 1.92998e-04 DD step 2484999 load imb.: force 3.8% Step Time Lambda 2485000 49700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23433e+03 1.16466e+04 8.81440e+00 7.54009e+01 -8.89624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39892e+04 -1.50125e+04 -1.22999e+05 3.03991e+04 -9.25998e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 1.83798e+01 1.89018e-04 DD step 2489999 load imb.: force 2.0% Step Time Lambda 2490000 49800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97621e+03 1.18026e+04 2.03571e+01 6.19555e+01 -8.91227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37355e+04 -1.49935e+04 -1.22991e+05 3.09743e+04 -9.20162e+04 Temperature Pressure (bar) Constr. rmsd 3.03366e+02 -3.82516e+01 2.04358e-04 DD step 2494999 load imb.: force 3.6% Step Time Lambda 2495000 49900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82990e+03 1.20843e+04 1.70612e+01 6.69419e+01 -8.92283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35419e+04 -1.49268e+04 -1.22699e+05 3.07365e+04 -9.19623e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 -5.18399e+01 2.19218e-04 DD step 2499999 load imb.: force 3.1% Step Time Lambda 2500000 50000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80752e+03 1.19798e+04 1.72313e+01 9.29439e+01 -8.83698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46395e+04 -1.50958e+04 -1.23208e+05 3.01930e+04 -9.30146e+04 Temperature Pressure (bar) Constr. rmsd 2.95714e+02 1.08478e+00 1.91303e-04 DD step 2504999 load imb.: force 2.2% Step Time Lambda 2505000 50100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03486e+03 1.20872e+04 1.91372e+01 6.49850e+01 -8.88191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44612e+04 -1.50381e+04 -1.23112e+05 3.00548e+04 -9.30576e+04 Temperature Pressure (bar) Constr. rmsd 2.94360e+02 -2.56367e+01 1.88769e-04 DD step 2509999 load imb.: force 1.2% Step Time Lambda 2510000 50200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91410e+03 1.19302e+04 9.61152e+00 6.35753e+01 -8.92542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37694e+04 -1.48148e+04 -1.22921e+05 3.06231e+04 -9.22979e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -1.98857e+01 1.96453e-04 DD step 2514999 load imb.: force 1.9% Step Time Lambda 2515000 50300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03027e+03 1.20572e+04 1.44389e+01 5.23009e+01 -8.94883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34304e+04 -1.49179e+04 -1.22682e+05 3.09816e+04 -9.17008e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 -2.41189e+01 1.94633e-04 DD step 2519999 load imb.: force 1.8% Step Time Lambda 2520000 50400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02251e+03 1.17502e+04 1.40139e+01 7.52343e+01 -8.90918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33875e+04 -1.48734e+04 -1.22491e+05 3.03775e+04 -9.21133e+04 Temperature Pressure (bar) Constr. rmsd 2.97520e+02 8.01569e+01 2.00040e-04 DD step 2524999 load imb.: force 2.5% Step Time Lambda 2525000 50500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26322e+03 1.18912e+04 2.28086e+01 5.29417e+01 -8.97927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40512e+04 -1.50883e+04 -1.23702e+05 3.04114e+04 -9.32906e+04 Temperature Pressure (bar) Constr. rmsd 2.97852e+02 4.38817e+01 1.96598e-04 DD step 2529999 load imb.: force 1.8% Step Time Lambda 2530000 50600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96848e+03 1.17272e+04 2.12932e+01 5.87521e+01 -8.94205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32732e+04 -1.49057e+04 -1.22824e+05 2.99005e+04 -9.29232e+04 Temperature Pressure (bar) Constr. rmsd 2.92849e+02 -6.76985e+01 1.89022e-04 DD step 2534999 load imb.: force 2.4% Step Time Lambda 2535000 50700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95220e+03 1.19295e+04 9.33788e+00 6.14387e+01 -8.89379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39718e+04 -1.50884e+04 -1.23046e+05 3.07530e+04 -9.22927e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 -2.70438e+01 1.98230e-04 DD step 2539999 load imb.: force 3.4% Step Time Lambda 2540000 50800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01031e+03 1.19164e+04 1.14152e+01 4.67288e+01 -8.90245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40488e+04 -1.49700e+04 -1.23058e+05 3.13045e+04 -9.17540e+04 Temperature Pressure (bar) Constr. rmsd 3.06599e+02 2.34021e+00 2.00453e-04 DD step 2544999 load imb.: force 2.4% Step Time Lambda 2545000 50900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09719e+03 1.17735e+04 1.44818e+01 6.00416e+01 -8.88557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32317e+04 -1.48572e+04 -1.21999e+05 3.07494e+04 -9.12500e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 -6.14617e+01 1.86848e-04 DD step 2549999 load imb.: force 2.6% Step Time Lambda 2550000 51000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06717e+03 1.19203e+04 1.20529e+01 6.54031e+01 -8.91590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40971e+04 -1.50650e+04 -1.23256e+05 3.01431e+04 -9.31130e+04 Temperature Pressure (bar) Constr. rmsd 2.95225e+02 -2.37281e+01 1.91445e-04 DD step 2554999 load imb.: force 1.3% Step Time Lambda 2555000 51100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86402e+03 1.18982e+04 1.59041e+01 5.38090e+01 -8.91770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37310e+04 -1.51044e+04 -1.23180e+05 3.07469e+04 -9.24335e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 -9.06967e+01 1.95686e-04 DD step 2559999 load imb.: force 2.6% Step Time Lambda 2560000 51200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87163e+03 1.18671e+04 1.60871e+01 4.89142e+01 -8.91488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39691e+04 -1.49689e+04 -1.23283e+05 3.08755e+04 -9.24076e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 -4.33943e+00 1.98860e-04 DD step 2564999 load imb.: force 3.3% Step Time Lambda 2565000 51300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10979e+03 1.18818e+04 2.48199e+01 6.61408e+01 -8.86214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44374e+04 -1.50586e+04 -1.23035e+05 3.06053e+04 -9.24296e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 8.72690e+01 1.95396e-04 DD step 2569999 load imb.: force 2.2% Step Time Lambda 2570000 51400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09123e+03 1.19988e+04 1.58838e+01 3.95938e+01 -8.90516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40487e+04 -1.50053e+04 -1.22960e+05 3.04731e+04 -9.24870e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 2.21900e+01 2.04759e-04 DD step 2574999 load imb.: force 2.7% Step Time Lambda 2575000 51500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08203e+03 1.18616e+04 9.08976e+00 6.02467e+01 -8.85513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43041e+04 -1.49116e+04 -1.22754e+05 3.01044e+04 -9.26496e+04 Temperature Pressure (bar) Constr. rmsd 2.94846e+02 4.58883e-01 2.04316e-04 DD step 2579999 load imb.: force 2.9% Step Time Lambda 2580000 51600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00219e+03 1.19108e+04 1.05516e+01 6.74659e+01 -8.93787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39227e+04 -1.50828e+04 -1.23393e+05 3.11315e+04 -9.22617e+04 Temperature Pressure (bar) Constr. rmsd 3.04905e+02 -3.45640e+01 2.05966e-04 DD step 2584999 load imb.: force 3.2% Step Time Lambda 2585000 51700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08792e+03 1.19027e+04 1.57471e+01 4.12608e+01 -8.90025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38271e+04 -1.50526e+04 -1.22834e+05 3.07103e+04 -9.21242e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 4.86283e+01 1.99119e-04 DD step 2589999 load imb.: force 4.1% Step Time Lambda 2590000 51800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14965e+03 1.21153e+04 2.97776e+00 4.48500e+01 -8.93207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37225e+04 -1.51194e+04 -1.22850e+05 3.10158e+04 -9.18341e+04 Temperature Pressure (bar) Constr. rmsd 3.03772e+02 -5.60484e+01 1.98423e-04 DD step 2594999 load imb.: force 2.4% Step Time Lambda 2595000 51900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08177e+03 1.18829e+04 1.65785e+01 6.02441e+01 -8.85724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40298e+04 -1.50768e+04 -1.22637e+05 3.09101e+04 -9.17273e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 -4.62036e+01 1.95744e-04 DD step 2599999 load imb.: force 3.6% Step Time Lambda 2600000 52000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08906e+03 1.18699e+04 2.53587e+01 5.77324e+01 -8.87502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45537e+04 -1.50988e+04 -1.23361e+05 3.06701e+04 -9.26905e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 -1.21819e+00 1.88916e-04 DD step 2604999 load imb.: force 3.6% Step Time Lambda 2605000 52100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99933e+03 1.19827e+04 1.00208e+01 6.69047e+01 -8.92052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40250e+04 -1.51289e+04 -1.23300e+05 3.00626e+04 -9.32377e+04 Temperature Pressure (bar) Constr. rmsd 2.94436e+02 7.79115e+01 1.92430e-04 DD step 2609999 load imb.: force 3.8% Step Time Lambda 2610000 52200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17254e+03 1.19649e+04 2.28585e+01 6.73708e+01 -8.92414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40345e+04 -1.49605e+04 -1.23009e+05 3.06872e+04 -9.23216e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 2.26749e+01 1.95457e-04 DD step 2614999 load imb.: force 2.4% Step Time Lambda 2615000 52300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20977e+03 1.19276e+04 1.96269e+01 7.08712e+01 -8.87396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48009e+04 -1.50895e+04 -1.23402e+05 3.02317e+04 -9.31705e+04 Temperature Pressure (bar) Constr. rmsd 2.96093e+02 3.78436e+01 1.93834e-04 DD step 2619999 load imb.: force 2.5% Step Time Lambda 2620000 52400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06577e+03 1.17870e+04 1.87542e+01 4.78287e+01 -8.87821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36970e+04 -1.49499e+04 -1.22510e+05 3.09588e+04 -9.15508e+04 Temperature Pressure (bar) Constr. rmsd 3.03214e+02 3.52587e+01 1.94530e-04 Writing checkpoint, step 2623885 at Fri Mar 6 20:19:23 2015 DD step 2624999 load imb.: force 3.1% Step Time Lambda 2625000 52500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12405e+03 1.19823e+04 2.12631e+01 5.12331e+01 -8.90416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41641e+04 -1.51063e+04 -1.23133e+05 3.09220e+04 -9.22111e+04 Temperature Pressure (bar) Constr. rmsd 3.02853e+02 -1.97650e+01 2.06273e-04 DD step 2629999 load imb.: force 1.8% Step Time Lambda 2630000 52600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95498e+03 1.19262e+04 2.83656e+01 5.39628e+01 -8.92357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39298e+04 -1.50936e+04 -1.23296e+05 3.06092e+04 -9.26863e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 -5.17878e+01 1.95545e-04 DD step 2634999 load imb.: force 1.4% Step Time Lambda 2635000 52700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98038e+03 1.17947e+04 1.48414e+01 4.81107e+01 -8.91997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35849e+04 -1.49436e+04 -1.22890e+05 3.04347e+04 -9.24555e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 1.83225e+00 1.98584e-04 DD step 2639999 load imb.: force 2.8% Step Time Lambda 2640000 52800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17007e+03 1.18909e+04 1.52220e+01 6.48730e+01 -8.86104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40749e+04 -1.49570e+04 -1.22501e+05 3.07220e+04 -9.17793e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 -4.15824e+00 1.90891e-04 DD step 2644999 load imb.: force 1.8% Step Time Lambda 2645000 52900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15781e+03 1.18356e+04 2.63541e+01 6.23421e+01 -8.94285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33596e+04 -1.49254e+04 -1.22631e+05 3.01652e+04 -9.24662e+04 Temperature Pressure (bar) Constr. rmsd 2.95441e+02 -6.75998e+01 1.88208e-04 DD step 2649999 load imb.: force 2.6% Step Time Lambda 2650000 53000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89334e+03 1.17973e+04 1.81982e+01 7.63432e+01 -8.89941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38422e+04 -1.49329e+04 -1.22984e+05 3.08261e+04 -9.21580e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 1.58642e+01 1.92146e-04 DD step 2654999 load imb.: force 2.5% Step Time Lambda 2655000 53100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01609e+03 1.16306e+04 2.01636e+01 5.53548e+01 -8.95990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35850e+04 -1.49363e+04 -1.23398e+05 3.06745e+04 -9.27236e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 -1.05669e+01 2.00019e-04 DD step 2659999 load imb.: force 2.2% Step Time Lambda 2660000 53200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12114e+03 1.17340e+04 2.52548e+01 5.66835e+01 -8.91505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33121e+04 -1.49843e+04 -1.22510e+05 3.10618e+04 -9.14480e+04 Temperature Pressure (bar) Constr. rmsd 3.04223e+02 6.50950e+01 2.04310e-04 DD step 2664999 load imb.: force 6.1% Step Time Lambda 2665000 53300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16963e+03 1.17891e+04 1.54806e+01 7.81360e+01 -8.88339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36453e+04 -1.49970e+04 -1.22424e+05 3.06077e+04 -9.18162e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 1.27978e+01 1.91873e-04 DD step 2669999 load imb.: force 2.8% Step Time Lambda 2670000 53400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03058e+03 1.19438e+04 1.24585e+01 7.23411e+01 -8.90397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34641e+04 -1.50458e+04 -1.22490e+05 3.05027e+04 -9.19877e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -4.84342e+01 2.02096e-04 DD step 2674999 load imb.: force 3.9% Step Time Lambda 2675000 53500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.18219e+04 2.14894e+01 6.55919e+01 -8.91573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35664e+04 -1.50641e+04 -1.22777e+05 3.05860e+04 -9.21912e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 5.41777e+01 1.88426e-04 DD step 2679999 load imb.: force 2.7% Step Time Lambda 2680000 53600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01396e+03 1.19164e+04 1.38643e+01 7.24567e+01 -8.89311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.50037e+04 -1.22953e+05 3.06800e+04 -9.22728e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 2.66643e+00 1.90434e-04 DD step 2684999 load imb.: force 2.3% Step Time Lambda 2685000 53700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14403e+03 1.18166e+04 1.07894e+01 5.80170e+01 -8.92859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35812e+04 -1.49934e+04 -1.22831e+05 3.09090e+04 -9.19220e+04 Temperature Pressure (bar) Constr. rmsd 3.02726e+02 4.15148e+01 1.89138e-04 DD step 2689999 load imb.: force 3.0% Step Time Lambda 2690000 53800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00285e+03 1.20439e+04 1.48678e+01 6.84194e+01 -8.90112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41308e+04 -1.51219e+04 -1.23134e+05 3.12005e+04 -9.19333e+04 Temperature Pressure (bar) Constr. rmsd 3.05581e+02 1.58084e+01 1.99990e-04 DD step 2694999 load imb.: force 2.4% Step Time Lambda 2695000 53900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18009e+03 1.18587e+04 1.78595e+01 7.37256e+01 -8.98488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41656e+04 -1.52605e+04 -1.24144e+05 3.07453e+04 -9.33992e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 -4.99540e+01 1.94633e-04 DD step 2699999 load imb.: force 2.6% Step Time Lambda 2700000 54000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99081e+03 1.21289e+04 7.59720e+00 5.67148e+01 -8.92215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50406e+04 -1.51966e+04 -1.24275e+05 3.08256e+04 -9.34490e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 2.75799e+00 1.92242e-04 DD step 2704999 load imb.: force 2.0% Step Time Lambda 2705000 54100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06205e+03 1.19524e+04 8.41951e+00 6.15402e+01 -8.95590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40575e+04 -1.49718e+04 -1.23504e+05 3.07039e+04 -9.28000e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 -7.58440e+01 1.93792e-04 DD step 2709999 load imb.: force 2.0% Step Time Lambda 2710000 54200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03344e+03 1.21206e+04 7.41252e+00 4.32295e+01 -8.95632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44291e+04 -1.50333e+04 -1.23821e+05 3.08037e+04 -9.30172e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 -2.65675e+01 2.00843e-04 DD step 2714999 load imb.: force 2.2% Step Time Lambda 2715000 54300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04858e+03 1.18909e+04 3.18396e+01 8.34654e+01 -8.90737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41506e+04 -1.51120e+04 -1.23281e+05 3.09007e+04 -9.23807e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 -3.06582e+01 1.99269e-04 DD step 2719999 load imb.: force 3.4% Step Time Lambda 2720000 54400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98630e+03 1.19351e+04 3.08092e+01 6.58400e+01 -8.96306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37396e+04 -1.50045e+04 -1.23357e+05 3.06986e+04 -9.26580e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 1.98538e+01 1.93622e-04 DD step 2724999 load imb.: force 2.3% Step Time Lambda 2725000 54500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09900e+03 1.18218e+04 1.47627e+01 5.82870e+01 -8.92906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37218e+04 -1.49764e+04 -1.22995e+05 3.06950e+04 -9.22999e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 4.98652e+01 1.91491e-04 DD step 2729999 load imb.: force 2.8% Step Time Lambda 2730000 54600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04500e+03 1.21584e+04 1.75649e+01 8.76108e+01 -8.87830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46374e+04 -1.50332e+04 -1.23145e+05 3.04956e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 1.82544e+02 1.97560e-04 DD step 2734999 load imb.: force 4.6% Step Time Lambda 2735000 54700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94007e+03 1.18335e+04 1.00469e+01 5.00611e+01 -8.88594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39201e+04 -1.50301e+04 -1.22976e+05 3.09231e+04 -9.20528e+04 Temperature Pressure (bar) Constr. rmsd 3.02864e+02 6.63286e+01 1.98644e-04 DD step 2739999 load imb.: force 1.7% Step Time Lambda 2740000 54800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96890e+03 1.20022e+04 1.66835e+01 5.94391e+01 -8.89948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40881e+04 -1.49712e+04 -1.23007e+05 3.04630e+04 -9.25439e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 1.46922e+02 1.96535e-04 DD step 2744999 load imb.: force 0.9% Step Time Lambda 2745000 54900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20445e+03 1.17975e+04 3.65773e+01 6.58596e+01 -8.87464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39643e+04 -1.50006e+04 -1.22607e+05 3.05679e+04 -9.20389e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 3.84865e+01 2.03919e-04 DD step 2749999 load imb.: force 2.9% Step Time Lambda 2750000 55000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03284e+03 1.17858e+04 1.28070e+01 5.18314e+01 -8.89418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35562e+04 -1.48528e+04 -1.22468e+05 3.04499e+04 -9.20176e+04 Temperature Pressure (bar) Constr. rmsd 2.98230e+02 1.19738e+01 1.93590e-04 DD step 2754999 load imb.: force 3.4% Step Time Lambda 2755000 55100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19470e+03 1.21081e+04 1.88322e+01 4.33934e+01 -8.88027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44941e+04 -1.50932e+04 -1.23025e+05 3.10178e+04 -9.20071e+04 Temperature Pressure (bar) Constr. rmsd 3.03792e+02 -1.40603e+01 1.90364e-04 DD step 2759999 load imb.: force 2.9% Step Time Lambda 2760000 55200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00869e+03 1.21065e+04 2.01320e+01 7.45583e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40855e+04 -1.51018e+04 -1.23294e+05 3.05521e+04 -9.27414e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 4.68811e+01 1.97231e-04 DD step 2764999 load imb.: force 2.5% Step Time Lambda 2765000 55300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12733e+03 1.20270e+04 2.02157e+01 7.20186e+01 -8.90996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38339e+04 -1.50733e+04 -1.22760e+05 3.08338e+04 -9.19263e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 -1.44118e+02 2.03635e-04 DD step 2769999 load imb.: force 3.5% Step Time Lambda 2770000 55400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91665e+03 1.21681e+04 1.39400e+01 4.84711e+01 -8.90445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42283e+04 -1.51087e+04 -1.23234e+05 3.01376e+04 -9.30967e+04 Temperature Pressure (bar) Constr. rmsd 2.95171e+02 -1.35580e+02 2.07449e-04 DD step 2774999 load imb.: force 2.4% Step Time Lambda 2775000 55500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10492e+03 1.18509e+04 2.67386e+01 7.21313e+01 -8.92481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37261e+04 -1.50012e+04 -1.22921e+05 3.05613e+04 -9.23594e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 1.34409e+01 1.92039e-04 DD step 2779999 load imb.: force 5.6% Step Time Lambda 2780000 55600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08855e+03 1.18059e+04 1.53289e+01 6.47061e+01 -8.95087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.49625e+04 -1.23621e+05 3.10059e+04 -9.26149e+04 Temperature Pressure (bar) Constr. rmsd 3.03675e+02 5.14087e+01 2.02550e-04 DD step 2784999 load imb.: force 2.5% Step Time Lambda 2785000 55700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03954e+03 1.19956e+04 2.34359e+01 5.43429e+01 -8.91978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35763e+04 -1.50933e+04 -1.22754e+05 3.07244e+04 -9.20300e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 -9.74296e+01 2.01498e-04 DD step 2789999 load imb.: force 2.6% Step Time Lambda 2790000 55800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03364e+03 1.18465e+04 1.47145e+01 5.78317e+01 -8.90254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35217e+04 -1.50804e+04 -1.22675e+05 3.05739e+04 -9.21009e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 2.64600e+01 1.88545e-04 DD step 2794999 load imb.: force 2.9% Step Time Lambda 2795000 55900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14424e+03 1.21359e+04 2.85384e+01 6.22853e+01 -8.89251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45692e+04 -1.50429e+04 -1.23166e+05 3.04095e+04 -9.27567e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 1.86315e+01 1.96844e-04 DD step 2799999 load imb.: force 2.4% Step Time Lambda 2800000 56000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93792e+03 1.17985e+04 2.73800e+01 5.28515e+01 -8.89495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35643e+04 -1.48308e+04 -1.22528e+05 3.01847e+04 -9.23433e+04 Temperature Pressure (bar) Constr. rmsd 2.95632e+02 1.55916e+02 1.93771e-04 DD step 2804999 load imb.: force 2.7% Step Time Lambda 2805000 56100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04725e+03 1.20122e+04 2.77343e+01 5.92761e+01 -9.00659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35247e+04 -1.49692e+04 -1.23413e+05 3.11907e+04 -9.22228e+04 Temperature Pressure (bar) Constr. rmsd 3.05485e+02 -1.12640e+01 1.95485e-04 DD step 2809999 load imb.: force 1.0% Step Time Lambda 2810000 56200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00638e+03 1.19162e+04 1.90337e+01 5.18189e+01 -8.92364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38150e+04 -1.50262e+04 -1.23084e+05 3.07723e+04 -9.23120e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 -1.79145e+01 1.93843e-04 DD step 2814999 load imb.: force 3.9% Step Time Lambda 2815000 56300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05087e+03 1.19767e+04 1.45076e+01 7.07112e+01 -8.86314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44279e+04 -1.50946e+04 -1.23041e+05 3.01363e+04 -9.29048e+04 Temperature Pressure (bar) Constr. rmsd 2.95158e+02 7.26268e+01 1.98883e-04 DD step 2819999 load imb.: force 2.8% Step Time Lambda 2820000 56400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03274e+03 1.19036e+04 1.47227e+01 7.91678e+01 -8.87119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45488e+04 -1.50439e+04 -1.23274e+05 3.05381e+04 -9.27364e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 1.95242e+01 1.90525e-04 Writing checkpoint, step 2823575 at Fri Mar 6 20:34:23 2015 DD step 2824999 load imb.: force 3.1% Step Time Lambda 2825000 56500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99232e+03 1.18139e+04 2.24162e+01 4.88348e+01 -8.90686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34676e+04 -1.49775e+04 -1.22636e+05 3.02436e+04 -9.23926e+04 Temperature Pressure (bar) Constr. rmsd 2.96209e+02 -5.37871e+01 1.89635e-04 DD step 2829999 load imb.: force 2.0% Step Time Lambda 2830000 56600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90979e+03 1.18096e+04 1.95467e+01 5.36166e+01 -8.91650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36019e+04 -1.49918e+04 -1.22966e+05 3.05151e+04 -9.24511e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 8.35175e+00 2.04880e-04 DD step 2834999 load imb.: force 1.7% Step Time Lambda 2835000 56700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10397e+03 1.19151e+04 1.18986e+01 5.41395e+01 -8.92174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36798e+04 -1.50593e+04 -1.22871e+05 3.09689e+04 -9.19025e+04 Temperature Pressure (bar) Constr. rmsd 3.03312e+02 -3.00014e+00 2.07548e-04 DD step 2839999 load imb.: force 3.2% Step Time Lambda 2840000 56800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09998e+03 1.20487e+04 2.03364e+01 4.28872e+01 -8.90919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49212e+04 -1.51143e+04 -1.23916e+05 3.05761e+04 -9.33395e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 2.46074e+01 1.92399e-04 DD step 2844999 load imb.: force 2.5% Step Time Lambda 2845000 56900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14364e+03 1.17970e+04 1.99296e+01 7.02962e+01 -8.95356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39202e+04 -1.50031e+04 -1.23428e+05 3.02966e+04 -9.31314e+04 Temperature Pressure (bar) Constr. rmsd 2.96728e+02 -2.58511e+01 1.94951e-04 DD step 2849999 load imb.: force 2.0% Step Time Lambda 2850000 57000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09753e+03 1.19141e+04 2.36905e+01 5.33657e+01 -8.94392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43808e+04 -1.50859e+04 -1.23817e+05 3.02323e+04 -9.35850e+04 Temperature Pressure (bar) Constr. rmsd 2.96098e+02 1.29632e+02 2.00971e-04 DD step 2854999 load imb.: force 3.3% Step Time Lambda 2855000 57100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96672e+03 1.20536e+04 2.92976e+01 6.11973e+01 -8.93452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39346e+04 -1.49721e+04 -1.23141e+05 3.06303e+04 -9.25107e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -5.79335e+00 1.93323e-04 DD step 2859999 load imb.: force 1.7% Step Time Lambda 2860000 57200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99227e+03 1.20019e+04 1.48413e+01 5.35231e+01 -8.93286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44289e+04 -1.51256e+04 -1.23821e+05 3.11766e+04 -9.26441e+04 Temperature Pressure (bar) Constr. rmsd 3.05347e+02 4.22788e+01 2.05855e-04 DD step 2864999 load imb.: force 1.8% Step Time Lambda 2865000 57300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14750e+03 1.19750e+04 1.76373e+01 7.06715e+01 -8.88327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43045e+04 -1.52228e+04 -1.23149e+05 3.06286e+04 -9.25206e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -2.96444e+00 1.94026e-04 DD step 2869999 load imb.: force 1.9% Step Time Lambda 2870000 57400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15486e+03 1.18265e+04 9.63656e+00 5.64219e+01 -8.97571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41706e+04 -1.50978e+04 -1.23978e+05 3.03055e+04 -9.36726e+04 Temperature Pressure (bar) Constr. rmsd 2.96815e+02 -1.09139e+02 1.90456e-04 DD step 2874999 load imb.: force 2.9% Step Time Lambda 2875000 57500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92975e+03 1.17677e+04 1.48339e+01 6.08379e+01 -8.89904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39430e+04 -1.48351e+04 -1.22995e+05 3.05718e+04 -9.24235e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 -8.68171e+01 1.95068e-04 DD step 2879999 load imb.: force 3.2% Step Time Lambda 2880000 57600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21849e+03 1.19823e+04 3.03844e+01 5.06845e+01 -8.88793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39186e+04 -1.49984e+04 -1.22514e+05 3.05909e+04 -9.19235e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 1.17508e+02 1.99575e-04 DD step 2884999 load imb.: force 2.1% Step Time Lambda 2885000 57700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23283e+03 1.20136e+04 1.87577e+01 6.25174e+01 -8.95789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37514e+04 -1.50475e+04 -1.23050e+05 3.04431e+04 -9.26070e+04 Temperature Pressure (bar) Constr. rmsd 2.98163e+02 6.35458e+01 1.97783e-04 DD step 2889999 load imb.: force 2.7% Step Time Lambda 2890000 57800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99842e+03 1.18232e+04 1.11013e+01 6.04059e+01 -8.92092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40905e+04 -1.48746e+04 -1.23281e+05 3.06437e+04 -9.26375e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 4.48217e+01 2.07594e-04 DD step 2894999 load imb.: force 4.8% Step Time Lambda 2895000 57900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05093e+03 1.17342e+04 1.82841e+01 6.39379e+01 -8.91125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35871e+04 -1.49325e+04 -1.22765e+05 3.09534e+04 -9.18114e+04 Temperature Pressure (bar) Constr. rmsd 3.03161e+02 1.69677e+02 2.00798e-04 DD step 2899999 load imb.: force 3.4% Step Time Lambda 2900000 58000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14743e+03 1.17578e+04 1.90332e+01 6.39089e+01 -8.91115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41216e+04 -1.51072e+04 -1.23352e+05 3.04913e+04 -9.28608e+04 Temperature Pressure (bar) Constr. rmsd 2.98635e+02 -2.41522e+00 1.94563e-04 DD step 2904999 load imb.: force 1.3% Step Time Lambda 2905000 58100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07102e+03 1.17342e+04 1.99466e+01 7.10079e+01 -8.91244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35387e+04 -1.50786e+04 -1.22846e+05 3.01702e+04 -9.26754e+04 Temperature Pressure (bar) Constr. rmsd 2.95490e+02 1.32920e+01 1.92290e-04 DD step 2909999 load imb.: force 4.5% Step Time Lambda 2910000 58200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13353e+03 1.19248e+04 2.44378e+01 5.97497e+01 -8.94880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44835e+04 -1.51312e+04 -1.23960e+05 3.01018e+04 -9.38583e+04 Temperature Pressure (bar) Constr. rmsd 2.94821e+02 4.31576e+01 1.83891e-04 DD step 2914999 load imb.: force 1.7% Step Time Lambda 2915000 58300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91521e+03 1.17067e+04 1.86926e+01 4.38680e+01 -8.95415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33824e+04 -1.50339e+04 -1.23273e+05 3.05825e+04 -9.26908e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -1.91838e+01 1.97424e-04 DD step 2919999 load imb.: force 1.3% Step Time Lambda 2920000 58400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04933e+03 1.19590e+04 1.35031e+01 5.33677e+01 -8.90456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39981e+04 -1.50418e+04 -1.23010e+05 3.03473e+04 -9.26629e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 -5.06196e+01 1.82208e-04 DD step 2924999 load imb.: force 6.1% Step Time Lambda 2925000 58500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88381e+03 1.23296e+04 2.46060e+01 7.39247e+01 -8.87720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.52700e+04 -1.23322e+05 3.07961e+04 -9.25258e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 6.14875e+01 1.90772e-04 DD step 2929999 load imb.: force 4.2% Step Time Lambda 2930000 58600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17552e+03 1.16876e+04 1.49859e+01 8.31771e+01 -8.94035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37839e+04 -1.49765e+04 -1.23202e+05 3.05930e+04 -9.26095e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 6.03534e+01 2.02564e-04 DD step 2934999 load imb.: force 3.3% Step Time Lambda 2935000 58700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88402e+03 1.20460e+04 2.97042e+01 5.84968e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37680e+04 -1.50717e+04 -1.23203e+05 3.06545e+04 -9.25488e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 -2.13467e+01 1.91501e-04 DD step 2939999 load imb.: force 2.9% Step Time Lambda 2940000 58800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95231e+03 1.16939e+04 2.24243e+01 6.56368e+01 -8.96766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36350e+04 -1.49041e+04 -1.23481e+05 3.03755e+04 -9.31060e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 -1.72587e+02 1.85775e-04 DD step 2944999 load imb.: force 3.9% Step Time Lambda 2945000 58900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16420e+03 1.18732e+04 2.00230e+01 6.36777e+01 -8.90650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40759e+04 -1.50867e+04 -1.23107e+05 3.02338e+04 -9.28727e+04 Temperature Pressure (bar) Constr. rmsd 2.96113e+02 1.00273e+02 1.87632e-04 DD step 2949999 load imb.: force 3.6% Step Time Lambda 2950000 59000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87401e+03 1.19373e+04 1.16762e+01 4.41227e+01 -8.91573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35868e+04 -1.49447e+04 -1.22822e+05 3.03706e+04 -9.24511e+04 Temperature Pressure (bar) Constr. rmsd 2.97453e+02 4.83029e+00 1.98400e-04 DD step 2954999 load imb.: force 2.5% Step Time Lambda 2955000 59100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18265e+03 1.19656e+04 4.51538e+00 5.13599e+01 -8.90705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38287e+04 -1.51101e+04 -1.22805e+05 3.08838e+04 -9.19214e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 -1.15565e+01 2.01706e-04 DD step 2959999 load imb.: force 2.0% Step Time Lambda 2960000 59200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08336e+03 1.19121e+04 1.48200e+01 4.96734e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40152e+04 -1.50230e+04 -1.23234e+05 3.05218e+04 -9.27119e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 -1.78637e+00 1.85410e-04 DD step 2964999 load imb.: force 3.4% Step Time Lambda 2965000 59300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06348e+03 1.20244e+04 9.77211e+00 7.77396e+01 -8.89678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38564e+04 -1.50234e+04 -1.22672e+05 3.02134e+04 -9.24588e+04 Temperature Pressure (bar) Constr. rmsd 2.95913e+02 1.08114e+01 1.89684e-04 DD step 2969999 load imb.: force 2.6% Step Time Lambda 2970000 59400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24911e+03 1.18443e+04 6.81019e+00 4.25300e+01 -8.90331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44105e+04 -1.51806e+04 -1.23481e+05 3.05602e+04 -9.29212e+04 Temperature Pressure (bar) Constr. rmsd 2.99310e+02 -6.37118e+00 1.95039e-04 DD step 2974999 load imb.: force 3.0% Step Time Lambda 2975000 59500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10829e+03 1.18907e+04 1.44026e+01 7.16620e+01 -8.88267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.51706e+04 -1.22990e+05 3.08259e+04 -9.21641e+04 Temperature Pressure (bar) Constr. rmsd 3.01913e+02 -1.11889e+01 1.96753e-04 DD step 2979999 load imb.: force 2.5% Step Time Lambda 2980000 59600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09914e+03 1.18795e+04 1.91530e+01 6.46885e+01 -8.82829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44946e+04 -1.50933e+04 -1.22808e+05 3.04713e+04 -9.23369e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 2.11326e+01 2.21173e-04 DD step 2984999 load imb.: force 2.2% Step Time Lambda 2985000 59700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93100e+03 1.19817e+04 2.57642e+01 6.47114e+01 -8.96078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38403e+04 -1.50102e+04 -1.23455e+05 3.10903e+04 -9.23649e+04 Temperature Pressure (bar) Constr. rmsd 3.04502e+02 -2.04344e+01 2.03881e-04 DD step 2989999 load imb.: force 2.2% Step Time Lambda 2990000 59800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18548e+03 1.17479e+04 1.71209e+01 4.50093e+01 -8.95096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35510e+04 -1.49187e+04 -1.22984e+05 3.04300e+04 -9.25538e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 6.72870e+01 2.00522e-04 DD step 2994999 load imb.: force 2.1% Step Time Lambda 2995000 59900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00547e+03 1.18799e+04 2.15840e+01 5.12461e+01 -8.91414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36888e+04 -1.48421e+04 -1.22714e+05 3.04791e+04 -9.22350e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 9.97567e+01 1.90320e-04 DD step 2999999 load imb.: force 3.1% Step Time Lambda 3000000 60000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04911e+03 1.18489e+04 1.40908e+01 7.19409e+01 -8.88098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42543e+04 -1.49453e+04 -1.23025e+05 3.06198e+04 -9.24056e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 4.91090e+01 1.93883e-04 DD step 3004999 load imb.: force 3.3% Step Time Lambda 3005000 60100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18805e+03 1.17762e+04 4.03429e+01 6.43407e+01 -8.99493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41159e+04 -1.50452e+04 -1.24041e+05 3.06335e+04 -9.34079e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 3.54137e+01 1.98884e-04 DD step 3009999 load imb.: force 1.5% Step Time Lambda 3010000 60200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04071e+03 1.18605e+04 2.44245e+01 5.79985e+01 -8.94073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38367e+04 -1.50588e+04 -1.23319e+05 3.09734e+04 -9.23457e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 3.73337e+01 1.97063e-04 DD step 3014999 load imb.: force 1.3% Step Time Lambda 3015000 60300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04815e+03 1.18204e+04 2.55094e+01 5.16185e+01 -8.93962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31742e+04 -1.49169e+04 -1.22542e+05 3.08688e+04 -9.16728e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 9.86829e+00 2.04118e-04 DD step 3019999 load imb.: force 3.6% Step Time Lambda 3020000 60400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99691e+03 1.17965e+04 1.27815e+01 6.80944e+01 -8.89726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34522e+04 -1.49211e+04 -1.22472e+05 3.03391e+04 -9.21325e+04 Temperature Pressure (bar) Constr. rmsd 2.97144e+02 -3.75651e+00 2.04237e-04 Writing checkpoint, step 3023280 at Fri Mar 6 20:49:23 2015 DD step 3024999 load imb.: force 0.7% Step Time Lambda 3025000 60500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97479e+03 1.20877e+04 1.91298e+01 5.42289e+01 -8.85962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.50869e+04 -1.23276e+05 3.04470e+04 -9.28290e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 -8.41308e+01 1.88212e-04 DD step 3029999 load imb.: force 2.7% Step Time Lambda 3030000 60600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99454e+03 1.19891e+04 9.56247e+00 3.85928e+01 -8.92458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39714e+04 -1.51253e+04 -1.23311e+05 3.06651e+04 -9.26455e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 -1.61360e+01 1.96702e-04 DD step 3034999 load imb.: force 3.4% Step Time Lambda 3035000 60700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08037e+03 1.19109e+04 1.17112e+01 4.37117e+01 -8.92169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44695e+04 -1.51321e+04 -1.23772e+05 3.05608e+04 -9.32111e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 1.56098e+01 2.01679e-04 DD step 3039999 load imb.: force 2.4% Step Time Lambda 3040000 60800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11448e+03 1.18398e+04 2.52120e+01 5.66058e+01 -8.90014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39736e+04 -1.50289e+04 -1.22968e+05 3.07839e+04 -9.21839e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 8.71994e+01 2.04453e-04 DD step 3044999 load imb.: force 2.1% Step Time Lambda 3045000 60900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90138e+03 1.19888e+04 1.70283e+01 5.41275e+01 -8.90695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41126e+04 -1.49173e+04 -1.23138e+05 3.09567e+04 -9.21814e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 7.29013e+01 1.93552e-04 DD step 3049999 load imb.: force 2.1% Step Time Lambda 3050000 61000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14713e+03 1.18143e+04 1.27637e+01 4.26519e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40863e+04 -1.50162e+04 -1.23369e+05 3.10179e+04 -9.23511e+04 Temperature Pressure (bar) Constr. rmsd 3.03793e+02 3.90354e+01 2.10191e-04 DD step 3054999 load imb.: force 3.8% Step Time Lambda 3055000 61100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96071e+03 1.20565e+04 2.32028e+01 3.58348e+01 -8.88691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42110e+04 -1.49519e+04 -1.22956e+05 3.04529e+04 -9.25029e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -1.39810e+01 1.91764e-04 DD step 3059999 load imb.: force 3.4% Step Time Lambda 3060000 61200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07338e+03 1.17453e+04 3.21272e+01 7.02053e+01 -8.96417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35645e+04 -1.49821e+04 -1.23267e+05 3.05457e+04 -9.27215e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 -2.07630e+01 1.86930e-04 DD step 3064999 load imb.: force 1.8% Step Time Lambda 3065000 61300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10117e+03 1.21186e+04 2.60589e+01 5.56535e+01 -8.90887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39944e+04 -1.50652e+04 -1.22847e+05 3.11543e+04 -9.16926e+04 Temperature Pressure (bar) Constr. rmsd 3.05129e+02 7.04478e+01 2.11001e-04 DD step 3069999 load imb.: force 2.3% Step Time Lambda 3070000 61400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92817e+03 1.19373e+04 7.82172e+00 5.69727e+01 -8.93643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35081e+04 -1.49688e+04 -1.22911e+05 3.05318e+04 -9.23790e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -5.39634e+01 1.85444e-04 DD step 3074999 load imb.: force 1.4% Step Time Lambda 3075000 61500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10143e+03 1.17266e+04 1.89703e+01 4.10562e+01 -8.92750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33275e+04 -1.48736e+04 -1.22588e+05 3.09102e+04 -9.16777e+04 Temperature Pressure (bar) Constr. rmsd 3.02738e+02 -6.05365e+01 1.94352e-04 DD step 3079999 load imb.: force 2.3% Step Time Lambda 3080000 61600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05171e+03 1.19972e+04 1.63116e+01 6.59836e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37226e+04 -1.51032e+04 -1.22934e+05 3.10794e+04 -9.18548e+04 Temperature Pressure (bar) Constr. rmsd 3.04395e+02 -6.90106e+01 2.08368e-04 DD step 3084999 load imb.: force 2.1% Step Time Lambda 3085000 61700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04124e+03 1.20151e+04 2.29972e+01 6.67517e+01 -8.96571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33984e+04 -1.50355e+04 -1.22945e+05 3.05096e+04 -9.24353e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 -8.10585e+01 1.99131e-04 DD step 3089999 load imb.: force 2.3% Step Time Lambda 3090000 61800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15693e+03 1.18801e+04 1.88183e+01 5.26531e+01 -8.92412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.50507e+04 -1.23233e+05 3.10266e+04 -9.22063e+04 Temperature Pressure (bar) Constr. rmsd 3.03877e+02 -3.68728e+01 2.04664e-04 DD step 3094999 load imb.: force 2.7% Step Time Lambda 3095000 61900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99130e+03 1.18839e+04 2.05363e+01 7.43467e+01 -8.93437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42753e+04 -1.51575e+04 -1.23806e+05 3.05490e+04 -9.32573e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 7.16202e+00 2.00895e-04 DD step 3099999 load imb.: force 2.2% Step Time Lambda 3100000 62000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02427e+03 1.19449e+04 1.37802e+01 5.87269e+01 -8.95143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42293e+04 -1.50555e+04 -1.23757e+05 3.06329e+04 -9.31246e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 5.11023e+01 2.06309e-04 DD step 3104999 load imb.: force 1.6% Step Time Lambda 3105000 62100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94551e+03 1.19565e+04 2.95704e+01 3.89946e+01 -8.94110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.50335e+04 -1.23899e+05 3.04280e+04 -9.34705e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 -1.38720e+01 2.02127e-04 DD step 3109999 load imb.: force 4.7% Step Time Lambda 3110000 62200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14088e+03 1.17396e+04 1.59815e+01 4.85337e+01 -8.94264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34948e+04 -1.48703e+04 -1.22846e+05 3.10707e+04 -9.17758e+04 Temperature Pressure (bar) Constr. rmsd 3.04310e+02 1.09403e+02 1.95849e-04 DD step 3114999 load imb.: force 1.2% Step Time Lambda 3115000 62300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99731e+03 1.18839e+04 2.25364e+01 6.10111e+01 -8.88909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38968e+04 -1.49672e+04 -1.22790e+05 3.06929e+04 -9.20974e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 -5.49812e+01 1.94946e-04 DD step 3119999 load imb.: force 1.2% Step Time Lambda 3120000 62400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04592e+03 1.19555e+04 1.72302e+01 7.38166e+01 -8.98369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33173e+04 -1.50463e+04 -1.23108e+05 3.06041e+04 -9.25038e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 -1.56566e+02 1.94796e-04 DD step 3124999 load imb.: force 2.0% Step Time Lambda 3125000 62500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13871e+03 1.20720e+04 1.66025e+01 4.89958e+01 -8.93011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42677e+04 -1.52283e+04 -1.23521e+05 3.03386e+04 -9.31822e+04 Temperature Pressure (bar) Constr. rmsd 2.97140e+02 1.40074e+01 1.88790e-04 DD step 3129999 load imb.: force 2.8% Step Time Lambda 3130000 62600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11000e+03 1.18860e+04 1.00960e+01 7.57640e+01 -8.91448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39894e+04 -1.50048e+04 -1.23057e+05 3.04722e+04 -9.25849e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 6.76303e+00 1.90915e-04 DD step 3134999 load imb.: force 2.2% Step Time Lambda 3135000 62700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97608e+03 1.18474e+04 1.18613e+01 4.64962e+01 -8.85327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37244e+04 -1.51166e+04 -1.22492e+05 3.04626e+04 -9.20292e+04 Temperature Pressure (bar) Constr. rmsd 2.98354e+02 1.38426e+01 1.96437e-04 DD step 3139999 load imb.: force 2.3% Step Time Lambda 3140000 62800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91526e+03 1.20118e+04 1.11378e+01 5.90698e+01 -8.89505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41290e+04 -1.50760e+04 -1.23158e+05 3.08074e+04 -9.23508e+04 Temperature Pressure (bar) Constr. rmsd 3.01731e+02 3.08258e+01 1.98775e-04 DD step 3144999 load imb.: force 1.9% Step Time Lambda 3145000 62900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19900e+03 1.16874e+04 1.35279e+01 7.40509e+01 -8.92129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37514e+04 -1.50022e+04 -1.22993e+05 3.07786e+04 -9.22140e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 -2.22149e+01 1.95608e-04 DD step 3149999 load imb.: force 1.7% Step Time Lambda 3150000 63000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98107e+03 1.17631e+04 1.99611e+01 5.35684e+01 -8.87302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40230e+04 -1.49674e+04 -1.22903e+05 3.08928e+04 -9.20101e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 -8.83125e-01 1.98104e-04 DD step 3154999 load imb.: force 1.3% Step Time Lambda 3155000 63100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77932e+03 1.17922e+04 1.63863e+01 5.87233e+01 -8.93772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34742e+04 -1.48622e+04 -1.23067e+05 3.07792e+04 -9.22877e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 -6.86405e+01 1.98353e-04 DD step 3159999 load imb.: force 2.8% Step Time Lambda 3160000 63200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83799e+03 1.19546e+04 1.54820e+01 5.48589e+01 -8.85532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39706e+04 -1.48517e+04 -1.22513e+05 3.06841e+04 -9.18285e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 2.78165e+01 1.98623e-04 DD step 3164999 load imb.: force 2.6% Step Time Lambda 3165000 63300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08785e+03 1.18675e+04 1.14461e+01 6.82850e+01 -8.87722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36894e+04 -1.49476e+04 -1.22374e+05 3.03935e+04 -9.19806e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 3.22434e+01 2.02095e-04 DD step 3169999 load imb.: force 1.5% Step Time Lambda 3170000 63400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00290e+03 1.19056e+04 1.10900e+01 6.74070e+01 -8.92477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36800e+04 -1.48405e+04 -1.22781e+05 3.06805e+04 -9.21007e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 -6.24140e+01 2.05631e-04 DD step 3174999 load imb.: force 2.5% Step Time Lambda 3175000 63500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94605e+03 1.16111e+04 3.18169e+01 7.46404e+01 -8.92890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37571e+04 -1.49982e+04 -1.23381e+05 3.10953e+04 -9.22853e+04 Temperature Pressure (bar) Constr. rmsd 3.04551e+02 5.06202e+01 2.01860e-04 DD step 3179999 load imb.: force 3.9% Step Time Lambda 3180000 63600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91523e+03 1.18972e+04 1.10418e+01 5.98184e+01 -8.85163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40249e+04 -1.50202e+04 -1.22678e+05 3.08052e+04 -9.18728e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 1.72478e+01 2.00915e-04 DD step 3184999 load imb.: force 3.8% Step Time Lambda 3185000 63700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03893e+03 1.21208e+04 1.95352e+01 6.18265e+01 -8.93182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37029e+04 -1.50144e+04 -1.22794e+05 3.05092e+04 -9.22852e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 -3.98497e+01 1.93046e-04 DD step 3189999 load imb.: force 3.4% Step Time Lambda 3190000 63800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96112e+03 1.19689e+04 1.61543e+01 5.03234e+01 -8.88120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35081e+04 -1.49517e+04 -1.22275e+05 3.10961e+04 -9.11792e+04 Temperature Pressure (bar) Constr. rmsd 3.04559e+02 -3.96617e+01 1.91029e-04 DD step 3194999 load imb.: force 2.2% Step Time Lambda 3195000 63900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96981e+03 1.18843e+04 1.43930e+01 6.92107e+01 -8.92127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38685e+04 -1.49626e+04 -1.23106e+05 3.04316e+04 -9.26747e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 2.99842e+01 1.87496e-04 DD step 3199999 load imb.: force 2.0% Step Time Lambda 3200000 64000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94672e+03 1.20573e+04 1.81824e+01 6.62194e+01 -8.89903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43819e+04 -1.50783e+04 -1.23362e+05 3.04082e+04 -9.29537e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 2.26337e+01 1.95238e-04 DD step 3204999 load imb.: force 2.8% Step Time Lambda 3205000 64100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10849e+03 1.19835e+04 2.26582e+01 5.13669e+01 -8.90984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40248e+04 -1.47765e+04 -1.22734e+05 3.04355e+04 -9.22982e+04 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 -2.31854e+01 1.84748e-04 DD step 3209999 load imb.: force 4.5% Step Time Lambda 3210000 64200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82166e+03 1.20307e+04 1.38564e+01 4.88466e+01 -8.92700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43854e+04 -1.49921e+04 -1.23732e+05 3.00520e+04 -9.36805e+04 Temperature Pressure (bar) Constr. rmsd 2.94332e+02 -2.63998e+01 1.89787e-04 DD step 3214999 load imb.: force 3.1% Step Time Lambda 3215000 64300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08612e+03 1.18765e+04 1.62520e+01 6.29360e+01 -8.96559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40853e+04 -1.50428e+04 -1.23742e+05 3.09174e+04 -9.28247e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 -1.21545e+01 2.12316e-04 DD step 3219999 load imb.: force 1.3% Step Time Lambda 3220000 64400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04551e+03 1.20862e+04 2.17047e+01 8.05592e+01 -8.94185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38239e+04 -1.49810e+04 -1.22989e+05 3.10555e+04 -9.19340e+04 Temperature Pressure (bar) Constr. rmsd 3.04161e+02 -1.40088e+02 1.97441e-04 Writing checkpoint, step 3222840 at Fri Mar 6 21:04:23 2015 DD step 3224999 load imb.: force 1.8% Step Time Lambda 3225000 64500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11240e+03 1.21304e+04 1.70154e+01 7.16003e+01 -8.89743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42288e+04 -1.51165e+04 -1.22988e+05 3.09671e+04 -9.20211e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 -9.22647e+01 2.03490e-04 DD step 3229999 load imb.: force 3.1% Step Time Lambda 3230000 64600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06324e+03 1.19172e+04 1.04854e+01 8.52907e+01 -8.89029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39038e+04 -1.49948e+04 -1.22725e+05 3.10247e+04 -9.17005e+04 Temperature Pressure (bar) Constr. rmsd 3.03859e+02 2.75427e+01 2.10268e-04 DD step 3234999 load imb.: force 2.9% Step Time Lambda 3235000 64700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14169e+03 1.21931e+04 2.08917e+01 6.89176e+01 -8.92726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47164e+04 -1.52423e+04 -1.23807e+05 3.07966e+04 -9.30101e+04 Temperature Pressure (bar) Constr. rmsd 3.01625e+02 3.59689e+01 1.96234e-04 DD step 3239999 load imb.: force 2.7% Step Time Lambda 3240000 64800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10036e+03 1.20773e+04 2.01371e+01 6.02762e+01 -8.95919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40085e+04 -1.50007e+04 -1.23343e+05 3.02148e+04 -9.31283e+04 Temperature Pressure (bar) Constr. rmsd 2.95927e+02 -5.66414e+01 1.90870e-04 DD step 3244999 load imb.: force 2.4% Step Time Lambda 3245000 64900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18184e+03 1.19677e+04 1.46134e+01 5.89662e+01 -8.92412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33377e+04 -1.49711e+04 -1.22327e+05 3.04831e+04 -9.18438e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 -5.17685e+01 1.93063e-04 DD step 3249999 load imb.: force 2.5% Step Time Lambda 3250000 65000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05591e+03 1.18676e+04 1.39566e+01 7.11485e+01 -8.91164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36585e+04 -1.48515e+04 -1.22618e+05 3.08876e+04 -9.17302e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 -3.76305e+01 1.95287e-04 DD step 3254999 load imb.: force 3.2% Step Time Lambda 3255000 65100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85379e+03 1.20485e+04 1.43570e+01 2.95812e+01 -8.89190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37321e+04 -1.49764e+04 -1.22681e+05 3.02418e+04 -9.24395e+04 Temperature Pressure (bar) Constr. rmsd 2.96191e+02 4.67318e-01 1.89907e-04 DD step 3259999 load imb.: force 1.8% Step Time Lambda 3260000 65200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22125e+03 1.19638e+04 2.31438e+01 6.27887e+01 -8.97125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40193e+04 -1.51075e+04 -1.23568e+05 3.10172e+04 -9.25511e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 -7.00356e+01 1.95347e-04 DD step 3264999 load imb.: force 2.0% Step Time Lambda 3265000 65300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15597e+03 1.21714e+04 1.84314e+01 4.75868e+01 -8.91102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43372e+04 -1.51253e+04 -1.23179e+05 3.03837e+04 -9.27956e+04 Temperature Pressure (bar) Constr. rmsd 2.97582e+02 2.51706e+01 1.91313e-04 DD step 3269999 load imb.: force 2.0% Step Time Lambda 3270000 65400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01550e+03 1.18122e+04 1.22021e+01 7.08212e+01 -8.88194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40226e+04 -1.49190e+04 -1.22850e+05 3.07104e+04 -9.21400e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 3.88218e+01 1.95766e-04 DD step 3274999 load imb.: force 4.2% Step Time Lambda 3275000 65500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97547e+03 1.20367e+04 1.14596e+01 5.31184e+01 -8.87320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40136e+04 -1.50379e+04 -1.22707e+05 3.11831e+04 -9.15237e+04 Temperature Pressure (bar) Constr. rmsd 3.05410e+02 -2.17689e+01 2.00568e-04 DD step 3279999 load imb.: force 2.7% Step Time Lambda 3280000 65600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36675e+03 1.18990e+04 8.28203e+00 4.43883e+01 -8.94783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39019e+04 -1.49553e+04 -1.23017e+05 3.06050e+04 -9.24121e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 2.28692e+01 2.02286e-04 DD step 3284999 load imb.: force 1.6% Step Time Lambda 3285000 65700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26086e+03 1.19415e+04 1.84518e+01 8.76019e+01 -8.91724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42203e+04 -1.51118e+04 -1.23196e+05 3.06775e+04 -9.25186e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 1.19609e+02 1.84757e-04 DD step 3289999 load imb.: force 3.1% Step Time Lambda 3290000 65800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09238e+03 1.19144e+04 1.71355e+01 5.82115e+01 -8.92284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37646e+04 -1.50347e+04 -1.22945e+05 3.13335e+04 -9.16120e+04 Temperature Pressure (bar) Constr. rmsd 3.06883e+02 -6.38521e+00 2.05614e-04 DD step 3294999 load imb.: force 1.7% Step Time Lambda 3295000 65900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03856e+03 1.16991e+04 1.50327e+01 6.21064e+01 -8.89492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37687e+04 -1.49186e+04 -1.22822e+05 3.10199e+04 -9.18017e+04 Temperature Pressure (bar) Constr. rmsd 3.03813e+02 2.57060e+01 1.96266e-04 DD step 3299999 load imb.: force 2.1% Step Time Lambda 3300000 66000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10543e+03 1.16659e+04 1.64078e+01 4.84307e+01 -8.92124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33958e+04 -1.47771e+04 -1.22549e+05 3.10450e+04 -9.15042e+04 Temperature Pressure (bar) Constr. rmsd 3.04058e+02 -3.09291e+01 1.93400e-04 DD step 3304999 load imb.: force 3.2% Step Time Lambda 3305000 66100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96473e+03 1.18503e+04 2.18595e+01 6.15413e+01 -8.91930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43369e+04 -1.51649e+04 -1.23796e+05 3.06027e+04 -9.31937e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 -3.35587e+01 2.02160e-04 DD step 3309999 load imb.: force 3.2% Step Time Lambda 3310000 66200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10589e+03 1.17725e+04 3.16077e+01 4.61373e+01 -8.98875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39237e+04 -1.50699e+04 -1.23925e+05 3.13691e+04 -9.25559e+04 Temperature Pressure (bar) Constr. rmsd 3.07233e+02 -6.31309e+01 1.99438e-04 DD step 3314999 load imb.: force 0.9% Step Time Lambda 3315000 66300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90450e+03 1.18483e+04 2.24692e+01 6.00882e+01 -8.93223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38582e+04 -1.49312e+04 -1.23276e+05 3.08157e+04 -9.24606e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 -8.53215e+00 1.93156e-04 DD step 3319999 load imb.: force 4.3% Step Time Lambda 3320000 66400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03609e+03 1.20454e+04 2.64104e+01 7.82564e+01 -8.91075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46612e+04 -1.52555e+04 -1.23838e+05 3.09654e+04 -9.28728e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 -2.67641e+01 2.01987e-04 DD step 3324999 load imb.: force 3.3% Step Time Lambda 3325000 66500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26748e+03 1.21726e+04 1.90221e+01 5.23941e+01 -8.92597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43309e+04 -1.53524e+04 -1.23431e+05 3.04686e+04 -9.29629e+04 Temperature Pressure (bar) Constr. rmsd 2.98412e+02 -6.21716e+01 2.01747e-04 DD step 3329999 load imb.: force 2.3% Step Time Lambda 3330000 66600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14141e+03 1.18661e+04 1.02830e+01 5.22593e+01 -8.91818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.51455e+04 -1.23703e+05 3.07456e+04 -9.29577e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 2.66053e+01 2.08850e-04 DD step 3334999 load imb.: force 2.7% Step Time Lambda 3335000 66700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07866e+03 1.20361e+04 3.43235e+01 6.08832e+01 -8.90543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45728e+04 -1.51098e+04 -1.23527e+05 3.08266e+04 -9.27002e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 -7.68848e+00 2.04655e-04 DD step 3339999 load imb.: force 1.8% Step Time Lambda 3340000 66800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91852e+03 1.20707e+04 1.15099e+01 5.14866e+01 -8.89848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40858e+04 -1.48700e+04 -1.22888e+05 3.03558e+04 -9.25325e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 6.25417e+01 1.84631e-04 DD step 3344999 load imb.: force 3.9% Step Time Lambda 3345000 66900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84377e+03 1.17067e+04 2.89222e+01 5.13581e+01 -8.88956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43224e+04 -1.49728e+04 -1.23560e+05 3.07225e+04 -9.28376e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 9.78642e+01 1.99031e-04 DD step 3349999 load imb.: force 3.4% Step Time Lambda 3350000 67000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04616e+03 1.19535e+04 3.00139e+01 7.40701e+01 -8.90526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34007e+04 -1.49405e+04 -1.22290e+05 3.07155e+04 -9.15745e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -4.76563e+01 1.94167e-04 DD step 3354999 load imb.: force 3.1% Step Time Lambda 3355000 67100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03775e+03 1.21138e+04 2.28053e+01 6.27245e+01 -8.93096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45081e+04 -1.50179e+04 -1.23598e+05 3.07636e+04 -9.28349e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 -5.39613e+01 2.00185e-04 DD step 3359999 load imb.: force 2.4% Step Time Lambda 3360000 67200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03548e+03 1.19566e+04 1.35740e+01 4.37118e+01 -8.95231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38650e+04 -1.50218e+04 -1.23360e+05 3.02325e+04 -9.31280e+04 Temperature Pressure (bar) Constr. rmsd 2.96100e+02 -1.77381e+01 1.92368e-04 DD step 3364999 load imb.: force 2.6% Step Time Lambda 3365000 67300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87686e+03 1.21075e+04 8.81846e+00 6.38572e+01 -8.90408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37550e+04 -1.50771e+04 -1.22816e+05 3.02359e+04 -9.25800e+04 Temperature Pressure (bar) Constr. rmsd 2.96133e+02 6.06302e+00 1.96125e-04 DD step 3369999 load imb.: force 2.8% Step Time Lambda 3370000 67400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02784e+03 1.18671e+04 2.23258e+01 5.69720e+01 -8.89913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39883e+04 -1.50173e+04 -1.23023e+05 3.08306e+04 -9.21920e+04 Temperature Pressure (bar) Constr. rmsd 3.01959e+02 6.01890e+01 2.03398e-04 DD step 3374999 load imb.: force 2.0% Step Time Lambda 3375000 67500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92315e+03 1.19411e+04 1.45250e+01 7.45549e+01 -8.86653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38763e+04 -1.49664e+04 -1.22555e+05 3.09382e+04 -9.16166e+04 Temperature Pressure (bar) Constr. rmsd 3.03012e+02 3.12493e+01 2.12749e-04 DD step 3379999 load imb.: force 2.1% Step Time Lambda 3380000 67600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04584e+03 1.22277e+04 9.51162e+00 6.44485e+01 -8.96393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44045e+04 -1.51961e+04 -1.23892e+05 3.07470e+04 -9.31454e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 2.09960e+01 1.98354e-04 DD step 3384999 load imb.: force 3.4% Step Time Lambda 3385000 67700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87966e+03 1.19596e+04 1.21836e+01 6.10703e+01 -8.92512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33208e+04 -1.49576e+04 -1.22617e+05 3.07537e+04 -9.18634e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -5.04266e+01 2.01183e-04 DD step 3389999 load imb.: force 1.7% Step Time Lambda 3390000 67800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00851e+03 1.20567e+04 2.24023e+01 4.88158e+01 -8.88721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.50825e+04 -1.23026e+05 3.04413e+04 -9.25842e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 2.70314e+01 1.98024e-04 DD step 3394999 load imb.: force 2.5% Step Time Lambda 3395000 67900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94699e+03 1.19227e+04 5.08853e+00 7.57820e+01 -8.87491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38881e+04 -1.49391e+04 -1.22626e+05 3.11552e+04 -9.14706e+04 Temperature Pressure (bar) Constr. rmsd 3.05137e+02 -1.32430e+02 2.07332e-04 DD step 3399999 load imb.: force 3.3% Step Time Lambda 3400000 68000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98606e+03 1.15708e+04 2.41464e+01 6.28119e+01 -8.91067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34054e+04 -1.48420e+04 -1.22710e+05 3.10084e+04 -9.17019e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 2.35701e+01 1.99835e-04 DD step 3404999 load imb.: force 1.6% Step Time Lambda 3405000 68100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13757e+03 1.20711e+04 1.33096e+01 6.36452e+01 -8.89267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43728e+04 -1.51707e+04 -1.23185e+05 3.05886e+04 -9.25959e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 1.98303e+01 2.13004e-04 DD step 3409999 load imb.: force 2.2% Step Time Lambda 3410000 68200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05583e+03 1.19505e+04 1.34416e+01 7.00191e+01 -8.94194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42094e+04 -1.50708e+04 -1.23610e+05 3.03420e+04 -9.32677e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 -9.34544e+00 1.90500e-04 DD step 3414999 load imb.: force 5.2% Step Time Lambda 3415000 68300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18160e+03 1.17581e+04 1.97488e+01 5.31694e+01 -8.90068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36709e+04 -1.50365e+04 -1.22702e+05 3.05493e+04 -9.21523e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -5.16952e+00 2.00283e-04 DD step 3419999 load imb.: force 4.0% Step Time Lambda 3420000 68400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93125e+03 1.20471e+04 1.42445e+01 4.91396e+01 -8.96935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44936e+04 -1.50874e+04 -1.24233e+05 3.07646e+04 -9.34681e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 5.18414e+01 2.07311e-04 Writing checkpoint, step 3422460 at Fri Mar 6 21:19:23 2015 DD step 3424999 load imb.: force 2.6% Step Time Lambda 3425000 68500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98239e+03 1.15921e+04 1.34949e+01 5.74056e+01 -8.89895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34766e+04 -1.49370e+04 -1.22758e+05 3.03091e+04 -9.24486e+04 Temperature Pressure (bar) Constr. rmsd 2.96851e+02 2.50133e+01 1.91998e-04 DD step 3429999 load imb.: force 0.9% Step Time Lambda 3430000 68600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90649e+03 1.20027e+04 5.00721e+00 8.30780e+01 -8.90230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41093e+04 -1.49708e+04 -1.23106e+05 3.10719e+04 -9.20339e+04 Temperature Pressure (bar) Constr. rmsd 3.04322e+02 6.34151e+01 1.99802e-04 DD step 3434999 load imb.: force 2.0% Step Time Lambda 3435000 68700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01120e+03 1.19410e+04 1.43407e+01 6.43796e+01 -8.91501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.50103e+04 -1.23233e+05 3.09094e+04 -9.23232e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 1.91159e+01 1.98576e-04 DD step 3439999 load imb.: force 2.9% Step Time Lambda 3440000 68800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16449e+03 1.19266e+04 8.73303e+00 5.92071e+01 -8.93760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41001e+04 -1.50397e+04 -1.23357e+05 3.04148e+04 -9.29420e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 1.44138e+01 1.81938e-04 DD step 3444999 load imb.: force 2.1% Step Time Lambda 3445000 68900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00071e+03 1.21036e+04 1.27942e+01 6.30534e+01 -8.87147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45031e+04 -1.50025e+04 -1.23040e+05 3.06414e+04 -9.23987e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 4.15879e+01 1.92384e-04 DD step 3449999 load imb.: force 2.8% Step Time Lambda 3450000 69000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01779e+03 1.16613e+04 1.92859e+01 5.25168e+01 -8.93582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38105e+04 -1.49669e+04 -1.23385e+05 3.06969e+04 -9.26877e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 3.25836e+01 2.11101e-04 DD step 3454999 load imb.: force 1.7% Step Time Lambda 3455000 69100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92804e+03 1.19118e+04 1.60843e+01 5.85888e+01 -8.93092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40755e+04 -1.49338e+04 -1.23404e+05 3.08217e+04 -9.25824e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 2.11988e+01 1.91419e-04 DD step 3459999 load imb.: force 2.3% Step Time Lambda 3460000 69200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94441e+03 1.18813e+04 2.24242e+01 3.50926e+01 -8.95108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33162e+04 -1.49789e+04 -1.22923e+05 3.07890e+04 -9.21336e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -5.34886e+01 2.12033e-04 DD step 3464999 load imb.: force 1.6% Step Time Lambda 3465000 69300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08215e+03 1.20470e+04 1.81864e+01 5.07769e+01 -8.92998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37840e+04 -1.52032e+04 -1.23089e+05 3.08691e+04 -9.22198e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 1.88610e+01 2.17111e-04 DD step 3469999 load imb.: force 2.6% Step Time Lambda 3470000 69400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10105e+03 1.16509e+04 9.87657e+00 6.21370e+01 -8.92151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29223e+04 -1.49000e+04 -1.22213e+05 3.03978e+04 -9.18155e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 -5.59589e+01 2.00520e-04 DD step 3474999 load imb.: force 3.4% Step Time Lambda 3475000 69500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09536e+03 1.18321e+04 2.41719e+01 5.47246e+01 -8.91861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38397e+04 -1.50571e+04 -1.23077e+05 3.07749e+04 -9.23018e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 -6.87444e+01 1.93474e-04 DD step 3479999 load imb.: force 1.3% Step Time Lambda 3480000 69600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06075e+03 1.20831e+04 9.68445e+00 5.31133e+01 -8.91949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37944e+04 -1.49670e+04 -1.22750e+05 3.04043e+04 -9.23454e+04 Temperature Pressure (bar) Constr. rmsd 2.97783e+02 -1.59965e+01 1.94666e-04 DD step 3484999 load imb.: force 2.6% Step Time Lambda 3485000 69700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08475e+03 1.21131e+04 2.16174e+01 4.88903e+01 -8.91667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40491e+04 -1.53239e+04 -1.23271e+05 3.02110e+04 -9.30603e+04 Temperature Pressure (bar) Constr. rmsd 2.95889e+02 2.72586e+01 1.89283e-04 DD step 3489999 load imb.: force 1.4% Step Time Lambda 3490000 69800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10864e+03 1.20110e+04 2.72602e+01 5.59354e+01 -8.89781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44003e+04 -1.50562e+04 -1.23232e+05 3.04384e+04 -9.27935e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 5.73061e+01 1.95289e-04 DD step 3494999 load imb.: force 1.4% Step Time Lambda 3495000 69900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90766e+03 1.20823e+04 1.08442e+01 5.67657e+01 -8.94559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45699e+04 -1.50604e+04 -1.24029e+05 3.05821e+04 -9.34465e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 2.03808e+01 1.94745e-04 DD step 3499999 load imb.: force 1.5% Step Time Lambda 3500000 70000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95910e+03 1.17215e+04 1.02169e+01 5.05571e+01 -8.86222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38280e+04 -1.50242e+04 -1.22733e+05 3.09530e+04 -9.17800e+04 Temperature Pressure (bar) Constr. rmsd 3.03157e+02 -1.27998e+00 1.97510e-04 DD step 3504999 load imb.: force 2.2% Step Time Lambda 3505000 70100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11211e+03 1.17997e+04 1.04471e+01 6.09018e+01 -8.86640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.49717e+04 -1.22621e+05 3.08188e+04 -9.18020e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -4.69613e+00 1.91381e-04 DD step 3509999 load imb.: force 1.8% Step Time Lambda 3510000 70200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19189e+03 1.18743e+04 1.45569e+01 5.89819e+01 -8.99364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40953e+04 -1.51020e+04 -1.23994e+05 3.03544e+04 -9.36395e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 -8.17146e+01 1.93557e-04 DD step 3514999 load imb.: force 3.1% Step Time Lambda 3515000 70300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98549e+03 1.18460e+04 9.24007e+00 6.33361e+01 -8.92279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39891e+04 -1.50372e+04 -1.23350e+05 3.02444e+04 -9.31057e+04 Temperature Pressure (bar) Constr. rmsd 2.96217e+02 -3.87829e+00 1.83427e-04 DD step 3519999 load imb.: force 2.9% Step Time Lambda 3520000 70400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08981e+03 1.18952e+04 1.93250e+01 4.99479e+01 -8.92808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39165e+04 -1.50498e+04 -1.23193e+05 3.05591e+04 -9.26338e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -3.48249e-01 1.87767e-04 DD step 3524999 load imb.: force 2.8% Step Time Lambda 3525000 70500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11777e+03 1.20218e+04 1.02454e+01 6.14724e+01 -8.91004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40225e+04 -1.50005e+04 -1.22912e+05 3.10278e+04 -9.18843e+04 Temperature Pressure (bar) Constr. rmsd 3.03890e+02 7.47552e+00 1.88723e-04 DD step 3529999 load imb.: force 2.4% Step Time Lambda 3530000 70600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01952e+03 1.18842e+04 3.17033e+01 5.69329e+01 -8.94018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34600e+04 -1.50220e+04 -1.22891e+05 3.10355e+04 -9.18559e+04 Temperature Pressure (bar) Constr. rmsd 3.03965e+02 -1.44456e+01 1.98225e-04 DD step 3534999 load imb.: force 1.1% Step Time Lambda 3535000 70700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16204e+03 1.19397e+04 9.74845e+00 6.99001e+01 -8.86381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49780e+04 -1.51585e+04 -1.23593e+05 3.07516e+04 -9.28416e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 1.69368e+00 2.13764e-04 DD step 3539999 load imb.: force 3.1% Step Time Lambda 3540000 70800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97036e+03 1.17740e+04 1.07407e+01 5.50066e+01 -8.92806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33359e+04 -1.50644e+04 -1.22871e+05 3.13022e+04 -9.15685e+04 Temperature Pressure (bar) Constr. rmsd 3.06577e+02 -6.24460e+01 2.05633e-04 DD step 3544999 load imb.: force 4.6% Step Time Lambda 3545000 70900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02005e+03 1.18847e+04 1.06798e+01 6.47641e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36050e+04 -1.50334e+04 -1.22859e+05 3.04919e+04 -9.23675e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 -6.75392e+01 1.82141e-04 DD step 3549999 load imb.: force 3.7% Step Time Lambda 3550000 71000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93558e+03 1.16577e+04 1.49598e+01 5.57102e+01 -8.90712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38748e+04 -1.49016e+04 -1.23184e+05 3.06793e+04 -9.25043e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 -4.38306e+01 1.99614e-04 DD step 3554999 load imb.: force 3.7% Step Time Lambda 3555000 71100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03652e+03 1.20360e+04 2.10100e+01 7.68473e+01 -8.94179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36945e+04 -1.50077e+04 -1.22950e+05 2.99590e+04 -9.29907e+04 Temperature Pressure (bar) Constr. rmsd 2.93422e+02 -6.22174e+01 1.97716e-04 DD step 3559999 load imb.: force 2.1% Step Time Lambda 3560000 71200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93320e+03 1.17729e+04 1.72065e+01 6.31576e+01 -8.86138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40889e+04 -1.48895e+04 -1.22806e+05 3.05522e+04 -9.22535e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 4.06664e+01 2.02229e-04 DD step 3564999 load imb.: force 2.3% Step Time Lambda 3565000 71300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03874e+03 1.20434e+04 8.73432e+00 6.45441e+01 -8.95882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42665e+04 -1.51917e+04 -1.23891e+05 3.08799e+04 -9.30112e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 -4.05654e+01 1.91256e-04 DD step 3569999 load imb.: force 2.1% Step Time Lambda 3570000 71400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03607e+03 1.18973e+04 1.54444e+01 4.25764e+01 -8.95049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37064e+04 -1.49363e+04 -1.23156e+05 3.04907e+04 -9.26654e+04 Temperature Pressure (bar) Constr. rmsd 2.98630e+02 4.23434e+00 1.89846e-04 DD step 3574999 load imb.: force 4.1% Step Time Lambda 3575000 71500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15677e+03 1.19020e+04 9.73902e+00 5.82595e+01 -8.94021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40195e+04 -1.49559e+04 -1.23251e+05 3.12643e+04 -9.19864e+04 Temperature Pressure (bar) Constr. rmsd 3.06206e+02 -1.13693e+02 2.01219e-04 DD step 3579999 load imb.: force 2.6% Step Time Lambda 3580000 71600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06044e+03 1.18185e+04 2.26649e+01 7.47926e+01 -8.89725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40074e+04 -1.50102e+04 -1.23014e+05 3.02726e+04 -9.27410e+04 Temperature Pressure (bar) Constr. rmsd 2.96493e+02 7.29915e+01 2.07363e-04 DD step 3584999 load imb.: force 1.8% Step Time Lambda 3585000 71700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01862e+03 1.18958e+04 1.79143e+01 6.31913e+01 -8.93909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.50307e+04 -1.23497e+05 3.02460e+04 -9.32510e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 -4.98654e+00 1.86133e-04 DD step 3589999 load imb.: force 3.1% Step Time Lambda 3590000 71800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06498e+03 1.19425e+04 1.20135e+01 4.51337e+01 -8.97482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34140e+04 -1.49859e+04 -1.23084e+05 3.09323e+04 -9.21513e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 -1.12864e+02 1.95661e-04 DD step 3594999 load imb.: force 4.0% Step Time Lambda 3595000 71900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01224e+03 1.17700e+04 2.12092e+01 4.82296e+01 -8.88755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37921e+04 -1.49846e+04 -1.22800e+05 3.08819e+04 -9.19186e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 9.24512e+01 1.92000e-04 DD step 3599999 load imb.: force 3.9% Step Time Lambda 3600000 72000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03822e+03 1.18291e+04 2.89724e+01 5.63492e+01 -8.92859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33794e+04 -1.49606e+04 -1.22673e+05 3.07234e+04 -9.19498e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 -2.62008e+01 1.98399e-04 DD step 3604999 load imb.: force 4.1% Step Time Lambda 3605000 72100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91152e+03 1.19156e+04 2.09749e+01 5.23330e+01 -8.97768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36907e+04 -1.49368e+04 -1.23504e+05 3.04302e+04 -9.30737e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 1.09831e+02 1.96028e-04 DD step 3609999 load imb.: force 2.1% Step Time Lambda 3610000 72200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88451e+03 1.19878e+04 2.10059e+01 5.59646e+01 -8.95252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36633e+04 -1.49491e+04 -1.23188e+05 3.10510e+04 -9.21373e+04 Temperature Pressure (bar) Constr. rmsd 3.04117e+02 -1.30680e+01 1.97688e-04 DD step 3614999 load imb.: force 2.5% Step Time Lambda 3615000 72300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05924e+03 1.19709e+04 2.05487e+01 6.22861e+01 -8.95022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37566e+04 -1.50452e+04 -1.23191e+05 3.05565e+04 -9.26346e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 -1.03506e+01 2.00418e-04 DD step 3619999 load imb.: force 2.8% Step Time Lambda 3620000 72400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12705e+03 1.20635e+04 1.75038e+01 6.64548e+01 -8.90513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45327e+04 -1.51732e+04 -1.23483e+05 3.07260e+04 -9.27567e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 2.28896e+00 1.99426e-04 Writing checkpoint, step 3621940 at Fri Mar 6 21:34:23 2015 DD step 3624999 load imb.: force 3.5% Step Time Lambda 3625000 72500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85844e+03 1.19691e+04 1.56470e+01 6.56013e+01 -8.90100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47399e+04 -1.50965e+04 -1.23938e+05 3.06343e+04 -9.33033e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 6.87767e+01 2.06996e-04 DD step 3629999 load imb.: force 1.9% Step Time Lambda 3630000 72600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09227e+03 1.19952e+04 2.75812e+01 8.00951e+01 -8.92346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47770e+04 -1.51161e+04 -1.23932e+05 3.08604e+04 -9.30721e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 2.63381e+01 2.07777e-04 DD step 3634999 load imb.: force 1.8% Step Time Lambda 3635000 72700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92121e+03 1.18412e+04 1.93460e+01 6.85088e+01 -8.91249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40717e+04 -1.50583e+04 -1.23405e+05 3.12147e+04 -9.21900e+04 Temperature Pressure (bar) Constr. rmsd 3.05720e+02 4.32551e+01 1.94616e-04 DD step 3639999 load imb.: force 3.3% Step Time Lambda 3640000 72800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03891e+03 1.19395e+04 1.14588e+01 7.51360e+01 -8.95339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41613e+04 -1.49393e+04 -1.23570e+05 3.05995e+04 -9.29700e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 2.88680e+01 2.00380e-04 DD step 3644999 load imb.: force 2.1% Step Time Lambda 3645000 72900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05727e+03 1.19016e+04 1.46845e+01 4.81078e+01 -8.90492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38459e+04 -1.50291e+04 -1.22902e+05 3.06114e+04 -9.22910e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -4.79800e+01 1.87819e-04 DD step 3649999 load imb.: force 2.0% Step Time Lambda 3650000 73000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05519e+03 1.19970e+04 1.15926e+01 7.25586e+01 -8.91755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43298e+04 -1.51772e+04 -1.23546e+05 3.09051e+04 -9.26410e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 7.40099e+01 1.93295e-04 DD step 3654999 load imb.: force 1.8% Step Time Lambda 3655000 73100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15645e+03 1.18530e+04 1.73487e+01 4.92624e+01 -8.87940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38478e+04 -1.49523e+04 -1.22518e+05 3.06682e+04 -9.18498e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -4.25347e+00 2.05672e-04 DD step 3659999 load imb.: force 2.4% Step Time Lambda 3660000 73200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17296e+03 1.19336e+04 8.68454e+00 8.02270e+01 -8.90752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37259e+04 -1.50856e+04 -1.22691e+05 3.06432e+04 -9.20480e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 -5.09385e+01 1.99100e-04 DD step 3664999 load imb.: force 2.1% Step Time Lambda 3665000 73300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81026e+03 1.20391e+04 2.22263e+01 7.59999e+01 -8.88586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43836e+04 -1.50963e+04 -1.23391e+05 3.07822e+04 -9.26087e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 5.85518e+00 1.97355e-04 DD step 3669999 load imb.: force 2.3% Step Time Lambda 3670000 73400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05557e+03 1.20272e+04 1.82489e+01 5.43088e+01 -8.92037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41238e+04 -1.50851e+04 -1.23257e+05 3.05607e+04 -9.26966e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -5.67866e+00 2.09986e-04 DD step 3674999 load imb.: force 2.7% Step Time Lambda 3675000 73500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08165e+03 1.19378e+04 1.19780e+01 6.58554e+01 -8.90784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43051e+04 -1.52062e+04 -1.23492e+05 3.09330e+04 -9.25595e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 3.48728e+01 1.98628e-04 DD step 3679999 load imb.: force 3.2% Step Time Lambda 3680000 73600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15338e+03 1.19402e+04 1.63322e+01 3.85187e+01 -8.90906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36571e+04 -1.49648e+04 -1.22564e+05 3.04678e+04 -9.20964e+04 Temperature Pressure (bar) Constr. rmsd 2.98404e+02 6.14840e+00 2.01049e-04 DD step 3684999 load imb.: force 3.8% Step Time Lambda 3685000 73700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02121e+03 1.21347e+04 2.11445e+01 6.50078e+01 -8.88336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45402e+04 -1.50751e+04 -1.23207e+05 3.06903e+04 -9.25166e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 8.47504e+01 2.00470e-04 DD step 3689999 load imb.: force 2.8% Step Time Lambda 3690000 73800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11298e+03 1.18630e+04 1.18464e+01 5.13671e+01 -8.95507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31122e+04 -1.50661e+04 -1.22690e+05 3.06025e+04 -9.20872e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -6.94757e+01 1.98942e-04 DD step 3694999 load imb.: force 2.7% Step Time Lambda 3695000 73900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05925e+03 1.20163e+04 2.54206e+01 6.97859e+01 -8.88512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52212e+04 -1.50054e+04 -1.23907e+05 3.04413e+04 -9.34658e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 6.74933e+01 1.97849e-04 DD step 3699999 load imb.: force 2.2% Step Time Lambda 3700000 74000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07581e+03 1.19482e+04 1.81127e+01 6.98747e+01 -8.91798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41561e+04 -1.49353e+04 -1.23159e+05 3.03699e+04 -9.27893e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 -3.75981e+01 2.09502e-04 DD step 3704999 load imb.: force 2.9% Step Time Lambda 3705000 74100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06052e+03 1.18908e+04 1.22172e+01 8.05072e+01 -8.91942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42332e+04 -1.49413e+04 -1.23325e+05 3.09007e+04 -9.24240e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 2.72817e+01 1.93518e-04 DD step 3709999 load imb.: force 2.9% Step Time Lambda 3710000 74200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17430e+03 1.20195e+04 1.65081e+01 3.89884e+01 -8.92050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45547e+04 -1.52421e+04 -1.23752e+05 3.06824e+04 -9.30701e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 -3.69059e+01 1.98007e-04 DD step 3714999 load imb.: force 2.8% Step Time Lambda 3715000 74300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25985e+03 1.17220e+04 2.32175e+01 5.25666e+01 -8.91708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36349e+04 -1.50008e+04 -1.22749e+05 3.06544e+04 -9.20944e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 -1.09651e+01 2.09707e-04 DD step 3719999 load imb.: force 1.2% Step Time Lambda 3720000 74400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03859e+03 1.19303e+04 2.21561e+01 5.08135e+01 -8.93686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38905e+04 -1.50336e+04 -1.23251e+05 3.03902e+04 -9.28608e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 1.14857e+02 2.00534e-04 DD step 3724999 load imb.: force 2.7% Step Time Lambda 3725000 74500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07985e+03 1.17339e+04 2.03572e+01 5.21350e+01 -8.91724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37322e+04 -1.49314e+04 -1.22950e+05 3.10798e+04 -9.18699e+04 Temperature Pressure (bar) Constr. rmsd 3.04399e+02 8.53401e+00 1.91082e-04 DD step 3729999 load imb.: force 5.0% Step Time Lambda 3730000 74600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16552e+03 1.17825e+04 2.59130e+01 5.36836e+01 -8.94328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36808e+04 -1.50314e+04 -1.23117e+05 3.08748e+04 -9.22426e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 1.28236e+01 2.11880e-04 DD step 3734999 load imb.: force 2.6% Step Time Lambda 3735000 74700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84150e+03 1.21158e+04 1.87678e+01 5.24558e+01 -8.89881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38683e+04 -1.50706e+04 -1.22898e+05 3.07325e+04 -9.21659e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 -2.59357e+01 2.08727e-04 DD step 3739999 load imb.: force 3.2% Step Time Lambda 3740000 74800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00924e+03 1.22541e+04 1.59656e+01 5.16448e+01 -8.89901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42602e+04 -1.51429e+04 -1.23062e+05 3.06360e+04 -9.24263e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -1.72186e+01 1.89330e-04 DD step 3744999 load imb.: force 3.3% Step Time Lambda 3745000 74900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26942e+03 1.18835e+04 1.69289e+01 4.46407e+01 -8.93487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39491e+04 -1.51372e+04 -1.23220e+05 3.11259e+04 -9.20945e+04 Temperature Pressure (bar) Constr. rmsd 3.04851e+02 -5.11661e+01 2.07671e-04 DD step 3749999 load imb.: force 2.9% Step Time Lambda 3750000 75000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94838e+03 1.17818e+04 1.30609e+01 4.41377e+01 -8.94835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30526e+04 -1.48698e+04 -1.22618e+05 3.06629e+04 -9.19556e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 1.77515e+01 1.97088e-04 DD step 3754999 load imb.: force 3.5% Step Time Lambda 3755000 75100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90213e+03 1.19306e+04 2.15104e+01 6.49650e+01 -8.85843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37603e+04 -1.49667e+04 -1.22392e+05 2.99436e+04 -9.24484e+04 Temperature Pressure (bar) Constr. rmsd 2.93271e+02 2.51320e+01 1.91035e-04 DD step 3759999 load imb.: force 2.2% Step Time Lambda 3760000 75200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11501e+03 1.19906e+04 3.91792e+01 5.88829e+01 -8.92712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44583e+04 -1.50976e+04 -1.23623e+05 3.08913e+04 -9.27321e+04 Temperature Pressure (bar) Constr. rmsd 3.02553e+02 -6.82356e+01 2.02459e-04 DD step 3764999 load imb.: force 2.7% Step Time Lambda 3765000 75300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92278e+03 1.19816e+04 4.21425e+01 6.62959e+01 -8.96171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35490e+04 -1.50033e+04 -1.23157e+05 3.07497e+04 -9.24069e+04 Temperature Pressure (bar) Constr. rmsd 3.01166e+02 -5.39261e+01 2.00752e-04 DD step 3769999 load imb.: force 2.2% Step Time Lambda 3770000 75400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97581e+03 1.18080e+04 2.20767e+01 6.74868e+01 -8.89520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34415e+04 -1.49493e+04 -1.22469e+05 3.06244e+04 -9.18450e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 -5.85301e+01 1.97981e-04 DD step 3774999 load imb.: force 2.6% Step Time Lambda 3775000 75500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95247e+03 1.19423e+04 2.32627e+01 6.96347e+01 -8.87248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38997e+04 -1.49906e+04 -1.22627e+05 3.11434e+04 -9.14841e+04 Temperature Pressure (bar) Constr. rmsd 3.05022e+02 1.11932e+02 2.06291e-04 DD step 3779999 load imb.: force 3.3% Step Time Lambda 3780000 75600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03277e+03 1.17773e+04 2.65276e+01 6.20019e+01 -8.93656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38349e+04 -1.49365e+04 -1.23238e+05 3.04855e+04 -9.27530e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 4.51278e+01 1.91759e-04 DD step 3784999 load imb.: force 2.2% Step Time Lambda 3785000 75700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14260e+03 1.19921e+04 1.90128e+01 5.12307e+01 -8.91298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42580e+04 -1.51169e+04 -1.23300e+05 3.07966e+04 -9.25032e+04 Temperature Pressure (bar) Constr. rmsd 3.01625e+02 4.10914e+01 1.84736e-04 DD step 3789999 load imb.: force 1.7% Step Time Lambda 3790000 75800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12464e+03 1.18266e+04 1.57675e+01 5.73143e+01 -8.91921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38938e+04 -1.50247e+04 -1.23086e+05 3.09621e+04 -9.21242e+04 Temperature Pressure (bar) Constr. rmsd 3.03247e+02 8.49063e+01 1.92917e-04 DD step 3794999 load imb.: force 1.8% Step Time Lambda 3795000 75900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07348e+03 1.18347e+04 1.78035e+01 6.48753e+01 -8.87881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41391e+04 -1.49683e+04 -1.22905e+05 3.06566e+04 -9.22480e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 2.60340e+00 1.89338e-04 DD step 3799999 load imb.: force 1.9% Step Time Lambda 3800000 76000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00091e+03 1.18111e+04 2.62027e+01 5.18034e+01 -8.90447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40967e+04 -1.48682e+04 -1.23120e+05 3.07029e+04 -9.24167e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 1.02524e+02 1.84888e-04 DD step 3804999 load imb.: force 4.0% Step Time Lambda 3805000 76100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88563e+03 1.21142e+04 8.65430e+00 7.79051e+01 -8.89958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42696e+04 -1.51325e+04 -1.23312e+05 3.08200e+04 -9.24915e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 -4.41384e+01 2.12335e-04 DD step 3809999 load imb.: force 3.2% Step Time Lambda 3810000 76200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89673e+03 1.21114e+04 1.34497e+01 6.01845e+01 -8.94641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37701e+04 -1.50896e+04 -1.23242e+05 3.11513e+04 -9.20906e+04 Temperature Pressure (bar) Constr. rmsd 3.05099e+02 -1.16993e+02 2.02695e-04 DD step 3814999 load imb.: force 1.4% Step Time Lambda 3815000 76300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96597e+03 1.20278e+04 1.23971e+01 5.12522e+01 -8.88646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44362e+04 -1.51188e+04 -1.23362e+05 3.05201e+04 -9.28420e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 2.06600e+01 1.93764e-04 DD step 3819999 load imb.: force 2.5% Step Time Lambda 3820000 76400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88732e+03 1.19958e+04 2.23550e+01 5.97566e+01 -8.95935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41804e+04 -1.50455e+04 -1.23854e+05 3.07272e+04 -9.31270e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 1.84915e+01 1.84719e-04 Writing checkpoint, step 3821620 at Fri Mar 6 21:49:23 2015 DD step 3824999 load imb.: force 4.2% Step Time Lambda 3825000 76500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09677e+03 1.19338e+04 9.70747e+00 6.67081e+01 -8.90965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37350e+04 -1.50152e+04 -1.22740e+05 3.02797e+04 -9.24600e+04 Temperature Pressure (bar) Constr. rmsd 2.96563e+02 -4.66084e+01 1.95135e-04 DD step 3829999 load imb.: force 1.6% Step Time Lambda 3830000 76600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03241e+03 1.20396e+04 1.32210e+01 5.63225e+01 -8.93987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42491e+04 -1.50089e+04 -1.23515e+05 3.10976e+04 -9.24176e+04 Temperature Pressure (bar) Constr. rmsd 3.04573e+02 1.12004e+02 2.14145e-04 DD step 3834999 load imb.: force 2.7% Step Time Lambda 3835000 76700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04269e+03 1.18323e+04 1.61418e+01 6.48103e+01 -8.90925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37904e+04 -1.49786e+04 -1.22906e+05 3.07750e+04 -9.21306e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 4.02141e+01 1.89344e-04 DD step 3839999 load imb.: force 1.9% Step Time Lambda 3840000 76800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90971e+03 1.19837e+04 1.49180e+01 5.98257e+01 -8.97641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40159e+04 -1.49409e+04 -1.23753e+05 3.08324e+04 -9.29203e+04 Temperature Pressure (bar) Constr. rmsd 3.01976e+02 6.19594e+00 2.00819e-04 DD step 3844999 load imb.: force 2.8% Step Time Lambda 3845000 76900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87359e+03 1.16708e+04 1.44555e+01 6.45858e+01 -8.95295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42267e+04 -1.47429e+04 -1.23876e+05 3.10322e+04 -9.28435e+04 Temperature Pressure (bar) Constr. rmsd 3.03933e+02 6.69649e+01 1.91626e-04 DD step 3849999 load imb.: force 2.9% Step Time Lambda 3850000 77000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90044e+03 1.18590e+04 1.87709e+01 4.87225e+01 -8.92058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36648e+04 -1.49297e+04 -1.22973e+05 3.02332e+04 -9.27402e+04 Temperature Pressure (bar) Constr. rmsd 2.96107e+02 -1.18420e+01 1.95969e-04 DD step 3854999 load imb.: force 1.7% Step Time Lambda 3855000 77100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95255e+03 1.18681e+04 1.55651e+01 5.21746e+01 -8.90680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47818e+04 -1.51039e+04 -1.24065e+05 3.10202e+04 -9.30451e+04 Temperature Pressure (bar) Constr. rmsd 3.03815e+02 -3.54167e+01 2.07356e-04 DD step 3859999 load imb.: force 2.2% Step Time Lambda 3860000 77200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19184e+03 1.18847e+04 1.35396e+01 5.35003e+01 -8.92814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39047e+04 -1.50917e+04 -1.23134e+05 3.07993e+04 -9.23349e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 1.69614e+01 2.05934e-04 DD step 3864999 load imb.: force 1.8% Step Time Lambda 3865000 77300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07130e+03 1.18554e+04 2.01871e+01 6.41180e+01 -8.93776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39776e+04 -1.50704e+04 -1.23415e+05 3.09403e+04 -9.24742e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 7.74115e+01 1.94794e-04 DD step 3869999 load imb.: force 1.9% Step Time Lambda 3870000 77400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98812e+03 1.18050e+04 1.01311e+01 5.50075e+01 -8.97287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36982e+04 -1.49556e+04 -1.23524e+05 3.07774e+04 -9.27469e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 -2.77350e+01 1.92882e-04 DD step 3874999 load imb.: force 1.4% Step Time Lambda 3875000 77500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09074e+03 1.18903e+04 1.65844e+01 5.83039e+01 -8.85668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45287e+04 -1.50622e+04 -1.23102e+05 3.02866e+04 -9.28151e+04 Temperature Pressure (bar) Constr. rmsd 2.96630e+02 3.88478e+01 1.96088e-04 DD step 3879999 load imb.: force 1.3% Step Time Lambda 3880000 77600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05272e+03 1.18838e+04 1.91919e+01 7.81996e+01 -8.94689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36097e+04 -1.49243e+04 -1.22969e+05 3.04881e+04 -9.24809e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 -2.93988e+01 2.01455e-04 DD step 3884999 load imb.: force 0.7% Step Time Lambda 3885000 77700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96131e+03 1.17168e+04 1.36020e+01 5.45730e+01 -8.91262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38999e+04 -1.49642e+04 -1.23244e+05 3.06246e+04 -9.26194e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -2.16808e+01 1.95552e-04 DD step 3889999 load imb.: force 2.1% Step Time Lambda 3890000 77800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99260e+03 1.18537e+04 9.96427e+00 3.93884e+01 -8.92026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36969e+04 -1.50316e+04 -1.23035e+05 3.05757e+04 -9.24597e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 -5.54155e+01 1.98368e-04 DD step 3894999 load imb.: force 2.2% Step Time Lambda 3895000 77900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05980e+03 1.18346e+04 1.54093e+01 5.41002e+01 -8.89354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43890e+04 -1.51034e+04 -1.23464e+05 3.12755e+04 -9.21884e+04 Temperature Pressure (bar) Constr. rmsd 3.06316e+02 8.39864e+01 1.94120e-04 DD step 3899999 load imb.: force 2.2% Step Time Lambda 3900000 78000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97670e+03 1.19467e+04 2.61912e+01 5.13487e+01 -8.89976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43993e+04 -1.52096e+04 -1.23606e+05 3.09572e+04 -9.26484e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 -5.49768e+00 1.89531e-04 DD step 3904999 load imb.: force 3.3% Step Time Lambda 3905000 78100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88199e+03 1.19363e+04 1.58012e+01 5.12238e+01 -8.90861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44328e+04 -1.49920e+04 -1.23625e+05 3.05911e+04 -9.30344e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 -4.32063e+01 1.96610e-04 DD step 3909999 load imb.: force 3.5% Step Time Lambda 3910000 78200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98457e+03 1.18738e+04 2.03118e+01 5.38862e+01 -8.89192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39098e+04 -1.50891e+04 -1.22986e+05 3.07857e+04 -9.21999e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 -6.52005e+01 2.02545e-04 DD step 3914999 load imb.: force 2.3% Step Time Lambda 3915000 78300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09287e+03 1.19872e+04 1.06333e+01 8.33548e+01 -8.93768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41798e+04 -1.50915e+04 -1.23474e+05 3.09150e+04 -9.25592e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 3.03159e+00 2.09364e-04 DD step 3919999 load imb.: force 2.2% Step Time Lambda 3920000 78400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95790e+03 1.17966e+04 1.94712e+01 7.31474e+01 -8.91694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36604e+04 -1.48261e+04 -1.22809e+05 3.04364e+04 -9.23723e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 -6.61373e+00 1.98635e-04 DD step 3924999 load imb.: force 2.9% Step Time Lambda 3925000 78500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09414e+03 1.18674e+04 1.92199e+01 5.47344e+01 -8.92526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37323e+04 -1.50457e+04 -1.22995e+05 3.07129e+04 -9.22823e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 5.94207e+01 1.99354e-04 DD step 3929999 load imb.: force 3.1% Step Time Lambda 3930000 78600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19018e+03 1.20452e+04 1.35633e+01 5.81600e+01 -8.98053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40585e+04 -1.51567e+04 -1.23713e+05 3.11628e+04 -9.25506e+04 Temperature Pressure (bar) Constr. rmsd 3.05212e+02 -2.40341e+01 2.10714e-04 DD step 3934999 load imb.: force 4.5% Step Time Lambda 3935000 78700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89076e+03 1.19189e+04 1.65048e+01 6.77258e+01 -8.90346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39947e+04 -1.49494e+04 -1.23085e+05 3.03539e+04 -9.27309e+04 Temperature Pressure (bar) Constr. rmsd 2.97289e+02 4.06679e+01 2.00941e-04 DD step 3939999 load imb.: force 1.7% Step Time Lambda 3940000 78800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14106e+03 1.17653e+04 1.43616e+01 4.69890e+01 -8.91856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37927e+04 -1.49867e+04 -1.22997e+05 3.02143e+04 -9.27830e+04 Temperature Pressure (bar) Constr. rmsd 2.95922e+02 1.87213e+01 1.96982e-04 DD step 3944999 load imb.: force 4.7% Step Time Lambda 3945000 78900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04445e+03 1.19040e+04 2.00984e+01 6.77155e+01 -8.90712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41141e+04 -1.50055e+04 -1.23154e+05 3.01369e+04 -9.30176e+04 Temperature Pressure (bar) Constr. rmsd 2.95164e+02 -4.34294e+01 1.86666e-04 DD step 3949999 load imb.: force 4.5% Step Time Lambda 3950000 79000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83143e+03 1.18081e+04 1.60127e+01 7.11793e+01 -8.93276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37005e+04 -1.48159e+04 -1.23117e+05 3.07318e+04 -9.23854e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 -9.75739e+00 1.92960e-04 DD step 3954999 load imb.: force 3.1% Step Time Lambda 3955000 79100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07000e+03 1.18077e+04 1.78527e+01 6.04398e+01 -8.85382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40956e+04 -1.49740e+04 -1.22652e+05 3.10222e+04 -9.16295e+04 Temperature Pressure (bar) Constr. rmsd 3.03835e+02 7.00457e+01 2.04480e-04 DD step 3959999 load imb.: force 2.9% Step Time Lambda 3960000 79200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86383e+03 1.20698e+04 3.03207e+01 6.15519e+01 -8.91590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32810e+04 -1.50712e+04 -1.22486e+05 3.04400e+04 -9.20456e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 -5.19360e+01 1.90441e-04 DD step 3964999 load imb.: force 1.7% Step Time Lambda 3965000 79300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96218e+03 1.19665e+04 2.71280e+01 5.22600e+01 -8.96058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41094e+04 -1.50579e+04 -1.23765e+05 3.05974e+04 -9.31676e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 5.98113e+01 2.01949e-04 DD step 3969999 load imb.: force 4.4% Step Time Lambda 3970000 79400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11594e+03 1.19932e+04 2.14794e+01 5.47047e+01 -8.89556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43216e+04 -1.51550e+04 -1.23247e+05 3.09158e+04 -9.23311e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 4.90079e+01 1.96136e-04 DD step 3974999 load imb.: force 1.7% Step Time Lambda 3975000 79500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01149e+03 1.19093e+04 1.47172e+01 5.84297e+01 -8.89180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.51320e+04 -1.23643e+05 3.10059e+04 -9.26375e+04 Temperature Pressure (bar) Constr. rmsd 3.03675e+02 3.18181e+01 1.83681e-04 DD step 3979999 load imb.: force 2.8% Step Time Lambda 3980000 79600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95967e+03 1.18749e+04 2.64577e+01 4.03868e+01 -8.90341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40749e+04 -1.49473e+04 -1.23155e+05 3.02195e+04 -9.29354e+04 Temperature Pressure (bar) Constr. rmsd 2.95973e+02 -2.05688e+00 1.92523e-04 DD step 3984999 load imb.: force 1.5% Step Time Lambda 3985000 79700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18665e+03 1.19147e+04 1.36907e+01 5.29114e+01 -8.86750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43449e+04 -1.50406e+04 -1.22893e+05 3.07474e+04 -9.21451e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 5.72092e+00 2.17691e-04 DD step 3989999 load imb.: force 1.9% Step Time Lambda 3990000 79800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94963e+03 1.19913e+04 1.93035e+01 6.11628e+01 -8.86290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44010e+04 -1.49498e+04 -1.22958e+05 3.06902e+04 -9.22683e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 6.59983e+01 1.91434e-04 DD step 3994999 load imb.: force 1.6% Step Time Lambda 3995000 79900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06929e+03 1.17204e+04 1.13653e+01 4.31052e+01 -8.92566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38024e+04 -1.48439e+04 -1.23059e+05 3.02660e+04 -9.27927e+04 Temperature Pressure (bar) Constr. rmsd 2.96428e+02 1.13499e+01 1.89071e-04 DD step 3999999 load imb.: force 2.1% Step Time Lambda 4000000 80000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92067e+03 1.21541e+04 2.80785e+01 6.09812e+01 -8.86282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40089e+04 -1.50469e+04 -1.22520e+05 3.05026e+04 -9.20176e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 -7.64998e+00 1.94654e-04 DD step 4004999 load imb.: force 2.5% Step Time Lambda 4005000 80100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05258e+03 1.19052e+04 3.32699e+01 4.80235e+01 -8.90914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44780e+04 -1.51207e+04 -1.23651e+05 3.02224e+04 -9.34286e+04 Temperature Pressure (bar) Constr. rmsd 2.96002e+02 -3.10594e+01 1.96859e-04 DD step 4009999 load imb.: force 2.2% Step Time Lambda 4010000 80200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00947e+03 1.20357e+04 1.53412e+01 6.59921e+01 -8.89393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43980e+04 -1.51191e+04 -1.23330e+05 3.04632e+04 -9.28667e+04 Temperature Pressure (bar) Constr. rmsd 2.98360e+02 -1.07099e+01 1.86195e-04 DD step 4014999 load imb.: force 4.0% Step Time Lambda 4015000 80300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93520e+03 1.20319e+04 2.61126e+01 6.52783e+01 -8.92355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39913e+04 -1.51023e+04 -1.23271e+05 3.04535e+04 -9.28170e+04 Temperature Pressure (bar) Constr. rmsd 2.98265e+02 -2.95656e+01 1.96618e-04 DD step 4019999 load imb.: force 2.1% Step Time Lambda 4020000 80400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09486e+03 1.20688e+04 1.87084e+01 5.88685e+01 -8.90311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50380e+04 -1.53013e+04 -1.24129e+05 3.01849e+04 -9.39443e+04 Temperature Pressure (bar) Constr. rmsd 2.95634e+02 7.78774e+01 1.92803e-04 Writing checkpoint, step 4021240 at Fri Mar 6 22:04:23 2015 DD step 4024999 load imb.: force 3.6% Step Time Lambda 4025000 80500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06257e+03 1.19043e+04 1.69389e+01 4.07183e+01 -8.96872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33447e+04 -1.49582e+04 -1.22966e+05 3.07677e+04 -9.21979e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 -3.64887e+01 1.92651e-04 DD step 4029999 load imb.: force 1.8% Step Time Lambda 4030000 80600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01674e+03 1.19003e+04 6.84221e+00 7.39784e+01 -8.92365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39929e+04 -1.49419e+04 -1.23173e+05 3.07168e+04 -9.24566e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 -7.08978e+01 1.99125e-04 DD step 4034999 load imb.: force 2.6% Step Time Lambda 4035000 80700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15202e+03 1.21530e+04 2.29456e+01 5.95985e+01 -8.94336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45355e+04 -1.52883e+04 -1.23870e+05 3.07077e+04 -9.31622e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 6.56814e+01 2.07583e-04 DD step 4039999 load imb.: force 1.7% Step Time Lambda 4040000 80800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13551e+03 1.19106e+04 1.82800e+01 4.77699e+01 -8.96782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35787e+04 -1.50015e+04 -1.23146e+05 3.03057e+04 -9.28406e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 -5.79897e+01 1.89884e-04 DD step 4044999 load imb.: force 2.8% Step Time Lambda 4045000 80900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97017e+03 1.16775e+04 2.50134e+01 4.86593e+01 -8.91707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37463e+04 -1.49820e+04 -1.23178e+05 3.07420e+04 -9.24357e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 4.22289e+01 1.93090e-04 DD step 4049999 load imb.: force 2.1% Step Time Lambda 4050000 81000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14731e+03 1.18250e+04 1.35078e+01 4.63938e+01 -8.91410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36415e+04 -1.50094e+04 -1.22760e+05 3.06902e+04 -9.20694e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 -5.22952e+01 1.94595e-04 DD step 4054999 load imb.: force 3.1% Step Time Lambda 4055000 81100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95931e+03 1.17993e+04 1.33505e+01 6.31787e+01 -8.88607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38078e+04 -1.48070e+04 -1.22640e+05 3.06357e+04 -9.20046e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 -1.36069e+02 2.13423e-04 DD step 4059999 load imb.: force 1.0% Step Time Lambda 4060000 81200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10350e+03 1.19288e+04 4.19867e+01 7.62148e+01 -8.93989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41886e+04 -1.50783e+04 -1.23515e+05 3.11079e+04 -9.24074e+04 Temperature Pressure (bar) Constr. rmsd 3.04674e+02 2.48986e+01 1.98521e-04 DD step 4064999 load imb.: force 4.0% Step Time Lambda 4065000 81300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06295e+03 1.18551e+04 2.42034e+01 5.86750e+01 -8.94044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.48847e+04 -1.23164e+05 3.01804e+04 -9.29832e+04 Temperature Pressure (bar) Constr. rmsd 2.95590e+02 -9.46359e+01 1.88008e-04 DD step 4069999 load imb.: force 2.7% Step Time Lambda 4070000 81400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30767e+03 1.19662e+04 1.85915e+01 5.63121e+01 -8.93786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36304e+04 -1.50232e+04 -1.22683e+05 3.05723e+04 -9.21111e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 -2.13466e+01 1.94596e-04 DD step 4074999 load imb.: force 6.5% Step Time Lambda 4075000 81500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04832e+03 1.20152e+04 2.49719e+01 7.96378e+01 -8.87725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42984e+04 -1.50817e+04 -1.22984e+05 3.06791e+04 -9.23053e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 6.79449e+01 2.05505e-04 DD step 4079999 load imb.: force 2.6% Step Time Lambda 4080000 81600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94167e+03 1.19104e+04 1.29430e+01 5.00228e+01 -8.93464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43280e+04 -1.50657e+04 -1.23825e+05 3.05615e+04 -9.32636e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 -2.28318e+01 2.06921e-04 DD step 4084999 load imb.: force 3.3% Step Time Lambda 4085000 81700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05540e+03 1.17613e+04 2.32314e+01 7.44263e+01 -8.91414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38388e+04 -1.49782e+04 -1.23044e+05 3.07484e+04 -9.22956e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 -6.21246e+01 1.94766e-04 DD step 4089999 load imb.: force 3.0% Step Time Lambda 4090000 81800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96160e+03 1.19302e+04 1.29175e+01 6.26562e+01 -8.93428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41222e+04 -1.51097e+04 -1.23607e+05 3.05694e+04 -9.30379e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -1.17281e+01 1.98095e-04 DD step 4094999 load imb.: force 1.5% Step Time Lambda 4095000 81900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02520e+03 1.18869e+04 1.75568e+01 7.25467e+01 -8.90655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.50591e+04 -1.23357e+05 3.03680e+04 -9.29894e+04 Temperature Pressure (bar) Constr. rmsd 2.97428e+02 4.05543e+01 1.85293e-04 DD step 4099999 load imb.: force 2.9% Step Time Lambda 4100000 82000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91904e+03 1.20356e+04 3.39177e+01 5.47941e+01 -8.90399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42482e+04 -1.51239e+04 -1.23369e+05 3.08939e+04 -9.24747e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -1.15760e+00 2.01424e-04 DD step 4104999 load imb.: force 2.0% Step Time Lambda 4105000 82100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93920e+03 1.19157e+04 1.55988e+01 4.90136e+01 -8.92662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37093e+04 -1.50022e+04 -1.23058e+05 3.07326e+04 -9.23255e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 3.81610e+01 1.95660e-04 DD step 4109999 load imb.: force 2.3% Step Time Lambda 4110000 82200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15129e+03 1.17310e+04 1.82286e+01 6.01745e+01 -8.97683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39184e+04 -1.50268e+04 -1.23753e+05 3.01212e+04 -9.36316e+04 Temperature Pressure (bar) Constr. rmsd 2.95011e+02 -6.58784e+01 1.98645e-04 DD step 4114999 load imb.: force 2.7% Step Time Lambda 4115000 82300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11271e+03 1.16037e+04 1.52491e+01 7.35375e+01 -8.93356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34959e+04 -1.50437e+04 -1.23070e+05 3.02949e+04 -9.27752e+04 Temperature Pressure (bar) Constr. rmsd 2.96711e+02 4.56054e+00 1.93260e-04 DD step 4119999 load imb.: force 1.5% Step Time Lambda 4120000 82400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02458e+03 1.19018e+04 1.54320e+01 6.85987e+01 -8.94752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.50722e+04 -1.23528e+05 3.01867e+04 -9.33418e+04 Temperature Pressure (bar) Constr. rmsd 2.95652e+02 5.38620e+01 1.89450e-04 DD step 4124999 load imb.: force 2.6% Step Time Lambda 4125000 82500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05383e+03 1.17832e+04 1.51963e+01 4.38941e+01 -8.97559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36042e+04 -1.48979e+04 -1.23362e+05 3.02531e+04 -9.31088e+04 Temperature Pressure (bar) Constr. rmsd 2.96302e+02 -5.13626e+01 2.02441e-04 DD step 4129999 load imb.: force 2.1% Step Time Lambda 4130000 82600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08527e+03 1.19916e+04 1.70604e+01 5.38300e+01 -8.94966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43175e+04 -1.51584e+04 -1.23825e+05 3.08000e+04 -9.30247e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 4.12747e+01 1.85776e-04 DD step 4134999 load imb.: force 1.6% Step Time Lambda 4135000 82700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97238e+03 1.20575e+04 2.31314e+01 6.27740e+01 -8.96762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37037e+04 -1.50473e+04 -1.23311e+05 3.05483e+04 -9.27630e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 5.15495e+01 1.93024e-04 DD step 4139999 load imb.: force 1.9% Step Time Lambda 4140000 82800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01919e+03 1.18679e+04 1.25060e+01 6.51594e+01 -8.96079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42836e+04 -1.49494e+04 -1.23876e+05 3.10144e+04 -9.28617e+04 Temperature Pressure (bar) Constr. rmsd 3.03759e+02 8.31108e+01 1.94706e-04 DD step 4144999 load imb.: force 1.7% Step Time Lambda 4145000 82900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11635e+03 1.18122e+04 1.23120e+01 5.91928e+01 -8.92518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34819e+04 -1.49744e+04 -1.22708e+05 3.09443e+04 -9.17638e+04 Temperature Pressure (bar) Constr. rmsd 3.03072e+02 1.21116e+01 2.05212e-04 DD step 4149999 load imb.: force 3.8% Step Time Lambda 4150000 83000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01851e+03 1.18769e+04 1.34230e+01 5.83617e+01 -8.93449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40375e+04 -1.49998e+04 -1.23415e+05 3.00736e+04 -9.33413e+04 Temperature Pressure (bar) Constr. rmsd 2.94544e+02 7.99812e+01 1.96302e-04 DD step 4154999 load imb.: force 3.2% Step Time Lambda 4155000 83100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08766e+03 1.17976e+04 2.20870e+01 5.82784e+01 -8.91940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39662e+04 -1.50302e+04 -1.23225e+05 3.07365e+04 -9.24882e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 4.62546e+01 1.95913e-04 DD step 4159999 load imb.: force 2.8% Step Time Lambda 4160000 83200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20526e+03 1.18383e+04 1.85035e+01 5.50362e+01 -8.91315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40866e+04 -1.51753e+04 -1.23276e+05 3.09223e+04 -9.23541e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 3.49561e+01 1.92578e-04 DD step 4164999 load imb.: force 1.2% Step Time Lambda 4165000 83300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08404e+03 1.20638e+04 1.78591e+01 5.31608e+01 -8.89477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45359e+04 -1.50537e+04 -1.23318e+05 3.07823e+04 -9.25361e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 -6.96355e-01 2.02180e-04 DD step 4169999 load imb.: force 1.4% Step Time Lambda 4170000 83400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06818e+03 1.20375e+04 1.49791e+01 6.99222e+01 -8.97176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44045e+04 -1.50586e+04 -1.23990e+05 3.07632e+04 -9.32268e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 2.51201e+01 1.94148e-04 DD step 4174999 load imb.: force 3.7% Step Time Lambda 4175000 83500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94676e+03 1.17101e+04 6.88455e+00 5.69064e+01 -8.92439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39057e+04 -1.49056e+04 -1.23335e+05 3.06399e+04 -9.26947e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 -8.89858e+01 2.01000e-04 DD step 4179999 load imb.: force 2.1% Step Time Lambda 4180000 83600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87992e+03 1.20218e+04 1.73003e+01 4.90139e+01 -8.86076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44118e+04 -1.50278e+04 -1.23079e+05 3.09625e+04 -9.21168e+04 Temperature Pressure (bar) Constr. rmsd 3.03250e+02 4.69659e+01 1.90227e-04 DD step 4184999 load imb.: force 1.2% Step Time Lambda 4185000 83700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01039e+03 1.17108e+04 2.96197e+01 6.53900e+01 -8.95962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42365e+04 -1.48864e+04 -1.23903e+05 3.07707e+04 -9.31321e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 -1.19327e+01 2.03397e-04 DD step 4189999 load imb.: force 1.8% Step Time Lambda 4190000 83800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99453e+03 1.17924e+04 1.47429e+01 7.42981e+01 -8.88765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43351e+04 -1.51140e+04 -1.23450e+05 3.10185e+04 -9.24312e+04 Temperature Pressure (bar) Constr. rmsd 3.03799e+02 7.22012e+01 2.06412e-04 DD step 4194999 load imb.: force 2.1% Step Time Lambda 4195000 83900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97028e+03 1.19605e+04 1.21152e+01 6.82020e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40178e+04 -1.50502e+04 -1.23385e+05 3.08070e+04 -9.25778e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -6.89530e+01 2.00268e-04 DD step 4199999 load imb.: force 3.1% Step Time Lambda 4200000 84000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10422e+03 1.16750e+04 1.99998e+01 8.63896e+01 -8.88300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38052e+04 -1.49404e+04 -1.22690e+05 3.08779e+04 -9.18121e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 8.33198e+01 2.02071e-04 DD step 4204999 load imb.: force 2.5% Step Time Lambda 4205000 84100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03912e+03 1.18956e+04 2.59985e+01 7.75612e+01 -8.93185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43756e+04 -1.50508e+04 -1.23707e+05 3.05003e+04 -9.32063e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 -1.35928e+02 2.00922e-04 DD step 4209999 load imb.: force 1.7% Step Time Lambda 4210000 84200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01581e+03 1.19642e+04 2.08352e+01 7.29653e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41306e+04 -1.51813e+04 -1.23525e+05 3.10045e+04 -9.25202e+04 Temperature Pressure (bar) Constr. rmsd 3.03661e+02 -7.67698e+01 2.10329e-04 DD step 4214999 load imb.: force 1.3% Step Time Lambda 4215000 84300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98849e+03 1.19108e+04 1.08338e+01 3.32055e+01 -8.95264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34304e+04 -1.49144e+04 -1.22928e+05 3.07498e+04 -9.21781e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 -3.12190e+00 1.89543e-04 DD step 4219999 load imb.: force 1.1% Step Time Lambda 4220000 84400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07409e+03 1.19531e+04 2.04284e+01 5.43235e+01 -8.93269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39047e+04 -1.50387e+04 -1.23168e+05 3.08509e+04 -9.23174e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -1.25138e+01 1.91187e-04 Writing checkpoint, step 4220800 at Fri Mar 6 22:19:23 2015 DD step 4224999 load imb.: force 1.7% Step Time Lambda 4225000 84500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88992e+03 1.18719e+04 3.54666e+01 5.84868e+01 -8.91010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35191e+04 -1.50922e+04 -1.22857e+05 3.06164e+04 -9.22401e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 -3.42839e+01 1.94149e-04 DD step 4229999 load imb.: force 2.6% Step Time Lambda 4230000 84600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90073e+03 1.16389e+04 1.78339e+01 5.26546e+01 -8.93022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.26913e+04 -1.47683e+04 -1.22152e+05 3.05316e+04 -9.16200e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 -1.20171e+01 1.93522e-04 DD step 4234999 load imb.: force 2.6% Step Time Lambda 4235000 84700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13150e+03 1.20089e+04 8.40406e+00 5.11638e+01 -8.90715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42196e+04 -1.51050e+04 -1.23196e+05 3.06926e+04 -9.25036e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 -3.08899e+00 2.00966e-04 DD step 4239999 load imb.: force 2.6% Step Time Lambda 4240000 84800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09176e+03 1.18502e+04 1.29650e+01 5.18914e+01 -8.95970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39953e+04 -1.50016e+04 -1.23587e+05 3.04527e+04 -9.31344e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 6.37238e+01 1.82255e-04 DD step 4244999 load imb.: force 2.0% Step Time Lambda 4245000 84900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07047e+03 1.17622e+04 1.60789e+01 4.62224e+01 -8.96615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38757e+04 -1.49671e+04 -1.23609e+05 3.03107e+04 -9.32986e+04 Temperature Pressure (bar) Constr. rmsd 2.96866e+02 5.22474e-01 2.15825e-04 DD step 4249999 load imb.: force 2.6% Step Time Lambda 4250000 85000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25844e+03 1.19044e+04 1.32254e+01 4.59753e+01 -8.84000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.50058e+04 -1.22218e+05 3.06680e+04 -9.15503e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 5.36647e+01 2.02722e-04 DD step 4254999 load imb.: force 1.5% Step Time Lambda 4255000 85100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10491e+03 1.16994e+04 2.16248e+01 5.08883e+01 -8.94638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33019e+04 -1.49846e+04 -1.22873e+05 3.02544e+04 -9.26190e+04 Temperature Pressure (bar) Constr. rmsd 2.96315e+02 -3.61453e+01 1.83716e-04 DD step 4259999 load imb.: force 1.3% Step Time Lambda 4260000 85200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08089e+03 1.19396e+04 1.78701e+01 6.27484e+01 -8.90406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39308e+04 -1.51580e+04 -1.23028e+05 3.04294e+04 -9.25989e+04 Temperature Pressure (bar) Constr. rmsd 2.98029e+02 -8.76556e+01 1.88528e-04 DD step 4264999 load imb.: force 3.6% Step Time Lambda 4265000 85300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04810e+03 1.18396e+04 1.42739e+01 6.62297e+01 -8.90615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39618e+04 -1.49799e+04 -1.23035e+05 3.12307e+04 -9.18043e+04 Temperature Pressure (bar) Constr. rmsd 3.05877e+02 2.02478e+01 1.97256e-04 DD step 4269999 load imb.: force 3.0% Step Time Lambda 4270000 85400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10006e+03 1.15937e+04 1.27070e+01 6.27727e+01 -8.89570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37323e+04 -1.49351e+04 -1.22855e+05 3.07344e+04 -9.21207e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 7.32201e+00 1.99461e-04 DD step 4274999 load imb.: force 2.0% Step Time Lambda 4275000 85500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03672e+03 1.18309e+04 7.28992e+00 4.84055e+01 -8.94593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42031e+04 -1.50484e+04 -1.23787e+05 3.03334e+04 -9.34540e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 7.10878e+01 1.98436e-04 DD step 4279999 load imb.: force 1.7% Step Time Lambda 4280000 85600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06850e+03 1.18504e+04 5.09050e+00 5.03224e+01 -8.95396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36117e+04 -1.50171e+04 -1.23194e+05 3.05869e+04 -9.26072e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -2.60542e+01 1.96000e-04 DD step 4284999 load imb.: force 3.8% Step Time Lambda 4285000 85700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02617e+03 1.20259e+04 2.26786e+01 4.47560e+01 -8.91532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37474e+04 -1.51848e+04 -1.22966e+05 3.05981e+04 -9.23678e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 -3.61822e+01 2.14129e-04 DD step 4289999 load imb.: force 1.9% Step Time Lambda 4290000 85800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89545e+03 1.20742e+04 2.39136e+01 6.92096e+01 -8.89135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.51598e+04 -1.23269e+05 3.03157e+04 -9.29529e+04 Temperature Pressure (bar) Constr. rmsd 2.96916e+02 3.75883e+01 2.01691e-04 DD step 4294999 load imb.: force 2.4% Step Time Lambda 4295000 85900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01935e+03 1.18772e+04 1.36047e+01 5.78787e+01 -8.89692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.49934e+04 -1.23424e+05 3.09050e+04 -9.25186e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 1.21446e+01 2.03431e-04 DD step 4299999 load imb.: force 2.4% Step Time Lambda 4300000 86000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07793e+03 1.17585e+04 1.09474e+01 6.83893e+01 -9.01118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.49864e+04 -1.24245e+05 3.03420e+04 -9.39030e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 2.64188e+01 1.89631e-04 DD step 4304999 load imb.: force 1.3% Step Time Lambda 4305000 86100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31372e+03 1.20200e+04 2.50185e+01 6.37898e+01 -8.93560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43236e+04 -1.50905e+04 -1.23348e+05 3.07660e+04 -9.25817e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 4.16022e+01 1.97350e-04 DD step 4309999 load imb.: force 1.8% Step Time Lambda 4310000 86200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21970e+03 1.19558e+04 1.86575e+01 7.18520e+01 -8.94432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42613e+04 -1.50619e+04 -1.23500e+05 3.06849e+04 -9.28156e+04 Temperature Pressure (bar) Constr. rmsd 3.00531e+02 1.72256e+01 2.02745e-04 DD step 4314999 load imb.: force 2.4% Step Time Lambda 4315000 86300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03481e+03 1.18419e+04 2.07293e+01 6.63325e+01 -8.92186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32699e+04 -1.49847e+04 -1.22509e+05 3.05760e+04 -9.19334e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 1.63778e+01 2.03953e-04 DD step 4319999 load imb.: force 1.8% Step Time Lambda 4320000 86400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98931e+03 1.15087e+04 1.45070e+01 6.58969e+01 -8.92320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32938e+04 -1.49368e+04 -1.22884e+05 3.07812e+04 -9.21029e+04 Temperature Pressure (bar) Constr. rmsd 3.01475e+02 8.33860e+01 2.06838e-04 DD step 4324999 load imb.: force 1.8% Step Time Lambda 4325000 86500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97529e+03 1.19419e+04 2.74742e+01 4.90979e+01 -8.90972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41643e+04 -1.50303e+04 -1.23298e+05 3.15102e+04 -9.17879e+04 Temperature Pressure (bar) Constr. rmsd 3.08614e+02 2.16064e+01 2.14260e-04 DD step 4329999 load imb.: force 3.1% Step Time Lambda 4330000 86600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93192e+03 1.20423e+04 5.41617e+00 7.99194e+01 -8.93786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41789e+04 -1.50233e+04 -1.23521e+05 3.07125e+04 -9.28088e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 -3.01908e+00 1.99918e-04 DD step 4334999 load imb.: force 1.5% Step Time Lambda 4335000 86700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18669e+03 1.19283e+04 1.38066e+01 4.43687e+01 -8.97438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44638e+04 -1.50884e+04 -1.24123e+05 3.05887e+04 -9.35340e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 1.03205e+01 1.92518e-04 DD step 4339999 load imb.: force 4.3% Step Time Lambda 4340000 86800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87412e+03 1.17548e+04 8.65359e+00 6.48489e+01 -8.91531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30213e+04 -1.48045e+04 -1.22276e+05 3.03784e+04 -9.18981e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 1.95437e+01 1.89646e-04 DD step 4344999 load imb.: force 2.3% Step Time Lambda 4345000 86900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03156e+03 1.19587e+04 2.13010e+01 5.28263e+01 -8.87130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41805e+04 -1.50787e+04 -1.22908e+05 3.09095e+04 -9.19983e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 -7.67768e+01 2.00823e-04 DD step 4349999 load imb.: force 2.0% Step Time Lambda 4350000 87000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25840e+03 1.16394e+04 2.27548e+01 5.06198e+01 -8.88310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38771e+04 -1.50196e+04 -1.22757e+05 3.07340e+04 -9.20225e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 3.78685e+01 1.90371e-04 DD step 4354999 load imb.: force 3.5% Step Time Lambda 4355000 87100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73653e+03 1.17178e+04 2.00017e+01 9.47884e+01 -8.87803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33749e+04 -1.48201e+04 -1.22406e+05 3.07555e+04 -9.16506e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 2.32156e+01 1.97703e-04 DD step 4359999 load imb.: force 3.0% Step Time Lambda 4360000 87200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10233e+03 1.17463e+04 1.21532e+01 6.42050e+01 -8.95986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35961e+04 -1.50383e+04 -1.23308e+05 3.08143e+04 -9.24936e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 1.31946e+01 1.94886e-04 DD step 4364999 load imb.: force 2.6% Step Time Lambda 4365000 87300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97679e+03 1.21113e+04 1.52829e+01 5.77368e+01 -8.93864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45647e+04 -1.52332e+04 -1.24023e+05 3.12225e+04 -9.28006e+04 Temperature Pressure (bar) Constr. rmsd 3.05797e+02 1.29917e+00 2.07947e-04 DD step 4369999 load imb.: force 1.8% Step Time Lambda 4370000 87400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30106e+03 1.22368e+04 2.70502e+01 5.52506e+01 -8.97117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48301e+04 -1.51481e+04 -1.24070e+05 3.08666e+04 -9.32032e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 2.54640e+01 2.02267e-04 DD step 4374999 load imb.: force 4.1% Step Time Lambda 4375000 87500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07439e+03 1.17111e+04 9.34662e+00 4.60258e+01 -9.03628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29888e+04 -1.49393e+04 -1.23450e+05 3.03605e+04 -9.30895e+04 Temperature Pressure (bar) Constr. rmsd 2.97354e+02 -4.20774e+01 1.92390e-04 DD step 4379999 load imb.: force 3.1% Step Time Lambda 4380000 87600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86406e+03 1.17486e+04 1.93293e+01 7.22489e+01 -8.91409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34548e+04 -1.48267e+04 -1.22718e+05 3.04076e+04 -9.23105e+04 Temperature Pressure (bar) Constr. rmsd 2.97816e+02 1.93955e+01 2.00547e-04 DD step 4384999 load imb.: force 1.5% Step Time Lambda 4385000 87700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15789e+03 1.17829e+04 1.26906e+01 4.89954e+01 -9.02713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34339e+04 -1.50613e+04 -1.23764e+05 3.01682e+04 -9.35959e+04 Temperature Pressure (bar) Constr. rmsd 2.95470e+02 -2.75962e+01 1.95585e-04 DD step 4389999 load imb.: force 3.0% Step Time Lambda 4390000 87800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24170e+03 1.19450e+04 1.12522e+01 7.46011e+01 -8.92664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42437e+04 -1.49679e+04 -1.23206e+05 3.09349e+04 -9.22707e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 9.43339e+01 1.98190e-04 DD step 4394999 load imb.: force 1.9% Step Time Lambda 4395000 87900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02816e+03 1.20065e+04 1.54826e+01 4.89638e+01 -8.91644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43861e+04 -1.51320e+04 -1.23583e+05 3.14680e+04 -9.21154e+04 Temperature Pressure (bar) Constr. rmsd 3.08201e+02 3.59090e+01 2.06840e-04 DD step 4399999 load imb.: force 3.3% Step Time Lambda 4400000 88000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95012e+03 1.19715e+04 2.07849e+01 6.50903e+01 -8.90049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44144e+04 -1.50348e+04 -1.23446e+05 3.06005e+04 -9.28460e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 2.68028e+01 1.92792e-04 DD step 4404999 load imb.: force 3.4% Step Time Lambda 4405000 88100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12467e+03 1.19910e+04 2.99537e+01 5.19347e+01 -8.96295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40503e+04 -1.51691e+04 -1.23651e+05 3.05858e+04 -9.30655e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -4.29769e+01 2.10229e-04 DD step 4409999 load imb.: force 3.5% Step Time Lambda 4410000 88200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02497e+03 1.19367e+04 2.64559e+01 5.76557e+01 -8.93212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40165e+04 -1.50743e+04 -1.23366e+05 3.09333e+04 -9.24328e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 3.95679e+01 1.99314e-04 DD step 4414999 load imb.: force 1.9% Step Time Lambda 4415000 88300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02819e+03 1.19042e+04 1.33784e+01 5.65030e+01 -8.86806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44128e+04 -1.50184e+04 -1.23110e+05 3.08447e+04 -9.22649e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 9.55772e+01 1.98896e-04 DD step 4419999 load imb.: force 2.0% Step Time Lambda 4420000 88400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96683e+03 1.19196e+04 2.47411e+01 5.65151e+01 -8.97017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38699e+04 -1.49728e+04 -1.23577e+05 3.02784e+04 -9.32984e+04 Temperature Pressure (bar) Constr. rmsd 2.96550e+02 -2.11108e+00 2.02147e-04 Writing checkpoint, step 4420330 at Fri Mar 6 22:34:23 2015 DD step 4424999 load imb.: force 2.0% Step Time Lambda 4425000 88500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99752e+03 1.20004e+04 1.72751e+01 3.55373e+01 -8.93608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38150e+04 -1.51436e+04 -1.23269e+05 3.00956e+04 -9.31731e+04 Temperature Pressure (bar) Constr. rmsd 2.94759e+02 4.30058e+01 1.85014e-04 DD step 4429999 load imb.: force 2.1% Step Time Lambda 4430000 88600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95213e+03 1.19985e+04 1.59069e+01 4.31675e+01 -8.87814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46076e+04 -1.51314e+04 -1.23511e+05 3.05086e+04 -9.30020e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 -1.22266e+02 2.01907e-04 DD step 4434999 load imb.: force 1.3% Step Time Lambda 4435000 88700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00242e+03 1.17979e+04 1.18334e+01 5.55732e+01 -9.02032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36062e+04 -1.49748e+04 -1.23917e+05 3.08893e+04 -9.30273e+04 Temperature Pressure (bar) Constr. rmsd 3.02533e+02 -6.98126e+01 1.87460e-04 DD step 4439999 load imb.: force 3.2% Step Time Lambda 4440000 88800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07290e+03 1.21247e+04 1.80697e+01 6.95772e+01 -8.90976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42535e+04 -1.52300e+04 -1.23296e+05 3.12141e+04 -9.20817e+04 Temperature Pressure (bar) Constr. rmsd 3.05714e+02 -6.83464e+00 2.09588e-04 DD step 4444999 load imb.: force 3.0% Step Time Lambda 4445000 88900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19112e+03 1.18091e+04 1.66547e+01 4.47359e+01 -8.97323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35186e+04 -1.48854e+04 -1.23075e+05 3.08096e+04 -9.22650e+04 Temperature Pressure (bar) Constr. rmsd 3.01753e+02 1.06882e+01 1.83709e-04 DD step 4449999 load imb.: force 2.6% Step Time Lambda 4450000 89000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10383e+03 1.19353e+04 1.99151e+01 4.62760e+01 -8.92430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.51369e+04 -1.23989e+05 3.10226e+04 -9.29669e+04 Temperature Pressure (bar) Constr. rmsd 3.03838e+02 9.11911e+00 2.06879e-04 DD step 4454999 load imb.: force 4.0% Step Time Lambda 4455000 89100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18515e+03 1.17213e+04 4.11721e+01 6.85633e+01 -8.90598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33871e+04 -1.48361e+04 -1.22267e+05 3.04776e+04 -9.17893e+04 Temperature Pressure (bar) Constr. rmsd 2.98501e+02 -1.30175e+02 1.89080e-04 DD step 4459999 load imb.: force 0.7% Step Time Lambda 4460000 89200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94710e+03 1.19394e+04 1.21496e+01 8.74593e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38833e+04 -1.49821e+04 -1.23296e+05 3.03198e+04 -9.29759e+04 Temperature Pressure (bar) Constr. rmsd 2.96956e+02 -1.16917e+01 2.03006e-04 DD step 4464999 load imb.: force 2.9% Step Time Lambda 4465000 89300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00525e+03 1.16980e+04 1.71406e+01 7.07181e+01 -8.97951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35381e+04 -1.49177e+04 -1.23460e+05 3.08120e+04 -9.26479e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 -6.57059e+01 1.89937e-04 DD step 4469999 load imb.: force 1.6% Step Time Lambda 4470000 89400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98052e+03 1.18979e+04 1.90245e+01 5.50192e+01 -8.93409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40828e+04 -1.49285e+04 -1.23400e+05 3.10232e+04 -9.23766e+04 Temperature Pressure (bar) Constr. rmsd 3.03844e+02 -1.97915e+01 1.99018e-04 DD step 4474999 load imb.: force 2.1% Step Time Lambda 4475000 89500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01800e+03 1.19230e+04 1.26957e+01 7.91330e+01 -8.94981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.50402e+04 -1.23451e+05 3.06132e+04 -9.28380e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 7.93881e+01 1.96556e-04 DD step 4479999 load imb.: force 2.2% Step Time Lambda 4480000 89600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06835e+03 1.18943e+04 1.23524e+01 5.37168e+01 -8.90262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41343e+04 -1.51020e+04 -1.23234e+05 3.07887e+04 -9.24451e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 7.18173e+01 1.96858e-04 DD step 4484999 load imb.: force 1.9% Step Time Lambda 4485000 89700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97358e+03 1.19618e+04 1.70225e+01 7.15159e+01 -8.94863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41435e+04 -1.49922e+04 -1.23598e+05 3.05995e+04 -9.29985e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 1.11523e+02 1.97452e-04 DD step 4489999 load imb.: force 1.7% Step Time Lambda 4490000 89800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04825e+03 1.16900e+04 1.14173e+01 6.29509e+01 -8.92911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41899e+04 -1.49532e+04 -1.23622e+05 3.05555e+04 -9.30661e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 -2.52488e+01 1.92271e-04 DD step 4494999 load imb.: force 4.9% Step Time Lambda 4495000 89900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24950e+03 1.19815e+04 3.31678e+01 4.12401e+01 -8.91828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41439e+04 -1.52391e+04 -1.23260e+05 3.07649e+04 -9.24954e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 3.29875e+00 1.94298e-04 DD step 4499999 load imb.: force 4.4% Step Time Lambda 4500000 90000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01441e+03 1.19526e+04 2.51145e+01 4.66282e+01 -8.97822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.52022e+04 -1.24014e+05 3.06205e+04 -9.33938e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 3.67301e+01 1.99551e-04 DD step 4504999 load imb.: force 1.4% Step Time Lambda 4505000 90100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10174e+03 1.16838e+04 1.64765e+01 6.08232e+01 -8.94914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39635e+04 -1.50132e+04 -1.23605e+05 3.06499e+04 -9.29554e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 -3.31528e+01 1.84253e-04 DD step 4509999 load imb.: force 3.2% Step Time Lambda 4510000 90200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11099e+03 1.19233e+04 1.35388e+01 5.50526e+01 -8.93495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36307e+04 -1.51042e+04 -1.22981e+05 3.03688e+04 -9.26127e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 -7.12639e+01 1.92210e-04 DD step 4514999 load imb.: force 3.7% Step Time Lambda 4515000 90300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07536e+03 1.17859e+04 2.81451e+01 5.84671e+01 -8.93831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34097e+04 -1.49934e+04 -1.22838e+05 3.07377e+04 -9.21006e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 2.37823e+01 1.94758e-04 DD step 4519999 load imb.: force 2.1% Step Time Lambda 4520000 90400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84103e+03 1.18811e+04 6.79945e+00 5.46997e+01 -8.91123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38033e+04 -1.48988e+04 -1.23031e+05 3.01982e+04 -9.28325e+04 Temperature Pressure (bar) Constr. rmsd 2.95765e+02 -1.04459e+02 1.92732e-04 DD step 4524999 load imb.: force 2.0% Step Time Lambda 4525000 90500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96238e+03 1.18581e+04 1.85089e+01 5.28124e+01 -8.90797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30663e+04 -1.50234e+04 -1.22278e+05 3.01531e+04 -9.21246e+04 Temperature Pressure (bar) Constr. rmsd 2.95322e+02 6.13293e+01 1.86108e-04 DD step 4529999 load imb.: force 5.7% Step Time Lambda 4530000 90600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90229e+03 1.18714e+04 1.22761e+01 6.80635e+01 -8.92837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42649e+04 -1.49373e+04 -1.23632e+05 3.06049e+04 -9.30269e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 -5.13071e+01 1.90094e-04 DD step 4534999 load imb.: force 2.9% Step Time Lambda 4535000 90700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97876e+03 1.17812e+04 1.73558e+01 8.02177e+01 -8.92293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42969e+04 -1.49654e+04 -1.23634e+05 3.03778e+04 -9.32563e+04 Temperature Pressure (bar) Constr. rmsd 2.97523e+02 -3.21439e+01 1.98748e-04 DD step 4539999 load imb.: force 3.6% Step Time Lambda 4540000 90800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99676e+03 1.20344e+04 1.54473e+01 5.80651e+01 -8.94957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40902e+04 -1.49961e+04 -1.23477e+05 3.02035e+04 -9.32738e+04 Temperature Pressure (bar) Constr. rmsd 2.95816e+02 -3.25352e+01 2.09012e-04 DD step 4544999 load imb.: force 3.1% Step Time Lambda 4545000 90900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17387e+03 1.17438e+04 3.39009e+01 6.20258e+01 -8.91594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39668e+04 -1.49128e+04 -1.23025e+05 3.05317e+04 -9.24937e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 6.94198e+01 1.99986e-04 DD step 4549999 load imb.: force 2.9% Step Time Lambda 4550000 91000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22017e+03 1.18864e+04 2.45175e+01 7.05230e+01 -8.94837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40460e+04 -1.50602e+04 -1.23388e+05 3.05939e+04 -9.27945e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 2.92175e+01 1.98356e-04 DD step 4554999 load imb.: force 1.7% Step Time Lambda 4555000 91100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97479e+03 1.18989e+04 1.78262e+01 5.18022e+01 -8.93555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39532e+04 -1.50206e+04 -1.23386e+05 3.07783e+04 -9.26077e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 5.85316e+01 2.03445e-04 DD step 4559999 load imb.: force 3.8% Step Time Lambda 4560000 91200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04361e+03 1.18767e+04 1.39901e+01 5.39447e+01 -8.85332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41006e+04 -1.51077e+04 -1.22753e+05 3.05749e+04 -9.21783e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 3.60919e+01 1.97502e-04 DD step 4564999 load imb.: force 2.3% Step Time Lambda 4565000 91300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91177e+03 1.19312e+04 2.47237e+01 6.66578e+01 -8.94230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35023e+04 -1.48259e+04 -1.22817e+05 3.05857e+04 -9.22312e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 -2.86579e+01 1.88422e-04 DD step 4569999 load imb.: force 1.9% Step Time Lambda 4570000 91400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15089e+03 1.17293e+04 1.75112e+01 4.29899e+01 -8.98661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32566e+04 -1.50366e+04 -1.23219e+05 3.05533e+04 -9.26652e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 4.19821e+01 1.99261e-04 DD step 4574999 load imb.: force 2.9% Step Time Lambda 4575000 91500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12449e+03 1.18034e+04 2.31225e+01 7.11287e+01 -8.92895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37750e+04 -1.50623e+04 -1.23105e+05 3.07143e+04 -9.23904e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 1.31205e+01 2.00540e-04 DD step 4579999 load imb.: force 3.5% Step Time Lambda 4580000 91600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85159e+03 1.17764e+04 2.60263e+01 6.34327e+01 -8.92753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.48733e+04 -1.23352e+05 3.09143e+04 -9.24380e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 1.21502e+01 1.91659e-04 DD step 4584999 load imb.: force 2.6% Step Time Lambda 4585000 91700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09765e+03 1.17878e+04 9.06353e+00 6.66665e+01 -8.90304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38303e+04 -1.49906e+04 -1.22890e+05 3.04016e+04 -9.24884e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 6.81376e+01 1.95668e-04 DD step 4589999 load imb.: force 2.6% Step Time Lambda 4590000 91800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17776e+03 1.18073e+04 2.15980e+01 4.60305e+01 -8.91571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42878e+04 -1.51073e+04 -1.23500e+05 3.04843e+04 -9.30152e+04 Temperature Pressure (bar) Constr. rmsd 2.98567e+02 9.47886e+00 1.96769e-04 DD step 4594999 load imb.: force 2.3% Step Time Lambda 4595000 91900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15889e+03 1.19618e+04 1.48859e+01 6.50895e+01 -9.00787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40512e+04 -1.52864e+04 -1.24216e+05 3.04425e+04 -9.37731e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 -7.66202e+01 1.90882e-04 DD step 4599999 load imb.: force 2.0% Step Time Lambda 4600000 92000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24295e+03 1.18758e+04 1.46164e+01 6.93688e+01 -8.95682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42849e+04 -1.50829e+04 -1.23733e+05 3.06911e+04 -9.30422e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 -2.92557e+01 1.90504e-04 DD step 4604999 load imb.: force 2.0% Step Time Lambda 4605000 92100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90190e+03 1.17396e+04 7.57456e+00 5.79585e+01 -8.91511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41380e+04 -1.50878e+04 -1.23670e+05 3.03248e+04 -9.33450e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 4.49510e+01 2.00814e-04 DD step 4609999 load imb.: force 1.7% Step Time Lambda 4610000 92200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13283e+03 1.20848e+04 8.48297e+00 7.44400e+01 -8.86769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40086e+04 -1.50646e+04 -1.22450e+05 3.02373e+04 -9.22124e+04 Temperature Pressure (bar) Constr. rmsd 2.96147e+02 -2.36127e+01 2.00804e-04 DD step 4614999 load imb.: force 2.3% Step Time Lambda 4615000 92300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31665e+03 1.15511e+04 9.73435e+00 4.34977e+01 -8.98718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36163e+04 -1.51252e+04 -1.23692e+05 3.03973e+04 -9.32950e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 -3.88345e+01 1.95516e-04 Writing checkpoint, step 4619855 at Fri Mar 6 22:49:23 2015 DD step 4619999 load imb.: force 2.5% Step Time Lambda 4620000 92400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.18755e+04 1.51730e+01 5.23089e+01 -8.92107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38111e+04 -1.50321e+04 -1.23080e+05 3.06680e+04 -9.24120e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 4.72198e+01 1.88904e-04 DD step 4624999 load imb.: force 1.7% Step Time Lambda 4625000 92500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05667e+03 1.18008e+04 1.28882e+01 5.11216e+01 -8.89712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38271e+04 -1.51042e+04 -1.22981e+05 3.08669e+04 -9.21142e+04 Temperature Pressure (bar) Constr. rmsd 3.02313e+02 3.31031e+01 1.90076e-04 DD step 4629999 load imb.: force 2.0% Step Time Lambda 4630000 92600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22388e+03 1.19561e+04 2.57651e+01 5.06280e+01 -8.93446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34971e+04 -1.50783e+04 -1.22664e+05 3.02350e+04 -9.24286e+04 Temperature Pressure (bar) Constr. rmsd 2.96125e+02 8.32079e+00 1.91668e-04 DD step 4634999 load imb.: force 2.2% Step Time Lambda 4635000 92700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06053e+03 1.18089e+04 1.51568e+01 4.77309e+01 -8.91720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37611e+04 -1.50112e+04 -1.23012e+05 2.98414e+04 -9.31706e+04 Temperature Pressure (bar) Constr. rmsd 2.92270e+02 -5.48420e+01 1.93064e-04 DD step 4639999 load imb.: force 1.3% Step Time Lambda 4640000 92800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91151e+03 1.19473e+04 1.80843e+01 7.12888e+01 -8.90457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42531e+04 -1.50560e+04 -1.23407e+05 3.06005e+04 -9.28061e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 -7.72361e+01 1.99074e-04 DD step 4644999 load imb.: force 4.7% Step Time Lambda 4645000 92900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92889e+03 1.18896e+04 1.36268e+01 6.07122e+01 -8.90016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40574e+04 -1.48617e+04 -1.23028e+05 3.09386e+04 -9.20893e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 7.81475e+01 1.97611e-04 DD step 4649999 load imb.: force 2.1% Step Time Lambda 4650000 93000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19310e+03 1.18780e+04 1.89587e+01 7.48742e+01 -8.88310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42090e+04 -1.51192e+04 -1.22994e+05 3.06669e+04 -9.23274e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 5.06818e+01 1.98035e-04 DD step 4654999 load imb.: force 2.5% Step Time Lambda 4655000 93100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14697e+03 1.20376e+04 1.29387e+01 4.89063e+01 -8.92811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45953e+04 -1.52145e+04 -1.23844e+05 3.06987e+04 -9.31457e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 3.16884e+01 2.03171e-04 DD step 4659999 load imb.: force 2.4% Step Time Lambda 4660000 93200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00180e+03 1.18524e+04 2.05325e+01 6.30611e+01 -8.88104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41133e+04 -1.50558e+04 -1.23042e+05 3.05019e+04 -9.25399e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 -4.26882e+01 1.95667e-04 DD step 4664999 load imb.: force 2.5% Step Time Lambda 4665000 93300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15574e+03 1.19254e+04 2.59695e+01 5.74081e+01 -8.93190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40304e+04 -1.51007e+04 -1.23286e+05 3.03688e+04 -9.29168e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 3.75099e+01 1.90794e-04 DD step 4669999 load imb.: force 1.9% Step Time Lambda 4670000 93400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02083e+03 1.20412e+04 1.03458e+01 5.35947e+01 -8.94781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40176e+04 -1.50192e+04 -1.23389e+05 3.01824e+04 -9.32065e+04 Temperature Pressure (bar) Constr. rmsd 2.95610e+02 7.15982e+01 1.98525e-04 DD step 4674999 load imb.: force 2.7% Step Time Lambda 4675000 93500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07159e+03 1.19828e+04 2.17453e+01 7.19264e+01 -8.87589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40152e+04 -1.51442e+04 -1.22770e+05 3.09147e+04 -9.18555e+04 Temperature Pressure (bar) Constr. rmsd 3.02782e+02 -1.39366e+01 1.92912e-04 DD step 4679999 load imb.: force 5.4% Step Time Lambda 4680000 93600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13340e+03 1.19445e+04 1.57097e+01 6.59450e+01 -9.00294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35434e+04 -1.50338e+04 -1.23447e+05 3.05867e+04 -9.28604e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 3.97058e+01 1.92961e-04 DD step 4684999 load imb.: force 1.8% Step Time Lambda 4685000 93700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08236e+03 1.19918e+04 2.00426e+01 7.26159e+01 -8.87988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43808e+04 -1.51790e+04 -1.23192e+05 3.05486e+04 -9.26432e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 4.66692e+01 2.00375e-04 DD step 4689999 load imb.: force 3.0% Step Time Lambda 4690000 93800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85534e+03 1.19745e+04 2.81421e+01 6.47462e+01 -8.92620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.49213e+04 -1.23331e+05 3.06045e+04 -9.27270e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 -7.62729e+01 1.88588e-04 DD step 4694999 load imb.: force 4.0% Step Time Lambda 4695000 93900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97627e+03 1.20907e+04 1.33554e+01 5.79314e+01 -8.91007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38377e+04 -1.49322e+04 -1.22732e+05 3.07636e+04 -9.19687e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 -1.49478e+01 2.05149e-04 DD step 4699999 load imb.: force 1.9% Step Time Lambda 4700000 94000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09797e+03 1.18131e+04 1.51644e+01 6.10159e+01 -8.95419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41242e+04 -1.50935e+04 -1.23772e+05 3.08358e+04 -9.29365e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 -3.83496e+01 2.00492e-04 DD step 4704999 load imb.: force 5.8% Step Time Lambda 4705000 94100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04962e+03 1.19627e+04 9.91578e+00 5.94619e+01 -8.95328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.50618e+04 -1.23467e+05 3.04417e+04 -9.30248e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 5.20180e+01 1.98337e-04 DD step 4709999 load imb.: force 1.1% Step Time Lambda 4710000 94200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08074e+03 1.21419e+04 2.56514e+01 5.82373e+01 -8.93941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.51518e+04 -1.23984e+05 3.06713e+04 -9.33124e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -1.30848e+01 2.05815e-04 DD step 4714999 load imb.: force 2.3% Step Time Lambda 4715000 94300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96978e+03 1.21267e+04 2.23832e+01 5.25954e+01 -8.91240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44914e+04 -1.50883e+04 -1.23532e+05 3.04451e+04 -9.30871e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 3.06932e+01 1.95847e-04 DD step 4719999 load imb.: force 4.0% Step Time Lambda 4720000 94400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99496e+03 1.18040e+04 1.42713e+01 6.31707e+01 -8.93333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42269e+04 -1.50450e+04 -1.23729e+05 3.05257e+04 -9.32031e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 7.22887e+01 2.02523e-04 DD step 4724999 load imb.: force 2.4% Step Time Lambda 4725000 94500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96769e+03 1.19904e+04 2.62324e+01 9.72307e+01 -8.96195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44129e+04 -1.49472e+04 -1.23898e+05 3.04533e+04 -9.34448e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 3.95950e+01 2.09163e-04 DD step 4729999 load imb.: force 1.2% Step Time Lambda 4730000 94600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10321e+03 1.19319e+04 1.85392e+01 6.02443e+01 -8.95856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36092e+04 -1.50772e+04 -1.23158e+05 3.09016e+04 -9.22566e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 -9.35505e+01 2.18610e-04 DD step 4734999 load imb.: force 3.0% Step Time Lambda 4735000 94700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10243e+03 1.19101e+04 4.27647e+01 8.32871e+01 -8.90187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43843e+04 -1.50960e+04 -1.23360e+05 3.07229e+04 -9.26376e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 1.12709e+02 2.00804e-04 DD step 4739999 load imb.: force 2.1% Step Time Lambda 4740000 94800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19412e+03 1.18474e+04 1.18938e+01 6.38403e+01 -8.91387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39614e+04 -1.49143e+04 -1.22897e+05 3.07947e+04 -9.21025e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 -7.65470e-01 1.92953e-04 DD step 4744999 load imb.: force 3.6% Step Time Lambda 4745000 94900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95383e+03 1.20272e+04 2.08682e+01 4.75439e+01 -8.90348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.50035e+04 -1.23209e+05 3.04840e+04 -9.27254e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 8.10205e+01 2.05851e-04 DD step 4749999 load imb.: force 2.2% Step Time Lambda 4750000 95000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05251e+03 1.22405e+04 7.96475e+00 5.62616e+01 -8.89941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43383e+04 -1.50819e+04 -1.23057e+05 3.05716e+04 -9.24855e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 5.45901e+01 1.90751e-04 DD step 4754999 load imb.: force 2.0% Step Time Lambda 4755000 95100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30968e+03 1.18202e+04 1.29592e+01 4.90976e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43411e+04 -1.49857e+04 -1.23528e+05 2.99808e+04 -9.35475e+04 Temperature Pressure (bar) Constr. rmsd 2.93635e+02 -1.32938e+01 2.06751e-04 DD step 4759999 load imb.: force 1.8% Step Time Lambda 4760000 95200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90013e+03 1.18679e+04 2.41709e+01 6.55887e+01 -8.94100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40617e+04 -1.50033e+04 -1.23617e+05 3.07798e+04 -9.28374e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 4.04244e+01 1.96116e-04 DD step 4764999 load imb.: force 3.9% Step Time Lambda 4765000 95300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10938e+03 1.17891e+04 1.63936e+01 9.01577e+01 -8.89171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34861e+04 -1.49502e+04 -1.22348e+05 3.12596e+04 -9.10888e+04 Temperature Pressure (bar) Constr. rmsd 3.06160e+02 -8.87469e+01 2.00669e-04 DD step 4769999 load imb.: force 2.7% Step Time Lambda 4770000 95400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07648e+03 1.19860e+04 8.51586e+00 5.30379e+01 -8.87505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42211e+04 -1.50660e+04 -1.22914e+05 3.09003e+04 -9.20133e+04 Temperature Pressure (bar) Constr. rmsd 3.02641e+02 1.92276e+01 1.94618e-04 DD step 4774999 load imb.: force 3.3% Step Time Lambda 4775000 95500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05954e+03 1.19339e+04 1.81161e+01 7.87179e+01 -8.92226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39373e+04 -1.50694e+04 -1.23139e+05 3.10505e+04 -9.20886e+04 Temperature Pressure (bar) Constr. rmsd 3.04112e+02 -9.75133e+00 1.88766e-04 DD step 4779999 load imb.: force 2.1% Step Time Lambda 4780000 95600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16860e+03 1.21142e+04 3.50337e+01 8.59309e+01 -8.92717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44516e+04 -1.50501e+04 -1.23370e+05 3.07335e+04 -9.26361e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 1.50674e+01 1.99031e-04 DD step 4784999 load imb.: force 2.2% Step Time Lambda 4785000 95700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11401e+03 1.18873e+04 1.25090e+01 7.68956e+01 -8.93115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39829e+04 -1.50367e+04 -1.23240e+05 3.09819e+04 -9.22586e+04 Temperature Pressure (bar) Constr. rmsd 3.03440e+02 4.87098e+01 1.92003e-04 DD step 4789999 load imb.: force 2.3% Step Time Lambda 4790000 95800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03614e+03 1.17769e+04 2.00816e+01 5.07160e+01 -8.96216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35596e+04 -1.48670e+04 -1.23164e+05 3.05609e+04 -9.26035e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 1.09587e+01 1.91179e-04 DD step 4794999 load imb.: force 1.7% Step Time Lambda 4795000 95900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91967e+03 1.19164e+04 2.09664e+01 5.47935e+01 -8.96497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29754e+04 -1.49972e+04 -1.22710e+05 3.07665e+04 -9.19439e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 -3.35161e+01 1.99991e-04 DD step 4799999 load imb.: force 4.7% Step Time Lambda 4800000 96000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11107e+03 1.18447e+04 2.99966e+01 6.73154e+01 -8.96455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39494e+04 -1.51091e+04 -1.23651e+05 2.99664e+04 -9.36845e+04 Temperature Pressure (bar) Constr. rmsd 2.93494e+02 -2.80328e+01 1.95354e-04 DD step 4804999 load imb.: force 4.1% Step Time Lambda 4805000 96100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03807e+03 1.18585e+04 3.47201e+01 4.27024e+01 -8.96367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37737e+04 -1.50433e+04 -1.23480e+05 3.04799e+04 -9.29997e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 4.03612e+01 1.88279e-04 DD step 4809999 load imb.: force 1.5% Step Time Lambda 4810000 96200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91886e+03 1.18173e+04 1.94962e+01 5.52832e+01 -9.01398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35478e+04 -1.50207e+04 -1.23897e+05 3.08245e+04 -9.30728e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 -6.53900e+01 1.93571e-04 DD step 4814999 load imb.: force 1.8% Step Time Lambda 4815000 96300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95755e+03 1.17590e+04 1.42734e+01 5.72183e+01 -8.91373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.48708e+04 -1.23271e+05 3.10128e+04 -9.22577e+04 Temperature Pressure (bar) Constr. rmsd 3.03743e+02 6.38190e+01 2.00648e-04 Writing checkpoint, step 4819450 at Fri Mar 6 23:04:23 2015 DD step 4819999 load imb.: force 1.0% Step Time Lambda 4820000 96400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96804e+03 1.21162e+04 3.30699e+01 5.60941e+01 -8.87907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38554e+04 -1.50959e+04 -1.22569e+05 3.00617e+04 -9.25069e+04 Temperature Pressure (bar) Constr. rmsd 2.94428e+02 9.53616e+00 1.94802e-04 DD step 4824999 load imb.: force 2.5% Step Time Lambda 4825000 96500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06093e+03 1.19225e+04 1.40304e+01 7.32235e+01 -8.99490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38876e+04 -1.50225e+04 -1.23788e+05 3.04603e+04 -9.33281e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 3.40029e+01 1.98896e-04 DD step 4829999 load imb.: force 2.5% Step Time Lambda 4830000 96600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03115e+03 1.18172e+04 2.22011e+01 6.44226e+01 -8.94910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37328e+04 -1.49791e+04 -1.23268e+05 3.04964e+04 -9.27716e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 -3.03040e+01 2.07543e-04 DD step 4834999 load imb.: force 1.7% Step Time Lambda 4835000 96700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10868e+03 1.19242e+04 1.71325e+01 4.18293e+01 -8.94130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42440e+04 -1.51266e+04 -1.23692e+05 3.05031e+04 -9.31887e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 -8.77400e+01 2.01269e-04 DD step 4839999 load imb.: force 3.1% Step Time Lambda 4840000 96800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77886e+03 1.19932e+04 2.40464e+01 4.88279e+01 -8.90686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37445e+04 -1.49782e+04 -1.22946e+05 3.02348e+04 -9.27116e+04 Temperature Pressure (bar) Constr. rmsd 2.96123e+02 -1.50589e+01 1.93689e-04 DD step 4844999 load imb.: force 1.3% Step Time Lambda 4845000 96900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05855e+03 1.19170e+04 7.31050e+00 6.35033e+01 -8.93800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36658e+04 -1.49510e+04 -1.22950e+05 3.09301e+04 -9.20204e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 -1.06018e+02 2.05112e-04 DD step 4849999 load imb.: force 3.0% Step Time Lambda 4850000 97000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.18818e+04 2.29875e+01 6.80279e+01 -8.91616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39343e+04 -1.50515e+04 -1.23190e+05 3.10191e+04 -9.21710e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 -6.35309e+01 1.95132e-04 DD step 4854999 load imb.: force 2.9% Step Time Lambda 4855000 97100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26392e+03 1.17932e+04 2.45243e+01 6.63133e+01 -8.96297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35836e+04 -1.50265e+04 -1.23092e+05 3.08302e+04 -9.22616e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 -8.40380e+01 1.88270e-04 DD step 4859999 load imb.: force 2.8% Step Time Lambda 4860000 97200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10157e+03 1.19626e+04 4.20989e+01 6.79173e+01 -8.97922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36107e+04 -1.49942e+04 -1.23223e+05 3.00344e+04 -9.31885e+04 Temperature Pressure (bar) Constr. rmsd 2.94160e+02 -1.21377e+00 2.03610e-04 DD step 4864999 load imb.: force 2.5% Step Time Lambda 4865000 97300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88027e+03 1.17697e+04 1.85109e+01 7.75726e+01 -8.97726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39046e+04 -1.47855e+04 -1.23717e+05 3.03763e+04 -9.33403e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 1.59834e+01 1.91581e-04 DD step 4869999 load imb.: force 1.6% Step Time Lambda 4870000 97400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93226e+03 1.17513e+04 4.24131e+01 8.60236e+01 -8.88503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31177e+04 -1.48093e+04 -1.21965e+05 3.07422e+04 -9.12231e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -1.50088e+01 1.97287e-04 DD step 4874999 load imb.: force 3.5% Step Time Lambda 4875000 97500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88386e+03 1.21031e+04 1.89905e+01 8.22602e+01 -8.91866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41574e+04 -1.50771e+04 -1.23333e+05 3.10588e+04 -9.22741e+04 Temperature Pressure (bar) Constr. rmsd 3.04193e+02 -4.92051e+00 1.93708e-04 DD step 4879999 load imb.: force 2.2% Step Time Lambda 4880000 97600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11616e+03 1.17710e+04 2.15654e+01 6.65682e+01 -8.91483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.50889e+04 -1.23711e+05 3.04373e+04 -9.32736e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 2.38252e+01 1.79914e-04 DD step 4884999 load imb.: force 2.8% Step Time Lambda 4885000 97700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15314e+03 1.18599e+04 2.15701e+01 4.45464e+01 -8.92032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34960e+04 -1.49199e+04 -1.22540e+05 3.01814e+04 -9.23587e+04 Temperature Pressure (bar) Constr. rmsd 2.95600e+02 5.90481e+00 1.93054e-04 DD step 4889999 load imb.: force 3.5% Step Time Lambda 4890000 97800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15059e+03 1.17835e+04 1.83231e+01 6.09758e+01 -8.94388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31813e+04 -1.50008e+04 -1.22607e+05 3.06993e+04 -9.19082e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 6.69016e+01 1.97695e-04 DD step 4894999 load imb.: force 1.6% Step Time Lambda 4895000 97900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91381e+03 1.20999e+04 2.38354e+01 6.17477e+01 -8.96551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34777e+04 -1.49586e+04 -1.22992e+05 3.12940e+04 -9.16981e+04 Temperature Pressure (bar) Constr. rmsd 3.06496e+02 -7.93503e+01 2.00519e-04 DD step 4899999 load imb.: force 2.4% Step Time Lambda 4900000 98000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92546e+03 1.17784e+04 2.71323e+01 6.94315e+01 -8.93164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39328e+04 -1.50680e+04 -1.23517e+05 3.04710e+04 -9.30458e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 -5.51361e+01 2.05320e-04 DD step 4904999 load imb.: force 3.4% Step Time Lambda 4905000 98100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05029e+03 1.18074e+04 1.89642e+01 4.41714e+01 -8.89890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34775e+04 -1.49368e+04 -1.22482e+05 3.06233e+04 -9.18591e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 2.34535e+01 1.93604e-04 DD step 4909999 load imb.: force 4.5% Step Time Lambda 4910000 98200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29481e+03 1.18409e+04 1.91395e+01 6.82776e+01 -8.97787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41264e+04 -1.50713e+04 -1.23753e+05 3.09459e+04 -9.28073e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 7.62186e+01 2.06904e-04 DD step 4914999 load imb.: force 2.6% Step Time Lambda 4915000 98300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10085e+03 1.19982e+04 2.32382e+01 5.09925e+01 -8.90900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43098e+04 -1.51225e+04 -1.23349e+05 3.02930e+04 -9.30561e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 8.84580e+01 1.91592e-04 DD step 4919999 load imb.: force 3.7% Step Time Lambda 4920000 98400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04841e+03 1.18267e+04 2.89836e+01 8.24293e+01 -8.89784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36678e+04 -1.49257e+04 -1.22585e+05 3.05944e+04 -9.19910e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 6.07448e+01 1.97347e-04 DD step 4924999 load imb.: force 2.7% Step Time Lambda 4925000 98500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15980e+03 1.18174e+04 1.65740e+01 5.86088e+01 -8.95216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39381e+04 -1.50906e+04 -1.23498e+05 3.08532e+04 -9.26448e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 7.04323e+01 2.01221e-04 DD step 4929999 load imb.: force 2.1% Step Time Lambda 4930000 98600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06160e+03 1.19453e+04 2.29763e+01 6.62667e+01 -8.92003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38130e+04 -1.51680e+04 -1.23085e+05 3.04977e+04 -9.25875e+04 Temperature Pressure (bar) Constr. rmsd 2.98697e+02 -1.07932e+02 2.12861e-04 DD step 4934999 load imb.: force 1.5% Step Time Lambda 4935000 98700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15174e+03 1.21234e+04 3.40714e+01 5.58248e+01 -8.88658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49682e+04 -1.51677e+04 -1.23637e+05 3.07447e+04 -9.28920e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 -1.31919e+01 1.98768e-04 DD step 4939999 load imb.: force 1.4% Step Time Lambda 4940000 98800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09303e+03 1.19776e+04 2.24840e+01 7.22876e+01 -8.97420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41685e+04 -1.51321e+04 -1.23877e+05 3.05171e+04 -9.33602e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 4.72414e+01 1.97826e-04 DD step 4944999 load imb.: force 5.1% Step Time Lambda 4945000 98900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83377e+03 1.18552e+04 1.40644e+01 4.80537e+01 -8.91509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42540e+04 -1.50204e+04 -1.23674e+05 3.04011e+04 -9.32730e+04 Temperature Pressure (bar) Constr. rmsd 2.97752e+02 -1.89197e+01 2.00125e-04 DD step 4949999 load imb.: force 2.9% Step Time Lambda 4950000 99000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17166e+03 1.16220e+04 1.05873e+01 7.50944e+01 -8.85427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39622e+04 -1.49420e+04 -1.22568e+05 3.09994e+04 -9.15682e+04 Temperature Pressure (bar) Constr. rmsd 3.03611e+02 6.12995e+01 1.95338e-04 DD step 4954999 load imb.: force 4.8% Step Time Lambda 4955000 99100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29521e+03 1.20684e+04 2.01145e+01 6.96841e+01 -8.95454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45297e+04 -1.51379e+04 -1.23760e+05 3.04543e+04 -9.33053e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 8.77119e+01 1.93957e-04 DD step 4959999 load imb.: force 1.4% Step Time Lambda 4960000 99200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15311e+03 1.17855e+04 1.60348e+01 6.74593e+01 -8.88550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40971e+04 -1.50875e+04 -1.23018e+05 3.12063e+04 -9.18112e+04 Temperature Pressure (bar) Constr. rmsd 3.05638e+02 7.45228e+01 2.04779e-04 DD step 4964999 load imb.: force 2.1% Step Time Lambda 4965000 99300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09547e+03 1.19220e+04 2.47975e+01 4.68694e+01 -8.93895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41712e+04 -1.50210e+04 -1.23493e+05 3.07478e+04 -9.27447e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 2.73728e+01 1.91183e-04 DD step 4969999 load imb.: force 2.5% Step Time Lambda 4970000 99400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29986e+03 1.19640e+04 2.02408e+01 5.12876e+01 -8.92313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48723e+04 -1.53181e+04 -1.24086e+05 3.05003e+04 -9.35861e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 1.19787e+02 2.06806e-04 DD step 4974999 load imb.: force 1.6% Step Time Lambda 4975000 99500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16523e+03 1.19099e+04 1.42909e+01 5.38626e+01 -8.94353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41597e+04 -1.50980e+04 -1.23550e+05 3.07261e+04 -9.28236e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 -3.77112e+01 2.06421e-04 DD step 4979999 load imb.: force 3.7% Step Time Lambda 4980000 99600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93538e+03 1.17525e+04 1.06655e+01 5.68321e+01 -8.92589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37266e+04 -1.50371e+04 -1.23267e+05 3.02629e+04 -9.30043e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 -6.56269e+01 1.95481e-04 DD step 4984999 load imb.: force 2.7% Step Time Lambda 4985000 99700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88607e+03 1.22137e+04 1.27635e+01 4.71077e+01 -8.92581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40877e+04 -1.51413e+04 -1.23327e+05 3.05849e+04 -9.27426e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 1.88061e+01 1.81268e-04 DD step 4989999 load imb.: force 4.1% Step Time Lambda 4990000 99800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22235e+03 1.19126e+04 1.40817e+01 6.33364e+01 -8.97613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38055e+04 -1.50933e+04 -1.23448e+05 3.06777e+04 -9.27700e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 -6.91824e+01 1.91067e-04 DD step 4994999 load imb.: force 0.9% Step Time Lambda 4995000 99900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04978e+03 1.19812e+04 1.51176e+01 7.10066e+01 -8.92825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41331e+04 -1.49588e+04 -1.23257e+05 3.05394e+04 -9.27179e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 -5.91042e+01 2.02797e-04 DD step 4999999 load imb.: force 2.7% Step Time Lambda 5000000 100000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13220e+03 1.19459e+04 1.19316e+01 6.53541e+01 -8.90350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47606e+04 -1.51480e+04 -1.23788e+05 3.06595e+04 -9.31288e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 1.17610e+02 1.94256e-04 DD step 5004999 load imb.: force 3.5% Step Time Lambda 5005000 100100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97807e+03 1.19455e+04 1.25900e+01 6.79661e+01 -8.88940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42994e+04 -1.50077e+04 -1.23197e+05 3.06094e+04 -9.25877e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 6.28593e+01 1.99514e-04 DD step 5009999 load imb.: force 1.3% Step Time Lambda 5010000 100200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89689e+03 1.17584e+04 1.39175e+01 4.26633e+01 -8.86322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39779e+04 -1.48745e+04 -1.22773e+05 3.02516e+04 -9.25212e+04 Temperature Pressure (bar) Constr. rmsd 2.96287e+02 -3.54020e+00 1.94989e-04 DD step 5014999 load imb.: force 1.5% Step Time Lambda 5015000 100300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85165e+03 1.17265e+04 1.45540e+01 5.97028e+01 -8.91473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34670e+04 -1.48291e+04 -1.22791e+05 3.04766e+04 -9.23143e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 1.00462e+02 1.96335e-04 Writing checkpoint, step 5019125 at Fri Mar 6 23:19:23 2015 DD step 5019999 load imb.: force 3.8% Step Time Lambda 5020000 100400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17983e+03 1.19684e+04 2.50870e+01 5.59097e+01 -8.96441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40720e+04 -1.50348e+04 -1.23522e+05 3.07816e+04 -9.27400e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 5.80506e+01 2.15447e-04 DD step 5024999 load imb.: force 2.4% Step Time Lambda 5025000 100500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83932e+03 1.18610e+04 1.26902e+01 6.42349e+01 -8.93148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32549e+04 -1.48936e+04 -1.22686e+05 3.06589e+04 -9.20271e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 -5.37147e+01 2.00936e-04 DD step 5029999 load imb.: force 3.8% Step Time Lambda 5030000 100600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03897e+03 1.19194e+04 1.22228e+01 5.89102e+01 -8.99212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41181e+04 -1.49653e+04 -1.23975e+05 3.10238e+04 -9.29513e+04 Temperature Pressure (bar) Constr. rmsd 3.03850e+02 -1.23810e+01 1.83226e-04 DD step 5034999 load imb.: force 3.4% Step Time Lambda 5035000 100700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93604e+03 1.18358e+04 3.46698e+01 6.33409e+01 -8.91281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36270e+04 -1.49326e+04 -1.22818e+05 3.07820e+04 -9.20359e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 -8.68452e+01 1.93160e-04 DD step 5039999 load imb.: force 1.3% Step Time Lambda 5040000 100800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21211e+03 1.18219e+04 8.98645e+00 5.51491e+01 -8.91723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37472e+04 -1.50564e+04 -1.22878e+05 3.08470e+04 -9.20307e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 -6.59831e+01 2.03643e-04 DD step 5044999 load imb.: force 3.0% Step Time Lambda 5045000 100900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14095e+03 1.20062e+04 1.58418e+01 4.87183e+01 -8.94016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39409e+04 -1.50828e+04 -1.23214e+05 3.06559e+04 -9.25577e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 8.69355e+01 2.01476e-04 DD step 5049999 load imb.: force 1.9% Step Time Lambda 5050000 101000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01816e+03 1.18508e+04 2.40287e+01 6.99194e+01 -8.88119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.50630e+04 -1.23370e+05 3.10269e+04 -9.23435e+04 Temperature Pressure (bar) Constr. rmsd 3.03881e+02 -1.20782e+02 2.09392e-04 DD step 5054999 load imb.: force 4.6% Step Time Lambda 5055000 101100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21671e+03 1.21572e+04 1.64518e+01 5.81357e+01 -8.96259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41639e+04 -1.50262e+04 -1.23368e+05 3.07312e+04 -9.26364e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 4.27711e+01 1.99993e-04 DD step 5059999 load imb.: force 2.3% Step Time Lambda 5060000 101200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19998e+03 1.19594e+04 2.33768e+01 7.59649e+01 -8.93330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43634e+04 -1.49876e+04 -1.23425e+05 3.07004e+04 -9.27250e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 9.34597e+00 2.02560e-04 DD step 5064999 load imb.: force 2.1% Step Time Lambda 5065000 101300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12769e+03 1.20169e+04 1.62432e+01 4.57241e+01 -8.96135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38967e+04 -1.51802e+04 -1.23484e+05 3.08942e+04 -9.25898e+04 Temperature Pressure (bar) Constr. rmsd 3.02581e+02 -6.97600e+01 1.96079e-04 DD step 5069999 load imb.: force 2.1% Step Time Lambda 5070000 101400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00144e+03 1.18542e+04 1.84004e+01 6.31648e+01 -8.93840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46248e+04 -1.51432e+04 -1.24215e+05 3.06055e+04 -9.36092e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 4.95004e+01 1.91432e-04 DD step 5074999 load imb.: force 1.4% Step Time Lambda 5075000 101500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11743e+03 1.18130e+04 1.47109e+01 7.16922e+01 -8.98755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36814e+04 -1.49738e+04 -1.23514e+05 3.09619e+04 -9.25520e+04 Temperature Pressure (bar) Constr. rmsd 3.03244e+02 -1.57018e+01 1.95684e-04 DD step 5079999 load imb.: force 2.7% Step Time Lambda 5080000 101600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07185e+03 1.17925e+04 1.31116e+01 6.27179e+01 -8.90901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37820e+04 -1.49354e+04 -1.22867e+05 3.07997e+04 -9.20676e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 -1.04082e+02 1.97112e-04 DD step 5084999 load imb.: force 1.8% Step Time Lambda 5085000 101700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18758e+03 1.16961e+04 1.41157e+01 6.70705e+01 -8.93377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40853e+04 -1.50974e+04 -1.23556e+05 3.03122e+04 -9.32434e+04 Temperature Pressure (bar) Constr. rmsd 2.96881e+02 1.43923e+02 1.98367e-04 DD step 5089999 load imb.: force 2.9% Step Time Lambda 5090000 101800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02024e+03 1.17920e+04 1.83514e+01 5.27529e+01 -8.90706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41298e+04 -1.49311e+04 -1.23248e+05 3.05102e+04 -9.27379e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 3.78340e+01 1.91980e-04 DD step 5094999 load imb.: force 2.8% Step Time Lambda 5095000 101900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11723e+03 1.17560e+04 2.53145e+01 7.79170e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32950e+04 -1.48937e+04 -1.22530e+05 3.03783e+04 -9.21516e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 -4.14662e+01 1.88213e-04 DD step 5099999 load imb.: force 2.6% Step Time Lambda 5100000 102000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05684e+03 1.19108e+04 1.06479e+01 7.55759e+01 -8.93544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43015e+04 -1.50116e+04 -1.23614e+05 3.04629e+04 -9.31508e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 -1.92230e+01 2.02353e-04 DD step 5104999 load imb.: force 2.9% Step Time Lambda 5105000 102100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12170e+03 1.18689e+04 1.34530e+01 7.67996e+01 -8.93434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41186e+04 -1.50689e+04 -1.23450e+05 3.04699e+04 -9.29802e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 5.92761e+01 1.98506e-04 DD step 5109999 load imb.: force 2.0% Step Time Lambda 5110000 102200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01440e+03 1.19103e+04 2.38381e+01 8.61764e+01 -8.93507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33763e+04 -1.48531e+04 -1.22545e+05 3.05836e+04 -9.19617e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 2.82080e+01 2.00677e-04 DD step 5114999 load imb.: force 2.1% Step Time Lambda 5115000 102300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03710e+03 1.20743e+04 2.11395e+01 6.10478e+01 -8.93107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38918e+04 -1.50011e+04 -1.23010e+05 3.03719e+04 -9.26381e+04 Temperature Pressure (bar) Constr. rmsd 2.97466e+02 8.21266e+00 1.95773e-04 DD step 5119999 load imb.: force 2.5% Step Time Lambda 5120000 102400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02588e+03 1.16197e+04 1.85187e+01 7.09357e+01 -8.92756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39140e+04 -1.49283e+04 -1.23383e+05 3.07101e+04 -9.26728e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 9.83433e+01 1.84349e-04 DD step 5124999 load imb.: force 1.5% Step Time Lambda 5125000 102500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02896e+03 1.18576e+04 1.76522e+01 6.85305e+01 -8.95055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35300e+04 -1.49386e+04 -1.23001e+05 3.06243e+04 -9.23771e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 -1.76209e+01 1.94052e-04 DD step 5129999 load imb.: force 1.9% Step Time Lambda 5130000 102600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21336e+03 1.19089e+04 7.72803e+00 6.24478e+01 -9.00454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39908e+04 -1.51081e+04 -1.23952e+05 3.08465e+04 -9.31053e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 -8.55447e+01 1.93392e-04 DD step 5134999 load imb.: force 1.7% Step Time Lambda 5135000 102700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07677e+03 1.23782e+04 9.80834e+00 4.79787e+01 -8.90953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49591e+04 -1.52044e+04 -1.23746e+05 3.06894e+04 -9.30566e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -2.63001e+01 1.96695e-04 DD step 5139999 load imb.: force 2.2% Step Time Lambda 5140000 102800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99212e+03 1.22158e+04 1.55103e+01 6.12168e+01 -8.91160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.50615e+04 -1.23678e+05 3.09802e+04 -9.26981e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 -4.04811e+01 1.96551e-04 DD step 5144999 load imb.: force 2.0% Step Time Lambda 5145000 102900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03282e+03 1.19756e+04 2.48915e+01 7.59852e+01 -9.01369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37261e+04 -1.50514e+04 -1.23805e+05 3.05650e+04 -9.32401e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 -8.83980e+00 1.96227e-04 DD step 5149999 load imb.: force 1.7% Step Time Lambda 5150000 103000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12758e+03 1.17879e+04 1.79152e+01 3.62457e+01 -8.90973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44082e+04 -1.50824e+04 -1.23618e+05 3.12186e+04 -9.23997e+04 Temperature Pressure (bar) Constr. rmsd 3.05758e+02 -3.55638e+01 2.11813e-04 DD step 5154999 load imb.: force 0.8% Step Time Lambda 5155000 103100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05445e+03 1.20736e+04 8.46653e+00 8.50569e+01 -8.93465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47505e+04 -1.51547e+04 -1.24030e+05 3.08085e+04 -9.32215e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 3.33296e+01 1.97116e-04 DD step 5159999 load imb.: force 4.8% Step Time Lambda 5160000 103200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04501e+03 1.21070e+04 2.24261e+01 4.01950e+01 -8.95595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38327e+04 -1.50657e+04 -1.23243e+05 3.06919e+04 -9.25514e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 -1.75914e+01 2.06878e-04 DD step 5164999 load imb.: force 2.0% Step Time Lambda 5165000 103300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87192e+03 1.17143e+04 2.01706e+01 6.18236e+01 -8.93254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.49635e+04 -1.23680e+05 3.05342e+04 -9.31457e+04 Temperature Pressure (bar) Constr. rmsd 2.99055e+02 6.05136e+01 1.92614e-04 DD step 5169999 load imb.: force 2.3% Step Time Lambda 5170000 103400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05563e+03 1.18565e+04 1.39763e+01 6.14903e+01 -8.90447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37717e+04 -1.50151e+04 -1.22844e+05 3.06120e+04 -9.22318e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 5.74384e+01 1.97872e-04 DD step 5174999 load imb.: force 3.2% Step Time Lambda 5175000 103500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04035e+03 1.19596e+04 1.95219e+01 4.69773e+01 -8.93404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38918e+04 -1.49978e+04 -1.23164e+05 3.07036e+04 -9.24599e+04 Temperature Pressure (bar) Constr. rmsd 3.00714e+02 6.62620e+01 1.99120e-04 DD step 5179999 load imb.: force 1.1% Step Time Lambda 5180000 103600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95046e+03 1.19917e+04 1.23926e+01 7.64105e+01 -8.90648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39215e+04 -1.49934e+04 -1.22949e+05 3.09486e+04 -9.20002e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 9.35138e+01 1.91545e-04 DD step 5184999 load imb.: force 2.3% Step Time Lambda 5185000 103700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09711e+03 1.19557e+04 1.06542e+01 4.96607e+01 -8.92818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33681e+04 -1.49717e+04 -1.22508e+05 3.05705e+04 -9.19379e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -5.81212e+01 1.88180e-04 DD step 5189999 load imb.: force 2.4% Step Time Lambda 5190000 103800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07692e+03 1.17732e+04 2.23226e+01 6.25335e+01 -8.91344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38778e+04 -1.49857e+04 -1.23063e+05 3.05490e+04 -9.25139e+04 Temperature Pressure (bar) Constr. rmsd 2.99200e+02 2.31447e+01 2.00833e-04 DD step 5194999 load imb.: force 1.6% Step Time Lambda 5195000 103900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15872e+03 1.21397e+04 1.36999e+01 5.26861e+01 -8.95453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40858e+04 -1.50662e+04 -1.23333e+05 3.10560e+04 -9.22765e+04 Temperature Pressure (bar) Constr. rmsd 3.04166e+02 -9.25878e-02 2.04358e-04 DD step 5199999 load imb.: force 2.5% Step Time Lambda 5200000 104000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14861e+03 1.20917e+04 1.78393e+01 5.98184e+01 -8.94335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43398e+04 -1.52321e+04 -1.23687e+05 3.04317e+04 -9.32558e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 7.45672e+01 1.93732e-04 DD step 5204999 load imb.: force 2.4% Step Time Lambda 5205000 104100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98051e+03 1.18385e+04 2.38553e+01 5.28487e+01 -8.92615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37012e+04 -1.48245e+04 -1.22892e+05 3.10700e+04 -9.18216e+04 Temperature Pressure (bar) Constr. rmsd 3.04303e+02 -4.67065e+01 2.07732e-04 DD step 5209999 load imb.: force 1.3% Step Time Lambda 5210000 104200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01366e+03 1.20196e+04 8.78546e+00 4.58941e+01 -8.85114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32209e+04 -1.49342e+04 -1.21579e+05 3.10895e+04 -9.04890e+04 Temperature Pressure (bar) Constr. rmsd 3.04494e+02 -2.65102e+01 1.97799e-04 DD step 5214999 load imb.: force 3.0% Step Time Lambda 5215000 104300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92304e+03 1.18403e+04 1.36393e+01 6.34752e+01 -8.91489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43696e+04 -1.49407e+04 -1.23619e+05 3.05944e+04 -9.30244e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 2.82718e+01 1.88805e-04 Writing checkpoint, step 5218845 at Fri Mar 6 23:34:23 2015 DD step 5219999 load imb.: force 2.7% Step Time Lambda 5220000 104400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18462e+03 1.18306e+04 1.38445e+01 6.47835e+01 -8.97243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37178e+04 -1.50443e+04 -1.23393e+05 3.06936e+04 -9.26990e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 8.61846e+01 1.97892e-04 DD step 5224999 load imb.: force 4.7% Step Time Lambda 5225000 104500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20446e+03 1.18362e+04 2.45672e+01 5.86069e+01 -8.92933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30682e+04 -1.48544e+04 -1.22092e+05 3.06659e+04 -9.14260e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -6.32389e+01 1.88490e-04 DD step 5229999 load imb.: force 2.9% Step Time Lambda 5230000 104600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00478e+03 1.19025e+04 1.60988e+01 5.65522e+01 -8.91476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46371e+04 -1.50523e+04 -1.23857e+05 3.08442e+04 -9.30128e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 -1.82988e+01 1.98881e-04 DD step 5234999 load imb.: force 2.6% Step Time Lambda 5235000 104700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22801e+03 1.19685e+04 1.80214e+01 5.47865e+01 -8.94767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41729e+04 -1.51729e+04 -1.23553e+05 3.03757e+04 -9.31775e+04 Temperature Pressure (bar) Constr. rmsd 2.97503e+02 9.58898e+00 1.97444e-04 DD step 5239999 load imb.: force 2.9% Step Time Lambda 5240000 104800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97716e+03 1.21099e+04 1.23627e+01 6.65437e+01 -8.89611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43201e+04 -1.51716e+04 -1.23287e+05 3.08681e+04 -9.24187e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 -4.45534e+01 2.01435e-04 DD step 5244999 load imb.: force 3.2% Step Time Lambda 5245000 104900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21214e+03 1.18214e+04 8.37654e+00 6.55640e+01 -8.90196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38448e+04 -1.50649e+04 -1.22822e+05 3.09884e+04 -9.18334e+04 Temperature Pressure (bar) Constr. rmsd 3.03503e+02 -9.02090e+01 2.05921e-04 DD step 5249999 load imb.: force 3.1% Step Time Lambda 5250000 105000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27015e+03 1.20331e+04 3.54558e+01 5.25829e+01 -8.97241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38824e+04 -1.52811e+04 -1.23496e+05 3.10009e+04 -9.24953e+04 Temperature Pressure (bar) Constr. rmsd 3.03626e+02 3.72684e+01 1.97249e-04 DD step 5254999 load imb.: force 2.3% Step Time Lambda 5255000 105100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03926e+03 1.20944e+04 1.15234e+01 7.64334e+01 -8.92642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38978e+04 -1.50571e+04 -1.22997e+05 3.10557e+04 -9.19418e+04 Temperature Pressure (bar) Constr. rmsd 3.04162e+02 -3.64193e-01 1.90296e-04 DD step 5259999 load imb.: force 2.3% Step Time Lambda 5260000 105200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95258e+03 1.18334e+04 8.12362e+00 5.15620e+01 -8.90331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38439e+04 -1.50571e+04 -1.23089e+05 3.05430e+04 -9.25455e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 1.52481e+02 1.90816e-04 DD step 5264999 load imb.: force 2.9% Step Time Lambda 5265000 105300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19763e+03 1.21140e+04 2.47541e+01 6.28688e+01 -8.93985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40846e+04 -1.51273e+04 -1.23211e+05 3.05611e+04 -9.26501e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 -2.45697e+00 1.89746e-04 DD step 5269999 load imb.: force 3.4% Step Time Lambda 5270000 105400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93947e+03 1.17621e+04 2.41484e+01 4.19410e+01 -8.95371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42191e+04 -1.48936e+04 -1.23882e+05 3.06506e+04 -9.32315e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 3.42468e+01 1.93237e-04 DD step 5274999 load imb.: force 2.2% Step Time Lambda 5275000 105500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76551e+03 1.18959e+04 2.41110e+01 5.93432e+01 -8.95032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39059e+04 -1.49732e+04 -1.23637e+05 3.06519e+04 -9.29855e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -1.22203e+02 2.11574e-04 DD step 5279999 load imb.: force 1.7% Step Time Lambda 5280000 105600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06795e+03 1.19861e+04 2.19036e+01 5.38057e+01 -8.91022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42098e+04 -1.49921e+04 -1.23174e+05 3.12115e+04 -9.19629e+04 Temperature Pressure (bar) Constr. rmsd 3.05689e+02 2.57399e+01 2.04445e-04 DD step 5284999 load imb.: force 5.1% Step Time Lambda 5285000 105700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89394e+03 1.18421e+04 1.71214e+01 6.01381e+01 -8.95273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41345e+04 -1.49487e+04 -1.23797e+05 3.07678e+04 -9.30294e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 7.32621e+01 1.98726e-04 DD step 5289999 load imb.: force 1.7% Step Time Lambda 5290000 105800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04585e+03 1.16440e+04 1.65945e+01 5.89225e+01 -8.90966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31773e+04 -1.49033e+04 -1.22412e+05 3.10733e+04 -9.13386e+04 Temperature Pressure (bar) Constr. rmsd 3.04335e+02 -3.82297e+00 2.01581e-04 DD step 5294999 load imb.: force 5.3% Step Time Lambda 5295000 105900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01729e+03 1.19033e+04 1.80215e+01 5.03085e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41770e+04 -1.51039e+04 -1.23579e+05 3.09518e+04 -9.26274e+04 Temperature Pressure (bar) Constr. rmsd 3.03145e+02 -2.36631e+01 1.99204e-04 DD step 5299999 load imb.: force 1.4% Step Time Lambda 5300000 106000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98151e+03 1.19966e+04 2.76721e+01 8.26801e+01 -8.93609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36914e+04 -1.49715e+04 -1.22935e+05 3.08588e+04 -9.20766e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 -2.90939e+01 1.98412e-04 DD step 5304999 load imb.: force 3.5% Step Time Lambda 5305000 106100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04092e+03 1.18410e+04 1.27180e+01 7.94668e+01 -8.95199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36514e+04 -1.48455e+04 -1.23043e+05 3.04346e+04 -9.26081e+04 Temperature Pressure (bar) Constr. rmsd 2.98080e+02 1.33824e+00 1.92427e-04 DD step 5309999 load imb.: force 3.1% Step Time Lambda 5310000 106200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10600e+03 1.20189e+04 1.54935e+01 3.45232e+01 -8.98724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38798e+04 -1.50160e+04 -1.23593e+05 3.07506e+04 -9.28426e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 -6.21075e+01 1.97432e-04 DD step 5314999 load imb.: force 2.9% Step Time Lambda 5315000 106300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00616e+03 1.18334e+04 7.37772e+00 5.87278e+01 -9.02875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39185e+04 -1.50848e+04 -1.24385e+05 3.05630e+04 -9.38221e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 -3.01888e+01 1.85824e-04 DD step 5319999 load imb.: force 2.1% Step Time Lambda 5320000 106400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95928e+03 1.17359e+04 2.46940e+01 6.43620e+01 -8.95358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40631e+04 -1.50864e+04 -1.23901e+05 3.06899e+04 -9.32112e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 -5.45494e+00 1.94796e-04 DD step 5324999 load imb.: force 2.9% Step Time Lambda 5325000 106500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96586e+03 1.19428e+04 1.26059e+01 4.14050e+01 -8.90582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40612e+04 -1.50196e+04 -1.23176e+05 3.07325e+04 -9.24439e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 -1.11727e+02 1.98322e-04 DD step 5329999 load imb.: force 1.8% Step Time Lambda 5330000 106600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95387e+03 1.18937e+04 2.81138e+01 5.19556e+01 -8.90972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40889e+04 -1.50418e+04 -1.23300e+05 3.04926e+04 -9.28076e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 5.05686e+01 1.97123e-04 DD step 5334999 load imb.: force 2.6% Step Time Lambda 5335000 106700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15716e+03 1.18466e+04 1.14406e+01 4.39205e+01 -8.91764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38031e+04 -1.50984e+04 -1.23019e+05 3.11772e+04 -9.18416e+04 Temperature Pressure (bar) Constr. rmsd 3.05353e+02 -1.98969e+01 2.15158e-04 DD step 5339999 load imb.: force 2.6% Step Time Lambda 5340000 106800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00250e+03 1.17558e+04 1.73377e+01 6.47469e+01 -8.86995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37963e+04 -1.48516e+04 -1.22507e+05 3.06831e+04 -9.18240e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 6.01077e+00 1.89678e-04 DD step 5344999 load imb.: force 2.3% Step Time Lambda 5345000 106900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08319e+03 1.18599e+04 7.03882e+00 5.79104e+01 -8.94487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43320e+04 -1.50571e+04 -1.23830e+05 3.02045e+04 -9.36252e+04 Temperature Pressure (bar) Constr. rmsd 2.95826e+02 -1.00584e+01 1.87935e-04 DD step 5349999 load imb.: force 2.7% Step Time Lambda 5350000 107000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98608e+03 1.17111e+04 7.93512e+00 7.81530e+01 -8.95470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37686e+04 -1.48463e+04 -1.23379e+05 3.02624e+04 -9.31163e+04 Temperature Pressure (bar) Constr. rmsd 2.96393e+02 -5.28198e+01 1.94464e-04 DD step 5354999 load imb.: force 3.2% Step Time Lambda 5355000 107100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03164e+03 1.17934e+04 1.09007e+01 4.79480e+01 -8.93793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37353e+04 -1.49785e+04 -1.23209e+05 3.02965e+04 -9.29127e+04 Temperature Pressure (bar) Constr. rmsd 2.96727e+02 -9.83033e+00 1.85677e-04 DD step 5359999 load imb.: force 2.1% Step Time Lambda 5360000 107200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03806e+03 1.20188e+04 1.01599e+01 7.34764e+01 -8.92940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44891e+04 -1.51362e+04 -1.23779e+05 3.03904e+04 -9.33884e+04 Temperature Pressure (bar) Constr. rmsd 2.97647e+02 -9.92938e+00 2.05837e-04 DD step 5364999 load imb.: force 1.6% Step Time Lambda 5365000 107300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97125e+03 1.17878e+04 2.00802e+01 5.10144e+01 -8.93843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37435e+04 -1.49387e+04 -1.23236e+05 3.06309e+04 -9.26055e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 6.11976e+01 1.98453e-04 DD step 5369999 load imb.: force 2.8% Step Time Lambda 5370000 107400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06273e+03 1.16931e+04 9.52476e+00 6.93934e+01 -8.95119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32356e+04 -1.49327e+04 -1.22846e+05 3.01272e+04 -9.27183e+04 Temperature Pressure (bar) Constr. rmsd 2.95069e+02 -8.54499e+01 1.95478e-04 DD step 5374999 load imb.: force 3.2% Step Time Lambda 5375000 107500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97496e+03 1.16511e+04 1.26453e+01 5.67888e+01 -8.97640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36685e+04 -1.48023e+04 -1.23539e+05 3.06717e+04 -9.28677e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 -1.07735e+02 1.92786e-04 DD step 5379999 load imb.: force 1.8% Step Time Lambda 5380000 107600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13644e+03 1.18897e+04 1.42865e+01 7.34899e+01 -8.96457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44373e+04 -1.49769e+04 -1.23946e+05 3.11082e+04 -9.28379e+04 Temperature Pressure (bar) Constr. rmsd 3.04677e+02 3.10438e+01 1.99996e-04 DD step 5384999 load imb.: force 3.1% Step Time Lambda 5385000 107700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96896e+03 1.19109e+04 3.03338e+01 4.75974e+01 -8.94992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36401e+04 -1.50614e+04 -1.23243e+05 3.06933e+04 -9.25496e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 -5.07421e+01 1.92291e-04 DD step 5389999 load imb.: force 3.4% Step Time Lambda 5390000 107800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88923e+03 1.16466e+04 2.88043e+01 7.14659e+01 -8.91435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37115e+04 -1.48120e+04 -1.23031e+05 3.05182e+04 -9.25127e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 5.43258e+01 2.02714e-04 DD step 5394999 load imb.: force 2.2% Step Time Lambda 5395000 107900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95842e+03 1.18698e+04 1.04684e+01 5.09913e+01 -8.85470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40213e+04 -1.50901e+04 -1.22769e+05 3.07736e+04 -9.19952e+04 Temperature Pressure (bar) Constr. rmsd 3.01400e+02 -4.61904e+00 2.08481e-04 DD step 5399999 load imb.: force 2.0% Step Time Lambda 5400000 108000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18059e+03 1.19100e+04 1.48570e+01 5.62931e+01 -8.95665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41394e+04 -1.50898e+04 -1.23634e+05 3.05670e+04 -9.30670e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 3.15280e+01 2.02783e-04 DD step 5404999 load imb.: force 2.1% Step Time Lambda 5405000 108100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98150e+03 1.17262e+04 2.39512e+01 4.63273e+01 -8.96740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33506e+04 -1.49355e+04 -1.23182e+05 3.03124e+04 -9.28698e+04 Temperature Pressure (bar) Constr. rmsd 2.96883e+02 -7.81447e+01 1.95013e-04 DD step 5409999 load imb.: force 2.9% Step Time Lambda 5410000 108200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03621e+03 1.19175e+04 1.45708e+01 4.07077e+01 -8.92316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38290e+04 -1.51215e+04 -1.23173e+05 3.08276e+04 -9.23455e+04 Temperature Pressure (bar) Constr. rmsd 3.01929e+02 1.20907e+01 1.96456e-04 DD step 5414999 load imb.: force 2.4% Step Time Lambda 5415000 108300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11216e+03 1.19069e+04 1.62796e+01 4.52941e+01 -8.88627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43498e+04 -1.50731e+04 -1.23205e+05 3.11919e+04 -9.20130e+04 Temperature Pressure (bar) Constr. rmsd 3.05497e+02 9.27547e+01 2.02614e-04 Writing checkpoint, step 5418425 at Fri Mar 6 23:49:23 2015 DD step 5419999 load imb.: force 3.2% Step Time Lambda 5420000 108400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10651e+03 1.16232e+04 2.11944e+01 6.48551e+01 -8.97809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37442e+04 -1.48456e+04 -1.23555e+05 3.07494e+04 -9.28056e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 3.99411e+01 1.98131e-04 DD step 5424999 load imb.: force 3.0% Step Time Lambda 5425000 108500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08699e+03 1.18024e+04 1.74805e+01 7.40202e+01 -8.91654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38874e+04 -1.49447e+04 -1.23017e+05 3.07283e+04 -9.22883e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 1.36512e+02 1.89980e-04 DD step 5429999 load imb.: force 2.1% Step Time Lambda 5430000 108600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99845e+03 1.19824e+04 1.72380e+01 5.74914e+01 -8.87645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44081e+04 -1.50692e+04 -1.23186e+05 3.05141e+04 -9.26722e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 2.23340e+01 1.95865e-04 DD step 5434999 load imb.: force 2.0% Step Time Lambda 5435000 108700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09860e+03 1.21105e+04 2.31334e+01 5.36386e+01 -8.91787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47941e+04 -1.50581e+04 -1.23745e+05 3.04604e+04 -9.32847e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 -5.19369e+01 1.92657e-04 DD step 5439999 load imb.: force 2.4% Step Time Lambda 5440000 108800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00905e+03 1.16452e+04 1.43538e+01 6.91938e+01 -8.92628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35846e+04 -1.48880e+04 -1.22998e+05 3.07422e+04 -9.22553e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 -3.56623e+01 2.01779e-04 DD step 5444999 load imb.: force 2.0% Step Time Lambda 5445000 108900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08968e+03 1.19839e+04 9.89139e+00 6.47605e+01 -8.91414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43753e+04 -1.50576e+04 -1.23426e+05 3.12248e+04 -9.22013e+04 Temperature Pressure (bar) Constr. rmsd 3.05820e+02 7.48880e+01 2.05822e-04 DD step 5449999 load imb.: force 2.6% Step Time Lambda 5450000 109000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05627e+03 1.18380e+04 1.76690e+01 4.56064e+01 -8.93534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46774e+04 -1.51005e+04 -1.24174e+05 3.05937e+04 -9.35801e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 5.87547e+01 2.04111e-04 DD step 5454999 load imb.: force 4.4% Step Time Lambda 5455000 109100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03185e+03 1.18056e+04 1.28176e+01 5.70962e+01 -8.95436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34613e+04 -1.48981e+04 -1.22996e+05 3.00557e+04 -9.29399e+04 Temperature Pressure (bar) Constr. rmsd 2.94369e+02 4.91044e+01 1.93368e-04 DD step 5459999 load imb.: force 3.1% Step Time Lambda 5460000 109200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95482e+03 1.18008e+04 2.31318e+01 5.51960e+01 -9.00416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36751e+04 -1.49876e+04 -1.23870e+05 3.07284e+04 -9.31420e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 5.48278e+01 1.77225e-04 DD step 5464999 load imb.: force 1.9% Step Time Lambda 5465000 109300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76802e+03 1.18940e+04 2.08181e+01 6.00661e+01 -8.89851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36560e+04 -1.49712e+04 -1.22869e+05 3.04980e+04 -9.23714e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 -1.16202e+02 2.05247e-04 DD step 5469999 load imb.: force 3.5% Step Time Lambda 5470000 109400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99734e+03 1.19221e+04 1.63415e+01 5.89957e+01 -8.93031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38909e+04 -1.50295e+04 -1.23229e+05 3.06001e+04 -9.26286e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 4.66100e+01 2.18611e-04 DD step 5474999 load imb.: force 3.3% Step Time Lambda 5475000 109500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21984e+03 1.19121e+04 2.13233e+01 6.08919e+01 -8.96402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41376e+04 -1.52610e+04 -1.23825e+05 3.02547e+04 -9.35699e+04 Temperature Pressure (bar) Constr. rmsd 2.96318e+02 -1.26320e+02 1.91968e-04 DD step 5479999 load imb.: force 2.6% Step Time Lambda 5480000 109600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98194e+03 1.17854e+04 1.08654e+01 5.46400e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35580e+04 -1.50399e+04 -1.23083e+05 3.05413e+04 -9.25421e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 -4.17075e+01 1.93135e-04 DD step 5484999 load imb.: force 1.5% Step Time Lambda 5485000 109700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35612e+03 1.19758e+04 1.65852e+01 5.69296e+01 -8.96016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43143e+04 -1.52396e+04 -1.23750e+05 3.02393e+04 -9.35108e+04 Temperature Pressure (bar) Constr. rmsd 2.96167e+02 -6.28193e+01 1.92264e-04 DD step 5489999 load imb.: force 1.3% Step Time Lambda 5490000 109800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05661e+03 1.17509e+04 1.63058e+01 6.78570e+01 -8.93245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39044e+04 -1.50365e+04 -1.23374e+05 3.06637e+04 -9.27100e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 -8.93145e+00 1.97274e-04 DD step 5494999 load imb.: force 2.6% Step Time Lambda 5495000 109900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06517e+03 1.19004e+04 1.20975e+01 6.67559e+01 -8.89692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41212e+04 -1.49969e+04 -1.23043e+05 3.04881e+04 -9.25548e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 -2.80128e+01 1.90007e-04 DD step 5499999 load imb.: force 2.7% Step Time Lambda 5500000 110000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.20136e+04 8.06234e+00 5.71821e+01 -8.85737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40448e+04 -1.49896e+04 -1.22478e+05 3.09598e+04 -9.15179e+04 Temperature Pressure (bar) Constr. rmsd 3.03223e+02 8.40620e+00 2.03826e-04 DD step 5504999 load imb.: force 3.1% Step Time Lambda 5505000 110100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08058e+03 1.19213e+04 2.18453e+01 4.55393e+01 -8.95890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38790e+04 -1.51009e+04 -1.23500e+05 3.04915e+04 -9.30081e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 -4.56926e+01 2.00291e-04 DD step 5509999 load imb.: force 2.6% Step Time Lambda 5510000 110200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94176e+03 1.18783e+04 1.28603e+01 5.81049e+01 -8.97757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37732e+04 -1.48974e+04 -1.23555e+05 3.05700e+04 -9.29852e+04 Temperature Pressure (bar) Constr. rmsd 2.99406e+02 3.28936e-01 1.91932e-04 DD step 5514999 load imb.: force 2.9% Step Time Lambda 5515000 110300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89028e+03 1.18268e+04 2.23523e+01 6.12005e+01 -8.91271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38532e+04 -1.48711e+04 -1.23051e+05 3.05761e+04 -9.24746e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 6.11489e+01 1.95826e-04 DD step 5519999 load imb.: force 2.0% Step Time Lambda 5520000 110400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91348e+03 1.18659e+04 2.82912e+01 5.72044e+01 -8.90854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38482e+04 -1.48758e+04 -1.22944e+05 3.01309e+04 -9.28135e+04 Temperature Pressure (bar) Constr. rmsd 2.95105e+02 -8.20016e+00 2.00363e-04 DD step 5524999 load imb.: force 2.9% Step Time Lambda 5525000 110500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94822e+03 1.20223e+04 1.58636e+01 6.26995e+01 -8.94767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34233e+04 -1.50606e+04 -1.22912e+05 3.02628e+04 -9.26487e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 -1.10834e+01 2.07234e-04 DD step 5529999 load imb.: force 3.0% Step Time Lambda 5530000 110600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02606e+03 1.21454e+04 1.58445e+01 4.53043e+01 -8.93993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44536e+04 -1.51661e+04 -1.23786e+05 3.09871e+04 -9.27994e+04 Temperature Pressure (bar) Constr. rmsd 3.03491e+02 -7.87651e+00 1.94190e-04 DD step 5534999 load imb.: force 3.9% Step Time Lambda 5535000 110700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08382e+03 1.20038e+04 1.83286e+01 4.96476e+01 -8.95208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41587e+04 -1.49887e+04 -1.23513e+05 3.09696e+04 -9.25430e+04 Temperature Pressure (bar) Constr. rmsd 3.03320e+02 -4.55060e+01 2.01124e-04 DD step 5539999 load imb.: force 2.3% Step Time Lambda 5540000 110800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20558e+03 1.19691e+04 1.38206e+01 3.71280e+01 -9.00101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39378e+04 -1.50664e+04 -1.23789e+05 3.07105e+04 -9.30782e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 6.81332e+00 2.03992e-04 DD step 5544999 load imb.: force 1.5% Step Time Lambda 5545000 110900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09187e+03 1.16629e+04 1.82166e+01 4.90565e+01 -8.90919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38814e+04 -1.48236e+04 -1.22975e+05 3.07465e+04 -9.22285e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 3.19380e+00 1.91701e-04 DD step 5549999 load imb.: force 2.0% Step Time Lambda 5550000 111000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99688e+03 1.17882e+04 1.93577e+01 8.10940e+01 -8.89503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40982e+04 -1.51001e+04 -1.23263e+05 3.09302e+04 -9.23328e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 6.37357e+01 1.86835e-04 DD step 5554999 load imb.: force 2.1% Step Time Lambda 5555000 111100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95988e+03 1.18380e+04 1.46146e+01 5.88699e+01 -8.95197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34964e+04 -1.49899e+04 -1.23135e+05 3.08785e+04 -9.22561e+04 Temperature Pressure (bar) Constr. rmsd 3.02428e+02 5.70831e+01 1.93259e-04 DD step 5559999 load imb.: force 2.4% Step Time Lambda 5560000 111200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02561e+03 1.21149e+04 1.72763e+01 5.60507e+01 -8.97307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43936e+04 -1.52510e+04 -1.24161e+05 3.07441e+04 -9.34173e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 -2.98708e+01 1.97506e-04 DD step 5564999 load imb.: force 2.3% Step Time Lambda 5565000 111300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24411e+03 1.18564e+04 2.16282e+01 6.12983e+01 -8.91491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39515e+04 -1.50033e+04 -1.22921e+05 3.06772e+04 -9.22433e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 5.80748e+01 2.03341e-04 DD step 5569999 load imb.: force 3.3% Step Time Lambda 5570000 111400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92099e+03 1.19739e+04 1.45961e+01 5.40018e+01 -8.89179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40643e+04 -1.51555e+04 -1.23174e+05 3.04427e+04 -9.27315e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 1.95568e+00 1.86625e-04 DD step 5574999 load imb.: force 0.8% Step Time Lambda 5575000 111500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09524e+03 1.18688e+04 2.36843e+01 5.07110e+01 -9.00555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33941e+04 -1.51171e+04 -1.23528e+05 3.09665e+04 -9.25617e+04 Temperature Pressure (bar) Constr. rmsd 3.03290e+02 -2.22347e+01 1.94983e-04 DD step 5579999 load imb.: force 1.7% Step Time Lambda 5580000 111600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05690e+03 1.20816e+04 1.21661e+01 6.53484e+01 -8.94983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.49905e+04 -1.24035e+05 3.10303e+04 -9.30043e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 7.07371e+01 2.06574e-04 DD step 5584999 load imb.: force 3.0% Step Time Lambda 5585000 111700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97962e+03 1.18885e+04 2.62528e+01 6.52409e+01 -8.93958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42506e+04 -1.49575e+04 -1.23644e+05 3.05020e+04 -9.31424e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 2.26436e+01 1.96218e-04 DD step 5589999 load imb.: force 1.6% Step Time Lambda 5590000 111800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11105e+03 1.18151e+04 2.17276e+01 5.18469e+01 -8.91542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34133e+04 -1.48374e+04 -1.22405e+05 3.05742e+04 -9.18310e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 -1.93008e+01 1.94887e-04 DD step 5594999 load imb.: force 5.2% Step Time Lambda 5595000 111900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05585e+03 1.18772e+04 2.15000e+01 4.81806e+01 -8.93637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33628e+04 -1.50492e+04 -1.22773e+05 3.07334e+04 -9.20396e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 4.30300e+00 1.89691e-04 DD step 5599999 load imb.: force 1.4% Step Time Lambda 5600000 112000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16011e+03 1.17487e+04 1.82185e+01 6.04883e+01 -8.97918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35845e+04 -1.48789e+04 -1.23268e+05 3.07175e+04 -9.25502e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 4.85671e+00 2.01329e-04 DD step 5604999 load imb.: force 2.0% Step Time Lambda 5605000 112100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85927e+03 1.19027e+04 1.12663e+01 4.58355e+01 -8.90901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33619e+04 -1.47278e+04 -1.22361e+05 3.05757e+04 -9.17851e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -3.22624e+00 2.01954e-04 DD step 5609999 load imb.: force 2.2% Step Time Lambda 5610000 112200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09462e+03 1.17145e+04 1.45828e+01 4.92838e+01 -8.93455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41564e+04 -1.48337e+04 -1.23463e+05 3.08953e+04 -9.25673e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 -4.24814e+00 1.92568e-04 DD step 5614999 load imb.: force 3.6% Step Time Lambda 5615000 112300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97269e+03 1.20892e+04 2.25499e+01 5.97559e+01 -8.88887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38069e+04 -1.51242e+04 -1.22676e+05 3.09361e+04 -9.17396e+04 Temperature Pressure (bar) Constr. rmsd 3.02991e+02 6.44930e+00 1.90856e-04 Writing checkpoint, step 5617970 at Sat Mar 7 00:04:23 2015 DD step 5619999 load imb.: force 2.5% Step Time Lambda 5620000 112400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14944e+03 1.19911e+04 2.28156e+01 5.83703e+01 -8.92698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43016e+04 -1.51655e+04 -1.23515e+05 3.04344e+04 -9.30808e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 -6.57642e+01 2.03046e-04 DD step 5624999 load imb.: force 2.7% Step Time Lambda 5625000 112500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01941e+03 1.18876e+04 2.20319e+01 4.97158e+01 -8.90078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35000e+04 -1.48535e+04 -1.22383e+05 3.00634e+04 -9.23191e+04 Temperature Pressure (bar) Constr. rmsd 2.94444e+02 4.09678e+01 1.90694e-04 DD step 5629999 load imb.: force 1.6% Step Time Lambda 5630000 112600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21907e+03 1.18707e+04 1.70219e+01 5.91298e+01 -8.98861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37283e+04 -1.49386e+04 -1.23387e+05 3.05284e+04 -9.28588e+04 Temperature Pressure (bar) Constr. rmsd 2.98999e+02 1.15906e+01 1.96875e-04 DD step 5634999 load imb.: force 3.3% Step Time Lambda 5635000 112700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84737e+03 1.18473e+04 1.92129e+01 4.87691e+01 -8.96203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38130e+04 -1.50536e+04 -1.23724e+05 3.05789e+04 -9.31454e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 7.25598e+01 1.88749e-04 DD step 5639999 load imb.: force 3.2% Step Time Lambda 5640000 112800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01173e+03 1.16694e+04 2.71957e+01 5.59172e+01 -8.92351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32401e+04 -1.48864e+04 -1.22597e+05 3.05449e+04 -9.20525e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 -1.38633e+01 1.91504e-04 DD step 5644999 load imb.: force 2.8% Step Time Lambda 5645000 112900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04310e+03 1.21263e+04 1.63439e+01 5.45489e+01 -8.93065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40146e+04 -1.50547e+04 -1.23136e+05 3.12425e+04 -9.18931e+04 Temperature Pressure (bar) Constr. rmsd 3.05992e+02 5.02172e+01 1.98055e-04 DD step 5649999 load imb.: force 4.2% Step Time Lambda 5650000 113000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02911e+03 1.18122e+04 1.06532e+01 6.78507e+01 -8.86891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33278e+04 -1.49095e+04 -1.22007e+05 3.02733e+04 -9.17333e+04 Temperature Pressure (bar) Constr. rmsd 2.96500e+02 -7.02490e+01 1.75260e-04 DD step 5654999 load imb.: force 2.5% Step Time Lambda 5655000 113100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06024e+03 1.17296e+04 1.28580e+01 4.76720e+01 -8.89728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34410e+04 -1.50238e+04 -1.22587e+05 3.04021e+04 -9.21851e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 -2.96091e+01 1.90845e-04 DD step 5659999 load imb.: force 2.8% Step Time Lambda 5660000 113200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96658e+03 1.19775e+04 1.42621e+01 8.75941e+01 -8.94987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39763e+04 -1.50736e+04 -1.23503e+05 3.02738e+04 -9.32288e+04 Temperature Pressure (bar) Constr. rmsd 2.96505e+02 1.70930e+01 2.03354e-04 DD step 5664999 load imb.: force 2.6% Step Time Lambda 5665000 113300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01410e+03 1.19152e+04 2.37999e+01 4.68981e+01 -8.89911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42139e+04 -1.51298e+04 -1.23335e+05 3.06512e+04 -9.26836e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -1.01392e+02 1.99732e-04 DD step 5669999 load imb.: force 2.2% Step Time Lambda 5670000 113400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12259e+03 1.17541e+04 2.16803e+01 6.88778e+01 -9.00412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30937e+04 -1.48370e+04 -1.23005e+05 3.03123e+04 -9.26923e+04 Temperature Pressure (bar) Constr. rmsd 2.96882e+02 2.34453e+01 1.91357e-04 DD step 5674999 load imb.: force 4.8% Step Time Lambda 5675000 113500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15708e+03 1.19889e+04 1.26396e+01 4.34108e+01 -8.89735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42055e+04 -1.51476e+04 -1.23125e+05 3.06322e+04 -9.24923e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 1.25443e+02 2.02241e-04 DD step 5679999 load imb.: force 3.2% Step Time Lambda 5680000 113600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98996e+03 1.19960e+04 1.07700e+01 6.27625e+01 -8.90875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45769e+04 -1.51007e+04 -1.23706e+05 3.07370e+04 -9.29686e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 7.61294e+01 1.95903e-04 DD step 5684999 load imb.: force 2.7% Step Time Lambda 5685000 113700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98081e+03 1.20425e+04 5.64312e+00 8.50416e+01 -8.95041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38994e+04 -1.50916e+04 -1.23381e+05 3.11477e+04 -9.22334e+04 Temperature Pressure (bar) Constr. rmsd 3.05064e+02 -2.90149e+01 1.97961e-04 DD step 5689999 load imb.: force 2.9% Step Time Lambda 5690000 113800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14587e+03 1.18926e+04 1.59927e+01 7.53673e+01 -8.95891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37857e+04 -1.50945e+04 -1.23339e+05 3.06899e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 -2.54547e+01 2.00048e-04 DD step 5694999 load imb.: force 3.6% Step Time Lambda 5695000 113900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05345e+03 1.18369e+04 2.35650e+01 7.75916e+01 -8.96662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42383e+04 -1.49563e+04 -1.23869e+05 3.04124e+04 -9.34570e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 -9.17687e+00 1.90956e-04 DD step 5699999 load imb.: force 1.3% Step Time Lambda 5700000 114000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16048e+03 1.18533e+04 2.56112e+01 6.79361e+01 -8.89598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37597e+04 -1.50940e+04 -1.22706e+05 3.02836e+04 -9.24225e+04 Temperature Pressure (bar) Constr. rmsd 2.96601e+02 2.34273e+01 1.91708e-04 DD step 5704999 load imb.: force 3.0% Step Time Lambda 5705000 114100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99636e+03 1.16973e+04 7.87817e+00 5.87866e+01 -8.92391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36534e+04 -1.50086e+04 -1.23141e+05 3.06395e+04 -9.25013e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 -8.17089e+01 1.94876e-04 DD step 5709999 load imb.: force 3.8% Step Time Lambda 5710000 114200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03175e+03 1.21139e+04 2.22190e+01 6.11013e+01 -8.91298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47927e+04 -1.51838e+04 -1.23877e+05 3.06939e+04 -9.31835e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 5.66718e+01 1.94868e-04 DD step 5714999 load imb.: force 2.7% Step Time Lambda 5715000 114300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93270e+03 1.17532e+04 1.26999e+01 6.22192e+01 -8.91346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34670e+04 -1.48420e+04 -1.22683e+05 3.06484e+04 -9.20344e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 9.88786e+00 1.90011e-04 DD step 5719999 load imb.: force 2.5% Step Time Lambda 5720000 114400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06883e+03 1.17604e+04 1.87034e+01 6.52284e+01 -8.95245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38205e+04 -1.50222e+04 -1.23454e+05 3.08821e+04 -9.25719e+04 Temperature Pressure (bar) Constr. rmsd 3.02463e+02 -1.97449e+01 2.04168e-04 DD step 5724999 load imb.: force 5.1% Step Time Lambda 5725000 114500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13326e+03 1.19402e+04 1.73431e+01 4.06912e+01 -8.92503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44646e+04 -1.52187e+04 -1.23802e+05 3.04147e+04 -9.33873e+04 Temperature Pressure (bar) Constr. rmsd 2.97885e+02 4.10248e+01 1.89144e-04 DD step 5729999 load imb.: force 2.7% Step Time Lambda 5730000 114600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07901e+03 1.18495e+04 1.16800e+01 5.79428e+01 -8.97612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36801e+04 -1.49736e+04 -1.23417e+05 3.09499e+04 -9.24669e+04 Temperature Pressure (bar) Constr. rmsd 3.03127e+02 8.15009e+01 1.92700e-04 DD step 5734999 load imb.: force 3.1% Step Time Lambda 5735000 114700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01228e+03 1.19209e+04 1.24909e+01 6.45523e+01 -8.93904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37500e+04 -1.50883e+04 -1.23218e+05 3.06460e+04 -9.25724e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 -1.77645e+01 1.94832e-04 DD step 5739999 load imb.: force 3.7% Step Time Lambda 5740000 114800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28443e+03 1.16959e+04 2.58247e+01 5.00378e+01 -8.97650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34021e+04 -1.50349e+04 -1.23146e+05 3.08189e+04 -9.23269e+04 Temperature Pressure (bar) Constr. rmsd 3.01844e+02 -6.75443e+00 1.96419e-04 DD step 5744999 load imb.: force 2.7% Step Time Lambda 5745000 114900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17143e+03 1.17912e+04 1.08963e+01 5.75623e+01 -8.93986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38796e+04 -1.49395e+04 -1.23186e+05 3.04009e+04 -9.27855e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 -3.09643e+01 1.94327e-04 DD step 5749999 load imb.: force 2.5% Step Time Lambda 5750000 115000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17007e+03 1.19785e+04 1.03948e+01 7.33368e+01 -8.94812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33844e+04 -1.49601e+04 -1.22594e+05 3.08552e+04 -9.17384e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 -2.80677e+01 1.94096e-04 DD step 5754999 load imb.: force 2.1% Step Time Lambda 5755000 115100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03123e+03 1.21301e+04 1.21276e+01 6.15727e+01 -8.91008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42218e+04 -1.49967e+04 -1.23084e+05 3.09602e+04 -9.21240e+04 Temperature Pressure (bar) Constr. rmsd 3.03228e+02 -9.27953e+01 2.00415e-04 DD step 5759999 load imb.: force 2.4% Step Time Lambda 5760000 115200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95874e+03 1.19716e+04 1.25469e+01 3.00183e+01 -8.90975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45946e+04 -1.50118e+04 -1.23731e+05 3.07622e+04 -9.29688e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 1.23822e+02 1.93097e-04 DD step 5764999 load imb.: force 2.3% Step Time Lambda 5765000 115300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02509e+03 1.21647e+04 9.64882e+00 6.14040e+01 -8.87684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38606e+04 -1.50975e+04 -1.22466e+05 3.06661e+04 -9.17996e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 -4.96272e+01 1.91914e-04 DD step 5769999 load imb.: force 3.0% Step Time Lambda 5770000 115400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02838e+03 1.19597e+04 1.52010e+01 5.35535e+01 -8.91082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37444e+04 -1.49898e+04 -1.22786e+05 3.10873e+04 -9.16982e+04 Temperature Pressure (bar) Constr. rmsd 3.04473e+02 -1.13809e+01 1.98826e-04 DD step 5774999 load imb.: force 3.4% Step Time Lambda 5775000 115500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95581e+03 1.19338e+04 9.22130e+00 6.55360e+01 -8.95911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36285e+04 -1.49759e+04 -1.23231e+05 3.08013e+04 -9.24299e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -3.07627e+01 2.03190e-04 DD step 5779999 load imb.: force 3.2% Step Time Lambda 5780000 115600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09439e+03 1.19312e+04 1.20483e+01 6.25337e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42439e+04 -1.50394e+04 -1.23565e+05 3.06857e+04 -9.28795e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 9.85040e+00 1.92199e-04 DD step 5784999 load imb.: force 1.4% Step Time Lambda 5785000 115700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19395e+03 1.16204e+04 1.49907e+01 4.22347e+01 -8.88684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35585e+04 -1.48932e+04 -1.22449e+05 3.04017e+04 -9.20468e+04 Temperature Pressure (bar) Constr. rmsd 2.97758e+02 4.87051e+01 1.96371e-04 DD step 5789999 load imb.: force 2.0% Step Time Lambda 5790000 115800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18670e+03 1.19417e+04 1.50932e+01 5.15757e+01 -8.94020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43690e+04 -1.50861e+04 -1.23662e+05 3.11288e+04 -9.25333e+04 Temperature Pressure (bar) Constr. rmsd 3.04879e+02 4.45399e+01 2.03631e-04 DD step 5794999 load imb.: force 3.8% Step Time Lambda 5795000 115900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09901e+03 1.17273e+04 9.84136e+00 8.30971e+01 -8.89427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38330e+04 -1.50572e+04 -1.22914e+05 3.05467e+04 -9.23670e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 1.06318e+02 1.95405e-04 DD step 5799999 load imb.: force 2.2% Step Time Lambda 5800000 116000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21738e+03 1.20400e+04 1.48051e+01 7.23547e+01 -8.90473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42798e+04 -1.51059e+04 -1.23088e+05 3.05380e+04 -9.25505e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 -1.23045e+01 1.92063e-04 DD step 5804999 load imb.: force 3.9% Step Time Lambda 5805000 116100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04207e+03 1.19759e+04 1.20548e+01 5.09220e+01 -8.90736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34667e+04 -1.49102e+04 -1.22370e+05 3.08813e+04 -9.14882e+04 Temperature Pressure (bar) Constr. rmsd 3.02455e+02 4.25812e+01 2.13460e-04 DD step 5809999 load imb.: force 3.2% Step Time Lambda 5810000 116200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13498e+03 1.19207e+04 1.69592e+01 6.91469e+01 -8.89425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39854e+04 -1.51948e+04 -1.22981e+05 3.11374e+04 -9.18435e+04 Temperature Pressure (bar) Constr. rmsd 3.04963e+02 1.73832e+01 2.09658e-04 DD step 5814999 load imb.: force 1.9% Step Time Lambda 5815000 116300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18036e+03 1.17701e+04 1.85475e+01 5.46188e+01 -8.94558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38087e+04 -1.49734e+04 -1.23214e+05 3.04926e+04 -9.27216e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 1.68718e+01 2.14504e-04 Writing checkpoint, step 5817460 at Sat Mar 7 00:19:23 2015 DD step 5819999 load imb.: force 1.8% Step Time Lambda 5820000 116400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97262e+03 1.17445e+04 1.58634e+01 7.11815e+01 -8.95030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39386e+04 -1.50735e+04 -1.23711e+05 3.07358e+04 -9.29751e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 -6.09177e+00 1.92868e-04 DD step 5824999 load imb.: force 2.8% Step Time Lambda 5825000 116500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08779e+03 1.19213e+04 2.10149e+01 5.40244e+01 -8.96372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34089e+04 -1.50159e+04 -1.22978e+05 3.10933e+04 -9.18846e+04 Temperature Pressure (bar) Constr. rmsd 3.04531e+02 9.04273e+01 2.09269e-04 DD step 5829999 load imb.: force 1.6% Step Time Lambda 5830000 116600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03625e+03 1.19138e+04 2.35226e+01 5.06576e+01 -8.91521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41070e+04 -1.50149e+04 -1.23250e+05 3.06454e+04 -9.26044e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 -1.36929e+01 1.91445e-04 DD step 5834999 load imb.: force 2.1% Step Time Lambda 5835000 116700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18083e+03 1.17985e+04 2.93799e+01 7.16620e+01 -8.95079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34491e+04 -1.50143e+04 -1.22891e+05 3.02551e+04 -9.26359e+04 Temperature Pressure (bar) Constr. rmsd 2.96322e+02 -6.15691e+01 1.85049e-04 DD step 5839999 load imb.: force 3.5% Step Time Lambda 5840000 116800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88594e+03 1.19541e+04 1.58012e+01 4.59196e+01 -8.87430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42849e+04 -1.50231e+04 -1.23149e+05 3.06719e+04 -9.24773e+04 Temperature Pressure (bar) Constr. rmsd 3.00404e+02 3.06339e+01 1.92750e-04 DD step 5844999 load imb.: force 2.4% Step Time Lambda 5845000 116900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00891e+03 1.18607e+04 1.36426e+01 5.73177e+01 -8.91283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39285e+04 -1.49654e+04 -1.23082e+05 3.06010e+04 -9.24807e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 -4.30540e+01 1.89421e-04 DD step 5849999 load imb.: force 3.7% Step Time Lambda 5850000 117000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08824e+03 1.20268e+04 1.78719e+01 6.13609e+01 -8.92824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42931e+04 -1.52341e+04 -1.23615e+05 3.10033e+04 -9.26121e+04 Temperature Pressure (bar) Constr. rmsd 3.03650e+02 -3.33650e+01 1.91013e-04 DD step 5854999 load imb.: force 2.3% Step Time Lambda 5855000 117100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01266e+03 1.18346e+04 1.72641e+01 5.77470e+01 -8.92634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36988e+04 -1.49642e+04 -1.23004e+05 3.02906e+04 -9.27137e+04 Temperature Pressure (bar) Constr. rmsd 2.96669e+02 -2.36789e+01 2.02467e-04 DD step 5859999 load imb.: force 1.7% Step Time Lambda 5860000 117200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04493e+03 1.19019e+04 1.19848e+01 7.20883e+01 -8.91973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35601e+04 -1.49900e+04 -1.22717e+05 3.11891e+04 -9.15275e+04 Temperature Pressure (bar) Constr. rmsd 3.05469e+02 2.08333e+01 2.01127e-04 DD step 5864999 load imb.: force 1.4% Step Time Lambda 5865000 117300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11885e+03 1.18108e+04 1.80001e+01 6.76111e+01 -8.95029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39970e+04 -1.50261e+04 -1.23511e+05 3.08425e+04 -9.26682e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 5.25935e+01 2.27248e-04 DD step 5869999 load imb.: force 2.0% Step Time Lambda 5870000 117400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01628e+03 1.18607e+04 1.04264e+01 4.64112e+01 -8.89510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42169e+04 -1.49684e+04 -1.23203e+05 3.08834e+04 -9.23191e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 3.03927e+01 2.01224e-04 DD step 5874999 load imb.: force 2.0% Step Time Lambda 5875000 117500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92604e+03 1.19506e+04 1.11538e+01 5.76170e+01 -8.90288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36285e+04 -1.47505e+04 -1.22462e+05 3.07776e+04 -9.16849e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 -5.79507e+01 2.04676e-04 DD step 5879999 load imb.: force 2.2% Step Time Lambda 5880000 117600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07349e+03 1.17880e+04 1.98307e+01 4.84646e+01 -8.94537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36842e+04 -1.50508e+04 -1.23259e+05 3.04710e+04 -9.27879e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 -3.05773e+01 2.00227e-04 DD step 5884999 load imb.: force 2.7% Step Time Lambda 5885000 117700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29458e+03 1.18137e+04 2.18775e+01 5.37800e+01 -8.94645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35130e+04 -1.50680e+04 -1.22862e+05 3.11337e+04 -9.17279e+04 Temperature Pressure (bar) Constr. rmsd 3.04927e+02 -4.17654e+01 2.09185e-04 DD step 5889999 load imb.: force 3.6% Step Time Lambda 5890000 117800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08462e+03 1.19396e+04 1.33072e+01 8.06138e+01 -8.94368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35119e+04 -1.50597e+04 -1.22890e+05 3.08444e+04 -9.20459e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 6.91083e+01 2.04309e-04 DD step 5894999 load imb.: force 1.1% Step Time Lambda 5895000 117900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04328e+03 1.19474e+04 1.27753e+01 4.34064e+01 -8.93055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33923e+04 -1.48747e+04 -1.22526e+05 3.07165e+04 -9.18092e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 -3.70712e+01 2.00275e-04 DD step 5899999 load imb.: force 2.0% Step Time Lambda 5900000 118000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11550e+03 1.18710e+04 2.09484e+01 5.28481e+01 -8.95632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39835e+04 -1.50059e+04 -1.23492e+05 3.08919e+04 -9.26004e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 -8.77491e+01 1.99224e-04 DD step 5904999 load imb.: force 2.7% Step Time Lambda 5905000 118100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00340e+03 1.18527e+04 1.42097e+01 5.95786e+01 -8.94861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30404e+04 -1.49782e+04 -1.22575e+05 3.04411e+04 -9.21338e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -6.43331e+01 1.94914e-04 DD step 5909999 load imb.: force 4.3% Step Time Lambda 5910000 118200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07514e+03 1.19176e+04 2.52515e+01 5.74290e+01 -8.91187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.50223e+04 -1.23213e+05 3.09433e+04 -9.22698e+04 Temperature Pressure (bar) Constr. rmsd 3.03062e+02 -1.85067e+01 2.02323e-04 DD step 5914999 load imb.: force 2.8% Step Time Lambda 5915000 118300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23357e+03 1.19007e+04 1.13961e+01 4.37382e+01 -8.94211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36477e+04 -1.51476e+04 -1.23027e+05 3.04236e+04 -9.26035e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 2.06563e+01 1.92262e-04 DD step 5919999 load imb.: force 2.0% Step Time Lambda 5920000 118400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07129e+03 1.18981e+04 2.96291e+01 6.55366e+01 -8.97327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47402e+04 -1.51613e+04 -1.24570e+05 3.05677e+04 -9.40020e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 5.29837e+01 1.92790e-04 DD step 5924999 load imb.: force 1.1% Step Time Lambda 5925000 118500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03639e+03 1.18283e+04 1.35872e+01 5.12410e+01 -8.85198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41672e+04 -1.50991e+04 -1.22857e+05 3.10617e+04 -9.17948e+04 Temperature Pressure (bar) Constr. rmsd 3.04222e+02 3.69025e+01 1.97184e-04 DD step 5929999 load imb.: force 3.2% Step Time Lambda 5930000 118600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.17087e+04 1.42252e+01 4.26994e+01 -8.91984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40323e+04 -1.50062e+04 -1.23375e+05 3.03850e+04 -9.29898e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 -2.54887e+01 1.85597e-04 DD step 5934999 load imb.: force 2.4% Step Time Lambda 5935000 118700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10257e+03 1.19582e+04 1.42883e+01 6.24844e+01 -8.95556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43695e+04 -1.51234e+04 -1.23911e+05 3.05312e+04 -9.33799e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 5.07531e+01 1.91813e-04 DD step 5939999 load imb.: force 2.4% Step Time Lambda 5940000 118800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08391e+03 1.18192e+04 1.19406e+01 5.04600e+01 -8.97513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40097e+04 -1.50012e+04 -1.23797e+05 3.09713e+04 -9.28253e+04 Temperature Pressure (bar) Constr. rmsd 3.03337e+02 1.30326e+02 2.03728e-04 DD step 5944999 load imb.: force 2.0% Step Time Lambda 5945000 118900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22180e+03 1.18607e+04 1.68409e+01 4.71774e+01 -8.93706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42111e+04 -1.50294e+04 -1.23465e+05 3.04456e+04 -9.30190e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 9.06309e+01 1.91624e-04 DD step 5949999 load imb.: force 2.8% Step Time Lambda 5950000 119000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06052e+03 1.19427e+04 1.29707e+01 3.97854e+01 -8.95193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42376e+04 -1.49843e+04 -1.23685e+05 3.07700e+04 -9.29152e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -7.53810e+01 1.97120e-04 DD step 5954999 load imb.: force 2.2% Step Time Lambda 5955000 119100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02822e+03 1.18896e+04 2.01305e+01 5.30937e+01 -8.88960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44454e+04 -1.49449e+04 -1.23295e+05 3.05175e+04 -9.27777e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 8.80163e+01 1.97134e-04 DD step 5959999 load imb.: force 3.9% Step Time Lambda 5960000 119200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21024e+03 1.17604e+04 2.14962e+01 7.25325e+01 -8.92770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41889e+04 -1.50235e+04 -1.23425e+05 3.01443e+04 -9.32804e+04 Temperature Pressure (bar) Constr. rmsd 2.95237e+02 1.35812e+01 1.97527e-04 DD step 5964999 load imb.: force 2.6% Step Time Lambda 5965000 119300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81677e+03 1.16478e+04 1.39716e+01 5.45097e+01 -8.91401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.48641e+04 -1.23883e+05 3.09208e+04 -9.29627e+04 Temperature Pressure (bar) Constr. rmsd 3.02841e+02 6.42019e+01 2.02926e-04 DD step 5969999 load imb.: force 2.6% Step Time Lambda 5970000 119400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98469e+03 1.19411e+04 1.50163e+01 7.38443e+01 -8.97648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34227e+04 -1.50223e+04 -1.23195e+05 3.01998e+04 -9.29955e+04 Temperature Pressure (bar) Constr. rmsd 2.95780e+02 1.47917e+01 1.94316e-04 DD step 5974999 load imb.: force 1.6% Step Time Lambda 5975000 119500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00983e+03 1.18606e+04 2.01373e+01 6.85089e+01 -8.89935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37874e+04 -1.48906e+04 -1.22712e+05 3.03316e+04 -9.23809e+04 Temperature Pressure (bar) Constr. rmsd 2.97071e+02 -1.23428e+01 1.94124e-04 DD step 5979999 load imb.: force 2.1% Step Time Lambda 5980000 119600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95644e+03 1.17366e+04 1.47051e+01 4.94119e+01 -8.93143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35883e+04 -1.49182e+04 -1.23064e+05 3.03331e+04 -9.27305e+04 Temperature Pressure (bar) Constr. rmsd 2.97086e+02 2.32846e+01 1.96650e-04 DD step 5984999 load imb.: force 2.1% Step Time Lambda 5985000 119700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09768e+03 1.19575e+04 2.31890e+01 5.09211e+01 -8.99334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31107e+04 -1.49844e+04 -1.22899e+05 3.05412e+04 -9.23580e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 -7.75994e+01 1.96493e-04 DD step 5989999 load imb.: force 2.7% Step Time Lambda 5990000 119800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21695e+03 1.19174e+04 2.65030e+01 4.57195e+01 -8.91254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35387e+04 -1.50928e+04 -1.22550e+05 3.03256e+04 -9.22248e+04 Temperature Pressure (bar) Constr. rmsd 2.97012e+02 2.33892e+01 1.93607e-04 DD step 5994999 load imb.: force 1.1% Step Time Lambda 5995000 119900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10974e+03 1.20969e+04 2.33449e+01 5.60739e+01 -8.89331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42658e+04 -1.50221e+04 -1.22935e+05 3.13215e+04 -9.16134e+04 Temperature Pressure (bar) Constr. rmsd 3.06766e+02 2.28487e+01 1.99173e-04 DD step 5999999 load imb.: force 2.5% Step Time Lambda 6000000 120000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12799e+03 1.16094e+04 1.59864e+01 5.56514e+01 -8.90078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27056e+04 -1.47979e+04 -1.21702e+05 3.09915e+04 -9.07107e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 2.85677e+01 1.99938e-04 DD step 6004999 load imb.: force 2.6% Step Time Lambda 6005000 120100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19702e+03 1.19580e+04 1.46214e+01 1.07261e+02 -8.90158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44238e+04 -1.51079e+04 -1.23271e+05 3.07536e+04 -9.25170e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 -1.80159e+01 1.88040e-04 DD step 6009999 load imb.: force 1.7% Step Time Lambda 6010000 120200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06841e+03 1.18872e+04 1.84740e+01 5.13495e+01 -8.90244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39755e+04 -1.50349e+04 -1.23009e+05 3.09627e+04 -9.20466e+04 Temperature Pressure (bar) Constr. rmsd 3.03252e+02 5.17963e+01 2.00972e-04 DD step 6014999 load imb.: force 6.1% Step Time Lambda 6015000 120300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07508e+03 1.18416e+04 1.46975e+01 7.80369e+01 -8.88509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35467e+04 -1.49778e+04 -1.22366e+05 3.09446e+04 -9.14215e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 8.36516e+00 1.87090e-04 Writing checkpoint, step 6017175 at Sat Mar 7 00:34:23 2015 DD step 6019999 load imb.: force 2.8% Step Time Lambda 6020000 120400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01117e+03 1.19062e+04 1.43613e+01 4.62189e+01 -8.92728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33603e+04 -1.49817e+04 -1.22637e+05 3.10488e+04 -9.15881e+04 Temperature Pressure (bar) Constr. rmsd 3.04095e+02 -4.69613e+01 2.00803e-04 DD step 6024999 load imb.: force 3.4% Step Time Lambda 6025000 120500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13395e+03 1.17658e+04 1.11220e+01 6.28491e+01 -8.93371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36380e+04 -1.48835e+04 -1.22885e+05 3.03039e+04 -9.25809e+04 Temperature Pressure (bar) Constr. rmsd 2.96800e+02 4.44345e+01 1.96298e-04 DD step 6029999 load imb.: force 1.8% Step Time Lambda 6030000 120600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92389e+03 1.18758e+04 3.15315e+01 7.13796e+01 -8.94931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38740e+04 -1.49385e+04 -1.23403e+05 3.06857e+04 -9.27173e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 3.05392e+01 1.87414e-04 DD step 6034999 load imb.: force 2.4% Step Time Lambda 6035000 120700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14447e+03 1.20510e+04 2.11254e+01 6.32480e+01 -8.94208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39954e+04 -1.51284e+04 -1.23265e+05 3.04797e+04 -9.27850e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 -3.29079e+01 1.86680e-04 DD step 6039999 load imb.: force 3.7% Step Time Lambda 6040000 120800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94660e+03 1.18261e+04 2.98446e+01 5.44082e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33381e+04 -1.50071e+04 -1.22804e+05 3.07678e+04 -9.20365e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -2.81394e+01 1.92768e-04 DD step 6044999 load imb.: force 2.8% Step Time Lambda 6045000 120900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88517e+03 1.18343e+04 1.49282e+01 5.77772e+01 -8.89762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40447e+04 -1.49066e+04 -1.23135e+05 3.05485e+04 -9.25868e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -8.11352e+00 1.89104e-04 DD step 6049999 load imb.: force 2.6% Step Time Lambda 6050000 121000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03929e+03 1.20316e+04 3.44900e+01 5.79942e+01 -8.89619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40175e+04 -1.50469e+04 -1.22863e+05 3.09930e+04 -9.18699e+04 Temperature Pressure (bar) Constr. rmsd 3.03549e+02 -3.61103e+00 1.95239e-04 DD step 6054999 load imb.: force 2.9% Step Time Lambda 6055000 121100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88855e+03 1.20060e+04 1.59608e+01 6.39886e+01 -8.84937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43061e+04 -1.49762e+04 -1.22802e+05 3.07028e+04 -9.20988e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 2.54195e+01 1.91397e-04 DD step 6059999 load imb.: force 1.5% Step Time Lambda 6060000 121200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16864e+03 1.19643e+04 2.93022e+01 6.98803e+01 -8.90007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.51928e+04 -1.23458e+05 3.06742e+04 -9.27837e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -1.27420e+00 1.96027e-04 DD step 6064999 load imb.: force 3.7% Step Time Lambda 6065000 121300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94291e+03 1.20280e+04 1.73018e+01 4.20771e+01 -8.93101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35881e+04 -1.50553e+04 -1.22923e+05 3.06370e+04 -9.22863e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -3.42537e+01 1.80566e-04 DD step 6069999 load imb.: force 3.6% Step Time Lambda 6070000 121400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87153e+03 1.17966e+04 1.50402e+01 6.24985e+01 -8.94072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36409e+04 -1.48461e+04 -1.23149e+05 3.07170e+04 -9.24315e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 -4.18536e+01 1.97291e-04 DD step 6074999 load imb.: force 1.9% Step Time Lambda 6075000 121500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17095e+03 1.18289e+04 8.77090e+00 9.13002e+01 -8.91220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36955e+04 -1.48936e+04 -1.22611e+05 3.07933e+04 -9.18178e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 5.94962e+00 2.01707e-04 DD step 6079999 load imb.: force 4.1% Step Time Lambda 6080000 121600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06759e+03 1.18539e+04 4.13964e+01 5.62406e+01 -8.94009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31265e+04 -1.49299e+04 -1.22438e+05 3.03451e+04 -9.20930e+04 Temperature Pressure (bar) Constr. rmsd 2.97203e+02 -9.10926e+01 1.91644e-04 DD step 6084999 load imb.: force 2.2% Step Time Lambda 6085000 121700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10038e+03 1.20614e+04 8.62220e+00 4.85271e+01 -8.85548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40021e+04 -1.49654e+04 -1.22303e+05 3.03825e+04 -9.19209e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 1.12823e+01 1.86682e-04 DD step 6089999 load imb.: force 1.5% Step Time Lambda 6090000 121800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21796e+03 1.18002e+04 1.62937e+01 7.39808e+01 -8.94866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41062e+04 -1.49690e+04 -1.23453e+05 3.11784e+04 -9.22749e+04 Temperature Pressure (bar) Constr. rmsd 3.05364e+02 4.05681e+01 1.99106e-04 DD step 6094999 load imb.: force 2.3% Step Time Lambda 6095000 121900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00432e+03 1.18899e+04 8.91152e+00 5.19656e+01 -8.96790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45109e+04 -1.50192e+04 -1.24254e+05 3.09521e+04 -9.33019e+04 Temperature Pressure (bar) Constr. rmsd 3.03148e+02 -1.10475e+01 1.96740e-04 DD step 6099999 load imb.: force 2.3% Step Time Lambda 6100000 122000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00157e+03 1.17153e+04 2.11390e+01 7.72783e+01 -8.90379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36348e+04 -1.50472e+04 -1.22905e+05 3.08387e+04 -9.20659e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 1.44154e+01 1.94924e-04 DD step 6104999 load imb.: force 4.2% Step Time Lambda 6105000 122100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97678e+03 1.19608e+04 3.32333e+01 7.38512e+01 -8.94893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.50686e+04 -1.23949e+05 3.08613e+04 -9.30880e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 1.16693e+01 2.12464e-04 DD step 6109999 load imb.: force 1.6% Step Time Lambda 6110000 122200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27133e+03 1.18057e+04 2.22504e+01 6.30121e+01 -8.86022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41963e+04 -1.50563e+04 -1.22693e+05 3.06469e+04 -9.20456e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 1.18484e+02 1.86488e-04 DD step 6114999 load imb.: force 0.9% Step Time Lambda 6115000 122300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92872e+03 1.16703e+04 2.13736e+01 7.18438e+01 -8.88966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31334e+04 -1.48806e+04 -1.22218e+05 3.07260e+04 -9.14923e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 -3.36387e+01 2.04756e-04 DD step 6119999 load imb.: force 2.4% Step Time Lambda 6120000 122400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20713e+03 1.17609e+04 5.19067e+00 6.86914e+01 -8.93399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44048e+04 -1.51515e+04 -1.23854e+05 3.07634e+04 -9.30909e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 6.16780e+01 1.84294e-04 DD step 6124999 load imb.: force 3.8% Step Time Lambda 6125000 122500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04590e+03 1.19886e+04 1.55284e+01 4.00404e+01 -8.94401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47632e+04 -1.51224e+04 -1.24236e+05 3.06152e+04 -9.36205e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 7.13604e+00 1.98668e-04 DD step 6129999 load imb.: force 1.3% Step Time Lambda 6130000 122600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19086e+03 1.18794e+04 1.53932e+01 5.51477e+01 -8.95623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40122e+04 -1.50823e+04 -1.23516e+05 3.09657e+04 -9.25503e+04 Temperature Pressure (bar) Constr. rmsd 3.03282e+02 3.35243e+00 2.05827e-04 DD step 6134999 load imb.: force 5.2% Step Time Lambda 6135000 122700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22755e+03 1.20398e+04 2.18304e+01 5.13098e+01 -8.99733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.52163e+04 -1.23838e+05 3.06281e+04 -9.32100e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 -2.96873e+00 1.99053e-04 DD step 6139999 load imb.: force 1.9% Step Time Lambda 6140000 122800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99831e+03 1.17733e+04 2.31112e+01 7.35015e+01 -8.90926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36225e+04 -1.49017e+04 -1.22748e+05 3.08308e+04 -9.19177e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 2.61487e+01 1.98563e-04 DD step 6144999 load imb.: force 1.7% Step Time Lambda 6145000 122900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12574e+03 1.17955e+04 2.09987e+01 5.56056e+01 -8.89787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40944e+04 -1.50233e+04 -1.23099e+05 3.04845e+04 -9.26141e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 1.73064e+00 1.96437e-04 DD step 6149999 load imb.: force 2.4% Step Time Lambda 6150000 123000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78338e+03 1.17223e+04 2.04884e+01 5.82660e+01 -8.85700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41309e+04 -1.51204e+04 -1.23237e+05 3.00927e+04 -9.31441e+04 Temperature Pressure (bar) Constr. rmsd 2.94731e+02 -1.57418e+01 1.92502e-04 DD step 6154999 load imb.: force 4.2% Step Time Lambda 6155000 123100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85308e+03 1.20554e+04 2.14900e+01 5.39694e+01 -8.95703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41923e+04 -1.50464e+04 -1.23825e+05 3.05465e+04 -9.32785e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -8.86569e+01 1.90965e-04 DD step 6159999 load imb.: force 4.2% Step Time Lambda 6160000 123200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97631e+03 1.18538e+04 2.19016e+01 6.14610e+01 -8.89935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40503e+04 -1.50267e+04 -1.23157e+05 3.06794e+04 -9.24776e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 2.72923e+00 2.11677e-04 DD step 6164999 load imb.: force 2.4% Step Time Lambda 6165000 123300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89327e+03 1.15992e+04 2.46392e+01 8.31505e+01 -8.91197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31275e+04 -1.48883e+04 -1.22535e+05 3.04507e+04 -9.20846e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 -9.28952e+00 1.78909e-04 DD step 6169999 load imb.: force 3.4% Step Time Lambda 6170000 123400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05427e+03 1.19483e+04 1.31847e+01 3.91423e+01 -8.96834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41247e+04 -1.49980e+04 -1.23751e+05 3.02620e+04 -9.34892e+04 Temperature Pressure (bar) Constr. rmsd 2.96389e+02 -6.92852e+01 2.07484e-04 DD step 6174999 load imb.: force 3.2% Step Time Lambda 6175000 123500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00924e+03 1.19718e+04 1.65344e+01 4.31655e+01 -8.89844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42672e+04 -1.50875e+04 -1.23298e+05 3.06323e+04 -9.26660e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 1.19652e+01 2.01742e-04 DD step 6179999 load imb.: force 2.7% Step Time Lambda 6180000 123600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98186e+03 1.18532e+04 1.37164e+01 6.75766e+01 -8.95031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34623e+04 -1.49395e+04 -1.22988e+05 3.03917e+04 -9.25968e+04 Temperature Pressure (bar) Constr. rmsd 2.97659e+02 -4.65948e+00 2.00931e-04 DD step 6184999 load imb.: force 2.2% Step Time Lambda 6185000 123700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15069e+03 1.18883e+04 3.11759e+01 5.71870e+01 -8.94824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40388e+04 -1.50515e+04 -1.23445e+05 3.09035e+04 -9.25418e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 4.43651e+01 1.84977e-04 DD step 6189999 load imb.: force 3.1% Step Time Lambda 6190000 123800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99277e+03 1.16578e+04 7.42410e+00 6.13185e+01 -8.89439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35987e+04 -1.49942e+04 -1.22817e+05 3.10396e+04 -9.17778e+04 Temperature Pressure (bar) Constr. rmsd 3.04005e+02 3.52187e+01 2.16642e-04 DD step 6194999 load imb.: force 3.2% Step Time Lambda 6195000 123900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97219e+03 1.18354e+04 1.37323e+01 4.11768e+01 -8.97015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35110e+04 -1.49107e+04 -1.23261e+05 3.07962e+04 -9.24645e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 -5.96502e+01 2.04314e-04 DD step 6199999 load imb.: force 3.6% Step Time Lambda 6200000 124000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05042e+03 1.18891e+04 2.08756e+01 5.72545e+01 -8.97326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35508e+04 -1.50225e+04 -1.23288e+05 3.03963e+04 -9.28920e+04 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 4.30513e+01 1.94846e-04 DD step 6204999 load imb.: force 4.6% Step Time Lambda 6205000 124100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90244e+03 1.19921e+04 1.35627e+01 7.49438e+01 -8.93310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38229e+04 -1.49610e+04 -1.23132e+05 3.06665e+04 -9.24654e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 9.28588e+01 1.89049e-04 DD step 6209999 load imb.: force 1.9% Step Time Lambda 6210000 124200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03312e+03 1.19071e+04 3.30564e+01 5.78139e+01 -8.95472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40323e+04 -1.48814e+04 -1.23430e+05 3.07720e+04 -9.26579e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 -1.46786e+02 1.95129e-04 DD step 6214999 load imb.: force 2.3% Step Time Lambda 6215000 124300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08128e+03 1.19715e+04 2.25637e+01 5.20617e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34594e+04 -1.50614e+04 -1.22771e+05 3.06609e+04 -9.21098e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 6.86143e+01 2.04357e-04 Writing checkpoint, step 6216780 at Sat Mar 7 00:49:23 2015 DD step 6219999 load imb.: force 2.7% Step Time Lambda 6220000 124400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27755e+03 1.19322e+04 2.98648e+01 5.19556e+01 -8.98868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33249e+04 -1.50044e+04 -1.22925e+05 3.03100e+04 -9.26146e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 -5.08919e-02 1.96311e-04 DD step 6224999 load imb.: force 2.4% Step Time Lambda 6225000 124500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16098e+03 1.17373e+04 3.51540e+01 8.52137e+01 -8.91044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43037e+04 -1.49801e+04 -1.23370e+05 3.06266e+04 -9.27431e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 4.76761e+01 1.93296e-04 DD step 6229999 load imb.: force 2.8% Step Time Lambda 6230000 124600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86400e+03 1.19521e+04 1.97530e+01 6.64183e+01 -8.88991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37011e+04 -1.49822e+04 -1.22680e+05 3.05351e+04 -9.21450e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 -4.06901e+01 2.02139e-04 DD step 6234999 load imb.: force 3.3% Step Time Lambda 6235000 124700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92389e+03 1.17997e+04 1.90280e+01 5.30258e+01 -8.92212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37149e+04 -1.50379e+04 -1.23178e+05 3.05306e+04 -9.26478e+04 Temperature Pressure (bar) Constr. rmsd 2.99020e+02 -4.82225e+01 1.88603e-04 DD step 6239999 load imb.: force 2.1% Step Time Lambda 6240000 124800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13497e+03 1.17164e+04 1.71223e+01 4.37334e+01 -8.89279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44385e+04 -1.50277e+04 -1.23482e+05 3.09372e+04 -9.25447e+04 Temperature Pressure (bar) Constr. rmsd 3.03002e+02 8.85429e+01 1.91936e-04 DD step 6244999 load imb.: force 2.9% Step Time Lambda 6245000 124900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29173e+03 1.20030e+04 1.36074e+01 4.91439e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43687e+04 -1.51296e+04 -1.23483e+05 3.04397e+04 -9.30429e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 1.44230e+02 2.01232e-04 DD step 6249999 load imb.: force 2.9% Step Time Lambda 6250000 125000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07815e+03 1.18531e+04 1.98081e+01 5.46865e+01 -8.93535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38843e+04 -1.49339e+04 -1.23166e+05 3.07190e+04 -9.24469e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 4.47519e+01 2.00820e-04 DD step 6254999 load imb.: force 1.8% Step Time Lambda 6255000 125100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07197e+03 1.17631e+04 2.33719e+01 5.38182e+01 -8.95710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34607e+04 -1.49231e+04 -1.23043e+05 3.03240e+04 -9.27185e+04 Temperature Pressure (bar) Constr. rmsd 2.96996e+02 3.89926e+01 1.99040e-04 DD step 6259999 load imb.: force 2.4% Step Time Lambda 6260000 125200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02291e+03 1.18413e+04 1.83434e+01 5.28279e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36454e+04 -1.49431e+04 -1.22845e+05 3.13572e+04 -9.14877e+04 Temperature Pressure (bar) Constr. rmsd 3.07115e+02 1.50998e+01 2.02086e-04 DD step 6264999 load imb.: force 2.5% Step Time Lambda 6265000 125300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15537e+03 1.18885e+04 1.41227e+01 5.43083e+01 -8.88343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40313e+04 -1.49898e+04 -1.22743e+05 3.09581e+04 -9.17849e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 -8.39083e+01 1.97373e-04 DD step 6269999 load imb.: force 5.1% Step Time Lambda 6270000 125400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16911e+03 1.18264e+04 3.62565e+01 5.69518e+01 -8.92688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35805e+04 -1.50714e+04 -1.22832e+05 3.10515e+04 -9.17805e+04 Temperature Pressure (bar) Constr. rmsd 3.04122e+02 -5.22487e+01 2.01862e-04 DD step 6274999 load imb.: force 3.0% Step Time Lambda 6275000 125500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08235e+03 1.20021e+04 1.62368e+01 6.30547e+01 -8.92308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38067e+04 -1.50503e+04 -1.22924e+05 3.05128e+04 -9.24112e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -7.20295e+01 2.02119e-04 DD step 6279999 load imb.: force 2.3% Step Time Lambda 6280000 125600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03187e+03 1.18533e+04 4.47610e+00 6.11165e+01 -8.96754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37857e+04 -1.49904e+04 -1.23501e+05 3.05596e+04 -9.29412e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 6.01307e+01 1.98684e-04 DD step 6284999 load imb.: force 3.2% Step Time Lambda 6285000 125700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07912e+03 1.19327e+04 2.62741e+01 6.72488e+01 -8.91259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39850e+04 -1.50067e+04 -1.23012e+05 3.07879e+04 -9.22244e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 -1.17718e+01 1.89006e-04 DD step 6289999 load imb.: force 5.1% Step Time Lambda 6290000 125800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91298e+03 1.17727e+04 1.77776e+01 5.85609e+01 -8.94028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37674e+04 -1.49789e+04 -1.23387e+05 3.03469e+04 -9.30402e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 5.42501e+01 1.86483e-04 DD step 6294999 load imb.: force 1.5% Step Time Lambda 6295000 125900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03716e+03 1.20313e+04 1.27637e+01 5.57530e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35035e+04 -1.49320e+04 -1.22632e+05 3.09454e+04 -9.16868e+04 Temperature Pressure (bar) Constr. rmsd 3.03082e+02 1.75956e+01 2.02113e-04 DD step 6299999 load imb.: force 3.1% Step Time Lambda 6300000 126000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19174e+03 1.18103e+04 6.33140e+00 4.98336e+01 -8.94826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38050e+04 -1.49481e+04 -1.23177e+05 3.08683e+04 -9.23092e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 8.09610e+00 2.00892e-04 DD step 6304999 load imb.: force 2.2% Step Time Lambda 6305000 126100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06705e+03 1.18811e+04 2.05869e+01 7.00067e+01 -8.91339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42449e+04 -1.50193e+04 -1.23359e+05 3.05688e+04 -9.27905e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -5.70599e+01 1.93506e-04 DD step 6309999 load imb.: force 2.7% Step Time Lambda 6310000 126200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01963e+03 1.19023e+04 1.84165e+01 6.54381e+01 -8.96152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34845e+04 -1.48612e+04 -1.22955e+05 3.10076e+04 -9.19475e+04 Temperature Pressure (bar) Constr. rmsd 3.03692e+02 6.35170e+01 2.01614e-04 DD step 6314999 load imb.: force 5.9% Step Time Lambda 6315000 126300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91260e+03 1.18533e+04 1.28062e+01 6.00624e+01 -8.93864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37303e+04 -1.49055e+04 -1.23184e+05 3.06605e+04 -9.25230e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 4.44627e+01 1.99896e-04 DD step 6319999 load imb.: force 1.6% Step Time Lambda 6320000 126400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03701e+03 1.18683e+04 1.77830e+01 5.95263e+01 -8.88403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36772e+04 -1.49008e+04 -1.22436e+05 3.05151e+04 -9.19206e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 4.77379e+01 2.05645e-04 DD step 6324999 load imb.: force 3.3% Step Time Lambda 6325000 126500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99490e+03 1.17465e+04 1.72006e+01 3.93660e+01 -8.94921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33992e+04 -1.50537e+04 -1.23147e+05 3.05948e+04 -9.25523e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 5.99437e+00 1.80649e-04 DD step 6329999 load imb.: force 4.5% Step Time Lambda 6330000 126600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09988e+03 1.18359e+04 2.43511e+01 7.58639e+01 -8.95555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35372e+04 -1.50456e+04 -1.23102e+05 3.06302e+04 -9.24720e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 -5.54986e+01 1.94074e-04 DD step 6334999 load imb.: force 1.7% Step Time Lambda 6335000 126700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98358e+03 1.18331e+04 1.91199e+01 5.39022e+01 -8.94443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41963e+04 -1.49615e+04 -1.23712e+05 3.07535e+04 -9.29589e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -4.99112e+01 1.91558e-04 DD step 6339999 load imb.: force 0.9% Step Time Lambda 6340000 126800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95486e+03 1.16371e+04 9.04214e+00 5.75828e+01 -8.94895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36848e+04 -1.50573e+04 -1.23573e+05 3.04959e+04 -9.30772e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 1.28114e+01 1.91763e-04 DD step 6344999 load imb.: force 3.2% Step Time Lambda 6345000 126900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07225e+03 1.19212e+04 9.61777e+00 4.80170e+01 -8.93078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38639e+04 -1.50884e+04 -1.23209e+05 3.10624e+04 -9.21466e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 7.10581e+01 2.06387e-04 DD step 6349999 load imb.: force 1.9% Step Time Lambda 6350000 127000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99710e+03 1.19240e+04 2.59276e+01 6.69042e+01 -8.93973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35770e+04 -1.50081e+04 -1.22968e+05 3.14854e+04 -9.14830e+04 Temperature Pressure (bar) Constr. rmsd 3.08371e+02 -5.50394e+01 2.18629e-04 DD step 6354999 load imb.: force 3.2% Step Time Lambda 6355000 127100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19032e+03 1.18462e+04 2.42581e+01 4.55888e+01 -8.92445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43567e+04 -1.51693e+04 -1.23664e+05 3.08095e+04 -9.28546e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 1.10739e+00 1.99780e-04 DD step 6359999 load imb.: force 3.5% Step Time Lambda 6360000 127200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97323e+03 1.19904e+04 2.76112e+01 3.91527e+01 -8.97067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37321e+04 -1.50486e+04 -1.23457e+05 3.04643e+04 -9.29926e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 -8.85270e+01 1.95961e-04 DD step 6364999 load imb.: force 3.1% Step Time Lambda 6365000 127300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92889e+03 1.16086e+04 9.49256e+00 6.31605e+01 -8.94259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30313e+04 -1.48088e+04 -1.22656e+05 3.06417e+04 -9.20142e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 6.25702e+01 1.88160e-04 DD step 6369999 load imb.: force 3.2% Step Time Lambda 6370000 127400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94309e+03 1.19649e+04 1.65489e+01 5.54905e+01 -8.91931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35300e+04 -1.51066e+04 -1.22850e+05 3.04592e+04 -9.23905e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 -6.44859e+01 1.99629e-04 DD step 6374999 load imb.: force 3.1% Step Time Lambda 6375000 127500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13949e+03 1.16884e+04 1.17380e+01 5.60321e+01 -8.94030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38587e+04 -1.50182e+04 -1.23384e+05 3.09759e+04 -9.24084e+04 Temperature Pressure (bar) Constr. rmsd 3.03382e+02 6.83052e+01 1.91285e-04 DD step 6379999 load imb.: force 2.9% Step Time Lambda 6380000 127600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13595e+03 1.19092e+04 1.76454e+01 6.01060e+01 -8.97256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44410e+04 -1.51621e+04 -1.24206e+05 3.02859e+04 -9.39199e+04 Temperature Pressure (bar) Constr. rmsd 2.96623e+02 -1.11774e+01 1.96850e-04 DD step 6384999 load imb.: force 4.3% Step Time Lambda 6385000 127700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94247e+03 1.17377e+04 2.29404e+01 7.26274e+01 -8.92896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32623e+04 -1.48237e+04 -1.22600e+05 3.04764e+04 -9.21234e+04 Temperature Pressure (bar) Constr. rmsd 2.98489e+02 2.77279e+01 1.96528e-04 DD step 6389999 load imb.: force 2.4% Step Time Lambda 6390000 127800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78514e+03 1.19287e+04 2.41234e+01 4.65851e+01 -8.96255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44122e+04 -1.50254e+04 -1.24279e+05 3.09928e+04 -9.32859e+04 Temperature Pressure (bar) Constr. rmsd 3.03546e+02 -4.75984e+01 2.03008e-04 DD step 6394999 load imb.: force 3.5% Step Time Lambda 6395000 127900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97063e+03 1.16643e+04 1.15781e+01 4.11626e+01 -8.89610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37339e+04 -1.49259e+04 -1.22933e+05 3.07172e+04 -9.22159e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 4.30069e+00 1.93328e-04 DD step 6399999 load imb.: force 4.1% Step Time Lambda 6400000 128000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15395e+03 1.19037e+04 2.31845e+01 5.44542e+01 -8.93490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42818e+04 -1.51754e+04 -1.23671e+05 3.09689e+04 -9.27020e+04 Temperature Pressure (bar) Constr. rmsd 3.03313e+02 -4.55833e+00 1.96335e-04 DD step 6404999 load imb.: force 2.5% Step Time Lambda 6405000 128100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11587e+03 1.19690e+04 1.59494e+01 7.53611e+01 -8.88389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40465e+04 -1.51644e+04 -1.22874e+05 3.06297e+04 -9.22439e+04 Temperature Pressure (bar) Constr. rmsd 2.99990e+02 2.13516e+00 2.05264e-04 DD step 6409999 load imb.: force 2.7% Step Time Lambda 6410000 128200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01814e+03 1.18600e+04 1.83119e+01 5.64962e+01 -8.93311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42386e+04 -1.50508e+04 -1.23668e+05 3.07335e+04 -9.29341e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 4.01229e+01 2.02220e-04 DD step 6414999 load imb.: force 3.3% Step Time Lambda 6415000 128300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88159e+03 1.17550e+04 1.22700e+01 7.26035e+01 -8.91044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38213e+04 -1.47609e+04 -1.22965e+05 3.08666e+04 -9.20984e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 2.67284e+01 1.88512e-04 Writing checkpoint, step 6416260 at Sat Mar 7 01:04:23 2015 DD step 6419999 load imb.: force 4.0% Step Time Lambda 6420000 128400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93184e+03 1.17103e+04 1.63940e+01 6.60505e+01 -8.94756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33702e+04 -1.47989e+04 -1.22920e+05 3.00274e+04 -9.28927e+04 Temperature Pressure (bar) Constr. rmsd 2.94091e+02 -2.61176e+01 1.86652e-04 DD step 6424999 load imb.: force 1.4% Step Time Lambda 6425000 128500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10071e+03 1.20068e+04 1.67786e+01 5.92627e+01 -8.92947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.50455e+04 -1.23248e+05 3.04243e+04 -9.28242e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 4.08432e+01 1.85440e-04 DD step 6429999 load imb.: force 2.7% Step Time Lambda 6430000 128600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91636e+03 1.19516e+04 2.50294e+01 4.56233e+01 -8.92887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.50311e+04 -1.23941e+05 3.10693e+04 -9.28721e+04 Temperature Pressure (bar) Constr. rmsd 3.04296e+02 7.27471e+00 1.92827e-04 DD step 6434999 load imb.: force 1.1% Step Time Lambda 6435000 128700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13364e+03 1.22017e+04 1.67573e+01 6.77699e+01 -8.94650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44104e+04 -1.49772e+04 -1.23433e+05 3.06271e+04 -9.28057e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 -3.10393e+00 2.04172e-04 DD step 6439999 load imb.: force 3.2% Step Time Lambda 6440000 128800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17159e+03 1.20669e+04 1.50147e+01 8.01445e+01 -8.89480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46323e+04 -1.51491e+04 -1.23396e+05 3.04137e+04 -9.29820e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -5.77379e+00 1.94059e-04 DD step 6444999 load imb.: force 2.5% Step Time Lambda 6445000 128900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95240e+03 1.18951e+04 9.81373e+00 5.83592e+01 -8.87772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39232e+04 -1.51118e+04 -1.22897e+05 3.03814e+04 -9.25152e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 -1.91281e+01 1.91132e-04 DD step 6449999 load imb.: force 2.9% Step Time Lambda 6450000 129000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09999e+03 1.15184e+04 2.29138e+01 6.29017e+01 -8.95150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34155e+04 -1.49184e+04 -1.23145e+05 3.05464e+04 -9.25982e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 7.56413e+00 1.91819e-04 DD step 6454999 load imb.: force 2.6% Step Time Lambda 6455000 129100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88786e+03 1.16924e+04 2.92785e+01 6.86648e+01 -8.96474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35344e+04 -1.47923e+04 -1.23296e+05 3.08600e+04 -9.24359e+04 Temperature Pressure (bar) Constr. rmsd 3.02246e+02 7.32768e+01 2.03177e-04 DD step 6459999 load imb.: force 1.8% Step Time Lambda 6460000 129200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97234e+03 1.17985e+04 1.33493e+01 4.75285e+01 -8.95057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37553e+04 -1.49326e+04 -1.23362e+05 3.04829e+04 -9.28791e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 -1.21389e+02 1.93096e-04 DD step 6464999 load imb.: force 1.7% Step Time Lambda 6465000 129300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86644e+03 1.19139e+04 1.80604e+01 5.29398e+01 -8.96737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38567e+04 -1.49824e+04 -1.23661e+05 3.04415e+04 -9.32199e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 3.92941e+01 2.00095e-04 DD step 6469999 load imb.: force 2.8% Step Time Lambda 6470000 129400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99352e+03 1.19525e+04 2.74934e+01 4.98749e+01 -8.91729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45067e+04 -1.49918e+04 -1.23648e+05 3.05344e+04 -9.31136e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 6.64375e+01 1.93441e-04 DD step 6474999 load imb.: force 4.1% Step Time Lambda 6475000 129500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05185e+03 1.19947e+04 1.88298e+01 4.84292e+01 -8.92694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41405e+04 -1.50955e+04 -1.23392e+05 3.04241e+04 -9.29675e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 -1.68757e+01 1.97664e-04 DD step 6479999 load imb.: force 2.2% Step Time Lambda 6480000 129600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02622e+03 1.19721e+04 1.94579e+01 8.47983e+01 -8.96908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44086e+04 -1.49370e+04 -1.23934e+05 3.04204e+04 -9.35134e+04 Temperature Pressure (bar) Constr. rmsd 2.97940e+02 2.06455e+00 2.06334e-04 DD step 6484999 load imb.: force 3.4% Step Time Lambda 6485000 129700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95415e+03 1.19078e+04 1.85159e+01 8.50603e+01 -8.91647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40726e+04 -1.51620e+04 -1.23434e+05 3.10829e+04 -9.23508e+04 Temperature Pressure (bar) Constr. rmsd 3.04429e+02 9.51859e+01 1.96166e-04 DD step 6489999 load imb.: force 3.8% Step Time Lambda 6490000 129800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08575e+03 1.17168e+04 1.46453e+01 4.50177e+01 -8.94585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34611e+04 -1.50199e+04 -1.23077e+05 3.09700e+04 -9.21073e+04 Temperature Pressure (bar) Constr. rmsd 3.03323e+02 -5.33822e+01 2.00467e-04 DD step 6494999 load imb.: force 2.9% Step Time Lambda 6495000 129900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12983e+03 1.17808e+04 1.39534e+01 6.18017e+01 -8.91622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44293e+04 -1.50778e+04 -1.23683e+05 3.08074e+04 -9.28754e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 2.27191e+01 2.01497e-04 DD step 6499999 load imb.: force 2.5% Step Time Lambda 6500000 130000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16162e+03 1.19570e+04 1.95735e+01 3.76147e+01 -8.92002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38256e+04 -1.50086e+04 -1.22859e+05 3.03212e+04 -9.25373e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 1.28506e+01 1.98596e-04 DD step 6504999 load imb.: force 1.6% Step Time Lambda 6505000 130100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00875e+03 1.18703e+04 2.85750e+01 5.96025e+01 -8.91863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37628e+04 -1.50286e+04 -1.23010e+05 2.99408e+04 -9.30696e+04 Temperature Pressure (bar) Constr. rmsd 2.93243e+02 -4.66535e+01 1.87749e-04 DD step 6509999 load imb.: force 2.5% Step Time Lambda 6510000 130200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06214e+03 1.19021e+04 2.45741e+01 4.51974e+01 -8.87199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43828e+04 -1.51422e+04 -1.23211e+05 3.03109e+04 -9.29001e+04 Temperature Pressure (bar) Constr. rmsd 2.96868e+02 4.83189e+01 1.89854e-04 DD step 6514999 load imb.: force 3.2% Step Time Lambda 6515000 130300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99213e+03 1.21684e+04 3.21707e+01 6.16550e+01 -8.94684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43470e+04 -1.52667e+04 -1.23828e+05 3.06850e+04 -9.31427e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 4.39820e+01 1.97645e-04 DD step 6519999 load imb.: force 1.7% Step Time Lambda 6520000 130400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04277e+03 1.18542e+04 2.12484e+01 6.27784e+01 -8.94195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35855e+04 -1.50545e+04 -1.23078e+05 3.07205e+04 -9.23580e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 -9.00770e+01 1.90452e-04 DD step 6524999 load imb.: force 3.6% Step Time Lambda 6525000 130500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98280e+03 1.20460e+04 1.32701e+01 4.25743e+01 -8.92218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40333e+04 -1.49643e+04 -1.23135e+05 3.10177e+04 -9.21171e+04 Temperature Pressure (bar) Constr. rmsd 3.03791e+02 -4.71956e+01 1.97604e-04 DD step 6529999 load imb.: force 1.7% Step Time Lambda 6530000 130600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96797e+03 1.18245e+04 2.35560e+01 7.43419e+01 -8.90619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40344e+04 -1.50205e+04 -1.23226e+05 3.04173e+04 -9.28091e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 -1.23504e+02 1.91600e-04 DD step 6534999 load imb.: force 1.4% Step Time Lambda 6535000 130700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01077e+03 1.21180e+04 1.22137e+01 5.59874e+01 -8.93487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42626e+04 -1.50555e+04 -1.23470e+05 3.07748e+04 -9.26950e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 -3.37443e+01 2.10948e-04 DD step 6539999 load imb.: force 2.4% Step Time Lambda 6540000 130800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10870e+03 1.18101e+04 1.85131e+01 6.69985e+01 -8.92501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39130e+04 -1.49267e+04 -1.23086e+05 3.10868e+04 -9.19988e+04 Temperature Pressure (bar) Constr. rmsd 3.04468e+02 -3.81420e+00 2.07615e-04 DD step 6544999 load imb.: force 4.2% Step Time Lambda 6545000 130900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16636e+03 1.17924e+04 2.02878e+01 4.82180e+01 -8.92654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43254e+04 -1.50308e+04 -1.23594e+05 3.04180e+04 -9.31764e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 5.88435e+01 1.98566e-04 DD step 6549999 load imb.: force 2.6% Step Time Lambda 6550000 131000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99867e+03 1.18577e+04 2.09416e+01 6.33679e+01 -8.93738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38727e+04 -1.50568e+04 -1.23363e+05 3.13672e+04 -9.19955e+04 Temperature Pressure (bar) Constr. rmsd 3.07214e+02 4.68417e+01 1.92389e-04 DD step 6554999 load imb.: force 1.9% Step Time Lambda 6555000 131100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09746e+03 1.18569e+04 1.66372e+01 7.27711e+01 -8.89186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38924e+04 -1.50068e+04 -1.22774e+05 3.11427e+04 -9.16314e+04 Temperature Pressure (bar) Constr. rmsd 3.05015e+02 -6.90070e+01 1.99545e-04 DD step 6559999 load imb.: force 1.8% Step Time Lambda 6560000 131200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83530e+03 1.17210e+04 2.43716e+01 5.00541e+01 -8.94070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37590e+04 -1.49211e+04 -1.23456e+05 3.05996e+04 -9.28568e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -9.69474e+01 1.96670e-04 DD step 6564999 load imb.: force 1.4% Step Time Lambda 6565000 131300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90128e+03 1.20341e+04 5.34113e+00 4.41364e+01 -8.96783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43721e+04 -1.50359e+04 -1.24101e+05 3.08573e+04 -9.32442e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 -1.04050e+02 2.06462e-04 DD step 6569999 load imb.: force 1.8% Step Time Lambda 6570000 131400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80003e+03 1.18558e+04 1.17960e+01 5.83445e+01 -8.97168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37337e+04 -1.49437e+04 -1.23668e+05 3.02807e+04 -9.33875e+04 Temperature Pressure (bar) Constr. rmsd 2.96573e+02 2.26376e+01 1.96330e-04 DD step 6574999 load imb.: force 1.7% Step Time Lambda 6575000 131500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18249e+03 1.18531e+04 1.48292e+01 5.87319e+01 -8.96120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42423e+04 -1.50299e+04 -1.23775e+05 3.05882e+04 -9.31868e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 3.38479e+01 1.94556e-04 DD step 6579999 load imb.: force 3.9% Step Time Lambda 6580000 131600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13030e+03 1.18599e+04 2.00943e+01 7.27937e+01 -8.87439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39428e+04 -1.50023e+04 -1.22606e+05 3.05752e+04 -9.20308e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 7.65886e+01 1.91929e-04 DD step 6584999 load imb.: force 2.0% Step Time Lambda 6585000 131700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14638e+03 1.20983e+04 1.49927e+01 6.54221e+01 -8.91220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45321e+04 -1.51619e+04 -1.23491e+05 3.07046e+04 -9.27863e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -2.37899e+01 2.00542e-04 DD step 6589999 load imb.: force 2.5% Step Time Lambda 6590000 131800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07018e+03 1.18056e+04 3.07934e+01 6.32651e+01 -8.95621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40074e+04 -1.48549e+04 -1.23455e+05 3.01793e+04 -9.32752e+04 Temperature Pressure (bar) Constr. rmsd 2.95579e+02 3.36639e+00 2.03463e-04 DD step 6594999 load imb.: force 2.8% Step Time Lambda 6595000 131900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08974e+03 1.17497e+04 2.21942e+01 6.91354e+01 -8.91388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34818e+04 -1.50232e+04 -1.22713e+05 3.05694e+04 -9.21436e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -8.88496e+01 2.00860e-04 DD step 6599999 load imb.: force 3.4% Step Time Lambda 6600000 132000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92129e+03 1.18109e+04 2.24266e+01 4.83134e+01 -8.93151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41502e+04 -1.48325e+04 -1.23495e+05 3.05622e+04 -9.29328e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 1.17211e+02 2.10250e-04 DD step 6604999 load imb.: force 2.7% Step Time Lambda 6605000 132100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00258e+03 1.21719e+04 2.68234e+01 4.52885e+01 -8.92237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44243e+04 -1.51637e+04 -1.23565e+05 3.10874e+04 -9.24776e+04 Temperature Pressure (bar) Constr. rmsd 3.04473e+02 -6.19251e+00 2.06632e-04 DD step 6609999 load imb.: force 2.5% Step Time Lambda 6610000 132200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04697e+03 1.20226e+04 1.58688e+01 4.96457e+01 -8.93558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42745e+04 -1.51128e+04 -1.23608e+05 3.06912e+04 -9.29168e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 3.63238e+01 1.85193e-04 DD step 6614999 load imb.: force 3.5% Step Time Lambda 6615000 132300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09424e+03 1.21699e+04 1.98499e+01 4.51290e+01 -8.97342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37057e+04 -1.52147e+04 -1.23326e+05 3.06169e+04 -9.27086e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 -1.75995e+01 2.02754e-04 Writing checkpoint, step 6615760 at Sat Mar 7 01:19:23 2015 DD step 6619999 load imb.: force 2.4% Step Time Lambda 6620000 132400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03158e+03 1.19263e+04 1.36040e+01 6.13181e+01 -8.88804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36859e+04 -1.49776e+04 -1.22511e+05 3.04888e+04 -9.20223e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 -6.36769e+01 1.93792e-04 DD step 6624999 load imb.: force 2.3% Step Time Lambda 6625000 132500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98189e+03 1.18791e+04 2.68893e+01 6.91083e+01 -8.96969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39130e+04 -1.49553e+04 -1.23608e+05 3.11123e+04 -9.24958e+04 Temperature Pressure (bar) Constr. rmsd 3.04717e+02 1.77598e+00 1.93839e-04 DD step 6629999 load imb.: force 2.7% Step Time Lambda 6630000 132600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15462e+03 1.17782e+04 2.04999e+01 4.86357e+01 -8.98794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41174e+04 -1.50012e+04 -1.23996e+05 3.04521e+04 -9.35439e+04 Temperature Pressure (bar) Constr. rmsd 2.98251e+02 -9.94835e+01 2.02885e-04 DD step 6634999 load imb.: force 2.8% Step Time Lambda 6635000 132700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03648e+03 1.18861e+04 1.72520e+01 5.48313e+01 -8.94750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39158e+04 -1.49504e+04 -1.23347e+05 3.11327e+04 -9.22139e+04 Temperature Pressure (bar) Constr. rmsd 3.04917e+02 -1.70337e+01 1.96996e-04 DD step 6639999 load imb.: force 2.6% Step Time Lambda 6640000 132800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05178e+03 1.21288e+04 1.26782e+01 5.70585e+01 -8.91855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38588e+04 -1.50829e+04 -1.22877e+05 3.08532e+04 -9.20236e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 -4.17080e+01 2.02843e-04 DD step 6644999 load imb.: force 2.2% Step Time Lambda 6645000 132900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94953e+03 1.19864e+04 2.41999e+01 5.93493e+01 -8.96528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40559e+04 -1.50595e+04 -1.23749e+05 3.05387e+04 -9.32100e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 -3.79100e+01 1.91642e-04 DD step 6649999 load imb.: force 2.2% Step Time Lambda 6650000 133000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05551e+03 1.20094e+04 1.44631e+01 6.57989e+01 -8.93061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.51624e+04 -1.23762e+05 3.04790e+04 -9.32828e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 7.61608e+01 1.97846e-04 DD step 6654999 load imb.: force 3.9% Step Time Lambda 6655000 133100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06776e+03 1.16925e+04 1.25632e+01 7.42246e+01 -8.94347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36715e+04 -1.49768e+04 -1.23236e+05 3.06332e+04 -9.26027e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 8.16556e+00 2.01031e-04 DD step 6659999 load imb.: force 3.1% Step Time Lambda 6660000 133200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97793e+03 1.18827e+04 1.98537e+01 6.39534e+01 -8.91826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.51641e+04 -1.23473e+05 3.11164e+04 -9.23568e+04 Temperature Pressure (bar) Constr. rmsd 3.04757e+02 -4.52921e+01 1.94958e-04 DD step 6664999 load imb.: force 4.3% Step Time Lambda 6665000 133300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07633e+03 1.16533e+04 1.00916e+01 6.22243e+01 -9.00599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33937e+04 -1.48112e+04 -1.23463e+05 3.06175e+04 -9.28453e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 -6.61721e+01 1.96939e-04 DD step 6669999 load imb.: force 1.9% Step Time Lambda 6670000 133400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17545e+03 1.21229e+04 2.78492e+01 7.36942e+01 -8.95238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41422e+04 -1.51546e+04 -1.23421e+05 3.05195e+04 -9.29011e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 6.18583e+01 1.95001e-04 DD step 6674999 load imb.: force 3.1% Step Time Lambda 6675000 133500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00480e+03 1.19771e+04 9.69145e+00 5.13342e+01 -8.91824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41930e+04 -1.50050e+04 -1.23337e+05 3.04944e+04 -9.28431e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -1.03649e+02 2.00302e-04 DD step 6679999 load imb.: force 2.2% Step Time Lambda 6680000 133600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29894e+03 1.20297e+04 1.19565e+01 7.03040e+01 -8.90066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.51301e+04 -1.22989e+05 3.05667e+04 -9.24223e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 -2.10761e+00 2.00603e-04 DD step 6684999 load imb.: force 2.5% Step Time Lambda 6685000 133700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98434e+03 1.18314e+04 1.88267e+01 4.98346e+01 -8.90764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44506e+04 -1.49208e+04 -1.23563e+05 3.05717e+04 -9.29918e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 1.80934e+01 1.88686e-04 DD step 6689999 load imb.: force 2.2% Step Time Lambda 6690000 133800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12181e+03 1.17915e+04 1.71942e+01 5.96623e+01 -8.93075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39045e+04 -1.49496e+04 -1.23171e+05 3.03365e+04 -9.28348e+04 Temperature Pressure (bar) Constr. rmsd 2.97119e+02 -1.14718e+00 1.97240e-04 DD step 6694999 load imb.: force 2.5% Step Time Lambda 6695000 133900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95903e+03 1.16904e+04 1.54567e+01 7.14028e+01 -8.94755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39743e+04 -1.48457e+04 -1.23559e+05 3.11071e+04 -9.24521e+04 Temperature Pressure (bar) Constr. rmsd 3.04667e+02 7.43436e+01 2.02120e-04 DD step 6699999 load imb.: force 2.9% Step Time Lambda 6700000 134000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08429e+03 1.21042e+04 2.45496e+01 8.41116e+01 -8.93667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37746e+04 -1.51928e+04 -1.23037e+05 3.05152e+04 -9.25217e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 -8.05487e+01 1.95145e-04 DD step 6704999 load imb.: force 1.8% Step Time Lambda 6705000 134100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06729e+03 1.20610e+04 2.00410e+01 5.37731e+01 -8.89607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40871e+04 -1.50131e+04 -1.22859e+05 3.07507e+04 -9.21081e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 5.51507e+01 1.99880e-04 DD step 6709999 load imb.: force 4.0% Step Time Lambda 6710000 134200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17650e+03 1.19311e+04 2.34773e+01 7.08621e+01 -8.90176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34733e+04 -1.50893e+04 -1.22378e+05 3.05433e+04 -9.18350e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 6.00021e+01 1.97152e-04 DD step 6714999 load imb.: force 2.4% Step Time Lambda 6715000 134300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82369e+03 1.19638e+04 2.17452e+01 5.16996e+01 -8.86110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40763e+04 -1.50154e+04 -1.22842e+05 3.09143e+04 -9.19275e+04 Temperature Pressure (bar) Constr. rmsd 3.02778e+02 -2.45006e+01 1.93418e-04 DD step 6719999 load imb.: force 2.3% Step Time Lambda 6720000 134400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04324e+03 1.18569e+04 1.41433e+01 5.56003e+01 -8.93626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38666e+04 -1.50476e+04 -1.23307e+05 3.03411e+04 -9.29659e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 7.09357e+01 2.02004e-04 DD step 6724999 load imb.: force 2.2% Step Time Lambda 6725000 134500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96157e+03 1.19615e+04 1.49382e+01 5.70060e+01 -8.88516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46236e+04 -1.50118e+04 -1.23492e+05 3.05428e+04 -9.29492e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 2.08843e+01 1.99587e-04 DD step 6729999 load imb.: force 2.1% Step Time Lambda 6730000 134600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90400e+03 1.19411e+04 2.02007e+01 4.89939e+01 -8.91143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44335e+04 -1.50639e+04 -1.23697e+05 3.05302e+04 -9.31672e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 7.65406e+00 1.89652e-04 DD step 6734999 load imb.: force 5.2% Step Time Lambda 6735000 134700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83225e+03 1.19056e+04 1.55650e+01 5.75102e+01 -8.92908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41645e+04 -1.50357e+04 -1.23680e+05 3.10296e+04 -9.26505e+04 Temperature Pressure (bar) Constr. rmsd 3.03907e+02 5.34669e+01 2.09227e-04 DD step 6739999 load imb.: force 1.7% Step Time Lambda 6740000 134800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01118e+03 1.18401e+04 1.54028e+01 7.63966e+01 -8.90124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38051e+04 -1.48880e+04 -1.22762e+05 3.05510e+04 -9.22115e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -2.35294e+00 1.94494e-04 DD step 6744999 load imb.: force 2.2% Step Time Lambda 6745000 134900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91127e+03 1.20314e+04 3.21152e+01 4.00918e+01 -8.89714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38678e+04 -1.49875e+04 -1.22812e+05 3.09022e+04 -9.19096e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 -3.94955e+01 1.96903e-04 DD step 6749999 load imb.: force 4.5% Step Time Lambda 6750000 135000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18790e+03 1.18382e+04 1.88411e+01 7.16687e+01 -8.92968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35469e+04 -1.49773e+04 -1.22704e+05 3.06089e+04 -9.20954e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 -6.77400e+00 1.91669e-04 DD step 6754999 load imb.: force 2.4% Step Time Lambda 6755000 135100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78181e+03 1.18220e+04 1.51170e+01 8.94040e+01 -8.96024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37907e+04 -1.48948e+04 -1.23580e+05 3.08450e+04 -9.27346e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 -7.10196e+01 2.01026e-04 DD step 6759999 load imb.: force 1.6% Step Time Lambda 6760000 135200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09523e+03 1.20432e+04 1.68332e+01 4.99694e+01 -8.94679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37003e+04 -1.49764e+04 -1.22939e+05 3.03839e+04 -9.25554e+04 Temperature Pressure (bar) Constr. rmsd 2.97583e+02 -7.32200e+01 1.92439e-04 DD step 6764999 load imb.: force 1.6% Step Time Lambda 6765000 135300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25787e+03 1.20657e+04 9.35953e+00 4.61470e+01 -8.92510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44852e+04 -1.52277e+04 -1.23585e+05 3.01866e+04 -9.33982e+04 Temperature Pressure (bar) Constr. rmsd 2.95651e+02 1.03982e+01 1.94354e-04 DD step 6769999 load imb.: force 1.7% Step Time Lambda 6770000 135400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16424e+03 1.17711e+04 2.55384e+01 8.26455e+01 -8.97599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35750e+04 -1.50088e+04 -1.23300e+05 3.06168e+04 -9.26834e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 -2.42388e+01 2.07706e-04 DD step 6774999 load imb.: force 0.7% Step Time Lambda 6775000 135500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05267e+03 1.20364e+04 1.02590e+01 6.68579e+01 -8.95499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39605e+04 -1.51409e+04 -1.23485e+05 3.06665e+04 -9.28187e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 -3.10910e+01 1.99597e-04 DD step 6779999 load imb.: force 3.2% Step Time Lambda 6780000 135600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94346e+03 1.16447e+04 1.38954e+01 4.91377e+01 -8.90876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39756e+04 -1.48584e+04 -1.23270e+05 3.08354e+04 -9.24350e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 -1.91175e+01 1.97436e-04 DD step 6784999 load imb.: force 3.5% Step Time Lambda 6785000 135700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13261e+03 1.18427e+04 1.74226e+01 6.00715e+01 -8.90551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36299e+04 -1.49589e+04 -1.22591e+05 3.08625e+04 -9.17286e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 2.99941e+01 1.96589e-04 DD step 6789999 load imb.: force 5.3% Step Time Lambda 6790000 135800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05638e+03 1.19578e+04 1.02313e+01 6.57978e+01 -8.91679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41052e+04 -1.50095e+04 -1.23192e+05 3.05338e+04 -9.26586e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -6.45227e+01 2.04498e-04 DD step 6794999 load imb.: force 5.4% Step Time Lambda 6795000 135900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17363e+03 1.19947e+04 1.68968e+01 5.64857e+01 -8.95113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41972e+04 -1.51609e+04 -1.23628e+05 3.08209e+04 -9.28068e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 -1.45819e+00 1.91297e-04 DD step 6799999 load imb.: force 2.8% Step Time Lambda 6800000 136000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18605e+03 1.20440e+04 1.67294e+01 6.02789e+01 -8.90789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39274e+04 -1.51366e+04 -1.22836e+05 3.04382e+04 -9.23977e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 -3.05526e+01 1.93953e-04 DD step 6804999 load imb.: force 3.8% Step Time Lambda 6805000 136100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98174e+03 1.19987e+04 1.92457e+01 4.56256e+01 -8.95090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34537e+04 -1.49581e+04 -1.22876e+05 3.04956e+04 -9.23799e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 -1.04329e+02 1.86605e-04 DD step 6809999 load imb.: force 2.5% Step Time Lambda 6810000 136200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13712e+03 1.19529e+04 1.13845e+01 4.93517e+01 -8.92649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35893e+04 -1.49670e+04 -1.22670e+05 3.11462e+04 -9.15243e+04 Temperature Pressure (bar) Constr. rmsd 3.05049e+02 1.81174e+01 1.96657e-04 DD step 6814999 load imb.: force 3.7% Step Time Lambda 6815000 136300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91534e+03 1.17595e+04 2.30893e+01 5.57160e+01 -8.89667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37750e+04 -1.49564e+04 -1.22944e+05 3.06462e+04 -9.22983e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 1.57339e+01 2.03403e-04 Writing checkpoint, step 6815140 at Sat Mar 7 01:34:23 2015 DD step 6819999 load imb.: force 2.7% Step Time Lambda 6820000 136400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24927e+03 1.19209e+04 1.45054e+01 5.64613e+01 -8.97148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39325e+04 -1.51558e+04 -1.23562e+05 3.03940e+04 -9.31679e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 3.59248e+01 1.84428e-04 DD step 6824999 load imb.: force 2.8% Step Time Lambda 6825000 136500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93114e+03 1.19415e+04 2.54898e+01 6.94774e+01 -8.94170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42369e+04 -1.51028e+04 -1.23789e+05 3.05485e+04 -9.32406e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -5.83298e+01 1.85260e-04 DD step 6829999 load imb.: force 2.6% Step Time Lambda 6830000 136600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08304e+03 1.21417e+04 1.73216e+01 7.06567e+01 -8.97735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41155e+04 -1.51712e+04 -1.23748e+05 3.07124e+04 -9.30352e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 3.61215e+01 1.97413e-04 DD step 6834999 load imb.: force 4.0% Step Time Lambda 6835000 136700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12632e+03 1.15017e+04 1.84065e+01 4.44701e+01 -8.99785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31572e+04 -1.47447e+04 -1.23190e+05 3.05192e+04 -9.26703e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 -5.54880e+00 1.93006e-04 DD step 6839999 load imb.: force 2.7% Step Time Lambda 6840000 136800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19562e+03 1.17800e+04 1.49521e+01 7.55682e+01 -8.94503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37940e+04 -1.50704e+04 -1.23249e+05 3.02784e+04 -9.29702e+04 Temperature Pressure (bar) Constr. rmsd 2.96550e+02 -2.85346e+01 1.96380e-04 DD step 6844999 load imb.: force 1.0% Step Time Lambda 6845000 136900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99589e+03 1.19697e+04 1.16380e+01 7.72203e+01 -8.89577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41253e+04 -1.51973e+04 -1.23226e+05 3.04645e+04 -9.27614e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 -3.14255e+00 1.94964e-04 DD step 6849999 load imb.: force 2.4% Step Time Lambda 6850000 137000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98380e+03 1.19682e+04 1.71783e+01 6.00674e+01 -8.91156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44706e+04 -1.48937e+04 -1.23451e+05 3.12827e+04 -9.21680e+04 Temperature Pressure (bar) Constr. rmsd 3.06386e+02 -1.80389e+01 1.93676e-04 DD step 6854999 load imb.: force 2.0% Step Time Lambda 6855000 137100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07975e+03 1.21365e+04 1.20029e+01 4.63008e+01 -8.92651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50242e+04 -1.52111e+04 -1.24226e+05 3.03952e+04 -9.38307e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -8.97171e+01 2.05033e-04 DD step 6859999 load imb.: force 3.3% Step Time Lambda 6860000 137200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19383e+03 1.18139e+04 1.82742e+01 4.19504e+01 -8.95218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40259e+04 -1.50384e+04 -1.23518e+05 3.08732e+04 -9.26449e+04 Temperature Pressure (bar) Constr. rmsd 3.02375e+02 9.57081e+01 2.07822e-04 DD step 6864999 load imb.: force 3.4% Step Time Lambda 6865000 137300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27623e+03 1.19766e+04 2.16168e+01 5.64131e+01 -8.92996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42409e+04 -1.50891e+04 -1.23299e+05 3.07982e+04 -9.25006e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 1.19591e+01 1.99019e-04 DD step 6869999 load imb.: force 3.7% Step Time Lambda 6870000 137400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90582e+03 1.16891e+04 1.89126e+01 6.41358e+01 -8.94940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35544e+04 -1.49115e+04 -1.23282e+05 3.01631e+04 -9.31190e+04 Temperature Pressure (bar) Constr. rmsd 2.95420e+02 -7.52134e+01 1.91456e-04 DD step 6874999 load imb.: force 3.8% Step Time Lambda 6875000 137500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12161e+03 1.18764e+04 1.40510e+01 6.60289e+01 -8.95330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38155e+04 -1.50523e+04 -1.23323e+05 3.05149e+04 -9.28078e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 8.68223e+01 2.00605e-04 DD step 6879999 load imb.: force 2.9% Step Time Lambda 6880000 137600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14865e+03 1.18958e+04 1.10073e+01 3.66902e+01 -8.93670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38643e+04 -1.50165e+04 -1.23156e+05 3.05290e+04 -9.26267e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 -1.27210e+01 1.89692e-04 DD step 6884999 load imb.: force 3.3% Step Time Lambda 6885000 137700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00608e+03 1.17050e+04 9.50140e+00 4.57813e+01 -8.91440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40669e+04 -1.49303e+04 -1.23375e+05 3.06536e+04 -9.27213e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 1.05513e+02 1.92038e-04 DD step 6889999 load imb.: force 4.0% Step Time Lambda 6890000 137800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04323e+03 1.16950e+04 2.29335e+01 6.17428e+01 -8.94924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.50351e+04 -1.23873e+05 3.03419e+04 -9.35313e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 3.55085e+01 1.93593e-04 DD step 6894999 load imb.: force 2.1% Step Time Lambda 6895000 137900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04880e+03 1.19655e+04 2.27431e+01 6.66470e+01 -8.90860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39102e+04 -1.50320e+04 -1.22925e+05 3.08695e+04 -9.20551e+04 Temperature Pressure (bar) Constr. rmsd 3.02339e+02 -1.35837e+00 1.95193e-04 DD step 6899999 load imb.: force 1.6% Step Time Lambda 6900000 138000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14728e+03 1.19151e+04 1.03741e+01 4.71293e+01 -8.98478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39434e+04 -1.50640e+04 -1.23735e+05 3.12488e+04 -9.24865e+04 Temperature Pressure (bar) Constr. rmsd 3.06055e+02 -1.24736e+01 2.15840e-04 DD step 6904999 load imb.: force 3.0% Step Time Lambda 6905000 138100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32197e+03 1.18609e+04 2.08622e+01 7.24999e+01 -8.92843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29690e+04 -1.50226e+04 -1.22000e+05 3.02187e+04 -9.17809e+04 Temperature Pressure (bar) Constr. rmsd 2.95965e+02 -1.42036e+02 2.00289e-04 DD step 6909999 load imb.: force 3.1% Step Time Lambda 6910000 138200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21135e+03 1.19774e+04 1.15957e+01 5.63743e+01 -8.88886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45901e+04 -1.51762e+04 -1.23398e+05 3.10499e+04 -9.23481e+04 Temperature Pressure (bar) Constr. rmsd 3.04106e+02 8.25753e+01 2.02944e-04 DD step 6914999 load imb.: force 3.1% Step Time Lambda 6915000 138300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82618e+03 1.18697e+04 7.37759e+00 7.70439e+01 -8.86632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47614e+04 -1.49730e+04 -1.23617e+05 3.07981e+04 -9.28192e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 1.63170e+02 1.87460e-04 DD step 6919999 load imb.: force 1.6% Step Time Lambda 6920000 138400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92982e+03 1.16940e+04 2.98542e+01 4.91428e+01 -8.89946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38558e+04 -1.49854e+04 -1.23133e+05 3.06597e+04 -9.24733e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 4.64333e+01 1.91271e-04 DD step 6924999 load imb.: force 2.8% Step Time Lambda 6925000 138500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18948e+03 1.16502e+04 1.37554e+01 6.20932e+01 -8.84025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43000e+04 -1.49573e+04 -1.22744e+05 3.06506e+04 -9.20937e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 2.20566e+01 1.83307e-04 DD step 6929999 load imb.: force 3.7% Step Time Lambda 6930000 138600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06493e+03 1.18389e+04 1.32756e+01 6.70777e+01 -8.95714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39626e+04 -1.50080e+04 -1.23558e+05 3.05507e+04 -9.30072e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -3.68021e+01 2.01862e-04 DD step 6934999 load imb.: force 4.1% Step Time Lambda 6935000 138700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83596e+03 1.17279e+04 2.22624e+01 4.60295e+01 -8.89600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33958e+04 -1.48529e+04 -1.22577e+05 3.02888e+04 -9.22878e+04 Temperature Pressure (bar) Constr. rmsd 2.96652e+02 6.45921e+01 1.89154e-04 DD step 6939999 load imb.: force 1.4% Step Time Lambda 6940000 138800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13132e+03 1.18835e+04 2.01951e+01 4.36946e+01 -8.93130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40007e+04 -1.51238e+04 -1.23359e+05 3.01761e+04 -9.31828e+04 Temperature Pressure (bar) Constr. rmsd 2.95548e+02 -1.08257e+02 1.95695e-04 DD step 6944999 load imb.: force 2.7% Step Time Lambda 6945000 138900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10511e+03 1.19862e+04 1.59758e+01 5.68930e+01 -8.95014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39919e+04 -1.50316e+04 -1.23361e+05 3.02367e+04 -9.31240e+04 Temperature Pressure (bar) Constr. rmsd 2.96142e+02 2.32931e+01 1.91434e-04 DD step 6949999 load imb.: force 1.5% Step Time Lambda 6950000 139000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04366e+03 1.18681e+04 2.18667e+01 8.11967e+01 -8.89250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41836e+04 -1.50647e+04 -1.23158e+05 3.07888e+04 -9.23696e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -3.96521e+01 2.01403e-04 DD step 6954999 load imb.: force 4.4% Step Time Lambda 6955000 139100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10400e+03 1.20989e+04 8.19452e+00 6.58111e+01 -8.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41799e+04 -1.51746e+04 -1.23116e+05 3.06598e+04 -9.24559e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 1.60384e+01 1.99667e-04 DD step 6959999 load imb.: force 2.1% Step Time Lambda 6960000 139200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03816e+03 1.19236e+04 1.64587e+01 6.75401e+01 -9.00600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45676e+04 -1.49998e+04 -1.24582e+05 3.01182e+04 -9.44634e+04 Temperature Pressure (bar) Constr. rmsd 2.94981e+02 8.40196e+00 2.02478e-04 DD step 6964999 load imb.: force 3.0% Step Time Lambda 6965000 139300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24703e+03 1.17956e+04 1.22894e+01 6.95459e+01 -8.94859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40761e+04 -1.50605e+04 -1.23498e+05 3.09162e+04 -9.25820e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 -7.16037e+01 1.94653e-04 DD step 6969999 load imb.: force 5.2% Step Time Lambda 6970000 139400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04099e+03 1.18056e+04 1.55015e+01 5.80025e+01 -8.95347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37420e+04 -1.50053e+04 -1.23362e+05 3.06227e+04 -9.27391e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 -1.37882e+01 1.86967e-04 DD step 6974999 load imb.: force 2.5% Step Time Lambda 6975000 139500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08601e+03 1.19055e+04 5.54296e+00 6.03965e+01 -8.88401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42679e+04 -1.50370e+04 -1.23088e+05 3.02460e+04 -9.28416e+04 Temperature Pressure (bar) Constr. rmsd 2.96233e+02 -1.05928e+01 1.83810e-04 DD step 6979999 load imb.: force 2.0% Step Time Lambda 6980000 139600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85712e+03 1.18450e+04 2.26222e+01 5.64352e+01 -8.93299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36045e+04 -1.49306e+04 -1.23084e+05 3.08300e+04 -9.22537e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -7.90956e+01 1.94047e-04 DD step 6984999 load imb.: force 3.4% Step Time Lambda 6985000 139700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99978e+03 1.19527e+04 1.18496e+01 6.98253e+01 -8.91646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42863e+04 -1.50298e+04 -1.23447e+05 3.03391e+04 -9.31074e+04 Temperature Pressure (bar) Constr. rmsd 2.97145e+02 6.54117e+01 1.88670e-04 DD step 6989999 load imb.: force 2.9% Step Time Lambda 6990000 139800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18064e+03 1.18069e+04 1.04410e+01 5.38785e+01 -8.92588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39805e+04 -1.50516e+04 -1.23239e+05 3.10772e+04 -9.21617e+04 Temperature Pressure (bar) Constr. rmsd 3.04373e+02 3.34311e+01 1.98190e-04 DD step 6994999 load imb.: force 3.1% Step Time Lambda 6995000 139900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01462e+03 1.19850e+04 2.57942e+01 5.33896e+01 -8.95084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45927e+04 -1.51446e+04 -1.24167e+05 3.00223e+04 -9.41447e+04 Temperature Pressure (bar) Constr. rmsd 2.94041e+02 7.85751e+01 1.96792e-04 DD step 6999999 load imb.: force 2.5% Step Time Lambda 7000000 140000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07441e+03 1.19876e+04 9.12552e+00 3.86495e+01 -8.91348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41295e+04 -1.51402e+04 -1.23295e+05 3.06541e+04 -9.26405e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 7.25172e+01 1.91738e-04 DD step 7004999 load imb.: force 4.3% Step Time Lambda 7005000 140100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96012e+03 1.18864e+04 1.99622e+01 7.39413e+01 -8.94342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39093e+04 -1.48144e+04 -1.23217e+05 3.11810e+04 -9.20364e+04 Temperature Pressure (bar) Constr. rmsd 3.05390e+02 1.43789e+02 2.00761e-04 DD step 7009999 load imb.: force 1.4% Step Time Lambda 7010000 140200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15708e+03 1.17910e+04 1.47659e+01 5.61801e+01 -8.89855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40422e+04 -1.51042e+04 -1.23113e+05 3.04463e+04 -9.26666e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -7.52080e+01 2.03888e-04 Writing checkpoint, step 7014695 at Sat Mar 7 01:49:23 2015 DD step 7014999 load imb.: force 3.2% Step Time Lambda 7015000 140300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99727e+03 1.19827e+04 2.82161e+01 6.92204e+01 -8.90751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39603e+04 -1.49596e+04 -1.22918e+05 3.08369e+04 -9.20808e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 -6.62432e+01 2.03753e-04 DD step 7019999 load imb.: force 5.1% Step Time Lambda 7020000 140400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05349e+03 1.20230e+04 2.18582e+01 4.56189e+01 -8.87651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38748e+04 -1.50444e+04 -1.22540e+05 3.10772e+04 -9.14632e+04 Temperature Pressure (bar) Constr. rmsd 3.04373e+02 2.73052e+01 1.95469e-04 DD step 7024999 load imb.: force 2.2% Step Time Lambda 7025000 140500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92239e+03 1.21253e+04 3.06842e+01 5.43976e+01 -8.93537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42013e+04 -1.50744e+04 -1.23497e+05 3.10636e+04 -9.24330e+04 Temperature Pressure (bar) Constr. rmsd 3.04240e+02 -1.94483e+01 1.96667e-04 DD step 7029999 load imb.: force 4.5% Step Time Lambda 7030000 140600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09734e+03 1.18525e+04 1.38604e+01 4.96699e+01 -8.91500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36717e+04 -1.50679e+04 -1.22876e+05 3.05328e+04 -9.23435e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 3.83618e+01 2.00801e-04 DD step 7034999 load imb.: force 2.8% Step Time Lambda 7035000 140700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84241e+03 1.19701e+04 2.03199e+01 6.61047e+01 -8.90791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33957e+04 -1.49603e+04 -1.22536e+05 3.05984e+04 -9.19378e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 -2.99893e+01 2.02399e-04 DD step 7039999 load imb.: force 2.5% Step Time Lambda 7040000 140800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17610e+03 1.17281e+04 2.03317e+01 7.14902e+01 -8.92058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41507e+04 -1.50380e+04 -1.23399e+05 3.01442e+04 -9.32544e+04 Temperature Pressure (bar) Constr. rmsd 2.95235e+02 -1.09259e+00 2.08932e-04 DD step 7044999 load imb.: force 4.5% Step Time Lambda 7045000 140900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98887e+03 1.15921e+04 1.43821e+01 5.46064e+01 -8.95993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35378e+04 -1.48760e+04 -1.23363e+05 3.07321e+04 -9.26310e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -1.61077e+01 2.00803e-04 DD step 7049999 load imb.: force 3.1% Step Time Lambda 7050000 141000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03102e+03 1.18588e+04 1.73380e+01 4.52343e+01 -8.93419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39445e+04 -1.50518e+04 -1.23386e+05 3.08672e+04 -9.25186e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 4.59841e+01 1.92606e-04 DD step 7054999 load imb.: force 1.3% Step Time Lambda 7055000 141100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01602e+03 1.19230e+04 1.64571e+01 6.96203e+01 -8.91931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40821e+04 -1.50454e+04 -1.23296e+05 3.10624e+04 -9.22332e+04 Temperature Pressure (bar) Constr. rmsd 3.04228e+02 -3.73495e+01 2.06530e-04 DD step 7059999 load imb.: force 3.9% Step Time Lambda 7060000 141200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90533e+03 1.20430e+04 3.09702e+01 6.19364e+01 -8.90741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35641e+04 -1.50031e+04 -1.22600e+05 3.04114e+04 -9.21887e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 -3.69178e+01 1.91934e-04 DD step 7064999 load imb.: force 1.9% Step Time Lambda 7065000 141300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13349e+03 1.19494e+04 1.43903e+01 8.18297e+01 -8.91509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41343e+04 -1.51722e+04 -1.23278e+05 3.09201e+04 -9.23583e+04 Temperature Pressure (bar) Constr. rmsd 3.02834e+02 -1.91652e+01 1.91946e-04 DD step 7069999 load imb.: force 3.5% Step Time Lambda 7070000 141400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89985e+03 1.17308e+04 2.62058e+01 7.45931e+01 -8.89148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37531e+04 -1.48837e+04 -1.22820e+05 3.07837e+04 -9.20365e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 6.26408e+01 1.91070e-04 DD step 7074999 load imb.: force 4.0% Step Time Lambda 7075000 141500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06425e+03 1.16688e+04 2.46270e+01 7.09248e+01 -8.89372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39175e+04 -1.49629e+04 -1.22989e+05 3.10072e+04 -9.19818e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 1.54136e+00 1.98725e-04 DD step 7079999 load imb.: force 4.3% Step Time Lambda 7080000 141600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96887e+03 1.18434e+04 1.27420e+01 7.17297e+01 -8.87577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42105e+04 -1.49244e+04 -1.22996e+05 3.04251e+04 -9.25708e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 7.72856e+01 1.98300e-04 DD step 7084999 load imb.: force 1.9% Step Time Lambda 7085000 141700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10130e+03 1.20036e+04 1.04218e+01 6.49207e+01 -8.94311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36587e+04 -1.50811e+04 -1.22991e+05 3.05766e+04 -9.24141e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 -1.95946e+02 1.90397e-04 DD step 7089999 load imb.: force 1.3% Step Time Lambda 7090000 141800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98992e+03 1.18638e+04 1.10434e+01 5.85710e+01 -8.95273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41217e+04 -1.50918e+04 -1.23817e+05 3.06393e+04 -9.31782e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 -5.57234e+01 1.95289e-04 DD step 7094999 load imb.: force 2.9% Step Time Lambda 7095000 141900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12824e+03 1.16271e+04 2.37636e+01 7.14280e+01 -9.00105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35767e+04 -1.49385e+04 -1.23675e+05 3.04051e+04 -9.32700e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 4.65360e+01 1.93960e-04 DD step 7099999 load imb.: force 1.9% Step Time Lambda 7100000 142000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03568e+03 1.20022e+04 2.08198e+01 7.62985e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43441e+04 -1.51239e+04 -1.23749e+05 3.08263e+04 -9.29231e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 1.54385e+01 1.94978e-04 DD step 7104999 load imb.: force 3.4% Step Time Lambda 7105000 142100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14151e+03 1.17551e+04 1.28896e+01 5.39728e+01 -8.91386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40151e+04 -1.50299e+04 -1.23220e+05 3.04631e+04 -9.27569e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 3.69978e+01 1.89666e-04 DD step 7109999 load imb.: force 4.6% Step Time Lambda 7110000 142200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08984e+03 1.17980e+04 1.14451e+01 6.78514e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31199e+04 -1.49974e+04 -1.22338e+05 3.07380e+04 -9.16000e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -9.50750e+01 1.96232e-04 DD step 7114999 load imb.: force 4.4% Step Time Lambda 7115000 142300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18672e+03 1.21370e+04 2.19498e+01 6.31062e+01 -8.99269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44866e+04 -1.51275e+04 -1.24132e+05 3.09911e+04 -9.31412e+04 Temperature Pressure (bar) Constr. rmsd 3.03530e+02 1.05396e+02 2.00171e-04 DD step 7119999 load imb.: force 3.1% Step Time Lambda 7120000 142400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28339e+03 1.18785e+04 1.38848e+01 9.66169e+01 -8.91545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39579e+04 -1.50384e+04 -1.22878e+05 3.08226e+04 -9.20559e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 5.24213e-02 2.09282e-04 DD step 7124999 load imb.: force 4.1% Step Time Lambda 7125000 142500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97834e+03 1.18895e+04 1.76525e+01 5.60271e+01 -9.00216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39166e+04 -1.50120e+04 -1.24009e+05 3.07717e+04 -9.32369e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -2.73340e+01 2.03924e-04 DD step 7129999 load imb.: force 4.8% Step Time Lambda 7130000 142600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06320e+03 1.18735e+04 1.77292e+01 7.05119e+01 -8.95267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40532e+04 -1.50468e+04 -1.23602e+05 3.08041e+04 -9.27976e+04 Temperature Pressure (bar) Constr. rmsd 3.01699e+02 4.10801e+01 1.97608e-04 DD step 7134999 load imb.: force 1.5% Step Time Lambda 7135000 142700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96747e+03 1.17796e+04 1.37590e+01 6.26218e+01 -8.94284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37469e+04 -1.49657e+04 -1.23318e+05 3.04262e+04 -9.28913e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 8.43077e-01 1.93607e-04 DD step 7139999 load imb.: force 3.7% Step Time Lambda 7140000 142800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09229e+03 1.19602e+04 1.25200e+01 5.71483e+01 -8.90557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38204e+04 -1.50896e+04 -1.22844e+05 3.02302e+04 -9.26134e+04 Temperature Pressure (bar) Constr. rmsd 2.96078e+02 7.74593e+00 1.87895e-04 DD step 7144999 load imb.: force 2.8% Step Time Lambda 7145000 142900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03747e+03 1.17866e+04 2.31144e+01 4.56387e+01 -8.92378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40008e+04 -1.50070e+04 -1.23353e+05 3.08094e+04 -9.25433e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 9.66768e+01 1.87937e-04 DD step 7149999 load imb.: force 2.9% Step Time Lambda 7150000 143000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77969e+03 1.18897e+04 1.37960e+01 6.54385e+01 -8.89624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41751e+04 -1.48961e+04 -1.23285e+05 3.05987e+04 -9.26862e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 2.89672e+01 1.95250e-04 DD step 7154999 load imb.: force 3.2% Step Time Lambda 7155000 143100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93261e+03 1.16928e+04 1.07686e+01 3.51882e+01 -8.95713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37394e+04 -1.49558e+04 -1.23595e+05 3.08982e+04 -9.26970e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 1.07694e+02 2.11715e-04 DD step 7159999 load imb.: force 1.3% Step Time Lambda 7160000 143200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10467e+03 1.17186e+04 1.54597e+01 5.11384e+01 -8.91494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40204e+04 -1.49562e+04 -1.23236e+05 3.06738e+04 -9.25623e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 5.80356e+01 2.04086e-04 DD step 7164999 load imb.: force 2.2% Step Time Lambda 7165000 143300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81820e+03 1.20820e+04 1.03119e+01 4.70725e+01 -8.92563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44366e+04 -1.50739e+04 -1.23809e+05 3.06682e+04 -9.31411e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 9.96096e+00 1.96553e-04 DD step 7169999 load imb.: force 5.4% Step Time Lambda 7170000 143400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24974e+03 1.17539e+04 3.59867e+01 4.00597e+01 -8.96572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38867e+04 -1.51165e+04 -1.23581e+05 3.09567e+04 -9.26239e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 -3.76159e+01 2.01050e-04 DD step 7174999 load imb.: force 2.9% Step Time Lambda 7175000 143500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94853e+03 1.16729e+04 1.67412e+01 6.04369e+01 -8.90460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35514e+04 -1.50141e+04 -1.22913e+05 3.03873e+04 -9.25256e+04 Temperature Pressure (bar) Constr. rmsd 2.97617e+02 -3.59889e+01 1.83248e-04 DD step 7179999 load imb.: force 3.9% Step Time Lambda 7180000 143600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05726e+03 1.16485e+04 2.69011e+01 4.67226e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32430e+04 -1.49835e+04 -1.22589e+05 3.05802e+04 -9.20085e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 -7.05648e+01 1.96074e-04 DD step 7184999 load imb.: force 3.3% Step Time Lambda 7185000 143700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87067e+03 1.17939e+04 1.76511e+01 6.22295e+01 -8.86819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.49974e+04 -1.23197e+05 3.03229e+04 -9.28740e+04 Temperature Pressure (bar) Constr. rmsd 2.96986e+02 9.90796e+01 2.08125e-04 DD step 7189999 load imb.: force 3.9% Step Time Lambda 7190000 143800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91681e+03 1.20500e+04 1.42873e+01 7.04099e+01 -8.97852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.50048e+04 -1.23672e+05 3.05290e+04 -9.31427e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 3.88014e+01 1.91533e-04 DD step 7194999 load imb.: force 3.7% Step Time Lambda 7195000 143900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00782e+03 1.18903e+04 2.19181e+01 5.34616e+01 -8.91717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41882e+04 -1.50008e+04 -1.23387e+05 3.09359e+04 -9.24514e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 -1.28029e+01 2.00605e-04 DD step 7199999 load imb.: force 1.7% Step Time Lambda 7200000 144000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98449e+03 1.19435e+04 1.81893e+01 3.60074e+01 -8.95487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36880e+04 -1.50318e+04 -1.23286e+05 3.05437e+04 -9.27426e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 -2.86241e+01 1.96407e-04 DD step 7204999 load imb.: force 1.9% Step Time Lambda 7205000 144100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97768e+03 1.19679e+04 1.25459e+01 8.25055e+01 -8.90445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42492e+04 -1.50693e+04 -1.23322e+05 3.03989e+04 -9.29235e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 2.09811e+01 1.93011e-04 DD step 7209999 load imb.: force 3.0% Step Time Lambda 7210000 144200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11458e+03 1.18437e+04 1.32694e+01 5.60196e+01 -8.88474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41251e+04 -1.51495e+04 -1.23094e+05 3.02429e+04 -9.28514e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 1.60392e+01 1.92514e-04 Writing checkpoint, step 7213975 at Sat Mar 7 02:04:23 2015 DD step 7214999 load imb.: force 2.7% Step Time Lambda 7215000 144300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29111e+03 1.18671e+04 1.28279e+01 5.31749e+01 -8.95200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39717e+04 -1.50405e+04 -1.23308e+05 3.04681e+04 -9.28399e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 -2.78971e+01 2.18402e-04 DD step 7219999 load imb.: force 2.6% Step Time Lambda 7220000 144400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18149e+03 1.19407e+04 2.19557e+01 8.46640e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42185e+04 -1.50671e+04 -1.23439e+05 3.08676e+04 -9.25711e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 -8.75110e+01 1.98809e-04 DD step 7224999 load imb.: force 3.1% Step Time Lambda 7225000 144500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20554e+03 1.19441e+04 1.41456e+01 4.96804e+01 -8.98231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34837e+04 -1.49027e+04 -1.22996e+05 3.04688e+04 -9.25272e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 1.16130e+01 1.90584e-04 DD step 7229999 load imb.: force 1.7% Step Time Lambda 7230000 144600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92906e+03 1.18992e+04 1.22024e+01 6.60612e+01 -8.95044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39534e+04 -1.50464e+04 -1.23598e+05 3.08944e+04 -9.27033e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 -3.76403e+01 2.04954e-04 DD step 7234999 load imb.: force 3.3% Step Time Lambda 7235000 144700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84344e+03 1.18864e+04 1.05618e+01 7.56331e+01 -8.93097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41517e+04 -1.49326e+04 -1.23578e+05 3.10735e+04 -9.25045e+04 Temperature Pressure (bar) Constr. rmsd 3.04337e+02 1.21259e+02 2.08409e-04 DD step 7239999 load imb.: force 2.2% Step Time Lambda 7240000 144800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02837e+03 1.18512e+04 1.56422e+01 4.00087e+01 -8.97848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36295e+04 -1.51316e+04 -1.23611e+05 3.03585e+04 -9.32522e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 -5.77924e+01 1.92187e-04 DD step 7244999 load imb.: force 2.8% Step Time Lambda 7245000 144900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08102e+03 1.19651e+04 2.04718e+01 5.22692e+01 -8.94462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38211e+04 -1.50728e+04 -1.23221e+05 3.07783e+04 -9.24429e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 -3.10768e+01 1.97153e-04 DD step 7249999 load imb.: force 2.5% Step Time Lambda 7250000 145000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11370e+03 1.20313e+04 1.55936e+01 4.08203e+01 -8.85866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43977e+04 -1.51839e+04 -1.22967e+05 3.06040e+04 -9.23628e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 9.13488e+01 1.91987e-04 DD step 7254999 load imb.: force 3.2% Step Time Lambda 7255000 145100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16744e+03 1.17001e+04 1.48270e+01 8.32631e+01 -8.92650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37755e+04 -1.51837e+04 -1.23259e+05 3.02536e+04 -9.30051e+04 Temperature Pressure (bar) Constr. rmsd 2.96307e+02 -2.11576e+01 1.91603e-04 DD step 7259999 load imb.: force 1.1% Step Time Lambda 7260000 145200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20868e+03 1.20474e+04 3.27986e+01 5.73966e+01 -8.91277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48934e+04 -1.51055e+04 -1.23780e+05 3.03532e+04 -9.34272e+04 Temperature Pressure (bar) Constr. rmsd 2.97283e+02 -6.90219e+01 1.88448e-04 DD step 7264999 load imb.: force 3.6% Step Time Lambda 7265000 145300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22003e+03 1.19175e+04 2.66634e+01 4.97288e+01 -8.97886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42522e+04 -1.51973e+04 -1.24024e+05 3.08105e+04 -9.32138e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 5.76463e+01 1.99915e-04 DD step 7269999 load imb.: force 3.5% Step Time Lambda 7270000 145400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98894e+03 1.18408e+04 1.06412e+01 4.79230e+01 -8.87145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42797e+04 -1.50373e+04 -1.23143e+05 3.08675e+04 -9.22756e+04 Temperature Pressure (bar) Constr. rmsd 3.02320e+02 -8.91383e+00 1.95770e-04 DD step 7274999 load imb.: force 2.0% Step Time Lambda 7275000 145500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16019e+03 1.20272e+04 1.57803e+01 6.94573e+01 -8.95639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44143e+04 -1.51320e+04 -1.23838e+05 3.07707e+04 -9.30671e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 2.60782e+01 2.16428e-04 DD step 7279999 load imb.: force 1.6% Step Time Lambda 7280000 145600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26402e+03 1.17849e+04 2.62686e+01 6.09846e+01 -8.90049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.50927e+04 -1.23603e+05 3.03435e+04 -9.32592e+04 Temperature Pressure (bar) Constr. rmsd 2.97187e+02 7.94368e+01 1.90331e-04 DD step 7284999 load imb.: force 2.2% Step Time Lambda 7285000 145700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03310e+03 1.20298e+04 1.18199e+01 7.47457e+01 -8.93132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42314e+04 -1.50854e+04 -1.23481e+05 3.10271e+04 -9.24535e+04 Temperature Pressure (bar) Constr. rmsd 3.03883e+02 1.60177e+01 2.04173e-04 DD step 7289999 load imb.: force 2.5% Step Time Lambda 7290000 145800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95446e+03 1.18282e+04 1.00997e+01 7.07524e+01 -8.88581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36369e+04 -1.48870e+04 -1.22518e+05 3.04312e+04 -9.20873e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 -2.39533e+01 1.97787e-04 DD step 7294999 load imb.: force 2.8% Step Time Lambda 7295000 145900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00980e+03 1.18144e+04 2.04313e+01 4.72323e+01 -8.95202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39308e+04 -1.49779e+04 -1.23537e+05 3.03575e+04 -9.31794e+04 Temperature Pressure (bar) Constr. rmsd 2.97324e+02 4.11283e+01 1.95060e-04 DD step 7299999 load imb.: force 3.4% Step Time Lambda 7300000 146000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85136e+03 1.16789e+04 1.71831e+01 6.97504e+01 -8.90254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35561e+04 -1.47852e+04 -1.22750e+05 3.04187e+04 -9.23308e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 8.88882e+01 1.84893e-04 DD step 7304999 load imb.: force 3.4% Step Time Lambda 7305000 146100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03479e+03 1.19175e+04 6.27760e+00 4.64830e+01 -8.93411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42319e+04 -1.49994e+04 -1.23567e+05 3.11020e+04 -9.24653e+04 Temperature Pressure (bar) Constr. rmsd 3.04617e+02 -5.14887e+01 2.04770e-04 DD step 7309999 load imb.: force 3.1% Step Time Lambda 7310000 146200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05657e+03 1.18410e+04 1.47277e+01 6.10340e+01 -8.85684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40732e+04 -1.50712e+04 -1.22740e+05 3.04655e+04 -9.22741e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 7.01254e+01 2.01892e-04 DD step 7314999 load imb.: force 4.3% Step Time Lambda 7315000 146300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07233e+03 1.20081e+04 2.74599e+01 7.10710e+01 -8.91671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36428e+04 -1.50516e+04 -1.22683e+05 3.05238e+04 -9.21588e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 -1.89624e+01 2.02828e-04 DD step 7319999 load imb.: force 3.9% Step Time Lambda 7320000 146400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04397e+03 1.18782e+04 1.56722e+01 7.73870e+01 -8.90491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32505e+04 -1.49149e+04 -1.22199e+05 3.06418e+04 -9.15574e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 4.35705e+01 2.01333e-04 DD step 7324999 load imb.: force 5.2% Step Time Lambda 7325000 146500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22815e+03 1.17278e+04 2.20210e+01 4.55161e+01 -8.94157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40436e+04 -1.50126e+04 -1.23448e+05 3.05624e+04 -9.28859e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 9.09405e+01 2.03605e-04 DD step 7329999 load imb.: force 2.9% Step Time Lambda 7330000 146600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02438e+03 1.18321e+04 1.30921e+01 5.72048e+01 -8.95283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38981e+04 -1.50358e+04 -1.23535e+05 3.09435e+04 -9.25918e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 9.51261e+00 1.93544e-04 DD step 7334999 load imb.: force 2.7% Step Time Lambda 7335000 146700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00233e+03 1.19751e+04 1.75657e+01 4.79118e+01 -8.93395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37692e+04 -1.50703e+04 -1.23136e+05 3.04550e+04 -9.26811e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 5.72024e+01 2.00073e-04 DD step 7339999 load imb.: force 1.9% Step Time Lambda 7340000 146800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19164e+03 1.18420e+04 3.29608e+01 5.53712e+01 -8.89618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.50968e+04 -1.22854e+05 3.04192e+04 -9.24344e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 9.51805e+00 1.92899e-04 DD step 7344999 load imb.: force 1.0% Step Time Lambda 7345000 146900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78283e+03 1.18699e+04 2.74394e+01 7.87551e+01 -8.92675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41350e+04 -1.48561e+04 -1.23500e+05 3.06723e+04 -9.28273e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 -2.74090e+01 2.09893e-04 DD step 7349999 load imb.: force 4.1% Step Time Lambda 7350000 147000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01160e+03 1.17379e+04 1.17968e+01 7.40552e+01 -8.96076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35210e+04 -1.48899e+04 -1.23183e+05 3.03688e+04 -9.28143e+04 Temperature Pressure (bar) Constr. rmsd 2.97436e+02 4.47300e-01 1.99135e-04 DD step 7354999 load imb.: force 3.7% Step Time Lambda 7355000 147100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03323e+03 1.17601e+04 1.13622e+01 5.61157e+01 -8.97013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35796e+04 -1.50549e+04 -1.23475e+05 3.06434e+04 -9.28316e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 4.22256e+01 2.03467e-04 DD step 7359999 load imb.: force 4.2% Step Time Lambda 7360000 147200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03210e+03 1.18853e+04 2.92697e+01 6.57336e+01 -8.91742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38918e+04 -1.49842e+04 -1.23038e+05 3.07773e+04 -9.22605e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 -1.90240e+01 2.09461e-04 DD step 7364999 load imb.: force 3.3% Step Time Lambda 7365000 147300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19296e+03 1.17892e+04 2.18829e+01 4.70839e+01 -9.01902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37340e+04 -1.50865e+04 -1.23960e+05 3.03367e+04 -9.36230e+04 Temperature Pressure (bar) Constr. rmsd 2.97121e+02 -8.65754e+01 1.99208e-04 DD step 7369999 load imb.: force 2.4% Step Time Lambda 7370000 147400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01208e+03 1.20053e+04 1.37142e+01 5.53158e+01 -8.86230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41464e+04 -1.50306e+04 -1.22714e+05 3.08836e+04 -9.18301e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 4.57055e+01 2.01250e-04 DD step 7374999 load imb.: force 2.7% Step Time Lambda 7375000 147500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14890e+03 1.18083e+04 1.34296e+01 5.31391e+01 -8.92191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39327e+04 -1.49295e+04 -1.23058e+05 3.07564e+04 -9.23012e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 6.96097e+01 1.95954e-04 DD step 7379999 load imb.: force 3.3% Step Time Lambda 7380000 147600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73639e+03 1.18050e+04 7.48416e+00 6.11882e+01 -8.91764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38690e+04 -1.49879e+04 -1.23423e+05 3.05864e+04 -9.28369e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 5.33379e+01 1.97270e-04 DD step 7384999 load imb.: force 2.2% Step Time Lambda 7385000 147700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98072e+03 1.19029e+04 1.24284e+01 5.36647e+01 -8.87731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39432e+04 -1.49873e+04 -1.22754e+05 3.09710e+04 -9.17829e+04 Temperature Pressure (bar) Constr. rmsd 3.03333e+02 5.51487e+01 2.05430e-04 DD step 7389999 load imb.: force 3.4% Step Time Lambda 7390000 147800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00682e+03 1.18806e+04 1.25175e+01 5.56304e+01 -8.90558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36943e+04 -1.49561e+04 -1.22751e+05 3.06224e+04 -9.21282e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 -1.18816e+01 1.91712e-04 DD step 7394999 load imb.: force 2.5% Step Time Lambda 7395000 147900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01136e+03 1.18797e+04 1.22439e+01 4.56237e+01 -8.92981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41074e+04 -1.50128e+04 -1.23469e+05 3.06571e+04 -9.28124e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 5.16222e+01 1.85673e-04 DD step 7399999 load imb.: force 1.5% Step Time Lambda 7400000 148000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93222e+03 1.19113e+04 2.18662e+01 7.50169e+01 -8.92995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37222e+04 -1.50301e+04 -1.23111e+05 3.00411e+04 -9.30702e+04 Temperature Pressure (bar) Constr. rmsd 2.94226e+02 3.98711e+00 1.85544e-04 DD step 7404999 load imb.: force 2.6% Step Time Lambda 7405000 148100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93720e+03 1.20391e+04 1.64938e+01 7.79279e+01 -8.85673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44464e+04 -1.51319e+04 -1.23075e+05 3.05819e+04 -9.24929e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 -6.24461e+01 1.96690e-04 DD step 7409999 load imb.: force 3.6% Step Time Lambda 7410000 148200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87457e+03 1.17577e+04 1.63685e+01 5.34765e+01 -8.94478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42224e+04 -1.49028e+04 -1.23871e+05 3.06119e+04 -9.32590e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -1.16068e+01 1.89546e-04 Writing checkpoint, step 7413195 at Sat Mar 7 02:19:23 2015 DD step 7414999 load imb.: force 2.0% Step Time Lambda 7415000 148300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17196e+03 1.19412e+04 1.75947e+01 6.50816e+01 -8.94646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38034e+04 -1.50219e+04 -1.23094e+05 3.12488e+04 -9.18454e+04 Temperature Pressure (bar) Constr. rmsd 3.06054e+02 2.20383e+01 1.99386e-04 DD step 7419999 load imb.: force 4.1% Step Time Lambda 7420000 148400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10569e+03 1.20216e+04 1.20607e+01 4.52780e+01 -8.94956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49304e+04 -1.52279e+04 -1.24469e+05 3.03001e+04 -9.41692e+04 Temperature Pressure (bar) Constr. rmsd 2.96762e+02 2.83245e+00 1.88706e-04 DD step 7424999 load imb.: force 4.6% Step Time Lambda 7425000 148500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19367e+03 1.17150e+04 2.12267e+01 6.19473e+01 -8.92199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36057e+04 -1.49991e+04 -1.22833e+05 3.05591e+04 -9.22737e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 1.21059e+00 1.95754e-04 DD step 7429999 load imb.: force 3.8% Step Time Lambda 7430000 148600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87864e+03 1.18064e+04 1.79622e+01 4.64500e+01 -8.86371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41252e+04 -1.48476e+04 -1.22860e+05 3.07410e+04 -9.21194e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 -5.25683e+01 1.92801e-04 DD step 7434999 load imb.: force 7.6% Step Time Lambda 7435000 148700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93566e+03 1.21357e+04 1.93446e+01 5.62226e+01 -8.89840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44671e+04 -1.51053e+04 -1.23409e+05 2.99416e+04 -9.34678e+04 Temperature Pressure (bar) Constr. rmsd 2.93251e+02 -8.48453e-01 1.86594e-04 DD step 7439999 load imb.: force 4.2% Step Time Lambda 7440000 148800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88530e+03 1.18634e+04 1.77040e+01 6.74933e+01 -8.92658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34442e+04 -1.49896e+04 -1.22866e+05 3.04845e+04 -9.23811e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 7.08696e+01 1.91775e-04 DD step 7444999 load imb.: force 1.9% Step Time Lambda 7445000 148900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11427e+03 1.18563e+04 1.31135e+01 4.90158e+01 -8.92152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40772e+04 -1.51104e+04 -1.23370e+05 3.04897e+04 -9.28805e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 5.05871e+01 1.93745e-04 DD step 7449999 load imb.: force 2.4% Step Time Lambda 7450000 149000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90979e+03 1.20989e+04 1.62285e+01 6.34573e+01 -8.95708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41647e+04 -1.49684e+04 -1.23615e+05 3.06852e+04 -9.29303e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 -5.01565e+01 2.04623e-04 DD step 7454999 load imb.: force 3.4% Step Time Lambda 7455000 149100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96747e+03 1.17818e+04 1.07618e+01 6.21961e+01 -8.94313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37505e+04 -1.49940e+04 -1.23354e+05 3.07413e+04 -9.26123e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -8.02133e+00 1.99558e-04 DD step 7459999 load imb.: force 2.7% Step Time Lambda 7460000 149200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19275e+03 1.19296e+04 1.31691e+01 7.00953e+01 -8.99010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38556e+04 -1.50683e+04 -1.23619e+05 3.06241e+04 -9.29952e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 6.96353e+00 1.96474e-04 DD step 7464999 load imb.: force 2.7% Step Time Lambda 7465000 149300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92194e+03 1.18583e+04 1.24135e+01 7.56815e+01 -8.91516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40135e+04 -1.51176e+04 -1.23414e+05 3.08328e+04 -9.25815e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 -8.53525e+01 1.88057e-04 DD step 7469999 load imb.: force 2.8% Step Time Lambda 7470000 149400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23348e+03 1.19958e+04 1.89685e+01 4.79186e+01 -8.93364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42236e+04 -1.51205e+04 -1.23384e+05 3.06116e+04 -9.27727e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -2.78719e+01 1.93867e-04 DD step 7474999 load imb.: force 1.7% Step Time Lambda 7475000 149500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18238e+03 1.17006e+04 1.52767e+01 8.25859e+01 -8.95375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41236e+04 -1.51128e+04 -1.23793e+05 3.03278e+04 -9.34653e+04 Temperature Pressure (bar) Constr. rmsd 2.97034e+02 1.13714e+01 1.84082e-04 DD step 7479999 load imb.: force 2.6% Step Time Lambda 7480000 149600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05569e+03 1.20131e+04 1.26654e+01 6.74915e+01 -8.89312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36879e+04 -1.50390e+04 -1.22509e+05 3.04273e+04 -9.20820e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -8.96516e+00 2.04576e-04 DD step 7484999 load imb.: force 2.5% Step Time Lambda 7485000 149700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25305e+03 1.17790e+04 2.25381e+01 6.36982e+01 -9.00676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41021e+04 -1.51545e+04 -1.24206e+05 3.07796e+04 -9.34263e+04 Temperature Pressure (bar) Constr. rmsd 3.01458e+02 6.42210e+01 1.95032e-04 DD step 7489999 load imb.: force 2.7% Step Time Lambda 7490000 149800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86395e+03 1.18222e+04 1.99619e+01 4.34906e+01 -8.92695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37204e+04 -1.49209e+04 -1.23161e+05 3.08671e+04 -9.22942e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 1.10839e+01 2.02063e-04 DD step 7494999 load imb.: force 3.1% Step Time Lambda 7495000 149900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07757e+03 1.20832e+04 1.43770e+01 5.54050e+01 -8.91031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41024e+04 -1.50307e+04 -1.23006e+05 3.05814e+04 -9.24242e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 2.80907e+01 1.83437e-04 DD step 7499999 load imb.: force 2.6% Step Time Lambda 7500000 150000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99530e+03 1.20284e+04 1.46203e+01 6.74783e+01 -8.94433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45462e+04 -1.50342e+04 -1.23918e+05 3.11408e+04 -9.27772e+04 Temperature Pressure (bar) Constr. rmsd 3.04996e+02 1.37880e+02 2.04825e-04 DD step 7504999 load imb.: force 2.9% Step Time Lambda 7505000 150100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13282e+03 1.19749e+04 9.75101e+00 5.71232e+01 -8.88579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41192e+04 -1.50353e+04 -1.22838e+05 3.06172e+04 -9.22206e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -2.55683e+01 1.93485e-04 DD step 7509999 load imb.: force 2.7% Step Time Lambda 7510000 150200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04628e+03 1.17726e+04 1.20252e+01 4.72438e+01 -8.94140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34772e+04 -1.50718e+04 -1.23085e+05 3.10333e+04 -9.20515e+04 Temperature Pressure (bar) Constr. rmsd 3.03943e+02 -8.53917e+01 2.07716e-04 DD step 7514999 load imb.: force 2.1% Step Time Lambda 7515000 150300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00289e+03 1.17757e+04 1.34791e+01 5.15641e+01 -8.95178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35903e+04 -1.49920e+04 -1.23256e+05 3.09292e+04 -9.23273e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 -2.52124e+01 2.01391e-04 DD step 7519999 load imb.: force 2.7% Step Time Lambda 7520000 150400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00088e+03 1.18624e+04 2.20583e+01 4.90264e+01 -8.91737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39168e+04 -1.48865e+04 -1.23043e+05 3.08641e+04 -9.21786e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 -7.62202e+00 2.07358e-04 DD step 7524999 load imb.: force 3.5% Step Time Lambda 7525000 150500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04872e+03 1.21142e+04 2.84984e+01 8.00451e+01 -8.91837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37856e+04 -1.50223e+04 -1.22720e+05 3.08334e+04 -9.18868e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -7.17357e+01 1.94955e-04 DD step 7529999 load imb.: force 5.6% Step Time Lambda 7530000 150600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96289e+03 1.19823e+04 2.15391e+01 5.66629e+01 -8.90833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42312e+04 -1.50304e+04 -1.23321e+05 3.05828e+04 -9.27387e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -1.58495e+01 1.91441e-04 DD step 7534999 load imb.: force 3.2% Step Time Lambda 7535000 150700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77309e+03 1.19359e+04 1.95889e+01 5.92101e+01 -8.93026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42722e+04 -1.49886e+04 -1.23776e+05 3.09171e+04 -9.28586e+04 Temperature Pressure (bar) Constr. rmsd 3.02805e+02 6.31847e+01 2.03530e-04 DD step 7539999 load imb.: force 3.3% Step Time Lambda 7540000 150800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96158e+03 1.16882e+04 2.55046e+01 4.56005e+01 -8.93078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32604e+04 -1.49046e+04 -1.22752e+05 3.03816e+04 -9.23703e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 -4.42473e+01 1.83428e-04 DD step 7544999 load imb.: force 4.2% Step Time Lambda 7545000 150900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85486e+03 1.20933e+04 2.72946e+01 4.62938e+01 -8.93661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39008e+04 -1.49442e+04 -1.23189e+05 3.03792e+04 -9.28102e+04 Temperature Pressure (bar) Constr. rmsd 2.97537e+02 -7.23165e+00 1.84996e-04 DD step 7549999 load imb.: force 3.5% Step Time Lambda 7550000 151000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04536e+03 1.19620e+04 1.56745e+01 7.10780e+01 -8.92419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39296e+04 -1.50835e+04 -1.23161e+05 3.00872e+04 -9.30737e+04 Temperature Pressure (bar) Constr. rmsd 2.94677e+02 -6.65238e+01 1.80120e-04 DD step 7554999 load imb.: force 3.9% Step Time Lambda 7555000 151100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12385e+03 1.18349e+04 1.97677e+01 6.96793e+01 -8.92210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36982e+04 -1.50172e+04 -1.22888e+05 3.04015e+04 -9.24867e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 -1.59457e+02 1.94541e-04 DD step 7559999 load imb.: force 1.9% Step Time Lambda 7560000 151200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97345e+03 1.18124e+04 1.98291e+01 5.23330e+01 -8.94522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40631e+04 -1.49361e+04 -1.23593e+05 3.05326e+04 -9.30607e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -1.93729e+01 1.97150e-04 DD step 7564999 load imb.: force 1.6% Step Time Lambda 7565000 151300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22596e+03 1.20658e+04 1.41207e+01 6.47825e+01 -8.91939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47659e+04 -1.51233e+04 -1.23712e+05 3.03026e+04 -9.34098e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 -2.40835e+01 2.00508e-04 DD step 7569999 load imb.: force 4.1% Step Time Lambda 7570000 151400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87693e+03 1.16353e+04 1.77558e+01 4.85764e+01 -8.89442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34481e+04 -1.50156e+04 -1.22829e+05 3.13494e+04 -9.14799e+04 Temperature Pressure (bar) Constr. rmsd 3.07040e+02 -4.89652e+01 1.94139e-04 DD step 7574999 load imb.: force 3.1% Step Time Lambda 7575000 151500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20129e+03 1.21238e+04 1.76756e+01 5.87709e+01 -8.96872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41386e+04 -1.51405e+04 -1.23565e+05 3.07220e+04 -9.28427e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 6.16320e+01 1.97385e-04 DD step 7579999 load imb.: force 4.0% Step Time Lambda 7580000 151600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04744e+03 1.17817e+04 1.15839e+01 5.05266e+01 -8.95829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38699e+04 -1.49650e+04 -1.23527e+05 3.05485e+04 -9.29780e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 7.33533e+01 2.02093e-04 DD step 7584999 load imb.: force 2.5% Step Time Lambda 7585000 151700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87814e+03 1.20283e+04 1.24130e+01 5.30204e+01 -8.88810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38833e+04 -1.50345e+04 -1.22827e+05 3.06320e+04 -9.21949e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 -2.61977e+01 1.83769e-04 DD step 7589999 load imb.: force 3.6% Step Time Lambda 7590000 151800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09577e+03 1.21426e+04 1.65211e+01 5.74572e+01 -8.95050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.50864e+04 -1.23689e+05 3.08181e+04 -9.28705e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 -1.07082e+00 2.04267e-04 DD step 7594999 load imb.: force 3.8% Step Time Lambda 7595000 151900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05940e+03 1.20542e+04 2.03055e+01 6.89028e+01 -8.91792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.51029e+04 -1.23130e+05 3.06550e+04 -9.24747e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 9.31885e+01 2.16138e-04 DD step 7599999 load imb.: force 2.6% Step Time Lambda 7600000 152000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85068e+03 1.18749e+04 1.70473e+01 7.34626e+01 -8.84295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41130e+04 -1.49165e+04 -1.22643e+05 3.07360e+04 -9.19069e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 2.86122e+01 1.91359e-04 DD step 7604999 load imb.: force 2.3% Step Time Lambda 7605000 152100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07531e+03 1.19879e+04 1.77759e+01 5.89436e+01 -8.96635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40095e+04 -1.50708e+04 -1.23604e+05 3.05809e+04 -9.30229e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 4.39037e+01 1.83525e-04 DD step 7609999 load imb.: force 4.2% Step Time Lambda 7610000 152200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98607e+03 1.20117e+04 2.01553e+01 7.68383e+01 -8.95131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40556e+04 -1.50755e+04 -1.23549e+05 3.00436e+04 -9.35058e+04 Temperature Pressure (bar) Constr. rmsd 2.94250e+02 -4.29809e+00 1.92758e-04 Writing checkpoint, step 7612175 at Sat Mar 7 02:34:23 2015 DD step 7614999 load imb.: force 3.2% Step Time Lambda 7615000 152300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05824e+03 1.20340e+04 2.21249e+01 4.54402e+01 -8.87363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39156e+04 -1.51906e+04 -1.22683e+05 3.05475e+04 -9.21351e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -5.59876e+01 1.92846e-04 DD step 7619999 load imb.: force 2.7% Step Time Lambda 7620000 152400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90020e+03 1.22651e+04 2.67196e+01 4.43057e+01 -8.90959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48750e+04 -1.51452e+04 -1.23880e+05 3.01190e+04 -9.37608e+04 Temperature Pressure (bar) Constr. rmsd 2.94989e+02 -5.14000e+01 1.94598e-04 DD step 7624999 load imb.: force 2.8% Step Time Lambda 7625000 152500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08196e+03 1.19101e+04 1.46486e+01 5.72281e+01 -8.95383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39602e+04 -1.48173e+04 -1.23252e+05 3.07174e+04 -9.25344e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 2.90569e+01 1.90025e-04 DD step 7629999 load imb.: force 1.7% Step Time Lambda 7630000 152600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97694e+03 1.17864e+04 2.40197e+01 7.73188e+01 -8.87516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37607e+04 -1.48696e+04 -1.22517e+05 3.08887e+04 -9.16284e+04 Temperature Pressure (bar) Constr. rmsd 3.02528e+02 -7.10373e+01 1.96654e-04 DD step 7634999 load imb.: force 1.9% Step Time Lambda 7635000 152700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91421e+03 1.20623e+04 3.11811e+01 5.75234e+01 -8.94263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46033e+04 -1.51790e+04 -1.24143e+05 3.00880e+04 -9.40554e+04 Temperature Pressure (bar) Constr. rmsd 2.94685e+02 -5.30056e+01 1.94109e-04 DD step 7639999 load imb.: force 4.6% Step Time Lambda 7640000 152800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13150e+03 1.18530e+04 2.33709e+01 6.27606e+01 -8.89128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40755e+04 -1.50398e+04 -1.22958e+05 3.08913e+04 -9.20662e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 8.02187e+01 1.94509e-04 DD step 7644999 load imb.: force 2.0% Step Time Lambda 7645000 152900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19314e+03 1.18080e+04 1.11778e+01 7.84344e+01 -8.95674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40086e+04 -1.50303e+04 -1.23516e+05 3.05125e+04 -9.30030e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 8.41173e+01 2.04295e-04 DD step 7649999 load imb.: force 2.3% Step Time Lambda 7650000 153000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24319e+03 1.20698e+04 1.67945e+01 4.62007e+01 -8.92263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41708e+04 -1.52128e+04 -1.23234e+05 3.11961e+04 -9.20379e+04 Temperature Pressure (bar) Constr. rmsd 3.05538e+02 -2.81740e+00 2.05582e-04 DD step 7654999 load imb.: force 4.1% Step Time Lambda 7655000 153100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21786e+03 1.17680e+04 1.48661e+01 6.72730e+01 -8.92789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40326e+04 -1.50566e+04 -1.23300e+05 3.03647e+04 -9.29353e+04 Temperature Pressure (bar) Constr. rmsd 2.97396e+02 4.43068e+01 2.01133e-04 DD step 7659999 load imb.: force 2.7% Step Time Lambda 7660000 153200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12885e+03 1.20505e+04 1.35525e+01 4.88207e+01 -8.92142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45791e+04 -1.50366e+04 -1.23588e+05 3.07047e+04 -9.28834e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -1.51034e+01 1.93809e-04 DD step 7664999 load imb.: force 4.1% Step Time Lambda 7665000 153300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03485e+03 1.19066e+04 1.49359e+01 5.48697e+01 -8.96374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38314e+04 -1.49883e+04 -1.23446e+05 3.08394e+04 -9.26065e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 -1.47036e+01 1.98833e-04 DD step 7669999 load imb.: force 2.0% Step Time Lambda 7670000 153400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02462e+03 1.17275e+04 2.04250e+01 5.15890e+01 -8.91991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33672e+04 -1.49731e+04 -1.22715e+05 3.01499e+04 -9.25654e+04 Temperature Pressure (bar) Constr. rmsd 2.95291e+02 -5.34309e+01 1.95432e-04 DD step 7674999 load imb.: force 3.7% Step Time Lambda 7675000 153500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09900e+03 1.18789e+04 1.00843e+01 5.33917e+01 -8.91253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37505e+04 -1.51061e+04 -1.22940e+05 3.07721e+04 -9.21683e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 5.38461e+01 1.90233e-04 DD step 7679999 load imb.: force 3.6% Step Time Lambda 7680000 153600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10649e+03 1.16984e+04 2.32044e+01 4.42065e+01 -8.92157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37717e+04 -1.50004e+04 -1.23115e+05 3.07620e+04 -9.23535e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 3.18263e+01 2.01894e-04 DD step 7684999 load imb.: force 2.0% Step Time Lambda 7685000 153700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96483e+03 1.19488e+04 1.03734e+01 4.77110e+01 -8.95885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41143e+04 -1.50067e+04 -1.23738e+05 3.08122e+04 -9.29256e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 1.69732e+01 1.98060e-04 DD step 7689999 load imb.: force 1.6% Step Time Lambda 7690000 153800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02321e+03 1.20333e+04 1.72348e+01 7.13598e+01 -8.93132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37032e+04 -1.49526e+04 -1.22824e+05 3.02165e+04 -9.26074e+04 Temperature Pressure (bar) Constr. rmsd 2.95944e+02 -3.43382e+01 1.95342e-04 DD step 7694999 load imb.: force 3.1% Step Time Lambda 7695000 153900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95785e+03 1.18566e+04 2.82054e+01 4.73281e+01 -8.90451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41923e+04 -1.49647e+04 -1.23312e+05 3.08326e+04 -9.24795e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 -4.73528e+01 1.98162e-04 DD step 7699999 load imb.: force 2.1% Step Time Lambda 7700000 154000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98275e+03 1.18687e+04 2.47122e+01 8.51225e+01 -8.90269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35861e+04 -1.49501e+04 -1.22602e+05 3.03718e+04 -9.22302e+04 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 -4.82867e+01 1.98759e-04 DD step 7704999 load imb.: force 2.7% Step Time Lambda 7705000 154100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01434e+03 1.19478e+04 3.34455e+01 5.85053e+01 -8.97302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35410e+04 -1.51320e+04 -1.23349e+05 3.05021e+04 -9.28470e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -7.32181e+01 1.93810e-04 DD step 7709999 load imb.: force 2.4% Step Time Lambda 7710000 154200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92914e+03 1.21123e+04 1.69891e+01 7.21410e+01 -8.94978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44309e+04 -1.51423e+04 -1.23940e+05 3.03602e+04 -9.35802e+04 Temperature Pressure (bar) Constr. rmsd 2.97351e+02 -5.06620e+01 1.93485e-04 DD step 7714999 load imb.: force 1.6% Step Time Lambda 7715000 154300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92119e+03 1.18429e+04 2.21150e+01 4.19888e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40163e+04 -1.50125e+04 -1.23596e+05 3.03664e+04 -9.32296e+04 Temperature Pressure (bar) Constr. rmsd 2.97412e+02 -7.49912e+01 2.01406e-04 DD step 7719999 load imb.: force 5.9% Step Time Lambda 7720000 154400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86415e+03 1.19415e+04 1.92093e+01 5.51676e+01 -8.90886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39195e+04 -1.49221e+04 -1.23050e+05 3.04943e+04 -9.25560e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 1.99605e+01 1.91192e-04 DD step 7724999 load imb.: force 3.2% Step Time Lambda 7725000 154500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98936e+03 1.18126e+04 2.37432e+01 6.84729e+01 -8.87668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37084e+04 -1.48742e+04 -1.22455e+05 3.05453e+04 -9.19099e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 6.19715e+01 2.07079e-04 DD step 7729999 load imb.: force 1.4% Step Time Lambda 7730000 154600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12339e+03 1.19997e+04 3.00915e+01 6.92490e+01 -8.94565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38361e+04 -1.50687e+04 -1.23139e+05 3.09368e+04 -9.22021e+04 Temperature Pressure (bar) Constr. rmsd 3.02998e+02 -3.97177e+01 2.16037e-04 DD step 7734999 load imb.: force 1.7% Step Time Lambda 7735000 154700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17797e+03 1.21994e+04 1.70281e+01 6.11630e+01 -8.92119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45058e+04 -1.53358e+04 -1.23598e+05 3.05608e+04 -9.30372e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 -8.68241e+01 1.99748e-04 DD step 7739999 load imb.: force 4.8% Step Time Lambda 7740000 154800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27449e+03 1.18739e+04 2.89225e+01 5.50376e+01 -8.92865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42344e+04 -1.50763e+04 -1.23365e+05 3.06550e+04 -9.27099e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 7.08162e+01 1.87821e-04 DD step 7744999 load imb.: force 5.5% Step Time Lambda 7745000 154900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04946e+03 1.19815e+04 1.58974e+01 5.06705e+01 -8.91556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44742e+04 -1.51310e+04 -1.23663e+05 3.06887e+04 -9.29746e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 -1.11351e+01 1.93853e-04 DD step 7749999 load imb.: force 1.7% Step Time Lambda 7750000 155000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05232e+03 1.17340e+04 1.42114e+01 6.00588e+01 -8.89446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.49356e+04 -1.22926e+05 3.04737e+04 -9.24520e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 3.26186e+01 1.90354e-04 DD step 7754999 load imb.: force 2.8% Step Time Lambda 7755000 155100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47941e+03 1.16195e+04 1.72190e+01 5.63786e+01 -8.96690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35916e+04 -1.50363e+04 -1.23125e+05 3.10870e+04 -9.20375e+04 Temperature Pressure (bar) Constr. rmsd 3.04469e+02 7.69291e+01 1.95042e-04 DD step 7759999 load imb.: force 3.7% Step Time Lambda 7760000 155200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15570e+03 1.19358e+04 2.57143e+01 7.10875e+01 -8.95343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40755e+04 -1.50965e+04 -1.23518e+05 3.09375e+04 -9.25806e+04 Temperature Pressure (bar) Constr. rmsd 3.03005e+02 -6.58737e+01 2.03813e-04 DD step 7764999 load imb.: force 2.5% Step Time Lambda 7765000 155300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00510e+03 1.19876e+04 2.19092e+01 7.89390e+01 -8.92682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40990e+04 -1.50622e+04 -1.23336e+05 3.08854e+04 -9.24504e+04 Temperature Pressure (bar) Constr. rmsd 3.02494e+02 1.36511e+02 1.95936e-04 DD step 7769999 load imb.: force 4.0% Step Time Lambda 7770000 155400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05033e+03 1.19996e+04 1.74308e+01 5.62819e+01 -8.94585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37425e+04 -1.49063e+04 -1.22984e+05 3.05194e+04 -9.24643e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 -1.64948e+01 1.94053e-04 DD step 7774999 load imb.: force 2.5% Step Time Lambda 7775000 155500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13899e+03 1.20168e+04 1.85544e+01 7.68549e+01 -8.99815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38848e+04 -1.50627e+04 -1.23678e+05 3.04814e+04 -9.31964e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 7.67153e+00 1.90004e-04 DD step 7779999 load imb.: force 2.0% Step Time Lambda 7780000 155600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05363e+03 1.18689e+04 1.87902e+01 5.56599e+01 -9.00150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30596e+04 -1.49319e+04 -1.23010e+05 3.07633e+04 -9.22463e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 -2.18151e+01 2.06283e-04 DD step 7784999 load imb.: force 2.4% Step Time Lambda 7785000 155700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10719e+03 1.17212e+04 1.36114e+01 6.67162e+01 -8.87757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44099e+04 -1.51683e+04 -1.23445e+05 3.09195e+04 -9.25258e+04 Temperature Pressure (bar) Constr. rmsd 3.02829e+02 5.66038e+01 2.04023e-04 DD step 7789999 load imb.: force 3.2% Step Time Lambda 7790000 155800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96894e+03 1.18441e+04 1.39284e+01 6.67905e+01 -8.92724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37251e+04 -1.49006e+04 -1.23004e+05 3.01837e+04 -9.28206e+04 Temperature Pressure (bar) Constr. rmsd 2.95623e+02 -2.35985e+01 1.92693e-04 DD step 7794999 load imb.: force 4.3% Step Time Lambda 7795000 155900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00359e+03 1.20403e+04 9.76582e+00 6.83139e+01 -8.90027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48830e+04 -1.50240e+04 -1.23788e+05 3.05358e+04 -9.32521e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -5.76867e+01 1.92206e-04 DD step 7799999 load imb.: force 2.0% Step Time Lambda 7800000 156000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14243e+03 1.18762e+04 2.58019e+01 4.90550e+01 -8.94945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36570e+04 -1.48790e+04 -1.22937e+05 3.00452e+04 -9.28917e+04 Temperature Pressure (bar) Constr. rmsd 2.94266e+02 3.58053e+01 1.91311e-04 DD step 7804999 load imb.: force 2.0% Step Time Lambda 7805000 156100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04119e+03 1.22411e+04 2.10146e+01 7.12887e+01 -8.88388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44931e+04 -1.51906e+04 -1.23148e+05 3.04976e+04 -9.26503e+04 Temperature Pressure (bar) Constr. rmsd 2.98697e+02 -5.88548e+01 1.87192e-04 DD step 7809999 load imb.: force 2.6% Step Time Lambda 7810000 156200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11014e+03 1.17873e+04 2.21323e+01 5.95938e+01 -8.94420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40672e+04 -1.49868e+04 -1.23517e+05 3.07876e+04 -9.27293e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 -1.13502e+01 1.91766e-04 Writing checkpoint, step 7811530 at Sat Mar 7 02:49:23 2015 DD step 7814999 load imb.: force 1.8% Step Time Lambda 7815000 156300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24516e+03 1.18457e+04 2.08322e+01 4.42585e+01 -8.88484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34556e+04 -1.49098e+04 -1.22058e+05 2.99332e+04 -9.21246e+04 Temperature Pressure (bar) Constr. rmsd 2.93169e+02 -1.22303e+01 1.92075e-04 DD step 7819999 load imb.: force 1.6% Step Time Lambda 7820000 156400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97800e+03 1.18607e+04 1.90505e+01 5.58642e+01 -8.93769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38153e+04 -1.49557e+04 -1.23234e+05 3.04500e+04 -9.27842e+04 Temperature Pressure (bar) Constr. rmsd 2.98230e+02 9.04786e+01 1.97294e-04 DD step 7824999 load imb.: force 2.2% Step Time Lambda 7825000 156500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98060e+03 1.18884e+04 1.07402e+01 6.52780e+01 -8.89152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37862e+04 -1.49067e+04 -1.22663e+05 3.09289e+04 -9.17342e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 8.90762e+01 1.91200e-04 DD step 7829999 load imb.: force 2.1% Step Time Lambda 7830000 156600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10608e+03 1.17469e+04 2.90604e+01 3.45308e+01 -8.93001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40103e+04 -1.50424e+04 -1.23436e+05 3.08347e+04 -9.26015e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 1.84661e+01 1.92260e-04 DD step 7834999 load imb.: force 2.3% Step Time Lambda 7835000 156700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91338e+03 1.19564e+04 1.27729e+01 5.78100e+01 -8.93047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32391e+04 -1.49601e+04 -1.22564e+05 3.03961e+04 -9.21674e+04 Temperature Pressure (bar) Constr. rmsd 2.97703e+02 -3.13204e+01 1.97935e-04 DD step 7839999 load imb.: force 1.4% Step Time Lambda 7840000 156800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16593e+03 1.20283e+04 2.23103e+01 6.41185e+01 -8.96030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39254e+04 -1.50274e+04 -1.23275e+05 3.10686e+04 -9.22066e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 -2.88987e+00 1.95499e-04 DD step 7844999 load imb.: force 3.5% Step Time Lambda 7845000 156900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98176e+03 1.18133e+04 1.75796e+01 7.49476e+01 -8.93445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29345e+04 -1.48863e+04 -1.22278e+05 3.04406e+04 -9.18371e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 -2.86066e+00 1.89867e-04 DD step 7849999 load imb.: force 2.2% Step Time Lambda 7850000 157000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18779e+03 1.19569e+04 1.40063e+01 5.90158e+01 -8.93263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44371e+04 -1.51616e+04 -1.23707e+05 3.07113e+04 -9.29961e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 3.52745e+01 1.99889e-04 DD step 7854999 load imb.: force 1.9% Step Time Lambda 7855000 157100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16696e+03 1.19478e+04 1.01058e+01 6.26317e+01 -8.95501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.50609e+04 -1.23397e+05 3.05264e+04 -9.28703e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -4.39972e+01 1.92046e-04 DD step 7859999 load imb.: force 2.8% Step Time Lambda 7860000 157200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06730e+03 1.18304e+04 8.90213e+00 5.11571e+01 -8.90776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36275e+04 -1.50157e+04 -1.22763e+05 3.11197e+04 -9.16433e+04 Temperature Pressure (bar) Constr. rmsd 3.04790e+02 -6.47467e+01 1.95015e-04 DD step 7864999 load imb.: force 1.3% Step Time Lambda 7865000 157300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12033e+03 1.20352e+04 1.40779e+01 6.78420e+01 -8.94521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40858e+04 -1.50327e+04 -1.23333e+05 3.04705e+04 -9.28626e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 2.51743e+01 1.92700e-04 DD step 7869999 load imb.: force 2.8% Step Time Lambda 7870000 157400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90866e+03 1.15805e+04 1.27421e+01 6.05628e+01 -8.92172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46155e+04 -1.49682e+04 -1.24238e+05 3.03903e+04 -9.38481e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 1.26641e+01 1.91443e-04 DD step 7874999 load imb.: force 3.5% Step Time Lambda 7875000 157500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09794e+03 1.17688e+04 1.19007e+01 6.84661e+01 -8.96477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40429e+04 -1.50543e+04 -1.23798e+05 3.05117e+04 -9.32862e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 9.10137e+01 2.00778e-04 DD step 7879999 load imb.: force 1.4% Step Time Lambda 7880000 157600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06485e+03 1.17701e+04 9.82183e+00 6.43868e+01 -8.98691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31582e+04 -1.48703e+04 -1.22988e+05 3.07035e+04 -9.22849e+04 Temperature Pressure (bar) Constr. rmsd 3.00714e+02 1.72630e+01 2.09317e-04 DD step 7884999 load imb.: force 1.5% Step Time Lambda 7885000 157700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98279e+03 1.21584e+04 6.51047e+00 6.86309e+01 -8.92252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41644e+04 -1.51634e+04 -1.23337e+05 3.07252e+04 -9.26114e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 5.16674e+00 1.94754e-04 DD step 7889999 load imb.: force 1.4% Step Time Lambda 7890000 157800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06879e+03 1.19211e+04 3.21025e+01 4.97708e+01 -8.90873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41337e+04 -1.51997e+04 -1.23349e+05 3.09412e+04 -9.24077e+04 Temperature Pressure (bar) Constr. rmsd 3.03042e+02 4.19144e+01 2.10959e-04 DD step 7894999 load imb.: force 1.5% Step Time Lambda 7895000 157900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12770e+03 1.20704e+04 1.33723e+01 5.28094e+01 -8.94439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38725e+04 -1.51468e+04 -1.23199e+05 3.07588e+04 -9.24402e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -3.27417e+01 2.05448e-04 DD step 7899999 load imb.: force 1.6% Step Time Lambda 7900000 158000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99084e+03 1.19757e+04 2.18812e+01 6.14633e+01 -8.91603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37701e+04 -1.49587e+04 -1.22839e+05 3.07778e+04 -9.20614e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 2.53018e+01 1.95829e-04 DD step 7904999 load imb.: force 3.0% Step Time Lambda 7905000 158100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20879e+03 1.17495e+04 1.59023e+01 7.26325e+01 -8.92820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36116e+04 -1.49778e+04 -1.22825e+05 3.05176e+04 -9.23070e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 4.99452e+01 1.95816e-04 DD step 7909999 load imb.: force 2.3% Step Time Lambda 7910000 158200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78057e+03 1.18882e+04 1.50425e+01 4.74334e+01 -8.92456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42567e+04 -1.49761e+04 -1.23747e+05 3.06442e+04 -9.31030e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 4.15025e+00 2.02162e-04 DD step 7914999 load imb.: force 4.7% Step Time Lambda 7915000 158300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04499e+03 1.18916e+04 1.55953e+01 6.40875e+01 -8.97665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37082e+04 -1.50284e+04 -1.23487e+05 3.07606e+04 -9.27263e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 2.92330e+01 1.94635e-04 DD step 7919999 load imb.: force 2.4% Step Time Lambda 7920000 158400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10096e+03 1.17132e+04 1.68333e+01 5.14607e+01 -8.96029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38044e+04 -1.48880e+04 -1.23413e+05 3.07190e+04 -9.26938e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 4.53920e+01 1.97656e-04 DD step 7924999 load imb.: force 2.3% Step Time Lambda 7925000 158500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87235e+03 1.18933e+04 1.75995e+01 7.88116e+01 -8.94546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38234e+04 -1.49668e+04 -1.23383e+05 3.01670e+04 -9.32157e+04 Temperature Pressure (bar) Constr. rmsd 2.95459e+02 -1.03184e+02 1.95641e-04 DD step 7929999 load imb.: force 1.4% Step Time Lambda 7930000 158600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27115e+03 1.19731e+04 4.11001e+00 4.86370e+01 -8.99114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40751e+04 -1.51249e+04 -1.23814e+05 3.09160e+04 -9.28985e+04 Temperature Pressure (bar) Constr. rmsd 3.02795e+02 -1.03965e+01 2.01481e-04 DD step 7934999 load imb.: force 3.4% Step Time Lambda 7935000 158700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98623e+03 1.20785e+04 2.03063e+01 3.84867e+01 -8.94326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42433e+04 -1.51074e+04 -1.23660e+05 3.09612e+04 -9.26985e+04 Temperature Pressure (bar) Constr. rmsd 3.03238e+02 -8.94879e+00 2.02350e-04 DD step 7939999 load imb.: force 4.2% Step Time Lambda 7940000 158800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13220e+03 1.19290e+04 2.11960e+01 6.91204e+01 -8.96903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40304e+04 -1.50142e+04 -1.23583e+05 3.06080e+04 -9.29753e+04 Temperature Pressure (bar) Constr. rmsd 2.99778e+02 -4.98724e+01 1.91774e-04 DD step 7944999 load imb.: force 1.7% Step Time Lambda 7945000 158900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83212e+03 1.20216e+04 2.26929e+01 5.87971e+01 -8.94477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41932e+04 -1.50039e+04 -1.23710e+05 3.08588e+04 -9.28507e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 1.64163e+01 1.93371e-04 DD step 7949999 load imb.: force 2.1% Step Time Lambda 7950000 159000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00181e+03 1.17584e+04 2.01399e+01 7.38308e+01 -8.98311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29314e+04 -1.49797e+04 -1.22888e+05 3.04682e+04 -9.24197e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 7.13553e+00 1.84803e-04 DD step 7954999 load imb.: force 1.7% Step Time Lambda 7955000 159100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92231e+03 1.19573e+04 1.44014e+01 5.95155e+01 -8.91019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41199e+04 -1.50731e+04 -1.23341e+05 3.07497e+04 -9.25916e+04 Temperature Pressure (bar) Constr. rmsd 3.01166e+02 6.57259e+00 1.97883e-04 DD step 7959999 load imb.: force 4.1% Step Time Lambda 7960000 159200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01706e+03 1.19407e+04 1.66548e+01 4.55101e+01 -8.88629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42687e+04 -1.50823e+04 -1.23194e+05 2.98661e+04 -9.33278e+04 Temperature Pressure (bar) Constr. rmsd 2.92512e+02 6.17749e+01 1.96641e-04 DD step 7964999 load imb.: force 2.9% Step Time Lambda 7965000 159300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05289e+03 1.19708e+04 2.12400e+01 5.61737e+01 -8.95613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39642e+04 -1.51459e+04 -1.23570e+05 3.01235e+04 -9.34468e+04 Temperature Pressure (bar) Constr. rmsd 2.95033e+02 1.08881e+02 1.79366e-04 DD step 7969999 load imb.: force 1.4% Step Time Lambda 7970000 159400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11602e+03 1.19763e+04 2.61112e+01 7.72155e+01 -8.94429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46764e+04 -1.51747e+04 -1.24098e+05 3.10376e+04 -9.30608e+04 Temperature Pressure (bar) Constr. rmsd 3.03986e+02 2.14834e+01 1.96469e-04 DD step 7974999 load imb.: force 2.6% Step Time Lambda 7975000 159500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01168e+03 1.18329e+04 1.80507e+01 6.86146e+01 -8.91959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38484e+04 -1.49869e+04 -1.23100e+05 3.06058e+04 -9.24942e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -7.59546e+00 2.05882e-04 DD step 7979999 load imb.: force 3.6% Step Time Lambda 7980000 159600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95358e+03 1.19697e+04 2.09235e+01 5.18750e+01 -8.93272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39940e+04 -1.49906e+04 -1.23316e+05 3.08044e+04 -9.25113e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -1.00730e+02 1.97794e-04 DD step 7984999 load imb.: force 2.7% Step Time Lambda 7985000 159700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13758e+03 1.20345e+04 8.71548e+00 6.29018e+01 -8.91350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.50739e+04 -1.23173e+05 3.03965e+04 -9.27762e+04 Temperature Pressure (bar) Constr. rmsd 2.97706e+02 6.29136e+01 1.92138e-04 DD step 7989999 load imb.: force 2.4% Step Time Lambda 7990000 159800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04368e+03 1.18378e+04 2.15554e+01 6.77683e+01 -8.93060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31631e+04 -1.50207e+04 -1.22519e+05 3.06822e+04 -9.18368e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 5.51857e+01 1.99782e-04 DD step 7994999 load imb.: force 2.3% Step Time Lambda 7995000 159900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87837e+03 1.16316e+04 1.27244e+01 5.71002e+01 -8.88775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35515e+04 -1.49264e+04 -1.22776e+05 3.05670e+04 -9.22087e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 8.62584e+01 1.96853e-04 DD step 7999999 load imb.: force 1.7% Step Time Lambda 8000000 160000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01436e+03 1.21648e+04 1.70741e+01 8.58452e+01 -8.90537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43824e+04 -1.51748e+04 -1.23329e+05 3.07724e+04 -9.25564e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 -9.48183e+01 1.98857e-04 DD step 8004999 load imb.: force 2.4% Step Time Lambda 8005000 160100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05897e+03 1.19165e+04 1.88068e+01 4.70462e+01 -8.92485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35836e+04 -1.51572e+04 -1.22948e+05 3.09179e+04 -9.20301e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 -5.41023e+01 1.93617e-04 DD step 8009999 load imb.: force 3.6% Step Time Lambda 8010000 160200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97643e+03 1.17106e+04 1.38339e+01 4.96626e+01 -8.92630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32945e+04 -1.48609e+04 -1.22668e+05 3.09275e+04 -9.17405e+04 Temperature Pressure (bar) Constr. rmsd 3.02907e+02 -4.21944e+00 2.00482e-04 Writing checkpoint, step 8011060 at Sat Mar 7 03:04:23 2015 DD step 8014999 load imb.: force 2.6% Step Time Lambda 8015000 160300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94973e+03 1.19292e+04 1.47028e+01 4.16901e+01 -8.98247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39407e+04 -1.50582e+04 -1.23888e+05 3.04048e+04 -9.34835e+04 Temperature Pressure (bar) Constr. rmsd 2.97788e+02 3.36460e+00 1.97437e-04 DD step 8019999 load imb.: force 1.9% Step Time Lambda 8020000 160400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07401e+03 1.17539e+04 1.30680e+01 5.85934e+01 -8.94763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32736e+04 -1.48860e+04 -1.22736e+05 3.04759e+04 -9.22604e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 -2.95415e+01 2.00323e-04 DD step 8024999 load imb.: force 3.4% Step Time Lambda 8025000 160500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96312e+03 1.18832e+04 3.37917e+01 5.76469e+01 -8.90898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41836e+04 -1.50712e+04 -1.23407e+05 3.07584e+04 -9.26484e+04 Temperature Pressure (bar) Constr. rmsd 3.01251e+02 3.86647e+01 2.06523e-04 DD step 8029999 load imb.: force 1.6% Step Time Lambda 8030000 160600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06751e+03 1.19165e+04 8.16453e+00 6.87326e+01 -8.93093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37940e+04 -1.49867e+04 -1.23029e+05 3.07445e+04 -9.22846e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 -3.37251e+01 1.94825e-04 DD step 8034999 load imb.: force 3.5% Step Time Lambda 8035000 160700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00196e+03 1.17618e+04 1.77161e+01 5.54146e+01 -8.95389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38741e+04 -1.49401e+04 -1.23516e+05 3.02911e+04 -9.32251e+04 Temperature Pressure (bar) Constr. rmsd 2.96675e+02 4.48693e+01 1.94572e-04 DD step 8039999 load imb.: force 2.6% Step Time Lambda 8040000 160800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14630e+03 1.20241e+04 2.50757e+01 5.76550e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.52278e+04 -1.23640e+05 3.01824e+04 -9.34578e+04 Temperature Pressure (bar) Constr. rmsd 2.95610e+02 3.69110e+01 1.96749e-04 DD step 8044999 load imb.: force 1.8% Step Time Lambda 8045000 160900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29561e+03 1.19911e+04 1.36815e+01 3.99563e+01 -8.96100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39107e+04 -1.51358e+04 -1.23316e+05 3.11997e+04 -9.21164e+04 Temperature Pressure (bar) Constr. rmsd 3.05574e+02 4.74437e+00 2.17360e-04 DD step 8049999 load imb.: force 2.9% Step Time Lambda 8050000 161000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94269e+03 1.18350e+04 2.29539e+01 5.17627e+01 -8.91368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44997e+04 -1.50360e+04 -1.23820e+05 3.08761e+04 -9.29441e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 -5.72224e+01 2.03918e-04 DD step 8054999 load imb.: force 2.1% Step Time Lambda 8055000 161100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09454e+03 1.15899e+04 2.04917e+01 7.06526e+01 -8.97550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32355e+04 -1.48765e+04 -1.23091e+05 3.03404e+04 -9.27510e+04 Temperature Pressure (bar) Constr. rmsd 2.97157e+02 3.06526e+01 1.89854e-04 DD step 8059999 load imb.: force 3.1% Step Time Lambda 8060000 161200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12106e+03 1.19342e+04 2.11897e+01 4.56423e+01 -8.90056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48232e+04 -1.51752e+04 -1.23882e+05 3.06724e+04 -9.32095e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 9.31695e+01 2.01583e-04 DD step 8064999 load imb.: force 3.9% Step Time Lambda 8065000 161300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16085e+03 1.19374e+04 1.96183e+01 4.27511e+01 -8.92617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40621e+04 -1.51130e+04 -1.23276e+05 3.06506e+04 -9.26255e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 -6.78052e-01 2.06720e-04 DD step 8069999 load imb.: force 2.8% Step Time Lambda 8070000 161400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01543e+03 1.19372e+04 1.72282e+01 3.66946e+01 -8.96820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46669e+04 -1.51514e+04 -1.24494e+05 3.02412e+04 -9.42526e+04 Temperature Pressure (bar) Constr. rmsd 2.96185e+02 -8.43893e+00 1.99930e-04 DD step 8074999 load imb.: force 2.6% Step Time Lambda 8075000 161500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00934e+03 1.19094e+04 2.18858e+01 4.47866e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41105e+04 -1.49433e+04 -1.23485e+05 3.07542e+04 -9.27306e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 1.92320e+01 1.98353e-04 DD step 8079999 load imb.: force 4.3% Step Time Lambda 8080000 161600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05207e+03 1.18656e+04 1.48616e+01 4.25012e+01 -8.95424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40005e+04 -1.49712e+04 -1.23539e+05 3.05139e+04 -9.30251e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 7.18153e+01 2.01636e-04 DD step 8084999 load imb.: force 2.7% Step Time Lambda 8085000 161700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05594e+03 1.19635e+04 1.49186e+01 5.21668e+01 -8.90187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40771e+04 -1.51225e+04 -1.23132e+05 3.02746e+04 -9.28571e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 2.44747e+01 1.94759e-04 DD step 8089999 load imb.: force 1.5% Step Time Lambda 8090000 161800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05075e+03 1.21051e+04 1.90106e+01 5.77624e+01 -8.89577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42081e+04 -1.51574e+04 -1.23091e+05 3.02463e+04 -9.28443e+04 Temperature Pressure (bar) Constr. rmsd 2.96235e+02 6.15776e+01 2.06512e-04 DD step 8094999 load imb.: force 3.1% Step Time Lambda 8095000 161900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00871e+03 1.20263e+04 2.15979e+01 7.26077e+01 -9.01629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39164e+04 -1.50568e+04 -1.24007e+05 3.03439e+04 -9.36629e+04 Temperature Pressure (bar) Constr. rmsd 2.97192e+02 -2.77203e+01 2.03156e-04 DD step 8099999 load imb.: force 1.8% Step Time Lambda 8100000 162000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01317e+03 1.19096e+04 1.46888e+01 4.50891e+01 -8.89897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42374e+04 -1.49880e+04 -1.23233e+05 3.04543e+04 -9.27783e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 2.13326e+01 1.88458e-04 DD step 8104999 load imb.: force 1.7% Step Time Lambda 8105000 162100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90587e+03 1.20653e+04 6.04626e+00 5.77432e+01 -8.91850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40845e+04 -1.51177e+04 -1.23352e+05 3.04440e+04 -9.29082e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 2.22100e+01 2.09801e-04 DD step 8109999 load imb.: force 2.0% Step Time Lambda 8110000 162200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22665e+03 1.20080e+04 1.76591e+01 5.93578e+01 -8.88894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42825e+04 -1.51054e+04 -1.22966e+05 3.05360e+04 -9.24297e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 4.86083e+01 1.91839e-04 DD step 8114999 load imb.: force 3.6% Step Time Lambda 8115000 162300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90302e+03 1.20711e+04 6.56560e+00 5.68053e+01 -8.88798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38625e+04 -1.51714e+04 -1.22876e+05 3.08706e+04 -9.20055e+04 Temperature Pressure (bar) Constr. rmsd 3.02350e+02 3.43209e+00 1.99465e-04 DD step 8119999 load imb.: force 2.6% Step Time Lambda 8120000 162400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10172e+03 1.18789e+04 3.00963e+01 5.46128e+01 -8.93911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39892e+04 -1.50547e+04 -1.23370e+05 3.06066e+04 -9.27630e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 3.77737e+01 2.09514e-04 DD step 8124999 load imb.: force 1.8% Step Time Lambda 8125000 162500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06607e+03 1.18309e+04 8.73473e+00 5.98475e+01 -8.87523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37793e+04 -1.49920e+04 -1.22558e+05 3.09009e+04 -9.16572e+04 Temperature Pressure (bar) Constr. rmsd 3.02647e+02 -6.73383e+00 2.02271e-04 DD step 8129999 load imb.: force 2.4% Step Time Lambda 8130000 162600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16073e+03 1.19307e+04 1.29839e+01 5.89781e+01 -8.92558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37214e+04 -1.51808e+04 -1.22995e+05 3.09890e+04 -9.20056e+04 Temperature Pressure (bar) Constr. rmsd 3.03510e+02 4.45909e+01 2.06231e-04 DD step 8134999 load imb.: force 3.7% Step Time Lambda 8135000 162700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05524e+03 1.20347e+04 1.13520e+01 6.02229e+01 -8.91651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37974e+04 -1.50553e+04 -1.22856e+05 3.07934e+04 -9.20629e+04 Temperature Pressure (bar) Constr. rmsd 3.01594e+02 5.17437e+01 1.86883e-04 DD step 8139999 load imb.: force 2.3% Step Time Lambda 8140000 162800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88256e+03 1.15513e+04 2.17804e+01 8.88071e+01 -8.90604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32386e+04 -1.47764e+04 -1.22531e+05 3.06745e+04 -9.18565e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 -9.74797e+01 2.08095e-04 DD step 8144999 load imb.: force 3.1% Step Time Lambda 8145000 162900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10125e+03 1.17134e+04 1.67922e+01 5.38060e+01 -8.88108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36757e+04 -1.49752e+04 -1.22576e+05 3.07620e+04 -9.18144e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 3.29033e+01 2.14170e-04 DD step 8149999 load imb.: force 2.4% Step Time Lambda 8150000 163000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14630e+03 1.17331e+04 9.36453e+00 5.30663e+01 -8.95358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32883e+04 -1.48720e+04 -1.22754e+05 3.06278e+04 -9.21264e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 -3.19037e+01 1.92366e-04 DD step 8154999 load imb.: force 2.7% Step Time Lambda 8155000 163100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02848e+03 1.20285e+04 1.35754e+01 7.85812e+01 -8.92169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39402e+04 -1.49903e+04 -1.22998e+05 3.05254e+04 -9.24729e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 3.32706e+00 1.91425e-04 DD step 8159999 load imb.: force 1.7% Step Time Lambda 8160000 163200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02703e+03 1.20562e+04 1.26068e+01 5.35705e+01 -8.90655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42222e+04 -1.51835e+04 -1.23322e+05 3.11243e+04 -9.21974e+04 Temperature Pressure (bar) Constr. rmsd 3.04835e+02 7.18164e+01 1.93478e-04 DD step 8164999 load imb.: force 4.0% Step Time Lambda 8165000 163300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96589e+03 1.16339e+04 1.98406e+01 4.32669e+01 -8.91740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35535e+04 -1.47109e+04 -1.22775e+05 3.06860e+04 -9.20895e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 -4.61378e+01 1.86389e-04 DD step 8169999 load imb.: force 2.6% Step Time Lambda 8170000 163400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01855e+03 1.18928e+04 3.26464e+01 5.61556e+01 -8.94716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38955e+04 -1.50136e+04 -1.23381e+05 3.05911e+04 -9.27895e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 3.68669e+01 1.96121e-04 DD step 8174999 load imb.: force 3.0% Step Time Lambda 8175000 163500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95524e+03 1.19813e+04 2.02125e+01 7.12392e+01 -8.90600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37122e+04 -1.49052e+04 -1.22649e+05 3.09359e+04 -9.17135e+04 Temperature Pressure (bar) Constr. rmsd 3.02989e+02 6.35414e+01 2.07802e-04 DD step 8179999 load imb.: force 2.2% Step Time Lambda 8180000 163600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05998e+03 1.17956e+04 2.60831e+01 6.12864e+01 -8.94036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44148e+04 -1.51549e+04 -1.24030e+05 3.02723e+04 -9.37581e+04 Temperature Pressure (bar) Constr. rmsd 2.96490e+02 4.69995e+01 1.95778e-04 DD step 8184999 load imb.: force 3.2% Step Time Lambda 8185000 163700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08606e+03 1.19202e+04 4.21835e+01 4.41874e+01 -9.01159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36603e+04 -1.50373e+04 -1.23721e+05 3.10898e+04 -9.26311e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 -3.19062e+01 1.95128e-04 DD step 8189999 load imb.: force 2.6% Step Time Lambda 8190000 163800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96633e+03 1.20185e+04 1.88102e+01 6.85205e+01 -8.90081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44517e+04 -1.50182e+04 -1.23406e+05 3.04605e+04 -9.29454e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 4.67600e+01 2.01324e-04 DD step 8194999 load imb.: force 2.8% Step Time Lambda 8195000 163900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09850e+03 1.20008e+04 1.54286e+01 5.14402e+01 -8.94426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39263e+04 -1.50714e+04 -1.23274e+05 3.03271e+04 -9.29470e+04 Temperature Pressure (bar) Constr. rmsd 2.97027e+02 1.39281e+01 1.92359e-04 DD step 8199999 load imb.: force 3.0% Step Time Lambda 8200000 164000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24829e+03 1.19653e+04 2.33030e+01 5.10663e+01 -8.90550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39198e+04 -1.51294e+04 -1.22816e+05 3.06480e+04 -9.21683e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 1.68191e+01 1.99056e-04 DD step 8204999 load imb.: force 3.7% Step Time Lambda 8205000 164100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07409e+03 1.18742e+04 1.10251e+01 5.30607e+01 -8.92335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37518e+04 -1.50264e+04 -1.22999e+05 3.11575e+04 -9.18418e+04 Temperature Pressure (bar) Constr. rmsd 3.05160e+02 7.45302e+00 1.97241e-04 DD step 8209999 load imb.: force 2.2% Step Time Lambda 8210000 164200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14347e+03 1.19210e+04 1.62443e+01 6.50114e+01 -8.88705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45097e+04 -1.50944e+04 -1.23329e+05 3.06075e+04 -9.27215e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 6.49512e+01 1.80296e-04 Writing checkpoint, step 8210665 at Sat Mar 7 03:19:23 2015 DD step 8214999 load imb.: force 1.7% Step Time Lambda 8215000 164300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08445e+03 1.18917e+04 1.56699e+01 4.87364e+01 -8.95413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.50065e+04 -1.23441e+05 3.06173e+04 -9.28237e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 -4.80764e+00 1.94401e-04 DD step 8219999 load imb.: force 1.8% Step Time Lambda 8220000 164400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03420e+03 1.18634e+04 2.29511e+01 3.72694e+01 -8.90465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40636e+04 -1.50222e+04 -1.23175e+05 3.04352e+04 -9.27393e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 2.77405e+01 2.00018e-04 DD step 8224999 load imb.: force 3.1% Step Time Lambda 8225000 164500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08541e+03 1.19101e+04 2.31185e+01 6.69546e+01 -9.02927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36680e+04 -1.49829e+04 -1.23858e+05 3.05795e+04 -9.32785e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 -2.04128e+01 1.92984e-04 DD step 8229999 load imb.: force 4.2% Step Time Lambda 8230000 164600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97757e+03 1.19227e+04 2.48287e+01 5.87307e+01 -8.91424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41607e+04 -1.49493e+04 -1.23269e+05 3.04182e+04 -9.28504e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 9.23026e-01 1.93510e-04 DD step 8234999 load imb.: force 3.4% Step Time Lambda 8235000 164700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14825e+03 1.21452e+04 1.53959e+01 6.30695e+01 -8.89784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46946e+04 -1.51288e+04 -1.23430e+05 3.06810e+04 -9.27488e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 4.44791e+01 1.97733e-04 DD step 8239999 load imb.: force 3.0% Step Time Lambda 8240000 164800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10022e+03 1.19016e+04 2.59125e+01 5.54458e+01 -8.95327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41290e+04 -1.49491e+04 -1.23528e+05 3.07422e+04 -9.27854e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 -4.62684e+01 2.07650e-04 DD step 8244999 load imb.: force 1.7% Step Time Lambda 8245000 164900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13501e+03 1.18764e+04 1.08789e+01 7.94701e+01 -8.88624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44833e+04 -1.50185e+04 -1.23262e+05 3.07135e+04 -9.25489e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 3.15043e+01 2.04239e-04 DD step 8249999 load imb.: force 2.7% Step Time Lambda 8250000 165000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11785e+03 1.19391e+04 1.78911e+01 5.66855e+01 -8.92174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41094e+04 -1.50680e+04 -1.23263e+05 3.06639e+04 -9.25993e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 5.52964e+01 2.04413e-04 DD step 8254999 load imb.: force 3.4% Step Time Lambda 8255000 165100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05109e+03 1.18420e+04 1.47706e+01 6.79678e+01 -8.96191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39250e+04 -1.50431e+04 -1.23611e+05 3.04804e+04 -9.31309e+04 Temperature Pressure (bar) Constr. rmsd 2.98529e+02 -3.57064e+01 1.90425e-04 DD step 8259999 load imb.: force 2.1% Step Time Lambda 8260000 165200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25620e+03 1.17039e+04 1.15986e+01 7.64446e+01 -8.93030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35471e+04 -1.50296e+04 -1.22832e+05 3.05498e+04 -9.22817e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 9.64446e+00 2.00530e-04 DD step 8264999 load imb.: force 1.1% Step Time Lambda 8265000 165300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01803e+03 1.19231e+04 9.80415e+00 7.41562e+01 -8.90393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40626e+04 -1.50692e+04 -1.23146e+05 3.07020e+04 -9.24440e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 2.50351e+01 2.04512e-04 DD step 8269999 load imb.: force 3.1% Step Time Lambda 8270000 165400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98180e+03 1.18370e+04 1.58106e+01 5.21924e+01 -8.94474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42373e+04 -1.48399e+04 -1.23638e+05 3.10282e+04 -9.26095e+04 Temperature Pressure (bar) Constr. rmsd 3.03894e+02 1.09036e+02 2.05461e-04 DD step 8274999 load imb.: force 2.1% Step Time Lambda 8275000 165500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00326e+03 1.18951e+04 1.13982e+01 4.74956e+01 -8.94357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40553e+04 -1.49851e+04 -1.23519e+05 3.03532e+04 -9.31657e+04 Temperature Pressure (bar) Constr. rmsd 2.97283e+02 -7.66001e+01 1.95052e-04 DD step 8279999 load imb.: force 2.4% Step Time Lambda 8280000 165600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11357e+03 1.19830e+04 1.75796e+01 8.63976e+01 -8.94835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40258e+04 -1.51191e+04 -1.23428e+05 3.03523e+04 -9.30754e+04 Temperature Pressure (bar) Constr. rmsd 2.97274e+02 -2.72593e+01 1.99572e-04 DD step 8284999 load imb.: force 2.8% Step Time Lambda 8285000 165700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02454e+03 1.21180e+04 1.14909e+01 4.25154e+01 -8.88584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43590e+04 -1.51910e+04 -1.23212e+05 3.06629e+04 -9.25491e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 1.79425e+01 2.00278e-04 DD step 8289999 load imb.: force 2.1% Step Time Lambda 8290000 165800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10244e+03 1.18901e+04 2.23356e+01 5.02071e+01 -8.93243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36650e+04 -1.50852e+04 -1.23009e+05 3.10361e+04 -9.19732e+04 Temperature Pressure (bar) Constr. rmsd 3.03971e+02 -1.45607e+01 2.01939e-04 DD step 8294999 load imb.: force 2.7% Step Time Lambda 8295000 165900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20996e+03 1.21284e+04 2.26194e+01 7.66959e+01 -8.88531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47621e+04 -1.53105e+04 -1.23488e+05 2.99256e+04 -9.35625e+04 Temperature Pressure (bar) Constr. rmsd 2.93094e+02 -2.79791e+01 1.96889e-04 DD step 8299999 load imb.: force 2.1% Step Time Lambda 8300000 166000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98648e+03 1.21724e+04 1.24198e+01 7.76304e+01 -8.96097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44680e+04 -1.50816e+04 -1.23910e+05 3.05380e+04 -9.33723e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 2.89548e+01 1.90150e-04 DD step 8304999 load imb.: force 3.0% Step Time Lambda 8305000 166100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11740e+03 1.18276e+04 2.61323e+01 4.84859e+01 -8.96270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38828e+04 -1.50224e+04 -1.23513e+05 3.09721e+04 -9.25405e+04 Temperature Pressure (bar) Constr. rmsd 3.03344e+02 3.02946e+01 2.09172e-04 DD step 8309999 load imb.: force 3.4% Step Time Lambda 8310000 166200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02608e+03 1.18800e+04 1.46613e+01 6.94198e+01 -8.88845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40991e+04 -1.51107e+04 -1.23104e+05 3.09229e+04 -9.21811e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 5.06597e+01 1.97833e-04 DD step 8314999 load imb.: force 3.5% Step Time Lambda 8315000 166300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04801e+03 1.18763e+04 1.89272e+01 7.46583e+01 -8.95035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42324e+04 -1.51052e+04 -1.23823e+05 3.03151e+04 -9.35080e+04 Temperature Pressure (bar) Constr. rmsd 2.96910e+02 -6.33851e+01 1.84224e-04 DD step 8319999 load imb.: force 1.4% Step Time Lambda 8320000 166400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98217e+03 1.17981e+04 1.47388e+01 5.45615e+01 -8.89235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42454e+04 -1.49535e+04 -1.23273e+05 3.06832e+04 -9.25896e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 2.33361e+01 1.89173e-04 DD step 8324999 load imb.: force 4.5% Step Time Lambda 8325000 166500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18239e+03 1.19594e+04 1.91653e+01 7.71657e+01 -8.98616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36004e+04 -1.50198e+04 -1.23244e+05 3.10248e+04 -9.22189e+04 Temperature Pressure (bar) Constr. rmsd 3.03861e+02 -1.75265e+01 1.97868e-04 DD step 8329999 load imb.: force 2.7% Step Time Lambda 8330000 166600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06400e+03 1.18496e+04 1.28202e+01 7.72730e+01 -8.93520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42303e+04 -1.50461e+04 -1.23625e+05 3.08541e+04 -9.27706e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 7.21884e+00 2.02193e-04 DD step 8334999 load imb.: force 4.7% Step Time Lambda 8335000 166700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99761e+03 1.19680e+04 1.27218e+01 5.12602e+01 -8.98778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38314e+04 -1.50165e+04 -1.23696e+05 3.03870e+04 -9.33091e+04 Temperature Pressure (bar) Constr. rmsd 2.97614e+02 -1.21636e+01 1.99257e-04 DD step 8339999 load imb.: force 2.1% Step Time Lambda 8340000 166800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06893e+03 1.15667e+04 2.33308e+01 4.91319e+01 -8.95024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35612e+04 -1.49058e+04 -1.23261e+05 3.02780e+04 -9.29833e+04 Temperature Pressure (bar) Constr. rmsd 2.96546e+02 -4.21494e+01 1.93776e-04 DD step 8344999 load imb.: force 3.6% Step Time Lambda 8345000 166900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16733e+03 1.19446e+04 2.04450e+01 8.24339e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.52118e+04 -1.23757e+05 3.10845e+04 -9.26730e+04 Temperature Pressure (bar) Constr. rmsd 3.04445e+02 6.42475e+01 2.09624e-04 DD step 8349999 load imb.: force 3.4% Step Time Lambda 8350000 167000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04045e+03 1.15983e+04 1.24253e+01 4.95495e+01 -8.89365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35338e+04 -1.49990e+04 -1.22769e+05 3.09724e+04 -9.17962e+04 Temperature Pressure (bar) Constr. rmsd 3.03347e+02 -2.38508e+01 2.00928e-04 DD step 8354999 load imb.: force 2.7% Step Time Lambda 8355000 167100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99448e+03 1.18404e+04 1.12551e+01 7.36939e+01 -8.94202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36187e+04 -1.49046e+04 -1.23024e+05 3.00096e+04 -9.30141e+04 Temperature Pressure (bar) Constr. rmsd 2.93917e+02 3.82646e+01 1.84460e-04 DD step 8359999 load imb.: force 2.6% Step Time Lambda 8360000 167200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97599e+03 1.20837e+04 1.22349e+01 5.77785e+01 -8.93349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39722e+04 -1.50460e+04 -1.23223e+05 3.09504e+04 -9.22730e+04 Temperature Pressure (bar) Constr. rmsd 3.03132e+02 -6.27281e+01 2.07171e-04 DD step 8364999 load imb.: force 2.5% Step Time Lambda 8365000 167300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02109e+03 1.17971e+04 1.71074e+01 6.62568e+01 -8.95560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38312e+04 -1.50057e+04 -1.23491e+05 3.07929e+04 -9.26984e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 -1.43337e+01 1.90786e-04 DD step 8369999 load imb.: force 3.7% Step Time Lambda 8370000 167400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26956e+03 1.20564e+04 1.66831e+01 4.21281e+01 -8.97814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38323e+04 -1.51698e+04 -1.23399e+05 3.06804e+04 -9.27184e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -5.67882e+01 1.96948e-04 DD step 8374999 load imb.: force 3.5% Step Time Lambda 8375000 167500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07743e+03 1.17105e+04 1.12318e+01 6.61182e+01 -8.91049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33049e+04 -1.49933e+04 -1.22538e+05 3.03275e+04 -9.22103e+04 Temperature Pressure (bar) Constr. rmsd 2.97030e+02 -3.92178e+01 2.01253e-04 DD step 8379999 load imb.: force 1.4% Step Time Lambda 8380000 167600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19046e+03 1.16807e+04 2.20156e+01 5.68990e+01 -8.95821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32613e+04 -1.49669e+04 -1.22860e+05 3.09837e+04 -9.18765e+04 Temperature Pressure (bar) Constr. rmsd 3.03458e+02 -1.19349e+02 1.97772e-04 DD step 8384999 load imb.: force 2.2% Step Time Lambda 8385000 167700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75659e+03 1.22473e+04 1.63651e+01 4.91652e+01 -8.95344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41609e+04 -1.50830e+04 -1.23709e+05 3.08963e+04 -9.28126e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -1.62483e+01 1.91093e-04 DD step 8389999 load imb.: force 2.6% Step Time Lambda 8390000 167800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18306e+03 1.19289e+04 1.37564e+01 6.19969e+01 -8.95335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44267e+04 -1.51806e+04 -1.23953e+05 3.10966e+04 -9.28565e+04 Temperature Pressure (bar) Constr. rmsd 3.04564e+02 1.27642e+02 2.06167e-04 DD step 8394999 load imb.: force 1.8% Step Time Lambda 8395000 167900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95551e+03 1.18746e+04 1.55481e+01 6.37795e+01 -8.92573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42731e+04 -1.50028e+04 -1.23624e+05 3.03417e+04 -9.32820e+04 Temperature Pressure (bar) Constr. rmsd 2.97170e+02 -5.30314e+01 1.99439e-04 DD step 8399999 load imb.: force 2.0% Step Time Lambda 8400000 168000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07126e+03 1.17874e+04 2.10112e+01 4.71805e+01 -8.95253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40107e+04 -1.50754e+04 -1.23685e+05 3.10329e+04 -9.26517e+04 Temperature Pressure (bar) Constr. rmsd 3.03939e+02 -7.62984e+01 2.00937e-04 DD step 8404999 load imb.: force 1.5% Step Time Lambda 8405000 168100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29225e+03 1.19210e+04 1.67010e+01 5.96510e+01 -8.91334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41377e+04 -1.50787e+04 -1.23060e+05 3.04362e+04 -9.26241e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 -1.02280e+02 1.94772e-04 Writing checkpoint, step 8409910 at Sat Mar 7 03:34:23 2015 DD step 8409999 load imb.: force 1.9% Step Time Lambda 8410000 168200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95573e+03 1.20114e+04 1.29631e+01 4.57055e+01 -8.90494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34659e+04 -1.50260e+04 -1.22516e+05 3.08755e+04 -9.16400e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 -2.01256e+00 2.00667e-04 DD step 8414999 load imb.: force 4.5% Step Time Lambda 8415000 168300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01095e+03 1.16995e+04 1.71365e+01 5.75264e+01 -8.95661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40548e+04 -1.50209e+04 -1.23857e+05 3.09504e+04 -9.29064e+04 Temperature Pressure (bar) Constr. rmsd 3.03132e+02 -2.46725e+01 1.98686e-04 DD step 8419999 load imb.: force 2.5% Step Time Lambda 8420000 168400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16954e+03 1.20275e+04 3.48460e+01 3.78965e+01 -8.89461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43645e+04 -1.51999e+04 -1.23241e+05 3.05686e+04 -9.26722e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -5.76023e+01 1.94839e-04 DD step 8424999 load imb.: force 3.2% Step Time Lambda 8425000 168500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23142e+03 1.17342e+04 1.57461e+01 7.27422e+01 -8.90146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35607e+04 -1.50541e+04 -1.22575e+05 3.09111e+04 -9.16642e+04 Temperature Pressure (bar) Constr. rmsd 3.02747e+02 4.69408e+01 1.92498e-04 DD step 8429999 load imb.: force 2.2% Step Time Lambda 8430000 168600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91294e+03 1.19316e+04 2.48544e+01 5.53951e+01 -8.92017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44233e+04 -1.50694e+04 -1.23770e+05 3.08127e+04 -9.29569e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 -1.24000e+01 1.90499e-04 DD step 8434999 load imb.: force 1.8% Step Time Lambda 8435000 168700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19226e+03 1.21021e+04 2.88986e+01 5.15479e+01 -8.92966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46271e+04 -1.51947e+04 -1.23744e+05 3.11738e+04 -9.25697e+04 Temperature Pressure (bar) Constr. rmsd 3.05320e+02 -4.76902e+01 2.15235e-04 DD step 8439999 load imb.: force 3.9% Step Time Lambda 8440000 168800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03430e+03 1.19381e+04 1.81076e+01 4.67042e+01 -8.97737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36312e+04 -1.50363e+04 -1.23404e+05 3.09151e+04 -9.24888e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 5.78519e+01 1.93282e-04 DD step 8444999 load imb.: force 2.3% Step Time Lambda 8445000 168900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00212e+03 1.18466e+04 2.69072e+01 6.19083e+01 -8.96344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39329e+04 -1.50830e+04 -1.23713e+05 3.02537e+04 -9.34591e+04 Temperature Pressure (bar) Constr. rmsd 2.96308e+02 5.30184e+01 1.83533e-04 DD step 8449999 load imb.: force 2.7% Step Time Lambda 8450000 169000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00092e+03 1.18870e+04 1.36544e+01 5.25939e+01 -8.90322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41231e+04 -1.50021e+04 -1.23203e+05 3.03124e+04 -9.28908e+04 Temperature Pressure (bar) Constr. rmsd 2.96883e+02 -2.57980e+01 1.94393e-04 DD step 8454999 load imb.: force 2.3% Step Time Lambda 8455000 169100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07881e+03 1.19526e+04 2.00586e+01 4.52535e+01 -8.91817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39900e+04 -1.51364e+04 -1.23211e+05 3.08169e+04 -9.23945e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -1.90793e+01 1.88178e-04 DD step 8459999 load imb.: force 1.9% Step Time Lambda 8460000 169200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09091e+03 1.21603e+04 1.82399e+01 4.54210e+01 -8.86222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43821e+04 -1.51888e+04 -1.22878e+05 3.11897e+04 -9.16885e+04 Temperature Pressure (bar) Constr. rmsd 3.05475e+02 -9.36191e+01 2.00874e-04 DD step 8464999 load imb.: force 5.1% Step Time Lambda 8465000 169300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17154e+03 1.18655e+04 2.49484e+01 6.52237e+01 -8.94270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43238e+04 -1.50027e+04 -1.23626e+05 3.05511e+04 -9.30751e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 5.47735e+01 1.90746e-04 DD step 8469999 load imb.: force 2.6% Step Time Lambda 8470000 169400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98196e+03 1.19612e+04 2.01933e+01 6.15150e+01 -8.92985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34370e+04 -1.49264e+04 -1.22637e+05 3.07822e+04 -9.18547e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 6.78563e+00 1.97345e-04 DD step 8474999 load imb.: force 2.0% Step Time Lambda 8475000 169500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06297e+03 1.18164e+04 9.78574e+00 4.90363e+01 -8.94453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33797e+04 -1.50142e+04 -1.22901e+05 3.06254e+04 -9.22756e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 -1.01717e+02 2.12180e-04 DD step 8479999 load imb.: force 2.0% Step Time Lambda 8480000 169600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33489e+03 1.18786e+04 1.84411e+01 4.21537e+01 -8.96921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38785e+04 -1.50960e+04 -1.23392e+05 3.08474e+04 -9.25450e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 4.15074e+01 2.08722e-04 DD step 8484999 load imb.: force 2.8% Step Time Lambda 8485000 169700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90453e+03 1.19588e+04 1.84571e+01 6.29146e+01 -8.93205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39016e+04 -1.50462e+04 -1.23324e+05 3.07538e+04 -9.25698e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 -2.73107e+01 1.99571e-04 DD step 8489999 load imb.: force 2.0% Step Time Lambda 8490000 169800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92084e+03 1.17585e+04 1.19417e+01 6.83048e+01 -8.89759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43605e+04 -1.50609e+04 -1.23638e+05 3.04797e+04 -9.31580e+04 Temperature Pressure (bar) Constr. rmsd 2.98521e+02 1.04964e+02 1.94652e-04 DD step 8494999 load imb.: force 2.4% Step Time Lambda 8495000 169900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14821e+03 1.19091e+04 1.74075e+01 5.30655e+01 -8.89677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36608e+04 -1.50977e+04 -1.22598e+05 3.07693e+04 -9.18291e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 1.41125e+01 1.97696e-04 DD step 8499999 load imb.: force 2.8% Step Time Lambda 8500000 170000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99445e+03 1.20424e+04 3.15454e+01 6.96229e+01 -8.88901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41302e+04 -1.50756e+04 -1.22958e+05 3.02123e+04 -9.27457e+04 Temperature Pressure (bar) Constr. rmsd 2.95902e+02 -2.90694e+00 2.04798e-04 DD step 8504999 load imb.: force 2.8% Step Time Lambda 8505000 170100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22870e+03 1.21341e+04 1.27564e+01 7.76851e+01 -8.89980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.51826e+04 -1.22995e+05 3.01485e+04 -9.28465e+04 Temperature Pressure (bar) Constr. rmsd 2.95278e+02 5.08844e+01 1.99907e-04 DD step 8509999 load imb.: force 2.6% Step Time Lambda 8510000 170200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92323e+03 1.17920e+04 7.44960e+00 6.15656e+01 -8.88155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36925e+04 -1.47560e+04 -1.22480e+05 3.05440e+04 -9.19356e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 4.01764e+01 2.02964e-04 DD step 8514999 load imb.: force 3.3% Step Time Lambda 8515000 170300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11317e+03 1.18716e+04 1.92695e+01 4.03322e+01 -8.90199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36796e+04 -1.49911e+04 -1.22646e+05 3.11166e+04 -9.15295e+04 Temperature Pressure (bar) Constr. rmsd 3.04760e+02 -3.13609e+01 1.96049e-04 DD step 8519999 load imb.: force 0.9% Step Time Lambda 8520000 170400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94283e+03 1.19419e+04 2.00076e+01 4.18356e+01 -8.89186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43736e+04 -1.49925e+04 -1.23338e+05 3.06760e+04 -9.26621e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 8.00393e+00 1.94955e-04 DD step 8524999 load imb.: force 2.4% Step Time Lambda 8525000 170500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04329e+03 1.18456e+04 1.48606e+01 6.78633e+01 -8.91023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39663e+04 -1.49503e+04 -1.23047e+05 3.05448e+04 -9.25024e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 -3.72341e+01 1.91606e-04 DD step 8529999 load imb.: force 2.0% Step Time Lambda 8530000 170600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92599e+03 1.21329e+04 1.30637e+01 5.74496e+01 -8.94213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42186e+04 -1.49781e+04 -1.23489e+05 3.09714e+04 -9.25171e+04 Temperature Pressure (bar) Constr. rmsd 3.03337e+02 -9.02040e+00 1.90073e-04 DD step 8534999 load imb.: force 2.2% Step Time Lambda 8535000 170700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93052e+03 1.20451e+04 1.67983e+01 7.24690e+01 -8.97345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41830e+04 -1.49380e+04 -1.23791e+05 3.03865e+04 -9.34041e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 -5.66634e+01 1.91395e-04 DD step 8539999 load imb.: force 3.2% Step Time Lambda 8540000 170800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02191e+03 1.18118e+04 1.95808e+01 5.71184e+01 -8.89311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39370e+04 -1.50120e+04 -1.22970e+05 3.10285e+04 -9.19412e+04 Temperature Pressure (bar) Constr. rmsd 3.03896e+02 7.34572e+01 1.87892e-04 DD step 8544999 load imb.: force 1.3% Step Time Lambda 8545000 170900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07118e+03 1.16718e+04 2.37873e+01 5.17367e+01 -8.89226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35004e+04 -1.49501e+04 -1.22555e+05 3.04221e+04 -9.21325e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 1.04537e+02 2.02221e-04 DD step 8549999 load imb.: force 3.0% Step Time Lambda 8550000 171000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99783e+03 1.20712e+04 1.49034e+01 4.72640e+01 -8.93125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38567e+04 -1.50841e+04 -1.23122e+05 3.04576e+04 -9.26647e+04 Temperature Pressure (bar) Constr. rmsd 2.98305e+02 5.12400e+01 1.96488e-04 DD step 8554999 load imb.: force 2.5% Step Time Lambda 8555000 171100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96166e+03 1.17143e+04 3.86827e+01 4.67340e+01 -8.96977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35890e+04 -1.49870e+04 -1.23512e+05 3.07790e+04 -9.27334e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 4.50449e+01 2.03864e-04 DD step 8559999 load imb.: force 1.6% Step Time Lambda 8560000 171200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85758e+03 1.18964e+04 2.77892e+01 6.15797e+01 -8.93193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39499e+04 -1.49407e+04 -1.23367e+05 3.09446e+04 -9.24220e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -7.42131e+01 1.98950e-04 DD step 8564999 load imb.: force 3.3% Step Time Lambda 8565000 171300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07998e+03 1.17536e+04 1.43211e+01 4.81882e+01 -8.93406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43909e+04 -1.49789e+04 -1.23814e+05 3.09285e+04 -9.28859e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 3.36141e+01 1.98481e-04 DD step 8569999 load imb.: force 1.1% Step Time Lambda 8570000 171400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10866e+03 1.18639e+04 1.93734e+01 7.94139e+01 -8.92743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40911e+04 -1.50072e+04 -1.23301e+05 3.08821e+04 -9.24191e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 2.93526e+01 2.06576e-04 DD step 8574999 load imb.: force 2.8% Step Time Lambda 8575000 171500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00163e+03 1.21256e+04 1.72149e+01 4.62841e+01 -8.91605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47255e+04 -1.51535e+04 -1.23849e+05 3.04957e+04 -9.33531e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 6.28011e+01 1.97173e-04 DD step 8579999 load imb.: force 3.1% Step Time Lambda 8580000 171600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07574e+03 1.20473e+04 1.45882e+01 6.38658e+01 -8.96260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38898e+04 -1.50508e+04 -1.23365e+05 3.09086e+04 -9.24564e+04 Temperature Pressure (bar) Constr. rmsd 3.02722e+02 -5.10982e+00 1.93388e-04 DD step 8584999 load imb.: force 2.4% Step Time Lambda 8585000 171700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13216e+03 1.17925e+04 1.03600e+01 5.03558e+01 -8.92131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33875e+04 -1.48413e+04 -1.22456e+05 3.04109e+04 -9.20456e+04 Temperature Pressure (bar) Constr. rmsd 2.97848e+02 9.93391e+00 1.95168e-04 DD step 8589999 load imb.: force 1.5% Step Time Lambda 8590000 171800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18511e+03 1.18382e+04 1.25098e+01 5.81994e+01 -8.95146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37222e+04 -1.50648e+04 -1.23208e+05 3.01268e+04 -9.30808e+04 Temperature Pressure (bar) Constr. rmsd 2.95065e+02 1.33111e+01 1.94395e-04 DD step 8594999 load imb.: force 3.1% Step Time Lambda 8595000 171900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11434e+03 1.19004e+04 1.09835e+01 6.53101e+01 -8.89787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45495e+04 -1.50137e+04 -1.23451e+05 3.07107e+04 -9.27401e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 7.57662e+01 1.77987e-04 DD step 8599999 load imb.: force 2.3% Step Time Lambda 8600000 172000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05095e+03 1.18042e+04 1.23216e+01 7.11008e+01 -8.90591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37345e+04 -1.49504e+04 -1.22805e+05 3.12664e+04 -9.15389e+04 Temperature Pressure (bar) Constr. rmsd 3.06227e+02 1.16760e+01 1.97563e-04 DD step 8604999 load imb.: force 1.9% Step Time Lambda 8605000 172100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94545e+03 1.18206e+04 1.18888e+01 5.27683e+01 -8.90062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40830e+04 -1.50514e+04 -1.23310e+05 3.05707e+04 -9.27392e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 -6.25367e+01 1.87708e-04 Writing checkpoint, step 8609655 at Sat Mar 7 03:49:23 2015 DD step 8609999 load imb.: force 2.9% Step Time Lambda 8610000 172200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07562e+03 1.17557e+04 1.99504e+01 7.51877e+01 -8.94970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33048e+04 -1.50659e+04 -1.22941e+05 3.05511e+04 -9.23901e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 -1.09820e+02 1.95383e-04 DD step 8614999 load imb.: force 5.4% Step Time Lambda 8615000 172300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01807e+03 1.18250e+04 2.28542e+01 7.29079e+01 -8.91612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36570e+04 -1.50206e+04 -1.22900e+05 3.04672e+04 -9.24327e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -1.10031e+02 1.95098e-04 DD step 8619999 load imb.: force 2.9% Step Time Lambda 8620000 172400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06358e+03 1.19342e+04 1.37158e+01 3.81755e+01 -8.96117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40376e+04 -1.50929e+04 -1.23693e+05 3.06996e+04 -9.29931e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 -7.51723e+01 2.00028e-04 DD step 8624999 load imb.: force 2.0% Step Time Lambda 8625000 172500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07585e+03 1.18679e+04 1.35204e+01 3.63180e+01 -8.98351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40042e+04 -1.50497e+04 -1.23895e+05 2.99928e+04 -9.39025e+04 Temperature Pressure (bar) Constr. rmsd 2.93753e+02 -2.76856e+01 2.07134e-04 DD step 8629999 load imb.: force 1.5% Step Time Lambda 8630000 172600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03301e+03 1.20407e+04 1.03594e+01 4.46977e+01 -8.92394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40328e+04 -1.50599e+04 -1.23203e+05 3.06890e+04 -9.25143e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -1.55655e+00 1.98253e-04 DD step 8634999 load imb.: force 2.0% Step Time Lambda 8635000 172700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68997e+03 1.20286e+04 1.17466e+01 5.41196e+01 -8.89493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38662e+04 -1.50153e+04 -1.23046e+05 3.06223e+04 -9.24241e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 -5.17104e+01 1.90327e-04 DD step 8639999 load imb.: force 4.2% Step Time Lambda 8640000 172800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71941e+03 1.16541e+04 1.09679e+01 3.95982e+01 -8.91334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32456e+04 -1.47961e+04 -1.22751e+05 3.05510e+04 -9.22000e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -1.36759e+01 1.92283e-04 DD step 8644999 load imb.: force 2.6% Step Time Lambda 8645000 172900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02435e+03 1.19527e+04 2.23054e+01 5.65882e+01 -8.90042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42234e+04 -1.51284e+04 -1.23300e+05 3.00414e+04 -9.32586e+04 Temperature Pressure (bar) Constr. rmsd 2.94228e+02 6.10784e+01 1.82553e-04 DD step 8649999 load imb.: force 2.0% Step Time Lambda 8650000 173000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99693e+03 1.20737e+04 4.41575e+01 7.44914e+01 -8.92262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40683e+04 -1.52044e+04 -1.23310e+05 3.07468e+04 -9.25630e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 -5.19534e+01 1.94824e-04 DD step 8654999 load imb.: force 4.3% Step Time Lambda 8655000 173100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09200e+03 1.19672e+04 2.68303e+01 4.88859e+01 -8.94884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45343e+04 -1.50611e+04 -1.23949e+05 3.05601e+04 -9.33887e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 6.69430e+01 1.97330e-04 DD step 8659999 load imb.: force 3.7% Step Time Lambda 8660000 173200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02107e+03 1.20363e+04 1.87476e+01 7.09583e+01 -8.92083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45617e+04 -1.50674e+04 -1.23690e+05 3.07549e+04 -9.29355e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 9.16137e+01 1.98770e-04 DD step 8664999 load imb.: force 3.2% Step Time Lambda 8665000 173300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15408e+03 1.19258e+04 2.67260e+01 7.21840e+01 -8.90381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36945e+04 -1.50592e+04 -1.22613e+05 3.02441e+04 -9.23691e+04 Temperature Pressure (bar) Constr. rmsd 2.96214e+02 8.33889e+01 1.94595e-04 DD step 8669999 load imb.: force 3.3% Step Time Lambda 8670000 173400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04866e+03 1.16789e+04 1.14293e+01 5.41391e+01 -8.92870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37113e+04 -1.49146e+04 -1.23120e+05 3.07782e+04 -9.23416e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 6.19134e+01 1.98588e-04 DD step 8674999 load imb.: force 2.4% Step Time Lambda 8675000 173500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28749e+03 1.16951e+04 9.50855e+00 6.08739e+01 -8.93780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36147e+04 -1.50445e+04 -1.22984e+05 3.08370e+04 -9.21472e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 2.62855e+00 1.91337e-04 DD step 8679999 load imb.: force 3.8% Step Time Lambda 8680000 173600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93852e+03 1.21425e+04 1.83673e+01 7.21163e+01 -8.92607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43037e+04 -1.51135e+04 -1.23506e+05 3.04149e+04 -9.30915e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 -1.63593e+01 2.00905e-04 DD step 8684999 load imb.: force 1.6% Step Time Lambda 8685000 173700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99778e+03 1.18793e+04 1.22221e+01 5.29639e+01 -8.92829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37848e+04 -1.50103e+04 -1.23136e+05 3.09997e+04 -9.21361e+04 Temperature Pressure (bar) Constr. rmsd 3.03614e+02 2.10718e+01 2.06805e-04 DD step 8689999 load imb.: force 1.6% Step Time Lambda 8690000 173800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06584e+03 1.16492e+04 1.27584e+01 5.46752e+01 -8.90210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34913e+04 -1.49454e+04 -1.22675e+05 3.01450e+04 -9.25302e+04 Temperature Pressure (bar) Constr. rmsd 2.95244e+02 6.96278e+01 1.91445e-04 DD step 8694999 load imb.: force 2.8% Step Time Lambda 8695000 173900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02223e+03 1.22225e+04 2.91208e+01 5.84029e+01 -8.88412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48394e+04 -1.51308e+04 -1.23479e+05 3.09628e+04 -9.25163e+04 Temperature Pressure (bar) Constr. rmsd 3.03253e+02 -2.13374e+01 1.94671e-04 DD step 8699999 load imb.: force 3.6% Step Time Lambda 8700000 174000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00307e+03 1.19690e+04 2.55065e+01 4.56417e+01 -8.91551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38394e+04 -1.49581e+04 -1.22909e+05 3.05497e+04 -9.23597e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 9.79334e+01 1.91490e-04 DD step 8704999 load imb.: force 2.1% Step Time Lambda 8705000 174100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01880e+03 1.17826e+04 1.77135e+01 4.57013e+01 -8.94203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39104e+04 -1.50567e+04 -1.23523e+05 3.05307e+04 -9.29920e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 -5.03731e+01 2.07591e-04 DD step 8709999 load imb.: force 3.5% Step Time Lambda 8710000 174200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95514e+03 1.20021e+04 2.55066e+01 7.06298e+01 -8.84482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40081e+04 -1.51368e+04 -1.22540e+05 2.99278e+04 -9.26119e+04 Temperature Pressure (bar) Constr. rmsd 2.93116e+02 -4.22182e+01 1.90434e-04 DD step 8714999 load imb.: force 4.6% Step Time Lambda 8715000 174300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99703e+03 1.20218e+04 1.72079e+01 5.60165e+01 -8.96919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35244e+04 -1.50922e+04 -1.23216e+05 3.03329e+04 -9.28836e+04 Temperature Pressure (bar) Constr. rmsd 2.97083e+02 -7.92006e+01 1.90428e-04 DD step 8719999 load imb.: force 1.7% Step Time Lambda 8720000 174400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74866e+03 1.18896e+04 1.31033e+01 6.08937e+01 -8.88265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41158e+04 -1.48453e+04 -1.23075e+05 3.11374e+04 -9.19379e+04 Temperature Pressure (bar) Constr. rmsd 3.04963e+02 2.98654e+01 2.17523e-04 DD step 8724999 load imb.: force 1.9% Step Time Lambda 8725000 174500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31288e+03 1.18276e+04 1.28374e+01 6.21963e+01 -8.99199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37191e+04 -1.49860e+04 -1.23410e+05 3.09218e+04 -9.24878e+04 Temperature Pressure (bar) Constr. rmsd 3.02852e+02 -6.76445e+00 2.02335e-04 DD step 8729999 load imb.: force 2.5% Step Time Lambda 8730000 174600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12833e+03 1.20023e+04 2.16896e+01 8.10439e+01 -8.89359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39971e+04 -1.51733e+04 -1.22873e+05 3.03709e+04 -9.25021e+04 Temperature Pressure (bar) Constr. rmsd 2.97456e+02 4.74380e+01 1.86532e-04 DD step 8734999 load imb.: force 4.1% Step Time Lambda 8735000 174700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91177e+03 1.15709e+04 1.63740e+01 8.40245e+01 -8.91916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36517e+04 -1.47970e+04 -1.23057e+05 3.10424e+04 -9.20148e+04 Temperature Pressure (bar) Constr. rmsd 3.04033e+02 1.04237e+02 2.11352e-04 DD step 8739999 load imb.: force 2.1% Step Time Lambda 8740000 174800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06766e+03 1.18070e+04 1.07503e+01 4.19020e+01 -8.83431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40753e+04 -1.51151e+04 -1.22606e+05 3.10185e+04 -9.15877e+04 Temperature Pressure (bar) Constr. rmsd 3.03799e+02 2.26580e+01 2.00658e-04 DD step 8744999 load imb.: force 1.8% Step Time Lambda 8745000 174900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05328e+03 1.18799e+04 5.83920e+00 5.79907e+01 -8.92505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34036e+04 -1.50867e+04 -1.22744e+05 3.08151e+04 -9.19288e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 4.37635e+01 2.00290e-04 DD step 8749999 load imb.: force 2.2% Step Time Lambda 8750000 175000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93768e+03 1.17840e+04 1.21369e+01 4.91581e+01 -8.86365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.51188e+04 -1.22915e+05 3.11117e+04 -9.18031e+04 Temperature Pressure (bar) Constr. rmsd 3.04711e+02 3.51275e+00 2.00132e-04 DD step 8754999 load imb.: force 1.9% Step Time Lambda 8755000 175100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08887e+03 1.20503e+04 1.87589e+01 4.76469e+01 -8.90084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45878e+04 -1.51619e+04 -1.23552e+05 3.07716e+04 -9.27809e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 1.22284e+01 1.96538e-04 DD step 8759999 load imb.: force 2.6% Step Time Lambda 8760000 175200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05045e+03 1.17550e+04 1.70054e+01 5.75800e+01 -8.96266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35224e+04 -1.49384e+04 -1.23207e+05 3.05817e+04 -9.26257e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 1.03331e+01 1.90793e-04 DD step 8764999 load imb.: force 2.2% Step Time Lambda 8765000 175300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07036e+03 1.18648e+04 1.39634e+01 7.42258e+01 -8.92772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35928e+04 -1.49209e+04 -1.22768e+05 3.03891e+04 -9.23786e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 3.63364e+01 1.94538e-04 DD step 8769999 load imb.: force 2.8% Step Time Lambda 8770000 175400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96882e+03 1.18447e+04 2.00532e+01 5.39111e+01 -8.97615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.50671e+04 -1.23911e+05 3.06556e+04 -9.32552e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -5.93969e+01 1.96974e-04 DD step 8774999 load imb.: force 3.7% Step Time Lambda 8775000 175500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94568e+03 1.16697e+04 1.19456e+01 4.17770e+01 -8.92043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38059e+04 -1.50025e+04 -1.23344e+05 3.08404e+04 -9.25032e+04 Temperature Pressure (bar) Constr. rmsd 3.02054e+02 2.21287e+01 2.03017e-04 DD step 8779999 load imb.: force 1.8% Step Time Lambda 8780000 175600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00196e+03 1.18724e+04 3.78790e+01 5.05741e+01 -8.89960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44344e+04 -1.50569e+04 -1.23524e+05 3.09239e+04 -9.26006e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 9.54526e+01 1.96066e-04 DD step 8784999 load imb.: force 3.2% Step Time Lambda 8785000 175700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87660e+03 1.20410e+04 1.47322e+01 6.99532e+01 -8.90493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.49458e+04 -1.23184e+05 3.09318e+04 -9.22527e+04 Temperature Pressure (bar) Constr. rmsd 3.02949e+02 3.54097e+01 2.05655e-04 DD step 8789999 load imb.: force 2.8% Step Time Lambda 8790000 175800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91955e+03 1.19570e+04 3.15030e+01 5.88463e+01 -8.94593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41201e+04 -1.51716e+04 -1.23784e+05 3.02351e+04 -9.35491e+04 Temperature Pressure (bar) Constr. rmsd 2.96126e+02 -1.47522e+01 1.94503e-04 DD step 8794999 load imb.: force 1.7% Step Time Lambda 8795000 175900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85863e+03 1.20337e+04 2.59355e+01 5.83563e+01 -8.88427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41109e+04 -1.50339e+04 -1.23011e+05 3.06056e+04 -9.24053e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 3.61679e+01 1.90202e-04 DD step 8799999 load imb.: force 2.9% Step Time Lambda 8800000 176000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09313e+03 1.16666e+04 1.52844e+01 6.11348e+01 -8.92865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30240e+04 -1.49576e+04 -1.22432e+05 3.05711e+04 -9.18609e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 -4.39379e+01 1.96994e-04 DD step 8804999 load imb.: force 4.4% Step Time Lambda 8805000 176100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04158e+03 1.16616e+04 3.05747e+01 6.55481e+01 -8.96954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33978e+04 -1.50156e+04 -1.23309e+05 3.08151e+04 -9.24944e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 3.40575e+01 1.95247e-04 Writing checkpoint, step 8809255 at Sat Mar 7 04:04:23 2015 DD step 8809999 load imb.: force 1.2% Step Time Lambda 8810000 176200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81634e+03 1.18504e+04 1.83742e+01 6.05728e+01 -8.91228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40517e+04 -1.48966e+04 -1.23325e+05 3.01986e+04 -9.31267e+04 Temperature Pressure (bar) Constr. rmsd 2.95769e+02 -3.72794e+01 1.96595e-04 DD step 8814999 load imb.: force 2.4% Step Time Lambda 8815000 176300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17431e+03 1.18078e+04 1.51366e+01 6.20137e+01 -8.89934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37659e+04 -1.50440e+04 -1.22744e+05 3.03280e+04 -9.24161e+04 Temperature Pressure (bar) Constr. rmsd 2.97036e+02 -7.27792e+01 1.95350e-04 DD step 8819999 load imb.: force 1.4% Step Time Lambda 8820000 176400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05208e+03 1.20656e+04 1.72988e+01 7.52355e+01 -8.86745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46350e+04 -1.50247e+04 -1.23124e+05 3.07610e+04 -9.23629e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -2.43617e+00 1.94064e-04 DD step 8824999 load imb.: force 2.8% Step Time Lambda 8825000 176500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94388e+03 1.20653e+04 2.58578e+01 6.46608e+01 -8.96367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37591e+04 -1.51122e+04 -1.23408e+05 3.08989e+04 -9.25095e+04 Temperature Pressure (bar) Constr. rmsd 3.02627e+02 -2.09786e+01 1.98039e-04 DD step 8829999 load imb.: force 1.6% Step Time Lambda 8830000 176600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05441e+03 1.18758e+04 1.48962e+01 4.50372e+01 -8.95153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37148e+04 -1.48372e+04 -1.23077e+05 3.07038e+04 -9.23733e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 -1.04532e+00 2.06567e-04 DD step 8834999 load imb.: force 3.4% Step Time Lambda 8835000 176700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90146e+03 1.19914e+04 2.14923e+01 9.64651e+01 -8.93017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41851e+04 -1.50751e+04 -1.23551e+05 3.04821e+04 -9.30690e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -3.07683e+01 2.03953e-04 DD step 8839999 load imb.: force 2.9% Step Time Lambda 8840000 176800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88993e+03 1.20969e+04 1.86815e+01 7.35770e+01 -8.93325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43882e+04 -1.49955e+04 -1.23637e+05 3.08966e+04 -9.27406e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 9.70808e+01 2.01027e-04 DD step 8844999 load imb.: force 3.6% Step Time Lambda 8845000 176900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05415e+03 1.19832e+04 1.78553e+01 5.41871e+01 -8.94846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40311e+04 -1.50421e+04 -1.23448e+05 3.04895e+04 -9.29589e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 3.02997e+01 1.90313e-04 DD step 8849999 load imb.: force 2.8% Step Time Lambda 8850000 177000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17656e+03 1.18596e+04 1.12902e+01 4.37050e+01 -8.83676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41060e+04 -1.50600e+04 -1.22442e+05 3.06777e+04 -9.17648e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 -5.34177e+01 2.07224e-04 DD step 8854999 load imb.: force 4.3% Step Time Lambda 8855000 177100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07586e+03 1.16833e+04 2.40894e+01 7.52547e+01 -8.91550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38167e+04 -1.49539e+04 -1.23067e+05 3.05252e+04 -9.25419e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 1.59200e+02 1.97143e-04 DD step 8859999 load imb.: force 2.4% Step Time Lambda 8860000 177200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10066e+03 1.20507e+04 1.74057e+01 5.36235e+01 -8.89832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41398e+04 -1.51869e+04 -1.23087e+05 3.05984e+04 -9.24890e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 -3.50216e+01 1.96417e-04 DD step 8864999 load imb.: force 1.9% Step Time Lambda 8865000 177300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05700e+03 1.19730e+04 2.66597e+01 6.15854e+01 -8.95040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38190e+04 -1.52020e+04 -1.23407e+05 3.10113e+04 -9.23954e+04 Temperature Pressure (bar) Constr. rmsd 3.03728e+02 -3.33558e+01 1.99509e-04 DD step 8869999 load imb.: force 3.3% Step Time Lambda 8870000 177400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82677e+03 1.19217e+04 2.66729e+01 6.24110e+01 -8.90140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36035e+04 -1.49457e+04 -1.22726e+05 3.09737e+04 -9.17520e+04 Temperature Pressure (bar) Constr. rmsd 3.03359e+02 -9.07773e+00 1.92669e-04 DD step 8874999 load imb.: force 1.9% Step Time Lambda 8875000 177500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12304e+03 1.17532e+04 2.17381e+01 7.47773e+01 -8.97118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34795e+04 -1.49435e+04 -1.23162e+05 3.02903e+04 -9.28717e+04 Temperature Pressure (bar) Constr. rmsd 2.96667e+02 -2.31787e+01 1.96068e-04 DD step 8879999 load imb.: force 2.9% Step Time Lambda 8880000 177600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09029e+03 1.19134e+04 2.07467e+01 6.00569e+01 -8.94474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.51072e+04 -1.24004e+05 3.04900e+04 -9.35137e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 5.24684e+01 2.04077e-04 DD step 8884999 load imb.: force 2.7% Step Time Lambda 8885000 177700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01539e+03 1.18744e+04 1.37534e+01 6.95089e+01 -8.86816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38104e+04 -1.49387e+04 -1.22458e+05 3.06544e+04 -9.18034e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 4.07940e+01 1.95125e-04 DD step 8889999 load imb.: force 2.8% Step Time Lambda 8890000 177800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05001e+03 1.19873e+04 1.25443e+01 6.88359e+01 -8.98424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40241e+04 -1.51267e+04 -1.23874e+05 3.09793e+04 -9.28952e+04 Temperature Pressure (bar) Constr. rmsd 3.03414e+02 -4.32051e+01 1.93392e-04 DD step 8894999 load imb.: force 4.6% Step Time Lambda 8895000 177900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93722e+03 1.16567e+04 1.33857e+01 6.57169e+01 -8.94607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36252e+04 -1.50998e+04 -1.23513e+05 3.04201e+04 -9.30925e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 -7.99087e+01 1.93632e-04 DD step 8899999 load imb.: force 5.1% Step Time Lambda 8900000 178000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15911e+03 1.17740e+04 8.03185e+00 6.96718e+01 -8.94126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43819e+04 -1.50725e+04 -1.23856e+05 3.04484e+04 -9.34078e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 1.28954e+01 1.90769e-04 DD step 8904999 load imb.: force 2.6% Step Time Lambda 8905000 178100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95025e+03 1.20113e+04 1.80430e+01 6.14296e+01 -8.93830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32680e+04 -1.50106e+04 -1.22621e+05 3.10076e+04 -9.16130e+04 Temperature Pressure (bar) Constr. rmsd 3.03692e+02 -8.05566e+01 2.00231e-04 DD step 8909999 load imb.: force 3.4% Step Time Lambda 8910000 178200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23199e+03 1.15545e+04 2.19633e+01 7.05618e+01 -8.94261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37039e+04 -1.50063e+04 -1.23257e+05 3.09475e+04 -9.23097e+04 Temperature Pressure (bar) Constr. rmsd 3.03103e+02 -5.89599e+01 2.01102e-04 DD step 8914999 load imb.: force 2.2% Step Time Lambda 8915000 178300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05769e+03 1.18847e+04 1.97772e+01 4.32024e+01 -8.93764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.49621e+04 -1.23767e+05 3.08743e+04 -9.28922e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 3.44755e+01 1.82620e-04 DD step 8919999 load imb.: force 3.0% Step Time Lambda 8920000 178400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18555e+03 1.18624e+04 2.56494e+01 7.89324e+01 -8.98273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37231e+04 -1.51777e+04 -1.23576e+05 3.08887e+04 -9.26870e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 -3.82965e+01 2.06279e-04 DD step 8924999 load imb.: force 2.6% Step Time Lambda 8925000 178500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03374e+03 1.17801e+04 2.07457e+01 6.20516e+01 -8.91581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40661e+04 -1.49320e+04 -1.23260e+05 3.05923e+04 -9.26674e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 -5.26021e+01 2.00168e-04 DD step 8929999 load imb.: force 3.2% Step Time Lambda 8930000 178600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00673e+03 1.17930e+04 1.80444e+01 9.98191e+01 -8.94508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39632e+04 -1.49126e+04 -1.23409e+05 3.06087e+04 -9.28003e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 1.24939e+01 2.00009e-04 DD step 8934999 load imb.: force 3.7% Step Time Lambda 8935000 178700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94601e+03 1.20302e+04 1.36380e+01 4.41048e+01 -8.92034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50668e+04 -1.50649e+04 -1.24301e+05 3.07409e+04 -9.35601e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 4.19072e+01 2.08554e-04 DD step 8939999 load imb.: force 1.6% Step Time Lambda 8940000 178800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00297e+03 1.16841e+04 1.84748e+01 5.72552e+01 -8.91141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34002e+04 -1.48295e+04 -1.22581e+05 3.06909e+04 -9.18901e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 -4.32940e+01 1.93286e-04 DD step 8944999 load imb.: force 4.0% Step Time Lambda 8945000 178900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02826e+03 1.20138e+04 1.64031e+01 5.27656e+01 -8.96571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44225e+04 -1.51480e+04 -1.24116e+05 3.04567e+04 -9.36597e+04 Temperature Pressure (bar) Constr. rmsd 2.98297e+02 -3.87774e+01 2.09803e-04 DD step 8949999 load imb.: force 4.4% Step Time Lambda 8950000 179000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10285e+03 1.19190e+04 1.87691e+01 6.48787e+01 -8.90566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38626e+04 -1.50148e+04 -1.22829e+05 3.08517e+04 -9.19769e+04 Temperature Pressure (bar) Constr. rmsd 3.02165e+02 2.65951e+01 1.94266e-04 DD step 8954999 load imb.: force 2.4% Step Time Lambda 8955000 179100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92657e+03 1.18465e+04 1.21823e+01 5.41415e+01 -8.97982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39829e+04 -1.49339e+04 -1.23876e+05 3.03141e+04 -9.35615e+04 Temperature Pressure (bar) Constr. rmsd 2.96899e+02 -5.14209e+01 1.90785e-04 DD step 8959999 load imb.: force 2.0% Step Time Lambda 8960000 179200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09756e+03 1.18675e+04 1.35337e+01 4.68213e+01 -8.93922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40075e+04 -1.50126e+04 -1.23387e+05 3.07676e+04 -9.26194e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 5.95883e+01 1.88369e-04 DD step 8964999 load imb.: force 4.6% Step Time Lambda 8965000 179300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18719e+03 1.20266e+04 1.66344e+01 5.18914e+01 -8.96343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.52591e+04 -1.23668e+05 3.06058e+04 -9.30621e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -4.92181e+00 1.97738e-04 DD step 8969999 load imb.: force 2.1% Step Time Lambda 8970000 179400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15331e+03 1.19688e+04 1.03412e+01 5.68693e+01 -8.92988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41789e+04 -1.50779e+04 -1.23366e+05 3.05802e+04 -9.27861e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 8.35777e+00 1.90203e-04 DD step 8974999 load imb.: force 3.6% Step Time Lambda 8975000 179500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96923e+03 1.17660e+04 1.18706e+01 5.21965e+01 -8.95003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39977e+04 -1.51086e+04 -1.23807e+05 3.10516e+04 -9.27557e+04 Temperature Pressure (bar) Constr. rmsd 3.04123e+02 3.07009e+01 1.98825e-04 DD step 8979999 load imb.: force 3.3% Step Time Lambda 8980000 179600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20173e+03 1.19022e+04 2.64179e+01 5.06160e+01 -8.99215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36678e+04 -1.51126e+04 -1.23521e+05 3.05949e+04 -9.29261e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -4.89353e+01 1.91954e-04 DD step 8984999 load imb.: force 2.3% Step Time Lambda 8985000 179700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21466e+03 1.18960e+04 2.19241e+01 6.64555e+01 -8.92226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42233e+04 -1.51752e+04 -1.23422e+05 3.05894e+04 -9.28327e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 4.44258e+00 2.09198e-04 DD step 8989999 load imb.: force 3.9% Step Time Lambda 8990000 179800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87866e+03 1.17687e+04 1.69842e+01 7.29995e+01 -8.94698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39791e+04 -1.48571e+04 -1.23569e+05 3.05004e+04 -9.30683e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -5.83392e+01 2.01058e-04 DD step 8994999 load imb.: force 2.7% Step Time Lambda 8995000 179900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09203e+03 1.16845e+04 5.31940e+00 7.19735e+01 -8.99710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38072e+04 -1.49806e+04 -1.23905e+05 3.07506e+04 -9.31544e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 4.42813e+01 1.95640e-04 DD step 8999999 load imb.: force 1.0% Step Time Lambda 9000000 180000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97116e+03 1.17898e+04 1.36726e+01 5.10766e+01 -8.88910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42449e+04 -1.50049e+04 -1.23315e+05 3.06675e+04 -9.26476e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -6.54260e+01 2.05539e-04 DD step 9004999 load imb.: force 4.8% Step Time Lambda 9005000 180100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11753e+03 1.17839e+04 5.88970e+00 6.07634e+01 -9.00155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38829e+04 -1.50122e+04 -1.23942e+05 3.03178e+04 -9.36246e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 -2.76709e+01 1.90350e-04 Writing checkpoint, step 9008415 at Sat Mar 7 04:19:23 2015 DD step 9009999 load imb.: force 5.1% Step Time Lambda 9010000 180200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19002e+03 1.19040e+04 1.34589e+01 5.44032e+01 -8.93023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41771e+04 -1.51703e+04 -1.23488e+05 3.05327e+04 -9.29551e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -4.12967e+01 1.89988e-04 DD step 9014999 load imb.: force 1.8% Step Time Lambda 9015000 180300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05299e+03 1.18298e+04 2.69147e+01 7.22360e+01 -8.92443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38633e+04 -1.48767e+04 -1.23002e+05 3.02576e+04 -9.27448e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 3.75709e+01 1.89509e-04 DD step 9019999 load imb.: force 2.6% Step Time Lambda 9020000 180400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15860e+03 1.19456e+04 1.75019e+01 8.03064e+01 -8.92849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39739e+04 -1.51308e+04 -1.23188e+05 3.07782e+04 -9.24093e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 -1.63606e+01 1.90097e-04 DD step 9024999 load imb.: force 1.7% Step Time Lambda 9025000 180500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04514e+03 1.19671e+04 3.13445e+01 5.99326e+01 -8.96740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37400e+04 -1.50391e+04 -1.23350e+05 3.00588e+04 -9.32908e+04 Temperature Pressure (bar) Constr. rmsd 2.94399e+02 3.39415e+01 1.97813e-04 DD step 9029999 load imb.: force 4.3% Step Time Lambda 9030000 180600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01353e+03 1.18325e+04 2.10479e+01 6.08255e+01 -8.91666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40656e+04 -1.50253e+04 -1.23330e+05 3.06558e+04 -9.26738e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 8.74883e+00 1.98953e-04 DD step 9034999 load imb.: force 3.2% Step Time Lambda 9035000 180700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09596e+03 1.17938e+04 2.79478e+01 6.96523e+01 -8.88544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.51039e+04 -1.22984e+05 3.08502e+04 -9.21333e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 6.13949e+01 1.92795e-04 DD step 9039999 load imb.: force 3.3% Step Time Lambda 9040000 180800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11061e+03 1.19358e+04 1.72304e+01 6.44705e+01 -8.91974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37174e+04 -1.51264e+04 -1.22913e+05 3.10462e+04 -9.18669e+04 Temperature Pressure (bar) Constr. rmsd 3.04070e+02 -2.11192e+01 2.14663e-04 DD step 9044999 load imb.: force 4.2% Step Time Lambda 9045000 180900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85245e+03 1.17686e+04 2.30568e+01 5.62651e+01 -8.97434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37244e+04 -1.49630e+04 -1.23730e+05 3.05019e+04 -9.32286e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 -1.25651e+01 1.88918e-04 DD step 9049999 load imb.: force 2.7% Step Time Lambda 9050000 181000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92435e+03 1.19755e+04 1.67278e+01 8.95679e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45112e+04 -1.50472e+04 -1.23808e+05 3.09857e+04 -9.28220e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 -8.35271e+00 2.08100e-04 DD step 9054999 load imb.: force 4.6% Step Time Lambda 9055000 181100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04904e+03 1.21250e+04 1.47361e+01 5.62590e+01 -8.89995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41629e+04 -1.51156e+04 -1.23033e+05 3.07618e+04 -9.22711e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 2.09887e+00 1.94406e-04 DD step 9059999 load imb.: force 2.0% Step Time Lambda 9060000 181200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04424e+03 1.19684e+04 5.79678e+00 6.55503e+01 -8.90109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38561e+04 -1.50092e+04 -1.22792e+05 3.10533e+04 -9.17389e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 2.33677e+01 2.10278e-04 DD step 9064999 load imb.: force 2.3% Step Time Lambda 9065000 181300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14575e+03 1.17608e+04 8.32402e+00 6.68074e+01 -8.90216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37158e+04 -1.49380e+04 -1.22694e+05 3.06918e+04 -9.20019e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 -8.27516e+00 1.88056e-04 DD step 9069999 load imb.: force 2.0% Step Time Lambda 9070000 181400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98233e+03 1.18611e+04 1.63787e+01 6.06429e+01 -8.96964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33957e+04 -1.48365e+04 -1.23008e+05 3.08836e+04 -9.21245e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 5.55852e+01 1.92989e-04 DD step 9074999 load imb.: force 2.7% Step Time Lambda 9075000 181500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98182e+03 1.21505e+04 1.32210e+01 4.34573e+01 -8.94252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38201e+04 -1.51162e+04 -1.23172e+05 3.14062e+04 -9.17662e+04 Temperature Pressure (bar) Constr. rmsd 3.07596e+02 -2.71743e+01 2.03064e-04 DD step 9079999 load imb.: force 1.7% Step Time Lambda 9080000 181600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96615e+03 1.20582e+04 2.58356e+01 8.35800e+01 -8.91639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40384e+04 -1.50602e+04 -1.23129e+05 3.09466e+04 -9.21822e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 -1.80346e+01 1.98735e-04 DD step 9084999 load imb.: force 2.3% Step Time Lambda 9085000 181700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00204e+03 1.20343e+04 6.69802e+00 5.72910e+01 -8.87659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45650e+04 -1.51350e+04 -1.23365e+05 3.09007e+04 -9.24648e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 9.03595e+01 2.01635e-04 DD step 9089999 load imb.: force 2.3% Step Time Lambda 9090000 181800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06786e+03 1.21270e+04 2.51701e+01 5.75179e+01 -8.86421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45763e+04 -1.51160e+04 -1.23057e+05 3.05403e+04 -9.25165e+04 Temperature Pressure (bar) Constr. rmsd 2.99115e+02 2.00518e+01 2.14102e-04 DD step 9094999 load imb.: force 1.8% Step Time Lambda 9095000 181900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95855e+03 1.20451e+04 1.97357e+01 6.04481e+01 -8.93979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38065e+04 -1.50131e+04 -1.23134e+05 3.07609e+04 -9.23727e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 1.47978e+01 2.03103e-04 DD step 9099999 load imb.: force 1.7% Step Time Lambda 9100000 182000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11791e+03 1.20461e+04 2.39451e+01 5.39001e+01 -8.94014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35609e+04 -1.50031e+04 -1.22724e+05 3.06396e+04 -9.20839e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 2.35187e-01 1.92018e-04 DD step 9104999 load imb.: force 3.5% Step Time Lambda 9105000 182100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12865e+03 1.20609e+04 1.89593e+01 6.65768e+01 -8.93958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44050e+04 -1.51505e+04 -1.23676e+05 3.08763e+04 -9.28000e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 -3.34810e+01 1.93422e-04 DD step 9109999 load imb.: force 1.6% Step Time Lambda 9110000 182200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28282e+03 1.18583e+04 1.30636e+01 7.37770e+01 -8.98958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35113e+04 -1.50187e+04 -1.23198e+05 3.09942e+04 -9.22037e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 2.48063e+01 2.00039e-04 DD step 9114999 load imb.: force 4.0% Step Time Lambda 9115000 182300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06784e+03 1.18112e+04 1.45184e+01 5.22497e+01 -8.91994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39858e+04 -1.50956e+04 -1.23335e+05 3.08861e+04 -9.24489e+04 Temperature Pressure (bar) Constr. rmsd 3.02502e+02 3.20965e+01 2.01365e-04 DD step 9119999 load imb.: force 2.1% Step Time Lambda 9120000 182400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11365e+03 1.17537e+04 2.61065e+01 5.97989e+01 -8.93006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39523e+04 -1.50260e+04 -1.23326e+05 3.05675e+04 -9.27583e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 -5.14129e+01 1.89434e-04 DD step 9124999 load imb.: force 1.9% Step Time Lambda 9125000 182500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82838e+03 1.18752e+04 1.81588e+01 6.65438e+01 -8.87504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40760e+04 -1.49995e+04 -1.23038e+05 3.05919e+04 -9.24457e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 4.22116e+01 1.92548e-04 DD step 9129999 load imb.: force 1.3% Step Time Lambda 9130000 182600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91311e+03 1.19309e+04 1.50884e+01 6.38550e+01 -8.86169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42052e+04 -1.50020e+04 -1.22901e+05 3.06711e+04 -9.22300e+04 Temperature Pressure (bar) Constr. rmsd 3.00396e+02 9.38836e+01 1.99955e-04 DD step 9134999 load imb.: force 3.9% Step Time Lambda 9135000 182700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04947e+03 1.20407e+04 1.50772e+01 6.76406e+01 -8.96641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41062e+04 -1.51298e+04 -1.23727e+05 3.09803e+04 -9.27469e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 7.21426e+00 2.02772e-04 DD step 9139999 load imb.: force 1.8% Step Time Lambda 9140000 182800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03276e+03 1.20908e+04 2.01818e+01 7.25123e+01 -8.92733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44771e+04 -1.51297e+04 -1.23664e+05 3.02111e+04 -9.34527e+04 Temperature Pressure (bar) Constr. rmsd 2.95891e+02 1.82345e+01 2.00533e-04 DD step 9144999 load imb.: force 3.3% Step Time Lambda 9145000 182900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96068e+03 1.21723e+04 2.18738e+01 5.63727e+01 -8.87390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37121e+04 -1.50769e+04 -1.22317e+05 3.08794e+04 -9.14374e+04 Temperature Pressure (bar) Constr. rmsd 3.02436e+02 -5.89553e+01 2.00068e-04 DD step 9149999 load imb.: force 1.9% Step Time Lambda 9150000 183000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07417e+03 1.18483e+04 1.70957e+01 4.77181e+01 -8.89441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37995e+04 -1.49413e+04 -1.22698e+05 3.04860e+04 -9.22117e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 -6.07544e+01 1.94760e-04 DD step 9154999 load imb.: force 3.8% Step Time Lambda 9155000 183100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93733e+03 1.19172e+04 2.75000e+01 7.68583e+01 -8.91967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43575e+04 -1.50403e+04 -1.23636e+05 3.07157e+04 -9.29199e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 3.03521e-01 1.99137e-04 DD step 9159999 load imb.: force 1.4% Step Time Lambda 9160000 183200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03835e+03 1.18711e+04 2.19989e+01 7.68623e+01 -8.85113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43728e+04 -1.50488e+04 -1.22924e+05 3.04851e+04 -9.24394e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 -8.04769e+01 1.84115e-04 DD step 9164999 load imb.: force 1.8% Step Time Lambda 9165000 183300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99935e+03 1.17277e+04 2.54987e+01 4.50118e+01 -8.93038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32025e+04 -1.48467e+04 -1.22555e+05 3.06992e+04 -9.18562e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 -3.50212e+00 1.96468e-04 DD step 9169999 load imb.: force 2.1% Step Time Lambda 9170000 183400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83860e+03 1.18364e+04 1.54053e+01 7.51407e+01 -8.96754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37329e+04 -1.49413e+04 -1.23584e+05 3.06860e+04 -9.28981e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 -1.05264e+02 2.02556e-04 DD step 9174999 load imb.: force 3.5% Step Time Lambda 9175000 183500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98695e+03 1.18893e+04 1.70455e+01 5.63033e+01 -8.93391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41879e+04 -1.50364e+04 -1.23614e+05 3.06006e+04 -9.30132e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 -6.08412e+01 1.98867e-04 DD step 9179999 load imb.: force 4.8% Step Time Lambda 9180000 183600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98346e+03 1.15349e+04 4.04896e+01 6.82797e+01 -8.98078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28607e+04 -1.47538e+04 -1.22795e+05 3.05180e+04 -9.22772e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 3.57284e+01 1.88783e-04 DD step 9184999 load imb.: force 3.4% Step Time Lambda 9185000 183700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89078e+03 1.19675e+04 2.74703e+01 5.05867e+01 -8.91294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.49918e+04 -1.23225e+05 3.07492e+04 -9.24754e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 -5.15437e+00 2.02212e-04 DD step 9189999 load imb.: force 1.2% Step Time Lambda 9190000 183800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00796e+03 1.17401e+04 1.39121e+01 4.85492e+01 -8.91922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40927e+04 -1.50151e+04 -1.23489e+05 3.08546e+04 -9.26349e+04 Temperature Pressure (bar) Constr. rmsd 3.02193e+02 6.84552e+01 2.01101e-04 DD step 9194999 load imb.: force 2.2% Step Time Lambda 9195000 183900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13445e+03 1.18344e+04 2.01378e+01 6.36734e+01 -8.88914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46296e+04 -1.51084e+04 -1.23577e+05 3.06969e+04 -9.28798e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 5.43863e+01 2.09640e-04 DD step 9199999 load imb.: force 4.9% Step Time Lambda 9200000 184000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24456e+03 1.19601e+04 2.44944e+01 5.55001e+01 -8.91195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39042e+04 -1.50932e+04 -1.22832e+05 3.04533e+04 -9.23790e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 3.44240e+01 1.94774e-04 DD step 9204999 load imb.: force 3.5% Step Time Lambda 9205000 184100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10057e+03 1.20327e+04 1.29586e+01 5.08320e+01 -8.95202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40532e+04 -1.50795e+04 -1.23456e+05 3.08412e+04 -9.26148e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 -3.90278e+01 1.96430e-04 Writing checkpoint, step 9207655 at Sat Mar 7 04:34:23 2015 DD step 9209999 load imb.: force 2.1% Step Time Lambda 9210000 184200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95350e+03 1.18938e+04 1.14522e+01 5.74561e+01 -8.95782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41157e+04 -1.50307e+04 -1.23808e+05 3.03463e+04 -9.34620e+04 Temperature Pressure (bar) Constr. rmsd 2.97215e+02 -4.11988e+01 1.97563e-04 DD step 9214999 load imb.: force 3.6% Step Time Lambda 9215000 184300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21585e+03 1.18882e+04 2.18981e+01 3.84515e+01 -8.93717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40434e+04 -1.51405e+04 -1.23391e+05 3.05202e+04 -9.28710e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 -5.77647e+01 1.95795e-04 DD step 9219999 load imb.: force 3.6% Step Time Lambda 9220000 184400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99455e+03 1.20595e+04 1.75155e+01 4.61081e+01 -8.88497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37606e+04 -1.50064e+04 -1.22499e+05 3.06346e+04 -9.18644e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 3.84250e+01 1.97918e-04 DD step 9224999 load imb.: force 3.5% Step Time Lambda 9225000 184500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14122e+03 1.19668e+04 1.05772e+01 7.32196e+01 -8.91081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44130e+04 -1.52093e+04 -1.23539e+05 3.04054e+04 -9.31332e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 3.55527e+01 1.95961e-04 DD step 9229999 load imb.: force 2.1% Step Time Lambda 9230000 184600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07641e+03 1.20597e+04 2.15391e+01 5.41786e+01 -8.89935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.52449e+04 -1.23319e+05 3.09180e+04 -9.24010e+04 Temperature Pressure (bar) Constr. rmsd 3.02814e+02 -3.17037e+01 1.99047e-04 DD step 9234999 load imb.: force 1.7% Step Time Lambda 9235000 184700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24375e+03 1.18418e+04 8.08116e+00 5.59970e+01 -8.96417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41079e+04 -1.51062e+04 -1.23706e+05 3.09828e+04 -9.27233e+04 Temperature Pressure (bar) Constr. rmsd 3.03449e+02 -5.36939e+01 2.12368e-04 DD step 9239999 load imb.: force 3.9% Step Time Lambda 9240000 184800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24919e+03 1.19786e+04 1.52923e+01 5.18757e+01 -8.93407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45479e+04 -1.50900e+04 -1.23684e+05 3.08450e+04 -9.28388e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 3.98481e+01 1.98039e-04 DD step 9244999 load imb.: force 2.5% Step Time Lambda 9245000 184900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12712e+03 1.20789e+04 1.63780e+01 4.30962e+01 -8.89626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40145e+04 -1.51002e+04 -1.22812e+05 3.10760e+04 -9.17358e+04 Temperature Pressure (bar) Constr. rmsd 3.04361e+02 -1.42589e+01 2.05749e-04 DD step 9249999 load imb.: force 3.5% Step Time Lambda 9250000 185000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19585e+03 1.19624e+04 1.51414e+01 5.05098e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45217e+04 -1.50796e+04 -1.23570e+05 3.05207e+04 -9.30489e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 7.44796e+01 2.01829e-04 DD step 9254999 load imb.: force 5.1% Step Time Lambda 9255000 185100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07400e+03 1.18588e+04 3.23353e+01 5.51133e+01 -8.84691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38460e+04 -1.49885e+04 -1.22283e+05 3.07658e+04 -9.15176e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 5.29108e+01 1.98158e-04 DD step 9259999 load imb.: force 4.3% Step Time Lambda 9260000 185200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11959e+03 1.21282e+04 2.39584e+01 6.50713e+01 -8.94628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43578e+04 -1.50955e+04 -1.23579e+05 3.11196e+04 -9.24596e+04 Temperature Pressure (bar) Constr. rmsd 3.04789e+02 -6.15715e+01 1.97496e-04 DD step 9264999 load imb.: force 2.6% Step Time Lambda 9265000 185300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00450e+03 1.17696e+04 2.82842e+01 5.25262e+01 -8.94828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38587e+04 -1.48310e+04 -1.23318e+05 3.09894e+04 -9.23281e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 6.31760e+01 1.93726e-04 DD step 9269999 load imb.: force 3.9% Step Time Lambda 9270000 185400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16969e+03 1.19545e+04 1.84865e+01 5.30155e+01 -8.90317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43167e+04 -1.50761e+04 -1.23229e+05 3.06303e+04 -9.25985e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -3.45430e+01 1.90351e-04 DD step 9274999 load imb.: force 3.9% Step Time Lambda 9275000 185500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15104e+03 1.16812e+04 1.90135e+01 6.02622e+01 -8.91991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28412e+04 -1.48611e+04 -1.21990e+05 3.08191e+04 -9.11708e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 1.77903e+01 2.01021e-04 DD step 9279999 load imb.: force 2.0% Step Time Lambda 9280000 185600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06287e+03 1.18798e+04 3.39097e+01 4.42390e+01 -8.93605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39351e+04 -1.49647e+04 -1.23240e+05 3.10033e+04 -9.22362e+04 Temperature Pressure (bar) Constr. rmsd 3.03650e+02 7.92587e+01 2.00774e-04 DD step 9284999 load imb.: force 3.0% Step Time Lambda 9285000 185700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06691e+03 1.18843e+04 1.49634e+01 8.10911e+01 -8.89739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43266e+04 -1.50692e+04 -1.23322e+05 3.08596e+04 -9.24629e+04 Temperature Pressure (bar) Constr. rmsd 3.02242e+02 7.25274e+01 2.05976e-04 DD step 9289999 load imb.: force 4.8% Step Time Lambda 9290000 185800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95918e+03 1.18654e+04 3.32339e+01 4.74326e+01 -8.94439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38843e+04 -1.49790e+04 -1.23402e+05 3.05716e+04 -9.28304e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 -6.75809e+01 1.89724e-04 DD step 9294999 load imb.: force 1.7% Step Time Lambda 9295000 185900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01985e+03 1.17989e+04 1.29568e+01 4.07491e+01 -8.95077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41280e+04 -1.49348e+04 -1.23698e+05 3.11134e+04 -9.25846e+04 Temperature Pressure (bar) Constr. rmsd 3.04728e+02 4.93680e+00 2.02906e-04 DD step 9299999 load imb.: force 3.8% Step Time Lambda 9300000 186000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99977e+03 1.19480e+04 2.23417e+01 4.76676e+01 -8.91063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41990e+04 -1.51008e+04 -1.23388e+05 3.06309e+04 -9.27575e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 2.22357e+01 2.13077e-04 DD step 9304999 load imb.: force 1.6% Step Time Lambda 9305000 186100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11104e+03 1.20545e+04 2.71915e+01 4.77197e+01 -8.93899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40419e+04 -1.51115e+04 -1.23303e+05 3.04781e+04 -9.28249e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 -3.36004e+01 1.90692e-04 DD step 9309999 load imb.: force 2.5% Step Time Lambda 9310000 186200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03976e+03 1.20744e+04 1.06337e+01 6.18820e+01 -8.88518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41038e+04 -1.50440e+04 -1.22813e+05 3.00685e+04 -9.27445e+04 Temperature Pressure (bar) Constr. rmsd 2.94495e+02 4.64320e+00 1.86274e-04 DD step 9314999 load imb.: force 2.2% Step Time Lambda 9315000 186300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85557e+03 1.18378e+04 2.01101e+01 6.54734e+01 -8.92166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41942e+04 -1.49340e+04 -1.23566e+05 3.02112e+04 -9.33546e+04 Temperature Pressure (bar) Constr. rmsd 2.95892e+02 -5.84368e+00 1.98681e-04 DD step 9319999 load imb.: force 1.7% Step Time Lambda 9320000 186400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00206e+03 1.18720e+04 2.19234e+01 5.71175e+01 -8.93753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40320e+04 -1.49438e+04 -1.23398e+05 3.09738e+04 -9.24241e+04 Temperature Pressure (bar) Constr. rmsd 3.03361e+02 5.63057e+00 1.92031e-04 DD step 9324999 load imb.: force 1.8% Step Time Lambda 9325000 186500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89314e+03 1.19196e+04 2.22470e+01 6.53680e+01 -8.90156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45617e+04 -1.50782e+04 -1.23755e+05 3.09683e+04 -9.27869e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 -6.22999e+01 1.96579e-04 DD step 9329999 load imb.: force 3.0% Step Time Lambda 9330000 186600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12707e+03 1.18385e+04 1.93940e+01 6.18980e+01 -8.95569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41612e+04 -1.50510e+04 -1.23722e+05 3.11205e+04 -9.26018e+04 Temperature Pressure (bar) Constr. rmsd 3.04797e+02 2.75821e+01 2.07225e-04 DD step 9334999 load imb.: force 2.1% Step Time Lambda 9335000 186700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93869e+03 1.19013e+04 1.28755e+01 4.94925e+01 -8.93936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.50998e+04 -1.24164e+05 3.06890e+04 -9.34750e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -1.07077e+01 1.90032e-04 DD step 9339999 load imb.: force 1.4% Step Time Lambda 9340000 186800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98388e+03 1.17734e+04 9.76876e+00 5.70396e+01 -8.97993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33942e+04 -1.49711e+04 -1.23341e+05 3.07050e+04 -9.26355e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 -2.41449e+01 1.98175e-04 DD step 9344999 load imb.: force 3.1% Step Time Lambda 9345000 186900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18406e+03 1.16164e+04 2.14528e+01 6.63910e+01 -8.90783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37080e+04 -1.49350e+04 -1.22833e+05 3.03558e+04 -9.24771e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 -1.08864e+01 2.01909e-04 DD step 9349999 load imb.: force 1.8% Step Time Lambda 9350000 187000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26737e+03 1.19073e+04 2.06475e+01 6.26973e+01 -8.90673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41113e+04 -1.50697e+04 -1.22990e+05 3.06559e+04 -9.23342e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 -1.51609e+01 2.05131e-04 DD step 9354999 load imb.: force 4.2% Step Time Lambda 9355000 187100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99648e+03 1.19213e+04 2.35437e+01 6.81254e+01 -8.97562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42079e+04 -1.50771e+04 -1.24032e+05 3.12786e+04 -9.27532e+04 Temperature Pressure (bar) Constr. rmsd 3.06346e+02 -1.89979e+01 2.04905e-04 DD step 9359999 load imb.: force 1.2% Step Time Lambda 9360000 187200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17798e+03 1.17432e+04 1.71649e+01 6.01174e+01 -8.92515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37209e+04 -1.50325e+04 -1.23006e+05 3.05065e+04 -9.24998e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 6.84932e+00 1.99268e-04 DD step 9364999 load imb.: force 2.5% Step Time Lambda 9365000 187300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92464e+03 1.19210e+04 1.48273e+01 6.09213e+01 -8.88091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43493e+04 -1.50911e+04 -1.23328e+05 3.07293e+04 -9.25989e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 -6.49413e+00 1.79005e-04 DD step 9369999 load imb.: force 2.2% Step Time Lambda 9370000 187400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04213e+03 1.18395e+04 1.12180e+01 6.62219e+01 -8.94362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40579e+04 -1.50585e+04 -1.23594e+05 3.07776e+04 -9.28160e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 1.28014e+01 1.91151e-04 DD step 9374999 load imb.: force 2.5% Step Time Lambda 9375000 187500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01690e+03 1.18478e+04 1.28746e+01 6.58880e+01 -8.91160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39245e+04 -1.50742e+04 -1.23171e+05 3.07631e+04 -9.24081e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 -2.56038e+01 2.01270e-04 DD step 9379999 load imb.: force 2.1% Step Time Lambda 9380000 187600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21192e+03 1.17196e+04 1.89198e+01 4.88960e+01 -8.92317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41934e+04 -1.50087e+04 -1.23434e+05 3.11042e+04 -9.23302e+04 Temperature Pressure (bar) Constr. rmsd 3.04638e+02 4.78619e+01 2.03341e-04 DD step 9384999 load imb.: force 3.2% Step Time Lambda 9385000 187700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05205e+03 1.18947e+04 1.85266e+01 5.91740e+01 -8.95103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35699e+04 -1.49360e+04 -1.22992e+05 3.09228e+04 -9.20689e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -1.20341e+02 1.90549e-04 DD step 9389999 load imb.: force 2.0% Step Time Lambda 9390000 187800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04096e+03 1.19091e+04 2.60961e+01 5.13957e+01 -8.95826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38450e+04 -1.50403e+04 -1.23440e+05 3.10203e+04 -9.24200e+04 Temperature Pressure (bar) Constr. rmsd 3.03816e+02 -3.66269e+01 1.94428e-04 DD step 9394999 load imb.: force 2.2% Step Time Lambda 9395000 187900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97955e+03 1.17788e+04 6.81036e+00 4.95137e+01 -8.99052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33020e+04 -1.48921e+04 -1.23285e+05 3.08591e+04 -9.24256e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 2.73413e+01 1.98591e-04 DD step 9399999 load imb.: force 1.4% Step Time Lambda 9400000 188000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14182e+03 1.18696e+04 1.10960e+01 5.50709e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39590e+04 -1.49717e+04 -1.23163e+05 3.09270e+04 -9.22364e+04 Temperature Pressure (bar) Constr. rmsd 3.02903e+02 3.13837e+01 1.95471e-04 DD step 9404999 load imb.: force 2.8% Step Time Lambda 9405000 188100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03319e+03 1.18240e+04 2.65179e+01 8.45447e+01 -8.96672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38638e+04 -1.50129e+04 -1.23576e+05 3.03866e+04 -9.31890e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 -2.56579e+01 1.96746e-04 Writing checkpoint, step 9406950 at Sat Mar 7 04:49:23 2015 DD step 9409999 load imb.: force 1.8% Step Time Lambda 9410000 188200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15124e+03 1.16304e+04 1.56981e+01 6.63354e+01 -8.89905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36032e+04 -1.48261e+04 -1.22556e+05 3.07226e+04 -9.18335e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 4.67229e+01 1.90468e-04 DD step 9414999 load imb.: force 3.2% Step Time Lambda 9415000 188300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00895e+03 1.17993e+04 1.98994e+01 5.05803e+01 -8.95901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40439e+04 -1.50209e+04 -1.23776e+05 3.09243e+04 -9.28518e+04 Temperature Pressure (bar) Constr. rmsd 3.02876e+02 8.10197e+00 2.04035e-04 DD step 9419999 load imb.: force 4.2% Step Time Lambda 9420000 188400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01787e+03 1.17551e+04 2.38491e+01 7.53423e+01 -8.94830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32575e+04 -1.48646e+04 -1.22733e+05 3.07181e+04 -9.20149e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 -5.26701e+01 2.13350e-04 DD step 9424999 load imb.: force 2.8% Step Time Lambda 9425000 188500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24309e+03 1.19149e+04 2.57635e+01 6.11667e+01 -8.92087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44125e+04 -1.50056e+04 -1.23382e+05 3.04619e+04 -9.29200e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 -4.31185e+01 1.93667e-04 DD step 9429999 load imb.: force 2.1% Step Time Lambda 9430000 188600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98040e+03 1.20453e+04 2.72756e+01 6.36495e+01 -8.92928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39862e+04 -1.50429e+04 -1.23205e+05 3.05075e+04 -9.26978e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 -2.35288e+01 1.99784e-04 DD step 9434999 load imb.: force 2.5% Step Time Lambda 9435000 188700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01375e+03 1.18984e+04 1.34439e+01 4.50934e+01 -8.86691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37842e+04 -1.49468e+04 -1.22429e+05 3.06201e+04 -9.18091e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 1.23037e+01 1.83032e-04 DD step 9439999 load imb.: force 1.7% Step Time Lambda 9440000 188800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05401e+03 1.18494e+04 1.68619e+01 6.80027e+01 -8.90454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39480e+04 -1.50863e+04 -1.23091e+05 3.04847e+04 -9.26067e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 9.17208e+01 1.95669e-04 DD step 9444999 load imb.: force 3.5% Step Time Lambda 9445000 188900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01061e+03 1.18616e+04 1.20451e+01 4.95730e+01 -8.95897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38004e+04 -1.49750e+04 -1.23431e+05 3.07368e+04 -9.26946e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 -4.53227e+01 1.98429e-04 DD step 9449999 load imb.: force 2.6% Step Time Lambda 9450000 189000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08442e+03 1.20043e+04 1.19742e+01 7.81200e+01 -8.96453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34224e+04 -1.50774e+04 -1.22966e+05 3.08189e+04 -9.21474e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -2.16110e+01 1.89621e-04 DD step 9454999 load imb.: force 2.4% Step Time Lambda 9455000 189100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85136e+03 1.20416e+04 1.67540e+01 4.77070e+01 -8.92732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42540e+04 -1.49840e+04 -1.23554e+05 3.07633e+04 -9.27904e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 3.52086e+01 1.90159e-04 DD step 9459999 load imb.: force 1.4% Step Time Lambda 9460000 189200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02819e+03 1.16894e+04 3.11142e+01 6.38632e+01 -8.93845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43090e+04 -1.49753e+04 -1.23856e+05 3.10224e+04 -9.28339e+04 Temperature Pressure (bar) Constr. rmsd 3.03837e+02 7.16795e+00 2.02251e-04 DD step 9464999 load imb.: force 2.7% Step Time Lambda 9465000 189300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90880e+03 1.20791e+04 1.81835e+01 5.34999e+01 -8.93980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39284e+04 -1.50402e+04 -1.23307e+05 3.02808e+04 -9.30263e+04 Temperature Pressure (bar) Constr. rmsd 2.96574e+02 2.98040e+01 1.97493e-04 DD step 9469999 load imb.: force 1.5% Step Time Lambda 9470000 189400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00854e+03 1.20312e+04 9.43031e+00 5.95593e+01 -8.91617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43659e+04 -1.51046e+04 -1.23524e+05 3.05315e+04 -9.29920e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 3.92904e+01 2.07357e-04 DD step 9474999 load imb.: force 1.6% Step Time Lambda 9475000 189500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07474e+03 1.15433e+04 2.30785e+01 5.68987e+01 -8.95683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33396e+04 -1.49239e+04 -1.23134e+05 3.00780e+04 -9.30558e+04 Temperature Pressure (bar) Constr. rmsd 2.94587e+02 -8.60079e+01 1.90897e-04 DD step 9479999 load imb.: force 2.7% Step Time Lambda 9480000 189600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94615e+03 1.20952e+04 2.66278e+01 5.10303e+01 -8.87036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45581e+04 -1.51470e+04 -1.23290e+05 3.02979e+04 -9.29918e+04 Temperature Pressure (bar) Constr. rmsd 2.96741e+02 2.31011e+01 1.97430e-04 DD step 9484999 load imb.: force 1.8% Step Time Lambda 9485000 189700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39328e+03 1.19566e+04 8.11636e+00 6.01512e+01 -8.93775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40372e+04 -1.50378e+04 -1.23034e+05 3.10131e+04 -9.20213e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 -6.23932e+01 1.99803e-04 DD step 9489999 load imb.: force 2.9% Step Time Lambda 9490000 189800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33214e+03 1.18783e+04 2.35187e+01 5.97303e+01 -8.95736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46391e+04 -1.51611e+04 -1.24080e+05 3.04500e+04 -9.36300e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 1.65991e+02 2.06390e-04 DD step 9494999 load imb.: force 2.8% Step Time Lambda 9495000 189900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01421e+03 1.16384e+04 1.97882e+01 8.51571e+01 -8.92896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38230e+04 -1.48801e+04 -1.23235e+05 3.03713e+04 -9.28638e+04 Temperature Pressure (bar) Constr. rmsd 2.97460e+02 7.87092e+01 1.97461e-04 DD step 9499999 load imb.: force 2.7% Step Time Lambda 9500000 190000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88158e+03 1.18047e+04 1.78239e+01 5.78817e+01 -8.97662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39694e+04 -1.49302e+04 -1.23904e+05 3.10741e+04 -9.28298e+04 Temperature Pressure (bar) Constr. rmsd 3.04343e+02 1.93747e+01 2.00235e-04 DD step 9504999 load imb.: force 2.9% Step Time Lambda 9505000 190100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00680e+03 1.20726e+04 1.18649e+01 5.69808e+01 -8.91642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48163e+04 -1.50776e+04 -1.23910e+05 3.06563e+04 -9.32536e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 4.11042e+01 1.98645e-04 DD step 9509999 load imb.: force 3.2% Step Time Lambda 9510000 190200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16162e+03 1.19344e+04 1.41758e+01 5.66187e+01 -8.91665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38409e+04 -1.49846e+04 -1.22825e+05 3.06361e+04 -9.21890e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -4.95377e+01 2.04864e-04 DD step 9514999 load imb.: force 2.7% Step Time Lambda 9515000 190300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88625e+03 1.19634e+04 1.83653e+01 5.85210e+01 -8.93129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37899e+04 -1.48863e+04 -1.23062e+05 3.09232e+04 -9.21392e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 4.57996e+01 2.06121e-04 DD step 9519999 load imb.: force 2.3% Step Time Lambda 9520000 190400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29112e+03 1.18701e+04 1.70619e+01 5.51353e+01 -8.98962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39206e+04 -1.51336e+04 -1.23717e+05 3.07393e+04 -9.29777e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 -2.49481e+01 1.94170e-04 DD step 9524999 load imb.: force 2.5% Step Time Lambda 9525000 190500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18602e+03 1.18782e+04 6.42441e+00 5.14785e+01 -8.96038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35508e+04 -1.49754e+04 -1.23008e+05 3.04572e+04 -9.25508e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 -4.91243e+01 2.21422e-04 DD step 9529999 load imb.: force 4.4% Step Time Lambda 9530000 190600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14586e+03 1.17596e+04 1.11829e+01 4.18705e+01 -8.99147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40666e+04 -1.52172e+04 -1.24240e+05 3.08178e+04 -9.34222e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 1.17326e+02 2.02982e-04 DD step 9534999 load imb.: force 4.3% Step Time Lambda 9535000 190700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12715e+03 1.18836e+04 2.28213e+01 5.80027e+01 -8.93957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39574e+04 -1.50366e+04 -1.23298e+05 3.04361e+04 -9.28619e+04 Temperature Pressure (bar) Constr. rmsd 2.98095e+02 3.54247e+01 1.96157e-04 DD step 9539999 load imb.: force 1.3% Step Time Lambda 9540000 190800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99087e+03 1.17535e+04 2.36581e+01 7.97823e+01 -8.95116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33007e+04 -1.48618e+04 -1.22826e+05 3.10325e+04 -9.17938e+04 Temperature Pressure (bar) Constr. rmsd 3.03935e+02 -4.99670e+01 1.90848e-04 DD step 9544999 load imb.: force 3.5% Step Time Lambda 9545000 190900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02128e+03 1.15235e+04 1.79179e+01 5.92870e+01 -8.95560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27614e+04 -1.48368e+04 -1.22532e+05 3.04233e+04 -9.21089e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 -8.07688e+01 1.84690e-04 DD step 9549999 load imb.: force 1.5% Step Time Lambda 9550000 191000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10213e+03 1.19252e+04 1.80499e+01 4.33615e+01 -8.96490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38958e+04 -1.50573e+04 -1.23513e+05 3.06331e+04 -9.28803e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 -2.05214e+01 2.00255e-04 DD step 9554999 load imb.: force 1.5% Step Time Lambda 9555000 191100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12228e+03 1.20433e+04 1.16572e+01 6.43753e+01 -8.93644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.51748e+04 -1.24113e+05 3.08639e+04 -9.32491e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 1.92093e+01 1.92332e-04 DD step 9559999 load imb.: force 4.9% Step Time Lambda 9560000 191200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07012e+03 1.20576e+04 1.35367e+01 5.48163e+01 -8.96995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40943e+04 -1.49454e+04 -1.23543e+05 3.02074e+04 -9.33356e+04 Temperature Pressure (bar) Constr. rmsd 2.95855e+02 -4.10228e+00 1.95478e-04 DD step 9564999 load imb.: force 1.6% Step Time Lambda 9565000 191300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06931e+03 1.20562e+04 9.88325e+00 5.47243e+01 -8.95104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43351e+04 -1.49867e+04 -1.23642e+05 3.01998e+04 -9.34423e+04 Temperature Pressure (bar) Constr. rmsd 2.95780e+02 9.50356e+01 2.03668e-04 DD step 9569999 load imb.: force 2.0% Step Time Lambda 9570000 191400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03996e+03 1.19107e+04 1.58555e+01 5.63001e+01 -8.93362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39381e+04 -1.50581e+04 -1.23310e+05 3.08396e+04 -9.24700e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 2.15828e+01 1.99294e-04 DD step 9574999 load imb.: force 2.6% Step Time Lambda 9575000 191500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04294e+03 1.18459e+04 2.85108e+01 8.44681e+01 -8.88779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.48972e+04 -1.22983e+05 3.02228e+04 -9.27600e+04 Temperature Pressure (bar) Constr. rmsd 2.96005e+02 1.07410e+01 1.85218e-04 DD step 9579999 load imb.: force 2.4% Step Time Lambda 9580000 191600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18518e+03 1.19583e+04 7.55723e+00 9.60420e+01 -8.94342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42183e+04 -1.51352e+04 -1.23541e+05 3.05655e+04 -9.29750e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 1.00448e+01 2.08448e-04 DD step 9584999 load imb.: force 2.7% Step Time Lambda 9585000 191700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20299e+03 1.17917e+04 2.34266e+01 5.22079e+01 -8.95982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37659e+04 -1.49518e+04 -1.23246e+05 3.07260e+04 -9.25196e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 -1.39383e+01 1.94758e-04 DD step 9589999 load imb.: force 2.0% Step Time Lambda 9590000 191800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02455e+03 1.18764e+04 1.28203e+01 7.05477e+01 -8.99283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42036e+04 -1.50358e+04 -1.24183e+05 3.07409e+04 -9.34425e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 -6.35441e+01 2.02521e-04 DD step 9594999 load imb.: force 2.3% Step Time Lambda 9595000 191900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25477e+03 1.18080e+04 1.98362e+01 5.78955e+01 -8.99133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37856e+04 -1.51600e+04 -1.23718e+05 3.08146e+04 -9.29037e+04 Temperature Pressure (bar) Constr. rmsd 3.01801e+02 -3.13962e+01 1.96762e-04 DD step 9599999 load imb.: force 2.0% Step Time Lambda 9600000 192000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12906e+03 1.18069e+04 2.23169e+01 9.78417e+01 -8.89891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33935e+04 -1.49608e+04 -1.22287e+05 3.11421e+04 -9.11452e+04 Temperature Pressure (bar) Constr. rmsd 3.05009e+02 -9.14337e+00 2.10035e-04 DD step 9604999 load imb.: force 3.7% Step Time Lambda 9605000 192100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05879e+03 1.18428e+04 2.58373e+01 6.19032e+01 -8.94941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41467e+04 -1.50389e+04 -1.23690e+05 3.01848e+04 -9.35055e+04 Temperature Pressure (bar) Constr. rmsd 2.95634e+02 5.91536e+00 2.04289e-04 Writing checkpoint, step 9606480 at Sat Mar 7 05:04:23 2015 DD step 9609999 load imb.: force 3.8% Step Time Lambda 9610000 192200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16959e+03 1.15613e+04 3.90599e+01 6.81640e+01 -8.93200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36192e+04 -1.50585e+04 -1.23160e+05 3.06788e+04 -9.24808e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 -2.09253e+00 1.84403e-04 DD step 9614999 load imb.: force 2.3% Step Time Lambda 9615000 192300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90459e+03 1.17620e+04 3.24664e+01 5.40104e+01 -8.92632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35505e+04 -1.49275e+04 -1.22988e+05 3.07614e+04 -9.22268e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 2.18412e+01 2.01832e-04 DD step 9619999 load imb.: force 2.5% Step Time Lambda 9620000 192400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10263e+03 1.18507e+04 3.13759e+01 5.00762e+01 -9.00738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36565e+04 -1.50402e+04 -1.23736e+05 3.07008e+04 -9.30349e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 2.97710e+01 1.89100e-04 DD step 9624999 load imb.: force 2.7% Step Time Lambda 9625000 192500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99146e+03 1.20664e+04 2.20285e+01 6.49018e+01 -8.94436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39957e+04 -1.51884e+04 -1.23483e+05 3.08292e+04 -9.26538e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 -7.57117e+01 2.03997e-04 DD step 9629999 load imb.: force 2.8% Step Time Lambda 9630000 192600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07310e+03 1.19774e+04 1.00697e+01 6.89065e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43832e+04 -1.50957e+04 -1.23667e+05 3.08423e+04 -9.28248e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 4.26087e+01 1.91041e-04 DD step 9634999 load imb.: force 2.9% Step Time Lambda 9635000 192700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95404e+03 1.19531e+04 2.47832e+01 6.87956e+01 -8.89816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36338e+04 -1.50007e+04 -1.22615e+05 3.08632e+04 -9.17522e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 2.02902e+00 2.03439e-04 DD step 9639999 load imb.: force 2.6% Step Time Lambda 9640000 192800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14921e+03 1.20413e+04 2.42590e+01 5.30018e+01 -8.89224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44038e+04 -1.50812e+04 -1.23140e+05 3.04018e+04 -9.27378e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 -5.72073e+01 2.00122e-04 DD step 9644999 load imb.: force 1.3% Step Time Lambda 9645000 192900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03111e+03 1.17992e+04 2.03351e+01 4.92512e+01 -8.88624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40864e+04 -1.49519e+04 -1.23001e+05 3.07071e+04 -9.22937e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 3.65874e+01 2.00590e-04 DD step 9649999 load imb.: force 2.3% Step Time Lambda 9650000 193000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26662e+03 1.19607e+04 1.74883e+01 6.21077e+01 -8.96245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39405e+04 -1.50984e+04 -1.23356e+05 3.08378e+04 -9.25187e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 3.48654e-01 1.91685e-04 DD step 9654999 load imb.: force 3.3% Step Time Lambda 9655000 193100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86872e+03 1.18092e+04 3.02539e+01 9.25567e+01 -8.89930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31063e+04 -1.48289e+04 -1.22127e+05 3.09966e+04 -9.11308e+04 Temperature Pressure (bar) Constr. rmsd 3.03584e+02 -7.00467e+01 2.12098e-04 DD step 9659999 load imb.: force 2.1% Step Time Lambda 9660000 193200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08053e+03 1.20255e+04 3.23759e+01 5.80248e+01 -8.84130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49154e+04 -1.51310e+04 -1.23263e+05 3.06428e+04 -9.26201e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 7.17531e+01 1.98476e-04 DD step 9664999 load imb.: force 2.3% Step Time Lambda 9665000 193300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93656e+03 1.18041e+04 1.58488e+01 6.45075e+01 -8.95607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45404e+04 -1.49555e+04 -1.24236e+05 3.08967e+04 -9.33390e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 6.34586e+01 2.01709e-04 DD step 9669999 load imb.: force 2.3% Step Time Lambda 9670000 193400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83073e+03 1.18930e+04 1.46913e+01 4.18178e+01 -8.87358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39352e+04 -1.49148e+04 -1.22805e+05 3.05483e+04 -9.22571e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 5.88029e+01 2.04236e-04 DD step 9674999 load imb.: force 1.2% Step Time Lambda 9675000 193500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96154e+03 1.19253e+04 2.23010e+01 8.00038e+01 -8.92157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45193e+04 -1.50477e+04 -1.23793e+05 3.07252e+04 -9.30683e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 1.71034e+01 2.03777e-04 DD step 9679999 load imb.: force 2.8% Step Time Lambda 9680000 193600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01123e+03 1.18278e+04 2.65050e+01 6.10212e+01 -8.94293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42272e+04 -1.49514e+04 -1.23681e+05 3.08084e+04 -9.28729e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 -4.65983e+01 1.94650e-04 DD step 9684999 load imb.: force 2.2% Step Time Lambda 9685000 193700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28300e+03 1.21661e+04 1.99924e+01 6.70593e+01 -8.95984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45874e+04 -1.53058e+04 -1.23955e+05 3.07284e+04 -9.32270e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 5.29593e+01 2.17700e-04 DD step 9689999 load imb.: force 1.2% Step Time Lambda 9690000 193800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13009e+03 1.16832e+04 1.50322e+01 7.54150e+01 -8.88254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36119e+04 -1.49035e+04 -1.22437e+05 3.06966e+04 -9.17405e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 -6.97705e+00 1.98249e-04 DD step 9694999 load imb.: force 3.3% Step Time Lambda 9695000 193900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92304e+03 1.20234e+04 1.24851e+01 5.52119e+01 -8.95722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44079e+04 -1.50749e+04 -1.24041e+05 3.06191e+04 -9.34218e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 2.72489e+01 1.84655e-04 DD step 9699999 load imb.: force 3.3% Step Time Lambda 9700000 194000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88533e+03 1.17698e+04 2.09526e+01 5.49980e+01 -8.91375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30253e+04 -1.48774e+04 -1.22309e+05 3.01500e+04 -9.21591e+04 Temperature Pressure (bar) Constr. rmsd 2.95293e+02 -1.46644e+01 1.83622e-04 DD step 9704999 load imb.: force 1.8% Step Time Lambda 9705000 194100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02425e+03 1.19808e+04 1.11791e+01 6.37381e+01 -8.94303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40422e+04 -1.49944e+04 -1.23387e+05 3.08330e+04 -9.25540e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 -4.49018e+01 1.92612e-04 DD step 9709999 load imb.: force 2.2% Step Time Lambda 9710000 194200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09168e+03 1.19609e+04 1.64224e+01 1.04133e+02 -8.91314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42320e+04 -1.50483e+04 -1.23239e+05 3.11634e+04 -9.20752e+04 Temperature Pressure (bar) Constr. rmsd 3.05217e+02 1.10654e+02 2.12148e-04 DD step 9714999 load imb.: force 5.6% Step Time Lambda 9715000 194300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87105e+03 1.17592e+04 1.15715e+01 6.97927e+01 -8.94784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36258e+04 -1.49096e+04 -1.23302e+05 3.04470e+04 -9.28551e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 3.73543e+01 1.95967e-04 DD step 9719999 load imb.: force 3.3% Step Time Lambda 9720000 194400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92826e+03 1.19666e+04 1.63277e+01 6.64368e+01 -8.88127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37676e+04 -1.50186e+04 -1.22621e+05 3.09662e+04 -9.16551e+04 Temperature Pressure (bar) Constr. rmsd 3.03286e+02 -3.13271e+01 1.93260e-04 DD step 9724999 load imb.: force 2.8% Step Time Lambda 9725000 194500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95149e+03 1.18617e+04 1.50049e+01 5.14790e+01 -8.95022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39293e+04 -1.49433e+04 -1.23495e+05 3.07943e+04 -9.27007e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 2.58090e+01 1.98393e-04 DD step 9729999 load imb.: force 1.6% Step Time Lambda 9730000 194600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95231e+03 1.19923e+04 1.25269e+01 7.24443e+01 -8.87563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40621e+04 -1.51623e+04 -1.22951e+05 3.09619e+04 -9.19892e+04 Temperature Pressure (bar) Constr. rmsd 3.03245e+02 -3.22030e+00 1.95126e-04 DD step 9734999 load imb.: force 1.3% Step Time Lambda 9735000 194700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84116e+03 1.20322e+04 9.42205e+00 4.09677e+01 -8.90839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50078e+04 -1.49758e+04 -1.24144e+05 3.02462e+04 -9.38976e+04 Temperature Pressure (bar) Constr. rmsd 2.96234e+02 8.70825e+01 1.97135e-04 DD step 9739999 load imb.: force 3.2% Step Time Lambda 9740000 194800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.19150e+04 2.18136e+01 5.82708e+01 -8.97548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36798e+04 -1.49641e+04 -1.23352e+05 3.02295e+04 -9.31226e+04 Temperature Pressure (bar) Constr. rmsd 2.96071e+02 -1.03598e+01 1.86974e-04 DD step 9744999 load imb.: force 2.4% Step Time Lambda 9745000 194900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89894e+03 1.20268e+04 3.02896e+01 5.56251e+01 -8.95184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37955e+04 -1.51372e+04 -1.23440e+05 3.07016e+04 -9.27379e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 -1.02419e+02 1.91048e-04 DD step 9749999 load imb.: force 3.5% Step Time Lambda 9750000 195000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91488e+03 1.18766e+04 1.08644e+01 4.80149e+01 -8.90249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41788e+04 -1.50400e+04 -1.23393e+05 3.06298e+04 -9.27635e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 1.83715e+01 1.98243e-04 DD step 9754999 load imb.: force 2.8% Step Time Lambda 9755000 195100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06008e+03 1.20113e+04 1.61341e+01 4.28951e+01 -8.96560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40083e+04 -1.50811e+04 -1.23615e+05 3.07781e+04 -9.28369e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 -2.42903e+01 1.83960e-04 DD step 9759999 load imb.: force 2.9% Step Time Lambda 9760000 195200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97723e+03 1.19151e+04 1.49571e+01 6.55998e+01 -8.95631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40756e+04 -1.49914e+04 -1.23657e+05 3.04942e+04 -9.31630e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 4.66442e+01 1.94149e-04 DD step 9764999 load imb.: force 4.4% Step Time Lambda 9765000 195300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93215e+03 1.20037e+04 1.46624e+01 4.96151e+01 -8.95632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42888e+04 -1.49998e+04 -1.23852e+05 3.05843e+04 -9.32674e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 -4.18075e+01 1.90429e-04 DD step 9769999 load imb.: force 3.8% Step Time Lambda 9770000 195400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98533e+03 1.20212e+04 1.18066e+01 6.11125e+01 -8.86582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41570e+04 -1.51152e+04 -1.22851e+05 3.09269e+04 -9.19241e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 2.44961e+01 2.03561e-04 DD step 9774999 load imb.: force 3.3% Step Time Lambda 9775000 195500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19469e+03 1.21685e+04 1.69847e+01 7.34666e+01 -8.95307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38705e+04 -1.53019e+04 -1.23249e+05 3.11482e+04 -9.21012e+04 Temperature Pressure (bar) Constr. rmsd 3.05069e+02 2.22734e+00 1.96642e-04 DD step 9779999 load imb.: force 4.6% Step Time Lambda 9780000 195600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19703e+03 1.20073e+04 2.40593e+01 6.93597e+01 -8.97522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.51921e+04 -1.23958e+05 3.02143e+04 -9.37441e+04 Temperature Pressure (bar) Constr. rmsd 2.95923e+02 -7.44956e+01 1.86769e-04 DD step 9784999 load imb.: force 2.8% Step Time Lambda 9785000 195700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.15581e+04 1.95525e+01 4.24475e+01 -8.89766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.49395e+04 -1.23101e+05 3.01520e+04 -9.29491e+04 Temperature Pressure (bar) Constr. rmsd 2.95312e+02 1.43437e+02 1.90871e-04 DD step 9789999 load imb.: force 5.1% Step Time Lambda 9790000 195800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05691e+03 1.16914e+04 2.23966e+01 7.11479e+01 -8.94543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36680e+04 -1.49476e+04 -1.23228e+05 3.10686e+04 -9.21595e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 -5.04688e+01 1.94544e-04 DD step 9794999 load imb.: force 2.7% Step Time Lambda 9795000 195900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12876e+03 1.18815e+04 1.98248e+01 5.27174e+01 -8.87915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37706e+04 -1.50840e+04 -1.22563e+05 3.08278e+04 -9.17354e+04 Temperature Pressure (bar) Constr. rmsd 3.01931e+02 -6.84611e+01 1.95403e-04 DD step 9799999 load imb.: force 2.4% Step Time Lambda 9800000 196000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11066e+03 1.19357e+04 1.80427e+01 6.24334e+01 -8.94800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42570e+04 -1.51299e+04 -1.23740e+05 3.05478e+04 -9.31923e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 -3.96290e+01 1.86206e-04 DD step 9804999 load imb.: force 1.4% Step Time Lambda 9805000 196100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10486e+03 1.16814e+04 1.40396e+01 5.01796e+01 -8.91466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35159e+04 -1.49014e+04 -1.22713e+05 3.07175e+04 -9.19959e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -6.41375e+00 1.93345e-04 Writing checkpoint, step 9806015 at Sat Mar 7 05:19:23 2015 DD step 9809999 load imb.: force 2.9% Step Time Lambda 9810000 196200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30253e+03 1.17453e+04 1.81630e+01 6.24032e+01 -8.96884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38455e+04 -1.51636e+04 -1.23569e+05 3.05675e+04 -9.30016e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 -1.06500e+01 1.95595e-04 DD step 9814999 load imb.: force 2.6% Step Time Lambda 9815000 196300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07779e+03 1.19241e+04 3.06886e+01 7.42130e+01 -8.96121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43770e+04 -1.51221e+04 -1.24005e+05 2.98000e+04 -9.42045e+04 Temperature Pressure (bar) Constr. rmsd 2.91865e+02 3.39096e+01 1.89782e-04 DD step 9819999 load imb.: force 2.6% Step Time Lambda 9820000 196400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99625e+03 1.18766e+04 1.49421e+01 5.77488e+01 -8.91032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43270e+04 -1.49052e+04 -1.23390e+05 3.05180e+04 -9.28719e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 4.24792e+01 1.97931e-04 DD step 9824999 load imb.: force 3.3% Step Time Lambda 9825000 196500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13629e+03 1.19822e+04 2.85121e+01 7.08745e+01 -8.89423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46024e+04 -1.51185e+04 -1.23445e+05 3.05495e+04 -9.28959e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 -2.51841e+01 1.95418e-04 DD step 9829999 load imb.: force 1.9% Step Time Lambda 9830000 196600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07874e+03 1.17634e+04 1.08170e+01 7.10878e+01 -9.01281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34392e+04 -1.50071e+04 -1.23650e+05 3.09667e+04 -9.26838e+04 Temperature Pressure (bar) Constr. rmsd 3.03291e+02 7.24801e+01 2.03864e-04 DD step 9834999 load imb.: force 2.6% Step Time Lambda 9835000 196700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25361e+03 1.19787e+04 2.37982e+01 5.87167e+01 -8.93670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.51748e+04 -1.23589e+05 3.05874e+04 -9.30012e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -8.06225e+00 2.06800e-04 DD step 9839999 load imb.: force 3.2% Step Time Lambda 9840000 196800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94756e+03 1.18907e+04 1.25309e+01 6.59660e+01 -8.93703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33792e+04 -1.50531e+04 -1.22886e+05 3.02427e+04 -9.26431e+04 Temperature Pressure (bar) Constr. rmsd 2.96201e+02 3.39544e+00 1.99684e-04 DD step 9844999 load imb.: force 2.2% Step Time Lambda 9845000 196900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95705e+03 1.20500e+04 1.88207e+01 6.72017e+01 -8.96169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40031e+04 -1.50576e+04 -1.23585e+05 3.08354e+04 -9.27491e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 4.31732e+01 1.99183e-04 DD step 9849999 load imb.: force 3.0% Step Time Lambda 9850000 197000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96994e+03 1.16894e+04 2.58201e+01 6.33773e+01 -8.88107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39746e+04 -1.48670e+04 -1.22904e+05 3.03064e+04 -9.25974e+04 Temperature Pressure (bar) Constr. rmsd 2.96824e+02 1.49567e+01 1.97366e-04 DD step 9854999 load imb.: force 1.9% Step Time Lambda 9855000 197100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97727e+03 1.19780e+04 1.77701e+01 6.20202e+01 -8.95458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40190e+04 -1.51008e+04 -1.23630e+05 3.08091e+04 -9.28213e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -8.33799e+01 1.92435e-04 DD step 9859999 load imb.: force 2.2% Step Time Lambda 9860000 197200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00860e+03 1.18846e+04 1.72896e+01 6.64549e+01 -8.96730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40575e+04 -1.50210e+04 -1.23775e+05 3.08172e+04 -9.29573e+04 Temperature Pressure (bar) Constr. rmsd 3.01827e+02 7.29021e+01 1.97737e-04 DD step 9864999 load imb.: force 3.6% Step Time Lambda 9865000 197300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12681e+03 1.19678e+04 3.49727e+01 5.55615e+01 -8.88913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39020e+04 -1.51832e+04 -1.22791e+05 3.07741e+04 -9.20173e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 3.34964e+01 2.02844e-04 DD step 9869999 load imb.: force 2.2% Step Time Lambda 9870000 197400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04611e+03 1.20576e+04 8.35327e+00 7.09038e+01 -8.90381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42263e+04 -1.49862e+04 -1.23068e+05 3.08395e+04 -9.22282e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 2.12643e+01 2.01842e-04 DD step 9874999 load imb.: force 1.8% Step Time Lambda 9875000 197500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94008e+03 1.18677e+04 1.44278e+01 6.94771e+01 -8.95364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31708e+04 -1.49303e+04 -1.22746e+05 3.07601e+04 -9.19858e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 -3.70980e+01 1.98097e-04 DD step 9879999 load imb.: force 2.4% Step Time Lambda 9880000 197600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01695e+03 1.18339e+04 2.40669e+01 6.01592e+01 -8.97475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34243e+04 -1.49308e+04 -1.23168e+05 3.06406e+04 -9.25269e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 -1.61066e+01 2.00806e-04 DD step 9884999 load imb.: force 2.6% Step Time Lambda 9885000 197700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84730e+03 1.20298e+04 2.33543e+01 4.46089e+01 -8.90678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44654e+04 -1.50785e+04 -1.23667e+05 3.04411e+04 -9.32256e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 -2.42629e+01 2.07614e-04 DD step 9889999 load imb.: force 3.5% Step Time Lambda 9890000 197800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80647e+03 1.17313e+04 2.05482e+01 6.49781e+01 -8.87785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34685e+04 -1.48993e+04 -1.22523e+05 3.03333e+04 -9.21897e+04 Temperature Pressure (bar) Constr. rmsd 2.97088e+02 -3.95299e+01 1.89484e-04 DD step 9894999 load imb.: force 2.9% Step Time Lambda 9895000 197900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95121e+03 1.18925e+04 2.87285e+01 5.81687e+01 -8.94092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36906e+04 -1.48633e+04 -1.23032e+05 3.07547e+04 -9.22778e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 -1.23596e+01 2.00310e-04 DD step 9899999 load imb.: force 1.8% Step Time Lambda 9900000 198000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00441e+03 1.18127e+04 2.94095e+01 7.61741e+01 -8.86554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46281e+04 -1.50502e+04 -1.23411e+05 3.07469e+04 -9.26640e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 -2.86426e+01 1.92295e-04 DD step 9904999 load imb.: force 4.1% Step Time Lambda 9905000 198100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10253e+03 1.18570e+04 1.29148e+01 5.39026e+01 -8.93971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43833e+04 -1.51394e+04 -1.23893e+05 3.12121e+04 -9.26814e+04 Temperature Pressure (bar) Constr. rmsd 3.05695e+02 1.18527e+02 1.94160e-04 DD step 9909999 load imb.: force 4.3% Step Time Lambda 9910000 198200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96659e+03 1.19110e+04 3.07157e+01 7.49691e+01 -8.85083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37741e+04 -1.49736e+04 -1.22273e+05 3.06495e+04 -9.16232e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 -3.77068e+01 1.84503e-04 DD step 9914999 load imb.: force 2.7% Step Time Lambda 9915000 198300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20595e+03 1.20426e+04 9.43099e+00 6.23887e+01 -8.90951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44416e+04 -1.51482e+04 -1.23365e+05 3.05395e+04 -9.28251e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 -5.62334e+01 2.04332e-04 DD step 9919999 load imb.: force 2.7% Step Time Lambda 9920000 198400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16582e+03 1.19321e+04 2.14829e+01 5.86858e+01 -8.87472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48306e+04 -1.50665e+04 -1.23466e+05 3.05772e+04 -9.28891e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 6.12583e+01 1.91382e-04 DD step 9924999 load imb.: force 2.2% Step Time Lambda 9925000 198500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96016e+03 1.17766e+04 1.27476e+01 5.74153e+01 -8.89262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39105e+04 -1.50233e+04 -1.23053e+05 3.03512e+04 -9.27018e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 1.63864e+01 1.81436e-04 DD step 9929999 load imb.: force 1.8% Step Time Lambda 9930000 198600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05158e+03 1.19074e+04 2.41375e+01 5.86069e+01 -8.88520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37159e+04 -1.50636e+04 -1.22590e+05 3.07663e+04 -9.18234e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 -5.47484e+01 1.94457e-04 DD step 9934999 load imb.: force 4.1% Step Time Lambda 9935000 198700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22296e+03 1.21018e+04 1.11033e+01 5.14246e+01 -8.91699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47245e+04 -1.51651e+04 -1.23672e+05 3.09033e+04 -9.27689e+04 Temperature Pressure (bar) Constr. rmsd 3.02670e+02 1.65119e+01 1.91979e-04 DD step 9939999 load imb.: force 2.0% Step Time Lambda 9940000 198800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10093e+03 1.18710e+04 1.15711e+01 4.64413e+01 -8.85079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49914e+04 -1.50613e+04 -1.23531e+05 3.04492e+04 -9.30814e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 8.76400e+01 1.97614e-04 DD step 9944999 load imb.: force 1.7% Step Time Lambda 9945000 198900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07389e+03 1.21056e+04 1.20609e+01 3.88970e+01 -8.90507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48472e+04 -1.52213e+04 -1.23889e+05 3.08421e+04 -9.30466e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 1.93327e+01 2.18318e-04 DD step 9949999 load imb.: force 2.5% Step Time Lambda 9950000 199000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96133e+03 1.21211e+04 8.15065e+00 6.93083e+01 -8.90483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40814e+04 -1.51114e+04 -1.23081e+05 3.08437e+04 -9.22375e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 9.58858e+00 2.02295e-04 DD step 9954999 load imb.: force 2.2% Step Time Lambda 9955000 199100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04531e+03 1.20809e+04 1.20483e+01 6.68326e+01 -8.92558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43827e+04 -1.50949e+04 -1.23528e+05 3.02699e+04 -9.32584e+04 Temperature Pressure (bar) Constr. rmsd 2.96467e+02 6.74170e+01 2.06653e-04 DD step 9959999 load imb.: force 3.8% Step Time Lambda 9960000 199200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12405e+03 1.15690e+04 2.39355e+01 6.60374e+01 -8.90645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37093e+04 -1.48315e+04 -1.22822e+05 3.08796e+04 -9.19426e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 -7.18558e+01 1.96516e-04 DD step 9964999 load imb.: force 4.9% Step Time Lambda 9965000 199300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94982e+03 1.17561e+04 1.00427e+01 5.61006e+01 -8.94565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37672e+04 -1.50286e+04 -1.23480e+05 3.06610e+04 -9.28192e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 5.50840e+01 1.96294e-04 DD step 9969999 load imb.: force 1.2% Step Time Lambda 9970000 199400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16572e+03 1.16556e+04 1.45789e+01 6.59347e+01 -8.94359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33668e+04 -1.48877e+04 -1.22789e+05 3.05385e+04 -9.22500e+04 Temperature Pressure (bar) Constr. rmsd 2.99098e+02 7.36329e+01 1.95464e-04 DD step 9974999 load imb.: force 4.4% Step Time Lambda 9975000 199500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97117e+03 1.19237e+04 2.35366e+01 4.69100e+01 -8.93662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36710e+04 -1.50719e+04 -1.23144e+05 3.05128e+04 -9.26311e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 1.54420e+01 1.97136e-04 DD step 9979999 load imb.: force 2.3% Step Time Lambda 9980000 199600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06068e+03 1.17766e+04 8.86408e+00 6.80176e+01 -8.90338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40960e+04 -1.50626e+04 -1.23278e+05 3.11530e+04 -9.21251e+04 Temperature Pressure (bar) Constr. rmsd 3.05116e+02 -3.59811e+01 2.01717e-04 DD step 9984999 load imb.: force 2.1% Step Time Lambda 9985000 199700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94160e+03 1.16522e+04 1.39160e+01 6.19227e+01 -8.95651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37969e+04 -1.47179e+04 -1.23410e+05 3.07600e+04 -9.26503e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 4.92047e+01 1.95301e-04 DD step 9989999 load imb.: force 3.2% Step Time Lambda 9990000 199800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86684e+03 1.18207e+04 9.43829e+00 2.73082e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40647e+04 -1.50063e+04 -1.23657e+05 3.10071e+04 -9.26500e+04 Temperature Pressure (bar) Constr. rmsd 3.03687e+02 -5.13032e+01 1.91554e-04 DD step 9994999 load imb.: force 2.5% Step Time Lambda 9995000 199900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11426e+03 1.18896e+04 1.87299e+01 5.08524e+01 -8.91484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41294e+04 -1.51732e+04 -1.23378e+05 3.07554e+04 -9.26222e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -4.50055e+01 1.94709e-04 DD step 9999999 load imb.: force 2.1% Step Time Lambda 10000000 200000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27599e+03 1.19164e+04 3.75090e+01 6.53939e+01 -8.92655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41259e+04 -1.50346e+04 -1.23131e+05 3.08690e+04 -9.22616e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 7.91775e+01 1.93327e-04 DD step 10004999 load imb.: force 3.3% Step Time Lambda 10005000 200100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17817e+03 1.17875e+04 3.09605e+01 5.20724e+01 -9.01635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35404e+04 -1.50691e+04 -1.23724e+05 3.05103e+04 -9.32140e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 -1.23620e+02 1.83760e-04 Writing checkpoint, step 10005450 at Sat Mar 7 05:34:23 2015 DD step 10009999 load imb.: force 2.6% Step Time Lambda 10010000 200200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12036e+03 1.18959e+04 1.45601e+01 8.24743e+01 -8.96394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35939e+04 -1.49947e+04 -1.23115e+05 3.08762e+04 -9.22385e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 -4.35094e+01 1.88715e-04 DD step 10014999 load imb.: force 1.7% Step Time Lambda 10015000 200300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03190e+03 1.19699e+04 2.38850e+01 5.91579e+01 -8.88411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.51435e+04 -1.22912e+05 3.04704e+04 -9.24420e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 -1.50932e+01 1.93728e-04 DD step 10019999 load imb.: force 3.1% Step Time Lambda 10020000 200400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07571e+03 1.19169e+04 1.30077e+01 5.50779e+01 -8.88263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39710e+04 -1.49827e+04 -1.22719e+05 3.08721e+04 -9.18472e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 -6.72735e+01 1.85586e-04 DD step 10024999 load imb.: force 2.2% Step Time Lambda 10025000 200500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19845e+03 1.18974e+04 1.69780e+01 6.12407e+01 -8.88394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33878e+04 -1.49378e+04 -1.21991e+05 3.07257e+04 -9.12653e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 7.88663e+00 1.85959e-04 DD step 10029999 load imb.: force 2.8% Step Time Lambda 10030000 200600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85797e+03 1.18955e+04 9.45970e+00 8.02380e+01 -8.97653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37645e+04 -1.49088e+04 -1.23596e+05 3.07568e+04 -9.28387e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 -3.44956e+00 2.00281e-04 DD step 10034999 load imb.: force 6.4% Step Time Lambda 10035000 200700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13989e+03 1.18643e+04 1.51102e+01 6.22508e+01 -8.94136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35709e+04 -1.50478e+04 -1.22951e+05 3.02304e+04 -9.27202e+04 Temperature Pressure (bar) Constr. rmsd 2.96080e+02 -8.29495e+01 1.96059e-04 DD step 10039999 load imb.: force 3.8% Step Time Lambda 10040000 200800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03776e+03 1.19789e+04 1.08755e+01 6.48767e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45851e+04 -1.51402e+04 -1.23775e+05 3.06921e+04 -9.30825e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 3.95566e+01 1.96461e-04 DD step 10044999 load imb.: force 1.6% Step Time Lambda 10045000 200900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07127e+03 1.18063e+04 1.84266e+01 5.11989e+01 -8.89766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40915e+04 -1.50145e+04 -1.23135e+05 3.09395e+04 -9.21960e+04 Temperature Pressure (bar) Constr. rmsd 3.03025e+02 -5.31109e+00 1.96731e-04 DD step 10049999 load imb.: force 2.3% Step Time Lambda 10050000 201000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97124e+03 1.17893e+04 2.48021e+01 8.41777e+01 -8.89279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33075e+04 -1.50264e+04 -1.22392e+05 3.07327e+04 -9.16596e+04 Temperature Pressure (bar) Constr. rmsd 3.01000e+02 1.77175e+01 1.99977e-04 DD step 10054999 load imb.: force 2.2% Step Time Lambda 10055000 201100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87769e+03 1.18923e+04 1.12301e+01 4.76314e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39652e+04 -1.50474e+04 -1.23326e+05 3.03883e+04 -9.29376e+04 Temperature Pressure (bar) Constr. rmsd 2.97627e+02 6.24852e+00 1.96726e-04 DD step 10059999 load imb.: force 3.1% Step Time Lambda 10060000 201200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99351e+03 1.20718e+04 4.32477e+00 4.59964e+01 -8.93491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42814e+04 -1.51749e+04 -1.23690e+05 3.07999e+04 -9.28898e+04 Temperature Pressure (bar) Constr. rmsd 3.01658e+02 -4.16895e+01 1.95048e-04 DD step 10064999 load imb.: force 2.1% Step Time Lambda 10065000 201300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93012e+03 1.21425e+04 1.31194e+01 5.05292e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41806e+04 -1.50944e+04 -1.23521e+05 3.09538e+04 -9.25668e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 -8.68473e+01 2.07407e-04 DD step 10069999 load imb.: force 2.1% Step Time Lambda 10070000 201400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04044e+03 1.18299e+04 2.56488e+01 8.35481e+01 -9.00538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34682e+04 -1.49045e+04 -1.23447e+05 3.07176e+04 -9.27294e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -1.54768e+01 2.04506e-04 DD step 10074999 load imb.: force 2.0% Step Time Lambda 10075000 201500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95705e+03 1.19080e+04 1.57927e+01 6.13115e+01 -8.91467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42019e+04 -1.51360e+04 -1.23542e+05 3.06807e+04 -9.28617e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 6.06224e+01 1.98242e-04 DD step 10079999 load imb.: force 2.6% Step Time Lambda 10080000 201600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15698e+03 1.19292e+04 2.79103e+01 5.80808e+01 -8.94885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37412e+04 -1.49874e+04 -1.23045e+05 3.08257e+04 -9.22193e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 -6.52043e+01 2.05571e-04 DD step 10084999 load imb.: force 2.6% Step Time Lambda 10085000 201700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19191e+03 1.17971e+04 2.64713e+01 5.85514e+01 -8.94218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38888e+04 -1.48863e+04 -1.23123e+05 3.09495e+04 -9.21734e+04 Temperature Pressure (bar) Constr. rmsd 3.03123e+02 2.73334e+01 2.06341e-04 DD step 10089999 load imb.: force 2.2% Step Time Lambda 10090000 201800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09580e+03 1.19582e+04 2.72738e+01 6.11261e+01 -8.94604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45749e+04 -1.52189e+04 -1.24112e+05 3.01532e+04 -9.39586e+04 Temperature Pressure (bar) Constr. rmsd 2.95324e+02 -1.13691e+01 1.92561e-04 DD step 10094999 load imb.: force 2.3% Step Time Lambda 10095000 201900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07633e+03 1.18926e+04 2.52524e+01 6.49305e+01 -8.99652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35262e+04 -1.50172e+04 -1.23450e+05 3.06166e+04 -9.28329e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 -6.31023e+01 1.98130e-04 DD step 10099999 load imb.: force 2.1% Step Time Lambda 10100000 202000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95116e+03 1.18454e+04 2.99750e+01 6.67918e+01 -8.95022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33236e+04 -1.49342e+04 -1.22867e+05 3.02831e+04 -9.25835e+04 Temperature Pressure (bar) Constr. rmsd 2.96596e+02 -1.84485e+01 1.92020e-04 DD step 10104999 load imb.: force 1.3% Step Time Lambda 10105000 202100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10046e+03 1.19994e+04 1.71355e+01 4.61467e+01 -8.93564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39121e+04 -1.51601e+04 -1.23265e+05 3.06618e+04 -9.26035e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 3.31714e+01 1.92381e-04 DD step 10109999 load imb.: force 1.9% Step Time Lambda 10110000 202200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06063e+03 1.18176e+04 2.55116e+01 5.97671e+01 -8.92445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38354e+04 -1.49528e+04 -1.23069e+05 3.06717e+04 -9.23974e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 -2.09620e+01 2.08653e-04 DD step 10114999 load imb.: force 2.8% Step Time Lambda 10115000 202300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03810e+03 1.17433e+04 2.85571e+01 6.74174e+01 -8.91107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34338e+04 -1.50099e+04 -1.22677e+05 3.06064e+04 -9.20706e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 -7.00273e+01 1.94330e-04 DD step 10119999 load imb.: force 3.2% Step Time Lambda 10120000 202400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85989e+03 1.18089e+04 2.27550e+01 6.28304e+01 -8.94984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36986e+04 -1.48943e+04 -1.23337e+05 3.07193e+04 -9.26175e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 -3.98179e+01 1.93906e-04 DD step 10124999 load imb.: force 3.1% Step Time Lambda 10125000 202500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03525e+03 1.17976e+04 7.38826e+00 6.30678e+01 -8.88763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43329e+04 -1.51258e+04 -1.23432e+05 3.08977e+04 -9.25339e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 -6.10612e+01 1.98684e-04 DD step 10129999 load imb.: force 2.9% Step Time Lambda 10130000 202600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90666e+03 1.20844e+04 2.19059e+01 5.17303e+01 -8.96601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42288e+04 -1.51022e+04 -1.23926e+05 3.08541e+04 -9.30723e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 -2.41232e+00 1.92926e-04 DD step 10134999 load imb.: force 2.6% Step Time Lambda 10135000 202700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04330e+03 1.16470e+04 1.74862e+01 7.17868e+01 -8.95733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34180e+04 -1.49940e+04 -1.23206e+05 3.02801e+04 -9.29256e+04 Temperature Pressure (bar) Constr. rmsd 2.96567e+02 -4.34523e+01 2.04827e-04 DD step 10139999 load imb.: force 3.7% Step Time Lambda 10140000 202800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97704e+03 1.20515e+04 2.19664e+01 6.78651e+01 -8.91326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46914e+04 -1.51661e+04 -1.23872e+05 3.06243e+04 -9.32475e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 -5.16391e+01 1.96245e-04 DD step 10144999 load imb.: force 2.2% Step Time Lambda 10145000 202900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21659e+03 1.16536e+04 1.15674e+01 6.15504e+01 -8.93398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36742e+04 -1.49574e+04 -1.23028e+05 3.05202e+04 -9.25078e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -9.56694e+01 1.89979e-04 DD step 10149999 load imb.: force 2.4% Step Time Lambda 10150000 203000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15971e+03 1.20086e+04 1.44499e+01 6.01606e+01 -8.95724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38102e+04 -1.50767e+04 -1.23216e+05 3.03169e+04 -9.28995e+04 Temperature Pressure (bar) Constr. rmsd 2.96927e+02 2.29227e+01 1.94742e-04 DD step 10154999 load imb.: force 1.5% Step Time Lambda 10155000 203100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80691e+03 1.19117e+04 1.74637e+01 6.42650e+01 -8.91570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41331e+04 -1.48909e+04 -1.23381e+05 3.10483e+04 -9.23323e+04 Temperature Pressure (bar) Constr. rmsd 3.04091e+02 -2.46519e+01 2.00036e-04 DD step 10159999 load imb.: force 2.8% Step Time Lambda 10160000 203200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86892e+03 1.19122e+04 2.12914e+01 6.74988e+01 -8.99288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36281e+04 -1.50876e+04 -1.23775e+05 3.05855e+04 -9.31892e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 -1.81697e+01 1.97431e-04 DD step 10164999 load imb.: force 2.4% Step Time Lambda 10165000 203300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06723e+03 1.19920e+04 1.21263e+01 5.06245e+01 -8.94100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35406e+04 -1.50003e+04 -1.22829e+05 3.09473e+04 -9.18817e+04 Temperature Pressure (bar) Constr. rmsd 3.03101e+02 3.77311e+01 1.97267e-04 DD step 10169999 load imb.: force 2.8% Step Time Lambda 10170000 203400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98284e+03 1.18292e+04 1.77635e+01 4.04523e+01 -8.91110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37657e+04 -1.49274e+04 -1.22934e+05 3.03868e+04 -9.25470e+04 Temperature Pressure (bar) Constr. rmsd 2.97612e+02 3.00348e+01 2.03745e-04 DD step 10174999 load imb.: force 4.5% Step Time Lambda 10175000 203500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13333e+03 1.18708e+04 2.90834e+01 6.22827e+01 -8.95656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37598e+04 -1.50080e+04 -1.23238e+05 3.05005e+04 -9.27374e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 -3.36065e+01 1.90508e-04 DD step 10179999 load imb.: force 3.0% Step Time Lambda 10180000 203600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99963e+03 1.19784e+04 2.03511e+01 7.78784e+01 -8.95904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44285e+04 -1.50723e+04 -1.24015e+05 3.12086e+04 -9.28064e+04 Temperature Pressure (bar) Constr. rmsd 3.05660e+02 -3.92149e+01 1.98388e-04 DD step 10184999 load imb.: force 3.6% Step Time Lambda 10185000 203700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96242e+03 1.17194e+04 1.13816e+01 6.53473e+01 -8.92645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33183e+04 -1.49676e+04 -1.22792e+05 3.07377e+04 -9.20541e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 -2.15792e+01 2.01466e-04 DD step 10189999 load imb.: force 4.4% Step Time Lambda 10190000 203800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14967e+03 1.20815e+04 1.60047e+01 3.40009e+01 -8.91575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45508e+04 -1.51489e+04 -1.23576e+05 3.08019e+04 -9.27741e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 6.95941e+01 2.03692e-04 DD step 10194999 load imb.: force 1.7% Step Time Lambda 10195000 203900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19007e+03 1.19102e+04 1.20529e+01 7.12432e+01 -8.88839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43640e+04 -1.51617e+04 -1.23226e+05 3.05338e+04 -9.26923e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -3.38320e+01 1.89089e-04 DD step 10199999 load imb.: force 1.8% Step Time Lambda 10200000 204000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22561e+03 1.17676e+04 1.90665e+01 6.69287e+01 -8.94993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39895e+04 -1.51443e+04 -1.23554e+05 3.07508e+04 -9.28031e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 3.27432e+01 1.84580e-04 Writing checkpoint, step 10204970 at Sat Mar 7 05:49:23 2015 DD step 10204999 load imb.: force 2.7% Step Time Lambda 10205000 204100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92537e+03 1.19419e+04 2.81748e+01 5.34061e+01 -8.87782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41558e+04 -1.49627e+04 -1.22948e+05 3.09898e+04 -9.19581e+04 Temperature Pressure (bar) Constr. rmsd 3.03518e+02 3.62908e+01 1.97395e-04 DD step 10209999 load imb.: force 2.5% Step Time Lambda 10210000 204200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15488e+03 1.18140e+04 1.21279e+01 6.92282e+01 -8.93977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34737e+04 -1.50380e+04 -1.22859e+05 3.10739e+04 -9.17853e+04 Temperature Pressure (bar) Constr. rmsd 3.04341e+02 -9.44886e+01 1.91421e-04 DD step 10214999 load imb.: force 1.5% Step Time Lambda 10215000 204300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95458e+03 1.19714e+04 1.74089e+01 8.60093e+01 -8.88920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43849e+04 -1.50906e+04 -1.23338e+05 3.09353e+04 -9.24028e+04 Temperature Pressure (bar) Constr. rmsd 3.02983e+02 3.26622e+01 2.11816e-04 DD step 10219999 load imb.: force 3.6% Step Time Lambda 10220000 204400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96729e+03 1.20324e+04 2.00112e+01 6.00175e+01 -8.86973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41252e+04 -1.50592e+04 -1.22802e+05 3.09474e+04 -9.18546e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 -2.07126e+01 2.03302e-04 DD step 10224999 load imb.: force 2.5% Step Time Lambda 10225000 204500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10143e+03 1.18578e+04 2.89107e+01 6.34044e+01 -8.93893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36060e+04 -1.48838e+04 -1.22827e+05 3.07753e+04 -9.20522e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 -5.17233e+01 1.93714e-04 DD step 10229999 load imb.: force 1.8% Step Time Lambda 10230000 204600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96351e+03 1.16808e+04 2.17852e+01 5.24007e+01 -8.96470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36403e+04 -1.48943e+04 -1.23463e+05 3.02089e+04 -9.32542e+04 Temperature Pressure (bar) Constr. rmsd 2.95869e+02 -4.26997e+00 2.00971e-04 DD step 10234999 load imb.: force 4.6% Step Time Lambda 10235000 204700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13271e+03 1.17571e+04 2.18660e+01 6.09252e+01 -8.92590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44951e+04 -1.50729e+04 -1.23854e+05 3.08318e+04 -9.30225e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 3.64106e+01 1.94205e-04 DD step 10239999 load imb.: force 3.0% Step Time Lambda 10240000 204800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12093e+03 1.19982e+04 2.78177e+01 6.75975e+01 -8.89700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38000e+04 -1.51884e+04 -1.22744e+05 3.09070e+04 -9.18368e+04 Temperature Pressure (bar) Constr. rmsd 3.02707e+02 3.60449e+01 1.97139e-04 DD step 10244999 load imb.: force 2.3% Step Time Lambda 10245000 204900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99215e+03 1.18166e+04 2.04511e+01 5.46015e+01 -8.95267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36057e+04 -1.48999e+04 -1.23148e+05 3.06375e+04 -9.25109e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 1.42045e+01 1.94492e-04 DD step 10249999 load imb.: force 2.8% Step Time Lambda 10250000 205000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85934e+03 1.19044e+04 2.13660e+01 5.42701e+01 -8.91286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40166e+04 -1.48898e+04 -1.23196e+05 3.05411e+04 -9.26545e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -2.90229e+01 2.04122e-04 DD step 10254999 load imb.: force 2.5% Step Time Lambda 10255000 205100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97460e+03 1.18149e+04 1.14826e+01 6.59428e+01 -8.90694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39931e+04 -1.49565e+04 -1.23152e+05 3.05938e+04 -9.25584e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 -4.93064e+01 1.97051e-04 DD step 10259999 load imb.: force 2.5% Step Time Lambda 10260000 205200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22727e+03 1.19292e+04 1.75104e+01 7.25761e+01 -8.86420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39966e+04 -1.50087e+04 -1.22401e+05 3.10140e+04 -9.13867e+04 Temperature Pressure (bar) Constr. rmsd 3.03755e+02 1.32951e+02 1.97382e-04 DD step 10264999 load imb.: force 3.2% Step Time Lambda 10265000 205300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88312e+03 1.19077e+04 2.75894e+01 5.52539e+01 -8.84496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38201e+04 -1.50091e+04 -1.22405e+05 3.11710e+04 -9.12342e+04 Temperature Pressure (bar) Constr. rmsd 3.05292e+02 2.70991e+01 2.00858e-04 DD step 10269999 load imb.: force 3.6% Step Time Lambda 10270000 205400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98070e+03 1.19491e+04 2.16307e+01 7.19497e+01 -8.90383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41872e+04 -1.50746e+04 -1.23277e+05 3.09062e+04 -9.23706e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 2.84911e+01 2.04130e-04 DD step 10274999 load imb.: force 2.0% Step Time Lambda 10275000 205500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08206e+03 1.16533e+04 1.88550e+01 6.51576e+01 -8.94703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38835e+04 -1.50410e+04 -1.23575e+05 3.06475e+04 -9.29280e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 4.20818e+01 1.88276e-04 DD step 10279999 load imb.: force 4.9% Step Time Lambda 10280000 205600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97710e+03 1.19093e+04 1.82187e+01 7.54121e+01 -8.85789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39958e+04 -1.50742e+04 -1.22669e+05 3.06321e+04 -9.20367e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 -7.59018e+01 1.99930e-04 DD step 10284999 load imb.: force 2.8% Step Time Lambda 10285000 205700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02285e+03 1.19040e+04 2.01621e+01 5.49927e+01 -8.90914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38385e+04 -1.51322e+04 -1.23060e+05 3.08632e+04 -9.21969e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 3.78216e+01 1.99465e-04 DD step 10289999 load imb.: force 1.3% Step Time Lambda 10290000 205800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05871e+03 1.20837e+04 1.58020e+01 7.01631e+01 -8.92430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.52145e+04 -1.23469e+05 3.03846e+04 -9.30846e+04 Temperature Pressure (bar) Constr. rmsd 2.97590e+02 -4.38318e+01 1.87608e-04 DD step 10294999 load imb.: force 1.3% Step Time Lambda 10295000 205900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01760e+03 1.18709e+04 2.26263e+01 5.78367e+01 -8.97720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34347e+04 -1.48882e+04 -1.23126e+05 3.04862e+04 -9.26398e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 4.98956e+01 1.98767e-04 DD step 10299999 load imb.: force 3.0% Step Time Lambda 10300000 206000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82770e+03 1.16454e+04 1.55503e+01 5.18100e+01 -8.89272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35797e+04 -1.47888e+04 -1.22755e+05 3.04700e+04 -9.22853e+04 Temperature Pressure (bar) Constr. rmsd 2.98427e+02 1.22425e+02 2.01828e-04 DD step 10304999 load imb.: force 2.0% Step Time Lambda 10305000 206100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99946e+03 1.19428e+04 2.03688e+01 5.72680e+01 -8.91564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38777e+04 -1.49746e+04 -1.22989e+05 3.04091e+04 -9.25797e+04 Temperature Pressure (bar) Constr. rmsd 2.97830e+02 1.75283e+01 1.84911e-04 DD step 10309999 load imb.: force 1.7% Step Time Lambda 10310000 206200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15127e+03 1.17369e+04 3.36487e+01 4.34346e+01 -8.90710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37989e+04 -1.49281e+04 -1.22833e+05 3.06138e+04 -9.22189e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 -3.03009e+00 1.99719e-04 DD step 10314999 load imb.: force 3.5% Step Time Lambda 10315000 206300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92174e+03 1.18513e+04 1.62034e+01 4.92085e+01 -8.88695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41687e+04 -1.50823e+04 -1.23282e+05 3.08878e+04 -9.23942e+04 Temperature Pressure (bar) Constr. rmsd 3.02519e+02 -5.25638e+01 1.97454e-04 DD step 10319999 load imb.: force 2.0% Step Time Lambda 10320000 206400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83448e+03 1.18432e+04 1.22106e+01 6.78349e+01 -8.89802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37170e+04 -1.50194e+04 -1.22959e+05 3.04568e+04 -9.25021e+04 Temperature Pressure (bar) Constr. rmsd 2.98297e+02 -2.19508e+01 1.94469e-04 DD step 10324999 load imb.: force 3.1% Step Time Lambda 10325000 206500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02299e+03 1.16754e+04 2.05112e+01 7.26486e+01 -8.90742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31099e+04 -1.48821e+04 -1.22275e+05 3.07411e+04 -9.15335e+04 Temperature Pressure (bar) Constr. rmsd 3.01082e+02 1.10611e+02 1.88069e-04 DD step 10329999 load imb.: force 3.4% Step Time Lambda 10330000 206600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80967e+03 1.21818e+04 1.10700e+01 5.77404e+01 -8.89674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45355e+04 -1.50528e+04 -1.23496e+05 3.07378e+04 -9.27577e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 1.87467e+01 1.94592e-04 DD step 10334999 load imb.: force 2.8% Step Time Lambda 10335000 206700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00014e+03 1.20915e+04 1.94724e+01 4.81333e+01 -8.94324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40832e+04 -1.50275e+04 -1.23384e+05 3.06521e+04 -9.27318e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 4.04483e+01 2.03070e-04 DD step 10339999 load imb.: force 4.2% Step Time Lambda 10340000 206800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04183e+03 1.20852e+04 1.62951e+01 5.54455e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38919e+04 -1.51458e+04 -1.23255e+05 3.06285e+04 -9.26268e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 8.21354e+01 2.02822e-04 DD step 10344999 load imb.: force 2.5% Step Time Lambda 10345000 206900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95299e+03 1.20257e+04 3.55352e+01 7.16685e+01 -8.93239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40228e+04 -1.50450e+04 -1.23306e+05 3.07881e+04 -9.25177e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 5.08445e+01 1.84906e-04 DD step 10349999 load imb.: force 2.3% Step Time Lambda 10350000 207000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23737e+03 1.18771e+04 1.49197e+01 4.82007e+01 -8.95843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35824e+04 -1.49371e+04 -1.22926e+05 3.09404e+04 -9.19857e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 5.44956e+01 1.97205e-04 DD step 10354999 load imb.: force 1.2% Step Time Lambda 10355000 207100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06335e+03 1.20425e+04 2.32355e+01 4.85121e+01 -8.95964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34628e+04 -1.49700e+04 -1.22852e+05 3.05765e+04 -9.22751e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 -2.02094e+01 1.98011e-04 DD step 10359999 load imb.: force 2.7% Step Time Lambda 10360000 207200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06780e+03 1.21944e+04 1.53111e+01 5.35282e+01 -8.88897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45232e+04 -1.50932e+04 -1.23175e+05 3.04667e+04 -9.27083e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 -1.40822e+02 1.96783e-04 DD step 10364999 load imb.: force 4.5% Step Time Lambda 10365000 207300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99418e+03 1.17971e+04 2.28763e+01 6.13857e+01 -8.93542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36259e+04 -1.49967e+04 -1.23101e+05 3.13349e+04 -9.17663e+04 Temperature Pressure (bar) Constr. rmsd 3.06897e+02 -3.15214e+00 1.93336e-04 DD step 10369999 load imb.: force 5.1% Step Time Lambda 10370000 207400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99522e+03 1.16031e+04 2.55256e+01 5.77681e+01 -8.90777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28570e+04 -1.47800e+04 -1.22033e+05 3.01925e+04 -9.18406e+04 Temperature Pressure (bar) Constr. rmsd 2.95709e+02 -1.24231e+02 1.89752e-04 DD step 10374999 load imb.: force 3.5% Step Time Lambda 10375000 207500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12030e+03 1.18150e+04 1.39356e+01 7.41259e+01 -8.90817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41212e+04 -1.50823e+04 -1.23262e+05 3.05791e+04 -9.26828e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 7.25873e+00 1.96665e-04 DD step 10379999 load imb.: force 3.4% Step Time Lambda 10380000 207600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09251e+03 1.19024e+04 2.74914e+01 4.87500e+01 -8.96807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39330e+04 -1.49005e+04 -1.23443e+05 3.01322e+04 -9.33109e+04 Temperature Pressure (bar) Constr. rmsd 2.95118e+02 -2.04099e+01 1.99501e-04 DD step 10384999 load imb.: force 3.6% Step Time Lambda 10385000 207700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04261e+03 1.18942e+04 3.99007e+01 5.87074e+01 -8.88808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39871e+04 -1.50622e+04 -1.22895e+05 3.12001e+04 -9.16946e+04 Temperature Pressure (bar) Constr. rmsd 3.05577e+02 -1.08927e+01 2.07969e-04 DD step 10389999 load imb.: force 2.1% Step Time Lambda 10390000 207800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87462e+03 1.18873e+04 3.29202e+01 5.44116e+01 -8.90143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41956e+04 -1.49288e+04 -1.23289e+05 3.10238e+04 -9.22656e+04 Temperature Pressure (bar) Constr. rmsd 3.03850e+02 7.16974e+01 2.00689e-04 DD step 10394999 load imb.: force 2.9% Step Time Lambda 10395000 207900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20103e+03 1.18451e+04 2.57872e+01 5.95569e+01 -8.89868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38699e+04 -1.50152e+04 -1.22740e+05 3.09538e+04 -9.17866e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 2.11436e+01 2.03582e-04 DD step 10399999 load imb.: force 2.6% Step Time Lambda 10400000 208000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97873e+03 1.21426e+04 1.81162e+01 5.36978e+01 -8.91183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42060e+04 -1.51133e+04 -1.23245e+05 3.03422e+04 -9.29023e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 1.10819e+02 1.97686e-04 Writing checkpoint, step 10404480 at Sat Mar 7 06:04:23 2015 DD step 10404999 load imb.: force 2.6% Step Time Lambda 10405000 208100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90510e+03 1.19304e+04 1.64890e+01 5.98276e+01 -8.86929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37190e+04 -1.50109e+04 -1.22511e+05 3.08463e+04 -9.16645e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 -3.50888e+01 1.89035e-04 DD step 10409999 load imb.: force 1.9% Step Time Lambda 10410000 208200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15229e+03 1.19147e+04 5.97139e+00 4.93220e+01 -8.88439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38987e+04 -1.49391e+04 -1.22559e+05 3.06122e+04 -9.19472e+04 Temperature Pressure (bar) Constr. rmsd 2.99820e+02 1.05823e+01 1.89890e-04 DD step 10414999 load imb.: force 3.6% Step Time Lambda 10415000 208300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99050e+03 1.17205e+04 1.21022e+01 6.15124e+01 -8.83448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38550e+04 -1.48220e+04 -1.22237e+05 3.05080e+04 -9.17292e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 6.23120e+01 1.95751e-04 DD step 10419999 load imb.: force 2.1% Step Time Lambda 10420000 208400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02078e+03 1.19499e+04 3.02627e+01 3.61859e+01 -8.93985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43913e+04 -1.51274e+04 -1.23880e+05 3.09520e+04 -9.29281e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 1.12023e+01 1.99301e-04 DD step 10424999 load imb.: force 2.1% Step Time Lambda 10425000 208500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81263e+03 1.18622e+04 2.04265e+01 7.15901e+01 -8.89826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39901e+04 -1.49181e+04 -1.23124e+05 3.10132e+04 -9.21108e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 1.38872e+01 1.91513e-04 DD step 10429999 load imb.: force 1.7% Step Time Lambda 10430000 208600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89977e+03 1.19007e+04 2.20326e+01 5.76829e+01 -8.88093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38009e+04 -1.49065e+04 -1.22636e+05 3.05234e+04 -9.21131e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 8.26907e+01 1.94979e-04 DD step 10434999 load imb.: force 3.8% Step Time Lambda 10435000 208700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19332e+03 1.20244e+04 2.79844e+01 5.61717e+01 -8.99079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41005e+04 -1.52065e+04 -1.23913e+05 3.02228e+04 -9.36903e+04 Temperature Pressure (bar) Constr. rmsd 2.96005e+02 -1.65522e+01 2.00042e-04 DD step 10439999 load imb.: force 5.1% Step Time Lambda 10440000 208800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18825e+03 1.18699e+04 1.74772e+01 5.94398e+01 -8.91115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38440e+04 -1.51676e+04 -1.22988e+05 3.07455e+04 -9.22425e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 4.11608e+01 2.00497e-04 DD step 10444999 load imb.: force 1.6% Step Time Lambda 10445000 208900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14653e+03 1.19158e+04 1.82495e+01 7.27532e+01 -8.94266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36376e+04 -1.50853e+04 -1.22996e+05 3.02228e+04 -9.27734e+04 Temperature Pressure (bar) Constr. rmsd 2.96006e+02 -2.30300e+01 1.81659e-04 DD step 10449999 load imb.: force 3.9% Step Time Lambda 10450000 209000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17175e+03 1.19437e+04 2.07286e+01 5.27404e+01 -8.91693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39501e+04 -1.51022e+04 -1.23033e+05 3.05507e+04 -9.24820e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -3.85533e+01 1.98403e-04 DD step 10454999 load imb.: force 2.6% Step Time Lambda 10455000 209100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06060e+03 1.17602e+04 2.19291e+01 5.65795e+01 -8.89621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34951e+04 -1.49984e+04 -1.22556e+05 3.07248e+04 -9.18315e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 6.87129e+01 1.90011e-04 DD step 10459999 load imb.: force 2.1% Step Time Lambda 10460000 209200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95060e+03 1.20922e+04 1.05018e+01 7.56893e+01 -8.94658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41655e+04 -1.50605e+04 -1.23563e+05 3.08954e+04 -9.26674e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 -6.04477e+01 1.91742e-04 DD step 10464999 load imb.: force 3.7% Step Time Lambda 10465000 209300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15556e+03 1.20932e+04 2.19471e+01 6.61421e+01 -8.94127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42242e+04 -1.51712e+04 -1.23471e+05 3.09153e+04 -9.25560e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 2.33791e+00 1.93695e-04 DD step 10469999 load imb.: force 2.4% Step Time Lambda 10470000 209400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03535e+03 1.17377e+04 1.74388e+01 4.53032e+01 -8.95146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39021e+04 -1.49601e+04 -1.23541e+05 3.09230e+04 -9.26180e+04 Temperature Pressure (bar) Constr. rmsd 3.02863e+02 6.97593e+01 1.95362e-04 DD step 10474999 load imb.: force 2.5% Step Time Lambda 10475000 209500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95842e+03 1.19401e+04 1.41261e+01 4.16368e+01 -8.92606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42046e+04 -1.50306e+04 -1.23541e+05 3.04296e+04 -9.31118e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -9.88576e+01 1.97442e-04 DD step 10479999 load imb.: force 4.0% Step Time Lambda 10480000 209600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26229e+03 1.17279e+04 2.88366e+01 4.47595e+01 -8.87846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38807e+04 -1.48706e+04 -1.22472e+05 3.06630e+04 -9.18091e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 -2.01489e+01 2.10682e-04 DD step 10484999 load imb.: force 5.1% Step Time Lambda 10485000 209700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97816e+03 1.19695e+04 2.20360e+01 4.43824e+01 -8.95545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39777e+04 -1.48769e+04 -1.23395e+05 3.06953e+04 -9.26998e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 5.87067e+01 1.93201e-04 DD step 10489999 load imb.: force 3.4% Step Time Lambda 10490000 209800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07913e+03 1.18145e+04 2.15451e+01 5.57286e+01 -8.94449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33843e+04 -1.49877e+04 -1.22846e+05 3.12485e+04 -9.15975e+04 Temperature Pressure (bar) Constr. rmsd 3.06051e+02 -5.00307e+00 2.01994e-04 DD step 10494999 load imb.: force 3.8% Step Time Lambda 10495000 209900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04821e+03 1.20414e+04 2.77170e+01 8.26993e+01 -8.89409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40627e+04 -1.50861e+04 -1.22890e+05 3.07691e+04 -9.21207e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 -6.52307e+01 1.92961e-04 DD step 10499999 load imb.: force 3.5% Step Time Lambda 10500000 210000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07199e+03 1.18948e+04 1.38220e+01 6.78958e+01 -8.93777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35767e+04 -1.50683e+04 -1.22974e+05 3.06290e+04 -9.23452e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -9.65229e+01 1.87818e-04 DD step 10504999 load imb.: force 5.1% Step Time Lambda 10505000 210100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12650e+03 1.18780e+04 1.32374e+01 6.18728e+01 -8.89054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35246e+04 -1.50177e+04 -1.22368e+05 3.10359e+04 -9.13322e+04 Temperature Pressure (bar) Constr. rmsd 3.03969e+02 -2.38381e+01 1.95000e-04 DD step 10509999 load imb.: force 2.0% Step Time Lambda 10510000 210200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00777e+03 1.19349e+04 1.89084e+01 7.08944e+01 -8.96128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.50936e+04 -1.23642e+05 3.09214e+04 -9.27207e+04 Temperature Pressure (bar) Constr. rmsd 3.02848e+02 -1.14775e+02 1.92097e-04 DD step 10514999 load imb.: force 4.4% Step Time Lambda 10515000 210300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06851e+03 1.19126e+04 9.24493e+00 6.29503e+01 -8.92512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39613e+04 -1.50377e+04 -1.23197e+05 3.10976e+04 -9.20993e+04 Temperature Pressure (bar) Constr. rmsd 3.04573e+02 4.67234e+01 2.04366e-04 DD step 10519999 load imb.: force 2.5% Step Time Lambda 10520000 210400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09428e+03 1.20131e+04 2.53127e+01 6.26055e+01 -8.90630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49315e+04 -1.52229e+04 -1.24022e+05 3.07994e+04 -9.32227e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 -1.26626e+01 1.90316e-04 DD step 10524999 load imb.: force 4.2% Step Time Lambda 10525000 210500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10777e+03 1.17456e+04 1.60098e+01 7.92474e+01 -8.92352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36326e+04 -1.50729e+04 -1.22992e+05 3.01403e+04 -9.28518e+04 Temperature Pressure (bar) Constr. rmsd 2.95198e+02 -3.29912e+00 1.89392e-04 DD step 10529999 load imb.: force 2.7% Step Time Lambda 10530000 210600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10574e+03 1.17397e+04 1.14139e+01 7.01559e+01 -8.93006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33378e+04 -1.47759e+04 -1.22487e+05 3.06852e+04 -9.18021e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -2.76190e+01 1.88240e-04 DD step 10534999 load imb.: force 3.1% Step Time Lambda 10535000 210700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19627e+03 1.20330e+04 2.68605e+01 5.90490e+01 -9.00183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38690e+04 -1.50229e+04 -1.23595e+05 3.06801e+04 -9.29148e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -4.04338e+01 2.05427e-04 DD step 10539999 load imb.: force 3.1% Step Time Lambda 10540000 210800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17492e+03 1.20334e+04 1.83694e+01 6.18044e+01 -8.94606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48709e+04 -1.51408e+04 -1.24184e+05 3.04180e+04 -9.37658e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 4.42139e+01 2.02792e-04 DD step 10544999 load imb.: force 3.0% Step Time Lambda 10545000 210900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23274e+03 1.16870e+04 2.68556e+01 6.24102e+01 -8.92861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39760e+04 -1.49637e+04 -1.23217e+05 3.04375e+04 -9.27794e+04 Temperature Pressure (bar) Constr. rmsd 2.98108e+02 5.53558e+01 1.87374e-04 DD step 10549999 load imb.: force 7.4% Step Time Lambda 10550000 211000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02375e+03 1.18499e+04 1.85945e+01 6.89904e+01 -8.93341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38608e+04 -1.49375e+04 -1.23171e+05 3.06549e+04 -9.25163e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 6.85999e+01 1.95024e-04 DD step 10554999 load imb.: force 1.8% Step Time Lambda 10555000 211100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09045e+03 1.19977e+04 1.65417e+01 6.88942e+01 -8.97002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36506e+04 -1.51508e+04 -1.23328e+05 3.08534e+04 -9.24746e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 5.51521e+01 1.92969e-04 DD step 10559999 load imb.: force 3.2% Step Time Lambda 10560000 211200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81910e+03 1.21472e+04 2.35166e+01 6.63779e+01 -8.95479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40688e+04 -1.50852e+04 -1.23646e+05 3.04431e+04 -9.32026e+04 Temperature Pressure (bar) Constr. rmsd 2.98163e+02 1.31549e+01 1.94622e-04 DD step 10564999 load imb.: force 2.3% Step Time Lambda 10565000 211300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16352e+03 1.20539e+04 2.28289e+01 5.95782e+01 -8.95537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40234e+04 -1.49851e+04 -1.23262e+05 3.08143e+04 -9.24479e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 1.18115e+02 1.96627e-04 DD step 10569999 load imb.: force 3.6% Step Time Lambda 10570000 211400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96934e+03 1.19077e+04 1.44117e+01 6.79930e+01 -8.92411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36901e+04 -1.51119e+04 -1.23084e+05 3.02906e+04 -9.27930e+04 Temperature Pressure (bar) Constr. rmsd 2.96669e+02 -5.08752e+01 1.93026e-04 DD step 10574999 load imb.: force 4.3% Step Time Lambda 10575000 211500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89511e+03 1.19122e+04 1.30403e+01 4.94326e+01 -8.91039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41574e+04 -1.48957e+04 -1.23287e+05 3.06077e+04 -9.26794e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 7.03360e+01 1.94569e-04 DD step 10579999 load imb.: force 2.9% Step Time Lambda 10580000 211600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06524e+03 1.19153e+04 9.44292e+00 7.50354e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43023e+04 -1.51262e+04 -1.23651e+05 3.06659e+04 -9.29849e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 9.18590e+01 1.99979e-04 DD step 10584999 load imb.: force 2.3% Step Time Lambda 10585000 211700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97282e+03 1.21293e+04 1.94703e+01 7.72931e+01 -8.89140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45871e+04 -1.51311e+04 -1.23433e+05 3.04321e+04 -9.30012e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 9.14639e-01 1.95327e-04 DD step 10589999 load imb.: force 2.0% Step Time Lambda 10590000 211800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12102e+03 1.18398e+04 1.77354e+01 6.32467e+01 -8.96991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35426e+04 -1.49859e+04 -1.23186e+05 3.01645e+04 -9.30213e+04 Temperature Pressure (bar) Constr. rmsd 2.95434e+02 -3.75926e+00 1.97547e-04 DD step 10594999 load imb.: force 3.7% Step Time Lambda 10595000 211900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16223e+03 1.19998e+04 2.57269e+01 6.63235e+01 -8.94315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40579e+04 -1.49960e+04 -1.23231e+05 3.07908e+04 -9.24405e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 3.83020e+01 2.00029e-04 DD step 10599999 load imb.: force 2.2% Step Time Lambda 10600000 212000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06919e+03 1.17133e+04 2.06029e+01 5.21844e+01 -8.92483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39872e+04 -1.49598e+04 -1.23340e+05 3.08503e+04 -9.24899e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 5.81784e+01 2.02646e-04 Writing checkpoint, step 10604060 at Sat Mar 7 06:19:23 2015 DD step 10604999 load imb.: force 3.6% Step Time Lambda 10605000 212100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27642e+03 1.17672e+04 1.23924e+01 4.01209e+01 -8.93958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36034e+04 -1.50490e+04 -1.22952e+05 3.06932e+04 -9.22588e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 -1.79082e+01 1.97290e-04 DD step 10609999 load imb.: force 3.2% Step Time Lambda 10610000 212200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15970e+03 1.20242e+04 2.17649e+01 3.75981e+01 -8.95154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43208e+04 -1.50898e+04 -1.23683e+05 3.05511e+04 -9.31316e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 2.15692e+01 2.10004e-04 DD step 10614999 load imb.: force 1.9% Step Time Lambda 10615000 212300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12713e+03 1.17950e+04 1.40778e+01 6.01992e+01 -8.93253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39456e+04 -1.49076e+04 -1.23182e+05 3.06613e+04 -9.25208e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 2.40321e+01 1.96950e-04 DD step 10619999 load imb.: force 5.3% Step Time Lambda 10620000 212400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17565e+03 1.19765e+04 1.68699e+01 3.77931e+01 -8.98301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40741e+04 -1.51161e+04 -1.23813e+05 3.08181e+04 -9.29954e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 -4.25660e+01 1.91285e-04 DD step 10624999 load imb.: force 4.2% Step Time Lambda 10625000 212500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98511e+03 1.19050e+04 2.10541e+01 6.78699e+01 -8.93441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41547e+04 -1.51186e+04 -1.23638e+05 3.05625e+04 -9.30759e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 -1.65608e+01 1.93701e-04 DD step 10629999 load imb.: force 3.2% Step Time Lambda 10630000 212600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84199e+03 1.19364e+04 1.49906e+01 9.10928e+01 -8.93708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41095e+04 -1.49222e+04 -1.23518e+05 3.08479e+04 -9.26701e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 -2.00387e+01 2.00369e-04 DD step 10634999 load imb.: force 2.9% Step Time Lambda 10635000 212700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12148e+03 1.19469e+04 9.94055e+00 7.75684e+01 -8.93610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38755e+04 -1.50370e+04 -1.23118e+05 2.99075e+04 -9.32101e+04 Temperature Pressure (bar) Constr. rmsd 2.92917e+02 -1.91476e+01 1.86117e-04 DD step 10639999 load imb.: force 2.1% Step Time Lambda 10640000 212800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99196e+03 1.20721e+04 2.04828e+01 5.34268e+01 -8.93075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39921e+04 -1.49485e+04 -1.23110e+05 2.99706e+04 -9.31396e+04 Temperature Pressure (bar) Constr. rmsd 2.93536e+02 5.59748e+01 1.96609e-04 DD step 10644999 load imb.: force 1.6% Step Time Lambda 10645000 212900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17444e+03 1.18690e+04 1.24868e+01 4.78660e+01 -8.98795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.51278e+04 -1.23938e+05 3.07580e+04 -9.31802e+04 Temperature Pressure (bar) Constr. rmsd 3.01247e+02 -4.56602e+01 1.97156e-04 DD step 10649999 load imb.: force 2.0% Step Time Lambda 10650000 213000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32937e+03 1.19176e+04 1.61239e+01 4.41442e+01 -8.94275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38997e+04 -1.51589e+04 -1.23179e+05 2.99589e+04 -9.32199e+04 Temperature Pressure (bar) Constr. rmsd 2.93421e+02 1.32409e+01 1.94468e-04 DD step 10654999 load imb.: force 4.1% Step Time Lambda 10655000 213100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00759e+03 1.18095e+04 2.69610e+01 6.03693e+01 -8.90346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38778e+04 -1.49802e+04 -1.22988e+05 3.10607e+04 -9.19274e+04 Temperature Pressure (bar) Constr. rmsd 3.04212e+02 -1.06847e+01 2.03376e-04 DD step 10659999 load imb.: force 1.3% Step Time Lambda 10660000 213200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07709e+03 1.18632e+04 2.29782e+01 6.16272e+01 -8.93932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31206e+04 -1.49173e+04 -1.22406e+05 3.08261e+04 -9.15801e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 -3.59712e+01 2.01183e-04 DD step 10664999 load imb.: force 1.7% Step Time Lambda 10665000 213300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26946e+03 1.19934e+04 1.41320e+01 5.40978e+01 -8.92083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.50702e+04 -1.23665e+05 3.01312e+04 -9.35334e+04 Temperature Pressure (bar) Constr. rmsd 2.95108e+02 1.23274e+01 1.86906e-04 DD step 10669999 load imb.: force 3.4% Step Time Lambda 10670000 213400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02726e+03 1.17614e+04 1.17646e+01 5.60625e+01 -8.92624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38002e+04 -1.49157e+04 -1.23122e+05 3.09012e+04 -9.22206e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 -6.04765e+00 1.88949e-04 DD step 10674999 load imb.: force 2.9% Step Time Lambda 10675000 213500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04760e+03 1.19472e+04 1.18033e+01 7.14093e+01 -8.90270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41729e+04 -1.49189e+04 -1.23041e+05 3.05970e+04 -9.24437e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 6.94340e+00 1.97437e-04 DD step 10679999 load imb.: force 1.9% Step Time Lambda 10680000 213600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01747e+03 1.18497e+04 1.24096e+01 7.10835e+01 -8.92252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40830e+04 -1.49285e+04 -1.23286e+05 3.05695e+04 -9.27166e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 2.54489e+01 2.04818e-04 DD step 10684999 load imb.: force 2.2% Step Time Lambda 10685000 213700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10078e+03 1.19641e+04 1.43914e+01 4.92936e+01 -8.94330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38528e+04 -1.50887e+04 -1.23246e+05 3.08577e+04 -9.23882e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 -1.09032e+02 1.99083e-04 DD step 10689999 load imb.: force 4.1% Step Time Lambda 10690000 213800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12930e+03 1.19682e+04 1.53327e+01 5.92756e+01 -8.93341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.51208e+04 -1.23864e+05 3.03058e+04 -9.35581e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 -2.47833e+00 1.93163e-04 DD step 10694999 load imb.: force 4.2% Step Time Lambda 10695000 213900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31023e+03 1.20254e+04 1.33238e+01 3.79848e+01 -8.92352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40701e+04 -1.51026e+04 -1.23021e+05 3.07608e+04 -9.22602e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 6.88984e+01 1.91855e-04 DD step 10699999 load imb.: force 2.5% Step Time Lambda 10700000 214000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03824e+03 1.18642e+04 1.44742e+01 5.01453e+01 -8.93590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42968e+04 -1.51411e+04 -1.23830e+05 3.07753e+04 -9.30547e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 6.16776e+00 1.90373e-04 DD step 10704999 load imb.: force 3.7% Step Time Lambda 10705000 214100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92583e+03 1.20663e+04 2.20951e+01 5.81646e+01 -8.86672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40825e+04 -1.50063e+04 -1.22684e+05 3.06356e+04 -9.20481e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 4.80565e+01 1.93966e-04 DD step 10709999 load imb.: force 1.2% Step Time Lambda 10710000 214200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80539e+03 1.18507e+04 1.68242e+01 7.46937e+01 -8.92222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39245e+04 -1.49451e+04 -1.23344e+05 3.13235e+04 -9.20207e+04 Temperature Pressure (bar) Constr. rmsd 3.06786e+02 1.18978e+02 2.01332e-04 DD step 10714999 load imb.: force 4.7% Step Time Lambda 10715000 214300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95424e+03 1.18004e+04 1.87899e+01 8.09708e+01 -8.93056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41330e+04 -1.50194e+04 -1.23604e+05 3.03978e+04 -9.32059e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 -1.43331e+01 1.81279e-04 DD step 10719999 load imb.: force 2.1% Step Time Lambda 10720000 214400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14076e+03 1.17895e+04 2.87047e+01 5.88098e+01 -8.95962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36351e+04 -1.50114e+04 -1.23225e+05 3.05372e+04 -9.26878e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -5.61668e-01 1.97354e-04 DD step 10724999 load imb.: force 2.1% Step Time Lambda 10725000 214500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07451e+03 1.19279e+04 2.65102e+01 5.68800e+01 -8.87891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43646e+04 -1.50532e+04 -1.23121e+05 3.00591e+04 -9.30621e+04 Temperature Pressure (bar) Constr. rmsd 2.94402e+02 2.67204e+01 1.92816e-04 DD step 10729999 load imb.: force 2.7% Step Time Lambda 10730000 214600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10983e+03 1.20898e+04 1.51818e+01 6.70174e+01 -8.96819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47062e+04 -1.50687e+04 -1.24175e+05 3.08176e+04 -9.33574e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 -7.60275e+01 1.90928e-04 DD step 10734999 load imb.: force 1.5% Step Time Lambda 10735000 214700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00148e+03 1.21352e+04 2.01262e+01 5.83397e+01 -8.93436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41437e+04 -1.51222e+04 -1.23394e+05 3.09824e+04 -9.24119e+04 Temperature Pressure (bar) Constr. rmsd 3.03445e+02 1.65680e+01 2.05212e-04 DD step 10739999 load imb.: force 2.1% Step Time Lambda 10740000 214800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11346e+03 1.18863e+04 2.66940e+01 7.34949e+01 -8.93532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44594e+04 -1.50435e+04 -1.23756e+05 3.02949e+04 -9.34612e+04 Temperature Pressure (bar) Constr. rmsd 2.96712e+02 6.38976e+00 1.97391e-04 DD step 10744999 load imb.: force 1.9% Step Time Lambda 10745000 214900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06481e+03 1.20400e+04 1.75707e+01 5.23543e+01 -8.95587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.50378e+04 -1.24153e+05 3.02937e+04 -9.38595e+04 Temperature Pressure (bar) Constr. rmsd 2.96700e+02 -1.39042e-01 1.95244e-04 DD step 10749999 load imb.: force 1.8% Step Time Lambda 10750000 215000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92092e+03 1.19742e+04 1.69318e+01 7.52537e+01 -8.97181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38501e+04 -1.50305e+04 -1.23611e+05 3.00427e+04 -9.35687e+04 Temperature Pressure (bar) Constr. rmsd 2.94241e+02 -6.81616e+01 1.95316e-04 DD step 10754999 load imb.: force 1.4% Step Time Lambda 10755000 215100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05706e+03 1.20746e+04 1.84916e+01 5.94760e+01 -8.91031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43119e+04 -1.51669e+04 -1.23372e+05 3.07851e+04 -9.25871e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 -1.99282e+01 2.11938e-04 DD step 10759999 load imb.: force 3.2% Step Time Lambda 10760000 215200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99173e+03 1.20014e+04 1.55065e+01 7.36138e+01 -8.85333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47430e+04 -1.50189e+04 -1.23213e+05 2.99730e+04 -9.32399e+04 Temperature Pressure (bar) Constr. rmsd 2.93559e+02 5.74209e+01 2.02192e-04 DD step 10764999 load imb.: force 3.6% Step Time Lambda 10765000 215300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19879e+03 1.18660e+04 2.38126e+01 8.45598e+01 -8.98604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35255e+04 -1.50794e+04 -1.23292e+05 3.06679e+04 -9.26243e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -2.16818e+01 1.87478e-04 DD step 10769999 load imb.: force 3.0% Step Time Lambda 10770000 215400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19432e+03 1.15837e+04 2.97737e+01 5.45301e+01 -8.91580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33797e+04 -1.50456e+04 -1.22721e+05 3.04178e+04 -9.23032e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 -5.82740e+01 1.91829e-04 DD step 10774999 load imb.: force 3.2% Step Time Lambda 10775000 215500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96442e+03 1.17391e+04 1.67918e+01 5.84962e+01 -8.93984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33776e+04 -1.49232e+04 -1.22920e+05 3.03458e+04 -9.25746e+04 Temperature Pressure (bar) Constr. rmsd 2.97210e+02 -1.12006e+02 2.02682e-04 DD step 10779999 load imb.: force 4.1% Step Time Lambda 10780000 215600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89465e+03 1.20381e+04 5.83142e+00 6.13807e+01 -8.92913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.50040e+04 -1.24019e+05 3.04322e+04 -9.35865e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 3.08935e+01 1.83033e-04 DD step 10784999 load imb.: force 3.5% Step Time Lambda 10785000 215700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92997e+03 1.19483e+04 1.39167e+01 6.46584e+01 -8.91803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33466e+04 -1.50631e+04 -1.22633e+05 3.07374e+04 -9.18958e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 -4.42392e+01 2.02520e-04 DD step 10789999 load imb.: force 4.0% Step Time Lambda 10790000 215800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28350e+03 1.18536e+04 2.20370e+01 5.59037e+01 -8.96545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40668e+04 -1.50570e+04 -1.23563e+05 3.04715e+04 -9.30917e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 -3.41634e+01 2.02564e-04 DD step 10794999 load imb.: force 3.9% Step Time Lambda 10795000 215900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08524e+03 1.19331e+04 2.78795e+01 6.31463e+01 -8.89132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35010e+04 -1.49962e+04 -1.22301e+05 3.08571e+04 -9.14440e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 -7.26513e+01 2.00391e-04 DD step 10799999 load imb.: force 4.0% Step Time Lambda 10800000 216000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08730e+03 1.16231e+04 1.55406e+01 7.44456e+01 -8.87741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35699e+04 -1.48977e+04 -1.22441e+05 3.03055e+04 -9.21358e+04 Temperature Pressure (bar) Constr. rmsd 2.96815e+02 -1.06060e+01 1.86646e-04 Writing checkpoint, step 10803550 at Sat Mar 7 06:34:23 2015 DD step 10804999 load imb.: force 2.5% Step Time Lambda 10805000 216100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13196e+03 1.18980e+04 1.67446e+01 6.58952e+01 -8.88567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37568e+04 -1.51477e+04 -1.22649e+05 3.02809e+04 -9.23678e+04 Temperature Pressure (bar) Constr. rmsd 2.96574e+02 -2.36162e+00 1.95047e-04 DD step 10809999 load imb.: force 3.1% Step Time Lambda 10810000 216200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05375e+03 1.19705e+04 1.11543e+01 6.32876e+01 -8.90091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40503e+04 -1.50707e+04 -1.23031e+05 3.08424e+04 -9.21890e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 2.96351e+01 1.94034e-04 DD step 10814999 load imb.: force 4.9% Step Time Lambda 10815000 216300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03030e+03 1.20017e+04 8.91806e+00 3.93629e+01 -8.92866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39354e+04 -1.51093e+04 -1.23251e+05 3.07047e+04 -9.25464e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 3.78391e+01 2.03909e-04 DD step 10819999 load imb.: force 2.5% Step Time Lambda 10820000 216400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14800e+03 1.20903e+04 1.70724e+01 8.15782e+01 -8.89483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42862e+04 -1.51151e+04 -1.23013e+05 3.04888e+04 -9.25239e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 2.71470e+01 1.98977e-04 DD step 10824999 load imb.: force 3.2% Step Time Lambda 10825000 216500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83457e+03 1.18533e+04 3.17476e+01 6.79165e+01 -8.88594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37632e+04 -1.49285e+04 -1.22764e+05 3.05311e+04 -9.22325e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 7.44585e+01 1.98321e-04 DD step 10829999 load imb.: force 3.0% Step Time Lambda 10830000 216600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24070e+03 1.17532e+04 2.17647e+01 6.08719e+01 -8.96799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29043e+04 -1.49012e+04 -1.22409e+05 3.06159e+04 -9.17930e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 4.68172e+01 2.01422e-04 DD step 10834999 load imb.: force 2.2% Step Time Lambda 10835000 216700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08210e+03 1.18332e+04 1.44361e+01 6.97572e+01 -8.84635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41416e+04 -1.50645e+04 -1.22670e+05 3.08698e+04 -9.18003e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 3.20806e+01 1.97342e-04 DD step 10839999 load imb.: force 1.8% Step Time Lambda 10840000 216800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15311e+03 1.18059e+04 1.58356e+01 7.23483e+01 -8.89550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40366e+04 -1.50382e+04 -1.22983e+05 3.05270e+04 -9.24556e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 -9.07281e+01 1.87369e-04 DD step 10844999 load imb.: force 2.9% Step Time Lambda 10845000 216900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94451e+03 1.18079e+04 1.64553e+01 4.38195e+01 -8.92797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36297e+04 -1.49770e+04 -1.23074e+05 3.04270e+04 -9.26466e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 1.67804e+00 1.80360e-04 DD step 10849999 load imb.: force 2.4% Step Time Lambda 10850000 217000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98550e+03 1.18491e+04 1.81926e+01 3.99056e+01 -8.91535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40713e+04 -1.49618e+04 -1.23294e+05 3.06704e+04 -9.26234e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 1.06047e+01 2.01689e-04 DD step 10854999 load imb.: force 2.2% Step Time Lambda 10855000 217100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12535e+03 1.18611e+04 1.58233e+01 8.07349e+01 -8.92344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43243e+04 -1.49599e+04 -1.23436e+05 3.02417e+04 -9.31940e+04 Temperature Pressure (bar) Constr. rmsd 2.96190e+02 9.17710e+01 1.97670e-04 DD step 10859999 load imb.: force 2.0% Step Time Lambda 10860000 217200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85148e+03 1.19667e+04 1.24809e+01 5.24544e+01 -8.92633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40374e+04 -1.48933e+04 -1.23311e+05 3.03974e+04 -9.29136e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 5.52560e+01 1.97339e-04 DD step 10864999 load imb.: force 1.1% Step Time Lambda 10865000 217300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99677e+03 1.18998e+04 9.44324e+00 7.74531e+01 -8.89375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43418e+04 -1.48367e+04 -1.23132e+05 3.03281e+04 -9.28044e+04 Temperature Pressure (bar) Constr. rmsd 2.97037e+02 9.17979e+01 1.91594e-04 DD step 10869999 load imb.: force 4.4% Step Time Lambda 10870000 217400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90134e+03 1.19812e+04 9.08316e+00 6.28449e+01 -8.93355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40753e+04 -1.50279e+04 -1.23484e+05 3.12076e+04 -9.22767e+04 Temperature Pressure (bar) Constr. rmsd 3.05650e+02 -2.65907e+01 1.89630e-04 DD step 10874999 load imb.: force 2.3% Step Time Lambda 10875000 217500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21230e+03 1.21070e+04 1.11636e+01 4.90989e+01 -8.94602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41979e+04 -1.51352e+04 -1.23414e+05 3.05978e+04 -9.28160e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 -7.25432e+01 2.00310e-04 DD step 10879999 load imb.: force 4.2% Step Time Lambda 10880000 217600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97600e+03 1.20472e+04 1.05410e+01 5.42509e+01 -8.93895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42506e+04 -1.50639e+04 -1.23616e+05 3.01846e+04 -9.34315e+04 Temperature Pressure (bar) Constr. rmsd 2.95631e+02 -8.68286e+00 1.94300e-04 DD step 10884999 load imb.: force 3.1% Step Time Lambda 10885000 217700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86515e+03 1.18650e+04 1.30283e+01 5.34774e+01 -8.93064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.50614e+04 -1.23575e+05 3.07326e+04 -9.28421e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 -1.84451e+01 2.08351e-04 DD step 10889999 load imb.: force 3.8% Step Time Lambda 10890000 217800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18890e+03 1.18749e+04 2.93928e+01 5.27395e+01 -8.97791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43042e+04 -1.51715e+04 -1.24109e+05 3.08158e+04 -9.32931e+04 Temperature Pressure (bar) Constr. rmsd 3.01813e+02 4.65339e+00 1.92024e-04 DD step 10894999 load imb.: force 4.8% Step Time Lambda 10895000 217900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94789e+03 1.18592e+04 1.47911e+01 7.71672e+01 -8.94092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37501e+04 -1.50180e+04 -1.23278e+05 3.09310e+04 -9.23472e+04 Temperature Pressure (bar) Constr. rmsd 3.02942e+02 2.94253e+01 1.98782e-04 DD step 10899999 load imb.: force 3.6% Step Time Lambda 10900000 218000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98746e+03 1.18747e+04 2.99413e+01 7.03796e+01 -8.93548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32059e+04 -1.49435e+04 -1.22542e+05 3.05287e+04 -9.20130e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 -9.60653e+01 1.90303e-04 DD step 10904999 load imb.: force 3.3% Step Time Lambda 10905000 218100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95024e+03 1.17350e+04 1.21218e+01 4.52466e+01 -8.91930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32222e+04 -1.49264e+04 -1.22599e+05 3.05520e+04 -9.20469e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 -6.16202e+01 2.00819e-04 DD step 10909999 load imb.: force 4.5% Step Time Lambda 10910000 218200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11215e+03 1.17813e+04 2.16694e+01 6.28762e+01 -8.97667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39365e+04 -1.49432e+04 -1.23668e+05 3.09784e+04 -9.26901e+04 Temperature Pressure (bar) Constr. rmsd 3.03405e+02 -7.46253e+00 2.03127e-04 DD step 10914999 load imb.: force 3.2% Step Time Lambda 10915000 218300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24856e+03 1.18533e+04 6.68849e+00 6.21098e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35862e+04 -1.49946e+04 -1.22660e+05 3.09406e+04 -9.17192e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 4.56904e+01 1.98799e-04 DD step 10919999 load imb.: force 2.3% Step Time Lambda 10920000 218400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26351e+03 1.20389e+04 2.47857e+01 6.67453e+01 -8.91296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50914e+04 -1.52499e+04 -1.24077e+05 3.06451e+04 -9.34319e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 2.48156e+01 1.98087e-04 DD step 10924999 load imb.: force 4.2% Step Time Lambda 10925000 218500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98464e+03 1.19064e+04 1.52557e+01 6.43237e+01 -8.92315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39439e+04 -1.49318e+04 -1.23137e+05 3.05746e+04 -9.25620e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 1.08992e+02 1.97277e-04 DD step 10929999 load imb.: force 3.9% Step Time Lambda 10930000 218600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16936e+03 1.20348e+04 2.27378e+01 5.68629e+01 -8.96289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39366e+04 -1.50123e+04 -1.23294e+05 3.09315e+04 -9.23626e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 -2.92467e+01 2.06993e-04 DD step 10934999 load imb.: force 2.7% Step Time Lambda 10935000 218700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17354e+03 1.20021e+04 1.70290e+01 4.77605e+01 -8.95388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44092e+04 -1.52007e+04 -1.23908e+05 3.10066e+04 -9.29016e+04 Temperature Pressure (bar) Constr. rmsd 3.03682e+02 3.80629e+01 1.96185e-04 DD step 10939999 load imb.: force 2.1% Step Time Lambda 10940000 218800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23165e+03 1.19587e+04 2.73707e+01 5.06916e+01 -8.90862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36328e+04 -1.49823e+04 -1.22433e+05 3.01767e+04 -9.22562e+04 Temperature Pressure (bar) Constr. rmsd 2.95554e+02 -6.76540e+01 2.01184e-04 DD step 10944999 load imb.: force 3.5% Step Time Lambda 10945000 218900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87724e+03 1.17647e+04 2.67852e+01 6.25914e+01 -8.92758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38277e+04 -1.49631e+04 -1.23335e+05 3.05954e+04 -9.27398e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 -8.49643e+01 1.93629e-04 DD step 10949999 load imb.: force 2.2% Step Time Lambda 10950000 219000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99165e+03 1.20496e+04 2.75627e+01 5.75152e+01 -8.94378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37132e+04 -1.50125e+04 -1.23037e+05 3.05666e+04 -9.24704e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 1.65187e+01 1.89274e-04 DD step 10954999 load imb.: force 3.6% Step Time Lambda 10955000 219100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05889e+03 1.20569e+04 2.04704e+01 4.85527e+01 -8.97644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38173e+04 -1.50653e+04 -1.23462e+05 3.07268e+04 -9.27354e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 -9.29299e+01 2.02367e-04 DD step 10959999 load imb.: force 3.8% Step Time Lambda 10960000 219200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03227e+03 1.18290e+04 3.66073e+01 4.19623e+01 -8.92144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41927e+04 -1.48443e+04 -1.23312e+05 3.07942e+04 -9.25174e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 4.15874e+01 1.90919e-04 DD step 10964999 load imb.: force 2.7% Step Time Lambda 10965000 219300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40626e+03 1.19762e+04 1.79538e+01 5.42766e+01 -8.91433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40505e+04 -1.50869e+04 -1.22826e+05 3.05108e+04 -9.23153e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 2.68897e+01 1.91128e-04 DD step 10969999 load imb.: force 4.3% Step Time Lambda 10970000 219400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94754e+03 1.18476e+04 1.71141e+01 7.09844e+01 -8.90399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36868e+04 -1.49204e+04 -1.22764e+05 3.04405e+04 -9.23233e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 -2.44438e+01 2.02721e-04 DD step 10974999 load imb.: force 1.6% Step Time Lambda 10975000 219500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00872e+03 1.18211e+04 3.90698e+01 6.72434e+01 -8.86843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35664e+04 -1.49942e+04 -1.22309e+05 3.03840e+04 -9.19247e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 1.02490e+00 1.89567e-04 DD step 10979999 load imb.: force 1.4% Step Time Lambda 10980000 219600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14797e+03 1.16989e+04 2.84659e+01 7.69874e+01 -8.98710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41124e+04 -1.49233e+04 -1.23954e+05 3.02745e+04 -9.36799e+04 Temperature Pressure (bar) Constr. rmsd 2.96512e+02 -4.62730e+01 1.90670e-04 DD step 10984999 load imb.: force 3.6% Step Time Lambda 10985000 219700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02865e+03 1.18582e+04 3.27251e+01 7.10599e+01 -8.88652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39132e+04 -1.50054e+04 -1.22793e+05 3.10939e+04 -9.16993e+04 Temperature Pressure (bar) Constr. rmsd 3.04537e+02 1.37891e+01 2.06237e-04 DD step 10989999 load imb.: force 2.1% Step Time Lambda 10990000 219800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30358e+03 1.19938e+04 1.11180e+01 6.10127e+01 -8.95301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42717e+04 -1.51297e+04 -1.23562e+05 3.07787e+04 -9.27833e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -1.27941e+01 2.04735e-04 DD step 10994999 load imb.: force 1.8% Step Time Lambda 10995000 219900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95453e+03 1.18793e+04 2.19263e+01 4.05535e+01 -8.95114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38489e+04 -1.49702e+04 -1.23434e+05 3.00652e+04 -9.33690e+04 Temperature Pressure (bar) Constr. rmsd 2.94462e+02 6.27155e+01 1.95962e-04 DD step 10999999 load imb.: force 2.9% Step Time Lambda 11000000 220000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94695e+03 1.18729e+04 2.02914e+01 4.61900e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38752e+04 -1.49768e+04 -1.23215e+05 3.03894e+04 -9.28261e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 -8.51661e+01 2.02536e-04 Writing checkpoint, step 11002910 at Sat Mar 7 06:49:23 2015 DD step 11004999 load imb.: force 3.4% Step Time Lambda 11005000 220100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10040e+03 1.19593e+04 1.07593e+01 7.63652e+01 -8.92410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40795e+04 -1.51406e+04 -1.23314e+05 3.06157e+04 -9.26987e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 5.81834e+00 1.97520e-04 DD step 11009999 load imb.: force 3.4% Step Time Lambda 11010000 220200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01576e+03 1.18918e+04 1.58895e+01 6.00060e+01 -8.94673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44028e+04 -1.51117e+04 -1.23998e+05 3.08902e+04 -9.31081e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -8.91837e+01 2.01585e-04 DD step 11014999 load imb.: force 3.9% Step Time Lambda 11015000 220300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07115e+03 1.19483e+04 1.79080e+01 6.10171e+01 -8.93248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40853e+04 -1.51117e+04 -1.23423e+05 3.09416e+04 -9.24818e+04 Temperature Pressure (bar) Constr. rmsd 3.03045e+02 -1.18931e+01 1.88774e-04 DD step 11019999 load imb.: force 2.6% Step Time Lambda 11020000 220400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06325e+03 1.20070e+04 2.24173e+01 9.25952e+01 -8.94441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43066e+04 -1.51498e+04 -1.23715e+05 3.10728e+04 -9.26424e+04 Temperature Pressure (bar) Constr. rmsd 3.04331e+02 4.31646e+01 2.05554e-04 DD step 11024999 load imb.: force 1.3% Step Time Lambda 11025000 220500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33101e+03 1.19700e+04 6.02093e+00 5.57785e+01 -8.97794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46621e+04 -1.51853e+04 -1.24264e+05 3.10874e+04 -9.31766e+04 Temperature Pressure (bar) Constr. rmsd 3.04473e+02 3.14537e+01 1.90082e-04 DD step 11029999 load imb.: force 2.1% Step Time Lambda 11030000 220600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01352e+03 1.19787e+04 3.29862e+01 5.98436e+01 -8.90695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38870e+04 -1.51433e+04 -1.23015e+05 3.07793e+04 -9.22355e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -2.31362e+01 2.01821e-04 DD step 11034999 load imb.: force 2.0% Step Time Lambda 11035000 220700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18168e+03 1.17900e+04 1.50465e+01 6.34537e+01 -8.92749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41543e+04 -1.50553e+04 -1.23434e+05 3.12408e+04 -9.21935e+04 Temperature Pressure (bar) Constr. rmsd 3.05976e+02 -2.01908e+01 2.01576e-04 DD step 11039999 load imb.: force 2.1% Step Time Lambda 11040000 220800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09070e+03 1.18377e+04 1.73464e+01 6.47808e+01 -8.90952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.50682e+04 -1.23152e+05 3.11128e+04 -9.20388e+04 Temperature Pressure (bar) Constr. rmsd 3.04722e+02 7.47526e+01 2.08469e-04 DD step 11044999 load imb.: force 4.6% Step Time Lambda 11045000 220900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09668e+03 1.19290e+04 2.59730e+01 6.05099e+01 -8.96925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46904e+04 -1.50792e+04 -1.24350e+05 3.05847e+04 -9.37652e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -5.95700e+00 1.99703e-04 DD step 11049999 load imb.: force 1.9% Step Time Lambda 11050000 221000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05197e+03 1.17847e+04 3.63269e+01 3.12315e+01 -8.88874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38657e+04 -1.50736e+04 -1.22922e+05 3.06697e+04 -9.22528e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 3.36664e+01 2.19705e-04 DD step 11054999 load imb.: force 2.3% Step Time Lambda 11055000 221100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07918e+03 1.18345e+04 1.45938e+01 5.96505e+01 -8.89195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37147e+04 -1.49928e+04 -1.22639e+05 3.07739e+04 -9.18652e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 2.48386e+01 1.97074e-04 DD step 11059999 load imb.: force 4.0% Step Time Lambda 11060000 221200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90978e+03 1.18437e+04 1.69758e+01 6.63173e+01 -8.92164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39033e+04 -1.48954e+04 -1.23178e+05 3.06113e+04 -9.25670e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -4.08698e+01 2.01880e-04 DD step 11064999 load imb.: force 1.8% Step Time Lambda 11065000 221300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12985e+03 1.17758e+04 1.58028e+01 5.62868e+01 -8.96027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.49510e+04 -1.23315e+05 3.03496e+04 -9.29653e+04 Temperature Pressure (bar) Constr. rmsd 2.97247e+02 3.74502e+01 2.03099e-04 DD step 11069999 load imb.: force 4.1% Step Time Lambda 11070000 221400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22852e+03 1.20387e+04 1.44039e+01 5.98995e+01 -8.94663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41247e+04 -1.51215e+04 -1.23371e+05 3.07939e+04 -9.25771e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 -8.49821e+01 1.90927e-04 DD step 11074999 load imb.: force 2.8% Step Time Lambda 11075000 221500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98868e+03 1.18749e+04 1.03434e+01 6.46308e+01 -8.90721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41700e+04 -1.50875e+04 -1.23391e+05 3.09391e+04 -9.24518e+04 Temperature Pressure (bar) Constr. rmsd 3.03021e+02 -4.07035e+01 1.96153e-04 DD step 11079999 load imb.: force 1.7% Step Time Lambda 11080000 221600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98591e+03 1.17542e+04 1.11074e+01 6.84860e+01 -8.95398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41481e+04 -1.50515e+04 -1.23920e+05 3.04179e+04 -9.35017e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 1.08056e+01 1.90468e-04 DD step 11084999 load imb.: force 2.1% Step Time Lambda 11085000 221700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15472e+03 1.18112e+04 1.39595e+01 4.24143e+01 -8.94988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39117e+04 -1.50936e+04 -1.23482e+05 3.05409e+04 -9.29408e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 1.56062e+01 2.02021e-04 DD step 11089999 load imb.: force 2.9% Step Time Lambda 11090000 221800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17252e+03 1.19298e+04 5.35096e+00 6.79290e+01 -8.92304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41692e+04 -1.51986e+04 -1.23423e+05 3.10007e+04 -9.24220e+04 Temperature Pressure (bar) Constr. rmsd 3.03624e+02 3.02583e+01 1.98994e-04 DD step 11094999 load imb.: force 3.8% Step Time Lambda 11095000 221900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95886e+03 1.20159e+04 2.79784e+01 5.76885e+01 -8.97890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34328e+04 -1.51723e+04 -1.23334e+05 3.09295e+04 -9.24042e+04 Temperature Pressure (bar) Constr. rmsd 3.02926e+02 -9.23806e+01 2.06603e-04 DD step 11099999 load imb.: force 4.1% Step Time Lambda 11100000 222000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91813e+03 1.18901e+04 2.57626e+01 7.17695e+01 -8.90082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45276e+04 -1.50232e+04 -1.23653e+05 3.10728e+04 -9.25803e+04 Temperature Pressure (bar) Constr. rmsd 3.04331e+02 -2.62760e+01 2.01050e-04 DD step 11104999 load imb.: force 4.9% Step Time Lambda 11105000 222100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04656e+03 1.19828e+04 1.26815e+01 4.22745e+01 -8.92345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42415e+04 -1.50786e+04 -1.23470e+05 3.05255e+04 -9.29447e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 -1.55760e+01 2.02776e-04 DD step 11109999 load imb.: force 2.5% Step Time Lambda 11110000 222200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11002e+03 1.20032e+04 1.01173e+01 4.07523e+01 -8.93655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42935e+04 -1.51273e+04 -1.23622e+05 3.03411e+04 -9.32812e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 2.31559e+01 1.86368e-04 DD step 11114999 load imb.: force 3.4% Step Time Lambda 11115000 222300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95034e+03 1.19297e+04 2.15430e+01 6.24781e+01 -8.92963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46303e+04 -1.50201e+04 -1.23983e+05 3.06393e+04 -9.33434e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 4.64047e+01 2.10292e-04 DD step 11119999 load imb.: force 2.9% Step Time Lambda 11120000 222400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18082e+03 1.19986e+04 2.77157e+01 7.30139e+01 -8.94070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48393e+04 -1.53569e+04 -1.24323e+05 3.05349e+04 -9.37880e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 1.08594e+01 2.00601e-04 DD step 11124999 load imb.: force 4.9% Step Time Lambda 11125000 222500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01991e+03 1.19948e+04 1.44332e+01 5.48136e+01 -8.97009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45951e+04 -1.50377e+04 -1.24250e+05 3.01853e+04 -9.40644e+04 Temperature Pressure (bar) Constr. rmsd 2.95638e+02 -4.25959e+00 1.88756e-04 DD step 11129999 load imb.: force 2.2% Step Time Lambda 11130000 222600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95641e+03 1.19149e+04 1.79156e+01 5.04753e+01 -8.91547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41220e+04 -1.50808e+04 -1.23418e+05 3.07362e+04 -9.26817e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 -3.21357e+01 2.01582e-04 DD step 11134999 load imb.: force 2.6% Step Time Lambda 11135000 222700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18450e+03 1.19507e+04 1.28981e+01 5.57096e+01 -8.98902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35686e+04 -1.50492e+04 -1.23304e+05 3.03554e+04 -9.29488e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 -6.56473e+01 1.94038e-04 DD step 11139999 load imb.: force 2.3% Step Time Lambda 11140000 222800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17060e+03 1.19115e+04 8.91778e+00 6.22236e+01 -8.95294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39531e+04 -1.51546e+04 -1.23484e+05 3.03924e+04 -9.30914e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 -1.09025e+02 1.93027e-04 DD step 11144999 load imb.: force 1.8% Step Time Lambda 11145000 222900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12477e+03 1.16165e+04 1.25096e+01 6.28410e+01 -8.93533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33887e+04 -1.47651e+04 -1.22690e+05 3.04339e+04 -9.22566e+04 Temperature Pressure (bar) Constr. rmsd 2.98073e+02 4.06346e+01 1.99961e-04 DD step 11149999 load imb.: force 2.6% Step Time Lambda 11150000 223000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38802e+03 1.18173e+04 3.39766e+01 6.77229e+01 -8.95796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34923e+04 -1.49608e+04 -1.22726e+05 3.06482e+04 -9.20776e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 -3.78939e+00 1.94669e-04 DD step 11154999 load imb.: force 3.6% Step Time Lambda 11155000 223100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03320e+03 1.19847e+04 2.41311e+01 7.74775e+01 -8.91003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41666e+04 -1.49576e+04 -1.23105e+05 3.04441e+04 -9.26609e+04 Temperature Pressure (bar) Constr. rmsd 2.98173e+02 -3.37674e+01 1.91151e-04 DD step 11159999 load imb.: force 2.3% Step Time Lambda 11160000 223200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89822e+03 1.18117e+04 3.30238e+01 6.74083e+01 -8.90946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44926e+04 -1.50390e+04 -1.23816e+05 3.04016e+04 -9.34142e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 5.05726e+01 1.98338e-04 DD step 11164999 load imb.: force 3.0% Step Time Lambda 11165000 223300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20211e+03 1.18467e+04 2.73811e+01 7.68384e+01 -8.94214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38057e+04 -1.50261e+04 -1.23100e+05 3.10981e+04 -9.20022e+04 Temperature Pressure (bar) Constr. rmsd 3.04578e+02 3.52503e+01 1.98257e-04 DD step 11169999 load imb.: force 2.9% Step Time Lambda 11170000 223400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10779e+03 1.17615e+04 1.96190e+01 7.48779e+01 -8.98023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42293e+04 -1.48926e+04 -1.23960e+05 3.04450e+04 -9.35155e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 1.13849e+02 1.99446e-04 DD step 11174999 load imb.: force 2.1% Step Time Lambda 11175000 223500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89956e+03 1.20687e+04 1.45088e+01 6.20926e+01 -8.89525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46557e+04 -1.50176e+04 -1.23581e+05 3.10083e+04 -9.25726e+04 Temperature Pressure (bar) Constr. rmsd 3.03698e+02 -1.33920e+01 2.15496e-04 DD step 11179999 load imb.: force 2.4% Step Time Lambda 11180000 223600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14575e+03 1.20165e+04 9.91330e+00 7.61700e+01 -8.89464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.50977e+04 -1.23294e+05 3.01322e+04 -9.31622e+04 Temperature Pressure (bar) Constr. rmsd 2.95118e+02 -4.11643e+01 1.91944e-04 DD step 11184999 load imb.: force 3.7% Step Time Lambda 11185000 223700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91151e+03 1.19247e+04 2.41278e+01 6.81355e+01 -8.89602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41918e+04 -1.50118e+04 -1.23235e+05 3.08658e+04 -9.23696e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 7.72370e+01 1.95027e-04 DD step 11189999 load imb.: force 2.8% Step Time Lambda 11190000 223800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13771e+03 1.21085e+04 1.56171e+01 7.78350e+01 -8.89788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48487e+04 -1.52728e+04 -1.23761e+05 3.03996e+04 -9.33609e+04 Temperature Pressure (bar) Constr. rmsd 2.97737e+02 -6.04738e+01 1.90854e-04 DD step 11194999 load imb.: force 3.6% Step Time Lambda 11195000 223900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09739e+03 1.19605e+04 1.06470e+01 6.42147e+01 -8.92144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.51573e+04 -1.23524e+05 3.06884e+04 -9.28352e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 -7.93580e+01 2.05667e-04 DD step 11199999 load imb.: force 6.1% Step Time Lambda 11200000 224000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97782e+03 1.18481e+04 1.07613e+01 4.27280e+01 -8.98258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40701e+04 -1.49941e+04 -1.24010e+05 3.07437e+04 -9.32668e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 -5.03840e+01 2.01278e-04 Writing checkpoint, step 11202240 at Sat Mar 7 07:04:23 2015 DD step 11204999 load imb.: force 2.0% Step Time Lambda 11205000 224100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89194e+03 1.17962e+04 1.58550e+01 6.56623e+01 -8.91804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39952e+04 -1.50235e+04 -1.23429e+05 3.02987e+04 -9.31307e+04 Temperature Pressure (bar) Constr. rmsd 2.96749e+02 6.55386e+00 1.91300e-04 DD step 11209999 load imb.: force 5.3% Step Time Lambda 11210000 224200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15268e+03 1.20415e+04 1.72157e+01 6.93158e+01 -8.96282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38976e+04 -1.50475e+04 -1.23293e+05 3.07581e+04 -9.25345e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 1.04424e+01 1.96111e-04 DD step 11214999 load imb.: force 2.7% Step Time Lambda 11215000 224300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24456e+03 1.18144e+04 1.30327e+01 4.68150e+01 -8.92258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43350e+04 -1.51797e+04 -1.23622e+05 3.11008e+04 -9.25208e+04 Temperature Pressure (bar) Constr. rmsd 3.04605e+02 8.19798e+01 1.96393e-04 DD step 11219999 load imb.: force 3.0% Step Time Lambda 11220000 224400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11922e+03 1.16057e+04 1.52635e+01 6.81114e+01 -8.96839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28065e+04 -1.48688e+04 -1.22551e+05 3.08502e+04 -9.17008e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 3.87645e+01 2.05203e-04 DD step 11224999 load imb.: force 3.2% Step Time Lambda 11225000 224500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08767e+03 1.17658e+04 1.56151e+01 6.64571e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39996e+04 -1.50089e+04 -1.23462e+05 3.04155e+04 -9.30464e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 -1.45025e+01 1.91829e-04 DD step 11229999 load imb.: force 3.5% Step Time Lambda 11230000 224600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16659e+03 1.17368e+04 3.04772e+01 7.80847e+01 -8.95320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29404e+04 -1.49243e+04 -1.22385e+05 2.97914e+04 -9.25933e+04 Temperature Pressure (bar) Constr. rmsd 2.91780e+02 1.31724e+01 1.98848e-04 DD step 11234999 load imb.: force 3.1% Step Time Lambda 11235000 224700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96672e+03 1.18927e+04 1.78807e+01 4.69753e+01 -8.89237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43679e+04 -1.50307e+04 -1.23398e+05 3.05085e+04 -9.28896e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 -1.31640e+01 1.96903e-04 DD step 11239999 load imb.: force 2.8% Step Time Lambda 11240000 224800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11661e+03 1.18351e+04 2.54263e+01 4.19979e+01 -8.87487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43969e+04 -1.51141e+04 -1.23241e+05 3.11043e+04 -9.21363e+04 Temperature Pressure (bar) Constr. rmsd 3.04639e+02 1.48109e+01 2.02893e-04 DD step 11244999 load imb.: force 4.4% Step Time Lambda 11245000 224900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95302e+03 1.19353e+04 2.96599e+01 6.58274e+01 -8.90615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42334e+04 -1.52357e+04 -1.23547e+05 3.02533e+04 -9.32935e+04 Temperature Pressure (bar) Constr. rmsd 2.96304e+02 -3.01297e+01 2.04810e-04 DD step 11249999 load imb.: force 4.2% Step Time Lambda 11250000 225000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95585e+03 1.18610e+04 1.24208e+01 5.56115e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34272e+04 -1.49749e+04 -1.23040e+05 3.06842e+04 -9.23560e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 3.26128e+01 2.17262e-04 DD step 11254999 load imb.: force 2.9% Step Time Lambda 11255000 225100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14955e+03 1.20298e+04 9.82128e+00 5.12015e+01 -8.93437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38120e+04 -1.50765e+04 -1.22992e+05 3.08140e+04 -9.21778e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 -5.78410e+01 1.98336e-04 DD step 11259999 load imb.: force 3.6% Step Time Lambda 11260000 225200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96173e+03 1.18243e+04 1.79363e+01 7.27111e+01 -8.93841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41623e+04 -1.48842e+04 -1.23554e+05 3.05673e+04 -9.29865e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 -7.42462e+01 2.05257e-04 DD step 11264999 load imb.: force 4.4% Step Time Lambda 11265000 225300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01149e+03 1.18701e+04 9.67907e+00 6.13062e+01 -8.93182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35557e+04 -1.50811e+04 -1.23002e+05 3.02933e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 2.96696e+02 -2.34992e+01 1.86103e-04 DD step 11269999 load imb.: force 2.2% Step Time Lambda 11270000 225400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93174e+03 1.17154e+04 5.70878e+00 5.83814e+01 -8.91873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36749e+04 -1.48681e+04 -1.23019e+05 3.10216e+04 -9.19974e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 -4.54901e+01 2.01286e-04 DD step 11274999 load imb.: force 5.2% Step Time Lambda 11275000 225500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15421e+03 1.18867e+04 1.32044e+01 6.48679e+01 -8.92375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45218e+04 -1.52046e+04 -1.23845e+05 3.03363e+04 -9.35086e+04 Temperature Pressure (bar) Constr. rmsd 2.97117e+02 5.92230e+01 1.90804e-04 DD step 11279999 load imb.: force 2.7% Step Time Lambda 11280000 225600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94059e+03 1.21490e+04 2.01081e+01 3.96784e+01 -8.90595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42975e+04 -1.51481e+04 -1.23356e+05 3.08946e+04 -9.24612e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 3.51701e+01 2.08021e-04 DD step 11284999 load imb.: force 2.0% Step Time Lambda 11285000 225700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90659e+03 1.18205e+04 1.68131e+01 6.38587e+01 -8.91991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37895e+04 -1.49992e+04 -1.23180e+05 3.06950e+04 -9.24850e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 -1.47177e+01 1.97316e-04 DD step 11289999 load imb.: force 2.1% Step Time Lambda 11290000 225800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89177e+03 1.19766e+04 1.91849e+01 6.99064e+01 -8.90489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42891e+04 -1.50294e+04 -1.23410e+05 3.07190e+04 -9.26910e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 9.36645e+01 1.93934e-04 DD step 11294999 load imb.: force 3.7% Step Time Lambda 11295000 225900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09535e+03 1.19192e+04 7.61067e+00 8.49897e+01 -8.93103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45858e+04 -1.50166e+04 -1.23806e+05 3.06302e+04 -9.31753e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 3.14482e+01 1.92451e-04 DD step 11299999 load imb.: force 1.4% Step Time Lambda 11300000 226000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14007e+03 1.19831e+04 1.77933e+01 5.27226e+01 -8.98721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39426e+04 -1.51726e+04 -1.23794e+05 3.09231e+04 -9.28705e+04 Temperature Pressure (bar) Constr. rmsd 3.02864e+02 -3.93400e+01 2.01220e-04 DD step 11304999 load imb.: force 2.7% Step Time Lambda 11305000 226100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16932e+03 1.18535e+04 1.45063e+01 4.37067e+01 -8.93749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37242e+04 -1.48861e+04 -1.22904e+05 3.07413e+04 -9.21629e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -8.06637e+01 2.04919e-04 DD step 11309999 load imb.: force 1.5% Step Time Lambda 11310000 226200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14479e+03 1.18244e+04 1.66470e+01 4.79471e+01 -8.91423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37738e+04 -1.50275e+04 -1.22910e+05 3.11823e+04 -9.17275e+04 Temperature Pressure (bar) Constr. rmsd 3.05403e+02 4.14112e+01 2.11000e-04 DD step 11314999 load imb.: force 2.2% Step Time Lambda 11315000 226300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96054e+03 1.20129e+04 7.59472e+00 9.54720e+01 -8.93673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39666e+04 -1.50816e+04 -1.23339e+05 3.06269e+04 -9.27120e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 3.63931e+01 1.94403e-04 DD step 11319999 load imb.: force 3.8% Step Time Lambda 11320000 226400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09555e+03 1.19475e+04 1.73558e+01 6.15652e+01 -8.85903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35449e+04 -1.49921e+04 -1.22005e+05 3.06563e+04 -9.13491e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 -8.19794e+00 1.91394e-04 DD step 11324999 load imb.: force 2.6% Step Time Lambda 11325000 226500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88210e+03 1.19973e+04 2.12842e+01 4.86629e+01 -8.92339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43659e+04 -1.49151e+04 -1.23566e+05 3.06864e+04 -9.28792e+04 Temperature Pressure (bar) Constr. rmsd 3.00546e+02 1.43189e+02 2.04091e-04 DD step 11329999 load imb.: force 2.7% Step Time Lambda 11330000 226600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09258e+03 1.17308e+04 1.95469e+01 5.41770e+01 -8.89640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40387e+04 -1.48705e+04 -1.22976e+05 3.14711e+04 -9.15050e+04 Temperature Pressure (bar) Constr. rmsd 3.08231e+02 1.19622e+02 2.07401e-04 DD step 11334999 load imb.: force 1.7% Step Time Lambda 11335000 226700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00557e+03 1.17995e+04 1.57013e+01 5.02309e+01 -8.93696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39584e+04 -1.49411e+04 -1.23398e+05 3.10297e+04 -9.23684e+04 Temperature Pressure (bar) Constr. rmsd 3.03908e+02 -6.66278e+00 2.03104e-04 DD step 11339999 load imb.: force 1.7% Step Time Lambda 11340000 226800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89840e+03 1.20006e+04 2.70185e+01 5.60318e+01 -8.89061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42897e+04 -1.50724e+04 -1.23286e+05 3.05322e+04 -9.27540e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 -1.12648e+01 2.01498e-04 DD step 11344999 load imb.: force 2.4% Step Time Lambda 11345000 226900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08150e+03 1.18675e+04 1.69132e+01 6.42623e+01 -8.88065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45995e+04 -1.50832e+04 -1.23459e+05 3.09069e+04 -9.25521e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 2.34437e+01 1.86902e-04 DD step 11349999 load imb.: force 5.9% Step Time Lambda 11350000 227000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93872e+03 1.19402e+04 2.37669e+01 4.40916e+01 -8.88731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42188e+04 -1.50624e+04 -1.23208e+05 3.07705e+04 -9.24371e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 4.09426e+01 2.03669e-04 DD step 11354999 load imb.: force 3.2% Step Time Lambda 11355000 227100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99460e+03 1.18689e+04 2.57647e+01 5.79809e+01 -8.85968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40978e+04 -1.49422e+04 -1.22690e+05 3.10167e+04 -9.16729e+04 Temperature Pressure (bar) Constr. rmsd 3.03781e+02 4.05521e+01 2.12695e-04 DD step 11359999 load imb.: force 2.5% Step Time Lambda 11360000 227200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11148e+03 1.17240e+04 1.15441e+01 4.78088e+01 -8.94866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31923e+04 -1.49061e+04 -1.22690e+05 3.05917e+04 -9.20985e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 4.93837e+00 1.98996e-04 DD step 11364999 load imb.: force 3.1% Step Time Lambda 11365000 227300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07351e+03 1.18411e+04 1.33918e+01 4.99231e+01 -8.90541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37306e+04 -1.48531e+04 -1.22660e+05 3.04493e+04 -9.22107e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 1.38455e+00 1.87024e-04 DD step 11369999 load imb.: force 2.8% Step Time Lambda 11370000 227400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99685e+03 1.19813e+04 1.57995e+01 4.56331e+01 -8.94782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40383e+04 -1.50406e+04 -1.23518e+05 3.09356e+04 -9.25819e+04 Temperature Pressure (bar) Constr. rmsd 3.02986e+02 -1.37787e+01 2.06315e-04 DD step 11374999 load imb.: force 2.5% Step Time Lambda 11375000 227500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05040e+03 1.18427e+04 2.47931e+01 6.80141e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42956e+04 -1.50539e+04 -1.23555e+05 3.01963e+04 -9.33591e+04 Temperature Pressure (bar) Constr. rmsd 2.95746e+02 4.73246e+01 1.87457e-04 DD step 11379999 load imb.: force 4.4% Step Time Lambda 11380000 227600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81775e+03 1.17773e+04 7.77431e+00 7.86832e+01 -8.96590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36751e+04 -1.48230e+04 -1.23476e+05 3.08030e+04 -9.26725e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 3.45934e+01 1.88536e-04 DD step 11384999 load imb.: force 3.6% Step Time Lambda 11385000 227700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98103e+03 1.19367e+04 1.13345e+01 6.90255e+01 -8.92316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37171e+04 -1.49570e+04 -1.22908e+05 3.03653e+04 -9.25423e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 -1.08234e+02 1.94491e-04 DD step 11389999 load imb.: force 3.4% Step Time Lambda 11390000 227800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06004e+03 1.19181e+04 1.77912e+01 4.75639e+01 -8.91293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41461e+04 -1.50102e+04 -1.23242e+05 3.02327e+04 -9.30094e+04 Temperature Pressure (bar) Constr. rmsd 2.96102e+02 -3.35181e+00 2.14491e-04 DD step 11394999 load imb.: force 3.5% Step Time Lambda 11395000 227900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97779e+03 1.18305e+04 2.27765e+01 6.83324e+01 -8.87849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40167e+04 -1.49728e+04 -1.22875e+05 3.11728e+04 -9.17022e+04 Temperature Pressure (bar) Constr. rmsd 3.05310e+02 -1.04611e+01 1.98208e-04 DD step 11399999 load imb.: force 2.6% Step Time Lambda 11400000 228000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96377e+03 1.17800e+04 2.74302e+01 5.19029e+01 -8.95254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43014e+04 -1.50925e+04 -1.24096e+05 3.02941e+04 -9.38021e+04 Temperature Pressure (bar) Constr. rmsd 2.96704e+02 1.29482e+01 1.91192e-04 Writing checkpoint, step 11401585 at Sat Mar 7 07:19:23 2015 DD step 11404999 load imb.: force 4.2% Step Time Lambda 11405000 228100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09917e+03 1.19985e+04 2.54439e+01 5.43407e+01 -8.89611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42124e+04 -1.49274e+04 -1.22923e+05 3.04897e+04 -9.24338e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 3.70845e+01 1.92951e-04 DD step 11409999 load imb.: force 3.0% Step Time Lambda 11410000 228200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99149e+03 1.19941e+04 1.26575e+01 5.65310e+01 -8.92347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44273e+04 -1.51037e+04 -1.23711e+05 3.10099e+04 -9.27012e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 4.64413e+01 1.93484e-04 DD step 11414999 load imb.: force 4.6% Step Time Lambda 11415000 228300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94287e+03 1.19606e+04 2.04806e+01 4.84776e+01 -8.93909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37592e+04 -1.49938e+04 -1.23172e+05 3.12017e+04 -9.19699e+04 Temperature Pressure (bar) Constr. rmsd 3.05593e+02 -3.22448e+01 1.98274e-04 DD step 11419999 load imb.: force 3.4% Step Time Lambda 11420000 228400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17558e+03 1.18153e+04 1.89732e+01 6.39530e+01 -8.91142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35010e+04 -1.50890e+04 -1.22630e+05 3.03683e+04 -9.22622e+04 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 6.28269e+00 1.91843e-04 DD step 11424999 load imb.: force 1.8% Step Time Lambda 11425000 228500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17254e+03 1.17932e+04 2.11012e+01 4.43709e+01 -8.91978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37424e+04 -1.49512e+04 -1.22860e+05 3.07094e+04 -9.21509e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 4.43878e+01 2.06684e-04 DD step 11429999 load imb.: force 3.3% Step Time Lambda 11430000 228600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07050e+03 1.17016e+04 1.43525e+01 6.15233e+01 -8.94964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41478e+04 -1.48495e+04 -1.23646e+05 3.06261e+04 -9.30196e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 1.60056e+01 2.02479e-04 DD step 11434999 load imb.: force 4.4% Step Time Lambda 11435000 228700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96214e+03 1.17577e+04 1.61186e+01 4.33895e+01 -8.91520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36740e+04 -1.50206e+04 -1.23067e+05 3.04465e+04 -9.26209e+04 Temperature Pressure (bar) Constr. rmsd 2.98196e+02 2.67808e+01 1.91420e-04 DD step 11439999 load imb.: force 2.8% Step Time Lambda 11440000 228800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12677e+03 1.16505e+04 8.20685e+00 8.18572e+01 -8.90447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37004e+04 -1.48472e+04 -1.22725e+05 3.08418e+04 -9.18831e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 1.14335e+02 2.06468e-04 DD step 11444999 load imb.: force 2.5% Step Time Lambda 11445000 228900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01540e+03 1.20411e+04 8.52404e+00 5.98462e+01 -8.97158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43143e+04 -1.51574e+04 -1.24063e+05 3.08015e+04 -9.32612e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 -2.91140e+00 1.91898e-04 DD step 11449999 load imb.: force 1.5% Step Time Lambda 11450000 229000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09844e+03 1.19974e+04 1.14992e+01 7.32807e+01 -8.89831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45889e+04 -1.49740e+04 -1.23365e+05 3.10394e+04 -9.23259e+04 Temperature Pressure (bar) Constr. rmsd 3.04003e+02 6.17911e+01 1.95918e-04 DD step 11454999 load imb.: force 4.0% Step Time Lambda 11455000 229100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88473e+03 1.19546e+04 6.49252e+00 5.62493e+01 -8.92864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41673e+04 -1.49765e+04 -1.23528e+05 3.06885e+04 -9.28397e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 -8.30160e+01 1.90647e-04 DD step 11459999 load imb.: force 2.7% Step Time Lambda 11460000 229200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16575e+03 1.17350e+04 1.56485e+01 6.74929e+01 -8.94208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36817e+04 -1.49175e+04 -1.23036e+05 3.06986e+04 -9.23376e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 6.95570e+01 1.93570e-04 DD step 11464999 load imb.: force 2.3% Step Time Lambda 11465000 229300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85554e+03 1.20546e+04 1.94277e+01 4.70380e+01 -8.94000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37801e+04 -1.50391e+04 -1.23243e+05 3.06854e+04 -9.25572e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 1.84498e+01 2.01696e-04 DD step 11469999 load imb.: force 4.7% Step Time Lambda 11470000 229400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90312e+03 1.20425e+04 1.38020e+01 5.11101e+01 -8.88057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41879e+04 -1.50489e+04 -1.23032e+05 3.06775e+04 -9.23544e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 5.95146e+01 2.01245e-04 DD step 11474999 load imb.: force 2.8% Step Time Lambda 11475000 229500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14436e+03 1.19467e+04 1.48673e+01 6.38997e+01 -8.95377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41586e+04 -1.50469e+04 -1.23573e+05 3.04010e+04 -9.31723e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 3.43037e+00 1.89982e-04 DD step 11479999 load imb.: force 2.4% Step Time Lambda 11480000 229600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04260e+03 1.17514e+04 2.28789e+01 3.78535e+01 -8.96262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38288e+04 -1.50167e+04 -1.23617e+05 3.08876e+04 -9.27295e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 -5.13897e+00 1.98292e-04 DD step 11484999 load imb.: force 3.2% Step Time Lambda 11485000 229700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08116e+03 1.18320e+04 1.10347e+01 6.45388e+01 -8.99955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38718e+04 -1.49648e+04 -1.23843e+05 3.05664e+04 -9.32770e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 -9.79854e+01 1.96401e-04 DD step 11489999 load imb.: force 4.1% Step Time Lambda 11490000 229800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98381e+03 1.17765e+04 1.59176e+01 6.17687e+01 -8.97174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37935e+04 -1.49182e+04 -1.23591e+05 3.08449e+04 -9.27463e+04 Temperature Pressure (bar) Constr. rmsd 3.02098e+02 1.34156e+02 1.94479e-04 DD step 11494999 load imb.: force 3.1% Step Time Lambda 11495000 229900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11548e+03 1.17797e+04 1.02861e+01 7.44008e+01 -8.93170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37995e+04 -1.50495e+04 -1.23186e+05 3.08452e+04 -9.23409e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -5.95938e+01 1.99290e-04 DD step 11499999 load imb.: force 5.2% Step Time Lambda 11500000 230000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93456e+03 1.17491e+04 8.61065e+00 5.66383e+01 -8.93302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34803e+04 -1.50301e+04 -1.23092e+05 3.10756e+04 -9.20161e+04 Temperature Pressure (bar) Constr. rmsd 3.04358e+02 3.27855e+01 1.93707e-04 DD step 11504999 load imb.: force 3.2% Step Time Lambda 11505000 230100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01214e+03 1.18065e+04 1.18880e+01 6.68582e+01 -8.90331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41830e+04 -1.50653e+04 -1.23384e+05 3.03829e+04 -9.30012e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 2.26750e+01 2.01930e-04 DD step 11509999 load imb.: force 3.1% Step Time Lambda 11510000 230200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05976e+03 1.20413e+04 1.71067e+01 8.71958e+01 -8.95601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40939e+04 -1.49790e+04 -1.23428e+05 3.10460e+04 -9.23816e+04 Temperature Pressure (bar) Constr. rmsd 3.04068e+02 2.25995e+01 2.02290e-04 DD step 11514999 load imb.: force 3.2% Step Time Lambda 11515000 230300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19499e+03 1.18223e+04 2.02666e+01 5.06166e+01 -8.96777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34615e+04 -1.50357e+04 -1.23087e+05 3.06801e+04 -9.24066e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 -5.35464e+01 1.91988e-04 DD step 11519999 load imb.: force 4.0% Step Time Lambda 11520000 230400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10374e+03 1.21278e+04 1.19380e+01 9.47324e+01 -8.90764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44561e+04 -1.50626e+04 -1.23257e+05 3.11285e+04 -9.21284e+04 Temperature Pressure (bar) Constr. rmsd 3.04876e+02 -2.16408e+01 1.95201e-04 DD step 11524999 load imb.: force 4.3% Step Time Lambda 11525000 230500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10424e+03 1.18834e+04 1.05331e+01 6.91011e+01 -8.86224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46520e+04 -1.51809e+04 -1.23388e+05 3.04453e+04 -9.29427e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 -1.49583e+01 1.92611e-04 DD step 11529999 load imb.: force 2.9% Step Time Lambda 11530000 230600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11848e+03 1.18097e+04 2.28411e+01 6.21559e+01 -8.97426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33581e+04 -1.49301e+04 -1.23018e+05 3.06062e+04 -9.24115e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 -1.56188e+01 2.11459e-04 DD step 11534999 load imb.: force 3.6% Step Time Lambda 11535000 230700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21055e+03 1.17999e+04 2.75359e+01 7.90309e+01 -8.94485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45296e+04 -1.50964e+04 -1.23958e+05 3.07752e+04 -9.31824e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 -4.88306e+00 1.95842e-04 DD step 11539999 load imb.: force 3.0% Step Time Lambda 11540000 230800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07774e+03 1.20613e+04 1.51643e+01 5.21954e+01 -8.92643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42013e+04 -1.50569e+04 -1.23316e+05 3.04481e+04 -9.28680e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 -5.96591e+01 1.95154e-04 DD step 11544999 load imb.: force 4.6% Step Time Lambda 11545000 230900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09278e+03 1.17586e+04 1.99785e+01 7.96631e+01 -8.96698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34934e+04 -1.50224e+04 -1.23235e+05 3.05311e+04 -9.27035e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 -2.71460e+01 1.93085e-04 DD step 11549999 load imb.: force 3.0% Step Time Lambda 11550000 231000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00634e+03 1.19557e+04 1.35543e+01 5.88886e+01 -8.91989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41025e+04 -1.49014e+04 -1.23168e+05 3.06933e+04 -9.24750e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 -1.28338e+01 2.00066e-04 DD step 11554999 load imb.: force 3.2% Step Time Lambda 11555000 231100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03800e+03 1.18506e+04 8.72540e+00 6.61496e+01 -8.93359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36502e+04 -1.49753e+04 -1.22998e+05 3.10142e+04 -9.19837e+04 Temperature Pressure (bar) Constr. rmsd 3.03757e+02 8.89354e+01 2.00275e-04 DD step 11559999 load imb.: force 4.9% Step Time Lambda 11560000 231200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97316e+03 1.17695e+04 2.12693e+01 5.17759e+01 -8.92005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36723e+04 -1.49309e+04 -1.22988e+05 3.03982e+04 -9.25898e+04 Temperature Pressure (bar) Constr. rmsd 2.97723e+02 -1.21121e+02 1.83211e-04 DD step 11564999 load imb.: force 1.7% Step Time Lambda 11565000 231300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93505e+03 1.19401e+04 3.37998e+01 7.72573e+01 -8.95614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42857e+04 -1.49794e+04 -1.23840e+05 3.16346e+04 -9.22056e+04 Temperature Pressure (bar) Constr. rmsd 3.09833e+02 1.75290e+01 1.99554e-04 DD step 11569999 load imb.: force 3.2% Step Time Lambda 11570000 231400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04741e+03 1.17447e+04 1.19045e+01 3.94646e+01 -8.92491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38102e+04 -1.49240e+04 -1.23140e+05 3.05259e+04 -9.26139e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 -6.95541e+01 1.87011e-04 DD step 11574999 load imb.: force 2.3% Step Time Lambda 11575000 231500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81212e+03 1.18378e+04 1.55459e+01 6.53907e+01 -8.94278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37387e+04 -1.48657e+04 -1.23301e+05 3.06919e+04 -9.26094e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 -1.39754e+02 2.03705e-04 DD step 11579999 load imb.: force 2.5% Step Time Lambda 11580000 231600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18271e+03 1.19782e+04 1.70567e+01 8.25772e+01 -8.92179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46273e+04 -1.51603e+04 -1.23745e+05 3.05806e+04 -9.31644e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -1.64407e+01 2.08933e-04 DD step 11584999 load imb.: force 2.2% Step Time Lambda 11585000 231700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99349e+03 1.21094e+04 2.70608e+01 6.58684e+01 -8.96696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40343e+04 -1.50827e+04 -1.23591e+05 3.08112e+04 -9.27795e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 3.32602e+01 1.97506e-04 DD step 11589999 load imb.: force 4.8% Step Time Lambda 11590000 231800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24142e+03 1.17473e+04 2.14972e+01 5.88662e+01 -8.92124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34408e+04 -1.50522e+04 -1.22636e+05 3.10121e+04 -9.16242e+04 Temperature Pressure (bar) Constr. rmsd 3.03736e+02 4.21896e+01 2.06371e-04 DD step 11594999 load imb.: force 1.6% Step Time Lambda 11595000 231900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07847e+03 1.22584e+04 2.34766e+01 7.16432e+01 -8.92099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47218e+04 -1.52424e+04 -1.23742e+05 3.06295e+04 -9.31126e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 1.32649e+01 2.05281e-04 DD step 11599999 load imb.: force 3.2% Step Time Lambda 11600000 232000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09690e+03 1.19707e+04 1.04799e+01 8.41670e+01 -8.92366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44455e+04 -1.50666e+04 -1.23587e+05 3.05779e+04 -9.30086e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 1.12870e+01 1.84944e-04 Writing checkpoint, step 11600930 at Sat Mar 7 07:34:23 2015 DD step 11604999 load imb.: force 4.0% Step Time Lambda 11605000 232100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89017e+03 1.22312e+04 1.09225e+01 5.75396e+01 -8.94821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42383e+04 -1.51676e+04 -1.23698e+05 3.06611e+04 -9.30370e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -3.75591e+01 2.01620e-04 DD step 11609999 load imb.: force 2.9% Step Time Lambda 11610000 232200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06362e+03 1.18249e+04 1.59839e+01 6.39744e+01 -8.89181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.50893e+04 -1.23069e+05 3.03908e+04 -9.26786e+04 Temperature Pressure (bar) Constr. rmsd 2.97651e+02 -9.89175e+00 1.87617e-04 DD step 11614999 load imb.: force 3.6% Step Time Lambda 11615000 232300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02306e+03 1.20207e+04 1.57301e+01 6.25402e+01 -8.92518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41193e+04 -1.51808e+04 -1.23430e+05 3.05007e+04 -9.29291e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 -1.89327e+01 1.91036e-04 DD step 11619999 load imb.: force 3.1% Step Time Lambda 11620000 232400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14195e+03 1.18127e+04 1.17040e+01 5.12975e+01 -8.95198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36983e+04 -1.49627e+04 -1.23163e+05 3.08241e+04 -9.23390e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 -1.49882e+01 1.94060e-04 DD step 11624999 load imb.: force 4.0% Step Time Lambda 11625000 232500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00023e+03 1.21360e+04 2.50716e+01 4.03774e+01 -8.93621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45336e+04 -1.51610e+04 -1.23855e+05 3.09860e+04 -9.28690e+04 Temperature Pressure (bar) Constr. rmsd 3.03480e+02 -1.31625e+01 2.16186e-04 DD step 11629999 load imb.: force 2.9% Step Time Lambda 11630000 232600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05976e+03 1.22275e+04 2.47859e+01 5.22096e+01 -8.91081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42799e+04 -1.51535e+04 -1.23177e+05 3.09555e+04 -9.22217e+04 Temperature Pressure (bar) Constr. rmsd 3.03182e+02 -6.01499e+01 2.02242e-04 DD step 11634999 load imb.: force 3.5% Step Time Lambda 11635000 232700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77667e+03 1.19728e+04 3.17300e+01 4.93460e+01 -8.87966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35185e+04 -1.47746e+04 -1.22259e+05 3.05206e+04 -9.17385e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 -1.74694e+01 1.95388e-04 DD step 11639999 load imb.: force 2.7% Step Time Lambda 11640000 232800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89417e+03 1.18914e+04 2.19077e+01 5.11371e+01 -8.93967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45441e+04 -1.50257e+04 -1.24108e+05 3.01417e+04 -9.39662e+04 Temperature Pressure (bar) Constr. rmsd 2.95211e+02 8.62747e+01 1.93233e-04 DD step 11644999 load imb.: force 4.5% Step Time Lambda 11645000 232900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27621e+03 1.20419e+04 2.09167e+01 4.19714e+01 -8.91681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41620e+04 -1.51271e+04 -1.23076e+05 3.06256e+04 -9.24506e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -8.58992e+01 1.92111e-04 DD step 11649999 load imb.: force 4.8% Step Time Lambda 11650000 233000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98093e+03 1.18501e+04 1.82301e+01 6.72158e+01 -8.99269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36628e+04 -1.49272e+04 -1.23600e+05 3.02923e+04 -9.33080e+04 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 1.68678e+01 1.86947e-04 DD step 11654999 load imb.: force 3.7% Step Time Lambda 11655000 233100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02553e+03 1.19825e+04 1.59449e+01 6.69070e+01 -8.93103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39159e+04 -1.50397e+04 -1.23175e+05 3.07686e+04 -9.24063e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 1.07669e+01 1.93165e-04 DD step 11659999 load imb.: force 2.7% Step Time Lambda 11660000 233200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20541e+03 1.19141e+04 1.74126e+01 7.21515e+01 -8.93374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47684e+04 -1.51971e+04 -1.24094e+05 3.05913e+04 -9.35025e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 9.05144e+01 2.01602e-04 DD step 11664999 load imb.: force 2.6% Step Time Lambda 11665000 233300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33371e+03 1.18116e+04 1.79913e+01 7.57032e+01 -8.96994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32429e+04 -1.50941e+04 -1.22797e+05 3.04221e+04 -9.23753e+04 Temperature Pressure (bar) Constr. rmsd 2.97958e+02 -1.12320e+01 1.89332e-04 DD step 11669999 load imb.: force 2.6% Step Time Lambda 11670000 233400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03262e+03 1.19935e+04 1.93431e+01 4.67213e+01 -8.95151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41109e+04 -1.51281e+04 -1.23662e+05 3.11380e+04 -9.25239e+04 Temperature Pressure (bar) Constr. rmsd 3.04969e+02 2.12071e+01 2.06966e-04 DD step 11674999 load imb.: force 4.2% Step Time Lambda 11675000 233500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25110e+03 1.17875e+04 1.74633e+01 4.03077e+01 -8.95074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36948e+04 -1.50389e+04 -1.23145e+05 3.06086e+04 -9.25361e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 -2.37714e+01 1.90622e-04 DD step 11679999 load imb.: force 3.6% Step Time Lambda 11680000 233600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10833e+03 1.18897e+04 1.52276e+01 5.27419e+01 -9.00804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39107e+04 -1.49917e+04 -1.23917e+05 3.07500e+04 -9.31669e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 -5.13955e+01 1.89963e-04 DD step 11684999 load imb.: force 2.7% Step Time Lambda 11685000 233700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27414e+03 1.17675e+04 1.26690e+01 5.17378e+01 -8.94883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36944e+04 -1.50269e+04 -1.23104e+05 3.09019e+04 -9.22017e+04 Temperature Pressure (bar) Constr. rmsd 3.02656e+02 2.89709e+01 2.07429e-04 DD step 11689999 load imb.: force 3.6% Step Time Lambda 11690000 233800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14631e+03 1.19594e+04 1.22634e+01 4.31196e+01 -8.94689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45052e+04 -1.50796e+04 -1.23893e+05 3.06116e+04 -9.32810e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 1.17079e+02 2.03801e-04 DD step 11694999 load imb.: force 2.5% Step Time Lambda 11695000 233900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98864e+03 1.17535e+04 1.87125e+01 4.95710e+01 -8.93655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39164e+04 -1.49696e+04 -1.23441e+05 3.06343e+04 -9.28067e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 -5.05903e+01 1.98180e-04 DD step 11699999 load imb.: force 2.4% Step Time Lambda 11700000 234000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14969e+03 1.20943e+04 1.18287e+01 7.85158e+01 -8.93490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41348e+04 -1.50966e+04 -1.23246e+05 3.04192e+04 -9.28269e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 1.62277e+01 1.99697e-04 DD step 11704999 load imb.: force 2.3% Step Time Lambda 11705000 234100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21450e+03 1.17448e+04 3.06932e+01 5.26338e+01 -8.96841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32253e+04 -1.51399e+04 -1.23007e+05 3.09166e+04 -9.20900e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 -4.59597e+01 1.95872e-04 DD step 11709999 load imb.: force 2.3% Step Time Lambda 11710000 234200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94786e+03 1.17730e+04 2.60362e+01 4.67297e+01 -8.92746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44418e+04 -1.49200e+04 -1.23843e+05 3.04171e+04 -9.34256e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 4.31430e+01 1.80464e-04 DD step 11714999 load imb.: force 2.8% Step Time Lambda 11715000 234300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18902e+03 1.18368e+04 1.34891e+01 5.35443e+01 -8.95054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39376e+04 -1.50460e+04 -1.23396e+05 3.06418e+04 -9.27543e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -3.57140e+00 1.95889e-04 DD step 11719999 load imb.: force 2.5% Step Time Lambda 11720000 234400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04196e+03 1.18907e+04 1.53398e+01 8.83404e+01 -8.92261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42834e+04 -1.49955e+04 -1.23469e+05 3.06293e+04 -9.28395e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -1.91273e+01 1.86248e-04 DD step 11724999 load imb.: force 3.5% Step Time Lambda 11725000 234500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07713e+03 1.20342e+04 1.21864e+01 5.70525e+01 -8.90930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45639e+04 -1.50740e+04 -1.23550e+05 3.01400e+04 -9.34103e+04 Temperature Pressure (bar) Constr. rmsd 2.95195e+02 -2.44802e+01 2.00291e-04 DD step 11729999 load imb.: force 2.6% Step Time Lambda 11730000 234600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09383e+03 1.16159e+04 8.57192e+00 5.52618e+01 -8.92536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35005e+04 -1.48511e+04 -1.22832e+05 3.10125e+04 -9.18191e+04 Temperature Pressure (bar) Constr. rmsd 3.03740e+02 3.91783e+01 1.89467e-04 DD step 11734999 load imb.: force 3.4% Step Time Lambda 11735000 234700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02083e+03 1.17020e+04 1.26304e+01 5.34769e+01 -8.97500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34428e+04 -1.49662e+04 -1.23370e+05 3.09093e+04 -9.24608e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 3.85378e+01 2.00081e-04 DD step 11739999 load imb.: force 3.4% Step Time Lambda 11740000 234800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08209e+03 1.19203e+04 1.11294e+01 5.44888e+01 -8.91850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41133e+04 -1.51258e+04 -1.23356e+05 3.06080e+04 -9.27480e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 5.23857e+01 1.96253e-04 DD step 11744999 load imb.: force 3.8% Step Time Lambda 11745000 234900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12225e+03 1.19491e+04 1.31933e+01 7.99505e+01 -8.93268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38220e+04 -1.50231e+04 -1.23007e+05 3.08677e+04 -9.21397e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 1.76208e+01 1.92793e-04 DD step 11749999 load imb.: force 2.7% Step Time Lambda 11750000 235000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99605e+03 1.18476e+04 1.26715e+01 4.82086e+01 -8.91998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42100e+04 -1.51076e+04 -1.23613e+05 3.06905e+04 -9.29225e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 -9.13598e+01 2.00954e-04 DD step 11754999 load imb.: force 4.0% Step Time Lambda 11755000 235100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97530e+03 1.19118e+04 3.92038e+01 6.32743e+01 -8.95708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42988e+04 -1.50898e+04 -1.23970e+05 3.03561e+04 -9.36138e+04 Temperature Pressure (bar) Constr. rmsd 2.97311e+02 3.72202e+00 1.89632e-04 DD step 11759999 load imb.: force 1.6% Step Time Lambda 11760000 235200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12000e+03 1.18148e+04 2.26423e+01 4.10754e+01 -8.86628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34482e+04 -1.50272e+04 -1.22140e+05 3.07541e+04 -9.13856e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 -6.63150e+01 2.06652e-04 DD step 11764999 load imb.: force 2.8% Step Time Lambda 11765000 235300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19167e+03 1.19320e+04 1.29794e+01 6.47643e+01 -8.95069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34284e+04 -1.51042e+04 -1.22838e+05 3.02884e+04 -9.25496e+04 Temperature Pressure (bar) Constr. rmsd 2.96648e+02 -1.82696e+01 1.91626e-04 DD step 11769999 load imb.: force 2.8% Step Time Lambda 11770000 235400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01540e+03 1.17699e+04 1.58134e+01 5.98039e+01 -8.93998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38806e+04 -1.50955e+04 -1.23515e+05 3.09508e+04 -9.25642e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 -5.25894e+01 1.97963e-04 DD step 11774999 load imb.: force 3.2% Step Time Lambda 11775000 235500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09857e+03 1.18977e+04 1.51989e+01 6.67834e+01 -8.97360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38861e+04 -1.50184e+04 -1.23562e+05 3.00622e+04 -9.35000e+04 Temperature Pressure (bar) Constr. rmsd 2.94433e+02 -5.06863e+01 1.89568e-04 DD step 11779999 load imb.: force 3.7% Step Time Lambda 11780000 235600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10196e+03 1.17620e+04 9.91044e+00 7.20631e+01 -8.94416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31093e+04 -1.48182e+04 -1.22423e+05 3.08789e+04 -9.15443e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 -5.62210e+01 1.94570e-04 DD step 11784999 load imb.: force 3.1% Step Time Lambda 11785000 235700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10315e+03 1.17654e+04 1.83342e+01 5.18222e+01 -8.96542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40120e+04 -1.50723e+04 -1.23800e+05 3.06444e+04 -9.31553e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 -1.15252e+01 1.95291e-04 DD step 11789999 load imb.: force 3.3% Step Time Lambda 11790000 235800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07447e+03 1.18070e+04 1.94442e+01 5.93721e+01 -8.97448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40474e+04 -1.51295e+04 -1.23961e+05 3.08693e+04 -9.30921e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 -1.17208e+01 1.90918e-04 DD step 11794999 load imb.: force 2.8% Step Time Lambda 11795000 235900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00078e+03 1.19369e+04 9.25580e+00 5.96725e+01 -8.95127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41206e+04 -1.50479e+04 -1.23675e+05 3.04097e+04 -9.32649e+04 Temperature Pressure (bar) Constr. rmsd 2.97836e+02 3.38219e+01 2.01754e-04 DD step 11799999 load imb.: force 2.6% Step Time Lambda 11800000 236000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02163e+03 1.18279e+04 9.56220e+00 8.70361e+01 -8.96768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34695e+04 -1.49012e+04 -1.23101e+05 3.03408e+04 -9.27606e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 -4.42761e+01 1.89405e-04 Writing checkpoint, step 11800320 at Sat Mar 7 07:49:23 2015 DD step 11804999 load imb.: force 2.6% Step Time Lambda 11805000 236100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05937e+03 1.20336e+04 9.08761e+00 6.92302e+01 -8.92187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41860e+04 -1.50712e+04 -1.23305e+05 3.10558e+04 -9.22489e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 -2.59495e+00 1.90119e-04 DD step 11809999 load imb.: force 4.3% Step Time Lambda 11810000 236200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23076e+03 1.19247e+04 1.29950e+01 6.90360e+01 -8.92637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39087e+04 -1.52586e+04 -1.23193e+05 3.03032e+04 -9.28902e+04 Temperature Pressure (bar) Constr. rmsd 2.96793e+02 3.70219e+01 1.95473e-04 DD step 11814999 load imb.: force 3.0% Step Time Lambda 11815000 236300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09950e+03 1.18856e+04 9.93738e+00 5.55273e+01 -8.97984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33609e+04 -1.50549e+04 -1.23164e+05 3.03831e+04 -9.27804e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 -7.18764e+01 1.96225e-04 DD step 11819999 load imb.: force 1.6% Step Time Lambda 11820000 236400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99708e+03 1.17078e+04 1.12931e+01 4.46227e+01 -8.92524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36146e+04 -1.49489e+04 -1.23055e+05 3.02405e+04 -9.28146e+04 Temperature Pressure (bar) Constr. rmsd 2.96179e+02 -5.10719e+00 1.87882e-04 DD step 11824999 load imb.: force 3.5% Step Time Lambda 11825000 236500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12010e+03 1.19893e+04 2.47216e+01 3.42496e+01 -8.91659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43554e+04 -1.50785e+04 -1.23431e+05 3.06628e+04 -9.27686e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 7.33701e+01 1.93629e-04 DD step 11829999 load imb.: force 3.3% Step Time Lambda 11830000 236600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17549e+03 1.17909e+04 1.51203e+01 4.94302e+01 -8.95965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48089e+04 -1.50796e+04 -1.24454e+05 3.06460e+04 -9.38080e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 5.25618e+01 1.97636e-04 DD step 11834999 load imb.: force 2.5% Step Time Lambda 11835000 236700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08573e+03 1.20603e+04 1.35199e+01 7.44987e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41139e+04 -1.51405e+04 -1.23339e+05 2.99688e+04 -9.33699e+04 Temperature Pressure (bar) Constr. rmsd 2.93518e+02 -2.96243e+01 1.98540e-04 DD step 11839999 load imb.: force 2.9% Step Time Lambda 11840000 236800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15577e+03 1.18649e+04 2.33790e+01 6.25676e+01 -8.87291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42287e+04 -1.50469e+04 -1.22898e+05 3.03219e+04 -9.25761e+04 Temperature Pressure (bar) Constr. rmsd 2.96976e+02 -1.71023e+01 1.93248e-04 DD step 11844999 load imb.: force 3.0% Step Time Lambda 11845000 236900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23647e+03 1.17760e+04 2.06692e+01 5.57044e+01 -8.92275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38837e+04 -1.50532e+04 -1.23075e+05 3.07430e+04 -9.23324e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 1.05157e+01 1.93208e-04 DD step 11849999 load imb.: force 2.4% Step Time Lambda 11850000 237000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06115e+03 1.23455e+04 1.40139e+01 8.96513e+01 -8.93572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49341e+04 -1.52043e+04 -1.23985e+05 3.14253e+04 -9.25600e+04 Temperature Pressure (bar) Constr. rmsd 3.07783e+02 9.76516e+01 2.14139e-04 DD step 11854999 load imb.: force 3.7% Step Time Lambda 11855000 237100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15633e+03 1.19664e+04 1.25450e+01 4.68855e+01 -8.92970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36139e+04 -1.48010e+04 -1.22530e+05 3.09501e+04 -9.15797e+04 Temperature Pressure (bar) Constr. rmsd 3.03129e+02 -1.88897e+01 2.02524e-04 DD step 11859999 load imb.: force 5.8% Step Time Lambda 11860000 237200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22374e+03 1.20751e+04 1.02046e+01 4.53528e+01 -8.91295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.51726e+04 -1.23464e+05 3.07183e+04 -9.27459e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 3.59485e+01 1.96132e-04 DD step 11864999 load imb.: force 1.5% Step Time Lambda 11865000 237300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05909e+03 1.17415e+04 1.09539e+01 5.74458e+01 -8.98619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35232e+04 -1.49375e+04 -1.23454e+05 3.04570e+04 -9.29966e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 3.27467e+00 2.05294e-04 DD step 11869999 load imb.: force 1.4% Step Time Lambda 11870000 237400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97624e+03 1.17723e+04 8.40045e+00 5.76245e+01 -8.91168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39333e+04 -1.49891e+04 -1.23224e+05 3.06466e+04 -9.25779e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 2.52961e+01 2.06552e-04 DD step 11874999 load imb.: force 2.8% Step Time Lambda 11875000 237500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17885e+03 1.20051e+04 1.62362e+01 6.43327e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36795e+04 -1.51721e+04 -1.22739e+05 3.08180e+04 -9.19205e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 -5.24691e+01 2.00844e-04 DD step 11879999 load imb.: force 1.1% Step Time Lambda 11880000 237600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88833e+03 1.19171e+04 1.22281e+01 6.72090e+01 -8.93266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41721e+04 -1.51426e+04 -1.23756e+05 3.06569e+04 -9.30996e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -4.49187e+01 1.92188e-04 DD step 11884999 load imb.: force 4.9% Step Time Lambda 11885000 237700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94792e+03 1.20253e+04 2.06283e+01 6.58872e+01 -8.99014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40873e+04 -1.49662e+04 -1.23895e+05 3.04877e+04 -9.34074e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 -8.98869e+01 1.95546e-04 DD step 11889999 load imb.: force 1.5% Step Time Lambda 11890000 237800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16451e+03 1.17184e+04 1.21955e+01 6.00832e+01 -8.96560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37589e+04 -1.50290e+04 -1.23489e+05 3.05672e+04 -9.29216e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 -6.22673e+01 1.86875e-04 DD step 11894999 load imb.: force 1.9% Step Time Lambda 11895000 237900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12099e+03 1.16736e+04 2.37711e+01 8.67249e+01 -8.87241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40444e+04 -1.49071e+04 -1.22771e+05 3.05177e+04 -9.22529e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 2.87857e+01 2.01078e-04 DD step 11899999 load imb.: force 3.6% Step Time Lambda 11900000 238000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27349e+03 1.18700e+04 9.22760e+00 5.05800e+01 -8.93212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39580e+04 -1.51737e+04 -1.23250e+05 3.08085e+04 -9.24411e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 -4.06374e+01 1.96409e-04 DD step 11904999 load imb.: force 5.5% Step Time Lambda 11905000 238100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93911e+03 1.18082e+04 1.81650e+01 5.41171e+01 -8.93666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34693e+04 -1.49413e+04 -1.22958e+05 3.05207e+04 -9.24370e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -1.30954e+01 1.92397e-04 DD step 11909999 load imb.: force 2.7% Step Time Lambda 11910000 238200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97125e+03 1.19868e+04 3.45761e+01 5.73509e+01 -8.93212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43357e+04 -1.51810e+04 -1.23788e+05 3.03979e+04 -9.33900e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 -2.33552e+01 1.84271e-04 DD step 11914999 load imb.: force 3.6% Step Time Lambda 11915000 238300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96696e+03 1.19204e+04 1.68591e+01 3.69717e+01 -8.88822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36349e+04 -1.49805e+04 -1.22556e+05 3.06759e+04 -9.18805e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 -5.16402e+01 1.95036e-04 DD step 11919999 load imb.: force 3.5% Step Time Lambda 11920000 238400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07439e+03 1.22340e+04 1.54726e+01 6.28089e+01 -8.94367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41065e+04 -1.51249e+04 -1.23281e+05 3.09156e+04 -9.23658e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 9.12545e+00 2.08977e-04 DD step 11924999 load imb.: force 3.3% Step Time Lambda 11925000 238500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98625e+03 1.20601e+04 8.26820e+00 6.57152e+01 -8.95097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44350e+04 -1.50150e+04 -1.23839e+05 3.06197e+04 -9.32197e+04 Temperature Pressure (bar) Constr. rmsd 2.99893e+02 1.65910e+01 2.08056e-04 DD step 11929999 load imb.: force 2.5% Step Time Lambda 11930000 238600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05802e+03 1.18073e+04 1.07631e+01 4.10500e+01 -8.95758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42175e+04 -1.49443e+04 -1.23821e+05 3.10601e+04 -9.27604e+04 Temperature Pressure (bar) Constr. rmsd 3.04206e+02 6.98630e+01 2.03823e-04 DD step 11934999 load imb.: force 3.2% Step Time Lambda 11935000 238700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88902e+03 1.18851e+04 2.69096e+01 5.10758e+01 -8.89638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39676e+04 -1.48441e+04 -1.22923e+05 3.02897e+04 -9.26338e+04 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 1.61855e+01 1.88606e-04 DD step 11939999 load imb.: force 3.2% Step Time Lambda 11940000 238800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98864e+03 1.18727e+04 1.56379e+01 4.81429e+01 -8.88897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38951e+04 -1.49284e+04 -1.22788e+05 3.05870e+04 -9.22012e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -4.47917e+01 2.02190e-04 DD step 11944999 load imb.: force 3.2% Step Time Lambda 11945000 238900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00560e+03 1.20901e+04 1.50473e+01 5.10592e+01 -8.91162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44950e+04 -1.51342e+04 -1.23584e+05 3.06965e+04 -9.28872e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -2.57585e+01 1.97983e-04 DD step 11949999 load imb.: force 2.7% Step Time Lambda 11950000 239000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17763e+03 1.19554e+04 1.60308e+01 5.94596e+01 -8.94727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42219e+04 -1.51445e+04 -1.23631e+05 3.11975e+04 -9.24330e+04 Temperature Pressure (bar) Constr. rmsd 3.05552e+02 5.27768e+01 2.01268e-04 DD step 11954999 load imb.: force 1.8% Step Time Lambda 11955000 239100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00387e+03 1.18902e+04 1.43705e+01 7.03254e+01 -8.91930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40429e+04 -1.49432e+04 -1.23200e+05 3.06145e+04 -9.25858e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 9.53409e+01 2.05366e-04 DD step 11959999 load imb.: force 2.5% Step Time Lambda 11960000 239200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93034e+03 1.20279e+04 1.15918e+01 7.00706e+01 -8.94165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39253e+04 -1.50919e+04 -1.23394e+05 3.03931e+04 -9.30007e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 1.70925e+01 1.94174e-04 DD step 11964999 load imb.: force 5.0% Step Time Lambda 11965000 239300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82431e+03 1.18153e+04 1.68598e+01 4.14163e+01 -8.92462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37213e+04 -1.49002e+04 -1.23170e+05 3.04754e+04 -9.26943e+04 Temperature Pressure (bar) Constr. rmsd 2.98479e+02 -1.84142e+02 1.96917e-04 DD step 11969999 load imb.: force 3.0% Step Time Lambda 11970000 239400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08388e+03 1.17063e+04 2.14676e+01 4.74654e+01 -8.94623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35519e+04 -1.49755e+04 -1.23131e+05 3.08735e+04 -9.22571e+04 Temperature Pressure (bar) Constr. rmsd 3.02378e+02 -8.29402e+01 1.95620e-04 DD step 11974999 load imb.: force 4.0% Step Time Lambda 11975000 239500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97815e+03 1.21173e+04 1.68404e+01 5.35750e+01 -8.95410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40780e+04 -1.51318e+04 -1.23585e+05 3.05779e+04 -9.30071e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 2.98947e+01 2.10921e-04 DD step 11979999 load imb.: force 3.8% Step Time Lambda 11980000 239600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02719e+03 1.21352e+04 1.99704e+01 4.60258e+01 -8.91645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44887e+04 -1.51541e+04 -1.23579e+05 3.06251e+04 -9.29538e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 1.18125e+01 2.06336e-04 DD step 11984999 load imb.: force 1.7% Step Time Lambda 11985000 239700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01785e+03 1.20414e+04 2.04735e+01 4.94972e+01 -8.86907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44193e+04 -1.50992e+04 -1.23080e+05 3.07133e+04 -9.23665e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 2.24148e+00 2.01180e-04 DD step 11989999 load imb.: force 3.1% Step Time Lambda 11990000 239800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06029e+03 1.21303e+04 1.03067e+01 7.81140e+01 -8.96305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39385e+04 -1.51551e+04 -1.23445e+05 3.01818e+04 -9.32633e+04 Temperature Pressure (bar) Constr. rmsd 2.95603e+02 -5.67662e+01 1.92118e-04 DD step 11994999 load imb.: force 3.6% Step Time Lambda 11995000 239900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16796e+03 1.18022e+04 1.84876e+01 4.01470e+01 -8.90766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44085e+04 -1.50822e+04 -1.23539e+05 3.04297e+04 -9.31089e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 -1.01648e+00 1.85470e-04 Writing checkpoint, step 11999830 at Sat Mar 7 08:04:23 2015 DD step 11999999 load imb.: force 2.7% Step Time Lambda 12000000 240000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07461e+03 1.17152e+04 1.79650e+01 7.23939e+01 -8.97347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38606e+04 -1.49815e+04 -1.23697e+05 3.11999e+04 -9.24968e+04 Temperature Pressure (bar) Constr. rmsd 3.05575e+02 1.14815e+02 2.01282e-04 DD step 12004999 load imb.: force 2.4% Step Time Lambda 12005000 240100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10561e+03 1.20119e+04 1.93306e+01 8.84866e+01 -8.94653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43628e+04 -1.48928e+04 -1.23496e+05 3.04733e+04 -9.30222e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 -1.82141e+01 2.04540e-04 DD step 12009999 load imb.: force 6.1% Step Time Lambda 12010000 240200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19947e+03 1.18930e+04 2.48840e+01 6.91318e+01 -8.95940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38225e+04 -1.49083e+04 -1.23138e+05 3.06523e+04 -9.24860e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 1.62436e+01 1.91964e-04 DD step 12014999 load imb.: force 3.6% Step Time Lambda 12015000 240300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99820e+03 1.21308e+04 1.53085e+01 3.59342e+01 -8.92975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45640e+04 -1.52008e+04 -1.23882e+05 3.06706e+04 -9.32115e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 1.21827e+01 1.90612e-04 DD step 12019999 load imb.: force 2.9% Step Time Lambda 12020000 240400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03050e+03 1.19889e+04 3.24873e+01 3.86071e+01 -8.98600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38910e+04 -1.51036e+04 -1.23764e+05 3.05639e+04 -9.32002e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 7.60574e+01 1.90500e-04 DD step 12024999 load imb.: force 1.5% Step Time Lambda 12025000 240500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16071e+03 1.19416e+04 2.53382e+01 4.71587e+01 -8.87385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42503e+04 -1.49618e+04 -1.22776e+05 3.08624e+04 -9.19133e+04 Temperature Pressure (bar) Constr. rmsd 3.02269e+02 3.53790e+01 1.90808e-04 DD step 12029999 load imb.: force 1.7% Step Time Lambda 12030000 240600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96765e+03 1.19161e+04 1.86450e+01 6.07582e+01 -8.88311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41913e+04 -1.51138e+04 -1.23173e+05 3.05018e+04 -9.26713e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 2.20846e+01 1.92479e-04 DD step 12034999 load imb.: force 2.5% Step Time Lambda 12035000 240700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21293e+03 1.18547e+04 3.40416e+01 5.62599e+01 -8.95678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38592e+04 -1.50193e+04 -1.23288e+05 3.05908e+04 -9.26976e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -6.62583e+01 1.87609e-04 DD step 12039999 load imb.: force 6.7% Step Time Lambda 12040000 240800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94463e+03 1.18505e+04 1.04466e+01 7.49350e+01 -8.88725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41250e+04 -1.50583e+04 -1.23175e+05 3.02623e+04 -9.29129e+04 Temperature Pressure (bar) Constr. rmsd 2.96393e+02 1.25383e+01 1.93839e-04 DD step 12044999 load imb.: force 4.0% Step Time Lambda 12045000 240900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98424e+03 1.20685e+04 2.62973e+01 6.72999e+01 -8.92716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46499e+04 -1.51113e+04 -1.23886e+05 3.07954e+04 -9.30911e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 1.90645e+01 1.94348e-04 DD step 12049999 load imb.: force 2.5% Step Time Lambda 12050000 241000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14201e+03 1.20335e+04 1.06615e+01 4.94233e+01 -8.94266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41144e+04 -1.51545e+04 -1.23460e+05 3.04339e+04 -9.30260e+04 Temperature Pressure (bar) Constr. rmsd 2.98073e+02 -4.65560e+01 1.93172e-04 DD step 12054999 load imb.: force 2.4% Step Time Lambda 12055000 241100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90790e+03 1.18784e+04 1.84188e+01 6.23750e+01 -8.94456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35833e+04 -1.47813e+04 -1.22943e+05 3.11420e+04 -9.18011e+04 Temperature Pressure (bar) Constr. rmsd 3.05008e+02 -1.34655e+01 2.15555e-04 DD step 12059999 load imb.: force 1.7% Step Time Lambda 12060000 241200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77559e+03 1.18560e+04 1.30978e+01 4.23344e+01 -8.88526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38157e+04 -1.48701e+04 -1.22851e+05 3.07718e+04 -9.20796e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -5.33913e+01 2.00042e-04 DD step 12064999 load imb.: force 4.0% Step Time Lambda 12065000 241300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11033e+03 1.19508e+04 1.12551e+01 8.20518e+01 -8.95903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42026e+04 -1.49788e+04 -1.23617e+05 3.01890e+04 -9.34283e+04 Temperature Pressure (bar) Constr. rmsd 2.95675e+02 4.27675e+01 1.98695e-04 DD step 12069999 load imb.: force 3.3% Step Time Lambda 12070000 241400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05547e+03 1.18731e+04 2.72627e+01 4.59256e+01 -8.96758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30525e+04 -1.48776e+04 -1.22604e+05 3.04845e+04 -9.21196e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 -2.34903e+01 1.91326e-04 DD step 12074999 load imb.: force 5.1% Step Time Lambda 12075000 241500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02808e+03 1.19484e+04 1.37304e+01 5.48243e+01 -8.94565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37603e+04 -1.49743e+04 -1.23146e+05 3.07140e+04 -9.24321e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 3.54472e+01 1.92126e-04 DD step 12079999 load imb.: force 5.1% Step Time Lambda 12080000 241600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90522e+03 1.20425e+04 8.09746e+00 7.16223e+01 -8.92372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46077e+04 -1.50885e+04 -1.23906e+05 3.08290e+04 -9.30771e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 -4.57051e+01 1.96726e-04 DD step 12084999 load imb.: force 3.1% Step Time Lambda 12085000 241700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13551e+03 1.18665e+04 1.29928e+01 4.90715e+01 -8.90875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.51884e+04 -1.23196e+05 3.07854e+04 -9.24110e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 -3.27093e+01 1.97309e-04 DD step 12089999 load imb.: force 1.6% Step Time Lambda 12090000 241800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84738e+03 1.19937e+04 2.07130e+01 3.95411e+01 -8.93264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38216e+04 -1.49341e+04 -1.23181e+05 3.04328e+04 -9.27479e+04 Temperature Pressure (bar) Constr. rmsd 2.98062e+02 7.72526e+01 1.94367e-04 DD step 12094999 load imb.: force 2.0% Step Time Lambda 12095000 241900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98760e+03 1.17490e+04 2.34663e+01 8.37564e+01 -8.90051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40414e+04 -1.48595e+04 -1.23062e+05 3.08779e+04 -9.21843e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 -7.19017e+00 1.99323e-04 DD step 12099999 load imb.: force 3.0% Step Time Lambda 12100000 242000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13871e+03 1.19738e+04 2.63442e+01 3.37289e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41933e+04 -1.51102e+04 -1.23459e+05 3.11478e+04 -9.23109e+04 Temperature Pressure (bar) Constr. rmsd 3.05065e+02 1.63867e-01 1.94545e-04 DD step 12104999 load imb.: force 1.8% Step Time Lambda 12105000 242100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00793e+03 1.20199e+04 1.59364e+01 5.57870e+01 -8.90038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47279e+04 -1.50313e+04 -1.23663e+05 3.04775e+04 -9.31860e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 6.24091e+01 2.05549e-04 DD step 12109999 load imb.: force 2.7% Step Time Lambda 12110000 242200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03669e+03 1.20107e+04 1.91437e+01 4.95560e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39374e+04 -1.51158e+04 -1.23177e+05 3.07460e+04 -9.24312e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 -2.33977e+01 2.03051e-04 DD step 12114999 load imb.: force 4.4% Step Time Lambda 12115000 242300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03123e+03 1.18337e+04 2.61224e+01 4.80894e+01 -8.96217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42703e+04 -1.49445e+04 -1.23897e+05 3.10430e+04 -9.28543e+04 Temperature Pressure (bar) Constr. rmsd 3.04038e+02 1.06159e+01 1.96678e-04 DD step 12119999 load imb.: force 2.2% Step Time Lambda 12120000 242400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11290e+03 1.19228e+04 1.21823e+01 6.99622e+01 -8.95703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43467e+04 -1.50412e+04 -1.23840e+05 3.04107e+04 -9.34296e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 1.11553e+02 1.94835e-04 DD step 12124999 load imb.: force 3.2% Step Time Lambda 12125000 242500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02726e+03 1.20315e+04 2.51637e+01 4.95988e+01 -8.94914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41483e+04 -1.50386e+04 -1.23545e+05 3.07392e+04 -9.28056e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 -3.67459e+01 1.90804e-04 DD step 12129999 load imb.: force 2.7% Step Time Lambda 12130000 242600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94884e+03 1.17105e+04 1.06971e+01 5.03470e+01 -9.04095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42910e+04 -1.48853e+04 -1.24865e+05 3.02670e+04 -9.45983e+04 Temperature Pressure (bar) Constr. rmsd 2.96438e+02 3.70277e+01 2.05264e-04 DD step 12134999 load imb.: force 2.4% Step Time Lambda 12135000 242700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02784e+03 1.19436e+04 1.57771e+01 6.62860e+01 -8.90005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43291e+04 -1.50406e+04 -1.23317e+05 3.12673e+04 -9.20494e+04 Temperature Pressure (bar) Constr. rmsd 3.06235e+02 2.45406e+01 1.99896e-04 DD step 12139999 load imb.: force 1.8% Step Time Lambda 12140000 242800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13930e+03 1.18512e+04 2.01357e+01 7.09782e+01 -8.92156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39257e+04 -1.51260e+04 -1.23186e+05 3.06918e+04 -9.24940e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 8.67967e+01 1.90450e-04 DD step 12144999 load imb.: force 2.2% Step Time Lambda 12145000 242900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13986e+03 1.18417e+04 1.92186e+01 5.39842e+01 -8.99546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40619e+04 -1.50214e+04 -1.23983e+05 3.03284e+04 -9.36548e+04 Temperature Pressure (bar) Constr. rmsd 2.97040e+02 6.93837e+01 2.00360e-04 DD step 12149999 load imb.: force 3.6% Step Time Lambda 12150000 243000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06894e+03 1.20898e+04 9.79399e+00 7.11847e+01 -8.92992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.51755e+04 -1.24323e+05 3.05392e+04 -9.37841e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 3.80788e+01 2.00782e-04 DD step 12154999 load imb.: force 3.7% Step Time Lambda 12155000 243100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02635e+03 1.16149e+04 2.55381e+01 5.68113e+01 -8.96694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32924e+04 -1.48475e+04 -1.23086e+05 3.05181e+04 -9.25676e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 2.84552e+01 1.97172e-04 DD step 12159999 load imb.: force 3.7% Step Time Lambda 12160000 243200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23678e+03 1.18845e+04 1.62676e+01 6.15908e+01 -8.97633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.50483e+04 -1.23586e+05 3.05177e+04 -9.30679e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 1.61804e+01 2.01838e-04 DD step 12164999 load imb.: force 4.3% Step Time Lambda 12165000 243300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01082e+03 1.19278e+04 8.74952e+00 7.28255e+01 -8.92477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44555e+04 -1.49904e+04 -1.23673e+05 3.11485e+04 -9.25248e+04 Temperature Pressure (bar) Constr. rmsd 3.05072e+02 5.18245e+01 1.93651e-04 DD step 12169999 load imb.: force 2.7% Step Time Lambda 12170000 243400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97547e+03 1.16562e+04 1.25643e+01 6.08525e+01 -8.87520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39224e+04 -1.49278e+04 -1.22897e+05 3.07607e+04 -9.21363e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 1.92616e+01 1.87535e-04 DD step 12174999 load imb.: force 2.9% Step Time Lambda 12175000 243500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95292e+03 1.19033e+04 5.83791e+00 6.29461e+01 -8.93129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44051e+04 -1.50131e+04 -1.23806e+05 3.07100e+04 -9.30960e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -5.99380e+01 1.86481e-04 DD step 12179999 load imb.: force 3.3% Step Time Lambda 12180000 243600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21489e+03 1.18082e+04 1.60055e+01 5.98699e+01 -9.01820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34089e+04 -1.50497e+04 -1.23542e+05 3.07959e+04 -9.27457e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 1.38908e+01 1.87831e-04 DD step 12184999 load imb.: force 1.7% Step Time Lambda 12185000 243700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96120e+03 1.18613e+04 2.16298e+01 4.41809e+01 -8.90782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38282e+04 -1.50733e+04 -1.23091e+05 3.07454e+04 -9.23459e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 -3.98060e+01 1.97530e-04 DD step 12189999 load imb.: force 3.5% Step Time Lambda 12190000 243800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11267e+03 1.20334e+04 1.85527e+01 4.97443e+01 -8.93382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40713e+04 -1.52047e+04 -1.23400e+05 3.01893e+04 -9.32105e+04 Temperature Pressure (bar) Constr. rmsd 2.95678e+02 -2.29158e+01 2.00335e-04 DD step 12194999 load imb.: force 3.7% Step Time Lambda 12195000 243900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92656e+03 1.19399e+04 4.16177e+01 6.19879e+01 -8.92360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42869e+04 -1.51199e+04 -1.23673e+05 3.11443e+04 -9.25284e+04 Temperature Pressure (bar) Constr. rmsd 3.05031e+02 1.19589e+02 2.10744e-04 Writing checkpoint, step 12199130 at Sat Mar 7 08:19:23 2015 DD step 12199999 load imb.: force 3.4% Step Time Lambda 12200000 244000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14101e+03 1.20579e+04 1.45467e+01 6.37003e+01 -8.98690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39529e+04 -1.50617e+04 -1.23607e+05 3.01777e+04 -9.34288e+04 Temperature Pressure (bar) Constr. rmsd 2.95563e+02 -8.90297e+01 1.89953e-04 DD step 12204999 load imb.: force 3.0% Step Time Lambda 12205000 244100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97839e+03 1.19894e+04 1.17230e+01 4.62578e+01 -8.89908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38694e+04 -1.50546e+04 -1.22889e+05 3.05938e+04 -9.22952e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 -4.26714e+01 1.92996e-04 DD step 12209999 load imb.: force 2.6% Step Time Lambda 12210000 244200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18651e+03 1.16971e+04 2.41737e+01 4.75290e+01 -8.90400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.49509e+04 -1.22881e+05 3.10373e+04 -9.18437e+04 Temperature Pressure (bar) Constr. rmsd 3.03983e+02 -4.94336e+01 2.01161e-04 DD step 12214999 load imb.: force 1.7% Step Time Lambda 12215000 244300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10002e+03 1.19892e+04 2.94627e+01 5.77069e+01 -8.92124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40843e+04 -1.50081e+04 -1.23128e+05 3.03860e+04 -9.27424e+04 Temperature Pressure (bar) Constr. rmsd 2.97604e+02 -9.89550e+01 1.92120e-04 DD step 12219999 load imb.: force 3.5% Step Time Lambda 12220000 244400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23959e+03 1.18226e+04 2.05975e+01 7.53182e+01 -8.98201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36644e+04 -1.50491e+04 -1.23375e+05 3.05594e+04 -9.28161e+04 Temperature Pressure (bar) Constr. rmsd 2.99302e+02 -5.00920e+01 1.95714e-04 DD step 12224999 load imb.: force 2.7% Step Time Lambda 12225000 244500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97733e+03 1.20602e+04 1.65988e+01 6.79840e+01 -8.90699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39269e+04 -1.49624e+04 -1.22837e+05 3.09769e+04 -9.18602e+04 Temperature Pressure (bar) Constr. rmsd 3.03391e+02 -1.03570e+02 1.98798e-04 DD step 12229999 load imb.: force 2.4% Step Time Lambda 12230000 244600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88786e+03 1.19209e+04 6.95904e+00 6.15509e+01 -8.90135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39929e+04 -1.48795e+04 -1.23009e+05 3.11585e+04 -9.18501e+04 Temperature Pressure (bar) Constr. rmsd 3.05170e+02 -7.00490e+00 1.92644e-04 DD step 12234999 load imb.: force 2.8% Step Time Lambda 12235000 244700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99980e+03 1.18817e+04 1.66786e+01 5.90428e+01 -8.87908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33989e+04 -1.49288e+04 -1.22161e+05 3.07406e+04 -9.14207e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 -2.85070e+01 1.89424e-04 DD step 12239999 load imb.: force 2.5% Step Time Lambda 12240000 244800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99244e+03 1.19989e+04 1.26258e+01 6.28929e+01 -8.93668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40619e+04 -1.49820e+04 -1.23344e+05 3.08470e+04 -9.24970e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 -1.65649e+01 1.97127e-04 DD step 12244999 load imb.: force 2.9% Step Time Lambda 12245000 244900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12176e+03 1.21782e+04 1.53484e+01 6.30114e+01 -8.98113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43733e+04 -1.50934e+04 -1.23900e+05 3.07537e+04 -9.31460e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 7.26015e+01 2.11989e-04 DD step 12249999 load imb.: force 2.7% Step Time Lambda 12250000 245000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79960e+03 1.19159e+04 2.39448e+01 6.85274e+01 -8.93308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34701e+04 -1.48776e+04 -1.22870e+05 3.08662e+04 -9.20042e+04 Temperature Pressure (bar) Constr. rmsd 3.02307e+02 -1.62627e+01 1.93450e-04 DD step 12254999 load imb.: force 2.7% Step Time Lambda 12255000 245100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00223e+03 1.19670e+04 3.28630e+01 7.41348e+01 -8.94199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46521e+04 -1.49889e+04 -1.23985e+05 3.04348e+04 -9.35498e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 -1.13781e+02 1.95175e-04 DD step 12259999 load imb.: force 2.4% Step Time Lambda 12260000 245200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96985e+03 1.20047e+04 8.68047e+00 6.63591e+01 -8.92154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40365e+04 -1.49931e+04 -1.23195e+05 3.12710e+04 -9.19244e+04 Temperature Pressure (bar) Constr. rmsd 3.06272e+02 3.20387e+01 2.02434e-04 DD step 12264999 load imb.: force 3.1% Step Time Lambda 12265000 245300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07311e+03 1.20159e+04 1.99724e+01 6.89647e+01 -8.93615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41927e+04 -1.49873e+04 -1.23364e+05 3.06985e+04 -9.26651e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 5.14028e+01 2.01021e-04 DD step 12269999 load imb.: force 3.1% Step Time Lambda 12270000 245400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24042e+03 1.18721e+04 7.15544e+00 4.68370e+01 -8.92113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37338e+04 -1.48959e+04 -1.22675e+05 3.05668e+04 -9.21078e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 -1.31626e+00 2.18758e-04 DD step 12274999 load imb.: force 2.6% Step Time Lambda 12275000 245500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98917e+03 1.18633e+04 2.51416e+01 5.25971e+01 -8.88236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42390e+04 -1.50359e+04 -1.23168e+05 3.02078e+04 -9.29605e+04 Temperature Pressure (bar) Constr. rmsd 2.95858e+02 -1.09330e+01 1.86575e-04 DD step 12279999 load imb.: force 2.9% Step Time Lambda 12280000 245600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89262e+03 1.19039e+04 2.38376e+01 4.81153e+01 -8.89568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.49100e+04 -1.23076e+05 3.07905e+04 -9.22857e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 6.95928e+01 2.13651e-04 DD step 12284999 load imb.: force 2.0% Step Time Lambda 12285000 245700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93455e+03 1.19512e+04 1.76579e+01 6.49481e+01 -8.92762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40638e+04 -1.50046e+04 -1.23376e+05 3.04475e+04 -9.29288e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 -9.58487e+00 1.91256e-04 DD step 12289999 load imb.: force 2.4% Step Time Lambda 12290000 245800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95392e+03 1.19034e+04 2.98493e+01 4.37138e+01 -8.89862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38734e+04 -1.49110e+04 -1.22840e+05 3.10470e+04 -9.17928e+04 Temperature Pressure (bar) Constr. rmsd 3.04078e+02 5.88577e+01 1.97255e-04 DD step 12294999 load imb.: force 4.3% Step Time Lambda 12295000 245900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06481e+03 1.22070e+04 1.73268e+01 6.08416e+01 -8.92181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42779e+04 -1.52089e+04 -1.23355e+05 3.08453e+04 -9.25096e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 5.67914e+00 2.04233e-04 DD step 12299999 load imb.: force 2.9% Step Time Lambda 12300000 246000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91977e+03 1.16478e+04 2.51012e+01 6.18441e+01 -8.98940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31832e+04 -1.48254e+04 -1.23248e+05 3.08522e+04 -9.23958e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 -1.15446e+02 1.89820e-04 DD step 12304999 load imb.: force 1.8% Step Time Lambda 12305000 246100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91853e+03 1.20771e+04 2.46603e+01 9.32654e+01 -8.89736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43093e+04 -1.50281e+04 -1.23198e+05 3.10602e+04 -9.21373e+04 Temperature Pressure (bar) Constr. rmsd 3.04207e+02 -5.82453e+01 1.92437e-04 DD step 12309999 load imb.: force 3.5% Step Time Lambda 12310000 246200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02855e+03 1.20203e+04 1.49871e+01 6.30811e+01 -8.94098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43367e+04 -1.50934e+04 -1.23713e+05 3.10400e+04 -9.26729e+04 Temperature Pressure (bar) Constr. rmsd 3.04009e+02 6.75746e+01 2.08751e-04 DD step 12314999 load imb.: force 3.8% Step Time Lambda 12315000 246300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91422e+03 1.19973e+04 1.40480e+01 4.42530e+01 -8.86119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39757e+04 -1.50575e+04 -1.22675e+05 3.13570e+04 -9.13183e+04 Temperature Pressure (bar) Constr. rmsd 3.07114e+02 -2.23324e+01 1.94755e-04 DD step 12319999 load imb.: force 2.3% Step Time Lambda 12320000 246400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18439e+03 1.17169e+04 2.14064e+01 5.83621e+01 -8.99223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39959e+04 -1.49947e+04 -1.23932e+05 3.03192e+04 -9.36126e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 -4.14203e+01 1.89178e-04 DD step 12324999 load imb.: force 1.9% Step Time Lambda 12325000 246500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02729e+03 1.18153e+04 1.77723e+01 5.83569e+01 -8.92126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37430e+04 -1.50370e+04 -1.23074e+05 3.05352e+04 -9.25387e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -2.40161e+01 1.98870e-04 DD step 12329999 load imb.: force 1.8% Step Time Lambda 12330000 246600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85356e+03 1.16989e+04 1.36021e+01 5.72545e+01 -8.88293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38642e+04 -1.49227e+04 -1.22993e+05 3.06652e+04 -9.23277e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 4.90485e+01 1.89260e-04 DD step 12334999 load imb.: force 2.3% Step Time Lambda 12335000 246700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00920e+03 1.16603e+04 1.72840e+01 5.73123e+01 -8.92363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33693e+04 -1.48233e+04 -1.22685e+05 3.07174e+04 -9.19674e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 3.27598e+01 2.01934e-04 DD step 12339999 load imb.: force 2.2% Step Time Lambda 12340000 246800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12853e+03 1.18109e+04 1.24023e+01 6.87506e+01 -8.91639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42210e+04 -1.51440e+04 -1.23508e+05 3.09459e+04 -9.25626e+04 Temperature Pressure (bar) Constr. rmsd 3.03087e+02 -8.52484e+00 1.98041e-04 DD step 12344999 load imb.: force 1.6% Step Time Lambda 12345000 246900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22597e+03 1.17470e+04 2.42996e+01 6.45526e+01 -8.93229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37291e+04 -1.49102e+04 -1.22900e+05 3.07490e+04 -9.21514e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 2.79751e+01 1.97486e-04 DD step 12349999 load imb.: force 2.7% Step Time Lambda 12350000 247000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00419e+03 1.16079e+04 1.40099e+01 4.21387e+01 -8.92531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43124e+04 -1.48865e+04 -1.23784e+05 3.11046e+04 -9.26791e+04 Temperature Pressure (bar) Constr. rmsd 3.04642e+02 6.38840e+01 2.09138e-04 DD step 12354999 load imb.: force 2.3% Step Time Lambda 12355000 247100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11836e+03 1.19438e+04 1.96526e+01 4.79424e+01 -8.98915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39679e+04 -1.49673e+04 -1.23697e+05 3.07062e+04 -9.29907e+04 Temperature Pressure (bar) Constr. rmsd 3.00740e+02 4.05249e+01 1.95804e-04 DD step 12359999 load imb.: force 2.7% Step Time Lambda 12360000 247200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18496e+03 1.19509e+04 1.99982e+01 4.91070e+01 -8.96548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40452e+04 -1.49873e+04 -1.23482e+05 3.01728e+04 -9.33094e+04 Temperature Pressure (bar) Constr. rmsd 2.95516e+02 2.25120e+01 1.91909e-04 DD step 12364999 load imb.: force 1.7% Step Time Lambda 12365000 247300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05196e+03 1.17569e+04 2.73731e+01 4.17779e+01 -8.98625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38289e+04 -1.49543e+04 -1.23768e+05 3.09802e+04 -9.27875e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 -3.60707e+01 1.87377e-04 DD step 12369999 load imb.: force 4.4% Step Time Lambda 12370000 247400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96773e+03 1.18269e+04 1.24155e+01 6.11081e+01 -8.91279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34605e+04 -1.48735e+04 -1.22594e+05 3.08889e+04 -9.17050e+04 Temperature Pressure (bar) Constr. rmsd 3.02529e+02 -2.19760e+01 2.03513e-04 DD step 12374999 load imb.: force 2.2% Step Time Lambda 12375000 247500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20509e+03 1.18501e+04 1.64297e+01 5.50756e+01 -8.93486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39323e+04 -1.50151e+04 -1.23169e+05 3.07068e+04 -9.24625e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 -4.14691e+01 1.92854e-04 DD step 12379999 load imb.: force 1.5% Step Time Lambda 12380000 247600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02366e+03 1.20759e+04 1.86557e+01 7.23523e+01 -8.94303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39267e+04 -1.51688e+04 -1.23335e+05 3.03013e+04 -9.30340e+04 Temperature Pressure (bar) Constr. rmsd 2.96775e+02 -7.39171e-01 1.92016e-04 DD step 12384999 load imb.: force 2.5% Step Time Lambda 12385000 247700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91793e+03 1.17314e+04 1.64083e+01 5.08028e+01 -8.89513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36442e+04 -1.49365e+04 -1.22815e+05 3.06472e+04 -9.21682e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -5.36655e+01 2.09656e-04 DD step 12389999 load imb.: force 2.3% Step Time Lambda 12390000 247800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17020e+03 1.19144e+04 8.61407e+00 6.21530e+01 -8.92528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33205e+04 -1.49660e+04 -1.22384e+05 3.04549e+04 -9.19290e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 2.21909e+00 2.06401e-04 DD step 12394999 load imb.: force 2.3% Step Time Lambda 12395000 247900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03546e+03 1.20450e+04 1.65829e+01 7.11879e+01 -8.85719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44452e+04 -1.52186e+04 -1.23067e+05 3.01923e+04 -9.28752e+04 Temperature Pressure (bar) Constr. rmsd 2.95706e+02 -6.10258e+00 1.95405e-04 Writing checkpoint, step 12398510 at Sat Mar 7 08:34:23 2015 DD step 12399999 load imb.: force 2.5% Step Time Lambda 12400000 248000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98651e+03 1.17970e+04 1.84041e+01 4.14020e+01 -8.87623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42995e+04 -1.49711e+04 -1.23190e+05 3.08626e+04 -9.23270e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -2.74696e+01 1.97017e-04 DD step 12404999 load imb.: force 3.0% Step Time Lambda 12405000 248100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06053e+03 1.18357e+04 2.47822e+01 5.35780e+01 -8.88019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45328e+04 -1.50671e+04 -1.23427e+05 3.06352e+04 -9.27921e+04 Temperature Pressure (bar) Constr. rmsd 3.00044e+02 -7.95071e+00 1.84574e-04 DD step 12409999 load imb.: force 4.6% Step Time Lambda 12410000 248200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10162e+03 1.18018e+04 1.62784e+01 6.44391e+01 -8.92755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37658e+04 -1.48831e+04 -1.22940e+05 3.03773e+04 -9.25629e+04 Temperature Pressure (bar) Constr. rmsd 2.97519e+02 2.85648e+01 1.98755e-04 DD step 12414999 load imb.: force 2.6% Step Time Lambda 12415000 248300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02969e+03 1.17909e+04 2.21472e+01 5.86339e+01 -8.93109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39222e+04 -1.51292e+04 -1.23461e+05 3.04768e+04 -9.29842e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 2.36653e+01 1.97024e-04 DD step 12419999 load imb.: force 3.1% Step Time Lambda 12420000 248400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87465e+03 1.19586e+04 1.96998e+01 5.76819e+01 -8.92398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39592e+04 -1.50367e+04 -1.23325e+05 3.06890e+04 -9.26361e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -7.03015e+01 1.88000e-04 DD step 12424999 load imb.: force 2.8% Step Time Lambda 12425000 248500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98290e+03 1.18053e+04 3.34837e+01 6.14215e+01 -8.92410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39894e+04 -1.48596e+04 -1.23207e+05 3.08786e+04 -9.23283e+04 Temperature Pressure (bar) Constr. rmsd 3.02428e+02 1.39490e+02 2.17060e-04 DD step 12429999 load imb.: force 2.2% Step Time Lambda 12430000 248600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23624e+03 1.19458e+04 3.12658e+01 7.00267e+01 -8.89432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41090e+04 -1.49549e+04 -1.22724e+05 3.08397e+04 -9.18840e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 -7.37174e+01 1.95526e-04 DD step 12434999 load imb.: force 3.1% Step Time Lambda 12435000 248700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12727e+03 1.19112e+04 2.57348e+01 6.70274e+01 -8.91347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41812e+04 -1.50735e+04 -1.23258e+05 3.05762e+04 -9.26820e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 4.33829e+00 1.86335e-04 DD step 12439999 load imb.: force 1.9% Step Time Lambda 12440000 248800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13350e+03 1.19170e+04 1.85521e+01 6.29126e+01 -8.95059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35528e+04 -1.51011e+04 -1.23028e+05 3.05012e+04 -9.25266e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 -6.45154e+01 2.05403e-04 DD step 12444999 load imb.: force 3.0% Step Time Lambda 12445000 248900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85547e+03 1.17622e+04 1.83970e+01 8.29140e+01 -8.88291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38918e+04 -1.49135e+04 -1.22915e+05 3.06001e+04 -9.23153e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 -8.43945e+01 1.93437e-04 DD step 12449999 load imb.: force 2.5% Step Time Lambda 12450000 249000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89596e+03 1.18021e+04 1.68700e+01 5.89826e+01 -8.93898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36722e+04 -1.49292e+04 -1.23217e+05 3.07609e+04 -9.24564e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 4.47771e+01 1.96335e-04 DD step 12454999 load imb.: force 3.9% Step Time Lambda 12455000 249100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07303e+03 1.18805e+04 7.15897e+00 7.44643e+01 -8.96647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41393e+04 -1.51283e+04 -1.23897e+05 3.05656e+04 -9.33316e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 1.40901e+01 2.03584e-04 DD step 12459999 load imb.: force 1.9% Step Time Lambda 12460000 249200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04430e+03 1.18508e+04 1.53938e+01 5.06969e+01 -8.92091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39090e+04 -1.51190e+04 -1.23276e+05 3.01449e+04 -9.31311e+04 Temperature Pressure (bar) Constr. rmsd 2.95242e+02 -4.66316e+01 1.99787e-04 DD step 12464999 load imb.: force 2.1% Step Time Lambda 12465000 249300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97476e+03 1.20914e+04 1.14586e+01 5.25656e+01 -9.01591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42874e+04 -1.48944e+04 -1.24211e+05 3.08577e+04 -9.33529e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 -1.40282e+02 1.95249e-04 DD step 12469999 load imb.: force 2.4% Step Time Lambda 12470000 249400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99363e+03 1.19594e+04 1.95935e+01 5.72064e+01 -8.93134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42591e+04 -1.51485e+04 -1.23691e+05 3.06657e+04 -9.30256e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 -4.94408e+01 2.02970e-04 DD step 12474999 load imb.: force 1.9% Step Time Lambda 12475000 249500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06816e+03 1.17945e+04 1.28357e+01 5.95160e+01 -8.93093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38742e+04 -1.50150e+04 -1.23263e+05 3.07407e+04 -9.25227e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 1.42411e+01 1.92910e-04 DD step 12479999 load imb.: force 1.6% Step Time Lambda 12480000 249600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93271e+03 1.18161e+04 1.01456e+01 5.58037e+01 -9.00997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31508e+04 -1.50452e+04 -1.23481e+05 3.02796e+04 -9.32013e+04 Temperature Pressure (bar) Constr. rmsd 2.96562e+02 -6.06289e+01 1.92305e-04 DD step 12484999 load imb.: force 3.0% Step Time Lambda 12485000 249700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97928e+03 1.17720e+04 1.98801e+01 7.29248e+01 -8.93493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36752e+04 -1.49673e+04 -1.23148e+05 3.00882e+04 -9.30595e+04 Temperature Pressure (bar) Constr. rmsd 2.94687e+02 -4.16297e+01 1.93020e-04 DD step 12489999 load imb.: force 2.6% Step Time Lambda 12490000 249800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15343e+03 1.18782e+04 1.24710e+01 5.33643e+01 -8.94592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41025e+04 -1.50762e+04 -1.23540e+05 3.07204e+04 -9.28201e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 1.09035e+01 1.99550e-04 DD step 12494999 load imb.: force 2.3% Step Time Lambda 12495000 249900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01784e+03 1.19154e+04 1.56095e+01 8.38924e+01 -8.88106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41362e+04 -1.50253e+04 -1.22939e+05 3.08116e+04 -9.21278e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 -1.45969e+01 1.96172e-04 DD step 12499999 load imb.: force 4.4% Step Time Lambda 12500000 250000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01647e+03 1.18212e+04 1.41284e+01 4.20009e+01 -8.93899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35645e+04 -1.50033e+04 -1.23064e+05 3.05944e+04 -9.24694e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 8.12173e+00 2.03378e-04 DD step 12504999 load imb.: force 1.9% Step Time Lambda 12505000 250100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06082e+03 1.18226e+04 1.58417e+01 4.41757e+01 -8.86939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47450e+04 -1.51667e+04 -1.23662e+05 3.01553e+04 -9.35068e+04 Temperature Pressure (bar) Constr. rmsd 2.95344e+02 1.57022e+01 1.90031e-04 DD step 12509999 load imb.: force 3.5% Step Time Lambda 12510000 250200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16413e+03 1.19332e+04 1.90064e+01 6.48324e+01 -8.94662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42958e+04 -1.51721e+04 -1.23753e+05 3.05367e+04 -9.32162e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 -8.54547e+01 1.97570e-04 DD step 12514999 load imb.: force 2.6% Step Time Lambda 12515000 250300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21786e+03 1.18401e+04 1.42940e+01 5.08483e+01 -8.94896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38527e+04 -1.48577e+04 -1.23077e+05 3.04950e+04 -9.25818e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 3.03310e+01 1.99061e-04 DD step 12519999 load imb.: force 4.1% Step Time Lambda 12520000 250400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12521e+03 1.19232e+04 1.47050e+01 5.56354e+01 -8.93817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40411e+04 -1.51610e+04 -1.23465e+05 3.04480e+04 -9.30170e+04 Temperature Pressure (bar) Constr. rmsd 2.98211e+02 -9.60811e+00 1.97048e-04 DD step 12524999 load imb.: force 4.3% Step Time Lambda 12525000 250500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19105e+03 1.17489e+04 1.75918e+01 6.52426e+01 -8.94555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39474e+04 -1.48833e+04 -1.23263e+05 3.08974e+04 -9.23660e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 -4.86647e+01 1.94088e-04 DD step 12529999 load imb.: force 4.5% Step Time Lambda 12530000 250600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05993e+03 1.17009e+04 1.32453e+01 4.88344e+01 -8.88693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35405e+04 -1.49501e+04 -1.22537e+05 3.01710e+04 -9.23660e+04 Temperature Pressure (bar) Constr. rmsd 2.95498e+02 -7.59685e+01 2.07337e-04 DD step 12534999 load imb.: force 2.2% Step Time Lambda 12535000 250700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14916e+03 1.18291e+04 1.42233e+01 3.29905e+01 -8.88746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38594e+04 -1.50832e+04 -1.22792e+05 3.11156e+04 -9.16762e+04 Temperature Pressure (bar) Constr. rmsd 3.04750e+02 1.54873e+01 1.94750e-04 DD step 12539999 load imb.: force 3.4% Step Time Lambda 12540000 250800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09969e+03 1.19017e+04 1.48494e+01 6.96794e+01 -8.91699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40908e+04 -1.50558e+04 -1.23231e+05 3.08916e+04 -9.23390e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 5.00498e+01 1.94549e-04 DD step 12544999 load imb.: force 4.0% Step Time Lambda 12545000 250900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99198e+03 1.17999e+04 1.39324e+01 4.89296e+01 -8.92928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38363e+04 -1.49881e+04 -1.23262e+05 3.12615e+04 -9.20009e+04 Temperature Pressure (bar) Constr. rmsd 3.06179e+02 -1.16194e+02 2.04590e-04 DD step 12549999 load imb.: force 2.3% Step Time Lambda 12550000 251000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03248e+03 1.18769e+04 1.76849e+01 8.99920e+01 -8.88700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38588e+04 -1.50239e+04 -1.22736e+05 3.04733e+04 -9.22624e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 1.79351e+01 2.04383e-04 DD step 12554999 load imb.: force 3.0% Step Time Lambda 12555000 251100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01777e+03 1.19279e+04 2.42669e+01 7.44120e+01 -8.89984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41075e+04 -1.51269e+04 -1.23188e+05 3.01597e+04 -9.30288e+04 Temperature Pressure (bar) Constr. rmsd 2.95387e+02 -3.63655e+01 1.87223e-04 DD step 12559999 load imb.: force 3.9% Step Time Lambda 12560000 251200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99840e+03 1.19442e+04 2.07177e+01 5.34981e+01 -8.90029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46572e+04 -1.51066e+04 -1.23750e+05 3.05108e+04 -9.32391e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 -1.52002e+01 1.91832e-04 DD step 12564999 load imb.: force 2.6% Step Time Lambda 12565000 251300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88560e+03 1.18864e+04 1.82910e+01 4.58854e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38118e+04 -1.50256e+04 -1.23346e+05 3.08264e+04 -9.25198e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 -6.62030e+01 2.07883e-04 DD step 12569999 load imb.: force 5.0% Step Time Lambda 12570000 251400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00660e+03 1.17593e+04 1.65782e+01 4.71021e+01 -8.90918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35691e+04 -1.48604e+04 -1.22692e+05 3.05848e+04 -9.21068e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 -1.60209e+01 1.82506e-04 DD step 12574999 load imb.: force 6.3% Step Time Lambda 12575000 251500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20219e+03 1.18470e+04 1.30130e+01 6.18917e+01 -8.98317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37841e+04 -1.50353e+04 -1.23527e+05 3.03867e+04 -9.31403e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -5.84002e+01 1.80663e-04 DD step 12579999 load imb.: force 2.1% Step Time Lambda 12580000 251600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09793e+03 1.19026e+04 2.26013e+01 6.39640e+01 -8.98066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45168e+04 -1.50413e+04 -1.24278e+05 3.03928e+04 -9.38848e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 1.12538e+02 1.91020e-04 DD step 12584999 load imb.: force 4.0% Step Time Lambda 12585000 251700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11181e+03 1.18414e+04 2.72988e+01 5.81666e+01 -8.95175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43468e+04 -1.51707e+04 -1.23996e+05 3.02479e+04 -9.37484e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 5.73222e+01 1.89136e-04 DD step 12589999 load imb.: force 3.8% Step Time Lambda 12590000 251800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18594e+03 1.20140e+04 1.71116e+01 7.06812e+01 -8.95025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37645e+04 -1.51316e+04 -1.23111e+05 3.10559e+04 -9.20551e+04 Temperature Pressure (bar) Constr. rmsd 3.04165e+02 -4.97524e+01 1.96718e-04 DD step 12594999 load imb.: force 1.7% Step Time Lambda 12595000 251900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14704e+03 1.18910e+04 1.04659e+01 4.63709e+01 -8.98155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38329e+04 -1.50856e+04 -1.23639e+05 3.01363e+04 -9.35028e+04 Temperature Pressure (bar) Constr. rmsd 2.95158e+02 5.18876e+01 2.02197e-04 Writing checkpoint, step 12597775 at Sat Mar 7 08:49:23 2015 DD step 12599999 load imb.: force 5.0% Step Time Lambda 12600000 252000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93724e+03 1.18533e+04 2.13029e+01 7.43447e+01 -8.93368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38219e+04 -1.50368e+04 -1.23309e+05 3.04722e+04 -9.28372e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 6.70209e+01 1.99899e-04 DD step 12604999 load imb.: force 4.2% Step Time Lambda 12605000 252100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02414e+03 1.20221e+04 1.27878e+01 7.31364e+01 -8.90103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.51057e+04 -1.23286e+05 3.01794e+04 -9.31068e+04 Temperature Pressure (bar) Constr. rmsd 2.95580e+02 -6.83434e+01 2.02079e-04 DD step 12609999 load imb.: force 7.5% Step Time Lambda 12610000 252200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97950e+03 1.19657e+04 3.02975e+01 5.29894e+01 -8.88387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42653e+04 -1.50505e+04 -1.23126e+05 3.08903e+04 -9.22359e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 -3.23100e+01 2.02136e-04 DD step 12614999 load imb.: force 3.5% Step Time Lambda 12615000 252300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90297e+03 1.20371e+04 2.64762e+01 5.52411e+01 -8.92730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41996e+04 -1.50512e+04 -1.23502e+05 3.05514e+04 -9.29506e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 -2.03327e+01 1.96159e-04 DD step 12619999 load imb.: force 4.8% Step Time Lambda 12620000 252400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72356e+03 1.19037e+04 1.87359e+01 4.97845e+01 -8.91512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43759e+04 -1.50541e+04 -1.23885e+05 3.05954e+04 -9.32901e+04 Temperature Pressure (bar) Constr. rmsd 2.99654e+02 -3.86651e+01 1.96947e-04 DD step 12624999 load imb.: force 3.5% Step Time Lambda 12625000 252500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13416e+03 1.15914e+04 1.75430e+01 6.67836e+01 -8.91022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30759e+04 -1.47903e+04 -1.22159e+05 3.08588e+04 -9.12997e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 1.75113e+00 1.92326e-04 DD step 12629999 load imb.: force 3.0% Step Time Lambda 12630000 252600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19228e+03 1.20664e+04 8.48188e+00 6.67465e+01 -8.93600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38162e+04 -1.50871e+04 -1.22929e+05 3.03871e+04 -9.25423e+04 Temperature Pressure (bar) Constr. rmsd 2.97614e+02 2.06346e+01 1.87659e-04 DD step 12634999 load imb.: force 2.2% Step Time Lambda 12635000 252700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04278e+03 1.19076e+04 2.08692e+01 7.78384e+01 -8.90244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39777e+04 -1.50092e+04 -1.22962e+05 3.04383e+04 -9.25239e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 4.15188e+01 1.96165e-04 DD step 12639999 load imb.: force 3.5% Step Time Lambda 12640000 252800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99168e+03 1.17232e+04 1.83476e+01 5.52222e+01 -8.95062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35036e+04 -1.48945e+04 -1.23116e+05 3.10130e+04 -9.21028e+04 Temperature Pressure (bar) Constr. rmsd 3.03744e+02 7.10357e+00 1.96323e-04 DD step 12644999 load imb.: force 4.4% Step Time Lambda 12645000 252900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92753e+03 1.19732e+04 7.21449e+00 5.90879e+01 -8.88124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39128e+04 -1.50773e+04 -1.22835e+05 3.01228e+04 -9.27126e+04 Temperature Pressure (bar) Constr. rmsd 2.95026e+02 -2.85911e+01 1.88573e-04 DD step 12649999 load imb.: force 3.6% Step Time Lambda 12650000 253000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09385e+03 1.19232e+04 2.67904e+01 8.52656e+01 -8.89574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38151e+04 -1.49917e+04 -1.22635e+05 3.07683e+04 -9.18667e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 4.65843e+01 2.04033e-04 DD step 12654999 load imb.: force 4.6% Step Time Lambda 12655000 253100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13398e+03 1.18432e+04 2.40386e+01 4.57716e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36916e+04 -1.51390e+04 -1.23143e+05 3.03463e+04 -9.27971e+04 Temperature Pressure (bar) Constr. rmsd 2.97215e+02 -5.35417e+01 2.00021e-04 DD step 12659999 load imb.: force 2.7% Step Time Lambda 12660000 253200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96772e+03 1.20238e+04 2.36778e+01 5.39645e+01 -8.93876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39744e+04 -1.49893e+04 -1.23282e+05 3.02896e+04 -9.29925e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 -2.72027e+01 1.89143e-04 DD step 12664999 load imb.: force 3.4% Step Time Lambda 12665000 253300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94689e+03 1.17751e+04 1.90241e+01 9.43849e+01 -8.93062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34722e+04 -1.49995e+04 -1.22943e+05 3.09131e+04 -9.20295e+04 Temperature Pressure (bar) Constr. rmsd 3.02766e+02 2.03465e+01 1.88731e-04 DD step 12669999 load imb.: force 3.3% Step Time Lambda 12670000 253400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81070e+03 1.19810e+04 2.04872e+01 8.46808e+01 -8.90612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36708e+04 -1.47811e+04 -1.22616e+05 3.09849e+04 -9.16314e+04 Temperature Pressure (bar) Constr. rmsd 3.03469e+02 -8.15004e+01 1.99615e-04 DD step 12674999 load imb.: force 3.4% Step Time Lambda 12675000 253500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98281e+03 1.17742e+04 1.11104e+01 7.52713e+01 -8.93640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34187e+04 -1.49203e+04 -1.22860e+05 3.05022e+04 -9.23575e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -9.58145e+00 1.93825e-04 DD step 12679999 load imb.: force 2.8% Step Time Lambda 12680000 253600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98628e+03 1.19969e+04 1.63552e+01 6.47743e+01 -8.87561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42233e+04 -1.51250e+04 -1.23040e+05 3.01429e+04 -9.28972e+04 Temperature Pressure (bar) Constr. rmsd 2.95223e+02 6.13047e+01 2.04068e-04 DD step 12684999 load imb.: force 4.0% Step Time Lambda 12685000 253700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17752e+03 1.19226e+04 1.52936e+01 6.18888e+01 -8.87274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45720e+04 -1.51439e+04 -1.23266e+05 3.02931e+04 -9.29730e+04 Temperature Pressure (bar) Constr. rmsd 2.96694e+02 -5.25853e+01 1.82544e-04 DD step 12689999 load imb.: force 3.7% Step Time Lambda 12690000 253800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89933e+03 1.17739e+04 1.48884e+01 5.57139e+01 -8.94577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38801e+04 -1.49207e+04 -1.23515e+05 3.09074e+04 -9.26073e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 -3.48143e+01 2.04910e-04 DD step 12694999 load imb.: force 5.3% Step Time Lambda 12695000 253900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96452e+03 1.20720e+04 2.26352e+01 5.21496e+01 -8.85343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43822e+04 -1.51500e+04 -1.22955e+05 3.07154e+04 -9.22400e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 9.59836e+00 1.95826e-04 DD step 12699999 load imb.: force 3.6% Step Time Lambda 12700000 254000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13527e+03 1.17505e+04 1.31351e+01 6.34316e+01 -8.91868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39770e+04 -1.48934e+04 -1.23095e+05 3.07217e+04 -9.23732e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 9.95067e+01 1.94490e-04 DD step 12704999 load imb.: force 3.3% Step Time Lambda 12705000 254100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00176e+03 1.19947e+04 6.57475e+00 4.47053e+01 -8.97166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37394e+04 -1.51529e+04 -1.23561e+05 3.00519e+04 -9.35092e+04 Temperature Pressure (bar) Constr. rmsd 2.94331e+02 -7.03470e+00 1.84620e-04 DD step 12709999 load imb.: force 3.6% Step Time Lambda 12710000 254200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88986e+03 1.19691e+04 1.18544e+01 6.50054e+01 -8.91238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39105e+04 -1.50062e+04 -1.23105e+05 3.03145e+04 -9.27902e+04 Temperature Pressure (bar) Constr. rmsd 2.96903e+02 1.01754e+02 2.00281e-04 DD step 12714999 load imb.: force 3.4% Step Time Lambda 12715000 254300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12080e+03 1.21131e+04 5.10930e+00 4.71549e+01 -8.93337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41171e+04 -1.51856e+04 -1.23350e+05 3.03412e+04 -9.30090e+04 Temperature Pressure (bar) Constr. rmsd 2.97165e+02 9.27895e+01 2.03110e-04 DD step 12719999 load imb.: force 3.4% Step Time Lambda 12720000 254400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06991e+03 1.22300e+04 1.98326e+01 5.95105e+01 -8.86057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48544e+04 -1.51599e+04 -1.23241e+05 3.08294e+04 -9.24114e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 2.50472e+01 1.99502e-04 DD step 12724999 load imb.: force 3.2% Step Time Lambda 12725000 254500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06327e+03 1.18918e+04 4.10268e+01 6.73238e+01 -8.91065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34233e+04 -1.50566e+04 -1.22523e+05 3.08046e+04 -9.17185e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 -8.77672e+01 1.92575e-04 DD step 12729999 load imb.: force 4.4% Step Time Lambda 12730000 254600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03200e+03 1.19230e+04 1.05157e+01 6.49021e+01 -8.85986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.51259e+04 -1.23372e+05 3.09600e+04 -9.24116e+04 Temperature Pressure (bar) Constr. rmsd 3.03226e+02 5.35458e+01 1.88274e-04 DD step 12734999 load imb.: force 2.8% Step Time Lambda 12735000 254700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98942e+03 1.20504e+04 1.56612e+01 7.40557e+01 -8.94846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46024e+04 -1.50861e+04 -1.24044e+05 3.08807e+04 -9.31630e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 1.81813e+01 1.94748e-04 DD step 12739999 load imb.: force 3.7% Step Time Lambda 12740000 254800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07561e+03 1.22190e+04 3.06363e+01 6.54924e+01 -8.93958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.53032e+04 -1.23827e+05 3.08408e+04 -9.29858e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 -1.00781e+02 2.01975e-04 DD step 12744999 load imb.: force 3.5% Step Time Lambda 12745000 254900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08307e+03 1.17541e+04 1.72364e+01 5.44930e+01 -8.91535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34782e+04 -1.50082e+04 -1.22731e+05 3.09433e+04 -9.17877e+04 Temperature Pressure (bar) Constr. rmsd 3.03062e+02 2.99905e+01 2.02793e-04 DD step 12749999 load imb.: force 5.3% Step Time Lambda 12750000 255000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07365e+03 1.18469e+04 1.91571e+01 7.92563e+01 -8.95556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34407e+04 -1.48867e+04 -1.22864e+05 3.06253e+04 -9.22387e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 -1.21140e+01 2.00109e-04 DD step 12754999 load imb.: force 1.3% Step Time Lambda 12755000 255100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29389e+03 1.18478e+04 1.43262e+01 6.71606e+01 -8.96340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42459e+04 -1.50437e+04 -1.23700e+05 3.08593e+04 -9.28411e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 2.19435e+01 2.00939e-04 DD step 12759999 load imb.: force 4.4% Step Time Lambda 12760000 255200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83339e+03 1.19092e+04 1.87728e+01 5.10915e+01 -8.93142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37391e+04 -1.50121e+04 -1.23253e+05 3.02467e+04 -9.30061e+04 Temperature Pressure (bar) Constr. rmsd 2.96239e+02 -4.08190e+01 1.89732e-04 DD step 12764999 load imb.: force 2.5% Step Time Lambda 12765000 255300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22290e+03 1.19298e+04 1.16913e+01 6.47581e+01 -8.89471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45122e+04 -1.51447e+04 -1.23375e+05 3.04195e+04 -9.29552e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 -7.09715e+01 2.02912e-04 DD step 12769999 load imb.: force 3.1% Step Time Lambda 12770000 255400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17802e+03 1.19446e+04 2.30571e+01 5.84470e+01 -8.91587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40862e+04 -1.50508e+04 -1.23092e+05 3.09933e+04 -9.20982e+04 Temperature Pressure (bar) Constr. rmsd 3.03552e+02 -1.68580e+01 2.01537e-04 DD step 12774999 load imb.: force 3.6% Step Time Lambda 12775000 255500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06726e+03 1.16696e+04 2.55385e+01 7.58505e+01 -8.94320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37177e+04 -1.48550e+04 -1.23167e+05 3.09707e+04 -9.21958e+04 Temperature Pressure (bar) Constr. rmsd 3.03331e+02 -4.96310e+01 2.00318e-04 DD step 12779999 load imb.: force 3.7% Step Time Lambda 12780000 255600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97923e+03 1.18100e+04 1.38213e+01 5.82422e+01 -8.94321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36493e+04 -1.48774e+04 -1.23097e+05 3.05634e+04 -9.25341e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -6.12601e+01 2.09023e-04 DD step 12784999 load imb.: force 2.6% Step Time Lambda 12785000 255700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96085e+03 1.19408e+04 2.14390e+01 3.94498e+01 -8.94257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36647e+04 -1.49241e+04 -1.23052e+05 3.08215e+04 -9.22304e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 -1.76885e+01 1.99627e-04 DD step 12789999 load imb.: force 3.5% Step Time Lambda 12790000 255800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12319e+03 1.18747e+04 2.92432e+01 6.96620e+01 -8.94420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37482e+04 -1.50044e+04 -1.23098e+05 3.08805e+04 -9.22173e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 -1.29994e+02 1.97143e-04 DD step 12794999 load imb.: force 3.7% Step Time Lambda 12795000 255900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16771e+03 1.21084e+04 2.43760e+01 4.65485e+01 -8.94874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42199e+04 -1.51197e+04 -1.23480e+05 3.07030e+04 -9.27770e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 9.87739e+00 2.04229e-04 Writing checkpoint, step 12796930 at Sat Mar 7 09:04:23 2015 DD step 12799999 load imb.: force 3.6% Step Time Lambda 12800000 256000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05740e+03 1.19085e+04 1.52252e+01 4.56074e+01 -8.95924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40319e+04 -1.50798e+04 -1.23677e+05 3.04570e+04 -9.32204e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 -2.00707e+01 1.95344e-04 DD step 12804999 load imb.: force 3.6% Step Time Lambda 12805000 256100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01035e+03 1.17604e+04 2.58890e+01 5.94302e+01 -8.91941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32248e+04 -1.49256e+04 -1.22488e+05 3.06581e+04 -9.18304e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -7.12566e+01 2.04306e-04 DD step 12809999 load imb.: force 2.5% Step Time Lambda 12810000 256200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09448e+03 1.18384e+04 1.67458e+01 4.87165e+01 -8.87399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36491e+04 -1.49096e+04 -1.22300e+05 3.08075e+04 -9.14928e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -7.41399e+00 2.01237e-04 DD step 12814999 load imb.: force 1.1% Step Time Lambda 12815000 256300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06042e+03 1.20699e+04 2.01610e+01 4.09266e+01 -8.92292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42883e+04 -1.51726e+04 -1.23499e+05 3.03893e+04 -9.31093e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 -7.34447e+01 1.97520e-04 DD step 12819999 load imb.: force 3.5% Step Time Lambda 12820000 256400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98565e+03 1.19040e+04 5.51303e+00 7.12305e+01 -8.89241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41156e+04 -1.50792e+04 -1.23152e+05 3.05547e+04 -9.25978e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 1.09759e+02 1.96165e-04 DD step 12824999 load imb.: force 2.2% Step Time Lambda 12825000 256500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16074e+03 1.17886e+04 2.47824e+01 5.97495e+01 -8.87941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43951e+04 -1.50484e+04 -1.23204e+05 3.04668e+04 -9.27369e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 -2.78094e+01 1.84990e-04 DD step 12829999 load imb.: force 2.0% Step Time Lambda 12830000 256600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16713e+03 1.19849e+04 9.33293e+00 4.53750e+01 -8.93572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40573e+04 -1.50433e+04 -1.23251e+05 3.10544e+04 -9.21967e+04 Temperature Pressure (bar) Constr. rmsd 3.04150e+02 7.51611e+01 2.12319e-04 DD step 12834999 load imb.: force 2.2% Step Time Lambda 12835000 256700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99169e+03 1.18611e+04 1.48237e+01 7.06887e+01 -8.95768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37253e+04 -1.50854e+04 -1.23449e+05 3.05311e+04 -9.29181e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 -5.22923e+01 1.96406e-04 DD step 12839999 load imb.: force 2.3% Step Time Lambda 12840000 256800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17401e+03 1.17801e+04 1.37859e+01 5.28180e+01 -8.89033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39038e+04 -1.50731e+04 -1.22859e+05 3.07057e+04 -9.21538e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 5.67779e+00 1.94549e-04 DD step 12844999 load imb.: force 3.1% Step Time Lambda 12845000 256900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21863e+03 1.20369e+04 1.58331e+01 5.00098e+01 -8.95511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43468e+04 -1.51625e+04 -1.23739e+05 3.06238e+04 -9.31151e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 7.14004e+01 1.92256e-04 DD step 12849999 load imb.: force 2.7% Step Time Lambda 12850000 257000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07038e+03 1.17218e+04 2.23142e+01 4.43150e+01 -8.94682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31603e+04 -1.49554e+04 -1.22725e+05 3.05667e+04 -9.21584e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 -8.56192e+01 2.04615e-04 DD step 12854999 load imb.: force 3.2% Step Time Lambda 12855000 257100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02060e+03 1.20257e+04 1.69771e+01 4.97320e+01 -8.89107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42371e+04 -1.49784e+04 -1.23013e+05 3.05559e+04 -9.24573e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 5.53358e+01 1.98156e-04 DD step 12859999 load imb.: force 2.2% Step Time Lambda 12860000 257200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04064e+03 1.18866e+04 2.14823e+01 5.32656e+01 -8.93087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38662e+04 -1.50948e+04 -1.23268e+05 3.10637e+04 -9.22040e+04 Temperature Pressure (bar) Constr. rmsd 3.04242e+02 9.24500e-01 1.97706e-04 DD step 12864999 load imb.: force 2.5% Step Time Lambda 12865000 257300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94183e+03 1.17377e+04 3.03649e+01 5.69705e+01 -8.91435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35543e+04 -1.48044e+04 -1.22735e+05 2.99900e+04 -9.27454e+04 Temperature Pressure (bar) Constr. rmsd 2.93726e+02 2.13144e+00 1.85552e-04 DD step 12869999 load imb.: force 4.0% Step Time Lambda 12870000 257400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91056e+03 1.16710e+04 1.79726e+01 4.83449e+01 -8.96670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31190e+04 -1.48181e+04 -1.22956e+05 3.06384e+04 -9.23178e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 3.52892e+01 1.91772e-04 DD step 12874999 load imb.: force 2.6% Step Time Lambda 12875000 257500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17270e+03 1.17892e+04 8.82111e+00 6.11231e+01 -8.84398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39642e+04 -1.51022e+04 -1.22474e+05 3.05420e+04 -9.19324e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 1.48988e+00 1.96445e-04 DD step 12879999 load imb.: force 2.4% Step Time Lambda 12880000 257600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94917e+03 1.18243e+04 2.57979e+01 5.20908e+01 -8.90936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36135e+04 -1.48629e+04 -1.22719e+05 3.03994e+04 -9.23191e+04 Temperature Pressure (bar) Constr. rmsd 2.97735e+02 -2.00781e+01 1.88382e-04 DD step 12884999 load imb.: force 4.6% Step Time Lambda 12885000 257700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20987e+03 1.21556e+04 2.63165e+01 5.95805e+01 -8.94832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41949e+04 -1.51754e+04 -1.23402e+05 3.10334e+04 -9.23687e+04 Temperature Pressure (bar) Constr. rmsd 3.03945e+02 5.55468e+01 2.11464e-04 DD step 12889999 load imb.: force 3.7% Step Time Lambda 12890000 257800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18081e+03 1.18594e+04 2.33498e+01 6.60507e+01 -8.97696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38275e+04 -1.51024e+04 -1.23570e+05 2.99523e+04 -9.36175e+04 Temperature Pressure (bar) Constr. rmsd 2.93356e+02 1.18827e+01 1.91267e-04 DD step 12894999 load imb.: force 1.8% Step Time Lambda 12895000 257900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99252e+03 1.17560e+04 2.00227e+01 4.39365e+01 -8.92147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36803e+04 -1.48831e+04 -1.22966e+05 3.02578e+04 -9.27078e+04 Temperature Pressure (bar) Constr. rmsd 2.96348e+02 1.97348e+00 1.90592e-04 DD step 12899999 load imb.: force 3.5% Step Time Lambda 12900000 258000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02373e+03 1.19375e+04 2.20006e+01 6.51529e+01 -8.88291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40661e+04 -1.49691e+04 -1.22816e+05 3.06697e+04 -9.21462e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 -2.84503e+01 1.85274e-04 DD step 12904999 load imb.: force 2.2% Step Time Lambda 12905000 258100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97404e+03 1.20106e+04 1.19417e+01 7.07683e+01 -8.91306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38926e+04 -1.50790e+04 -1.23035e+05 3.08262e+04 -9.22087e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 -2.75873e+01 2.08559e-04 DD step 12909999 load imb.: force 3.5% Step Time Lambda 12910000 258200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.19975e+04 2.20608e+01 3.61138e+01 -8.91911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43282e+04 -1.51029e+04 -1.23470e+05 3.05931e+04 -9.28764e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 6.72347e+01 1.95794e-04 DD step 12914999 load imb.: force 3.8% Step Time Lambda 12915000 258300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13212e+03 1.18076e+04 1.34694e+01 7.29314e+01 -8.93147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33151e+04 -1.48104e+04 -1.22414e+05 3.00465e+04 -9.23675e+04 Temperature Pressure (bar) Constr. rmsd 2.94278e+02 2.43846e+00 1.85510e-04 DD step 12919999 load imb.: force 3.7% Step Time Lambda 12920000 258400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02404e+03 1.17222e+04 2.36284e+01 4.36386e+01 -8.91821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38500e+04 -1.49414e+04 -1.23160e+05 3.05790e+04 -9.25809e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -8.32097e+00 1.92257e-04 DD step 12924999 load imb.: force 2.5% Step Time Lambda 12925000 258500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36463e+03 1.22137e+04 1.76916e+01 5.24311e+01 -8.97950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42985e+04 -1.54314e+04 -1.23876e+05 3.12577e+04 -9.26187e+04 Temperature Pressure (bar) Constr. rmsd 3.06141e+02 -1.95236e+01 2.12400e-04 DD step 12929999 load imb.: force 3.8% Step Time Lambda 12930000 258600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95137e+03 1.19331e+04 1.78844e+01 5.74448e+01 -8.88581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40253e+04 -1.49145e+04 -1.22838e+05 3.05188e+04 -9.23193e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 3.40622e+01 1.87416e-04 DD step 12934999 load imb.: force 1.9% Step Time Lambda 12935000 258700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01093e+03 1.19391e+04 9.26730e+00 6.13644e+01 -8.97450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44151e+04 -1.49883e+04 -1.24128e+05 3.05221e+04 -9.36056e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 -3.37732e+01 1.85059e-04 DD step 12939999 load imb.: force 3.5% Step Time Lambda 12940000 258800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87694e+03 1.19685e+04 3.00229e+01 6.06912e+01 -8.90571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41730e+04 -1.49716e+04 -1.23266e+05 3.03738e+04 -9.28917e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 3.57903e+01 1.82593e-04 DD step 12944999 load imb.: force 3.4% Step Time Lambda 12945000 258900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15809e+03 1.20248e+04 1.08165e+01 6.87257e+01 -8.91891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41724e+04 -1.49768e+04 -1.23076e+05 3.05776e+04 -9.24983e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 6.30773e+01 2.09342e-04 DD step 12949999 load imb.: force 5.7% Step Time Lambda 12950000 259000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06236e+03 1.20636e+04 1.66846e+01 5.00332e+01 -8.99080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39135e+04 -1.50905e+04 -1.23719e+05 3.03438e+04 -9.33755e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 -5.38486e+01 1.87083e-04 DD step 12954999 load imb.: force 2.9% Step Time Lambda 12955000 259100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17883e+03 1.20949e+04 2.96834e+01 5.22882e+01 -8.95279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40016e+04 -1.51719e+04 -1.23346e+05 3.06202e+04 -9.27254e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 -3.85465e+00 1.98914e-04 DD step 12959999 load imb.: force 1.2% Step Time Lambda 12960000 259200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95546e+03 1.19168e+04 1.11110e+01 5.10624e+01 -8.91754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39906e+04 -1.49537e+04 -1.23185e+05 3.14368e+04 -9.17484e+04 Temperature Pressure (bar) Constr. rmsd 3.07895e+02 8.96380e+01 2.06775e-04 DD step 12964999 load imb.: force 2.4% Step Time Lambda 12965000 259300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00208e+03 1.18302e+04 1.58974e+01 5.88390e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42628e+04 -1.48239e+04 -1.23497e+05 3.09436e+04 -9.25536e+04 Temperature Pressure (bar) Constr. rmsd 3.03065e+02 -1.08273e+00 1.97351e-04 DD step 12969999 load imb.: force 3.4% Step Time Lambda 12970000 259400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18304e+03 1.18149e+04 2.13140e+01 6.03258e+01 -8.93604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39957e+04 -1.50469e+04 -1.23323e+05 3.05510e+04 -9.27724e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -3.18056e+01 1.85154e-04 DD step 12974999 load imb.: force 2.8% Step Time Lambda 12975000 259500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09934e+03 1.18400e+04 2.04167e+01 5.33715e+01 -8.90018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43154e+04 -1.50502e+04 -1.23354e+05 3.04872e+04 -9.28671e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 -1.32990e+01 2.10453e-04 DD step 12979999 load imb.: force 2.1% Step Time Lambda 12980000 259600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06423e+03 1.19341e+04 2.05074e+01 6.02698e+01 -8.94961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37716e+04 -1.51371e+04 -1.23326e+05 3.07658e+04 -9.25600e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -5.88707e+01 1.93100e-04 DD step 12984999 load imb.: force 5.6% Step Time Lambda 12985000 259700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02476e+03 1.20221e+04 1.24459e+01 5.20000e+01 -8.90750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41699e+04 -1.50891e+04 -1.23223e+05 3.10815e+04 -9.21412e+04 Temperature Pressure (bar) Constr. rmsd 3.04416e+02 2.40478e+01 2.05572e-04 DD step 12989999 load imb.: force 1.9% Step Time Lambda 12990000 259800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04798e+03 1.18231e+04 2.97542e+01 4.53328e+01 -8.91035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38323e+04 -1.48303e+04 -1.22820e+05 3.04977e+04 -9.23221e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 4.93703e+01 1.93517e-04 DD step 12994999 load imb.: force 1.9% Step Time Lambda 12995000 259900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03716e+03 1.19971e+04 1.96032e+01 4.44208e+01 -8.96572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37832e+04 -1.50388e+04 -1.23381e+05 3.06184e+04 -9.27625e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 2.87848e+01 1.87251e-04 Writing checkpoint, step 12996210 at Sat Mar 7 09:19:23 2015 DD step 12999999 load imb.: force 1.7% Step Time Lambda 13000000 260000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13319e+03 1.18939e+04 2.50145e+01 4.61445e+01 -8.90570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38405e+04 -1.49277e+04 -1.22727e+05 3.11501e+04 -9.15769e+04 Temperature Pressure (bar) Constr. rmsd 3.05087e+02 6.45498e+01 2.03436e-04 DD step 13004999 load imb.: force 2.1% Step Time Lambda 13005000 260100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11329e+03 1.18708e+04 7.25061e+00 7.35004e+01 -8.96371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38419e+04 -1.49027e+04 -1.23317e+05 3.09420e+04 -9.23748e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 2.98419e+01 1.95085e-04 DD step 13009999 load imb.: force 2.3% Step Time Lambda 13010000 260200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01843e+03 1.19600e+04 1.89468e+01 7.95140e+01 -8.88551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40723e+04 -1.50114e+04 -1.22862e+05 3.07280e+04 -9.21340e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 -2.91637e+01 1.98292e-04 DD step 13014999 load imb.: force 2.0% Step Time Lambda 13015000 260300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93714e+03 1.20283e+04 2.75771e+01 4.90999e+01 -8.90675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43264e+04 -1.51745e+04 -1.23526e+05 3.07267e+04 -9.27996e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 -4.68708e+01 1.95065e-04 DD step 13019999 load imb.: force 2.2% Step Time Lambda 13020000 260400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97297e+03 1.17919e+04 1.63417e+01 7.76399e+01 -8.90067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45538e+04 -1.50129e+04 -1.23715e+05 3.08552e+04 -9.28594e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 3.16123e+01 1.92177e-04 DD step 13024999 load imb.: force 2.3% Step Time Lambda 13025000 260500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95594e+03 1.18027e+04 1.43030e+01 7.37851e+01 -8.92496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34934e+04 -1.48412e+04 -1.22737e+05 3.03094e+04 -9.24280e+04 Temperature Pressure (bar) Constr. rmsd 2.96854e+02 -6.65577e+01 1.89681e-04 DD step 13029999 load imb.: force 2.0% Step Time Lambda 13030000 260600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05331e+03 1.18717e+04 5.51154e+00 6.49413e+01 -8.91909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42092e+04 -1.50420e+04 -1.23447e+05 3.02315e+04 -9.32152e+04 Temperature Pressure (bar) Constr. rmsd 2.96091e+02 -2.29007e+01 1.96089e-04 DD step 13034999 load imb.: force 2.6% Step Time Lambda 13035000 260700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12699e+03 1.17853e+04 1.61216e+01 5.52749e+01 -8.98323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30780e+04 -1.49640e+04 -1.22891e+05 3.08073e+04 -9.20832e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 1.41129e+01 2.00015e-04 DD step 13039999 load imb.: force 3.7% Step Time Lambda 13040000 260800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07189e+03 1.19510e+04 8.00286e+00 7.22241e+01 -8.93914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41040e+04 -1.50154e+04 -1.23408e+05 3.04943e+04 -9.29134e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 -1.10102e+02 1.89274e-04 DD step 13044999 load imb.: force 4.5% Step Time Lambda 13045000 260900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03231e+03 1.18004e+04 2.05990e+01 7.24892e+01 -8.91103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36260e+04 -1.49969e+04 -1.22807e+05 3.09643e+04 -9.18430e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 3.68957e+01 1.92859e-04 DD step 13049999 load imb.: force 2.5% Step Time Lambda 13050000 261000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08462e+03 1.19710e+04 2.01793e+01 5.05787e+01 -8.91800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40418e+04 -1.51096e+04 -1.23205e+05 3.04969e+04 -9.27081e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 6.24148e+01 2.14541e-04 DD step 13054999 load imb.: force 2.1% Step Time Lambda 13055000 261100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97403e+03 1.18616e+04 1.35301e+01 6.07339e+01 -8.94465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37335e+04 -1.49567e+04 -1.23227e+05 3.08175e+04 -9.24093e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 -2.47938e+01 1.94849e-04 DD step 13059999 load imb.: force 4.3% Step Time Lambda 13060000 261200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10244e+03 1.19268e+04 1.25569e+01 5.62638e+01 -8.89221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37681e+04 -1.49938e+04 -1.22586e+05 3.04112e+04 -9.21747e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 2.37070e+01 1.93350e-04 DD step 13064999 load imb.: force 2.8% Step Time Lambda 13065000 261300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23955e+03 1.18394e+04 3.36999e+01 6.74430e+01 -8.89011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40081e+04 -1.48832e+04 -1.22612e+05 3.06288e+04 -9.19836e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 -7.28651e+01 2.02519e-04 DD step 13069999 load imb.: force 1.7% Step Time Lambda 13070000 261400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94075e+03 1.18564e+04 2.14530e+01 7.65718e+01 -8.89914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33276e+04 -1.49697e+04 -1.22394e+05 3.04516e+04 -9.19419e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -6.04616e+01 2.03377e-04 DD step 13074999 load imb.: force 2.8% Step Time Lambda 13075000 261500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07910e+03 1.19445e+04 1.81216e+01 7.30348e+01 -8.90749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37301e+04 -1.49842e+04 -1.22674e+05 3.02026e+04 -9.24719e+04 Temperature Pressure (bar) Constr. rmsd 2.95807e+02 3.14715e+01 1.92652e-04 DD step 13079999 load imb.: force 1.8% Step Time Lambda 13080000 261600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09418e+03 1.19776e+04 1.91406e+01 5.46844e+01 -8.86956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44536e+04 -1.49595e+04 -1.22963e+05 3.00046e+04 -9.29585e+04 Temperature Pressure (bar) Constr. rmsd 2.93868e+02 3.98265e+00 2.04002e-04 DD step 13084999 load imb.: force 3.8% Step Time Lambda 13085000 261700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00536e+03 1.18447e+04 1.87243e+01 4.26442e+01 -8.96295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37113e+04 -1.50140e+04 -1.23443e+05 3.09052e+04 -9.25383e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 -3.06897e+01 1.95439e-04 DD step 13089999 load imb.: force 4.4% Step Time Lambda 13090000 261800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15050e+03 1.18988e+04 2.32559e+01 7.04821e+01 -8.95974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42248e+04 -1.51065e+04 -1.23786e+05 3.07544e+04 -9.30313e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 8.35811e+01 2.07653e-04 DD step 13094999 load imb.: force 5.7% Step Time Lambda 13095000 261900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13720e+03 1.19410e+04 3.02318e+01 7.24853e+01 -8.95812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36286e+04 -1.49576e+04 -1.22987e+05 3.07336e+04 -9.22529e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 -4.11124e+01 1.84366e-04 DD step 13099999 load imb.: force 3.5% Step Time Lambda 13100000 262000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01745e+03 1.17524e+04 1.61938e+01 4.74073e+01 -8.97022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36379e+04 -1.49454e+04 -1.23452e+05 3.06354e+04 -9.28166e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 3.35439e+01 2.00886e-04 DD step 13104999 load imb.: force 2.6% Step Time Lambda 13105000 262100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80228e+03 1.19331e+04 4.63808e+00 6.38149e+01 -8.89024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34879e+04 -1.49061e+04 -1.22493e+05 3.07703e+04 -9.17222e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 -1.67616e+01 2.07202e-04 DD step 13109999 load imb.: force 1.7% Step Time Lambda 13110000 262200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14963e+03 1.18493e+04 7.26009e+00 5.59757e+01 -8.93392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37226e+04 -1.50378e+04 -1.23037e+05 3.03703e+04 -9.26671e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 9.03653e+00 1.94009e-04 DD step 13114999 load imb.: force 0.6% Step Time Lambda 13115000 262300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78279e+03 1.19825e+04 2.75606e+01 5.54720e+01 -8.90885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43233e+04 -1.50846e+04 -1.23648e+05 3.05157e+04 -9.31323e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 6.68670e+00 1.94692e-04 DD step 13119999 load imb.: force 2.0% Step Time Lambda 13120000 262400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96672e+03 1.17162e+04 2.92468e+01 7.57506e+01 -8.90008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38798e+04 -1.49354e+04 -1.23028e+05 3.06185e+04 -9.24096e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 7.28762e+01 1.96677e-04 DD step 13124999 load imb.: force 3.0% Step Time Lambda 13125000 262500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11530e+03 1.18390e+04 3.19680e+01 5.60439e+01 -8.95346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34069e+04 -1.49557e+04 -1.22855e+05 3.02050e+04 -9.26499e+04 Temperature Pressure (bar) Constr. rmsd 2.95831e+02 -2.40399e+00 1.83419e-04 DD step 13129999 load imb.: force 2.5% Step Time Lambda 13130000 262600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09993e+03 1.19272e+04 4.47306e+01 7.47968e+01 -8.91272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41586e+04 -1.50017e+04 -1.23141e+05 3.02894e+04 -9.28515e+04 Temperature Pressure (bar) Constr. rmsd 2.96658e+02 -6.87702e+01 2.08818e-04 DD step 13134999 load imb.: force 3.5% Step Time Lambda 13135000 262700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22381e+03 1.18531e+04 2.04731e+01 5.80329e+01 -8.91345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39010e+04 -1.50538e+04 -1.22934e+05 3.04541e+04 -9.24798e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 -7.14747e+01 1.89780e-04 DD step 13139999 load imb.: force 5.7% Step Time Lambda 13140000 262800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93657e+03 1.18004e+04 1.88749e+01 4.73305e+01 -8.97197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39493e+04 -1.50092e+04 -1.23875e+05 3.05895e+04 -9.32856e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 -9.27889e+01 2.01325e-04 DD step 13144999 load imb.: force 2.7% Step Time Lambda 13145000 262900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90269e+03 1.19138e+04 1.51127e+01 6.56051e+01 -8.90130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47242e+04 -1.49239e+04 -1.23764e+05 3.06657e+04 -9.30982e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 -3.11322e+01 1.89634e-04 DD step 13149999 load imb.: force 3.1% Step Time Lambda 13150000 263000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82733e+03 1.16109e+04 1.76398e+01 4.09555e+01 -8.89827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33703e+04 -1.47832e+04 -1.22639e+05 3.07486e+04 -9.18908e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 -2.42234e+01 2.10198e-04 DD step 13154999 load imb.: force 2.3% Step Time Lambda 13155000 263100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15167e+03 1.21644e+04 1.71877e+01 7.58445e+01 -8.95700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45700e+04 -1.51111e+04 -1.23842e+05 3.08707e+04 -9.29713e+04 Temperature Pressure (bar) Constr. rmsd 3.02351e+02 5.91214e+00 1.94423e-04 DD step 13159999 load imb.: force 4.4% Step Time Lambda 13160000 263200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02550e+03 1.16116e+04 3.35349e+01 5.67843e+01 -8.92362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41047e+04 -1.49013e+04 -1.23515e+05 3.05356e+04 -9.29793e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 5.65111e+01 1.92868e-04 DD step 13164999 load imb.: force 2.9% Step Time Lambda 13165000 263300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09595e+03 1.18563e+04 2.85140e+01 5.11214e+01 -8.92794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41691e+04 -1.50525e+04 -1.23469e+05 3.05169e+04 -9.29522e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 -5.75853e+01 1.91420e-04 DD step 13169999 load imb.: force 3.4% Step Time Lambda 13170000 263400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04274e+03 1.18681e+04 1.83354e+01 6.84228e+01 -8.99358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41913e+04 -1.49889e+04 -1.24118e+05 3.06888e+04 -9.34297e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 3.09422e+01 2.11201e-04 DD step 13174999 load imb.: force 1.5% Step Time Lambda 13175000 263500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02943e+03 1.19838e+04 1.21329e+01 7.52062e+01 -8.89745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38768e+04 -1.51073e+04 -1.22858e+05 3.08138e+04 -9.20441e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 6.93634e+00 1.94960e-04 DD step 13179999 load imb.: force 3.4% Step Time Lambda 13180000 263600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09838e+03 1.16923e+04 2.03893e+01 5.45154e+01 -8.91478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42605e+04 -1.48804e+04 -1.23423e+05 3.04233e+04 -9.29998e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 3.12710e+01 1.84209e-04 DD step 13184999 load imb.: force 2.5% Step Time Lambda 13185000 263700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18721e+03 1.16027e+04 2.14558e+01 4.72183e+01 -8.93084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37118e+04 -1.50127e+04 -1.23174e+05 3.04436e+04 -9.27308e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 -8.12285e+00 1.87332e-04 DD step 13189999 load imb.: force 3.4% Step Time Lambda 13190000 263800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18584e+03 1.19103e+04 1.26340e+01 5.99245e+01 -8.90684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35444e+04 -1.50479e+04 -1.22492e+05 3.06445e+04 -9.18474e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 1.07326e+02 1.91412e-04 DD step 13194999 load imb.: force 2.9% Step Time Lambda 13195000 263900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01018e+03 1.19634e+04 1.53342e+01 7.27303e+01 -8.92485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41154e+04 -1.51353e+04 -1.23438e+05 3.10411e+04 -9.23964e+04 Temperature Pressure (bar) Constr. rmsd 3.04020e+02 -1.14929e+01 1.94678e-04 Writing checkpoint, step 13195700 at Sat Mar 7 09:34:23 2015 DD step 13199999 load imb.: force 2.2% Step Time Lambda 13200000 264000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07084e+03 1.19542e+04 1.23206e+01 3.36806e+01 -8.91484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38779e+04 -1.51539e+04 -1.23109e+05 3.08729e+04 -9.22363e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 -2.19445e+01 2.13355e-04 DD step 13204999 load imb.: force 3.1% Step Time Lambda 13205000 264100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99413e+03 1.18034e+04 8.25415e+00 4.72766e+01 -8.92098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39342e+04 -1.49089e+04 -1.23200e+05 3.05785e+04 -9.26213e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 -3.38086e+01 1.97816e-04 DD step 13209999 load imb.: force 3.3% Step Time Lambda 13210000 264200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22566e+03 1.18200e+04 1.60271e+01 8.41343e+01 -8.99741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39960e+04 -1.50986e+04 -1.23923e+05 3.03396e+04 -9.35832e+04 Temperature Pressure (bar) Constr. rmsd 2.97149e+02 5.46567e+01 1.80854e-04 DD step 13214999 load imb.: force 2.8% Step Time Lambda 13215000 264300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10417e+03 1.18217e+04 2.13623e+01 5.18593e+01 -8.96640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40079e+04 -1.51778e+04 -1.23851e+05 3.06468e+04 -9.32038e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 4.88388e+01 2.02042e-04 DD step 13219999 load imb.: force 2.5% Step Time Lambda 13220000 264400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91465e+03 1.18742e+04 2.18680e+01 5.61013e+01 -8.93602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36905e+04 -1.49602e+04 -1.23144e+05 3.08219e+04 -9.23221e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 3.85369e+01 1.90637e-04 DD step 13224999 load imb.: force 1.6% Step Time Lambda 13225000 264500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97961e+03 1.17791e+04 2.75333e+01 5.21987e+01 -8.96938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31914e+04 -1.49346e+04 -1.22981e+05 3.06111e+04 -9.23702e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -6.67273e+01 2.03774e-04 DD step 13229999 load imb.: force 3.5% Step Time Lambda 13230000 264600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10646e+03 1.19896e+04 2.20807e+01 6.79156e+01 -8.88555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.51129e+04 -1.23362e+05 3.07014e+04 -9.26607e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 4.15723e+01 1.98811e-04 DD step 13234999 load imb.: force 2.8% Step Time Lambda 13235000 264700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09755e+03 1.18474e+04 2.21615e+01 4.21435e+01 -8.94032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35966e+04 -1.49602e+04 -1.22951e+05 3.07306e+04 -9.22201e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 2.37343e+01 2.00176e-04 DD step 13239999 load imb.: force 2.5% Step Time Lambda 13240000 264800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96158e+03 1.20615e+04 9.97127e+00 4.40878e+01 -8.90983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40308e+04 -1.50868e+04 -1.23139e+05 3.05967e+04 -9.25421e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -3.55626e+01 1.98184e-04 DD step 13244999 load imb.: force 2.0% Step Time Lambda 13245000 264900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07184e+03 1.18264e+04 1.45494e+01 7.01848e+01 -8.92027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38885e+04 -1.49261e+04 -1.23034e+05 3.06344e+04 -9.24000e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 -3.09065e+01 1.94431e-04 DD step 13249999 load imb.: force 2.5% Step Time Lambda 13250000 265000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85627e+03 1.19065e+04 1.88221e+01 7.85574e+01 -8.89546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41210e+04 -1.49495e+04 -1.23165e+05 3.07499e+04 -9.24151e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 6.79854e+01 2.04750e-04 DD step 13254999 load imb.: force 3.7% Step Time Lambda 13255000 265100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95245e+03 1.20479e+04 1.67849e+01 4.59048e+01 -8.97673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37412e+04 -1.50689e+04 -1.23514e+05 3.08430e+04 -9.26714e+04 Temperature Pressure (bar) Constr. rmsd 3.02079e+02 2.88998e+00 1.85602e-04 DD step 13259999 load imb.: force 3.7% Step Time Lambda 13260000 265200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98980e+03 1.18746e+04 1.11312e+01 3.61423e+01 -8.92649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40265e+04 -1.49318e+04 -1.23312e+05 3.11529e+04 -9.21587e+04 Temperature Pressure (bar) Constr. rmsd 3.05115e+02 5.37293e+01 1.87959e-04 DD step 13264999 load imb.: force 3.2% Step Time Lambda 13265000 265300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10215e+03 1.19098e+04 2.71323e+01 7.44033e+01 -8.97125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33465e+04 -1.48822e+04 -1.22828e+05 3.09744e+04 -9.18532e+04 Temperature Pressure (bar) Constr. rmsd 3.03367e+02 -4.72124e+01 1.89992e-04 DD step 13269999 load imb.: force 3.8% Step Time Lambda 13270000 265400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04643e+03 1.18932e+04 1.36566e+01 5.15027e+01 -8.95062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41803e+04 -1.50040e+04 -1.23686e+05 3.05606e+04 -9.31251e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 -6.74073e+01 2.03102e-04 DD step 13274999 load imb.: force 3.3% Step Time Lambda 13275000 265500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11705e+03 1.18111e+04 1.83880e+01 4.54431e+01 -8.92529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34423e+04 -1.51384e+04 -1.22842e+05 3.04672e+04 -9.23744e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -4.33364e+01 2.00319e-04 DD step 13279999 load imb.: force 3.6% Step Time Lambda 13280000 265600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02923e+03 1.18748e+04 2.00083e+01 4.33377e+01 -8.91487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.49392e+04 -1.22995e+05 3.07269e+04 -9.22682e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 2.76787e+01 2.02610e-04 DD step 13284999 load imb.: force 3.3% Step Time Lambda 13285000 265700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17792e+03 1.20197e+04 2.46348e+01 6.46376e+01 -8.94203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43263e+04 -1.50711e+04 -1.23531e+05 3.06117e+04 -9.29190e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 -7.14621e+01 1.95944e-04 DD step 13289999 load imb.: force 3.6% Step Time Lambda 13290000 265800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21484e+03 1.18270e+04 1.37181e+01 6.04970e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36139e+04 -1.49357e+04 -1.22829e+05 3.08422e+04 -9.19869e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 5.80873e+01 2.03947e-04 DD step 13294999 load imb.: force 2.9% Step Time Lambda 13295000 265900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12993e+03 1.20854e+04 8.35103e+00 7.60583e+01 -8.94337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41592e+04 -1.50716e+04 -1.23365e+05 3.02869e+04 -9.30779e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 -3.19797e+01 2.02034e-04 DD step 13299999 load imb.: force 3.4% Step Time Lambda 13300000 266000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93003e+03 1.18310e+04 1.19784e+01 6.16409e+01 -8.93214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39634e+04 -1.48847e+04 -1.23335e+05 3.05659e+04 -9.27690e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 -4.92612e+01 1.92873e-04 DD step 13304999 load imb.: force 3.7% Step Time Lambda 13305000 266100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09227e+03 1.20678e+04 2.25819e+01 4.69920e+01 -8.92971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.51503e+04 -1.23674e+05 3.05620e+04 -9.31119e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 7.71467e+01 1.99819e-04 DD step 13309999 load imb.: force 2.1% Step Time Lambda 13310000 266200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06986e+03 1.19269e+04 1.57208e+01 7.55315e+01 -8.95501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35654e+04 -1.49535e+04 -1.22981e+05 3.07780e+04 -9.22029e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 -6.77590e+01 1.94233e-04 DD step 13314999 load imb.: force 2.0% Step Time Lambda 13315000 266300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10217e+03 1.19798e+04 1.01432e+01 5.10080e+01 -8.93463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37911e+04 -1.51418e+04 -1.23136e+05 3.06788e+04 -9.24573e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 -3.17096e+01 2.02666e-04 DD step 13319999 load imb.: force 2.3% Step Time Lambda 13320000 266400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05264e+03 1.18695e+04 1.41718e+01 7.75276e+01 -8.91222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38747e+04 -1.50835e+04 -1.23067e+05 3.01766e+04 -9.28899e+04 Temperature Pressure (bar) Constr. rmsd 2.95553e+02 6.54272e+01 1.82371e-04 DD step 13324999 load imb.: force 2.2% Step Time Lambda 13325000 266500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02455e+03 1.17590e+04 1.66025e+01 4.85081e+01 -8.93915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35584e+04 -1.49938e+04 -1.23095e+05 3.07226e+04 -9.23725e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 2.40530e+01 1.85645e-04 DD step 13329999 load imb.: force 4.1% Step Time Lambda 13330000 266600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19706e+03 1.17277e+04 2.21026e+01 6.28601e+01 -8.91700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41059e+04 -1.50764e+04 -1.23343e+05 3.09453e+04 -9.23973e+04 Temperature Pressure (bar) Constr. rmsd 3.03081e+02 4.42893e+01 1.96057e-04 DD step 13334999 load imb.: force 5.4% Step Time Lambda 13335000 266700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14623e+03 1.19538e+04 1.61212e+01 8.41962e+01 -8.93273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41605e+04 -1.51324e+04 -1.23420e+05 3.10664e+04 -9.23536e+04 Temperature Pressure (bar) Constr. rmsd 3.04268e+02 3.65806e+01 1.93142e-04 DD step 13339999 load imb.: force 1.7% Step Time Lambda 13340000 266800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90289e+03 1.20014e+04 2.45473e+01 6.01896e+01 -8.92983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39394e+04 -1.48279e+04 -1.23077e+05 3.07858e+04 -9.22908e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 -2.07932e+01 1.95496e-04 DD step 13344999 load imb.: force 1.7% Step Time Lambda 13345000 266900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90092e+03 1.18008e+04 2.49404e+01 5.94788e+01 -8.92452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40197e+04 -1.48759e+04 -1.23355e+05 3.05585e+04 -9.27962e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 9.64670e+00 2.03938e-04 DD step 13349999 load imb.: force 1.7% Step Time Lambda 13350000 267000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11798e+03 1.21621e+04 1.61694e+01 5.14275e+01 -8.94036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41458e+04 -1.50834e+04 -1.23285e+05 3.01848e+04 -9.31003e+04 Temperature Pressure (bar) Constr. rmsd 2.95633e+02 2.30253e+01 1.86689e-04 DD step 13354999 load imb.: force 3.2% Step Time Lambda 13355000 267100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13859e+03 1.20533e+04 1.99443e+01 4.96766e+01 -8.90899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38004e+04 -1.52206e+04 -1.22849e+05 3.02657e+04 -9.25836e+04 Temperature Pressure (bar) Constr. rmsd 2.96425e+02 -1.81311e+01 1.93739e-04 DD step 13359999 load imb.: force 2.8% Step Time Lambda 13360000 267200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12208e+03 1.19413e+04 2.16881e+01 6.60245e+01 -8.96969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36535e+04 -1.50347e+04 -1.23234e+05 3.08225e+04 -9.24115e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 -6.82600e+00 1.91168e-04 DD step 13364999 load imb.: force 2.5% Step Time Lambda 13365000 267300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98630e+03 1.17821e+04 1.21567e+01 8.00383e+01 -8.94016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40418e+04 -1.49548e+04 -1.23538e+05 3.05607e+04 -9.29769e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 3.58439e+01 1.80976e-04 DD step 13369999 load imb.: force 1.4% Step Time Lambda 13370000 267400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01896e+03 1.17878e+04 7.18492e+00 7.76020e+01 -8.95500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35366e+04 -1.50034e+04 -1.23198e+05 3.07223e+04 -9.24762e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -5.05509e+01 1.87228e-04 DD step 13374999 load imb.: force 1.4% Step Time Lambda 13375000 267500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04719e+03 1.19952e+04 1.09552e+01 9.66684e+01 -8.96807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35196e+04 -1.50687e+04 -1.23119e+05 3.08881e+04 -9.22310e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 -1.44031e+01 2.00954e-04 DD step 13379999 load imb.: force 2.1% Step Time Lambda 13380000 267600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98643e+03 1.17088e+04 1.38782e+01 5.05113e+01 -8.94570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39953e+04 -1.48280e+04 -1.23521e+05 3.11151e+04 -9.24056e+04 Temperature Pressure (bar) Constr. rmsd 3.04744e+02 4.66135e+01 2.10919e-04 DD step 13384999 load imb.: force 4.2% Step Time Lambda 13385000 267700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02933e+03 1.16290e+04 1.36037e+01 4.05799e+01 -8.86351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35145e+04 -1.49825e+04 -1.22420e+05 3.03986e+04 -9.20210e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 9.79346e+00 1.91296e-04 DD step 13389999 load imb.: force 2.6% Step Time Lambda 13390000 267800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96279e+03 1.18823e+04 1.12934e+01 5.57641e+01 -8.89729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43541e+04 -1.51125e+04 -1.23527e+05 3.04190e+04 -9.31084e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 -3.36548e+01 1.91027e-04 DD step 13394999 load imb.: force 2.0% Step Time Lambda 13395000 267900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.17445e+04 1.56439e+01 4.46078e+01 -8.95033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34032e+04 -1.49817e+04 -1.23059e+05 3.10287e+04 -9.20301e+04 Temperature Pressure (bar) Constr. rmsd 3.03899e+02 4.11969e+01 2.10780e-04 Writing checkpoint, step 13395375 at Sat Mar 7 09:49:23 2015 DD step 13399999 load imb.: force 2.1% Step Time Lambda 13400000 268000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86504e+03 1.20788e+04 1.45154e+01 5.34984e+01 -8.89996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45916e+04 -1.48347e+04 -1.23414e+05 3.09972e+04 -9.24169e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 8.89206e+00 2.03343e-04 DD step 13404999 load imb.: force 3.3% Step Time Lambda 13405000 268100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15271e+03 1.19044e+04 1.78364e+01 6.83336e+01 -8.91649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40285e+04 -1.51636e+04 -1.23214e+05 3.03418e+04 -9.28719e+04 Temperature Pressure (bar) Constr. rmsd 2.97171e+02 -4.47917e+01 1.92290e-04 DD step 13409999 load imb.: force 2.2% Step Time Lambda 13410000 268200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12499e+03 1.18827e+04 9.65330e+00 5.66354e+01 -8.91800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38966e+04 -1.49715e+04 -1.22974e+05 3.06760e+04 -9.22982e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 -4.22395e+01 2.10095e-04 DD step 13414999 load imb.: force 4.4% Step Time Lambda 13415000 268300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06579e+03 1.18039e+04 1.72805e+01 5.84870e+01 -8.91604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47681e+04 -1.50520e+04 -1.24035e+05 3.12930e+04 -9.27421e+04 Temperature Pressure (bar) Constr. rmsd 3.06487e+02 3.64158e+01 2.24475e-04 DD step 13419999 load imb.: force 2.5% Step Time Lambda 13420000 268400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94864e+03 1.19749e+04 1.99410e+01 6.40500e+01 -8.98777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36037e+04 -1.49868e+04 -1.23461e+05 3.10146e+04 -9.24461e+04 Temperature Pressure (bar) Constr. rmsd 3.03760e+02 -1.50292e+00 2.08412e-04 DD step 13424999 load imb.: force 1.7% Step Time Lambda 13425000 268500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08529e+03 1.17006e+04 9.04841e+00 5.64448e+01 -8.92884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34844e+04 -1.50262e+04 -1.22948e+05 3.06302e+04 -9.23174e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 -6.29650e+01 1.93845e-04 DD step 13429999 load imb.: force 5.2% Step Time Lambda 13430000 268600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96839e+03 1.17612e+04 1.33566e+01 6.07736e+01 -8.96318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41668e+04 -1.48886e+04 -1.23884e+05 3.06812e+04 -9.32023e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 1.18324e+02 1.94852e-04 DD step 13434999 load imb.: force 2.7% Step Time Lambda 13435000 268700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84586e+03 1.20437e+04 1.64176e+01 5.35804e+01 -8.90436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41861e+04 -1.49884e+04 -1.23259e+05 3.05392e+04 -9.27193e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -4.55078e+01 1.92924e-04 DD step 13439999 load imb.: force 3.0% Step Time Lambda 13440000 268800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16462e+03 1.18067e+04 2.02535e+01 5.85906e+01 -8.92179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35125e+04 -1.49684e+04 -1.22649e+05 3.06130e+04 -9.20356e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 6.77273e+00 2.09308e-04 DD step 13444999 load imb.: force 2.8% Step Time Lambda 13445000 268900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06976e+03 1.20651e+04 1.49053e+01 4.99385e+01 -8.91714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40727e+04 -1.50070e+04 -1.23051e+05 3.07236e+04 -9.23278e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 -2.67605e+01 1.94741e-04 DD step 13449999 load imb.: force 3.1% Step Time Lambda 13450000 269000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94668e+03 1.17521e+04 1.47011e+01 4.68633e+01 -8.91787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37830e+04 -1.48879e+04 -1.23089e+05 3.10689e+04 -9.20203e+04 Temperature Pressure (bar) Constr. rmsd 3.04292e+02 -6.02951e+01 2.05278e-04 DD step 13454999 load imb.: force 3.4% Step Time Lambda 13455000 269100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08210e+03 1.20802e+04 2.75546e+01 5.57472e+01 -8.91942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39494e+04 -1.51907e+04 -1.23089e+05 3.06072e+04 -9.24815e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 2.69954e+01 1.90330e-04 DD step 13459999 load imb.: force 1.6% Step Time Lambda 13460000 269200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98289e+03 1.18828e+04 2.61789e+01 7.47717e+01 -8.87584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42649e+04 -1.49631e+04 -1.23020e+05 3.08457e+04 -9.21741e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 1.58657e+02 2.02353e-04 DD step 13464999 load imb.: force 1.9% Step Time Lambda 13465000 269300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10911e+03 1.15952e+04 2.16680e+01 6.85889e+01 -8.89290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40151e+04 -1.49213e+04 -1.23071e+05 3.05993e+04 -9.24715e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 5.56326e+01 1.97350e-04 DD step 13469999 load imb.: force 2.8% Step Time Lambda 13470000 269400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10042e+03 1.18432e+04 6.35202e+00 8.16371e+01 -8.91516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43847e+04 -1.50897e+04 -1.23595e+05 3.09345e+04 -9.26600e+04 Temperature Pressure (bar) Constr. rmsd 3.02976e+02 -1.63808e+02 2.02459e-04 DD step 13474999 load imb.: force 4.5% Step Time Lambda 13475000 269500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27098e+03 1.19582e+04 1.71404e+01 6.00594e+01 -8.96177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39453e+04 -1.51606e+04 -1.23417e+05 3.08324e+04 -9.25849e+04 Temperature Pressure (bar) Constr. rmsd 3.01976e+02 -6.25534e+01 2.03129e-04 DD step 13479999 load imb.: force 1.4% Step Time Lambda 13480000 269600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16935e+03 1.18711e+04 2.35846e+01 7.55857e+01 -8.93528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34135e+04 -1.51336e+04 -1.22760e+05 3.08433e+04 -9.19170e+04 Temperature Pressure (bar) Constr. rmsd 3.02083e+02 1.25209e+00 1.99362e-04 DD step 13484999 load imb.: force 2.7% Step Time Lambda 13485000 269700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97149e+03 1.20401e+04 2.32076e+01 5.90936e+01 -8.93905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38435e+04 -1.49624e+04 -1.23103e+05 3.03093e+04 -9.27933e+04 Temperature Pressure (bar) Constr. rmsd 2.96852e+02 -3.78549e+01 1.93882e-04 DD step 13489999 load imb.: force 3.4% Step Time Lambda 13490000 269800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25054e+03 1.20166e+04 1.97677e+01 5.77463e+01 -8.90215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48030e+04 -1.52313e+04 -1.23711e+05 3.05507e+04 -9.31605e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -4.70238e+01 2.00667e-04 DD step 13494999 load imb.: force 1.9% Step Time Lambda 13495000 269900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06986e+03 1.20011e+04 1.26444e+01 6.51779e+01 -8.90197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43246e+04 -1.52145e+04 -1.23410e+05 3.05523e+04 -9.28577e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 6.38721e+01 2.01630e-04 DD step 13499999 load imb.: force 3.9% Step Time Lambda 13500000 270000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22871e+03 1.19848e+04 1.04895e+01 6.06333e+01 -8.94418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39356e+04 -1.51356e+04 -1.23228e+05 3.04075e+04 -9.28208e+04 Temperature Pressure (bar) Constr. rmsd 2.97814e+02 -5.80813e+01 1.96677e-04 DD step 13504999 load imb.: force 2.1% Step Time Lambda 13505000 270100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19181e+03 1.18201e+04 1.11195e+01 8.62030e+01 -8.87133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42359e+04 -1.50469e+04 -1.22887e+05 3.02321e+04 -9.26546e+04 Temperature Pressure (bar) Constr. rmsd 2.96097e+02 5.06777e+01 1.90732e-04 DD step 13509999 load imb.: force 2.2% Step Time Lambda 13510000 270200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87086e+03 1.21486e+04 1.23645e+01 9.36020e+01 -8.89080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45628e+04 -1.50702e+04 -1.23416e+05 2.99619e+04 -9.34537e+04 Temperature Pressure (bar) Constr. rmsd 2.93451e+02 3.97953e+01 1.94036e-04 DD step 13514999 load imb.: force 3.7% Step Time Lambda 13515000 270300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10989e+03 1.20185e+04 2.83523e+01 5.12160e+01 -8.90531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43645e+04 -1.52436e+04 -1.23453e+05 3.03180e+04 -9.31353e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 1.83289e+01 1.98565e-04 DD step 13519999 load imb.: force 3.9% Step Time Lambda 13520000 270400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05427e+03 1.19450e+04 2.26914e+01 4.07092e+01 -8.88886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38192e+04 -1.49672e+04 -1.22612e+05 3.08384e+04 -9.17740e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 -2.14461e+01 2.08794e-04 DD step 13524999 load imb.: force 4.3% Step Time Lambda 13525000 270500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80312e+03 1.17596e+04 1.22850e+01 6.27881e+01 -8.90374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.48810e+04 -1.23358e+05 3.00324e+04 -9.33260e+04 Temperature Pressure (bar) Constr. rmsd 2.94141e+02 2.05052e+01 1.85398e-04 DD step 13529999 load imb.: force 2.7% Step Time Lambda 13530000 270600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18680e+03 1.21023e+04 1.89483e+01 6.12827e+01 -8.95071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40364e+04 -1.51670e+04 -1.23341e+05 3.04084e+04 -9.29328e+04 Temperature Pressure (bar) Constr. rmsd 2.97823e+02 -9.34452e-01 2.07763e-04 DD step 13534999 load imb.: force 2.8% Step Time Lambda 13535000 270700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99725e+03 1.16809e+04 3.01546e+01 5.46982e+01 -8.94497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35492e+04 -1.49256e+04 -1.23161e+05 3.09056e+04 -9.22559e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 8.87993e+01 1.99886e-04 DD step 13539999 load imb.: force 5.4% Step Time Lambda 13540000 270800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.18988e+04 1.13762e+01 5.72450e+01 -8.97483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40588e+04 -1.50167e+04 -1.23737e+05 3.08426e+04 -9.28948e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 3.55727e+01 1.96868e-04 DD step 13544999 load imb.: force 1.8% Step Time Lambda 13545000 270900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20640e+03 1.20531e+04 8.10550e+00 5.39053e+01 -8.91218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38943e+04 -1.51139e+04 -1.22808e+05 3.03008e+04 -9.25076e+04 Temperature Pressure (bar) Constr. rmsd 2.96769e+02 -3.79258e+01 1.96430e-04 DD step 13549999 load imb.: force 3.0% Step Time Lambda 13550000 271000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08774e+03 1.19321e+04 3.00259e+01 8.21324e+01 -8.91946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39637e+04 -1.50436e+04 -1.23070e+05 3.04620e+04 -9.26080e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 4.09150e+00 1.85979e-04 DD step 13554999 load imb.: force 1.0% Step Time Lambda 13555000 271100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08980e+03 1.19124e+04 3.03846e+00 7.35678e+01 -8.91227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36896e+04 -1.51213e+04 -1.22855e+05 3.09947e+04 -9.18601e+04 Temperature Pressure (bar) Constr. rmsd 3.03566e+02 7.53936e+00 1.87271e-04 DD step 13559999 load imb.: force 1.7% Step Time Lambda 13560000 271200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26492e+03 1.19173e+04 1.61798e+01 5.47629e+01 -8.94011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38498e+04 -1.50473e+04 -1.23045e+05 3.08992e+04 -9.21459e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 -9.27651e+01 1.94806e-04 DD step 13564999 load imb.: force 2.2% Step Time Lambda 13565000 271300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04119e+03 1.22286e+04 1.23114e+01 5.97374e+01 -8.95472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45078e+04 -1.50925e+04 -1.23806e+05 3.05068e+04 -9.32988e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 1.97837e+01 2.05313e-04 DD step 13569999 load imb.: force 3.2% Step Time Lambda 13570000 271400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11952e+03 1.21065e+04 1.07664e+01 5.39208e+01 -8.94751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45326e+04 -1.51787e+04 -1.23896e+05 3.05465e+04 -9.33491e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 6.27197e+01 1.99552e-04 DD step 13574999 load imb.: force 2.5% Step Time Lambda 13575000 271500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93696e+03 1.18490e+04 1.45841e+01 5.44691e+01 -8.86937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42784e+04 -1.50280e+04 -1.23145e+05 3.02937e+04 -9.28513e+04 Temperature Pressure (bar) Constr. rmsd 2.96700e+02 -1.27754e+01 1.94049e-04 DD step 13579999 load imb.: force 2.1% Step Time Lambda 13580000 271600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12695e+03 1.19691e+04 2.70467e+01 5.40350e+01 -8.91994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40557e+04 -1.50047e+04 -1.23083e+05 3.00465e+04 -9.30363e+04 Temperature Pressure (bar) Constr. rmsd 2.94278e+02 5.65703e+01 1.90049e-04 DD step 13584999 load imb.: force 2.9% Step Time Lambda 13585000 271700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02241e+03 1.19609e+04 1.37999e+01 8.28892e+01 -8.96873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47693e+04 -1.51155e+04 -1.24492e+05 3.07066e+04 -9.37855e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -4.58136e+01 1.90126e-04 DD step 13589999 load imb.: force 3.3% Step Time Lambda 13590000 271800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03982e+03 1.19042e+04 1.18086e+01 5.00985e+01 -8.94150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40023e+04 -1.50939e+04 -1.23505e+05 3.06723e+04 -9.28330e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 1.26129e+02 1.99345e-04 Writing checkpoint, step 13594990 at Sat Mar 7 10:04:23 2015 DD step 13594999 load imb.: force 2.3% Step Time Lambda 13595000 271900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16892e+03 1.18036e+04 1.89659e+01 6.31307e+01 -8.98726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40685e+04 -1.50312e+04 -1.23918e+05 3.05819e+04 -9.33358e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 -2.10790e+01 1.96831e-04 DD step 13599999 load imb.: force 2.3% Step Time Lambda 13600000 272000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94773e+03 1.19326e+04 1.78947e+01 5.98692e+01 -8.93070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43803e+04 -1.51431e+04 -1.23872e+05 3.04097e+04 -9.34625e+04 Temperature Pressure (bar) Constr. rmsd 2.97836e+02 4.79150e+01 1.85632e-04 DD step 13604999 load imb.: force 3.6% Step Time Lambda 13605000 272100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04832e+03 1.19462e+04 1.42782e+01 6.14851e+01 -8.97246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41212e+04 -1.49926e+04 -1.23768e+05 3.05335e+04 -9.32346e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -4.87690e+01 1.92049e-04 DD step 13609999 load imb.: force 3.7% Step Time Lambda 13610000 272200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02446e+03 1.18975e+04 2.97639e+01 6.54487e+01 -8.97089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41799e+04 -1.51050e+04 -1.23977e+05 3.08232e+04 -9.31534e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 7.16235e+00 1.95081e-04 DD step 13614999 load imb.: force 3.7% Step Time Lambda 13615000 272300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02852e+03 1.20101e+04 4.74850e+00 6.34739e+01 -8.90664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.48843e+04 -1.23282e+05 3.05135e+04 -9.27687e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 3.21301e+01 1.98182e-04 DD step 13619999 load imb.: force 3.5% Step Time Lambda 13620000 272400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91755e+03 1.17723e+04 1.26601e+01 5.57945e+01 -8.93138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32334e+04 -1.49029e+04 -1.22692e+05 3.03870e+04 -9.23049e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 -9.87573e+01 1.89570e-04 DD step 13624999 load imb.: force 3.0% Step Time Lambda 13625000 272500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05093e+03 1.19538e+04 1.55195e+01 8.44601e+01 -8.92000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34715e+04 -1.49396e+04 -1.22506e+05 3.13433e+04 -9.11632e+04 Temperature Pressure (bar) Constr. rmsd 3.06980e+02 -6.53653e+01 2.08207e-04 DD step 13629999 load imb.: force 3.5% Step Time Lambda 13630000 272600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04112e+03 1.19290e+04 1.17222e+01 4.52184e+01 -8.96446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44941e+04 -1.51287e+04 -1.24240e+05 3.08432e+04 -9.33971e+04 Temperature Pressure (bar) Constr. rmsd 3.02082e+02 -5.72177e+01 1.92544e-04 DD step 13634999 load imb.: force 4.9% Step Time Lambda 13635000 272700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89291e+03 1.18329e+04 1.97186e+01 6.17411e+01 -8.92664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40203e+04 -1.48872e+04 -1.23367e+05 3.05168e+04 -9.28500e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 6.13963e+01 2.05711e-04 DD step 13639999 load imb.: force 5.1% Step Time Lambda 13640000 272800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13285e+03 1.18599e+04 1.22962e+01 6.72199e+01 -8.86338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38777e+04 -1.50836e+04 -1.22523e+05 3.04758e+04 -9.20470e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 2.79360e+01 1.83449e-04 DD step 13644999 load imb.: force 4.3% Step Time Lambda 13645000 272900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11384e+03 1.18583e+04 1.55296e+01 4.57055e+01 -8.92568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35881e+04 -1.50233e+04 -1.22835e+05 3.08239e+04 -9.20110e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 -4.95866e+01 1.93153e-04 DD step 13649999 load imb.: force 3.9% Step Time Lambda 13650000 273000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02396e+03 1.17985e+04 1.27539e+01 6.13852e+01 -8.91262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42334e+04 -1.49382e+04 -1.23401e+05 3.06812e+04 -9.27200e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 1.01693e+02 2.04793e-04 DD step 13654999 load imb.: force 3.2% Step Time Lambda 13655000 273100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10399e+03 1.20001e+04 1.49453e+01 6.08713e+01 -8.92550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43519e+04 -1.50234e+04 -1.23450e+05 3.07893e+04 -9.26611e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 1.07095e+02 2.01813e-04 DD step 13659999 load imb.: force 1.8% Step Time Lambda 13660000 273200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94673e+03 1.18350e+04 1.74225e+01 7.04148e+01 -8.89461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35468e+04 -1.49381e+04 -1.22561e+05 3.01256e+04 -9.24358e+04 Temperature Pressure (bar) Constr. rmsd 2.95053e+02 -2.25053e+01 1.88668e-04 DD step 13664999 load imb.: force 2.0% Step Time Lambda 13665000 273300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09215e+03 1.17997e+04 2.46697e+01 6.41210e+01 -8.93979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39218e+04 -1.50027e+04 -1.23342e+05 3.05598e+04 -9.27820e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 -9.18853e+01 1.87984e-04 DD step 13669999 load imb.: force 2.9% Step Time Lambda 13670000 273400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98412e+03 1.17405e+04 1.06150e+01 7.52571e+01 -8.97384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35647e+04 -1.49048e+04 -1.23397e+05 3.08138e+04 -9.25836e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 -1.20430e+01 1.96383e-04 DD step 13674999 load imb.: force 2.5% Step Time Lambda 13675000 273500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92772e+03 1.17507e+04 3.04605e+01 6.74175e+01 -8.92175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33862e+04 -1.48660e+04 -1.22693e+05 3.03767e+04 -9.23168e+04 Temperature Pressure (bar) Constr. rmsd 2.97512e+02 -7.86011e+01 1.98065e-04 DD step 13679999 load imb.: force 2.0% Step Time Lambda 13680000 273600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91464e+03 1.18808e+04 1.29327e+01 8.10862e+01 -8.91848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41303e+04 -1.49777e+04 -1.23403e+05 3.03762e+04 -9.30271e+04 Temperature Pressure (bar) Constr. rmsd 2.97508e+02 1.42981e+01 1.88213e-04 DD step 13684999 load imb.: force 2.8% Step Time Lambda 13685000 273700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06767e+03 1.19705e+04 1.44792e+01 7.50241e+01 -8.97696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40166e+04 -1.50701e+04 -1.23729e+05 3.03571e+04 -9.33715e+04 Temperature Pressure (bar) Constr. rmsd 2.97321e+02 -2.35409e+00 1.92255e-04 DD step 13689999 load imb.: force 2.9% Step Time Lambda 13690000 273800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17573e+03 1.17349e+04 1.27643e+01 5.09621e+01 -8.91787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39925e+04 -1.49868e+04 -1.23184e+05 3.08118e+04 -9.23718e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 6.94526e+01 1.97669e-04 DD step 13694999 load imb.: force 2.9% Step Time Lambda 13695000 273900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15305e+03 1.18642e+04 1.72176e+01 4.00688e+01 -8.94986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39134e+04 -1.49996e+04 -1.23337e+05 3.07895e+04 -9.25476e+04 Temperature Pressure (bar) Constr. rmsd 3.01555e+02 2.36495e+01 2.23764e-04 DD step 13699999 load imb.: force 2.2% Step Time Lambda 13700000 274000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04379e+03 1.17010e+04 3.47547e+01 6.12660e+01 -8.98663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37622e+04 -1.48766e+04 -1.23664e+05 3.08175e+04 -9.28467e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 3.54255e+01 2.09417e-04 DD step 13704999 load imb.: force 3.2% Step Time Lambda 13705000 274100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85807e+03 1.16968e+04 1.34127e+01 4.84835e+01 -8.91769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34197e+04 -1.49141e+04 -1.22894e+05 3.09111e+04 -9.19828e+04 Temperature Pressure (bar) Constr. rmsd 3.02747e+02 8.59021e+01 2.10186e-04 DD step 13709999 load imb.: force 2.4% Step Time Lambda 13710000 274200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20098e+03 1.18777e+04 1.56245e+01 5.96183e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41186e+04 -1.49781e+04 -1.23305e+05 3.05098e+04 -9.27952e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 1.79621e-01 1.89948e-04 DD step 13714999 load imb.: force 2.6% Step Time Lambda 13715000 274300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17965e+03 1.19401e+04 1.57000e+01 4.54532e+01 -8.92694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34421e+04 -1.50402e+04 -1.22571e+05 3.03034e+04 -9.22674e+04 Temperature Pressure (bar) Constr. rmsd 2.96795e+02 -8.30325e+01 1.93443e-04 DD step 13719999 load imb.: force 2.4% Step Time Lambda 13720000 274400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11218e+03 1.17516e+04 1.31041e+01 6.01935e+01 -8.90040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35572e+04 -1.49954e+04 -1.22620e+05 3.09030e+04 -9.17166e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 -3.41511e+01 2.11006e-04 DD step 13724999 load imb.: force 3.4% Step Time Lambda 13725000 274500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13971e+03 1.20702e+04 8.91842e+00 5.70921e+01 -8.93761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40359e+04 -1.51731e+04 -1.23309e+05 3.06430e+04 -9.26663e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 -7.41471e+01 1.91623e-04 DD step 13729999 load imb.: force 3.3% Step Time Lambda 13730000 274600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12793e+03 1.18318e+04 2.24829e+01 3.69759e+01 -8.94621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38183e+04 -1.49487e+04 -1.23210e+05 3.09380e+04 -9.22719e+04 Temperature Pressure (bar) Constr. rmsd 3.03010e+02 -7.71836e+01 2.10084e-04 DD step 13734999 load imb.: force 3.6% Step Time Lambda 13735000 274700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05844e+03 1.18799e+04 2.74685e+01 8.69698e+01 -8.94827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38520e+04 -1.49989e+04 -1.23281e+05 3.05185e+04 -9.27622e+04 Temperature Pressure (bar) Constr. rmsd 2.98902e+02 -1.04251e+01 1.98485e-04 DD step 13739999 load imb.: force 1.5% Step Time Lambda 13740000 274800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16684e+03 1.17762e+04 1.04014e+01 5.75633e+01 -8.91168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34401e+04 -1.49505e+04 -1.22496e+05 3.08064e+04 -9.16900e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 -4.04095e+01 2.06879e-04 DD step 13744999 load imb.: force 3.5% Step Time Lambda 13745000 274900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93022e+03 1.19596e+04 9.49627e+00 5.64600e+01 -8.92432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36175e+04 -1.49511e+04 -1.22856e+05 3.07625e+04 -9.20936e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 -8.51497e+01 2.08495e-04 DD step 13749999 load imb.: force 2.7% Step Time Lambda 13750000 275000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91268e+03 1.19390e+04 1.75683e+01 7.61774e+01 -8.92697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38737e+04 -1.49688e+04 -1.23167e+05 3.03955e+04 -9.27712e+04 Temperature Pressure (bar) Constr. rmsd 2.97697e+02 7.11729e+01 1.92752e-04 DD step 13754999 load imb.: force 4.3% Step Time Lambda 13755000 275100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13463e+03 1.17970e+04 1.02660e+01 7.70095e+01 -8.90925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34935e+04 -1.50084e+04 -1.22575e+05 3.07534e+04 -9.18221e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 1.45848e+01 1.88006e-04 DD step 13759999 load imb.: force 3.9% Step Time Lambda 13760000 275200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02149e+03 1.18185e+04 2.95911e+01 6.11657e+01 -8.92777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36124e+04 -1.49130e+04 -1.22872e+05 3.09510e+04 -9.19213e+04 Temperature Pressure (bar) Constr. rmsd 3.03138e+02 2.26937e+01 2.05618e-04 DD step 13764999 load imb.: force 2.7% Step Time Lambda 13765000 275300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97245e+03 1.18313e+04 2.17231e+01 5.11031e+01 -8.92475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38331e+04 -1.49767e+04 -1.23181e+05 3.03054e+04 -9.28754e+04 Temperature Pressure (bar) Constr. rmsd 2.96815e+02 -4.41120e+01 1.93068e-04 DD step 13769999 load imb.: force 2.6% Step Time Lambda 13770000 275400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93343e+03 1.18416e+04 1.85263e+01 5.60070e+01 -8.96611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34128e+04 -1.48553e+04 -1.23080e+05 3.07589e+04 -9.23207e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 -1.12932e+01 1.94111e-04 DD step 13774999 load imb.: force 2.9% Step Time Lambda 13775000 275500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11158e+03 1.19274e+04 2.46146e+01 5.29955e+01 -8.91348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36491e+04 -1.49158e+04 -1.22583e+05 3.05459e+04 -9.20372e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 3.82198e+01 1.87623e-04 DD step 13779999 load imb.: force 2.2% Step Time Lambda 13780000 275600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07609e+03 1.20050e+04 1.27311e+01 6.91359e+01 -8.83184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46291e+04 -1.50886e+04 -1.22873e+05 3.07589e+04 -9.21142e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 4.76913e+00 2.04866e-04 DD step 13784999 load imb.: force 2.3% Step Time Lambda 13785000 275700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15221e+03 1.17858e+04 1.38534e+01 6.04652e+01 -8.97777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42236e+04 -1.51085e+04 -1.24097e+05 3.03758e+04 -9.37217e+04 Temperature Pressure (bar) Constr. rmsd 2.97504e+02 -1.14735e+02 1.87941e-04 DD step 13789999 load imb.: force 2.0% Step Time Lambda 13790000 275800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93744e+03 1.20011e+04 2.94297e+01 8.61168e+01 -8.91579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35312e+04 -1.49630e+04 -1.22598e+05 3.02568e+04 -9.23412e+04 Temperature Pressure (bar) Constr. rmsd 2.96338e+02 2.96079e+01 1.94520e-04 Writing checkpoint, step 13794690 at Sat Mar 7 10:19:23 2015 DD step 13794999 load imb.: force 2.3% Step Time Lambda 13795000 275900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10616e+03 1.19934e+04 1.34955e+01 4.34972e+01 -8.86979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49124e+04 -1.52525e+04 -1.23706e+05 3.06113e+04 -9.30949e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 1.21755e+02 2.08877e-04 DD step 13799999 load imb.: force 2.9% Step Time Lambda 13800000 276000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12617e+03 1.18653e+04 3.20574e+01 6.41004e+01 -8.93241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41862e+04 -1.51100e+04 -1.23533e+05 3.08157e+04 -9.27170e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 9.37268e+01 1.93857e-04 DD step 13804999 load imb.: force 1.9% Step Time Lambda 13805000 276100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89404e+03 1.20242e+04 3.36086e+01 5.06094e+01 -8.92305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44538e+04 -1.50234e+04 -1.23705e+05 3.10437e+04 -9.26616e+04 Temperature Pressure (bar) Constr. rmsd 3.04045e+02 5.47223e+01 1.90455e-04 DD step 13809999 load imb.: force 2.6% Step Time Lambda 13810000 276200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91833e+03 1.18681e+04 1.94960e+01 4.46810e+01 -8.91088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36433e+04 -1.50081e+04 -1.22910e+05 3.07643e+04 -9.21453e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 2.85333e+01 1.96415e-04 DD step 13814999 load imb.: force 2.1% Step Time Lambda 13815000 276300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06314e+03 1.23146e+04 1.60511e+01 6.79844e+01 -8.88071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43443e+04 -1.51828e+04 -1.22872e+05 3.07292e+04 -9.21432e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 -5.85590e+01 2.00660e-04 DD step 13819999 load imb.: force 3.0% Step Time Lambda 13820000 276400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07115e+03 1.19702e+04 1.62250e+01 5.88925e+01 -8.95190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35628e+04 -1.50053e+04 -1.22971e+05 3.08619e+04 -9.21087e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 5.79516e+00 1.98710e-04 DD step 13824999 load imb.: force 4.5% Step Time Lambda 13825000 276500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98168e+03 1.19643e+04 2.22118e+01 6.92541e+01 -8.91681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33885e+04 -1.50578e+04 -1.22577e+05 3.01931e+04 -9.23838e+04 Temperature Pressure (bar) Constr. rmsd 2.95715e+02 -2.85778e+01 1.94724e-04 DD step 13829999 load imb.: force 3.3% Step Time Lambda 13830000 276600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98540e+03 1.20694e+04 1.74954e+01 5.06851e+01 -8.88784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42888e+04 -1.49854e+04 -1.23030e+05 3.05704e+04 -9.24593e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 6.38525e+01 2.05323e-04 DD step 13834999 load imb.: force 4.9% Step Time Lambda 13835000 276700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93782e+03 1.19148e+04 1.08147e+01 6.57405e+01 -8.90123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44191e+04 -1.50260e+04 -1.23528e+05 3.04747e+04 -9.30536e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 1.17030e+02 1.91265e-04 DD step 13839999 load imb.: force 3.2% Step Time Lambda 13840000 276800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97527e+03 1.18527e+04 6.43841e+00 6.07719e+01 -8.90329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37604e+04 -1.49176e+04 -1.22816e+05 3.03650e+04 -9.24507e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 -5.86823e+01 1.97276e-04 DD step 13844999 load imb.: force 3.7% Step Time Lambda 13845000 276900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84890e+03 1.17628e+04 1.19004e+01 6.02769e+01 -8.96876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36609e+04 -1.48857e+04 -1.23550e+05 3.03353e+04 -9.32150e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 3.77903e+01 1.86677e-04 DD step 13849999 load imb.: force 2.4% Step Time Lambda 13850000 277000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99229e+03 1.18141e+04 9.89648e+00 6.60335e+01 -8.89759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40457e+04 -1.48824e+04 -1.23022e+05 3.04728e+04 -9.25488e+04 Temperature Pressure (bar) Constr. rmsd 2.98454e+02 2.57792e+01 1.93463e-04 DD step 13854999 load imb.: force 2.7% Step Time Lambda 13855000 277100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07226e+03 1.17858e+04 2.41347e+01 6.40261e+01 -8.89373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38426e+04 -1.49323e+04 -1.22766e+05 2.95235e+04 -9.32425e+04 Temperature Pressure (bar) Constr. rmsd 2.89157e+02 3.20861e+01 1.93621e-04 DD step 13859999 load imb.: force 3.0% Step Time Lambda 13860000 277200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25306e+03 1.15318e+04 2.20920e+01 5.38417e+01 -8.89902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38088e+04 -1.50040e+04 -1.22942e+05 3.04674e+04 -9.24747e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 4.50540e+01 1.91302e-04 DD step 13864999 load imb.: force 3.1% Step Time Lambda 13865000 277300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16999e+03 1.19067e+04 1.12875e+01 6.90079e+01 -8.95133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38483e+04 -1.50968e+04 -1.23301e+05 3.07427e+04 -9.25588e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 -1.58197e+01 1.90829e-04 DD step 13869999 load imb.: force 1.8% Step Time Lambda 13870000 277400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10895e+03 1.17403e+04 8.39080e+00 5.45379e+01 -8.96065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34623e+04 -1.49374e+04 -1.23094e+05 3.05268e+04 -9.25672e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 -1.20841e+01 2.04933e-04 DD step 13874999 load imb.: force 2.8% Step Time Lambda 13875000 277500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96754e+03 1.19546e+04 1.40983e+01 6.18259e+01 -8.98296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41550e+04 -1.49891e+04 -1.23976e+05 3.09702e+04 -9.30055e+04 Temperature Pressure (bar) Constr. rmsd 3.03325e+02 -9.91887e+01 1.90779e-04 DD step 13879999 load imb.: force 1.7% Step Time Lambda 13880000 277600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17830e+03 1.20449e+04 1.29655e+01 4.59036e+01 -8.96545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41503e+04 -1.52351e+04 -1.23758e+05 3.05477e+04 -9.32101e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 2.63825e+01 2.00471e-04 DD step 13884999 load imb.: force 2.9% Step Time Lambda 13885000 277700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15811e+03 1.20362e+04 5.62394e+00 7.03208e+01 -8.92567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38791e+04 -1.52402e+04 -1.23106e+05 3.05349e+04 -9.25708e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 -3.79466e+01 2.01045e-04 DD step 13889999 load imb.: force 2.3% Step Time Lambda 13890000 277800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12498e+03 1.18270e+04 1.11694e+01 6.56962e+01 -8.88782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35633e+04 -1.50469e+04 -1.22460e+05 3.04081e+04 -9.20516e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 -7.23072e+01 1.94292e-04 DD step 13894999 load imb.: force 2.0% Step Time Lambda 13895000 277900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10540e+03 1.20119e+04 2.19851e+01 4.05254e+01 -8.90344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41185e+04 -1.51214e+04 -1.23094e+05 3.02127e+04 -9.28818e+04 Temperature Pressure (bar) Constr. rmsd 2.95906e+02 9.13531e+01 1.91930e-04 DD step 13899999 load imb.: force 2.6% Step Time Lambda 13900000 278000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96419e+03 1.20424e+04 2.40482e+01 4.89365e+01 -8.91888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43314e+04 -1.50751e+04 -1.23516e+05 3.08181e+04 -9.26976e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 -4.52746e+01 1.94044e-04 DD step 13904999 load imb.: force 3.4% Step Time Lambda 13905000 278100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15548e+03 1.18705e+04 2.75027e+01 6.25589e+01 -8.88941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39779e+04 -1.50129e+04 -1.22769e+05 3.07090e+04 -9.20599e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 2.18181e+01 1.99573e-04 DD step 13909999 load imb.: force 1.9% Step Time Lambda 13910000 278200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09741e+03 1.19333e+04 9.64747e+00 5.26761e+01 -8.95589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35358e+04 -1.49755e+04 -1.22977e+05 3.09604e+04 -9.20167e+04 Temperature Pressure (bar) Constr. rmsd 3.03230e+02 3.72204e+00 2.11584e-04 DD step 13914999 load imb.: force 2.1% Step Time Lambda 13915000 278300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15218e+03 1.17346e+04 2.14285e+01 4.74368e+01 -8.94611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30888e+04 -1.48152e+04 -1.22409e+05 3.05610e+04 -9.18484e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 -7.23364e+01 1.96397e-04 DD step 13919999 load imb.: force 4.2% Step Time Lambda 13920000 278400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06372e+03 1.19857e+04 1.22570e+01 4.85945e+01 -8.88926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39977e+04 -1.50548e+04 -1.22835e+05 3.08997e+04 -9.19352e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 2.06033e+01 1.97518e-04 DD step 13924999 load imb.: force 2.4% Step Time Lambda 13925000 278500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11028e+03 1.19530e+04 1.21758e+01 6.71829e+01 -8.92109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42661e+04 -1.51749e+04 -1.23509e+05 3.10495e+04 -9.24599e+04 Temperature Pressure (bar) Constr. rmsd 3.04102e+02 7.60611e-01 1.92288e-04 DD step 13929999 load imb.: force 2.6% Step Time Lambda 13930000 278600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00722e+03 1.17555e+04 2.09500e+01 5.82241e+01 -8.92109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41506e+04 -1.49894e+04 -1.23509e+05 3.04277e+04 -9.30813e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 7.61125e+00 1.93460e-04 DD step 13934999 load imb.: force 3.0% Step Time Lambda 13935000 278700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26508e+03 1.17878e+04 1.18500e+01 4.81830e+01 -8.99556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32148e+04 -1.49566e+04 -1.23014e+05 3.09730e+04 -9.20412e+04 Temperature Pressure (bar) Constr. rmsd 3.03353e+02 -8.94062e+01 2.00380e-04 DD step 13939999 load imb.: force 5.0% Step Time Lambda 13940000 278800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05925e+03 1.19241e+04 1.42738e+01 5.09184e+01 -8.93791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42638e+04 -1.50285e+04 -1.23623e+05 3.06381e+04 -9.29848e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 -2.34392e+01 2.07855e-04 DD step 13944999 load imb.: force 3.5% Step Time Lambda 13945000 278900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90407e+03 1.20895e+04 1.87677e+01 5.82635e+01 -8.87395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43158e+04 -1.49089e+04 -1.22894e+05 3.05350e+04 -9.23586e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 -5.10878e-01 1.87913e-04 DD step 13949999 load imb.: force 2.4% Step Time Lambda 13950000 279000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06304e+03 1.20840e+04 1.36593e+01 5.64248e+01 -8.93181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41896e+04 -1.51851e+04 -1.23476e+05 3.09943e+04 -9.24813e+04 Temperature Pressure (bar) Constr. rmsd 3.03562e+02 -7.04736e+01 2.00108e-04 DD step 13954999 load imb.: force 2.4% Step Time Lambda 13955000 279100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03437e+03 1.17159e+04 1.07057e+01 4.24859e+01 -8.94481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34429e+04 -1.48523e+04 -1.22940e+05 3.05370e+04 -9.24028e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 4.28288e+01 2.02982e-04 DD step 13959999 load imb.: force 2.6% Step Time Lambda 13960000 279200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11128e+03 1.18509e+04 4.06381e+01 5.29878e+01 -8.92717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36950e+04 -1.50553e+04 -1.22966e+05 3.08841e+04 -9.20820e+04 Temperature Pressure (bar) Constr. rmsd 3.02482e+02 5.52726e+01 2.07736e-04 DD step 13964999 load imb.: force 2.8% Step Time Lambda 13965000 279300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13326e+03 1.17485e+04 1.99403e+01 4.48741e+01 -8.98975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37042e+04 -1.49584e+04 -1.23614e+05 3.09529e+04 -9.26608e+04 Temperature Pressure (bar) Constr. rmsd 3.03156e+02 2.43088e+01 1.97520e-04 DD step 13969999 load imb.: force 1.9% Step Time Lambda 13970000 279400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10018e+03 1.20041e+04 1.19885e+01 5.93809e+01 -8.96222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38397e+04 -1.49884e+04 -1.23275e+05 3.06150e+04 -9.26597e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 3.91049e+01 1.96464e-04 DD step 13974999 load imb.: force 3.0% Step Time Lambda 13975000 279500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02862e+03 1.17768e+04 6.05237e+00 7.47183e+01 -8.88623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40922e+04 -1.49988e+04 -1.23067e+05 3.04506e+04 -9.26165e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -2.45165e+01 1.90069e-04 DD step 13979999 load imb.: force 3.7% Step Time Lambda 13980000 279600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09576e+03 1.18564e+04 3.17642e+01 4.18514e+01 -8.95092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40415e+04 -1.49793e+04 -1.23504e+05 3.09879e+04 -9.25165e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 -5.40875e+01 2.00775e-04 DD step 13984999 load imb.: force 4.2% Step Time Lambda 13985000 279700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03154e+03 1.19949e+04 2.26015e+01 5.10295e+01 -8.89007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34169e+04 -1.50072e+04 -1.22225e+05 3.09998e+04 -9.12249e+04 Temperature Pressure (bar) Constr. rmsd 3.03616e+02 -2.27505e+01 1.97476e-04 DD step 13989999 load imb.: force 3.5% Step Time Lambda 13990000 279800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04887e+03 1.19976e+04 1.15271e+01 4.85609e+01 -8.87815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42190e+04 -1.49922e+04 -1.22886e+05 3.08169e+04 -9.20693e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -1.07090e+02 2.12872e-04 Writing checkpoint, step 13994145 at Sat Mar 7 10:34:23 2015 DD step 13994999 load imb.: force 2.6% Step Time Lambda 13995000 279900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88721e+03 1.19418e+04 1.94151e+01 4.82237e+01 -8.94273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43089e+04 -1.49387e+04 -1.23778e+05 3.03232e+04 -9.34550e+04 Temperature Pressure (bar) Constr. rmsd 2.96989e+02 -9.08170e+01 1.85406e-04 DD step 13999999 load imb.: force 4.1% Step Time Lambda 14000000 280000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10122e+03 1.19515e+04 1.50324e+01 6.80345e+01 -8.97451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38323e+04 -1.50445e+04 -1.23486e+05 3.09254e+04 -9.25607e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 1.34155e+01 2.02959e-04 DD step 14004999 load imb.: force 3.6% Step Time Lambda 14005000 280100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93500e+03 1.18969e+04 1.97317e+01 5.59195e+01 -8.94154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36708e+04 -1.49825e+04 -1.23161e+05 3.09120e+04 -9.22491e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 -4.34388e+00 1.96864e-04 DD step 14009999 load imb.: force 3.2% Step Time Lambda 14010000 280200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10862e+03 1.19774e+04 8.29533e+00 8.83842e+01 -8.96893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40277e+04 -1.50914e+04 -1.23626e+05 3.04839e+04 -9.31418e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 1.05588e+01 1.85894e-04 DD step 14014999 load imb.: force 3.0% Step Time Lambda 14015000 280300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95609e+03 1.18185e+04 1.88098e+01 6.91693e+01 -8.90817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38933e+04 -1.47971e+04 -1.22909e+05 3.05444e+04 -9.23650e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 4.98301e+01 1.99487e-04 DD step 14019999 load imb.: force 2.9% Step Time Lambda 14020000 280400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07087e+03 1.19239e+04 1.35591e+01 6.19479e+01 -8.90754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43546e+04 -1.51064e+04 -1.23466e+05 3.05342e+04 -9.29319e+04 Temperature Pressure (bar) Constr. rmsd 2.99055e+02 -4.87227e+01 1.88714e-04 DD step 14024999 load imb.: force 2.6% Step Time Lambda 14025000 280500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04288e+03 1.20994e+04 3.74778e+01 6.82746e+01 -8.92345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45644e+04 -1.51192e+04 -1.23670e+05 3.05159e+04 -9.31542e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 -5.51533e+01 1.95681e-04 DD step 14029999 load imb.: force 1.9% Step Time Lambda 14030000 280600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87944e+03 1.18740e+04 1.98674e+01 4.63269e+01 -8.93211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35972e+04 -1.49319e+04 -1.23031e+05 3.07440e+04 -9.22865e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 3.51424e+01 2.01423e-04 DD step 14034999 load imb.: force 1.8% Step Time Lambda 14035000 280700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24816e+03 1.18238e+04 1.23386e+01 5.52295e+01 -8.91410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41851e+04 -1.51222e+04 -1.23309e+05 3.05147e+04 -9.27940e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 4.03538e+00 1.94428e-04 DD step 14039999 load imb.: force 2.5% Step Time Lambda 14040000 280800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98418e+03 1.18895e+04 1.31857e+01 7.10162e+01 -8.91380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43309e+04 -1.50694e+04 -1.23580e+05 3.05924e+04 -9.29881e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 -4.88344e+00 1.91064e-04 DD step 14044999 load imb.: force 2.6% Step Time Lambda 14045000 280900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11123e+03 1.17444e+04 1.69752e+01 5.96842e+01 -8.94098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37762e+04 -1.49168e+04 -1.23170e+05 3.06664e+04 -9.25041e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 -5.45722e+01 1.92706e-04 DD step 14049999 load imb.: force 4.0% Step Time Lambda 14050000 281000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14946e+03 1.20662e+04 1.70595e+01 5.35015e+01 -8.91009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44597e+04 -1.50227e+04 -1.23297e+05 3.04526e+04 -9.28445e+04 Temperature Pressure (bar) Constr. rmsd 2.98256e+02 -3.57564e+01 1.97540e-04 DD step 14054999 load imb.: force 2.7% Step Time Lambda 14055000 281100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96360e+03 1.18578e+04 1.52563e+01 6.44597e+01 -8.93601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38708e+04 -1.49460e+04 -1.23276e+05 3.03217e+04 -9.29540e+04 Temperature Pressure (bar) Constr. rmsd 2.96974e+02 1.70741e+01 1.92616e-04 DD step 14059999 load imb.: force 2.3% Step Time Lambda 14060000 281200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03324e+03 1.19981e+04 1.05671e+01 4.24289e+01 -8.90226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43881e+04 -1.50987e+04 -1.23425e+05 3.00344e+04 -9.33907e+04 Temperature Pressure (bar) Constr. rmsd 2.94160e+02 3.90461e+01 2.00948e-04 DD step 14064999 load imb.: force 4.6% Step Time Lambda 14065000 281300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07950e+03 1.20941e+04 2.74628e+01 6.48666e+01 -8.87256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45578e+04 -1.51878e+04 -1.23205e+05 3.04317e+04 -9.27737e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 9.21082e+01 2.03348e-04 DD step 14069999 load imb.: force 4.0% Step Time Lambda 14070000 281400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89828e+03 1.20278e+04 2.44575e+01 5.72671e+01 -8.90797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42167e+04 -1.51211e+04 -1.23410e+05 3.06516e+04 -9.27580e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 -2.80644e+00 2.02262e-04 DD step 14074999 load imb.: force 3.3% Step Time Lambda 14075000 281500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04176e+03 1.20034e+04 2.56859e+01 5.98825e+01 -8.88286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.50715e+04 -1.23464e+05 3.06580e+04 -9.28063e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 5.04318e+01 1.97390e-04 DD step 14079999 load imb.: force 3.4% Step Time Lambda 14080000 281600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98759e+03 1.18945e+04 1.72465e+01 5.17485e+01 -8.89990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36874e+04 -1.49417e+04 -1.22677e+05 3.04046e+04 -9.22724e+04 Temperature Pressure (bar) Constr. rmsd 2.97786e+02 -2.65659e+01 1.90305e-04 DD step 14084999 load imb.: force 3.2% Step Time Lambda 14085000 281700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86403e+03 1.20311e+04 1.24127e+01 8.23695e+01 -8.93206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40130e+04 -1.50054e+04 -1.23349e+05 3.13863e+04 -9.19628e+04 Temperature Pressure (bar) Constr. rmsd 3.07401e+02 -3.01421e+01 2.03867e-04 DD step 14089999 load imb.: force 4.4% Step Time Lambda 14090000 281800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24010e+03 1.22125e+04 1.18748e+01 5.42159e+01 -8.91448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43511e+04 -1.51893e+04 -1.23166e+05 3.09680e+04 -9.21984e+04 Temperature Pressure (bar) Constr. rmsd 3.03304e+02 8.86027e+01 2.03126e-04 DD step 14094999 load imb.: force 2.1% Step Time Lambda 14095000 281900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14295e+03 1.17302e+04 7.12891e+00 6.90909e+01 -8.96073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33347e+04 -1.49624e+04 -1.22955e+05 3.06930e+04 -9.22620e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -6.46965e+00 1.93125e-04 DD step 14099999 load imb.: force 3.0% Step Time Lambda 14100000 282000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95112e+03 1.19321e+04 2.34249e+01 6.92236e+01 -8.94253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40640e+04 -1.50110e+04 -1.23524e+05 3.03116e+04 -9.32129e+04 Temperature Pressure (bar) Constr. rmsd 2.96875e+02 1.71529e+01 1.94526e-04 DD step 14104999 load imb.: force 3.0% Step Time Lambda 14105000 282100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09751e+03 1.16930e+04 1.16457e+01 5.59270e+01 -8.87691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35243e+04 -1.48446e+04 -1.22280e+05 3.04614e+04 -9.18185e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 -3.04189e+01 1.92350e-04 DD step 14109999 load imb.: force 2.8% Step Time Lambda 14110000 282200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98248e+03 1.18863e+04 2.14763e+01 8.25352e+01 -8.94605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37378e+04 -1.50254e+04 -1.23251e+05 3.04215e+04 -9.28294e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 -4.04952e+01 1.84097e-04 DD step 14114999 load imb.: force 3.0% Step Time Lambda 14115000 282300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10651e+03 1.17173e+04 1.15480e+01 7.30287e+01 -8.85019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38073e+04 -1.49064e+04 -1.22307e+05 3.06239e+04 -9.16834e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 5.37025e+01 1.95742e-04 DD step 14119999 load imb.: force 3.5% Step Time Lambda 14120000 282400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05182e+03 1.19448e+04 1.80391e+01 7.26759e+01 -8.95559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42747e+04 -1.50438e+04 -1.23787e+05 3.04344e+04 -9.33526e+04 Temperature Pressure (bar) Constr. rmsd 2.98077e+02 5.21473e+01 1.96519e-04 DD step 14124999 load imb.: force 2.9% Step Time Lambda 14125000 282500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89820e+03 1.20685e+04 1.03614e+01 6.91364e+01 -8.89530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41587e+04 -1.52168e+04 -1.23282e+05 3.08917e+04 -9.23908e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 -1.20307e+02 2.01447e-04 DD step 14129999 load imb.: force 3.3% Step Time Lambda 14130000 282600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11881e+03 1.19505e+04 1.86165e+01 6.51088e+01 -8.90512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40311e+04 -1.50538e+04 -1.22983e+05 3.11023e+04 -9.18809e+04 Temperature Pressure (bar) Constr. rmsd 3.04619e+02 -8.14613e+01 2.03978e-04 DD step 14134999 load imb.: force 1.9% Step Time Lambda 14135000 282700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00907e+03 1.20292e+04 2.05321e+01 4.88385e+01 -8.87612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38437e+04 -1.49104e+04 -1.22408e+05 3.02522e+04 -9.21553e+04 Temperature Pressure (bar) Constr. rmsd 2.96294e+02 2.78384e+01 2.07300e-04 DD step 14139999 load imb.: force 3.2% Step Time Lambda 14140000 282800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18766e+03 1.16555e+04 1.06902e+01 4.97409e+01 -8.91298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43112e+04 -1.51235e+04 -1.23661e+05 3.09090e+04 -9.27519e+04 Temperature Pressure (bar) Constr. rmsd 3.02726e+02 4.25663e+01 2.04454e-04 DD step 14144999 load imb.: force 3.1% Step Time Lambda 14145000 282900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05735e+03 1.17663e+04 2.69094e+01 8.34405e+01 -8.92672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33627e+04 -1.48675e+04 -1.22563e+05 3.05886e+04 -9.19748e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 2.94126e+00 2.06568e-04 DD step 14149999 load imb.: force 2.6% Step Time Lambda 14150000 283000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00667e+03 1.18255e+04 1.06172e+01 5.94085e+01 -8.88691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38411e+04 -1.50229e+04 -1.22831e+05 3.08366e+04 -9.19943e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 -5.65391e+01 1.97363e-04 DD step 14154999 load imb.: force 3.2% Step Time Lambda 14155000 283100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05853e+03 1.19039e+04 3.54683e+01 5.10382e+01 -8.92278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46253e+04 -1.49334e+04 -1.23738e+05 3.06537e+04 -9.30838e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 3.83980e+01 1.88497e-04 DD step 14159999 load imb.: force 3.1% Step Time Lambda 14160000 283200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13430e+03 1.19675e+04 6.93797e+00 5.89675e+01 -8.92774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46435e+04 -1.50859e+04 -1.23839e+05 3.02751e+04 -9.35640e+04 Temperature Pressure (bar) Constr. rmsd 2.96517e+02 7.37980e+01 1.96996e-04 DD step 14164999 load imb.: force 3.0% Step Time Lambda 14165000 283300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98813e+03 1.20214e+04 7.33723e+00 6.61622e+01 -8.92496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43701e+04 -1.51420e+04 -1.23679e+05 3.04557e+04 -9.32230e+04 Temperature Pressure (bar) Constr. rmsd 2.98287e+02 -6.07422e+01 1.89987e-04 DD step 14169999 load imb.: force 2.3% Step Time Lambda 14170000 283400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16365e+03 1.18106e+04 2.51747e+01 5.95391e+01 -8.93037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38034e+04 -1.49254e+04 -1.22973e+05 3.07084e+04 -9.22650e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 4.94458e+01 1.92190e-04 DD step 14174999 load imb.: force 1.7% Step Time Lambda 14175000 283500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12379e+03 1.20439e+04 2.19775e+01 5.60961e+01 -8.91826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40040e+04 -1.51038e+04 -1.23045e+05 3.09858e+04 -9.20589e+04 Temperature Pressure (bar) Constr. rmsd 3.03478e+02 3.68460e+00 1.96859e-04 DD step 14179999 load imb.: force 1.9% Step Time Lambda 14180000 283600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18459e+03 1.19247e+04 3.60164e+01 5.23273e+01 -8.91329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37040e+04 -1.51071e+04 -1.22746e+05 3.05107e+04 -9.22357e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 -1.14408e+01 2.02918e-04 DD step 14184999 load imb.: force 3.7% Step Time Lambda 14185000 283700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.15590e+04 2.18108e+01 7.40257e+01 -8.92285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.26360e+04 -1.47732e+04 -1.21943e+05 3.07399e+04 -9.12033e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 7.33458e+00 1.94936e-04 DD step 14189999 load imb.: force 5.0% Step Time Lambda 14190000 283800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03827e+03 1.20358e+04 2.72792e+01 7.08829e+01 -8.91972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38689e+04 -1.49464e+04 -1.22840e+05 3.06917e+04 -9.21486e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 -8.09666e+01 1.97626e-04 Writing checkpoint, step 14193595 at Sat Mar 7 10:49:23 2015 DD step 14194999 load imb.: force 3.8% Step Time Lambda 14195000 283900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12528e+03 1.18490e+04 9.95729e+00 6.75571e+01 -8.93991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40071e+04 -1.50804e+04 -1.23435e+05 3.01931e+04 -9.32416e+04 Temperature Pressure (bar) Constr. rmsd 2.95715e+02 5.24763e+01 1.90814e-04 DD step 14199999 load imb.: force 3.4% Step Time Lambda 14200000 284000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89972e+03 1.20585e+04 2.02588e+01 4.02896e+01 -8.94911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34484e+04 -1.50056e+04 -1.22926e+05 3.09316e+04 -9.19948e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 -1.04005e+02 2.01491e-04 DD step 14204999 load imb.: force 5.4% Step Time Lambda 14205000 284100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14039e+03 1.17941e+04 1.42213e+01 5.73370e+01 -8.92544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39156e+04 -1.49221e+04 -1.23086e+05 3.06364e+04 -9.24496e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 -9.08925e+00 1.83366e-04 DD step 14209999 load imb.: force 2.4% Step Time Lambda 14210000 284200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97167e+03 1.20281e+04 1.93046e+01 8.17138e+01 -8.84455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43826e+04 -1.51143e+04 -1.22842e+05 3.08467e+04 -9.19949e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 -4.85297e+01 1.87470e-04 DD step 14214999 load imb.: force 2.9% Step Time Lambda 14215000 284300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00300e+03 1.20680e+04 1.24882e+01 2.75893e+01 -8.85922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42586e+04 -1.50933e+04 -1.22833e+05 3.04115e+04 -9.24216e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 -9.30265e-01 2.08078e-04 DD step 14219999 load imb.: force 2.0% Step Time Lambda 14220000 284400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00067e+03 1.18189e+04 2.20832e+01 5.78524e+01 -8.88856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41759e+04 -1.50279e+04 -1.23190e+05 3.05902e+04 -9.25998e+04 Temperature Pressure (bar) Constr. rmsd 2.99603e+02 -4.98791e+00 1.89500e-04 DD step 14224999 load imb.: force 4.6% Step Time Lambda 14225000 284500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91336e+03 1.20126e+04 1.40767e+01 4.61382e+01 -8.90554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42030e+04 -1.49876e+04 -1.23260e+05 3.09531e+04 -9.23067e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 1.41852e+01 2.05394e-04 DD step 14229999 load imb.: force 1.6% Step Time Lambda 14230000 284600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09547e+03 1.20635e+04 1.78179e+01 5.05338e+01 -8.89760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45467e+04 -1.50711e+04 -1.23366e+05 3.07542e+04 -9.26123e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 4.14217e+01 1.92844e-04 DD step 14234999 load imb.: force 3.5% Step Time Lambda 14235000 284700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99912e+03 1.19948e+04 1.45771e+01 8.63937e+01 -8.93990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40964e+04 -1.50676e+04 -1.23468e+05 3.04063e+04 -9.30618e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 -4.91096e+01 1.90439e-04 DD step 14239999 load imb.: force 3.0% Step Time Lambda 14240000 284800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25538e+03 1.21326e+04 2.45077e+01 4.81498e+01 -8.91071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40524e+04 -1.51485e+04 -1.22847e+05 3.03837e+04 -9.24637e+04 Temperature Pressure (bar) Constr. rmsd 2.97581e+02 1.63710e+01 1.98340e-04 DD step 14244999 load imb.: force 2.6% Step Time Lambda 14245000 284900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22784e+03 1.16606e+04 2.48901e+01 6.38045e+01 -8.94550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29505e+04 -1.48695e+04 -1.22298e+05 3.09374e+04 -9.13605e+04 Temperature Pressure (bar) Constr. rmsd 3.03004e+02 -5.78732e+01 1.90542e-04 DD step 14249999 load imb.: force 2.1% Step Time Lambda 14250000 285000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11553e+03 1.20758e+04 1.59421e+01 6.83835e+01 -8.96739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37562e+04 -1.51406e+04 -1.23295e+05 3.11630e+04 -9.21321e+04 Temperature Pressure (bar) Constr. rmsd 3.05214e+02 -5.89467e+01 2.06480e-04 DD step 14254999 load imb.: force 2.7% Step Time Lambda 14255000 285100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20637e+03 1.21579e+04 1.90291e+01 7.08646e+01 -8.88706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42837e+04 -1.52126e+04 -1.22913e+05 3.04420e+04 -9.24708e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 2.89468e+01 1.88440e-04 DD step 14259999 load imb.: force 1.7% Step Time Lambda 14260000 285200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08709e+03 1.17144e+04 1.77601e+01 4.62733e+01 -8.94967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37337e+04 -1.49439e+04 -1.23309e+05 3.04360e+04 -9.28728e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 -4.92349e+01 1.93164e-04 DD step 14264999 load imb.: force 3.4% Step Time Lambda 14265000 285300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11293e+03 1.20402e+04 2.23647e+01 5.14126e+01 -8.95852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39115e+04 -1.51126e+04 -1.23382e+05 3.05973e+04 -9.27851e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 -6.01335e+01 1.86875e-04 DD step 14269999 load imb.: force 3.3% Step Time Lambda 14270000 285400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08989e+03 1.18907e+04 1.28241e+01 5.27826e+01 -8.88758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39684e+04 -1.51225e+04 -1.22920e+05 3.05884e+04 -9.23321e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -8.36705e+01 1.96907e-04 DD step 14274999 load imb.: force 1.6% Step Time Lambda 14275000 285500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20616e+03 1.20486e+04 1.54712e+01 4.94573e+01 -8.92495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38651e+04 -1.52107e+04 -1.23006e+05 3.05181e+04 -9.24875e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 6.95413e+00 1.84400e-04 DD step 14279999 load imb.: force 3.9% Step Time Lambda 14280000 285600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00784e+03 1.19191e+04 2.53144e+01 5.79043e+01 -8.88482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36339e+04 -1.48923e+04 -1.22364e+05 3.08962e+04 -9.14680e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 -5.86068e+01 2.02632e-04 DD step 14284999 load imb.: force 3.2% Step Time Lambda 14285000 285700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27225e+03 1.18489e+04 1.19071e+01 5.69124e+01 -8.92677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37461e+04 -1.49445e+04 -1.22768e+05 3.03915e+04 -9.23769e+04 Temperature Pressure (bar) Constr. rmsd 2.97658e+02 -2.55895e+00 1.96747e-04 DD step 14289999 load imb.: force 2.5% Step Time Lambda 14290000 285800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01456e+03 1.20049e+04 2.06012e+01 5.66374e+01 -8.94552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41037e+04 -1.50932e+04 -1.23555e+05 3.02813e+04 -9.32741e+04 Temperature Pressure (bar) Constr. rmsd 2.96579e+02 -6.24892e+01 2.03912e-04 DD step 14294999 load imb.: force 3.1% Step Time Lambda 14295000 285900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07891e+03 1.18621e+04 1.85039e+01 4.28444e+01 -8.93747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37562e+04 -1.49434e+04 -1.23072e+05 3.08548e+04 -9.22172e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 -1.73099e+01 1.86788e-04 DD step 14299999 load imb.: force 4.9% Step Time Lambda 14300000 286000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91574e+03 1.21127e+04 1.40305e+01 3.47851e+01 -8.90800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45745e+04 -1.52215e+04 -1.23799e+05 3.05051e+04 -9.32936e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 1.98053e+01 2.08235e-04 DD step 14304999 load imb.: force 3.6% Step Time Lambda 14305000 286100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11025e+03 1.19060e+04 1.81283e+01 6.28910e+01 -8.92625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40571e+04 -1.49747e+04 -1.23197e+05 3.07291e+04 -9.24679e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 6.24482e+01 1.91885e-04 DD step 14309999 load imb.: force 3.2% Step Time Lambda 14310000 286200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02274e+03 1.18034e+04 2.76050e+01 4.46467e+01 -8.95144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35534e+04 -1.50826e+04 -1.23252e+05 3.06597e+04 -9.25923e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 -4.48796e+01 1.93182e-04 DD step 14314999 load imb.: force 3.2% Step Time Lambda 14315000 286300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11080e+03 1.18524e+04 2.87874e+01 6.39280e+01 -8.86131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42391e+04 -1.50832e+04 -1.22880e+05 3.07865e+04 -9.20930e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 -1.45435e+00 1.98136e-04 DD step 14319999 load imb.: force 3.4% Step Time Lambda 14320000 286400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02438e+03 1.18526e+04 1.62553e+01 6.76842e+01 -8.96543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39540e+04 -1.50655e+04 -1.23713e+05 3.05373e+04 -9.31756e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 -7.67616e+01 1.86906e-04 DD step 14324999 load imb.: force 3.6% Step Time Lambda 14325000 286500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15553e+03 1.18204e+04 2.31836e+01 3.90529e+01 -8.92071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38110e+04 -1.50439e+04 -1.23024e+05 3.04938e+04 -9.25300e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 7.38312e+01 1.88472e-04 DD step 14329999 load imb.: force 3.4% Step Time Lambda 14330000 286600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95151e+03 1.18899e+04 1.96617e+01 3.64514e+01 -8.90201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38858e+04 -1.49124e+04 -1.22921e+05 3.10330e+04 -9.18878e+04 Temperature Pressure (bar) Constr. rmsd 3.03940e+02 1.10945e+02 1.99930e-04 DD step 14334999 load imb.: force 2.7% Step Time Lambda 14335000 286700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00085e+03 1.19008e+04 8.71571e+00 7.01766e+01 -8.90990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40867e+04 -1.51561e+04 -1.23361e+05 3.03402e+04 -9.30210e+04 Temperature Pressure (bar) Constr. rmsd 2.97155e+02 8.42735e+01 1.94822e-04 DD step 14339999 load imb.: force 2.8% Step Time Lambda 14340000 286800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05258e+03 1.21149e+04 8.62864e+00 6.25361e+01 -8.94483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40223e+04 -1.51687e+04 -1.23401e+05 2.99271e+04 -9.34735e+04 Temperature Pressure (bar) Constr. rmsd 2.93109e+02 -9.28138e+01 2.01700e-04 DD step 14344999 load imb.: force 2.4% Step Time Lambda 14345000 286900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95766e+03 1.18980e+04 1.42087e+01 5.72011e+01 -8.89229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42921e+04 -1.51476e+04 -1.23436e+05 3.03210e+04 -9.31145e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 -7.02551e+01 1.97060e-04 DD step 14349999 load imb.: force 1.6% Step Time Lambda 14350000 287000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12895e+03 1.18509e+04 2.26873e+01 6.89323e+01 -8.92625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37746e+04 -1.51090e+04 -1.23075e+05 3.06031e+04 -9.24715e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 1.20991e+02 1.95387e-04 DD step 14354999 load imb.: force 4.4% Step Time Lambda 14355000 287100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92678e+03 1.16630e+04 1.03990e+01 4.97075e+01 -8.94774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38371e+04 -1.47849e+04 -1.23449e+05 3.04311e+04 -9.30184e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 -4.80148e+01 1.87576e-04 DD step 14359999 load imb.: force 2.4% Step Time Lambda 14360000 287200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03609e+03 1.17223e+04 1.48709e+01 5.12129e+01 -8.92902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33518e+04 -1.48872e+04 -1.22705e+05 3.07175e+04 -9.19872e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -3.77045e+01 2.02076e-04 DD step 14364999 load imb.: force 2.9% Step Time Lambda 14365000 287300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97280e+03 1.19050e+04 1.79982e+01 7.44574e+01 -8.96175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36870e+04 -1.49803e+04 -1.23315e+05 3.01950e+04 -9.31195e+04 Temperature Pressure (bar) Constr. rmsd 2.95733e+02 -1.12932e+02 1.92817e-04 DD step 14369999 load imb.: force 2.2% Step Time Lambda 14370000 287400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03289e+03 1.18168e+04 2.38872e+01 6.02191e+01 -8.97225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38907e+04 -1.48826e+04 -1.23562e+05 3.05461e+04 -9.30159e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 -7.93138e+00 1.98033e-04 DD step 14374999 load imb.: force 2.5% Step Time Lambda 14375000 287500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09457e+03 1.20135e+04 1.87095e+01 5.33880e+01 -8.89608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42251e+04 -1.50908e+04 -1.23097e+05 3.06147e+04 -9.24818e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 1.67816e+02 2.03616e-04 DD step 14379999 load imb.: force 0.9% Step Time Lambda 14380000 287600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22343e+03 1.18988e+04 1.23123e+01 6.19072e+01 -8.90632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44742e+04 -1.49723e+04 -1.23313e+05 3.06756e+04 -9.26376e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 3.67442e+01 1.99413e-04 DD step 14384999 load imb.: force 2.6% Step Time Lambda 14385000 287700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99805e+03 1.17884e+04 1.29572e+01 5.79651e+01 -8.98383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35034e+04 -1.48837e+04 -1.23368e+05 3.07014e+04 -9.26667e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 6.68999e+01 1.97797e-04 DD step 14389999 load imb.: force 1.3% Step Time Lambda 14390000 287800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18215e+03 1.19191e+04 9.74483e+00 7.69690e+01 -8.96941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41315e+04 -1.49944e+04 -1.23632e+05 3.08800e+04 -9.27522e+04 Temperature Pressure (bar) Constr. rmsd 3.02442e+02 6.54505e+01 1.89934e-04 Writing checkpoint, step 14392925 at Sat Mar 7 11:04:23 2015 DD step 14394999 load imb.: force 1.8% Step Time Lambda 14395000 287900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06529e+03 1.17321e+04 2.54021e+01 7.37016e+01 -8.95091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41957e+04 -1.49863e+04 -1.23795e+05 3.03625e+04 -9.34321e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 1.14579e+02 1.91344e-04 DD step 14399999 load imb.: force 6.9% Step Time Lambda 14400000 288000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79057e+03 1.19510e+04 1.60935e+01 6.71182e+01 -8.97826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35533e+04 -1.49493e+04 -1.23460e+05 3.05001e+04 -9.29602e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 -9.82349e+01 1.98718e-04 DD step 14404999 load imb.: force 3.9% Step Time Lambda 14405000 288100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07477e+03 1.21101e+04 1.77469e+01 5.35645e+01 -8.90984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.50498e+04 -1.23376e+05 3.12549e+04 -9.21212e+04 Temperature Pressure (bar) Constr. rmsd 3.06114e+02 5.14267e+01 2.17658e-04 DD step 14409999 load imb.: force 1.7% Step Time Lambda 14410000 288200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.17041e+04 2.29886e+01 5.73783e+01 -8.99516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37283e+04 -1.49671e+04 -1.23744e+05 3.06515e+04 -9.30925e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 1.75076e+01 1.92800e-04 DD step 14414999 load imb.: force 4.6% Step Time Lambda 14415000 288300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29356e+03 1.20783e+04 2.17824e+01 6.65182e+01 -8.94251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41201e+04 -1.51393e+04 -1.23224e+05 3.07422e+04 -9.24820e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 -4.06840e+01 1.92727e-04 DD step 14419999 load imb.: force 1.5% Step Time Lambda 14420000 288400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00905e+03 1.19094e+04 1.44163e+01 4.19343e+01 -8.93045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43725e+04 -1.49296e+04 -1.23632e+05 3.08954e+04 -9.27363e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 3.58359e+01 1.97375e-04 DD step 14424999 load imb.: force 2.0% Step Time Lambda 14425000 288500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21808e+03 1.18554e+04 1.02465e+01 7.09673e+01 -8.99356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39181e+04 -1.50513e+04 -1.23750e+05 3.05660e+04 -9.31843e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 2.77628e+00 1.95878e-04 DD step 14429999 load imb.: force 1.3% Step Time Lambda 14430000 288600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94009e+03 1.18553e+04 1.79891e+01 5.79981e+01 -8.93921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42576e+04 -1.50287e+04 -1.23807e+05 3.06818e+04 -9.31253e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 9.91960e+00 1.97799e-04 DD step 14434999 load imb.: force 1.9% Step Time Lambda 14435000 288700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91776e+03 1.20443e+04 1.07957e+01 5.96416e+01 -8.95570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37450e+04 -1.51011e+04 -1.23371e+05 3.08574e+04 -9.25133e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 -6.00326e+01 1.94383e-04 DD step 14439999 load imb.: force 3.6% Step Time Lambda 14440000 288800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16187e+03 1.19389e+04 2.24405e+01 5.17195e+01 -8.96067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40930e+04 -1.51131e+04 -1.23638e+05 3.05420e+04 -9.30959e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -4.48692e+01 1.96427e-04 DD step 14444999 load imb.: force 3.5% Step Time Lambda 14445000 288900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04241e+03 1.18045e+04 2.00987e+01 5.12714e+01 -8.96499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43512e+04 -1.49827e+04 -1.24066e+05 3.04848e+04 -9.35807e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 3.48516e+01 1.97026e-04 DD step 14449999 load imb.: force 4.9% Step Time Lambda 14450000 289000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29331e+03 1.19412e+04 3.01522e+01 7.28669e+01 -8.92816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41101e+04 -1.51176e+04 -1.23172e+05 3.01647e+04 -9.30071e+04 Temperature Pressure (bar) Constr. rmsd 2.95436e+02 -3.59795e-01 1.88502e-04 DD step 14454999 load imb.: force 4.2% Step Time Lambda 14455000 289100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06004e+03 1.19067e+04 2.64051e+01 5.75579e+01 -8.92457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43676e+04 -1.52115e+04 -1.23774e+05 3.02900e+04 -9.34840e+04 Temperature Pressure (bar) Constr. rmsd 2.96663e+02 5.77898e+01 1.91695e-04 DD step 14459999 load imb.: force 2.1% Step Time Lambda 14460000 289200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10406e+03 1.19733e+04 2.08484e+01 8.35743e+01 -8.94585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42606e+04 -1.51009e+04 -1.23638e+05 3.05374e+04 -9.31008e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 7.78016e+01 1.98079e-04 DD step 14464999 load imb.: force 1.3% Step Time Lambda 14465000 289300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11477e+03 1.19526e+04 1.43518e+01 4.63319e+01 -8.91423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43281e+04 -1.50483e+04 -1.23391e+05 3.13042e+04 -9.20863e+04 Temperature Pressure (bar) Constr. rmsd 3.06597e+02 1.41556e+02 2.11050e-04 DD step 14469999 load imb.: force 1.9% Step Time Lambda 14470000 289400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22689e+03 1.17286e+04 1.00084e+01 5.99393e+01 -8.90751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39634e+04 -1.50214e+04 -1.23034e+05 3.09758e+04 -9.20587e+04 Temperature Pressure (bar) Constr. rmsd 3.03381e+02 -3.70622e+01 1.93847e-04 DD step 14474999 load imb.: force 2.9% Step Time Lambda 14475000 289500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89654e+03 1.19615e+04 2.44053e+01 6.44911e+01 -8.92382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38770e+04 -1.48224e+04 -1.22991e+05 3.08451e+04 -9.21456e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 -9.09713e+00 2.02094e-04 DD step 14479999 load imb.: force 2.4% Step Time Lambda 14480000 289600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99461e+03 1.18599e+04 1.46228e+01 6.51270e+01 -8.89884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40556e+04 -1.50154e+04 -1.23125e+05 3.06845e+04 -9.24407e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 1.00448e+01 1.87447e-04 DD step 14484999 load imb.: force 3.4% Step Time Lambda 14485000 289700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21998e+03 1.16338e+04 2.08760e+01 5.33554e+01 -8.97753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32695e+04 -1.48444e+04 -1.22961e+05 3.07934e+04 -9.21677e+04 Temperature Pressure (bar) Constr. rmsd 3.01594e+02 -1.10691e+01 1.89679e-04 DD step 14489999 load imb.: force 2.0% Step Time Lambda 14490000 289800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18450e+03 1.18536e+04 2.33360e+01 4.66198e+01 -8.96125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39780e+04 -1.51358e+04 -1.23618e+05 3.06639e+04 -9.29542e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 3.83869e+01 1.98315e-04 DD step 14494999 load imb.: force 3.1% Step Time Lambda 14495000 289900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15058e+03 1.17700e+04 3.65966e+01 4.72402e+01 -8.90538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34979e+04 -1.50008e+04 -1.22548e+05 3.08515e+04 -9.16965e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 1.14567e+02 1.98537e-04 DD step 14499999 load imb.: force 2.1% Step Time Lambda 14500000 290000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15319e+03 1.17645e+04 1.52761e+01 7.69308e+01 -8.95645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40019e+04 -1.49586e+04 -1.23515e+05 3.04264e+04 -9.30887e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 1.99500e+01 1.90164e-04 DD step 14504999 load imb.: force 3.5% Step Time Lambda 14505000 290100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96842e+03 1.19691e+04 2.09446e+01 5.53346e+01 -8.93202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45374e+04 -1.50641e+04 -1.23908e+05 3.05648e+04 -9.33431e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 3.75771e+01 1.99986e-04 DD step 14509999 load imb.: force 3.0% Step Time Lambda 14510000 290200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72371e+03 1.18229e+04 2.34263e+01 5.66226e+01 -8.87473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39490e+04 -1.49066e+04 -1.22976e+05 3.07112e+04 -9.22650e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 -1.88188e+01 1.97483e-04 DD step 14514999 load imb.: force 3.7% Step Time Lambda 14515000 290300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06356e+03 1.17641e+04 1.30455e+01 6.98138e+01 -8.94889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34658e+04 -1.50403e+04 -1.23085e+05 3.07637e+04 -9.23209e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -1.72725e+01 1.98254e-04 DD step 14519999 load imb.: force 1.5% Step Time Lambda 14520000 290400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92612e+03 1.18987e+04 1.69920e+01 5.23315e+01 -8.92627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35448e+04 -1.49834e+04 -1.22897e+05 3.04961e+04 -9.24007e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -9.95050e+01 2.00849e-04 DD step 14524999 load imb.: force 3.3% Step Time Lambda 14525000 290500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07454e+03 1.18205e+04 1.86974e+01 6.01160e+01 -8.93279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35614e+04 -1.49656e+04 -1.22881e+05 3.07912e+04 -9.20899e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 8.32851e-01 1.98954e-04 DD step 14529999 load imb.: force 3.0% Step Time Lambda 14530000 290600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11444e+03 1.17282e+04 2.29597e+01 6.71449e+01 -8.88366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39871e+04 -1.50193e+04 -1.22910e+05 3.04144e+04 -9.24958e+04 Temperature Pressure (bar) Constr. rmsd 2.97882e+02 5.00158e+01 1.84855e-04 DD step 14534999 load imb.: force 3.5% Step Time Lambda 14535000 290700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04684e+03 1.19151e+04 1.87464e+01 4.82847e+01 -8.93758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.50705e+04 -1.23278e+05 3.01326e+04 -9.31459e+04 Temperature Pressure (bar) Constr. rmsd 2.95122e+02 1.31442e+01 2.01185e-04 DD step 14539999 load imb.: force 2.6% Step Time Lambda 14540000 290800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10499e+03 1.19905e+04 1.80837e+01 4.37231e+01 -8.97307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37217e+04 -1.49578e+04 -1.23253e+05 3.04784e+04 -9.27746e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 2.35896e+01 1.91931e-04 DD step 14544999 load imb.: force 4.0% Step Time Lambda 14545000 290900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95021e+03 1.18880e+04 1.48050e+01 7.67209e+01 -8.93203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42853e+04 -1.51419e+04 -1.23818e+05 3.08771e+04 -9.29407e+04 Temperature Pressure (bar) Constr. rmsd 3.02414e+02 5.17652e+01 1.97706e-04 DD step 14549999 load imb.: force 2.5% Step Time Lambda 14550000 291000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88649e+03 1.20539e+04 1.41106e+01 6.08363e+01 -8.91334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39833e+04 -1.49701e+04 -1.23071e+05 3.03239e+04 -9.27476e+04 Temperature Pressure (bar) Constr. rmsd 2.96995e+02 -5.08874e+01 1.96663e-04 DD step 14554999 load imb.: force 3.5% Step Time Lambda 14555000 291100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93505e+03 1.20404e+04 2.73120e+01 4.67903e+01 -8.87955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42498e+04 -1.51586e+04 -1.23154e+05 3.07428e+04 -9.24116e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 -1.69216e+01 1.97134e-04 DD step 14559999 load imb.: force 2.9% Step Time Lambda 14560000 291200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05611e+03 1.19660e+04 1.20600e+01 5.87089e+01 -8.92202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36924e+04 -1.49615e+04 -1.22781e+05 3.03869e+04 -9.23943e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 -8.81498e+01 1.89189e-04 DD step 14564999 load imb.: force 3.8% Step Time Lambda 14565000 291300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11163e+03 1.16480e+04 2.11966e+01 7.21352e+01 -8.94882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34213e+04 -1.49236e+04 -1.22980e+05 3.06535e+04 -9.23266e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -3.21081e+01 1.88547e-04 DD step 14569999 load imb.: force 3.8% Step Time Lambda 14570000 291400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13252e+03 1.19064e+04 1.92920e+01 4.92086e+01 -8.96387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38812e+04 -1.48280e+04 -1.23240e+05 3.08548e+04 -9.23856e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 -1.31828e+01 2.03410e-04 DD step 14574999 load imb.: force 1.4% Step Time Lambda 14575000 291500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09977e+03 1.18863e+04 2.08280e+01 6.55080e+01 -8.90603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42231e+04 -1.49334e+04 -1.23144e+05 3.01660e+04 -9.29784e+04 Temperature Pressure (bar) Constr. rmsd 2.95449e+02 5.62486e+01 1.97993e-04 DD step 14579999 load imb.: force 2.2% Step Time Lambda 14580000 291600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03575e+03 1.19520e+04 1.73671e+01 4.96374e+01 -8.94765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38721e+04 -1.50045e+04 -1.23298e+05 3.06281e+04 -9.26703e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 6.43875e+01 1.89343e-04 DD step 14584999 load imb.: force 2.0% Step Time Lambda 14585000 291700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94031e+03 1.19605e+04 1.23824e+01 6.88285e+01 -8.94436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.51108e+04 -1.24089e+05 3.03690e+04 -9.37201e+04 Temperature Pressure (bar) Constr. rmsd 2.97437e+02 4.08942e+00 2.03646e-04 DD step 14589999 load imb.: force 2.5% Step Time Lambda 14590000 291800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06774e+03 1.17578e+04 2.37395e+01 5.46888e+01 -8.94453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36793e+04 -1.50476e+04 -1.23268e+05 3.10432e+04 -9.22250e+04 Temperature Pressure (bar) Constr. rmsd 3.04041e+02 -1.48695e+01 2.09453e-04 Writing checkpoint, step 14592375 at Sat Mar 7 11:19:23 2015 DD step 14594999 load imb.: force 2.5% Step Time Lambda 14595000 291900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10290e+03 1.18728e+04 1.90410e+01 6.36053e+01 -8.96501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38520e+04 -1.51281e+04 -1.23572e+05 3.06522e+04 -9.29196e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -3.49638e+01 1.92244e-04 DD step 14599999 load imb.: force 2.9% Step Time Lambda 14600000 292000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17409e+03 1.20051e+04 2.69384e+01 4.51793e+01 -8.96931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41952e+04 -1.51362e+04 -1.23773e+05 2.99331e+04 -9.38401e+04 Temperature Pressure (bar) Constr. rmsd 2.93168e+02 4.09821e+01 1.90594e-04 DD step 14604999 load imb.: force 3.5% Step Time Lambda 14605000 292100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91459e+03 1.19161e+04 2.20498e+01 4.48723e+01 -8.88636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44011e+04 -1.49744e+04 -1.23341e+05 3.08753e+04 -9.24661e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 1.06268e+02 1.92944e-04 DD step 14609999 load imb.: force 3.6% Step Time Lambda 14610000 292200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20356e+03 1.18135e+04 1.51566e+01 5.83378e+01 -8.92692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35973e+04 -1.48262e+04 -1.22602e+05 3.07103e+04 -9.18919e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 -2.54818e+01 2.00791e-04 DD step 14614999 load imb.: force 3.1% Step Time Lambda 14615000 292300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06864e+03 1.21089e+04 2.35141e+01 5.70405e+01 -8.90124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48321e+04 -1.52775e+04 -1.23864e+05 3.04013e+04 -9.34627e+04 Temperature Pressure (bar) Constr. rmsd 2.97754e+02 -8.65610e+00 1.90195e-04 DD step 14619999 load imb.: force 2.8% Step Time Lambda 14620000 292400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00480e+03 1.17640e+04 1.78708e+01 6.38016e+01 -8.97264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37331e+04 -1.49395e+04 -1.23549e+05 3.10719e+04 -9.24767e+04 Temperature Pressure (bar) Constr. rmsd 3.04322e+02 -2.30228e+00 1.98362e-04 DD step 14624999 load imb.: force 2.4% Step Time Lambda 14625000 292500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18581e+03 1.18984e+04 9.84517e+00 4.90625e+01 -8.90723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40831e+04 -1.49560e+04 -1.22968e+05 3.08969e+04 -9.20714e+04 Temperature Pressure (bar) Constr. rmsd 3.02607e+02 9.14785e+01 2.04745e-04 DD step 14629999 load imb.: force 3.7% Step Time Lambda 14630000 292600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99080e+03 1.19195e+04 1.06617e+01 7.18705e+01 -8.97656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35105e+04 -1.48458e+04 -1.23129e+05 3.09934e+04 -9.21356e+04 Temperature Pressure (bar) Constr. rmsd 3.03552e+02 -2.22287e+01 1.98570e-04 DD step 14634999 load imb.: force 2.6% Step Time Lambda 14635000 292700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08612e+03 1.19959e+04 3.42299e+01 8.49511e+01 -8.90450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39777e+04 -1.49437e+04 -1.22765e+05 3.06825e+04 -9.20827e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 1.49119e+01 2.00492e-04 DD step 14639999 load imb.: force 4.1% Step Time Lambda 14640000 292800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21209e+03 1.17743e+04 3.12116e+01 8.23438e+01 -8.90055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37246e+04 -1.49406e+04 -1.22571e+05 3.05085e+04 -9.20623e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 8.58113e+01 1.89090e-04 DD step 14644999 load imb.: force 3.4% Step Time Lambda 14645000 292900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01341e+03 1.20466e+04 1.52052e+01 4.72158e+01 -8.88644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41540e+04 -1.50728e+04 -1.22969e+05 3.05852e+04 -9.23836e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 6.42588e+00 1.94257e-04 DD step 14649999 load imb.: force 1.6% Step Time Lambda 14650000 293000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98325e+03 1.18094e+04 1.41236e+01 6.14326e+01 -8.93139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38895e+04 -1.49785e+04 -1.23314e+05 3.04385e+04 -9.28752e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 6.87290e+01 1.90994e-04 DD step 14654999 load imb.: force 2.6% Step Time Lambda 14655000 293100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00863e+03 1.17975e+04 1.98120e+01 5.84235e+01 -8.96971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34416e+04 -1.49739e+04 -1.23228e+05 3.04866e+04 -9.27416e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 -4.43783e+01 2.01176e-04 DD step 14659999 load imb.: force 2.5% Step Time Lambda 14660000 293200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08622e+03 1.20150e+04 1.48290e+01 5.08052e+01 -9.00170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36241e+04 -1.50404e+04 -1.23515e+05 3.04535e+04 -9.30612e+04 Temperature Pressure (bar) Constr. rmsd 2.98265e+02 -5.28045e+01 1.99915e-04 DD step 14664999 load imb.: force 1.9% Step Time Lambda 14665000 293300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03767e+03 1.19274e+04 1.38297e+01 7.03543e+01 -8.88962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40837e+04 -1.49823e+04 -1.22913e+05 3.07087e+04 -9.22042e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -4.76724e+01 1.97655e-04 DD step 14669999 load imb.: force 2.5% Step Time Lambda 14670000 293400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90912e+03 1.19633e+04 1.60463e+01 5.35758e+01 -8.90309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45658e+04 -1.50556e+04 -1.23710e+05 3.06218e+04 -9.30884e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -4.22209e+01 2.12148e-04 DD step 14674999 load imb.: force 1.9% Step Time Lambda 14675000 293500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99356e+03 1.19039e+04 2.17242e+01 6.20902e+01 -8.96739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34932e+04 -1.51197e+04 -1.23306e+05 3.06436e+04 -9.26619e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 4.09141e+01 1.93232e-04 DD step 14679999 load imb.: force 3.5% Step Time Lambda 14680000 293600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08593e+03 1.16553e+04 1.37244e+01 6.04852e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34824e+04 -1.49639e+04 -1.22947e+05 3.03287e+04 -9.26183e+04 Temperature Pressure (bar) Constr. rmsd 2.97042e+02 -8.52759e+01 1.97655e-04 DD step 14684999 load imb.: force 1.7% Step Time Lambda 14685000 293700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02841e+03 1.18818e+04 1.22975e+01 5.40306e+01 -8.97971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37639e+04 -1.47864e+04 -1.23371e+05 3.01627e+04 -9.32081e+04 Temperature Pressure (bar) Constr. rmsd 2.95416e+02 -1.02520e+02 1.96984e-04 DD step 14689999 load imb.: force 4.4% Step Time Lambda 14690000 293800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94750e+03 1.19746e+04 2.47504e+01 5.34815e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.50410e+04 -1.23661e+05 3.11997e+04 -9.24610e+04 Temperature Pressure (bar) Constr. rmsd 3.05573e+02 -6.10746e+01 2.01439e-04 DD step 14694999 load imb.: force 1.5% Step Time Lambda 14695000 293900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94950e+03 1.18000e+04 2.50584e+01 9.02296e+01 -8.89770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45046e+04 -1.48777e+04 -1.23495e+05 3.09268e+04 -9.25678e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 -2.14067e+01 2.00738e-04 DD step 14699999 load imb.: force 2.5% Step Time Lambda 14700000 294000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15213e+03 1.18907e+04 1.55323e+01 6.30594e+01 -9.00781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36087e+04 -1.49552e+04 -1.23521e+05 3.03871e+04 -9.31335e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 -2.97779e+01 1.92117e-04 DD step 14704999 load imb.: force 3.3% Step Time Lambda 14705000 294100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06559e+03 1.18924e+04 1.66737e+01 8.37389e+01 -8.97858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33987e+04 -1.50427e+04 -1.23169e+05 3.09468e+04 -9.22220e+04 Temperature Pressure (bar) Constr. rmsd 3.03096e+02 -1.04452e+02 1.89972e-04 DD step 14709999 load imb.: force 3.1% Step Time Lambda 14710000 294200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93406e+03 1.18021e+04 1.75802e+01 6.26099e+01 -8.92300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41991e+04 -1.49173e+04 -1.23530e+05 3.03640e+04 -9.31660e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 2.08380e+01 1.81685e-04 DD step 14714999 load imb.: force 2.6% Step Time Lambda 14715000 294300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87521e+03 1.16633e+04 1.40350e+01 6.85124e+01 -8.98198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32377e+04 -1.48747e+04 -1.23311e+05 3.05427e+04 -9.27685e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 -4.45621e+01 2.14485e-04 DD step 14719999 load imb.: force 3.7% Step Time Lambda 14720000 294400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97166e+03 1.20245e+04 3.53943e+01 6.21410e+01 -9.01019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39879e+04 -1.51689e+04 -1.24165e+05 3.06045e+04 -9.35605e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 -7.28713e+01 1.93577e-04 DD step 14724999 load imb.: force 3.3% Step Time Lambda 14725000 294500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96911e+03 1.17232e+04 1.14146e+01 4.90452e+01 -8.95254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35984e+04 -1.50046e+04 -1.23376e+05 3.04499e+04 -9.29257e+04 Temperature Pressure (bar) Constr. rmsd 2.98230e+02 -3.17825e+01 2.04257e-04 DD step 14729999 load imb.: force 1.5% Step Time Lambda 14730000 294600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06601e+03 1.18282e+04 1.45308e+01 7.98295e+01 -8.95120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45908e+04 -1.51220e+04 -1.24236e+05 3.04954e+04 -9.37409e+04 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 3.10777e+00 2.03934e-04 DD step 14734999 load imb.: force 3.0% Step Time Lambda 14735000 294700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15408e+03 1.19638e+04 2.28560e+01 4.53574e+01 -8.94149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42555e+04 -1.51717e+04 -1.23656e+05 3.07071e+04 -9.29489e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -1.82945e+01 1.88263e-04 DD step 14739999 load imb.: force 2.2% Step Time Lambda 14740000 294800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29958e+03 1.19384e+04 2.87973e+01 7.28041e+01 -8.98962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38009e+04 -1.50586e+04 -1.23416e+05 3.07051e+04 -9.27110e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -1.08391e+01 1.86835e-04 DD step 14744999 load imb.: force 3.0% Step Time Lambda 14745000 294900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97723e+03 1.18825e+04 7.55996e+00 7.86260e+01 -8.96321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42480e+04 -1.50199e+04 -1.23954e+05 3.06805e+04 -9.32735e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 -8.05226e+01 1.96479e-04 DD step 14749999 load imb.: force 2.8% Step Time Lambda 14750000 295000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98655e+03 1.17445e+04 2.52722e+01 5.15346e+01 -8.84972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35665e+04 -1.50601e+04 -1.22316e+05 3.04556e+04 -9.18605e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -5.61375e+00 2.01011e-04 DD step 14754999 load imb.: force 3.0% Step Time Lambda 14755000 295100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04929e+03 1.18902e+04 1.74295e+01 6.22516e+01 -8.93293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38679e+04 -1.50467e+04 -1.23225e+05 3.07756e+04 -9.24492e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 9.38215e+00 2.06137e-04 DD step 14759999 load imb.: force 4.0% Step Time Lambda 14760000 295200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05281e+03 1.20241e+04 1.22608e+01 4.57634e+01 -8.93953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46305e+04 -1.52278e+04 -1.24119e+05 3.08614e+04 -9.32573e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 4.05525e+01 2.00361e-04 DD step 14764999 load imb.: force 3.1% Step Time Lambda 14765000 295300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95193e+03 1.19534e+04 2.80482e+01 4.90266e+01 -8.92094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35867e+04 -1.49036e+04 -1.22717e+05 3.05115e+04 -9.22058e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 2.26709e+01 2.00873e-04 DD step 14769999 load imb.: force 1.6% Step Time Lambda 14770000 295400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94941e+03 1.17187e+04 1.04130e+01 5.81867e+01 -8.85849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45604e+04 -1.49833e+04 -1.23392e+05 3.08309e+04 -9.25610e+04 Temperature Pressure (bar) Constr. rmsd 3.01961e+02 1.18022e+02 1.96424e-04 DD step 14774999 load imb.: force 1.3% Step Time Lambda 14775000 295500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95041e+03 1.21166e+04 2.04484e+01 6.40956e+01 -8.92719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41907e+04 -1.52417e+04 -1.23553e+05 3.10785e+04 -9.24742e+04 Temperature Pressure (bar) Constr. rmsd 3.04386e+02 3.59622e+01 1.92703e-04 DD step 14779999 load imb.: force 4.4% Step Time Lambda 14780000 295600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09277e+03 1.17883e+04 1.40676e+01 8.35142e+01 -8.95057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31592e+04 -1.49816e+04 -1.22668e+05 3.00433e+04 -9.26245e+04 Temperature Pressure (bar) Constr. rmsd 2.94247e+02 -8.19866e+01 1.76856e-04 DD step 14784999 load imb.: force 2.6% Step Time Lambda 14785000 295700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01115e+03 1.18407e+04 2.20310e+01 4.58726e+01 -8.90050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38634e+04 -1.50154e+04 -1.22964e+05 3.10706e+04 -9.18935e+04 Temperature Pressure (bar) Constr. rmsd 3.04309e+02 7.83762e+01 2.06894e-04 DD step 14789999 load imb.: force 3.0% Step Time Lambda 14790000 295800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18078e+03 1.17410e+04 2.42662e+01 8.08682e+01 -8.91706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37511e+04 -1.50195e+04 -1.22914e+05 3.06493e+04 -9.22649e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 6.31246e+01 2.02063e-04 Writing checkpoint, step 14791670 at Sat Mar 7 11:34:23 2015 DD step 14794999 load imb.: force 3.0% Step Time Lambda 14795000 295900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91578e+03 1.20925e+04 1.95660e+01 4.88678e+01 -8.86192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43452e+04 -1.52106e+04 -1.23098e+05 3.07641e+04 -9.23342e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 7.02317e+01 2.03320e-04 DD step 14799999 load imb.: force 2.5% Step Time Lambda 14800000 296000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08048e+03 1.18458e+04 1.62514e+01 4.32402e+01 -8.93507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37191e+04 -1.49045e+04 -1.22989e+05 3.10077e+04 -9.19810e+04 Temperature Pressure (bar) Constr. rmsd 3.03692e+02 6.22325e+01 1.95548e-04 DD step 14804999 load imb.: force 4.4% Step Time Lambda 14805000 296100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86784e+03 1.20454e+04 2.09194e+01 6.55009e+01 -8.94034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42383e+04 -1.50328e+04 -1.23675e+05 3.10515e+04 -9.26233e+04 Temperature Pressure (bar) Constr. rmsd 3.04121e+02 7.94991e+01 1.92836e-04 DD step 14809999 load imb.: force 3.5% Step Time Lambda 14810000 296200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16494e+03 1.18340e+04 2.96080e+01 8.59655e+01 -8.90299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39576e+04 -1.48682e+04 -1.22741e+05 3.08627e+04 -9.18785e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 1.10530e+01 1.96472e-04 DD step 14814999 load imb.: force 3.4% Step Time Lambda 14815000 296300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20368e+03 1.18759e+04 1.28695e+01 5.17086e+01 -8.98059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38412e+04 -1.49848e+04 -1.23488e+05 3.07556e+04 -9.27321e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 -1.81512e+01 2.06935e-04 DD step 14819999 load imb.: force 2.8% Step Time Lambda 14820000 296400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93655e+03 1.20112e+04 1.21979e+01 9.12215e+01 -8.97665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34522e+04 -1.49942e+04 -1.23162e+05 3.03934e+04 -9.27683e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 -6.51661e+01 1.92677e-04 DD step 14824999 load imb.: force 3.3% Step Time Lambda 14825000 296500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82540e+03 1.18534e+04 1.66644e+01 5.05795e+01 -8.92986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37847e+04 -1.47773e+04 -1.23115e+05 3.07603e+04 -9.23543e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -5.60190e+01 1.97682e-04 DD step 14829999 load imb.: force 4.8% Step Time Lambda 14830000 296600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83456e+03 1.17840e+04 3.05724e+01 4.42059e+01 -8.97244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35760e+04 -1.48430e+04 -1.23450e+05 3.09427e+04 -9.25074e+04 Temperature Pressure (bar) Constr. rmsd 3.03056e+02 -5.94093e+01 1.97787e-04 DD step 14834999 load imb.: force 1.5% Step Time Lambda 14835000 296700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93502e+03 1.21725e+04 9.04007e+00 6.04262e+01 -8.94215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39770e+04 -1.50405e+04 -1.23262e+05 3.02955e+04 -9.29665e+04 Temperature Pressure (bar) Constr. rmsd 2.96718e+02 -1.43111e+01 1.90107e-04 DD step 14839999 load imb.: force 5.1% Step Time Lambda 14840000 296800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04179e+03 1.19822e+04 1.73431e+01 4.45309e+01 -8.94329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42543e+04 -1.50488e+04 -1.23650e+05 3.05729e+04 -9.30773e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 5.11000e+01 2.04090e-04 DD step 14844999 load imb.: force 4.6% Step Time Lambda 14845000 296900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07253e+03 1.17469e+04 1.39152e+01 5.14774e+01 -8.95050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38425e+04 -1.50648e+04 -1.23527e+05 3.08616e+04 -9.26659e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 7.24676e+01 1.96612e-04 DD step 14849999 load imb.: force 4.1% Step Time Lambda 14850000 297000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98609e+03 1.19740e+04 1.26994e+01 5.43035e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38134e+04 -1.51410e+04 -1.23245e+05 3.06477e+04 -9.25971e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 -1.91372e+01 2.02646e-04 DD step 14854999 load imb.: force 3.5% Step Time Lambda 14855000 297100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13660e+03 1.19988e+04 1.40207e+01 6.52895e+01 -8.94060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38136e+04 -1.50779e+04 -1.23083e+05 3.02467e+04 -9.28362e+04 Temperature Pressure (bar) Constr. rmsd 2.96240e+02 -3.06158e+01 1.85896e-04 DD step 14859999 load imb.: force 3.0% Step Time Lambda 14860000 297200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02789e+03 1.18810e+04 1.47142e+01 6.27741e+01 -8.92618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42997e+04 -1.47546e+04 -1.23330e+05 3.06207e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 -3.26064e+01 1.95396e-04 DD step 14864999 load imb.: force 2.0% Step Time Lambda 14865000 297300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10076e+03 1.18009e+04 1.41261e+01 6.62474e+01 -8.94353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39938e+04 -1.50083e+04 -1.23455e+05 3.08550e+04 -9.26003e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 -3.36699e+01 1.93313e-04 DD step 14869999 load imb.: force 2.7% Step Time Lambda 14870000 297400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01506e+03 1.20999e+04 1.81905e+01 6.57150e+01 -8.94151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41076e+04 -1.50526e+04 -1.23376e+05 3.09904e+04 -9.23860e+04 Temperature Pressure (bar) Constr. rmsd 3.03523e+02 2.82534e+00 2.06146e-04 DD step 14874999 load imb.: force 2.9% Step Time Lambda 14875000 297500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21179e+03 1.19852e+04 2.20265e+01 5.43103e+01 -8.91977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40480e+04 -1.52409e+04 -1.23213e+05 3.06411e+04 -9.25721e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 -7.75725e+00 2.03987e-04 DD step 14879999 load imb.: force 4.3% Step Time Lambda 14880000 297600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14888e+03 1.19554e+04 2.18350e+01 5.36563e+01 -8.93518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39778e+04 -1.50852e+04 -1.23235e+05 3.06126e+04 -9.26224e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 -4.96965e+01 1.94929e-04 DD step 14884999 load imb.: force 3.3% Step Time Lambda 14885000 297700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13823e+03 1.19815e+04 7.82311e+00 4.99024e+01 -8.96876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42810e+04 -1.51741e+04 -1.23965e+05 3.06058e+04 -9.33595e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 1.24938e+02 1.98950e-04 DD step 14889999 load imb.: force 2.2% Step Time Lambda 14890000 297800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93673e+03 1.19894e+04 1.22043e+01 4.96371e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.50108e+04 -1.24058e+05 3.04743e+04 -9.35839e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 9.79529e+01 2.15462e-04 DD step 14894999 load imb.: force 4.2% Step Time Lambda 14895000 297900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22012e+03 1.19098e+04 2.35445e+01 5.72538e+01 -8.91275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41998e+04 -1.51950e+04 -1.23312e+05 3.09846e+04 -9.23270e+04 Temperature Pressure (bar) Constr. rmsd 3.03466e+02 1.24682e+02 2.05396e-04 DD step 14899999 load imb.: force 2.5% Step Time Lambda 14900000 298000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02165e+03 1.22358e+04 1.38174e+01 6.17699e+01 -8.98518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.50970e+04 -1.23954e+05 3.02986e+04 -9.36556e+04 Temperature Pressure (bar) Constr. rmsd 2.96748e+02 -5.39896e+01 1.91604e-04 DD step 14904999 load imb.: force 2.4% Step Time Lambda 14905000 298100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20107e+03 1.19869e+04 1.84376e+01 6.22319e+01 -8.92725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42000e+04 -1.50823e+04 -1.23286e+05 3.01189e+04 -9.31672e+04 Temperature Pressure (bar) Constr. rmsd 2.94988e+02 5.41799e+01 1.81464e-04 DD step 14909999 load imb.: force 3.0% Step Time Lambda 14910000 298200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05155e+03 1.19917e+04 1.83111e+01 6.78932e+01 -8.91331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41515e+04 -1.50389e+04 -1.23194e+05 3.05306e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 2.99020e+02 -1.27792e+00 1.96058e-04 DD step 14914999 load imb.: force 3.0% Step Time Lambda 14915000 298300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11446e+03 1.17550e+04 2.90933e+01 5.98963e+01 -8.97994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36507e+04 -1.50455e+04 -1.23537e+05 3.07449e+04 -9.27922e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 3.55906e+00 1.98831e-04 DD step 14919999 load imb.: force 2.8% Step Time Lambda 14920000 298400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12536e+03 1.16923e+04 4.58333e+01 4.12634e+01 -8.94224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38865e+04 -1.50138e+04 -1.23418e+05 3.06193e+04 -9.27987e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 2.39005e+01 1.84766e-04 DD step 14924999 load imb.: force 1.9% Step Time Lambda 14925000 298500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98598e+03 1.20114e+04 1.28356e+01 4.84386e+01 -8.88719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43295e+04 -1.50511e+04 -1.23194e+05 3.11836e+04 -9.20103e+04 Temperature Pressure (bar) Constr. rmsd 3.05415e+02 -1.76949e+01 2.04718e-04 DD step 14929999 load imb.: force 1.5% Step Time Lambda 14930000 298600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03226e+03 1.17962e+04 1.18383e+01 5.18352e+01 -8.96935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40777e+04 -1.49997e+04 -1.23879e+05 3.08470e+04 -9.30319e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 7.06827e+01 1.95560e-04 DD step 14934999 load imb.: force 3.4% Step Time Lambda 14935000 298700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12278e+03 1.17627e+04 2.73172e+01 5.04695e+01 -8.95612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35909e+04 -1.50525e+04 -1.23241e+05 3.07654e+04 -9.24758e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 -5.82756e+01 1.86490e-04 DD step 14939999 load imb.: force 3.3% Step Time Lambda 14940000 298800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06448e+03 1.20450e+04 2.71814e+01 3.56079e+01 -8.92472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37537e+04 -1.49375e+04 -1.22766e+05 3.09921e+04 -9.17741e+04 Temperature Pressure (bar) Constr. rmsd 3.03540e+02 2.70161e+01 1.93255e-04 DD step 14944999 load imb.: force 5.5% Step Time Lambda 14945000 298900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86883e+03 1.19420e+04 2.28033e+01 6.35991e+01 -8.89039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38814e+04 -1.49617e+04 -1.22850e+05 3.08085e+04 -9.20412e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 -1.36740e+01 1.89599e-04 DD step 14949999 load imb.: force 3.6% Step Time Lambda 14950000 299000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31607e+03 1.18716e+04 2.40623e+01 6.35268e+01 -8.88210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40372e+04 -1.50934e+04 -1.22676e+05 3.11237e+04 -9.15526e+04 Temperature Pressure (bar) Constr. rmsd 3.04829e+02 -1.80101e+01 2.03254e-04 DD step 14954999 load imb.: force 3.4% Step Time Lambda 14955000 299100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01790e+03 1.16493e+04 1.80385e+01 6.73780e+01 -8.92270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34024e+04 -1.49746e+04 -1.22851e+05 3.05874e+04 -9.22640e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 4.29196e+01 1.93227e-04 DD step 14959999 load imb.: force 3.8% Step Time Lambda 14960000 299200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01018e+03 1.18762e+04 2.20996e+01 4.74287e+01 -8.92591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44293e+04 -1.51619e+04 -1.23894e+05 3.06296e+04 -9.32648e+04 Temperature Pressure (bar) Constr. rmsd 2.99990e+02 1.05391e+02 2.00860e-04 DD step 14964999 load imb.: force 2.9% Step Time Lambda 14965000 299300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12476e+03 1.18767e+04 2.20997e+01 5.51719e+01 -8.94948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40364e+04 -1.50002e+04 -1.23453e+05 3.05969e+04 -9.28557e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 7.56388e+01 1.98179e-04 DD step 14969999 load imb.: force 3.3% Step Time Lambda 14970000 299400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91855e+03 1.18474e+04 2.69565e+01 5.46310e+01 -8.87177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41609e+04 -1.49968e+04 -1.23028e+05 3.07018e+04 -9.23261e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -1.21882e+01 1.90784e-04 DD step 14974999 load imb.: force 3.2% Step Time Lambda 14975000 299500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94101e+03 1.20210e+04 1.77035e+01 5.96354e+01 -8.91321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44469e+04 -1.51458e+04 -1.23685e+05 3.06478e+04 -9.30376e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 8.50439e+00 1.92459e-04 DD step 14979999 load imb.: force 1.0% Step Time Lambda 14980000 299600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18180e+03 1.19673e+04 1.63298e+01 6.27818e+01 -8.95884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37856e+04 -1.51478e+04 -1.23294e+05 3.00997e+04 -9.31939e+04 Temperature Pressure (bar) Constr. rmsd 2.94800e+02 -7.71428e+00 2.02334e-04 DD step 14984999 load imb.: force 2.4% Step Time Lambda 14985000 299700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14570e+03 1.19918e+04 2.85217e+01 9.15030e+01 -8.94487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.50492e+04 -1.23155e+05 3.06987e+04 -9.24560e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 4.42621e+01 1.90710e-04 DD step 14989999 load imb.: force 3.0% Step Time Lambda 14990000 299800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90326e+03 1.19769e+04 2.30865e+01 5.11599e+01 -8.89813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43159e+04 -1.50215e+04 -1.23364e+05 3.10603e+04 -9.23040e+04 Temperature Pressure (bar) Constr. rmsd 3.04208e+02 2.57666e+00 1.95486e-04 Writing checkpoint, step 14991080 at Sat Mar 7 11:49:23 2015 DD step 14994999 load imb.: force 3.8% Step Time Lambda 14995000 299900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18622e+03 1.16738e+04 2.84998e+01 6.96182e+01 -8.91357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43927e+04 -1.50235e+04 -1.23594e+05 3.03861e+04 -9.32077e+04 Temperature Pressure (bar) Constr. rmsd 2.97605e+02 1.02169e+01 1.93096e-04 DD step 14999999 load imb.: force 2.1% Step Time Lambda 15000000 300000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08593e+03 1.17444e+04 3.62662e+01 5.08682e+01 -8.95834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35806e+04 -1.49575e+04 -1.23204e+05 3.03668e+04 -9.28371e+04 Temperature Pressure (bar) Constr. rmsd 2.97416e+02 5.15453e+01 1.98997e-04 DD step 15004999 load imb.: force 3.2% Step Time Lambda 15005000 300100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12436e+03 1.19055e+04 2.81295e+01 5.48496e+01 -8.91038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40704e+04 -1.50152e+04 -1.23077e+05 3.03973e+04 -9.26793e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 3.28615e+01 2.02133e-04 DD step 15009999 load imb.: force 2.4% Step Time Lambda 15010000 300200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01597e+03 1.19984e+04 1.52611e+01 5.85959e+01 -8.90812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43286e+04 -1.51355e+04 -1.23457e+05 3.05569e+04 -9.29002e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 3.44208e+01 2.02282e-04 DD step 15014999 load imb.: force 2.7% Step Time Lambda 15015000 300300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02623e+03 1.17427e+04 1.43968e+01 6.94847e+01 -8.94569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42366e+04 -1.50316e+04 -1.23872e+05 3.07535e+04 -9.31188e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -1.36162e+01 1.92732e-04 DD step 15019999 load imb.: force 1.0% Step Time Lambda 15020000 300400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05477e+03 1.19458e+04 1.70137e+01 6.86862e+01 -8.92109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38628e+04 -1.51243e+04 -1.23112e+05 3.11532e+04 -9.19586e+04 Temperature Pressure (bar) Constr. rmsd 3.05117e+02 2.73874e+00 1.92723e-04 DD step 15024999 load imb.: force 1.3% Step Time Lambda 15025000 300500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19125e+03 1.19355e+04 1.79187e+01 8.77557e+01 -8.95455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37353e+04 -1.50843e+04 -1.23133e+05 3.06786e+04 -9.24541e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -6.11463e+01 2.03242e-04 DD step 15029999 load imb.: force 3.0% Step Time Lambda 15030000 300600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15393e+03 1.17850e+04 1.46349e+01 6.49223e+01 -8.95065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38889e+04 -1.50455e+04 -1.23422e+05 2.98949e+04 -9.35276e+04 Temperature Pressure (bar) Constr. rmsd 2.92793e+02 3.34058e+01 1.90467e-04 DD step 15034999 load imb.: force 2.0% Step Time Lambda 15035000 300700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95743e+03 1.20353e+04 1.60060e+01 9.04997e+01 -8.94265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43212e+04 -1.50312e+04 -1.23680e+05 3.10955e+04 -9.25842e+04 Temperature Pressure (bar) Constr. rmsd 3.04552e+02 9.66851e+01 1.97428e-04 DD step 15039999 load imb.: force 3.9% Step Time Lambda 15040000 300800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29056e+03 1.20844e+04 1.90448e+01 5.78828e+01 -8.95892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37173e+04 -1.51495e+04 -1.23004e+05 3.06185e+04 -9.23856e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 -1.25698e+01 2.11381e-04 DD step 15044999 load imb.: force 2.1% Step Time Lambda 15045000 300900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14034e+03 1.20123e+04 2.19093e+01 6.28940e+01 -8.93256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44305e+04 -1.51326e+04 -1.23651e+05 3.03327e+04 -9.33184e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 -5.61925e+00 1.92972e-04 DD step 15049999 load imb.: force 2.1% Step Time Lambda 15050000 301000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05976e+03 1.18220e+04 1.63035e+01 7.59065e+01 -8.93905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39135e+04 -1.51513e+04 -1.23481e+05 3.06347e+04 -9.28466e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 -4.59638e+00 2.01370e-04 DD step 15054999 load imb.: force 2.6% Step Time Lambda 15055000 301100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91253e+03 1.21486e+04 1.35494e+01 5.68873e+01 -8.93476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43997e+04 -1.50827e+04 -1.23698e+05 3.05860e+04 -9.31124e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 -6.29696e+01 1.85909e-04 DD step 15059999 load imb.: force 4.0% Step Time Lambda 15060000 301200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18371e+03 1.20890e+04 1.02955e+01 6.99886e+01 -8.91848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47649e+04 -1.52344e+04 -1.23831e+05 3.07027e+04 -9.31285e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 1.34978e+01 2.05032e-04 DD step 15064999 load imb.: force 5.3% Step Time Lambda 15065000 301300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87314e+03 1.18019e+04 1.38788e+01 4.80617e+01 -8.90580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39353e+04 -1.49147e+04 -1.23171e+05 3.07311e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 1.96238e+01 1.89296e-04 DD step 15069999 load imb.: force 2.5% Step Time Lambda 15070000 301400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25668e+03 1.18271e+04 1.32506e+01 5.59395e+01 -8.97624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42238e+04 -1.50606e+04 -1.23894e+05 3.08484e+04 -9.30454e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 -1.39541e+01 1.94422e-04 DD step 15074999 load imb.: force 1.0% Step Time Lambda 15075000 301500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07619e+03 1.17725e+04 1.29254e+01 4.05410e+01 -8.98287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36461e+04 -1.49351e+04 -1.23508e+05 3.07337e+04 -9.27740e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -4.20586e+01 1.88732e-04 DD step 15079999 load imb.: force 4.5% Step Time Lambda 15080000 301600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04085e+03 1.18637e+04 1.33703e+01 5.85893e+01 -8.90650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41708e+04 -1.49148e+04 -1.23174e+05 3.01902e+04 -9.29839e+04 Temperature Pressure (bar) Constr. rmsd 2.95686e+02 5.76478e+01 1.93555e-04 DD step 15084999 load imb.: force 2.6% Step Time Lambda 15085000 301700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98396e+03 1.20962e+04 1.18796e+01 6.86138e+01 -8.94398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41980e+04 -1.51055e+04 -1.23583e+05 3.07168e+04 -9.28659e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 -7.15458e+01 2.06102e-04 DD step 15089999 load imb.: force 3.9% Step Time Lambda 15090000 301800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98937e+03 1.19290e+04 1.00891e+01 5.66387e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43869e+04 -1.51123e+04 -1.23801e+05 3.06884e+04 -9.31123e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -1.00176e+02 1.80859e-04 DD step 15094999 load imb.: force 3.0% Step Time Lambda 15095000 301900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02742e+03 1.18794e+04 2.60531e+01 4.90022e+01 -8.92874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42981e+04 -1.50268e+04 -1.23630e+05 3.05544e+04 -9.30760e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -1.61545e+01 2.00616e-04 DD step 15099999 load imb.: force 2.4% Step Time Lambda 15100000 302000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88946e+03 1.18033e+04 1.07789e+01 7.42153e+01 -8.96597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.49804e+04 -1.24053e+05 3.06085e+04 -9.34448e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 2.21235e+01 2.04003e-04 DD step 15104999 load imb.: force 3.1% Step Time Lambda 15105000 302100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89153e+03 1.20065e+04 2.00155e+01 4.98503e+01 -8.90428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40473e+04 -1.50228e+04 -1.23145e+05 3.11111e+04 -9.20338e+04 Temperature Pressure (bar) Constr. rmsd 3.04706e+02 -9.36828e+01 2.09927e-04 DD step 15109999 load imb.: force 2.2% Step Time Lambda 15110000 302200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13768e+03 1.19390e+04 1.91499e+01 7.07171e+01 -8.88836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36250e+04 -1.50990e+04 -1.22441e+05 3.10552e+04 -9.13859e+04 Temperature Pressure (bar) Constr. rmsd 3.04158e+02 6.38799e+01 2.05316e-04 DD step 15114999 load imb.: force 6.0% Step Time Lambda 15115000 302300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27317e+03 1.17815e+04 2.10830e+01 6.52437e+01 -8.91398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34720e+04 -1.50118e+04 -1.22483e+05 3.07946e+04 -9.16880e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 -6.22815e+01 1.94207e-04 DD step 15119999 load imb.: force 3.1% Step Time Lambda 15120000 302400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91672e+03 1.19764e+04 3.27425e+01 6.18456e+01 -8.89078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43021e+04 -1.51068e+04 -1.23329e+05 3.01765e+04 -9.31524e+04 Temperature Pressure (bar) Constr. rmsd 2.95552e+02 -1.61819e+01 1.93487e-04 DD step 15124999 load imb.: force 3.4% Step Time Lambda 15125000 302500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07044e+03 1.18526e+04 7.12552e+00 4.66168e+01 -8.97175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44683e+04 -1.50412e+04 -1.24250e+05 3.07699e+04 -9.34803e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 -7.64749e+01 1.92753e-04 DD step 15129999 load imb.: force 3.4% Step Time Lambda 15130000 302600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05839e+03 1.19207e+04 1.60682e+01 7.29328e+01 -8.95163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38827e+04 -1.50462e+04 -1.23377e+05 3.00205e+04 -9.33565e+04 Temperature Pressure (bar) Constr. rmsd 2.94025e+02 2.49434e+01 1.86508e-04 DD step 15134999 load imb.: force 4.0% Step Time Lambda 15135000 302700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03152e+03 1.18063e+04 2.94716e+01 6.78449e+01 -8.88381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.50018e+04 -1.23282e+05 3.08923e+04 -9.23892e+04 Temperature Pressure (bar) Constr. rmsd 3.02563e+02 9.13212e+01 2.02394e-04 DD step 15139999 load imb.: force 3.6% Step Time Lambda 15140000 302800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02794e+03 1.20452e+04 1.65259e+01 4.74926e+01 -8.92008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45121e+04 -1.50650e+04 -1.23641e+05 3.09225e+04 -9.27184e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 9.30294e+01 1.88680e-04 DD step 15144999 load imb.: force 1.8% Step Time Lambda 15145000 302900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15586e+03 1.19327e+04 1.92770e+01 4.32679e+01 -8.93438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39988e+04 -1.50689e+04 -1.23260e+05 3.05834e+04 -9.26769e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 1.46153e+01 1.98690e-04 DD step 15149999 load imb.: force 2.5% Step Time Lambda 15150000 303000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22478e+03 1.17628e+04 1.06718e+01 5.02955e+01 -8.92377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39856e+04 -1.50568e+04 -1.23231e+05 3.09408e+04 -9.22907e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 3.07926e+01 2.00923e-04 DD step 15154999 load imb.: force 2.0% Step Time Lambda 15155000 303100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85439e+03 1.16111e+04 2.89400e+01 4.53677e+01 -8.96212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32707e+04 -1.48591e+04 -1.23211e+05 3.09518e+04 -9.22593e+04 Temperature Pressure (bar) Constr. rmsd 3.03145e+02 8.63972e+01 2.00231e-04 DD step 15159999 load imb.: force 4.0% Step Time Lambda 15160000 303200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11217e+03 1.22607e+04 2.37271e+01 6.63913e+01 -8.90061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53031e+04 -1.53562e+04 -1.24202e+05 3.04922e+04 -9.37102e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -3.33988e+01 2.01700e-04 DD step 15164999 load imb.: force 2.9% Step Time Lambda 15165000 303300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96051e+03 1.20518e+04 8.36096e+00 4.88139e+01 -8.99452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40277e+04 -1.51559e+04 -1.24059e+05 3.05347e+04 -9.35245e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -2.23733e+01 1.90050e-04 DD step 15169999 load imb.: force 2.8% Step Time Lambda 15170000 303400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05183e+03 1.17879e+04 3.05245e+01 7.88273e+01 -8.92335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36290e+04 -1.49911e+04 -1.22904e+05 3.07242e+04 -9.21803e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 2.68480e+01 1.95139e-04 DD step 15174999 load imb.: force 3.3% Step Time Lambda 15175000 303500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03795e+03 1.20468e+04 2.93365e+01 6.82952e+01 -8.88197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42936e+04 -1.51001e+04 -1.23031e+05 3.05763e+04 -9.24547e+04 Temperature Pressure (bar) Constr. rmsd 2.99467e+02 4.73136e+01 1.95516e-04 DD step 15179999 load imb.: force 2.3% Step Time Lambda 15180000 303600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10942e+03 1.21780e+04 1.71279e+01 6.95406e+01 -8.96640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46098e+04 -1.52202e+04 -1.24120e+05 3.10685e+04 -9.30515e+04 Temperature Pressure (bar) Constr. rmsd 3.04288e+02 4.83688e+01 1.90725e-04 DD step 15184999 load imb.: force 4.4% Step Time Lambda 15185000 303700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87321e+03 1.17961e+04 1.39328e+01 5.82701e+01 -8.88895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38840e+04 -1.49312e+04 -1.22963e+05 3.08033e+04 -9.21600e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 3.44009e+01 2.01934e-04 DD step 15189999 load imb.: force 2.2% Step Time Lambda 15190000 303800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25003e+03 1.18278e+04 1.35440e+01 6.34781e+01 -8.97315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39304e+04 -1.50982e+04 -1.23605e+05 3.03784e+04 -9.32269e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -3.83202e+00 2.09235e-04 Writing checkpoint, step 15190390 at Sat Mar 7 12:04:23 2015 DD step 15194999 load imb.: force 2.1% Step Time Lambda 15195000 303900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01021e+03 1.18588e+04 1.85842e+01 4.47420e+01 -8.95005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34757e+04 -1.48634e+04 -1.22907e+05 3.06750e+04 -9.22322e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -1.55160e+01 1.99158e-04 DD step 15199999 load imb.: force 2.0% Step Time Lambda 15200000 304000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94514e+03 1.19152e+04 2.66041e+01 6.81690e+01 -8.90455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39409e+04 -1.48984e+04 -1.22930e+05 3.07897e+04 -9.21399e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 2.45172e+01 1.92419e-04 DD step 15204999 load imb.: force 3.1% Step Time Lambda 15205000 304100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19167e+03 1.18405e+04 1.73691e+01 6.30942e+01 -8.89848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38474e+04 -1.51241e+04 -1.22844e+05 3.10283e+04 -9.18153e+04 Temperature Pressure (bar) Constr. rmsd 3.03895e+02 5.88598e+00 2.06820e-04 DD step 15209999 load imb.: force 2.5% Step Time Lambda 15210000 304200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18198e+03 1.19443e+04 1.74976e+01 4.77914e+01 -8.93328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43602e+04 -1.51991e+04 -1.23701e+05 3.03463e+04 -9.33543e+04 Temperature Pressure (bar) Constr. rmsd 2.97215e+02 7.59101e+00 1.99795e-04 DD step 15214999 load imb.: force 1.9% Step Time Lambda 15215000 304300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90342e+03 1.18506e+04 8.23960e+00 5.39639e+01 -8.87808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42111e+04 -1.48483e+04 -1.23024e+05 3.10409e+04 -9.19830e+04 Temperature Pressure (bar) Constr. rmsd 3.04018e+02 7.70520e+01 2.02123e-04 DD step 15219999 load imb.: force 1.4% Step Time Lambda 15220000 304400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01945e+03 1.16212e+04 2.21243e+01 5.12058e+01 -8.98204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36077e+04 -1.49502e+04 -1.23664e+05 3.04575e+04 -9.32069e+04 Temperature Pressure (bar) Constr. rmsd 2.98304e+02 -2.07930e+01 1.96510e-04 DD step 15224999 load imb.: force 1.3% Step Time Lambda 15225000 304500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13492e+03 1.21420e+04 2.30504e+01 5.96826e+01 -8.94232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46511e+04 -1.52525e+04 -1.23967e+05 3.08376e+04 -9.31296e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 5.88726e+01 1.93047e-04 DD step 15229999 load imb.: force 1.9% Step Time Lambda 15230000 304600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37058e+03 1.18083e+04 1.30091e+01 5.15968e+01 -8.97181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38920e+04 -1.51073e+04 -1.23474e+05 3.03830e+04 -9.30909e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 4.32838e+01 1.93022e-04 DD step 15234999 load imb.: force 3.6% Step Time Lambda 15235000 304700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13775e+03 1.16661e+04 2.86668e+01 6.71250e+01 -8.94356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36418e+04 -1.49173e+04 -1.23095e+05 3.07022e+04 -9.23929e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 1.94505e+01 1.84497e-04 DD step 15239999 load imb.: force 3.0% Step Time Lambda 15240000 304800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15704e+03 1.17468e+04 1.97453e+01 6.32950e+01 -8.94815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38226e+04 -1.50566e+04 -1.23374e+05 3.08464e+04 -9.25275e+04 Temperature Pressure (bar) Constr. rmsd 3.02113e+02 -8.76423e+01 1.95999e-04 DD step 15244999 load imb.: force 4.3% Step Time Lambda 15245000 304900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13267e+03 1.18450e+04 9.63445e+00 4.05218e+01 -8.92571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38480e+04 -1.50169e+04 -1.23094e+05 3.03892e+04 -9.27051e+04 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 -2.41787e+01 1.94673e-04 DD step 15249999 load imb.: force 2.8% Step Time Lambda 15250000 305000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96699e+03 1.19701e+04 1.18404e+01 5.44175e+01 -8.92480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40695e+04 -1.50331e+04 -1.23347e+05 3.12010e+04 -9.21463e+04 Temperature Pressure (bar) Constr. rmsd 3.05586e+02 7.03183e+00 1.99950e-04 DD step 15254999 load imb.: force 3.5% Step Time Lambda 15255000 305100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92039e+03 1.15519e+04 2.63597e+01 4.26941e+01 -8.90667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38112e+04 -1.48932e+04 -1.23230e+05 3.06118e+04 -9.26180e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 8.16209e+01 1.95865e-04 DD step 15259999 load imb.: force 3.1% Step Time Lambda 15260000 305200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01103e+03 1.19840e+04 1.32440e+01 6.44106e+01 -8.96545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44341e+04 -1.51600e+04 -1.24176e+05 3.11262e+04 -9.30497e+04 Temperature Pressure (bar) Constr. rmsd 3.04854e+02 4.21040e+00 1.96245e-04 DD step 15264999 load imb.: force 1.1% Step Time Lambda 15265000 305300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07748e+03 1.18637e+04 1.73509e+01 7.08512e+01 -8.91324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43124e+04 -1.49748e+04 -1.23390e+05 3.09601e+04 -9.24302e+04 Temperature Pressure (bar) Constr. rmsd 3.03227e+02 1.36326e+02 1.92392e-04 DD step 15269999 load imb.: force 6.4% Step Time Lambda 15270000 305400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96631e+03 1.16617e+04 1.12610e+01 5.04243e+01 -8.96186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35470e+04 -1.49086e+04 -1.23384e+05 3.06942e+04 -9.26903e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 5.96033e+00 1.88097e-04 DD step 15274999 load imb.: force 3.3% Step Time Lambda 15275000 305500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06073e+03 1.19430e+04 1.40890e+01 6.24801e+01 -8.91979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41782e+04 -1.51181e+04 -1.23414e+05 3.04884e+04 -9.29256e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 1.64682e+01 1.90651e-04 DD step 15279999 load imb.: force 3.3% Step Time Lambda 15280000 305600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07828e+03 1.17389e+04 2.37545e+01 4.92973e+01 -8.99107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38934e+04 -1.49456e+04 -1.23860e+05 3.04437e+04 -9.34158e+04 Temperature Pressure (bar) Constr. rmsd 2.98169e+02 -5.31959e+01 2.08647e-04 DD step 15284999 load imb.: force 4.8% Step Time Lambda 15285000 305700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02741e+03 1.18426e+04 1.03988e+01 5.51942e+01 -8.95416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37722e+04 -1.50471e+04 -1.23425e+05 3.06484e+04 -9.27769e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 -3.28031e+01 1.98339e-04 DD step 15289999 load imb.: force 2.7% Step Time Lambda 15290000 305800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10118e+03 1.21406e+04 1.23995e+01 4.24545e+01 -8.93962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38522e+04 -1.51660e+04 -1.23118e+05 3.02593e+04 -9.28586e+04 Temperature Pressure (bar) Constr. rmsd 2.96363e+02 1.57767e+01 1.98724e-04 DD step 15294999 load imb.: force 4.8% Step Time Lambda 15295000 305900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94107e+03 1.20394e+04 1.44056e+01 5.07273e+01 -8.94172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36786e+04 -1.52075e+04 -1.23258e+05 3.05884e+04 -9.26693e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 3.56693e+01 2.05748e-04 DD step 15299999 load imb.: force 3.3% Step Time Lambda 15300000 306000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20252e+03 1.20011e+04 2.36169e+01 8.65141e+01 -8.92241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42048e+04 -1.51874e+04 -1.23303e+05 3.04827e+04 -9.28199e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 9.21024e+01 2.05783e-04 DD step 15304999 load imb.: force 5.0% Step Time Lambda 15305000 306100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05074e+03 1.18230e+04 1.59018e+01 4.60413e+01 -8.92715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42450e+04 -1.50488e+04 -1.23630e+05 3.05679e+04 -9.30618e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 -3.33772e+00 2.07735e-04 DD step 15309999 load imb.: force 3.0% Step Time Lambda 15310000 306200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11467e+03 1.18233e+04 1.44069e+01 7.14753e+01 -8.89528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40998e+04 -1.50616e+04 -1.23090e+05 3.07607e+04 -9.23297e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 7.11351e+01 1.99064e-04 DD step 15314999 load imb.: force 2.1% Step Time Lambda 15315000 306300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24046e+03 1.16426e+04 2.26306e+01 4.99532e+01 -8.89007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31748e+04 -1.49940e+04 -1.22114e+05 3.05916e+04 -9.15223e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 -2.81696e+01 1.97590e-04 DD step 15319999 load imb.: force 3.7% Step Time Lambda 15320000 306400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27496e+03 1.18571e+04 1.23667e+01 7.60863e+01 -8.94958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39254e+04 -1.49952e+04 -1.23196e+05 3.08704e+04 -9.23254e+04 Temperature Pressure (bar) Constr. rmsd 3.02348e+02 4.82366e+01 1.88263e-04 DD step 15324999 load imb.: force 2.7% Step Time Lambda 15325000 306500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11392e+03 1.19823e+04 1.68766e+01 5.71702e+01 -8.97672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37041e+04 -1.50972e+04 -1.23398e+05 3.04736e+04 -9.29247e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 1.71619e+01 1.96400e-04 DD step 15329999 load imb.: force 6.9% Step Time Lambda 15330000 306600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19026e+03 1.20550e+04 1.53665e+01 5.40033e+01 -8.96292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38214e+04 -1.51657e+04 -1.23302e+05 3.03605e+04 -9.29411e+04 Temperature Pressure (bar) Constr. rmsd 2.97354e+02 -5.06622e+01 1.89968e-04 DD step 15334999 load imb.: force 4.2% Step Time Lambda 15335000 306700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10760e+03 1.20331e+04 2.47889e+01 7.38384e+01 -8.93837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44105e+04 -1.51678e+04 -1.23723e+05 3.09256e+04 -9.27971e+04 Temperature Pressure (bar) Constr. rmsd 3.02888e+02 -7.28518e+01 2.04140e-04 DD step 15339999 load imb.: force 4.0% Step Time Lambda 15340000 306800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02728e+03 1.18846e+04 2.07029e+01 6.47158e+01 -8.92558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38762e+04 -1.50352e+04 -1.23170e+05 3.06340e+04 -9.25359e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -2.03219e+01 1.99743e-04 DD step 15344999 load imb.: force 1.4% Step Time Lambda 15345000 306900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99162e+03 1.18556e+04 2.55665e+01 4.27353e+01 -8.87844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41997e+04 -1.50070e+04 -1.23076e+05 2.99899e+04 -9.30856e+04 Temperature Pressure (bar) Constr. rmsd 2.93724e+02 2.69119e+01 1.92530e-04 DD step 15349999 load imb.: force 5.0% Step Time Lambda 15350000 307000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05120e+03 1.18052e+04 2.47339e+01 5.47026e+01 -8.93797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37579e+04 -1.51261e+04 -1.23328e+05 3.08696e+04 -9.24582e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 2.18384e+00 2.03719e-04 DD step 15354999 load imb.: force 2.6% Step Time Lambda 15355000 307100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07507e+03 1.17612e+04 2.78606e+01 6.81939e+01 -8.87373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38523e+04 -1.49583e+04 -1.22616e+05 3.09492e+04 -9.16665e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 9.12456e+01 2.00489e-04 DD step 15359999 load imb.: force 4.8% Step Time Lambda 15360000 307200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81905e+03 1.19330e+04 1.03817e+01 5.85223e+01 -8.94975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40318e+04 -1.50305e+04 -1.23739e+05 3.06488e+04 -9.30900e+04 Temperature Pressure (bar) Constr. rmsd 3.00177e+02 -4.58717e+01 1.91021e-04 DD step 15364999 load imb.: force 4.2% Step Time Lambda 15365000 307300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00154e+03 1.20522e+04 9.84176e+00 4.72523e+01 -8.88554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36915e+04 -1.50183e+04 -1.22454e+05 3.11870e+04 -9.12674e+04 Temperature Pressure (bar) Constr. rmsd 3.05449e+02 -2.18005e+01 2.02092e-04 DD step 15369999 load imb.: force 2.7% Step Time Lambda 15370000 307400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07250e+03 1.18721e+04 1.39928e+01 4.67623e+01 -8.94576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40431e+04 -1.50705e+04 -1.23566e+05 3.03985e+04 -9.31674e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 2.37850e+01 2.07583e-04 DD step 15374999 load imb.: force 2.8% Step Time Lambda 15375000 307500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91658e+03 1.21829e+04 1.97531e+01 7.07563e+01 -8.89167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47258e+04 -1.50477e+04 -1.23500e+05 3.06361e+04 -9.28641e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -3.24417e+01 2.08987e-04 DD step 15379999 load imb.: force 3.1% Step Time Lambda 15380000 307600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03326e+03 1.19248e+04 6.36015e+00 4.83058e+01 -8.93646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34257e+04 -1.48510e+04 -1.22629e+05 3.04944e+04 -9.21342e+04 Temperature Pressure (bar) Constr. rmsd 2.98666e+02 -6.48725e+01 2.01598e-04 DD step 15384999 load imb.: force 3.0% Step Time Lambda 15385000 307700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90252e+03 1.20209e+04 1.53636e+01 9.24975e+01 -8.93204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.50438e+04 -1.23390e+05 3.03291e+04 -9.30608e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 -2.82176e+00 1.88769e-04 Writing checkpoint, step 15389765 at Sat Mar 7 12:19:23 2015 DD step 15389999 load imb.: force 1.6% Step Time Lambda 15390000 307800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08101e+03 1.18142e+04 2.44784e+01 7.96735e+01 -8.93761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38169e+04 -1.50028e+04 -1.23197e+05 3.09240e+04 -9.22725e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 -2.02880e+01 1.97205e-04 DD step 15394999 load imb.: force 4.6% Step Time Lambda 15395000 307900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90996e+03 1.19721e+04 1.75400e+01 6.27787e+01 -8.94377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41663e+04 -1.50111e+04 -1.23653e+05 3.11828e+04 -9.24700e+04 Temperature Pressure (bar) Constr. rmsd 3.05407e+02 2.00179e+01 1.95173e-04 DD step 15399999 load imb.: force 3.9% Step Time Lambda 15400000 308000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01786e+03 1.19797e+04 1.60170e+01 4.86796e+01 -8.85226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41027e+04 -1.51255e+04 -1.22688e+05 3.06895e+04 -9.19990e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -3.02291e+01 1.95091e-04 DD step 15404999 load imb.: force 2.9% Step Time Lambda 15405000 308100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97732e+03 1.17843e+04 2.78438e+01 5.08534e+01 -8.93537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39513e+04 -1.48962e+04 -1.23361e+05 3.06040e+04 -9.27570e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 -2.27878e+01 1.87072e-04 DD step 15409999 load imb.: force 3.2% Step Time Lambda 15410000 308200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07973e+03 1.21632e+04 1.23639e+01 8.36671e+01 -8.94386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39519e+04 -1.51452e+04 -1.23197e+05 3.05947e+04 -9.26021e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -4.07756e+01 1.89738e-04 DD step 15414999 load imb.: force 3.3% Step Time Lambda 15415000 308300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01220e+03 1.19844e+04 2.19707e+01 6.35791e+01 -8.89701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39499e+04 -1.50226e+04 -1.22861e+05 3.06690e+04 -9.21915e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 1.19733e+00 2.09957e-04 DD step 15419999 load imb.: force 2.9% Step Time Lambda 15420000 308400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24313e+03 1.20142e+04 2.36576e+01 5.62436e+01 -8.91559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47905e+04 -1.51799e+04 -1.23789e+05 3.02506e+04 -9.35385e+04 Temperature Pressure (bar) Constr. rmsd 2.96278e+02 -2.28527e+01 2.00864e-04 DD step 15424999 load imb.: force 2.0% Step Time Lambda 15425000 308500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00284e+03 1.20722e+04 2.27369e+01 7.79689e+01 -8.94341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48000e+04 -1.52377e+04 -1.24296e+05 3.06150e+04 -9.36811e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -2.61856e+01 1.93417e-04 DD step 15429999 load imb.: force 3.4% Step Time Lambda 15430000 308600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11417e+03 1.18671e+04 2.17646e+01 7.22494e+01 -8.89484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35665e+04 -1.49947e+04 -1.22434e+05 3.03336e+04 -9.21007e+04 Temperature Pressure (bar) Constr. rmsd 2.97091e+02 -2.06982e+01 1.93587e-04 DD step 15434999 load imb.: force 1.6% Step Time Lambda 15435000 308700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13159e+03 1.21977e+04 1.92198e+01 6.06988e+01 -8.96804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44402e+04 -1.50267e+04 -1.23738e+05 3.08449e+04 -9.28932e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 9.66335e+01 2.03107e-04 DD step 15439999 load imb.: force 2.5% Step Time Lambda 15440000 308800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03097e+03 1.17863e+04 3.32818e+01 5.98918e+01 -8.97498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36999e+04 -1.49935e+04 -1.23533e+05 3.04006e+04 -9.31322e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 -9.89312e+00 1.88586e-04 DD step 15444999 load imb.: force 1.9% Step Time Lambda 15445000 308900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09774e+03 1.19286e+04 2.35226e+01 4.63139e+01 -8.89237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38133e+04 -1.49792e+04 -1.22620e+05 3.08768e+04 -9.17432e+04 Temperature Pressure (bar) Constr. rmsd 3.02411e+02 -5.13216e+01 1.97115e-04 DD step 15449999 load imb.: force 5.1% Step Time Lambda 15450000 309000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04749e+03 1.20481e+04 1.69632e+01 5.31823e+01 -8.90891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41501e+04 -1.50005e+04 -1.23074e+05 3.05512e+04 -9.25229e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 4.83533e+01 1.97419e-04 DD step 15454999 load imb.: force 3.5% Step Time Lambda 15455000 309100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98150e+03 1.20209e+04 1.97888e+01 5.87103e+01 -8.92694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40203e+04 -1.50224e+04 -1.23231e+05 3.13583e+04 -9.18730e+04 Temperature Pressure (bar) Constr. rmsd 3.07126e+02 -7.79485e+01 1.95995e-04 DD step 15459999 load imb.: force 1.4% Step Time Lambda 15460000 309200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91737e+03 1.19222e+04 8.58939e+00 7.39730e+01 -8.95240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34470e+04 -1.49360e+04 -1.22985e+05 3.08038e+04 -9.21812e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 -2.89046e+01 1.98325e-04 DD step 15464999 load imb.: force 1.8% Step Time Lambda 15465000 309300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02838e+03 1.20698e+04 1.63510e+01 5.05282e+01 -8.89327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38916e+04 -1.51228e+04 -1.22782e+05 3.05492e+04 -9.22329e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 4.22286e+01 1.89407e-04 DD step 15469999 load imb.: force 4.3% Step Time Lambda 15470000 309400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25392e+03 1.19346e+04 1.09073e+01 4.18832e+01 -8.97344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34742e+04 -1.49281e+04 -1.22895e+05 3.06865e+04 -9.22089e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -2.93579e+01 2.03522e-04 DD step 15474999 load imb.: force 2.3% Step Time Lambda 15475000 309500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03179e+03 1.19193e+04 1.77749e+01 5.69301e+01 -8.93315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.50509e+04 -1.23769e+05 3.10564e+04 -9.27124e+04 Temperature Pressure (bar) Constr. rmsd 3.04170e+02 2.97594e+01 2.06106e-04 DD step 15479999 load imb.: force 2.6% Step Time Lambda 15480000 309600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24064e+03 1.18484e+04 1.12476e+01 4.98036e+01 -8.89811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40069e+04 -1.49159e+04 -1.22754e+05 3.10264e+04 -9.17274e+04 Temperature Pressure (bar) Constr. rmsd 3.03876e+02 -2.26672e+01 2.14198e-04 DD step 15484999 load imb.: force 2.6% Step Time Lambda 15485000 309700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06772e+03 1.18222e+04 1.33472e+01 6.69089e+01 -8.91755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38341e+04 -1.49265e+04 -1.22966e+05 3.06750e+04 -9.22908e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 8.33180e+00 1.83548e-04 DD step 15489999 load imb.: force 3.1% Step Time Lambda 15490000 309800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90493e+03 1.17575e+04 1.92837e+01 7.28202e+01 -8.98173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41394e+04 -1.50571e+04 -1.24259e+05 3.09048e+04 -9.33545e+04 Temperature Pressure (bar) Constr. rmsd 3.02685e+02 2.42125e+01 1.95654e-04 DD step 15494999 load imb.: force 2.2% Step Time Lambda 15495000 309900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06514e+03 1.19480e+04 3.20369e+01 4.49360e+01 -8.93951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42033e+04 -1.49435e+04 -1.23452e+05 3.04151e+04 -9.30367e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 -6.91758e+01 1.94502e-04 DD step 15499999 load imb.: force 2.6% Step Time Lambda 15500000 310000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83905e+03 1.19293e+04 1.72640e+01 5.19740e+01 -8.89350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38420e+04 -1.49796e+04 -1.22919e+05 3.04023e+04 -9.25166e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 -7.93467e+00 2.04049e-04 DD step 15504999 load imb.: force 3.9% Step Time Lambda 15505000 310100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91439e+03 1.19502e+04 2.47475e+01 5.50549e+01 -8.90878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39824e+04 -1.49587e+04 -1.23085e+05 3.06708e+04 -9.24138e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 7.07705e+00 1.96326e-04 DD step 15509999 load imb.: force 3.1% Step Time Lambda 15510000 310200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46926e+03 1.17998e+04 1.75748e+01 4.62756e+01 -8.99662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36692e+04 -1.50509e+04 -1.23353e+05 3.06995e+04 -9.26539e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -4.54264e+01 2.06402e-04 DD step 15514999 load imb.: force 2.1% Step Time Lambda 15515000 310300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01376e+03 1.18812e+04 1.31794e+01 8.43594e+01 -8.92605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45781e+04 -1.50092e+04 -1.23855e+05 3.05482e+04 -9.33071e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 -6.28336e+01 2.09128e-04 DD step 15519999 load imb.: force 2.4% Step Time Lambda 15520000 310400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96929e+03 1.19519e+04 1.66919e+01 6.73910e+01 -8.91030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41963e+04 -1.49601e+04 -1.23254e+05 3.04603e+04 -9.27938e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 -1.37035e+01 2.00561e-04 DD step 15524999 load imb.: force 2.0% Step Time Lambda 15525000 310500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14815e+03 1.18663e+04 1.76921e+01 7.27867e+01 -8.93323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36636e+04 -1.49754e+04 -1.22866e+05 3.03744e+04 -9.24919e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 1.66748e+01 1.97047e-04 DD step 15529999 load imb.: force 3.4% Step Time Lambda 15530000 310600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36077e+03 1.18932e+04 2.56593e+01 4.40066e+01 -8.92733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39582e+04 -1.50727e+04 -1.22981e+05 3.07550e+04 -9.22256e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 3.59489e+01 2.16120e-04 DD step 15534999 load imb.: force 1.9% Step Time Lambda 15535000 310700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98395e+03 1.19745e+04 1.72590e+01 4.53573e+01 -9.00202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.50622e+04 -1.24010e+05 3.08192e+04 -9.31911e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 -7.03693e+01 1.95374e-04 DD step 15539999 load imb.: force 2.7% Step Time Lambda 15540000 310800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84115e+03 1.16638e+04 1.31951e+01 3.61106e+01 -8.88183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33902e+04 -1.48237e+04 -1.22478e+05 3.09688e+04 -9.15091e+04 Temperature Pressure (bar) Constr. rmsd 3.03312e+02 -1.36442e+02 2.00552e-04 DD step 15544999 load imb.: force 1.5% Step Time Lambda 15545000 310900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19569e+03 1.19442e+04 3.32741e+01 5.66268e+01 -8.92101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42916e+04 -1.51174e+04 -1.23389e+05 3.05489e+04 -9.28404e+04 Temperature Pressure (bar) Constr. rmsd 2.99199e+02 7.39095e+01 1.93668e-04 DD step 15549999 load imb.: force 1.8% Step Time Lambda 15550000 311000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25795e+03 1.19832e+04 4.51120e+01 5.18814e+01 -9.02020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41351e+04 -1.52079e+04 -1.24207e+05 3.12827e+04 -9.29243e+04 Temperature Pressure (bar) Constr. rmsd 3.06386e+02 -2.31589e+01 2.07816e-04 DD step 15554999 load imb.: force 3.7% Step Time Lambda 15555000 311100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00931e+03 1.17950e+04 1.92900e+01 5.64148e+01 -8.97219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43612e+04 -1.50620e+04 -1.24265e+05 3.07872e+04 -9.34780e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 7.20423e-01 1.85890e-04 DD step 15559999 load imb.: force 2.4% Step Time Lambda 15560000 311200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02376e+03 1.23840e+04 5.76841e+00 7.05759e+01 -8.90024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.52067e+04 -1.23448e+05 3.04573e+04 -9.29911e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 -1.34893e+01 1.93290e-04 DD step 15564999 load imb.: force 2.3% Step Time Lambda 15565000 311300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30341e+03 1.19128e+04 1.28056e+01 5.71659e+01 -8.97387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44048e+04 -1.51249e+04 -1.23982e+05 3.07838e+04 -9.31984e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 -4.89455e+01 2.18140e-04 DD step 15569999 load imb.: force 2.8% Step Time Lambda 15570000 311400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26429e+03 1.18777e+04 1.49281e+01 4.53343e+01 -8.92183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40769e+04 -1.49872e+04 -1.23080e+05 3.07186e+04 -9.23617e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 5.67339e+01 1.97218e-04 DD step 15574999 load imb.: force 3.5% Step Time Lambda 15575000 311500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10262e+03 1.18066e+04 1.36806e+01 5.41439e+01 -8.93115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37670e+04 -1.50114e+04 -1.23113e+05 3.05142e+04 -9.25987e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 -7.96488e+01 1.91893e-04 DD step 15579999 load imb.: force 2.1% Step Time Lambda 15580000 311600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05681e+03 1.17524e+04 7.24047e+00 5.92436e+01 -8.92302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35708e+04 -1.49006e+04 -1.22826e+05 3.05553e+04 -9.22706e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 -6.38318e+00 1.85246e-04 DD step 15584999 load imb.: force 1.9% Step Time Lambda 15585000 311700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03738e+03 1.17447e+04 2.20005e+01 5.61667e+01 -8.93199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30839e+04 -1.50598e+04 -1.22603e+05 3.08266e+04 -9.17767e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 -7.92596e+01 1.95182e-04 Writing checkpoint, step 15589315 at Sat Mar 7 12:34:23 2015 DD step 15589999 load imb.: force 3.5% Step Time Lambda 15590000 311800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07715e+03 1.17668e+04 1.28352e+01 7.04464e+01 -8.90526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36253e+04 -1.50127e+04 -1.22763e+05 3.07888e+04 -9.19745e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 2.26708e+01 1.91998e-04 DD step 15594999 load imb.: force 2.4% Step Time Lambda 15595000 311900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11278e+03 1.18975e+04 1.40969e+01 6.00549e+01 -8.94969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41850e+04 -1.49977e+04 -1.23595e+05 3.07956e+04 -9.27996e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 -2.36238e+00 2.02949e-04 DD step 15599999 load imb.: force 3.7% Step Time Lambda 15600000 312000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11489e+03 1.16614e+04 1.90321e+01 5.60517e+01 -8.93515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35178e+04 -1.49470e+04 -1.22965e+05 3.06097e+04 -9.23552e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -2.54346e+00 1.97671e-04 DD step 15604999 load imb.: force 3.0% Step Time Lambda 15605000 312100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13835e+03 1.18850e+04 1.37570e+01 5.78217e+01 -8.92451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37501e+04 -1.49676e+04 -1.22868e+05 3.02336e+04 -9.26342e+04 Temperature Pressure (bar) Constr. rmsd 2.96111e+02 2.39581e+01 1.84427e-04 DD step 15609999 load imb.: force 2.5% Step Time Lambda 15610000 312200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97937e+03 1.16479e+04 8.00073e+00 5.47518e+01 -8.94241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34543e+04 -1.48510e+04 -1.23039e+05 3.09630e+04 -9.20764e+04 Temperature Pressure (bar) Constr. rmsd 3.03255e+02 4.98009e+01 1.90950e-04 DD step 15614999 load imb.: force 2.8% Step Time Lambda 15615000 312300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89681e+03 1.18404e+04 1.42247e+01 4.97952e+01 -8.87930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42365e+04 -1.49811e+04 -1.23209e+05 3.07140e+04 -9.24954e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 5.00704e+01 2.00187e-04 DD step 15619999 load imb.: force 6.1% Step Time Lambda 15620000 312400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13066e+03 1.18497e+04 1.40301e+01 5.34584e+01 -8.96239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41743e+04 -1.49521e+04 -1.23703e+05 3.08418e+04 -9.28607e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 4.72906e+00 2.06953e-04 DD step 15624999 load imb.: force 2.9% Step Time Lambda 15625000 312500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10720e+03 1.18970e+04 1.68240e+01 5.12027e+01 -8.87273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45723e+04 -1.51392e+04 -1.23367e+05 3.05597e+04 -9.28068e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 1.60119e+01 2.04569e-04 DD step 15629999 load imb.: force 2.6% Step Time Lambda 15630000 312600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07607e+03 1.22050e+04 1.82873e+01 4.20284e+01 -8.98018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.51897e+04 -1.24052e+05 3.12210e+04 -9.28306e+04 Temperature Pressure (bar) Constr. rmsd 3.05782e+02 1.30271e+01 2.13142e-04 DD step 15634999 load imb.: force 2.8% Step Time Lambda 15635000 312700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03848e+03 1.17159e+04 1.54962e+01 5.08675e+01 -8.95799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38183e+04 -1.50275e+04 -1.23605e+05 3.07749e+04 -9.28300e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 -5.61162e+01 2.03872e-04 DD step 15639999 load imb.: force 2.1% Step Time Lambda 15640000 312800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15701e+03 1.17385e+04 1.58664e+01 6.03608e+01 -8.90156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36551e+04 -1.50847e+04 -1.22784e+05 3.04145e+04 -9.23691e+04 Temperature Pressure (bar) Constr. rmsd 2.97883e+02 9.68039e+01 2.03634e-04 DD step 15644999 load imb.: force 2.5% Step Time Lambda 15645000 312900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10844e+03 1.18859e+04 1.76427e+01 5.61264e+01 -8.92705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38736e+04 -1.50258e+04 -1.23102e+05 3.10413e+04 -9.20605e+04 Temperature Pressure (bar) Constr. rmsd 3.04022e+02 -4.71207e+01 2.07487e-04 DD step 15649999 load imb.: force 2.7% Step Time Lambda 15650000 313000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02562e+03 1.19746e+04 1.78532e+01 7.01391e+01 -8.96133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36642e+04 -1.52180e+04 -1.23407e+05 3.08999e+04 -9.25073e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 2.47730e+01 2.00101e-04 DD step 15654999 load imb.: force 1.5% Step Time Lambda 15655000 313100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06189e+03 1.17045e+04 1.46480e+01 5.90549e+01 -8.88626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34230e+04 -1.49237e+04 -1.22369e+05 3.10747e+04 -9.12944e+04 Temperature Pressure (bar) Constr. rmsd 3.04349e+02 -4.88224e+00 1.95916e-04 DD step 15659999 load imb.: force 2.2% Step Time Lambda 15660000 313200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88254e+03 1.19085e+04 9.97736e+00 5.44360e+01 -8.94701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38414e+04 -1.48984e+04 -1.23354e+05 3.06399e+04 -9.27146e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 1.14886e+00 2.04468e-04 DD step 15664999 load imb.: force 4.0% Step Time Lambda 15665000 313300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00762e+03 1.19285e+04 2.54428e+01 5.77407e+01 -8.86980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39947e+04 -1.50770e+04 -1.22750e+05 3.05507e+04 -9.21998e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 -5.80111e+01 1.93712e-04 DD step 15669999 load imb.: force 2.5% Step Time Lambda 15670000 313400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02869e+03 1.16993e+04 1.86743e+01 5.52294e+01 -8.91306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32855e+04 -1.47623e+04 -1.22377e+05 3.03508e+04 -9.20257e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 -2.40061e+00 1.86848e-04 DD step 15674999 load imb.: force 1.8% Step Time Lambda 15675000 313500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77675e+03 1.17341e+04 1.33620e+01 6.30233e+01 -8.95531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33018e+04 -1.46459e+04 -1.22914e+05 3.06768e+04 -9.22368e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 -4.22670e+01 1.98173e-04 DD step 15679999 load imb.: force 3.3% Step Time Lambda 15680000 313600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98521e+03 1.18633e+04 9.88490e+00 6.20558e+01 -8.95809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37486e+04 -1.49754e+04 -1.23384e+05 3.07288e+04 -9.26555e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 -3.20643e+01 2.08525e-04 DD step 15684999 load imb.: force 1.4% Step Time Lambda 15685000 313700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16824e+03 1.20573e+04 1.16427e+01 6.93541e+01 -8.92212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39117e+04 -1.51459e+04 -1.22972e+05 3.03911e+04 -9.25811e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 6.96098e+01 2.06183e-04 DD step 15689999 load imb.: force 2.3% Step Time Lambda 15690000 313800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02289e+03 1.19406e+04 2.07252e+01 6.92276e+01 -8.90920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42165e+04 -1.49651e+04 -1.23220e+05 3.08304e+04 -9.23898e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 -4.78272e+01 1.95477e-04 DD step 15694999 load imb.: force 3.4% Step Time Lambda 15695000 313900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02791e+03 1.19204e+04 1.27418e+01 7.05063e+01 -8.95882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37889e+04 -1.49023e+04 -1.23248e+05 3.08682e+04 -9.23796e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 -3.88992e+01 2.03331e-04 DD step 15699999 load imb.: force 1.7% Step Time Lambda 15700000 314000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81510e+03 1.18157e+04 2.58488e+01 5.72175e+01 -8.92403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41998e+04 -1.49973e+04 -1.23724e+05 3.09227e+04 -9.28008e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 1.35400e+00 1.98586e-04 DD step 15704999 load imb.: force 1.8% Step Time Lambda 15705000 314100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97242e+03 1.20526e+04 2.52801e+01 4.31687e+01 -8.90809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43805e+04 -1.50867e+04 -1.23455e+05 3.10239e+04 -9.24307e+04 Temperature Pressure (bar) Constr. rmsd 3.03852e+02 -5.60136e+00 1.97427e-04 DD step 15709999 load imb.: force 2.8% Step Time Lambda 15710000 314200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82621e+03 1.16481e+04 2.64338e+01 5.84773e+01 -8.96684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37072e+04 -1.47878e+04 -1.23604e+05 3.04982e+04 -9.31059e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 -2.46957e+01 1.97851e-04 DD step 15714999 load imb.: force 2.9% Step Time Lambda 15715000 314300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02726e+03 1.18959e+04 1.03403e+01 4.56642e+01 -8.96361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35462e+04 -1.50117e+04 -1.23215e+05 3.08185e+04 -9.23963e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 -1.06095e+01 2.00243e-04 DD step 15719999 load imb.: force 3.6% Step Time Lambda 15720000 314400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99014e+03 1.18690e+04 2.64829e+01 5.74297e+01 -8.92052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36260e+04 -1.49649e+04 -1.22853e+05 3.06458e+04 -9.22072e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 -6.75474e+01 1.92572e-04 DD step 15724999 load imb.: force 3.2% Step Time Lambda 15725000 314500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15356e+03 1.18588e+04 2.91620e+01 4.56539e+01 -8.88518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45107e+04 -1.50633e+04 -1.23339e+05 3.06106e+04 -9.27280e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 5.37272e+01 2.00407e-04 DD step 15729999 load imb.: force 4.0% Step Time Lambda 15730000 314600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14150e+03 1.18224e+04 1.81345e+01 5.55107e+01 -8.93208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45915e+04 -1.50239e+04 -1.23899e+05 3.05084e+04 -9.33903e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 3.24306e+01 1.93041e-04 DD step 15734999 load imb.: force 3.5% Step Time Lambda 15735000 314700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21290e+03 1.18260e+04 1.52784e+01 6.43752e+01 -8.93825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38321e+04 -1.50216e+04 -1.23118e+05 3.05105e+04 -9.26073e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 1.45181e+02 2.06079e-04 DD step 15739999 load imb.: force 1.8% Step Time Lambda 15740000 314800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02329e+03 1.18030e+04 3.64456e+01 5.30006e+01 -8.94744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42253e+04 -1.51130e+04 -1.23897e+05 3.03571e+04 -9.35397e+04 Temperature Pressure (bar) Constr. rmsd 2.97321e+02 6.55995e+01 1.92283e-04 DD step 15744999 load imb.: force 3.0% Step Time Lambda 15745000 314900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96522e+03 1.19872e+04 2.32219e+01 4.66737e+01 -8.89135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40558e+04 -1.51762e+04 -1.23123e+05 3.09997e+04 -9.21236e+04 Temperature Pressure (bar) Constr. rmsd 3.03614e+02 6.45016e+01 2.10608e-04 DD step 15749999 load imb.: force 3.7% Step Time Lambda 15750000 315000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36586e+03 1.19523e+04 1.65659e+01 7.48722e+01 -8.96431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35461e+04 -1.52155e+04 -1.22995e+05 3.05496e+04 -9.24455e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 1.01199e+02 1.89521e-04 DD step 15754999 load imb.: force 2.8% Step Time Lambda 15755000 315100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09474e+03 1.20483e+04 2.11901e+01 4.71200e+01 -8.93444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42879e+04 -1.50059e+04 -1.23427e+05 3.05192e+04 -9.29076e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 4.18637e+01 1.96402e-04 DD step 15759999 load imb.: force 2.3% Step Time Lambda 15760000 315200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13656e+03 1.20960e+04 1.02487e+01 6.30985e+01 -8.94654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44050e+04 -1.51205e+04 -1.23685e+05 3.03809e+04 -9.33042e+04 Temperature Pressure (bar) Constr. rmsd 2.97554e+02 3.78112e+01 1.99035e-04 DD step 15764999 load imb.: force 1.5% Step Time Lambda 15765000 315300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91735e+03 1.18180e+04 1.72219e+01 6.06156e+01 -8.95105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40181e+04 -1.49306e+04 -1.23646e+05 3.07612e+04 -9.28848e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 -1.49906e+01 1.99561e-04 DD step 15769999 load imb.: force 1.6% Step Time Lambda 15770000 315400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30333e+03 1.19266e+04 2.63455e+01 3.92988e+01 -8.94935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37776e+04 -1.51907e+04 -1.23166e+05 3.06286e+04 -9.25377e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 -4.39777e+01 1.93966e-04 DD step 15774999 load imb.: force 1.2% Step Time Lambda 15775000 315500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07271e+03 1.20160e+04 1.28287e+01 5.32635e+01 -8.93007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38629e+04 -1.50759e+04 -1.23085e+05 3.10216e+04 -9.20630e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 3.98850e+01 1.94420e-04 DD step 15779999 load imb.: force 2.9% Step Time Lambda 15780000 315600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13799e+03 1.17645e+04 1.27669e+01 5.31614e+01 -8.92834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36127e+04 -1.48806e+04 -1.22808e+05 3.03843e+04 -9.24241e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 7.60681e+01 1.94857e-04 DD step 15784999 load imb.: force 1.6% Step Time Lambda 15785000 315700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86439e+03 1.17948e+04 2.24916e+01 5.50514e+01 -8.92388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37424e+04 -1.49332e+04 -1.23178e+05 3.04383e+04 -9.27394e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 -1.81459e+01 1.88629e-04 Writing checkpoint, step 15788900 at Sat Mar 7 12:49:23 2015 DD step 15789999 load imb.: force 3.0% Step Time Lambda 15790000 315800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16518e+03 1.19750e+04 2.23431e+01 6.91622e+01 -8.97729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35092e+04 -1.51146e+04 -1.23165e+05 3.04302e+04 -9.27349e+04 Temperature Pressure (bar) Constr. rmsd 2.98037e+02 -2.31398e+01 2.06900e-04 DD step 15794999 load imb.: force 2.1% Step Time Lambda 15795000 315900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03058e+03 1.17109e+04 3.27580e+01 6.98600e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42895e+04 -1.49715e+04 -1.23672e+05 3.04399e+04 -9.32322e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 -6.43742e-01 1.90840e-04 DD step 15799999 load imb.: force 3.3% Step Time Lambda 15800000 316000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09869e+03 1.17131e+04 2.51133e+01 6.08028e+01 -8.94193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36569e+04 -1.49833e+04 -1.23162e+05 3.06592e+04 -9.25026e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 9.67869e+01 1.86289e-04 DD step 15804999 load imb.: force 3.2% Step Time Lambda 15805000 316100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17107e+03 1.20098e+04 2.56840e+01 4.99305e+01 -8.94700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42089e+04 -1.50340e+04 -1.23456e+05 3.00176e+04 -9.34388e+04 Temperature Pressure (bar) Constr. rmsd 2.93996e+02 2.61299e+01 1.86663e-04 DD step 15809999 load imb.: force 2.1% Step Time Lambda 15810000 316200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86530e+03 1.18642e+04 2.29431e+01 5.22238e+01 -8.84059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33338e+04 -1.47231e+04 -1.21658e+05 3.07982e+04 -9.08599e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 1.72665e+01 2.10750e-04 DD step 15814999 load imb.: force 2.6% Step Time Lambda 15815000 316300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82906e+03 1.18349e+04 1.92588e+01 6.16581e+01 -8.89987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37729e+04 -1.47437e+04 -1.22770e+05 3.04956e+04 -9.22748e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 2.12587e+01 1.97357e-04 DD step 15819999 load imb.: force 4.2% Step Time Lambda 15820000 316400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13616e+03 1.17689e+04 2.37284e+01 9.15616e+01 -8.94042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44096e+04 -1.50730e+04 -1.23866e+05 3.11534e+04 -9.27130e+04 Temperature Pressure (bar) Constr. rmsd 3.05120e+02 3.89675e+01 2.09889e-04 DD step 15824999 load imb.: force 3.0% Step Time Lambda 15825000 316500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12757e+03 1.19561e+04 1.93926e+01 5.03301e+01 -8.92237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42775e+04 -1.50308e+04 -1.23379e+05 3.02925e+04 -9.30861e+04 Temperature Pressure (bar) Constr. rmsd 2.96688e+02 3.93438e+01 1.93264e-04 DD step 15829999 load imb.: force 0.9% Step Time Lambda 15830000 316600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12606e+03 1.19901e+04 2.48122e+01 8.39163e+01 -8.94768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40962e+04 -1.50664e+04 -1.23414e+05 3.03760e+04 -9.30384e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 2.73572e-01 1.93218e-04 DD step 15834999 load imb.: force 1.2% Step Time Lambda 15835000 316700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87552e+03 1.19747e+04 1.77039e+01 5.79682e+01 -8.94971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37891e+04 -1.48046e+04 -1.23165e+05 3.05750e+04 -9.25899e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 -4.49361e+01 1.93907e-04 DD step 15839999 load imb.: force 2.4% Step Time Lambda 15840000 316800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93459e+03 1.18863e+04 2.42989e+01 6.30210e+01 -8.94228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38603e+04 -1.49177e+04 -1.23293e+05 3.06567e+04 -9.26359e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 5.23777e+00 2.02493e-04 DD step 15844999 load imb.: force 4.5% Step Time Lambda 15845000 316900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84240e+03 1.19556e+04 1.40221e+01 5.02819e+01 -8.88501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34807e+04 -1.49050e+04 -1.22374e+05 3.04875e+04 -9.18860e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 -1.87741e+01 1.94815e-04 DD step 15849999 load imb.: force 4.9% Step Time Lambda 15850000 317000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88971e+03 1.18869e+04 1.05984e+01 6.77627e+01 -8.89797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47335e+04 -1.51373e+04 -1.23996e+05 3.13171e+04 -9.26785e+04 Temperature Pressure (bar) Constr. rmsd 3.06723e+02 3.76977e+01 2.04850e-04 DD step 15854999 load imb.: force 3.3% Step Time Lambda 15855000 317100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22344e+03 1.22778e+04 2.05425e+01 4.44740e+01 -8.91395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45936e+04 -1.52675e+04 -1.23434e+05 3.07644e+04 -9.26700e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 6.36166e+01 2.00290e-04 DD step 15859999 load imb.: force 1.6% Step Time Lambda 15860000 317200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13428e+03 1.20306e+04 1.85040e+01 3.99328e+01 -8.92902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43467e+04 -1.50104e+04 -1.23424e+05 3.09335e+04 -9.24905e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 -6.52306e+01 2.03766e-04 DD step 15864999 load imb.: force 2.0% Step Time Lambda 15865000 317300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99646e+03 1.21074e+04 1.78838e+01 8.09035e+01 -8.97060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40622e+04 -1.49975e+04 -1.23563e+05 3.05550e+04 -9.30079e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 -2.37000e+01 1.80645e-04 DD step 15869999 load imb.: force 2.3% Step Time Lambda 15870000 317400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19964e+03 1.18820e+04 1.44554e+01 5.42117e+01 -8.93937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37921e+04 -1.49064e+04 -1.22942e+05 3.04289e+04 -9.25131e+04 Temperature Pressure (bar) Constr. rmsd 2.98024e+02 -1.34068e+02 1.89900e-04 DD step 15874999 load imb.: force 1.7% Step Time Lambda 15875000 317500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23978e+03 1.16914e+04 2.48448e+01 6.84356e+01 -8.97100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37530e+04 -1.49781e+04 -1.23417e+05 3.05990e+04 -9.28177e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 -4.07261e+01 1.93459e-04 DD step 15879999 load imb.: force 2.9% Step Time Lambda 15880000 317600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07877e+03 1.18273e+04 2.50369e+01 4.97737e+01 -8.94505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44163e+04 -1.50533e+04 -1.23939e+05 3.01161e+04 -9.38231e+04 Temperature Pressure (bar) Constr. rmsd 2.94960e+02 -4.21708e+00 1.86909e-04 DD step 15884999 load imb.: force 3.3% Step Time Lambda 15885000 317700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87480e+03 1.16766e+04 3.01694e+01 6.15647e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35847e+04 -1.49270e+04 -1.23035e+05 3.08615e+04 -9.21731e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -8.30649e+00 2.03143e-04 DD step 15889999 load imb.: force 4.4% Step Time Lambda 15890000 317800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12411e+03 1.18320e+04 1.73241e+01 6.58327e+01 -8.96556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36511e+04 -1.49588e+04 -1.23226e+05 3.05217e+04 -9.27046e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 -2.67330e+00 1.88675e-04 DD step 15894999 load imb.: force 2.7% Step Time Lambda 15895000 317900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01371e+03 1.19913e+04 2.11902e+01 5.65155e+01 -8.88910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48726e+04 -1.52278e+04 -1.23909e+05 3.06003e+04 -9.33083e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 3.89646e+01 1.95426e-04 DD step 15899999 load imb.: force 4.2% Step Time Lambda 15900000 318000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06014e+03 1.18362e+04 2.58120e+01 4.83303e+01 -8.95403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35067e+04 -1.50872e+04 -1.23164e+05 3.10778e+04 -9.20859e+04 Temperature Pressure (bar) Constr. rmsd 3.04379e+02 2.15331e+01 2.00268e-04 DD step 15904999 load imb.: force 3.8% Step Time Lambda 15905000 318100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04418e+03 1.18534e+04 8.56396e+00 5.88046e+01 -8.92505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39064e+04 -1.49759e+04 -1.23168e+05 3.04080e+04 -9.27599e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 2.77898e+01 1.92069e-04 DD step 15909999 load imb.: force 3.1% Step Time Lambda 15910000 318200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22660e+03 1.19386e+04 2.01628e+01 3.45849e+01 -8.92413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43315e+04 -1.51601e+04 -1.23513e+05 3.11091e+04 -9.24039e+04 Temperature Pressure (bar) Constr. rmsd 3.04686e+02 -1.54486e+00 2.03642e-04 DD step 15914999 load imb.: force 1.6% Step Time Lambda 15915000 318300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93209e+03 1.18300e+04 1.82233e+01 7.04564e+01 -8.90135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37994e+04 -1.50717e+04 -1.23034e+05 3.08625e+04 -9.21713e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -1.23047e+01 1.95198e-04 DD step 15919999 load imb.: force 3.9% Step Time Lambda 15920000 318400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29024e+03 1.16316e+04 1.79318e+01 7.07940e+01 -8.98335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33180e+04 -1.49873e+04 -1.23128e+05 3.02866e+04 -9.28416e+04 Temperature Pressure (bar) Constr. rmsd 2.96630e+02 7.67819e+01 1.85074e-04 DD step 15924999 load imb.: force 3.2% Step Time Lambda 15925000 318500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84044e+03 1.20168e+04 1.03668e+01 5.69702e+01 -8.91338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34071e+04 -1.50933e+04 -1.22710e+05 3.06004e+04 -9.21092e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 4.38281e+01 1.93933e-04 DD step 15929999 load imb.: force 2.1% Step Time Lambda 15930000 318600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86360e+03 1.17050e+04 3.44365e+01 4.60294e+01 -8.88475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37975e+04 -1.50903e+04 -1.23086e+05 3.04511e+04 -9.26350e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 1.10168e+02 1.85403e-04 DD step 15934999 load imb.: force 3.2% Step Time Lambda 15935000 318700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03251e+03 1.19761e+04 2.15367e+01 5.41618e+01 -8.93337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37355e+04 -1.50204e+04 -1.23005e+05 3.09562e+04 -9.20492e+04 Temperature Pressure (bar) Constr. rmsd 3.03188e+02 5.06381e+01 2.01738e-04 DD step 15939999 load imb.: force 4.1% Step Time Lambda 15940000 318800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13107e+03 1.20552e+04 1.43645e+01 6.06737e+01 -8.92167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40796e+04 -1.51057e+04 -1.23141e+05 3.02136e+04 -9.29270e+04 Temperature Pressure (bar) Constr. rmsd 2.95915e+02 1.77838e+01 1.99798e-04 DD step 15944999 load imb.: force 4.4% Step Time Lambda 15945000 318900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88120e+03 1.20381e+04 1.13284e+01 6.04957e+01 -8.92122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39110e+04 -1.49501e+04 -1.23082e+05 3.08311e+04 -9.22510e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 -2.47874e+01 2.00673e-04 DD step 15949999 load imb.: force 1.5% Step Time Lambda 15950000 319000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07890e+03 1.16035e+04 2.00377e+01 6.80356e+01 -8.94683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33996e+04 -1.48531e+04 -1.22950e+05 3.04541e+04 -9.24964e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 -4.52710e+01 1.98246e-04 DD step 15954999 load imb.: force 4.8% Step Time Lambda 15955000 319100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00247e+03 1.20641e+04 2.40407e+01 5.64636e+01 -8.94784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42637e+04 -1.52298e+04 -1.23825e+05 3.06043e+04 -9.32204e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 -4.14707e+01 2.06793e-04 DD step 15959999 load imb.: force 4.0% Step Time Lambda 15960000 319200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78450e+03 1.19730e+04 2.27057e+01 6.37427e+01 -8.90345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38646e+04 -1.50257e+04 -1.23081e+05 3.04098e+04 -9.26711e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 -3.25835e+01 1.96026e-04 DD step 15964999 load imb.: force 1.9% Step Time Lambda 15965000 319300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07603e+03 1.18665e+04 1.78671e+01 7.14652e+01 -8.92696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36810e+04 -1.48261e+04 -1.22745e+05 3.05895e+04 -9.21553e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 -6.74832e+01 1.95439e-04 DD step 15969999 load imb.: force 2.2% Step Time Lambda 15970000 319400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06977e+03 1.19750e+04 1.15507e+01 4.13136e+01 -8.91018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44097e+04 -1.51161e+04 -1.23530e+05 3.01654e+04 -9.33644e+04 Temperature Pressure (bar) Constr. rmsd 2.95444e+02 4.22754e+01 1.98585e-04 DD step 15974999 load imb.: force 2.7% Step Time Lambda 15975000 319500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11723e+03 1.18762e+04 1.60394e+01 4.75639e+01 -8.91188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43047e+04 -1.50818e+04 -1.23448e+05 3.08269e+04 -9.26213e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 9.48938e+01 2.02568e-04 DD step 15979999 load imb.: force 1.8% Step Time Lambda 15980000 319600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83564e+03 1.20656e+04 2.16859e+01 7.44487e+01 -8.89664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51709e+04 -1.51613e+04 -1.24301e+05 3.08034e+04 -9.34978e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 6.98398e+01 1.98601e-04 DD step 15984999 load imb.: force 3.0% Step Time Lambda 15985000 319700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84794e+03 1.18998e+04 1.81483e+01 6.63572e+01 -8.95103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40179e+04 -1.49919e+04 -1.23688e+05 3.05558e+04 -9.31320e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 6.32545e+01 2.04401e-04 Writing checkpoint, step 15988280 at Sat Mar 7 13:04:23 2015 DD step 15989999 load imb.: force 2.7% Step Time Lambda 15990000 319800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08810e+03 1.17017e+04 1.40943e+01 7.35582e+01 -8.92218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41580e+04 -1.49869e+04 -1.23489e+05 3.03106e+04 -9.31787e+04 Temperature Pressure (bar) Constr. rmsd 2.96866e+02 -5.81751e+01 1.90537e-04 DD step 15994999 load imb.: force 1.5% Step Time Lambda 15995000 319900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86467e+03 1.20408e+04 2.00439e+01 5.75824e+01 -8.88587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41491e+04 -1.51123e+04 -1.23137e+05 3.07369e+04 -9.24000e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 -2.20175e+01 1.90853e-04 DD step 15999999 load imb.: force 2.9% Step Time Lambda 16000000 320000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10217e+03 1.17780e+04 1.72904e+01 6.48358e+01 -8.92933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38865e+04 -1.49471e+04 -1.23165e+05 3.12025e+04 -9.19621e+04 Temperature Pressure (bar) Constr. rmsd 3.05601e+02 3.85437e+01 2.13335e-04 DD step 16004999 load imb.: force 3.0% Step Time Lambda 16005000 320100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00345e+03 1.19431e+04 1.06696e+01 7.02696e+01 -8.89201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37356e+04 -1.49944e+04 -1.22623e+05 3.04310e+04 -9.21916e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 -2.14393e+01 1.87129e-04 DD step 16009999 load imb.: force 2.6% Step Time Lambda 16010000 320200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94295e+03 1.19614e+04 9.65281e+00 5.50975e+01 -8.91080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36225e+04 -1.50712e+04 -1.22832e+05 3.04044e+04 -9.24281e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 -6.67243e+01 1.97530e-04 DD step 16014999 load imb.: force 1.3% Step Time Lambda 16015000 320300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05406e+03 1.19465e+04 2.50801e+01 7.87529e+01 -8.90199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37868e+04 -1.49432e+04 -1.22646e+05 3.07879e+04 -9.18576e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 2.09329e+00 1.96933e-04 DD step 16019999 load imb.: force 2.3% Step Time Lambda 16020000 320400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08949e+03 1.19791e+04 1.50783e+01 5.41805e+01 -8.90166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40950e+04 -1.51364e+04 -1.23110e+05 3.09120e+04 -9.21982e+04 Temperature Pressure (bar) Constr. rmsd 3.02756e+02 -7.85499e+01 2.07683e-04 DD step 16024999 load imb.: force 2.5% Step Time Lambda 16025000 320500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33119e+03 1.18059e+04 2.82841e+01 5.46056e+01 -8.92818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45136e+04 -1.51504e+04 -1.23726e+05 3.04824e+04 -9.32434e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 -5.58924e+01 1.95692e-04 DD step 16029999 load imb.: force 2.2% Step Time Lambda 16030000 320600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98877e+03 1.18692e+04 2.00911e+01 4.73675e+01 -8.94058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35615e+04 -1.48701e+04 -1.22912e+05 3.06596e+04 -9.22523e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -3.88191e+01 2.04635e-04 DD step 16034999 load imb.: force 3.0% Step Time Lambda 16035000 320700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96676e+03 1.19347e+04 9.81350e+00 4.90799e+01 -8.91728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37867e+04 -1.49704e+04 -1.22970e+05 3.07755e+04 -9.21941e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 -1.32937e+02 2.01697e-04 DD step 16039999 load imb.: force 2.6% Step Time Lambda 16040000 320800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90511e+03 1.16813e+04 1.24479e+01 6.83131e+01 -8.88902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41479e+04 -1.48138e+04 -1.23185e+05 3.07158e+04 -9.24689e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 8.18295e+01 1.91688e-04 DD step 16044999 load imb.: force 2.3% Step Time Lambda 16045000 320900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21611e+03 1.19633e+04 1.87568e+01 6.71542e+01 -8.91624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38391e+04 -1.50398e+04 -1.22776e+05 3.06250e+04 -9.21510e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 -1.10528e+02 1.85998e-04 DD step 16049999 load imb.: force 3.0% Step Time Lambda 16050000 321000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10493e+03 1.18652e+04 1.75219e+01 6.13590e+01 -8.89208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.50545e+04 -1.23194e+05 3.06175e+04 -9.25764e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 4.00023e+01 1.94700e-04 DD step 16054999 load imb.: force 2.3% Step Time Lambda 16055000 321100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99045e+03 1.19785e+04 2.33657e+01 4.29719e+01 -8.89176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37092e+04 -1.50218e+04 -1.22613e+05 3.08434e+04 -9.17699e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 5.38598e+01 2.08703e-04 DD step 16059999 load imb.: force 2.9% Step Time Lambda 16060000 321200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05688e+03 1.19629e+04 2.60028e+01 6.05728e+01 -8.87445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41204e+04 -1.49851e+04 -1.22744e+05 3.10396e+04 -9.17041e+04 Temperature Pressure (bar) Constr. rmsd 3.04005e+02 7.00775e+01 2.05824e-04 DD step 16064999 load imb.: force 1.7% Step Time Lambda 16065000 321300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18693e+03 1.18690e+04 2.21155e+01 6.31513e+01 -8.84145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44112e+04 -1.50225e+04 -1.22707e+05 3.10285e+04 -9.16787e+04 Temperature Pressure (bar) Constr. rmsd 3.03896e+02 5.90554e+01 2.03679e-04 DD step 16069999 load imb.: force 2.8% Step Time Lambda 16070000 321400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07502e+03 1.21428e+04 2.11184e+01 6.85303e+01 -8.90023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43559e+04 -1.51080e+04 -1.23159e+05 3.08323e+04 -9.23264e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 -4.69722e+01 2.04037e-04 DD step 16074999 load imb.: force 4.8% Step Time Lambda 16075000 321500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90194e+03 1.18379e+04 1.36818e+01 6.04393e+01 -8.90947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34529e+04 -1.50071e+04 -1.22741e+05 3.07644e+04 -9.19763e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 -1.41086e+01 1.90951e-04 DD step 16079999 load imb.: force 2.0% Step Time Lambda 16080000 321600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93040e+03 1.21671e+04 1.91210e+01 4.41889e+01 -8.87547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41299e+04 -1.51810e+04 -1.22905e+05 3.09391e+04 -9.19656e+04 Temperature Pressure (bar) Constr. rmsd 3.03021e+02 3.81803e+00 2.01077e-04 DD step 16084999 load imb.: force 3.7% Step Time Lambda 16085000 321700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06223e+03 1.19274e+04 1.91314e+01 5.87089e+01 -8.91060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38175e+04 -1.49747e+04 -1.22831e+05 3.10159e+04 -9.18148e+04 Temperature Pressure (bar) Constr. rmsd 3.03773e+02 7.81598e+01 2.00878e-04 DD step 16089999 load imb.: force 3.1% Step Time Lambda 16090000 321800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28079e+03 1.18500e+04 1.65510e+01 5.05102e+01 -9.00886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32701e+04 -1.50189e+04 -1.23180e+05 3.02070e+04 -9.29727e+04 Temperature Pressure (bar) Constr. rmsd 2.95850e+02 -1.99610e+01 1.82267e-04 DD step 16094999 load imb.: force 2.5% Step Time Lambda 16095000 321900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99852e+03 1.21001e+04 2.05726e+01 6.67646e+01 -8.91259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39972e+04 -1.51010e+04 -1.23038e+05 3.05179e+04 -9.25203e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 4.75569e+00 2.06180e-04 DD step 16099999 load imb.: force 4.1% Step Time Lambda 16100000 322000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10273e+03 1.18648e+04 2.04567e+01 5.09259e+01 -8.94645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37096e+04 -1.49138e+04 -1.23049e+05 3.04513e+04 -9.25978e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 3.37889e+01 1.95359e-04 DD step 16104999 load imb.: force 1.0% Step Time Lambda 16105000 322100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82870e+03 1.20035e+04 3.00082e+01 7.54462e+01 -8.93526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38128e+04 -1.49509e+04 -1.23179e+05 3.05955e+04 -9.25831e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 5.65199e+01 2.04670e-04 DD step 16109999 load imb.: force 1.4% Step Time Lambda 16110000 322200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82495e+03 1.19303e+04 1.47425e+01 5.92981e+01 -8.93615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34355e+04 -1.49043e+04 -1.22872e+05 3.06119e+04 -9.22600e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 4.49527e+01 2.00885e-04 DD step 16114999 load imb.: force 2.7% Step Time Lambda 16115000 322300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09378e+03 1.17226e+04 2.88623e+01 6.83457e+01 -8.93971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37065e+04 -1.48947e+04 -1.23085e+05 3.06615e+04 -9.24232e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 4.91989e+01 1.95049e-04 DD step 16119999 load imb.: force 2.5% Step Time Lambda 16120000 322400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01678e+03 1.18346e+04 1.19091e+01 6.35328e+01 -8.91499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38370e+04 -1.49713e+04 -1.23031e+05 3.06456e+04 -9.23856e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 -8.15734e+01 2.00368e-04 DD step 16124999 load imb.: force 1.7% Step Time Lambda 16125000 322500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96490e+03 1.19666e+04 1.40312e+01 5.22962e+01 -8.95234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39347e+04 -1.49876e+04 -1.23448e+05 3.07252e+04 -9.27226e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 -1.24385e+01 1.97007e-04 DD step 16129999 load imb.: force 1.7% Step Time Lambda 16130000 322600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09045e+03 1.20037e+04 2.30197e+01 5.75927e+01 -8.98904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45251e+04 -1.51880e+04 -1.24429e+05 3.02867e+04 -9.41419e+04 Temperature Pressure (bar) Constr. rmsd 2.96631e+02 9.66571e+01 1.93816e-04 DD step 16134999 load imb.: force 2.6% Step Time Lambda 16135000 322700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86822e+03 1.15941e+04 1.42128e+01 7.25885e+01 -8.94213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27228e+04 -1.47496e+04 -1.22345e+05 3.06231e+04 -9.17215e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -2.12310e+01 2.02070e-04 DD step 16139999 load imb.: force 3.4% Step Time Lambda 16140000 322800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06179e+03 1.18267e+04 1.68239e+01 5.88301e+01 -8.91710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40962e+04 -1.51000e+04 -1.23403e+05 3.01133e+04 -9.32897e+04 Temperature Pressure (bar) Constr. rmsd 2.94933e+02 1.34550e+01 2.08857e-04 DD step 16144999 load imb.: force 1.9% Step Time Lambda 16145000 322900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10443e+03 1.19893e+04 1.09221e+01 5.27771e+01 -8.99609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40551e+04 -1.51056e+04 -1.23964e+05 3.05853e+04 -9.33788e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 -1.91571e+01 1.92545e-04 DD step 16149999 load imb.: force 2.1% Step Time Lambda 16150000 323000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06243e+03 1.18784e+04 1.51450e+01 5.19618e+01 -8.95205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38492e+04 -1.50194e+04 -1.23381e+05 3.08557e+04 -9.25253e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 -3.89070e+01 2.00601e-04 DD step 16154999 load imb.: force 3.4% Step Time Lambda 16155000 323100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00365e+03 1.17203e+04 1.48322e+01 4.28528e+01 -8.91819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39885e+04 -1.50224e+04 -1.23411e+05 3.04456e+04 -9.29656e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -2.41918e+01 1.95742e-04 DD step 16159999 load imb.: force 2.1% Step Time Lambda 16160000 323200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11800e+03 1.17530e+04 3.92485e+01 6.77599e+01 -8.93275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33531e+04 -1.49269e+04 -1.22630e+05 3.06707e+04 -9.19588e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 -1.15244e+02 1.85628e-04 DD step 16164999 load imb.: force 2.9% Step Time Lambda 16165000 323300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10719e+03 1.20026e+04 1.01830e+01 5.73416e+01 -8.90236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44284e+04 -1.51645e+04 -1.23439e+05 3.09186e+04 -9.25205e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 2.06128e+01 2.02743e-04 DD step 16169999 load imb.: force 2.8% Step Time Lambda 16170000 323400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20111e+03 1.20904e+04 2.67492e+01 6.01084e+01 -8.91865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43653e+04 -1.51385e+04 -1.23312e+05 3.11432e+04 -9.21687e+04 Temperature Pressure (bar) Constr. rmsd 3.05020e+02 7.69292e+01 1.98718e-04 DD step 16174999 load imb.: force 1.3% Step Time Lambda 16175000 323500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21093e+03 1.19316e+04 2.34932e+01 4.85060e+01 -8.94543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40715e+04 -1.51630e+04 -1.23474e+05 3.08070e+04 -9.26674e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 3.16826e+01 2.02500e-04 DD step 16179999 load imb.: force 2.3% Step Time Lambda 16180000 323600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15401e+03 1.17132e+04 1.44978e+01 8.45920e+01 -8.90798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40909e+04 -1.51327e+04 -1.23337e+05 2.98830e+04 -9.34541e+04 Temperature Pressure (bar) Constr. rmsd 2.92677e+02 1.22333e+01 1.97761e-04 DD step 16184999 load imb.: force 3.1% Step Time Lambda 16185000 323700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26879e+03 1.18768e+04 1.34535e+01 7.67443e+01 -8.97410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.51928e+04 -1.24368e+05 3.06472e+04 -9.37207e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -2.82845e+01 1.98778e-04 Writing checkpoint, step 16187855 at Sat Mar 7 13:19:23 2015 DD step 16189999 load imb.: force 2.1% Step Time Lambda 16190000 323800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21313e+03 1.17627e+04 1.99709e+01 6.17623e+01 -8.91737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.50628e+04 -1.23040e+05 3.09333e+04 -9.21067e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 -1.92098e+01 1.96583e-04 DD step 16194999 load imb.: force 1.0% Step Time Lambda 16195000 323900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03861e+03 1.15603e+04 9.28086e+00 7.14090e+01 -8.90839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35120e+04 -1.48791e+04 -1.22795e+05 3.09831e+04 -9.18122e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 -1.87959e+01 1.97448e-04 DD step 16199999 load imb.: force 2.8% Step Time Lambda 16200000 324000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90872e+03 1.19083e+04 2.05605e+01 6.41092e+01 -8.93117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37465e+04 -1.50596e+04 -1.23216e+05 3.08201e+04 -9.23960e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 -4.71717e+01 1.99847e-04 DD step 16204999 load imb.: force 3.6% Step Time Lambda 16205000 324100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01886e+03 1.18711e+04 1.10357e+01 5.48102e+01 -8.90798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35076e+04 -1.50661e+04 -1.22698e+05 3.06380e+04 -9.20597e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 -6.58529e+01 1.94371e-04 DD step 16209999 load imb.: force 3.6% Step Time Lambda 16210000 324200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05355e+03 1.20225e+04 1.47177e+01 7.66328e+01 -8.93157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42510e+04 -1.51017e+04 -1.23501e+05 3.06604e+04 -9.28407e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 7.91304e+01 1.90363e-04 DD step 16214999 load imb.: force 3.4% Step Time Lambda 16215000 324300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81112e+03 1.19350e+04 1.11820e+01 7.30706e+01 -8.92037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41742e+04 -1.48921e+04 -1.23440e+05 3.05646e+04 -9.28751e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 1.08162e+01 1.94760e-04 DD step 16219999 load imb.: force 2.7% Step Time Lambda 16220000 324400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95481e+03 1.17610e+04 1.01712e+01 4.50444e+01 -8.91207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40762e+04 -1.49349e+04 -1.23361e+05 3.08089e+04 -9.25518e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 -7.18053e+01 2.03867e-04 DD step 16224999 load imb.: force 5.0% Step Time Lambda 16225000 324500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02008e+03 1.18939e+04 2.69246e+01 4.13884e+01 -8.92166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43246e+04 -1.50503e+04 -1.23609e+05 3.08921e+04 -9.27172e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 7.72332e+01 2.00766e-04 DD step 16229999 load imb.: force 2.3% Step Time Lambda 16230000 324600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92293e+03 1.16202e+04 1.39130e+01 6.06980e+01 -8.93165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34074e+04 -1.48399e+04 -1.22946e+05 3.05891e+04 -9.23570e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -5.29618e+01 1.92392e-04 DD step 16234999 load imb.: force 5.0% Step Time Lambda 16235000 324700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05242e+03 1.19672e+04 2.40530e+01 5.08066e+01 -8.89885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41141e+04 -1.50365e+04 -1.23045e+05 3.08397e+04 -9.22049e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 2.22829e-01 1.88132e-04 DD step 16239999 load imb.: force 1.3% Step Time Lambda 16240000 324800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85087e+03 1.17037e+04 1.64049e+01 6.37724e+01 -8.98318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32362e+04 -1.48811e+04 -1.23314e+05 3.07637e+04 -9.25505e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -9.69684e+00 1.95997e-04 DD step 16244999 load imb.: force 2.1% Step Time Lambda 16245000 324900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30818e+03 1.20407e+04 1.15886e+01 4.79230e+01 -8.92768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42064e+04 -1.51273e+04 -1.23202e+05 3.12305e+04 -9.19715e+04 Temperature Pressure (bar) Constr. rmsd 3.05875e+02 7.07559e+01 2.06759e-04 DD step 16249999 load imb.: force 2.5% Step Time Lambda 16250000 325000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12890e+03 1.16137e+04 2.35208e+01 6.80508e+01 -8.95980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34790e+04 -1.47460e+04 -1.22989e+05 2.99758e+04 -9.30130e+04 Temperature Pressure (bar) Constr. rmsd 2.93586e+02 -4.01192e+01 1.97197e-04 DD step 16254999 load imb.: force 4.0% Step Time Lambda 16255000 325100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98237e+03 1.20156e+04 1.13461e+01 5.03310e+01 -8.96664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36888e+04 -1.49727e+04 -1.23268e+05 3.05460e+04 -9.27222e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -5.25429e+01 2.03968e-04 DD step 16259999 load imb.: force 2.0% Step Time Lambda 16260000 325200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25714e+03 1.18863e+04 3.18246e+01 4.27579e+01 -8.94362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41458e+04 -1.51792e+04 -1.23543e+05 3.09109e+04 -9.26323e+04 Temperature Pressure (bar) Constr. rmsd 3.02745e+02 2.32812e+01 1.94907e-04 DD step 16264999 load imb.: force 1.5% Step Time Lambda 16265000 325300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99833e+03 1.18111e+04 1.34596e+01 5.33009e+01 -8.94239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35316e+04 -1.49674e+04 -1.23047e+05 3.03687e+04 -9.26780e+04 Temperature Pressure (bar) Constr. rmsd 2.97434e+02 -6.11667e+00 1.95472e-04 DD step 16269999 load imb.: force 3.3% Step Time Lambda 16270000 325400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92929e+03 1.18537e+04 2.00452e+01 6.82957e+01 -8.88498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41585e+04 -1.49221e+04 -1.23059e+05 3.09124e+04 -9.21467e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 -3.64907e+01 1.88853e-04 DD step 16274999 load imb.: force 2.8% Step Time Lambda 16275000 325500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81630e+03 1.19396e+04 2.20639e+01 5.50003e+01 -8.89530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35680e+04 -1.49721e+04 -1.22660e+05 3.02701e+04 -9.23901e+04 Temperature Pressure (bar) Constr. rmsd 2.96469e+02 -1.62491e+01 1.87337e-04 DD step 16279999 load imb.: force 2.6% Step Time Lambda 16280000 325600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84581e+03 1.17521e+04 1.13545e+01 5.30760e+01 -8.96322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36601e+04 -1.48523e+04 -1.23482e+05 3.11722e+04 -9.23101e+04 Temperature Pressure (bar) Constr. rmsd 3.05304e+02 8.42750e+01 2.11072e-04 DD step 16284999 load imb.: force 1.8% Step Time Lambda 16285000 325700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07915e+03 1.21258e+04 2.28833e+01 5.98213e+01 -8.89797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45841e+04 -1.51344e+04 -1.23410e+05 3.06949e+04 -9.27155e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 5.23650e+01 1.89211e-04 DD step 16289999 load imb.: force 2.0% Step Time Lambda 16290000 325800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92876e+03 1.18405e+04 1.09241e+01 2.94679e+01 -8.94191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34431e+04 -1.50130e+04 -1.23066e+05 3.04834e+04 -9.25822e+04 Temperature Pressure (bar) Constr. rmsd 2.98558e+02 1.56183e+00 1.93154e-04 DD step 16294999 load imb.: force 2.6% Step Time Lambda 16295000 325900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07110e+03 1.16851e+04 1.43355e+01 5.93832e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42114e+04 -1.49851e+04 -1.23491e+05 3.00681e+04 -9.34230e+04 Temperature Pressure (bar) Constr. rmsd 2.94491e+02 -1.17166e+02 1.93159e-04 DD step 16299999 load imb.: force 3.1% Step Time Lambda 16300000 326000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26852e+03 1.19688e+04 2.26569e+01 5.52711e+01 -8.97893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40057e+04 -1.51193e+04 -1.23599e+05 3.04353e+04 -9.31638e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -1.81215e+01 1.90787e-04 DD step 16304999 load imb.: force 2.5% Step Time Lambda 16305000 326100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19765e+03 1.22539e+04 1.07101e+01 5.35101e+01 -8.93781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42631e+04 -1.51404e+04 -1.23266e+05 3.07512e+04 -9.25146e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 1.19018e+01 1.98412e-04 DD step 16309999 load imb.: force 3.1% Step Time Lambda 16310000 326200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81520e+03 1.18129e+04 1.10947e+01 5.93459e+01 -8.93211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34282e+04 -1.49695e+04 -1.23020e+05 3.06641e+04 -9.23562e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 -2.95143e+01 2.04981e-04 DD step 16314999 load imb.: force 4.9% Step Time Lambda 16315000 326300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91277e+03 1.19480e+04 2.53810e+01 5.09772e+01 -8.86998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40239e+04 -1.48710e+04 -1.22658e+05 3.11634e+04 -9.14941e+04 Temperature Pressure (bar) Constr. rmsd 3.05218e+02 9.37986e+01 1.94763e-04 DD step 16319999 load imb.: force 3.5% Step Time Lambda 16320000 326400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81030e+03 1.18800e+04 1.51407e+01 4.60647e+01 -8.94216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35272e+04 -1.49044e+04 -1.23102e+05 3.07802e+04 -9.23215e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 -4.56721e+01 1.98644e-04 DD step 16324999 load imb.: force 1.4% Step Time Lambda 16325000 326500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93189e+03 1.18377e+04 1.23925e+01 7.40476e+01 -8.97066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.49197e+04 -1.23841e+05 3.07669e+04 -9.30742e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 5.06315e+01 1.91225e-04 DD step 16329999 load imb.: force 2.7% Step Time Lambda 16330000 326600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16988e+03 1.19129e+04 1.31601e+01 5.43915e+01 -8.91497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40260e+04 -1.50574e+04 -1.23083e+05 3.08289e+04 -9.22539e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 2.87686e+01 1.97178e-04 DD step 16334999 load imb.: force 1.9% Step Time Lambda 16335000 326700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12406e+03 1.18011e+04 1.72818e+01 4.54942e+01 -8.96026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38470e+04 -1.50058e+04 -1.23467e+05 3.07084e+04 -9.27591e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 7.79413e+00 2.01173e-04 DD step 16339999 load imb.: force 3.0% Step Time Lambda 16340000 326800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15852e+03 1.19149e+04 1.22436e+01 7.62225e+01 -9.00063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38505e+04 -1.50325e+04 -1.23727e+05 3.09349e+04 -9.27923e+04 Temperature Pressure (bar) Constr. rmsd 3.02980e+02 -1.07229e+02 1.91379e-04 DD step 16344999 load imb.: force 1.6% Step Time Lambda 16345000 326900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21970e+03 1.17118e+04 1.29229e+01 4.19103e+01 -8.93058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38776e+04 -1.48759e+04 -1.23073e+05 3.09466e+04 -9.21264e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 1.06727e+02 2.06971e-04 DD step 16349999 load imb.: force 1.5% Step Time Lambda 16350000 327000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00520e+03 1.15475e+04 1.54395e+01 7.17306e+01 -8.92767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33377e+04 -1.48134e+04 -1.22788e+05 3.04774e+04 -9.23105e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 -2.08070e+01 1.92885e-04 DD step 16354999 load imb.: force 3.9% Step Time Lambda 16355000 327100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94350e+03 1.19105e+04 1.89838e+01 5.19149e+01 -8.89040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42371e+04 -1.49303e+04 -1.23146e+05 3.07455e+04 -9.24010e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 -4.43456e+01 2.00779e-04 DD step 16359999 load imb.: force 2.9% Step Time Lambda 16360000 327200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99384e+03 1.18723e+04 2.03896e+01 4.76963e+01 -8.87805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35459e+04 -1.50445e+04 -1.22437e+05 3.05537e+04 -9.18829e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 6.05798e+01 2.02805e-04 DD step 16364999 load imb.: force 3.4% Step Time Lambda 16365000 327300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43391e+03 1.20548e+04 2.06326e+01 5.73962e+01 -8.96437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37779e+04 -1.53295e+04 -1.23184e+05 3.02678e+04 -9.29165e+04 Temperature Pressure (bar) Constr. rmsd 2.96446e+02 -4.47126e+01 1.98182e-04 DD step 16369999 load imb.: force 2.3% Step Time Lambda 16370000 327400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13270e+03 1.18722e+04 1.49122e+01 6.67101e+01 -8.90504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39300e+04 -1.50520e+04 -1.22946e+05 3.02699e+04 -9.26759e+04 Temperature Pressure (bar) Constr. rmsd 2.96467e+02 2.86588e+01 2.01187e-04 DD step 16374999 load imb.: force 3.6% Step Time Lambda 16375000 327500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93256e+03 1.20012e+04 9.73539e+00 5.69111e+01 -8.91570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40735e+04 -1.49391e+04 -1.23169e+05 3.08724e+04 -9.22968e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 1.75183e+01 1.97563e-04 DD step 16379999 load imb.: force 1.6% Step Time Lambda 16380000 327600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12079e+03 1.18746e+04 1.00517e+01 6.07214e+01 -8.95837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38713e+04 -1.50723e+04 -1.23461e+05 3.06457e+04 -9.28154e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 -5.61533e+00 1.89328e-04 DD step 16384999 load imb.: force 1.5% Step Time Lambda 16385000 327700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95812e+03 1.20007e+04 1.39276e+01 6.57028e+01 -8.92607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38805e+04 -1.50720e+04 -1.23175e+05 3.08426e+04 -9.23322e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -1.37003e+01 1.89703e-04 Writing checkpoint, step 16387395 at Sat Mar 7 13:34:23 2015 DD step 16389999 load imb.: force 3.1% Step Time Lambda 16390000 327800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97693e+03 1.19066e+04 9.19678e+00 5.42243e+01 -8.97978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40464e+04 -1.51112e+04 -1.24008e+05 3.05342e+04 -9.34741e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 -1.09876e+02 2.03674e-04 DD step 16394999 load imb.: force 2.1% Step Time Lambda 16395000 327900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86998e+03 1.19682e+04 9.83172e+00 5.63150e+01 -8.97913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34411e+04 -1.49111e+04 -1.23239e+05 3.11234e+04 -9.21157e+04 Temperature Pressure (bar) Constr. rmsd 3.04826e+02 8.99402e+01 1.98087e-04 DD step 16399999 load imb.: force 2.5% Step Time Lambda 16400000 328000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91535e+03 1.20402e+04 2.28210e+01 5.86030e+01 -8.89351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.50568e+04 -1.23013e+05 3.08535e+04 -9.21592e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 -1.32972e+02 1.95399e-04 DD step 16404999 load imb.: force 1.3% Step Time Lambda 16405000 328100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12622e+03 1.17695e+04 1.97295e+01 6.75028e+01 -8.95540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42030e+04 -1.50790e+04 -1.23853e+05 3.09487e+04 -9.29044e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 5.95965e+01 1.91792e-04 DD step 16409999 load imb.: force 3.0% Step Time Lambda 16410000 328200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91489e+03 1.19384e+04 1.24705e+01 7.24199e+01 -8.95917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38980e+04 -1.50267e+04 -1.23578e+05 3.10992e+04 -9.24790e+04 Temperature Pressure (bar) Constr. rmsd 3.04589e+02 1.14670e+01 2.08169e-04 DD step 16414999 load imb.: force 2.6% Step Time Lambda 16415000 328300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08031e+03 1.18131e+04 2.82372e+01 4.77250e+01 -8.98161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39663e+04 -1.49267e+04 -1.23740e+05 3.06942e+04 -9.30456e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 -1.88169e+01 1.89979e-04 DD step 16419999 load imb.: force 2.0% Step Time Lambda 16420000 328400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04313e+03 1.18567e+04 1.88503e+01 6.71986e+01 -8.93369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39572e+04 -1.50886e+04 -1.23397e+05 3.03884e+04 -9.30085e+04 Temperature Pressure (bar) Constr. rmsd 2.97627e+02 -1.60451e+01 2.04906e-04 DD step 16424999 load imb.: force 2.0% Step Time Lambda 16425000 328500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82027e+03 1.15410e+04 2.82639e+01 7.33712e+01 -8.92648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36278e+04 -1.48431e+04 -1.23273e+05 3.01232e+04 -9.31496e+04 Temperature Pressure (bar) Constr. rmsd 2.95030e+02 6.00014e+01 1.95051e-04 DD step 16429999 load imb.: force 2.0% Step Time Lambda 16430000 328600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20035e+03 1.20005e+04 2.00514e+01 6.75077e+01 -8.95529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44002e+04 -1.50847e+04 -1.23749e+05 3.10009e+04 -9.27485e+04 Temperature Pressure (bar) Constr. rmsd 3.03626e+02 -7.01125e+01 1.88517e-04 DD step 16434999 load imb.: force 2.3% Step Time Lambda 16435000 328700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05039e+03 1.19895e+04 2.29325e+01 6.21699e+01 -8.93291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42987e+04 -1.50705e+04 -1.23573e+05 3.03638e+04 -9.32095e+04 Temperature Pressure (bar) Constr. rmsd 2.97386e+02 -4.70594e+01 2.06708e-04 DD step 16439999 load imb.: force 1.0% Step Time Lambda 16440000 328800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.20798e+04 9.87204e+00 6.64572e+01 -8.99268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47331e+04 -1.51227e+04 -1.24525e+05 3.00348e+04 -9.44902e+04 Temperature Pressure (bar) Constr. rmsd 2.94164e+02 3.12149e+01 1.93834e-04 DD step 16444999 load imb.: force 1.9% Step Time Lambda 16445000 328900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95644e+03 1.17826e+04 1.67038e+01 6.66534e+01 -8.92837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33338e+04 -1.48866e+04 -1.22682e+05 3.09325e+04 -9.17492e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 -1.41734e+02 1.93494e-04 DD step 16449999 load imb.: force 2.8% Step Time Lambda 16450000 329000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08379e+03 1.20105e+04 1.80665e+01 4.94864e+01 -8.96998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38792e+04 -1.50159e+04 -1.23433e+05 3.06045e+04 -9.28286e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 3.35940e+01 2.00152e-04 DD step 16454999 load imb.: force 2.8% Step Time Lambda 16455000 329100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99398e+03 1.17590e+04 1.79498e+01 4.53179e+01 -8.93230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42139e+04 -1.48593e+04 -1.23580e+05 3.03765e+04 -9.32034e+04 Temperature Pressure (bar) Constr. rmsd 2.97511e+02 1.04587e+01 1.88322e-04 DD step 16459999 load imb.: force 2.3% Step Time Lambda 16460000 329200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90354e+03 1.18099e+04 2.64214e+01 3.83593e+01 -8.90964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31001e+04 -1.49018e+04 -1.22320e+05 3.01932e+04 -9.21268e+04 Temperature Pressure (bar) Constr. rmsd 2.95716e+02 -2.73703e+01 1.90411e-04 DD step 16464999 load imb.: force 1.7% Step Time Lambda 16465000 329300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10321e+03 1.18680e+04 1.19366e+01 6.88133e+01 -8.95528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33877e+04 -1.50374e+04 -1.22926e+05 3.08103e+04 -9.21157e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -6.34335e+01 2.01248e-04 DD step 16469999 load imb.: force 3.1% Step Time Lambda 16470000 329400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17575e+03 1.19700e+04 1.31666e+01 4.83080e+01 -8.87543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43286e+04 -1.51463e+04 -1.23022e+05 3.05306e+04 -9.24914e+04 Temperature Pressure (bar) Constr. rmsd 2.99020e+02 7.45990e+01 1.96496e-04 DD step 16474999 load imb.: force 0.8% Step Time Lambda 16475000 329500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18474e+03 1.18001e+04 2.91958e+01 4.63232e+01 -8.91198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45208e+04 -1.50676e+04 -1.23648e+05 3.07872e+04 -9.28606e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 9.97104e+01 1.98593e-04 DD step 16479999 load imb.: force 1.8% Step Time Lambda 16480000 329600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99322e+03 1.20996e+04 1.86940e+01 4.07526e+01 -8.88472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45518e+04 -1.51178e+04 -1.23364e+05 3.12088e+04 -9.21557e+04 Temperature Pressure (bar) Constr. rmsd 3.05662e+02 -7.42682e+00 2.04211e-04 DD step 16484999 load imb.: force 1.3% Step Time Lambda 16485000 329700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04382e+03 1.18881e+04 2.39736e+01 6.63942e+01 -8.85623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40994e+04 -1.49713e+04 -1.22611e+05 3.05437e+04 -9.20670e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 -4.91361e+01 2.05412e-04 DD step 16489999 load imb.: force 2.1% Step Time Lambda 16490000 329800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09085e+03 1.19839e+04 4.02041e+01 3.19309e+01 -8.96819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39546e+04 -1.48740e+04 -1.23364e+05 3.03573e+04 -9.30063e+04 Temperature Pressure (bar) Constr. rmsd 2.97323e+02 -2.04643e+01 1.94667e-04 DD step 16494999 load imb.: force 3.3% Step Time Lambda 16495000 329900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90397e+03 1.22266e+04 1.67539e+01 6.26593e+01 -8.90893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43420e+04 -1.50707e+04 -1.23292e+05 3.03888e+04 -9.29033e+04 Temperature Pressure (bar) Constr. rmsd 2.97631e+02 1.72940e+01 2.12696e-04 DD step 16499999 load imb.: force 5.8% Step Time Lambda 16500000 330000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96868e+03 1.16618e+04 1.66531e+01 6.65899e+01 -8.95604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38831e+04 -1.48374e+04 -1.23567e+05 3.06695e+04 -9.28977e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 6.22192e+01 1.96489e-04 DD step 16504999 load imb.: force 2.8% Step Time Lambda 16505000 330100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29394e+03 1.20727e+04 2.69156e+01 4.71760e+01 -8.90878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46565e+04 -1.52511e+04 -1.23555e+05 3.07406e+04 -9.28142e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 -4.85264e+01 1.99369e-04 DD step 16509999 load imb.: force 1.8% Step Time Lambda 16510000 330200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10396e+03 1.19999e+04 1.50319e+01 4.32144e+01 -8.92557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35999e+04 -1.50237e+04 -1.22717e+05 3.09526e+04 -9.17646e+04 Temperature Pressure (bar) Constr. rmsd 3.03153e+02 1.31483e+01 1.93786e-04 DD step 16514999 load imb.: force 2.8% Step Time Lambda 16515000 330300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09400e+03 1.21184e+04 1.41522e+01 5.61962e+01 -8.91947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.51776e+04 -1.23571e+05 3.04240e+04 -9.31465e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 1.12856e+02 1.99534e-04 DD step 16519999 load imb.: force 2.3% Step Time Lambda 16520000 330400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03295e+03 1.19430e+04 1.69605e+01 6.12135e+01 -8.93943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39541e+04 -1.50224e+04 -1.23317e+05 3.07546e+04 -9.25622e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 1.22483e+01 1.97423e-04 DD step 16524999 load imb.: force 2.6% Step Time Lambda 16525000 330500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05375e+03 1.17245e+04 2.41916e+01 6.58986e+01 -8.95066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33738e+04 -1.48750e+04 -1.22887e+05 3.07334e+04 -9.21537e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 5.58281e+01 2.08623e-04 DD step 16529999 load imb.: force 3.3% Step Time Lambda 16530000 330600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92356e+03 1.20762e+04 1.71668e+01 8.41071e+01 -8.92341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38220e+04 -1.49014e+04 -1.22857e+05 3.06528e+04 -9.22038e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 3.57513e-01 2.02838e-04 DD step 16534999 load imb.: force 2.2% Step Time Lambda 16535000 330700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09175e+03 1.17139e+04 1.79491e+01 6.23491e+01 -8.90936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39830e+04 -1.49747e+04 -1.23165e+05 3.07518e+04 -9.24136e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 6.73772e+01 2.03903e-04 DD step 16539999 load imb.: force 1.9% Step Time Lambda 16540000 330800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09948e+03 1.17461e+04 2.33726e+01 5.47617e+01 -8.88699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34437e+04 -1.48564e+04 -1.22246e+05 3.07565e+04 -9.14897e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 7.34894e+01 1.95300e-04 DD step 16544999 load imb.: force 4.2% Step Time Lambda 16545000 330900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85438e+03 1.19408e+04 1.31418e+01 7.34379e+01 -8.91731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37473e+04 -1.51387e+04 -1.23177e+05 3.07429e+04 -9.24345e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 -5.23378e+01 1.80035e-04 DD step 16549999 load imb.: force 2.1% Step Time Lambda 16550000 331000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15149e+03 1.18030e+04 2.30727e+01 7.47650e+01 -8.90709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40250e+04 -1.49163e+04 -1.22960e+05 3.04715e+04 -9.24883e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 7.38671e+00 1.98038e-04 DD step 16554999 load imb.: force 2.2% Step Time Lambda 16555000 331100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08527e+03 1.17265e+04 1.55843e+01 4.89729e+01 -8.98028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33693e+04 -1.49621e+04 -1.23258e+05 3.04960e+04 -9.27618e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 -9.72651e+01 1.96586e-04 DD step 16559999 load imb.: force 2.2% Step Time Lambda 16560000 331200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22374e+03 1.19968e+04 9.17001e+00 7.99849e+01 -8.94585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46798e+04 -1.52108e+04 -1.24039e+05 3.12071e+04 -9.28323e+04 Temperature Pressure (bar) Constr. rmsd 3.05645e+02 1.01636e+02 2.02357e-04 DD step 16564999 load imb.: force 1.0% Step Time Lambda 16565000 331300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98075e+03 1.17728e+04 1.68978e+01 4.96946e+01 -8.95711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32699e+04 -1.47541e+04 -1.22775e+05 3.09766e+04 -9.17984e+04 Temperature Pressure (bar) Constr. rmsd 3.03388e+02 -3.24878e+01 1.99078e-04 DD step 16569999 load imb.: force 2.0% Step Time Lambda 16570000 331400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08480e+03 1.19557e+04 2.78990e+01 6.65736e+01 -8.93207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36596e+04 -1.50224e+04 -1.22868e+05 3.08718e+04 -9.19958e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 3.74497e+01 2.03438e-04 DD step 16574999 load imb.: force 2.1% Step Time Lambda 16575000 331500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75720e+03 1.19821e+04 1.23750e+01 6.18636e+01 -8.91535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.49613e+04 -1.23393e+05 3.06000e+04 -9.27931e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -3.90936e+01 2.00232e-04 DD step 16579999 load imb.: force 1.5% Step Time Lambda 16580000 331600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94597e+03 1.18220e+04 2.01583e+01 6.55708e+01 -8.91138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39040e+04 -1.50195e+04 -1.23184e+05 3.04284e+04 -9.27553e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 -2.11737e+01 1.95770e-04 DD step 16584999 load imb.: force 2.6% Step Time Lambda 16585000 331700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18079e+03 1.17401e+04 2.27336e+01 6.60960e+01 -8.92457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37031e+04 -1.48864e+04 -1.22826e+05 3.04439e+04 -9.23817e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 5.53214e+00 1.92464e-04 Writing checkpoint, step 16587035 at Sat Mar 7 13:49:23 2015 DD step 16589999 load imb.: force 3.2% Step Time Lambda 16590000 331800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14740e+03 1.17314e+04 1.25971e+01 5.60632e+01 -8.93493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33900e+04 -1.49950e+04 -1.22787e+05 3.05524e+04 -9.22345e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -9.55502e+00 2.02433e-04 DD step 16594999 load imb.: force 2.4% Step Time Lambda 16595000 331900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24712e+03 1.19220e+04 1.18508e+01 4.26329e+01 -8.96473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36083e+04 -1.50754e+04 -1.23107e+05 3.10898e+04 -9.20176e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 -2.81617e+01 2.08636e-04 DD step 16599999 load imb.: force 1.6% Step Time Lambda 16600000 332000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07252e+03 1.16984e+04 2.27153e+01 6.68870e+01 -8.92005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33424e+04 -1.49589e+04 -1.22641e+05 3.08668e+04 -9.17745e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 5.11268e+01 1.87706e-04 DD step 16604999 load imb.: force 2.6% Step Time Lambda 16605000 332100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93663e+03 1.18828e+04 1.40706e+01 7.74923e+01 -8.91907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39028e+04 -1.50357e+04 -1.23218e+05 3.04486e+04 -9.27697e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 1.12118e+00 2.08080e-04 DD step 16609999 load imb.: force 3.0% Step Time Lambda 16610000 332200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00441e+03 1.18736e+04 2.10077e+01 8.44241e+01 -8.94981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34356e+04 -1.50089e+04 -1.22959e+05 3.06059e+04 -9.23534e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -4.73639e+01 1.96763e-04 DD step 16614999 load imb.: force 2.2% Step Time Lambda 16615000 332300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02990e+03 1.21092e+04 2.09283e+01 5.50924e+01 -8.99810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41960e+04 -1.50827e+04 -1.24045e+05 3.05178e+04 -9.35267e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 4.83896e+01 2.02061e-04 DD step 16619999 load imb.: force 3.1% Step Time Lambda 16620000 332400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12506e+03 1.19666e+04 1.40607e+01 5.43578e+01 -8.94142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38644e+04 -1.50436e+04 -1.23162e+05 3.02231e+04 -9.29389e+04 Temperature Pressure (bar) Constr. rmsd 2.96008e+02 -4.11834e+01 2.01204e-04 DD step 16624999 load imb.: force 3.3% Step Time Lambda 16625000 332500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16277e+03 1.17293e+04 1.43942e+01 6.03627e+01 -8.94729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38990e+04 -1.51087e+04 -1.23514e+05 3.07794e+04 -9.27344e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 -8.91386e+00 2.01878e-04 DD step 16629999 load imb.: force 1.8% Step Time Lambda 16630000 332600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15791e+03 1.17986e+04 8.34916e+00 1.07701e+02 -8.94448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42427e+04 -1.50618e+04 -1.23677e+05 3.07013e+04 -9.29754e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -2.47173e+00 1.95936e-04 DD step 16634999 load imb.: force 2.8% Step Time Lambda 16635000 332700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25483e+03 1.16649e+04 1.69286e+01 6.89596e+01 -8.93500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36522e+04 -1.49671e+04 -1.22964e+05 3.02756e+04 -9.26882e+04 Temperature Pressure (bar) Constr. rmsd 2.96522e+02 -3.40267e+01 1.91469e-04 DD step 16639999 load imb.: force 2.8% Step Time Lambda 16640000 332800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92898e+03 1.20783e+04 2.08328e+01 5.92389e+01 -8.94679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45634e+04 -1.52181e+04 -1.24162e+05 3.02025e+04 -9.39596e+04 Temperature Pressure (bar) Constr. rmsd 2.95807e+02 9.26238e+01 2.01811e-04 DD step 16644999 load imb.: force 2.8% Step Time Lambda 16645000 332900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13769e+03 1.19753e+04 3.39103e+01 5.11860e+01 -8.93377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44420e+04 -1.50718e+04 -1.23653e+05 3.07914e+04 -9.28620e+04 Temperature Pressure (bar) Constr. rmsd 3.01574e+02 3.74600e+00 2.03918e-04 DD step 16649999 load imb.: force 3.8% Step Time Lambda 16650000 333000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11089e+03 1.18962e+04 9.60919e+00 7.42787e+01 -8.89816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42370e+04 -1.51841e+04 -1.23312e+05 3.04480e+04 -9.28637e+04 Temperature Pressure (bar) Constr. rmsd 2.98211e+02 -6.16637e+01 1.93767e-04 DD step 16654999 load imb.: force 2.8% Step Time Lambda 16655000 333100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17885e+03 1.20075e+04 2.60486e+01 3.84133e+01 -8.92663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.50242e+04 -1.23502e+05 3.00408e+04 -9.34611e+04 Temperature Pressure (bar) Constr. rmsd 2.94223e+02 -9.08211e+01 1.94388e-04 DD step 16659999 load imb.: force 4.8% Step Time Lambda 16660000 333200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12389e+03 1.21340e+04 1.06408e+01 4.96741e+01 -8.92112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44716e+04 -1.51708e+04 -1.23535e+05 3.05945e+04 -9.29408e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 7.29272e+01 2.06521e-04 DD step 16664999 load imb.: force 2.4% Step Time Lambda 16665000 333300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12727e+03 1.18048e+04 1.20822e+01 5.51056e+01 -8.91844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43607e+04 -1.48597e+04 -1.23406e+05 3.06979e+04 -9.27076e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 3.53069e+01 1.96994e-04 DD step 16669999 load imb.: force 2.9% Step Time Lambda 16670000 333400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89335e+03 1.18261e+04 1.81817e+01 6.03808e+01 -8.85832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45423e+04 -1.50123e+04 -1.23340e+05 3.05533e+04 -9.27865e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 1.17739e+02 1.97513e-04 DD step 16674999 load imb.: force 2.4% Step Time Lambda 16675000 333500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06446e+03 1.17488e+04 2.04691e+01 4.02311e+01 -8.93939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40743e+04 -1.50086e+04 -1.23603e+05 3.08434e+04 -9.27593e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 1.26770e+01 1.96858e-04 DD step 16679999 load imb.: force 1.3% Step Time Lambda 16680000 333600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02406e+03 1.19289e+04 2.77658e+01 5.87607e+01 -8.87327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38547e+04 -1.50411e+04 -1.22589e+05 3.07801e+04 -9.18089e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 1.19012e+02 1.98727e-04 DD step 16684999 load imb.: force 2.6% Step Time Lambda 16685000 333700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92769e+03 1.21467e+04 5.58794e+00 5.83794e+01 -8.87778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44181e+04 -1.51736e+04 -1.23231e+05 3.11448e+04 -9.20864e+04 Temperature Pressure (bar) Constr. rmsd 3.05035e+02 -1.37104e+02 2.09306e-04 DD step 16689999 load imb.: force 4.2% Step Time Lambda 16690000 333800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95137e+03 1.19550e+04 2.07421e+01 6.60063e+01 -8.94506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43907e+04 -1.50958e+04 -1.23944e+05 3.09674e+04 -9.29767e+04 Temperature Pressure (bar) Constr. rmsd 3.03298e+02 5.34326e+01 1.91774e-04 DD step 16694999 load imb.: force 2.4% Step Time Lambda 16695000 333900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12011e+03 1.16714e+04 2.29937e+01 6.23198e+01 -9.00022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34083e+04 -1.48493e+04 -1.23383e+05 3.12817e+04 -9.21013e+04 Temperature Pressure (bar) Constr. rmsd 3.06376e+02 -7.87402e+01 1.90120e-04 DD step 16699999 load imb.: force 1.6% Step Time Lambda 16700000 334000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94852e+03 1.16830e+04 1.52094e+01 6.52449e+01 -8.91279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37760e+04 -1.48372e+04 -1.23029e+05 3.03966e+04 -9.26326e+04 Temperature Pressure (bar) Constr. rmsd 2.97708e+02 1.01746e+01 2.00395e-04 DD step 16704999 load imb.: force 3.1% Step Time Lambda 16705000 334100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27658e+03 1.18595e+04 6.31157e+00 7.68455e+01 -8.94524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39224e+04 -1.50328e+04 -1.23188e+05 3.06039e+04 -9.25845e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 2.02031e+01 2.01300e-04 DD step 16709999 load imb.: force 2.4% Step Time Lambda 16710000 334200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13098e+03 1.20147e+04 7.62657e+00 7.15497e+01 -8.88668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41914e+04 -1.49329e+04 -1.22766e+05 3.04876e+04 -9.22786e+04 Temperature Pressure (bar) Constr. rmsd 2.98599e+02 -3.36757e+01 1.98467e-04 DD step 16714999 load imb.: force 3.0% Step Time Lambda 16715000 334300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86752e+03 1.18581e+04 1.85820e+01 4.80825e+01 -8.92634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39427e+04 -1.49131e+04 -1.23327e+05 3.05646e+04 -9.27623e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 1.28023e+02 1.86905e-04 DD step 16719999 load imb.: force 2.3% Step Time Lambda 16720000 334400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12470e+03 1.17582e+04 2.62527e+01 9.12784e+01 -8.95517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36889e+04 -1.50900e+04 -1.23330e+05 3.07690e+04 -9.25612e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 4.83789e+01 1.83960e-04 DD step 16724999 load imb.: force 2.5% Step Time Lambda 16725000 334500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10348e+03 1.19232e+04 2.10489e+01 5.66091e+01 -8.86976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.50703e+04 -1.22956e+05 3.06554e+04 -9.23005e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 8.21700e+01 2.04923e-04 DD step 16729999 load imb.: force 3.3% Step Time Lambda 16730000 334600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16231e+03 1.19474e+04 2.31759e+01 6.50891e+01 -8.94981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36647e+04 -1.51773e+04 -1.23142e+05 3.08644e+04 -9.22778e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 -7.90535e+01 1.96036e-04 DD step 16734999 load imb.: force 1.7% Step Time Lambda 16735000 334700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34606e+03 1.18420e+04 2.61788e+01 6.61976e+01 -8.95069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37529e+04 -1.50100e+04 -1.22989e+05 3.09174e+04 -9.20719e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 5.30402e-02 1.95202e-04 DD step 16739999 load imb.: force 2.5% Step Time Lambda 16740000 334800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14634e+03 1.18975e+04 2.95802e+01 5.53828e+01 -8.94160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.51008e+04 -1.23546e+05 3.04684e+04 -9.30777e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 -1.68204e+01 1.87532e-04 DD step 16744999 load imb.: force 3.2% Step Time Lambda 16745000 334900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19128e+03 1.17500e+04 1.73801e+01 7.50814e+01 -8.94264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39155e+04 -1.49762e+04 -1.23284e+05 3.11108e+04 -9.21736e+04 Temperature Pressure (bar) Constr. rmsd 3.04703e+02 -3.85626e+01 1.96333e-04 DD step 16749999 load imb.: force 1.2% Step Time Lambda 16750000 335000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05112e+03 1.18808e+04 3.43903e+01 7.60727e+01 -8.97546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38497e+04 -1.48664e+04 -1.23428e+05 3.05916e+04 -9.28368e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 3.32904e+01 1.87505e-04 DD step 16754999 load imb.: force 1.2% Step Time Lambda 16755000 335100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12042e+03 1.20473e+04 1.96008e+01 5.57554e+01 -8.92882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40981e+04 -1.51226e+04 -1.23266e+05 3.06897e+04 -9.25760e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 8.29761e-01 2.02587e-04 DD step 16759999 load imb.: force 2.4% Step Time Lambda 16760000 335200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07280e+03 1.18138e+04 1.90237e+01 5.12021e+01 -8.99232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33892e+04 -1.49170e+04 -1.23273e+05 3.05474e+04 -9.27251e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -6.19234e+00 1.95963e-04 DD step 16764999 load imb.: force 2.6% Step Time Lambda 16765000 335300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95358e+03 1.19620e+04 1.66732e+01 5.80475e+01 -8.91903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40268e+04 -1.49219e+04 -1.23149e+05 3.12223e+04 -9.19263e+04 Temperature Pressure (bar) Constr. rmsd 3.05795e+02 -6.92684e+01 2.12864e-04 DD step 16769999 load imb.: force 1.8% Step Time Lambda 16770000 335400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93671e+03 1.17447e+04 2.26729e+01 7.16092e+01 -8.91122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37824e+04 -1.48526e+04 -1.22971e+05 3.05497e+04 -9.24217e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 5.95393e+01 1.87895e-04 DD step 16774999 load imb.: force 1.5% Step Time Lambda 16775000 335500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94526e+03 1.18198e+04 2.82787e+01 6.75146e+01 -8.92539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38231e+04 -1.48614e+04 -1.23078e+05 3.09052e+04 -9.21724e+04 Temperature Pressure (bar) Constr. rmsd 3.02689e+02 4.39409e+01 2.01795e-04 DD step 16779999 load imb.: force 2.4% Step Time Lambda 16780000 335600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02105e+03 1.19855e+04 2.46871e+01 5.97793e+01 -8.95642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33365e+04 -1.49775e+04 -1.22787e+05 3.07687e+04 -9.20185e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 -4.79582e+00 2.04143e-04 DD step 16784999 load imb.: force 1.5% Step Time Lambda 16785000 335700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19378e+03 1.19005e+04 2.10857e+01 5.46520e+01 -9.00806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38704e+04 -1.50866e+04 -1.23868e+05 3.11008e+04 -9.27668e+04 Temperature Pressure (bar) Constr. rmsd 3.04605e+02 -9.49102e+01 1.99677e-04 Writing checkpoint, step 16786685 at Sat Mar 7 14:04:23 2015 DD step 16789999 load imb.: force 2.2% Step Time Lambda 16790000 335800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95736e+03 1.19974e+04 2.03801e+01 7.82787e+01 -8.96355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37876e+04 -1.48031e+04 -1.23173e+05 3.08720e+04 -9.23009e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 1.94627e+01 2.01489e-04 DD step 16794999 load imb.: force 2.9% Step Time Lambda 16795000 335900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75053e+03 1.18372e+04 1.52801e+01 4.78549e+01 -8.93030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39162e+04 -1.48151e+04 -1.23384e+05 3.10627e+04 -9.23208e+04 Temperature Pressure (bar) Constr. rmsd 3.04231e+02 -7.56722e+00 1.90613e-04 DD step 16799999 load imb.: force 1.5% Step Time Lambda 16800000 336000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96400e+03 1.16973e+04 1.40139e+01 5.44178e+01 -8.91006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40627e+04 -1.48687e+04 -1.23302e+05 3.08807e+04 -9.24216e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 3.09958e+01 1.94264e-04 DD step 16804999 load imb.: force 2.5% Step Time Lambda 16805000 336100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97770e+03 1.15806e+04 1.99612e+01 7.87441e+01 -8.89380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35896e+04 -1.50004e+04 -1.22871e+05 3.03561e+04 -9.25149e+04 Temperature Pressure (bar) Constr. rmsd 2.97311e+02 -3.88668e+01 2.05312e-04 DD step 16809999 load imb.: force 3.1% Step Time Lambda 16810000 336200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04630e+03 1.19276e+04 2.46292e+01 6.76381e+01 -8.93434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38870e+04 -1.50479e+04 -1.23212e+05 3.06237e+04 -9.25883e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 9.50494e+01 1.98180e-04 DD step 16814999 load imb.: force 2.8% Step Time Lambda 16815000 336300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99272e+03 1.17712e+04 2.18149e+01 7.65953e+01 -8.94260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36579e+04 -1.49497e+04 -1.23171e+05 3.01138e+04 -9.30575e+04 Temperature Pressure (bar) Constr. rmsd 2.94938e+02 8.82761e+01 1.84984e-04 DD step 16819999 load imb.: force 1.6% Step Time Lambda 16820000 336400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69539e+03 1.19007e+04 1.36747e+01 7.23325e+01 -8.90754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41465e+04 -1.48827e+04 -1.23423e+05 3.10156e+04 -9.24070e+04 Temperature Pressure (bar) Constr. rmsd 3.03770e+02 1.31033e+02 2.02894e-04 DD step 16824999 load imb.: force 1.7% Step Time Lambda 16825000 336500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97794e+03 1.20120e+04 1.73953e+01 6.32398e+01 -8.89869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43584e+04 -1.49481e+04 -1.23223e+05 3.01711e+04 -9.30518e+04 Temperature Pressure (bar) Constr. rmsd 2.95499e+02 8.27578e+01 2.11313e-04 DD step 16829999 load imb.: force 2.4% Step Time Lambda 16830000 336600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11952e+03 1.17443e+04 1.58610e+01 6.68600e+01 -8.91524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35959e+04 -1.50479e+04 -1.22850e+05 3.08384e+04 -9.20113e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 6.61377e+01 1.99396e-04 DD step 16834999 load imb.: force 1.5% Step Time Lambda 16835000 336700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08289e+03 1.20262e+04 1.06270e+01 5.17799e+01 -8.96000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36586e+04 -1.50596e+04 -1.23147e+05 3.05530e+04 -9.25937e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 -5.76865e+01 1.96284e-04 DD step 16839999 load imb.: force 2.2% Step Time Lambda 16840000 336800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98726e+03 1.19732e+04 1.03954e+01 5.86710e+01 -8.94626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37626e+04 -1.50768e+04 -1.23272e+05 3.03857e+04 -9.28868e+04 Temperature Pressure (bar) Constr. rmsd 2.97600e+02 -1.48293e+01 1.94686e-04 DD step 16844999 load imb.: force 1.3% Step Time Lambda 16845000 336900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16511e+03 1.18569e+04 1.63217e+01 5.13036e+01 -8.94840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35913e+04 -1.50443e+04 -1.23030e+05 3.04409e+04 -9.25891e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 2.07161e+00 1.96722e-04 DD step 16849999 load imb.: force 3.4% Step Time Lambda 16850000 337000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22406e+03 1.18504e+04 2.27594e+01 6.80130e+01 -8.93973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.50186e+04 -1.23696e+05 3.07980e+04 -9.28977e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 1.00190e+02 1.91200e-04 DD step 16854999 load imb.: force 1.4% Step Time Lambda 16855000 337100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25021e+03 1.18332e+04 1.73065e+01 5.16614e+01 -8.90016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39686e+04 -1.50023e+04 -1.22820e+05 3.07256e+04 -9.20945e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 8.40567e+01 1.95735e-04 DD step 16859999 load imb.: force 2.0% Step Time Lambda 16860000 337200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97114e+03 1.20593e+04 1.59348e+01 4.28394e+01 -8.96317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40097e+04 -1.49875e+04 -1.23540e+05 3.03802e+04 -9.31594e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 2.50676e+01 2.09169e-04 DD step 16864999 load imb.: force 2.3% Step Time Lambda 16865000 337300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04825e+03 1.19279e+04 2.28834e+01 5.91280e+01 -8.92945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42468e+04 -1.51270e+04 -1.23610e+05 3.07609e+04 -9.28492e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 -7.08422e+01 1.94939e-04 DD step 16869999 load imb.: force 1.8% Step Time Lambda 16870000 337400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99080e+03 1.20603e+04 1.27355e+01 6.83346e+01 -8.89706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41223e+04 -1.50973e+04 -1.23058e+05 3.06988e+04 -9.23592e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 2.16581e+01 2.07466e-04 DD step 16874999 load imb.: force 2.5% Step Time Lambda 16875000 337500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15390e+03 1.18410e+04 4.20359e+01 7.55836e+01 -8.95708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37191e+04 -1.49383e+04 -1.23116e+05 3.03130e+04 -9.28026e+04 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 2.14420e+01 1.91894e-04 DD step 16879999 load imb.: force 3.6% Step Time Lambda 16880000 337600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89756e+03 1.18544e+04 3.61859e+01 6.39443e+01 -8.91445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.49196e+04 -1.23139e+05 3.08507e+04 -9.22884e+04 Temperature Pressure (bar) Constr. rmsd 3.02155e+02 7.55725e+00 2.05715e-04 DD step 16884999 load imb.: force 1.0% Step Time Lambda 16885000 337700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06420e+03 1.20097e+04 2.90012e+01 7.81678e+01 -8.95795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41745e+04 -1.51425e+04 -1.23715e+05 3.04626e+04 -9.32527e+04 Temperature Pressure (bar) Constr. rmsd 2.98354e+02 -6.64009e+01 1.90306e-04 DD step 16889999 load imb.: force 2.2% Step Time Lambda 16890000 337800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13478e+03 1.18304e+04 2.13652e+01 5.55090e+01 -8.95040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41535e+04 -1.51055e+04 -1.23721e+05 3.03256e+04 -9.33954e+04 Temperature Pressure (bar) Constr. rmsd 2.97012e+02 6.41702e-01 1.94284e-04 DD step 16894999 load imb.: force 2.2% Step Time Lambda 16895000 337900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04137e+03 1.18251e+04 2.98253e+01 7.51086e+01 -8.88767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42633e+04 -1.50868e+04 -1.23255e+05 3.03406e+04 -9.29148e+04 Temperature Pressure (bar) Constr. rmsd 2.97159e+02 -3.10667e+01 1.88457e-04 DD step 16899999 load imb.: force 2.0% Step Time Lambda 16900000 338000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02736e+03 1.19301e+04 2.35195e+01 3.69777e+01 -8.90601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38517e+04 -1.51101e+04 -1.23004e+05 3.09583e+04 -9.20457e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 3.65203e+01 2.02165e-04 DD step 16904999 load imb.: force 2.1% Step Time Lambda 16905000 338100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91244e+03 1.18649e+04 1.38399e+01 3.90916e+01 -8.89852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37120e+04 -1.50220e+04 -1.22889e+05 3.10491e+04 -9.18398e+04 Temperature Pressure (bar) Constr. rmsd 3.04099e+02 -2.87385e+01 2.11248e-04 DD step 16909999 load imb.: force 3.1% Step Time Lambda 16910000 338200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98688e+03 1.18069e+04 1.88274e+01 6.22987e+01 -8.89500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39851e+04 -1.49045e+04 -1.22965e+05 3.05891e+04 -9.23756e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -8.54127e+01 1.99642e-04 DD step 16914999 load imb.: force 2.5% Step Time Lambda 16915000 338300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07405e+03 1.19534e+04 2.79141e+01 5.18120e+01 -8.93235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40006e+04 -1.49392e+04 -1.23156e+05 3.10421e+04 -9.21141e+04 Temperature Pressure (bar) Constr. rmsd 3.04029e+02 1.18993e+02 2.01368e-04 DD step 16919999 load imb.: force 3.6% Step Time Lambda 16920000 338400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22865e+03 1.19932e+04 3.60698e+01 8.37521e+01 -8.93421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38620e+04 -1.50604e+04 -1.22923e+05 3.06706e+04 -9.22522e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 -4.75560e+01 1.87560e-04 DD step 16924999 load imb.: force 2.9% Step Time Lambda 16925000 338500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06175e+03 1.18135e+04 2.24634e+01 6.58707e+01 -8.90678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40678e+04 -1.49761e+04 -1.23148e+05 3.09485e+04 -9.21996e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 5.57380e+01 2.01365e-04 DD step 16929999 load imb.: force 1.4% Step Time Lambda 16930000 338600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13549e+03 1.19530e+04 1.03878e+01 5.90197e+01 -8.90967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38146e+04 -1.51271e+04 -1.22881e+05 3.05273e+04 -9.23532e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -2.97061e+01 2.10717e-04 DD step 16934999 load imb.: force 3.0% Step Time Lambda 16935000 338700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15837e+03 1.19833e+04 2.22316e+01 5.19083e+01 -8.93377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40165e+04 -1.50252e+04 -1.23163e+05 3.07186e+04 -9.24448e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 4.39604e+01 1.89685e-04 DD step 16939999 load imb.: force 2.8% Step Time Lambda 16940000 338800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21841e+03 1.18717e+04 1.98641e+01 5.59123e+01 -8.90144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34524e+04 -1.49776e+04 -1.22279e+05 3.06876e+04 -9.15909e+04 Temperature Pressure (bar) Constr. rmsd 3.00558e+02 -7.18139e+01 1.90194e-04 DD step 16944999 load imb.: force 1.6% Step Time Lambda 16945000 338900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05955e+03 1.19040e+04 2.63352e+01 6.58695e+01 -8.89003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37093e+04 -1.49775e+04 -1.22531e+05 3.02873e+04 -9.22439e+04 Temperature Pressure (bar) Constr. rmsd 2.96637e+02 1.26439e+02 1.94335e-04 DD step 16949999 load imb.: force 2.2% Step Time Lambda 16950000 339000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10131e+03 1.19123e+04 3.59753e+01 5.81806e+01 -8.91084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43798e+04 -1.51582e+04 -1.23539e+05 3.06912e+04 -9.28475e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 -1.52658e+01 1.86707e-04 DD step 16954999 load imb.: force 2.1% Step Time Lambda 16955000 339100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00824e+03 1.19704e+04 2.11923e+01 7.12246e+01 -8.95454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35752e+04 -1.50510e+04 -1.23101e+05 3.04902e+04 -9.26103e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 -4.08952e+01 1.98040e-04 DD step 16959999 load imb.: force 2.7% Step Time Lambda 16960000 339200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04032e+03 1.15701e+04 1.59033e+01 6.92733e+01 -8.90048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32687e+04 -1.49519e+04 -1.22530e+05 3.08807e+04 -9.16491e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 -1.95770e+01 1.89245e-04 DD step 16964999 load imb.: force 1.9% Step Time Lambda 16965000 339300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03753e+03 1.16609e+04 2.76080e+01 6.30052e+01 -8.96716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38459e+04 -1.49702e+04 -1.23699e+05 3.05929e+04 -9.31057e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -5.22224e+01 1.96177e-04 DD step 16969999 load imb.: force 2.5% Step Time Lambda 16970000 339400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17929e+03 1.15703e+04 3.35818e+01 5.72214e+01 -8.93647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34872e+04 -1.49328e+04 -1.22944e+05 3.08622e+04 -9.20821e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 1.58262e+00 1.93457e-04 DD step 16974999 load imb.: force 2.3% Step Time Lambda 16975000 339500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22305e+03 1.19112e+04 1.99898e+01 4.00213e+01 -8.97207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41959e+04 -1.50800e+04 -1.23802e+05 3.06033e+04 -9.31991e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 3.12435e+01 1.95367e-04 DD step 16979999 load imb.: force 3.8% Step Time Lambda 16980000 339600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23323e+03 1.16400e+04 2.28239e+01 4.70398e+01 -8.94311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33563e+04 -1.50772e+04 -1.22922e+05 3.12647e+04 -9.16569e+04 Temperature Pressure (bar) Constr. rmsd 3.06210e+02 2.28557e+01 1.97998e-04 DD step 16984999 load imb.: force 3.2% Step Time Lambda 16985000 339700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09730e+03 1.18150e+04 3.09498e+01 6.78154e+01 -8.91658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38024e+04 -1.49902e+04 -1.22947e+05 3.08222e+04 -9.21251e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 -4.58371e+00 1.90244e-04 Writing checkpoint, step 16986495 at Sat Mar 7 14:19:23 2015 DD step 16989999 load imb.: force 1.8% Step Time Lambda 16990000 339800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96568e+03 1.17610e+04 1.17843e+01 5.74408e+01 -9.01494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31924e+04 -1.47648e+04 -1.23311e+05 3.09804e+04 -9.23303e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 -7.50036e+01 1.94033e-04 DD step 16994999 load imb.: force 2.7% Step Time Lambda 16995000 339900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95734e+03 1.17924e+04 3.29193e+01 4.71081e+01 -8.88988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34474e+04 -1.49250e+04 -1.22441e+05 3.04556e+04 -9.19858e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 9.69177e+00 1.98558e-04 DD step 16999999 load imb.: force 2.6% Step Time Lambda 17000000 340000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15237e+03 1.18511e+04 2.15016e+01 6.28013e+01 -8.94929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41848e+04 -1.51080e+04 -1.23698e+05 3.05163e+04 -9.31816e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 4.62906e+01 2.07155e-04 DD step 17004999 load imb.: force 4.1% Step Time Lambda 17005000 340100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11520e+03 1.18878e+04 1.83467e+01 5.70731e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37108e+04 -1.50531e+04 -1.23030e+05 3.05200e+04 -9.25105e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 1.29630e+01 2.06099e-04 DD step 17009999 load imb.: force 2.1% Step Time Lambda 17010000 340200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93322e+03 1.16010e+04 3.10913e+01 6.61490e+01 -8.85418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34858e+04 -1.49736e+04 -1.22370e+05 3.06758e+04 -9.16939e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 -2.17822e+01 1.91689e-04 DD step 17014999 load imb.: force 2.6% Step Time Lambda 17015000 340300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21678e+03 1.17912e+04 1.43297e+01 4.08856e+01 -8.88681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42502e+04 -1.49963e+04 -1.23051e+05 3.10591e+04 -9.19924e+04 Temperature Pressure (bar) Constr. rmsd 3.04196e+02 2.66103e+01 1.94932e-04 DD step 17019999 load imb.: force 1.7% Step Time Lambda 17020000 340400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27655e+03 1.19718e+04 2.55765e+01 6.19637e+01 -8.93409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43255e+04 -1.51527e+04 -1.23483e+05 3.01208e+04 -9.33626e+04 Temperature Pressure (bar) Constr. rmsd 2.95006e+02 1.96475e+01 1.97148e-04 DD step 17024999 load imb.: force 1.5% Step Time Lambda 17025000 340500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10769e+03 1.18483e+04 2.16253e+01 5.53998e+01 -8.91653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42720e+04 -1.50001e+04 -1.23404e+05 3.06489e+04 -9.27555e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 9.33798e+01 1.94753e-04 DD step 17029999 load imb.: force 3.1% Step Time Lambda 17030000 340600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14580e+03 1.18552e+04 6.38949e+00 6.40699e+01 -8.94618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.51344e+04 -1.23442e+05 3.06914e+04 -9.27502e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 1.63107e+00 1.88464e-04 DD step 17034999 load imb.: force 1.6% Step Time Lambda 17035000 340700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21148e+03 1.21289e+04 1.84321e+01 6.99294e+01 -8.89932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38433e+04 -1.51905e+04 -1.22598e+05 3.05883e+04 -9.20100e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 5.07169e+01 1.84849e-04 DD step 17039999 load imb.: force 2.0% Step Time Lambda 17040000 340800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06401e+03 1.18409e+04 1.05111e+01 6.78745e+01 -8.95099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43891e+04 -1.50443e+04 -1.23960e+05 3.06999e+04 -9.32601e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 3.00369e+01 1.88156e-04 DD step 17044999 load imb.: force 1.5% Step Time Lambda 17045000 340900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19294e+03 1.17897e+04 1.22736e+01 3.77730e+01 -8.91624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35438e+04 -1.49612e+04 -1.22635e+05 3.07626e+04 -9.18722e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 1.61154e+01 2.03357e-04 DD step 17049999 load imb.: force 2.5% Step Time Lambda 17050000 341000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19171e+03 1.18202e+04 1.63356e+01 3.35636e+01 -8.93562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41799e+04 -1.50066e+04 -1.23481e+05 3.09151e+04 -9.25658e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 -5.70686e+00 1.90759e-04 DD step 17054999 load imb.: force 2.5% Step Time Lambda 17055000 341100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09394e+03 1.17149e+04 1.77986e+01 4.33393e+01 -8.99423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35774e+04 -1.49110e+04 -1.23561e+05 3.04509e+04 -9.31099e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 6.64473e+01 2.00415e-04 DD step 17059999 load imb.: force 3.3% Step Time Lambda 17060000 341200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25697e+03 1.20026e+04 2.51082e+01 4.50114e+01 -8.98262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36853e+04 -1.51010e+04 -1.23283e+05 3.07579e+04 -9.25250e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 7.77549e+01 1.92035e-04 DD step 17064999 load imb.: force 1.8% Step Time Lambda 17065000 341300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99488e+03 1.20333e+04 2.87209e+01 7.16599e+01 -8.89989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41292e+04 -1.50438e+04 -1.23043e+05 3.06166e+04 -9.24266e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 3.11828e+01 1.91184e-04 DD step 17069999 load imb.: force 3.4% Step Time Lambda 17070000 341400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20253e+03 1.20958e+04 3.72864e+01 6.24650e+01 -8.92495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43817e+04 -1.51346e+04 -1.23368e+05 3.14715e+04 -9.18962e+04 Temperature Pressure (bar) Constr. rmsd 3.08235e+02 -4.74707e+01 2.13809e-04 DD step 17074999 load imb.: force 3.8% Step Time Lambda 17075000 341500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06353e+03 1.18807e+04 2.14126e+01 5.75849e+01 -8.96377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34273e+04 -1.49950e+04 -1.23037e+05 3.05180e+04 -9.25187e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 1.62039e+01 1.81851e-04 DD step 17079999 load imb.: force 2.8% Step Time Lambda 17080000 341600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12943e+03 1.20751e+04 1.21185e+01 4.92910e+01 -8.88288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40862e+04 -1.52213e+04 -1.22870e+05 3.07879e+04 -9.20824e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 -6.80320e+01 1.99616e-04 DD step 17084999 load imb.: force 2.3% Step Time Lambda 17085000 341700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90221e+03 1.18798e+04 1.95673e+01 5.08356e+01 -8.89856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41807e+04 -1.50813e+04 -1.23395e+05 3.06287e+04 -9.27667e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 1.14995e+01 1.95025e-04 DD step 17089999 load imb.: force 2.4% Step Time Lambda 17090000 341800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13762e+03 1.19092e+04 1.14111e+01 6.12044e+01 -8.89637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.50125e+04 -1.23313e+05 3.09546e+04 -9.23584e+04 Temperature Pressure (bar) Constr. rmsd 3.03172e+02 8.83457e+01 1.97576e-04 DD step 17094999 load imb.: force 3.3% Step Time Lambda 17095000 341900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18813e+03 1.17515e+04 2.30043e+01 6.46562e+01 -8.93001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32961e+04 -1.49773e+04 -1.22546e+05 3.08865e+04 -9.16598e+04 Temperature Pressure (bar) Constr. rmsd 3.02505e+02 -2.89825e+01 1.98533e-04 DD step 17099999 load imb.: force 3.6% Step Time Lambda 17100000 342000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80691e+03 1.18252e+04 1.06141e+01 8.32899e+01 -8.89254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42302e+04 -1.50460e+04 -1.23476e+05 3.00855e+04 -9.33900e+04 Temperature Pressure (bar) Constr. rmsd 2.94661e+02 -6.81611e+01 1.97507e-04 DD step 17104999 load imb.: force 3.8% Step Time Lambda 17105000 342100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17340e+03 1.20427e+04 2.67211e+01 6.92335e+01 -8.94387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43947e+04 -1.52584e+04 -1.23780e+05 3.04254e+04 -9.33545e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 -1.09978e+02 2.02302e-04 DD step 17109999 load imb.: force 2.6% Step Time Lambda 17110000 342200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18677e+03 1.20098e+04 2.29535e+01 6.63831e+01 -8.91759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38659e+04 -1.51828e+04 -1.22939e+05 3.04722e+04 -9.24665e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 -1.69692e+01 1.93082e-04 DD step 17114999 load imb.: force 2.6% Step Time Lambda 17115000 342300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10027e+03 1.19398e+04 2.81409e+01 6.39354e+01 -8.94408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33860e+04 -1.50053e+04 -1.22700e+05 3.01785e+04 -9.25215e+04 Temperature Pressure (bar) Constr. rmsd 2.95571e+02 -7.32273e+01 1.91703e-04 DD step 17119999 load imb.: force 3.3% Step Time Lambda 17120000 342400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23374e+03 1.17870e+04 1.20011e+01 6.44009e+01 -8.93701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35517e+04 -1.50004e+04 -1.22825e+05 3.08115e+04 -9.20135e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 -1.59162e+01 2.16875e-04 DD step 17124999 load imb.: force 2.6% Step Time Lambda 17125000 342500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15526e+03 1.20420e+04 1.89574e+01 4.77211e+01 -8.97672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37629e+04 -1.51249e+04 -1.23391e+05 3.14118e+04 -9.19793e+04 Temperature Pressure (bar) Constr. rmsd 3.07651e+02 4.62100e+01 2.01668e-04 DD step 17129999 load imb.: force 2.7% Step Time Lambda 17130000 342600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05018e+03 1.18322e+04 2.24344e+01 6.79341e+01 -8.93256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40127e+04 -1.50201e+04 -1.23386e+05 3.10407e+04 -9.23449e+04 Temperature Pressure (bar) Constr. rmsd 3.04016e+02 8.47889e+01 2.00898e-04 DD step 17134999 load imb.: force 2.9% Step Time Lambda 17135000 342700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15056e+03 1.20175e+04 2.40159e+01 5.20211e+01 -8.95975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37108e+04 -1.49949e+04 -1.23059e+05 3.07088e+04 -9.23502e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 -9.50809e+01 1.92846e-04 DD step 17139999 load imb.: force 1.4% Step Time Lambda 17140000 342800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06581e+03 1.20459e+04 1.78488e+01 6.81064e+01 -8.91030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39068e+04 -1.50596e+04 -1.22872e+05 3.06143e+04 -9.22573e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 -1.01291e+01 1.88590e-04 DD step 17144999 load imb.: force 1.8% Step Time Lambda 17145000 342900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99181e+03 1.18164e+04 2.04862e+01 6.26563e+01 -8.94209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39532e+04 -1.49020e+04 -1.23385e+05 3.04808e+04 -9.29040e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 5.89290e+01 2.04558e-04 DD step 17149999 load imb.: force 2.7% Step Time Lambda 17150000 343000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02463e+03 1.20523e+04 7.75786e+00 4.29014e+01 -8.94302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41904e+04 -1.50968e+04 -1.23590e+05 3.07934e+04 -9.27965e+04 Temperature Pressure (bar) Constr. rmsd 3.01594e+02 -5.13302e+01 2.04596e-04 DD step 17154999 load imb.: force 4.9% Step Time Lambda 17155000 343100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99716e+03 1.19392e+04 2.02538e+01 5.00755e+01 -8.95755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40219e+04 -1.49849e+04 -1.23576e+05 3.07472e+04 -9.28284e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 2.32455e+01 1.84959e-04 DD step 17159999 load imb.: force 1.0% Step Time Lambda 17160000 343200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02721e+03 1.17839e+04 2.50363e+01 6.83438e+01 -8.92717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35480e+04 -1.49199e+04 -1.22835e+05 3.03879e+04 -9.24472e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 6.60839e+00 1.90573e-04 DD step 17164999 load imb.: force 6.7% Step Time Lambda 17165000 343300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11132e+03 1.18166e+04 3.48695e+01 7.22213e+01 -8.89015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38380e+04 -1.49658e+04 -1.22670e+05 3.03027e+04 -9.23676e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 -1.80061e+01 1.92735e-04 DD step 17169999 load imb.: force 2.6% Step Time Lambda 17170000 343400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17463e+03 1.17810e+04 1.60766e+01 6.61129e+01 -8.89649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34460e+04 -1.49278e+04 -1.22301e+05 3.04240e+04 -9.18769e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 -1.08093e+01 1.97338e-04 DD step 17174999 load imb.: force 3.5% Step Time Lambda 17175000 343500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12762e+03 1.20004e+04 1.63178e+01 6.66283e+01 -8.94088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43204e+04 -1.50481e+04 -1.23566e+05 3.05208e+04 -9.30456e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 -2.14185e+01 1.99209e-04 DD step 17179999 load imb.: force 3.6% Step Time Lambda 17180000 343600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07536e+03 1.18655e+04 1.56183e+01 6.91016e+01 -8.98489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43652e+04 -1.51237e+04 -1.24312e+05 3.07471e+04 -9.35651e+04 Temperature Pressure (bar) Constr. rmsd 3.01141e+02 2.38970e+00 1.95797e-04 DD step 17184999 load imb.: force 3.0% Step Time Lambda 17185000 343700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97979e+03 1.19494e+04 1.39776e+01 7.20750e+01 -8.96794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38621e+04 -1.48929e+04 -1.23419e+05 3.02442e+04 -9.31748e+04 Temperature Pressure (bar) Constr. rmsd 2.96215e+02 -6.91497e+01 1.85827e-04 Writing checkpoint, step 17185940 at Sat Mar 7 14:34:23 2015 DD step 17189999 load imb.: force 2.2% Step Time Lambda 17190000 343800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03606e+03 1.20435e+04 1.91279e+01 5.76443e+01 -8.92296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.50899e+04 -1.23630e+05 3.06747e+04 -9.29550e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 1.56575e+02 2.04574e-04 DD step 17194999 load imb.: force 3.5% Step Time Lambda 17195000 343900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08222e+03 1.20035e+04 1.02265e+01 5.95215e+01 -8.93709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.51212e+04 -1.23542e+05 3.04050e+04 -9.31367e+04 Temperature Pressure (bar) Constr. rmsd 2.97790e+02 5.13293e+01 1.94677e-04 DD step 17199999 load imb.: force 3.1% Step Time Lambda 17200000 344000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92076e+03 1.15061e+04 1.82098e+01 5.23666e+01 -8.94068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31938e+04 -1.48383e+04 -1.22941e+05 3.04698e+04 -9.24717e+04 Temperature Pressure (bar) Constr. rmsd 2.98424e+02 -3.91973e+01 1.89343e-04 DD step 17204999 load imb.: force 3.2% Step Time Lambda 17205000 344100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94147e+03 1.18805e+04 8.92225e+00 4.19312e+01 -8.90527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40162e+04 -1.50589e+04 -1.23255e+05 3.07369e+04 -9.25180e+04 Temperature Pressure (bar) Constr. rmsd 3.01040e+02 -3.04837e+01 1.96386e-04 DD step 17209999 load imb.: force 2.3% Step Time Lambda 17210000 344200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10775e+03 1.20505e+04 1.86648e+01 5.10746e+01 -8.92618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43167e+04 -1.51058e+04 -1.23456e+05 3.07759e+04 -9.26804e+04 Temperature Pressure (bar) Constr. rmsd 3.01423e+02 4.93298e+01 1.95168e-04 DD step 17214999 load imb.: force 3.0% Step Time Lambda 17215000 344300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04698e+03 1.18100e+04 1.24030e+01 7.06778e+01 -8.89769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43064e+04 -1.50003e+04 -1.23344e+05 3.06352e+04 -9.27083e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 3.61183e+01 1.97039e-04 DD step 17219999 load imb.: force 1.5% Step Time Lambda 17220000 344400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01037e+03 1.18979e+04 1.72016e+01 7.77141e+01 -8.90877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37484e+04 -1.50151e+04 -1.22848e+05 3.05461e+04 -9.23020e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 -3.24134e+01 1.95262e-04 DD step 17224999 load imb.: force 3.1% Step Time Lambda 17225000 344500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03187e+03 1.20907e+04 1.33582e+01 5.56681e+01 -8.94179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42429e+04 -1.50689e+04 -1.23538e+05 3.06389e+04 -9.28991e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 5.45829e+01 1.95400e-04 DD step 17229999 load imb.: force 1.6% Step Time Lambda 17230000 344600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21148e+03 1.17814e+04 1.12629e+01 5.59248e+01 -8.91242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40367e+04 -1.50169e+04 -1.23118e+05 3.08377e+04 -9.22801e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 6.23571e+01 1.92996e-04 DD step 17234999 load imb.: force 3.8% Step Time Lambda 17235000 344700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99552e+03 1.18744e+04 2.63301e+01 7.07706e+01 -8.96147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39418e+04 -1.50332e+04 -1.23623e+05 3.06545e+04 -9.29681e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 5.58839e+01 1.92867e-04 DD step 17239999 load imb.: force 4.3% Step Time Lambda 17240000 344800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96312e+03 1.19565e+04 2.13046e+01 5.14996e+01 -8.97280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44669e+04 -1.50629e+04 -1.24265e+05 3.06521e+04 -9.36133e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 1.57215e+02 1.88389e-04 DD step 17244999 load imb.: force 4.5% Step Time Lambda 17245000 344900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96005e+03 1.18108e+04 1.98720e+01 4.71391e+01 -8.89203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41432e+04 -1.49590e+04 -1.23185e+05 3.04001e+04 -9.27846e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 5.02425e+01 1.90273e-04 DD step 17249999 load imb.: force 2.0% Step Time Lambda 17250000 345000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06761e+03 1.16500e+04 1.43117e+01 5.01338e+01 -8.92548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35167e+04 -1.48521e+04 -1.22842e+05 3.09635e+04 -9.18780e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 2.13158e+01 1.92884e-04 DD step 17254999 load imb.: force 2.5% Step Time Lambda 17255000 345100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98166e+03 1.21167e+04 1.88885e+01 6.29453e+01 -8.96648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40820e+04 -1.52333e+04 -1.23800e+05 3.05704e+04 -9.32296e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 1.98359e+01 1.93191e-04 DD step 17259999 load imb.: force 3.2% Step Time Lambda 17260000 345200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14646e+03 1.17237e+04 1.68395e+01 4.98789e+01 -8.96561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35361e+04 -1.49665e+04 -1.23222e+05 3.08622e+04 -9.23596e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 5.48778e+00 2.06753e-04 DD step 17264999 load imb.: force 3.5% Step Time Lambda 17265000 345300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04419e+03 1.19060e+04 1.56374e+01 6.64148e+01 -8.92023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45316e+04 -1.49304e+04 -1.23632e+05 3.08414e+04 -9.27908e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 5.73736e+01 1.96012e-04 DD step 17269999 load imb.: force 1.8% Step Time Lambda 17270000 345400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10812e+03 1.18490e+04 1.44151e+01 7.10229e+01 -9.00745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36411e+04 -1.50155e+04 -1.23688e+05 2.99658e+04 -9.37226e+04 Temperature Pressure (bar) Constr. rmsd 2.93489e+02 -1.12103e+02 1.97106e-04 DD step 17274999 load imb.: force 3.1% Step Time Lambda 17275000 345500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10525e+03 1.18398e+04 1.83682e+01 6.99444e+01 -8.94882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36135e+04 -1.50208e+04 -1.23089e+05 3.10255e+04 -9.20637e+04 Temperature Pressure (bar) Constr. rmsd 3.03867e+02 8.95371e+01 2.05038e-04 DD step 17279999 load imb.: force 3.2% Step Time Lambda 17280000 345600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01928e+03 1.18492e+04 1.42485e+01 7.56610e+01 -8.94408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38694e+04 -1.49050e+04 -1.23257e+05 3.09304e+04 -9.23264e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 1.16263e+02 1.97644e-04 DD step 17284999 load imb.: force 2.0% Step Time Lambda 17285000 345700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01431e+03 1.16673e+04 1.72831e+01 5.29602e+01 -8.91725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40438e+04 -1.48822e+04 -1.23347e+05 3.08668e+04 -9.24799e+04 Temperature Pressure (bar) Constr. rmsd 3.02313e+02 8.35710e+01 1.93852e-04 DD step 17289999 load imb.: force 2.6% Step Time Lambda 17290000 345800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11749e+03 1.20602e+04 2.77725e+01 5.56225e+01 -8.90480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45049e+04 -1.53196e+04 -1.23611e+05 3.02505e+04 -9.33610e+04 Temperature Pressure (bar) Constr. rmsd 2.96277e+02 1.27652e+00 1.94853e-04 DD step 17294999 load imb.: force 1.0% Step Time Lambda 17295000 345900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87864e+03 1.18005e+04 2.13313e+01 5.05215e+01 -8.88786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40914e+04 -1.48453e+04 -1.23064e+05 3.04743e+04 -9.25900e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 -1.08479e+01 1.91956e-04 DD step 17299999 load imb.: force 2.8% Step Time Lambda 17300000 346000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22037e+03 1.16087e+04 8.51659e+00 7.07128e+01 -8.95188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39974e+04 -1.50151e+04 -1.23623e+05 3.07107e+04 -9.29123e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 2.83855e+00 2.04814e-04 DD step 17304999 load imb.: force 2.5% Step Time Lambda 17305000 346100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09292e+03 1.17970e+04 2.13231e+01 8.40835e+01 -8.96189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34005e+04 -1.50242e+04 -1.23048e+05 3.06631e+04 -9.23852e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 -4.58336e+01 1.99806e-04 DD step 17309999 load imb.: force 1.7% Step Time Lambda 17310000 346200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11624e+03 1.16917e+04 2.10689e+01 6.12722e+01 -8.97028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30556e+04 -1.48746e+04 -1.22743e+05 3.04387e+04 -9.23040e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 9.71412e+00 2.01113e-04 DD step 17314999 load imb.: force 2.7% Step Time Lambda 17315000 346300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92594e+03 1.17900e+04 1.00467e+01 4.88097e+01 -8.93392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36922e+04 -1.48614e+04 -1.23118e+05 3.05847e+04 -9.25332e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -5.26448e+01 1.94311e-04 DD step 17319999 load imb.: force 1.4% Step Time Lambda 17320000 346400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82423e+03 1.18629e+04 1.74635e+01 6.49976e+01 -8.89610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35886e+04 -1.48736e+04 -1.22654e+05 3.03291e+04 -9.23244e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 -9.65455e+01 1.88991e-04 DD step 17324999 load imb.: force 2.3% Step Time Lambda 17325000 346500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28227e+03 1.19708e+04 1.86190e+01 6.11183e+01 -8.96591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40727e+04 -1.50177e+04 -1.23417e+05 3.03355e+04 -9.30812e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 3.20908e+01 1.91607e-04 DD step 17329999 load imb.: force 2.9% Step Time Lambda 17330000 346600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87818e+03 1.17290e+04 1.57929e+01 6.63112e+01 -8.88491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39153e+04 -1.48732e+04 -1.22948e+05 3.09341e+04 -9.20143e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 6.76789e+01 1.88787e-04 DD step 17334999 load imb.: force 2.0% Step Time Lambda 17335000 346700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89560e+03 1.18832e+04 2.95801e+01 5.46414e+01 -8.97832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32626e+04 -1.48633e+04 -1.23046e+05 3.02457e+04 -9.28003e+04 Temperature Pressure (bar) Constr. rmsd 2.96230e+02 -7.04780e+00 1.85045e-04 DD step 17339999 load imb.: force 2.3% Step Time Lambda 17340000 346800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17636e+03 1.19364e+04 2.00842e+01 6.40803e+01 -8.89519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38571e+04 -1.50771e+04 -1.22689e+05 3.07646e+04 -9.19246e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 2.79697e+01 2.18718e-04 DD step 17344999 load imb.: force 1.2% Step Time Lambda 17345000 346900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96108e+03 1.18177e+04 1.41301e+01 6.63943e+01 -8.98241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43874e+04 -1.49241e+04 -1.24276e+05 3.04708e+04 -9.38054e+04 Temperature Pressure (bar) Constr. rmsd 2.98435e+02 1.33037e+02 1.84168e-04 DD step 17349999 load imb.: force 2.1% Step Time Lambda 17350000 347000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27112e+03 1.18455e+04 1.54082e+01 7.27231e+01 -8.96511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40375e+04 -1.49862e+04 -1.23470e+05 3.08335e+04 -9.26366e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 -9.67109e+01 1.83570e-04 DD step 17354999 load imb.: force 3.3% Step Time Lambda 17355000 347100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94607e+03 1.18652e+04 2.00663e+01 6.11535e+01 -8.91122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40525e+04 -1.49927e+04 -1.23265e+05 3.02934e+04 -9.29714e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 4.42170e+01 1.82853e-04 DD step 17359999 load imb.: force 2.8% Step Time Lambda 17360000 347200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04382e+03 1.18272e+04 1.72236e+01 5.09335e+01 -8.88467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41051e+04 -1.49479e+04 -1.22961e+05 3.05930e+04 -9.23675e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -1.30289e+01 1.95678e-04 DD step 17364999 load imb.: force 4.4% Step Time Lambda 17365000 347300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01730e+03 1.19721e+04 1.95398e+01 5.50221e+01 -8.91849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38321e+04 -1.49098e+04 -1.22863e+05 3.06043e+04 -9.22585e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 5.33763e+01 2.11586e-04 DD step 17369999 load imb.: force 5.8% Step Time Lambda 17370000 347400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15641e+03 1.19992e+04 5.41475e+00 6.69250e+01 -8.96647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44158e+04 -1.51363e+04 -1.23989e+05 3.05741e+04 -9.34147e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 3.51968e+01 1.92125e-04 DD step 17374999 load imb.: force 1.2% Step Time Lambda 17375000 347500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05236e+03 1.18745e+04 1.34113e+01 5.86899e+01 -8.97917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35731e+04 -1.48536e+04 -1.23220e+05 3.05469e+04 -9.26726e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 -1.75628e+01 2.04358e-04 DD step 17379999 load imb.: force 2.2% Step Time Lambda 17380000 347600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05444e+03 1.17185e+04 1.68540e+01 7.54602e+01 -8.94167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36120e+04 -1.49454e+04 -1.23109e+05 3.07990e+04 -9.23098e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 4.32954e+01 1.97548e-04 DD step 17384999 load imb.: force 2.0% Step Time Lambda 17385000 347700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90995e+03 1.19075e+04 1.55251e+01 6.60946e+01 -8.96160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39432e+04 -1.48996e+04 -1.23560e+05 3.03948e+04 -9.31650e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 -3.18486e+01 1.93019e-04 Writing checkpoint, step 17385520 at Sat Mar 7 14:49:23 2015 DD step 17389999 load imb.: force 2.5% Step Time Lambda 17390000 347800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90363e+03 1.19589e+04 2.43616e+01 6.24475e+01 -8.94205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42743e+04 -1.49533e+04 -1.23699e+05 3.04239e+04 -9.32749e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -2.38693e+01 1.98261e-04 DD step 17394999 load imb.: force 3.4% Step Time Lambda 17395000 347900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15481e+03 1.20183e+04 1.36035e+01 6.52690e+01 -8.90651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39932e+04 -1.51068e+04 -1.22913e+05 3.10553e+04 -9.18578e+04 Temperature Pressure (bar) Constr. rmsd 3.04159e+02 -5.16850e+01 2.04266e-04 DD step 17399999 load imb.: force 1.7% Step Time Lambda 17400000 348000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13310e+03 1.20220e+04 2.99992e+01 6.45709e+01 -8.93440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.51004e+04 -1.23183e+05 3.07955e+04 -9.23874e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 -1.04852e+02 1.96246e-04 DD step 17404999 load imb.: force 2.0% Step Time Lambda 17405000 348100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85258e+03 1.19742e+04 2.86477e+01 5.11139e+01 -8.93182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46560e+04 -1.51876e+04 -1.24255e+05 3.08405e+04 -9.34148e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 2.03309e+01 1.92767e-04 DD step 17409999 load imb.: force 3.7% Step Time Lambda 17410000 348200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15504e+03 1.17320e+04 2.90521e+01 5.34554e+01 -8.95717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34179e+04 -1.50139e+04 -1.23034e+05 3.06750e+04 -9.23589e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 1.93760e+01 2.07638e-04 DD step 17414999 load imb.: force 3.3% Step Time Lambda 17415000 348300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29644e+03 1.17549e+04 2.19750e+01 7.21187e+01 -9.01362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38242e+04 -1.50543e+04 -1.23869e+05 3.06965e+04 -9.31728e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -6.50641e+00 1.90330e-04 DD step 17419999 load imb.: force 3.5% Step Time Lambda 17420000 348400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98397e+03 1.18626e+04 3.77846e+01 5.47279e+01 -8.90815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38293e+04 -1.49565e+04 -1.22928e+05 3.10039e+04 -9.19243e+04 Temperature Pressure (bar) Constr. rmsd 3.03656e+02 -2.82228e-01 2.02373e-04 DD step 17424999 load imb.: force 1.4% Step Time Lambda 17425000 348500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90448e+03 1.20018e+04 2.19862e+01 5.11314e+01 -8.97897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37806e+04 -1.51185e+04 -1.23709e+05 3.06001e+04 -9.31093e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 8.04257e+00 1.96832e-04 DD step 17429999 load imb.: force 1.4% Step Time Lambda 17430000 348600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20276e+03 1.18277e+04 4.39504e+01 5.70477e+01 -8.90688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37184e+04 -1.50974e+04 -1.22753e+05 3.10811e+04 -9.16719e+04 Temperature Pressure (bar) Constr. rmsd 3.04412e+02 -2.07452e+01 2.09499e-04 DD step 17434999 load imb.: force 1.2% Step Time Lambda 17435000 348700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02653e+03 1.18432e+04 1.09221e+01 5.60082e+01 -8.90428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39343e+04 -1.50068e+04 -1.23047e+05 3.07785e+04 -9.22688e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 -2.36874e+01 1.94529e-04 DD step 17439999 load imb.: force 3.1% Step Time Lambda 17440000 348800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06348e+03 1.17613e+04 2.47504e+01 5.51001e+01 -8.91694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39638e+04 -1.50506e+04 -1.23279e+05 3.08027e+04 -9.24765e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 1.37814e+01 2.04135e-04 DD step 17444999 load imb.: force 2.0% Step Time Lambda 17445000 348900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96524e+03 1.19255e+04 1.20849e+01 5.67418e+01 -8.94505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36446e+04 -1.50868e+04 -1.23222e+05 3.08825e+04 -9.23400e+04 Temperature Pressure (bar) Constr. rmsd 3.02466e+02 -1.89650e+01 2.01473e-04 DD step 17449999 load imb.: force 1.7% Step Time Lambda 17450000 349000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77844e+03 1.17774e+04 8.48667e+00 4.84060e+01 -8.90875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37971e+04 -1.49531e+04 -1.23225e+05 3.06027e+04 -9.26223e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 1.38075e+01 2.01647e-04 DD step 17454999 load imb.: force 3.2% Step Time Lambda 17455000 349100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25942e+03 1.17755e+04 9.43462e+00 5.55788e+01 -8.91032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41267e+04 -1.50602e+04 -1.23190e+05 3.05375e+04 -9.26527e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 4.61388e+01 1.96978e-04 DD step 17459999 load imb.: force 2.0% Step Time Lambda 17460000 349200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04862e+03 1.19522e+04 1.78918e+01 5.67837e+01 -8.92559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41298e+04 -1.51726e+04 -1.23483e+05 3.03983e+04 -9.30845e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 -3.08452e+01 1.89810e-04 DD step 17464999 load imb.: force 1.9% Step Time Lambda 17465000 349300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01761e+03 1.21831e+04 1.35171e+01 4.35768e+01 -8.91293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.52261e+04 -1.23806e+05 3.07224e+04 -9.30840e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 9.92511e+00 2.02314e-04 DD step 17469999 load imb.: force 3.2% Step Time Lambda 17470000 349400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77703e+03 1.18364e+04 2.22963e+01 5.71905e+01 -8.92760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39455e+04 -1.49402e+04 -1.23469e+05 3.03805e+04 -9.30884e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 -4.92111e+01 1.96433e-04 DD step 17474999 load imb.: force 3.6% Step Time Lambda 17475000 349500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05510e+03 1.20172e+04 2.63223e+01 2.97324e+01 -8.94928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46594e+04 -1.50410e+04 -1.24065e+05 3.05115e+04 -9.35534e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 -2.92109e+00 2.01517e-04 DD step 17479999 load imb.: force 1.5% Step Time Lambda 17480000 349600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95732e+03 1.19990e+04 1.67662e+01 4.95781e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41474e+04 -1.50887e+04 -1.23500e+05 3.03544e+04 -9.31459e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 7.23306e+01 2.05124e-04 DD step 17484999 load imb.: force 1.7% Step Time Lambda 17485000 349700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13128e+03 1.18190e+04 2.64358e+01 5.96132e+01 -8.92420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38079e+04 -1.49674e+04 -1.22981e+05 3.08946e+04 -9.20864e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 2.99023e+01 1.98415e-04 DD step 17489999 load imb.: force 3.2% Step Time Lambda 17490000 349800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07781e+03 1.18647e+04 2.22624e+01 6.31186e+01 -8.95167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35171e+04 -1.50354e+04 -1.23041e+05 3.08113e+04 -9.22300e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 -1.68848e+00 2.02460e-04 DD step 17494999 load imb.: force 3.4% Step Time Lambda 17495000 349900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30541e+03 1.17756e+04 1.41854e+01 7.84548e+01 -8.98330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41320e+04 -1.50729e+04 -1.23864e+05 3.06014e+04 -9.32629e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 -3.29271e+01 2.06449e-04 DD step 17499999 load imb.: force 2.0% Step Time Lambda 17500000 350000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08067e+03 1.19370e+04 1.48947e+01 8.77389e+01 -8.89621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43105e+04 -1.51087e+04 -1.23261e+05 3.10231e+04 -9.22379e+04 Temperature Pressure (bar) Constr. rmsd 3.03843e+02 1.09609e+02 1.89340e-04 DD step 17504999 load imb.: force 1.7% Step Time Lambda 17505000 350100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16230e+03 1.19036e+04 3.50119e+01 6.74659e+01 -8.91005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43037e+04 -1.50739e+04 -1.23310e+05 3.02943e+04 -9.30153e+04 Temperature Pressure (bar) Constr. rmsd 2.96706e+02 5.64016e+00 1.95712e-04 DD step 17509999 load imb.: force 1.0% Step Time Lambda 17510000 350200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03656e+03 1.20539e+04 3.58847e+01 4.78618e+01 -8.87705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48139e+04 -1.51258e+04 -1.23536e+05 3.04218e+04 -9.31142e+04 Temperature Pressure (bar) Constr. rmsd 2.97954e+02 3.90788e+01 1.95702e-04 DD step 17514999 load imb.: force 1.3% Step Time Lambda 17515000 350300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97714e+03 1.19030e+04 2.86988e+01 5.91380e+01 -8.92339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41313e+04 -1.51100e+04 -1.23507e+05 3.06365e+04 -9.28708e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 -1.42626e+01 1.99807e-04 DD step 17519999 load imb.: force 2.6% Step Time Lambda 17520000 350400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02929e+03 1.19473e+04 1.16846e+01 7.57618e+01 -8.88997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36639e+04 -1.50710e+04 -1.22571e+05 3.08778e+04 -9.16928e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 4.39852e+01 1.99488e-04 DD step 17524999 load imb.: force 2.4% Step Time Lambda 17525000 350500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08098e+03 1.20157e+04 3.54606e+01 5.83971e+01 -8.96025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41253e+04 -1.51039e+04 -1.23641e+05 3.06331e+04 -9.30080e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 3.68939e+01 1.95048e-04 DD step 17529999 load imb.: force 1.7% Step Time Lambda 17530000 350600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84528e+03 1.19242e+04 1.79365e+01 5.00698e+01 -8.95017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36719e+04 -1.49582e+04 -1.23294e+05 3.03994e+04 -9.28950e+04 Temperature Pressure (bar) Constr. rmsd 2.97735e+02 -3.11005e+01 1.89904e-04 DD step 17534999 load imb.: force 2.4% Step Time Lambda 17535000 350700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22635e+03 1.18608e+04 1.10601e+01 5.88886e+01 -8.97304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.50600e+04 -1.23822e+05 3.06494e+04 -9.31730e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 -4.69412e+01 2.00850e-04 DD step 17539999 load imb.: force 1.9% Step Time Lambda 17540000 350800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02886e+03 1.18157e+04 1.85667e+01 5.15899e+01 -8.91538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36974e+04 -1.49958e+04 -1.22932e+05 3.09121e+04 -9.20203e+04 Temperature Pressure (bar) Constr. rmsd 3.02756e+02 3.11330e+01 2.00985e-04 DD step 17544999 load imb.: force 5.0% Step Time Lambda 17545000 350900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02090e+03 1.18006e+04 2.47343e+01 5.50670e+01 -8.88353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35980e+04 -1.50426e+04 -1.22575e+05 3.09318e+04 -9.16428e+04 Temperature Pressure (bar) Constr. rmsd 3.02949e+02 4.96588e+01 1.90937e-04 DD step 17549999 load imb.: force 2.1% Step Time Lambda 17550000 351000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.17681e+04 8.21606e+00 9.54818e+01 -8.91449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39580e+04 -1.49450e+04 -1.23154e+05 3.05118e+04 -9.26425e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 3.35320e+01 1.98378e-04 DD step 17554999 load imb.: force 1.8% Step Time Lambda 17555000 351100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04412e+03 1.20746e+04 1.74092e+01 5.72948e+01 -8.92782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42097e+04 -1.51199e+04 -1.23414e+05 3.05944e+04 -9.28200e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 8.10835e+01 1.90511e-04 DD step 17559999 load imb.: force 2.1% Step Time Lambda 17560000 351200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16294e+03 1.19595e+04 1.59119e+01 6.11003e+01 -8.95982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35669e+04 -1.51280e+04 -1.23094e+05 3.06663e+04 -9.24274e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -2.22309e+01 1.92764e-04 DD step 17564999 load imb.: force 1.9% Step Time Lambda 17565000 351300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01834e+03 1.17896e+04 1.64069e+01 7.03182e+01 -8.97675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35959e+04 -1.49435e+04 -1.23412e+05 3.02485e+04 -9.31638e+04 Temperature Pressure (bar) Constr. rmsd 2.96257e+02 -6.49771e+01 1.98740e-04 DD step 17569999 load imb.: force 4.4% Step Time Lambda 17570000 351400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06038e+03 1.18686e+04 1.32898e+01 4.10177e+01 -8.93222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38822e+04 -1.51450e+04 -1.23366e+05 3.05747e+04 -9.27915e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -2.43905e+01 2.00917e-04 DD step 17574999 load imb.: force 2.9% Step Time Lambda 17575000 351500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31885e+03 1.19305e+04 8.43866e+00 4.52111e+01 -8.96836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47127e+04 -1.52420e+04 -1.24335e+05 3.08277e+04 -9.35076e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 4.38806e+01 1.92740e-04 DD step 17579999 load imb.: force 0.9% Step Time Lambda 17580000 351600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27264e+03 1.19137e+04 2.78486e+01 5.57639e+01 -8.94576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45254e+04 -1.51359e+04 -1.23849e+05 3.00907e+04 -9.37583e+04 Temperature Pressure (bar) Constr. rmsd 2.94712e+02 7.36189e+01 1.85762e-04 DD step 17584999 load imb.: force 2.7% Step Time Lambda 17585000 351700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71568e+03 1.19804e+04 2.27310e+01 5.59998e+01 -8.93755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41960e+04 -1.50249e+04 -1.23822e+05 3.11651e+04 -9.26566e+04 Temperature Pressure (bar) Constr. rmsd 3.05234e+02 -3.55714e+01 2.00530e-04 Writing checkpoint, step 17585200 at Sat Mar 7 15:04:23 2015 DD step 17589999 load imb.: force 3.1% Step Time Lambda 17590000 351800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87298e+03 1.19612e+04 2.28528e+01 4.75002e+01 -8.97060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43540e+04 -1.51063e+04 -1.24262e+05 3.05566e+04 -9.37052e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 -6.08443e+00 1.80149e-04 DD step 17594999 load imb.: force 4.0% Step Time Lambda 17595000 351900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00203e+03 1.19563e+04 1.93799e+01 4.32579e+01 -8.89194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36593e+04 -1.51054e+04 -1.22663e+05 3.05636e+04 -9.20996e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 3.37296e+01 1.99061e-04 DD step 17599999 load imb.: force 1.9% Step Time Lambda 17600000 352000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86616e+03 1.17011e+04 1.38434e+01 5.19702e+01 -8.96046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37440e+04 -1.49453e+04 -1.23661e+05 3.07022e+04 -9.29587e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 -5.67173e+01 1.95976e-04 DD step 17604999 load imb.: force 2.2% Step Time Lambda 17605000 352100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05801e+03 1.18989e+04 8.95119e+00 6.96517e+01 -8.86528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42123e+04 -1.50564e+04 -1.22886e+05 3.02375e+04 -9.26486e+04 Temperature Pressure (bar) Constr. rmsd 2.96149e+02 -4.16956e+00 2.03744e-04 DD step 17609999 load imb.: force 2.9% Step Time Lambda 17610000 352200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06582e+03 1.17330e+04 1.06379e+01 4.33047e+01 -8.98240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31202e+04 -1.49664e+04 -1.23058e+05 3.08314e+04 -9.22264e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 -3.30717e+01 1.90351e-04 DD step 17614999 load imb.: force 2.5% Step Time Lambda 17615000 352300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01491e+03 1.20033e+04 2.19540e+01 8.45417e+01 -8.87677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37746e+04 -1.50813e+04 -1.22499e+05 3.03626e+04 -9.21363e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 1.46222e+01 1.94187e-04 DD step 17619999 load imb.: force 2.8% Step Time Lambda 17620000 352400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93971e+03 1.19695e+04 1.12050e+01 4.59907e+01 -8.93528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38250e+04 -1.51210e+04 -1.23332e+05 3.09691e+04 -9.23632e+04 Temperature Pressure (bar) Constr. rmsd 3.03315e+02 5.57983e+01 2.09732e-04 DD step 17624999 load imb.: force 3.3% Step Time Lambda 17625000 352500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07103e+03 1.18119e+04 1.37037e+01 6.04072e+01 -8.97046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38596e+04 -1.50376e+04 -1.23645e+05 3.07557e+04 -9.28891e+04 Temperature Pressure (bar) Constr. rmsd 3.01225e+02 6.14455e+01 1.99731e-04 DD step 17629999 load imb.: force 3.7% Step Time Lambda 17630000 352600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17846e+03 1.20139e+04 2.00374e+01 4.86401e+01 -9.02368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38361e+04 -1.51351e+04 -1.23947e+05 3.09510e+04 -9.29961e+04 Temperature Pressure (bar) Constr. rmsd 3.03137e+02 -4.13681e+01 1.94882e-04 DD step 17634999 load imb.: force 1.8% Step Time Lambda 17635000 352700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12323e+03 1.19585e+04 1.79044e+01 7.55696e+01 -8.93200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39452e+04 -1.51143e+04 -1.23204e+05 3.05406e+04 -9.26636e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 3.33646e+01 1.84255e-04 DD step 17639999 load imb.: force 2.9% Step Time Lambda 17640000 352800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11040e+03 1.18251e+04 2.66889e+01 6.34643e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34830e+04 -1.48982e+04 -1.22812e+05 3.07533e+04 -9.20589e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 8.29994e+01 2.00173e-04 DD step 17644999 load imb.: force 3.4% Step Time Lambda 17645000 352900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12633e+03 1.18951e+04 1.24058e+01 5.30190e+01 -8.93570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42249e+04 -1.48626e+04 -1.23358e+05 3.04448e+04 -9.29128e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 4.27223e+01 2.02942e-04 DD step 17649999 load imb.: force 2.0% Step Time Lambda 17650000 353000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06675e+03 1.18997e+04 1.92388e+01 5.76868e+01 -8.91616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41706e+04 -1.51138e+04 -1.23403e+05 3.08113e+04 -9.25913e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 -7.21474e+01 2.11989e-04 DD step 17654999 load imb.: force 2.5% Step Time Lambda 17655000 353100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12558e+03 1.18927e+04 1.98890e+01 6.41029e+01 -8.95785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33556e+04 -1.49850e+04 -1.22817e+05 3.06613e+04 -9.21554e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 -1.36866e+02 1.93262e-04 DD step 17659999 load imb.: force 3.2% Step Time Lambda 17660000 353200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92371e+03 1.19311e+04 1.20209e+01 5.73064e+01 -8.93781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42383e+04 -1.50605e+04 -1.23753e+05 2.99053e+04 -9.38475e+04 Temperature Pressure (bar) Constr. rmsd 2.92896e+02 -2.43991e+01 1.89161e-04 DD step 17664999 load imb.: force 2.3% Step Time Lambda 17665000 353300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03183e+03 1.18219e+04 1.11237e+01 5.96957e+01 -8.97923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40204e+04 -1.50063e+04 -1.23895e+05 3.05956e+04 -9.32989e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 -4.49325e+01 2.04508e-04 DD step 17669999 load imb.: force 2.0% Step Time Lambda 17670000 353400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12746e+03 1.18073e+04 1.55854e+01 6.07599e+01 -8.96489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35174e+04 -1.49818e+04 -1.23137e+05 3.05380e+04 -9.25989e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 1.96979e+01 1.86172e-04 DD step 17674999 load imb.: force 1.6% Step Time Lambda 17675000 353500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12092e+03 1.19235e+04 2.07860e+01 4.61493e+01 -8.90321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38114e+04 -1.49992e+04 -1.22731e+05 3.09290e+04 -9.18024e+04 Temperature Pressure (bar) Constr. rmsd 3.02922e+02 -1.57571e+01 2.08473e-04 DD step 17679999 load imb.: force 1.9% Step Time Lambda 17680000 353600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03438e+03 1.19449e+04 1.23115e+01 5.42215e+01 -8.87512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40940e+04 -1.50553e+04 -1.22855e+05 3.06304e+04 -9.22243e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 -1.36086e+01 2.05042e-04 DD step 17684999 load imb.: force 2.0% Step Time Lambda 17685000 353700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13875e+03 1.18980e+04 1.47853e+01 5.25375e+01 -8.91169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37529e+04 -1.50096e+04 -1.22775e+05 3.07262e+04 -9.20491e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 -3.25989e+01 1.92546e-04 DD step 17689999 load imb.: force 3.0% Step Time Lambda 17690000 353800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96398e+03 1.19359e+04 1.72719e+01 5.01551e+01 -8.92621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40297e+04 -1.49754e+04 -1.23300e+05 3.00232e+04 -9.32766e+04 Temperature Pressure (bar) Constr. rmsd 2.94051e+02 1.42092e+00 1.91223e-04 DD step 17694999 load imb.: force 2.3% Step Time Lambda 17695000 353900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85024e+03 1.20914e+04 5.56655e+00 5.41346e+01 -8.95913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38092e+04 -1.50830e+04 -1.23482e+05 3.03025e+04 -9.31797e+04 Temperature Pressure (bar) Constr. rmsd 2.96786e+02 -7.83060e+01 1.90886e-04 DD step 17699999 load imb.: force 2.3% Step Time Lambda 17700000 354000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98436e+03 1.19427e+04 1.74039e+01 6.44437e+01 -8.91820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43723e+04 -1.50138e+04 -1.23559e+05 3.11288e+04 -9.24304e+04 Temperature Pressure (bar) Constr. rmsd 3.04878e+02 9.23459e+00 1.89466e-04 DD step 17704999 load imb.: force 5.0% Step Time Lambda 17705000 354100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00255e+03 1.18623e+04 2.50777e+01 6.52663e+01 -8.86777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46695e+04 -1.50659e+04 -1.23458e+05 3.02192e+04 -9.32386e+04 Temperature Pressure (bar) Constr. rmsd 2.95970e+02 7.49334e+01 1.93513e-04 DD step 17709999 load imb.: force 2.9% Step Time Lambda 17710000 354200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04552e+03 1.19389e+04 3.06142e+01 6.44118e+01 -8.91766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41922e+04 -1.51732e+04 -1.23463e+05 3.03969e+04 -9.30657e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 -3.07414e+01 1.84807e-04 DD step 17714999 load imb.: force 3.0% Step Time Lambda 17715000 354300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98712e+03 1.19131e+04 2.53177e+01 5.17190e+01 -8.93024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35371e+04 -1.50671e+04 -1.22929e+05 3.01309e+04 -9.27984e+04 Temperature Pressure (bar) Constr. rmsd 2.95105e+02 2.98644e+00 1.93810e-04 DD step 17719999 load imb.: force 2.6% Step Time Lambda 17720000 354400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17235e+03 1.19463e+04 1.75424e+01 5.03638e+01 -8.92880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45150e+04 -1.52404e+04 -1.23857e+05 3.04196e+04 -9.34373e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 3.20999e+01 1.93729e-04 DD step 17724999 load imb.: force 3.9% Step Time Lambda 17725000 354500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13856e+03 1.16427e+04 5.13565e+00 6.61366e+01 -8.97671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31383e+04 -1.48814e+04 -1.22934e+05 3.08561e+04 -9.20783e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 2.65458e+01 2.05923e-04 DD step 17729999 load imb.: force 2.0% Step Time Lambda 17730000 354600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13990e+03 1.20081e+04 2.74543e+01 3.39203e+01 -8.93607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45009e+04 -1.51516e+04 -1.23804e+05 3.07100e+04 -9.30938e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 5.43065e+01 2.03798e-04 DD step 17734999 load imb.: force 5.2% Step Time Lambda 17735000 354700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12999e+03 1.16986e+04 1.97249e+01 5.25369e+01 -8.89159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35810e+04 -1.48998e+04 -1.22496e+05 3.07826e+04 -9.17133e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 8.11322e+01 2.02452e-04 DD step 17739999 load imb.: force 2.0% Step Time Lambda 17740000 354800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01018e+03 1.18741e+04 1.38679e+01 6.35944e+01 -8.94239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37538e+04 -1.50240e+04 -1.23240e+05 3.11305e+04 -9.21094e+04 Temperature Pressure (bar) Constr. rmsd 3.04896e+02 -5.64683e+01 2.00388e-04 DD step 17744999 load imb.: force 1.6% Step Time Lambda 17745000 354900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22487e+03 1.18472e+04 2.50224e+01 5.35505e+01 -8.97191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40129e+04 -1.51742e+04 -1.23756e+05 3.08922e+04 -9.28634e+04 Temperature Pressure (bar) Constr. rmsd 3.02562e+02 3.43402e+00 1.97967e-04 DD step 17749999 load imb.: force 3.0% Step Time Lambda 17750000 355000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06400e+03 1.20490e+04 1.85508e+01 7.41542e+01 -8.96569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40731e+04 -1.51946e+04 -1.23719e+05 3.06554e+04 -9.30634e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -7.29386e+01 1.95321e-04 DD step 17754999 load imb.: force 1.8% Step Time Lambda 17755000 355100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16211e+03 1.19193e+04 9.95126e+00 5.20781e+01 -8.90846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36681e+04 -1.49582e+04 -1.22567e+05 3.04654e+04 -9.21020e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 7.59416e+01 1.84902e-04 DD step 17759999 load imb.: force 2.2% Step Time Lambda 17760000 355200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01158e+03 1.16922e+04 1.70026e+01 6.85400e+01 -8.94401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35632e+04 -1.48592e+04 -1.23073e+05 3.08305e+04 -9.22425e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 2.26833e+01 2.07366e-04 DD step 17764999 load imb.: force 4.6% Step Time Lambda 17765000 355300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11470e+03 1.17573e+04 2.54912e+01 5.98606e+01 -8.94078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34265e+04 -1.49597e+04 -1.22837e+05 3.05067e+04 -9.23299e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 5.37692e+01 1.87010e-04 DD step 17769999 load imb.: force 2.7% Step Time Lambda 17770000 355400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95594e+03 1.17680e+04 1.22673e+01 6.29004e+01 -8.91981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32728e+04 -1.49788e+04 -1.22651e+05 3.09890e+04 -9.16616e+04 Temperature Pressure (bar) Constr. rmsd 3.03509e+02 -8.00444e+01 1.95823e-04 DD step 17774999 load imb.: force 1.8% Step Time Lambda 17775000 355500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05093e+03 1.18381e+04 1.79589e+01 4.13332e+01 -8.91925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30238e+04 -1.49287e+04 -1.22197e+05 3.03326e+04 -9.18642e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 -8.23544e+01 1.93414e-04 DD step 17779999 load imb.: force 2.2% Step Time Lambda 17780000 355600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29335e+03 1.20476e+04 1.83251e+01 4.64191e+01 -8.92410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42507e+04 -1.50791e+04 -1.23165e+05 3.10041e+04 -9.21611e+04 Temperature Pressure (bar) Constr. rmsd 3.03657e+02 7.43735e+00 2.01225e-04 Writing checkpoint, step 17784780 at Sat Mar 7 15:19:23 2015 DD step 17784999 load imb.: force 6.1% Step Time Lambda 17785000 355700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02577e+03 1.19211e+04 1.92416e+01 5.00137e+01 -9.00827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46173e+04 -1.50635e+04 -1.24747e+05 3.03163e+04 -9.44312e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 -2.91497e+01 1.91226e-04 DD step 17789999 load imb.: force 2.6% Step Time Lambda 17790000 355800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99106e+03 1.18913e+04 1.70502e+01 5.91597e+01 -8.91063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40684e+04 -1.50908e+04 -1.23307e+05 3.08105e+04 -9.24965e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 -1.88376e+01 1.88664e-04 DD step 17794999 load imb.: force 3.0% Step Time Lambda 17795000 355900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93362e+03 1.17036e+04 2.33726e+01 5.37749e+01 -8.97104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36492e+04 -1.48631e+04 -1.23508e+05 3.07016e+04 -9.28067e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 4.11943e+00 2.00828e-04 DD step 17799999 load imb.: force 3.7% Step Time Lambda 17800000 356000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12155e+03 1.20276e+04 1.40929e+01 6.63688e+01 -8.96572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40606e+04 -1.50648e+04 -1.23553e+05 3.03645e+04 -9.31884e+04 Temperature Pressure (bar) Constr. rmsd 2.97394e+02 -2.80215e+00 1.96658e-04 DD step 17804999 load imb.: force 1.9% Step Time Lambda 17805000 356100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19946e+03 1.19532e+04 1.56618e+01 4.88528e+01 -8.91563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44499e+04 -1.51620e+04 -1.23551e+05 3.05838e+04 -9.29672e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 5.47268e+01 1.92071e-04 DD step 17809999 load imb.: force 3.6% Step Time Lambda 17810000 356200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88999e+03 1.16395e+04 1.32273e+01 7.03100e+01 -8.94498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32578e+04 -1.47632e+04 -1.22858e+05 3.07870e+04 -9.20709e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 8.69695e+00 1.99317e-04 DD step 17814999 load imb.: force 1.8% Step Time Lambda 17815000 356300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75071e+03 1.19269e+04 2.30676e+01 6.59421e+01 -8.91887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37228e+04 -1.49008e+04 -1.23046e+05 3.01739e+04 -9.28719e+04 Temperature Pressure (bar) Constr. rmsd 2.95527e+02 1.11004e+01 1.81009e-04 DD step 17819999 load imb.: force 2.0% Step Time Lambda 17820000 356400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07481e+03 1.17622e+04 3.40867e+01 6.17747e+01 -8.96836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38168e+04 -1.49807e+04 -1.23548e+05 3.03142e+04 -9.32339e+04 Temperature Pressure (bar) Constr. rmsd 2.96901e+02 -5.22355e+00 1.88735e-04 DD step 17824999 load imb.: force 3.3% Step Time Lambda 17825000 356500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06030e+03 1.18626e+04 2.62918e+01 5.81305e+01 -8.92862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44735e+04 -1.50948e+04 -1.23847e+05 3.10521e+04 -9.27951e+04 Temperature Pressure (bar) Constr. rmsd 3.04128e+02 -5.54020e+01 2.03271e-04 DD step 17829999 load imb.: force 1.7% Step Time Lambda 17830000 356600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10757e+03 1.18224e+04 2.05531e+01 4.28357e+01 -8.93475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34158e+04 -1.51092e+04 -1.22879e+05 3.03256e+04 -9.25536e+04 Temperature Pressure (bar) Constr. rmsd 2.97012e+02 2.59112e+01 1.99370e-04 DD step 17834999 load imb.: force 2.1% Step Time Lambda 17835000 356700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95717e+03 1.18798e+04 2.91922e+01 5.59114e+01 -8.94313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37106e+04 -1.49305e+04 -1.23150e+05 3.04618e+04 -9.26886e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -1.23015e+02 1.99481e-04 DD step 17839999 load imb.: force 2.7% Step Time Lambda 17840000 356800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08680e+03 1.20513e+04 2.75352e+01 6.87276e+01 -8.89022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38785e+04 -1.50591e+04 -1.22606e+05 3.07041e+04 -9.19014e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 2.27306e-01 1.98948e-04 DD step 17844999 load imb.: force 0.8% Step Time Lambda 17845000 356900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09050e+03 1.20570e+04 2.23667e+01 7.41975e+01 -8.92769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39439e+04 -1.51563e+04 -1.23133e+05 3.05464e+04 -9.25867e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 -6.87294e+00 1.96892e-04 DD step 17849999 load imb.: force 5.4% Step Time Lambda 17850000 357000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02635e+03 1.19681e+04 1.43520e+01 5.27921e+01 -8.96453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36060e+04 -1.51166e+04 -1.23306e+05 3.07322e+04 -9.25742e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -4.82991e+00 2.02580e-04 DD step 17854999 load imb.: force 1.8% Step Time Lambda 17855000 357100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21557e+03 1.20573e+04 7.56800e+00 6.21156e+01 -8.95704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37051e+04 -1.51042e+04 -1.23037e+05 3.06194e+04 -9.24177e+04 Temperature Pressure (bar) Constr. rmsd 2.99890e+02 -2.35041e+01 1.93665e-04 DD step 17859999 load imb.: force 2.2% Step Time Lambda 17860000 357200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97583e+03 1.17194e+04 1.64122e+01 6.00755e+01 -8.97018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34823e+04 -1.48991e+04 -1.23312e+05 3.06955e+04 -9.26161e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -2.49090e+01 2.01921e-04 DD step 17864999 load imb.: force 1.8% Step Time Lambda 17865000 357300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02241e+03 1.17547e+04 7.71350e+00 6.70985e+01 -8.95058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34662e+04 -1.50141e+04 -1.23134e+05 3.10133e+04 -9.21208e+04 Temperature Pressure (bar) Constr. rmsd 3.03747e+02 -3.17110e+01 2.00310e-04 DD step 17869999 load imb.: force 2.2% Step Time Lambda 17870000 357400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01780e+03 1.18761e+04 6.23057e+00 4.58043e+01 -8.93603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37804e+04 -1.50105e+04 -1.23205e+05 3.09364e+04 -9.22689e+04 Temperature Pressure (bar) Constr. rmsd 3.02994e+02 -4.09970e+01 1.96216e-04 DD step 17874999 load imb.: force 1.5% Step Time Lambda 17875000 357500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90225e+03 1.18675e+04 1.73028e+01 6.19637e+01 -8.95673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35423e+04 -1.50317e+04 -1.23292e+05 3.07364e+04 -9.25559e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 5.05883e+01 2.18267e-04 DD step 17879999 load imb.: force 3.2% Step Time Lambda 17880000 357600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04812e+03 1.17946e+04 2.39664e+01 6.65966e+01 -8.95835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42312e+04 -1.49537e+04 -1.23835e+05 3.03346e+04 -9.35005e+04 Temperature Pressure (bar) Constr. rmsd 2.97101e+02 1.14783e+02 1.86393e-04 DD step 17884999 load imb.: force 2.0% Step Time Lambda 17885000 357700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13120e+03 1.20837e+04 2.13804e+01 5.71114e+01 -8.90814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38277e+04 -1.51780e+04 -1.22794e+05 3.09454e+04 -9.18483e+04 Temperature Pressure (bar) Constr. rmsd 3.03082e+02 -1.91540e+01 1.98345e-04 DD step 17889999 load imb.: force 2.2% Step Time Lambda 17890000 357800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08664e+03 1.18168e+04 1.49678e+01 5.40294e+01 -8.89492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43277e+04 -1.50420e+04 -1.23346e+05 3.11186e+04 -9.22278e+04 Temperature Pressure (bar) Constr. rmsd 3.04779e+02 3.19023e+01 1.94124e-04 DD step 17894999 load imb.: force 3.3% Step Time Lambda 17895000 357900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13960e+03 1.18118e+04 5.63795e+00 7.39289e+01 -8.91511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37482e+04 -1.50532e+04 -1.22921e+05 3.06186e+04 -9.23029e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -9.79220e+01 1.88132e-04 DD step 17899999 load imb.: force 3.3% Step Time Lambda 17900000 358000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18754e+03 1.19486e+04 6.75555e+00 6.59915e+01 -8.92565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41930e+04 -1.50608e+04 -1.23301e+05 3.08962e+04 -9.24052e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 -1.00486e+02 1.89748e-04 DD step 17904999 load imb.: force 3.1% Step Time Lambda 17905000 358100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86799e+03 1.19744e+04 2.01856e+01 5.30937e+01 -8.94941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36134e+04 -1.49714e+04 -1.23163e+05 3.08793e+04 -9.22839e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 -9.48666e+01 2.03445e-04 DD step 17909999 load imb.: force 2.7% Step Time Lambda 17910000 358200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05366e+03 1.17901e+04 1.60729e+01 4.87621e+01 -8.86922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38590e+04 -1.50136e+04 -1.22656e+05 3.05741e+04 -9.20821e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 2.82658e+01 1.86927e-04 DD step 17914999 load imb.: force 1.5% Step Time Lambda 17915000 358300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14310e+03 1.18575e+04 2.37299e+01 4.51297e+01 -8.94729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40952e+04 -1.50071e+04 -1.23506e+05 3.08304e+04 -9.26753e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 5.26784e+01 1.94764e-04 DD step 17919999 load imb.: force 3.0% Step Time Lambda 17920000 358400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02789e+03 1.18651e+04 2.04888e+01 4.90694e+01 -8.97067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35537e+04 -1.49473e+04 -1.23245e+05 3.06654e+04 -9.25798e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -6.48134e+01 1.96345e-04 DD step 17924999 load imb.: force 1.4% Step Time Lambda 17925000 358500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20265e+03 1.20401e+04 2.44936e+01 4.55164e+01 -8.93124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.50978e+04 -1.23711e+05 3.02483e+04 -9.34625e+04 Temperature Pressure (bar) Constr. rmsd 2.96255e+02 5.32074e+01 1.98737e-04 DD step 17929999 load imb.: force 2.2% Step Time Lambda 17930000 358600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90057e+03 1.18364e+04 2.26959e+01 3.24397e+01 -8.94314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38470e+04 -1.49409e+04 -1.23427e+05 3.04745e+04 -9.29526e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 -1.01354e+01 2.04947e-04 DD step 17934999 load imb.: force 3.4% Step Time Lambda 17935000 358700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04505e+03 1.20134e+04 2.21347e+01 6.76755e+01 -8.94169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39643e+04 -1.49050e+04 -1.23138e+05 3.06168e+04 -9.25212e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 -4.84631e+00 2.02951e-04 DD step 17939999 load imb.: force 2.3% Step Time Lambda 17940000 358800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18110e+03 1.18206e+04 1.25797e+01 8.35769e+01 -8.97247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43792e+04 -1.51924e+04 -1.24198e+05 3.05570e+04 -9.36414e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 7.32512e+01 1.98335e-04 DD step 17944999 load imb.: force 3.0% Step Time Lambda 17945000 358900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01852e+03 1.19839e+04 1.28801e+01 4.28399e+01 -8.87152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39928e+04 -1.49865e+04 -1.22636e+05 3.04138e+04 -9.22225e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 1.15308e+01 2.02146e-04 DD step 17949999 load imb.: force 2.5% Step Time Lambda 17950000 359000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95292e+03 1.19770e+04 1.62198e+01 5.68000e+01 -8.89334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42820e+04 -1.50802e+04 -1.23293e+05 3.09339e+04 -9.23587e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 -5.34276e+01 1.99216e-04 DD step 17954999 load imb.: force 3.4% Step Time Lambda 17955000 359100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07200e+03 1.17664e+04 1.84496e+01 4.83721e+01 -8.97441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29971e+04 -1.49537e+04 -1.22790e+05 3.05010e+04 -9.22886e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 3.91923e+01 1.98167e-04 DD step 17959999 load imb.: force 3.7% Step Time Lambda 17960000 359200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93871e+03 1.18828e+04 1.62110e+01 7.25538e+01 -8.96289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36487e+04 -1.49314e+04 -1.23299e+05 3.07393e+04 -9.25595e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 5.44732e+01 1.91681e-04 DD step 17964999 load imb.: force 3.4% Step Time Lambda 17965000 359300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96306e+03 1.18323e+04 1.31632e+01 7.19965e+01 -8.92927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36165e+04 -1.48202e+04 -1.22849e+05 3.09145e+04 -9.19345e+04 Temperature Pressure (bar) Constr. rmsd 3.02780e+02 -5.28981e+01 1.98405e-04 DD step 17969999 load imb.: force 2.9% Step Time Lambda 17970000 359400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84651e+03 1.18844e+04 8.72758e+00 7.51914e+01 -8.88288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40220e+04 -1.48699e+04 -1.22906e+05 3.09513e+04 -9.19545e+04 Temperature Pressure (bar) Constr. rmsd 3.03141e+02 -5.63061e+01 1.98605e-04 DD step 17974999 load imb.: force 2.8% Step Time Lambda 17975000 359500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17760e+03 1.19582e+04 2.58441e+01 6.40039e+01 -8.96477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38669e+04 -1.51028e+04 -1.23392e+05 3.07910e+04 -9.26007e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 -5.03174e+01 2.19496e-04 DD step 17979999 load imb.: force 1.6% Step Time Lambda 17980000 359600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06374e+03 1.20319e+04 1.21595e+01 7.02568e+01 -8.91556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35169e+04 -1.49995e+04 -1.22494e+05 3.04414e+04 -9.20525e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 -7.36006e+01 2.03581e-04 Writing checkpoint, step 17984305 at Sat Mar 7 15:34:23 2015 DD step 17984999 load imb.: force 2.2% Step Time Lambda 17985000 359700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03258e+03 1.20317e+04 1.90520e+01 5.63560e+01 -8.88554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40693e+04 -1.50906e+04 -1.22876e+05 3.08968e+04 -9.19789e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 -1.12467e+01 1.95330e-04 DD step 17989999 load imb.: force 2.5% Step Time Lambda 17990000 359800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09698e+03 1.19277e+04 2.45343e+01 4.46685e+01 -8.94288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44725e+04 -1.49598e+04 -1.23767e+05 3.04321e+04 -9.33351e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 5.31796e+01 1.93453e-04 DD step 17994999 load imb.: force 1.9% Step Time Lambda 17995000 359900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01759e+03 1.17504e+04 1.31515e+01 5.75189e+01 -8.93508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40942e+04 -1.50905e+04 -1.23697e+05 3.06085e+04 -9.30883e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 -3.39409e+01 1.99420e-04 DD step 17999999 load imb.: force 2.6% Step Time Lambda 18000000 360000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10630e+03 1.18841e+04 2.15302e+01 5.51586e+01 -8.93758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43540e+04 -1.51718e+04 -1.23835e+05 3.10602e+04 -9.27744e+04 Temperature Pressure (bar) Constr. rmsd 3.04207e+02 3.20462e+01 1.95823e-04 DD step 18004999 load imb.: force 3.0% Step Time Lambda 18005000 360100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04407e+03 1.17090e+04 1.76514e+01 7.35834e+01 -8.95640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36510e+04 -1.48950e+04 -1.23266e+05 3.04402e+04 -9.28254e+04 Temperature Pressure (bar) Constr. rmsd 2.98134e+02 -9.19353e+01 1.88501e-04 DD step 18009999 load imb.: force 5.5% Step Time Lambda 18010000 360200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29500e+03 1.20305e+04 1.75362e+01 5.41783e+01 -8.94550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38634e+04 -1.51728e+04 -1.23094e+05 3.05281e+04 -9.25660e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 2.81006e+00 2.07747e-04 DD step 18014999 load imb.: force 2.4% Step Time Lambda 18015000 360300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98947e+03 1.19340e+04 1.18589e+01 5.44750e+01 -8.98237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40636e+04 -1.49212e+04 -1.23819e+05 3.08292e+04 -9.29896e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 3.31532e+01 2.11525e-04 DD step 18019999 load imb.: force 1.7% Step Time Lambda 18020000 360400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20929e+03 1.21362e+04 3.00127e+01 7.94965e+01 -8.92393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42830e+04 -1.53082e+04 -1.23375e+05 3.04951e+04 -9.28804e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -1.52443e+02 1.94791e-04 DD step 18024999 load imb.: force 2.5% Step Time Lambda 18025000 360500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89953e+03 1.19154e+04 1.76821e+01 6.85561e+01 -8.93232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38426e+04 -1.49681e+04 -1.23233e+05 3.01180e+04 -9.31148e+04 Temperature Pressure (bar) Constr. rmsd 2.94979e+02 -2.78259e+01 2.02506e-04 DD step 18029999 load imb.: force 3.6% Step Time Lambda 18030000 360600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10420e+03 1.19071e+04 3.09656e+01 5.34045e+01 -8.92010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40164e+04 -1.50054e+04 -1.23127e+05 3.09467e+04 -9.21805e+04 Temperature Pressure (bar) Constr. rmsd 3.03095e+02 7.03912e+01 2.06770e-04 DD step 18034999 load imb.: force 1.7% Step Time Lambda 18035000 360700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94964e+03 1.16436e+04 9.68142e+00 5.23701e+01 -8.90206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36965e+04 -1.48950e+04 -1.22957e+05 3.04890e+04 -9.24678e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -4.90404e+01 1.92337e-04 DD step 18039999 load imb.: force 2.1% Step Time Lambda 18040000 360800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98638e+03 1.20545e+04 2.52691e+01 3.27858e+01 -8.95359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38091e+04 -1.51702e+04 -1.23416e+05 3.08726e+04 -9.25437e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 -7.43226e+01 2.00339e-04 DD step 18044999 load imb.: force 2.9% Step Time Lambda 18045000 360900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34212e+03 1.19183e+04 2.97168e+01 7.03490e+01 -8.98485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39817e+04 -1.51126e+04 -1.23582e+05 3.13390e+04 -9.22435e+04 Temperature Pressure (bar) Constr. rmsd 3.06937e+02 1.01010e+02 2.13053e-04 DD step 18049999 load imb.: force 3.2% Step Time Lambda 18050000 361000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09787e+03 1.18938e+04 3.03059e+01 6.72678e+01 -8.88829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39064e+04 -1.48923e+04 -1.22592e+05 3.04181e+04 -9.21742e+04 Temperature Pressure (bar) Constr. rmsd 2.97918e+02 2.51988e+01 1.90676e-04 DD step 18054999 load imb.: force 4.5% Step Time Lambda 18055000 361100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08364e+03 1.19492e+04 1.79610e+01 5.78584e+01 -8.97849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40491e+04 -1.51116e+04 -1.23837e+05 3.04581e+04 -9.33789e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -8.89270e+01 1.95236e-04 DD step 18059999 load imb.: force 1.2% Step Time Lambda 18060000 361200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13280e+03 1.17939e+04 2.45225e+01 4.94972e+01 -8.97154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34048e+04 -1.49401e+04 -1.23060e+05 3.00872e+04 -9.29723e+04 Temperature Pressure (bar) Constr. rmsd 2.94678e+02 3.33781e+01 1.93956e-04 DD step 18064999 load imb.: force 2.7% Step Time Lambda 18065000 361300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11699e+03 1.20149e+04 2.82327e+01 5.57779e+01 -8.94100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43442e+04 -1.52790e+04 -1.23817e+05 3.07622e+04 -9.30551e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -1.08073e+01 1.94896e-04 DD step 18069999 load imb.: force 2.4% Step Time Lambda 18070000 361400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92897e+03 1.19464e+04 1.32346e+01 7.05378e+01 -8.91102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39314e+04 -1.49804e+04 -1.23063e+05 3.08521e+04 -9.22108e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 -5.52157e+01 2.06788e-04 DD step 18074999 load imb.: force 4.5% Step Time Lambda 18075000 361500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16138e+03 1.19341e+04 1.85413e+01 4.68543e+01 -8.94419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38567e+04 -1.50239e+04 -1.23162e+05 3.08565e+04 -9.23052e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 -1.54528e+02 1.89617e-04 DD step 18079999 load imb.: force 2.6% Step Time Lambda 18080000 361600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99432e+03 1.19675e+04 1.95572e+01 5.17171e+01 -8.88591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.50052e+04 -1.23307e+05 3.11059e+04 -9.22012e+04 Temperature Pressure (bar) Constr. rmsd 3.04654e+02 9.57628e+00 2.02597e-04 DD step 18084999 load imb.: force 2.3% Step Time Lambda 18085000 361700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02739e+03 1.18220e+04 2.68254e+01 4.65022e+01 -8.96781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41175e+04 -1.49581e+04 -1.23831e+05 3.03243e+04 -9.35067e+04 Temperature Pressure (bar) Constr. rmsd 2.97000e+02 4.56442e+01 2.04679e-04 DD step 18089999 load imb.: force 1.6% Step Time Lambda 18090000 361800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95113e+03 1.19594e+04 8.18749e+00 6.19424e+01 -8.91321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.48978e+04 -1.23415e+05 3.07758e+04 -9.26396e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 3.54928e+01 2.02203e-04 DD step 18094999 load imb.: force 2.8% Step Time Lambda 18095000 361900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98123e+03 1.18514e+04 1.27688e+01 4.96284e+01 -8.97054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34026e+04 -1.48962e+04 -1.23109e+05 3.04246e+04 -9.26846e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 -2.77151e+01 1.90119e-04 DD step 18099999 load imb.: force 3.1% Step Time Lambda 18100000 362000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12285e+03 1.18302e+04 1.76302e+01 6.35352e+01 -8.93174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39623e+04 -1.49849e+04 -1.23230e+05 3.05379e+04 -9.26924e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 4.70606e+01 1.94256e-04 DD step 18104999 load imb.: force 1.2% Step Time Lambda 18105000 362100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93675e+03 1.18599e+04 1.85135e+01 5.01361e+01 -8.93549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40259e+04 -1.48922e+04 -1.23408e+05 3.08768e+04 -9.25308e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 -2.59120e+01 1.91891e-04 DD step 18109999 load imb.: force 1.5% Step Time Lambda 18110000 362200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19481e+03 1.19338e+04 1.78590e+01 6.20901e+01 -8.94604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46525e+04 -1.51528e+04 -1.24057e+05 3.05804e+04 -9.34767e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 2.60068e+01 1.85148e-04 DD step 18114999 load imb.: force 4.4% Step Time Lambda 18115000 362300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94392e+03 1.17370e+04 1.53281e+01 5.86195e+01 -8.90169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37262e+04 -1.48721e+04 -1.22860e+05 3.07496e+04 -9.21108e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -1.26090e+02 2.03453e-04 DD step 18119999 load imb.: force 1.7% Step Time Lambda 18120000 362400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13100e+03 1.19496e+04 1.59622e+01 4.90375e+01 -8.95640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34504e+04 -1.50712e+04 -1.22940e+05 3.06530e+04 -9.22871e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 -2.61784e+01 1.99588e-04 DD step 18124999 load imb.: force 3.5% Step Time Lambda 18125000 362500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10420e+03 1.16277e+04 2.75339e+01 9.69139e+01 -8.89628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38807e+04 -1.49939e+04 -1.22981e+05 3.05380e+04 -9.24430e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 -3.45745e+01 1.89628e-04 DD step 18129999 load imb.: force 2.2% Step Time Lambda 18130000 362600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17744e+03 1.22468e+04 1.00142e+01 7.76998e+01 -8.93320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42307e+04 -1.51533e+04 -1.23204e+05 3.04810e+04 -9.27230e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 -2.30684e+01 1.97283e-04 DD step 18134999 load imb.: force 4.9% Step Time Lambda 18135000 362700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12503e+03 1.20666e+04 1.81768e+01 7.30028e+01 -8.94453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42880e+04 -1.50505e+04 -1.23501e+05 3.03314e+04 -9.31695e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 -5.02120e+01 1.97241e-04 DD step 18139999 load imb.: force 1.5% Step Time Lambda 18140000 362800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06754e+03 1.18490e+04 2.02892e+01 6.66939e+01 -8.94171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37508e+04 -1.51188e+04 -1.23283e+05 3.01240e+04 -9.31591e+04 Temperature Pressure (bar) Constr. rmsd 2.95038e+02 4.85630e+00 1.89135e-04 DD step 18144999 load imb.: force 4.2% Step Time Lambda 18145000 362900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04027e+03 1.18284e+04 2.28673e+01 7.21404e+01 -8.99159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32744e+04 -1.49396e+04 -1.23166e+05 3.03345e+04 -9.28317e+04 Temperature Pressure (bar) Constr. rmsd 2.97100e+02 -1.35967e+02 1.82768e-04 DD step 18149999 load imb.: force 3.1% Step Time Lambda 18150000 363000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02022e+03 1.18421e+04 1.05066e+01 6.60975e+01 -8.89615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.48973e+04 -1.22923e+05 3.05246e+04 -9.23987e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 2.10767e+01 1.95911e-04 DD step 18154999 load imb.: force 4.0% Step Time Lambda 18155000 363100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95287e+03 1.18488e+04 2.15326e+01 7.44371e+01 -8.91003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36862e+04 -1.49271e+04 -1.22816e+05 3.03813e+04 -9.24347e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 4.41969e+01 1.94177e-04 DD step 18159999 load imb.: force 2.4% Step Time Lambda 18160000 363200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16390e+03 1.20131e+04 1.96339e+01 9.27626e+01 -8.91127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42995e+04 -1.51553e+04 -1.23278e+05 3.03364e+04 -9.29417e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 4.76205e+01 1.94475e-04 DD step 18164999 load imb.: force 3.0% Step Time Lambda 18165000 363300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94316e+03 1.18018e+04 1.68304e+01 6.23328e+01 -8.88776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43527e+04 -1.49721e+04 -1.23378e+05 3.03781e+04 -9.30002e+04 Temperature Pressure (bar) Constr. rmsd 2.97527e+02 5.95445e+01 1.96569e-04 DD step 18169999 load imb.: force 2.2% Step Time Lambda 18170000 363400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23376e+03 1.19892e+04 9.36550e+00 5.08384e+01 -8.91333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42527e+04 -1.52155e+04 -1.23318e+05 3.02789e+04 -9.30395e+04 Temperature Pressure (bar) Constr. rmsd 2.96554e+02 6.57571e+01 1.97064e-04 DD step 18174999 load imb.: force 1.7% Step Time Lambda 18175000 363500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88219e+03 1.18963e+04 1.54260e+01 6.00271e+01 -8.90868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35343e+04 -1.49608e+04 -1.22728e+05 3.09279e+04 -9.18001e+04 Temperature Pressure (bar) Constr. rmsd 3.02911e+02 -1.33907e+02 1.96846e-04 DD step 18179999 load imb.: force 1.7% Step Time Lambda 18180000 363600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97415e+03 1.17461e+04 1.64894e+01 6.99987e+01 -8.91227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39632e+04 -1.49164e+04 -1.23196e+05 3.05661e+04 -9.26294e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 1.63297e+01 1.96391e-04 Writing checkpoint, step 18183925 at Sat Mar 7 15:49:23 2015 DD step 18184999 load imb.: force 1.8% Step Time Lambda 18185000 363700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19305e+03 1.20447e+04 1.50653e+01 7.08724e+01 -8.92303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41108e+04 -1.50442e+04 -1.23062e+05 3.03191e+04 -9.27426e+04 Temperature Pressure (bar) Constr. rmsd 2.96948e+02 2.98560e+01 1.79139e-04 DD step 18189999 load imb.: force 2.7% Step Time Lambda 18190000 363800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04673e+03 1.18905e+04 8.26350e+00 4.67194e+01 -8.90937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34415e+04 -1.49803e+04 -1.22523e+05 2.99473e+04 -9.25759e+04 Temperature Pressure (bar) Constr. rmsd 2.93307e+02 2.16962e+01 2.12597e-04 DD step 18194999 load imb.: force 2.5% Step Time Lambda 18195000 363900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23940e+03 1.19520e+04 2.21244e+01 7.81616e+01 -8.98030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35698e+04 -1.49466e+04 -1.23028e+05 3.04064e+04 -9.26213e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 1.08150e+01 1.95205e-04 DD step 18199999 load imb.: force 4.0% Step Time Lambda 18200000 364000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16389e+03 1.19981e+04 1.28791e+01 4.99609e+01 -8.95745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43320e+04 -1.51293e+04 -1.23811e+05 3.08477e+04 -9.29632e+04 Temperature Pressure (bar) Constr. rmsd 3.02125e+02 -8.42382e+01 1.90183e-04 DD step 18204999 load imb.: force 3.0% Step Time Lambda 18205000 364100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09118e+03 1.20864e+04 1.34963e+01 7.14968e+01 -8.95095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42084e+04 -1.51435e+04 -1.23599e+05 3.04235e+04 -9.31753e+04 Temperature Pressure (bar) Constr. rmsd 2.97971e+02 -1.96806e+01 1.93676e-04 DD step 18209999 load imb.: force 2.8% Step Time Lambda 18210000 364200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15180e+03 1.18793e+04 1.96911e+01 5.38662e+01 -8.92894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38432e+04 -1.49868e+04 -1.23015e+05 3.05080e+04 -9.25068e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 -1.32660e+02 1.86772e-04 DD step 18214999 load imb.: force 2.1% Step Time Lambda 18215000 364300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87875e+03 1.17868e+04 1.88965e+01 5.62581e+01 -8.97641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36730e+04 -1.49396e+04 -1.23636e+05 3.07613e+04 -9.28748e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 6.22782e+01 1.96003e-04 DD step 18219999 load imb.: force 5.2% Step Time Lambda 18220000 364400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27587e+03 1.19693e+04 3.13382e+01 3.78354e+01 -8.97876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39464e+04 -1.51774e+04 -1.23597e+05 3.10206e+04 -9.25765e+04 Temperature Pressure (bar) Constr. rmsd 3.03820e+02 5.91615e+01 2.02711e-04 DD step 18224999 load imb.: force 4.2% Step Time Lambda 18225000 364500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12347e+03 1.18726e+04 1.17448e+01 7.91125e+01 -8.97335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37844e+04 -1.50309e+04 -1.23462e+05 3.05023e+04 -9.29596e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -7.41714e+01 1.96778e-04 DD step 18229999 load imb.: force 5.1% Step Time Lambda 18230000 364600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96173e+03 1.19636e+04 2.03911e+01 5.69878e+01 -8.89090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39741e+04 -1.50966e+04 -1.22977e+05 3.07640e+04 -9.22130e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 3.75784e+01 2.03588e-04 DD step 18234999 load imb.: force 1.7% Step Time Lambda 18235000 364700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17446e+03 1.18770e+04 1.61347e+01 6.68178e+01 -8.91735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41902e+04 -1.49676e+04 -1.23197e+05 3.08708e+04 -9.23261e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 4.36304e+01 2.00101e-04 DD step 18239999 load imb.: force 2.1% Step Time Lambda 18240000 364800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17183e+03 1.17556e+04 8.91660e+00 5.56292e+01 -8.88849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39499e+04 -1.50950e+04 -1.22938e+05 3.05719e+04 -9.23659e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 3.38122e+01 2.00512e-04 DD step 18244999 load imb.: force 3.6% Step Time Lambda 18245000 364900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22221e+03 1.19458e+04 1.61003e+01 5.75182e+01 -8.96582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40576e+04 -1.51841e+04 -1.23658e+05 3.08031e+04 -9.28552e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 -5.94140e+01 2.06391e-04 DD step 18249999 load imb.: force 2.4% Step Time Lambda 18250000 365000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94970e+03 1.18334e+04 3.36102e+01 8.04496e+01 -8.89325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39818e+04 -1.50818e+04 -1.23099e+05 3.07590e+04 -9.23399e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 -3.99110e+01 1.78436e-04 DD step 18254999 load imb.: force 4.1% Step Time Lambda 18255000 365100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02654e+03 1.21235e+04 3.23064e+00 5.86128e+01 -8.92825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42733e+04 -1.50622e+04 -1.23406e+05 3.05276e+04 -9.28785e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 -1.22883e+02 1.85480e-04 DD step 18259999 load imb.: force 2.1% Step Time Lambda 18260000 365200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31944e+03 1.20440e+04 1.39342e+01 5.27080e+01 -8.95467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42485e+04 -1.51682e+04 -1.23533e+05 3.05242e+04 -9.30091e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 3.65218e+01 1.92948e-04 DD step 18264999 load imb.: force 4.0% Step Time Lambda 18265000 365300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03982e+03 1.19197e+04 8.94845e+00 3.23724e+01 -8.88424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36101e+04 -1.50669e+04 -1.22519e+05 3.05774e+04 -9.19412e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 3.66458e+01 1.92729e-04 DD step 18269999 load imb.: force 3.1% Step Time Lambda 18270000 365400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09559e+03 1.18614e+04 1.85743e+01 5.89818e+01 -8.94464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39239e+04 -1.49250e+04 -1.23261e+05 3.05274e+04 -9.27333e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 6.62043e+01 1.82822e-04 DD step 18274999 load imb.: force 3.5% Step Time Lambda 18275000 365500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16683e+03 1.17769e+04 1.99584e+01 6.98105e+01 -8.92551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40198e+04 -1.50917e+04 -1.23333e+05 3.07359e+04 -9.25972e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 1.36632e+01 2.00855e-04 DD step 18279999 load imb.: force 2.5% Step Time Lambda 18280000 365600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89730e+03 1.19331e+04 8.23903e+00 7.84000e+01 -8.97106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39601e+04 -1.48789e+04 -1.23633e+05 3.05814e+04 -9.30511e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 4.00400e+01 1.98234e-04 DD step 18284999 load imb.: force 2.2% Step Time Lambda 18285000 365700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11532e+03 1.15766e+04 1.93175e+01 5.98403e+01 -8.86429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39592e+04 -1.49517e+04 -1.22783e+05 3.06364e+04 -9.21463e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 1.70498e+01 1.88582e-04 DD step 18289999 load imb.: force 3.9% Step Time Lambda 18290000 365800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03530e+03 1.18291e+04 1.78758e+01 3.24423e+01 -8.87720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37600e+04 -1.49445e+04 -1.22562e+05 3.01969e+04 -9.23650e+04 Temperature Pressure (bar) Constr. rmsd 2.95751e+02 5.72388e+01 1.92521e-04 DD step 18294999 load imb.: force 2.9% Step Time Lambda 18295000 365900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97377e+03 1.16721e+04 1.02294e+01 5.84302e+01 -8.93169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37357e+04 -1.48651e+04 -1.23203e+05 3.04679e+04 -9.27353e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 -5.34699e+01 1.90222e-04 DD step 18299999 load imb.: force 2.7% Step Time Lambda 18300000 366000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91302e+03 1.19408e+04 1.82386e+01 6.25725e+01 -8.97826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39230e+04 -1.49482e+04 -1.23719e+05 3.06441e+04 -9.30750e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 -1.35664e+01 2.03768e-04 DD step 18304999 load imb.: force 2.1% Step Time Lambda 18305000 366100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14326e+03 1.21514e+04 2.56091e+01 5.59538e+01 -8.89356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43698e+04 -1.52549e+04 -1.23184e+05 3.04087e+04 -9.27753e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 -6.29427e+01 2.10624e-04 DD step 18309999 load imb.: force 3.6% Step Time Lambda 18310000 366200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97575e+03 1.18481e+04 1.44454e+01 7.15801e+01 -8.91599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40657e+04 -1.49357e+04 -1.23251e+05 3.10844e+04 -9.21671e+04 Temperature Pressure (bar) Constr. rmsd 3.04444e+02 1.86844e+01 2.07722e-04 DD step 18314999 load imb.: force 3.3% Step Time Lambda 18315000 366300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99117e+03 1.18122e+04 2.29210e+01 9.41435e+01 -8.96126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34600e+04 -1.50424e+04 -1.23195e+05 3.10428e+04 -9.21518e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 -9.72455e+01 2.02780e-04 DD step 18319999 load imb.: force 2.7% Step Time Lambda 18320000 366400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12616e+03 1.20396e+04 1.02324e+01 6.36602e+01 -8.95274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36599e+04 -1.50717e+04 -1.23019e+05 3.08594e+04 -9.21601e+04 Temperature Pressure (bar) Constr. rmsd 3.02240e+02 -4.29305e+01 1.91465e-04 DD step 18324999 load imb.: force 2.8% Step Time Lambda 18325000 366500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92898e+03 1.17232e+04 1.01762e+01 6.68513e+01 -8.89076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36040e+04 -1.48694e+04 -1.22652e+05 3.03194e+04 -9.23324e+04 Temperature Pressure (bar) Constr. rmsd 2.96951e+02 -4.56400e+01 1.97253e-04 DD step 18329999 load imb.: force 2.2% Step Time Lambda 18330000 366600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96190e+03 1.18335e+04 1.20369e+01 6.04540e+01 -8.98801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40878e+04 -1.50127e+04 -1.24113e+05 3.04762e+04 -9.36366e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 2.28160e+01 1.95081e-04 DD step 18334999 load imb.: force 2.4% Step Time Lambda 18335000 366700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99738e+03 1.18267e+04 1.80491e+01 7.18570e+01 -8.93012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40906e+04 -1.48935e+04 -1.23371e+05 3.07141e+04 -9.26572e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -2.12254e+01 2.08905e-04 DD step 18339999 load imb.: force 1.9% Step Time Lambda 18340000 366800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05691e+03 1.18734e+04 1.06493e+01 4.45065e+01 -8.91292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41001e+04 -1.50608e+04 -1.23305e+05 3.06624e+04 -9.26423e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 -6.30149e+01 1.96474e-04 DD step 18344999 load imb.: force 5.7% Step Time Lambda 18345000 366900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18142e+03 1.18363e+04 2.30409e+01 7.09843e+01 -8.95506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39670e+04 -1.49708e+04 -1.23377e+05 3.06282e+04 -9.27485e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 -3.45540e+01 1.99270e-04 DD step 18349999 load imb.: force 4.7% Step Time Lambda 18350000 367000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12959e+03 1.19321e+04 2.50258e+01 5.86586e+01 -8.88517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44416e+04 -1.51077e+04 -1.23256e+05 3.02494e+04 -9.30062e+04 Temperature Pressure (bar) Constr. rmsd 2.96265e+02 1.10588e+02 2.01029e-04 DD step 18354999 load imb.: force 3.3% Step Time Lambda 18355000 367100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09211e+03 1.20381e+04 1.07923e+01 4.69647e+01 -8.99118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43070e+04 -1.51184e+04 -1.24149e+05 3.12919e+04 -9.28574e+04 Temperature Pressure (bar) Constr. rmsd 3.06476e+02 3.32433e+01 2.18867e-04 DD step 18359999 load imb.: force 1.5% Step Time Lambda 18360000 367200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80251e+03 1.20016e+04 1.19463e+01 5.33229e+01 -8.87102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39528e+04 -1.49195e+04 -1.22713e+05 3.09340e+04 -9.17790e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 -5.19940e+01 2.02222e-04 DD step 18364999 load imb.: force 2.4% Step Time Lambda 18365000 367300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06865e+03 1.20483e+04 2.13854e+01 6.62787e+01 -8.97541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37320e+04 -1.51916e+04 -1.23473e+05 3.06702e+04 -9.28029e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 -4.95840e+01 1.92327e-04 DD step 18369999 load imb.: force 3.5% Step Time Lambda 18370000 367400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07707e+03 1.17923e+04 1.10017e+01 4.96692e+01 -8.97374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33466e+04 -1.48369e+04 -1.22991e+05 3.06993e+04 -9.22915e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 -3.41228e+01 1.96646e-04 DD step 18374999 load imb.: force 2.3% Step Time Lambda 18375000 367500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20461e+03 1.18443e+04 2.63607e+01 6.99544e+01 -9.01515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43171e+04 -1.51617e+04 -1.24485e+05 3.05136e+04 -9.39715e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 -4.95056e+01 1.92989e-04 DD step 18379999 load imb.: force 3.3% Step Time Lambda 18380000 367600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05611e+03 1.15090e+04 1.19099e+01 7.54950e+01 -8.90397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34984e+04 -1.48753e+04 -1.22761e+05 3.04702e+04 -9.22907e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 1.93568e+01 1.89317e-04 Writing checkpoint, step 18383270 at Sat Mar 7 16:04:23 2015 DD step 18384999 load imb.: force 3.6% Step Time Lambda 18385000 367700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06329e+03 1.18842e+04 1.82817e+01 9.81192e+01 -8.93789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39231e+04 -1.49664e+04 -1.23205e+05 3.10281e+04 -9.21764e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 -5.53567e+01 1.97040e-04 DD step 18389999 load imb.: force 2.9% Step Time Lambda 18390000 367800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07855e+03 1.19635e+04 1.90190e+01 6.65592e+01 -8.95051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36750e+04 -1.49702e+04 -1.23023e+05 3.08677e+04 -9.21550e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 -3.81200e+01 1.85856e-04 DD step 18394999 load imb.: force 2.5% Step Time Lambda 18395000 367900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99099e+03 1.19857e+04 1.83404e+01 5.83714e+01 -8.94629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40622e+04 -1.49774e+04 -1.23449e+05 3.04620e+04 -9.29871e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 -1.76138e+01 1.92835e-04 DD step 18399999 load imb.: force 2.2% Step Time Lambda 18400000 368000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17734e+03 1.17511e+04 1.22265e+01 6.03002e+01 -8.87708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34728e+04 -1.50060e+04 -1.22249e+05 3.03665e+04 -9.18822e+04 Temperature Pressure (bar) Constr. rmsd 2.97412e+02 8.63726e+01 1.98786e-04 DD step 18404999 load imb.: force 1.9% Step Time Lambda 18405000 368100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09691e+03 1.16795e+04 1.72426e+01 7.01875e+01 -8.94865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36008e+04 -1.49537e+04 -1.23177e+05 3.04928e+04 -9.26843e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 3.43657e+01 1.97294e-04 DD step 18409999 load imb.: force 2.6% Step Time Lambda 18410000 368200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88710e+03 1.19072e+04 1.81044e+01 5.90737e+01 -8.87232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41636e+04 -1.50934e+04 -1.23109e+05 3.07101e+04 -9.23987e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 -7.25023e+01 1.88592e-04 DD step 18414999 load imb.: force 4.0% Step Time Lambda 18415000 368300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03711e+03 1.18260e+04 1.83902e+01 5.84117e+01 -8.97027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33632e+04 -1.49179e+04 -1.23044e+05 3.06265e+04 -9.24174e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 -9.17014e+01 1.90927e-04 DD step 18419999 load imb.: force 2.6% Step Time Lambda 18420000 368400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04385e+03 1.18529e+04 1.21577e+01 5.18371e+01 -8.96569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35333e+04 -1.50383e+04 -1.23268e+05 3.05351e+04 -9.27327e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 1.01174e+02 2.07777e-04 DD step 18424999 load imb.: force 4.7% Step Time Lambda 18425000 368500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85034e+03 1.21175e+04 1.51749e+01 7.95299e+01 -8.92846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38166e+04 -1.51278e+04 -1.23167e+05 3.03461e+04 -9.28204e+04 Temperature Pressure (bar) Constr. rmsd 2.97213e+02 -1.21974e+02 1.94264e-04 DD step 18429999 load imb.: force 2.3% Step Time Lambda 18430000 368600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03610e+03 1.20244e+04 2.22367e+01 5.85215e+01 -8.87826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43044e+04 -1.50408e+04 -1.22986e+05 3.08183e+04 -9.21681e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 5.27896e+01 1.96433e-04 DD step 18434999 load imb.: force 2.1% Step Time Lambda 18435000 368700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97900e+03 1.20094e+04 1.23050e+01 5.65211e+01 -8.88855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43146e+04 -1.51125e+04 -1.23255e+05 3.08112e+04 -9.24442e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 -3.57648e+00 2.01814e-04 DD step 18439999 load imb.: force 3.1% Step Time Lambda 18440000 368800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20298e+03 1.20211e+04 1.53945e+01 5.16357e+01 -8.87969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.51413e+04 -1.22638e+05 3.10780e+04 -9.15604e+04 Temperature Pressure (bar) Constr. rmsd 3.04381e+02 1.41414e+01 1.97478e-04 DD step 18444999 load imb.: force 3.2% Step Time Lambda 18445000 368900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97879e+03 1.16031e+04 1.63073e+01 6.31669e+01 -8.91173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35419e+04 -1.48988e+04 -1.22897e+05 3.08233e+04 -9.20733e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 -6.36072e+01 1.93107e-04 DD step 18449999 load imb.: force 2.8% Step Time Lambda 18450000 369000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13155e+03 1.21209e+04 2.53519e+01 5.93229e+01 -8.89608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39661e+04 -1.51604e+04 -1.22750e+05 3.08612e+04 -9.18890e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 -8.27483e+00 1.93848e-04 DD step 18454999 load imb.: force 2.1% Step Time Lambda 18455000 369100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03479e+03 1.18153e+04 1.80494e+01 5.64606e+01 -8.91476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36055e+04 -1.48847e+04 -1.22713e+05 3.03495e+04 -9.23637e+04 Temperature Pressure (bar) Constr. rmsd 2.97247e+02 -3.99581e+01 1.89822e-04 DD step 18459999 load imb.: force 4.0% Step Time Lambda 18460000 369200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88028e+03 1.19162e+04 2.53450e+01 7.22328e+01 -8.88853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40524e+04 -1.50369e+04 -1.23081e+05 3.08183e+04 -9.22623e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 2.97940e+01 1.96819e-04 DD step 18464999 load imb.: force 1.7% Step Time Lambda 18465000 369300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00208e+03 1.17663e+04 7.56656e+00 6.94749e+01 -8.93825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39026e+04 -1.49369e+04 -1.23377e+05 3.01412e+04 -9.32353e+04 Temperature Pressure (bar) Constr. rmsd 2.95207e+02 -1.34479e+01 1.79975e-04 DD step 18469999 load imb.: force 1.9% Step Time Lambda 18470000 369400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14396e+03 1.17821e+04 1.75372e+01 6.24179e+01 -8.94972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34333e+04 -1.49414e+04 -1.22866e+05 3.07966e+04 -9.20693e+04 Temperature Pressure (bar) Constr. rmsd 3.01625e+02 -7.51638e+01 1.96531e-04 DD step 18474999 load imb.: force 2.1% Step Time Lambda 18475000 369500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12254e+03 1.19298e+04 3.24036e+01 6.82430e+01 -8.93873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44726e+04 -1.51226e+04 -1.23830e+05 3.03099e+04 -9.35197e+04 Temperature Pressure (bar) Constr. rmsd 2.96858e+02 -5.81790e+00 1.98540e-04 DD step 18479999 load imb.: force 4.2% Step Time Lambda 18480000 369600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01337e+03 1.16927e+04 4.58673e+00 5.27319e+01 -8.98451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40419e+04 -1.49420e+04 -1.24066e+05 3.07962e+04 -9.32694e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 -2.34541e+01 1.92363e-04 DD step 18484999 load imb.: force 3.2% Step Time Lambda 18485000 369700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04602e+03 1.18625e+04 2.21887e+01 6.18582e+01 -8.88160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42701e+04 -1.50587e+04 -1.23152e+05 3.02620e+04 -9.28902e+04 Temperature Pressure (bar) Constr. rmsd 2.96389e+02 1.85164e+02 1.91427e-04 DD step 18489999 load imb.: force 4.2% Step Time Lambda 18490000 369800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07662e+03 1.20628e+04 1.83358e+01 7.57234e+01 -8.94848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44042e+04 -1.50961e+04 -1.23752e+05 3.08105e+04 -9.29411e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 3.99307e+01 1.91215e-04 DD step 18494999 load imb.: force 2.4% Step Time Lambda 18495000 369900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95042e+03 1.20696e+04 1.23637e+01 6.44119e+01 -8.92786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44879e+04 -1.50727e+04 -1.23742e+05 3.06375e+04 -9.31049e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 8.52734e+01 1.92452e-04 DD step 18499999 load imb.: force 4.4% Step Time Lambda 18500000 370000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06046e+03 1.16580e+04 2.23688e+01 4.40242e+01 -8.94012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38295e+04 -1.50027e+04 -1.23449e+05 3.07618e+04 -9.26867e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 8.68549e+01 1.90029e-04 DD step 18504999 load imb.: force 3.2% Step Time Lambda 18505000 370100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91072e+03 1.20934e+04 1.92446e+01 5.92726e+01 -8.92358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44475e+04 -1.50891e+04 -1.23690e+05 3.06208e+04 -9.30689e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 5.73836e+01 1.90612e-04 DD step 18509999 load imb.: force 1.9% Step Time Lambda 18510000 370200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21690e+03 1.17818e+04 2.28841e+01 5.56359e+01 -8.94692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38421e+04 -1.50793e+04 -1.23314e+05 3.13291e+04 -9.19844e+04 Temperature Pressure (bar) Constr. rmsd 3.06840e+02 3.13072e+01 2.00159e-04 DD step 18514999 load imb.: force 3.0% Step Time Lambda 18515000 370300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19422e+03 1.20055e+04 1.09884e+01 5.36735e+01 -8.92248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49642e+04 -1.51707e+04 -1.24095e+05 3.07046e+04 -9.33907e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 3.42899e+01 2.01489e-04 DD step 18519999 load imb.: force 2.5% Step Time Lambda 18520000 370400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97457e+03 1.20433e+04 1.26073e+01 6.79086e+01 -8.95651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32646e+04 -1.51027e+04 -1.22834e+05 3.09172e+04 -9.19169e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 -9.52308e+01 2.03961e-04 DD step 18524999 load imb.: force 2.5% Step Time Lambda 18525000 370500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09753e+03 1.20248e+04 1.12527e+01 6.10861e+01 -8.97010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38859e+04 -1.50819e+04 -1.23474e+05 3.05228e+04 -9.29513e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 -1.15007e+02 2.08734e-04 DD step 18529999 load imb.: force 4.3% Step Time Lambda 18530000 370600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13530e+03 1.20377e+04 9.37398e+00 7.81215e+01 -8.92530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44262e+04 -1.51424e+04 -1.23561e+05 3.07440e+04 -9.28170e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 -1.54543e+01 1.96382e-04 DD step 18534999 load imb.: force 2.5% Step Time Lambda 18535000 370700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89642e+03 1.17719e+04 1.94069e+01 5.31244e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39837e+04 -1.49373e+04 -1.23430e+05 3.03448e+04 -9.30851e+04 Temperature Pressure (bar) Constr. rmsd 2.97200e+02 -3.94785e+01 1.95077e-04 DD step 18539999 load imb.: force 3.8% Step Time Lambda 18540000 370800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.21309e+04 1.07974e+01 6.87378e+01 -8.96486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43103e+04 -1.49298e+04 -1.23636e+05 3.08333e+04 -9.28030e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -5.12591e+01 2.05491e-04 DD step 18544999 load imb.: force 5.1% Step Time Lambda 18545000 370900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15130e+03 1.19962e+04 2.26016e+01 7.62313e+01 -8.93824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43304e+04 -1.50427e+04 -1.23509e+05 3.04267e+04 -9.30825e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 -4.51674e+01 1.96692e-04 DD step 18549999 load imb.: force 3.4% Step Time Lambda 18550000 371000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13789e+03 1.18086e+04 1.23641e+01 6.95023e+01 -8.93589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35178e+04 -1.49767e+04 -1.22825e+05 3.11559e+04 -9.16691e+04 Temperature Pressure (bar) Constr. rmsd 3.05145e+02 1.52033e+01 2.02976e-04 DD step 18554999 load imb.: force 2.7% Step Time Lambda 18555000 371100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01903e+03 1.20223e+04 8.94093e+00 4.82005e+01 -8.96186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41712e+04 -1.50594e+04 -1.23751e+05 3.07107e+04 -9.30399e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 -2.11986e+01 2.04083e-04 DD step 18559999 load imb.: force 3.9% Step Time Lambda 18560000 371200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93944e+03 1.17352e+04 1.95530e+01 6.77325e+01 -8.94728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38803e+04 -1.49002e+04 -1.23491e+05 3.13148e+04 -9.21765e+04 Temperature Pressure (bar) Constr. rmsd 3.06700e+02 -4.76591e+01 2.09104e-04 DD step 18564999 load imb.: force 2.5% Step Time Lambda 18565000 371300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04132e+03 1.19732e+04 1.82489e+01 4.91123e+01 -8.93676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30328e+04 -1.49396e+04 -1.22258e+05 3.04558e+04 -9.18023e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 -5.87277e+01 1.91091e-04 DD step 18569999 load imb.: force 3.1% Step Time Lambda 18570000 371400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02848e+03 1.18373e+04 1.31624e+01 4.94080e+01 -8.95380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39966e+04 -1.49877e+04 -1.23594e+05 3.08171e+04 -9.27769e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 -5.41660e+01 1.84742e-04 DD step 18574999 load imb.: force 3.6% Step Time Lambda 18575000 371500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15158e+03 1.19704e+04 2.02360e+01 5.52241e+01 -8.96776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.50674e+04 -1.24010e+05 3.10345e+04 -9.29751e+04 Temperature Pressure (bar) Constr. rmsd 3.03955e+02 4.65426e+01 2.02841e-04 DD step 18579999 load imb.: force 2.5% Step Time Lambda 18580000 371600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19076e+03 1.18819e+04 1.22709e+01 7.51875e+01 -8.92755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35234e+04 -1.50824e+04 -1.22721e+05 3.00750e+04 -9.26461e+04 Temperature Pressure (bar) Constr. rmsd 2.94558e+02 1.41928e+01 2.01252e-04 Writing checkpoint, step 18582635 at Sat Mar 7 16:19:23 2015 DD step 18584999 load imb.: force 2.9% Step Time Lambda 18585000 371700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93075e+03 1.18483e+04 1.42977e+01 4.72890e+01 -8.95510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36400e+04 -1.49065e+04 -1.23257e+05 3.07538e+04 -9.25031e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 -9.08765e+01 2.06725e-04 DD step 18589999 load imb.: force 3.2% Step Time Lambda 18590000 371800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12717e+03 1.16241e+04 2.23133e+01 1.01250e+02 -8.92931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32597e+04 -1.48451e+04 -1.22523e+05 3.07717e+04 -9.17513e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -6.19796e+01 1.96421e-04 DD step 18594999 load imb.: force 2.3% Step Time Lambda 18595000 371900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96710e+03 1.20563e+04 7.26192e+00 7.72251e+01 -8.91282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38529e+04 -1.50064e+04 -1.22880e+05 3.07085e+04 -9.21711e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 -7.28789e+01 2.01322e-04 DD step 18599999 load imb.: force 3.5% Step Time Lambda 18600000 372000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07601e+03 1.19891e+04 2.61150e+01 5.30000e+01 -8.90391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42215e+04 -1.50151e+04 -1.23131e+05 3.09189e+04 -9.22125e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 1.10650e+01 1.97492e-04 DD step 18604999 load imb.: force 1.8% Step Time Lambda 18605000 372100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95750e+03 1.19340e+04 1.86139e+01 6.74337e+01 -8.94676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37755e+04 -1.50789e+04 -1.23344e+05 3.07537e+04 -9.25907e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -3.21326e+01 1.94314e-04 DD step 18609999 load imb.: force 2.9% Step Time Lambda 18610000 372200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03630e+03 1.20473e+04 9.97856e+00 4.89361e+01 -8.92093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40096e+04 -1.51403e+04 -1.23217e+05 3.05740e+04 -9.26427e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 2.88317e+01 1.82274e-04 DD step 18614999 load imb.: force 1.3% Step Time Lambda 18615000 372300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09904e+03 1.19420e+04 1.06743e+01 7.65814e+01 -9.00648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34367e+04 -1.50546e+04 -1.23428e+05 3.09734e+04 -9.24544e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 -3.03329e+01 2.04210e-04 DD step 18619999 load imb.: force 2.6% Step Time Lambda 18620000 372400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96861e+03 1.20359e+04 1.16054e+01 5.97418e+01 -8.97164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38055e+04 -1.50326e+04 -1.23479e+05 3.09560e+04 -9.25228e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 2.84149e+01 1.90813e-04 DD step 18624999 load imb.: force 1.6% Step Time Lambda 18625000 372500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96392e+03 1.17629e+04 1.36204e+01 5.89477e+01 -8.91106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39705e+04 -1.50070e+04 -1.23289e+05 3.04946e+04 -9.27941e+04 Temperature Pressure (bar) Constr. rmsd 2.98667e+02 -7.75572e+00 1.89870e-04 DD step 18629999 load imb.: force 4.0% Step Time Lambda 18630000 372600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03653e+03 1.17793e+04 8.18579e+00 5.38656e+01 -8.97069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.49450e+04 -1.23765e+05 3.06989e+04 -9.30662e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 -4.68946e+01 1.97154e-04 DD step 18634999 load imb.: force 0.9% Step Time Lambda 18635000 372700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89731e+03 1.17873e+04 1.26949e+01 6.06012e+01 -8.95146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37426e+04 -1.49218e+04 -1.23421e+05 3.10979e+04 -9.23233e+04 Temperature Pressure (bar) Constr. rmsd 3.04576e+02 3.04692e+01 2.09014e-04 DD step 18639999 load imb.: force 3.5% Step Time Lambda 18640000 372800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93396e+03 1.20136e+04 1.41991e+01 4.84146e+01 -8.97741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42942e+04 -1.50296e+04 -1.24088e+05 3.06766e+04 -9.34111e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -4.72183e+01 2.03749e-04 DD step 18644999 load imb.: force 4.0% Step Time Lambda 18645000 372900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16396e+03 1.16542e+04 9.65965e+00 5.91186e+01 -8.96411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32014e+04 -1.48402e+04 -1.22796e+05 3.05584e+04 -9.22373e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 1.15670e+02 1.91065e-04 DD step 18649999 load imb.: force 2.3% Step Time Lambda 18650000 373000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98561e+03 1.20309e+04 1.95656e+01 4.72452e+01 -8.96548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46214e+04 -1.51996e+04 -1.24392e+05 3.03505e+04 -9.40420e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 -1.90959e+01 2.08836e-04 DD step 18654999 load imb.: force 2.7% Step Time Lambda 18655000 373100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98446e+03 1.20905e+04 1.01588e+01 4.42886e+01 -8.95944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39011e+04 -1.50440e+04 -1.23410e+05 3.04094e+04 -9.30006e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 2.89542e+01 1.82822e-04 DD step 18659999 load imb.: force 4.0% Step Time Lambda 18660000 373200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86520e+03 1.21431e+04 1.41406e+01 5.47017e+01 -8.93225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42263e+04 -1.50468e+04 -1.23518e+05 3.06599e+04 -9.28585e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 4.33932e+01 1.97820e-04 DD step 18664999 load imb.: force 3.4% Step Time Lambda 18665000 373300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11646e+03 1.18173e+04 1.95387e+01 5.68849e+01 -8.99664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45595e+04 -1.50411e+04 -1.24557e+05 3.05442e+04 -9.40126e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 4.03528e+01 2.02517e-04 DD step 18669999 load imb.: force 1.8% Step Time Lambda 18670000 373400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89469e+03 1.20590e+04 1.87297e+01 6.59076e+01 -8.92749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42102e+04 -1.49283e+04 -1.23375e+05 3.04188e+04 -9.29563e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 -8.39904e+00 1.96276e-04 DD step 18674999 load imb.: force 3.3% Step Time Lambda 18675000 373500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13082e+03 1.18977e+04 2.30583e+01 6.66096e+01 -8.94751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40497e+04 -1.50468e+04 -1.23453e+05 3.03735e+04 -9.30799e+04 Temperature Pressure (bar) Constr. rmsd 2.97481e+02 1.50216e+02 1.96342e-04 DD step 18679999 load imb.: force 3.7% Step Time Lambda 18680000 373600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12564e+03 1.19283e+04 1.07580e+01 6.83931e+01 -8.92458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45781e+04 -1.52206e+04 -1.23911e+05 3.09109e+04 -9.30005e+04 Temperature Pressure (bar) Constr. rmsd 3.02745e+02 1.27659e+02 1.94224e-04 DD step 18684999 load imb.: force 1.8% Step Time Lambda 18685000 373700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11493e+03 1.18404e+04 1.34864e+01 7.07702e+01 -8.94081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47510e+04 -1.50982e+04 -1.24218e+05 3.01055e+04 -9.41122e+04 Temperature Pressure (bar) Constr. rmsd 2.94857e+02 1.34526e+02 1.90132e-04 DD step 18689999 load imb.: force 2.1% Step Time Lambda 18690000 373800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21584e+03 1.20078e+04 2.48353e+01 6.63111e+01 -8.93270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38862e+04 -1.49958e+04 -1.22894e+05 3.05459e+04 -9.23483e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 5.33572e+01 1.98932e-04 DD step 18694999 load imb.: force 2.0% Step Time Lambda 18695000 373900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14159e+03 1.18157e+04 1.83452e+01 5.22670e+01 -8.89192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.51002e+04 -1.23530e+05 3.03494e+04 -9.31808e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 -3.07890e+01 2.10999e-04 DD step 18699999 load imb.: force 3.6% Step Time Lambda 18700000 374000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13292e+03 1.20114e+04 1.35966e+01 4.94932e+01 -8.91017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36799e+04 -1.49200e+04 -1.22494e+05 3.08384e+04 -9.16558e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 3.28634e+01 1.97783e-04 DD step 18704999 load imb.: force 2.2% Step Time Lambda 18705000 374100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98556e+03 1.19482e+04 2.02029e+01 7.53550e+01 -8.98392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45066e+04 -1.48252e+04 -1.24142e+05 3.06739e+04 -9.34677e+04 Temperature Pressure (bar) Constr. rmsd 3.00424e+02 1.15062e+02 1.97789e-04 DD step 18709999 load imb.: force 3.2% Step Time Lambda 18710000 374200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88092e+03 1.16379e+04 1.71120e+01 8.10482e+01 -8.85079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39574e+04 -1.48728e+04 -1.22721e+05 3.07951e+04 -9.19260e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 3.24148e+00 1.98706e-04 DD step 18714999 load imb.: force 2.7% Step Time Lambda 18715000 374300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07336e+03 1.18916e+04 8.70518e+00 5.64494e+01 -8.96868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40781e+04 -1.51573e+04 -1.23892e+05 3.08630e+04 -9.30291e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 7.20568e+01 1.89820e-04 DD step 18719999 load imb.: force 1.6% Step Time Lambda 18720000 374400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07184e+03 1.19879e+04 1.97011e+01 5.25770e+01 -8.87936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41458e+04 -1.51974e+04 -1.23005e+05 3.02875e+04 -9.27172e+04 Temperature Pressure (bar) Constr. rmsd 2.96639e+02 -1.96397e+01 1.97548e-04 DD step 18724999 load imb.: force 2.9% Step Time Lambda 18725000 374500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03675e+03 1.19583e+04 1.03487e+01 6.76564e+01 -8.91466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35103e+04 -1.50908e+04 -1.22675e+05 3.11382e+04 -9.15364e+04 Temperature Pressure (bar) Constr. rmsd 3.04971e+02 6.64026e+01 1.87723e-04 DD step 18729999 load imb.: force 3.5% Step Time Lambda 18730000 374600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03678e+03 1.22135e+04 1.99856e+01 5.71886e+01 -8.92014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38894e+04 -1.50851e+04 -1.22848e+05 3.08189e+04 -9.20296e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -1.28368e+01 2.02558e-04 DD step 18734999 load imb.: force 3.3% Step Time Lambda 18735000 374700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06575e+03 1.18168e+04 1.98687e+01 7.99065e+01 -8.90982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36350e+04 -1.50164e+04 -1.22767e+05 2.99862e+04 -9.27811e+04 Temperature Pressure (bar) Constr. rmsd 2.93688e+02 -8.23838e+00 1.97744e-04 DD step 18739999 load imb.: force 2.8% Step Time Lambda 18740000 374800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10704e+03 1.19562e+04 8.08658e+00 5.59683e+01 -8.88957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.51871e+04 -1.22947e+05 3.02577e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 2.96347e+02 9.65783e+00 1.89104e-04 DD step 18744999 load imb.: force 3.3% Step Time Lambda 18745000 374900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08082e+03 1.19618e+04 1.44820e+01 5.25462e+01 -8.93454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39554e+04 -1.52130e+04 -1.23404e+05 3.09524e+04 -9.24517e+04 Temperature Pressure (bar) Constr. rmsd 3.03152e+02 -1.34947e+02 1.98965e-04 DD step 18749999 load imb.: force 3.3% Step Time Lambda 18750000 375000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94087e+03 1.18091e+04 6.95689e+00 6.81383e+01 -8.90418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42960e+04 -1.49879e+04 -1.23501e+05 3.08131e+04 -9.26875e+04 Temperature Pressure (bar) Constr. rmsd 3.01786e+02 -7.33601e+01 1.96096e-04 DD step 18754999 load imb.: force 1.2% Step Time Lambda 18755000 375100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95565e+03 1.18686e+04 1.98807e+01 7.63314e+01 -8.92996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38933e+04 -1.48656e+04 -1.23138e+05 3.02023e+04 -9.29358e+04 Temperature Pressure (bar) Constr. rmsd 2.95804e+02 1.37231e+01 1.86267e-04 DD step 18759999 load imb.: force 3.9% Step Time Lambda 18760000 375200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10241e+03 1.19137e+04 1.66127e+01 5.58968e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37293e+04 -1.51181e+04 -1.23014e+05 3.09138e+04 -9.21002e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 -1.43308e+01 1.97211e-04 DD step 18764999 load imb.: force 2.3% Step Time Lambda 18765000 375300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14345e+03 1.17373e+04 2.07028e+01 6.42532e+01 -8.91949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36731e+04 -1.49157e+04 -1.22818e+05 3.12514e+04 -9.15665e+04 Temperature Pressure (bar) Constr. rmsd 3.06080e+02 -4.35380e+01 1.98917e-04 DD step 18769999 load imb.: force 3.7% Step Time Lambda 18770000 375400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09386e+03 1.18849e+04 3.41058e+01 6.86673e+01 -8.95489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41620e+04 -1.50716e+04 -1.23701e+05 3.02311e+04 -9.34699e+04 Temperature Pressure (bar) Constr. rmsd 2.96087e+02 -2.13147e+01 1.91129e-04 DD step 18774999 load imb.: force 3.4% Step Time Lambda 18775000 375500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93178e+03 1.17920e+04 2.68963e+01 8.12840e+01 -8.92931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42208e+04 -1.48227e+04 -1.23505e+05 3.05863e+04 -9.29184e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 4.36630e+00 1.95194e-04 DD step 18779999 load imb.: force 1.4% Step Time Lambda 18780000 375600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03563e+03 1.18935e+04 3.52262e+01 6.99332e+01 -8.88075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39497e+04 -1.50599e+04 -1.22783e+05 3.13774e+04 -9.14053e+04 Temperature Pressure (bar) Constr. rmsd 3.07314e+02 3.31382e+01 1.96778e-04 Writing checkpoint, step 18781920 at Sat Mar 7 16:34:23 2015 DD step 18784999 load imb.: force 3.2% Step Time Lambda 18785000 375700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15438e+03 1.19154e+04 1.67708e+01 6.52646e+01 -8.90715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38935e+04 -1.50626e+04 -1.22876e+05 3.10302e+04 -9.18456e+04 Temperature Pressure (bar) Constr. rmsd 3.03913e+02 -4.14104e+01 2.01678e-04 DD step 18789999 load imb.: force 2.0% Step Time Lambda 18790000 375800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01013e+03 1.19265e+04 2.20936e+01 4.40804e+01 -8.98270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39080e+04 -1.49299e+04 -1.23662e+05 3.11197e+04 -9.25424e+04 Temperature Pressure (bar) Constr. rmsd 3.04790e+02 -1.10557e+02 1.96229e-04 DD step 18794999 load imb.: force 1.4% Step Time Lambda 18795000 375900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97902e+03 1.16796e+04 2.57327e+01 3.63829e+01 -8.89912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40468e+04 -1.49434e+04 -1.23261e+05 3.09832e+04 -9.22773e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 3.33384e+01 2.15770e-04 DD step 18799999 load imb.: force 1.6% Step Time Lambda 18800000 376000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05779e+03 1.17177e+04 1.88875e+01 7.03760e+01 -8.91034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34610e+04 -1.50625e+04 -1.22762e+05 3.07634e+04 -9.19987e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 6.04434e+00 1.95130e-04 DD step 18804999 load imb.: force 2.0% Step Time Lambda 18805000 376100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07026e+03 1.21281e+04 1.99610e+01 1.02561e+02 -8.89407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46904e+04 -1.51735e+04 -1.23484e+05 3.09527e+04 -9.25310e+04 Temperature Pressure (bar) Constr. rmsd 3.03154e+02 1.15745e+01 1.94387e-04 DD step 18809999 load imb.: force 3.8% Step Time Lambda 18810000 376200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04807e+03 1.18565e+04 2.48123e+01 7.64930e+01 -8.92817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38402e+04 -1.50887e+04 -1.23205e+05 3.03844e+04 -9.28203e+04 Temperature Pressure (bar) Constr. rmsd 2.97588e+02 -3.69889e+01 1.87034e-04 DD step 18814999 load imb.: force 3.0% Step Time Lambda 18815000 376300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88051e+03 1.18755e+04 3.23094e+01 4.54158e+01 -8.98402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.49351e+04 -1.24110e+05 3.08124e+04 -9.32977e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 -4.39102e+01 1.95639e-04 DD step 18819999 load imb.: force 3.3% Step Time Lambda 18820000 376400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20014e+03 1.22092e+04 1.32970e+01 5.75528e+01 -8.95401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44032e+04 -1.51637e+04 -1.23627e+05 3.02765e+04 -9.33504e+04 Temperature Pressure (bar) Constr. rmsd 2.96532e+02 -3.56019e+01 2.06647e-04 DD step 18824999 load imb.: force 2.6% Step Time Lambda 18825000 376500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02623e+03 1.17752e+04 2.90194e+01 5.48974e+01 -8.94431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38645e+04 -1.50414e+04 -1.23464e+05 3.03180e+04 -9.31456e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 7.15008e+01 1.94166e-04 DD step 18829999 load imb.: force 2.6% Step Time Lambda 18830000 376600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01115e+03 1.19504e+04 2.17886e+01 5.89733e+01 -8.92136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38387e+04 -1.49258e+04 -1.22936e+05 3.07787e+04 -9.21570e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -5.55425e+01 1.82427e-04 DD step 18834999 load imb.: force 2.1% Step Time Lambda 18835000 376700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09457e+03 1.18476e+04 1.56125e+01 7.03208e+01 -8.92705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42793e+04 -1.50590e+04 -1.23581e+05 3.01071e+04 -9.34736e+04 Temperature Pressure (bar) Constr. rmsd 2.94872e+02 -2.34800e+01 1.82565e-04 DD step 18839999 load imb.: force 0.8% Step Time Lambda 18840000 376800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09291e+03 1.20246e+04 1.55381e+01 5.41024e+01 -8.90725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39595e+04 -1.50980e+04 -1.22943e+05 3.10177e+04 -9.19251e+04 Temperature Pressure (bar) Constr. rmsd 3.03791e+02 -2.01688e+01 2.03193e-04 DD step 18844999 load imb.: force 3.6% Step Time Lambda 18845000 376900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98287e+03 1.19414e+04 1.22100e+01 7.20837e+01 -8.90028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43830e+04 -1.51840e+04 -1.23561e+05 3.09277e+04 -9.26335e+04 Temperature Pressure (bar) Constr. rmsd 3.02909e+02 -4.07794e+01 1.97911e-04 DD step 18849999 load imb.: force 2.5% Step Time Lambda 18850000 377000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12501e+03 1.17362e+04 1.65034e+01 8.05079e+01 -8.91481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38195e+04 -1.50385e+04 -1.23048e+05 3.02746e+04 -9.27732e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 1.02394e+01 2.02819e-04 DD step 18854999 load imb.: force 3.2% Step Time Lambda 18855000 377100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96835e+03 1.18120e+04 2.58136e+01 5.27575e+01 -8.88215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38024e+04 -1.49907e+04 -1.22756e+05 2.99279e+04 -9.28278e+04 Temperature Pressure (bar) Constr. rmsd 2.93117e+02 -1.02933e+02 1.89912e-04 DD step 18859999 load imb.: force 2.2% Step Time Lambda 18860000 377200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16098e+03 1.20147e+04 1.47487e+01 5.50805e+01 -8.95701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40234e+04 -1.50997e+04 -1.23448e+05 3.10860e+04 -9.23617e+04 Temperature Pressure (bar) Constr. rmsd 3.04460e+02 7.02044e+01 1.85654e-04 DD step 18864999 load imb.: force 4.0% Step Time Lambda 18865000 377300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89017e+03 1.20553e+04 1.03489e+01 5.40549e+01 -8.94445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40316e+04 -1.49977e+04 -1.23464e+05 3.08139e+04 -9.26501e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -4.31260e+01 2.03703e-04 DD step 18869999 load imb.: force 2.0% Step Time Lambda 18870000 377400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25788e+03 1.20400e+04 1.72794e+01 6.37471e+01 -9.01022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+04 -1.51629e+04 -1.24193e+05 3.01835e+04 -9.40098e+04 Temperature Pressure (bar) Constr. rmsd 2.95620e+02 -2.70005e+01 2.11283e-04 DD step 18874999 load imb.: force 1.7% Step Time Lambda 18875000 377500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95640e+03 1.19506e+04 8.21473e+00 5.91666e+01 -8.95120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35117e+04 -1.50242e+04 -1.23074e+05 3.06067e+04 -9.24668e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 6.00742e+01 2.02716e-04 DD step 18879999 load imb.: force 1.7% Step Time Lambda 18880000 377600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11297e+03 1.18741e+04 2.33244e+01 5.16210e+01 -8.97083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41223e+04 -1.51273e+04 -1.23896e+05 3.07851e+04 -9.31107e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 6.70037e+01 2.00392e-04 DD step 18884999 load imb.: force 1.6% Step Time Lambda 18885000 377700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02242e+03 1.18114e+04 1.65324e+01 4.52883e+01 -8.93337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35905e+04 -1.50623e+04 -1.23091e+05 3.05774e+04 -9.25136e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -5.33508e+00 1.99327e-04 DD step 18889999 load imb.: force 1.3% Step Time Lambda 18890000 377800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19706e+03 1.16139e+04 2.39543e+01 5.32024e+01 -8.96867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33006e+04 -1.48946e+04 -1.22994e+05 3.04538e+04 -9.25399e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 -7.06902e+01 1.93524e-04 DD step 18894999 load imb.: force 2.1% Step Time Lambda 18895000 377900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06648e+03 1.19471e+04 1.48760e+01 6.67734e+01 -8.90624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47262e+04 -1.50160e+04 -1.23709e+05 3.02490e+04 -9.34605e+04 Temperature Pressure (bar) Constr. rmsd 2.96262e+02 6.35761e+00 2.04500e-04 DD step 18899999 load imb.: force 2.0% Step Time Lambda 18900000 378000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08733e+03 1.17811e+04 9.43588e+00 6.92369e+01 -8.91272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37800e+04 -1.50656e+04 -1.23026e+05 3.07688e+04 -9.22569e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -8.71758e+00 2.06208e-04 DD step 18904999 load imb.: force 1.9% Step Time Lambda 18905000 378100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05541e+03 1.19661e+04 2.21437e+01 6.54674e+01 -8.89581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41018e+04 -1.50305e+04 -1.22981e+05 3.08975e+04 -9.20838e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 -4.21357e+01 1.90033e-04 DD step 18909999 load imb.: force 2.5% Step Time Lambda 18910000 378200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79090e+03 1.18646e+04 1.91544e+01 7.01417e+01 -8.90669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41730e+04 -1.49067e+04 -1.23402e+05 3.04714e+04 -9.29305e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 2.13845e+01 1.93727e-04 DD step 18914999 load imb.: force 3.6% Step Time Lambda 18915000 378300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16307e+03 1.19428e+04 1.58770e+01 6.63694e+01 -8.96866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38665e+04 -1.49684e+04 -1.23333e+05 3.07475e+04 -9.25858e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 -2.75368e+00 2.13678e-04 DD step 18919999 load imb.: force 1.5% Step Time Lambda 18920000 378400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23075e+03 1.18378e+04 4.28859e+01 6.04793e+01 -8.92098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32532e+04 -1.50071e+04 -1.22298e+05 3.10266e+04 -9.12717e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 5.40684e+01 1.98223e-04 DD step 18924999 load imb.: force 2.6% Step Time Lambda 18925000 378500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07701e+03 1.17577e+04 2.05233e+01 5.37122e+01 -8.93252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45429e+04 -1.48563e+04 -1.23816e+05 3.06270e+04 -9.31886e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 8.85096e+01 1.95369e-04 DD step 18929999 load imb.: force 1.7% Step Time Lambda 18930000 378600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94408e+03 1.18336e+04 1.44294e+01 6.99333e+01 -8.95104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39155e+04 -1.49117e+04 -1.23476e+05 3.09718e+04 -9.25038e+04 Temperature Pressure (bar) Constr. rmsd 3.03341e+02 9.44958e+00 1.94997e-04 DD step 18934999 load imb.: force 1.7% Step Time Lambda 18935000 378700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11740e+03 1.17998e+04 1.69830e+01 4.51113e+01 -8.89192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36145e+04 -1.49173e+04 -1.22472e+05 3.07451e+04 -9.17267e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -7.17599e+01 1.98642e-04 DD step 18939999 load imb.: force 0.8% Step Time Lambda 18940000 378800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95952e+03 1.18346e+04 2.68049e+01 7.07387e+01 -8.98910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36256e+04 -1.50064e+04 -1.23631e+05 3.05976e+04 -9.30338e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 -8.16300e+01 1.85293e-04 DD step 18944999 load imb.: force 3.1% Step Time Lambda 18945000 378900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16428e+03 1.18096e+04 9.28615e+00 6.22085e+01 -8.93464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45641e+04 -1.49789e+04 -1.23844e+05 3.04608e+04 -9.33834e+04 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 -1.29560e+02 1.90597e-04 DD step 18949999 load imb.: force 3.1% Step Time Lambda 18950000 379000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12843e+03 1.19442e+04 2.57888e+01 3.68208e+01 -8.96236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44711e+04 -1.51006e+04 -1.24060e+05 3.03190e+04 -9.37410e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 -6.95951e+01 1.86675e-04 DD step 18954999 load imb.: force 1.6% Step Time Lambda 18955000 379100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00103e+03 1.18743e+04 1.79925e+01 5.61571e+01 -8.89715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36959e+04 -1.52333e+04 -1.22951e+05 3.07134e+04 -9.22378e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 8.38968e+00 1.91847e-04 DD step 18959999 load imb.: force 2.6% Step Time Lambda 18960000 379200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06110e+03 1.17847e+04 3.52895e+01 6.48899e+01 -8.99810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35440e+04 -1.50982e+04 -1.23677e+05 3.05303e+04 -9.31470e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 5.70604e+01 2.00462e-04 DD step 18964999 load imb.: force 1.3% Step Time Lambda 18965000 379300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97179e+03 1.20689e+04 1.60046e+01 4.43645e+01 -8.89925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.50437e+04 -1.23506e+05 3.06838e+04 -9.28225e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 6.67183e+01 1.85428e-04 DD step 18969999 load imb.: force 1.9% Step Time Lambda 18970000 379400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09409e+03 1.18352e+04 1.95116e+01 4.71993e+01 -8.94935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38588e+04 -1.48895e+04 -1.23246e+05 3.05531e+04 -9.26927e+04 Temperature Pressure (bar) Constr. rmsd 2.99240e+02 -2.48839e+01 1.88884e-04 DD step 18974999 load imb.: force 1.9% Step Time Lambda 18975000 379500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87348e+03 1.19545e+04 1.60023e+01 4.61533e+01 -8.95595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40161e+04 -1.51377e+04 -1.23823e+05 3.03547e+04 -9.34684e+04 Temperature Pressure (bar) Constr. rmsd 2.97298e+02 5.37423e+01 1.91386e-04 DD step 18979999 load imb.: force 2.9% Step Time Lambda 18980000 379600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99948e+03 1.20846e+04 8.54704e+00 4.63660e+01 -8.96178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36969e+04 -1.50791e+04 -1.23255e+05 3.08784e+04 -9.23764e+04 Temperature Pressure (bar) Constr. rmsd 3.02427e+02 -6.66542e+01 1.96258e-04 Writing checkpoint, step 18981535 at Sat Mar 7 16:49:23 2015 DD step 18984999 load imb.: force 2.8% Step Time Lambda 18985000 379700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07988e+03 1.18571e+04 1.57743e+01 6.71533e+01 -8.89679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44035e+04 -1.51406e+04 -1.23492e+05 3.06701e+04 -9.28220e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 7.40695e+01 1.94589e-04 DD step 18989999 load imb.: force 1.6% Step Time Lambda 18990000 379800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03989e+03 1.20925e+04 2.03785e+01 6.34963e+01 -8.93619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43343e+04 -1.51327e+04 -1.23613e+05 3.05048e+04 -9.31078e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -1.32359e+01 1.96063e-04 DD step 18994999 load imb.: force 2.6% Step Time Lambda 18995000 379900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04268e+03 1.20035e+04 1.71650e+01 5.22952e+01 -8.96189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38300e+04 -1.51076e+04 -1.23441e+05 3.04853e+04 -9.29556e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 3.30026e+01 1.89065e-04 DD step 18999999 load imb.: force 2.8% Step Time Lambda 19000000 380000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28909e+03 1.21206e+04 1.93844e+01 6.81539e+01 -8.98436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45396e+04 -1.51739e+04 -1.24060e+05 3.02647e+04 -9.37952e+04 Temperature Pressure (bar) Constr. rmsd 2.96416e+02 3.02464e+01 1.98285e-04 DD step 19004999 load imb.: force 2.4% Step Time Lambda 19005000 380100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02042e+03 1.18567e+04 1.34621e+01 7.91202e+01 -8.92590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35473e+04 -1.51037e+04 -1.22940e+05 3.07876e+04 -9.21527e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 -5.82073e+01 1.92420e-04 DD step 19009999 load imb.: force 1.6% Step Time Lambda 19010000 380200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01626e+03 1.18038e+04 2.30647e+01 5.30020e+01 -8.93236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40757e+04 -1.48891e+04 -1.23392e+05 3.06483e+04 -9.27438e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 -3.18628e+01 2.03717e-04 DD step 19014999 load imb.: force 3.3% Step Time Lambda 19015000 380300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99757e+03 1.19240e+04 1.64012e+01 6.23598e+01 -8.97118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46299e+04 -1.51056e+04 -1.24447e+05 3.05199e+04 -9.39271e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 -7.96816e+01 1.92870e-04 DD step 19019999 load imb.: force 1.9% Step Time Lambda 19020000 380400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22347e+03 1.17927e+04 1.20384e+01 5.01651e+01 -8.96650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39680e+04 -1.50456e+04 -1.23600e+05 3.06233e+04 -9.29769e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 -6.06684e+01 1.97924e-04 DD step 19024999 load imb.: force 2.5% Step Time Lambda 19025000 380500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19478e+03 1.19008e+04 1.90898e+01 5.56501e+01 -8.97857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38679e+04 -1.50016e+04 -1.23485e+05 3.04476e+04 -9.30373e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 -4.84805e+01 1.85528e-04 DD step 19029999 load imb.: force 0.9% Step Time Lambda 19030000 380600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04573e+03 1.18970e+04 1.89238e+01 6.43983e+01 -8.95566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31278e+04 -1.49354e+04 -1.22594e+05 3.04079e+04 -9.21859e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 -4.14137e+01 2.05231e-04 DD step 19034999 load imb.: force 3.9% Step Time Lambda 19035000 380700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14985e+03 1.20074e+04 1.81746e+01 5.63409e+01 -8.92038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42385e+04 -1.51687e+04 -1.23379e+05 3.07046e+04 -9.26746e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 8.57032e+01 1.97175e-04 DD step 19039999 load imb.: force 3.8% Step Time Lambda 19040000 380800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94651e+03 1.17920e+04 1.67988e+01 5.85896e+01 -8.95595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39035e+04 -1.50062e+04 -1.23655e+05 3.11773e+04 -9.24780e+04 Temperature Pressure (bar) Constr. rmsd 3.05354e+02 -8.64201e+01 1.91133e-04 DD step 19044999 load imb.: force 1.8% Step Time Lambda 19045000 380900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09124e+03 1.18246e+04 2.09328e+01 3.98091e+01 -8.97592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42472e+04 -1.51057e+04 -1.24136e+05 3.12578e+04 -9.28778e+04 Temperature Pressure (bar) Constr. rmsd 3.06142e+02 -7.04760e+01 2.09249e-04 DD step 19049999 load imb.: force 3.3% Step Time Lambda 19050000 381000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90882e+03 1.19601e+04 1.32009e+01 4.94623e+01 -8.94255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43417e+04 -1.49423e+04 -1.23778e+05 3.05549e+04 -9.32231e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 1.35813e+01 1.99914e-04 DD step 19054999 load imb.: force 2.0% Step Time Lambda 19055000 381100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00055e+03 1.16543e+04 1.33042e+01 4.31316e+01 -8.94820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37296e+04 -1.49009e+04 -1.23401e+05 3.03517e+04 -9.30495e+04 Temperature Pressure (bar) Constr. rmsd 2.97268e+02 3.32526e+01 1.89361e-04 DD step 19059999 load imb.: force 1.9% Step Time Lambda 19060000 381200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14822e+03 1.20421e+04 1.83455e+01 4.53765e+01 -8.88797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48551e+04 -1.51441e+04 -1.23625e+05 3.06020e+04 -9.30228e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 3.94472e+01 2.08971e-04 DD step 19064999 load imb.: force 2.3% Step Time Lambda 19065000 381300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83987e+03 1.19486e+04 2.14924e+01 5.07753e+01 -8.90760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38464e+04 -1.49712e+04 -1.23033e+05 3.10538e+04 -9.19792e+04 Temperature Pressure (bar) Constr. rmsd 3.04144e+02 2.81884e+01 2.07199e-04 DD step 19069999 load imb.: force 1.9% Step Time Lambda 19070000 381400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01455e+03 1.17682e+04 7.28275e+00 4.31613e+01 -8.92106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39746e+04 -1.49897e+04 -1.23342e+05 3.08056e+04 -9.25361e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 2.20133e+01 2.01451e-04 DD step 19074999 load imb.: force 2.1% Step Time Lambda 19075000 381500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21184e+03 1.18419e+04 2.76474e+01 6.24258e+01 -8.94729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42320e+04 -1.51592e+04 -1.23720e+05 3.04340e+04 -9.32863e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 2.48484e+00 2.14909e-04 DD step 19079999 load imb.: force 1.2% Step Time Lambda 19080000 381600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06944e+03 1.18302e+04 3.89184e+01 5.47654e+01 -8.91666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39378e+04 -1.49472e+04 -1.23058e+05 3.09256e+04 -9.21327e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 4.98974e+01 1.92386e-04 DD step 19084999 load imb.: force 2.2% Step Time Lambda 19085000 381700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94010e+03 1.19579e+04 2.17861e+01 4.37848e+01 -8.97835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38181e+04 -1.50397e+04 -1.23678e+05 3.07319e+04 -9.29459e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 3.77861e+01 1.99571e-04 DD step 19089999 load imb.: force 3.2% Step Time Lambda 19090000 381800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96582e+03 1.19221e+04 1.64491e+01 4.71528e+01 -8.94352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31747e+04 -1.49209e+04 -1.22579e+05 3.06891e+04 -9.18902e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -1.08944e+02 1.98255e-04 DD step 19094999 load imb.: force 1.9% Step Time Lambda 19095000 381900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01694e+03 1.18258e+04 2.71996e+01 5.45140e+01 -8.92438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40298e+04 -1.49782e+04 -1.23327e+05 3.04680e+04 -9.28594e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 -8.29305e+00 1.96157e-04 DD step 19099999 load imb.: force 2.1% Step Time Lambda 19100000 382000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26759e+03 1.17503e+04 1.26350e+01 3.76506e+01 -8.98293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34910e+04 -1.48558e+04 -1.23108e+05 3.06852e+04 -9.24227e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 1.04750e+02 2.01712e-04 DD step 19104999 load imb.: force 3.1% Step Time Lambda 19105000 382100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21630e+03 1.18433e+04 2.02975e+01 5.78895e+01 -8.92081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35103e+04 -1.50344e+04 -1.22615e+05 3.12660e+04 -9.13489e+04 Temperature Pressure (bar) Constr. rmsd 3.06223e+02 2.76028e+01 2.02872e-04 DD step 19109999 load imb.: force 2.2% Step Time Lambda 19110000 382200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01513e+03 1.18723e+04 2.31216e+01 5.72923e+01 -8.87940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36952e+04 -1.50303e+04 -1.22552e+05 3.09138e+04 -9.16379e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 8.97895e+01 1.93746e-04 DD step 19114999 load imb.: force 0.9% Step Time Lambda 19115000 382300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02341e+03 1.18393e+04 1.20779e+01 5.23686e+01 -8.91853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37567e+04 -1.49526e+04 -1.22967e+05 3.08487e+04 -9.21187e+04 Temperature Pressure (bar) Constr. rmsd 3.02135e+02 2.36722e+01 2.00494e-04 DD step 19119999 load imb.: force 4.4% Step Time Lambda 19120000 382400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18588e+03 1.17925e+04 2.05026e+01 4.22428e+01 -8.96477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36255e+04 -1.50712e+04 -1.23303e+05 3.04080e+04 -9.28953e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 -3.41298e+01 2.05273e-04 DD step 19124999 load imb.: force 3.2% Step Time Lambda 19125000 382500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14400e+03 1.21170e+04 2.76753e+01 4.23384e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38259e+04 -1.49754e+04 -1.22706e+05 3.06012e+04 -9.21048e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 -6.64218e+01 1.93248e-04 DD step 19129999 load imb.: force 2.0% Step Time Lambda 19130000 382600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05821e+03 1.20115e+04 1.57364e+01 6.48644e+01 -8.94365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40028e+04 -1.50336e+04 -1.23323e+05 3.05885e+04 -9.27340e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -3.74227e+01 1.92438e-04 DD step 19134999 load imb.: force 2.8% Step Time Lambda 19135000 382700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05753e+03 1.18764e+04 1.80114e+01 4.88944e+01 -8.91259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37132e+04 -1.50827e+04 -1.22921e+05 3.10533e+04 -9.18678e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 -5.23927e+01 1.94664e-04 DD step 19139999 load imb.: force 3.4% Step Time Lambda 19140000 382800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04950e+03 1.19068e+04 2.05501e+01 5.05953e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36955e+04 -1.49751e+04 -1.22731e+05 3.00885e+04 -9.26424e+04 Temperature Pressure (bar) Constr. rmsd 2.94690e+02 -7.03610e+01 1.96579e-04 DD step 19144999 load imb.: force 2.7% Step Time Lambda 19145000 382900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14967e+03 1.19490e+04 2.60338e+01 5.76086e+01 -8.94236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44115e+04 -1.51909e+04 -1.23844e+05 3.06157e+04 -9.32280e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 7.99311e+01 2.01499e-04 DD step 19149999 load imb.: force 3.5% Step Time Lambda 19150000 383000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07017e+03 1.18681e+04 2.41802e+01 5.16762e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36221e+04 -1.49949e+04 -1.23153e+05 3.06343e+04 -9.25189e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 -2.97789e+01 1.97393e-04 DD step 19154999 load imb.: force 1.9% Step Time Lambda 19155000 383100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04757e+03 1.17480e+04 2.16523e+01 7.04158e+01 -8.92898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39562e+04 -1.49396e+04 -1.23298e+05 3.09454e+04 -9.23525e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 4.43778e+01 1.94159e-04 DD step 19159999 load imb.: force 4.3% Step Time Lambda 19160000 383200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16818e+03 1.19691e+04 2.03136e+01 3.62268e+01 -8.96098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38986e+04 -1.50859e+04 -1.23400e+05 3.10688e+04 -9.23317e+04 Temperature Pressure (bar) Constr. rmsd 3.04291e+02 -1.56185e+01 1.98128e-04 DD step 19164999 load imb.: force 3.0% Step Time Lambda 19165000 383300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27506e+03 1.19994e+04 1.35951e+01 5.89774e+01 -8.95037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.50487e+04 -1.23826e+05 3.06482e+04 -9.31781e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 6.55734e+01 1.92438e-04 DD step 19169999 load imb.: force 2.2% Step Time Lambda 19170000 383400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22611e+03 1.20063e+04 2.01274e+01 4.57993e+01 -8.94921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49910e+04 -1.51422e+04 -1.24327e+05 3.01531e+04 -9.41738e+04 Temperature Pressure (bar) Constr. rmsd 2.95323e+02 1.99082e+01 1.91647e-04 DD step 19174999 load imb.: force 1.7% Step Time Lambda 19175000 383500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11199e+03 1.17444e+04 1.73215e+01 6.15486e+01 -8.90319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40689e+04 -1.50431e+04 -1.23209e+05 3.08830e+04 -9.23256e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 -4.28054e+01 1.98448e-04 DD step 19179999 load imb.: force 2.5% Step Time Lambda 19180000 383600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14663e+03 1.19201e+04 1.93765e+01 6.63187e+01 -8.92171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35648e+04 -1.49704e+04 -1.22600e+05 3.07380e+04 -9.18618e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 1.12129e+02 2.09101e-04 Writing checkpoint, step 19181060 at Sat Mar 7 17:04:23 2015 DD step 19184999 load imb.: force 1.4% Step Time Lambda 19185000 383700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37356e+03 1.19462e+04 1.59551e+01 8.04501e+01 -8.94748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43742e+04 -1.51032e+04 -1.23536e+05 3.05708e+04 -9.29652e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 -5.58340e+00 2.05399e-04 DD step 19189999 load imb.: force 3.1% Step Time Lambda 19190000 383800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02690e+03 1.19859e+04 1.76140e+01 7.00437e+01 -8.92223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38461e+04 -1.51049e+04 -1.23073e+05 3.07784e+04 -9.22945e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 3.29272e+01 1.79946e-04 DD step 19194999 load imb.: force 2.9% Step Time Lambda 19195000 383900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99337e+03 1.21125e+04 9.63340e+00 3.53828e+01 -8.89912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41557e+04 -1.50508e+04 -1.23047e+05 3.07004e+04 -9.23466e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 6.46433e+01 1.99451e-04 DD step 19199999 load imb.: force 2.3% Step Time Lambda 19200000 384000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07752e+03 1.18369e+04 2.06543e+01 8.45655e+01 -8.94616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35582e+04 -1.49422e+04 -1.22942e+05 3.09060e+04 -9.20362e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 1.35919e+02 1.96286e-04 DD step 19204999 load imb.: force 3.3% Step Time Lambda 19205000 384100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99509e+03 1.19601e+04 7.43816e+00 4.72032e+01 -8.94153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41449e+04 -1.50378e+04 -1.23588e+05 3.04952e+04 -9.30929e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 -7.20226e+01 1.92417e-04 DD step 19209999 load imb.: force 4.4% Step Time Lambda 19210000 384200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80718e+03 1.18844e+04 1.84358e+01 7.06030e+01 -8.88802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39203e+04 -1.49353e+04 -1.22955e+05 3.12165e+04 -9.17389e+04 Temperature Pressure (bar) Constr. rmsd 3.05737e+02 8.16101e+00 1.92693e-04 DD step 19214999 load imb.: force 4.6% Step Time Lambda 19215000 384300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13255e+03 1.21306e+04 2.79119e+01 4.43568e+01 -8.86935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41182e+04 -1.50714e+04 -1.22548e+05 3.03004e+04 -9.22474e+04 Temperature Pressure (bar) Constr. rmsd 2.96765e+02 9.99358e+01 2.03695e-04 DD step 19219999 load imb.: force 2.7% Step Time Lambda 19220000 384400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98655e+03 1.18410e+04 1.77783e+01 6.73865e+01 -8.91759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37424e+04 -1.49255e+04 -1.22931e+05 3.03237e+04 -9.26075e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 1.11599e+01 1.86545e-04 DD step 19224999 load imb.: force 2.6% Step Time Lambda 19225000 384500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01156e+03 1.20274e+04 1.49630e+01 7.50920e+01 -8.92715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38201e+04 -1.50665e+04 -1.23029e+05 3.10877e+04 -9.19415e+04 Temperature Pressure (bar) Constr. rmsd 3.04476e+02 -1.08780e+02 2.12490e-04 DD step 19229999 load imb.: force 4.5% Step Time Lambda 19230000 384600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25561e+03 1.19217e+04 2.08382e+01 4.99486e+01 -8.97048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37483e+04 -1.50313e+04 -1.23236e+05 3.03990e+04 -9.28374e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -2.09438e+01 2.03897e-04 DD step 19234999 load imb.: force 2.7% Step Time Lambda 19235000 384700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14988e+03 1.18077e+04 9.38834e+00 4.66615e+01 -8.93900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36529e+04 -1.49772e+04 -1.23007e+05 3.07525e+04 -9.22540e+04 Temperature Pressure (bar) Constr. rmsd 3.01193e+02 1.12748e+01 1.94391e-04 DD step 19239999 load imb.: force 2.0% Step Time Lambda 19240000 384800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14700e+03 1.19095e+04 8.33447e+00 8.14597e+01 -8.93102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40968e+04 -1.50686e+04 -1.23329e+05 3.09156e+04 -9.24138e+04 Temperature Pressure (bar) Constr. rmsd 3.02791e+02 4.14052e+01 1.99788e-04 DD step 19244999 load imb.: force 0.6% Step Time Lambda 19245000 384900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89975e+03 1.20042e+04 1.31632e+01 5.49935e+01 -8.92298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36376e+04 -1.49792e+04 -1.22874e+05 3.10951e+04 -9.17794e+04 Temperature Pressure (bar) Constr. rmsd 3.04548e+02 2.46719e+01 1.95999e-04 DD step 19249999 load imb.: force 4.1% Step Time Lambda 19250000 385000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05092e+03 1.18666e+04 2.28291e+01 5.90977e+01 -8.90047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39805e+04 -1.50041e+04 -1.22990e+05 3.05442e+04 -9.24457e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 -9.84644e+01 1.98831e-04 DD step 19254999 load imb.: force 2.7% Step Time Lambda 19255000 385100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96046e+03 1.20795e+04 1.52501e+01 5.63193e+01 -8.89992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34611e+04 -1.49347e+04 -1.22283e+05 3.09717e+04 -9.13117e+04 Temperature Pressure (bar) Constr. rmsd 3.03340e+02 -2.46035e+01 2.08661e-04 DD step 19259999 load imb.: force 1.3% Step Time Lambda 19260000 385200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12258e+03 1.20238e+04 8.86566e+00 6.00599e+01 -8.91860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40704e+04 -1.50976e+04 -1.23139e+05 3.09671e+04 -9.21715e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 4.61428e+01 1.95664e-04 DD step 19264999 load imb.: force 2.9% Step Time Lambda 19265000 385300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05598e+03 1.19283e+04 1.94291e+01 4.18847e+01 -8.92110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38370e+04 -1.49129e+04 -1.22915e+05 3.07332e+04 -9.21823e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 2.60806e+01 2.02635e-04 DD step 19269999 load imb.: force 2.0% Step Time Lambda 19270000 385400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27776e+03 1.18453e+04 1.42304e+01 6.11135e+01 -8.92351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37425e+04 -1.49882e+04 -1.22767e+05 3.04851e+04 -9.22823e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 1.24052e+01 2.09075e-04 DD step 19274999 load imb.: force 1.8% Step Time Lambda 19275000 385500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08747e+03 1.17998e+04 1.87922e+01 6.48033e+01 -8.94044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39165e+04 -1.50297e+04 -1.23380e+05 3.04329e+04 -9.29469e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 -2.85966e+01 2.01608e-04 DD step 19279999 load imb.: force 4.5% Step Time Lambda 19280000 385600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91568e+03 1.19784e+04 6.58529e+00 5.43433e+01 -8.85593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35864e+04 -1.50184e+04 -1.22209e+05 3.06245e+04 -9.15846e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 2.45154e+01 1.87844e-04 DD step 19284999 load imb.: force 2.1% Step Time Lambda 19285000 385700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01953e+03 1.17219e+04 8.03393e+00 6.79269e+01 -8.88012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35910e+04 -1.48788e+04 -1.22454e+05 3.02510e+04 -9.22027e+04 Temperature Pressure (bar) Constr. rmsd 2.96282e+02 4.82089e+01 1.92660e-04 DD step 19289999 load imb.: force 1.7% Step Time Lambda 19290000 385800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28934e+03 1.19485e+04 2.02625e+01 5.22572e+01 -8.97903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42384e+04 -1.50125e+04 -1.23731e+05 3.00568e+04 -9.36741e+04 Temperature Pressure (bar) Constr. rmsd 2.94380e+02 -2.91184e+01 1.93356e-04 DD step 19294999 load imb.: force 4.5% Step Time Lambda 19295000 385900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16612e+03 1.18855e+04 1.84817e+01 8.14296e+01 -8.90986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40913e+04 -1.50464e+04 -1.23085e+05 3.04383e+04 -9.26465e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 3.25900e+01 1.97526e-04 DD step 19299999 load imb.: force 2.3% Step Time Lambda 19300000 386000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91225e+03 1.17386e+04 1.27837e+01 5.28869e+01 -8.94162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40383e+04 -1.49111e+04 -1.23649e+05 3.04192e+04 -9.32298e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 4.81069e+01 1.94840e-04 DD step 19304999 load imb.: force 1.4% Step Time Lambda 19305000 386100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97753e+03 1.17506e+04 7.92144e+00 5.37931e+01 -8.96138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31583e+04 -1.49707e+04 -1.22953e+05 3.05513e+04 -9.24015e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 1.21326e+01 1.94229e-04 DD step 19309999 load imb.: force 3.2% Step Time Lambda 19310000 386200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08176e+03 1.19702e+04 1.41371e+01 4.34606e+01 -8.93314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36618e+04 -1.50499e+04 -1.22934e+05 3.09526e+04 -9.19810e+04 Temperature Pressure (bar) Constr. rmsd 3.03153e+02 -7.97178e+01 2.00528e-04 DD step 19314999 load imb.: force 1.1% Step Time Lambda 19315000 386300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01568e+03 1.18548e+04 1.61968e+01 8.46256e+01 -8.97952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39610e+04 -1.49650e+04 -1.23750e+05 3.04791e+04 -9.32708e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 -4.53689e+01 1.95902e-04 DD step 19319999 load imb.: force 1.7% Step Time Lambda 19320000 386400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00103e+03 1.17973e+04 1.30460e+01 6.54487e+01 -8.95401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37698e+04 -1.49174e+04 -1.23350e+05 3.03709e+04 -9.29795e+04 Temperature Pressure (bar) Constr. rmsd 2.97456e+02 -4.17055e+01 1.84794e-04 DD step 19324999 load imb.: force 1.6% Step Time Lambda 19325000 386500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96854e+03 1.18358e+04 2.36264e+01 3.83405e+01 -8.85985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37646e+04 -1.50229e+04 -1.22520e+05 3.11057e+04 -9.14139e+04 Temperature Pressure (bar) Constr. rmsd 3.04653e+02 -7.61464e+00 1.97667e-04 DD step 19329999 load imb.: force 3.0% Step Time Lambda 19330000 386600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97180e+03 1.18515e+04 8.73536e+00 6.19376e+01 -8.89354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43712e+04 -1.49992e+04 -1.23412e+05 3.05368e+04 -9.28750e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 7.79898e+01 1.78623e-04 DD step 19334999 load imb.: force 3.1% Step Time Lambda 19335000 386700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80906e+03 1.18761e+04 8.17117e+00 5.09886e+01 -8.85816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38654e+04 -1.48508e+04 -1.22553e+05 3.05938e+04 -9.19595e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 1.16081e+02 1.96542e-04 DD step 19339999 load imb.: force 2.4% Step Time Lambda 19340000 386800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30952e+03 1.16886e+04 2.10292e+01 6.53843e+01 -8.91703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41136e+04 -1.48944e+04 -1.23094e+05 3.07655e+04 -9.23283e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 1.82488e+00 2.02485e-04 DD step 19344999 load imb.: force 3.7% Step Time Lambda 19345000 386900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95741e+03 1.19933e+04 1.97443e+01 4.78440e+01 -8.89520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39542e+04 -1.49146e+04 -1.22802e+05 3.07291e+04 -9.20732e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 -3.36358e+01 1.90846e-04 DD step 19349999 load imb.: force 2.5% Step Time Lambda 19350000 387000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09288e+03 1.19784e+04 2.08116e+01 4.58860e+01 -8.93420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40647e+04 -1.50076e+04 -1.23276e+05 3.05474e+04 -9.27290e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -3.18939e+00 1.98199e-04 DD step 19354999 load imb.: force 2.2% Step Time Lambda 19355000 387100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89495e+03 1.20107e+04 1.55938e+01 8.98203e+01 -8.92370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41231e+04 -1.51131e+04 -1.23462e+05 3.03382e+04 -9.31239e+04 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 1.29461e+01 2.00618e-04 DD step 19359999 load imb.: force 2.1% Step Time Lambda 19360000 387200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99229e+03 1.20922e+04 1.37962e+01 5.50094e+01 -8.92764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37127e+04 -1.50447e+04 -1.22881e+05 3.05352e+04 -9.23454e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -3.12778e+01 1.98093e-04 DD step 19364999 load imb.: force 3.3% Step Time Lambda 19365000 387300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77272e+03 1.18962e+04 2.65303e+01 5.72022e+01 -8.91432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39807e+04 -1.50213e+04 -1.23393e+05 3.10491e+04 -9.23434e+04 Temperature Pressure (bar) Constr. rmsd 3.04099e+02 -3.75985e+01 1.99068e-04 DD step 19369999 load imb.: force 2.5% Step Time Lambda 19370000 387400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07580e+03 1.19716e+04 2.16900e+01 6.96590e+01 -8.87702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38434e+04 -1.50244e+04 -1.22499e+05 3.07171e+04 -9.17822e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 -8.36541e+01 1.96786e-04 DD step 19374999 load imb.: force 2.4% Step Time Lambda 19375000 387500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97761e+03 1.17900e+04 1.22913e+01 9.21587e+01 -8.93535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36406e+04 -1.49499e+04 -1.23072e+05 3.09959e+04 -9.20761e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 4.07165e+01 1.93508e-04 DD step 19379999 load imb.: force 3.7% Step Time Lambda 19380000 387600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85529e+03 1.18510e+04 1.33195e+01 5.73703e+01 -8.89358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39178e+04 -1.49121e+04 -1.22989e+05 3.12048e+04 -9.17838e+04 Temperature Pressure (bar) Constr. rmsd 3.05623e+02 1.10039e+02 2.08883e-04 Writing checkpoint, step 19380685 at Sat Mar 7 17:19:23 2015 DD step 19384999 load imb.: force 1.3% Step Time Lambda 19385000 387700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15875e+03 1.18045e+04 1.08637e+01 6.18481e+01 -8.90986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38902e+04 -1.49750e+04 -1.22928e+05 3.06246e+04 -9.23032e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 4.44390e+01 1.93587e-04 DD step 19389999 load imb.: force 2.8% Step Time Lambda 19390000 387800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99974e+03 1.19785e+04 1.68002e+01 6.10727e+01 -8.93842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41168e+04 -1.49616e+04 -1.23406e+05 3.11423e+04 -9.22642e+04 Temperature Pressure (bar) Constr. rmsd 3.05011e+02 6.74537e+00 1.98870e-04 DD step 19394999 load imb.: force 1.6% Step Time Lambda 19395000 387900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09464e+03 1.19684e+04 1.82181e+01 6.04836e+01 -8.91327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43972e+04 -1.50843e+04 -1.23473e+05 3.06051e+04 -9.28674e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 3.51253e+01 1.86227e-04 DD step 19399999 load imb.: force 3.0% Step Time Lambda 19400000 388000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97489e+03 1.18135e+04 2.55107e+01 7.35469e+01 -8.89804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40979e+04 -1.49575e+04 -1.23148e+05 3.06766e+04 -9.24718e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 -1.00523e-01 1.83056e-04 DD step 19404999 load imb.: force 2.7% Step Time Lambda 19405000 388100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02936e+03 1.18342e+04 1.78779e+01 5.14450e+01 -8.93817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35317e+04 -1.49426e+04 -1.22923e+05 3.07423e+04 -9.21808e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 1.20220e+01 1.94673e-04 DD step 19409999 load imb.: force 2.7% Step Time Lambda 19410000 388200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21140e+03 1.17880e+04 1.32011e+01 4.76383e+01 -8.91047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36603e+04 -1.50410e+04 -1.22746e+05 3.07283e+04 -9.20174e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 2.95949e+01 1.99697e-04 DD step 19414999 load imb.: force 2.0% Step Time Lambda 19415000 388300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08401e+03 1.17536e+04 1.92450e+01 4.63169e+01 -8.91184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32322e+04 -1.47899e+04 -1.22237e+05 3.09536e+04 -9.12837e+04 Temperature Pressure (bar) Constr. rmsd 3.03163e+02 2.78653e+01 1.96133e-04 DD step 19419999 load imb.: force 1.9% Step Time Lambda 19420000 388400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11262e+03 1.17984e+04 8.42916e+00 7.23912e+01 -8.92287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41021e+04 -1.50540e+04 -1.23393e+05 3.05251e+04 -9.28679e+04 Temperature Pressure (bar) Constr. rmsd 2.98966e+02 6.24329e+01 1.86689e-04 DD step 19424999 load imb.: force 2.5% Step Time Lambda 19425000 388500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98473e+03 1.15326e+04 1.25208e+01 5.53413e+01 -8.89583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34468e+04 -1.48949e+04 -1.22715e+05 3.03674e+04 -9.23472e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 5.09420e+01 1.93659e-04 DD step 19429999 load imb.: force 1.7% Step Time Lambda 19430000 388600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18316e+03 1.20696e+04 1.21326e+01 4.23942e+01 -8.88761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43204e+04 -1.51075e+04 -1.22997e+05 3.03295e+04 -9.26673e+04 Temperature Pressure (bar) Constr. rmsd 2.97050e+02 8.15817e+01 1.97774e-04 DD step 19434999 load imb.: force 3.2% Step Time Lambda 19435000 388700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15654e+03 1.18339e+04 2.70584e+01 5.65707e+01 -8.92734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43441e+04 -1.51307e+04 -1.23674e+05 3.04313e+04 -9.32428e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 -5.30498e+01 1.90961e-04 DD step 19439999 load imb.: force 2.7% Step Time Lambda 19440000 388800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98368e+03 1.18625e+04 1.68424e+01 4.91612e+01 -8.87684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34831e+04 -1.48915e+04 -1.22231e+05 3.06375e+04 -9.15934e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 -3.35547e+01 1.94950e-04 DD step 19444999 load imb.: force 3.1% Step Time Lambda 19445000 388900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07400e+03 1.19078e+04 2.13676e+01 6.88677e+01 -8.94961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40046e+04 -1.50967e+04 -1.23525e+05 3.04302e+04 -9.30950e+04 Temperature Pressure (bar) Constr. rmsd 2.98037e+02 1.79182e+01 2.00385e-04 DD step 19449999 load imb.: force 2.8% Step Time Lambda 19450000 389000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19148e+03 1.16989e+04 2.53277e+01 3.19670e+01 -8.91932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31252e+04 -1.49270e+04 -1.22298e+05 3.06503e+04 -9.16475e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -3.76572e+01 1.85361e-04 DD step 19454999 load imb.: force 2.2% Step Time Lambda 19455000 389100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16009e+03 1.17958e+04 8.49170e+00 6.19817e+01 -8.96581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34726e+04 -1.50025e+04 -1.23107e+05 2.99683e+04 -9.31385e+04 Temperature Pressure (bar) Constr. rmsd 2.93513e+02 6.26214e+01 1.84755e-04 DD step 19459999 load imb.: force 2.6% Step Time Lambda 19460000 389200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94893e+03 1.17416e+04 1.58079e+01 6.52285e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34327e+04 -1.49712e+04 -1.22943e+05 3.01766e+04 -9.27661e+04 Temperature Pressure (bar) Constr. rmsd 2.95553e+02 2.02215e+01 1.86276e-04 DD step 19464999 load imb.: force 4.0% Step Time Lambda 19465000 389300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01875e+03 1.18890e+04 3.25571e+01 5.18801e+01 -8.89824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36929e+04 -1.50415e+04 -1.22725e+05 3.05898e+04 -9.21348e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -2.20009e+01 1.78556e-04 DD step 19469999 load imb.: force 1.3% Step Time Lambda 19470000 389400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77202e+03 1.17879e+04 1.94736e+01 5.53830e+01 -8.85038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42243e+04 -1.49405e+04 -1.23034e+05 3.10774e+04 -9.19565e+04 Temperature Pressure (bar) Constr. rmsd 3.04375e+02 2.86478e+01 1.92297e-04 DD step 19474999 load imb.: force 1.9% Step Time Lambda 19475000 389500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93912e+03 1.20299e+04 1.41576e+01 7.42065e+01 -8.87975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40324e+04 -1.49153e+04 -1.22688e+05 3.07536e+04 -9.19342e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 6.46746e+01 1.95037e-04 DD step 19479999 load imb.: force 3.0% Step Time Lambda 19480000 389600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18805e+03 1.19645e+04 1.81493e+01 6.93857e+01 -8.88844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43542e+04 -1.53343e+04 -1.23333e+05 3.01837e+04 -9.31490e+04 Temperature Pressure (bar) Constr. rmsd 2.95623e+02 -7.78743e+01 1.93976e-04 DD step 19484999 load imb.: force 1.5% Step Time Lambda 19485000 389700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91235e+03 1.18979e+04 1.33817e+01 4.70684e+01 -8.91575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35530e+04 -1.49201e+04 -1.22760e+05 3.04751e+04 -9.22849e+04 Temperature Pressure (bar) Constr. rmsd 2.98476e+02 -3.62877e+01 2.00192e-04 DD step 19489999 load imb.: force 2.5% Step Time Lambda 19490000 389800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94982e+03 1.21122e+04 1.68783e+01 5.69300e+01 -8.90216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.50489e+04 -1.22820e+05 2.99292e+04 -9.28905e+04 Temperature Pressure (bar) Constr. rmsd 2.93130e+02 -4.38720e+01 1.76721e-04 DD step 19494999 load imb.: force 1.5% Step Time Lambda 19495000 389900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07722e+03 1.21419e+04 1.66762e+01 4.06406e+01 -8.89844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42769e+04 -1.50043e+04 -1.22989e+05 3.11060e+04 -9.18831e+04 Temperature Pressure (bar) Constr. rmsd 3.04655e+02 -3.48662e+00 1.96798e-04 DD step 19499999 load imb.: force 3.2% Step Time Lambda 19500000 390000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99050e+03 1.17658e+04 1.98748e+01 5.22476e+01 -8.93022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36689e+04 -1.49619e+04 -1.23105e+05 3.03020e+04 -9.28026e+04 Temperature Pressure (bar) Constr. rmsd 2.96781e+02 -8.07402e+01 1.82904e-04 DD step 19504999 load imb.: force 5.7% Step Time Lambda 19505000 390100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07611e+03 1.20328e+04 2.20105e+01 3.34160e+01 -8.95468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36192e+04 -1.50466e+04 -1.23048e+05 3.06626e+04 -9.23858e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -1.93494e+01 1.95519e-04 DD step 19509999 load imb.: force 5.9% Step Time Lambda 19510000 390200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15749e+03 1.17725e+04 1.46869e+01 5.55428e+01 -8.91324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40822e+04 -1.49657e+04 -1.23180e+05 3.02232e+04 -9.29569e+04 Temperature Pressure (bar) Constr. rmsd 2.96010e+02 1.09228e+02 1.95095e-04 DD step 19514999 load imb.: force 3.6% Step Time Lambda 19515000 390300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23726e+03 1.20857e+04 4.83152e+00 7.64453e+01 -8.90014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42714e+04 -1.51642e+04 -1.23033e+05 3.03555e+04 -9.26773e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 1.85253e+00 1.96001e-04 DD step 19519999 load imb.: force 2.4% Step Time Lambda 19520000 390400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14950e+03 1.20980e+04 2.00453e+01 4.69386e+01 -8.89144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42913e+04 -1.50251e+04 -1.22916e+05 3.11573e+04 -9.17592e+04 Temperature Pressure (bar) Constr. rmsd 3.05158e+02 -8.14073e+01 1.99501e-04 DD step 19524999 load imb.: force 1.3% Step Time Lambda 19525000 390500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90131e+03 1.17746e+04 1.54873e+01 5.91000e+01 -8.92546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36089e+04 -1.50051e+04 -1.23118e+05 3.08036e+04 -9.23145e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 6.11768e+01 1.91274e-04 DD step 19529999 load imb.: force 2.4% Step Time Lambda 19530000 390600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05327e+03 1.16937e+04 2.32923e+01 6.97255e+01 -8.94774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30315e+04 -1.49410e+04 -1.22610e+05 3.07251e+04 -9.18849e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -1.84560e+01 1.93530e-04 DD step 19534999 load imb.: force 2.1% Step Time Lambda 19535000 390700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82978e+03 1.20001e+04 2.81703e+01 7.82453e+01 -8.91673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36529e+04 -1.49742e+04 -1.22858e+05 3.02891e+04 -9.25689e+04 Temperature Pressure (bar) Constr. rmsd 2.96655e+02 8.92704e+01 1.95695e-04 DD step 19539999 load imb.: force 2.5% Step Time Lambda 19540000 390800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07381e+03 1.20165e+04 1.35697e+01 8.60469e+01 -8.86654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39525e+04 -1.49996e+04 -1.22428e+05 3.09790e+04 -9.14485e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 4.10131e+01 2.14573e-04 DD step 19544999 load imb.: force 2.9% Step Time Lambda 19545000 390900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05955e+03 1.18165e+04 1.30500e+01 6.03328e+01 -8.92483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38117e+04 -1.49344e+04 -1.23045e+05 3.07781e+04 -9.22669e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 -4.41615e+01 1.93406e-04 DD step 19549999 load imb.: force 3.2% Step Time Lambda 19550000 391000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12452e+03 1.18934e+04 1.51126e+01 5.82499e+01 -8.94359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41675e+04 -1.51273e+04 -1.23639e+05 3.07825e+04 -9.28570e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -7.96251e+01 2.01399e-04 DD step 19554999 load imb.: force 1.8% Step Time Lambda 19555000 391100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21356e+03 1.18303e+04 1.50943e+01 6.85429e+01 -8.94364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37033e+04 -1.50812e+04 -1.23093e+05 3.05579e+04 -9.25355e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 2.23543e+01 1.89249e-04 DD step 19559999 load imb.: force 2.8% Step Time Lambda 19560000 391200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17434e+03 1.22325e+04 1.94250e+01 6.58772e+01 -8.88821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42465e+04 -1.51316e+04 -1.22768e+05 3.04632e+04 -9.23048e+04 Temperature Pressure (bar) Constr. rmsd 2.98360e+02 -1.99508e+01 1.97619e-04 DD step 19564999 load imb.: force 3.9% Step Time Lambda 19565000 391300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16846e+03 1.18915e+04 2.46223e+01 7.91250e+01 -8.92772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38553e+04 -1.50208e+04 -1.22990e+05 3.09430e+04 -9.20467e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 6.96991e+01 1.94855e-04 DD step 19569999 load imb.: force 2.6% Step Time Lambda 19570000 391400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05952e+03 1.21215e+04 1.98126e+01 6.15175e+01 -8.93446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40813e+04 -1.50187e+04 -1.23182e+05 3.04085e+04 -9.27737e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 -5.47078e+01 1.88201e-04 DD step 19574999 load imb.: force 1.6% Step Time Lambda 19575000 391500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12131e+03 1.17059e+04 1.48190e+01 5.77822e+01 -8.91378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40365e+04 -1.49849e+04 -1.23259e+05 3.09182e+04 -9.23412e+04 Temperature Pressure (bar) Constr. rmsd 3.02816e+02 -3.49205e+01 1.91305e-04 DD step 19579999 load imb.: force 2.3% Step Time Lambda 19580000 391600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10211e+03 1.19875e+04 8.27418e+00 7.08521e+01 -8.93474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40740e+04 -1.50765e+04 -1.23329e+05 3.09298e+04 -9.23993e+04 Temperature Pressure (bar) Constr. rmsd 3.02930e+02 2.12919e+01 1.88552e-04 Writing checkpoint, step 19580555 at Sat Mar 7 17:34:23 2015 DD step 19584999 load imb.: force 1.7% Step Time Lambda 19585000 391700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93475e+03 1.18807e+04 2.26365e+01 7.13120e+01 -8.94383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38995e+04 -1.49742e+04 -1.23403e+05 3.05040e+04 -9.28985e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 8.93937e+01 1.81893e-04 DD step 19589999 load imb.: force 2.3% Step Time Lambda 19590000 391800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08650e+03 1.21212e+04 1.07453e+01 7.54883e+01 -8.92032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.50826e+04 -1.23095e+05 3.05129e+04 -9.25821e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 -2.49636e+01 1.96471e-04 DD step 19594999 load imb.: force 1.3% Step Time Lambda 19595000 391900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98073e+03 1.18026e+04 1.65236e+01 3.98426e+01 -8.90049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38039e+04 -1.50459e+04 -1.23015e+05 3.03684e+04 -9.26465e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 4.79842e+01 1.98099e-04 DD step 19599999 load imb.: force 3.3% Step Time Lambda 19600000 392000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06213e+03 1.17733e+04 1.84914e+01 6.82057e+01 -8.93050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39309e+04 -1.49806e+04 -1.23294e+05 3.07768e+04 -9.25176e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 3.45616e+01 1.91131e-04 DD step 19604999 load imb.: force 2.1% Step Time Lambda 19605000 392100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87115e+03 1.18512e+04 2.33868e+01 5.21539e+01 -8.90226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41312e+04 -1.49736e+04 -1.23329e+05 3.04874e+04 -9.28421e+04 Temperature Pressure (bar) Constr. rmsd 2.98596e+02 -1.06484e+02 1.84703e-04 DD step 19609999 load imb.: force 1.7% Step Time Lambda 19610000 392200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06026e+03 1.19906e+04 1.95326e+01 6.82789e+01 -8.90758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41783e+04 -1.50479e+04 -1.23163e+05 3.05822e+04 -9.25811e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -3.67921e+00 1.91302e-04 DD step 19614999 load imb.: force 2.4% Step Time Lambda 19615000 392300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94284e+03 1.16253e+04 2.81648e+01 4.17583e+01 -8.95114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32957e+04 -1.49004e+04 -1.23069e+05 3.07214e+04 -9.23481e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 1.91179e+01 1.97364e-04 DD step 19619999 load imb.: force 2.3% Step Time Lambda 19620000 392400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96739e+03 1.17782e+04 2.23032e+01 6.00091e+01 -8.94641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39774e+04 -1.50574e+04 -1.23671e+05 3.05858e+04 -9.30851e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -1.96937e+01 2.03927e-04 DD step 19624999 load imb.: force 2.4% Step Time Lambda 19625000 392500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19376e+03 1.18355e+04 9.22871e+00 6.97776e+01 -8.93562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34054e+04 -1.49547e+04 -1.22608e+05 3.06883e+04 -9.19197e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 2.45219e+01 1.99175e-04 DD step 19629999 load imb.: force 3.2% Step Time Lambda 19630000 392600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05116e+03 1.20695e+04 1.95533e+01 4.70609e+01 -8.84242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46483e+04 -1.50754e+04 -1.22961e+05 3.00859e+04 -9.28746e+04 Temperature Pressure (bar) Constr. rmsd 2.94665e+02 5.38497e+01 1.90295e-04 DD step 19634999 load imb.: force 3.6% Step Time Lambda 19635000 392700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83196e+03 1.19049e+04 1.26101e+01 4.54822e+01 -8.91954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43192e+04 -1.49239e+04 -1.23644e+05 3.06454e+04 -9.29982e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -4.41372e+01 1.90134e-04 DD step 19639999 load imb.: force 2.9% Step Time Lambda 19640000 392800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14102e+03 1.19842e+04 1.74020e+01 5.97909e+01 -8.88708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43735e+04 -1.50539e+04 -1.23096e+05 3.07485e+04 -9.23473e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 3.61610e+01 1.84219e-04 DD step 19644999 load imb.: force 1.8% Step Time Lambda 19645000 392900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86317e+03 1.18375e+04 1.34107e+01 5.38257e+01 -8.89695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38585e+04 -1.49111e+04 -1.22971e+05 3.10721e+04 -9.18990e+04 Temperature Pressure (bar) Constr. rmsd 3.04323e+02 -1.72559e+01 2.00965e-04 DD step 19649999 load imb.: force 1.9% Step Time Lambda 19650000 393000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06716e+03 1.20212e+04 1.67948e+01 6.97085e+01 -8.92548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42447e+04 -1.50129e+04 -1.23337e+05 3.04246e+04 -9.29128e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 -5.95892e+01 1.89850e-04 DD step 19654999 load imb.: force 3.0% Step Time Lambda 19655000 393100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20952e+03 1.18699e+04 1.90705e+01 7.06943e+01 -8.91875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38681e+04 -1.51642e+04 -1.23051e+05 3.04510e+04 -9.25997e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 7.22456e+01 1.92892e-04 DD step 19659999 load imb.: force 2.4% Step Time Lambda 19660000 393200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98215e+03 1.18300e+04 1.40455e+01 5.55146e+01 -8.92634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40563e+04 -1.49717e+04 -1.23410e+05 3.08159e+04 -9.25940e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 1.23535e+02 2.05810e-04 DD step 19664999 load imb.: force 2.1% Step Time Lambda 19665000 393300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08337e+03 1.17967e+04 1.78747e+01 6.27659e+01 -8.91439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40300e+04 -1.50491e+04 -1.23262e+05 3.07590e+04 -9.25033e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 3.95669e+01 2.11091e-04 DD step 19669999 load imb.: force 3.6% Step Time Lambda 19670000 393400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14989e+03 1.21817e+04 2.37999e+01 6.60171e+01 -8.96118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42317e+04 -1.51924e+04 -1.23614e+05 3.09793e+04 -9.26351e+04 Temperature Pressure (bar) Constr. rmsd 3.03415e+02 4.47102e-02 2.11393e-04 DD step 19674999 load imb.: force 1.8% Step Time Lambda 19675000 393500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97144e+03 1.19306e+04 2.45380e+01 4.78534e+01 -8.88085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37800e+04 -1.50632e+04 -1.22677e+05 3.12001e+04 -9.14772e+04 Temperature Pressure (bar) Constr. rmsd 3.05577e+02 1.08808e+02 1.95127e-04 DD step 19679999 load imb.: force 1.2% Step Time Lambda 19680000 393600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06888e+03 1.19550e+04 2.78452e+01 5.07662e+01 -8.93274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43342e+04 -1.49859e+04 -1.23545e+05 3.03420e+04 -9.32031e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 9.79208e+01 2.00449e-04 DD step 19684999 load imb.: force 1.3% Step Time Lambda 19685000 393700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24376e+03 1.18262e+04 2.42561e+01 5.71966e+01 -9.00504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41180e+04 -1.50469e+04 -1.24064e+05 3.08213e+04 -9.32426e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 -2.99051e+01 2.07596e-04 DD step 19689999 load imb.: force 1.9% Step Time Lambda 19690000 393800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10345e+03 1.18581e+04 1.19494e+01 3.73301e+01 -8.95087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45111e+04 -1.50609e+04 -1.24070e+05 3.02109e+04 -9.38589e+04 Temperature Pressure (bar) Constr. rmsd 2.95888e+02 1.11336e+02 1.94900e-04 DD step 19694999 load imb.: force 3.2% Step Time Lambda 19695000 393900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95764e+03 1.17801e+04 2.35113e+01 5.16527e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35579e+04 -1.49087e+04 -1.22758e+05 3.03537e+04 -9.24042e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 -1.56364e+02 2.01870e-04 DD step 19699999 load imb.: force 2.3% Step Time Lambda 19700000 394000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96690e+03 1.20184e+04 1.05625e+01 6.04263e+01 -8.92260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41357e+04 -1.50231e+04 -1.23328e+05 3.08408e+04 -9.24877e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 7.11225e+00 2.10041e-04 DD step 19704999 load imb.: force 4.0% Step Time Lambda 19705000 394100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01961e+03 1.18077e+04 2.48056e+01 5.05221e+01 -8.92046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35771e+04 -1.49670e+04 -1.22846e+05 3.08257e+04 -9.20204e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 -3.63129e+01 1.96770e-04 DD step 19709999 load imb.: force 1.4% Step Time Lambda 19710000 394200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99251e+03 1.18092e+04 2.06474e+01 6.80418e+01 -8.88780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40808e+04 -1.50996e+04 -1.23168e+05 3.03447e+04 -9.28231e+04 Temperature Pressure (bar) Constr. rmsd 2.97200e+02 8.25058e+00 1.88193e-04 DD step 19714999 load imb.: force 4.2% Step Time Lambda 19715000 394300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04221e+03 1.20243e+04 1.61569e+01 5.84352e+01 -8.96296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40881e+04 -1.50858e+04 -1.23662e+05 3.04852e+04 -9.31771e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 5.03552e+01 1.92767e-04 DD step 19719999 load imb.: force 1.8% Step Time Lambda 19720000 394400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27557e+03 1.17763e+04 1.13429e+01 6.07414e+01 -8.88242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31486e+04 -1.50618e+04 -1.21911e+05 3.06215e+04 -9.12891e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -1.23268e+02 1.96770e-04 DD step 19724999 load imb.: force 2.9% Step Time Lambda 19725000 394500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06004e+03 1.18670e+04 1.07063e+01 5.62746e+01 -8.95833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40370e+04 -1.49828e+04 -1.23609e+05 3.06258e+04 -9.29834e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 -2.84721e+01 1.89261e-04 DD step 19729999 load imb.: force 1.0% Step Time Lambda 19730000 394600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07168e+03 1.18079e+04 2.58729e+01 5.46240e+01 -8.91831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41719e+04 -1.51164e+04 -1.23511e+05 3.07323e+04 -9.27791e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 -2.28946e+01 1.90107e-04 DD step 19734999 load imb.: force 2.9% Step Time Lambda 19735000 394700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12810e+03 1.17540e+04 1.67686e+01 4.44895e+01 -8.94902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41145e+04 -1.50946e+04 -1.23756e+05 3.07243e+04 -9.30317e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -5.88904e+01 1.93358e-04 DD step 19739999 load imb.: force 1.6% Step Time Lambda 19740000 394800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25946e+03 1.18308e+04 1.52904e+01 3.63796e+01 -8.94140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46541e+04 -1.50709e+04 -1.23997e+05 3.06933e+04 -9.33037e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 -1.86164e+01 2.09670e-04 DD step 19744999 load imb.: force 2.4% Step Time Lambda 19745000 394900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00276e+03 1.17361e+04 2.20410e+01 7.18796e+01 -8.92565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36023e+04 -1.49347e+04 -1.22961e+05 3.05502e+04 -9.24105e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 -2.26650e+01 1.84770e-04 DD step 19749999 load imb.: force 1.9% Step Time Lambda 19750000 395000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07832e+03 1.19009e+04 1.46626e+01 8.56456e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42044e+04 -1.51353e+04 -1.23500e+05 3.08880e+04 -9.26117e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 -2.69255e+01 2.09932e-04 DD step 19754999 load imb.: force 2.4% Step Time Lambda 19755000 395100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17260e+03 1.17901e+04 1.57751e+01 4.89762e+01 -8.96569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33103e+04 -1.50548e+04 -1.22995e+05 3.05122e+04 -9.24824e+04 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 -3.02267e+01 1.93854e-04 DD step 19759999 load imb.: force 2.6% Step Time Lambda 19760000 395200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11535e+03 1.19015e+04 9.44169e+00 6.07738e+01 -8.95405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36953e+04 -1.49646e+04 -1.23113e+05 3.07676e+04 -9.23457e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 7.10120e+01 1.90783e-04 DD step 19764999 load imb.: force 1.6% Step Time Lambda 19765000 395300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27284e+03 1.17726e+04 2.02478e+01 5.01321e+01 -8.92737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38310e+04 -1.50782e+04 -1.23067e+05 3.05413e+04 -9.25258e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 -3.97050e+01 1.92787e-04 DD step 19769999 load imb.: force 3.2% Step Time Lambda 19770000 395400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87815e+03 1.18357e+04 2.85172e+01 5.21277e+01 -8.89527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36291e+04 -1.50873e+04 -1.22875e+05 3.05458e+04 -9.23288e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 4.99095e+01 1.94355e-04 DD step 19774999 load imb.: force 3.1% Step Time Lambda 19775000 395500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00101e+03 1.19122e+04 1.37504e+01 6.80607e+01 -8.87432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41719e+04 -1.48997e+04 -1.22820e+05 3.08212e+04 -9.19986e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 4.49702e+01 1.96984e-04 DD step 19779999 load imb.: force 2.3% Step Time Lambda 19780000 395600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95327e+03 1.18892e+04 1.48102e+01 6.37464e+01 -8.89202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38197e+04 -1.48239e+04 -1.22643e+05 3.08152e+04 -9.18276e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 3.40092e+01 1.97009e-04 Writing checkpoint, step 19780420 at Sat Mar 7 17:49:23 2015 DD step 19784999 load imb.: force 4.0% Step Time Lambda 19785000 395700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98493e+03 1.18961e+04 1.45571e+01 4.32524e+01 -8.91384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39026e+04 -1.50842e+04 -1.23186e+05 3.07188e+04 -9.24676e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -3.93054e+01 2.01981e-04 DD step 19789999 load imb.: force 3.3% Step Time Lambda 19790000 395800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87134e+03 1.19919e+04 2.15690e+01 5.51828e+01 -8.86367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37076e+04 -1.50165e+04 -1.22421e+05 3.03950e+04 -9.20257e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 4.38939e+01 1.88137e-04 DD step 19794999 load imb.: force 1.4% Step Time Lambda 19795000 395900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16123e+03 1.18793e+04 1.89415e+01 5.43429e+01 -8.97113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38842e+04 -1.50572e+04 -1.23539e+05 3.05929e+04 -9.29460e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -1.27939e+02 1.90329e-04 DD step 19799999 load imb.: force 3.9% Step Time Lambda 19800000 396000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98785e+03 1.20253e+04 1.12678e+01 5.83059e+01 -8.90580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41389e+04 -1.51669e+04 -1.23281e+05 3.06454e+04 -9.26355e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -1.07497e+02 2.01471e-04 DD step 19804999 load imb.: force 1.4% Step Time Lambda 19805000 396100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00287e+03 1.19271e+04 2.05713e+01 8.09480e+01 -8.94544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46557e+04 -1.50859e+04 -1.24164e+05 3.05655e+04 -9.35990e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -1.29559e+01 2.05725e-04 DD step 19809999 load imb.: force 2.9% Step Time Lambda 19810000 396200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06938e+03 1.20996e+04 1.53919e+01 5.46275e+01 -8.88848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43933e+04 -1.52017e+04 -1.23241e+05 3.07408e+04 -9.24999e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 1.15876e+01 1.91763e-04 DD step 19814999 load imb.: force 2.6% Step Time Lambda 19815000 396300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26112e+03 1.18776e+04 2.87222e+01 5.26906e+01 -8.96176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38067e+04 -1.49413e+04 -1.23145e+05 3.07097e+04 -9.24357e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 -9.98803e+00 1.89954e-04 DD step 19819999 load imb.: force 1.6% Step Time Lambda 19820000 396400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19588e+03 1.18922e+04 1.72033e+01 5.31187e+01 -8.91548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44526e+04 -1.50685e+04 -1.23517e+05 3.08364e+04 -9.26811e+04 Temperature Pressure (bar) Constr. rmsd 3.02015e+02 4.31035e+01 1.93577e-04 DD step 19824999 load imb.: force 2.2% Step Time Lambda 19825000 396500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16006e+03 1.18571e+04 2.15957e+01 7.21340e+01 -8.88958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39550e+04 -1.51062e+04 -1.22846e+05 3.04328e+04 -9.24133e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 7.52706e+01 2.04226e-04 DD step 19829999 load imb.: force 2.5% Step Time Lambda 19830000 396600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15873e+03 1.19729e+04 1.74849e+01 5.29801e+01 -8.93925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35728e+04 -1.50634e+04 -1.22827e+05 3.00115e+04 -9.28150e+04 Temperature Pressure (bar) Constr. rmsd 2.93936e+02 1.94230e+01 2.00268e-04 DD step 19834999 load imb.: force 2.6% Step Time Lambda 19835000 396700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14774e+03 1.18090e+04 1.75349e+01 7.23521e+01 -8.95895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39998e+04 -1.51097e+04 -1.23652e+05 3.09015e+04 -9.27509e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 3.68868e+01 1.99266e-04 DD step 19839999 load imb.: force 1.2% Step Time Lambda 19840000 396800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08756e+03 1.18305e+04 2.04765e+01 4.29050e+01 -8.91145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45731e+04 -1.50415e+04 -1.23748e+05 3.03576e+04 -9.33901e+04 Temperature Pressure (bar) Constr. rmsd 2.97325e+02 7.09987e+01 1.93671e-04 DD step 19844999 load imb.: force 2.8% Step Time Lambda 19845000 396900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11649e+03 1.19096e+04 2.72859e+01 5.43660e+01 -8.89952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38647e+04 -1.49092e+04 -1.22661e+05 3.03662e+04 -9.22952e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 2.26957e+01 1.95003e-04 DD step 19849999 load imb.: force 2.0% Step Time Lambda 19850000 397000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25098e+03 1.19195e+04 1.27340e+01 5.72621e+01 -8.89696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42034e+04 -1.51477e+04 -1.23080e+05 3.04682e+04 -9.26120e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 5.30603e+00 1.94088e-04 DD step 19854999 load imb.: force 3.7% Step Time Lambda 19855000 397100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90926e+03 1.20731e+04 1.83937e+01 8.87492e+01 -8.89307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46613e+04 -1.50406e+04 -1.23543e+05 3.02709e+04 -9.32722e+04 Temperature Pressure (bar) Constr. rmsd 2.96476e+02 5.34336e+01 2.04438e-04 DD step 19859999 load imb.: force 1.9% Step Time Lambda 19860000 397200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05876e+03 1.21146e+04 9.20543e+00 5.03840e+01 -8.84774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48984e+04 -1.51628e+04 -1.23306e+05 3.05059e+04 -9.27997e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 1.05258e+02 1.91950e-04 DD step 19864999 load imb.: force 4.6% Step Time Lambda 19865000 397300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03557e+03 1.16827e+04 1.63352e+01 6.10600e+01 -8.90168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41099e+04 -1.49150e+04 -1.23246e+05 3.03544e+04 -9.28917e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 6.40284e+01 1.91147e-04 DD step 19869999 load imb.: force 1.9% Step Time Lambda 19870000 397400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02501e+03 1.21717e+04 1.88950e+01 6.08317e+01 -8.91500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43599e+04 -1.50641e+04 -1.23298e+05 3.08056e+04 -9.24920e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 -4.20911e+01 1.84878e-04 DD step 19874999 load imb.: force 2.6% Step Time Lambda 19875000 397500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21769e+03 1.17694e+04 1.26919e+01 5.19230e+01 -8.87006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45100e+04 -1.49502e+04 -1.23109e+05 3.04211e+04 -9.26880e+04 Temperature Pressure (bar) Constr. rmsd 2.97948e+02 5.32249e+01 1.90153e-04 DD step 19879999 load imb.: force 2.6% Step Time Lambda 19880000 397600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82522e+03 1.16316e+04 6.33241e+00 6.76091e+01 -8.93345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30913e+04 -1.47683e+04 -1.22663e+05 3.06511e+04 -9.20123e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 -5.78007e+01 1.94511e-04 DD step 19884999 load imb.: force 1.6% Step Time Lambda 19885000 397700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02715e+03 1.17831e+04 2.17194e+01 7.54041e+01 -8.95204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38259e+04 -1.49833e+04 -1.23422e+05 3.05431e+04 -9.28791e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 -3.11739e+01 1.98432e-04 DD step 19889999 load imb.: force 3.8% Step Time Lambda 19890000 397800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90999e+03 1.17708e+04 1.57092e+01 6.32491e+01 -8.90551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33232e+04 -1.49731e+04 -1.22592e+05 3.07831e+04 -9.18085e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 -6.28126e+01 2.01998e-04 DD step 19894999 load imb.: force 3.1% Step Time Lambda 19895000 397900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17038e+03 1.17675e+04 1.71713e+01 5.81917e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43095e+04 -1.50714e+04 -1.23648e+05 3.07298e+04 -9.29179e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 3.61955e+01 1.95022e-04 DD step 19899999 load imb.: force 2.0% Step Time Lambda 19900000 398000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11620e+03 1.17963e+04 2.07924e+01 6.88392e+01 -8.90472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32647e+04 -1.49950e+04 -1.22305e+05 3.08863e+04 -9.14186e+04 Temperature Pressure (bar) Constr. rmsd 3.02503e+02 -4.07659e+01 1.99978e-04 DD step 19904999 load imb.: force 2.4% Step Time Lambda 19905000 398100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01736e+03 1.21223e+04 1.86650e+01 5.54078e+01 -8.95889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42817e+04 -1.50268e+04 -1.23684e+05 3.08682e+04 -9.28155e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 -5.24162e+00 2.09584e-04 DD step 19909999 load imb.: force 2.4% Step Time Lambda 19910000 398200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00577e+03 1.19182e+04 1.60621e+01 7.21532e+01 -8.90267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44973e+04 -1.52111e+04 -1.23723e+05 3.03934e+04 -9.33295e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 -1.15309e+02 2.00881e-04 DD step 19914999 load imb.: force 2.9% Step Time Lambda 19915000 398300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98816e+03 1.20245e+04 2.19840e+01 5.99154e+01 -8.86530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40173e+04 -1.50363e+04 -1.22612e+05 3.05145e+04 -9.20975e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 -7.25623e+01 1.85131e-04 DD step 19919999 load imb.: force 5.0% Step Time Lambda 19920000 398400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86436e+03 1.17998e+04 2.20522e+01 7.62177e+01 -8.99079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37301e+04 -1.49660e+04 -1.23841e+05 3.04481e+04 -9.33934e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 1.60050e+00 1.94620e-04 DD step 19924999 load imb.: force 1.8% Step Time Lambda 19925000 398500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93359e+03 1.18314e+04 1.07823e+01 5.63265e+01 -8.92910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37082e+04 -1.48238e+04 -1.22991e+05 3.07261e+04 -9.22648e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 5.73014e+01 1.99279e-04 DD step 19929999 load imb.: force 2.0% Step Time Lambda 19930000 398600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96205e+03 1.18495e+04 1.78901e+01 7.46950e+01 -8.92469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38763e+04 -1.49424e+04 -1.23161e+05 3.08171e+04 -9.23444e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 -7.54987e+01 2.07921e-04 DD step 19934999 load imb.: force 4.1% Step Time Lambda 19935000 398700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09074e+03 1.20183e+04 1.15171e+01 7.05312e+01 -8.90150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44274e+04 -1.50410e+04 -1.23292e+05 3.07406e+04 -9.25517e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 3.43607e+01 1.91482e-04 DD step 19939999 load imb.: force 2.6% Step Time Lambda 19940000 398800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96888e+03 1.18636e+04 2.30563e+01 5.70535e+01 -8.90554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34074e+04 -1.48613e+04 -1.22412e+05 3.09263e+04 -9.14852e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 5.83507e+00 2.08091e-04 DD step 19944999 load imb.: force 2.0% Step Time Lambda 19945000 398900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04694e+03 1.18815e+04 1.22712e+01 5.89162e+01 -8.86099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36777e+04 -1.50205e+04 -1.22308e+05 3.05240e+04 -9.17845e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 6.23309e+00 1.97151e-04 DD step 19949999 load imb.: force 3.1% Step Time Lambda 19950000 399000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96450e+03 1.18770e+04 2.80098e+01 4.22646e+01 -8.91913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38737e+04 -1.49571e+04 -1.23110e+05 3.06111e+04 -9.24992e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 2.74925e+01 1.93951e-04 DD step 19954999 load imb.: force 1.4% Step Time Lambda 19955000 399100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09617e+03 1.20345e+04 9.68412e+00 7.50934e+01 -8.93347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49592e+04 -1.51941e+04 -1.24273e+05 3.05772e+04 -9.36954e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 1.62012e+01 1.86459e-04 DD step 19959999 load imb.: force 2.5% Step Time Lambda 19960000 399200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14052e+03 1.17997e+04 1.67526e+01 6.67794e+01 -8.94023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34202e+04 -1.50003e+04 -1.22799e+05 3.10129e+04 -9.17863e+04 Temperature Pressure (bar) Constr. rmsd 3.03743e+02 -7.88033e+00 1.99296e-04 DD step 19964999 load imb.: force 4.8% Step Time Lambda 19965000 399300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15573e+03 1.19557e+04 1.71554e+01 6.60986e+01 -8.96146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34587e+04 -1.50862e+04 -1.22965e+05 3.07613e+04 -9.22035e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 -1.47378e+01 2.02899e-04 DD step 19969999 load imb.: force 3.5% Step Time Lambda 19970000 399400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21825e+03 1.19270e+04 1.97983e+01 6.60886e+01 -8.92740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40652e+04 -1.50394e+04 -1.23148e+05 3.11011e+04 -9.20464e+04 Temperature Pressure (bar) Constr. rmsd 3.04608e+02 3.91872e+01 1.99257e-04 DD step 19974999 load imb.: force 4.9% Step Time Lambda 19975000 399500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22120e+03 1.22780e+04 2.62876e+01 5.87262e+01 -8.86669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44267e+04 -1.52821e+04 -1.22792e+05 3.03881e+04 -9.24035e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 5.27074e+00 1.91617e-04 DD step 19979999 load imb.: force 2.0% Step Time Lambda 19980000 399600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13703e+03 1.21895e+04 1.19107e+01 4.61679e+01 -8.91365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41586e+04 -1.53016e+04 -1.23212e+05 3.09990e+04 -9.22131e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 -2.17416e+01 2.16314e-04 Writing checkpoint, step 19980040 at Sat Mar 7 18:04:23 2015 DD step 19984999 load imb.: force 3.4% Step Time Lambda 19985000 399700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07825e+03 1.18991e+04 1.12561e+01 6.65433e+01 -8.96881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36952e+04 -1.50528e+04 -1.23381e+05 3.04580e+04 -9.29231e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -1.72055e+01 1.98429e-04 DD step 19989999 load imb.: force 2.3% Step Time Lambda 19990000 399800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36183e+03 1.22054e+04 1.35019e+01 4.43249e+01 -8.89644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48435e+04 -1.53196e+04 -1.23503e+05 3.03993e+04 -9.31033e+04 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 1.17595e+02 1.87768e-04 DD step 19994999 load imb.: force 3.3% Step Time Lambda 19995000 399900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19006e+03 1.19134e+04 1.90583e+01 8.55732e+01 -8.92903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41958e+04 -1.51019e+04 -1.23380e+05 3.06673e+04 -9.27126e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 4.37466e+01 1.83715e-04 DD step 19999999 load imb.: force 1.4% Step Time Lambda 20000000 400000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13656e+03 1.19914e+04 2.82838e+01 5.00298e+01 -8.89916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40146e+04 -1.50657e+04 -1.22866e+05 3.08897e+04 -9.19759e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 2.20911e+01 1.95300e-04 DD step 20004999 load imb.: force 1.8% Step Time Lambda 20005000 400100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27409e+03 1.19105e+04 1.57076e+01 7.45980e+01 -8.92043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39424e+04 -1.51938e+04 -1.23066e+05 3.07339e+04 -9.23317e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 -9.18685e+01 2.01469e-04 DD step 20009999 load imb.: force 1.3% Step Time Lambda 20010000 400200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98158e+03 1.18007e+04 1.01080e+01 6.46531e+01 -8.95518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38279e+04 -1.48738e+04 -1.23396e+05 3.08202e+04 -9.25763e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 -3.98701e+01 1.84709e-04 DD step 20014999 load imb.: force 3.4% Step Time Lambda 20015000 400300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76902e+03 1.19011e+04 1.46366e+01 4.26902e+01 -8.95681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39937e+04 -1.49975e+04 -1.23832e+05 3.04621e+04 -9.33697e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -2.26630e+01 1.87065e-04 DD step 20019999 load imb.: force 3.2% Step Time Lambda 20020000 400400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06479e+03 1.18037e+04 3.51545e+01 6.68674e+01 -8.91676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38066e+04 -1.50013e+04 -1.23005e+05 3.12760e+04 -9.17291e+04 Temperature Pressure (bar) Constr. rmsd 3.06320e+02 2.68660e+01 2.03239e-04 DD step 20024999 load imb.: force 2.5% Step Time Lambda 20025000 400500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93172e+03 1.19147e+04 1.43968e+01 4.79581e+01 -8.92629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39704e+04 -1.49335e+04 -1.23258e+05 3.05255e+04 -9.27324e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 -3.55663e+01 2.10160e-04 DD step 20029999 load imb.: force 1.9% Step Time Lambda 20030000 400600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98488e+03 1.19551e+04 5.24938e+00 4.48618e+01 -8.93174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35981e+04 -1.49632e+04 -1.22889e+05 3.05523e+04 -9.23364e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -5.37675e+01 1.83925e-04 DD step 20034999 load imb.: force 1.9% Step Time Lambda 20035000 400700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05638e+03 1.19588e+04 1.79747e+01 5.79144e+01 -8.98645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34759e+04 -1.50643e+04 -1.23314e+05 3.04777e+04 -9.28360e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 -7.00060e+01 2.03447e-04 DD step 20039999 load imb.: force 2.6% Step Time Lambda 20040000 400800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06992e+03 1.18041e+04 2.57618e+01 5.16260e+01 -8.90032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36405e+04 -1.49883e+04 -1.22681e+05 3.05673e+04 -9.21134e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 1.11750e+01 2.05326e-04 DD step 20044999 load imb.: force 3.5% Step Time Lambda 20045000 400900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96377e+03 1.20512e+04 2.67899e+01 5.48687e+01 -8.89109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41675e+04 -1.51139e+04 -1.23096e+05 3.11649e+04 -9.19307e+04 Temperature Pressure (bar) Constr. rmsd 3.05233e+02 7.11225e+00 1.98899e-04 DD step 20049999 load imb.: force 2.0% Step Time Lambda 20050000 401000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10059e+03 1.18197e+04 1.24237e+01 4.29528e+01 -8.90249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43835e+04 -1.51190e+04 -1.23552e+05 3.11086e+04 -9.24432e+04 Temperature Pressure (bar) Constr. rmsd 3.04681e+02 -3.42232e+01 1.90428e-04 DD step 20054999 load imb.: force 2.2% Step Time Lambda 20055000 401100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10544e+03 1.19847e+04 2.29693e+01 7.63930e+01 -8.93331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43496e+04 -1.51372e+04 -1.23630e+05 3.10277e+04 -9.26027e+04 Temperature Pressure (bar) Constr. rmsd 3.03889e+02 6.16859e+00 2.04183e-04 DD step 20059999 load imb.: force 1.9% Step Time Lambda 20060000 401200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02100e+03 1.18127e+04 1.48476e+01 4.63635e+01 -8.92211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41021e+04 -1.49876e+04 -1.23416e+05 3.08597e+04 -9.25562e+04 Temperature Pressure (bar) Constr. rmsd 3.02243e+02 -8.66424e+01 2.07409e-04 DD step 20064999 load imb.: force 3.2% Step Time Lambda 20065000 401300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92454e+03 1.20741e+04 2.01982e+01 6.70526e+01 -8.94168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44699e+04 -1.51862e+04 -1.23987e+05 3.04903e+04 -9.34968e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 -3.48538e+01 1.96127e-04 DD step 20069999 load imb.: force 1.4% Step Time Lambda 20070000 401400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89633e+03 1.18471e+04 2.53279e+01 9.09942e+01 -8.94195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40089e+04 -1.50182e+04 -1.23587e+05 3.05157e+04 -9.30711e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 4.16945e+01 1.90052e-04 DD step 20074999 load imb.: force 3.0% Step Time Lambda 20075000 401500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06193e+03 1.21300e+04 1.74537e+01 5.85080e+01 -8.89812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45982e+04 -1.50903e+04 -1.23402e+05 3.05256e+04 -9.28763e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 -4.71909e+01 1.99317e-04 DD step 20079999 load imb.: force 2.5% Step Time Lambda 20080000 401600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02847e+03 1.18905e+04 2.24476e+01 8.70321e+01 -8.92467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36140e+04 -1.50281e+04 -1.22860e+05 3.01707e+04 -9.26897e+04 Temperature Pressure (bar) Constr. rmsd 2.95495e+02 -7.38954e+01 2.07030e-04 DD step 20084999 load imb.: force 1.5% Step Time Lambda 20085000 401700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10716e+03 1.19675e+04 1.23638e+01 6.84992e+01 -8.88981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46446e+04 -1.52114e+04 -1.23599e+05 3.08596e+04 -9.27391e+04 Temperature Pressure (bar) Constr. rmsd 3.02242e+02 4.94110e+01 1.98203e-04 DD step 20089999 load imb.: force 2.9% Step Time Lambda 20090000 401800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09998e+03 1.19262e+04 1.56155e+01 4.76675e+01 -8.94507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38696e+04 -1.51120e+04 -1.23343e+05 3.10908e+04 -9.22520e+04 Temperature Pressure (bar) Constr. rmsd 3.04506e+02 -3.92206e+01 1.97118e-04 DD step 20094999 load imb.: force 2.5% Step Time Lambda 20095000 401900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26405e+03 1.18808e+04 1.69756e+01 5.68171e+01 -8.88986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42319e+04 -1.51782e+04 -1.23090e+05 3.05178e+04 -9.25722e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 -2.16086e+00 1.92732e-04 DD step 20099999 load imb.: force 4.2% Step Time Lambda 20100000 402000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89459e+03 1.19453e+04 2.49736e+01 6.45916e+01 -8.92527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.49724e+04 -1.23345e+05 3.01223e+04 -9.32228e+04 Temperature Pressure (bar) Constr. rmsd 2.95021e+02 -1.28211e+01 1.85570e-04 DD step 20104999 load imb.: force 4.1% Step Time Lambda 20105000 402100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10997e+03 1.19080e+04 2.82460e+01 5.47093e+01 -8.92983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36186e+04 -1.48158e+04 -1.22632e+05 3.10482e+04 -9.15835e+04 Temperature Pressure (bar) Constr. rmsd 3.04090e+02 2.95141e+01 1.99624e-04 DD step 20109999 load imb.: force 4.1% Step Time Lambda 20110000 402200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04328e+03 1.16724e+04 1.59106e+01 6.03455e+01 -8.90982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35489e+04 -1.49383e+04 -1.22793e+05 3.09263e+04 -9.18671e+04 Temperature Pressure (bar) Constr. rmsd 3.02896e+02 -3.15280e+01 1.97301e-04 DD step 20114999 load imb.: force 5.4% Step Time Lambda 20115000 402300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04342e+03 1.18014e+04 3.01654e+01 6.17101e+01 -8.93010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33372e+04 -1.48790e+04 -1.22581e+05 3.06445e+04 -9.19361e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 -1.65891e+01 1.92832e-04 DD step 20119999 load imb.: force 2.2% Step Time Lambda 20120000 402400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94934e+03 1.17941e+04 3.45225e+01 6.47323e+01 -8.88141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34926e+04 -1.48979e+04 -1.22362e+05 3.07434e+04 -9.16185e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 -3.55209e+00 2.03615e-04 DD step 20124999 load imb.: force 2.7% Step Time Lambda 20125000 402500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75144e+03 1.18302e+04 1.96888e+01 6.10700e+01 -8.90892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37215e+04 -1.47009e+04 -1.22849e+05 3.03117e+04 -9.25374e+04 Temperature Pressure (bar) Constr. rmsd 2.96876e+02 -7.38186e+01 1.90183e-04 DD step 20129999 load imb.: force 1.0% Step Time Lambda 20130000 402600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00731e+03 1.18972e+04 1.59685e+01 6.53552e+01 -8.91502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38272e+04 -1.51259e+04 -1.23117e+05 3.03639e+04 -9.27536e+04 Temperature Pressure (bar) Constr. rmsd 2.97387e+02 2.62580e+01 1.99366e-04 DD step 20134999 load imb.: force 1.9% Step Time Lambda 20135000 402700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17292e+03 1.18629e+04 1.96857e+01 6.86649e+01 -8.92320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38148e+04 -1.50596e+04 -1.22982e+05 3.08195e+04 -9.21627e+04 Temperature Pressure (bar) Constr. rmsd 3.01849e+02 -9.81118e+01 1.98449e-04 DD step 20139999 load imb.: force 1.3% Step Time Lambda 20140000 402800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94487e+03 1.17863e+04 2.80672e+01 4.75169e+01 -8.85789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35218e+04 -1.50159e+04 -1.22310e+05 3.09945e+04 -9.13153e+04 Temperature Pressure (bar) Constr. rmsd 3.03563e+02 4.36702e+01 1.96015e-04 DD step 20144999 load imb.: force 2.6% Step Time Lambda 20145000 402900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03765e+03 1.18642e+04 2.76167e+01 6.50007e+01 -8.94459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40948e+04 -1.50067e+04 -1.23553e+05 3.05633e+04 -9.29895e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 -2.10687e+01 1.98845e-04 DD step 20149999 load imb.: force 2.6% Step Time Lambda 20150000 403000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01098e+03 1.19736e+04 1.42808e+01 4.93701e+01 -8.91697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40267e+04 -1.50128e+04 -1.23161e+05 3.04720e+04 -9.26890e+04 Temperature Pressure (bar) Constr. rmsd 2.98446e+02 2.14265e+01 1.98607e-04 DD step 20154999 load imb.: force 1.7% Step Time Lambda 20155000 403100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03117e+03 1.18919e+04 2.12570e+01 5.85418e+01 -8.90228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42820e+04 -1.51377e+04 -1.23440e+05 3.06184e+04 -9.28211e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 -3.54501e+00 1.92028e-04 DD step 20159999 load imb.: force 1.9% Step Time Lambda 20160000 403200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10057e+03 1.18151e+04 1.09223e+01 6.95911e+01 -8.96992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36027e+04 -1.49716e+04 -1.23277e+05 3.06956e+04 -9.25817e+04 Temperature Pressure (bar) Constr. rmsd 3.00636e+02 -7.97622e+01 2.01104e-04 DD step 20164999 load imb.: force 2.5% Step Time Lambda 20165000 403300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48921e+03 1.18794e+04 3.72224e+01 5.19722e+01 -8.92337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38098e+04 -1.51591e+04 -1.22745e+05 3.07524e+04 -9.19923e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 7.07825e+01 1.91447e-04 DD step 20169999 load imb.: force 1.8% Step Time Lambda 20170000 403400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00758e+03 1.19815e+04 1.60857e+01 6.57331e+01 -8.90520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43028e+04 -1.50163e+04 -1.23300e+05 3.07655e+04 -9.25347e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 6.07174e+01 1.92606e-04 DD step 20174999 load imb.: force 2.3% Step Time Lambda 20175000 403500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22424e+03 1.21419e+04 1.41830e+01 4.31368e+01 -8.96369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40839e+04 -1.52221e+04 -1.23519e+05 3.09252e+04 -9.25943e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 5.89905e+01 2.07952e-04 Writing checkpoint, step 20178760 at Sat Mar 7 18:19:23 2015 DD step 20179999 load imb.: force 3.0% Step Time Lambda 20180000 403600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10013e+03 1.19524e+04 2.86981e+01 5.39391e+01 -8.87725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44870e+04 -1.51416e+04 -1.23266e+05 3.06199e+04 -9.26459e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 6.35913e+01 2.06579e-04 DD step 20184999 load imb.: force 4.4% Step Time Lambda 20185000 403700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09457e+03 1.19073e+04 2.74827e+01 7.52699e+01 -8.97294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35309e+04 -1.49802e+04 -1.23136e+05 3.10228e+04 -9.21132e+04 Temperature Pressure (bar) Constr. rmsd 3.03841e+02 -7.95814e+01 1.93075e-04 DD step 20189999 load imb.: force 1.3% Step Time Lambda 20190000 403800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08884e+03 1.20139e+04 2.40794e+01 5.65380e+01 -8.93217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.51866e+04 -1.23610e+05 3.11025e+04 -9.25072e+04 Temperature Pressure (bar) Constr. rmsd 3.04621e+02 4.05675e+00 1.97385e-04 DD step 20194999 load imb.: force 1.9% Step Time Lambda 20195000 403900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28079e+03 1.21376e+04 1.23062e+01 5.62358e+01 -8.94432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42097e+04 -1.52104e+04 -1.23376e+05 3.01562e+04 -9.32202e+04 Temperature Pressure (bar) Constr. rmsd 2.95353e+02 -8.86254e+01 1.98207e-04 DD step 20199999 load imb.: force 1.5% Step Time Lambda 20200000 404000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84450e+03 1.19132e+04 2.23872e+01 7.50945e+01 -8.87517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38349e+04 -1.48587e+04 -1.22590e+05 3.08442e+04 -9.17459e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 -6.03496e+01 1.87781e-04 DD step 20204999 load imb.: force 2.0% Step Time Lambda 20205000 404100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94733e+03 1.18380e+04 9.08141e+00 5.12952e+01 -8.92416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39386e+04 -1.50723e+04 -1.23407e+05 3.01852e+04 -9.32217e+04 Temperature Pressure (bar) Constr. rmsd 2.95637e+02 -1.15170e+02 2.02088e-04 DD step 20209999 load imb.: force 3.5% Step Time Lambda 20210000 404200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86844e+03 1.21136e+04 1.02859e+01 6.05725e+01 -8.91919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39810e+04 -1.50206e+04 -1.23141e+05 3.07111e+04 -9.24296e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 -4.16868e+01 1.92990e-04 DD step 20214999 load imb.: force 3.2% Step Time Lambda 20215000 404300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00746e+03 1.18438e+04 7.95435e+00 7.13863e+01 -8.90861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.49770e+04 -1.23122e+05 3.03814e+04 -9.27401e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 -1.95378e+01 2.04167e-04 DD step 20219999 load imb.: force 3.2% Step Time Lambda 20220000 404400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07049e+03 1.18517e+04 2.62580e+01 5.91264e+01 -8.90289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39128e+04 -1.50004e+04 -1.22935e+05 3.05031e+04 -9.24314e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 1.71644e+01 2.06095e-04 DD step 20224999 load imb.: force 3.7% Step Time Lambda 20225000 404500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15011e+03 1.17944e+04 2.68475e+01 7.33188e+01 -8.92368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38818e+04 -1.51681e+04 -1.23242e+05 3.02444e+04 -9.29975e+04 Temperature Pressure (bar) Constr. rmsd 2.96217e+02 -2.35433e+01 1.95091e-04 DD step 20229999 load imb.: force 3.6% Step Time Lambda 20230000 404600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05259e+03 1.16667e+04 2.17161e+01 4.87341e+01 -8.92527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33540e+04 -1.49726e+04 -1.22790e+05 3.04480e+04 -9.23415e+04 Temperature Pressure (bar) Constr. rmsd 2.98211e+02 7.91215e+00 1.95895e-04 DD step 20234999 load imb.: force 2.0% Step Time Lambda 20235000 404700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16581e+03 1.17295e+04 1.13849e+01 7.09200e+01 -8.93366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30799e+04 -1.50551e+04 -1.22494e+05 3.00938e+04 -9.24001e+04 Temperature Pressure (bar) Constr. rmsd 2.94742e+02 -2.42184e+01 1.86653e-04 DD step 20239999 load imb.: force 1.2% Step Time Lambda 20240000 404800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02830e+03 1.18092e+04 1.26286e+01 4.95066e+01 -8.92200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37721e+04 -1.49359e+04 -1.23028e+05 3.06618e+04 -9.23665e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 -1.01417e+01 2.00635e-04 DD step 20244999 load imb.: force 3.5% Step Time Lambda 20245000 404900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91578e+03 1.20859e+04 2.52997e+01 6.42840e+01 -8.91640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46418e+04 -1.51878e+04 -1.23902e+05 3.11191e+04 -9.27832e+04 Temperature Pressure (bar) Constr. rmsd 3.04784e+02 8.10764e+01 2.22976e-04 DD step 20249999 load imb.: force 2.4% Step Time Lambda 20250000 405000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22741e+03 1.19220e+04 1.25003e+01 7.69258e+01 -8.90855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41540e+04 -1.50976e+04 -1.23098e+05 3.07803e+04 -9.23178e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 1.00456e+01 2.03103e-04 DD step 20254999 load imb.: force 2.0% Step Time Lambda 20255000 405100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05256e+03 1.18026e+04 1.68916e+01 5.66435e+01 -8.98296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40674e+04 -1.52342e+04 -1.24203e+05 3.05220e+04 -9.36805e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 -5.11791e+01 1.99201e-04 DD step 20259999 load imb.: force 1.4% Step Time Lambda 20260000 405200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07483e+03 1.18420e+04 2.10978e+01 5.11025e+01 -8.91721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40747e+04 -1.49621e+04 -1.23220e+05 3.06039e+04 -9.26159e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 2.40140e+01 1.95591e-04 DD step 20264999 load imb.: force 1.3% Step Time Lambda 20265000 405300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00644e+03 1.17323e+04 1.53391e+01 7.51253e+01 -8.93047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41218e+04 -1.50488e+04 -1.23646e+05 3.03001e+04 -9.33460e+04 Temperature Pressure (bar) Constr. rmsd 2.96762e+02 -7.07139e+00 1.93131e-04 DD step 20269999 load imb.: force 1.7% Step Time Lambda 20270000 405400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98436e+03 1.17650e+04 3.69223e+01 6.39472e+01 -8.91004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37807e+04 -1.48226e+04 -1.22853e+05 3.06090e+04 -9.22444e+04 Temperature Pressure (bar) Constr. rmsd 2.99788e+02 -7.50649e+01 1.87058e-04 DD step 20274999 load imb.: force 1.9% Step Time Lambda 20275000 405500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02478e+03 1.18230e+04 1.40108e+01 5.38891e+01 -8.91775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42943e+04 -1.49865e+04 -1.23543e+05 3.09094e+04 -9.26333e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 1.16580e+01 2.04416e-04 DD step 20279999 load imb.: force 1.6% Step Time Lambda 20280000 405600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05393e+03 1.16364e+04 1.44494e+01 5.49804e+01 -8.95328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32083e+04 -1.48590e+04 -1.22840e+05 3.02298e+04 -9.26106e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 -4.59944e+01 1.90099e-04 DD step 20284999 load imb.: force 2.5% Step Time Lambda 20285000 405700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85656e+03 1.18521e+04 2.13215e+01 5.13686e+01 -8.97211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39753e+04 -1.48354e+04 -1.23750e+05 3.05135e+04 -9.32370e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 4.43190e+01 1.94135e-04 DD step 20289999 load imb.: force 2.2% Step Time Lambda 20290000 405800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94448e+03 1.19961e+04 1.67995e+01 4.72313e+01 -8.90828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41444e+04 -1.48704e+04 -1.23093e+05 3.07660e+04 -9.23270e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 -3.86703e+01 1.92419e-04 DD step 20294999 load imb.: force 2.8% Step Time Lambda 20295000 405900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82442e+03 1.21574e+04 1.46948e+01 4.53395e+01 -8.93900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42181e+04 -1.50205e+04 -1.23587e+05 3.06461e+04 -9.29406e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 -1.05764e+02 2.01414e-04 DD step 20299999 load imb.: force 3.5% Step Time Lambda 20300000 406000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26653e+03 1.19046e+04 2.21189e+01 5.39640e+01 -8.90809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45934e+04 -1.51312e+04 -1.23558e+05 3.09568e+04 -9.26014e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 9.80983e+01 2.18743e-04 DD step 20304999 load imb.: force 1.8% Step Time Lambda 20305000 406100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01549e+03 1.17514e+04 1.91049e+01 5.01938e+01 -8.90027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40278e+04 -1.50645e+04 -1.23259e+05 3.02281e+04 -9.30307e+04 Temperature Pressure (bar) Constr. rmsd 2.96057e+02 2.14071e+01 1.91887e-04 DD step 20309999 load imb.: force 2.1% Step Time Lambda 20310000 406200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10116e+03 1.21351e+04 1.84223e+01 5.32983e+01 -8.93172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43694e+04 -1.51143e+04 -1.23493e+05 3.03534e+04 -9.31395e+04 Temperature Pressure (bar) Constr. rmsd 2.97284e+02 4.14146e+01 2.03756e-04 DD step 20314999 load imb.: force 2.6% Step Time Lambda 20315000 406300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16623e+03 1.18985e+04 1.65789e+01 6.86502e+01 -8.89053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39685e+04 -1.50509e+04 -1.22775e+05 3.06372e+04 -9.21374e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 -1.07613e+01 1.88774e-04 DD step 20319999 load imb.: force 2.4% Step Time Lambda 20320000 406400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89537e+03 1.18288e+04 1.42924e+01 5.12031e+01 -8.95828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28562e+04 -1.50214e+04 -1.22671e+05 3.03556e+04 -9.23152e+04 Temperature Pressure (bar) Constr. rmsd 2.97306e+02 3.52971e+01 1.95513e-04 DD step 20324999 load imb.: force 1.3% Step Time Lambda 20325000 406500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.16883e+04 3.00724e+01 6.91219e+01 -8.97023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32065e+04 -1.49132e+04 -1.22977e+05 3.05124e+04 -9.24645e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 -7.05624e+01 1.94464e-04 DD step 20329999 load imb.: force 1.8% Step Time Lambda 20330000 406600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41114e+03 1.19800e+04 1.62188e+01 6.82787e+01 -8.95701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42982e+04 -1.52155e+04 -1.23608e+05 3.02792e+04 -9.33290e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 -4.97551e+01 1.91742e-04 DD step 20334999 load imb.: force 3.2% Step Time Lambda 20335000 406700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95300e+03 1.20324e+04 2.01110e+01 3.95294e+01 -8.92462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44212e+04 -1.50619e+04 -1.23684e+05 3.07805e+04 -9.29037e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 7.63671e+01 1.97332e-04 DD step 20339999 load imb.: force 2.4% Step Time Lambda 20340000 406800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21917e+03 1.18144e+04 1.37539e+01 6.60341e+01 -8.91100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35098e+04 -1.50567e+04 -1.22563e+05 3.07772e+04 -9.17860e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 6.89422e+01 1.98200e-04 DD step 20344999 load imb.: force 4.7% Step Time Lambda 20345000 406900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03720e+03 1.18512e+04 2.81400e+01 6.13559e+01 -9.01136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38597e+04 -1.49977e+04 -1.23993e+05 3.09438e+04 -9.30493e+04 Temperature Pressure (bar) Constr. rmsd 3.03067e+02 -1.17436e+02 2.07975e-04 DD step 20349999 load imb.: force 3.0% Step Time Lambda 20350000 407000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99158e+03 1.20314e+04 1.78572e+01 7.28013e+01 -8.93441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40938e+04 -1.51146e+04 -1.23439e+05 3.10745e+04 -9.23643e+04 Temperature Pressure (bar) Constr. rmsd 3.04347e+02 -4.27349e+01 1.93236e-04 DD step 20354999 load imb.: force 0.9% Step Time Lambda 20355000 407100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01175e+03 1.20823e+04 2.90277e+01 6.23882e+01 -8.95708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36383e+04 -1.50816e+04 -1.23105e+05 3.11827e+04 -9.19226e+04 Temperature Pressure (bar) Constr. rmsd 3.05406e+02 4.84243e+01 2.12612e-04 DD step 20359999 load imb.: force 1.6% Step Time Lambda 20360000 407200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14163e+03 1.18870e+04 1.92048e+01 4.33716e+01 -8.93081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38937e+04 -1.50669e+04 -1.23178e+05 3.08050e+04 -9.23726e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 -4.04577e+00 1.93502e-04 DD step 20364999 load imb.: force 1.2% Step Time Lambda 20365000 407300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14811e+03 1.17065e+04 1.91039e+01 4.92720e+01 -8.94169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38834e+04 -1.49731e+04 -1.23350e+05 3.09485e+04 -9.24019e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 4.39103e+01 1.99479e-04 DD step 20369999 load imb.: force 2.1% Step Time Lambda 20370000 407400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29735e+03 1.19395e+04 1.42650e+01 4.83753e+01 -8.99978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38269e+04 -1.51339e+04 -1.23659e+05 3.05961e+04 -9.30630e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 4.00857e+01 1.97519e-04 DD step 20374999 load imb.: force 2.0% Step Time Lambda 20375000 407500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25629e+03 1.17849e+04 5.41531e+00 5.78228e+01 -8.91934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46816e+04 -1.52400e+04 -1.24010e+05 3.01261e+04 -9.38844e+04 Temperature Pressure (bar) Constr. rmsd 2.95058e+02 -5.07687e+01 1.90373e-04 Writing checkpoint, step 20378505 at Sat Mar 7 18:34:23 2015 DD step 20379999 load imb.: force 4.0% Step Time Lambda 20380000 407600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15123e+03 1.17405e+04 2.19190e+01 5.66593e+01 -8.94429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.50329e+04 -1.23747e+05 3.06193e+04 -9.31278e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 -1.03625e+00 1.92586e-04 DD step 20384999 load imb.: force 3.6% Step Time Lambda 20385000 407700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10029e+03 1.20199e+04 1.77482e+01 4.17122e+01 -8.95286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43940e+04 -1.51384e+04 -1.23881e+05 3.07622e+04 -9.31191e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -6.11657e+01 1.96396e-04 DD step 20389999 load imb.: force 4.7% Step Time Lambda 20390000 407800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03191e+03 1.17914e+04 1.75916e+01 7.26784e+01 -8.95581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38373e+04 -1.49490e+04 -1.23431e+05 3.04385e+04 -9.29923e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 3.26595e+00 2.07946e-04 DD step 20394999 load imb.: force 2.7% Step Time Lambda 20395000 407900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11689e+03 1.17618e+04 1.12165e+01 6.23499e+01 -8.94937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34666e+04 -1.49053e+04 -1.22913e+05 3.09591e+04 -9.19542e+04 Temperature Pressure (bar) Constr. rmsd 3.03217e+02 -3.35977e+01 1.95357e-04 DD step 20399999 load imb.: force 3.5% Step Time Lambda 20400000 408000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08515e+03 1.20402e+04 1.31799e+01 6.51727e+01 -8.96729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42391e+04 -1.51378e+04 -1.23846e+05 3.04597e+04 -9.33864e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 -3.34529e+01 1.88704e-04 DD step 20404999 load imb.: force 3.1% Step Time Lambda 20405000 408100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08776e+03 1.19726e+04 2.63576e+01 5.09929e+01 -8.95625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40861e+04 -1.50042e+04 -1.23515e+05 3.09508e+04 -9.25642e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 -6.46324e+01 2.04542e-04 DD step 20409999 load imb.: force 2.3% Step Time Lambda 20410000 408200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00008e+03 1.19975e+04 1.84786e+01 6.87605e+01 -8.89723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47099e+04 -1.51144e+04 -1.23712e+05 3.06305e+04 -9.30813e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 -1.12922e+01 1.91794e-04 DD step 20414999 load imb.: force 2.4% Step Time Lambda 20415000 408300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06393e+03 1.18700e+04 1.90239e+01 5.73468e+01 -8.89516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42009e+04 -1.50278e+04 -1.23170e+05 3.01607e+04 -9.30093e+04 Temperature Pressure (bar) Constr. rmsd 2.95397e+02 -2.23865e+00 1.93562e-04 DD step 20419999 load imb.: force 2.0% Step Time Lambda 20420000 408400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15512e+03 1.16815e+04 1.78835e+01 6.50778e+01 -8.90456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44209e+04 -1.49067e+04 -1.23454e+05 3.03060e+04 -9.31476e+04 Temperature Pressure (bar) Constr. rmsd 2.96820e+02 -9.70624e+00 1.90274e-04 DD step 20424999 load imb.: force 2.1% Step Time Lambda 20425000 408500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16100e+03 1.18581e+04 1.11277e+01 5.88934e+01 -8.96289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36556e+04 -1.49436e+04 -1.23139e+05 3.08880e+04 -9.22510e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 -1.21285e+01 1.90524e-04 DD step 20429999 load imb.: force 2.1% Step Time Lambda 20430000 408600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06815e+03 1.18590e+04 2.16379e+01 4.93405e+01 -8.94355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.50842e+04 -1.24088e+05 3.07626e+04 -9.33252e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 5.65070e+01 1.90074e-04 DD step 20434999 load imb.: force 1.2% Step Time Lambda 20435000 408700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25759e+03 1.18721e+04 9.00703e+00 6.35995e+01 -8.94637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40244e+04 -1.51014e+04 -1.23387e+05 3.07623e+04 -9.26249e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 -1.13447e+02 2.01165e-04 DD step 20439999 load imb.: force 2.2% Step Time Lambda 20440000 408800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18207e+03 1.18522e+04 2.21259e+01 5.28127e+01 -8.90668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46186e+04 -1.52055e+04 -1.23782e+05 3.09233e+04 -9.28584e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 -1.85641e+01 2.03653e-04 DD step 20444999 load imb.: force 2.5% Step Time Lambda 20445000 408900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13461e+03 1.20531e+04 2.13543e+01 5.51655e+01 -8.93530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44393e+04 -1.50834e+04 -1.23611e+05 3.06354e+04 -9.29761e+04 Temperature Pressure (bar) Constr. rmsd 3.00047e+02 -1.77294e+00 2.03107e-04 DD step 20449999 load imb.: force 1.5% Step Time Lambda 20450000 409000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09032e+03 1.18116e+04 1.79195e+01 5.67779e+01 -8.98965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39699e+04 -1.49046e+04 -1.23794e+05 3.09036e+04 -9.28908e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 8.37923e+01 1.93658e-04 DD step 20454999 load imb.: force 2.2% Step Time Lambda 20455000 409100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03055e+03 1.18006e+04 1.43731e+01 5.77698e+01 -8.82825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45091e+04 -1.49659e+04 -1.22854e+05 3.05561e+04 -9.22981e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 3.20832e+01 1.97619e-04 DD step 20459999 load imb.: force 3.1% Step Time Lambda 20460000 409200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95593e+03 1.20026e+04 2.16026e+01 4.63101e+01 -8.86563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47966e+04 -1.51939e+04 -1.23620e+05 3.05129e+04 -9.31074e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 5.85050e+01 1.93040e-04 DD step 20464999 load imb.: force 2.5% Step Time Lambda 20465000 409300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10760e+03 1.18347e+04 1.25612e+01 7.69869e+01 -8.97572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33085e+04 -1.49476e+04 -1.22982e+05 3.03276e+04 -9.26539e+04 Temperature Pressure (bar) Constr. rmsd 2.97032e+02 2.37162e+01 1.89475e-04 DD step 20469999 load imb.: force 2.0% Step Time Lambda 20470000 409400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33920e+03 1.16182e+04 7.08728e+00 4.66744e+01 -8.91957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40468e+04 -1.50695e+04 -1.23301e+05 3.07811e+04 -9.25198e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 9.44008e+01 2.12914e-04 DD step 20474999 load imb.: force 1.1% Step Time Lambda 20475000 409500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11651e+03 1.21225e+04 1.76604e+01 6.32143e+01 -8.91289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39259e+04 -1.51406e+04 -1.22876e+05 3.00606e+04 -9.28150e+04 Temperature Pressure (bar) Constr. rmsd 2.94416e+02 -7.30650e+01 1.82146e-04 DD step 20479999 load imb.: force 2.0% Step Time Lambda 20480000 409600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07636e+03 1.22304e+04 2.38419e+01 6.03635e+01 -8.99094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43216e+04 -1.52045e+04 -1.24044e+05 3.04039e+04 -9.36405e+04 Temperature Pressure (bar) Constr. rmsd 2.97779e+02 -5.32155e+01 2.04088e-04 DD step 20484999 load imb.: force 1.1% Step Time Lambda 20485000 409700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78484e+03 1.20672e+04 1.17061e+01 6.71926e+01 -8.93677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37963e+04 -1.49659e+04 -1.23199e+05 3.09407e+04 -9.22584e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 -5.40861e+00 2.00849e-04 DD step 20489999 load imb.: force 3.6% Step Time Lambda 20490000 409800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92180e+03 1.19867e+04 1.83644e+01 5.11352e+01 -8.90896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37554e+04 -1.50398e+04 -1.22907e+05 3.07631e+04 -9.21437e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 3.25334e+01 2.01862e-04 DD step 20494999 load imb.: force 2.6% Step Time Lambda 20495000 409900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09528e+03 1.18936e+04 2.19655e+01 6.10119e+01 -8.95257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40499e+04 -1.51039e+04 -1.23608e+05 3.05057e+04 -9.31020e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 4.58776e+01 2.04786e-04 DD step 20499999 load imb.: force 4.8% Step Time Lambda 20500000 410000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05163e+03 1.18086e+04 1.38806e+01 7.16433e+01 -8.94782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31247e+04 -1.49255e+04 -1.22583e+05 3.08181e+04 -9.17644e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 1.18436e+01 1.97061e-04 DD step 20504999 load imb.: force 2.2% Step Time Lambda 20505000 410100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04054e+03 1.19028e+04 9.33457e+00 6.93263e+01 -8.86001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43510e+04 -1.51930e+04 -1.23122e+05 3.11559e+04 -9.19663e+04 Temperature Pressure (bar) Constr. rmsd 3.05144e+02 8.09519e+00 1.93678e-04 DD step 20509999 load imb.: force 1.9% Step Time Lambda 20510000 410200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04764e+03 1.20625e+04 2.32745e+01 5.35862e+01 -8.90369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43129e+04 -1.51893e+04 -1.23352e+05 3.07657e+04 -9.25863e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 2.99420e+01 2.21474e-04 DD step 20514999 load imb.: force 2.7% Step Time Lambda 20515000 410300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04622e+03 1.17774e+04 1.25976e+01 6.03997e+01 -8.99494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39350e+04 -1.49107e+04 -1.23899e+05 3.08728e+04 -9.30257e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 1.51531e+01 1.98841e-04 DD step 20519999 load imb.: force 3.4% Step Time Lambda 20520000 410400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98578e+03 1.17527e+04 1.45936e+01 5.43706e+01 -8.93545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43788e+04 -1.49461e+04 -1.23872e+05 3.07624e+04 -9.31095e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 1.10277e+02 2.03635e-04 DD step 20524999 load imb.: force 3.4% Step Time Lambda 20525000 410500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08479e+03 1.17216e+04 1.09236e+01 6.86078e+01 -8.94652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40716e+04 -1.49795e+04 -1.23630e+05 3.05428e+04 -9.30875e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 1.17012e+02 1.92749e-04 DD step 20529999 load imb.: force 3.8% Step Time Lambda 20530000 410600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20569e+03 1.17969e+04 1.24377e+01 5.85897e+01 -8.93822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41950e+04 -1.50361e+04 -1.23540e+05 3.06195e+04 -9.29201e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 -5.03553e-01 1.90532e-04 DD step 20534999 load imb.: force 3.3% Step Time Lambda 20535000 410700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18449e+03 1.19574e+04 1.28837e+01 6.95636e+01 -8.93028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40911e+04 -1.50838e+04 -1.23253e+05 3.10373e+04 -9.22160e+04 Temperature Pressure (bar) Constr. rmsd 3.03982e+02 4.04492e+01 1.92775e-04 DD step 20539999 load imb.: force 3.3% Step Time Lambda 20540000 410800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05579e+03 1.17148e+04 1.67194e+01 7.98583e+01 -8.92870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39359e+04 -1.49517e+04 -1.23307e+05 3.05586e+04 -9.27487e+04 Temperature Pressure (bar) Constr. rmsd 2.99295e+02 1.28030e+01 1.99605e-04 DD step 20544999 load imb.: force 1.8% Step Time Lambda 20545000 410900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99218e+03 1.19389e+04 6.27494e+00 5.69941e+01 -8.89001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43833e+04 -1.51074e+04 -1.23397e+05 3.05851e+04 -9.28115e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 1.26921e+01 2.07467e-04 DD step 20549999 load imb.: force 2.2% Step Time Lambda 20550000 411000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06802e+03 1.20979e+04 1.57513e+01 7.64676e+01 -8.99170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44206e+04 -1.52698e+04 -1.24349e+05 3.01145e+04 -9.42348e+04 Temperature Pressure (bar) Constr. rmsd 2.94945e+02 -3.89339e+01 1.94647e-04 DD step 20554999 load imb.: force 2.1% Step Time Lambda 20555000 411100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11089e+03 1.19901e+04 7.45327e+00 6.30589e+01 -8.92431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43315e+04 -1.51958e+04 -1.23599e+05 3.07894e+04 -9.28095e+04 Temperature Pressure (bar) Constr. rmsd 3.01555e+02 -6.06183e+01 2.00864e-04 DD step 20559999 load imb.: force 2.6% Step Time Lambda 20560000 411200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27724e+03 1.18982e+04 1.43934e+01 7.56672e+01 -9.01905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38929e+04 -1.52481e+04 -1.24066e+05 3.03472e+04 -9.37189e+04 Temperature Pressure (bar) Constr. rmsd 2.97223e+02 -4.50911e+01 1.88351e-04 DD step 20564999 load imb.: force 1.4% Step Time Lambda 20565000 411300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04144e+03 1.19814e+04 2.23692e+01 5.15605e+01 -8.95387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.51254e+04 -1.23954e+05 3.09178e+04 -9.30361e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 3.33601e+01 1.91673e-04 DD step 20569999 load imb.: force 1.2% Step Time Lambda 20570000 411400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80774e+03 1.19684e+04 1.88649e+01 4.76253e+01 -8.92766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37180e+04 -1.50418e+04 -1.23194e+05 3.06990e+04 -9.24947e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 -1.09408e+02 1.95797e-04 DD step 20574999 load imb.: force 2.0% Step Time Lambda 20575000 411500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06040e+03 1.20062e+04 1.27581e+01 5.21061e+01 -8.97608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39806e+04 -1.50242e+04 -1.23634e+05 3.05046e+04 -9.31295e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 1.32281e+01 1.85355e-04 Writing checkpoint, step 20578220 at Sat Mar 7 18:49:23 2015 DD step 20579999 load imb.: force 4.2% Step Time Lambda 20580000 411600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98310e+03 1.18158e+04 1.38217e+01 5.28829e+01 -8.92510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35114e+04 -1.49664e+04 -1.22863e+05 3.02825e+04 -9.25807e+04 Temperature Pressure (bar) Constr. rmsd 2.96590e+02 -1.05785e+02 1.92158e-04 DD step 20584999 load imb.: force 3.3% Step Time Lambda 20585000 411700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05832e+03 1.17993e+04 1.27090e+01 6.66628e+01 -9.00114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34694e+04 -1.50001e+04 -1.23544e+05 3.03954e+04 -9.31485e+04 Temperature Pressure (bar) Constr. rmsd 2.97696e+02 -7.14354e+01 1.91802e-04 DD step 20589999 load imb.: force 1.1% Step Time Lambda 20590000 411800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11247e+03 1.18516e+04 8.65375e+00 5.47908e+01 -8.91872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42176e+04 -1.51136e+04 -1.23491e+05 3.02964e+04 -9.31944e+04 Temperature Pressure (bar) Constr. rmsd 2.96726e+02 6.71673e+01 1.93504e-04 DD step 20594999 load imb.: force 1.9% Step Time Lambda 20595000 411900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10768e+03 1.18423e+04 2.12900e+01 6.19995e+01 -8.92182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41682e+04 -1.50891e+04 -1.23442e+05 3.02916e+04 -9.31507e+04 Temperature Pressure (bar) Constr. rmsd 2.96679e+02 -4.32057e+01 1.96263e-04 DD step 20599999 load imb.: force 3.4% Step Time Lambda 20600000 412000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18110e+03 1.18589e+04 1.93739e+01 9.54501e+01 -8.95740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40775e+04 -1.48940e+04 -1.23391e+05 3.06302e+04 -9.27605e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 3.27493e+01 1.98936e-04 DD step 20604999 load imb.: force 2.8% Step Time Lambda 20605000 412100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98612e+03 1.17644e+04 2.34480e+01 5.54919e+01 -8.93523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38042e+04 -1.52025e+04 -1.23530e+05 3.05877e+04 -9.29419e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 -4.29200e+01 1.99196e-04 DD step 20609999 load imb.: force 1.8% Step Time Lambda 20610000 412200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32150e+03 1.20776e+04 9.91246e+00 7.88456e+01 -8.95155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37786e+04 -1.52596e+04 -1.23066e+05 3.08311e+04 -9.22347e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 -5.40860e+01 1.96685e-04 DD step 20614999 load imb.: force 2.8% Step Time Lambda 20615000 412300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98145e+03 1.19824e+04 1.04210e+01 5.73230e+01 -8.93570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43127e+04 -1.51272e+04 -1.23765e+05 3.10230e+04 -9.27423e+04 Temperature Pressure (bar) Constr. rmsd 3.03842e+02 7.18292e+01 2.14633e-04 DD step 20619999 load imb.: force 2.8% Step Time Lambda 20620000 412400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76874e+03 1.19792e+04 1.64721e+01 5.42088e+01 -8.94707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36310e+04 -1.49548e+04 -1.23238e+05 3.09461e+04 -9.22918e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 -1.56689e+01 1.91783e-04 DD step 20624999 load imb.: force 1.9% Step Time Lambda 20625000 412500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98645e+03 1.18696e+04 2.27441e+01 6.83235e+01 -8.95890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33577e+04 -1.49348e+04 -1.22934e+05 3.02252e+04 -9.27093e+04 Temperature Pressure (bar) Constr. rmsd 2.96028e+02 -3.85550e+01 1.84567e-04 DD step 20629999 load imb.: force 1.7% Step Time Lambda 20630000 412600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96625e+03 1.19364e+04 1.51387e+01 8.05796e+01 -8.88793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42163e+04 -1.50403e+04 -1.23138e+05 3.09323e+04 -9.22053e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 6.33593e+01 2.06470e-04 DD step 20634999 load imb.: force 4.4% Step Time Lambda 20635000 412700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19848e+03 1.16036e+04 1.32005e+01 8.32460e+01 -8.94772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35274e+04 -1.49145e+04 -1.23021e+05 3.05248e+04 -9.24958e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 9.98694e+00 1.88271e-04 DD step 20639999 load imb.: force 2.7% Step Time Lambda 20640000 412800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93319e+03 1.18951e+04 9.59740e+00 6.04609e+01 -8.92995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37261e+04 -1.49474e+04 -1.23075e+05 3.09791e+04 -9.20954e+04 Temperature Pressure (bar) Constr. rmsd 3.03413e+02 4.58261e+01 1.88837e-04 DD step 20644999 load imb.: force 2.7% Step Time Lambda 20645000 412900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12081e+03 1.16595e+04 8.96235e+00 6.60753e+01 -8.93848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43354e+04 -1.50063e+04 -1.23871e+05 3.06784e+04 -9.31927e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 -1.38421e+01 1.92076e-04 DD step 20649999 load imb.: force 2.4% Step Time Lambda 20650000 413000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00715e+03 1.17527e+04 1.20299e+01 5.31654e+01 -8.97846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36925e+04 -1.49274e+04 -1.23579e+05 3.06426e+04 -9.29369e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 4.27490e+00 1.90070e-04 DD step 20654999 load imb.: force 1.4% Step Time Lambda 20655000 413100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11349e+03 1.17482e+04 2.84670e+01 4.89303e+01 -8.93309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36571e+04 -1.49548e+04 -1.23004e+05 3.11776e+04 -9.18261e+04 Temperature Pressure (bar) Constr. rmsd 3.05357e+02 1.06575e+02 1.97933e-04 DD step 20659999 load imb.: force 3.4% Step Time Lambda 20660000 413200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08199e+03 1.18173e+04 9.04005e+00 6.10821e+01 -8.89631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43796e+04 -1.50405e+04 -1.23414e+05 3.02773e+04 -9.31366e+04 Temperature Pressure (bar) Constr. rmsd 2.96539e+02 -2.97121e+01 1.78359e-04 DD step 20664999 load imb.: force 3.9% Step Time Lambda 20665000 413300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16322e+03 1.19816e+04 1.10470e+01 6.01260e+01 -8.91985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40428e+04 -1.50856e+04 -1.23111e+05 3.08284e+04 -9.22826e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -3.43772e+01 2.01054e-04 DD step 20669999 load imb.: force 2.3% Step Time Lambda 20670000 413400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12765e+03 1.15940e+04 1.14516e+01 3.65378e+01 -8.93913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.26579e+04 -1.48048e+04 -1.22084e+05 3.06879e+04 -9.13964e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 3.80414e+00 2.03393e-04 DD step 20674999 load imb.: force 1.6% Step Time Lambda 20675000 413500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08296e+03 1.19109e+04 1.69167e+01 5.85206e+01 -8.93553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40914e+04 -1.50359e+04 -1.23413e+05 3.02258e+04 -9.31875e+04 Temperature Pressure (bar) Constr. rmsd 2.96035e+02 -3.32109e+01 1.89774e-04 DD step 20679999 load imb.: force 1.5% Step Time Lambda 20680000 413600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00418e+03 1.18468e+04 2.01107e+01 7.48900e+01 -8.89573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41462e+04 -1.50676e+04 -1.23225e+05 3.07249e+04 -9.25002e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 -7.62812e+01 1.95861e-04 DD step 20684999 load imb.: force 3.9% Step Time Lambda 20685000 413700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86533e+03 1.17945e+04 2.81904e+01 7.88832e+01 -8.95199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37787e+04 -1.50010e+04 -1.23533e+05 3.08421e+04 -9.26906e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 -4.00109e+00 1.91680e-04 DD step 20689999 load imb.: force 3.6% Step Time Lambda 20690000 413800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93858e+03 1.20359e+04 2.60779e+01 4.99565e+01 -8.94743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40970e+04 -1.50877e+04 -1.23608e+05 3.06671e+04 -9.29414e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 6.41216e+00 1.87050e-04 DD step 20694999 load imb.: force 4.2% Step Time Lambda 20695000 413900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03930e+03 1.16914e+04 2.29864e+01 4.77321e+01 -8.93018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31475e+04 -1.49133e+04 -1.22561e+05 3.04280e+04 -9.21332e+04 Temperature Pressure (bar) Constr. rmsd 2.98016e+02 -1.09338e+01 1.88843e-04 DD step 20699999 load imb.: force 2.9% Step Time Lambda 20700000 414000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85908e+03 1.19467e+04 2.97763e+01 4.17069e+01 -8.90125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37985e+04 -1.50658e+04 -1.23000e+05 3.03485e+04 -9.26512e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 5.17496e+01 1.88156e-04 DD step 20704999 load imb.: force 3.0% Step Time Lambda 20705000 414100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00315e+03 1.20000e+04 1.83293e+01 5.53841e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38411e+04 -1.51574e+04 -1.23046e+05 3.05468e+04 -9.24993e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 -1.71304e+01 2.02330e-04 DD step 20709999 load imb.: force 5.3% Step Time Lambda 20710000 414200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09310e+03 1.18742e+04 2.26441e+01 4.66556e+01 -8.94958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43646e+04 -1.51727e+04 -1.23997e+05 3.10521e+04 -9.29444e+04 Temperature Pressure (bar) Constr. rmsd 3.04128e+02 -6.59333e+01 1.96481e-04 DD step 20714999 load imb.: force 2.2% Step Time Lambda 20715000 414300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02015e+03 1.18885e+04 1.41118e+01 4.87771e+01 -8.91605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42797e+04 -1.50032e+04 -1.23472e+05 3.00452e+04 -9.34267e+04 Temperature Pressure (bar) Constr. rmsd 2.94265e+02 -2.54042e+01 1.94848e-04 DD step 20719999 load imb.: force 1.8% Step Time Lambda 20720000 414400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14803e+03 1.18519e+04 2.32004e+01 5.04887e+01 -8.94434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37550e+04 -1.51564e+04 -1.23281e+05 3.11383e+04 -9.21429e+04 Temperature Pressure (bar) Constr. rmsd 3.04972e+02 1.13997e+02 2.15404e-04 DD step 20724999 load imb.: force 1.8% Step Time Lambda 20725000 414500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91570e+03 1.18219e+04 1.47792e+01 4.88527e+01 -8.88309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30207e+04 -1.49025e+04 -1.21953e+05 3.05522e+04 -9.14006e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 1.96459e+01 1.93937e-04 DD step 20729999 load imb.: force 2.1% Step Time Lambda 20730000 414600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81536e+03 1.20783e+04 2.94696e+01 4.95523e+01 -8.92219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44890e+04 -1.50087e+04 -1.23747e+05 3.09871e+04 -9.27599e+04 Temperature Pressure (bar) Constr. rmsd 3.03491e+02 2.13150e+00 2.00184e-04 DD step 20734999 load imb.: force 1.2% Step Time Lambda 20735000 414700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07680e+03 1.20795e+04 1.88381e+01 7.78456e+01 -8.92114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39402e+04 -1.49319e+04 -1.22831e+05 3.07992e+04 -9.20314e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 4.57953e+01 1.90588e-04 DD step 20739999 load imb.: force 2.5% Step Time Lambda 20740000 414800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92625e+03 1.18870e+04 2.15404e+01 4.37536e+01 -8.95064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41127e+04 -1.49796e+04 -1.23720e+05 3.05007e+04 -9.32194e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 -1.78169e+01 1.86795e-04 DD step 20744999 load imb.: force 1.5% Step Time Lambda 20745000 414900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92967e+03 1.20384e+04 1.55815e+01 5.87546e+01 -8.98914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44716e+04 -1.51656e+04 -1.24486e+05 3.04281e+04 -9.40581e+04 Temperature Pressure (bar) Constr. rmsd 2.98016e+02 -2.69186e+01 1.92380e-04 DD step 20749999 load imb.: force 3.7% Step Time Lambda 20750000 415000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86709e+03 1.17476e+04 1.16782e+01 4.70148e+01 -8.93106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40060e+04 -1.49404e+04 -1.23584e+05 3.07040e+04 -9.28795e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 -5.19806e+01 1.90443e-04 DD step 20754999 load imb.: force 2.5% Step Time Lambda 20755000 415100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12476e+03 1.17449e+04 1.78319e+01 7.84661e+01 -8.92097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40442e+04 -1.49871e+04 -1.23275e+05 3.04372e+04 -9.28378e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 9.87729e+01 1.94958e-04 DD step 20759999 load imb.: force 0.8% Step Time Lambda 20760000 415200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04827e+03 1.18987e+04 2.29319e+01 5.40480e+01 -8.95332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44568e+04 -1.51023e+04 -1.24068e+05 3.05875e+04 -9.34808e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 -1.43786e+01 2.01024e-04 DD step 20764999 load imb.: force 2.8% Step Time Lambda 20765000 415300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08138e+03 1.19938e+04 1.06326e+01 5.47285e+01 -8.96197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41318e+04 -1.49599e+04 -1.23571e+05 3.03948e+04 -9.31761e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 2.99592e+00 2.06555e-04 DD step 20769999 load imb.: force 5.3% Step Time Lambda 20770000 415400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90759e+03 1.18628e+04 1.28172e+01 6.39747e+01 -8.90936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35491e+04 -1.48223e+04 -1.22618e+05 3.08910e+04 -9.17268e+04 Temperature Pressure (bar) Constr. rmsd 3.02550e+02 7.37437e+01 1.93215e-04 DD step 20774999 load imb.: force 3.8% Step Time Lambda 20775000 415500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04217e+03 1.20906e+04 3.46938e+01 4.58162e+01 -8.93904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.50071e+04 -1.23031e+05 3.07620e+04 -9.22695e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 1.07708e+02 2.04337e-04 Writing checkpoint, step 20777735 at Sat Mar 7 19:04:23 2015 DD step 20779999 load imb.: force 4.3% Step Time Lambda 20780000 415600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00802e+03 1.16858e+04 1.22198e+01 4.56489e+01 -8.92101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38080e+04 -1.48275e+04 -1.23094e+05 3.05879e+04 -9.25060e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 -7.92888e+01 2.05045e-04 DD step 20784999 load imb.: force 2.0% Step Time Lambda 20785000 415700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21228e+03 1.19212e+04 1.80401e+01 5.31288e+01 -8.94258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36588e+04 -1.49296e+04 -1.22810e+05 3.11674e+04 -9.16423e+04 Temperature Pressure (bar) Constr. rmsd 3.05257e+02 4.66644e+01 1.93945e-04 DD step 20789999 load imb.: force 3.0% Step Time Lambda 20790000 415800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03103e+03 1.17565e+04 2.61680e+01 5.51494e+01 -8.97001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33912e+04 -1.49208e+04 -1.23143e+05 3.08657e+04 -9.22776e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 1.41514e+02 2.09711e-04 DD step 20794999 load imb.: force 3.1% Step Time Lambda 20795000 415900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04824e+03 1.19280e+04 1.95730e+01 6.48354e+01 -8.98654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42549e+04 -1.50857e+04 -1.24145e+05 3.04874e+04 -9.36580e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 -2.67490e+01 2.02583e-04 DD step 20799999 load imb.: force 2.1% Step Time Lambda 20800000 416000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11457e+03 1.17293e+04 1.84569e+01 4.85820e+01 -8.93627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34238e+04 -1.49681e+04 -1.22844e+05 3.05319e+04 -9.23118e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 -2.52077e+00 1.92287e-04 DD step 20804999 load imb.: force 1.7% Step Time Lambda 20805000 416100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23010e+03 1.18843e+04 1.51664e+01 5.23030e+01 -8.99402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.51192e+04 -1.23960e+05 3.04899e+04 -9.34706e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 -3.73874e+00 2.04551e-04 DD step 20809999 load imb.: force 2.5% Step Time Lambda 20810000 416200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96052e+03 1.17505e+04 2.22501e+01 6.26945e+01 -8.95970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36840e+04 -1.49674e+04 -1.23452e+05 3.07324e+04 -9.27199e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 -4.54880e+01 1.92357e-04 DD step 20814999 load imb.: force 3.4% Step Time Lambda 20815000 416300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18451e+03 1.19190e+04 2.57371e+01 3.59289e+01 -8.95098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39099e+04 -1.49571e+04 -1.23212e+05 3.03438e+04 -9.28678e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 2.94146e+01 1.93248e-04 DD step 20819999 load imb.: force 3.9% Step Time Lambda 20820000 416400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18307e+03 1.21828e+04 1.08080e+01 7.78349e+01 -8.90390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44515e+04 -1.52193e+04 -1.23255e+05 3.07947e+04 -9.24606e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 8.27939e+01 1.91659e-04 DD step 20824999 load imb.: force 2.4% Step Time Lambda 20825000 416500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06560e+03 1.20576e+04 1.46579e+01 5.58137e+01 -8.94992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40879e+04 -1.49627e+04 -1.23356e+05 3.05731e+04 -9.27830e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 -7.63494e+00 1.92743e-04 DD step 20829999 load imb.: force 2.4% Step Time Lambda 20830000 416600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12647e+03 1.17374e+04 2.17514e+01 7.14372e+01 -8.91351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36507e+04 -1.50402e+04 -1.22869e+05 3.06824e+04 -9.21865e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 -7.62074e+01 1.90520e-04 DD step 20834999 load imb.: force 5.0% Step Time Lambda 20835000 416700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34004e+03 1.20140e+04 4.18125e+01 4.37153e+01 -9.00548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42558e+04 -1.52287e+04 -1.24100e+05 3.08147e+04 -9.32849e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 -3.79685e+01 2.11310e-04 DD step 20839999 load imb.: force 2.6% Step Time Lambda 20840000 416800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99760e+03 1.19884e+04 3.85078e+00 4.06642e+01 -8.93119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.50364e+04 -1.23386e+05 3.08846e+04 -9.25019e+04 Temperature Pressure (bar) Constr. rmsd 3.02487e+02 2.21031e+01 1.91174e-04 DD step 20844999 load imb.: force 3.4% Step Time Lambda 20845000 416900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15476e+03 1.18604e+04 1.44883e+01 8.97404e+01 -8.94128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+04 -1.52534e+04 -1.23854e+05 3.09149e+04 -9.29389e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 -3.65489e+01 1.92320e-04 DD step 20849999 load imb.: force 3.3% Step Time Lambda 20850000 417000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98410e+03 1.18300e+04 1.49602e+01 9.08075e+01 -8.95202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39558e+04 -1.50666e+04 -1.23623e+05 3.04466e+04 -9.31761e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 8.74697e+01 1.94449e-04 DD step 20854999 load imb.: force 2.6% Step Time Lambda 20855000 417100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01421e+03 1.18745e+04 1.04060e+01 5.17683e+01 -8.97665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40050e+04 -1.49663e+04 -1.23787e+05 3.06584e+04 -9.31285e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 -4.95852e+01 1.99861e-04 DD step 20859999 load imb.: force 1.5% Step Time Lambda 20860000 417200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08549e+03 1.17672e+04 1.21796e+01 6.23412e+01 -8.92331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42028e+04 -1.50919e+04 -1.23601e+05 3.03223e+04 -9.32784e+04 Temperature Pressure (bar) Constr. rmsd 2.96980e+02 7.65290e+01 1.86661e-04 DD step 20864999 load imb.: force 3.7% Step Time Lambda 20865000 417300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92087e+03 1.18368e+04 1.79256e+01 7.96322e+01 -8.87173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39189e+04 -1.50440e+04 -1.22825e+05 3.06490e+04 -9.21760e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 3.29595e+01 1.92681e-04 DD step 20869999 load imb.: force 1.9% Step Time Lambda 20870000 417400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93756e+03 1.17931e+04 1.65218e+01 5.49003e+01 -8.96459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35677e+04 -1.48387e+04 -1.23250e+05 3.07367e+04 -9.25136e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -8.10241e+01 2.02976e-04 DD step 20874999 load imb.: force 1.6% Step Time Lambda 20875000 417500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02388e+03 1.18826e+04 2.92161e+01 4.18777e+01 -8.94465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38863e+04 -1.50030e+04 -1.23358e+05 3.06483e+04 -9.27099e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 -6.04321e+01 2.01995e-04 DD step 20879999 load imb.: force 1.8% Step Time Lambda 20880000 417600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02408e+03 1.19345e+04 1.97953e+01 6.09224e+01 -8.93597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42532e+04 -1.50311e+04 -1.23605e+05 3.08197e+04 -9.27850e+04 Temperature Pressure (bar) Constr. rmsd 3.01851e+02 -4.53234e+01 1.91621e-04 DD step 20884999 load imb.: force 2.4% Step Time Lambda 20885000 417700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13816e+03 1.19351e+04 2.45394e+01 5.46246e+01 -8.93728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42820e+04 -1.50863e+04 -1.23589e+05 3.05780e+04 -9.30107e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 -1.01965e+02 1.85984e-04 DD step 20889999 load imb.: force 2.4% Step Time Lambda 20890000 417800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98046e+03 1.16834e+04 2.79683e+01 4.52146e+01 -8.90691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38898e+04 -1.49642e+04 -1.23186e+05 3.09798e+04 -9.22063e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 2.84909e+01 1.94324e-04 DD step 20894999 load imb.: force 4.8% Step Time Lambda 20895000 417900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07679e+03 1.16848e+04 3.95011e+01 6.39513e+01 -8.94340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41141e+04 -1.50823e+04 -1.23765e+05 3.05630e+04 -9.32025e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 2.85499e+01 2.04608e-04 DD step 20899999 load imb.: force 2.0% Step Time Lambda 20900000 418000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94079e+03 1.20156e+04 7.96673e+00 5.55866e+01 -8.91019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41229e+04 -1.51121e+04 -1.23317e+05 3.03879e+04 -9.29289e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 -5.53425e+01 2.00976e-04 DD step 20904999 load imb.: force 4.6% Step Time Lambda 20905000 418100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11424e+03 1.18624e+04 1.31711e+01 5.20634e+01 -8.94760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38869e+04 -1.51603e+04 -1.23481e+05 3.05204e+04 -9.29609e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 -4.46542e+01 2.11587e-04 DD step 20909999 load imb.: force 2.1% Step Time Lambda 20910000 418200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95059e+03 1.19092e+04 2.63254e+01 6.90435e+01 -8.90284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42538e+04 -1.50747e+04 -1.23402e+05 3.06881e+04 -9.27137e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 7.10129e+01 1.86718e-04 DD step 20914999 load imb.: force 2.3% Step Time Lambda 20915000 418300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34845e+03 1.21786e+04 1.70337e+01 7.83179e+01 -8.98080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41582e+04 -1.51167e+04 -1.23460e+05 3.06090e+04 -9.28515e+04 Temperature Pressure (bar) Constr. rmsd 2.99788e+02 -4.75847e+01 2.04696e-04 DD step 20919999 load imb.: force 3.5% Step Time Lambda 20920000 418400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08285e+03 1.19069e+04 2.29935e+01 6.96483e+01 -8.92480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42695e+04 -1.50506e+04 -1.23486e+05 3.04982e+04 -9.29874e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 3.31056e+01 1.99316e-04 DD step 20924999 load imb.: force 3.1% Step Time Lambda 20925000 418500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99766e+03 1.19281e+04 1.25216e+01 5.76153e+01 -8.91603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.49943e+04 -1.23283e+05 3.07065e+04 -9.25764e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 -1.02727e+02 2.07476e-04 DD step 20929999 load imb.: force 3.0% Step Time Lambda 20930000 418600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14678e+03 1.18507e+04 1.31461e+01 6.10285e+01 -8.91639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39474e+04 -1.49856e+04 -1.23025e+05 3.05415e+04 -9.24838e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -4.47103e+01 1.93500e-04 DD step 20934999 load imb.: force 4.4% Step Time Lambda 20935000 418700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01043e+03 1.17342e+04 7.85333e+00 8.50978e+01 -8.92204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36317e+04 -1.50002e+04 -1.23015e+05 3.07959e+04 -9.22188e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 4.14457e+00 1.93448e-04 DD step 20939999 load imb.: force 2.9% Step Time Lambda 20940000 418800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13969e+03 1.18828e+04 1.98904e+01 5.79941e+01 -8.86957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.51623e+04 -1.23213e+05 3.07238e+04 -9.24891e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 7.87448e+00 2.01628e-04 DD step 20944999 load imb.: force 2.4% Step Time Lambda 20945000 418900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11749e+03 1.18312e+04 1.96252e+01 7.90650e+01 -8.93208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37827e+04 -1.50380e+04 -1.23094e+05 3.09483e+04 -9.21459e+04 Temperature Pressure (bar) Constr. rmsd 3.03111e+02 2.60726e+01 1.92475e-04 DD step 20949999 load imb.: force 3.0% Step Time Lambda 20950000 419000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28514e+03 1.19708e+04 2.13816e+01 5.89207e+01 -8.95744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42655e+04 -1.51260e+04 -1.23630e+05 3.05313e+04 -9.30984e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -2.49326e+01 1.98358e-04 DD step 20954999 load imb.: force 2.1% Step Time Lambda 20955000 419100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05912e+03 1.17558e+04 1.08872e+01 3.48917e+01 -8.86977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39003e+04 -1.49763e+04 -1.22714e+05 3.03615e+04 -9.23521e+04 Temperature Pressure (bar) Constr. rmsd 2.97364e+02 1.54127e+01 1.92826e-04 DD step 20959999 load imb.: force 3.1% Step Time Lambda 20960000 419200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04361e+03 1.19275e+04 1.82176e+01 7.25099e+01 -8.92722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43845e+04 -1.50165e+04 -1.23611e+05 3.08491e+04 -9.27622e+04 Temperature Pressure (bar) Constr. rmsd 3.02140e+02 2.90849e+01 1.99515e-04 DD step 20964999 load imb.: force 1.8% Step Time Lambda 20965000 419300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01642e+03 1.18818e+04 1.26080e+01 5.96086e+01 -8.94290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43462e+04 -1.50204e+04 -1.23825e+05 3.03750e+04 -9.34502e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 3.71342e+01 1.97919e-04 DD step 20969999 load imb.: force 3.0% Step Time Lambda 20970000 419400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95617e+03 1.19219e+04 6.89657e+00 4.37287e+01 -8.92502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39172e+04 -1.49506e+04 -1.23189e+05 3.09715e+04 -9.22178e+04 Temperature Pressure (bar) Constr. rmsd 3.03338e+02 3.00032e+00 2.02574e-04 DD step 20974999 load imb.: force 2.7% Step Time Lambda 20975000 419500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15698e+03 1.19412e+04 1.51037e+01 6.44491e+01 -8.93036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37620e+04 -1.50271e+04 -1.22915e+05 3.03699e+04 -9.25451e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 2.67572e+01 1.93096e-04 Writing checkpoint, step 20977180 at Sat Mar 7 19:19:23 2015 DD step 20979999 load imb.: force 2.3% Step Time Lambda 20980000 419600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02622e+03 1.18276e+04 2.88131e+01 5.29849e+01 -8.93199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34195e+04 -1.49260e+04 -1.22730e+05 3.07210e+04 -9.20088e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 4.56009e+01 1.97109e-04 DD step 20984999 load imb.: force 3.5% Step Time Lambda 20985000 419700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08577e+03 1.17653e+04 1.02649e+01 4.72819e+01 -8.86415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37977e+04 -1.48878e+04 -1.22418e+05 3.13075e+04 -9.11109e+04 Temperature Pressure (bar) Constr. rmsd 3.06629e+02 -3.94194e+01 2.01464e-04 DD step 20989999 load imb.: force 1.5% Step Time Lambda 20990000 419800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14948e+03 1.18214e+04 2.59535e+01 6.84328e+01 -8.92200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35709e+04 -1.48837e+04 -1.22609e+05 3.09850e+04 -9.16242e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 -9.65483e+00 2.00652e-04 DD step 20994999 load imb.: force 2.8% Step Time Lambda 20995000 419900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07868e+03 1.18870e+04 2.30873e+01 6.12172e+01 -8.91996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35440e+04 -1.50145e+04 -1.22708e+05 3.04016e+04 -9.23065e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 3.11862e+01 1.86553e-04 DD step 20999999 load imb.: force 3.7% Step Time Lambda 21000000 420000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00573e+03 1.18272e+04 1.31632e+01 4.46884e+01 -8.94759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36808e+04 -1.49368e+04 -1.23203e+05 3.05941e+04 -9.26086e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 -1.75431e+01 2.02148e-04 DD step 21004999 load imb.: force 3.4% Step Time Lambda 21005000 420100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88759e+03 1.17976e+04 2.28684e+01 5.41618e+01 -8.93627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48231e+04 -1.47555e+04 -1.24179e+05 3.15249e+04 -9.26542e+04 Temperature Pressure (bar) Constr. rmsd 3.08758e+02 1.47179e+02 2.06844e-04 DD step 21009999 load imb.: force 2.5% Step Time Lambda 21010000 420200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03148e+03 1.19227e+04 7.67369e+00 4.33169e+01 -8.92733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41722e+04 -1.50599e+04 -1.23500e+05 3.07484e+04 -9.27518e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 -3.38089e+01 2.01956e-04 DD step 21014999 load imb.: force 1.8% Step Time Lambda 21015000 420300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90453e+03 1.18620e+04 1.90159e+01 4.61042e+01 -8.91165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34800e+04 -1.50251e+04 -1.22790e+05 3.04007e+04 -9.23893e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 4.77461e+01 1.96014e-04 DD step 21019999 load imb.: force 2.8% Step Time Lambda 21020000 420400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18044e+03 1.21591e+04 2.49930e+01 4.61241e+01 -8.97791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46920e+04 -1.52181e+04 -1.24278e+05 3.04649e+04 -9.38136e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 -1.03318e+02 1.92063e-04 DD step 21024999 load imb.: force 2.4% Step Time Lambda 21025000 420500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93357e+03 1.20979e+04 8.24135e+00 5.09601e+01 -8.89427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39298e+04 -1.50981e+04 -1.22880e+05 3.01475e+04 -9.27325e+04 Temperature Pressure (bar) Constr. rmsd 2.95268e+02 5.14781e+01 1.81770e-04 DD step 21029999 load imb.: force 3.0% Step Time Lambda 21030000 420600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13460e+03 1.19607e+04 1.88296e+01 5.02717e+01 -8.92810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38293e+04 -1.51315e+04 -1.23077e+05 3.05514e+04 -9.25260e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 -3.81131e+01 1.99331e-04 DD step 21034999 load imb.: force 2.8% Step Time Lambda 21035000 420700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11756e+03 1.18044e+04 1.80197e+01 6.38951e+01 -8.95593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36152e+04 -1.49877e+04 -1.23158e+05 3.02843e+04 -9.28740e+04 Temperature Pressure (bar) Constr. rmsd 2.96608e+02 4.78214e+01 2.05531e-04 DD step 21039999 load imb.: force 3.1% Step Time Lambda 21040000 420800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01199e+03 1.19023e+04 1.90642e+01 6.60304e+01 -8.91316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43017e+04 -1.50565e+04 -1.23490e+05 3.07033e+04 -9.27872e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 9.02159e+01 1.99122e-04 DD step 21044999 load imb.: force 4.3% Step Time Lambda 21045000 420900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96591e+03 1.17372e+04 2.26898e+01 7.38977e+01 -8.93939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35503e+04 -1.49766e+04 -1.23121e+05 3.05961e+04 -9.25250e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 9.25789e+01 1.91773e-04 DD step 21049999 load imb.: force 3.3% Step Time Lambda 21050000 421000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04890e+03 1.20557e+04 2.37643e+01 6.25374e+01 -8.93908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42088e+04 -1.49787e+04 -1.23387e+05 3.07964e+04 -9.25909e+04 Temperature Pressure (bar) Constr. rmsd 3.01624e+02 -8.40919e+00 2.02342e-04 DD step 21054999 load imb.: force 2.6% Step Time Lambda 21055000 421100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14677e+03 1.19123e+04 1.86147e+01 4.61311e+01 -8.92732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42082e+04 -1.50966e+04 -1.23454e+05 3.04614e+04 -9.29928e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 -6.21967e+01 2.02328e-04 DD step 21059999 load imb.: force 1.9% Step Time Lambda 21060000 421200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08222e+03 1.20588e+04 5.60408e+00 5.27649e+01 -8.94007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38783e+04 -1.50506e+04 -1.23130e+05 3.07658e+04 -9.23644e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 6.09206e+01 1.99630e-04 DD step 21064999 load imb.: force 3.1% Step Time Lambda 21065000 421300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00693e+03 1.17836e+04 1.68320e+01 6.11687e+01 -8.94710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40691e+04 -1.50403e+04 -1.23712e+05 3.09420e+04 -9.27699e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 -9.32844e+01 2.05812e-04 DD step 21069999 load imb.: force 1.4% Step Time Lambda 21070000 421400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06411e+03 1.19801e+04 2.44566e+01 5.34158e+01 -8.96497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44140e+04 -1.50700e+04 -1.24012e+05 3.10786e+04 -9.29330e+04 Temperature Pressure (bar) Constr. rmsd 3.04387e+02 -8.46640e+00 2.01994e-04 DD step 21074999 load imb.: force 2.7% Step Time Lambda 21075000 421500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82017e+03 1.18133e+04 1.57122e+01 6.39302e+01 -8.93326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34912e+04 -1.47896e+04 -1.22900e+05 3.07552e+04 -9.21451e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 3.07512e+01 2.00573e-04 DD step 21079999 load imb.: force 2.3% Step Time Lambda 21080000 421600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07518e+03 1.20197e+04 1.79530e+01 6.51802e+01 -8.87769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39742e+04 -1.50158e+04 -1.22589e+05 3.05217e+04 -9.20672e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 -1.42823e+01 1.93737e-04 DD step 21084999 load imb.: force 2.2% Step Time Lambda 21085000 421700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81192e+03 1.19023e+04 2.10283e+01 6.57508e+01 -8.89661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39201e+04 -1.49392e+04 -1.23024e+05 3.03933e+04 -9.26311e+04 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 -8.24295e-01 1.96135e-04 DD step 21089999 load imb.: force 2.9% Step Time Lambda 21090000 421800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99643e+03 1.18933e+04 1.12250e+01 6.80475e+01 -8.90265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40168e+04 -1.50539e+04 -1.23128e+05 3.04585e+04 -9.26698e+04 Temperature Pressure (bar) Constr. rmsd 2.98314e+02 2.47386e+01 1.91529e-04 DD step 21094999 load imb.: force 2.7% Step Time Lambda 21095000 421900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13144e+03 1.18411e+04 2.01381e+01 6.62365e+01 -8.98599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37039e+04 -1.50137e+04 -1.23519e+05 3.10020e+04 -9.25166e+04 Temperature Pressure (bar) Constr. rmsd 3.03637e+02 -7.68635e+01 2.01684e-04 DD step 21099999 load imb.: force 3.0% Step Time Lambda 21100000 422000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23657e+03 1.18117e+04 3.66257e+01 8.75097e+01 -8.96496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36285e+04 -1.49228e+04 -1.23028e+05 3.02811e+04 -9.27474e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 1.06895e+01 1.92874e-04 DD step 21104999 load imb.: force 2.2% Step Time Lambda 21105000 422100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08260e+03 1.21121e+04 9.33340e+00 8.11056e+01 -8.94083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34803e+04 -1.51030e+04 -1.22706e+05 3.01414e+04 -9.25651e+04 Temperature Pressure (bar) Constr. rmsd 2.95208e+02 -9.67568e+01 1.99700e-04 DD step 21109999 load imb.: force 2.4% Step Time Lambda 21110000 422200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03279e+03 1.16677e+04 2.79263e+01 6.98285e+01 -8.96240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32500e+04 -1.49221e+04 -1.22998e+05 3.00595e+04 -9.29383e+04 Temperature Pressure (bar) Constr. rmsd 2.94406e+02 4.13221e+01 1.86281e-04 DD step 21114999 load imb.: force 2.9% Step Time Lambda 21115000 422300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88015e+03 1.18759e+04 1.80155e+01 5.69061e+01 -8.89501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41342e+04 -1.49489e+04 -1.23202e+05 3.06347e+04 -9.25675e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 5.37170e+01 2.00645e-04 DD step 21119999 load imb.: force 1.8% Step Time Lambda 21120000 422400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90159e+03 1.20508e+04 1.07910e+01 4.75744e+01 -8.87717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44008e+04 -1.49148e+04 -1.23076e+05 3.07090e+04 -9.23675e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 5.02986e+01 2.02468e-04 DD step 21124999 load imb.: force 3.3% Step Time Lambda 21125000 422500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98975e+03 1.20011e+04 2.51578e+01 6.44656e+01 -8.87538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38384e+04 -1.50064e+04 -1.22518e+05 3.08003e+04 -9.17179e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 5.40861e+00 1.86289e-04 DD step 21129999 load imb.: force 3.2% Step Time Lambda 21130000 422600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75019e+03 1.19095e+04 2.14498e+01 5.69561e+01 -8.93882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40878e+04 -1.49382e+04 -1.23676e+05 3.06792e+04 -9.29969e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 -2.01522e+00 1.88721e-04 DD step 21134999 load imb.: force 3.1% Step Time Lambda 21135000 422700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19239e+03 1.19812e+04 1.54346e+01 5.88059e+01 -8.90855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38432e+04 -1.51386e+04 -1.22820e+05 3.03403e+04 -9.24793e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 5.74338e+00 1.94583e-04 DD step 21139999 load imb.: force 2.1% Step Time Lambda 21140000 422800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24637e+03 1.19351e+04 1.75857e+01 7.20141e+01 -8.89630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44867e+04 -1.51539e+04 -1.23333e+05 3.13278e+04 -9.20048e+04 Temperature Pressure (bar) Constr. rmsd 3.06828e+02 -6.86292e+01 1.99204e-04 DD step 21144999 load imb.: force 1.5% Step Time Lambda 21145000 422900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08250e+03 1.19049e+04 9.28536e+00 7.49719e+01 -8.93423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39601e+04 -1.49931e+04 -1.23224e+05 3.07236e+04 -9.25003e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 -3.32438e-02 1.88511e-04 DD step 21149999 load imb.: force 3.0% Step Time Lambda 21150000 423000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88582e+03 1.19074e+04 1.68909e+01 4.03840e+01 -8.89353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38570e+04 -1.49570e+04 -1.22899e+05 3.07816e+04 -9.21172e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 1.37533e+01 2.00375e-04 DD step 21154999 load imb.: force 3.9% Step Time Lambda 21155000 423100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78518e+03 1.17711e+04 2.19345e+01 7.46938e+01 -8.87817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.49344e+04 -1.23410e+05 3.04737e+04 -9.29367e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 -4.14337e+01 1.84455e-04 DD step 21159999 load imb.: force 2.2% Step Time Lambda 21160000 423200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13177e+03 1.18021e+04 2.44254e+01 4.64980e+01 -8.93601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37070e+04 -1.50202e+04 -1.23083e+05 3.02970e+04 -9.27856e+04 Temperature Pressure (bar) Constr. rmsd 2.96732e+02 -1.51279e+01 1.91573e-04 DD step 21164999 load imb.: force 1.7% Step Time Lambda 21165000 423300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22897e+03 1.18969e+04 1.57088e+01 5.90279e+01 -8.91913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43056e+04 -1.51137e+04 -1.23410e+05 3.09164e+04 -9.24936e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 -2.59498e+01 2.04589e-04 DD step 21169999 load imb.: force 2.7% Step Time Lambda 21170000 423400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23581e+03 1.17681e+04 1.19059e+01 4.88476e+01 -8.94673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35536e+04 -1.51262e+04 -1.23082e+05 3.08658e+04 -9.22167e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 -4.28028e+01 2.02644e-04 DD step 21174999 load imb.: force 3.1% Step Time Lambda 21175000 423500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84122e+03 1.18208e+04 1.48395e+01 6.17094e+01 -8.97110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32327e+04 -1.49505e+04 -1.23156e+05 3.06454e+04 -9.25102e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 1.77336e+01 1.89411e-04 Writing checkpoint, step 21176760 at Sat Mar 7 19:34:23 2015 DD step 21179999 load imb.: force 3.3% Step Time Lambda 21180000 423600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12691e+03 1.20110e+04 2.04167e+01 5.38314e+01 -8.86647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43331e+04 -1.49785e+04 -1.22764e+05 3.04230e+04 -9.23411e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 4.76766e+01 1.88895e-04 DD step 21184999 load imb.: force 1.0% Step Time Lambda 21185000 423700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06517e+03 1.19532e+04 2.70716e+01 6.89138e+01 -8.87604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.51372e+04 -1.23046e+05 3.06018e+04 -9.24447e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 5.25660e+01 1.90492e-04 DD step 21189999 load imb.: force 3.5% Step Time Lambda 21190000 423800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16345e+03 1.18326e+04 1.46793e+01 7.25500e+01 -8.93544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37382e+04 -1.49460e+04 -1.22955e+05 3.01120e+04 -9.28434e+04 Temperature Pressure (bar) Constr. rmsd 2.94920e+02 -8.42201e+01 2.12778e-04 DD step 21194999 load imb.: force 1.9% Step Time Lambda 21195000 423900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13855e+03 1.20527e+04 1.70968e+01 6.36032e+01 -8.93279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45335e+04 -1.52168e+04 -1.23806e+05 3.04113e+04 -9.33949e+04 Temperature Pressure (bar) Constr. rmsd 2.97852e+02 6.08928e+01 1.97976e-04 DD step 21199999 load imb.: force 2.5% Step Time Lambda 21200000 424000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16802e+03 1.20525e+04 3.29635e+01 5.83037e+01 -8.97512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39401e+04 -1.51968e+04 -1.23576e+05 3.05935e+04 -9.29828e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 -1.47440e+01 1.98189e-04 DD step 21204999 load imb.: force 3.0% Step Time Lambda 21205000 424100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08647e+03 1.20884e+04 2.49774e+01 5.54214e+01 -8.94228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44798e+04 -1.50236e+04 -1.23671e+05 3.04400e+04 -9.32309e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 4.44652e+01 1.97760e-04 DD step 21209999 load imb.: force 2.8% Step Time Lambda 21210000 424200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07359e+03 1.19110e+04 3.06430e+01 5.34814e+01 -8.94871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36657e+04 -1.49730e+04 -1.23057e+05 3.08323e+04 -9.22248e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 -5.19777e+01 2.03217e-04 DD step 21214999 load imb.: force 2.4% Step Time Lambda 21215000 424300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08850e+03 1.20299e+04 1.97467e+01 6.01536e+01 -8.91321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41085e+04 -1.51627e+04 -1.23205e+05 3.04567e+04 -9.27484e+04 Temperature Pressure (bar) Constr. rmsd 2.98297e+02 -4.77989e+01 1.95456e-04 DD step 21219999 load imb.: force 1.9% Step Time Lambda 21220000 424400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15254e+03 1.18250e+04 1.66341e+01 4.73892e+01 -8.94869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40898e+04 -1.50558e+04 -1.23591e+05 3.02476e+04 -9.33433e+04 Temperature Pressure (bar) Constr. rmsd 2.96248e+02 3.22203e+01 2.01163e-04 DD step 21224999 load imb.: force 1.9% Step Time Lambda 21225000 424500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95966e+03 1.18176e+04 1.30968e+01 4.54905e+01 -8.95688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36566e+04 -1.49030e+04 -1.23292e+05 3.08525e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 1.04349e+01 1.93520e-04 DD step 21229999 load imb.: force 2.0% Step Time Lambda 21230000 424600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87128e+03 1.19009e+04 1.51596e+01 6.08564e+01 -8.94802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33052e+04 -1.48618e+04 -1.22799e+05 3.06662e+04 -9.21326e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 2.33763e+01 2.04049e-04 DD step 21234999 load imb.: force 3.3% Step Time Lambda 21235000 424700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88013e+03 1.18487e+04 2.45977e+01 7.33210e+01 -8.88173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39039e+04 -1.49027e+04 -1.22797e+05 3.02406e+04 -9.25566e+04 Temperature Pressure (bar) Constr. rmsd 2.96180e+02 -5.47987e-01 1.99685e-04 DD step 21239999 load imb.: force 1.9% Step Time Lambda 21240000 424800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11784e+03 1.17890e+04 3.26533e+01 8.45668e+01 -8.95524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40967e+04 -1.50506e+04 -1.23676e+05 3.08946e+04 -9.27811e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 -8.86147e+00 2.03982e-04 DD step 21244999 load imb.: force 4.1% Step Time Lambda 21245000 424900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20565e+03 1.19425e+04 9.60490e+00 7.15543e+01 -8.96301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44028e+04 -1.51045e+04 -1.23908e+05 3.04443e+04 -9.34639e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 2.09984e+01 1.96075e-04 DD step 21249999 load imb.: force 1.5% Step Time Lambda 21250000 425000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14395e+03 1.19610e+04 2.38811e+01 5.01072e+01 -8.95122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37897e+04 -1.51250e+04 -1.23248e+05 3.03941e+04 -9.28539e+04 Temperature Pressure (bar) Constr. rmsd 2.97683e+02 -3.15405e+01 1.94184e-04 DD step 21254999 load imb.: force 3.7% Step Time Lambda 21255000 425100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24748e+03 1.19753e+04 1.73524e+01 4.56072e+01 -8.98336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39218e+04 -1.49294e+04 -1.23399e+05 3.06537e+04 -9.27453e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -4.62616e+01 2.00936e-04 DD step 21259999 load imb.: force 3.6% Step Time Lambda 21260000 425200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97303e+03 1.19502e+04 1.63007e+01 1.00230e+02 -8.94194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39319e+04 -1.50077e+04 -1.23319e+05 3.06598e+04 -9.26593e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 -1.36883e+01 1.93511e-04 DD step 21264999 load imb.: force 2.3% Step Time Lambda 21265000 425300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17678e+03 1.18493e+04 2.09146e+01 1.08835e+02 -8.92609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.51990e+04 -1.23508e+05 3.09674e+04 -9.25405e+04 Temperature Pressure (bar) Constr. rmsd 3.03298e+02 -7.75630e+01 1.99309e-04 DD step 21269999 load imb.: force 2.5% Step Time Lambda 21270000 425400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12162e+03 1.19167e+04 9.53538e+00 4.74673e+01 -8.99832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30671e+04 -1.51431e+04 -1.23098e+05 2.99747e+04 -9.31235e+04 Temperature Pressure (bar) Constr. rmsd 2.93575e+02 -1.04579e+02 1.86496e-04 DD step 21274999 load imb.: force 2.0% Step Time Lambda 21275000 425500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13937e+03 1.17875e+04 1.62128e+01 4.43422e+01 -8.93814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34275e+04 -1.50994e+04 -1.22921e+05 3.06205e+04 -9.23004e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 6.27893e+01 2.02275e-04 DD step 21279999 load imb.: force 2.0% Step Time Lambda 21280000 425600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99441e+03 1.17066e+04 1.02043e+01 5.46594e+01 -8.95610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33673e+04 -1.48263e+04 -1.22989e+05 3.08899e+04 -9.20988e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 5.62283e+01 1.95310e-04 DD step 21284999 load imb.: force 2.1% Step Time Lambda 21285000 425700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98574e+03 1.18285e+04 2.19561e+01 5.17170e+01 -8.96968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37713e+04 -1.49012e+04 -1.23481e+05 3.11711e+04 -9.23102e+04 Temperature Pressure (bar) Constr. rmsd 3.05293e+02 -3.19028e+01 1.96052e-04 DD step 21289999 load imb.: force 3.0% Step Time Lambda 21290000 425800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06194e+03 1.18071e+04 1.88643e+01 5.79192e+01 -8.91858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38761e+04 -1.50143e+04 -1.23130e+05 3.09204e+04 -9.22101e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 7.53840e+01 2.07564e-04 DD step 21294999 load imb.: force 1.4% Step Time Lambda 21295000 425900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95507e+03 1.18988e+04 1.42784e+01 7.40278e+01 -8.95164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36785e+04 -1.50701e+04 -1.23323e+05 3.03162e+04 -9.30067e+04 Temperature Pressure (bar) Constr. rmsd 2.96920e+02 -7.70211e+01 2.07449e-04 DD step 21299999 load imb.: force 0.7% Step Time Lambda 21300000 426000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16535e+03 1.19369e+04 1.69496e+01 7.50928e+01 -8.93871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40304e+04 -1.50734e+04 -1.23297e+05 3.02553e+04 -9.30414e+04 Temperature Pressure (bar) Constr. rmsd 2.96324e+02 -4.31830e+01 1.87808e-04 DD step 21304999 load imb.: force 1.7% Step Time Lambda 21305000 426100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19446e+03 1.18187e+04 1.23665e+01 4.64874e+01 -8.94288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35672e+04 -1.49375e+04 -1.22862e+05 3.08183e+04 -9.20433e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -2.45553e+01 1.94860e-04 DD step 21309999 load imb.: force 1.8% Step Time Lambda 21310000 426200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94682e+03 1.20352e+04 2.58918e+01 4.65057e+01 -8.96016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.50027e+04 -1.23730e+05 3.06756e+04 -9.30544e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -4.78798e+01 1.95960e-04 DD step 21314999 load imb.: force 2.4% Step Time Lambda 21315000 426300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90522e+03 1.18150e+04 1.27048e+01 4.29622e+01 -8.94258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37532e+04 -1.49268e+04 -1.23330e+05 3.03674e+04 -9.29624e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 -5.89873e+01 1.87609e-04 DD step 21319999 load imb.: force 4.4% Step Time Lambda 21320000 426400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89078e+03 1.18651e+04 2.71764e+01 5.71018e+01 -8.95247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39793e+04 -1.49949e+04 -1.23659e+05 3.08032e+04 -9.28556e+04 Temperature Pressure (bar) Constr. rmsd 3.01690e+02 4.62792e+01 2.11444e-04 DD step 21324999 load imb.: force 3.2% Step Time Lambda 21325000 426500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98952e+03 1.19254e+04 1.78961e+01 5.93210e+01 -8.97273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39748e+04 -1.50064e+04 -1.23716e+05 3.11590e+04 -9.25572e+04 Temperature Pressure (bar) Constr. rmsd 3.05175e+02 7.02587e+01 1.98270e-04 DD step 21329999 load imb.: force 1.9% Step Time Lambda 21330000 426600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03542e+03 1.18101e+04 1.14422e+01 7.86944e+01 -8.93392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34403e+04 -1.49810e+04 -1.22825e+05 3.08123e+04 -9.20126e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 2.13128e+01 2.18893e-04 DD step 21334999 load imb.: force 1.9% Step Time Lambda 21335000 426700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09053e+03 1.19663e+04 5.54085e+00 6.48509e+01 -8.91943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42925e+04 -1.51778e+04 -1.23537e+05 3.07494e+04 -9.27879e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 6.31871e+01 1.94287e-04 DD step 21339999 load imb.: force 2.6% Step Time Lambda 21340000 426800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97133e+03 1.19820e+04 1.56784e+01 5.09913e+01 -8.95417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37227e+04 -1.50229e+04 -1.23267e+05 3.04467e+04 -9.28207e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 8.47756e+01 1.95942e-04 DD step 21344999 load imb.: force 4.3% Step Time Lambda 21345000 426900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03581e+03 1.18832e+04 1.35138e+01 4.62189e+01 -8.92192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37479e+04 -1.49893e+04 -1.22978e+05 3.07992e+04 -9.21784e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -2.61361e+01 2.08654e-04 DD step 21349999 load imb.: force 0.9% Step Time Lambda 21350000 427000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13577e+03 1.19360e+04 1.01990e+01 6.65763e+01 -8.92784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39949e+04 -1.50509e+04 -1.23176e+05 3.02426e+04 -9.29330e+04 Temperature Pressure (bar) Constr. rmsd 2.96199e+02 2.80142e+01 1.88859e-04 DD step 21354999 load imb.: force 2.3% Step Time Lambda 21355000 427100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98288e+03 1.20130e+04 1.38349e+01 5.83424e+01 -8.89433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38822e+04 -1.50460e+04 -1.22803e+05 3.07779e+04 -9.20255e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 6.32610e+01 1.87195e-04 DD step 21359999 load imb.: force 3.4% Step Time Lambda 21360000 427200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21900e+03 1.18819e+04 1.67186e+01 5.87068e+01 -8.90158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40439e+04 -1.50682e+04 -1.22952e+05 3.09298e+04 -9.20217e+04 Temperature Pressure (bar) Constr. rmsd 3.02930e+02 2.59764e+01 1.87708e-04 DD step 21364999 load imb.: force 1.3% Step Time Lambda 21365000 427300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09825e+03 1.21059e+04 2.87063e+01 6.14418e+01 -8.94988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43164e+04 -1.51167e+04 -1.23638e+05 3.02666e+04 -9.33709e+04 Temperature Pressure (bar) Constr. rmsd 2.96435e+02 3.53648e+01 1.93592e-04 DD step 21369999 load imb.: force 1.7% Step Time Lambda 21370000 427400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38110e+03 1.20653e+04 1.59198e+01 5.45571e+01 -8.91560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40618e+04 -1.51634e+04 -1.22864e+05 3.08300e+04 -9.20344e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 1.34210e+01 1.97543e-04 DD step 21374999 load imb.: force 2.1% Step Time Lambda 21375000 427500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93943e+03 1.17323e+04 1.11257e+01 6.76543e+01 -8.91360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40774e+04 -1.49479e+04 -1.23411e+05 3.08318e+04 -9.25790e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 3.91016e+01 1.91990e-04 Writing checkpoint, step 21376460 at Sat Mar 7 19:49:23 2015 DD step 21379999 load imb.: force 2.4% Step Time Lambda 21380000 427600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96028e+03 1.19103e+04 1.07217e+01 4.99404e+01 -8.93331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38577e+04 -1.51237e+04 -1.23383e+05 3.06536e+04 -9.27296e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -4.19704e+01 1.81410e-04 DD step 21384999 load imb.: force 1.4% Step Time Lambda 21385000 427700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79523e+03 1.20636e+04 1.30013e+01 5.67513e+01 -8.91842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41291e+04 -1.50873e+04 -1.23472e+05 3.03803e+04 -9.30916e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 -1.74072e+01 1.93725e-04 DD step 21389999 load imb.: force 3.2% Step Time Lambda 21390000 427800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05909e+03 1.19478e+04 2.03618e+01 6.70634e+01 -8.95449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.50604e+04 -1.23887e+05 3.06430e+04 -9.32441e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 1.73587e+02 1.93106e-04 DD step 21394999 load imb.: force 1.0% Step Time Lambda 21395000 427900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20640e+03 1.17227e+04 3.02504e+01 7.65442e+01 -8.93624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39049e+04 -1.50901e+04 -1.23322e+05 3.11282e+04 -9.21933e+04 Temperature Pressure (bar) Constr. rmsd 3.04873e+02 3.79347e+01 1.94764e-04 DD step 21399999 load imb.: force 5.3% Step Time Lambda 21400000 428000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00485e+03 1.18448e+04 2.58222e+01 5.16584e+01 -8.91830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43507e+04 -1.49476e+04 -1.23554e+05 3.06314e+04 -9.29227e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 6.16958e+01 1.98008e-04 DD step 21404999 load imb.: force 1.6% Step Time Lambda 21405000 428100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95471e+03 1.18797e+04 9.39977e+00 4.96123e+01 -8.96400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37133e+04 -1.50360e+04 -1.23496e+05 3.06298e+04 -9.28661e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 -3.21708e+01 1.91143e-04 DD step 21409999 load imb.: force 1.3% Step Time Lambda 21410000 428200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04903e+03 1.18903e+04 1.34242e+01 8.38584e+01 -8.98453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.50199e+04 -1.23868e+05 3.14187e+04 -9.24497e+04 Temperature Pressure (bar) Constr. rmsd 3.07718e+02 8.12334e+00 1.91619e-04 DD step 21414999 load imb.: force 3.1% Step Time Lambda 21415000 428300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19581e+03 1.19413e+04 5.76325e+00 6.00867e+01 -8.91891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42755e+04 -1.51595e+04 -1.23421e+05 3.07613e+04 -9.26599e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 4.22118e+01 2.00611e-04 DD step 21419999 load imb.: force 2.2% Step Time Lambda 21420000 428400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10360e+03 1.19840e+04 2.65051e+01 3.93894e+01 -8.92143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38027e+04 -1.52089e+04 -1.23072e+05 3.08748e+04 -9.21976e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 -2.69387e+01 1.97725e-04 DD step 21424999 load imb.: force 4.0% Step Time Lambda 21425000 428500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13130e+03 1.16003e+04 1.74024e+01 4.42239e+01 -8.92329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34304e+04 -1.49284e+04 -1.22798e+05 3.08550e+04 -9.19435e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 4.48858e+01 1.96297e-04 DD step 21429999 load imb.: force 0.7% Step Time Lambda 21430000 428600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11889e+03 1.17970e+04 2.42888e+01 3.95304e+01 -8.95096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39772e+04 -1.50872e+04 -1.23594e+05 3.04207e+04 -9.31737e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 -3.92876e+01 1.97343e-04 DD step 21434999 load imb.: force 3.2% Step Time Lambda 21435000 428700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01013e+03 1.17747e+04 1.20355e+01 4.78716e+01 -8.88508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37807e+04 -1.49473e+04 -1.22734e+05 3.08065e+04 -9.19276e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 -9.15058e+01 1.93285e-04 DD step 21439999 load imb.: force 4.2% Step Time Lambda 21440000 428800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95732e+03 1.19513e+04 2.09524e+01 6.63581e+01 -8.86967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34819e+04 -1.48938e+04 -1.22076e+05 3.03519e+04 -9.17245e+04 Temperature Pressure (bar) Constr. rmsd 2.97270e+02 -1.35338e+01 1.92760e-04 DD step 21444999 load imb.: force 2.8% Step Time Lambda 21445000 428900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02185e+03 1.19658e+04 8.37594e+00 4.77673e+01 -8.93505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38657e+04 -1.50308e+04 -1.23203e+05 3.07537e+04 -9.24496e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 1.71753e+01 2.04649e-04 DD step 21449999 load imb.: force 1.6% Step Time Lambda 21450000 429000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08687e+03 1.19548e+04 2.06707e+01 4.61221e+01 -8.92826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33370e+04 -1.48727e+04 -1.22384e+05 3.02011e+04 -9.21828e+04 Temperature Pressure (bar) Constr. rmsd 2.95793e+02 -9.88007e+01 1.90777e-04 DD step 21454999 load imb.: force 2.7% Step Time Lambda 21455000 429100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84325e+03 1.19374e+04 1.02814e+01 6.21158e+01 -8.89186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39284e+04 -1.50390e+04 -1.23033e+05 3.04731e+04 -9.25599e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 -7.18270e+01 2.06015e-04 DD step 21459999 load imb.: force 4.3% Step Time Lambda 21460000 429200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08932e+03 1.21393e+04 1.03992e+01 7.49167e+01 -8.87304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36951e+04 -1.49129e+04 -1.22024e+05 3.03853e+04 -9.16391e+04 Temperature Pressure (bar) Constr. rmsd 2.97597e+02 2.09955e+00 2.01923e-04 DD step 21464999 load imb.: force 2.1% Step Time Lambda 21465000 429300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04138e+03 1.21917e+04 2.13648e+01 5.47373e+01 -8.89508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46150e+04 -1.51422e+04 -1.23399e+05 3.05163e+04 -9.28825e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 8.00321e+01 1.95771e-04 DD step 21469999 load imb.: force 1.6% Step Time Lambda 21470000 429400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12074e+03 1.21182e+04 1.30084e+01 6.61104e+01 -8.94530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43764e+04 -1.52549e+04 -1.23766e+05 3.01604e+04 -9.36059e+04 Temperature Pressure (bar) Constr. rmsd 2.95394e+02 3.30156e+01 1.99676e-04 DD step 21474999 load imb.: force 2.1% Step Time Lambda 21475000 429500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14507e+03 1.18762e+04 1.33480e+01 6.47383e+01 -8.99699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34914e+04 -1.49080e+04 -1.23270e+05 3.04780e+04 -9.27920e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 -6.61642e+01 1.95903e-04 DD step 21479999 load imb.: force 1.5% Step Time Lambda 21480000 429600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98780e+03 1.18134e+04 1.53600e+01 6.24489e+01 -8.93115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38502e+04 -1.48809e+04 -1.23164e+05 3.06580e+04 -9.25057e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 6.71622e+01 2.07751e-04 DD step 21484999 load imb.: force 3.1% Step Time Lambda 21485000 429700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02085e+03 1.17440e+04 2.15401e+01 6.79606e+01 -8.93569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34830e+04 -1.49229e+04 -1.22908e+05 3.08257e+04 -9.20828e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 2.77206e+01 1.95137e-04 DD step 21489999 load imb.: force 1.9% Step Time Lambda 21490000 429800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17008e+03 1.20865e+04 2.05864e+01 7.76330e+01 -8.96712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41604e+04 -1.53054e+04 -1.23782e+05 3.06973e+04 -9.30848e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 -5.32579e+01 1.98158e-04 DD step 21494999 load imb.: force 2.4% Step Time Lambda 21495000 429900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01711e+03 1.19262e+04 1.13873e+01 5.14147e+01 -8.88197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40267e+04 -1.48966e+04 -1.22737e+05 3.07176e+04 -9.20193e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 -7.62625e+01 1.88785e-04 DD step 21499999 load imb.: force 3.4% Step Time Lambda 21500000 430000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93585e+03 1.20508e+04 1.51669e+01 5.97038e+01 -8.94755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42575e+04 -1.50759e+04 -1.23747e+05 3.13138e+04 -9.24336e+04 Temperature Pressure (bar) Constr. rmsd 3.06691e+02 4.19585e+01 1.97783e-04 DD step 21504999 load imb.: force 2.2% Step Time Lambda 21505000 430100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04566e+03 1.20453e+04 1.09362e+01 5.51700e+01 -8.93828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43504e+04 -1.50608e+04 -1.23637e+05 3.11225e+04 -9.25145e+04 Temperature Pressure (bar) Constr. rmsd 3.04817e+02 -4.99688e+01 1.92175e-04 DD step 21509999 load imb.: force 1.2% Step Time Lambda 21510000 430200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08552e+03 1.19988e+04 1.81137e+01 4.78366e+01 -8.88751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.50808e+04 -1.22755e+05 3.10408e+04 -9.17138e+04 Temperature Pressure (bar) Constr. rmsd 3.04017e+02 -7.39802e+01 2.02337e-04 DD step 21514999 load imb.: force 1.0% Step Time Lambda 21515000 430300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89547e+03 1.20523e+04 6.75603e+00 3.70371e+01 -8.89608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33422e+04 -1.49176e+04 -1.22229e+05 3.08670e+04 -9.13620e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 -7.79681e+01 1.94415e-04 DD step 21519999 load imb.: force 2.0% Step Time Lambda 21520000 430400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93040e+03 1.17482e+04 1.94736e+01 7.12003e+01 -8.88653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38709e+04 -1.49295e+04 -1.22896e+05 3.09731e+04 -9.19232e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 -4.50082e+01 2.00059e-04 DD step 21524999 load imb.: force 3.5% Step Time Lambda 21525000 430500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97572e+03 1.19760e+04 1.90710e+01 7.05301e+01 -8.89580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44978e+04 -1.50904e+04 -1.23505e+05 3.10615e+04 -9.24433e+04 Temperature Pressure (bar) Constr. rmsd 3.04220e+02 -5.40147e+01 2.01981e-04 DD step 21529999 load imb.: force 2.5% Step Time Lambda 21530000 430600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17212e+03 1.19007e+04 1.65888e+01 6.76280e+01 -8.89911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43999e+04 -1.50683e+04 -1.23302e+05 3.04474e+04 -9.28549e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 4.38908e+01 1.92517e-04 DD step 21534999 load imb.: force 2.5% Step Time Lambda 21535000 430700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07723e+03 1.18690e+04 2.14594e+01 5.84703e+01 -8.91935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41938e+04 -1.51453e+04 -1.23506e+05 3.07070e+04 -9.27995e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 7.71378e+00 1.90792e-04 DD step 21539999 load imb.: force 2.4% Step Time Lambda 21540000 430800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94123e+03 1.17623e+04 1.12676e+01 4.78009e+01 -8.94895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31493e+04 -1.48649e+04 -1.22741e+05 3.07743e+04 -9.19668e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 -3.40670e+00 1.97264e-04 DD step 21544999 load imb.: force 1.3% Step Time Lambda 21545000 430900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98277e+03 1.18233e+04 2.24025e+01 5.39295e+01 -8.85641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.49868e+04 -1.22955e+05 3.00478e+04 -9.29073e+04 Temperature Pressure (bar) Constr. rmsd 2.94291e+02 -7.93264e+01 1.92429e-04 DD step 21549999 load imb.: force 2.9% Step Time Lambda 21550000 431000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03076e+03 1.17710e+04 1.13411e+01 4.89695e+01 -8.90363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33879e+04 -1.49822e+04 -1.22544e+05 3.08340e+04 -9.17104e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 -7.82626e+00 1.89398e-04 DD step 21554999 load imb.: force 2.7% Step Time Lambda 21555000 431100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00261e+03 1.18941e+04 1.42922e+01 6.20699e+01 -8.90533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39991e+04 -1.50162e+04 -1.23096e+05 3.04081e+04 -9.26874e+04 Temperature Pressure (bar) Constr. rmsd 2.97820e+02 -7.42866e+01 1.94871e-04 DD step 21559999 load imb.: force 2.3% Step Time Lambda 21560000 431200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38698e+03 1.20165e+04 2.00388e+01 7.48592e+01 -8.94062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42610e+04 -1.51476e+04 -1.23316e+05 3.03540e+04 -9.29624e+04 Temperature Pressure (bar) Constr. rmsd 2.97290e+02 -3.84837e+01 2.08269e-04 DD step 21564999 load imb.: force 2.6% Step Time Lambda 21565000 431300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07917e+03 1.21200e+04 1.74987e+01 6.40295e+01 -8.90067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44603e+04 -1.51476e+04 -1.23334e+05 3.08382e+04 -9.24957e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 -6.96397e+01 1.98877e-04 DD step 21569999 load imb.: force 2.5% Step Time Lambda 21570000 431400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01839e+03 1.21427e+04 2.17432e+01 5.37494e+01 -8.84682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40445e+04 -1.51069e+04 -1.22383e+05 3.09058e+04 -9.14771e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 2.11151e+01 1.96902e-04 DD step 21574999 load imb.: force 2.1% Step Time Lambda 21575000 431500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96946e+03 1.18989e+04 1.84417e+01 8.33326e+01 -8.88528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42985e+04 -1.49043e+04 -1.23085e+05 3.08812e+04 -9.22042e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 5.62276e+01 2.06085e-04 Writing checkpoint, step 21576450 at Sat Mar 7 20:04:23 2015 DD step 21579999 load imb.: force 1.6% Step Time Lambda 21580000 431600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78835e+03 1.18200e+04 9.94196e+00 6.31950e+01 -8.88489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36674e+04 -1.49519e+04 -1.22787e+05 3.03660e+04 -9.24208e+04 Temperature Pressure (bar) Constr. rmsd 2.97408e+02 -5.72383e+00 1.88748e-04 DD step 21584999 load imb.: force 3.6% Step Time Lambda 21585000 431700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01171e+03 1.18482e+04 1.98155e+01 5.85345e+01 -8.90976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37704e+04 -1.49647e+04 -1.22894e+05 3.07715e+04 -9.21230e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 -8.32619e+01 2.05356e-04 DD step 21589999 load imb.: force 2.0% Step Time Lambda 21590000 431800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06389e+03 1.18675e+04 1.54586e+01 6.87610e+01 -8.89765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33575e+04 -1.49984e+04 -1.22317e+05 3.04018e+04 -9.19150e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 -1.01519e+02 1.96351e-04 DD step 21594999 load imb.: force 3.3% Step Time Lambda 21595000 431900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77247e+03 1.18889e+04 1.27544e+01 5.32605e+01 -9.01010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37264e+04 -1.49650e+04 -1.24065e+05 3.07809e+04 -9.32841e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 -9.54454e+01 2.06856e-04 DD step 21599999 load imb.: force 2.4% Step Time Lambda 21600000 432000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08210e+03 1.20033e+04 9.46600e+00 6.71179e+01 -8.90887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35539e+04 -1.50387e+04 -1.22519e+05 3.06701e+04 -9.18491e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 2.76558e-01 2.05533e-04 DD step 21604999 load imb.: force 2.3% Step Time Lambda 21605000 432100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21753e+03 1.21307e+04 2.34451e+01 6.68833e+01 -8.90168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36412e+04 -1.50410e+04 -1.22260e+05 3.08428e+04 -9.14176e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 -6.12547e+01 2.05686e-04 DD step 21609999 load imb.: force 2.6% Step Time Lambda 21610000 432200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12983e+03 1.17845e+04 1.93915e+01 5.70939e+01 -8.98465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39672e+04 -1.49785e+04 -1.23802e+05 3.07791e+04 -9.30224e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 3.79477e+01 1.99474e-04 DD step 21614999 load imb.: force 5.5% Step Time Lambda 21615000 432300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00317e+03 1.20051e+04 1.83172e+01 4.11036e+01 -8.91120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39640e+04 -1.50457e+04 -1.23054e+05 3.03857e+04 -9.26683e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 -1.11301e+01 1.93824e-04 DD step 21619999 load imb.: force 3.3% Step Time Lambda 21620000 432400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08668e+03 1.20059e+04 1.47528e+01 7.35663e+01 -8.93461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42529e+04 -1.51490e+04 -1.23567e+05 3.05783e+04 -9.29888e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 -7.27519e+01 1.93077e-04 DD step 21624999 load imb.: force 2.1% Step Time Lambda 21625000 432500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15010e+03 1.19320e+04 7.59160e+00 7.42326e+01 -8.89784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39313e+04 -1.50585e+04 -1.22804e+05 3.10003e+04 -9.18040e+04 Temperature Pressure (bar) Constr. rmsd 3.03620e+02 -4.17042e+01 1.96342e-04 DD step 21629999 load imb.: force 1.9% Step Time Lambda 21630000 432600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04052e+03 1.19372e+04 2.14289e+01 6.99590e+01 -8.90134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42236e+04 -1.51068e+04 -1.23275e+05 3.04612e+04 -9.28135e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 2.01478e+01 1.95497e-04 DD step 21634999 load imb.: force 3.6% Step Time Lambda 21635000 432700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02372e+03 1.20439e+04 1.78893e+01 5.99826e+01 -8.93543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40181e+04 -1.50675e+04 -1.23294e+05 3.11085e+04 -9.21859e+04 Temperature Pressure (bar) Constr. rmsd 3.04680e+02 4.49479e+00 1.98623e-04 DD step 21639999 load imb.: force 3.6% Step Time Lambda 21640000 432800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05134e+03 1.21482e+04 8.62391e+00 4.40446e+01 -8.92501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.50838e+04 -1.23349e+05 3.08078e+04 -9.25415e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 5.23306e+01 1.97261e-04 DD step 21644999 load imb.: force 4.2% Step Time Lambda 21645000 432900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90074e+03 1.18435e+04 1.74442e+01 6.10221e+01 -8.88411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38817e+04 -1.48974e+04 -1.22797e+05 3.07823e+04 -9.20152e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 6.69137e+00 2.00469e-04 DD step 21649999 load imb.: force 2.2% Step Time Lambda 21650000 433000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14058e+03 1.20085e+04 8.58131e+00 5.44996e+01 -8.97339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35763e+04 -1.50458e+04 -1.23144e+05 3.03950e+04 -9.27489e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 1.31361e+01 1.92726e-04 DD step 21654999 load imb.: force 4.0% Step Time Lambda 21655000 433100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13551e+03 1.19466e+04 2.35852e+01 6.43136e+01 -8.98445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40230e+04 -1.50812e+04 -1.23779e+05 3.11337e+04 -9.26451e+04 Temperature Pressure (bar) Constr. rmsd 3.04927e+02 -3.01626e+01 1.95265e-04 DD step 21659999 load imb.: force 3.6% Step Time Lambda 21660000 433200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04328e+03 1.18165e+04 1.65814e+01 4.67300e+01 -8.84906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36997e+04 -1.49450e+04 -1.22212e+05 3.04417e+04 -9.17706e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -1.53922e+02 1.89777e-04 DD step 21664999 load imb.: force 2.5% Step Time Lambda 21665000 433300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90785e+03 1.18390e+04 2.18137e+01 5.37824e+01 -8.92832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37178e+04 -1.48732e+04 -1.23052e+05 3.09326e+04 -9.21192e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 6.72685e+01 2.04015e-04 DD step 21669999 load imb.: force 1.4% Step Time Lambda 21670000 433400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08825e+03 1.19720e+04 2.11018e+01 5.58733e+01 -8.93953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39887e+04 -1.49805e+04 -1.23227e+05 3.03164e+04 -9.29108e+04 Temperature Pressure (bar) Constr. rmsd 2.96922e+02 -1.07094e+02 1.91654e-04 DD step 21674999 load imb.: force 2.1% Step Time Lambda 21675000 433500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04669e+03 1.18998e+04 2.06528e+01 6.21235e+01 -8.97817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37076e+04 -1.49606e+04 -1.23421e+05 3.07786e+04 -9.26420e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 3.89725e+01 1.98475e-04 DD step 21679999 load imb.: force 1.2% Step Time Lambda 21680000 433600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13171e+03 1.18717e+04 1.78078e+01 5.78823e+01 -8.94903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37895e+04 -1.49750e+04 -1.23176e+05 3.05642e+04 -9.26114e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 -3.61466e+01 2.17232e-04 DD step 21684999 load imb.: force 2.2% Step Time Lambda 21685000 433700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18314e+03 1.20394e+04 1.97003e+01 6.52651e+01 -8.95694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40315e+04 -1.50701e+04 -1.23363e+05 3.08113e+04 -9.25522e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 1.33226e+01 1.94166e-04 DD step 21689999 load imb.: force 2.6% Step Time Lambda 21690000 433800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96949e+03 1.18439e+04 2.12495e+01 6.71795e+01 -8.90304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39314e+04 -1.49667e+04 -1.23027e+05 3.05198e+04 -9.25068e+04 Temperature Pressure (bar) Constr. rmsd 2.98914e+02 -7.90768e+00 1.99376e-04 DD step 21694999 load imb.: force 3.2% Step Time Lambda 21695000 433900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21953e+03 1.19630e+04 2.38918e+01 6.48248e+01 -8.95434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37382e+04 -1.50482e+04 -1.23059e+05 3.05315e+04 -9.25271e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 3.85508e+01 1.90662e-04 DD step 21699999 load imb.: force 2.4% Step Time Lambda 21700000 434000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98367e+03 1.19077e+04 1.14695e+01 5.11690e+01 -8.92115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38440e+04 -1.49337e+04 -1.23035e+05 3.08664e+04 -9.21688e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 1.17434e+01 1.85176e-04 DD step 21704999 load imb.: force 1.2% Step Time Lambda 21705000 434100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05818e+03 1.20709e+04 2.66188e+01 5.09146e+01 -8.88726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35786e+04 -1.49526e+04 -1.22197e+05 3.07304e+04 -9.14668e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 5.06257e+01 1.98381e-04 DD step 21709999 load imb.: force 3.1% Step Time Lambda 21710000 434200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04952e+03 1.18566e+04 1.77598e+01 7.64968e+01 -8.86980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39742e+04 -1.49808e+04 -1.22653e+05 3.04826e+04 -9.21700e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 4.04537e+01 1.91747e-04 DD step 21714999 load imb.: force 2.8% Step Time Lambda 21715000 434300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21985e+03 1.17106e+04 2.56129e+01 5.41178e+01 -8.98609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28387e+04 -1.49587e+04 -1.22648e+05 3.03672e+04 -9.22810e+04 Temperature Pressure (bar) Constr. rmsd 2.97420e+02 -4.09728e+01 1.93627e-04 DD step 21719999 load imb.: force 2.5% Step Time Lambda 21720000 434400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04966e+03 1.19549e+04 1.58990e+01 6.71054e+01 -8.92838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41109e+04 -1.48731e+04 -1.23180e+05 3.02380e+04 -9.29422e+04 Temperature Pressure (bar) Constr. rmsd 2.96155e+02 -5.90000e+01 1.94860e-04 DD step 21724999 load imb.: force 1.7% Step Time Lambda 21725000 434500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10945e+03 1.20512e+04 2.15393e+01 5.87973e+01 -8.93378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37634e+04 -1.51853e+04 -1.23046e+05 3.10626e+04 -9.19830e+04 Temperature Pressure (bar) Constr. rmsd 3.04231e+02 1.30807e+01 2.03930e-04 DD step 21729999 load imb.: force 2.4% Step Time Lambda 21730000 434600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07247e+03 1.20162e+04 1.72695e+01 5.70959e+01 -8.87480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.51121e+04 -1.23467e+05 3.07024e+04 -9.27648e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 1.00655e+02 2.04652e-04 DD step 21734999 load imb.: force 2.7% Step Time Lambda 21735000 434700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19815e+03 1.20788e+04 1.00882e+01 5.77829e+01 -8.93144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41213e+04 -1.51466e+04 -1.23237e+05 3.12868e+04 -9.19507e+04 Temperature Pressure (bar) Constr. rmsd 3.06426e+02 -4.86221e-01 2.04259e-04 DD step 21739999 load imb.: force 1.9% Step Time Lambda 21740000 434800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04805e+03 1.16526e+04 2.91719e+01 6.98688e+01 -8.91427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38341e+04 -1.49020e+04 -1.23079e+05 3.05290e+04 -9.25501e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 -3.65220e+01 1.91116e-04 DD step 21744999 load imb.: force 1.7% Step Time Lambda 21745000 434900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04800e+03 1.17100e+04 1.83245e+01 5.05840e+01 -8.92754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41323e+04 -1.49672e+04 -1.23548e+05 3.07213e+04 -9.28266e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 7.30121e+01 1.85811e-04 DD step 21749999 load imb.: force 3.4% Step Time Lambda 21750000 435000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90962e+03 1.17778e+04 2.17342e+01 6.14430e+01 -8.94704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32790e+04 -1.49247e+04 -1.22904e+05 3.05679e+04 -9.23357e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 -7.39194e+01 1.94916e-04 DD step 21754999 load imb.: force 1.9% Step Time Lambda 21755000 435100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92735e+03 1.19307e+04 1.06753e+01 6.14888e+01 -8.94959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37529e+04 -1.48872e+04 -1.23206e+05 3.09774e+04 -9.22283e+04 Temperature Pressure (bar) Constr. rmsd 3.03396e+02 -2.92979e+01 2.05247e-04 DD step 21759999 load imb.: force 1.5% Step Time Lambda 21760000 435200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03155e+03 1.18922e+04 1.63431e+01 5.97879e+01 -8.88440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39105e+04 -1.49936e+04 -1.22748e+05 3.11694e+04 -9.15789e+04 Temperature Pressure (bar) Constr. rmsd 3.05276e+02 5.25305e+01 2.05159e-04 DD step 21764999 load imb.: force 3.5% Step Time Lambda 21765000 435300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92434e+03 1.18154e+04 1.65720e+01 5.64817e+01 -8.93685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34943e+04 -1.46890e+04 -1.22739e+05 3.08174e+04 -9.19216e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 -1.34474e+01 2.07188e-04 DD step 21769999 load imb.: force 1.6% Step Time Lambda 21770000 435400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06742e+03 1.19262e+04 1.36740e+01 5.61428e+01 -8.91428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37701e+04 -1.49929e+04 -1.22842e+05 3.03948e+04 -9.24476e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 1.20860e+01 2.01661e-04 DD step 21774999 load imb.: force 2.6% Step Time Lambda 21775000 435500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83320e+03 1.17808e+04 2.95774e+01 4.11415e+01 -8.99732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33458e+04 -1.48880e+04 -1.23522e+05 3.04402e+04 -9.30821e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 6.57745e+01 1.96374e-04 Writing checkpoint, step 21776235 at Sat Mar 7 20:19:23 2015 DD step 21779999 load imb.: force 3.0% Step Time Lambda 21780000 435600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10650e+03 1.20495e+04 2.50210e+01 6.34656e+01 -8.89390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47451e+04 -1.52515e+04 -1.23691e+05 3.03846e+04 -9.33065e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 -1.17201e+01 1.81085e-04 DD step 21784999 load imb.: force 1.6% Step Time Lambda 21785000 435700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94351e+03 1.18189e+04 1.77438e+01 4.77667e+01 -8.91841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38720e+04 -1.49236e+04 -1.23152e+05 3.06892e+04 -9.24627e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -2.92873e+00 2.02432e-04 DD step 21789999 load imb.: force 2.1% Step Time Lambda 21790000 435800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02346e+03 1.19558e+04 2.24767e+01 5.82490e+01 -8.94760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.51264e+04 -1.23487e+05 3.11829e+04 -9.23043e+04 Temperature Pressure (bar) Constr. rmsd 3.05408e+02 2.60139e+01 2.03063e-04 DD step 21794999 load imb.: force 2.8% Step Time Lambda 21795000 435900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09132e+03 1.17308e+04 1.79472e+01 5.06877e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35264e+04 -1.48136e+04 -1.22794e+05 3.01778e+04 -9.26164e+04 Temperature Pressure (bar) Constr. rmsd 2.95565e+02 -4.45808e+00 2.04544e-04 DD step 21799999 load imb.: force 3.6% Step Time Lambda 21800000 436000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84832e+03 1.18422e+04 1.58044e+01 4.69507e+01 -8.94304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41851e+04 -1.50104e+04 -1.23873e+05 3.00704e+04 -9.38022e+04 Temperature Pressure (bar) Constr. rmsd 2.94513e+02 5.70810e+01 1.89634e-04 DD step 21804999 load imb.: force 2.9% Step Time Lambda 21805000 436100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94339e+03 1.16999e+04 2.11362e+01 6.26211e+01 -8.89981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35534e+04 -1.47776e+04 -1.22602e+05 3.01124e+04 -9.24896e+04 Temperature Pressure (bar) Constr. rmsd 2.94925e+02 -9.09778e+01 1.90893e-04 DD step 21809999 load imb.: force 3.8% Step Time Lambda 21810000 436200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84228e+03 1.19453e+04 3.38090e+01 5.87222e+01 -8.92979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40003e+04 -1.51047e+04 -1.23523e+05 3.05612e+04 -9.29616e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 2.65072e+01 1.97843e-04 DD step 21814999 load imb.: force 3.1% Step Time Lambda 21815000 436300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01326e+03 1.17664e+04 1.83404e+01 5.50362e+01 -8.89112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37989e+04 -1.50050e+04 -1.22862e+05 3.12028e+04 -9.16593e+04 Temperature Pressure (bar) Constr. rmsd 3.05603e+02 -3.82232e+01 1.89574e-04 DD step 21819999 load imb.: force 3.2% Step Time Lambda 21820000 436400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15202e+03 1.20662e+04 1.22780e+01 6.67056e+01 -8.91383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35038e+04 -1.50026e+04 -1.22347e+05 3.04225e+04 -9.19250e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -6.16627e+01 1.92068e-04 DD step 21824999 load imb.: force 1.7% Step Time Lambda 21825000 436500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88802e+03 1.22237e+04 1.66756e+01 5.87574e+01 -8.88876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49134e+04 -1.51462e+04 -1.23760e+05 3.06765e+04 -9.30835e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 -2.01388e+00 2.02581e-04 DD step 21829999 load imb.: force 3.2% Step Time Lambda 21830000 436600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78181e+03 1.19606e+04 1.54586e+01 5.73437e+01 -8.85556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38875e+04 -1.49904e+04 -1.22618e+05 3.08574e+04 -9.17610e+04 Temperature Pressure (bar) Constr. rmsd 3.02221e+02 -2.92217e+01 1.98118e-04 DD step 21834999 load imb.: force 2.3% Step Time Lambda 21835000 436700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03761e+03 1.20081e+04 1.49734e+01 7.89519e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45014e+04 -1.50910e+04 -1.23771e+05 3.04314e+04 -9.33397e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 -1.87207e+01 1.85905e-04 DD step 21839999 load imb.: force 2.0% Step Time Lambda 21840000 436800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05144e+03 1.17665e+04 1.62725e+01 7.72912e+01 -8.90796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35447e+04 -1.48074e+04 -1.22520e+05 3.07144e+04 -9.18057e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 -5.48324e+01 2.00639e-04 DD step 21844999 load imb.: force 3.8% Step Time Lambda 21845000 436900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16014e+03 1.20168e+04 2.13365e+01 7.01858e+01 -8.92320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40545e+04 -1.50943e+04 -1.23112e+05 3.08849e+04 -9.22276e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 -3.87914e+00 1.90357e-04 DD step 21849999 load imb.: force 2.6% Step Time Lambda 21850000 437000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00411e+03 1.19935e+04 2.99177e+01 7.37561e+01 -8.91893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37965e+04 -1.50138e+04 -1.22898e+05 3.09946e+04 -9.19037e+04 Temperature Pressure (bar) Constr. rmsd 3.03565e+02 2.73562e+01 1.97916e-04 DD step 21854999 load imb.: force 1.9% Step Time Lambda 21855000 437100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89938e+03 1.20748e+04 3.08559e+01 4.08631e+01 -8.93416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41848e+04 -1.49761e+04 -1.23457e+05 3.09464e+04 -9.25104e+04 Temperature Pressure (bar) Constr. rmsd 3.03092e+02 -4.38636e+00 2.02435e-04 DD step 21859999 load imb.: force 1.0% Step Time Lambda 21860000 437200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10977e+03 1.18542e+04 2.75142e+01 5.36880e+01 -8.86359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.49540e+04 -1.22483e+05 3.07630e+04 -9.17203e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 5.38943e+01 1.98839e-04 DD step 21864999 load imb.: force 3.0% Step Time Lambda 21865000 437300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96906e+03 1.19854e+04 1.83552e+01 6.70350e+01 -8.94019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40008e+04 -1.49996e+04 -1.23362e+05 3.05842e+04 -9.27782e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -1.38569e+01 2.03745e-04 DD step 21869999 load imb.: force 1.9% Step Time Lambda 21870000 437400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01083e+03 1.18128e+04 2.21020e+01 5.16747e+01 -8.92902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35293e+04 -1.49861e+04 -1.22908e+05 3.09235e+04 -9.19847e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 2.61982e+01 1.95837e-04 DD step 21874999 load imb.: force 2.1% Step Time Lambda 21875000 437500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08979e+03 1.18892e+04 2.12442e+01 5.10386e+01 -8.92655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37065e+04 -1.50097e+04 -1.22930e+05 3.06330e+04 -9.22975e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 7.95352e+01 1.98566e-04 DD step 21879999 load imb.: force 2.2% Step Time Lambda 21880000 437600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92666e+03 1.20445e+04 2.28147e+01 7.68778e+01 -8.89471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44880e+04 -1.51309e+04 -1.23495e+05 3.04613e+04 -9.30339e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 5.53675e+01 1.93026e-04 DD step 21884999 load imb.: force 2.7% Step Time Lambda 21885000 437700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97709e+03 1.17416e+04 1.55673e+01 2.95250e+01 -8.98597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36872e+04 -1.48882e+04 -1.23671e+05 3.05094e+04 -9.31618e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 -3.56442e+01 1.97453e-04 DD step 21889999 load imb.: force 4.8% Step Time Lambda 21890000 437800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89098e+03 1.17594e+04 1.95471e+01 5.41632e+01 -8.91005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36955e+04 -1.49419e+04 -1.23014e+05 3.09169e+04 -9.20970e+04 Temperature Pressure (bar) Constr. rmsd 3.02804e+02 3.75443e+01 1.89679e-04 DD step 21894999 load imb.: force 1.8% Step Time Lambda 21895000 437900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21284e+03 1.20734e+04 9.68582e+00 6.73994e+01 -8.92741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40364e+04 -1.50832e+04 -1.23030e+05 3.07323e+04 -9.22981e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 -5.30533e+01 2.04156e-04 DD step 21899999 load imb.: force 2.1% Step Time Lambda 21900000 438000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10018e+03 1.20799e+04 1.34432e+01 6.27286e+01 -8.90100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.52422e+04 -1.23689e+05 3.05457e+04 -9.31431e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 -2.22077e+00 2.14012e-04 DD step 21904999 load imb.: force 2.9% Step Time Lambda 21905000 438100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93268e+03 1.18738e+04 2.45141e+01 4.82306e+01 -8.90155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39991e+04 -1.51098e+04 -1.23245e+05 3.07160e+04 -9.25291e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 1.01838e+02 1.98366e-04 DD step 21909999 load imb.: force 2.6% Step Time Lambda 21910000 438200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26919e+03 1.19199e+04 1.19174e+01 4.26117e+01 -8.92289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.51038e+04 -1.23391e+05 3.09089e+04 -9.24825e+04 Temperature Pressure (bar) Constr. rmsd 3.02725e+02 -5.56564e+01 1.98529e-04 DD step 21914999 load imb.: force 2.9% Step Time Lambda 21915000 438300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03793e+03 1.18110e+04 2.93622e+01 5.75597e+01 -8.94196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34056e+04 -1.49709e+04 -1.22860e+05 3.12952e+04 -9.15651e+04 Temperature Pressure (bar) Constr. rmsd 3.06509e+02 4.23396e+00 2.12689e-04 DD step 21919999 load imb.: force 1.7% Step Time Lambda 21920000 438400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95865e+03 1.19591e+04 8.52173e+00 5.17167e+01 -8.88842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42260e+04 -1.50157e+04 -1.23148e+05 3.09362e+04 -9.22116e+04 Temperature Pressure (bar) Constr. rmsd 3.02992e+02 2.78855e+01 1.95123e-04 DD step 21924999 load imb.: force 3.5% Step Time Lambda 21925000 438500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99886e+03 1.18870e+04 1.22019e+01 4.13761e+01 -8.92940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33029e+04 -1.49896e+04 -1.22647e+05 3.05570e+04 -9.20901e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 5.15101e+00 1.96286e-04 DD step 21929999 load imb.: force 2.2% Step Time Lambda 21930000 438600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06495e+03 1.19571e+04 2.27897e+01 5.73198e+01 -8.90278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34138e+04 -1.49630e+04 -1.22302e+05 3.09540e+04 -9.13484e+04 Temperature Pressure (bar) Constr. rmsd 3.03166e+02 -2.97326e+01 2.04147e-04 DD step 21934999 load imb.: force 3.2% Step Time Lambda 21935000 438700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29453e+03 1.17843e+04 2.13294e+01 5.45439e+01 -8.91240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38889e+04 -1.49508e+04 -1.22809e+05 3.08260e+04 -9.19830e+04 Temperature Pressure (bar) Constr. rmsd 3.01913e+02 1.84933e+01 1.96514e-04 DD step 21939999 load imb.: force 4.8% Step Time Lambda 21940000 438800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00714e+03 1.17638e+04 2.60184e+01 3.46732e+01 -8.91523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35108e+04 -1.49527e+04 -1.22784e+05 3.04208e+04 -9.23634e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 -7.36625e+01 2.06120e-04 DD step 21944999 load imb.: force 3.9% Step Time Lambda 21945000 438900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30557e+03 1.20455e+04 3.09553e+01 5.14762e+01 -8.92423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42966e+04 -1.51569e+04 -1.23262e+05 3.08580e+04 -9.24043e+04 Temperature Pressure (bar) Constr. rmsd 3.02227e+02 6.08097e+01 1.97943e-04 DD step 21949999 load imb.: force 1.1% Step Time Lambda 21950000 439000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02767e+03 1.19500e+04 2.24366e+01 4.82675e+01 -8.91385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28395e+04 -1.51573e+04 -1.22087e+05 3.02674e+04 -9.18195e+04 Temperature Pressure (bar) Constr. rmsd 2.96442e+02 -6.88667e+01 2.02693e-04 DD step 21954999 load imb.: force 2.1% Step Time Lambda 21955000 439100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94105e+03 1.19507e+04 1.93677e+01 4.84640e+01 -8.92300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38860e+04 -1.49890e+04 -1.23145e+05 3.04475e+04 -9.26979e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 -5.51155e+01 1.86198e-04 DD step 21959999 load imb.: force 2.4% Step Time Lambda 21960000 439200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30137e+03 1.18421e+04 2.90935e+01 7.00105e+01 -8.98290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41561e+04 -1.50874e+04 -1.23830e+05 3.09521e+04 -9.28779e+04 Temperature Pressure (bar) Constr. rmsd 3.03148e+02 8.15589e+01 2.03345e-04 DD step 21964999 load imb.: force 1.6% Step Time Lambda 21965000 439300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23644e+03 1.19535e+04 2.32200e+01 6.35013e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41416e+04 -1.51430e+04 -1.23107e+05 3.06341e+04 -9.24728e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 -1.46624e+02 1.97743e-04 DD step 21969999 load imb.: force 2.5% Step Time Lambda 21970000 439400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10845e+03 1.19195e+04 2.43410e+01 5.23275e+01 -8.98365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37021e+04 -1.50563e+04 -1.23490e+05 3.08183e+04 -9.26719e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 -4.79655e+01 2.10320e-04 DD step 21974999 load imb.: force 1.2% Step Time Lambda 21975000 439500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88389e+03 1.20667e+04 8.92584e+00 5.67752e+01 -8.92455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46093e+04 -1.50782e+04 -1.23917e+05 3.09842e+04 -9.29326e+04 Temperature Pressure (bar) Constr. rmsd 3.03463e+02 -1.74782e+01 1.98923e-04 Writing checkpoint, step 21976060 at Sat Mar 7 20:34:23 2015 DD step 21979999 load imb.: force 2.3% Step Time Lambda 21980000 439600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22960e+03 1.20250e+04 2.01673e+01 6.98651e+01 -8.95338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40146e+04 -1.49925e+04 -1.23196e+05 3.05904e+04 -9.26058e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 -6.79232e+01 1.94958e-04 DD step 21984999 load imb.: force 2.5% Step Time Lambda 21985000 439700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14695e+03 1.17394e+04 2.10182e+01 5.87843e+01 -8.92130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39418e+04 -1.50992e+04 -1.23288e+05 3.07977e+04 -9.24902e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 4.94154e+00 1.93530e-04 DD step 21989999 load imb.: force 1.6% Step Time Lambda 21990000 439800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94052e+03 1.19915e+04 2.11778e+01 5.57043e+01 -8.93684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41003e+04 -1.51323e+04 -1.23592e+05 3.09431e+04 -9.26491e+04 Temperature Pressure (bar) Constr. rmsd 3.03060e+02 -6.15036e+01 2.02551e-04 DD step 21994999 load imb.: force 3.2% Step Time Lambda 21995000 439900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26736e+03 1.21326e+04 2.21304e+01 4.40035e+01 -8.92286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41510e+04 -1.53335e+04 -1.23247e+05 3.07528e+04 -9.24943e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -9.52057e+00 2.07622e-04 DD step 21999999 load imb.: force 2.5% Step Time Lambda 22000000 440000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34541e+03 1.18732e+04 1.44565e+01 6.80980e+01 -8.94448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36662e+04 -1.51431e+04 -1.22953e+05 3.13272e+04 -9.16257e+04 Temperature Pressure (bar) Constr. rmsd 3.06822e+02 -2.73533e+01 1.99732e-04 DD step 22004999 load imb.: force 2.4% Step Time Lambda 22005000 440100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14641e+03 1.19235e+04 3.14640e+01 5.48547e+01 -8.94222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41813e+04 -1.52336e+04 -1.23681e+05 3.07473e+04 -9.29335e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 8.84305e+01 1.96893e-04 DD step 22009999 load imb.: force 2.3% Step Time Lambda 22010000 440200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04886e+03 1.18926e+04 8.46960e+00 4.77335e+01 -8.93123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41877e+04 -1.51087e+04 -1.23611e+05 3.08325e+04 -9.27784e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 5.62701e+00 2.03747e-04 DD step 22014999 load imb.: force 4.0% Step Time Lambda 22015000 440300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00365e+03 1.20045e+04 9.70242e+00 7.88830e+01 -8.93951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37172e+04 -1.50518e+04 -1.23067e+05 3.10613e+04 -9.20061e+04 Temperature Pressure (bar) Constr. rmsd 3.04218e+02 -2.35257e+01 2.02780e-04 DD step 22019999 load imb.: force 2.3% Step Time Lambda 22020000 440400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15825e+03 1.18062e+04 1.52681e+01 5.77205e+01 -8.94960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35980e+04 -1.50157e+04 -1.23072e+05 3.03889e+04 -9.26833e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 3.50375e+01 1.99291e-04 DD step 22024999 load imb.: force 2.5% Step Time Lambda 22025000 440500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96397e+03 1.18432e+04 1.90713e+01 3.58316e+01 -8.95355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36849e+04 -1.49216e+04 -1.23280e+05 3.05751e+04 -9.27048e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -8.06676e+00 1.98207e-04 DD step 22029999 load imb.: force 2.0% Step Time Lambda 22030000 440600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02209e+03 1.16979e+04 2.64137e+01 4.19069e+01 -8.93128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36179e+04 -1.50085e+04 -1.23151e+05 3.14692e+04 -9.16818e+04 Temperature Pressure (bar) Constr. rmsd 3.08212e+02 -4.93059e+01 2.11903e-04 DD step 22034999 load imb.: force 2.3% Step Time Lambda 22035000 440700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90847e+03 1.19644e+04 6.21310e+00 6.84965e+01 -8.96249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33666e+04 -1.49555e+04 -1.22999e+05 3.08151e+04 -9.21843e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 -1.13492e+02 1.99228e-04 DD step 22039999 load imb.: force 3.7% Step Time Lambda 22040000 440800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31607e+03 1.21198e+04 1.63810e+01 7.36329e+01 -8.94716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44171e+04 -1.52736e+04 -1.23636e+05 3.10000e+04 -9.26364e+04 Temperature Pressure (bar) Constr. rmsd 3.03617e+02 -8.63732e+00 2.09876e-04 DD step 22044999 load imb.: force 2.3% Step Time Lambda 22045000 440900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93119e+03 1.18865e+04 8.56407e+00 6.22858e+01 -8.92370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36618e+04 -1.48324e+04 -1.22843e+05 3.05256e+04 -9.23171e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 2.38753e+01 1.98460e-04 DD step 22049999 load imb.: force 3.3% Step Time Lambda 22050000 441000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04672e+03 1.20055e+04 1.94181e+01 6.85468e+01 -8.89010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37189e+04 -1.51662e+04 -1.22646e+05 3.03892e+04 -9.22567e+04 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 -8.97852e+01 1.87639e-04 DD step 22054999 load imb.: force 2.9% Step Time Lambda 22055000 441100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98173e+03 1.18047e+04 1.45339e+01 6.23645e+01 -8.94690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37445e+04 -1.51430e+04 -1.23493e+05 3.08608e+04 -9.26323e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 -2.61695e+01 2.01016e-04 DD step 22059999 load imb.: force 1.2% Step Time Lambda 22060000 441200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93379e+03 1.17495e+04 1.80155e+01 8.78640e+01 -8.92496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35438e+04 -1.49087e+04 -1.22913e+05 3.08548e+04 -9.20581e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 4.66140e+00 2.01526e-04 DD step 22064999 load imb.: force 1.5% Step Time Lambda 22065000 441300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05405e+03 1.18022e+04 1.61011e+01 5.78039e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42613e+04 -1.49863e+04 -1.23634e+05 3.05881e+04 -9.30457e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 -1.32370e+01 1.98524e-04 DD step 22069999 load imb.: force 2.7% Step Time Lambda 22070000 441400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15771e+03 1.19412e+04 1.48772e+01 4.92259e+01 -8.87491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42153e+04 -1.51094e+04 -1.22911e+05 3.07035e+04 -9.22073e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 3.81646e+01 2.01414e-04 DD step 22074999 load imb.: force 2.2% Step Time Lambda 22075000 441500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18499e+03 1.21544e+04 1.22828e+01 4.58234e+01 -8.91288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42513e+04 -1.52084e+04 -1.23191e+05 3.10628e+04 -9.21282e+04 Temperature Pressure (bar) Constr. rmsd 3.04233e+02 -9.53456e+01 1.97948e-04 DD step 22079999 load imb.: force 2.7% Step Time Lambda 22080000 441600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01448e+03 1.18166e+04 2.32124e+01 6.47189e+01 -8.96308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42540e+04 -1.50235e+04 -1.23989e+05 3.04617e+04 -9.35276e+04 Temperature Pressure (bar) Constr. rmsd 2.98345e+02 7.23693e+01 1.87856e-04 DD step 22084999 load imb.: force 2.1% Step Time Lambda 22085000 441700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18747e+03 1.19011e+04 1.40296e+01 6.07365e+01 -8.95006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40811e+04 -1.51772e+04 -1.23595e+05 2.97294e+04 -9.38661e+04 Temperature Pressure (bar) Constr. rmsd 2.91173e+02 5.40168e+00 1.90334e-04 DD step 22089999 load imb.: force 1.4% Step Time Lambda 22090000 441800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89037e+03 1.18661e+04 2.84930e+01 6.38504e+01 -8.92652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36947e+04 -1.49666e+04 -1.23078e+05 3.01921e+04 -9.28855e+04 Temperature Pressure (bar) Constr. rmsd 2.95705e+02 1.76726e+01 1.98752e-04 DD step 22094999 load imb.: force 1.9% Step Time Lambda 22095000 441900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04043e+03 1.20163e+04 2.97768e+01 7.09900e+01 -8.90376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37112e+04 -1.50878e+04 -1.22679e+05 3.01641e+04 -9.25149e+04 Temperature Pressure (bar) Constr. rmsd 2.95430e+02 6.11323e+01 1.87979e-04 DD step 22099999 load imb.: force 1.8% Step Time Lambda 22100000 442000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06054e+03 1.19755e+04 2.56016e+01 5.72014e+01 -8.92000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37680e+04 -1.51580e+04 -1.23007e+05 3.07874e+04 -9.22198e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 -6.02655e+00 1.99306e-04 DD step 22104999 load imb.: force 4.1% Step Time Lambda 22105000 442100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08479e+03 1.20015e+04 3.14355e+01 6.09295e+01 -8.91305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41209e+04 -1.50773e+04 -1.23150e+05 3.08945e+04 -9.22556e+04 Temperature Pressure (bar) Constr. rmsd 3.02584e+02 2.89851e+01 2.14465e-04 DD step 22109999 load imb.: force 4.4% Step Time Lambda 22110000 442200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21707e+03 1.19243e+04 2.14300e+01 6.94397e+01 -8.89385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41752e+04 -1.50962e+04 -1.22978e+05 2.98891e+04 -9.30885e+04 Temperature Pressure (bar) Constr. rmsd 2.92737e+02 3.36883e+01 1.96530e-04 DD step 22114999 load imb.: force 1.9% Step Time Lambda 22115000 442300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02779e+03 1.22233e+04 1.41311e+01 5.21737e+01 -8.92105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46000e+04 -1.52708e+04 -1.23764e+05 3.05073e+04 -9.32565e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 -7.80288e+01 2.04724e-04 DD step 22119999 load imb.: force 3.4% Step Time Lambda 22120000 442400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02132e+03 1.21100e+04 1.38732e+01 5.24942e+01 -8.94502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39188e+04 -1.51381e+04 -1.23309e+05 3.06695e+04 -9.26399e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 -1.10551e+02 1.92226e-04 DD step 22124999 load imb.: force 2.7% Step Time Lambda 22125000 442500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03379e+03 1.17027e+04 1.85950e+01 5.58700e+01 -8.88997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34148e+04 -1.51033e+04 -1.22607e+05 3.06795e+04 -9.19275e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 -4.45999e+01 2.02545e-04 DD step 22129999 load imb.: force 3.4% Step Time Lambda 22130000 442600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03001e+03 1.19336e+04 2.08493e+01 5.70282e+01 -8.98586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.51208e+04 -1.24435e+05 3.08528e+04 -9.35817e+04 Temperature Pressure (bar) Constr. rmsd 3.02175e+02 1.81105e+01 1.93023e-04 DD step 22134999 load imb.: force 1.3% Step Time Lambda 22135000 442700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90253e+03 1.19022e+04 2.04982e+01 7.11408e+01 -8.93671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38991e+04 -1.48387e+04 -1.23208e+05 3.02473e+04 -9.29612e+04 Temperature Pressure (bar) Constr. rmsd 2.96246e+02 3.25102e+01 2.02776e-04 DD step 22139999 load imb.: force 2.7% Step Time Lambda 22140000 442800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98042e+03 1.16546e+04 2.70067e+01 5.72864e+01 -8.86052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35665e+04 -1.48583e+04 -1.22311e+05 3.07197e+04 -9.15909e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 8.63596e+01 1.96279e-04 DD step 22144999 load imb.: force 2.9% Step Time Lambda 22145000 442900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11153e+03 1.17487e+04 2.01853e+01 7.01490e+01 -8.91629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37226e+04 -1.50476e+04 -1.22982e+05 3.04688e+04 -9.25136e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -3.93134e+01 2.07226e-04 DD step 22149999 load imb.: force 2.4% Step Time Lambda 22150000 443000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09155e+03 1.18926e+04 1.30607e+01 7.75107e+01 -8.90889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42691e+04 -1.50915e+04 -1.23375e+05 3.04911e+04 -9.28838e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 -1.15792e+01 1.94875e-04 DD step 22154999 load imb.: force 1.7% Step Time Lambda 22155000 443100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26784e+03 1.18813e+04 1.10192e+01 5.60645e+01 -8.92868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42348e+04 -1.50295e+04 -1.23335e+05 3.03268e+04 -9.30082e+04 Temperature Pressure (bar) Constr. rmsd 2.97024e+02 2.42725e+01 1.84683e-04 DD step 22159999 load imb.: force 2.1% Step Time Lambda 22160000 443200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89938e+03 1.18762e+04 2.92379e+01 8.49416e+01 -8.90254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40719e+04 -1.48522e+04 -1.23060e+05 3.04329e+04 -9.26268e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 6.89215e+00 1.93212e-04 DD step 22164999 load imb.: force 3.2% Step Time Lambda 22165000 443300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98777e+03 1.19197e+04 1.64253e+01 4.73938e+01 -8.95071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38267e+04 -1.50446e+04 -1.23407e+05 3.08911e+04 -9.25160e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 -8.19074e+00 1.99607e-04 DD step 22169999 load imb.: force 3.4% Step Time Lambda 22170000 443400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09876e+03 1.19156e+04 1.45252e+01 3.69478e+01 -8.98902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.50086e+04 -1.24075e+05 3.05449e+04 -9.35298e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 4.78151e+01 2.08677e-04 DD step 22174999 load imb.: force 1.4% Step Time Lambda 22175000 443500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23318e+03 1.18297e+04 1.66603e+01 6.38688e+01 -8.96789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40068e+04 -1.49409e+04 -1.23483e+05 3.04972e+04 -9.29860e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 7.16434e+01 2.00791e-04 Writing checkpoint, step 22175835 at Sat Mar 7 20:49:23 2015 DD step 22179999 load imb.: force 3.2% Step Time Lambda 22180000 443600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.20476e+04 2.58804e+01 4.71471e+01 -8.94666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.50641e+04 -1.23445e+05 3.05318e+04 -9.29134e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -5.65367e+01 1.87061e-04 DD step 22184999 load imb.: force 3.3% Step Time Lambda 22185000 443700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03606e+03 1.20162e+04 1.99296e+01 3.55076e+01 -8.95278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38282e+04 -1.50261e+04 -1.23274e+05 3.07473e+04 -9.25270e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 1.16025e+01 1.95346e-04 DD step 22189999 load imb.: force 1.4% Step Time Lambda 22190000 443800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99404e+03 1.19118e+04 2.77683e+01 7.43242e+01 -8.95162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37127e+04 -1.49312e+04 -1.23152e+05 2.99649e+04 -9.31873e+04 Temperature Pressure (bar) Constr. rmsd 2.93479e+02 4.92208e-01 1.97376e-04 DD step 22194999 load imb.: force 1.8% Step Time Lambda 22195000 443900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24847e+03 1.18235e+04 2.01210e+01 5.71403e+01 -8.96455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36370e+04 -1.49685e+04 -1.23102e+05 3.10613e+04 -9.20404e+04 Temperature Pressure (bar) Constr. rmsd 3.04218e+02 4.45755e+01 2.05135e-04 DD step 22199999 load imb.: force 1.8% Step Time Lambda 22200000 444000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18643e+03 1.19785e+04 1.15411e+01 6.74172e+01 -8.92879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37784e+04 -1.50643e+04 -1.22887e+05 3.08989e+04 -9.19879e+04 Temperature Pressure (bar) Constr. rmsd 3.02627e+02 -1.72666e+01 1.90395e-04 DD step 22204999 load imb.: force 2.4% Step Time Lambda 22205000 444100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16301e+03 1.19260e+04 2.05136e+01 5.95804e+01 -8.94419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42864e+04 -1.50827e+04 -1.23642e+05 3.07300e+04 -9.29118e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 1.48198e+01 1.92350e-04 DD step 22209999 load imb.: force 1.1% Step Time Lambda 22210000 444200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10250e+03 1.18366e+04 1.90537e+01 7.90922e+01 -8.92161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29759e+04 -1.50453e+04 -1.22200e+05 3.10959e+04 -9.11041e+04 Temperature Pressure (bar) Constr. rmsd 3.04557e+02 8.40949e+00 2.00439e-04 DD step 22214999 load imb.: force 2.1% Step Time Lambda 22215000 444300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96908e+03 1.21127e+04 1.86822e+01 6.37352e+01 -8.94326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46586e+04 -1.51376e+04 -1.24065e+05 3.11220e+04 -9.29425e+04 Temperature Pressure (bar) Constr. rmsd 3.04812e+02 2.41264e+01 2.05964e-04 DD step 22219999 load imb.: force 1.6% Step Time Lambda 22220000 444400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05257e+03 1.21059e+04 2.47709e+01 4.03452e+01 -8.90690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47747e+04 -1.53317e+04 -1.23952e+05 3.09706e+04 -9.29813e+04 Temperature Pressure (bar) Constr. rmsd 3.03329e+02 1.13131e+01 2.04167e-04 DD step 22224999 load imb.: force 2.2% Step Time Lambda 22225000 444500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97809e+03 1.18055e+04 1.38684e+01 5.48038e+01 -8.96212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35019e+04 -1.49400e+04 -1.23211e+05 3.06576e+04 -9.25532e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 -4.55064e+00 2.07827e-04 DD step 22229999 load imb.: force 1.4% Step Time Lambda 22230000 444600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10157e+03 1.18850e+04 1.68892e+01 9.28746e+01 -8.98623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36614e+04 -1.50834e+04 -1.23511e+05 2.99265e+04 -9.35843e+04 Temperature Pressure (bar) Constr. rmsd 2.93104e+02 -4.09495e+01 1.88001e-04 DD step 22234999 load imb.: force 1.9% Step Time Lambda 22235000 444700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85536e+03 1.18075e+04 8.65553e+00 6.01589e+01 -8.95213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36952e+04 -1.48107e+04 -1.23296e+05 3.06087e+04 -9.26869e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -8.39053e+01 1.88433e-04 DD step 22239999 load imb.: force 1.7% Step Time Lambda 22240000 444800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07055e+03 1.18746e+04 1.53668e+01 8.14922e+01 -8.86443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40299e+04 -1.50429e+04 -1.22675e+05 3.13415e+04 -9.13337e+04 Temperature Pressure (bar) Constr. rmsd 3.06962e+02 8.36448e+01 1.95762e-04 DD step 22244999 load imb.: force 1.9% Step Time Lambda 22245000 444900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04647e+03 1.18947e+04 2.10704e+01 5.99936e+01 -8.93618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40502e+04 -1.50177e+04 -1.23407e+05 3.10455e+04 -9.23619e+04 Temperature Pressure (bar) Constr. rmsd 3.04063e+02 4.78452e+01 2.14386e-04 DD step 22249999 load imb.: force 1.8% Step Time Lambda 22250000 445000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92232e+03 1.20231e+04 1.68942e+01 7.18172e+01 -8.93472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.49721e+04 -1.23289e+05 2.99420e+04 -9.33469e+04 Temperature Pressure (bar) Constr. rmsd 2.93255e+02 3.57604e+01 1.99304e-04 DD step 22254999 load imb.: force 1.9% Step Time Lambda 22255000 445100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93706e+03 1.17326e+04 1.45428e+01 8.57338e+01 -8.94608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37945e+04 -1.50156e+04 -1.23501e+05 3.05456e+04 -9.29553e+04 Temperature Pressure (bar) Constr. rmsd 2.99167e+02 -3.68514e+01 1.86875e-04 DD step 22259999 load imb.: force 3.5% Step Time Lambda 22260000 445200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98422e+03 1.19785e+04 1.67822e+01 7.12391e+01 -8.94676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41813e+04 -1.50223e+04 -1.23621e+05 3.10779e+04 -9.25426e+04 Temperature Pressure (bar) Constr. rmsd 3.04380e+02 4.71095e+01 1.98786e-04 DD step 22264999 load imb.: force 3.3% Step Time Lambda 22265000 445300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06498e+03 1.20655e+04 1.42329e+01 8.16955e+01 -8.90953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38148e+04 -1.50099e+04 -1.22694e+05 3.04720e+04 -9.22216e+04 Temperature Pressure (bar) Constr. rmsd 2.98446e+02 -2.86507e+01 1.94878e-04 DD step 22269999 load imb.: force 3.6% Step Time Lambda 22270000 445400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12842e+03 1.19168e+04 2.25230e+01 5.55850e+01 -8.94491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42433e+04 -1.50334e+04 -1.23602e+05 3.07152e+04 -9.28873e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 4.40386e+01 2.02666e-04 DD step 22274999 load imb.: force 2.7% Step Time Lambda 22275000 445500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09911e+03 1.19877e+04 4.13957e+00 4.49155e+01 -8.94144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39909e+04 -1.51365e+04 -1.23406e+05 3.10259e+04 -9.23800e+04 Temperature Pressure (bar) Constr. rmsd 3.03871e+02 9.04206e+00 2.03757e-04 DD step 22279999 load imb.: force 1.9% Step Time Lambda 22280000 445600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05719e+03 1.19824e+04 2.43154e+01 4.76236e+01 -8.87823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43456e+04 -1.51418e+04 -1.23158e+05 3.09277e+04 -9.22305e+04 Temperature Pressure (bar) Constr. rmsd 3.02909e+02 -4.25207e+01 1.97547e-04 DD step 22284999 load imb.: force 1.3% Step Time Lambda 22285000 445700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05552e+03 1.17350e+04 8.00642e+00 4.86171e+01 -8.91015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36628e+04 -1.48366e+04 -1.22754e+05 3.06733e+04 -9.20805e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 -5.48330e+01 2.04836e-04 DD step 22289999 load imb.: force 4.4% Step Time Lambda 22290000 445800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03627e+03 1.20045e+04 1.16073e+01 4.65513e+01 -8.81479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.50371e+04 -1.22876e+05 3.13783e+04 -9.14977e+04 Temperature Pressure (bar) Constr. rmsd 3.07323e+02 6.68182e+00 1.90135e-04 DD step 22294999 load imb.: force 1.5% Step Time Lambda 22295000 445900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89035e+03 1.18728e+04 1.60984e+01 5.29054e+01 -8.89739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37688e+04 -1.48518e+04 -1.22762e+05 3.05986e+04 -9.21637e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 -2.54534e+01 1.80297e-04 DD step 22299999 load imb.: force 1.9% Step Time Lambda 22300000 446000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96579e+03 1.20823e+04 2.70245e+01 7.21142e+01 -8.93546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34706e+04 -1.50747e+04 -1.22753e+05 3.10220e+04 -9.17306e+04 Temperature Pressure (bar) Constr. rmsd 3.03833e+02 2.25908e+01 1.95416e-04 DD step 22304999 load imb.: force 2.3% Step Time Lambda 22305000 446100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76534e+03 1.20713e+04 2.20686e+01 5.24435e+01 -8.90431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36191e+04 -1.49838e+04 -1.22735e+05 3.13733e+04 -9.13616e+04 Temperature Pressure (bar) Constr. rmsd 3.07274e+02 -3.57126e+01 2.12895e-04 DD step 22309999 load imb.: force 1.9% Step Time Lambda 22310000 446200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11262e+03 1.20537e+04 2.08701e+01 5.88312e+01 -8.96073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39347e+04 -1.51692e+04 -1.23465e+05 3.09778e+04 -9.24874e+04 Temperature Pressure (bar) Constr. rmsd 3.03400e+02 1.68846e+01 2.18484e-04 DD step 22314999 load imb.: force 1.8% Step Time Lambda 22315000 446300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12632e+03 1.20834e+04 3.18685e+01 8.36459e+01 -8.96668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49792e+04 -1.51969e+04 -1.24518e+05 3.07843e+04 -9.37334e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 9.37680e+01 1.98008e-04 DD step 22319999 load imb.: force 2.4% Step Time Lambda 22320000 446400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96580e+03 1.16735e+04 2.86848e+01 8.40320e+01 -8.92471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35655e+04 -1.49327e+04 -1.22993e+05 3.04178e+04 -9.25754e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 -5.94460e+00 1.87444e-04 DD step 22324999 load imb.: force 2.6% Step Time Lambda 22325000 446500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88149e+03 1.18661e+04 1.60705e+01 6.87184e+01 -8.91077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40539e+04 -1.51242e+04 -1.23453e+05 3.06519e+04 -9.28015e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -3.04706e+01 2.04374e-04 DD step 22329999 load imb.: force 1.8% Step Time Lambda 22330000 446600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98596e+03 1.19839e+04 3.82442e+01 7.10700e+01 -8.94154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39862e+04 -1.51211e+04 -1.23444e+05 3.05637e+04 -9.28799e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -1.25723e+01 1.90505e-04 DD step 22334999 load imb.: force 2.2% Step Time Lambda 22335000 446700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14787e+03 1.18307e+04 2.58625e+01 7.85476e+01 -8.91670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36345e+04 -1.51074e+04 -1.22826e+05 3.09796e+04 -9.18463e+04 Temperature Pressure (bar) Constr. rmsd 3.03418e+02 2.17881e+00 1.96957e-04 DD step 22339999 load imb.: force 2.8% Step Time Lambda 22340000 446800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92614e+03 1.18822e+04 2.46757e+01 5.83909e+01 -8.93325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40408e+04 -1.50706e+04 -1.23552e+05 3.06117e+04 -9.29408e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -7.60561e+00 1.88237e-04 DD step 22344999 load imb.: force 2.2% Step Time Lambda 22345000 446900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91536e+03 1.20780e+04 3.49275e+01 5.77893e+01 -8.90891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42962e+04 -1.50793e+04 -1.23379e+05 3.07169e+04 -9.26616e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 1.54756e+01 2.08638e-04 DD step 22349999 load imb.: force 2.9% Step Time Lambda 22350000 447000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12808e+03 1.19768e+04 1.20262e+01 7.97171e+01 -8.96850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32569e+04 -1.50802e+04 -1.22825e+05 3.04456e+04 -9.23798e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 -9.01702e+01 2.03051e-04 DD step 22354999 load imb.: force 3.1% Step Time Lambda 22355000 447100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07609e+03 1.18001e+04 2.61211e+01 5.45017e+01 -8.92502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33094e+04 -1.49843e+04 -1.22587e+05 3.02509e+04 -9.23363e+04 Temperature Pressure (bar) Constr. rmsd 2.96280e+02 -2.97479e+01 1.98100e-04 DD step 22359999 load imb.: force 1.8% Step Time Lambda 22360000 447200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07829e+03 1.19122e+04 1.23649e+01 9.01877e+01 -8.89545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38836e+04 -1.50804e+04 -1.22825e+05 3.08515e+04 -9.19739e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 -5.41333e+01 1.93178e-04 DD step 22364999 load imb.: force 1.5% Step Time Lambda 22365000 447300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29899e+03 1.17193e+04 1.24898e+01 6.18535e+01 -8.91962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39073e+04 -1.49756e+04 -1.22986e+05 3.08444e+04 -9.21421e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 -1.57021e+01 2.11521e-04 DD step 22369999 load imb.: force 2.9% Step Time Lambda 22370000 447400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22212e+03 1.18672e+04 1.62063e+01 7.62871e+01 -8.91758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38230e+04 -1.51195e+04 -1.22936e+05 3.06127e+04 -9.23238e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 3.98177e+01 1.99574e-04 DD step 22374999 load imb.: force 2.0% Step Time Lambda 22375000 447500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01949e+03 1.17061e+04 2.05894e+01 5.57224e+01 -8.94045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34572e+04 -1.50184e+04 -1.23078e+05 3.05735e+04 -9.25046e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 5.51476e+01 2.04441e-04 Writing checkpoint, step 22375525 at Sat Mar 7 21:04:23 2015 DD step 22379999 load imb.: force 1.9% Step Time Lambda 22380000 447600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92013e+03 1.20443e+04 2.05080e+01 4.61728e+01 -8.94026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38920e+04 -1.50149e+04 -1.23278e+05 3.03763e+04 -9.29021e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 -1.35167e+02 1.95080e-04 DD step 22384999 load imb.: force 1.4% Step Time Lambda 22385000 447700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98124e+03 1.19321e+04 8.05399e+00 4.75195e+01 -8.90718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41387e+04 -1.50481e+04 -1.23290e+05 3.02588e+04 -9.30309e+04 Temperature Pressure (bar) Constr. rmsd 2.96358e+02 -5.97590e+01 2.02852e-04 DD step 22389999 load imb.: force 3.1% Step Time Lambda 22390000 447800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11049e+03 1.18496e+04 1.29987e+01 5.26908e+01 -8.92779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46178e+04 -1.49886e+04 -1.23859e+05 3.03193e+04 -9.35393e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 -3.00667e+01 1.95354e-04 DD step 22394999 load imb.: force 2.9% Step Time Lambda 22395000 447900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02245e+03 1.19263e+04 1.64125e+01 5.42796e+01 -8.88772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39185e+04 -1.50349e+04 -1.22811e+05 3.05612e+04 -9.22499e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 -2.65632e+01 2.04949e-04 DD step 22399999 load imb.: force 1.4% Step Time Lambda 22400000 448000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98614e+03 1.19496e+04 1.66120e+01 7.35692e+01 -8.93363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43503e+04 -1.51495e+04 -1.23810e+05 3.05685e+04 -9.32418e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 -5.89878e+01 1.84646e-04 DD step 22404999 load imb.: force 2.9% Step Time Lambda 22405000 448100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11747e+03 1.21558e+04 1.49506e+01 8.18450e+01 -8.95602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43587e+04 -1.50850e+04 -1.23634e+05 3.07378e+04 -9.28960e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 -4.46386e+01 1.96566e-04 DD step 22409999 load imb.: force 2.2% Step Time Lambda 22410000 448200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10639e+03 1.19995e+04 9.30260e+00 6.13628e+01 -8.93401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42151e+04 -1.50094e+04 -1.23388e+05 3.04130e+04 -9.29750e+04 Temperature Pressure (bar) Constr. rmsd 2.97868e+02 4.94391e+01 1.80587e-04 DD step 22414999 load imb.: force 2.6% Step Time Lambda 22415000 448300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87873e+03 1.18433e+04 1.67370e+01 7.64533e+01 -8.91179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43973e+04 -1.50262e+04 -1.23726e+05 3.08170e+04 -9.29092e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 -9.35105e+00 2.08768e-04 DD step 22419999 load imb.: force 4.0% Step Time Lambda 22420000 448400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90899e+03 1.18060e+04 1.74054e+01 6.65979e+01 -8.88869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41090e+04 -1.50689e+04 -1.23266e+05 3.07415e+04 -9.25243e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 -2.93768e+01 2.00280e-04 DD step 22424999 load imb.: force 2.4% Step Time Lambda 22425000 448500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07145e+03 1.18989e+04 2.28719e+01 5.19001e+01 -8.90175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36789e+04 -1.49581e+04 -1.22609e+05 3.04527e+04 -9.21568e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 -6.46463e+01 1.98027e-04 DD step 22429999 load imb.: force 1.9% Step Time Lambda 22430000 448600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00227e+03 1.21008e+04 1.58409e+01 5.22768e+01 -8.88199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45673e+04 -1.50644e+04 -1.23280e+05 3.05018e+04 -9.27787e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 3.04682e+01 1.96248e-04 DD step 22434999 load imb.: force 1.3% Step Time Lambda 22435000 448700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10216e+03 1.19242e+04 1.02766e+01 6.10134e+01 -8.88587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48831e+04 -1.50691e+04 -1.23713e+05 3.09885e+04 -9.27247e+04 Temperature Pressure (bar) Constr. rmsd 3.03505e+02 8.45726e+01 2.05431e-04 DD step 22439999 load imb.: force 2.2% Step Time Lambda 22440000 448800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02514e+03 1.21131e+04 2.11809e+01 4.91865e+01 -8.92386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45374e+04 -1.52804e+04 -1.23848e+05 3.04834e+04 -9.33644e+04 Temperature Pressure (bar) Constr. rmsd 2.98558e+02 -5.02404e+01 1.87878e-04 DD step 22444999 load imb.: force 3.8% Step Time Lambda 22445000 448900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17991e+03 1.18956e+04 2.67258e+01 5.41976e+01 -8.92400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40908e+04 -1.50340e+04 -1.23208e+05 3.08376e+04 -9.23708e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 5.84088e+01 2.06450e-04 DD step 22449999 load imb.: force 1.6% Step Time Lambda 22450000 449000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86036e+03 1.19790e+04 1.75633e+01 5.49658e+01 -8.91076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35276e+04 -1.48928e+04 -1.22616e+05 3.06016e+04 -9.20144e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 -8.30492e+01 1.86575e-04 DD step 22454999 load imb.: force 2.9% Step Time Lambda 22455000 449100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07803e+03 1.20210e+04 1.16320e+01 3.95630e+01 -8.89230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37975e+04 -1.50740e+04 -1.22644e+05 3.04702e+04 -9.21741e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 8.54816e+01 1.81234e-04 DD step 22459999 load imb.: force 3.7% Step Time Lambda 22460000 449200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02859e+03 1.19173e+04 1.36236e+01 5.79503e+01 -8.99707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41636e+04 -1.50170e+04 -1.24134e+05 3.16225e+04 -9.25114e+04 Temperature Pressure (bar) Constr. rmsd 3.09714e+02 -1.61865e+01 2.04131e-04 DD step 22464999 load imb.: force 2.9% Step Time Lambda 22465000 449300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27193e+03 1.19092e+04 2.59479e+01 4.80169e+01 -8.95959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37474e+04 -1.49690e+04 -1.23057e+05 3.08218e+04 -9.22353e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 -5.12354e+01 1.93393e-04 DD step 22469999 load imb.: force 2.3% Step Time Lambda 22470000 449400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93888e+03 1.18083e+04 1.07168e+01 7.52006e+01 -8.91349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40364e+04 -1.50518e+04 -1.23390e+05 3.03738e+04 -9.30162e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 -4.80010e+01 1.88623e-04 DD step 22474999 load imb.: force 1.3% Step Time Lambda 22475000 449500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18498e+03 1.18265e+04 1.06797e+01 6.42548e+01 -8.90129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36517e+04 -1.49925e+04 -1.22571e+05 3.10447e+04 -9.15260e+04 Temperature Pressure (bar) Constr. rmsd 3.04055e+02 6.58246e+01 1.92593e-04 DD step 22479999 load imb.: force 4.3% Step Time Lambda 22480000 449600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29124e+03 1.18744e+04 9.55614e+00 7.04131e+01 -8.95743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38743e+04 -1.49647e+04 -1.23168e+05 3.05515e+04 -9.26162e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 -6.80970e+01 1.99665e-04 DD step 22484999 load imb.: force 3.9% Step Time Lambda 22485000 449700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83196e+03 1.19724e+04 1.32600e+01 8.67168e+01 -8.93853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43631e+04 -1.51733e+04 -1.24017e+05 3.06196e+04 -9.33978e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 1.32688e+01 1.90381e-04 DD step 22489999 load imb.: force 2.2% Step Time Lambda 22490000 449800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03813e+03 1.15882e+04 2.28426e+01 5.15148e+01 -8.91230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33687e+04 -1.48780e+04 -1.22669e+05 3.11644e+04 -9.15047e+04 Temperature Pressure (bar) Constr. rmsd 3.05227e+02 1.22320e+01 2.08022e-04 DD step 22494999 load imb.: force 3.6% Step Time Lambda 22495000 449900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17636e+03 1.19564e+04 2.19449e+01 5.58672e+01 -9.01156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36320e+04 -1.51100e+04 -1.23647e+05 3.07258e+04 -9.29212e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 3.38582e+01 1.97782e-04 DD step 22499999 load imb.: force 3.5% Step Time Lambda 22500000 450000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.19827e+04 2.11367e+01 6.59553e+01 -8.96514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41378e+04 -1.50163e+04 -1.23666e+05 3.06564e+04 -9.30093e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -9.34331e+01 1.87863e-04 DD step 22504999 load imb.: force 5.3% Step Time Lambda 22505000 450100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96068e+03 1.20875e+04 1.34920e+01 8.49015e+01 -8.85579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47826e+04 -1.51696e+04 -1.23364e+05 3.04593e+04 -9.29043e+04 Temperature Pressure (bar) Constr. rmsd 2.98321e+02 7.76695e+01 1.94836e-04 DD step 22509999 load imb.: force 2.2% Step Time Lambda 22510000 450200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10790e+03 1.19446e+04 1.88105e+01 7.96068e+01 -8.95402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.50302e+04 -1.23479e+05 3.08522e+04 -9.26265e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 5.80242e+01 1.86113e-04 DD step 22514999 load imb.: force 1.2% Step Time Lambda 22515000 450300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10828e+03 1.19186e+04 1.71775e+01 5.55921e+01 -8.89711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38286e+04 -1.50065e+04 -1.22707e+05 3.05817e+04 -9.21248e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 4.84732e+01 2.04165e-04 DD step 22519999 load imb.: force 3.1% Step Time Lambda 22520000 450400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30726e+03 1.17796e+04 3.00816e+01 4.71473e+01 -8.94842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36146e+04 -1.49748e+04 -1.22910e+05 3.05162e+04 -9.23934e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 -6.52479e+01 1.88739e-04 DD step 22524999 load imb.: force 3.9% Step Time Lambda 22525000 450500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09958e+03 1.20562e+04 2.71065e+01 6.62774e+01 -8.93347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50348e+04 -1.51786e+04 -1.24299e+05 3.09524e+04 -9.33465e+04 Temperature Pressure (bar) Constr. rmsd 3.03151e+02 3.55628e+01 1.96871e-04 DD step 22529999 load imb.: force 2.6% Step Time Lambda 22530000 450600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98833e+03 1.16535e+04 1.53019e+01 4.35764e+01 -8.95616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39979e+04 -1.49573e+04 -1.23816e+05 3.05823e+04 -9.32338e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 -9.12995e+01 1.87409e-04 DD step 22534999 load imb.: force 2.8% Step Time Lambda 22535000 450700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89626e+03 1.19779e+04 1.48026e+01 6.61428e+01 -8.94444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41169e+04 -1.49553e+04 -1.23562e+05 3.04795e+04 -9.30821e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 -5.73620e+01 1.91641e-04 DD step 22539999 load imb.: force 3.2% Step Time Lambda 22540000 450800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12241e+03 1.20345e+04 2.59652e+01 7.59258e+01 -8.91710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41421e+04 -1.51689e+04 -1.23223e+05 3.08385e+04 -9.23847e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 -4.60754e-01 2.06660e-04 DD step 22544999 load imb.: force 2.6% Step Time Lambda 22545000 450900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04357e+03 1.18508e+04 2.10767e+01 5.78198e+01 -8.90710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39823e+04 -1.49684e+04 -1.23048e+05 3.03244e+04 -9.27240e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 1.03737e+02 2.02747e-04 DD step 22549999 load imb.: force 3.4% Step Time Lambda 22550000 451000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17500e+03 1.20623e+04 1.41319e+01 6.30783e+01 -8.95520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39651e+04 -1.50610e+04 -1.23264e+05 3.04587e+04 -9.28049e+04 Temperature Pressure (bar) Constr. rmsd 2.98316e+02 -8.26478e+01 2.11918e-04 DD step 22554999 load imb.: force 3.9% Step Time Lambda 22555000 451100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01754e+03 1.18411e+04 2.70801e+01 7.46633e+01 -8.91855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39407e+04 -1.48737e+04 -1.23039e+05 3.09457e+04 -9.20938e+04 Temperature Pressure (bar) Constr. rmsd 3.03086e+02 3.65920e-01 1.85193e-04 DD step 22559999 load imb.: force 2.6% Step Time Lambda 22560000 451200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11145e+03 1.18395e+04 2.61487e+01 6.05436e+01 -8.93959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40065e+04 -1.50641e+04 -1.23429e+05 3.03866e+04 -9.30423e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 -2.56040e+01 1.96580e-04 DD step 22564999 load imb.: force 2.3% Step Time Lambda 22565000 451300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16334e+03 1.19302e+04 3.50478e+01 4.78573e+01 -8.94992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35061e+04 -1.49394e+04 -1.22768e+05 3.02089e+04 -9.25593e+04 Temperature Pressure (bar) Constr. rmsd 2.95870e+02 -4.54049e+01 1.85404e-04 DD step 22569999 load imb.: force 1.4% Step Time Lambda 22570000 451400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03591e+03 1.20266e+04 2.07179e+01 6.86653e+01 -8.96041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38325e+04 -1.50842e+04 -1.23369e+05 3.08728e+04 -9.24963e+04 Temperature Pressure (bar) Constr. rmsd 3.02371e+02 -3.55928e+01 1.95150e-04 DD step 22574999 load imb.: force 2.1% Step Time Lambda 22575000 451500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22406e+03 1.16930e+04 1.05932e+01 6.67864e+01 -8.97865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33609e+04 -1.48827e+04 -1.23036e+05 3.07753e+04 -9.22604e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 3.85645e+01 2.03137e-04 Writing checkpoint, step 22575065 at Sat Mar 7 21:19:23 2015 DD step 22579999 load imb.: force 1.4% Step Time Lambda 22580000 451600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96011e+03 1.18603e+04 2.30605e+01 6.76911e+01 -8.92150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42766e+04 -1.49684e+04 -1.23549e+05 3.06512e+04 -9.28977e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 -1.09709e+02 1.86901e-04 DD step 22584999 load imb.: force 3.2% Step Time Lambda 22585000 451700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05368e+03 1.16706e+04 1.44010e+01 4.33499e+01 -8.93127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38624e+04 -1.49539e+04 -1.23347e+05 3.00568e+04 -9.32902e+04 Temperature Pressure (bar) Constr. rmsd 2.94380e+02 6.81531e+01 2.03752e-04 DD step 22589999 load imb.: force 3.0% Step Time Lambda 22590000 451800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90462e+03 1.20319e+04 2.69032e+01 4.58020e+01 -8.88814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45003e+04 -1.51631e+04 -1.23536e+05 3.11468e+04 -9.23888e+04 Temperature Pressure (bar) Constr. rmsd 3.05055e+02 3.17147e+01 2.01202e-04 DD step 22594999 load imb.: force 1.6% Step Time Lambda 22595000 451900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07706e+03 1.16218e+04 7.06900e+00 6.21781e+01 -8.90898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35223e+04 -1.47233e+04 -1.22567e+05 3.04716e+04 -9.20957e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 -8.85081e+01 1.98581e-04 DD step 22599999 load imb.: force 2.0% Step Time Lambda 22600000 452000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77553e+03 1.20862e+04 1.83150e+01 6.97762e+01 -8.93476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41128e+04 -1.48910e+04 -1.23402e+05 3.05801e+04 -9.28215e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 -1.82064e+01 1.93289e-04 DD step 22604999 load imb.: force 1.9% Step Time Lambda 22605000 452100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14830e+03 1.18268e+04 1.55982e+01 5.38737e+01 -8.95741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36108e+04 -1.49458e+04 -1.23086e+05 3.07585e+04 -9.23276e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 -1.77571e+01 1.94366e-04 DD step 22609999 load imb.: force 2.8% Step Time Lambda 22610000 452200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99645e+03 1.18328e+04 1.00054e+01 6.46316e+01 -8.90190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39627e+04 -1.50161e+04 -1.23094e+05 3.10623e+04 -9.20315e+04 Temperature Pressure (bar) Constr. rmsd 3.04227e+02 -1.32551e+01 2.05651e-04 DD step 22614999 load imb.: force 3.6% Step Time Lambda 22615000 452300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90111e+03 1.16986e+04 2.79311e+01 4.22870e+01 -8.94051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34466e+04 -1.49080e+04 -1.23090e+05 3.09424e+04 -9.21474e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 -1.31314e+02 1.83731e-04 DD step 22619999 load imb.: force 2.6% Step Time Lambda 22620000 452400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87227e+03 1.19864e+04 1.57092e+01 5.55046e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38019e+04 -1.50882e+04 -1.23335e+05 3.06026e+04 -9.27324e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -9.21709e+01 1.90960e-04 DD step 22624999 load imb.: force 2.2% Step Time Lambda 22625000 452500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94990e+03 1.18393e+04 1.86833e+01 4.42065e+01 -8.91965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35662e+04 -1.49482e+04 -1.22859e+05 3.09909e+04 -9.18679e+04 Temperature Pressure (bar) Constr. rmsd 3.03529e+02 -7.25751e+01 2.00666e-04 DD step 22629999 load imb.: force 4.4% Step Time Lambda 22630000 452600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98409e+03 1.20572e+04 1.50611e+01 6.20211e+01 -8.91372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40255e+04 -1.51438e+04 -1.23188e+05 3.07050e+04 -9.24830e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 1.12633e+01 2.04160e-04 DD step 22634999 load imb.: force 2.5% Step Time Lambda 22635000 452700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82433e+03 1.18801e+04 2.01428e+01 9.74026e+01 -8.91730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43246e+04 -1.50113e+04 -1.23687e+05 3.05721e+04 -9.31148e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -3.34197e+01 2.08227e-04 DD step 22639999 load imb.: force 1.5% Step Time Lambda 22640000 452800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17440e+03 1.19082e+04 7.19116e+00 5.55631e+01 -8.92351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44681e+04 -1.50918e+04 -1.23650e+05 3.03886e+04 -9.32610e+04 Temperature Pressure (bar) Constr. rmsd 2.97629e+02 5.94375e+01 1.96868e-04 DD step 22644999 load imb.: force 1.9% Step Time Lambda 22645000 452900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23445e+03 1.19841e+04 8.47714e+00 6.17365e+01 -8.95754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38613e+04 -1.52530e+04 -1.23401e+05 3.08139e+04 -9.25870e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -5.60313e+01 2.13876e-04 DD step 22649999 load imb.: force 2.0% Step Time Lambda 22650000 453000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08613e+03 1.17847e+04 1.13996e+01 7.31186e+01 -8.98444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38669e+04 -1.49105e+04 -1.23666e+05 3.08494e+04 -9.28170e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 1.97004e+01 1.96228e-04 DD step 22654999 load imb.: force 2.4% Step Time Lambda 22655000 453100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04705e+03 1.17059e+04 6.95714e+00 5.67422e+01 -8.92474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38719e+04 -1.49367e+04 -1.23239e+05 3.10009e+04 -9.22384e+04 Temperature Pressure (bar) Constr. rmsd 3.03626e+02 -1.13269e+01 1.95459e-04 DD step 22659999 load imb.: force 1.9% Step Time Lambda 22660000 453200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26058e+03 1.18569e+04 2.47602e+01 4.67272e+01 -8.95223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42820e+04 -1.52210e+04 -1.23836e+05 3.06424e+04 -9.31939e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 -4.97133e+01 2.02712e-04 DD step 22664999 load imb.: force 2.9% Step Time Lambda 22665000 453300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06728e+03 1.19095e+04 4.64902e+00 5.89437e+01 -8.93773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41088e+04 -1.50402e+04 -1.23486e+05 3.10032e+04 -9.24827e+04 Temperature Pressure (bar) Constr. rmsd 3.03649e+02 3.15117e+01 2.07993e-04 DD step 22669999 load imb.: force 3.8% Step Time Lambda 22670000 453400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03679e+03 1.17755e+04 2.80274e+01 5.83477e+01 -8.93050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42537e+04 -1.49347e+04 -1.23595e+05 3.09629e+04 -9.26318e+04 Temperature Pressure (bar) Constr. rmsd 3.03254e+02 1.28651e+02 1.93480e-04 DD step 22674999 load imb.: force 2.7% Step Time Lambda 22675000 453500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21121e+03 1.18074e+04 9.95840e+00 5.38791e+01 -8.96547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44262e+04 -1.50586e+04 -1.24057e+05 3.04616e+04 -9.35956e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 6.71277e+01 1.99493e-04 DD step 22679999 load imb.: force 1.9% Step Time Lambda 22680000 453600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06051e+03 1.20205e+04 1.28542e+01 7.37204e+01 -8.94706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42266e+04 -1.51736e+04 -1.23703e+05 3.02511e+04 -9.34521e+04 Temperature Pressure (bar) Constr. rmsd 2.96283e+02 -2.12088e+00 1.92853e-04 DD step 22684999 load imb.: force 2.1% Step Time Lambda 22685000 453700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82449e+03 1.19654e+04 1.83929e+01 5.89335e+01 -8.97876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38785e+04 -1.49823e+04 -1.23781e+05 3.04958e+04 -9.32855e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 1.08959e+01 1.78395e-04 DD step 22689999 load imb.: force 2.1% Step Time Lambda 22690000 453800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07387e+03 1.20012e+04 3.23496e+01 5.25200e+01 -8.88645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44526e+04 -1.52371e+04 -1.23394e+05 3.02843e+04 -9.31099e+04 Temperature Pressure (bar) Constr. rmsd 2.96608e+02 4.85644e+01 1.97702e-04 DD step 22694999 load imb.: force 4.8% Step Time Lambda 22695000 453900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10795e+03 1.17637e+04 2.10467e+01 5.91829e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40057e+04 -1.50073e+04 -1.23273e+05 3.08100e+04 -9.24632e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 2.49305e+01 1.92653e-04 DD step 22699999 load imb.: force 4.9% Step Time Lambda 22700000 454000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90962e+03 1.18741e+04 2.16550e+01 7.55329e+01 -8.91643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37649e+04 -1.50049e+04 -1.23053e+05 3.05199e+04 -9.25334e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 2.43056e+01 1.97477e-04 DD step 22704999 load imb.: force 5.5% Step Time Lambda 22705000 454100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10222e+03 1.18223e+04 1.08371e+01 6.85548e+01 -8.97027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41954e+04 -1.50216e+04 -1.23916e+05 3.06721e+04 -9.32438e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 1.02402e+01 1.96412e-04 DD step 22709999 load imb.: force 2.7% Step Time Lambda 22710000 454200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93098e+03 1.18909e+04 2.59194e+01 6.94896e+01 -8.96354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40985e+04 -1.50400e+04 -1.23857e+05 3.07009e+04 -9.31558e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 -8.07861e-01 1.89031e-04 DD step 22714999 load imb.: force 3.7% Step Time Lambda 22715000 454300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98036e+03 1.20271e+04 1.06434e+01 7.38895e+01 -8.87529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45309e+04 -1.50803e+04 -1.23272e+05 3.06501e+04 -9.26220e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 2.28296e+01 1.93135e-04 DD step 22719999 load imb.: force 3.5% Step Time Lambda 22720000 454400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08515e+03 1.20721e+04 2.80488e+01 3.90351e+01 -8.96931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43611e+04 -1.52615e+04 -1.24091e+05 3.10127e+04 -9.30787e+04 Temperature Pressure (bar) Constr. rmsd 3.03742e+02 4.10588e+01 2.11668e-04 DD step 22724999 load imb.: force 3.2% Step Time Lambda 22725000 454500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16345e+03 1.16381e+04 1.04404e+01 4.28228e+01 -8.95120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33656e+04 -1.48775e+04 -1.22900e+05 3.13276e+04 -9.15728e+04 Temperature Pressure (bar) Constr. rmsd 3.06826e+02 -4.35958e+00 2.08144e-04 DD step 22729999 load imb.: force 1.0% Step Time Lambda 22730000 454600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02841e+03 1.18291e+04 1.56008e+01 6.37208e+01 -8.93754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40666e+04 -1.50629e+04 -1.23568e+05 3.08885e+04 -9.26795e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 2.07181e+00 2.01522e-04 DD step 22734999 load imb.: force 3.9% Step Time Lambda 22735000 454700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00010e+03 1.18915e+04 1.08193e+01 5.51229e+01 -8.92747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41649e+04 -1.50012e+04 -1.23483e+05 3.06682e+04 -9.28150e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 1.12392e+01 2.04946e-04 DD step 22739999 load imb.: force 5.4% Step Time Lambda 22740000 454800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32855e+03 1.18864e+04 1.53034e+01 5.34506e+01 -8.99641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40609e+04 -1.51256e+04 -1.23867e+05 3.04432e+04 -9.34237e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 -5.89000e+01 1.89451e-04 DD step 22744999 load imb.: force 5.2% Step Time Lambda 22745000 454900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15550e+03 1.19035e+04 1.62117e+01 3.99113e+01 -8.92163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36269e+04 -1.50697e+04 -1.22798e+05 3.04851e+04 -9.23126e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 3.50958e+01 1.93265e-04 DD step 22749999 load imb.: force 4.1% Step Time Lambda 22750000 455000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01329e+03 1.20163e+04 1.77805e+01 4.99918e+01 -8.94282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44824e+04 -1.50563e+04 -1.23870e+05 3.10121e+04 -9.28575e+04 Temperature Pressure (bar) Constr. rmsd 3.03736e+02 5.91849e+00 1.96208e-04 DD step 22754999 load imb.: force 2.9% Step Time Lambda 22755000 455100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08040e+03 1.18488e+04 2.22284e+01 6.05169e+01 -8.94811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36563e+04 -1.49524e+04 -1.23078e+05 3.07458e+04 -9.23321e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -2.82435e+01 2.03054e-04 DD step 22759999 load imb.: force 1.3% Step Time Lambda 22760000 455200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15384e+03 1.20391e+04 1.61457e+01 3.72097e+01 -8.90997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41672e+04 -1.51657e+04 -1.23186e+05 3.02350e+04 -9.29512e+04 Temperature Pressure (bar) Constr. rmsd 2.96125e+02 2.26231e+01 1.96367e-04 DD step 22764999 load imb.: force 2.3% Step Time Lambda 22765000 455300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22405e+03 1.18930e+04 2.26176e+01 8.18537e+01 -8.96362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38642e+04 -1.50666e+04 -1.23346e+05 3.08869e+04 -9.24587e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 9.31692e+01 1.91263e-04 DD step 22769999 load imb.: force 1.5% Step Time Lambda 22770000 455400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96093e+03 1.21038e+04 9.76465e+00 7.38599e+01 -8.91751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43016e+04 -1.51156e+04 -1.23444e+05 3.08719e+04 -9.25720e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 1.11383e+02 1.96170e-04 Writing checkpoint, step 22774535 at Sat Mar 7 21:34:23 2015 DD step 22774999 load imb.: force 1.9% Step Time Lambda 22775000 455500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08850e+03 1.18595e+04 2.18699e+01 7.48410e+01 -8.92007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37371e+04 -1.49812e+04 -1.22874e+05 3.05755e+04 -9.22988e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 9.53077e+01 1.90532e-04 DD step 22779999 load imb.: force 2.4% Step Time Lambda 22780000 455600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26389e+03 1.17777e+04 2.03121e+01 6.66538e+01 -8.95748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38935e+04 -1.50175e+04 -1.23357e+05 3.08597e+04 -9.24975e+04 Temperature Pressure (bar) Constr. rmsd 3.02243e+02 6.21614e+01 2.00918e-04 DD step 22784999 load imb.: force 3.0% Step Time Lambda 22785000 455700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03226e+03 1.19027e+04 1.98001e+01 6.99158e+01 -8.92086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36308e+04 -1.50452e+04 -1.22860e+05 3.03480e+04 -9.25119e+04 Temperature Pressure (bar) Constr. rmsd 2.97232e+02 -8.20046e+01 1.90163e-04 DD step 22789999 load imb.: force 3.0% Step Time Lambda 22790000 455800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12113e+03 1.17023e+04 1.69035e+01 4.71900e+01 -8.91440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36605e+04 -1.49868e+04 -1.22904e+05 3.03731e+04 -9.25307e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 3.00501e+01 1.95116e-04 DD step 22794999 load imb.: force 2.1% Step Time Lambda 22795000 455900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05822e+03 1.16426e+04 1.33213e+01 6.05033e+01 -8.94506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38553e+04 -1.49958e+04 -1.23527e+05 3.06485e+04 -9.28785e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 -1.01213e+02 1.90883e-04 DD step 22799999 load imb.: force 2.3% Step Time Lambda 22800000 456000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05778e+03 1.21901e+04 9.84948e+00 6.95210e+01 -8.89577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39001e+04 -1.51121e+04 -1.22643e+05 3.07615e+04 -9.18812e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 -7.17094e+01 1.90398e-04 DD step 22804999 load imb.: force 1.7% Step Time Lambda 22805000 456100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96710e+03 1.21056e+04 1.40310e+01 6.31414e+01 -8.93675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41053e+04 -1.50986e+04 -1.23421e+05 3.05423e+04 -9.28792e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 -1.52283e+02 1.93945e-04 DD step 22809999 load imb.: force 2.5% Step Time Lambda 22810000 456200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17677e+03 1.18127e+04 2.49826e+01 7.96853e+01 -8.93384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38380e+04 -1.50384e+04 -1.23121e+05 3.04742e+04 -9.26465e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 6.56824e+01 1.98644e-04 DD step 22814999 load imb.: force 4.0% Step Time Lambda 22815000 456300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98009e+03 1.19368e+04 1.30322e+01 6.87917e+01 -8.91349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41355e+04 -1.50440e+04 -1.23316e+05 3.07537e+04 -9.25620e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 5.17384e+01 1.97302e-04 DD step 22819999 load imb.: force 2.4% Step Time Lambda 22820000 456400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95491e+03 1.19573e+04 2.75162e+01 6.11291e+01 -8.91478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40873e+04 -1.49915e+04 -1.23226e+05 3.02640e+04 -9.29617e+04 Temperature Pressure (bar) Constr. rmsd 2.96409e+02 2.71435e+01 1.89541e-04 DD step 22824999 load imb.: force 4.0% Step Time Lambda 22825000 456500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25402e+03 1.19326e+04 1.68877e+01 5.66689e+01 -8.93799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39997e+04 -1.52182e+04 -1.23338e+05 3.07369e+04 -9.26008e+04 Temperature Pressure (bar) Constr. rmsd 3.01040e+02 4.32387e+01 2.09933e-04 DD step 22829999 load imb.: force 1.1% Step Time Lambda 22830000 456600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10398e+03 1.19397e+04 1.66144e+01 4.94976e+01 -8.92393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39079e+04 -1.50548e+04 -1.23092e+05 3.15056e+04 -9.15866e+04 Temperature Pressure (bar) Constr. rmsd 3.08569e+02 -2.74521e+01 2.07064e-04 DD step 22834999 load imb.: force 2.8% Step Time Lambda 22835000 456700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09124e+03 1.18480e+04 3.02476e+01 6.32763e+01 -8.95724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40108e+04 -1.50583e+04 -1.23609e+05 3.06797e+04 -9.29290e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 4.97892e+01 2.06124e-04 DD step 22839999 load imb.: force 3.6% Step Time Lambda 22840000 456800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06140e+03 1.21567e+04 1.48510e+01 5.18592e+01 -8.94344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38571e+04 -1.52498e+04 -1.23257e+05 3.03259e+04 -9.29307e+04 Temperature Pressure (bar) Constr. rmsd 2.97015e+02 -5.77803e+01 1.82205e-04 DD step 22844999 load imb.: force 1.8% Step Time Lambda 22845000 456900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95930e+03 1.18099e+04 1.62167e+01 5.74480e+01 -8.91408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40583e+04 -1.48125e+04 -1.23169e+05 3.08490e+04 -9.23198e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 1.58684e+01 1.97123e-04 DD step 22849999 load imb.: force 2.4% Step Time Lambda 22850000 457000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92527e+03 1.17679e+04 1.72376e+01 5.01995e+01 -8.89566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36453e+04 -1.48907e+04 -1.22732e+05 3.07292e+04 -9.20028e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 1.37220e+01 1.96396e-04 DD step 22854999 load imb.: force 2.9% Step Time Lambda 22855000 457100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06324e+03 1.18051e+04 1.85288e+01 6.79404e+01 -8.96220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29420e+04 -1.49506e+04 -1.22560e+05 3.03385e+04 -9.22212e+04 Temperature Pressure (bar) Constr. rmsd 2.97138e+02 4.24714e+01 1.97110e-04 DD step 22859999 load imb.: force 3.7% Step Time Lambda 22860000 457200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14973e+03 1.19814e+04 1.34482e+01 4.69297e+01 -8.94761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44282e+04 -1.51271e+04 -1.23840e+05 3.05299e+04 -9.33101e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 -9.29137e+00 2.01082e-04 DD step 22864999 load imb.: force 2.2% Step Time Lambda 22865000 457300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99922e+03 1.18899e+04 2.60630e+01 4.41806e+01 -8.90600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38756e+04 -1.50499e+04 -1.23026e+05 3.09210e+04 -9.21051e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 4.58050e+01 1.99854e-04 DD step 22869999 load imb.: force 4.3% Step Time Lambda 22870000 457400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.18043e+04 3.27988e+01 7.19911e+01 -8.90827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38197e+04 -1.50099e+04 -1.22981e+05 3.03647e+04 -9.26168e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 3.37450e+00 2.02676e-04 DD step 22874999 load imb.: force 1.8% Step Time Lambda 22875000 457500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37411e+03 1.17037e+04 9.88765e+00 5.53000e+01 -8.94959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36846e+04 -1.49628e+04 -1.23000e+05 3.02687e+04 -9.27317e+04 Temperature Pressure (bar) Constr. rmsd 2.96454e+02 9.23928e+01 1.94772e-04 DD step 22879999 load imb.: force 2.5% Step Time Lambda 22880000 457600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13079e+03 1.18530e+04 8.45123e+00 5.46044e+01 -8.95589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41407e+04 -1.50011e+04 -1.23654e+05 3.04944e+04 -9.31595e+04 Temperature Pressure (bar) Constr. rmsd 2.98666e+02 5.32595e+01 2.02086e-04 DD step 22884999 load imb.: force 1.7% Step Time Lambda 22885000 457700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99227e+03 1.18731e+04 2.03408e+01 5.43247e+01 -8.92706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35945e+04 -1.49636e+04 -1.22889e+05 3.06083e+04 -9.22805e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 4.91214e+01 1.82452e-04 DD step 22889999 load imb.: force 2.4% Step Time Lambda 22890000 457800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25508e+03 1.18595e+04 1.73610e+01 6.79060e+01 -8.90385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44594e+04 -1.51429e+04 -1.23441e+05 3.06671e+04 -9.27739e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -5.78345e+01 1.96466e-04 DD step 22894999 load imb.: force 2.3% Step Time Lambda 22895000 457900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17013e+03 1.20753e+04 1.16459e+01 4.47307e+01 -8.95602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45059e+04 -1.51397e+04 -1.23904e+05 3.04072e+04 -9.34968e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 -7.20219e+01 1.98759e-04 DD step 22899999 load imb.: force 1.4% Step Time Lambda 22900000 458000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05427e+03 1.18938e+04 2.17314e+01 6.51261e+01 -8.92076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31745e+04 -1.51081e+04 -1.22455e+05 3.13111e+04 -9.11441e+04 Temperature Pressure (bar) Constr. rmsd 3.06664e+02 -6.24646e+01 1.96682e-04 DD step 22904999 load imb.: force 4.3% Step Time Lambda 22905000 458100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93762e+03 1.18262e+04 1.49761e+01 6.63553e+01 -8.95320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37829e+04 -1.49706e+04 -1.23440e+05 3.01456e+04 -9.32947e+04 Temperature Pressure (bar) Constr. rmsd 2.95250e+02 -1.10555e+02 1.85909e-04 DD step 22909999 load imb.: force 2.8% Step Time Lambda 22910000 458200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15234e+03 1.19900e+04 1.32781e+01 6.08262e+01 -8.93658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46051e+04 -1.50450e+04 -1.23799e+05 3.07674e+04 -9.30321e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 6.47374e+01 2.03114e-04 DD step 22914999 load imb.: force 1.7% Step Time Lambda 22915000 458300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11988e+03 1.19963e+04 2.27086e+01 8.04395e+01 -8.91912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40982e+04 -1.51472e+04 -1.23217e+05 3.05507e+04 -9.26666e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -1.03047e+02 1.98882e-04 DD step 22919999 load imb.: force 2.6% Step Time Lambda 22920000 458400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02312e+03 1.19276e+04 8.15537e+00 5.66377e+01 -8.88506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41646e+04 -1.49776e+04 -1.22977e+05 3.04634e+04 -9.25139e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 2.20364e+01 1.85167e-04 DD step 22924999 load imb.: force 1.7% Step Time Lambda 22925000 458500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05604e+03 1.19685e+04 1.55509e+01 7.06236e+01 -8.92357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38957e+04 -1.50970e+04 -1.23118e+05 3.07577e+04 -9.23600e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 4.82694e+01 1.93527e-04 DD step 22929999 load imb.: force 3.8% Step Time Lambda 22930000 458600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93421e+03 1.19941e+04 7.97160e+00 6.78529e+01 -8.98140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36781e+04 -1.50206e+04 -1.23509e+05 3.07612e+04 -9.27474e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 -5.23129e+01 1.97588e-04 DD step 22934999 load imb.: force 1.8% Step Time Lambda 22935000 458700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11492e+03 1.20282e+04 2.21888e+01 4.84373e+01 -8.94604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38203e+04 -1.50879e+04 -1.23155e+05 3.02849e+04 -9.28700e+04 Temperature Pressure (bar) Constr. rmsd 2.96614e+02 -4.63574e+01 1.97642e-04 DD step 22939999 load imb.: force 1.6% Step Time Lambda 22940000 458800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99751e+03 1.18835e+04 1.30532e+01 6.02880e+01 -8.92546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38706e+04 -1.50280e+04 -1.23199e+05 3.09925e+04 -9.22063e+04 Temperature Pressure (bar) Constr. rmsd 3.03544e+02 2.72047e+01 2.08137e-04 DD step 22944999 load imb.: force 5.0% Step Time Lambda 22945000 458900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16001e+03 1.20225e+04 9.85119e+00 7.00507e+01 -8.95964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43325e+04 -1.50535e+04 -1.23720e+05 3.09690e+04 -9.27510e+04 Temperature Pressure (bar) Constr. rmsd 3.03314e+02 7.77912e+01 2.03960e-04 DD step 22949999 load imb.: force 1.9% Step Time Lambda 22950000 459000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94257e+03 1.20682e+04 1.18384e+01 4.88192e+01 -8.89920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38893e+04 -1.51942e+04 -1.23004e+05 3.03795e+04 -9.26246e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 1.25778e+01 1.87300e-04 DD step 22954999 load imb.: force 2.0% Step Time Lambda 22955000 459100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17159e+03 1.20606e+04 1.89488e+01 7.51558e+01 -8.94994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43043e+04 -1.50974e+04 -1.23575e+05 3.07406e+04 -9.28342e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 9.34735e+00 2.00779e-04 DD step 22959999 load imb.: force 1.2% Step Time Lambda 22960000 459200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07926e+03 1.18923e+04 1.45675e+01 7.69255e+01 -8.89996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40799e+04 -1.49481e+04 -1.22965e+05 3.11399e+04 -9.18247e+04 Temperature Pressure (bar) Constr. rmsd 3.04987e+02 4.99408e+01 2.04393e-04 DD step 22964999 load imb.: force 2.0% Step Time Lambda 22965000 459300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09032e+03 1.17521e+04 1.18850e+01 6.94647e+01 -8.90564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34510e+04 -1.49624e+04 -1.22546e+05 3.09119e+04 -9.16342e+04 Temperature Pressure (bar) Constr. rmsd 3.02754e+02 1.06540e+00 1.97183e-04 DD step 22969999 load imb.: force 3.5% Step Time Lambda 22970000 459400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09999e+03 1.19315e+04 2.45486e+01 5.53725e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39417e+04 -1.50637e+04 -1.23455e+05 3.06169e+04 -9.28386e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 -4.23465e+00 2.11454e-04 Writing checkpoint, step 22973950 at Sat Mar 7 21:49:23 2015 DD step 22974999 load imb.: force 4.5% Step Time Lambda 22975000 459500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06643e+03 1.19383e+04 1.08232e+01 6.05752e+01 -8.97045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36137e+04 -1.50861e+04 -1.23328e+05 3.04515e+04 -9.28767e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 -5.87826e+01 1.97064e-04 DD step 22979999 load imb.: force 2.1% Step Time Lambda 22980000 459600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18500e+03 1.18558e+04 3.01515e+01 6.64140e+01 -8.93427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42890e+04 -1.50354e+04 -1.23530e+05 3.06988e+04 -9.28309e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 4.34667e+01 1.88705e-04 DD step 22984999 load imb.: force 3.1% Step Time Lambda 22985000 459700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91027e+03 1.16359e+04 4.85471e+00 5.06182e+01 -8.96401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33104e+04 -1.48902e+04 -1.23239e+05 3.08428e+04 -9.23963e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 -3.07089e+01 1.95014e-04 DD step 22989999 load imb.: force 3.2% Step Time Lambda 22990000 459800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27156e+03 1.19978e+04 3.20500e+01 7.07370e+01 -8.97173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41492e+04 -1.51547e+04 -1.23649e+05 3.14357e+04 -9.22135e+04 Temperature Pressure (bar) Constr. rmsd 3.07884e+02 8.60722e-01 2.13192e-04 DD step 22994999 load imb.: force 3.0% Step Time Lambda 22995000 459900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98503e+03 1.18297e+04 1.86209e+01 4.65530e+01 -8.91793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40552e+04 -1.49769e+04 -1.23332e+05 3.08543e+04 -9.24772e+04 Temperature Pressure (bar) Constr. rmsd 3.02191e+02 5.79781e+01 1.86159e-04 DD step 22999999 load imb.: force 2.8% Step Time Lambda 23000000 460000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98332e+03 1.18671e+04 7.76874e+00 5.30084e+01 -8.87461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40518e+04 -1.50450e+04 -1.22932e+05 3.08163e+04 -9.21154e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 1.17212e+01 1.91234e-04 DD step 23004999 load imb.: force 1.6% Step Time Lambda 23005000 460100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13951e+03 1.19022e+04 1.43915e+01 6.84639e+01 -8.95945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42457e+04 -1.49976e+04 -1.23713e+05 3.07959e+04 -9.29174e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 4.89374e+01 1.91880e-04 DD step 23009999 load imb.: force 4.8% Step Time Lambda 23010000 460200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19030e+03 1.17605e+04 2.26893e+01 5.86652e+01 -8.97390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34070e+04 -1.49484e+04 -1.23062e+05 3.05987e+04 -9.24636e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 5.62244e+01 2.02949e-04 DD step 23014999 load imb.: force 2.6% Step Time Lambda 23015000 460300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11187e+03 1.16931e+04 3.01713e+01 4.62587e+01 -8.98002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40002e+04 -1.49271e+04 -1.23846e+05 3.07401e+04 -9.31060e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 7.40349e+01 2.01218e-04 DD step 23019999 load imb.: force 2.3% Step Time Lambda 23020000 460400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04503e+03 1.18662e+04 1.77030e+01 6.24189e+01 -8.89088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40113e+04 -1.49033e+04 -1.22832e+05 3.06528e+04 -9.21792e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 -2.16868e+01 1.97547e-04 DD step 23024999 load imb.: force 2.0% Step Time Lambda 23025000 460500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02409e+03 1.20329e+04 2.09424e+01 5.69845e+01 -8.90956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41831e+04 -1.51282e+04 -1.23272e+05 3.05590e+04 -9.27130e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 -5.18514e+01 1.97236e-04 DD step 23029999 load imb.: force 2.1% Step Time Lambda 23030000 460600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12212e+03 1.18743e+04 2.09218e+01 5.16750e+01 -8.97187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43021e+04 -1.50017e+04 -1.23953e+05 3.11700e+04 -9.27834e+04 Temperature Pressure (bar) Constr. rmsd 3.05282e+02 1.10806e+00 2.01741e-04 DD step 23034999 load imb.: force 3.1% Step Time Lambda 23035000 460700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90761e+03 1.18596e+04 1.42096e+01 5.47806e+01 -8.87290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42931e+04 -1.48729e+04 -1.23059e+05 3.05552e+04 -9.25036e+04 Temperature Pressure (bar) Constr. rmsd 2.99261e+02 6.00079e+00 2.03134e-04 DD step 23039999 load imb.: force 2.0% Step Time Lambda 23040000 460800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01703e+03 1.18759e+04 1.27826e+01 6.17617e+01 -8.96049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.50066e+04 -1.23657e+05 3.05430e+04 -9.31136e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 4.30737e+01 1.95383e-04 DD step 23044999 load imb.: force 2.5% Step Time Lambda 23045000 460900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12020e+03 1.16545e+04 1.15329e+01 5.00604e+01 -8.91575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37463e+04 -1.49736e+04 -1.23041e+05 3.07768e+04 -9.22643e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -1.85734e+00 1.96632e-04 DD step 23049999 load imb.: force 2.0% Step Time Lambda 23050000 461000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78792e+03 1.19624e+04 1.82813e+01 5.61055e+01 -8.95691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38946e+04 -1.50839e+04 -1.23723e+05 3.04504e+04 -9.32725e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 -1.72140e+01 2.03812e-04 DD step 23054999 load imb.: force 3.2% Step Time Lambda 23055000 461100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86197e+03 1.20494e+04 1.66258e+01 7.89492e+01 -8.94350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44250e+04 -1.50483e+04 -1.23901e+05 3.05504e+04 -9.33509e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 2.85949e+01 1.93656e-04 DD step 23059999 load imb.: force 4.0% Step Time Lambda 23060000 461200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09611e+03 1.17775e+04 2.66929e+01 4.18772e+01 -8.93726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38222e+04 -1.48846e+04 -1.23137e+05 3.09492e+04 -9.21881e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 6.38121e+00 1.99364e-04 DD step 23064999 load imb.: force 2.6% Step Time Lambda 23065000 461300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99752e+03 1.18168e+04 2.10300e+01 5.24026e+01 -8.92852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29851e+04 -1.49446e+04 -1.22327e+05 3.08367e+04 -9.14904e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 -6.68780e+01 1.95036e-04 DD step 23069999 load imb.: force 5.6% Step Time Lambda 23070000 461400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14115e+03 1.20755e+04 1.55047e+01 6.43276e+01 -8.89489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48405e+04 -1.52461e+04 -1.23739e+05 3.07822e+04 -9.29568e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 3.37804e+01 1.91216e-04 DD step 23074999 load imb.: force 3.5% Step Time Lambda 23075000 461500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20221e+03 1.18838e+04 1.92938e+01 8.94006e+01 -8.95011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38962e+04 -1.51093e+04 -1.23312e+05 3.10298e+04 -9.22820e+04 Temperature Pressure (bar) Constr. rmsd 3.03910e+02 8.29179e+01 2.06968e-04 DD step 23079999 load imb.: force 2.2% Step Time Lambda 23080000 461600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08338e+03 1.21914e+04 2.59681e+01 5.54441e+01 -8.94234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49021e+04 -1.51708e+04 -1.24140e+05 3.10308e+04 -9.31092e+04 Temperature Pressure (bar) Constr. rmsd 3.03919e+02 1.61487e+01 1.93616e-04 DD step 23084999 load imb.: force 3.0% Step Time Lambda 23085000 461700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86596e+03 1.18580e+04 1.38102e+01 5.90926e+01 -8.90909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35620e+04 -1.49205e+04 -1.22777e+05 3.07196e+04 -9.20569e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 -4.22369e+01 1.95514e-04 DD step 23089999 load imb.: force 2.3% Step Time Lambda 23090000 461800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22453e+03 1.19422e+04 1.84753e+01 6.56159e+01 -8.92289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40774e+04 -1.51347e+04 -1.23190e+05 3.04662e+04 -9.27239e+04 Temperature Pressure (bar) Constr. rmsd 2.98389e+02 4.53671e+01 1.84688e-04 DD step 23094999 load imb.: force 1.1% Step Time Lambda 23095000 461900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24433e+03 1.20204e+04 1.29279e+01 6.57940e+01 -8.92662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43179e+04 -1.50208e+04 -1.23261e+05 3.08103e+04 -9.24512e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 1.69006e+01 1.99806e-04 DD step 23099999 load imb.: force 2.0% Step Time Lambda 23100000 462000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15342e+03 1.19211e+04 4.55745e+01 5.39475e+01 -8.95531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.50922e+04 -1.23476e+05 3.11197e+04 -9.23563e+04 Temperature Pressure (bar) Constr. rmsd 3.04790e+02 1.85953e+01 2.02279e-04 DD step 23104999 load imb.: force 3.4% Step Time Lambda 23105000 462100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02635e+03 1.20667e+04 2.12064e+01 4.62168e+01 -8.93874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41226e+04 -1.51443e+04 -1.23494e+05 3.07774e+04 -9.27165e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 -1.61033e+01 2.03452e-04 DD step 23109999 load imb.: force 2.3% Step Time Lambda 23110000 462200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87525e+03 1.19899e+04 1.37053e+01 6.71701e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41468e+04 -1.49776e+04 -1.23366e+05 3.12020e+04 -9.21643e+04 Temperature Pressure (bar) Constr. rmsd 3.05596e+02 -3.17100e+01 2.09067e-04 DD step 23114999 load imb.: force 4.0% Step Time Lambda 23115000 462300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78840e+03 1.21246e+04 2.02819e+01 6.95418e+01 -8.91281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45588e+04 -1.50483e+04 -1.23732e+05 3.11549e+04 -9.25774e+04 Temperature Pressure (bar) Constr. rmsd 3.05134e+02 -6.53230e+01 2.09813e-04 DD step 23119999 load imb.: force 2.5% Step Time Lambda 23120000 462400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96441e+03 1.21898e+04 2.81096e+01 7.77811e+01 -8.90253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44692e+04 -1.50423e+04 -1.23277e+05 3.05000e+04 -9.27769e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 1.59373e+02 1.96369e-04 DD step 23124999 load imb.: force 3.6% Step Time Lambda 23125000 462500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94808e+03 1.18646e+04 1.44047e+01 4.70005e+01 -8.91925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41953e+04 -1.50091e+04 -1.23523e+05 3.10932e+04 -9.24296e+04 Temperature Pressure (bar) Constr. rmsd 3.04530e+02 8.39149e+01 1.94410e-04 DD step 23129999 load imb.: force 3.8% Step Time Lambda 23130000 462600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07136e+03 1.19517e+04 9.38284e+00 3.63898e+01 -8.89927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40368e+04 -1.52130e+04 -1.23174e+05 3.08139e+04 -9.23598e+04 Temperature Pressure (bar) Constr. rmsd 3.01795e+02 2.20896e+01 1.95294e-04 DD step 23134999 load imb.: force 3.5% Step Time Lambda 23135000 462700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00758e+03 1.17092e+04 1.57185e+01 5.28935e+01 -8.99766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35999e+04 -1.49035e+04 -1.23695e+05 3.03952e+04 -9.32993e+04 Temperature Pressure (bar) Constr. rmsd 2.97694e+02 -1.51918e+01 1.95707e-04 DD step 23139999 load imb.: force 3.3% Step Time Lambda 23140000 462800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98215e+03 1.18412e+04 2.30499e+01 6.19123e+01 -8.90628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39895e+04 -1.51619e+04 -1.23306e+05 3.03188e+04 -9.29871e+04 Temperature Pressure (bar) Constr. rmsd 2.96946e+02 -8.92817e+01 1.92918e-04 DD step 23144999 load imb.: force 1.7% Step Time Lambda 23145000 462900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15647e+03 1.18369e+04 1.69542e+01 7.24919e+01 -8.93946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41168e+04 -1.51488e+04 -1.23577e+05 3.11399e+04 -9.24374e+04 Temperature Pressure (bar) Constr. rmsd 3.04988e+02 -1.69112e+01 1.93819e-04 DD step 23149999 load imb.: force 2.3% Step Time Lambda 23150000 463000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01718e+03 1.16944e+04 2.23158e+01 8.03593e+01 -8.91869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31430e+04 -1.48299e+04 -1.22346e+05 3.08249e+04 -9.15206e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 2.45724e+01 1.90867e-04 DD step 23154999 load imb.: force 4.8% Step Time Lambda 23155000 463100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03466e+03 1.18826e+04 1.95266e+01 8.78182e+01 -8.90032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37927e+04 -1.50766e+04 -1.22848e+05 3.08440e+04 -9.20040e+04 Temperature Pressure (bar) Constr. rmsd 3.02089e+02 2.95867e+01 1.92428e-04 DD step 23159999 load imb.: force 4.0% Step Time Lambda 23160000 463200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12801e+03 1.19294e+04 2.12437e+01 3.66929e+01 -8.90429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39072e+04 -1.50583e+04 -1.22893e+05 3.10193e+04 -9.18736e+04 Temperature Pressure (bar) Constr. rmsd 3.03807e+02 5.63711e+01 2.01203e-04 DD step 23164999 load imb.: force 4.7% Step Time Lambda 23165000 463300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12275e+03 1.19116e+04 9.17981e+00 7.11617e+01 -8.92350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35447e+04 -1.50238e+04 -1.22689e+05 3.07500e+04 -9.19387e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 2.27855e+01 1.92783e-04 DD step 23169999 load imb.: force 2.8% Step Time Lambda 23170000 463400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15330e+03 1.19107e+04 1.06831e+01 5.13206e+01 -8.89882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35606e+04 -1.50367e+04 -1.22460e+05 3.09321e+04 -9.15275e+04 Temperature Pressure (bar) Constr. rmsd 3.02953e+02 6.91340e+01 1.91027e-04 Writing checkpoint, step 23173290 at Sat Mar 7 22:04:23 2015 DD step 23174999 load imb.: force 3.1% Step Time Lambda 23175000 463500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81539e+03 1.19272e+04 1.71301e+01 8.94925e+01 -8.90956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39964e+04 -1.49413e+04 -1.23184e+05 3.02194e+04 -9.29647e+04 Temperature Pressure (bar) Constr. rmsd 2.95972e+02 1.30276e+01 1.83230e-04 DD step 23179999 load imb.: force 3.1% Step Time Lambda 23180000 463600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01016e+03 1.21468e+04 2.22374e+01 3.65018e+01 -8.95678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41378e+04 -1.50841e+04 -1.23574e+05 3.08401e+04 -9.27338e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 8.09041e+00 2.02878e-04 DD step 23184999 load imb.: force 2.8% Step Time Lambda 23185000 463700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96873e+03 1.18977e+04 2.07413e+01 4.79177e+01 -8.87610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36541e+04 -1.49841e+04 -1.22464e+05 3.06260e+04 -9.18381e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 3.71097e+01 2.06699e-04 DD step 23189999 load imb.: force 2.2% Step Time Lambda 23190000 463800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99573e+03 1.19936e+04 8.52905e+00 6.25775e+01 -8.96672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36766e+04 -1.49826e+04 -1.23266e+05 3.09931e+04 -9.22728e+04 Temperature Pressure (bar) Constr. rmsd 3.03550e+02 -4.80357e+01 2.01240e-04 DD step 23194999 load imb.: force 3.3% Step Time Lambda 23195000 463900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09427e+03 1.18995e+04 2.21167e+01 3.32598e+01 -8.96705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40866e+04 -1.51196e+04 -1.23827e+05 3.07454e+04 -9.30821e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 -1.02498e+01 1.97635e-04 DD step 23199999 load imb.: force 2.6% Step Time Lambda 23200000 464000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22210e+03 1.16962e+04 1.54160e+01 4.21777e+01 -8.88979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39749e+04 -1.51641e+04 -1.23061e+05 3.08602e+04 -9.22007e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 7.83522e+01 1.92418e-04 DD step 23204999 load imb.: force 2.2% Step Time Lambda 23205000 464100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08348e+03 1.18941e+04 2.34465e+01 6.05830e+01 -8.88424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37791e+04 -1.51294e+04 -1.22689e+05 3.04614e+04 -9.22279e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 -1.14276e+02 1.94889e-04 DD step 23209999 load imb.: force 4.4% Step Time Lambda 23210000 464200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00209e+03 1.18054e+04 1.42538e+01 7.04607e+01 -8.91011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39717e+04 -1.49947e+04 -1.23175e+05 3.04749e+04 -9.27004e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 -7.57908e+01 1.83156e-04 DD step 23214999 load imb.: force 1.5% Step Time Lambda 23215000 464300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88033e+03 1.19488e+04 9.10284e+00 5.60942e+01 -8.92367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41205e+04 -1.49589e+04 -1.23422e+05 3.08692e+04 -9.25525e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 9.55538e+01 1.86265e-04 DD step 23219999 load imb.: force 3.2% Step Time Lambda 23220000 464400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94051e+03 1.19177e+04 1.90628e+01 7.86097e+01 -8.96552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37444e+04 -1.50242e+04 -1.23468e+05 3.08625e+04 -9.26055e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -8.13166e+01 1.95119e-04 DD step 23224999 load imb.: force 3.8% Step Time Lambda 23225000 464500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96502e+03 1.17501e+04 1.66471e+01 6.57568e+01 -8.89998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36384e+04 -1.49227e+04 -1.22763e+05 3.06546e+04 -9.21087e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 -6.63806e+01 1.93391e-04 DD step 23229999 load imb.: force 2.7% Step Time Lambda 23230000 464600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10476e+03 1.18582e+04 1.46179e+01 6.82104e+01 -8.87530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42271e+04 -1.50188e+04 -1.22953e+05 3.08020e+04 -9.21512e+04 Temperature Pressure (bar) Constr. rmsd 3.01678e+02 1.51138e+02 1.96860e-04 DD step 23234999 load imb.: force 3.7% Step Time Lambda 23235000 464700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95943e+03 1.18898e+04 2.65000e+01 6.56349e+01 -8.96001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43182e+04 -1.50539e+04 -1.24031e+05 3.06735e+04 -9.33574e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 -1.11670e+01 1.92664e-04 DD step 23239999 load imb.: force 1.9% Step Time Lambda 23240000 464800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15636e+03 1.18535e+04 1.50421e+01 4.15415e+01 -8.89014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38947e+04 -1.50858e+04 -1.22815e+05 3.04597e+04 -9.23557e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 1.10162e+02 1.96270e-04 DD step 23244999 load imb.: force 2.0% Step Time Lambda 23245000 464900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99984e+03 1.19627e+04 1.50049e+01 7.32084e+01 -8.87154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42767e+04 -1.50671e+04 -1.23008e+05 3.05196e+04 -9.24889e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 3.41957e+01 1.95952e-04 DD step 23249999 load imb.: force 2.0% Step Time Lambda 23250000 465000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05484e+03 1.18647e+04 1.67696e+01 4.22892e+01 -8.95005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34651e+04 -1.49687e+04 -1.22956e+05 3.00785e+04 -9.28772e+04 Temperature Pressure (bar) Constr. rmsd 2.94592e+02 -4.64317e+01 1.92116e-04 DD step 23254999 load imb.: force 4.0% Step Time Lambda 23255000 465100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26562e+03 1.19443e+04 9.52031e+00 6.96047e+01 -8.91865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42378e+04 -1.51622e+04 -1.23297e+05 3.10858e+04 -9.22116e+04 Temperature Pressure (bar) Constr. rmsd 3.04457e+02 -3.88363e+01 2.01733e-04 DD step 23259999 load imb.: force 3.8% Step Time Lambda 23260000 465200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25262e+03 1.20033e+04 1.21731e+01 5.89888e+01 -8.99770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39729e+04 -1.51251e+04 -1.23748e+05 3.03822e+04 -9.33657e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 1.20803e+01 1.98255e-04 DD step 23264999 load imb.: force 2.9% Step Time Lambda 23265000 465300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04824e+03 1.19661e+04 2.95918e+01 5.01217e+01 -8.91369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42941e+04 -1.50101e+04 -1.23347e+05 3.04369e+04 -9.29102e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 -1.00197e+02 1.85333e-04 DD step 23269999 load imb.: force 2.6% Step Time Lambda 23270000 465400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06965e+03 1.19411e+04 1.53033e+01 6.52361e+01 -8.92471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39813e+04 -1.51348e+04 -1.23272e+05 3.07337e+04 -9.25382e+04 Temperature Pressure (bar) Constr. rmsd 3.01010e+02 -3.00010e+01 1.94498e-04 DD step 23274999 load imb.: force 3.8% Step Time Lambda 23275000 465500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18758e+03 1.18855e+04 1.43389e+01 7.15348e+01 -8.91614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39680e+04 -1.50247e+04 -1.22995e+05 3.06137e+04 -9.23813e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 2.23455e+01 1.92173e-04 DD step 23279999 load imb.: force 3.6% Step Time Lambda 23280000 465600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12651e+03 1.19579e+04 1.79816e+01 7.39045e+01 -8.96950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43231e+04 -1.50851e+04 -1.23927e+05 3.03238e+04 -9.36032e+04 Temperature Pressure (bar) Constr. rmsd 2.96995e+02 2.13066e+01 1.94068e-04 DD step 23284999 load imb.: force 1.7% Step Time Lambda 23285000 465700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02269e+03 1.19803e+04 1.03386e+01 7.63652e+01 -8.91753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39111e+04 -1.49316e+04 -1.22928e+05 3.09040e+04 -9.20243e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 3.72860e+01 1.88545e-04 DD step 23289999 load imb.: force 2.1% Step Time Lambda 23290000 465800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08119e+03 1.18915e+04 1.16252e+01 4.87309e+01 -8.90218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37449e+04 -1.50881e+04 -1.22822e+05 3.07307e+04 -9.20910e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -3.80674e+01 1.93109e-04 DD step 23294999 load imb.: force 4.0% Step Time Lambda 23295000 465900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02190e+03 1.18968e+04 2.60294e+01 6.63779e+01 -8.94492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39814e+04 -1.50162e+04 -1.23436e+05 3.05165e+04 -9.29191e+04 Temperature Pressure (bar) Constr. rmsd 2.98882e+02 2.13798e+01 1.92258e-04 DD step 23299999 load imb.: force 3.1% Step Time Lambda 23300000 466000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95088e+03 1.17663e+04 1.15266e+01 4.48335e+01 -8.98467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38086e+04 -1.49287e+04 -1.23810e+05 3.07166e+04 -9.30938e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 -4.04235e+01 1.87492e-04 DD step 23304999 load imb.: force 4.7% Step Time Lambda 23305000 466100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92400e+03 1.20225e+04 1.54012e+01 5.95983e+01 -8.93549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40875e+04 -1.50105e+04 -1.23431e+05 3.06568e+04 -9.27747e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 1.30848e+00 2.04006e-04 DD step 23309999 load imb.: force 2.3% Step Time Lambda 23310000 466200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02836e+03 1.18124e+04 2.57884e+01 7.00959e+01 -8.91539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44010e+04 -1.50892e+04 -1.23707e+05 3.05005e+04 -9.32070e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 6.41925e+01 2.01601e-04 DD step 23314999 load imb.: force 2.6% Step Time Lambda 23315000 466300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13523e+03 1.21251e+04 2.32496e+01 4.92065e+01 -8.93516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41470e+04 -1.51036e+04 -1.23269e+05 3.10272e+04 -9.22422e+04 Temperature Pressure (bar) Constr. rmsd 3.03884e+02 2.33254e+01 2.04375e-04 DD step 23319999 load imb.: force 2.1% Step Time Lambda 23320000 466400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97871e+03 1.17770e+04 1.49523e+01 6.49727e+01 -8.96555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31898e+04 -1.49142e+04 -1.22924e+05 3.02593e+04 -9.26645e+04 Temperature Pressure (bar) Constr. rmsd 2.96363e+02 1.65619e+01 2.08383e-04 DD step 23324999 load imb.: force 1.7% Step Time Lambda 23325000 466500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87361e+03 1.19277e+04 1.48043e+01 4.91788e+01 -8.90044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40166e+04 -1.50898e+04 -1.23246e+05 3.06150e+04 -9.26305e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -1.31579e+01 2.04969e-04 DD step 23329999 load imb.: force 4.2% Step Time Lambda 23330000 466600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96820e+03 1.18178e+04 1.51327e+01 7.24439e+01 -8.91154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37807e+04 -1.50471e+04 -1.23070e+05 3.07394e+04 -9.23302e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 -3.54491e+01 1.89076e-04 DD step 23334999 load imb.: force 4.2% Step Time Lambda 23335000 466700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15040e+03 1.19983e+04 1.72551e+01 7.31317e+01 -8.86857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40881e+04 -1.51005e+04 -1.22635e+05 3.06444e+04 -9.19909e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 9.53600e+01 1.95674e-04 DD step 23339999 load imb.: force 4.7% Step Time Lambda 23340000 466800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97164e+03 1.20526e+04 2.41777e+01 5.73201e+01 -8.94173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45716e+04 -1.51542e+04 -1.24037e+05 3.07523e+04 -9.32851e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 4.35013e+00 1.92315e-04 DD step 23344999 load imb.: force 1.5% Step Time Lambda 23345000 466900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89527e+03 1.18331e+04 1.12603e+01 5.95005e+01 -8.91877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32973e+04 -1.49393e+04 -1.22625e+05 3.09795e+04 -9.16458e+04 Temperature Pressure (bar) Constr. rmsd 3.03416e+02 4.28935e+01 1.92636e-04 DD step 23349999 load imb.: force 1.7% Step Time Lambda 23350000 467000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07604e+03 1.20086e+04 2.20958e+01 6.36228e+01 -8.90659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43860e+04 -1.51916e+04 -1.23473e+05 3.00148e+04 -9.34582e+04 Temperature Pressure (bar) Constr. rmsd 2.93969e+02 1.94254e+01 1.96447e-04 DD step 23354999 load imb.: force 3.7% Step Time Lambda 23355000 467100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11636e+03 1.16961e+04 2.57865e+01 5.63300e+01 -8.92175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38742e+04 -1.50848e+04 -1.23282e+05 3.05927e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 3.99674e+01 1.88518e-04 DD step 23359999 load imb.: force 3.5% Step Time Lambda 23360000 467200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07097e+03 1.19114e+04 1.71501e+01 4.33644e+01 -8.93777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44459e+04 -1.50388e+04 -1.23820e+05 3.02321e+04 -9.35874e+04 Temperature Pressure (bar) Constr. rmsd 2.96097e+02 5.74548e+01 1.90956e-04 DD step 23364999 load imb.: force 3.0% Step Time Lambda 23365000 467300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99625e+03 1.18749e+04 2.23647e+01 6.20295e+01 -8.94585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37386e+04 -1.49583e+04 -1.23200e+05 3.04184e+04 -9.27815e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 -9.37890e+00 1.99189e-04 DD step 23369999 load imb.: force 1.5% Step Time Lambda 23370000 467400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10284e+03 1.20394e+04 1.47351e+01 5.15418e+01 -8.94145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.51849e+04 -1.23939e+05 3.02498e+04 -9.36888e+04 Temperature Pressure (bar) Constr. rmsd 2.96270e+02 -4.82968e+01 1.88397e-04 Writing checkpoint, step 23372835 at Sat Mar 7 22:19:23 2015 DD step 23374999 load imb.: force 3.0% Step Time Lambda 23375000 467500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91750e+03 1.20314e+04 2.76884e+01 7.99333e+01 -8.94748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37020e+04 -1.50567e+04 -1.23177e+05 3.05182e+04 -9.26588e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 5.47281e+01 1.93101e-04 DD step 23379999 load imb.: force 3.5% Step Time Lambda 23380000 467600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91947e+03 1.18277e+04 1.87023e+01 6.90484e+01 -8.91908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44170e+04 -1.49955e+04 -1.23768e+05 3.06434e+04 -9.31249e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 4.08100e+01 2.08733e-04 DD step 23384999 load imb.: force 1.6% Step Time Lambda 23385000 467700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91924e+03 1.19047e+04 1.78986e+01 4.15641e+01 -8.93877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39572e+04 -1.50483e+04 -1.23510e+05 3.04595e+04 -9.30503e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 3.52152e+01 1.95756e-04 DD step 23389999 load imb.: force 2.3% Step Time Lambda 23390000 467800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92971e+03 1.18111e+04 1.77757e+01 5.59375e+01 -8.90860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35788e+04 -1.48399e+04 -1.22690e+05 3.09285e+04 -9.17616e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 -6.73227e+01 1.92227e-04 DD step 23394999 load imb.: force 2.6% Step Time Lambda 23395000 467900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14316e+03 1.20519e+04 2.25782e+01 5.44739e+01 -8.94524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45573e+04 -1.51250e+04 -1.23863e+05 3.02804e+04 -9.35822e+04 Temperature Pressure (bar) Constr. rmsd 2.96569e+02 -5.10573e+00 1.91550e-04 DD step 23399999 load imb.: force 3.3% Step Time Lambda 23400000 468000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82195e+03 1.19293e+04 1.03466e+01 4.84798e+01 -8.94687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43562e+04 -1.49835e+04 -1.23998e+05 3.08961e+04 -9.31022e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 -1.51883e+01 1.96903e-04 DD step 23404999 load imb.: force 1.6% Step Time Lambda 23405000 468100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08504e+03 1.16770e+04 1.02269e+01 4.30498e+01 -8.95617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42986e+04 -1.49948e+04 -1.24040e+05 3.09426e+04 -9.30972e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 3.12598e+01 1.97305e-04 DD step 23409999 load imb.: force 3.9% Step Time Lambda 23410000 468200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11667e+03 1.19844e+04 1.33933e+01 5.24745e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39938e+04 -1.50509e+04 -1.23029e+05 3.09707e+04 -9.20586e+04 Temperature Pressure (bar) Constr. rmsd 3.03330e+02 -4.96475e+01 2.10814e-04 DD step 23414999 load imb.: force 1.5% Step Time Lambda 23415000 468300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01253e+03 1.19024e+04 2.98678e+01 5.84738e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38016e+04 -1.49015e+04 -1.23045e+05 3.05597e+04 -9.24851e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 6.35969e+01 1.98273e-04 DD step 23419999 load imb.: force 2.2% Step Time Lambda 23420000 468400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87155e+03 1.17388e+04 1.16378e+01 4.01341e+01 -8.95440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39172e+04 -1.48679e+04 -1.23667e+05 3.06621e+04 -9.30051e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -1.26052e+02 2.01008e-04 DD step 23424999 load imb.: force 2.7% Step Time Lambda 23425000 468500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22011e+03 1.17739e+04 2.24348e+01 8.29464e+01 -8.91682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31337e+04 -1.49790e+04 -1.22181e+05 3.05187e+04 -9.16627e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 -4.84156e+00 2.04211e-04 DD step 23429999 load imb.: force 2.5% Step Time Lambda 23430000 468600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16231e+03 1.18890e+04 2.09104e+01 4.09607e+01 -8.93874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40112e+04 -1.50358e+04 -1.23321e+05 3.10314e+04 -9.22899e+04 Temperature Pressure (bar) Constr. rmsd 3.03924e+02 -3.45472e+01 2.08127e-04 DD step 23434999 load imb.: force 3.9% Step Time Lambda 23435000 468700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03943e+03 1.19592e+04 1.85965e+01 5.26690e+01 -8.91026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36582e+04 -1.49143e+04 -1.22605e+05 3.08993e+04 -9.17060e+04 Temperature Pressure (bar) Constr. rmsd 3.02631e+02 5.28171e+01 2.02365e-04 DD step 23439999 load imb.: force 2.1% Step Time Lambda 23440000 468800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01500e+03 1.19321e+04 1.77222e+01 6.07515e+01 -8.96019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36027e+04 -1.50171e+04 -1.23196e+05 3.14094e+04 -9.17868e+04 Temperature Pressure (bar) Constr. rmsd 3.07627e+02 -4.18721e+01 2.01353e-04 DD step 23444999 load imb.: force 2.2% Step Time Lambda 23445000 468900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35887e+03 1.19610e+04 1.36890e+01 7.66918e+01 -8.84093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41995e+04 -1.51168e+04 -1.22315e+05 3.05734e+04 -9.17420e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 7.32619e+01 2.03797e-04 DD step 23449999 load imb.: force 3.5% Step Time Lambda 23450000 469000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27698e+03 1.16850e+04 2.41539e+01 5.95249e+01 -8.93942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38338e+04 -1.48751e+04 -1.23057e+05 3.09450e+04 -9.21124e+04 Temperature Pressure (bar) Constr. rmsd 3.03079e+02 -9.69407e+00 1.98017e-04 DD step 23454999 load imb.: force 3.3% Step Time Lambda 23455000 469100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01338e+03 1.20213e+04 1.66235e+01 4.43532e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43123e+04 -1.51192e+04 -1.23743e+05 3.07848e+04 -9.29580e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 1.18010e+02 2.12910e-04 DD step 23459999 load imb.: force 2.7% Step Time Lambda 23460000 469200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15049e+03 1.19046e+04 1.55403e+01 8.66060e+01 -8.93410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40340e+04 -1.51351e+04 -1.23353e+05 3.06809e+04 -9.26721e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -4.40708e+01 2.11037e-04 DD step 23464999 load imb.: force 2.3% Step Time Lambda 23465000 469300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04409e+03 1.18683e+04 2.18178e+01 5.28133e+01 -9.02653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40490e+04 -1.51896e+04 -1.24517e+05 3.05727e+04 -9.39443e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 -4.51076e+01 2.00401e-04 DD step 23469999 load imb.: force 2.5% Step Time Lambda 23470000 469400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98103e+03 1.15766e+04 1.48208e+01 5.09271e+01 -8.95075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36821e+04 -1.47993e+04 -1.23366e+05 3.09302e+04 -9.24354e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 9.04928e+01 1.85010e-04 DD step 23474999 load imb.: force 3.3% Step Time Lambda 23475000 469500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06629e+03 1.21550e+04 1.10984e+01 7.47993e+01 -8.89739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40561e+04 -1.51556e+04 -1.22878e+05 3.04653e+04 -9.24131e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 1.24014e+02 2.09554e-04 DD step 23479999 load imb.: force 2.3% Step Time Lambda 23480000 469600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06594e+03 1.19383e+04 1.77834e+01 4.88815e+01 -8.89977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39906e+04 -1.50212e+04 -1.22939e+05 3.07784e+04 -9.21601e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 -1.63340e+02 1.90884e-04 DD step 23484999 load imb.: force 1.6% Step Time Lambda 23485000 469700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14993e+03 1.20426e+04 7.17970e+00 4.94140e+01 -8.92545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39197e+04 -1.51199e+04 -1.23045e+05 3.09407e+04 -9.21042e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 9.00177e+00 2.08140e-04 DD step 23489999 load imb.: force 0.9% Step Time Lambda 23490000 469800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97319e+03 1.18332e+04 1.20313e+01 5.70229e+01 -8.92746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39134e+04 -1.49038e+04 -1.23216e+05 3.08886e+04 -9.23278e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 -4.38838e+01 2.07002e-04 DD step 23494999 load imb.: force 2.2% Step Time Lambda 23495000 469900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19027e+03 1.19659e+04 1.94515e+01 7.72021e+01 -8.92907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44096e+04 -1.51107e+04 -1.23558e+05 3.04209e+04 -9.31373e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 5.70488e+01 2.04975e-04 DD step 23499999 load imb.: force 3.9% Step Time Lambda 23500000 470000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20154e+03 1.19978e+04 8.46890e+00 6.13013e+01 -8.92835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43191e+04 -1.51694e+04 -1.23503e+05 3.02444e+04 -9.32585e+04 Temperature Pressure (bar) Constr. rmsd 2.96217e+02 2.16388e+01 1.98784e-04 DD step 23504999 load imb.: force 2.9% Step Time Lambda 23505000 470100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07569e+03 1.21847e+04 1.92088e+01 4.33029e+01 -8.93308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44708e+04 -1.51811e+04 -1.23660e+05 3.08918e+04 -9.27680e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 -1.37881e+01 1.95243e-04 DD step 23509999 load imb.: force 3.2% Step Time Lambda 23510000 470200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94881e+03 1.18922e+04 1.70560e+01 5.87839e+01 -8.95354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41392e+04 -1.50651e+04 -1.23823e+05 3.04187e+04 -9.34041e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 -7.28644e+01 1.90137e-04 DD step 23514999 load imb.: force 3.1% Step Time Lambda 23515000 470300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12630e+03 1.22014e+04 2.08457e+01 5.20369e+01 -8.95027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43289e+04 -1.51368e+04 -1.23568e+05 3.05095e+04 -9.30583e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 -7.01131e+01 2.00860e-04 DD step 23519999 load imb.: force 3.1% Step Time Lambda 23520000 470400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94846e+03 1.19028e+04 1.51444e+01 1.01309e+02 -8.90460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35022e+04 -1.50411e+04 -1.22622e+05 3.09421e+04 -9.16795e+04 Temperature Pressure (bar) Constr. rmsd 3.03051e+02 -5.97241e+01 1.87046e-04 DD step 23524999 load imb.: force 2.0% Step Time Lambda 23525000 470500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15332e+03 1.19111e+04 1.87467e+01 6.68132e+01 -8.92682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34931e+04 -1.49313e+04 -1.22543e+05 3.06119e+04 -9.19308e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -7.57029e+01 1.85380e-04 DD step 23529999 load imb.: force 4.6% Step Time Lambda 23530000 470600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98700e+03 1.17873e+04 1.15826e+01 4.71980e+01 -8.86821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35750e+04 -1.49593e+04 -1.22383e+05 3.05642e+04 -9.18192e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 -3.82877e+01 2.04622e-04 DD step 23534999 load imb.: force 3.9% Step Time Lambda 23535000 470700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11079e+03 1.18688e+04 2.11341e+01 7.03554e+01 -8.91432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40176e+04 -1.49776e+04 -1.23067e+05 3.00280e+04 -9.30394e+04 Temperature Pressure (bar) Constr. rmsd 2.94097e+02 -3.85839e+01 1.93518e-04 DD step 23539999 load imb.: force 3.7% Step Time Lambda 23540000 470800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16154e+03 1.18883e+04 1.34599e+01 3.99993e+01 -8.87384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40909e+04 -1.50824e+04 -1.22808e+05 3.08681e+04 -9.19403e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 1.27963e+01 1.97919e-04 DD step 23544999 load imb.: force 5.4% Step Time Lambda 23545000 470900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92972e+03 1.19220e+04 2.15039e+01 3.98985e+01 -8.91770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31767e+04 -1.50452e+04 -1.22486e+05 3.08628e+04 -9.16230e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 -3.44798e+01 2.01583e-04 DD step 23549999 load imb.: force 4.8% Step Time Lambda 23550000 471000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01585e+03 1.20811e+04 1.20000e+01 5.44136e+01 -8.93783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40704e+04 -1.50446e+04 -1.23330e+05 3.02907e+04 -9.30392e+04 Temperature Pressure (bar) Constr. rmsd 2.96671e+02 8.15121e+01 1.96838e-04 DD step 23554999 load imb.: force 3.9% Step Time Lambda 23555000 471100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02111e+03 1.19319e+04 2.24285e+01 5.42996e+01 -8.92452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40519e+04 -1.50067e+04 -1.23274e+05 3.04958e+04 -9.27782e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 3.16154e+01 2.01413e-04 DD step 23559999 load imb.: force 2.9% Step Time Lambda 23560000 471200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03495e+03 1.20799e+04 1.96084e+01 5.52570e+01 -8.87716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43086e+04 -1.51706e+04 -1.23061e+05 3.09942e+04 -9.20668e+04 Temperature Pressure (bar) Constr. rmsd 3.03561e+02 1.06675e+02 2.04626e-04 DD step 23564999 load imb.: force 3.8% Step Time Lambda 23565000 471300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06520e+03 1.18047e+04 9.70049e+00 4.65546e+01 -8.93753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37835e+04 -1.49966e+04 -1.23229e+05 3.03488e+04 -9.28806e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 1.22521e+01 2.00134e-04 DD step 23569999 load imb.: force 2.5% Step Time Lambda 23570000 471400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11993e+03 1.17031e+04 2.25145e+01 7.05573e+01 -8.98077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34889e+04 -1.48861e+04 -1.23267e+05 3.10806e+04 -9.21860e+04 Temperature Pressure (bar) Constr. rmsd 3.04406e+02 -6.91064e+01 1.99798e-04 Writing checkpoint, step 23572225 at Sat Mar 7 22:34:23 2015 DD step 23574999 load imb.: force 2.3% Step Time Lambda 23575000 471500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96775e+03 1.20171e+04 1.77515e+01 5.40152e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33475e+04 -1.50252e+04 -1.22466e+05 3.07755e+04 -9.16902e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 5.12495e+00 2.00650e-04 DD step 23579999 load imb.: force 1.4% Step Time Lambda 23580000 471600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13782e+03 1.19680e+04 1.12870e+01 4.05677e+01 -8.91925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44017e+04 -1.50623e+04 -1.23499e+05 3.06851e+04 -9.28138e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -3.12425e+01 1.95184e-04 DD step 23584999 load imb.: force 2.5% Step Time Lambda 23585000 471700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06901e+03 1.16310e+04 1.22226e+01 5.00887e+01 -8.90986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38970e+04 -1.49930e+04 -1.23226e+05 3.11601e+04 -9.20661e+04 Temperature Pressure (bar) Constr. rmsd 3.05185e+02 -2.29968e+01 2.08232e-04 DD step 23589999 load imb.: force 3.7% Step Time Lambda 23590000 471800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01720e+03 1.18865e+04 1.41008e+01 4.48389e+01 -8.89207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45824e+04 -1.50391e+04 -1.23580e+05 3.11595e+04 -9.24201e+04 Temperature Pressure (bar) Constr. rmsd 3.05179e+02 8.64005e+01 1.89234e-04 DD step 23594999 load imb.: force 3.4% Step Time Lambda 23595000 471900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02529e+03 1.19596e+04 9.20621e+00 6.66321e+01 -8.92784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33774e+04 -1.50990e+04 -1.22694e+05 3.08458e+04 -9.18483e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 2.54087e+01 1.94149e-04 DD step 23599999 load imb.: force 2.6% Step Time Lambda 23600000 472000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05123e+03 1.18804e+04 1.48719e+01 5.13157e+01 -8.94168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37970e+04 -1.49469e+04 -1.23163e+05 3.02943e+04 -9.28686e+04 Temperature Pressure (bar) Constr. rmsd 2.96706e+02 -6.13668e+01 1.90935e-04 DD step 23604999 load imb.: force 3.4% Step Time Lambda 23605000 472100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05162e+03 1.21411e+04 1.18671e+01 7.15250e+01 -8.97895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38402e+04 -1.51063e+04 -1.23460e+05 3.03088e+04 -9.31511e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 -2.81249e+01 2.01115e-04 DD step 23609999 load imb.: force 2.7% Step Time Lambda 23610000 472200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95845e+03 1.19510e+04 1.41559e+01 7.53555e+01 -8.98859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35214e+04 -1.48715e+04 -1.23280e+05 3.08126e+04 -9.24671e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 6.24321e+00 2.05032e-04 DD step 23614999 load imb.: force 2.0% Step Time Lambda 23615000 472300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11820e+03 1.19791e+04 1.92422e+01 4.12212e+01 -8.98471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36620e+04 -1.50061e+04 -1.23358e+05 3.07520e+04 -9.26055e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 2.22107e+01 1.99747e-04 DD step 23619999 load imb.: force 2.6% Step Time Lambda 23620000 472400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13208e+03 1.19075e+04 1.33849e+01 5.07505e+01 -8.93052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38837e+04 -1.50790e+04 -1.23164e+05 3.08605e+04 -9.23038e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 2.00966e-01 1.97691e-04 DD step 23624999 load imb.: force 1.1% Step Time Lambda 23625000 472500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02638e+03 1.19694e+04 8.05256e+00 3.71694e+01 -8.97018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42966e+04 -1.51024e+04 -1.24060e+05 3.08625e+04 -9.31974e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -7.00743e+01 1.99047e-04 DD step 23629999 load imb.: force 2.8% Step Time Lambda 23630000 472600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15888e+03 1.19600e+04 1.71561e+01 6.34191e+01 -8.94437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40883e+04 -1.50121e+04 -1.23345e+05 3.09448e+04 -9.23998e+04 Temperature Pressure (bar) Constr. rmsd 3.03077e+02 -1.94349e+01 1.94766e-04 DD step 23634999 load imb.: force 1.3% Step Time Lambda 23635000 472700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08065e+03 1.18874e+04 6.65776e+00 5.93918e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39257e+04 -1.50780e+04 -1.23377e+05 3.07292e+04 -9.26473e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 -8.32642e+01 1.97001e-04 DD step 23639999 load imb.: force 2.8% Step Time Lambda 23640000 472800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96019e+03 1.17688e+04 1.09978e+01 5.63647e+01 -8.94118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35069e+04 -1.48917e+04 -1.23014e+05 3.12197e+04 -9.17945e+04 Temperature Pressure (bar) Constr. rmsd 3.05769e+02 2.64872e+01 2.01161e-04 DD step 23644999 load imb.: force 2.1% Step Time Lambda 23645000 472900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00532e+03 1.19199e+04 3.57724e+01 6.02921e+01 -8.93250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38195e+04 -1.50366e+04 -1.23160e+05 3.07227e+04 -9.24371e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -3.76161e+00 2.03822e-04 DD step 23649999 load imb.: force 2.5% Step Time Lambda 23650000 473000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30228e+03 1.16624e+04 1.89004e+01 6.29667e+01 -8.96922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43254e+04 -1.50838e+04 -1.24055e+05 3.04426e+04 -9.36123e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 6.89512e+01 1.88904e-04 DD step 23654999 load imb.: force 2.2% Step Time Lambda 23655000 473100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09201e+03 1.18360e+04 1.22346e+01 6.58238e+01 -8.97435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41065e+04 -1.49092e+04 -1.23753e+05 3.08034e+04 -9.29497e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 4.22355e+01 2.01313e-04 DD step 23659999 load imb.: force 2.9% Step Time Lambda 23660000 473200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11784e+03 1.18562e+04 9.01458e+00 5.59734e+01 -8.84429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43122e+04 -1.51477e+04 -1.22864e+05 3.02923e+04 -9.25715e+04 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 -2.64221e+01 1.97049e-04 DD step 23664999 load imb.: force 3.2% Step Time Lambda 23665000 473300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03025e+03 1.18831e+04 1.67747e+01 5.03486e+01 -8.96232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37460e+04 -1.49561e+04 -1.23345e+05 3.04706e+04 -9.28742e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 -9.81664e+01 1.98651e-04 DD step 23669999 load imb.: force 3.7% Step Time Lambda 23670000 473400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87295e+03 1.18569e+04 1.73749e+01 6.41074e+01 -8.92002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41005e+04 -1.50418e+04 -1.23531e+05 3.04687e+04 -9.30624e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 -6.28375e+01 1.91737e-04 DD step 23674999 load imb.: force 1.3% Step Time Lambda 23675000 473500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92083e+03 1.18827e+04 4.71480e+00 6.22517e+01 -8.88011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40166e+04 -1.50002e+04 -1.22947e+05 3.04879e+04 -9.24595e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 4.02255e+01 1.85070e-04 DD step 23679999 load imb.: force 2.9% Step Time Lambda 23680000 473600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91291e+03 1.19434e+04 1.97927e+01 5.60845e+01 -8.93917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41965e+04 -1.51894e+04 -1.23845e+05 3.07210e+04 -9.31243e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 8.11395e+01 2.09811e-04 DD step 23684999 load imb.: force 3.3% Step Time Lambda 23685000 473700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04079e+03 1.20297e+04 1.29166e+01 3.97589e+01 -8.83957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42885e+04 -1.50829e+04 -1.22644e+05 3.07507e+04 -9.18933e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 -3.05952e+01 1.97011e-04 DD step 23689999 load imb.: force 2.8% Step Time Lambda 23690000 473800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06028e+03 1.15740e+04 2.18586e+01 5.43717e+01 -8.94927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37605e+04 -1.49127e+04 -1.23455e+05 3.06538e+04 -9.28016e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 2.62723e+01 1.98695e-04 DD step 23694999 load imb.: force 1.7% Step Time Lambda 23695000 473900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08774e+03 1.19312e+04 1.33341e+01 5.04723e+01 -8.93022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44726e+04 -1.49979e+04 -1.23690e+05 3.06028e+04 -9.30873e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 5.17434e+01 1.95953e-04 DD step 23699999 load imb.: force 3.6% Step Time Lambda 23700000 474000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90231e+03 1.17414e+04 3.08689e+01 5.23908e+01 -8.92507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38697e+04 -1.50544e+04 -1.23448e+05 3.02794e+04 -9.31685e+04 Temperature Pressure (bar) Constr. rmsd 2.96560e+02 8.50374e+01 1.92312e-04 DD step 23704999 load imb.: force 3.5% Step Time Lambda 23705000 474100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97706e+03 1.17405e+04 9.78263e+00 4.25704e+01 -8.89029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36084e+04 -1.48203e+04 -1.22562e+05 3.06334e+04 -9.19284e+04 Temperature Pressure (bar) Constr. rmsd 3.00027e+02 2.38725e+01 1.99441e-04 DD step 23709999 load imb.: force 3.2% Step Time Lambda 23710000 474200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28656e+03 1.21339e+04 1.10259e+01 6.23722e+01 -8.91493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45345e+04 -1.51536e+04 -1.23343e+05 3.04006e+04 -9.29428e+04 Temperature Pressure (bar) Constr. rmsd 2.97747e+02 -4.61581e+00 1.84663e-04 DD step 23714999 load imb.: force 3.7% Step Time Lambda 23715000 474300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01789e+03 1.19423e+04 2.00566e+01 6.45827e+01 -8.95565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38377e+04 -1.50025e+04 -1.23352e+05 3.06116e+04 -9.27403e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 -4.48596e+00 2.00719e-04 DD step 23719999 load imb.: force 2.3% Step Time Lambda 23720000 474400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07157e+03 1.17713e+04 1.57447e+01 6.10202e+01 -8.95355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35046e+04 -1.49727e+04 -1.23093e+05 3.06041e+04 -9.24891e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 -6.49618e+01 1.93000e-04 DD step 23724999 load imb.: force 4.0% Step Time Lambda 23725000 474500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15607e+03 1.17684e+04 2.68643e+01 5.91430e+01 -8.89704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36475e+04 -1.51448e+04 -1.22752e+05 3.04957e+04 -9.22566e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 5.54472e+01 2.07666e-04 DD step 23729999 load imb.: force 2.5% Step Time Lambda 23730000 474600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95357e+03 1.20115e+04 1.02669e+01 5.68136e+01 -8.94879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42114e+04 -1.50384e+04 -1.23706e+05 3.02648e+04 -9.34408e+04 Temperature Pressure (bar) Constr. rmsd 2.96416e+02 1.46827e+01 1.90971e-04 DD step 23734999 load imb.: force 1.5% Step Time Lambda 23735000 474700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26491e+03 1.17859e+04 1.75784e+01 5.27674e+01 -8.91007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41420e+04 -1.51965e+04 -1.23318e+05 3.09257e+04 -9.23924e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 -6.81468e+01 1.89364e-04 DD step 23739999 load imb.: force 2.5% Step Time Lambda 23740000 474800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12267e+03 1.19621e+04 1.20262e+01 5.44964e+01 -8.95271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37385e+04 -1.50317e+04 -1.23146e+05 3.02557e+04 -9.28903e+04 Temperature Pressure (bar) Constr. rmsd 2.96328e+02 -2.94163e+01 1.94039e-04 DD step 23744999 load imb.: force 2.0% Step Time Lambda 23745000 474900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33015e+03 1.18831e+04 1.22467e+01 5.55034e+01 -8.99250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39895e+04 -1.51831e+04 -1.23817e+05 3.08023e+04 -9.30143e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 1.15735e+02 2.02325e-04 DD step 23749999 load imb.: force 3.4% Step Time Lambda 23750000 475000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12648e+03 1.17937e+04 1.41664e+01 7.04266e+01 -8.90936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41827e+04 -1.50897e+04 -1.23361e+05 3.04855e+04 -9.28757e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 3.11688e+01 2.05450e-04 DD step 23754999 load imb.: force 3.1% Step Time Lambda 23755000 475100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15026e+03 1.19115e+04 2.67025e+01 5.99962e+01 -8.92065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39412e+04 -1.51043e+04 -1.23104e+05 3.08754e+04 -9.22281e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 -3.03483e+01 2.06976e-04 DD step 23759999 load imb.: force 2.4% Step Time Lambda 23760000 475200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15809e+03 1.19887e+04 1.86457e+01 8.06552e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43508e+04 -1.51953e+04 -1.23689e+05 3.01065e+04 -9.35825e+04 Temperature Pressure (bar) Constr. rmsd 2.94866e+02 -2.37904e+01 1.98299e-04 DD step 23764999 load imb.: force 3.4% Step Time Lambda 23765000 475300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05753e+03 1.18758e+04 1.36661e+01 5.06467e+01 -8.86157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38810e+04 -1.50364e+04 -1.22535e+05 3.08084e+04 -9.17271e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 9.81949e+00 2.10243e-04 DD step 23769999 load imb.: force 1.8% Step Time Lambda 23770000 475400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07812e+03 1.17801e+04 2.42387e+01 4.96963e+01 -8.95433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.50730e+04 -1.23903e+05 3.08931e+04 -9.30102e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 1.42776e+02 1.98317e-04 Writing checkpoint, step 23771265 at Sat Mar 7 22:49:23 2015 DD step 23774999 load imb.: force 3.1% Step Time Lambda 23775000 475500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01546e+03 1.21400e+04 1.24241e+01 5.05139e+01 -8.92009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46175e+04 -1.51440e+04 -1.23744e+05 3.08880e+04 -9.28560e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 -3.51633e+01 1.92885e-04 DD step 23779999 load imb.: force 4.4% Step Time Lambda 23780000 475600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00060e+03 1.19964e+04 1.48133e+01 6.64141e+01 -8.97229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36111e+04 -1.49862e+04 -1.23242e+05 3.09290e+04 -9.23129e+04 Temperature Pressure (bar) Constr. rmsd 3.02922e+02 -7.21003e+01 2.07130e-04 DD step 23784999 load imb.: force 2.1% Step Time Lambda 23785000 475700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06691e+03 1.19412e+04 1.52548e+01 7.68080e+01 -8.95265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37123e+04 -1.49595e+04 -1.23098e+05 3.07616e+04 -9.23366e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 7.70887e+01 1.87598e-04 DD step 23789999 load imb.: force 2.5% Step Time Lambda 23790000 475800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99707e+03 1.19587e+04 8.07291e+00 4.77253e+01 -8.94412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41634e+04 -1.49528e+04 -1.23546e+05 3.07022e+04 -9.28437e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 -4.03769e+01 1.90615e-04 DD step 23794999 load imb.: force 2.2% Step Time Lambda 23795000 475900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00063e+03 1.18170e+04 2.85958e+01 4.41282e+01 -8.97036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33707e+04 -1.49762e+04 -1.23160e+05 3.10013e+04 -9.21588e+04 Temperature Pressure (bar) Constr. rmsd 3.03631e+02 6.31091e+01 2.11023e-04 DD step 23799999 load imb.: force 3.2% Step Time Lambda 23800000 476000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23454e+03 1.19785e+04 1.44575e+01 4.68818e+01 -8.95312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41771e+04 -1.50761e+04 -1.23510e+05 3.05554e+04 -9.29546e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 -4.12674e-01 1.99076e-04 DD step 23804999 load imb.: force 1.9% Step Time Lambda 23805000 476100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90819e+03 1.18004e+04 1.77329e+01 7.69871e+01 -8.97953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39967e+04 -1.48476e+04 -1.23836e+05 3.06037e+04 -9.32327e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 5.25599e+01 1.92410e-04 DD step 23809999 load imb.: force 2.3% Step Time Lambda 23810000 476200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07781e+03 1.20488e+04 2.03978e+01 5.71765e+01 -8.90130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41553e+04 -1.50544e+04 -1.23018e+05 3.04759e+04 -9.25425e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 -3.00064e+01 1.96870e-04 DD step 23814999 load imb.: force 2.8% Step Time Lambda 23815000 476300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89382e+03 1.18271e+04 1.33175e+01 5.35117e+01 -8.95000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50446e+04 -1.49950e+04 -1.24752e+05 3.10690e+04 -9.36829e+04 Temperature Pressure (bar) Constr. rmsd 3.04293e+02 7.86762e+01 1.97239e-04 DD step 23819999 load imb.: force 4.0% Step Time Lambda 23820000 476400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08466e+03 1.19475e+04 2.64239e+01 7.41244e+01 -8.94365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39949e+04 -1.52119e+04 -1.23511e+05 3.08423e+04 -9.26683e+04 Temperature Pressure (bar) Constr. rmsd 3.02073e+02 -8.68066e+01 2.11657e-04 DD step 23824999 load imb.: force 1.7% Step Time Lambda 23825000 476500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97596e+03 1.15920e+04 9.87842e+00 4.21535e+01 -8.90438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35253e+04 -1.48292e+04 -1.22778e+05 3.03863e+04 -9.23919e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 4.59010e+01 1.94366e-04 DD step 23829999 load imb.: force 2.4% Step Time Lambda 23830000 476600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97721e+03 1.18328e+04 1.73606e+01 7.67964e+01 -8.91731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.50563e+04 -1.23382e+05 3.06387e+04 -9.27435e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 5.18685e+01 1.84004e-04 DD step 23834999 load imb.: force 2.6% Step Time Lambda 23835000 476700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15273e+03 1.18433e+04 1.24656e+01 6.95745e+01 -8.97153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38828e+04 -1.48998e+04 -1.23420e+05 3.11230e+04 -9.22969e+04 Temperature Pressure (bar) Constr. rmsd 3.04822e+02 -2.27619e+01 1.90915e-04 DD step 23839999 load imb.: force 4.0% Step Time Lambda 23840000 476800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93010e+03 1.17964e+04 7.91639e+00 8.38609e+01 -8.96945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.50137e+04 -1.23775e+05 3.04378e+04 -9.33370e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 -1.09512e+02 2.00266e-04 DD step 23844999 load imb.: force 2.6% Step Time Lambda 23845000 476900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16257e+03 1.18006e+04 1.13837e+01 8.45765e+01 -8.98708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41767e+04 -1.49985e+04 -1.23987e+05 3.02198e+04 -9.37670e+04 Temperature Pressure (bar) Constr. rmsd 2.95976e+02 1.26917e+01 1.98199e-04 DD step 23849999 load imb.: force 3.0% Step Time Lambda 23850000 477000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06877e+03 1.19346e+04 1.43423e+01 7.81203e+01 -8.92914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38712e+04 -1.50325e+04 -1.23099e+05 3.07468e+04 -9.23524e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 1.02505e+01 2.04904e-04 DD step 23854999 load imb.: force 1.9% Step Time Lambda 23855000 477100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22847e+03 1.20604e+04 2.37942e+01 5.77496e+01 -8.94952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49124e+04 -1.52221e+04 -1.24259e+05 3.05317e+04 -9.37276e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 -3.63996e+01 2.12099e-04 DD step 23859999 load imb.: force 2.1% Step Time Lambda 23860000 477200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05247e+03 1.18251e+04 2.17960e+01 5.52650e+01 -8.96318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33290e+04 -1.48856e+04 -1.22892e+05 3.04433e+04 -9.24485e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 -2.08610e+01 1.96578e-04 DD step 23864999 load imb.: force 2.0% Step Time Lambda 23865000 477300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18214e+03 1.20267e+04 1.55975e+01 7.10806e+01 -8.94124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36513e+04 -1.49972e+04 -1.22765e+05 3.09031e+04 -9.18623e+04 Temperature Pressure (bar) Constr. rmsd 3.02668e+02 -4.46479e+01 1.95800e-04 DD step 23869999 load imb.: force 3.5% Step Time Lambda 23870000 477400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44204e+03 1.17931e+04 5.35460e+00 5.97927e+01 -8.94369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39399e+04 -1.51044e+04 -1.23181e+05 3.06584e+04 -9.25225e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 1.04821e+01 1.89173e-04 DD step 23874999 load imb.: force 2.4% Step Time Lambda 23875000 477500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94055e+03 1.19436e+04 5.24778e+00 7.25057e+01 -8.95596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40811e+04 -1.49403e+04 -1.23619e+05 3.05671e+04 -9.30520e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -1.53989e+02 1.96364e-04 DD step 23879999 load imb.: force 8.5% Step Time Lambda 23880000 477600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23837e+03 1.16371e+04 2.02572e+01 8.03246e+01 -8.97711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36751e+04 -1.48921e+04 -1.23362e+05 3.01768e+04 -9.31853e+04 Temperature Pressure (bar) Constr. rmsd 2.95555e+02 -2.59398e+01 1.84768e-04 DD step 23884999 load imb.: force 4.5% Step Time Lambda 23885000 477700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05196e+03 1.19299e+04 1.98804e+01 7.43385e+01 -8.94578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38343e+04 -1.49674e+04 -1.23183e+05 3.02926e+04 -9.28908e+04 Temperature Pressure (bar) Constr. rmsd 2.96689e+02 6.71025e+00 1.87891e-04 DD step 23889999 load imb.: force 3.1% Step Time Lambda 23890000 477800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07922e+03 1.19531e+04 3.11583e+01 5.81521e+01 -8.99520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39149e+04 -1.50201e+04 -1.23765e+05 3.06583e+04 -9.31071e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 -3.53223e+01 2.02650e-04 DD step 23894999 load imb.: force 3.8% Step Time Lambda 23895000 477900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06111e+03 1.20343e+04 1.43023e+01 7.99668e+01 -8.91109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40940e+04 -1.49869e+04 -1.23002e+05 3.02852e+04 -9.27169e+04 Temperature Pressure (bar) Constr. rmsd 2.96617e+02 -4.09567e+01 1.86773e-04 DD step 23899999 load imb.: force 2.6% Step Time Lambda 23900000 478000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98518e+03 1.19672e+04 2.05421e+01 4.89587e+01 -8.89732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38747e+04 -1.49950e+04 -1.22821e+05 3.10334e+04 -9.17876e+04 Temperature Pressure (bar) Constr. rmsd 3.03945e+02 -3.32850e+01 2.03897e-04 DD step 23904999 load imb.: force 3.3% Step Time Lambda 23905000 478100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93085e+03 1.17799e+04 1.45799e+01 6.97377e+01 -8.93391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33913e+04 -1.48342e+04 -1.22770e+05 3.07724e+04 -9.19972e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 7.74383e+01 1.99720e-04 DD step 23909999 load imb.: force 2.4% Step Time Lambda 23910000 478200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95113e+03 1.17623e+04 1.34907e+01 4.97975e+01 -8.90051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36624e+04 -1.49443e+04 -1.22835e+05 3.07142e+04 -9.21209e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 -7.00325e+01 1.92932e-04 DD step 23914999 load imb.: force 2.2% Step Time Lambda 23915000 478300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68798e+03 1.19654e+04 1.73741e+01 5.50243e+01 -8.88000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.48705e+04 -1.22976e+05 3.06529e+04 -9.23232e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 -3.97753e+01 1.98458e-04 DD step 23919999 load imb.: force 3.5% Step Time Lambda 23920000 478400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86041e+03 1.17295e+04 2.71993e+01 3.35965e+01 -8.91409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38365e+04 -1.48843e+04 -1.23211e+05 3.00974e+04 -9.31135e+04 Temperature Pressure (bar) Constr. rmsd 2.94778e+02 1.31107e+01 1.94829e-04 DD step 23924999 load imb.: force 3.0% Step Time Lambda 23925000 478500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98847e+03 1.20065e+04 3.32867e+01 6.04678e+01 -8.91773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41666e+04 -1.50028e+04 -1.23258e+05 3.07128e+04 -9.25451e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 5.34420e+01 2.08755e-04 DD step 23929999 load imb.: force 2.6% Step Time Lambda 23930000 478600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87741e+03 1.20986e+04 2.30357e+01 5.15533e+01 -8.90964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45836e+04 -1.50484e+04 -1.23678e+05 3.09624e+04 -9.27153e+04 Temperature Pressure (bar) Constr. rmsd 3.03249e+02 -7.89382e+01 1.92583e-04 DD step 23934999 load imb.: force 3.3% Step Time Lambda 23935000 478700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89570e+03 1.19847e+04 2.46260e+01 7.86807e+01 -8.88890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43653e+04 -1.51011e+04 -1.23372e+05 3.08824e+04 -9.24893e+04 Temperature Pressure (bar) Constr. rmsd 3.02466e+02 1.37147e+01 1.96962e-04 DD step 23939999 load imb.: force 2.7% Step Time Lambda 23940000 478800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09980e+03 1.20527e+04 1.74561e+01 5.39423e+01 -8.90179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38216e+04 -1.50584e+04 -1.22674e+05 3.09543e+04 -9.17197e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 -4.35597e+01 1.95319e-04 DD step 23944999 load imb.: force 2.7% Step Time Lambda 23945000 478900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11457e+03 1.20085e+04 2.72463e+01 5.02882e+01 -8.89860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42871e+04 -1.51251e+04 -1.23198e+05 3.05701e+04 -9.26275e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 -1.83364e+01 2.01028e-04 DD step 23949999 load imb.: force 3.6% Step Time Lambda 23950000 479000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16727e+03 1.20180e+04 1.97856e+01 3.94294e+01 -8.93199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37406e+04 -1.51488e+04 -1.22965e+05 3.06976e+04 -9.22672e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 5.65460e+01 2.08375e-04 DD step 23954999 load imb.: force 3.9% Step Time Lambda 23955000 479100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21790e+03 1.20830e+04 1.47003e+01 4.72234e+01 -8.90545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43639e+04 -1.52555e+04 -1.23311e+05 3.05355e+04 -9.27756e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 8.10403e+01 1.92219e-04 DD step 23959999 load imb.: force 4.6% Step Time Lambda 23960000 479200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06753e+03 1.17637e+04 2.53261e+01 6.20386e+01 -8.89828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37987e+04 -1.50472e+04 -1.22910e+05 3.05750e+04 -9.23351e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 2.06622e+01 1.93834e-04 DD step 23964999 load imb.: force 3.4% Step Time Lambda 23965000 479300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01321e+03 1.20181e+04 1.05035e+01 4.89029e+01 -8.90490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46759e+04 -1.51274e+04 -1.23762e+05 3.09634e+04 -9.27981e+04 Temperature Pressure (bar) Constr. rmsd 3.03259e+02 -1.81124e+01 2.09327e-04 DD step 23969999 load imb.: force 3.7% Step Time Lambda 23970000 479400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09083e+03 1.18584e+04 1.33133e+01 9.37322e+01 -8.91217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35679e+04 -1.50541e+04 -1.22687e+05 3.08474e+04 -9.18400e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 -3.12648e+01 1.88646e-04 Writing checkpoint, step 23970380 at Sat Mar 7 23:04:23 2015 DD step 23974999 load imb.: force 2.6% Step Time Lambda 23975000 479500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05153e+03 1.19012e+04 2.20890e+01 5.73105e+01 -8.99115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38385e+04 -1.51345e+04 -1.23852e+05 3.10149e+04 -9.28374e+04 Temperature Pressure (bar) Constr. rmsd 3.03764e+02 -2.17792e+01 1.95574e-04 DD step 23979999 load imb.: force 3.9% Step Time Lambda 23980000 479600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11145e+03 1.20598e+04 1.59881e+01 6.20986e+01 -8.95112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38690e+04 -1.51439e+04 -1.23275e+05 3.06001e+04 -9.26747e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -5.11297e+01 1.88761e-04 DD step 23984999 load imb.: force 2.2% Step Time Lambda 23985000 479700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09391e+03 1.18930e+04 1.15461e+01 5.60249e+01 -8.99497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44511e+04 -1.49023e+04 -1.24249e+05 3.04772e+04 -9.37715e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 3.87880e+01 1.87210e-04 DD step 23989999 load imb.: force 1.9% Step Time Lambda 23990000 479800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16448e+03 1.19760e+04 2.64385e+01 7.91358e+01 -8.94406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42056e+04 -1.50963e+04 -1.23497e+05 3.07621e+04 -9.27344e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -6.65167e+00 1.83809e-04 DD step 23994999 load imb.: force 3.7% Step Time Lambda 23995000 479900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16068e+03 1.20104e+04 2.20228e+01 5.41182e+01 -8.95797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40823e+04 -1.51080e+04 -1.23523e+05 3.04811e+04 -9.30417e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 -8.41996e+01 2.04937e-04 DD step 23999999 load imb.: force 2.1% Step Time Lambda 24000000 480000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82304e+03 1.19482e+04 1.27290e+01 6.92670e+01 -8.90738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45967e+04 -1.49949e+04 -1.23812e+05 3.09425e+04 -9.28696e+04 Temperature Pressure (bar) Constr. rmsd 3.03054e+02 -3.36821e+01 2.05414e-04 DD step 24004999 load imb.: force 1.8% Step Time Lambda 24005000 480100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02292e+03 1.20209e+04 2.57519e+01 5.36163e+01 -8.94918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42560e+04 -1.51195e+04 -1.23744e+05 3.03505e+04 -9.33936e+04 Temperature Pressure (bar) Constr. rmsd 2.97257e+02 -1.03972e+02 2.02161e-04 DD step 24009999 load imb.: force 4.2% Step Time Lambda 24010000 480200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08270e+03 1.18308e+04 2.61070e+01 5.22565e+01 -9.00000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41345e+04 -1.50520e+04 -1.24195e+05 3.03533e+04 -9.38413e+04 Temperature Pressure (bar) Constr. rmsd 2.97284e+02 -3.52309e+01 1.91886e-04 DD step 24014999 load imb.: force 4.7% Step Time Lambda 24015000 480300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98880e+03 1.18215e+04 2.17665e+01 6.51366e+01 -8.90646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43980e+04 -1.50778e+04 -1.23643e+05 3.03393e+04 -9.33039e+04 Temperature Pressure (bar) Constr. rmsd 2.97146e+02 6.91619e+01 1.91851e-04 DD step 24019999 load imb.: force 2.0% Step Time Lambda 24020000 480400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00448e+03 1.17781e+04 1.09556e+01 7.27127e+01 -8.98116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34805e+04 -1.49355e+04 -1.23361e+05 3.02368e+04 -9.31246e+04 Temperature Pressure (bar) Constr. rmsd 2.96142e+02 -3.27994e+01 1.97805e-04 DD step 24024999 load imb.: force 2.4% Step Time Lambda 24025000 480500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35256e+03 1.18051e+04 2.04441e+01 3.81985e+01 -8.98234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32661e+04 -1.50280e+04 -1.22901e+05 3.05423e+04 -9.23589e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 -8.89117e+01 1.88589e-04 DD step 24029999 load imb.: force 2.5% Step Time Lambda 24030000 480600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02896e+03 1.18370e+04 2.49861e+01 5.84758e+01 -8.94327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40762e+04 -1.49704e+04 -1.23530e+05 3.07668e+04 -9.27632e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 4.35962e+01 2.01763e-04 DD step 24034999 load imb.: force 4.6% Step Time Lambda 24035000 480700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11759e+03 1.18019e+04 1.94255e+01 7.80269e+01 -8.93358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39810e+04 -1.49491e+04 -1.23249e+05 3.01993e+04 -9.30498e+04 Temperature Pressure (bar) Constr. rmsd 2.95775e+02 1.20006e+01 1.83495e-04 DD step 24039999 load imb.: force 1.7% Step Time Lambda 24040000 480800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87836e+03 1.19059e+04 2.03519e+01 5.43683e+01 -8.91509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37144e+04 -1.49807e+04 -1.22987e+05 3.06101e+04 -9.23769e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 7.02526e+00 1.96966e-04 DD step 24044999 load imb.: force 5.0% Step Time Lambda 24045000 480900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06005e+03 1.18888e+04 2.27221e+01 5.80552e+01 -8.95922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38214e+04 -1.49414e+04 -1.23325e+05 3.04227e+04 -9.29026e+04 Temperature Pressure (bar) Constr. rmsd 2.97963e+02 -4.74947e+01 1.91142e-04 DD step 24049999 load imb.: force 2.8% Step Time Lambda 24050000 481000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27433e+03 1.18453e+04 4.02768e+01 4.39783e+01 -8.91669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36200e+04 -1.49300e+04 -1.22513e+05 3.06958e+04 -9.18173e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 2.11694e+01 1.95783e-04 DD step 24054999 load imb.: force 4.3% Step Time Lambda 24055000 481100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11886e+03 1.18911e+04 1.38613e+01 8.34428e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45465e+04 -1.51149e+04 -1.23642e+05 3.07782e+04 -9.28639e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 5.73155e+01 2.03173e-04 DD step 24059999 load imb.: force 1.9% Step Time Lambda 24060000 481200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15791e+03 1.18331e+04 2.17555e+01 4.07889e+01 -8.89450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44353e+04 -1.51896e+04 -1.23516e+05 3.06327e+04 -9.28835e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 -1.94207e+01 2.09388e-04 DD step 24064999 load imb.: force 5.7% Step Time Lambda 24065000 481300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11407e+03 1.16475e+04 1.75501e+01 6.71768e+01 -8.91084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37788e+04 -1.47991e+04 -1.22840e+05 3.05579e+04 -9.22821e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -9.36986e-01 1.95901e-04 DD step 24069999 load imb.: force 4.5% Step Time Lambda 24070000 481400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92267e+03 1.18598e+04 7.34756e+00 5.37440e+01 -8.89177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35807e+04 -1.49069e+04 -1.22562e+05 3.08192e+04 -9.17425e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 4.41899e+01 2.08947e-04 DD step 24074999 load imb.: force 2.7% Step Time Lambda 24075000 481500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08951e+03 1.19786e+04 1.16837e+01 5.55947e+01 -8.92628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38205e+04 -1.50314e+04 -1.22979e+05 3.05711e+04 -9.24082e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 -1.45123e+01 1.97805e-04 DD step 24079999 load imb.: force 1.9% Step Time Lambda 24080000 481600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01516e+03 1.20532e+04 2.19865e+01 7.58247e+01 -8.92371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40660e+04 -1.50401e+04 -1.23177e+05 3.05797e+04 -9.25973e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 -2.57771e+01 1.94878e-04 DD step 24084999 load imb.: force 4.2% Step Time Lambda 24085000 481700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00872e+03 1.19115e+04 1.66606e+01 5.04200e+01 -8.94632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37778e+04 -1.49743e+04 -1.23228e+05 3.10373e+04 -9.21907e+04 Temperature Pressure (bar) Constr. rmsd 3.03982e+02 -3.21567e+01 2.09168e-04 DD step 24089999 load imb.: force 3.4% Step Time Lambda 24090000 481800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11284e+03 1.19737e+04 9.59273e+00 3.51839e+01 -8.91525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45301e+04 -1.51224e+04 -1.23674e+05 3.06500e+04 -9.30237e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 -1.47337e+01 2.04147e-04 DD step 24094999 load imb.: force 2.6% Step Time Lambda 24095000 481900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07546e+03 1.16037e+04 1.07626e+01 7.07547e+01 -8.91429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32794e+04 -1.49208e+04 -1.22582e+05 3.01728e+04 -9.24095e+04 Temperature Pressure (bar) Constr. rmsd 2.95516e+02 -7.52020e+01 1.95115e-04 DD step 24099999 load imb.: force 1.6% Step Time Lambda 24100000 482000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03823e+03 1.18899e+04 1.51894e+01 8.56794e+01 -8.88281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32728e+04 -1.50575e+04 -1.22129e+05 3.07166e+04 -9.14128e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 -8.87445e+01 1.88751e-04 DD step 24104999 load imb.: force 2.3% Step Time Lambda 24105000 482100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03884e+03 1.16753e+04 2.35487e+01 4.89080e+01 -8.93521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39693e+04 -1.50359e+04 -1.23571e+05 3.00010e+04 -9.35698e+04 Temperature Pressure (bar) Constr. rmsd 2.93833e+02 -1.07163e+01 1.86064e-04 DD step 24109999 load imb.: force 3.0% Step Time Lambda 24110000 482200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08444e+03 1.21521e+04 1.58783e+01 4.70730e+01 -8.96314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38413e+04 -1.50428e+04 -1.23216e+05 3.05758e+04 -9.26402e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -6.14769e+01 2.06133e-04 DD step 24114999 load imb.: force 2.7% Step Time Lambda 24115000 482300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03004e+03 1.18948e+04 8.12263e+00 6.15306e+01 -8.90709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39860e+04 -1.50362e+04 -1.23099e+05 3.06917e+04 -9.24070e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 3.11684e+01 2.08859e-04 DD step 24119999 load imb.: force 2.4% Step Time Lambda 24120000 482400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25349e+03 1.20720e+04 1.23217e+01 7.07356e+01 -8.91935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42284e+04 -1.50672e+04 -1.23081e+05 3.10420e+04 -9.20386e+04 Temperature Pressure (bar) Constr. rmsd 3.04028e+02 -2.41318e+01 2.06701e-04 DD step 24124999 load imb.: force 3.0% Step Time Lambda 24125000 482500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08376e+03 1.17135e+04 1.91996e+01 5.60415e+01 -8.88872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36984e+04 -1.49068e+04 -1.22620e+05 3.08889e+04 -9.17310e+04 Temperature Pressure (bar) Constr. rmsd 3.02529e+02 5.30620e+01 2.02281e-04 DD step 24129999 load imb.: force 4.3% Step Time Lambda 24130000 482600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03299e+03 1.20666e+04 1.33771e+01 6.48807e+01 -8.88774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.51306e+04 -1.23699e+05 3.04837e+04 -9.32153e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 8.75570e+01 2.07915e-04 DD step 24134999 load imb.: force 2.7% Step Time Lambda 24135000 482700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07952e+03 1.19422e+04 1.56904e+01 7.33574e+01 -8.92289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37184e+04 -1.49062e+04 -1.22743e+05 3.11019e+04 -9.16409e+04 Temperature Pressure (bar) Constr. rmsd 3.04616e+02 -9.24081e+01 1.97795e-04 DD step 24139999 load imb.: force 2.3% Step Time Lambda 24140000 482800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93019e+03 1.17792e+04 1.68275e+01 4.91180e+01 -8.95565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42716e+04 -1.49123e+04 -1.23965e+05 3.04285e+04 -9.35365e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 6.84770e+01 1.98099e-04 DD step 24144999 load imb.: force 1.7% Step Time Lambda 24145000 482900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13277e+03 1.20351e+04 1.20610e+01 8.10123e+01 -8.93049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37524e+04 -1.51311e+04 -1.22927e+05 3.07303e+04 -9.21971e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 -1.34324e+01 1.87434e-04 DD step 24149999 load imb.: force 3.1% Step Time Lambda 24150000 483000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02877e+03 1.19245e+04 8.67553e+00 6.49474e+01 -8.94337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36845e+04 -1.49724e+04 -1.23064e+05 3.10167e+04 -9.20470e+04 Temperature Pressure (bar) Constr. rmsd 3.03781e+02 3.18454e+01 2.12916e-04 DD step 24154999 load imb.: force 1.9% Step Time Lambda 24155000 483100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05235e+03 1.17294e+04 2.00719e+01 4.89240e+01 -8.93561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39192e+04 -1.50787e+04 -1.23503e+05 3.04662e+04 -9.30370e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 1.13832e+01 1.87689e-04 DD step 24159999 load imb.: force 3.4% Step Time Lambda 24160000 483200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17008e+03 1.16950e+04 1.44437e+01 8.14080e+01 -8.94506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36048e+04 -1.48291e+04 -1.22924e+05 3.05319e+04 -9.23917e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 8.03175e+01 1.84901e-04 DD step 24164999 load imb.: force 1.4% Step Time Lambda 24165000 483300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97006e+03 1.19311e+04 1.75131e+01 5.68714e+01 -8.93294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.49646e+04 -1.23263e+05 3.06369e+04 -9.26263e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -2.65285e+01 1.97113e-04 Writing checkpoint, step 24169665 at Sat Mar 7 23:19:23 2015 DD step 24169999 load imb.: force 3.3% Step Time Lambda 24170000 483400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11424e+03 1.17675e+04 2.41189e+01 3.97288e+01 -8.94409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37939e+04 -1.50296e+04 -1.23319e+05 3.04748e+04 -9.28440e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -1.73499e+00 1.97383e-04 DD step 24174999 load imb.: force 2.1% Step Time Lambda 24175000 483500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09650e+03 1.19401e+04 2.50001e+01 7.61889e+01 -8.93792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36856e+04 -1.49850e+04 -1.22912e+05 3.01450e+04 -9.27670e+04 Temperature Pressure (bar) Constr. rmsd 2.95243e+02 -3.82412e+01 1.88085e-04 DD step 24179999 load imb.: force 3.4% Step Time Lambda 24180000 483600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10482e+03 1.19118e+04 1.90715e+01 3.81960e+01 -8.95678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39556e+04 -1.50264e+04 -1.23476e+05 3.02561e+04 -9.32198e+04 Temperature Pressure (bar) Constr. rmsd 2.96332e+02 1.71428e+02 1.86621e-04 DD step 24184999 load imb.: force 3.3% Step Time Lambda 24185000 483700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89955e+03 1.18860e+04 1.78072e+01 6.51819e+01 -8.92774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39594e+04 -1.50638e+04 -1.23432e+05 3.02469e+04 -9.31852e+04 Temperature Pressure (bar) Constr. rmsd 2.96241e+02 -3.70640e+01 1.94985e-04 DD step 24189999 load imb.: force 1.9% Step Time Lambda 24190000 483800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17159e+03 1.19398e+04 2.37371e+01 6.96053e+01 -8.95530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41228e+04 -1.51968e+04 -1.23668e+05 3.06018e+04 -9.30660e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 5.75982e+01 1.93419e-04 DD step 24194999 load imb.: force 3.2% Step Time Lambda 24195000 483900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17875e+03 1.17757e+04 9.96509e+00 6.20104e+01 -8.98240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36307e+04 -1.48628e+04 -1.23291e+05 3.09410e+04 -9.23502e+04 Temperature Pressure (bar) Constr. rmsd 3.03039e+02 -4.71459e+01 1.96892e-04 DD step 24199999 load imb.: force 1.6% Step Time Lambda 24200000 484000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95783e+03 1.17602e+04 2.74666e+01 6.08734e+01 -8.95697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36840e+04 -1.48924e+04 -1.23340e+05 3.02864e+04 -9.30533e+04 Temperature Pressure (bar) Constr. rmsd 2.96629e+02 -1.52235e+01 1.95169e-04 DD step 24204999 load imb.: force 2.8% Step Time Lambda 24205000 484100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22792e+03 1.17735e+04 2.15981e+01 5.06606e+01 -8.95508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38205e+04 -1.50108e+04 -1.23308e+05 3.04676e+04 -9.28408e+04 Temperature Pressure (bar) Constr. rmsd 2.98403e+02 -1.79212e+00 1.97441e-04 DD step 24209999 load imb.: force 0.8% Step Time Lambda 24210000 484200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96847e+03 1.19023e+04 2.34717e+01 6.57246e+01 -8.94956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40183e+04 -1.49434e+04 -1.23497e+05 3.03740e+04 -9.31235e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 3.33702e+01 1.92607e-04 DD step 24214999 load imb.: force 2.3% Step Time Lambda 24215000 484300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08613e+03 1.16446e+04 9.10394e+00 5.00852e+01 -8.91062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39706e+04 -1.49287e+04 -1.23216e+05 3.06184e+04 -9.25973e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 3.47206e+01 1.84954e-04 DD step 24219999 load imb.: force 1.5% Step Time Lambda 24220000 484400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14925e+03 1.19474e+04 1.06608e+01 4.96025e+01 -8.90708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43526e+04 -1.52294e+04 -1.23496e+05 3.08366e+04 -9.26594e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 1.61365e+01 2.00672e-04 DD step 24224999 load imb.: force 2.0% Step Time Lambda 24225000 484500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85908e+03 1.18527e+04 1.13251e+01 5.33837e+01 -8.93070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38080e+04 -1.50496e+04 -1.23388e+05 3.01752e+04 -9.32128e+04 Temperature Pressure (bar) Constr. rmsd 2.95539e+02 2.76684e+01 1.88755e-04 DD step 24229999 load imb.: force 4.4% Step Time Lambda 24230000 484600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98034e+03 1.17763e+04 2.25544e+01 5.78350e+01 -8.91299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35993e+04 -1.50232e+04 -1.22915e+05 3.05532e+04 -9.23621e+04 Temperature Pressure (bar) Constr. rmsd 2.99242e+02 -3.73702e+01 1.88048e-04 DD step 24234999 load imb.: force 2.9% Step Time Lambda 24235000 484700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14500e+03 1.19239e+04 9.63651e+00 1.02881e+02 -8.90408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44184e+04 -1.50223e+04 -1.23300e+05 3.04641e+04 -9.28360e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 7.97332e+00 2.00210e-04 DD step 24239999 load imb.: force 3.0% Step Time Lambda 24240000 484800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29404e+03 1.19892e+04 2.18214e+01 6.66928e+01 -8.94452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43149e+04 -1.51742e+04 -1.23562e+05 3.09533e+04 -9.26091e+04 Temperature Pressure (bar) Constr. rmsd 3.03160e+02 5.25934e+01 1.99115e-04 DD step 24244999 load imb.: force 1.9% Step Time Lambda 24245000 484900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32414e+03 1.19793e+04 1.74133e+01 4.24297e+01 -9.02131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33505e+04 -1.51941e+04 -1.23394e+05 3.08728e+04 -9.25216e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 -1.15479e+02 2.02550e-04 DD step 24249999 load imb.: force 2.1% Step Time Lambda 24250000 485000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02811e+03 1.18934e+04 2.04652e+01 6.43882e+01 -8.97043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33243e+04 -1.49467e+04 -1.22969e+05 3.06100e+04 -9.23589e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 -5.20914e+01 2.04413e-04 DD step 24254999 load imb.: force 2.5% Step Time Lambda 24255000 485100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98639e+03 1.19393e+04 1.09182e+01 5.75341e+01 -8.99633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37479e+04 -1.50481e+04 -1.23765e+05 3.07456e+04 -9.30195e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 6.30028e+01 2.00421e-04 DD step 24259999 load imb.: force 1.5% Step Time Lambda 24260000 485200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90409e+03 1.19743e+04 2.09962e+01 7.44543e+01 -8.89567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.50419e+04 -1.23364e+05 3.08449e+04 -9.25192e+04 Temperature Pressure (bar) Constr. rmsd 3.02098e+02 -1.44920e+01 2.05395e-04 DD step 24264999 load imb.: force 3.3% Step Time Lambda 24265000 485300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91275e+03 1.21415e+04 1.76848e+01 6.16784e+01 -8.91861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46225e+04 -1.52013e+04 -1.23876e+05 2.99044e+04 -9.39720e+04 Temperature Pressure (bar) Constr. rmsd 2.92887e+02 -4.46015e+01 1.84914e-04 DD step 24269999 load imb.: force 1.6% Step Time Lambda 24270000 485400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94899e+03 1.20238e+04 1.38912e+01 7.42346e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39878e+04 -1.50026e+04 -1.23213e+05 3.07595e+04 -9.24532e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 -4.02602e+01 1.99762e-04 DD step 24274999 load imb.: force 2.2% Step Time Lambda 24275000 485500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94732e+03 1.18304e+04 2.35495e+01 5.92094e+01 -8.96662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34636e+04 -1.49258e+04 -1.23195e+05 3.02895e+04 -9.29056e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 4.92198e+00 1.96949e-04 DD step 24279999 load imb.: force 1.8% Step Time Lambda 24280000 485600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87910e+03 1.19270e+04 1.95013e+01 5.09491e+01 -8.94807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36305e+04 -1.50183e+04 -1.23253e+05 3.02599e+04 -9.29930e+04 Temperature Pressure (bar) Constr. rmsd 2.96369e+02 -5.05544e+01 1.84096e-04 DD step 24284999 load imb.: force 1.8% Step Time Lambda 24285000 485700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11861e+03 1.17194e+04 1.29193e+01 7.37707e+01 -8.86833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40117e+04 -1.49718e+04 -1.22742e+05 3.06378e+04 -9.21043e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 6.16965e+01 2.04956e-04 DD step 24289999 load imb.: force 2.5% Step Time Lambda 24290000 485800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02048e+03 1.20459e+04 2.59278e+01 5.22797e+01 -8.87442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45077e+04 -1.50729e+04 -1.23180e+05 3.10996e+04 -9.20805e+04 Temperature Pressure (bar) Constr. rmsd 3.04593e+02 1.09192e+01 1.99205e-04 DD step 24294999 load imb.: force 2.7% Step Time Lambda 24295000 485900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12467e+03 1.21007e+04 2.67934e+01 7.16162e+01 -8.98610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41093e+04 -1.51376e+04 -1.23784e+05 3.02273e+04 -9.35568e+04 Temperature Pressure (bar) Constr. rmsd 2.96049e+02 -3.27551e+01 1.86975e-04 DD step 24299999 load imb.: force 2.2% Step Time Lambda 24300000 486000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89898e+03 1.18108e+04 1.88495e+01 5.41386e+01 -8.92713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39301e+04 -1.49141e+04 -1.23333e+05 3.04418e+04 -9.28909e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 1.90768e+01 1.99255e-04 DD step 24304999 load imb.: force 2.5% Step Time Lambda 24305000 486100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96660e+03 1.18646e+04 1.84162e+01 7.27664e+01 -8.92369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37674e+04 -1.50478e+04 -1.23130e+05 3.08137e+04 -9.23160e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 -1.59970e+01 1.92557e-04 DD step 24309999 load imb.: force 1.6% Step Time Lambda 24310000 486200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19389e+03 1.18257e+04 1.82891e+01 6.85381e+01 -8.98944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34116e+04 -1.49364e+04 -1.23136e+05 3.00154e+04 -9.31206e+04 Temperature Pressure (bar) Constr. rmsd 2.93974e+02 -5.54094e+01 1.89491e-04 DD step 24314999 load imb.: force 3.3% Step Time Lambda 24315000 486300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21297e+03 1.18425e+04 2.23452e+01 5.09713e+01 -8.96965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36069e+04 -1.50259e+04 -1.23201e+05 3.06726e+04 -9.25279e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 -2.93887e+01 1.91682e-04 DD step 24319999 load imb.: force 3.8% Step Time Lambda 24320000 486400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94946e+03 1.18664e+04 2.10089e+01 5.57927e+01 -8.97055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39934e+04 -1.50608e+04 -1.23867e+05 3.02139e+04 -9.36532e+04 Temperature Pressure (bar) Constr. rmsd 2.95918e+02 -8.07909e+01 1.90594e-04 DD step 24324999 load imb.: force 1.8% Step Time Lambda 24325000 486500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19248e+03 1.16204e+04 3.20132e+01 5.77483e+01 -8.91648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40203e+04 -1.50564e+04 -1.23339e+05 3.09907e+04 -9.23481e+04 Temperature Pressure (bar) Constr. rmsd 3.03527e+02 -2.98750e+00 2.01112e-04 DD step 24329999 load imb.: force 3.2% Step Time Lambda 24330000 486600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96689e+03 1.18885e+04 3.86412e+01 3.93658e+01 -8.98375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38266e+04 -1.49459e+04 -1.23677e+05 3.08504e+04 -9.28263e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 6.93838e+01 2.10790e-04 DD step 24334999 load imb.: force 1.7% Step Time Lambda 24335000 486700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16475e+03 1.19073e+04 1.23180e+01 5.96651e+01 -8.93899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39203e+04 -1.50699e+04 -1.23236e+05 3.05458e+04 -9.26902e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 -1.52739e+01 1.94283e-04 DD step 24339999 load imb.: force 2.1% Step Time Lambda 24340000 486800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04863e+03 1.17406e+04 1.84860e+01 5.25802e+01 -8.92130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44109e+04 -1.49433e+04 -1.23707e+05 3.04321e+04 -9.32748e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 6.23102e+01 1.92631e-04 DD step 24344999 load imb.: force 3.0% Step Time Lambda 24345000 486900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91169e+03 1.19201e+04 2.33400e+01 7.55540e+01 -8.99652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36583e+04 -1.48077e+04 -1.23500e+05 3.03308e+04 -9.31697e+04 Temperature Pressure (bar) Constr. rmsd 2.97063e+02 2.22675e+01 2.08221e-04 DD step 24349999 load imb.: force 2.2% Step Time Lambda 24350000 487000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96685e+03 1.18802e+04 1.92332e+01 5.37258e+01 -8.94279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39922e+04 -1.48592e+04 -1.23359e+05 3.07513e+04 -9.26081e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 1.26859e+01 1.92955e-04 DD step 24354999 load imb.: force 4.5% Step Time Lambda 24355000 487100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27191e+03 1.18211e+04 6.48615e+00 4.57060e+01 -8.89168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.50221e+04 -1.22983e+05 3.09174e+04 -9.20653e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 4.23829e+01 2.07375e-04 DD step 24359999 load imb.: force 1.9% Step Time Lambda 24360000 487200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88950e+03 1.20203e+04 1.95624e+01 5.93719e+01 -8.87897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47054e+04 -1.51939e+04 -1.23700e+05 3.12618e+04 -9.24386e+04 Temperature Pressure (bar) Constr. rmsd 3.06181e+02 1.07235e+01 2.15935e-04 DD step 24364999 load imb.: force 2.6% Step Time Lambda 24365000 487300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16029e+03 1.18134e+04 9.69943e+00 4.63878e+01 -8.96540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40644e+04 -1.49117e+04 -1.23600e+05 3.07293e+04 -9.28709e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 6.33667e+01 1.99627e-04 Writing checkpoint, step 24369195 at Sat Mar 7 23:34:23 2015 DD step 24369999 load imb.: force 3.2% Step Time Lambda 24370000 487400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95807e+03 1.18625e+04 1.74978e+01 6.57493e+01 -8.86030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37154e+04 -1.50258e+04 -1.22440e+05 3.06164e+04 -9.18239e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 4.11606e+01 1.96608e-04 DD step 24374999 load imb.: force 3.1% Step Time Lambda 24375000 487500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08190e+03 1.18389e+04 1.11378e+01 5.18850e+01 -8.92383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35869e+04 -1.49753e+04 -1.22817e+05 3.05617e+04 -9.22549e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 2.65195e+01 1.94716e-04 DD step 24379999 load imb.: force 3.5% Step Time Lambda 24380000 487600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23525e+03 1.20189e+04 2.14032e+01 5.18508e+01 -8.90287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37228e+04 -1.52039e+04 -1.22628e+05 3.07041e+04 -9.19239e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 3.62373e+01 2.00392e-04 DD step 24384999 load imb.: force 2.2% Step Time Lambda 24385000 487700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22979e+03 1.19762e+04 1.53336e+01 7.59194e+01 -8.97119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44130e+04 -1.50396e+04 -1.23867e+05 3.03242e+04 -9.35431e+04 Temperature Pressure (bar) Constr. rmsd 2.96999e+02 1.06037e+01 1.85375e-04 DD step 24389999 load imb.: force 3.5% Step Time Lambda 24390000 487800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97888e+03 1.17435e+04 2.38779e+01 6.02067e+01 -8.87372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41236e+04 -1.49511e+04 -1.23005e+05 3.06630e+04 -9.23424e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 -4.94637e+00 1.96644e-04 DD step 24394999 load imb.: force 3.7% Step Time Lambda 24395000 487900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05272e+03 1.18049e+04 1.24032e+01 7.75976e+01 -8.93587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37461e+04 -1.49610e+04 -1.23118e+05 3.05399e+04 -9.25782e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 3.88147e+01 1.97958e-04 DD step 24399999 load imb.: force 3.6% Step Time Lambda 24400000 488000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97527e+03 1.17974e+04 2.46112e+01 8.40427e+01 -8.92231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36298e+04 -1.49092e+04 -1.22881e+05 3.06754e+04 -9.22053e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -5.62644e+01 1.94276e-04 DD step 24404999 load imb.: force 3.7% Step Time Lambda 24405000 488100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12015e+03 1.18230e+04 2.04848e+01 5.91674e+01 -8.94980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37012e+04 -1.48571e+04 -1.23034e+05 3.05024e+04 -9.25312e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -4.05768e+00 1.90995e-04 DD step 24409999 load imb.: force 4.0% Step Time Lambda 24410000 488200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02351e+03 1.17298e+04 2.45494e+01 6.71607e+01 -8.93089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37921e+04 -1.48925e+04 -1.23148e+05 3.07192e+04 -9.24293e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 -2.46748e+01 2.02723e-04 DD step 24414999 load imb.: force 2.2% Step Time Lambda 24415000 488300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98609e+03 1.17716e+04 2.37202e+01 6.89172e+01 -8.97928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41401e+04 -1.50735e+04 -1.24156e+05 3.01131e+04 -9.40429e+04 Temperature Pressure (bar) Constr. rmsd 2.94931e+02 -4.94116e+01 2.01540e-04 DD step 24419999 load imb.: force 2.5% Step Time Lambda 24420000 488400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98685e+03 1.16798e+04 8.33490e+00 5.17239e+01 -8.90755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38478e+04 -1.49685e+04 -1.23165e+05 3.06642e+04 -9.25008e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 -4.51830e+01 1.99493e-04 DD step 24424999 load imb.: force 2.0% Step Time Lambda 24425000 488500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94709e+03 1.18501e+04 1.19581e+01 5.21581e+01 -8.98292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35235e+04 -1.49024e+04 -1.23394e+05 3.07874e+04 -9.26065e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 3.34240e+01 2.03116e-04 DD step 24429999 load imb.: force 2.1% Step Time Lambda 24430000 488600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06770e+03 1.18210e+04 2.46479e+01 4.67165e+01 -8.90464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38818e+04 -1.50287e+04 -1.22997e+05 3.07589e+04 -9.22380e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 8.05558e+00 1.95557e-04 DD step 24434999 load imb.: force 2.4% Step Time Lambda 24435000 488700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06860e+03 1.18759e+04 1.39679e+01 7.95674e+01 -8.88680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42221e+04 -1.49660e+04 -1.23018e+05 3.04493e+04 -9.25688e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 5.52376e+00 1.98281e-04 DD step 24439999 load imb.: force 1.1% Step Time Lambda 24440000 488800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09160e+03 1.17641e+04 9.99218e+00 7.15720e+01 -8.91690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36668e+04 -1.48940e+04 -1.22792e+05 3.10653e+04 -9.17272e+04 Temperature Pressure (bar) Constr. rmsd 3.04257e+02 -3.72774e+00 1.86378e-04 DD step 24444999 load imb.: force 4.0% Step Time Lambda 24445000 488900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89536e+03 1.18328e+04 4.49033e+01 5.70957e+01 -8.91452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40499e+04 -1.49758e+04 -1.23341e+05 3.03563e+04 -9.29845e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 -5.19886e+01 1.92794e-04 DD step 24449999 load imb.: force 2.7% Step Time Lambda 24450000 489000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14811e+03 1.17612e+04 9.42128e+00 4.92574e+01 -8.93775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39848e+04 -1.48994e+04 -1.23294e+05 3.06810e+04 -9.26126e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 6.77353e+01 1.92905e-04 DD step 24454999 load imb.: force 2.1% Step Time Lambda 24455000 489100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15639e+03 1.16363e+04 1.01131e+01 5.04361e+01 -8.89359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39461e+04 -1.50079e+04 -1.23037e+05 3.07842e+04 -9.22525e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 7.69830e+01 1.97589e-04 DD step 24459999 load imb.: force 2.3% Step Time Lambda 24460000 489200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08877e+03 1.17782e+04 9.80717e+00 4.81352e+01 -8.94757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41935e+04 -1.49853e+04 -1.23730e+05 3.01308e+04 -9.35988e+04 Temperature Pressure (bar) Constr. rmsd 2.95104e+02 1.85407e+00 1.92808e-04 DD step 24464999 load imb.: force 1.4% Step Time Lambda 24465000 489300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01024e+03 1.18245e+04 2.35072e+01 8.16637e+01 -8.93939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42237e+04 -1.49487e+04 -1.23626e+05 3.05282e+04 -9.30982e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 7.50241e+01 1.93851e-04 DD step 24469999 load imb.: force 2.5% Step Time Lambda 24470000 489400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85842e+03 1.20256e+04 1.89892e+01 3.43927e+01 -8.92562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34362e+04 -1.50180e+04 -1.22773e+05 3.10573e+04 -9.17157e+04 Temperature Pressure (bar) Constr. rmsd 3.04179e+02 9.83117e+00 2.09820e-04 DD step 24474999 load imb.: force 3.0% Step Time Lambda 24475000 489500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90801e+03 1.20382e+04 1.06462e+01 6.92497e+01 -8.89316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38380e+04 -1.49096e+04 -1.22653e+05 3.04343e+04 -9.22188e+04 Temperature Pressure (bar) Constr. rmsd 2.98077e+02 2.60830e+01 1.90761e-04 DD step 24479999 load imb.: force 2.5% Step Time Lambda 24480000 489600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20725e+03 1.21107e+04 2.40374e+01 4.65704e+01 -8.92468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37079e+04 -1.52233e+04 -1.22789e+05 3.07151e+04 -9.20743e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 8.71693e+01 1.98579e-04 DD step 24484999 load imb.: force 3.3% Step Time Lambda 24485000 489700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09854e+03 1.18241e+04 2.38582e+01 5.57557e+01 -8.94705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35720e+04 -1.50093e+04 -1.23050e+05 3.05800e+04 -9.24696e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 6.06924e+00 1.93012e-04 DD step 24489999 load imb.: force 2.9% Step Time Lambda 24490000 489800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12636e+03 1.19876e+04 1.57068e+01 5.30135e+01 -8.94990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42620e+04 -1.50672e+04 -1.23646e+05 3.06759e+04 -9.29697e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 8.89688e+01 2.01107e-04 DD step 24494999 load imb.: force 2.6% Step Time Lambda 24495000 489900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11917e+03 1.19500e+04 1.22443e+01 5.06710e+01 -8.85593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45212e+04 -1.51695e+04 -1.23118e+05 3.03610e+04 -9.27570e+04 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 2.27768e+01 1.83863e-04 DD step 24499999 load imb.: force 3.4% Step Time Lambda 24500000 490000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09765e+03 1.19995e+04 7.14295e+00 4.98612e+01 -8.92857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44788e+04 -1.51660e+04 -1.23776e+05 3.08388e+04 -9.29375e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 5.91994e+01 2.02209e-04 DD step 24504999 load imb.: force 1.0% Step Time Lambda 24505000 490100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95644e+03 1.17138e+04 1.01202e+01 5.66430e+01 -8.90756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34930e+04 -1.48890e+04 -1.22721e+05 3.04014e+04 -9.23193e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 -2.88210e+01 1.85205e-04 DD step 24509999 load imb.: force 2.5% Step Time Lambda 24510000 490200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68864e+03 1.17791e+04 1.82678e+01 4.81805e+01 -8.95545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35771e+04 -1.48592e+04 -1.23457e+05 3.03201e+04 -9.31365e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 2.11652e+01 1.94971e-04 DD step 24514999 load imb.: force 3.1% Step Time Lambda 24515000 490300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11943e+03 1.16431e+04 1.94392e+01 4.91915e+01 -8.96078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33352e+04 -1.49778e+04 -1.23090e+05 3.10399e+04 -9.20497e+04 Temperature Pressure (bar) Constr. rmsd 3.04009e+02 -1.89974e+01 1.99904e-04 DD step 24519999 load imb.: force 1.7% Step Time Lambda 24520000 490400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93499e+03 1.20174e+04 5.94788e+00 7.02814e+01 -8.91035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.51861e+04 -1.24032e+05 3.03227e+04 -9.37097e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 -8.40634e+01 1.88247e-04 DD step 24524999 load imb.: force 1.6% Step Time Lambda 24525000 490500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03246e+03 1.17837e+04 2.21996e+01 5.11199e+01 -8.92383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37241e+04 -1.49355e+04 -1.23008e+05 3.06092e+04 -9.23992e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 -2.34001e+01 1.91690e-04 DD step 24529999 load imb.: force 3.4% Step Time Lambda 24530000 490600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03369e+03 1.19304e+04 3.21599e+01 7.69850e+01 -8.94938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33042e+04 -1.50316e+04 -1.22756e+05 3.01638e+04 -9.25926e+04 Temperature Pressure (bar) Constr. rmsd 2.95427e+02 -1.08764e+02 1.93665e-04 DD step 24534999 load imb.: force 3.4% Step Time Lambda 24535000 490700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19591e+03 1.19114e+04 3.05825e+01 5.64556e+01 -8.96745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34443e+04 -1.49932e+04 -1.22918e+05 2.98790e+04 -9.30387e+04 Temperature Pressure (bar) Constr. rmsd 2.92638e+02 -1.16352e+01 1.98459e-04 DD step 24539999 load imb.: force 1.8% Step Time Lambda 24540000 490800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81288e+03 1.19063e+04 2.21042e+01 6.27854e+01 -8.87966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41304e+04 -1.48733e+04 -1.22996e+05 3.07487e+04 -9.22476e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 8.61075e+01 2.03803e-04 DD step 24544999 load imb.: force 2.9% Step Time Lambda 24545000 490900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03252e+03 1.17975e+04 1.68529e+01 4.55804e+01 -8.94643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33987e+04 -1.49999e+04 -1.22970e+05 3.07082e+04 -9.22622e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 -9.44557e+01 1.92622e-04 DD step 24549999 load imb.: force 1.7% Step Time Lambda 24550000 491000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01738e+03 1.19470e+04 1.09586e+01 6.18719e+01 -8.89836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42654e+04 -1.50567e+04 -1.23269e+05 3.07801e+04 -9.24885e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 8.48843e+01 1.95171e-04 DD step 24554999 load imb.: force 1.3% Step Time Lambda 24555000 491100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95170e+03 1.18427e+04 1.89089e+01 5.27428e+01 -8.86312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37651e+04 -1.50040e+04 -1.22534e+05 3.04292e+04 -9.21051e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 -4.63982e+00 1.94112e-04 DD step 24559999 load imb.: force 2.2% Step Time Lambda 24560000 491200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14692e+03 1.18443e+04 1.04435e+01 5.11240e+01 -8.90731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45765e+04 -1.50785e+04 -1.23675e+05 3.07199e+04 -9.29553e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 4.10812e+01 1.88280e-04 DD step 24564999 load imb.: force 2.1% Step Time Lambda 24565000 491300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99526e+03 1.20805e+04 1.41817e+01 5.98252e+01 -8.93119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39622e+04 -1.49491e+04 -1.23073e+05 3.04864e+04 -9.25871e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 -1.86482e+00 1.96159e-04 Writing checkpoint, step 24568715 at Sat Mar 7 23:49:23 2015 DD step 24569999 load imb.: force 3.7% Step Time Lambda 24570000 491400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27353e+03 1.18448e+04 1.48301e+01 6.02233e+01 -8.95060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42731e+04 -1.50068e+04 -1.23593e+05 3.10362e+04 -9.25563e+04 Temperature Pressure (bar) Constr. rmsd 3.03972e+02 4.82051e+01 1.84839e-04 DD step 24574999 load imb.: force 2.2% Step Time Lambda 24575000 491500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17348e+03 1.17841e+04 1.13096e+01 6.14030e+01 -8.91634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.50885e+04 -1.23463e+05 3.02060e+04 -9.32572e+04 Temperature Pressure (bar) Constr. rmsd 2.95841e+02 2.91416e+01 1.88342e-04 DD step 24579999 load imb.: force 3.7% Step Time Lambda 24580000 491600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04547e+03 1.19180e+04 2.69962e+01 4.74921e+01 -8.94877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33699e+04 -1.49598e+04 -1.22779e+05 3.07046e+04 -9.20749e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 -6.41286e+01 1.96528e-04 DD step 24584999 load imb.: force 4.3% Step Time Lambda 24585000 491700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15550e+03 1.20650e+04 2.34398e+01 6.28601e+01 -8.91627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42791e+04 -1.51994e+04 -1.23334e+05 3.09085e+04 -9.24259e+04 Temperature Pressure (bar) Constr. rmsd 3.02721e+02 -1.93040e+01 1.99404e-04 DD step 24589999 load imb.: force 2.0% Step Time Lambda 24590000 491800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17052e+03 1.17502e+04 2.18259e+01 4.56299e+01 -8.93532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36950e+04 -1.49655e+04 -1.23025e+05 3.02542e+04 -9.27713e+04 Temperature Pressure (bar) Constr. rmsd 2.96313e+02 5.47736e+01 1.90757e-04 DD step 24594999 load imb.: force 2.9% Step Time Lambda 24595000 491900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08750e+03 1.19831e+04 1.60432e+01 5.13524e+01 -8.92777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40737e+04 -1.52044e+04 -1.23418e+05 3.06941e+04 -9.27238e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 -3.29280e+01 1.91242e-04 DD step 24599999 load imb.: force 3.1% Step Time Lambda 24600000 492000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20799e+03 1.20970e+04 2.80399e+01 7.84470e+01 -8.92321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40221e+04 -1.52807e+04 -1.23123e+05 3.05309e+04 -9.25925e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 2.02476e+01 1.96490e-04 DD step 24604999 load imb.: force 2.8% Step Time Lambda 24605000 492100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96764e+03 1.19767e+04 8.12222e+00 7.20976e+01 -8.95296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41274e+04 -1.49841e+04 -1.23616e+05 3.06574e+04 -9.29591e+04 Temperature Pressure (bar) Constr. rmsd 3.00262e+02 7.33226e+01 1.97803e-04 DD step 24609999 load imb.: force 1.9% Step Time Lambda 24610000 492200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17433e+03 1.18376e+04 2.81061e+01 4.34344e+01 -8.90722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40479e+04 -1.48951e+04 -1.22932e+05 3.04028e+04 -9.25289e+04 Temperature Pressure (bar) Constr. rmsd 2.97769e+02 1.43349e+01 2.04695e-04 DD step 24614999 load imb.: force 2.5% Step Time Lambda 24615000 492300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14958e+03 1.19723e+04 1.53267e+01 5.35819e+01 -8.94198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43510e+04 -1.50230e+04 -1.23603e+05 3.11227e+04 -9.24803e+04 Temperature Pressure (bar) Constr. rmsd 3.04820e+02 2.44515e+01 2.03092e-04 DD step 24619999 load imb.: force 3.2% Step Time Lambda 24620000 492400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07489e+03 1.19588e+04 7.44911e+00 5.73521e+01 -8.91104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40893e+04 -1.50890e+04 -1.23190e+05 3.03087e+04 -9.28816e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 5.37257e+01 1.97979e-04 DD step 24624999 load imb.: force 4.4% Step Time Lambda 24625000 492500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95076e+03 1.18775e+04 1.80043e+01 5.57823e+01 -8.94003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33916e+04 -1.49314e+04 -1.22821e+05 3.11232e+04 -9.16980e+04 Temperature Pressure (bar) Constr. rmsd 3.04824e+02 -3.38886e+01 2.13766e-04 DD step 24629999 load imb.: force 3.2% Step Time Lambda 24630000 492600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05170e+03 1.15224e+04 1.41386e+01 5.31662e+01 -8.95591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33523e+04 -1.47651e+04 -1.23035e+05 3.09033e+04 -9.21317e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 8.46511e+01 1.97995e-04 DD step 24634999 load imb.: force 4.0% Step Time Lambda 24635000 492700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99044e+03 1.19794e+04 1.80174e+01 6.05723e+01 -8.91819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38170e+04 -1.51207e+04 -1.23071e+05 3.04151e+04 -9.26560e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 -6.99108e+00 1.93407e-04 DD step 24639999 load imb.: force 3.1% Step Time Lambda 24640000 492800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02696e+03 1.20014e+04 2.77185e+01 5.33753e+01 -8.89484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41923e+04 -1.50751e+04 -1.23106e+05 3.07380e+04 -9.23684e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 -1.05788e+01 1.91711e-04 DD step 24644999 load imb.: force 3.0% Step Time Lambda 24645000 492900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19260e+03 1.18642e+04 1.21774e+01 7.85836e+01 -8.88209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37374e+04 -1.50454e+04 -1.22456e+05 3.07663e+04 -9.16898e+04 Temperature Pressure (bar) Constr. rmsd 3.01328e+02 4.01764e+01 1.87692e-04 DD step 24649999 load imb.: force 3.4% Step Time Lambda 24650000 493000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10296e+03 1.20825e+04 1.43286e+01 7.68394e+01 -8.96104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39605e+04 -1.51721e+04 -1.23466e+05 3.04958e+04 -9.29705e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 -5.77486e+01 1.97374e-04 DD step 24654999 load imb.: force 1.9% Step Time Lambda 24655000 493100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93714e+03 1.18301e+04 2.16215e+01 6.84503e+01 -8.94350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41986e+04 -1.49533e+04 -1.23730e+05 3.02329e+04 -9.34967e+04 Temperature Pressure (bar) Constr. rmsd 2.96105e+02 -3.69988e+01 1.93530e-04 DD step 24659999 load imb.: force 2.8% Step Time Lambda 24660000 493200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03847e+03 1.19134e+04 2.82980e+01 5.98497e+01 -8.92813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40859e+04 -1.50254e+04 -1.23353e+05 3.07630e+04 -9.25897e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 -3.88333e+01 1.93833e-04 DD step 24664999 load imb.: force 3.2% Step Time Lambda 24665000 493300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97016e+03 1.16794e+04 2.60351e+01 5.44865e+01 -8.94388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43751e+04 -1.50132e+04 -1.24097e+05 3.06248e+04 -9.34723e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 1.53457e+01 2.09717e-04 DD step 24669999 load imb.: force 2.3% Step Time Lambda 24670000 493400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87184e+03 1.19587e+04 1.60341e+01 7.29087e+01 -8.96711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40546e+04 -1.51152e+04 -1.23921e+05 3.06609e+04 -9.32605e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 -3.12302e+01 1.94766e-04 DD step 24674999 load imb.: force 3.3% Step Time Lambda 24675000 493500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91448e+03 1.18714e+04 2.20218e+01 6.93672e+01 -8.89148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41728e+04 -1.49003e+04 -1.23111e+05 3.02318e+04 -9.28789e+04 Temperature Pressure (bar) Constr. rmsd 2.96093e+02 -1.58856e+01 1.90350e-04 DD step 24679999 load imb.: force 3.4% Step Time Lambda 24680000 493600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90805e+03 1.17551e+04 1.25587e+01 7.80079e+01 -8.91012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37213e+04 -1.48605e+04 -1.22929e+05 3.06295e+04 -9.22999e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 -8.16295e+01 1.91274e-04 DD step 24684999 load imb.: force 3.2% Step Time Lambda 24685000 493700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19324e+03 1.18794e+04 1.56668e+01 6.27113e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40173e+04 -1.50210e+04 -1.23167e+05 3.01698e+04 -9.29975e+04 Temperature Pressure (bar) Constr. rmsd 2.95486e+02 -2.56134e+01 1.90237e-04 DD step 24689999 load imb.: force 3.2% Step Time Lambda 24690000 493800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04563e+03 1.19573e+04 1.23213e+01 4.99361e+01 -8.99503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41325e+04 -1.51548e+04 -1.24172e+05 3.08559e+04 -9.33165e+04 Temperature Pressure (bar) Constr. rmsd 3.02206e+02 3.37981e+01 2.06130e-04 DD step 24694999 load imb.: force 2.0% Step Time Lambda 24695000 493900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99510e+03 1.18898e+04 7.06773e+00 5.55696e+01 -8.94976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38603e+04 -1.50146e+04 -1.23425e+05 3.08692e+04 -9.25557e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 -1.30010e-01 1.96478e-04 DD step 24699999 load imb.: force 3.2% Step Time Lambda 24700000 494000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15529e+03 1.19262e+04 1.88191e+01 6.16262e+01 -8.86950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45313e+04 -1.50855e+04 -1.23150e+05 3.11543e+04 -9.19956e+04 Temperature Pressure (bar) Constr. rmsd 3.05129e+02 6.92959e+01 1.89805e-04 DD step 24704999 load imb.: force 2.1% Step Time Lambda 24705000 494100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14441e+03 1.18372e+04 2.09824e+01 5.01099e+01 -8.89392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38427e+04 -1.49330e+04 -1.22662e+05 3.09073e+04 -9.17549e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 1.22824e+02 1.97749e-04 DD step 24709999 load imb.: force 4.4% Step Time Lambda 24710000 494200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25952e+03 1.18694e+04 2.31764e+01 7.14873e+01 -8.93699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42642e+04 -1.52296e+04 -1.23640e+05 3.05821e+04 -9.30580e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 4.61034e+00 1.95860e-04 DD step 24714999 load imb.: force 3.5% Step Time Lambda 24715000 494300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08896e+03 1.18783e+04 1.79454e+01 4.98462e+01 -8.95995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38040e+04 -1.49637e+04 -1.23332e+05 3.06963e+04 -9.26359e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 6.49097e+01 1.94181e-04 DD step 24719999 load imb.: force 3.0% Step Time Lambda 24720000 494400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00377e+03 1.18687e+04 1.80766e+01 5.08618e+01 -8.94416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34087e+04 -1.49708e+04 -1.22880e+05 3.09222e+04 -9.19574e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 3.24979e+01 1.98024e-04 DD step 24724999 load imb.: force 3.4% Step Time Lambda 24725000 494500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91026e+03 1.16989e+04 3.12003e+01 5.40233e+01 -8.93016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36362e+04 -1.49128e+04 -1.23156e+05 3.06045e+04 -9.25517e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 8.35135e+00 1.99361e-04 DD step 24729999 load imb.: force 3.3% Step Time Lambda 24730000 494600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95534e+03 1.21292e+04 1.31649e+01 6.28261e+01 -8.89231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43553e+04 -1.53186e+04 -1.23436e+05 3.03373e+04 -9.30991e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 1.25759e+01 1.88795e-04 DD step 24734999 load imb.: force 4.1% Step Time Lambda 24735000 494700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05729e+03 1.22479e+04 1.16366e+01 5.60474e+01 -8.90927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51972e+04 -1.53086e+04 -1.24226e+05 3.06244e+04 -9.36012e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 3.50592e+01 2.03542e-04 DD step 24739999 load imb.: force 3.5% Step Time Lambda 24740000 494800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08836e+03 1.18264e+04 2.13382e+01 5.41885e+01 -8.93546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32309e+04 -1.49187e+04 -1.22514e+05 3.06557e+04 -9.18583e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 7.35724e+01 1.97667e-04 DD step 24744999 load imb.: force 3.5% Step Time Lambda 24745000 494900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17574e+03 1.18646e+04 2.27127e+01 7.39073e+01 -8.92298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36970e+04 -1.50903e+04 -1.22880e+05 3.08810e+04 -9.19991e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 1.99598e+01 1.93360e-04 DD step 24749999 load imb.: force 1.6% Step Time Lambda 24750000 495000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12518e+03 1.14990e+04 1.70481e+01 6.06285e+01 -8.94832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35203e+04 -1.48400e+04 -1.23142e+05 3.10016e+04 -9.21401e+04 Temperature Pressure (bar) Constr. rmsd 3.03633e+02 5.77217e+01 2.01179e-04 DD step 24754999 load imb.: force 3.1% Step Time Lambda 24755000 495100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09751e+03 1.15952e+04 7.51028e+00 7.16773e+01 -8.93599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32003e+04 -1.49296e+04 -1.22718e+05 3.04709e+04 -9.22471e+04 Temperature Pressure (bar) Constr. rmsd 2.98435e+02 -1.78885e+01 1.98343e-04 DD step 24759999 load imb.: force 5.0% Step Time Lambda 24760000 495200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05313e+03 1.19046e+04 1.18575e+01 8.19589e+01 -8.93304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36873e+04 -1.50443e+04 -1.23010e+05 3.04328e+04 -9.25777e+04 Temperature Pressure (bar) Constr. rmsd 2.98062e+02 -9.03902e+01 1.96011e-04 DD step 24764999 load imb.: force 4.6% Step Time Lambda 24765000 495300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04778e+03 1.17815e+04 5.24463e+00 6.67919e+01 -8.91437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37183e+04 -1.48532e+04 -1.22814e+05 3.06594e+04 -9.21545e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 -8.97645e+01 1.97998e-04 Writing checkpoint, step 24767885 at Sun Mar 8 00:04:23 2015 DD step 24769999 load imb.: force 2.6% Step Time Lambda 24770000 495400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00718e+03 1.19805e+04 1.59094e+01 4.91883e+01 -8.91150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39659e+04 -1.50587e+04 -1.23087e+05 3.10266e+04 -9.20604e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 1.95969e+01 1.94546e-04 DD step 24774999 load imb.: force 3.2% Step Time Lambda 24775000 495500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01837e+03 1.18106e+04 2.66284e+01 7.04909e+01 -8.95733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34055e+04 -1.48708e+04 -1.22924e+05 3.08251e+04 -9.20984e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 2.07507e+01 1.90017e-04 DD step 24779999 load imb.: force 2.7% Step Time Lambda 24780000 495600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95316e+03 1.19778e+04 1.63772e+01 6.25006e+01 -8.89621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35404e+04 -1.48606e+04 -1.22353e+05 3.04467e+04 -9.19066e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 1.97142e-01 1.99565e-04 DD step 24784999 load imb.: force 4.7% Step Time Lambda 24785000 495700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95121e+03 1.19045e+04 1.63107e+01 7.34002e+01 -8.93350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42588e+04 -1.49632e+04 -1.23612e+05 3.05386e+04 -9.30729e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 3.33265e+01 1.87222e-04 DD step 24789999 load imb.: force 1.2% Step Time Lambda 24790000 495800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06252e+03 1.19686e+04 2.44864e+01 5.15789e+01 -8.96345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35781e+04 -1.49779e+04 -1.23083e+05 3.05860e+04 -9.24972e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 -9.62985e+01 1.97783e-04 DD step 24794999 load imb.: force 3.4% Step Time Lambda 24795000 495900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93671e+03 1.19556e+04 1.93564e+01 6.33774e+01 -8.94695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35548e+04 -1.49736e+04 -1.23023e+05 3.05856e+04 -9.24372e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -4.73693e+01 1.96106e-04 DD step 24799999 load imb.: force 2.6% Step Time Lambda 24800000 496000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96779e+03 1.19906e+04 1.52153e+01 6.23579e+01 -8.86380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40421e+04 -1.50701e+04 -1.22714e+05 3.02507e+04 -9.24635e+04 Temperature Pressure (bar) Constr. rmsd 2.96279e+02 -1.91688e+01 1.99309e-04 DD step 24804999 load imb.: force 2.6% Step Time Lambda 24805000 496100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92253e+03 1.18343e+04 2.09136e+01 7.96960e+01 -8.86078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44454e+04 -1.49350e+04 -1.23131e+05 2.98145e+04 -9.33162e+04 Temperature Pressure (bar) Constr. rmsd 2.92006e+02 1.31227e+02 1.97675e-04 DD step 24809999 load imb.: force 2.2% Step Time Lambda 24810000 496200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16345e+03 1.19382e+04 2.57471e+01 6.02279e+01 -8.96593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41525e+04 -1.50876e+04 -1.23712e+05 3.04199e+04 -9.32919e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 -6.41353e+01 1.94568e-04 DD step 24814999 load imb.: force 4.2% Step Time Lambda 24815000 496300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88179e+03 1.18900e+04 1.39032e+01 5.07382e+01 -8.91914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37990e+04 -1.49912e+04 -1.23145e+05 3.05787e+04 -9.25664e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 1.07883e+02 1.98161e-04 DD step 24819999 load imb.: force 1.9% Step Time Lambda 24820000 496400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88062e+03 1.17795e+04 1.40878e+01 6.19217e+01 -8.88279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39466e+04 -1.49438e+04 -1.22982e+05 3.08738e+04 -9.21084e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 7.33587e+00 1.89996e-04 DD step 24824999 load imb.: force 2.1% Step Time Lambda 24825000 496500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17963e+03 1.17342e+04 1.66590e+01 4.40573e+01 -8.90943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39229e+04 -1.49359e+04 -1.22978e+05 3.06077e+04 -9.23708e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 5.02697e+01 1.96986e-04 DD step 24829999 load imb.: force 2.7% Step Time Lambda 24830000 496600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06833e+03 1.18339e+04 2.46035e+01 5.34216e+01 -8.89844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41706e+04 -1.50228e+04 -1.23197e+05 3.12779e+04 -9.19195e+04 Temperature Pressure (bar) Constr. rmsd 3.06339e+02 -3.90430e+00 2.09341e-04 DD step 24834999 load imb.: force 4.3% Step Time Lambda 24835000 496700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90415e+03 1.17215e+04 2.38066e+01 4.82729e+01 -8.88433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41642e+04 -1.49162e+04 -1.23226e+05 3.09199e+04 -9.23060e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 7.00284e+01 1.89254e-04 DD step 24839999 load imb.: force 2.4% Step Time Lambda 24840000 496800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04781e+03 1.16822e+04 2.59987e+01 7.37043e+01 -8.93460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33315e+04 -1.47790e+04 -1.22627e+05 3.04994e+04 -9.21274e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 3.05581e+01 2.09491e-04 DD step 24844999 load imb.: force 3.2% Step Time Lambda 24845000 496900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01749e+03 1.19299e+04 1.73589e+01 5.62640e+01 -8.90572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34961e+04 -1.48794e+04 -1.22412e+05 3.07755e+04 -9.16363e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 -1.17772e+01 1.86823e-04 DD step 24849999 load imb.: force 1.5% Step Time Lambda 24850000 497000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12622e+03 1.18739e+04 2.16252e+01 6.21883e+01 -8.96744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39637e+04 -1.51252e+04 -1.23679e+05 3.04833e+04 -9.31961e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 -7.48524e+01 2.02561e-04 DD step 24854999 load imb.: force 1.0% Step Time Lambda 24855000 497100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05922e+03 1.20523e+04 1.74990e+01 6.47789e+01 -8.99981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42787e+04 -1.51423e+04 -1.24225e+05 3.07951e+04 -9.34302e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 4.71380e+01 1.96095e-04 DD step 24859999 load imb.: force 2.2% Step Time Lambda 24860000 497200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11899e+03 1.20761e+04 1.09406e+01 7.81899e+01 -8.95932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36708e+04 -1.50690e+04 -1.23049e+05 3.03701e+04 -9.26786e+04 Temperature Pressure (bar) Constr. rmsd 2.97448e+02 -3.06415e+01 1.96027e-04 DD step 24864999 load imb.: force 1.7% Step Time Lambda 24865000 497300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05632e+03 1.16805e+04 1.31807e+01 5.41458e+01 -8.93747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40330e+04 -1.50007e+04 -1.23604e+05 3.02155e+04 -9.33888e+04 Temperature Pressure (bar) Constr. rmsd 2.95934e+02 3.71565e+01 1.96356e-04 DD step 24869999 load imb.: force 3.1% Step Time Lambda 24870000 497400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93774e+03 1.19816e+04 1.94548e+01 3.35341e+01 -8.89345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41905e+04 -1.49355e+04 -1.23088e+05 3.07331e+04 -9.23550e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -1.04866e+02 1.96624e-04 DD step 24874999 load imb.: force 3.1% Step Time Lambda 24875000 497500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06813e+03 1.20306e+04 1.96294e+01 6.67748e+01 -8.90482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.50855e+04 -1.23473e+05 3.03033e+04 -9.31698e+04 Temperature Pressure (bar) Constr. rmsd 2.96794e+02 -2.07363e+00 2.03483e-04 DD step 24879999 load imb.: force 1.7% Step Time Lambda 24880000 497600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07237e+03 1.19071e+04 1.24278e+01 4.97899e+01 -8.93422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38359e+04 -1.49660e+04 -1.23102e+05 3.09903e+04 -9.21120e+04 Temperature Pressure (bar) Constr. rmsd 3.03523e+02 8.77255e+01 2.03555e-04 DD step 24884999 load imb.: force 5.4% Step Time Lambda 24885000 497700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14340e+03 1.18714e+04 2.68826e+01 6.61766e+01 -8.89370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44201e+04 -1.50749e+04 -1.23324e+05 3.15038e+04 -9.18203e+04 Temperature Pressure (bar) Constr. rmsd 3.08551e+02 3.14523e+01 2.10753e-04 DD step 24889999 load imb.: force 4.9% Step Time Lambda 24890000 497800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90743e+03 1.18231e+04 1.52126e+01 7.30424e+01 -8.94341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33352e+04 -1.50743e+04 -1.23025e+05 3.03702e+04 -9.26546e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 3.38780e+01 1.97091e-04 DD step 24894999 load imb.: force 1.6% Step Time Lambda 24895000 497900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00313e+03 1.18277e+04 9.27118e+00 5.38448e+01 -8.94408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37689e+04 -1.49978e+04 -1.23314e+05 3.07838e+04 -9.25297e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 3.43392e+01 1.99591e-04 DD step 24899999 load imb.: force 2.9% Step Time Lambda 24900000 498000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10871e+03 1.16762e+04 1.21648e+01 7.33582e+01 -8.95204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38389e+04 -1.51193e+04 -1.23608e+05 3.09054e+04 -9.27027e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 7.50015e+01 2.00290e-04 DD step 24904999 load imb.: force 4.2% Step Time Lambda 24905000 498100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16415e+03 1.18723e+04 1.14569e+01 6.28510e+01 -8.96607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44442e+04 -1.49974e+04 -1.23992e+05 3.09146e+04 -9.30769e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 -1.77014e+01 1.97704e-04 DD step 24909999 load imb.: force 5.2% Step Time Lambda 24910000 498200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95554e+03 1.19691e+04 2.35649e+01 5.27279e+01 -8.94222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41710e+04 -1.49357e+04 -1.23528e+05 3.06336e+04 -9.28944e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 7.99027e+01 2.05124e-04 DD step 24914999 load imb.: force 3.5% Step Time Lambda 24915000 498300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07387e+03 1.19325e+04 9.85836e+00 7.56647e+01 -8.94026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40622e+04 -1.51560e+04 -1.23529e+05 3.03191e+04 -9.32099e+04 Temperature Pressure (bar) Constr. rmsd 2.96948e+02 -2.42944e+00 1.87640e-04 DD step 24919999 load imb.: force 3.4% Step Time Lambda 24920000 498400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11440e+03 1.19178e+04 1.27765e+01 4.31575e+01 -8.98367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34015e+04 -1.49668e+04 -1.23117e+05 3.09264e+04 -9.21904e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 2.24529e+01 2.04750e-04 DD step 24924999 load imb.: force 1.6% Step Time Lambda 24925000 498500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10590e+03 1.18611e+04 2.12010e+01 5.47542e+01 -8.90933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38857e+04 -1.50356e+04 -1.22972e+05 3.09126e+04 -9.20591e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 4.90388e+01 2.04182e-04 DD step 24929999 load imb.: force 1.9% Step Time Lambda 24930000 498600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97410e+03 1.19673e+04 2.06040e+01 5.61328e+01 -8.88231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38984e+04 -1.49556e+04 -1.22659e+05 3.07890e+04 -9.18700e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -4.21674e+01 1.85796e-04 DD step 24934999 load imb.: force 2.0% Step Time Lambda 24935000 498700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06741e+03 1.16425e+04 8.45876e+00 6.50889e+01 -8.90144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35062e+04 -1.48714e+04 -1.22608e+05 3.09333e+04 -9.16752e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 2.94252e+01 1.95250e-04 DD step 24939999 load imb.: force 4.5% Step Time Lambda 24940000 498800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85293e+03 1.19646e+04 1.10905e+01 6.36461e+01 -8.91253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41042e+04 -1.50186e+04 -1.23356e+05 3.09174e+04 -9.24385e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 1.63515e+00 1.96052e-04 DD step 24944999 load imb.: force 1.6% Step Time Lambda 24945000 498900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98078e+03 1.21512e+04 1.47545e+01 4.75029e+01 -8.90615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42822e+04 -1.51234e+04 -1.23273e+05 3.03995e+04 -9.28733e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 -1.06183e+01 1.86644e-04 DD step 24949999 load imb.: force 2.5% Step Time Lambda 24950000 499000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20689e+03 1.19888e+04 2.02604e+01 5.19931e+01 -8.89640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40632e+04 -1.51833e+04 -1.22942e+05 3.05687e+04 -9.23737e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -6.12296e+01 1.95180e-04 DD step 24954999 load imb.: force 2.6% Step Time Lambda 24955000 499100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25779e+03 1.17803e+04 9.77865e+00 7.81596e+01 -8.90877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36464e+04 -1.49817e+04 -1.22590e+05 3.04065e+04 -9.21832e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 8.57029e+01 2.03748e-04 DD step 24959999 load imb.: force 2.4% Step Time Lambda 24960000 499200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16291e+03 1.19189e+04 1.44507e+01 3.93120e+01 -8.98437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37703e+04 -1.49666e+04 -1.23445e+05 3.07407e+04 -9.27043e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 2.02206e+01 1.99702e-04 DD step 24964999 load imb.: force 3.3% Step Time Lambda 24965000 499300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85972e+03 1.18256e+04 1.63120e+01 6.29880e+01 -8.95060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43060e+04 -1.49428e+04 -1.23990e+05 3.09318e+04 -9.30583e+04 Temperature Pressure (bar) Constr. rmsd 3.02950e+02 6.15877e+00 1.97027e-04 Writing checkpoint, step 24967325 at Sun Mar 8 00:19:23 2015 DD step 24969999 load imb.: force 4.6% Step Time Lambda 24970000 499400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89122e+03 1.19306e+04 2.34128e+01 5.14044e+01 -8.89536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39005e+04 -1.50641e+04 -1.23022e+05 3.07548e+04 -9.22668e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 -8.90302e+01 2.22314e-04 DD step 24974999 load imb.: force 2.7% Step Time Lambda 24975000 499500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04398e+03 1.20879e+04 1.40572e+01 6.45985e+01 -8.88744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41116e+04 -1.49778e+04 -1.22753e+05 3.04526e+04 -9.23008e+04 Temperature Pressure (bar) Constr. rmsd 2.98256e+02 -8.45527e+01 1.89683e-04 DD step 24979999 load imb.: force 3.5% Step Time Lambda 24980000 499600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06925e+03 1.19065e+04 2.25168e+01 6.65737e+01 -8.90448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41562e+04 -1.50015e+04 -1.23138e+05 3.09658e+04 -9.21718e+04 Temperature Pressure (bar) Constr. rmsd 3.03282e+02 1.56529e+01 1.86508e-04 DD step 24984999 load imb.: force 3.0% Step Time Lambda 24985000 499700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87236e+03 1.20410e+04 1.59722e+01 5.89460e+01 -8.91967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42322e+04 -1.50785e+04 -1.23519e+05 3.05229e+04 -9.29962e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -4.32929e+01 1.97293e-04 DD step 24989999 load imb.: force 3.3% Step Time Lambda 24990000 499800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89058e+03 1.18054e+04 1.51663e+01 4.70883e+01 -8.96353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35362e+04 -1.49960e+04 -1.23409e+05 3.06764e+04 -9.27329e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -5.48679e+01 1.94933e-04 DD step 24994999 load imb.: force 2.7% Step Time Lambda 24995000 499900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07767e+03 1.19267e+04 1.84065e+01 5.12395e+01 -8.91225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38644e+04 -1.50805e+04 -1.22993e+05 2.99212e+04 -9.30722e+04 Temperature Pressure (bar) Constr. rmsd 2.93051e+02 -1.07116e+01 1.84011e-04 DD step 24999999 load imb.: force 6.7% Step Time Lambda 25000000 500000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22877e+03 1.19989e+04 1.74280e+01 6.27932e+01 -8.94044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42399e+04 -1.50689e+04 -1.23405e+05 3.05192e+04 -9.28861e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 -2.68667e+01 1.85090e-04 DD step 25004999 load imb.: force 2.9% Step Time Lambda 25005000 500100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96467e+03 1.19172e+04 3.30436e+01 6.60185e+01 -8.89349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40122e+04 -1.50323e+04 -1.22998e+05 3.06541e+04 -9.23444e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 -3.33694e+00 1.90869e-04 DD step 25009999 load imb.: force 2.7% Step Time Lambda 25010000 500200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93015e+03 1.17684e+04 1.80582e+01 5.64458e+01 -8.96879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35953e+04 -1.48262e+04 -1.23336e+05 3.02366e+04 -9.30997e+04 Temperature Pressure (bar) Constr. rmsd 2.96140e+02 1.26301e+01 1.97278e-04 DD step 25014999 load imb.: force 3.7% Step Time Lambda 25015000 500300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03229e+03 1.19602e+04 1.95196e+01 4.98829e+01 -8.95373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39838e+04 -1.50669e+04 -1.23526e+05 3.08538e+04 -9.26724e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 1.09060e+02 1.94104e-04 DD step 25019999 load imb.: force 2.8% Step Time Lambda 25020000 500400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80008e+03 1.19764e+04 2.95703e+01 5.34525e+01 -8.87027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41559e+04 -1.50690e+04 -1.23068e+05 3.07229e+04 -9.23452e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 2.51643e+01 1.97373e-04 DD step 25024999 load imb.: force 2.2% Step Time Lambda 25025000 500500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07142e+03 1.19338e+04 1.22186e+01 5.37879e+01 -8.90454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40725e+04 -1.50105e+04 -1.23057e+05 3.06982e+04 -9.23590e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 2.97476e+01 1.95078e-04 DD step 25029999 load imb.: force 2.2% Step Time Lambda 25030000 500600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10247e+03 1.18155e+04 1.40787e+01 6.31772e+01 -8.91335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42478e+04 -1.50573e+04 -1.23443e+05 3.06252e+04 -9.28182e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 -2.08826e+01 2.03386e-04 DD step 25034999 load imb.: force 1.6% Step Time Lambda 25035000 500700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11547e+03 1.17949e+04 1.00041e+01 4.38592e+01 -8.92548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35799e+04 -1.50095e+04 -1.22880e+05 3.03822e+04 -9.24977e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 4.55497e+01 1.99748e-04 DD step 25039999 load imb.: force 2.9% Step Time Lambda 25040000 500800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10509e+03 1.18358e+04 2.36946e+01 6.13009e+01 -8.91950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38100e+04 -1.49324e+04 -1.22912e+05 3.08135e+04 -9.20981e+04 Temperature Pressure (bar) Constr. rmsd 3.01791e+02 -1.04064e+01 2.02639e-04 DD step 25044999 load imb.: force 2.1% Step Time Lambda 25045000 500900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10647e+03 1.17914e+04 8.27631e+00 4.22285e+01 -8.92788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35917e+04 -1.49641e+04 -1.22886e+05 3.04236e+04 -9.24627e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 -5.31869e+01 1.90793e-04 DD step 25049999 load imb.: force 2.9% Step Time Lambda 25050000 501000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08999e+03 1.19914e+04 1.28621e+01 6.70079e+01 -8.91012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.51255e+04 -1.22948e+05 3.11121e+04 -9.18356e+04 Temperature Pressure (bar) Constr. rmsd 3.04715e+02 -5.04379e+01 2.11277e-04 DD step 25054999 load imb.: force 2.3% Step Time Lambda 25055000 501100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97283e+03 1.18213e+04 9.49054e+00 6.93959e+01 -8.95204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38871e+04 -1.50669e+04 -1.23601e+05 3.05493e+04 -9.30522e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -5.10580e+01 2.01296e-04 DD step 25059999 load imb.: force 3.6% Step Time Lambda 25060000 501200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92182e+03 1.19862e+04 2.39243e+01 7.36655e+01 -8.94860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44469e+04 -1.51747e+04 -1.24102e+05 3.00432e+04 -9.40589e+04 Temperature Pressure (bar) Constr. rmsd 2.94246e+02 4.93504e+00 1.83485e-04 DD step 25064999 load imb.: force 1.9% Step Time Lambda 25065000 501300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93973e+03 1.18322e+04 8.93550e+00 8.28658e+01 -8.91225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42224e+04 -1.49310e+04 -1.23412e+05 3.08031e+04 -9.26090e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 5.64267e+01 1.98451e-04 DD step 25069999 load imb.: force 1.9% Step Time Lambda 25070000 501400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83285e+03 1.19210e+04 1.97105e+01 4.67741e+01 -8.88336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41702e+04 -1.50254e+04 -1.23209e+05 3.09135e+04 -9.22955e+04 Temperature Pressure (bar) Constr. rmsd 3.02770e+02 3.36608e+01 1.95618e-04 DD step 25074999 load imb.: force 2.6% Step Time Lambda 25075000 501500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92993e+03 1.18731e+04 2.29529e+01 7.02360e+01 -8.88775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38663e+04 -1.50259e+04 -1.22873e+05 3.00441e+04 -9.28294e+04 Temperature Pressure (bar) Constr. rmsd 2.94255e+02 8.56245e+00 1.87905e-04 DD step 25079999 load imb.: force 3.2% Step Time Lambda 25080000 501600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15913e+03 1.17486e+04 1.95115e+01 6.28715e+01 -8.89267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36058e+04 -1.50427e+04 -1.22585e+05 3.06809e+04 -9.19040e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 4.04128e+00 1.94425e-04 DD step 25084999 load imb.: force 1.6% Step Time Lambda 25085000 501700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07064e+03 1.20430e+04 1.57671e+01 6.92608e+01 -8.96433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35616e+04 -1.50586e+04 -1.23065e+05 3.06878e+04 -9.23770e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 -1.15090e+02 2.06376e-04 DD step 25089999 load imb.: force 2.5% Step Time Lambda 25090000 501800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88405e+03 1.22002e+04 1.38395e+01 6.36451e+01 -8.91640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44780e+04 -1.52019e+04 -1.23682e+05 3.06827e+04 -9.29995e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 3.65421e+01 2.00252e-04 DD step 25094999 load imb.: force 2.6% Step Time Lambda 25095000 501900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97699e+03 1.19500e+04 2.03393e+01 5.58006e+01 -8.89080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39196e+04 -1.50909e+04 -1.22915e+05 3.06269e+04 -9.22884e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 -2.77254e+01 1.90621e-04 DD step 25099999 load imb.: force 1.7% Step Time Lambda 25100000 502000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14520e+03 1.18584e+04 1.88904e+01 6.73657e+01 -8.90046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40828e+04 -1.49852e+04 -1.22983e+05 3.07534e+04 -9.22294e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 5.86076e+01 2.02562e-04 DD step 25104999 load imb.: force 2.0% Step Time Lambda 25105000 502100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11066e+03 1.19624e+04 1.59964e+01 4.10340e+01 -8.95885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34658e+04 -1.49724e+04 -1.22897e+05 3.08201e+04 -9.20765e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 3.67989e+01 2.06144e-04 DD step 25109999 load imb.: force 3.9% Step Time Lambda 25110000 502200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89265e+03 1.19786e+04 2.81430e+01 9.52899e+01 -8.98948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37092e+04 -1.50362e+04 -1.23646e+05 3.03030e+04 -9.33427e+04 Temperature Pressure (bar) Constr. rmsd 2.96791e+02 -8.08679e+01 2.01475e-04 DD step 25114999 load imb.: force 2.7% Step Time Lambda 25115000 502300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91588e+03 1.18016e+04 1.07494e+01 5.33772e+01 -8.88602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34703e+04 -1.49085e+04 -1.22457e+05 3.02366e+04 -9.22208e+04 Temperature Pressure (bar) Constr. rmsd 2.96140e+02 6.60386e-01 1.94908e-04 DD step 25119999 load imb.: force 3.3% Step Time Lambda 25120000 502400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02460e+03 1.19768e+04 1.94827e+01 4.71849e+01 -8.95660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40629e+04 -1.49901e+04 -1.23551e+05 3.01817e+04 -9.33693e+04 Temperature Pressure (bar) Constr. rmsd 2.95603e+02 -4.48311e+01 1.87996e-04 DD step 25124999 load imb.: force 2.8% Step Time Lambda 25125000 502500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02617e+03 1.20306e+04 2.26651e+01 5.72568e+01 -8.92914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46924e+04 -1.51138e+04 -1.23961e+05 3.01590e+04 -9.38020e+04 Temperature Pressure (bar) Constr. rmsd 2.95380e+02 1.36000e+02 1.92840e-04 DD step 25129999 load imb.: force 1.7% Step Time Lambda 25130000 502600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95512e+03 1.19291e+04 1.84305e+01 4.72250e+01 -8.89524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.50354e+04 -1.23484e+05 3.08966e+04 -9.25872e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 2.80425e+01 1.91220e-04 DD step 25134999 load imb.: force 0.7% Step Time Lambda 25135000 502700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14891e+03 1.18325e+04 1.73540e+01 4.80924e+01 -8.99008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40149e+04 -1.50066e+04 -1.23875e+05 3.04236e+04 -9.34518e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 3.61663e+01 1.95352e-04 DD step 25139999 load imb.: force 2.2% Step Time Lambda 25140000 502800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97760e+03 1.17815e+04 1.70623e+01 6.34801e+01 -8.96878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31962e+04 -1.50637e+04 -1.23108e+05 3.07348e+04 -9.23732e+04 Temperature Pressure (bar) Constr. rmsd 3.01020e+02 -3.78757e+01 1.96156e-04 DD step 25144999 load imb.: force 1.9% Step Time Lambda 25145000 502900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05918e+03 1.17943e+04 2.83870e+01 5.59035e+01 -8.89695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34602e+04 -1.49203e+04 -1.22412e+05 3.04682e+04 -9.19441e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 -1.20089e+00 1.94103e-04 DD step 25149999 load imb.: force 2.1% Step Time Lambda 25150000 503000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01449e+03 1.21759e+04 1.58654e+01 7.70441e+01 -8.93923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38764e+04 -1.51404e+04 -1.23126e+05 3.06929e+04 -9.24329e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 -7.39933e+01 1.89527e-04 DD step 25154999 load imb.: force 2.1% Step Time Lambda 25155000 503100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12067e+03 1.18985e+04 1.02775e+01 5.77518e+01 -8.96321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40948e+04 -1.50379e+04 -1.23678e+05 3.03309e+04 -9.33467e+04 Temperature Pressure (bar) Constr. rmsd 2.97064e+02 1.37856e+01 1.82388e-04 DD step 25159999 load imb.: force 2.5% Step Time Lambda 25160000 503200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03661e+03 1.20450e+04 1.89669e+01 5.81155e+01 -8.88137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38667e+04 -1.51061e+04 -1.22628e+05 3.08345e+04 -9.17933e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -8.19823e+01 1.96004e-04 DD step 25164999 load imb.: force 3.6% Step Time Lambda 25165000 503300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85564e+03 1.19890e+04 1.67862e+01 6.34464e+01 -8.89748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41223e+04 -1.50643e+04 -1.23237e+05 3.06140e+04 -9.26225e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 -5.58629e+01 2.06850e-04 Writing checkpoint, step 25167070 at Sun Mar 8 00:34:23 2015 DD step 25169999 load imb.: force 4.4% Step Time Lambda 25170000 503400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11472e+03 1.18775e+04 1.56668e+01 4.96594e+01 -8.94050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39655e+04 -1.50961e+04 -1.23409e+05 3.02703e+04 -9.31389e+04 Temperature Pressure (bar) Constr. rmsd 2.96470e+02 7.23835e+01 1.96382e-04 DD step 25174999 load imb.: force 2.0% Step Time Lambda 25175000 503500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99854e+03 1.19911e+04 1.89969e+01 5.67416e+01 -8.98721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36377e+04 -1.50908e+04 -1.23535e+05 3.04168e+04 -9.31183e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 -7.77786e+00 1.97523e-04 DD step 25179999 load imb.: force 4.2% Step Time Lambda 25180000 503600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23501e+03 1.17995e+04 1.49390e+01 5.21735e+01 -8.94426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39369e+04 -1.50837e+04 -1.23362e+05 3.06584e+04 -9.27032e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 5.29417e+01 2.00587e-04 DD step 25184999 load imb.: force 2.6% Step Time Lambda 25185000 503700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95212e+03 1.20095e+04 1.54831e+01 6.02490e+01 -8.99015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34186e+04 -1.48376e+04 -1.23120e+05 3.05196e+04 -9.26008e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -1.00523e+02 1.96772e-04 DD step 25189999 load imb.: force 2.8% Step Time Lambda 25190000 503800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92258e+03 1.19448e+04 2.34758e+01 6.08949e+01 -8.93506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.49513e+04 -1.23716e+05 3.06263e+04 -9.30899e+04 Temperature Pressure (bar) Constr. rmsd 2.99958e+02 5.36527e+01 2.08887e-04 DD step 25194999 load imb.: force 4.5% Step Time Lambda 25195000 503900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20882e+03 1.19968e+04 2.74150e+01 6.36418e+01 -8.93893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43674e+04 -1.52487e+04 -1.23709e+05 3.07566e+04 -9.29522e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 -3.44520e+01 2.01624e-04 DD step 25199999 load imb.: force 4.2% Step Time Lambda 25200000 504000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22718e+03 1.19158e+04 1.17173e+01 6.59445e+01 -8.96628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42359e+04 -1.50102e+04 -1.23688e+05 3.05982e+04 -9.30901e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 3.34172e+01 1.97223e-04 DD step 25204999 load imb.: force 1.6% Step Time Lambda 25205000 504100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95624e+03 1.18727e+04 1.76606e+01 6.11108e+01 -8.90055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38909e+04 -1.49624e+04 -1.22951e+05 3.06192e+04 -9.23320e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 4.95445e+01 1.99969e-04 DD step 25209999 load imb.: force 5.5% Step Time Lambda 25210000 504200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22225e+03 1.21092e+04 1.98755e+01 5.93866e+01 -8.88316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44535e+04 -1.50807e+04 -1.22955e+05 3.11473e+04 -9.18078e+04 Temperature Pressure (bar) Constr. rmsd 3.05060e+02 -1.57373e+01 1.92987e-04 DD step 25214999 load imb.: force 2.1% Step Time Lambda 25215000 504300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83638e+03 1.18209e+04 2.30922e+01 6.91794e+01 -8.90376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36350e+04 -1.48907e+04 -1.22814e+05 3.05880e+04 -9.22258e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 1.20273e+01 1.92793e-04 DD step 25219999 load imb.: force 2.4% Step Time Lambda 25220000 504400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09864e+03 1.18572e+04 1.16328e+01 6.18578e+01 -8.88070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41556e+04 -1.52641e+04 -1.23197e+05 3.07744e+04 -9.24230e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 -1.89013e+00 1.93086e-04 DD step 25224999 load imb.: force 3.5% Step Time Lambda 25225000 504500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01155e+03 1.19106e+04 2.18946e+01 4.96441e+01 -8.94609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39999e+04 -1.49218e+04 -1.23389e+05 3.09805e+04 -9.24082e+04 Temperature Pressure (bar) Constr. rmsd 3.03427e+02 3.36432e+01 1.88759e-04 DD step 25229999 load imb.: force 2.4% Step Time Lambda 25230000 504600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99981e+03 1.17551e+04 1.14055e+01 5.13601e+01 -8.94118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39201e+04 -1.49346e+04 -1.23449e+05 3.06152e+04 -9.28335e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 -7.19384e+01 1.98228e-04 DD step 25234999 load imb.: force 3.3% Step Time Lambda 25235000 504700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07913e+03 1.18925e+04 1.09662e+01 5.88039e+01 -8.94908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40157e+04 -1.50084e+04 -1.23474e+05 3.04471e+04 -9.30264e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 -7.26198e+00 1.91988e-04 DD step 25239999 load imb.: force 1.5% Step Time Lambda 25240000 504800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94376e+03 1.19042e+04 1.47347e+01 3.84343e+01 -8.94377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41756e+04 -1.50077e+04 -1.23720e+05 3.08981e+04 -9.28217e+04 Temperature Pressure (bar) Constr. rmsd 3.02620e+02 -9.49160e+01 2.06051e-04 DD step 25244999 load imb.: force 1.6% Step Time Lambda 25245000 504900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90649e+03 1.20054e+04 2.61636e+01 6.30734e+01 -8.91032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47606e+04 -1.51402e+04 -1.24003e+05 3.05754e+04 -9.34275e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 -1.16140e+01 2.05501e-04 DD step 25249999 load imb.: force 4.1% Step Time Lambda 25250000 505000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11671e+03 1.19306e+04 1.38783e+01 6.04342e+01 -8.96182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38613e+04 -1.51647e+04 -1.23523e+05 3.06947e+04 -9.28280e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 -3.22689e+01 1.90721e-04 DD step 25254999 load imb.: force 3.1% Step Time Lambda 25255000 505100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91188e+03 1.21474e+04 1.40149e+01 5.58235e+01 -8.95746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38568e+04 -1.51278e+04 -1.23430e+05 3.04170e+04 -9.30130e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 3.34938e+01 2.00309e-04 DD step 25259999 load imb.: force 1.6% Step Time Lambda 25260000 505200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01708e+03 1.18132e+04 1.53633e+01 7.91220e+01 -8.93776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38456e+04 -1.50444e+04 -1.23343e+05 3.06029e+04 -9.27400e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 5.15774e+01 2.07645e-04 DD step 25264999 load imb.: force 3.8% Step Time Lambda 25265000 505300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90901e+03 1.18363e+04 1.68115e+01 5.06217e+01 -8.94327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41701e+04 -1.49870e+04 -1.23777e+05 3.08576e+04 -9.29194e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 5.17230e+01 2.01273e-04 DD step 25269999 load imb.: force 2.2% Step Time Lambda 25270000 505400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10323e+03 1.19711e+04 2.44257e+01 1.00044e+02 -8.90958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41398e+04 -1.50822e+04 -1.23119e+05 3.07552e+04 -9.23638e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 -7.30747e+01 1.87823e-04 DD step 25274999 load imb.: force 2.9% Step Time Lambda 25275000 505500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04173e+03 1.20248e+04 1.90815e+01 7.30410e+01 -8.92260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41985e+04 -1.51580e+04 -1.23424e+05 3.08970e+04 -9.25269e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 5.35093e+01 1.97760e-04 DD step 25279999 load imb.: force 2.0% Step Time Lambda 25280000 505600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17092e+03 1.19717e+04 7.98896e+00 5.87862e+01 -8.94456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39023e+04 -1.50724e+04 -1.23211e+05 3.05721e+04 -9.26389e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -9.55452e+00 1.95036e-04 DD step 25284999 load imb.: force 2.8% Step Time Lambda 25285000 505700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12099e+03 1.19519e+04 2.14899e+01 6.21707e+01 -8.94234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41199e+04 -1.50236e+04 -1.23410e+05 3.11934e+04 -9.22169e+04 Temperature Pressure (bar) Constr. rmsd 3.05512e+02 -4.72900e+01 2.02700e-04 DD step 25289999 load imb.: force 2.8% Step Time Lambda 25290000 505800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16328e+03 1.19843e+04 5.09904e+00 5.51488e+01 -8.96662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39304e+04 -1.50741e+04 -1.23463e+05 3.04374e+04 -9.30254e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 -5.74789e+01 1.84376e-04 DD step 25294999 load imb.: force 1.8% Step Time Lambda 25295000 505900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13504e+03 1.19325e+04 1.61667e+01 5.21591e+01 -8.90091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48801e+04 -1.51000e+04 -1.23853e+05 3.07389e+04 -9.31145e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 1.15462e+02 1.95523e-04 DD step 25299999 load imb.: force 3.2% Step Time Lambda 25300000 506000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98543e+03 1.20538e+04 1.83195e+01 4.66009e+01 -8.96732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41655e+04 -1.52075e+04 -1.23942e+05 3.09461e+04 -9.29959e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 4.19435e+01 1.91122e-04 DD step 25304999 load imb.: force 1.8% Step Time Lambda 25305000 506100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06406e+03 1.19671e+04 1.97581e+01 6.27666e+01 -8.92907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39171e+04 -1.50402e+04 -1.23134e+05 3.06842e+04 -9.24502e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 1.07454e+01 2.00247e-04 DD step 25309999 load imb.: force 1.7% Step Time Lambda 25310000 506200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00764e+03 1.17592e+04 1.56530e+01 7.05845e+01 -8.92134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37885e+04 -1.49928e+04 -1.23142e+05 3.08584e+04 -9.22832e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 5.81258e+01 2.09030e-04 DD step 25314999 load imb.: force 3.5% Step Time Lambda 25315000 506300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04147e+03 1.19372e+04 1.95488e+01 5.98850e+01 -8.89995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39585e+04 -1.50012e+04 -1.22901e+05 3.03845e+04 -9.25166e+04 Temperature Pressure (bar) Constr. rmsd 2.97589e+02 2.99140e+00 2.08512e-04 DD step 25319999 load imb.: force 3.2% Step Time Lambda 25320000 506400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88972e+03 1.21350e+04 1.45871e+01 5.97736e+01 -8.94468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39284e+04 -1.49799e+04 -1.23256e+05 3.04964e+04 -9.27596e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 2.34047e+01 1.94349e-04 DD step 25324999 load imb.: force 3.6% Step Time Lambda 25325000 506500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03199e+03 1.19889e+04 1.34863e+01 5.73030e+01 -8.91610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42673e+04 -1.49384e+04 -1.23275e+05 3.03179e+04 -9.29572e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 -1.71431e+01 1.88583e-04 DD step 25329999 load imb.: force 2.7% Step Time Lambda 25330000 506600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06707e+03 1.19183e+04 1.93567e+01 5.27262e+01 -8.95642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40267e+04 -1.50615e+04 -1.23595e+05 3.08452e+04 -9.27498e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 2.83834e+00 2.01379e-04 DD step 25334999 load imb.: force 2.0% Step Time Lambda 25335000 506700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16328e+03 1.19530e+04 9.64548e+00 7.13363e+01 -8.92425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39934e+04 -1.51260e+04 -1.23165e+05 3.07423e+04 -9.24224e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 -5.92569e+01 2.02489e-04 DD step 25339999 load imb.: force 2.1% Step Time Lambda 25340000 506800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11501e+03 1.18240e+04 1.20318e+01 6.81637e+01 -8.90194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38935e+04 -1.49748e+04 -1.22868e+05 3.06659e+04 -9.22026e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 8.00180e+01 1.88020e-04 DD step 25344999 load imb.: force 2.1% Step Time Lambda 25345000 506900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95524e+03 1.19582e+04 1.28944e+01 4.04032e+01 -8.90221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44050e+04 -1.50774e+04 -1.23538e+05 3.03716e+04 -9.31660e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 9.73768e+00 1.87477e-04 DD step 25349999 load imb.: force 2.2% Step Time Lambda 25350000 507000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11258e+03 1.19113e+04 1.30964e+01 5.59746e+01 -8.96510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39494e+04 -1.50804e+04 -1.23588e+05 3.04833e+04 -9.31046e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 4.59818e+01 1.86656e-04 DD step 25354999 load imb.: force 0.7% Step Time Lambda 25355000 507100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27012e+03 1.19783e+04 1.79314e+01 4.93070e+01 -8.96006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39403e+04 -1.51481e+04 -1.23373e+05 3.03976e+04 -9.29758e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -1.03303e+01 1.86402e-04 DD step 25359999 load imb.: force 3.7% Step Time Lambda 25360000 507200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13454e+03 1.19705e+04 4.03584e+01 4.99613e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39877e+04 -1.50504e+04 -1.23055e+05 3.04906e+04 -9.25641e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 -1.59616e+01 1.99402e-04 DD step 25364999 load imb.: force 1.7% Step Time Lambda 25365000 507300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05561e+03 1.19019e+04 1.63248e+01 4.80258e+01 -8.90614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40558e+04 -1.50020e+04 -1.23097e+05 3.06359e+04 -9.24615e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 8.01301e+01 1.97500e-04 Writing checkpoint, step 25366785 at Sun Mar 8 00:49:23 2015 DD step 25369999 load imb.: force 1.4% Step Time Lambda 25370000 507400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01786e+03 1.18413e+04 1.49311e+01 4.39821e+01 -8.91378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34672e+04 -1.49572e+04 -1.22644e+05 3.03995e+04 -9.22447e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 2.08211e+01 1.87612e-04 DD step 25374999 load imb.: force 1.2% Step Time Lambda 25375000 507500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20015e+03 1.19112e+04 1.41708e+01 7.45640e+01 -8.90296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37354e+04 -1.48670e+04 -1.22432e+05 3.07412e+04 -9.16907e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 -6.09510e+00 2.02101e-04 DD step 25379999 load imb.: force 2.9% Step Time Lambda 25380000 507600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98769e+03 1.18264e+04 1.65022e+01 4.74491e+01 -8.94469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36676e+04 -1.49639e+04 -1.23200e+05 3.12592e+04 -9.19413e+04 Temperature Pressure (bar) Constr. rmsd 3.06156e+02 2.60439e+01 2.02035e-04 DD step 25384999 load imb.: force 1.8% Step Time Lambda 25385000 507700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17955e+03 1.18648e+04 1.50806e+01 6.20622e+01 -8.89268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41266e+04 -1.49418e+04 -1.22874e+05 3.03704e+04 -9.25033e+04 Temperature Pressure (bar) Constr. rmsd 2.97451e+02 1.11473e+02 1.97558e-04 DD step 25389999 load imb.: force 2.2% Step Time Lambda 25390000 507800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03887e+03 1.21212e+04 1.41594e+01 5.77752e+01 -8.92746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44192e+04 -1.51819e+04 -1.23644e+05 3.07335e+04 -9.29101e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 5.14006e+01 1.98826e-04 DD step 25394999 load imb.: force 2.4% Step Time Lambda 25395000 507900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06228e+03 1.18268e+04 1.29447e+01 5.50736e+01 -8.91002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38056e+04 -1.49248e+04 -1.22874e+05 3.05717e+04 -9.23018e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 -3.01519e+01 1.99457e-04 DD step 25399999 load imb.: force 1.9% Step Time Lambda 25400000 508000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18496e+03 1.17622e+04 1.67037e+01 4.85520e+01 -8.92146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42787e+04 -1.50158e+04 -1.23497e+05 3.10252e+04 -9.24714e+04 Temperature Pressure (bar) Constr. rmsd 3.03865e+02 8.42838e+01 2.07828e-04 DD step 25404999 load imb.: force 1.0% Step Time Lambda 25405000 508100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94212e+03 1.20605e+04 1.22459e+01 4.86996e+01 -8.95546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38453e+04 -1.50175e+04 -1.23354e+05 3.04907e+04 -9.28631e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -6.73879e+01 2.00788e-04 DD step 25409999 load imb.: force 4.7% Step Time Lambda 25410000 508200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03336e+03 1.19269e+04 2.12599e+01 8.13790e+01 -8.94755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41628e+04 -1.49950e+04 -1.23570e+05 3.08299e+04 -9.27405e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 5.08201e+01 2.03235e-04 DD step 25414999 load imb.: force 4.8% Step Time Lambda 25415000 508300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17644e+03 1.19781e+04 6.35901e+00 4.85184e+01 -8.96266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41146e+04 -1.50070e+04 -1.23539e+05 3.08489e+04 -9.26899e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 -4.41496e+01 1.98138e-04 DD step 25419999 load imb.: force 2.5% Step Time Lambda 25420000 508400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05510e+03 1.19533e+04 1.13338e+01 4.32061e+01 -8.90797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40213e+04 -1.50917e+04 -1.23130e+05 3.02466e+04 -9.28833e+04 Temperature Pressure (bar) Constr. rmsd 2.96238e+02 -6.90031e+01 1.96694e-04 DD step 25424999 load imb.: force 2.9% Step Time Lambda 25425000 508500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86976e+03 1.16710e+04 1.51284e+01 3.96083e+01 -8.87688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42442e+04 -1.48397e+04 -1.23257e+05 3.06808e+04 -9.25764e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 1.07390e+02 1.89321e-04 DD step 25429999 load imb.: force 2.1% Step Time Lambda 25430000 508600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92891e+03 1.17255e+04 2.59587e+01 6.99520e+01 -8.88242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38660e+04 -1.50075e+04 -1.22947e+05 3.03501e+04 -9.25973e+04 Temperature Pressure (bar) Constr. rmsd 2.97252e+02 3.58507e+01 1.96969e-04 DD step 25434999 load imb.: force 2.6% Step Time Lambda 25435000 508700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13323e+03 1.19817e+04 1.83995e+01 6.77080e+01 -8.90629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39461e+04 -1.52577e+04 -1.23066e+05 3.06328e+04 -9.24330e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 -1.29486e+02 1.99302e-04 DD step 25439999 load imb.: force 1.7% Step Time Lambda 25440000 508800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02279e+03 1.20821e+04 1.60895e+01 5.48484e+01 -8.90554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44102e+04 -1.50308e+04 -1.23321e+05 3.06337e+04 -9.26869e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 -5.05488e+01 1.96890e-04 DD step 25444999 load imb.: force 2.8% Step Time Lambda 25445000 508900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02767e+03 1.18172e+04 1.26455e+01 7.15462e+01 -8.88271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.50190e+04 -1.23405e+05 3.06128e+04 -9.27918e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 -8.03891e+00 1.92884e-04 DD step 25449999 load imb.: force 2.8% Step Time Lambda 25450000 509000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14247e+03 1.19691e+04 2.37861e+01 8.30143e+01 -8.90596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38973e+04 -1.51745e+04 -1.22913e+05 3.09512e+04 -9.19618e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 1.67815e+02 2.04335e-04 DD step 25454999 load imb.: force 2.8% Step Time Lambda 25455000 509100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99650e+03 1.16290e+04 8.78314e+00 5.74297e+01 -8.95701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35494e+04 -1.50269e+04 -1.23455e+05 3.05553e+04 -9.28995e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 -4.53327e+01 2.01466e-04 DD step 25459999 load imb.: force 4.2% Step Time Lambda 25460000 509200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19618e+03 1.17139e+04 1.94438e+01 4.27627e+01 -8.90191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35078e+04 -1.50243e+04 -1.22579e+05 3.01999e+04 -9.23790e+04 Temperature Pressure (bar) Constr. rmsd 2.95781e+02 -1.27999e+01 2.02050e-04 DD step 25464999 load imb.: force 3.0% Step Time Lambda 25465000 509300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10714e+03 1.17695e+04 1.08921e+01 5.06946e+01 -8.95910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40577e+04 -1.49162e+04 -1.23627e+05 3.04167e+04 -9.32099e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 5.45889e-01 1.92037e-04 DD step 25469999 load imb.: force 4.0% Step Time Lambda 25470000 509400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89452e+03 1.18861e+04 1.53007e+01 5.32399e+01 -8.89898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36645e+04 -1.49439e+04 -1.22749e+05 3.03710e+04 -9.23781e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 5.98245e+00 2.04027e-04 DD step 25474999 load imb.: force 1.8% Step Time Lambda 25475000 509500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83027e+03 1.18501e+04 1.99537e+01 4.37825e+01 -8.96928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41453e+04 -1.49324e+04 -1.24026e+05 3.07428e+04 -9.32836e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 8.38974e+01 1.94210e-04 DD step 25479999 load imb.: force 3.0% Step Time Lambda 25480000 509600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06706e+03 1.18802e+04 1.25860e+01 5.55115e+01 -8.95403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36665e+04 -1.49036e+04 -1.23095e+05 3.02404e+04 -9.28547e+04 Temperature Pressure (bar) Constr. rmsd 2.96178e+02 -3.41096e+01 1.97775e-04 DD step 25484999 load imb.: force 3.2% Step Time Lambda 25485000 509700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08825e+03 1.19164e+04 2.10208e+01 6.55145e+01 -8.97161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38597e+04 -1.50553e+04 -1.23540e+05 3.10415e+04 -9.24984e+04 Temperature Pressure (bar) Constr. rmsd 3.04023e+02 -8.72008e+00 2.00787e-04 DD step 25489999 load imb.: force 2.7% Step Time Lambda 25490000 509800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81062e+03 1.17842e+04 2.10381e+01 5.42360e+01 -8.92631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38205e+04 -1.48491e+04 -1.23263e+05 3.01907e+04 -9.30720e+04 Temperature Pressure (bar) Constr. rmsd 2.95691e+02 4.64887e+01 1.94102e-04 DD step 25494999 load imb.: force 2.0% Step Time Lambda 25495000 509900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03229e+03 1.18901e+04 2.15020e+01 7.51241e+01 -8.89984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36878e+04 -1.47879e+04 -1.22455e+05 3.05284e+04 -9.19267e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 -7.53016e+01 1.87928e-04 DD step 25499999 load imb.: force 2.2% Step Time Lambda 25500000 510000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19126e+03 1.20346e+04 2.30709e+01 6.01798e+01 -8.95591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40874e+04 -1.51168e+04 -1.23454e+05 3.04046e+04 -9.30497e+04 Temperature Pressure (bar) Constr. rmsd 2.97786e+02 -6.37167e+01 1.99240e-04 DD step 25504999 load imb.: force 2.6% Step Time Lambda 25505000 510100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16677e+03 1.19792e+04 1.43225e+01 5.70805e+01 -8.95264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40883e+04 -1.50480e+04 -1.23445e+05 3.07260e+04 -9.27193e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 -8.37861e+01 1.94223e-04 DD step 25509999 load imb.: force 0.8% Step Time Lambda 25510000 510200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04889e+03 1.19752e+04 1.27051e+01 6.32149e+01 -8.86874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40864e+04 -1.50523e+04 -1.22726e+05 3.07696e+04 -9.19565e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 -4.55531e+01 1.93635e-04 DD step 25514999 load imb.: force 2.0% Step Time Lambda 25515000 510300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04839e+03 1.18267e+04 2.20095e+01 7.07321e+01 -8.93048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37439e+04 -1.49403e+04 -1.23021e+05 3.07469e+04 -9.22743e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 1.77058e+00 1.98685e-04 DD step 25519999 load imb.: force 3.4% Step Time Lambda 25520000 510400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12936e+03 1.16890e+04 8.01509e+00 5.29661e+01 -8.92414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35892e+04 -1.50822e+04 -1.23033e+05 3.08428e+04 -9.21907e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 -1.53867e+01 1.99884e-04 DD step 25524999 load imb.: force 2.3% Step Time Lambda 25525000 510500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03126e+03 1.18010e+04 1.80653e+01 4.53420e+01 -8.96561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31512e+04 -1.48643e+04 -1.22776e+05 3.00496e+04 -9.27263e+04 Temperature Pressure (bar) Constr. rmsd 2.94309e+02 -1.34649e+01 1.93670e-04 DD step 25529999 load imb.: force 2.8% Step Time Lambda 25530000 510600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01266e+03 1.19822e+04 2.07525e+01 5.97331e+01 -8.90719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41735e+04 -1.50230e+04 -1.23193e+05 3.02638e+04 -9.29292e+04 Temperature Pressure (bar) Constr. rmsd 2.96407e+02 -6.60064e+01 1.97969e-04 DD step 25534999 load imb.: force 2.2% Step Time Lambda 25535000 510700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22860e+03 1.19250e+04 1.98345e+01 4.57042e+01 -9.01657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36048e+04 -1.49951e+04 -1.23546e+05 3.05863e+04 -9.29601e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 -4.82840e+01 2.06823e-04 DD step 25539999 load imb.: force 3.0% Step Time Lambda 25540000 510800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84140e+03 1.17109e+04 2.05462e+01 6.47171e+01 -8.89776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34686e+04 -1.48488e+04 -1.22657e+05 3.10165e+04 -9.16409e+04 Temperature Pressure (bar) Constr. rmsd 3.03779e+02 -4.37509e+01 1.94871e-04 DD step 25544999 load imb.: force 3.2% Step Time Lambda 25545000 510900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94182e+03 1.19299e+04 1.05588e+01 5.50932e+01 -8.85186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41938e+04 -1.50365e+04 -1.22812e+05 3.04851e+04 -9.23265e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 6.03125e+01 1.89728e-04 DD step 25549999 load imb.: force 1.5% Step Time Lambda 25550000 511000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90927e+03 1.19791e+04 1.37886e+01 4.89111e+01 -8.94477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.49752e+04 -1.23521e+05 3.04200e+04 -9.31014e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 8.39705e+01 1.83299e-04 DD step 25554999 load imb.: force 3.2% Step Time Lambda 25555000 511100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16390e+03 1.16742e+04 1.68999e+01 4.70849e+01 -8.90053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39435e+04 -1.50216e+04 -1.23068e+05 2.99973e+04 -9.30710e+04 Temperature Pressure (bar) Constr. rmsd 2.93797e+02 4.89905e+01 2.02437e-04 DD step 25559999 load imb.: force 3.0% Step Time Lambda 25560000 511200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98406e+03 1.21349e+04 2.52510e+01 5.64536e+01 -8.92663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40067e+04 -1.50340e+04 -1.23106e+05 3.07556e+04 -9.23507e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 7.95440e+01 1.95487e-04 DD step 25564999 load imb.: force 1.4% Step Time Lambda 25565000 511300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19260e+03 1.21268e+04 2.00917e+01 6.12264e+01 -8.91334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42782e+04 -1.52996e+04 -1.23310e+05 3.07296e+04 -9.25809e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 2.25261e+01 1.93998e-04 Writing checkpoint, step 25566460 at Sun Mar 8 01:04:23 2015 DD step 25569999 load imb.: force 1.9% Step Time Lambda 25570000 511400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14248e+03 1.20640e+04 2.12501e+01 5.15648e+01 -8.91573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49874e+04 -1.52655e+04 -1.24131e+05 3.05045e+04 -9.36264e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 -2.41476e+01 1.96930e-04 DD step 25574999 load imb.: force 3.7% Step Time Lambda 25575000 511500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91263e+03 1.21070e+04 1.97587e+01 5.67367e+01 -8.95442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46772e+04 -1.51485e+04 -1.24274e+05 3.06275e+04 -9.36463e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 8.67793e+00 2.08262e-04 DD step 25579999 load imb.: force 1.4% Step Time Lambda 25580000 511600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31922e+03 1.17762e+04 1.20257e+01 6.22055e+01 -8.97811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39528e+04 -1.50878e+04 -1.23652e+05 3.09236e+04 -9.27284e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 1.43806e+01 1.95890e-04 DD step 25584999 load imb.: force 2.6% Step Time Lambda 25585000 511700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96712e+03 1.17936e+04 9.45920e+00 6.20138e+01 -8.96692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38732e+04 -1.49088e+04 -1.23619e+05 3.05482e+04 -9.30708e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 -4.65621e+00 1.94560e-04 DD step 25589999 load imb.: force 2.0% Step Time Lambda 25590000 511800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10768e+03 1.18785e+04 2.41668e+01 4.04295e+01 -8.93507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38043e+04 -1.50500e+04 -1.23154e+05 3.06201e+04 -9.25342e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 -3.19849e+01 1.89295e-04 DD step 25594999 load imb.: force 1.6% Step Time Lambda 25595000 511900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96346e+03 1.19972e+04 1.93439e+01 4.06561e+01 -8.92087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38777e+04 -1.49998e+04 -1.23065e+05 3.03968e+04 -9.26686e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 5.93754e+00 1.90851e-04 DD step 25599999 load imb.: force 2.2% Step Time Lambda 25600000 512000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18264e+03 1.18599e+04 1.15487e+01 5.51990e+01 -8.93383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38929e+04 -1.50882e+04 -1.23210e+05 3.02753e+04 -9.29348e+04 Temperature Pressure (bar) Constr. rmsd 2.96520e+02 6.81886e+01 1.91423e-04 DD step 25604999 load imb.: force 2.6% Step Time Lambda 25605000 512100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04153e+03 1.19181e+04 1.45684e+01 5.87481e+01 -8.94367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37487e+04 -1.49985e+04 -1.23151e+05 3.08368e+04 -9.23142e+04 Temperature Pressure (bar) Constr. rmsd 3.02019e+02 -8.43577e+00 1.93193e-04 DD step 25609999 load imb.: force 3.7% Step Time Lambda 25610000 512200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18043e+03 1.18128e+04 1.70468e+01 4.80411e+01 -8.93448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33791e+04 -1.50146e+04 -1.22680e+05 3.06236e+04 -9.20565e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 6.64202e-01 1.97957e-04 DD step 25614999 load imb.: force 2.0% Step Time Lambda 25615000 512300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21118e+03 1.19737e+04 1.84841e+01 7.55242e+01 -8.92385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36991e+04 -1.49543e+04 -1.22613e+05 3.08536e+04 -9.17593e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 -2.59161e+01 1.90743e-04 DD step 25619999 load imb.: force 3.6% Step Time Lambda 25620000 512400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81698e+03 1.16446e+04 1.43285e+01 6.41097e+01 -8.93545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39822e+04 -1.49169e+04 -1.23714e+05 3.06399e+04 -9.30737e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -3.06186e+01 1.88534e-04 DD step 25624999 load imb.: force 3.3% Step Time Lambda 25625000 512500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22159e+03 1.18190e+04 1.36811e+01 4.62987e+01 -8.95210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38576e+04 -1.51391e+04 -1.23417e+05 3.02308e+04 -9.31862e+04 Temperature Pressure (bar) Constr. rmsd 2.96084e+02 -9.02685e+01 2.00008e-04 DD step 25629999 load imb.: force 2.5% Step Time Lambda 25630000 512600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07758e+03 1.20606e+04 8.59788e+00 7.45643e+01 -8.95694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38347e+04 -1.50074e+04 -1.23190e+05 3.06462e+04 -9.25440e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 -1.28140e+02 2.04008e-04 DD step 25634999 load imb.: force 4.0% Step Time Lambda 25635000 512700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09127e+03 1.18880e+04 1.92554e+01 5.37415e+01 -8.94724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37478e+04 -1.51019e+04 -1.23270e+05 3.03650e+04 -9.29048e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 2.19027e+01 1.97676e-04 DD step 25639999 load imb.: force 1.3% Step Time Lambda 25640000 512800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98707e+03 1.18781e+04 1.38184e+01 6.82506e+01 -8.91733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36685e+04 -1.49861e+04 -1.22881e+05 3.09581e+04 -9.19227e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 2.99760e+01 2.03148e-04 DD step 25644999 load imb.: force 2.5% Step Time Lambda 25645000 512900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06021e+03 1.17531e+04 5.02291e+00 9.63171e+01 -8.91248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36741e+04 -1.50008e+04 -1.22885e+05 3.06434e+04 -9.22416e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 -2.45870e+01 1.94589e-04 DD step 25649999 load imb.: force 1.5% Step Time Lambda 25650000 513000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09030e+03 1.18259e+04 1.67869e+01 5.15067e+01 -8.96112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36718e+04 -1.50153e+04 -1.23314e+05 3.06769e+04 -9.26369e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 -2.64913e+01 1.85704e-04 DD step 25654999 load imb.: force 1.8% Step Time Lambda 25655000 513100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10282e+03 1.20745e+04 1.61062e+01 4.40660e+01 -8.91631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38453e+04 -1.50559e+04 -1.22827e+05 3.09865e+04 -9.18403e+04 Temperature Pressure (bar) Constr. rmsd 3.03485e+02 -2.30938e+01 1.93082e-04 DD step 25659999 load imb.: force 3.7% Step Time Lambda 25660000 513200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06421e+03 1.20396e+04 2.85359e+01 7.35920e+01 -8.91216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39389e+04 -1.50440e+04 -1.22899e+05 3.01918e+04 -9.27068e+04 Temperature Pressure (bar) Constr. rmsd 2.95702e+02 -3.89560e+01 1.91172e-04 DD step 25664999 load imb.: force 2.7% Step Time Lambda 25665000 513300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97176e+03 1.19889e+04 5.45791e+00 6.64385e+01 -8.90395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40330e+04 -1.49729e+04 -1.23013e+05 3.02440e+04 -9.27688e+04 Temperature Pressure (bar) Constr. rmsd 2.96213e+02 -7.73834e+01 1.95512e-04 DD step 25669999 load imb.: force 1.9% Step Time Lambda 25670000 513400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16612e+03 1.17597e+04 1.69688e+01 5.83068e+01 -8.93905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40107e+04 -1.49700e+04 -1.23370e+05 3.10973e+04 -9.22728e+04 Temperature Pressure (bar) Constr. rmsd 3.04570e+02 -6.79197e+01 1.88154e-04 DD step 25674999 load imb.: force 2.4% Step Time Lambda 25675000 513500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10222e+03 1.17500e+04 2.17041e+01 5.85738e+01 -8.92697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41118e+04 -1.49441e+04 -1.23393e+05 3.07931e+04 -9.25999e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 5.33919e+01 1.93477e-04 DD step 25679999 load imb.: force 4.2% Step Time Lambda 25680000 513600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08891e+03 1.21638e+04 2.72944e+01 7.44555e+01 -8.97375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38894e+04 -1.52912e+04 -1.23564e+05 3.05232e+04 -9.30405e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 -7.59848e+01 1.99704e-04 DD step 25684999 load imb.: force 1.7% Step Time Lambda 25685000 513700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84733e+03 1.16831e+04 1.85347e+01 4.95787e+01 -8.88771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32903e+04 -1.47874e+04 -1.22356e+05 3.04623e+04 -9.18940e+04 Temperature Pressure (bar) Constr. rmsd 2.98351e+02 1.17997e+00 1.92394e-04 DD step 25689999 load imb.: force 3.3% Step Time Lambda 25690000 513800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97165e+03 1.20674e+04 1.45371e+01 5.67195e+01 -8.92144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41732e+04 -1.50352e+04 -1.23312e+05 3.05166e+04 -9.27958e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 7.28959e+01 1.93700e-04 DD step 25694999 load imb.: force 3.9% Step Time Lambda 25695000 513900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99419e+03 1.19404e+04 2.66649e+01 4.80867e+01 -8.96210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38736e+04 -1.51130e+04 -1.23598e+05 3.02057e+04 -9.33926e+04 Temperature Pressure (bar) Constr. rmsd 2.95838e+02 -1.21314e+02 1.94906e-04 DD step 25699999 load imb.: force 3.2% Step Time Lambda 25700000 514000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12841e+03 1.18376e+04 2.00419e+01 4.60684e+01 -8.90105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42922e+04 -1.50254e+04 -1.23296e+05 3.08393e+04 -9.24567e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 -3.67433e+01 1.92930e-04 DD step 25704999 load imb.: force 2.3% Step Time Lambda 25705000 514100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08754e+03 1.20829e+04 2.15544e+01 5.36048e+01 -8.94711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39348e+04 -1.51225e+04 -1.23283e+05 3.06158e+04 -9.26671e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 7.14862e+01 2.03629e-04 DD step 25709999 load imb.: force 2.8% Step Time Lambda 25710000 514200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11952e+03 1.18656e+04 1.91819e+01 5.70323e+01 -8.91547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38121e+04 -1.49775e+04 -1.22883e+05 3.09472e+04 -9.19358e+04 Temperature Pressure (bar) Constr. rmsd 3.03100e+02 -3.09247e+01 1.92263e-04 DD step 25714999 load imb.: force 1.4% Step Time Lambda 25715000 514300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97898e+03 1.20780e+04 1.43388e+01 8.00269e+01 -8.88027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43730e+04 -1.50588e+04 -1.23083e+05 3.07660e+04 -9.23170e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 -3.38454e+01 1.96335e-04 DD step 25719999 load imb.: force 2.0% Step Time Lambda 25720000 514400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93928e+03 1.18985e+04 1.47295e+01 5.43723e+01 -8.89473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37343e+04 -1.49624e+04 -1.22737e+05 3.08501e+04 -9.18870e+04 Temperature Pressure (bar) Constr. rmsd 3.02149e+02 9.07128e+01 1.91989e-04 DD step 25724999 load imb.: force 1.9% Step Time Lambda 25725000 514500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12580e+03 1.21009e+04 1.82935e+01 5.64906e+01 -8.91572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43152e+04 -1.51569e+04 -1.23328e+05 3.09213e+04 -9.24067e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 4.24893e+01 2.09616e-04 DD step 25729999 load imb.: force 4.0% Step Time Lambda 25730000 514600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88345e+03 1.17602e+04 1.68039e+01 5.02670e+01 -8.98329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36984e+04 -1.49534e+04 -1.23774e+05 3.08986e+04 -9.28754e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 -1.76388e+01 1.99457e-04 DD step 25734999 load imb.: force 3.4% Step Time Lambda 25735000 514700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92256e+03 1.17173e+04 1.21470e+01 6.17214e+01 -8.92365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39729e+04 -1.48729e+04 -1.23369e+05 3.03043e+04 -9.30642e+04 Temperature Pressure (bar) Constr. rmsd 2.96803e+02 5.25987e+01 1.94565e-04 DD step 25739999 load imb.: force 1.9% Step Time Lambda 25740000 514800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98647e+03 1.20723e+04 1.71141e+01 6.34200e+01 -8.90913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44363e+04 -1.51801e+04 -1.23568e+05 3.05362e+04 -9.30323e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 -4.16664e+00 1.97820e-04 DD step 25744999 load imb.: force 2.5% Step Time Lambda 25745000 514900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93687e+03 1.19646e+04 2.44404e+01 5.50033e+01 -8.93019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42891e+04 -1.49884e+04 -1.23598e+05 3.09987e+04 -9.25998e+04 Temperature Pressure (bar) Constr. rmsd 3.03604e+02 6.76380e+01 1.98299e-04 DD step 25749999 load imb.: force 2.8% Step Time Lambda 25750000 515000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25808e+03 1.16162e+04 2.19030e+01 7.13694e+01 -8.93572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36119e+04 -1.50249e+04 -1.23026e+05 3.07134e+04 -9.23130e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 2.84488e+01 1.99623e-04 DD step 25754999 load imb.: force 3.1% Step Time Lambda 25755000 515100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16352e+03 1.17014e+04 1.23767e+01 6.08123e+01 -8.97261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41866e+04 -1.50820e+04 -1.24057e+05 3.04919e+04 -9.35647e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 5.81198e+01 1.95437e-04 DD step 25759999 load imb.: force 1.5% Step Time Lambda 25760000 515200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03459e+03 1.18667e+04 2.23854e+01 5.38371e+01 -8.92702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45202e+04 -1.51299e+04 -1.23943e+05 3.04411e+04 -9.35017e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 3.69783e+01 1.95248e-04 DD step 25764999 load imb.: force 3.3% Step Time Lambda 25765000 515300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06091e+03 1.17843e+04 1.96045e+01 5.48896e+01 -8.88498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36179e+04 -1.49556e+04 -1.22504e+05 3.05866e+04 -9.19169e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -6.73751e+01 1.85286e-04 Writing checkpoint, step 25766170 at Sun Mar 8 01:19:23 2015 DD step 25769999 load imb.: force 2.4% Step Time Lambda 25770000 515400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95068e+03 1.17887e+04 2.42569e+01 5.72733e+01 -8.87584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42850e+04 -1.50279e+04 -1.23250e+05 3.07445e+04 -9.25059e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 1.17208e+01 1.95633e-04 DD step 25774999 load imb.: force 1.7% Step Time Lambda 25775000 515500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08495e+03 1.18814e+04 1.68124e+01 5.41589e+01 -8.91745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39317e+04 -1.50072e+04 -1.23076e+05 3.09398e+04 -9.21362e+04 Temperature Pressure (bar) Constr. rmsd 3.03028e+02 -8.39153e+01 2.04594e-04 DD step 25779999 load imb.: force 3.5% Step Time Lambda 25780000 515600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16771e+03 1.19705e+04 1.87956e+01 7.83833e+01 -8.91849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37346e+04 -1.50450e+04 -1.22729e+05 3.06843e+04 -9.20448e+04 Temperature Pressure (bar) Constr. rmsd 3.00525e+02 7.84208e+01 1.94071e-04 DD step 25784999 load imb.: force 2.2% Step Time Lambda 25785000 515700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96518e+03 1.18589e+04 1.33531e+01 6.33144e+01 -8.91688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43886e+04 -1.49162e+04 -1.23573e+05 3.11002e+04 -9.24726e+04 Temperature Pressure (bar) Constr. rmsd 3.04599e+02 2.62342e+01 2.07565e-04 DD step 25789999 load imb.: force 4.7% Step Time Lambda 25790000 515800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28648e+03 1.16972e+04 1.75402e+01 3.92661e+01 -8.94388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39393e+04 -1.50948e+04 -1.23432e+05 3.04059e+04 -9.30265e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 1.21483e+02 1.96618e-04 DD step 25794999 load imb.: force 3.8% Step Time Lambda 25795000 515900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28656e+03 1.19218e+04 2.82466e+01 9.36297e+01 -8.94527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38367e+04 -1.50841e+04 -1.23043e+05 3.06532e+04 -9.23900e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -1.29924e+02 1.88147e-04 DD step 25799999 load imb.: force 2.0% Step Time Lambda 25800000 516000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83548e+03 1.17699e+04 2.08414e+01 6.63059e+01 -8.91234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36571e+04 -1.49183e+04 -1.23006e+05 3.03880e+04 -9.26182e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 4.29620e-01 2.01910e-04 DD step 25804999 load imb.: force 3.4% Step Time Lambda 25805000 516100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14636e+03 1.20419e+04 8.87726e+00 4.36373e+01 -8.90864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39063e+04 -1.50546e+04 -1.22807e+05 3.06699e+04 -9.21366e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 5.21910e+01 1.96518e-04 DD step 25809999 load imb.: force 3.0% Step Time Lambda 25810000 516200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24257e+03 1.20847e+04 2.36440e+01 5.90003e+01 -8.98457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37851e+04 -1.52350e+04 -1.23456e+05 3.07267e+04 -9.27292e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 -1.49017e+02 2.01144e-04 DD step 25814999 load imb.: force 1.9% Step Time Lambda 25815000 516300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03959e+03 1.18490e+04 9.91232e+00 5.35538e+01 -8.92025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38852e+04 -1.50243e+04 -1.23160e+05 3.10405e+04 -9.21195e+04 Temperature Pressure (bar) Constr. rmsd 3.04014e+02 1.25756e+01 2.05911e-04 DD step 25819999 load imb.: force 2.9% Step Time Lambda 25820000 516400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92729e+03 1.19899e+04 2.53078e+01 6.81374e+01 -8.93689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46106e+04 -1.52487e+04 -1.24217e+05 3.05722e+04 -9.36453e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 1.33638e+01 1.92232e-04 DD step 25824999 load imb.: force 1.6% Step Time Lambda 25825000 516500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09610e+03 1.17936e+04 2.98919e+01 5.33362e+01 -8.91811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38324e+04 -1.50472e+04 -1.23088e+05 3.03436e+04 -9.27441e+04 Temperature Pressure (bar) Constr. rmsd 2.97189e+02 9.92204e+01 1.85632e-04 DD step 25829999 load imb.: force 2.9% Step Time Lambda 25830000 516600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07567e+03 1.17479e+04 1.06786e+01 6.27543e+01 -8.91954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39023e+04 -1.48884e+04 -1.23089e+05 3.08514e+04 -9.22377e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 -4.82881e+01 2.00609e-04 DD step 25834999 load imb.: force 4.8% Step Time Lambda 25835000 516700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31300e+03 1.18340e+04 2.54032e+01 4.74044e+01 -8.96613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39197e+04 -1.51296e+04 -1.23491e+05 3.05616e+04 -9.29291e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 1.26828e+01 2.00089e-04 DD step 25839999 load imb.: force 3.8% Step Time Lambda 25840000 516800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03399e+03 1.17744e+04 2.38466e+01 4.69013e+01 -8.99467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38599e+04 -1.49214e+04 -1.23849e+05 3.07112e+04 -9.31376e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 -1.59182e+01 1.92015e-04 DD step 25844999 load imb.: force 1.4% Step Time Lambda 25845000 516900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84411e+03 1.19128e+04 1.49813e+01 7.36913e+01 -8.88979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45116e+04 -1.50063e+04 -1.23570e+05 3.05745e+04 -9.29958e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 6.74627e+01 1.86225e-04 DD step 25849999 load imb.: force 2.4% Step Time Lambda 25850000 517000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07801e+03 1.17315e+04 1.58706e+01 4.95959e+01 -8.89917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36596e+04 -1.50846e+04 -1.22861e+05 3.08193e+04 -9.20416e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 6.31025e+00 2.00213e-04 DD step 25854999 load imb.: force 1.2% Step Time Lambda 25855000 517100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08853e+03 1.19127e+04 1.16206e+01 6.55285e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45741e+04 -1.51730e+04 -1.24125e+05 3.10490e+04 -9.30763e+04 Temperature Pressure (bar) Constr. rmsd 3.04097e+02 -2.29033e+00 1.89612e-04 DD step 25859999 load imb.: force 2.0% Step Time Lambda 25860000 517200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14748e+03 1.18798e+04 3.21747e+01 6.22980e+01 -8.88919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45871e+04 -1.51524e+04 -1.23510e+05 3.06897e+04 -9.28200e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -2.11868e+01 1.90873e-04 DD step 25864999 load imb.: force 4.1% Step Time Lambda 25865000 517300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95033e+03 1.19070e+04 2.01105e+01 5.33007e+01 -8.94895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41179e+04 -1.50600e+04 -1.23737e+05 3.08025e+04 -9.29341e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 1.17801e+02 1.98691e-04 DD step 25869999 load imb.: force 2.3% Step Time Lambda 25870000 517400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87717e+03 1.18486e+04 2.19781e+01 5.37180e+01 -8.89842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39266e+04 -1.50700e+04 -1.23179e+05 3.10621e+04 -9.21173e+04 Temperature Pressure (bar) Constr. rmsd 3.04226e+02 3.52641e+01 1.95622e-04 DD step 25874999 load imb.: force 3.2% Step Time Lambda 25875000 517500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04637e+03 1.19205e+04 4.10192e+00 5.23391e+01 -8.89346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34444e+04 -1.50771e+04 -1.22433e+05 3.06962e+04 -9.17366e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 -5.81929e+01 2.09901e-04 DD step 25879999 load imb.: force 2.2% Step Time Lambda 25880000 517600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23369e+03 1.20028e+04 1.20015e+01 6.46485e+01 -8.94141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44516e+04 -1.49793e+04 -1.23532e+05 3.05822e+04 -9.29498e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -5.13450e+00 1.90777e-04 DD step 25884999 load imb.: force 2.1% Step Time Lambda 25885000 517700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04911e+03 1.19543e+04 1.08468e+01 5.55700e+01 -8.91355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40752e+04 -1.50885e+04 -1.23229e+05 3.04204e+04 -9.28091e+04 Temperature Pressure (bar) Constr. rmsd 2.97940e+02 1.00416e+01 2.04629e-04 DD step 25889999 load imb.: force 2.1% Step Time Lambda 25890000 517800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05468e+03 1.22391e+04 1.80034e+01 6.72921e+01 -8.93645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.52236e+04 -1.23641e+05 3.03929e+04 -9.32479e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 6.97752e+01 2.02574e-04 DD step 25894999 load imb.: force 2.5% Step Time Lambda 25895000 517900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05690e+03 1.20179e+04 2.03126e+01 5.77586e+01 -8.95081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39281e+04 -1.50644e+04 -1.23348e+05 3.09464e+04 -9.24013e+04 Temperature Pressure (bar) Constr. rmsd 3.03092e+02 3.42282e+01 1.99027e-04 DD step 25899999 load imb.: force 2.4% Step Time Lambda 25900000 518000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96216e+03 1.19998e+04 7.02428e+00 6.33444e+01 -8.97278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36139e+04 -1.50626e+04 -1.23372e+05 3.05370e+04 -9.28350e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 2.39168e+01 1.91778e-04 DD step 25904999 load imb.: force 1.8% Step Time Lambda 25905000 518100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94033e+03 1.18529e+04 1.93982e+01 6.93465e+01 -8.91718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38590e+04 -1.48011e+04 -1.22950e+05 3.07220e+04 -9.22278e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 1.21755e+02 2.08921e-04 DD step 25909999 load imb.: force 2.9% Step Time Lambda 25910000 518200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13297e+03 1.21457e+04 1.35757e+01 6.16813e+01 -8.89377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39564e+04 -1.50834e+04 -1.22624e+05 3.04878e+04 -9.21357e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 -1.33569e+02 1.92867e-04 DD step 25914999 load imb.: force 2.3% Step Time Lambda 25915000 518300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97595e+03 1.20084e+04 4.51147e+00 5.92864e+01 -8.85589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45548e+04 -1.49716e+04 -1.23037e+05 3.02934e+04 -9.27436e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 -5.89465e+01 1.95362e-04 DD step 25919999 load imb.: force 4.2% Step Time Lambda 25920000 518400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01831e+03 1.19915e+04 1.18070e+01 5.54652e+01 -8.90418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39636e+04 -1.49848e+04 -1.22913e+05 3.04979e+04 -9.24153e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 1.01865e+01 1.96041e-04 DD step 25924999 load imb.: force 2.7% Step Time Lambda 25925000 518500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03997e+03 1.18384e+04 1.15063e+01 4.95717e+01 -8.91338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35790e+04 -1.49515e+04 -1.22725e+05 3.06087e+04 -9.21162e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -1.22508e+02 1.90722e-04 DD step 25929999 load imb.: force 2.7% Step Time Lambda 25930000 518600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96181e+03 1.18451e+04 1.52259e+01 6.26530e+01 -8.95923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34139e+04 -1.48881e+04 -1.23010e+05 3.06478e+04 -9.23618e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 6.64908e+01 1.87374e-04 DD step 25934999 load imb.: force 2.1% Step Time Lambda 25935000 518700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03151e+03 1.20204e+04 1.88565e+01 7.00434e+01 -8.98169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37280e+04 -1.50768e+04 -1.23481e+05 3.07025e+04 -9.27784e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 1.24183e+01 1.94263e-04 DD step 25939999 load imb.: force 4.1% Step Time Lambda 25940000 518800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13737e+03 1.18756e+04 1.39060e+01 7.07878e+01 -8.96964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39149e+04 -1.50837e+04 -1.23597e+05 3.05773e+04 -9.30200e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 6.79965e+01 1.83655e-04 DD step 25944999 load imb.: force 2.5% Step Time Lambda 25945000 518900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97009e+03 1.20137e+04 1.19083e+01 6.08628e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36855e+04 -1.49286e+04 -1.22844e+05 3.05688e+04 -9.22755e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -4.48889e+01 2.01077e-04 DD step 25949999 load imb.: force 2.9% Step Time Lambda 25950000 519000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96877e+03 1.17861e+04 1.88671e+01 5.48974e+01 -8.92607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33465e+04 -1.48211e+04 -1.22600e+05 3.04779e+04 -9.21219e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 -8.87791e+01 1.87841e-04 DD step 25954999 load imb.: force 1.6% Step Time Lambda 25955000 519100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23531e+03 1.19618e+04 1.61855e+01 6.22432e+01 -8.91736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41779e+04 -1.51013e+04 -1.23177e+05 3.08976e+04 -9.22797e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 -5.18533e+01 2.00806e-04 DD step 25959999 load imb.: force 2.6% Step Time Lambda 25960000 519200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94488e+03 1.18488e+04 1.40631e+01 4.63053e+01 -8.93650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34686e+04 -1.50426e+04 -1.23022e+05 3.04464e+04 -9.25757e+04 Temperature Pressure (bar) Constr. rmsd 2.98195e+02 6.25776e+00 1.96116e-04 DD step 25964999 load imb.: force 4.8% Step Time Lambda 25965000 519300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04427e+03 1.18898e+04 8.45860e+00 5.55614e+01 -8.93728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34723e+04 -1.49661e+04 -1.22813e+05 3.05150e+04 -9.22981e+04 Temperature Pressure (bar) Constr. rmsd 2.98867e+02 -5.69909e+01 1.89243e-04 Writing checkpoint, step 25965680 at Sun Mar 8 01:34:23 2015 DD step 25969999 load imb.: force 2.7% Step Time Lambda 25970000 519400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31302e+03 1.18452e+04 1.83261e+01 5.98210e+01 -8.95693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37316e+04 -1.50165e+04 -1.23081e+05 3.07471e+04 -9.23339e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 1.52413e+01 1.99971e-04 DD step 25974999 load imb.: force 3.0% Step Time Lambda 25975000 519500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20109e+03 1.20257e+04 1.25982e+01 8.23605e+01 -8.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46219e+04 -1.50792e+04 -1.23418e+05 3.06847e+04 -9.27329e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 1.14467e+01 2.01734e-04 DD step 25979999 load imb.: force 4.3% Step Time Lambda 25980000 519600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21613e+03 1.18106e+04 3.81999e+01 6.54422e+01 -8.94770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39575e+04 -1.49846e+04 -1.23289e+05 3.07910e+04 -9.24977e+04 Temperature Pressure (bar) Constr. rmsd 3.01571e+02 1.42555e+01 1.93605e-04 DD step 25984999 load imb.: force 3.0% Step Time Lambda 25985000 519700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88273e+03 1.20484e+04 1.30942e+01 5.14868e+01 -8.92013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37783e+04 -1.50627e+04 -1.23047e+05 3.08591e+04 -9.21875e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 -6.75081e+01 2.06301e-04 DD step 25989999 load imb.: force 4.3% Step Time Lambda 25990000 519800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19990e+03 1.20569e+04 1.26270e+01 9.47427e+01 -8.92417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39431e+04 -1.51565e+04 -1.22977e+05 3.07882e+04 -9.21889e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 6.18680e+01 2.05441e-04 DD step 25994999 load imb.: force 3.3% Step Time Lambda 25995000 519900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05577e+03 1.16991e+04 1.59788e+01 4.93041e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46570e+04 -1.50572e+04 -1.24012e+05 3.05983e+04 -9.34135e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 1.80571e+01 1.87553e-04 DD step 25999999 load imb.: force 2.3% Step Time Lambda 26000000 520000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99673e+03 1.21201e+04 1.32642e+01 6.52519e+01 -8.92748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38056e+04 -1.50481e+04 -1.22933e+05 3.09254e+04 -9.20078e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 1.64366e+01 2.08561e-04 DD step 26004999 load imb.: force 2.1% Step Time Lambda 26005000 520100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11138e+03 1.15554e+04 1.03290e+01 5.98068e+01 -8.94791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33413e+04 -1.48482e+04 -1.22932e+05 3.07709e+04 -9.21608e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 4.22002e+01 1.94490e-04 DD step 26009999 load imb.: force 3.0% Step Time Lambda 26010000 520200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05619e+03 1.20977e+04 2.69076e+01 5.44750e+01 -8.90296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46737e+04 -1.50328e+04 -1.23501e+05 3.03026e+04 -9.31983e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 -6.84823e+01 2.01289e-04 DD step 26014999 load imb.: force 2.5% Step Time Lambda 26015000 520300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81961e+03 1.21131e+04 1.09670e+01 6.38299e+01 -8.91052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.50024e+04 -1.23268e+05 3.10416e+04 -9.22267e+04 Temperature Pressure (bar) Constr. rmsd 3.04025e+02 -1.59345e+01 2.17635e-04 DD step 26019999 load imb.: force 4.1% Step Time Lambda 26020000 520400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94664e+03 1.18674e+04 1.87223e+01 6.15912e+01 -8.95324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32328e+04 -1.49116e+04 -1.22782e+05 3.05396e+04 -9.22429e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 -4.92976e+01 1.95207e-04 DD step 26024999 load imb.: force 3.3% Step Time Lambda 26025000 520500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16723e+03 1.18140e+04 1.58586e+01 5.87785e+01 -8.92123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37446e+04 -1.49736e+04 -1.22875e+05 3.04422e+04 -9.24325e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 -4.86221e+01 1.97526e-04 DD step 26029999 load imb.: force 1.8% Step Time Lambda 26030000 520600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06777e+03 1.18901e+04 1.75924e+01 5.06763e+01 -8.94429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40146e+04 -1.49475e+04 -1.23379e+05 3.07800e+04 -9.25989e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 6.15764e+00 1.94758e-04 DD step 26034999 load imb.: force 3.6% Step Time Lambda 26035000 520700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08269e+03 1.17970e+04 2.85226e+01 6.39113e+01 -8.96803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37311e+04 -1.51226e+04 -1.23562e+05 3.04252e+04 -9.31367e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -5.48286e+01 1.96344e-04 DD step 26039999 load imb.: force 2.0% Step Time Lambda 26040000 520800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05061e+03 1.19718e+04 3.49355e+01 4.59072e+01 -8.89441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.52123e+04 -1.23541e+05 3.04636e+04 -9.30772e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -5.00893e+01 2.07099e-04 DD step 26044999 load imb.: force 2.0% Step Time Lambda 26045000 520900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10037e+03 1.18230e+04 3.21238e+01 5.94078e+01 -8.88970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44026e+04 -1.50968e+04 -1.23381e+05 3.12488e+04 -9.21326e+04 Temperature Pressure (bar) Constr. rmsd 3.06055e+02 9.70683e+01 1.94951e-04 DD step 26049999 load imb.: force 2.2% Step Time Lambda 26050000 521000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92099e+03 1.20096e+04 1.87062e+01 5.88959e+01 -8.93591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41530e+04 -1.49622e+04 -1.23466e+05 3.06058e+04 -9.28604e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 1.18652e+02 1.90875e-04 DD step 26054999 load imb.: force 2.5% Step Time Lambda 26055000 521100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95035e+03 1.17897e+04 1.57501e+01 7.70256e+01 -8.94215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35743e+04 -1.49679e+04 -1.23131e+05 3.09639e+04 -9.21669e+04 Temperature Pressure (bar) Constr. rmsd 3.03264e+02 7.01769e+01 1.97193e-04 DD step 26059999 load imb.: force 2.2% Step Time Lambda 26060000 521200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06395e+03 1.18478e+04 1.46976e+01 5.76116e+01 -9.01345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37698e+04 -1.50021e+04 -1.23922e+05 3.07741e+04 -9.31482e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 3.29188e+00 1.98611e-04 DD step 26064999 load imb.: force 3.0% Step Time Lambda 26065000 521300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95996e+03 1.18761e+04 1.25471e+01 5.48731e+01 -8.91936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39922e+04 -1.48224e+04 -1.23105e+05 3.08036e+04 -9.23012e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -1.07860e+01 2.16587e-04 DD step 26069999 load imb.: force 2.7% Step Time Lambda 26070000 521400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93537e+03 1.21775e+04 3.16428e+01 7.40286e+01 -8.89828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44180e+04 -1.50882e+04 -1.23270e+05 3.03060e+04 -9.29643e+04 Temperature Pressure (bar) Constr. rmsd 2.96821e+02 -2.33658e+01 1.93776e-04 DD step 26074999 load imb.: force 3.7% Step Time Lambda 26075000 521500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95800e+03 1.18850e+04 1.22143e+01 5.04355e+01 -8.97362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37599e+04 -1.48028e+04 -1.23393e+05 3.05873e+04 -9.28060e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 3.06860e+01 1.91368e-04 DD step 26079999 load imb.: force 3.2% Step Time Lambda 26080000 521600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02316e+03 1.19645e+04 1.49954e+01 5.41080e+01 -8.88954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41745e+04 -1.50366e+04 -1.23050e+05 3.05929e+04 -9.24568e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 -2.82762e+01 2.01376e-04 DD step 26084999 load imb.: force 2.8% Step Time Lambda 26085000 521700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97481e+03 1.20830e+04 2.03951e+01 4.83016e+01 -8.89203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40842e+04 -1.50593e+04 -1.22937e+05 3.08812e+04 -9.20561e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -4.47853e+01 1.96252e-04 DD step 26089999 load imb.: force 1.9% Step Time Lambda 26090000 521800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34516e+03 1.19354e+04 2.41607e+01 6.98422e+01 -8.92951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34212e+04 -1.51831e+04 -1.22525e+05 2.98437e+04 -9.26810e+04 Temperature Pressure (bar) Constr. rmsd 2.92293e+02 -1.58168e+01 1.99920e-04 DD step 26094999 load imb.: force 6.0% Step Time Lambda 26095000 521900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13881e+03 1.18848e+04 9.28755e+00 5.99504e+01 -8.91672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32929e+04 -1.48619e+04 -1.22229e+05 3.05014e+04 -9.17278e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 1.47852e+00 1.93054e-04 DD step 26099999 load imb.: force 1.5% Step Time Lambda 26100000 522000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08917e+03 1.17534e+04 1.72294e+01 5.43470e+01 -8.90039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37079e+04 -1.49796e+04 -1.22777e+05 3.05488e+04 -9.22286e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 2.29772e+01 1.89531e-04 DD step 26104999 load imb.: force 2.3% Step Time Lambda 26105000 522100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00289e+03 1.20395e+04 3.03885e+01 4.68632e+01 -8.92296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42554e+04 -1.51088e+04 -1.23474e+05 3.07593e+04 -9.27149e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 -3.06797e+00 1.98645e-04 DD step 26109999 load imb.: force 3.9% Step Time Lambda 26110000 522200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23643e+03 1.17852e+04 1.16364e+01 7.31959e+01 -8.87356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39550e+04 -1.50266e+04 -1.22611e+05 3.07665e+04 -9.18443e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 1.88483e+01 2.06794e-04 DD step 26114999 load imb.: force 2.4% Step Time Lambda 26115000 522300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96203e+03 1.18998e+04 1.32588e+01 6.11973e+01 -8.93886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39368e+04 -1.49596e+04 -1.23349e+05 3.02930e+04 -9.30558e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 1.57090e-01 1.99300e-04 DD step 26119999 load imb.: force 3.7% Step Time Lambda 26120000 522400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02317e+03 1.19341e+04 2.76524e+01 4.99432e+01 -8.93103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44988e+04 -1.51004e+04 -1.23875e+05 3.03408e+04 -9.35338e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 -4.03681e+01 1.95106e-04 DD step 26124999 load imb.: force 2.5% Step Time Lambda 26125000 522500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04183e+03 1.19149e+04 3.38785e+01 6.13263e+01 -8.91566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41522e+04 -1.51477e+04 -1.23404e+05 3.05676e+04 -9.28369e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 2.48987e+01 1.95131e-04 DD step 26129999 load imb.: force 0.7% Step Time Lambda 26130000 522600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05887e+03 1.20319e+04 1.54463e+01 4.66611e+01 -8.88776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40949e+04 -1.49344e+04 -1.22754e+05 3.03649e+04 -9.23890e+04 Temperature Pressure (bar) Constr. rmsd 2.97397e+02 5.78544e+01 2.06388e-04 DD step 26134999 load imb.: force 2.3% Step Time Lambda 26135000 522700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20263e+03 1.19038e+04 2.44618e+01 5.75008e+01 -8.89919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44052e+04 -1.49352e+04 -1.23144e+05 3.07200e+04 -9.24239e+04 Temperature Pressure (bar) Constr. rmsd 3.00875e+02 6.62356e+01 1.92435e-04 DD step 26139999 load imb.: force 2.8% Step Time Lambda 26140000 522800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12998e+03 1.20929e+04 1.59224e+01 7.55648e+01 -8.96303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40647e+04 -1.50723e+04 -1.23453e+05 3.09869e+04 -9.24660e+04 Temperature Pressure (bar) Constr. rmsd 3.03489e+02 -1.58486e+01 2.08182e-04 DD step 26144999 load imb.: force 3.2% Step Time Lambda 26145000 522900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07144e+03 1.21495e+04 1.44125e+01 3.46562e+01 -8.92978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43017e+04 -1.51758e+04 -1.23505e+05 2.99971e+04 -9.35081e+04 Temperature Pressure (bar) Constr. rmsd 2.93795e+02 -4.15597e+01 2.07721e-04 DD step 26149999 load imb.: force 2.8% Step Time Lambda 26150000 523000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19493e+03 1.18374e+04 1.71808e+01 5.65371e+01 -8.98260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39802e+04 -1.52389e+04 -1.23939e+05 3.08452e+04 -9.30938e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -1.12295e+01 1.97241e-04 DD step 26154999 load imb.: force 2.2% Step Time Lambda 26155000 523100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99433e+03 1.19591e+04 1.00698e+01 5.31312e+01 -8.88814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41154e+04 -1.50915e+04 -1.23072e+05 3.02674e+04 -9.28043e+04 Temperature Pressure (bar) Constr. rmsd 2.96442e+02 1.39127e-01 1.90326e-04 DD step 26159999 load imb.: force 2.8% Step Time Lambda 26160000 523200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86844e+03 1.22195e+04 1.52806e+01 9.14222e+01 -8.86184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44998e+04 -1.51816e+04 -1.23105e+05 3.03684e+04 -9.27368e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 -6.19430e+01 1.82037e-04 DD step 26164999 load imb.: force 2.3% Step Time Lambda 26165000 523300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20233e+03 1.19094e+04 8.52654e+00 8.03606e+01 -8.94510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37530e+04 -1.50633e+04 -1.23067e+05 3.05045e+04 -9.25622e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 -3.45921e+01 1.94875e-04 Writing checkpoint, step 26165065 at Sun Mar 8 01:49:23 2015 DD step 26169999 load imb.: force 5.6% Step Time Lambda 26170000 523400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03705e+03 1.19011e+04 2.20132e+01 5.60041e+01 -8.91841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37395e+04 -1.51225e+04 -1.23030e+05 3.05970e+04 -9.24331e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 1.49265e+00 1.86780e-04 DD step 26174999 load imb.: force 1.6% Step Time Lambda 26175000 523500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11280e+03 1.20788e+04 1.08588e+01 6.59264e+01 -8.93086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39427e+04 -1.50587e+04 -1.23042e+05 3.04551e+04 -9.25865e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 -1.74312e+01 1.92405e-04 DD step 26179999 load imb.: force 1.5% Step Time Lambda 26180000 523600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94289e+03 1.19749e+04 1.87082e+01 5.21590e+01 -8.94211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34905e+04 -1.50123e+04 -1.22935e+05 3.10666e+04 -9.18687e+04 Temperature Pressure (bar) Constr. rmsd 3.04270e+02 -7.68182e+01 2.09279e-04 DD step 26184999 load imb.: force 3.8% Step Time Lambda 26185000 523700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07013e+03 1.17782e+04 2.29345e+01 4.96087e+01 -8.92741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32154e+04 -1.49861e+04 -1.22555e+05 3.05380e+04 -9.20168e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -7.50016e+01 1.86279e-04 DD step 26189999 load imb.: force 3.6% Step Time Lambda 26190000 523800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93368e+03 1.20147e+04 1.16129e+01 6.05442e+01 -8.91362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39227e+04 -1.49709e+04 -1.23009e+05 3.07486e+04 -9.22607e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 -6.62527e+00 1.88254e-04 DD step 26194999 load imb.: force 2.9% Step Time Lambda 26195000 523900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11981e+03 1.20452e+04 1.58859e+01 5.60780e+01 -8.89255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41356e+04 -1.51084e+04 -1.22933e+05 3.06026e+04 -9.23299e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 8.44597e+00 1.99397e-04 DD step 26199999 load imb.: force 1.7% Step Time Lambda 26200000 524000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00510e+03 1.20047e+04 1.89627e+01 7.21050e+01 -8.95981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41842e+04 -1.50251e+04 -1.23706e+05 3.06895e+04 -9.30170e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -5.42708e+01 2.00067e-04 DD step 26204999 load imb.: force 2.9% Step Time Lambda 26205000 524100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32388e+03 1.18451e+04 1.95571e+01 4.66662e+01 -8.89747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42158e+04 -1.49049e+04 -1.22860e+05 3.07895e+04 -9.20707e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 5.45741e+01 2.04114e-04 DD step 26209999 load imb.: force 2.0% Step Time Lambda 26210000 524200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91561e+03 1.18944e+04 1.08015e+01 6.38043e+01 -8.91274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42466e+04 -1.50981e+04 -1.23587e+05 3.03561e+04 -9.32313e+04 Temperature Pressure (bar) Constr. rmsd 2.97311e+02 1.38888e+01 1.91211e-04 DD step 26214999 load imb.: force 1.9% Step Time Lambda 26215000 524300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10469e+03 1.20202e+04 2.03170e+01 5.53874e+01 -8.94141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42133e+04 -1.52459e+04 -1.23673e+05 2.99667e+04 -9.37060e+04 Temperature Pressure (bar) Constr. rmsd 2.93497e+02 4.33999e+01 1.95344e-04 DD step 26219999 load imb.: force 4.1% Step Time Lambda 26220000 524400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18059e+03 1.18853e+04 1.68951e+01 5.23151e+01 -8.88164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36452e+04 -1.50694e+04 -1.22396e+05 3.05675e+04 -9.18284e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 -1.61295e+01 1.91650e-04 DD step 26224999 load imb.: force 3.2% Step Time Lambda 26225000 524500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93489e+03 1.18658e+04 9.43086e+00 8.01484e+01 -8.89633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38560e+04 -1.49634e+04 -1.22892e+05 3.10578e+04 -9.18346e+04 Temperature Pressure (bar) Constr. rmsd 3.04184e+02 -4.39567e+01 2.03433e-04 DD step 26229999 load imb.: force 3.3% Step Time Lambda 26230000 524600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95985e+03 1.23174e+04 1.59401e+01 6.90389e+01 -8.92198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46456e+04 -1.52027e+04 -1.23706e+05 3.10326e+04 -9.26734e+04 Temperature Pressure (bar) Constr. rmsd 3.03937e+02 -1.45285e+02 1.93812e-04 DD step 26234999 load imb.: force 2.0% Step Time Lambda 26235000 524700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19746e+03 1.19180e+04 2.19061e+01 4.70270e+01 -8.95385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37018e+04 -1.50121e+04 -1.23068e+05 3.05758e+04 -9.24923e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 -6.45099e+01 1.91133e-04 DD step 26239999 load imb.: force 1.3% Step Time Lambda 26240000 524800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08493e+03 1.21770e+04 9.26435e+00 5.63496e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37652e+04 -1.50441e+04 -1.22597e+05 3.04209e+04 -9.21757e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 -3.89815e+01 1.98481e-04 DD step 26244999 load imb.: force 3.5% Step Time Lambda 26245000 524900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95315e+03 1.20527e+04 1.16260e+01 6.72576e+01 -8.87380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.50798e+04 -1.23203e+05 3.06875e+04 -9.25160e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 2.86652e+01 1.83557e-04 DD step 26249999 load imb.: force 3.3% Step Time Lambda 26250000 525000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07104e+03 1.17203e+04 8.62584e+00 5.06932e+01 -8.96338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38491e+04 -1.49985e+04 -1.23631e+05 3.03923e+04 -9.32385e+04 Temperature Pressure (bar) Constr. rmsd 2.97665e+02 -4.84029e+01 1.97816e-04 DD step 26254999 load imb.: force 3.6% Step Time Lambda 26255000 525100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92132e+03 1.18502e+04 1.74710e+01 3.66149e+01 -8.92764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41354e+04 -1.50492e+04 -1.23635e+05 3.06459e+04 -9.29894e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 -2.03252e+01 1.99175e-04 DD step 26259999 load imb.: force 5.9% Step Time Lambda 26260000 525200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00850e+03 1.20320e+04 2.84402e+01 6.99604e+01 -8.87932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45685e+04 -1.51767e+04 -1.23400e+05 3.12141e+04 -9.21855e+04 Temperature Pressure (bar) Constr. rmsd 3.05714e+02 -8.88041e+01 2.01255e-04 DD step 26264999 load imb.: force 1.5% Step Time Lambda 26265000 525300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98511e+03 1.19477e+04 7.15152e+00 7.55133e+01 -8.93855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41078e+04 -1.51035e+04 -1.23581e+05 3.10135e+04 -9.25679e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 2.21403e+01 2.09944e-04 DD step 26269999 load imb.: force 2.0% Step Time Lambda 26270000 525400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94115e+03 1.17980e+04 2.79896e+01 5.29836e+01 -8.88316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39186e+04 -1.48983e+04 -1.22828e+05 3.09711e+04 -9.18572e+04 Temperature Pressure (bar) Constr. rmsd 3.03334e+02 -2.14138e+00 2.13943e-04 DD step 26274999 load imb.: force 3.2% Step Time Lambda 26275000 525500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12870e+03 1.19728e+04 2.34014e+01 5.76329e+01 -8.94061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39560e+04 -1.50072e+04 -1.23187e+05 3.08043e+04 -9.23825e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 -3.81633e+00 2.01936e-04 DD step 26279999 load imb.: force 3.0% Step Time Lambda 26280000 525600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97052e+03 1.20418e+04 1.48235e+01 5.58438e+01 -8.93436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43265e+04 -1.51065e+04 -1.23694e+05 3.04951e+04 -9.31984e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 3.78687e+01 1.86465e-04 DD step 26284999 load imb.: force 2.1% Step Time Lambda 26285000 525700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33906e+03 1.18950e+04 1.88609e+01 6.47824e+01 -8.92257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40533e+04 -1.50594e+04 -1.23021e+05 3.01064e+04 -9.29143e+04 Temperature Pressure (bar) Constr. rmsd 2.94865e+02 1.81770e+01 1.91950e-04 DD step 26289999 load imb.: force 3.0% Step Time Lambda 26290000 525800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97332e+03 1.19836e+04 3.18753e+01 5.71492e+01 -8.92059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35370e+04 -1.51505e+04 -1.22848e+05 3.08297e+04 -9.20178e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -4.00028e+00 2.00468e-04 DD step 26294999 load imb.: force 2.9% Step Time Lambda 26295000 525900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91522e+03 1.19990e+04 2.12374e+01 5.19373e+01 -8.88382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45925e+04 -1.49268e+04 -1.23370e+05 3.05778e+04 -9.27924e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 6.82070e+01 2.06697e-04 DD step 26299999 load imb.: force 5.5% Step Time Lambda 26300000 526000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00742e+03 1.18842e+04 1.93425e+01 6.77526e+01 -8.92126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38793e+04 -1.50163e+04 -1.23130e+05 3.05899e+04 -9.25397e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 2.50677e+01 2.00750e-04 DD step 26304999 load imb.: force 1.7% Step Time Lambda 26305000 526100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12216e+03 1.20783e+04 2.94728e+01 5.82452e+01 -8.94736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45484e+04 -1.51632e+04 -1.23897e+05 3.04871e+04 -9.34099e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 4.36561e+01 1.94782e-04 DD step 26309999 load imb.: force 4.5% Step Time Lambda 26310000 526200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83849e+03 1.19781e+04 2.22111e+01 8.61980e+01 -8.95588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41177e+04 -1.49064e+04 -1.23658e+05 3.04887e+04 -9.31692e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 -9.60043e+00 2.00157e-04 DD step 26314999 load imb.: force 3.9% Step Time Lambda 26315000 526300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99300e+03 1.19486e+04 2.15049e+01 4.89307e+01 -8.92452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38052e+04 -1.50133e+04 -1.23052e+05 3.05204e+04 -9.25313e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 3.04905e+01 1.96826e-04 DD step 26319999 load imb.: force 2.7% Step Time Lambda 26320000 526400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08508e+03 1.16551e+04 2.30549e+01 6.09698e+01 -8.95426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35513e+04 -1.47879e+04 -1.23058e+05 3.07429e+04 -9.23146e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -7.32081e+01 1.92615e-04 DD step 26324999 load imb.: force 3.7% Step Time Lambda 26325000 526500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09387e+03 1.21135e+04 3.04389e+01 5.03992e+01 -8.94208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42294e+04 -1.51333e+04 -1.23495e+05 3.09183e+04 -9.25771e+04 Temperature Pressure (bar) Constr. rmsd 3.02817e+02 2.89700e-01 2.03001e-04 DD step 26329999 load imb.: force 2.1% Step Time Lambda 26330000 526600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17932e+03 1.17834e+04 2.79820e+01 7.67337e+01 -8.88911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40168e+04 -1.49651e+04 -1.22806e+05 3.06359e+04 -9.21696e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 7.51969e+00 1.97223e-04 DD step 26334999 load imb.: force 6.6% Step Time Lambda 26335000 526700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05802e+03 1.16479e+04 1.86682e+01 7.31463e+01 -8.90145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36260e+04 -1.49772e+04 -1.22820e+05 3.10554e+04 -9.17645e+04 Temperature Pressure (bar) Constr. rmsd 3.04160e+02 7.51638e+01 2.02972e-04 DD step 26339999 load imb.: force 2.3% Step Time Lambda 26340000 526800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11736e+03 1.20353e+04 1.79721e+01 5.58114e+01 -8.94962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43379e+04 -1.51406e+04 -1.23748e+05 3.08049e+04 -9.29434e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 -6.55154e+01 1.93343e-04 DD step 26344999 load imb.: force 2.6% Step Time Lambda 26345000 526900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03539e+03 1.18936e+04 1.79031e+01 8.24873e+01 -8.88517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37411e+04 -1.49873e+04 -1.22551e+05 3.00498e+04 -9.25008e+04 Temperature Pressure (bar) Constr. rmsd 2.94311e+02 6.95242e+01 1.86635e-04 DD step 26349999 load imb.: force 4.3% Step Time Lambda 26350000 527000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05699e+03 1.18528e+04 2.53264e+01 5.09409e+01 -8.84546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41983e+04 -1.50441e+04 -1.22711e+05 3.09998e+04 -9.17112e+04 Temperature Pressure (bar) Constr. rmsd 3.03615e+02 -4.45609e+01 1.99217e-04 DD step 26354999 load imb.: force 4.3% Step Time Lambda 26355000 527100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11867e+03 1.19186e+04 1.57261e+01 4.51937e+01 -8.89035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43595e+04 -1.51520e+04 -1.23317e+05 3.06139e+04 -9.27029e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 1.14352e+01 2.01051e-04 DD step 26359999 load imb.: force 1.5% Step Time Lambda 26360000 527200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85341e+03 1.20644e+04 3.38657e+01 3.70795e+01 -8.89884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42141e+04 -1.50632e+04 -1.23277e+05 3.00811e+04 -9.31959e+04 Temperature Pressure (bar) Constr. rmsd 2.94617e+02 -1.11246e+02 1.99725e-04 Writing checkpoint, step 26364705 at Sun Mar 8 02:04:23 2015 DD step 26364999 load imb.: force 2.5% Step Time Lambda 26365000 527300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13681e+03 1.19129e+04 1.38544e+01 5.15216e+01 -8.97440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32180e+04 -1.50622e+04 -1.22909e+05 3.03373e+04 -9.25719e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 5.19146e-01 1.97481e-04 DD step 26369999 load imb.: force 1.6% Step Time Lambda 26370000 527400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00267e+03 1.18409e+04 1.18339e+01 6.39126e+01 -8.91829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39540e+04 -1.50387e+04 -1.23256e+05 3.07636e+04 -9.24926e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 3.97852e+01 1.86048e-04 DD step 26374999 load imb.: force 3.1% Step Time Lambda 26375000 527500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14301e+03 1.19595e+04 1.91060e+01 6.33623e+01 -8.91433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39516e+04 -1.51044e+04 -1.23014e+05 3.10750e+04 -9.19392e+04 Temperature Pressure (bar) Constr. rmsd 3.04352e+02 -7.74987e+00 1.93389e-04 DD step 26379999 load imb.: force 3.7% Step Time Lambda 26380000 527600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88786e+03 1.16269e+04 1.85750e+01 4.24841e+01 -8.92141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28996e+04 -1.48682e+04 -1.22406e+05 3.06026e+04 -9.18035e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -1.54941e+00 2.02737e-04 DD step 26384999 load imb.: force 4.5% Step Time Lambda 26385000 527700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11286e+03 1.17196e+04 5.34030e+00 6.27253e+01 -8.84041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38918e+04 -1.49993e+04 -1.22395e+05 3.09851e+04 -9.14095e+04 Temperature Pressure (bar) Constr. rmsd 3.03472e+02 2.49750e+01 1.98259e-04 DD step 26389999 load imb.: force 1.4% Step Time Lambda 26390000 527800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26128e+03 1.19878e+04 2.22939e+01 6.04635e+01 -8.94617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42076e+04 -1.51441e+04 -1.23482e+05 3.03150e+04 -9.31665e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 4.67572e+01 1.83263e-04 DD step 26394999 load imb.: force 2.4% Step Time Lambda 26395000 527900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10722e+03 1.19307e+04 2.10458e+01 6.44069e+01 -8.88155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42760e+04 -1.51326e+04 -1.23101e+05 3.07207e+04 -9.23800e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 -9.12075e+01 1.91192e-04 DD step 26399999 load imb.: force 2.7% Step Time Lambda 26400000 528000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96945e+03 1.19781e+04 1.62657e+01 6.71217e+01 -8.91108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.50734e+04 -1.23334e+05 3.06474e+04 -9.26862e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 9.89168e+01 1.96548e-04 DD step 26404999 load imb.: force 1.6% Step Time Lambda 26405000 528100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11629e+03 1.19232e+04 1.77077e+01 3.84724e+01 -8.94950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41719e+04 -1.51606e+04 -1.23732e+05 3.06579e+04 -9.30740e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 4.44658e+01 2.01693e-04 DD step 26409999 load imb.: force 5.0% Step Time Lambda 26410000 528200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19422e+03 1.19730e+04 1.38713e+01 5.26325e+01 -8.88034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41760e+04 -1.50432e+04 -1.22789e+05 3.05161e+04 -9.22728e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 -2.32782e+01 2.03749e-04 DD step 26414999 load imb.: force 2.3% Step Time Lambda 26415000 528300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03276e+03 1.19468e+04 3.47789e+01 4.44424e+01 -8.91366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39388e+04 -1.49763e+04 -1.22993e+05 3.06873e+04 -9.23055e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 -5.65428e+01 1.93660e-04 DD step 26419999 load imb.: force 4.0% Step Time Lambda 26420000 528400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99843e+03 1.20811e+04 2.16248e+01 6.06949e+01 -8.87147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43458e+04 -1.50840e+04 -1.22983e+05 3.06889e+04 -9.22937e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -5.01249e+01 1.93686e-04 DD step 26424999 load imb.: force 5.1% Step Time Lambda 26425000 528500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01391e+03 1.18926e+04 1.94871e+01 4.25090e+01 -8.93355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36858e+04 -1.49772e+04 -1.23030e+05 3.07136e+04 -9.23163e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 2.59203e+00 2.04948e-04 DD step 26429999 load imb.: force 2.0% Step Time Lambda 26430000 528600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95046e+03 1.17426e+04 3.11973e+01 6.51370e+01 -8.89103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39735e+04 -1.49478e+04 -1.23042e+05 3.03271e+04 -9.27152e+04 Temperature Pressure (bar) Constr. rmsd 2.97027e+02 3.24493e+01 1.87098e-04 DD step 26434999 load imb.: force 3.7% Step Time Lambda 26435000 528700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98312e+03 1.20046e+04 2.88235e+01 4.61848e+01 -8.93120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39519e+04 -1.50222e+04 -1.23223e+05 3.08106e+04 -9.24128e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 -4.75077e+01 1.93426e-04 DD step 26439999 load imb.: force 4.8% Step Time Lambda 26440000 528800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08941e+03 1.18263e+04 2.55207e+01 5.30926e+01 -8.90077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39533e+04 -1.49387e+04 -1.22905e+05 3.04723e+04 -9.24330e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 -4.58461e+01 1.93431e-04 DD step 26444999 load imb.: force 3.0% Step Time Lambda 26445000 528900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98290e+03 1.20227e+04 2.40713e+01 6.41731e+01 -8.94264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47016e+04 -1.50184e+04 -1.24053e+05 3.05605e+04 -9.34920e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 -1.89432e+01 1.96981e-04 DD step 26449999 load imb.: force 4.0% Step Time Lambda 26450000 529000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16470e+03 1.18855e+04 1.91604e+01 5.63264e+01 -8.98343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37357e+04 -1.51214e+04 -1.23566e+05 3.09348e+04 -9.26309e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 -3.53271e+01 1.93940e-04 DD step 26454999 load imb.: force 3.6% Step Time Lambda 26455000 529100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02192e+03 1.18772e+04 1.50415e+01 7.15194e+01 -8.97132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.51052e+04 -1.23839e+05 3.01431e+04 -9.36956e+04 Temperature Pressure (bar) Constr. rmsd 2.95225e+02 5.18471e+01 1.97686e-04 DD step 26459999 load imb.: force 0.7% Step Time Lambda 26460000 529200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20156e+03 1.20922e+04 1.60655e+01 8.31196e+01 -8.95415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41112e+04 -1.51324e+04 -1.23392e+05 3.05310e+04 -9.28612e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -2.79267e+01 2.00355e-04 DD step 26464999 load imb.: force 2.1% Step Time Lambda 26465000 529300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16198e+03 1.19653e+04 4.13529e+01 4.76144e+01 -8.95329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40312e+04 -1.51531e+04 -1.23501e+05 3.04498e+04 -9.30511e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 -5.47693e+01 1.89598e-04 DD step 26469999 load imb.: force 2.3% Step Time Lambda 26470000 529400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11575e+03 1.16724e+04 3.29677e+01 4.86636e+01 -8.91293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.49403e+04 -1.23074e+05 3.06672e+04 -9.24071e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 3.49954e+01 1.89891e-04 DD step 26474999 load imb.: force 2.3% Step Time Lambda 26475000 529500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15553e+03 1.19873e+04 1.52694e+01 4.23644e+01 -8.89542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44880e+04 -1.50535e+04 -1.23295e+05 3.07607e+04 -9.25346e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 8.31150e+00 1.94059e-04 DD step 26479999 load imb.: force 5.5% Step Time Lambda 26480000 529600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24732e+03 1.19418e+04 1.88658e+01 5.73416e+01 -8.92388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36391e+04 -1.50854e+04 -1.22698e+05 3.05845e+04 -9.21135e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 -2.18592e+01 1.84655e-04 DD step 26484999 load imb.: force 4.0% Step Time Lambda 26485000 529700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13599e+03 1.19969e+04 2.91922e+01 5.45779e+01 -8.89666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46643e+04 -1.51152e+04 -1.23529e+05 3.05511e+04 -9.29784e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 1.20916e+01 1.92816e-04 DD step 26489999 load imb.: force 4.0% Step Time Lambda 26490000 529800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89628e+03 1.18945e+04 2.39357e+01 6.72259e+01 -8.87114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39898e+04 -1.50591e+04 -1.22878e+05 3.04121e+04 -9.24663e+04 Temperature Pressure (bar) Constr. rmsd 2.97859e+02 -2.34343e+01 1.97876e-04 DD step 26494999 load imb.: force 1.7% Step Time Lambda 26495000 529900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14906e+03 1.19838e+04 1.27832e+01 5.87560e+01 -8.88599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40198e+04 -1.51812e+04 -1.22857e+05 3.09501e+04 -9.19064e+04 Temperature Pressure (bar) Constr. rmsd 3.03129e+02 -5.62967e+01 2.02133e-04 DD step 26499999 load imb.: force 3.2% Step Time Lambda 26500000 530000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97997e+03 1.19030e+04 2.11930e+01 6.34577e+01 -8.88773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36406e+04 -1.49507e+04 -1.22501e+05 3.10532e+04 -9.14477e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 5.28176e+01 1.95499e-04 DD step 26504999 load imb.: force 1.7% Step Time Lambda 26505000 530100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21272e+03 1.20490e+04 3.56899e+01 8.37087e+01 -8.96800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38709e+04 -1.50924e+04 -1.23262e+05 3.04627e+04 -9.27995e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 -8.33304e+01 2.03299e-04 DD step 26509999 load imb.: force 1.9% Step Time Lambda 26510000 530200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90198e+03 1.21630e+04 2.51910e+01 5.27498e+01 -8.91888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39798e+04 -1.51088e+04 -1.23135e+05 3.06037e+04 -9.25309e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -4.37523e+01 1.96234e-04 DD step 26514999 load imb.: force 1.3% Step Time Lambda 26515000 530300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95075e+03 1.16805e+04 1.47422e+01 5.97630e+01 -8.96390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35394e+04 -1.48685e+04 -1.23341e+05 3.11325e+04 -9.22088e+04 Temperature Pressure (bar) Constr. rmsd 3.04915e+02 -2.27775e+01 1.94843e-04 DD step 26519999 load imb.: force 4.2% Step Time Lambda 26520000 530400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08703e+03 1.17803e+04 1.58404e+01 5.67747e+01 -8.94159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43644e+04 -1.50492e+04 -1.23890e+05 3.07731e+04 -9.31164e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 -6.90809e+01 2.00931e-04 DD step 26524999 load imb.: force 1.7% Step Time Lambda 26525000 530500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03015e+03 1.17746e+04 3.41487e+01 5.96341e+01 -9.00961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37053e+04 -1.50079e+04 -1.23911e+05 3.11421e+04 -9.27687e+04 Temperature Pressure (bar) Constr. rmsd 3.05009e+02 7.93299e+00 2.03515e-04 DD step 26529999 load imb.: force 2.4% Step Time Lambda 26530000 530600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12795e+03 1.17691e+04 1.76216e+01 7.20805e+01 -8.86681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40573e+04 -1.49973e+04 -1.22736e+05 3.09873e+04 -9.17487e+04 Temperature Pressure (bar) Constr. rmsd 3.03493e+02 1.29895e+01 1.97646e-04 DD step 26534999 load imb.: force 2.9% Step Time Lambda 26535000 530700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26711e+03 1.18070e+04 2.03234e+01 7.00672e+01 -8.92089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36930e+04 -1.49966e+04 -1.22734e+05 3.08395e+04 -9.18945e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 -1.16215e+01 2.03874e-04 DD step 26539999 load imb.: force 4.3% Step Time Lambda 26540000 530800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01639e+03 1.17051e+04 2.07232e+01 5.33608e+01 -8.94959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34810e+04 -1.48779e+04 -1.23059e+05 3.07003e+04 -9.23589e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 -7.65285e+01 1.94038e-04 DD step 26544999 load imb.: force 2.4% Step Time Lambda 26545000 530900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16206e+03 1.19131e+04 1.51139e+01 5.15217e+01 -8.93493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38208e+04 -1.50454e+04 -1.23074e+05 3.07887e+04 -9.22850e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 -6.89185e+01 1.92477e-04 DD step 26549999 load imb.: force 2.5% Step Time Lambda 26550000 531000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00176e+03 1.19567e+04 2.13419e+01 5.84638e+01 -8.95818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42585e+04 -1.50872e+04 -1.23889e+05 3.05447e+04 -9.33445e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 5.39204e+01 1.99278e-04 DD step 26554999 load imb.: force 1.8% Step Time Lambda 26555000 531100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00355e+03 1.21408e+04 1.15922e+01 5.74244e+01 -8.92820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43439e+04 -1.52083e+04 -1.23621e+05 3.08271e+04 -9.27936e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 1.33281e+01 2.03025e-04 DD step 26559999 load imb.: force 4.6% Step Time Lambda 26560000 531200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17004e+03 1.20339e+04 1.64245e+01 6.41586e+01 -8.97374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.50813e+04 -1.24033e+05 3.07719e+04 -9.32608e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 -1.84351e+01 1.98376e-04 Writing checkpoint, step 26564310 at Sun Mar 8 02:19:23 2015 DD step 26564999 load imb.: force 2.1% Step Time Lambda 26565000 531300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09141e+03 1.19063e+04 1.44569e+01 8.97088e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40363e+04 -1.50017e+04 -1.23264e+05 3.02618e+04 -9.30021e+04 Temperature Pressure (bar) Constr. rmsd 2.96387e+02 -2.46073e+01 1.89484e-04 DD step 26569999 load imb.: force 0.7% Step Time Lambda 26570000 531400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98429e+03 1.19508e+04 9.30308e+00 4.71505e+01 -8.90533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39361e+04 -1.48793e+04 -1.22877e+05 3.08199e+04 -9.20572e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 -4.42595e+01 1.94344e-04 DD step 26574999 load imb.: force 2.0% Step Time Lambda 26575000 531500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94809e+03 1.18890e+04 1.30825e+01 4.73544e+01 -8.92242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37594e+04 -1.50326e+04 -1.23119e+05 3.11328e+04 -9.19860e+04 Temperature Pressure (bar) Constr. rmsd 3.04918e+02 2.24959e+01 1.95843e-04 DD step 26579999 load imb.: force 2.6% Step Time Lambda 26580000 531600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01731e+03 1.19386e+04 2.60499e+01 5.42655e+01 -8.90759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40080e+04 -1.49958e+04 -1.23043e+05 3.07601e+04 -9.22833e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 3.58663e+01 1.99025e-04 DD step 26584999 load imb.: force 2.1% Step Time Lambda 26585000 531700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12796e+03 1.19797e+04 1.87614e+01 5.18110e+01 -8.93334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37155e+04 -1.50812e+04 -1.22952e+05 3.10654e+04 -9.18865e+04 Temperature Pressure (bar) Constr. rmsd 3.04258e+02 -3.72959e+01 2.03404e-04 DD step 26589999 load imb.: force 2.3% Step Time Lambda 26590000 531800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17090e+03 1.18514e+04 1.62474e+01 4.12466e+01 -8.99279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37939e+04 -1.49712e+04 -1.23613e+05 3.02419e+04 -9.33712e+04 Temperature Pressure (bar) Constr. rmsd 2.96193e+02 -3.45267e+01 2.00418e-04 DD step 26594999 load imb.: force 1.9% Step Time Lambda 26595000 531900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16183e+03 1.18889e+04 2.21632e+01 6.40108e+01 -8.96338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32448e+04 -1.50277e+04 -1.22769e+05 3.06847e+04 -9.20846e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 1.13220e+01 1.91861e-04 DD step 26599999 load imb.: force 1.6% Step Time Lambda 26600000 532000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06544e+03 1.18168e+04 2.29648e+01 5.76355e+01 -8.91032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38124e+04 -1.49515e+04 -1.22904e+05 3.07848e+04 -9.21195e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 3.67737e-02 2.06161e-04 DD step 26604999 load imb.: force 2.4% Step Time Lambda 26605000 532100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93314e+03 1.17742e+04 1.03013e+01 6.46754e+01 -8.94348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.49174e+04 -1.24006e+05 3.03896e+04 -9.36164e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 -9.18584e+00 1.90917e-04 DD step 26609999 load imb.: force 1.1% Step Time Lambda 26610000 532200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15019e+03 1.18962e+04 2.39118e+01 5.19641e+01 -8.98765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38386e+04 -1.49728e+04 -1.23566e+05 3.05493e+04 -9.30164e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -4.52628e+01 2.11681e-04 DD step 26614999 load imb.: force 1.2% Step Time Lambda 26615000 532300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10199e+03 1.19062e+04 2.51070e+01 6.35713e+01 -8.95383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36934e+04 -1.50915e+04 -1.23226e+05 3.13014e+04 -9.19249e+04 Temperature Pressure (bar) Constr. rmsd 3.06570e+02 -1.55864e+01 2.15820e-04 DD step 26619999 load imb.: force 3.9% Step Time Lambda 26620000 532400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11071e+03 1.19833e+04 1.04869e+01 8.02199e+01 -8.90239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42283e+04 -1.51886e+04 -1.23256e+05 3.01157e+04 -9.31404e+04 Temperature Pressure (bar) Constr. rmsd 2.94956e+02 1.30475e+01 1.86295e-04 DD step 26624999 load imb.: force 1.6% Step Time Lambda 26625000 532500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21906e+03 1.17797e+04 1.52025e+01 5.45353e+01 -8.96403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35662e+04 -1.49883e+04 -1.23126e+05 3.02196e+04 -9.29068e+04 Temperature Pressure (bar) Constr. rmsd 2.95974e+02 -2.78880e+01 1.94567e-04 DD step 26629999 load imb.: force 2.4% Step Time Lambda 26630000 532600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25145e+03 1.19936e+04 2.55616e+01 5.07340e+01 -8.90046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41920e+04 -1.51734e+04 -1.23049e+05 3.08821e+04 -9.21666e+04 Temperature Pressure (bar) Constr. rmsd 3.02463e+02 -9.30615e+01 1.98168e-04 DD step 26634999 load imb.: force 3.5% Step Time Lambda 26635000 532700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01052e+03 1.17520e+04 1.15459e+01 6.89704e+01 -8.95748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34364e+04 -1.48664e+04 -1.23035e+05 3.05677e+04 -9.24669e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 5.85372e+01 2.03278e-04 DD step 26639999 load imb.: force 2.3% Step Time Lambda 26640000 532800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18586e+03 1.19535e+04 3.01500e+01 7.29595e+01 -8.93137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37957e+04 -1.50902e+04 -1.22957e+05 3.06054e+04 -9.23517e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 1.16393e+01 1.93801e-04 DD step 26644999 load imb.: force 2.0% Step Time Lambda 26645000 532900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96815e+03 1.20893e+04 1.25003e+01 5.49008e+01 -8.90491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.49574e+04 -1.23249e+05 3.09299e+04 -9.23189e+04 Temperature Pressure (bar) Constr. rmsd 3.02931e+02 -5.77328e+00 2.10071e-04 DD step 26649999 load imb.: force 2.1% Step Time Lambda 26650000 533000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20068e+03 1.15735e+04 2.17414e+01 6.46499e+01 -8.94047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42872e+04 -1.50084e+04 -1.23840e+05 3.05506e+04 -9.32890e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 8.29860e+01 2.09311e-04 DD step 26654999 load imb.: force 1.5% Step Time Lambda 26655000 533100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11697e+03 1.18138e+04 3.22622e+01 6.42236e+01 -8.85208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38291e+04 -1.50750e+04 -1.22398e+05 3.04413e+04 -9.19564e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 1.15509e+01 1.97594e-04 DD step 26659999 load imb.: force 1.9% Step Time Lambda 26660000 533200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12454e+03 1.18520e+04 1.11108e+01 5.73469e+01 -8.93829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37005e+04 -1.51462e+04 -1.23185e+05 3.04994e+04 -9.26853e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 1.94121e+01 1.90370e-04 DD step 26664999 load imb.: force 2.2% Step Time Lambda 26665000 533300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99682e+03 1.19696e+04 1.67977e+01 5.56279e+01 -8.92146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39171e+04 -1.50883e+04 -1.23181e+05 3.05810e+04 -9.26002e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 3.50574e+01 2.02738e-04 DD step 26669999 load imb.: force 3.1% Step Time Lambda 26670000 533400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24513e+03 1.18711e+04 2.17163e+01 5.90798e+01 -8.93416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46189e+04 -1.51585e+04 -1.23922e+05 3.09560e+04 -9.29660e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 4.17766e+01 1.99506e-04 DD step 26674999 load imb.: force 2.2% Step Time Lambda 26675000 533500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27173e+03 1.18387e+04 1.33624e+01 4.06584e+01 -8.94059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39165e+04 -1.50305e+04 -1.23188e+05 3.07353e+04 -9.24531e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -4.11759e+01 1.96409e-04 DD step 26679999 load imb.: force 2.4% Step Time Lambda 26680000 533600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06268e+03 1.18132e+04 1.97266e+01 6.50839e+01 -9.00712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35195e+04 -1.48590e+04 -1.23489e+05 3.05901e+04 -9.28988e+04 Temperature Pressure (bar) Constr. rmsd 2.99603e+02 2.06274e+01 1.93343e-04 DD step 26684999 load imb.: force 3.1% Step Time Lambda 26685000 533700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07490e+03 1.17827e+04 1.13428e+01 5.31091e+01 -8.90454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41722e+04 -1.49149e+04 -1.23210e+05 3.05732e+04 -9.26372e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 3.83668e+01 1.98438e-04 DD step 26689999 load imb.: force 2.8% Step Time Lambda 26690000 533800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13084e+03 1.19284e+04 1.41784e+01 4.44154e+01 -8.89118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48762e+04 -1.52048e+04 -1.23875e+05 3.01453e+04 -9.37296e+04 Temperature Pressure (bar) Constr. rmsd 2.95246e+02 -5.86779e+01 1.82940e-04 DD step 26694999 load imb.: force 2.7% Step Time Lambda 26695000 533900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98604e+03 1.18466e+04 2.70458e+01 5.01547e+01 -8.95622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43310e+04 -1.49711e+04 -1.23954e+05 3.08365e+04 -9.31178e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 -2.43670e+01 2.01022e-04 DD step 26699999 load imb.: force 2.5% Step Time Lambda 26700000 534000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12787e+03 1.17601e+04 1.62882e+01 6.27764e+01 -8.91074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34702e+04 -1.48980e+04 -1.22509e+05 3.07306e+04 -9.17779e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 -3.53091e+01 1.84610e-04 DD step 26704999 load imb.: force 3.9% Step Time Lambda 26705000 534100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07764e+03 1.18746e+04 2.58735e+01 5.40070e+01 -8.94304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36839e+04 -1.50015e+04 -1.23084e+05 3.05888e+04 -9.24950e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 1.00663e+02 1.97002e-04 DD step 26709999 load imb.: force 3.2% Step Time Lambda 26710000 534200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98543e+03 1.18189e+04 2.02456e+01 4.78822e+01 -8.91777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43799e+04 -1.49168e+04 -1.23602e+05 3.05276e+04 -9.30744e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 -1.53362e+00 1.91176e-04 DD step 26714999 load imb.: force 2.1% Step Time Lambda 26715000 534300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99793e+03 1.16391e+04 1.29912e+01 7.00154e+01 -8.89633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36279e+04 -1.49843e+04 -1.22855e+05 3.09541e+04 -9.19013e+04 Temperature Pressure (bar) Constr. rmsd 3.03168e+02 -2.18611e+01 2.02684e-04 DD step 26719999 load imb.: force 3.3% Step Time Lambda 26720000 534400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19696e+03 1.18665e+04 1.81883e+01 5.28993e+01 -8.95888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42700e+04 -1.51560e+04 -1.23880e+05 3.10079e+04 -9.28724e+04 Temperature Pressure (bar) Constr. rmsd 3.03695e+02 -7.37441e+01 2.13301e-04 DD step 26724999 load imb.: force 2.7% Step Time Lambda 26725000 534500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73994e+03 1.17436e+04 3.55188e+01 5.75396e+01 -8.97753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30016e+04 -1.47980e+04 -1.22998e+05 3.06574e+04 -9.23410e+04 Temperature Pressure (bar) Constr. rmsd 3.00262e+02 -1.09394e+02 1.96741e-04 DD step 26729999 load imb.: force 3.6% Step Time Lambda 26730000 534600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93390e+03 1.18757e+04 1.46862e+01 5.52012e+01 -8.91137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39303e+04 -1.49767e+04 -1.23141e+05 3.07648e+04 -9.23765e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 -6.40574e+01 2.11880e-04 DD step 26734999 load imb.: force 3.4% Step Time Lambda 26735000 534700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06300e+03 1.19218e+04 1.88952e+01 5.43625e+01 -8.93461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35423e+04 -1.49394e+04 -1.22770e+05 3.07027e+04 -9.20670e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 -3.35952e+01 1.96550e-04 DD step 26739999 load imb.: force 3.3% Step Time Lambda 26740000 534800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21690e+03 1.20208e+04 9.48119e+00 6.32363e+01 -8.92276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41788e+04 -1.50563e+04 -1.23152e+05 3.07117e+04 -9.24406e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 8.55119e+01 2.01984e-04 DD step 26744999 load imb.: force 2.9% Step Time Lambda 26745000 534900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03643e+03 1.18997e+04 1.58686e+01 5.79086e+01 -8.92733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.51530e+04 -1.23661e+05 3.06658e+04 -9.29956e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -2.54410e+01 1.94120e-04 DD step 26749999 load imb.: force 2.9% Step Time Lambda 26750000 535000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02989e+03 1.15390e+04 1.69556e+01 7.90162e+01 -8.97585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34666e+04 -1.47527e+04 -1.23313e+05 3.03094e+04 -9.30035e+04 Temperature Pressure (bar) Constr. rmsd 2.96853e+02 -2.49027e-01 2.00533e-04 DD step 26754999 load imb.: force 3.3% Step Time Lambda 26755000 535100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24461e+03 1.19750e+04 2.46260e+01 5.39036e+01 -8.92913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41280e+04 -1.51837e+04 -1.23305e+05 3.06781e+04 -9.26268e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 2.18812e+01 1.90541e-04 DD step 26759999 load imb.: force 3.4% Step Time Lambda 26760000 535200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24190e+03 1.19879e+04 1.37219e+01 7.17697e+01 -8.93212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40081e+04 -1.50829e+04 -1.23097e+05 3.08462e+04 -9.22506e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 8.94885e+01 1.98872e-04 Writing checkpoint, step 26763925 at Sun Mar 8 02:34:23 2015 DD step 26764999 load imb.: force 2.0% Step Time Lambda 26765000 535300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18555e+03 1.15101e+04 1.84235e+01 4.98182e+01 -8.93537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28419e+04 -1.48389e+04 -1.22271e+05 3.07480e+04 -9.15225e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 9.39539e+01 2.09209e-04 DD step 26769999 load imb.: force 1.6% Step Time Lambda 26770000 535400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89755e+03 1.18640e+04 1.56816e+01 7.18194e+01 -8.95416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41824e+04 -1.50727e+04 -1.23948e+05 3.03883e+04 -9.35594e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 -4.68546e+01 1.92939e-04 DD step 26774999 load imb.: force 4.3% Step Time Lambda 26775000 535500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97989e+03 1.19985e+04 1.39876e+01 7.10307e+01 -8.96406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38906e+04 -1.50821e+04 -1.23550e+05 3.06230e+04 -9.29269e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 -2.98571e+01 1.83250e-04 DD step 26779999 load imb.: force 2.9% Step Time Lambda 26780000 535600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37680e+03 1.21832e+04 2.02065e+01 5.83149e+01 -8.96399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43453e+04 -1.53218e+04 -1.23668e+05 3.06364e+04 -9.30320e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 -7.74575e+01 1.89105e-04 DD step 26784999 load imb.: force 2.1% Step Time Lambda 26785000 535700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17945e+03 1.19104e+04 2.37368e+01 6.10592e+01 -8.88257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41042e+04 -1.51205e+04 -1.22876e+05 3.08876e+04 -9.19882e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 -4.50828e+01 1.99235e-04 DD step 26789999 load imb.: force 2.0% Step Time Lambda 26790000 535800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03787e+03 1.18222e+04 1.08986e+01 3.04383e+01 -8.90942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34857e+04 -1.49680e+04 -1.22646e+05 3.08027e+04 -9.18437e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -3.61512e+00 2.01762e-04 DD step 26794999 load imb.: force 1.8% Step Time Lambda 26795000 535900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00612e+03 1.17765e+04 1.92963e+01 4.77812e+01 -8.93125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33705e+04 -1.49388e+04 -1.22772e+05 3.06549e+04 -9.21171e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -1.12669e+02 1.91600e-04 DD step 26799999 load imb.: force 1.8% Step Time Lambda 26800000 536000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19044e+03 1.20083e+04 1.12357e+01 5.19576e+01 -8.86579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42363e+04 -1.51962e+04 -1.22828e+05 3.01950e+04 -9.26335e+04 Temperature Pressure (bar) Constr. rmsd 2.95733e+02 -8.13338e+01 2.04523e-04 DD step 26804999 load imb.: force 3.3% Step Time Lambda 26805000 536100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01535e+03 1.19124e+04 1.30612e+01 4.00346e+01 -8.88266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45638e+04 -1.50362e+04 -1.23446e+05 3.09524e+04 -9.24933e+04 Temperature Pressure (bar) Constr. rmsd 3.03151e+02 -5.57213e+01 1.96506e-04 DD step 26809999 load imb.: force 3.2% Step Time Lambda 26810000 536200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09564e+03 1.17961e+04 9.47370e+00 6.63600e+01 -8.94363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33849e+04 -1.50342e+04 -1.22888e+05 3.08515e+04 -9.20364e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 4.45744e+00 2.01746e-04 DD step 26814999 load imb.: force 1.8% Step Time Lambda 26815000 536300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00305e+03 1.19953e+04 3.65339e+01 4.26081e+01 -8.92406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46403e+04 -1.49968e+04 -1.23800e+05 3.08909e+04 -9.29094e+04 Temperature Pressure (bar) Constr. rmsd 3.02549e+02 1.49643e+02 1.98472e-04 DD step 26819999 load imb.: force 1.6% Step Time Lambda 26820000 536400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09128e+03 1.19331e+04 2.28425e+01 4.09698e+01 -8.93673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38124e+04 -1.49240e+04 -1.23015e+05 3.07443e+04 -9.22711e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 2.42311e+01 2.00274e-04 DD step 26824999 load imb.: force 3.1% Step Time Lambda 26825000 536500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96460e+03 1.19552e+04 9.89974e+00 5.04955e+01 -8.95175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36713e+04 -1.50079e+04 -1.23217e+05 3.02464e+04 -9.29702e+04 Temperature Pressure (bar) Constr. rmsd 2.96236e+02 3.59338e+01 1.96123e-04 DD step 26829999 load imb.: force 1.8% Step Time Lambda 26830000 536600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22909e+03 1.18661e+04 3.12029e+01 6.11062e+01 -8.95021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40699e+04 -1.51289e+04 -1.23513e+05 3.04971e+04 -9.30164e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 -5.13630e+01 1.93040e-04 DD step 26834999 load imb.: force 1.9% Step Time Lambda 26835000 536700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25909e+03 1.17246e+04 2.22798e+01 6.27375e+01 -8.94754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38180e+04 -1.49634e+04 -1.23188e+05 3.04737e+04 -9.27145e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 4.97792e+01 1.95221e-04 DD step 26839999 load imb.: force 3.7% Step Time Lambda 26840000 536800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99894e+03 1.20935e+04 1.20929e+01 5.83236e+01 -8.88664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41516e+04 -1.51988e+04 -1.23054e+05 3.04725e+04 -9.25812e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 -9.59401e+01 2.05392e-04 DD step 26844999 load imb.: force 2.4% Step Time Lambda 26845000 536900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07782e+03 1.18239e+04 1.19633e+01 7.13255e+01 -8.97545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43236e+04 -1.50576e+04 -1.24151e+05 3.04797e+04 -9.36710e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 9.29292e+01 1.88450e-04 DD step 26849999 load imb.: force 2.4% Step Time Lambda 26850000 537000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97565e+03 1.19056e+04 2.82888e+01 5.71021e+01 -8.93935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36623e+04 -1.51304e+04 -1.23220e+05 3.07641e+04 -9.24555e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -5.08948e+01 2.07837e-04 DD step 26854999 load imb.: force 4.0% Step Time Lambda 26855000 537100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11083e+03 1.19396e+04 2.00739e+01 5.68028e+01 -8.98789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39054e+04 -1.50670e+04 -1.23724e+05 3.06171e+04 -9.31068e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -7.70290e+01 1.99547e-04 DD step 26859999 load imb.: force 3.5% Step Time Lambda 26860000 537200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92394e+03 1.16286e+04 1.30765e+01 5.50897e+01 -8.88420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37904e+04 -1.48201e+04 -1.22832e+05 3.10797e+04 -9.17520e+04 Temperature Pressure (bar) Constr. rmsd 3.04398e+02 8.19260e+01 1.95371e-04 DD step 26864999 load imb.: force 2.6% Step Time Lambda 26865000 537300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00489e+03 1.19823e+04 1.94713e+01 4.79696e+01 -8.89259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41329e+04 -1.51131e+04 -1.23117e+05 3.04521e+04 -9.26652e+04 Temperature Pressure (bar) Constr. rmsd 2.98251e+02 8.38529e+01 1.96583e-04 DD step 26869999 load imb.: force 1.4% Step Time Lambda 26870000 537400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19747e+03 1.18068e+04 1.32014e+01 6.14428e+01 -8.94714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37294e+04 -1.49999e+04 -1.23122e+05 3.03101e+04 -9.28118e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 -1.21666e+01 1.79158e-04 DD step 26874999 load imb.: force 2.4% Step Time Lambda 26875000 537500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33634e+03 1.19989e+04 1.67042e+01 5.54672e+01 -8.98728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40719e+04 -1.51450e+04 -1.23682e+05 3.08608e+04 -9.28214e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 6.13285e+01 1.92571e-04 DD step 26879999 load imb.: force 2.7% Step Time Lambda 26880000 537600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06421e+03 1.19698e+04 2.19542e+01 5.02382e+01 -8.89101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40279e+04 -1.50564e+04 -1.22888e+05 3.06851e+04 -9.22032e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -5.47565e+01 1.90659e-04 DD step 26884999 load imb.: force 2.3% Step Time Lambda 26885000 537700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26725e+03 1.19494e+04 2.13320e+01 5.39103e+01 -8.88393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36878e+04 -1.50525e+04 -1.22288e+05 3.10585e+04 -9.12292e+04 Temperature Pressure (bar) Constr. rmsd 3.04191e+02 -4.31326e+01 2.10583e-04 DD step 26889999 load imb.: force 2.8% Step Time Lambda 26890000 537800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.17217e+04 1.40239e+01 5.28199e+01 -8.90167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35665e+04 -1.49428e+04 -1.22640e+05 3.09648e+04 -9.16756e+04 Temperature Pressure (bar) Constr. rmsd 3.03273e+02 6.42932e+01 2.04743e-04 DD step 26894999 load imb.: force 3.0% Step Time Lambda 26895000 537900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94987e+03 1.18071e+04 1.05961e+01 6.67782e+01 -8.91811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32703e+04 -1.49205e+04 -1.22538e+05 3.07470e+04 -9.17906e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 -3.52356e+01 1.90804e-04 DD step 26899999 load imb.: force 1.7% Step Time Lambda 26900000 538000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15689e+03 1.17530e+04 2.52439e+01 5.24244e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34747e+04 -1.49812e+04 -1.22593e+05 3.06874e+04 -9.19055e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 7.28322e+01 1.95000e-04 DD step 26904999 load imb.: force 1.5% Step Time Lambda 26905000 538100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02760e+03 1.19271e+04 1.48168e+01 7.49448e+01 -8.86904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44981e+04 -1.50921e+04 -1.23236e+05 3.08336e+04 -9.24025e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 -8.08624e+01 1.94052e-04 DD step 26909999 load imb.: force 1.6% Step Time Lambda 26910000 538200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00259e+03 1.19795e+04 1.71847e+01 4.63088e+01 -8.94308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39301e+04 -1.51289e+04 -1.23444e+05 3.03421e+04 -9.31021e+04 Temperature Pressure (bar) Constr. rmsd 2.97174e+02 -3.81774e+01 1.84009e-04 DD step 26914999 load imb.: force 2.2% Step Time Lambda 26915000 538300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06608e+03 1.19316e+04 5.45167e+01 5.91519e+01 -8.92789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50460e+04 -1.50701e+04 -1.24284e+05 3.05669e+04 -9.37168e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 8.62400e+01 2.08221e-04 DD step 26919999 load imb.: force 4.7% Step Time Lambda 26920000 538400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98651e+03 1.20692e+04 2.07876e+01 3.79187e+01 -8.96346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37047e+04 -1.50450e+04 -1.23270e+05 3.05963e+04 -9.26736e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 2.41677e+01 1.84426e-04 DD step 26924999 load imb.: force 3.4% Step Time Lambda 26925000 538500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00013e+03 1.18548e+04 2.64709e+01 4.71999e+01 -8.86990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40306e+04 -1.48922e+04 -1.22693e+05 3.09741e+04 -9.17191e+04 Temperature Pressure (bar) Constr. rmsd 3.03363e+02 -2.51036e+01 1.94729e-04 DD step 26929999 load imb.: force 1.7% Step Time Lambda 26930000 538600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96689e+03 1.19344e+04 2.16453e+01 5.41720e+01 -8.92108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36966e+04 -1.49187e+04 -1.22849e+05 3.04409e+04 -9.24081e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 -6.84284e+01 1.91669e-04 DD step 26934999 load imb.: force 3.4% Step Time Lambda 26935000 538700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02884e+03 1.17710e+04 2.19994e+01 6.09210e+01 -8.93760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34401e+04 -1.49808e+04 -1.22914e+05 3.09557e+04 -9.19584e+04 Temperature Pressure (bar) Constr. rmsd 3.03184e+02 -9.09086e+01 2.00571e-04 DD step 26939999 load imb.: force 4.5% Step Time Lambda 26940000 538800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03286e+03 1.17998e+04 2.83106e+01 6.35543e+01 -8.96106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34814e+04 -1.49121e+04 -1.23080e+05 3.09165e+04 -9.21631e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 -3.58320e+01 1.96247e-04 DD step 26944999 load imb.: force 2.8% Step Time Lambda 26945000 538900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94677e+03 1.18377e+04 1.60867e+01 5.24958e+01 -8.89475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38282e+04 -1.49507e+04 -1.22873e+05 3.05134e+04 -9.23600e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 -2.14044e+01 1.98636e-04 DD step 26949999 load imb.: force 1.5% Step Time Lambda 26950000 539000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15796e+03 1.18115e+04 1.02704e+01 6.66933e+01 -8.94659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37089e+04 -1.50771e+04 -1.23205e+05 3.07914e+04 -9.24140e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 4.54755e+01 1.98620e-04 DD step 26954999 load imb.: force 3.2% Step Time Lambda 26955000 539100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13796e+03 1.21136e+04 2.51970e+01 5.25239e+01 -8.94588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46572e+04 -1.51312e+04 -1.23918e+05 3.03384e+04 -9.35796e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 7.62145e+01 1.93203e-04 DD step 26959999 load imb.: force 3.2% Step Time Lambda 26960000 539200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01515e+03 1.19587e+04 2.57404e+01 7.06922e+01 -8.90035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44267e+04 -1.51193e+04 -1.23479e+05 3.02549e+04 -9.32243e+04 Temperature Pressure (bar) Constr. rmsd 2.96320e+02 -1.37492e+01 1.95594e-04 Writing checkpoint, step 26963390 at Sun Mar 8 02:49:23 2015 DD step 26964999 load imb.: force 6.0% Step Time Lambda 26965000 539300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26565e+03 1.21476e+04 9.84530e+00 7.78935e+01 -8.87882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38480e+04 -1.52051e+04 -1.22340e+05 3.07564e+04 -9.15839e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -6.35485e+01 2.03468e-04 DD step 26969999 load imb.: force 2.8% Step Time Lambda 26970000 539400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05515e+03 1.19189e+04 1.34177e+01 7.64610e+01 -8.97720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39706e+04 -1.50738e+04 -1.23752e+05 3.09734e+04 -9.27790e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 -9.22378e+01 1.95696e-04 DD step 26974999 load imb.: force 1.4% Step Time Lambda 26975000 539500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95467e+03 1.15822e+04 2.34370e+01 4.90484e+01 -8.92068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36196e+04 -1.48655e+04 -1.23082e+05 3.07077e+04 -9.23747e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -7.44738e+01 1.87665e-04 DD step 26979999 load imb.: force 3.5% Step Time Lambda 26980000 539600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02769e+03 1.18064e+04 2.03271e+01 7.57304e+01 -8.98368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36906e+04 -1.48704e+04 -1.23468e+05 3.07952e+04 -9.26725e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 -7.90062e+01 1.93192e-04 DD step 26984999 load imb.: force 3.8% Step Time Lambda 26985000 539700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22395e+03 1.17710e+04 1.94621e+01 4.86468e+01 -8.97826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35843e+04 -1.50574e+04 -1.23361e+05 3.08454e+04 -9.25157e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 -5.84456e+01 1.95786e-04 DD step 26989999 load imb.: force 1.9% Step Time Lambda 26990000 539800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94172e+03 1.16336e+04 2.35329e+01 3.51546e+01 -8.94718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35447e+04 -1.47497e+04 -1.23132e+05 3.08550e+04 -9.22771e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 9.01001e+01 2.01895e-04 DD step 26994999 load imb.: force 4.4% Step Time Lambda 26995000 539900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08133e+03 1.18596e+04 2.49307e+01 6.28918e+01 -8.93195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39579e+04 -1.50681e+04 -1.23317e+05 3.07046e+04 -9.26121e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 1.08156e+02 2.03314e-04 DD step 26999999 load imb.: force 1.7% Step Time Lambda 27000000 540000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16851e+03 1.19583e+04 1.56461e+01 5.60899e+01 -8.94051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50741e+04 -1.50706e+04 -1.24351e+05 3.07799e+04 -9.35714e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 3.47300e+01 1.98537e-04 DD step 27004999 load imb.: force 1.9% Step Time Lambda 27005000 540100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14659e+03 1.17485e+04 1.08966e+01 7.05941e+01 -8.95026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33809e+04 -1.50161e+04 -1.22923e+05 3.04247e+04 -9.24984e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 -2.37372e+00 1.92063e-04 DD step 27009999 load imb.: force 4.0% Step Time Lambda 27010000 540200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13545e+03 1.18820e+04 1.74609e+01 5.85661e+01 -8.94836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.50834e+04 -1.23266e+05 3.09973e+04 -9.22687e+04 Temperature Pressure (bar) Constr. rmsd 3.03591e+02 -3.37130e+01 2.02324e-04 DD step 27014999 load imb.: force 3.5% Step Time Lambda 27015000 540300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89220e+03 1.17533e+04 1.67312e+01 4.31790e+01 -8.89678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42329e+04 -1.49046e+04 -1.23400e+05 3.01670e+04 -9.32329e+04 Temperature Pressure (bar) Constr. rmsd 2.95459e+02 -4.24867e+01 1.82861e-04 DD step 27019999 load imb.: force 2.8% Step Time Lambda 27020000 540400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94241e+03 1.18229e+04 1.48222e+01 4.82222e+01 -8.90931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35768e+04 -1.49460e+04 -1.22788e+05 3.04969e+04 -9.22906e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 -9.15086e+00 2.08360e-04 DD step 27024999 load imb.: force 3.3% Step Time Lambda 27025000 540500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09028e+03 1.19172e+04 1.29838e+01 5.13916e+01 -8.90486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46325e+04 -1.49813e+04 -1.23591e+05 3.02394e+04 -9.33512e+04 Temperature Pressure (bar) Constr. rmsd 2.96168e+02 7.40605e+01 1.97109e-04 DD step 27029999 load imb.: force 2.4% Step Time Lambda 27030000 540600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16064e+03 1.18656e+04 3.02171e+01 6.08961e+01 -8.95400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41144e+04 -1.50180e+04 -1.23555e+05 3.00475e+04 -9.35077e+04 Temperature Pressure (bar) Constr. rmsd 2.94288e+02 4.40282e+01 1.95499e-04 DD step 27034999 load imb.: force 1.6% Step Time Lambda 27035000 540700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97958e+03 1.20106e+04 1.30258e+01 5.37000e+01 -8.98216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44852e+04 -1.51553e+04 -1.24405e+05 3.05686e+04 -9.38367e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 -7.16044e+01 1.96286e-04 DD step 27039999 load imb.: force 0.8% Step Time Lambda 27040000 540800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08891e+03 1.17403e+04 1.30196e+01 4.96916e+01 -8.95895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36790e+04 -1.50355e+04 -1.23412e+05 3.07214e+04 -9.26905e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 9.57724e+00 1.89289e-04 DD step 27044999 load imb.: force 3.3% Step Time Lambda 27045000 540900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19507e+03 1.16977e+04 1.35977e+01 5.81127e+01 -8.92442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35914e+04 -1.51283e+04 -1.22999e+05 3.06163e+04 -9.23832e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 2.25160e+01 1.93241e-04 DD step 27049999 load imb.: force 3.0% Step Time Lambda 27050000 541000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86977e+03 1.17779e+04 1.04077e+01 3.19717e+01 -8.90961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34273e+04 -1.48393e+04 -1.22673e+05 3.07579e+04 -9.19148e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 2.75769e+01 1.83926e-04 DD step 27054999 load imb.: force 3.2% Step Time Lambda 27055000 541100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20573e+03 1.17496e+04 1.78617e+01 6.95412e+01 -8.95069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35598e+04 -1.48865e+04 -1.22910e+05 3.07972e+04 -9.21132e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 -4.54575e+00 1.88123e-04 DD step 27059999 load imb.: force 2.6% Step Time Lambda 27060000 541200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08626e+03 1.19298e+04 2.67958e+01 4.52311e+01 -8.97666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41740e+04 -1.51346e+04 -1.23987e+05 3.08867e+04 -9.31004e+04 Temperature Pressure (bar) Constr. rmsd 3.02508e+02 -3.28468e+01 1.96065e-04 DD step 27064999 load imb.: force 4.7% Step Time Lambda 27065000 541300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04164e+03 1.20172e+04 1.40381e+01 5.66716e+01 -8.88242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46507e+04 -1.50767e+04 -1.23422e+05 3.09371e+04 -9.24849e+04 Temperature Pressure (bar) Constr. rmsd 3.03002e+02 4.72821e+00 1.97816e-04 DD step 27069999 load imb.: force 3.4% Step Time Lambda 27070000 541400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87676e+03 1.16743e+04 2.16748e+01 5.30239e+01 -8.85685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37597e+04 -1.47827e+04 -1.22485e+05 3.05081e+04 -9.19770e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 -8.06986e+01 1.93751e-04 DD step 27074999 load imb.: force 1.3% Step Time Lambda 27075000 541500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07662e+03 1.18359e+04 1.53286e+01 6.16792e+01 -8.89542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.50059e+04 -1.23027e+05 3.05607e+04 -9.24668e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 9.70561e+01 1.92308e-04 DD step 27079999 load imb.: force 2.0% Step Time Lambda 27080000 541600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09703e+03 1.19657e+04 3.17988e+01 6.75551e+01 -8.88978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47971e+04 -1.52156e+04 -1.23748e+05 3.07257e+04 -9.30227e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 -5.33093e+01 1.95875e-04 DD step 27084999 load imb.: force 4.5% Step Time Lambda 27085000 541700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06033e+03 1.17708e+04 1.88676e+01 8.65703e+01 -8.97023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38196e+04 -1.49172e+04 -1.23502e+05 3.05131e+04 -9.29894e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 4.45093e+01 1.91748e-04 DD step 27089999 load imb.: force 2.2% Step Time Lambda 27090000 541800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82095e+03 1.20606e+04 2.29237e+01 5.93495e+01 -8.95317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35714e+04 -1.50627e+04 -1.23202e+05 3.08902e+04 -9.23117e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -7.05619e+01 1.95273e-04 DD step 27094999 load imb.: force 1.8% Step Time Lambda 27095000 541900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03841e+03 1.17749e+04 1.78204e+01 6.25238e+01 -8.89134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34706e+04 -1.49825e+04 -1.22473e+05 3.09758e+04 -9.14971e+04 Temperature Pressure (bar) Constr. rmsd 3.03380e+02 -4.65733e+01 2.12984e-04 DD step 27099999 load imb.: force 4.1% Step Time Lambda 27100000 542000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15350e+03 1.19466e+04 2.55409e+01 4.81941e+01 -8.94532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42002e+04 -1.52334e+04 -1.23713e+05 3.02885e+04 -9.34245e+04 Temperature Pressure (bar) Constr. rmsd 2.96649e+02 3.75495e+01 2.07675e-04 DD step 27104999 load imb.: force 3.4% Step Time Lambda 27105000 542100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08339e+03 1.18599e+04 1.22483e+01 5.80006e+01 -8.97307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37923e+04 -1.49297e+04 -1.23439e+05 3.05078e+04 -9.29313e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 -5.75948e+01 1.95999e-04 DD step 27109999 load imb.: force 4.1% Step Time Lambda 27110000 542200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99649e+03 1.17908e+04 1.84587e+01 6.95826e+01 -8.91097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44380e+04 -1.50308e+04 -1.23703e+05 3.05940e+04 -9.31092e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 6.90337e+01 2.05232e-04 DD step 27114999 load imb.: force 4.6% Step Time Lambda 27115000 542300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11228e+03 1.20346e+04 2.83667e+01 4.83524e+01 -8.97566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43945e+04 -1.50710e+04 -1.23999e+05 3.03477e+04 -9.36508e+04 Temperature Pressure (bar) Constr. rmsd 2.97229e+02 -7.76014e+01 1.88723e-04 DD step 27119999 load imb.: force 1.2% Step Time Lambda 27120000 542400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94015e+03 1.18466e+04 3.53735e+01 4.46119e+01 -8.91677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.49791e+04 -1.23253e+05 3.11942e+04 -9.20591e+04 Temperature Pressure (bar) Constr. rmsd 3.05519e+02 1.71570e+01 1.99706e-04 DD step 27124999 load imb.: force 1.8% Step Time Lambda 27125000 542500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10273e+03 1.17748e+04 2.00546e+01 4.40224e+01 -8.96326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35286e+04 -1.48751e+04 -1.23095e+05 3.03641e+04 -9.27306e+04 Temperature Pressure (bar) Constr. rmsd 2.97390e+02 -1.38449e+02 1.99360e-04 DD step 27129999 load imb.: force 2.4% Step Time Lambda 27130000 542600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90410e+03 1.18103e+04 1.47481e+01 5.36426e+01 -8.94530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35080e+04 -1.49998e+04 -1.23178e+05 3.06272e+04 -9.25508e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 1.38298e+01 2.06680e-04 DD step 27134999 load imb.: force 3.4% Step Time Lambda 27135000 542700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01944e+03 1.16917e+04 1.83120e+01 4.62399e+01 -8.93751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38360e+04 -1.49786e+04 -1.23414e+05 3.03273e+04 -9.30867e+04 Temperature Pressure (bar) Constr. rmsd 2.97029e+02 -1.34100e+02 1.95282e-04 DD step 27139999 load imb.: force 2.0% Step Time Lambda 27140000 542800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07723e+03 1.18316e+04 1.77658e+01 5.40325e+01 -8.94551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39925e+04 -1.49702e+04 -1.23437e+05 3.05317e+04 -9.29053e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 -5.52514e+01 1.90396e-04 DD step 27144999 load imb.: force 3.1% Step Time Lambda 27145000 542900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04427e+03 1.16405e+04 2.01702e+01 5.77189e+01 -8.92147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33613e+04 -1.49428e+04 -1.22756e+05 3.07882e+04 -9.19679e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 4.09398e+01 1.92165e-04 DD step 27149999 load imb.: force 3.3% Step Time Lambda 27150000 543000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84810e+03 1.19008e+04 1.35850e+01 6.62957e+01 -8.89201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37441e+04 -1.50213e+04 -1.22857e+05 3.04606e+04 -9.23960e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 1.59570e+01 2.02802e-04 DD step 27154999 load imb.: force 2.7% Step Time Lambda 27155000 543100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19210e+03 1.18407e+04 2.59530e+01 5.93570e+01 -8.97942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35754e+04 -1.50696e+04 -1.23321e+05 3.01986e+04 -9.31224e+04 Temperature Pressure (bar) Constr. rmsd 2.95768e+02 -4.93145e+01 1.88767e-04 DD step 27159999 load imb.: force 2.2% Step Time Lambda 27160000 543200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11336e+03 1.19256e+04 1.64899e+01 5.69592e+01 -8.93437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43641e+04 -1.49760e+04 -1.23571e+05 3.03893e+04 -9.31821e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 2.87588e+01 1.79751e-04 Writing checkpoint, step 27162865 at Sun Mar 8 03:04:23 2015 DD step 27164999 load imb.: force 3.1% Step Time Lambda 27165000 543300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06549e+03 1.19623e+04 1.25781e+01 4.49344e+01 -8.97408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40048e+04 -1.50376e+04 -1.23698e+05 3.12253e+04 -9.24726e+04 Temperature Pressure (bar) Constr. rmsd 3.05824e+02 6.84437e+01 2.02328e-04 DD step 27169999 load imb.: force 3.9% Step Time Lambda 27170000 543400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04845e+03 1.19171e+04 2.11645e+01 6.11352e+01 -8.92386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38288e+04 -1.50073e+04 -1.23027e+05 3.07790e+04 -9.22479e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 -6.80396e+01 1.94291e-04 DD step 27174999 load imb.: force 2.6% Step Time Lambda 27175000 543500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89626e+03 1.20254e+04 3.04450e+01 4.40802e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32085e+04 -1.48614e+04 -1.22456e+05 3.03430e+04 -9.21128e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 -6.63921e+00 2.01040e-04 DD step 27179999 load imb.: force 3.3% Step Time Lambda 27180000 543600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03069e+03 1.20136e+04 1.30251e+01 5.90470e+01 -8.95119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39199e+04 -1.50934e+04 -1.23409e+05 3.07185e+04 -9.26904e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -7.68506e+00 2.06451e-04 DD step 27184999 load imb.: force 3.4% Step Time Lambda 27185000 543700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07738e+03 1.19403e+04 2.39515e+01 5.32167e+01 -8.91942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38989e+04 -1.49426e+04 -1.22941e+05 3.04795e+04 -9.24614e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 2.13640e+01 1.95616e-04 DD step 27189999 load imb.: force 3.2% Step Time Lambda 27190000 543800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03641e+03 1.17949e+04 2.06763e+01 6.67282e+01 -8.92682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40955e+04 -1.48201e+04 -1.23265e+05 3.03702e+04 -9.28950e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 4.24675e+01 1.96066e-04 DD step 27194999 load imb.: force 1.6% Step Time Lambda 27195000 543900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17400e+03 1.19715e+04 2.26983e+01 7.72103e+01 -8.91766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40846e+04 -1.50860e+04 -1.23102e+05 3.05705e+04 -9.25313e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 8.44079e+01 2.08830e-04 DD step 27199999 load imb.: force 4.2% Step Time Lambda 27200000 544000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09237e+03 1.21304e+04 3.54591e+01 4.47351e+01 -8.91131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46309e+04 -1.51796e+04 -1.23621e+05 3.03970e+04 -9.32236e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 1.40119e+02 1.99678e-04 DD step 27204999 load imb.: force 3.1% Step Time Lambda 27205000 544100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09983e+03 1.19671e+04 2.25818e+01 6.57089e+01 -8.91409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42445e+04 -1.51128e+04 -1.23343e+05 3.04802e+04 -9.28627e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 1.17206e+00 1.90256e-04 DD step 27209999 load imb.: force 2.2% Step Time Lambda 27210000 544200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03171e+03 1.18451e+04 1.31105e+01 4.70398e+01 -8.97264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35284e+04 -1.49384e+04 -1.23256e+05 3.07832e+04 -9.24731e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 9.30674e-01 1.90398e-04 DD step 27214999 load imb.: force 4.0% Step Time Lambda 27215000 544300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94762e+03 1.18842e+04 2.11975e+01 4.92361e+01 -8.87580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42145e+04 -1.48985e+04 -1.22969e+05 3.10914e+04 -9.18774e+04 Temperature Pressure (bar) Constr. rmsd 3.04513e+02 3.13868e+01 1.95179e-04 DD step 27219999 load imb.: force 1.7% Step Time Lambda 27220000 544400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05240e+03 1.20278e+04 2.06975e+01 5.14612e+01 -8.94591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38375e+04 -1.50503e+04 -1.23195e+05 3.03414e+04 -9.28532e+04 Temperature Pressure (bar) Constr. rmsd 2.97167e+02 -1.16883e+01 1.99848e-04 DD step 27224999 load imb.: force 3.0% Step Time Lambda 27225000 544500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20474e+03 1.19441e+04 6.34512e+00 6.67703e+01 -8.91753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41521e+04 -1.50832e+04 -1.23189e+05 3.09988e+04 -9.21899e+04 Temperature Pressure (bar) Constr. rmsd 3.03605e+02 2.69635e+01 1.95578e-04 DD step 27229999 load imb.: force 2.9% Step Time Lambda 27230000 544600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99325e+03 1.18427e+04 1.04516e+01 3.32464e+01 -8.89181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38030e+04 -1.49618e+04 -1.22803e+05 3.03527e+04 -9.24506e+04 Temperature Pressure (bar) Constr. rmsd 2.97277e+02 1.19279e+02 1.88690e-04 DD step 27234999 load imb.: force 3.7% Step Time Lambda 27235000 544700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06632e+03 1.18961e+04 1.28169e+01 4.69492e+01 -8.94094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39268e+04 -1.49693e+04 -1.23283e+05 3.04018e+04 -9.28814e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 1.87497e+00 1.92628e-04 DD step 27239999 load imb.: force 2.3% Step Time Lambda 27240000 544800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94798e+03 1.17855e+04 2.12754e+01 6.86530e+01 -8.94347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39452e+04 -1.49452e+04 -1.23502e+05 3.08087e+04 -9.26929e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -9.84107e+00 1.94942e-04 DD step 27244999 load imb.: force 3.7% Step Time Lambda 27245000 544900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09810e+03 1.18588e+04 1.88877e+01 6.20616e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41494e+04 -1.50170e+04 -1.23369e+05 3.04475e+04 -9.29212e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 9.21831e+01 2.08472e-04 DD step 27249999 load imb.: force 3.5% Step Time Lambda 27250000 545000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89140e+03 1.18836e+04 2.11841e+01 7.79132e+01 -8.92543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40848e+04 -1.50522e+04 -1.23517e+05 3.05685e+04 -9.29487e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 -1.84234e+00 1.82320e-04 DD step 27254999 load imb.: force 3.6% Step Time Lambda 27255000 545100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20263e+03 1.17110e+04 2.75480e+01 4.35149e+01 -8.92839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43666e+04 -1.50538e+04 -1.23720e+05 3.09115e+04 -9.28082e+04 Temperature Pressure (bar) Constr. rmsd 3.02751e+02 7.32681e+01 1.98442e-04 DD step 27259999 load imb.: force 2.6% Step Time Lambda 27260000 545200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22693e+03 1.17096e+04 2.71320e+01 4.70339e+01 -8.94543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36317e+04 -1.49151e+04 -1.22990e+05 3.02450e+04 -9.27454e+04 Temperature Pressure (bar) Constr. rmsd 2.96223e+02 -3.81883e+01 1.86133e-04 DD step 27264999 load imb.: force 3.4% Step Time Lambda 27265000 545300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03518e+03 1.18197e+04 1.88836e+01 5.62250e+01 -8.91484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38704e+04 -1.50590e+04 -1.23148e+05 3.13915e+04 -9.17562e+04 Temperature Pressure (bar) Constr. rmsd 3.07451e+02 -1.55340e+01 1.99716e-04 DD step 27269999 load imb.: force 2.5% Step Time Lambda 27270000 545400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88282e+03 1.18711e+04 1.61342e+01 7.52345e+01 -8.88993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34513e+04 -1.49966e+04 -1.22502e+05 3.03843e+04 -9.21177e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 -1.32146e+02 1.95240e-04 DD step 27274999 load imb.: force 1.9% Step Time Lambda 27275000 545500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09940e+03 1.18985e+04 1.65839e+01 4.98344e+01 -8.89750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40908e+04 -1.49988e+04 -1.23000e+05 3.12107e+04 -9.17895e+04 Temperature Pressure (bar) Constr. rmsd 3.05681e+02 1.23991e+01 2.01096e-04 DD step 27279999 load imb.: force 3.5% Step Time Lambda 27280000 545600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19414e+03 1.18484e+04 2.00727e+01 5.25333e+01 -8.97871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36430e+04 -1.51058e+04 -1.23421e+05 3.04406e+04 -9.29802e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 5.06578e+01 2.09431e-04 DD step 27284999 load imb.: force 1.5% Step Time Lambda 27285000 545700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98290e+03 1.19447e+04 1.57736e+01 3.65364e+01 -8.95177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43352e+04 -1.51170e+04 -1.23990e+05 3.08285e+04 -9.31614e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 1.74120e+01 1.94524e-04 DD step 27289999 load imb.: force 3.0% Step Time Lambda 27290000 545800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15850e+03 1.19921e+04 2.08858e+01 5.13019e+01 -8.94270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46434e+04 -1.51772e+04 -1.24025e+05 3.07707e+04 -9.32541e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 7.85405e+01 1.95391e-04 DD step 27294999 load imb.: force 3.2% Step Time Lambda 27295000 545900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98996e+03 1.19781e+04 1.37839e+01 6.23301e+01 -8.91689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41205e+04 -1.50407e+04 -1.23286e+05 3.09124e+04 -9.23735e+04 Temperature Pressure (bar) Constr. rmsd 3.02760e+02 5.64961e+01 1.93100e-04 DD step 27299999 load imb.: force 3.1% Step Time Lambda 27300000 546000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26273e+03 1.18143e+04 1.63941e+01 7.18579e+01 -8.92067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37876e+04 -1.51501e+04 -1.22979e+05 3.10992e+04 -9.18799e+04 Temperature Pressure (bar) Constr. rmsd 3.04589e+02 5.41157e+01 2.06804e-04 DD step 27304999 load imb.: force 3.1% Step Time Lambda 27305000 546100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99836e+03 1.16001e+04 2.08113e+01 9.28984e+01 -8.89439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37250e+04 -1.49399e+04 -1.22897e+05 3.07232e+04 -9.21735e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -2.82992e+01 2.07504e-04 DD step 27309999 load imb.: force 2.3% Step Time Lambda 27310000 546200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02939e+03 1.18315e+04 2.45377e+01 5.40413e+01 -8.92255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41870e+04 -1.50613e+04 -1.23534e+05 3.06914e+04 -9.28429e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -6.00701e+01 1.93238e-04 DD step 27314999 load imb.: force 1.7% Step Time Lambda 27315000 546300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01787e+03 1.20372e+04 1.55660e+01 6.79858e+01 -8.93249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40453e+04 -1.50829e+04 -1.23314e+05 3.06193e+04 -9.26952e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -1.82197e+01 1.97113e-04 DD step 27319999 load imb.: force 3.1% Step Time Lambda 27320000 546400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05996e+03 1.18886e+04 1.35647e+01 5.23958e+01 -8.97169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40082e+04 -1.50287e+04 -1.23739e+05 3.06216e+04 -9.31177e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 2.67055e+01 1.90221e-04 DD step 27324999 load imb.: force 1.9% Step Time Lambda 27325000 546500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95132e+03 1.19160e+04 1.01633e+01 9.28253e+01 -8.90960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39638e+04 -1.50579e+04 -1.23147e+05 3.03197e+04 -9.28276e+04 Temperature Pressure (bar) Constr. rmsd 2.96955e+02 -3.19292e+01 1.95612e-04 DD step 27329999 load imb.: force 2.5% Step Time Lambda 27330000 546600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08428e+03 1.18631e+04 9.50713e+00 7.85042e+01 -8.94030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40862e+04 -1.50632e+04 -1.23517e+05 3.01538e+04 -9.33633e+04 Temperature Pressure (bar) Constr. rmsd 2.95330e+02 -5.97441e+01 1.86214e-04 DD step 27334999 load imb.: force 4.4% Step Time Lambda 27335000 546700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19847e+03 1.18671e+04 2.53688e+01 5.87177e+01 -8.93847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43940e+04 -1.51181e+04 -1.23747e+05 3.03949e+04 -9.33522e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 -6.09273e+01 2.03322e-04 DD step 27339999 load imb.: force 5.1% Step Time Lambda 27340000 546800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11254e+03 1.17977e+04 9.46138e+00 5.59063e+01 -8.91577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41881e+04 -1.49617e+04 -1.23332e+05 3.11308e+04 -9.22011e+04 Temperature Pressure (bar) Constr. rmsd 3.04898e+02 -2.35199e+01 2.02519e-04 DD step 27344999 load imb.: force 2.7% Step Time Lambda 27345000 546900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98616e+03 1.18230e+04 1.03512e+01 5.03479e+01 -8.85938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37721e+04 -1.50310e+04 -1.22527e+05 3.08104e+04 -9.17167e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 5.05900e+01 2.03589e-04 DD step 27349999 load imb.: force 2.9% Step Time Lambda 27350000 547000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17310e+03 1.19130e+04 2.12264e+01 7.00142e+01 -9.00789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45056e+04 -1.51042e+04 -1.24511e+05 3.09050e+04 -9.36063e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 -3.18828e+00 2.02007e-04 DD step 27354999 load imb.: force 2.9% Step Time Lambda 27355000 547100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18303e+03 1.19775e+04 1.21417e+01 5.95267e+01 -8.89874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43648e+04 -1.50579e+04 -1.23178e+05 3.02930e+04 -9.28849e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 -6.04188e+01 2.00473e-04 DD step 27359999 load imb.: force 3.1% Step Time Lambda 27360000 547200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02696e+03 1.17852e+04 1.22881e+01 7.61361e+01 -8.94502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39926e+04 -1.49788e+04 -1.23521e+05 3.07171e+04 -9.28039e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 -4.35432e+00 1.85132e-04 Writing checkpoint, step 27362415 at Sun Mar 8 03:19:23 2015 DD step 27364999 load imb.: force 1.8% Step Time Lambda 27365000 547300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01193e+03 1.19605e+04 2.48485e+01 5.34047e+01 -8.93818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40232e+04 -1.49818e+04 -1.23336e+05 3.07709e+04 -9.25652e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 3.32536e+00 1.98613e-04 DD step 27369999 load imb.: force 2.3% Step Time Lambda 27370000 547400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91078e+03 1.16977e+04 9.18963e+00 6.36532e+01 -8.86037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41544e+04 -1.50020e+04 -1.23079e+05 3.05509e+04 -9.25279e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 -1.30812e+02 2.05327e-04 DD step 27374999 load imb.: force 1.8% Step Time Lambda 27375000 547500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90374e+03 1.19534e+04 3.16135e+01 6.03231e+01 -8.85453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45690e+04 -1.50724e+04 -1.23238e+05 3.08965e+04 -9.23410e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 7.57318e+01 1.99302e-04 DD step 27379999 load imb.: force 3.7% Step Time Lambda 27380000 547600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85753e+03 1.17577e+04 1.75779e+01 6.12476e+01 -8.88171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37726e+04 -1.48589e+04 -1.22755e+05 3.08659e+04 -9.18886e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 -1.44636e+01 1.90701e-04 DD step 27384999 load imb.: force 4.2% Step Time Lambda 27385000 547700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15886e+03 1.19783e+04 8.69721e+00 5.77163e+01 -8.93317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42718e+04 -1.51966e+04 -1.23596e+05 3.07145e+04 -9.28820e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 7.65116e+01 1.94969e-04 DD step 27389999 load imb.: force 5.1% Step Time Lambda 27390000 547800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18045e+03 1.18696e+04 1.71955e+01 7.59925e+01 -8.90752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40224e+04 -1.48913e+04 -1.22846e+05 3.04916e+04 -9.23541e+04 Temperature Pressure (bar) Constr. rmsd 2.98638e+02 7.13728e+01 1.97449e-04 DD step 27394999 load imb.: force 3.4% Step Time Lambda 27395000 547900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99176e+03 1.20052e+04 2.14003e+01 5.09492e+01 -8.91836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37893e+04 -1.49651e+04 -1.22869e+05 3.11091e+04 -9.17595e+04 Temperature Pressure (bar) Constr. rmsd 3.04686e+02 1.84732e+00 2.06083e-04 DD step 27399999 load imb.: force 2.2% Step Time Lambda 27400000 548000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.17933e+04 1.09314e+01 4.56543e+01 -8.96790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31534e+04 -1.49150e+04 -1.22799e+05 3.04809e+04 -9.23184e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 8.38018e+01 1.91663e-04 DD step 27404999 load imb.: force 3.6% Step Time Lambda 27405000 548100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77895e+03 1.17772e+04 1.64810e+01 8.85427e+01 -8.86999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40572e+04 -1.50172e+04 -1.23113e+05 3.06432e+04 -9.24700e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 -3.41067e+01 2.01758e-04 DD step 27409999 load imb.: force 1.8% Step Time Lambda 27410000 548200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17787e+03 1.18277e+04 1.06818e+01 5.57253e+01 -8.93437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36225e+04 -1.50318e+04 -1.22926e+05 3.07051e+04 -9.22209e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -5.87709e+01 1.98077e-04 DD step 27414999 load imb.: force 1.2% Step Time Lambda 27415000 548300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01804e+03 1.20087e+04 4.31960e+01 5.85088e+01 -8.91348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38089e+04 -1.49876e+04 -1.22803e+05 3.04640e+04 -9.23388e+04 Temperature Pressure (bar) Constr. rmsd 2.98368e+02 2.37999e+01 1.92241e-04 DD step 27419999 load imb.: force 2.9% Step Time Lambda 27420000 548400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18753e+03 1.19687e+04 2.07399e+01 6.79100e+01 -8.93108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44872e+04 -1.50178e+04 -1.23571e+05 3.10492e+04 -9.25216e+04 Temperature Pressure (bar) Constr. rmsd 3.04099e+02 -2.31741e+00 1.99944e-04 DD step 27424999 load imb.: force 3.2% Step Time Lambda 27425000 548500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15160e+03 1.20480e+04 1.01962e+01 4.82993e+01 -8.90846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44808e+04 -1.51170e+04 -1.23424e+05 3.08482e+04 -9.25760e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 6.19904e+01 2.12003e-04 DD step 27429999 load imb.: force 3.1% Step Time Lambda 27430000 548600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99489e+03 1.18631e+04 1.60859e+01 3.95376e+01 -8.93497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39262e+04 -1.49878e+04 -1.23350e+05 3.03503e+04 -9.29998e+04 Temperature Pressure (bar) Constr. rmsd 2.97254e+02 -2.42053e+01 1.92313e-04 DD step 27434999 load imb.: force 3.0% Step Time Lambda 27435000 548700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04773e+03 1.20826e+04 1.22799e+01 5.75657e+01 -8.95748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41194e+04 -1.49682e+04 -1.23462e+05 3.03023e+04 -9.31600e+04 Temperature Pressure (bar) Constr. rmsd 2.96784e+02 -3.45263e+01 1.95844e-04 DD step 27439999 load imb.: force 2.3% Step Time Lambda 27440000 548800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96522e+03 1.20550e+04 2.73456e+01 5.70976e+01 -8.94223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39079e+04 -1.50036e+04 -1.23229e+05 3.08617e+04 -9.23674e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 4.69718e+00 2.02588e-04 DD step 27444999 load imb.: force 2.7% Step Time Lambda 27445000 548900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01148e+03 1.19006e+04 1.08655e+01 4.83409e+01 -8.91341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34608e+04 -1.48351e+04 -1.22459e+05 3.07076e+04 -9.17513e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 -4.01008e+01 2.13102e-04 DD step 27449999 load imb.: force 4.7% Step Time Lambda 27450000 549000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22428e+03 1.18497e+04 2.39317e+01 5.85203e+01 -8.91050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38180e+04 -1.51425e+04 -1.22909e+05 3.08739e+04 -9.20353e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 -3.43493e+01 2.01004e-04 DD step 27454999 load imb.: force 2.4% Step Time Lambda 27455000 549100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92701e+03 1.19219e+04 9.69622e+00 5.22922e+01 -8.88924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43044e+04 -1.50601e+04 -1.23346e+05 3.10371e+04 -9.23088e+04 Temperature Pressure (bar) Constr. rmsd 3.03981e+02 5.67840e+01 1.95716e-04 DD step 27459999 load imb.: force 1.8% Step Time Lambda 27460000 549200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03461e+03 1.18384e+04 1.50931e+01 6.57850e+01 -8.92136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36614e+04 -1.51275e+04 -1.23049e+05 3.06699e+04 -9.23787e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 -9.12876e+01 2.10868e-04 DD step 27464999 load imb.: force 2.9% Step Time Lambda 27465000 549300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00224e+03 1.18472e+04 1.89448e+01 7.29979e+01 -8.91224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38459e+04 -1.51008e+04 -1.23128e+05 3.08673e+04 -9.22604e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 1.19947e+02 1.98008e-04 DD step 27469999 load imb.: force 2.7% Step Time Lambda 27470000 549400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04241e+03 1.20416e+04 2.20245e+01 4.91881e+01 -8.90521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39619e+04 -1.51728e+04 -1.23032e+05 3.04601e+04 -9.25714e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 5.38855e+01 1.89924e-04 DD step 27474999 load imb.: force 2.7% Step Time Lambda 27475000 549500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05491e+03 1.18080e+04 1.78024e+01 7.06660e+01 -8.93850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37401e+04 -1.49793e+04 -1.23153e+05 3.02295e+04 -9.29236e+04 Temperature Pressure (bar) Constr. rmsd 2.96071e+02 -4.93121e+01 1.87363e-04 DD step 27479999 load imb.: force 2.6% Step Time Lambda 27480000 549600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15420e+03 1.19985e+04 1.59383e+01 4.66255e+01 -8.92641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33631e+04 -1.50531e+04 -1.22465e+05 3.10325e+04 -9.14326e+04 Temperature Pressure (bar) Constr. rmsd 3.03936e+02 -1.55758e+01 1.95141e-04 DD step 27484999 load imb.: force 0.8% Step Time Lambda 27485000 549700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15657e+03 1.17725e+04 2.30823e+01 6.05605e+01 -8.91562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37700e+04 -1.49893e+04 -1.22903e+05 3.11827e+04 -9.17201e+04 Temperature Pressure (bar) Constr. rmsd 3.05406e+02 -1.08639e-01 1.97199e-04 DD step 27489999 load imb.: force 2.2% Step Time Lambda 27490000 549800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99918e+03 1.17769e+04 2.04706e+01 5.13525e+01 -8.92180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33178e+04 -1.48989e+04 -1.22587e+05 3.04790e+04 -9.21079e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 6.48909e+01 2.06274e-04 DD step 27494999 load imb.: force 1.1% Step Time Lambda 27495000 549900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94496e+03 1.20775e+04 2.28379e+01 5.47453e+01 -8.95475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45485e+04 -1.50002e+04 -1.23996e+05 3.04275e+04 -9.35687e+04 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 -1.14418e+02 2.08171e-04 DD step 27499999 load imb.: force 3.4% Step Time Lambda 27500000 550000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11530e+03 1.19239e+04 3.19044e+01 9.04859e+01 -8.94156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39383e+04 -1.50531e+04 -1.23245e+05 3.05959e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 3.36443e+01 1.95067e-04 DD step 27504999 load imb.: force 0.9% Step Time Lambda 27505000 550100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21317e+03 1.20404e+04 2.75133e+01 5.60330e+01 -8.91552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46863e+04 -1.52585e+04 -1.23763e+05 3.08955e+04 -9.28673e+04 Temperature Pressure (bar) Constr. rmsd 3.02594e+02 5.76445e+01 1.88761e-04 DD step 27509999 load imb.: force 2.6% Step Time Lambda 27510000 550200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23186e+03 1.17669e+04 1.89426e+01 5.73031e+01 -8.99088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37699e+04 -1.50081e+04 -1.23612e+05 3.06498e+04 -9.29620e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 7.92966e+01 2.05369e-04 DD step 27514999 load imb.: force 2.6% Step Time Lambda 27515000 550300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96720e+03 1.20006e+04 2.21572e+01 4.97166e+01 -8.92296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41029e+04 -1.50244e+04 -1.23317e+05 3.02271e+04 -9.30900e+04 Temperature Pressure (bar) Constr. rmsd 2.96047e+02 2.77370e+01 1.94183e-04 DD step 27519999 load imb.: force 1.4% Step Time Lambda 27520000 550400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78100e+03 1.19960e+04 1.44122e+01 6.52322e+01 -8.95068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.49920e+04 -1.23692e+05 3.11112e+04 -9.25805e+04 Temperature Pressure (bar) Constr. rmsd 3.04706e+02 2.83583e+01 1.91616e-04 DD step 27524999 load imb.: force 1.5% Step Time Lambda 27525000 550500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03151e+03 1.18429e+04 1.21351e+01 6.31995e+01 -8.92355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34573e+04 -1.49587e+04 -1.22702e+05 3.05295e+04 -9.21724e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 -1.04608e+02 1.87801e-04 DD step 27529999 load imb.: force 3.9% Step Time Lambda 27530000 550600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93695e+03 1.17812e+04 1.85893e+01 3.64388e+01 -8.93704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41329e+04 -1.49511e+04 -1.23681e+05 3.04687e+04 -9.32126e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 1.28449e+02 1.93886e-04 DD step 27534999 load imb.: force 1.6% Step Time Lambda 27535000 550700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11641e+03 1.20236e+04 1.48630e+01 6.40849e+01 -8.92344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38866e+04 -1.51577e+04 -1.23060e+05 3.07532e+04 -9.23066e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 2.12682e-01 1.94161e-04 DD step 27539999 load imb.: force 3.4% Step Time Lambda 27540000 550800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05156e+03 1.19583e+04 3.02093e+01 4.89842e+01 -8.91997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44141e+04 -1.50788e+04 -1.23604e+05 3.04326e+04 -9.31709e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 -1.14367e+01 1.98893e-04 DD step 27544999 load imb.: force 2.6% Step Time Lambda 27545000 550900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91689e+03 1.18771e+04 4.44864e+00 6.44399e+01 -8.90158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36995e+04 -1.50082e+04 -1.22861e+05 3.06886e+04 -9.21720e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 7.03534e+01 1.90940e-04 DD step 27549999 load imb.: force 3.4% Step Time Lambda 27550000 551000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08312e+03 1.20736e+04 2.21534e+01 6.02827e+01 -8.94468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41761e+04 -1.50503e+04 -1.23434e+05 3.01807e+04 -9.32533e+04 Temperature Pressure (bar) Constr. rmsd 2.95593e+02 -8.75472e+01 1.92206e-04 DD step 27554999 load imb.: force 4.9% Step Time Lambda 27555000 551100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93609e+03 1.18559e+04 3.78046e+01 5.69934e+01 -8.91185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42664e+04 -1.49408e+04 -1.23439e+05 3.05892e+04 -9.28496e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 -1.57576e+01 2.14176e-04 DD step 27559999 load imb.: force 2.1% Step Time Lambda 27560000 551200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88406e+03 1.19190e+04 1.16773e+01 5.92339e+01 -8.86321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41034e+04 -1.49748e+04 -1.22836e+05 3.05728e+04 -9.22635e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 -2.04314e+01 1.98414e-04 Writing checkpoint, step 27562100 at Sun Mar 8 03:34:23 2015 DD step 27564999 load imb.: force 2.0% Step Time Lambda 27565000 551300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09832e+03 1.16904e+04 9.29682e+00 4.76045e+01 -8.90805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36904e+04 -1.49019e+04 -1.22827e+05 3.07650e+04 -9.20621e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 -6.71269e+01 2.02401e-04 DD step 27569999 load imb.: force 3.0% Step Time Lambda 27570000 551400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15261e+03 1.19112e+04 1.98160e+01 5.06765e+01 -8.99641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35848e+04 -1.51082e+04 -1.23523e+05 3.04476e+04 -9.30753e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 3.30761e+01 1.95211e-04 DD step 27574999 load imb.: force 3.1% Step Time Lambda 27575000 551500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01228e+03 1.19814e+04 2.91697e+01 6.68981e+01 -8.94428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40103e+04 -1.50277e+04 -1.23391e+05 3.06494e+04 -9.27417e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 9.82272e+00 1.96619e-04 DD step 27579999 load imb.: force 1.2% Step Time Lambda 27580000 551600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31988e+03 1.18042e+04 2.36178e+01 7.63552e+01 -8.90319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37064e+04 -1.49807e+04 -1.22495e+05 3.03655e+04 -9.21295e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 1.13082e+01 2.03287e-04 DD step 27584999 load imb.: force 2.5% Step Time Lambda 27585000 551700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08769e+03 1.20177e+04 1.84689e+01 6.21913e+01 -8.86968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47403e+04 -1.50278e+04 -1.23279e+05 3.09738e+04 -9.23051e+04 Temperature Pressure (bar) Constr. rmsd 3.03360e+02 1.67993e+01 2.00978e-04 DD step 27589999 load imb.: force 2.1% Step Time Lambda 27590000 551800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09134e+03 1.19230e+04 3.19853e+01 8.34030e+01 -8.95743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41444e+04 -1.49380e+04 -1.23527e+05 3.04879e+04 -9.30391e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 1.80769e+00 1.99729e-04 DD step 27594999 load imb.: force 3.6% Step Time Lambda 27595000 551900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20221e+03 1.18303e+04 1.13399e+01 6.00985e+01 -8.90522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40041e+04 -1.49694e+04 -1.22922e+05 3.08494e+04 -9.20723e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 3.49764e+01 1.89096e-04 DD step 27599999 load imb.: force 3.8% Step Time Lambda 27600000 552000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06720e+03 1.18399e+04 1.42804e+01 6.15173e+01 -8.88441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40728e+04 -1.49440e+04 -1.22878e+05 3.03251e+04 -9.25529e+04 Temperature Pressure (bar) Constr. rmsd 2.97007e+02 2.51476e+01 1.96858e-04 DD step 27604999 load imb.: force 2.0% Step Time Lambda 27605000 552100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01239e+03 1.20670e+04 9.93616e+00 7.25452e+01 -8.85174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46572e+04 -1.50140e+04 -1.23027e+05 3.07633e+04 -9.22635e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 9.58062e+01 2.05076e-04 DD step 27609999 load imb.: force 2.4% Step Time Lambda 27610000 552200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00806e+03 1.19316e+04 2.22698e+01 5.85850e+01 -8.94702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40729e+04 -1.50902e+04 -1.23613e+05 3.07548e+04 -9.28579e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 7.37586e+01 1.90791e-04 DD step 27614999 load imb.: force 1.6% Step Time Lambda 27615000 552300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05948e+03 1.20464e+04 1.99331e+01 5.08626e+01 -8.89718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.50162e+04 -1.23398e+05 3.07855e+04 -9.26125e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 1.25735e+02 1.99474e-04 DD step 27619999 load imb.: force 1.9% Step Time Lambda 27620000 552400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94055e+03 1.18702e+04 2.95579e+01 6.17396e+01 -8.95559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40072e+04 -1.49832e+04 -1.23644e+05 3.08497e+04 -9.27947e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 -8.35091e+00 1.93444e-04 DD step 27624999 load imb.: force 2.7% Step Time Lambda 27625000 552500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03091e+03 1.19175e+04 1.73380e+01 7.00923e+01 -8.93825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41137e+04 -1.50606e+04 -1.23521e+05 3.07739e+04 -9.27470e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 2.97961e+01 1.99012e-04 DD step 27629999 load imb.: force 1.5% Step Time Lambda 27630000 552600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13663e+03 1.17961e+04 1.43636e+01 5.80852e+01 -8.90285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34510e+04 -1.49548e+04 -1.22429e+05 3.05108e+04 -9.19184e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 -2.25365e+01 1.96779e-04 DD step 27634999 load imb.: force 1.6% Step Time Lambda 27635000 552700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21510e+03 1.18978e+04 2.27769e+01 5.60973e+01 -8.97407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43422e+04 -1.50987e+04 -1.23990e+05 3.04575e+04 -9.35323e+04 Temperature Pressure (bar) Constr. rmsd 2.98304e+02 2.91105e+01 1.94315e-04 DD step 27639999 load imb.: force 2.3% Step Time Lambda 27640000 552800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95750e+03 1.17256e+04 2.77104e+01 5.64026e+01 -8.93497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40736e+04 -1.49068e+04 -1.23563e+05 3.05628e+04 -9.30000e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -2.35958e+01 2.00261e-04 DD step 27644999 load imb.: force 1.8% Step Time Lambda 27645000 552900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17814e+03 1.19557e+04 1.12252e+01 6.60988e+01 -8.91742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.51773e+04 -1.23957e+05 3.06531e+04 -9.33041e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -2.33935e+01 1.84310e-04 DD step 27649999 load imb.: force 1.7% Step Time Lambda 27650000 553000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89379e+03 1.19072e+04 1.86619e+01 4.93177e+01 -8.96150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36742e+04 -1.50033e+04 -1.23423e+05 3.02381e+04 -9.31854e+04 Temperature Pressure (bar) Constr. rmsd 2.96155e+02 -2.23366e+01 1.93013e-04 DD step 27654999 load imb.: force 3.7% Step Time Lambda 27655000 553100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91146e+03 1.16646e+04 2.18133e+01 5.67168e+01 -8.92326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34861e+04 -1.49467e+04 -1.23011e+05 3.09330e+04 -9.20778e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 1.02570e+01 1.91228e-04 DD step 27659999 load imb.: force 1.0% Step Time Lambda 27660000 553200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04501e+03 1.19538e+04 3.16163e+01 4.44689e+01 -8.93924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41854e+04 -1.51023e+04 -1.23605e+05 3.11324e+04 -9.24729e+04 Temperature Pressure (bar) Constr. rmsd 3.04914e+02 2.44222e+01 1.95984e-04 DD step 27664999 load imb.: force 2.6% Step Time Lambda 27665000 553300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06217e+03 1.19874e+04 2.43717e+01 6.58178e+01 -8.93596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43600e+04 -1.49579e+04 -1.23538e+05 3.08477e+04 -9.26901e+04 Temperature Pressure (bar) Constr. rmsd 3.02125e+02 4.99333e+01 1.97405e-04 DD step 27669999 load imb.: force 2.4% Step Time Lambda 27670000 553400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09276e+03 1.17914e+04 2.35366e+01 7.69328e+01 -8.92370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38422e+04 -1.49834e+04 -1.23078e+05 3.03333e+04 -9.27446e+04 Temperature Pressure (bar) Constr. rmsd 2.97087e+02 1.00538e+02 1.96459e-04 DD step 27674999 load imb.: force 2.6% Step Time Lambda 27675000 553500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06081e+03 1.18489e+04 2.36854e+01 6.55024e+01 -8.93296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35991e+04 -1.50222e+04 -1.22952e+05 3.07801e+04 -9.21719e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 4.00038e+01 1.90179e-04 DD step 27679999 load imb.: force 3.3% Step Time Lambda 27680000 553600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97285e+03 1.18103e+04 2.96390e+01 7.13190e+01 -8.96419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40603e+04 -1.50723e+04 -1.23890e+05 3.02754e+04 -9.36151e+04 Temperature Pressure (bar) Constr. rmsd 2.96520e+02 8.98531e+01 1.99803e-04 DD step 27684999 load imb.: force 2.4% Step Time Lambda 27685000 553700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16200e+03 1.18110e+04 1.31675e+01 7.59311e+01 -8.94358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37370e+04 -1.49532e+04 -1.23064e+05 3.14919e+04 -9.15719e+04 Temperature Pressure (bar) Constr. rmsd 3.08435e+02 -2.04641e+01 1.97444e-04 DD step 27689999 load imb.: force 3.1% Step Time Lambda 27690000 553800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04082e+03 1.20497e+04 2.24429e+01 5.74348e+01 -8.96668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41053e+04 -1.50987e+04 -1.23700e+05 3.07054e+04 -9.29950e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 5.85728e+01 1.93193e-04 DD step 27694999 load imb.: force 2.6% Step Time Lambda 27695000 553900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00966e+03 1.19451e+04 1.44903e+01 5.03504e+01 -8.94088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.50505e+04 -1.23855e+05 3.05799e+04 -9.32754e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 2.20153e+01 2.06600e-04 DD step 27699999 load imb.: force 1.5% Step Time Lambda 27700000 554000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88605e+03 1.19357e+04 1.49629e+01 4.91429e+01 -8.94600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42594e+04 -1.50823e+04 -1.23916e+05 3.09219e+04 -9.29940e+04 Temperature Pressure (bar) Constr. rmsd 3.02852e+02 8.22027e+01 1.95169e-04 DD step 27704999 load imb.: force 2.1% Step Time Lambda 27705000 554100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94488e+03 1.17819e+04 1.87291e+01 5.34921e+01 -8.93103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41310e+04 -1.48956e+04 -1.23538e+05 3.06763e+04 -9.28616e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 -1.11801e+02 1.89882e-04 DD step 27709999 load imb.: force 3.1% Step Time Lambda 27710000 554200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03577e+03 1.18435e+04 3.01060e+01 5.47390e+01 -8.95162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40517e+04 -1.50213e+04 -1.23625e+05 3.09645e+04 -9.26606e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 -4.39816e+01 1.93433e-04 DD step 27714999 load imb.: force 1.5% Step Time Lambda 27715000 554300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98175e+03 1.20537e+04 9.59213e+00 4.70575e+01 -8.93964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44534e+04 -1.51086e+04 -1.23866e+05 3.07791e+04 -9.30872e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 9.05481e+01 1.95380e-04 DD step 27719999 load imb.: force 3.0% Step Time Lambda 27720000 554400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00610e+03 1.19611e+04 1.94767e+01 5.25231e+01 -8.97402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42576e+04 -1.49356e+04 -1.23894e+05 3.03933e+04 -9.35009e+04 Temperature Pressure (bar) Constr. rmsd 2.97676e+02 3.59219e+01 2.03266e-04 DD step 27724999 load imb.: force 2.4% Step Time Lambda 27725000 554500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05488e+03 1.18507e+04 1.17144e+01 7.12851e+01 -8.90947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39168e+04 -1.50475e+04 -1.23071e+05 3.03569e+04 -9.27136e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 1.69648e+01 1.91640e-04 DD step 27729999 load imb.: force 3.8% Step Time Lambda 27730000 554600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13591e+03 1.20572e+04 1.58490e+01 6.13419e+01 -8.93603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42534e+04 -1.50872e+04 -1.23431e+05 3.08066e+04 -9.26241e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 -1.36276e+01 2.01461e-04 DD step 27734999 load imb.: force 3.1% Step Time Lambda 27735000 554700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08142e+03 1.18506e+04 1.33611e+01 6.60371e+01 -8.95833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34243e+04 -1.50177e+04 -1.23014e+05 3.03332e+04 -9.26806e+04 Temperature Pressure (bar) Constr. rmsd 2.97087e+02 3.12197e+01 1.86825e-04 DD step 27739999 load imb.: force 1.4% Step Time Lambda 27740000 554800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25436e+03 1.18517e+04 1.89433e+01 5.65552e+01 -8.95941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43303e+04 -1.49347e+04 -1.23678e+05 3.03390e+04 -9.33386e+04 Temperature Pressure (bar) Constr. rmsd 2.97143e+02 -6.21222e-01 1.86100e-04 DD step 27744999 load imb.: force 1.5% Step Time Lambda 27745000 554900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05840e+03 1.20139e+04 1.10304e+01 7.86789e+01 -8.92099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41202e+04 -1.51818e+04 -1.23350e+05 3.02479e+04 -9.31020e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 4.65712e+01 1.82788e-04 DD step 27749999 load imb.: force 2.7% Step Time Lambda 27750000 555000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16524e+03 1.20841e+04 1.51852e+01 4.13447e+01 -9.00894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46064e+04 -1.51091e+04 -1.24499e+05 3.10828e+04 -9.34163e+04 Temperature Pressure (bar) Constr. rmsd 3.04428e+02 -9.50803e+01 2.07193e-04 DD step 27754999 load imb.: force 2.2% Step Time Lambda 27755000 555100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95371e+03 1.17535e+04 2.29188e+01 5.43963e+01 -8.91132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33362e+04 -1.48331e+04 -1.22498e+05 3.06541e+04 -9.18440e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 4.60626e+01 1.99157e-04 DD step 27759999 load imb.: force 2.7% Step Time Lambda 27760000 555200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08471e+03 1.18467e+04 1.30427e+01 6.25428e+01 -8.93815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36997e+04 -1.48614e+04 -1.22935e+05 3.07409e+04 -9.21945e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 3.28916e+01 1.90788e-04 Writing checkpoint, step 27761525 at Sun Mar 8 03:49:23 2015 DD step 27764999 load imb.: force 2.5% Step Time Lambda 27765000 555300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00537e+03 1.20186e+04 1.55137e+01 6.62746e+01 -8.90935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39874e+04 -1.49976e+04 -1.22973e+05 3.04960e+04 -9.24767e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 -8.05582e+01 1.93669e-04 DD step 27769999 load imb.: force 3.9% Step Time Lambda 27770000 555400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00370e+03 1.20387e+04 1.21817e+01 6.71826e+01 -8.95555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45187e+04 -1.52608e+04 -1.24213e+05 3.02526e+04 -9.39606e+04 Temperature Pressure (bar) Constr. rmsd 2.96297e+02 -7.05136e+01 1.86495e-04 DD step 27774999 load imb.: force 3.6% Step Time Lambda 27775000 555500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22210e+03 1.19069e+04 1.72110e+01 5.63964e+01 -8.96686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39704e+04 -1.50050e+04 -1.23441e+05 3.05476e+04 -9.28936e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 -7.82673e+01 1.99012e-04 DD step 27779999 load imb.: force 3.2% Step Time Lambda 27780000 555600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21866e+03 1.20302e+04 2.87798e+01 5.67890e+01 -8.90483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40472e+04 -1.51764e+04 -1.22937e+05 3.03448e+04 -9.25927e+04 Temperature Pressure (bar) Constr. rmsd 2.97200e+02 -4.52979e+01 1.94152e-04 DD step 27784999 load imb.: force 4.2% Step Time Lambda 27785000 555700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13831e+03 1.16911e+04 1.61295e+01 5.63566e+01 -8.99650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33952e+04 -1.49353e+04 -1.23394e+05 3.08345e+04 -9.25591e+04 Temperature Pressure (bar) Constr. rmsd 3.01997e+02 -2.12776e+00 1.94114e-04 DD step 27789999 load imb.: force 3.8% Step Time Lambda 27790000 555800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90921e+03 1.18908e+04 1.70276e+01 6.79734e+01 -8.96911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36173e+04 -1.49879e+04 -1.23411e+05 3.02063e+04 -9.32050e+04 Temperature Pressure (bar) Constr. rmsd 2.95844e+02 -4.56158e+01 1.82390e-04 DD step 27794999 load imb.: force 2.1% Step Time Lambda 27795000 555900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04383e+03 1.19862e+04 2.88727e+01 5.17814e+01 -8.89512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44476e+04 -1.48963e+04 -1.23184e+05 3.06648e+04 -9.25196e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 -9.08923e+00 2.01079e-04 DD step 27799999 load imb.: force 2.8% Step Time Lambda 27800000 556000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17556e+03 1.20119e+04 2.16107e+01 5.47127e+01 -8.92973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45062e+04 -1.51535e+04 -1.23693e+05 3.07921e+04 -9.29010e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -1.28440e+01 2.04252e-04 DD step 27804999 load imb.: force 1.5% Step Time Lambda 27805000 556100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08920e+03 1.18992e+04 1.22508e+01 7.19875e+01 -8.88190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35931e+04 -1.50327e+04 -1.22372e+05 3.10349e+04 -9.13373e+04 Temperature Pressure (bar) Constr. rmsd 3.03959e+02 4.38581e+01 2.05766e-04 DD step 27809999 load imb.: force 2.6% Step Time Lambda 27810000 556200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07578e+03 1.18361e+04 2.05903e+01 7.00083e+01 -8.93335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34828e+04 -1.50235e+04 -1.22837e+05 3.07915e+04 -9.20459e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -2.18404e+01 1.92988e-04 DD step 27814999 load imb.: force 2.9% Step Time Lambda 27815000 556300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04181e+03 1.20097e+04 8.14981e+00 6.68235e+01 -8.90937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43064e+04 -1.50917e+04 -1.23365e+05 3.07854e+04 -9.25798e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 -2.77821e+01 1.98543e-04 DD step 27819999 load imb.: force 2.4% Step Time Lambda 27820000 556400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00305e+03 1.20414e+04 2.13398e+01 5.23312e+01 -8.95557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40831e+04 -1.51145e+04 -1.23635e+05 3.10387e+04 -9.25965e+04 Temperature Pressure (bar) Constr. rmsd 3.03996e+02 -7.71288e+01 1.99462e-04 DD step 27824999 load imb.: force 2.6% Step Time Lambda 27825000 556500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13839e+03 1.20548e+04 1.46487e+01 6.08815e+01 -8.89463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40104e+04 -1.51285e+04 -1.22816e+05 3.03619e+04 -9.24546e+04 Temperature Pressure (bar) Constr. rmsd 2.97368e+02 -2.27509e+00 1.90533e-04 DD step 27829999 load imb.: force 1.5% Step Time Lambda 27830000 556600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08964e+03 1.19512e+04 1.36304e+01 4.71483e+01 -8.90504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39791e+04 -1.50985e+04 -1.23026e+05 3.05045e+04 -9.25219e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 -9.91570e+01 1.96704e-04 DD step 27834999 load imb.: force 4.8% Step Time Lambda 27835000 556700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97464e+03 1.18285e+04 2.95554e+01 6.93456e+01 -8.94684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34576e+04 -1.48780e+04 -1.22902e+05 3.03916e+04 -9.25105e+04 Temperature Pressure (bar) Constr. rmsd 2.97658e+02 -6.41093e+01 1.94025e-04 DD step 27839999 load imb.: force 1.5% Step Time Lambda 27840000 556800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89697e+03 1.18181e+04 1.42806e+01 6.32407e+01 -8.92250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35840e+04 -1.49142e+04 -1.22931e+05 3.02906e+04 -9.26400e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 2.44526e+00 1.95262e-04 DD step 27844999 load imb.: force 4.4% Step Time Lambda 27845000 556900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95641e+03 1.18766e+04 1.89431e+01 7.49799e+01 -8.93958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36409e+04 -1.49092e+04 -1.23019e+05 3.10308e+04 -9.19882e+04 Temperature Pressure (bar) Constr. rmsd 3.03919e+02 -2.11020e+01 1.85579e-04 DD step 27849999 load imb.: force 1.7% Step Time Lambda 27850000 557000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97145e+03 1.20554e+04 1.69823e+01 6.34593e+01 -8.94884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38560e+04 -1.50373e+04 -1.23274e+05 3.09550e+04 -9.23194e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 -4.64208e+01 1.98709e-04 DD step 27854999 load imb.: force 2.7% Step Time Lambda 27855000 557100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09778e+03 1.20586e+04 2.02797e+01 6.05022e+01 -8.94790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39868e+04 -1.51047e+04 -1.23333e+05 3.06016e+04 -9.27317e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 -1.32120e+01 1.85101e-04 DD step 27859999 load imb.: force 1.3% Step Time Lambda 27860000 557200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07749e+03 1.18382e+04 1.94709e+01 5.76010e+01 -8.95759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38344e+04 -1.49830e+04 -1.23401e+05 3.04087e+04 -9.29918e+04 Temperature Pressure (bar) Constr. rmsd 2.97826e+02 -1.53809e+01 1.82849e-04 DD step 27864999 load imb.: force 2.4% Step Time Lambda 27865000 557300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98432e+03 1.19680e+04 1.14225e+01 4.99829e+01 -8.92565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39496e+04 -1.50746e+04 -1.23267e+05 3.05868e+04 -9.26802e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 -4.09793e+01 1.98145e-04 DD step 27869999 load imb.: force 2.5% Step Time Lambda 27870000 557400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01734e+03 1.19109e+04 1.40912e+01 5.70278e+01 -8.89118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42430e+04 -1.49620e+04 -1.23117e+05 3.05588e+04 -9.25586e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 4.52300e+01 2.01261e-04 DD step 27874999 load imb.: force 1.4% Step Time Lambda 27875000 557500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93003e+03 1.18820e+04 1.50413e+01 6.61035e+01 -8.94509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38057e+04 -1.50052e+04 -1.23369e+05 3.02778e+04 -9.30908e+04 Temperature Pressure (bar) Constr. rmsd 2.96544e+02 -2.14388e+01 1.87731e-04 DD step 27879999 load imb.: force 2.1% Step Time Lambda 27880000 557600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92727e+03 1.20597e+04 1.15074e+01 4.46461e+01 -8.92307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44287e+04 -1.50257e+04 -1.23642e+05 3.09916e+04 -9.26504e+04 Temperature Pressure (bar) Constr. rmsd 3.03535e+02 3.44418e+01 2.01911e-04 DD step 27884999 load imb.: force 4.3% Step Time Lambda 27885000 557700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13451e+03 1.21181e+04 3.28164e+01 5.16235e+01 -8.90082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47640e+04 -1.51832e+04 -1.23618e+05 3.03541e+04 -9.32642e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 -1.22209e+01 1.94123e-04 DD step 27889999 load imb.: force 2.2% Step Time Lambda 27890000 557800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09398e+03 1.18779e+04 6.82702e+00 6.59090e+01 -8.93402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37096e+04 -1.51072e+04 -1.23112e+05 3.06029e+04 -9.25094e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 8.67691e+00 2.00060e-04 DD step 27894999 load imb.: force 2.6% Step Time Lambda 27895000 557900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18008e+03 1.18633e+04 2.09347e+01 9.54343e+01 -8.91078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37889e+04 -1.48648e+04 -1.22602e+05 3.06249e+04 -9.19768e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 7.00723e+01 1.93448e-04 DD step 27899999 load imb.: force 1.7% Step Time Lambda 27900000 558000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23935e+03 1.18957e+04 3.02049e+01 5.21003e+01 -8.90260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.50821e+04 -1.22891e+05 3.06706e+04 -9.22203e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 1.61076e+01 1.96241e-04 DD step 27904999 load imb.: force 1.6% Step Time Lambda 27905000 558100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06932e+03 1.18126e+04 1.18147e+01 6.63167e+01 -8.99327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36038e+04 -1.49067e+04 -1.23483e+05 3.06868e+04 -9.27963e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 -6.48461e+01 1.95418e-04 DD step 27909999 load imb.: force 3.5% Step Time Lambda 27910000 558200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86390e+03 1.19007e+04 8.69517e+00 4.97589e+01 -8.86140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42088e+04 -1.48890e+04 -1.22889e+05 3.07477e+04 -9.21411e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 1.32068e+01 2.02484e-04 DD step 27914999 load imb.: force 1.8% Step Time Lambda 27915000 558300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17277e+03 1.18941e+04 1.19446e+01 4.51402e+01 -8.90865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33286e+04 -1.50423e+04 -1.22333e+05 3.06331e+04 -9.17004e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 -6.62630e+01 1.94957e-04 DD step 27919999 load imb.: force 3.2% Step Time Lambda 27920000 558400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87512e+03 1.17452e+04 2.03070e+01 6.66415e+01 -8.92711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36175e+04 -1.49224e+04 -1.23104e+05 3.07690e+04 -9.23347e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 5.62390e+01 2.08243e-04 DD step 27924999 load imb.: force 4.4% Step Time Lambda 27925000 558500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03347e+03 1.17969e+04 1.74413e+01 6.02553e+01 -8.88647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.50867e+04 -1.23443e+05 3.03419e+04 -9.31007e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 7.03730e+01 1.86286e-04 DD step 27929999 load imb.: force 2.7% Step Time Lambda 27930000 558600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97691e+03 1.18528e+04 1.90558e+01 6.53363e+01 -8.96248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39135e+04 -1.48922e+04 -1.23516e+05 3.07221e+04 -9.27943e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 7.17264e+01 2.00897e-04 DD step 27934999 load imb.: force 1.2% Step Time Lambda 27935000 558700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03070e+03 1.21172e+04 1.51347e+01 6.66368e+01 -8.95164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44411e+04 -1.52249e+04 -1.23953e+05 3.10898e+04 -9.28630e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 -7.19121e+01 1.98975e-04 DD step 27939999 load imb.: force 3.0% Step Time Lambda 27940000 558800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96338e+03 1.18302e+04 2.23684e+01 6.98537e+01 -8.92471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38887e+04 -1.48653e+04 -1.23115e+05 3.09059e+04 -9.22094e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 -2.23524e+01 2.04834e-04 DD step 27944999 load imb.: force 1.0% Step Time Lambda 27945000 558900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94670e+03 1.18167e+04 1.63904e+01 9.19450e+01 -8.90845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38830e+04 -1.48414e+04 -1.22937e+05 3.07348e+04 -9.22023e+04 Temperature Pressure (bar) Constr. rmsd 3.01020e+02 -6.26448e+01 1.91739e-04 DD step 27949999 load imb.: force 1.1% Step Time Lambda 27950000 559000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95202e+03 1.17690e+04 1.78203e+01 4.88887e+01 -8.92392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36325e+04 -1.49725e+04 -1.23056e+05 3.07663e+04 -9.22901e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 -8.97124e+01 1.97394e-04 DD step 27954999 load imb.: force 1.8% Step Time Lambda 27955000 559100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86712e+03 1.18277e+04 1.74313e+01 6.19813e+01 -8.89840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32901e+04 -1.48973e+04 -1.22397e+05 3.04430e+04 -9.19541e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 4.70688e+01 1.81780e-04 DD step 27959999 load imb.: force 3.2% Step Time Lambda 27960000 559200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00409e+03 1.18703e+04 1.10931e+01 6.37663e+01 -8.88344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42065e+04 -1.50067e+04 -1.23098e+05 3.07244e+04 -9.23739e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 -6.40377e+01 1.90514e-04 Writing checkpoint, step 27961155 at Sun Mar 8 04:04:23 2015 DD step 27964999 load imb.: force 3.4% Step Time Lambda 27965000 559300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12047e+03 1.17753e+04 1.28838e+01 4.35122e+01 -8.94393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33058e+04 -1.49443e+04 -1.22737e+05 3.01056e+04 -9.26317e+04 Temperature Pressure (bar) Constr. rmsd 2.94857e+02 2.48239e+01 1.85241e-04 DD step 27969999 load imb.: force 1.7% Step Time Lambda 27970000 559400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08603e+03 1.18564e+04 4.12663e+01 5.76279e+01 -8.91620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42261e+04 -1.50787e+04 -1.23425e+05 3.03097e+04 -9.31158e+04 Temperature Pressure (bar) Constr. rmsd 2.96856e+02 -5.02237e+01 1.90291e-04 DD step 27974999 load imb.: force 2.8% Step Time Lambda 27975000 559500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09428e+03 1.20945e+04 2.62955e+01 8.15961e+01 -8.95650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43583e+04 -1.51351e+04 -1.23762e+05 3.04451e+04 -9.33167e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 -6.01556e+00 2.05424e-04 DD step 27979999 load imb.: force 3.5% Step Time Lambda 27980000 559600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07176e+03 1.18966e+04 8.92586e+00 4.22491e+01 -8.97244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39749e+04 -1.49717e+04 -1.23651e+05 3.02460e+04 -9.34055e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 -6.33997e+01 1.92862e-04 DD step 27984999 load imb.: force 2.4% Step Time Lambda 27985000 559700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94248e+03 1.20505e+04 2.31493e+01 7.64160e+01 -8.94493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38943e+04 -1.51297e+04 -1.23381e+05 3.05199e+04 -9.28609e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -5.87145e+00 1.99669e-04 DD step 27989999 load imb.: force 1.7% Step Time Lambda 27990000 559800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26711e+03 1.18546e+04 1.07574e+01 5.32068e+01 -8.92005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34803e+04 -1.51307e+04 -1.22626e+05 3.05161e+04 -9.21096e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 -5.18664e+01 1.94677e-04 DD step 27994999 load imb.: force 3.7% Step Time Lambda 27995000 559900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05192e+03 1.18077e+04 8.02786e+00 5.63474e+01 -8.91069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40004e+04 -1.50685e+04 -1.23252e+05 3.05100e+04 -9.27418e+04 Temperature Pressure (bar) Constr. rmsd 2.98818e+02 7.50836e+01 1.94087e-04 DD step 27999999 load imb.: force 1.7% Step Time Lambda 28000000 560000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19895e+03 1.18085e+04 1.34697e+01 5.93140e+01 -8.92236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38227e+04 -1.52110e+04 -1.23177e+05 3.14394e+04 -9.17376e+04 Temperature Pressure (bar) Constr. rmsd 3.07921e+02 7.27592e+01 2.01508e-04 DD step 28004999 load imb.: force 1.7% Step Time Lambda 28005000 560100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01646e+03 1.18394e+04 1.74254e+01 7.04634e+01 -8.88380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39738e+04 -1.48962e+04 -1.22764e+05 3.08150e+04 -9.19492e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 5.71759e+01 1.96712e-04 DD step 28009999 load imb.: force 2.1% Step Time Lambda 28010000 560200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97137e+03 1.19165e+04 1.70909e+01 6.57662e+01 -8.90761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46688e+04 -1.50917e+04 -1.23866e+05 3.09038e+04 -9.29622e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 1.26174e+02 1.98488e-04 DD step 28014999 load imb.: force 2.8% Step Time Lambda 28015000 560300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06979e+03 1.16993e+04 3.09264e+01 6.70195e+01 -8.89328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40024e+04 -1.51722e+04 -1.23240e+05 3.03845e+04 -9.28559e+04 Temperature Pressure (bar) Constr. rmsd 2.97589e+02 3.50271e+01 2.01436e-04 DD step 28019999 load imb.: force 2.5% Step Time Lambda 28020000 560400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98585e+03 1.19467e+04 2.70943e+01 5.73855e+01 -8.94926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37491e+04 -1.48781e+04 -1.23103e+05 3.07500e+04 -9.23528e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 8.40063e+01 2.07031e-04 DD step 28024999 load imb.: force 2.4% Step Time Lambda 28025000 560500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92028e+03 1.19326e+04 1.57529e+01 4.79964e+01 -8.93901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37459e+04 -1.48965e+04 -1.23116e+05 3.04794e+04 -9.26364e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 -4.08837e+00 1.90189e-04 DD step 28029999 load imb.: force 1.9% Step Time Lambda 28030000 560600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97148e+03 1.19909e+04 1.12151e+01 5.87048e+01 -8.85329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43478e+04 -1.50623e+04 -1.22911e+05 3.10418e+04 -9.18688e+04 Temperature Pressure (bar) Constr. rmsd 3.04027e+02 9.38260e+01 2.05422e-04 DD step 28034999 load imb.: force 2.7% Step Time Lambda 28035000 560700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96345e+03 1.22064e+04 1.99804e+01 6.67647e+01 -8.94543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43293e+04 -1.52284e+04 -1.23755e+05 3.07255e+04 -9.30298e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -7.21305e+01 2.00785e-04 DD step 28039999 load imb.: force 1.7% Step Time Lambda 28040000 560800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11411e+03 1.19937e+04 1.76811e+01 5.69203e+01 -8.89954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39973e+04 -1.51040e+04 -1.22914e+05 3.08842e+04 -9.20301e+04 Temperature Pressure (bar) Constr. rmsd 3.02484e+02 -1.91116e+01 2.05782e-04 DD step 28044999 load imb.: force 1.5% Step Time Lambda 28045000 560900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04817e+03 1.20853e+04 1.81563e+01 6.75992e+01 -8.90317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42377e+04 -1.50719e+04 -1.23122e+05 3.09575e+04 -9.21646e+04 Temperature Pressure (bar) Constr. rmsd 3.03201e+02 3.52654e+01 1.93909e-04 DD step 28049999 load imb.: force 3.2% Step Time Lambda 28050000 561000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08585e+03 1.19347e+04 4.32072e+01 6.72047e+01 -8.91191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36606e+04 -1.48795e+04 -1.22528e+05 3.01370e+04 -9.23914e+04 Temperature Pressure (bar) Constr. rmsd 2.95165e+02 -6.11420e+01 2.01018e-04 DD step 28054999 load imb.: force 2.0% Step Time Lambda 28055000 561100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05991e+03 1.18239e+04 1.72067e+01 8.90215e+01 -8.93625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34290e+04 -1.50983e+04 -1.22900e+05 3.10749e+04 -9.18249e+04 Temperature Pressure (bar) Constr. rmsd 3.04351e+02 -8.86505e+01 2.10359e-04 DD step 28059999 load imb.: force 5.2% Step Time Lambda 28060000 561200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02462e+03 1.19778e+04 1.42009e+01 5.65696e+01 -8.97557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39713e+04 -1.49772e+04 -1.23631e+05 3.06951e+04 -9.29359e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 -5.09636e+01 1.91485e-04 DD step 28064999 load imb.: force 2.3% Step Time Lambda 28065000 561300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07757e+03 1.17217e+04 2.49055e+01 6.15797e+01 -8.89715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37529e+04 -1.49556e+04 -1.22794e+05 3.09299e+04 -9.18644e+04 Temperature Pressure (bar) Constr. rmsd 3.02930e+02 -5.66717e+01 2.07761e-04 DD step 28069999 load imb.: force 2.5% Step Time Lambda 28070000 561400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24696e+03 1.18673e+04 1.84179e+01 5.76165e+01 -8.94998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37969e+04 -1.50163e+04 -1.23123e+05 3.10174e+04 -9.21052e+04 Temperature Pressure (bar) Constr. rmsd 3.03788e+02 -2.61406e+01 1.88812e-04 DD step 28074999 load imb.: force 3.9% Step Time Lambda 28075000 561500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89735e+03 1.19635e+04 8.13349e+00 7.43027e+01 -8.90898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35404e+04 -1.50057e+04 -1.22693e+05 3.11629e+04 -9.15297e+04 Temperature Pressure (bar) Constr. rmsd 3.05213e+02 1.16604e+01 1.95306e-04 DD step 28079999 load imb.: force 2.0% Step Time Lambda 28080000 561600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15148e+03 1.18850e+04 2.46957e+01 7.78031e+01 -8.96353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38275e+04 -1.50177e+04 -1.23342e+05 3.03764e+04 -9.29651e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 1.52831e+02 1.90802e-04 DD step 28084999 load imb.: force 4.1% Step Time Lambda 28085000 561700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21476e+03 1.21402e+04 3.85426e+01 5.11607e+01 -8.96980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41664e+04 -1.52043e+04 -1.23624e+05 3.02685e+04 -9.33556e+04 Temperature Pressure (bar) Constr. rmsd 2.96453e+02 -1.65157e+01 1.96318e-04 DD step 28089999 load imb.: force 1.8% Step Time Lambda 28090000 561800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04718e+03 1.19077e+04 1.86941e+01 6.54549e+01 -8.95181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39019e+04 -1.51269e+04 -1.23508e+05 3.09990e+04 -9.25088e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 6.06874e+00 2.01244e-04 DD step 28094999 load imb.: force 6.7% Step Time Lambda 28095000 561900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00433e+03 1.16707e+04 2.41630e+01 7.78410e+01 -8.88223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38578e+04 -1.48373e+04 -1.22740e+05 3.04521e+04 -9.22883e+04 Temperature Pressure (bar) Constr. rmsd 2.98251e+02 -3.82830e+01 1.92879e-04 DD step 28099999 load imb.: force 2.8% Step Time Lambda 28100000 562000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16792e+03 1.19130e+04 1.65859e+01 7.08083e+01 -8.95177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45567e+04 -1.50885e+04 -1.23995e+05 3.08146e+04 -9.31799e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 9.56678e+01 2.01992e-04 DD step 28104999 load imb.: force 2.6% Step Time Lambda 28105000 562100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08773e+03 1.19308e+04 2.27317e+01 6.65079e+01 -8.88785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37689e+04 -1.50787e+04 -1.22618e+05 3.08542e+04 -9.17642e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 -2.93780e+01 2.19951e-04 DD step 28109999 load imb.: force 3.7% Step Time Lambda 28110000 562200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00371e+03 1.20998e+04 2.14028e+01 7.01006e+01 -8.87492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40772e+04 -1.50504e+04 -1.22682e+05 3.06787e+04 -9.20030e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 9.98247e+01 2.01763e-04 DD step 28114999 load imb.: force 3.6% Step Time Lambda 28115000 562300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05436e+03 1.20732e+04 2.12181e+01 6.39899e+01 -8.90167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.51464e+04 -1.23235e+05 3.05689e+04 -9.26660e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 -1.35406e+01 1.93580e-04 DD step 28119999 load imb.: force 1.7% Step Time Lambda 28120000 562400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05806e+03 1.17410e+04 1.00340e+01 7.75411e+01 -8.92160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43189e+04 -1.49978e+04 -1.23646e+05 3.07447e+04 -9.29014e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 1.28612e+02 1.96441e-04 DD step 28124999 load imb.: force 2.1% Step Time Lambda 28125000 562500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03390e+03 1.18687e+04 1.18345e+01 6.91847e+01 -8.89201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.51552e+04 -1.23348e+05 3.05008e+04 -9.28471e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 -3.12777e+01 1.93813e-04 DD step 28129999 load imb.: force 3.1% Step Time Lambda 28130000 562600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18230e+03 1.17883e+04 1.94137e+01 7.85899e+01 -8.91078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35709e+04 -1.49691e+04 -1.22579e+05 3.10874e+04 -9.14917e+04 Temperature Pressure (bar) Constr. rmsd 3.04473e+02 5.69551e+01 2.05420e-04 DD step 28134999 load imb.: force 2.5% Step Time Lambda 28135000 562700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00124e+03 1.18441e+04 2.31531e+01 6.91819e+01 -8.90888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44281e+04 -1.51116e+04 -1.23691e+05 3.11996e+04 -9.24912e+04 Temperature Pressure (bar) Constr. rmsd 3.05572e+02 -2.84673e+00 1.92141e-04 DD step 28139999 load imb.: force 2.3% Step Time Lambda 28140000 562800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10599e+03 1.20660e+04 1.45569e+01 3.65219e+01 -8.92126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41626e+04 -1.50843e+04 -1.23236e+05 3.08436e+04 -9.23928e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 1.21886e+02 2.05122e-04 DD step 28144999 load imb.: force 4.1% Step Time Lambda 28145000 562900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84109e+03 1.15926e+04 1.84259e+01 5.83073e+01 -8.96262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36285e+04 -1.49144e+04 -1.23659e+05 3.06954e+04 -9.29633e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 -8.78616e+01 1.91040e-04 DD step 28149999 load imb.: force 2.5% Step Time Lambda 28150000 563000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91885e+03 1.18257e+04 9.86187e+00 8.12430e+01 -8.90015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45789e+04 -1.51256e+04 -1.23870e+05 3.09030e+04 -9.29674e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 -4.98510e+01 1.93131e-04 DD step 28154999 load imb.: force 4.3% Step Time Lambda 28155000 563100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09304e+03 1.19426e+04 1.01617e+01 5.88471e+01 -8.89957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39314e+04 -1.50412e+04 -1.22864e+05 3.05643e+04 -9.22994e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 -8.68036e-01 1.89684e-04 DD step 28159999 load imb.: force 4.4% Step Time Lambda 28160000 563200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12922e+03 1.18940e+04 1.08332e+01 6.07776e+01 -8.93632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35852e+04 -1.48786e+04 -1.22732e+05 3.03921e+04 -9.23401e+04 Temperature Pressure (bar) Constr. rmsd 2.97664e+02 4.77963e+01 1.93738e-04 Writing checkpoint, step 28160855 at Sun Mar 8 04:19:23 2015 DD step 28164999 load imb.: force 2.8% Step Time Lambda 28165000 563300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09059e+03 1.19728e+04 9.14321e+00 6.78874e+01 -8.98200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39198e+04 -1.50388e+04 -1.23638e+05 3.03131e+04 -9.33250e+04 Temperature Pressure (bar) Constr. rmsd 2.96890e+02 -4.20249e+01 1.91739e-04 DD step 28169999 load imb.: force 1.7% Step Time Lambda 28170000 563400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09176e+03 1.18756e+04 2.34088e+01 4.53871e+01 -8.95242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35779e+04 -1.49869e+04 -1.23053e+05 3.10634e+04 -9.19895e+04 Temperature Pressure (bar) Constr. rmsd 3.04238e+02 -7.11983e+00 2.08785e-04 DD step 28174999 load imb.: force 3.8% Step Time Lambda 28175000 563500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21082e+03 1.18467e+04 1.72869e+01 6.23523e+01 -8.90543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36538e+04 -1.49344e+04 -1.22505e+05 3.03993e+04 -9.21060e+04 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 1.26292e+01 1.96136e-04 DD step 28179999 load imb.: force 3.7% Step Time Lambda 28180000 563600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17195e+03 1.18818e+04 1.82125e+01 9.46943e+01 -8.92494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36947e+04 -1.51448e+04 -1.22922e+05 3.08963e+04 -9.20260e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 -4.50180e+01 1.96432e-04 DD step 28184999 load imb.: force 1.1% Step Time Lambda 28185000 563700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20509e+03 1.19479e+04 1.75185e+01 7.88112e+01 -8.94478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39432e+04 -1.50828e+04 -1.23225e+05 3.01667e+04 -9.30578e+04 Temperature Pressure (bar) Constr. rmsd 2.95456e+02 1.96291e+01 1.83815e-04 DD step 28189999 load imb.: force 4.6% Step Time Lambda 28190000 563800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85644e+03 1.22579e+04 2.43260e+01 5.94538e+01 -8.97469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43332e+04 -1.50605e+04 -1.23942e+05 3.02573e+04 -9.36852e+04 Temperature Pressure (bar) Constr. rmsd 2.96343e+02 -1.21707e+02 2.00006e-04 DD step 28194999 load imb.: force 1.6% Step Time Lambda 28195000 563900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10357e+03 1.20594e+04 2.91927e+01 6.11044e+01 -8.89793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39939e+04 -1.50842e+04 -1.22804e+05 3.06911e+04 -9.21130e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 3.10654e+01 1.86157e-04 DD step 28199999 load imb.: force 3.8% Step Time Lambda 28200000 564000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23147e+03 1.19567e+04 1.65308e+01 4.92764e+01 -8.95367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40974e+04 -1.50019e+04 -1.23382e+05 3.02954e+04 -9.30865e+04 Temperature Pressure (bar) Constr. rmsd 2.96717e+02 6.45909e+01 1.94173e-04 DD step 28204999 load imb.: force 3.2% Step Time Lambda 28205000 564100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23023e+03 1.17516e+04 1.62732e+01 8.61893e+01 -8.93483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37289e+04 -1.50070e+04 -1.23000e+05 3.08118e+04 -9.21882e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 3.24216e+01 2.01873e-04 DD step 28209999 load imb.: force 2.1% Step Time Lambda 28210000 564200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09944e+03 1.20393e+04 1.34686e+01 5.29072e+01 -8.91054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39610e+04 -1.51149e+04 -1.22976e+05 3.07528e+04 -9.22235e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 2.38732e+01 1.90942e-04 DD step 28214999 load imb.: force 3.5% Step Time Lambda 28215000 564300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14306e+03 1.18077e+04 2.17876e+01 6.95158e+01 -8.89792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39982e+04 -1.49017e+04 -1.22837e+05 3.05955e+04 -9.22416e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 1.26152e+02 2.11341e-04 DD step 28219999 load imb.: force 3.3% Step Time Lambda 28220000 564400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88342e+03 1.19990e+04 2.28907e+01 5.95504e+01 -8.92989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35079e+04 -1.50694e+04 -1.22911e+05 3.05395e+04 -9.23718e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 7.24759e+01 1.98152e-04 DD step 28224999 load imb.: force 4.4% Step Time Lambda 28225000 564500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24561e+03 1.18781e+04 1.12993e+01 5.98344e+01 -8.94371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44222e+04 -1.51851e+04 -1.23849e+05 3.09375e+04 -9.29119e+04 Temperature Pressure (bar) Constr. rmsd 3.03005e+02 5.50617e+01 2.04445e-04 DD step 28229999 load imb.: force 1.6% Step Time Lambda 28230000 564600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04478e+03 1.20559e+04 1.38763e+01 4.70712e+01 -8.93770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42899e+04 -1.50992e+04 -1.23604e+05 3.10049e+04 -9.25995e+04 Temperature Pressure (bar) Constr. rmsd 3.03665e+02 -1.81482e+01 2.01008e-04 DD step 28234999 load imb.: force 3.1% Step Time Lambda 28235000 564700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09755e+03 1.19985e+04 3.40920e+01 5.50609e+01 -8.92931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36837e+04 -1.50656e+04 -1.22857e+05 3.04121e+04 -9.24450e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -5.08215e+01 1.95502e-04 DD step 28239999 load imb.: force 2.0% Step Time Lambda 28240000 564800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08756e+03 1.19207e+04 2.37945e+01 7.09277e+01 -8.97421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36683e+04 -1.50018e+04 -1.23309e+05 3.04294e+04 -9.28798e+04 Temperature Pressure (bar) Constr. rmsd 2.98029e+02 -6.18731e+01 1.88337e-04 DD step 28244999 load imb.: force 1.1% Step Time Lambda 28245000 564900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99408e+03 1.19093e+04 1.55536e+01 6.36573e+01 -8.92188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34254e+04 -1.49469e+04 -1.22608e+05 3.05298e+04 -9.20787e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -2.35545e+01 2.00348e-04 DD step 28249999 load imb.: force 3.7% Step Time Lambda 28250000 565000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97478e+03 1.19437e+04 9.99672e+00 7.21490e+01 -8.88586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41391e+04 -1.49045e+04 -1.22902e+05 3.06924e+04 -9.22091e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 1.05325e+02 1.91596e-04 DD step 28254999 load imb.: force 4.2% Step Time Lambda 28255000 565100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93471e+03 1.18207e+04 1.11019e+01 6.74712e+01 -8.91725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36169e+04 -1.48993e+04 -1.22855e+05 3.11601e+04 -9.16947e+04 Temperature Pressure (bar) Constr. rmsd 3.05185e+02 -3.00644e+01 1.92217e-04 DD step 28259999 load imb.: force 3.9% Step Time Lambda 28260000 565200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03106e+03 1.19408e+04 1.88366e+01 5.27053e+01 -8.89871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41022e+04 -1.51099e+04 -1.23156e+05 3.10060e+04 -9.21498e+04 Temperature Pressure (bar) Constr. rmsd 3.03676e+02 2.37437e+01 1.95715e-04 DD step 28264999 load imb.: force 2.7% Step Time Lambda 28265000 565300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04779e+03 1.17783e+04 1.80213e+01 5.88204e+01 -8.90859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35350e+04 -1.50249e+04 -1.22743e+05 3.11166e+04 -9.16263e+04 Temperature Pressure (bar) Constr. rmsd 3.04759e+02 -1.24062e+02 1.90560e-04 DD step 28269999 load imb.: force 3.8% Step Time Lambda 28270000 565400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89376e+03 1.18851e+04 1.30908e+01 4.05317e+01 -8.93064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39903e+04 -1.49171e+04 -1.23381e+05 3.03142e+04 -9.30670e+04 Temperature Pressure (bar) Constr. rmsd 2.96901e+02 -2.79253e+01 2.01481e-04 DD step 28274999 load imb.: force 2.2% Step Time Lambda 28275000 565500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89732e+03 1.17854e+04 1.45903e+01 4.54887e+01 -8.90550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43627e+04 -1.50017e+04 -1.23677e+05 3.06595e+04 -9.30170e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -1.21123e+01 2.02615e-04 DD step 28279999 load imb.: force 1.7% Step Time Lambda 28280000 565600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84058e+03 1.20412e+04 2.64089e+01 4.40993e+01 -8.91716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42420e+04 -1.50231e+04 -1.23484e+05 3.05346e+04 -9.29499e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 -4.58614e+01 1.98183e-04 DD step 28284999 load imb.: force 2.9% Step Time Lambda 28285000 565700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94112e+03 1.18375e+04 2.28488e+01 4.93162e+01 -8.91053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33058e+04 -1.48102e+04 -1.22371e+05 3.01153e+04 -9.22554e+04 Temperature Pressure (bar) Constr. rmsd 2.94952e+02 4.14802e+01 1.87444e-04 DD step 28289999 load imb.: force 3.4% Step Time Lambda 28290000 565800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13287e+03 1.16481e+04 8.19665e+00 5.84399e+01 -8.95814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34182e+04 -1.49990e+04 -1.23151e+05 3.06304e+04 -9.25204e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 1.65609e+00 1.96019e-04 DD step 28294999 load imb.: force 0.9% Step Time Lambda 28295000 565900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19443e+03 1.19235e+04 1.65021e+01 5.11364e+01 -8.92841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37593e+04 -1.51059e+04 -1.22964e+05 3.05729e+04 -9.23909e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 -4.50433e+00 2.05339e-04 DD step 28299999 load imb.: force 1.5% Step Time Lambda 28300000 566000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96356e+03 1.20841e+04 1.39200e+01 6.25268e+01 -8.92647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43259e+04 -1.51954e+04 -1.23662e+05 3.04731e+04 -9.31888e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 -8.65317e+01 2.03809e-04 DD step 28304999 load imb.: force 2.9% Step Time Lambda 28305000 566100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38834e+03 1.20898e+04 1.92611e+01 6.97583e+01 -8.94805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41740e+04 -1.51694e+04 -1.23257e+05 3.09888e+04 -9.22678e+04 Temperature Pressure (bar) Constr. rmsd 3.03508e+02 1.98394e+01 2.02881e-04 DD step 28309999 load imb.: force 4.2% Step Time Lambda 28310000 566200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98406e+03 1.17824e+04 2.60459e+01 6.40505e+01 -8.91828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34332e+04 -1.49243e+04 -1.22684e+05 3.03706e+04 -9.23132e+04 Temperature Pressure (bar) Constr. rmsd 2.97453e+02 -4.84641e+01 1.89062e-04 DD step 28314999 load imb.: force 2.3% Step Time Lambda 28315000 566300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15672e+03 1.20809e+04 9.40007e+00 7.60607e+01 -8.91764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39857e+04 -1.51281e+04 -1.22967e+05 3.09734e+04 -9.19939e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 1.29414e+01 2.00539e-04 DD step 28319999 load imb.: force 2.4% Step Time Lambda 28320000 566400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05860e+03 1.18781e+04 9.91164e+00 6.60401e+01 -8.93326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41175e+04 -1.51431e+04 -1.23581e+05 3.07127e+04 -9.28679e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 9.86706e+01 2.02398e-04 DD step 28324999 load imb.: force 1.6% Step Time Lambda 28325000 566500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08093e+03 1.17066e+04 9.94078e+00 6.73602e+01 -8.94159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35937e+04 -1.49626e+04 -1.23107e+05 3.07916e+04 -9.23157e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 5.81435e+01 2.01344e-04 DD step 28329999 load imb.: force 4.4% Step Time Lambda 28330000 566600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95276e+03 1.17179e+04 1.52393e+01 4.67930e+01 -8.95618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36617e+04 -1.49087e+04 -1.23400e+05 3.07507e+04 -9.26488e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 2.68236e+01 1.95937e-04 DD step 28334999 load imb.: force 1.5% Step Time Lambda 28335000 566700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27515e+03 1.17872e+04 2.01884e+01 7.47994e+01 -8.88976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34199e+04 -1.51240e+04 -1.22284e+05 3.12528e+04 -9.10314e+04 Temperature Pressure (bar) Constr. rmsd 3.06093e+02 -4.82975e+01 1.98591e-04 DD step 28339999 load imb.: force 2.3% Step Time Lambda 28340000 566800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05377e+03 1.18177e+04 1.99969e+01 6.23100e+01 -8.92045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43090e+04 -1.51099e+04 -1.23670e+05 3.05262e+04 -9.31434e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -6.93107e+01 1.94059e-04 DD step 28344999 load imb.: force 3.0% Step Time Lambda 28345000 566900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77097e+03 1.16374e+04 1.21774e+01 7.49077e+01 -8.92912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40475e+04 -1.49083e+04 -1.23751e+05 3.06326e+04 -9.31189e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -4.66919e+01 1.98056e-04 DD step 28349999 load imb.: force 2.0% Step Time Lambda 28350000 567000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06524e+03 1.18771e+04 1.05397e+01 4.95322e+01 -8.96177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38090e+04 -1.50665e+04 -1.23491e+05 3.05572e+04 -9.29335e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 -4.27742e+01 1.95523e-04 DD step 28354999 load imb.: force 5.4% Step Time Lambda 28355000 567100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05623e+03 1.20542e+04 1.90261e+01 5.77752e+01 -8.90305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40862e+04 -1.49523e+04 -1.22882e+05 3.10874e+04 -9.17943e+04 Temperature Pressure (bar) Constr. rmsd 3.04473e+02 -1.05668e+02 2.08279e-04 DD step 28359999 load imb.: force 2.1% Step Time Lambda 28360000 567200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15225e+03 1.19682e+04 1.60023e+01 4.83900e+01 -8.99055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36487e+04 -1.51063e+04 -1.23476e+05 3.07121e+04 -9.27635e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 -2.92220e+01 2.00928e-04 Writing checkpoint, step 28360395 at Sun Mar 8 04:34:23 2015 DD step 28364999 load imb.: force 1.7% Step Time Lambda 28365000 567300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15628e+03 1.18066e+04 1.82478e+01 5.19014e+01 -8.95504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40225e+04 -1.51088e+04 -1.23649e+05 3.03861e+04 -9.32625e+04 Temperature Pressure (bar) Constr. rmsd 2.97605e+02 6.20193e+00 2.10805e-04 DD step 28369999 load imb.: force 2.3% Step Time Lambda 28370000 567400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08767e+03 1.17564e+04 1.92055e+01 4.45092e+01 -8.95315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35012e+04 -1.48787e+04 -1.23004e+05 3.04173e+04 -9.25863e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 1.42111e+01 2.00172e-04 DD step 28374999 load imb.: force 3.4% Step Time Lambda 28375000 567500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09977e+03 1.19866e+04 6.30450e+00 4.94734e+01 -8.92744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41208e+04 -1.52103e+04 -1.23463e+05 3.03894e+04 -9.30739e+04 Temperature Pressure (bar) Constr. rmsd 2.97638e+02 -4.84550e+01 1.92476e-04 DD step 28379999 load imb.: force 3.8% Step Time Lambda 28380000 567600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30555e+03 1.19444e+04 1.98280e+01 5.14808e+01 -8.91510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39669e+04 -1.50666e+04 -1.22863e+05 3.12338e+04 -9.16294e+04 Temperature Pressure (bar) Constr. rmsd 3.05907e+02 -6.47852e+01 1.94635e-04 DD step 28384999 load imb.: force 3.0% Step Time Lambda 28385000 567700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23424e+03 1.19537e+04 2.08283e+01 6.46474e+01 -8.94096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41429e+04 -1.50898e+04 -1.23369e+05 3.08667e+04 -9.25022e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 5.38397e+01 2.11319e-04 DD step 28389999 load imb.: force 3.0% Step Time Lambda 28390000 567800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21730e+03 1.19564e+04 1.79950e+01 4.98882e+01 -8.93943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40895e+04 -1.51453e+04 -1.23387e+05 3.08207e+04 -9.25667e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 4.35329e+01 1.94131e-04 DD step 28394999 load imb.: force 4.5% Step Time Lambda 28395000 567900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97828e+03 1.18981e+04 1.21075e+01 6.64688e+01 -8.89622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49306e+04 -1.49156e+04 -1.23853e+05 3.03479e+04 -9.35055e+04 Temperature Pressure (bar) Constr. rmsd 2.97231e+02 9.95728e+01 1.93364e-04 DD step 28399999 load imb.: force 3.1% Step Time Lambda 28400000 568000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96297e+03 1.19413e+04 1.76025e+01 6.93499e+01 -8.88579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44608e+04 -1.51027e+04 -1.23430e+05 3.04354e+04 -9.29948e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 4.21745e+00 1.95216e-04 DD step 28404999 load imb.: force 2.0% Step Time Lambda 28405000 568100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22997e+03 1.17907e+04 2.18785e+01 7.17116e+01 -8.93642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41112e+04 -1.50433e+04 -1.23404e+05 3.06993e+04 -9.27051e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 5.61302e+01 2.00847e-04 DD step 28409999 load imb.: force 2.6% Step Time Lambda 28410000 568200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98760e+03 1.20552e+04 2.77364e+01 6.17094e+01 -8.90338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43756e+04 -1.49855e+04 -1.23263e+05 3.06492e+04 -9.26135e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 3.95100e+01 1.99742e-04 DD step 28414999 load imb.: force 3.2% Step Time Lambda 28415000 568300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90196e+03 1.19495e+04 1.26938e+01 5.78071e+01 -8.91074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46391e+04 -1.49996e+04 -1.23824e+05 3.07570e+04 -9.30671e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 8.87509e+01 2.12786e-04 DD step 28419999 load imb.: force 2.4% Step Time Lambda 28420000 568400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07978e+03 1.18368e+04 1.99044e+01 4.55692e+01 -8.96840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40531e+04 -1.51140e+04 -1.23869e+05 3.07764e+04 -9.30927e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 6.00204e+01 2.05406e-04 DD step 28424999 load imb.: force 2.5% Step Time Lambda 28425000 568500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99426e+03 1.19720e+04 2.79358e+01 6.54240e+01 -8.93943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38298e+04 -1.49825e+04 -1.23147e+05 3.06733e+04 -9.24735e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 -5.75711e+01 2.07510e-04 DD step 28429999 load imb.: force 1.3% Step Time Lambda 28430000 568600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13640e+03 1.20557e+04 1.92813e+01 7.20294e+01 -8.92896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40513e+04 -1.50453e+04 -1.23103e+05 3.05293e+04 -9.25736e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 7.32487e+01 1.90091e-04 DD step 28434999 load imb.: force 2.8% Step Time Lambda 28435000 568700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04688e+03 1.19336e+04 1.18729e+01 3.09797e+01 -8.90303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43597e+04 -1.49291e+04 -1.23296e+05 3.11919e+04 -9.21040e+04 Temperature Pressure (bar) Constr. rmsd 3.05497e+02 4.25877e+01 2.01118e-04 DD step 28439999 load imb.: force 1.8% Step Time Lambda 28440000 568800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01494e+03 1.18263e+04 9.68911e+00 4.74956e+01 -8.89195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38466e+04 -1.49638e+04 -1.22832e+05 3.05189e+04 -9.23127e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 -2.72763e+01 1.94915e-04 DD step 28444999 load imb.: force 3.0% Step Time Lambda 28445000 568900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94859e+03 1.18952e+04 1.18436e+01 4.60195e+01 -8.90320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42470e+04 -1.48510e+04 -1.23228e+05 3.05643e+04 -9.26640e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 1.27002e+02 2.04401e-04 DD step 28449999 load imb.: force 3.4% Step Time Lambda 28450000 569000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11604e+03 1.20756e+04 1.75064e+01 6.21258e+01 -8.98485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37732e+04 -1.50696e+04 -1.23420e+05 3.06561e+04 -9.27639e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 -8.85734e+01 1.88301e-04 DD step 28454999 load imb.: force 2.3% Step Time Lambda 28455000 569100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17465e+03 1.20369e+04 2.37006e+01 5.41564e+01 -8.94755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38958e+04 -1.51161e+04 -1.23198e+05 3.05702e+04 -9.26278e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 2.57509e+01 2.01633e-04 DD step 28459999 load imb.: force 3.3% Step Time Lambda 28460000 569200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13759e+03 1.19311e+04 1.82593e+01 6.73243e+01 -8.97398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39844e+04 -1.52042e+04 -1.23774e+05 3.01409e+04 -9.36333e+04 Temperature Pressure (bar) Constr. rmsd 2.95203e+02 -4.98056e+01 1.98698e-04 DD step 28464999 load imb.: force 3.5% Step Time Lambda 28465000 569300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10160e+03 1.19178e+04 1.70266e+01 5.75866e+01 -8.92750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34453e+04 -1.50415e+04 -1.22668e+05 3.04271e+04 -9.22408e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 2.35494e+01 1.93210e-04 DD step 28469999 load imb.: force 3.2% Step Time Lambda 28470000 569400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08246e+03 1.18652e+04 1.94831e+01 5.33842e+01 -8.95277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38194e+04 -1.50352e+04 -1.23362e+05 3.02583e+04 -9.31034e+04 Temperature Pressure (bar) Constr. rmsd 2.96354e+02 -2.19792e+01 1.93798e-04 DD step 28474999 load imb.: force 2.2% Step Time Lambda 28475000 569500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09561e+03 1.18535e+04 2.21559e+01 4.59227e+01 -8.87118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39099e+04 -1.50700e+04 -1.22674e+05 3.05401e+04 -9.21344e+04 Temperature Pressure (bar) Constr. rmsd 2.99113e+02 -3.47997e+01 1.96307e-04 DD step 28479999 load imb.: force 2.8% Step Time Lambda 28480000 569600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04818e+03 1.17587e+04 3.09332e+01 3.01930e+01 -8.94253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37349e+04 -1.50239e+04 -1.23316e+05 3.08453e+04 -9.24708e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 6.80119e+00 1.92573e-04 DD step 28484999 load imb.: force 3.9% Step Time Lambda 28485000 569700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15673e+03 1.18209e+04 2.31082e+01 6.58159e+01 -8.98998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35666e+04 -1.49682e+04 -1.23368e+05 3.08509e+04 -9.25171e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -7.14463e+01 1.98844e-04 DD step 28489999 load imb.: force 5.1% Step Time Lambda 28490000 569800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11170e+03 1.18299e+04 1.42896e+01 7.29230e+01 -8.97208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37487e+04 -1.50437e+04 -1.23484e+05 3.03200e+04 -9.31644e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 4.53281e+01 1.89944e-04 DD step 28494999 load imb.: force 1.6% Step Time Lambda 28495000 569900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12086e+03 1.16917e+04 1.58087e+01 7.41135e+01 -8.94460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35304e+04 -1.50418e+04 -1.23116e+05 3.01816e+04 -9.29341e+04 Temperature Pressure (bar) Constr. rmsd 2.95602e+02 2.54093e+01 1.93103e-04 DD step 28499999 load imb.: force 2.7% Step Time Lambda 28500000 570000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21327e+03 1.18215e+04 1.77382e+01 6.47425e+01 -8.97431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34085e+04 -1.49522e+04 -1.22987e+05 3.08166e+04 -9.21701e+04 Temperature Pressure (bar) Constr. rmsd 3.01822e+02 8.79607e-01 1.92012e-04 DD step 28504999 load imb.: force 2.4% Step Time Lambda 28505000 570100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12484e+03 1.18829e+04 1.53888e+01 5.78178e+01 -8.92535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44208e+04 -1.51222e+04 -1.23716e+05 3.07009e+04 -9.30147e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 5.17811e+01 1.94675e-04 DD step 28509999 load imb.: force 2.9% Step Time Lambda 28510000 570200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90475e+03 1.19987e+04 1.86953e+01 5.21833e+01 -8.90815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41948e+04 -1.49639e+04 -1.23266e+05 3.00078e+04 -9.32580e+04 Temperature Pressure (bar) Constr. rmsd 2.93900e+02 8.24398e+00 2.08621e-04 DD step 28514999 load imb.: force 3.8% Step Time Lambda 28515000 570300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06303e+03 1.16844e+04 9.13655e+00 6.32756e+01 -8.95041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35589e+04 -1.49873e+04 -1.23230e+05 3.03702e+04 -9.28602e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 7.74735e+01 1.97813e-04 DD step 28519999 load imb.: force 3.7% Step Time Lambda 28520000 570400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97878e+03 1.21059e+04 8.83906e+00 5.05612e+01 -8.90761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43601e+04 -1.51527e+04 -1.23445e+05 3.11195e+04 -9.23254e+04 Temperature Pressure (bar) Constr. rmsd 3.04787e+02 5.49042e+01 2.02253e-04 DD step 28524999 load imb.: force 3.5% Step Time Lambda 28525000 570500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95369e+03 1.18479e+04 1.32508e+01 4.58647e+01 -8.91038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34908e+04 -1.49174e+04 -1.22651e+05 3.10710e+04 -9.15803e+04 Temperature Pressure (bar) Constr. rmsd 3.04313e+02 -8.24274e+00 1.93404e-04 DD step 28529999 load imb.: force 2.2% Step Time Lambda 28530000 570600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22656e+03 1.20379e+04 2.18942e+01 5.41423e+01 -8.94809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43035e+04 -1.51850e+04 -1.23629e+05 3.05812e+04 -9.30477e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 -9.66390e-01 1.96155e-04 DD step 28534999 load imb.: force 2.8% Step Time Lambda 28535000 570700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96040e+03 1.17985e+04 1.39413e+01 7.16575e+01 -8.98096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29623e+04 -1.48258e+04 -1.22753e+05 3.10160e+04 -9.17372e+04 Temperature Pressure (bar) Constr. rmsd 3.03774e+02 -3.16963e+01 1.98071e-04 DD step 28539999 load imb.: force 1.8% Step Time Lambda 28540000 570800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08510e+03 1.17399e+04 2.39669e+01 4.31413e+01 -8.93328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39582e+04 -1.49739e+04 -1.23373e+05 3.05732e+04 -9.27995e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 1.47841e+02 1.98187e-04 DD step 28544999 load imb.: force 1.7% Step Time Lambda 28545000 570900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90162e+03 1.19335e+04 6.53080e+00 6.40188e+01 -8.99279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33878e+04 -1.49624e+04 -1.23372e+05 3.06688e+04 -9.27036e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 -1.04572e+02 1.92505e-04 DD step 28549999 load imb.: force 2.3% Step Time Lambda 28550000 571000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13094e+03 1.17772e+04 2.48717e+01 5.17539e+01 -8.91607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39061e+04 -1.51034e+04 -1.23185e+05 3.06907e+04 -9.24948e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -1.47014e+01 1.97096e-04 DD step 28554999 load imb.: force 2.1% Step Time Lambda 28555000 571100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22126e+03 1.16679e+04 1.71608e+01 6.54447e+01 -8.89762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37151e+04 -1.50657e+04 -1.22785e+05 3.08182e+04 -9.19671e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 1.20897e+01 2.00738e-04 Writing checkpoint, step 28559960 at Sun Mar 8 04:49:23 2015 DD step 28559999 load imb.: force 1.9% Step Time Lambda 28560000 571200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07302e+03 1.19209e+04 1.08901e+01 6.60182e+01 -8.89761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41137e+04 -1.52297e+04 -1.23249e+05 3.07475e+04 -9.25012e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 -3.42776e+01 2.02763e-04 DD step 28564999 load imb.: force 3.4% Step Time Lambda 28565000 571300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04235e+03 1.20594e+04 7.77989e+00 6.94059e+01 -8.94294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40946e+04 -1.51166e+04 -1.23462e+05 3.11464e+04 -9.23153e+04 Temperature Pressure (bar) Constr. rmsd 3.05051e+02 -2.06098e+01 2.03710e-04 DD step 28569999 load imb.: force 2.6% Step Time Lambda 28570000 571400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03056e+03 1.19458e+04 1.83736e+01 3.76903e+01 -8.93513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41265e+04 -1.50312e+04 -1.23476e+05 3.09662e+04 -9.25102e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 -2.45147e+01 2.06341e-04 DD step 28574999 load imb.: force 2.9% Step Time Lambda 28575000 571500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17139e+03 1.19729e+04 1.54246e+01 8.04608e+01 -8.88729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37254e+04 -1.51111e+04 -1.22469e+05 3.11123e+04 -9.13570e+04 Temperature Pressure (bar) Constr. rmsd 3.04717e+02 -8.49044e+00 2.11832e-04 DD step 28579999 load imb.: force 2.3% Step Time Lambda 28580000 571600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15720e+03 1.19034e+04 1.55475e+01 6.10130e+01 -8.92898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35084e+04 -1.49760e+04 -1.22637e+05 3.05354e+04 -9.21017e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 2.38612e+01 1.95826e-04 DD step 28584999 load imb.: force 4.1% Step Time Lambda 28585000 571700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10877e+03 1.19871e+04 1.04515e+01 7.55432e+01 -8.90967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38203e+04 -1.51232e+04 -1.22858e+05 3.10126e+04 -9.18458e+04 Temperature Pressure (bar) Constr. rmsd 3.03740e+02 -4.13820e+01 1.97886e-04 DD step 28589999 load imb.: force 3.1% Step Time Lambda 28590000 571800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24802e+03 1.21381e+04 1.43299e+01 5.51414e+01 -8.94427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44793e+04 -1.51097e+04 -1.23576e+05 3.08371e+04 -9.27390e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 3.29811e+01 1.97093e-04 DD step 28594999 load imb.: force 3.6% Step Time Lambda 28595000 571900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90270e+03 1.20389e+04 1.15850e+01 4.41429e+01 -8.92621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.49686e+04 -1.23210e+05 3.05006e+04 -9.27098e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 -4.91781e+01 2.02078e-04 DD step 28599999 load imb.: force 2.4% Step Time Lambda 28600000 572000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06653e+03 1.18430e+04 1.24769e+01 5.42480e+01 -8.96437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36357e+04 -1.50241e+04 -1.23327e+05 3.09508e+04 -9.23765e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 9.65779e+01 2.07449e-04 DD step 28604999 load imb.: force 3.2% Step Time Lambda 28605000 572100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33726e+03 1.17246e+04 1.29361e+01 5.50460e+01 -8.97423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32385e+04 -1.47761e+04 -1.22627e+05 3.04372e+04 -9.21900e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 -1.84994e+01 2.02301e-04 DD step 28609999 load imb.: force 3.0% Step Time Lambda 28610000 572200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95479e+03 1.19360e+04 1.44984e+01 6.46359e+01 -8.89088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40354e+04 -1.50098e+04 -1.22984e+05 3.07675e+04 -9.22165e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 -2.68769e+01 1.92362e-04 DD step 28614999 load imb.: force 3.4% Step Time Lambda 28615000 572300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97650e+03 1.19808e+04 1.01657e+01 8.84641e+01 -8.92992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.49540e+04 -1.23284e+05 3.11855e+04 -9.20984e+04 Temperature Pressure (bar) Constr. rmsd 3.05434e+02 -5.29514e+00 1.95318e-04 DD step 28619999 load imb.: force 2.7% Step Time Lambda 28620000 572400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05385e+03 1.19875e+04 1.19516e+01 5.65975e+01 -8.92067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41343e+04 -1.50704e+04 -1.23301e+05 3.03352e+04 -9.29663e+04 Temperature Pressure (bar) Constr. rmsd 2.97106e+02 -4.29671e+01 1.88963e-04 DD step 28624999 load imb.: force 3.0% Step Time Lambda 28625000 572500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10638e+03 1.18506e+04 1.70519e+01 6.37261e+01 -8.97709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38993e+04 -1.51408e+04 -1.23773e+05 3.10608e+04 -9.27124e+04 Temperature Pressure (bar) Constr. rmsd 3.04213e+02 4.29134e+00 2.10383e-04 DD step 28629999 load imb.: force 3.1% Step Time Lambda 28630000 572600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01644e+03 1.17612e+04 5.82362e+00 4.23360e+01 -8.97718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39591e+04 -1.50392e+04 -1.23944e+05 3.02867e+04 -9.36577e+04 Temperature Pressure (bar) Constr. rmsd 2.96631e+02 -3.98600e+00 2.05787e-04 DD step 28634999 load imb.: force 3.1% Step Time Lambda 28635000 572700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17147e+03 1.21453e+04 6.15980e+00 4.80837e+01 -8.92480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43722e+04 -1.50939e+04 -1.23343e+05 3.08513e+04 -9.24919e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 8.27580e+01 2.07387e-04 DD step 28639999 load imb.: force 1.4% Step Time Lambda 28640000 572800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97792e+03 1.19345e+04 1.41464e+01 8.68328e+01 -8.90597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43627e+04 -1.50644e+04 -1.23473e+05 3.04842e+04 -9.29892e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 3.80620e+01 2.06263e-04 DD step 28644999 load imb.: force 1.5% Step Time Lambda 28645000 572900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03070e+03 1.17949e+04 1.06085e+01 3.87881e+01 -9.00642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33664e+04 -1.50408e+04 -1.23596e+05 3.04793e+04 -9.31172e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 2.03850e+01 1.93756e-04 DD step 28649999 load imb.: force 2.8% Step Time Lambda 28650000 573000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98487e+03 1.16819e+04 1.82509e+01 7.79990e+01 -8.99121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28031e+04 -1.47949e+04 -1.22747e+05 3.08421e+04 -9.19051e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 6.52270e+01 1.93901e-04 DD step 28654999 load imb.: force 4.3% Step Time Lambda 28655000 573100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23952e+03 1.19133e+04 1.86972e+01 8.34921e+01 -8.92450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44927e+04 -1.50666e+04 -1.23549e+05 3.05226e+04 -9.30268e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 7.44178e+01 2.04036e-04 DD step 28659999 load imb.: force 2.7% Step Time Lambda 28660000 573200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96133e+03 1.19329e+04 5.95794e+00 6.30235e+01 -8.90092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40835e+04 -1.49088e+04 -1.23038e+05 3.04387e+04 -9.25996e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 7.61783e+01 1.96652e-04 DD step 28664999 load imb.: force 3.7% Step Time Lambda 28665000 573300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05191e+03 1.20752e+04 2.62046e+01 7.86079e+01 -8.93783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.50287e+04 -1.23641e+05 3.06057e+04 -9.30351e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 3.54598e+00 1.99592e-04 DD step 28669999 load imb.: force 2.8% Step Time Lambda 28670000 573400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12396e+03 1.19795e+04 2.65150e+01 5.41835e+01 -8.93987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38006e+04 -1.51106e+04 -1.23126e+05 3.05428e+04 -9.25830e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 -2.61704e+01 1.97998e-04 DD step 28674999 load imb.: force 2.8% Step Time Lambda 28675000 573500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00381e+03 1.19166e+04 1.30962e+01 5.17625e+01 -9.00294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39355e+04 -1.49007e+04 -1.23880e+05 3.05795e+04 -9.33007e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 2.41331e+01 1.93498e-04 DD step 28679999 load imb.: force 2.2% Step Time Lambda 28680000 573600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87694e+03 1.18834e+04 1.92096e+01 5.76538e+01 -8.95532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46716e+04 -1.50496e+04 -1.24437e+05 3.04233e+04 -9.40139e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 -8.39856e-01 1.93822e-04 DD step 28684999 load imb.: force 3.9% Step Time Lambda 28685000 573700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97271e+03 1.18273e+04 1.28558e+01 3.97835e+01 -8.91907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36695e+04 -1.50117e+04 -1.23019e+05 3.06456e+04 -9.23736e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 -1.67336e+01 1.99150e-04 DD step 28689999 load imb.: force 4.0% Step Time Lambda 28690000 573800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80517e+03 1.19254e+04 9.11327e+00 4.75770e+01 -8.85661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34611e+04 -1.49770e+04 -1.22217e+05 3.04524e+04 -9.17646e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 -3.21199e+01 2.00543e-04 DD step 28694999 load imb.: force 2.2% Step Time Lambda 28695000 573900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22164e+03 1.19073e+04 2.08569e+01 6.37729e+01 -8.94315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39568e+04 -1.50593e+04 -1.23234e+05 3.03432e+04 -9.28908e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 5.89415e+01 1.93758e-04 DD step 28699999 load imb.: force 3.8% Step Time Lambda 28700000 574000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97980e+03 1.19465e+04 1.84368e+01 5.32710e+01 -8.92587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42524e+04 -1.50509e+04 -1.23564e+05 3.05467e+04 -9.30172e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 -3.22221e+01 1.89393e-04 DD step 28704999 load imb.: force 2.8% Step Time Lambda 28705000 574100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27804e+03 1.18822e+04 2.05267e+01 4.73321e+01 -8.93481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43877e+04 -1.51912e+04 -1.23699e+05 3.07102e+04 -9.29887e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -2.06910e+00 1.88706e-04 DD step 28709999 load imb.: force 2.5% Step Time Lambda 28710000 574200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27058e+03 1.20262e+04 1.27171e+01 5.53172e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46277e+04 -1.51394e+04 -1.23784e+05 3.03615e+04 -9.34227e+04 Temperature Pressure (bar) Constr. rmsd 2.97364e+02 1.19309e+02 2.03317e-04 DD step 28714999 load imb.: force 1.9% Step Time Lambda 28715000 574300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92339e+03 1.19716e+04 2.28920e+01 4.73395e+01 -8.92057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41851e+04 -1.50478e+04 -1.23473e+05 3.05962e+04 -9.28772e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 1.90250e+01 1.92406e-04 DD step 28719999 load imb.: force 1.9% Step Time Lambda 28720000 574400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09908e+03 1.17382e+04 1.89092e+01 6.12325e+01 -8.95974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32609e+04 -1.49312e+04 -1.22872e+05 3.05393e+04 -9.23329e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 4.50255e+00 1.99478e-04 DD step 28724999 load imb.: force 3.5% Step Time Lambda 28725000 574500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10087e+03 1.20027e+04 8.58762e+00 6.02153e+01 -8.89301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38112e+04 -1.51438e+04 -1.22713e+05 3.09445e+04 -9.17682e+04 Temperature Pressure (bar) Constr. rmsd 3.03074e+02 -3.73330e+01 2.01132e-04 DD step 28729999 load imb.: force 2.7% Step Time Lambda 28730000 574600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04973e+03 1.20536e+04 1.63717e+01 7.51725e+01 -8.93175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45653e+04 -1.51679e+04 -1.23856e+05 3.07486e+04 -9.31071e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 1.09819e+02 1.93904e-04 DD step 28734999 load imb.: force 1.5% Step Time Lambda 28735000 574700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99645e+03 1.21117e+04 1.56637e+01 5.71573e+01 -8.90047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39963e+04 -1.50210e+04 -1.22841e+05 3.02144e+04 -9.26266e+04 Temperature Pressure (bar) Constr. rmsd 2.95923e+02 -7.76292e+01 2.08483e-04 DD step 28739999 load imb.: force 2.7% Step Time Lambda 28740000 574800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92670e+03 1.19684e+04 1.24528e+01 4.94075e+01 -8.88916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42067e+04 -1.50229e+04 -1.23164e+05 3.05941e+04 -9.25701e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 1.19573e+02 1.98555e-04 DD step 28744999 load imb.: force 2.1% Step Time Lambda 28745000 574900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01118e+03 1.18178e+04 2.41869e+01 5.19422e+01 -8.95401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38773e+04 -1.49969e+04 -1.23509e+05 3.03583e+04 -9.31508e+04 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 -1.18479e+02 1.84374e-04 DD step 28749999 load imb.: force 2.2% Step Time Lambda 28750000 575000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20968e+03 1.20494e+04 1.70510e+01 5.58799e+01 -8.92929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38678e+04 -1.51757e+04 -1.23004e+05 3.04612e+04 -9.25432e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 -8.71176e+01 1.97040e-04 DD step 28754999 load imb.: force 2.6% Step Time Lambda 28755000 575100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95248e+03 1.18837e+04 1.15066e+01 5.49483e+01 -8.97043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36051e+04 -1.47990e+04 -1.23206e+05 3.04387e+04 -9.27670e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 1.93257e+01 1.81617e-04 Writing checkpoint, step 28759555 at Sun Mar 8 05:04:23 2015 DD step 28759999 load imb.: force 3.5% Step Time Lambda 28760000 575200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06383e+03 1.18674e+04 2.97717e+01 5.73712e+01 -8.89191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38720e+04 -1.50530e+04 -1.22826e+05 3.08550e+04 -9.19707e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 -7.03865e+01 1.92630e-04 DD step 28764999 load imb.: force 2.9% Step Time Lambda 28765000 575300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09480e+03 1.18372e+04 1.87421e+01 5.38445e+01 -8.90998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41049e+04 -1.50286e+04 -1.23229e+05 3.07977e+04 -9.24309e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 1.09850e+02 2.03819e-04 DD step 28769999 load imb.: force 3.6% Step Time Lambda 28770000 575400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12463e+03 1.18350e+04 2.75990e+01 7.80104e+01 -8.88726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39300e+04 -1.50221e+04 -1.22759e+05 3.07491e+04 -9.20103e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -1.99342e+01 1.99255e-04 DD step 28774999 load imb.: force 3.5% Step Time Lambda 28775000 575500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19477e+03 1.18008e+04 2.11836e+01 6.32616e+01 -8.91523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36260e+04 -1.50243e+04 -1.22723e+05 3.07299e+04 -9.19926e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 -5.56853e+01 2.00830e-04 DD step 28779999 load imb.: force 2.8% Step Time Lambda 28780000 575600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99467e+03 1.20994e+04 2.97911e+01 4.39545e+01 -8.98498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44999e+04 -1.50529e+04 -1.24235e+05 3.11987e+04 -9.30361e+04 Temperature Pressure (bar) Constr. rmsd 3.05563e+02 -2.61570e+01 1.96924e-04 DD step 28784999 load imb.: force 2.1% Step Time Lambda 28785000 575700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83916e+03 1.20715e+04 2.33825e+01 4.81765e+01 -8.87748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.49349e+04 -1.22947e+05 3.11182e+04 -9.18285e+04 Temperature Pressure (bar) Constr. rmsd 3.04775e+02 5.01000e+01 1.93417e-04 DD step 28789999 load imb.: force 2.9% Step Time Lambda 28790000 575800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84781e+03 1.17202e+04 1.07435e+01 8.31335e+01 -8.92362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39171e+04 -1.48937e+04 -1.23385e+05 3.03184e+04 -9.30668e+04 Temperature Pressure (bar) Constr. rmsd 2.96941e+02 -5.98415e+01 1.92639e-04 DD step 28794999 load imb.: force 3.5% Step Time Lambda 28795000 575900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01151e+03 1.20292e+04 1.64761e+01 6.83329e+01 -8.88795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43765e+04 -1.52005e+04 -1.23331e+05 3.03280e+04 -9.30031e+04 Temperature Pressure (bar) Constr. rmsd 2.97035e+02 -8.69559e+01 1.90923e-04 DD step 28799999 load imb.: force 1.8% Step Time Lambda 28800000 576000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93252e+03 1.17099e+04 1.08154e+01 5.02894e+01 -8.93187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36488e+04 -1.48528e+04 -1.23117e+05 3.05625e+04 -9.25542e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 -2.54571e+01 1.93614e-04 DD step 28804999 load imb.: force 2.7% Step Time Lambda 28805000 576100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93108e+03 1.15514e+04 2.00191e+01 5.75383e+01 -8.96506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33288e+04 -1.49266e+04 -1.23346e+05 3.04684e+04 -9.28775e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 -1.31264e+01 1.81942e-04 DD step 28809999 load imb.: force 2.7% Step Time Lambda 28810000 576200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99363e+03 1.16921e+04 2.45955e+01 5.60891e+01 -8.97499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36650e+04 -1.47976e+04 -1.23446e+05 3.08757e+04 -9.25705e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 -6.99391e+01 1.91325e-04 DD step 28814999 load imb.: force 5.6% Step Time Lambda 28815000 576300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16177e+03 1.20093e+04 1.69161e+01 3.63661e+01 -8.91726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42118e+04 -1.50013e+04 -1.23161e+05 3.04422e+04 -9.27191e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 3.71513e+01 1.92618e-04 DD step 28819999 load imb.: force 2.0% Step Time Lambda 28820000 576400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99029e+03 1.18131e+04 8.59051e+00 5.52518e+01 -8.93796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41002e+04 -1.49962e+04 -1.23609e+05 3.06460e+04 -9.29627e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 3.16657e+01 1.93295e-04 DD step 28824999 load imb.: force 4.2% Step Time Lambda 28825000 576500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10417e+03 1.21661e+04 1.40117e+01 5.51147e+01 -8.85938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42438e+04 -1.49869e+04 -1.22485e+05 3.07562e+04 -9.17289e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 1.28750e+01 2.01844e-04 DD step 28829999 load imb.: force 1.3% Step Time Lambda 28830000 576600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94934e+03 1.19211e+04 1.43864e+01 6.79326e+01 -8.92732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37726e+04 -1.49661e+04 -1.23059e+05 3.04748e+04 -9.25843e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 -2.14610e+01 2.11766e-04 DD step 28834999 load imb.: force 1.8% Step Time Lambda 28835000 576700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13778e+03 1.19013e+04 2.02303e+01 7.36934e+01 -8.89263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40179e+04 -1.49517e+04 -1.22763e+05 3.09907e+04 -9.17722e+04 Temperature Pressure (bar) Constr. rmsd 3.03526e+02 1.46960e+01 1.92484e-04 DD step 28839999 load imb.: force 3.8% Step Time Lambda 28840000 576800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97081e+03 1.19384e+04 1.46216e+01 6.30732e+01 -8.97896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38605e+04 -1.49838e+04 -1.23647e+05 3.00599e+04 -9.35871e+04 Temperature Pressure (bar) Constr. rmsd 2.94409e+02 -4.06734e+01 1.86388e-04 DD step 28844999 load imb.: force 1.2% Step Time Lambda 28845000 576900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12885e+03 1.20330e+04 1.90414e+01 6.68855e+01 -8.90795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39311e+04 -1.50252e+04 -1.22788e+05 3.08117e+04 -9.19762e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 4.56916e+01 1.94044e-04 DD step 28849999 load imb.: force 2.5% Step Time Lambda 28850000 577000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95403e+03 1.17373e+04 2.31308e+01 6.22455e+01 -8.87315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40813e+04 -1.48445e+04 -1.22881e+05 3.09793e+04 -9.19012e+04 Temperature Pressure (bar) Constr. rmsd 3.03415e+02 8.42089e+01 2.06670e-04 DD step 28854999 load imb.: force 2.5% Step Time Lambda 28855000 577100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10463e+03 1.18602e+04 1.89759e+01 6.41773e+01 -8.85399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44591e+04 -1.50744e+04 -1.23025e+05 3.05892e+04 -9.24362e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 1.09018e+02 2.00492e-04 DD step 28859999 load imb.: force 3.4% Step Time Lambda 28860000 577200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30113e+03 1.17852e+04 1.11525e+01 6.08090e+01 -8.95571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31524e+04 -1.50542e+04 -1.22605e+05 3.10442e+04 -9.15613e+04 Temperature Pressure (bar) Constr. rmsd 3.04050e+02 4.01577e+01 2.00700e-04 DD step 28864999 load imb.: force 2.8% Step Time Lambda 28865000 577300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95164e+03 1.18912e+04 1.59072e+01 7.03756e+01 -8.96268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33811e+04 -1.49401e+04 -1.23019e+05 3.03726e+04 -9.26462e+04 Temperature Pressure (bar) Constr. rmsd 2.97473e+02 -1.84187e+01 1.98844e-04 DD step 28869999 load imb.: force 2.5% Step Time Lambda 28870000 577400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98319e+03 1.19368e+04 1.73928e+01 6.70402e+01 -8.89416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39441e+04 -1.50139e+04 -1.22895e+05 3.08166e+04 -9.20786e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 6.33694e+01 1.89356e-04 DD step 28874999 load imb.: force 0.8% Step Time Lambda 28875000 577500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11671e+03 1.16167e+04 5.92430e+00 6.25130e+01 -8.95625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36197e+04 -1.49020e+04 -1.23282e+05 3.08954e+04 -9.23870e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 -1.96576e+01 1.97392e-04 DD step 28879999 load imb.: force 2.8% Step Time Lambda 28880000 577600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14395e+03 1.17727e+04 1.74003e+01 5.11000e+01 -8.89166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41940e+04 -1.50840e+04 -1.23209e+05 3.06057e+04 -9.26037e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -4.89207e+01 1.93569e-04 DD step 28884999 load imb.: force 1.6% Step Time Lambda 28885000 577700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00767e+03 1.16742e+04 7.59550e+00 5.29225e+01 -8.89275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33648e+04 -1.47894e+04 -1.22339e+05 3.07850e+04 -9.15544e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 3.81688e+01 2.04065e-04 DD step 28889999 load imb.: force 4.2% Step Time Lambda 28890000 577800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97885e+03 1.17835e+04 1.32695e+01 4.04525e+01 -8.92327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33389e+04 -1.48804e+04 -1.22636e+05 3.02785e+04 -9.23574e+04 Temperature Pressure (bar) Constr. rmsd 2.96551e+02 -1.18933e+02 1.78852e-04 DD step 28894999 load imb.: force 2.5% Step Time Lambda 28895000 577900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17395e+03 1.17216e+04 1.14928e+01 5.21520e+01 -8.94060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39327e+04 -1.50226e+04 -1.23402e+05 3.07413e+04 -9.26608e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 9.70249e+01 2.04819e-04 DD step 28899999 load imb.: force 1.6% Step Time Lambda 28900000 578000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08752e+03 1.17970e+04 1.39388e+01 6.04731e+01 -8.92368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39014e+04 -1.50764e+04 -1.23256e+05 3.07855e+04 -9.24702e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 -7.78246e+01 1.96672e-04 DD step 28904999 load imb.: force 1.5% Step Time Lambda 28905000 578100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99846e+03 1.16866e+04 1.03502e+01 3.54046e+01 -8.92964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33428e+04 -1.49357e+04 -1.22844e+05 3.04674e+04 -9.23767e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 -5.64699e+01 1.92480e-04 DD step 28909999 load imb.: force 2.5% Step Time Lambda 28910000 578200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08171e+03 1.19032e+04 8.05392e+00 5.17979e+01 -8.94530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41721e+04 -1.51441e+04 -1.23724e+05 3.08536e+04 -9.28708e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 6.70191e+01 2.03334e-04 DD step 28914999 load imb.: force 2.1% Step Time Lambda 28915000 578300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02136e+03 1.21721e+04 2.01693e+01 7.78175e+01 -8.92988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43904e+04 -1.52483e+04 -1.23646e+05 2.99567e+04 -9.36893e+04 Temperature Pressure (bar) Constr. rmsd 2.93399e+02 -7.49672e+01 1.80387e-04 DD step 28919999 load imb.: force 3.3% Step Time Lambda 28920000 578400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11659e+03 1.18511e+04 2.06662e+01 5.64723e+01 -8.92067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36487e+04 -1.49115e+04 -1.22722e+05 3.05162e+04 -9.22058e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 -7.03730e+01 2.07967e-04 DD step 28924999 load imb.: force 2.5% Step Time Lambda 28925000 578500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88785e+03 1.19909e+04 1.68789e+01 7.00410e+01 -8.92394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39466e+04 -1.50227e+04 -1.23243e+05 3.06994e+04 -9.25436e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 1.70784e+01 2.10940e-04 DD step 28929999 load imb.: force 2.2% Step Time Lambda 28930000 578600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23902e+03 1.19391e+04 1.14075e+01 5.57320e+01 -8.94491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40580e+04 -1.52407e+04 -1.23503e+05 3.10652e+04 -9.24373e+04 Temperature Pressure (bar) Constr. rmsd 3.04256e+02 -2.02488e+01 2.03623e-04 DD step 28934999 load imb.: force 2.6% Step Time Lambda 28935000 578700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11658e+03 1.18194e+04 1.45433e+01 5.73545e+01 -8.95399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37698e+04 -1.49884e+04 -1.23290e+05 3.10272e+04 -9.22631e+04 Temperature Pressure (bar) Constr. rmsd 3.03884e+02 6.91501e+01 1.98495e-04 DD step 28939999 load imb.: force 3.6% Step Time Lambda 28940000 578800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05232e+03 1.19671e+04 1.71787e+01 6.54144e+01 -8.91802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39869e+04 -1.50679e+04 -1.23133e+05 3.07433e+04 -9.23897e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 7.76896e+01 1.93066e-04 DD step 28944999 load imb.: force 4.5% Step Time Lambda 28945000 578900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18773e+03 1.20381e+04 1.45938e+01 6.14394e+01 -8.95564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44564e+04 -1.51247e+04 -1.23836e+05 3.06767e+04 -9.31590e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 -8.88307e+00 1.98119e-04 DD step 28949999 load imb.: force 2.3% Step Time Lambda 28950000 579000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23059e+03 1.18376e+04 1.27871e+01 5.20625e+01 -8.91616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42221e+04 -1.52010e+04 -1.23452e+05 3.06551e+04 -9.27966e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 2.99160e+01 2.01142e-04 DD step 28954999 load imb.: force 4.1% Step Time Lambda 28955000 579100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94761e+03 1.18633e+04 1.48154e+01 5.53190e+01 -8.97074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40798e+04 -1.51012e+04 -1.24007e+05 3.12222e+04 -9.27852e+04 Temperature Pressure (bar) Constr. rmsd 3.05793e+02 -3.08767e+01 1.95368e-04 Writing checkpoint, step 28959175 at Sun Mar 8 05:19:23 2015 DD step 28959999 load imb.: force 3.9% Step Time Lambda 28960000 579200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97827e+03 1.18118e+04 1.58948e+01 6.11292e+01 -8.93730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42776e+04 -1.49722e+04 -1.23756e+05 3.07748e+04 -9.29809e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 1.19257e+00 1.96153e-04 DD step 28964999 load imb.: force 2.6% Step Time Lambda 28965000 579300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06574e+03 1.19549e+04 2.33729e+01 7.21038e+01 -8.93792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41078e+04 -1.50280e+04 -1.23399e+05 3.09061e+04 -9.24926e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 -2.53920e+01 1.96613e-04 DD step 28969999 load imb.: force 2.8% Step Time Lambda 28970000 579400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03645e+03 1.17433e+04 2.99552e+01 6.59522e+01 -8.97038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36162e+04 -1.49069e+04 -1.23351e+05 3.06571e+04 -9.26941e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 -3.43669e+01 2.12345e-04 DD step 28974999 load imb.: force 3.4% Step Time Lambda 28975000 579500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10102e+03 1.20614e+04 1.58707e+01 5.01336e+01 -8.89099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45375e+04 -1.51524e+04 -1.23371e+05 3.03639e+04 -9.30075e+04 Temperature Pressure (bar) Constr. rmsd 2.97387e+02 -8.25574e+00 1.98538e-04 DD step 28979999 load imb.: force 2.6% Step Time Lambda 28980000 579600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90089e+03 1.20043e+04 1.61994e+01 9.08100e+01 -8.94938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45189e+04 -1.50608e+04 -1.24061e+05 3.07970e+04 -9.32643e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 -3.04339e+01 2.00429e-04 DD step 28984999 load imb.: force 2.5% Step Time Lambda 28985000 579700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12661e+03 1.17033e+04 1.63884e+01 6.26376e+01 -8.91515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35811e+04 -1.49382e+04 -1.22762e+05 3.01830e+04 -9.25789e+04 Temperature Pressure (bar) Constr. rmsd 2.95616e+02 -6.84499e+01 1.90506e-04 DD step 28989999 load imb.: force 2.4% Step Time Lambda 28990000 579800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20766e+03 1.20088e+04 1.72508e+01 7.45808e+01 -8.99393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42803e+04 -1.50932e+04 -1.24004e+05 3.08405e+04 -9.31640e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 -5.70670e+01 1.93389e-04 DD step 28994999 load imb.: force 2.5% Step Time Lambda 28995000 579900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03112e+03 1.18820e+04 1.12052e+01 8.31563e+01 -8.94314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38484e+04 -1.50619e+04 -1.23334e+05 3.09656e+04 -9.23687e+04 Temperature Pressure (bar) Constr. rmsd 3.03280e+02 6.25632e+01 1.87986e-04 DD step 28999999 load imb.: force 4.3% Step Time Lambda 29000000 580000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97422e+03 1.18780e+04 1.48751e+01 7.75891e+01 -8.90414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36315e+04 -1.50414e+04 -1.22770e+05 3.04775e+04 -9.22922e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 -1.11906e+01 1.93868e-04 DD step 29004999 load imb.: force 3.4% Step Time Lambda 29005000 580100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01570e+03 1.18649e+04 1.48882e+01 7.24604e+01 -8.92177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37866e+04 -1.48832e+04 -1.22920e+05 3.07998e+04 -9.21197e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 7.49065e+01 1.99514e-04 DD step 29009999 load imb.: force 1.3% Step Time Lambda 29010000 580200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93095e+03 1.18084e+04 1.31349e+01 6.46463e+01 -8.94910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.50375e+04 -1.23689e+05 3.06628e+04 -9.30258e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 6.93870e+01 2.05522e-04 DD step 29014999 load imb.: force 3.0% Step Time Lambda 29015000 580300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14999e+03 1.21623e+04 1.88705e+01 6.27999e+01 -8.90706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39997e+04 -1.51258e+04 -1.22802e+05 3.06714e+04 -9.21307e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 2.47035e+01 1.96704e-04 DD step 29019999 load imb.: force 3.7% Step Time Lambda 29020000 580400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12489e+03 1.19466e+04 1.72288e+01 4.31073e+01 -8.95511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36899e+04 -1.50182e+04 -1.23127e+05 3.04579e+04 -9.26694e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 1.13165e+02 1.93383e-04 DD step 29024999 load imb.: force 3.5% Step Time Lambda 29025000 580500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85394e+03 1.19190e+04 1.85694e+01 7.99466e+01 -8.90085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40365e+04 -1.49126e+04 -1.23086e+05 3.10115e+04 -9.20747e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 -3.34401e+01 1.92339e-04 DD step 29029999 load imb.: force 4.0% Step Time Lambda 29030000 580600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84845e+03 1.18549e+04 1.00301e+01 4.00477e+01 -8.92667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35926e+04 -1.49515e+04 -1.23057e+05 3.09366e+04 -9.21207e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 3.89793e+01 2.03983e-04 DD step 29034999 load imb.: force 2.4% Step Time Lambda 29035000 580700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08625e+03 1.18026e+04 1.74982e+01 6.41827e+01 -8.92500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37968e+04 -1.50110e+04 -1.23087e+05 3.06251e+04 -9.24621e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 1.71425e+02 2.05523e-04 DD step 29039999 load imb.: force 2.2% Step Time Lambda 29040000 580800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01154e+03 1.20649e+04 2.20522e+01 5.53423e+01 -8.92816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45927e+04 -1.51336e+04 -1.23854e+05 3.06195e+04 -9.32344e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 -7.43068e+01 1.97661e-04 DD step 29044999 load imb.: force 3.2% Step Time Lambda 29045000 580900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94500e+03 1.19752e+04 1.50808e+01 8.15215e+01 -8.92067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45741e+04 -1.50290e+04 -1.23793e+05 3.08505e+04 -9.29424e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -1.46459e+01 2.07537e-04 DD step 29049999 load imb.: force 3.3% Step Time Lambda 29050000 581000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84657e+03 1.21038e+04 1.78811e+01 6.18839e+01 -8.90182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40957e+04 -1.49332e+04 -1.23017e+05 3.05365e+04 -9.24804e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 -9.19935e+00 1.89945e-04 DD step 29054999 load imb.: force 3.8% Step Time Lambda 29055000 581100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93389e+03 1.19868e+04 2.10827e+01 5.48380e+01 -8.94335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40359e+04 -1.50390e+04 -1.23512e+05 3.05360e+04 -9.29757e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 -2.92245e+01 1.94320e-04 DD step 29059999 load imb.: force 3.8% Step Time Lambda 29060000 581200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01720e+03 1.19588e+04 1.66735e+01 6.65242e+01 -8.93422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.50026e+04 -1.23531e+05 3.09214e+04 -9.26098e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 3.18747e+01 1.87987e-04 DD step 29064999 load imb.: force 2.5% Step Time Lambda 29065000 581300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94586e+03 1.17966e+04 2.18698e+01 6.82208e+01 -8.88483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38076e+04 -1.48964e+04 -1.22720e+05 3.06810e+04 -9.20387e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 4.80766e+01 2.05523e-04 DD step 29069999 load imb.: force 5.3% Step Time Lambda 29070000 581400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12330e+03 1.18170e+04 3.11411e+01 5.39160e+01 -8.95086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36249e+04 -1.49878e+04 -1.23096e+05 3.05356e+04 -9.25603e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 -3.27851e+01 1.92655e-04 DD step 29074999 load imb.: force 4.2% Step Time Lambda 29075000 581500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03901e+03 1.20792e+04 1.76622e+01 6.29396e+01 -8.93050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40322e+04 -1.50659e+04 -1.23204e+05 3.05138e+04 -9.26904e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 -5.72090e+01 2.10045e-04 DD step 29079999 load imb.: force 4.2% Step Time Lambda 29080000 581600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04101e+03 1.20230e+04 1.61633e+01 7.13304e+01 -8.92911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42061e+04 -1.50290e+04 -1.23375e+05 3.07233e+04 -9.26513e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 1.25488e+02 2.11898e-04 DD step 29084999 load imb.: force 2.6% Step Time Lambda 29085000 581700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15006e+03 1.18630e+04 1.16143e+01 5.51869e+01 -8.98246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39826e+04 -1.51170e+04 -1.23844e+05 3.09848e+04 -9.28595e+04 Temperature Pressure (bar) Constr. rmsd 3.03469e+02 -6.98668e+01 2.05443e-04 DD step 29089999 load imb.: force 4.1% Step Time Lambda 29090000 581800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99417e+03 1.19661e+04 1.70266e+01 5.41883e+01 -8.91552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38403e+04 -1.49663e+04 -1.22930e+05 3.00356e+04 -9.28947e+04 Temperature Pressure (bar) Constr. rmsd 2.94172e+02 -8.77660e+01 1.94812e-04 DD step 29094999 load imb.: force 4.8% Step Time Lambda 29095000 581900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14964e+03 1.18951e+04 2.10900e+01 4.92954e+01 -8.92971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.51425e+04 -1.23985e+05 3.07748e+04 -9.32106e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 -2.18254e+01 1.95255e-04 DD step 29099999 load imb.: force 5.7% Step Time Lambda 29100000 582000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86857e+03 1.20233e+04 1.44742e+01 6.11371e+01 -8.85220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39911e+04 -1.50108e+04 -1.22556e+05 3.03383e+04 -9.22180e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 -2.41235e+01 1.99739e-04 DD step 29104999 load imb.: force 5.8% Step Time Lambda 29105000 582100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08953e+03 1.18344e+04 1.22215e+01 8.50831e+01 -8.89505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38488e+04 -1.50437e+04 -1.22822e+05 3.04821e+04 -9.23396e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 7.01468e+01 1.96558e-04 DD step 29109999 load imb.: force 2.1% Step Time Lambda 29110000 582200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05491e+03 1.20715e+04 9.06758e+00 5.01076e+01 -8.93828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39925e+04 -1.51218e+04 -1.23312e+05 3.08805e+04 -9.24310e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 5.79779e+01 2.04624e-04 DD step 29114999 load imb.: force 4.1% Step Time Lambda 29115000 582300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17167e+03 1.18763e+04 2.55076e+01 6.36946e+01 -8.91045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38940e+04 -1.50507e+04 -1.22912e+05 3.06069e+04 -9.23051e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 2.90767e+01 1.87122e-04 DD step 29119999 load imb.: force 2.5% Step Time Lambda 29120000 582400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04767e+03 1.19352e+04 2.24728e+01 5.52772e+01 -8.93552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37552e+04 -1.50865e+04 -1.23136e+05 3.04783e+04 -9.26580e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 -9.56208e+01 1.82822e-04 DD step 29124999 load imb.: force 3.0% Step Time Lambda 29125000 582500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73129e+03 1.19576e+04 3.60958e+01 4.78596e+01 -8.83648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41450e+04 -1.49471e+04 -1.22684e+05 3.02664e+04 -9.24177e+04 Temperature Pressure (bar) Constr. rmsd 2.96433e+02 1.37029e+02 1.98121e-04 DD step 29129999 load imb.: force 2.9% Step Time Lambda 29130000 582600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00136e+03 1.20046e+04 8.84036e+00 8.17834e+01 -8.89126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42842e+04 -1.51972e+04 -1.23297e+05 2.97911e+04 -9.35062e+04 Temperature Pressure (bar) Constr. rmsd 2.91778e+02 5.41090e+01 1.82939e-04 DD step 29134999 load imb.: force 4.0% Step Time Lambda 29135000 582700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82361e+03 1.19705e+04 1.05226e+01 5.19631e+01 -8.92932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41745e+04 -1.50148e+04 -1.23626e+05 3.04261e+04 -9.31999e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 -4.33892e+00 2.04139e-04 DD step 29139999 load imb.: force 4.2% Step Time Lambda 29140000 582800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09463e+03 1.20198e+04 1.36838e+01 6.74551e+01 -8.96259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46341e+04 -1.50852e+04 -1.24150e+05 3.02484e+04 -9.39012e+04 Temperature Pressure (bar) Constr. rmsd 2.96257e+02 -6.73392e+01 1.99066e-04 DD step 29144999 load imb.: force 4.5% Step Time Lambda 29145000 582900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82030e+03 1.18483e+04 1.82141e+01 4.76844e+01 -8.99191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38325e+04 -1.49475e+04 -1.23965e+05 3.13514e+04 -9.26133e+04 Temperature Pressure (bar) Constr. rmsd 3.07059e+02 -3.49009e+01 2.08395e-04 DD step 29149999 load imb.: force 3.7% Step Time Lambda 29150000 583000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21093e+03 1.18788e+04 1.58054e+01 5.14615e+01 -8.92823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37051e+04 -1.50176e+04 -1.22848e+05 3.05306e+04 -9.23174e+04 Temperature Pressure (bar) Constr. rmsd 2.99020e+02 1.53578e+01 2.01115e-04 DD step 29154999 load imb.: force 3.0% Step Time Lambda 29155000 583100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01539e+03 1.18381e+04 3.19474e+01 7.31779e+01 -8.94676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32777e+04 -1.48685e+04 -1.22655e+05 3.04176e+04 -9.22376e+04 Temperature Pressure (bar) Constr. rmsd 2.97913e+02 -6.23563e+01 1.84020e-04 Writing checkpoint, step 29158530 at Sun Mar 8 05:34:23 2015 DD step 29159999 load imb.: force 2.9% Step Time Lambda 29160000 583200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85594e+03 1.20570e+04 1.78231e+01 6.27521e+01 -8.86162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41903e+04 -1.50935e+04 -1.22906e+05 3.06141e+04 -9.22924e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -9.04024e+00 1.92160e-04 DD step 29164999 load imb.: force 2.4% Step Time Lambda 29165000 583300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13581e+03 1.17702e+04 2.01452e+01 6.39893e+01 -8.92760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33583e+04 -1.49404e+04 -1.22585e+05 3.08953e+04 -9.16892e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 6.72177e+01 2.02281e-04 DD step 29169999 load imb.: force 3.3% Step Time Lambda 29170000 583400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20204e+03 1.18025e+04 1.17450e+01 5.92406e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39166e+04 -1.49957e+04 -1.23087e+05 3.10023e+04 -9.20842e+04 Temperature Pressure (bar) Constr. rmsd 3.03640e+02 7.72429e+01 2.01170e-04 DD step 29174999 load imb.: force 4.4% Step Time Lambda 29175000 583500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99509e+03 1.18728e+04 1.71464e+01 5.93562e+01 -8.88898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35739e+04 -1.48768e+04 -1.22396e+05 3.05911e+04 -9.18050e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 -1.72908e+01 1.89218e-04 DD step 29179999 load imb.: force 2.5% Step Time Lambda 29180000 583600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07589e+03 1.18780e+04 1.18486e+01 5.14961e+01 -8.92012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42077e+04 -1.49709e+04 -1.23363e+05 3.01436e+04 -9.32190e+04 Temperature Pressure (bar) Constr. rmsd 2.95229e+02 3.76398e+00 1.89059e-04 DD step 29184999 load imb.: force 2.8% Step Time Lambda 29185000 583700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10804e+03 1.19624e+04 2.09833e+01 6.97286e+01 -8.94520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38139e+04 -1.51724e+04 -1.23277e+05 3.02078e+04 -9.30694e+04 Temperature Pressure (bar) Constr. rmsd 2.95859e+02 -6.86930e+01 1.90660e-04 DD step 29189999 load imb.: force 4.2% Step Time Lambda 29190000 583800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05277e+03 1.19234e+04 2.73229e+01 5.90053e+01 -8.96915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40616e+04 -1.50654e+04 -1.23756e+05 3.02314e+04 -9.35246e+04 Temperature Pressure (bar) Constr. rmsd 2.96090e+02 2.97420e+01 1.92843e-04 DD step 29194999 load imb.: force 3.3% Step Time Lambda 29195000 583900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90171e+03 1.17722e+04 9.84151e+00 4.92453e+01 -8.91330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37993e+04 -1.48900e+04 -1.23089e+05 3.11674e+04 -9.19219e+04 Temperature Pressure (bar) Constr. rmsd 3.05257e+02 -8.69086e+01 2.04863e-04 DD step 29199999 load imb.: force 3.7% Step Time Lambda 29200000 584000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94594e+03 1.19155e+04 8.40616e+00 5.33765e+01 -8.95372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36161e+04 -1.50247e+04 -1.23255e+05 3.04747e+04 -9.27800e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 5.00869e+01 2.03417e-04 DD step 29204999 load imb.: force 3.9% Step Time Lambda 29205000 584100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17509e+03 1.17727e+04 1.70066e+01 8.51025e+01 -8.94859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34159e+04 -1.49336e+04 -1.22786e+05 3.11136e+04 -9.16720e+04 Temperature Pressure (bar) Constr. rmsd 3.04730e+02 7.47614e+01 1.81104e-04 DD step 29209999 load imb.: force 4.3% Step Time Lambda 29210000 584200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10752e+03 1.16855e+04 2.20687e+01 5.47298e+01 -8.92602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35686e+04 -1.49119e+04 -1.22871e+05 3.04269e+04 -9.24440e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 5.45945e+01 1.97160e-04 DD step 29214999 load imb.: force 4.6% Step Time Lambda 29215000 584300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99033e+03 1.19210e+04 1.73060e+01 5.56060e+01 -8.94310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41990e+04 -1.51754e+04 -1.23821e+05 3.05671e+04 -9.32540e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -4.99372e+01 1.98572e-04 DD step 29219999 load imb.: force 5.6% Step Time Lambda 29220000 584400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03264e+03 1.17307e+04 9.04246e+00 6.65986e+01 -8.88622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35551e+04 -1.49768e+04 -1.22555e+05 3.01481e+04 -9.24070e+04 Temperature Pressure (bar) Constr. rmsd 2.95274e+02 -8.58400e+01 1.96401e-04 DD step 29224999 load imb.: force 3.1% Step Time Lambda 29225000 584500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13941e+03 1.17454e+04 8.29920e+00 6.86678e+01 -8.99919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32230e+04 -1.48076e+04 -1.23061e+05 3.04397e+04 -9.26210e+04 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 1.33998e+02 2.04660e-04 DD step 29229999 load imb.: force 3.6% Step Time Lambda 29230000 584600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96678e+03 1.18404e+04 1.37618e+01 5.88541e+01 -8.93348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41081e+04 -1.49629e+04 -1.23526e+05 3.08133e+04 -9.27128e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 4.74559e+00 1.98306e-04 DD step 29234999 load imb.: force 3.9% Step Time Lambda 29235000 584700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95657e+03 1.20601e+04 1.35437e+01 6.75263e+01 -8.91891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43500e+04 -1.49880e+04 -1.23429e+05 3.07330e+04 -9.26964e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 1.23508e+01 1.96200e-04 DD step 29239999 load imb.: force 3.3% Step Time Lambda 29240000 584800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09043e+03 1.17650e+04 1.85367e+01 5.47917e+01 -8.99184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35451e+04 -1.50591e+04 -1.23594e+05 3.08461e+04 -9.27477e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 6.47132e+01 1.90614e-04 DD step 29244999 load imb.: force 2.1% Step Time Lambda 29245000 584900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02648e+03 1.18356e+04 1.27627e+01 8.27151e+01 -8.94535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38181e+04 -1.49443e+04 -1.23258e+05 3.06037e+04 -9.26546e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -1.14121e+01 1.97142e-04 DD step 29249999 load imb.: force 1.9% Step Time Lambda 29250000 585000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00657e+03 1.19915e+04 2.08201e+01 6.34117e+01 -8.89974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.48838e+04 -1.23062e+05 3.11391e+04 -9.19231e+04 Temperature Pressure (bar) Constr. rmsd 3.04980e+02 -6.31299e+01 2.19460e-04 DD step 29254999 load imb.: force 1.7% Step Time Lambda 29255000 585100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10803e+03 1.19583e+04 1.21863e+01 4.95267e+01 -8.96021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44372e+04 -1.50974e+04 -1.24009e+05 3.10733e+04 -9.29353e+04 Temperature Pressure (bar) Constr. rmsd 3.04336e+02 7.61197e+01 2.02340e-04 DD step 29259999 load imb.: force 5.4% Step Time Lambda 29260000 585200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10807e+03 1.19846e+04 2.25617e+01 4.24094e+01 -8.92639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41359e+04 -1.50589e+04 -1.23301e+05 3.01650e+04 -9.31361e+04 Temperature Pressure (bar) Constr. rmsd 2.95439e+02 -2.01173e+01 1.97065e-04 DD step 29264999 load imb.: force 2.4% Step Time Lambda 29265000 585300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15267e+03 1.18762e+04 1.66615e+01 5.18797e+01 -8.87978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42410e+04 -1.50536e+04 -1.22995e+05 3.07576e+04 -9.22375e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 1.14739e+02 2.09848e-04 DD step 29269999 load imb.: force 7.2% Step Time Lambda 29270000 585400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05919e+03 1.19392e+04 1.80727e+01 5.71587e+01 -8.88441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42734e+04 -1.50215e+04 -1.23065e+05 3.04963e+04 -9.25691e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -1.96145e+01 1.98560e-04 DD step 29274999 load imb.: force 4.7% Step Time Lambda 29275000 585500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04399e+03 1.19948e+04 1.02028e+01 3.60206e+01 -8.90692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41504e+04 -1.50837e+04 -1.23218e+05 3.04120e+04 -9.28064e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 1.22657e+02 1.98184e-04 DD step 29279999 load imb.: force 2.3% Step Time Lambda 29280000 585600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84091e+03 1.18154e+04 2.03547e+01 7.58446e+01 -8.90443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35480e+04 -1.48844e+04 -1.22724e+05 3.05209e+04 -9.22032e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 -2.19507e+01 2.04144e-04 DD step 29284999 load imb.: force 2.9% Step Time Lambda 29285000 585700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08271e+03 1.20927e+04 1.74291e+01 4.51143e+01 -8.90422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53891e+04 -1.52205e+04 -1.24414e+05 3.07256e+04 -9.36884e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 9.13070e+00 1.99321e-04 DD step 29289999 load imb.: force 3.2% Step Time Lambda 29290000 585800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91783e+03 1.16810e+04 2.08892e+01 5.44121e+01 -8.90054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38509e+04 -1.49828e+04 -1.23165e+05 3.07583e+04 -9.24067e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -1.22092e+02 2.00838e-04 DD step 29294999 load imb.: force 4.1% Step Time Lambda 29295000 585900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93539e+03 1.19754e+04 1.44889e+01 6.14971e+01 -8.92064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38098e+04 -1.49050e+04 -1.22934e+05 3.12475e+04 -9.16869e+04 Temperature Pressure (bar) Constr. rmsd 3.06042e+02 -4.51341e+01 1.98473e-04 DD step 29299999 load imb.: force 5.2% Step Time Lambda 29300000 586000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09768e+03 1.20517e+04 2.11817e+01 5.00436e+01 -8.90045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37433e+04 -1.51951e+04 -1.22722e+05 3.07125e+04 -9.20099e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 -2.12089e+01 1.99033e-04 DD step 29304999 load imb.: force 4.4% Step Time Lambda 29305000 586100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17464e+03 1.19471e+04 1.01705e+01 4.69489e+01 -8.95774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42088e+04 -1.50685e+04 -1.23676e+05 3.03150e+04 -9.33609e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 4.95382e+01 1.87199e-04 DD step 29309999 load imb.: force 2.1% Step Time Lambda 29310000 586200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83040e+03 1.17691e+04 1.48208e+01 7.14651e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37532e+04 -1.48999e+04 -1.23490e+05 3.07539e+04 -9.27363e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 2.12648e+00 2.03662e-04 DD step 29314999 load imb.: force 3.0% Step Time Lambda 29315000 586300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06255e+03 1.17867e+04 1.93693e+01 4.90662e+01 -8.95192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33373e+04 -1.48345e+04 -1.22773e+05 3.06142e+04 -9.21590e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 2.89934e+01 2.02149e-04 DD step 29319999 load imb.: force 2.8% Step Time Lambda 29320000 586400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03853e+03 1.17712e+04 1.48147e+01 5.79943e+01 -8.94598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37082e+04 -1.48875e+04 -1.23173e+05 3.07482e+04 -9.24247e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 -9.15699e+01 2.02835e-04 DD step 29324999 load imb.: force 3.0% Step Time Lambda 29325000 586500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29335e+03 1.18033e+04 1.72700e+01 6.76702e+01 -8.92613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44085e+04 -1.51360e+04 -1.23624e+05 3.04340e+04 -9.31903e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 -2.05160e+01 1.94323e-04 DD step 29329999 load imb.: force 3.9% Step Time Lambda 29330000 586600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15231e+03 1.20915e+04 1.42440e+01 6.56358e+01 -8.89546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46420e+04 -1.51844e+04 -1.23457e+05 3.07961e+04 -9.26612e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 -3.17319e+01 1.99208e-04 DD step 29334999 load imb.: force 4.8% Step Time Lambda 29335000 586700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13257e+03 1.19225e+04 1.64499e+01 6.64619e+01 -8.91997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38389e+04 -1.50097e+04 -1.22910e+05 3.09173e+04 -9.19929e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 5.28037e+01 1.98210e-04 DD step 29339999 load imb.: force 4.4% Step Time Lambda 29340000 586800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93114e+03 1.21379e+04 1.86771e+01 5.40169e+01 -8.92361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47575e+04 -1.50783e+04 -1.23930e+05 3.09142e+04 -9.30160e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 -1.16219e+02 1.98327e-04 DD step 29344999 load imb.: force 5.3% Step Time Lambda 29345000 586900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00912e+03 1.21245e+04 1.84329e+01 5.43020e+01 -8.97372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44443e+04 -1.51295e+04 -1.24105e+05 3.05293e+04 -9.35754e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 1.93899e+00 1.97645e-04 DD step 29349999 load imb.: force 2.2% Step Time Lambda 29350000 587000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99033e+03 1.17062e+04 2.08340e+01 6.01986e+01 -8.87948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40803e+04 -1.50022e+04 -1.23100e+05 3.07726e+04 -9.23272e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 -1.39445e+00 2.13720e-04 DD step 29354999 load imb.: force 2.9% Step Time Lambda 29355000 587100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08809e+03 1.18817e+04 2.31073e+01 6.36673e+01 -8.94520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34490e+04 -1.49048e+04 -1.22749e+05 3.07589e+04 -9.19903e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 -1.96617e+01 2.10867e-04 Writing checkpoint, step 29357765 at Sun Mar 8 05:49:23 2015 DD step 29359999 load imb.: force 2.1% Step Time Lambda 29360000 587200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13998e+03 1.17695e+04 2.55964e+01 5.20326e+01 -8.97966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32921e+04 -1.49597e+04 -1.23061e+05 3.07737e+04 -9.22876e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 -1.16126e+00 1.99122e-04 DD step 29364999 load imb.: force 4.1% Step Time Lambda 29365000 587300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09545e+03 1.17017e+04 1.81670e+01 6.47384e+01 -8.87096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48974e+04 -1.49984e+04 -1.23725e+05 3.09672e+04 -9.27581e+04 Temperature Pressure (bar) Constr. rmsd 3.03296e+02 9.43348e+01 2.01639e-04 DD step 29369999 load imb.: force 2.5% Step Time Lambda 29370000 587400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08966e+03 1.21150e+04 1.68403e+01 5.57950e+01 -8.96330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42829e+04 -1.50037e+04 -1.23642e+05 3.03717e+04 -9.32706e+04 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 4.35662e+01 1.99715e-04 DD step 29374999 load imb.: force 3.7% Step Time Lambda 29375000 587500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85977e+03 1.19702e+04 2.07500e+01 6.08039e+01 -8.95059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39445e+04 -1.50503e+04 -1.23589e+05 3.05603e+04 -9.30288e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 -2.00856e+01 1.85918e-04 DD step 29379999 load imb.: force 3.8% Step Time Lambda 29380000 587600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23024e+03 1.20142e+04 8.28537e+00 5.38732e+01 -8.97392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39252e+04 -1.50336e+04 -1.23391e+05 3.07670e+04 -9.26244e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -1.33669e+01 2.01029e-04 DD step 29384999 load imb.: force 4.4% Step Time Lambda 29385000 587700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07772e+03 1.17574e+04 1.94114e+01 6.00458e+01 -8.94120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38154e+04 -1.49978e+04 -1.23311e+05 3.05889e+04 -9.27218e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 5.82596e+01 1.93589e-04 DD step 29389999 load imb.: force 2.7% Step Time Lambda 29390000 587800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01614e+03 1.19709e+04 1.06767e+01 6.23239e+01 -8.85685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.50700e+04 -1.22453e+05 3.04244e+04 -9.20285e+04 Temperature Pressure (bar) Constr. rmsd 2.97980e+02 2.07397e+01 1.92492e-04 DD step 29394999 load imb.: force 3.7% Step Time Lambda 29395000 587900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91733e+03 1.18876e+04 1.85894e+01 6.41569e+01 -8.89826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34159e+04 -1.50067e+04 -1.22518e+05 3.04901e+04 -9.20275e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 -1.12581e+01 1.90266e-04 DD step 29399999 load imb.: force 2.2% Step Time Lambda 29400000 588000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06664e+03 1.19610e+04 2.48840e+01 7.54938e+01 -8.93965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36805e+04 -1.50891e+04 -1.23038e+05 3.03849e+04 -9.26531e+04 Temperature Pressure (bar) Constr. rmsd 2.97593e+02 2.10607e+01 1.93887e-04 DD step 29404999 load imb.: force 3.5% Step Time Lambda 29405000 588100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11116e+03 1.18738e+04 1.84842e+01 6.32787e+01 -8.95364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37119e+04 -1.49775e+04 -1.23159e+05 3.02550e+04 -9.29040e+04 Temperature Pressure (bar) Constr. rmsd 2.96321e+02 -3.69852e+01 1.99346e-04 DD step 29409999 load imb.: force 4.7% Step Time Lambda 29410000 588200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00826e+03 1.22227e+04 2.22239e+01 6.75404e+01 -8.87769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45676e+04 -1.51889e+04 -1.23213e+05 3.06286e+04 -9.25840e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -9.95880e+01 1.94515e-04 DD step 29414999 load imb.: force 3.3% Step Time Lambda 29415000 588300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86638e+03 1.18042e+04 1.79449e+01 5.94277e+01 -8.93349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38247e+04 -1.49704e+04 -1.23382e+05 3.01613e+04 -9.32208e+04 Temperature Pressure (bar) Constr. rmsd 2.95403e+02 2.90484e+01 1.90239e-04 DD step 29419999 load imb.: force 2.1% Step Time Lambda 29420000 588400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11084e+03 1.20261e+04 1.78197e+01 7.73842e+01 -8.91212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44786e+04 -1.51154e+04 -1.23483e+05 3.08832e+04 -9.25998e+04 Temperature Pressure (bar) Constr. rmsd 3.02473e+02 -3.33526e+00 2.12128e-04 DD step 29424999 load imb.: force 3.2% Step Time Lambda 29425000 588500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00214e+03 1.19093e+04 6.92630e+00 6.62723e+01 -8.97770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39057e+04 -1.49825e+04 -1.23681e+05 3.04894e+04 -9.31911e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 -2.70997e+00 1.98529e-04 DD step 29429999 load imb.: force 3.9% Step Time Lambda 29430000 588600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23626e+03 1.21220e+04 1.40082e+01 6.18388e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43432e+04 -1.51335e+04 -1.23370e+05 3.05646e+04 -9.28057e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 1.30796e+01 1.92625e-04 DD step 29434999 load imb.: force 2.5% Step Time Lambda 29435000 588700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08715e+03 1.20251e+04 8.22395e+00 5.68987e+01 -8.91300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42274e+04 -1.50605e+04 -1.23240e+05 3.03486e+04 -9.28919e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 3.20843e+01 1.85563e-04 DD step 29439999 load imb.: force 5.4% Step Time Lambda 29440000 588800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96891e+03 1.18164e+04 2.34557e+01 6.75897e+01 -8.88242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36182e+04 -1.48350e+04 -1.22401e+05 3.07587e+04 -9.16424e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 -1.24758e+02 2.04059e-04 DD step 29444999 load imb.: force 3.9% Step Time Lambda 29445000 588900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14063e+03 1.20256e+04 1.69848e+01 7.77381e+01 -8.91846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35094e+04 -1.50217e+04 -1.22455e+05 3.02289e+04 -9.22258e+04 Temperature Pressure (bar) Constr. rmsd 2.96065e+02 -1.55724e+02 1.95067e-04 DD step 29449999 load imb.: force 3.7% Step Time Lambda 29450000 589000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08227e+03 1.18614e+04 1.42643e+01 3.16575e+01 -8.87141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37732e+04 -1.49540e+04 -1.22452e+05 3.10316e+04 -9.14201e+04 Temperature Pressure (bar) Constr. rmsd 3.03927e+02 3.37593e+00 1.96580e-04 DD step 29454999 load imb.: force 4.4% Step Time Lambda 29455000 589100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17262e+03 1.19958e+04 1.45176e+01 8.28697e+01 -8.90746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35947e+04 -1.51565e+04 -1.22560e+05 3.06371e+04 -9.19229e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 -4.91804e+01 1.96805e-04 DD step 29459999 load imb.: force 2.5% Step Time Lambda 29460000 589200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15368e+03 1.19463e+04 2.55348e+01 5.68934e+01 -8.86616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34429e+04 -1.49503e+04 -1.21872e+05 3.10447e+04 -9.08277e+04 Temperature Pressure (bar) Constr. rmsd 3.04055e+02 -3.53915e+01 1.97033e-04 DD step 29464999 load imb.: force 5.6% Step Time Lambda 29465000 589300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96413e+03 1.20290e+04 2.62680e+01 7.69203e+01 -8.88354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42527e+04 -1.50364e+04 -1.23028e+05 3.07615e+04 -9.22667e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 1.34584e+01 1.90286e-04 DD step 29469999 load imb.: force 3.8% Step Time Lambda 29470000 589400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92580e+03 1.20278e+04 2.03851e+01 5.11672e+01 -8.87671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43362e+04 -1.50024e+04 -1.23081e+05 3.02951e+04 -9.27854e+04 Temperature Pressure (bar) Constr. rmsd 2.96714e+02 1.27056e+01 1.86662e-04 DD step 29474999 load imb.: force 2.6% Step Time Lambda 29475000 589500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95748e+03 1.22963e+04 7.12769e+00 5.13728e+01 -8.91750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45502e+04 -1.53309e+04 -1.23744e+05 3.04987e+04 -9.32451e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 9.94668e+00 1.87511e-04 DD step 29479999 load imb.: force 1.8% Step Time Lambda 29480000 589600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30744e+03 1.19396e+04 1.51717e+01 6.50125e+01 -8.95001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35674e+04 -1.50279e+04 -1.22768e+05 3.08820e+04 -9.18862e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 -8.45992e+01 1.98028e-04 DD step 29484999 load imb.: force 3.2% Step Time Lambda 29485000 589700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85723e+03 1.19144e+04 1.68226e+01 7.94421e+01 -8.88972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38328e+04 -1.49602e+04 -1.22822e+05 3.05292e+04 -9.22931e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 5.52048e+01 1.95043e-04 DD step 29489999 load imb.: force 2.0% Step Time Lambda 29490000 589800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90182e+03 1.19238e+04 2.10925e+01 7.86434e+01 -8.94395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41567e+04 -1.50093e+04 -1.23680e+05 3.06967e+04 -9.29835e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -4.28133e+01 1.96972e-04 DD step 29494999 load imb.: force 3.5% Step Time Lambda 29495000 589900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06342e+03 1.18100e+04 9.44200e+00 4.14831e+01 -8.92591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38828e+04 -1.49102e+04 -1.23128e+05 3.04024e+04 -9.27254e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 -6.52945e+01 1.88869e-04 DD step 29499999 load imb.: force 4.5% Step Time Lambda 29500000 590000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12641e+03 1.17020e+04 1.86042e+01 4.82735e+01 -8.92610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27982e+04 -1.49501e+04 -1.22114e+05 3.06268e+04 -9.14872e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 -6.57436e+01 2.02178e-04 DD step 29504999 load imb.: force 3.0% Step Time Lambda 29505000 590100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17471e+03 1.19478e+04 9.82620e+00 6.58980e+01 -8.88931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37910e+04 -1.50580e+04 -1.22544e+05 3.01092e+04 -9.24346e+04 Temperature Pressure (bar) Constr. rmsd 2.94893e+02 -9.19483e+00 1.98691e-04 DD step 29509999 load imb.: force 3.7% Step Time Lambda 29510000 590200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20984e+03 1.19185e+04 2.92745e+01 6.31445e+01 -8.94743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37340e+04 -1.50536e+04 -1.23041e+05 3.00027e+04 -9.30385e+04 Temperature Pressure (bar) Constr. rmsd 2.93849e+02 -3.03246e+01 1.92180e-04 DD step 29514999 load imb.: force 3.5% Step Time Lambda 29515000 590300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01145e+03 1.21889e+04 1.01075e+01 7.97099e+01 -8.98185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42418e+04 -1.51729e+04 -1.23943e+05 3.06371e+04 -9.33060e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 -1.09990e+02 1.96803e-04 DD step 29519999 load imb.: force 4.0% Step Time Lambda 29520000 590400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92568e+03 1.19561e+04 2.45606e+01 6.61608e+01 -8.92756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44988e+04 -1.50270e+04 -1.23829e+05 3.11044e+04 -9.27246e+04 Temperature Pressure (bar) Constr. rmsd 3.04640e+02 -5.83429e+01 2.01448e-04 DD step 29524999 load imb.: force 4.4% Step Time Lambda 29525000 590500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96472e+03 1.19427e+04 2.74823e+01 4.62603e+01 -8.91577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34249e+04 -1.49343e+04 -1.22536e+05 3.05648e+04 -9.19709e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 -1.44001e+02 1.97904e-04 DD step 29529999 load imb.: force 3.2% Step Time Lambda 29530000 590600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12268e+03 1.19069e+04 1.94236e+01 5.13023e+01 -8.91576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44464e+04 -1.51004e+04 -1.23604e+05 3.06999e+04 -9.29042e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 2.79187e+01 1.88862e-04 DD step 29534999 load imb.: force 2.9% Step Time Lambda 29535000 590700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15466e+03 1.20927e+04 3.52211e+01 7.33363e+01 -8.94674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44509e+04 -1.52655e+04 -1.23828e+05 3.11032e+04 -9.27248e+04 Temperature Pressure (bar) Constr. rmsd 3.04628e+02 -5.79775e+01 1.98497e-04 DD step 29539999 load imb.: force 5.6% Step Time Lambda 29540000 590800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95445e+03 1.18997e+04 1.49126e+01 5.23249e+01 -8.90815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39750e+04 -1.49501e+04 -1.23085e+05 3.05212e+04 -9.25641e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 -8.73284e+01 2.00389e-04 DD step 29544999 load imb.: force 2.2% Step Time Lambda 29545000 590900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16233e+03 1.17863e+04 1.34312e+01 6.99297e+01 -8.94211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36091e+04 -1.49120e+04 -1.22910e+05 3.01211e+04 -9.27891e+04 Temperature Pressure (bar) Constr. rmsd 2.95009e+02 -2.78585e+01 1.85136e-04 DD step 29549999 load imb.: force 2.7% Step Time Lambda 29550000 591000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25886e+03 1.21466e+04 1.43675e+01 6.08049e+01 -8.92812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46159e+04 -1.51640e+04 -1.23580e+05 2.99358e+04 -9.36447e+04 Temperature Pressure (bar) Constr. rmsd 2.93195e+02 4.82579e+01 2.03676e-04 DD step 29554999 load imb.: force 3.2% Step Time Lambda 29555000 591100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10660e+03 1.18461e+04 1.45910e+01 3.79589e+01 -8.84080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42722e+04 -1.50600e+04 -1.22735e+05 3.06685e+04 -9.20666e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 1.85097e+01 2.02516e-04 Writing checkpoint, step 29557075 at Sun Mar 8 06:04:23 2015 DD step 29559999 load imb.: force 2.0% Step Time Lambda 29560000 591200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14396e+03 1.21696e+04 1.60761e+01 8.26788e+01 -8.95851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44623e+04 -1.50796e+04 -1.23715e+05 3.06308e+04 -9.30838e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 -5.19182e+01 2.04494e-04 DD step 29564999 load imb.: force 2.7% Step Time Lambda 29565000 591300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98930e+03 1.19260e+04 2.01353e+01 5.62694e+01 -8.88217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41351e+04 -1.50269e+04 -1.22992e+05 3.09901e+04 -9.20020e+04 Temperature Pressure (bar) Constr. rmsd 3.03520e+02 3.70339e+01 1.85497e-04 DD step 29569999 load imb.: force 1.7% Step Time Lambda 29570000 591400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00706e+03 1.19017e+04 1.87903e+01 6.93052e+01 -8.93084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43288e+04 -1.51913e+04 -1.23832e+05 3.06374e+04 -9.31941e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -5.36124e+01 2.01714e-04 DD step 29574999 load imb.: force 2.8% Step Time Lambda 29575000 591500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07952e+03 1.17873e+04 1.39759e+01 5.58713e+01 -8.94369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30604e+04 -1.49354e+04 -1.22496e+05 3.05849e+04 -9.19112e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 -8.48541e+01 1.92839e-04 DD step 29579999 load imb.: force 2.0% Step Time Lambda 29580000 591600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05740e+03 1.18727e+04 1.10990e+01 6.40837e+01 -8.95264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42218e+04 -1.49842e+04 -1.23727e+05 3.07718e+04 -9.29553e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -2.75403e+01 1.99874e-04 DD step 29584999 load imb.: force 3.0% Step Time Lambda 29585000 591700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72891e+03 1.17707e+04 2.56618e+01 4.95672e+01 -8.86534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38121e+04 -1.48816e+04 -1.22772e+05 3.02508e+04 -9.25214e+04 Temperature Pressure (bar) Constr. rmsd 2.96279e+02 -3.51681e+01 1.89932e-04 DD step 29589999 load imb.: force 4.0% Step Time Lambda 29590000 591800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10260e+03 1.17477e+04 2.61573e+01 6.58272e+01 -8.87796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43958e+04 -1.49871e+04 -1.23220e+05 3.04473e+04 -9.27729e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 7.30923e+01 2.00049e-04 DD step 29594999 load imb.: force 5.3% Step Time Lambda 29595000 591900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06047e+03 1.18246e+04 1.78620e+01 6.33986e+01 -8.85509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39510e+04 -1.50716e+04 -1.22607e+05 3.06708e+04 -9.19364e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 6.32765e+01 2.06826e-04 DD step 29599999 load imb.: force 2.8% Step Time Lambda 29600000 592000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38344e+03 1.20764e+04 1.15161e+01 6.57100e+01 -8.91466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45832e+04 -1.52678e+04 -1.23461e+05 3.05988e+04 -9.28618e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 1.80844e+01 1.95469e-04 DD step 29604999 load imb.: force 2.4% Step Time Lambda 29605000 592100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28477e+03 1.21212e+04 2.60726e+01 5.30676e+01 -8.96185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38827e+04 -1.50970e+04 -1.23113e+05 3.08777e+04 -9.22354e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 -1.18312e+01 2.01552e-04 DD step 29609999 load imb.: force 1.9% Step Time Lambda 29610000 592200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97165e+03 1.20011e+04 1.25422e+01 6.09633e+01 -8.93792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44288e+04 -1.49287e+04 -1.23690e+05 3.07982e+04 -9.28922e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 5.70583e+01 1.88431e-04 DD step 29614999 load imb.: force 2.6% Step Time Lambda 29615000 592300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06163e+03 1.18777e+04 1.03614e+01 6.12649e+01 -8.92349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38737e+04 -1.49154e+04 -1.23013e+05 3.05369e+04 -9.24762e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 -4.70007e+01 1.97447e-04 DD step 29619999 load imb.: force 0.9% Step Time Lambda 29620000 592400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12893e+03 1.20791e+04 2.14851e+01 7.40459e+01 -8.96445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38080e+04 -1.50680e+04 -1.23217e+05 3.05004e+04 -9.27166e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -7.37945e+01 1.93091e-04 DD step 29624999 load imb.: force 2.8% Step Time Lambda 29625000 592500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88191e+03 1.20459e+04 2.62406e+01 5.78389e+01 -8.88971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38529e+04 -1.50474e+04 -1.22785e+05 3.10140e+04 -9.17715e+04 Temperature Pressure (bar) Constr. rmsd 3.03754e+02 8.24664e+01 1.94885e-04 DD step 29629999 load imb.: force 1.7% Step Time Lambda 29630000 592600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04791e+03 1.20476e+04 2.90106e+01 7.84694e+01 -8.92646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38680e+04 -1.49713e+04 -1.22901e+05 3.07151e+04 -9.21859e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 1.13191e+01 2.04777e-04 DD step 29634999 load imb.: force 2.2% Step Time Lambda 29635000 592700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21609e+03 1.20020e+04 2.00915e+01 4.97465e+01 -8.91390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41922e+04 -1.50835e+04 -1.23127e+05 3.05365e+04 -9.25901e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 5.56537e+01 2.14110e-04 DD step 29639999 load imb.: force 3.2% Step Time Lambda 29640000 592800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10242e+03 1.19057e+04 1.76324e+01 4.34610e+01 -8.86805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41692e+04 -1.50238e+04 -1.22804e+05 3.10013e+04 -9.18030e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 -4.79272e+01 2.07288e-04 DD step 29644999 load imb.: force 1.2% Step Time Lambda 29645000 592900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04579e+03 1.18814e+04 1.93372e+01 5.71457e+01 -8.99824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36472e+04 -1.50462e+04 -1.23672e+05 3.02470e+04 -9.34251e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 -3.45153e+01 1.92462e-04 DD step 29649999 load imb.: force 2.1% Step Time Lambda 29650000 593000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32509e+03 1.18240e+04 1.89022e+01 4.45866e+01 -8.96252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.50565e+04 -1.23574e+05 3.05632e+04 -9.30105e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 -1.42190e+02 1.87222e-04 DD step 29654999 load imb.: force 1.7% Step Time Lambda 29655000 593100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04467e+03 1.21737e+04 1.39630e+01 6.72841e+01 -8.95493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36377e+04 -1.51187e+04 -1.23006e+05 3.07827e+04 -9.22233e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 -6.71010e+01 1.99621e-04 DD step 29659999 load imb.: force 4.9% Step Time Lambda 29660000 593200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06850e+03 1.19430e+04 1.43713e+01 6.40041e+01 -8.89615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42218e+04 -1.49952e+04 -1.23089e+05 3.06329e+04 -9.24558e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -7.53644e+01 2.05140e-04 DD step 29664999 load imb.: force 3.1% Step Time Lambda 29665000 593300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93714e+03 1.19873e+04 4.94311e+00 6.35800e+01 -8.87522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46132e+04 -1.49294e+04 -1.23302e+05 3.08636e+04 -9.24382e+04 Temperature Pressure (bar) Constr. rmsd 3.02282e+02 6.67708e+01 2.04345e-04 DD step 29669999 load imb.: force 3.9% Step Time Lambda 29670000 593400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10785e+03 1.18842e+04 1.11598e+01 5.43379e+01 -8.96113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40879e+04 -1.50266e+04 -1.23668e+05 3.01310e+04 -9.35373e+04 Temperature Pressure (bar) Constr. rmsd 2.95107e+02 -7.21121e+01 1.88140e-04 DD step 29674999 load imb.: force 2.6% Step Time Lambda 29675000 593500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29877e+03 1.18225e+04 1.88412e+01 6.54953e+01 -8.95711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47769e+04 -1.50623e+04 -1.24205e+05 3.06217e+04 -9.35829e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 3.91350e+01 1.95787e-04 DD step 29679999 load imb.: force 2.5% Step Time Lambda 29680000 593600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03919e+03 1.21523e+04 1.54184e+01 5.73123e+01 -8.85201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43080e+04 -1.51887e+04 -1.22753e+05 3.05360e+04 -9.22166e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 -1.49051e+02 1.90569e-04 DD step 29684999 load imb.: force 4.1% Step Time Lambda 29685000 593700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02895e+03 1.19898e+04 1.26349e+01 5.05025e+01 -8.92966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43239e+04 -1.51758e+04 -1.23714e+05 3.05955e+04 -9.31189e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 -1.53417e+01 1.93792e-04 DD step 29689999 load imb.: force 1.7% Step Time Lambda 29690000 593800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01054e+03 1.20268e+04 1.88427e+01 6.24306e+01 -8.90468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48254e+04 -1.51612e+04 -1.23915e+05 3.06048e+04 -9.33100e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 2.97888e+01 2.02996e-04 DD step 29694999 load imb.: force 2.2% Step Time Lambda 29695000 593900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06446e+03 1.19681e+04 1.16290e+01 6.56217e+01 -8.90324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42867e+04 -1.51164e+04 -1.23326e+05 3.04800e+04 -9.28457e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 2.49028e+01 2.04467e-04 DD step 29699999 load imb.: force 2.6% Step Time Lambda 29700000 594000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05281e+03 1.19246e+04 2.22805e+01 5.60591e+01 -8.91141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43703e+04 -1.50720e+04 -1.23501e+05 3.09383e+04 -9.25623e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 6.28278e+01 1.89192e-04 DD step 29704999 load imb.: force 2.3% Step Time Lambda 29705000 594100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02255e+03 1.19943e+04 1.95182e+01 5.49977e+01 -8.91730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42430e+04 -1.50477e+04 -1.23372e+05 3.10198e+04 -9.23526e+04 Temperature Pressure (bar) Constr. rmsd 3.03811e+02 -7.66288e+00 2.07921e-04 DD step 29709999 load imb.: force 3.0% Step Time Lambda 29710000 594200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03620e+03 1.16979e+04 2.37237e+01 5.99190e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35894e+04 -1.48079e+04 -1.22694e+05 3.09548e+04 -9.17396e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 4.53053e+01 1.88858e-04 DD step 29714999 load imb.: force 2.7% Step Time Lambda 29715000 594300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95298e+03 1.19089e+04 8.38395e+00 5.70765e+01 -8.91502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41157e+04 -1.48901e+04 -1.23229e+05 3.05485e+04 -9.26800e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 2.17758e+01 1.90672e-04 DD step 29719999 load imb.: force 3.0% Step Time Lambda 29720000 594400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01719e+03 1.18516e+04 2.10335e+01 6.64959e+01 -8.94115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38707e+04 -1.49601e+04 -1.23286e+05 3.09583e+04 -9.23276e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 6.86782e+01 2.03933e-04 DD step 29724999 load imb.: force 2.0% Step Time Lambda 29725000 594500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05079e+03 1.20311e+04 2.71673e+01 5.46306e+01 -8.88242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41752e+04 -1.51362e+04 -1.22972e+05 3.06102e+04 -9.23618e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 7.39818e+01 1.91033e-04 DD step 29729999 load imb.: force 4.0% Step Time Lambda 29730000 594600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27202e+03 1.21193e+04 2.59233e+01 8.23345e+01 -8.93239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42643e+04 -1.51705e+04 -1.23259e+05 3.09853e+04 -9.22739e+04 Temperature Pressure (bar) Constr. rmsd 3.03473e+02 -1.66733e+01 2.06317e-04 DD step 29734999 load imb.: force 1.9% Step Time Lambda 29735000 594700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25418e+03 1.18236e+04 1.81287e+01 4.90553e+01 -8.95634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37576e+04 -1.48263e+04 -1.23002e+05 3.06720e+04 -9.23304e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 3.44076e+01 1.99266e-04 DD step 29739999 load imb.: force 3.1% Step Time Lambda 29740000 594800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21769e+03 1.18936e+04 2.55219e+01 7.07739e+01 -8.96419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44187e+04 -1.51417e+04 -1.23995e+05 3.06548e+04 -9.33400e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -2.50938e+01 2.06001e-04 DD step 29744999 load imb.: force 4.3% Step Time Lambda 29745000 594900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06763e+03 1.19379e+04 1.83637e+01 6.78079e+01 -8.93967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38874e+04 -1.51129e+04 -1.23305e+05 3.03611e+04 -9.29443e+04 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 -2.75585e+00 1.91180e-04 DD step 29749999 load imb.: force 3.0% Step Time Lambda 29750000 595000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17550e+03 1.19718e+04 2.16101e+01 5.41520e+01 -8.92892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44086e+04 -1.50812e+04 -1.23556e+05 3.05404e+04 -9.30156e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 1.02649e+02 2.07994e-04 DD step 29754999 load imb.: force 2.3% Step Time Lambda 29755000 595100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89271e+03 1.19793e+04 1.21048e+01 7.30314e+01 -8.94113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38156e+04 -1.49662e+04 -1.23236e+05 3.05597e+04 -9.26762e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -3.72454e+01 1.95171e-04 Writing checkpoint, step 29756490 at Sun Mar 8 06:19:23 2015 DD step 29759999 load imb.: force 2.3% Step Time Lambda 29760000 595200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03659e+03 1.18601e+04 2.54798e+01 6.31870e+01 -8.88019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46150e+04 -1.50540e+04 -1.23486e+05 3.05210e+04 -9.29645e+04 Temperature Pressure (bar) Constr. rmsd 2.98926e+02 -6.92127e+01 1.92669e-04 DD step 29764999 load imb.: force 3.2% Step Time Lambda 29765000 595300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10349e+03 1.19026e+04 2.44288e+01 6.87762e+01 -8.88560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40139e+04 -1.51091e+04 -1.22880e+05 3.06886e+04 -9.21910e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 -4.87947e+01 1.91717e-04 DD step 29769999 load imb.: force 3.8% Step Time Lambda 29770000 595400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13764e+03 1.20087e+04 9.79433e+00 4.50545e+01 -8.91296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43597e+04 -1.51563e+04 -1.23444e+05 3.10143e+04 -9.24301e+04 Temperature Pressure (bar) Constr. rmsd 3.03757e+02 6.98183e+00 1.96669e-04 DD step 29774999 load imb.: force 2.8% Step Time Lambda 29775000 595500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96354e+03 1.17036e+04 1.10053e+01 4.93196e+01 -8.91964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38731e+04 -1.50143e+04 -1.23356e+05 3.00673e+04 -9.32892e+04 Temperature Pressure (bar) Constr. rmsd 2.94482e+02 -1.03705e+02 1.90388e-04 DD step 29779999 load imb.: force 2.5% Step Time Lambda 29780000 595600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10105e+03 1.20013e+04 1.92630e+01 5.64650e+01 -8.93203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41597e+04 -1.51032e+04 -1.23405e+05 3.06680e+04 -9.27371e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 5.18763e+00 2.01072e-04 DD step 29784999 load imb.: force 2.6% Step Time Lambda 29785000 595700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19248e+03 1.17815e+04 1.68549e+01 7.21409e+01 -8.95872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36201e+04 -1.50408e+04 -1.23185e+05 3.06329e+04 -9.25522e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -2.66258e+01 2.04754e-04 DD step 29789999 load imb.: force 2.1% Step Time Lambda 29790000 595800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09024e+03 1.17840e+04 1.83791e+01 5.07266e+01 -8.90031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41576e+04 -1.50289e+04 -1.23246e+05 3.03766e+04 -9.28696e+04 Temperature Pressure (bar) Constr. rmsd 2.97512e+02 6.11119e+01 1.87958e-04 DD step 29794999 load imb.: force 2.6% Step Time Lambda 29795000 595900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98730e+03 1.19253e+04 1.26131e+01 5.58215e+01 -8.91702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37667e+04 -1.49183e+04 -1.22874e+05 3.05128e+04 -9.23613e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -6.18468e+01 1.95053e-04 DD step 29799999 load imb.: force 3.3% Step Time Lambda 29800000 596000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99171e+03 1.19545e+04 1.72030e+01 6.07924e+01 -8.97287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33913e+04 -1.49953e+04 -1.23091e+05 3.08551e+04 -9.22360e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 5.27885e+00 1.93964e-04 DD step 29804999 load imb.: force 1.9% Step Time Lambda 29805000 596100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02382e+03 1.17964e+04 1.01692e+01 5.88276e+01 -8.92501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40392e+04 -1.50040e+04 -1.23404e+05 3.03902e+04 -9.30139e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 -2.09320e+01 1.99074e-04 DD step 29809999 load imb.: force 1.4% Step Time Lambda 29810000 596200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86639e+03 1.22111e+04 1.63774e+01 5.59680e+01 -8.91666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44438e+04 -1.52073e+04 -1.23668e+05 3.02953e+04 -9.33726e+04 Temperature Pressure (bar) Constr. rmsd 2.96716e+02 -1.40799e+01 1.97698e-04 DD step 29814999 load imb.: force 3.3% Step Time Lambda 29815000 596300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96204e+03 1.21567e+04 1.71747e+01 4.20804e+01 -8.94698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39346e+04 -1.51304e+04 -1.23357e+05 3.05024e+04 -9.28544e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 -4.27448e+01 1.90542e-04 DD step 29819999 load imb.: force 2.9% Step Time Lambda 29820000 596400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92052e+03 1.19104e+04 1.93523e+01 6.71103e+01 -8.90925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35270e+04 -1.49232e+04 -1.22625e+05 3.05674e+04 -9.20579e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 -6.38244e+01 2.09440e-04 DD step 29824999 load imb.: force 3.1% Step Time Lambda 29825000 596500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26148e+03 1.19377e+04 1.46043e+01 5.54016e+01 -8.89102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42976e+04 -1.51939e+04 -1.23133e+05 3.07961e+04 -9.23365e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 6.38918e+01 1.97920e-04 DD step 29829999 load imb.: force 4.4% Step Time Lambda 29830000 596600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15022e+03 1.17163e+04 1.63998e+01 7.20781e+01 -8.91647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36653e+04 -1.50665e+04 -1.22942e+05 3.06746e+04 -9.22670e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 3.01140e+01 1.93117e-04 DD step 29834999 load imb.: force 2.4% Step Time Lambda 29835000 596700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99572e+03 1.18673e+04 2.66139e+01 3.80011e+01 -8.89259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41760e+04 -1.49164e+04 -1.23091e+05 3.06832e+04 -9.24074e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 4.44040e+01 1.94127e-04 DD step 29839999 load imb.: force 2.6% Step Time Lambda 29840000 596800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13412e+03 1.21243e+04 1.51471e+01 5.49551e+01 -8.97697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39336e+04 -1.49913e+04 -1.23366e+05 3.08108e+04 -9.25553e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 1.64740e+01 1.97149e-04 DD step 29844999 load imb.: force 3.4% Step Time Lambda 29845000 596900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06375e+03 1.18816e+04 1.48489e+01 5.98073e+01 -8.96292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39699e+04 -1.50817e+04 -1.23661e+05 3.14092e+04 -9.22517e+04 Temperature Pressure (bar) Constr. rmsd 3.07625e+02 -7.03893e+00 1.96342e-04 DD step 29849999 load imb.: force 3.2% Step Time Lambda 29850000 597000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00725e+03 1.17265e+04 2.39557e+01 7.27437e+01 -8.90991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42520e+04 -1.51387e+04 -1.23659e+05 3.03269e+04 -9.33325e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 2.76817e+01 2.01299e-04 DD step 29854999 load imb.: force 3.7% Step Time Lambda 29855000 597100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07967e+03 1.17991e+04 2.19019e+01 6.01799e+01 -8.95195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37157e+04 -1.49365e+04 -1.23211e+05 3.07458e+04 -9.24651e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 -1.18196e+01 1.97237e-04 DD step 29859999 load imb.: force 3.2% Step Time Lambda 29860000 597200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08769e+03 1.18684e+04 2.02072e+01 8.12254e+01 -8.93620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40137e+04 -1.50385e+04 -1.23357e+05 3.10785e+04 -9.22781e+04 Temperature Pressure (bar) Constr. rmsd 3.04386e+02 -2.06820e+00 1.98904e-04 DD step 29864999 load imb.: force 1.7% Step Time Lambda 29865000 597300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01660e+03 1.16584e+04 3.67563e+01 4.42517e+01 -8.95305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32542e+04 -1.48354e+04 -1.22864e+05 3.09332e+04 -9.19309e+04 Temperature Pressure (bar) Constr. rmsd 3.02963e+02 -2.60604e+01 1.99587e-04 DD step 29869999 load imb.: force 3.5% Step Time Lambda 29870000 597400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02576e+03 1.20563e+04 1.17715e+01 6.69427e+01 -8.90815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42548e+04 -1.51199e+04 -1.23296e+05 3.06593e+04 -9.26362e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 4.12695e+01 1.97709e-04 DD step 29874999 load imb.: force 2.8% Step Time Lambda 29875000 597500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03898e+03 1.21195e+04 2.70116e+01 5.58130e+01 -8.94841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48036e+04 -1.52086e+04 -1.24255e+05 3.07138e+04 -9.35413e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 1.01661e+02 2.01902e-04 DD step 29879999 load imb.: force 2.3% Step Time Lambda 29880000 597600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94373e+03 1.18740e+04 2.69348e+01 6.34255e+01 -8.88097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42591e+04 -1.49475e+04 -1.23108e+05 3.04148e+04 -9.26934e+04 Temperature Pressure (bar) Constr. rmsd 2.97885e+02 -7.26649e+01 1.84889e-04 DD step 29884999 load imb.: force 1.3% Step Time Lambda 29885000 597700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88020e+03 1.19383e+04 1.32036e+01 5.86270e+01 -8.90006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40071e+04 -1.49180e+04 -1.23035e+05 3.07349e+04 -9.23005e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 -4.39373e+01 2.02718e-04 DD step 29889999 load imb.: force 1.8% Step Time Lambda 29890000 597800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86103e+03 1.17389e+04 1.63220e+01 6.02131e+01 -8.92067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38984e+04 -1.48977e+04 -1.23326e+05 3.05100e+04 -9.28163e+04 Temperature Pressure (bar) Constr. rmsd 2.98818e+02 -6.77900e+01 1.94588e-04 DD step 29894999 load imb.: force 3.3% Step Time Lambda 29895000 597900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95658e+03 1.18286e+04 1.52204e+01 6.75157e+01 -8.86528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38973e+04 -1.50630e+04 -1.22745e+05 3.07624e+04 -9.19828e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 1.28916e+02 1.95843e-04 DD step 29899999 load imb.: force 1.4% Step Time Lambda 29900000 598000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17358e+03 1.19730e+04 1.16251e+01 4.33457e+01 -8.95983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38801e+04 -1.50103e+04 -1.23287e+05 3.02922e+04 -9.29949e+04 Temperature Pressure (bar) Constr. rmsd 2.96685e+02 -1.03912e+02 2.03017e-04 DD step 29904999 load imb.: force 1.2% Step Time Lambda 29905000 598100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08367e+03 1.17252e+04 1.86903e+01 5.61286e+01 -8.95812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39390e+04 -1.49929e+04 -1.23629e+05 3.04163e+04 -9.32131e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 -5.23969e+00 1.90433e-04 DD step 29909999 load imb.: force 2.6% Step Time Lambda 29910000 598200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04692e+03 1.18692e+04 1.67499e+01 6.19932e+01 -8.86522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41915e+04 -1.50699e+04 -1.22919e+05 3.05104e+04 -9.24083e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 6.62881e+01 1.86237e-04 DD step 29914999 load imb.: force 3.2% Step Time Lambda 29915000 598300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02628e+03 1.19187e+04 2.29414e+01 5.75961e+01 -8.95698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42916e+04 -1.50578e+04 -1.23894e+05 3.04712e+04 -9.34226e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -5.22749e+01 1.94484e-04 DD step 29919999 load imb.: force 2.9% Step Time Lambda 29920000 598400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23733e+03 1.18170e+04 1.65409e+01 4.94436e+01 -8.93098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44119e+04 -1.52301e+04 -1.23831e+05 3.09389e+04 -9.28925e+04 Temperature Pressure (bar) Constr. rmsd 3.03019e+02 5.18486e+01 2.04596e-04 DD step 29924999 load imb.: force 5.0% Step Time Lambda 29925000 598500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09450e+03 1.20594e+04 2.59566e+01 6.61202e+01 -8.94309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36415e+04 -1.50744e+04 -1.22901e+05 3.07740e+04 -9.21268e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 -5.62121e+01 2.08834e-04 DD step 29929999 load imb.: force 4.1% Step Time Lambda 29930000 598600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12604e+03 1.19515e+04 1.49834e+01 4.89152e+01 -8.90812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39681e+04 -1.50073e+04 -1.22915e+05 3.00722e+04 -9.28431e+04 Temperature Pressure (bar) Constr. rmsd 2.94530e+02 -3.30410e+01 2.05636e-04 DD step 29934999 load imb.: force 2.4% Step Time Lambda 29935000 598700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00695e+03 1.19335e+04 2.00670e+01 6.82750e+01 -8.87624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36567e+04 -1.50009e+04 -1.22391e+05 3.08907e+04 -9.15006e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 1.67476e+01 1.98133e-04 DD step 29939999 load imb.: force 3.1% Step Time Lambda 29940000 598800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99672e+03 1.20636e+04 1.35490e+01 6.42598e+01 -8.92741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45272e+04 -1.50126e+04 -1.23676e+05 3.05895e+04 -9.30862e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 -3.80478e+01 2.11283e-04 DD step 29944999 load imb.: force 5.1% Step Time Lambda 29945000 598900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80177e+03 1.19298e+04 1.11981e+01 7.51205e+01 -8.93216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38933e+04 -1.48975e+04 -1.23295e+05 3.03942e+04 -9.29003e+04 Temperature Pressure (bar) Constr. rmsd 2.97685e+02 1.00466e+01 1.94883e-04 DD step 29949999 load imb.: force 2.9% Step Time Lambda 29950000 599000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91755e+03 1.19668e+04 1.05875e+01 5.41205e+01 -8.93944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39011e+04 -1.48552e+04 -1.23202e+05 3.04084e+04 -9.27933e+04 Temperature Pressure (bar) Constr. rmsd 2.97823e+02 6.82644e+01 1.96483e-04 DD step 29954999 load imb.: force 1.2% Step Time Lambda 29955000 599100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25034e+03 1.19455e+04 1.53234e+01 5.67065e+01 -8.89727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32592e+04 -1.50416e+04 -1.22006e+05 3.01592e+04 -9.18465e+04 Temperature Pressure (bar) Constr. rmsd 2.95383e+02 -1.50868e+02 1.94517e-04 Writing checkpoint, step 29956025 at Sun Mar 8 06:34:23 2015 DD step 29959999 load imb.: force 2.6% Step Time Lambda 29960000 599200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97499e+03 1.20437e+04 1.78701e+01 5.60823e+01 -8.91619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42389e+04 -1.50862e+04 -1.23394e+05 3.06943e+04 -9.27001e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 5.52353e+01 2.00911e-04 DD step 29964999 load imb.: force 5.4% Step Time Lambda 29965000 599300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15032e+03 1.18219e+04 1.59904e+01 4.69378e+01 -8.87615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40895e+04 -1.50349e+04 -1.22851e+05 3.10954e+04 -9.17553e+04 Temperature Pressure (bar) Constr. rmsd 3.04552e+02 -3.45443e+00 1.94529e-04 DD step 29969999 load imb.: force 1.7% Step Time Lambda 29970000 599400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12440e+03 1.17696e+04 1.27486e+01 7.80954e+01 -8.94195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33692e+04 -1.49809e+04 -1.22785e+05 3.03269e+04 -9.24579e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 1.90659e+01 2.00376e-04 DD step 29974999 load imb.: force 2.8% Step Time Lambda 29975000 599500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98332e+03 1.19001e+04 1.68058e+01 8.47972e+01 -8.91424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41912e+04 -1.50152e+04 -1.23364e+05 3.06763e+04 -9.26875e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 -1.81782e+01 1.95794e-04 DD step 29979999 load imb.: force 4.5% Step Time Lambda 29980000 599600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07255e+03 1.20098e+04 1.27643e+01 5.90624e+01 -8.95484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40054e+04 -1.51075e+04 -1.23507e+05 3.07432e+04 -9.27639e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 -3.98443e+01 1.90260e-04 DD step 29984999 load imb.: force 3.1% Step Time Lambda 29985000 599700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07473e+03 1.18893e+04 2.53546e+01 6.13630e+01 -8.91699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37467e+04 -1.50218e+04 -1.22888e+05 3.03835e+04 -9.25042e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 1.72441e+01 2.11744e-04 DD step 29989999 load imb.: force 3.4% Step Time Lambda 29990000 599800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.18017e+04 2.41580e+01 7.14087e+01 -8.88608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38456e+04 -1.49926e+04 -1.22732e+05 3.05652e+04 -9.21666e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 -5.45187e+01 1.92851e-04 DD step 29994999 load imb.: force 2.1% Step Time Lambda 29995000 599900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23690e+03 1.18325e+04 1.65692e+01 6.70878e+01 -8.92916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41412e+04 -1.50551e+04 -1.23335e+05 3.06694e+04 -9.26655e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 5.79714e+01 1.98425e-04 DD step 29999999 load imb.: force 3.4% Step Time Lambda 30000000 600000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05265e+03 1.19505e+04 1.57571e+01 7.44353e+01 -8.90029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38603e+04 -1.51030e+04 -1.22873e+05 3.03402e+04 -9.25327e+04 Temperature Pressure (bar) Constr. rmsd 2.97155e+02 -3.47694e+01 1.86711e-04 DD step 30004999 load imb.: force 4.8% Step Time Lambda 30005000 600100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00469e+03 1.17397e+04 4.05991e+01 8.05310e+01 -8.88963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38277e+04 -1.49131e+04 -1.22772e+05 3.08978e+04 -9.18737e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 -3.23866e+01 1.95110e-04 DD step 30009999 load imb.: force 3.4% Step Time Lambda 30010000 600200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40947e+03 1.18097e+04 8.80211e+00 4.93265e+01 -8.93057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33412e+04 -1.50912e+04 -1.22461e+05 3.06379e+04 -9.18229e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 -1.38618e+01 1.95142e-04 DD step 30014999 load imb.: force 3.5% Step Time Lambda 30015000 600300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96341e+03 1.20037e+04 1.77824e+01 8.76266e+01 -8.92389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.50535e+04 -1.23936e+05 3.08474e+04 -9.30887e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 -1.61773e+01 2.04442e-04 DD step 30019999 load imb.: force 3.3% Step Time Lambda 30020000 600400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98934e+03 1.20969e+04 3.08419e+01 4.44870e+01 -8.94419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41585e+04 -1.50192e+04 -1.23458e+05 3.03063e+04 -9.31518e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 9.28980e+00 1.97601e-04 DD step 30024999 load imb.: force 6.1% Step Time Lambda 30025000 600500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11725e+03 1.20863e+04 2.30616e+01 3.53488e+01 -8.85718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44890e+04 -1.51982e+04 -1.22997e+05 3.10360e+04 -9.19610e+04 Temperature Pressure (bar) Constr. rmsd 3.03970e+02 1.21782e+02 1.89600e-04 DD step 30029999 load imb.: force 3.0% Step Time Lambda 30030000 600600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01044e+03 1.21407e+04 8.61800e+00 6.14398e+01 -8.93368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34502e+04 -1.50362e+04 -1.22602e+05 3.08078e+04 -9.17942e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 -8.97413e+01 2.06822e-04 DD step 30034999 load imb.: force 2.0% Step Time Lambda 30035000 600700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85129e+03 1.20424e+04 1.77614e+01 5.92349e+01 -8.95386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39458e+04 -1.49919e+04 -1.23506e+05 3.07752e+04 -9.27303e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 7.53893e+01 1.97935e-04 DD step 30039999 load imb.: force 2.0% Step Time Lambda 30040000 600800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20433e+03 1.18935e+04 1.86372e+01 6.02573e+01 -8.93971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43715e+04 -1.51626e+04 -1.23754e+05 3.04893e+04 -9.32652e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -2.12711e+01 2.00904e-04 DD step 30044999 load imb.: force 3.5% Step Time Lambda 30045000 600900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13839e+03 1.19364e+04 7.37700e+00 6.39868e+01 -8.92634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39675e+04 -1.50724e+04 -1.23157e+05 3.01734e+04 -9.29836e+04 Temperature Pressure (bar) Constr. rmsd 2.95522e+02 -3.03053e+01 1.89142e-04 DD step 30049999 load imb.: force 3.5% Step Time Lambda 30050000 601000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89613e+03 1.15516e+04 3.77671e+01 5.00176e+01 -8.93982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37868e+04 -1.48541e+04 -1.23504e+05 3.06086e+04 -9.28950e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 7.83146e+01 1.92676e-04 DD step 30054999 load imb.: force 4.0% Step Time Lambda 30055000 601100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02364e+03 1.17721e+04 2.57553e+01 4.95865e+01 -8.83385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45935e+04 -1.50143e+04 -1.23075e+05 3.08424e+04 -9.22327e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 1.94466e+02 1.81967e-04 DD step 30059999 load imb.: force 5.4% Step Time Lambda 30060000 601200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04034e+03 1.20375e+04 3.27846e+01 4.30357e+01 -8.94767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37890e+04 -1.49857e+04 -1.23098e+05 3.02966e+04 -9.28010e+04 Temperature Pressure (bar) Constr. rmsd 2.96728e+02 -5.62156e+01 1.93103e-04 DD step 30064999 load imb.: force 2.2% Step Time Lambda 30065000 601300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05083e+03 1.16972e+04 1.84519e+01 6.11881e+01 -8.95411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32711e+04 -1.48696e+04 -1.22854e+05 3.06556e+04 -9.21985e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 3.28439e+01 2.00258e-04 DD step 30069999 load imb.: force 4.5% Step Time Lambda 30070000 601400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13014e+03 1.19419e+04 1.86687e+01 5.28350e+01 -8.90018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35968e+04 -1.50286e+04 -1.22484e+05 3.09126e+04 -9.15711e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 7.05042e+01 1.99180e-04 DD step 30074999 load imb.: force 5.2% Step Time Lambda 30075000 601500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01657e+03 1.17667e+04 2.08521e+01 4.33088e+01 -8.96074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34656e+04 -1.49376e+04 -1.23163e+05 3.01984e+04 -9.29648e+04 Temperature Pressure (bar) Constr. rmsd 2.95766e+02 6.18791e+01 1.97241e-04 DD step 30079999 load imb.: force 2.7% Step Time Lambda 30080000 601600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97998e+03 1.18533e+04 3.05357e+01 5.16470e+01 -8.86740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42795e+04 -1.50780e+04 -1.23116e+05 3.04252e+04 -9.26908e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -9.37218e+01 1.89737e-04 DD step 30084999 load imb.: force 3.5% Step Time Lambda 30085000 601700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11535e+03 1.19087e+04 2.57176e+01 5.89267e+01 -9.03128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39474e+04 -1.51357e+04 -1.24287e+05 3.07432e+04 -9.35439e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 3.83717e+01 1.91530e-04 DD step 30089999 load imb.: force 3.9% Step Time Lambda 30090000 601800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27054e+03 1.19833e+04 7.64817e+00 4.44082e+01 -8.96059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45091e+04 -1.52705e+04 -1.24080e+05 3.09791e+04 -9.31005e+04 Temperature Pressure (bar) Constr. rmsd 3.03413e+02 1.00908e+02 1.92171e-04 DD step 30094999 load imb.: force 3.0% Step Time Lambda 30095000 601900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01920e+03 1.19717e+04 2.93794e+01 4.57065e+01 -8.93845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38722e+04 -1.50940e+04 -1.23285e+05 3.07459e+04 -9.25389e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 4.83104e+01 2.02954e-04 DD step 30099999 load imb.: force 3.2% Step Time Lambda 30100000 602000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00323e+03 1.17859e+04 2.67590e+01 3.84170e+01 -8.95755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36379e+04 -1.49603e+04 -1.23319e+05 3.05021e+04 -9.28173e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -5.58530e+01 1.98401e-04 DD step 30104999 load imb.: force 2.3% Step Time Lambda 30105000 602100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05709e+03 1.17918e+04 3.72451e+01 5.13178e+01 -8.88081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42737e+04 -1.50709e+04 -1.23215e+05 3.08090e+04 -9.24063e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 1.36448e+02 2.02028e-04 DD step 30109999 load imb.: force 4.8% Step Time Lambda 30110000 602200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16071e+03 1.20402e+04 1.67358e+01 4.67990e+01 -8.87964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42046e+04 -1.51490e+04 -1.22886e+05 3.06848e+04 -9.22007e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 -2.74697e+01 1.89032e-04 DD step 30114999 load imb.: force 0.4% Step Time Lambda 30115000 602300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07237e+03 1.20695e+04 2.21436e+01 4.65998e+01 -8.88394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45724e+04 -1.51025e+04 -1.23304e+05 3.01545e+04 -9.31490e+04 Temperature Pressure (bar) Constr. rmsd 2.95337e+02 2.93489e+01 1.98367e-04 DD step 30119999 load imb.: force 1.8% Step Time Lambda 30120000 602400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01027e+03 1.18607e+04 3.85180e+01 4.23237e+01 -8.90820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38447e+04 -1.51057e+04 -1.23081e+05 3.12224e+04 -9.18582e+04 Temperature Pressure (bar) Constr. rmsd 3.05795e+02 -4.21394e+01 2.01961e-04 DD step 30124999 load imb.: force 2.3% Step Time Lambda 30125000 602500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03370e+03 1.17733e+04 2.65908e+01 4.98664e+01 -8.93388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29546e+04 -1.48939e+04 -1.22304e+05 3.09919e+04 -9.13120e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 8.33291e+00 2.02738e-04 DD step 30129999 load imb.: force 2.0% Step Time Lambda 30130000 602600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10952e+03 1.15994e+04 1.75292e+01 4.53635e+01 -8.95944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31668e+04 -1.49873e+04 -1.22977e+05 3.08496e+04 -9.21271e+04 Temperature Pressure (bar) Constr. rmsd 3.02144e+02 8.21185e+00 1.96913e-04 DD step 30134999 load imb.: force 0.9% Step Time Lambda 30135000 602700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10807e+03 1.18425e+04 1.22671e+01 7.75879e+01 -8.95757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38406e+04 -1.50093e+04 -1.23385e+05 3.07728e+04 -9.26124e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 1.27427e+02 1.94387e-04 DD step 30139999 load imb.: force 3.8% Step Time Lambda 30140000 602800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09746e+03 1.17218e+04 1.15646e+01 6.62587e+01 -8.95024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33631e+04 -1.49575e+04 -1.22926e+05 3.04387e+04 -9.24872e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 3.98928e+01 1.92840e-04 DD step 30144999 load imb.: force 2.6% Step Time Lambda 30145000 602900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04126e+03 1.17309e+04 1.30075e+01 5.90919e+01 -8.94008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38881e+04 -1.49352e+04 -1.23380e+05 3.02888e+04 -9.30910e+04 Temperature Pressure (bar) Constr. rmsd 2.96652e+02 -3.13228e+01 1.85990e-04 DD step 30149999 load imb.: force 2.4% Step Time Lambda 30150000 603000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08203e+03 1.20881e+04 1.37131e+01 7.82536e+01 -8.88247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42988e+04 -1.50549e+04 -1.22916e+05 3.05837e+04 -9.23326e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 4.04466e+01 2.04159e-04 DD step 30154999 load imb.: force 5.4% Step Time Lambda 30155000 603100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16866e+03 1.19726e+04 2.39353e+01 5.24758e+01 -8.93516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42133e+04 -1.50823e+04 -1.23430e+05 3.03876e+04 -9.30420e+04 Temperature Pressure (bar) Constr. rmsd 2.97620e+02 3.88411e+01 1.95897e-04 Writing checkpoint, step 30155275 at Sun Mar 8 06:49:23 2015 DD step 30159999 load imb.: force 7.3% Step Time Lambda 30160000 603200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85738e+03 1.19019e+04 2.51349e+01 7.10116e+01 -8.89307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40159e+04 -1.49454e+04 -1.23037e+05 3.11399e+04 -9.18966e+04 Temperature Pressure (bar) Constr. rmsd 3.04988e+02 -5.40243e+00 1.95869e-04 DD step 30164999 load imb.: force 2.2% Step Time Lambda 30165000 603300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93272e+03 1.17996e+04 2.56496e+01 6.14401e+01 -8.84642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42602e+04 -1.49188e+04 -1.22824e+05 3.09449e+04 -9.18789e+04 Temperature Pressure (bar) Constr. rmsd 3.03078e+02 1.36634e+02 2.04726e-04 DD step 30169999 load imb.: force 5.4% Step Time Lambda 30170000 603400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29428e+03 1.22034e+04 1.19591e+01 5.09767e+01 -8.91877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43585e+04 -1.52853e+04 -1.23271e+05 3.09906e+04 -9.22802e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 1.32689e+02 1.99226e-04 DD step 30174999 load imb.: force 4.5% Step Time Lambda 30175000 603500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01540e+03 1.19217e+04 2.42108e+01 5.09503e+01 -8.89188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39975e+04 -1.50787e+04 -1.22983e+05 3.08008e+04 -9.21819e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 8.89820e+01 1.93160e-04 DD step 30179999 load imb.: force 6.0% Step Time Lambda 30180000 603600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95428e+03 1.17012e+04 1.64466e+01 5.43065e+01 -8.85737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33609e+04 -1.51015e+04 -1.22310e+05 3.07048e+04 -9.16050e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 -4.93934e+00 1.91203e-04 DD step 30184999 load imb.: force 4.2% Step Time Lambda 30185000 603700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07105e+03 1.19377e+04 2.20969e+01 6.91745e+01 -8.94351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39693e+04 -1.50950e+04 -1.23399e+05 3.02752e+04 -9.31241e+04 Temperature Pressure (bar) Constr. rmsd 2.96519e+02 -8.94673e+01 2.04073e-04 DD step 30189999 load imb.: force 2.6% Step Time Lambda 30190000 603800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94291e+03 1.20355e+04 2.89680e+01 4.87978e+01 -8.91993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39630e+04 -1.51967e+04 -1.23303e+05 3.11308e+04 -9.21720e+04 Temperature Pressure (bar) Constr. rmsd 3.04899e+02 1.90575e+01 2.03432e-04 DD step 30194999 load imb.: force 5.5% Step Time Lambda 30195000 603900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09511e+03 1.17921e+04 2.51710e+01 6.00709e+01 -8.90675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42083e+04 -1.50977e+04 -1.23401e+05 3.06655e+04 -9.27356e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -1.00957e+02 1.97381e-04 DD step 30199999 load imb.: force 5.3% Step Time Lambda 30200000 604000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01003e+03 1.19375e+04 1.64424e+01 5.86574e+01 -8.89410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41357e+04 -1.51103e+04 -1.23164e+05 3.08961e+04 -9.22684e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 2.01542e+01 1.90699e-04 DD step 30204999 load imb.: force 5.3% Step Time Lambda 30205000 604100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21884e+03 1.19847e+04 2.94296e+01 6.02530e+01 -8.96338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34084e+04 -1.50808e+04 -1.22830e+05 3.05692e+04 -9.22604e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 6.98753e+00 1.94884e-04 DD step 30209999 load imb.: force 2.9% Step Time Lambda 30210000 604200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09656e+03 1.16636e+04 1.82508e+01 6.49507e+01 -8.91978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29534e+04 -1.49402e+04 -1.22248e+05 3.05928e+04 -9.16551e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 1.13931e+01 1.94320e-04 DD step 30214999 load imb.: force 4.8% Step Time Lambda 30215000 604300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03448e+03 1.18800e+04 9.60300e+00 5.74641e+01 -8.98855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34271e+04 -1.49860e+04 -1.23317e+05 3.06922e+04 -9.26249e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -1.05196e+02 1.91429e-04 DD step 30219999 load imb.: force 4.7% Step Time Lambda 30220000 604400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03753e+03 1.18916e+04 1.82110e+01 7.11544e+01 -8.89892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42757e+04 -1.50828e+04 -1.23329e+05 3.02540e+04 -9.30752e+04 Temperature Pressure (bar) Constr. rmsd 2.96311e+02 8.54176e+01 1.85322e-04 DD step 30224999 load imb.: force 2.5% Step Time Lambda 30225000 604500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15830e+03 1.18668e+04 1.55434e+01 6.10779e+01 -8.93536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36959e+04 -1.49812e+04 -1.22929e+05 3.08990e+04 -9.20299e+04 Temperature Pressure (bar) Constr. rmsd 3.02629e+02 -1.15235e+02 1.94874e-04 DD step 30229999 load imb.: force 5.0% Step Time Lambda 30230000 604600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10897e+03 1.22398e+04 1.01268e+01 5.56340e+01 -8.92647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44109e+04 -1.52753e+04 -1.23536e+05 3.05982e+04 -9.29382e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -7.14603e+00 1.89403e-04 DD step 30234999 load imb.: force 6.0% Step Time Lambda 30235000 604700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98234e+03 1.16879e+04 1.69760e+01 5.44649e+01 -8.91528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31496e+04 -1.48304e+04 -1.22391e+05 3.02635e+04 -9.21277e+04 Temperature Pressure (bar) Constr. rmsd 2.96404e+02 1.35477e+00 1.88498e-04 DD step 30239999 load imb.: force 5.1% Step Time Lambda 30240000 604800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02309e+03 1.18197e+04 2.37014e+01 4.93394e+01 -8.90855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40422e+04 -1.50114e+04 -1.23223e+05 3.12120e+04 -9.20113e+04 Temperature Pressure (bar) Constr. rmsd 3.05694e+02 6.38868e+01 1.93252e-04 DD step 30244999 load imb.: force 3.5% Step Time Lambda 30245000 604900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16532e+03 1.19170e+04 1.56646e+01 5.02863e+01 -8.95589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40022e+04 -1.50575e+04 -1.23470e+05 3.03775e+04 -9.30928e+04 Temperature Pressure (bar) Constr. rmsd 2.97521e+02 -2.21785e+01 1.94965e-04 DD step 30249999 load imb.: force 2.8% Step Time Lambda 30250000 605000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25247e+03 1.19558e+04 2.40883e+01 6.92087e+01 -8.90363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44509e+04 -1.50886e+04 -1.23274e+05 3.12736e+04 -9.20007e+04 Temperature Pressure (bar) Constr. rmsd 3.06297e+02 7.49135e+01 2.09287e-04 DD step 30254999 load imb.: force 5.8% Step Time Lambda 30255000 605100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94318e+03 1.19511e+04 1.55712e+01 4.99198e+01 -8.88733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43836e+04 -1.49578e+04 -1.23255e+05 3.07044e+04 -9.25505e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 8.85740e+01 1.88902e-04 DD step 30259999 load imb.: force 2.7% Step Time Lambda 30260000 605200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85044e+03 1.19464e+04 3.41217e+01 4.25575e+01 -8.86494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37197e+04 -1.50438e+04 -1.22539e+05 3.06297e+04 -9.19097e+04 Temperature Pressure (bar) Constr. rmsd 2.99991e+02 -4.17852e+01 1.85353e-04 DD step 30264999 load imb.: force 3.5% Step Time Lambda 30265000 605300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03396e+03 1.18689e+04 2.68934e+01 5.60011e+01 -8.97107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42040e+04 -1.49912e+04 -1.23920e+05 3.03528e+04 -9.35673e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 -3.42642e+01 1.93162e-04 DD step 30269999 load imb.: force 4.0% Step Time Lambda 30270000 605400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94671e+03 1.18438e+04 3.08714e+01 4.12532e+01 -8.95392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37167e+04 -1.48944e+04 -1.23288e+05 3.12631e+04 -9.20246e+04 Temperature Pressure (bar) Constr. rmsd 3.06194e+02 -8.82468e+01 1.95489e-04 DD step 30274999 load imb.: force 5.4% Step Time Lambda 30275000 605500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04784e+03 1.18713e+04 3.22293e+01 6.34866e+01 -8.96911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36240e+04 -1.49415e+04 -1.23242e+05 3.08544e+04 -9.23874e+04 Temperature Pressure (bar) Constr. rmsd 3.02192e+02 4.56742e+01 1.91832e-04 DD step 30279999 load imb.: force 4.3% Step Time Lambda 30280000 605600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98333e+03 1.19560e+04 1.53888e+01 6.17244e+01 -8.95081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36921e+04 -1.48382e+04 -1.23022e+05 3.02543e+04 -9.27677e+04 Temperature Pressure (bar) Constr. rmsd 2.96314e+02 4.76012e+00 1.99760e-04 DD step 30284999 load imb.: force 4.1% Step Time Lambda 30285000 605700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05674e+03 1.20211e+04 6.22540e+00 7.93556e+01 -8.95233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39617e+04 -1.50976e+04 -1.23419e+05 3.04324e+04 -9.29868e+04 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 -8.31500e+01 1.91855e-04 DD step 30289999 load imb.: force 3.7% Step Time Lambda 30290000 605800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94581e+03 1.20213e+04 1.54447e+01 7.88172e+01 -8.90442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43730e+04 -1.51099e+04 -1.23466e+05 3.08137e+04 -9.26520e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 -2.84809e+01 1.96116e-04 DD step 30294999 load imb.: force 3.0% Step Time Lambda 30295000 605900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93188e+03 1.19144e+04 2.08329e+01 6.31677e+01 -8.93393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32641e+04 -1.49300e+04 -1.22603e+05 3.05276e+04 -9.20755e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 1.76932e+01 1.94349e-04 DD step 30299999 load imb.: force 5.8% Step Time Lambda 30300000 606000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04825e+03 1.20488e+04 2.02314e+01 5.98040e+01 -8.90519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38194e+04 -1.50831e+04 -1.22777e+05 3.08516e+04 -9.19256e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 6.21268e+00 2.00977e-04 DD step 30304999 load imb.: force 4.4% Step Time Lambda 30305000 606100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22665e+03 1.19413e+04 1.36755e+01 5.35858e+01 -8.87871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43720e+04 -1.52173e+04 -1.23141e+05 3.06779e+04 -9.24633e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 -9.87093e+00 1.90626e-04 DD step 30309999 load imb.: force 3.7% Step Time Lambda 30310000 606200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11697e+03 1.19305e+04 1.88522e+01 6.19318e+01 -8.92026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37646e+04 -1.49039e+04 -1.22743e+05 3.09149e+04 -9.18280e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 -6.89438e+01 1.89051e-04 DD step 30314999 load imb.: force 2.3% Step Time Lambda 30315000 606300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03440e+03 1.18918e+04 2.02618e+01 5.41869e+01 -8.91974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38310e+04 -1.50493e+04 -1.23077e+05 3.05646e+04 -9.25125e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 4.26129e+01 1.93453e-04 DD step 30319999 load imb.: force 4.0% Step Time Lambda 30320000 606400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12107e+03 1.20298e+04 3.18593e+01 7.38167e+01 -8.96603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40682e+04 -1.49434e+04 -1.23415e+05 3.05527e+04 -9.28626e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 -2.84331e+01 1.86306e-04 DD step 30324999 load imb.: force 4.0% Step Time Lambda 30325000 606500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18439e+03 1.19285e+04 2.64540e+01 4.90818e+01 -8.89590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.51271e+04 -1.22651e+05 3.06293e+04 -9.20217e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 5.87820e+01 1.95428e-04 DD step 30329999 load imb.: force 1.6% Step Time Lambda 30330000 606600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05074e+03 1.18927e+04 1.96341e+01 6.36236e+01 -9.01813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32268e+04 -1.50192e+04 -1.23401e+05 3.07047e+04 -9.26959e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -1.19909e+02 1.89281e-04 DD step 30334999 load imb.: force 3.3% Step Time Lambda 30335000 606700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02075e+03 1.20304e+04 1.01570e+01 6.97839e+01 -8.93187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42629e+04 -1.50949e+04 -1.23545e+05 3.05706e+04 -9.29749e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 7.15340e+01 2.05691e-04 DD step 30339999 load imb.: force 1.3% Step Time Lambda 30340000 606800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02332e+03 1.20237e+04 1.15937e+01 6.26481e+01 -8.94720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35619e+04 -1.50168e+04 -1.22929e+05 3.07987e+04 -9.21308e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -1.06576e+02 2.03055e-04 DD step 30344999 load imb.: force 4.5% Step Time Lambda 30345000 606900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03733e+03 1.19919e+04 1.52307e+01 4.97210e+01 -8.91083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40679e+04 -1.51461e+04 -1.23228e+05 3.05973e+04 -9.26309e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 3.52026e+01 1.94962e-04 DD step 30349999 load imb.: force 5.5% Step Time Lambda 30350000 607000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97494e+03 1.19073e+04 1.50226e+01 6.79840e+01 -8.90386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37784e+04 -1.51131e+04 -1.22965e+05 3.03092e+04 -9.26556e+04 Temperature Pressure (bar) Constr. rmsd 2.96852e+02 5.05551e+01 1.93069e-04 Writing checkpoint, step 30354075 at Sun Mar 8 07:04:23 2015 DD step 30354999 load imb.: force 3.5% Step Time Lambda 30355000 607100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92961e+03 1.16404e+04 1.45716e+01 3.99720e+01 -8.95266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35788e+04 -1.49915e+04 -1.23472e+05 3.00913e+04 -9.33811e+04 Temperature Pressure (bar) Constr. rmsd 2.94718e+02 -3.26820e+01 1.72828e-04 DD step 30359999 load imb.: force 3.2% Step Time Lambda 30360000 607200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02471e+03 1.19781e+04 1.45190e+01 5.43470e+01 -8.95791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40372e+04 -1.49641e+04 -1.23509e+05 3.03017e+04 -9.32070e+04 Temperature Pressure (bar) Constr. rmsd 2.96778e+02 1.04078e+01 2.04277e-04 DD step 30364999 load imb.: force 3.9% Step Time Lambda 30365000 607300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05845e+03 1.18977e+04 2.72175e+01 5.20393e+01 -8.95976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37473e+04 -1.49691e+04 -1.23279e+05 3.04021e+04 -9.28765e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 -5.04893e+01 2.00372e-04 DD step 30369999 load imb.: force 3.5% Step Time Lambda 30370000 607400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90490e+03 1.18472e+04 1.13263e+01 5.20040e+01 -8.87527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36206e+04 -1.49267e+04 -1.22485e+05 3.11142e+04 -9.13704e+04 Temperature Pressure (bar) Constr. rmsd 3.04735e+02 -2.92901e+01 1.99409e-04 DD step 30374999 load imb.: force 4.0% Step Time Lambda 30375000 607500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14318e+03 1.18404e+04 2.34049e+01 6.06095e+01 -8.94161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40361e+04 -1.51006e+04 -1.23485e+05 3.01874e+04 -9.32978e+04 Temperature Pressure (bar) Constr. rmsd 2.95659e+02 -6.52419e+01 1.89785e-04 DD step 30379999 load imb.: force 1.8% Step Time Lambda 30380000 607600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06366e+03 1.15891e+04 2.12937e+01 5.48361e+01 -8.98807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33830e+04 -1.48770e+04 -1.23412e+05 3.11234e+04 -9.22884e+04 Temperature Pressure (bar) Constr. rmsd 3.04826e+02 -1.70432e+01 1.95776e-04 DD step 30384999 load imb.: force 4.2% Step Time Lambda 30385000 607700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07442e+03 1.17586e+04 2.04625e+01 7.45753e+01 -8.95603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37401e+04 -1.49776e+04 -1.23350e+05 3.04273e+04 -9.29227e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 5.78613e+01 2.04226e-04 DD step 30389999 load imb.: force 3.1% Step Time Lambda 30390000 607800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07293e+03 1.17674e+04 2.32935e+01 4.68951e+01 -8.95809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36860e+04 -1.49902e+04 -1.23347e+05 3.08064e+04 -9.25402e+04 Temperature Pressure (bar) Constr. rmsd 3.01721e+02 8.82319e+00 2.07952e-04 DD step 30394999 load imb.: force 2.5% Step Time Lambda 30395000 607900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96964e+03 1.19724e+04 1.35369e+01 4.10314e+01 -8.95051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37531e+04 -1.50538e+04 -1.23315e+05 3.09074e+04 -9.24079e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 2.71401e+01 2.00557e-04 DD step 30399999 load imb.: force 3.8% Step Time Lambda 30400000 608000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96067e+03 1.20340e+04 1.78611e+01 5.92228e+01 -8.92420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44510e+04 -1.51765e+04 -1.23798e+05 3.11649e+04 -9.26328e+04 Temperature Pressure (bar) Constr. rmsd 3.05233e+02 8.27132e+01 2.02157e-04 DD step 30404999 load imb.: force 4.2% Step Time Lambda 30405000 608100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14650e+03 1.17239e+04 2.49625e+01 6.03932e+01 -8.96086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39261e+04 -1.51457e+04 -1.23725e+05 3.04147e+04 -9.33100e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 1.95769e+01 2.03558e-04 DD step 30409999 load imb.: force 3.4% Step Time Lambda 30410000 608200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85886e+03 1.18369e+04 2.19904e+01 5.58727e+01 -8.95394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40604e+04 -1.50821e+04 -1.23908e+05 3.06347e+04 -9.32736e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 -8.40921e+01 1.99020e-04 DD step 30414999 load imb.: force 3.6% Step Time Lambda 30415000 608300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22381e+03 1.20297e+04 1.39088e+01 4.94790e+01 -8.88484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40970e+04 -1.50718e+04 -1.22700e+05 3.06977e+04 -9.20027e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 1.41624e+01 1.99605e-04 DD step 30419999 load imb.: force 3.1% Step Time Lambda 30420000 608400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97442e+03 1.19471e+04 1.31349e+01 6.60867e+01 -8.90491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40235e+04 -1.49844e+04 -1.23056e+05 3.05998e+04 -9.24565e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 8.01484e+01 1.90325e-04 DD step 30424999 load imb.: force 2.3% Step Time Lambda 30425000 608500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15090e+03 1.17985e+04 6.69840e+00 5.67709e+01 -8.95539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40133e+04 -1.50124e+04 -1.23567e+05 3.08740e+04 -9.26928e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 -8.40452e+00 1.94668e-04 DD step 30429999 load imb.: force 2.3% Step Time Lambda 30430000 608600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07019e+03 1.19020e+04 2.53719e+01 2.90153e+01 -8.95415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37926e+04 -1.50041e+04 -1.23312e+05 3.05203e+04 -9.27913e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 4.16048e+01 1.93697e-04 DD step 30434999 load imb.: force 1.6% Step Time Lambda 30435000 608700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06119e+03 1.18781e+04 2.53492e+01 5.36332e+01 -8.99526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.49956e+04 -1.23683e+05 3.08690e+04 -9.28143e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 -7.83165e+01 1.90438e-04 DD step 30439999 load imb.: force 4.5% Step Time Lambda 30440000 608800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18313e+03 1.18086e+04 1.67494e+01 6.53302e+01 -8.92098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39516e+04 -1.49518e+04 -1.23039e+05 3.07997e+04 -9.22396e+04 Temperature Pressure (bar) Constr. rmsd 3.01656e+02 3.01292e+01 2.02561e-04 DD step 30444999 load imb.: force 1.9% Step Time Lambda 30445000 608900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85710e+03 1.21067e+04 2.26216e+01 5.41363e+01 -8.90135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47896e+04 -1.49466e+04 -1.23709e+05 3.03842e+04 -9.33249e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 3.66145e+00 1.94211e-04 DD step 30449999 load imb.: force 6.9% Step Time Lambda 30450000 609000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99641e+03 1.18744e+04 1.20469e+01 4.65806e+01 -8.96281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33352e+04 -1.49525e+04 -1.22986e+05 3.04411e+04 -9.25451e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -1.17225e+02 2.07407e-04 DD step 30454999 load imb.: force 6.0% Step Time Lambda 30455000 609100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06197e+03 1.18311e+04 2.53652e+01 6.57055e+01 -8.89625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41936e+04 -1.50579e+04 -1.23230e+05 3.11209e+04 -9.21089e+04 Temperature Pressure (bar) Constr. rmsd 3.04802e+02 4.65388e+01 1.90197e-04 DD step 30459999 load imb.: force 2.4% Step Time Lambda 30460000 609200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96427e+03 1.19533e+04 4.13354e+01 6.03243e+01 -8.94040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38804e+04 -1.49575e+04 -1.23223e+05 3.02046e+04 -9.30180e+04 Temperature Pressure (bar) Constr. rmsd 2.95827e+02 -5.80673e+01 1.86918e-04 DD step 30464999 load imb.: force 4.0% Step Time Lambda 30465000 609300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01882e+03 1.20448e+04 2.75793e+01 6.59175e+01 -8.85917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37404e+04 -1.50673e+04 -1.22242e+05 3.07515e+04 -9.14908e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -2.78222e+01 2.03802e-04 DD step 30469999 load imb.: force 3.5% Step Time Lambda 30470000 609400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08207e+03 1.20300e+04 2.17147e+01 4.54764e+01 -8.91367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48551e+04 -1.51210e+04 -1.23934e+05 3.02005e+04 -9.37331e+04 Temperature Pressure (bar) Constr. rmsd 2.95787e+02 -4.34135e+01 1.88361e-04 DD step 30474999 load imb.: force 3.5% Step Time Lambda 30475000 609500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04309e+03 1.18318e+04 1.81745e+01 6.11037e+01 -8.95820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43010e+04 -1.51048e+04 -1.24034e+05 3.05318e+04 -9.35018e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -1.00722e+01 1.98750e-04 DD step 30479999 load imb.: force 2.7% Step Time Lambda 30480000 609600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08313e+03 1.21201e+04 2.38918e+01 4.52832e+01 -8.94374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44424e+04 -1.52297e+04 -1.23837e+05 3.06204e+04 -9.32166e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 -3.90032e+00 2.02839e-04 DD step 30484999 load imb.: force 3.8% Step Time Lambda 30485000 609700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09561e+03 1.19857e+04 2.67472e+01 5.73785e+01 -8.93009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38284e+04 -1.49901e+04 -1.22954e+05 3.10666e+04 -9.18874e+04 Temperature Pressure (bar) Constr. rmsd 3.04270e+02 -1.02677e+02 2.07867e-04 DD step 30489999 load imb.: force 5.1% Step Time Lambda 30490000 609800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07528e+03 1.18806e+04 1.18164e+01 4.82461e+01 -8.88770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40106e+04 -1.50363e+04 -1.22908e+05 3.03502e+04 -9.25577e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 -5.57732e+01 1.89006e-04 DD step 30494999 load imb.: force 4.1% Step Time Lambda 30495000 609900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96116e+03 1.19791e+04 2.38432e+01 5.66389e+01 -8.92335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39458e+04 -1.48685e+04 -1.23027e+05 3.06318e+04 -9.23953e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -4.11713e+01 2.15368e-04 DD step 30499999 load imb.: force 4.3% Step Time Lambda 30500000 610000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11180e+03 1.18977e+04 1.50619e+01 5.49449e+01 -8.93804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38693e+04 -1.51024e+04 -1.23273e+05 3.01928e+04 -9.30798e+04 Temperature Pressure (bar) Constr. rmsd 2.95711e+02 -3.01972e+00 1.93266e-04 DD step 30504999 load imb.: force 1.6% Step Time Lambda 30505000 610100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81585e+03 1.22174e+04 3.79491e+01 5.25010e+01 -8.93743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44894e+04 -1.49712e+04 -1.23711e+05 3.08384e+04 -9.28728e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 -7.57136e+01 1.96091e-04 DD step 30509999 load imb.: force 6.6% Step Time Lambda 30510000 610200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14394e+03 1.18635e+04 2.12949e+01 3.87053e+01 -8.93760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35933e+04 -1.50169e+04 -1.22919e+05 3.04831e+04 -9.24357e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 -9.90335e+01 1.92368e-04 DD step 30514999 load imb.: force 4.0% Step Time Lambda 30515000 610300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97094e+03 1.17031e+04 3.79970e+01 4.62267e+01 -8.93875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37900e+04 -1.48579e+04 -1.23277e+05 3.05808e+04 -9.26963e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 5.82137e+01 2.14149e-04 DD step 30519999 load imb.: force 2.2% Step Time Lambda 30520000 610400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10456e+03 1.18930e+04 2.08207e+01 6.14456e+01 -8.99750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36539e+04 -1.50365e+04 -1.23586e+05 3.07200e+04 -9.28655e+04 Temperature Pressure (bar) Constr. rmsd 3.00875e+02 -8.18018e+01 2.08312e-04 DD step 30524999 load imb.: force 5.4% Step Time Lambda 30525000 610500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09206e+03 1.19012e+04 1.41765e+01 6.09516e+01 -8.95938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42343e+04 -1.51277e+04 -1.23887e+05 3.04646e+04 -9.34227e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 -3.40129e-01 2.02912e-04 DD step 30529999 load imb.: force 4.5% Step Time Lambda 30530000 610600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08153e+03 1.20692e+04 2.64076e+01 4.40985e+01 -8.90498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38217e+04 -1.49145e+04 -1.22565e+05 3.08000e+04 -9.17648e+04 Temperature Pressure (bar) Constr. rmsd 3.01658e+02 -3.49134e+01 2.02159e-04 DD step 30534999 load imb.: force 5.6% Step Time Lambda 30535000 610700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90974e+03 1.18645e+04 1.74262e+01 6.37359e+01 -8.91811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43547e+04 -1.50263e+04 -1.23707e+05 3.06351e+04 -9.30717e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 6.86160e+01 1.98275e-04 DD step 30539999 load imb.: force 4.0% Step Time Lambda 30540000 610800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98351e+03 1.19227e+04 1.60291e+01 6.90216e+01 -8.99670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42262e+04 -1.49919e+04 -1.24194e+05 3.03583e+04 -9.38355e+04 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 -7.70941e+01 1.93614e-04 DD step 30544999 load imb.: force 4.4% Step Time Lambda 30545000 610900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08906e+03 1.19724e+04 2.42497e+01 4.49286e+01 -8.85538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49525e+04 -1.51368e+04 -1.23512e+05 3.04432e+04 -9.30692e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 8.58109e+00 1.91128e-04 DD step 30549999 load imb.: force 2.0% Step Time Lambda 30550000 611000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03995e+03 1.20920e+04 3.58038e+01 5.27744e+01 -8.92787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40509e+04 -1.51317e+04 -1.23241e+05 3.08058e+04 -9.24350e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 8.49361e+01 2.04730e-04 Writing checkpoint, step 30553120 at Sun Mar 8 07:19:23 2015 DD step 30554999 load imb.: force 3.0% Step Time Lambda 30555000 611100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.18620e+04 2.03216e+01 4.50398e+01 -8.98475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37889e+04 -1.50565e+04 -1.23726e+05 3.02615e+04 -9.34644e+04 Temperature Pressure (bar) Constr. rmsd 2.96385e+02 2.32561e+01 1.94455e-04 DD step 30559999 load imb.: force 2.4% Step Time Lambda 30560000 611200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04870e+03 1.19047e+04 1.82328e+01 6.52005e+01 -8.93072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33118e+04 -1.49823e+04 -1.22564e+05 3.08717e+04 -9.16928e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 8.86094e+01 2.12193e-04 DD step 30564999 load imb.: force 2.9% Step Time Lambda 30565000 611300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16231e+03 1.18515e+04 1.88979e+01 7.15026e+01 -8.87580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37094e+04 -1.50669e+04 -1.22430e+05 3.06575e+04 -9.17727e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 4.91411e+01 1.97144e-04 DD step 30569999 load imb.: force 2.3% Step Time Lambda 30570000 611400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11623e+03 1.17181e+04 2.24436e+01 4.93834e+01 -8.87774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34835e+04 -1.48857e+04 -1.22240e+05 3.11799e+04 -9.10605e+04 Temperature Pressure (bar) Constr. rmsd 3.05379e+02 4.47490e+01 2.03912e-04 DD step 30574999 load imb.: force 3.3% Step Time Lambda 30575000 611500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96010e+03 1.19081e+04 1.46349e+01 5.40152e+01 -8.89626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.50623e+04 -1.23605e+05 3.07657e+04 -9.28390e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 -1.11791e+01 1.97642e-04 DD step 30579999 load imb.: force 3.9% Step Time Lambda 30580000 611600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10251e+03 1.19546e+04 2.34116e+01 5.65703e+01 -8.98154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34877e+04 -1.49186e+04 -1.23085e+05 3.06656e+04 -9.24189e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 -8.11050e+01 1.94834e-04 DD step 30584999 load imb.: force 4.6% Step Time Lambda 30585000 611700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93641e+03 1.17539e+04 3.17898e+01 6.76508e+01 -8.87390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39500e+04 -1.49766e+04 -1.22876e+05 3.05460e+04 -9.23298e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 1.28266e+01 1.97684e-04 DD step 30589999 load imb.: force 2.5% Step Time Lambda 30590000 611800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88769e+03 1.19912e+04 1.91063e+01 6.72591e+01 -8.92325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42118e+04 -1.49410e+04 -1.23420e+05 3.05168e+04 -9.29032e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 1.72650e+00 1.95378e-04 DD step 30594999 load imb.: force 3.9% Step Time Lambda 30595000 611900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11548e+03 1.18064e+04 1.39523e+01 6.34276e+01 -8.97837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31307e+04 -1.49047e+04 -1.22820e+05 3.10429e+04 -9.17768e+04 Temperature Pressure (bar) Constr. rmsd 3.04037e+02 -8.05850e+01 1.93084e-04 DD step 30599999 load imb.: force 2.6% Step Time Lambda 30600000 612000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03323e+03 1.20250e+04 2.85467e+01 3.19209e+01 -8.93044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39262e+04 -1.50801e+04 -1.23192e+05 3.09044e+04 -9.22877e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 8.95540e+00 1.87800e-04 DD step 30604999 load imb.: force 3.1% Step Time Lambda 30605000 612100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11911e+03 1.19899e+04 1.46957e+01 6.94744e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41457e+04 -1.51667e+04 -1.23307e+05 3.04479e+04 -9.28591e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 2.18823e-01 1.98183e-04 DD step 30609999 load imb.: force 1.8% Step Time Lambda 30610000 612200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16864e+03 1.19469e+04 2.23427e+01 6.88255e+01 -8.93785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38766e+04 -1.50826e+04 -1.23131e+05 3.12740e+04 -9.18569e+04 Temperature Pressure (bar) Constr. rmsd 3.06301e+02 5.26493e+00 2.04434e-04 DD step 30614999 load imb.: force 2.2% Step Time Lambda 30615000 612300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93089e+03 1.19329e+04 2.41755e+01 4.08750e+01 -8.95146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42292e+04 -1.50538e+04 -1.23869e+05 3.09292e+04 -9.29397e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 3.43755e+01 2.02609e-04 DD step 30619999 load imb.: force 3.4% Step Time Lambda 30620000 612400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09481e+03 1.18988e+04 2.71481e+01 7.74976e+01 -8.92308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41942e+04 -1.51209e+04 -1.23448e+05 3.07518e+04 -9.26959e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 -4.58703e+01 1.97588e-04 DD step 30624999 load imb.: force 2.4% Step Time Lambda 30625000 612500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04222e+03 1.17268e+04 2.46805e+01 5.49875e+01 -8.89672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37402e+04 -1.50315e+04 -1.22890e+05 3.08216e+04 -9.20685e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 -4.38306e+01 2.05058e-04 DD step 30629999 load imb.: force 1.9% Step Time Lambda 30630000 612600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01982e+03 1.19228e+04 1.60933e+01 6.10063e+01 -8.89845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38353e+04 -1.49871e+04 -1.22787e+05 3.04673e+04 -9.23198e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 3.00425e+01 1.97900e-04 DD step 30634999 load imb.: force 2.6% Step Time Lambda 30635000 612700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14757e+03 1.18576e+04 2.08102e+01 5.06956e+01 -8.84885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40707e+04 -1.50123e+04 -1.22495e+05 3.05910e+04 -9.19039e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 1.33737e+02 1.98049e-04 DD step 30639999 load imb.: force 2.0% Step Time Lambda 30640000 612800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86334e+03 1.19404e+04 1.36225e+01 4.98137e+01 -8.91597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40980e+04 -1.49919e+04 -1.23382e+05 3.05900e+04 -9.27923e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 -6.98484e+01 1.95568e-04 DD step 30644999 load imb.: force 2.5% Step Time Lambda 30645000 612900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05147e+03 1.16192e+04 1.37487e+01 5.74416e+01 -8.95115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36939e+04 -1.50300e+04 -1.23494e+05 3.04122e+04 -9.30814e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -4.83503e+01 1.93404e-04 DD step 30649999 load imb.: force 2.9% Step Time Lambda 30650000 613000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92914e+03 1.20050e+04 1.51377e+01 7.43894e+01 -8.88546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44711e+04 -1.50233e+04 -1.23325e+05 3.01529e+04 -9.31724e+04 Temperature Pressure (bar) Constr. rmsd 2.95321e+02 1.07608e+02 1.96595e-04 DD step 30654999 load imb.: force 3.8% Step Time Lambda 30655000 613100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97859e+03 1.18370e+04 1.69211e+01 4.61325e+01 -8.85265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39865e+04 -1.49670e+04 -1.22601e+05 3.01467e+04 -9.24546e+04 Temperature Pressure (bar) Constr. rmsd 2.95260e+02 -2.83371e+01 1.84090e-04 DD step 30659999 load imb.: force 2.5% Step Time Lambda 30660000 613200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96364e+03 1.19980e+04 2.03758e+01 6.74372e+01 -8.95653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41387e+04 -1.50648e+04 -1.23719e+05 3.04547e+04 -9.32647e+04 Temperature Pressure (bar) Constr. rmsd 2.98276e+02 -6.02672e+01 1.97181e-04 DD step 30664999 load imb.: force 3.2% Step Time Lambda 30665000 613300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96076e+03 1.18678e+04 2.04284e+01 4.99160e+01 -8.83753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.49641e+04 -1.22509e+05 3.04273e+04 -9.20814e+04 Temperature Pressure (bar) Constr. rmsd 2.98008e+02 2.40973e+01 1.90914e-04 DD step 30669999 load imb.: force 2.9% Step Time Lambda 30670000 613400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19756e+03 1.19198e+04 2.72364e+01 7.39838e+01 -8.96711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34711e+04 -1.50981e+04 -1.23022e+05 3.08999e+04 -9.21218e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 3.12677e+01 2.11164e-04 DD step 30674999 load imb.: force 3.2% Step Time Lambda 30675000 613500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89634e+03 1.17945e+04 2.46375e+01 4.69055e+01 -8.94512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40211e+04 -1.49362e+04 -1.23646e+05 3.05887e+04 -9.30574e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 1.66446e+01 1.91686e-04 DD step 30679999 load imb.: force 2.2% Step Time Lambda 30680000 613600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10453e+03 1.16828e+04 1.28602e+01 6.70980e+01 -8.95226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40132e+04 -1.50479e+04 -1.23717e+05 3.09420e+04 -9.27745e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 5.99114e+01 2.08501e-04 DD step 30684999 load imb.: force 1.2% Step Time Lambda 30685000 613700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03327e+03 1.18443e+04 2.84690e+01 6.26391e+01 -8.94747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36936e+04 -1.48800e+04 -1.23080e+05 3.08736e+04 -9.22060e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 7.72024e+01 2.04608e-04 DD step 30689999 load imb.: force 4.9% Step Time Lambda 30690000 613800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98908e+03 1.20739e+04 1.77870e+01 3.53529e+01 -8.94859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43933e+04 -1.51873e+04 -1.23950e+05 3.05958e+04 -9.33546e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 -5.26797e+01 1.86592e-04 DD step 30694999 load imb.: force 2.0% Step Time Lambda 30695000 613900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81598e+03 1.20558e+04 9.68941e+00 6.20084e+01 -8.86703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45705e+04 -1.50001e+04 -1.23297e+05 3.03985e+04 -9.28988e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 -6.50606e+00 1.94098e-04 DD step 30699999 load imb.: force 2.0% Step Time Lambda 30700000 614000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21710e+03 1.19451e+04 7.04796e+00 4.54593e+01 -8.96235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40304e+04 -1.51437e+04 -1.23583e+05 2.99601e+04 -9.36229e+04 Temperature Pressure (bar) Constr. rmsd 2.93432e+02 -1.44936e+00 1.98657e-04 DD step 30704999 load imb.: force 2.7% Step Time Lambda 30705000 614100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08783e+03 1.19315e+04 7.73693e+00 6.36179e+01 -8.97860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41344e+04 -1.49497e+04 -1.23779e+05 3.05620e+04 -9.32175e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 -9.09422e+01 1.90956e-04 DD step 30709999 load imb.: force 1.6% Step Time Lambda 30710000 614200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01956e+03 1.19402e+04 1.31544e+01 7.39732e+01 -8.96015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.51077e+04 -1.23754e+05 3.07425e+04 -9.30114e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 3.59634e+01 2.03145e-04 DD step 30714999 load imb.: force 1.4% Step Time Lambda 30715000 614300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99585e+03 1.19860e+04 1.51820e+01 5.61828e+01 -8.88006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40507e+04 -1.50649e+04 -1.22863e+05 3.04727e+04 -9.23904e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 6.89416e+01 2.04481e-04 DD step 30719999 load imb.: force 1.6% Step Time Lambda 30720000 614400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06603e+03 1.18326e+04 6.60426e+00 4.11460e+01 -8.94103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37408e+04 -1.51462e+04 -1.23351e+05 3.07285e+04 -9.26224e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 -2.38531e+01 2.01052e-04 DD step 30724999 load imb.: force 2.0% Step Time Lambda 30725000 614500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05433e+03 1.20060e+04 1.27920e+01 4.89052e+01 -8.89591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.51699e+04 -1.23042e+05 3.07203e+04 -9.23213e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 -7.41389e+01 1.97330e-04 DD step 30729999 load imb.: force 2.5% Step Time Lambda 30730000 614600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90437e+03 1.20715e+04 2.19996e+01 4.18354e+01 -8.86199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38646e+04 -1.51009e+04 -1.22546e+05 3.03135e+04 -9.22321e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 -1.83619e+01 1.96356e-04 DD step 30734999 load imb.: force 2.5% Step Time Lambda 30735000 614700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97652e+03 1.19572e+04 1.42664e+01 6.07844e+01 -8.98848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38997e+04 -1.50624e+04 -1.23838e+05 3.04264e+04 -9.34118e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -7.37139e+01 1.92557e-04 DD step 30739999 load imb.: force 2.1% Step Time Lambda 30740000 614800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09874e+03 1.19882e+04 1.95957e+01 7.57335e+01 -8.96651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.50310e+04 -1.23854e+05 3.07626e+04 -9.30909e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 3.42806e+00 2.03733e-04 DD step 30744999 load imb.: force 1.7% Step Time Lambda 30745000 614900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87602e+03 1.18295e+04 2.92906e+01 6.88474e+01 -8.87378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38627e+04 -1.50454e+04 -1.22842e+05 3.03324e+04 -9.25098e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 -2.44393e+01 2.04914e-04 DD step 30749999 load imb.: force 2.8% Step Time Lambda 30750000 615000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07299e+03 1.17513e+04 1.36486e+01 8.45734e+01 -8.99595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35554e+04 -1.49839e+04 -1.23576e+05 3.10012e+04 -9.25751e+04 Temperature Pressure (bar) Constr. rmsd 3.03629e+02 4.06532e+01 1.89693e-04 Writing checkpoint, step 30752560 at Sun Mar 8 07:34:23 2015 DD step 30754999 load imb.: force 3.2% Step Time Lambda 30755000 615100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10217e+03 1.21776e+04 2.16486e+01 5.58299e+01 -8.91425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.51777e+04 -1.23720e+05 3.07912e+04 -9.29292e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 8.23277e+01 1.93023e-04 DD step 30759999 load imb.: force 1.3% Step Time Lambda 30760000 615200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11874e+03 1.19694e+04 2.21800e+01 7.10505e+01 -8.92832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39148e+04 -1.49884e+04 -1.23005e+05 3.08202e+04 -9.21848e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 -4.05460e+01 1.93178e-04 DD step 30764999 load imb.: force 3.0% Step Time Lambda 30765000 615300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97038e+03 1.21597e+04 2.29092e+01 8.20728e+01 -8.93233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47230e+04 -1.51541e+04 -1.23965e+05 3.07791e+04 -9.31863e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 -1.11830e+01 1.99982e-04 DD step 30769999 load imb.: force 1.2% Step Time Lambda 30770000 615400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90940e+03 1.18653e+04 2.10099e+01 4.72325e+01 -8.91190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43360e+04 -1.49129e+04 -1.23525e+05 3.07540e+04 -9.27710e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 3.08620e+01 1.90478e-04 DD step 30774999 load imb.: force 2.8% Step Time Lambda 30775000 615500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00352e+03 1.19998e+04 8.29618e+00 7.00160e+01 -8.92020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43895e+04 -1.51442e+04 -1.23654e+05 3.02812e+04 -9.33729e+04 Temperature Pressure (bar) Constr. rmsd 2.96578e+02 -4.79268e+01 1.99175e-04 DD step 30779999 load imb.: force 1.8% Step Time Lambda 30780000 615600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14712e+03 1.18003e+04 1.44668e+01 6.50026e+01 -8.96442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40204e+04 -1.49928e+04 -1.23631e+05 3.07841e+04 -9.28466e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 7.95850e+01 2.03897e-04 DD step 30784999 load imb.: force 0.7% Step Time Lambda 30785000 615700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00527e+03 1.19037e+04 1.80983e+01 4.24382e+01 -8.94262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39938e+04 -1.50300e+04 -1.23480e+05 3.04942e+04 -9.29863e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 -5.10749e+01 1.93157e-04 DD step 30789999 load imb.: force 2.1% Step Time Lambda 30790000 615800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03938e+03 1.19428e+04 1.25083e+01 7.46195e+01 -8.86003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44445e+04 -1.50649e+04 -1.23040e+05 3.06955e+04 -9.23450e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 9.23368e+01 2.00377e-04 DD step 30794999 load imb.: force 3.8% Step Time Lambda 30795000 615900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19065e+03 1.17840e+04 1.80856e+01 6.48369e+01 -8.96783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36433e+04 -1.51444e+04 -1.23408e+05 3.12778e+04 -9.21307e+04 Temperature Pressure (bar) Constr. rmsd 3.06338e+02 -8.98353e+00 2.02784e-04 DD step 30799999 load imb.: force 2.4% Step Time Lambda 30800000 616000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11351e+03 1.19014e+04 1.20104e+01 6.85941e+01 -8.92115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34236e+04 -1.50614e+04 -1.22601e+05 3.11349e+04 -9.14661e+04 Temperature Pressure (bar) Constr. rmsd 3.04938e+02 -5.96875e+01 2.00790e-04 DD step 30804999 load imb.: force 3.5% Step Time Lambda 30805000 616100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98402e+03 1.16606e+04 2.41610e+01 6.30231e+01 -8.91550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41191e+04 -1.50336e+04 -1.23576e+05 3.04740e+04 -9.31019e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 1.36392e+02 2.02420e-04 DD step 30809999 load imb.: force 3.4% Step Time Lambda 30810000 616200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17467e+03 1.17913e+04 1.66520e+01 5.48977e+01 -8.98470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36221e+04 -1.51087e+04 -1.23540e+05 3.04406e+04 -9.30998e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 -9.56507e+01 1.98422e-04 DD step 30814999 load imb.: force 3.5% Step Time Lambda 30815000 616300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28584e+03 1.18389e+04 1.32461e+01 5.60199e+01 -8.96799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38670e+04 -1.52022e+04 -1.23555e+05 3.05541e+04 -9.30010e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -5.53751e+01 2.13056e-04 DD step 30819999 load imb.: force 3.5% Step Time Lambda 30820000 616400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02186e+03 1.18131e+04 2.55676e+01 4.83932e+01 -8.92219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32958e+04 -1.50326e+04 -1.22641e+05 3.05335e+04 -9.21079e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 -4.65725e+01 1.97330e-04 DD step 30824999 load imb.: force 2.6% Step Time Lambda 30825000 616500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01658e+03 1.19169e+04 2.19477e+01 5.26114e+01 -8.94100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34270e+04 -1.50006e+04 -1.22830e+05 3.02480e+04 -9.25816e+04 Temperature Pressure (bar) Constr. rmsd 2.96252e+02 -5.32462e+01 1.91482e-04 DD step 30829999 load imb.: force 1.2% Step Time Lambda 30830000 616600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14756e+03 1.19244e+04 1.99826e+01 1.14927e+02 -8.94794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36189e+04 -1.50182e+04 -1.22910e+05 3.09658e+04 -9.19438e+04 Temperature Pressure (bar) Constr. rmsd 3.03283e+02 -4.58164e+01 1.94863e-04 DD step 30834999 load imb.: force 1.9% Step Time Lambda 30835000 616700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91502e+03 1.19166e+04 2.22598e+01 5.81636e+01 -8.94827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40747e+04 -1.50450e+04 -1.23690e+05 3.06144e+04 -9.30760e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 -1.24753e+02 2.00842e-04 DD step 30839999 load imb.: force 2.6% Step Time Lambda 30840000 616800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29300e+03 1.20863e+04 1.42995e+01 4.99603e+01 -8.96022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41263e+04 -1.51737e+04 -1.23459e+05 3.06704e+04 -9.27883e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 -2.73582e+01 1.96027e-04 DD step 30844999 load imb.: force 3.9% Step Time Lambda 30845000 616900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82273e+03 1.17204e+04 1.71281e+01 6.01302e+01 -8.98854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38665e+04 -1.49259e+04 -1.24057e+05 3.03731e+04 -9.36843e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 -4.37948e+01 1.97828e-04 DD step 30849999 load imb.: force 2.7% Step Time Lambda 30850000 617000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15539e+03 1.17670e+04 1.51447e+01 5.03656e+01 -8.94389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43487e+04 -1.50188e+04 -1.23818e+05 3.08288e+04 -9.29897e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 4.41735e+01 1.93592e-04 DD step 30854999 load imb.: force 4.1% Step Time Lambda 30855000 617100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23401e+03 1.18785e+04 1.88179e+01 5.12960e+01 -8.96558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42749e+04 -1.50745e+04 -1.23823e+05 3.11024e+04 -9.27203e+04 Temperature Pressure (bar) Constr. rmsd 3.04620e+02 -5.59925e+01 1.89477e-04 DD step 30859999 load imb.: force 1.9% Step Time Lambda 30860000 617200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95571e+03 1.19502e+04 1.80847e+01 5.23783e+01 -8.93742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42079e+04 -1.50520e+04 -1.23658e+05 3.07359e+04 -9.29219e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 -1.14060e+02 1.89379e-04 DD step 30864999 load imb.: force 2.8% Step Time Lambda 30865000 617300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94301e+03 1.17622e+04 1.83926e+01 7.81818e+01 -8.95666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41105e+04 -1.48401e+04 -1.23715e+05 3.03276e+04 -9.33879e+04 Temperature Pressure (bar) Constr. rmsd 2.97031e+02 3.11650e+01 1.96207e-04 DD step 30869999 load imb.: force 2.6% Step Time Lambda 30870000 617400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90523e+03 1.18562e+04 2.59960e+01 6.62941e+01 -8.91863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36916e+04 -1.49385e+04 -1.22963e+05 3.06561e+04 -9.23066e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 1.18477e+01 1.89707e-04 DD step 30874999 load imb.: force 1.8% Step Time Lambda 30875000 617500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02345e+03 1.19001e+04 2.38780e+01 5.50951e+01 -8.87164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33707e+04 -1.49587e+04 -1.22043e+05 3.08209e+04 -9.12223e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 -7.29640e+01 1.90113e-04 DD step 30879999 load imb.: force 2.7% Step Time Lambda 30880000 617600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12900e+03 1.19627e+04 1.86823e+01 5.67384e+01 -8.94751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41230e+04 -1.51277e+04 -1.23559e+05 3.03456e+04 -9.32130e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 -1.16955e+00 1.92769e-04 DD step 30884999 load imb.: force 2.8% Step Time Lambda 30885000 617700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89398e+03 1.16571e+04 1.89723e+01 5.10240e+01 -8.95726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38061e+04 -1.48407e+04 -1.23598e+05 2.99108e+04 -9.36875e+04 Temperature Pressure (bar) Constr. rmsd 2.92950e+02 7.63690e+00 1.84083e-04 DD step 30889999 load imb.: force 3.3% Step Time Lambda 30890000 617800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97969e+03 1.19910e+04 2.89107e+01 6.76705e+01 -8.92786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46023e+04 -1.51571e+04 -1.23971e+05 3.03487e+04 -9.36220e+04 Temperature Pressure (bar) Constr. rmsd 2.97238e+02 -1.04471e+01 1.92670e-04 DD step 30894999 load imb.: force 3.0% Step Time Lambda 30895000 617900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03646e+03 1.21137e+04 1.21308e+01 6.21034e+01 -8.97253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39785e+04 -1.49798e+04 -1.23459e+05 3.06489e+04 -9.28104e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 5.90624e+01 1.92628e-04 DD step 30899999 load imb.: force 2.6% Step Time Lambda 30900000 618000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05300e+03 1.18798e+04 1.35509e+01 4.71002e+01 -8.94377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37883e+04 -1.49365e+04 -1.23169e+05 3.09333e+04 -9.22358e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 1.48409e+01 2.03025e-04 DD step 30904999 load imb.: force 3.6% Step Time Lambda 30905000 618100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82104e+03 1.19348e+04 1.27720e+01 5.03835e+01 -8.95825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35386e+04 -1.48880e+04 -1.23190e+05 3.03881e+04 -9.28020e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 4.20719e+01 1.97653e-04 DD step 30909999 load imb.: force 3.0% Step Time Lambda 30910000 618200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02784e+03 1.17767e+04 1.80519e+01 6.84641e+01 -8.99423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29969e+04 -1.49435e+04 -1.22992e+05 3.08350e+04 -9.21567e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 5.23922e+01 1.95520e-04 DD step 30914999 load imb.: force 2.6% Step Time Lambda 30915000 618300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08260e+03 1.16881e+04 1.62266e+01 4.30905e+01 -8.94181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36120e+04 -1.48393e+04 -1.23039e+05 3.09450e+04 -9.20944e+04 Temperature Pressure (bar) Constr. rmsd 3.03079e+02 1.05751e+01 1.94794e-04 DD step 30919999 load imb.: force 2.4% Step Time Lambda 30920000 618400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26463e+03 1.19759e+04 1.09208e+01 6.36717e+01 -8.96832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46118e+04 -1.51539e+04 -1.24134e+05 3.09094e+04 -9.32244e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 -4.67211e+01 2.03918e-04 DD step 30924999 load imb.: force 2.0% Step Time Lambda 30925000 618500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04737e+03 1.17228e+04 7.77299e+00 4.35752e+01 -8.94649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38270e+04 -1.49879e+04 -1.23458e+05 3.03462e+04 -9.31122e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 6.84645e+01 1.90912e-04 DD step 30929999 load imb.: force 3.5% Step Time Lambda 30930000 618600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84848e+03 1.17259e+04 1.44909e+01 3.69646e+01 -8.94396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36225e+04 -1.49742e+04 -1.23410e+05 3.01763e+04 -9.32342e+04 Temperature Pressure (bar) Constr. rmsd 2.95549e+02 1.26599e+01 1.83719e-04 DD step 30934999 load imb.: force 2.9% Step Time Lambda 30935000 618700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09126e+03 1.19468e+04 1.86529e+01 6.69890e+01 -8.92437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43817e+04 -1.50485e+04 -1.23550e+05 3.07868e+04 -9.27634e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 -1.02938e+02 2.07324e-04 DD step 30939999 load imb.: force 1.9% Step Time Lambda 30940000 618800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01009e+03 1.20211e+04 5.15674e+00 5.62783e+01 -8.88586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38597e+04 -1.51757e+04 -1.22801e+05 3.07837e+04 -9.20176e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 7.20405e+00 1.90786e-04 DD step 30944999 load imb.: force 2.0% Step Time Lambda 30945000 618900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98833e+03 1.20095e+04 1.47709e+01 7.23745e+01 -8.90909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41935e+04 -1.51078e+04 -1.23307e+05 3.06821e+04 -9.26251e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 5.67384e+01 2.08189e-04 DD step 30949999 load imb.: force 1.6% Step Time Lambda 30950000 619000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97063e+03 1.18412e+04 2.31555e+01 4.39622e+01 -8.92523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33945e+04 -1.49660e+04 -1.22734e+05 3.07753e+04 -9.19586e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 -1.91375e+01 1.96055e-04 Writing checkpoint, step 30951855 at Sun Mar 8 07:49:23 2015 DD step 30954999 load imb.: force 2.1% Step Time Lambda 30955000 619100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95050e+03 1.19713e+04 1.91829e+01 5.09590e+01 -8.85431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47468e+04 -1.50741e+04 -1.23372e+05 3.03973e+04 -9.29747e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 1.19945e+02 2.01705e-04 DD step 30959999 load imb.: force 3.2% Step Time Lambda 30960000 619200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19333e+03 1.19440e+04 1.35207e+01 8.44287e+01 -8.93786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40538e+04 -1.50757e+04 -1.23273e+05 3.04727e+04 -9.28000e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 4.02992e+01 2.06435e-04 DD step 30964999 load imb.: force 2.2% Step Time Lambda 30965000 619300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11429e+03 1.17045e+04 7.17376e+00 4.56360e+01 -8.96799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34087e+04 -1.49033e+04 -1.23120e+05 3.09870e+04 -9.21334e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 -4.26954e+00 1.93132e-04 DD step 30969999 load imb.: force 4.0% Step Time Lambda 30970000 619400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08976e+03 1.19204e+04 1.29998e+01 5.63691e+01 -8.90054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36223e+04 -1.50280e+04 -1.22576e+05 3.08371e+04 -9.17391e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 -1.01421e+01 1.93380e-04 DD step 30974999 load imb.: force 2.8% Step Time Lambda 30975000 619500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08441e+03 1.16112e+04 1.68607e+01 7.78735e+01 -8.95612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35522e+04 -1.49211e+04 -1.23244e+05 3.07054e+04 -9.25387e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 -4.91194e+01 1.96352e-04 DD step 30979999 load imb.: force 3.0% Step Time Lambda 30980000 619600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98766e+03 1.15555e+04 1.51455e+01 6.26792e+01 -8.90141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32453e+04 -1.47979e+04 -1.22436e+05 3.08813e+04 -9.15550e+04 Temperature Pressure (bar) Constr. rmsd 3.02455e+02 -7.63146e+01 1.86561e-04 DD step 30984999 load imb.: force 3.3% Step Time Lambda 30985000 619700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13256e+03 1.19484e+04 3.38093e+01 6.68000e+01 -8.93426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36652e+04 -1.50443e+04 -1.22871e+05 3.02167e+04 -9.26539e+04 Temperature Pressure (bar) Constr. rmsd 2.95945e+02 -9.10063e+01 1.95003e-04 DD step 30989999 load imb.: force 2.4% Step Time Lambda 30990000 619800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06366e+03 1.20286e+04 1.78205e+01 4.65114e+01 -8.93327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36640e+04 -1.50335e+04 -1.22874e+05 3.03800e+04 -9.24937e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 4.22379e+01 1.91795e-04 DD step 30994999 load imb.: force 2.1% Step Time Lambda 30995000 619900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00699e+03 1.18728e+04 7.27348e+00 7.90300e+01 -8.88123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39250e+04 -1.48525e+04 -1.22624e+05 3.06222e+04 -9.20016e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 2.50629e+00 1.91035e-04 DD step 30999999 load imb.: force 1.6% Step Time Lambda 31000000 620000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05769e+03 1.19357e+04 2.50564e+01 5.96404e+01 -8.94360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37267e+04 -1.49114e+04 -1.22996e+05 3.10912e+04 -9.19048e+04 Temperature Pressure (bar) Constr. rmsd 3.04511e+02 1.88057e+01 1.93392e-04 DD step 31004999 load imb.: force 2.3% Step Time Lambda 31005000 620100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16859e+03 1.19778e+04 2.05707e+01 6.83696e+01 -8.90661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42085e+04 -1.51309e+04 -1.23170e+05 3.09335e+04 -9.22366e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 9.97051e+00 1.88615e-04 DD step 31009999 load imb.: force 2.7% Step Time Lambda 31010000 620200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02661e+03 1.19136e+04 2.42704e+01 7.16030e+01 -8.87810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.50104e+04 -1.23204e+05 3.07787e+04 -9.24256e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 2.86757e+01 2.02511e-04 DD step 31014999 load imb.: force 1.9% Step Time Lambda 31015000 620300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99449e+03 1.15520e+04 9.51380e+00 6.27774e+01 -8.92704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34144e+04 -1.47361e+04 -1.22802e+05 3.05731e+04 -9.22290e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 1.59984e+01 1.91854e-04 DD step 31019999 load imb.: force 1.8% Step Time Lambda 31020000 620400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98872e+03 1.17067e+04 7.19882e+00 6.27228e+01 -8.90224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30637e+04 -1.47809e+04 -1.22102e+05 3.08142e+04 -9.12874e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 5.31281e+01 2.01495e-04 DD step 31024999 load imb.: force 1.9% Step Time Lambda 31025000 620500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04004e+03 1.19935e+04 1.43131e+01 4.09081e+01 -8.86888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41732e+04 -1.51139e+04 -1.22887e+05 3.05505e+04 -9.23366e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 -6.37972e+00 1.92746e-04 DD step 31029999 load imb.: force 1.2% Step Time Lambda 31030000 620600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21807e+03 1.19426e+04 3.49859e+01 5.03355e+01 -8.91193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34951e+04 -1.50492e+04 -1.22418e+05 3.10363e+04 -9.13813e+04 Temperature Pressure (bar) Constr. rmsd 3.03973e+02 -4.52545e+01 2.12230e-04 DD step 31034999 load imb.: force 2.4% Step Time Lambda 31035000 620700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26514e+03 1.18534e+04 1.84176e+01 5.56277e+01 -8.92146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40574e+04 -1.50205e+04 -1.23100e+05 3.07443e+04 -9.23556e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 -5.14586e+00 1.93337e-04 DD step 31039999 load imb.: force 3.8% Step Time Lambda 31040000 620800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05649e+03 1.18016e+04 2.53762e+01 5.26712e+01 -8.88812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40207e+04 -1.49600e+04 -1.22926e+05 3.03210e+04 -9.26047e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 4.93227e+01 2.03581e-04 DD step 31044999 load imb.: force 1.7% Step Time Lambda 31045000 620900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19271e+03 1.17302e+04 7.60138e+00 4.04684e+01 -8.95029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40231e+04 -1.51237e+04 -1.23679e+05 3.01724e+04 -9.35063e+04 Temperature Pressure (bar) Constr. rmsd 2.95512e+02 -2.54348e+01 1.91250e-04 DD step 31049999 load imb.: force 2.8% Step Time Lambda 31050000 621000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07371e+03 1.18441e+04 1.84241e+01 6.73412e+01 -8.88439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33800e+04 -1.50016e+04 -1.22222e+05 3.05412e+04 -9.16807e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 1.48470e+01 1.83898e-04 DD step 31054999 load imb.: force 3.8% Step Time Lambda 31055000 621100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01311e+03 1.19834e+04 2.33557e+01 3.67679e+01 -8.93271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38010e+04 -1.48826e+04 -1.22954e+05 3.05099e+04 -9.24443e+04 Temperature Pressure (bar) Constr. rmsd 2.98817e+02 -2.30343e+01 2.01011e-04 DD step 31059999 load imb.: force 3.2% Step Time Lambda 31060000 621200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92122e+03 1.20160e+04 1.67457e+01 5.95275e+01 -8.90925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39687e+04 -1.50822e+04 -1.23130e+05 3.08362e+04 -9.22937e+04 Temperature Pressure (bar) Constr. rmsd 3.02013e+02 3.49782e+01 1.96467e-04 DD step 31064999 load imb.: force 1.0% Step Time Lambda 31065000 621300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05049e+03 1.19646e+04 1.89527e+01 6.72181e+01 -8.89323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41056e+04 -1.51541e+04 -1.23091e+05 3.04893e+04 -9.26014e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -1.22281e+02 1.93338e-04 DD step 31069999 load imb.: force 2.5% Step Time Lambda 31070000 621400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75676e+03 1.17760e+04 2.25896e+01 5.80198e+01 -8.93327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35363e+04 -1.49201e+04 -1.23176e+05 3.03180e+04 -9.28577e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 6.26639e+00 2.14482e-04 DD step 31074999 load imb.: force 2.0% Step Time Lambda 31075000 621500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18142e+03 1.16352e+04 2.52215e+01 6.55237e+01 -8.92023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30829e+04 -1.48770e+04 -1.22255e+05 3.02546e+04 -9.20002e+04 Temperature Pressure (bar) Constr. rmsd 2.96316e+02 7.44366e+00 1.91685e-04 DD step 31079999 load imb.: force 2.5% Step Time Lambda 31080000 621600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12083e+03 1.18612e+04 2.83411e+01 6.54607e+01 -8.95482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41876e+04 -1.51512e+04 -1.23811e+05 3.08611e+04 -9.29500e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 9.57497e+01 2.04624e-04 DD step 31084999 load imb.: force 4.3% Step Time Lambda 31085000 621700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92609e+03 1.19825e+04 2.32768e+01 6.97270e+01 -8.87231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41530e+04 -1.49926e+04 -1.22867e+05 3.07673e+04 -9.20998e+04 Temperature Pressure (bar) Constr. rmsd 3.01338e+02 -6.08179e+01 1.94654e-04 DD step 31089999 load imb.: force 2.3% Step Time Lambda 31090000 621800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11968e+03 1.18305e+04 7.02952e+00 4.12127e+01 -8.96031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41051e+04 -1.48736e+04 -1.23583e+05 3.00721e+04 -9.35113e+04 Temperature Pressure (bar) Constr. rmsd 2.94530e+02 2.20390e+00 1.98865e-04 DD step 31094999 load imb.: force 3.1% Step Time Lambda 31095000 621900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08820e+03 1.18877e+04 1.25717e+01 6.10214e+01 -8.94014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39393e+04 -1.50626e+04 -1.23354e+05 3.06278e+04 -9.27261e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 2.80885e+01 1.90219e-04 DD step 31099999 load imb.: force 2.3% Step Time Lambda 31100000 622000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28585e+03 1.18732e+04 1.12119e+01 6.74566e+01 -8.93932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38317e+04 -1.51427e+04 -1.23130e+05 3.03730e+04 -9.27569e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 1.53054e+01 1.85940e-04 DD step 31104999 load imb.: force 1.9% Step Time Lambda 31105000 622100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00429e+03 1.18548e+04 1.36863e+01 6.15528e+01 -8.88716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44889e+04 -1.49406e+04 -1.23367e+05 3.04170e+04 -9.29497e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 9.90498e+00 1.95993e-04 DD step 31109999 load imb.: force 2.8% Step Time Lambda 31110000 622200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97941e+03 1.17171e+04 2.84712e+01 5.09521e+01 -8.96245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38113e+04 -1.48991e+04 -1.23559e+05 3.04942e+04 -9.30648e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 2.66998e+01 1.98657e-04 DD step 31114999 load imb.: force 2.8% Step Time Lambda 31115000 622300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14572e+03 1.17158e+04 2.14505e+01 5.93205e+01 -8.91870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36524e+04 -1.47706e+04 -1.22668e+05 3.04670e+04 -9.22007e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 7.68229e+01 1.87960e-04 DD step 31119999 load imb.: force 3.4% Step Time Lambda 31120000 622400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07559e+03 1.16645e+04 1.54245e+01 5.02002e+01 -8.89048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36956e+04 -1.48791e+04 -1.22674e+05 3.08978e+04 -9.17760e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 9.28183e+00 1.95488e-04 DD step 31124999 load imb.: force 1.8% Step Time Lambda 31125000 622500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02054e+03 1.19385e+04 1.97252e+01 8.42063e+01 -8.91218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44981e+04 -1.51031e+04 -1.23660e+05 3.05246e+04 -9.31355e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 1.25776e+01 1.88054e-04 DD step 31129999 load imb.: force 2.9% Step Time Lambda 31130000 622600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98053e+03 1.18540e+04 2.31938e+01 9.23375e+01 -8.82658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35622e+04 -1.49298e+04 -1.21808e+05 3.07155e+04 -9.10921e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -2.40979e+01 1.97052e-04 DD step 31134999 load imb.: force 2.2% Step Time Lambda 31135000 622700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19207e+03 1.19092e+04 1.85407e+01 5.17609e+01 -9.00747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36436e+04 -1.48395e+04 -1.23386e+05 3.05139e+04 -9.28724e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 3.90693e+01 1.87373e-04 DD step 31139999 load imb.: force 4.9% Step Time Lambda 31140000 622800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92073e+03 1.18367e+04 1.56843e+01 7.53683e+01 -8.90091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41302e+04 -1.50024e+04 -1.23293e+05 3.06294e+04 -9.26640e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -2.13384e+01 2.12434e-04 DD step 31144999 load imb.: force 2.0% Step Time Lambda 31145000 622900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12726e+03 1.17611e+04 1.18799e+01 5.50710e+01 -8.94710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39292e+04 -1.49120e+04 -1.23357e+05 3.06928e+04 -9.26640e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 3.70853e+01 1.96933e-04 DD step 31149999 load imb.: force 2.0% Step Time Lambda 31150000 623000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88348e+03 1.18618e+04 1.27893e+01 6.29762e+01 -8.89854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37535e+04 -1.49235e+04 -1.22841e+05 3.04082e+04 -9.24332e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 -2.88539e+01 1.90410e-04 Writing checkpoint, step 31151395 at Sun Mar 8 08:04:23 2015 DD step 31154999 load imb.: force 2.9% Step Time Lambda 31155000 623100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14860e+03 1.21162e+04 1.75124e+01 6.72304e+01 -8.90569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40328e+04 -1.50746e+04 -1.22815e+05 3.09186e+04 -9.18962e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 5.08257e+01 2.03978e-04 DD step 31159999 load imb.: force 3.6% Step Time Lambda 31160000 623200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08160e+03 1.17828e+04 2.42013e+01 5.18811e+01 -8.94039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32795e+04 -1.48228e+04 -1.22566e+05 3.01530e+04 -9.24127e+04 Temperature Pressure (bar) Constr. rmsd 2.95322e+02 3.78993e+01 1.99916e-04 DD step 31164999 load imb.: force 4.2% Step Time Lambda 31165000 623300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86156e+03 1.18346e+04 1.41893e+01 5.06233e+01 -8.84892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44283e+04 -1.49616e+04 -1.23118e+05 3.03398e+04 -9.27783e+04 Temperature Pressure (bar) Constr. rmsd 2.97151e+02 1.03832e+02 1.96513e-04 DD step 31169999 load imb.: force 2.3% Step Time Lambda 31170000 623400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98543e+03 1.19562e+04 1.82299e+01 6.48929e+01 -8.94517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43548e+04 -1.51399e+04 -1.23922e+05 3.07202e+04 -9.32015e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 -4.35527e+01 1.90582e-04 DD step 31174999 load imb.: force 2.4% Step Time Lambda 31175000 623500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88609e+03 1.20522e+04 1.51358e+01 6.01126e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44137e+04 -1.50311e+04 -1.23583e+05 3.07747e+04 -9.28079e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 -2.58247e+01 1.92853e-04 DD step 31179999 load imb.: force 3.4% Step Time Lambda 31180000 623600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25342e+03 1.20536e+04 1.23576e+01 5.05877e+01 -8.92451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36091e+04 -1.51575e+04 -1.22642e+05 3.09203e+04 -9.17214e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 3.81186e+01 1.89990e-04 DD step 31184999 load imb.: force 1.2% Step Time Lambda 31185000 623700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14787e+03 1.21348e+04 2.50531e+01 5.36023e+01 -8.96605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42713e+04 -1.51383e+04 -1.23709e+05 3.03898e+04 -9.33190e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 -1.86581e+01 1.92672e-04 DD step 31189999 load imb.: force 2.0% Step Time Lambda 31190000 623800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93216e+03 1.19224e+04 8.72042e+00 7.18979e+01 -8.89846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38331e+04 -1.50916e+04 -1.22974e+05 3.02828e+04 -9.26913e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 -1.88578e+00 2.00400e-04 DD step 31194999 load imb.: force 2.1% Step Time Lambda 31195000 623900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17928e+03 1.20826e+04 1.36129e+01 5.36298e+01 -8.89215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.50542e+04 -1.22738e+05 3.08688e+04 -9.18696e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 -1.08661e+01 2.11507e-04 DD step 31199999 load imb.: force 4.4% Step Time Lambda 31200000 624000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12244e+03 1.19401e+04 1.18807e+01 7.21971e+01 -8.96307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38392e+04 -1.51109e+04 -1.23434e+05 3.03833e+04 -9.30509e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 -6.43452e+00 1.91341e-04 DD step 31204999 load imb.: force 2.4% Step Time Lambda 31205000 624100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14885e+03 1.18582e+04 1.22977e+01 6.47578e+01 -8.96327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38130e+04 -1.50341e+04 -1.23396e+05 3.06372e+04 -9.27585e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 9.32002e+00 1.87431e-04 DD step 31209999 load imb.: force 1.9% Step Time Lambda 31210000 624200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79542e+03 1.17474e+04 7.47705e+00 4.21239e+01 -8.89748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33734e+04 -1.49168e+04 -1.22673e+05 3.05957e+04 -9.20769e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 -9.12687e+01 1.96016e-04 DD step 31214999 load imb.: force 3.8% Step Time Lambda 31215000 624300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98198e+03 1.18628e+04 1.28400e+01 5.06319e+01 -8.89859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40145e+04 -1.49670e+04 -1.23059e+05 3.08450e+04 -9.22142e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 1.12075e+01 1.96470e-04 DD step 31219999 load imb.: force 2.9% Step Time Lambda 31220000 624400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10254e+03 1.17167e+04 1.68921e+01 6.35879e+01 -8.91205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36727e+04 -1.50487e+04 -1.22942e+05 3.00675e+04 -9.28747e+04 Temperature Pressure (bar) Constr. rmsd 2.94484e+02 -3.24960e+01 1.74236e-04 DD step 31224999 load imb.: force 2.0% Step Time Lambda 31225000 624500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07168e+03 1.18697e+04 2.15410e+01 4.68228e+01 -8.97252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35425e+04 -1.50343e+04 -1.23292e+05 3.08303e+04 -9.24619e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 2.59613e+00 2.02162e-04 DD step 31229999 load imb.: force 1.1% Step Time Lambda 31230000 624600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85055e+03 1.20016e+04 1.35343e+01 6.65366e+01 -8.91066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46799e+04 -1.50777e+04 -1.23932e+05 3.07134e+04 -9.32185e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 6.53295e+01 2.02536e-04 DD step 31234999 load imb.: force 2.4% Step Time Lambda 31235000 624700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07492e+03 1.19158e+04 9.43596e+00 6.59527e+01 -8.92177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40656e+04 -1.49253e+04 -1.23143e+05 3.06507e+04 -9.24918e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 -5.66636e+01 1.93832e-04 DD step 31239999 load imb.: force 4.0% Step Time Lambda 31240000 624800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74489e+03 1.19033e+04 1.73502e+01 6.64018e+01 -8.84796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37789e+04 -1.49582e+04 -1.22485e+05 3.07176e+04 -9.17671e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 2.81577e+01 1.96552e-04 DD step 31244999 load imb.: force 4.5% Step Time Lambda 31245000 624900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98718e+03 1.17505e+04 1.31563e+01 6.38044e+01 -8.89974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41999e+04 -1.49646e+04 -1.23347e+05 3.04883e+04 -9.28591e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 1.79316e+01 1.93894e-04 DD step 31249999 load imb.: force 4.6% Step Time Lambda 31250000 625000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93847e+03 1.17771e+04 2.26298e+01 6.78848e+01 -8.89925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42078e+04 -1.49256e+04 -1.23320e+05 3.06688e+04 -9.26510e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 9.68400e+01 2.06185e-04 DD step 31254999 load imb.: force 3.5% Step Time Lambda 31255000 625100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12649e+03 1.18153e+04 1.33255e+01 4.74653e+01 -8.90396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38094e+04 -1.49848e+04 -1.22831e+05 3.06602e+04 -9.21710e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 4.55050e+00 1.97489e-04 DD step 31259999 load imb.: force 2.1% Step Time Lambda 31260000 625200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17247e+03 1.18493e+04 2.41807e+01 7.57449e+01 -8.91436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41089e+04 -1.50417e+04 -1.23173e+05 3.08077e+04 -9.23648e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -9.53308e+00 1.87380e-04 DD step 31264999 load imb.: force 1.4% Step Time Lambda 31265000 625300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01916e+03 1.17988e+04 1.30872e+01 6.19031e+01 -8.96033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38587e+04 -1.49181e+04 -1.23487e+05 3.04699e+04 -9.30173e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 4.82821e+01 2.03673e-04 DD step 31269999 load imb.: force 4.5% Step Time Lambda 31270000 625400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01039e+03 1.18126e+04 2.31604e+01 6.43506e+01 -8.89061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38022e+04 -1.49170e+04 -1.22715e+05 3.04884e+04 -9.22263e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 -4.15871e+01 1.93602e-04 DD step 31274999 load imb.: force 4.9% Step Time Lambda 31275000 625500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05312e+03 1.18484e+04 1.26609e+01 6.27335e+01 -8.94329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39245e+04 -1.50013e+04 -1.23382e+05 3.04609e+04 -9.29208e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 -7.38723e+01 1.90943e-04 DD step 31279999 load imb.: force 2.0% Step Time Lambda 31280000 625600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88256e+03 1.18122e+04 2.59741e+01 6.81210e+01 -8.84440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41482e+04 -1.48958e+04 -1.22699e+05 3.06353e+04 -9.20638e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 4.28374e+01 1.99306e-04 DD step 31284999 load imb.: force 1.6% Step Time Lambda 31285000 625700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95806e+03 1.19871e+04 1.77470e+01 7.15285e+01 -8.87917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37726e+04 -1.50518e+04 -1.22582e+05 3.06164e+04 -9.19653e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 -9.84899e+00 1.93964e-04 DD step 31289999 load imb.: force 2.9% Step Time Lambda 31290000 625800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01038e+03 1.20611e+04 2.99456e+01 6.54793e+01 -8.97031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41492e+04 -1.51058e+04 -1.23791e+05 3.03761e+04 -9.34151e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 -5.14735e+01 2.05899e-04 DD step 31294999 load imb.: force 1.8% Step Time Lambda 31295000 625900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95539e+03 1.18117e+04 1.81608e+01 7.09607e+01 -8.89772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38328e+04 -1.49004e+04 -1.22854e+05 3.07316e+04 -9.21225e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 4.24558e+01 1.99871e-04 DD step 31299999 load imb.: force 2.0% Step Time Lambda 31300000 626000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13925e+03 1.19369e+04 4.33587e+01 4.79903e+01 -8.87081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44907e+04 -1.51339e+04 -1.23165e+05 3.09326e+04 -9.22326e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 -3.55139e+01 1.99400e-04 DD step 31304999 load imb.: force 1.4% Step Time Lambda 31305000 626100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02091e+03 1.18264e+04 1.60616e+01 4.69668e+01 -8.91557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32674e+04 -1.49130e+04 -1.22426e+05 3.11480e+04 -9.12777e+04 Temperature Pressure (bar) Constr. rmsd 3.05067e+02 -5.24183e+01 2.07600e-04 DD step 31309999 load imb.: force 1.8% Step Time Lambda 31310000 626200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01895e+03 1.19825e+04 2.15087e+01 8.42696e+01 -8.92353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41424e+04 -1.49772e+04 -1.23248e+05 3.05746e+04 -9.26730e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 -2.09216e+01 1.93252e-04 DD step 31314999 load imb.: force 2.9% Step Time Lambda 31315000 626300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22506e+03 1.18351e+04 1.33315e+01 5.75894e+01 -8.87547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42389e+04 -1.50819e+04 -1.22944e+05 3.09668e+04 -9.19777e+04 Temperature Pressure (bar) Constr. rmsd 3.03292e+02 1.40935e+01 1.97576e-04 DD step 31319999 load imb.: force 3.1% Step Time Lambda 31320000 626400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03797e+03 1.18189e+04 1.65798e+01 6.29821e+01 -8.97434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38074e+04 -1.50634e+04 -1.23678e+05 3.07170e+04 -9.29609e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 -2.79312e-02 1.98982e-04 DD step 31324999 load imb.: force 3.3% Step Time Lambda 31325000 626500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13023e+03 1.20288e+04 8.42210e+00 6.63243e+01 -8.91452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37947e+04 -1.49957e+04 -1.22702e+05 3.07308e+04 -9.19710e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 -9.78250e+01 2.00991e-04 DD step 31329999 load imb.: force 1.2% Step Time Lambda 31330000 626600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22985e+03 1.18441e+04 1.37671e+01 7.12329e+01 -8.95945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.50455e+04 -1.23686e+05 3.05181e+04 -9.31681e+04 Temperature Pressure (bar) Constr. rmsd 2.98898e+02 -1.36117e+01 1.99848e-04 DD step 31334999 load imb.: force 3.5% Step Time Lambda 31335000 626700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98649e+03 1.19529e+04 2.04865e+01 4.57085e+01 -8.92463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39642e+04 -1.50997e+04 -1.23305e+05 3.10679e+04 -9.22367e+04 Temperature Pressure (bar) Constr. rmsd 3.04283e+02 7.89346e+01 2.01767e-04 DD step 31339999 load imb.: force 1.8% Step Time Lambda 31340000 626800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95462e+03 1.19312e+04 1.10378e+01 6.45775e+01 -8.95681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36148e+04 -1.48509e+04 -1.23072e+05 3.01993e+04 -9.28731e+04 Temperature Pressure (bar) Constr. rmsd 2.95775e+02 1.58045e+01 1.97521e-04 DD step 31344999 load imb.: force 2.7% Step Time Lambda 31345000 626900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99878e+03 1.21585e+04 1.40651e+01 5.29930e+01 -8.89832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.53296e+04 -1.23401e+05 3.09863e+04 -9.24145e+04 Temperature Pressure (bar) Constr. rmsd 3.03483e+02 6.13236e+01 1.90454e-04 DD step 31349999 load imb.: force 3.1% Step Time Lambda 31350000 627000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97338e+03 1.17264e+04 1.13486e+01 7.55007e+01 -8.99456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37142e+04 -1.49167e+04 -1.23790e+05 3.05060e+04 -9.32838e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 3.46079e+01 2.00951e-04 Writing checkpoint, step 31350815 at Sun Mar 8 08:19:23 2015 DD step 31354999 load imb.: force 4.4% Step Time Lambda 31355000 627100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03557e+03 1.17997e+04 1.49459e+01 6.30105e+01 -8.95253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39794e+04 -1.51200e+04 -1.23711e+05 3.04163e+04 -9.32951e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 5.02900e+00 1.96713e-04 DD step 31359999 load imb.: force 2.1% Step Time Lambda 31360000 627200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02258e+03 1.17745e+04 2.06384e+01 6.23254e+01 -8.89354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39076e+04 -1.51603e+04 -1.23123e+05 3.08824e+04 -9.22409e+04 Temperature Pressure (bar) Constr. rmsd 3.02466e+02 -1.09687e+02 2.08309e-04 DD step 31364999 load imb.: force 2.7% Step Time Lambda 31365000 627300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00062e+03 1.19613e+04 1.26462e+01 4.80838e+01 -8.89017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.51265e+04 -1.23460e+05 3.05378e+04 -9.29222e+04 Temperature Pressure (bar) Constr. rmsd 2.99091e+02 -1.04418e+02 1.96645e-04 DD step 31369999 load imb.: force 3.1% Step Time Lambda 31370000 627400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99309e+03 1.20779e+04 2.96175e+01 6.57909e+01 -8.90435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44244e+04 -1.51413e+04 -1.23443e+05 3.05528e+04 -9.28900e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 1.48988e+02 2.04357e-04 DD step 31374999 load imb.: force 2.2% Step Time Lambda 31375000 627500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88554e+03 1.19310e+04 1.48072e+01 3.81419e+01 -8.85717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38830e+04 -1.51100e+04 -1.22695e+05 3.06344e+04 -9.20608e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 -7.11569e+01 1.98560e-04 DD step 31379999 load imb.: force 2.6% Step Time Lambda 31380000 627600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98348e+03 1.19924e+04 9.06897e+00 5.06386e+01 -8.91960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39538e+04 -1.50996e+04 -1.23214e+05 3.03413e+04 -9.28725e+04 Temperature Pressure (bar) Constr. rmsd 2.97166e+02 2.42283e+01 1.87417e-04 DD step 31384999 load imb.: force 2.2% Step Time Lambda 31385000 627700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93311e+03 1.19785e+04 2.67059e+01 9.78571e+01 -8.95138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41721e+04 -1.50453e+04 -1.23695e+05 3.04166e+04 -9.32785e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 7.95439e+01 1.82785e-04 DD step 31389999 load imb.: force 4.5% Step Time Lambda 31390000 627800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02622e+03 1.20126e+04 1.98566e+01 6.86241e+01 -8.88060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39828e+04 -1.51315e+04 -1.22793e+05 3.05563e+04 -9.22367e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 3.32018e+00 1.98104e-04 DD step 31394999 load imb.: force 2.9% Step Time Lambda 31395000 627900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00950e+03 1.19686e+04 1.77249e+01 6.61775e+01 -8.96176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43980e+04 -1.50679e+04 -1.24022e+05 3.08518e+04 -9.31697e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 -8.76424e-01 1.92526e-04 DD step 31399999 load imb.: force 3.6% Step Time Lambda 31400000 628000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12400e+03 1.20551e+04 1.87505e+01 7.85381e+01 -9.02418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39600e+04 -1.51466e+04 -1.24072e+05 3.10110e+04 -9.30609e+04 Temperature Pressure (bar) Constr. rmsd 3.03725e+02 3.50237e+00 2.02786e-04 DD step 31404999 load imb.: force 4.1% Step Time Lambda 31405000 628100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27334e+03 1.18360e+04 1.22723e+01 5.09113e+01 -8.98878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39171e+04 -1.49689e+04 -1.23601e+05 3.06307e+04 -9.29706e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -6.66967e+01 1.93866e-04 DD step 31409999 load imb.: force 4.2% Step Time Lambda 31410000 628200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00829e+03 1.18752e+04 1.49993e+01 5.06919e+01 -8.90877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38455e+04 -1.49998e+04 -1.22984e+05 3.02208e+04 -9.27631e+04 Temperature Pressure (bar) Constr. rmsd 2.95985e+02 1.71293e+01 2.00310e-04 DD step 31414999 load imb.: force 5.1% Step Time Lambda 31415000 628300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88341e+03 1.18521e+04 1.78170e+01 5.10142e+01 -8.89547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40035e+04 -1.49781e+04 -1.23132e+05 3.02800e+04 -9.28520e+04 Temperature Pressure (bar) Constr. rmsd 2.96566e+02 6.80155e+00 1.90985e-04 DD step 31419999 load imb.: force 3.3% Step Time Lambda 31420000 628400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15433e+03 1.18789e+04 2.13596e+01 8.05041e+01 -8.94188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37801e+04 -1.50808e+04 -1.23145e+05 3.06473e+04 -9.24974e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 8.28418e+01 1.96624e-04 DD step 31424999 load imb.: force 2.5% Step Time Lambda 31425000 628500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89043e+03 1.20105e+04 1.83685e+01 7.55931e+01 -8.90031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36890e+04 -1.50104e+04 -1.22708e+05 3.06856e+04 -9.20220e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -7.00389e+01 1.93508e-04 DD step 31429999 load imb.: force 2.0% Step Time Lambda 31430000 628600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16674e+03 1.16608e+04 1.32717e+01 5.87947e+01 -8.92027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38402e+04 -1.49863e+04 -1.23130e+05 3.06025e+04 -9.25272e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 5.66845e+01 1.89417e-04 DD step 31434999 load imb.: force 4.6% Step Time Lambda 31435000 628700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94194e+03 1.17624e+04 2.11801e+01 6.42252e+01 -8.89459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38994e+04 -1.49568e+04 -1.23012e+05 3.00978e+04 -9.29146e+04 Temperature Pressure (bar) Constr. rmsd 2.94781e+02 3.61583e+01 1.91866e-04 DD step 31439999 load imb.: force 2.3% Step Time Lambda 31440000 628800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99114e+03 1.20578e+04 1.37361e+01 3.64906e+01 -8.93042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45660e+04 -1.51410e+04 -1.23912e+05 3.06022e+04 -9.33099e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 -5.73993e+01 1.95303e-04 DD step 31444999 load imb.: force 1.8% Step Time Lambda 31445000 628900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07430e+03 1.18936e+04 2.83387e+01 5.76201e+01 -8.92358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.50382e+04 -1.23754e+05 3.06729e+04 -9.30813e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 -4.72232e+01 1.96772e-04 DD step 31449999 load imb.: force 4.7% Step Time Lambda 31450000 629000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11553e+03 1.17666e+04 1.72252e+01 4.09168e+01 -8.95122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38293e+04 -1.49642e+04 -1.23365e+05 3.02810e+04 -9.30845e+04 Temperature Pressure (bar) Constr. rmsd 2.96575e+02 5.68218e+00 1.88110e-04 DD step 31454999 load imb.: force 3.9% Step Time Lambda 31455000 629100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18113e+03 1.17703e+04 1.58630e+01 6.69015e+01 -8.96078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41544e+04 -1.49798e+04 -1.23708e+05 3.07272e+04 -9.29806e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 -1.68380e+01 2.02117e-04 DD step 31459999 load imb.: force 4.0% Step Time Lambda 31460000 629200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96465e+03 1.17427e+04 1.36188e+01 5.22643e+01 -8.93824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40218e+04 -1.50352e+04 -1.23666e+05 3.08971e+04 -9.27691e+04 Temperature Pressure (bar) Constr. rmsd 3.02609e+02 3.31809e+01 2.03956e-04 DD step 31464999 load imb.: force 1.7% Step Time Lambda 31465000 629300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04690e+03 1.18872e+04 2.27623e+01 6.01341e+01 -8.94295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38975e+04 -1.50804e+04 -1.23390e+05 3.07811e+04 -9.26093e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 -5.91892e+01 1.94006e-04 DD step 31469999 load imb.: force 3.0% Step Time Lambda 31470000 629400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04564e+03 1.18022e+04 2.07173e+01 4.69019e+01 -8.89268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40372e+04 -1.50177e+04 -1.23066e+05 3.06921e+04 -9.23741e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 -3.07988e+01 2.06898e-04 DD step 31474999 load imb.: force 1.1% Step Time Lambda 31475000 629500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01377e+03 1.19878e+04 2.24044e+01 7.99751e+01 -8.98335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42628e+04 -1.50634e+04 -1.24056e+05 3.01281e+04 -9.39276e+04 Temperature Pressure (bar) Constr. rmsd 2.95078e+02 -2.09413e+00 1.86814e-04 DD step 31479999 load imb.: force 3.0% Step Time Lambda 31480000 629600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03883e+03 1.20631e+04 1.18091e+01 6.33578e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37280e+04 -1.51397e+04 -1.23024e+05 3.11918e+04 -9.18324e+04 Temperature Pressure (bar) Constr. rmsd 3.05496e+02 4.51386e+00 2.15328e-04 DD step 31484999 load imb.: force 3.3% Step Time Lambda 31485000 629700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05847e+03 1.17379e+04 1.89945e+01 7.76929e+01 -8.89124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31616e+04 -1.48496e+04 -1.22031e+05 3.01282e+04 -9.19024e+04 Temperature Pressure (bar) Constr. rmsd 2.95078e+02 -5.68090e+00 1.87226e-04 DD step 31489999 load imb.: force 2.9% Step Time Lambda 31490000 629800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93822e+03 1.17892e+04 2.75291e+01 5.13335e+01 -8.96603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33156e+04 -1.48783e+04 -1.23048e+05 3.02829e+04 -9.27652e+04 Temperature Pressure (bar) Constr. rmsd 2.96594e+02 4.59801e+01 1.93507e-04 DD step 31494999 load imb.: force 3.1% Step Time Lambda 31495000 629900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08940e+03 1.17893e+04 2.23042e+01 6.05022e+01 -8.88362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43200e+04 -1.50817e+04 -1.23276e+05 3.05020e+04 -9.27744e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 5.60587e+01 1.90328e-04 DD step 31499999 load imb.: force 3.0% Step Time Lambda 31500000 630000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11518e+03 1.19852e+04 2.83011e+01 5.76999e+01 -8.94315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37798e+04 -1.50849e+04 -1.23110e+05 3.09916e+04 -9.21182e+04 Temperature Pressure (bar) Constr. rmsd 3.03535e+02 3.41401e+00 1.96083e-04 DD step 31504999 load imb.: force 2.6% Step Time Lambda 31505000 630100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89618e+03 1.18156e+04 2.48598e+01 6.05963e+01 -8.94592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38792e+04 -1.49674e+04 -1.23509e+05 3.04146e+04 -9.30940e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 3.84873e+01 1.93012e-04 DD step 31509999 load imb.: force 2.8% Step Time Lambda 31510000 630200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98508e+03 1.20742e+04 1.41336e+01 7.43927e+01 -8.87908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44328e+04 -1.51085e+04 -1.23184e+05 3.05013e+04 -9.26829e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 3.25791e+01 2.09747e-04 DD step 31514999 load imb.: force 3.0% Step Time Lambda 31515000 630300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86696e+03 1.17880e+04 1.21379e+01 5.91349e+01 -8.86067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45960e+04 -1.49934e+04 -1.23470e+05 3.09281e+04 -9.25418e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 -1.64544e+01 2.07565e-04 DD step 31519999 load imb.: force 4.2% Step Time Lambda 31520000 630400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99656e+03 1.19089e+04 1.70926e+01 5.51471e+01 -8.89014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41610e+04 -1.50697e+04 -1.23154e+05 3.08272e+04 -9.23272e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 2.83131e+01 1.99983e-04 DD step 31524999 load imb.: force 2.2% Step Time Lambda 31525000 630500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12393e+03 1.18657e+04 3.14310e+01 5.48175e+01 -8.87005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34685e+04 -1.49693e+04 -1.22063e+05 3.09854e+04 -9.10771e+04 Temperature Pressure (bar) Constr. rmsd 3.03474e+02 9.57334e+01 1.98725e-04 DD step 31529999 load imb.: force 2.3% Step Time Lambda 31530000 630600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08869e+03 1.19885e+04 3.03242e+01 4.18857e+01 -8.92382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.49918e+04 -1.23343e+05 3.08331e+04 -9.25097e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 -6.76751e+01 2.03405e-04 DD step 31534999 load imb.: force 4.0% Step Time Lambda 31535000 630700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96378e+03 1.19729e+04 1.23982e+01 5.79272e+01 -8.93269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40080e+04 -1.50297e+04 -1.23358e+05 3.02784e+04 -9.30791e+04 Temperature Pressure (bar) Constr. rmsd 2.96550e+02 1.01271e+02 1.94353e-04 DD step 31539999 load imb.: force 1.9% Step Time Lambda 31540000 630800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89567e+03 1.20141e+04 1.96591e+01 6.33582e+01 -8.94941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34263e+04 -1.49560e+04 -1.22884e+05 3.06533e+04 -9.22303e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 -1.25730e+01 1.89646e-04 DD step 31544999 load imb.: force 2.1% Step Time Lambda 31545000 630900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96820e+03 1.19580e+04 1.87356e+01 8.00766e+01 -8.87500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39617e+04 -1.50087e+04 -1.22695e+05 3.07616e+04 -9.19338e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 9.81152e+01 1.98944e-04 DD step 31549999 load imb.: force 4.7% Step Time Lambda 31550000 631000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09201e+03 1.18636e+04 1.89052e+01 6.19123e+01 -8.85786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42370e+04 -1.50269e+04 -1.22806e+05 3.08670e+04 -9.19392e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 1.00468e+02 2.08924e-04 Writing checkpoint, step 31550165 at Sun Mar 8 08:34:23 2015 DD step 31554999 load imb.: force 1.6% Step Time Lambda 31555000 631100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03944e+03 1.23270e+04 1.14144e+01 5.51345e+01 -8.89545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41062e+04 -1.51909e+04 -1.22819e+05 3.05141e+04 -9.23046e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 -3.63294e+01 1.88984e-04 DD step 31559999 load imb.: force 4.4% Step Time Lambda 31560000 631200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00216e+03 1.16966e+04 1.64249e+01 6.24119e+01 -8.94025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38012e+04 -1.48800e+04 -1.23306e+05 3.01562e+04 -9.31499e+04 Temperature Pressure (bar) Constr. rmsd 2.95353e+02 -2.24148e+01 1.87000e-04 DD step 31564999 load imb.: force 2.5% Step Time Lambda 31565000 631300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81913e+03 1.20466e+04 2.99008e+01 6.71621e+01 -8.92540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45599e+04 -1.50131e+04 -1.23864e+05 3.05899e+04 -9.32743e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -5.04018e+01 1.99602e-04 DD step 31569999 load imb.: force 2.1% Step Time Lambda 31570000 631400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14393e+03 1.16809e+04 1.52607e+01 7.18786e+01 -8.86267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36707e+04 -1.49621e+04 -1.22348e+05 3.06857e+04 -9.16618e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 1.53976e+01 1.96971e-04 DD step 31574999 load imb.: force 1.7% Step Time Lambda 31575000 631500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05776e+03 1.19733e+04 1.36693e+01 6.08711e+01 -8.91419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39728e+04 -1.49588e+04 -1.22968e+05 3.09270e+04 -9.20409e+04 Temperature Pressure (bar) Constr. rmsd 3.02902e+02 2.22455e+01 1.95551e-04 DD step 31579999 load imb.: force 1.1% Step Time Lambda 31580000 631600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06157e+03 1.19946e+04 2.82569e+01 4.53940e+01 -8.89694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36882e+04 -1.49949e+04 -1.22523e+05 3.00383e+04 -9.24843e+04 Temperature Pressure (bar) Constr. rmsd 2.94199e+02 -3.01544e+01 1.95418e-04 DD step 31584999 load imb.: force 3.1% Step Time Lambda 31585000 631700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12023e+03 1.21188e+04 2.26547e+01 4.81062e+01 -8.87075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44557e+04 -1.50722e+04 -1.22926e+05 3.09063e+04 -9.20194e+04 Temperature Pressure (bar) Constr. rmsd 3.02700e+02 -2.56850e+01 2.07978e-04 DD step 31589999 load imb.: force 2.1% Step Time Lambda 31590000 631800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94984e+03 1.19588e+04 2.35986e+01 4.55977e+01 -8.87605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37672e+04 -1.50340e+04 -1.22584e+05 3.11818e+04 -9.14021e+04 Temperature Pressure (bar) Constr. rmsd 3.05398e+02 1.07929e+02 2.09225e-04 DD step 31594999 load imb.: force 2.9% Step Time Lambda 31595000 631900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02487e+03 1.19066e+04 2.08455e+01 6.88627e+01 -8.89648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38681e+04 -1.49785e+04 -1.22790e+05 3.06927e+04 -9.20975e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 4.86067e+01 2.04413e-04 DD step 31599999 load imb.: force 4.3% Step Time Lambda 31600000 632000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90323e+03 1.17572e+04 1.95804e+01 4.82786e+01 -8.91118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39491e+04 -1.49505e+04 -1.23283e+05 3.06363e+04 -9.26468e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 4.99224e+01 1.97806e-04 DD step 31604999 load imb.: force 4.2% Step Time Lambda 31605000 632100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10053e+03 1.19344e+04 2.82744e+01 7.03601e+01 -8.91143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34308e+04 -1.50487e+04 -1.22460e+05 3.09962e+04 -9.14640e+04 Temperature Pressure (bar) Constr. rmsd 3.03580e+02 -5.96550e+01 1.98084e-04 DD step 31609999 load imb.: force 5.4% Step Time Lambda 31610000 632200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90874e+03 1.19182e+04 2.36981e+01 6.76505e+01 -8.94995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37109e+04 -1.50275e+04 -1.23320e+05 3.03537e+04 -9.29658e+04 Temperature Pressure (bar) Constr. rmsd 2.97287e+02 1.29490e+02 2.01367e-04 DD step 31614999 load imb.: force 1.3% Step Time Lambda 31615000 632300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10820e+03 1.20077e+04 2.02910e+01 5.18612e+01 -8.94948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43900e+04 -1.50122e+04 -1.23709e+05 3.06960e+04 -9.30129e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 1.07673e+00 2.01723e-04 DD step 31619999 load imb.: force 3.7% Step Time Lambda 31620000 632400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97008e+03 1.17689e+04 1.50955e+01 4.35766e+01 -8.83655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41298e+04 -1.49780e+04 -1.22676e+05 3.05593e+04 -9.21163e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 5.73268e+01 1.92385e-04 DD step 31624999 load imb.: force 3.7% Step Time Lambda 31625000 632500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03617e+03 1.19620e+04 2.13172e+01 7.29864e+01 -8.89938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46627e+04 -1.50286e+04 -1.23593e+05 3.07921e+04 -9.28005e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 9.78221e+01 2.05316e-04 DD step 31629999 load imb.: force 2.1% Step Time Lambda 31630000 632600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90807e+03 1.19735e+04 1.83229e+01 5.63926e+01 -8.89916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42464e+04 -1.50392e+04 -1.23321e+05 3.05394e+04 -9.27816e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 -3.40869e+01 1.91849e-04 DD step 31634999 load imb.: force 1.7% Step Time Lambda 31635000 632700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18647e+03 1.18477e+04 2.68695e+01 5.25647e+01 -8.87009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40290e+04 -1.50220e+04 -1.22638e+05 3.06399e+04 -9.19983e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -2.31228e+01 1.96534e-04 DD step 31639999 load imb.: force 1.8% Step Time Lambda 31640000 632800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11605e+03 1.17314e+04 1.37210e+01 6.97739e+01 -8.94465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40712e+04 -1.50611e+04 -1.23648e+05 3.08228e+04 -9.28249e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 6.40265e+01 2.03110e-04 DD step 31644999 load imb.: force 1.9% Step Time Lambda 31645000 632900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07177e+03 1.19559e+04 2.12179e+01 4.84120e+01 -8.86433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39782e+04 -1.50921e+04 -1.22616e+05 3.04368e+04 -9.21796e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 3.97527e+01 1.89708e-04 DD step 31649999 load imb.: force 2.2% Step Time Lambda 31650000 633000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91329e+03 1.18646e+04 1.15084e+01 5.27652e+01 -8.89675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36979e+04 -1.48831e+04 -1.22706e+05 3.08390e+04 -9.18674e+04 Temperature Pressure (bar) Constr. rmsd 3.02040e+02 -1.48149e+01 2.02801e-04 DD step 31654999 load imb.: force 1.8% Step Time Lambda 31655000 633100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93399e+03 1.18590e+04 1.29265e+01 7.55384e+01 -8.92540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37587e+04 -1.49846e+04 -1.23116e+05 3.05035e+04 -9.26124e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 -2.63817e+01 1.91587e-04 DD step 31659999 load imb.: force 1.9% Step Time Lambda 31660000 633200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01387e+03 1.22414e+04 1.37151e+01 5.76894e+01 -8.90377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37565e+04 -1.51592e+04 -1.22627e+05 3.04784e+04 -9.21484e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 -1.13784e+02 2.03242e-04 DD step 31664999 load imb.: force 4.6% Step Time Lambda 31665000 633300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11986e+03 1.17378e+04 2.61608e+01 5.09251e+01 -8.88633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38991e+04 -1.49145e+04 -1.22742e+05 3.10234e+04 -9.17188e+04 Temperature Pressure (bar) Constr. rmsd 3.03846e+02 2.74248e+01 1.93910e-04 DD step 31669999 load imb.: force 1.6% Step Time Lambda 31670000 633400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08212e+03 1.20189e+04 2.29360e+01 4.28133e+01 -8.96582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41259e+04 -1.51744e+04 -1.23792e+05 3.05443e+04 -9.32475e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 3.42087e+00 2.12158e-04 DD step 31674999 load imb.: force 4.6% Step Time Lambda 31675000 633500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98126e+03 1.17408e+04 1.14366e+01 4.76255e+01 -8.88224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36487e+04 -1.49665e+04 -1.22656e+05 3.06862e+04 -9.19702e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 1.89014e+01 2.06211e-04 DD step 31679999 load imb.: force 4.5% Step Time Lambda 31680000 633600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09356e+03 1.18670e+04 1.22887e+01 5.30507e+01 -8.93858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37049e+04 -1.49835e+04 -1.23048e+05 3.04849e+04 -9.25635e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 1.11153e+01 1.90625e-04 DD step 31684999 load imb.: force 5.0% Step Time Lambda 31685000 633700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06454e+03 1.18026e+04 2.10912e+01 6.20124e+01 -8.95959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36660e+04 -1.48698e+04 -1.23181e+05 3.06565e+04 -9.25250e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 9.55997e+01 1.88384e-04 DD step 31689999 load imb.: force 3.0% Step Time Lambda 31690000 633800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91338e+03 1.18405e+04 1.47605e+01 8.82957e+01 -8.88482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40262e+04 -1.49539e+04 -1.22971e+05 3.06641e+04 -9.23073e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 -7.72614e+01 1.94880e-04 DD step 31694999 load imb.: force 2.3% Step Time Lambda 31695000 633900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96624e+03 1.18137e+04 2.08715e+01 4.42590e+01 -8.90599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39333e+04 -1.49786e+04 -1.23127e+05 3.09886e+04 -9.21381e+04 Temperature Pressure (bar) Constr. rmsd 3.03505e+02 -9.95554e+01 2.07545e-04 DD step 31699999 load imb.: force 4.2% Step Time Lambda 31700000 634000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15860e+03 1.17884e+04 1.29990e+01 8.45411e+01 -8.89456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39554e+04 -1.49277e+04 -1.22784e+05 3.06128e+04 -9.21715e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 4.99840e+01 1.98104e-04 DD step 31704999 load imb.: force 4.7% Step Time Lambda 31705000 634100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87446e+03 1.17479e+04 2.04113e+01 5.69108e+01 -8.92999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32355e+04 -1.48561e+04 -1.22692e+05 3.06160e+04 -9.20758e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 4.16383e+01 1.93752e-04 DD step 31709999 load imb.: force 1.6% Step Time Lambda 31710000 634200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00469e+03 1.17840e+04 1.37595e+01 5.88739e+01 -8.91302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37127e+04 -1.50940e+04 -1.23076e+05 3.08365e+04 -9.22392e+04 Temperature Pressure (bar) Constr. rmsd 3.02016e+02 6.41788e+01 2.11447e-04 DD step 31714999 load imb.: force 4.6% Step Time Lambda 31715000 634300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04213e+03 1.18314e+04 1.89964e+01 6.55883e+01 -8.88452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.51818e+04 -1.23353e+05 3.04881e+04 -9.28651e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 5.50954e+01 1.93210e-04 DD step 31719999 load imb.: force 1.8% Step Time Lambda 31720000 634400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82770e+03 1.18154e+04 2.40810e+01 6.02199e+01 -8.88893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40728e+04 -1.49532e+04 -1.23188e+05 3.05915e+04 -9.25964e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 -1.23910e+00 1.98923e-04 DD step 31724999 load imb.: force 5.1% Step Time Lambda 31725000 634500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05273e+03 1.20292e+04 1.03914e+01 8.19445e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38995e+04 -1.50774e+04 -1.22907e+05 3.08539e+04 -9.20529e+04 Temperature Pressure (bar) Constr. rmsd 3.02187e+02 -3.60247e+01 1.96871e-04 DD step 31729999 load imb.: force 4.2% Step Time Lambda 31730000 634600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02642e+03 1.18699e+04 2.68647e+01 6.21852e+01 -8.89743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37929e+04 -1.48660e+04 -1.22648e+05 3.11501e+04 -9.14976e+04 Temperature Pressure (bar) Constr. rmsd 3.05087e+02 -3.25706e+01 1.92866e-04 DD step 31734999 load imb.: force 4.7% Step Time Lambda 31735000 634700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98614e+03 1.16952e+04 1.78472e+01 5.00811e+01 -8.92434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34477e+04 -1.48304e+04 -1.22772e+05 3.02104e+04 -9.25620e+04 Temperature Pressure (bar) Constr. rmsd 2.95884e+02 7.41055e+01 1.94013e-04 DD step 31739999 load imb.: force 3.7% Step Time Lambda 31740000 634800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10176e+03 1.18861e+04 9.57551e+00 6.86530e+01 -8.96426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36399e+04 -1.50358e+04 -1.23252e+05 3.07669e+04 -9.24854e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -6.17939e+01 1.93974e-04 DD step 31744999 load imb.: force 2.6% Step Time Lambda 31745000 634900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98998e+03 1.20235e+04 1.93163e+01 6.04497e+01 -8.89825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46358e+04 -1.51321e+04 -1.23657e+05 3.05042e+04 -9.31529e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 7.26570e+01 1.89782e-04 Writing checkpoint, step 31749595 at Sun Mar 8 08:49:23 2015 DD step 31749999 load imb.: force 1.6% Step Time Lambda 31750000 635000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93565e+03 1.18002e+04 1.64001e+01 7.09883e+01 -8.92501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38198e+04 -1.49734e+04 -1.23220e+05 3.11161e+04 -9.21039e+04 Temperature Pressure (bar) Constr. rmsd 3.04755e+02 2.28781e+01 1.98858e-04 DD step 31754999 load imb.: force 2.8% Step Time Lambda 31755000 635100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99158e+03 1.19539e+04 1.60718e+01 7.80604e+01 -8.88952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41284e+04 -1.50681e+04 -1.23052e+05 3.07965e+04 -9.22555e+04 Temperature Pressure (bar) Constr. rmsd 3.01625e+02 -1.76084e+01 1.94904e-04 DD step 31759999 load imb.: force 2.7% Step Time Lambda 31760000 635200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90567e+03 1.17895e+04 1.55509e+01 5.68499e+01 -8.95598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37859e+04 -1.49394e+04 -1.23518e+05 3.03628e+04 -9.31548e+04 Temperature Pressure (bar) Constr. rmsd 2.97377e+02 9.54687e+00 1.90509e-04 DD step 31764999 load imb.: force 2.7% Step Time Lambda 31765000 635300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07344e+03 1.20526e+04 1.60754e+01 6.95110e+01 -8.93672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41820e+04 -1.52048e+04 -1.23542e+05 3.06907e+04 -9.28517e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -2.15977e+01 1.94813e-04 DD step 31769999 load imb.: force 5.0% Step Time Lambda 31770000 635400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09951e+03 1.19430e+04 2.49638e+01 5.26631e+01 -8.92528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39579e+04 -1.50326e+04 -1.23123e+05 3.03771e+04 -9.27461e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 4.85812e+01 1.95943e-04 DD step 31774999 load imb.: force 2.8% Step Time Lambda 31775000 635500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86648e+03 1.18093e+04 2.56639e+01 3.40749e+01 -8.94483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32041e+04 -1.49980e+04 -1.22915e+05 3.07040e+04 -9.22110e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 5.15694e+01 1.99082e-04 DD step 31779999 load imb.: force 3.8% Step Time Lambda 31780000 635600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92060e+03 1.16998e+04 9.74209e+00 5.95493e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38736e+04 -1.48778e+04 -1.23253e+05 3.08233e+04 -9.24302e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 1.02921e+02 2.00054e-04 DD step 31784999 load imb.: force 2.6% Step Time Lambda 31785000 635700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02418e+03 1.19326e+04 1.08228e+01 6.72343e+01 -8.89029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38419e+04 -1.49872e+04 -1.22697e+05 3.06035e+04 -9.20938e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 2.99126e+01 1.93421e-04 DD step 31789999 load imb.: force 4.1% Step Time Lambda 31790000 635800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05037e+03 1.20112e+04 1.88504e+01 6.04564e+01 -8.89655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.50548e+04 -1.23138e+05 3.04189e+04 -9.27186e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 9.18486e+01 2.03569e-04 DD step 31794999 load imb.: force 3.6% Step Time Lambda 31795000 635900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39345e+03 1.20445e+04 2.40168e+01 7.26674e+01 -8.92671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38500e+04 -1.50748e+04 -1.22657e+05 3.11328e+04 -9.15245e+04 Temperature Pressure (bar) Constr. rmsd 3.04918e+02 -6.98150e+00 2.07925e-04 DD step 31799999 load imb.: force 1.9% Step Time Lambda 31800000 636000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85493e+03 1.17995e+04 1.67427e+01 5.79614e+01 -8.85642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42206e+04 -1.49788e+04 -1.23034e+05 3.03160e+04 -9.27184e+04 Temperature Pressure (bar) Constr. rmsd 2.96918e+02 3.74585e+01 2.04425e-04 DD step 31804999 load imb.: force 1.0% Step Time Lambda 31805000 636100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13406e+03 1.18175e+04 1.47394e+01 6.71774e+01 -8.92678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37929e+04 -1.49927e+04 -1.23020e+05 3.08581e+04 -9.21618e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 -2.47934e+01 1.92337e-04 DD step 31809999 load imb.: force 2.3% Step Time Lambda 31810000 636200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01893e+03 1.17796e+04 1.94401e+01 4.76377e+01 -8.96521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35601e+04 -1.49577e+04 -1.23304e+05 3.11475e+04 -9.21568e+04 Temperature Pressure (bar) Constr. rmsd 3.05062e+02 1.08223e+01 2.00895e-04 DD step 31814999 load imb.: force 2.4% Step Time Lambda 31815000 636300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04560e+03 1.15454e+04 1.07825e+01 6.44647e+01 -8.91967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34175e+04 -1.48752e+04 -1.22823e+05 3.12149e+04 -9.16082e+04 Temperature Pressure (bar) Constr. rmsd 3.05722e+02 -1.05920e+00 1.91699e-04 DD step 31819999 load imb.: force 2.2% Step Time Lambda 31820000 636400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98319e+03 1.19365e+04 2.33259e+01 9.18747e+01 -8.97920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41025e+04 -1.51536e+04 -1.24013e+05 3.07723e+04 -9.32409e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 3.98760e+01 1.88418e-04 DD step 31824999 load imb.: force 3.1% Step Time Lambda 31825000 636500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08037e+03 1.20359e+04 1.62498e+01 5.70325e+01 -8.92467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45042e+04 -1.51523e+04 -1.23714e+05 3.05944e+04 -9.31193e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 -1.23079e+01 1.96747e-04 DD step 31829999 load imb.: force 2.4% Step Time Lambda 31830000 636600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16648e+03 1.20017e+04 1.50068e+01 5.88410e+01 -8.93098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37452e+04 -1.50691e+04 -1.22882e+05 3.05085e+04 -9.23736e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 -1.04240e+02 1.88411e-04 DD step 31834999 load imb.: force 4.5% Step Time Lambda 31835000 636700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00481e+03 1.17410e+04 1.06345e+01 5.42369e+01 -8.94545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38244e+04 -1.50317e+04 -1.23500e+05 3.11434e+04 -9.23564e+04 Temperature Pressure (bar) Constr. rmsd 3.05022e+02 1.08939e+02 2.14402e-04 DD step 31839999 load imb.: force 2.1% Step Time Lambda 31840000 636800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97037e+03 1.17117e+04 1.33370e+01 5.94881e+01 -8.94633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35244e+04 -1.48730e+04 -1.23106e+05 3.06925e+04 -9.24133e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 4.45741e+01 1.98992e-04 DD step 31844999 load imb.: force 2.0% Step Time Lambda 31845000 636900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14866e+03 1.20103e+04 1.84952e+01 5.91523e+01 -8.91473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.50105e+04 -1.23650e+05 3.10337e+04 -9.26158e+04 Temperature Pressure (bar) Constr. rmsd 3.03948e+02 8.89944e+01 2.04782e-04 DD step 31849999 load imb.: force 2.1% Step Time Lambda 31850000 637000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79865e+03 1.17664e+04 3.10078e+01 3.87391e+01 -8.95386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36616e+04 -1.48349e+04 -1.23400e+05 3.05786e+04 -9.28217e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 7.48676e+01 1.99418e-04 DD step 31854999 load imb.: force 4.8% Step Time Lambda 31855000 637100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11156e+03 1.20564e+04 1.66965e+01 6.70398e+01 -8.87738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42137e+04 -1.51625e+04 -1.22898e+05 3.07841e+04 -9.21142e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -1.46910e+01 1.98398e-04 DD step 31859999 load imb.: force 2.9% Step Time Lambda 31860000 637200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04038e+03 1.17485e+04 1.72396e+01 6.81900e+01 -8.93682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35949e+04 -1.48357e+04 -1.22924e+05 3.08944e+04 -9.20300e+04 Temperature Pressure (bar) Constr. rmsd 3.02583e+02 -6.89696e+01 1.96144e-04 DD step 31864999 load imb.: force 1.3% Step Time Lambda 31865000 637300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95564e+03 1.19025e+04 1.54040e+01 6.22744e+01 -8.88888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41791e+04 -1.51208e+04 -1.23253e+05 3.12541e+04 -9.19989e+04 Temperature Pressure (bar) Constr. rmsd 3.06106e+02 -1.60260e+01 2.05873e-04 DD step 31869999 load imb.: force 1.5% Step Time Lambda 31870000 637400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17407e+03 1.17004e+04 1.28301e+01 5.14480e+01 -8.89334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37274e+04 -1.49902e+04 -1.22712e+05 3.09302e+04 -9.17820e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 5.93312e+01 2.02341e-04 DD step 31874999 load imb.: force 3.5% Step Time Lambda 31875000 637500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96173e+03 1.19193e+04 9.23478e+00 4.57103e+01 -8.86649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41319e+04 -1.50292e+04 -1.22890e+05 3.02300e+04 -9.26600e+04 Temperature Pressure (bar) Constr. rmsd 2.96076e+02 5.30417e+01 1.98832e-04 DD step 31879999 load imb.: force 4.5% Step Time Lambda 31880000 637600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06805e+03 1.15897e+04 1.41610e+01 5.36559e+01 -8.94621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37477e+04 -1.47823e+04 -1.23267e+05 3.04164e+04 -9.28501e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 -1.48544e+00 1.97875e-04 DD step 31884999 load imb.: force 2.4% Step Time Lambda 31885000 637700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93569e+03 1.19024e+04 2.08996e+01 6.15791e+01 -8.94348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34176e+04 -1.50082e+04 -1.22940e+05 3.00841e+04 -9.28560e+04 Temperature Pressure (bar) Constr. rmsd 2.94647e+02 -1.23468e+02 1.96810e-04 DD step 31889999 load imb.: force 2.2% Step Time Lambda 31890000 637800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09685e+03 1.18886e+04 1.40553e+01 7.13340e+01 -8.99756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44194e+04 -1.50228e+04 -1.24347e+05 3.03193e+04 -9.40277e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 3.35588e+01 1.93546e-04 DD step 31894999 load imb.: force 2.7% Step Time Lambda 31895000 637900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25883e+03 1.17301e+04 2.28263e+01 6.29905e+01 -8.91771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35280e+04 -1.50081e+04 -1.22638e+05 3.09165e+04 -9.17220e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 -1.28240e+02 1.98940e-04 DD step 31899999 load imb.: force 4.0% Step Time Lambda 31900000 638000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92566e+03 1.19190e+04 2.25261e+01 5.68853e+01 -8.88647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39165e+04 -1.49677e+04 -1.22825e+05 3.11577e+04 -9.16670e+04 Temperature Pressure (bar) Constr. rmsd 3.05162e+02 7.18121e+01 2.11042e-04 DD step 31904999 load imb.: force 3.5% Step Time Lambda 31905000 638100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12913e+03 1.17485e+04 1.30615e+01 5.88607e+01 -8.92013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32417e+04 -1.50324e+04 -1.22526e+05 3.05914e+04 -9.19345e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 3.48503e+01 1.99733e-04 DD step 31909999 load imb.: force 2.1% Step Time Lambda 31910000 638200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20609e+03 1.17152e+04 1.50349e+01 6.31857e+01 -8.91666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40386e+04 -1.52043e+04 -1.23410e+05 3.08168e+04 -9.25932e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 1.54763e+01 1.99462e-04 DD step 31914999 load imb.: force 2.0% Step Time Lambda 31915000 638300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25934e+03 1.18168e+04 1.84246e+01 5.71390e+01 -8.94570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41397e+04 -1.51119e+04 -1.23557e+05 3.07382e+04 -9.28188e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -6.14925e+01 1.95403e-04 DD step 31919999 load imb.: force 1.4% Step Time Lambda 31920000 638400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88086e+03 1.18883e+04 1.58625e+01 6.84360e+01 -8.97449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36367e+04 -1.49714e+04 -1.23500e+05 3.09035e+04 -9.25960e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 3.40634e+01 1.94580e-04 DD step 31924999 load imb.: force 2.7% Step Time Lambda 31925000 638500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04361e+03 1.17981e+04 1.28338e+01 3.10059e+01 -8.89999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40979e+04 -1.50130e+04 -1.23225e+05 3.11457e+04 -9.20795e+04 Temperature Pressure (bar) Constr. rmsd 3.05045e+02 1.10840e+01 2.01078e-04 DD step 31929999 load imb.: force 2.3% Step Time Lambda 31930000 638600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00979e+03 1.21621e+04 2.04610e+01 4.61145e+01 -8.94802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43810e+04 -1.49927e+04 -1.23615e+05 3.05461e+04 -9.30694e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 4.42145e+01 1.97923e-04 DD step 31934999 load imb.: force 2.2% Step Time Lambda 31935000 638700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11924e+03 1.18925e+04 1.58462e+01 4.37715e+01 -8.96443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41613e+04 -1.49503e+04 -1.23685e+05 3.00542e+04 -9.36304e+04 Temperature Pressure (bar) Constr. rmsd 2.94354e+02 -2.04204e+01 1.91910e-04 DD step 31939999 load imb.: force 4.8% Step Time Lambda 31940000 638800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12843e+03 1.20258e+04 1.33698e+01 6.27379e+01 -8.90570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48925e+04 -1.50432e+04 -1.23762e+05 3.03841e+04 -9.33783e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 1.51651e+02 1.97898e-04 DD step 31944999 load imb.: force 4.6% Step Time Lambda 31945000 638900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91655e+03 1.17278e+04 1.90077e+01 5.56783e+01 -8.93361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33823e+04 -1.48198e+04 -1.22819e+05 3.06018e+04 -9.22173e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 -1.84562e+01 2.00685e-04 Writing checkpoint, step 31949000 at Sun Mar 8 09:04:23 2015 DD step 31949999 load imb.: force 4.0% Step Time Lambda 31950000 639000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95657e+03 1.16791e+04 1.13271e+01 6.92460e+01 -8.93112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37814e+04 -1.48580e+04 -1.23234e+05 3.10137e+04 -9.22207e+04 Temperature Pressure (bar) Constr. rmsd 3.03751e+02 -1.23991e+01 1.99122e-04 DD step 31954999 load imb.: force 1.2% Step Time Lambda 31955000 639100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97387e+03 1.19075e+04 2.65522e+01 6.74806e+01 -8.89138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43354e+04 -1.49660e+04 -1.23240e+05 3.05632e+04 -9.26766e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 1.41078e+01 1.88853e-04 DD step 31959999 load imb.: force 3.0% Step Time Lambda 31960000 639200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15395e+03 1.19131e+04 1.63543e+01 6.18918e+01 -8.87547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40729e+04 -1.49694e+04 -1.22652e+05 3.03139e+04 -9.23379e+04 Temperature Pressure (bar) Constr. rmsd 2.96897e+02 -3.35276e+01 1.93526e-04 DD step 31964999 load imb.: force 2.4% Step Time Lambda 31965000 639300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85566e+03 1.19784e+04 1.98294e+01 5.56634e+01 -8.94398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39856e+04 -1.50445e+04 -1.23560e+05 3.06342e+04 -9.29261e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 1.78593e+01 1.95363e-04 DD step 31969999 load imb.: force 2.6% Step Time Lambda 31970000 639400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92277e+03 1.19855e+04 1.17340e+01 7.64034e+01 -8.92314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41980e+04 -1.50769e+04 -1.23510e+05 3.06309e+04 -9.28789e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 2.72085e+00 1.95422e-04 DD step 31974999 load imb.: force 2.8% Step Time Lambda 31975000 639500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99632e+03 1.20025e+04 2.38138e+01 7.63936e+01 -8.84626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38517e+04 -1.51522e+04 -1.22368e+05 3.09327e+04 -9.14348e+04 Temperature Pressure (bar) Constr. rmsd 3.02958e+02 8.77580e+00 1.89868e-04 DD step 31979999 load imb.: force 1.5% Step Time Lambda 31980000 639600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86545e+03 1.19181e+04 8.52599e+00 4.68713e+01 -8.94323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.49238e+04 -1.23434e+05 3.04467e+04 -9.29874e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -1.16468e+02 1.85072e-04 DD step 31984999 load imb.: force 2.5% Step Time Lambda 31985000 639700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04784e+03 1.18656e+04 2.23383e+01 5.97169e+01 -8.86580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38475e+04 -1.50130e+04 -1.22523e+05 3.09349e+04 -9.15881e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 -1.27935e+02 2.01044e-04 DD step 31989999 load imb.: force 2.3% Step Time Lambda 31990000 639800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00510e+03 1.18339e+04 2.09910e+01 6.45227e+01 -8.91014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29272e+04 -1.48817e+04 -1.21986e+05 3.05547e+04 -9.14311e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 3.22473e+01 2.06601e-04 DD step 31994999 load imb.: force 1.7% Step Time Lambda 31995000 639900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01477e+03 1.15768e+04 1.79938e+01 6.91994e+01 -8.93098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38339e+04 -1.48474e+04 -1.23312e+05 3.06604e+04 -9.26520e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 2.30390e+01 1.96118e-04 DD step 31999999 load imb.: force 1.5% Step Time Lambda 32000000 640000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93297e+03 1.19116e+04 1.97839e+01 6.88530e+01 -8.99433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31769e+04 -1.50822e+04 -1.23269e+05 3.09960e+04 -9.22733e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 -8.94503e+01 1.86717e-04 DD step 32004999 load imb.: force 3.0% Step Time Lambda 32005000 640100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86775e+03 1.16946e+04 3.19400e+01 6.32598e+01 -8.90674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38021e+04 -1.46972e+04 -1.22909e+05 3.09502e+04 -9.19590e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 9.04178e+01 2.00888e-04 DD step 32009999 load imb.: force 2.3% Step Time Lambda 32010000 640200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99540e+03 1.18054e+04 1.24799e+01 3.45040e+01 -8.90994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.50792e+04 -1.23537e+05 3.06104e+04 -9.29267e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 -5.84616e+00 1.99770e-04 DD step 32014999 load imb.: force 1.2% Step Time Lambda 32015000 640300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97268e+03 1.20087e+04 2.00084e+01 5.13862e+01 -8.93571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40449e+04 -1.50005e+04 -1.23350e+05 3.08712e+04 -9.24786e+04 Temperature Pressure (bar) Constr. rmsd 3.02356e+02 -4.82634e+01 2.00705e-04 DD step 32019999 load imb.: force 2.8% Step Time Lambda 32020000 640400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01953e+03 1.17343e+04 1.68780e+01 7.63517e+01 -8.88493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41240e+04 -1.49508e+04 -1.23077e+05 3.05586e+04 -9.25184e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 1.15858e+02 2.06291e-04 DD step 32024999 load imb.: force 4.3% Step Time Lambda 32025000 640500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13702e+03 1.17741e+04 1.36995e+01 4.38246e+01 -8.91345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37145e+04 -1.49445e+04 -1.22825e+05 3.06180e+04 -9.22068e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 -5.20120e+00 2.06288e-04 DD step 32029999 load imb.: force 2.2% Step Time Lambda 32030000 640600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97784e+03 1.18709e+04 1.54880e+01 6.66511e+01 -8.89078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43995e+04 -1.50867e+04 -1.23463e+05 3.07464e+04 -9.27167e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 -2.70444e+01 1.99575e-04 DD step 32034999 load imb.: force 2.4% Step Time Lambda 32035000 640700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94261e+03 1.18820e+04 9.02674e+00 6.40774e+01 -8.92050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36805e+04 -1.50204e+04 -1.23008e+05 3.07750e+04 -9.22332e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 1.73813e+01 2.10062e-04 DD step 32039999 load imb.: force 1.7% Step Time Lambda 32040000 640800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23177e+03 1.18377e+04 2.03327e+01 6.57736e+01 -8.93921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46409e+04 -1.50978e+04 -1.23975e+05 3.05351e+04 -9.34401e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 1.94652e+01 1.93698e-04 DD step 32044999 load imb.: force 3.2% Step Time Lambda 32045000 640900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02054e+03 1.19320e+04 2.12125e+01 3.89226e+01 -8.90126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40154e+04 -1.50931e+04 -1.23108e+05 3.07970e+04 -9.23115e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 2.82045e+01 2.05508e-04 DD step 32049999 load imb.: force 3.0% Step Time Lambda 32050000 641000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00208e+03 1.21494e+04 3.18451e+01 5.51279e+01 -8.91162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45966e+04 -1.50927e+04 -1.23567e+05 3.10129e+04 -9.25542e+04 Temperature Pressure (bar) Constr. rmsd 3.03743e+02 1.62169e+01 2.09739e-04 DD step 32054999 load imb.: force 1.6% Step Time Lambda 32055000 641100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21453e+03 1.19486e+04 2.29481e+01 5.91955e+01 -8.96533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36406e+04 -1.52110e+04 -1.23260e+05 3.04953e+04 -9.27643e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 4.05755e+01 1.95304e-04 DD step 32059999 load imb.: force 3.3% Step Time Lambda 32060000 641200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18162e+03 1.22897e+04 5.42403e+00 5.90578e+01 -8.93535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43740e+04 -1.52406e+04 -1.23432e+05 3.11015e+04 -9.23307e+04 Temperature Pressure (bar) Constr. rmsd 3.04612e+02 5.61401e+01 1.93944e-04 DD step 32064999 load imb.: force 3.7% Step Time Lambda 32065000 641300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11886e+03 1.18747e+04 1.03434e+01 6.39495e+01 -8.90229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.50394e+04 -1.23350e+05 3.07573e+04 -9.25923e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 9.77617e+01 1.96798e-04 DD step 32069999 load imb.: force 5.4% Step Time Lambda 32070000 641400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14177e+03 1.19474e+04 1.58723e+01 6.80728e+01 -8.91262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43767e+04 -1.51195e+04 -1.23449e+05 3.03770e+04 -9.30724e+04 Temperature Pressure (bar) Constr. rmsd 2.97516e+02 -3.92503e+01 1.90524e-04 DD step 32074999 load imb.: force 1.8% Step Time Lambda 32075000 641500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01632e+03 1.19899e+04 9.47243e+00 8.87530e+01 -8.96337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37073e+04 -1.50504e+04 -1.23287e+05 3.03822e+04 -9.29048e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 1.27501e+01 1.97245e-04 DD step 32079999 load imb.: force 1.8% Step Time Lambda 32080000 641600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99707e+03 1.18957e+04 1.39418e+01 5.33436e+01 -8.91733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41322e+04 -1.49562e+04 -1.23302e+05 3.06356e+04 -9.26660e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 -7.39955e+01 1.83721e-04 DD step 32084999 load imb.: force 3.3% Step Time Lambda 32085000 641700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74881e+03 1.18643e+04 1.30679e+01 5.36034e+01 -8.89764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41797e+04 -1.48636e+04 -1.23340e+05 3.06758e+04 -9.26642e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 8.67613e+01 1.95919e-04 DD step 32089999 load imb.: force 3.0% Step Time Lambda 32090000 641800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18142e+03 1.20131e+04 1.29462e+01 4.86242e+01 -8.93249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42020e+04 -1.51070e+04 -1.23378e+05 3.06326e+04 -9.27451e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -5.20781e+00 1.91340e-04 DD step 32094999 load imb.: force 1.6% Step Time Lambda 32095000 641900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20500e+03 1.17733e+04 2.00734e+01 8.36470e+01 -8.92221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36483e+04 -1.50397e+04 -1.22828e+05 3.05302e+04 -9.22979e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 3.70292e-01 1.89221e-04 DD step 32099999 load imb.: force 1.7% Step Time Lambda 32100000 642000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99287e+03 1.19527e+04 1.74293e+01 7.99072e+01 -8.94968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43805e+04 -1.49964e+04 -1.23831e+05 3.09368e+04 -9.28941e+04 Temperature Pressure (bar) Constr. rmsd 3.02998e+02 -6.95475e+00 1.88494e-04 DD step 32104999 load imb.: force 2.6% Step Time Lambda 32105000 642100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94895e+03 1.20752e+04 1.26029e+01 6.32812e+01 -8.92558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.50114e+04 -1.23052e+05 3.07201e+04 -9.23320e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 -3.45632e+01 2.04148e-04 DD step 32109999 load imb.: force 3.1% Step Time Lambda 32110000 642200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03366e+03 1.18447e+04 3.49365e+01 5.13982e+01 -8.91036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41385e+04 -1.49695e+04 -1.23247e+05 3.12189e+04 -9.20281e+04 Temperature Pressure (bar) Constr. rmsd 3.05761e+02 -1.18098e+01 1.99114e-04 DD step 32114999 load imb.: force 1.6% Step Time Lambda 32115000 642300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99055e+03 1.17157e+04 1.45089e+01 5.55646e+01 -8.94457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36465e+04 -1.48632e+04 -1.23179e+05 3.04389e+04 -9.27401e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 -4.78060e+01 1.93882e-04 DD step 32119999 load imb.: force 1.4% Step Time Lambda 32120000 642400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07298e+03 1.20166e+04 1.68842e+01 4.56505e+01 -8.92122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42093e+04 -1.50993e+04 -1.23369e+05 3.10335e+04 -9.23351e+04 Temperature Pressure (bar) Constr. rmsd 3.03945e+02 -5.70778e+01 2.09946e-04 DD step 32124999 load imb.: force 2.1% Step Time Lambda 32125000 642500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12152e+03 1.17648e+04 1.59043e+01 6.64700e+01 -8.90152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40784e+04 -1.50172e+04 -1.23142e+05 3.00707e+04 -9.30713e+04 Temperature Pressure (bar) Constr. rmsd 2.94516e+02 4.66674e+01 2.00617e-04 DD step 32129999 load imb.: force 2.6% Step Time Lambda 32130000 642600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04174e+03 1.20127e+04 3.47822e+01 4.67016e+01 -8.97904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43734e+04 -1.51171e+04 -1.24145e+05 3.05704e+04 -9.35745e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 -6.00851e+00 1.98638e-04 DD step 32134999 load imb.: force 2.9% Step Time Lambda 32135000 642700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88477e+03 1.19860e+04 1.17107e+01 7.05383e+01 -8.88522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41639e+04 -1.51506e+04 -1.23214e+05 3.06090e+04 -9.26046e+04 Temperature Pressure (bar) Constr. rmsd 2.99788e+02 1.23559e+02 2.00381e-04 DD step 32139999 load imb.: force 2.1% Step Time Lambda 32140000 642800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19152e+03 1.16902e+04 1.13862e+01 5.43814e+01 -8.93323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36013e+04 -1.49340e+04 -1.22920e+05 3.03372e+04 -9.25828e+04 Temperature Pressure (bar) Constr. rmsd 2.97126e+02 -8.48426e+01 2.01361e-04 DD step 32144999 load imb.: force 1.2% Step Time Lambda 32145000 642900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10068e+03 1.19886e+04 9.01161e+00 7.91630e+01 -8.97027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38097e+04 -1.51106e+04 -1.23445e+05 3.08542e+04 -9.25912e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 9.72726e+00 1.94321e-04 Writing checkpoint, step 32148630 at Sun Mar 8 09:19:23 2015 DD step 32149999 load imb.: force 4.0% Step Time Lambda 32150000 643000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17685e+03 1.20320e+04 1.49745e+01 4.12454e+01 -8.96505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45913e+04 -1.51634e+04 -1.24140e+05 3.05773e+04 -9.35629e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 6.15111e+00 1.94375e-04 DD step 32154999 load imb.: force 3.7% Step Time Lambda 32155000 643100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07636e+03 1.20037e+04 1.65715e+01 5.15728e+01 -8.88654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42742e+04 -1.50413e+04 -1.23033e+05 3.07060e+04 -9.23266e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 4.39522e-01 1.99388e-04 DD step 32159999 load imb.: force 4.3% Step Time Lambda 32160000 643200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06549e+03 1.20242e+04 9.73676e+00 4.52492e+01 -8.93087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41831e+04 -1.49999e+04 -1.23347e+05 3.06062e+04 -9.27408e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 4.20074e+01 2.02331e-04 DD step 32164999 load imb.: force 2.0% Step Time Lambda 32165000 643300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97388e+03 1.19953e+04 1.23320e+01 6.79466e+01 -8.91936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39649e+04 -1.50924e+04 -1.23201e+05 3.02788e+04 -9.29227e+04 Temperature Pressure (bar) Constr. rmsd 2.96554e+02 1.21462e+01 1.92867e-04 DD step 32169999 load imb.: force 2.8% Step Time Lambda 32170000 643400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02655e+03 1.19360e+04 1.49656e+01 3.89476e+01 -8.91757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40885e+04 -1.52137e+04 -1.23461e+05 3.02065e+04 -9.32549e+04 Temperature Pressure (bar) Constr. rmsd 2.95845e+02 3.59434e+01 2.01216e-04 DD step 32174999 load imb.: force 1.4% Step Time Lambda 32175000 643500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22455e+03 1.18071e+04 1.37356e+01 4.61303e+01 -8.97515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41888e+04 -1.51262e+04 -1.23975e+05 3.05204e+04 -9.34545e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 9.82180e+01 1.95108e-04 DD step 32179999 load imb.: force 3.7% Step Time Lambda 32180000 643600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14044e+03 1.20315e+04 1.03688e+01 4.27118e+01 -8.91562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39098e+04 -1.52320e+04 -1.23073e+05 3.05294e+04 -9.25435e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -7.97351e-01 1.90704e-04 DD step 32184999 load imb.: force 2.2% Step Time Lambda 32185000 643700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15174e+03 1.19175e+04 1.18874e+01 6.90322e+01 -8.95706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42299e+04 -1.51047e+04 -1.23755e+05 3.02945e+04 -9.34606e+04 Temperature Pressure (bar) Constr. rmsd 2.96708e+02 3.23984e+00 1.95541e-04 DD step 32189999 load imb.: force 2.5% Step Time Lambda 32190000 643800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01010e+03 1.18453e+04 2.07960e+01 7.88849e+01 -8.95327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37846e+04 -1.49862e+04 -1.23348e+05 3.07592e+04 -9.25892e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -4.70201e+00 1.93705e-04 DD step 32194999 load imb.: force 2.2% Step Time Lambda 32195000 643900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02041e+03 1.17858e+04 2.16192e+01 5.58241e+01 -8.94738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37740e+04 -1.49247e+04 -1.23289e+05 3.03542e+04 -9.29345e+04 Temperature Pressure (bar) Constr. rmsd 2.97293e+02 -3.98386e+01 1.81472e-04 DD step 32199999 load imb.: force 5.1% Step Time Lambda 32200000 644000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23703e+03 1.18889e+04 1.30267e+01 5.32427e+01 -8.98946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39898e+04 -1.50404e+04 -1.23733e+05 3.10842e+04 -9.26483e+04 Temperature Pressure (bar) Constr. rmsd 3.04442e+02 3.33190e+01 1.89485e-04 DD step 32204999 load imb.: force 2.1% Step Time Lambda 32205000 644100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02885e+03 1.19660e+04 1.81963e+01 6.29947e+01 -8.97871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32017e+04 -1.50326e+04 -1.22945e+05 3.04555e+04 -9.24899e+04 Temperature Pressure (bar) Constr. rmsd 2.98284e+02 -3.36371e+01 1.88747e-04 DD step 32209999 load imb.: force 3.2% Step Time Lambda 32210000 644200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09079e+03 1.18547e+04 1.18687e+01 4.73231e+01 -8.92237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32342e+04 -1.49942e+04 -1.22447e+05 3.03390e+04 -9.21083e+04 Temperature Pressure (bar) Constr. rmsd 2.97143e+02 -1.72774e+01 1.89727e-04 DD step 32214999 load imb.: force 2.2% Step Time Lambda 32215000 644300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75700e+03 1.18523e+04 1.20215e+01 7.28918e+01 -8.93900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44420e+04 -1.49681e+04 -1.24106e+05 3.05599e+04 -9.35460e+04 Temperature Pressure (bar) Constr. rmsd 2.99307e+02 3.79778e+01 1.91086e-04 DD step 32219999 load imb.: force 4.9% Step Time Lambda 32220000 644400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92010e+03 1.19410e+04 2.06745e+01 5.31397e+01 -8.92870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40202e+04 -1.48947e+04 -1.23267e+05 3.05485e+04 -9.27185e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -6.04852e+01 1.95969e-04 DD step 32224999 load imb.: force 3.9% Step Time Lambda 32225000 644500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11434e+03 1.18409e+04 2.84627e+01 4.82331e+01 -8.93596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41919e+04 -1.50483e+04 -1.23568e+05 3.07095e+04 -9.28585e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 2.43336e+01 2.06454e-04 DD step 32229999 load imb.: force 2.4% Step Time Lambda 32230000 644600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07201e+03 1.18824e+04 4.98348e+00 6.12083e+01 -8.89317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.50836e+04 -1.23426e+05 3.08125e+04 -9.26132e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -3.35208e+01 1.94768e-04 DD step 32234999 load imb.: force 2.4% Step Time Lambda 32235000 644700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06440e+03 1.18301e+04 1.74303e+01 6.42555e+01 -8.93416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35231e+04 -1.51064e+04 -1.22995e+05 3.06054e+04 -9.23895e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 -3.64458e+01 1.95917e-04 DD step 32239999 load imb.: force 2.5% Step Time Lambda 32240000 644800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10106e+03 1.19382e+04 1.36296e+01 3.94174e+01 -8.89974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36779e+04 -1.51133e+04 -1.22696e+05 3.03724e+04 -9.23240e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 6.17341e+01 1.96190e-04 DD step 32244999 load imb.: force 3.6% Step Time Lambda 32245000 644900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21281e+03 1.16793e+04 1.88847e+01 6.36097e+01 -8.93001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35134e+04 -1.50079e+04 -1.22847e+05 3.07179e+04 -9.21289e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -5.07476e+01 2.01856e-04 DD step 32249999 load imb.: force 3.8% Step Time Lambda 32250000 645000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00952e+03 1.19326e+04 1.47995e+01 4.96928e+01 -8.94138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39378e+04 -1.50708e+04 -1.23416e+05 3.07813e+04 -9.26345e+04 Temperature Pressure (bar) Constr. rmsd 3.01475e+02 -5.77995e+01 2.10576e-04 DD step 32254999 load imb.: force 3.8% Step Time Lambda 32255000 645100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09121e+03 1.17973e+04 1.48277e+01 6.91559e+01 -8.96231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41124e+04 -1.50468e+04 -1.23810e+05 3.02811e+04 -9.35287e+04 Temperature Pressure (bar) Constr. rmsd 2.96577e+02 -9.26730e+01 1.90669e-04 DD step 32259999 load imb.: force 2.4% Step Time Lambda 32260000 645200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95555e+03 1.17855e+04 1.12308e+01 5.43123e+01 -8.93295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40868e+04 -1.50016e+04 -1.23611e+05 3.07789e+04 -9.28324e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 5.29272e+01 1.87653e-04 DD step 32264999 load imb.: force 3.5% Step Time Lambda 32265000 645300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97541e+03 1.17886e+04 1.85873e+01 5.04523e+01 -8.92832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44070e+04 -1.50359e+04 -1.23893e+05 3.06162e+04 -9.32769e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 -4.71724e+01 2.06354e-04 DD step 32269999 load imb.: force 1.9% Step Time Lambda 32270000 645400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93261e+03 1.17581e+04 1.17305e+01 5.11449e+01 -8.93712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32710e+04 -1.48896e+04 -1.22778e+05 3.02368e+04 -9.25413e+04 Temperature Pressure (bar) Constr. rmsd 2.96143e+02 2.19181e+01 1.98730e-04 DD step 32274999 load imb.: force 3.2% Step Time Lambda 32275000 645500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03337e+03 1.17318e+04 1.98874e+01 6.15180e+01 -8.86569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.50459e+04 -1.23453e+05 3.09181e+04 -9.25353e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 3.17925e+01 1.91680e-04 DD step 32279999 load imb.: force 3.7% Step Time Lambda 32280000 645600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99808e+03 1.18030e+04 2.20625e+01 8.64944e+01 -8.97682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39520e+04 -1.50264e+04 -1.23837e+05 3.05062e+04 -9.33308e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 -6.39922e+01 1.97907e-04 DD step 32284999 load imb.: force 4.6% Step Time Lambda 32285000 645700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91453e+03 1.16075e+04 3.26354e+01 5.49741e+01 -8.97778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32691e+04 -1.48319e+04 -1.23269e+05 3.09652e+04 -9.23039e+04 Temperature Pressure (bar) Constr. rmsd 3.03277e+02 -3.11111e+01 2.00436e-04 DD step 32289999 load imb.: force 3.0% Step Time Lambda 32290000 645800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10023e+03 1.19070e+04 1.18778e+01 6.27128e+01 -8.98130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37032e+04 -1.49568e+04 -1.23391e+05 3.05288e+04 -9.28625e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 1.69818e+01 2.07799e-04 DD step 32294999 load imb.: force 6.1% Step Time Lambda 32295000 645900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97526e+03 1.21432e+04 2.49668e+01 4.84631e+01 -8.91505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43069e+04 -1.49653e+04 -1.23231e+05 3.06752e+04 -9.25557e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 4.06413e+01 1.98211e-04 DD step 32299999 load imb.: force 4.0% Step Time Lambda 32300000 646000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13482e+03 1.18272e+04 1.75845e+01 7.12552e+01 -8.91250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37877e+04 -1.50214e+04 -1.22883e+05 3.06001e+04 -9.22832e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -3.21777e+01 1.94924e-04 DD step 32304999 load imb.: force 1.8% Step Time Lambda 32305000 646100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99083e+03 1.19210e+04 1.83954e+01 5.69018e+01 -8.89623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39312e+04 -1.49455e+04 -1.22852e+05 3.10081e+04 -9.18438e+04 Temperature Pressure (bar) Constr. rmsd 3.03697e+02 1.66814e+02 2.06483e-04 DD step 32309999 load imb.: force 2.8% Step Time Lambda 32310000 646200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05168e+03 1.18923e+04 9.74447e+00 7.52650e+01 -8.94377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41051e+04 -1.50092e+04 -1.23523e+05 3.10267e+04 -9.24963e+04 Temperature Pressure (bar) Constr. rmsd 3.03879e+02 2.61213e+01 1.91394e-04 DD step 32314999 load imb.: force 2.8% Step Time Lambda 32315000 646300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95192e+03 1.19280e+04 9.83007e+00 6.34765e+01 -8.96371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39259e+04 -1.49305e+04 -1.23540e+05 3.04954e+04 -9.30449e+04 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 -1.69825e+01 2.00575e-04 DD step 32319999 load imb.: force 1.2% Step Time Lambda 32320000 646400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11236e+03 1.19684e+04 8.36993e+00 7.38488e+01 -8.86976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38660e+04 -1.50382e+04 -1.22439e+05 3.07425e+04 -9.16964e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 -2.30963e+00 1.94942e-04 DD step 32324999 load imb.: force 2.8% Step Time Lambda 32325000 646500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13433e+03 1.18808e+04 1.26430e+01 6.14064e+01 -8.97907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37008e+04 -1.51093e+04 -1.23512e+05 3.09053e+04 -9.26063e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 -2.13603e+01 2.05782e-04 DD step 32329999 load imb.: force 3.9% Step Time Lambda 32330000 646600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06068e+03 1.18462e+04 1.82537e+01 7.27914e+01 -8.91933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40355e+04 -1.51617e+04 -1.23393e+05 3.09451e+04 -9.24475e+04 Temperature Pressure (bar) Constr. rmsd 3.03079e+02 5.24339e+01 1.92523e-04 DD step 32334999 load imb.: force 2.8% Step Time Lambda 32335000 646700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08945e+03 1.19383e+04 1.80839e+01 5.93789e+01 -8.94306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36715e+04 -1.49668e+04 -1.22964e+05 3.07494e+04 -9.22144e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 -3.14265e+01 2.01336e-04 DD step 32339999 load imb.: force 3.6% Step Time Lambda 32340000 646800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88845e+03 1.18689e+04 1.99899e+01 8.62937e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37279e+04 -1.48889e+04 -1.22993e+05 3.08080e+04 -9.21853e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 9.13424e+01 1.98870e-04 DD step 32344999 load imb.: force 4.8% Step Time Lambda 32345000 646900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95679e+03 1.19207e+04 3.05737e+01 4.55922e+01 -8.92430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36396e+04 -1.49284e+04 -1.22857e+05 3.05637e+04 -9.22937e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 -2.64435e+01 1.96363e-04 Writing checkpoint, step 32348015 at Sun Mar 8 09:34:23 2015 DD step 32349999 load imb.: force 1.6% Step Time Lambda 32350000 647000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09468e+03 1.18622e+04 1.05593e+01 5.78646e+01 -8.89958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36057e+04 -1.49732e+04 -1.22549e+05 3.08363e+04 -9.17131e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 7.13333e+01 1.92042e-04 DD step 32354999 load imb.: force 2.6% Step Time Lambda 32355000 647100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07956e+03 1.18543e+04 9.26803e+00 3.96090e+01 -8.95093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41600e+04 -1.51549e+04 -1.23841e+05 3.03688e+04 -9.34727e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 5.47390e+01 1.94431e-04 DD step 32359999 load imb.: force 1.9% Step Time Lambda 32360000 647200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18747e+03 1.22153e+04 1.23046e+01 5.27383e+01 -8.95361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43530e+04 -1.51403e+04 -1.23561e+05 3.05623e+04 -9.29991e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 -4.02354e+01 1.87921e-04 DD step 32364999 load imb.: force 2.1% Step Time Lambda 32365000 647300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07477e+03 1.20131e+04 2.10996e+01 6.66739e+01 -8.87440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42453e+04 -1.50333e+04 -1.22847e+05 3.08746e+04 -9.19723e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 1.31620e+02 2.13441e-04 DD step 32369999 load imb.: force 3.0% Step Time Lambda 32370000 647400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11271e+03 1.19548e+04 5.78827e+00 4.95831e+01 -8.89016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41281e+04 -1.51417e+04 -1.23048e+05 3.01762e+04 -9.28723e+04 Temperature Pressure (bar) Constr. rmsd 2.95549e+02 -1.93214e+01 2.03997e-04 DD step 32374999 load imb.: force 1.6% Step Time Lambda 32375000 647500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04942e+03 1.18596e+04 3.51708e+01 6.27093e+01 -8.93309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31752e+04 -1.48343e+04 -1.22334e+05 3.08504e+04 -9.14831e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 -9.51092e+01 1.93809e-04 DD step 32379999 load imb.: force 3.0% Step Time Lambda 32380000 647600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03854e+03 1.20889e+04 1.34700e+01 8.64385e+01 -8.94462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36514e+04 -1.51350e+04 -1.23005e+05 3.09331e+04 -9.20721e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 -3.76481e+01 1.95606e-04 DD step 32384999 load imb.: force 2.0% Step Time Lambda 32385000 647700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94159e+03 1.18629e+04 1.11628e+01 3.86383e+01 -8.90629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40246e+04 -1.50657e+04 -1.23299e+05 3.06528e+04 -9.26461e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 9.17266e+01 1.92976e-04 DD step 32389999 load imb.: force 2.5% Step Time Lambda 32390000 647800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02766e+03 1.18851e+04 7.28223e+00 9.32696e+01 -8.95119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36014e+04 -1.50250e+04 -1.23125e+05 3.00870e+04 -9.30379e+04 Temperature Pressure (bar) Constr. rmsd 2.94676e+02 2.41117e+01 1.94055e-04 DD step 32394999 load imb.: force 1.7% Step Time Lambda 32395000 647900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13599e+03 1.20084e+04 1.64760e+01 7.21127e+01 -8.89708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41112e+04 -1.51410e+04 -1.22990e+05 3.09415e+04 -9.20486e+04 Temperature Pressure (bar) Constr. rmsd 3.03044e+02 -1.20921e+00 2.01213e-04 DD step 32399999 load imb.: force 5.4% Step Time Lambda 32400000 648000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08579e+03 1.16572e+04 2.27199e+01 5.23648e+01 -8.87680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36700e+04 -1.48975e+04 -1.22517e+05 3.06265e+04 -9.18910e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 3.04605e+00 1.99695e-04 DD step 32404999 load imb.: force 2.9% Step Time Lambda 32405000 648100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06169e+03 1.19781e+04 1.53445e+01 5.26944e+01 -8.95368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44856e+04 -1.51791e+04 -1.24094e+05 3.07819e+04 -9.33118e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 1.07175e+01 1.86296e-04 DD step 32409999 load imb.: force 4.7% Step Time Lambda 32410000 648200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06071e+03 1.18022e+04 2.88200e+01 4.90477e+01 -8.91835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39044e+04 -1.51476e+04 -1.23295e+05 3.02526e+04 -9.30422e+04 Temperature Pressure (bar) Constr. rmsd 2.96297e+02 2.04131e+01 1.90884e-04 DD step 32414999 load imb.: force 5.4% Step Time Lambda 32415000 648300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00230e+03 1.18761e+04 2.59789e+01 5.67592e+01 -8.92790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40808e+04 -1.50070e+04 -1.23406e+05 3.07011e+04 -9.27046e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 1.11829e+01 1.92470e-04 DD step 32419999 load imb.: force 2.9% Step Time Lambda 32420000 648400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09421e+03 1.19182e+04 1.75431e+01 4.29926e+01 -8.96672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45991e+04 -1.52393e+04 -1.24433e+05 3.04188e+04 -9.40137e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 -8.23321e+01 1.90400e-04 DD step 32424999 load imb.: force 3.5% Step Time Lambda 32425000 648500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96002e+03 1.18455e+04 1.61740e+01 4.29935e+01 -8.90356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46935e+04 -1.51102e+04 -1.23975e+05 3.00534e+04 -9.39212e+04 Temperature Pressure (bar) Constr. rmsd 2.94346e+02 -4.10181e+01 1.85692e-04 DD step 32429999 load imb.: force 5.4% Step Time Lambda 32430000 648600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28473e+03 1.19228e+04 4.02681e+01 6.25685e+01 -8.95019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37211e+04 -1.50530e+04 -1.22966e+05 3.11050e+04 -9.18607e+04 Temperature Pressure (bar) Constr. rmsd 3.04646e+02 -6.73727e+01 1.93743e-04 DD step 32434999 load imb.: force 4.1% Step Time Lambda 32435000 648700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23387e+03 1.19861e+04 1.48311e+01 5.13005e+01 -8.89608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46504e+04 -1.51488e+04 -1.23474e+05 3.07933e+04 -9.26805e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -5.22669e+00 1.89736e-04 DD step 32439999 load imb.: force 2.9% Step Time Lambda 32440000 648800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17452e+03 1.19249e+04 2.20241e+01 5.83703e+01 -8.93978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40171e+04 -1.49823e+04 -1.23217e+05 3.08690e+04 -9.23484e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 7.12349e+01 2.02507e-04 DD step 32444999 load imb.: force 2.2% Step Time Lambda 32445000 648900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92735e+03 1.19006e+04 1.58257e+01 6.26329e+01 -8.89849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42284e+04 -1.50581e+04 -1.23365e+05 3.06535e+04 -9.27115e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 1.62956e+01 1.92648e-04 DD step 32449999 load imb.: force 1.9% Step Time Lambda 32450000 649000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09773e+03 1.19728e+04 2.58184e+01 7.95860e+01 -8.89685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38832e+04 -1.49471e+04 -1.22623e+05 3.09865e+04 -9.16363e+04 Temperature Pressure (bar) Constr. rmsd 3.03485e+02 -4.17424e+01 2.02403e-04 DD step 32454999 load imb.: force 2.5% Step Time Lambda 32455000 649100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26872e+03 1.20707e+04 2.59153e+01 5.76176e+01 -8.94634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44614e+04 -1.51605e+04 -1.23662e+05 3.06621e+04 -9.30002e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 1.77734e+02 1.95654e-04 DD step 32459999 load imb.: force 4.5% Step Time Lambda 32460000 649200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10117e+03 1.18563e+04 2.46923e+01 5.15221e+01 -8.90359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42891e+04 -1.50645e+04 -1.23356e+05 3.07320e+04 -9.26239e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 7.71659e+01 2.01566e-04 DD step 32464999 load imb.: force 2.1% Step Time Lambda 32465000 649300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02033e+03 1.18165e+04 1.30979e+01 4.71102e+01 -8.95424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.49512e+04 -1.23603e+05 3.09819e+04 -9.26208e+04 Temperature Pressure (bar) Constr. rmsd 3.03440e+02 8.49172e+01 2.01464e-04 DD step 32469999 load imb.: force 2.7% Step Time Lambda 32470000 649400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13719e+03 1.20124e+04 8.46512e+00 6.98564e+01 -8.93968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40029e+04 -1.52164e+04 -1.23388e+05 2.99888e+04 -9.33994e+04 Temperature Pressure (bar) Constr. rmsd 2.93714e+02 -1.12036e+02 1.90019e-04 DD step 32474999 load imb.: force 1.5% Step Time Lambda 32475000 649500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12465e+03 1.19771e+04 1.14579e+01 7.54057e+01 -8.89147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37314e+04 -1.52285e+04 -1.22686e+05 3.07414e+04 -9.19446e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -3.80055e-02 1.99686e-04 DD step 32479999 load imb.: force 2.1% Step Time Lambda 32480000 649600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37550e+03 1.17503e+04 1.76172e+01 6.39503e+01 -8.95002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36513e+04 -1.50145e+04 -1.22959e+05 3.08083e+04 -9.21503e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 4.96682e+01 1.95501e-04 DD step 32484999 load imb.: force 5.0% Step Time Lambda 32485000 649700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04388e+03 1.20552e+04 9.96741e+00 6.16934e+01 -8.96216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43601e+04 -1.50127e+04 -1.23824e+05 3.04085e+04 -9.34152e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 8.15696e+00 2.06663e-04 DD step 32489999 load imb.: force 2.8% Step Time Lambda 32490000 649800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05916e+03 1.20326e+04 6.40462e+00 7.09869e+01 -8.90827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.51228e+04 -1.23403e+05 3.07714e+04 -9.26316e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 5.75416e+01 2.03567e-04 DD step 32494999 load imb.: force 2.3% Step Time Lambda 32495000 649900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97531e+03 1.19213e+04 1.13237e+01 5.34395e+01 -8.87172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44840e+04 -1.49744e+04 -1.23214e+05 3.09111e+04 -9.23031e+04 Temperature Pressure (bar) Constr. rmsd 3.02747e+02 -3.60322e+01 1.91581e-04 DD step 32499999 load imb.: force 2.1% Step Time Lambda 32500000 650000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13357e+03 1.17191e+04 1.42355e+01 4.67194e+01 -8.94438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34756e+04 -1.48146e+04 -1.22820e+05 3.04761e+04 -9.23443e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -9.04586e+01 2.00621e-04 DD step 32504999 load imb.: force 3.4% Step Time Lambda 32505000 650100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01475e+03 1.17640e+04 1.70689e+01 5.13815e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32841e+04 -1.48651e+04 -1.22718e+05 3.06009e+04 -9.21174e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 6.04322e+01 2.05124e-04 DD step 32509999 load imb.: force 2.9% Step Time Lambda 32510000 650200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.17503e+04 3.35663e+01 5.08557e+01 -8.94470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35432e+04 -1.49604e+04 -1.23019e+05 3.05873e+04 -9.24315e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 2.24312e+01 1.92377e-04 DD step 32514999 load imb.: force 5.1% Step Time Lambda 32515000 650300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19603e+03 1.16978e+04 3.57503e+01 8.26201e+01 -8.94165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37329e+04 -1.50638e+04 -1.23201e+05 3.06351e+04 -9.25660e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 -1.33195e+00 1.92876e-04 DD step 32519999 load imb.: force 1.7% Step Time Lambda 32520000 650400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18908e+03 1.19195e+04 2.06069e+01 5.91593e+01 -8.93937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40612e+04 -1.50191e+04 -1.23286e+05 3.07413e+04 -9.25443e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 2.44196e+00 2.10255e-04 DD step 32524999 load imb.: force 3.7% Step Time Lambda 32525000 650500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98299e+03 1.18722e+04 1.94976e+01 6.84645e+01 -8.93643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39910e+04 -1.50701e+04 -1.23482e+05 3.03484e+04 -9.31338e+04 Temperature Pressure (bar) Constr. rmsd 2.97235e+02 -1.84452e+01 1.94159e-04 DD step 32529999 load imb.: force 1.5% Step Time Lambda 32530000 650600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91305e+03 1.17807e+04 2.20257e+01 4.88735e+01 -8.88345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35566e+04 -1.47960e+04 -1.22422e+05 3.06222e+04 -9.18002e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 -3.33227e+01 2.02206e-04 DD step 32534999 load imb.: force 3.7% Step Time Lambda 32535000 650700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00506e+03 1.21144e+04 3.63479e+01 6.79107e+01 -8.85177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42940e+04 -1.50725e+04 -1.22660e+05 3.08039e+04 -9.18566e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 -7.80188e+01 1.89861e-04 DD step 32539999 load imb.: force 2.3% Step Time Lambda 32540000 650800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08254e+03 1.20419e+04 1.67794e+01 5.43550e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37834e+04 -1.51748e+04 -1.23043e+05 3.03619e+04 -9.26807e+04 Temperature Pressure (bar) Constr. rmsd 2.97368e+02 -6.82770e+01 1.98600e-04 DD step 32544999 load imb.: force 3.6% Step Time Lambda 32545000 650900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06772e+03 1.20310e+04 1.35829e+01 5.39289e+01 -8.92748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39877e+04 -1.49724e+04 -1.23069e+05 3.09731e+04 -9.20955e+04 Temperature Pressure (bar) Constr. rmsd 3.03353e+02 -5.22020e+01 1.98546e-04 Writing checkpoint, step 32547490 at Sun Mar 8 09:49:23 2015 DD step 32549999 load imb.: force 2.7% Step Time Lambda 32550000 651000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12322e+03 1.18903e+04 1.50087e+01 5.57097e+01 -8.92414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40555e+04 -1.50062e+04 -1.23219e+05 3.08142e+04 -9.24048e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 1.68838e+01 2.07221e-04 DD step 32554999 load imb.: force 3.0% Step Time Lambda 32555000 651100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16017e+03 1.17885e+04 7.26531e+00 7.45319e+01 -8.90946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37426e+04 -1.49924e+04 -1.22799e+05 3.06285e+04 -9.21707e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 7.88258e+00 1.95172e-04 DD step 32559999 load imb.: force 1.9% Step Time Lambda 32560000 651200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81523e+03 1.19612e+04 1.30527e+01 4.92464e+01 -8.90770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.49672e+04 -1.23172e+05 3.06288e+04 -9.25433e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 -1.92529e+01 1.96034e-04 DD step 32564999 load imb.: force 1.4% Step Time Lambda 32565000 651300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77846e+03 1.17821e+04 1.63465e+01 5.79461e+01 -9.00827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36405e+04 -1.49545e+04 -1.24043e+05 3.03823e+04 -9.36605e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 -3.20789e+01 1.99158e-04 DD step 32569999 load imb.: force 1.6% Step Time Lambda 32570000 651400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96652e+03 1.20243e+04 1.08780e+01 5.78832e+01 -8.90820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42887e+04 -1.51184e+04 -1.23430e+05 3.03956e+04 -9.30339e+04 Temperature Pressure (bar) Constr. rmsd 2.97698e+02 -3.51246e+01 2.05036e-04 DD step 32574999 load imb.: force 2.1% Step Time Lambda 32575000 651500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09317e+03 1.19237e+04 1.33735e+01 7.50069e+01 -8.90580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45212e+04 -1.51432e+04 -1.23617e+05 3.07804e+04 -9.28368e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 6.37664e+00 1.87350e-04 DD step 32579999 load imb.: force 2.8% Step Time Lambda 32580000 651600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97396e+03 1.18573e+04 3.45563e+01 4.98643e+01 -8.88655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38354e+04 -1.50577e+04 -1.22843e+05 3.08297e+04 -9.20133e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 2.90572e+01 1.94530e-04 DD step 32584999 load imb.: force 2.9% Step Time Lambda 32585000 651700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14007e+03 1.19840e+04 1.84256e+01 6.44527e+01 -8.93915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39739e+04 -1.49539e+04 -1.23112e+05 3.10765e+04 -9.20358e+04 Temperature Pressure (bar) Constr. rmsd 3.04366e+02 2.45178e+01 2.08292e-04 DD step 32589999 load imb.: force 3.7% Step Time Lambda 32590000 651800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11586e+03 1.20275e+04 1.35024e+01 8.41531e+01 -8.90261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40228e+04 -1.51212e+04 -1.22929e+05 3.06942e+04 -9.22349e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 -2.53943e+01 1.94192e-04 DD step 32594999 load imb.: force 3.7% Step Time Lambda 32595000 651900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12620e+03 1.20770e+04 1.75907e+01 6.17449e+01 -8.99926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39168e+04 -1.51213e+04 -1.23748e+05 3.07457e+04 -9.30024e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 4.81782e+01 2.03225e-04 DD step 32599999 load imb.: force 3.9% Step Time Lambda 32600000 652000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88153e+03 1.19008e+04 1.41301e+01 4.16952e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42323e+04 -1.49853e+04 -1.23698e+05 3.05917e+04 -9.31061e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 -5.31725e+01 1.97994e-04 DD step 32604999 load imb.: force 3.3% Step Time Lambda 32605000 652100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99386e+03 1.18496e+04 2.21382e+01 5.49629e+01 -8.96897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32167e+04 -1.49148e+04 -1.22901e+05 3.05421e+04 -9.23586e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 4.42253e+01 2.00207e-04 DD step 32609999 load imb.: force 3.1% Step Time Lambda 32610000 652200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22565e+03 1.20178e+04 1.95580e+01 7.38971e+01 -8.95834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46091e+04 -1.50075e+04 -1.23863e+05 3.04411e+04 -9.34219e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 3.02366e+01 2.05268e-04 DD step 32614999 load imb.: force 3.1% Step Time Lambda 32615000 652300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97180e+03 1.20547e+04 1.53182e+01 5.25295e+01 -8.93502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37312e+04 -1.50565e+04 -1.23043e+05 3.01840e+04 -9.28594e+04 Temperature Pressure (bar) Constr. rmsd 2.95626e+02 -1.49404e+02 1.86562e-04 DD step 32619999 load imb.: force 4.3% Step Time Lambda 32620000 652400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33118e+03 1.19318e+04 2.25620e+01 5.71048e+01 -8.90631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37342e+04 -1.51006e+04 -1.22555e+05 3.04219e+04 -9.21332e+04 Temperature Pressure (bar) Constr. rmsd 2.97956e+02 -7.29880e+01 1.91056e-04 DD step 32624999 load imb.: force 3.8% Step Time Lambda 32625000 652500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19290e+03 1.19252e+04 2.48739e+01 7.01054e+01 -8.92683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38455e+04 -1.50092e+04 -1.22910e+05 3.08267e+04 -9.20832e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 5.17805e+01 2.04339e-04 DD step 32629999 load imb.: force 3.0% Step Time Lambda 32630000 652600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97915e+03 1.18649e+04 1.81638e+01 6.60179e+01 -8.92875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38343e+04 -1.50837e+04 -1.23277e+05 3.05803e+04 -9.26969e+04 Temperature Pressure (bar) Constr. rmsd 2.99507e+02 3.95870e+01 2.02119e-04 DD step 32634999 load imb.: force 4.0% Step Time Lambda 32635000 652700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11268e+03 1.19665e+04 9.22281e+00 5.22510e+01 -8.90958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45822e+04 -1.51161e+04 -1.23654e+05 3.09678e+04 -9.26857e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 -1.36092e+01 2.05993e-04 DD step 32639999 load imb.: force 4.7% Step Time Lambda 32640000 652800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18910e+03 1.17767e+04 2.16536e+01 5.92699e+01 -8.96027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36898e+04 -1.49019e+04 -1.23148e+05 3.03419e+04 -9.28059e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 2.28198e+00 1.88692e-04 DD step 32644999 load imb.: force 3.3% Step Time Lambda 32645000 652900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00468e+03 1.18711e+04 1.19824e+01 4.66837e+01 -8.94454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32036e+04 -1.48444e+04 -1.22559e+05 3.09997e+04 -9.15593e+04 Temperature Pressure (bar) Constr. rmsd 3.03614e+02 5.71265e+01 2.03701e-04 DD step 32649999 load imb.: force 4.8% Step Time Lambda 32650000 653000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91261e+03 1.17485e+04 1.82184e+01 5.93747e+01 -8.91674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37369e+04 -1.49961e+04 -1.23162e+05 3.04509e+04 -9.27106e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 3.86277e+01 1.87365e-04 DD step 32654999 load imb.: force 3.6% Step Time Lambda 32655000 653100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20066e+03 1.18281e+04 1.46279e+01 6.49506e+01 -8.91600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37588e+04 -1.49981e+04 -1.22809e+05 3.09226e+04 -9.18859e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 1.17449e+01 1.98551e-04 DD step 32659999 load imb.: force 3.6% Step Time Lambda 32660000 653200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19297e+03 1.18200e+04 2.02136e+01 5.57649e+01 -8.92759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37183e+04 -1.50140e+04 -1.22919e+05 3.04753e+04 -9.24439e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 -3.38878e+01 2.04533e-04 DD step 32664999 load imb.: force 2.2% Step Time Lambda 32665000 653300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13796e+03 1.17931e+04 3.03200e+01 7.65530e+01 -8.85175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44094e+04 -1.50632e+04 -1.22952e+05 3.08083e+04 -9.21438e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 1.16136e+02 2.07670e-04 DD step 32669999 load imb.: force 2.2% Step Time Lambda 32670000 653400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97198e+03 1.19469e+04 1.53097e+01 4.90024e+01 -8.97930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40461e+04 -1.50610e+04 -1.23917e+05 3.05032e+04 -9.34137e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 -3.97591e+01 2.08699e-04 DD step 32674999 load imb.: force 3.3% Step Time Lambda 32675000 653500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05588e+03 1.21175e+04 1.88454e+01 5.05152e+01 -8.92619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38990e+04 -1.51720e+04 -1.23090e+05 3.03713e+04 -9.27188e+04 Temperature Pressure (bar) Constr. rmsd 2.97460e+02 -7.33787e+01 2.00239e-04 DD step 32679999 load imb.: force 3.7% Step Time Lambda 32680000 653600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94986e+03 1.19412e+04 1.49206e+01 5.75603e+01 -8.96676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40685e+04 -1.49742e+04 -1.23747e+05 3.09542e+04 -9.27925e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 4.00815e+00 2.05272e-04 DD step 32684999 load imb.: force 2.4% Step Time Lambda 32685000 653700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13299e+03 1.18937e+04 9.05585e+00 3.56175e+01 -8.99202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34411e+04 -1.49470e+04 -1.23237e+05 3.08661e+04 -9.23708e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 6.66608e+01 2.01288e-04 DD step 32689999 load imb.: force 3.3% Step Time Lambda 32690000 653800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07470e+03 1.20329e+04 2.13861e+01 4.29888e+01 -8.95853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39300e+04 -1.51099e+04 -1.23453e+05 3.06268e+04 -9.28265e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 -4.96100e+00 2.02798e-04 DD step 32694999 load imb.: force 6.9% Step Time Lambda 32695000 653900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01023e+03 1.18776e+04 1.92894e+01 5.46835e+01 -8.88537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41081e+04 -1.50787e+04 -1.23079e+05 3.06772e+04 -9.24015e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 -1.44049e+01 1.89000e-04 DD step 32699999 load imb.: force 2.1% Step Time Lambda 32700000 654000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18246e+03 1.17791e+04 1.49120e+01 6.07918e+01 -8.90626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32838e+04 -1.48632e+04 -1.22172e+05 3.03201e+04 -9.18522e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 2.96879e+01 1.95676e-04 DD step 32704999 load imb.: force 3.3% Step Time Lambda 32705000 654100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01257e+03 1.18388e+04 9.73243e+00 5.61136e+01 -8.93459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34329e+04 -1.50272e+04 -1.22889e+05 3.04095e+04 -9.24792e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 -8.55059e+01 1.93007e-04 DD step 32709999 load imb.: force 2.5% Step Time Lambda 32710000 654200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00422e+03 1.19732e+04 1.56548e+01 6.19568e+01 -8.91849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36348e+04 -1.50096e+04 -1.22774e+05 3.11840e+04 -9.15902e+04 Temperature Pressure (bar) Constr. rmsd 3.05420e+02 1.17218e+01 2.08529e-04 DD step 32714999 load imb.: force 2.9% Step Time Lambda 32715000 654300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97335e+03 1.20215e+04 1.38375e+01 5.65583e+01 -8.94468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41697e+04 -1.50625e+04 -1.23614e+05 3.07749e+04 -9.28388e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 -4.28369e+01 2.04109e-04 DD step 32719999 load imb.: force 3.7% Step Time Lambda 32720000 654400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94468e+03 1.19471e+04 1.17652e+01 6.65048e+01 -8.87663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35546e+04 -1.49473e+04 -1.22298e+05 3.05576e+04 -9.17406e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -7.82941e+01 2.07257e-04 DD step 32724999 load imb.: force 2.1% Step Time Lambda 32725000 654500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13032e+03 1.18206e+04 9.22350e+00 5.37818e+01 -8.93233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38882e+04 -1.49704e+04 -1.23168e+05 3.06037e+04 -9.25642e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 7.64561e+01 1.99588e-04 DD step 32729999 load imb.: force 4.5% Step Time Lambda 32730000 654600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18556e+03 1.18060e+04 1.92434e+01 5.58509e+01 -8.89934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42025e+04 -1.51343e+04 -1.23264e+05 3.06076e+04 -9.26559e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 4.37527e+01 1.92078e-04 DD step 32734999 load imb.: force 3.6% Step Time Lambda 32735000 654700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10700e+03 1.19590e+04 1.49756e+01 6.29492e+01 -8.89797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40323e+04 -1.51733e+04 -1.23041e+05 3.05948e+04 -9.24467e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 6.38403e+01 2.02837e-04 DD step 32739999 load imb.: force 2.7% Step Time Lambda 32740000 654800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04063e+03 1.18865e+04 2.07059e+01 6.26450e+01 -8.96516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39768e+04 -1.50492e+04 -1.23667e+05 3.07461e+04 -9.29211e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 -6.56044e+01 2.08362e-04 DD step 32744999 load imb.: force 2.8% Step Time Lambda 32745000 654900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06663e+03 1.18519e+04 2.08642e+01 6.11767e+01 -8.91589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36391e+04 -1.49955e+04 -1.22793e+05 3.08624e+04 -9.19305e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 -8.92551e+01 1.89979e-04 Writing checkpoint, step 32746805 at Sun Mar 8 10:04:23 2015 DD step 32749999 load imb.: force 2.2% Step Time Lambda 32750000 655000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19290e+03 1.18978e+04 9.27151e+00 5.28250e+01 -8.94758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40897e+04 -1.51709e+04 -1.23584e+05 2.99835e+04 -9.36001e+04 Temperature Pressure (bar) Constr. rmsd 2.93662e+02 -2.13980e+01 1.82832e-04 DD step 32754999 load imb.: force 2.2% Step Time Lambda 32755000 655100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18163e+03 1.18394e+04 2.69643e+01 4.48564e+01 -9.02748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29934e+04 -1.51032e+04 -1.23279e+05 3.08954e+04 -9.23832e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 -4.40754e+01 2.10813e-04 DD step 32759999 load imb.: force 3.3% Step Time Lambda 32760000 655200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95893e+03 1.19411e+04 1.47932e+01 5.76337e+01 -8.92728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36979e+04 -1.50772e+04 -1.23075e+05 3.05751e+04 -9.25003e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -7.62941e+00 2.00466e-04 DD step 32764999 load imb.: force 3.8% Step Time Lambda 32765000 655300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20178e+03 1.18007e+04 1.68547e+01 3.75344e+01 -8.92951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34751e+04 -1.49914e+04 -1.22705e+05 3.10716e+04 -9.16331e+04 Temperature Pressure (bar) Constr. rmsd 3.04319e+02 -5.10742e+01 2.06162e-04 DD step 32769999 load imb.: force 4.7% Step Time Lambda 32770000 655400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17003e+03 1.19660e+04 1.37289e+01 4.65870e+01 -8.87786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47646e+04 -1.50920e+04 -1.23439e+05 3.08157e+04 -9.26232e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 1.26578e+02 2.03233e-04 DD step 32774999 load imb.: force 2.8% Step Time Lambda 32775000 655500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10393e+03 1.18023e+04 1.05843e+01 6.13369e+01 -8.96808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38160e+04 -1.48846e+04 -1.23403e+05 3.06381e+04 -9.27652e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 -7.84937e+01 1.95153e-04 DD step 32779999 load imb.: force 3.3% Step Time Lambda 32780000 655600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11091e+03 1.18908e+04 1.71495e+01 4.61659e+01 -8.92817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40922e+04 -1.49915e+04 -1.23300e+05 3.06260e+04 -9.26744e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 3.99453e+01 1.94499e-04 DD step 32784999 load imb.: force 5.8% Step Time Lambda 32785000 655700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09044e+03 1.17637e+04 1.54583e+01 6.84910e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33083e+04 -1.50413e+04 -1.22661e+05 3.02187e+04 -9.24427e+04 Temperature Pressure (bar) Constr. rmsd 2.95965e+02 -2.62195e+01 1.93397e-04 DD step 32789999 load imb.: force 3.2% Step Time Lambda 32790000 655800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19534e+03 1.17680e+04 6.22441e+00 5.50971e+01 -8.92889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36895e+04 -1.49293e+04 -1.22883e+05 3.07130e+04 -9.21701e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 -2.49209e+01 1.95947e-04 DD step 32794999 load imb.: force 3.2% Step Time Lambda 32795000 655900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00232e+03 1.19318e+04 2.02393e+01 8.17670e+01 -8.89356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37782e+04 -1.50399e+04 -1.22717e+05 3.06028e+04 -9.21147e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 1.60409e+01 1.97596e-04 DD step 32799999 load imb.: force 3.4% Step Time Lambda 32800000 656000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89834e+03 1.17405e+04 2.38280e+01 7.07577e+01 -8.89529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40436e+04 -1.51126e+04 -1.23376e+05 3.07257e+04 -9.26500e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 -4.14588e+00 1.90235e-04 DD step 32804999 load imb.: force 3.8% Step Time Lambda 32805000 656100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04504e+03 1.19454e+04 2.25784e+01 6.04231e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44753e+04 -1.50626e+04 -1.23714e+05 3.06501e+04 -9.30642e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 1.03262e+02 1.95077e-04 DD step 32809999 load imb.: force 2.4% Step Time Lambda 32810000 656200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08079e+03 1.19032e+04 9.84424e+00 7.69880e+01 -8.97915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36408e+04 -1.50410e+04 -1.23402e+05 2.99908e+04 -9.34117e+04 Temperature Pressure (bar) Constr. rmsd 2.93733e+02 -5.31684e+01 2.02503e-04 DD step 32814999 load imb.: force 2.4% Step Time Lambda 32815000 656300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06226e+03 1.18684e+04 1.19934e+01 6.63310e+01 -8.95542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.50522e+04 -1.23677e+05 3.01078e+04 -9.35696e+04 Temperature Pressure (bar) Constr. rmsd 2.94879e+02 1.73823e+01 1.89605e-04 DD step 32819999 load imb.: force 1.7% Step Time Lambda 32820000 656400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15740e+03 1.17974e+04 1.32282e+01 8.40758e+01 -8.91530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36738e+04 -1.49226e+04 -1.22697e+05 3.06595e+04 -9.20378e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -3.46405e+01 2.01604e-04 DD step 32824999 load imb.: force 2.5% Step Time Lambda 32825000 656500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13581e+03 1.16909e+04 2.81446e+01 5.75141e+01 -8.95732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.24686e+04 -1.48277e+04 -1.21957e+05 3.10181e+04 -9.09390e+04 Temperature Pressure (bar) Constr. rmsd 3.03795e+02 -6.24225e+01 2.01389e-04 DD step 32829999 load imb.: force 1.4% Step Time Lambda 32830000 656600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13683e+03 1.20356e+04 1.65036e+01 5.54691e+01 -8.99023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38413e+04 -1.49885e+04 -1.23488e+05 3.04422e+04 -9.30455e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 -1.62699e+01 1.99766e-04 DD step 32834999 load imb.: force 1.6% Step Time Lambda 32835000 656700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90478e+03 1.20901e+04 2.63437e+01 4.53456e+01 -8.94509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44728e+04 -1.49339e+04 -1.23791e+05 3.08563e+04 -9.29347e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 1.66266e+01 2.04197e-04 DD step 32839999 load imb.: force 3.9% Step Time Lambda 32840000 656800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15258e+03 1.17326e+04 2.38462e+01 4.96772e+01 -8.88345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35968e+04 -1.50535e+04 -1.22526e+05 3.03135e+04 -9.22127e+04 Temperature Pressure (bar) Constr. rmsd 2.96893e+02 1.48632e+01 1.89013e-04 DD step 32844999 load imb.: force 3.3% Step Time Lambda 32845000 656900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07090e+03 1.17542e+04 1.63300e+01 8.27827e+01 -8.95581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34898e+04 -1.48457e+04 -1.22970e+05 3.06727e+04 -9.22969e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 -1.14493e+01 1.89349e-04 DD step 32849999 load imb.: force 3.8% Step Time Lambda 32850000 657000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15773e+03 1.18353e+04 1.61725e+01 4.94861e+01 -8.91037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42427e+04 -1.50410e+04 -1.23329e+05 3.05551e+04 -9.27736e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 6.63909e+01 2.05257e-04 DD step 32854999 load imb.: force 1.8% Step Time Lambda 32855000 657100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18245e+03 1.17790e+04 1.02962e+01 5.52790e+01 -8.88305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38654e+04 -1.49965e+04 -1.22665e+05 3.08499e+04 -9.18155e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 8.35712e+01 1.96577e-04 DD step 32859999 load imb.: force 4.5% Step Time Lambda 32860000 657200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28156e+03 1.20047e+04 2.33136e+01 5.16384e+01 -8.95439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41688e+04 -1.52277e+04 -1.23579e+05 3.07164e+04 -9.28628e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 1.44207e+01 2.06550e-04 DD step 32864999 load imb.: force 2.7% Step Time Lambda 32865000 657300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95780e+03 1.17436e+04 1.19069e+01 5.95908e+01 -8.92061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39864e+04 -1.49413e+04 -1.23361e+05 3.08063e+04 -9.25546e+04 Temperature Pressure (bar) Constr. rmsd 3.01721e+02 -2.33645e+01 2.03783e-04 DD step 32869999 load imb.: force 1.6% Step Time Lambda 32870000 657400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06952e+03 1.19898e+04 1.63050e+01 8.26530e+01 -8.89557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39950e+04 -1.50828e+04 -1.22875e+05 3.14444e+04 -9.14308e+04 Temperature Pressure (bar) Constr. rmsd 3.07969e+02 -6.21871e+01 1.91594e-04 DD step 32874999 load imb.: force 2.9% Step Time Lambda 32875000 657500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10655e+03 1.21234e+04 3.22397e+01 7.74088e+01 -8.90256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.50864e+04 -1.23348e+05 3.07975e+04 -9.25507e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 7.60431e+01 1.88028e-04 DD step 32879999 load imb.: force 3.5% Step Time Lambda 32880000 657600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88110e+03 1.20814e+04 2.44107e+01 6.45117e+01 -8.86966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43012e+04 -1.51621e+04 -1.23108e+05 3.01096e+04 -9.29988e+04 Temperature Pressure (bar) Constr. rmsd 2.94897e+02 -2.21832e+01 2.00652e-04 DD step 32884999 load imb.: force 2.0% Step Time Lambda 32885000 657700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05058e+03 1.19715e+04 2.93081e+01 5.01290e+01 -8.88990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48343e+04 -1.50191e+04 -1.23651e+05 3.04050e+04 -9.32460e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 4.32584e+01 2.01878e-04 DD step 32889999 load imb.: force 3.5% Step Time Lambda 32890000 657800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94984e+03 1.17420e+04 8.84847e+00 6.28976e+01 -8.90520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30763e+04 -1.48904e+04 -1.22255e+05 3.06361e+04 -9.16190e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 -2.19707e+01 1.92736e-04 DD step 32894999 load imb.: force 1.6% Step Time Lambda 32895000 657900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02734e+03 1.17794e+04 1.33888e+01 6.36251e+01 -8.90665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33701e+04 -1.48630e+04 -1.22416e+05 3.05264e+04 -9.18894e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 6.51604e+01 2.07555e-04 DD step 32899999 load imb.: force 4.2% Step Time Lambda 32900000 658000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87815e+03 1.19500e+04 1.57177e+01 6.49084e+01 -8.92195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35736e+04 -1.50054e+04 -1.22890e+05 3.08397e+04 -9.20500e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 -6.07701e+01 1.97783e-04 DD step 32904999 load imb.: force 2.0% Step Time Lambda 32905000 658100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07726e+03 1.20599e+04 1.55605e+01 4.37901e+01 -8.92369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45583e+04 -1.52577e+04 -1.23856e+05 3.04283e+04 -9.34281e+04 Temperature Pressure (bar) Constr. rmsd 2.98018e+02 -7.57317e+01 2.00790e-04 DD step 32909999 load imb.: force 1.8% Step Time Lambda 32910000 658200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03643e+03 1.19281e+04 1.00398e+01 5.20118e+01 -8.89137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36431e+04 -1.50432e+04 -1.22574e+05 3.11469e+04 -9.14266e+04 Temperature Pressure (bar) Constr. rmsd 3.05056e+02 -1.24096e+02 1.94454e-04 DD step 32914999 load imb.: force 4.1% Step Time Lambda 32915000 658300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23403e+03 1.17846e+04 1.96912e+01 8.65397e+01 -8.87890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43450e+04 -1.52664e+04 -1.23276e+05 3.08215e+04 -9.24540e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 6.20031e+01 1.87268e-04 DD step 32919999 load imb.: force 1.6% Step Time Lambda 32920000 658400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03033e+03 1.16943e+04 1.88316e+01 8.78578e+01 -8.92909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39789e+04 -1.50676e+04 -1.23506e+05 3.05986e+04 -9.29074e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 -4.25138e+01 2.08279e-04 DD step 32924999 load imb.: force 2.4% Step Time Lambda 32925000 658500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14278e+03 1.19139e+04 1.12697e+01 7.34710e+01 -8.92269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37525e+04 -1.51073e+04 -1.22945e+05 3.04273e+04 -9.25180e+04 Temperature Pressure (bar) Constr. rmsd 2.98008e+02 -7.48497e+01 1.84495e-04 DD step 32929999 load imb.: force 4.4% Step Time Lambda 32930000 658600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84559e+03 1.16830e+04 9.16035e+00 9.90895e+01 -8.88934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35837e+04 -1.49598e+04 -1.22800e+05 3.02282e+04 -9.25718e+04 Temperature Pressure (bar) Constr. rmsd 2.96058e+02 -2.46861e+01 1.95449e-04 DD step 32934999 load imb.: force 3.4% Step Time Lambda 32935000 658700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86766e+03 1.21094e+04 1.21643e+01 6.97164e+01 -8.95273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42678e+04 -1.51089e+04 -1.23845e+05 3.08653e+04 -9.29799e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 -4.83300e+01 1.94045e-04 DD step 32939999 load imb.: force 3.8% Step Time Lambda 32940000 658800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07549e+03 1.19218e+04 2.39901e+01 4.39941e+01 -8.91752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44857e+04 -1.51359e+04 -1.23732e+05 3.00222e+04 -9.37093e+04 Temperature Pressure (bar) Constr. rmsd 2.94041e+02 -1.32477e+01 2.09313e-04 DD step 32944999 load imb.: force 2.4% Step Time Lambda 32945000 658900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00379e+03 1.19396e+04 2.17454e+01 7.66490e+01 -8.95442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42242e+04 -1.50081e+04 -1.23735e+05 3.09565e+04 -9.27783e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 -1.50994e+01 1.97663e-04 Writing checkpoint, step 32946340 at Sun Mar 8 10:19:23 2015 DD step 32949999 load imb.: force 2.2% Step Time Lambda 32950000 659000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97706e+03 1.15430e+04 1.30787e+01 7.27554e+01 -8.86292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35918e+04 -1.47477e+04 -1.22363e+05 3.06072e+04 -9.17557e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 2.33998e+01 1.93670e-04 DD step 32954999 load imb.: force 5.4% Step Time Lambda 32955000 659100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98253e+03 1.19343e+04 2.85533e+01 4.79883e+01 -8.91195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39850e+04 -1.49746e+04 -1.23086e+05 3.06041e+04 -9.24816e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 -4.10370e+01 1.96462e-04 DD step 32959999 load imb.: force 2.9% Step Time Lambda 32960000 659200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89273e+03 1.19999e+04 1.38710e+01 6.14202e+01 -8.90054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40204e+04 -1.51022e+04 -1.23160e+05 3.09233e+04 -9.22368e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 1.91648e+01 2.00989e-04 DD step 32964999 load imb.: force 2.3% Step Time Lambda 32965000 659300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16484e+03 1.18403e+04 1.61494e+01 7.05911e+01 -8.89890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37156e+04 -1.51009e+04 -1.22714e+05 3.06356e+04 -9.20780e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 2.16977e+01 1.99796e-04 DD step 32969999 load imb.: force 3.5% Step Time Lambda 32970000 659400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25229e+03 1.20846e+04 8.64016e+00 8.22294e+01 -8.89638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44563e+04 -1.52404e+04 -1.23233e+05 3.05999e+04 -9.26328e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -5.12916e+01 2.05792e-04 DD step 32974999 load imb.: force 3.3% Step Time Lambda 32975000 659500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07107e+03 1.19300e+04 1.43471e+01 7.29171e+01 -8.93852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34704e+04 -1.49205e+04 -1.22688e+05 3.04554e+04 -9.22323e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 -1.08344e+02 1.97114e-04 DD step 32979999 load imb.: force 3.2% Step Time Lambda 32980000 659600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12064e+03 1.16936e+04 1.54069e+01 7.40778e+01 -8.95840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39694e+04 -1.50379e+04 -1.23688e+05 3.02099e+04 -9.34777e+04 Temperature Pressure (bar) Constr. rmsd 2.95879e+02 -7.50895e+01 1.95614e-04 DD step 32984999 load imb.: force 2.1% Step Time Lambda 32985000 659700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24104e+03 1.17557e+04 1.33153e+01 6.49349e+01 -8.91092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46757e+04 -1.50648e+04 -1.23775e+05 2.98074e+04 -9.39672e+04 Temperature Pressure (bar) Constr. rmsd 2.91937e+02 4.78721e+01 1.96738e-04 DD step 32989999 load imb.: force 2.4% Step Time Lambda 32990000 659800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15780e+03 1.19380e+04 1.58761e+01 7.13212e+01 -8.88181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39120e+04 -1.50111e+04 -1.22558e+05 2.99874e+04 -9.25708e+04 Temperature Pressure (bar) Constr. rmsd 2.93699e+02 -1.88331e+01 1.95153e-04 DD step 32994999 load imb.: force 2.1% Step Time Lambda 32995000 659900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01069e+03 1.18046e+04 2.28871e+01 5.53182e+01 -8.94433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42161e+04 -1.50681e+04 -1.23834e+05 3.05734e+04 -9.32606e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 4.74945e+00 1.90151e-04 DD step 32999999 load imb.: force 2.2% Step Time Lambda 33000000 660000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01018e+03 1.18939e+04 3.45366e+01 5.40290e+01 -8.95662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36207e+04 -1.50473e+04 -1.23242e+05 3.03922e+04 -9.28494e+04 Temperature Pressure (bar) Constr. rmsd 2.97665e+02 -3.82973e+01 2.05161e-04 DD step 33004999 load imb.: force 5.1% Step Time Lambda 33005000 660100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99716e+03 1.18668e+04 2.10724e+01 4.46573e+01 -8.98711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33288e+04 -1.50598e+04 -1.23330e+05 3.11455e+04 -9.21845e+04 Temperature Pressure (bar) Constr. rmsd 3.05042e+02 -6.12238e+01 1.94083e-04 DD step 33009999 load imb.: force 2.9% Step Time Lambda 33010000 660200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11662e+03 1.16980e+04 1.11550e+01 5.15853e+01 -8.83556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34853e+04 -1.50702e+04 -1.22034e+05 3.04724e+04 -9.15614e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 -3.21989e+00 2.05649e-04 DD step 33014999 load imb.: force 2.3% Step Time Lambda 33015000 660300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75003e+03 1.20142e+04 2.93024e+01 6.33154e+01 -8.88644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41782e+04 -1.50711e+04 -1.23257e+05 3.06343e+04 -9.26225e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 -6.29960e+01 1.95313e-04 DD step 33019999 load imb.: force 2.8% Step Time Lambda 33020000 660400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06627e+03 1.18618e+04 3.14934e+01 5.19225e+01 -8.92364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39840e+04 -1.50373e+04 -1.23246e+05 3.05414e+04 -9.27048e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 -1.80575e+01 2.04848e-04 DD step 33024999 load imb.: force 3.0% Step Time Lambda 33025000 660500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10770e+03 1.20384e+04 1.40278e+01 4.83305e+01 -8.89619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40922e+04 -1.51082e+04 -1.22954e+05 3.01650e+04 -9.27889e+04 Temperature Pressure (bar) Constr. rmsd 2.95439e+02 3.00854e+01 2.01193e-04 DD step 33029999 load imb.: force 2.2% Step Time Lambda 33030000 660600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79912e+03 1.18875e+04 2.30556e+01 4.91027e+01 -8.86516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43427e+04 -1.48141e+04 -1.23050e+05 3.04737e+04 -9.25760e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 -5.31022e+01 2.06996e-04 DD step 33034999 load imb.: force 4.2% Step Time Lambda 33035000 660700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25839e+03 1.19574e+04 1.75359e+01 5.80972e+01 -8.91461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35769e+04 -1.50136e+04 -1.22445e+05 3.14156e+04 -9.10295e+04 Temperature Pressure (bar) Constr. rmsd 3.07688e+02 -9.45183e+01 2.05287e-04 DD step 33039999 load imb.: force 3.4% Step Time Lambda 33040000 660800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89083e+03 1.18941e+04 1.70012e+01 5.77181e+01 -8.90538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36620e+04 -1.50947e+04 -1.22951e+05 3.04984e+04 -9.24525e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 -6.46001e+01 1.95947e-04 DD step 33044999 load imb.: force 3.9% Step Time Lambda 33045000 660900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05240e+03 1.19467e+04 2.52744e+01 4.82093e+01 -8.96545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41442e+04 -1.50330e+04 -1.23759e+05 3.04720e+04 -9.32871e+04 Temperature Pressure (bar) Constr. rmsd 2.98446e+02 -9.94994e+00 1.95664e-04 DD step 33049999 load imb.: force 3.8% Step Time Lambda 33050000 661000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10980e+03 1.21072e+04 1.88087e+01 4.30619e+01 -8.90571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42264e+04 -1.52434e+04 -1.23248e+05 3.03254e+04 -9.29226e+04 Temperature Pressure (bar) Constr. rmsd 2.97010e+02 7.63625e+01 1.87540e-04 DD step 33054999 load imb.: force 4.5% Step Time Lambda 33055000 661100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27098e+03 1.18694e+04 2.37571e+01 4.35070e+01 -8.89977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33537e+04 -1.49909e+04 -1.22135e+05 3.04987e+04 -9.16358e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 6.01379e+01 2.05245e-04 DD step 33059999 load imb.: force 2.7% Step Time Lambda 33060000 661200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92658e+03 1.21267e+04 1.04264e+01 5.34500e+01 -8.92301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46717e+04 -1.50692e+04 -1.23854e+05 3.13637e+04 -9.24902e+04 Temperature Pressure (bar) Constr. rmsd 3.07179e+02 9.92239e+01 2.02850e-04 DD step 33064999 load imb.: force 2.4% Step Time Lambda 33065000 661300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25348e+03 1.19258e+04 1.28281e+01 4.31699e+01 -8.94721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40105e+04 -1.50690e+04 -1.23316e+05 3.10416e+04 -9.22747e+04 Temperature Pressure (bar) Constr. rmsd 3.04025e+02 -6.71642e+01 2.03255e-04 DD step 33069999 load imb.: force 3.4% Step Time Lambda 33070000 661400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20593e+03 1.23220e+04 1.22696e+01 5.74917e+01 -8.90600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48797e+04 -1.53429e+04 -1.23685e+05 3.03763e+04 -9.33085e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 -8.73442e+00 1.93128e-04 DD step 33074999 load imb.: force 2.8% Step Time Lambda 33075000 661500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15944e+03 1.19154e+04 1.79849e+01 6.26052e+01 -8.91444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37464e+04 -1.50678e+04 -1.22803e+05 3.08752e+04 -9.19279e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 -1.42563e+02 1.92359e-04 DD step 33079999 load imb.: force 4.3% Step Time Lambda 33080000 661600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92448e+03 1.20864e+04 2.79872e+01 4.76546e+01 -8.91980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36893e+04 -1.49411e+04 -1.22742e+05 3.06509e+04 -9.20910e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 -1.43000e+02 2.16212e-04 DD step 33084999 load imb.: force 4.8% Step Time Lambda 33085000 661700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00012e+03 1.20985e+04 1.77370e+01 4.90491e+01 -8.95173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40834e+04 -1.50763e+04 -1.23512e+05 3.07487e+04 -9.27629e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 1.02905e+01 1.99633e-04 DD step 33089999 load imb.: force 5.3% Step Time Lambda 33090000 661800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00142e+03 1.18807e+04 1.88309e+01 6.43128e+01 -8.92452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37341e+04 -1.48956e+04 -1.22910e+05 3.03114e+04 -9.25983e+04 Temperature Pressure (bar) Constr. rmsd 2.96873e+02 -2.11835e+01 1.97348e-04 DD step 33094999 load imb.: force 3.6% Step Time Lambda 33095000 661900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96918e+03 1.18738e+04 1.58341e+01 4.29224e+01 -8.88827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44129e+04 -1.49713e+04 -1.23365e+05 3.06382e+04 -9.27269e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 -3.59839e+01 1.97022e-04 DD step 33099999 load imb.: force 2.8% Step Time Lambda 33100000 662000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16114e+03 1.17770e+04 1.63032e+01 5.61421e+01 -8.96793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39997e+04 -1.49959e+04 -1.23664e+05 3.03422e+04 -9.33222e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 2.02622e+02 1.98158e-04 DD step 33104999 load imb.: force 2.6% Step Time Lambda 33105000 662100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11843e+03 1.21642e+04 1.44758e+01 5.71163e+01 -8.90553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44354e+04 -1.51722e+04 -1.23309e+05 3.02659e+04 -9.30428e+04 Temperature Pressure (bar) Constr. rmsd 2.96427e+02 1.49580e+01 2.10185e-04 DD step 33109999 load imb.: force 4.3% Step Time Lambda 33110000 662200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78369e+03 1.19759e+04 1.97736e+01 6.50450e+01 -8.89476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38102e+04 -1.49535e+04 -1.22867e+05 3.11217e+04 -9.17453e+04 Temperature Pressure (bar) Constr. rmsd 3.04809e+02 8.52704e+01 2.09834e-04 DD step 33114999 load imb.: force 2.2% Step Time Lambda 33115000 662300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85973e+03 1.19017e+04 2.72375e+01 6.16997e+01 -8.95095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35469e+04 -1.49182e+04 -1.23124e+05 3.06829e+04 -9.24413e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -2.73997e+01 1.95767e-04 DD step 33119999 load imb.: force 2.5% Step Time Lambda 33120000 662400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04868e+03 1.20995e+04 8.32821e+00 4.73396e+01 -8.91056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45989e+04 -1.51019e+04 -1.23603e+05 3.05311e+04 -9.30714e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 -3.54473e+01 1.98072e-04 DD step 33124999 load imb.: force 2.6% Step Time Lambda 33125000 662500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94110e+03 1.18293e+04 1.53637e+01 7.05807e+01 -8.89709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33426e+04 -1.49509e+04 -1.22408e+05 3.10420e+04 -9.13661e+04 Temperature Pressure (bar) Constr. rmsd 3.04029e+02 1.69419e+01 1.95911e-04 DD step 33129999 load imb.: force 2.1% Step Time Lambda 33130000 662600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06688e+03 1.15905e+04 2.03467e+01 7.80571e+01 -8.93615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36733e+04 -1.48515e+04 -1.23130e+05 3.07644e+04 -9.23661e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 7.22527e+01 1.96172e-04 DD step 33134999 load imb.: force 1.6% Step Time Lambda 33135000 662700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09700e+03 1.19613e+04 2.99855e+01 5.64683e+01 -8.96872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36101e+04 -1.50477e+04 -1.23200e+05 3.08938e+04 -9.23065e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -3.16832e+01 1.96292e-04 DD step 33139999 load imb.: force 1.4% Step Time Lambda 33140000 662800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11698e+03 1.19400e+04 2.71966e+01 6.64882e+01 -8.90337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42695e+04 -1.50864e+04 -1.23239e+05 3.05347e+04 -9.27042e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 7.17916e+01 1.87721e-04 DD step 33144999 load imb.: force 3.5% Step Time Lambda 33145000 662900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06262e+03 1.17732e+04 1.03607e+01 6.24166e+01 -8.93978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36239e+04 -1.48924e+04 -1.23006e+05 3.09633e+04 -9.20422e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 4.46811e+01 1.91081e-04 Writing checkpoint, step 33145835 at Sun Mar 8 10:34:23 2015 DD step 33149999 load imb.: force 3.5% Step Time Lambda 33150000 663000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20336e+03 1.19782e+04 1.17891e+01 7.65026e+01 -8.95287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39460e+04 -1.50513e+04 -1.23256e+05 3.02981e+04 -9.29581e+04 Temperature Pressure (bar) Constr. rmsd 2.96742e+02 1.08873e+00 1.99066e-04 DD step 33154999 load imb.: force 3.5% Step Time Lambda 33155000 663100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07134e+03 1.17503e+04 2.21955e+01 5.86133e+01 -8.92818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37444e+04 -1.50988e+04 -1.23223e+05 3.07682e+04 -9.24544e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 -8.58414e+00 1.89130e-04 DD step 33159999 load imb.: force 1.6% Step Time Lambda 33160000 663200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28763e+03 1.18537e+04 1.44392e+01 5.98673e+01 -8.98187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32971e+04 -1.51821e+04 -1.23082e+05 3.04668e+04 -9.26155e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 -4.88546e+01 1.96044e-04 DD step 33164999 load imb.: force 2.3% Step Time Lambda 33165000 663300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89578e+03 1.20109e+04 6.80563e+00 8.26950e+01 -8.91543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34221e+04 -1.51007e+04 -1.22681e+05 3.04506e+04 -9.22303e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -8.82759e+01 1.97660e-04 DD step 33169999 load imb.: force 2.5% Step Time Lambda 33170000 663400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15489e+03 1.18984e+04 3.42289e+01 5.59811e+01 -8.96420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40372e+04 -1.49902e+04 -1.23526e+05 3.05055e+04 -9.30206e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 4.86540e+01 1.88337e-04 DD step 33174999 load imb.: force 4.1% Step Time Lambda 33175000 663500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20517e+03 1.19239e+04 9.23448e+00 7.10500e+01 -8.94618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39112e+04 -1.50542e+04 -1.23218e+05 3.05856e+04 -9.26322e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 -2.47625e+01 1.90479e-04 DD step 33179999 load imb.: force 4.9% Step Time Lambda 33180000 663600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09422e+03 1.19890e+04 1.62418e+01 4.56683e+01 -8.88883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42191e+04 -1.50526e+04 -1.23015e+05 3.07810e+04 -9.22339e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 -3.16446e+01 2.05803e-04 DD step 33184999 load imb.: force 5.8% Step Time Lambda 33185000 663700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99773e+03 1.18440e+04 2.87109e+01 6.11852e+01 -8.91735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36114e+04 -1.50646e+04 -1.22918e+05 3.07019e+04 -9.22160e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 -4.48840e+01 2.01855e-04 DD step 33189999 load imb.: force 3.1% Step Time Lambda 33190000 663800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26982e+03 1.18129e+04 1.52836e+01 6.04771e+01 -8.93854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35535e+04 -1.50693e+04 -1.22850e+05 3.07090e+04 -9.21408e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 -7.55680e+01 1.90966e-04 DD step 33194999 load imb.: force 4.4% Step Time Lambda 33195000 663900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26101e+03 1.19192e+04 7.19266e+00 6.06004e+01 -8.95576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.51492e+04 -1.24083e+05 3.09678e+04 -9.31153e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 -7.52354e+01 1.98578e-04 DD step 33199999 load imb.: force 2.5% Step Time Lambda 33200000 664000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06860e+03 1.18609e+04 1.59423e+01 6.24801e+01 -8.92844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41151e+04 -1.49836e+04 -1.23375e+05 2.97616e+04 -9.36135e+04 Temperature Pressure (bar) Constr. rmsd 2.91489e+02 1.48714e+02 1.89576e-04 DD step 33204999 load imb.: force 0.7% Step Time Lambda 33205000 664100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99186e+03 1.17909e+04 1.26438e+01 6.66420e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34584e+04 -1.48549e+04 -1.22798e+05 3.08840e+04 -9.19140e+04 Temperature Pressure (bar) Constr. rmsd 3.02481e+02 -7.77200e+01 1.80037e-04 DD step 33209999 load imb.: force 2.0% Step Time Lambda 33210000 664200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14773e+03 1.19114e+04 2.35648e+01 5.52202e+01 -8.90598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41687e+04 -1.51145e+04 -1.23205e+05 3.06887e+04 -9.25164e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 1.10566e+02 2.02302e-04 DD step 33214999 load imb.: force 2.1% Step Time Lambda 33215000 664300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04656e+03 1.18588e+04 1.52234e+01 6.14510e+01 -8.99068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37920e+04 -1.49735e+04 -1.23690e+05 3.08171e+04 -9.28732e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 4.45626e+01 1.94927e-04 DD step 33219999 load imb.: force 2.9% Step Time Lambda 33220000 664400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03941e+03 1.19393e+04 8.10372e+00 7.04004e+01 -8.84154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47641e+04 -1.49803e+04 -1.23103e+05 3.02427e+04 -9.28599e+04 Temperature Pressure (bar) Constr. rmsd 2.96201e+02 6.59039e+01 1.90211e-04 DD step 33224999 load imb.: force 1.5% Step Time Lambda 33225000 664500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38132e+03 1.18055e+04 1.67034e+01 5.46056e+01 -8.98256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39718e+04 -1.51398e+04 -1.23679e+05 3.09435e+04 -9.27356e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 5.12810e+01 2.02696e-04 DD step 33229999 load imb.: force 1.5% Step Time Lambda 33230000 664600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22727e+03 1.19064e+04 1.74547e+01 7.72404e+01 -8.97329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36796e+04 -1.50090e+04 -1.23193e+05 3.08520e+04 -9.23411e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 -1.24016e+01 2.00062e-04 DD step 33234999 load imb.: force 3.2% Step Time Lambda 33235000 664700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97947e+03 1.20181e+04 9.89802e+00 7.15663e+01 -8.91035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39221e+04 -1.48608e+04 -1.22807e+05 3.05915e+04 -9.22158e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 -1.22111e+01 2.04807e-04 DD step 33239999 load imb.: force 2.7% Step Time Lambda 33240000 664800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94944e+03 1.19109e+04 5.35905e+00 5.42343e+01 -8.94826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.49830e+04 -1.23800e+05 3.09913e+04 -9.28087e+04 Temperature Pressure (bar) Constr. rmsd 3.03532e+02 -1.53212e+01 2.14652e-04 DD step 33244999 load imb.: force 1.6% Step Time Lambda 33245000 664900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14810e+03 1.20591e+04 1.21601e+01 5.37393e+01 -8.95719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41633e+04 -1.51828e+04 -1.23645e+05 3.01267e+04 -9.35182e+04 Temperature Pressure (bar) Constr. rmsd 2.95065e+02 -9.75771e+01 2.08398e-04 DD step 33249999 load imb.: force 3.8% Step Time Lambda 33250000 665000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07202e+03 1.19469e+04 1.26465e+01 5.09684e+01 -8.93209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40088e+04 -1.51114e+04 -1.23359e+05 3.06332e+04 -9.27254e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 -4.93958e+01 1.93189e-04 DD step 33254999 load imb.: force 3.1% Step Time Lambda 33255000 665100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84497e+03 1.18430e+04 1.79163e+01 6.42863e+01 -8.92113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39467e+04 -1.50079e+04 -1.23396e+05 3.05367e+04 -9.28591e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 -9.36517e+01 2.00589e-04 DD step 33259999 load imb.: force 2.1% Step Time Lambda 33260000 665200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99046e+03 1.18556e+04 9.51876e+00 6.46726e+01 -8.89683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40885e+04 -1.50287e+04 -1.23165e+05 3.05157e+04 -9.26496e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 2.54376e+01 1.93828e-04 DD step 33264999 load imb.: force 1.8% Step Time Lambda 33265000 665300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91175e+03 1.18415e+04 1.94255e+01 5.41223e+01 -8.92652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40892e+04 -1.50789e+04 -1.23606e+05 3.04529e+04 -9.31536e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 4.36091e+00 1.99105e-04 DD step 33269999 load imb.: force 1.1% Step Time Lambda 33270000 665400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16655e+03 1.19333e+04 1.48919e+01 4.95477e+01 -8.92462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41359e+04 -1.50333e+04 -1.23251e+05 3.06180e+04 -9.26332e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 6.72960e+01 1.94881e-04 DD step 33274999 load imb.: force 1.7% Step Time Lambda 33275000 665500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93873e+03 1.18628e+04 1.23184e+01 7.41092e+01 -8.97702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37964e+04 -1.48322e+04 -1.23511e+05 3.06419e+04 -9.28690e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 6.55845e+01 1.96942e-04 DD step 33279999 load imb.: force 1.7% Step Time Lambda 33280000 665600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99152e+03 1.19917e+04 1.96677e+01 4.47514e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.50210e+04 -1.23414e+05 3.08038e+04 -9.26097e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 4.62873e+01 1.82714e-04 DD step 33284999 load imb.: force 3.5% Step Time Lambda 33285000 665700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06831e+03 1.17663e+04 2.05629e+01 6.23322e+01 -8.93952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38116e+04 -1.50144e+04 -1.23304e+05 3.10215e+04 -9.22822e+04 Temperature Pressure (bar) Constr. rmsd 3.03828e+02 2.23710e+01 1.95684e-04 DD step 33289999 load imb.: force 2.5% Step Time Lambda 33290000 665800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01222e+03 1.19872e+04 1.39113e+01 5.51560e+01 -8.94302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40390e+04 -1.50750e+04 -1.23476e+05 3.03751e+04 -9.31006e+04 Temperature Pressure (bar) Constr. rmsd 2.97497e+02 3.91929e+00 1.93829e-04 DD step 33294999 load imb.: force 1.9% Step Time Lambda 33295000 665900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17776e+03 1.17844e+04 1.81195e+01 5.93887e+01 -8.88593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39263e+04 -1.49348e+04 -1.22681e+05 3.06299e+04 -9.20509e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 -5.78660e+01 1.88534e-04 DD step 33299999 load imb.: force 2.7% Step Time Lambda 33300000 666000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02679e+03 1.18564e+04 9.66822e+00 4.95572e+01 -8.92025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42365e+04 -1.49762e+04 -1.23473e+05 3.03422e+04 -9.31306e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 -4.44496e+00 2.00786e-04 DD step 33304999 load imb.: force 2.0% Step Time Lambda 33305000 666100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21790e+03 1.19659e+04 1.07519e+01 6.66619e+01 -8.94510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35720e+04 -1.52258e+04 -1.22988e+05 3.03766e+04 -9.26109e+04 Temperature Pressure (bar) Constr. rmsd 2.97512e+02 1.41267e+01 1.95375e-04 DD step 33309999 load imb.: force 2.0% Step Time Lambda 33310000 666200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88483e+03 1.19332e+04 1.76823e+01 6.84673e+01 -8.91776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40574e+04 -1.49675e+04 -1.23298e+05 3.04518e+04 -9.28465e+04 Temperature Pressure (bar) Constr. rmsd 2.98248e+02 5.92695e+00 1.88435e-04 DD step 33314999 load imb.: force 3.1% Step Time Lambda 33315000 666300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83403e+03 1.19814e+04 1.76087e+01 5.01454e+01 -8.91260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42989e+04 -1.50698e+04 -1.23612e+05 3.02443e+04 -9.33672e+04 Temperature Pressure (bar) Constr. rmsd 2.96216e+02 2.40809e+01 1.95058e-04 DD step 33319999 load imb.: force 2.9% Step Time Lambda 33320000 666400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13179e+03 1.18926e+04 2.69703e+01 6.01341e+01 -8.93289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38023e+04 -1.50374e+04 -1.23057e+05 3.06244e+04 -9.24327e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 -2.80042e-01 2.05936e-04 DD step 33324999 load imb.: force 1.9% Step Time Lambda 33325000 666500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26072e+03 1.19323e+04 1.50233e+01 6.11229e+01 -8.97611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46086e+04 -1.51841e+04 -1.24285e+05 3.06805e+04 -9.36042e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 8.34627e+00 1.96586e-04 DD step 33329999 load imb.: force 2.1% Step Time Lambda 33330000 666600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92867e+03 1.18498e+04 1.36323e+01 7.40597e+01 -8.91349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38900e+04 -1.48837e+04 -1.23042e+05 3.11100e+04 -9.19324e+04 Temperature Pressure (bar) Constr. rmsd 3.04694e+02 -7.26591e+01 2.05607e-04 DD step 33334999 load imb.: force 3.1% Step Time Lambda 33335000 666700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01474e+03 1.18088e+04 1.66822e+01 5.31411e+01 -8.93549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38092e+04 -1.50232e+04 -1.23294e+05 3.07420e+04 -9.25520e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 3.01776e+01 2.02991e-04 DD step 33339999 load imb.: force 2.2% Step Time Lambda 33340000 666800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86632e+03 1.19243e+04 9.33100e+00 5.01629e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33013e+04 -1.49070e+04 -1.22716e+05 3.06246e+04 -9.20912e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -3.59991e+00 2.12836e-04 DD step 33344999 load imb.: force 2.4% Step Time Lambda 33345000 666900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.18311e+04 2.18554e+01 4.39510e+01 -8.96596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38309e+04 -1.49517e+04 -1.23488e+05 3.05404e+04 -9.29474e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 1.02278e+02 1.94309e-04 Writing checkpoint, step 33345390 at Sun Mar 8 10:49:23 2015 DD step 33349999 load imb.: force 1.7% Step Time Lambda 33350000 667000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14025e+03 1.18883e+04 1.18757e+01 5.39543e+01 -8.94500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42037e+04 -1.50240e+04 -1.23583e+05 3.03029e+04 -9.32805e+04 Temperature Pressure (bar) Constr. rmsd 2.96790e+02 -4.34250e+01 1.93200e-04 DD step 33354999 load imb.: force 1.8% Step Time Lambda 33355000 667100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94265e+03 1.17949e+04 1.03238e+01 4.96681e+01 -8.91628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37283e+04 -1.50013e+04 -1.23095e+05 3.05800e+04 -9.25149e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 7.29919e+01 1.91553e-04 DD step 33359999 load imb.: force 3.7% Step Time Lambda 33360000 667200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01570e+03 1.18559e+04 1.83009e+01 6.30150e+01 -8.95009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41603e+04 -1.50186e+04 -1.23727e+05 3.08850e+04 -9.28418e+04 Temperature Pressure (bar) Constr. rmsd 3.02492e+02 8.04681e+01 2.09647e-04 DD step 33364999 load imb.: force 3.1% Step Time Lambda 33365000 667300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12650e+03 1.18463e+04 1.39290e+01 7.42549e+01 -8.94096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41451e+04 -1.50364e+04 -1.23530e+05 3.08539e+04 -9.26762e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 6.53677e+01 2.05092e-04 DD step 33369999 load imb.: force 5.4% Step Time Lambda 33370000 667400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07497e+03 1.19860e+04 2.96283e+01 5.14956e+01 -8.90987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47411e+04 -1.52179e+04 -1.23916e+05 3.04094e+04 -9.35062e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 4.83334e+01 1.82439e-04 DD step 33374999 load imb.: force 2.4% Step Time Lambda 33375000 667500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94362e+03 1.18173e+04 3.53070e+01 6.60472e+01 -8.94942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.50373e+04 -1.23694e+05 3.08858e+04 -9.28085e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 -1.38402e+01 2.04651e-04 DD step 33379999 load imb.: force 3.0% Step Time Lambda 33380000 667600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03791e+03 1.19252e+04 2.70738e+01 4.50127e+01 -8.95001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43098e+04 -1.50043e+04 -1.23779e+05 3.04209e+04 -9.33581e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 6.06464e+00 1.91962e-04 DD step 33384999 load imb.: force 3.4% Step Time Lambda 33385000 667700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02247e+03 1.17868e+04 1.27706e+01 5.25501e+01 -8.90824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39311e+04 -1.49394e+04 -1.23078e+05 3.08650e+04 -9.22132e+04 Temperature Pressure (bar) Constr. rmsd 3.02295e+02 -5.16657e+01 1.95559e-04 DD step 33389999 load imb.: force 3.5% Step Time Lambda 33390000 667800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91993e+03 1.17833e+04 1.04293e+01 7.02882e+01 -8.92753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36998e+04 -1.46476e+04 -1.22839e+05 3.11256e+04 -9.17131e+04 Temperature Pressure (bar) Constr. rmsd 3.04848e+02 5.91710e+01 2.04158e-04 DD step 33394999 load imb.: force 5.0% Step Time Lambda 33395000 667900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00336e+03 1.18898e+04 1.06879e+01 8.78789e+01 -8.95255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43663e+04 -1.49468e+04 -1.23847e+05 3.05569e+04 -9.32899e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 6.26020e+01 2.00330e-04 DD step 33399999 load imb.: force 1.3% Step Time Lambda 33400000 668000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98076e+03 1.18128e+04 9.90590e+00 5.92911e+01 -8.98064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38687e+04 -1.49624e+04 -1.23775e+05 3.09057e+04 -9.28691e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 1.76694e+01 1.96463e-04 DD step 33404999 load imb.: force 1.7% Step Time Lambda 33405000 668100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06455e+03 1.18513e+04 1.40220e+01 5.05813e+01 -8.96847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39215e+04 -1.50516e+04 -1.23677e+05 3.07518e+04 -9.29255e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 -2.96403e+01 1.97153e-04 DD step 33409999 load imb.: force 4.2% Step Time Lambda 33410000 668200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03969e+03 1.19063e+04 1.20036e+01 5.91308e+01 -8.97276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38561e+04 -1.49487e+04 -1.23515e+05 3.12692e+04 -9.22460e+04 Temperature Pressure (bar) Constr. rmsd 3.06254e+02 4.10630e+01 1.98483e-04 DD step 33414999 load imb.: force 3.4% Step Time Lambda 33415000 668300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15085e+03 1.21295e+04 2.12681e+01 4.60368e+01 -8.91937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42145e+04 -1.51108e+04 -1.23171e+05 3.08532e+04 -9.23181e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 1.05961e+01 2.11066e-04 DD step 33419999 load imb.: force 2.7% Step Time Lambda 33420000 668400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24573e+03 1.18898e+04 1.94169e+01 4.70318e+01 -8.90372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41935e+04 -1.51823e+04 -1.23211e+05 3.05961e+04 -9.26149e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -7.34261e+01 2.06639e-04 DD step 33424999 load imb.: force 3.7% Step Time Lambda 33425000 668500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15715e+03 1.19831e+04 1.94642e+01 6.33894e+01 -8.87572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46120e+04 -1.51201e+04 -1.23266e+05 3.11869e+04 -9.20793e+04 Temperature Pressure (bar) Constr. rmsd 3.05448e+02 -5.53311e+01 1.98556e-04 DD step 33429999 load imb.: force 3.4% Step Time Lambda 33430000 668600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99490e+03 1.19183e+04 1.32762e+01 5.22761e+01 -8.93137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.50112e+04 -1.24145e+05 3.07714e+04 -9.33737e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 1.40434e+02 1.91471e-04 DD step 33434999 load imb.: force 1.5% Step Time Lambda 33435000 668700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92415e+03 1.18368e+04 2.80957e+01 6.29312e+01 -8.92347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36879e+04 -1.49772e+04 -1.23048e+05 3.08399e+04 -9.22078e+04 Temperature Pressure (bar) Constr. rmsd 3.02049e+02 1.55623e+01 1.91058e-04 DD step 33439999 load imb.: force 2.1% Step Time Lambda 33440000 668800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93409e+03 1.19587e+04 9.33376e+00 5.74118e+01 -8.83983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.49147e+04 -1.22546e+05 3.07108e+04 -9.18351e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 1.21340e+02 1.90345e-04 DD step 33444999 load imb.: force 2.1% Step Time Lambda 33445000 668900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13583e+03 1.18736e+04 2.98281e+01 6.06379e+01 -8.94002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46173e+04 -1.51006e+04 -1.24018e+05 3.11034e+04 -9.29148e+04 Temperature Pressure (bar) Constr. rmsd 3.04630e+02 -7.13245e+01 1.92712e-04 DD step 33449999 load imb.: force 2.7% Step Time Lambda 33450000 669000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00361e+03 1.17995e+04 1.55844e+01 7.44661e+01 -8.95203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44595e+04 -1.50968e+04 -1.24184e+05 3.04977e+04 -9.36858e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 4.75600e+01 1.96729e-04 DD step 33454999 load imb.: force 3.9% Step Time Lambda 33455000 669100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95656e+03 1.18874e+04 1.88463e+01 7.02156e+01 -8.94995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40141e+04 -1.50225e+04 -1.23603e+05 3.07430e+04 -9.28601e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 -1.20510e+01 1.97906e-04 DD step 33459999 load imb.: force 1.2% Step Time Lambda 33460000 669200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24433e+03 1.18637e+04 8.73035e+00 7.21943e+01 -8.93617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38940e+04 -1.49730e+04 -1.23040e+05 3.01084e+04 -9.29314e+04 Temperature Pressure (bar) Constr. rmsd 2.94885e+02 -9.57218e+00 1.97045e-04 DD step 33464999 load imb.: force 1.0% Step Time Lambda 33465000 669300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08071e+03 1.20827e+04 1.69052e+01 8.21720e+01 -8.95290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41356e+04 -1.51019e+04 -1.23504e+05 3.02666e+04 -9.32374e+04 Temperature Pressure (bar) Constr. rmsd 2.96434e+02 5.64118e+01 2.05876e-04 DD step 33469999 load imb.: force 3.2% Step Time Lambda 33470000 669400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90223e+03 1.19297e+04 1.02486e+01 7.35017e+01 -8.90280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37032e+04 -1.50234e+04 -1.22839e+05 3.07622e+04 -9.20768e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -9.79217e+01 1.91399e-04 DD step 33474999 load imb.: force 4.7% Step Time Lambda 33475000 669500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06399e+03 1.15519e+04 1.04836e+01 7.32211e+01 -8.97427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29961e+04 -1.47397e+04 -1.22779e+05 3.01295e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 2.95091e+02 -6.56390e+01 1.95303e-04 DD step 33479999 load imb.: force 1.4% Step Time Lambda 33480000 669600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04771e+03 1.18353e+04 1.45004e+01 6.06382e+01 -8.95910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40218e+04 -1.51436e+04 -1.23798e+05 3.11031e+04 -9.26952e+04 Temperature Pressure (bar) Constr. rmsd 3.04627e+02 -7.66057e+01 2.02069e-04 DD step 33484999 load imb.: force 2.9% Step Time Lambda 33485000 669700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98337e+03 1.21422e+04 1.60214e+01 4.44629e+01 -8.95731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45333e+04 -1.52341e+04 -1.24154e+05 3.08162e+04 -9.33383e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 -5.55254e+01 2.01722e-04 DD step 33489999 load imb.: force 3.6% Step Time Lambda 33490000 669800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01878e+03 1.18503e+04 1.07222e+01 6.33359e+01 -8.96205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40476e+04 -1.49517e+04 -1.23677e+05 3.07378e+04 -9.29388e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 -5.96830e-01 1.91882e-04 DD step 33494999 load imb.: force 2.6% Step Time Lambda 33495000 669900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09272e+03 1.18429e+04 2.59535e+01 4.65219e+01 -9.04206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34193e+04 -1.50119e+04 -1.23844e+05 3.08256e+04 -9.30181e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 4.83624e+01 2.16302e-04 DD step 33499999 load imb.: force 2.0% Step Time Lambda 33500000 670000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13700e+03 1.18674e+04 2.14184e+01 7.57236e+01 -8.99725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41082e+04 -1.50192e+04 -1.23998e+05 3.04890e+04 -9.35093e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -5.80673e+01 1.95321e-04 DD step 33504999 load imb.: force 2.7% Step Time Lambda 33505000 670100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09100e+03 1.17798e+04 2.03311e+01 6.21623e+01 -9.00447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36576e+04 -1.51012e+04 -1.23850e+05 3.06762e+04 -9.31739e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 -1.18801e+02 1.88461e-04 DD step 33509999 load imb.: force 2.4% Step Time Lambda 33510000 670200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13514e+03 1.17402e+04 1.83111e+01 5.72180e+01 -8.95964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38643e+04 -1.50968e+04 -1.23607e+05 3.08194e+04 -9.27872e+04 Temperature Pressure (bar) Constr. rmsd 3.01849e+02 9.38206e+00 2.00974e-04 DD step 33514999 load imb.: force 3.9% Step Time Lambda 33515000 670300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15917e+03 1.18133e+04 1.53337e+01 4.85607e+01 -8.88120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36649e+04 -1.49962e+04 -1.22437e+05 3.09724e+04 -9.14644e+04 Temperature Pressure (bar) Constr. rmsd 3.03347e+02 -3.61769e+01 1.90891e-04 DD step 33519999 load imb.: force 1.4% Step Time Lambda 33520000 670400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20441e+03 1.17373e+04 2.89800e+01 6.35576e+01 -8.92132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36015e+04 -1.49536e+04 -1.22734e+05 3.04552e+04 -9.22789e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 4.75149e+01 2.03045e-04 DD step 33524999 load imb.: force 3.3% Step Time Lambda 33525000 670500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08411e+03 1.19341e+04 1.14808e+01 5.95290e+01 -8.90098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38339e+04 -1.50392e+04 -1.22794e+05 3.06683e+04 -9.21253e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 -2.19890e+01 2.00896e-04 DD step 33529999 load imb.: force 1.4% Step Time Lambda 33530000 670600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95841e+03 1.18538e+04 1.85764e+01 6.29512e+01 -8.90307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40490e+04 -1.48825e+04 -1.23069e+05 3.04625e+04 -9.26060e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 6.90826e+01 1.94637e-04 DD step 33534999 load imb.: force 3.2% Step Time Lambda 33535000 670700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00432e+03 1.19922e+04 1.10727e+01 5.75686e+01 -8.92809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37480e+04 -1.51539e+04 -1.23118e+05 3.00477e+04 -9.30699e+04 Temperature Pressure (bar) Constr. rmsd 2.94290e+02 -6.18730e-01 1.81994e-04 DD step 33539999 load imb.: force 1.4% Step Time Lambda 33540000 670800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09831e+03 1.19755e+04 2.28260e+01 4.83884e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45061e+04 -1.50847e+04 -1.23793e+05 3.05414e+04 -9.32512e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 2.15883e+00 1.85109e-04 Writing checkpoint, step 33544845 at Sun Mar 8 11:04:23 2015 DD step 33544999 load imb.: force 3.6% Step Time Lambda 33545000 670900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76105e+03 1.16667e+04 2.02535e+01 6.73737e+01 -8.91688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34922e+04 -1.50247e+04 -1.23170e+05 3.12587e+04 -9.19117e+04 Temperature Pressure (bar) Constr. rmsd 3.06151e+02 -8.03409e+01 2.06954e-04 DD step 33549999 load imb.: force 2.9% Step Time Lambda 33550000 671000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11793e+03 1.17415e+04 1.39328e+01 6.24503e+01 -8.92258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38687e+04 -1.50362e+04 -1.23195e+05 3.07690e+04 -9.24258e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 2.50669e+01 2.06880e-04 DD step 33554999 load imb.: force 2.3% Step Time Lambda 33555000 671100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02442e+03 1.20149e+04 1.56722e+01 5.14533e+01 -8.91872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43483e+04 -1.50368e+04 -1.23466e+05 3.04215e+04 -9.30444e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 -1.96801e+01 1.88409e-04 DD step 33559999 load imb.: force 3.4% Step Time Lambda 33560000 671200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01965e+03 1.19931e+04 2.01919e+01 5.82595e+01 -8.86284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40232e+04 -1.49709e+04 -1.22531e+05 3.08197e+04 -9.17116e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 8.31807e+00 2.04302e-04 DD step 33564999 load imb.: force 2.6% Step Time Lambda 33565000 671300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11009e+03 1.16148e+04 1.65503e+01 4.62048e+01 -8.96514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30937e+04 -1.48691e+04 -1.22827e+05 3.04020e+04 -9.24246e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 -8.03673e+01 1.87149e-04 DD step 33569999 load imb.: force 2.5% Step Time Lambda 33570000 671400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09900e+03 1.18582e+04 2.12013e+01 6.14080e+01 -8.93594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39167e+04 -1.51326e+04 -1.23369e+05 3.09044e+04 -9.24644e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 5.72141e+01 2.04967e-04 DD step 33574999 load imb.: force 2.4% Step Time Lambda 33575000 671500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07177e+03 1.18894e+04 1.74646e+01 7.91583e+01 -8.95928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41940e+04 -1.51431e+04 -1.23872e+05 3.04208e+04 -9.34514e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 -1.30260e+01 1.91754e-04 DD step 33579999 load imb.: force 4.1% Step Time Lambda 33580000 671600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20289e+03 1.17380e+04 1.84977e+01 5.99331e+01 -8.88024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33695e+04 -1.50423e+04 -1.22195e+05 3.07207e+04 -9.14741e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 2.08351e+01 1.97613e-04 DD step 33584999 load imb.: force 2.2% Step Time Lambda 33585000 671700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01212e+03 1.17701e+04 3.17416e+01 4.13521e+01 -8.95962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35327e+04 -1.49864e+04 -1.23260e+05 3.07944e+04 -9.24657e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -8.12082e+01 2.00748e-04 DD step 33589999 load imb.: force 3.7% Step Time Lambda 33590000 671800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20811e+03 1.18051e+04 3.06238e+01 6.35607e+01 -8.97764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.50673e+04 -1.23742e+05 3.02673e+04 -9.34751e+04 Temperature Pressure (bar) Constr. rmsd 2.96441e+02 -2.98771e+01 1.92185e-04 DD step 33594999 load imb.: force 2.5% Step Time Lambda 33595000 671900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24541e+03 1.19608e+04 1.10038e+01 7.41623e+01 -8.97482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40707e+04 -1.51530e+04 -1.23681e+05 3.08220e+04 -9.28585e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 -2.63322e+01 2.00793e-04 DD step 33599999 load imb.: force 2.1% Step Time Lambda 33600000 672000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85792e+03 1.18823e+04 2.48780e+01 3.56452e+01 -8.94021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38438e+04 -1.49197e+04 -1.23365e+05 3.05772e+04 -9.27877e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 3.75450e+01 1.80785e-04 DD step 33604999 load imb.: force 4.4% Step Time Lambda 33605000 672100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14651e+03 1.20459e+04 2.69899e+01 5.13034e+01 -8.96436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40229e+04 -1.52444e+04 -1.23640e+05 3.05227e+04 -9.31176e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 -3.21557e+01 1.89222e-04 DD step 33609999 load imb.: force 2.1% Step Time Lambda 33610000 672200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06770e+03 1.19750e+04 2.28614e+01 4.44725e+01 -8.93720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41587e+04 -1.51840e+04 -1.23605e+05 3.01703e+04 -9.34343e+04 Temperature Pressure (bar) Constr. rmsd 2.95491e+02 3.25884e+01 1.98660e-04 DD step 33614999 load imb.: force 1.9% Step Time Lambda 33615000 672300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05539e+03 1.18456e+04 8.79562e+00 6.35855e+01 -8.86742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41781e+04 -1.49488e+04 -1.22828e+05 3.08952e+04 -9.19325e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 -5.49020e+01 2.02010e-04 DD step 33619999 load imb.: force 1.4% Step Time Lambda 33620000 672400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01662e+03 1.19170e+04 1.06651e+01 5.09100e+01 -8.91580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37332e+04 -1.50844e+04 -1.22980e+05 3.06123e+04 -9.23680e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 -8.45853e+01 2.00203e-04 DD step 33624999 load imb.: force 2.4% Step Time Lambda 33625000 672500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98559e+03 1.19051e+04 2.32253e+01 6.01089e+01 -8.90039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34608e+04 -1.51410e+04 -1.22632e+05 3.07237e+04 -9.19080e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 -1.35224e+00 1.99846e-04 DD step 33629999 load imb.: force 2.0% Step Time Lambda 33630000 672600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06870e+03 1.20150e+04 9.29598e+00 6.92174e+01 -8.88875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42808e+04 -1.50943e+04 -1.23100e+05 3.07053e+04 -9.23951e+04 Temperature Pressure (bar) Constr. rmsd 3.00731e+02 7.03182e+01 1.93515e-04 DD step 33634999 load imb.: force 2.8% Step Time Lambda 33635000 672700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07653e+03 1.18945e+04 1.91653e+01 4.07431e+01 -8.89276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43040e+04 -1.51996e+04 -1.23400e+05 3.05563e+04 -9.28440e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 -6.07429e+01 2.01346e-04 DD step 33639999 load imb.: force 3.5% Step Time Lambda 33640000 672800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01886e+03 1.18462e+04 1.35997e+01 4.99733e+01 -8.96442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36093e+04 -1.51041e+04 -1.23429e+05 3.07018e+04 -9.27272e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 2.11908e+00 2.04971e-04 DD step 33644999 load imb.: force 2.3% Step Time Lambda 33645000 672900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97353e+03 1.20355e+04 1.11096e+01 7.53270e+01 -8.92250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38819e+04 -1.50481e+04 -1.23060e+05 3.05562e+04 -9.25033e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 9.05505e+00 2.09046e-04 DD step 33649999 load imb.: force 2.0% Step Time Lambda 33650000 673000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04338e+03 1.15653e+04 1.56383e+01 5.45948e+01 -8.93766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34281e+04 -1.48452e+04 -1.22971e+05 3.07851e+04 -9.21858e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 -6.53673e+00 2.03410e-04 DD step 33654999 load imb.: force 1.5% Step Time Lambda 33655000 673100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00341e+03 1.17358e+04 2.79135e+01 6.78207e+01 -8.92078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36505e+04 -1.49319e+04 -1.22955e+05 3.02295e+04 -9.27258e+04 Temperature Pressure (bar) Constr. rmsd 2.96071e+02 1.72857e+01 2.03936e-04 DD step 33659999 load imb.: force 4.1% Step Time Lambda 33660000 673200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84080e+03 1.17528e+04 9.30066e+00 4.89656e+01 -8.90210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39341e+04 -1.50038e+04 -1.23307e+05 3.04799e+04 -9.28272e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 -1.83259e+00 1.93625e-04 DD step 33664999 load imb.: force 2.5% Step Time Lambda 33665000 673300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89018e+03 1.17877e+04 1.64695e+01 6.79656e+01 -8.95276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29468e+04 -1.49050e+04 -1.22617e+05 3.08176e+04 -9.17995e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 -6.00259e+01 2.00631e-04 DD step 33669999 load imb.: force 1.9% Step Time Lambda 33670000 673400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01802e+03 1.20341e+04 1.69874e+01 7.90984e+01 -8.86432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44954e+04 -1.49953e+04 -1.22986e+05 3.10311e+04 -9.19546e+04 Temperature Pressure (bar) Constr. rmsd 3.03922e+02 4.58051e+01 2.17261e-04 DD step 33674999 load imb.: force 4.1% Step Time Lambda 33675000 673500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99252e+03 1.21194e+04 1.51435e+01 5.27894e+01 -8.96642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44713e+04 -1.50770e+04 -1.24033e+05 3.04148e+04 -9.36178e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 3.80746e+00 1.88454e-04 DD step 33679999 load imb.: force 3.0% Step Time Lambda 33680000 673600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15130e+03 1.17188e+04 2.63915e+01 7.50442e+01 -8.93392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36262e+04 -1.49608e+04 -1.22955e+05 3.07978e+04 -9.21569e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 1.00896e+02 1.94286e-04 DD step 33684999 load imb.: force 2.2% Step Time Lambda 33685000 673700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14880e+03 1.18135e+04 2.02838e+01 5.57019e+01 -8.88923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43081e+04 -1.51008e+04 -1.23263e+05 3.07905e+04 -9.24724e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 -3.49650e+01 1.97859e-04 DD step 33689999 load imb.: force 1.9% Step Time Lambda 33690000 673800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01058e+03 1.18651e+04 1.65074e+01 6.29939e+01 -8.94223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33448e+04 -1.50396e+04 -1.22851e+05 3.04935e+04 -9.23579e+04 Temperature Pressure (bar) Constr. rmsd 2.98657e+02 -1.17677e+02 1.85316e-04 DD step 33694999 load imb.: force 1.1% Step Time Lambda 33695000 673900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23701e+03 1.18266e+04 1.44086e+01 6.90776e+01 -8.94903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35771e+04 -1.51117e+04 -1.23032e+05 3.10028e+04 -9.20292e+04 Temperature Pressure (bar) Constr. rmsd 3.03645e+02 -3.93140e+01 1.98035e-04 DD step 33699999 load imb.: force 2.4% Step Time Lambda 33700000 674000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17757e+03 1.20269e+04 1.61264e+01 4.89881e+01 -8.96757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37514e+04 -1.50950e+04 -1.23253e+05 3.01408e+04 -9.31118e+04 Temperature Pressure (bar) Constr. rmsd 2.95202e+02 2.38969e+01 1.90593e-04 DD step 33704999 load imb.: force 2.5% Step Time Lambda 33705000 674100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26436e+03 1.17930e+04 1.65542e+01 5.68439e+01 -8.91411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41038e+04 -1.50737e+04 -1.23188e+05 3.04898e+04 -9.26981e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 -3.61206e+01 1.91069e-04 DD step 33709999 load imb.: force 2.8% Step Time Lambda 33710000 674200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02322e+03 1.18835e+04 1.29320e+01 6.26183e+01 -8.87131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41210e+04 -1.48923e+04 -1.22744e+05 3.05817e+04 -9.21625e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 6.36857e+01 1.99314e-04 DD step 33714999 load imb.: force 3.3% Step Time Lambda 33715000 674300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95522e+03 1.20974e+04 1.95055e+01 5.95013e+01 -8.89951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.51230e+04 -1.23507e+05 3.07612e+04 -9.27455e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -6.55691e+01 2.03147e-04 DD step 33719999 load imb.: force 3.3% Step Time Lambda 33720000 674400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10931e+03 1.20915e+04 2.04721e+01 7.36877e+01 -8.87585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40574e+04 -1.50407e+04 -1.22562e+05 3.03818e+04 -9.21799e+04 Temperature Pressure (bar) Constr. rmsd 2.97563e+02 -6.57160e+00 1.91750e-04 DD step 33724999 load imb.: force 3.0% Step Time Lambda 33725000 674500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96589e+03 1.18914e+04 2.82311e+01 5.05887e+01 -8.93904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39382e+04 -1.49657e+04 -1.23358e+05 3.03827e+04 -9.29754e+04 Temperature Pressure (bar) Constr. rmsd 2.97572e+02 -2.98037e+01 1.90254e-04 DD step 33729999 load imb.: force 4.1% Step Time Lambda 33730000 674600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12004e+03 1.18484e+04 1.95063e+01 7.05523e+01 -9.00799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37832e+04 -1.49803e+04 -1.23785e+05 3.10946e+04 -9.26903e+04 Temperature Pressure (bar) Constr. rmsd 3.04544e+02 1.89485e+01 2.02909e-04 DD step 33734999 load imb.: force 3.1% Step Time Lambda 33735000 674700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82236e+03 1.21555e+04 1.33769e+01 7.74459e+01 -8.97841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37147e+04 -1.49454e+04 -1.23376e+05 3.03713e+04 -9.30042e+04 Temperature Pressure (bar) Constr. rmsd 2.97460e+02 -3.63808e+01 2.08994e-04 DD step 33739999 load imb.: force 2.0% Step Time Lambda 33740000 674800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93473e+03 1.20593e+04 9.93730e+00 6.88183e+01 -8.90857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39650e+04 -1.49833e+04 -1.22961e+05 3.04403e+04 -9.25209e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 9.79616e+01 1.93925e-04 Writing checkpoint, step 33744510 at Sun Mar 8 11:19:23 2015 DD step 33744999 load imb.: force 1.7% Step Time Lambda 33745000 674900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02499e+03 1.16494e+04 1.86076e+01 5.42971e+01 -8.88914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37718e+04 -1.50727e+04 -1.22989e+05 3.06108e+04 -9.23779e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 -8.05976e+01 1.91466e-04 DD step 33749999 load imb.: force 2.1% Step Time Lambda 33750000 675000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00810e+03 1.18251e+04 1.17384e+01 5.47423e+01 -9.05202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32392e+04 -1.48808e+04 -1.23741e+05 3.05067e+04 -9.32339e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 -2.05143e+01 1.87307e-04 DD step 33754999 load imb.: force 3.1% Step Time Lambda 33755000 675100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86750e+03 1.19749e+04 2.07581e+01 6.40996e+01 -8.95152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35199e+04 -1.49881e+04 -1.23096e+05 3.09574e+04 -9.21385e+04 Temperature Pressure (bar) Constr. rmsd 3.03200e+02 5.76971e+01 1.99922e-04 DD step 33759999 load imb.: force 2.6% Step Time Lambda 33760000 675200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15808e+03 1.19771e+04 1.49337e+01 5.91520e+01 -8.95842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36855e+04 -1.50903e+04 -1.23151e+05 3.09187e+04 -9.22319e+04 Temperature Pressure (bar) Constr. rmsd 3.02821e+02 -5.17083e+01 2.03073e-04 DD step 33764999 load imb.: force 2.5% Step Time Lambda 33765000 675300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07257e+03 1.19694e+04 1.17526e+01 4.95413e+01 -8.96192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42636e+04 -1.50384e+04 -1.23818e+05 3.07858e+04 -9.30322e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 -5.17306e+01 1.98187e-04 DD step 33769999 load imb.: force 3.8% Step Time Lambda 33770000 675400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06986e+03 1.18733e+04 2.29959e+01 8.30717e+01 -8.93122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42306e+04 -1.49898e+04 -1.23483e+05 3.03508e+04 -9.31326e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 -6.85205e+01 1.91698e-04 DD step 33774999 load imb.: force 2.4% Step Time Lambda 33775000 675500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05774e+03 1.19139e+04 8.73322e+00 5.84373e+01 -8.90175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41834e+04 -1.50461e+04 -1.23208e+05 3.03520e+04 -9.28563e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 -9.21415e+00 1.82916e-04 DD step 33779999 load imb.: force 1.6% Step Time Lambda 33780000 675600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92785e+03 1.18667e+04 2.02113e+01 7.12004e+01 -8.97629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44216e+04 -1.49655e+04 -1.24264e+05 3.09203e+04 -9.33437e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 1.82664e+01 2.02747e-04 DD step 33784999 load imb.: force 2.0% Step Time Lambda 33785000 675700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01570e+03 1.18111e+04 1.32762e+01 5.36239e+01 -8.92644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39428e+04 -1.49732e+04 -1.23287e+05 3.04591e+04 -9.28275e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 -2.41869e+01 1.90562e-04 DD step 33789999 load imb.: force 2.1% Step Time Lambda 33790000 675800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19030e+03 1.16729e+04 1.79065e+01 6.55487e+01 -8.91455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36786e+04 -1.50565e+04 -1.22934e+05 3.02997e+04 -9.26344e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 4.39380e+01 2.04720e-04 DD step 33794999 load imb.: force 2.2% Step Time Lambda 33795000 675900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15725e+03 1.20200e+04 1.44388e+01 7.49377e+01 -8.93523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42656e+04 -1.51304e+04 -1.23482e+05 3.02150e+04 -9.32668e+04 Temperature Pressure (bar) Constr. rmsd 2.95929e+02 5.26182e+01 1.96370e-04 DD step 33799999 load imb.: force 2.2% Step Time Lambda 33800000 676000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03207e+03 1.20910e+04 3.02173e+01 5.47708e+01 -8.94497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41254e+04 -1.51318e+04 -1.23499e+05 3.06615e+04 -9.28373e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 -2.12565e+01 1.93331e-04 DD step 33804999 load imb.: force 3.8% Step Time Lambda 33805000 676100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98237e+03 1.18364e+04 1.30880e+01 7.45870e+01 -8.96256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37030e+04 -1.50407e+04 -1.23463e+05 3.08942e+04 -9.25686e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 1.84760e+01 2.02432e-04 DD step 33809999 load imb.: force 1.8% Step Time Lambda 33810000 676200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97906e+03 1.18317e+04 2.07470e+01 4.65332e+01 -8.94772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38436e+04 -1.50699e+04 -1.23513e+05 3.04868e+04 -9.30257e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 4.21541e+01 1.99712e-04 DD step 33814999 load imb.: force 2.8% Step Time Lambda 33815000 676300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34268e+03 1.18034e+04 1.80212e+01 9.06848e+01 -8.93060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44028e+04 -1.50297e+04 -1.23484e+05 3.08591e+04 -9.26245e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 5.73192e+00 2.05287e-04 DD step 33819999 load imb.: force 2.6% Step Time Lambda 33820000 676400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95983e+03 1.18376e+04 1.33190e+01 5.56795e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38349e+04 -1.49119e+04 -1.23027e+05 3.07449e+04 -9.22819e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 -7.15828e+01 2.07188e-04 DD step 33824999 load imb.: force 1.9% Step Time Lambda 33825000 676500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01450e+03 1.18593e+04 2.25102e+01 5.08041e+01 -8.89414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38984e+04 -1.50672e+04 -1.22960e+05 3.06267e+04 -9.23333e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 5.49550e-01 1.89914e-04 DD step 33829999 load imb.: force 2.2% Step Time Lambda 33830000 676600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96562e+03 1.16772e+04 2.73359e+01 4.65956e+01 -8.90166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40647e+04 -1.48129e+04 -1.23177e+05 3.06610e+04 -9.25164e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 3.32332e+01 1.89052e-04 DD step 33834999 load imb.: force 2.0% Step Time Lambda 33835000 676700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09840e+03 1.18275e+04 1.75154e+01 5.86008e+01 -8.92079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37244e+04 -1.50852e+04 -1.23015e+05 3.05146e+04 -9.25008e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 -6.93952e+01 1.95402e-04 DD step 33839999 load imb.: force 1.5% Step Time Lambda 33840000 676800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10127e+03 1.18684e+04 2.65135e+01 5.42441e+01 -8.95267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40287e+04 -1.49705e+04 -1.23475e+05 3.03820e+04 -9.30934e+04 Temperature Pressure (bar) Constr. rmsd 2.97565e+02 3.48097e+01 1.85941e-04 DD step 33844999 load imb.: force 2.5% Step Time Lambda 33845000 676900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05536e+03 1.16586e+04 6.78314e+00 3.88882e+01 -8.93227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34191e+04 -1.49194e+04 -1.22902e+05 3.07222e+04 -9.21795e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 -2.55884e+01 2.00163e-04 DD step 33849999 load imb.: force 2.4% Step Time Lambda 33850000 677000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09090e+03 1.19778e+04 1.85808e+01 5.08471e+01 -8.94967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43869e+04 -1.52306e+04 -1.23976e+05 3.10328e+04 -9.29431e+04 Temperature Pressure (bar) Constr. rmsd 3.03939e+02 7.78183e+01 1.94057e-04 DD step 33854999 load imb.: force 1.2% Step Time Lambda 33855000 677100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12350e+03 1.16854e+04 1.27854e+01 5.10409e+01 -8.98533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41209e+04 -1.50242e+04 -1.24126e+05 3.07077e+04 -9.34180e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -3.71107e+01 1.94082e-04 DD step 33859999 load imb.: force 3.4% Step Time Lambda 33860000 677200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89967e+03 1.18163e+04 2.99568e+01 5.44648e+01 -8.93295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38789e+04 -1.48608e+04 -1.23269e+05 3.08109e+04 -9.24581e+04 Temperature Pressure (bar) Constr. rmsd 3.01765e+02 -5.13920e+01 1.91674e-04 DD step 33864999 load imb.: force 1.9% Step Time Lambda 33865000 677300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08783e+03 1.17952e+04 1.94731e+01 5.28366e+01 -8.89765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37169e+04 -1.50544e+04 -1.22792e+05 3.06319e+04 -9.21605e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 2.99194e+01 1.87285e-04 DD step 33869999 load imb.: force 1.8% Step Time Lambda 33870000 677400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14652e+03 1.21106e+04 2.15964e+01 4.19356e+01 -8.93618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41624e+04 -1.52600e+04 -1.23464e+05 3.02335e+04 -9.32302e+04 Temperature Pressure (bar) Constr. rmsd 2.96110e+02 -2.45777e+01 1.95065e-04 DD step 33874999 load imb.: force 3.4% Step Time Lambda 33875000 677500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90978e+03 1.19996e+04 1.79683e+01 4.95770e+01 -8.87010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47544e+04 -1.50142e+04 -1.23493e+05 3.05673e+04 -9.29255e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 5.34607e+01 2.03342e-04 DD step 33879999 load imb.: force 3.0% Step Time Lambda 33880000 677600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11723e+03 1.15580e+04 1.37389e+01 6.74741e+01 -8.95124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40450e+04 -1.48723e+04 -1.23673e+05 3.10459e+04 -9.26272e+04 Temperature Pressure (bar) Constr. rmsd 3.04067e+02 5.06982e+01 1.97132e-04 DD step 33884999 load imb.: force 2.9% Step Time Lambda 33885000 677700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91959e+03 1.18956e+04 1.32536e+01 4.31601e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34804e+04 -1.50656e+04 -1.22943e+05 3.07213e+04 -9.22220e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 2.49873e+01 1.96868e-04 DD step 33889999 load imb.: force 1.1% Step Time Lambda 33890000 677800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97415e+03 1.18392e+04 1.08701e+01 5.94652e+01 -8.91179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43491e+04 -1.49602e+04 -1.23544e+05 3.06560e+04 -9.28876e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 3.84842e+01 1.90890e-04 DD step 33894999 load imb.: force 2.0% Step Time Lambda 33895000 677900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02876e+03 1.20169e+04 1.15933e+01 7.94822e+01 -8.93311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.50300e+04 -1.23099e+05 3.10886e+04 -9.20103e+04 Temperature Pressure (bar) Constr. rmsd 3.04486e+02 -1.57218e+02 1.98244e-04 DD step 33899999 load imb.: force 2.9% Step Time Lambda 33900000 678000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04964e+03 1.19970e+04 5.01678e+00 7.10140e+01 -8.98143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39827e+04 -1.51337e+04 -1.23808e+05 3.08105e+04 -9.29975e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 -6.03318e+01 1.91646e-04 DD step 33904999 load imb.: force 2.3% Step Time Lambda 33905000 678100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14194e+03 1.17882e+04 1.98076e+01 6.52608e+01 -8.93562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37629e+04 -1.50332e+04 -1.23137e+05 3.02486e+04 -9.28885e+04 Temperature Pressure (bar) Constr. rmsd 2.96258e+02 -4.50985e+01 2.03337e-04 DD step 33909999 load imb.: force 1.8% Step Time Lambda 33910000 678200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96056e+03 1.17324e+04 1.67478e+01 5.40128e+01 -8.89441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36702e+04 -1.50271e+04 -1.22878e+05 3.07935e+04 -9.20842e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 -3.60744e+01 1.98182e-04 DD step 33914999 load imb.: force 1.5% Step Time Lambda 33915000 678300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01207e+03 1.20377e+04 8.44963e+00 6.70231e+01 -8.97496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39251e+04 -1.50008e+04 -1.23550e+05 3.03712e+04 -9.31790e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 -9.71082e-01 2.00265e-04 DD step 33919999 load imb.: force 1.5% Step Time Lambda 33920000 678400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03704e+03 1.19060e+04 2.77015e+01 6.14272e+01 -8.92067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38401e+04 -1.50459e+04 -1.23060e+05 3.06705e+04 -9.23900e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 4.40438e+01 2.06648e-04 DD step 33924999 load imb.: force 2.8% Step Time Lambda 33925000 678500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18232e+03 1.18954e+04 1.93223e+01 5.38297e+01 -8.90021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35157e+04 -1.50200e+04 -1.22387e+05 3.07988e+04 -9.15881e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 5.58061e+01 1.95002e-04 DD step 33929999 load imb.: force 2.5% Step Time Lambda 33930000 678600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16035e+03 1.20246e+04 2.27305e+01 5.03285e+01 -8.90624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42548e+04 -1.51420e+04 -1.23201e+05 3.02261e+04 -9.29751e+04 Temperature Pressure (bar) Constr. rmsd 2.96038e+02 -1.19277e+02 2.04427e-04 DD step 33934999 load imb.: force 2.2% Step Time Lambda 33935000 678700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18626e+03 1.18610e+04 1.44311e+01 5.04863e+01 -8.94175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40595e+04 -1.50424e+04 -1.23407e+05 3.03831e+04 -9.30242e+04 Temperature Pressure (bar) Constr. rmsd 2.97575e+02 3.14988e+01 1.97350e-04 DD step 33939999 load imb.: force 1.5% Step Time Lambda 33940000 678800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07144e+03 1.20686e+04 1.76417e+01 5.31169e+01 -8.96055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45742e+04 -1.51379e+04 -1.24107e+05 3.07498e+04 -9.33571e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 -6.74619e+01 1.97394e-04 Writing checkpoint, step 33944210 at Sun Mar 8 11:34:23 2015 DD step 33944999 load imb.: force 2.7% Step Time Lambda 33945000 678900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24754e+03 1.20078e+04 2.26160e+01 4.40495e+01 -8.93868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37791e+04 -1.50774e+04 -1.22921e+05 3.04689e+04 -9.24525e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 5.71169e+01 2.03428e-04 DD step 33949999 load imb.: force 1.5% Step Time Lambda 33950000 679000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83565e+03 1.18957e+04 1.82486e+01 6.17630e+01 -8.88252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45897e+04 -1.49642e+04 -1.23568e+05 3.07398e+04 -9.28280e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 6.79404e+01 1.92799e-04 DD step 33954999 load imb.: force 3.1% Step Time Lambda 33955000 679100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02760e+03 1.18878e+04 2.64787e+01 5.52577e+01 -8.92512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37059e+04 -1.50498e+04 -1.23010e+05 3.08427e+04 -9.21670e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 -1.15489e+01 1.90699e-04 DD step 33959999 load imb.: force 3.0% Step Time Lambda 33960000 679200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96083e+03 1.17178e+04 1.06822e+01 5.74283e+01 -8.86524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36834e+04 -1.48571e+04 -1.22446e+05 3.01802e+04 -9.22659e+04 Temperature Pressure (bar) Constr. rmsd 2.95588e+02 -1.93780e+01 1.87430e-04 DD step 33964999 load imb.: force 2.6% Step Time Lambda 33965000 679300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16306e+03 1.19575e+04 1.68351e+01 7.20848e+01 -8.97221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42358e+04 -1.51321e+04 -1.23880e+05 3.08523e+04 -9.30282e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 7.49133e+00 1.82809e-04 DD step 33969999 load imb.: force 2.1% Step Time Lambda 33970000 679400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20616e+03 1.18518e+04 2.69704e+01 7.70748e+01 -8.90616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37798e+04 -1.50372e+04 -1.22717e+05 3.07498e+04 -9.19668e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 -3.78967e+01 1.97755e-04 DD step 33974999 load imb.: force 2.2% Step Time Lambda 33975000 679500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92648e+03 1.21513e+04 1.22925e+01 5.44561e+01 -8.88961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42700e+04 -1.49935e+04 -1.23015e+05 3.07610e+04 -9.22540e+04 Temperature Pressure (bar) Constr. rmsd 3.01277e+02 6.57138e+01 2.04417e-04 DD step 33979999 load imb.: force 2.8% Step Time Lambda 33980000 679600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38687e+03 1.18651e+04 2.07500e+01 4.16003e+01 -9.00955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41317e+04 -1.50493e+04 -1.23962e+05 3.05873e+04 -9.33749e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 3.37350e+01 1.91011e-04 DD step 33984999 load imb.: force 1.6% Step Time Lambda 33985000 679700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01857e+03 1.18336e+04 1.94005e+01 6.33596e+01 -8.92510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38115e+04 -1.49410e+04 -1.23068e+05 3.04946e+04 -9.25739e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 8.62278e+01 1.94654e-04 DD step 33989999 load imb.: force 2.4% Step Time Lambda 33990000 679800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97441e+03 1.20487e+04 2.35022e+01 4.72916e+01 -8.94854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37639e+04 -1.49803e+04 -1.23136e+05 3.06026e+04 -9.25332e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -1.42419e+02 1.98893e-04 DD step 33994999 load imb.: force 1.6% Step Time Lambda 33995000 679900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09747e+03 1.19506e+04 2.55295e+01 6.98763e+01 -8.89336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38273e+04 -1.47987e+04 -1.22416e+05 3.01114e+04 -9.23047e+04 Temperature Pressure (bar) Constr. rmsd 2.94914e+02 3.13189e+01 2.01729e-04 DD step 33999999 load imb.: force 1.8% Step Time Lambda 34000000 680000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76316e+03 1.19502e+04 4.64327e+00 5.66402e+01 -8.93380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34029e+04 -1.49759e+04 -1.22942e+05 3.05936e+04 -9.23486e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -4.11677e+01 1.87064e-04 DD step 34004999 load imb.: force 1.2% Step Time Lambda 34005000 680100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91200e+03 1.19874e+04 3.59047e+01 5.49881e+01 -8.93283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.51012e+04 -1.23431e+05 3.07782e+04 -9.26524e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 1.67928e+01 2.04517e-04 DD step 34009999 load imb.: force 3.3% Step Time Lambda 34010000 680200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24247e+03 1.21196e+04 2.46160e+01 6.37771e+01 -8.94748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44206e+04 -1.50963e+04 -1.23541e+05 3.03028e+04 -9.32385e+04 Temperature Pressure (bar) Constr. rmsd 2.96789e+02 2.09804e+01 1.80666e-04 DD step 34014999 load imb.: force 2.8% Step Time Lambda 34015000 680300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21881e+03 1.19052e+04 1.63091e+01 6.17612e+01 -8.91262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36746e+04 -1.50509e+04 -1.22650e+05 3.07386e+04 -9.19110e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 2.55960e+01 2.04258e-04 DD step 34019999 load imb.: force 1.9% Step Time Lambda 34020000 680400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16631e+03 1.16870e+04 2.53951e+01 6.04872e+01 -8.95820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35488e+04 -1.49265e+04 -1.23118e+05 3.02751e+04 -9.28430e+04 Temperature Pressure (bar) Constr. rmsd 2.96518e+02 -6.18269e+01 1.95155e-04 DD step 34024999 load imb.: force 2.4% Step Time Lambda 34025000 680500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99413e+03 1.19250e+04 1.46993e+01 7.77946e+01 -8.94787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38966e+04 -1.50500e+04 -1.23414e+05 3.09768e+04 -9.24369e+04 Temperature Pressure (bar) Constr. rmsd 3.03390e+02 5.92158e+00 1.99939e-04 DD step 34029999 load imb.: force 2.5% Step Time Lambda 34030000 680600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05980e+03 1.18334e+04 1.74595e+01 7.78535e+01 -8.88449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35818e+04 -1.50226e+04 -1.22461e+05 3.06906e+04 -9.17701e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 -1.35911e+01 2.08509e-04 DD step 34034999 load imb.: force 2.2% Step Time Lambda 34035000 680700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12325e+03 1.17643e+04 1.16637e+01 6.92099e+01 -8.94351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39307e+04 -1.49173e+04 -1.23315e+05 3.09170e+04 -9.23977e+04 Temperature Pressure (bar) Constr. rmsd 3.02804e+02 -3.91968e+01 2.03329e-04 DD step 34039999 load imb.: force 1.6% Step Time Lambda 34040000 680800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93564e+03 1.18893e+04 2.83767e+01 7.38171e+01 -8.94754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39485e+04 -1.49493e+04 -1.23446e+05 3.06560e+04 -9.27901e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 -8.15891e+01 1.95961e-04 DD step 34044999 load imb.: force 2.0% Step Time Lambda 34045000 680900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03620e+03 1.20554e+04 1.84862e+01 6.32084e+01 -8.88267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47484e+04 -1.52423e+04 -1.23644e+05 3.05625e+04 -9.30816e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -6.29541e+01 1.98978e-04 DD step 34049999 load imb.: force 5.2% Step Time Lambda 34050000 681000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96006e+03 1.19420e+04 1.51601e+01 6.62564e+01 -8.93037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42522e+04 -1.50201e+04 -1.23593e+05 3.12813e+04 -9.23113e+04 Temperature Pressure (bar) Constr. rmsd 3.06372e+02 3.54061e+01 2.19151e-04 DD step 34054999 load imb.: force 3.6% Step Time Lambda 34055000 681100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99525e+03 1.16979e+04 1.65366e+01 7.68608e+01 -8.90818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32128e+04 -1.47982e+04 -1.22306e+05 3.05809e+04 -9.17254e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 3.57044e+01 1.98562e-04 DD step 34059999 load imb.: force 2.8% Step Time Lambda 34060000 681200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19689e+03 1.18385e+04 1.30770e+01 5.75168e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37197e+04 -1.50423e+04 -1.22755e+05 3.05511e+04 -9.22038e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 7.73817e+01 1.88017e-04 DD step 34064999 load imb.: force 1.6% Step Time Lambda 34065000 681300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10988e+03 1.20198e+04 8.46224e+00 6.65639e+01 -8.87099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40859e+04 -1.51180e+04 -1.22709e+05 3.08485e+04 -9.18607e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 -6.50853e+01 1.93809e-04 DD step 34069999 load imb.: force 1.9% Step Time Lambda 34070000 681400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16706e+03 1.17892e+04 1.65580e+01 7.80044e+01 -8.88352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39226e+04 -1.49279e+04 -1.22635e+05 3.09372e+04 -9.16977e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 1.12892e-01 1.86417e-04 DD step 34074999 load imb.: force 2.9% Step Time Lambda 34075000 681500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22310e+03 1.19723e+04 2.09824e+01 8.11666e+01 -8.94897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38676e+04 -1.51608e+04 -1.23221e+05 3.10555e+04 -9.21650e+04 Temperature Pressure (bar) Constr. rmsd 3.04161e+02 9.91245e+01 2.11925e-04 DD step 34079999 load imb.: force 4.1% Step Time Lambda 34080000 681600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09422e+03 1.20026e+04 1.02466e+01 7.53116e+01 -8.88237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40718e+04 -1.50378e+04 -1.22751e+05 3.06771e+04 -9.20739e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 -4.73771e+01 2.01235e-04 DD step 34084999 load imb.: force 2.3% Step Time Lambda 34085000 681700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05018e+03 1.17945e+04 1.59405e+01 3.18870e+01 -8.93341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43602e+04 -1.49737e+04 -1.23776e+05 3.00250e+04 -9.37505e+04 Temperature Pressure (bar) Constr. rmsd 2.94068e+02 5.50424e+01 1.85762e-04 DD step 34089999 load imb.: force 2.4% Step Time Lambda 34090000 681800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95129e+03 1.21100e+04 1.22513e+01 6.33501e+01 -8.97746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43605e+04 -1.51280e+04 -1.24126e+05 3.01762e+04 -9.39501e+04 Temperature Pressure (bar) Constr. rmsd 2.95549e+02 -7.80237e+01 1.87257e-04 DD step 34094999 load imb.: force 2.7% Step Time Lambda 34095000 681900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93847e+03 1.19662e+04 6.71275e+00 5.57264e+01 -8.97234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.49812e+04 -1.23862e+05 3.09129e+04 -9.29488e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 -3.61965e+01 2.00956e-04 DD step 34099999 load imb.: force 1.7% Step Time Lambda 34100000 682000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11875e+03 1.18606e+04 1.21470e+01 5.07768e+01 -8.94172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35743e+04 -1.50600e+04 -1.23009e+05 3.12847e+04 -9.17246e+04 Temperature Pressure (bar) Constr. rmsd 3.06406e+02 -5.01596e+01 1.98485e-04 DD step 34104999 load imb.: force 3.2% Step Time Lambda 34105000 682100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16413e+03 1.18487e+04 1.49413e+01 7.90798e+01 -8.94125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33267e+04 -1.50179e+04 -1.22650e+05 3.01885e+04 -9.24618e+04 Temperature Pressure (bar) Constr. rmsd 2.95670e+02 -1.95673e+01 2.01227e-04 DD step 34109999 load imb.: force 2.0% Step Time Lambda 34110000 682200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90731e+03 1.18857e+04 1.68412e+01 4.89130e+01 -8.93179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39704e+04 -1.49138e+04 -1.23343e+05 3.05677e+04 -9.27756e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 2.21526e+01 1.96409e-04 DD step 34114999 load imb.: force 3.4% Step Time Lambda 34115000 682300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05357e+03 1.21053e+04 1.49044e+01 7.85525e+01 -8.95557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41420e+04 -1.49616e+04 -1.23407e+05 3.11523e+04 -9.22546e+04 Temperature Pressure (bar) Constr. rmsd 3.05109e+02 -6.50919e+01 1.87629e-04 DD step 34119999 load imb.: force 3.5% Step Time Lambda 34120000 682400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04628e+03 1.16577e+04 2.10844e+01 6.50486e+01 -8.93330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38415e+04 -1.49999e+04 -1.23384e+05 3.05621e+04 -9.28222e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 7.77298e+01 1.91449e-04 DD step 34124999 load imb.: force 1.8% Step Time Lambda 34125000 682500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00117e+03 1.18408e+04 9.86627e+00 6.55138e+01 -8.96391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38176e+04 -1.49688e+04 -1.23508e+05 3.06754e+04 -9.28327e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -3.79588e+01 2.05423e-04 DD step 34129999 load imb.: force 1.9% Step Time Lambda 34130000 682600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26666e+03 1.18610e+04 2.53718e+01 6.93712e+01 -8.91292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34889e+04 -1.50133e+04 -1.22409e+05 3.03472e+04 -9.20618e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 1.23388e+02 1.92593e-04 DD step 34134999 load imb.: force 2.3% Step Time Lambda 34135000 682700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11044e+03 1.21826e+04 1.27437e+01 6.14036e+01 -8.91888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40789e+04 -1.51503e+04 -1.23051e+05 3.12971e+04 -9.17537e+04 Temperature Pressure (bar) Constr. rmsd 3.06527e+02 -4.10150e+01 2.07708e-04 DD step 34139999 load imb.: force 2.5% Step Time Lambda 34140000 682800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06615e+03 1.20897e+04 1.57465e+01 5.93529e+01 -8.96662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43715e+04 -1.51488e+04 -1.23956e+05 2.99431e+04 -9.40124e+04 Temperature Pressure (bar) Constr. rmsd 2.93266e+02 -8.98081e+00 1.87269e-04 Writing checkpoint, step 34143935 at Sun Mar 8 11:49:23 2015 DD step 34144999 load imb.: force 1.0% Step Time Lambda 34145000 682900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92952e+03 1.20686e+04 8.76022e+00 6.73005e+01 -8.89448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42915e+04 -1.50674e+04 -1.23229e+05 3.10230e+04 -9.22065e+04 Temperature Pressure (bar) Constr. rmsd 3.03842e+02 8.36712e+00 2.05564e-04 DD step 34149999 load imb.: force 3.0% Step Time Lambda 34150000 683000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93692e+03 1.18061e+04 1.05457e+01 6.51401e+01 -8.87537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40138e+04 -1.49444e+04 -1.22893e+05 3.09189e+04 -9.19744e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 -3.26802e+00 1.88125e-04 DD step 34154999 load imb.: force 2.8% Step Time Lambda 34155000 683100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03422e+03 1.17701e+04 2.17951e+01 7.62298e+01 -8.90133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40087e+04 -1.51313e+04 -1.23251e+05 3.03023e+04 -9.29487e+04 Temperature Pressure (bar) Constr. rmsd 2.96784e+02 -1.45332e+02 1.82097e-04 DD step 34159999 load imb.: force 2.4% Step Time Lambda 34160000 683200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96161e+03 1.20482e+04 1.37851e+01 7.95525e+01 -8.90973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39770e+04 -1.49878e+04 -1.22959e+05 3.10799e+04 -9.18789e+04 Temperature Pressure (bar) Constr. rmsd 3.04400e+02 -4.11691e+01 1.97613e-04 DD step 34164999 load imb.: force 3.1% Step Time Lambda 34165000 683300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01372e+03 1.19528e+04 1.29301e+01 8.23905e+01 -8.89925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41830e+04 -1.51074e+04 -1.23221e+05 3.05114e+04 -9.27096e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 -2.73738e+01 1.90776e-04 DD step 34169999 load imb.: force 2.2% Step Time Lambda 34170000 683400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03248e+03 1.17956e+04 1.56149e+01 8.40023e+01 -8.91218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37680e+04 -1.50224e+04 -1.22984e+05 3.05842e+04 -9.24003e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 8.09297e+01 1.92240e-04 DD step 34174999 load imb.: force 2.3% Step Time Lambda 34175000 683500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05017e+03 1.19385e+04 2.13544e+01 5.69097e+01 -8.93671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38911e+04 -1.49706e+04 -1.23162e+05 3.07251e+04 -9.24368e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -7.15184e+01 1.97320e-04 DD step 34179999 load imb.: force 3.1% Step Time Lambda 34180000 683600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89104e+03 1.18587e+04 8.02977e+00 6.30000e+01 -8.92590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37248e+04 -1.49180e+04 -1.23081e+05 3.05064e+04 -9.25746e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 3.27698e+01 2.01418e-04 DD step 34184999 load imb.: force 2.7% Step Time Lambda 34185000 683700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23523e+03 1.20350e+04 2.56551e+01 6.82972e+01 -8.92373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.52156e+04 -1.23120e+05 3.08288e+04 -9.22913e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 7.51592e+01 1.88943e-04 DD step 34189999 load imb.: force 3.4% Step Time Lambda 34190000 683800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84973e+03 1.19218e+04 2.42602e+01 7.38118e+01 -8.91862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35495e+04 -1.48825e+04 -1.22749e+05 3.07863e+04 -9.19624e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 3.44535e+01 2.00099e-04 DD step 34194999 load imb.: force 2.2% Step Time Lambda 34195000 683900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16907e+03 1.18211e+04 1.16613e+01 6.00288e+01 -8.91305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37603e+04 -1.49762e+04 -1.22805e+05 3.04468e+04 -9.23584e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 7.82381e+00 1.95468e-04 DD step 34199999 load imb.: force 2.3% Step Time Lambda 34200000 684000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20620e+03 1.17001e+04 1.57616e+01 4.90383e+01 -8.93937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.49932e+04 -1.23263e+05 3.07899e+04 -9.24730e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 -3.31547e+01 1.98934e-04 DD step 34204999 load imb.: force 1.5% Step Time Lambda 34205000 684100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03793e+03 1.19434e+04 1.44234e+01 3.78253e+01 -8.90471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40381e+04 -1.49114e+04 -1.22963e+05 3.06325e+04 -9.23306e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -6.22044e+01 1.92579e-04 DD step 34209999 load imb.: force 2.1% Step Time Lambda 34210000 684200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92807e+03 1.18898e+04 6.97064e+00 6.31568e+01 -8.90729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37450e+04 -1.50515e+04 -1.22981e+05 3.09598e+04 -9.20215e+04 Temperature Pressure (bar) Constr. rmsd 3.03223e+02 4.05406e+01 1.94566e-04 DD step 34214999 load imb.: force 2.4% Step Time Lambda 34215000 684300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02130e+03 1.18179e+04 6.40489e+00 6.21636e+01 -8.96497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34938e+04 -1.48780e+04 -1.23114e+05 3.06179e+04 -9.24959e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 2.36982e+01 1.92789e-04 DD step 34219999 load imb.: force 3.7% Step Time Lambda 34220000 684400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06864e+03 1.20874e+04 1.59515e+01 5.66800e+01 -8.90940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43312e+04 -1.52288e+04 -1.23425e+05 3.02883e+04 -9.31371e+04 Temperature Pressure (bar) Constr. rmsd 2.96647e+02 -8.09026e+01 1.90700e-04 DD step 34224999 load imb.: force 2.5% Step Time Lambda 34225000 684500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05055e+03 1.18943e+04 2.32211e+01 9.16991e+01 -8.89962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44952e+04 -1.50845e+04 -1.23516e+05 3.02856e+04 -9.32306e+04 Temperature Pressure (bar) Constr. rmsd 2.96620e+02 4.40851e+01 1.92736e-04 DD step 34229999 load imb.: force 3.0% Step Time Lambda 34230000 684600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02756e+03 1.17371e+04 1.05280e+01 5.66964e+01 -8.92238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31509e+04 -1.48941e+04 -1.22437e+05 3.03146e+04 -9.21223e+04 Temperature Pressure (bar) Constr. rmsd 2.96905e+02 -2.00261e+01 1.89315e-04 DD step 34234999 load imb.: force 2.8% Step Time Lambda 34235000 684700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05558e+03 1.18311e+04 1.41746e+01 5.73793e+01 -8.88317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43110e+04 -1.50841e+04 -1.23269e+05 3.06276e+04 -9.26409e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 -4.92639e+01 1.91396e-04 DD step 34239999 load imb.: force 1.5% Step Time Lambda 34240000 684800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15608e+03 1.20081e+04 1.71649e+01 4.76202e+01 -8.96147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41458e+04 -1.50748e+04 -1.23606e+05 3.07117e+04 -9.28946e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 3.66580e+01 2.13067e-04 DD step 34244999 load imb.: force 2.6% Step Time Lambda 34245000 684900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93382e+03 1.19064e+04 2.19219e+01 6.51437e+01 -8.92706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39730e+04 -1.48612e+04 -1.23177e+05 3.06870e+04 -9.24905e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 5.37706e+01 2.04550e-04 DD step 34249999 load imb.: force 1.2% Step Time Lambda 34250000 685000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87740e+03 1.16749e+04 3.05852e+01 3.61641e+01 -8.93830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32533e+04 -1.48092e+04 -1.22827e+05 3.11761e+04 -9.16504e+04 Temperature Pressure (bar) Constr. rmsd 3.05342e+02 7.93198e+01 1.94193e-04 DD step 34254999 load imb.: force 2.5% Step Time Lambda 34255000 685100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07743e+03 1.18434e+04 1.81190e+01 6.52171e+01 -8.92859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38215e+04 -1.50074e+04 -1.23111e+05 3.02947e+04 -9.28159e+04 Temperature Pressure (bar) Constr. rmsd 2.96709e+02 -2.83773e+01 1.92533e-04 DD step 34259999 load imb.: force 2.0% Step Time Lambda 34260000 685200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01846e+03 1.17491e+04 1.77352e+01 4.79302e+01 -8.92076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34434e+04 -1.49896e+04 -1.22807e+05 3.02146e+04 -9.25928e+04 Temperature Pressure (bar) Constr. rmsd 2.95925e+02 7.72723e+01 1.95577e-04 DD step 34264999 load imb.: force 2.5% Step Time Lambda 34265000 685300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09826e+03 1.17055e+04 8.68988e+00 4.83535e+01 -8.93985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36564e+04 -1.48608e+04 -1.23055e+05 3.04466e+04 -9.26082e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -2.69135e+01 1.94207e-04 DD step 34269999 load imb.: force 3.5% Step Time Lambda 34270000 685400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95979e+03 1.19759e+04 1.32306e+01 4.61998e+01 -8.91426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38377e+04 -1.50578e+04 -1.23043e+05 3.09154e+04 -9.21276e+04 Temperature Pressure (bar) Constr. rmsd 3.02789e+02 -1.00206e+02 1.92262e-04 DD step 34274999 load imb.: force 1.3% Step Time Lambda 34275000 685500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04822e+03 1.19960e+04 2.47484e+01 6.89845e+01 -8.94016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41603e+04 -1.50519e+04 -1.23476e+05 3.07481e+04 -9.27278e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 -3.78486e+01 1.96534e-04 DD step 34279999 load imb.: force 2.4% Step Time Lambda 34280000 685600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06379e+03 1.18264e+04 3.67819e+01 4.35921e+01 -8.95776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36116e+04 -1.50544e+04 -1.23273e+05 3.10897e+04 -9.21832e+04 Temperature Pressure (bar) Constr. rmsd 3.04496e+02 -4.65766e+01 1.96610e-04 DD step 34284999 load imb.: force 2.2% Step Time Lambda 34285000 685700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00521e+03 1.18340e+04 1.97806e+01 5.20017e+01 -8.91105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37203e+04 -1.49748e+04 -1.22895e+05 3.11841e+04 -9.17105e+04 Temperature Pressure (bar) Constr. rmsd 3.05421e+02 -4.02432e+01 1.96649e-04 DD step 34289999 load imb.: force 2.5% Step Time Lambda 34290000 685800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13681e+03 1.19619e+04 1.52433e+01 7.08666e+01 -8.92248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36898e+04 -1.50646e+04 -1.22794e+05 3.05802e+04 -9.22141e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 2.96180e+01 1.94394e-04 DD step 34294999 load imb.: force 3.9% Step Time Lambda 34295000 685900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19753e+03 1.21227e+04 1.45833e+01 4.73084e+01 -8.92209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.52381e+04 -1.23229e+05 3.01849e+04 -9.30445e+04 Temperature Pressure (bar) Constr. rmsd 2.95634e+02 8.49139e+01 1.87626e-04 DD step 34299999 load imb.: force 4.2% Step Time Lambda 34300000 686000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99324e+03 1.20490e+04 1.60636e+01 6.95269e+01 -8.91164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43792e+04 -1.51398e+04 -1.23507e+05 3.06516e+04 -9.28559e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 3.00652e+01 1.93026e-04 DD step 34304999 load imb.: force 3.5% Step Time Lambda 34305000 686100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09477e+03 1.19343e+04 1.74194e+01 6.26021e+01 -8.90208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37496e+04 -1.50262e+04 -1.22688e+05 3.03114e+04 -9.23761e+04 Temperature Pressure (bar) Constr. rmsd 2.96874e+02 -8.97927e+01 1.85586e-04 DD step 34309999 load imb.: force 2.0% Step Time Lambda 34310000 686200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13558e+03 1.16779e+04 1.14615e+01 6.97888e+01 -8.94498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36067e+04 -1.50365e+04 -1.23198e+05 3.06652e+04 -9.25331e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 2.34025e+01 2.00938e-04 DD step 34314999 load imb.: force 4.3% Step Time Lambda 34315000 686300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95978e+03 1.20085e+04 2.51219e+01 6.64074e+01 -8.92937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42284e+04 -1.50475e+04 -1.23510e+05 3.06620e+04 -9.28478e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 5.40605e+01 1.93345e-04 DD step 34319999 load imb.: force 1.9% Step Time Lambda 34320000 686400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04803e+03 1.19062e+04 1.91692e+01 6.99430e+01 -8.93116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38582e+04 -1.49401e+04 -1.23067e+05 3.07595e+04 -9.23071e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 -2.17539e+01 1.88254e-04 DD step 34324999 load imb.: force 1.5% Step Time Lambda 34325000 686500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05835e+03 1.17422e+04 2.19096e+01 8.45901e+01 -8.90936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.50416e+04 -1.23024e+05 3.08248e+04 -9.21992e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 4.79243e+01 1.92149e-04 DD step 34329999 load imb.: force 1.5% Step Time Lambda 34330000 686600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03735e+03 1.19995e+04 1.13014e+01 6.39317e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39726e+04 -1.49862e+04 -1.23209e+05 3.07540e+04 -9.24550e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 9.82464e+00 2.08887e-04 DD step 34334999 load imb.: force 3.5% Step Time Lambda 34335000 686700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90926e+03 1.18649e+04 1.97678e+01 6.98516e+01 -8.94537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38928e+04 -1.49834e+04 -1.23466e+05 3.01143e+04 -9.33517e+04 Temperature Pressure (bar) Constr. rmsd 2.94943e+02 -5.08392e+01 1.89624e-04 DD step 34339999 load imb.: force 2.9% Step Time Lambda 34340000 686800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22616e+03 1.19598e+04 3.55687e+01 8.17663e+01 -8.97084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43716e+04 -1.51807e+04 -1.23958e+05 3.09770e+04 -9.29806e+04 Temperature Pressure (bar) Constr. rmsd 3.03392e+02 -1.30864e+01 2.00667e-04 Writing checkpoint, step 34343720 at Sun Mar 8 12:04:23 2015 DD step 34344999 load imb.: force 2.3% Step Time Lambda 34345000 686900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94105e+03 1.21050e+04 3.13594e+01 7.93909e+01 -8.91203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44467e+04 -1.51068e+04 -1.23517e+05 3.05992e+04 -9.29177e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 -8.82907e+01 2.03034e-04 DD step 34349999 load imb.: force 1.9% Step Time Lambda 34350000 687000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08667e+03 1.21474e+04 2.38391e+01 5.62260e+01 -8.90077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45978e+04 -1.50808e+04 -1.23372e+05 3.07388e+04 -9.26334e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 -2.79596e+01 1.92080e-04 DD step 34354999 load imb.: force 1.9% Step Time Lambda 34355000 687100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09210e+03 1.20684e+04 2.16978e+01 6.25431e+01 -8.90859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46633e+04 -1.52308e+04 -1.23735e+05 3.06928e+04 -9.30426e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -4.84092e+01 2.04150e-04 DD step 34359999 load imb.: force 1.9% Step Time Lambda 34360000 687200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13150e+03 1.18190e+04 1.27655e+01 5.64150e+01 -8.96718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42645e+04 -1.51448e+04 -1.24061e+05 3.06953e+04 -9.33660e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 8.64898e+00 1.94993e-04 DD step 34364999 load imb.: force 2.6% Step Time Lambda 34365000 687300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91206e+03 1.18411e+04 2.12620e+01 6.52422e+01 -8.98683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37699e+04 -1.49982e+04 -1.23797e+05 3.10556e+04 -9.27411e+04 Temperature Pressure (bar) Constr. rmsd 3.04162e+02 -5.50921e+01 2.08882e-04 DD step 34369999 load imb.: force 3.9% Step Time Lambda 34370000 687400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97461e+03 1.18575e+04 2.00043e+01 7.05808e+01 -8.91779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39793e+04 -1.50474e+04 -1.23282e+05 3.04050e+04 -9.28770e+04 Temperature Pressure (bar) Constr. rmsd 2.97790e+02 5.55041e+01 1.88903e-04 DD step 34374999 load imb.: force 2.6% Step Time Lambda 34375000 687500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12147e+03 1.19879e+04 7.14397e+00 5.60298e+01 -8.95380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37980e+04 -1.50058e+04 -1.23169e+05 3.06359e+04 -9.25334e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -5.72002e+01 1.94730e-04 DD step 34379999 load imb.: force 2.8% Step Time Lambda 34380000 687600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07256e+03 1.17496e+04 2.88379e+01 7.08884e+01 -8.87993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40044e+04 -1.50140e+04 -1.22896e+05 3.04388e+04 -9.24569e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 6.71268e+00 1.98169e-04 DD step 34384999 load imb.: force 2.6% Step Time Lambda 34385000 687700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04975e+03 1.18291e+04 1.93302e+01 4.79937e+01 -8.95934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39146e+04 -1.50098e+04 -1.23572e+05 3.11550e+04 -9.24166e+04 Temperature Pressure (bar) Constr. rmsd 3.05135e+02 1.05281e+01 2.06232e-04 DD step 34389999 load imb.: force 2.6% Step Time Lambda 34390000 687800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13805e+03 1.20924e+04 1.36721e+01 6.20262e+01 -8.92122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47534e+04 -1.50130e+04 -1.23672e+05 3.02483e+04 -9.34241e+04 Temperature Pressure (bar) Constr. rmsd 2.96255e+02 2.06547e+01 1.91962e-04 DD step 34394999 load imb.: force 3.1% Step Time Lambda 34395000 687900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93477e+03 1.19639e+04 9.41555e+00 5.88721e+01 -8.94382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38871e+04 -1.49322e+04 -1.23290e+05 3.10234e+04 -9.22671e+04 Temperature Pressure (bar) Constr. rmsd 3.03847e+02 7.13319e+01 1.94887e-04 DD step 34399999 load imb.: force 2.1% Step Time Lambda 34400000 688000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91946e+03 1.16800e+04 1.88118e+01 4.64794e+01 -8.92679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36277e+04 -1.49764e+04 -1.23207e+05 3.04281e+04 -9.27792e+04 Temperature Pressure (bar) Constr. rmsd 2.98016e+02 -7.82666e+01 2.03353e-04 DD step 34404999 load imb.: force 1.5% Step Time Lambda 34405000 688100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99568e+03 1.16679e+04 1.55188e+01 6.59590e+01 -8.91646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40014e+04 -1.49661e+04 -1.23387e+05 3.04323e+04 -9.29548e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 4.45528e+01 1.83704e-04 DD step 34409999 load imb.: force 1.7% Step Time Lambda 34410000 688200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17678e+03 1.20373e+04 1.24186e+01 3.78135e+01 -8.93526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40103e+04 -1.50231e+04 -1.23122e+05 3.07474e+04 -9.23742e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 -1.43757e+01 2.04297e-04 DD step 34414999 load imb.: force 2.7% Step Time Lambda 34415000 688300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06795e+03 1.18804e+04 1.50442e+01 5.92982e+01 -8.95829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38751e+04 -1.49328e+04 -1.23368e+05 3.09186e+04 -9.24496e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 -2.04892e+01 2.11969e-04 DD step 34419999 load imb.: force 2.0% Step Time Lambda 34420000 688400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87760e+03 1.19685e+04 2.54406e+01 5.46872e+01 -8.98480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45945e+04 -1.51338e+04 -1.24650e+05 3.09842e+04 -9.36658e+04 Temperature Pressure (bar) Constr. rmsd 3.03463e+02 9.55509e+00 2.09424e-04 DD step 34424999 load imb.: force 3.4% Step Time Lambda 34425000 688500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22797e+03 1.18246e+04 3.52831e+01 5.71472e+01 -8.90310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42211e+04 -1.48588e+04 -1.22966e+05 3.06546e+04 -9.23112e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 1.32802e+02 2.05867e-04 DD step 34429999 load imb.: force 3.8% Step Time Lambda 34430000 688600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99105e+03 1.19448e+04 1.88820e+01 6.72569e+01 -8.90248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41856e+04 -1.50444e+04 -1.23233e+05 3.05239e+04 -9.27089e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 -5.69332e+01 1.85820e-04 DD step 34434999 load imb.: force 1.5% Step Time Lambda 34435000 688700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09118e+03 1.16674e+04 1.20648e+01 5.53016e+01 -8.96925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36395e+04 -1.49347e+04 -1.23441e+05 3.05282e+04 -9.29126e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 -5.63047e+01 1.98518e-04 DD step 34439999 load imb.: force 1.5% Step Time Lambda 34440000 688800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04033e+03 1.21212e+04 2.32318e+01 5.73974e+01 -8.95194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37935e+04 -1.50864e+04 -1.23157e+05 3.09300e+04 -9.22271e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 -8.39865e+01 1.94263e-04 DD step 34444999 load imb.: force 2.1% Step Time Lambda 34445000 688900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97610e+03 1.20239e+04 1.13388e+01 7.50944e+01 -8.91866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42200e+04 -1.50709e+04 -1.23391e+05 3.08269e+04 -9.25641e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 -5.44462e+01 1.91508e-04 DD step 34449999 load imb.: force 2.4% Step Time Lambda 34450000 689000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87942e+03 1.19289e+04 9.75617e+00 5.16429e+01 -8.89308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40099e+04 -1.49164e+04 -1.22987e+05 3.06173e+04 -9.23700e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 -1.32593e+01 1.97054e-04 DD step 34454999 load imb.: force 1.9% Step Time Lambda 34455000 689100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99051e+03 1.18124e+04 2.62303e+01 3.91737e+01 -8.92956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33748e+04 -1.49420e+04 -1.22744e+05 3.02285e+04 -9.25155e+04 Temperature Pressure (bar) Constr. rmsd 2.96061e+02 6.94795e+01 1.95072e-04 DD step 34459999 load imb.: force 1.4% Step Time Lambda 34460000 689200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99538e+03 1.19258e+04 1.52863e+01 5.89075e+01 -8.95055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39251e+04 -1.50823e+04 -1.23518e+05 3.02853e+04 -9.32322e+04 Temperature Pressure (bar) Constr. rmsd 2.96618e+02 4.16591e+01 1.90093e-04 DD step 34464999 load imb.: force 2.3% Step Time Lambda 34465000 689300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25148e+03 1.16795e+04 6.98157e+00 5.80269e+01 -8.89333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32707e+04 -1.49598e+04 -1.22168e+05 3.03799e+04 -9.17880e+04 Temperature Pressure (bar) Constr. rmsd 2.97544e+02 -3.66670e+01 1.90147e-04 DD step 34469999 load imb.: force 1.7% Step Time Lambda 34470000 689400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25920e+03 1.18391e+04 1.23752e+01 5.33556e+01 -8.98590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40729e+04 -1.50769e+04 -1.23845e+05 3.03400e+04 -9.35047e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 1.28046e+01 2.06676e-04 DD step 34474999 load imb.: force 5.2% Step Time Lambda 34475000 689500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11581e+03 1.17702e+04 1.61729e+01 6.91559e+01 -8.91098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36364e+04 -1.49786e+04 -1.22753e+05 3.04396e+04 -9.23139e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 4.85576e+01 1.95341e-04 DD step 34479999 load imb.: force 2.2% Step Time Lambda 34480000 689600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92543e+03 1.20277e+04 1.88935e+01 6.10142e+01 -8.94278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42438e+04 -1.50081e+04 -1.23647e+05 3.09123e+04 -9.27344e+04 Temperature Pressure (bar) Constr. rmsd 3.02758e+02 6.83446e+01 2.10167e-04 DD step 34484999 load imb.: force 2.3% Step Time Lambda 34485000 689700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79750e+03 1.17890e+04 1.85293e+01 7.22723e+01 -8.93973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39187e+04 -1.48568e+04 -1.23496e+05 3.09048e+04 -9.25907e+04 Temperature Pressure (bar) Constr. rmsd 3.02685e+02 -5.70400e+00 2.15889e-04 DD step 34489999 load imb.: force 1.7% Step Time Lambda 34490000 689800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20234e+03 1.19791e+04 8.74625e+00 8.37134e+01 -8.99847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37411e+04 -1.50008e+04 -1.23453e+05 3.05659e+04 -9.28868e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 4.44390e+00 1.96393e-04 DD step 34494999 load imb.: force 2.8% Step Time Lambda 34495000 689900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03605e+03 1.17715e+04 2.31996e+01 8.91735e+01 -8.93796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38434e+04 -1.49780e+04 -1.23281e+05 3.08291e+04 -9.24521e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 1.97260e+01 1.97810e-04 DD step 34499999 load imb.: force 1.1% Step Time Lambda 34500000 690000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00642e+03 1.18217e+04 7.84390e+00 5.01480e+01 -8.95183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36807e+04 -1.50354e+04 -1.23348e+05 3.09420e+04 -9.24063e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 -7.05836e+00 1.93895e-04 DD step 34504999 load imb.: force 2.9% Step Time Lambda 34505000 690100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22271e+03 1.21083e+04 1.24229e+01 6.14139e+01 -8.88127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40180e+04 -1.51722e+04 -1.22598e+05 3.06956e+04 -9.19025e+04 Temperature Pressure (bar) Constr. rmsd 3.00636e+02 1.01125e+02 2.05493e-04 DD step 34509999 load imb.: force 3.3% Step Time Lambda 34510000 690200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11437e+03 1.19652e+04 2.57583e+01 4.27086e+01 -8.94495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38042e+04 -1.50557e+04 -1.23161e+05 3.06827e+04 -9.24787e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 -1.33957e+01 1.92063e-04 DD step 34514999 load imb.: force 1.6% Step Time Lambda 34515000 690300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08482e+03 1.18339e+04 1.59390e+01 5.45318e+01 -8.87264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42568e+04 -1.50303e+04 -1.23024e+05 3.08620e+04 -9.21623e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 4.48947e+01 2.02422e-04 DD step 34519999 load imb.: force 4.7% Step Time Lambda 34520000 690400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88714e+03 1.21371e+04 1.45108e+01 5.55660e+01 -8.92764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39112e+04 -1.50980e+04 -1.23191e+05 3.04028e+04 -9.27886e+04 Temperature Pressure (bar) Constr. rmsd 2.97768e+02 9.13768e+01 1.93238e-04 DD step 34524999 load imb.: force 2.4% Step Time Lambda 34525000 690500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96499e+03 1.19331e+04 1.63848e+01 6.29504e+01 -8.91211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38745e+04 -1.50866e+04 -1.23105e+05 3.08296e+04 -9.22752e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -8.42416e+01 1.98105e-04 DD step 34529999 load imb.: force 1.9% Step Time Lambda 34530000 690600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09576e+03 1.19138e+04 2.19115e+01 6.58435e+01 -8.89803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43390e+04 -1.49827e+04 -1.23205e+05 3.09819e+04 -9.22229e+04 Temperature Pressure (bar) Constr. rmsd 3.03440e+02 5.21241e+01 2.00549e-04 DD step 34534999 load imb.: force 2.2% Step Time Lambda 34535000 690700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13348e+03 1.19640e+04 2.13441e+01 5.56601e+01 -8.91449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40277e+04 -1.50472e+04 -1.23045e+05 3.03314e+04 -9.27139e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 7.19367e+01 2.06482e-04 DD step 34539999 load imb.: force 1.4% Step Time Lambda 34540000 690800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85678e+03 1.21235e+04 1.20302e+01 5.67594e+01 -8.94844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39307e+04 -1.51150e+04 -1.23481e+05 3.07157e+04 -9.27654e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 7.01716e-01 2.08036e-04 Writing checkpoint, step 34543390 at Sun Mar 8 12:19:23 2015 DD step 34544999 load imb.: force 2.4% Step Time Lambda 34545000 690900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97160e+03 1.21496e+04 1.95218e+01 7.60482e+01 -8.87547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43179e+04 -1.50990e+04 -1.22955e+05 3.04380e+04 -9.25169e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 1.06015e+01 2.01655e-04 DD step 34549999 load imb.: force 2.1% Step Time Lambda 34550000 691000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99072e+03 1.18087e+04 1.41857e+01 6.18367e+01 -8.89112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37569e+04 -1.48481e+04 -1.22641e+05 3.07136e+04 -9.19273e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 5.70408e+00 1.88634e-04 DD step 34554999 load imb.: force 3.9% Step Time Lambda 34555000 691100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22631e+03 1.20055e+04 9.68428e+00 6.09300e+01 -8.89106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35123e+04 -1.51081e+04 -1.22229e+05 3.05069e+04 -9.17217e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 -8.28826e+01 1.91259e-04 DD step 34559999 load imb.: force 2.6% Step Time Lambda 34560000 691200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08055e+03 1.16554e+04 1.74943e+01 5.38017e+01 -8.93651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37071e+04 -1.49391e+04 -1.23204e+05 3.07417e+04 -9.24624e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 6.90476e+01 2.07158e-04 DD step 34564999 load imb.: force 1.6% Step Time Lambda 34565000 691300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07685e+03 1.18348e+04 1.48301e+01 5.83819e+01 -8.95307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40788e+04 -1.50586e+04 -1.23683e+05 3.06623e+04 -9.30210e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 2.19742e+01 2.05687e-04 DD step 34569999 load imb.: force 4.1% Step Time Lambda 34570000 691400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00233e+03 1.21270e+04 1.00356e+01 7.01185e+01 -8.93937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39301e+04 -1.49942e+04 -1.23109e+05 3.10476e+04 -9.20610e+04 Temperature Pressure (bar) Constr. rmsd 3.04084e+02 -4.18797e+01 2.05402e-04 DD step 34574999 load imb.: force 2.4% Step Time Lambda 34575000 691500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00055e+03 1.18362e+04 1.81084e+01 9.03205e+01 -8.90664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37637e+04 -1.50174e+04 -1.22902e+05 3.07615e+04 -9.21408e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 4.11192e+00 1.93138e-04 DD step 34579999 load imb.: force 3.2% Step Time Lambda 34580000 691600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29586e+03 1.19119e+04 1.31009e+01 5.42403e+01 -8.96002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37703e+04 -1.51828e+04 -1.23278e+05 3.08682e+04 -9.24100e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 1.22865e+01 2.09633e-04 DD step 34584999 load imb.: force 1.5% Step Time Lambda 34585000 691700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13019e+03 1.18178e+04 1.55004e+01 5.15041e+01 -8.93549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42343e+04 -1.50633e+04 -1.23638e+05 3.10490e+04 -9.25886e+04 Temperature Pressure (bar) Constr. rmsd 3.04097e+02 -2.46106e+01 1.94637e-04 DD step 34589999 load imb.: force 3.4% Step Time Lambda 34590000 691800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27783e+03 1.20509e+04 2.91036e+01 5.76882e+01 -8.89990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40303e+04 -1.51821e+04 -1.22796e+05 3.09461e+04 -9.18497e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 7.27522e+01 1.90003e-04 DD step 34594999 load imb.: force 3.8% Step Time Lambda 34595000 691900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11095e+03 1.20650e+04 2.19020e+01 5.58143e+01 -8.89348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39254e+04 -1.50880e+04 -1.22695e+05 3.02020e+04 -9.24926e+04 Temperature Pressure (bar) Constr. rmsd 2.95802e+02 -1.14596e+01 1.91729e-04 DD step 34599999 load imb.: force 2.3% Step Time Lambda 34600000 692000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09927e+03 1.19840e+04 2.06981e+01 5.30681e+01 -8.95888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35071e+04 -1.49930e+04 -1.22932e+05 3.06639e+04 -9.22679e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 4.00300e+01 1.93063e-04 DD step 34604999 load imb.: force 4.2% Step Time Lambda 34605000 692100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10843e+03 1.17229e+04 6.15150e+00 7.10530e+01 -8.90661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33615e+04 -1.48855e+04 -1.22404e+05 3.08989e+04 -9.15056e+04 Temperature Pressure (bar) Constr. rmsd 3.02627e+02 3.61294e+01 1.98078e-04 DD step 34609999 load imb.: force 3.0% Step Time Lambda 34610000 692200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13126e+03 1.18842e+04 2.18975e+01 6.16004e+01 -8.91323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42002e+04 -1.51346e+04 -1.23368e+05 3.09594e+04 -9.24087e+04 Temperature Pressure (bar) Constr. rmsd 3.03220e+02 -3.80717e+01 1.97519e-04 DD step 34614999 load imb.: force 2.7% Step Time Lambda 34615000 692300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17829e+03 1.19751e+04 2.22160e+01 6.93271e+01 -8.93769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40058e+04 -1.50725e+04 -1.23210e+05 3.00865e+04 -9.31237e+04 Temperature Pressure (bar) Constr. rmsd 2.94670e+02 -5.61750e+00 1.94606e-04 DD step 34619999 load imb.: force 1.5% Step Time Lambda 34620000 692400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13050e+03 1.18092e+04 6.77415e+00 7.19830e+01 -8.86484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34473e+04 -1.49872e+04 -1.22064e+05 3.05136e+04 -9.15508e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 2.50611e+01 1.95474e-04 DD step 34624999 load imb.: force 2.7% Step Time Lambda 34625000 692500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01970e+03 1.19456e+04 3.01628e+01 5.44603e+01 -8.94523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.50175e+04 -1.23374e+05 3.04529e+04 -9.29206e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 1.17874e+01 1.93358e-04 DD step 34629999 load imb.: force 1.5% Step Time Lambda 34630000 692600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02195e+03 1.18785e+04 2.15013e+01 4.50787e+01 -8.91437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42517e+04 -1.49211e+04 -1.23349e+05 3.06374e+04 -9.27120e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -1.98025e+01 1.92883e-04 DD step 34634999 load imb.: force 3.4% Step Time Lambda 34635000 692700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03493e+03 1.17919e+04 1.02247e+01 6.12077e+01 -8.87943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35364e+04 -1.50058e+04 -1.22438e+05 3.10922e+04 -9.13460e+04 Temperature Pressure (bar) Constr. rmsd 3.04521e+02 -3.09975e+01 1.99841e-04 DD step 34639999 load imb.: force 1.3% Step Time Lambda 34640000 692800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02252e+03 1.17401e+04 1.34016e+01 6.00065e+01 -8.95422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37799e+04 -1.50591e+04 -1.23545e+05 3.05351e+04 -9.30102e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 -7.16865e+01 2.03725e-04 DD step 34644999 load imb.: force 2.4% Step Time Lambda 34645000 692900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11570e+03 1.19641e+04 1.07626e+01 6.63608e+01 -8.96185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34194e+04 -1.49892e+04 -1.22870e+05 3.03078e+04 -9.25624e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 -7.34752e+01 2.04018e-04 DD step 34649999 load imb.: force 1.8% Step Time Lambda 34650000 693000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96214e+03 1.18493e+04 1.83419e+01 5.68721e+01 -8.91299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40868e+04 -1.49844e+04 -1.23315e+05 3.09994e+04 -9.23152e+04 Temperature Pressure (bar) Constr. rmsd 3.03611e+02 1.15603e+01 2.06872e-04 DD step 34654999 load imb.: force 3.0% Step Time Lambda 34655000 693100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16231e+03 1.20252e+04 1.64204e+01 7.26945e+01 -8.93413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44232e+04 -1.52244e+04 -1.23712e+05 3.07264e+04 -9.29858e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 -1.57684e+01 2.01730e-04 DD step 34659999 load imb.: force 2.6% Step Time Lambda 34660000 693200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00994e+03 1.17615e+04 1.37484e+01 5.19859e+01 -8.88562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43445e+04 -1.49451e+04 -1.23309e+05 3.10241e+04 -9.22846e+04 Temperature Pressure (bar) Constr. rmsd 3.03853e+02 -5.84037e+01 1.85280e-04 DD step 34664999 load imb.: force 2.6% Step Time Lambda 34665000 693300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14656e+03 1.19339e+04 8.61842e+00 7.05548e+01 -8.99832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30792e+04 -1.51190e+04 -1.23022e+05 3.07021e+04 -9.23196e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 -8.24600e+01 2.01475e-04 DD step 34669999 load imb.: force 3.9% Step Time Lambda 34670000 693400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00190e+03 1.19441e+04 1.53679e+01 6.97375e+01 -8.92906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40131e+04 -1.50863e+04 -1.23359e+05 3.08498e+04 -9.25091e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 4.38708e+01 2.07833e-04 DD step 34674999 load imb.: force 2.4% Step Time Lambda 34675000 693500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31331e+03 1.17564e+04 3.34290e+01 6.94959e+01 -8.91300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33662e+04 -1.51043e+04 -1.22428e+05 3.03455e+04 -9.20825e+04 Temperature Pressure (bar) Constr. rmsd 2.97207e+02 1.66967e+01 1.91264e-04 DD step 34679999 load imb.: force 3.9% Step Time Lambda 34680000 693600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08276e+03 1.18871e+04 1.27837e+01 5.47303e+01 -8.94329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37866e+04 -1.50293e+04 -1.23211e+05 3.06777e+04 -9.25337e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 -2.69083e+01 1.93299e-04 DD step 34684999 load imb.: force 1.7% Step Time Lambda 34685000 693700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21840e+03 1.19080e+04 1.41050e+01 4.00145e+01 -8.90437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37192e+04 -1.50009e+04 -1.22583e+05 3.04971e+04 -9.20861e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 5.14683e+00 1.86712e-04 DD step 34689999 load imb.: force 4.1% Step Time Lambda 34690000 693800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96340e+03 1.17647e+04 1.42457e+01 7.26640e+01 -8.91547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34743e+04 -1.49763e+04 -1.22790e+05 3.08041e+04 -9.19863e+04 Temperature Pressure (bar) Constr. rmsd 3.01699e+02 -7.08846e+01 1.97434e-04 DD step 34694999 load imb.: force 1.6% Step Time Lambda 34695000 693900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09212e+03 1.19931e+04 1.23449e+01 8.27996e+01 -8.88702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43161e+04 -1.50464e+04 -1.23052e+05 3.09770e+04 -9.20754e+04 Temperature Pressure (bar) Constr. rmsd 3.03392e+02 9.01717e+01 1.90984e-04 DD step 34699999 load imb.: force 2.8% Step Time Lambda 34700000 694000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89367e+03 1.17386e+04 9.22013e+00 5.24704e+01 -8.93776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37963e+04 -1.49018e+04 -1.23382e+05 3.01002e+04 -9.32815e+04 Temperature Pressure (bar) Constr. rmsd 2.94805e+02 4.32820e+01 2.00580e-04 DD step 34704999 load imb.: force 2.2% Step Time Lambda 34705000 694100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00432e+03 1.19192e+04 9.00576e+00 5.03970e+01 -8.91829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39165e+04 -1.50557e+04 -1.23172e+05 3.06963e+04 -9.24758e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 -3.89690e+01 1.99400e-04 DD step 34709999 load imb.: force 2.5% Step Time Lambda 34710000 694200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91697e+03 1.18877e+04 1.14590e+01 5.50382e+01 -8.89262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36962e+04 -1.50399e+04 -1.22791e+05 3.05387e+04 -9.22525e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 -2.44740e+01 1.92695e-04 DD step 34714999 load imb.: force 1.1% Step Time Lambda 34715000 694300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01855e+03 1.18494e+04 2.68874e+01 6.52714e+01 -8.94895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37657e+04 -1.51118e+04 -1.23407e+05 3.06890e+04 -9.27179e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -1.79406e+01 1.90914e-04 DD step 34719999 load imb.: force 1.3% Step Time Lambda 34720000 694400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06462e+03 1.20143e+04 1.79427e+01 3.97173e+01 -8.89637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41008e+04 -1.51011e+04 -1.23029e+05 3.04782e+04 -9.25509e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 -3.20623e+01 2.02526e-04 DD step 34724999 load imb.: force 3.0% Step Time Lambda 34725000 694500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01166e+03 1.20958e+04 2.05049e+01 5.55486e+01 -8.89041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36290e+04 -1.51275e+04 -1.22477e+05 3.11105e+04 -9.13666e+04 Temperature Pressure (bar) Constr. rmsd 3.04700e+02 6.09772e+01 2.00164e-04 DD step 34729999 load imb.: force 3.1% Step Time Lambda 34730000 694600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11086e+03 1.18876e+04 1.75019e+01 4.39596e+01 -8.90867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37285e+04 -1.50776e+04 -1.22833e+05 3.05359e+04 -9.22971e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 3.25652e+01 2.07005e-04 DD step 34734999 load imb.: force 2.6% Step Time Lambda 34735000 694700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10441e+03 1.20463e+04 9.91414e+00 4.25558e+01 -8.92908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44067e+04 -1.51258e+04 -1.23620e+05 3.07689e+04 -9.28512e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 6.14850e+00 1.90831e-04 DD step 34739999 load imb.: force 2.6% Step Time Lambda 34740000 694800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00657e+03 1.16985e+04 1.78370e+01 5.54162e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32146e+04 -1.47903e+04 -1.22586e+05 3.07676e+04 -9.18187e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 -4.86423e+01 1.95722e-04 Writing checkpoint, step 34743110 at Sun Mar 8 12:34:23 2015 DD step 34744999 load imb.: force 2.5% Step Time Lambda 34745000 694900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97141e+03 1.20266e+04 3.00783e+01 6.91981e+01 -8.91817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44644e+04 -1.49347e+04 -1.23483e+05 3.05293e+04 -9.29542e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 7.29451e+01 1.98612e-04 DD step 34749999 load imb.: force 3.5% Step Time Lambda 34750000 695000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93790e+03 1.17813e+04 1.24477e+01 6.12497e+01 -8.90549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39428e+04 -1.48799e+04 -1.23085e+05 3.09730e+04 -9.21117e+04 Temperature Pressure (bar) Constr. rmsd 3.03353e+02 1.21268e+02 1.90937e-04 DD step 34754999 load imb.: force 3.2% Step Time Lambda 34755000 695100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92456e+03 1.20320e+04 8.97475e+00 6.27932e+01 -8.95697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38700e+04 -1.51427e+04 -1.23554e+05 3.05357e+04 -9.30184e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -2.43317e+01 1.95020e-04 DD step 34759999 load imb.: force 3.9% Step Time Lambda 34760000 695200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05872e+03 1.21278e+04 2.35812e+01 6.25584e+01 -8.93913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40413e+04 -1.50938e+04 -1.23254e+05 3.08699e+04 -9.23838e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 7.71672e+01 2.07274e-04 DD step 34764999 load imb.: force 3.6% Step Time Lambda 34765000 695300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06930e+03 1.21143e+04 1.97402e+01 4.84492e+01 -8.91793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38694e+04 -1.50779e+04 -1.22875e+05 3.06360e+04 -9.22388e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 2.70611e+01 1.97393e-04 DD step 34769999 load imb.: force 2.8% Step Time Lambda 34770000 695400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90535e+03 1.19013e+04 2.40732e+01 7.64955e+01 -8.98781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44435e+04 -1.50253e+04 -1.24440e+05 3.01374e+04 -9.43023e+04 Temperature Pressure (bar) Constr. rmsd 2.95169e+02 2.45355e+01 1.87565e-04 DD step 34774999 load imb.: force 1.7% Step Time Lambda 34775000 695500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03423e+03 1.18619e+04 1.99258e+01 6.79965e+01 -8.97401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34779e+04 -1.50730e+04 -1.23307e+05 3.03979e+04 -9.29091e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 -3.04592e+01 2.00128e-04 DD step 34779999 load imb.: force 2.6% Step Time Lambda 34780000 695600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99386e+03 1.19309e+04 1.42281e+01 7.30300e+01 -8.88123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.50689e+04 -1.23417e+05 3.05900e+04 -9.28270e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 -2.32560e+00 1.99044e-04 DD step 34784999 load imb.: force 2.0% Step Time Lambda 34785000 695700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01689e+03 1.18076e+04 1.07785e+01 5.18657e+01 -8.89667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33563e+04 -1.49602e+04 -1.22396e+05 3.04035e+04 -9.19926e+04 Temperature Pressure (bar) Constr. rmsd 2.97775e+02 -6.67322e-01 1.98199e-04 DD step 34789999 load imb.: force 2.8% Step Time Lambda 34790000 695800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20435e+03 1.19621e+04 1.93381e+01 8.60416e+01 -8.95494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46514e+04 -1.50936e+04 -1.24023e+05 3.09081e+04 -9.31146e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 1.04488e+02 1.92077e-04 DD step 34794999 load imb.: force 2.9% Step Time Lambda 34795000 695900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05252e+03 1.19887e+04 1.52933e+01 5.74990e+01 -8.94788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.51343e+04 -1.24033e+05 3.11547e+04 -9.28786e+04 Temperature Pressure (bar) Constr. rmsd 3.05132e+02 -6.04011e+01 1.98223e-04 DD step 34799999 load imb.: force 2.6% Step Time Lambda 34800000 696000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18582e+03 1.18049e+04 8.13089e+00 6.80037e+01 -8.91770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38460e+04 -1.50085e+04 -1.22965e+05 3.12483e+04 -9.17163e+04 Temperature Pressure (bar) Constr. rmsd 3.06049e+02 2.44530e+01 2.03369e-04 DD step 34804999 load imb.: force 2.3% Step Time Lambda 34805000 696100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02513e+03 1.20413e+04 6.46927e+00 5.95366e+01 -8.94254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36044e+04 -1.49443e+04 -1.22842e+05 3.07155e+04 -9.21262e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -2.01403e+01 2.14765e-04 DD step 34809999 load imb.: force 4.1% Step Time Lambda 34810000 696200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92473e+03 1.19484e+04 5.48710e+00 5.78352e+01 -8.93820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40046e+04 -1.50583e+04 -1.23509e+05 3.08699e+04 -9.26386e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 5.74097e-01 1.92470e-04 DD step 34814999 load imb.: force 2.9% Step Time Lambda 34815000 696300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99425e+03 1.20233e+04 9.49433e+00 5.31286e+01 -8.92068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39906e+04 -1.50090e+04 -1.23126e+05 3.01959e+04 -9.29303e+04 Temperature Pressure (bar) Constr. rmsd 2.95742e+02 1.47524e+02 1.98106e-04 DD step 34819999 load imb.: force 2.3% Step Time Lambda 34820000 696400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90213e+03 1.18419e+04 2.77908e+01 7.56836e+01 -8.87431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36363e+04 -1.48354e+04 -1.22367e+05 3.05296e+04 -9.18377e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 -5.04203e+01 1.95595e-04 DD step 34824999 load imb.: force 3.6% Step Time Lambda 34825000 696500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84638e+03 1.18330e+04 2.46403e+01 6.66988e+01 -8.91731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33778e+04 -1.49111e+04 -1.22691e+05 3.06499e+04 -9.20414e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 -2.68389e+01 1.92950e-04 DD step 34829999 load imb.: force 2.9% Step Time Lambda 34830000 696600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90420e+03 1.19951e+04 1.67204e+01 4.20628e+01 -8.91739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35293e+04 -1.50143e+04 -1.22759e+05 3.06360e+04 -9.21234e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -1.29241e+02 1.95274e-04 DD step 34834999 load imb.: force 2.2% Step Time Lambda 34835000 696700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03881e+03 1.18103e+04 1.71532e+01 6.86276e+01 -8.89211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36228e+04 -1.48263e+04 -1.22435e+05 3.10769e+04 -9.13584e+04 Temperature Pressure (bar) Constr. rmsd 3.04370e+02 -4.87208e+00 1.85364e-04 DD step 34839999 load imb.: force 1.8% Step Time Lambda 34840000 696800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96042e+03 1.19377e+04 1.20868e+01 5.49096e+01 -8.93523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41335e+04 -1.49518e+04 -1.23472e+05 3.06852e+04 -9.27872e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 2.85870e+01 1.97795e-04 DD step 34844999 load imb.: force 3.0% Step Time Lambda 34845000 696900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12339e+03 1.19003e+04 1.31587e+01 5.81197e+01 -8.95887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36822e+04 -1.50550e+04 -1.23231e+05 3.08721e+04 -9.23588e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 2.82970e+00 2.01458e-04 DD step 34849999 load imb.: force 2.8% Step Time Lambda 34850000 697000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04118e+03 1.20156e+04 5.73357e+00 4.81727e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41535e+04 -1.50337e+04 -1.23288e+05 3.08384e+04 -9.24500e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 -6.81661e+01 1.98767e-04 DD step 34854999 load imb.: force 3.4% Step Time Lambda 34855000 697100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12747e+03 1.17399e+04 9.69287e+00 6.10983e+01 -8.94552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38469e+04 -1.48974e+04 -1.23261e+05 3.09022e+04 -9.23591e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 -8.56548e-01 1.91711e-04 DD step 34859999 load imb.: force 2.9% Step Time Lambda 34860000 697200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15300e+03 1.19736e+04 1.55944e+01 3.98812e+01 -8.89174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44521e+04 -1.51232e+04 -1.23311e+05 3.02170e+04 -9.30937e+04 Temperature Pressure (bar) Constr. rmsd 2.95948e+02 -1.87078e+01 1.98206e-04 DD step 34864999 load imb.: force 2.7% Step Time Lambda 34865000 697300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06308e+03 1.18188e+04 1.49797e+01 5.46879e+01 -8.92628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39212e+04 -1.49719e+04 -1.23204e+05 3.02312e+04 -9.29732e+04 Temperature Pressure (bar) Constr. rmsd 2.96088e+02 -6.97684e+01 1.92042e-04 DD step 34869999 load imb.: force 2.9% Step Time Lambda 34870000 697400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30009e+03 1.16741e+04 2.05595e+01 7.86094e+01 -8.94061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32962e+04 -1.50953e+04 -1.22724e+05 3.08644e+04 -9.18599e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 -2.28929e+01 1.94249e-04 DD step 34874999 load imb.: force 4.1% Step Time Lambda 34875000 697500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14746e+03 1.19255e+04 1.43689e+01 4.42080e+01 -8.89485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42365e+04 -1.50563e+04 -1.23110e+05 3.04700e+04 -9.26398e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 2.91444e+01 1.93345e-04 DD step 34879999 load imb.: force 5.0% Step Time Lambda 34880000 697600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13532e+03 1.20144e+04 1.91925e+01 7.93585e+01 -8.91041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36392e+04 -1.51003e+04 -1.22595e+05 3.07172e+04 -9.18782e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 1.23028e+01 1.95550e-04 DD step 34884999 load imb.: force 3.1% Step Time Lambda 34885000 697700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10250e+03 1.18412e+04 1.94239e+01 5.32224e+01 -8.96386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43988e+04 -1.49677e+04 -1.23989e+05 3.07345e+04 -9.32543e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -4.06993e+01 1.92499e-04 DD step 34889999 load imb.: force 4.5% Step Time Lambda 34890000 697800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11997e+03 1.18463e+04 1.43632e+01 6.58959e+01 -8.86697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39068e+04 -1.49642e+04 -1.22494e+05 3.04154e+04 -9.20787e+04 Temperature Pressure (bar) Constr. rmsd 2.97892e+02 -4.68496e+01 1.88483e-04 DD step 34894999 load imb.: force 4.1% Step Time Lambda 34895000 697900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24739e+03 1.22388e+04 2.85934e+01 7.80303e+01 -8.97327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42508e+04 -1.52435e+04 -1.23634e+05 3.06873e+04 -9.29470e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -6.09102e+01 2.10256e-04 DD step 34899999 load imb.: force 4.7% Step Time Lambda 34900000 698000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10875e+03 1.18389e+04 2.13249e+01 5.60491e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39085e+04 -1.50503e+04 -1.23294e+05 3.08542e+04 -9.24393e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 7.55821e+01 2.00778e-04 DD step 34904999 load imb.: force 1.9% Step Time Lambda 34905000 698100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25098e+03 1.19746e+04 1.04029e+01 6.14241e+01 -8.97330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41097e+04 -1.50263e+04 -1.23572e+05 3.04529e+04 -9.31186e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 2.90764e+01 1.86515e-04 DD step 34909999 load imb.: force 3.3% Step Time Lambda 34910000 698200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10988e+03 1.18421e+04 1.49480e+01 6.27963e+01 -8.93852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35964e+04 -1.50036e+04 -1.22956e+05 3.05459e+04 -9.24096e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 -6.40658e+01 2.02975e-04 DD step 34914999 load imb.: force 4.0% Step Time Lambda 34915000 698300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09948e+03 1.19043e+04 3.29235e+01 5.35839e+01 -8.91505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40888e+04 -1.50554e+04 -1.23204e+05 3.05156e+04 -9.26888e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 1.03217e+02 2.07377e-04 DD step 34919999 load imb.: force 3.0% Step Time Lambda 34920000 698400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96707e+03 1.17807e+04 1.20127e+01 7.51908e+01 -8.96315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34774e+04 -1.49075e+04 -1.23181e+05 3.06657e+04 -9.25157e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 -1.02282e+01 1.87040e-04 DD step 34924999 load imb.: force 3.4% Step Time Lambda 34925000 698500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94223e+03 1.19914e+04 8.81828e+00 5.65003e+01 -8.89312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39117e+04 -1.50594e+04 -1.22903e+05 3.02204e+04 -9.26829e+04 Temperature Pressure (bar) Constr. rmsd 2.95982e+02 5.02241e+01 2.00003e-04 DD step 34929999 load imb.: force 2.9% Step Time Lambda 34930000 698600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20111e+03 1.18621e+04 1.14421e+01 4.23887e+01 -8.97519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38152e+04 -1.52221e+04 -1.23672e+05 3.07044e+04 -9.29678e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 -6.94499e-01 2.05888e-04 DD step 34934999 load imb.: force 1.2% Step Time Lambda 34935000 698700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02096e+03 1.19280e+04 1.55669e+01 5.64451e+01 -8.90169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41145e+04 -1.49510e+04 -1.23061e+05 3.05353e+04 -9.25261e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 -2.38665e+00 1.97320e-04 DD step 34939999 load imb.: force 2.3% Step Time Lambda 34940000 698800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11974e+03 1.17394e+04 1.86674e+01 6.08934e+01 -8.86729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42181e+04 -1.50003e+04 -1.22953e+05 3.06438e+04 -9.23088e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 -5.90521e+01 2.10233e-04 Writing checkpoint, step 34942680 at Sun Mar 8 12:49:23 2015 DD step 34944999 load imb.: force 2.3% Step Time Lambda 34945000 698900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02858e+03 1.19410e+04 1.57279e+01 8.56435e+01 -8.88856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45667e+04 -1.49969e+04 -1.23378e+05 3.01294e+04 -9.32489e+04 Temperature Pressure (bar) Constr. rmsd 2.95091e+02 1.80262e+01 1.93897e-04 DD step 34949999 load imb.: force 2.1% Step Time Lambda 34950000 699000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11661e+03 1.18795e+04 1.98023e+01 4.48287e+01 -8.99490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39124e+04 -1.49294e+04 -1.23730e+05 3.11432e+04 -9.25868e+04 Temperature Pressure (bar) Constr. rmsd 3.05020e+02 -8.55608e+00 2.00930e-04 DD step 34954999 load imb.: force 1.2% Step Time Lambda 34955000 699100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01495e+03 1.19791e+04 1.60739e+01 6.29400e+01 -8.93976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.50701e+04 -1.24109e+05 3.06560e+04 -9.34534e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 -4.17849e+01 1.91368e-04 DD step 34959999 load imb.: force 1.9% Step Time Lambda 34960000 699200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03564e+03 1.19745e+04 1.38056e+01 5.64954e+01 -8.94558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41037e+04 -1.51586e+04 -1.23638e+05 3.06233e+04 -9.30144e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 -7.33393e+01 2.00037e-04 DD step 34964999 load imb.: force 4.2% Step Time Lambda 34965000 699300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97309e+03 1.18723e+04 1.80119e+01 7.71708e+01 -8.88789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37412e+04 -1.51129e+04 -1.22792e+05 3.06180e+04 -9.21744e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 8.17601e+00 1.95783e-04 DD step 34969999 load imb.: force 2.3% Step Time Lambda 34970000 699400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04880e+03 1.18001e+04 1.34940e+01 6.26099e+01 -8.95726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39346e+04 -1.50512e+04 -1.23633e+05 3.12008e+04 -9.24326e+04 Temperature Pressure (bar) Constr. rmsd 3.05584e+02 -6.05200e+01 1.98317e-04 DD step 34974999 load imb.: force 2.2% Step Time Lambda 34975000 699500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15060e+03 1.18796e+04 2.00505e+01 5.34161e+01 -8.94449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34756e+04 -1.50690e+04 -1.22886e+05 3.07602e+04 -9.21255e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 -7.93589e+00 1.95355e-04 DD step 34979999 load imb.: force 2.5% Step Time Lambda 34980000 699600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95806e+03 1.16759e+04 1.58931e+01 6.56782e+01 -8.96925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37276e+04 -1.49205e+04 -1.23625e+05 3.01977e+04 -9.34274e+04 Temperature Pressure (bar) Constr. rmsd 2.95759e+02 -1.15279e+01 2.02860e-04 DD step 34984999 load imb.: force 4.2% Step Time Lambda 34985000 699700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02168e+03 1.18128e+04 2.07266e+01 6.79257e+01 -8.97171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39011e+04 -1.49696e+04 -1.23665e+05 3.04350e+04 -9.32297e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 2.40585e+01 1.94119e-04 DD step 34989999 load imb.: force 2.7% Step Time Lambda 34990000 699800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06383e+03 1.20327e+04 2.01966e+01 4.92916e+01 -8.93427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39550e+04 -1.49618e+04 -1.23094e+05 3.04763e+04 -9.26172e+04 Temperature Pressure (bar) Constr. rmsd 2.98489e+02 -5.24524e+01 1.96451e-04 DD step 34994999 load imb.: force 3.7% Step Time Lambda 34995000 699900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89683e+03 1.20278e+04 2.83800e+01 6.36503e+01 -8.97922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38745e+04 -1.50985e+04 -1.23748e+05 3.12530e+04 -9.24955e+04 Temperature Pressure (bar) Constr. rmsd 3.06095e+02 -5.07587e+01 1.95092e-04 DD step 34999999 load imb.: force 3.5% Step Time Lambda 35000000 700000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02396e+03 1.18923e+04 1.55534e+01 4.66071e+01 -8.93994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37183e+04 -1.48712e+04 -1.23011e+05 3.06880e+04 -9.23226e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 -4.98012e+01 1.93783e-04 DD step 35004999 load imb.: force 1.5% Step Time Lambda 35005000 700100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02789e+03 1.20618e+04 7.23230e+00 4.88470e+01 -8.91677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.52966e+04 -1.24042e+05 3.09071e+04 -9.31345e+04 Temperature Pressure (bar) Constr. rmsd 3.02707e+02 1.76364e+02 2.02923e-04 DD step 35009999 load imb.: force 2.7% Step Time Lambda 35010000 700200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90488e+03 1.20150e+04 1.61405e+01 6.66211e+01 -8.91646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40169e+04 -1.50265e+04 -1.23205e+05 3.07114e+04 -9.24939e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -1.69216e+02 2.03747e-04 DD step 35014999 load imb.: force 2.8% Step Time Lambda 35015000 700300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12395e+03 1.18684e+04 1.28009e+01 6.30503e+01 -8.98303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39756e+04 -1.51287e+04 -1.23866e+05 3.07488e+04 -9.31175e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 4.31996e+01 1.99459e-04 DD step 35019999 load imb.: force 2.1% Step Time Lambda 35020000 700400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10636e+03 1.21193e+04 2.62799e+01 6.52949e+01 -8.95334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37686e+04 -1.50769e+04 -1.23062e+05 3.11991e+04 -9.18625e+04 Temperature Pressure (bar) Constr. rmsd 3.05568e+02 -7.05228e+01 2.04031e-04 DD step 35024999 load imb.: force 2.9% Step Time Lambda 35025000 700500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02042e+03 1.18476e+04 1.99077e+01 4.58279e+01 -8.92822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42877e+04 -1.51793e+04 -1.23815e+05 3.08137e+04 -9.30018e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 -4.15538e+01 2.06472e-04 DD step 35029999 load imb.: force 6.7% Step Time Lambda 35030000 700600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95068e+03 1.19306e+04 1.42670e+01 6.07719e+01 -8.95068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.50151e+04 -1.23570e+05 3.03444e+04 -9.32259e+04 Temperature Pressure (bar) Constr. rmsd 2.97197e+02 -1.18661e+02 2.09386e-04 DD step 35034999 load imb.: force 3.0% Step Time Lambda 35035000 700700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16806e+03 1.18062e+04 1.85483e+01 4.53844e+01 -8.90480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33666e+04 -1.49437e+04 -1.22320e+05 3.07144e+04 -9.16056e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 8.06511e+01 1.95174e-04 DD step 35039999 load imb.: force 3.4% Step Time Lambda 35040000 700800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09562e+03 1.18062e+04 1.25672e+01 6.27941e+01 -8.89702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35991e+04 -1.48886e+04 -1.22481e+05 3.03305e+04 -9.21503e+04 Temperature Pressure (bar) Constr. rmsd 2.97060e+02 -4.53514e+01 1.96082e-04 DD step 35044999 load imb.: force 2.2% Step Time Lambda 35045000 700900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05709e+03 1.19666e+04 2.17542e+01 5.70566e+01 -8.94548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36534e+04 -1.50483e+04 -1.23054e+05 3.07455e+04 -9.23085e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 -1.02307e+01 1.95245e-04 DD step 35049999 load imb.: force 3.1% Step Time Lambda 35050000 701000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01150e+03 1.18088e+04 2.20089e+01 6.26987e+01 -8.93330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35026e+04 -1.50008e+04 -1.22931e+05 3.08131e+04 -9.21182e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 -8.21677e+01 1.96172e-04 DD step 35054999 load imb.: force 2.3% Step Time Lambda 35055000 701100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93857e+03 1.21665e+04 7.70575e+00 6.42345e+01 -8.93981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38272e+04 -1.49885e+04 -1.23037e+05 3.06024e+04 -9.24344e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 -4.35263e+01 1.80797e-04 DD step 35059999 load imb.: force 2.1% Step Time Lambda 35060000 701200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87788e+03 1.18821e+04 2.75264e+01 4.19974e+01 -8.89927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43304e+04 -1.49753e+04 -1.23469e+05 3.05112e+04 -9.29577e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 1.32304e+01 1.98404e-04 DD step 35064999 load imb.: force 1.8% Step Time Lambda 35065000 701300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19278e+03 1.20371e+04 1.12874e+01 4.70330e+01 -8.87915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40546e+04 -1.51888e+04 -1.22747e+05 3.00287e+04 -9.27180e+04 Temperature Pressure (bar) Constr. rmsd 2.94104e+02 4.36394e+01 1.97138e-04 DD step 35069999 load imb.: force 2.5% Step Time Lambda 35070000 701400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94301e+03 1.20279e+04 1.03449e+01 5.33030e+01 -8.98179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41081e+04 -1.51766e+04 -1.24068e+05 3.03750e+04 -9.36931e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 8.82984e+01 1.88101e-04 DD step 35074999 load imb.: force 0.6% Step Time Lambda 35075000 701500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00091e+03 1.17527e+04 1.37458e+01 5.21862e+01 -8.91244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37665e+04 -1.48957e+04 -1.22967e+05 3.07440e+04 -9.22231e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 9.46513e+01 2.02401e-04 DD step 35079999 load imb.: force 2.4% Step Time Lambda 35080000 701600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08185e+03 1.18442e+04 2.56710e+01 7.15708e+01 -9.01574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34873e+04 -1.50209e+04 -1.23642e+05 3.07323e+04 -9.29100e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 -3.62732e+01 2.00608e-04 DD step 35084999 load imb.: force 1.6% Step Time Lambda 35085000 701700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04638e+03 1.17027e+04 1.55986e+01 6.23090e+01 -8.89734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39414e+04 -1.49391e+04 -1.23027e+05 3.12595e+04 -9.17674e+04 Temperature Pressure (bar) Constr. rmsd 3.06159e+02 -5.27009e+01 1.98324e-04 DD step 35089999 load imb.: force 2.7% Step Time Lambda 35090000 701800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.67194e+03 1.19741e+04 1.62808e+01 6.53714e+01 -8.94673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38106e+04 -1.48842e+04 -1.23435e+05 3.06663e+04 -9.27682e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 3.97083e+01 2.05009e-04 DD step 35094999 load imb.: force 2.4% Step Time Lambda 35095000 701900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08338e+03 1.20890e+04 2.95684e+01 5.83214e+01 -8.86519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38552e+04 -1.51794e+04 -1.22426e+05 3.10394e+04 -9.13869e+04 Temperature Pressure (bar) Constr. rmsd 3.04004e+02 -4.97636e+01 1.96211e-04 DD step 35099999 load imb.: force 1.1% Step Time Lambda 35100000 702000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93163e+03 1.18395e+04 1.33155e+01 7.63409e+01 -8.92160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42872e+04 -1.49776e+04 -1.23620e+05 3.07233e+04 -9.28968e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -4.89942e+01 1.96013e-04 DD step 35104999 load imb.: force 3.5% Step Time Lambda 35105000 702100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22666e+03 1.17907e+04 2.57448e+01 7.10323e+01 -8.89724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40995e+04 -1.50404e+04 -1.22998e+05 3.04516e+04 -9.25466e+04 Temperature Pressure (bar) Constr. rmsd 2.98246e+02 1.03758e+01 1.95847e-04 DD step 35109999 load imb.: force 1.2% Step Time Lambda 35110000 702200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27218e+03 1.20371e+04 1.93292e+01 8.41488e+01 -8.91579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45171e+04 -1.51420e+04 -1.23404e+05 3.08725e+04 -9.25318e+04 Temperature Pressure (bar) Constr. rmsd 3.02368e+02 -2.64659e+01 1.99132e-04 DD step 35114999 load imb.: force 1.6% Step Time Lambda 35115000 702300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75281e+03 1.19830e+04 2.72731e+01 6.06002e+01 -8.90860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38777e+04 -1.49110e+04 -1.23051e+05 3.06288e+04 -9.24222e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 3.86618e+01 1.92475e-04 DD step 35119999 load imb.: force 1.5% Step Time Lambda 35120000 702400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93996e+03 1.19573e+04 1.39309e+01 6.98501e+01 -8.92643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38306e+04 -1.49972e+04 -1.23111e+05 3.04878e+04 -9.26233e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 2.67245e+01 1.93872e-04 DD step 35124999 load imb.: force 1.4% Step Time Lambda 35125000 702500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09165e+03 1.19863e+04 1.46875e+01 5.24611e+01 -8.93863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36543e+04 -1.51069e+04 -1.23002e+05 3.06637e+04 -9.23387e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 -8.39656e+01 1.97799e-04 DD step 35129999 load imb.: force 2.9% Step Time Lambda 35130000 702600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02431e+03 1.17551e+04 2.34271e+01 5.76196e+01 -8.89068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41218e+04 -1.49436e+04 -1.23112e+05 3.07002e+04 -9.24116e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 8.33320e+00 1.94901e-04 DD step 35134999 load imb.: force 2.2% Step Time Lambda 35135000 702700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96207e+03 1.20364e+04 7.54431e+00 4.63396e+01 -8.91643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34933e+04 -1.49065e+04 -1.22512e+05 3.08478e+04 -9.16639e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 7.43185e+01 1.91967e-04 DD step 35139999 load imb.: force 3.0% Step Time Lambda 35140000 702800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11000e+03 1.19592e+04 1.45538e+01 5.91892e+01 -8.94244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36893e+04 -1.49515e+04 -1.22922e+05 3.06857e+04 -9.22366e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 -4.89560e+01 1.99037e-04 Writing checkpoint, step 35142305 at Sun Mar 8 13:04:23 2015 DD step 35144999 load imb.: force 1.7% Step Time Lambda 35145000 702900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08257e+03 1.18728e+04 1.29865e+01 5.04692e+01 -8.99702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38481e+04 -1.49752e+04 -1.23775e+05 3.02732e+04 -9.35014e+04 Temperature Pressure (bar) Constr. rmsd 2.96499e+02 -3.85445e+01 1.92629e-04 DD step 35149999 load imb.: force 2.1% Step Time Lambda 35150000 703000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18561e+03 1.17740e+04 2.13275e+01 5.80257e+01 -8.96797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39369e+04 -1.50819e+04 -1.23660e+05 3.06084e+04 -9.30512e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 2.51976e+01 1.81585e-04 DD step 35154999 load imb.: force 4.6% Step Time Lambda 35155000 703100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97283e+03 1.20603e+04 2.86787e+01 6.82032e+01 -8.91279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44757e+04 -1.52101e+04 -1.23684e+05 3.00693e+04 -9.36144e+04 Temperature Pressure (bar) Constr. rmsd 2.94502e+02 1.02998e+02 1.94185e-04 DD step 35159999 load imb.: force 2.4% Step Time Lambda 35160000 703200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90471e+03 1.17559e+04 1.27949e+01 3.87587e+01 -8.89903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39463e+04 -1.49852e+04 -1.23210e+05 3.03063e+04 -9.29032e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 2.37558e+01 1.96644e-04 DD step 35164999 load imb.: force 2.7% Step Time Lambda 35165000 703300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07285e+03 1.18616e+04 2.19553e+01 6.44739e+01 -8.97336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39363e+04 -1.50508e+04 -1.23700e+05 3.09325e+04 -9.27672e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 7.49647e+01 2.07581e-04 DD step 35169999 load imb.: force 2.9% Step Time Lambda 35170000 703400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09311e+03 1.18775e+04 2.11910e+01 5.87659e+01 -8.94287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40580e+04 -1.50754e+04 -1.23512e+05 3.10524e+04 -9.24591e+04 Temperature Pressure (bar) Constr. rmsd 3.04130e+02 5.54537e+01 1.95011e-04 DD step 35174999 load imb.: force 2.2% Step Time Lambda 35175000 703500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97436e+03 1.18533e+04 2.92448e+01 4.32375e+01 -8.84743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37253e+04 -1.49136e+04 -1.22213e+05 2.99831e+04 -9.22300e+04 Temperature Pressure (bar) Constr. rmsd 2.93658e+02 5.50038e+00 2.03341e-04 DD step 35179999 load imb.: force 3.8% Step Time Lambda 35180000 703600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19826e+03 1.20356e+04 2.11640e+01 6.29957e+01 -8.95758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38480e+04 -1.51209e+04 -1.23227e+05 3.08302e+04 -9.23965e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 1.04572e+00 2.04895e-04 DD step 35184999 load imb.: force 1.6% Step Time Lambda 35185000 703700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08387e+03 1.16658e+04 8.21962e+00 4.32583e+01 -8.93743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40523e+04 -1.48574e+04 -1.23483e+05 3.07431e+04 -9.27398e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 1.22411e+02 1.99519e-04 DD step 35189999 load imb.: force 4.1% Step Time Lambda 35190000 703800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21523e+03 1.18266e+04 2.13873e+01 4.86427e+01 -8.91683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37876e+04 -1.50985e+04 -1.22943e+05 3.05862e+04 -9.23564e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 1.42905e+01 1.95028e-04 DD step 35194999 load imb.: force 1.8% Step Time Lambda 35195000 703900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26416e+03 1.17212e+04 3.88697e+01 6.67999e+01 -8.86862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35757e+04 -1.49845e+04 -1.22155e+05 3.06780e+04 -9.14775e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 4.57479e+01 2.01987e-04 DD step 35199999 load imb.: force 1.6% Step Time Lambda 35200000 704000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06979e+03 1.20813e+04 3.00683e+01 6.17737e+01 -8.85308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47390e+04 -1.52090e+04 -1.23236e+05 3.06727e+04 -9.25632e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 3.85901e+01 1.98334e-04 DD step 35204999 load imb.: force 2.1% Step Time Lambda 35205000 704100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07095e+03 1.18018e+04 2.39564e+01 4.65229e+01 -8.94532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.51168e+04 -1.23902e+05 3.10380e+04 -9.28644e+04 Temperature Pressure (bar) Constr. rmsd 3.03990e+02 -5.62862e+01 2.03819e-04 DD step 35209999 load imb.: force 2.7% Step Time Lambda 35210000 704200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94328e+03 1.18933e+04 2.17054e+01 5.68083e+01 -8.89588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39055e+04 -1.49902e+04 -1.22939e+05 3.07614e+04 -9.21779e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 1.13482e+02 2.01526e-04 DD step 35214999 load imb.: force 2.5% Step Time Lambda 35215000 704300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08622e+03 1.19684e+04 1.29708e+01 5.65990e+01 -8.88472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38604e+04 -1.51621e+04 -1.22745e+05 3.06907e+04 -9.20548e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -2.04363e+01 1.85888e-04 DD step 35219999 load imb.: force 1.9% Step Time Lambda 35220000 704400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31458e+03 1.17841e+04 3.33340e+01 7.16145e+01 -8.91287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43760e+04 -1.52134e+04 -1.23514e+05 3.02414e+04 -9.32730e+04 Temperature Pressure (bar) Constr. rmsd 2.96187e+02 9.60558e+00 1.99518e-04 DD step 35224999 load imb.: force 2.5% Step Time Lambda 35225000 704500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79946e+03 1.17526e+04 1.76533e+01 6.46289e+01 -8.88132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46058e+04 -1.49184e+04 -1.23703e+05 3.09653e+04 -9.27377e+04 Temperature Pressure (bar) Constr. rmsd 3.03277e+02 4.90565e+01 1.97166e-04 DD step 35229999 load imb.: force 4.0% Step Time Lambda 35230000 704600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16417e+03 1.20028e+04 1.41503e+01 4.05714e+01 -8.96958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43019e+04 -1.51336e+04 -1.23910e+05 2.98864e+04 -9.40232e+04 Temperature Pressure (bar) Constr. rmsd 2.92711e+02 -1.09741e+02 1.89862e-04 DD step 35234999 load imb.: force 4.4% Step Time Lambda 35235000 704700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00308e+03 1.20611e+04 1.45474e+01 4.66333e+01 -8.93011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44467e+04 -1.49241e+04 -1.23547e+05 3.07959e+04 -9.27506e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 -1.69714e+01 1.98507e-04 DD step 35239999 load imb.: force 3.3% Step Time Lambda 35240000 704800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12047e+03 1.19417e+04 1.49738e+01 5.08928e+01 -8.89878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39038e+04 -1.50553e+04 -1.22819e+05 3.06078e+04 -9.22111e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -7.86826e+01 1.91656e-04 DD step 35244999 load imb.: force 2.3% Step Time Lambda 35245000 704900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04243e+03 1.17806e+04 3.18548e+01 6.86718e+01 -8.95454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35625e+04 -1.49442e+04 -1.23129e+05 3.02966e+04 -9.28321e+04 Temperature Pressure (bar) Constr. rmsd 2.96728e+02 1.03010e+01 1.79052e-04 DD step 35249999 load imb.: force 0.8% Step Time Lambda 35250000 705000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20115e+03 1.18893e+04 1.16429e+01 5.44608e+01 -8.97024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43403e+04 -1.51558e+04 -1.24042e+05 3.03940e+04 -9.36479e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 -1.45675e+01 1.89655e-04 DD step 35254999 load imb.: force 3.4% Step Time Lambda 35255000 705100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95050e+03 1.20152e+04 1.84557e+01 7.42144e+01 -8.94853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38928e+04 -1.49479e+04 -1.23268e+05 3.06630e+04 -9.26047e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 1.96476e+01 2.02982e-04 DD step 35259999 load imb.: force 1.7% Step Time Lambda 35260000 705200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06317e+03 1.19929e+04 1.52879e+01 7.13779e+01 -8.90538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.50400e+04 -1.23120e+05 3.09115e+04 -9.22083e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 3.50969e+01 2.11927e-04 DD step 35264999 load imb.: force 1.3% Step Time Lambda 35265000 705300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02285e+03 1.19168e+04 2.17895e+01 5.52287e+01 -8.98069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34475e+04 -1.48678e+04 -1.23105e+05 3.04245e+04 -9.26810e+04 Temperature Pressure (bar) Constr. rmsd 2.97981e+02 -5.97365e+00 1.98138e-04 DD step 35269999 load imb.: force 2.5% Step Time Lambda 35270000 705400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16970e+03 1.20214e+04 2.10429e+01 8.12634e+01 -8.98865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37787e+04 -1.51178e+04 -1.23490e+05 3.05242e+04 -9.29655e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 -6.67956e+01 1.90782e-04 DD step 35274999 load imb.: force 3.1% Step Time Lambda 35275000 705500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19801e+03 1.18435e+04 2.83310e+01 4.81878e+01 -8.92415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36949e+04 -1.51064e+04 -1.22925e+05 3.05155e+04 -9.24092e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -4.23428e+01 1.96038e-04 DD step 35279999 load imb.: force 1.8% Step Time Lambda 35280000 705600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30000e+03 1.19783e+04 1.03400e+01 5.95781e+01 -8.94400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39067e+04 -1.51084e+04 -1.23107e+05 2.99581e+04 -9.31487e+04 Temperature Pressure (bar) Constr. rmsd 2.93413e+02 -2.87145e+01 1.85366e-04 DD step 35284999 load imb.: force 2.1% Step Time Lambda 35285000 705700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13505e+03 1.19274e+04 3.01845e+01 6.44769e+01 -8.91108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41679e+04 -1.51948e+04 -1.23316e+05 3.07502e+04 -9.25662e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -2.98898e+01 1.99793e-04 DD step 35289999 load imb.: force 1.6% Step Time Lambda 35290000 705800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12460e+03 1.17321e+04 2.52255e+01 7.63246e+01 -8.90695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38153e+04 -1.50393e+04 -1.22966e+05 3.08672e+04 -9.20986e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 5.15144e+01 1.88010e-04 DD step 35294999 load imb.: force 2.2% Step Time Lambda 35295000 705900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93241e+03 1.19765e+04 1.72363e+01 4.36196e+01 -8.90975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38984e+04 -1.50921e+04 -1.23118e+05 3.06558e+04 -9.24624e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 1.49907e+01 1.97126e-04 DD step 35299999 load imb.: force 3.2% Step Time Lambda 35300000 706000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97692e+03 1.20899e+04 2.48232e+01 7.11067e+01 -8.90563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41833e+04 -1.51122e+04 -1.23189e+05 3.10344e+04 -9.21547e+04 Temperature Pressure (bar) Constr. rmsd 3.03955e+02 -2.36995e+01 2.06036e-04 DD step 35304999 load imb.: force 2.5% Step Time Lambda 35305000 706100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20609e+03 1.18244e+04 2.73903e+01 8.37888e+01 -8.86408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35362e+04 -1.50727e+04 -1.22108e+05 3.06263e+04 -9.14818e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 8.88886e+01 1.94849e-04 DD step 35309999 load imb.: force 3.1% Step Time Lambda 35310000 706200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17958e+03 1.17504e+04 1.20720e+01 9.50308e+01 -8.92986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35688e+04 -1.49973e+04 -1.22828e+05 3.02147e+04 -9.26130e+04 Temperature Pressure (bar) Constr. rmsd 2.95926e+02 8.89815e+01 1.86293e-04 DD step 35314999 load imb.: force 2.4% Step Time Lambda 35315000 706300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86316e+03 1.19314e+04 2.73748e+01 5.29298e+01 -8.95756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40301e+04 -1.49609e+04 -1.23692e+05 3.04388e+04 -9.32529e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 -1.53462e+01 1.85895e-04 DD step 35319999 load imb.: force 2.0% Step Time Lambda 35320000 706400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02387e+03 1.18714e+04 2.62998e+01 6.14060e+01 -8.93807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36413e+04 -1.49612e+04 -1.23000e+05 3.09776e+04 -9.20227e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 -1.27579e+01 1.95454e-04 DD step 35324999 load imb.: force 3.7% Step Time Lambda 35325000 706500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35195e+03 1.19089e+04 1.43818e+01 4.45758e+01 -8.93357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40380e+04 -1.50513e+04 -1.23105e+05 3.09957e+04 -9.21094e+04 Temperature Pressure (bar) Constr. rmsd 3.03575e+02 2.87238e+01 1.95486e-04 DD step 35329999 load imb.: force 2.4% Step Time Lambda 35330000 706600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16213e+03 1.18034e+04 3.47360e+01 4.82966e+01 -8.94582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39285e+04 -1.50128e+04 -1.23351e+05 3.08670e+04 -9.24840e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 -6.79503e+01 1.99143e-04 DD step 35334999 load imb.: force 2.9% Step Time Lambda 35335000 706700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00930e+03 1.18571e+04 3.32969e+01 6.23909e+01 -8.91806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39940e+04 -1.49878e+04 -1.23200e+05 3.09334e+04 -9.22669e+04 Temperature Pressure (bar) Constr. rmsd 3.02965e+02 -1.91501e+01 1.87263e-04 DD step 35339999 load imb.: force 1.5% Step Time Lambda 35340000 706800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96297e+03 1.19260e+04 1.64170e+01 4.31529e+01 -8.91853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36552e+04 -1.50402e+04 -1.22932e+05 3.05340e+04 -9.23982e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 -1.97908e+01 1.88827e-04 Writing checkpoint, step 35341795 at Sun Mar 8 13:19:23 2015 DD step 35344999 load imb.: force 3.9% Step Time Lambda 35345000 706900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91593e+03 1.20478e+04 3.72637e+01 6.67297e+01 -8.90233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44281e+04 -1.50620e+04 -1.23446e+05 3.03381e+04 -9.31076e+04 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 -4.34621e+01 1.93444e-04 DD step 35349999 load imb.: force 1.6% Step Time Lambda 35350000 707000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97052e+03 1.18808e+04 1.77552e+01 6.00340e+01 -8.92235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36240e+04 -1.49147e+04 -1.22833e+05 3.06568e+04 -9.21763e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 -3.58842e+01 2.03376e-04 DD step 35354999 load imb.: force 2.6% Step Time Lambda 35355000 707100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05104e+03 1.19987e+04 1.64090e+01 5.87353e+01 -8.93569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43298e+04 -1.50268e+04 -1.23589e+05 3.02857e+04 -9.33029e+04 Temperature Pressure (bar) Constr. rmsd 2.96622e+02 -3.38966e+01 2.01580e-04 DD step 35359999 load imb.: force 3.6% Step Time Lambda 35360000 707200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94445e+03 1.18400e+04 6.72039e+00 5.40442e+01 -8.92089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36638e+04 -1.50501e+04 -1.23078e+05 3.02420e+04 -9.28355e+04 Temperature Pressure (bar) Constr. rmsd 2.96194e+02 -7.12875e+01 1.88591e-04 DD step 35364999 load imb.: force 3.2% Step Time Lambda 35365000 707300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91563e+03 1.20273e+04 3.33001e+01 7.07226e+01 -8.95160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39716e+04 -1.51776e+04 -1.23618e+05 3.05160e+04 -9.31023e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -3.37571e+01 1.95004e-04 DD step 35369999 load imb.: force 2.6% Step Time Lambda 35370000 707400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95638e+03 1.17644e+04 2.22073e+01 6.21209e+01 -8.85870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37570e+04 -1.49788e+04 -1.22518e+05 3.11085e+04 -9.14092e+04 Temperature Pressure (bar) Constr. rmsd 3.04680e+02 -3.05848e+01 1.99514e-04 DD step 35374999 load imb.: force 2.5% Step Time Lambda 35375000 707500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29079e+03 1.18895e+04 2.08320e+01 3.81758e+01 -8.94486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35001e+04 -1.49546e+04 -1.22664e+05 3.02208e+04 -9.24432e+04 Temperature Pressure (bar) Constr. rmsd 2.95986e+02 -1.46918e+01 1.86719e-04 DD step 35379999 load imb.: force 2.1% Step Time Lambda 35380000 707600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03249e+03 1.20056e+04 3.02607e+01 5.48823e+01 -8.88449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41715e+04 -1.49893e+04 -1.22882e+05 3.04126e+04 -9.24699e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 4.99301e+01 2.05396e-04 DD step 35384999 load imb.: force 2.1% Step Time Lambda 35385000 707700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01782e+03 1.18143e+04 1.79049e+01 4.80584e+01 -8.92028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38939e+04 -1.50601e+04 -1.23259e+05 3.04982e+04 -9.27604e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 5.74150e+01 1.88734e-04 DD step 35389999 load imb.: force 2.5% Step Time Lambda 35390000 707800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11355e+03 1.16151e+04 2.25693e+01 6.97001e+01 -8.95021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36379e+04 -1.48634e+04 -1.23182e+05 3.04033e+04 -9.27792e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 -3.47755e+01 2.04201e-04 DD step 35394999 load imb.: force 2.5% Step Time Lambda 35395000 707900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13392e+03 1.18958e+04 1.25935e+01 8.34236e+01 -8.89331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43922e+04 -1.50030e+04 -1.23203e+05 3.09626e+04 -9.22399e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 -2.82466e+01 2.03704e-04 DD step 35399999 load imb.: force 2.8% Step Time Lambda 35400000 708000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83141e+03 1.19109e+04 2.79701e+01 6.50794e+01 -8.83342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42032e+04 -1.49270e+04 -1.22629e+05 3.07641e+04 -9.18649e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 5.87086e+01 2.06386e-04 DD step 35404999 load imb.: force 3.7% Step Time Lambda 35405000 708100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12675e+03 1.18968e+04 2.57256e+01 7.08829e+01 -8.97972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37404e+04 -1.50136e+04 -1.23431e+05 3.07506e+04 -9.26805e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 -1.04117e+02 1.89068e-04 DD step 35409999 load imb.: force 2.3% Step Time Lambda 35410000 708200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07715e+03 1.18655e+04 2.44937e+01 6.01611e+01 -8.93425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39679e+04 -1.50262e+04 -1.23309e+05 3.06507e+04 -9.26586e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 -8.25189e+00 2.05876e-04 DD step 35414999 load imb.: force 2.5% Step Time Lambda 35415000 708300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06471e+03 1.19837e+04 1.72414e+01 4.98025e+01 -8.88842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41578e+04 -1.50914e+04 -1.23018e+05 3.09270e+04 -9.20910e+04 Temperature Pressure (bar) Constr. rmsd 3.02903e+02 -6.94664e+01 1.94866e-04 DD step 35419999 load imb.: force 2.6% Step Time Lambda 35420000 708400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09110e+03 1.19189e+04 2.35203e+01 4.24426e+01 -8.91016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35021e+04 -1.51064e+04 -1.22634e+05 3.03433e+04 -9.22909e+04 Temperature Pressure (bar) Constr. rmsd 2.97185e+02 -4.22929e+01 1.96916e-04 DD step 35424999 load imb.: force 1.7% Step Time Lambda 35425000 708500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09407e+03 1.19702e+04 2.27048e+01 5.99645e+01 -8.96752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37274e+04 -1.50776e+04 -1.23333e+05 3.05892e+04 -9.27441e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 -5.58060e+01 1.96597e-04 DD step 35429999 load imb.: force 2.3% Step Time Lambda 35430000 708600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11930e+03 1.20257e+04 1.54512e+01 6.80997e+01 -8.88701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41353e+04 -1.51625e+04 -1.22939e+05 3.06743e+04 -9.22651e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 2.50164e+01 1.89003e-04 DD step 35434999 load imb.: force 2.6% Step Time Lambda 35435000 708700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19942e+03 1.21514e+04 2.18134e+01 7.35754e+01 -8.95874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.50685e+04 -1.23407e+05 3.03230e+04 -9.30841e+04 Temperature Pressure (bar) Constr. rmsd 2.96986e+02 -5.12753e+01 1.87199e-04 DD step 35439999 load imb.: force 1.7% Step Time Lambda 35440000 708800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11999e+03 1.19263e+04 1.21769e+01 6.11878e+01 -8.86411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40431e+04 -1.50505e+04 -1.22615e+05 3.05276e+04 -9.20874e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 -1.97042e+01 1.92366e-04 DD step 35444999 load imb.: force 2.8% Step Time Lambda 35445000 708900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93418e+03 1.20002e+04 1.41099e+01 7.58860e+01 -8.99653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33064e+04 -1.50568e+04 -1.23304e+05 3.04964e+04 -9.28077e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 -5.86582e+01 1.96108e-04 DD step 35449999 load imb.: force 1.9% Step Time Lambda 35450000 709000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17753e+03 1.20973e+04 1.14238e+01 5.77342e+01 -8.96670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40972e+04 -1.49986e+04 -1.23419e+05 3.05572e+04 -9.28617e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 2.01998e+01 1.87530e-04 DD step 35454999 load imb.: force 3.1% Step Time Lambda 35455000 709100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19304e+03 1.19388e+04 1.35767e+01 4.29880e+01 -8.87379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50032e+04 -1.51616e+04 -1.23714e+05 3.04408e+04 -9.32735e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 4.24945e+01 2.06174e-04 DD step 35459999 load imb.: force 2.3% Step Time Lambda 35460000 709200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17715e+03 1.19688e+04 3.03872e+01 6.33164e+01 -8.94279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.51068e+04 -1.23505e+05 3.03036e+04 -9.32010e+04 Temperature Pressure (bar) Constr. rmsd 2.96797e+02 -7.28597e+01 1.88864e-04 DD step 35464999 load imb.: force 2.2% Step Time Lambda 35465000 709300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08883e+03 1.19376e+04 2.18032e+01 5.46748e+01 -8.98037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38506e+04 -1.49477e+04 -1.23499e+05 3.07904e+04 -9.27087e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -7.26571e+01 2.07890e-04 DD step 35469999 load imb.: force 2.5% Step Time Lambda 35470000 709400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90049e+03 1.21552e+04 1.00873e+01 4.02343e+01 -8.89548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48028e+04 -1.51618e+04 -1.23813e+05 3.05952e+04 -9.32181e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 7.85201e+00 1.99758e-04 DD step 35474999 load imb.: force 2.4% Step Time Lambda 35475000 709500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26924e+03 1.20311e+04 9.76875e+00 5.61502e+01 -8.95878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45282e+04 -1.52731e+04 -1.24023e+05 3.03722e+04 -9.36507e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 -5.46449e+01 1.96714e-04 DD step 35479999 load imb.: force 2.9% Step Time Lambda 35480000 709600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17862e+03 1.18257e+04 1.74968e+01 6.02475e+01 -8.88416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46233e+04 -1.51579e+04 -1.23541e+05 3.06144e+04 -9.29264e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 1.59816e+02 1.86933e-04 DD step 35484999 load imb.: force 2.8% Step Time Lambda 35485000 709700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10309e+03 1.21321e+04 3.08575e+01 5.24785e+01 -8.93351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45204e+04 -1.51759e+04 -1.23713e+05 3.04427e+04 -9.32702e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 9.25339e-01 2.03926e-04 DD step 35489999 load imb.: force 3.8% Step Time Lambda 35490000 709800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92686e+03 1.20423e+04 2.28491e+01 6.77886e+01 -8.91156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49969e+04 -1.51802e+04 -1.24233e+05 3.07602e+04 -9.34728e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 2.77452e+01 2.02136e-04 DD step 35494999 load imb.: force 3.4% Step Time Lambda 35495000 709900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07003e+03 1.19765e+04 2.31296e+01 7.55106e+01 -8.89556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47771e+04 -1.52014e+04 -1.23789e+05 3.04969e+04 -9.32921e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 1.71664e+01 1.97370e-04 DD step 35499999 load imb.: force 3.2% Step Time Lambda 35500000 710000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02287e+03 1.17677e+04 2.95111e+01 5.21372e+01 -8.93119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38663e+04 -1.50096e+04 -1.23316e+05 3.04733e+04 -9.28423e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -2.06139e+01 1.95317e-04 DD step 35504999 load imb.: force 3.0% Step Time Lambda 35505000 710100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16812e+03 1.20943e+04 2.20322e+01 6.50234e+01 -8.88872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48868e+04 -1.51866e+04 -1.23611e+05 3.02243e+04 -9.33868e+04 Temperature Pressure (bar) Constr. rmsd 2.96020e+02 1.06241e+01 1.84867e-04 DD step 35509999 load imb.: force 2.9% Step Time Lambda 35510000 710200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07699e+03 1.18205e+04 1.62829e+01 6.22005e+01 -8.93517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33265e+04 -1.49840e+04 -1.22686e+05 3.04017e+04 -9.22846e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 -3.74845e+01 1.86608e-04 DD step 35514999 load imb.: force 2.2% Step Time Lambda 35515000 710300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18077e+03 1.19658e+04 1.43163e+01 6.05140e+01 -8.91327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39202e+04 -1.50332e+04 -1.22865e+05 3.04105e+04 -9.24542e+04 Temperature Pressure (bar) Constr. rmsd 2.97843e+02 -1.31548e+02 1.91186e-04 DD step 35519999 load imb.: force 1.9% Step Time Lambda 35520000 710400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22270e+03 1.17459e+04 2.42564e+01 4.42369e+01 -8.90817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34515e+04 -1.50266e+04 -1.22523e+05 3.08168e+04 -9.17059e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 -5.33664e+01 1.90958e-04 DD step 35524999 load imb.: force 2.2% Step Time Lambda 35525000 710500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05681e+03 1.18385e+04 2.85130e+01 6.46124e+01 -8.89682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38758e+04 -1.50826e+04 -1.22938e+05 3.06176e+04 -9.23206e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 -1.40801e+01 1.89426e-04 DD step 35529999 load imb.: force 2.3% Step Time Lambda 35530000 710600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98973e+03 1.18305e+04 1.57765e+01 5.83366e+01 -8.93703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40122e+04 -1.50888e+04 -1.23577e+05 3.02991e+04 -9.32779e+04 Temperature Pressure (bar) Constr. rmsd 2.96753e+02 -4.35016e+01 1.89871e-04 DD step 35534999 load imb.: force 1.6% Step Time Lambda 35535000 710700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04848e+03 1.20775e+04 1.47391e+01 5.85515e+01 -8.94686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40028e+04 -1.50109e+04 -1.23283e+05 3.05774e+04 -9.27057e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 -2.49694e+01 2.03982e-04 DD step 35539999 load imb.: force 3.3% Step Time Lambda 35540000 710800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84073e+03 1.17569e+04 2.24499e+01 6.12376e+01 -8.89727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42442e+04 -1.49940e+04 -1.23530e+05 3.09835e+04 -9.25461e+04 Temperature Pressure (bar) Constr. rmsd 3.03456e+02 7.09406e+01 1.96849e-04 Writing checkpoint, step 35541370 at Sun Mar 8 13:34:23 2015 DD step 35544999 load imb.: force 1.8% Step Time Lambda 35545000 710900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01130e+03 1.19325e+04 7.77287e+00 4.06346e+01 -8.96324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38095e+04 -1.49962e+04 -1.23446e+05 3.04352e+04 -9.30107e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 -5.11283e+01 1.81737e-04 DD step 35549999 load imb.: force 1.5% Step Time Lambda 35550000 711000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04294e+03 1.19500e+04 5.93111e+00 7.91752e+01 -8.96368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.50531e+04 -1.23955e+05 3.09275e+04 -9.30272e+04 Temperature Pressure (bar) Constr. rmsd 3.02907e+02 2.08213e+01 2.10191e-04 DD step 35554999 load imb.: force 2.3% Step Time Lambda 35555000 711100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10447e+03 1.18382e+04 2.35604e+01 5.54743e+01 -8.93541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38030e+04 -1.51088e+04 -1.23244e+05 3.10896e+04 -9.21547e+04 Temperature Pressure (bar) Constr. rmsd 3.04495e+02 3.22575e+00 1.99349e-04 DD step 35559999 load imb.: force 3.7% Step Time Lambda 35560000 711200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98763e+03 1.17965e+04 1.31365e+01 5.28141e+01 -8.86607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37814e+04 -1.49201e+04 -1.22512e+05 3.07222e+04 -9.17900e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 5.41911e+01 2.03970e-04 DD step 35564999 load imb.: force 2.5% Step Time Lambda 35565000 711300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93644e+03 1.17624e+04 1.26196e+01 5.02830e+01 -8.91382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36191e+04 -1.49761e+04 -1.22972e+05 3.06463e+04 -9.23253e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 1.44273e+01 1.93409e-04 DD step 35569999 load imb.: force 2.0% Step Time Lambda 35570000 711400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93762e+03 1.18727e+04 2.30967e+01 5.23433e+01 -8.92495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.50961e+04 -1.23387e+05 3.03750e+04 -9.30120e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 2.33889e+01 2.00522e-04 DD step 35574999 load imb.: force 2.7% Step Time Lambda 35575000 711500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12925e+03 1.17327e+04 1.77358e+01 4.79770e+01 -8.92232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38245e+04 -1.49880e+04 -1.23108e+05 3.06486e+04 -9.24594e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 -1.54707e+01 1.95846e-04 DD step 35579999 load imb.: force 1.9% Step Time Lambda 35580000 711600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04412e+03 1.17357e+04 1.36680e+01 5.96439e+01 -8.98479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40361e+04 -1.49615e+04 -1.23992e+05 3.07939e+04 -9.31985e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 2.34519e+01 2.01352e-04 DD step 35584999 load imb.: force 4.0% Step Time Lambda 35585000 711700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02939e+03 1.19069e+04 1.71750e+01 6.72408e+01 -8.97423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39631e+04 -1.49866e+04 -1.23671e+05 3.12161e+04 -9.24553e+04 Temperature Pressure (bar) Constr. rmsd 3.05734e+02 -2.79493e+01 2.15346e-04 DD step 35589999 load imb.: force 4.0% Step Time Lambda 35590000 711800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94260e+03 1.17034e+04 2.44705e+01 5.09036e+01 -8.95905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33308e+04 -1.47321e+04 -1.22932e+05 3.08247e+04 -9.21074e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 1.45958e+01 2.01567e-04 DD step 35594999 load imb.: force 3.2% Step Time Lambda 35595000 711900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06703e+03 1.21600e+04 3.20747e+01 7.13633e+01 -8.95421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41284e+04 -1.51880e+04 -1.23528e+05 3.03228e+04 -9.32053e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 -6.44524e+00 1.89577e-04 DD step 35599999 load imb.: force 2.5% Step Time Lambda 35600000 712000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00454e+03 1.18038e+04 1.51683e+01 7.24515e+01 -8.97872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34357e+04 -1.49438e+04 -1.23271e+05 3.04769e+04 -9.27938e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 -1.37579e+01 1.87594e-04 DD step 35604999 load imb.: force 2.2% Step Time Lambda 35605000 712100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01103e+03 1.19699e+04 2.55298e+01 6.36213e+01 -8.91021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38931e+04 -1.49230e+04 -1.22848e+05 3.07654e+04 -9.20826e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -3.09971e+01 2.05058e-04 DD step 35609999 load imb.: force 2.3% Step Time Lambda 35610000 712200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98477e+03 1.18052e+04 1.54463e+01 7.81069e+01 -8.89473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39891e+04 -1.49900e+04 -1.23043e+05 3.02259e+04 -9.28170e+04 Temperature Pressure (bar) Constr. rmsd 2.96036e+02 -6.96633e+01 1.90937e-04 DD step 35614999 load imb.: force 2.2% Step Time Lambda 35615000 712300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03033e+03 1.20602e+04 1.74112e+01 5.25476e+01 -8.94857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40147e+04 -1.50933e+04 -1.23433e+05 3.08108e+04 -9.26223e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 -8.45592e+01 2.05445e-04 DD step 35619999 load imb.: force 2.8% Step Time Lambda 35620000 712400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10254e+03 1.20434e+04 3.41459e+01 5.68154e+01 -8.93299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35666e+04 -1.51949e+04 -1.22855e+05 3.09473e+04 -9.19073e+04 Temperature Pressure (bar) Constr. rmsd 3.03101e+02 -7.58842e+00 1.99404e-04 DD step 35624999 load imb.: force 1.1% Step Time Lambda 35625000 712500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99891e+03 1.18393e+04 2.17234e+01 6.03219e+01 -8.95960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36059e+04 -1.48938e+04 -1.23175e+05 3.06037e+04 -9.25718e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -1.73751e+01 1.90213e-04 DD step 35629999 load imb.: force 2.6% Step Time Lambda 35630000 712600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12075e+03 1.18337e+04 1.45300e+01 5.69683e+01 -8.89308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40483e+04 -1.49515e+04 -1.22905e+05 3.01535e+04 -9.27511e+04 Temperature Pressure (bar) Constr. rmsd 2.95327e+02 -4.03217e+01 1.86590e-04 DD step 35634999 load imb.: force 2.1% Step Time Lambda 35635000 712700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21628e+03 1.19624e+04 2.40077e+01 5.30950e+01 -8.92295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45531e+04 -1.50994e+04 -1.23626e+05 3.06760e+04 -9.29503e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 1.64042e+00 1.95097e-04 DD step 35639999 load imb.: force 3.1% Step Time Lambda 35640000 712800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10091e+03 1.18559e+04 1.39335e+01 4.07688e+01 -8.96593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37075e+04 -1.50131e+04 -1.23368e+05 3.08222e+04 -9.25462e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 -3.02040e+01 1.86097e-04 DD step 35644999 load imb.: force 2.3% Step Time Lambda 35645000 712900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82366e+03 1.20645e+04 1.40738e+01 6.38398e+01 -8.96225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39716e+04 -1.49681e+04 -1.23596e+05 3.06429e+04 -9.29533e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 -4.55918e+01 1.95431e-04 DD step 35649999 load imb.: force 4.1% Step Time Lambda 35650000 713000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16543e+03 1.19873e+04 2.18653e+01 8.01636e+01 -8.90381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40540e+04 -1.51710e+04 -1.23008e+05 2.99311e+04 -9.30773e+04 Temperature Pressure (bar) Constr. rmsd 2.93148e+02 -1.06775e+02 2.03299e-04 DD step 35654999 load imb.: force 1.4% Step Time Lambda 35655000 713100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04170e+03 1.16428e+04 2.33833e+01 6.03797e+01 -8.90154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35129e+04 -1.48893e+04 -1.22649e+05 3.05848e+04 -9.20645e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 2.63434e+01 1.94955e-04 DD step 35659999 load imb.: force 2.5% Step Time Lambda 35660000 713200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18917e+03 1.19438e+04 1.98311e+01 4.99583e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38161e+04 -1.50166e+04 -1.22822e+05 3.07058e+04 -9.21164e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -6.42841e+01 1.86770e-04 DD step 35664999 load imb.: force 2.8% Step Time Lambda 35665000 713300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92176e+03 1.18332e+04 2.07226e+01 6.50085e+01 -8.88556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40487e+04 -1.48528e+04 -1.22916e+05 3.11312e+04 -9.17852e+04 Temperature Pressure (bar) Constr. rmsd 3.04902e+02 2.17488e+01 1.97413e-04 DD step 35669999 load imb.: force 4.8% Step Time Lambda 35670000 713400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03387e+03 1.16674e+04 1.74972e+01 7.19984e+01 -8.95432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32782e+04 -1.50018e+04 -1.23032e+05 3.10178e+04 -9.20146e+04 Temperature Pressure (bar) Constr. rmsd 3.03792e+02 -4.69156e+01 1.93076e-04 DD step 35674999 load imb.: force 2.3% Step Time Lambda 35675000 713500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04659e+03 1.20086e+04 2.41964e+01 7.15135e+01 -8.91280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47025e+04 -1.51290e+04 -1.23809e+05 3.04995e+04 -9.33092e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 6.43490e+00 1.95700e-04 DD step 35679999 load imb.: force 4.1% Step Time Lambda 35680000 713600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10881e+03 1.18536e+04 1.99350e+01 5.18084e+01 -8.92404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38750e+04 -1.50495e+04 -1.23131e+05 3.04470e+04 -9.26837e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 -8.80924e+01 2.00048e-04 DD step 35684999 load imb.: force 5.3% Step Time Lambda 35685000 713700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07414e+03 1.19128e+04 2.08794e+01 4.43997e+01 -8.90140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42193e+04 -1.49830e+04 -1.23164e+05 3.08187e+04 -9.23453e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 1.25999e+01 2.01386e-04 DD step 35689999 load imb.: force 3.2% Step Time Lambda 35690000 713800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02447e+03 1.19520e+04 2.28244e+01 6.60498e+01 -8.91524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37566e+04 -1.50280e+04 -1.22872e+05 3.07692e+04 -9.21025e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 -1.13376e+02 2.06728e-04 DD step 35694999 load imb.: force 1.2% Step Time Lambda 35695000 713900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09417e+03 1.19968e+04 1.45472e+01 5.84303e+01 -8.90544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40864e+04 -1.52476e+04 -1.23224e+05 3.10892e+04 -9.21352e+04 Temperature Pressure (bar) Constr. rmsd 3.04491e+02 3.60623e+01 2.03708e-04 DD step 35699999 load imb.: force 2.4% Step Time Lambda 35700000 714000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07882e+03 1.19843e+04 2.00216e+01 4.49604e+01 -8.95860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37448e+04 -1.50272e+04 -1.23230e+05 3.05226e+04 -9.27073e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 -3.66133e+01 1.97731e-04 DD step 35704999 load imb.: force 3.6% Step Time Lambda 35705000 714100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91691e+03 1.18818e+04 1.89322e+01 6.51855e+01 -8.88333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43463e+04 -1.49194e+04 -1.23216e+05 3.05164e+04 -9.26999e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 -3.88252e+01 1.95744e-04 DD step 35709999 load imb.: force 2.7% Step Time Lambda 35710000 714200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19808e+03 1.22020e+04 1.32048e+01 8.39600e+01 -8.91085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46306e+04 -1.50872e+04 -1.23329e+05 3.02049e+04 -9.31242e+04 Temperature Pressure (bar) Constr. rmsd 2.95830e+02 3.71600e+01 1.88433e-04 DD step 35714999 load imb.: force 2.8% Step Time Lambda 35715000 714300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04552e+03 1.18028e+04 1.59951e+01 5.34173e+01 -8.95685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43529e+04 -1.49450e+04 -1.23949e+05 3.06496e+04 -9.32991e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 -7.44869e+00 1.93318e-04 DD step 35719999 load imb.: force 2.2% Step Time Lambda 35720000 714400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91659e+03 1.18612e+04 1.14737e+01 6.09545e+01 -8.89099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33532e+04 -1.49590e+04 -1.22372e+05 3.08781e+04 -9.14938e+04 Temperature Pressure (bar) Constr. rmsd 3.02423e+02 -1.62496e+00 1.95834e-04 DD step 35724999 load imb.: force 3.1% Step Time Lambda 35725000 714500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14260e+03 1.18501e+04 2.45518e+01 6.98897e+01 -8.90249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40770e+04 -1.49935e+04 -1.23008e+05 3.05087e+04 -9.24995e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 5.33670e+01 1.89322e-04 DD step 35729999 load imb.: force 2.5% Step Time Lambda 35730000 714600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23364e+03 1.18203e+04 1.65971e+01 4.76023e+01 -8.91005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41177e+04 -1.49965e+04 -1.23097e+05 3.03754e+04 -9.27212e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 2.05975e+00 2.03604e-04 DD step 35734999 load imb.: force 2.0% Step Time Lambda 35735000 714700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94907e+03 1.17699e+04 1.88659e+01 7.83020e+01 -8.97315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35276e+04 -1.49559e+04 -1.23399e+05 3.08870e+04 -9.25119e+04 Temperature Pressure (bar) Constr. rmsd 3.02511e+02 1.20781e+01 1.96104e-04 DD step 35739999 load imb.: force 2.8% Step Time Lambda 35740000 714800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98438e+03 1.19084e+04 1.72212e+01 8.19773e+01 -8.94908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39939e+04 -1.50287e+04 -1.23521e+05 3.00028e+04 -9.35186e+04 Temperature Pressure (bar) Constr. rmsd 2.93851e+02 5.40683e+01 1.90660e-04 Writing checkpoint, step 35741000 at Sun Mar 8 13:49:23 2015 DD step 35744999 load imb.: force 4.1% Step Time Lambda 35745000 714900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02813e+03 1.20352e+04 1.45434e+01 4.97298e+01 -8.93370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.52271e+04 -1.23693e+05 3.07864e+04 -9.29062e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 -4.20645e+00 1.88832e-04 DD step 35749999 load imb.: force 3.9% Step Time Lambda 35750000 715000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99216e+03 1.18160e+04 1.42656e+01 5.32544e+01 -8.86926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39796e+04 -1.50284e+04 -1.22825e+05 3.08722e+04 -9.19528e+04 Temperature Pressure (bar) Constr. rmsd 3.02366e+02 -2.84069e+01 2.00206e-04 DD step 35754999 load imb.: force 3.3% Step Time Lambda 35755000 715100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12137e+03 1.17906e+04 3.00966e+01 6.42033e+01 -8.96070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35464e+04 -1.50188e+04 -1.23166e+05 3.06089e+04 -9.25570e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 -5.57269e+01 2.02206e-04 DD step 35759999 load imb.: force 2.4% Step Time Lambda 35760000 715200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00071e+03 1.21177e+04 2.35914e+01 5.67594e+01 -8.86989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43041e+04 -1.51478e+04 -1.22952e+05 3.06907e+04 -9.22614e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 6.38468e+01 1.94386e-04 DD step 35764999 load imb.: force 2.6% Step Time Lambda 35765000 715300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04137e+03 1.17196e+04 1.03702e+01 8.51402e+01 -8.92437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36955e+04 -1.48925e+04 -1.22975e+05 3.09225e+04 -9.20528e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 -4.69147e+01 1.96395e-04 DD step 35769999 load imb.: force 3.3% Step Time Lambda 35770000 715400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86429e+03 1.20640e+04 1.46276e+01 4.84812e+01 -8.94247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41638e+04 -1.50081e+04 -1.23605e+05 3.06088e+04 -9.29964e+04 Temperature Pressure (bar) Constr. rmsd 2.99786e+02 1.40462e+01 1.94297e-04 DD step 35774999 load imb.: force 0.7% Step Time Lambda 35775000 715500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06080e+03 1.18680e+04 1.36768e+01 4.93481e+01 -8.92209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40426e+04 -1.49809e+04 -1.23253e+05 3.11488e+04 -9.21038e+04 Temperature Pressure (bar) Constr. rmsd 3.05075e+02 1.50583e+02 2.05923e-04 DD step 35779999 load imb.: force 2.1% Step Time Lambda 35780000 715600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07083e+03 1.21062e+04 2.03299e+01 6.92048e+01 -8.93061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42739e+04 -1.50318e+04 -1.23345e+05 3.03442e+04 -9.30010e+04 Temperature Pressure (bar) Constr. rmsd 2.97195e+02 -2.25910e+00 1.94022e-04 DD step 35784999 load imb.: force 3.4% Step Time Lambda 35785000 715700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10118e+03 1.18976e+04 1.84494e+01 6.91505e+01 -8.96600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41484e+04 -1.50047e+04 -1.23727e+05 3.06505e+04 -9.30762e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 -1.20480e+01 2.00403e-04 DD step 35789999 load imb.: force 4.6% Step Time Lambda 35790000 715800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94208e+03 1.18319e+04 2.28645e+01 5.36791e+01 -8.91258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37786e+04 -1.49501e+04 -1.23004e+05 3.07938e+04 -9.22102e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 -3.32067e+01 2.02281e-04 DD step 35794999 load imb.: force 3.0% Step Time Lambda 35795000 715900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10494e+03 1.18160e+04 2.23273e+01 4.86175e+01 -8.92923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39000e+04 -1.49719e+04 -1.23172e+05 3.08997e+04 -9.22727e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 6.93070e+01 2.02388e-04 DD step 35799999 load imb.: force 2.5% Step Time Lambda 35800000 716000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09921e+03 1.16026e+04 1.86496e+01 4.41431e+01 -8.95602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36595e+04 -1.49820e+04 -1.23437e+05 3.05541e+04 -9.28831e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 2.97999e+01 1.94299e-04 DD step 35804999 load imb.: force 2.1% Step Time Lambda 35805000 716100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95666e+03 1.18374e+04 9.90514e+00 6.32569e+01 -8.96018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40848e+04 -1.50644e+04 -1.23884e+05 3.09748e+04 -9.29090e+04 Temperature Pressure (bar) Constr. rmsd 3.03371e+02 9.97307e+00 2.01231e-04 DD step 35809999 load imb.: force 3.3% Step Time Lambda 35810000 716200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07353e+03 1.20611e+04 1.10665e+01 6.39746e+01 -8.96378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41940e+04 -1.51045e+04 -1.23727e+05 3.03349e+04 -9.33917e+04 Temperature Pressure (bar) Constr. rmsd 2.97103e+02 -8.91090e+01 1.84728e-04 DD step 35814999 load imb.: force 5.2% Step Time Lambda 35815000 716300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18232e+03 1.19344e+04 1.83061e+01 5.57869e+01 -8.92364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38408e+04 -1.50306e+04 -1.22917e+05 3.05071e+04 -9.24100e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 -6.04310e+01 1.98992e-04 DD step 35819999 load imb.: force 2.5% Step Time Lambda 35820000 716400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08343e+03 1.17381e+04 3.39958e+01 4.35919e+01 -8.95583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39901e+04 -1.48328e+04 -1.23482e+05 3.03746e+04 -9.31075e+04 Temperature Pressure (bar) Constr. rmsd 2.97492e+02 -6.51772e+01 1.91675e-04 DD step 35824999 load imb.: force 2.8% Step Time Lambda 35825000 716500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00648e+03 1.19386e+04 1.12466e+01 3.66433e+01 -8.96341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39624e+04 -1.50839e+04 -1.23687e+05 3.09477e+04 -9.27397e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 -1.01829e+02 2.08023e-04 DD step 35829999 load imb.: force 1.6% Step Time Lambda 35830000 716600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08936e+03 1.19701e+04 8.97408e+00 5.90690e+01 -8.93116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36540e+04 -1.50089e+04 -1.22847e+05 3.07520e+04 -9.20950e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 -9.57747e+01 2.02292e-04 DD step 35834999 load imb.: force 3.9% Step Time Lambda 35835000 716700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10462e+03 1.22821e+04 2.18996e+01 7.24753e+01 -8.92043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47722e+04 -1.51922e+04 -1.23687e+05 3.08670e+04 -9.28205e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 3.87946e+01 1.97730e-04 DD step 35839999 load imb.: force 2.0% Step Time Lambda 35840000 716800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12965e+03 1.18499e+04 1.15334e+01 6.92390e+01 -8.92622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38434e+04 -1.50063e+04 -1.23052e+05 3.11622e+04 -9.18893e+04 Temperature Pressure (bar) Constr. rmsd 3.05206e+02 2.25118e+01 1.98562e-04 DD step 35844999 load imb.: force 1.7% Step Time Lambda 35845000 716900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08668e+03 1.18910e+04 1.54976e+01 7.64472e+01 -8.92836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40336e+04 -1.50087e+04 -1.23256e+05 3.09989e+04 -9.22574e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 -9.80388e+00 1.82232e-04 DD step 35849999 load imb.: force 2.4% Step Time Lambda 35850000 717000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92022e+03 1.18573e+04 1.11613e+01 5.07651e+01 -8.89738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40057e+04 -1.51081e+04 -1.23248e+05 3.03666e+04 -9.28816e+04 Temperature Pressure (bar) Constr. rmsd 2.97414e+02 1.07257e+02 1.88428e-04 DD step 35854999 load imb.: force 2.2% Step Time Lambda 35855000 717100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00575e+03 1.17822e+04 8.01821e+00 6.36138e+01 -8.92445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34128e+04 -1.49956e+04 -1.22793e+05 3.08438e+04 -9.19496e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 3.96550e+00 2.00417e-04 DD step 35859999 load imb.: force 3.3% Step Time Lambda 35860000 717200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00509e+03 1.19697e+04 1.80516e+01 6.30685e+01 -8.96813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43405e+04 -1.51176e+04 -1.24083e+05 3.07703e+04 -9.33132e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 2.06267e+01 1.97095e-04 DD step 35864999 load imb.: force 1.9% Step Time Lambda 35865000 717300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99297e+03 1.18171e+04 1.17140e+01 5.02422e+01 -8.88973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38117e+04 -1.48941e+04 -1.22731e+05 3.07321e+04 -9.19989e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -1.29524e+01 1.95635e-04 DD step 35869999 load imb.: force 1.4% Step Time Lambda 35870000 717400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99104e+03 1.20048e+04 1.68525e+01 4.12248e+01 -8.93737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41854e+04 -1.49252e+04 -1.23430e+05 3.02692e+04 -9.31611e+04 Temperature Pressure (bar) Constr. rmsd 2.96460e+02 5.49386e+01 1.86508e-04 DD step 35874999 load imb.: force 2.9% Step Time Lambda 35875000 717500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03668e+03 1.19121e+04 1.07173e+01 5.20113e+01 -8.93090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36460e+04 -1.50434e+04 -1.22987e+05 3.09367e+04 -9.20502e+04 Temperature Pressure (bar) Constr. rmsd 3.02998e+02 4.03627e+00 2.02576e-04 DD step 35879999 load imb.: force 2.6% Step Time Lambda 35880000 717600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02254e+03 1.20084e+04 1.94929e+01 6.81453e+01 -8.94004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39670e+04 -1.51078e+04 -1.23357e+05 3.03714e+04 -9.29851e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 -1.51423e+02 2.09556e-04 DD step 35884999 load imb.: force 3.0% Step Time Lambda 35885000 717700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99140e+03 1.16879e+04 1.38999e+01 5.85576e+01 -8.91203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34210e+04 -1.48682e+04 -1.22658e+05 3.07333e+04 -9.19244e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 1.35432e+02 1.95291e-04 DD step 35889999 load imb.: force 1.4% Step Time Lambda 35890000 717800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27896e+03 1.17807e+04 1.58652e+01 4.77131e+01 -8.96868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35960e+04 -1.50659e+04 -1.23225e+05 3.04507e+04 -9.27746e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 -1.24396e+01 1.79956e-04 DD step 35894999 load imb.: force 1.8% Step Time Lambda 35895000 717900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10060e+03 1.20731e+04 2.28451e+01 6.98235e+01 -8.92639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38856e+04 -1.51522e+04 -1.23035e+05 3.04803e+04 -9.25550e+04 Temperature Pressure (bar) Constr. rmsd 2.98528e+02 5.62821e+01 1.97997e-04 DD step 35899999 load imb.: force 1.8% Step Time Lambda 35900000 718000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03030e+03 1.17708e+04 1.35115e+01 7.20795e+01 -8.94402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32069e+04 -1.50102e+04 -1.22771e+05 3.05663e+04 -9.22043e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 -7.44158e+01 1.94717e-04 DD step 35904999 load imb.: force 1.6% Step Time Lambda 35905000 718100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25175e+03 1.17708e+04 2.63984e+01 5.00723e+01 -8.97985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37703e+04 -1.50202e+04 -1.23490e+05 3.08881e+04 -9.26018e+04 Temperature Pressure (bar) Constr. rmsd 3.02522e+02 1.97354e+00 2.00554e-04 DD step 35909999 load imb.: force 2.7% Step Time Lambda 35910000 718200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09458e+03 1.19410e+04 1.55385e+01 5.78521e+01 -8.87819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40303e+04 -1.51633e+04 -1.22867e+05 3.13494e+04 -9.15172e+04 Temperature Pressure (bar) Constr. rmsd 3.07039e+02 -2.67733e+01 2.10743e-04 DD step 35914999 load imb.: force 2.8% Step Time Lambda 35915000 718300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05811e+03 1.19243e+04 1.79758e+01 6.20787e+01 -8.90236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34586e+04 -1.50355e+04 -1.22455e+05 3.04758e+04 -9.19796e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 1.10514e+01 1.94317e-04 DD step 35919999 load imb.: force 2.9% Step Time Lambda 35920000 718400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18521e+03 1.19309e+04 7.02712e+00 5.34152e+01 -8.94547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40004e+04 -1.51215e+04 -1.23400e+05 3.12554e+04 -9.21447e+04 Temperature Pressure (bar) Constr. rmsd 3.06119e+02 -4.57617e+01 2.07880e-04 DD step 35924999 load imb.: force 1.5% Step Time Lambda 35925000 718500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27700e+03 1.19067e+04 1.97726e+01 7.24725e+01 -8.95914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38819e+04 -1.50618e+04 -1.23259e+05 3.09767e+04 -9.22825e+04 Temperature Pressure (bar) Constr. rmsd 3.03389e+02 -3.09851e+01 1.98308e-04 DD step 35929999 load imb.: force 3.0% Step Time Lambda 35930000 718600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10999e+03 1.19630e+04 9.96030e+00 7.04893e+01 -8.94233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41261e+04 -1.51829e+04 -1.23579e+05 3.02866e+04 -9.32922e+04 Temperature Pressure (bar) Constr. rmsd 2.96631e+02 -2.67810e+01 1.94849e-04 DD step 35934999 load imb.: force 3.3% Step Time Lambda 35935000 718700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12912e+03 1.17701e+04 1.65374e+01 5.60525e+01 -8.85703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45442e+04 -1.52293e+04 -1.23372e+05 3.09942e+04 -9.23778e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 -1.29265e+01 2.21181e-04 DD step 35939999 load imb.: force 1.0% Step Time Lambda 35940000 718800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99121e+03 1.19596e+04 5.98998e+00 5.82023e+01 -8.89612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41471e+04 -1.51325e+04 -1.23226e+05 3.03473e+04 -9.28786e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 -6.26125e+01 1.89604e-04 Writing checkpoint, step 35940745 at Sun Mar 8 14:04:23 2015 DD step 35944999 load imb.: force 2.6% Step Time Lambda 35945000 718900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02326e+03 1.20885e+04 1.84609e+01 8.17921e+01 -8.99319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37932e+04 -1.51279e+04 -1.23641e+05 3.05344e+04 -9.31066e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 -3.98495e+01 1.94040e-04 DD step 35949999 load imb.: force 2.7% Step Time Lambda 35950000 719000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03895e+03 1.19806e+04 1.99469e+01 6.33165e+01 -8.92137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.50897e+04 -1.23819e+05 3.07043e+04 -9.31143e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 5.15162e+01 1.95679e-04 DD step 35954999 load imb.: force 2.3% Step Time Lambda 35955000 719100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13104e+03 1.16449e+04 2.08717e+01 3.83258e+01 -8.86220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34492e+04 -1.48955e+04 -1.22132e+05 3.05820e+04 -9.15495e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 -1.78699e+01 2.04234e-04 DD step 35959999 load imb.: force 1.5% Step Time Lambda 35960000 719200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11196e+03 1.20750e+04 8.07316e+00 5.65183e+01 -8.91986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36633e+04 -1.51604e+04 -1.22771e+05 3.04178e+04 -9.23530e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 -6.22662e+01 1.95946e-04 DD step 35964999 load imb.: force 3.5% Step Time Lambda 35965000 719300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01688e+03 1.19452e+04 1.89210e+01 7.40257e+01 -8.93251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44424e+04 -1.50089e+04 -1.23721e+05 3.02687e+04 -9.34528e+04 Temperature Pressure (bar) Constr. rmsd 2.96455e+02 -7.34430e+01 1.93915e-04 DD step 35969999 load imb.: force 1.4% Step Time Lambda 35970000 719400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11475e+03 1.18423e+04 1.67683e+01 5.88815e+01 -8.90309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37232e+04 -1.50205e+04 -1.22742e+05 3.01108e+04 -9.26310e+04 Temperature Pressure (bar) Constr. rmsd 2.94908e+02 -8.15434e+01 1.95444e-04 DD step 35974999 load imb.: force 2.0% Step Time Lambda 35975000 719500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09428e+03 1.19415e+04 2.51410e+01 4.28346e+01 -8.91376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42276e+04 -1.51177e+04 -1.23379e+05 3.11484e+04 -9.22307e+04 Temperature Pressure (bar) Constr. rmsd 3.05071e+02 9.58897e+00 1.97133e-04 DD step 35979999 load imb.: force 3.5% Step Time Lambda 35980000 719600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07987e+03 1.19423e+04 1.82101e+01 5.69264e+01 -8.89368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45779e+04 -1.49902e+04 -1.23407e+05 3.07122e+04 -9.26953e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 -2.15928e+01 2.06185e-04 DD step 35984999 load imb.: force 3.7% Step Time Lambda 35985000 719700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97866e+03 1.20400e+04 1.72208e+01 4.60818e+01 -8.94710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40888e+04 -1.51176e+04 -1.23595e+05 3.06640e+04 -9.29314e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -8.23395e+01 2.01097e-04 DD step 35989999 load imb.: force 2.1% Step Time Lambda 35990000 719800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99396e+03 1.16927e+04 8.71192e+00 6.05475e+01 -8.94498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36221e+04 -1.50197e+04 -1.23336e+05 3.05300e+04 -9.28056e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 -5.23791e+01 1.92628e-04 DD step 35994999 load imb.: force 1.6% Step Time Lambda 35995000 719900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18170e+03 1.19037e+04 2.55529e+01 5.44581e+01 -8.94497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37952e+04 -1.50614e+04 -1.23141e+05 3.06240e+04 -9.25168e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -5.82329e+01 2.01510e-04 DD step 35999999 load imb.: force 5.2% Step Time Lambda 36000000 720000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90011e+03 1.18545e+04 2.75469e+01 6.23860e+01 -8.91730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37567e+04 -1.48687e+04 -1.22954e+05 3.08434e+04 -9.21105e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 -2.36164e+01 1.97530e-04 DD step 36004999 load imb.: force 3.2% Step Time Lambda 36005000 720100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96371e+03 1.18646e+04 1.35187e+01 7.03518e+01 -8.93528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35830e+04 -1.49756e+04 -1.22999e+05 3.07105e+04 -9.22888e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 9.24706e+00 1.96468e-04 DD step 36009999 load imb.: force 2.8% Step Time Lambda 36010000 720200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00429e+03 1.19468e+04 3.22885e+01 7.57315e+01 -8.91303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41363e+04 -1.51723e+04 -1.23380e+05 3.07787e+04 -9.26011e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -4.83127e+01 1.99014e-04 DD step 36014999 load imb.: force 2.4% Step Time Lambda 36015000 720300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89596e+03 1.18582e+04 1.86273e+01 5.49807e+01 -8.92623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35247e+04 -1.49449e+04 -1.22904e+05 3.09969e+04 -9.19073e+04 Temperature Pressure (bar) Constr. rmsd 3.03587e+02 -1.31643e+01 2.03973e-04 DD step 36019999 load imb.: force 5.6% Step Time Lambda 36020000 720400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94765e+03 1.18581e+04 3.28008e+01 5.49708e+01 -8.92780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35156e+04 -1.49127e+04 -1.22813e+05 3.10593e+04 -9.17535e+04 Temperature Pressure (bar) Constr. rmsd 3.04198e+02 -2.09749e+01 1.91766e-04 DD step 36024999 load imb.: force 2.9% Step Time Lambda 36025000 720500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24578e+03 1.18239e+04 2.21904e+01 4.80965e+01 -8.92426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46159e+04 -1.51175e+04 -1.23836e+05 3.08622e+04 -9.29738e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 8.31403e+01 1.92643e-04 DD step 36029999 load imb.: force 1.2% Step Time Lambda 36030000 720600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11555e+03 1.20174e+04 2.56295e+01 5.17034e+01 -8.89070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43580e+04 -1.49687e+04 -1.23023e+05 3.11964e+04 -9.18270e+04 Temperature Pressure (bar) Constr. rmsd 3.05541e+02 -2.13017e+01 2.01920e-04 DD step 36034999 load imb.: force 2.3% Step Time Lambda 36035000 720700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15478e+03 1.20732e+04 2.78647e+01 5.12827e+01 -8.88604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40214e+04 -1.50610e+04 -1.22636e+05 3.10783e+04 -9.15572e+04 Temperature Pressure (bar) Constr. rmsd 3.04385e+02 -3.03543e+01 2.01191e-04 DD step 36039999 load imb.: force 1.4% Step Time Lambda 36040000 720800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00493e+03 1.21166e+04 8.84634e+00 7.13826e+01 -8.95262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41855e+04 -1.50234e+04 -1.23533e+05 3.03557e+04 -9.31777e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 -1.78649e+01 1.89935e-04 DD step 36044999 load imb.: force 5.0% Step Time Lambda 36045000 720900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02657e+03 1.19233e+04 1.29287e+01 4.94921e+01 -8.97740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42358e+04 -1.50216e+04 -1.24019e+05 3.03783e+04 -9.36408e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 8.97082e+01 1.87522e-04 DD step 36049999 load imb.: force 1.5% Step Time Lambda 36050000 721000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13424e+03 1.18458e+04 8.49996e+00 6.63097e+01 -8.95624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37420e+04 -1.50799e+04 -1.23330e+05 3.07361e+04 -9.25935e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -6.05315e+01 2.05634e-04 DD step 36054999 load imb.: force 1.9% Step Time Lambda 36055000 721100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04427e+03 1.19546e+04 1.64176e+01 8.64064e+01 -8.89711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40408e+04 -1.50390e+04 -1.22949e+05 3.06993e+04 -9.22500e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 2.32792e+00 1.96368e-04 DD step 36059999 load imb.: force 1.2% Step Time Lambda 36060000 721200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98921e+03 1.18710e+04 1.84644e+01 5.69678e+01 -8.89108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37926e+04 -1.49868e+04 -1.22755e+05 3.06489e+04 -9.21057e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -8.21348e+00 2.09121e-04 DD step 36064999 load imb.: force 2.1% Step Time Lambda 36065000 721300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39123e+03 1.21276e+04 1.99314e+01 6.55271e+01 -8.95143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46453e+04 -1.53975e+04 -1.23953e+05 3.13334e+04 -9.26193e+04 Temperature Pressure (bar) Constr. rmsd 3.06883e+02 1.82015e+01 2.11848e-04 DD step 36069999 load imb.: force 2.3% Step Time Lambda 36070000 721400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20512e+03 1.18614e+04 1.97674e+01 3.85477e+01 -8.96396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40021e+04 -1.51323e+04 -1.23649e+05 3.06417e+04 -9.30073e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 1.03858e+02 1.94915e-04 DD step 36074999 load imb.: force 2.4% Step Time Lambda 36075000 721500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10809e+03 1.18898e+04 1.30232e+01 5.76788e+01 -8.98752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37676e+04 -1.50653e+04 -1.23640e+05 3.05138e+04 -9.31258e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 2.64290e+01 1.95645e-04 DD step 36079999 load imb.: force 3.1% Step Time Lambda 36080000 721600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18777e+03 1.18802e+04 1.02243e+01 6.59803e+01 -8.97924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44110e+04 -1.50561e+04 -1.24115e+05 3.03694e+04 -9.37459e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 5.00596e+01 1.96721e-04 DD step 36084999 load imb.: force 2.7% Step Time Lambda 36085000 721700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06888e+03 1.16752e+04 1.01172e+01 5.83298e+01 -8.96694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32805e+04 -1.49416e+04 -1.23079e+05 3.10318e+04 -9.20471e+04 Temperature Pressure (bar) Constr. rmsd 3.03929e+02 4.75529e+01 1.97452e-04 DD step 36089999 load imb.: force 1.2% Step Time Lambda 36090000 721800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15104e+03 1.16557e+04 1.21402e+01 7.63115e+01 -8.95504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39668e+04 -1.50248e+04 -1.23647e+05 3.04644e+04 -9.31824e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 8.98278e+01 2.07385e-04 DD step 36094999 load imb.: force 1.7% Step Time Lambda 36095000 721900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90113e+03 1.18946e+04 1.24365e+01 5.75690e+01 -8.97000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37304e+04 -1.49528e+04 -1.23517e+05 3.10797e+04 -9.24378e+04 Temperature Pressure (bar) Constr. rmsd 3.04398e+02 2.39211e+01 2.08918e-04 DD step 36099999 load imb.: force 3.5% Step Time Lambda 36100000 722000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07505e+03 1.19768e+04 1.63751e+01 5.10443e+01 -8.93624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45439e+04 -1.49086e+04 -1.23696e+05 3.04962e+04 -9.31994e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 -5.40529e+01 1.95636e-04 DD step 36104999 load imb.: force 2.6% Step Time Lambda 36105000 722100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02835e+03 1.19006e+04 1.26619e+01 4.74003e+01 -8.93906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39028e+04 -1.50176e+04 -1.23322e+05 3.02737e+04 -9.30482e+04 Temperature Pressure (bar) Constr. rmsd 2.96504e+02 1.34012e+01 1.88803e-04 DD step 36109999 load imb.: force 1.3% Step Time Lambda 36110000 722200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01263e+03 1.21010e+04 1.13723e+01 3.99470e+01 -8.94989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45543e+04 -1.51919e+04 -1.24080e+05 3.05508e+04 -9.35294e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 -4.47340e+01 2.01584e-04 DD step 36114999 load imb.: force 1.8% Step Time Lambda 36115000 722300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13730e+03 1.18637e+04 1.30309e+01 7.66466e+01 -8.91891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42634e+04 -1.50192e+04 -1.23381e+05 3.10647e+04 -9.23163e+04 Temperature Pressure (bar) Constr. rmsd 3.04251e+02 1.04283e+02 2.01487e-04 DD step 36119999 load imb.: force 1.8% Step Time Lambda 36120000 722400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00753e+03 1.18981e+04 2.22680e+01 6.79376e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45199e+04 -1.51000e+04 -1.23878e+05 3.07636e+04 -9.31143e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 -1.89902e+01 1.96651e-04 DD step 36124999 load imb.: force 1.2% Step Time Lambda 36125000 722500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07939e+03 1.19550e+04 2.01568e+01 5.65921e+01 -8.94856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46221e+04 -1.49927e+04 -1.23989e+05 3.07973e+04 -9.31920e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 3.99500e+00 1.83816e-04 DD step 36129999 load imb.: force 3.4% Step Time Lambda 36130000 722600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04757e+03 1.19227e+04 8.86929e+00 6.52836e+01 -8.94702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46012e+04 -1.51181e+04 -1.24145e+05 3.08253e+04 -9.33199e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 3.17602e+01 2.06385e-04 DD step 36134999 load imb.: force 3.4% Step Time Lambda 36135000 722700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05907e+03 1.20364e+04 5.45877e+00 4.30786e+01 -8.94385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39692e+04 -1.50289e+04 -1.23292e+05 3.08176e+04 -9.24749e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 -1.66455e+01 2.06468e-04 DD step 36139999 load imb.: force 1.4% Step Time Lambda 36140000 722800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08685e+03 1.16609e+04 1.97260e+01 5.51799e+01 -8.93759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35148e+04 -1.49916e+04 -1.23060e+05 3.07105e+04 -9.23491e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 1.52471e+01 2.04194e-04 Writing checkpoint, step 36140585 at Sun Mar 8 14:19:23 2015 DD step 36144999 load imb.: force 4.1% Step Time Lambda 36145000 722900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07115e+03 1.20616e+04 2.93555e+01 4.57295e+01 -8.90903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43653e+04 -1.51711e+04 -1.23419e+05 3.09247e+04 -9.24942e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 3.73227e+01 1.93264e-04 DD step 36149999 load imb.: force 3.2% Step Time Lambda 36150000 723000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11510e+03 1.17179e+04 2.17285e+01 6.23975e+01 -8.88369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41540e+04 -1.50261e+04 -1.23100e+05 3.08374e+04 -9.22625e+04 Temperature Pressure (bar) Constr. rmsd 3.02025e+02 -6.36905e+00 1.95734e-04 DD step 36154999 load imb.: force 1.7% Step Time Lambda 36155000 723100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04579e+03 1.17845e+04 1.49574e+01 4.51450e+01 -8.95660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36677e+04 -1.51403e+04 -1.23484e+05 3.07770e+04 -9.27067e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 -5.95993e+01 2.03462e-04 DD step 36159999 load imb.: force 3.8% Step Time Lambda 36160000 723200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99859e+03 1.17180e+04 2.23704e+01 5.54705e+01 -8.92411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37997e+04 -1.49798e+04 -1.23226e+05 3.06783e+04 -9.25478e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 -1.92713e+00 1.93083e-04 DD step 36164999 load imb.: force 3.4% Step Time Lambda 36165000 723300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13190e+03 1.19957e+04 1.34840e+01 6.60254e+01 -8.99328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42807e+04 -1.50537e+04 -1.24060e+05 3.02468e+04 -9.38132e+04 Temperature Pressure (bar) Constr. rmsd 2.96240e+02 5.12353e-01 1.92557e-04 DD step 36169999 load imb.: force 3.2% Step Time Lambda 36170000 723400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00503e+03 1.20055e+04 1.06872e+01 5.72901e+01 -8.94532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41696e+04 -1.49744e+04 -1.23519e+05 3.07594e+04 -9.27592e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 -5.57429e+01 1.97174e-04 DD step 36174999 load imb.: force 2.7% Step Time Lambda 36175000 723500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94130e+03 1.17644e+04 1.87333e+01 6.27463e+01 -8.96192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36187e+04 -1.50036e+04 -1.23454e+05 3.04285e+04 -9.30259e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -6.14992e+01 1.95429e-04 DD step 36179999 load imb.: force 2.9% Step Time Lambda 36180000 723600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13899e+03 1.18024e+04 2.28868e+01 5.06134e+01 -8.95844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41691e+04 -1.50453e+04 -1.23784e+05 3.02101e+04 -9.35738e+04 Temperature Pressure (bar) Constr. rmsd 2.95881e+02 -5.82126e+01 1.96859e-04 DD step 36184999 load imb.: force 4.4% Step Time Lambda 36185000 723700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02446e+03 1.15996e+04 3.00042e+01 5.23373e+01 -8.93490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33949e+04 -1.49120e+04 -1.22950e+05 3.06940e+04 -9.22555e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 1.27056e+01 1.92475e-04 DD step 36189999 load imb.: force 1.4% Step Time Lambda 36190000 723800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06867e+03 1.18783e+04 1.51595e+01 6.39436e+01 -8.94609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40880e+04 -1.50396e+04 -1.23562e+05 3.01503e+04 -9.34120e+04 Temperature Pressure (bar) Constr. rmsd 2.95296e+02 3.06237e+01 1.89773e-04 DD step 36194999 load imb.: force 2.2% Step Time Lambda 36195000 723900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08931e+03 1.19695e+04 1.69657e+01 4.70004e+01 -8.98790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36230e+04 -1.51152e+04 -1.23494e+05 3.09288e+04 -9.25656e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 -2.54823e+01 2.07609e-04 DD step 36199999 load imb.: force 2.6% Step Time Lambda 36200000 724000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14543e+03 1.18290e+04 2.29966e+01 6.07616e+01 -8.93755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42563e+04 -1.51333e+04 -1.23707e+05 3.02040e+04 -9.35029e+04 Temperature Pressure (bar) Constr. rmsd 2.95821e+02 -5.84357e+01 1.92163e-04 DD step 36204999 load imb.: force 3.5% Step Time Lambda 36205000 724100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20111e+03 1.19352e+04 2.10965e+01 6.17734e+01 -8.94751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36001e+04 -1.50554e+04 -1.22911e+05 3.05242e+04 -9.23872e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 4.76767e+00 1.84069e-04 DD step 36209999 load imb.: force 2.2% Step Time Lambda 36210000 724200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13393e+03 1.20283e+04 1.07026e+01 5.71689e+01 -8.91893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43223e+04 -1.50699e+04 -1.23351e+05 3.05999e+04 -9.27515e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 1.45493e+01 1.97044e-04 DD step 36214999 load imb.: force 1.8% Step Time Lambda 36215000 724300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16511e+03 1.17557e+04 1.62256e+01 4.62452e+01 -8.96578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43205e+04 -1.50718e+04 -1.24067e+05 3.07920e+04 -9.32749e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -5.18727e+01 2.03170e-04 DD step 36219999 load imb.: force 2.8% Step Time Lambda 36220000 724400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10777e+03 1.19600e+04 1.98665e+01 5.93026e+01 -8.96781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42788e+04 -1.51107e+04 -1.23921e+05 3.06055e+04 -9.33152e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 2.80944e+01 2.04416e-04 DD step 36224999 load imb.: force 1.8% Step Time Lambda 36225000 724500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23114e+03 1.21957e+04 9.18866e+00 5.35663e+01 -8.92277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40245e+04 -1.51922e+04 -1.22955e+05 3.07640e+04 -9.21908e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 4.95700e+01 2.04850e-04 DD step 36229999 load imb.: force 2.9% Step Time Lambda 36230000 724600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04866e+03 1.20604e+04 6.94737e+00 5.10012e+01 -8.95565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40026e+04 -1.50478e+04 -1.23440e+05 3.05407e+04 -9.28993e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 1.68202e+01 2.04945e-04 DD step 36234999 load imb.: force 4.4% Step Time Lambda 36235000 724700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08549e+03 1.19521e+04 1.02458e+01 5.21743e+01 -8.92750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45270e+04 -1.50491e+04 -1.23751e+05 3.07476e+04 -9.30035e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 1.40961e+02 2.00198e-04 DD step 36239999 load imb.: force 3.3% Step Time Lambda 36240000 724800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11596e+03 1.17334e+04 1.21936e+01 6.22772e+01 -8.90290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37213e+04 -1.50089e+04 -1.22835e+05 3.01616e+04 -9.26739e+04 Temperature Pressure (bar) Constr. rmsd 2.95406e+02 -1.69438e+01 1.90825e-04 DD step 36244999 load imb.: force 1.5% Step Time Lambda 36245000 724900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81958e+03 1.19881e+04 7.44822e+00 5.69238e+01 -8.96986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.50938e+04 -1.23905e+05 3.05899e+04 -9.33151e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 2.47644e+01 1.93756e-04 DD step 36249999 load imb.: force 2.5% Step Time Lambda 36250000 725000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99688e+03 1.19759e+04 2.18475e+01 6.89951e+01 -8.90228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34624e+04 -1.49767e+04 -1.22398e+05 3.05240e+04 -9.18743e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 5.03063e+01 1.97480e-04 DD step 36254999 load imb.: force 2.4% Step Time Lambda 36255000 725100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96242e+03 1.19936e+04 1.20733e+01 9.94565e+01 -8.96849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40419e+04 -1.50634e+04 -1.23723e+05 3.09440e+04 -9.27787e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 -2.07231e+01 1.95634e-04 DD step 36259999 load imb.: force 1.5% Step Time Lambda 36260000 725200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96269e+03 1.20052e+04 2.54636e+01 3.77006e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44096e+04 -1.50580e+04 -1.23778e+05 3.02811e+04 -9.34973e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 4.55974e+01 2.00026e-04 DD step 36264999 load imb.: force 3.5% Step Time Lambda 36265000 725300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20085e+03 1.18855e+04 2.70727e+01 4.92334e+01 -8.90164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40670e+04 -1.50926e+04 -1.23013e+05 3.09580e+04 -9.20553e+04 Temperature Pressure (bar) Constr. rmsd 3.03206e+02 7.20191e+00 1.99375e-04 DD step 36269999 load imb.: force 2.6% Step Time Lambda 36270000 725400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01649e+03 1.17939e+04 8.83917e+00 5.54177e+01 -8.91876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40232e+04 -1.49239e+04 -1.23260e+05 3.06197e+04 -9.26404e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 4.58964e+01 2.01028e-04 DD step 36274999 load imb.: force 3.5% Step Time Lambda 36275000 725500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84104e+03 1.19746e+04 2.80151e+01 7.42235e+01 -8.95377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.49926e+04 -1.24262e+05 3.07255e+04 -9.35362e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 1.18820e+02 1.98553e-04 DD step 36279999 load imb.: force 1.9% Step Time Lambda 36280000 725600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01610e+03 1.19026e+04 1.50927e+01 6.24925e+01 -8.94854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40461e+04 -1.50937e+04 -1.23629e+05 3.05978e+04 -9.30312e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 -5.70186e+01 1.95504e-04 DD step 36284999 load imb.: force 1.7% Step Time Lambda 36285000 725700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24802e+03 1.17356e+04 9.94257e+00 5.88893e+01 -8.89989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39646e+04 -1.50730e+04 -1.22984e+05 3.10533e+04 -9.19308e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 3.48103e+01 1.91919e-04 DD step 36289999 load imb.: force 2.2% Step Time Lambda 36290000 725800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15400e+03 1.19190e+04 2.28301e+01 5.91287e+01 -8.96379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.49576e+04 -1.23686e+05 3.07952e+04 -9.28911e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 5.63695e+01 1.85473e-04 DD step 36294999 load imb.: force 3.7% Step Time Lambda 36295000 725900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04986e+03 1.19030e+04 1.66351e+01 5.68735e+01 -8.96154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40108e+04 -1.50791e+04 -1.23679e+05 3.05344e+04 -9.31445e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 2.68911e+01 1.87037e-04 DD step 36299999 load imb.: force 2.4% Step Time Lambda 36300000 726000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10640e+03 1.18586e+04 1.22018e+01 4.98415e+01 -8.92692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43757e+04 -1.51255e+04 -1.23743e+05 3.05575e+04 -9.31859e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 -4.50354e+01 1.95882e-04 DD step 36304999 load imb.: force 1.9% Step Time Lambda 36305000 726100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10264e+03 1.18492e+04 2.74404e+01 5.00325e+01 -8.96408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37032e+04 -1.50258e+04 -1.23341e+05 3.08502e+04 -9.24903e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 2.50085e+01 2.11305e-04 DD step 36309999 load imb.: force 1.7% Step Time Lambda 36310000 726200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00069e+03 1.18074e+04 1.21032e+01 6.82557e+01 -8.92482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38261e+04 -1.48583e+04 -1.23044e+05 3.06078e+04 -9.24363e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -7.16565e+01 1.95470e-04 DD step 36314999 load imb.: force 2.0% Step Time Lambda 36315000 726300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07920e+03 1.18783e+04 1.79953e+01 5.44866e+01 -8.88899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39496e+04 -1.48887e+04 -1.22698e+05 3.07841e+04 -9.19141e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -1.96845e+01 2.02577e-04 DD step 36319999 load imb.: force 1.9% Step Time Lambda 36320000 726400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11616e+03 1.20965e+04 1.11448e+01 5.15030e+01 -8.87812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43217e+04 -1.50462e+04 -1.22874e+05 3.10868e+04 -9.17869e+04 Temperature Pressure (bar) Constr. rmsd 3.04467e+02 1.98465e+01 1.93149e-04 DD step 36324999 load imb.: force 2.8% Step Time Lambda 36325000 726500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16457e+03 1.17563e+04 2.11709e+01 6.55181e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33327e+04 -1.48850e+04 -1.22562e+05 3.06302e+04 -9.19314e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 5.92931e+01 2.02369e-04 DD step 36329999 load imb.: force 2.1% Step Time Lambda 36330000 726600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14918e+03 1.18241e+04 1.81350e+01 5.14041e+01 -8.96392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38310e+04 -1.50151e+04 -1.23443e+05 3.09729e+04 -9.24697e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 -6.93022e+01 1.93874e-04 DD step 36334999 load imb.: force 2.4% Step Time Lambda 36335000 726700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97588e+03 1.19553e+04 1.20972e+01 5.35358e+01 -8.92012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39385e+04 -1.50789e+04 -1.23222e+05 3.07921e+04 -9.24298e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -7.89144e+01 1.94181e-04 DD step 36339999 load imb.: force 2.8% Step Time Lambda 36340000 726800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96569e+03 1.18120e+04 1.94154e+01 4.97053e+01 -8.86969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37086e+04 -1.47772e+04 -1.22336e+05 3.01800e+04 -9.21558e+04 Temperature Pressure (bar) Constr. rmsd 2.95586e+02 2.20281e+01 1.92903e-04 Writing checkpoint, step 36340425 at Sun Mar 8 14:34:23 2015 DD step 36344999 load imb.: force 3.2% Step Time Lambda 36345000 726900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20092e+03 1.19173e+04 1.63295e+01 4.74679e+01 -8.90555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38510e+04 -1.50653e+04 -1.22790e+05 3.03216e+04 -9.24681e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 -1.43821e+01 1.97296e-04 DD step 36349999 load imb.: force 1.5% Step Time Lambda 36350000 727000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05915e+03 1.18252e+04 8.36694e+00 5.73377e+01 -8.92252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40047e+04 -1.50303e+04 -1.23310e+05 3.05021e+04 -9.28080e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -2.21268e+01 2.11506e-04 DD step 36354999 load imb.: force 1.4% Step Time Lambda 36355000 727100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04639e+03 1.19188e+04 3.09390e+01 6.53550e+01 -8.93292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41121e+04 -1.50496e+04 -1.23429e+05 3.03475e+04 -9.30818e+04 Temperature Pressure (bar) Constr. rmsd 2.97227e+02 -9.20145e+00 1.90004e-04 DD step 36359999 load imb.: force 2.6% Step Time Lambda 36360000 727200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00043e+03 1.20172e+04 1.93665e+01 8.05453e+01 -8.87305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47122e+04 -1.51490e+04 -1.23474e+05 3.05444e+04 -9.29298e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 -4.92825e+01 1.86790e-04 DD step 36364999 load imb.: force 1.1% Step Time Lambda 36365000 727300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11043e+03 1.17162e+04 1.39381e+01 5.43639e+01 -8.96012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32359e+04 -1.49367e+04 -1.22879e+05 3.05164e+04 -9.23626e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 -1.80551e+01 1.88238e-04 DD step 36369999 load imb.: force 2.2% Step Time Lambda 36370000 727400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22225e+03 1.18919e+04 1.04446e+01 3.80892e+01 -8.89225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45445e+04 -1.51137e+04 -1.23418e+05 3.08873e+04 -9.25307e+04 Temperature Pressure (bar) Constr. rmsd 3.02514e+02 4.84476e+01 1.95310e-04 DD step 36374999 load imb.: force 1.0% Step Time Lambda 36375000 727500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01024e+03 1.18539e+04 1.09735e+01 5.19561e+01 -8.98813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38642e+04 -1.48832e+04 -1.23702e+05 3.03212e+04 -9.33804e+04 Temperature Pressure (bar) Constr. rmsd 2.96969e+02 3.19982e+01 2.04916e-04 DD step 36379999 load imb.: force 2.2% Step Time Lambda 36380000 727600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04255e+03 1.18128e+04 1.69879e+01 5.98807e+01 -8.90596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41776e+04 -1.52070e+04 -1.23512e+05 3.09618e+04 -9.25501e+04 Temperature Pressure (bar) Constr. rmsd 3.03244e+02 1.42843e+02 1.95705e-04 DD step 36384999 load imb.: force 2.6% Step Time Lambda 36385000 727700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21992e+03 1.20649e+04 1.75844e+01 3.87384e+01 -8.96011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39233e+04 -1.51584e+04 -1.23342e+05 3.06517e+04 -9.26900e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 -4.98272e+01 1.96957e-04 DD step 36389999 load imb.: force 4.2% Step Time Lambda 36390000 727800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14031e+03 1.17471e+04 1.45455e+01 8.32160e+01 -8.92853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34694e+04 -1.50308e+04 -1.22800e+05 3.01448e+04 -9.26556e+04 Temperature Pressure (bar) Constr. rmsd 2.95241e+02 -4.43072e+01 1.79648e-04 DD step 36394999 load imb.: force 2.8% Step Time Lambda 36395000 727900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97919e+03 1.18912e+04 2.70103e+01 5.07038e+01 -8.92354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40437e+04 -1.49864e+04 -1.23317e+05 3.02479e+04 -9.30695e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 5.66289e+01 1.82452e-04 DD step 36399999 load imb.: force 3.4% Step Time Lambda 36400000 728000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93876e+03 1.16631e+04 1.66159e+01 6.07951e+01 -8.98624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32869e+04 -1.49657e+04 -1.23436e+05 3.04034e+04 -9.30323e+04 Temperature Pressure (bar) Constr. rmsd 2.97774e+02 2.39620e+01 1.97639e-04 DD step 36404999 load imb.: force 3.3% Step Time Lambda 36405000 728100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00430e+03 1.17815e+04 1.47152e+01 4.83890e+01 -8.92028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38724e+04 -1.49303e+04 -1.23157e+05 3.05645e+04 -9.25922e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 1.12927e+02 1.88984e-04 DD step 36409999 load imb.: force 3.4% Step Time Lambda 36410000 728200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89476e+03 1.17968e+04 1.56738e+01 5.83221e+01 -8.92439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44114e+04 -1.48572e+04 -1.23747e+05 3.07412e+04 -9.30057e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 5.23147e+01 2.11849e-04 DD step 36414999 load imb.: force 3.5% Step Time Lambda 36415000 728300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04525e+03 1.18836e+04 1.94685e+01 7.49635e+01 -8.97405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36101e+04 -1.49296e+04 -1.23257e+05 3.04335e+04 -9.28233e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 5.18025e+01 2.00903e-04 DD step 36419999 load imb.: force 2.9% Step Time Lambda 36420000 728400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88206e+03 1.19405e+04 2.40747e+01 5.75034e+01 -8.96277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35730e+04 -1.49124e+04 -1.23209e+05 3.04485e+04 -9.27605e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 -5.06557e+01 1.85001e-04 DD step 36424999 load imb.: force 2.5% Step Time Lambda 36425000 728500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09100e+03 1.18963e+04 2.35766e+01 5.17388e+01 -8.90131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36855e+04 -1.50340e+04 -1.22670e+05 3.01137e+04 -9.25563e+04 Temperature Pressure (bar) Constr. rmsd 2.94937e+02 -4.80690e+01 1.90016e-04 DD step 36429999 load imb.: force 2.2% Step Time Lambda 36430000 728600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11887e+03 1.16901e+04 1.77129e+01 4.90744e+01 -8.89642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38696e+04 -1.49468e+04 -1.22905e+05 3.00332e+04 -9.28717e+04 Temperature Pressure (bar) Constr. rmsd 2.94148e+02 8.81909e+01 1.90402e-04 DD step 36434999 load imb.: force 2.3% Step Time Lambda 36435000 728700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03721e+03 1.20334e+04 1.62451e+01 3.92820e+01 -8.94007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35045e+04 -1.50457e+04 -1.22825e+05 3.11939e+04 -9.16309e+04 Temperature Pressure (bar) Constr. rmsd 3.05516e+02 -1.51450e+02 2.10562e-04 DD step 36439999 load imb.: force 2.2% Step Time Lambda 36440000 728800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02952e+03 1.19323e+04 1.14028e+01 9.48321e+01 -8.88041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39960e+04 -1.50441e+04 -1.22776e+05 3.12357e+04 -9.15404e+04 Temperature Pressure (bar) Constr. rmsd 3.05926e+02 1.73598e+01 2.03036e-04 DD step 36444999 load imb.: force 1.3% Step Time Lambda 36445000 728900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05610e+03 1.20364e+04 1.80047e+01 4.89685e+01 -8.88826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42340e+04 -1.50893e+04 -1.23046e+05 3.07731e+04 -9.22733e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 3.55435e+01 2.03733e-04 DD step 36449999 load imb.: force 1.2% Step Time Lambda 36450000 729000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10513e+03 1.18564e+04 2.48143e+01 6.56945e+01 -8.87723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36460e+04 -1.51569e+04 -1.22523e+05 3.10428e+04 -9.14804e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 4.58800e+01 2.01030e-04 DD step 36454999 load imb.: force 3.3% Step Time Lambda 36455000 729100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96853e+03 1.20812e+04 3.09609e+01 6.04875e+01 -8.87600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40687e+04 -1.51287e+04 -1.22816e+05 2.98953e+04 -9.29209e+04 Temperature Pressure (bar) Constr. rmsd 2.92798e+02 1.41931e+01 1.93941e-04 DD step 36459999 load imb.: force 1.8% Step Time Lambda 36460000 729200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18605e+03 1.17689e+04 1.20468e+01 6.52977e+01 -8.95219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32360e+04 -1.49862e+04 -1.22712e+05 3.08409e+04 -9.18708e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 -2.14760e+01 2.01199e-04 DD step 36464999 load imb.: force 4.1% Step Time Lambda 36465000 729300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10986e+03 1.19182e+04 2.05670e+01 5.68310e+01 -8.87201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44010e+04 -1.51418e+04 -1.23157e+05 3.07371e+04 -9.24203e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 9.44656e+01 2.12897e-04 DD step 36469999 load imb.: force 1.5% Step Time Lambda 36470000 729400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89429e+03 1.18305e+04 1.61488e+01 4.72183e+01 -8.89858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41657e+04 -1.50190e+04 -1.23382e+05 3.00833e+04 -9.32991e+04 Temperature Pressure (bar) Constr. rmsd 2.94639e+02 -1.17409e+01 1.95901e-04 DD step 36474999 load imb.: force 3.5% Step Time Lambda 36475000 729500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04287e+03 1.21559e+04 1.67561e+01 4.65194e+01 -8.94032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41990e+04 -1.51956e+04 -1.23536e+05 3.01613e+04 -9.33744e+04 Temperature Pressure (bar) Constr. rmsd 2.95403e+02 -1.10682e+02 1.94196e-04 DD step 36479999 load imb.: force 2.1% Step Time Lambda 36480000 729600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11878e+03 1.19360e+04 1.62865e+01 6.01160e+01 -8.92219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42662e+04 -1.50355e+04 -1.23392e+05 3.04193e+04 -9.29731e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 -4.19764e+01 1.94677e-04 DD step 36484999 load imb.: force 1.5% Step Time Lambda 36485000 729700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10484e+03 1.18231e+04 1.40811e+01 5.92111e+01 -8.93716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.52148e+04 -1.23585e+05 3.07922e+04 -9.27931e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -7.34709e+01 2.00316e-04 DD step 36489999 load imb.: force 1.2% Step Time Lambda 36490000 729800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94069e+03 1.19383e+04 1.17770e+01 7.07897e+01 -8.94405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.49552e+04 -1.23545e+05 3.02207e+04 -9.33241e+04 Temperature Pressure (bar) Constr. rmsd 2.95985e+02 6.37900e+00 1.88757e-04 DD step 36494999 load imb.: force 2.2% Step Time Lambda 36495000 729900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10310e+03 1.18869e+04 2.25219e+01 5.56251e+01 -8.97730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41253e+04 -1.49901e+04 -1.23820e+05 3.09353e+04 -9.28849e+04 Temperature Pressure (bar) Constr. rmsd 3.02984e+02 -3.97077e+01 1.89394e-04 DD step 36499999 load imb.: force 3.2% Step Time Lambda 36500000 730000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94930e+03 1.19975e+04 1.06074e+01 5.56806e+01 -8.86331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35566e+04 -1.49642e+04 -1.22141e+05 3.07212e+04 -9.14196e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 5.93108e+00 1.94264e-04 DD step 36504999 load imb.: force 2.2% Step Time Lambda 36505000 730100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09491e+03 1.19517e+04 2.19215e+01 5.24350e+01 -8.90420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41004e+04 -1.51245e+04 -1.23146e+05 3.06505e+04 -9.24954e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 -4.49002e+01 2.02760e-04 DD step 36509999 load imb.: force 2.6% Step Time Lambda 36510000 730200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07308e+03 1.18918e+04 1.23090e+01 5.47039e+01 -8.91424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42431e+04 -1.51240e+04 -1.23478e+05 3.05958e+04 -9.28818e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 9.52520e+00 2.02023e-04 DD step 36514999 load imb.: force 1.5% Step Time Lambda 36515000 730300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97664e+03 1.19971e+04 3.00691e+01 4.65470e+01 -8.93448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44006e+04 -1.51500e+04 -1.23845e+05 3.06809e+04 -9.31641e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -3.23605e+01 1.93346e-04 DD step 36519999 load imb.: force 1.2% Step Time Lambda 36520000 730400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87253e+03 1.19140e+04 1.37519e+01 4.18028e+01 -8.91781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37653e+04 -1.51304e+04 -1.23232e+05 3.08996e+04 -9.23321e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -1.00735e+01 1.98041e-04 DD step 36524999 load imb.: force 2.8% Step Time Lambda 36525000 730500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97672e+03 1.19900e+04 1.06199e+01 4.26763e+01 -8.90862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43285e+04 -1.50480e+04 -1.23443e+05 3.03108e+04 -9.31319e+04 Temperature Pressure (bar) Constr. rmsd 2.96867e+02 9.51285e+00 1.86101e-04 DD step 36529999 load imb.: force 3.2% Step Time Lambda 36530000 730600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13918e+03 1.19925e+04 1.73390e+01 5.68475e+01 -8.90707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41275e+04 -1.50770e+04 -1.23069e+05 3.07025e+04 -9.23668e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 5.60789e+01 1.99908e-04 DD step 36534999 load imb.: force 2.7% Step Time Lambda 36535000 730700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95950e+03 1.16536e+04 3.27510e+01 8.09951e+01 -8.92657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35518e+04 -1.50035e+04 -1.23094e+05 3.10463e+04 -9.20479e+04 Temperature Pressure (bar) Constr. rmsd 3.04071e+02 -1.18428e+02 1.94095e-04 DD step 36539999 load imb.: force 2.8% Step Time Lambda 36540000 730800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97737e+03 1.20101e+04 1.19862e+01 5.43134e+01 -8.91263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39829e+04 -1.50313e+04 -1.23087e+05 3.10345e+04 -9.20523e+04 Temperature Pressure (bar) Constr. rmsd 3.03955e+02 -2.57496e+00 1.93110e-04 Writing checkpoint, step 36540165 at Sun Mar 8 14:49:23 2015 DD step 36544999 load imb.: force 3.7% Step Time Lambda 36545000 730900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09609e+03 1.19866e+04 2.45677e+01 5.52547e+01 -8.91069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38071e+04 -1.51098e+04 -1.22861e+05 3.09880e+04 -9.18734e+04 Temperature Pressure (bar) Constr. rmsd 3.03500e+02 1.42154e+01 1.94949e-04 DD step 36549999 load imb.: force 2.2% Step Time Lambda 36550000 731000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05943e+03 1.16864e+04 1.26966e+01 5.64308e+01 -8.95519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41973e+04 -1.50403e+04 -1.23975e+05 3.12021e+04 -9.27724e+04 Temperature Pressure (bar) Constr. rmsd 3.05597e+02 1.21895e+01 1.97570e-04 DD step 36554999 load imb.: force 3.0% Step Time Lambda 36555000 731100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97258e+03 1.18855e+04 1.91852e+01 6.95051e+01 -8.88434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43000e+04 -1.49685e+04 -1.23165e+05 3.08430e+04 -9.23220e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 1.19916e+01 1.99164e-04 DD step 36559999 load imb.: force 1.3% Step Time Lambda 36560000 731200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98822e+03 1.16571e+04 2.72364e+01 6.56198e+01 -8.87877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32656e+04 -1.48931e+04 -1.22208e+05 3.08133e+04 -9.13950e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 -2.28303e+01 2.03347e-04 DD step 36564999 load imb.: force 1.5% Step Time Lambda 36565000 731300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05464e+03 1.17702e+04 1.42730e+01 5.87381e+01 -8.88869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36459e+04 -1.49503e+04 -1.22585e+05 3.07802e+04 -9.18050e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 3.17385e+01 1.85717e-04 DD step 36569999 load imb.: force 1.1% Step Time Lambda 36570000 731400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04415e+03 1.18537e+04 1.06219e+01 6.25032e+01 -9.00147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34279e+04 -1.49242e+04 -1.23396e+05 3.02233e+04 -9.31726e+04 Temperature Pressure (bar) Constr. rmsd 2.96010e+02 -2.73557e+01 2.01439e-04 DD step 36574999 load imb.: force 2.4% Step Time Lambda 36575000 731500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91418e+03 1.16806e+04 2.08159e+01 6.31477e+01 -8.91249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33202e+04 -1.48516e+04 -1.22618e+05 3.04846e+04 -9.21334e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 4.81632e+00 1.88855e-04 DD step 36579999 load imb.: force 2.3% Step Time Lambda 36580000 731600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06934e+03 1.19529e+04 8.24259e+00 6.48246e+01 -8.86589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43356e+04 -1.51325e+04 -1.23032e+05 3.03029e+04 -9.27288e+04 Temperature Pressure (bar) Constr. rmsd 2.96790e+02 8.27396e+01 1.92972e-04 DD step 36584999 load imb.: force 2.3% Step Time Lambda 36585000 731700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06492e+03 1.18574e+04 1.15824e+01 6.92259e+01 -8.93296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37150e+04 -1.49619e+04 -1.23003e+05 3.10863e+04 -9.19169e+04 Temperature Pressure (bar) Constr. rmsd 3.04463e+02 -5.51839e+01 1.91346e-04 DD step 36589999 load imb.: force 3.2% Step Time Lambda 36590000 731800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02012e+03 1.18697e+04 1.89619e+01 8.09948e+01 -8.95059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38446e+04 -1.50423e+04 -1.23403e+05 3.09005e+04 -9.25025e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 3.20050e+01 1.96809e-04 DD step 36594999 load imb.: force 0.8% Step Time Lambda 36595000 731900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13188e+03 1.18144e+04 1.63591e+01 5.37913e+01 -8.98013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37549e+04 -1.50322e+04 -1.23572e+05 3.09390e+04 -9.26329e+04 Temperature Pressure (bar) Constr. rmsd 3.03020e+02 2.00702e+01 1.96583e-04 DD step 36599999 load imb.: force 1.4% Step Time Lambda 36600000 732000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02090e+03 1.18420e+04 1.31991e+01 6.17876e+01 -8.92672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43755e+04 -1.49447e+04 -1.23650e+05 3.07516e+04 -9.28980e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 1.57169e+01 1.96844e-04 DD step 36604999 load imb.: force 2.1% Step Time Lambda 36605000 732100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16845e+03 1.20569e+04 1.60092e+01 3.98498e+01 -8.94169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43658e+04 -1.51820e+04 -1.23684e+05 3.04368e+04 -9.32467e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 9.54788e+01 1.99912e-04 DD step 36609999 load imb.: force 2.1% Step Time Lambda 36610000 732200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23044e+03 1.19399e+04 2.24266e+01 3.05629e+01 -8.92424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38597e+04 -1.50079e+04 -1.22887e+05 3.08382e+04 -9.20485e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 5.99791e+01 1.96726e-04 DD step 36614999 load imb.: force 2.6% Step Time Lambda 36615000 732300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13450e+03 1.18882e+04 1.89125e+01 4.89146e+01 -8.93848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38351e+04 -1.49844e+04 -1.23114e+05 3.07330e+04 -9.23807e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 7.08764e+00 1.84669e-04 DD step 36619999 load imb.: force 1.5% Step Time Lambda 36620000 732400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98045e+03 1.20964e+04 7.08395e+00 4.74160e+01 -8.95561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46146e+04 -1.50335e+04 -1.24073e+05 3.03269e+04 -9.37460e+04 Temperature Pressure (bar) Constr. rmsd 2.97024e+02 6.45898e+01 1.95431e-04 DD step 36624999 load imb.: force 2.0% Step Time Lambda 36625000 732500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08084e+03 1.19454e+04 1.51556e+01 4.76479e+01 -8.87582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41001e+04 -1.49763e+04 -1.22746e+05 3.08825e+04 -9.18630e+04 Temperature Pressure (bar) Constr. rmsd 3.02466e+02 4.38351e+01 1.92395e-04 DD step 36629999 load imb.: force 1.5% Step Time Lambda 36630000 732600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94573e+03 1.17970e+04 1.74454e+01 7.50173e+01 -8.99532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39307e+04 -1.49952e+04 -1.24044e+05 3.00160e+04 -9.40278e+04 Temperature Pressure (bar) Constr. rmsd 2.93980e+02 8.85212e+01 1.91100e-04 DD step 36634999 load imb.: force 4.8% Step Time Lambda 36635000 732700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15295e+03 1.20529e+04 1.02507e+01 6.36624e+01 -9.00812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41452e+04 -1.51750e+04 -1.24122e+05 3.02270e+04 -9.38946e+04 Temperature Pressure (bar) Constr. rmsd 2.96046e+02 2.93565e+01 2.01160e-04 DD step 36639999 load imb.: force 1.8% Step Time Lambda 36640000 732800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14357e+03 1.17003e+04 1.97952e+01 7.47113e+01 -8.96983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31410e+04 -1.49329e+04 -1.22834e+05 3.05185e+04 -9.23153e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 -6.67630e+01 1.89065e-04 DD step 36644999 load imb.: force 2.8% Step Time Lambda 36645000 732900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19071e+03 1.21462e+04 6.81262e+00 4.74252e+01 -8.84618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43691e+04 -1.52240e+04 -1.22664e+05 3.04539e+04 -9.22099e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 1.14209e+01 1.97669e-04 DD step 36649999 load imb.: force 2.7% Step Time Lambda 36650000 733000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18369e+03 1.19868e+04 1.76314e+01 8.34511e+01 -8.99404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44501e+04 -1.50957e+04 -1.24215e+05 3.02737e+04 -9.39409e+04 Temperature Pressure (bar) Constr. rmsd 2.96504e+02 1.69833e+01 1.91473e-04 DD step 36654999 load imb.: force 3.2% Step Time Lambda 36655000 733100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26336e+03 1.18295e+04 1.09067e+01 5.12582e+01 -8.91517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36332e+04 -1.50514e+04 -1.22681e+05 3.06082e+04 -9.20730e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 5.82178e+01 1.83349e-04 DD step 36659999 load imb.: force 2.2% Step Time Lambda 36660000 733200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24317e+03 1.18426e+04 1.74367e+01 8.20701e+01 -8.96421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37850e+04 -1.50406e+04 -1.23282e+05 3.07400e+04 -9.25425e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 -5.18128e+01 2.04010e-04 DD step 36664999 load imb.: force 2.0% Step Time Lambda 36665000 733300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04810e+03 1.19093e+04 1.78050e+01 4.27908e+01 -8.88605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42975e+04 -1.49488e+04 -1.23089e+05 3.06394e+04 -9.24495e+04 Temperature Pressure (bar) Constr. rmsd 3.00086e+02 4.26186e+01 1.88427e-04 DD step 36669999 load imb.: force 1.4% Step Time Lambda 36670000 733400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01073e+03 1.19220e+04 2.22698e+01 7.49583e+01 -8.84296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37986e+04 -1.50029e+04 -1.22201e+05 3.08935e+04 -9.13077e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 5.92086e+01 2.03114e-04 DD step 36674999 load imb.: force 2.7% Step Time Lambda 36675000 733500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06904e+03 1.18972e+04 1.44598e+01 6.85304e+01 -8.88593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40733e+04 -1.49713e+04 -1.22855e+05 3.09583e+04 -9.18964e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -2.73704e+01 2.00862e-04 DD step 36679999 load imb.: force 1.3% Step Time Lambda 36680000 733600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09234e+03 1.19437e+04 9.47506e+00 4.86444e+01 -8.87149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39858e+04 -1.49487e+04 -1.22555e+05 3.04009e+04 -9.21544e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 -1.72641e+01 2.04016e-04 DD step 36684999 load imb.: force 3.3% Step Time Lambda 36685000 733700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90512e+03 1.19069e+04 1.97637e+01 6.71248e+01 -8.98407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39102e+04 -1.49540e+04 -1.23806e+05 3.01949e+04 -9.36111e+04 Temperature Pressure (bar) Constr. rmsd 2.95732e+02 -5.80885e+01 1.98771e-04 DD step 36689999 load imb.: force 0.7% Step Time Lambda 36690000 733800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09136e+03 1.21992e+04 3.03783e+01 7.65196e+01 -8.96699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45514e+04 -1.53145e+04 -1.24138e+05 3.07572e+04 -9.33811e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 2.78216e+01 2.04353e-04 DD step 36694999 load imb.: force 1.5% Step Time Lambda 36695000 733900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05987e+03 1.19844e+04 2.25618e+01 6.60983e+01 -8.93065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41710e+04 -1.50766e+04 -1.23421e+05 3.09185e+04 -9.25026e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 2.89355e+01 1.99641e-04 DD step 36699999 load imb.: force 0.7% Step Time Lambda 36700000 734000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08852e+03 1.16926e+04 3.07725e+01 4.58362e+01 -8.95566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36080e+04 -1.48930e+04 -1.23200e+05 3.08028e+04 -9.23970e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 2.17060e+01 2.04990e-04 DD step 36704999 load imb.: force 1.3% Step Time Lambda 36705000 734100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22871e+03 1.17891e+04 5.97534e+00 8.28178e+01 -8.96152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35499e+04 -1.49442e+04 -1.23003e+05 3.07137e+04 -9.22890e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 5.83509e+01 2.04554e-04 DD step 36709999 load imb.: force 1.2% Step Time Lambda 36710000 734200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87600e+03 1.17344e+04 1.94324e+01 5.85795e+01 -8.92808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42264e+04 -1.48631e+04 -1.23682e+05 3.02236e+04 -9.34584e+04 Temperature Pressure (bar) Constr. rmsd 2.96013e+02 4.54733e+01 2.10295e-04 DD step 36714999 load imb.: force 2.2% Step Time Lambda 36715000 734300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03403e+03 1.18138e+04 1.01288e+01 5.62867e+01 -8.94230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41858e+04 -1.50001e+04 -1.23695e+05 3.09295e+04 -9.27652e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 -2.45868e+01 1.98477e-04 DD step 36719999 load imb.: force 3.6% Step Time Lambda 36720000 734400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00008e+03 1.17783e+04 1.40441e+01 2.93526e+01 -8.94995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31258e+04 -1.49147e+04 -1.22718e+05 3.06991e+04 -9.20191e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 -1.01150e+02 2.02322e-04 DD step 36724999 load imb.: force 4.2% Step Time Lambda 36725000 734500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87856e+03 1.20036e+04 1.86762e+01 6.88298e+01 -8.90563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44105e+04 -1.49459e+04 -1.23443e+05 3.10014e+04 -9.24417e+04 Temperature Pressure (bar) Constr. rmsd 3.03631e+02 2.66420e+01 1.88435e-04 DD step 36729999 load imb.: force 1.7% Step Time Lambda 36730000 734600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02696e+03 1.17803e+04 2.05010e+01 4.29298e+01 -8.93755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35338e+04 -1.50374e+04 -1.23076e+05 3.06894e+04 -9.23866e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 2.67099e+01 1.97303e-04 DD step 36734999 load imb.: force 1.9% Step Time Lambda 36735000 734700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06471e+03 1.17974e+04 2.29562e+01 6.99089e+01 -8.94593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35966e+04 -1.49531e+04 -1.23054e+05 3.05144e+04 -9.25397e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 -2.17209e+01 1.95469e-04 Writing checkpoint, step 36739830 at Sun Mar 8 15:04:23 2015 DD step 36739999 load imb.: force 2.3% Step Time Lambda 36740000 734800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99278e+03 1.19774e+04 1.80955e+01 5.07208e+01 -8.91924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36818e+04 -1.50504e+04 -1.22886e+05 3.04695e+04 -9.24161e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 -2.92639e+00 1.97330e-04 DD step 36744999 load imb.: force 2.2% Step Time Lambda 36745000 734900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85629e+03 1.19155e+04 1.48669e+01 7.08859e+01 -8.88121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38497e+04 -1.49948e+04 -1.22799e+05 3.10751e+04 -9.17239e+04 Temperature Pressure (bar) Constr. rmsd 3.04353e+02 -2.47906e+01 1.94689e-04 DD step 36749999 load imb.: force 1.7% Step Time Lambda 36750000 735000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97892e+03 1.18526e+04 8.96927e+00 1.14790e+02 -8.97886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37249e+04 -1.50629e+04 -1.23621e+05 3.09692e+04 -9.26519e+04 Temperature Pressure (bar) Constr. rmsd 3.03316e+02 -1.03817e+02 1.98628e-04 DD step 36754999 load imb.: force 2.7% Step Time Lambda 36755000 735100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99445e+03 1.18837e+04 1.54285e+01 4.64456e+01 -8.95511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41759e+04 -1.50578e+04 -1.23845e+05 3.05252e+04 -9.33196e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 -4.31680e+01 1.97504e-04 DD step 36759999 load imb.: force 2.4% Step Time Lambda 36760000 735200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16561e+03 1.19925e+04 2.98552e+01 5.52114e+01 -8.98944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41800e+04 -1.51104e+04 -1.23942e+05 3.08848e+04 -9.30568e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 2.57296e+01 2.10611e-04 DD step 36764999 load imb.: force 1.9% Step Time Lambda 36765000 735300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00528e+03 1.20578e+04 1.79890e+01 4.74671e+01 -8.95167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40874e+04 -1.51609e+04 -1.23637e+05 3.01378e+04 -9.34987e+04 Temperature Pressure (bar) Constr. rmsd 2.95173e+02 -3.00798e+01 2.02448e-04 DD step 36769999 load imb.: force 3.5% Step Time Lambda 36770000 735400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02041e+03 1.19843e+04 2.80839e+01 6.63535e+01 -8.94255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38606e+04 -1.50693e+04 -1.23256e+05 3.05137e+04 -9.27426e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 -1.01227e+02 2.09938e-04 DD step 36774999 load imb.: force 2.1% Step Time Lambda 36775000 735500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97833e+03 1.19544e+04 1.05390e+01 6.29250e+01 -8.87291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40749e+04 -1.50090e+04 -1.22807e+05 3.10989e+04 -9.17080e+04 Temperature Pressure (bar) Constr. rmsd 3.04586e+02 2.25997e+01 2.05889e-04 DD step 36779999 load imb.: force 1.4% Step Time Lambda 36780000 735600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12383e+03 1.17638e+04 1.11277e+01 5.90441e+01 -8.88289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39444e+04 -1.50653e+04 -1.22881e+05 3.07865e+04 -9.20942e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 8.97208e+01 1.95590e-04 DD step 36784999 load imb.: force 3.9% Step Time Lambda 36785000 735700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22229e+03 1.18322e+04 1.70639e+01 6.88741e+01 -8.93849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40542e+04 -1.50359e+04 -1.23335e+05 3.08864e+04 -9.24482e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 -7.53139e+01 1.96569e-04 DD step 36789999 load imb.: force 1.9% Step Time Lambda 36790000 735800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12493e+03 1.19352e+04 9.62992e+00 4.84908e+01 -8.98090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36869e+04 -1.50097e+04 -1.23387e+05 3.07429e+04 -9.26444e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 3.69360e+01 1.95281e-04 DD step 36794999 load imb.: force 3.3% Step Time Lambda 36795000 735900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94091e+03 1.19183e+04 2.20512e+01 7.75456e+01 -8.93429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29387e+04 -1.48584e+04 -1.22181e+05 3.04978e+04 -9.16835e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 -6.16370e+01 2.01466e-04 DD step 36799999 load imb.: force 2.5% Step Time Lambda 36800000 736000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04226e+03 1.18888e+04 1.22537e+01 7.06700e+01 -8.89186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41670e+04 -1.49474e+04 -1.23019e+05 3.06073e+04 -9.24119e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 1.32900e+02 1.88164e-04 DD step 36804999 load imb.: force 1.8% Step Time Lambda 36805000 736100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28924e+03 1.21599e+04 1.25783e+01 6.22277e+01 -8.95743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42818e+04 -1.52438e+04 -1.23576e+05 3.02736e+04 -9.33024e+04 Temperature Pressure (bar) Constr. rmsd 2.96503e+02 2.37280e+01 1.94556e-04 DD step 36809999 load imb.: force 2.0% Step Time Lambda 36810000 736200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06452e+03 1.18907e+04 1.38885e+01 4.33834e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39540e+04 -1.49353e+04 -1.23146e+05 3.08068e+04 -9.23391e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 1.22341e+02 1.97793e-04 DD step 36814999 load imb.: force 2.5% Step Time Lambda 36815000 736300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06184e+03 1.19874e+04 2.46954e+01 6.35530e+01 -8.91560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49758e+04 -1.51808e+04 -1.24175e+05 3.13962e+04 -9.27789e+04 Temperature Pressure (bar) Constr. rmsd 3.07497e+02 9.31757e+01 2.10088e-04 DD step 36819999 load imb.: force 1.2% Step Time Lambda 36820000 736400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01948e+03 1.19898e+04 1.51784e+01 6.28930e+01 -8.92561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43778e+04 -1.51887e+04 -1.23735e+05 3.06261e+04 -9.31092e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -1.06368e+01 1.91575e-04 DD step 36824999 load imb.: force 2.2% Step Time Lambda 36825000 736500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16137e+03 1.19571e+04 1.67274e+01 7.62731e+01 -8.91979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36933e+04 -1.50679e+04 -1.22748e+05 3.01840e+04 -9.25637e+04 Temperature Pressure (bar) Constr. rmsd 2.95626e+02 -2.49384e+01 1.86858e-04 DD step 36829999 load imb.: force 4.0% Step Time Lambda 36830000 736600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81700e+03 1.18945e+04 1.24792e+01 6.32679e+01 -8.89828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40455e+04 -1.48447e+04 -1.23086e+05 3.12741e+04 -9.18116e+04 Temperature Pressure (bar) Constr. rmsd 3.06302e+02 3.29923e+01 2.04578e-04 DD step 36834999 load imb.: force 1.9% Step Time Lambda 36835000 736700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01132e+03 1.20135e+04 2.21268e+01 3.83076e+01 -8.86759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40553e+04 -1.50462e+04 -1.22692e+05 3.03934e+04 -9.22988e+04 Temperature Pressure (bar) Constr. rmsd 2.97676e+02 2.55917e+00 1.87914e-04 DD step 36839999 load imb.: force 2.8% Step Time Lambda 36840000 736800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98422e+03 1.17996e+04 1.24015e+01 6.80781e+01 -8.92668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35700e+04 -1.49430e+04 -1.22916e+05 3.07936e+04 -9.21219e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 -8.25304e+00 1.93150e-04 DD step 36844999 load imb.: force 2.1% Step Time Lambda 36845000 736900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11090e+03 1.17919e+04 3.25930e+01 6.20746e+01 -8.89210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38081e+04 -1.48222e+04 -1.22554e+05 3.05246e+04 -9.20292e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 4.20992e+01 1.91422e-04 DD step 36849999 load imb.: force 2.4% Step Time Lambda 36850000 737000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04240e+03 1.19520e+04 1.59370e+01 5.62534e+01 -8.92263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38949e+04 -1.50001e+04 -1.23055e+05 3.07349e+04 -9.23200e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 -1.02029e+01 2.01763e-04 DD step 36854999 load imb.: force 1.5% Step Time Lambda 36855000 737100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07877e+03 1.19619e+04 9.63728e+00 6.55710e+01 -8.90272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36622e+04 -1.51266e+04 -1.22700e+05 3.03480e+04 -9.23522e+04 Temperature Pressure (bar) Constr. rmsd 2.97231e+02 -4.78122e+01 2.07670e-04 DD step 36859999 load imb.: force 1.3% Step Time Lambda 36860000 737200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16009e+03 1.15074e+04 1.29871e+01 6.36300e+01 -8.91340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38301e+04 -1.50000e+04 -1.23220e+05 3.00405e+04 -9.31796e+04 Temperature Pressure (bar) Constr. rmsd 2.94220e+02 5.65459e+01 1.82269e-04 DD step 36864999 load imb.: force 3.2% Step Time Lambda 36865000 737300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04655e+03 1.19949e+04 1.57271e+01 7.11317e+01 -8.88534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38706e+04 -1.50958e+04 -1.22691e+05 3.03293e+04 -9.23622e+04 Temperature Pressure (bar) Constr. rmsd 2.97048e+02 1.85501e+01 1.98429e-04 DD step 36869999 load imb.: force 3.2% Step Time Lambda 36870000 737400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10677e+03 1.18569e+04 2.20618e+01 4.82584e+01 -8.89308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45343e+04 -1.50256e+04 -1.23457e+05 3.07882e+04 -9.26684e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 2.58884e+01 1.98502e-04 DD step 36874999 load imb.: force 3.2% Step Time Lambda 36875000 737500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00701e+03 1.19866e+04 1.38022e+01 5.92860e+01 -8.87803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47014e+04 -1.50577e+04 -1.23473e+05 3.03372e+04 -9.31355e+04 Temperature Pressure (bar) Constr. rmsd 2.97126e+02 5.91746e+01 1.98640e-04 DD step 36879999 load imb.: force 2.0% Step Time Lambda 36880000 737600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14473e+03 1.18242e+04 1.53815e+01 6.80767e+01 -8.89418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36444e+04 -1.51094e+04 -1.22643e+05 3.07039e+04 -9.19394e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 1.93034e+01 1.91568e-04 DD step 36884999 load imb.: force 2.2% Step Time Lambda 36885000 737700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10702e+03 1.18476e+04 1.17658e+01 5.74945e+01 -8.89719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44553e+04 -1.50263e+04 -1.23430e+05 3.08057e+04 -9.26240e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 6.68267e+01 2.01461e-04 DD step 36889999 load imb.: force 3.1% Step Time Lambda 36890000 737800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14693e+03 1.20372e+04 2.57676e+01 6.22754e+01 -8.92102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43389e+04 -1.51797e+04 -1.23457e+05 3.05758e+04 -9.28807e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 8.43455e+01 1.84308e-04 DD step 36894999 load imb.: force 3.0% Step Time Lambda 36895000 737900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22482e+03 1.17716e+04 2.42083e+01 5.52262e+01 -8.89741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34630e+04 -1.49624e+04 -1.22324e+05 3.02773e+04 -9.20463e+04 Temperature Pressure (bar) Constr. rmsd 2.96539e+02 1.12966e+01 1.88258e-04 DD step 36899999 load imb.: force 2.9% Step Time Lambda 36900000 738000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03824e+03 1.18137e+04 4.94446e+00 5.86725e+01 -8.93127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33641e+04 -1.49402e+04 -1.22702e+05 3.04763e+04 -9.22252e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -3.71192e+01 1.94103e-04 DD step 36904999 load imb.: force 1.6% Step Time Lambda 36905000 738100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09683e+03 1.19099e+04 2.14063e+01 6.07034e+01 -8.91347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40138e+04 -1.50159e+04 -1.23076e+05 3.03912e+04 -9.26845e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 8.79114e+00 1.85393e-04 DD step 36909999 load imb.: force 3.4% Step Time Lambda 36910000 738200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02170e+03 1.18336e+04 1.32380e+01 5.21702e+01 -8.91149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37768e+04 -1.50512e+04 -1.23022e+05 3.10405e+04 -9.19817e+04 Temperature Pressure (bar) Constr. rmsd 3.04014e+02 6.88576e+01 2.12461e-04 DD step 36914999 load imb.: force 4.0% Step Time Lambda 36915000 738300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06786e+03 1.20750e+04 2.27831e+01 4.67228e+01 -8.91789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40527e+04 -1.53682e+04 -1.23387e+05 3.06780e+04 -9.27095e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 1.76780e+01 1.96281e-04 DD step 36919999 load imb.: force 1.1% Step Time Lambda 36920000 738400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94998e+03 1.20119e+04 8.53232e+00 5.75477e+01 -8.88769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38479e+04 -1.50706e+04 -1.22767e+05 3.10980e+04 -9.16694e+04 Temperature Pressure (bar) Constr. rmsd 3.04578e+02 2.58951e+01 1.99530e-04 DD step 36924999 load imb.: force 2.1% Step Time Lambda 36925000 738500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14361e+03 1.17376e+04 1.75585e+01 6.37819e+01 -8.90667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40976e+04 -1.49804e+04 -1.23182e+05 3.07148e+04 -9.24673e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 8.43567e+01 2.12207e-04 DD step 36929999 load imb.: force 3.7% Step Time Lambda 36930000 738600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08726e+03 1.19800e+04 1.46339e+01 7.27683e+01 -8.91686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41950e+04 -1.50861e+04 -1.23295e+05 3.06097e+04 -9.26853e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -3.40256e+01 1.92578e-04 DD step 36934999 load imb.: force 2.4% Step Time Lambda 36935000 738700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98984e+03 1.18166e+04 1.75311e+01 7.82678e+01 -8.90459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33128e+04 -1.47971e+04 -1.22253e+05 3.07282e+04 -9.15252e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 -8.65939e+01 1.91357e-04 Writing checkpoint, step 36939530 at Sun Mar 8 15:19:23 2015 DD step 36939999 load imb.: force 3.8% Step Time Lambda 36940000 738800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18645e+03 1.20908e+04 1.14995e+01 5.59958e+01 -8.89852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39353e+04 -1.51463e+04 -1.22722e+05 3.07039e+04 -9.20182e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 -7.74334e+01 1.89609e-04 DD step 36944999 load imb.: force 2.6% Step Time Lambda 36945000 738900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98461e+03 1.18721e+04 1.11681e+01 6.45743e+01 -8.96578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36678e+04 -1.49955e+04 -1.23389e+05 3.12251e+04 -9.21637e+04 Temperature Pressure (bar) Constr. rmsd 3.05822e+02 -1.14033e+02 2.00437e-04 DD step 36949999 load imb.: force 3.1% Step Time Lambda 36950000 739000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00652e+03 1.18593e+04 1.02710e+01 6.79789e+01 -8.89547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40148e+04 -1.49746e+04 -1.23000e+05 3.02404e+04 -9.27597e+04 Temperature Pressure (bar) Constr. rmsd 2.96178e+02 -6.81820e+01 1.83103e-04 DD step 36954999 load imb.: force 2.9% Step Time Lambda 36955000 739100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92448e+03 1.18708e+04 1.03161e+01 6.70059e+01 -8.90340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39938e+04 -1.49916e+04 -1.23147e+05 3.03026e+04 -9.28442e+04 Temperature Pressure (bar) Constr. rmsd 2.96786e+02 -4.96307e+00 1.92439e-04 DD step 36959999 load imb.: force 2.3% Step Time Lambda 36960000 739200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21295e+03 1.15989e+04 2.13105e+01 6.28598e+01 -8.94011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36238e+04 -1.51072e+04 -1.23236e+05 3.05972e+04 -9.26387e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 2.79216e+01 1.95214e-04 DD step 36964999 load imb.: force 3.3% Step Time Lambda 36965000 739300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00402e+03 1.20154e+04 2.66605e+01 5.05346e+01 -8.97896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44252e+04 -1.50795e+04 -1.24198e+05 3.03116e+04 -9.38860e+04 Temperature Pressure (bar) Constr. rmsd 2.96875e+02 3.09741e+01 1.85620e-04 DD step 36969999 load imb.: force 4.2% Step Time Lambda 36970000 739400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86635e+03 1.18154e+04 2.76381e+01 5.46073e+01 -8.94698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35347e+04 -1.50587e+04 -1.23299e+05 3.05100e+04 -9.27892e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 9.08644e+00 1.93090e-04 DD step 36974999 load imb.: force 1.5% Step Time Lambda 36975000 739500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00049e+03 1.18881e+04 2.04367e+01 5.85353e+01 -8.95440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38145e+04 -1.49074e+04 -1.23298e+05 3.04766e+04 -9.28218e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 1.21734e+01 1.92751e-04 DD step 36979999 load imb.: force 2.3% Step Time Lambda 36980000 739600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92334e+03 1.18475e+04 1.92621e+01 6.37322e+01 -8.95538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38151e+04 -1.49648e+04 -1.23480e+05 3.07856e+04 -9.26942e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 -2.82414e+00 2.00753e-04 DD step 36984999 load imb.: force 3.8% Step Time Lambda 36985000 739700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07647e+03 1.18436e+04 1.00459e+01 5.27173e+01 -8.94400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36092e+04 -1.49690e+04 -1.23035e+05 3.10062e+04 -9.20291e+04 Temperature Pressure (bar) Constr. rmsd 3.03678e+02 -1.19317e+01 2.07076e-04 DD step 36989999 load imb.: force 2.5% Step Time Lambda 36990000 739800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91241e+03 1.17857e+04 1.16592e+01 6.84484e+01 -8.92077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42938e+04 -1.49142e+04 -1.23638e+05 3.08586e+04 -9.27790e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 3.30246e+01 1.99879e-04 DD step 36994999 load imb.: force 5.1% Step Time Lambda 36995000 739900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17156e+03 1.21970e+04 1.69019e+01 5.21057e+01 -8.89573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42006e+04 -1.52373e+04 -1.22958e+05 3.07768e+04 -9.21809e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 5.94646e+01 2.13632e-04 DD step 36999999 load imb.: force 2.7% Step Time Lambda 37000000 740000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11069e+03 1.18332e+04 2.17109e+01 7.32946e+01 -8.91814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36786e+04 -1.52053e+04 -1.23026e+05 3.05194e+04 -9.25071e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 -2.48738e+01 1.94610e-04 DD step 37004999 load imb.: force 2.8% Step Time Lambda 37005000 740100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99260e+03 1.20985e+04 2.91695e+01 5.59058e+01 -8.92921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.50995e+04 -1.23613e+05 3.10924e+04 -9.25206e+04 Temperature Pressure (bar) Constr. rmsd 3.04522e+02 1.41387e+01 1.92154e-04 DD step 37009999 load imb.: force 4.0% Step Time Lambda 37010000 740200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20326e+03 1.20487e+04 1.58712e+01 3.97369e+01 -8.88768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38486e+04 -1.52684e+04 -1.22686e+05 3.02245e+04 -9.24617e+04 Temperature Pressure (bar) Constr. rmsd 2.96022e+02 -6.90155e+01 1.92317e-04 DD step 37014999 load imb.: force 3.8% Step Time Lambda 37015000 740300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11264e+03 1.18181e+04 2.20352e+01 5.20891e+01 -8.91584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36382e+04 -1.51003e+04 -1.22892e+05 3.04779e+04 -9.24141e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 -5.38899e+01 1.94692e-04 DD step 37019999 load imb.: force 1.3% Step Time Lambda 37020000 740400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20091e+03 1.18805e+04 1.74890e+01 4.00332e+01 -8.92060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37222e+04 -1.49977e+04 -1.22787e+05 3.06731e+04 -9.21138e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -2.02514e+01 2.07221e-04 DD step 37024999 load imb.: force 2.0% Step Time Lambda 37025000 740500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00357e+03 1.21652e+04 3.18283e+01 4.38405e+01 -8.90921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43210e+04 -1.51364e+04 -1.23305e+05 3.01412e+04 -9.31638e+04 Temperature Pressure (bar) Constr. rmsd 2.95206e+02 8.92213e+01 2.00198e-04 DD step 37029999 load imb.: force 5.1% Step Time Lambda 37030000 740600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98472e+03 1.19452e+04 2.24540e+01 6.04544e+01 -8.94103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40868e+04 -1.49798e+04 -1.23464e+05 3.06036e+04 -9.28605e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 1.11271e+02 1.98912e-04 DD step 37034999 load imb.: force 2.7% Step Time Lambda 37035000 740700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85679e+03 1.17717e+04 1.14811e+01 6.22278e+01 -8.95555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41247e+04 -1.49184e+04 -1.23896e+05 3.12969e+04 -9.25995e+04 Temperature Pressure (bar) Constr. rmsd 3.06526e+02 4.99125e+01 1.86398e-04 DD step 37039999 load imb.: force 2.5% Step Time Lambda 37040000 740800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10805e+03 1.19008e+04 1.59058e+01 4.50440e+01 -8.97325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38463e+04 -1.50427e+04 -1.23552e+05 3.08332e+04 -9.27185e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 -5.95937e+01 2.07537e-04 DD step 37044999 load imb.: force 2.4% Step Time Lambda 37045000 740900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04660e+03 1.19341e+04 9.41274e+00 7.59343e+01 -8.89009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36750e+04 -1.50431e+04 -1.22553e+05 2.99264e+04 -9.26266e+04 Temperature Pressure (bar) Constr. rmsd 2.93102e+02 1.08376e+02 1.91687e-04 DD step 37049999 load imb.: force 1.9% Step Time Lambda 37050000 741000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94493e+03 1.19156e+04 1.56869e+01 6.59000e+01 -8.95142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36477e+04 -1.50168e+04 -1.23237e+05 3.08251e+04 -9.24115e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 -2.37123e+01 1.85087e-04 DD step 37054999 load imb.: force 1.5% Step Time Lambda 37055000 741100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24705e+03 1.19548e+04 1.50126e+01 6.03355e+01 -8.92156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38586e+04 -1.51449e+04 -1.22942e+05 3.08100e+04 -9.21319e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 -2.07872e+01 1.90431e-04 DD step 37059999 load imb.: force 1.5% Step Time Lambda 37060000 741200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92798e+03 1.18462e+04 2.02708e+01 6.30574e+01 -8.92888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38093e+04 -1.49757e+04 -1.23216e+05 3.05354e+04 -9.26808e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 5.71967e+00 1.93125e-04 DD step 37064999 load imb.: force 4.4% Step Time Lambda 37065000 741300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02882e+03 1.20852e+04 8.39218e+00 7.71024e+01 -8.90566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44437e+04 -1.49844e+04 -1.23285e+05 3.08374e+04 -9.24478e+04 Temperature Pressure (bar) Constr. rmsd 3.02025e+02 1.21812e+01 1.93373e-04 DD step 37069999 load imb.: force 2.7% Step Time Lambda 37070000 741400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18228e+03 1.19570e+04 3.16193e+01 8.17137e+01 -8.90045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44193e+04 -1.50762e+04 -1.23247e+05 3.05532e+04 -9.26942e+04 Temperature Pressure (bar) Constr. rmsd 2.99242e+02 1.98524e+01 2.02270e-04 DD step 37074999 load imb.: force 3.1% Step Time Lambda 37075000 741500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96299e+03 1.19117e+04 1.17756e+01 3.74230e+01 -8.92544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36905e+04 -1.49810e+04 -1.23002e+05 3.07990e+04 -9.22030e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 -4.35585e+01 1.94701e-04 DD step 37079999 load imb.: force 3.6% Step Time Lambda 37080000 741600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95579e+03 1.19423e+04 1.49032e+01 5.63192e+01 -8.92370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41320e+04 -1.50396e+04 -1.23439e+05 3.11628e+04 -9.22764e+04 Temperature Pressure (bar) Constr. rmsd 3.05212e+02 7.87297e+01 1.99933e-04 DD step 37084999 load imb.: force 3.0% Step Time Lambda 37085000 741700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02776e+03 1.20503e+04 3.27534e+01 5.68589e+01 -8.92988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42347e+04 -1.50906e+04 -1.23456e+05 3.04945e+04 -9.29619e+04 Temperature Pressure (bar) Constr. rmsd 2.98666e+02 6.43722e+01 1.98532e-04 DD step 37089999 load imb.: force 1.5% Step Time Lambda 37090000 741800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95924e+03 1.17943e+04 3.70425e+01 6.72205e+01 -8.90026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37277e+04 -1.49140e+04 -1.22786e+05 3.02372e+04 -9.25493e+04 Temperature Pressure (bar) Constr. rmsd 2.96146e+02 -1.01826e+01 1.94024e-04 DD step 37094999 load imb.: force 3.3% Step Time Lambda 37095000 741900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34921e+03 1.18048e+04 2.49884e+01 7.20175e+01 -8.94993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38742e+04 -1.50836e+04 -1.23206e+05 3.03551e+04 -9.28509e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 -6.91559e+01 1.86056e-04 DD step 37099999 load imb.: force 2.5% Step Time Lambda 37100000 742000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93256e+03 1.19344e+04 2.12040e+01 5.47079e+01 -8.90730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42485e+04 -1.49628e+04 -1.23341e+05 3.06401e+04 -9.27013e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -6.85573e+00 1.93420e-04 DD step 37104999 load imb.: force 2.7% Step Time Lambda 37105000 742100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10676e+03 1.17453e+04 1.40638e+01 5.63350e+01 -8.95201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36748e+04 -1.49634e+04 -1.23236e+05 3.03374e+04 -9.28985e+04 Temperature Pressure (bar) Constr. rmsd 2.97128e+02 2.81471e+01 1.99432e-04 DD step 37109999 load imb.: force 2.4% Step Time Lambda 37110000 742200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95724e+03 1.19720e+04 1.82130e+01 6.75975e+01 -8.91078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37214e+04 -1.48944e+04 -1.22709e+05 3.10503e+04 -9.16583e+04 Temperature Pressure (bar) Constr. rmsd 3.04110e+02 6.45420e+01 1.91395e-04 DD step 37114999 load imb.: force 1.9% Step Time Lambda 37115000 742300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09284e+03 1.19867e+04 1.89462e+01 4.76073e+01 -8.89460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42106e+04 -1.50598e+04 -1.23070e+05 3.06392e+04 -9.24312e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 7.69306e+00 1.95236e-04 DD step 37119999 load imb.: force 3.0% Step Time Lambda 37120000 742400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88305e+03 1.18824e+04 1.82155e+01 5.70237e+01 -8.91869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41958e+04 -1.50506e+04 -1.23593e+05 3.07313e+04 -9.28614e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -1.49506e+01 1.85283e-04 DD step 37124999 load imb.: force 2.3% Step Time Lambda 37125000 742500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04644e+03 1.17210e+04 1.69082e+01 8.37348e+01 -8.89449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37666e+04 -1.48920e+04 -1.22735e+05 3.06811e+04 -9.20544e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 -6.58814e+01 1.97458e-04 DD step 37129999 load imb.: force 1.6% Step Time Lambda 37130000 742600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23685e+03 1.17193e+04 2.24441e+01 6.47324e+01 -8.98370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40006e+04 -1.50517e+04 -1.23846e+05 3.09968e+04 -9.28492e+04 Temperature Pressure (bar) Constr. rmsd 3.03586e+02 -2.83021e+01 1.94078e-04 DD step 37134999 load imb.: force 3.1% Step Time Lambda 37135000 742700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90613e+03 1.21101e+04 1.47188e+01 5.74159e+01 -8.91999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48449e+04 -1.50840e+04 -1.24040e+05 3.06051e+04 -9.34352e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -6.56632e+01 1.92700e-04 Writing checkpoint, step 37138945 at Sun Mar 8 15:34:23 2015 DD step 37139999 load imb.: force 3.7% Step Time Lambda 37140000 742800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17102e+03 1.19747e+04 1.91200e+01 6.53022e+01 -8.95955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37818e+04 -1.50594e+04 -1.23207e+05 3.03604e+04 -9.28461e+04 Temperature Pressure (bar) Constr. rmsd 2.97353e+02 -6.65789e+01 1.88377e-04 DD step 37144999 load imb.: force 2.5% Step Time Lambda 37145000 742900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01280e+03 1.18968e+04 1.01244e+01 8.08643e+01 -8.97343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40893e+04 -1.50520e+04 -1.23875e+05 3.09302e+04 -9.29448e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 3.04379e+01 1.97571e-04 DD step 37149999 load imb.: force 1.7% Step Time Lambda 37150000 743000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01180e+03 1.20008e+04 1.21880e+01 7.11388e+01 -8.95165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41346e+04 -1.50259e+04 -1.23581e+05 3.07648e+04 -9.28163e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 -1.35334e+01 1.90076e-04 DD step 37154999 load imb.: force 2.3% Step Time Lambda 37155000 743100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10857e+03 1.17547e+04 9.64864e+00 6.57494e+01 -8.95621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34559e+04 -1.49480e+04 -1.23027e+05 3.04169e+04 -9.26105e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 5.83452e+01 1.97915e-04 DD step 37159999 load imb.: force 1.7% Step Time Lambda 37160000 743200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93794e+03 1.18573e+04 1.23045e+01 5.54273e+01 -8.93340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35007e+04 -1.49714e+04 -1.22943e+05 3.06108e+04 -9.23323e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 -3.21689e+01 1.94884e-04 DD step 37164999 load imb.: force 1.3% Step Time Lambda 37165000 743300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05414e+03 1.18216e+04 1.40080e+01 6.10194e+01 -8.90357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41520e+04 -1.49791e+04 -1.23216e+05 3.05303e+04 -9.26857e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -1.50749e+01 1.94548e-04 DD step 37169999 load imb.: force 2.3% Step Time Lambda 37170000 743400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98477e+03 1.19689e+04 2.17447e+01 4.90431e+01 -8.90250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39268e+04 -1.50013e+04 -1.22929e+05 3.00456e+04 -9.28831e+04 Temperature Pressure (bar) Constr. rmsd 2.94270e+02 -4.72898e-01 1.88479e-04 DD step 37174999 load imb.: force 2.6% Step Time Lambda 37175000 743500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14451e+03 1.17672e+04 7.85193e+00 6.66055e+01 -8.96123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41096e+04 -1.50146e+04 -1.23750e+05 3.05232e+04 -9.32271e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 9.18387e+01 1.91941e-04 DD step 37179999 load imb.: force 2.2% Step Time Lambda 37180000 743600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02275e+03 1.20960e+04 1.07020e+01 5.85996e+01 -8.97318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37299e+04 -1.51590e+04 -1.23433e+05 3.07044e+04 -9.27282e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 2.23956e+00 1.98717e-04 DD step 37184999 load imb.: force 5.3% Step Time Lambda 37185000 743700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20014e+03 1.18063e+04 2.02291e+01 8.99311e+01 -8.92748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38964e+04 -1.50437e+04 -1.23098e+05 3.07272e+04 -9.23711e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 8.38202e+01 1.97445e-04 DD step 37189999 load imb.: force 1.7% Step Time Lambda 37190000 743800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86107e+03 1.21670e+04 1.25327e+01 5.39216e+01 -8.98912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43029e+04 -1.51938e+04 -1.24293e+05 3.07509e+04 -9.35425e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -5.56969e+01 2.03680e-04 DD step 37194999 load imb.: force 1.3% Step Time Lambda 37195000 743900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19016e+03 1.20063e+04 1.04319e+01 6.67786e+01 -8.93787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44051e+04 -1.50765e+04 -1.23587e+05 3.06101e+04 -9.29766e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 -8.37461e+01 1.94938e-04 DD step 37199999 load imb.: force 3.0% Step Time Lambda 37200000 744000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23449e+03 1.20952e+04 1.18451e+01 6.55262e+01 -8.99005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39072e+04 -1.49630e+04 -1.23364e+05 3.04527e+04 -9.29110e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 1.56757e+01 2.02896e-04 DD step 37204999 load imb.: force 3.0% Step Time Lambda 37205000 744100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20174e+03 1.20129e+04 6.61811e+00 5.04176e+01 -8.90807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42625e+04 -1.52828e+04 -1.23354e+05 3.03510e+04 -9.30033e+04 Temperature Pressure (bar) Constr. rmsd 2.97261e+02 -4.61846e+01 1.99863e-04 DD step 37209999 load imb.: force 2.4% Step Time Lambda 37210000 744200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06776e+03 1.19281e+04 2.03232e+01 5.73141e+01 -8.86121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42896e+04 -1.50313e+04 -1.22859e+05 3.05866e+04 -9.22729e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 4.19407e+01 1.96216e-04 DD step 37214999 load imb.: force 2.1% Step Time Lambda 37215000 744300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95746e+03 1.18708e+04 1.11095e+01 6.01970e+01 -8.96145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38348e+04 -1.51435e+04 -1.23693e+05 3.05084e+04 -9.31849e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -3.26385e+01 2.07685e-04 DD step 37219999 load imb.: force 1.1% Step Time Lambda 37220000 744400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14809e+03 1.17574e+04 9.74837e+00 6.40144e+01 -8.94328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37857e+04 -1.50363e+04 -1.23276e+05 3.09301e+04 -9.23455e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 -3.29257e+00 2.01510e-04 DD step 37224999 load imb.: force 4.7% Step Time Lambda 37225000 744500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22188e+03 1.19690e+04 1.99949e+01 5.96020e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39794e+04 -1.50554e+04 -1.23048e+05 3.06079e+04 -9.24398e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -5.43596e+00 1.95705e-04 DD step 37229999 load imb.: force 4.2% Step Time Lambda 37230000 744600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01446e+03 1.18029e+04 1.34596e+01 5.43465e+01 -8.91871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40859e+04 -1.49476e+04 -1.23335e+05 2.99234e+04 -9.34120e+04 Temperature Pressure (bar) Constr. rmsd 2.93073e+02 -1.15150e+02 1.95459e-04 DD step 37234999 load imb.: force 2.5% Step Time Lambda 37235000 744700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11167e+03 1.17004e+04 1.84344e+01 6.14198e+01 -8.96101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37547e+04 -1.49533e+04 -1.23426e+05 3.06520e+04 -9.27742e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 7.67366e+01 1.95658e-04 DD step 37239999 load imb.: force 2.8% Step Time Lambda 37240000 744800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99509e+03 1.20690e+04 1.89646e+01 7.93266e+01 -8.86630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43482e+04 -1.51400e+04 -1.22989e+05 3.08110e+04 -9.21778e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 7.37894e+01 1.97565e-04 DD step 37244999 load imb.: force 2.9% Step Time Lambda 37245000 744900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98741e+03 1.20321e+04 1.21426e+01 4.81131e+01 -9.00319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36619e+04 -1.49780e+04 -1.23592e+05 3.02174e+04 -9.33746e+04 Temperature Pressure (bar) Constr. rmsd 2.95953e+02 -6.98632e+01 1.97617e-04 DD step 37249999 load imb.: force 1.9% Step Time Lambda 37250000 745000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03624e+03 1.18887e+04 2.48538e+01 5.13105e+01 -8.92456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39928e+04 -1.49769e+04 -1.23214e+05 3.07209e+04 -9.24934e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 4.07032e+01 1.94806e-04 DD step 37254999 load imb.: force 1.9% Step Time Lambda 37255000 745100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12735e+03 1.18799e+04 1.30153e+01 7.72784e+01 -8.91890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36822e+04 -1.50920e+04 -1.22866e+05 3.08039e+04 -9.20617e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 -8.86312e+01 2.08942e-04 DD step 37259999 load imb.: force 3.7% Step Time Lambda 37260000 745200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16096e+03 1.19109e+04 2.59024e+01 5.91004e+01 -9.01594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41409e+04 -1.51754e+04 -1.24319e+05 3.09883e+04 -9.33306e+04 Temperature Pressure (bar) Constr. rmsd 3.03503e+02 1.17401e+01 2.03710e-04 DD step 37264999 load imb.: force 4.3% Step Time Lambda 37265000 745300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02092e+03 1.17777e+04 1.02149e+01 6.10850e+01 -8.94046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36998e+04 -1.49537e+04 -1.23188e+05 3.08551e+04 -9.23330e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 -1.39580e+01 2.03283e-04 DD step 37269999 load imb.: force 3.2% Step Time Lambda 37270000 745400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96944e+03 1.18362e+04 1.70346e+01 6.01700e+01 -8.91608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39800e+04 -1.50617e+04 -1.23320e+05 3.08201e+04 -9.24995e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 8.31679e+00 1.98708e-04 DD step 37274999 load imb.: force 3.2% Step Time Lambda 37275000 745500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01407e+03 1.19384e+04 1.69538e+01 5.48528e+01 -8.98258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38161e+04 -1.50875e+04 -1.23705e+05 3.07472e+04 -9.29581e+04 Temperature Pressure (bar) Constr. rmsd 3.01141e+02 -5.18624e+01 1.92185e-04 DD step 37279999 load imb.: force 1.9% Step Time Lambda 37280000 745600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15111e+03 1.17888e+04 1.18966e+01 6.39103e+01 -8.95107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39068e+04 -1.50535e+04 -1.23455e+05 3.07495e+04 -9.27057e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 2.03116e+01 1.93620e-04 DD step 37284999 load imb.: force 2.7% Step Time Lambda 37285000 745700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89760e+03 1.20340e+04 3.36035e+01 6.29826e+01 -8.90969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.49848e+04 -1.23733e+05 3.05143e+04 -9.32184e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 2.61048e+01 1.97065e-04 DD step 37289999 load imb.: force 2.1% Step Time Lambda 37290000 745800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03557e+03 1.19913e+04 1.17491e+01 5.15174e+01 -8.90445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.49380e+04 -1.22740e+05 3.03679e+04 -9.23716e+04 Temperature Pressure (bar) Constr. rmsd 2.97427e+02 -3.31321e+01 1.91357e-04 DD step 37294999 load imb.: force 4.5% Step Time Lambda 37295000 745900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.17482e+04 2.14481e+01 7.01078e+01 -8.90409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40674e+04 -1.49261e+04 -1.23132e+05 3.05250e+04 -9.26068e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 -6.44726e+01 2.03879e-04 DD step 37299999 load imb.: force 2.6% Step Time Lambda 37300000 746000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94893e+03 1.19660e+04 1.55219e+01 4.78053e+01 -8.93303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35762e+04 -1.49951e+04 -1.22923e+05 3.07004e+04 -9.22229e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 -1.17251e+02 1.88648e-04 DD step 37304999 load imb.: force 2.3% Step Time Lambda 37305000 746100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00473e+03 1.18747e+04 2.90198e+01 5.07423e+01 -8.92140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34883e+04 -1.49884e+04 -1.22732e+05 3.08926e+04 -9.18390e+04 Temperature Pressure (bar) Constr. rmsd 3.02565e+02 -2.52790e+01 2.11271e-04 DD step 37309999 load imb.: force 0.9% Step Time Lambda 37310000 746200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98215e+03 1.19179e+04 1.89045e+01 6.50265e+01 -8.91506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41942e+04 -1.51031e+04 -1.23464e+05 3.08059e+04 -9.26579e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 7.49599e+01 2.02652e-04 DD step 37314999 load imb.: force 2.9% Step Time Lambda 37315000 746300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94767e+03 1.18330e+04 1.44680e+01 6.59297e+01 -8.87286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41368e+04 -1.49863e+04 -1.22991e+05 3.03897e+04 -9.26009e+04 Temperature Pressure (bar) Constr. rmsd 2.97640e+02 6.32509e+01 1.91535e-04 DD step 37319999 load imb.: force 3.6% Step Time Lambda 37320000 746400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96342e+03 1.18922e+04 2.71923e+01 7.44594e+01 -8.94854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35316e+04 -1.49850e+04 -1.23045e+05 3.05705e+04 -9.24743e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 9.60073e+00 1.89202e-04 DD step 37324999 load imb.: force 2.4% Step Time Lambda 37325000 746500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12981e+03 1.19724e+04 1.46054e+01 6.27469e+01 -8.88673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45047e+04 -1.51089e+04 -1.23301e+05 3.06136e+04 -9.26878e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -5.78124e+01 1.90674e-04 DD step 37329999 load imb.: force 2.9% Step Time Lambda 37330000 746600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02841e+03 1.19359e+04 1.50056e+01 7.59707e+01 -8.91169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38584e+04 -1.50646e+04 -1.22985e+05 3.08951e+04 -9.20894e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 1.05126e+01 1.95566e-04 DD step 37334999 load imb.: force 2.1% Step Time Lambda 37335000 746700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04557e+03 1.20257e+04 8.94953e+00 6.52026e+01 -8.96553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35073e+04 -1.50133e+04 -1.23030e+05 3.03647e+04 -9.26657e+04 Temperature Pressure (bar) Constr. rmsd 2.97396e+02 -4.35145e+01 1.94303e-04 Writing checkpoint, step 37338575 at Sun Mar 8 15:49:23 2015 DD step 37339999 load imb.: force 4.8% Step Time Lambda 37340000 746800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03979e+03 1.19534e+04 1.99199e+01 5.80958e+01 -8.91877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40665e+04 -1.51348e+04 -1.23318e+05 3.06855e+04 -9.26323e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -2.04960e+01 1.96415e-04 DD step 37344999 load imb.: force 1.5% Step Time Lambda 37345000 746900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10257e+03 1.21484e+04 1.63881e+01 7.26540e+01 -8.92892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47227e+04 -1.51083e+04 -1.23780e+05 3.07718e+04 -9.30083e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 3.90534e+01 1.93474e-04 DD step 37349999 load imb.: force 1.6% Step Time Lambda 37350000 747000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02513e+03 1.16328e+04 1.08227e+01 5.36354e+01 -8.95751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34183e+04 -1.48607e+04 -1.23132e+05 3.03023e+04 -9.28294e+04 Temperature Pressure (bar) Constr. rmsd 2.96784e+02 1.39600e+01 1.98743e-04 DD step 37354999 load imb.: force 2.4% Step Time Lambda 37355000 747100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07552e+03 1.18235e+04 1.70679e+01 3.96934e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42609e+04 -1.51583e+04 -1.23857e+05 3.01286e+04 -9.37282e+04 Temperature Pressure (bar) Constr. rmsd 2.95083e+02 6.27398e+00 1.96191e-04 DD step 37359999 load imb.: force 2.4% Step Time Lambda 37360000 747200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20631e+03 1.17096e+04 1.54293e+01 6.31158e+01 -8.96920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31789e+04 -1.48855e+04 -1.22762e+05 3.07509e+04 -9.20109e+04 Temperature Pressure (bar) Constr. rmsd 3.01178e+02 5.45384e+01 1.95571e-04 DD step 37364999 load imb.: force 1.8% Step Time Lambda 37365000 747300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95712e+03 1.18864e+04 2.78487e+01 5.45919e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37654e+04 -1.48880e+04 -1.23123e+05 3.08672e+04 -9.22558e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 -3.62806e+01 2.06855e-04 DD step 37369999 load imb.: force 2.1% Step Time Lambda 37370000 747400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16476e+03 1.18588e+04 8.15872e+00 5.64959e+01 -8.92069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40533e+04 -1.50248e+04 -1.23197e+05 3.02607e+04 -9.29361e+04 Temperature Pressure (bar) Constr. rmsd 2.96377e+02 2.05905e+01 1.83080e-04 DD step 37374999 load imb.: force 3.5% Step Time Lambda 37375000 747500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98279e+03 1.18134e+04 1.47056e+01 7.88547e+01 -8.87339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43280e+04 -1.49529e+04 -1.23125e+05 3.06099e+04 -9.25152e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 -4.70832e+01 1.98248e-04 DD step 37379999 load imb.: force 2.3% Step Time Lambda 37380000 747600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18393e+03 1.19482e+04 1.14116e+01 5.55766e+01 -9.00387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37890e+04 -1.50052e+04 -1.23634e+05 3.08182e+04 -9.28155e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -3.08975e+01 1.98091e-04 DD step 37384999 load imb.: force 4.0% Step Time Lambda 37385000 747700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96631e+03 1.18132e+04 1.19319e+01 5.75930e+01 -8.92767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35311e+04 -1.49749e+04 -1.22934e+05 3.09686e+04 -9.19650e+04 Temperature Pressure (bar) Constr. rmsd 3.03310e+02 -2.77568e+01 1.93306e-04 DD step 37389999 load imb.: force 2.4% Step Time Lambda 37390000 747800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24604e+03 1.18237e+04 8.67505e+00 4.29643e+01 -8.95697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42411e+04 -1.50400e+04 -1.23729e+05 3.10596e+04 -9.26698e+04 Temperature Pressure (bar) Constr. rmsd 3.04201e+02 -2.37050e+01 2.04113e-04 DD step 37394999 load imb.: force 3.0% Step Time Lambda 37395000 747900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14753e+03 1.21123e+04 1.53721e+01 6.18347e+01 -8.89002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42058e+04 -1.51615e+04 -1.22930e+05 3.06570e+04 -9.22735e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 -1.03009e+02 2.02461e-04 DD step 37399999 load imb.: force 4.1% Step Time Lambda 37400000 748000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11922e+03 1.20380e+04 1.21925e+01 5.20739e+01 -8.91328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46906e+04 -1.52623e+04 -1.23864e+05 3.07602e+04 -9.31039e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 -1.37788e+01 2.00325e-04 DD step 37404999 load imb.: force 2.0% Step Time Lambda 37405000 748100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21207e+03 1.17720e+04 1.39707e+01 7.89348e+01 -8.94766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36883e+04 -1.51634e+04 -1.23251e+05 3.03998e+04 -9.28515e+04 Temperature Pressure (bar) Constr. rmsd 2.97739e+02 -1.81346e+01 1.89958e-04 DD step 37409999 load imb.: force 2.9% Step Time Lambda 37410000 748200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26355e+03 1.19011e+04 2.34630e+01 6.85206e+01 -8.96724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38354e+04 -1.50487e+04 -1.23300e+05 3.05581e+04 -9.27417e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 6.16622e+01 1.92534e-04 DD step 37414999 load imb.: force 1.4% Step Time Lambda 37415000 748300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10170e+03 1.20736e+04 2.14352e+01 5.74303e+01 -8.88398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40645e+04 -1.50503e+04 -1.22700e+05 3.11632e+04 -9.15372e+04 Temperature Pressure (bar) Constr. rmsd 3.05216e+02 -1.84377e+01 1.99744e-04 DD step 37419999 load imb.: force 2.4% Step Time Lambda 37420000 748400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07303e+03 1.21278e+04 1.62405e+01 7.39287e+01 -8.90242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45521e+04 -1.51261e+04 -1.23411e+05 3.07626e+04 -9.26487e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 2.30002e+01 2.04996e-04 DD step 37424999 load imb.: force 2.1% Step Time Lambda 37425000 748500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08054e+03 1.19627e+04 1.77596e+01 6.29979e+01 -8.97328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43676e+04 -1.51660e+04 -1.24142e+05 3.08386e+04 -9.33038e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 -1.14885e+01 2.02258e-04 DD step 37429999 load imb.: force 5.0% Step Time Lambda 37430000 748600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31157e+03 1.18263e+04 1.65185e+01 6.26437e+01 -8.93429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40708e+04 -1.50734e+04 -1.23270e+05 3.05461e+04 -9.27240e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 5.53635e+01 2.01505e-04 DD step 37434999 load imb.: force 2.1% Step Time Lambda 37435000 748700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02639e+03 1.20222e+04 1.61660e+01 6.35798e+01 -8.96084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41214e+04 -1.50100e+04 -1.23611e+05 3.08035e+04 -9.28080e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -4.53832e+01 2.03263e-04 DD step 37439999 load imb.: force 2.6% Step Time Lambda 37440000 748800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05923e+03 1.21059e+04 1.37856e+01 6.02001e+01 -8.88959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44732e+04 -1.51328e+04 -1.23263e+05 3.08077e+04 -9.24551e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -1.69374e+01 2.02124e-04 DD step 37444999 load imb.: force 5.0% Step Time Lambda 37445000 748900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09721e+03 1.18968e+04 1.51320e+01 5.23287e+01 -8.96200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36839e+04 -1.50107e+04 -1.23253e+05 3.06291e+04 -9.26241e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 8.99139e+01 1.91650e-04 DD step 37449999 load imb.: force 2.9% Step Time Lambda 37450000 749000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81498e+03 1.19816e+04 1.04497e+01 6.13530e+01 -8.89040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40213e+04 -1.49868e+04 -1.23044e+05 3.03331e+04 -9.27105e+04 Temperature Pressure (bar) Constr. rmsd 2.97086e+02 -3.92366e+01 1.97758e-04 DD step 37454999 load imb.: force 1.5% Step Time Lambda 37455000 749100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02099e+03 1.18442e+04 1.99778e+01 4.16879e+01 -8.91966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39575e+04 -1.49288e+04 -1.23156e+05 3.04721e+04 -9.26840e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 -2.86661e+01 1.97089e-04 DD step 37459999 load imb.: force 1.7% Step Time Lambda 37460000 749200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01749e+03 1.17992e+04 1.46890e+01 5.30951e+01 -8.92377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35686e+04 -1.49797e+04 -1.22902e+05 3.05464e+04 -9.23551e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 -3.15327e+01 1.92224e-04 DD step 37464999 load imb.: force 4.8% Step Time Lambda 37465000 749300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97473e+03 1.16779e+04 1.79518e+01 7.31838e+01 -8.95467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36597e+04 -1.49398e+04 -1.23402e+05 3.07804e+04 -9.26219e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 -6.00467e+01 1.89684e-04 DD step 37469999 load imb.: force 3.3% Step Time Lambda 37470000 749400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99595e+03 1.18615e+04 1.61385e+01 4.25831e+01 -8.91809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36423e+04 -1.48819e+04 -1.22789e+05 3.08770e+04 -9.19119e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 -6.53533e+01 1.99043e-04 DD step 37474999 load imb.: force 2.3% Step Time Lambda 37475000 749500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98050e+03 1.16679e+04 1.30184e+01 7.67563e+01 -8.86563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39880e+04 -1.49162e+04 -1.22822e+05 3.06407e+04 -9.21818e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 6.24954e+01 1.99771e-04 DD step 37479999 load imb.: force 1.9% Step Time Lambda 37480000 749600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93000e+03 1.18887e+04 1.54476e+01 5.14298e+01 -8.93694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36966e+04 -1.48896e+04 -1.23070e+05 3.05212e+04 -9.25489e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 -1.49354e+01 1.96097e-04 DD step 37484999 load imb.: force 3.2% Step Time Lambda 37485000 749700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01331e+03 1.17234e+04 1.95634e+01 5.86416e+01 -8.95507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35608e+04 -1.48925e+04 -1.23189e+05 3.06981e+04 -9.24909e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 -8.83922e+01 2.08506e-04 DD step 37489999 load imb.: force 3.6% Step Time Lambda 37490000 749800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18910e+03 1.19646e+04 1.66439e+01 5.78612e+01 -8.96917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44580e+04 -1.52112e+04 -1.24133e+05 3.07290e+04 -9.34037e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 -3.93019e+00 2.05515e-04 DD step 37494999 load imb.: force 3.1% Step Time Lambda 37495000 749900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94031e+03 1.17761e+04 1.32369e+01 4.86296e+01 -8.96159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40711e+04 -1.50192e+04 -1.23928e+05 3.10220e+04 -9.29059e+04 Temperature Pressure (bar) Constr. rmsd 3.03833e+02 -8.90768e+00 1.98175e-04 DD step 37499999 load imb.: force 2.3% Step Time Lambda 37500000 750000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02020e+03 1.20924e+04 2.09243e+01 5.79398e+01 -8.93516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43159e+04 -1.51607e+04 -1.23637e+05 3.09089e+04 -9.27278e+04 Temperature Pressure (bar) Constr. rmsd 3.02725e+02 -9.94593e+00 1.96655e-04 DD step 37504999 load imb.: force 2.8% Step Time Lambda 37505000 750100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02318e+03 1.18097e+04 2.78693e+01 5.38072e+01 -8.92920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38353e+04 -1.49419e+04 -1.23155e+05 3.05624e+04 -9.25922e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -1.49215e+01 2.03907e-04 DD step 37509999 load imb.: force 2.2% Step Time Lambda 37510000 750200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87580e+03 1.17199e+04 1.09841e+01 6.99799e+01 -8.91520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41586e+04 -1.48891e+04 -1.23523e+05 3.06229e+04 -9.29001e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 6.75741e+01 2.04076e-04 DD step 37514999 load imb.: force 3.1% Step Time Lambda 37515000 750300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99322e+03 1.18654e+04 9.23099e+00 6.61493e+01 -8.93918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46920e+04 -1.51190e+04 -1.24269e+05 3.06869e+04 -9.35819e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 3.85764e+01 1.92593e-04 DD step 37519999 load imb.: force 1.7% Step Time Lambda 37520000 750400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20087e+03 1.18804e+04 8.69560e+00 5.85979e+01 -8.92067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39994e+04 -1.50802e+04 -1.23138e+05 3.05184e+04 -9.26192e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 5.45332e+01 1.95151e-04 DD step 37524999 load imb.: force 3.3% Step Time Lambda 37525000 750500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05529e+03 1.18850e+04 2.16565e+01 4.91582e+01 -8.89092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.50781e+04 -1.23026e+05 3.11399e+04 -9.18858e+04 Temperature Pressure (bar) Constr. rmsd 3.04987e+02 -4.09708e-01 2.01635e-04 DD step 37529999 load imb.: force 0.8% Step Time Lambda 37530000 750600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99103e+03 1.19589e+04 3.55104e+01 6.22463e+01 -8.92041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42886e+04 -1.50701e+04 -1.23515e+05 3.06577e+04 -9.28575e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 4.39469e+01 2.09561e-04 DD step 37534999 load imb.: force 1.6% Step Time Lambda 37535000 750700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99338e+03 1.20686e+04 2.00764e+01 6.57049e+01 -8.89113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43547e+04 -1.51195e+04 -1.23238e+05 3.03004e+04 -9.29373e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 2.55729e+01 1.92844e-04 Writing checkpoint, step 37537830 at Sun Mar 8 16:04:23 2015 DD step 37539999 load imb.: force 2.2% Step Time Lambda 37540000 750800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00898e+03 1.18350e+04 1.77746e+01 4.59706e+01 -8.93859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35268e+04 -1.49100e+04 -1.22915e+05 3.12387e+04 -9.16762e+04 Temperature Pressure (bar) Constr. rmsd 3.05956e+02 -1.09831e+02 2.03271e-04 DD step 37544999 load imb.: force 5.1% Step Time Lambda 37545000 750900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12449e+03 1.20028e+04 1.63914e+01 7.04883e+01 -8.91880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38422e+04 -1.51261e+04 -1.22942e+05 3.07474e+04 -9.21946e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 -4.72650e+01 1.94810e-04 DD step 37549999 load imb.: force 3.1% Step Time Lambda 37550000 751000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.17494e+04 1.12882e+01 4.13134e+01 -8.92015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42623e+04 -1.50207e+04 -1.23524e+05 3.07877e+04 -9.27367e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 7.06940e+01 1.92617e-04 DD step 37554999 load imb.: force 4.0% Step Time Lambda 37555000 751100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21466e+03 1.18778e+04 1.64439e+01 5.10555e+01 -8.96584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42417e+04 -1.51353e+04 -1.23875e+05 3.07387e+04 -9.31368e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 -6.96649e+00 1.96389e-04 DD step 37559999 load imb.: force 2.5% Step Time Lambda 37560000 751200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13761e+03 1.20536e+04 2.21653e+01 4.46811e+01 -8.90849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39281e+04 -1.51606e+04 -1.22915e+05 3.04736e+04 -9.24419e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 3.63354e+01 1.98691e-04 DD step 37564999 load imb.: force 3.9% Step Time Lambda 37565000 751300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16069e+03 1.20051e+04 2.41633e+01 6.37687e+01 -8.89167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39287e+04 -1.51609e+04 -1.22753e+05 3.05129e+04 -9.22398e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 3.35700e+01 2.00924e-04 DD step 37569999 load imb.: force 1.9% Step Time Lambda 37570000 751400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13524e+03 1.19037e+04 1.77147e+01 4.25965e+01 -8.96782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36863e+04 -1.49969e+04 -1.23262e+05 3.07169e+04 -9.25453e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 -3.17033e+01 1.98908e-04 DD step 37574999 load imb.: force 1.3% Step Time Lambda 37575000 751500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88437e+03 1.18817e+04 3.25380e+01 6.74911e+01 -8.94266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39569e+04 -1.49502e+04 -1.23468e+05 3.04158e+04 -9.30518e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 -2.05456e+01 1.98184e-04 DD step 37579999 load imb.: force 2.1% Step Time Lambda 37580000 751600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07139e+03 1.17579e+04 1.86626e+01 6.41314e+01 -8.91313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37889e+04 -1.50442e+04 -1.23052e+05 3.08456e+04 -9.22066e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 -3.54714e+01 1.94544e-04 DD step 37584999 load imb.: force 1.9% Step Time Lambda 37585000 751700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96112e+03 1.15919e+04 2.00913e+01 4.18551e+01 -8.93696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36307e+04 -1.49558e+04 -1.23341e+05 3.03797e+04 -9.29615e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 -1.29452e+01 1.99116e-04 DD step 37589999 load imb.: force 2.2% Step Time Lambda 37590000 751800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21531e+03 1.19375e+04 1.21019e+01 7.15437e+01 -8.86948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42780e+04 -1.52251e+04 -1.22962e+05 3.04796e+04 -9.24819e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 1.29670e+02 1.98998e-04 DD step 37594999 load imb.: force 2.3% Step Time Lambda 37595000 751900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34212e+03 1.17589e+04 3.01590e+01 7.72846e+01 -8.90334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38998e+04 -1.50531e+04 -1.22778e+05 3.04340e+04 -9.23438e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 -2.87408e+01 1.82707e-04 DD step 37599999 load imb.: force 1.7% Step Time Lambda 37600000 752000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07443e+03 1.15983e+04 2.58459e+01 5.31443e+01 -8.93615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30061e+04 -1.48417e+04 -1.22458e+05 3.04403e+04 -9.20174e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 -1.04846e+02 1.95828e-04 DD step 37604999 load imb.: force 2.5% Step Time Lambda 37605000 752100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05565e+03 1.22849e+04 2.40824e+01 4.35396e+01 -8.86870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50831e+04 -1.51657e+04 -1.23528e+05 3.04707e+04 -9.30570e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 2.57174e+01 1.98857e-04 DD step 37609999 load imb.: force 2.7% Step Time Lambda 37610000 752200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00726e+03 1.19018e+04 3.48953e+01 4.83681e+01 -8.99657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36997e+04 -1.50713e+04 -1.23744e+05 3.05205e+04 -9.32238e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 1.34448e+01 1.95262e-04 DD step 37614999 load imb.: force 2.4% Step Time Lambda 37615000 752300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77378e+03 1.17989e+04 1.05736e+01 6.01300e+01 -8.95548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40155e+04 -1.49757e+04 -1.23903e+05 3.08751e+04 -9.30276e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 1.17991e+01 2.06789e-04 DD step 37619999 load imb.: force 2.7% Step Time Lambda 37620000 752400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89458e+03 1.20621e+04 2.64371e+01 7.27554e+01 -8.96870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35349e+04 -1.50367e+04 -1.23203e+05 3.06318e+04 -9.25708e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -1.06907e+01 1.92191e-04 DD step 37624999 load imb.: force 4.7% Step Time Lambda 37625000 752500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14925e+03 1.19465e+04 1.98833e+01 7.48132e+01 -8.96401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38200e+04 -1.50997e+04 -1.23369e+05 3.05438e+04 -9.28254e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 -6.20930e+01 2.06566e-04 DD step 37629999 load imb.: force 3.4% Step Time Lambda 37630000 752600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97318e+03 1.18039e+04 2.70955e+01 4.78163e+01 -8.90821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42153e+04 -1.51565e+04 -1.23602e+05 3.05864e+04 -9.30153e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -2.48161e+01 1.98300e-04 DD step 37634999 load imb.: force 4.6% Step Time Lambda 37635000 752700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22777e+03 1.17437e+04 2.36278e+01 5.12165e+01 -8.92279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38723e+04 -1.49768e+04 -1.23031e+05 3.09069e+04 -9.21238e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 1.97727e+01 1.98906e-04 DD step 37639999 load imb.: force 4.0% Step Time Lambda 37640000 752800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92017e+03 1.17493e+04 2.15434e+01 6.79342e+01 -8.91957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39568e+04 -1.48482e+04 -1.23242e+05 3.02922e+04 -9.29495e+04 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 8.64721e+01 2.06637e-04 DD step 37644999 load imb.: force 2.8% Step Time Lambda 37645000 752900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08830e+03 1.16929e+04 1.84604e+01 6.64939e+01 -8.93822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32816e+04 -1.49433e+04 -1.22741e+05 3.05346e+04 -9.22063e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 -8.41534e+01 1.89930e-04 DD step 37649999 load imb.: force 1.8% Step Time Lambda 37650000 753000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96163e+03 1.18407e+04 2.73341e+01 7.72550e+01 -8.95840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.49337e+04 -1.23677e+05 3.07583e+04 -9.29184e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -1.60737e+02 2.00147e-04 DD step 37654999 load imb.: force 1.9% Step Time Lambda 37655000 753100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13552e+03 1.17895e+04 1.49521e+01 7.64274e+01 -8.91583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41651e+04 -1.49875e+04 -1.23295e+05 3.07341e+04 -9.25605e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 8.00618e+01 2.03793e-04 DD step 37659999 load imb.: force 2.1% Step Time Lambda 37660000 753200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00949e+03 1.18946e+04 1.80302e+01 4.12166e+01 -9.02000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37526e+04 -1.50202e+04 -1.24010e+05 3.02370e+04 -9.37725e+04 Temperature Pressure (bar) Constr. rmsd 2.96145e+02 2.30685e+01 1.89694e-04 DD step 37664999 load imb.: force 3.5% Step Time Lambda 37665000 753300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16142e+03 1.18460e+04 2.24900e+01 6.58986e+01 -8.92084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39679e+04 -1.49273e+04 -1.23008e+05 3.03090e+04 -9.26988e+04 Temperature Pressure (bar) Constr. rmsd 2.96849e+02 -1.90318e+01 2.02422e-04 DD step 37669999 load imb.: force 2.5% Step Time Lambda 37670000 753400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09603e+03 1.19793e+04 3.16197e+01 6.55733e+01 -8.90847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46026e+04 -1.50924e+04 -1.23607e+05 3.07178e+04 -9.28893e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 5.78137e+01 2.03320e-04 DD step 37674999 load imb.: force 1.5% Step Time Lambda 37675000 753500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33521e+03 1.17572e+04 1.60845e+01 6.09370e+01 -8.97112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36693e+04 -1.49587e+04 -1.23170e+05 3.04275e+04 -9.27423e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 -2.67834e+01 1.96282e-04 DD step 37679999 load imb.: force 1.7% Step Time Lambda 37680000 753600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98467e+03 1.17019e+04 1.69541e+01 7.22331e+01 -8.94995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37165e+04 -1.49265e+04 -1.23367e+05 3.05634e+04 -9.28033e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -6.83569e+01 1.97276e-04 DD step 37684999 load imb.: force 2.4% Step Time Lambda 37685000 753700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12858e+03 1.19538e+04 2.20878e+01 5.70080e+01 -8.94001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38127e+04 -1.51066e+04 -1.23158e+05 3.05665e+04 -9.25914e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 9.35417e+01 1.87081e-04 DD step 37689999 load imb.: force 2.0% Step Time Lambda 37690000 753800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26703e+03 1.20146e+04 9.78198e+00 6.22107e+01 -8.92136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39906e+04 -1.51196e+04 -1.22970e+05 3.04239e+04 -9.25463e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -3.11101e-01 1.94560e-04 DD step 37694999 load imb.: force 2.3% Step Time Lambda 37695000 753900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94941e+03 1.18440e+04 1.72694e+01 5.26039e+01 -8.89981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38197e+04 -1.50023e+04 -1.22957e+05 3.07822e+04 -9.21747e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 -1.09806e+01 2.05369e-04 DD step 37699999 load imb.: force 2.2% Step Time Lambda 37700000 754000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32218e+03 1.19484e+04 1.51474e+01 4.42967e+01 -8.94534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.51152e+04 -1.23578e+05 3.07656e+04 -9.28127e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 5.46184e+01 1.99780e-04 DD step 37704999 load imb.: force 1.3% Step Time Lambda 37705000 754100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11602e+03 1.19631e+04 1.33389e+01 6.14326e+01 -8.98465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40997e+04 -1.50307e+04 -1.23823e+05 3.08567e+04 -9.29663e+04 Temperature Pressure (bar) Constr. rmsd 3.02214e+02 4.92752e+01 2.02055e-04 DD step 37709999 load imb.: force 5.5% Step Time Lambda 37710000 754200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01390e+03 1.18229e+04 1.18511e+01 5.98888e+01 -8.94615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36001e+04 -1.50588e+04 -1.23212e+05 3.05803e+04 -9.26315e+04 Temperature Pressure (bar) Constr. rmsd 2.99507e+02 -6.99894e+01 2.03856e-04 DD step 37714999 load imb.: force 3.0% Step Time Lambda 37715000 754300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18827e+03 1.21017e+04 1.44100e+01 6.62061e+01 -8.88854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42444e+04 -1.52612e+04 -1.23020e+05 3.10013e+04 -9.20191e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 -2.23596e+01 1.90394e-04 DD step 37719999 load imb.: force 3.6% Step Time Lambda 37720000 754400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02609e+03 1.20373e+04 1.74806e+01 3.95066e+01 -8.93429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48159e+04 -1.52096e+04 -1.24248e+05 3.02315e+04 -9.40165e+04 Temperature Pressure (bar) Constr. rmsd 2.96091e+02 9.58671e+00 1.87996e-04 DD step 37724999 load imb.: force 1.8% Step Time Lambda 37725000 754500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14374e+03 1.18982e+04 1.53767e+01 6.31990e+01 -8.93082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40215e+04 -1.51044e+04 -1.23314e+05 3.06339e+04 -9.26796e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 2.60315e+01 2.03324e-04 DD step 37729999 load imb.: force 2.8% Step Time Lambda 37730000 754600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13257e+03 1.18990e+04 3.58881e+01 5.74770e+01 -8.94220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43859e+04 -1.50947e+04 -1.23778e+05 3.04641e+04 -9.33135e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 -3.51066e+01 1.84193e-04 DD step 37734999 load imb.: force 2.9% Step Time Lambda 37735000 754700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94803e+03 1.19890e+04 3.96650e+01 6.55013e+01 -8.93198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39504e+04 -1.49404e+04 -1.23168e+05 3.08871e+04 -9.22812e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 4.72460e+01 1.94102e-04 Writing checkpoint, step 37737270 at Sun Mar 8 16:19:23 2015 DD step 37739999 load imb.: force 4.0% Step Time Lambda 37740000 754800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16393e+03 1.18529e+04 3.05445e+01 6.53581e+01 -8.94040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42645e+04 -1.50207e+04 -1.23576e+05 3.04576e+04 -9.31188e+04 Temperature Pressure (bar) Constr. rmsd 2.98305e+02 3.25724e+01 1.94779e-04 DD step 37744999 load imb.: force 2.4% Step Time Lambda 37745000 754900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98630e+03 1.22395e+04 1.80371e+01 6.04114e+01 -8.90672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37420e+04 -1.51782e+04 -1.22683e+05 3.10701e+04 -9.16131e+04 Temperature Pressure (bar) Constr. rmsd 3.04304e+02 -6.53078e+01 2.03222e-04 DD step 37749999 load imb.: force 2.3% Step Time Lambda 37750000 755000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05613e+03 1.19930e+04 1.67237e+01 4.71444e+01 -8.91548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40040e+04 -1.51171e+04 -1.23163e+05 3.08052e+04 -9.23577e+04 Temperature Pressure (bar) Constr. rmsd 3.01710e+02 -5.36203e+01 2.11991e-04 DD step 37754999 load imb.: force 2.0% Step Time Lambda 37755000 755100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91741e+03 1.20789e+04 2.26192e+01 5.40640e+01 -8.93353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43520e+04 -1.52511e+04 -1.23866e+05 3.05216e+04 -9.33440e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 4.63201e+01 1.89609e-04 DD step 37759999 load imb.: force 3.0% Step Time Lambda 37760000 755200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99647e+03 1.19521e+04 1.63552e+01 7.34992e+01 -8.92944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40027e+04 -1.50724e+04 -1.23331e+05 3.07423e+04 -9.25887e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 -1.65313e+01 1.98149e-04 DD step 37764999 load imb.: force 1.9% Step Time Lambda 37765000 755300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07052e+03 1.19484e+04 1.49139e+01 4.47544e+01 -8.84938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44672e+04 -1.48922e+04 -1.22775e+05 3.05982e+04 -9.21764e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 8.14466e+01 1.98057e-04 DD step 37769999 load imb.: force 2.3% Step Time Lambda 37770000 755400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32913e+03 1.21015e+04 9.39630e+00 5.55134e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43816e+04 -1.51981e+04 -1.23231e+05 3.05093e+04 -9.27213e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -6.06165e+01 1.92584e-04 DD step 37774999 load imb.: force 4.3% Step Time Lambda 37775000 755500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25900e+03 1.19876e+04 3.02454e+01 6.94973e+01 -8.93856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43020e+04 -1.51865e+04 -1.23528e+05 3.02133e+04 -9.33144e+04 Temperature Pressure (bar) Constr. rmsd 2.95912e+02 -2.17226e+01 1.92511e-04 DD step 37779999 load imb.: force 4.0% Step Time Lambda 37780000 755600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08184e+03 1.18997e+04 1.76609e+01 6.29370e+01 -8.92026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41546e+04 -1.50170e+04 -1.23312e+05 3.04756e+04 -9.28364e+04 Temperature Pressure (bar) Constr. rmsd 2.98481e+02 2.74563e+01 1.98809e-04 DD step 37784999 load imb.: force 2.7% Step Time Lambda 37785000 755700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88165e+03 1.20281e+04 1.12967e+01 6.41968e+01 -8.90817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.49337e+04 -1.23182e+05 3.03644e+04 -9.28181e+04 Temperature Pressure (bar) Constr. rmsd 2.97392e+02 -5.60318e+01 1.97647e-04 DD step 37789999 load imb.: force 1.8% Step Time Lambda 37790000 755800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95207e+03 1.17559e+04 1.35593e+01 6.05205e+01 -8.93040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41126e+04 -1.48753e+04 -1.23510e+05 3.03182e+04 -9.31917e+04 Temperature Pressure (bar) Constr. rmsd 2.96939e+02 -2.73261e+01 1.91866e-04 DD step 37794999 load imb.: force 3.0% Step Time Lambda 37795000 755900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04791e+03 1.18863e+04 2.26365e+01 5.46349e+01 -8.89492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43652e+04 -1.50817e+04 -1.23385e+05 3.06147e+04 -9.27698e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 -3.43602e+01 1.98090e-04 DD step 37799999 load imb.: force 2.2% Step Time Lambda 37800000 756000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02703e+03 1.19283e+04 9.58055e+00 7.83691e+01 -8.87678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40789e+04 -1.50187e+04 -1.22822e+05 3.06517e+04 -9.21705e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 -5.47733e+01 2.03922e-04 DD step 37804999 load imb.: force 1.9% Step Time Lambda 37805000 756100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08346e+03 1.18705e+04 1.49612e+01 6.23684e+01 -8.90790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40159e+04 -1.50852e+04 -1.23149e+05 3.01064e+04 -9.30424e+04 Temperature Pressure (bar) Constr. rmsd 2.94865e+02 -3.03340e+00 1.89171e-04 DD step 37809999 load imb.: force 2.9% Step Time Lambda 37810000 756200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95379e+03 1.19328e+04 1.52030e+01 5.96658e+01 -8.94756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36583e+04 -1.50395e+04 -1.23212e+05 3.05716e+04 -9.26403e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -1.75245e+01 1.91336e-04 DD step 37814999 load imb.: force 2.4% Step Time Lambda 37815000 756300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12733e+03 1.18641e+04 2.58363e+01 6.79690e+01 -8.93954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39929e+04 -1.50798e+04 -1.23383e+05 3.03840e+04 -9.29989e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 -5.88248e+01 1.90521e-04 DD step 37819999 load imb.: force 2.0% Step Time Lambda 37820000 756400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16663e+03 1.20896e+04 1.69130e+01 6.46047e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.52161e+04 -1.23855e+05 3.01740e+04 -9.36809e+04 Temperature Pressure (bar) Constr. rmsd 2.95528e+02 5.60189e+01 1.92685e-04 DD step 37824999 load imb.: force 1.3% Step Time Lambda 37825000 756500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97234e+03 1.19963e+04 1.99823e+01 8.21785e+01 -8.95537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41506e+04 -1.49623e+04 -1.23596e+05 3.05608e+04 -9.30351e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 -1.37544e+01 1.91692e-04 DD step 37829999 load imb.: force 2.7% Step Time Lambda 37830000 756600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95787e+03 1.23049e+04 2.25967e+01 5.06770e+01 -8.97598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41542e+04 -1.51633e+04 -1.23741e+05 3.06262e+04 -9.31150e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 -1.10340e+02 1.93338e-04 DD step 37834999 load imb.: force 2.4% Step Time Lambda 37835000 756700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14088e+03 1.18076e+04 1.47962e+01 6.19045e+01 -8.93793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33532e+04 -1.49623e+04 -1.22670e+05 3.03680e+04 -9.23015e+04 Temperature Pressure (bar) Constr. rmsd 2.97428e+02 -1.52068e+01 1.87779e-04 DD step 37839999 load imb.: force 1.9% Step Time Lambda 37840000 756800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06919e+03 1.18999e+04 1.66129e+01 9.13098e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41513e+04 -1.50007e+04 -1.23241e+05 3.08008e+04 -9.24402e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 6.40247e+01 1.98697e-04 DD step 37844999 load imb.: force 2.0% Step Time Lambda 37845000 756900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13201e+03 1.21316e+04 2.33830e+01 7.03318e+01 -8.93189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42986e+04 -1.50636e+04 -1.23324e+05 3.04858e+04 -9.28380e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 4.56019e+01 1.95854e-04 DD step 37849999 load imb.: force 4.7% Step Time Lambda 37850000 757000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11861e+03 1.19321e+04 2.02365e+01 4.08687e+01 -8.93510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42282e+04 -1.51382e+04 -1.23606e+05 3.06622e+04 -9.29434e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 -1.94128e+01 2.02691e-04 DD step 37854999 load imb.: force 2.1% Step Time Lambda 37855000 757100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06931e+03 1.20218e+04 1.40398e+01 5.97528e+01 -8.94556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38815e+04 -1.50485e+04 -1.23221e+05 3.03440e+04 -9.28767e+04 Temperature Pressure (bar) Constr. rmsd 2.97193e+02 5.08759e+01 2.03285e-04 DD step 37859999 load imb.: force 2.1% Step Time Lambda 37860000 757200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00433e+03 1.18508e+04 1.22478e+01 4.59264e+01 -8.86205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39508e+04 -1.50786e+04 -1.22737e+05 3.12642e+04 -9.14724e+04 Temperature Pressure (bar) Constr. rmsd 3.06205e+02 6.73391e+01 1.99810e-04 DD step 37864999 load imb.: force 2.9% Step Time Lambda 37865000 757300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96249e+03 1.20031e+04 1.20593e+01 5.35534e+01 -8.93884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35325e+04 -1.49506e+04 -1.22840e+05 3.08810e+04 -9.19593e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 -3.53298e+01 1.89946e-04 DD step 37869999 load imb.: force 3.0% Step Time Lambda 37870000 757400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01467e+03 1.17597e+04 2.25122e+01 6.70425e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37857e+04 -1.50575e+04 -1.23326e+05 3.00853e+04 -9.32409e+04 Temperature Pressure (bar) Constr. rmsd 2.94658e+02 3.35818e+01 1.90664e-04 DD step 37874999 load imb.: force 2.1% Step Time Lambda 37875000 757500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19899e+03 1.17353e+04 1.08019e+01 7.85357e+01 -8.95026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35403e+04 -1.50099e+04 -1.23029e+05 3.06117e+04 -9.24175e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -7.93896e+01 2.03198e-04 DD step 37879999 load imb.: force 4.2% Step Time Lambda 37880000 757600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12176e+03 1.19045e+04 1.08014e+01 3.90804e+01 -8.93118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34983e+04 -1.49169e+04 -1.22651e+05 3.03906e+04 -9.22602e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 -3.37449e+01 2.06380e-04 DD step 37884999 load imb.: force 1.6% Step Time Lambda 37885000 757700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84494e+03 1.18687e+04 1.61962e+01 7.92478e+01 -8.97116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39786e+04 -1.48944e+04 -1.23776e+05 3.08110e+04 -9.29646e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 5.24950e+00 1.97729e-04 DD step 37889999 load imb.: force 4.6% Step Time Lambda 37890000 757800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07405e+03 1.18965e+04 9.86316e+00 6.33402e+01 -8.90496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40032e+04 -1.49942e+04 -1.23003e+05 3.04916e+04 -9.25117e+04 Temperature Pressure (bar) Constr. rmsd 2.98638e+02 3.99024e+01 1.91535e-04 DD step 37894999 load imb.: force 1.8% Step Time Lambda 37895000 757900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85242e+03 1.19158e+04 1.50817e+01 5.12781e+01 -8.90589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.50222e+04 -1.24044e+05 3.07158e+04 -9.33280e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 -3.49315e+01 2.02571e-04 DD step 37899999 load imb.: force 4.9% Step Time Lambda 37900000 758000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14565e+03 1.18951e+04 2.88943e+01 6.27559e+01 -8.90571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43804e+04 -1.50389e+04 -1.23344e+05 3.09115e+04 -9.24326e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 4.19345e+01 2.03248e-04 DD step 37904999 load imb.: force 2.4% Step Time Lambda 37905000 758100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20610e+03 1.20464e+04 1.83010e+01 6.79240e+01 -9.01597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42197e+04 -1.51724e+04 -1.24213e+05 3.11413e+04 -9.30718e+04 Temperature Pressure (bar) Constr. rmsd 3.05001e+02 6.77064e+01 2.00026e-04 DD step 37909999 load imb.: force 2.4% Step Time Lambda 37910000 758200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12445e+03 1.22327e+04 1.18160e+01 6.20708e+01 -8.91409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45095e+04 -1.50927e+04 -1.23312e+05 3.04537e+04 -9.28582e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 -1.66777e+01 1.90426e-04 DD step 37914999 load imb.: force 5.0% Step Time Lambda 37915000 758300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03958e+03 1.17697e+04 3.35392e+01 4.75296e+01 -8.95152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.49212e+04 -1.23537e+05 3.09242e+04 -9.26131e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 -7.70317e+00 2.10358e-04 DD step 37919999 load imb.: force 4.5% Step Time Lambda 37920000 758400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95030e+03 1.19943e+04 9.49471e+00 6.99954e+01 -8.93625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43074e+04 -1.50888e+04 -1.23735e+05 3.07524e+04 -9.29822e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 3.17498e+00 1.90048e-04 DD step 37924999 load imb.: force 2.8% Step Time Lambda 37925000 758500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97763e+03 1.19887e+04 1.02965e+01 7.97891e+01 -8.91992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35672e+04 -1.50203e+04 -1.22730e+05 3.04208e+04 -9.23095e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 -1.19609e+01 1.94482e-04 DD step 37929999 load imb.: force 3.4% Step Time Lambda 37930000 758600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01303e+03 1.17908e+04 1.49291e+01 6.08061e+01 -8.92606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.49595e+04 -1.23668e+05 3.06030e+04 -9.30651e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 2.80954e+01 2.04620e-04 DD step 37934999 load imb.: force 3.6% Step Time Lambda 37935000 758700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06847e+03 1.20015e+04 2.02936e+01 9.23773e+01 -8.93536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39546e+04 -1.50442e+04 -1.23170e+05 3.08219e+04 -9.23479e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 -5.10643e+01 2.06655e-04 Writing checkpoint, step 37936570 at Sun Mar 8 16:34:23 2015 DD step 37939999 load imb.: force 3.0% Step Time Lambda 37940000 758800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12166e+03 1.19250e+04 1.45223e+01 6.99287e+01 -8.86660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38102e+04 -1.51015e+04 -1.22447e+05 3.04246e+04 -9.20220e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 7.47609e+01 1.97046e-04 DD step 37944999 load imb.: force 2.5% Step Time Lambda 37945000 758900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17445e+03 1.19875e+04 2.36102e+01 4.54837e+01 -8.96012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38892e+04 -1.49125e+04 -1.23172e+05 3.04605e+04 -9.27115e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 8.52263e+00 1.91649e-04 DD step 37949999 load imb.: force 4.1% Step Time Lambda 37950000 759000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03877e+03 1.20093e+04 1.38880e+01 5.06190e+01 -8.94600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41935e+04 -1.50726e+04 -1.23613e+05 3.07285e+04 -9.28850e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 2.84880e+01 2.06691e-04 DD step 37954999 load imb.: force 2.4% Step Time Lambda 37955000 759100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93731e+03 1.21554e+04 1.65206e+01 4.71371e+01 -8.94466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42633e+04 -1.50708e+04 -1.23624e+05 3.02816e+04 -9.33428e+04 Temperature Pressure (bar) Constr. rmsd 2.96581e+02 -1.82672e+01 1.99625e-04 DD step 37959999 load imb.: force 2.4% Step Time Lambda 37960000 759200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99587e+03 1.18598e+04 1.54285e+01 7.34389e+01 -8.95538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41397e+04 -1.50162e+04 -1.23765e+05 3.05492e+04 -9.32160e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 -9.62063e+01 1.88858e-04 DD step 37964999 load imb.: force 2.3% Step Time Lambda 37965000 759300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23973e+03 1.19245e+04 1.60202e+01 6.60312e+01 -8.92847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37384e+04 -1.51222e+04 -1.22899e+05 3.05222e+04 -9.23768e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 -3.60943e+01 1.83601e-04 DD step 37969999 load imb.: force 3.9% Step Time Lambda 37970000 759400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29458e+03 1.20437e+04 5.88473e+00 5.57102e+01 -8.90993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47627e+04 -1.51817e+04 -1.23644e+05 3.06307e+04 -9.30130e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -7.11743e+00 1.88792e-04 DD step 37974999 load imb.: force 3.9% Step Time Lambda 37975000 759500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03414e+03 1.18560e+04 2.19776e+01 6.28781e+01 -8.88129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38527e+04 -1.50703e+04 -1.22761e+05 3.08630e+04 -9.18979e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 -6.30322e+01 1.85100e-04 DD step 37979999 load imb.: force 2.1% Step Time Lambda 37980000 759600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96699e+03 1.19023e+04 1.78111e+01 6.22277e+01 -8.90008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38511e+04 -1.50831e+04 -1.22986e+05 3.07599e+04 -9.22258e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 -4.63568e+01 1.93419e-04 DD step 37984999 load imb.: force 5.2% Step Time Lambda 37985000 759700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11016e+03 1.19397e+04 2.31884e+01 5.63690e+01 -8.97745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39253e+04 -1.50946e+04 -1.23665e+05 3.02019e+04 -9.34631e+04 Temperature Pressure (bar) Constr. rmsd 2.95800e+02 1.20795e+00 1.89122e-04 DD step 37989999 load imb.: force 2.3% Step Time Lambda 37990000 759800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07635e+03 1.20218e+04 1.13894e+01 5.92273e+01 -8.85858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36794e+04 -1.50949e+04 -1.22191e+05 3.06906e+04 -9.15008e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 -5.78693e+00 1.99024e-04 DD step 37994999 load imb.: force 2.6% Step Time Lambda 37995000 759900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04326e+03 1.19691e+04 1.96007e+01 6.95460e+01 -8.93292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33682e+04 -1.49332e+04 -1.22529e+05 3.04581e+04 -9.20710e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -5.90078e+01 1.97761e-04 DD step 37999999 load imb.: force 1.8% Step Time Lambda 38000000 760000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05786e+03 1.21044e+04 1.27413e+01 6.58279e+01 -8.96876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42684e+04 -1.50405e+04 -1.23756e+05 3.07575e+04 -9.29982e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 -1.70207e+01 2.01861e-04 DD step 38004999 load imb.: force 1.1% Step Time Lambda 38005000 760100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87612e+03 1.20045e+04 1.71657e+01 5.01007e+01 -8.90374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40488e+04 -1.50255e+04 -1.23164e+05 3.09363e+04 -9.22275e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -1.04093e+01 1.95094e-04 DD step 38009999 load imb.: force 1.5% Step Time Lambda 38010000 760200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10112e+03 1.21123e+04 2.36741e+01 6.36410e+01 -8.93470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48093e+04 -1.52818e+04 -1.24137e+05 3.07852e+04 -9.33521e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 1.42738e+00 1.98156e-04 DD step 38014999 load imb.: force 3.8% Step Time Lambda 38015000 760300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19423e+03 1.19892e+04 2.65327e+01 5.34183e+01 -8.98451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40381e+04 -1.50354e+04 -1.23655e+05 3.06703e+04 -9.29849e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 7.24097e+01 1.95922e-04 DD step 38019999 load imb.: force 5.0% Step Time Lambda 38020000 760400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02314e+03 1.20742e+04 1.76891e+01 5.98836e+01 -8.93113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.49283e+04 -1.23520e+05 3.06900e+04 -9.28296e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 -1.72736e+01 2.00092e-04 DD step 38024999 load imb.: force 1.6% Step Time Lambda 38025000 760500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02809e+03 1.18692e+04 1.26559e+01 5.30011e+01 -8.92909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40380e+04 -1.50937e+04 -1.23460e+05 3.08333e+04 -9.26262e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 2.44728e+01 2.12074e-04 DD step 38029999 load imb.: force 5.1% Step Time Lambda 38030000 760600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06921e+03 1.18658e+04 1.59091e+01 5.61862e+01 -8.95254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37593e+04 -1.49967e+04 -1.23274e+05 3.05258e+04 -9.27485e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 2.56578e+01 1.95316e-04 DD step 38034999 load imb.: force 3.7% Step Time Lambda 38035000 760700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95970e+03 1.17035e+04 1.85259e+01 6.97466e+01 -8.89199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33587e+04 -1.48798e+04 -1.22407e+05 3.09455e+04 -9.14615e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 -5.07197e+01 1.91947e-04 DD step 38039999 load imb.: force 3.2% Step Time Lambda 38040000 760800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98217e+03 1.19110e+04 1.52319e+01 5.95474e+01 -8.92024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40199e+04 -1.49612e+04 -1.23216e+05 3.07866e+04 -9.24290e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -1.22642e+01 1.86704e-04 DD step 38044999 load imb.: force 1.7% Step Time Lambda 38045000 760900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02885e+03 1.19356e+04 1.95051e+01 4.76088e+01 -8.96857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35737e+04 -1.49882e+04 -1.23216e+05 3.05155e+04 -9.27006e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 2.79256e+01 2.06216e-04 DD step 38049999 load imb.: force 2.4% Step Time Lambda 38050000 761000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93176e+03 1.19460e+04 1.03564e+01 5.65045e+01 -8.93427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36304e+04 -1.49450e+04 -1.22973e+05 3.08043e+04 -9.21691e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 -3.36548e-01 1.82003e-04 DD step 38054999 load imb.: force 2.4% Step Time Lambda 38055000 761100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05123e+03 1.18275e+04 2.04167e+01 3.51471e+01 -8.92104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37962e+04 -1.50406e+04 -1.23113e+05 3.01672e+04 -9.29456e+04 Temperature Pressure (bar) Constr. rmsd 2.95461e+02 -1.64946e+01 1.92573e-04 DD step 38059999 load imb.: force 2.1% Step Time Lambda 38060000 761200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09246e+03 1.18559e+04 8.86486e+00 6.04108e+01 -8.96298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37453e+04 -1.49538e+04 -1.23311e+05 3.06360e+04 -9.26753e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -4.35098e+01 1.97437e-04 DD step 38064999 load imb.: force 2.8% Step Time Lambda 38065000 761300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10332e+03 1.19914e+04 2.57196e+01 4.04491e+01 -8.94152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39302e+04 -1.50603e+04 -1.23245e+05 3.08463e+04 -9.23986e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 -5.47085e+00 1.89714e-04 DD step 38069999 load imb.: force 2.7% Step Time Lambda 38070000 761400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10374e+03 1.19633e+04 5.76764e+00 5.29553e+01 -8.92727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41234e+04 -1.51250e+04 -1.23395e+05 3.08217e+04 -9.25737e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 -4.00413e+01 1.98502e-04 DD step 38074999 load imb.: force 6.4% Step Time Lambda 38075000 761500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94601e+03 1.21617e+04 9.23696e+00 5.70393e+01 -8.90918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40288e+04 -1.51279e+04 -1.23075e+05 3.10097e+04 -9.20649e+04 Temperature Pressure (bar) Constr. rmsd 3.03713e+02 -5.72234e+00 2.11219e-04 DD step 38079999 load imb.: force 3.5% Step Time Lambda 38080000 761600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94848e+03 1.19328e+04 2.73099e+01 7.12120e+01 -8.94440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35118e+04 -1.49810e+04 -1.22957e+05 3.05934e+04 -9.23636e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -8.69328e+01 1.91931e-04 DD step 38084999 load imb.: force 3.3% Step Time Lambda 38085000 761700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99865e+03 1.19123e+04 1.60073e+01 5.91782e+01 -8.95956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36771e+04 -1.49159e+04 -1.23203e+05 3.06022e+04 -9.26003e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 3.74456e-01 1.87789e-04 DD step 38089999 load imb.: force 2.6% Step Time Lambda 38090000 761800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99381e+03 1.18836e+04 2.34795e+01 6.24648e+01 -8.90498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40635e+04 -1.51074e+04 -1.23257e+05 3.05431e+04 -9.27143e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 6.69168e+00 1.99817e-04 DD step 38094999 load imb.: force 5.6% Step Time Lambda 38095000 761900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97686e+03 1.18784e+04 9.26729e+00 4.87985e+01 -8.91360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41258e+04 -1.50441e+04 -1.23393e+05 3.04003e+04 -9.29924e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 -5.04309e+01 1.84778e-04 DD step 38099999 load imb.: force 3.0% Step Time Lambda 38100000 762000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91178e+03 1.18480e+04 1.67530e+01 5.63272e+01 -8.99036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33850e+04 -1.49377e+04 -1.23393e+05 3.06669e+04 -9.27266e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 -6.42112e+01 2.01851e-04 DD step 38104999 load imb.: force 4.2% Step Time Lambda 38105000 762100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04932e+03 1.20406e+04 2.32638e+01 6.41417e+01 -8.94700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43467e+04 -1.51398e+04 -1.23779e+05 3.04618e+04 -9.33174e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 -7.37456e+01 1.94102e-04 DD step 38109999 load imb.: force 4.1% Step Time Lambda 38110000 762200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07168e+03 1.22113e+04 1.50618e+01 6.99264e+01 -8.96417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39781e+04 -1.51472e+04 -1.23399e+05 3.03989e+04 -9.30001e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 -8.82355e+01 1.97864e-04 DD step 38114999 load imb.: force 1.3% Step Time Lambda 38115000 762300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05228e+03 1.18266e+04 1.37024e+01 4.94355e+01 -8.94476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33910e+04 -1.49908e+04 -1.22887e+05 3.05335e+04 -9.23539e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -1.74141e+01 1.99071e-04 DD step 38119999 load imb.: force 4.0% Step Time Lambda 38120000 762400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20296e+03 1.18878e+04 9.77124e+00 4.85438e+01 -8.96409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42938e+04 -1.50903e+04 -1.23876e+05 3.07058e+04 -9.31701e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 5.75355e+01 1.97579e-04 DD step 38124999 load imb.: force 3.3% Step Time Lambda 38125000 762500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06921e+03 1.20326e+04 2.21784e+01 4.66061e+01 -8.91048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41472e+04 -1.51862e+04 -1.23268e+05 3.03285e+04 -9.29391e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 4.56367e+01 1.88672e-04 DD step 38129999 load imb.: force 1.8% Step Time Lambda 38130000 762600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94075e+03 1.21081e+04 8.15484e+00 6.96274e+01 -8.93198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45449e+04 -1.52262e+04 -1.23964e+05 2.98020e+04 -9.41623e+04 Temperature Pressure (bar) Constr. rmsd 2.91884e+02 -1.23781e+01 1.86651e-04 DD step 38134999 load imb.: force 3.5% Step Time Lambda 38135000 762700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00799e+03 1.17786e+04 2.59492e+01 6.37872e+01 -8.95308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39093e+04 -1.50630e+04 -1.23627e+05 3.03839e+04 -9.32429e+04 Temperature Pressure (bar) Constr. rmsd 2.97583e+02 -5.69869e+00 1.97298e-04 Writing checkpoint, step 38136280 at Sun Mar 8 16:49:23 2015 DD step 38139999 load imb.: force 1.9% Step Time Lambda 38140000 762800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95079e+03 1.18768e+04 2.20490e+01 7.65494e+01 -8.92663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39313e+04 -1.48494e+04 -1.23121e+05 3.11523e+04 -9.19686e+04 Temperature Pressure (bar) Constr. rmsd 3.05109e+02 -4.27004e+01 1.98498e-04 DD step 38144999 load imb.: force 3.2% Step Time Lambda 38145000 762900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96088e+03 1.18350e+04 1.00984e+01 6.27639e+01 -8.92659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35417e+04 -1.50448e+04 -1.22984e+05 3.04913e+04 -9.24924e+04 Temperature Pressure (bar) Constr. rmsd 2.98635e+02 -5.27052e+01 2.00156e-04 DD step 38149999 load imb.: force 3.7% Step Time Lambda 38150000 763000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18795e+03 1.21500e+04 1.29491e+01 4.48603e+01 -8.97589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38027e+04 -1.51423e+04 -1.23308e+05 3.09954e+04 -9.23127e+04 Temperature Pressure (bar) Constr. rmsd 3.03572e+02 -3.98989e+01 2.01419e-04 DD step 38154999 load imb.: force 2.3% Step Time Lambda 38155000 763100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12917e+03 1.19815e+04 1.54593e+01 6.13271e+01 -8.94427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39595e+04 -1.50847e+04 -1.23299e+05 3.07900e+04 -9.25094e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 -6.16992e+01 1.95308e-04 DD step 38159999 load imb.: force 4.5% Step Time Lambda 38160000 763200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15341e+03 1.18938e+04 1.72936e+01 8.33455e+01 -8.90266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48280e+04 -1.50746e+04 -1.23781e+05 3.07478e+04 -9.30335e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 7.51172e+01 1.98362e-04 DD step 38164999 load imb.: force 2.1% Step Time Lambda 38165000 763300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06826e+03 1.18470e+04 6.30637e+00 7.76159e+01 -8.88146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43278e+04 -1.50828e+04 -1.23226e+05 3.08653e+04 -9.23607e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 -8.16148e+00 2.00290e-04 DD step 38169999 load imb.: force 3.5% Step Time Lambda 38170000 763400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15979e+03 1.19131e+04 1.55897e+01 5.49523e+01 -8.94260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40107e+04 -1.50756e+04 -1.23369e+05 3.07571e+04 -9.26118e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 -2.32630e+01 1.99238e-04 DD step 38174999 load imb.: force 2.2% Step Time Lambda 38175000 763500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91605e+03 1.21441e+04 2.04952e+01 5.11141e+01 -8.95535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43146e+04 -1.49060e+04 -1.23642e+05 3.04121e+04 -9.32302e+04 Temperature Pressure (bar) Constr. rmsd 2.97859e+02 4.38028e+00 1.91723e-04 DD step 38179999 load imb.: force 3.5% Step Time Lambda 38180000 763600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21600e+03 1.16437e+04 2.12666e+01 6.93090e+01 -8.93818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32664e+04 -1.50387e+04 -1.22736e+05 3.08409e+04 -9.18955e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 -1.94561e+01 1.96143e-04 DD step 38184999 load imb.: force 2.2% Step Time Lambda 38185000 763700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28083e+03 1.18502e+04 1.21156e+01 4.56738e+01 -8.88283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41194e+04 -1.51308e+04 -1.22890e+05 3.08753e+04 -9.20144e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 6.52315e+01 2.04392e-04 DD step 38189999 load imb.: force 3.7% Step Time Lambda 38190000 763800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13350e+03 1.17890e+04 7.29689e+00 6.79203e+01 -8.97867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31123e+04 -1.49278e+04 -1.22829e+05 3.04543e+04 -9.23748e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 1.00335e+01 1.87948e-04 DD step 38194999 load imb.: force 3.9% Step Time Lambda 38195000 763900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88745e+03 1.19745e+04 1.66114e+01 8.00751e+01 -8.90006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34991e+04 -1.49603e+04 -1.22501e+05 3.06764e+04 -9.18250e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -4.41874e+01 1.88230e-04 DD step 38199999 load imb.: force 2.6% Step Time Lambda 38200000 764000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05208e+03 1.19362e+04 1.22671e+01 5.49299e+01 -8.95955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35464e+04 -1.49530e+04 -1.23040e+05 3.05725e+04 -9.24670e+04 Temperature Pressure (bar) Constr. rmsd 2.99430e+02 -2.84305e+01 2.00412e-04 DD step 38204999 load imb.: force 2.7% Step Time Lambda 38205000 764100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06347e+03 1.19551e+04 2.07451e+01 5.16650e+01 -8.96161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41248e+04 -1.50842e+04 -1.23734e+05 3.07907e+04 -9.29434e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 1.12141e+01 1.85504e-04 DD step 38209999 load imb.: force 2.8% Step Time Lambda 38210000 764200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07766e+03 1.19781e+04 2.83221e+01 6.76386e+01 -8.90622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.51573e+04 -1.23134e+05 3.06442e+04 -9.24895e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 -1.97062e+01 1.87214e-04 DD step 38214999 load imb.: force 1.7% Step Time Lambda 38215000 764300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12441e+03 1.20118e+04 1.53757e+01 7.88587e+01 -8.94640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39473e+04 -1.51497e+04 -1.23331e+05 3.06880e+04 -9.26425e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 -7.35158e+01 1.92053e-04 DD step 38219999 load imb.: force 4.4% Step Time Lambda 38220000 764400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08822e+03 1.20253e+04 9.82609e+00 5.23336e+01 -8.89227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38943e+04 -1.50110e+04 -1.22652e+05 3.04156e+04 -9.22367e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 -3.59441e+01 1.95511e-04 DD step 38224999 load imb.: force 1.4% Step Time Lambda 38225000 764500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10968e+03 1.20244e+04 2.09374e+01 4.71816e+01 -8.90797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40538e+04 -1.50093e+04 -1.22941e+05 3.08827e+04 -9.20579e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 7.49656e+00 1.95256e-04 DD step 38229999 load imb.: force 0.8% Step Time Lambda 38230000 764600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90225e+03 1.17895e+04 2.45466e+01 7.56436e+01 -8.93467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35773e+04 -1.49493e+04 -1.23081e+05 3.03965e+04 -9.26849e+04 Temperature Pressure (bar) Constr. rmsd 2.97707e+02 8.52742e+01 2.01717e-04 DD step 38234999 load imb.: force 2.8% Step Time Lambda 38235000 764700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19927e+03 1.19863e+04 1.40247e+01 5.20648e+01 -8.93656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42647e+04 -1.51238e+04 -1.23502e+05 3.05234e+04 -9.29789e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 2.15337e+01 1.92938e-04 DD step 38239999 load imb.: force 1.8% Step Time Lambda 38240000 764800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19305e+03 1.19076e+04 1.95970e+01 5.04878e+01 -8.95760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42987e+04 -1.51103e+04 -1.23814e+05 3.09580e+04 -9.28561e+04 Temperature Pressure (bar) Constr. rmsd 3.03206e+02 6.54522e+01 2.03971e-04 DD step 38244999 load imb.: force 2.9% Step Time Lambda 38245000 764900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09708e+03 1.18871e+04 1.57400e+01 6.69594e+01 -8.95779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41456e+04 -1.51312e+04 -1.23788e+05 3.07602e+04 -9.30276e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 -3.05566e+01 1.97421e-04 DD step 38249999 load imb.: force 2.8% Step Time Lambda 38250000 765000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22294e+03 1.20209e+04 6.02347e+00 5.58523e+01 -8.95119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39727e+04 -1.51410e+04 -1.23320e+05 3.04288e+04 -9.28910e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 1.87058e+01 1.88759e-04 DD step 38254999 load imb.: force 2.3% Step Time Lambda 38255000 765100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12346e+03 1.19603e+04 9.28077e+00 5.63695e+01 -8.96333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42209e+04 -1.49571e+04 -1.23662e+05 3.07271e+04 -9.29347e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 9.98702e+01 2.04427e-04 DD step 38259999 load imb.: force 5.4% Step Time Lambda 38260000 765200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99461e+03 1.19630e+04 1.95157e+01 4.88631e+01 -8.88192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38737e+04 -1.50313e+04 -1.22698e+05 3.05808e+04 -9.21175e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 7.84591e+01 2.06179e-04 DD step 38264999 load imb.: force 2.8% Step Time Lambda 38265000 765300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94201e+03 1.19000e+04 1.89780e+01 4.23439e+01 -8.93554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37970e+04 -1.49169e+04 -1.23166e+05 3.07961e+04 -9.23698e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 -3.96226e+01 2.09937e-04 DD step 38269999 load imb.: force 3.4% Step Time Lambda 38270000 765400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93655e+03 1.17622e+04 1.72481e+01 5.32132e+01 -8.92252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40616e+04 -1.50318e+04 -1.23549e+05 3.03845e+04 -9.31648e+04 Temperature Pressure (bar) Constr. rmsd 2.97590e+02 -1.64867e+01 2.11917e-04 DD step 38274999 load imb.: force 4.5% Step Time Lambda 38275000 765500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18028e+03 1.16477e+04 1.23697e+01 6.80760e+01 -8.92438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41384e+04 -1.49968e+04 -1.23471e+05 3.08621e+04 -9.26085e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 4.25279e+01 2.00305e-04 DD step 38279999 load imb.: force 4.0% Step Time Lambda 38280000 765600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82294e+03 1.19387e+04 1.96225e+01 5.96139e+01 -8.88765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37812e+04 -1.48771e+04 -1.22694e+05 3.13372e+04 -9.13567e+04 Temperature Pressure (bar) Constr. rmsd 3.06920e+02 -2.62433e+01 1.94050e-04 DD step 38284999 load imb.: force 2.3% Step Time Lambda 38285000 765700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06105e+03 1.19926e+04 2.93365e+01 6.71604e+01 -8.88499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42277e+04 -1.50626e+04 -1.22990e+05 3.07780e+04 -9.22122e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 -2.92623e+01 2.09083e-04 DD step 38289999 load imb.: force 2.5% Step Time Lambda 38290000 765800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79226e+03 1.18772e+04 1.09286e+01 6.23463e+01 -8.87720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39910e+04 -1.49426e+04 -1.22963e+05 3.06096e+04 -9.23532e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -3.27961e+00 1.95006e-04 DD step 38294999 load imb.: force 2.7% Step Time Lambda 38295000 765900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02306e+03 1.17150e+04 2.41872e+01 6.82700e+01 -9.00336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35702e+04 -1.49906e+04 -1.23764e+05 3.08778e+04 -9.28861e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 6.19291e+00 2.02784e-04 DD step 38299999 load imb.: force 3.8% Step Time Lambda 38300000 766000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08509e+03 1.18221e+04 2.20959e+01 6.39133e+01 -8.89827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32331e+04 -1.50511e+04 -1.22274e+05 3.08254e+04 -9.14483e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 -3.61614e+01 1.96801e-04 DD step 38304999 load imb.: force 2.0% Step Time Lambda 38305000 766100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17074e+03 1.18471e+04 3.29354e+01 6.47680e+01 -8.87117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36124e+04 -1.50284e+04 -1.22237e+05 3.08454e+04 -9.13915e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 1.10183e+02 1.95773e-04 DD step 38309999 load imb.: force 1.9% Step Time Lambda 38310000 766200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91854e+03 1.19468e+04 2.33144e+01 6.71357e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45032e+04 -1.50772e+04 -1.23894e+05 3.05387e+04 -9.33549e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 -1.43536e+01 1.89710e-04 DD step 38314999 load imb.: force 1.8% Step Time Lambda 38315000 766300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99052e+03 1.20020e+04 1.44387e+01 4.76754e+01 -8.89498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41812e+04 -1.50980e+04 -1.23174e+05 3.09225e+04 -9.22518e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 -2.12634e+01 2.04468e-04 DD step 38319999 load imb.: force 2.5% Step Time Lambda 38320000 766400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88758e+03 1.17471e+04 1.16508e+01 4.50899e+01 -8.91732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39057e+04 -1.49139e+04 -1.23301e+05 3.06539e+04 -9.26475e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 3.88544e+01 1.88111e-04 DD step 38324999 load imb.: force 3.9% Step Time Lambda 38325000 766500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90031e+03 1.18895e+04 2.26682e+01 6.43753e+01 -8.91474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46311e+04 -1.50139e+04 -1.23916e+05 3.04155e+04 -9.35001e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 -3.57731e+01 1.87596e-04 DD step 38329999 load imb.: force 5.0% Step Time Lambda 38330000 766600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01989e+03 1.18495e+04 1.69766e+01 6.63684e+01 -8.90098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43707e+04 -1.50587e+04 -1.23486e+05 3.06640e+04 -9.28225e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 2.04189e+01 1.91380e-04 DD step 38334999 load imb.: force 2.5% Step Time Lambda 38335000 766700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99575e+03 1.20879e+04 2.26313e+01 7.23239e+01 -8.93756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39334e+04 -1.51084e+04 -1.23239e+05 3.09142e+04 -9.23246e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 -1.25698e+01 2.02331e-04 Writing checkpoint, step 38335880 at Sun Mar 8 17:04:23 2015 DD step 38339999 load imb.: force 4.0% Step Time Lambda 38340000 766800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10103e+03 1.19872e+04 1.19899e+01 4.11059e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32721e+04 -1.49830e+04 -1.22521e+05 3.05569e+04 -9.19638e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 1.20616e+01 1.93676e-04 DD step 38344999 load imb.: force 2.2% Step Time Lambda 38345000 766900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03684e+03 1.17725e+04 1.84711e+01 9.01711e+01 -8.93793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40510e+04 -1.49019e+04 -1.23414e+05 3.09286e+04 -9.24856e+04 Temperature Pressure (bar) Constr. rmsd 3.02918e+02 5.90610e+01 1.97741e-04 DD step 38349999 load imb.: force 1.4% Step Time Lambda 38350000 767000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00196e+03 1.18660e+04 2.95538e+01 5.45061e+01 -8.94259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41728e+04 -1.49910e+04 -1.23638e+05 3.06056e+04 -9.30321e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 -1.41357e+01 2.02339e-04 DD step 38354999 load imb.: force 2.8% Step Time Lambda 38355000 767100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00728e+03 1.19879e+04 1.62833e+01 6.81932e+01 -8.88351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42512e+04 -1.51076e+04 -1.23114e+05 3.09397e+04 -9.21747e+04 Temperature Pressure (bar) Constr. rmsd 3.03027e+02 9.60675e+01 1.93033e-04 DD step 38359999 load imb.: force 1.9% Step Time Lambda 38360000 767200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98489e+03 1.20061e+04 1.18791e+01 7.30503e+01 -8.88579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43314e+04 -1.48839e+04 -1.22997e+05 3.03048e+04 -9.26925e+04 Temperature Pressure (bar) Constr. rmsd 2.96809e+02 3.54059e+01 2.00208e-04 DD step 38364999 load imb.: force 2.2% Step Time Lambda 38365000 767300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07079e+03 1.18972e+04 1.08563e+01 6.83162e+01 -8.96004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37764e+04 -1.49953e+04 -1.23325e+05 3.05619e+04 -9.27630e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 9.54532e+00 2.02056e-04 DD step 38369999 load imb.: force 2.6% Step Time Lambda 38370000 767400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09829e+03 1.19707e+04 2.13235e+01 5.38445e+01 -8.87712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42156e+04 -1.50067e+04 -1.22849e+05 3.02287e+04 -9.26206e+04 Temperature Pressure (bar) Constr. rmsd 2.96063e+02 7.73526e+01 1.99266e-04 DD step 38374999 load imb.: force 1.1% Step Time Lambda 38375000 767500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98814e+03 1.20069e+04 2.85418e+01 6.63180e+01 -8.89881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37643e+04 -1.50759e+04 -1.22738e+05 3.03671e+04 -9.23712e+04 Temperature Pressure (bar) Constr. rmsd 2.97419e+02 2.77207e+01 1.95235e-04 DD step 38379999 load imb.: force 4.2% Step Time Lambda 38380000 767600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97903e+03 1.20767e+04 9.87105e+00 7.59797e+01 -8.94161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43138e+04 -1.50497e+04 -1.23638e+05 3.00239e+04 -9.36142e+04 Temperature Pressure (bar) Constr. rmsd 2.94058e+02 -3.31278e+01 1.84223e-04 DD step 38384999 load imb.: force 3.0% Step Time Lambda 38385000 767700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16211e+03 1.18351e+04 1.45800e+01 5.70831e+01 -8.95109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40106e+04 -1.51609e+04 -1.23614e+05 3.08923e+04 -9.27213e+04 Temperature Pressure (bar) Constr. rmsd 3.02563e+02 7.64090e+01 2.00160e-04 DD step 38389999 load imb.: force 5.8% Step Time Lambda 38390000 767800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05564e+03 1.18927e+04 1.60281e+01 5.61858e+01 -8.94688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40802e+04 -1.50100e+04 -1.23538e+05 3.08719e+04 -9.26665e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 4.77108e+01 2.03678e-04 DD step 38394999 load imb.: force 3.3% Step Time Lambda 38395000 767900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94679e+03 1.20271e+04 1.03226e+01 5.42549e+01 -8.92530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43807e+04 -1.51051e+04 -1.23700e+05 3.02847e+04 -9.34157e+04 Temperature Pressure (bar) Constr. rmsd 2.96612e+02 9.81086e+00 1.91146e-04 DD step 38399999 load imb.: force 2.6% Step Time Lambda 38400000 768000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01914e+03 1.19271e+04 1.68561e+01 5.23092e+01 -8.94581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34436e+04 -1.49994e+04 -1.22886e+05 3.09096e+04 -9.19760e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 -2.62920e+01 1.95858e-04 DD step 38404999 load imb.: force 2.8% Step Time Lambda 38405000 768100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15238e+03 1.20092e+04 1.08847e+01 5.37082e+01 -8.89782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38802e+04 -1.51205e+04 -1.22753e+05 3.09472e+04 -9.18055e+04 Temperature Pressure (bar) Constr. rmsd 3.03101e+02 -3.96017e+01 1.99840e-04 DD step 38409999 load imb.: force 5.4% Step Time Lambda 38410000 768200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98673e+03 1.19089e+04 3.06143e+01 5.20019e+01 -8.88690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43869e+04 -1.50588e+04 -1.23336e+05 3.11485e+04 -9.21880e+04 Temperature Pressure (bar) Constr. rmsd 3.05072e+02 -5.02692e+01 2.01088e-04 DD step 38414999 load imb.: force 5.3% Step Time Lambda 38415000 768300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12371e+03 1.21495e+04 1.55462e+01 7.33368e+01 -8.93962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40677e+04 -1.50373e+04 -1.23139e+05 3.04541e+04 -9.26850e+04 Temperature Pressure (bar) Constr. rmsd 2.98270e+02 -6.39409e+01 1.90610e-04 DD step 38419999 load imb.: force 2.5% Step Time Lambda 38420000 768400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92419e+03 1.19231e+04 3.22038e+01 6.28417e+01 -8.93801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35284e+04 -1.49298e+04 -1.22896e+05 3.07614e+04 -9.21347e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 2.84436e+01 1.89418e-04 DD step 38424999 load imb.: force 3.6% Step Time Lambda 38425000 768500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99923e+03 1.18938e+04 1.89328e+01 4.32502e+01 -8.91838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41248e+04 -1.50119e+04 -1.23365e+05 3.05425e+04 -9.28228e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 1.11578e+02 1.97055e-04 DD step 38429999 load imb.: force 1.8% Step Time Lambda 38430000 768600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91892e+03 1.20718e+04 1.42911e+01 4.28732e+01 -8.91322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36169e+04 -1.51165e+04 -1.22818e+05 3.02607e+04 -9.25569e+04 Temperature Pressure (bar) Constr. rmsd 2.96377e+02 -1.04412e+01 2.07437e-04 DD step 38434999 load imb.: force 2.5% Step Time Lambda 38435000 768700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93702e+03 1.20084e+04 1.52751e+01 3.59889e+01 -8.91157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40963e+04 -1.49479e+04 -1.23163e+05 3.05996e+04 -9.25636e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 1.14093e+01 2.00651e-04 DD step 38439999 load imb.: force 4.0% Step Time Lambda 38440000 768800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95468e+03 1.19798e+04 2.00870e+01 6.31178e+01 -8.93324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41253e+04 -1.50241e+04 -1.23464e+05 3.05555e+04 -9.29087e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 6.58931e+01 2.01836e-04 DD step 38444999 load imb.: force 4.0% Step Time Lambda 38445000 768900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16761e+03 1.16294e+04 1.98072e+01 5.98867e+01 -8.97689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37042e+04 -1.50448e+04 -1.23641e+05 3.12104e+04 -9.24308e+04 Temperature Pressure (bar) Constr. rmsd 3.05678e+02 2.31031e+01 2.07349e-04 DD step 38449999 load imb.: force 3.3% Step Time Lambda 38450000 769000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01495e+03 1.17737e+04 2.06300e+01 5.29828e+01 -8.93814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41795e+04 -1.50290e+04 -1.23728e+05 3.04625e+04 -9.32652e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 -4.91148e+01 1.97746e-04 DD step 38454999 load imb.: force 5.3% Step Time Lambda 38455000 769100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86828e+03 1.17432e+04 1.56810e+01 5.98492e+01 -9.00892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34334e+04 -1.49135e+04 -1.23749e+05 3.01262e+04 -9.36229e+04 Temperature Pressure (bar) Constr. rmsd 2.95060e+02 -3.76576e+01 1.89539e-04 DD step 38459999 load imb.: force 3.9% Step Time Lambda 38460000 769200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12541e+03 1.17950e+04 1.52214e+01 4.57584e+01 -8.93805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35416e+04 -1.49856e+04 -1.22926e+05 3.03705e+04 -9.25558e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 1.19973e+01 1.91752e-04 DD step 38464999 load imb.: force 4.2% Step Time Lambda 38465000 769300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93356e+03 1.20554e+04 5.96713e+00 6.33890e+01 -8.90334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43114e+04 -1.51332e+04 -1.23420e+05 3.08485e+04 -9.25711e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 9.23969e+01 1.96308e-04 DD step 38469999 load imb.: force 2.2% Step Time Lambda 38470000 769400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91255e+03 1.19889e+04 1.20435e+01 6.22819e+01 -8.92214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43200e+04 -1.50316e+04 -1.23597e+05 3.06318e+04 -9.29655e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 -5.58133e+01 1.97943e-04 DD step 38474999 load imb.: force 2.7% Step Time Lambda 38475000 769500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02661e+03 1.19231e+04 2.43564e+01 7.12775e+01 -8.98500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32535e+04 -1.48925e+04 -1.22951e+05 3.03599e+04 -9.25908e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 1.61935e+01 1.88758e-04 DD step 38479999 load imb.: force 5.1% Step Time Lambda 38480000 769600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01071e+03 1.18892e+04 2.39056e+01 4.87396e+01 -8.90088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44815e+04 -1.50706e+04 -1.23588e+05 3.05871e+04 -9.30013e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 -2.66722e+01 2.01201e-04 DD step 38484999 load imb.: force 2.3% Step Time Lambda 38485000 769700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16528e+03 1.19757e+04 1.26408e+01 5.73367e+01 -8.95232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40070e+04 -1.52399e+04 -1.23559e+05 3.02712e+04 -9.32880e+04 Temperature Pressure (bar) Constr. rmsd 2.96479e+02 3.37295e+01 1.91036e-04 DD step 38489999 load imb.: force 3.9% Step Time Lambda 38490000 769800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94388e+03 1.19029e+04 2.58948e+01 4.52821e+01 -8.89573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41535e+04 -1.50127e+04 -1.23206e+05 3.09773e+04 -9.22282e+04 Temperature Pressure (bar) Constr. rmsd 3.03395e+02 -8.04006e+00 2.03727e-04 DD step 38494999 load imb.: force 4.1% Step Time Lambda 38495000 769900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08843e+03 1.18128e+04 2.09697e+01 5.43582e+01 -8.95463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37812e+04 -1.51444e+04 -1.23495e+05 3.03594e+04 -9.31360e+04 Temperature Pressure (bar) Constr. rmsd 2.97343e+02 8.55218e+00 1.83288e-04 DD step 38499999 load imb.: force 4.2% Step Time Lambda 38500000 770000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91535e+03 1.20055e+04 9.83870e+00 5.06272e+01 -8.90303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44335e+04 -1.50961e+04 -1.23579e+05 3.01809e+04 -9.33976e+04 Temperature Pressure (bar) Constr. rmsd 2.95595e+02 -1.58340e+01 1.96711e-04 DD step 38504999 load imb.: force 2.4% Step Time Lambda 38505000 770100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02199e+03 1.18001e+04 1.09215e+01 4.75395e+01 -8.94365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39097e+04 -1.50218e+04 -1.23488e+05 3.03991e+04 -9.30885e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 -1.99663e+01 1.94512e-04 DD step 38509999 load imb.: force 2.4% Step Time Lambda 38510000 770200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27774e+03 1.20354e+04 1.83717e+01 6.69317e+01 -8.89108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42016e+04 -1.51224e+04 -1.22836e+05 3.10001e+04 -9.18363e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 8.29576e+01 1.90637e-04 DD step 38514999 load imb.: force 4.0% Step Time Lambda 38515000 770300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10695e+03 1.19361e+04 2.33148e+01 5.50752e+01 -8.95289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38073e+04 -1.50284e+04 -1.23243e+05 3.04779e+04 -9.27652e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 6.89297e+01 1.90412e-04 DD step 38519999 load imb.: force 2.1% Step Time Lambda 38520000 770400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05400e+03 1.18226e+04 1.37826e+01 5.45006e+01 -8.88329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41170e+04 -1.48994e+04 -1.22904e+05 3.06263e+04 -9.22782e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 2.60548e+01 1.98034e-04 DD step 38524999 load imb.: force 2.4% Step Time Lambda 38525000 770500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15323e+03 1.18001e+04 4.20904e+01 7.06941e+01 -8.93980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40079e+04 -1.51063e+04 -1.23446e+05 3.06064e+04 -9.28397e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 9.84689e+01 1.87221e-04 DD step 38529999 load imb.: force 2.5% Step Time Lambda 38530000 770600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98813e+03 1.20822e+04 1.80034e+01 4.86056e+01 -8.84238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41290e+04 -1.50442e+04 -1.22460e+05 3.09808e+04 -9.14792e+04 Temperature Pressure (bar) Constr. rmsd 3.03429e+02 4.03226e+00 2.00304e-04 DD step 38534999 load imb.: force 3.7% Step Time Lambda 38535000 770700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88856e+03 1.17186e+04 1.41047e+01 6.64662e+01 -8.92220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34399e+04 -1.49716e+04 -1.22946e+05 3.05950e+04 -9.23507e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 2.08919e+01 1.97062e-04 Writing checkpoint, step 38535405 at Sun Mar 8 17:19:23 2015 DD step 38539999 load imb.: force 3.5% Step Time Lambda 38540000 770800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78712e+03 1.16947e+04 1.17816e+01 5.45392e+01 -8.92769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39993e+04 -1.49466e+04 -1.23675e+05 3.09498e+04 -9.27248e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 1.58765e+01 1.92404e-04 DD step 38544999 load imb.: force 2.2% Step Time Lambda 38545000 770900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09214e+03 1.19047e+04 9.96497e+00 4.80228e+01 -8.95049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40193e+04 -1.49992e+04 -1.23468e+05 3.06893e+04 -9.27791e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 4.48648e+01 1.97175e-04 DD step 38549999 load imb.: force 2.7% Step Time Lambda 38550000 771000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08487e+03 1.20911e+04 1.87052e+01 6.80110e+01 -8.92718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41512e+04 -1.51765e+04 -1.23337e+05 3.06113e+04 -9.27255e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -3.60247e+01 1.91133e-04 DD step 38554999 load imb.: force 3.5% Step Time Lambda 38555000 771100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93040e+03 1.16204e+04 1.16477e+01 4.91831e+01 -8.92783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32449e+04 -1.48530e+04 -1.22765e+05 3.05999e+04 -9.21647e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -2.88169e+01 1.92860e-04 DD step 38559999 load imb.: force 3.2% Step Time Lambda 38560000 771200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81936e+03 1.19325e+04 1.02110e+01 6.37183e+01 -8.89309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44721e+04 -1.49987e+04 -1.23576e+05 3.07937e+04 -9.27821e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 5.26184e+01 1.98711e-04 DD step 38564999 load imb.: force 3.6% Step Time Lambda 38565000 771300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18867e+03 1.19823e+04 1.27426e+01 4.62484e+01 -8.90154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40827e+04 -1.51941e+04 -1.23062e+05 3.11179e+04 -9.19443e+04 Temperature Pressure (bar) Constr. rmsd 3.04772e+02 9.45041e+01 2.03267e-04 DD step 38569999 load imb.: force 3.7% Step Time Lambda 38570000 771400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19258e+03 1.20636e+04 1.80925e+01 5.84281e+01 -8.97097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41098e+04 -1.51523e+04 -1.23639e+05 3.05314e+04 -9.31078e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 7.29615e+01 1.91087e-04 DD step 38574999 load imb.: force 2.0% Step Time Lambda 38575000 771500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02584e+03 1.19117e+04 1.17605e+01 7.62100e+01 -8.93270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44312e+04 -1.50005e+04 -1.23733e+05 3.07126e+04 -9.30207e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 1.63420e+01 1.98374e-04 DD step 38579999 load imb.: force 2.4% Step Time Lambda 38580000 771600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00612e+03 1.20642e+04 1.51431e+01 5.45885e+01 -8.88461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41813e+04 -1.49506e+04 -1.22838e+05 3.06619e+04 -9.21760e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 1.62414e+00 2.07039e-04 DD step 38584999 load imb.: force 3.7% Step Time Lambda 38585000 771700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02408e+03 1.18101e+04 1.68792e+01 5.94907e+01 -8.89856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.50751e+04 -1.23200e+05 3.05337e+04 -9.26668e+04 Temperature Pressure (bar) Constr. rmsd 2.99050e+02 -5.83620e+01 2.05984e-04 DD step 38589999 load imb.: force 1.3% Step Time Lambda 38590000 771800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89775e+03 1.17856e+04 1.20374e+01 5.27423e+01 -8.87590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41948e+04 -1.49588e+04 -1.23164e+05 3.11568e+04 -9.20076e+04 Temperature Pressure (bar) Constr. rmsd 3.05153e+02 1.08938e+02 2.07310e-04 DD step 38594999 load imb.: force 3.6% Step Time Lambda 38595000 771900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85004e+03 1.19283e+04 1.65878e+01 6.66232e+01 -8.92452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39631e+04 -1.50444e+04 -1.23391e+05 3.07440e+04 -9.26472e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 -4.04221e+01 1.93613e-04 DD step 38599999 load imb.: force 4.7% Step Time Lambda 38600000 772000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09204e+03 1.20627e+04 1.24624e+01 5.53473e+01 -8.90876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45410e+04 -1.52387e+04 -1.23645e+05 3.05785e+04 -9.30663e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -3.05170e+01 1.97562e-04 DD step 38604999 load imb.: force 2.0% Step Time Lambda 38605000 772100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93235e+03 1.17848e+04 1.81349e+01 7.40297e+01 -8.94395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37865e+04 -1.49444e+04 -1.23361e+05 3.05610e+04 -9.28000e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 -4.82433e+01 1.87848e-04 DD step 38609999 load imb.: force 3.9% Step Time Lambda 38610000 772200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06525e+03 1.18759e+04 3.42425e+01 6.22404e+01 -8.88729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39802e+04 -1.50203e+04 -1.22836e+05 3.07675e+04 -9.20682e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 -2.19572e+01 1.99256e-04 DD step 38614999 load imb.: force 1.1% Step Time Lambda 38615000 772300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10266e+03 1.19846e+04 2.53588e+01 7.05740e+01 -8.91554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40788e+04 -1.50762e+04 -1.23127e+05 3.02356e+04 -9.28916e+04 Temperature Pressure (bar) Constr. rmsd 2.96131e+02 -4.16793e+01 1.91061e-04 DD step 38619999 load imb.: force 3.6% Step Time Lambda 38620000 772400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07255e+03 1.18163e+04 1.69988e+01 6.73371e+01 -8.94851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39016e+04 -1.49501e+04 -1.23364e+05 3.01861e+04 -9.31775e+04 Temperature Pressure (bar) Constr. rmsd 2.95646e+02 -2.24815e+01 1.86672e-04 DD step 38624999 load imb.: force 2.7% Step Time Lambda 38625000 772500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17237e+03 1.18592e+04 2.03034e+01 7.21080e+01 -8.91274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38778e+04 -1.50296e+04 -1.22911e+05 3.03075e+04 -9.26033e+04 Temperature Pressure (bar) Constr. rmsd 2.96835e+02 -4.45988e+01 1.98971e-04 DD step 38629999 load imb.: force 3.0% Step Time Lambda 38630000 772600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93804e+03 1.18394e+04 1.78774e+01 5.02166e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38669e+04 -1.50652e+04 -1.23336e+05 3.07651e+04 -9.25712e+04 Temperature Pressure (bar) Constr. rmsd 3.01317e+02 7.73012e+01 2.08187e-04 DD step 38634999 load imb.: force 2.2% Step Time Lambda 38635000 772700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28565e+03 1.19007e+04 1.91690e+01 6.45064e+01 -8.89554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43014e+04 -1.51746e+04 -1.23161e+05 3.07215e+04 -9.24399e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -6.05039e+01 1.95423e-04 DD step 38639999 load imb.: force 1.7% Step Time Lambda 38640000 772800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99304e+03 1.19329e+04 1.90872e+01 5.39079e+01 -8.90842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38629e+04 -1.50674e+04 -1.23016e+05 3.06860e+04 -9.23296e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 -4.03672e+01 1.89627e-04 DD step 38644999 load imb.: force 3.2% Step Time Lambda 38645000 772900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96016e+03 1.19582e+04 1.68325e+01 5.98830e+01 -8.94890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40640e+04 -1.49110e+04 -1.23469e+05 3.09555e+04 -9.25134e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 1.67401e+01 2.04349e-04 DD step 38649999 load imb.: force 3.1% Step Time Lambda 38650000 773000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26289e+03 1.20445e+04 1.21615e+01 6.43489e+01 -8.91110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42958e+04 -1.51835e+04 -1.23206e+05 3.02753e+04 -9.29310e+04 Temperature Pressure (bar) Constr. rmsd 2.96520e+02 -4.40443e+01 1.84966e-04 DD step 38654999 load imb.: force 2.7% Step Time Lambda 38655000 773100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11881e+03 1.21481e+04 2.05393e+01 6.13429e+01 -8.89773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39444e+04 -1.51130e+04 -1.22686e+05 3.08333e+04 -9.18526e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 2.35818e+01 2.06149e-04 DD step 38659999 load imb.: force 3.0% Step Time Lambda 38660000 773200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09436e+03 1.21098e+04 7.44848e+00 8.21252e+01 -8.91141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44219e+04 -1.51447e+04 -1.23387e+05 3.11367e+04 -9.22503e+04 Temperature Pressure (bar) Constr. rmsd 3.04956e+02 -1.09806e+02 1.96739e-04 DD step 38664999 load imb.: force 5.3% Step Time Lambda 38665000 773300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00493e+03 1.19897e+04 2.08434e+01 6.02008e+01 -8.91606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38847e+04 -1.49358e+04 -1.22905e+05 3.07680e+04 -9.21374e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 -1.38100e+01 1.97817e-04 DD step 38669999 load imb.: force 3.8% Step Time Lambda 38670000 773400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17019e+03 1.20533e+04 1.63310e+01 6.17140e+01 -8.95221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43058e+04 -1.51209e+04 -1.23647e+05 3.04150e+04 -9.32323e+04 Temperature Pressure (bar) Constr. rmsd 2.97888e+02 1.05374e+01 1.95162e-04 DD step 38674999 load imb.: force 6.2% Step Time Lambda 38675000 773500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03639e+03 1.19304e+04 1.89077e+01 6.50863e+01 -8.90514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41588e+04 -1.49668e+04 -1.23126e+05 3.07361e+04 -9.23901e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 -1.64669e+01 2.12156e-04 DD step 38679999 load imb.: force 2.3% Step Time Lambda 38680000 773600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17421e+03 1.22544e+04 1.43874e+01 6.91750e+01 -8.89282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45499e+04 -1.50513e+04 -1.23017e+05 3.08383e+04 -9.21788e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 2.08952e+01 1.96056e-04 DD step 38684999 load imb.: force 4.4% Step Time Lambda 38685000 773700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97514e+03 1.18024e+04 2.06837e+01 4.98234e+01 -8.92951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37068e+04 -1.49590e+04 -1.23113e+05 3.10919e+04 -9.20208e+04 Temperature Pressure (bar) Constr. rmsd 3.04518e+02 2.43064e+00 2.05767e-04 DD step 38689999 load imb.: force 3.6% Step Time Lambda 38690000 773800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23640e+03 1.19231e+04 2.23642e+01 5.78904e+01 -8.92474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43371e+04 -1.52059e+04 -1.23551e+05 3.03977e+04 -9.31529e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 7.37017e+00 1.86333e-04 DD step 38694999 load imb.: force 3.1% Step Time Lambda 38695000 773900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95810e+03 1.19189e+04 2.49978e+01 6.67573e+01 -8.94668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40141e+04 -1.49788e+04 -1.23491e+05 3.03623e+04 -9.31286e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 -8.12583e+01 1.90435e-04 DD step 38699999 load imb.: force 2.6% Step Time Lambda 38700000 774000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14839e+03 1.18712e+04 1.83493e+01 7.52623e+01 -8.90289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44132e+04 -1.49880e+04 -1.23317e+05 3.06421e+04 -9.26748e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 1.41497e+02 1.97729e-04 DD step 38704999 load imb.: force 2.3% Step Time Lambda 38705000 774100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85980e+03 1.20386e+04 2.21529e+01 4.67662e+01 -8.94751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48675e+04 -1.52556e+04 -1.24631e+05 3.06658e+04 -9.39651e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 3.03978e+01 2.03427e-04 DD step 38709999 load imb.: force 3.5% Step Time Lambda 38710000 774200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08167e+03 1.18815e+04 1.26030e+01 4.91633e+01 -8.89574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45419e+04 -1.50092e+04 -1.23484e+05 3.06855e+04 -9.27980e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -1.28044e+01 2.04517e-04 DD step 38714999 load imb.: force 5.1% Step Time Lambda 38715000 774300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12743e+03 1.19099e+04 3.19053e+01 4.72834e+01 -8.96983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42274e+04 -1.50828e+04 -1.23892e+05 3.04736e+04 -9.34183e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 -5.38011e+01 1.92992e-04 DD step 38719999 load imb.: force 3.6% Step Time Lambda 38720000 774400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04200e+03 1.19309e+04 6.86282e+00 5.78894e+01 -8.95363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43181e+04 -1.49972e+04 -1.23814e+05 3.11399e+04 -9.26740e+04 Temperature Pressure (bar) Constr. rmsd 3.04988e+02 -4.70063e+01 2.08071e-04 DD step 38724999 load imb.: force 2.8% Step Time Lambda 38725000 774500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09234e+03 1.20238e+04 1.52301e+01 6.48955e+01 -8.91583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.50000e+04 -1.23545e+05 3.09054e+04 -9.26395e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 -4.00345e+00 2.01181e-04 DD step 38729999 load imb.: force 3.5% Step Time Lambda 38730000 774600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13600e+03 1.21601e+04 1.04189e+01 8.92005e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38857e+04 -1.51903e+04 -1.22912e+05 3.09412e+04 -9.19709e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 9.98857e+01 1.97060e-04 Writing checkpoint, step 38734700 at Sun Mar 8 17:34:23 2015 DD step 38734999 load imb.: force 1.9% Step Time Lambda 38735000 774700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04020e+03 1.20971e+04 2.03124e+01 5.70664e+01 -8.93121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41787e+04 -1.51159e+04 -1.23392e+05 3.05293e+04 -9.28627e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 7.34114e+01 1.88225e-04 DD step 38739999 load imb.: force 3.4% Step Time Lambda 38740000 774800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91636e+03 1.18371e+04 1.71334e+01 6.55934e+01 -8.94454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44798e+04 -1.50797e+04 -1.24169e+05 3.01463e+04 -9.40224e+04 Temperature Pressure (bar) Constr. rmsd 2.95256e+02 8.89234e+01 1.95736e-04 DD step 38744999 load imb.: force 5.5% Step Time Lambda 38745000 774900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25967e+03 1.20715e+04 2.52560e+01 5.35825e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41170e+04 -1.51982e+04 -1.23294e+05 3.10382e+04 -9.22560e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 -2.85337e+01 1.95459e-04 DD step 38749999 load imb.: force 4.5% Step Time Lambda 38750000 775000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16070e+03 1.18864e+04 2.38275e+01 9.04494e+01 -8.91191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38366e+04 -1.50935e+04 -1.22888e+05 3.04924e+04 -9.23955e+04 Temperature Pressure (bar) Constr. rmsd 2.98646e+02 -7.26144e+01 1.90457e-04 DD step 38754999 load imb.: force 1.8% Step Time Lambda 38755000 775100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84536e+03 1.18088e+04 7.23487e+00 5.25170e+01 -8.90290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40466e+04 -1.48882e+04 -1.23250e+05 3.07843e+04 -9.24656e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 -2.19699e+01 1.93241e-04 DD step 38759999 load imb.: force 4.8% Step Time Lambda 38760000 775200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89010e+03 1.20049e+04 1.30998e+01 6.66977e+01 -8.96645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36087e+04 -1.49811e+04 -1.23280e+05 3.05155e+04 -9.27640e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -1.26377e+01 1.83962e-04 DD step 38764999 load imb.: force 5.3% Step Time Lambda 38765000 775300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02887e+03 1.18239e+04 1.99398e+01 4.79346e+01 -8.87137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35652e+04 -1.49223e+04 -1.22280e+05 3.06018e+04 -9.16786e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 3.33983e+01 1.79069e-04 DD step 38769999 load imb.: force 3.8% Step Time Lambda 38770000 775400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97564e+03 1.19127e+04 1.98160e+01 4.87708e+01 -8.91949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37654e+04 -1.49586e+04 -1.22962e+05 3.02849e+04 -9.26771e+04 Temperature Pressure (bar) Constr. rmsd 2.96614e+02 -8.14931e+01 1.94742e-04 DD step 38774999 load imb.: force 1.7% Step Time Lambda 38775000 775500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95929e+03 1.15716e+04 4.20214e+01 5.41729e+01 -8.89156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31208e+04 -1.46606e+04 -1.22070e+05 3.03069e+04 -9.17630e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 2.51944e+01 1.95546e-04 DD step 38779999 load imb.: force 1.1% Step Time Lambda 38780000 775600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13430e+03 1.18811e+04 2.53408e+01 7.21489e+01 -8.94821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35196e+04 -1.50198e+04 -1.22909e+05 3.05492e+04 -9.23593e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -8.55176e-03 2.08667e-04 DD step 38784999 load imb.: force 2.1% Step Time Lambda 38785000 775700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98222e+03 1.17851e+04 1.44007e+01 5.29254e+01 -8.85608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36910e+04 -1.50137e+04 -1.22431e+05 3.09102e+04 -9.15207e+04 Temperature Pressure (bar) Constr. rmsd 3.02738e+02 -4.67034e+01 1.98611e-04 DD step 38789999 load imb.: force 2.5% Step Time Lambda 38790000 775800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87703e+03 1.19460e+04 2.72720e+01 7.54944e+01 -8.92623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36665e+04 -1.49520e+04 -1.22955e+05 3.02471e+04 -9.27080e+04 Temperature Pressure (bar) Constr. rmsd 2.96243e+02 -8.24036e+01 1.99077e-04 DD step 38794999 load imb.: force 1.5% Step Time Lambda 38795000 775900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96056e+03 1.18376e+04 1.66494e+01 5.99443e+01 -8.93669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39348e+04 -1.48728e+04 -1.23300e+05 2.99211e+04 -9.33786e+04 Temperature Pressure (bar) Constr. rmsd 2.93051e+02 6.81145e+01 1.87115e-04 DD step 38799999 load imb.: force 2.1% Step Time Lambda 38800000 776000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06624e+03 1.18777e+04 2.32082e+01 6.35082e+01 -8.93465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.49409e+04 -1.23910e+05 3.06289e+04 -9.32813e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 4.63015e+00 1.88839e-04 DD step 38804999 load imb.: force 2.1% Step Time Lambda 38805000 776100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95212e+03 1.18648e+04 2.97086e+01 7.64857e+01 -8.92321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38363e+04 -1.49047e+04 -1.23050e+05 3.10365e+04 -9.20135e+04 Temperature Pressure (bar) Constr. rmsd 3.03975e+02 1.17119e+02 2.00989e-04 DD step 38809999 load imb.: force 3.2% Step Time Lambda 38810000 776200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98612e+03 1.16963e+04 2.91257e+01 5.11623e+01 -8.95748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35907e+04 -1.48535e+04 -1.23256e+05 3.09052e+04 -9.23511e+04 Temperature Pressure (bar) Constr. rmsd 3.02689e+02 -3.06255e+01 1.98471e-04 DD step 38814999 load imb.: force 3.4% Step Time Lambda 38815000 776300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06019e+03 1.18663e+04 2.80987e+01 5.67775e+01 -8.91216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33610e+04 -1.50452e+04 -1.22516e+05 3.08710e+04 -9.16454e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 7.75333e+00 2.03591e-04 DD step 38819999 load imb.: force 2.9% Step Time Lambda 38820000 776400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97256e+03 1.18412e+04 3.39708e+01 6.04494e+01 -8.91149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38445e+04 -1.50120e+04 -1.23063e+05 3.07089e+04 -9.23543e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 -6.71786e+01 2.08127e-04 DD step 38824999 load imb.: force 1.4% Step Time Lambda 38825000 776500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19511e+03 1.16054e+04 7.42999e+00 6.67581e+01 -8.90354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35595e+04 -1.50070e+04 -1.22727e+05 3.11418e+04 -9.15855e+04 Temperature Pressure (bar) Constr. rmsd 3.05006e+02 2.74516e+01 2.13567e-04 DD step 38829999 load imb.: force 2.7% Step Time Lambda 38830000 776600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25474e+03 1.18946e+04 1.38572e+01 6.62946e+01 -8.92990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43334e+04 -1.50031e+04 -1.23406e+05 3.08378e+04 -9.25682e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 -5.59012e+01 1.98757e-04 DD step 38834999 load imb.: force 3.6% Step Time Lambda 38835000 776700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92695e+03 1.21069e+04 1.43024e+01 5.53442e+01 -8.93436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37899e+04 -1.49433e+04 -1.22973e+05 3.05419e+04 -9.24315e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 5.62199e+00 1.81647e-04 DD step 38839999 load imb.: force 6.0% Step Time Lambda 38840000 776800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97983e+03 1.19190e+04 1.49707e+01 5.20553e+01 -8.89092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37597e+04 -1.49924e+04 -1.22695e+05 3.09222e+04 -9.17732e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 -1.32138e+02 2.01114e-04 DD step 38844999 load imb.: force 4.5% Step Time Lambda 38845000 776900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08324e+03 1.18472e+04 2.19741e+01 5.24952e+01 -8.90717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46139e+04 -1.49677e+04 -1.23648e+05 3.04184e+04 -9.32300e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 9.49896e+01 1.92374e-04 DD step 38849999 load imb.: force 2.8% Step Time Lambda 38850000 777000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13088e+03 1.18946e+04 1.79956e+01 5.12266e+01 -8.89379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40763e+04 -1.52283e+04 -1.23148e+05 3.04525e+04 -9.26953e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 7.71870e+00 2.06035e-04 DD step 38854999 load imb.: force 2.1% Step Time Lambda 38855000 777100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09572e+03 1.20702e+04 8.26082e+00 5.32617e+01 -8.92300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38654e+04 -1.50161e+04 -1.22884e+05 3.04280e+04 -9.24560e+04 Temperature Pressure (bar) Constr. rmsd 2.98016e+02 8.37101e+01 1.95418e-04 DD step 38859999 load imb.: force 3.5% Step Time Lambda 38860000 777200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05091e+03 1.17095e+04 1.52174e+01 6.04029e+01 -8.92576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37092e+04 -1.49512e+04 -1.23082e+05 3.07438e+04 -9.23380e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 -6.43645e+01 2.00724e-04 DD step 38864999 load imb.: force 3.2% Step Time Lambda 38865000 777300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13504e+03 1.19100e+04 1.30296e+01 6.04225e+01 -8.90798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45079e+04 -1.51262e+04 -1.23595e+05 3.08153e+04 -9.27802e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 -1.22294e+01 2.01313e-04 DD step 38869999 load imb.: force 2.1% Step Time Lambda 38870000 777400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13591e+03 1.19875e+04 2.06496e+01 5.38247e+01 -8.94777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38789e+04 -1.50837e+04 -1.23242e+05 3.05481e+04 -9.26944e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -8.92118e+01 2.00847e-04 DD step 38874999 load imb.: force 3.9% Step Time Lambda 38875000 777500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12172e+03 1.17697e+04 2.95746e+01 4.02003e+01 -8.96943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37631e+04 -1.49445e+04 -1.23441e+05 3.08586e+04 -9.25821e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 -3.27232e+01 2.08014e-04 DD step 38879999 load imb.: force 2.6% Step Time Lambda 38880000 777600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06386e+03 1.18302e+04 1.32970e+01 5.25239e+01 -8.90724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37945e+04 -1.49119e+04 -1.22819e+05 3.09056e+04 -9.19133e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 -1.18558e+01 1.86881e-04 DD step 38884999 load imb.: force 3.9% Step Time Lambda 38885000 777700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30174e+03 1.20236e+04 1.82839e+01 5.40772e+01 -8.93189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40423e+04 -1.51024e+04 -1.23066e+05 3.09652e+04 -9.21007e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 6.60624e+01 1.98651e-04 DD step 38889999 load imb.: force 2.6% Step Time Lambda 38890000 777800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17695e+03 1.19134e+04 2.36215e+01 6.79188e+01 -8.95560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36048e+04 -1.50973e+04 -1.23076e+05 3.08486e+04 -9.22277e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 -8.93629e+01 2.01262e-04 DD step 38894999 load imb.: force 4.4% Step Time Lambda 38895000 777900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09290e+03 1.17469e+04 2.14484e+01 3.43008e+01 -8.94582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36999e+04 -1.50556e+04 -1.23318e+05 3.05795e+04 -9.27387e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 -2.21694e+00 2.01573e-04 DD step 38899999 load imb.: force 2.3% Step Time Lambda 38900000 778000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90086e+03 1.17144e+04 1.02692e+01 5.11070e+01 -8.89895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34297e+04 -1.48717e+04 -1.22614e+05 3.03552e+04 -9.22590e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 -5.59473e+00 1.91910e-04 DD step 38904999 load imb.: force 2.5% Step Time Lambda 38905000 778100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14496e+03 1.18720e+04 2.34871e+01 5.27147e+01 -8.97605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39117e+04 -1.50455e+04 -1.23624e+05 3.04746e+04 -9.31499e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 3.56322e+00 1.90454e-04 DD step 38909999 load imb.: force 0.7% Step Time Lambda 38910000 778200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79556e+03 1.19076e+04 1.20855e+01 5.63287e+01 -8.94940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36434e+04 -1.49482e+04 -1.23314e+05 3.08517e+04 -9.24623e+04 Temperature Pressure (bar) Constr. rmsd 3.02165e+02 -3.04614e+00 1.96279e-04 DD step 38914999 load imb.: force 3.4% Step Time Lambda 38915000 778300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06319e+03 1.20959e+04 1.77781e+01 4.03905e+01 -8.93273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36507e+04 -1.51935e+04 -1.22954e+05 3.08791e+04 -9.20751e+04 Temperature Pressure (bar) Constr. rmsd 3.02433e+02 1.95770e+01 2.05022e-04 DD step 38919999 load imb.: force 3.3% Step Time Lambda 38920000 778400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11355e+03 1.22522e+04 2.24246e+01 4.44767e+01 -8.96032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48698e+04 -1.52877e+04 -1.24328e+05 3.07975e+04 -9.35306e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 2.56660e+01 2.11315e-04 DD step 38924999 load imb.: force 1.5% Step Time Lambda 38925000 778500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99971e+03 1.17102e+04 1.15752e+01 6.36328e+01 -8.97763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35949e+04 -1.49545e+04 -1.23541e+05 3.03834e+04 -9.31572e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 1.57521e+01 1.95362e-04 DD step 38929999 load imb.: force 3.4% Step Time Lambda 38930000 778600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01558e+03 1.18546e+04 1.84440e+01 6.24919e+01 -8.95010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39193e+04 -1.49625e+04 -1.23432e+05 3.07340e+04 -9.26976e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 -4.95964e+01 2.03197e-04 Writing checkpoint, step 38934140 at Sun Mar 8 17:49:23 2015 DD step 38934999 load imb.: force 2.7% Step Time Lambda 38935000 778700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91983e+03 1.19925e+04 2.07530e+01 6.76706e+01 -8.97034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40652e+04 -1.50273e+04 -1.23795e+05 3.04852e+04 -9.33099e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 -4.54059e+01 1.87419e-04 DD step 38939999 load imb.: force 3.0% Step Time Lambda 38940000 778800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91509e+03 1.19077e+04 1.47862e+01 6.42902e+01 -8.89788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38126e+04 -1.48953e+04 -1.22785e+05 3.11665e+04 -9.16184e+04 Temperature Pressure (bar) Constr. rmsd 3.05249e+02 8.56664e+01 2.01360e-04 DD step 38944999 load imb.: force 3.2% Step Time Lambda 38945000 778900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07181e+03 1.21291e+04 2.81040e+01 8.39253e+01 -8.92713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42468e+04 -1.50917e+04 -1.23297e+05 3.08382e+04 -9.24587e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 -4.44151e+01 1.97971e-04 DD step 38949999 load imb.: force 1.1% Step Time Lambda 38950000 779000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29328e+03 1.19499e+04 1.23470e+01 5.97219e+01 -8.95006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38978e+04 -1.51958e+04 -1.23279e+05 3.03728e+04 -9.29060e+04 Temperature Pressure (bar) Constr. rmsd 2.97475e+02 4.90845e+01 1.93543e-04 DD step 38954999 load imb.: force 3.2% Step Time Lambda 38955000 779100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15902e+03 1.20079e+04 2.27547e+01 6.50803e+01 -8.94439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41522e+04 -1.51407e+04 -1.23482e+05 3.09771e+04 -9.25050e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 -6.59985e+01 2.02448e-04 DD step 38959999 load imb.: force 3.4% Step Time Lambda 38960000 779200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90844e+03 1.18514e+04 2.14080e+01 7.23233e+01 -8.94546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37309e+04 -1.49586e+04 -1.23290e+05 3.08289e+04 -9.24616e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 5.62216e+01 2.03259e-04 DD step 38964999 load imb.: force 2.9% Step Time Lambda 38965000 779300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09031e+03 1.21069e+04 1.81744e+01 7.15485e+01 -8.91760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43355e+04 -1.50890e+04 -1.23314e+05 3.07151e+04 -9.25985e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 1.28218e+01 2.10776e-04 DD step 38969999 load imb.: force 2.9% Step Time Lambda 38970000 779400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18032e+03 1.19192e+04 9.66119e+00 5.39537e+01 -8.89120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43319e+04 -1.51023e+04 -1.23183e+05 3.06084e+04 -9.25746e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 -6.97345e+00 1.94882e-04 DD step 38974999 load imb.: force 3.6% Step Time Lambda 38975000 779500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24542e+03 1.18209e+04 1.56340e+01 4.67453e+01 -8.94996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38405e+04 -1.51105e+04 -1.23322e+05 3.05511e+04 -9.27709e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 4.17481e+01 1.96079e-04 DD step 38979999 load imb.: force 2.7% Step Time Lambda 38980000 779600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09442e+03 1.18398e+04 2.48756e+01 6.82027e+01 -8.93845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39564e+04 -1.50391e+04 -1.23353e+05 3.03275e+04 -9.30252e+04 Temperature Pressure (bar) Constr. rmsd 2.97031e+02 -2.49637e+00 1.92524e-04 DD step 38984999 load imb.: force 3.7% Step Time Lambda 38985000 779700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96659e+03 1.18933e+04 2.08168e+01 6.13426e+01 -8.90665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41972e+04 -1.50825e+04 -1.23404e+05 3.02990e+04 -9.31052e+04 Temperature Pressure (bar) Constr. rmsd 2.96751e+02 -4.37587e+01 1.84926e-04 DD step 38989999 load imb.: force 3.0% Step Time Lambda 38990000 779800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96573e+03 1.18843e+04 3.05093e+01 3.89850e+01 -8.94937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36052e+04 -1.49045e+04 -1.23084e+05 3.03728e+04 -9.27111e+04 Temperature Pressure (bar) Constr. rmsd 2.97474e+02 -6.01267e+01 1.96441e-04 DD step 38994999 load imb.: force 1.5% Step Time Lambda 38995000 779900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99863e+03 1.19232e+04 2.27578e+01 6.36242e+01 -8.86959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41060e+04 -1.51236e+04 -1.22917e+05 3.08076e+04 -9.21098e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 2.35487e+01 1.92047e-04 DD step 38999999 load imb.: force 3.4% Step Time Lambda 39000000 780000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04249e+03 1.19651e+04 1.57251e+01 6.98433e+01 -8.88526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37953e+04 -1.48626e+04 -1.22417e+05 3.06867e+04 -9.17307e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 5.13575e+01 1.91284e-04 DD step 39004999 load imb.: force 3.3% Step Time Lambda 39005000 780100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02451e+03 1.18540e+04 1.11060e+01 6.88315e+01 -8.92370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35047e+04 -1.49967e+04 -1.22780e+05 3.01467e+04 -9.26331e+04 Temperature Pressure (bar) Constr. rmsd 2.95260e+02 -1.13772e+02 1.85168e-04 DD step 39009999 load imb.: force 2.0% Step Time Lambda 39010000 780200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11537e+03 1.18017e+04 1.69013e+01 4.65186e+01 -8.86959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42471e+04 -1.49594e+04 -1.22922e+05 3.06673e+04 -9.22547e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 2.89567e+01 2.03484e-04 DD step 39014999 load imb.: force 1.2% Step Time Lambda 39015000 780300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04609e+03 1.17969e+04 2.38685e+01 5.17966e+01 -8.92361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37784e+04 -1.49794e+04 -1.23075e+05 3.10221e+04 -9.20531e+04 Temperature Pressure (bar) Constr. rmsd 3.03834e+02 4.79916e+01 1.90178e-04 DD step 39019999 load imb.: force 2.7% Step Time Lambda 39020000 780400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11656e+03 1.17431e+04 8.04897e+00 7.24039e+01 -8.91409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42304e+04 -1.50232e+04 -1.23454e+05 3.07501e+04 -9.27043e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 -6.73798e+01 2.08103e-04 DD step 39024999 load imb.: force 3.6% Step Time Lambda 39025000 780500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05969e+03 1.19370e+04 1.57104e+01 6.96859e+01 -8.94432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39012e+04 -1.49775e+04 -1.23240e+05 3.05497e+04 -9.26900e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -2.20915e+01 2.03058e-04 DD step 39029999 load imb.: force 2.6% Step Time Lambda 39030000 780600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88754e+03 1.19312e+04 2.39493e+01 6.17595e+01 -8.94127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34960e+04 -1.51108e+04 -1.23115e+05 3.04704e+04 -9.26447e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 -1.30207e+02 1.80959e-04 DD step 39034999 load imb.: force 2.9% Step Time Lambda 39035000 780700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03325e+03 1.18893e+04 2.63870e+01 6.06474e+01 -8.93022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42352e+04 -1.50612e+04 -1.23589e+05 3.06679e+04 -9.29210e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -6.60578e+01 2.05077e-04 DD step 39039999 load imb.: force 3.1% Step Time Lambda 39040000 780800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24973e+03 1.18354e+04 2.03643e+01 5.63393e+01 -8.93022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37885e+04 -1.49374e+04 -1.22866e+05 3.08109e+04 -9.20554e+04 Temperature Pressure (bar) Constr. rmsd 3.01765e+02 -2.42219e+01 1.97751e-04 DD step 39044999 load imb.: force 1.4% Step Time Lambda 39045000 780900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13114e+03 1.17964e+04 2.53897e+01 6.53406e+01 -9.01304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38131e+04 -1.49254e+04 -1.23851e+05 3.00630e+04 -9.37878e+04 Temperature Pressure (bar) Constr. rmsd 2.94440e+02 -1.93160e+01 1.91616e-04 DD step 39049999 load imb.: force 3.5% Step Time Lambda 39050000 781000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31783e+03 1.18736e+04 2.37061e+01 7.17834e+01 -8.91152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46058e+04 -1.51957e+04 -1.23630e+05 3.03896e+04 -9.32402e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 6.11330e+01 2.06184e-04 DD step 39054999 load imb.: force 1.7% Step Time Lambda 39055000 781100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97588e+03 1.20244e+04 1.71157e+01 5.28620e+01 -8.91034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40457e+04 -1.50733e+04 -1.23152e+05 3.08932e+04 -9.22590e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 -7.21015e+01 1.97504e-04 DD step 39059999 load imb.: force 2.8% Step Time Lambda 39060000 781200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10101e+03 1.20697e+04 1.25526e+01 5.47424e+01 -8.86532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39633e+04 -1.51081e+04 -1.22487e+05 3.06787e+04 -9.18080e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -9.99947e+01 1.97183e-04 DD step 39064999 load imb.: force 2.7% Step Time Lambda 39065000 781300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24156e+03 1.17301e+04 1.89185e+01 4.21317e+01 -8.95020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38343e+04 -1.49450e+04 -1.23249e+05 3.05131e+04 -9.27355e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 -4.22166e+01 2.03296e-04 DD step 39069999 load imb.: force 2.6% Step Time Lambda 39070000 781400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87985e+03 1.18117e+04 3.60759e+01 4.68292e+01 -8.94240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41132e+04 -1.49014e+04 -1.23664e+05 3.06859e+04 -9.29783e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 7.05110e+00 1.87277e-04 DD step 39074999 load imb.: force 1.9% Step Time Lambda 39075000 781500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06364e+03 1.18755e+04 2.77207e+01 6.46040e+01 -8.92285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39384e+04 -1.50423e+04 -1.23178e+05 3.09582e+04 -9.22194e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 1.85579e+01 2.03505e-04 DD step 39079999 load imb.: force 1.9% Step Time Lambda 39080000 781600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14164e+03 1.18001e+04 1.58922e+01 4.44908e+01 -8.90649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37357e+04 -1.49731e+04 -1.22772e+05 3.07044e+04 -9.20672e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 -3.27489e+01 1.94285e-04 DD step 39084999 load imb.: force 3.7% Step Time Lambda 39085000 781700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99264e+03 1.18713e+04 3.92122e+01 4.15833e+01 -8.90950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45595e+04 -1.50763e+04 -1.23786e+05 3.02507e+04 -9.35354e+04 Temperature Pressure (bar) Constr. rmsd 2.96278e+02 4.58989e+00 2.01212e-04 DD step 39089999 load imb.: force 3.7% Step Time Lambda 39090000 781800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05284e+03 1.18827e+04 2.49854e+01 7.36592e+01 -8.90488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43685e+04 -1.50095e+04 -1.23393e+05 2.98610e+04 -9.35317e+04 Temperature Pressure (bar) Constr. rmsd 2.92462e+02 3.68067e+01 1.87228e-04 DD step 39094999 load imb.: force 2.2% Step Time Lambda 39095000 781900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87683e+03 1.19512e+04 1.48439e+01 4.98130e+01 -8.92687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42586e+04 -1.50034e+04 -1.23638e+05 3.05118e+04 -9.31262e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 5.99440e+01 2.00385e-04 DD step 39099999 load imb.: force 2.6% Step Time Lambda 39100000 782000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00890e+03 1.20628e+04 3.50405e+01 7.08513e+01 -8.88718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44145e+04 -1.51462e+04 -1.23255e+05 3.04366e+04 -9.28184e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 -4.22548e+01 2.04005e-04 DD step 39104999 load imb.: force 1.2% Step Time Lambda 39105000 782100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07707e+03 1.18297e+04 2.08796e+01 4.59790e+01 -8.95311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38383e+04 -1.49255e+04 -1.23321e+05 3.04455e+04 -9.28758e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -1.03576e+02 1.96293e-04 DD step 39109999 load imb.: force 2.2% Step Time Lambda 39110000 782200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18593e+03 1.15852e+04 2.11413e+01 6.39418e+01 -8.93751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35807e+04 -1.48655e+04 -1.22965e+05 3.04815e+04 -9.24837e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 -1.60861e+01 1.93943e-04 DD step 39114999 load imb.: force 2.8% Step Time Lambda 39115000 782300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93284e+03 1.22055e+04 3.30859e+01 7.12385e+01 -8.86125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41714e+04 -1.50377e+04 -1.22579e+05 3.07920e+04 -9.17869e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -2.13461e+01 1.99342e-04 DD step 39119999 load imb.: force 2.3% Step Time Lambda 39120000 782400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07569e+03 1.20973e+04 1.68970e+01 6.96267e+01 -8.94462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39654e+04 -1.52194e+04 -1.23372e+05 3.09316e+04 -9.24399e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 -6.06186e+01 1.91872e-04 DD step 39124999 load imb.: force 1.6% Step Time Lambda 39125000 782500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96498e+03 1.19977e+04 2.05268e+01 6.12033e+01 -8.91372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34296e+04 -1.48908e+04 -1.22413e+05 3.02992e+04 -9.21139e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 -9.08507e+01 1.87254e-04 DD step 39129999 load imb.: force 3.3% Step Time Lambda 39130000 782600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12911e+03 1.18844e+04 9.08885e+00 7.58754e+01 -8.91486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37342e+04 -1.49977e+04 -1.22782e+05 3.07833e+04 -9.19987e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 -7.27783e+00 1.96194e-04 Writing checkpoint, step 39133560 at Sun Mar 8 18:04:23 2015 DD step 39134999 load imb.: force 1.7% Step Time Lambda 39135000 782700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84906e+03 1.17637e+04 3.13754e+01 4.99203e+01 -8.95896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30838e+04 -1.49468e+04 -1.22926e+05 3.10850e+04 -9.18411e+04 Temperature Pressure (bar) Constr. rmsd 3.04450e+02 -5.60457e+01 1.98276e-04 DD step 39139999 load imb.: force 1.7% Step Time Lambda 39140000 782800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06760e+03 1.18697e+04 2.10086e+01 4.54061e+01 -8.93926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37561e+04 -1.49795e+04 -1.23124e+05 3.02747e+04 -9.28498e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 -5.31358e+01 1.91885e-04 DD step 39144999 load imb.: force 3.8% Step Time Lambda 39145000 782900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86527e+03 1.17746e+04 2.47079e+01 4.69020e+01 -8.94708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38270e+04 -1.49365e+04 -1.23523e+05 3.08246e+04 -9.26981e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 3.85754e+01 1.98903e-04 DD step 39149999 load imb.: force 2.1% Step Time Lambda 39150000 783000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08907e+03 1.19781e+04 1.50679e+01 4.52765e+01 -8.95363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43691e+04 -1.51258e+04 -1.23904e+05 3.10190e+04 -9.28848e+04 Temperature Pressure (bar) Constr. rmsd 3.03803e+02 -6.19031e+01 2.06294e-04 DD step 39154999 load imb.: force 4.6% Step Time Lambda 39155000 783100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99092e+03 1.19607e+04 2.45113e+01 5.37418e+01 -8.95309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44047e+04 -1.49966e+04 -1.23902e+05 3.06279e+04 -9.32744e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 9.20120e+01 1.97942e-04 DD step 39159999 load imb.: force 4.9% Step Time Lambda 39160000 783200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02344e+03 1.20071e+04 2.78138e+01 7.39718e+01 -8.97467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.50561e+04 -1.23640e+05 3.04319e+04 -9.32084e+04 Temperature Pressure (bar) Constr. rmsd 2.98053e+02 5.08901e+01 1.94285e-04 DD step 39164999 load imb.: force 3.2% Step Time Lambda 39165000 783300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07837e+03 1.20745e+04 1.41978e+01 7.52880e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44091e+04 -1.51816e+04 -1.23670e+05 3.08861e+04 -9.27842e+04 Temperature Pressure (bar) Constr. rmsd 3.02502e+02 3.34487e+01 2.00771e-04 DD step 39169999 load imb.: force 1.0% Step Time Lambda 39170000 783400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19645e+03 1.19444e+04 3.38161e+01 5.06470e+01 -8.95844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42577e+04 -1.51142e+04 -1.23731e+05 3.07172e+04 -9.30138e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 -1.36470e+02 1.92185e-04 DD step 39174999 load imb.: force 1.4% Step Time Lambda 39175000 783500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03452e+03 1.17893e+04 2.12740e+01 5.23784e+01 -8.91515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37980e+04 -1.48804e+04 -1.22932e+05 3.07355e+04 -9.21969e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 8.55823e+00 1.95600e-04 DD step 39179999 load imb.: force 1.7% Step Time Lambda 39180000 783600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13392e+03 1.19057e+04 2.51065e+01 6.73660e+01 -8.92681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43464e+04 -1.49193e+04 -1.23402e+05 3.07111e+04 -9.26906e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 4.70409e+01 1.95545e-04 DD step 39184999 load imb.: force 6.8% Step Time Lambda 39185000 783700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02748e+03 1.19280e+04 4.08431e+01 5.06880e+01 -8.98595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38466e+04 -1.50684e+04 -1.23728e+05 3.03826e+04 -9.33449e+04 Temperature Pressure (bar) Constr. rmsd 2.97571e+02 -4.31268e+01 2.03706e-04 DD step 39189999 load imb.: force 3.1% Step Time Lambda 39190000 783800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00791e+03 1.18061e+04 4.87720e+01 5.47834e+01 -8.94183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40814e+04 -1.50108e+04 -1.23593e+05 3.07375e+04 -9.28554e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 -1.96598e+01 2.01052e-04 DD step 39194999 load imb.: force 4.2% Step Time Lambda 39195000 783900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89468e+03 1.17890e+04 2.25670e+01 3.92791e+01 -8.95660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32646e+04 -1.50028e+04 -1.23088e+05 3.11103e+04 -9.19775e+04 Temperature Pressure (bar) Constr. rmsd 3.04698e+02 1.23702e+01 2.06250e-04 DD step 39199999 load imb.: force 2.9% Step Time Lambda 39200000 784000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97750e+03 1.19809e+04 1.41611e+01 4.06863e+01 -8.95026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41590e+04 -1.50406e+04 -1.23689e+05 3.10526e+04 -9.26363e+04 Temperature Pressure (bar) Constr. rmsd 3.04133e+02 -1.84751e+00 2.11419e-04 DD step 39204999 load imb.: force 4.1% Step Time Lambda 39205000 784100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11408e+03 1.18979e+04 1.25984e+01 5.96252e+01 -8.94395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37530e+04 -1.49734e+04 -1.23082e+05 3.08348e+04 -9.22469e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 3.40391e+01 1.94448e-04 DD step 39209999 load imb.: force 2.7% Step Time Lambda 39210000 784200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21417e+03 1.19751e+04 1.86740e+01 6.35966e+01 -8.93277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44517e+04 -1.49790e+04 -1.23487e+05 3.09444e+04 -9.25426e+04 Temperature Pressure (bar) Constr. rmsd 3.03072e+02 -5.08260e+01 2.07634e-04 DD step 39214999 load imb.: force 2.3% Step Time Lambda 39215000 784300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10119e+03 1.20488e+04 2.35920e+01 7.68480e+01 -8.92363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40954e+04 -1.50722e+04 -1.23154e+05 3.07678e+04 -9.23858e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 -6.83037e+01 2.12816e-04 DD step 39219999 load imb.: force 1.9% Step Time Lambda 39220000 784400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05938e+03 1.18690e+04 1.83131e+01 5.06888e+01 -8.90270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46790e+04 -1.50653e+04 -1.23774e+05 3.07385e+04 -9.30354e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 -7.61576e+01 2.01873e-04 DD step 39224999 load imb.: force 2.4% Step Time Lambda 39225000 784500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02184e+03 1.16581e+04 1.84684e+01 6.72519e+01 -8.94134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35995e+04 -1.49196e+04 -1.23167e+05 3.03832e+04 -9.27837e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 -5.63005e+01 1.96278e-04 DD step 39229999 load imb.: force 5.3% Step Time Lambda 39230000 784600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81393e+03 1.19980e+04 3.28911e+01 5.12738e+01 -8.91330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37283e+04 -1.50119e+04 -1.22977e+05 3.04766e+04 -9.25005e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 -1.12754e+02 1.81562e-04 DD step 39234999 load imb.: force 1.9% Step Time Lambda 39235000 784700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18395e+03 1.19152e+04 1.61033e+01 5.95009e+01 -8.88487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.51478e+04 -1.23252e+05 3.08640e+04 -9.23885e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 7.18544e+01 1.97032e-04 DD step 39239999 load imb.: force 3.5% Step Time Lambda 39240000 784800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20339e+03 1.17183e+04 1.82430e+01 7.59758e+01 -8.96140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29557e+04 -1.49407e+04 -1.22494e+05 3.09751e+04 -9.15193e+04 Temperature Pressure (bar) Constr. rmsd 3.03374e+02 1.08260e+01 2.03603e-04 DD step 39244999 load imb.: force 3.7% Step Time Lambda 39245000 784900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89157e+03 1.19805e+04 1.41334e+01 6.00157e+01 -8.94815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37223e+04 -1.49289e+04 -1.23186e+05 3.11606e+04 -9.20259e+04 Temperature Pressure (bar) Constr. rmsd 3.05190e+02 -6.16240e+01 2.04243e-04 DD step 39249999 load imb.: force 4.4% Step Time Lambda 39250000 785000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01000e+03 1.16761e+04 1.89902e+01 6.99487e+01 -8.90667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35169e+04 -1.49493e+04 -1.22758e+05 3.07666e+04 -9.19913e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 1.28735e+01 1.92863e-04 DD step 39254999 load imb.: force 3.4% Step Time Lambda 39255000 785100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00537e+03 1.19372e+04 1.17567e+01 5.31027e+01 -8.92465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37493e+04 -1.50047e+04 -1.22993e+05 3.06287e+04 -9.23644e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 3.70710e+01 1.88026e-04 DD step 39259999 load imb.: force 6.6% Step Time Lambda 39260000 785200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95375e+03 1.20046e+04 1.16207e+01 5.60604e+01 -8.89529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.49638e+04 -1.23335e+05 3.05744e+04 -9.27610e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -4.79130e+00 1.98294e-04 DD step 39264999 load imb.: force 4.0% Step Time Lambda 39265000 785300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99071e+03 1.17943e+04 9.79978e+00 5.08254e+01 -8.88017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39564e+04 -1.50480e+04 -1.22960e+05 3.07985e+04 -9.21620e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 7.14306e+01 1.90573e-04 DD step 39269999 load imb.: force 3.0% Step Time Lambda 39270000 785400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12763e+03 1.16042e+04 2.53039e+01 5.90065e+01 -8.93602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34881e+04 -1.48487e+04 -1.22881e+05 3.05057e+04 -9.23751e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 1.04969e+01 1.86391e-04 DD step 39274999 load imb.: force 4.2% Step Time Lambda 39275000 785500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03379e+03 1.19332e+04 2.45519e+01 6.86706e+01 -8.95885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.50076e+04 -1.23727e+05 3.05529e+04 -9.31740e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 1.31582e+01 1.84317e-04 DD step 39279999 load imb.: force 2.8% Step Time Lambda 39280000 785600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04069e+03 1.18264e+04 2.59986e+01 5.64974e+01 -8.88497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44322e+04 -1.50545e+04 -1.23387e+05 3.05915e+04 -9.27952e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 3.21930e+01 2.00148e-04 DD step 39284999 load imb.: force 2.7% Step Time Lambda 39285000 785700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11136e+03 1.17896e+04 1.18194e+01 5.14194e+01 -8.95216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37600e+04 -1.51217e+04 -1.23439e+05 3.08048e+04 -9.26344e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 1.41375e+01 1.88885e-04 DD step 39289999 load imb.: force 4.7% Step Time Lambda 39290000 785800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25591e+03 1.20043e+04 1.93775e+01 5.08594e+01 -8.91359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43015e+04 -1.50829e+04 -1.23190e+05 3.02672e+04 -9.29227e+04 Temperature Pressure (bar) Constr. rmsd 2.96441e+02 1.08554e+01 1.90779e-04 DD step 39294999 load imb.: force 4.6% Step Time Lambda 39295000 785900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03729e+03 1.18608e+04 1.07894e+01 4.25274e+01 -8.96948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35895e+04 -1.48944e+04 -1.23227e+05 3.08845e+04 -9.23428e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 2.97346e+01 2.06416e-04 DD step 39299999 load imb.: force 3.8% Step Time Lambda 39300000 786000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10150e+03 1.19039e+04 2.85913e+01 7.48219e+01 -8.96574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37351e+04 -1.50853e+04 -1.23369e+05 3.06569e+04 -9.27122e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -9.84669e+00 2.01444e-04 DD step 39304999 load imb.: force 5.3% Step Time Lambda 39305000 786100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19165e+03 1.18166e+04 1.92739e+01 6.69017e+01 -8.96440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.50090e+04 -1.23992e+05 3.05002e+04 -9.34918e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 4.84605e+01 1.89308e-04 DD step 39309999 load imb.: force 3.9% Step Time Lambda 39310000 786200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27330e+03 1.18011e+04 1.74589e+01 5.42554e+01 -8.86906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42056e+04 -1.50217e+04 -1.22772e+05 3.06344e+04 -9.21373e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 2.02442e+01 2.00078e-04 DD step 39314999 load imb.: force 3.3% Step Time Lambda 39315000 786300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11495e+03 1.20279e+04 2.30063e+01 6.21957e+01 -8.92981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44705e+04 -1.50087e+04 -1.23549e+05 3.09409e+04 -9.26084e+04 Temperature Pressure (bar) Constr. rmsd 3.03039e+02 -7.43526e+01 2.01671e-04 DD step 39319999 load imb.: force 7.1% Step Time Lambda 39320000 786400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33670e+03 1.19043e+04 1.27682e+01 4.98306e+01 -8.96669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37450e+04 -1.52203e+04 -1.23329e+05 3.07149e+04 -9.26138e+04 Temperature Pressure (bar) Constr. rmsd 3.00825e+02 2.68312e+01 1.99764e-04 DD step 39324999 load imb.: force 2.7% Step Time Lambda 39325000 786500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15356e+03 1.17714e+04 2.04437e+01 5.54057e+01 -8.89682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41725e+04 -1.50035e+04 -1.23143e+05 3.04824e+04 -9.26610e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 1.37645e+02 1.99944e-04 DD step 39329999 load imb.: force 2.2% Step Time Lambda 39330000 786600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96585e+03 1.19724e+04 9.97654e+00 7.31064e+01 -8.91816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43297e+04 -1.50406e+04 -1.23531e+05 3.09259e+04 -9.26047e+04 Temperature Pressure (bar) Constr. rmsd 3.02892e+02 -3.20999e+01 1.90552e-04 Writing checkpoint, step 39332690 at Sun Mar 8 18:19:23 2015 DD step 39334999 load imb.: force 3.2% Step Time Lambda 39335000 786700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12575e+03 1.19631e+04 2.19241e+01 4.91612e+01 -8.94386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42243e+04 -1.51379e+04 -1.23641e+05 3.05284e+04 -9.31125e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 1.50454e+01 2.03388e-04 DD step 39339999 load imb.: force 4.0% Step Time Lambda 39340000 786800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14312e+03 1.19696e+04 2.75923e+01 4.39749e+01 -9.01296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31223e+04 -1.48502e+04 -1.22918e+05 3.07582e+04 -9.21596e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 -3.47719e+01 1.89235e-04 DD step 39344999 load imb.: force 3.7% Step Time Lambda 39345000 786900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15415e+03 1.18853e+04 6.39585e+00 7.76842e+01 -8.97064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40410e+04 -1.50065e+04 -1.23630e+05 3.06210e+04 -9.30093e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 -9.68304e+01 2.04956e-04 DD step 39349999 load imb.: force 2.4% Step Time Lambda 39350000 787000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25194e+03 1.19084e+04 2.15936e+01 5.42876e+01 -9.00940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39180e+04 -1.51198e+04 -1.23896e+05 3.04168e+04 -9.34789e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 -1.60769e+01 1.99358e-04 DD step 39354999 load imb.: force 1.8% Step Time Lambda 39355000 787100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05643e+03 1.19498e+04 2.80214e+01 3.50530e+01 -8.93285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43424e+04 -1.50394e+04 -1.23641e+05 3.06043e+04 -9.30367e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 -2.30255e+01 2.05858e-04 DD step 39359999 load imb.: force 2.5% Step Time Lambda 39360000 787200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94403e+03 1.18692e+04 6.85203e+00 6.94133e+01 -8.92276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34973e+04 -1.50105e+04 -1.22846e+05 3.06186e+04 -9.22273e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -8.29228e+00 1.97873e-04 DD step 39364999 load imb.: force 2.4% Step Time Lambda 39365000 787300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06307e+03 1.16805e+04 1.63749e+01 4.89434e+01 -8.95232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40238e+04 -1.49082e+04 -1.23646e+05 3.10974e+04 -9.25489e+04 Temperature Pressure (bar) Constr. rmsd 3.04571e+02 4.98558e+01 1.89863e-04 DD step 39369999 load imb.: force 2.4% Step Time Lambda 39370000 787400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04903e+03 1.19655e+04 1.91526e+01 5.42907e+01 -8.90963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.49558e+04 -1.23168e+05 3.08656e+04 -9.23024e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 4.87378e+01 1.95755e-04 DD step 39374999 load imb.: force 2.0% Step Time Lambda 39375000 787500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02684e+03 1.18926e+04 1.40493e+01 4.04008e+01 -8.92975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40736e+04 -1.50198e+04 -1.23417e+05 3.09930e+04 -9.24240e+04 Temperature Pressure (bar) Constr. rmsd 3.03548e+02 3.54326e+01 2.04819e-04 DD step 39379999 load imb.: force 4.7% Step Time Lambda 39380000 787600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08256e+03 1.19033e+04 9.05853e+00 4.13637e+01 -8.92816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43289e+04 -1.51688e+04 -1.23743e+05 3.06522e+04 -9.30907e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 2.78539e+01 1.92935e-04 DD step 39384999 load imb.: force 3.9% Step Time Lambda 39385000 787700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95558e+03 1.17286e+04 1.42216e+01 4.40658e+01 -8.92700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29963e+04 -1.49199e+04 -1.22444e+05 3.09565e+04 -9.14872e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 -8.67585e+01 2.02449e-04 DD step 39389999 load imb.: force 4.6% Step Time Lambda 39390000 787800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17639e+03 1.17856e+04 1.52091e+01 4.79232e+01 -8.95010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35677e+04 -1.48869e+04 -1.22930e+05 3.06621e+04 -9.22684e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -1.93687e+01 1.90157e-04 DD step 39394999 load imb.: force 2.0% Step Time Lambda 39395000 787900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19875e+03 1.19326e+04 1.45030e+01 6.20026e+01 -8.92542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39385e+04 -1.50014e+04 -1.22986e+05 3.07152e+04 -9.22710e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 1.34077e+02 1.88009e-04 DD step 39399999 load imb.: force 2.6% Step Time Lambda 39400000 788000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08870e+03 1.18630e+04 2.36533e+01 9.50943e+01 -8.96261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36479e+04 -1.50265e+04 -1.23230e+05 3.07399e+04 -9.24901e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 -1.84461e+01 1.94899e-04 DD step 39404999 load imb.: force 2.9% Step Time Lambda 39405000 788100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96339e+03 1.19417e+04 2.41688e+01 5.64669e+01 -8.97617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36929e+04 -1.51049e+04 -1.23574e+05 3.04762e+04 -9.30975e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 -2.07758e+00 1.96437e-04 DD step 39409999 load imb.: force 2.9% Step Time Lambda 39410000 788200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11590e+03 1.18135e+04 1.37540e+01 5.23282e+01 -8.95015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34436e+04 -1.50589e+04 -1.23009e+05 3.04684e+04 -9.25402e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 -6.32139e+01 2.08008e-04 DD step 39414999 load imb.: force 1.5% Step Time Lambda 39415000 788300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18347e+03 1.21401e+04 1.78542e+01 8.14659e+01 -8.95162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.51067e+04 -1.23828e+05 3.07134e+04 -9.31145e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 -1.24613e+02 2.04216e-04 DD step 39419999 load imb.: force 1.5% Step Time Lambda 39420000 788400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04778e+03 1.16828e+04 2.51022e+01 5.86089e+01 -8.94172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33706e+04 -1.48349e+04 -1.22808e+05 3.07204e+04 -9.20880e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 1.20060e+01 1.88515e-04 DD step 39424999 load imb.: force 3.7% Step Time Lambda 39425000 788500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15576e+03 1.17618e+04 1.63747e+01 4.93237e+01 -8.96320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39389e+04 -1.49601e+04 -1.23548e+05 3.06303e+04 -9.29174e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -4.09600e+01 2.03974e-04 DD step 39429999 load imb.: force 1.8% Step Time Lambda 39430000 788600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98699e+03 1.19246e+04 1.92201e+01 6.07257e+01 -8.89493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46008e+04 -1.49251e+04 -1.23484e+05 3.07010e+04 -9.27826e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 1.20071e+02 1.98482e-04 DD step 39434999 load imb.: force 1.5% Step Time Lambda 39435000 788700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05162e+03 1.19964e+04 3.85591e+01 5.87603e+01 -8.90199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38627e+04 -1.50860e+04 -1.22823e+05 3.09275e+04 -9.18956e+04 Temperature Pressure (bar) Constr. rmsd 3.02908e+02 9.18677e+01 2.15862e-04 DD step 39439999 load imb.: force 2.8% Step Time Lambda 39440000 788800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26296e+03 1.18307e+04 2.10516e+01 4.62060e+01 -8.97188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40797e+04 -1.50266e+04 -1.23664e+05 3.05488e+04 -9.31154e+04 Temperature Pressure (bar) Constr. rmsd 2.99199e+02 2.25306e+01 1.80807e-04 DD step 39444999 load imb.: force 2.0% Step Time Lambda 39445000 788900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12853e+03 1.17388e+04 8.63380e+00 5.79794e+01 -8.96112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39450e+04 -1.49210e+04 -1.23543e+05 3.06053e+04 -9.29379e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 6.93160e+01 1.92542e-04 DD step 39449999 load imb.: force 1.6% Step Time Lambda 39450000 789000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06345e+03 1.19865e+04 5.67692e+00 2.96707e+01 -8.92229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40663e+04 -1.49992e+04 -1.23203e+05 3.06214e+04 -9.25817e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 2.60866e+01 1.98951e-04 DD step 39454999 load imb.: force 2.5% Step Time Lambda 39455000 789100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11204e+03 1.18918e+04 1.98715e+01 3.30353e+01 -8.95526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44461e+04 -1.51473e+04 -1.24089e+05 3.10994e+04 -9.29899e+04 Temperature Pressure (bar) Constr. rmsd 3.04591e+02 -5.04841e+01 2.15872e-04 DD step 39459999 load imb.: force 2.1% Step Time Lambda 39460000 789200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25254e+03 1.17625e+04 1.13907e+01 6.57412e+01 -8.91710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41781e+04 -1.50182e+04 -1.23275e+05 3.07769e+04 -9.24984e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 -5.39246e+01 2.09497e-04 DD step 39464999 load imb.: force 3.2% Step Time Lambda 39465000 789300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73475e+03 1.17432e+04 2.90249e+01 7.57759e+01 -8.90881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38081e+04 -1.49346e+04 -1.23248e+05 3.03092e+04 -9.29389e+04 Temperature Pressure (bar) Constr. rmsd 2.96852e+02 -3.87068e+01 2.05117e-04 DD step 39469999 load imb.: force 2.1% Step Time Lambda 39470000 789400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93994e+03 1.17144e+04 1.11889e+01 7.53879e+01 -8.94945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41125e+04 -1.50474e+04 -1.23913e+05 3.05258e+04 -9.33876e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 -1.45144e+01 2.04390e-04 DD step 39474999 load imb.: force 2.0% Step Time Lambda 39475000 789500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21488e+03 1.20378e+04 2.82830e+01 6.89653e+01 -8.92686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37960e+04 -1.50710e+04 -1.22786e+05 3.07850e+04 -9.20006e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 6.02571e+01 1.90078e-04 DD step 39479999 load imb.: force 2.3% Step Time Lambda 39480000 789600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04090e+03 1.16907e+04 8.39126e+00 4.91344e+01 -8.94070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41317e+04 -1.49232e+04 -1.23673e+05 3.06810e+04 -9.29916e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 -3.59987e+01 2.07542e-04 DD step 39484999 load imb.: force 3.1% Step Time Lambda 39485000 789700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97339e+03 1.19713e+04 1.56827e+01 8.27817e+01 -8.97037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37065e+04 -1.49847e+04 -1.23352e+05 3.03433e+04 -9.30084e+04 Temperature Pressure (bar) Constr. rmsd 2.97185e+02 -2.19940e+00 1.90444e-04 DD step 39489999 load imb.: force 2.9% Step Time Lambda 39490000 789800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97857e+03 1.18378e+04 1.98516e+01 3.59636e+01 -8.93265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35856e+04 -1.50659e+04 -1.23106e+05 3.06578e+04 -9.24480e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -4.38963e+01 2.10040e-04 DD step 39494999 load imb.: force 0.8% Step Time Lambda 39495000 789900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96350e+03 1.19776e+04 1.68040e+01 6.33762e+01 -8.96688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38442e+04 -1.49899e+04 -1.23482e+05 3.06856e+04 -9.27961e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -2.90754e+01 2.12651e-04 DD step 39499999 load imb.: force 3.5% Step Time Lambda 39500000 790000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11087e+03 1.20488e+04 2.01989e+01 7.41589e+01 -8.92484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39389e+04 -1.49914e+04 -1.22925e+05 3.08850e+04 -9.20397e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 2.06546e+01 2.06801e-04 DD step 39504999 load imb.: force 2.8% Step Time Lambda 39505000 790100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86868e+03 1.17337e+04 1.00509e+01 8.27301e+01 -8.89413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35052e+04 -1.49160e+04 -1.22667e+05 3.08912e+04 -9.17761e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 -7.41439e+01 1.97941e-04 DD step 39509999 load imb.: force 2.7% Step Time Lambda 39510000 790200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15438e+03 1.19721e+04 1.34908e+01 7.10732e+01 -8.93302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.50576e+04 -1.23145e+05 3.07791e+04 -9.23660e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 -3.86301e+00 2.11624e-04 DD step 39514999 load imb.: force 3.4% Step Time Lambda 39515000 790300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05410e+03 1.17205e+04 1.80935e+01 9.48854e+01 -8.87735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37647e+04 -1.49224e+04 -1.22573e+05 3.02323e+04 -9.23406e+04 Temperature Pressure (bar) Constr. rmsd 2.96098e+02 -6.59738e+00 1.97452e-04 DD step 39519999 load imb.: force 1.6% Step Time Lambda 39520000 790400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98676e+03 1.20275e+04 3.03487e+01 5.10753e+01 -8.98136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38962e+04 -1.51002e+04 -1.23714e+05 3.06985e+04 -9.30159e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -2.28552e+01 1.95528e-04 DD step 39524999 load imb.: force 3.1% Step Time Lambda 39525000 790500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11196e+03 1.17979e+04 2.56367e+01 7.14090e+01 -8.91090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37655e+04 -1.48934e+04 -1.22761e+05 3.06513e+04 -9.21098e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 1.91712e+01 1.94179e-04 DD step 39529999 load imb.: force 1.4% Step Time Lambda 39530000 790600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89779e+03 1.18737e+04 1.71530e+01 4.38212e+01 -8.95768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.49255e+04 -1.23552e+05 3.07211e+04 -9.28308e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 2.18286e+01 1.98444e-04 Writing checkpoint, step 39532040 at Sun Mar 8 18:34:23 2015 DD step 39534999 load imb.: force 3.3% Step Time Lambda 39535000 790700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01765e+03 1.17378e+04 1.26478e+01 6.61887e+01 -8.98643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38012e+04 -1.48810e+04 -1.23712e+05 3.05575e+04 -9.31547e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -2.20579e+01 2.10921e-04 DD step 39539999 load imb.: force 3.8% Step Time Lambda 39540000 790800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23435e+03 1.18718e+04 9.97681e+00 5.17543e+01 -8.90248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40177e+04 -1.49687e+04 -1.22843e+05 3.06184e+04 -9.22249e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 1.05878e+02 1.92975e-04 DD step 39544999 load imb.: force 1.3% Step Time Lambda 39545000 790900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00394e+03 1.19375e+04 1.83482e+01 4.48440e+01 -8.95872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41122e+04 -1.49255e+04 -1.23620e+05 3.10484e+04 -9.25719e+04 Temperature Pressure (bar) Constr. rmsd 3.04091e+02 -4.09078e+01 1.99316e-04 DD step 39549999 load imb.: force 2.7% Step Time Lambda 39550000 791000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95600e+03 1.19301e+04 6.32912e+00 6.16063e+01 -8.98974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43550e+04 -1.50032e+04 -1.24301e+05 3.06998e+04 -9.36016e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 -3.44205e+01 1.90335e-04 DD step 39554999 load imb.: force 3.1% Step Time Lambda 39555000 791100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04433e+03 1.18310e+04 3.21251e+01 5.74931e+01 -8.93300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39034e+04 -1.50028e+04 -1.23271e+05 3.01550e+04 -9.31162e+04 Temperature Pressure (bar) Constr. rmsd 2.95341e+02 -7.47893e+01 1.88789e-04 DD step 39559999 load imb.: force 2.5% Step Time Lambda 39560000 791200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11267e+03 1.17262e+04 1.68087e+01 6.79153e+01 -8.96089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37825e+04 -1.49803e+04 -1.23448e+05 3.06377e+04 -9.28104e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 -7.98531e+01 2.06213e-04 DD step 39564999 load imb.: force 4.2% Step Time Lambda 39565000 791300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19513e+03 1.20214e+04 1.81394e+01 8.40383e+01 -8.93151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38477e+04 -1.52058e+04 -1.23050e+05 3.05366e+04 -9.25133e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 2.55915e+01 1.92667e-04 DD step 39569999 load imb.: force 2.9% Step Time Lambda 39570000 791400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26157e+03 1.17709e+04 1.62330e+01 6.07315e+01 -8.89495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37761e+04 -1.50643e+04 -1.22680e+05 3.06459e+04 -9.20346e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 1.38030e+02 1.94361e-04 DD step 39574999 load imb.: force 2.7% Step Time Lambda 39575000 791500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11141e+03 1.20159e+04 2.27355e+01 5.31281e+01 -8.96715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38183e+04 -1.49290e+04 -1.23216e+05 3.05705e+04 -9.26452e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 -7.41964e+01 1.89218e-04 DD step 39579999 load imb.: force 3.7% Step Time Lambda 39580000 791600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01750e+03 1.19320e+04 2.01375e+01 5.29771e+01 -8.92654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45586e+04 -1.50553e+04 -1.23857e+05 3.09051e+04 -9.29516e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 -4.10910e+00 1.95702e-04 DD step 39584999 load imb.: force 1.7% Step Time Lambda 39585000 791700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06174e+03 1.21126e+04 5.93630e+00 5.52957e+01 -8.91403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40811e+04 -1.51271e+04 -1.23113e+05 3.10976e+04 -9.20154e+04 Temperature Pressure (bar) Constr. rmsd 3.04573e+02 -2.11782e+01 1.94170e-04 DD step 39589999 load imb.: force 4.8% Step Time Lambda 39590000 791800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06354e+03 1.19162e+04 1.52631e+01 8.14269e+01 -8.89492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38723e+04 -1.49848e+04 -1.22730e+05 3.02328e+04 -9.24971e+04 Temperature Pressure (bar) Constr. rmsd 2.96103e+02 1.79484e+01 1.87464e-04 DD step 39594999 load imb.: force 4.7% Step Time Lambda 39595000 791900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90129e+03 1.18371e+04 1.57218e+01 6.80992e+01 -8.94162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33824e+04 -1.48558e+04 -1.22832e+05 3.04203e+04 -9.24120e+04 Temperature Pressure (bar) Constr. rmsd 2.97940e+02 2.09208e+01 1.98927e-04 DD step 39599999 load imb.: force 2.7% Step Time Lambda 39600000 792000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01237e+03 1.18336e+04 8.05233e+00 5.58937e+01 -8.89310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42007e+04 -1.50191e+04 -1.23241e+05 3.07291e+04 -9.25119e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 -1.62245e+01 2.00787e-04 DD step 39604999 load imb.: force 2.4% Step Time Lambda 39605000 792100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09185e+03 1.17914e+04 2.41882e+01 8.45424e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41962e+04 -1.50164e+04 -1.23543e+05 3.07704e+04 -9.27721e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 -8.97292e+01 1.97948e-04 DD step 39609999 load imb.: force 0.9% Step Time Lambda 39610000 792200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03559e+03 1.18060e+04 1.47907e+01 5.97070e+01 -8.90520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40280e+04 -1.49495e+04 -1.23113e+05 3.08820e+04 -9.22315e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 3.46468e+01 1.86888e-04 DD step 39614999 load imb.: force 2.7% Step Time Lambda 39615000 792300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12862e+03 1.20417e+04 6.84891e+00 4.70086e+01 -8.93998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47192e+04 -1.52459e+04 -1.24141e+05 2.99368e+04 -9.42040e+04 Temperature Pressure (bar) Constr. rmsd 2.93204e+02 -1.83617e+01 1.86411e-04 DD step 39619999 load imb.: force 2.2% Step Time Lambda 39620000 792400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95663e+03 1.20128e+04 1.36776e+01 5.90410e+01 -8.99431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38032e+04 -1.50846e+04 -1.23789e+05 3.04799e+04 -9.33089e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 -1.22187e+02 1.97457e-04 DD step 39624999 load imb.: force 3.3% Step Time Lambda 39625000 792500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09209e+03 1.20117e+04 2.46065e+01 5.24773e+01 -8.90752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45925e+04 -1.52128e+04 -1.23700e+05 3.05287e+04 -9.31709e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 1.29775e+01 1.95775e-04 DD step 39629999 load imb.: force 3.0% Step Time Lambda 39630000 792600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88658e+03 1.18031e+04 1.92652e+01 5.71985e+01 -8.94979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41741e+04 -1.49942e+04 -1.23900e+05 3.04715e+04 -9.34286e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 4.12441e+01 1.95638e-04 DD step 39634999 load imb.: force 3.5% Step Time Lambda 39635000 792700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93295e+03 1.20804e+04 2.06984e+01 6.43301e+01 -8.87259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43364e+04 -1.50534e+04 -1.23017e+05 3.07962e+04 -9.22211e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 -6.35937e+01 1.94045e-04 DD step 39639999 load imb.: force 2.6% Step Time Lambda 39640000 792800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34629e+03 1.20031e+04 2.69902e+01 7.59176e+01 -8.89602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49248e+04 -1.52386e+04 -1.23671e+05 3.05364e+04 -9.31349e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 1.31529e+01 1.86535e-04 DD step 39644999 load imb.: force 2.3% Step Time Lambda 39645000 792900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90878e+03 1.20309e+04 1.70746e+01 3.94279e+01 -8.88754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38486e+04 -1.48827e+04 -1.22611e+05 3.08062e+04 -9.18043e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 4.28302e+01 2.04886e-04 DD step 39649999 load imb.: force 1.2% Step Time Lambda 39650000 793000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20038e+03 1.16764e+04 1.77101e+01 5.71687e+01 -8.91850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36792e+04 -1.49797e+04 -1.22892e+05 3.04875e+04 -9.24048e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 9.78917e+01 2.03177e-04 DD step 39654999 load imb.: force 1.6% Step Time Lambda 39655000 793100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11628e+03 1.19544e+04 2.53510e+01 7.06708e+01 -8.92888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41898e+04 -1.51048e+04 -1.23417e+05 3.09814e+04 -9.24352e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 9.15160e+01 2.10650e-04 DD step 39659999 load imb.: force 3.4% Step Time Lambda 39660000 793200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04582e+03 1.17765e+04 2.04554e+01 6.38157e+01 -8.99225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31821e+04 -1.50315e+04 -1.23229e+05 3.10101e+04 -9.22194e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 -4.95198e+01 1.90758e-04 DD step 39664999 load imb.: force 2.7% Step Time Lambda 39665000 793300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06352e+03 1.16622e+04 2.04608e+01 5.65303e+01 -8.89362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42776e+04 -1.49127e+04 -1.23324e+05 3.07779e+04 -9.25458e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 5.28608e+01 2.02192e-04 DD step 39669999 load imb.: force 1.7% Step Time Lambda 39670000 793400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13047e+03 1.17927e+04 1.97107e+01 4.66679e+01 -8.89373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33018e+04 -1.49463e+04 -1.22196e+05 3.01964e+04 -9.19995e+04 Temperature Pressure (bar) Constr. rmsd 2.95747e+02 -1.13907e+01 2.01038e-04 DD step 39674999 load imb.: force 1.7% Step Time Lambda 39675000 793500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11324e+03 1.18882e+04 2.20803e+01 5.36089e+01 -8.92707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38155e+04 -1.50625e+04 -1.23072e+05 3.04421e+04 -9.26295e+04 Temperature Pressure (bar) Constr. rmsd 2.98153e+02 -2.89008e+01 1.87895e-04 DD step 39679999 load imb.: force 2.4% Step Time Lambda 39680000 793600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00426e+03 1.18557e+04 4.10472e+01 6.30855e+01 -8.92838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43143e+04 -1.49847e+04 -1.23619e+05 3.08636e+04 -9.27552e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 1.72505e+02 1.95393e-04 DD step 39684999 load imb.: force 2.9% Step Time Lambda 39685000 793700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07247e+03 1.19466e+04 1.54383e+01 3.70823e+01 -8.91890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38487e+04 -1.50043e+04 -1.22970e+05 3.06319e+04 -9.23385e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 1.41109e+01 1.91394e-04 DD step 39689999 load imb.: force 2.5% Step Time Lambda 39690000 793800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15218e+03 1.20946e+04 2.20403e+01 8.49779e+01 -9.01160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43007e+04 -1.52229e+04 -1.24286e+05 3.07333e+04 -9.35525e+04 Temperature Pressure (bar) Constr. rmsd 3.01005e+02 -3.00068e+01 2.00426e-04 DD step 39694999 load imb.: force 3.5% Step Time Lambda 39695000 793900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08055e+03 1.19409e+04 2.67047e+01 6.01815e+01 -8.92372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40968e+04 -1.49639e+04 -1.23190e+05 3.08190e+04 -9.23705e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 4.60565e+01 1.92101e-04 DD step 39699999 load imb.: force 2.7% Step Time Lambda 39700000 794000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07486e+03 1.18580e+04 2.27785e+01 6.35919e+01 -8.79069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41304e+04 -1.49949e+04 -1.22013e+05 3.03985e+04 -9.16145e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 8.81762e+01 2.02105e-04 DD step 39704999 load imb.: force 3.2% Step Time Lambda 39705000 794100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01594e+03 1.20612e+04 2.79379e+01 6.73587e+01 -8.90050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43314e+04 -1.50808e+04 -1.23245e+05 3.05174e+04 -9.27273e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 3.42848e+01 1.92436e-04 DD step 39709999 load imb.: force 3.8% Step Time Lambda 39710000 794200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96452e+03 1.19004e+04 1.00733e+01 6.74701e+01 -8.91350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33784e+04 -1.48826e+04 -1.22454e+05 3.06448e+04 -9.18088e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 3.48351e+01 1.94340e-04 DD step 39714999 load imb.: force 2.9% Step Time Lambda 39715000 794300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13693e+03 1.18462e+04 2.40042e+01 5.28772e+01 -8.94619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37759e+04 -1.49143e+04 -1.23092e+05 3.01447e+04 -9.29474e+04 Temperature Pressure (bar) Constr. rmsd 2.95240e+02 -3.67869e+01 1.85394e-04 DD step 39719999 load imb.: force 4.7% Step Time Lambda 39720000 794400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17581e+03 1.20273e+04 1.09401e+01 5.57786e+01 -8.97647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43220e+04 -1.50732e+04 -1.23890e+05 3.04027e+04 -9.34872e+04 Temperature Pressure (bar) Constr. rmsd 2.97768e+02 8.52779e+01 1.81800e-04 DD step 39724999 load imb.: force 2.0% Step Time Lambda 39725000 794500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03971e+03 1.19959e+04 1.52772e+01 5.42016e+01 -8.89919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46542e+04 -1.51205e+04 -1.23662e+05 3.05801e+04 -9.30814e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 1.42022e+01 1.81753e-04 DD step 39729999 load imb.: force 2.6% Step Time Lambda 39730000 794600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25726e+03 1.17404e+04 8.86823e+00 4.88071e+01 -8.96861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37848e+04 -1.50376e+04 -1.23453e+05 3.08629e+04 -9.25902e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -1.02770e+01 2.03364e-04 Writing checkpoint, step 39731655 at Sun Mar 8 18:49:23 2015 DD step 39734999 load imb.: force 3.9% Step Time Lambda 39735000 794700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90823e+03 1.20106e+04 2.62577e+01 6.99911e+01 -8.90646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33587e+04 -1.49265e+04 -1.22335e+05 3.02995e+04 -9.20352e+04 Temperature Pressure (bar) Constr. rmsd 2.96757e+02 -4.07914e+01 1.94043e-04 DD step 39739999 load imb.: force 2.9% Step Time Lambda 39740000 794800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82164e+03 1.20463e+04 1.61816e+01 5.62290e+01 -8.96550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42329e+04 -1.50379e+04 -1.23985e+05 3.03256e+04 -9.36598e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 -1.76130e+01 1.87514e-04 DD step 39744999 load imb.: force 2.1% Step Time Lambda 39745000 794900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19099e+03 1.16125e+04 1.39162e+01 4.95696e+01 -8.93412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35655e+04 -1.49307e+04 -1.22970e+05 3.05390e+04 -9.24314e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 5.05921e+01 1.97242e-04 DD step 39749999 load imb.: force 2.8% Step Time Lambda 39750000 795000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17524e+03 1.19240e+04 3.41569e+01 5.72269e+01 -8.96297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36595e+04 -1.50803e+04 -1.23179e+05 3.02116e+04 -9.29672e+04 Temperature Pressure (bar) Constr. rmsd 2.95896e+02 -8.16865e+01 2.08905e-04 DD step 39754999 load imb.: force 3.1% Step Time Lambda 39755000 795100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97299e+03 1.18951e+04 1.40112e+01 5.15091e+01 -8.88159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.50581e+04 -1.23710e+05 3.04177e+04 -9.32925e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 9.09597e+00 2.03268e-04 DD step 39759999 load imb.: force 4.1% Step Time Lambda 39760000 795200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03436e+03 1.20702e+04 1.69413e+01 5.28920e+01 -8.91460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43250e+04 -1.51762e+04 -1.23473e+05 3.08615e+04 -9.26111e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -6.23068e+00 2.02845e-04 DD step 39764999 load imb.: force 3.4% Step Time Lambda 39765000 795300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87877e+03 1.18173e+04 1.99195e+01 8.79663e+01 -8.89607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34028e+04 -1.49458e+04 -1.22505e+05 3.07475e+04 -9.17577e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 3.34745e+01 1.94524e-04 DD step 39769999 load imb.: force 3.2% Step Time Lambda 39770000 795400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01072e+03 1.17843e+04 1.38239e+01 5.88231e+01 -8.96255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37858e+04 -1.48415e+04 -1.23385e+05 3.09645e+04 -9.24207e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 6.31795e+01 2.06962e-04 DD step 39774999 load imb.: force 2.5% Step Time Lambda 39775000 795500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06757e+03 1.18886e+04 2.58575e+01 4.87272e+01 -8.89189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42698e+04 -1.50670e+04 -1.23225e+05 3.08849e+04 -9.23401e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 2.99618e+00 1.97019e-04 DD step 39779999 load imb.: force 2.1% Step Time Lambda 39780000 795600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18314e+03 1.19021e+04 1.41994e+01 4.74956e+01 -8.88074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.52221e+04 -1.23598e+05 3.06465e+04 -9.29518e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 9.37296e+01 2.03387e-04 DD step 39784999 load imb.: force 2.8% Step Time Lambda 39785000 795700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96854e+03 1.20180e+04 2.04301e+01 5.12090e+01 -8.95217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39870e+04 -1.50952e+04 -1.23546e+05 3.01372e+04 -9.34085e+04 Temperature Pressure (bar) Constr. rmsd 2.95167e+02 -5.74712e+01 1.82914e-04 DD step 39789999 load imb.: force 2.6% Step Time Lambda 39790000 795800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91724e+03 1.18496e+04 2.54457e+01 5.74349e+01 -8.94351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37962e+04 -1.50789e+04 -1.23461e+05 2.98548e+04 -9.36057e+04 Temperature Pressure (bar) Constr. rmsd 2.92401e+02 -2.13022e+01 1.90008e-04 DD step 39794999 load imb.: force 4.1% Step Time Lambda 39795000 795900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17565e+03 1.17744e+04 1.81295e+01 5.08574e+01 -8.96313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33823e+04 -1.50843e+04 -1.23079e+05 3.02710e+04 -9.28079e+04 Temperature Pressure (bar) Constr. rmsd 2.96478e+02 -1.01187e+01 2.05401e-04 DD step 39799999 load imb.: force 2.8% Step Time Lambda 39800000 796000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20947e+03 1.17558e+04 3.22217e+01 4.07209e+01 -8.98164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34989e+04 -1.48885e+04 -1.23166e+05 3.07434e+04 -9.24222e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 5.32937e+00 2.02493e-04 DD step 39804999 load imb.: force 5.0% Step Time Lambda 39805000 796100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08341e+03 1.15089e+04 3.56388e+01 7.12569e+01 -8.99263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38414e+04 -1.48092e+04 -1.23878e+05 3.02274e+04 -9.36502e+04 Temperature Pressure (bar) Constr. rmsd 2.96051e+02 1.11817e+02 2.12255e-04 DD step 39809999 load imb.: force 2.2% Step Time Lambda 39810000 796200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86681e+03 1.18242e+04 1.44291e+01 6.55600e+01 -8.97119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43632e+04 -1.48930e+04 -1.24197e+05 3.09041e+04 -9.32930e+04 Temperature Pressure (bar) Constr. rmsd 3.02678e+02 4.07498e+01 1.98447e-04 DD step 39814999 load imb.: force 2.2% Step Time Lambda 39815000 796300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03351e+03 1.19449e+04 3.08344e+01 3.91352e+01 -8.93999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42886e+04 -1.50648e+04 -1.23705e+05 3.08876e+04 -9.28173e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 5.42759e+01 1.94133e-04 DD step 39819999 load imb.: force 3.0% Step Time Lambda 39820000 796400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99924e+03 1.20040e+04 2.67356e+01 6.18554e+01 -8.94948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41358e+04 -1.51799e+04 -1.23719e+05 3.07926e+04 -9.29261e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 9.33129e+01 1.97652e-04 DD step 39824999 load imb.: force 3.2% Step Time Lambda 39825000 796500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91586e+03 1.17875e+04 1.60227e+01 7.45068e+01 -8.91028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38713e+04 -1.48805e+04 -1.23061e+05 3.13125e+04 -9.17482e+04 Temperature Pressure (bar) Constr. rmsd 3.06678e+02 6.57564e+01 2.01170e-04 DD step 39829999 load imb.: force 5.3% Step Time Lambda 39830000 796600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23405e+03 1.18914e+04 1.84187e+01 6.50295e+01 -8.94122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38896e+04 -1.50707e+04 -1.23164e+05 3.08087e+04 -9.23549e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 5.10323e+01 1.88836e-04 DD step 39834999 load imb.: force 2.2% Step Time Lambda 39835000 796700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94417e+03 1.17445e+04 1.51573e+01 5.45218e+01 -8.91949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35191e+04 -1.48646e+04 -1.22820e+05 3.08358e+04 -9.19844e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 -7.19571e+01 1.89312e-04 DD step 39839999 load imb.: force 2.7% Step Time Lambda 39840000 796800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98236e+03 1.19427e+04 2.49738e+01 7.79028e+01 -8.94699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44141e+04 -1.50611e+04 -1.23917e+05 3.03694e+04 -9.35477e+04 Temperature Pressure (bar) Constr. rmsd 2.97442e+02 3.18940e+00 1.89510e-04 DD step 39844999 load imb.: force 4.0% Step Time Lambda 39845000 796900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95667e+03 1.17505e+04 9.22511e+00 6.99380e+01 -8.91173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38715e+04 -1.50069e+04 -1.23209e+05 3.05661e+04 -9.26434e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 -4.48570e+01 2.01316e-04 DD step 39849999 load imb.: force 2.6% Step Time Lambda 39850000 797000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17295e+03 1.17163e+04 7.01091e+00 6.06415e+01 -8.98581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41325e+04 -1.50209e+04 -1.24055e+05 3.04475e+04 -9.36071e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 5.23827e+01 1.89900e-04 DD step 39854999 load imb.: force 2.2% Step Time Lambda 39855000 797100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14983e+03 1.17013e+04 1.15781e+01 5.77306e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33993e+04 -1.49505e+04 -1.22715e+05 3.05640e+04 -9.21508e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 6.19079e+01 2.03610e-04 DD step 39859999 load imb.: force 3.1% Step Time Lambda 39860000 797200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08188e+03 1.16753e+04 8.85362e+00 8.75883e+01 -8.90870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33678e+04 -1.50770e+04 -1.22678e+05 3.03470e+04 -9.23311e+04 Temperature Pressure (bar) Constr. rmsd 2.97222e+02 -8.19969e+01 1.93009e-04 DD step 39864999 load imb.: force 2.7% Step Time Lambda 39865000 797300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91694e+03 1.15255e+04 8.88043e+00 4.87556e+01 -8.98812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.25764e+04 -1.47684e+04 -1.22726e+05 3.09412e+04 -9.17848e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 -6.73345e+00 1.99168e-04 DD step 39869999 load imb.: force 3.9% Step Time Lambda 39870000 797400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27825e+03 1.19113e+04 2.16841e+01 6.98394e+01 -8.96211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44091e+04 -1.51510e+04 -1.23900e+05 3.01069e+04 -9.37932e+04 Temperature Pressure (bar) Constr. rmsd 2.94870e+02 -6.78500e+01 1.92274e-04 DD step 39874999 load imb.: force 2.4% Step Time Lambda 39875000 797500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07074e+03 1.18971e+04 1.05173e+01 8.69771e+01 -8.92976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36723e+04 -1.49642e+04 -1.22869e+05 3.05215e+04 -9.23473e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 -2.84918e+00 1.91304e-04 DD step 39879999 load imb.: force 3.5% Step Time Lambda 39880000 797600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29124e+03 1.21148e+04 1.15885e+01 4.12920e+01 -8.93365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42940e+04 -1.51225e+04 -1.23294e+05 3.02002e+04 -9.30938e+04 Temperature Pressure (bar) Constr. rmsd 2.95784e+02 -5.22999e+01 1.88890e-04 DD step 39884999 load imb.: force 1.9% Step Time Lambda 39885000 797700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30661e+03 1.17385e+04 1.95177e+01 4.48550e+01 -8.96436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36223e+04 -1.48861e+04 -1.23043e+05 3.12102e+04 -9.18323e+04 Temperature Pressure (bar) Constr. rmsd 3.05676e+02 5.81624e+01 2.00946e-04 DD step 39889999 load imb.: force 3.3% Step Time Lambda 39890000 797800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13638e+03 1.18206e+04 1.23713e+01 6.01206e+01 -8.93449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36704e+04 -1.50889e+04 -1.23075e+05 3.04877e+04 -9.25870e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 1.00144e+02 1.90407e-04 DD step 39894999 load imb.: force 2.1% Step Time Lambda 39895000 797900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98533e+03 1.18879e+04 1.97632e+01 7.43451e+01 -8.95349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41778e+04 -1.50454e+04 -1.23791e+05 3.01881e+04 -9.36026e+04 Temperature Pressure (bar) Constr. rmsd 2.95666e+02 6.36232e+01 1.95839e-04 DD step 39899999 load imb.: force 2.6% Step Time Lambda 39900000 798000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88064e+03 1.19166e+04 2.28671e+01 7.58635e+01 -8.91234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43603e+04 -1.48995e+04 -1.23487e+05 3.06777e+04 -9.28095e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 6.57840e+01 1.99233e-04 DD step 39904999 load imb.: force 2.1% Step Time Lambda 39905000 798100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98390e+03 1.17889e+04 1.11303e+01 8.03557e+01 -8.93571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43195e+04 -1.51115e+04 -1.23924e+05 3.09839e+04 -9.29399e+04 Temperature Pressure (bar) Constr. rmsd 3.03460e+02 -5.95403e+01 1.98689e-04 DD step 39909999 load imb.: force 2.7% Step Time Lambda 39910000 798200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03878e+03 1.20160e+04 1.50184e+01 4.30947e+01 -8.93659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.51112e+04 -1.23668e+05 3.05980e+04 -9.30697e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 2.26310e+01 1.90449e-04 DD step 39914999 load imb.: force 4.5% Step Time Lambda 39915000 798300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22469e+03 1.19084e+04 1.66031e+01 4.14433e+01 -8.93075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39973e+04 -1.51209e+04 -1.23235e+05 3.09822e+04 -9.22523e+04 Temperature Pressure (bar) Constr. rmsd 3.03443e+02 3.11282e+01 1.97306e-04 DD step 39919999 load imb.: force 3.1% Step Time Lambda 39920000 798400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10523e+03 1.16783e+04 1.67456e+01 6.62847e+01 -8.99633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36378e+04 -1.48725e+04 -1.23607e+05 3.10499e+04 -9.25572e+04 Temperature Pressure (bar) Constr. rmsd 3.04106e+02 4.04408e+01 2.02723e-04 DD step 39924999 load imb.: force 2.1% Step Time Lambda 39925000 798500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99901e+03 1.18563e+04 1.77296e+01 6.23903e+01 -8.95162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43375e+04 -1.50677e+04 -1.23986e+05 3.05644e+04 -9.34217e+04 Temperature Pressure (bar) Constr. rmsd 2.99351e+02 1.12488e+02 1.99530e-04 DD step 39929999 load imb.: force 2.9% Step Time Lambda 39930000 798600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06979e+03 1.19501e+04 2.52593e+01 4.98210e+01 -8.91392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41640e+04 -1.51410e+04 -1.23349e+05 3.04288e+04 -9.29204e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 4.29458e+01 1.99044e-04 Writing checkpoint, step 39931045 at Sun Mar 8 19:04:23 2015 DD step 39934999 load imb.: force 3.5% Step Time Lambda 39935000 798700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02987e+03 1.18266e+04 1.26390e+01 6.20886e+01 -8.94088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.51009e+04 -1.23682e+05 3.06380e+04 -9.30438e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 9.76780e+01 2.07990e-04 DD step 39939999 load imb.: force 2.6% Step Time Lambda 39940000 798800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94438e+03 1.19090e+04 6.55700e+00 6.70656e+01 -8.94514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39224e+04 -1.49986e+04 -1.23445e+05 3.08479e+04 -9.25974e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 3.96573e+01 1.94271e-04 DD step 39944999 load imb.: force 3.3% Step Time Lambda 39945000 798900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04136e+03 1.20066e+04 2.73136e+01 7.06128e+01 -8.97374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38591e+04 -1.50512e+04 -1.23502e+05 3.04828e+04 -9.30191e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 1.92010e+01 1.95596e-04 DD step 39949999 load imb.: force 1.7% Step Time Lambda 39950000 799000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06210e+03 1.17915e+04 1.62740e+01 7.00406e+01 -8.98114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36370e+04 -1.50733e+04 -1.23582e+05 3.03932e+04 -9.31885e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 -7.24219e+01 1.89056e-04 DD step 39954999 load imb.: force 4.2% Step Time Lambda 39955000 799100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06342e+03 1.19243e+04 1.30210e+01 6.98359e+01 -8.90826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38044e+04 -1.49061e+04 -1.22723e+05 3.06679e+04 -9.20547e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 2.22672e+01 2.05397e-04 DD step 39959999 load imb.: force 1.5% Step Time Lambda 39960000 799200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17692e+03 1.19249e+04 2.41063e+01 6.20597e+01 -8.92752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36199e+04 -1.49455e+04 -1.22653e+05 3.04263e+04 -9.22264e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -1.43374e+01 2.00320e-04 DD step 39964999 load imb.: force 2.1% Step Time Lambda 39965000 799300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12561e+03 1.18961e+04 2.00353e+01 5.88204e+01 -8.95729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.51421e+04 -1.24196e+05 3.02596e+04 -9.39360e+04 Temperature Pressure (bar) Constr. rmsd 2.96366e+02 -5.71130e+01 1.87892e-04 DD step 39969999 load imb.: force 2.5% Step Time Lambda 39970000 799400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95204e+03 1.17789e+04 2.15178e+01 5.31853e+01 -8.93337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.50009e+04 -1.23569e+05 3.02654e+04 -9.33033e+04 Temperature Pressure (bar) Constr. rmsd 2.96422e+02 3.92703e+01 1.94302e-04 DD step 39974999 load imb.: force 3.0% Step Time Lambda 39975000 799500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06613e+03 1.19463e+04 9.99459e+00 6.56354e+01 -8.88965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39008e+04 -1.50461e+04 -1.22755e+05 3.02153e+04 -9.25400e+04 Temperature Pressure (bar) Constr. rmsd 2.95932e+02 -6.15510e+01 1.93650e-04 DD step 39979999 load imb.: force 3.1% Step Time Lambda 39980000 799600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94019e+03 1.17897e+04 2.68027e+01 4.60063e+01 -8.96396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32015e+04 -1.49279e+04 -1.22966e+05 3.03632e+04 -9.26031e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 -3.71189e+00 1.94826e-04 DD step 39984999 load imb.: force 2.8% Step Time Lambda 39985000 799700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21323e+03 1.18601e+04 2.00552e+01 6.17963e+01 -8.97117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39752e+04 -1.50072e+04 -1.23539e+05 3.03569e+04 -9.31820e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 3.45552e+01 1.90841e-04 DD step 39989999 load imb.: force 2.0% Step Time Lambda 39990000 799800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03625e+03 1.18102e+04 1.28290e+01 6.46217e+01 -8.92299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42840e+04 -1.50843e+04 -1.23674e+05 3.07503e+04 -9.29240e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 1.16621e+01 1.93609e-04 DD step 39994999 load imb.: force 4.9% Step Time Lambda 39995000 799900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15309e+03 1.20092e+04 2.26638e+01 6.71723e+01 -8.94038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43329e+04 -1.51198e+04 -1.23604e+05 3.03612e+04 -9.32432e+04 Temperature Pressure (bar) Constr. rmsd 2.97361e+02 3.17688e+01 1.93151e-04 DD step 39999999 load imb.: force 3.8% Step Time Lambda 40000000 800000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07336e+03 1.19201e+04 1.69992e+01 7.72608e+01 -8.95790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41215e+04 -1.50341e+04 -1.23647e+05 3.03670e+04 -9.32798e+04 Temperature Pressure (bar) Constr. rmsd 2.97418e+02 -5.40311e+01 2.03139e-04 DD step 40004999 load imb.: force 2.2% Step Time Lambda 40005000 800100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03208e+03 1.19685e+04 2.43127e+01 6.78743e+01 -8.90134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40334e+04 -1.51220e+04 -1.23076e+05 3.11389e+04 -9.19371e+04 Temperature Pressure (bar) Constr. rmsd 3.04977e+02 4.58333e+01 1.90714e-04 DD step 40009999 load imb.: force 2.9% Step Time Lambda 40010000 800200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99412e+03 1.19106e+04 1.73958e+01 6.83472e+01 -8.95443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32615e+04 -1.48617e+04 -1.22677e+05 3.06792e+04 -9.19977e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 -7.05162e+01 1.86351e-04 DD step 40014999 load imb.: force 2.4% Step Time Lambda 40015000 800300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27072e+03 1.17551e+04 1.09937e+01 5.47266e+01 -8.94835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35571e+04 -1.50276e+04 -1.22977e+05 3.09669e+04 -9.20096e+04 Temperature Pressure (bar) Constr. rmsd 3.03294e+02 5.43838e+01 2.03013e-04 DD step 40019999 load imb.: force 1.9% Step Time Lambda 40020000 800400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95534e+03 1.17513e+04 2.92369e+01 5.71927e+01 -8.91122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35563e+04 -1.50003e+04 -1.22876e+05 3.09395e+04 -9.19361e+04 Temperature Pressure (bar) Constr. rmsd 3.03025e+02 3.46921e+00 1.91742e-04 DD step 40024999 load imb.: force 3.6% Step Time Lambda 40025000 800500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97285e+03 1.19541e+04 9.34905e+00 5.72621e+01 -8.93592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38606e+04 -1.49630e+04 -1.23189e+05 3.06123e+04 -9.25769e+04 Temperature Pressure (bar) Constr. rmsd 2.99820e+02 1.41087e+01 2.06617e-04 DD step 40029999 load imb.: force 3.1% Step Time Lambda 40030000 800600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15656e+03 1.17931e+04 2.27182e+01 6.90671e+01 -8.88494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40063e+04 -1.50832e+04 -1.22897e+05 3.03079e+04 -9.25896e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 -9.80079e+00 1.96636e-04 DD step 40034999 load imb.: force 2.7% Step Time Lambda 40035000 800700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91708e+03 1.19110e+04 1.05476e+01 4.30228e+01 -8.95677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36322e+04 -1.50679e+04 -1.23386e+05 3.10455e+04 -9.23406e+04 Temperature Pressure (bar) Constr. rmsd 3.04063e+02 -8.09520e+01 1.92465e-04 DD step 40039999 load imb.: force 2.4% Step Time Lambda 40040000 800800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00312e+03 1.20822e+04 1.05294e+01 6.05980e+01 -8.92599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36908e+04 -1.50168e+04 -1.22811e+05 3.06827e+04 -9.21283e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 -1.00347e+02 1.98385e-04 DD step 40044999 load imb.: force 3.5% Step Time Lambda 40045000 800900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09508e+03 1.19283e+04 8.18230e+00 4.87776e+01 -8.91172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37667e+04 -1.51254e+04 -1.22929e+05 3.03642e+04 -9.25647e+04 Temperature Pressure (bar) Constr. rmsd 2.97390e+02 2.05707e+01 1.90005e-04 DD step 40049999 load imb.: force 2.5% Step Time Lambda 40050000 801000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16500e+03 1.16498e+04 1.58833e+01 5.82609e+01 -8.91944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39142e+04 -1.48837e+04 -1.23103e+05 3.05433e+04 -9.25600e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 7.98155e+01 1.98591e-04 DD step 40054999 load imb.: force 5.0% Step Time Lambda 40055000 801100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12600e+03 1.18772e+04 1.36857e+01 8.02818e+01 -8.92472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34409e+04 -1.49642e+04 -1.22555e+05 3.09506e+04 -9.16045e+04 Temperature Pressure (bar) Constr. rmsd 3.03134e+02 2.28129e+01 1.99642e-04 DD step 40059999 load imb.: force 3.1% Step Time Lambda 40060000 801200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96693e+03 1.18615e+04 1.14943e+01 5.36468e+01 -8.95566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39980e+04 -1.50166e+04 -1.23678e+05 3.02641e+04 -9.34135e+04 Temperature Pressure (bar) Constr. rmsd 2.96410e+02 -1.93967e+01 1.88563e-04 DD step 40064999 load imb.: force 1.7% Step Time Lambda 40065000 801300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05062e+03 1.18532e+04 1.49279e+01 6.84419e+01 -8.93711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37909e+04 -1.51694e+04 -1.23344e+05 3.05575e+04 -9.27867e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -1.57205e+01 1.88123e-04 DD step 40069999 load imb.: force 3.4% Step Time Lambda 40070000 801400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25697e+03 1.18144e+04 1.31696e+01 5.13106e+01 -8.87930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36516e+04 -1.49385e+04 -1.22247e+05 3.04458e+04 -9.18014e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 -1.50117e+01 1.93247e-04 DD step 40074999 load imb.: force 3.2% Step Time Lambda 40075000 801500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92288e+03 1.19270e+04 2.52396e+01 3.77630e+01 -8.91532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38133e+04 -1.48288e+04 -1.22882e+05 3.07095e+04 -9.21729e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -1.04294e+01 1.99399e-04 DD step 40079999 load imb.: force 2.2% Step Time Lambda 40080000 801600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89019e+03 1.20402e+04 1.88728e+01 6.96042e+01 -8.93290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39861e+04 -1.50102e+04 -1.23306e+05 3.06727e+04 -9.26338e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 -8.35706e+01 1.98599e-04 DD step 40084999 load imb.: force 3.2% Step Time Lambda 40085000 801700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06652e+03 1.20892e+04 2.20844e+01 3.40998e+01 -8.92874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.50728e+04 -1.23636e+05 3.09056e+04 -9.27305e+04 Temperature Pressure (bar) Constr. rmsd 3.02692e+02 5.16613e+00 1.93394e-04 DD step 40089999 load imb.: force 1.4% Step Time Lambda 40090000 801800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81093e+03 1.18503e+04 2.98198e+01 7.11703e+01 -8.93373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38111e+04 -1.47824e+04 -1.23169e+05 3.05492e+04 -9.26194e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 3.74888e+01 1.90168e-04 DD step 40094999 load imb.: force 1.7% Step Time Lambda 40095000 801900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04884e+03 1.19185e+04 9.15641e+00 4.44370e+01 -8.99404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37676e+04 -1.51382e+04 -1.23825e+05 3.07784e+04 -9.30469e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 -3.70472e+01 1.92769e-04 DD step 40099999 load imb.: force 4.3% Step Time Lambda 40100000 802000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05126e+03 1.19236e+04 3.59353e+01 6.81998e+01 -8.96951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42586e+04 -1.49704e+04 -1.23845e+05 3.05665e+04 -9.32786e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 4.28195e+01 1.90941e-04 DD step 40104999 load imb.: force 3.2% Step Time Lambda 40105000 802100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00663e+03 1.16773e+04 1.11666e+01 4.40210e+01 -8.91341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31457e+04 -1.48930e+04 -1.22434e+05 3.05154e+04 -9.19183e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 -1.00937e+00 2.03872e-04 DD step 40109999 load imb.: force 2.5% Step Time Lambda 40110000 802200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08003e+03 1.18800e+04 2.40123e+01 4.42607e+01 -8.94869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36966e+04 -1.49961e+04 -1.23151e+05 3.05277e+04 -9.26235e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 1.54779e+01 1.94711e-04 DD step 40114999 load imb.: force 3.8% Step Time Lambda 40115000 802300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21750e+03 1.18602e+04 1.87547e+01 5.55119e+01 -8.96402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36321e+04 -1.50920e+04 -1.23212e+05 3.11107e+04 -9.21017e+04 Temperature Pressure (bar) Constr. rmsd 3.04701e+02 -8.77971e+01 1.94115e-04 DD step 40119999 load imb.: force 2.6% Step Time Lambda 40120000 802400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16694e+03 1.22429e+04 9.20635e+00 6.44575e+01 -8.95668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40912e+04 -1.52119e+04 -1.23386e+05 3.08867e+04 -9.24997e+04 Temperature Pressure (bar) Constr. rmsd 3.02508e+02 2.49292e+01 2.01577e-04 DD step 40124999 load imb.: force 1.1% Step Time Lambda 40125000 802500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95909e+03 1.17475e+04 1.42249e+01 5.78315e+01 -8.91248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.48678e+04 -1.23131e+05 3.07572e+04 -9.23736e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 1.00100e+02 1.91783e-04 Writing checkpoint, step 40129310 at Sun Mar 8 19:19:23 2015 DD step 40129999 load imb.: force 4.2% Step Time Lambda 40130000 802600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02611e+03 1.19850e+04 1.43717e+01 8.44580e+01 -8.97020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44852e+04 -1.50838e+04 -1.24161e+05 3.07164e+04 -9.34447e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 3.93336e+01 1.96458e-04 DD step 40134999 load imb.: force 4.4% Step Time Lambda 40135000 802700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94811e+03 1.18926e+04 1.27105e+01 5.79820e+01 -8.88707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36844e+04 -1.50755e+04 -1.22719e+05 3.08505e+04 -9.18686e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 3.52789e+00 1.90835e-04 DD step 40139999 load imb.: force 1.6% Step Time Lambda 40140000 802800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87077e+03 1.18616e+04 1.90953e+01 6.28067e+01 -8.92851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39493e+04 -1.49882e+04 -1.23408e+05 3.07789e+04 -9.26294e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 -5.59721e+01 1.93858e-04 DD step 40144999 load imb.: force 2.0% Step Time Lambda 40145000 802900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23591e+03 1.20888e+04 1.76037e+01 7.31027e+01 -8.93430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43682e+04 -1.51354e+04 -1.23431e+05 3.06821e+04 -9.27490e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 -7.97842e+01 1.84306e-04 DD step 40149999 load imb.: force 1.3% Step Time Lambda 40150000 803000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.17504e+04 2.16307e+01 6.58842e+01 -8.93424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43864e+04 -1.50450e+04 -1.23914e+05 3.07708e+04 -9.31432e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 -4.02107e+01 2.09691e-04 DD step 40154999 load imb.: force 3.2% Step Time Lambda 40155000 803100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07562e+03 1.18077e+04 3.49879e+01 6.33194e+01 -8.90089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43332e+04 -1.49589e+04 -1.23319e+05 3.11706e+04 -9.21486e+04 Temperature Pressure (bar) Constr. rmsd 3.05289e+02 2.30177e+01 1.96467e-04 DD step 40159999 load imb.: force 1.9% Step Time Lambda 40160000 803200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10304e+03 1.18980e+04 2.52583e+01 7.74178e+01 -8.94916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34947e+04 -1.50333e+04 -1.22916e+05 3.08387e+04 -9.20771e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 -9.66814e+01 1.98614e-04 DD step 40164999 load imb.: force 3.8% Step Time Lambda 40165000 803300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08762e+03 1.18046e+04 1.99958e+01 4.67160e+01 -8.97354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39611e+04 -1.49780e+04 -1.23716e+05 3.08343e+04 -9.28813e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 4.63956e+01 1.89785e-04 DD step 40169999 load imb.: force 2.1% Step Time Lambda 40170000 803400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16074e+03 1.21483e+04 8.92686e+00 7.00772e+01 -8.95624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43466e+04 -1.52824e+04 -1.23803e+05 3.07667e+04 -9.30366e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 3.07185e+01 1.94457e-04 DD step 40174999 load imb.: force 3.4% Step Time Lambda 40175000 803500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94590e+03 1.21222e+04 3.11445e+01 5.84417e+01 -8.91916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46119e+04 -1.51867e+04 -1.23832e+05 3.03474e+04 -9.34850e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 -3.18000e+01 1.90289e-04 DD step 40179999 load imb.: force 3.8% Step Time Lambda 40180000 803600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96611e+03 1.20073e+04 2.08542e+01 4.71399e+01 -8.92705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42595e+04 -1.51023e+04 -1.23591e+05 3.04632e+04 -9.31278e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 -2.48489e+01 1.93549e-04 DD step 40184999 load imb.: force 2.7% Step Time Lambda 40185000 803700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07717e+03 1.22094e+04 2.47813e+01 5.73242e+01 -8.91783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47688e+04 -1.52244e+04 -1.23803e+05 3.10131e+04 -9.27896e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 -5.46496e+01 2.05530e-04 DD step 40189999 load imb.: force 2.5% Step Time Lambda 40190000 803800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94608e+03 1.15881e+04 1.80969e+01 6.49493e+01 -8.89400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36782e+04 -1.47787e+04 -1.22780e+05 3.07261e+04 -9.20536e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 5.77503e+01 1.95387e-04 DD step 40194999 load imb.: force 3.1% Step Time Lambda 40195000 803900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81749e+03 1.20443e+04 2.70451e+01 6.85307e+01 -8.88471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40948e+04 -1.50551e+04 -1.23040e+05 3.07869e+04 -9.22527e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 -6.00832e+01 1.98047e-04 DD step 40199999 load imb.: force 2.7% Step Time Lambda 40200000 804000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69261e+03 1.17223e+04 1.47431e+01 4.37397e+01 -8.89836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33615e+04 -1.48651e+04 -1.22737e+05 3.08439e+04 -9.18928e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 -4.92265e+00 2.01814e-04 DD step 40204999 load imb.: force 2.9% Step Time Lambda 40205000 804100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95675e+03 1.18909e+04 1.96015e+01 4.94953e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39313e+04 -1.49454e+04 -1.23109e+05 3.04990e+04 -9.26104e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 1.48343e+01 2.00603e-04 DD step 40209999 load imb.: force 2.3% Step Time Lambda 40210000 804200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06805e+03 1.19305e+04 1.68254e+01 5.19020e+01 -9.00165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37839e+04 -1.50204e+04 -1.23754e+05 3.03466e+04 -9.34070e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -8.30089e+00 1.84285e-04 DD step 40214999 load imb.: force 4.0% Step Time Lambda 40215000 804300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24567e+03 1.18539e+04 2.57437e+01 5.81645e+01 -8.94511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40090e+04 -1.50420e+04 -1.23319e+05 3.04930e+04 -9.28255e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 -6.34868e+00 2.04259e-04 DD step 40219999 load imb.: force 1.8% Step Time Lambda 40220000 804400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14144e+03 1.19769e+04 1.67532e+01 5.77373e+01 -8.93727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40602e+04 -1.51625e+04 -1.23403e+05 3.03631e+04 -9.30395e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 -5.42513e+00 1.92914e-04 DD step 40224999 load imb.: force 2.7% Step Time Lambda 40225000 804500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88170e+03 1.17668e+04 2.36695e+01 5.10700e+01 -8.95257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32757e+04 -1.48129e+04 -1.22891e+05 3.08416e+04 -9.20493e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 3.31752e+01 1.99119e-04 DD step 40229999 load imb.: force 1.4% Step Time Lambda 40230000 804600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95979e+03 1.19804e+04 2.05048e+01 6.81456e+01 -8.86759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39308e+04 -1.49921e+04 -1.22570e+05 3.04276e+04 -9.21423e+04 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 7.64788e+01 1.92427e-04 DD step 40234999 load imb.: force 2.2% Step Time Lambda 40235000 804700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06156e+03 1.17383e+04 2.62558e+01 7.15690e+01 -8.99267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30897e+04 -1.48589e+04 -1.22978e+05 3.01501e+04 -9.28274e+04 Temperature Pressure (bar) Constr. rmsd 2.95293e+02 -2.58077e+01 1.94694e-04 DD step 40239999 load imb.: force 1.6% Step Time Lambda 40240000 804800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08091e+03 1.20106e+04 1.75761e+01 5.67865e+01 -8.98447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41691e+04 -1.52137e+04 -1.24062e+05 3.03006e+04 -9.37610e+04 Temperature Pressure (bar) Constr. rmsd 2.96768e+02 -8.93255e+01 1.99578e-04 DD step 40244999 load imb.: force 3.4% Step Time Lambda 40245000 804900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09197e+03 1.18206e+04 2.01470e+01 5.94299e+01 -8.94887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41381e+04 -1.49103e+04 -1.23545e+05 3.01222e+04 -9.34228e+04 Temperature Pressure (bar) Constr. rmsd 2.95020e+02 -4.08658e+01 1.88047e-04 DD step 40249999 load imb.: force 2.7% Step Time Lambda 40250000 805000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00560e+03 1.17340e+04 1.84303e+01 3.83390e+01 -8.89613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40777e+04 -1.49724e+04 -1.23215e+05 3.09159e+04 -9.22991e+04 Temperature Pressure (bar) Constr. rmsd 3.02794e+02 -2.73370e+01 1.97553e-04 DD step 40254999 load imb.: force 2.3% Step Time Lambda 40255000 805100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20493e+03 1.18140e+04 1.87395e+01 3.49761e+01 -8.98600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42464e+04 -1.50981e+04 -1.24132e+05 3.06738e+04 -9.34580e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 -4.27537e+01 1.95600e-04 DD step 40259999 load imb.: force 3.5% Step Time Lambda 40260000 805200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06371e+03 1.18995e+04 1.67024e+01 4.34793e+01 -8.92116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37621e+04 -1.51611e+04 -1.23111e+05 3.09855e+04 -9.21260e+04 Temperature Pressure (bar) Constr. rmsd 3.03475e+02 -2.85221e+01 2.02586e-04 DD step 40264999 load imb.: force 4.0% Step Time Lambda 40265000 805300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93009e+03 1.16582e+04 6.62456e+00 9.14267e+01 -8.95283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36524e+04 -1.49277e+04 -1.23422e+05 3.03803e+04 -9.30418e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 -5.42689e+01 1.95644e-04 DD step 40269999 load imb.: force 3.0% Step Time Lambda 40270000 805400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92754e+03 1.18317e+04 2.35389e+01 5.29841e+01 -8.96613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32540e+04 -1.48262e+04 -1.22906e+05 3.03801e+04 -9.25256e+04 Temperature Pressure (bar) Constr. rmsd 2.97546e+02 -8.20420e+01 1.92396e-04 DD step 40274999 load imb.: force 2.6% Step Time Lambda 40275000 805500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09039e+03 1.19787e+04 1.77436e+01 5.19510e+01 -8.95408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35256e+04 -1.49779e+04 -1.22906e+05 3.09059e+04 -9.19998e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 1.39190e+01 2.06887e-04 DD step 40279999 load imb.: force 3.4% Step Time Lambda 40280000 805600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05294e+03 1.18508e+04 1.82636e+01 6.91407e+01 -8.94120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39562e+04 -1.50293e+04 -1.23406e+05 3.03448e+04 -9.30615e+04 Temperature Pressure (bar) Constr. rmsd 2.97200e+02 2.65137e+01 1.94357e-04 DD step 40284999 load imb.: force 2.4% Step Time Lambda 40285000 805700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22953e+03 1.19599e+04 2.15616e+01 7.27968e+01 -8.91257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43735e+04 -1.51706e+04 -1.23386e+05 3.02995e+04 -9.30864e+04 Temperature Pressure (bar) Constr. rmsd 2.96757e+02 -6.77229e+01 1.98436e-04 DD step 40289999 load imb.: force 1.5% Step Time Lambda 40290000 805800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90371e+03 1.17718e+04 1.82369e+01 4.82446e+01 -8.96504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34562e+04 -1.49966e+04 -1.23361e+05 3.09673e+04 -9.23939e+04 Temperature Pressure (bar) Constr. rmsd 3.03297e+02 -2.02004e+01 1.95664e-04 DD step 40294999 load imb.: force 2.4% Step Time Lambda 40295000 805900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01839e+03 1.19372e+04 1.55777e+01 7.01187e+01 -8.94911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44829e+04 -1.49565e+04 -1.23889e+05 3.03747e+04 -9.35144e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 1.04778e+01 1.91095e-04 DD step 40299999 load imb.: force 2.7% Step Time Lambda 40300000 806000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07417e+03 1.20893e+04 2.13731e+01 7.60661e+01 -8.96947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42053e+04 -1.50605e+04 -1.23699e+05 3.05378e+04 -9.31617e+04 Temperature Pressure (bar) Constr. rmsd 2.99091e+02 -7.04025e+01 1.95429e-04 DD step 40304999 load imb.: force 2.8% Step Time Lambda 40305000 806100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06998e+03 1.19892e+04 2.09950e+01 5.87134e+01 -8.95408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39141e+04 -1.50098e+04 -1.23326e+05 3.09122e+04 -9.24136e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 2.22450e+01 1.97706e-04 DD step 40309999 load imb.: force 5.1% Step Time Lambda 40310000 806200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98698e+03 1.22023e+04 1.98700e+01 8.69980e+01 -8.95321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.51470e+04 -1.23623e+05 3.07679e+04 -9.28551e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 9.22606e+01 1.93752e-04 DD step 40314999 load imb.: force 0.6% Step Time Lambda 40315000 806300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17998e+03 1.17041e+04 1.37726e+01 7.66548e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39436e+04 -1.48594e+04 -1.23317e+05 3.08180e+04 -9.24993e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 6.41337e+01 2.02738e-04 DD step 40319999 load imb.: force 1.9% Step Time Lambda 40320000 806400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99190e+03 1.18582e+04 1.50669e+01 5.74776e+01 -8.93607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34513e+04 -1.49833e+04 -1.22873e+05 3.07207e+04 -9.21520e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 -6.66329e+01 1.92346e-04 DD step 40324999 load imb.: force 1.6% Step Time Lambda 40325000 806500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99706e+03 1.20821e+04 2.41415e+01 6.79158e+01 -8.92240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46648e+04 -1.51900e+04 -1.23908e+05 3.09823e+04 -9.29253e+04 Temperature Pressure (bar) Constr. rmsd 3.03444e+02 -6.68724e+00 2.02130e-04 Writing checkpoint, step 40328810 at Sun Mar 8 19:34:23 2015 DD step 40329999 load imb.: force 2.2% Step Time Lambda 40330000 806600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05543e+03 1.18517e+04 1.44477e+01 7.86973e+01 -8.90164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38325e+04 -1.49965e+04 -1.22845e+05 3.04615e+04 -9.23837e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 4.84452e+01 2.00120e-04 DD step 40334999 load imb.: force 3.2% Step Time Lambda 40335000 806700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87678e+03 1.18691e+04 1.63718e+01 5.53311e+01 -8.91279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39245e+04 -1.49352e+04 -1.23170e+05 3.06237e+04 -9.25463e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 -3.39142e+01 2.00617e-04 DD step 40339999 load imb.: force 3.5% Step Time Lambda 40340000 806800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04469e+03 1.19409e+04 1.92022e+01 5.61075e+01 -8.98057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41392e+04 -1.50228e+04 -1.23907e+05 3.06119e+04 -9.32949e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -8.65919e+01 1.84803e-04 DD step 40344999 load imb.: force 2.0% Step Time Lambda 40345000 806900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24150e+03 1.19936e+04 1.01468e+01 5.28942e+01 -8.91041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43239e+04 -1.50693e+04 -1.23199e+05 3.05487e+04 -9.26505e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 1.96961e+01 2.02773e-04 DD step 40349999 load imb.: force 1.9% Step Time Lambda 40350000 807000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96127e+03 1.18670e+04 2.56449e+01 7.63426e+01 -8.94127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38683e+04 -1.50366e+04 -1.23387e+05 3.09432e+04 -9.24442e+04 Temperature Pressure (bar) Constr. rmsd 3.03061e+02 -2.53007e+01 1.90234e-04 DD step 40354999 load imb.: force 3.1% Step Time Lambda 40355000 807100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09137e+03 1.18273e+04 2.06710e+01 6.13443e+01 -8.94788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37396e+04 -1.49741e+04 -1.23192e+05 3.08016e+04 -9.23902e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 1.23102e+00 1.99499e-04 DD step 40359999 load imb.: force 3.7% Step Time Lambda 40360000 807200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09366e+03 1.19608e+04 2.56201e+01 5.77850e+01 -8.91821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.51041e+04 -1.23407e+05 3.03209e+04 -9.30856e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 -3.50897e+00 2.03605e-04 DD step 40364999 load imb.: force 3.3% Step Time Lambda 40365000 807300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88413e+03 1.17315e+04 1.86658e+01 7.92968e+01 -8.82174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35375e+04 -1.50539e+04 -1.22095e+05 3.05290e+04 -9.15662e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 2.81651e+00 1.92810e-04 DD step 40369999 load imb.: force 2.1% Step Time Lambda 40370000 807400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99986e+03 1.21207e+04 8.23768e+00 6.98509e+01 -8.96623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37422e+04 -1.51150e+04 -1.23321e+05 3.06202e+04 -9.27005e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 -3.31622e+01 1.95332e-04 DD step 40374999 load imb.: force 2.2% Step Time Lambda 40375000 807500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95310e+03 1.18461e+04 1.44238e+01 4.39134e+01 -8.97046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40143e+04 -1.49102e+04 -1.23772e+05 3.06535e+04 -9.31181e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -1.92588e+01 1.96256e-04 DD step 40379999 load imb.: force 2.3% Step Time Lambda 40380000 807600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02455e+03 1.17666e+04 1.19451e+01 5.72480e+01 -8.94150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40260e+04 -1.49853e+04 -1.23566e+05 3.09291e+04 -9.26368e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 -9.85099e+00 1.99889e-04 DD step 40384999 load imb.: force 3.8% Step Time Lambda 40385000 807700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10710e+03 1.20096e+04 1.65022e+01 5.47249e+01 -8.89702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44631e+04 -1.50035e+04 -1.23249e+05 3.06779e+04 -9.25710e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 4.58717e+01 1.97344e-04 DD step 40389999 load imb.: force 1.9% Step Time Lambda 40390000 807800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17653e+03 1.18423e+04 2.19525e+01 5.62444e+01 -8.91573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38882e+04 -1.49265e+04 -1.22875e+05 3.10869e+04 -9.17881e+04 Temperature Pressure (bar) Constr. rmsd 3.04469e+02 6.56510e+00 1.88361e-04 DD step 40394999 load imb.: force 3.4% Step Time Lambda 40395000 807900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80773e+03 1.20206e+04 1.73617e+01 5.70306e+01 -8.87310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40655e+04 -1.50284e+04 -1.22922e+05 3.06980e+04 -9.22242e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 -1.94313e+01 1.97538e-04 DD step 40399999 load imb.: force 2.0% Step Time Lambda 40400000 808000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22558e+03 1.17121e+04 3.01651e+01 5.45482e+01 -8.96910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35665e+04 -1.50003e+04 -1.23235e+05 3.06889e+04 -9.25465e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -1.07734e+01 1.94819e-04 DD step 40404999 load imb.: force 4.9% Step Time Lambda 40405000 808100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03689e+03 1.18866e+04 3.06728e+01 8.11507e+01 -8.87571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42550e+04 -1.51256e+04 -1.23102e+05 3.07399e+04 -9.23626e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 6.19080e+01 1.93950e-04 DD step 40409999 load imb.: force 2.7% Step Time Lambda 40410000 808200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13931e+03 1.18449e+04 1.36092e+01 6.02944e+01 -8.94924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36813e+04 -1.50499e+04 -1.23166e+05 3.06891e+04 -9.24764e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 -6.94273e+01 2.04723e-04 DD step 40414999 load imb.: force 5.1% Step Time Lambda 40415000 808300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12755e+03 1.20341e+04 1.47782e+01 5.85364e+01 -9.01380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35907e+04 -1.51599e+04 -1.23654e+05 3.00763e+04 -9.35774e+04 Temperature Pressure (bar) Constr. rmsd 2.94570e+02 -6.64723e+01 1.99655e-04 DD step 40419999 load imb.: force 2.2% Step Time Lambda 40420000 808400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98818e+03 1.18337e+04 1.84040e+01 6.66064e+01 -8.94728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37951e+04 -1.49841e+04 -1.23345e+05 3.04789e+04 -9.28662e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 2.97017e+01 1.92949e-04 DD step 40424999 load imb.: force 2.2% Step Time Lambda 40425000 808500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02667e+03 1.20989e+04 1.80330e+01 6.28476e+01 -8.93328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45601e+04 -1.52085e+04 -1.23895e+05 3.06881e+04 -9.32069e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 -4.35281e+01 2.01671e-04 DD step 40429999 load imb.: force 3.2% Step Time Lambda 40430000 808600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86506e+03 1.19427e+04 2.69600e+01 5.66300e+01 -8.89795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36264e+04 -1.50278e+04 -1.22742e+05 3.06023e+04 -9.21400e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 -5.79168e+01 2.01221e-04 DD step 40434999 load imb.: force 2.9% Step Time Lambda 40435000 808700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04149e+03 1.19635e+04 2.59571e+01 6.04250e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44743e+04 -1.52225e+04 -1.23797e+05 3.04358e+04 -9.33614e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 1.49959e+01 1.96752e-04 DD step 40439999 load imb.: force 2.8% Step Time Lambda 40440000 808800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84977e+03 1.17327e+04 1.83741e+01 5.63939e+01 -8.92152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35588e+04 -1.48043e+04 -1.22921e+05 3.13343e+04 -9.15867e+04 Temperature Pressure (bar) Constr. rmsd 3.06892e+02 -4.85305e+01 2.04298e-04 DD step 40444999 load imb.: force 1.8% Step Time Lambda 40445000 808900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94901e+03 1.18701e+04 1.23467e+01 5.70991e+01 -8.92708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38865e+04 -1.49851e+04 -1.23254e+05 3.09596e+04 -9.22943e+04 Temperature Pressure (bar) Constr. rmsd 3.03221e+02 6.58192e+01 1.94751e-04 DD step 40449999 load imb.: force 2.9% Step Time Lambda 40450000 809000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09858e+03 1.18987e+04 1.58843e+01 5.36758e+01 -8.96325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38852e+04 -1.49926e+04 -1.23444e+05 3.06996e+04 -9.27440e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 1.24016e+02 2.02656e-04 DD step 40454999 load imb.: force 2.8% Step Time Lambda 40455000 809100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11330e+03 1.20407e+04 8.88723e+00 5.67320e+01 -8.90597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44686e+04 -1.51024e+04 -1.23411e+05 3.08509e+04 -9.25602e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -5.39295e+00 1.97067e-04 DD step 40459999 load imb.: force 2.9% Step Time Lambda 40460000 809200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02953e+03 1.19065e+04 1.72288e+01 7.67128e+01 -8.94785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34776e+04 -1.49266e+04 -1.22853e+05 3.08789e+04 -9.19738e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 1.25790e+00 1.99522e-04 DD step 40464999 load imb.: force 4.4% Step Time Lambda 40465000 809300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25858e+03 1.19636e+04 1.87703e+01 8.45971e+01 -8.92302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35781e+04 -1.50588e+04 -1.22542e+05 3.08624e+04 -9.16792e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 -5.36095e+01 1.97838e-04 DD step 40469999 load imb.: force 2.3% Step Time Lambda 40470000 809400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94630e+03 1.23021e+04 1.44544e+01 6.85656e+01 -8.89631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52568e+04 -1.52749e+04 -1.24163e+05 3.02750e+04 -9.38883e+04 Temperature Pressure (bar) Constr. rmsd 2.96517e+02 7.15874e+01 1.91265e-04 DD step 40474999 load imb.: force 2.6% Step Time Lambda 40475000 809500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14898e+03 1.17911e+04 2.21419e+01 5.14622e+01 -8.96362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35200e+04 -1.49472e+04 -1.23090e+05 3.05956e+04 -9.24940e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 -6.14933e+01 1.91105e-04 DD step 40479999 load imb.: force 2.0% Step Time Lambda 40480000 809600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96375e+03 1.21597e+04 3.26065e+01 5.42472e+01 -8.89943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40696e+04 -1.49858e+04 -1.22839e+05 3.09339e+04 -9.19055e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 -6.69107e+01 1.98126e-04 DD step 40484999 load imb.: force 4.0% Step Time Lambda 40485000 809700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16094e+03 1.18501e+04 1.79607e+01 7.18253e+01 -8.91883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38117e+04 -1.50243e+04 -1.22924e+05 3.08928e+04 -9.20307e+04 Temperature Pressure (bar) Constr. rmsd 3.02568e+02 3.21750e+01 1.98022e-04 DD step 40489999 load imb.: force 3.0% Step Time Lambda 40490000 809800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24831e+03 1.20619e+04 1.25063e+01 3.89259e+01 -8.96943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44276e+04 -1.51596e+04 -1.23920e+05 3.00168e+04 -9.39031e+04 Temperature Pressure (bar) Constr. rmsd 2.93988e+02 5.88780e+01 1.93473e-04 DD step 40494999 load imb.: force 2.9% Step Time Lambda 40495000 809900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08468e+03 1.17984e+04 1.92695e+01 5.84711e+01 -8.94716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32487e+04 -1.49976e+04 -1.22757e+05 3.06601e+04 -9.20969e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -8.74881e+00 2.01470e-04 DD step 40499999 load imb.: force 2.5% Step Time Lambda 40500000 810000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17186e+03 1.21222e+04 1.61645e+01 6.43987e+01 -8.94271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39937e+04 -1.51293e+04 -1.23176e+05 3.10595e+04 -9.21161e+04 Temperature Pressure (bar) Constr. rmsd 3.04200e+02 -5.77780e+01 1.99148e-04 DD step 40504999 load imb.: force 3.9% Step Time Lambda 40505000 810100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02328e+03 1.18953e+04 1.58253e+01 5.78552e+01 -8.97241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39025e+04 -1.50497e+04 -1.23684e+05 3.03248e+04 -9.33594e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 9.15900e+01 1.96848e-04 DD step 40509999 load imb.: force 2.4% Step Time Lambda 40510000 810200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97224e+03 1.20359e+04 2.38670e+01 6.89144e+01 -8.83710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43343e+04 -1.51117e+04 -1.22716e+05 3.05039e+04 -9.22122e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 -2.65858e+01 2.01165e-04 DD step 40514999 load imb.: force 3.0% Step Time Lambda 40515000 810300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96497e+03 1.17710e+04 2.32440e+01 5.15291e+01 -8.87565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37546e+04 -1.48938e+04 -1.22594e+05 3.03911e+04 -9.22031e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 -2.60715e+00 1.93528e-04 DD step 40519999 load imb.: force 5.0% Step Time Lambda 40520000 810400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95796e+03 1.19156e+04 2.08990e+01 4.83850e+01 -8.92092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39285e+04 -1.49920e+04 -1.23187e+05 3.08647e+04 -9.23222e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 -1.53518e+01 1.99777e-04 DD step 40524999 load imb.: force 1.7% Step Time Lambda 40525000 810500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82635e+03 1.18306e+04 1.23167e+01 7.65393e+01 -8.92131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37782e+04 -1.49192e+04 -1.23165e+05 3.07098e+04 -9.24548e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 2.44666e+01 2.03331e-04 Writing checkpoint, step 40528260 at Sun Mar 8 19:49:23 2015 DD step 40529999 load imb.: force 4.0% Step Time Lambda 40530000 810600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10395e+03 1.19223e+04 8.38430e+00 7.23513e+01 -8.93930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43032e+04 -1.48889e+04 -1.23478e+05 3.07068e+04 -9.27713e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -4.93331e+01 1.97524e-04 DD step 40534999 load imb.: force 4.0% Step Time Lambda 40535000 810700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09798e+03 1.21138e+04 1.72141e+01 4.99065e+01 -8.90918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38606e+04 -1.50190e+04 -1.22692e+05 3.04281e+04 -9.22643e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 -4.40821e+01 1.89944e-04 DD step 40539999 load imb.: force 2.7% Step Time Lambda 40540000 810800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14564e+03 1.19503e+04 1.39878e+01 4.88444e+01 -8.94741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40892e+04 -1.51283e+04 -1.23533e+05 3.07153e+04 -9.28175e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 5.08829e+01 1.93495e-04 DD step 40544999 load imb.: force 2.6% Step Time Lambda 40545000 810900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12133e+03 1.19844e+04 1.39099e+01 4.65063e+01 -8.94518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38331e+04 -1.50054e+04 -1.23124e+05 3.13809e+04 -9.17432e+04 Temperature Pressure (bar) Constr. rmsd 3.07348e+02 4.09447e+01 2.02041e-04 DD step 40549999 load imb.: force 3.2% Step Time Lambda 40550000 811000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99551e+03 1.19859e+04 2.23336e+01 5.56534e+01 -8.96825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40174e+04 -1.49777e+04 -1.23618e+05 3.03701e+04 -9.32481e+04 Temperature Pressure (bar) Constr. rmsd 2.97448e+02 -1.42219e+00 1.93430e-04 DD step 40554999 load imb.: force 2.8% Step Time Lambda 40555000 811100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19072e+03 1.18096e+04 2.07178e+01 5.81580e+01 -8.87720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40466e+04 -1.49717e+04 -1.22711e+05 3.02891e+04 -9.24221e+04 Temperature Pressure (bar) Constr. rmsd 2.96655e+02 1.20182e+02 1.91082e-04 DD step 40559999 load imb.: force 3.0% Step Time Lambda 40560000 811200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27652e+03 1.17336e+04 9.66106e+00 8.76890e+01 -8.93957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37511e+04 -1.50034e+04 -1.23043e+05 3.04468e+04 -9.25960e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 -3.78899e+01 2.04413e-04 DD step 40564999 load imb.: force 3.1% Step Time Lambda 40565000 811300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04777e+03 1.18188e+04 2.77508e+01 8.06976e+01 -8.87810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38962e+04 -1.49612e+04 -1.22663e+05 3.05665e+04 -9.20968e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 1.54939e+02 1.86147e-04 DD step 40569999 load imb.: force 2.8% Step Time Lambda 40570000 811400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13892e+03 1.18953e+04 1.69018e+01 7.07029e+01 -8.92940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40766e+04 -1.51181e+04 -1.23367e+05 3.08372e+04 -9.25297e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 -3.12723e+01 1.94877e-04 DD step 40574999 load imb.: force 1.4% Step Time Lambda 40575000 811500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03427e+03 1.18768e+04 1.58303e+01 4.25590e+01 -8.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40833e+04 -1.50160e+04 -1.23168e+05 3.05851e+04 -9.25830e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 -2.08700e+01 1.93530e-04 DD step 40579999 load imb.: force 2.2% Step Time Lambda 40580000 811600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88129e+03 1.18177e+04 1.06662e+01 7.37271e+01 -8.92566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37466e+04 -1.48598e+04 -1.23080e+05 3.09658e+04 -9.21138e+04 Temperature Pressure (bar) Constr. rmsd 3.03282e+02 3.51845e+01 2.03263e-04 DD step 40584999 load imb.: force 1.5% Step Time Lambda 40585000 811700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91336e+03 1.20892e+04 2.39328e+01 6.84804e+01 -8.88279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39623e+04 -1.51056e+04 -1.22801e+05 3.08509e+04 -9.19499e+04 Temperature Pressure (bar) Constr. rmsd 3.02158e+02 -3.60566e+01 2.02006e-04 DD step 40589999 load imb.: force 3.5% Step Time Lambda 40590000 811800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97990e+03 1.18772e+04 2.59072e+01 4.03596e+01 -8.88756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38440e+04 -1.50807e+04 -1.22877e+05 3.08079e+04 -9.20690e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 -5.59894e+01 2.04371e-04 DD step 40594999 load imb.: force 1.2% Step Time Lambda 40595000 811900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12356e+03 1.18750e+04 2.90579e+01 4.74566e+01 -8.91880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36962e+04 -1.50660e+04 -1.22875e+05 3.05926e+04 -9.22825e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 4.60048e+01 1.95392e-04 DD step 40599999 load imb.: force 2.0% Step Time Lambda 40600000 812000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04532e+03 1.17416e+04 2.17266e+01 8.75862e+01 -8.87007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40806e+04 -1.50117e+04 -1.22897e+05 3.05433e+04 -9.23535e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 3.68722e+00 1.92496e-04 DD step 40604999 load imb.: force 4.8% Step Time Lambda 40605000 812100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99343e+03 1.20548e+04 2.84149e+01 5.68169e+01 -8.92209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.51613e+04 -1.24056e+05 3.07924e+04 -9.32637e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 1.10136e+02 2.10960e-04 DD step 40609999 load imb.: force 1.9% Step Time Lambda 40610000 812200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98496e+03 1.17484e+04 2.31160e+01 6.03356e+01 -8.87063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31644e+04 -1.50050e+04 -1.22059e+05 3.04624e+04 -9.15963e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 -8.45227e+01 1.91871e-04 DD step 40614999 load imb.: force 2.1% Step Time Lambda 40615000 812300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18881e+03 1.18297e+04 2.53766e+01 5.68327e+01 -8.98059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39159e+04 -1.50599e+04 -1.23681e+05 3.04476e+04 -9.32334e+04 Temperature Pressure (bar) Constr. rmsd 2.98207e+02 6.45174e+01 1.91267e-04 DD step 40619999 load imb.: force 3.9% Step Time Lambda 40620000 812400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85051e+03 1.19893e+04 1.45793e+01 5.23827e+01 -8.91299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44110e+04 -1.50178e+04 -1.23652e+05 3.04161e+04 -9.32357e+04 Temperature Pressure (bar) Constr. rmsd 2.97899e+02 8.99490e+01 1.95942e-04 DD step 40624999 load imb.: force 3.3% Step Time Lambda 40625000 812500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95421e+03 1.17464e+04 1.25567e+01 5.48020e+01 -8.94298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29071e+04 -1.48088e+04 -1.22378e+05 3.01364e+04 -9.22414e+04 Temperature Pressure (bar) Constr. rmsd 2.95159e+02 -1.59756e+02 2.02371e-04 DD step 40629999 load imb.: force 2.9% Step Time Lambda 40630000 812600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94438e+03 1.19627e+04 2.07323e+01 7.06469e+01 -8.88935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40166e+04 -1.49896e+04 -1.22901e+05 3.07072e+04 -9.21941e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 4.31836e+00 1.91833e-04 DD step 40634999 load imb.: force 3.7% Step Time Lambda 40635000 812700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10778e+03 1.21496e+04 1.02854e+01 3.53865e+01 -8.96044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40738e+04 -1.51673e+04 -1.23543e+05 3.07990e+04 -9.27436e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -5.11470e+01 2.01116e-04 DD step 40639999 load imb.: force 1.8% Step Time Lambda 40640000 812800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04632e+03 1.19976e+04 2.21938e+01 5.86250e+01 -8.94021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38444e+04 -1.50017e+04 -1.23123e+05 3.08089e+04 -9.23145e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 2.86819e+00 2.02497e-04 DD step 40644999 load imb.: force 3.6% Step Time Lambda 40645000 812900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91130e+03 1.19853e+04 1.15513e+01 6.25775e+01 -8.89144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37768e+04 -1.49293e+04 -1.22650e+05 3.04912e+04 -9.21587e+04 Temperature Pressure (bar) Constr. rmsd 2.98634e+02 9.76002e+00 1.88448e-04 DD step 40649999 load imb.: force 1.8% Step Time Lambda 40650000 813000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19345e+03 1.16923e+04 2.06125e+01 5.76480e+01 -8.91329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36223e+04 -1.49139e+04 -1.22705e+05 3.06077e+04 -9.20974e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 -2.76336e+01 1.90889e-04 DD step 40654999 load imb.: force 3.0% Step Time Lambda 40655000 813100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98480e+03 1.19533e+04 1.42239e+01 3.37021e+01 -8.92584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34991e+04 -1.51126e+04 -1.22884e+05 3.02080e+04 -9.26759e+04 Temperature Pressure (bar) Constr. rmsd 2.95861e+02 -3.24231e+01 2.09674e-04 DD step 40659999 load imb.: force 3.3% Step Time Lambda 40660000 813200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14672e+03 1.16800e+04 3.09024e+01 8.06250e+01 -8.88450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37658e+04 -1.49176e+04 -1.22590e+05 3.07201e+04 -9.18702e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 -3.05243e+01 2.05434e-04 DD step 40664999 load imb.: force 1.7% Step Time Lambda 40665000 813300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81351e+03 1.21930e+04 1.77682e+01 6.61340e+01 -8.87043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42701e+04 -1.51752e+04 -1.23059e+05 3.08576e+04 -9.22016e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 -1.50188e+01 2.00161e-04 DD step 40669999 load imb.: force 2.8% Step Time Lambda 40670000 813400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96112e+03 1.19490e+04 1.67067e+01 4.64642e+01 -8.93292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44642e+04 -1.50310e+04 -1.23851e+05 3.04366e+04 -9.34147e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 6.99546e+01 2.09399e-04 DD step 40674999 load imb.: force 2.9% Step Time Lambda 40675000 813500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95598e+03 1.17252e+04 1.53374e+01 4.90083e+01 -8.85738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43877e+04 -1.49203e+04 -1.23136e+05 3.08146e+04 -9.23216e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 7.82532e+01 1.93065e-04 DD step 40679999 load imb.: force 2.5% Step Time Lambda 40680000 813600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02453e+03 1.18516e+04 2.24798e+01 9.32782e+01 -8.96774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33779e+04 -1.49872e+04 -1.23051e+05 3.02524e+04 -9.27982e+04 Temperature Pressure (bar) Constr. rmsd 2.96295e+02 -4.30378e+01 1.89582e-04 DD step 40684999 load imb.: force 6.7% Step Time Lambda 40685000 813700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15022e+03 1.18107e+04 3.13905e+01 5.11913e+01 -8.94871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36561e+04 -1.50394e+04 -1.23139e+05 3.08989e+04 -9.22401e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 -3.93165e+01 1.91553e-04 DD step 40689999 load imb.: force 1.9% Step Time Lambda 40690000 813800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12812e+03 1.18792e+04 4.50638e+00 4.60961e+01 -8.86208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46298e+04 -1.49527e+04 -1.23145e+05 3.05658e+04 -9.25795e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 4.87831e+01 2.03089e-04 DD step 40694999 load imb.: force 4.7% Step Time Lambda 40695000 813900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97608e+03 1.17470e+04 5.06379e+01 6.49707e+01 -8.92491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34505e+04 -1.49323e+04 -1.22793e+05 3.05648e+04 -9.22285e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 -2.57344e+01 1.96913e-04 DD step 40699999 load imb.: force 3.6% Step Time Lambda 40700000 814000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10934e+03 1.18858e+04 1.22858e+01 4.29885e+01 -8.92229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41498e+04 -1.50676e+04 -1.23390e+05 3.05539e+04 -9.28360e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 1.11835e+02 1.94759e-04 DD step 40704999 load imb.: force 2.4% Step Time Lambda 40705000 814100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12875e+03 1.16826e+04 2.34717e+01 4.71254e+01 -8.94542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36679e+04 -1.49766e+04 -1.23217e+05 3.03084e+04 -9.29083e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 -3.01221e+01 1.91408e-04 DD step 40709999 load imb.: force 1.5% Step Time Lambda 40710000 814200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97302e+03 1.18551e+04 2.65325e+01 4.67855e+01 -8.95661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38358e+04 -1.49680e+04 -1.23468e+05 3.10371e+04 -9.24313e+04 Temperature Pressure (bar) Constr. rmsd 3.03981e+02 -2.30279e+01 1.96548e-04 DD step 40714999 load imb.: force 2.5% Step Time Lambda 40715000 814300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85984e+03 1.19085e+04 1.73441e+01 7.03305e+01 -8.81739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37612e+04 -1.50140e+04 -1.22093e+05 3.07892e+04 -9.13039e+04 Temperature Pressure (bar) Constr. rmsd 3.01553e+02 -4.00943e+01 1.95645e-04 DD step 40719999 load imb.: force 2.4% Step Time Lambda 40720000 814400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81524e+03 1.19603e+04 1.23345e+01 5.71374e+01 -8.98752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38798e+04 -1.49283e+04 -1.23838e+05 3.09120e+04 -9.29262e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 -3.73273e+01 2.02371e-04 DD step 40724999 load imb.: force 2.8% Step Time Lambda 40725000 814500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03879e+03 1.17791e+04 2.34766e+01 6.79816e+01 -8.88820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40856e+04 -1.50730e+04 -1.23131e+05 3.08352e+04 -9.22959e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 3.57168e+01 1.96261e-04 Writing checkpoint, step 40727555 at Sun Mar 8 20:04:23 2015 DD step 40729999 load imb.: force 4.0% Step Time Lambda 40730000 814600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97260e+03 1.18170e+04 2.39374e+01 6.60329e+01 -8.94808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35908e+04 -1.50420e+04 -1.23234e+05 3.04727e+04 -9.27613e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 -4.57074e+01 1.89156e-04 DD step 40734999 load imb.: force 2.8% Step Time Lambda 40735000 814700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24077e+03 1.19913e+04 1.44007e+01 8.08945e+01 -8.89015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39766e+04 -1.50508e+04 -1.22602e+05 3.03554e+04 -9.22462e+04 Temperature Pressure (bar) Constr. rmsd 2.97304e+02 4.04258e+01 1.82873e-04 DD step 40739999 load imb.: force 1.7% Step Time Lambda 40740000 814800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95125e+03 1.19520e+04 1.48959e+01 7.51927e+01 -8.89466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38919e+04 -1.50538e+04 -1.22899e+05 3.04176e+04 -9.24814e+04 Temperature Pressure (bar) Constr. rmsd 2.97913e+02 -9.10077e+00 1.91790e-04 DD step 40744999 load imb.: force 1.7% Step Time Lambda 40745000 814900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09277e+03 1.22882e+04 8.37644e+00 6.18807e+01 -8.90912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46943e+04 -1.52059e+04 -1.23540e+05 3.05505e+04 -9.29896e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 5.91897e+00 1.95576e-04 DD step 40749999 load imb.: force 3.0% Step Time Lambda 40750000 815000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11426e+03 1.19382e+04 2.09650e+01 7.00520e+01 -8.92705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40345e+04 -1.50492e+04 -1.23211e+05 3.06092e+04 -9.26015e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 2.02835e+01 1.94771e-04 DD step 40754999 load imb.: force 2.8% Step Time Lambda 40755000 815100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02660e+03 1.17317e+04 8.88652e+00 6.31927e+01 -8.93972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36479e+04 -1.48440e+04 -1.23059e+05 3.05539e+04 -9.25049e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 4.02882e+01 1.95818e-04 DD step 40759999 load imb.: force 2.1% Step Time Lambda 40760000 815200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87948e+03 1.18578e+04 8.43918e+00 4.63134e+01 -8.88967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35538e+04 -1.50044e+04 -1.22663e+05 3.03650e+04 -9.22978e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 9.98469e+00 1.88961e-04 DD step 40764999 load imb.: force 3.0% Step Time Lambda 40765000 815300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99252e+03 1.18745e+04 2.07664e+01 4.48838e+01 -8.86500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36687e+04 -1.49475e+04 -1.22334e+05 3.08547e+04 -9.14789e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 -7.11660e+01 2.05160e-04 DD step 40769999 load imb.: force 3.1% Step Time Lambda 40770000 815400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97827e+03 1.18879e+04 2.81971e+01 7.08253e+01 -8.91654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37096e+04 -1.50266e+04 -1.22936e+05 3.10383e+04 -9.18981e+04 Temperature Pressure (bar) Constr. rmsd 3.03992e+02 -9.98418e+01 2.07597e-04 DD step 40774999 load imb.: force 3.3% Step Time Lambda 40775000 815500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02152e+03 1.18133e+04 1.29065e+01 6.76014e+01 -8.90513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36005e+04 -1.50251e+04 -1.22762e+05 3.03962e+04 -9.23654e+04 Temperature Pressure (bar) Constr. rmsd 2.97703e+02 -9.14848e+00 1.92970e-04 DD step 40779999 load imb.: force 5.0% Step Time Lambda 40780000 815600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14336e+03 1.18736e+04 1.31520e+01 5.28216e+01 -8.97565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35818e+04 -1.49728e+04 -1.23228e+05 3.02727e+04 -9.29555e+04 Temperature Pressure (bar) Constr. rmsd 2.96495e+02 -3.95389e+01 2.05704e-04 DD step 40784999 load imb.: force 3.0% Step Time Lambda 40785000 815700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23242e+03 1.16830e+04 1.52673e+01 5.29486e+01 -8.93215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36583e+04 -1.50152e+04 -1.23011e+05 3.04620e+04 -9.25494e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 -2.84220e+01 1.98516e-04 DD step 40789999 load imb.: force 6.8% Step Time Lambda 40790000 815800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12768e+03 1.20213e+04 1.93496e+01 5.49617e+01 -8.93301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46515e+04 -1.50340e+04 -1.23792e+05 3.07165e+04 -9.30759e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 3.35291e+01 2.13684e-04 DD step 40794999 load imb.: force 3.0% Step Time Lambda 40795000 815900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09676e+03 1.19275e+04 1.00064e+01 5.47679e+01 -8.86890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42690e+04 -1.51002e+04 -1.22969e+05 3.08494e+04 -9.21197e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 -3.33109e+00 1.98313e-04 DD step 40799999 load imb.: force 3.6% Step Time Lambda 40800000 816000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18021e+03 1.19845e+04 2.38445e+01 6.89408e+01 -8.88021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44046e+04 -1.50129e+04 -1.22962e+05 3.07609e+04 -9.22012e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -1.02692e+02 2.04280e-04 DD step 40804999 load imb.: force 2.5% Step Time Lambda 40805000 816100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23113e+03 1.18149e+04 9.08459e+00 7.27687e+01 -8.87419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44917e+04 -1.52003e+04 -1.23306e+05 3.09212e+04 -9.23849e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 -2.00538e+00 1.91670e-04 DD step 40809999 load imb.: force 3.3% Step Time Lambda 40810000 816200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09963e+03 1.19402e+04 1.54602e+01 4.95032e+01 -8.89744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.51372e+04 -1.23545e+05 3.05967e+04 -9.29484e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 8.47826e+01 1.98878e-04 DD step 40814999 load imb.: force 5.5% Step Time Lambda 40815000 816300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.19854e+04 1.77982e+01 5.48259e+01 -8.97273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43094e+04 -1.50577e+04 -1.23878e+05 3.05239e+04 -9.33544e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 6.60942e-01 1.92432e-04 DD step 40819999 load imb.: force 4.4% Step Time Lambda 40820000 816400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18876e+03 1.17960e+04 1.81540e+01 5.04724e+01 -8.95159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37895e+04 -1.49778e+04 -1.23230e+05 3.09865e+04 -9.22433e+04 Temperature Pressure (bar) Constr. rmsd 3.03485e+02 -3.42046e+01 2.07599e-04 DD step 40824999 load imb.: force 2.6% Step Time Lambda 40825000 816500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03663e+03 1.17158e+04 1.20797e+01 4.73346e+01 -8.94688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36753e+04 -1.48863e+04 -1.23219e+05 3.07613e+04 -9.24572e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 3.13637e+01 2.01253e-04 DD step 40829999 load imb.: force 1.2% Step Time Lambda 40830000 816600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08129e+03 1.18699e+04 1.39189e+01 6.10905e+01 -8.91787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39003e+04 -1.50131e+04 -1.23066e+05 3.08507e+04 -9.22152e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 2.71415e+01 1.97926e-04 DD step 40834999 load imb.: force 2.3% Step Time Lambda 40835000 816700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14994e+03 1.18847e+04 1.54132e+01 5.76195e+01 -8.92399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42711e+04 -1.49425e+04 -1.23346e+05 3.07625e+04 -9.25833e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 -5.66211e+01 1.98422e-04 DD step 40839999 load imb.: force 3.0% Step Time Lambda 40840000 816800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94959e+03 1.18105e+04 1.64440e+01 5.57621e+01 -8.87667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40153e+04 -1.50205e+04 -1.22970e+05 3.02823e+04 -9.26879e+04 Temperature Pressure (bar) Constr. rmsd 2.96588e+02 -5.70229e+01 1.99062e-04 DD step 40844999 load imb.: force 3.6% Step Time Lambda 40845000 816900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95405e+03 1.19331e+04 1.44656e+01 5.50694e+01 -8.91857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35084e+04 -1.49709e+04 -1.22708e+05 3.08863e+04 -9.18220e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 -4.25387e+01 1.90488e-04 DD step 40849999 load imb.: force 1.9% Step Time Lambda 40850000 817000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95125e+03 1.21415e+04 8.30494e+00 7.54688e+01 -8.96431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34845e+04 -1.49548e+04 -1.22906e+05 3.06559e+04 -9.22500e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -4.38039e+01 1.96737e-04 DD step 40854999 load imb.: force 2.4% Step Time Lambda 40855000 817100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91398e+03 1.17093e+04 1.72029e+01 4.99663e+01 -8.91095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31857e+04 -1.49225e+04 -1.22527e+05 3.06194e+04 -9.19078e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 -7.96511e+01 2.01308e-04 DD step 40859999 load imb.: force 5.2% Step Time Lambda 40860000 817200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97305e+03 1.15967e+04 1.82825e+01 9.71855e+01 -8.91014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37039e+04 -1.50278e+04 -1.23148e+05 3.09277e+04 -9.22202e+04 Temperature Pressure (bar) Constr. rmsd 3.02909e+02 5.90006e+00 2.08981e-04 DD step 40864999 load imb.: force 3.3% Step Time Lambda 40865000 817300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01304e+03 1.18212e+04 2.08294e+01 4.83992e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35029e+04 -1.48549e+04 -1.22801e+05 3.04722e+04 -9.23290e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 -8.62254e+01 1.99583e-04 DD step 40869999 load imb.: force 5.7% Step Time Lambda 40870000 817400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19558e+03 1.19436e+04 1.97298e+01 8.33035e+01 -8.92048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38038e+04 -1.50000e+04 -1.22766e+05 3.04409e+04 -9.23256e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 -6.16477e+01 2.07134e-04 DD step 40874999 load imb.: force 1.9% Step Time Lambda 40875000 817500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21512e+03 1.19538e+04 1.46082e+01 4.36802e+01 -8.94847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.50375e+04 -1.23633e+05 3.06723e+04 -9.29610e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 1.29090e+02 1.89587e-04 DD step 40879999 load imb.: force 2.4% Step Time Lambda 40880000 817600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03717e+03 1.22062e+04 2.29122e+01 5.70893e+01 -8.89132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45986e+04 -1.51333e+04 -1.23322e+05 3.08234e+04 -9.24982e+04 Temperature Pressure (bar) Constr. rmsd 3.01888e+02 3.74334e+01 2.07274e-04 DD step 40884999 load imb.: force 3.9% Step Time Lambda 40885000 817700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13014e+03 1.17581e+04 1.01768e+01 6.29401e+01 -8.90160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33014e+04 -1.48477e+04 -1.22204e+05 3.07837e+04 -9.14201e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 9.26365e+01 1.98411e-04 DD step 40889999 load imb.: force 2.5% Step Time Lambda 40890000 817800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14367e+03 1.19083e+04 1.93400e+01 5.52275e+01 -8.85596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39767e+04 -1.51142e+04 -1.22524e+05 3.05117e+04 -9.20124e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 9.84879e+01 2.05584e-04 DD step 40894999 load imb.: force 2.4% Step Time Lambda 40895000 817900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85958e+03 1.16015e+04 1.33901e+01 5.81611e+01 -8.95260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32254e+04 -1.48210e+04 -1.23040e+05 3.05891e+04 -9.24507e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -2.98608e+01 2.02212e-04 DD step 40899999 load imb.: force 2.9% Step Time Lambda 40900000 818000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04375e+03 1.17942e+04 1.91124e+01 4.68551e+01 -8.90701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39665e+04 -1.49760e+04 -1.23109e+05 3.06739e+04 -9.24348e+04 Temperature Pressure (bar) Constr. rmsd 3.00424e+02 1.46537e+01 1.92558e-04 DD step 40904999 load imb.: force 3.4% Step Time Lambda 40905000 818100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07213e+03 1.19360e+04 9.78861e+00 5.61806e+01 -8.94473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44647e+04 -1.51112e+04 -1.23949e+05 3.09893e+04 -9.29598e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 -4.26267e+01 1.91717e-04 DD step 40909999 load imb.: force 2.5% Step Time Lambda 40910000 818200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20777e+03 1.16745e+04 2.38970e+01 5.13546e+01 -8.93694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38874e+04 -1.50009e+04 -1.23300e+05 3.06542e+04 -9.26460e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 -4.03630e+01 2.10764e-04 DD step 40914999 load imb.: force 4.2% Step Time Lambda 40915000 818300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04390e+03 1.20162e+04 2.26473e+01 8.62236e+01 -8.94322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38696e+04 -1.51170e+04 -1.23250e+05 3.02393e+04 -9.30105e+04 Temperature Pressure (bar) Constr. rmsd 2.96167e+02 -1.16351e+00 1.98604e-04 DD step 40919999 load imb.: force 2.3% Step Time Lambda 40920000 818400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02744e+03 1.19752e+04 1.39809e+01 5.16687e+01 -8.89639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45151e+04 -1.52409e+04 -1.23652e+05 3.07689e+04 -9.28826e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 6.04421e+01 1.96403e-04 DD step 40924999 load imb.: force 3.0% Step Time Lambda 40925000 818500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94303e+03 1.18304e+04 2.07464e+01 4.56583e+01 -8.91650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39855e+04 -1.50204e+04 -1.23331e+05 3.03695e+04 -9.29616e+04 Temperature Pressure (bar) Constr. rmsd 2.97442e+02 -3.33787e+01 1.87582e-04 Writing checkpoint, step 40927035 at Sun Mar 8 20:19:23 2015 DD step 40929999 load imb.: force 3.0% Step Time Lambda 40930000 818600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99725e+03 1.20974e+04 1.86201e+01 4.72938e+01 -8.92803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41167e+04 -1.52016e+04 -1.23438e+05 3.04827e+04 -9.29553e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 -6.36450e+01 1.96806e-04 DD step 40934999 load imb.: force 4.6% Step Time Lambda 40935000 818700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11036e+03 1.18137e+04 1.96593e+01 8.52295e+01 -8.94354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38465e+04 -1.49589e+04 -1.23212e+05 3.08447e+04 -9.23671e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -3.99603e+01 1.89261e-04 DD step 40939999 load imb.: force 2.7% Step Time Lambda 40940000 818800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01053e+03 1.19973e+04 2.89590e+01 5.22751e+01 -8.93695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.50467e+04 -1.23327e+05 3.05311e+04 -9.27961e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 8.49821e+01 2.02988e-04 DD step 40944999 load imb.: force 3.0% Step Time Lambda 40945000 818900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00188e+03 1.17796e+04 2.07244e+01 6.39620e+01 -8.94369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34102e+04 -1.49221e+04 -1.22903e+05 3.04111e+04 -9.24918e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 1.03770e+02 1.89191e-04 DD step 40949999 load imb.: force 7.1% Step Time Lambda 40950000 819000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99600e+03 1.19899e+04 2.30966e+01 6.34959e+01 -8.93269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47324e+04 -1.51908e+04 -1.24178e+05 3.05074e+04 -9.36703e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 3.09040e+01 2.01298e-04 DD step 40954999 load imb.: force 1.6% Step Time Lambda 40955000 819100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06396e+03 1.18745e+04 1.82578e+01 4.58755e+01 -8.96194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37459e+04 -1.49682e+04 -1.23331e+05 3.11663e+04 -9.21646e+04 Temperature Pressure (bar) Constr. rmsd 3.05246e+02 9.17503e+00 2.01539e-04 DD step 40959999 load imb.: force 1.9% Step Time Lambda 40960000 819200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13848e+03 1.19097e+04 1.38231e+01 5.52628e+01 -8.93876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.50594e+04 -1.23355e+05 3.06377e+04 -9.27177e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 -8.51319e+01 1.88911e-04 DD step 40964999 load imb.: force 1.7% Step Time Lambda 40965000 819300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11083e+03 1.19286e+04 2.11694e+01 4.05835e+01 -8.98643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33695e+04 -1.49423e+04 -1.23075e+05 3.07054e+04 -9.23695e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 -1.09697e+02 2.05009e-04 DD step 40969999 load imb.: force 2.6% Step Time Lambda 40970000 819400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03262e+03 1.19034e+04 1.47318e+01 5.28717e+01 -8.93046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34391e+04 -1.48800e+04 -1.22620e+05 3.11559e+04 -9.14641e+04 Temperature Pressure (bar) Constr. rmsd 3.05144e+02 -5.15796e+01 1.96372e-04 DD step 40974999 load imb.: force 2.0% Step Time Lambda 40975000 819500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22400e+03 1.15824e+04 5.85167e+00 4.66205e+01 -8.98945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37252e+04 -1.49890e+04 -1.23750e+05 3.08693e+04 -9.28806e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 7.37620e+01 2.02098e-04 DD step 40979999 load imb.: force 1.8% Step Time Lambda 40980000 819600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88955e+03 1.18468e+04 1.84502e+01 5.81582e+01 -8.94960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39847e+04 -1.49855e+04 -1.23653e+05 3.05020e+04 -9.31512e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 2.01534e+01 1.92212e-04 DD step 40984999 load imb.: force 2.1% Step Time Lambda 40985000 819700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03225e+03 1.17280e+04 2.03899e+01 6.17380e+01 -8.94558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35298e+04 -1.49059e+04 -1.23049e+05 3.05117e+04 -9.25374e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 2.23020e+01 1.98504e-04 DD step 40989999 load imb.: force 1.9% Step Time Lambda 40990000 819800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89847e+03 1.18573e+04 1.41055e+01 4.33549e+01 -8.91959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37735e+04 -1.48679e+04 -1.23024e+05 3.07095e+04 -9.23146e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -5.73033e+01 1.98044e-04 DD step 40994999 load imb.: force 3.3% Step Time Lambda 40995000 819900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17600e+03 1.19552e+04 1.88975e+01 7.16478e+01 -8.91397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40016e+04 -1.50942e+04 -1.23014e+05 3.07466e+04 -9.22671e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 5.07848e+01 1.91849e-04 DD step 40999999 load imb.: force 2.6% Step Time Lambda 41000000 820000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90202e+03 1.19535e+04 3.09853e+01 6.48857e+01 -8.95014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42353e+04 -1.50478e+04 -1.23833e+05 3.06808e+04 -9.31522e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 1.29041e+02 2.01198e-04 DD step 41004999 load imb.: force 1.6% Step Time Lambda 41005000 820100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14066e+03 1.18803e+04 3.06601e+01 6.40533e+01 -8.89728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40606e+04 -1.50132e+04 -1.22931e+05 3.10355e+04 -9.18954e+04 Temperature Pressure (bar) Constr. rmsd 3.03965e+02 -1.95891e+01 1.93380e-04 DD step 41009999 load imb.: force 1.7% Step Time Lambda 41010000 820200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93982e+03 1.18833e+04 1.75687e+01 6.46365e+01 -8.94488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35814e+04 -1.48101e+04 -1.22935e+05 3.06640e+04 -9.22710e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 -1.99564e+01 1.96926e-04 DD step 41014999 load imb.: force 2.5% Step Time Lambda 41015000 820300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14032e+03 1.21237e+04 1.81398e+01 4.98777e+01 -9.01548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41298e+04 -1.51917e+04 -1.24144e+05 3.04899e+04 -9.36543e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -2.23103e+01 1.96029e-04 DD step 41019999 load imb.: force 2.6% Step Time Lambda 41020000 820400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97995e+03 1.19008e+04 1.44376e+01 6.60648e+01 -8.90559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40287e+04 -1.49736e+04 -1.23097e+05 3.10435e+04 -9.20536e+04 Temperature Pressure (bar) Constr. rmsd 3.04043e+02 6.82608e+01 1.96618e-04 DD step 41024999 load imb.: force 3.0% Step Time Lambda 41025000 820500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93080e+03 1.20238e+04 2.65242e+01 4.69761e+01 -8.90381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42027e+04 -1.51220e+04 -1.23335e+05 3.03319e+04 -9.30027e+04 Temperature Pressure (bar) Constr. rmsd 2.97074e+02 4.49309e+01 1.90683e-04 DD step 41029999 load imb.: force 2.3% Step Time Lambda 41030000 820600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04428e+03 1.21134e+04 1.06767e+01 4.61568e+01 -8.88681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39391e+04 -1.51338e+04 -1.22726e+05 3.06502e+04 -9.20762e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -9.67947e+01 2.04233e-04 DD step 41034999 load imb.: force 3.5% Step Time Lambda 41035000 820700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93631e+03 1.19150e+04 2.25085e+01 7.04215e+01 -8.91521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38001e+04 -1.50781e+04 -1.23086e+05 3.06915e+04 -9.23946e+04 Temperature Pressure (bar) Constr. rmsd 3.00596e+02 4.07707e+01 2.07218e-04 DD step 41039999 load imb.: force 4.6% Step Time Lambda 41040000 820800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91518e+03 1.19423e+04 1.53673e+01 5.52243e+01 -8.93358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41772e+04 -1.49905e+04 -1.23575e+05 3.05262e+04 -9.30493e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -3.53124e+01 1.98054e-04 DD step 41044999 load imb.: force 2.6% Step Time Lambda 41045000 820900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91905e+03 1.18431e+04 2.37241e+01 3.92073e+01 -8.92292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41375e+04 -1.50035e+04 -1.23545e+05 3.07889e+04 -9.27562e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 -3.77500e+01 1.90104e-04 DD step 41049999 load imb.: force 1.8% Step Time Lambda 41050000 821000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06173e+03 1.17782e+04 3.71519e+01 5.17114e+01 -8.91869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39157e+04 -1.49612e+04 -1.23135e+05 3.08659e+04 -9.22691e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 4.96189e+01 1.93156e-04 DD step 41054999 load imb.: force 2.6% Step Time Lambda 41055000 821100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20686e+03 1.20098e+04 1.67272e+01 6.83282e+01 -8.97815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41978e+04 -1.52359e+04 -1.23913e+05 3.06512e+04 -9.32622e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 1.36651e+01 2.05693e-04 DD step 41059999 load imb.: force 3.2% Step Time Lambda 41060000 821200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03384e+03 1.17299e+04 2.04570e+01 7.10201e+01 -8.90014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34792e+04 -1.50795e+04 -1.22705e+05 3.05520e+04 -9.21528e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 8.15424e+01 1.94268e-04 DD step 41064999 load imb.: force 2.2% Step Time Lambda 41065000 821300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09025e+03 1.18869e+04 2.91258e+01 5.17110e+01 -8.94062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45148e+04 -1.51544e+04 -1.24017e+05 3.03454e+04 -9.36720e+04 Temperature Pressure (bar) Constr. rmsd 2.97207e+02 6.68392e+01 1.93385e-04 DD step 41069999 load imb.: force 2.6% Step Time Lambda 41070000 821400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01286e+03 1.17013e+04 2.08588e+01 6.88771e+01 -8.93352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32983e+04 -1.49620e+04 -1.22792e+05 3.12284e+04 -9.15632e+04 Temperature Pressure (bar) Constr. rmsd 3.05854e+02 2.17178e+01 2.07499e-04 DD step 41074999 load imb.: force 2.1% Step Time Lambda 41075000 821500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06727e+03 1.18866e+04 2.60024e+01 7.26262e+01 -8.96134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.50895e+04 -1.24253e+05 3.08961e+04 -9.33564e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 -4.38223e+01 1.94666e-04 DD step 41079999 load imb.: force 5.1% Step Time Lambda 41080000 821600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12652e+03 1.18657e+04 9.72602e+00 1.01513e+02 -8.89632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.50260e+04 -1.22874e+05 3.04694e+04 -9.24050e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 -3.90562e+00 1.91824e-04 DD step 41084999 load imb.: force 4.0% Step Time Lambda 41085000 821700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10704e+03 1.20855e+04 2.64365e+01 6.92618e+01 -8.88372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38888e+04 -1.51355e+04 -1.22573e+05 3.01329e+04 -9.24403e+04 Temperature Pressure (bar) Constr. rmsd 2.95125e+02 -2.52550e+01 1.90926e-04 DD step 41089999 load imb.: force 2.2% Step Time Lambda 41090000 821800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00569e+03 1.19796e+04 1.24474e+01 6.52570e+01 -8.98022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38283e+04 -1.49265e+04 -1.23494e+05 3.04108e+04 -9.30832e+04 Temperature Pressure (bar) Constr. rmsd 2.97847e+02 -5.39455e+01 2.00046e-04 DD step 41094999 load imb.: force 2.6% Step Time Lambda 41095000 821900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06364e+03 1.18855e+04 2.08153e+01 3.55564e+01 -8.87967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43064e+04 -1.50016e+04 -1.23099e+05 3.06878e+04 -9.24114e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 6.15439e+01 1.98427e-04 DD step 41099999 load imb.: force 3.0% Step Time Lambda 41100000 822000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18065e+03 1.17889e+04 1.12363e+01 4.69818e+01 -8.92600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40148e+04 -1.51043e+04 -1.23351e+05 3.04258e+04 -9.29255e+04 Temperature Pressure (bar) Constr. rmsd 2.97993e+02 -1.01529e+02 2.01714e-04 DD step 41104999 load imb.: force 2.3% Step Time Lambda 41105000 822100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21657e+03 1.18175e+04 1.81925e+01 7.87467e+01 -8.91439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35386e+04 -1.51429e+04 -1.22694e+05 3.05658e+04 -9.21286e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 -6.20071e+00 1.93359e-04 DD step 41109999 load imb.: force 2.6% Step Time Lambda 41110000 822200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07875e+03 1.19294e+04 1.33751e+01 7.47382e+01 -8.88915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42359e+04 -1.50734e+04 -1.23105e+05 3.03940e+04 -9.27105e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 1.41720e+02 1.90914e-04 DD step 41114999 load imb.: force 2.1% Step Time Lambda 41115000 822300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11866e+03 1.18808e+04 1.50383e+01 6.35466e+01 -8.89215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39380e+04 -1.50153e+04 -1.22797e+05 3.07630e+04 -9.20337e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 -8.30200e+01 1.96607e-04 DD step 41119999 load imb.: force 1.7% Step Time Lambda 41120000 822400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99856e+03 1.16581e+04 1.60332e+01 4.26870e+01 -8.92995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33535e+04 -1.47570e+04 -1.22695e+05 3.05878e+04 -9.21068e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 4.37690e+00 1.97419e-04 DD step 41124999 load imb.: force 2.6% Step Time Lambda 41125000 822500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09390e+03 1.15582e+04 1.62208e+01 4.32370e+01 -8.90489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33388e+04 -1.50314e+04 -1.22708e+05 3.04655e+04 -9.22421e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 4.01319e+01 1.95732e-04 Writing checkpoint, step 41126525 at Sun Mar 8 20:34:23 2015 DD step 41129999 load imb.: force 2.6% Step Time Lambda 41130000 822600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97303e+03 1.19676e+04 1.50151e+01 8.48097e+01 -8.91981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41607e+04 -1.49994e+04 -1.23318e+05 3.06000e+04 -9.27176e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -2.34124e+01 2.02546e-04 DD step 41134999 load imb.: force 2.1% Step Time Lambda 41135000 822700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08026e+03 1.19284e+04 2.11197e+01 5.42044e+01 -8.92887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43234e+04 -1.50791e+04 -1.23607e+05 3.07890e+04 -9.28183e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -5.50140e+01 1.92945e-04 DD step 41139999 load imb.: force 1.1% Step Time Lambda 41140000 822800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06104e+03 1.17587e+04 1.10845e+01 4.80244e+01 -8.94792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41677e+04 -1.49691e+04 -1.23737e+05 3.02663e+04 -9.34708e+04 Temperature Pressure (bar) Constr. rmsd 2.96431e+02 2.89562e+01 2.01714e-04 DD step 41144999 load imb.: force 2.3% Step Time Lambda 41145000 822900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03568e+03 1.20148e+04 1.09208e+01 5.47665e+01 -8.94180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39251e+04 -1.50371e+04 -1.23264e+05 3.09210e+04 -9.23431e+04 Temperature Pressure (bar) Constr. rmsd 3.02843e+02 2.95799e+01 2.08926e-04 DD step 41149999 load imb.: force 3.0% Step Time Lambda 41150000 823000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17500e+03 1.21081e+04 7.55454e+00 7.37667e+01 -8.94410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44077e+04 -1.51587e+04 -1.23643e+05 3.06796e+04 -9.29633e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 6.67708e+01 2.10632e-04 DD step 41154999 load imb.: force 3.3% Step Time Lambda 41155000 823100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11319e+03 1.18948e+04 9.38276e+00 6.27767e+01 -8.89969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37608e+04 -1.51914e+04 -1.22869e+05 3.06586e+04 -9.22102e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 -6.32233e+00 2.02509e-04 DD step 41159999 load imb.: force 1.8% Step Time Lambda 41160000 823200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07269e+03 1.20799e+04 9.45654e+00 7.17252e+01 -8.97683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36213e+04 -1.50261e+04 -1.23182e+05 3.08182e+04 -9.23637e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 4.40388e+01 2.00735e-04 DD step 41164999 load imb.: force 2.3% Step Time Lambda 41165000 823300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07223e+03 1.17773e+04 2.39412e+01 6.12139e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33524e+04 -1.49088e+04 -1.22849e+05 3.07748e+04 -9.20747e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 2.51728e+01 2.03788e-04 DD step 41169999 load imb.: force 2.3% Step Time Lambda 41170000 823400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91745e+03 1.17203e+04 3.07652e+01 5.72983e+01 -8.86865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39720e+04 -1.49227e+04 -1.22855e+05 3.03370e+04 -9.25184e+04 Temperature Pressure (bar) Constr. rmsd 2.97124e+02 7.15991e+01 1.91612e-04 DD step 41174999 load imb.: force 1.9% Step Time Lambda 41175000 823500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97671e+03 1.20459e+04 6.60614e+00 4.32602e+01 -8.96432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35017e+04 -1.50868e+04 -1.23159e+05 3.10297e+04 -9.21295e+04 Temperature Pressure (bar) Constr. rmsd 3.03908e+02 -7.31568e+01 2.14480e-04 DD step 41179999 load imb.: force 3.8% Step Time Lambda 41180000 823600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93922e+03 1.19157e+04 1.69850e+01 8.46515e+01 -8.95116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39681e+04 -1.49277e+04 -1.23451e+05 3.08119e+04 -9.26389e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 -1.71245e+01 2.07414e-04 DD step 41184999 load imb.: force 1.4% Step Time Lambda 41185000 823700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08714e+03 1.20958e+04 1.45597e+01 6.15476e+01 -8.97801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38751e+04 -1.51850e+04 -1.23581e+05 2.98480e+04 -9.37331e+04 Temperature Pressure (bar) Constr. rmsd 2.92335e+02 -1.19539e+02 1.97190e-04 DD step 41189999 load imb.: force 3.1% Step Time Lambda 41190000 823800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20288e+03 1.18813e+04 1.89831e+01 4.19235e+01 -8.94200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36786e+04 -1.49115e+04 -1.22865e+05 3.10947e+04 -9.17703e+04 Temperature Pressure (bar) Constr. rmsd 3.04545e+02 1.18681e+02 2.03161e-04 DD step 41194999 load imb.: force 2.6% Step Time Lambda 41195000 823900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10997e+03 1.17913e+04 1.07164e+01 5.98763e+01 -8.93423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40914e+04 -1.49862e+04 -1.23448e+05 3.06109e+04 -9.28371e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 5.46439e+01 1.87755e-04 DD step 41199999 load imb.: force 1.9% Step Time Lambda 41200000 824000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08047e+03 1.19545e+04 1.60659e+01 9.15368e+01 -8.92230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41927e+04 -1.51490e+04 -1.23422e+05 3.10172e+04 -9.24049e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 -4.79014e+00 1.95396e-04 DD step 41204999 load imb.: force 1.8% Step Time Lambda 41205000 824100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84483e+03 1.21443e+04 1.48274e+01 6.17195e+01 -8.89991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46141e+04 -1.50490e+04 -1.23597e+05 3.05998e+04 -9.29967e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 4.36228e+01 2.01992e-04 DD step 41209999 load imb.: force 1.5% Step Time Lambda 41210000 824200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09420e+03 1.19586e+04 7.87903e+00 4.99509e+01 -8.93688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39406e+04 -1.51377e+04 -1.23336e+05 3.04703e+04 -9.28661e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 4.17748e+01 1.82885e-04 DD step 41214999 load imb.: force 2.8% Step Time Lambda 41215000 824300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10920e+03 1.21062e+04 1.67461e+01 6.90338e+01 -8.91962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37250e+04 -1.50925e+04 -1.22713e+05 3.09769e+04 -9.17357e+04 Temperature Pressure (bar) Constr. rmsd 3.03392e+02 -4.24266e+00 1.98048e-04 DD step 41219999 load imb.: force 3.2% Step Time Lambda 41220000 824400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06326e+03 1.20470e+04 1.74390e+01 6.54384e+01 -8.95426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.51511e+04 -1.23988e+05 3.03617e+04 -9.36266e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 -1.51374e+01 2.10436e-04 DD step 41224999 load imb.: force 1.8% Step Time Lambda 41225000 824500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17156e+03 1.18954e+04 1.43857e+01 7.05207e+01 -8.92142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43954e+04 -1.49758e+04 -1.23433e+05 3.02643e+04 -9.31691e+04 Temperature Pressure (bar) Constr. rmsd 2.96412e+02 -5.55806e+01 1.95948e-04 DD step 41229999 load imb.: force 2.3% Step Time Lambda 41230000 824600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15495e+03 1.18742e+04 1.09604e+01 5.95839e+01 -8.91360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33487e+04 -1.50192e+04 -1.22404e+05 3.07650e+04 -9.16392e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 1.93286e+00 1.83764e-04 DD step 41234999 load imb.: force 2.2% Step Time Lambda 41235000 824700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06956e+03 1.18575e+04 1.51978e+01 6.55789e+01 -8.89050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37095e+04 -1.49785e+04 -1.22585e+05 3.07181e+04 -9.18671e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 1.46591e+01 1.93229e-04 DD step 41239999 load imb.: force 2.3% Step Time Lambda 41240000 824800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08230e+03 1.18690e+04 2.18644e+01 4.67813e+01 -8.95687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37381e+04 -1.50278e+04 -1.23315e+05 2.99516e+04 -9.33631e+04 Temperature Pressure (bar) Constr. rmsd 2.93349e+02 -6.15578e+00 1.90057e-04 DD step 41244999 load imb.: force 2.5% Step Time Lambda 41245000 824900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04549e+03 1.19489e+04 2.25725e+01 5.40313e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39374e+04 -1.50838e+04 -1.23206e+05 3.10094e+04 -9.21962e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 -1.39338e+02 2.07278e-04 DD step 41249999 load imb.: force 2.1% Step Time Lambda 41250000 825000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11668e+03 1.16402e+04 9.61677e+00 5.67930e+01 -8.95087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38313e+04 -1.50968e+04 -1.23613e+05 3.06744e+04 -9.29390e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 2.85929e+00 1.99744e-04 DD step 41254999 load imb.: force 3.6% Step Time Lambda 41255000 825100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02909e+03 1.19419e+04 1.31973e+01 7.00783e+01 -8.90580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35246e+04 -1.49614e+04 -1.22490e+05 3.04215e+04 -9.20682e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 1.71879e+01 1.98148e-04 DD step 41259999 load imb.: force 1.8% Step Time Lambda 41260000 825200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01607e+03 1.20503e+04 3.09150e+01 4.49723e+01 -9.00096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37203e+04 -1.50756e+04 -1.23663e+05 3.06320e+04 -9.30312e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 -8.64067e+01 2.01197e-04 DD step 41264999 load imb.: force 1.3% Step Time Lambda 41265000 825300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01166e+03 1.18035e+04 4.49941e+01 4.87064e+01 -8.91069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35488e+04 -1.49476e+04 -1.22694e+05 3.09005e+04 -9.17940e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 -1.80263e+00 1.95135e-04 DD step 41269999 load imb.: force 2.6% Step Time Lambda 41270000 825400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15622e+03 1.20219e+04 1.13864e+01 5.11918e+01 -8.92476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39696e+04 -1.50052e+04 -1.22982e+05 3.11983e+04 -9.17833e+04 Temperature Pressure (bar) Constr. rmsd 3.05560e+02 7.16520e+01 1.97254e-04 DD step 41274999 load imb.: force 4.6% Step Time Lambda 41275000 825500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21532e+03 1.18449e+04 2.75307e+01 4.43101e+01 -8.91722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41424e+04 -1.51268e+04 -1.23309e+05 3.10373e+04 -9.22720e+04 Temperature Pressure (bar) Constr. rmsd 3.03983e+02 6.50985e+01 1.96751e-04 DD step 41279999 load imb.: force 3.8% Step Time Lambda 41280000 825600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.18897e+04 2.38545e+01 5.34763e+01 -8.89444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.51903e+04 -1.23362e+05 3.07820e+04 -9.25804e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 9.04477e+01 1.91525e-04 DD step 41284999 load imb.: force 1.5% Step Time Lambda 41285000 825700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12204e+03 1.19255e+04 2.29515e+01 5.45226e+01 -8.92685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38083e+04 -1.50053e+04 -1.22957e+05 3.07284e+04 -9.22286e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 1.42292e+01 2.00087e-04 DD step 41289999 load imb.: force 4.2% Step Time Lambda 41290000 825800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09024e+03 1.20536e+04 3.71493e+01 3.77592e+01 -8.94361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38140e+04 -1.51067e+04 -1.23138e+05 3.05722e+04 -9.25658e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 6.66195e+00 2.02698e-04 DD step 41294999 load imb.: force 2.4% Step Time Lambda 41295000 825900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17979e+03 1.18317e+04 2.14504e+01 5.41316e+01 -8.90884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38375e+04 -1.51743e+04 -1.23013e+05 3.05535e+04 -9.24597e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 1.43514e+01 1.89073e-04 DD step 41299999 load imb.: force 5.1% Step Time Lambda 41300000 826000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91242e+03 1.20661e+04 1.33421e+01 5.06230e+01 -8.92602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37105e+04 -1.48756e+04 -1.22804e+05 3.07194e+04 -9.20845e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 -3.06734e+00 1.91771e-04 DD step 41304999 load imb.: force 4.2% Step Time Lambda 41305000 826100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88981e+03 1.21170e+04 1.31063e+01 6.12784e+01 -8.94858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44853e+04 -1.51202e+04 -1.24010e+05 3.01941e+04 -9.38159e+04 Temperature Pressure (bar) Constr. rmsd 2.95724e+02 2.69135e+01 1.93544e-04 DD step 41309999 load imb.: force 3.4% Step Time Lambda 41310000 826200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17046e+03 1.18430e+04 1.29695e+01 4.55304e+01 -8.93033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37236e+04 -1.50330e+04 -1.22988e+05 3.01947e+04 -9.27932e+04 Temperature Pressure (bar) Constr. rmsd 2.95730e+02 2.36539e+01 2.08074e-04 DD step 41314999 load imb.: force 1.7% Step Time Lambda 41315000 826300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04846e+03 1.20105e+04 2.23885e+01 5.08704e+01 -8.90508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37711e+04 -1.50277e+04 -1.22717e+05 3.04861e+04 -9.22312e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 -2.97896e+01 1.94635e-04 DD step 41319999 load imb.: force 2.3% Step Time Lambda 41320000 826400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96754e+03 1.20453e+04 1.79378e+01 5.26859e+01 -8.87986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42444e+04 -1.50280e+04 -1.22988e+05 3.11951e+04 -9.17924e+04 Temperature Pressure (bar) Constr. rmsd 3.05528e+02 6.59761e+01 2.15929e-04 DD step 41324999 load imb.: force 2.6% Step Time Lambda 41325000 826500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84675e+03 1.18013e+04 9.00441e+00 6.09814e+01 -8.94290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42452e+04 -1.50118e+04 -1.23968e+05 3.09416e+04 -9.30264e+04 Temperature Pressure (bar) Constr. rmsd 3.03045e+02 1.34659e+01 1.86675e-04 Writing checkpoint, step 41326090 at Sun Mar 8 20:49:23 2015 DD step 41329999 load imb.: force 4.4% Step Time Lambda 41330000 826600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97916e+03 1.18963e+04 1.93705e+01 6.88377e+01 -8.90990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39321e+04 -1.50162e+04 -1.23084e+05 3.11290e+04 -9.19546e+04 Temperature Pressure (bar) Constr. rmsd 3.04881e+02 7.48823e+01 1.93483e-04 DD step 41334999 load imb.: force 1.7% Step Time Lambda 41335000 826700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04601e+03 1.17550e+04 1.49539e+01 6.74072e+01 -8.91621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33928e+04 -1.49109e+04 -1.22582e+05 3.06388e+04 -9.19436e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 1.94273e+01 1.91286e-04 DD step 41339999 load imb.: force 3.5% Step Time Lambda 41340000 826800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92547e+03 1.20260e+04 1.35937e+01 6.80193e+01 -8.88783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.49356e+04 -1.22730e+05 3.04221e+04 -9.23077e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 3.05655e+00 2.00033e-04 DD step 41344999 load imb.: force 5.0% Step Time Lambda 41345000 826900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86354e+03 1.16756e+04 1.22957e+01 8.48980e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33039e+04 -1.47569e+04 -1.22690e+05 3.08071e+04 -9.18830e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 -3.91933e+01 1.95366e-04 DD step 41349999 load imb.: force 3.5% Step Time Lambda 41350000 827000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95933e+03 1.20045e+04 1.03052e+01 7.78189e+01 -8.87348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39098e+04 -1.50839e+04 -1.22677e+05 3.05950e+04 -9.20815e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -1.02544e+02 1.93376e-04 DD step 41354999 load imb.: force 2.4% Step Time Lambda 41355000 827100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88136e+03 1.18370e+04 2.34456e+01 6.54787e+01 -8.94919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36666e+04 -1.50685e+04 -1.23420e+05 3.02191e+04 -9.32007e+04 Temperature Pressure (bar) Constr. rmsd 2.95969e+02 6.80344e+01 2.00031e-04 DD step 41359999 load imb.: force 3.4% Step Time Lambda 41360000 827200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31035e+03 1.17790e+04 2.44406e+01 5.58609e+01 -8.96276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38703e+04 -1.51750e+04 -1.23503e+05 3.04833e+04 -9.30199e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 -1.69444e+01 2.00880e-04 DD step 41364999 load imb.: force 4.2% Step Time Lambda 41365000 827300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99326e+03 1.19585e+04 1.61333e+01 5.63310e+01 -8.92757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42394e+04 -1.50631e+04 -1.23554e+05 3.04029e+04 -9.31512e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 3.28261e+01 1.89725e-04 DD step 41369999 load imb.: force 1.7% Step Time Lambda 41370000 827400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87440e+03 1.18654e+04 9.66715e+00 7.33521e+01 -8.91971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35437e+04 -1.49822e+04 -1.22900e+05 3.06262e+04 -9.22741e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 -4.61524e+01 2.04906e-04 DD step 41374999 load imb.: force 3.0% Step Time Lambda 41375000 827500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95241e+03 1.19118e+04 1.63676e+01 7.66112e+01 -8.87129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41575e+04 -1.49687e+04 -1.22882e+05 3.07920e+04 -9.20899e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 6.90090e+01 1.99507e-04 DD step 41379999 load imb.: force 4.2% Step Time Lambda 41380000 827600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97780e+03 1.16154e+04 1.21060e+01 9.71293e+01 -8.92655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38263e+04 -1.48748e+04 -1.23264e+05 3.01544e+04 -9.31098e+04 Temperature Pressure (bar) Constr. rmsd 2.95336e+02 -3.41323e+01 1.91637e-04 DD step 41384999 load imb.: force 1.8% Step Time Lambda 41385000 827700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99105e+03 1.17065e+04 2.17913e+01 5.33885e+01 -8.93833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30978e+04 -1.48848e+04 -1.22593e+05 3.06280e+04 -9.19652e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 -4.44788e+01 1.95419e-04 DD step 41389999 load imb.: force 3.0% Step Time Lambda 41390000 827800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02750e+03 1.17801e+04 1.57156e+01 5.18303e+01 -8.93169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31820e+04 -1.49183e+04 -1.22542e+05 3.08550e+04 -9.16871e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 -3.88981e+01 1.91111e-04 DD step 41394999 load imb.: force 2.1% Step Time Lambda 41395000 827900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87948e+03 1.19684e+04 1.17263e+01 4.75414e+01 -8.89583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43189e+04 -1.49270e+04 -1.23297e+05 3.05843e+04 -9.27128e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 4.87715e+01 1.97619e-04 DD step 41399999 load imb.: force 2.7% Step Time Lambda 41400000 828000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99333e+03 1.19080e+04 7.05881e+00 4.04345e+01 -8.89991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34066e+04 -1.49457e+04 -1.22403e+05 3.03494e+04 -9.20532e+04 Temperature Pressure (bar) Constr. rmsd 2.97246e+02 -5.58021e+01 1.94712e-04 DD step 41404999 load imb.: force 3.5% Step Time Lambda 41405000 828100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09389e+03 1.17838e+04 1.18859e+01 6.92731e+01 -8.97481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35618e+04 -1.49557e+04 -1.23307e+05 3.06869e+04 -9.26198e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 -5.03974e+01 1.86070e-04 DD step 41409999 load imb.: force 2.1% Step Time Lambda 41410000 828200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79901e+03 1.19383e+04 2.31939e+01 4.83791e+01 -8.93549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41361e+04 -1.50135e+04 -1.23696e+05 3.08787e+04 -9.28169e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 -3.06360e+01 1.87750e-04 DD step 41414999 load imb.: force 1.1% Step Time Lambda 41415000 828300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93025e+03 1.19046e+04 9.18429e+00 5.58061e+01 -8.94707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41832e+04 -1.50337e+04 -1.23788e+05 3.05430e+04 -9.32448e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 3.71351e+01 1.90641e-04 DD step 41419999 load imb.: force 1.8% Step Time Lambda 41420000 828400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09279e+03 1.17493e+04 3.87922e+00 6.31390e+01 -8.92250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37132e+04 -1.49639e+04 -1.22993e+05 3.08862e+04 -9.21069e+04 Temperature Pressure (bar) Constr. rmsd 3.02502e+02 -2.74708e+01 1.97940e-04 DD step 41424999 load imb.: force 4.6% Step Time Lambda 41425000 828500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19547e+03 1.18215e+04 1.41409e+01 7.73453e+01 -8.89885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.49994e+04 -1.22857e+05 3.05545e+04 -9.23020e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 3.67031e+01 2.10741e-04 DD step 41429999 load imb.: force 3.9% Step Time Lambda 41430000 828600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95122e+03 1.19980e+04 6.56240e+00 4.61841e+01 -8.93131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.50948e+04 -1.24029e+05 3.08258e+04 -9.32032e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 4.56030e+00 2.06377e-04 DD step 41434999 load imb.: force 3.4% Step Time Lambda 41435000 828700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97958e+03 1.16702e+04 1.46210e+01 8.23236e+01 -8.89694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33459e+04 -1.48862e+04 -1.22455e+05 3.08891e+04 -9.15657e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 -3.78353e+01 1.99108e-04 DD step 41439999 load imb.: force 3.9% Step Time Lambda 41440000 828800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28731e+03 1.20305e+04 1.04527e+01 7.62972e+01 -8.89383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46746e+04 -1.51143e+04 -1.23323e+05 3.04764e+04 -9.28463e+04 Temperature Pressure (bar) Constr. rmsd 2.98489e+02 -1.92945e+00 1.93755e-04 DD step 41444999 load imb.: force 3.5% Step Time Lambda 41445000 828900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06547e+03 1.18779e+04 1.91086e+01 5.73307e+01 -8.89749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37392e+04 -1.51157e+04 -1.22810e+05 3.00944e+04 -9.27156e+04 Temperature Pressure (bar) Constr. rmsd 2.94748e+02 -6.37245e-01 2.00175e-04 DD step 41449999 load imb.: force 1.4% Step Time Lambda 41450000 829000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01765e+03 1.20411e+04 2.81159e+01 8.00298e+01 -8.92923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41539e+04 -1.50722e+04 -1.23351e+05 3.11196e+04 -9.22318e+04 Temperature Pressure (bar) Constr. rmsd 3.04789e+02 8.06815e+01 2.09074e-04 DD step 41454999 load imb.: force 5.2% Step Time Lambda 41455000 829100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06249e+03 1.20706e+04 8.73720e+00 6.68358e+01 -8.89735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41954e+04 -1.50803e+04 -1.23041e+05 3.01628e+04 -9.28778e+04 Temperature Pressure (bar) Constr. rmsd 2.95418e+02 5.53389e+00 2.01726e-04 DD step 41459999 load imb.: force 2.2% Step Time Lambda 41460000 829200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91319e+03 1.19994e+04 2.47612e+01 5.62933e+01 -8.86783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44559e+04 -1.50462e+04 -1.23187e+05 3.05283e+04 -9.26585e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 -5.75333e+01 1.95554e-04 DD step 41464999 load imb.: force 6.4% Step Time Lambda 41465000 829300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87466e+03 1.19756e+04 1.65720e+01 5.22034e+01 -8.96660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.50214e+04 -1.24096e+05 3.08312e+04 -9.32648e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 4.84580e+01 1.97645e-04 DD step 41469999 load imb.: force 2.8% Step Time Lambda 41470000 829400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99564e+03 1.17772e+04 2.02893e+01 6.81306e+01 -8.93110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38084e+04 -1.48464e+04 -1.23104e+05 3.05149e+04 -9.25896e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 -9.46586e+01 2.00867e-04 DD step 41474999 load imb.: force 3.4% Step Time Lambda 41475000 829500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97910e+03 1.17865e+04 2.03574e+01 5.85076e+01 -8.93050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35363e+04 -1.50338e+04 -1.23031e+05 3.03218e+04 -9.27090e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 -1.22060e+02 2.01487e-04 DD step 41479999 load imb.: force 1.5% Step Time Lambda 41480000 829600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02248e+03 1.17146e+04 1.93817e+01 5.69557e+01 -8.94697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40010e+04 -1.47501e+04 -1.23407e+05 3.03048e+04 -9.31026e+04 Temperature Pressure (bar) Constr. rmsd 2.96809e+02 7.40110e+01 1.97689e-04 DD step 41484999 load imb.: force 1.9% Step Time Lambda 41485000 829700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14259e+03 1.18165e+04 1.98013e+01 5.66461e+01 -8.92595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42738e+04 -1.51022e+04 -1.23600e+05 3.05864e+04 -9.30134e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 3.78083e+01 2.10475e-04 DD step 41489999 load imb.: force 3.4% Step Time Lambda 41490000 829800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08967e+03 1.18253e+04 1.46288e+01 5.69700e+01 -8.93738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35066e+04 -1.49893e+04 -1.22883e+05 3.08065e+04 -9.20766e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 8.62536e+01 1.92803e-04 DD step 41494999 load imb.: force 2.0% Step Time Lambda 41495000 829900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97541e+03 1.18768e+04 1.68242e+01 5.32781e+01 -8.89560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42130e+04 -1.50432e+04 -1.23290e+05 3.05851e+04 -9.27048e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 8.68853e+01 2.10187e-04 DD step 41499999 load imb.: force 4.6% Step Time Lambda 41500000 830000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18194e+03 1.19233e+04 7.08648e+00 6.29873e+01 -8.91300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35760e+04 -1.49991e+04 -1.22530e+05 3.06113e+04 -9.19185e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -1.24517e+02 1.85125e-04 DD step 41504999 load imb.: force 3.6% Step Time Lambda 41505000 830100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27255e+03 1.17114e+04 3.24923e+01 7.25101e+01 -8.96437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35855e+04 -1.49957e+04 -1.23136e+05 3.05846e+04 -9.25513e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 -4.87336e+01 1.93043e-04 DD step 41509999 load imb.: force 2.7% Step Time Lambda 41510000 830200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09225e+03 1.17920e+04 2.37719e+01 4.54798e+01 -8.95946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41408e+04 -1.50487e+04 -1.23831e+05 3.09417e+04 -9.28888e+04 Temperature Pressure (bar) Constr. rmsd 3.03047e+02 1.79761e+01 1.91101e-04 DD step 41514999 load imb.: force 3.2% Step Time Lambda 41515000 830300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06561e+03 1.18029e+04 1.67914e+01 6.03475e+01 -8.94060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35026e+04 -1.49935e+04 -1.22956e+05 3.03111e+04 -9.26452e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 -5.40318e+01 1.85241e-04 DD step 41519999 load imb.: force 2.5% Step Time Lambda 41520000 830400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04349e+03 1.18792e+04 7.54862e+00 5.04096e+01 -8.98625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36002e+04 -1.49020e+04 -1.23384e+05 3.09428e+04 -9.24413e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 -7.43282e+01 2.02154e-04 DD step 41524999 load imb.: force 2.4% Step Time Lambda 41525000 830500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09372e+03 1.17606e+04 1.39117e+01 5.73831e+01 -8.93674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38673e+04 -1.50195e+04 -1.23329e+05 3.08489e+04 -9.24797e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 -2.26261e+01 1.94017e-04 Writing checkpoint, step 41525405 at Sun Mar 8 21:04:23 2015 DD step 41529999 load imb.: force 3.2% Step Time Lambda 41530000 830600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99537e+03 1.19005e+04 1.67732e+01 5.13627e+01 -8.90827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43973e+04 -1.50682e+04 -1.23584e+05 3.06937e+04 -9.28906e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 5.18711e+01 1.95365e-04 DD step 41534999 load imb.: force 5.5% Step Time Lambda 41535000 830700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91281e+03 1.20170e+04 1.30467e+01 6.42536e+01 -8.91174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42214e+04 -1.50950e+04 -1.23427e+05 3.10041e+04 -9.24226e+04 Temperature Pressure (bar) Constr. rmsd 3.03657e+02 -5.79779e+01 1.94721e-04 DD step 41539999 load imb.: force 3.1% Step Time Lambda 41540000 830800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15407e+03 1.21176e+04 1.18293e+01 5.11477e+01 -8.96298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41943e+04 -1.51648e+04 -1.23654e+05 3.06435e+04 -9.30107e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 -6.63485e+01 2.08335e-04 DD step 41544999 load imb.: force 3.2% Step Time Lambda 41545000 830900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08109e+03 1.18573e+04 2.50294e+01 5.90965e+01 -8.90901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43560e+04 -1.51024e+04 -1.23526e+05 3.09161e+04 -9.26100e+04 Temperature Pressure (bar) Constr. rmsd 3.02796e+02 1.23909e+01 2.13891e-04 DD step 41549999 load imb.: force 2.6% Step Time Lambda 41550000 831000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24300e+03 1.18674e+04 1.67054e+01 5.30638e+01 -8.88419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44058e+04 -1.51585e+04 -1.23226e+05 3.05127e+04 -9.27134e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 6.03328e+01 1.95826e-04 DD step 41554999 load imb.: force 1.6% Step Time Lambda 41555000 831100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03668e+03 1.17008e+04 1.11448e+01 4.43473e+01 -8.88621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34946e+04 -1.49175e+04 -1.22481e+05 3.09024e+04 -9.15789e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 4.44221e+00 2.05611e-04 DD step 41559999 load imb.: force 2.8% Step Time Lambda 41560000 831200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07779e+03 1.18006e+04 1.79589e+01 5.19927e+01 -8.88087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39755e+04 -1.50930e+04 -1.22929e+05 3.04972e+04 -9.24318e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 1.46834e+02 1.96819e-04 DD step 41564999 load imb.: force 2.7% Step Time Lambda 41565000 831300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00219e+03 1.17666e+04 7.91565e+00 5.98920e+01 -8.95407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34923e+04 -1.48448e+04 -1.23041e+05 3.03132e+04 -9.27280e+04 Temperature Pressure (bar) Constr. rmsd 2.96891e+02 -8.39891e+01 1.99448e-04 DD step 41569999 load imb.: force 2.1% Step Time Lambda 41570000 831400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17592e+03 1.19626e+04 2.49454e+01 5.73375e+01 -8.90026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39775e+04 -1.50669e+04 -1.22826e+05 3.07767e+04 -9.20494e+04 Temperature Pressure (bar) Constr. rmsd 3.01430e+02 1.82003e+01 2.01062e-04 DD step 41574999 load imb.: force 3.4% Step Time Lambda 41575000 831500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99580e+03 1.18514e+04 1.26970e+01 8.12075e+01 -8.92348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40395e+04 -1.50434e+04 -1.23377e+05 3.03298e+04 -9.30468e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 -4.46189e+01 1.87980e-04 DD step 41579999 load imb.: force 2.0% Step Time Lambda 41580000 831600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19878e+03 1.18443e+04 1.67859e+01 7.49547e+01 -8.89510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38693e+04 -1.49740e+04 -1.22659e+05 3.02439e+04 -9.24155e+04 Temperature Pressure (bar) Constr. rmsd 2.96212e+02 6.66102e+01 1.86790e-04 DD step 41584999 load imb.: force 4.3% Step Time Lambda 41585000 831700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99286e+03 1.17650e+04 1.76091e+01 9.09431e+01 -8.92252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37799e+04 -1.49249e+04 -1.23064e+05 3.05411e+04 -9.25226e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 2.68727e+01 1.93211e-04 DD step 41589999 load imb.: force 2.9% Step Time Lambda 41590000 831800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89349e+03 1.17625e+04 1.58866e+01 6.62257e+01 -8.85250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37179e+04 -1.48888e+04 -1.22394e+05 3.00494e+04 -9.23441e+04 Temperature Pressure (bar) Constr. rmsd 2.94307e+02 -2.27457e+01 1.93746e-04 DD step 41594999 load imb.: force 4.1% Step Time Lambda 41595000 831900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09347e+03 1.18345e+04 1.48883e+01 5.27667e+01 -8.87830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40841e+04 -1.49875e+04 -1.22859e+05 3.11295e+04 -9.17294e+04 Temperature Pressure (bar) Constr. rmsd 3.04886e+02 5.11726e+01 1.92695e-04 DD step 41599999 load imb.: force 3.0% Step Time Lambda 41600000 832000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12721e+03 1.19682e+04 1.13159e+01 6.85444e+01 -8.89927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39720e+04 -1.51692e+04 -1.22959e+05 3.02035e+04 -9.27550e+04 Temperature Pressure (bar) Constr. rmsd 2.95816e+02 6.14313e+01 1.95872e-04 DD step 41604999 load imb.: force 4.0% Step Time Lambda 41605000 832100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08572e+03 1.18461e+04 2.06236e+01 6.75210e+01 -8.95175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37751e+04 -1.49978e+04 -1.23270e+05 3.02016e+04 -9.30689e+04 Temperature Pressure (bar) Constr. rmsd 2.95797e+02 1.61851e+01 1.89945e-04 DD step 41609999 load imb.: force 1.8% Step Time Lambda 41610000 832200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13730e+03 1.17207e+04 8.65184e+00 7.60284e+01 -8.94775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38286e+04 -1.49729e+04 -1.23336e+05 3.08038e+04 -9.25326e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 6.62602e+01 2.03016e-04 DD step 41614999 load imb.: force 1.7% Step Time Lambda 41615000 832300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06772e+03 1.16618e+04 1.82438e+01 5.21937e+01 -8.94656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35509e+04 -1.48751e+04 -1.23092e+05 3.11885e+04 -9.19032e+04 Temperature Pressure (bar) Constr. rmsd 3.05464e+02 3.95921e+01 1.92868e-04 DD step 41619999 load imb.: force 1.9% Step Time Lambda 41620000 832400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10148e+03 1.19884e+04 1.83400e+01 9.14155e+01 -8.97812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42133e+04 -1.50466e+04 -1.23841e+05 3.05260e+04 -9.33155e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 1.63778e+01 1.95521e-04 DD step 41624999 load imb.: force 1.5% Step Time Lambda 41625000 832500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92882e+03 1.20833e+04 1.12103e+01 6.43575e+01 -8.90911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49128e+04 -1.51406e+04 -1.24057e+05 3.06459e+04 -9.34109e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 -2.94254e+01 1.97565e-04 DD step 41629999 load imb.: force 4.4% Step Time Lambda 41630000 832600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02916e+03 1.19818e+04 1.26680e+01 7.51688e+01 -8.89820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.49645e+04 -1.22878e+05 3.09625e+04 -9.19157e+04 Temperature Pressure (bar) Constr. rmsd 3.03250e+02 1.81648e+01 1.96865e-04 DD step 41634999 load imb.: force 3.6% Step Time Lambda 41635000 832700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05398e+03 1.18384e+04 2.08060e+01 6.80768e+01 -8.98276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40128e+04 -1.49692e+04 -1.23828e+05 3.07077e+04 -9.31205e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -8.40485e+01 1.89052e-04 DD step 41639999 load imb.: force 3.4% Step Time Lambda 41640000 832800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01313e+03 1.17305e+04 1.83739e+01 6.96330e+01 -8.96513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31638e+04 -1.47908e+04 -1.22774e+05 3.08826e+04 -9.18917e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 -8.55303e+01 2.01821e-04 DD step 41644999 load imb.: force 2.9% Step Time Lambda 41645000 832900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10809e+03 1.16613e+04 1.54202e+01 4.88847e+01 -8.94882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33814e+04 -1.49495e+04 -1.22985e+05 3.08850e+04 -9.21004e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 -5.28865e+01 1.89784e-04 DD step 41649999 load imb.: force 2.2% Step Time Lambda 41650000 833000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79954e+03 1.19418e+04 1.28577e+01 6.72998e+01 -8.87301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46847e+04 -1.48567e+04 -1.23450e+05 3.08434e+04 -9.26066e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 1.05029e+02 2.00122e-04 DD step 41654999 load imb.: force 2.7% Step Time Lambda 41655000 833100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88202e+03 1.16674e+04 2.04718e+01 7.77493e+01 -8.86167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41196e+04 -1.50809e+04 -1.23170e+05 3.06427e+04 -9.25269e+04 Temperature Pressure (bar) Constr. rmsd 3.00118e+02 1.06976e+01 1.92178e-04 DD step 41659999 load imb.: force 4.6% Step Time Lambda 41660000 833200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12079e+03 1.19210e+04 3.70887e+01 5.38294e+01 -9.02102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36812e+04 -1.49711e+04 -1.23730e+05 3.11195e+04 -9.26103e+04 Temperature Pressure (bar) Constr. rmsd 3.04788e+02 1.66308e+01 1.93175e-04 DD step 41664999 load imb.: force 2.5% Step Time Lambda 41665000 833300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08306e+03 1.19637e+04 1.57062e+01 4.97827e+01 -8.89537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42378e+04 -1.50579e+04 -1.23137e+05 3.04236e+04 -9.27136e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 7.80042e+01 1.87363e-04 DD step 41669999 load imb.: force 2.2% Step Time Lambda 41670000 833400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92927e+03 1.18732e+04 2.29132e+01 5.91242e+01 -8.94835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31256e+04 -1.49491e+04 -1.22674e+05 3.00636e+04 -9.26100e+04 Temperature Pressure (bar) Constr. rmsd 2.94446e+02 -8.34931e+01 1.89220e-04 DD step 41674999 load imb.: force 3.2% Step Time Lambda 41675000 833500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94827e+03 1.18177e+04 1.22215e+01 7.04258e+01 -8.96266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41256e+04 -1.49545e+04 -1.23858e+05 3.04363e+04 -9.34219e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 -3.34001e+01 1.92590e-04 DD step 41679999 load imb.: force 2.2% Step Time Lambda 41680000 833600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00078e+03 1.18764e+04 1.09607e+01 5.57165e+01 -8.94021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35394e+04 -1.50641e+04 -1.23062e+05 3.10209e+04 -9.20408e+04 Temperature Pressure (bar) Constr. rmsd 3.03822e+02 2.24793e+01 2.06113e-04 DD step 41684999 load imb.: force 2.8% Step Time Lambda 41685000 833700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13568e+03 1.18685e+04 2.14741e+01 4.55361e+01 -8.91745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41592e+04 -1.50193e+04 -1.23282e+05 3.04144e+04 -9.28675e+04 Temperature Pressure (bar) Constr. rmsd 2.97882e+02 -2.67782e+01 1.95489e-04 DD step 41689999 load imb.: force 3.6% Step Time Lambda 41690000 833800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99073e+03 1.19638e+04 2.79962e+01 5.23514e+01 -8.93559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38100e+04 -1.49122e+04 -1.23043e+05 3.05222e+04 -9.25211e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 -1.34109e+01 2.03168e-04 DD step 41694999 load imb.: force 2.5% Step Time Lambda 41695000 833900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95121e+03 1.18634e+04 3.19447e+01 5.15955e+01 -8.91504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40159e+04 -1.51108e+04 -1.23379e+05 3.09871e+04 -9.23918e+04 Temperature Pressure (bar) Constr. rmsd 3.03491e+02 -6.91301e+01 2.05248e-04 DD step 41699999 load imb.: force 2.8% Step Time Lambda 41700000 834000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06425e+03 1.19887e+04 3.07853e+01 4.08821e+01 -8.92255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38241e+04 -1.50725e+04 -1.22997e+05 3.04892e+04 -9.25082e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 7.17694e+01 2.01954e-04 DD step 41704999 load imb.: force 1.9% Step Time Lambda 41705000 834100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05165e+03 1.19041e+04 9.18819e+00 4.61107e+01 -8.97632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34486e+04 -1.49325e+04 -1.23133e+05 3.11429e+04 -9.19903e+04 Temperature Pressure (bar) Constr. rmsd 3.05017e+02 3.68052e+01 2.03690e-04 DD step 41709999 load imb.: force 2.5% Step Time Lambda 41710000 834200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15366e+03 1.18112e+04 1.87365e+01 6.63904e+01 -8.93950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41644e+04 -1.50073e+04 -1.23517e+05 3.04002e+04 -9.31165e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 3.45982e+01 2.07875e-04 DD step 41714999 load imb.: force 3.3% Step Time Lambda 41715000 834300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08495e+03 1.19127e+04 1.02988e+01 4.40522e+01 -8.93003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40591e+04 -1.49787e+04 -1.23286e+05 3.06163e+04 -9.26698e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 -1.43201e+02 1.94067e-04 DD step 41719999 load imb.: force 2.1% Step Time Lambda 41720000 834400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99913e+03 1.16130e+04 1.45286e+01 3.79236e+01 -8.94455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34479e+04 -1.49255e+04 -1.23154e+05 3.05431e+04 -9.26112e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 7.48463e+01 1.87891e-04 Writing checkpoint, step 41724895 at Sun Mar 8 21:19:23 2015 DD step 41724999 load imb.: force 2.4% Step Time Lambda 41725000 834500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06795e+03 1.18902e+04 2.34858e+01 6.19554e+01 -8.93665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38264e+04 -1.51458e+04 -1.23295e+05 3.06997e+04 -9.25954e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 2.54284e+01 1.98598e-04 DD step 41729999 load imb.: force 2.3% Step Time Lambda 41730000 834600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97303e+03 1.19006e+04 1.99097e+01 5.48540e+01 -8.92411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38291e+04 -1.50647e+04 -1.23186e+05 3.02429e+04 -9.29436e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 -1.21541e+02 1.93655e-04 DD step 41734999 load imb.: force 3.9% Step Time Lambda 41735000 834700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08263e+03 1.18544e+04 2.12841e+01 6.37672e+01 -8.96904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34115e+04 -1.49792e+04 -1.23059e+05 3.04844e+04 -9.25747e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 4.91292e+01 1.90824e-04 DD step 41739999 load imb.: force 2.4% Step Time Lambda 41740000 834800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06245e+03 1.19257e+04 1.85743e+01 6.26830e+01 -8.92291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42380e+04 -1.50316e+04 -1.23429e+05 3.05040e+04 -9.29253e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 2.66386e+01 2.01352e-04 DD step 41744999 load imb.: force 2.4% Step Time Lambda 41745000 834900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00060e+03 1.19927e+04 1.63177e+01 6.19604e+01 -8.88394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44495e+04 -1.50664e+04 -1.23284e+05 3.09768e+04 -9.23070e+04 Temperature Pressure (bar) Constr. rmsd 3.03390e+02 7.50665e+01 2.05373e-04 DD step 41749999 load imb.: force 3.5% Step Time Lambda 41750000 835000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01441e+03 1.19637e+04 1.42152e+01 7.49220e+01 -8.83581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46636e+04 -1.50666e+04 -1.23021e+05 3.05952e+04 -9.24257e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 1.54503e+01 1.92604e-04 DD step 41754999 load imb.: force 1.9% Step Time Lambda 41755000 835100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99022e+03 1.17944e+04 2.11589e+01 6.41913e+01 -8.95958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38424e+04 -1.50424e+04 -1.23611e+05 3.04265e+04 -9.31842e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 -3.66033e+01 1.93450e-04 DD step 41759999 load imb.: force 2.0% Step Time Lambda 41760000 835200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03998e+03 1.20678e+04 2.02681e+01 5.06877e+01 -8.86443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38886e+04 -1.51108e+04 -1.22465e+05 3.08519e+04 -9.16132e+04 Temperature Pressure (bar) Constr. rmsd 3.02167e+02 1.53470e+01 2.01302e-04 DD step 41764999 load imb.: force 2.6% Step Time Lambda 41765000 835300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19309e+03 1.19338e+04 1.54765e+01 4.60004e+01 -8.91468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43023e+04 -1.50974e+04 -1.23358e+05 3.05777e+04 -9.27804e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 1.64938e+01 1.90439e-04 DD step 41769999 load imb.: force 1.5% Step Time Lambda 41770000 835400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06550e+03 1.19266e+04 1.37064e+01 7.04711e+01 -8.94411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37523e+04 -1.49737e+04 -1.23091e+05 3.04548e+04 -9.26361e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 1.97622e+00 1.98455e-04 DD step 41774999 load imb.: force 3.0% Step Time Lambda 41775000 835500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95171e+03 1.18550e+04 8.25275e+00 6.25596e+01 -8.90112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42241e+04 -1.49076e+04 -1.23265e+05 3.08178e+04 -9.24476e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 1.59343e+01 2.00227e-04 DD step 41779999 load imb.: force 1.9% Step Time Lambda 41780000 835600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98958e+03 1.18185e+04 1.05637e+01 6.07942e+01 -8.95387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37525e+04 -1.49682e+04 -1.23380e+05 3.12223e+04 -9.21577e+04 Temperature Pressure (bar) Constr. rmsd 3.05795e+02 -1.99268e+01 1.91125e-04 DD step 41784999 load imb.: force 1.8% Step Time Lambda 41785000 835700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18077e+03 1.18651e+04 7.67165e+00 6.04554e+01 -8.93035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44582e+04 -1.50647e+04 -1.23712e+05 3.08346e+04 -9.28778e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 7.72127e+01 1.99881e-04 DD step 41789999 load imb.: force 5.6% Step Time Lambda 41790000 835800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03573e+03 1.14731e+04 2.71686e+01 6.23343e+01 -8.89183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34482e+04 -1.47422e+04 -1.22510e+05 3.05344e+04 -9.19758e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 2.23509e+01 1.89376e-04 DD step 41794999 load imb.: force 1.7% Step Time Lambda 41795000 835900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88478e+03 1.16928e+04 3.94320e+01 5.99118e+01 -8.90154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32725e+04 -1.48111e+04 -1.22422e+05 3.05770e+04 -9.18451e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -5.92521e+01 1.92545e-04 DD step 41799999 load imb.: force 2.1% Step Time Lambda 41800000 836000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94366e+03 1.19913e+04 7.73965e+00 4.38817e+01 -8.92945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41631e+04 -1.50829e+04 -1.23554e+05 3.05376e+04 -9.30163e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 -5.06646e+00 1.91227e-04 DD step 41804999 load imb.: force 3.3% Step Time Lambda 41805000 836100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32265e+03 1.17488e+04 1.59614e+01 3.75002e+01 -8.98535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41052e+04 -1.49616e+04 -1.23795e+05 3.04644e+04 -9.33309e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 7.92860e+01 1.95753e-04 DD step 41809999 load imb.: force 5.4% Step Time Lambda 41810000 836200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98563e+03 1.18175e+04 1.66966e+01 7.43948e+01 -8.93145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34336e+04 -1.50160e+04 -1.22870e+05 3.00640e+04 -9.28058e+04 Temperature Pressure (bar) Constr. rmsd 2.94451e+02 4.80573e+01 2.00959e-04 DD step 41814999 load imb.: force 1.4% Step Time Lambda 41815000 836300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36357e+03 1.20081e+04 7.03350e+00 6.53981e+01 -8.92968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42942e+04 -1.51937e+04 -1.23341e+05 3.04630e+04 -9.28776e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 1.42718e+00 1.96281e-04 DD step 41819999 load imb.: force 2.9% Step Time Lambda 41820000 836400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91605e+03 1.16174e+04 1.15805e+01 5.48831e+01 -8.92893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38481e+04 -1.48344e+04 -1.23372e+05 3.07630e+04 -9.26090e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 5.62523e+01 1.80478e-04 DD step 41824999 load imb.: force 4.7% Step Time Lambda 41825000 836500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88982e+03 1.20172e+04 1.78711e+01 6.17397e+01 -8.89877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44262e+04 -1.51180e+04 -1.23545e+05 3.06101e+04 -9.29351e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 6.36875e+01 2.02774e-04 DD step 41829999 load imb.: force 5.7% Step Time Lambda 41830000 836600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80869e+03 1.19095e+04 1.10542e+01 6.75444e+01 -8.88731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37719e+04 -1.49434e+04 -1.22792e+05 3.05548e+04 -9.22368e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -2.35177e+01 2.05914e-04 DD step 41834999 load imb.: force 2.4% Step Time Lambda 41835000 836700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15034e+03 1.19607e+04 1.66938e+01 4.33796e+01 -8.91298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38195e+04 -1.50731e+04 -1.22851e+05 3.05053e+04 -9.23460e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -8.56888e+01 1.88088e-04 DD step 41839999 load imb.: force 3.1% Step Time Lambda 41840000 836800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03772e+03 1.17843e+04 2.64259e+01 6.46752e+01 -8.94617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41702e+04 -1.49437e+04 -1.23662e+05 3.08799e+04 -9.27825e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 1.37097e+01 1.95309e-04 DD step 41844999 load imb.: force 4.7% Step Time Lambda 41845000 836900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17824e+03 1.18797e+04 1.11683e+01 3.02351e+01 -8.89404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39630e+04 -1.50783e+04 -1.22882e+05 3.04815e+04 -9.24009e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 7.43821e+01 1.91852e-04 DD step 41849999 load imb.: force 4.4% Step Time Lambda 41850000 837000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04913e+03 1.16011e+04 1.37388e+01 6.42919e+01 -8.93279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36012e+04 -1.48327e+04 -1.23033e+05 3.04984e+04 -9.25350e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 1.55858e+01 1.87111e-04 DD step 41854999 load imb.: force 4.4% Step Time Lambda 41855000 837100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91701e+03 1.19477e+04 1.82357e+01 4.68807e+01 -8.89668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38910e+04 -1.49104e+04 -1.22838e+05 3.05591e+04 -9.22794e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -5.85053e+01 2.01964e-04 DD step 41859999 load imb.: force 4.6% Step Time Lambda 41860000 837200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96324e+03 1.19866e+04 7.79175e+00 6.65781e+01 -8.89424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41941e+04 -1.50665e+04 -1.23179e+05 3.06349e+04 -9.25438e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 7.04615e+01 2.01013e-04 DD step 41864999 load imb.: force 3.5% Step Time Lambda 41865000 837300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93116e+03 1.18235e+04 1.99882e+01 7.39141e+01 -8.83511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41990e+04 -1.48596e+04 -1.22561e+05 3.05402e+04 -9.20209e+04 Temperature Pressure (bar) Constr. rmsd 2.99114e+02 -5.16441e+01 1.96544e-04 DD step 41869999 load imb.: force 2.4% Step Time Lambda 41870000 837400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02008e+03 1.19504e+04 1.30837e+01 5.45103e+01 -8.91802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39613e+04 -1.50550e+04 -1.23158e+05 3.07370e+04 -9.24214e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 1.89905e+01 2.03122e-04 DD step 41874999 load imb.: force 4.0% Step Time Lambda 41875000 837500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99923e+03 1.15645e+04 1.65284e+01 5.85351e+01 -8.88111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38117e+04 -1.49784e+04 -1.22962e+05 3.09631e+04 -9.19994e+04 Temperature Pressure (bar) Constr. rmsd 3.03256e+02 8.05792e+01 1.96805e-04 DD step 41879999 load imb.: force 3.6% Step Time Lambda 41880000 837600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98387e+03 1.19420e+04 2.20084e+01 6.42964e+01 -8.87488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33617e+04 -1.49088e+04 -1.22007e+05 3.10007e+04 -9.10064e+04 Temperature Pressure (bar) Constr. rmsd 3.03624e+02 -1.63502e+01 1.86947e-04 DD step 41884999 load imb.: force 2.7% Step Time Lambda 41885000 837700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07272e+03 1.18431e+04 7.01010e+00 6.70812e+01 -8.94568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41366e+04 -1.50016e+04 -1.23605e+05 3.01544e+04 -9.34508e+04 Temperature Pressure (bar) Constr. rmsd 2.95335e+02 -8.94079e+00 1.86740e-04 DD step 41889999 load imb.: force 3.8% Step Time Lambda 41890000 837800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97072e+03 1.21886e+04 1.33827e+01 5.18074e+01 -8.93815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41486e+04 -1.51328e+04 -1.23438e+05 3.06910e+04 -9.27473e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 -1.00273e+02 2.09270e-04 DD step 41894999 load imb.: force 2.4% Step Time Lambda 41895000 837900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11855e+03 1.19090e+04 9.08646e+00 7.66934e+01 -8.99100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37292e+04 -1.49519e+04 -1.23478e+05 3.08972e+04 -9.25805e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 -5.78823e+01 1.92967e-04 DD step 41899999 load imb.: force 1.6% Step Time Lambda 41900000 838000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97143e+03 1.19502e+04 2.09057e+01 8.41932e+01 -8.90390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47379e+04 -1.50469e+04 -1.23797e+05 3.07756e+04 -9.30215e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 -2.36712e+01 1.97669e-04 DD step 41904999 load imb.: force 1.7% Step Time Lambda 41905000 838100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90237e+03 1.17409e+04 8.99116e+00 7.36201e+01 -8.99449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39590e+04 -1.49148e+04 -1.24093e+05 3.09971e+04 -9.30957e+04 Temperature Pressure (bar) Constr. rmsd 3.03589e+02 3.97170e+00 1.93539e-04 DD step 41909999 load imb.: force 2.4% Step Time Lambda 41910000 838200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15727e+03 1.17998e+04 1.65280e+01 5.83495e+01 -9.00324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30897e+04 -1.49728e+04 -1.23063e+05 3.06877e+04 -9.23752e+04 Temperature Pressure (bar) Constr. rmsd 3.00558e+02 -3.28684e+01 2.05402e-04 DD step 41914999 load imb.: force 2.5% Step Time Lambda 41915000 838300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24441e+03 1.18020e+04 1.60491e+01 7.15613e+01 -8.93940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35304e+04 -1.50863e+04 -1.22877e+05 3.09060e+04 -9.19708e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 -2.72013e+01 1.88129e-04 DD step 41919999 load imb.: force 2.9% Step Time Lambda 41920000 838400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07938e+03 1.17827e+04 3.01743e+01 3.98838e+01 -8.98934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39907e+04 -1.50700e+04 -1.24022e+05 3.08836e+04 -9.31383e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 1.82069e+01 2.00036e-04 Writing checkpoint, step 41924340 at Sun Mar 8 21:34:23 2015 DD step 41924999 load imb.: force 4.3% Step Time Lambda 41925000 838500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10357e+03 1.19043e+04 2.21321e+01 5.83845e+01 -8.93493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41260e+04 -1.51558e+04 -1.23543e+05 3.04720e+04 -9.30708e+04 Temperature Pressure (bar) Constr. rmsd 2.98446e+02 5.48102e+01 1.95765e-04 DD step 41929999 load imb.: force 5.5% Step Time Lambda 41930000 838600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02515e+03 1.18253e+04 3.40990e+01 5.11804e+01 -8.93780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34785e+04 -1.49340e+04 -1.22855e+05 3.08186e+04 -9.20362e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 9.99191e+01 2.00456e-04 DD step 41934999 load imb.: force 4.4% Step Time Lambda 41935000 838700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17814e+03 1.17597e+04 1.82404e+01 5.27999e+01 -8.92454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42519e+04 -1.50890e+04 -1.23578e+05 3.06916e+04 -9.28859e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 5.77521e+01 2.03113e-04 DD step 41939999 load imb.: force 4.4% Step Time Lambda 41940000 838800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04731e+03 1.19273e+04 8.49988e+00 6.24652e+01 -8.91268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36544e+04 -1.50653e+04 -1.22801e+05 3.02868e+04 -9.25141e+04 Temperature Pressure (bar) Constr. rmsd 2.96632e+02 -9.71671e+01 2.01104e-04 DD step 41944999 load imb.: force 3.4% Step Time Lambda 41945000 838900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13910e+03 1.20257e+04 2.49683e+01 6.96281e+01 -8.94778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37280e+04 -1.50316e+04 -1.22978e+05 3.09335e+04 -9.20445e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 -5.00249e+01 2.02453e-04 DD step 41949999 load imb.: force 3.8% Step Time Lambda 41950000 839000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11801e+03 1.19859e+04 1.74136e+01 6.09715e+01 -8.89897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48342e+04 -1.51136e+04 -1.23755e+05 3.05808e+04 -9.31744e+04 Temperature Pressure (bar) Constr. rmsd 2.99511e+02 7.38023e+01 1.94208e-04 DD step 41954999 load imb.: force 1.9% Step Time Lambda 41955000 839100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09232e+03 1.19045e+04 1.41271e+01 4.85984e+01 -8.97273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39891e+04 -1.49596e+04 -1.23616e+05 3.08514e+04 -9.27650e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 6.59311e+01 1.95862e-04 DD step 41959999 load imb.: force 5.3% Step Time Lambda 41960000 839200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10815e+03 1.19474e+04 1.97937e+01 5.05214e+01 -8.94877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49544e+04 -1.51925e+04 -1.24509e+05 3.07358e+04 -9.37729e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 7.53831e+01 2.05530e-04 DD step 41964999 load imb.: force 3.2% Step Time Lambda 41965000 839300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97515e+03 1.18401e+04 2.01553e+01 5.53758e+01 -8.92818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.50984e+04 -1.23642e+05 3.06890e+04 -9.29528e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 1.89519e+01 1.92963e-04 DD step 41969999 load imb.: force 3.7% Step Time Lambda 41970000 839400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02335e+03 1.18428e+04 2.16635e+01 4.93481e+01 -8.93398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41132e+04 -1.51480e+04 -1.23664e+05 3.09038e+04 -9.27600e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 -6.12212e+01 1.97190e-04 DD step 41974999 load imb.: force 3.2% Step Time Lambda 41975000 839500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95535e+03 1.17474e+04 2.31553e+01 6.46469e+01 -8.93289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38486e+04 -1.48366e+04 -1.23224e+05 3.09297e+04 -9.22939e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 -1.22769e+01 1.96880e-04 DD step 41979999 load imb.: force 2.5% Step Time Lambda 41980000 839600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15093e+03 1.18214e+04 1.10837e+01 4.94799e+01 -8.92506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.51900e+04 -1.23613e+05 3.04159e+04 -9.31974e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 2.68179e+01 1.88698e-04 DD step 41984999 load imb.: force 2.8% Step Time Lambda 41985000 839700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98321e+03 1.19976e+04 2.15956e+01 7.01410e+01 -8.96967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40549e+04 -1.51506e+04 -1.23830e+05 3.08665e+04 -9.29632e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 8.62102e+01 2.01584e-04 DD step 41989999 load imb.: force 2.9% Step Time Lambda 41990000 839800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89368e+03 1.17281e+04 1.62426e+01 6.39417e+01 -8.94644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37478e+04 -1.49156e+04 -1.23426e+05 3.04795e+04 -9.29463e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 -2.13533e+01 1.97283e-04 DD step 41994999 load imb.: force 2.2% Step Time Lambda 41995000 839900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03528e+03 1.17236e+04 1.32807e+01 6.82057e+01 -8.86252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40913e+04 -1.50067e+04 -1.22883e+05 3.10898e+04 -9.17931e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 5.67712e+01 1.96061e-04 DD step 41999999 load imb.: force 4.2% Step Time Lambda 42000000 840000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05161e+03 1.20378e+04 7.86774e+00 7.29526e+01 -8.92359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37679e+04 -1.50313e+04 -1.22865e+05 3.10742e+04 -9.17906e+04 Temperature Pressure (bar) Constr. rmsd 3.04344e+02 3.43062e+01 1.96158e-04 DD step 42004999 load imb.: force 2.0% Step Time Lambda 42005000 840100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22390e+03 1.19942e+04 1.75729e+01 4.25013e+01 -8.86197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45356e+04 -1.52583e+04 -1.23135e+05 3.10074e+04 -9.21280e+04 Temperature Pressure (bar) Constr. rmsd 3.03689e+02 1.56500e+02 1.94395e-04 DD step 42009999 load imb.: force 2.5% Step Time Lambda 42010000 840200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06140e+03 1.18354e+04 2.07146e+01 6.67961e+01 -8.98546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40813e+04 -1.49579e+04 -1.23910e+05 3.03597e+04 -9.35498e+04 Temperature Pressure (bar) Constr. rmsd 2.97346e+02 -8.57750e+00 1.87323e-04 DD step 42014999 load imb.: force 2.0% Step Time Lambda 42015000 840300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09477e+03 1.19856e+04 1.89245e+01 4.99330e+01 -8.99959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43643e+04 -1.49426e+04 -1.24154e+05 3.07781e+04 -9.33755e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 1.12623e+02 1.97340e-04 DD step 42019999 load imb.: force 4.7% Step Time Lambda 42020000 840400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95713e+03 1.17921e+04 1.61639e+01 4.91487e+01 -8.93138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33640e+04 -1.48195e+04 -1.22683e+05 3.07045e+04 -9.19783e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -9.90065e+01 1.96947e-04 DD step 42024999 load imb.: force 4.7% Step Time Lambda 42025000 840500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02500e+03 1.20635e+04 1.81531e+01 7.88564e+01 -8.92626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.50930e+04 -1.23933e+05 3.06114e+04 -9.33219e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -8.03380e+00 1.86297e-04 DD step 42029999 load imb.: force 1.9% Step Time Lambda 42030000 840600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09304e+03 1.17736e+04 2.03160e+01 5.27433e+01 -8.99869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.49855e+04 -1.23939e+05 3.03642e+04 -9.35745e+04 Temperature Pressure (bar) Constr. rmsd 2.97390e+02 6.25281e+01 1.92809e-04 DD step 42034999 load imb.: force 2.2% Step Time Lambda 42035000 840700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93406e+03 1.19032e+04 2.22987e+01 6.72724e+01 -8.95616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38763e+04 -1.50726e+04 -1.23584e+05 3.03257e+04 -9.32579e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 -2.98520e+01 1.89253e-04 DD step 42039999 load imb.: force 2.9% Step Time Lambda 42040000 840800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07496e+03 1.17665e+04 2.61882e+01 7.63756e+01 -8.92163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36760e+04 -1.49266e+04 -1.22875e+05 3.15456e+04 -9.13293e+04 Temperature Pressure (bar) Constr. rmsd 3.08961e+02 -4.77824e+01 2.08976e-04 DD step 42044999 load imb.: force 2.3% Step Time Lambda 42045000 840900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03062e+03 1.17616e+04 1.39649e+01 6.58320e+01 -8.92675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38737e+04 -1.50378e+04 -1.23307e+05 3.04682e+04 -9.28387e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 6.68932e+01 1.96115e-04 DD step 42049999 load imb.: force 2.5% Step Time Lambda 42050000 841000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27692e+03 1.17328e+04 1.26756e+01 7.77893e+01 -8.92860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38936e+04 -1.49686e+04 -1.23048e+05 3.08176e+04 -9.22304e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 1.70303e+01 1.90816e-04 DD step 42054999 load imb.: force 1.8% Step Time Lambda 42055000 841100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88461e+03 1.15831e+04 1.79686e+01 6.56259e+01 -8.88744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34054e+04 -1.48475e+04 -1.22576e+05 3.06331e+04 -9.19430e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 6.91717e+01 1.88003e-04 DD step 42059999 load imb.: force 2.7% Step Time Lambda 42060000 841200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87416e+03 1.19258e+04 2.51280e+01 7.79605e+01 -8.94687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38800e+04 -1.49074e+04 -1.23353e+05 3.12035e+04 -9.21496e+04 Temperature Pressure (bar) Constr. rmsd 3.05610e+02 -2.57153e+01 2.10186e-04 DD step 42064999 load imb.: force 3.2% Step Time Lambda 42065000 841300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97135e+03 1.17584e+04 2.55597e+01 6.13555e+01 -8.91542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42368e+04 -1.51911e+04 -1.23765e+05 3.07192e+04 -9.30462e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 -5.81483e+01 1.87100e-04 DD step 42069999 load imb.: force 2.7% Step Time Lambda 42070000 841400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91878e+03 1.20609e+04 2.40697e+01 6.34666e+01 -8.94014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44706e+04 -1.50313e+04 -1.23836e+05 3.10367e+04 -9.27993e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 6.19643e+01 2.00898e-04 DD step 42074999 load imb.: force 2.7% Step Time Lambda 42075000 841500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16501e+03 1.19990e+04 1.75354e+01 6.58363e+01 -8.92539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35950e+04 -1.50370e+04 -1.22638e+05 3.06782e+04 -9.19603e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -5.20542e+01 2.05966e-04 DD step 42079999 load imb.: force 1.9% Step Time Lambda 42080000 841600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17750e+03 1.19938e+04 1.99308e+01 4.32342e+01 -8.88645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42259e+04 -1.51291e+04 -1.22985e+05 3.04506e+04 -9.25344e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -1.12958e+01 1.87874e-04 DD step 42084999 load imb.: force 1.5% Step Time Lambda 42085000 841700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04473e+03 1.18531e+04 2.07990e+01 8.50701e+01 -8.95255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38851e+04 -1.49997e+04 -1.23407e+05 3.04497e+04 -9.29569e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 -2.52478e+01 1.90309e-04 DD step 42089999 load imb.: force 4.5% Step Time Lambda 42090000 841800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08510e+03 1.21389e+04 1.64504e+01 6.12239e+01 -8.91213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.51414e+04 -1.23493e+05 3.01849e+04 -9.33083e+04 Temperature Pressure (bar) Constr. rmsd 2.95634e+02 -2.98434e+01 2.01377e-04 DD step 42094999 load imb.: force 2.8% Step Time Lambda 42095000 841900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80250e+03 1.18331e+04 2.67086e+01 7.62275e+01 -8.92477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40821e+04 -1.49725e+04 -1.23564e+05 3.07873e+04 -9.27765e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 5.73079e+00 1.98111e-04 DD step 42099999 load imb.: force 2.7% Step Time Lambda 42100000 842000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01271e+03 1.18522e+04 1.38378e+01 4.45725e+01 -8.91140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43833e+04 -1.49741e+04 -1.23548e+05 3.02469e+04 -9.33011e+04 Temperature Pressure (bar) Constr. rmsd 2.96241e+02 -3.21405e+01 1.89166e-04 DD step 42104999 load imb.: force 4.9% Step Time Lambda 42105000 842100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15809e+03 1.18690e+04 1.57590e+01 5.07217e+01 -8.90416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43149e+04 -1.50030e+04 -1.23266e+05 3.05480e+04 -9.27179e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -1.02519e+02 1.99108e-04 DD step 42109999 load imb.: force 2.6% Step Time Lambda 42110000 842200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91141e+03 1.20154e+04 1.81827e+01 3.94228e+01 -8.90420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42989e+04 -1.50794e+04 -1.23436e+05 3.07344e+04 -9.27015e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 -3.61914e+01 2.05465e-04 DD step 42114999 load imb.: force 3.5% Step Time Lambda 42115000 842300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04370e+03 1.21363e+04 9.73827e+00 4.65584e+01 -8.94271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44131e+04 -1.50850e+04 -1.23689e+05 3.05288e+04 -9.31601e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 1.58887e+01 1.99949e-04 DD step 42119999 load imb.: force 2.1% Step Time Lambda 42120000 842400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31347e+03 1.16588e+04 1.40770e+01 5.44041e+01 -8.97391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41115e+04 -1.50642e+04 -1.23874e+05 3.07659e+04 -9.31081e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 5.46743e+01 1.99295e-04 Writing checkpoint, step 42123585 at Sun Mar 8 21:49:23 2015 DD step 42124999 load imb.: force 2.4% Step Time Lambda 42125000 842500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90332e+03 1.20426e+04 1.67441e+01 6.12852e+01 -8.86959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45629e+04 -1.50430e+04 -1.23278e+05 3.06859e+04 -9.25920e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 -3.97901e+01 1.90671e-04 DD step 42129999 load imb.: force 1.7% Step Time Lambda 42130000 842600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93377e+03 1.20404e+04 3.01008e+01 5.39339e+01 -8.96599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38036e+04 -1.50203e+04 -1.23426e+05 3.07624e+04 -9.26632e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -1.90382e+01 2.00440e-04 DD step 42134999 load imb.: force 1.9% Step Time Lambda 42135000 842700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90327e+03 1.20393e+04 1.85363e+01 7.13437e+01 -8.95696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41000e+04 -1.49525e+04 -1.23590e+05 3.06681e+04 -9.29215e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 9.61164e-01 1.90974e-04 DD step 42139999 load imb.: force 1.0% Step Time Lambda 42140000 842800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13244e+03 1.20758e+04 2.47593e+01 4.93048e+01 -8.92565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41216e+04 -1.51717e+04 -1.23267e+05 3.04923e+04 -9.27751e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -2.20190e+01 1.97929e-04 DD step 42144999 load imb.: force 1.9% Step Time Lambda 42145000 842900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09097e+03 1.17297e+04 2.05737e+01 4.17389e+01 -8.90818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37103e+04 -1.50079e+04 -1.22917e+05 3.07283e+04 -9.21887e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 -4.80423e+01 1.92187e-04 DD step 42149999 load imb.: force 1.5% Step Time Lambda 42150000 843000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04922e+03 1.20220e+04 1.88248e+01 4.46082e+01 -8.93755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41048e+04 -1.50972e+04 -1.23443e+05 3.07800e+04 -9.26629e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 6.19759e+01 1.96552e-04 DD step 42154999 load imb.: force 3.9% Step Time Lambda 42155000 843100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83587e+03 1.17943e+04 2.63522e+01 7.90353e+01 -8.90832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34589e+04 -1.49166e+04 -1.22723e+05 3.09943e+04 -9.17289e+04 Temperature Pressure (bar) Constr. rmsd 3.03562e+02 -4.98542e+01 2.03305e-04 DD step 42159999 load imb.: force 2.9% Step Time Lambda 42160000 843200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21600e+03 1.22478e+04 1.23540e+01 4.83247e+01 -8.88256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48448e+04 -1.51380e+04 -1.23284e+05 3.04093e+04 -9.28746e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 9.28665e-01 1.91616e-04 DD step 42164999 load imb.: force 2.9% Step Time Lambda 42165000 843300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18504e+03 1.19626e+04 8.24559e+00 7.73200e+01 -8.95368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.50355e+04 -1.23529e+05 3.06090e+04 -9.29198e+04 Temperature Pressure (bar) Constr. rmsd 2.99788e+02 1.49617e+02 2.10991e-04 DD step 42169999 load imb.: force 2.1% Step Time Lambda 42170000 843400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94751e+03 1.19064e+04 1.70192e+01 5.35964e+01 -8.90556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40339e+04 -1.49974e+04 -1.23162e+05 3.09255e+04 -9.22368e+04 Temperature Pressure (bar) Constr. rmsd 3.02888e+02 -3.70990e+01 2.01005e-04 DD step 42174999 load imb.: force 2.7% Step Time Lambda 42175000 843500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15375e+03 1.16771e+04 1.33695e+01 4.44074e+01 -8.88507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36076e+04 -1.48777e+04 -1.22447e+05 3.08452e+04 -9.16021e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -2.47003e+01 1.92621e-04 DD step 42179999 load imb.: force 2.6% Step Time Lambda 42180000 843600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91306e+03 1.17355e+04 2.56931e+01 7.33245e+01 -8.93614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34174e+04 -1.49083e+04 -1.22940e+05 3.07373e+04 -9.22023e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 4.66294e+01 1.99756e-04 DD step 42184999 load imb.: force 3.6% Step Time Lambda 42185000 843700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12130e+03 1.16992e+04 1.79839e+01 5.60139e+01 -8.96309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36269e+04 -1.49983e+04 -1.23362e+05 3.09541e+04 -9.24075e+04 Temperature Pressure (bar) Constr. rmsd 3.03168e+02 5.32496e+01 2.07546e-04 DD step 42189999 load imb.: force 2.2% Step Time Lambda 42190000 843800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28247e+03 1.19616e+04 1.01407e+01 5.43606e+01 -8.95155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42109e+04 -1.52275e+04 -1.23645e+05 3.06292e+04 -9.30161e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 6.45941e+01 2.02576e-04 DD step 42194999 load imb.: force 3.0% Step Time Lambda 42195000 843900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99795e+03 1.17769e+04 1.51590e+01 5.25644e+01 -8.95053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37661e+04 -1.49091e+04 -1.23338e+05 3.02874e+04 -9.30506e+04 Temperature Pressure (bar) Constr. rmsd 2.96638e+02 5.76001e+01 2.02448e-04 DD step 42199999 load imb.: force 2.7% Step Time Lambda 42200000 844000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19289e+03 1.17616e+04 1.98785e+01 6.69680e+01 -8.96486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38216e+04 -1.50348e+04 -1.23464e+05 3.09130e+04 -9.25507e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 2.26590e+01 1.97778e-04 DD step 42204999 load imb.: force 2.9% Step Time Lambda 42205000 844100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04032e+03 1.17914e+04 1.26441e+01 6.07875e+01 -8.97176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40117e+04 -1.49738e+04 -1.23798e+05 3.07053e+04 -9.30926e+04 Temperature Pressure (bar) Constr. rmsd 3.00731e+02 2.32771e+01 1.99971e-04 DD step 42209999 load imb.: force 3.2% Step Time Lambda 42210000 844200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08116e+03 1.20386e+04 4.99544e+00 6.97641e+01 -8.85396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41542e+04 -1.51428e+04 -1.22642e+05 3.05838e+04 -9.20582e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 -9.28794e+00 1.87678e-04 DD step 42214999 load imb.: force 3.4% Step Time Lambda 42215000 844300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96314e+03 1.18744e+04 1.56358e+01 5.04668e+01 -8.91565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37736e+04 -1.48707e+04 -1.22897e+05 3.08348e+04 -9.20624e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 7.24016e+01 1.91830e-04 DD step 42219999 load imb.: force 2.1% Step Time Lambda 42220000 844400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16931e+03 1.20015e+04 1.34822e+01 6.18107e+01 -8.87618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40048e+04 -1.50587e+04 -1.22579e+05 3.06062e+04 -9.19731e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 1.63622e+01 1.99717e-04 DD step 42224999 load imb.: force 2.1% Step Time Lambda 42225000 844500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15344e+03 1.19246e+04 1.76334e+01 7.13387e+01 -8.93931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47876e+04 -1.51411e+04 -1.24155e+05 2.99717e+04 -9.41831e+04 Temperature Pressure (bar) Constr. rmsd 2.93546e+02 7.74930e+01 1.90108e-04 DD step 42229999 load imb.: force 3.8% Step Time Lambda 42230000 844600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13810e+03 1.16870e+04 1.57186e+01 5.17722e+01 -8.94060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36666e+04 -1.49395e+04 -1.23120e+05 3.01936e+04 -9.29259e+04 Temperature Pressure (bar) Constr. rmsd 2.95720e+02 7.14602e+01 2.03415e-04 DD step 42234999 load imb.: force 3.7% Step Time Lambda 42235000 844700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96142e+03 1.18483e+04 1.18553e+01 7.25863e+01 -8.92755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39475e+04 -1.51122e+04 -1.23441e+05 3.10135e+04 -9.24275e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 6.46439e+01 1.90644e-04 DD step 42239999 load imb.: force 3.4% Step Time Lambda 42240000 844800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98523e+03 1.18536e+04 9.51222e+00 7.37243e+01 -8.97826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37558e+04 -1.50017e+04 -1.23618e+05 3.06212e+04 -9.29969e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 -2.92427e+01 2.11294e-04 DD step 42244999 load imb.: force 3.5% Step Time Lambda 42245000 844900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92319e+03 1.18416e+04 3.05598e+01 7.79177e+01 -8.91226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36091e+04 -1.49839e+04 -1.22842e+05 3.04213e+04 -9.24210e+04 Temperature Pressure (bar) Constr. rmsd 2.97949e+02 4.05410e+01 1.96769e-04 DD step 42249999 load imb.: force 4.7% Step Time Lambda 42250000 845000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11401e+03 1.19162e+04 1.13129e+01 7.47694e+01 -8.95897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38362e+04 -1.50862e+04 -1.23396e+05 3.08509e+04 -9.25449e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -1.41402e+01 1.97179e-04 DD step 42254999 load imb.: force 4.0% Step Time Lambda 42255000 845100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95899e+03 1.20027e+04 2.15710e+01 5.96308e+01 -8.87839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41539e+04 -1.50419e+04 -1.22937e+05 3.06308e+04 -9.23061e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 8.36907e+01 1.99158e-04 DD step 42259999 load imb.: force 1.0% Step Time Lambda 42260000 845200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81654e+03 1.18979e+04 6.78658e+00 7.39421e+01 -8.87594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37710e+04 -1.49513e+04 -1.22687e+05 3.11646e+04 -9.15220e+04 Temperature Pressure (bar) Constr. rmsd 3.05230e+02 1.63885e+00 1.95860e-04 DD step 42264999 load imb.: force 3.0% Step Time Lambda 42265000 845300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02039e+03 1.20161e+04 9.37661e+00 5.87601e+01 -8.92129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44494e+04 -1.51174e+04 -1.23675e+05 3.11242e+04 -9.25508e+04 Temperature Pressure (bar) Constr. rmsd 3.04834e+02 3.22251e+01 2.00150e-04 DD step 42269999 load imb.: force 4.3% Step Time Lambda 42270000 845400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81778e+03 1.17023e+04 1.82214e+01 8.43073e+01 -8.89935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34637e+04 -1.48920e+04 -1.22727e+05 3.05768e+04 -9.21497e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 8.67703e+01 1.91809e-04 DD step 42274999 load imb.: force 3.5% Step Time Lambda 42275000 845500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10912e+03 1.21704e+04 1.12118e+01 3.58181e+01 -8.91639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45403e+04 -1.52978e+04 -1.23676e+05 3.07753e+04 -9.29002e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 3.16420e+01 1.95633e-04 DD step 42279999 load imb.: force 3.1% Step Time Lambda 42280000 845600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10728e+03 1.20098e+04 1.44798e+01 4.99850e+01 -8.92044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43359e+04 -1.50824e+04 -1.23441e+05 3.06631e+04 -9.27781e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 7.39474e+01 1.99231e-04 DD step 42284999 load imb.: force 2.4% Step Time Lambda 42285000 845700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01027e+03 1.18637e+04 1.02510e+01 4.44043e+01 -8.93509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33123e+04 -1.49827e+04 -1.22717e+05 3.06809e+04 -9.20363e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -6.08235e+01 1.96108e-04 DD step 42289999 load imb.: force 3.0% Step Time Lambda 42290000 845800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23566e+03 1.20386e+04 1.69505e+01 6.30514e+01 -8.94964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39685e+04 -1.51785e+04 -1.23289e+05 3.07318e+04 -9.25574e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 -2.74317e+01 1.84689e-04 DD step 42294999 load imb.: force 4.2% Step Time Lambda 42295000 845900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97214e+03 1.17598e+04 1.62313e+01 5.64940e+01 -8.88094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41643e+04 -1.49912e+04 -1.23160e+05 3.04082e+04 -9.27520e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 -9.35793e+01 1.87047e-04 DD step 42299999 load imb.: force 2.2% Step Time Lambda 42300000 846000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25345e+03 1.18985e+04 1.83499e+01 6.40276e+01 -8.92960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37803e+04 -1.49732e+04 -1.22815e+05 3.06680e+04 -9.21472e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 9.71268e+01 1.92139e-04 DD step 42304999 load imb.: force 2.5% Step Time Lambda 42305000 846100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14247e+03 1.19730e+04 2.33758e+01 6.28131e+01 -8.94650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39480e+04 -1.50365e+04 -1.23248e+05 3.00966e+04 -9.31513e+04 Temperature Pressure (bar) Constr. rmsd 2.94769e+02 -4.13806e+01 2.03139e-04 DD step 42309999 load imb.: force 3.5% Step Time Lambda 42310000 846200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91899e+03 1.19722e+04 2.71817e+01 6.98107e+01 -8.89439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41771e+04 -1.50063e+04 -1.23139e+05 3.07674e+04 -9.23718e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 -4.26529e+01 2.00737e-04 DD step 42314999 load imb.: force 1.5% Step Time Lambda 42315000 846300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02248e+03 1.17759e+04 1.74949e+01 3.97768e+01 -8.88437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38804e+04 -1.49904e+04 -1.22859e+05 3.05861e+04 -9.22728e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 -1.32324e+01 1.95826e-04 DD step 42319999 load imb.: force 2.1% Step Time Lambda 42320000 846400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15991e+03 1.16848e+04 1.84059e+01 7.56107e+01 -8.93651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38894e+04 -1.49610e+04 -1.23277e+05 3.07381e+04 -9.25387e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -5.59601e+01 1.92949e-04 Writing checkpoint, step 42322765 at Sun Mar 8 22:04:23 2015 DD step 42324999 load imb.: force 2.6% Step Time Lambda 42325000 846500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99445e+03 1.18087e+04 8.36437e+00 7.31504e+01 -8.90853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40915e+04 -1.49678e+04 -1.23260e+05 3.10541e+04 -9.22060e+04 Temperature Pressure (bar) Constr. rmsd 3.04147e+02 8.54801e+01 1.99830e-04 DD step 42329999 load imb.: force 2.4% Step Time Lambda 42330000 846600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17081e+03 1.18691e+04 1.61635e+01 7.55521e+01 -8.96216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34592e+04 -1.50451e+04 -1.22994e+05 3.09365e+04 -9.20578e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 8.69757e+01 1.95968e-04 DD step 42334999 load imb.: force 3.2% Step Time Lambda 42335000 846700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06250e+03 1.20727e+04 1.97466e+01 6.34267e+01 -8.90816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37323e+04 -1.51708e+04 -1.22766e+05 3.01102e+04 -9.26561e+04 Temperature Pressure (bar) Constr. rmsd 2.94903e+02 -1.18367e+02 1.97044e-04 DD step 42339999 load imb.: force 1.6% Step Time Lambda 42340000 846800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98833e+03 1.17906e+04 4.65162e+01 5.32405e+01 -8.89038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43796e+04 -1.48772e+04 -1.23282e+05 3.09085e+04 -9.23733e+04 Temperature Pressure (bar) Constr. rmsd 3.02722e+02 -5.45894e+00 1.91137e-04 DD step 42344999 load imb.: force 2.8% Step Time Lambda 42345000 846900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83456e+03 1.18436e+04 1.95368e+01 8.77534e+01 -8.88973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38710e+04 -1.49297e+04 -1.22913e+05 3.04521e+04 -9.24605e+04 Temperature Pressure (bar) Constr. rmsd 2.98251e+02 3.46613e+01 2.02088e-04 DD step 42349999 load imb.: force 1.6% Step Time Lambda 42350000 847000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88115e+03 1.20067e+04 8.54054e+00 7.37055e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39468e+04 -1.50732e+04 -1.23539e+05 3.11744e+04 -9.23644e+04 Temperature Pressure (bar) Constr. rmsd 3.05325e+02 4.97023e+01 1.93113e-04 DD step 42354999 load imb.: force 1.6% Step Time Lambda 42355000 847100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84839e+03 1.20016e+04 1.65290e+01 6.33496e+01 -8.89066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41074e+04 -1.49536e+04 -1.23038e+05 3.02924e+04 -9.27453e+04 Temperature Pressure (bar) Constr. rmsd 2.96687e+02 6.70829e+01 1.85428e-04 DD step 42359999 load imb.: force 3.6% Step Time Lambda 42360000 847200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94786e+03 1.18161e+04 1.27294e+01 5.27129e+01 -8.86171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34317e+04 -1.48780e+04 -1.22097e+05 3.07989e+04 -9.12985e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -4.02154e+01 2.00565e-04 DD step 42364999 load imb.: force 1.3% Step Time Lambda 42365000 847300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19956e+03 1.18821e+04 1.09939e+01 7.61487e+01 -8.89191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45316e+04 -1.50037e+04 -1.23286e+05 3.05715e+04 -9.27141e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 1.85301e+01 1.89173e-04 DD step 42369999 load imb.: force 2.6% Step Time Lambda 42370000 847400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13526e+03 1.17134e+04 1.90650e+01 6.14359e+01 -8.88017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38070e+04 -1.50354e+04 -1.22715e+05 3.04601e+04 -9.22548e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 5.25621e+01 2.08236e-04 DD step 42374999 load imb.: force 2.2% Step Time Lambda 42375000 847500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09219e+03 1.19111e+04 1.10741e+01 6.02416e+01 -8.90975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38649e+04 -1.50913e+04 -1.22979e+05 3.06901e+04 -9.22891e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 1.78077e+01 1.86184e-04 DD step 42379999 load imb.: force 3.8% Step Time Lambda 42380000 847600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12196e+03 1.19433e+04 1.85404e+01 6.43578e+01 -8.89635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42834e+04 -1.51148e+04 -1.23213e+05 3.02321e+04 -9.29814e+04 Temperature Pressure (bar) Constr. rmsd 2.96097e+02 -4.10085e+01 1.98109e-04 DD step 42384999 load imb.: force 4.9% Step Time Lambda 42385000 847700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07262e+03 1.19985e+04 1.10645e+01 7.79598e+01 -8.92183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43627e+04 -1.51482e+04 -1.23569e+05 3.03035e+04 -9.32656e+04 Temperature Pressure (bar) Constr. rmsd 2.96796e+02 6.11494e+01 1.90653e-04 DD step 42389999 load imb.: force 2.6% Step Time Lambda 42390000 847800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82888e+03 1.20858e+04 3.28667e+01 6.63769e+01 -8.91926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42884e+04 -1.50465e+04 -1.23513e+05 3.05960e+04 -9.29175e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 -1.33128e+01 2.03940e-04 DD step 42394999 load imb.: force 1.8% Step Time Lambda 42395000 847900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05338e+03 1.17270e+04 2.66699e+01 6.97883e+01 -8.84693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45190e+04 -1.50303e+04 -1.23142e+05 3.02112e+04 -9.29306e+04 Temperature Pressure (bar) Constr. rmsd 2.95892e+02 6.00467e+01 1.89859e-04 DD step 42399999 load imb.: force 2.1% Step Time Lambda 42400000 848000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26919e+03 1.19007e+04 2.39939e+01 4.90616e+01 -8.92298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40690e+04 -1.49648e+04 -1.23021e+05 3.07956e+04 -9.22250e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 1.28042e+01 2.03214e-04 DD step 42404999 load imb.: force 4.3% Step Time Lambda 42405000 848100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10740e+03 1.18794e+04 1.08616e+01 5.99329e+01 -8.91750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40029e+04 -1.51463e+04 -1.23267e+05 3.06871e+04 -9.25794e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 1.22336e+02 2.07684e-04 DD step 42409999 load imb.: force 3.4% Step Time Lambda 42410000 848200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17779e+03 1.17544e+04 2.31712e+01 5.25533e+01 -8.93865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33824e+04 -1.48250e+04 -1.22586e+05 3.02959e+04 -9.22901e+04 Temperature Pressure (bar) Constr. rmsd 2.96722e+02 2.74071e+01 1.96963e-04 DD step 42414999 load imb.: force 2.0% Step Time Lambda 42415000 848300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18720e+03 1.19499e+04 1.50685e+01 7.87408e+01 -8.93419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44081e+04 -1.51022e+04 -1.23621e+05 3.05464e+04 -9.30749e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 -9.28379e+01 2.03503e-04 DD step 42419999 load imb.: force 3.2% Step Time Lambda 42420000 848400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95897e+03 1.17544e+04 1.28477e+01 3.83571e+01 -8.95764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36492e+04 -1.49537e+04 -1.23415e+05 3.06651e+04 -9.27498e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 4.48739e+01 2.00135e-04 DD step 42424999 load imb.: force 3.2% Step Time Lambda 42425000 848500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03766e+03 1.18158e+04 2.40112e+01 5.78268e+01 -8.94782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40157e+04 -1.50913e+04 -1.23650e+05 3.05590e+04 -9.30907e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -2.29711e+01 2.03819e-04 DD step 42429999 load imb.: force 2.8% Step Time Lambda 42430000 848600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00499e+03 1.19438e+04 1.44611e+01 6.37986e+01 -8.91260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35815e+04 -1.49845e+04 -1.22665e+05 3.07887e+04 -9.18762e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 -7.77763e+01 1.93198e-04 DD step 42434999 load imb.: force 5.5% Step Time Lambda 42435000 848700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24289e+03 1.17084e+04 2.99477e+01 7.40147e+01 -8.93760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35136e+04 -1.49654e+04 -1.22800e+05 3.08258e+04 -9.19740e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 -4.18464e+00 2.01182e-04 DD step 42439999 load imb.: force 1.9% Step Time Lambda 42440000 848800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05160e+03 1.20046e+04 2.37292e+01 6.21380e+01 -8.89264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44007e+04 -1.51282e+04 -1.23313e+05 3.05716e+04 -9.27416e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -5.17948e+01 2.00048e-04 DD step 42444999 load imb.: force 3.1% Step Time Lambda 42445000 848900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99566e+03 1.17780e+04 2.47329e+01 7.44728e+01 -8.90075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38692e+04 -1.50347e+04 -1.23039e+05 3.06761e+04 -9.23625e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 -2.22052e+00 1.98172e-04 DD step 42449999 load imb.: force 1.8% Step Time Lambda 42450000 849000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30225e+03 1.20143e+04 1.56001e+01 6.78947e+01 -8.90024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40813e+04 -1.51053e+04 -1.22789e+05 3.01653e+04 -9.26237e+04 Temperature Pressure (bar) Constr. rmsd 2.95442e+02 -9.18086e+01 1.83352e-04 DD step 42454999 load imb.: force 3.5% Step Time Lambda 42455000 849100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68342e+03 1.17130e+04 9.28420e+00 6.76814e+01 -8.93292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35348e+04 -1.48471e+04 -1.23238e+05 3.06618e+04 -9.25758e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 -6.20617e+01 1.99483e-04 DD step 42459999 load imb.: force 2.1% Step Time Lambda 42460000 849200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86430e+03 1.19494e+04 2.02482e+01 6.04801e+01 -8.92715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34527e+04 -1.49893e+04 -1.22819e+05 3.07166e+04 -9.21025e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 -1.55854e+01 2.02513e-04 DD step 42464999 load imb.: force 2.4% Step Time Lambda 42465000 849300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86326e+03 1.16347e+04 2.72951e+01 4.21045e+01 -8.84710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37450e+04 -1.48307e+04 -1.22479e+05 3.04660e+04 -9.20132e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 9.05572e+01 1.90869e-04 DD step 42469999 load imb.: force 1.9% Step Time Lambda 42470000 849400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13151e+03 1.19698e+04 1.46221e+01 5.43737e+01 -8.98369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40700e+04 -1.50629e+04 -1.23799e+05 3.03618e+04 -9.34377e+04 Temperature Pressure (bar) Constr. rmsd 2.97367e+02 4.04752e+01 2.03013e-04 DD step 42474999 load imb.: force 3.3% Step Time Lambda 42475000 849500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05936e+03 1.18106e+04 2.43335e+01 5.73179e+01 -8.95036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38122e+04 -1.50046e+04 -1.23369e+05 3.06213e+04 -9.27474e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 9.55350e+01 1.92889e-04 DD step 42479999 load imb.: force 2.6% Step Time Lambda 42480000 849600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12338e+03 1.19729e+04 2.44025e+01 4.61415e+01 -8.94840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44017e+04 -1.50534e+04 -1.23772e+05 3.02001e+04 -9.35722e+04 Temperature Pressure (bar) Constr. rmsd 2.95783e+02 -5.73598e+01 1.96333e-04 DD step 42484999 load imb.: force 2.4% Step Time Lambda 42485000 849700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99016e+03 1.18914e+04 1.93199e+01 5.17677e+01 -8.92972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38466e+04 -1.49759e+04 -1.23167e+05 3.00819e+04 -9.30851e+04 Temperature Pressure (bar) Constr. rmsd 2.94626e+02 4.03435e+01 1.92839e-04 DD step 42489999 load imb.: force 5.0% Step Time Lambda 42490000 849800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03684e+03 1.19462e+04 2.49955e+01 5.00910e+01 -8.89481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43870e+04 -1.50130e+04 -1.23290e+05 3.09623e+04 -9.23276e+04 Temperature Pressure (bar) Constr. rmsd 3.03249e+02 3.98067e+01 1.92247e-04 DD step 42494999 load imb.: force 3.6% Step Time Lambda 42495000 849900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92644e+03 1.19223e+04 3.20351e+01 7.11109e+01 -8.96206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33942e+04 -1.49595e+04 -1.23022e+05 3.16271e+04 -9.13954e+04 Temperature Pressure (bar) Constr. rmsd 3.09759e+02 3.92437e+01 2.11304e-04 DD step 42499999 load imb.: force 2.9% Step Time Lambda 42500000 850000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82194e+03 1.20196e+04 1.62412e+01 6.11393e+01 -8.91542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38557e+04 -1.49147e+04 -1.23006e+05 3.05462e+04 -9.24595e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -9.66334e+01 2.02122e-04 DD step 42504999 load imb.: force 4.1% Step Time Lambda 42505000 850100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01386e+03 1.17504e+04 1.41194e+01 6.98499e+01 -8.94266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40005e+04 -1.49891e+04 -1.23568e+05 3.06386e+04 -9.29294e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 1.18408e+01 1.91261e-04 DD step 42509999 load imb.: force 2.2% Step Time Lambda 42510000 850200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05350e+03 1.18406e+04 2.82369e+01 7.26406e+01 -8.90428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38882e+04 -1.49293e+04 -1.22865e+05 3.09757e+04 -9.18897e+04 Temperature Pressure (bar) Constr. rmsd 3.03379e+02 -7.50193e+01 1.96861e-04 DD step 42514999 load imb.: force 1.7% Step Time Lambda 42515000 850300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20790e+03 1.20979e+04 1.82350e+01 5.26142e+01 -8.90896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42741e+04 -1.50793e+04 -1.23066e+05 3.05312e+04 -9.25352e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 1.77103e+00 1.96419e-04 DD step 42519999 load imb.: force 2.3% Step Time Lambda 42520000 850400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09271e+03 1.17818e+04 2.49480e+01 6.00802e+01 -8.88550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42086e+04 -1.50450e+04 -1.23149e+05 3.07587e+04 -9.23904e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 -2.32543e+01 2.01967e-04 Writing checkpoint, step 42522005 at Sun Mar 8 22:19:23 2015 DD step 42524999 load imb.: force 1.0% Step Time Lambda 42525000 850500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87367e+03 1.20177e+04 3.06685e+01 7.11097e+01 -8.95428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44493e+04 -1.50721e+04 -1.24071e+05 3.08327e+04 -9.32383e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 4.96465e+01 2.03683e-04 DD step 42529999 load imb.: force 2.1% Step Time Lambda 42530000 850600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07018e+03 1.20444e+04 2.20239e+01 5.64361e+01 -8.92623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46311e+04 -1.52293e+04 -1.23930e+05 3.11452e+04 -9.27844e+04 Temperature Pressure (bar) Constr. rmsd 3.05040e+02 -3.15822e+01 2.03844e-04 DD step 42534999 load imb.: force 2.3% Step Time Lambda 42535000 850700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10449e+03 1.18463e+04 2.51855e+01 5.70469e+01 -8.94721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38266e+04 -1.50237e+04 -1.23289e+05 3.10321e+04 -9.22574e+04 Temperature Pressure (bar) Constr. rmsd 3.03931e+02 -4.04080e+01 2.00370e-04 DD step 42539999 load imb.: force 3.7% Step Time Lambda 42540000 850800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17755e+03 1.16547e+04 3.21097e+01 5.19084e+01 -8.88788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37585e+04 -1.48655e+04 -1.22587e+05 3.06485e+04 -9.19380e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 6.83231e+01 2.14755e-04 DD step 42544999 load imb.: force 2.4% Step Time Lambda 42545000 850900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.20376e+04 1.19170e+01 5.56280e+01 -8.97087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44609e+04 -1.51974e+04 -1.24186e+05 3.03748e+04 -9.38111e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 7.43502e+00 1.92936e-04 DD step 42549999 load imb.: force 1.3% Step Time Lambda 42550000 851000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08454e+03 1.19248e+04 1.60724e+01 4.90904e+01 -8.93158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31250e+04 -1.50652e+04 -1.22432e+05 3.08271e+04 -9.16044e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 -2.07620e+01 2.05067e-04 DD step 42554999 load imb.: force 1.5% Step Time Lambda 42555000 851100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07989e+03 1.18751e+04 3.04688e+01 7.24089e+01 -8.86780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38929e+04 -1.51684e+04 -1.22681e+05 3.08555e+04 -9.18259e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 -3.09365e+01 1.95412e-04 DD step 42559999 load imb.: force 2.0% Step Time Lambda 42560000 851200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86440e+03 1.16679e+04 1.66282e+01 6.04004e+01 -8.97604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36600e+04 -1.50723e+04 -1.23883e+05 3.04194e+04 -9.34641e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 -3.60200e+01 1.93252e-04 DD step 42564999 load imb.: force 3.4% Step Time Lambda 42565000 851300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14212e+03 1.20807e+04 1.82964e+01 3.97375e+01 -8.93189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42929e+04 -1.51556e+04 -1.23486e+05 3.03017e+04 -9.31848e+04 Temperature Pressure (bar) Constr. rmsd 2.96778e+02 5.18829e+01 2.05671e-04 DD step 42569999 load imb.: force 3.5% Step Time Lambda 42570000 851400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03193e+03 1.18635e+04 1.65454e+01 5.74630e+01 -8.89726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36642e+04 -1.49349e+04 -1.22602e+05 3.07755e+04 -9.18268e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 -5.91659e+01 1.88691e-04 DD step 42574999 load imb.: force 2.7% Step Time Lambda 42575000 851500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17648e+03 1.17731e+04 2.74896e+01 7.34629e+01 -8.91433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43868e+04 -1.50855e+04 -1.23565e+05 3.08735e+04 -9.26916e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 6.47612e+01 1.88978e-04 DD step 42579999 load imb.: force 2.5% Step Time Lambda 42580000 851600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15631e+03 1.19238e+04 2.83205e+01 4.08066e+01 -8.91456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46825e+04 -1.49625e+04 -1.23641e+05 3.10092e+04 -9.26320e+04 Temperature Pressure (bar) Constr. rmsd 3.03708e+02 5.34728e+01 1.98476e-04 DD step 42584999 load imb.: force 2.4% Step Time Lambda 42585000 851700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16638e+03 1.19379e+04 3.00503e+01 8.68603e+01 -8.95675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44829e+04 -1.51711e+04 -1.24000e+05 3.07379e+04 -9.32624e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 -5.88388e+01 1.92437e-04 DD step 42589999 load imb.: force 4.1% Step Time Lambda 42590000 851800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08238e+03 1.18218e+04 2.40138e+01 6.64461e+01 -8.90797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42480e+04 -1.50987e+04 -1.23432e+05 3.09312e+04 -9.25006e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 -6.59915e+00 1.92601e-04 DD step 42594999 load imb.: force 3.1% Step Time Lambda 42595000 851900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13974e+03 1.17281e+04 1.91028e+01 5.41030e+01 -8.96693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38038e+04 -1.48833e+04 -1.23415e+05 3.07484e+04 -9.26669e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 -9.14443e+00 2.06838e-04 DD step 42599999 load imb.: force 6.1% Step Time Lambda 42600000 852000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08427e+03 1.17680e+04 1.29168e+01 4.58064e+01 -8.94241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40851e+04 -1.50320e+04 -1.23630e+05 3.05635e+04 -9.30667e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 2.58286e+01 1.98470e-04 DD step 42604999 load imb.: force 4.2% Step Time Lambda 42605000 852100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78139e+03 1.17367e+04 2.39948e+01 4.79317e+01 -8.92021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40934e+04 -1.49288e+04 -1.23634e+05 3.10455e+04 -9.25889e+04 Temperature Pressure (bar) Constr. rmsd 3.04063e+02 1.13872e+01 1.95853e-04 DD step 42609999 load imb.: force 2.8% Step Time Lambda 42610000 852200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11337e+03 1.19095e+04 8.55457e+00 7.54215e+01 -8.88668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37804e+04 -1.51594e+04 -1.22700e+05 3.08133e+04 -9.18864e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 2.49851e+01 1.85639e-04 DD step 42614999 load imb.: force 4.1% Step Time Lambda 42615000 852300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85034e+03 1.19329e+04 1.51265e+01 5.57815e+01 -8.96208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37532e+04 -1.50160e+04 -1.23536e+05 3.01823e+04 -9.33536e+04 Temperature Pressure (bar) Constr. rmsd 2.95608e+02 -5.32599e+01 1.95426e-04 DD step 42619999 load imb.: force 2.6% Step Time Lambda 42620000 852400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15934e+03 1.18083e+04 1.55014e+01 5.60359e+01 -8.93259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38186e+04 -1.50152e+04 -1.23121e+05 3.03395e+04 -9.27810e+04 Temperature Pressure (bar) Constr. rmsd 2.97148e+02 4.26821e+01 1.99217e-04 DD step 42624999 load imb.: force 2.6% Step Time Lambda 42625000 852500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18905e+03 1.19281e+04 1.86492e+01 5.98465e+01 -8.96855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31839e+04 -1.49752e+04 -1.22649e+05 3.08274e+04 -9.18216e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 -5.51821e+01 1.98376e-04 DD step 42629999 load imb.: force 4.1% Step Time Lambda 42630000 852600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86750e+03 1.18954e+04 2.55295e+01 4.60239e+01 -8.94662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42577e+04 -1.50072e+04 -1.23897e+05 3.02661e+04 -9.36306e+04 Temperature Pressure (bar) Constr. rmsd 2.96429e+02 1.11420e+01 1.99047e-04 DD step 42634999 load imb.: force 3.5% Step Time Lambda 42635000 852700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09244e+03 1.17418e+04 1.53305e+01 5.74211e+01 -8.90318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43315e+04 -1.49414e+04 -1.23398e+05 3.05663e+04 -9.28315e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 8.65793e+01 2.04430e-04 DD step 42639999 load imb.: force 2.9% Step Time Lambda 42640000 852800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93866e+03 1.21234e+04 1.36249e+01 7.22133e+01 -8.92251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.50544e+04 -1.23859e+05 3.05611e+04 -9.32981e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 1.30567e+01 1.94005e-04 DD step 42644999 load imb.: force 2.7% Step Time Lambda 42645000 852900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23278e+03 1.17291e+04 1.33498e+01 7.56408e+01 -8.94050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38689e+04 -1.49482e+04 -1.23171e+05 3.02957e+04 -9.28756e+04 Temperature Pressure (bar) Constr. rmsd 2.96719e+02 5.88285e+01 2.00555e-04 DD step 42649999 load imb.: force 2.8% Step Time Lambda 42650000 853000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96961e+03 1.22645e+04 1.19639e+01 5.38394e+01 -8.97567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42024e+04 -1.50980e+04 -1.23757e+05 3.04603e+04 -9.32968e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 -8.83697e+01 1.98662e-04 DD step 42654999 load imb.: force 2.0% Step Time Lambda 42655000 853100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10495e+03 1.17876e+04 1.52364e+01 5.86470e+01 -8.92728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40691e+04 -1.50831e+04 -1.23458e+05 3.05902e+04 -9.28682e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 -5.46646e+01 1.80904e-04 DD step 42659999 load imb.: force 1.6% Step Time Lambda 42660000 853200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96622e+03 1.17214e+04 3.01407e+01 5.33049e+01 -8.92124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39310e+04 -1.49908e+04 -1.23363e+05 3.06854e+04 -9.26778e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 -1.55012e+01 2.02404e-04 DD step 42664999 load imb.: force 4.3% Step Time Lambda 42665000 853300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05310e+03 1.18596e+04 1.35027e+01 5.41711e+01 -8.81975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37717e+04 -1.48915e+04 -1.21880e+05 3.12163e+04 -9.06640e+04 Temperature Pressure (bar) Constr. rmsd 3.05736e+02 3.98612e+01 2.08384e-04 DD step 42669999 load imb.: force 4.2% Step Time Lambda 42670000 853400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12906e+03 1.18616e+04 1.52474e+01 9.37763e+01 -8.95163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36403e+04 -1.51983e+04 -1.23255e+05 3.07807e+04 -9.24745e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 7.21496e+01 2.02950e-04 DD step 42674999 load imb.: force 1.2% Step Time Lambda 42675000 853500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03883e+03 1.17779e+04 2.83923e+01 6.25254e+01 -9.01160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33248e+04 -1.49334e+04 -1.23467e+05 3.01141e+04 -9.33525e+04 Temperature Pressure (bar) Constr. rmsd 2.94941e+02 -1.16951e+02 1.87054e-04 DD step 42679999 load imb.: force 3.3% Step Time Lambda 42680000 853600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09988e+03 1.18661e+04 2.36722e+01 5.14137e+01 -8.98001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43019e+04 -1.51948e+04 -1.24256e+05 3.02366e+04 -9.40190e+04 Temperature Pressure (bar) Constr. rmsd 2.96141e+02 4.21457e+01 1.99480e-04 DD step 42684999 load imb.: force 2.0% Step Time Lambda 42685000 853700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10170e+03 1.18755e+04 2.06875e+01 6.53176e+01 -8.95489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35259e+04 -1.50068e+04 -1.23018e+05 3.08455e+04 -9.21730e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 6.40841e+01 1.98855e-04 DD step 42689999 load imb.: force 5.5% Step Time Lambda 42690000 853800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04395e+03 1.19385e+04 1.02795e+01 6.37801e+01 -8.92639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36367e+04 -1.50302e+04 -1.22874e+05 3.07800e+04 -9.20943e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 2.31546e+01 1.91379e-04 DD step 42694999 load imb.: force 1.9% Step Time Lambda 42695000 853900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04858e+03 1.22638e+04 1.72890e+01 4.18003e+01 -8.97548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36330e+04 -1.52482e+04 -1.23265e+05 3.08399e+04 -9.24246e+04 Temperature Pressure (bar) Constr. rmsd 3.02049e+02 -1.20401e+02 1.96105e-04 DD step 42699999 load imb.: force 5.6% Step Time Lambda 42700000 854000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99505e+03 1.18802e+04 1.30983e+01 5.09355e+01 -8.88970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40754e+04 -1.49337e+04 -1.22967e+05 3.01784e+04 -9.27884e+04 Temperature Pressure (bar) Constr. rmsd 2.95570e+02 -1.00742e+02 2.04970e-04 DD step 42704999 load imb.: force 2.1% Step Time Lambda 42705000 854100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89397e+03 1.20260e+04 1.71844e+01 5.21168e+01 -8.91866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37345e+04 -1.49966e+04 -1.22928e+05 3.02573e+04 -9.26711e+04 Temperature Pressure (bar) Constr. rmsd 2.96344e+02 -2.81703e+00 1.86722e-04 DD step 42709999 load imb.: force 3.5% Step Time Lambda 42710000 854200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93656e+03 1.19373e+04 3.51874e+01 6.21411e+01 -8.90723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40678e+04 -1.49620e+04 -1.23131e+05 3.04779e+04 -9.26530e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 -8.30623e+01 2.02991e-04 DD step 42714999 load imb.: force 4.7% Step Time Lambda 42715000 854300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14702e+03 1.20972e+04 2.03008e+01 6.31021e+01 -8.87913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36896e+04 -1.51162e+04 -1.22269e+05 3.05353e+04 -9.17342e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 2.78180e-02 1.92180e-04 DD step 42719999 load imb.: force 7.2% Step Time Lambda 42720000 854400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31412e+03 1.18611e+04 2.98386e+01 5.92100e+01 -8.96405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37935e+04 -1.49991e+04 -1.23169e+05 3.03089e+04 -9.28598e+04 Temperature Pressure (bar) Constr. rmsd 2.96849e+02 -1.06522e+02 1.92194e-04 Writing checkpoint, step 42721145 at Sun Mar 8 22:34:23 2015 DD step 42724999 load imb.: force 3.2% Step Time Lambda 42725000 854500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21748e+03 1.20828e+04 2.58851e+01 6.08688e+01 -8.94961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41645e+04 -1.50296e+04 -1.23303e+05 3.02496e+04 -9.30535e+04 Temperature Pressure (bar) Constr. rmsd 2.96267e+02 -5.09626e+01 1.80379e-04 DD step 42729999 load imb.: force 3.3% Step Time Lambda 42730000 854600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17876e+03 1.19124e+04 2.66861e+01 6.19726e+01 -8.91060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36490e+04 -1.50785e+04 -1.22654e+05 3.02661e+04 -9.23875e+04 Temperature Pressure (bar) Constr. rmsd 2.96430e+02 -4.46180e+00 1.88556e-04 DD step 42734999 load imb.: force 5.2% Step Time Lambda 42735000 854700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23061e+03 1.18684e+04 2.69959e+01 5.29476e+01 -8.94898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35897e+04 -1.49813e+04 -1.22882e+05 3.09591e+04 -9.19227e+04 Temperature Pressure (bar) Constr. rmsd 3.03217e+02 7.72827e+01 2.11520e-04 DD step 42739999 load imb.: force 3.2% Step Time Lambda 42740000 854800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13765e+03 1.20186e+04 4.01040e+01 4.84902e+01 -8.95961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36139e+04 -1.50022e+04 -1.22967e+05 3.02723e+04 -9.26952e+04 Temperature Pressure (bar) Constr. rmsd 2.96490e+02 3.19435e+01 1.92092e-04 DD step 42744999 load imb.: force 4.4% Step Time Lambda 42745000 854900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24687e+03 1.18435e+04 1.80275e+01 5.49588e+01 -8.97200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35607e+04 -1.50746e+04 -1.23192e+05 3.06217e+04 -9.25702e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -5.04603e+01 1.98240e-04 DD step 42749999 load imb.: force 3.3% Step Time Lambda 42750000 855000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04970e+03 1.18645e+04 1.23968e+01 6.66257e+01 -8.94692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31494e+04 -1.48946e+04 -1.22520e+05 3.07786e+04 -9.17413e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 -4.21205e+01 1.91064e-04 DD step 42754999 load imb.: force 3.5% Step Time Lambda 42755000 855100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89392e+03 1.19510e+04 1.39025e+01 6.37754e+01 -8.91486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37478e+04 -1.49827e+04 -1.22956e+05 3.04586e+04 -9.24978e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 3.07228e+01 1.99399e-04 DD step 42759999 load imb.: force 3.6% Step Time Lambda 42760000 855200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18995e+03 1.19935e+04 1.36590e+01 5.49753e+01 -8.97655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37390e+04 -1.51723e+04 -1.23425e+05 3.11185e+04 -9.23061e+04 Temperature Pressure (bar) Constr. rmsd 3.04778e+02 -2.21428e+01 2.09844e-04 DD step 42764999 load imb.: force 6.0% Step Time Lambda 42765000 855300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20420e+03 1.17847e+04 2.21568e+01 5.77716e+01 -8.99406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36641e+04 -1.50151e+04 -1.23551e+05 3.03548e+04 -9.31961e+04 Temperature Pressure (bar) Constr. rmsd 2.97298e+02 1.57038e+00 1.89435e-04 DD step 42769999 load imb.: force 4.2% Step Time Lambda 42770000 855400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80880e+03 1.19059e+04 1.81011e+01 5.76349e+01 -8.93108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41793e+04 -1.50646e+04 -1.23764e+05 3.07226e+04 -9.30417e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 -5.31521e+01 2.03951e-04 DD step 42774999 load imb.: force 2.6% Step Time Lambda 42775000 855500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00058e+03 1.18420e+04 1.40137e+01 5.72604e+01 -8.89463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39100e+04 -1.51308e+04 -1.23073e+05 3.08810e+04 -9.21922e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 1.08632e+01 1.96981e-04 DD step 42779999 load imb.: force 3.1% Step Time Lambda 42780000 855600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10420e+03 1.18029e+04 1.14446e+01 5.22406e+01 -8.90104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40137e+04 -1.49793e+04 -1.23033e+05 3.13938e+04 -9.16388e+04 Temperature Pressure (bar) Constr. rmsd 3.07474e+02 7.06340e+01 1.86938e-04 DD step 42784999 load imb.: force 4.0% Step Time Lambda 42785000 855700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12704e+03 1.16800e+04 1.77525e+01 4.79333e+01 -8.97454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34253e+04 -1.49162e+04 -1.23214e+05 2.99311e+04 -9.32832e+04 Temperature Pressure (bar) Constr. rmsd 2.93148e+02 -8.60991e+01 1.94029e-04 DD step 42789999 load imb.: force 4.5% Step Time Lambda 42790000 855800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29903e+03 1.17965e+04 2.26739e+01 4.04111e+01 -8.97161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33052e+04 -1.50251e+04 -1.22888e+05 3.08507e+04 -9.20370e+04 Temperature Pressure (bar) Constr. rmsd 3.02155e+02 -5.64537e+01 2.06433e-04 DD step 42794999 load imb.: force 4.8% Step Time Lambda 42795000 855900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07969e+03 1.19114e+04 2.84797e+01 6.29289e+01 -8.92721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36745e+04 -1.49853e+04 -1.22849e+05 3.05477e+04 -9.23016e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 3.82324e+01 2.01117e-04 DD step 42799999 load imb.: force 3.3% Step Time Lambda 42800000 856000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08209e+03 1.20159e+04 2.19099e+01 5.67125e+01 -8.92583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39674e+04 -1.48690e+04 -1.22918e+05 3.06318e+04 -9.22862e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 8.22082e+01 1.97864e-04 DD step 42804999 load imb.: force 2.8% Step Time Lambda 42805000 856100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34939e+03 1.16954e+04 2.03102e+01 5.27797e+01 -9.01063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34872e+04 -1.49523e+04 -1.23428e+05 3.15129e+04 -9.19150e+04 Temperature Pressure (bar) Constr. rmsd 3.08641e+02 -1.14910e+00 2.04805e-04 DD step 42809999 load imb.: force 5.6% Step Time Lambda 42810000 856200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92969e+03 1.20115e+04 2.63541e+01 4.84791e+01 -8.93935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36392e+04 -1.49244e+04 -1.22941e+05 2.99882e+04 -9.29529e+04 Temperature Pressure (bar) Constr. rmsd 2.93707e+02 -2.72616e+01 1.82876e-04 DD step 42814999 load imb.: force 2.8% Step Time Lambda 42815000 856300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12935e+03 1.18826e+04 2.42607e+01 4.22901e+01 -8.89311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37594e+04 -1.50629e+04 -1.22675e+05 3.11768e+04 -9.14980e+04 Temperature Pressure (bar) Constr. rmsd 3.05349e+02 1.72416e+01 2.00448e-04 DD step 42819999 load imb.: force 3.6% Step Time Lambda 42820000 856400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93531e+03 1.17470e+04 2.68896e+01 6.84340e+01 -8.90760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35262e+04 -1.49435e+04 -1.22768e+05 3.06131e+04 -9.21550e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 2.27113e+01 2.05899e-04 DD step 42824999 load imb.: force 2.1% Step Time Lambda 42825000 856500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02154e+03 1.20399e+04 6.82923e+00 6.64892e+01 -8.91179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40593e+04 -1.51463e+04 -1.23189e+05 3.02644e+04 -9.29244e+04 Temperature Pressure (bar) Constr. rmsd 2.96413e+02 -8.06246e+01 1.85382e-04 DD step 42829999 load imb.: force 2.5% Step Time Lambda 42830000 856600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00386e+03 1.20440e+04 2.58856e+01 5.98722e+01 -8.89585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40308e+04 -1.51168e+04 -1.22972e+05 3.12231e+04 -9.17492e+04 Temperature Pressure (bar) Constr. rmsd 3.05803e+02 -4.40851e+01 2.02347e-04 DD step 42834999 load imb.: force 3.2% Step Time Lambda 42835000 856700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00736e+03 1.18886e+04 1.38405e+01 4.92146e+01 -8.84435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42169e+04 -1.50507e+04 -1.22752e+05 3.08192e+04 -9.19329e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 6.68910e+01 2.02328e-04 DD step 42839999 load imb.: force 5.3% Step Time Lambda 42840000 856800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03491e+03 1.20504e+04 1.18519e+01 6.18243e+01 -8.88918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42428e+04 -1.50698e+04 -1.23045e+05 3.06372e+04 -9.24081e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 4.25362e+01 1.95330e-04 DD step 42844999 load imb.: force 5.9% Step Time Lambda 42845000 856900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19654e+03 1.19640e+04 1.18909e+01 6.09458e+01 -8.90947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36366e+04 -1.50924e+04 -1.22590e+05 3.06888e+04 -9.19014e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 1.05832e+01 2.07186e-04 DD step 42849999 load imb.: force 2.9% Step Time Lambda 42850000 857000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98420e+03 1.19761e+04 1.09131e+01 5.15151e+01 -8.97258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42263e+04 -1.51593e+04 -1.24089e+05 3.06373e+04 -9.34514e+04 Temperature Pressure (bar) Constr. rmsd 3.00065e+02 6.10993e+01 2.00997e-04 DD step 42854999 load imb.: force 5.4% Step Time Lambda 42855000 857100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01763e+03 1.20539e+04 2.43193e+01 7.24228e+01 -8.96839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42242e+04 -1.50870e+04 -1.23827e+05 3.05120e+04 -9.33150e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 -3.29845e+01 2.00434e-04 DD step 42859999 load imb.: force 5.1% Step Time Lambda 42860000 857200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06078e+03 1.17539e+04 1.78909e+01 8.81053e+01 -8.94201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30386e+04 -1.48006e+04 -1.22339e+05 3.08658e+04 -9.14728e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 -1.00254e+02 1.99654e-04 DD step 42864999 load imb.: force 2.5% Step Time Lambda 42865000 857300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06637e+03 1.19049e+04 2.50581e+01 5.04298e+01 -9.00733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40075e+04 -1.48739e+04 -1.23908e+05 3.05318e+04 -9.33761e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -4.19443e+01 1.96755e-04 DD step 42869999 load imb.: force 6.3% Step Time Lambda 42870000 857400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86597e+03 1.18148e+04 1.63629e+01 7.03700e+01 -8.96136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33770e+04 -1.48761e+04 -1.23099e+05 3.09187e+04 -9.21805e+04 Temperature Pressure (bar) Constr. rmsd 3.02821e+02 5.17820e+01 2.06626e-04 DD step 42874999 load imb.: force 3.1% Step Time Lambda 42875000 857500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13298e+03 1.18106e+04 2.23490e+01 4.19220e+01 -8.92749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40188e+04 -1.49466e+04 -1.23233e+05 3.05863e+04 -9.26463e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 9.74187e+00 2.04308e-04 DD step 42879999 load imb.: force 4.4% Step Time Lambda 42880000 857600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11642e+03 1.19383e+04 1.58565e+01 6.15019e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40221e+04 -1.50471e+04 -1.23224e+05 3.10272e+04 -9.21972e+04 Temperature Pressure (bar) Constr. rmsd 3.03884e+02 7.93120e+00 1.89798e-04 DD step 42884999 load imb.: force 3.5% Step Time Lambda 42885000 857700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00774e+03 1.20283e+04 1.61357e+01 6.36825e+01 -8.85614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36332e+04 -1.51665e+04 -1.22245e+05 3.06139e+04 -9.16314e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 -7.63355e+01 2.01117e-04 DD step 42889999 load imb.: force 3.8% Step Time Lambda 42890000 857800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88221e+03 1.18425e+04 1.75916e+01 5.89699e+01 -8.95826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45363e+04 -1.49947e+04 -1.24312e+05 3.03910e+04 -9.39214e+04 Temperature Pressure (bar) Constr. rmsd 2.97652e+02 5.80279e+01 1.89666e-04 DD step 42894999 load imb.: force 3.0% Step Time Lambda 42895000 857900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15006e+03 1.19861e+04 1.61954e+01 5.46367e+01 -8.91912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41114e+04 -1.50271e+04 -1.23123e+05 3.06998e+04 -9.24230e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 3.41446e+01 1.99149e-04 DD step 42899999 load imb.: force 1.9% Step Time Lambda 42900000 858000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30106e+03 1.19557e+04 2.55011e+01 4.00224e+01 -8.93877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40720e+04 -1.52125e+04 -1.23350e+05 3.05811e+04 -9.27689e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 -4.00043e+01 1.98454e-04 DD step 42904999 load imb.: force 1.9% Step Time Lambda 42905000 858100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16145e+03 1.19292e+04 2.07119e+01 8.32198e+01 -8.92983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42753e+04 -1.50411e+04 -1.23420e+05 3.07667e+04 -9.26533e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 -6.33152e+01 1.86654e-04 DD step 42909999 load imb.: force 3.5% Step Time Lambda 42910000 858200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02361e+03 1.15214e+04 1.53901e+01 6.75399e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39473e+04 -1.48543e+04 -1.23498e+05 3.08277e+04 -9.26701e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 1.02509e+01 1.89789e-04 DD step 42914999 load imb.: force 3.6% Step Time Lambda 42915000 858300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99129e+03 1.20093e+04 2.52670e+01 5.45494e+01 -8.91206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45504e+04 -1.49652e+04 -1.23556e+05 3.10260e+04 -9.25298e+04 Temperature Pressure (bar) Constr. rmsd 3.03872e+02 -2.09422e+01 1.97680e-04 DD step 42919999 load imb.: force 2.5% Step Time Lambda 42920000 858400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99450e+03 1.18530e+04 2.01600e+01 5.44637e+01 -8.94583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42113e+04 -1.50471e+04 -1.23795e+05 3.10664e+04 -9.27281e+04 Temperature Pressure (bar) Constr. rmsd 3.04268e+02 4.67287e+01 1.94890e-04 Writing checkpoint, step 42920155 at Sun Mar 8 22:49:23 2015 DD step 42924999 load imb.: force 4.7% Step Time Lambda 42925000 858500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84584e+03 1.19765e+04 9.77369e+00 5.16851e+01 -8.94934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34404e+04 -1.48798e+04 -1.22930e+05 3.08136e+04 -9.21162e+04 Temperature Pressure (bar) Constr. rmsd 3.01791e+02 -5.99808e+01 1.98122e-04 DD step 42929999 load imb.: force 3.1% Step Time Lambda 42930000 858600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00522e+03 1.19948e+04 2.24640e+01 4.80966e+01 -8.94655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43719e+04 -1.49911e+04 -1.23758e+05 3.07658e+04 -9.29920e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -4.76177e+00 1.99897e-04 DD step 42934999 load imb.: force 2.8% Step Time Lambda 42935000 858700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75036e+03 1.19269e+04 2.11567e+01 5.90951e+01 -8.93037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.48537e+04 -1.23591e+05 3.03324e+04 -9.32590e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 1.19921e+01 1.91510e-04 DD step 42939999 load imb.: force 3.1% Step Time Lambda 42940000 858800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89588e+03 1.17581e+04 1.92862e+01 7.99380e+01 -8.90679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38479e+04 -1.49269e+04 -1.23090e+05 3.07090e+04 -9.23805e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 -1.51094e+01 1.99693e-04 DD step 42944999 load imb.: force 3.0% Step Time Lambda 42945000 858900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89234e+03 1.20167e+04 1.25149e+01 5.74752e+01 -8.94476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44894e+04 -1.51024e+04 -1.24060e+05 3.06605e+04 -9.33999e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 -8.71498e+01 1.93609e-04 DD step 42949999 load imb.: force 5.4% Step Time Lambda 42950000 859000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79272e+03 1.19611e+04 1.14557e+01 5.04268e+01 -8.84065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41666e+04 -1.48225e+04 -1.22580e+05 3.07930e+04 -9.17869e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 2.65622e+01 1.95512e-04 DD step 42954999 load imb.: force 1.9% Step Time Lambda 42955000 859100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03237e+03 1.18559e+04 1.90228e+01 5.93458e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36772e+04 -1.49688e+04 -1.23007e+05 3.08045e+04 -9.22027e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 6.25549e+01 1.89934e-04 DD step 42959999 load imb.: force 2.3% Step Time Lambda 42960000 859200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27264e+03 1.18873e+04 2.63337e+01 5.07560e+01 -8.91724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44884e+04 -1.51434e+04 -1.23567e+05 3.04529e+04 -9.31142e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 3.03624e+01 1.86013e-04 DD step 42964999 load imb.: force 2.9% Step Time Lambda 42965000 859300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09313e+03 1.18305e+04 1.54200e+01 4.25436e+01 -8.91901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45125e+04 -1.50612e+04 -1.23782e+05 3.08248e+04 -9.29575e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 8.74458e+01 1.98153e-04 DD step 42969999 load imb.: force 2.5% Step Time Lambda 42970000 859400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20778e+03 1.18980e+04 2.16990e+01 5.64501e+01 -8.87636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41769e+04 -1.51080e+04 -1.22865e+05 3.05998e+04 -9.22647e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 2.96029e+01 1.98585e-04 DD step 42974999 load imb.: force 4.9% Step Time Lambda 42975000 859500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05773e+03 1.21396e+04 1.93166e+01 5.57012e+01 -8.88376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41724e+04 -1.50826e+04 -1.22820e+05 3.07907e+04 -9.20295e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 4.79440e+01 2.13107e-04 DD step 42979999 load imb.: force 2.5% Step Time Lambda 42980000 859600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08110e+03 1.20451e+04 1.55092e+01 5.15331e+01 -8.94042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42261e+04 -1.50186e+04 -1.23456e+05 3.05998e+04 -9.28558e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 -9.25443e+01 2.00574e-04 DD step 42984999 load imb.: force 2.3% Step Time Lambda 42985000 859700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87185e+03 1.17973e+04 2.35392e+01 8.72185e+01 -8.89688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36352e+04 -1.50056e+04 -1.22830e+05 3.01972e+04 -9.26326e+04 Temperature Pressure (bar) Constr. rmsd 2.95754e+02 2.78398e+01 1.93330e-04 DD step 42989999 load imb.: force 3.0% Step Time Lambda 42990000 859800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10951e+03 1.20555e+04 2.06311e+01 7.77560e+01 -8.97098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43796e+04 -1.52188e+04 -1.24045e+05 3.04250e+04 -9.36197e+04 Temperature Pressure (bar) Constr. rmsd 2.97986e+02 5.34091e+01 1.96610e-04 DD step 42994999 load imb.: force 2.0% Step Time Lambda 42995000 859900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03465e+03 1.19630e+04 1.45695e+01 3.62771e+01 -8.91361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39978e+04 -1.50972e+04 -1.23183e+05 3.12096e+04 -9.19730e+04 Temperature Pressure (bar) Constr. rmsd 3.05670e+02 2.74768e+01 2.01034e-04 DD step 42999999 load imb.: force 5.1% Step Time Lambda 43000000 860000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26757e+03 1.17398e+04 2.41149e+01 6.80884e+01 -8.93936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32259e+04 -1.50073e+04 -1.22527e+05 3.06490e+04 -9.18782e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 -7.55521e+00 2.02134e-04 DD step 43004999 load imb.: force 4.6% Step Time Lambda 43005000 860100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08820e+03 1.22280e+04 1.82909e+01 4.46796e+01 -8.96031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47288e+04 -1.51498e+04 -1.24102e+05 3.02742e+04 -9.38282e+04 Temperature Pressure (bar) Constr. rmsd 2.96509e+02 3.44050e+01 1.92219e-04 DD step 43009999 load imb.: force 3.8% Step Time Lambda 43010000 860200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90370e+03 1.19493e+04 1.16902e+01 5.99870e+01 -8.91201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43999e+04 -1.50385e+04 -1.23634e+05 3.07964e+04 -9.28375e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 9.00397e+01 1.92874e-04 DD step 43014999 load imb.: force 2.3% Step Time Lambda 43015000 860300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26125e+03 1.20069e+04 1.98052e+01 8.09386e+01 -8.94847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39302e+04 -1.51705e+04 -1.23217e+05 3.07310e+04 -9.24856e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -1.95157e+01 1.86622e-04 DD step 43019999 load imb.: force 3.0% Step Time Lambda 43020000 860400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98947e+03 1.20276e+04 2.37935e+01 6.17352e+01 -8.93150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37475e+04 -1.49633e+04 -1.22923e+05 3.03640e+04 -9.25592e+04 Temperature Pressure (bar) Constr. rmsd 2.97388e+02 -4.81888e+01 1.99944e-04 DD step 43024999 load imb.: force 4.8% Step Time Lambda 43025000 860500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13621e+03 1.16969e+04 2.08762e+01 5.37921e+01 -8.90862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34535e+04 -1.49628e+04 -1.22595e+05 3.06341e+04 -9.19606e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 -6.05240e+01 1.88821e-04 DD step 43029999 load imb.: force 2.7% Step Time Lambda 43030000 860600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03651e+03 1.19157e+04 1.86959e+01 4.55573e+01 -8.96967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39054e+04 -1.49879e+04 -1.23574e+05 3.05568e+04 -9.30167e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 1.34145e+01 1.96548e-04 DD step 43034999 load imb.: force 5.2% Step Time Lambda 43035000 860700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89814e+03 1.18605e+04 2.19471e+01 4.91106e+01 -8.95041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34287e+04 -1.47057e+04 -1.22809e+05 3.04087e+04 -9.24000e+04 Temperature Pressure (bar) Constr. rmsd 2.97826e+02 2.70974e+01 1.98443e-04 DD step 43039999 load imb.: force 2.6% Step Time Lambda 43040000 860800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06616e+03 1.18949e+04 9.34127e+00 7.25479e+01 -9.03809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34554e+04 -1.50446e+04 -1.23838e+05 3.07226e+04 -9.31155e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 -2.96199e+01 1.92916e-04 DD step 43044999 load imb.: force 3.6% Step Time Lambda 43045000 860900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84230e+03 1.19603e+04 1.47673e+01 4.75805e+01 -8.99127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40790e+04 -1.49462e+04 -1.24073e+05 3.09384e+04 -9.31346e+04 Temperature Pressure (bar) Constr. rmsd 3.03014e+02 -2.24888e+01 2.04551e-04 DD step 43049999 load imb.: force 3.0% Step Time Lambda 43050000 861000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00071e+03 1.21553e+04 1.61695e+01 5.87961e+01 -8.99261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42761e+04 -1.50753e+04 -1.24047e+05 3.06199e+04 -9.34266e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -5.93125e+01 1.94654e-04 DD step 43054999 load imb.: force 5.5% Step Time Lambda 43055000 861100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91324e+03 1.16272e+04 1.32206e+01 6.77928e+01 -8.89236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36810e+04 -1.49432e+04 -1.22926e+05 3.05754e+04 -9.23510e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 5.84873e+01 1.98534e-04 DD step 43059999 load imb.: force 1.7% Step Time Lambda 43060000 861200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08786e+03 1.18342e+04 1.89280e+01 7.07932e+01 -8.93098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42447e+04 -1.49366e+04 -1.23479e+05 3.04560e+04 -9.30234e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 -2.99446e+00 2.03924e-04 DD step 43064999 load imb.: force 4.8% Step Time Lambda 43065000 861300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07903e+03 1.18291e+04 2.14888e+01 3.78922e+01 -8.97085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39990e+04 -1.49474e+04 -1.23687e+05 3.06016e+04 -9.30858e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 -6.64655e+01 1.98064e-04 DD step 43069999 load imb.: force 1.2% Step Time Lambda 43070000 861400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97435e+03 1.22999e+04 1.49984e+01 5.55735e+01 -8.95095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46424e+04 -1.52483e+04 -1.24055e+05 3.06751e+04 -9.33803e+04 Temperature Pressure (bar) Constr. rmsd 3.00435e+02 4.00053e+01 2.23133e-04 DD step 43074999 load imb.: force 3.6% Step Time Lambda 43075000 861500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17665e+03 1.18680e+04 2.24634e+01 4.43395e+01 -8.93147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35344e+04 -1.49397e+04 -1.22677e+05 3.05393e+04 -9.21381e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 4.21110e+01 2.04777e-04 DD step 43079999 load imb.: force 3.9% Step Time Lambda 43080000 861600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15024e+03 1.18440e+04 1.72427e+01 3.98157e+01 -8.96934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37231e+04 -1.49882e+04 -1.23353e+05 3.05792e+04 -9.27742e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 1.58807e+01 1.94978e-04 DD step 43084999 load imb.: force 3.9% Step Time Lambda 43085000 861700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04087e+03 1.18078e+04 1.46849e+01 4.93114e+01 -9.00050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39277e+04 -1.50485e+04 -1.24068e+05 3.06475e+04 -9.34210e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -2.71812e+01 2.02608e-04 DD step 43089999 load imb.: force 4.0% Step Time Lambda 43090000 861800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91507e+03 1.19519e+04 1.49032e+01 6.87462e+01 -8.91238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40151e+04 -1.49594e+04 -1.23148e+05 3.07585e+04 -9.23892e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 -7.41751e+01 1.93512e-04 DD step 43094999 load imb.: force 1.5% Step Time Lambda 43095000 861900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00735e+03 1.20481e+04 1.09941e+01 4.48340e+01 -8.90215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40082e+04 -1.49456e+04 -1.22864e+05 3.08594e+04 -9.20046e+04 Temperature Pressure (bar) Constr. rmsd 3.02240e+02 1.09237e+01 2.17755e-04 DD step 43099999 load imb.: force 1.9% Step Time Lambda 43100000 862000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94798e+03 1.19667e+04 2.42203e+01 5.44724e+01 -8.97035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39341e+04 -1.50304e+04 -1.23675e+05 3.10685e+04 -9.26062e+04 Temperature Pressure (bar) Constr. rmsd 3.04288e+02 -2.79859e+01 1.96054e-04 DD step 43104999 load imb.: force 1.7% Step Time Lambda 43105000 862100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06857e+03 1.20003e+04 1.50276e+01 4.45994e+01 -8.97862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44139e+04 -1.51506e+04 -1.24222e+05 3.05830e+04 -9.36392e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 -2.64013e+01 1.98456e-04 DD step 43109999 load imb.: force 2.6% Step Time Lambda 43110000 862200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10545e+03 1.17346e+04 2.40931e+01 5.81227e+01 -8.86351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40799e+04 -1.50483e+04 -1.22841e+05 3.02984e+04 -9.25428e+04 Temperature Pressure (bar) Constr. rmsd 2.96745e+02 6.19987e+01 1.87913e-04 DD step 43114999 load imb.: force 3.0% Step Time Lambda 43115000 862300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98042e+03 1.18181e+04 1.35696e+01 4.46808e+01 -8.95695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34856e+04 -1.50114e+04 -1.23210e+05 3.06524e+04 -9.25575e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 1.25710e+01 2.01624e-04 Writing checkpoint, step 43119415 at Sun Mar 8 23:04:23 2015 DD step 43119999 load imb.: force 3.0% Step Time Lambda 43120000 862400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01016e+03 1.18330e+04 1.63876e+01 5.35396e+01 -8.89543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38008e+04 -1.49866e+04 -1.22829e+05 3.07889e+04 -9.20396e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 1.38305e+00 2.07415e-04 DD step 43124999 load imb.: force 1.8% Step Time Lambda 43125000 862500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23874e+03 1.17964e+04 1.89371e+01 8.13162e+01 -8.97930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39745e+04 -1.49101e+04 -1.23542e+05 3.06307e+04 -9.29114e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 2.73679e+01 1.91476e-04 DD step 43129999 load imb.: force 2.7% Step Time Lambda 43130000 862600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88725e+03 1.18557e+04 1.73504e+01 5.89924e+01 -8.92758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40129e+04 -1.50498e+04 -1.23519e+05 3.03961e+04 -9.31232e+04 Temperature Pressure (bar) Constr. rmsd 2.97703e+02 6.22229e+01 1.94844e-04 DD step 43134999 load imb.: force 2.1% Step Time Lambda 43135000 862700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93438e+03 1.18743e+04 1.86549e+01 7.19366e+01 -8.94966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42853e+04 -1.49700e+04 -1.23853e+05 2.99577e+04 -9.38949e+04 Temperature Pressure (bar) Constr. rmsd 2.93409e+02 9.21985e+01 1.93145e-04 DD step 43139999 load imb.: force 2.0% Step Time Lambda 43140000 862800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99983e+03 1.17510e+04 1.52486e+01 5.48799e+01 -8.90623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35514e+04 -1.48904e+04 -1.22683e+05 3.03543e+04 -9.23289e+04 Temperature Pressure (bar) Constr. rmsd 2.97293e+02 -5.80420e+01 1.90682e-04 DD step 43144999 load imb.: force 3.1% Step Time Lambda 43145000 862900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00073e+03 1.19309e+04 1.99094e+01 4.53039e+01 -8.94330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38789e+04 -1.50701e+04 -1.23385e+05 3.05046e+04 -9.28807e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 -5.31091e+01 2.02218e-04 DD step 43149999 load imb.: force 4.4% Step Time Lambda 43150000 863000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99850e+03 1.19495e+04 2.80897e+01 6.05003e+01 -8.90475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.50141e+04 -1.23117e+05 3.04258e+04 -9.26909e+04 Temperature Pressure (bar) Constr. rmsd 2.97993e+02 3.15713e+01 2.02457e-04 DD step 43154999 load imb.: force 2.2% Step Time Lambda 43155000 863100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99841e+03 1.18245e+04 2.61627e+01 5.63897e+01 -8.91541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34438e+04 -1.49345e+04 -1.22627e+05 3.09128e+04 -9.17141e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 1.01137e+02 2.00501e-04 DD step 43159999 load imb.: force 5.9% Step Time Lambda 43160000 863200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97451e+03 1.17442e+04 2.50231e+01 8.03197e+01 -8.96269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37626e+04 -1.50069e+04 -1.23572e+05 3.08689e+04 -9.27034e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 5.10599e+01 1.99323e-04 DD step 43164999 load imb.: force 3.8% Step Time Lambda 43165000 863300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80141e+03 1.20436e+04 1.95770e+01 7.36356e+01 -8.94963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45126e+04 -1.51096e+04 -1.24180e+05 3.05579e+04 -9.36223e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 8.92172e+00 2.00121e-04 DD step 43169999 load imb.: force 3.3% Step Time Lambda 43170000 863400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34747e+03 1.18228e+04 9.57224e+00 5.40365e+01 -8.91886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39221e+04 -1.51977e+04 -1.23075e+05 3.04035e+04 -9.26710e+04 Temperature Pressure (bar) Constr. rmsd 2.97775e+02 8.09282e+01 1.90361e-04 DD step 43174999 load imb.: force 1.4% Step Time Lambda 43175000 863500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96098e+03 1.20532e+04 2.14670e+01 6.19737e+01 -8.86766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46148e+04 -1.50834e+04 -1.23277e+05 3.08407e+04 -9.24365e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 9.57835e+01 1.98414e-04 DD step 43179999 load imb.: force 3.5% Step Time Lambda 43180000 863600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13557e+03 1.15916e+04 2.10003e+01 5.22223e+01 -8.95052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34469e+04 -1.48314e+04 -1.22983e+05 3.06498e+04 -9.23332e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 2.58717e+01 1.95688e-04 DD step 43184999 load imb.: force 2.5% Step Time Lambda 43185000 863700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14194e+03 1.20393e+04 1.05570e+01 4.81718e+01 -9.00533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40860e+04 -1.51223e+04 -1.24022e+05 3.08337e+04 -9.31879e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 3.74271e+01 2.00020e-04 DD step 43189999 load imb.: force 2.4% Step Time Lambda 43190000 863800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03143e+03 1.20784e+04 2.36172e+01 7.06268e+01 -8.88673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41668e+04 -1.51034e+04 -1.22933e+05 3.05872e+04 -9.23462e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 2.12173e+01 1.90589e-04 DD step 43194999 load imb.: force 3.6% Step Time Lambda 43195000 863900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74562e+03 1.20706e+04 2.34119e+01 6.50806e+01 -8.96198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42177e+04 -1.50157e+04 -1.23948e+05 3.09583e+04 -9.29901e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -9.37935e+01 1.95143e-04 DD step 43199999 load imb.: force 3.1% Step Time Lambda 43200000 864000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14687e+03 1.19216e+04 1.24389e+01 5.86139e+01 -8.94641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40620e+04 -1.50903e+04 -1.23477e+05 3.04724e+04 -9.30045e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 4.55787e+01 1.88308e-04 DD step 43204999 load imb.: force 4.5% Step Time Lambda 43205000 864100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96463e+03 1.18995e+04 3.49444e+01 5.34491e+01 -8.92075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43031e+04 -1.50651e+04 -1.23623e+05 3.08161e+04 -9.28072e+04 Temperature Pressure (bar) Constr. rmsd 3.01816e+02 4.29071e+01 2.05810e-04 DD step 43209999 load imb.: force 2.0% Step Time Lambda 43210000 864200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91767e+03 1.17817e+04 1.73587e+01 5.65921e+01 -8.94363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36634e+04 -1.48131e+04 -1.23140e+05 3.10630e+04 -9.20765e+04 Temperature Pressure (bar) Constr. rmsd 3.04234e+02 1.32556e-01 1.95080e-04 DD step 43214999 load imb.: force 2.2% Step Time Lambda 43215000 864300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09697e+03 1.17515e+04 2.32786e+01 6.63212e+01 -8.91884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39069e+04 -1.49780e+04 -1.23135e+05 3.07563e+04 -9.23789e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 3.27342e+01 2.04234e-04 DD step 43219999 load imb.: force 2.4% Step Time Lambda 43220000 864400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15201e+03 1.17630e+04 1.59738e+01 8.54294e+01 -8.92760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41269e+04 -1.50402e+04 -1.23427e+05 3.07070e+04 -9.27198e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 1.50330e+01 2.03346e-04 DD step 43224999 load imb.: force 2.6% Step Time Lambda 43225000 864500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95908e+03 1.20077e+04 1.18842e+01 5.39204e+01 -8.90926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37826e+04 -1.49208e+04 -1.22763e+05 3.05567e+04 -9.22066e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 3.63214e+01 1.95330e-04 DD step 43229999 load imb.: force 3.5% Step Time Lambda 43230000 864600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88041e+03 1.21384e+04 1.10417e+01 5.74305e+01 -8.90449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37911e+04 -1.51293e+04 -1.22878e+05 3.03087e+04 -9.25692e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 -5.49975e+01 1.95421e-04 DD step 43234999 load imb.: force 3.0% Step Time Lambda 43235000 864700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01348e+03 1.20433e+04 8.46106e+00 6.32931e+01 -8.90916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.50405e+04 -1.22942e+05 3.09092e+04 -9.20331e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 -4.49238e+01 1.98307e-04 DD step 43239999 load imb.: force 2.9% Step Time Lambda 43240000 864800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90141e+03 1.19153e+04 1.61617e+01 5.75268e+01 -8.87815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41867e+04 -1.50448e+04 -1.23123e+05 3.05533e+04 -9.25692e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 8.91238e+01 2.06368e-04 DD step 43244999 load imb.: force 3.0% Step Time Lambda 43245000 864900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88622e+03 1.19756e+04 1.50500e+01 6.15199e+01 -8.84952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41256e+04 -1.49622e+04 -1.22645e+05 3.05253e+04 -9.21193e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 -1.48497e+01 1.95767e-04 DD step 43249999 load imb.: force 3.5% Step Time Lambda 43250000 865000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91417e+03 1.19206e+04 1.89534e+01 6.46067e+01 -8.86024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41166e+04 -1.49702e+04 -1.22771e+05 3.07628e+04 -9.20080e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 -1.47779e+01 2.02795e-04 DD step 43254999 load imb.: force 2.2% Step Time Lambda 43255000 865100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00987e+03 1.17823e+04 2.05323e+01 6.25313e+01 -8.96230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36025e+04 -1.48465e+04 -1.23197e+05 3.09176e+04 -9.22791e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 -4.61535e+01 1.88772e-04 DD step 43259999 load imb.: force 3.7% Step Time Lambda 43260000 865200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14092e+03 1.18912e+04 8.36828e+00 7.04307e+01 -8.94963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37426e+04 -1.49444e+04 -1.23072e+05 3.06304e+04 -9.24420e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 -2.25822e+01 2.06182e-04 DD step 43264999 load imb.: force 3.1% Step Time Lambda 43265000 865300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05001e+03 1.18875e+04 3.51908e+01 5.29282e+01 -8.91450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.49977e+04 -1.23102e+05 3.07328e+04 -9.23688e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 1.47605e+01 1.90069e-04 DD step 43269999 load imb.: force 6.1% Step Time Lambda 43270000 865400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92976e+03 1.18669e+04 2.64344e+01 5.26514e+01 -8.92322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42870e+04 -1.49638e+04 -1.23607e+05 3.03744e+04 -9.32330e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 -2.28760e+01 1.98360e-04 DD step 43274999 load imb.: force 1.6% Step Time Lambda 43275000 865500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96098e+03 1.18244e+04 1.77563e+01 5.91201e+01 -8.95861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29431e+04 -1.49110e+04 -1.22578e+05 3.04845e+04 -9.20934e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 4.07196e+00 1.98271e-04 DD step 43279999 load imb.: force 2.7% Step Time Lambda 43280000 865600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99678e+03 1.18752e+04 1.60329e+01 3.43636e+01 -8.98926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38691e+04 -1.49445e+04 -1.23784e+05 3.05432e+04 -9.32407e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 8.54600e+01 1.91122e-04 DD step 43284999 load imb.: force 3.0% Step Time Lambda 43285000 865700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05797e+03 1.18009e+04 2.02822e+01 5.26622e+01 -8.91878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38595e+04 -1.50754e+04 -1.23191e+05 3.05000e+04 -9.26908e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 7.47602e+00 1.92757e-04 DD step 43289999 load imb.: force 2.0% Step Time Lambda 43290000 865800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01345e+03 1.18666e+04 4.64974e+01 6.01646e+01 -8.90801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38156e+04 -1.49690e+04 -1.22878e+05 3.05344e+04 -9.23435e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 -8.16585e+01 1.96011e-04 DD step 43294999 load imb.: force 3.8% Step Time Lambda 43295000 865900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00869e+03 1.20036e+04 2.62537e+01 5.24176e+01 -8.92040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43053e+04 -1.49818e+04 -1.23400e+05 3.08146e+04 -9.25855e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 6.24640e+01 1.95074e-04 DD step 43299999 load imb.: force 2.6% Step Time Lambda 43300000 866000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76750e+03 1.19028e+04 1.09630e+01 6.08473e+01 -8.91571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41420e+04 -1.49805e+04 -1.23538e+05 3.08974e+04 -9.26402e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 9.82938e+00 1.96847e-04 DD step 43304999 load imb.: force 1.8% Step Time Lambda 43305000 866100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90512e+03 1.20932e+04 1.32009e+01 4.91209e+01 -8.90516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36824e+04 -1.49254e+04 -1.22599e+05 3.03811e+04 -9.22177e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 -1.18578e+02 1.84516e-04 DD step 43309999 load imb.: force 2.7% Step Time Lambda 43310000 866200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90639e+03 1.18976e+04 1.93386e+01 6.55713e+01 -8.95015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38343e+04 -1.49388e+04 -1.23386e+05 3.08102e+04 -9.25755e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 4.87999e+01 1.99627e-04 DD step 43314999 load imb.: force 3.0% Step Time Lambda 43315000 866300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02115e+03 1.20368e+04 1.35265e+01 6.95442e+01 -8.94542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38721e+04 -1.49433e+04 -1.23129e+05 3.10485e+04 -9.20801e+04 Temperature Pressure (bar) Constr. rmsd 3.04093e+02 3.26377e+01 1.99358e-04 Writing checkpoint, step 43318930 at Sun Mar 8 23:19:23 2015 DD step 43319999 load imb.: force 4.4% Step Time Lambda 43320000 866400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13808e+03 1.18468e+04 1.85944e+01 6.73781e+01 -8.94426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36140e+04 -1.50951e+04 -1.23081e+05 3.06746e+04 -9.24063e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 -4.34526e+01 1.91955e-04 DD step 43324999 load imb.: force 3.3% Step Time Lambda 43325000 866500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98965e+03 1.18754e+04 2.67866e+01 6.51038e+01 -8.97395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32641e+04 -1.50102e+04 -1.23057e+05 3.10090e+04 -9.20477e+04 Temperature Pressure (bar) Constr. rmsd 3.03705e+02 -6.77002e+01 1.97206e-04 DD step 43329999 load imb.: force 2.9% Step Time Lambda 43330000 866600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00894e+03 1.20524e+04 1.21281e+01 4.80646e+01 -8.89404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43196e+04 -1.51528e+04 -1.23291e+05 3.02945e+04 -9.29967e+04 Temperature Pressure (bar) Constr. rmsd 2.96707e+02 -4.91091e+01 1.91681e-04 DD step 43334999 load imb.: force 2.1% Step Time Lambda 43335000 866700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14754e+03 1.21053e+04 1.22925e+01 5.87510e+01 -8.97040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.51242e+04 -1.23739e+05 3.06702e+04 -9.30692e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 3.37595e+01 2.00727e-04 DD step 43339999 load imb.: force 4.2% Step Time Lambda 43340000 866800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09993e+03 1.18968e+04 1.06052e+01 5.10746e+01 -8.89806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35587e+04 -1.50277e+04 -1.22508e+05 3.07048e+04 -9.18037e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 -6.66647e+01 1.95991e-04 DD step 43344999 load imb.: force 4.6% Step Time Lambda 43345000 866900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05134e+03 1.16304e+04 1.51603e+01 5.79661e+01 -8.93833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31449e+04 -1.49753e+04 -1.22749e+05 3.09715e+04 -9.17772e+04 Temperature Pressure (bar) Constr. rmsd 3.03338e+02 5.85717e+01 1.93423e-04 DD step 43349999 load imb.: force 3.1% Step Time Lambda 43350000 867000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96878e+03 1.19324e+04 1.52032e+01 5.81561e+01 -8.88835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42457e+04 -1.50072e+04 -1.23162e+05 3.08756e+04 -9.22863e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 4.62223e+01 1.94330e-04 DD step 43354999 load imb.: force 3.7% Step Time Lambda 43355000 867100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99042e+03 1.18699e+04 1.49192e+01 7.18024e+01 -8.91224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.49839e+04 -1.23164e+05 3.06710e+04 -9.24932e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 7.43978e+01 1.90699e-04 DD step 43359999 load imb.: force 3.9% Step Time Lambda 43360000 867200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04608e+03 1.18178e+04 1.80369e+01 4.98129e+01 -8.92536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37398e+04 -1.49871e+04 -1.23049e+05 3.02668e+04 -9.27820e+04 Temperature Pressure (bar) Constr. rmsd 2.96436e+02 -6.33562e+00 1.97669e-04 DD step 43364999 load imb.: force 2.6% Step Time Lambda 43365000 867300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08943e+03 1.18792e+04 2.54395e+01 4.65423e+01 -8.89200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42225e+04 -1.50169e+04 -1.23119e+05 3.07632e+04 -9.23555e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 3.15936e+01 1.97839e-04 DD step 43369999 load imb.: force 3.3% Step Time Lambda 43370000 867400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00230e+03 1.20807e+04 1.99754e+01 8.17570e+01 -8.95045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47564e+04 -1.52885e+04 -1.24365e+05 3.06553e+04 -9.37094e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 3.91523e+01 1.96135e-04 DD step 43374999 load imb.: force 2.3% Step Time Lambda 43375000 867500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99574e+03 1.18525e+04 1.57418e+01 5.86848e+01 -8.91426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41295e+04 -1.50473e+04 -1.23397e+05 3.09725e+04 -9.24242e+04 Temperature Pressure (bar) Constr. rmsd 3.03348e+02 5.52648e+01 1.86568e-04 DD step 43379999 load imb.: force 1.7% Step Time Lambda 43380000 867600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16502e+03 1.18295e+04 8.65244e+00 6.56343e+01 -8.89267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37840e+04 -1.49958e+04 -1.22638e+05 3.03623e+04 -9.22753e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 -6.20058e+01 1.95153e-04 DD step 43384999 load imb.: force 1.3% Step Time Lambda 43385000 867700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15988e+03 1.18419e+04 1.39837e+01 6.00884e+01 -8.90764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44679e+04 -1.51045e+04 -1.23573e+05 3.05087e+04 -9.30643e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 3.93981e+01 1.99060e-04 DD step 43389999 load imb.: force 3.5% Step Time Lambda 43390000 867800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91534e+03 1.18657e+04 1.98120e+01 7.31015e+01 -8.89200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41063e+04 -1.50636e+04 -1.23216e+05 3.05253e+04 -9.26907e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 -2.10977e+01 1.88854e-04 DD step 43394999 load imb.: force 1.7% Step Time Lambda 43395000 867900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89586e+03 1.19679e+04 1.18428e+01 5.13461e+01 -8.94627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41927e+04 -1.50265e+04 -1.23755e+05 3.05462e+04 -9.32088e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -4.87272e+00 1.95967e-04 DD step 43399999 load imb.: force 4.2% Step Time Lambda 43400000 868000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12786e+03 1.16923e+04 1.99121e+01 7.09858e+01 -8.92592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40010e+04 -1.50237e+04 -1.23373e+05 3.06203e+04 -9.27525e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 4.74866e+01 2.05512e-04 DD step 43404999 load imb.: force 1.4% Step Time Lambda 43405000 868100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05765e+03 1.20058e+04 1.60860e+01 7.42720e+01 -8.92411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38338e+04 -1.51889e+04 -1.23110e+05 3.08118e+04 -9.22981e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 -3.17767e+01 2.02973e-04 DD step 43409999 load imb.: force 2.6% Step Time Lambda 43410000 868200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05126e+03 1.19510e+04 1.09810e+01 6.39060e+01 -8.94166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42856e+04 -1.51382e+04 -1.23763e+05 3.01600e+04 -9.36033e+04 Temperature Pressure (bar) Constr. rmsd 2.95390e+02 9.64055e+00 1.89954e-04 DD step 43414999 load imb.: force 3.4% Step Time Lambda 43415000 868300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08544e+03 1.19777e+04 1.10009e+01 8.50712e+01 -8.93984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36565e+04 -1.50287e+04 -1.22924e+05 3.07900e+04 -9.21344e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 -1.35607e+01 1.84448e-04 DD step 43419999 load imb.: force 2.5% Step Time Lambda 43420000 868400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06245e+03 1.19293e+04 2.53163e+01 7.50303e+01 -8.85235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47700e+04 -1.50936e+04 -1.23295e+05 3.05799e+04 -9.27150e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 7.45188e+01 1.89282e-04 DD step 43424999 load imb.: force 2.9% Step Time Lambda 43425000 868500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96401e+03 1.19472e+04 3.14347e+01 4.98304e+01 -8.93019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40923e+04 -1.50767e+04 -1.23478e+05 3.08563e+04 -9.26221e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 -5.77348e+00 1.94069e-04 DD step 43429999 load imb.: force 3.3% Step Time Lambda 43430000 868600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31121e+03 1.18686e+04 1.98236e+01 6.51914e+01 -8.93210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39681e+04 -1.50815e+04 -1.23106e+05 3.12253e+04 -9.18804e+04 Temperature Pressure (bar) Constr. rmsd 3.05824e+02 3.54947e+01 2.02619e-04 DD step 43434999 load imb.: force 2.7% Step Time Lambda 43435000 868700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00143e+03 1.16646e+04 1.61350e+01 6.42083e+01 -8.95646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39178e+04 -1.49114e+04 -1.23647e+05 3.05103e+04 -9.31371e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 9.34673e+00 1.87367e-04 DD step 43439999 load imb.: force 3.9% Step Time Lambda 43440000 868800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97704e+03 1.21241e+04 6.71350e+00 4.93654e+01 -8.92559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44145e+04 -1.51903e+04 -1.23703e+05 3.11631e+04 -9.25403e+04 Temperature Pressure (bar) Constr. rmsd 3.05215e+02 7.82042e+01 1.98836e-04 DD step 43444999 load imb.: force 1.9% Step Time Lambda 43445000 868900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88243e+03 1.18273e+04 1.79700e+01 8.16765e+01 -8.88396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38050e+04 -1.48988e+04 -1.22734e+05 3.07466e+04 -9.19875e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 -1.55396e+01 1.90971e-04 DD step 43449999 load imb.: force 3.1% Step Time Lambda 43450000 869000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05526e+03 1.20289e+04 1.64012e+01 5.26571e+01 -8.91771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44800e+04 -1.51748e+04 -1.23679e+05 3.09587e+04 -9.27200e+04 Temperature Pressure (bar) Constr. rmsd 3.03213e+02 2.30225e+01 1.88774e-04 DD step 43454999 load imb.: force 1.8% Step Time Lambda 43455000 869100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02299e+03 1.18436e+04 1.46608e+01 6.08115e+01 -8.89153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44892e+04 -1.50001e+04 -1.23462e+05 3.07946e+04 -9.26679e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 1.22646e+02 1.90592e-04 DD step 43459999 load imb.: force 3.5% Step Time Lambda 43460000 869200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92880e+03 1.19418e+04 2.23413e+01 5.87109e+01 -8.91036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39801e+04 -1.50188e+04 -1.23151e+05 3.05941e+04 -9.25567e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 4.52668e+01 1.94984e-04 DD step 43464999 load imb.: force 1.2% Step Time Lambda 43465000 869300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10865e+03 1.18883e+04 2.32599e+01 5.28748e+01 -8.91458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42153e+04 -1.50756e+04 -1.23364e+05 3.03649e+04 -9.29988e+04 Temperature Pressure (bar) Constr. rmsd 2.97397e+02 6.20462e+01 2.04019e-04 DD step 43469999 load imb.: force 3.1% Step Time Lambda 43470000 869400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79852e+03 1.18796e+04 1.29233e+01 4.95297e+01 -8.92777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39624e+04 -1.49944e+04 -1.23494e+05 3.05084e+04 -9.29855e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -7.81001e+01 1.89990e-04 DD step 43474999 load imb.: force 4.0% Step Time Lambda 43475000 869500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06398e+03 1.22013e+04 1.12153e+01 5.94465e+01 -8.90269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43914e+04 -1.51438e+04 -1.23226e+05 3.10105e+04 -9.22156e+04 Temperature Pressure (bar) Constr. rmsd 3.03720e+02 -8.46739e+01 1.94488e-04 DD step 43479999 load imb.: force 3.5% Step Time Lambda 43480000 869600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87213e+03 1.16806e+04 2.47570e+01 6.64970e+01 -8.93127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36759e+04 -1.47881e+04 -1.23133e+05 3.08674e+04 -9.22654e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 2.78885e+01 1.98640e-04 DD step 43484999 load imb.: force 5.3% Step Time Lambda 43485000 869700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97875e+03 1.20246e+04 1.51279e+01 7.36374e+01 -8.88864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.50467e+04 -1.22818e+05 3.05070e+04 -9.23112e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 6.39774e+01 1.86257e-04 DD step 43489999 load imb.: force 3.9% Step Time Lambda 43490000 869800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02890e+03 1.21266e+04 3.55064e+01 8.63983e+01 -8.91293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40322e+04 -1.50403e+04 -1.22924e+05 3.04809e+04 -9.24434e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 -1.75398e+01 1.82289e-04 DD step 43494999 load imb.: force 1.4% Step Time Lambda 43495000 869900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97167e+03 1.20748e+04 8.61569e+00 7.78266e+01 -8.88817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41009e+04 -1.49909e+04 -1.22841e+05 3.06057e+04 -9.22350e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 5.91060e+00 2.00082e-04 DD step 43499999 load imb.: force 1.9% Step Time Lambda 43500000 870000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97439e+03 1.19790e+04 1.33955e+01 4.94000e+01 -8.88544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41614e+04 -1.51286e+04 -1.23128e+05 3.05506e+04 -9.25775e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 6.03795e+00 2.00180e-04 DD step 43504999 load imb.: force 1.3% Step Time Lambda 43505000 870100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09222e+03 1.19759e+04 2.72409e+01 7.74072e+01 -8.89836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.50769e+04 -1.22996e+05 3.04674e+04 -9.25286e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 -8.91228e+01 1.99410e-04 DD step 43509999 load imb.: force 1.7% Step Time Lambda 43510000 870200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80408e+03 1.18616e+04 2.92490e+01 6.78423e+01 -8.87977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43531e+04 -1.50723e+04 -1.23460e+05 3.06650e+04 -9.27953e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 5.47895e+01 1.99119e-04 DD step 43514999 load imb.: force 4.2% Step Time Lambda 43515000 870300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02221e+03 1.18540e+04 2.17895e+01 5.32496e+01 -8.95903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38524e+04 -1.49068e+04 -1.23398e+05 3.07256e+04 -9.26727e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 -3.43085e+01 1.93693e-04 Writing checkpoint, step 43518555 at Sun Mar 8 23:34:23 2015 DD step 43519999 load imb.: force 3.2% Step Time Lambda 43520000 870400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86972e+03 1.19260e+04 1.62617e+01 5.90718e+01 -8.91587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39550e+04 -1.49445e+04 -1.23187e+05 3.08587e+04 -9.23284e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 4.01811e+01 1.91603e-04 DD step 43524999 load imb.: force 2.8% Step Time Lambda 43525000 870500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03324e+03 1.20725e+04 3.15969e+01 6.74765e+01 -8.95237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38587e+04 -1.51765e+04 -1.23354e+05 3.02743e+04 -9.30798e+04 Temperature Pressure (bar) Constr. rmsd 2.96510e+02 1.61675e+01 2.03757e-04 DD step 43529999 load imb.: force 2.4% Step Time Lambda 43530000 870600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94227e+03 1.19541e+04 1.71685e+01 4.43903e+01 -8.93250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37021e+04 -1.49427e+04 -1.23012e+05 3.09395e+04 -9.20725e+04 Temperature Pressure (bar) Constr. rmsd 3.03024e+02 -2.31645e+00 1.88415e-04 DD step 43534999 load imb.: force 2.8% Step Time Lambda 43535000 870700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02542e+03 1.19645e+04 1.73510e+01 3.83693e+01 -8.90712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37901e+04 -1.50763e+04 -1.22892e+05 3.09257e+04 -9.19663e+04 Temperature Pressure (bar) Constr. rmsd 3.02890e+02 1.15983e+01 2.00593e-04 DD step 43539999 load imb.: force 1.8% Step Time Lambda 43540000 870800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07012e+03 1.18766e+04 1.26754e+01 6.09780e+01 -8.94013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38419e+04 -1.49794e+04 -1.23202e+05 3.04536e+04 -9.27486e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 -8.44718e+01 1.84141e-04 DD step 43544999 load imb.: force 3.1% Step Time Lambda 43545000 870900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06238e+03 1.17641e+04 2.13255e+01 7.77770e+01 -8.91205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36675e+04 -1.49139e+04 -1.22776e+05 3.09676e+04 -9.18087e+04 Temperature Pressure (bar) Constr. rmsd 3.03300e+02 -8.03537e+01 2.00159e-04 DD step 43549999 load imb.: force 1.9% Step Time Lambda 43550000 871000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92833e+03 1.19863e+04 2.53429e+01 6.16507e+01 -8.89558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43514e+04 -1.50982e+04 -1.23404e+05 3.04670e+04 -9.29368e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 -6.43400e+00 2.08217e-04 DD step 43554999 load imb.: force 2.3% Step Time Lambda 43555000 871100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09974e+03 1.16145e+04 7.89120e+00 5.35016e+01 -8.90117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36167e+04 -1.49921e+04 -1.22845e+05 3.07312e+04 -9.21136e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 9.10606e+01 1.97904e-04 DD step 43559999 load imb.: force 3.7% Step Time Lambda 43560000 871200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99604e+03 1.19062e+04 2.95170e+01 7.71735e+01 -8.96083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37883e+04 -1.49552e+04 -1.23343e+05 3.06679e+04 -9.26750e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 3.10465e+01 1.95765e-04 DD step 43564999 load imb.: force 3.4% Step Time Lambda 43565000 871300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23144e+03 1.20530e+04 2.07172e+01 5.25428e+01 -8.92628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41860e+04 -1.50267e+04 -1.23118e+05 3.06059e+04 -9.25118e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 -3.69849e+01 1.93259e-04 DD step 43569999 load imb.: force 3.6% Step Time Lambda 43570000 871400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18684e+03 1.18543e+04 2.55219e+01 5.63243e+01 -8.95413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.49561e+04 -1.23431e+05 3.07206e+04 -9.27108e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 -2.82682e+00 1.97964e-04 DD step 43574999 load imb.: force 2.4% Step Time Lambda 43575000 871500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05244e+03 1.17727e+04 2.00911e+01 5.82732e+01 -8.94901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33837e+04 -1.48121e+04 -1.22782e+05 3.05653e+04 -9.22170e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 9.40378e+00 1.99793e-04 DD step 43579999 load imb.: force 2.1% Step Time Lambda 43580000 871600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87805e+03 1.16694e+04 1.91977e+01 7.30219e+01 -8.97528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35669e+04 -1.48513e+04 -1.23531e+05 3.04445e+04 -9.30869e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 -4.77459e+01 2.07129e-04 DD step 43584999 load imb.: force 2.4% Step Time Lambda 43585000 871700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86876e+03 1.19141e+04 2.44976e+01 6.35308e+01 -8.97220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36240e+04 -1.48669e+04 -1.23342e+05 3.07709e+04 -9.25711e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 3.98978e+01 1.97954e-04 DD step 43589999 load imb.: force 2.1% Step Time Lambda 43590000 871800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25544e+03 1.20161e+04 2.01693e+01 5.87801e+01 -8.98397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36200e+04 -1.50342e+04 -1.23143e+05 3.02839e+04 -9.28596e+04 Temperature Pressure (bar) Constr. rmsd 2.96604e+02 1.45953e+01 1.88974e-04 DD step 43594999 load imb.: force 1.4% Step Time Lambda 43595000 871900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08725e+03 1.21238e+04 3.44552e+01 4.46710e+01 -8.88244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41068e+04 -1.50807e+04 -1.22722e+05 3.00999e+04 -9.26218e+04 Temperature Pressure (bar) Constr. rmsd 2.94802e+02 3.23136e+01 1.83761e-04 DD step 43599999 load imb.: force 2.7% Step Time Lambda 43600000 872000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15562e+03 1.16316e+04 2.27526e+01 4.40237e+01 -8.93986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39931e+04 -1.49584e+04 -1.23496e+05 3.11082e+04 -9.23879e+04 Temperature Pressure (bar) Constr. rmsd 3.04677e+02 1.00372e+01 2.04090e-04 DD step 43604999 load imb.: force 4.5% Step Time Lambda 43605000 872100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09939e+03 1.19280e+04 1.90375e+01 5.38560e+01 -8.93801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38166e+04 -1.50522e+04 -1.23148e+05 3.05466e+04 -9.26019e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -2.82262e-01 1.92588e-04 DD step 43609999 load imb.: force 1.4% Step Time Lambda 43610000 872200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99901e+03 1.17269e+04 1.74360e+01 6.06916e+01 -8.96966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36289e+04 -1.49139e+04 -1.23435e+05 3.06858e+04 -9.27496e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 3.02623e+00 1.96016e-04 DD step 43614999 load imb.: force 2.3% Step Time Lambda 43615000 872300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97287e+03 1.17569e+04 3.30683e+01 5.37804e+01 -8.95630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34130e+04 -1.49449e+04 -1.23104e+05 3.07711e+04 -9.23332e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 1.68461e+01 1.94263e-04 DD step 43619999 load imb.: force 1.6% Step Time Lambda 43620000 872400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98039e+03 1.19348e+04 1.77642e+01 5.92276e+01 -8.96184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32835e+04 -1.50130e+04 -1.22923e+05 3.07571e+04 -9.21655e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -7.16040e+01 1.98069e-04 DD step 43624999 load imb.: force 2.9% Step Time Lambda 43625000 872500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89185e+03 1.17945e+04 1.25759e+01 5.88367e+01 -8.88946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39965e+04 -1.50278e+04 -1.23161e+05 3.05625e+04 -9.25987e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 2.04343e+01 1.96737e-04 DD step 43629999 load imb.: force 2.2% Step Time Lambda 43630000 872600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06581e+03 1.20287e+04 2.46862e+01 4.49290e+01 -8.87698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48591e+04 -1.51513e+04 -1.23616e+05 3.04452e+04 -9.31709e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 -3.90996e+01 1.97081e-04 DD step 43634999 load imb.: force 3.2% Step Time Lambda 43635000 872700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03761e+03 1.18759e+04 1.25156e+01 4.00805e+01 -8.92608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31285e+04 -1.50601e+04 -1.22483e+05 3.08211e+04 -9.16622e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 -1.37378e+02 2.03255e-04 DD step 43639999 load imb.: force 3.4% Step Time Lambda 43640000 872800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11170e+03 1.19826e+04 1.09016e+01 7.07763e+01 -8.96351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39672e+04 -1.50606e+04 -1.23487e+05 3.02682e+04 -9.32188e+04 Temperature Pressure (bar) Constr. rmsd 2.96450e+02 9.80152e+01 1.97100e-04 DD step 43644999 load imb.: force 2.5% Step Time Lambda 43645000 872900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15175e+03 1.16222e+04 1.82153e+01 6.58590e+01 -8.90930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34991e+04 -1.50814e+04 -1.22815e+05 3.05667e+04 -9.22487e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 7.44110e+01 1.96672e-04 DD step 43649999 load imb.: force 6.4% Step Time Lambda 43650000 873000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17237e+03 1.20734e+04 1.61826e+01 5.37221e+01 -8.95787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38518e+04 -1.51631e+04 -1.23278e+05 3.05095e+04 -9.27685e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 -2.88256e+01 1.94412e-04 DD step 43654999 load imb.: force 4.8% Step Time Lambda 43655000 873100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86798e+03 1.19875e+04 3.33015e+01 3.94183e+01 -8.89811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40424e+04 -1.50768e+04 -1.23172e+05 3.10029e+04 -9.21691e+04 Temperature Pressure (bar) Constr. rmsd 3.03646e+02 6.54006e+01 2.09704e-04 DD step 43659999 load imb.: force 2.4% Step Time Lambda 43660000 873200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95323e+03 1.16440e+04 2.26970e+01 6.08439e+01 -8.93052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30278e+04 -1.49105e+04 -1.22563e+05 3.08393e+04 -9.17234e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 1.50318e+01 1.96164e-04 DD step 43664999 load imb.: force 3.7% Step Time Lambda 43665000 873300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04134e+03 1.19383e+04 9.00605e+00 6.14367e+01 -8.96900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38706e+04 -1.49734e+04 -1.23484e+05 3.05249e+04 -9.29590e+04 Temperature Pressure (bar) Constr. rmsd 2.98964e+02 1.21166e+02 2.00983e-04 DD step 43669999 load imb.: force 2.8% Step Time Lambda 43670000 873400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27535e+03 1.22288e+04 8.51205e+00 4.12101e+01 -8.94833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46812e+04 -1.54425e+04 -1.24053e+05 3.04945e+04 -9.35586e+04 Temperature Pressure (bar) Constr. rmsd 2.98667e+02 -6.90253e+01 1.92636e-04 DD step 43674999 load imb.: force 3.3% Step Time Lambda 43675000 873500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23693e+03 1.19743e+04 1.93256e+01 6.08034e+01 -8.90512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40290e+04 -1.50785e+04 -1.22867e+05 3.06196e+04 -9.22477e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 7.96022e+01 1.88762e-04 DD step 43679999 load imb.: force 3.9% Step Time Lambda 43680000 873600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99919e+03 1.19020e+04 1.92020e+01 5.35366e+01 -8.91424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44092e+04 -1.51542e+04 -1.23732e+05 2.99020e+04 -9.38299e+04 Temperature Pressure (bar) Constr. rmsd 2.92864e+02 4.58297e+01 1.81803e-04 DD step 43684999 load imb.: force 3.2% Step Time Lambda 43685000 873700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16506e+03 1.20732e+04 3.12455e+01 5.10531e+01 -8.96289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39818e+04 -1.51867e+04 -1.23477e+05 3.10250e+04 -9.24517e+04 Temperature Pressure (bar) Constr. rmsd 3.03862e+02 1.84612e+01 1.93656e-04 DD step 43689999 load imb.: force 2.0% Step Time Lambda 43690000 873800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93407e+03 1.18876e+04 1.51167e+01 5.40935e+01 -8.92436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36167e+04 -1.49656e+04 -1.22935e+05 3.08915e+04 -9.20435e+04 Temperature Pressure (bar) Constr. rmsd 3.02555e+02 -2.26951e+00 2.25479e-04 DD step 43694999 load imb.: force 3.6% Step Time Lambda 43695000 873900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04782e+03 1.18320e+04 3.11884e+01 6.06838e+01 -8.97548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.50626e+04 -1.23846e+05 3.06346e+04 -9.32111e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 3.18087e+01 2.01602e-04 DD step 43699999 load imb.: force 2.7% Step Time Lambda 43700000 874000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01354e+03 1.18250e+04 1.16857e+01 5.34464e+01 -8.91218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40115e+04 -1.48851e+04 -1.23115e+05 3.09964e+04 -9.21183e+04 Temperature Pressure (bar) Constr. rmsd 3.03582e+02 2.20833e+02 2.03797e-04 DD step 43704999 load imb.: force 1.5% Step Time Lambda 43705000 874100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10386e+03 1.19935e+04 3.54515e+01 8.84679e+01 -8.94569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38229e+04 -1.50727e+04 -1.23131e+05 3.03836e+04 -9.27475e+04 Temperature Pressure (bar) Constr. rmsd 2.97580e+02 -2.98593e+01 1.92908e-04 DD step 43709999 load imb.: force 1.7% Step Time Lambda 43710000 874200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83850e+03 1.19692e+04 2.19195e+01 4.65355e+01 -8.91751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43402e+04 -1.50208e+04 -1.23660e+05 3.05932e+04 -9.30668e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 2.57681e+01 1.89384e-04 DD step 43714999 load imb.: force 1.9% Step Time Lambda 43715000 874300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16903e+03 1.19334e+04 1.50507e+01 3.56378e+01 -8.93710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.49963e+04 -1.23249e+05 3.05842e+04 -9.26647e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 3.71363e+01 1.94193e-04 Writing checkpoint, step 43718090 at Sun Mar 8 23:49:23 2015 DD step 43719999 load imb.: force 1.9% Step Time Lambda 43720000 874400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96866e+03 1.20040e+04 1.76863e+01 5.56258e+01 -8.87354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.51259e+04 -1.23391e+05 3.04954e+04 -9.28958e+04 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 4.17107e+01 1.93781e-04 DD step 43724999 load imb.: force 2.6% Step Time Lambda 43725000 874500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06631e+03 1.16716e+04 1.05933e+01 6.44061e+01 -8.95926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37344e+04 -1.50008e+04 -1.23515e+05 3.08488e+04 -9.26662e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 -5.60338e+01 2.01468e-04 DD step 43729999 load imb.: force 2.1% Step Time Lambda 43730000 874600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13050e+03 1.16582e+04 1.73225e+01 7.38549e+01 -8.87102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37270e+04 -1.48391e+04 -1.22397e+05 3.08098e+04 -9.15867e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 2.28950e+01 1.98927e-04 DD step 43734999 load imb.: force 1.7% Step Time Lambda 43735000 874700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24867e+03 1.20544e+04 4.53335e+01 5.39058e+01 -8.94339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37410e+04 -1.48795e+04 -1.22652e+05 3.06737e+04 -9.19784e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 -2.67493e+01 2.06210e-04 DD step 43739999 load imb.: force 4.5% Step Time Lambda 43740000 874800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13388e+03 1.19273e+04 3.01189e+01 6.81769e+01 -8.91458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.52094e+04 -1.23629e+05 3.09295e+04 -9.26997e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 4.07894e+01 1.95981e-04 DD step 43744999 load imb.: force 1.1% Step Time Lambda 43745000 874900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12650e+03 1.18230e+04 1.39986e+01 6.77351e+01 -8.96785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44265e+04 -1.49281e+04 -1.24002e+05 3.02716e+04 -9.37302e+04 Temperature Pressure (bar) Constr. rmsd 2.96484e+02 5.59839e+00 1.85557e-04 DD step 43749999 load imb.: force 2.5% Step Time Lambda 43750000 875000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06994e+03 1.20427e+04 1.39947e+01 6.10160e+01 -8.97236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37638e+04 -1.50156e+04 -1.23315e+05 3.07136e+04 -9.26018e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 -1.09933e+02 2.00653e-04 DD step 43754999 load imb.: force 0.7% Step Time Lambda 43755000 875100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05680e+03 1.18415e+04 2.34350e+01 7.23914e+01 -8.95985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34592e+04 -1.49379e+04 -1.23001e+05 3.05422e+04 -9.24592e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 -4.49812e+00 2.03430e-04 DD step 43759999 load imb.: force 2.0% Step Time Lambda 43760000 875200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89964e+03 1.17039e+04 2.26839e+01 6.06744e+01 -8.94253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34495e+04 -1.48542e+04 -1.23042e+05 3.07862e+04 -9.22559e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 1.01003e+02 1.95400e-04 DD step 43764999 load imb.: force 2.4% Step Time Lambda 43765000 875300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22773e+03 1.19771e+04 2.02731e+01 5.83851e+01 -8.86336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39555e+04 -1.50915e+04 -1.22397e+05 3.01653e+04 -9.22318e+04 Temperature Pressure (bar) Constr. rmsd 2.95442e+02 -1.84187e+01 1.96144e-04 DD step 43769999 load imb.: force 2.9% Step Time Lambda 43770000 875400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34613e+03 1.18577e+04 2.63092e+01 5.65566e+01 -8.93579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36254e+04 -1.50879e+04 -1.22784e+05 3.03491e+04 -9.24354e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 -3.44802e+01 1.96531e-04 DD step 43774999 load imb.: force 3.2% Step Time Lambda 43775000 875500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18568e+03 1.19027e+04 2.25672e+01 6.54648e+01 -8.89769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42646e+04 -1.52110e+04 -1.23276e+05 3.08940e+04 -9.23821e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 -1.14328e+02 1.92390e-04 DD step 43779999 load imb.: force 2.5% Step Time Lambda 43780000 875600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96089e+03 1.21003e+04 2.54132e+01 4.13160e+01 -8.94412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45426e+04 -1.53009e+04 -1.24157e+05 3.02953e+04 -9.38615e+04 Temperature Pressure (bar) Constr. rmsd 2.96716e+02 1.31193e+00 1.97900e-04 DD step 43784999 load imb.: force 1.5% Step Time Lambda 43785000 875700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00920e+03 1.19618e+04 1.52613e+01 5.30117e+01 -8.91315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39725e+04 -1.50445e+04 -1.23109e+05 3.05338e+04 -9.25754e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 5.54521e+00 1.95659e-04 DD step 43789999 load imb.: force 3.2% Step Time Lambda 43790000 875800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08669e+03 1.20889e+04 9.88463e+00 6.80569e+01 -8.93960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44163e+04 -1.51115e+04 -1.23670e+05 3.11513e+04 -9.25190e+04 Temperature Pressure (bar) Constr. rmsd 3.05099e+02 1.32949e+02 1.89798e-04 DD step 43794999 load imb.: force 2.6% Step Time Lambda 43795000 875900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19875e+03 1.18216e+04 1.43060e+01 6.93905e+01 -8.91731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41109e+04 -1.49805e+04 -1.23160e+05 3.05014e+04 -9.26590e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 -6.52085e+01 1.92906e-04 DD step 43799999 load imb.: force 2.9% Step Time Lambda 43800000 876000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84121e+03 1.20764e+04 1.77690e+01 5.98376e+01 -8.93524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.50201e+04 -1.23485e+05 3.09959e+04 -9.24896e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 -7.17164e+01 2.01946e-04 DD step 43804999 load imb.: force 2.1% Step Time Lambda 43805000 876100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96597e+03 1.18858e+04 6.50138e+00 5.71772e+01 -8.95059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40960e+04 -1.51147e+04 -1.23801e+05 3.03230e+04 -9.34781e+04 Temperature Pressure (bar) Constr. rmsd 2.96987e+02 4.23610e+01 1.94220e-04 DD step 43809999 load imb.: force 2.4% Step Time Lambda 43810000 876200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98964e+03 1.17442e+04 1.36302e+01 7.64372e+01 -8.90080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38239e+04 -1.50524e+04 -1.23060e+05 3.08388e+04 -9.22216e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 -1.46920e+01 1.97335e-04 DD step 43814999 load imb.: force 1.6% Step Time Lambda 43815000 876300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99376e+03 1.18214e+04 1.73058e+01 5.90746e+01 -8.92566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37071e+04 -1.49395e+04 -1.23012e+05 3.03674e+04 -9.26442e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 -1.11319e+00 1.89744e-04 DD step 43819999 load imb.: force 1.4% Step Time Lambda 43820000 876400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84929e+03 1.21326e+04 1.47833e+01 5.59104e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38544e+04 -1.50915e+04 -1.23227e+05 3.09295e+04 -9.22974e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 -6.02299e+01 1.93337e-04 DD step 43824999 load imb.: force 2.8% Step Time Lambda 43825000 876500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03740e+03 1.17817e+04 3.13698e+01 3.76822e+01 -8.95908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38136e+04 -1.49626e+04 -1.23479e+05 3.02097e+04 -9.32691e+04 Temperature Pressure (bar) Constr. rmsd 2.95877e+02 -6.53693e-01 1.92722e-04 DD step 43829999 load imb.: force 2.9% Step Time Lambda 43830000 876600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04661e+03 1.19110e+04 2.20254e+01 4.89682e+01 -8.94546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39051e+04 -1.50122e+04 -1.23343e+05 3.05060e+04 -9.28372e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 1.41217e+02 1.93105e-04 DD step 43834999 load imb.: force 2.8% Step Time Lambda 43835000 876700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89029e+03 1.21199e+04 1.55189e+01 8.27429e+01 -8.97353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39146e+04 -1.51198e+04 -1.23661e+05 3.02838e+04 -9.33775e+04 Temperature Pressure (bar) Constr. rmsd 2.96603e+02 -1.31382e+00 1.98126e-04 DD step 43839999 load imb.: force 2.7% Step Time Lambda 43840000 876800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07461e+03 1.18951e+04 1.35925e+01 5.71579e+01 -8.90336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.50609e+04 -1.23310e+05 3.07655e+04 -9.25448e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -4.93551e+01 1.94472e-04 DD step 43844999 load imb.: force 1.5% Step Time Lambda 43845000 876900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96200e+03 1.20469e+04 1.99609e+01 6.03212e+01 -8.90201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.51364e+04 -1.23302e+05 3.10648e+04 -9.22376e+04 Temperature Pressure (bar) Constr. rmsd 3.04252e+02 1.37272e+01 1.89464e-04 DD step 43849999 load imb.: force 0.8% Step Time Lambda 43850000 877000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10538e+03 1.19781e+04 6.24979e+00 6.47697e+01 -8.92560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41578e+04 -1.50112e+04 -1.23270e+05 3.02204e+04 -9.30501e+04 Temperature Pressure (bar) Constr. rmsd 2.95982e+02 8.46003e+01 1.93083e-04 DD step 43854999 load imb.: force 3.1% Step Time Lambda 43855000 877100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14189e+03 1.19786e+04 1.82367e+01 4.10505e+01 -8.94114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41532e+04 -1.50823e+04 -1.23467e+05 3.07083e+04 -9.27589e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 -4.02664e+01 2.04821e-04 DD step 43859999 load imb.: force 3.6% Step Time Lambda 43860000 877200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19611e+03 1.19367e+04 5.55632e+00 5.72453e+01 -8.93555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45163e+04 -1.52524e+04 -1.23929e+05 3.04392e+04 -9.34893e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 1.33662e+01 1.93997e-04 DD step 43864999 load imb.: force 3.7% Step Time Lambda 43865000 877300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97260e+03 1.16620e+04 1.64855e+01 9.30615e+01 -8.90612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36463e+04 -1.48865e+04 -1.22850e+05 3.08610e+04 -9.19890e+04 Temperature Pressure (bar) Constr. rmsd 3.02256e+02 -4.97006e+00 2.05055e-04 DD step 43869999 load imb.: force 3.0% Step Time Lambda 43870000 877400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06375e+03 1.19643e+04 1.51482e+01 5.15754e+01 -8.95855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40616e+04 -1.50589e+04 -1.23611e+05 3.04361e+04 -9.31751e+04 Temperature Pressure (bar) Constr. rmsd 2.98095e+02 -3.27987e+01 1.89492e-04 DD step 43874999 load imb.: force 4.0% Step Time Lambda 43875000 877500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07799e+03 1.19260e+04 1.07779e+01 6.91931e+01 -8.94120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39945e+04 -1.50001e+04 -1.23323e+05 3.06833e+04 -9.26393e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 -7.72762e+00 1.95373e-04 DD step 43879999 load imb.: force 2.8% Step Time Lambda 43880000 877600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11515e+03 1.17296e+04 1.41551e+01 5.06086e+01 -8.90640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36749e+04 -1.48671e+04 -1.22697e+05 3.09862e+04 -9.17103e+04 Temperature Pressure (bar) Constr. rmsd 3.03482e+02 -2.45739e+01 2.04404e-04 DD step 43884999 load imb.: force 2.8% Step Time Lambda 43885000 877700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02407e+03 1.17295e+04 2.40078e+01 4.95556e+01 -8.88556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39094e+04 -1.48711e+04 -1.22809e+05 3.04863e+04 -9.23227e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 -1.44912e+01 1.97068e-04 DD step 43889999 load imb.: force 3.8% Step Time Lambda 43890000 877800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93757e+03 1.16928e+04 1.64983e+01 5.29579e+01 -8.89404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36122e+04 -1.48142e+04 -1.22667e+05 3.11433e+04 -9.15236e+04 Temperature Pressure (bar) Constr. rmsd 3.05021e+02 -2.67051e+01 1.93244e-04 DD step 43894999 load imb.: force 3.0% Step Time Lambda 43895000 877900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03977e+03 1.18825e+04 2.58096e+01 5.94958e+01 -8.91407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39045e+04 -1.51538e+04 -1.23191e+05 3.03842e+04 -9.28072e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 -3.50391e+01 1.93753e-04 DD step 43899999 load imb.: force 2.7% Step Time Lambda 43900000 878000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95285e+03 1.20074e+04 1.36063e+01 6.09604e+01 -8.89611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.50075e+04 -1.23225e+05 3.05107e+04 -9.27143e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 3.86141e+01 1.92302e-04 DD step 43904999 load imb.: force 4.3% Step Time Lambda 43905000 878100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17695e+03 1.19162e+04 8.22929e+00 7.20539e+01 -8.93042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48908e+04 -1.50538e+04 -1.24075e+05 3.06640e+04 -9.34113e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 7.76267e+01 2.07234e-04 DD step 43909999 load imb.: force 2.2% Step Time Lambda 43910000 878200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10555e+03 1.20219e+04 1.39687e+01 5.53091e+01 -8.95803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42949e+04 -1.51001e+04 -1.23779e+05 3.04798e+04 -9.32988e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 6.79406e+01 2.05659e-04 DD step 43914999 load imb.: force 1.3% Step Time Lambda 43915000 878300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83998e+03 1.18961e+04 1.10532e+01 3.90809e+01 -8.90624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38146e+04 -1.49353e+04 -1.23026e+05 3.09681e+04 -9.20580e+04 Temperature Pressure (bar) Constr. rmsd 3.03305e+02 -4.33882e+01 1.99240e-04 Writing checkpoint, step 43917680 at Mon Mar 9 00:04:23 2015 DD step 43919999 load imb.: force 2.6% Step Time Lambda 43920000 878400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84631e+03 1.19346e+04 8.29668e+00 5.42899e+01 -8.89445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39989e+04 -1.50436e+04 -1.23144e+05 3.06261e+04 -9.25174e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -6.86293e+01 1.97125e-04 DD step 43924999 load imb.: force 4.7% Step Time Lambda 43925000 878500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21197e+03 1.21825e+04 1.24050e+01 6.79905e+01 -8.98070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37840e+04 -1.52441e+04 -1.23360e+05 3.05482e+04 -9.28121e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 -8.88704e+00 1.92268e-04 DD step 43929999 load imb.: force 2.8% Step Time Lambda 43930000 878600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07981e+03 1.19613e+04 3.10418e+01 4.08096e+01 -8.94200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35175e+04 -1.49355e+04 -1.22760e+05 3.03468e+04 -9.24133e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 -1.52343e+02 1.93350e-04 DD step 43934999 load imb.: force 1.4% Step Time Lambda 43935000 878700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00212e+03 1.18086e+04 1.09065e+01 6.28505e+01 -8.94858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38593e+04 -1.49589e+04 -1.23420e+05 3.11184e+04 -9.23012e+04 Temperature Pressure (bar) Constr. rmsd 3.04777e+02 1.76999e+01 1.98365e-04 DD step 43939999 load imb.: force 2.6% Step Time Lambda 43940000 878800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99428e+03 1.20878e+04 2.52253e+01 5.37629e+01 -8.89417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39409e+04 -1.49963e+04 -1.22718e+05 3.06548e+04 -9.20631e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -4.83630e+01 1.99177e-04 DD step 43944999 load imb.: force 2.4% Step Time Lambda 43945000 878900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86887e+03 1.20800e+04 9.69122e+00 6.14450e+01 -8.87619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48036e+04 -1.49974e+04 -1.23543e+05 3.10702e+04 -9.24726e+04 Temperature Pressure (bar) Constr. rmsd 3.04305e+02 1.25043e+01 2.02531e-04 DD step 43949999 load imb.: force 5.8% Step Time Lambda 43950000 879000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07358e+03 1.18699e+04 2.18803e+01 6.68235e+01 -8.92679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38508e+04 -1.49788e+04 -1.23065e+05 3.07752e+04 -9.22902e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 5.24136e+01 1.99138e-04 DD step 43954999 load imb.: force 1.3% Step Time Lambda 43955000 879100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97787e+03 1.20233e+04 3.19982e+01 6.87268e+01 -8.88284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41336e+04 -1.50022e+04 -1.22862e+05 3.07232e+04 -9.21391e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 2.05588e+00 1.87969e-04 DD step 43959999 load imb.: force 4.5% Step Time Lambda 43960000 879200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07684e+03 1.15845e+04 1.70968e+01 6.75202e+01 -8.89821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31369e+04 -1.50070e+04 -1.22380e+05 3.10587e+04 -9.13214e+04 Temperature Pressure (bar) Constr. rmsd 3.04192e+02 -3.40686e+01 2.09241e-04 DD step 43964999 load imb.: force 3.2% Step Time Lambda 43965000 879300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97149e+03 1.20130e+04 1.04507e+01 4.22615e+01 -8.90853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43374e+04 -1.51538e+04 -1.23539e+05 3.04027e+04 -9.31366e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 1.85026e+01 2.05763e-04 DD step 43969999 load imb.: force 2.3% Step Time Lambda 43970000 879400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11293e+03 1.18418e+04 1.17096e+01 4.48291e+01 -8.93227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38515e+04 -1.50932e+04 -1.23256e+05 3.04420e+04 -9.28140e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 5.40833e+01 1.92942e-04 DD step 43974999 load imb.: force 3.7% Step Time Lambda 43975000 879500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89552e+03 1.21561e+04 6.45639e+00 5.93355e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44471e+04 -1.49921e+04 -1.23602e+05 3.06361e+04 -9.29656e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 2.12675e+01 2.03200e-04 DD step 43979999 load imb.: force 2.3% Step Time Lambda 43980000 879600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13549e+03 1.20391e+04 2.03957e+01 6.00959e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38231e+04 -1.50418e+04 -1.22932e+05 3.03311e+04 -9.26011e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 -2.53757e+01 1.91843e-04 DD step 43984999 load imb.: force 2.2% Step Time Lambda 43985000 879700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98841e+03 1.17484e+04 5.10448e+01 9.94407e+01 -8.89623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41201e+04 -1.49570e+04 -1.23152e+05 3.07867e+04 -9.23655e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 4.84631e+01 1.96791e-04 DD step 43989999 load imb.: force 3.2% Step Time Lambda 43990000 879800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18347e+03 1.18512e+04 1.63529e+01 4.71831e+01 -8.93032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41474e+04 -1.49779e+04 -1.23330e+05 3.06985e+04 -9.26319e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -7.20193e+01 1.99338e-04 DD step 43994999 load imb.: force 2.5% Step Time Lambda 43995000 879900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22458e+03 1.20166e+04 2.85614e+01 7.00779e+01 -8.93668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39865e+04 -1.51004e+04 -1.23114e+05 3.09703e+04 -9.21435e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 -3.96420e+00 2.03727e-04 DD step 43999999 load imb.: force 4.7% Step Time Lambda 44000000 880000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91833e+03 1.21252e+04 2.24333e+01 3.21341e+01 -8.91920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41519e+04 -1.50650e+04 -1.23311e+05 3.05248e+04 -9.27860e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -4.19935e+01 1.95400e-04 DD step 44004999 load imb.: force 3.8% Step Time Lambda 44005000 880100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92989e+03 1.21114e+04 2.90384e+01 7.43806e+01 -8.89055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35777e+04 -1.50011e+04 -1.22340e+05 3.07188e+04 -9.16208e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -3.85843e+01 1.99166e-04 DD step 44009999 load imb.: force 3.2% Step Time Lambda 44010000 880200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01017e+03 1.19771e+04 1.05558e+01 6.15814e+01 -8.92458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39299e+04 -1.49686e+04 -1.23085e+05 3.09732e+04 -9.21118e+04 Temperature Pressure (bar) Constr. rmsd 3.03355e+02 1.43927e+01 2.10195e-04 DD step 44014999 load imb.: force 4.0% Step Time Lambda 44015000 880300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23668e+03 1.19464e+04 2.10495e+01 5.19438e+01 -8.97225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44243e+04 -1.51755e+04 -1.24066e+05 3.06409e+04 -9.34253e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 2.72754e+01 1.96891e-04 DD step 44019999 load imb.: force 3.4% Step Time Lambda 44020000 880400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99673e+03 1.19644e+04 2.83627e+01 7.01898e+01 -8.98849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41627e+04 -1.51888e+04 -1.24177e+05 3.00780e+04 -9.40987e+04 Temperature Pressure (bar) Constr. rmsd 2.94587e+02 -2.72343e+01 1.87084e-04 DD step 44024999 load imb.: force 2.8% Step Time Lambda 44025000 880500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13713e+03 1.19436e+04 2.83980e+01 5.80051e+01 -8.90219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43561e+04 -1.52348e+04 -1.23446e+05 3.07973e+04 -9.26484e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 1.14482e+02 1.94767e-04 DD step 44029999 load imb.: force 3.6% Step Time Lambda 44030000 880600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14683e+03 1.21986e+04 2.12193e+01 4.58795e+01 -8.93879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44207e+04 -1.50613e+04 -1.23457e+05 3.08506e+04 -9.26067e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 -6.21690e+01 2.14295e-04 DD step 44034999 load imb.: force 1.4% Step Time Lambda 44035000 880700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05653e+03 1.18681e+04 2.33231e+01 4.80961e+01 -8.93561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35715e+04 -1.50409e+04 -1.22972e+05 3.03228e+04 -9.26497e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 4.22781e+01 1.87376e-04 DD step 44039999 load imb.: force 2.7% Step Time Lambda 44040000 880800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99218e+03 1.17601e+04 1.19565e+01 5.54888e+01 -8.86576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36610e+04 -1.49224e+04 -1.22421e+05 3.08022e+04 -9.16190e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 2.16573e+01 1.92047e-04 DD step 44044999 load imb.: force 1.5% Step Time Lambda 44045000 880900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11268e+03 1.17539e+04 6.35536e+00 4.23085e+01 -8.92445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33729e+04 -1.49038e+04 -1.22606e+05 3.08133e+04 -9.17927e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 1.80125e-01 1.92468e-04 DD step 44049999 load imb.: force 2.7% Step Time Lambda 44050000 881000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23797e+03 1.21002e+04 9.67164e+00 4.34685e+01 -8.89695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40571e+04 -1.51823e+04 -1.22818e+05 3.13839e+04 -9.14336e+04 Temperature Pressure (bar) Constr. rmsd 3.07378e+02 7.12865e+01 2.06894e-04 DD step 44054999 load imb.: force 2.2% Step Time Lambda 44055000 881100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90012e+03 1.17963e+04 1.20113e+01 6.18828e+01 -8.92064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39067e+04 -1.50007e+04 -1.23343e+05 3.04829e+04 -9.28605e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 -6.88399e+00 2.07179e-04 DD step 44059999 load imb.: force 3.1% Step Time Lambda 44060000 881200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92681e+03 1.17311e+04 1.15218e+01 5.36063e+01 -8.92918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39472e+04 -1.49244e+04 -1.23440e+05 3.05903e+04 -9.28501e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 9.01720e+01 1.95468e-04 DD step 44064999 load imb.: force 1.3% Step Time Lambda 44065000 881300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06950e+03 1.18974e+04 1.23755e+01 5.67805e+01 -8.93791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37743e+04 -1.50650e+04 -1.23182e+05 3.04610e+04 -9.27214e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 7.60284e+00 2.05888e-04 DD step 44069999 load imb.: force 2.8% Step Time Lambda 44070000 881400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80730e+03 1.18274e+04 9.56640e+00 5.50382e+01 -8.92029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40939e+04 -1.49250e+04 -1.23523e+05 3.09366e+04 -9.25860e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 -8.03043e+00 1.95391e-04 DD step 44074999 load imb.: force 1.6% Step Time Lambda 44075000 881500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15043e+03 1.19472e+04 3.47372e+01 6.39602e+01 -8.96761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42949e+04 -1.51674e+04 -1.23942e+05 3.05672e+04 -9.33748e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 6.52947e+01 1.98393e-04 DD step 44079999 load imb.: force 1.2% Step Time Lambda 44080000 881600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01936e+03 1.20899e+04 1.91100e+01 6.52745e+01 -8.88889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46028e+04 -1.50534e+04 -1.23351e+05 3.06886e+04 -9.26628e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 8.62798e+00 1.96030e-04 DD step 44084999 load imb.: force 1.3% Step Time Lambda 44085000 881700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08233e+03 1.17630e+04 1.87076e+01 6.92149e+01 -8.90143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37668e+04 -1.49991e+04 -1.22847e+05 3.04653e+04 -9.23816e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 -2.84006e+01 1.85060e-04 DD step 44089999 load imb.: force 3.7% Step Time Lambda 44090000 881800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99931e+03 1.18776e+04 1.16809e+01 7.52286e+01 -8.93152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39174e+04 -1.49865e+04 -1.23255e+05 3.07625e+04 -9.24928e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 2.19536e+01 1.96087e-04 DD step 44094999 load imb.: force 2.1% Step Time Lambda 44095000 881900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10245e+03 1.22242e+04 1.78988e+01 6.53159e+01 -8.89250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.51361e+04 -1.22857e+05 3.05044e+04 -9.23525e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 -7.69059e+01 1.88723e-04 DD step 44099999 load imb.: force 4.7% Step Time Lambda 44100000 882000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05592e+03 1.21556e+04 1.84607e+01 5.92250e+01 -8.94250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42209e+04 -1.51797e+04 -1.23536e+05 3.10372e+04 -9.24992e+04 Temperature Pressure (bar) Constr. rmsd 3.03982e+02 3.40433e+01 2.02729e-04 DD step 44104999 load imb.: force 1.8% Step Time Lambda 44105000 882100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07459e+03 1.17586e+04 2.83480e+01 6.07818e+01 -8.94685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38299e+04 -1.49944e+04 -1.23370e+05 3.06065e+04 -9.27640e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 -1.21012e+02 2.02077e-04 DD step 44109999 load imb.: force 2.2% Step Time Lambda 44110000 882200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95447e+03 1.21012e+04 1.88311e+01 7.69913e+01 -8.89407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.52319e+04 -1.23437e+05 3.02347e+04 -9.32020e+04 Temperature Pressure (bar) Constr. rmsd 2.96122e+02 5.94200e+01 1.95580e-04 DD step 44114999 load imb.: force 2.3% Step Time Lambda 44115000 882300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04560e+03 1.17434e+04 1.30430e+01 4.89625e+01 -8.92667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35415e+04 -1.50223e+04 -1.22979e+05 3.09940e+04 -9.19854e+04 Temperature Pressure (bar) Constr. rmsd 3.03558e+02 -5.25935e+00 2.00222e-04 Writing checkpoint, step 44117155 at Mon Mar 9 00:19:23 2015 DD step 44119999 load imb.: force 3.2% Step Time Lambda 44120000 882400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00285e+03 1.16754e+04 9.40770e+00 6.09785e+01 -8.97086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34373e+04 -1.49961e+04 -1.23393e+05 3.12324e+04 -9.21609e+04 Temperature Pressure (bar) Constr. rmsd 3.05894e+02 -1.51711e+01 2.09653e-04 DD step 44124999 load imb.: force 2.8% Step Time Lambda 44125000 882500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12543e+03 1.19766e+04 2.06135e+01 8.23539e+01 -8.93477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41732e+04 -1.50582e+04 -1.23374e+05 3.09969e+04 -9.23771e+04 Temperature Pressure (bar) Constr. rmsd 3.03587e+02 1.48690e+01 1.91281e-04 DD step 44129999 load imb.: force 3.1% Step Time Lambda 44130000 882600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90600e+03 1.19904e+04 2.27733e+01 5.53841e+01 -8.93659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42842e+04 -1.49699e+04 -1.23645e+05 3.00513e+04 -9.35941e+04 Temperature Pressure (bar) Constr. rmsd 2.94326e+02 3.25694e+01 1.86488e-04 DD step 44134999 load imb.: force 2.7% Step Time Lambda 44135000 882700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11804e+03 1.20442e+04 1.55613e+01 7.14176e+01 -8.89059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38544e+04 -1.52726e+04 -1.22784e+05 3.07755e+04 -9.20082e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 -3.08589e+01 2.03326e-04 DD step 44139999 load imb.: force 3.1% Step Time Lambda 44140000 882800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03621e+03 1.19183e+04 1.65162e+01 3.90249e+01 -8.90616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41223e+04 -1.49529e+04 -1.23127e+05 3.08514e+04 -9.22755e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 2.92543e+01 2.02345e-04 DD step 44144999 load imb.: force 3.5% Step Time Lambda 44145000 882900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07912e+03 1.21165e+04 2.14524e+01 5.41355e+01 -8.90800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42720e+04 -1.51501e+04 -1.23231e+05 3.08805e+04 -9.23504e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 3.77370e+01 1.96019e-04 DD step 44149999 load imb.: force 1.7% Step Time Lambda 44150000 883000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14323e+03 1.21290e+04 2.11186e+01 7.83947e+01 -8.89536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44345e+04 -1.51737e+04 -1.23190e+05 3.00205e+04 -9.31695e+04 Temperature Pressure (bar) Constr. rmsd 2.94024e+02 -4.79166e+01 1.82364e-04 DD step 44154999 load imb.: force 3.2% Step Time Lambda 44155000 883100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13073e+03 1.20792e+04 2.04258e+01 6.03010e+01 -8.97400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41237e+04 -1.50362e+04 -1.23609e+05 3.08708e+04 -9.27384e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 -7.41001e+00 2.15577e-04 DD step 44159999 load imb.: force 2.8% Step Time Lambda 44160000 883200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29439e+03 1.18580e+04 2.91150e+01 7.12196e+01 -8.96755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43021e+04 -1.51793e+04 -1.23904e+05 3.05304e+04 -9.33738e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 -3.77086e+01 1.96107e-04 DD step 44164999 load imb.: force 1.6% Step Time Lambda 44165000 883300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02201e+03 1.18978e+04 3.20233e+01 7.46100e+01 -8.95024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36593e+04 -1.49508e+04 -1.23086e+05 3.10772e+04 -9.20088e+04 Temperature Pressure (bar) Constr. rmsd 3.04374e+02 1.39971e+02 2.02236e-04 DD step 44169999 load imb.: force 1.7% Step Time Lambda 44170000 883400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08847e+03 1.18816e+04 1.26271e+01 6.85718e+01 -8.91272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43253e+04 -1.49744e+04 -1.23376e+05 3.07558e+04 -9.26199e+04 Temperature Pressure (bar) Constr. rmsd 3.01225e+02 1.23926e+02 1.95100e-04 DD step 44174999 load imb.: force 3.9% Step Time Lambda 44175000 883500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27701e+03 1.18639e+04 2.99691e+01 5.19409e+01 -8.92657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41105e+04 -1.51637e+04 -1.23317e+05 3.05249e+04 -9.27922e+04 Temperature Pressure (bar) Constr. rmsd 2.98964e+02 -3.67468e+01 1.98850e-04 DD step 44179999 load imb.: force 2.8% Step Time Lambda 44180000 883600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14567e+03 1.18476e+04 2.00616e+01 5.24180e+01 -8.92447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41580e+04 -1.50913e+04 -1.23428e+05 3.08189e+04 -9.26093e+04 Temperature Pressure (bar) Constr. rmsd 3.01844e+02 9.47987e+01 1.98830e-04 DD step 44184999 load imb.: force 2.9% Step Time Lambda 44185000 883700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95913e+03 1.20802e+04 1.68714e+01 5.78812e+01 -8.97572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39578e+04 -1.50462e+04 -1.23647e+05 3.08875e+04 -9.27596e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 -1.16331e+01 2.14471e-04 DD step 44189999 load imb.: force 3.0% Step Time Lambda 44190000 883800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03875e+03 1.20328e+04 2.11020e+01 7.04802e+01 -8.94063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42065e+04 -1.51768e+04 -1.23626e+05 3.10477e+04 -9.25787e+04 Temperature Pressure (bar) Constr. rmsd 3.04085e+02 2.30056e+01 2.03319e-04 DD step 44194999 load imb.: force 4.0% Step Time Lambda 44195000 883900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15640e+03 1.18820e+04 2.49989e+01 7.05182e+01 -8.92830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37292e+04 -1.49787e+04 -1.22857e+05 3.11064e+04 -9.17506e+04 Temperature Pressure (bar) Constr. rmsd 3.04659e+02 -1.42763e+01 2.06889e-04 DD step 44199999 load imb.: force 2.6% Step Time Lambda 44200000 884000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12206e+03 1.19974e+04 8.68679e+00 5.91321e+01 -8.93298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38730e+04 -1.51756e+04 -1.23191e+05 3.05601e+04 -9.26310e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 -1.23035e+01 2.00937e-04 DD step 44204999 load imb.: force 3.6% Step Time Lambda 44205000 884100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04650e+03 1.19937e+04 1.36182e+01 6.84183e+01 -8.95290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43171e+04 -1.50482e+04 -1.23772e+05 3.08180e+04 -9.29542e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 8.13222e+00 1.91982e-04 DD step 44209999 load imb.: force 3.0% Step Time Lambda 44210000 884200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01993e+03 1.17002e+04 2.09941e+01 5.51711e+01 -8.89311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38942e+04 -1.49079e+04 -1.22937e+05 3.04972e+04 -9.24397e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 -1.88999e+01 1.82894e-04 DD step 44214999 load imb.: force 3.3% Step Time Lambda 44215000 884300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00211e+03 1.19269e+04 1.51224e+01 5.96686e+01 -8.90645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42156e+04 -1.51075e+04 -1.23384e+05 3.02896e+04 -9.30942e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 2.71287e+01 2.01484e-04 DD step 44219999 load imb.: force 2.8% Step Time Lambda 44220000 884400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88969e+03 1.20542e+04 4.05618e+01 6.12359e+01 -8.81129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46964e+04 -1.50249e+04 -1.22789e+05 3.05422e+04 -9.22464e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 -7.49634e+01 1.96511e-04 DD step 44224999 load imb.: force 1.8% Step Time Lambda 44225000 884500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08200e+03 1.18293e+04 2.53850e+01 4.49363e+01 -8.89579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38651e+04 -1.50291e+04 -1.22871e+05 3.09175e+04 -9.19530e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 -6.69814e+01 1.96879e-04 DD step 44229999 load imb.: force 2.2% Step Time Lambda 44230000 884600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09129e+03 1.21923e+04 1.89076e+01 6.25307e+01 -8.99578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45112e+04 -1.51459e+04 -1.24250e+05 3.07221e+04 -9.35278e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 -9.40254e+00 1.91004e-04 DD step 44234999 load imb.: force 2.4% Step Time Lambda 44235000 884700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17960e+03 1.18518e+04 2.04745e+01 6.45229e+01 -8.96074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37597e+04 -1.50255e+04 -1.23276e+05 2.99172e+04 -9.33590e+04 Temperature Pressure (bar) Constr. rmsd 2.93013e+02 -5.72366e+01 1.87223e-04 DD step 44239999 load imb.: force 4.2% Step Time Lambda 44240000 884800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88472e+03 1.18691e+04 2.25773e+01 6.28249e+01 -8.90390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40727e+04 -1.48164e+04 -1.23089e+05 3.03263e+04 -9.27627e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 1.05403e+02 1.89815e-04 DD step 44244999 load imb.: force 3.8% Step Time Lambda 44245000 884900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08738e+03 1.18011e+04 1.31628e+01 6.13329e+01 -8.88824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39352e+04 -1.49328e+04 -1.22787e+05 3.09688e+04 -9.18186e+04 Temperature Pressure (bar) Constr. rmsd 3.03312e+02 -3.45454e+01 2.00087e-04 DD step 44249999 load imb.: force 1.0% Step Time Lambda 44250000 885000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06536e+03 1.17945e+04 2.66261e+01 4.31253e+01 -8.89538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37816e+04 -1.49160e+04 -1.22722e+05 3.06669e+04 -9.20550e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 7.68500e+01 2.09400e-04 DD step 44254999 load imb.: force 5.2% Step Time Lambda 44255000 885100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12318e+03 1.20842e+04 1.71771e+01 6.85186e+01 -8.95762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42373e+04 -1.51669e+04 -1.23687e+05 3.03370e+04 -9.33503e+04 Temperature Pressure (bar) Constr. rmsd 2.97124e+02 6.09615e+00 2.00228e-04 DD step 44259999 load imb.: force 2.6% Step Time Lambda 44260000 885200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93702e+03 1.19829e+04 1.59111e+01 5.82670e+01 -8.95021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40368e+04 -1.50587e+04 -1.23603e+05 3.05424e+04 -9.30611e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 2.33855e+01 1.92195e-04 DD step 44264999 load imb.: force 3.0% Step Time Lambda 44265000 885300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03328e+03 1.19338e+04 1.58397e+01 6.74375e+01 -8.89023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41658e+04 -1.50027e+04 -1.23020e+05 3.05080e+04 -9.25124e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 -1.01013e+02 1.98169e-04 DD step 44269999 load imb.: force 2.2% Step Time Lambda 44270000 885400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02441e+03 1.18988e+04 1.91449e+01 6.93283e+01 -8.93173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38806e+04 -1.50632e+04 -1.23250e+05 3.01496e+04 -9.30999e+04 Temperature Pressure (bar) Constr. rmsd 2.95289e+02 -2.22372e+01 2.05092e-04 DD step 44274999 load imb.: force 1.7% Step Time Lambda 44275000 885500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89424e+03 1.16603e+04 1.11906e+01 4.88933e+01 -8.90862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40412e+04 -1.48429e+04 -1.23356e+05 3.04848e+04 -9.28709e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 2.87633e+01 1.96835e-04 DD step 44279999 load imb.: force 2.4% Step Time Lambda 44280000 885600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17747e+03 1.17535e+04 1.28748e+01 6.40369e+01 -8.98695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34961e+04 -1.50097e+04 -1.23367e+05 3.04772e+04 -9.28902e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 -2.91817e+01 1.96223e-04 DD step 44284999 load imb.: force 3.3% Step Time Lambda 44285000 885700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01997e+03 1.22484e+04 1.06020e+01 5.98737e+01 -8.87901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42737e+04 -1.51107e+04 -1.22836e+05 3.08971e+04 -9.19386e+04 Temperature Pressure (bar) Constr. rmsd 3.02609e+02 1.54368e+01 1.97324e-04 DD step 44289999 load imb.: force 2.5% Step Time Lambda 44290000 885800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91603e+03 1.19039e+04 1.67086e+01 5.58479e+01 -8.95142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37475e+04 -1.49835e+04 -1.23353e+05 3.09576e+04 -9.23952e+04 Temperature Pressure (bar) Constr. rmsd 3.03202e+02 -3.41803e+01 2.08278e-04 DD step 44294999 load imb.: force 1.3% Step Time Lambda 44295000 885900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98683e+03 1.18980e+04 2.03090e+01 5.15819e+01 -8.96226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40634e+04 -1.50238e+04 -1.23753e+05 3.00093e+04 -9.37437e+04 Temperature Pressure (bar) Constr. rmsd 2.93915e+02 -5.33034e+01 1.91403e-04 DD step 44299999 load imb.: force 2.4% Step Time Lambda 44300000 886000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00087e+03 1.17255e+04 1.75780e+01 6.55782e+01 -8.92292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37510e+04 -1.48902e+04 -1.23061e+05 3.07752e+04 -9.22857e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 3.27984e+01 1.83378e-04 DD step 44304999 load imb.: force 3.8% Step Time Lambda 44305000 886100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08904e+03 1.19024e+04 2.00796e+01 7.03985e+01 -8.88776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38663e+04 -1.49541e+04 -1.22616e+05 3.03924e+04 -9.22236e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 -8.14681e+00 1.91105e-04 DD step 44309999 load imb.: force 3.4% Step Time Lambda 44310000 886200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00527e+03 1.19927e+04 2.56740e+01 5.33280e+01 -8.89270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43680e+04 -1.51317e+04 -1.23350e+05 3.02267e+04 -9.31230e+04 Temperature Pressure (bar) Constr. rmsd 2.96043e+02 1.65149e+01 1.96940e-04 DD step 44314999 load imb.: force 3.0% Step Time Lambda 44315000 886300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16995e+03 1.19688e+04 1.30869e+01 4.62272e+01 -8.88961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39089e+04 -1.50850e+04 -1.22692e+05 3.06847e+04 -9.20072e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 -5.32819e+00 1.98685e-04 Writing checkpoint, step 44316630 at Mon Mar 9 00:34:23 2015 DD step 44319999 load imb.: force 2.4% Step Time Lambda 44320000 886400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07126e+03 1.19576e+04 1.84419e+01 4.28159e+01 -8.99373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40466e+04 -1.50754e+04 -1.23969e+05 3.06340e+04 -9.33352e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 7.18065e+01 2.00619e-04 DD step 44324999 load imb.: force 3.8% Step Time Lambda 44325000 886500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16964e+03 1.20581e+04 1.46814e+01 3.33361e+01 -8.91407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47365e+04 -1.52055e+04 -1.23807e+05 3.08044e+04 -9.30025e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -1.52296e+01 1.92161e-04 DD step 44329999 load imb.: force 3.5% Step Time Lambda 44330000 886600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07435e+03 1.21073e+04 1.15099e+01 5.88912e+01 -8.97816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41357e+04 -1.50994e+04 -1.23765e+05 3.00494e+04 -9.37152e+04 Temperature Pressure (bar) Constr. rmsd 2.94308e+02 1.41535e+02 1.92353e-04 DD step 44334999 load imb.: force 2.8% Step Time Lambda 44335000 886700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92734e+03 1.17588e+04 2.08646e+01 6.44721e+01 -8.89095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39469e+04 -1.48590e+04 -1.22944e+05 3.06804e+04 -9.22635e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 1.72651e+01 1.88187e-04 DD step 44339999 load imb.: force 2.8% Step Time Lambda 44340000 886800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13329e+03 1.18176e+04 1.34505e+01 6.87419e+01 -8.86835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35733e+04 -1.50606e+04 -1.22284e+05 3.03158e+04 -9.19684e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 1.20484e+02 1.97438e-04 DD step 44344999 load imb.: force 5.3% Step Time Lambda 44345000 886900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06753e+03 1.18642e+04 2.41626e+01 5.26101e+01 -8.90268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42048e+04 -1.49664e+04 -1.23190e+05 3.04824e+04 -9.27072e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 1.71481e+01 2.11355e-04 DD step 44349999 load imb.: force 2.2% Step Time Lambda 44350000 887000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05483e+03 1.18517e+04 9.86736e+00 4.93733e+01 -8.94988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.49729e+04 -1.23698e+05 3.06518e+04 -9.30466e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 -6.23606e+01 1.97151e-04 DD step 44354999 load imb.: force 1.6% Step Time Lambda 44355000 887100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03882e+03 1.18456e+04 1.62387e+01 5.80265e+01 -8.95379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36488e+04 -1.49603e+04 -1.23188e+05 3.04387e+04 -9.27497e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 -2.83743e+01 1.95872e-04 DD step 44359999 load imb.: force 2.2% Step Time Lambda 44360000 887200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09630e+03 1.19166e+04 1.09678e+01 7.17314e+01 -8.88208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43725e+04 -1.50454e+04 -1.23143e+05 3.06285e+04 -9.25147e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 9.40574e+01 1.90436e-04 DD step 44364999 load imb.: force 3.1% Step Time Lambda 44365000 887300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18804e+03 1.21740e+04 1.63879e+01 5.86617e+01 -8.88262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42887e+04 -1.52175e+04 -1.22895e+05 3.03693e+04 -9.25259e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 -1.17535e+02 1.98236e-04 DD step 44369999 load imb.: force 2.8% Step Time Lambda 44370000 887400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20242e+03 1.17742e+04 2.84349e+01 4.05192e+01 -8.96812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35056e+04 -1.48547e+04 -1.22996e+05 3.08359e+04 -9.21600e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 6.88491e+00 1.95933e-04 DD step 44374999 load imb.: force 1.6% Step Time Lambda 44375000 887500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98836e+03 1.20964e+04 1.63366e+01 5.48780e+01 -8.88681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41333e+04 -1.51005e+04 -1.22946e+05 3.07566e+04 -9.21894e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 -2.90674e+01 1.91023e-04 DD step 44379999 load imb.: force 1.5% Step Time Lambda 44380000 887600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96667e+03 1.21897e+04 3.36239e+01 6.52140e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49001e+04 -1.52135e+04 -1.23983e+05 3.04751e+04 -9.35078e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 4.58781e+01 1.97048e-04 DD step 44384999 load imb.: force 1.4% Step Time Lambda 44385000 887700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18069e+03 1.19765e+04 2.44414e+01 8.38797e+01 -8.89560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38068e+04 -1.50981e+04 -1.22595e+05 3.01546e+04 -9.24408e+04 Temperature Pressure (bar) Constr. rmsd 2.95338e+02 6.15981e+01 1.85312e-04 DD step 44389999 load imb.: force 2.9% Step Time Lambda 44390000 887800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01997e+03 1.20075e+04 2.44314e+01 6.50987e+01 -8.87258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43137e+04 -1.51235e+04 -1.23046e+05 3.05186e+04 -9.25275e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 8.24882e+01 1.94738e-04 DD step 44394999 load imb.: force 3.2% Step Time Lambda 44395000 887900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04366e+03 1.19711e+04 2.50031e+01 7.54161e+01 -8.91646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42263e+04 -1.50903e+04 -1.23366e+05 3.05278e+04 -9.28383e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 3.41407e+01 1.83055e-04 DD step 44399999 load imb.: force 1.5% Step Time Lambda 44400000 888000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30345e+03 1.19214e+04 1.86153e+01 4.84255e+01 -8.89871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36842e+04 -1.50434e+04 -1.22423e+05 3.08935e+04 -9.15295e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 -1.39940e+02 1.94337e-04 DD step 44404999 load imb.: force 2.8% Step Time Lambda 44405000 888100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09426e+03 1.18698e+04 9.60856e+00 8.40314e+01 -8.96351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39746e+04 -1.49550e+04 -1.23507e+05 3.11607e+04 -9.23462e+04 Temperature Pressure (bar) Constr. rmsd 3.05191e+02 2.35451e+01 1.95043e-04 DD step 44409999 load imb.: force 1.9% Step Time Lambda 44410000 888200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12299e+03 1.19564e+04 2.33803e+01 6.09228e+01 -8.92047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41202e+04 -1.49741e+04 -1.23135e+05 3.03273e+04 -9.28078e+04 Temperature Pressure (bar) Constr. rmsd 2.97029e+02 5.77085e+01 1.88814e-04 DD step 44414999 load imb.: force 3.1% Step Time Lambda 44415000 888300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17678e+03 1.20257e+04 3.31044e+01 5.34198e+01 -8.97337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41098e+04 -1.51795e+04 -1.23734e+05 3.02334e+04 -9.35007e+04 Temperature Pressure (bar) Constr. rmsd 2.96109e+02 -1.46314e+01 1.78497e-04 DD step 44419999 load imb.: force 4.5% Step Time Lambda 44420000 888400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92030e+03 1.19456e+04 3.76371e+01 4.19978e+01 -8.86820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44050e+04 -1.49886e+04 -1.23130e+05 3.06342e+04 -9.24958e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 -1.11913e+01 1.93092e-04 DD step 44424999 load imb.: force 5.2% Step Time Lambda 44425000 888500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94367e+03 1.19506e+04 1.84480e+01 5.39685e+01 -8.86324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46575e+04 -1.50416e+04 -1.23365e+05 3.10208e+04 -9.23440e+04 Temperature Pressure (bar) Constr. rmsd 3.03821e+02 9.69297e+01 1.96945e-04 DD step 44429999 load imb.: force 3.8% Step Time Lambda 44430000 888600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09261e+03 1.17806e+04 1.11264e+01 4.37764e+01 -8.95436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36232e+04 -1.49868e+04 -1.23225e+05 3.05208e+04 -9.27046e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 2.74595e+01 1.93984e-04 DD step 44434999 load imb.: force 1.8% Step Time Lambda 44435000 888700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76011e+03 1.20332e+04 3.50650e+01 8.04871e+01 -8.91133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39512e+04 -1.50212e+04 -1.23177e+05 3.03968e+04 -9.27801e+04 Temperature Pressure (bar) Constr. rmsd 2.97709e+02 -4.12465e+01 1.94468e-04 DD step 44439999 load imb.: force 2.2% Step Time Lambda 44440000 888800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07824e+03 1.18589e+04 2.74218e+01 6.53627e+01 -8.93413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44400e+04 -1.50064e+04 -1.23758e+05 3.09445e+04 -9.28132e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 1.10370e+02 1.98606e-04 DD step 44444999 load imb.: force 2.8% Step Time Lambda 44445000 888900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13087e+03 1.19131e+04 1.52803e+01 4.66649e+01 -8.93700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.50405e+04 -1.23396e+05 3.08869e+04 -9.25093e+04 Temperature Pressure (bar) Constr. rmsd 3.02510e+02 -1.25229e+01 1.94174e-04 DD step 44449999 load imb.: force 2.0% Step Time Lambda 44450000 889000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89416e+03 1.15928e+04 2.37073e+01 3.85126e+01 -8.91780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37420e+04 -1.48544e+04 -1.23225e+05 3.06576e+04 -9.25677e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 2.71204e+00 1.88686e-04 DD step 44454999 load imb.: force 1.7% Step Time Lambda 44455000 889100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98220e+03 1.19892e+04 1.55842e+01 4.83650e+01 -8.92001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40691e+04 -1.50416e+04 -1.23276e+05 3.10436e+04 -9.22319e+04 Temperature Pressure (bar) Constr. rmsd 3.04044e+02 -4.65632e+00 1.94859e-04 DD step 44459999 load imb.: force 3.6% Step Time Lambda 44460000 889200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28933e+03 1.17964e+04 2.04949e+01 4.57737e+01 -8.94348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35814e+04 -1.52058e+04 -1.23070e+05 3.10637e+04 -9.20063e+04 Temperature Pressure (bar) Constr. rmsd 3.04241e+02 2.23468e+01 1.96450e-04 DD step 44464999 load imb.: force 1.3% Step Time Lambda 44465000 889300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09644e+03 1.19617e+04 1.36139e+01 5.52273e+01 -8.90129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42377e+04 -1.51561e+04 -1.23280e+05 3.03058e+04 -9.29740e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 2.37906e+01 1.92941e-04 DD step 44469999 load imb.: force 2.0% Step Time Lambda 44470000 889400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07741e+03 1.18289e+04 2.22851e+01 6.86036e+01 -8.88113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37515e+04 -1.50414e+04 -1.22607e+05 3.05168e+04 -9.20902e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 -6.44369e+00 1.99684e-04 DD step 44474999 load imb.: force 1.6% Step Time Lambda 44475000 889500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06232e+03 1.18457e+04 1.40474e+01 7.37211e+01 -8.92405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38887e+04 -1.49244e+04 -1.23058e+05 3.13833e+04 -9.16746e+04 Temperature Pressure (bar) Constr. rmsd 3.07371e+02 6.34528e+00 1.91414e-04 DD step 44479999 load imb.: force 0.9% Step Time Lambda 44480000 889600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85877e+03 1.18982e+04 2.17036e+01 6.64326e+01 -8.90532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33983e+04 -1.48281e+04 -1.22435e+05 3.03510e+04 -9.20836e+04 Temperature Pressure (bar) Constr. rmsd 2.97261e+02 -6.52874e+01 1.98591e-04 DD step 44484999 load imb.: force 2.3% Step Time Lambda 44485000 889700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11297e+03 1.19314e+04 6.32166e+00 5.44454e+01 -8.91053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38331e+04 -1.50103e+04 -1.22844e+05 3.05030e+04 -9.23406e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 -3.20955e+01 1.94226e-04 DD step 44489999 load imb.: force 2.5% Step Time Lambda 44490000 889800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06892e+03 1.21564e+04 2.51127e+01 4.84980e+01 -8.90135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43481e+04 -1.49927e+04 -1.23055e+05 3.08103e+04 -9.22450e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -7.50062e+00 2.15281e-04 DD step 44494999 load imb.: force 2.7% Step Time Lambda 44495000 889900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26024e+03 1.18540e+04 1.25061e+01 6.16917e+01 -8.90248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42009e+04 -1.51736e+04 -1.23211e+05 3.09312e+04 -9.22796e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 6.29147e+01 2.11974e-04 DD step 44499999 load imb.: force 1.5% Step Time Lambda 44500000 890000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29547e+03 1.16613e+04 1.65865e+01 4.87439e+01 -8.97188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35044e+04 -1.48253e+04 -1.23026e+05 3.01984e+04 -9.28280e+04 Temperature Pressure (bar) Constr. rmsd 2.95766e+02 7.29612e+01 1.88827e-04 DD step 44504999 load imb.: force 2.2% Step Time Lambda 44505000 890100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.20764e+04 1.77236e+01 5.15927e+01 -8.91428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46502e+04 -1.52475e+04 -1.23863e+05 3.07742e+04 -9.30891e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 -6.24976e+01 2.00112e-04 DD step 44509999 load imb.: force 2.9% Step Time Lambda 44510000 890200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94209e+03 1.16545e+04 1.82683e+01 7.17222e+01 -8.94305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33796e+04 -1.48347e+04 -1.22958e+05 3.04358e+04 -9.25224e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -2.17257e+01 1.87936e-04 DD step 44514999 load imb.: force 2.2% Step Time Lambda 44515000 890300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95463e+03 1.18969e+04 1.22509e+01 7.72890e+01 -8.91272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41906e+04 -1.50203e+04 -1.23397e+05 3.07783e+04 -9.26188e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 2.41987e+01 1.97228e-04 Writing checkpoint, step 44516110 at Mon Mar 9 00:49:23 2015 DD step 44519999 load imb.: force 2.7% Step Time Lambda 44520000 890400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24840e+03 1.19087e+04 1.70650e+01 4.65899e+01 -8.89856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42238e+04 -1.51057e+04 -1.23094e+05 3.06625e+04 -9.24318e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 4.71312e+01 2.07227e-04 DD step 44524999 load imb.: force 2.7% Step Time Lambda 44525000 890500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96291e+03 1.18361e+04 1.24046e+01 5.65457e+01 -8.92340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42248e+04 -1.50486e+04 -1.23639e+05 3.06447e+04 -9.29947e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -8.42411e+01 1.91555e-04 DD step 44529999 load imb.: force 1.6% Step Time Lambda 44530000 890600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12082e+03 1.20568e+04 1.23624e+01 7.71284e+01 -8.92553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35748e+04 -1.49948e+04 -1.22558e+05 3.09086e+04 -9.16492e+04 Temperature Pressure (bar) Constr. rmsd 3.02723e+02 -4.13801e+01 2.02482e-04 DD step 44534999 load imb.: force 4.4% Step Time Lambda 44535000 890700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13376e+03 1.18714e+04 1.85524e+01 5.98006e+01 -8.90318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41915e+04 -1.50553e+04 -1.23195e+05 3.03373e+04 -9.28577e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 8.91681e+01 1.92199e-04 DD step 44539999 load imb.: force 4.0% Step Time Lambda 44540000 890800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03246e+03 1.18851e+04 2.27990e+01 4.54276e+01 -8.89854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40777e+04 -1.49670e+04 -1.23044e+05 3.01970e+04 -9.28473e+04 Temperature Pressure (bar) Constr. rmsd 2.95753e+02 -3.33737e+01 1.93406e-04 DD step 44544999 load imb.: force 3.2% Step Time Lambda 44545000 890900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82124e+03 1.17151e+04 1.88407e+01 4.84551e+01 -8.94226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36443e+04 -1.48598e+04 -1.23323e+05 3.06128e+04 -9.27103e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 -6.85912e+01 1.98499e-04 DD step 44549999 load imb.: force 1.5% Step Time Lambda 44550000 891000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08917e+03 1.17525e+04 2.00719e+01 5.50266e+01 -8.96587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35028e+04 -1.49385e+04 -1.23183e+05 3.04958e+04 -9.26873e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 1.16820e+02 1.91644e-04 DD step 44554999 load imb.: force 3.0% Step Time Lambda 44555000 891100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23312e+03 1.16949e+04 1.81140e+01 6.89025e+01 -8.92701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42290e+04 -1.49299e+04 -1.23414e+05 3.04863e+04 -9.29277e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 2.35972e+01 1.89746e-04 DD step 44559999 load imb.: force 3.1% Step Time Lambda 44560000 891200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08181e+03 1.17946e+04 1.55053e+01 4.54705e+01 -8.91141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.48941e+04 -1.22956e+05 3.01668e+04 -9.27890e+04 Temperature Pressure (bar) Constr. rmsd 2.95457e+02 -4.70868e+00 1.84155e-04 DD step 44564999 load imb.: force 3.2% Step Time Lambda 44565000 891300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08810e+03 1.19455e+04 1.02601e+01 5.48215e+01 -8.92771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39516e+04 -1.49839e+04 -1.23114e+05 3.05178e+04 -9.25961e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 -2.01745e+01 1.95554e-04 DD step 44569999 load imb.: force 2.4% Step Time Lambda 44570000 891400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19180e+03 1.19510e+04 2.03456e+01 7.89383e+01 -8.97822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44093e+04 -1.51868e+04 -1.24136e+05 3.10928e+04 -9.30435e+04 Temperature Pressure (bar) Constr. rmsd 3.04526e+02 5.44487e+00 2.02567e-04 DD step 44574999 load imb.: force 4.0% Step Time Lambda 44575000 891500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11171e+03 1.18391e+04 1.08654e+01 6.70018e+01 -8.93462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45028e+04 -1.50591e+04 -1.23879e+05 3.06340e+04 -9.32454e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 5.38212e+01 1.96832e-04 DD step 44579999 load imb.: force 3.0% Step Time Lambda 44580000 891600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07265e+03 1.19234e+04 1.48884e+01 6.20260e+01 -8.90271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44623e+04 -1.50359e+04 -1.23452e+05 3.04300e+04 -9.30223e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 -6.77426e+01 2.05224e-04 DD step 44584999 load imb.: force 2.8% Step Time Lambda 44585000 891700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05321e+03 1.20294e+04 2.24804e+01 4.84033e+01 -8.97875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37452e+04 -1.51360e+04 -1.23515e+05 3.08682e+04 -9.26470e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 -2.72225e+01 2.01672e-04 DD step 44589999 load imb.: force 1.6% Step Time Lambda 44590000 891800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91092e+03 1.19469e+04 8.86433e+00 4.08696e+01 -8.94339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40545e+04 -1.50099e+04 -1.23591e+05 3.08263e+04 -9.27645e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 -1.26515e+02 1.94833e-04 DD step 44594999 load imb.: force 2.0% Step Time Lambda 44595000 891900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83286e+03 1.21335e+04 1.68944e+01 8.73601e+01 -8.91063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43435e+04 -1.50124e+04 -1.23392e+05 3.12044e+04 -9.21872e+04 Temperature Pressure (bar) Constr. rmsd 3.05620e+02 -8.81565e+01 1.97566e-04 DD step 44599999 load imb.: force 2.5% Step Time Lambda 44600000 892000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89552e+03 1.20143e+04 1.39434e+01 5.90767e+01 -8.90747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42524e+04 -1.50465e+04 -1.23391e+05 3.09855e+04 -9.24053e+04 Temperature Pressure (bar) Constr. rmsd 3.03475e+02 6.92566e+00 2.06301e-04 DD step 44604999 load imb.: force 2.0% Step Time Lambda 44605000 892100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12121e+03 1.18716e+04 1.68242e+01 4.11757e+01 -8.98199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32635e+04 -1.49050e+04 -1.22938e+05 3.05099e+04 -9.24277e+04 Temperature Pressure (bar) Constr. rmsd 2.98817e+02 -1.74406e+01 2.01206e-04 DD step 44609999 load imb.: force 1.9% Step Time Lambda 44610000 892200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02036e+03 1.19030e+04 1.98621e+01 7.35676e+01 -8.88359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42805e+04 -1.50766e+04 -1.23176e+05 3.04906e+04 -9.26857e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 4.65878e-01 2.07563e-04 DD step 44614999 load imb.: force 1.5% Step Time Lambda 44615000 892300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17320e+03 1.19538e+04 1.63708e+01 5.95178e+01 -8.96895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38843e+04 -1.51006e+04 -1.23472e+05 3.09267e+04 -9.25449e+04 Temperature Pressure (bar) Constr. rmsd 3.02899e+02 6.27753e+01 1.95753e-04 DD step 44619999 load imb.: force 2.0% Step Time Lambda 44620000 892400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11065e+03 1.19551e+04 1.82104e+01 6.39387e+01 -8.96206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41001e+04 -1.51949e+04 -1.23768e+05 3.04663e+04 -9.33013e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 -2.32471e+01 1.95761e-04 DD step 44624999 load imb.: force 2.5% Step Time Lambda 44625000 892500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04478e+03 1.19363e+04 3.31040e+01 4.48304e+01 -8.90789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42966e+04 -1.50391e+04 -1.23356e+05 3.08750e+04 -9.24805e+04 Temperature Pressure (bar) Constr. rmsd 3.02393e+02 7.17834e+01 1.97670e-04 DD step 44629999 load imb.: force 2.1% Step Time Lambda 44630000 892600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21696e+03 1.17557e+04 3.58524e+01 4.18565e+01 -8.92555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44029e+04 -1.49911e+04 -1.23599e+05 3.04567e+04 -9.31424e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 -1.13611e+02 1.94025e-04 DD step 44634999 load imb.: force 3.0% Step Time Lambda 44635000 892700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07930e+03 1.17365e+04 3.42370e+01 6.22159e+01 -8.89948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33894e+04 -1.49192e+04 -1.22391e+05 3.06894e+04 -9.17016e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 -1.08192e+02 2.02100e-04 DD step 44639999 load imb.: force 2.3% Step Time Lambda 44640000 892800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03182e+03 1.20812e+04 1.94119e+01 3.39441e+01 -8.92499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47249e+04 -1.50741e+04 -1.23882e+05 3.03221e+04 -9.35604e+04 Temperature Pressure (bar) Constr. rmsd 2.96977e+02 2.19144e+01 1.78290e-04 DD step 44644999 load imb.: force 4.8% Step Time Lambda 44645000 892900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09312e+03 1.16205e+04 2.41037e+01 7.71968e+01 -8.96909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38271e+04 -1.49359e+04 -1.23639e+05 3.05769e+04 -9.30621e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 9.93551e+01 1.88454e-04 DD step 44649999 load imb.: force 0.6% Step Time Lambda 44650000 893000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20461e+03 1.17485e+04 2.32014e+01 5.45224e+01 -8.95965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38744e+04 -1.49735e+04 -1.23414e+05 3.05363e+04 -9.28772e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 -4.87949e+01 1.94598e-04 DD step 44654999 load imb.: force 0.8% Step Time Lambda 44655000 893100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27417e+03 1.19552e+04 2.00910e+01 6.67227e+01 -8.96614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45030e+04 -1.50988e+04 -1.23947e+05 3.05125e+04 -9.34346e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 5.75716e+01 1.87488e-04 DD step 44659999 load imb.: force 2.7% Step Time Lambda 44660000 893200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02716e+03 1.18261e+04 1.72895e+01 7.93927e+01 -8.95265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42050e+04 -1.49211e+04 -1.23703e+05 3.06560e+04 -9.30466e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 -7.52714e+00 1.88774e-04 DD step 44664999 load imb.: force 2.2% Step Time Lambda 44665000 893300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94716e+03 1.19201e+04 3.00575e+01 6.41474e+01 -8.84630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34602e+04 -1.50501e+04 -1.22012e+05 3.09632e+04 -9.10487e+04 Temperature Pressure (bar) Constr. rmsd 3.03256e+02 -1.32494e+01 1.97141e-04 DD step 44669999 load imb.: force 2.0% Step Time Lambda 44670000 893400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95866e+03 1.19075e+04 7.98778e+00 3.69739e+01 -8.93448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33633e+04 -1.50748e+04 -1.22872e+05 3.05029e+04 -9.23689e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 7.82275e+00 1.99866e-04 DD step 44674999 load imb.: force 1.4% Step Time Lambda 44675000 893500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05277e+03 1.18954e+04 1.83158e+01 6.11955e+01 -8.92695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40222e+04 -1.49368e+04 -1.23201e+05 3.07165e+04 -9.24843e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 1.13474e+02 1.93068e-04 DD step 44679999 load imb.: force 4.1% Step Time Lambda 44680000 893600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91320e+03 1.18078e+04 2.60007e+01 4.48708e+01 -8.89626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35046e+04 -1.49252e+04 -1.22601e+05 3.08035e+04 -9.17971e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -6.37815e+01 1.80141e-04 DD step 44684999 load imb.: force 1.5% Step Time Lambda 44685000 893700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22047e+03 1.18021e+04 9.86580e+00 4.00146e+01 -8.90522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42775e+04 -1.50057e+04 -1.23263e+05 3.02541e+04 -9.30089e+04 Temperature Pressure (bar) Constr. rmsd 2.96312e+02 -8.32437e+00 1.87049e-04 DD step 44689999 load imb.: force 2.0% Step Time Lambda 44690000 893800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04607e+03 1.19379e+04 1.68043e+01 5.68520e+01 -8.91493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36629e+04 -1.49822e+04 -1.22737e+05 3.05998e+04 -9.21369e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 -1.60219e+01 1.91579e-04 DD step 44694999 load imb.: force 2.0% Step Time Lambda 44695000 893900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94713e+03 1.16978e+04 1.74472e+01 6.33712e+01 -8.86677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34934e+04 -1.49336e+04 -1.22369e+05 3.09376e+04 -9.14314e+04 Temperature Pressure (bar) Constr. rmsd 3.03006e+02 -5.05371e+00 1.94671e-04 DD step 44699999 load imb.: force 1.5% Step Time Lambda 44700000 894000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23350e+03 1.17933e+04 1.55762e+01 6.72602e+01 -8.96179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39572e+04 -1.50156e+04 -1.23481e+05 3.07103e+04 -9.27708e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 8.10499e+00 1.88134e-04 DD step 44704999 load imb.: force 2.1% Step Time Lambda 44705000 894100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15931e+03 1.19213e+04 2.34750e+01 5.63954e+01 -8.94106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37917e+04 -1.50236e+04 -1.23065e+05 3.08000e+04 -9.22654e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 8.55553e+01 2.02364e-04 DD step 44709999 load imb.: force 1.6% Step Time Lambda 44710000 894200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09674e+03 1.18706e+04 1.96544e+01 6.85752e+01 -8.90120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34580e+04 -1.50468e+04 -1.22461e+05 3.06023e+04 -9.18589e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -2.18482e+01 2.07184e-04 DD step 44714999 load imb.: force 3.7% Step Time Lambda 44715000 894300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15756e+03 1.20790e+04 1.79552e+01 6.80559e+01 -8.97559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39720e+04 -1.51802e+04 -1.23585e+05 3.06381e+04 -9.29474e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 -4.32894e+01 2.08949e-04 Writing checkpoint, step 44715655 at Mon Mar 9 01:04:23 2015 DD step 44719999 load imb.: force 3.1% Step Time Lambda 44720000 894400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03168e+03 1.18470e+04 1.10145e+01 7.70370e+01 -8.93677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36486e+04 -1.50878e+04 -1.23137e+05 3.05349e+04 -9.26025e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 9.83207e+01 1.97739e-04 DD step 44724999 load imb.: force 2.7% Step Time Lambda 44725000 894500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24622e+03 1.21058e+04 2.55166e+01 5.26185e+01 -8.91519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.52009e+04 -1.23396e+05 3.10804e+04 -9.23152e+04 Temperature Pressure (bar) Constr. rmsd 3.04405e+02 3.88813e+01 1.95711e-04 DD step 44729999 load imb.: force 5.4% Step Time Lambda 44730000 894600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98092e+03 1.17642e+04 2.21437e+01 9.75365e+01 -8.95322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33915e+04 -1.48495e+04 -1.22908e+05 3.06075e+04 -9.23009e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 2.90281e+00 1.92889e-04 DD step 44734999 load imb.: force 3.1% Step Time Lambda 44735000 894700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91443e+03 1.19468e+04 1.20394e+01 5.46571e+01 -8.88235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41853e+04 -1.49749e+04 -1.23056e+05 3.08700e+04 -9.21859e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 -8.12511e+01 2.06097e-04 DD step 44739999 load imb.: force 2.0% Step Time Lambda 44740000 894800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24969e+03 1.20521e+04 3.17606e+01 6.62717e+01 -8.91806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41609e+04 -1.51495e+04 -1.23091e+05 3.09053e+04 -9.21858e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 -4.80462e+01 2.14939e-04 DD step 44744999 load imb.: force 4.1% Step Time Lambda 44745000 894900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13735e+03 1.17427e+04 2.51429e+01 3.85819e+01 -8.87058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42020e+04 -1.50365e+04 -1.23001e+05 3.07876e+04 -9.22130e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 1.34776e+02 2.01716e-04 DD step 44749999 load imb.: force 4.6% Step Time Lambda 44750000 895000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05978e+03 1.18727e+04 2.76175e+01 6.07423e+01 -8.85433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44758e+04 -1.50963e+04 -1.23094e+05 3.08536e+04 -9.22409e+04 Temperature Pressure (bar) Constr. rmsd 3.02184e+02 7.69693e+01 2.04518e-04 DD step 44754999 load imb.: force 4.6% Step Time Lambda 44755000 895100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02696e+03 1.19985e+04 1.09425e+01 5.57235e+01 -8.93262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34831e+04 -1.49365e+04 -1.22654e+05 3.10413e+04 -9.16123e+04 Temperature Pressure (bar) Constr. rmsd 3.04022e+02 3.37932e+01 2.06144e-04 DD step 44759999 load imb.: force 1.9% Step Time Lambda 44760000 895200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15649e+03 1.18878e+04 2.07516e+01 3.67464e+01 -8.87205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40225e+04 -1.50978e+04 -1.22739e+05 3.06304e+04 -9.21087e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -3.09189e+01 2.03212e-04 DD step 44764999 load imb.: force 2.5% Step Time Lambda 44765000 895300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01021e+03 1.18805e+04 1.68779e+01 5.91781e+01 -8.86371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41139e+04 -1.49293e+04 -1.22714e+05 3.08770e+04 -9.18366e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 7.77139e+01 2.00652e-04 DD step 44769999 load imb.: force 3.5% Step Time Lambda 44770000 895400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97012e+03 1.18324e+04 2.89879e+01 6.89193e+01 -8.95206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35618e+04 -1.49400e+04 -1.23122e+05 3.11015e+04 -9.20204e+04 Temperature Pressure (bar) Constr. rmsd 3.04611e+02 1.25970e+01 2.15252e-04 DD step 44774999 load imb.: force 1.8% Step Time Lambda 44775000 895500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89284e+03 1.17524e+04 1.30705e+01 7.21576e+01 -8.86498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40637e+04 -1.48576e+04 -1.22841e+05 3.07919e+04 -9.20488e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 3.94179e+00 2.12589e-04 DD step 44779999 load imb.: force 4.5% Step Time Lambda 44780000 895600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05131e+03 1.20117e+04 2.81814e+01 6.35537e+01 -8.91024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39404e+04 -1.50986e+04 -1.22987e+05 3.01259e+04 -9.28607e+04 Temperature Pressure (bar) Constr. rmsd 2.95057e+02 -3.25350e+01 1.99514e-04 DD step 44784999 load imb.: force 4.9% Step Time Lambda 44785000 895700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98904e+03 1.18312e+04 1.99556e+01 5.51635e+01 -8.99339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40521e+04 -1.49445e+04 -1.24035e+05 3.03563e+04 -9.36788e+04 Temperature Pressure (bar) Constr. rmsd 2.97313e+02 7.50995e+01 1.95247e-04 DD step 44789999 load imb.: force 1.3% Step Time Lambda 44790000 895800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02787e+03 1.18504e+04 1.31623e+01 6.39643e+01 -8.97376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35282e+04 -1.49550e+04 -1.23265e+05 3.09337e+04 -9.23316e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 -2.71954e+01 2.13209e-04 DD step 44794999 load imb.: force 4.5% Step Time Lambda 44795000 895900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.66806e+03 1.17942e+04 8.45671e+00 5.17777e+01 -8.89336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31934e+04 -1.48610e+04 -1.22466e+05 3.07784e+04 -9.16872e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 -1.40609e+02 1.91270e-04 DD step 44799999 load imb.: force 2.7% Step Time Lambda 44800000 896000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03399e+03 1.17778e+04 3.28216e+01 6.56892e+01 -8.97447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39472e+04 -1.50477e+04 -1.23829e+05 3.02863e+04 -9.35430e+04 Temperature Pressure (bar) Constr. rmsd 2.96627e+02 -6.15800e+00 2.12566e-04 DD step 44804999 load imb.: force 2.7% Step Time Lambda 44805000 896100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14500e+03 1.16870e+04 1.37481e+01 4.40645e+01 -8.96079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37452e+04 -1.50106e+04 -1.23474e+05 3.07380e+04 -9.27358e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 -1.45499e+01 1.90017e-04 DD step 44809999 load imb.: force 2.4% Step Time Lambda 44810000 896200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11106e+03 1.18073e+04 4.01042e+01 4.71502e+01 -8.93143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35736e+04 -1.50812e+04 -1.22963e+05 3.08137e+04 -9.21497e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 -5.96151e+01 1.88562e-04 DD step 44814999 load imb.: force 3.3% Step Time Lambda 44815000 896300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03162e+03 1.20297e+04 1.03756e+01 5.84785e+01 -8.97528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38684e+04 -1.50246e+04 -1.23516e+05 3.11222e+04 -9.23934e+04 Temperature Pressure (bar) Constr. rmsd 3.04814e+02 -4.12104e+01 1.97171e-04 DD step 44819999 load imb.: force 2.0% Step Time Lambda 44820000 896400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12109e+03 1.18516e+04 1.88760e+01 5.87316e+01 -8.94397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33823e+04 -1.48568e+04 -1.22629e+05 3.04261e+04 -9.22025e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 3.21694e+01 1.91404e-04 DD step 44824999 load imb.: force 2.2% Step Time Lambda 44825000 896500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92115e+03 1.19822e+04 1.81937e+01 6.61843e+01 -8.87654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44190e+04 -1.50316e+04 -1.23228e+05 3.03717e+04 -9.28566e+04 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 -4.87691e+01 1.94308e-04 DD step 44829999 load imb.: force 2.9% Step Time Lambda 44830000 896600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01252e+03 1.18649e+04 2.12689e+01 4.65970e+01 -8.94447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40268e+04 -1.49680e+04 -1.23494e+05 3.12562e+04 -9.22381e+04 Temperature Pressure (bar) Constr. rmsd 3.06127e+02 -3.86460e+01 1.97137e-04 DD step 44834999 load imb.: force 3.1% Step Time Lambda 44835000 896700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01388e+03 1.17384e+04 2.22648e+01 8.56536e+01 -8.96521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38799e+04 -1.49504e+04 -1.23622e+05 3.02591e+04 -9.33631e+04 Temperature Pressure (bar) Constr. rmsd 2.96361e+02 6.75183e+00 2.02672e-04 DD step 44839999 load imb.: force 1.2% Step Time Lambda 44840000 896800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00436e+03 1.20057e+04 1.72149e+01 4.01143e+01 -8.88948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40053e+04 -1.51073e+04 -1.22940e+05 3.08492e+04 -9.20908e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 1.86742e+01 1.94145e-04 DD step 44844999 load imb.: force 1.7% Step Time Lambda 44845000 896900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17948e+03 1.19536e+04 2.00973e+01 5.85183e+01 -8.93996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38298e+04 -1.49004e+04 -1.22918e+05 3.03686e+04 -9.25495e+04 Temperature Pressure (bar) Constr. rmsd 2.97433e+02 -1.67316e+01 1.99943e-04 DD step 44849999 load imb.: force 2.4% Step Time Lambda 44850000 897000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82134e+03 1.18278e+04 1.05279e+01 6.14524e+01 -8.90888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44308e+04 -1.48676e+04 -1.23666e+05 3.06342e+04 -9.30318e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 1.22714e+02 1.90683e-04 DD step 44854999 load imb.: force 2.0% Step Time Lambda 44855000 897100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19211e+03 1.20338e+04 1.87004e+01 6.08840e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40908e+04 -1.50536e+04 -1.23119e+05 3.04723e+04 -9.26466e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 1.01419e+01 1.95569e-04 DD step 44859999 load imb.: force 1.6% Step Time Lambda 44860000 897200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10079e+03 1.18858e+04 3.80692e+01 5.38779e+01 -8.92521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39257e+04 -1.51476e+04 -1.23247e+05 3.01239e+04 -9.31230e+04 Temperature Pressure (bar) Constr. rmsd 2.95037e+02 -2.28227e+01 2.03731e-04 DD step 44864999 load imb.: force 1.6% Step Time Lambda 44865000 897300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99662e+03 1.20814e+04 3.10996e+01 4.88652e+01 -8.89066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45461e+04 -1.52227e+04 -1.23517e+05 3.04009e+04 -9.31165e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 6.18040e+01 2.05098e-04 DD step 44869999 load imb.: force 4.2% Step Time Lambda 44870000 897400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01078e+03 1.18510e+04 1.37251e+01 5.33903e+01 -8.94812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36038e+04 -1.49386e+04 -1.23095e+05 3.09097e+04 -9.21850e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 -1.91129e+01 1.97910e-04 DD step 44874999 load imb.: force 2.9% Step Time Lambda 44875000 897500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30292e+03 1.18340e+04 2.63797e+01 5.22243e+01 -8.93363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40642e+04 -1.51073e+04 -1.23292e+05 3.00508e+04 -9.32414e+04 Temperature Pressure (bar) Constr. rmsd 2.94320e+02 -5.93106e+01 1.83587e-04 DD step 44879999 load imb.: force 8.3% Step Time Lambda 44880000 897600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00839e+03 1.22041e+04 3.00382e+01 5.61885e+01 -8.91174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45793e+04 -1.52026e+04 -1.23601e+05 3.04611e+04 -9.31395e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -3.35193e+01 2.01110e-04 DD step 44884999 load imb.: force 2.0% Step Time Lambda 44885000 897700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96401e+03 1.16866e+04 1.73025e+01 3.81354e+01 -8.94457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37249e+04 -1.49859e+04 -1.23451e+05 3.07289e+04 -9.27217e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 -2.18722e+01 1.94576e-04 DD step 44889999 load imb.: force 2.8% Step Time Lambda 44890000 897800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23746e+03 1.18216e+04 1.86656e+01 7.38922e+01 -8.93696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43783e+04 -1.50434e+04 -1.23640e+05 3.04049e+04 -9.32348e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 3.84765e+01 1.92553e-04 DD step 44894999 load imb.: force 2.2% Step Time Lambda 44895000 897900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32655e+03 1.16941e+04 2.11136e+01 7.86997e+01 -8.96328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36355e+04 -1.49798e+04 -1.23128e+05 3.12558e+04 -9.18719e+04 Temperature Pressure (bar) Constr. rmsd 3.06122e+02 3.00402e+00 1.86039e-04 DD step 44899999 load imb.: force 1.6% Step Time Lambda 44900000 898000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11278e+03 1.22261e+04 1.56776e+01 7.21250e+01 -8.96784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43314e+04 -1.51089e+04 -1.23692e+05 3.09762e+04 -9.27158e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 3.48368e+01 1.98928e-04 DD step 44904999 load imb.: force 2.0% Step Time Lambda 44905000 898100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51955e+03 1.18911e+04 2.53132e+01 6.89535e+01 -9.00647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35185e+04 -1.51979e+04 -1.23276e+05 3.06771e+04 -9.25991e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 -4.44800e+01 1.89979e-04 DD step 44909999 load imb.: force 3.2% Step Time Lambda 44910000 898200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09022e+03 1.20127e+04 9.33472e+00 5.96381e+01 -8.95359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38948e+04 -1.49618e+04 -1.23221e+05 3.11421e+04 -9.20786e+04 Temperature Pressure (bar) Constr. rmsd 3.05010e+02 -7.67299e+01 1.91011e-04 DD step 44914999 load imb.: force 2.5% Step Time Lambda 44915000 898300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17519e+03 1.17865e+04 2.77249e+01 6.60444e+01 -8.93474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40187e+04 -1.51918e+04 -1.23502e+05 3.06756e+04 -9.28268e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 -8.20929e+00 2.00867e-04 Writing checkpoint, step 44915045 at Mon Mar 9 01:19:23 2015 DD step 44919999 load imb.: force 2.2% Step Time Lambda 44920000 898400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18451e+03 1.20144e+04 1.27685e+01 4.79508e+01 -8.96713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40313e+04 -1.51552e+04 -1.23598e+05 3.08159e+04 -9.27823e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 -6.98833e+00 1.94684e-04 DD step 44924999 load imb.: force 4.1% Step Time Lambda 44925000 898500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14161e+03 1.17453e+04 2.58958e+01 4.14634e+01 -8.94824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40625e+04 -1.50276e+04 -1.23618e+05 3.03954e+04 -9.32228e+04 Temperature Pressure (bar) Constr. rmsd 2.97696e+02 -1.65701e+01 1.97668e-04 DD step 44929999 load imb.: force 2.8% Step Time Lambda 44930000 898600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23140e+03 1.20043e+04 2.19717e+01 5.64791e+01 -8.92343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42175e+04 -1.50848e+04 -1.23222e+05 3.04807e+04 -9.27418e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 -1.03392e+01 1.92178e-04 DD step 44934999 load imb.: force 3.4% Step Time Lambda 44935000 898700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86518e+03 1.19768e+04 1.32961e+01 6.47364e+01 -8.91944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37223e+04 -1.49608e+04 -1.22958e+05 3.08917e+04 -9.20658e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 -1.41772e+01 1.99194e-04 DD step 44939999 load imb.: force 2.3% Step Time Lambda 44940000 898800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03346e+03 1.17551e+04 2.00356e+01 5.47205e+01 -8.92406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34986e+04 -1.49294e+04 -1.22805e+05 3.01051e+04 -9.27001e+04 Temperature Pressure (bar) Constr. rmsd 2.94853e+02 -2.61368e+01 2.05542e-04 DD step 44944999 load imb.: force 2.3% Step Time Lambda 44945000 898900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06536e+03 1.21895e+04 3.88811e+01 5.47520e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41453e+04 -1.51729e+04 -1.23202e+05 3.06052e+04 -9.25965e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 3.81716e+00 1.96882e-04 DD step 44949999 load imb.: force 2.8% Step Time Lambda 44950000 899000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00880e+03 1.19396e+04 9.89204e+00 6.77183e+01 -8.89352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.50302e+04 -1.23226e+05 3.00063e+04 -9.32197e+04 Temperature Pressure (bar) Constr. rmsd 2.93885e+02 6.09007e+01 1.96127e-04 DD step 44954999 load imb.: force 2.5% Step Time Lambda 44955000 899100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04904e+03 1.19189e+04 9.36863e+00 6.05985e+01 -8.97143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42088e+04 -1.50935e+04 -1.23979e+05 3.06820e+04 -9.32967e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 6.67524e+01 2.00670e-04 DD step 44959999 load imb.: force 2.3% Step Time Lambda 44960000 899200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18331e+03 1.17430e+04 1.58027e+01 7.23849e+01 -8.95651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41481e+04 -1.50046e+04 -1.23703e+05 3.08239e+04 -9.28794e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 8.50278e+01 1.95895e-04 DD step 44964999 load imb.: force 1.4% Step Time Lambda 44965000 899300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99553e+03 1.19956e+04 1.24106e+01 6.82001e+01 -9.00081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33731e+04 -1.50464e+04 -1.23356e+05 3.05104e+04 -9.28453e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 -1.05046e+02 1.99602e-04 DD step 44969999 load imb.: force 3.9% Step Time Lambda 44970000 899400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05270e+03 1.19118e+04 2.03039e+01 4.98998e+01 -8.89585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39189e+04 -1.50836e+04 -1.22926e+05 3.06068e+04 -9.23195e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 7.47819e+00 1.93969e-04 DD step 44974999 load imb.: force 3.1% Step Time Lambda 44975000 899500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02506e+03 1.19183e+04 1.26107e+01 6.48455e+01 -8.95135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41872e+04 -1.51379e+04 -1.23818e+05 3.02562e+04 -9.35616e+04 Temperature Pressure (bar) Constr. rmsd 2.96332e+02 -6.81866e+01 1.86933e-04 DD step 44979999 load imb.: force 2.7% Step Time Lambda 44980000 899600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08852e+03 1.18197e+04 1.48724e+01 6.28622e+01 -8.90010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36681e+04 -1.49447e+04 -1.22628e+05 3.08964e+04 -9.17314e+04 Temperature Pressure (bar) Constr. rmsd 3.02603e+02 -2.79352e+01 2.09313e-04 DD step 44984999 load imb.: force 2.7% Step Time Lambda 44985000 899700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18988e+03 1.19980e+04 2.08283e+01 6.33151e+01 -8.97997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40031e+04 -1.50317e+04 -1.23562e+05 3.07080e+04 -9.28544e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 -5.98821e+01 1.99591e-04 DD step 44989999 load imb.: force 5.7% Step Time Lambda 44990000 899800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26553e+03 1.18055e+04 1.62744e+01 6.29665e+01 -8.90941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40407e+04 -1.50400e+04 -1.23024e+05 3.03834e+04 -9.26411e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 9.17520e+01 1.91245e-04 DD step 44994999 load imb.: force 2.2% Step Time Lambda 44995000 899900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28435e+03 1.18208e+04 2.19364e+01 5.74760e+01 -8.95404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38944e+04 -1.50225e+04 -1.23273e+05 3.06003e+04 -9.26725e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 4.13172e+01 1.90943e-04 DD step 44999999 load imb.: force 1.6% Step Time Lambda 45000000 900000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95305e+03 1.17751e+04 1.44499e+01 7.14954e+01 -9.01088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32158e+04 -1.49397e+04 -1.23450e+05 3.07038e+04 -9.27462e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 2.88564e+01 2.06975e-04 DD step 45004999 load imb.: force 2.8% Step Time Lambda 45005000 900100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85677e+03 1.20283e+04 1.52361e+01 8.07287e+01 -8.94265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42602e+04 -1.50115e+04 -1.23717e+05 3.07796e+04 -9.29376e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 4.47005e+00 1.89629e-04 DD step 45009999 load imb.: force 1.9% Step Time Lambda 45010000 900200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03680e+03 1.20443e+04 1.64213e+01 9.08771e+01 -8.90592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43683e+04 -1.51542e+04 -1.23393e+05 2.98240e+04 -9.35692e+04 Temperature Pressure (bar) Constr. rmsd 2.92099e+02 -2.24814e+01 1.85445e-04 DD step 45014999 load imb.: force 1.9% Step Time Lambda 45015000 900300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04508e+03 1.19713e+04 1.19752e+01 6.38174e+01 -8.95103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.51060e+04 -1.24213e+05 3.08108e+04 -9.34022e+04 Temperature Pressure (bar) Constr. rmsd 3.01765e+02 -1.39599e+01 1.92642e-04 DD step 45019999 load imb.: force 3.7% Step Time Lambda 45020000 900400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19053e+03 1.20530e+04 1.21733e+01 5.13873e+01 -8.94018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42100e+04 -1.51181e+04 -1.23423e+05 3.09891e+04 -9.24337e+04 Temperature Pressure (bar) Constr. rmsd 3.03510e+02 3.81426e+01 2.02355e-04 DD step 45024999 load imb.: force 1.7% Step Time Lambda 45025000 900500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07712e+03 1.18565e+04 2.25101e+01 5.02427e+01 -8.97045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39483e+04 -1.50640e+04 -1.23710e+05 3.10968e+04 -9.26136e+04 Temperature Pressure (bar) Constr. rmsd 3.04565e+02 5.02071e+01 1.97060e-04 DD step 45029999 load imb.: force 2.0% Step Time Lambda 45030000 900600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16476e+03 1.18124e+04 1.20587e+01 5.71325e+01 -8.87448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38640e+04 -1.50180e+04 -1.22580e+05 3.04172e+04 -9.21632e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 5.81117e+01 2.08004e-04 DD step 45034999 load imb.: force 2.3% Step Time Lambda 45035000 900700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17600e+03 1.18313e+04 1.52394e+01 5.88090e+01 -8.92350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37191e+04 -1.51137e+04 -1.22986e+05 3.07621e+04 -9.22243e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 3.17712e+01 1.97313e-04 DD step 45039999 load imb.: force 3.2% Step Time Lambda 45040000 900800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91048e+03 1.17049e+04 1.49757e+01 5.16256e+01 -8.94265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38044e+04 -1.50393e+04 -1.23588e+05 3.05127e+04 -9.30756e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 2.59054e+01 1.90619e-04 DD step 45044999 load imb.: force 2.0% Step Time Lambda 45045000 900900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25459e+03 1.18452e+04 1.34111e+01 4.27278e+01 -8.94524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44075e+04 -1.50151e+04 -1.23719e+05 3.05952e+04 -9.31239e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 1.51290e+02 1.99080e-04 DD step 45049999 load imb.: force 4.6% Step Time Lambda 45050000 901000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22230e+03 1.18086e+04 1.54457e+01 6.20449e+01 -8.95742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38315e+04 -1.50575e+04 -1.23355e+05 3.00718e+04 -9.32830e+04 Temperature Pressure (bar) Constr. rmsd 2.94526e+02 -1.39455e+01 1.92169e-04 DD step 45054999 load imb.: force 2.1% Step Time Lambda 45055000 901100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03100e+03 1.18264e+04 1.63290e+01 5.27558e+01 -8.94394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37863e+04 -1.50202e+04 -1.23319e+05 3.07726e+04 -9.25468e+04 Temperature Pressure (bar) Constr. rmsd 3.01391e+02 3.15261e+01 2.01912e-04 DD step 45059999 load imb.: force 1.9% Step Time Lambda 45060000 901200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18394e+03 1.16759e+04 2.18600e+01 7.48102e+01 -8.98642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31991e+04 -1.49052e+04 -1.23012e+05 3.06073e+04 -9.24047e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -3.47526e+01 1.96553e-04 DD step 45064999 load imb.: force 2.4% Step Time Lambda 45065000 901300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93356e+03 1.17726e+04 1.36151e+01 9.40262e+01 -8.93357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35286e+04 -1.49557e+04 -1.23006e+05 3.09541e+04 -9.20520e+04 Temperature Pressure (bar) Constr. rmsd 3.03168e+02 7.44534e+00 1.90756e-04 DD step 45069999 load imb.: force 4.2% Step Time Lambda 45070000 901400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18202e+03 1.19214e+04 2.31839e+01 4.45469e+01 -8.94341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40745e+04 -1.50614e+04 -1.23399e+05 3.04163e+04 -9.29826e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 -4.70431e+01 1.91716e-04 DD step 45074999 load imb.: force 0.9% Step Time Lambda 45075000 901500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07873e+03 1.19818e+04 2.30721e+01 5.12532e+01 -8.97966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42244e+04 -1.51176e+04 -1.24004e+05 3.02686e+04 -9.37351e+04 Temperature Pressure (bar) Constr. rmsd 2.96454e+02 1.54111e+01 1.88223e-04 DD step 45079999 load imb.: force 2.8% Step Time Lambda 45080000 901600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97909e+03 1.19114e+04 1.77735e+01 4.11049e+01 -8.94757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38977e+04 -1.48231e+04 -1.23247e+05 3.06410e+04 -9.26062e+04 Temperature Pressure (bar) Constr. rmsd 3.00101e+02 -5.24560e+00 2.06200e-04 DD step 45084999 load imb.: force 3.2% Step Time Lambda 45085000 901700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93920e+03 1.19403e+04 1.53754e+01 4.46776e+01 -8.89975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42339e+04 -1.49800e+04 -1.23272e+05 3.03604e+04 -9.29115e+04 Temperature Pressure (bar) Constr. rmsd 2.97353e+02 6.32887e+01 1.87617e-04 DD step 45089999 load imb.: force 3.3% Step Time Lambda 45090000 901800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11143e+03 1.17786e+04 2.00522e+01 6.37398e+01 -8.91124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42593e+04 -1.49674e+04 -1.23365e+05 3.09964e+04 -9.23688e+04 Temperature Pressure (bar) Constr. rmsd 3.03582e+02 8.02430e+01 1.99582e-04 DD step 45094999 load imb.: force 2.6% Step Time Lambda 45095000 901900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17609e+03 1.15878e+04 1.10496e+01 4.68083e+01 -8.92671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32835e+04 -1.48963e+04 -1.22625e+05 3.03311e+04 -9.22940e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 3.93198e+01 1.90304e-04 DD step 45099999 load imb.: force 4.1% Step Time Lambda 45100000 902000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91646e+03 1.21217e+04 2.39176e+01 8.16988e+01 -8.92832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37435e+04 -1.50593e+04 -1.22942e+05 3.07273e+04 -9.22149e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 3.41163e+01 1.99350e-04 DD step 45104999 load imb.: force 2.1% Step Time Lambda 45105000 902100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13363e+03 1.19622e+04 1.06324e+01 8.40152e+01 -8.89136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42136e+04 -1.51544e+04 -1.23091e+05 3.09152e+04 -9.21759e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 -4.14146e+01 2.07180e-04 DD step 45109999 load imb.: force 2.2% Step Time Lambda 45110000 902200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90643e+03 1.19594e+04 1.18522e+01 6.64042e+01 -8.91195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43400e+04 -1.49911e+04 -1.23506e+05 3.10022e+04 -9.25042e+04 Temperature Pressure (bar) Constr. rmsd 3.03639e+02 1.98128e+01 1.98759e-04 Writing checkpoint, step 45114390 at Mon Mar 9 01:34:23 2015 DD step 45114999 load imb.: force 2.9% Step Time Lambda 45115000 902300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08193e+03 1.20686e+04 1.65028e+01 6.21856e+01 -8.90306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46311e+04 -1.51469e+04 -1.23579e+05 3.12194e+04 -9.23599e+04 Temperature Pressure (bar) Constr. rmsd 3.05767e+02 8.80764e+01 2.11277e-04 DD step 45119999 load imb.: force 3.9% Step Time Lambda 45120000 902400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13711e+03 1.18781e+04 1.60463e+01 5.39647e+01 -8.95756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41624e+04 -1.51271e+04 -1.23780e+05 3.06885e+04 -9.30915e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -5.56663e+01 1.92570e-04 DD step 45124999 load imb.: force 1.8% Step Time Lambda 45125000 902500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31198e+03 1.20518e+04 1.15800e+01 4.23134e+01 -8.90087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42093e+04 -1.50813e+04 -1.22882e+05 3.08811e+04 -9.20005e+04 Temperature Pressure (bar) Constr. rmsd 3.02453e+02 -1.94981e+01 2.01936e-04 DD step 45129999 load imb.: force 3.0% Step Time Lambda 45130000 902600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04292e+03 1.19537e+04 1.40038e+01 7.31240e+01 -8.93728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41066e+04 -1.49894e+04 -1.23385e+05 3.07031e+04 -9.26819e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 1.38574e+01 1.95393e-04 DD step 45134999 load imb.: force 2.8% Step Time Lambda 45135000 902700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07793e+03 1.19645e+04 1.70646e+01 6.32099e+01 -8.91454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37681e+04 -1.51000e+04 -1.22891e+05 3.07455e+04 -9.21454e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 -3.71195e+01 1.94151e-04 DD step 45139999 load imb.: force 3.3% Step Time Lambda 45140000 902800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90213e+03 1.19424e+04 8.51470e+00 6.82155e+01 -8.91476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40274e+04 -1.50499e+04 -1.23304e+05 3.06425e+04 -9.26612e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 -3.39539e+01 1.95909e-04 DD step 45144999 load imb.: force 1.6% Step Time Lambda 45145000 902900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16779e+03 1.18251e+04 1.01663e+01 7.06075e+01 -9.01887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.51024e+04 -1.24010e+05 3.05950e+04 -9.34149e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 -3.20843e+01 1.97354e-04 DD step 45149999 load imb.: force 2.7% Step Time Lambda 45150000 903000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12879e+03 1.17861e+04 1.22984e+01 5.82702e+01 -8.85814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42781e+04 -1.50364e+04 -1.22911e+05 3.09452e+04 -9.19653e+04 Temperature Pressure (bar) Constr. rmsd 3.03081e+02 9.14746e+01 2.12467e-04 DD step 45154999 load imb.: force 4.4% Step Time Lambda 45155000 903100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96489e+03 1.19117e+04 1.06694e+01 5.75472e+01 -8.93383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37624e+04 -1.49674e+04 -1.23123e+05 3.00121e+04 -9.31113e+04 Temperature Pressure (bar) Constr. rmsd 2.93941e+02 2.14041e+01 1.95191e-04 DD step 45159999 load imb.: force 2.5% Step Time Lambda 45160000 903200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98759e+03 1.18865e+04 1.00228e+01 4.28885e+01 -8.92823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35183e+04 -1.50173e+04 -1.22891e+05 3.05049e+04 -9.23861e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 6.01890e+01 1.97392e-04 DD step 45164999 load imb.: force 3.8% Step Time Lambda 45165000 903300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01564e+03 1.20356e+04 1.61088e+01 5.75474e+01 -8.96353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38439e+04 -1.49348e+04 -1.23289e+05 3.03487e+04 -9.29404e+04 Temperature Pressure (bar) Constr. rmsd 2.97238e+02 -1.41146e+01 1.91216e-04 DD step 45169999 load imb.: force 2.8% Step Time Lambda 45170000 903400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91471e+03 1.15975e+04 2.17741e+01 6.81356e+01 -8.95383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36798e+04 -1.47889e+04 -1.23405e+05 3.04102e+04 -9.29947e+04 Temperature Pressure (bar) Constr. rmsd 2.97841e+02 -1.67738e+01 1.84022e-04 DD step 45174999 load imb.: force 3.1% Step Time Lambda 45175000 903500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06322e+03 1.19310e+04 1.44108e+01 7.60380e+01 -8.92825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32876e+04 -1.49662e+04 -1.22452e+05 3.07757e+04 -9.16759e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 -1.00964e+02 2.02913e-04 DD step 45179999 load imb.: force 2.1% Step Time Lambda 45180000 903600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13341e+03 1.19302e+04 2.52547e+01 4.49120e+01 -8.94065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40366e+04 -1.51712e+04 -1.23480e+05 3.08010e+04 -9.26794e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 -6.95850e+01 1.89681e-04 DD step 45184999 load imb.: force 3.2% Step Time Lambda 45185000 903700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09349e+03 1.20623e+04 1.57987e+01 6.43809e+01 -8.91976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49547e+04 -1.50386e+04 -1.23955e+05 3.02468e+04 -9.37082e+04 Temperature Pressure (bar) Constr. rmsd 2.96240e+02 1.07617e+02 1.84236e-04 DD step 45189999 load imb.: force 2.3% Step Time Lambda 45190000 903800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10818e+03 1.18631e+04 9.82229e+00 5.72403e+01 -8.95629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42982e+04 -1.50811e+04 -1.23904e+05 3.06310e+04 -9.32728e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 1.03003e+01 1.95309e-04 DD step 45194999 load imb.: force 3.2% Step Time Lambda 45195000 903900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04424e+03 1.18459e+04 7.43003e+00 8.00734e+01 -9.02467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31366e+04 -1.48372e+04 -1.23243e+05 3.08920e+04 -9.23508e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 -2.93840e+01 2.04015e-04 DD step 45199999 load imb.: force 3.3% Step Time Lambda 45200000 904000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20101e+03 1.17110e+04 3.18800e+01 6.56551e+01 -8.95336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36067e+04 -1.49867e+04 -1.23117e+05 3.03775e+04 -9.27399e+04 Temperature Pressure (bar) Constr. rmsd 2.97521e+02 4.12738e+01 2.00913e-04 DD step 45204999 load imb.: force 2.5% Step Time Lambda 45205000 904100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29503e+03 1.18597e+04 1.84896e+01 4.69511e+01 -8.93959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41439e+04 -1.50820e+04 -1.23402e+05 3.02042e+04 -9.31975e+04 Temperature Pressure (bar) Constr. rmsd 2.95824e+02 1.61085e+01 1.81662e-04 DD step 45209999 load imb.: force 2.7% Step Time Lambda 45210000 904200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14790e+03 1.20787e+04 2.45673e+01 5.46911e+01 -8.92942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41119e+04 -1.52162e+04 -1.23316e+05 3.06549e+04 -9.26615e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 4.85455e+01 2.00881e-04 DD step 45214999 load imb.: force 3.8% Step Time Lambda 45215000 904300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10078e+03 1.19188e+04 4.53118e+01 6.35038e+01 -8.93661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41336e+04 -1.50178e+04 -1.23389e+05 3.08466e+04 -9.25426e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 -8.61360e+01 1.94806e-04 DD step 45219999 load imb.: force 3.3% Step Time Lambda 45220000 904400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99951e+03 1.19037e+04 1.30869e+01 4.98126e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39673e+04 -1.51074e+04 -1.23516e+05 3.03971e+04 -9.31185e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 3.61319e+01 1.91122e-04 DD step 45224999 load imb.: force 3.7% Step Time Lambda 45225000 904500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96302e+03 1.19185e+04 2.23234e+01 7.43908e+01 -8.93329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35647e+04 -1.49946e+04 -1.22914e+05 3.06146e+04 -9.22993e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 2.17304e+01 1.89460e-04 DD step 45229999 load imb.: force 2.0% Step Time Lambda 45230000 904600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22547e+03 1.18523e+04 1.56822e+01 6.51483e+01 -8.95213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43492e+04 -1.51168e+04 -1.23829e+05 3.00862e+04 -9.37425e+04 Temperature Pressure (bar) Constr. rmsd 2.94668e+02 4.77628e+01 1.85789e-04 DD step 45234999 load imb.: force 4.6% Step Time Lambda 45235000 904700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32472e+03 1.17136e+04 1.13981e+01 6.03039e+01 -8.95373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32314e+04 -1.48206e+04 -1.22479e+05 3.09254e+04 -9.15539e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 5.89022e+00 1.91388e-04 DD step 45239999 load imb.: force 3.0% Step Time Lambda 45240000 904800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08485e+03 1.18863e+04 2.57063e+01 5.32268e+01 -8.89203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41482e+04 -1.50897e+04 -1.23108e+05 3.06250e+04 -9.24832e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 3.74008e+01 1.98753e-04 DD step 45244999 load imb.: force 1.7% Step Time Lambda 45245000 904900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23763e+03 1.19052e+04 1.25101e+01 8.24649e+01 -8.94254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43131e+04 -1.50547e+04 -1.23555e+05 3.05759e+04 -9.29795e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 5.86336e+01 2.00309e-04 DD step 45249999 load imb.: force 1.8% Step Time Lambda 45250000 905000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18265e+03 1.18992e+04 1.76440e+01 8.12368e+01 -8.89371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44018e+04 -1.50657e+04 -1.23224e+05 3.06603e+04 -9.25636e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 -1.29448e+02 1.86396e-04 DD step 45254999 load imb.: force 2.6% Step Time Lambda 45255000 905100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14286e+03 1.16362e+04 2.37453e+01 7.12978e+01 -8.88485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37308e+04 -1.50151e+04 -1.22720e+05 2.96593e+04 -9.30610e+04 Temperature Pressure (bar) Constr. rmsd 2.90487e+02 -7.68460e+01 1.94621e-04 DD step 45259999 load imb.: force 3.0% Step Time Lambda 45260000 905200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98050e+03 1.21537e+04 2.04761e+01 4.61404e+01 -8.91635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40732e+04 -1.52480e+04 -1.23284e+05 3.03226e+04 -9.29613e+04 Temperature Pressure (bar) Constr. rmsd 2.96983e+02 -9.44485e+00 1.96076e-04 DD step 45264999 load imb.: force 3.2% Step Time Lambda 45265000 905300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98053e+03 1.18161e+04 2.36611e+01 5.10838e+01 -8.91288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38629e+04 -1.49315e+04 -1.23052e+05 3.04929e+04 -9.25590e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 -8.59609e+01 1.92345e-04 DD step 45269999 load imb.: force 1.9% Step Time Lambda 45270000 905400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01277e+03 1.18491e+04 2.68948e+01 4.97667e+01 -8.94613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37046e+04 -1.50086e+04 -1.23236e+05 3.06353e+04 -9.26007e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 -9.54774e+01 1.94312e-04 DD step 45274999 load imb.: force 3.8% Step Time Lambda 45275000 905500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07168e+03 1.19367e+04 1.65720e+01 5.39531e+01 -8.96786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36832e+04 -1.50557e+04 -1.23339e+05 3.05348e+04 -9.28039e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 1.28697e+01 1.88136e-04 DD step 45279999 load imb.: force 1.8% Step Time Lambda 45280000 905600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21463e+03 1.19484e+04 1.89918e+01 4.03197e+01 -8.97921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36392e+04 -1.48661e+04 -1.23075e+05 3.05003e+04 -9.25748e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 -5.98576e+01 2.01325e-04 DD step 45284999 load imb.: force 2.8% Step Time Lambda 45285000 905700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02860e+03 1.19902e+04 1.61954e+01 4.02370e+01 -8.94169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38276e+04 -1.49886e+04 -1.23158e+05 3.08795e+04 -9.22784e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 -8.08853e+01 2.00285e-04 DD step 45289999 load imb.: force 2.9% Step Time Lambda 45290000 905800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24735e+03 1.20514e+04 1.39450e+01 6.22959e+01 -8.91252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37710e+04 -1.51865e+04 -1.22708e+05 3.08886e+04 -9.18191e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 -4.69131e+01 2.07153e-04 DD step 45294999 load imb.: force 1.5% Step Time Lambda 45295000 905900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09024e+03 1.21254e+04 1.21822e+01 4.92798e+01 -8.88406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46393e+04 -1.51455e+04 -1.23348e+05 3.06301e+04 -9.27183e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 -1.30950e+01 2.02127e-04 DD step 45299999 load imb.: force 2.9% Step Time Lambda 45300000 906000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02043e+03 1.19745e+04 4.39439e+00 4.60378e+01 -8.94404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42796e+04 -1.50222e+04 -1.23697e+05 3.05352e+04 -9.31616e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -4.31913e+01 1.96374e-04 DD step 45304999 load imb.: force 1.4% Step Time Lambda 45305000 906100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97779e+03 1.18991e+04 1.67922e+01 5.05027e+01 -8.90589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42904e+04 -1.50247e+04 -1.23430e+05 3.05990e+04 -9.28307e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 -8.59549e+01 1.87842e-04 DD step 45309999 load imb.: force 2.4% Step Time Lambda 45310000 906200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11282e+03 1.17176e+04 2.55490e+01 5.33957e+01 -8.90593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32329e+04 -1.48568e+04 -1.22240e+05 3.07008e+04 -9.15388e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 -4.08395e+01 1.80403e-04 Writing checkpoint, step 45314045 at Mon Mar 9 01:49:23 2015 DD step 45314999 load imb.: force 4.5% Step Time Lambda 45315000 906300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16319e+03 1.19905e+04 1.99692e+01 5.07700e+01 -8.92455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39224e+04 -1.50979e+04 -1.23041e+05 3.05768e+04 -9.24646e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 2.24856e+01 1.99294e-04 DD step 45319999 load imb.: force 2.5% Step Time Lambda 45320000 906400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97171e+03 1.21275e+04 1.38744e+01 7.91381e+01 -8.92965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.52882e+04 -1.23961e+05 3.06778e+04 -9.32833e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 -2.33137e+01 1.96722e-04 DD step 45324999 load imb.: force 1.9% Step Time Lambda 45325000 906500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89645e+03 1.18776e+04 6.59333e+00 4.82632e+01 -8.96946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37239e+04 -1.49758e+04 -1.23565e+05 3.03817e+04 -9.31836e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 6.07224e+01 1.82782e-04 DD step 45329999 load imb.: force 3.8% Step Time Lambda 45330000 906600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04938e+03 1.19620e+04 2.13511e+01 4.80173e+01 -8.94297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.50351e+04 -1.23369e+05 3.07995e+04 -9.25691e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 -6.13965e+01 2.11424e-04 DD step 45334999 load imb.: force 2.0% Step Time Lambda 45335000 906700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17109e+03 1.19913e+04 1.32323e+01 7.58783e+01 -8.96993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.51152e+04 -1.23631e+05 3.10070e+04 -9.26241e+04 Temperature Pressure (bar) Constr. rmsd 3.03686e+02 -9.74082e+01 1.99034e-04 DD step 45339999 load imb.: force 2.3% Step Time Lambda 45340000 906800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20777e+03 1.19862e+04 3.08736e+01 5.78062e+01 -8.95347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35578e+04 -1.50577e+04 -1.22867e+05 3.07054e+04 -9.21620e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 -7.86986e+01 2.01050e-04 DD step 45344999 load imb.: force 2.0% Step Time Lambda 45345000 906900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09034e+03 1.17699e+04 1.08025e+01 8.05295e+01 -8.91947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36080e+04 -1.48369e+04 -1.22688e+05 3.04345e+04 -9.22536e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -4.63285e+00 1.89126e-04 DD step 45349999 load imb.: force 1.9% Step Time Lambda 45350000 907000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34641e+03 1.19540e+04 1.35414e+01 4.42104e+01 -8.92614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38651e+04 -1.51222e+04 -1.22890e+05 3.09546e+04 -9.19359e+04 Temperature Pressure (bar) Constr. rmsd 3.03173e+02 -2.83052e+01 2.08776e-04 DD step 45354999 load imb.: force 2.5% Step Time Lambda 45355000 907100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31065e+03 1.18506e+04 3.59602e+01 6.09238e+01 -8.93097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44402e+04 -1.50708e+04 -1.23563e+05 3.07160e+04 -9.28467e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 -5.17418e+01 1.87649e-04 DD step 45359999 load imb.: force 3.3% Step Time Lambda 45360000 907200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27047e+03 1.18209e+04 1.35800e+01 4.28969e+01 -8.94653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36942e+04 -1.50355e+04 -1.23047e+05 3.10829e+04 -9.19642e+04 Temperature Pressure (bar) Constr. rmsd 3.04429e+02 -7.10185e+01 1.98119e-04 DD step 45364999 load imb.: force 2.0% Step Time Lambda 45365000 907300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24612e+03 1.19158e+04 2.46924e+01 6.03038e+01 -8.97152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40637e+04 -1.51760e+04 -1.23708e+05 3.05524e+04 -9.31556e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -1.09210e+01 1.99760e-04 DD step 45369999 load imb.: force 3.7% Step Time Lambda 45370000 907400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28112e+03 1.18463e+04 1.65411e+01 5.34576e+01 -8.93339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38187e+04 -1.51461e+04 -1.23101e+05 3.06872e+04 -9.24142e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 1.06646e+01 2.02979e-04 DD step 45374999 load imb.: force 3.4% Step Time Lambda 45375000 907500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07733e+03 1.17096e+04 2.51413e+01 5.00127e+01 -8.90648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38607e+04 -1.47918e+04 -1.22855e+05 3.05586e+04 -9.22966e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 2.05232e+01 1.87612e-04 DD step 45379999 load imb.: force 2.5% Step Time Lambda 45380000 907600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05533e+03 1.19613e+04 2.24007e+01 6.14338e+01 -8.99840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41219e+04 -1.50326e+04 -1.24038e+05 3.06341e+04 -9.34040e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 -2.14097e+01 1.94544e-04 DD step 45384999 load imb.: force 2.8% Step Time Lambda 45385000 907700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96582e+03 1.18485e+04 8.69550e+00 7.55409e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40220e+04 -1.50840e+04 -1.23559e+05 3.02717e+04 -9.32872e+04 Temperature Pressure (bar) Constr. rmsd 2.96484e+02 -1.11748e+00 1.90760e-04 DD step 45389999 load imb.: force 2.2% Step Time Lambda 45390000 907800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96443e+03 1.19184e+04 1.69115e+01 6.88380e+01 -8.95235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36586e+04 -1.50326e+04 -1.23246e+05 3.07403e+04 -9.25059e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 -7.64992e+01 2.00909e-04 DD step 45394999 load imb.: force 2.7% Step Time Lambda 45395000 907900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07161e+03 1.18370e+04 1.27764e+01 4.81065e+01 -8.93758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42083e+04 -1.50706e+04 -1.23685e+05 3.09622e+04 -9.27229e+04 Temperature Pressure (bar) Constr. rmsd 3.03247e+02 1.17329e+02 2.00523e-04 DD step 45399999 load imb.: force 2.6% Step Time Lambda 45400000 908000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03662e+03 1.19389e+04 1.66828e+01 5.51219e+01 -8.96045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43088e+04 -1.50743e+04 -1.23940e+05 3.07581e+04 -9.31821e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 -2.57568e+01 1.94170e-04 DD step 45404999 load imb.: force 1.7% Step Time Lambda 45405000 908100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01495e+03 1.20254e+04 1.67431e+01 5.20415e+01 -8.91826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46094e+04 -1.50964e+04 -1.23779e+05 3.05969e+04 -9.31824e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 -3.40748e+01 2.00177e-04 DD step 45409999 load imb.: force 2.1% Step Time Lambda 45410000 908200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98328e+03 1.18788e+04 2.52183e+01 5.95401e+01 -8.94970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35565e+04 -1.49714e+04 -1.23078e+05 3.08381e+04 -9.22400e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -2.22222e+01 1.87639e-04 DD step 45414999 load imb.: force 2.5% Step Time Lambda 45415000 908300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01200e+03 1.18554e+04 1.31810e+01 5.91316e+01 -8.98259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40631e+04 -1.49498e+04 -1.23899e+05 3.04313e+04 -9.34679e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 -5.04742e+01 1.90996e-04 DD step 45419999 load imb.: force 2.1% Step Time Lambda 45420000 908400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96026e+03 1.18245e+04 1.84760e+01 5.62067e+01 -8.95284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37384e+04 -1.49499e+04 -1.23357e+05 3.05272e+04 -9.28301e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 -7.27521e+01 1.89679e-04 DD step 45424999 load imb.: force 2.7% Step Time Lambda 45425000 908500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95430e+03 1.19681e+04 1.42522e+01 5.95180e+01 -8.93046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42335e+04 -1.49424e+04 -1.23484e+05 3.06524e+04 -9.28320e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 1.15657e+02 2.08005e-04 DD step 45429999 load imb.: force 1.2% Step Time Lambda 45430000 908600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26319e+03 1.17708e+04 1.55233e+01 7.48768e+01 -9.02582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40143e+04 -1.50965e+04 -1.24245e+05 3.05747e+04 -9.36700e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 1.31303e+01 1.96165e-04 DD step 45434999 load imb.: force 2.3% Step Time Lambda 45435000 908700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00608e+03 1.17504e+04 1.37595e+01 4.44198e+01 -8.93409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39094e+04 -1.49291e+04 -1.23365e+05 3.05667e+04 -9.27980e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 -2.92996e+00 1.95136e-04 DD step 45439999 load imb.: force 3.8% Step Time Lambda 45440000 908800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90501e+03 1.15177e+04 1.73601e+01 4.66119e+01 -8.92911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34857e+04 -1.48103e+04 -1.23100e+05 3.06439e+04 -9.24565e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -2.54279e+01 1.90675e-04 DD step 45444999 load imb.: force 3.5% Step Time Lambda 45445000 908900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02378e+03 1.18766e+04 1.14870e+01 6.86116e+01 -8.94468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40534e+04 -1.49709e+04 -1.23491e+05 3.09131e+04 -9.25774e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 1.10482e+02 1.98236e-04 DD step 45449999 load imb.: force 3.7% Step Time Lambda 45450000 909000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18435e+03 1.20009e+04 2.53838e+01 4.31317e+01 -8.97881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42552e+04 -1.52828e+04 -1.24072e+05 3.05965e+04 -9.34759e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 5.47293e+01 2.00042e-04 DD step 45454999 load imb.: force 3.6% Step Time Lambda 45455000 909100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91099e+03 1.16529e+04 1.08187e+01 7.79973e+01 -8.88741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34617e+04 -1.50849e+04 -1.22768e+05 3.07676e+04 -9.20004e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 -9.92303e+01 2.04790e-04 DD step 45459999 load imb.: force 2.5% Step Time Lambda 45460000 909200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14805e+03 1.19715e+04 1.48256e+01 6.84611e+01 -8.90424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41671e+04 -1.51133e+04 -1.23120e+05 3.04971e+04 -9.26229e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 -4.01437e+01 1.88265e-04 DD step 45464999 load imb.: force 2.0% Step Time Lambda 45465000 909300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93047e+03 1.18794e+04 9.87349e+00 5.11577e+01 -8.92930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40711e+04 -1.49112e+04 -1.23404e+05 3.08497e+04 -9.25547e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 1.08222e+01 1.94581e-04 DD step 45469999 load imb.: force 2.9% Step Time Lambda 45470000 909400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11048e+03 1.18888e+04 1.50657e+01 5.93101e+01 -8.88763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40774e+04 -1.49880e+04 -1.22868e+05 3.02815e+04 -9.25865e+04 Temperature Pressure (bar) Constr. rmsd 2.96580e+02 3.25854e+00 1.98525e-04 DD step 45474999 load imb.: force 2.3% Step Time Lambda 45475000 909500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99182e+03 1.18161e+04 8.93793e+00 6.58796e+01 -8.91827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35457e+04 -1.49398e+04 -1.22785e+05 3.07017e+04 -9.20837e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 2.66531e+01 1.89501e-04 DD step 45479999 load imb.: force 2.0% Step Time Lambda 45480000 909600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04740e+03 1.17597e+04 1.35994e+01 6.18085e+01 -8.94096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33826e+04 -1.50037e+04 -1.22913e+05 3.07759e+04 -9.21375e+04 Temperature Pressure (bar) Constr. rmsd 3.01423e+02 -1.08115e+02 1.86404e-04 DD step 45484999 load imb.: force 3.1% Step Time Lambda 45485000 909700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00139e+03 1.18434e+04 6.78578e+00 7.59804e+01 -8.89105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44083e+04 -1.51871e+04 -1.23578e+05 3.03423e+04 -9.32360e+04 Temperature Pressure (bar) Constr. rmsd 2.97176e+02 -2.50442e+01 1.94363e-04 DD step 45489999 load imb.: force 1.6% Step Time Lambda 45490000 909800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91773e+03 1.20755e+04 1.59419e+01 6.23082e+01 -8.91981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41548e+04 -1.51404e+04 -1.23422e+05 3.08541e+04 -9.25678e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 -1.04421e+02 1.99546e-04 DD step 45494999 load imb.: force 1.4% Step Time Lambda 45495000 909900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98892e+03 1.19153e+04 1.29318e+01 6.07049e+01 -8.90854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45956e+04 -1.49980e+04 -1.23701e+05 3.09259e+04 -9.27752e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 -3.41482e+01 1.81872e-04 DD step 45499999 load imb.: force 2.6% Step Time Lambda 45500000 910000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07591e+03 1.19129e+04 5.88011e+00 6.60455e+01 -8.95031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38659e+04 -1.49073e+04 -1.23216e+05 3.08985e+04 -9.23170e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 5.55535e+01 1.95440e-04 DD step 45504999 load imb.: force 2.9% Step Time Lambda 45505000 910100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06469e+03 1.19057e+04 7.32616e+00 4.85373e+01 -8.94541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43948e+04 -1.50365e+04 -1.23859e+05 3.07523e+04 -9.31068e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 3.90414e+01 1.96139e-04 DD step 45509999 load imb.: force 5.8% Step Time Lambda 45510000 910200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00426e+03 1.18413e+04 1.72210e+01 6.44447e+01 -8.88651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41088e+04 -1.49564e+04 -1.23003e+05 3.09926e+04 -9.20105e+04 Temperature Pressure (bar) Constr. rmsd 3.03545e+02 7.12839e+01 1.98229e-04 Writing checkpoint, step 45513610 at Mon Mar 9 02:04:23 2015 DD step 45514999 load imb.: force 3.3% Step Time Lambda 45515000 910300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07706e+03 1.20789e+04 1.53024e+01 5.08595e+01 -8.96102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38636e+04 -1.51064e+04 -1.23358e+05 3.04772e+04 -9.28809e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 9.70710e+00 1.93129e-04 DD step 45519999 load imb.: force 3.1% Step Time Lambda 45520000 910400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15384e+03 1.16904e+04 1.21532e+01 5.71962e+01 -8.96849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.50811e+04 -1.24116e+05 3.05430e+04 -9.35727e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 7.42308e+01 1.87984e-04 DD step 45524999 load imb.: force 6.0% Step Time Lambda 45525000 910500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04617e+03 1.17275e+04 2.44389e+01 5.83893e+01 -8.89298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42845e+04 -1.49811e+04 -1.23339e+05 3.06194e+04 -9.27195e+04 Temperature Pressure (bar) Constr. rmsd 2.99890e+02 -3.94352e+00 1.99471e-04 DD step 45529999 load imb.: force 2.1% Step Time Lambda 45530000 910600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84832e+03 1.20929e+04 1.60287e+01 6.54163e+01 -8.96923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37836e+04 -1.50233e+04 -1.23476e+05 3.11177e+04 -9.23587e+04 Temperature Pressure (bar) Constr. rmsd 3.04771e+02 -1.83386e+01 2.05193e-04 DD step 45534999 load imb.: force 1.6% Step Time Lambda 45535000 910700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32565e+03 1.20343e+04 7.51908e+00 4.84909e+01 -8.92503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42049e+04 -1.51517e+04 -1.23191e+05 3.03962e+04 -9.27947e+04 Temperature Pressure (bar) Constr. rmsd 2.97704e+02 2.08235e+01 1.86950e-04 DD step 45539999 load imb.: force 5.4% Step Time Lambda 45540000 910800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86943e+03 1.18206e+04 3.36626e+01 7.39252e+01 -8.95348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40790e+04 -1.50299e+04 -1.23846e+05 3.04875e+04 -9.33585e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 7.26456e+00 2.04536e-04 DD step 45544999 load imb.: force 3.1% Step Time Lambda 45545000 910900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21475e+03 1.19750e+04 1.43669e+01 4.65985e+01 -8.90004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38265e+04 -1.50345e+04 -1.22611e+05 3.07671e+04 -9.18436e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -5.68884e+00 1.98525e-04 DD step 45549999 load imb.: force 3.6% Step Time Lambda 45550000 911000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92232e+03 1.18114e+04 2.17643e+01 5.80026e+01 -8.94481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37546e+04 -1.48651e+04 -1.23254e+05 3.03771e+04 -9.28772e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 -1.08629e+01 1.97188e-04 DD step 45554999 load imb.: force 2.2% Step Time Lambda 45555000 911100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06502e+03 1.17819e+04 1.53538e+01 6.18641e+01 -8.89917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43332e+04 -1.49595e+04 -1.23360e+05 3.04733e+04 -9.28870e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 2.48402e+01 2.00924e-04 DD step 45559999 load imb.: force 1.7% Step Time Lambda 45560000 911200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16040e+03 1.18395e+04 2.35515e+01 5.81763e+01 -8.98547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40298e+04 -1.51321e+04 -1.23935e+05 3.03964e+04 -9.35386e+04 Temperature Pressure (bar) Constr. rmsd 2.97706e+02 5.70868e+01 1.93706e-04 DD step 45564999 load imb.: force 1.8% Step Time Lambda 45565000 911300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20988e+03 1.16844e+04 2.25060e+01 6.11584e+01 -8.92239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40665e+04 -1.49215e+04 -1.23234e+05 3.05429e+04 -9.26911e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 -2.44804e+01 1.90303e-04 DD step 45569999 load imb.: force 1.9% Step Time Lambda 45570000 911400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11450e+03 1.19496e+04 1.52220e+01 4.91092e+01 -8.91719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46946e+04 -1.51454e+04 -1.23883e+05 3.06769e+04 -9.32064e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 8.45196e+01 1.90553e-04 DD step 45574999 load imb.: force 3.2% Step Time Lambda 45575000 911500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07366e+03 1.17770e+04 1.27826e+01 7.57413e+01 -8.98028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35679e+04 -1.49613e+04 -1.23393e+05 3.05233e+04 -9.28696e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 6.86725e+00 1.97160e-04 DD step 45579999 load imb.: force 3.2% Step Time Lambda 45580000 911600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05571e+03 1.20604e+04 2.49461e+01 4.19444e+01 -8.91901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43009e+04 -1.51749e+04 -1.23483e+05 3.07545e+04 -9.27285e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 -8.09578e+01 2.02099e-04 DD step 45584999 load imb.: force 2.2% Step Time Lambda 45585000 911700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11421e+03 1.19127e+04 2.70923e+01 4.81183e+01 -8.91707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39007e+04 -1.49737e+04 -1.22943e+05 3.11288e+04 -9.18142e+04 Temperature Pressure (bar) Constr. rmsd 3.04879e+02 -3.81119e+00 2.03733e-04 DD step 45589999 load imb.: force 1.4% Step Time Lambda 45590000 911800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99801e+03 1.20334e+04 1.57537e+01 5.62919e+01 -8.91277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42725e+04 -1.51297e+04 -1.23426e+05 3.09210e+04 -9.25053e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 -1.67993e+01 2.00216e-04 DD step 45594999 load imb.: force 2.9% Step Time Lambda 45595000 911900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95607e+03 1.17859e+04 2.15041e+01 4.00074e+01 -8.95807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38459e+04 -1.49618e+04 -1.23585e+05 3.03609e+04 -9.32240e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 2.83441e+01 1.99087e-04 DD step 45599999 load imb.: force 4.2% Step Time Lambda 45600000 912000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04591e+03 1.19614e+04 1.83884e+01 7.19569e+01 -8.97576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.50523e+04 -1.24208e+05 3.06867e+04 -9.35216e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 7.65978e+01 2.00174e-04 DD step 45604999 load imb.: force 2.5% Step Time Lambda 45605000 912100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11715e+03 1.17597e+04 2.62243e+01 6.73233e+01 -8.88102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41321e+04 -1.50727e+04 -1.23045e+05 3.10036e+04 -9.20409e+04 Temperature Pressure (bar) Constr. rmsd 3.03653e+02 -5.66590e+01 1.94630e-04 DD step 45609999 load imb.: force 3.4% Step Time Lambda 45610000 912200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25506e+03 1.19789e+04 1.12936e+01 5.13187e+01 -8.91361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42567e+04 -1.50355e+04 -1.23132e+05 3.04089e+04 -9.27228e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 4.97674e+00 2.02120e-04 DD step 45614999 load imb.: force 3.5% Step Time Lambda 45615000 912300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96875e+03 1.17750e+04 2.74807e+01 6.35137e+01 -8.94897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40156e+04 -1.49186e+04 -1.23589e+05 3.09560e+04 -9.26331e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 2.90977e+01 1.95383e-04 DD step 45619999 load imb.: force 1.5% Step Time Lambda 45620000 912400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87166e+03 1.19311e+04 2.82068e+01 6.03320e+01 -8.95327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35966e+04 -1.49222e+04 -1.23160e+05 3.11644e+04 -9.19958e+04 Temperature Pressure (bar) Constr. rmsd 3.05227e+02 3.73416e+01 2.08503e-04 DD step 45624999 load imb.: force 2.5% Step Time Lambda 45625000 912500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07542e+03 1.17335e+04 9.77139e+00 6.37261e+01 -8.95969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39192e+04 -1.49003e+04 -1.23534e+05 2.98720e+04 -9.36619e+04 Temperature Pressure (bar) Constr. rmsd 2.92570e+02 -2.01138e+01 1.88324e-04 DD step 45629999 load imb.: force 2.9% Step Time Lambda 45630000 912600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04620e+03 1.19231e+04 1.90045e+01 4.56560e+01 -8.93989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37635e+04 -1.50821e+04 -1.23211e+05 3.06130e+04 -9.25975e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 -8.29605e+01 2.01396e-04 DD step 45634999 load imb.: force 2.9% Step Time Lambda 45635000 912700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11349e+03 1.18947e+04 1.68939e+01 4.77242e+01 -8.95779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39897e+04 -1.50958e+04 -1.23591e+05 3.06743e+04 -9.29163e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -1.18621e+02 1.97668e-04 DD step 45639999 load imb.: force 4.8% Step Time Lambda 45640000 912800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99430e+03 1.18301e+04 2.33635e+01 5.26655e+01 -8.96786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33765e+04 -1.49231e+04 -1.23078e+05 3.12493e+04 -9.18285e+04 Temperature Pressure (bar) Constr. rmsd 3.06060e+02 -9.38480e+01 1.99916e-04 DD step 45644999 load imb.: force 2.0% Step Time Lambda 45645000 912900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89559e+03 1.17987e+04 2.09545e+01 4.36623e+01 -8.91929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37085e+04 -1.48452e+04 -1.22988e+05 2.99752e+04 -9.30125e+04 Temperature Pressure (bar) Constr. rmsd 2.93580e+02 -2.20590e+01 1.94744e-04 DD step 45649999 load imb.: force 3.8% Step Time Lambda 45650000 913000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10167e+03 1.20022e+04 1.86590e+01 6.71470e+01 -8.96755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39966e+04 -1.50552e+04 -1.23538e+05 3.07479e+04 -9.27898e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 4.28899e+01 1.94594e-04 DD step 45654999 load imb.: force 3.8% Step Time Lambda 45655000 913100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14685e+03 1.18657e+04 1.66525e+01 5.06333e+01 -8.94515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.48289e+04 -1.23226e+05 3.05020e+04 -9.27242e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 6.97200e+01 2.11269e-04 DD step 45659999 load imb.: force 3.4% Step Time Lambda 45660000 913200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01341e+03 1.15639e+04 1.28930e+01 6.50757e+01 -8.92955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33743e+04 -1.49032e+04 -1.22918e+05 3.05655e+04 -9.23522e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -8.97871e+00 1.84371e-04 DD step 45664999 load imb.: force 2.5% Step Time Lambda 45665000 913300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12952e+03 1.20264e+04 1.51049e+01 4.25668e+01 -8.92627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44471e+04 -1.50494e+04 -1.23546e+05 3.03665e+04 -9.31791e+04 Temperature Pressure (bar) Constr. rmsd 2.97413e+02 1.98019e+01 1.82012e-04 DD step 45669999 load imb.: force 2.5% Step Time Lambda 45670000 913400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03117e+03 1.17452e+04 1.29674e+01 5.97310e+01 -8.90993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32194e+04 -1.47777e+04 -1.22247e+05 3.11363e+04 -9.11110e+04 Temperature Pressure (bar) Constr. rmsd 3.04952e+02 3.73034e+01 1.97916e-04 DD step 45674999 load imb.: force 3.3% Step Time Lambda 45675000 913500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10817e+03 1.17916e+04 1.23914e+01 5.56989e+01 -8.97870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38159e+04 -1.50643e+04 -1.23699e+05 3.12135e+04 -9.24859e+04 Temperature Pressure (bar) Constr. rmsd 3.05709e+02 5.27941e+01 1.98332e-04 DD step 45679999 load imb.: force 4.9% Step Time Lambda 45680000 913600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89586e+03 1.19685e+04 9.63183e+00 6.38741e+01 -8.89984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46211e+04 -1.49359e+04 -1.23618e+05 3.05400e+04 -9.30775e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -1.58821e+01 1.97836e-04 DD step 45684999 load imb.: force 3.5% Step Time Lambda 45685000 913700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12203e+03 1.17992e+04 1.58417e+01 5.50337e+01 -8.90710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39030e+04 -1.51018e+04 -1.23084e+05 3.04045e+04 -9.26791e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 -5.29013e+01 1.94535e-04 DD step 45689999 load imb.: force 3.6% Step Time Lambda 45690000 913800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02606e+03 1.20106e+04 1.11026e+01 5.84978e+01 -8.94510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45588e+04 -1.50522e+04 -1.23956e+05 3.05308e+04 -9.34249e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 -2.26579e+01 2.04093e-04 DD step 45694999 load imb.: force 2.5% Step Time Lambda 45695000 913900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14659e+03 1.20217e+04 1.02022e+01 5.38108e+01 -8.91433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44380e+04 -1.51614e+04 -1.23510e+05 3.08850e+04 -9.26254e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 -6.08308e+01 2.10665e-04 DD step 45699999 load imb.: force 3.8% Step Time Lambda 45700000 914000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01405e+03 1.17850e+04 2.51308e+01 5.66881e+01 -8.94303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34748e+04 -1.49533e+04 -1.22977e+05 3.08220e+04 -9.21554e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 5.32415e+01 1.99545e-04 DD step 45704999 load imb.: force 4.1% Step Time Lambda 45705000 914100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06995e+03 1.21667e+04 1.26655e+01 6.02371e+01 -8.93809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50839e+04 -1.52079e+04 -1.24363e+05 3.07639e+04 -9.35992e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 2.83340e+01 1.97409e-04 DD step 45709999 load imb.: force 2.1% Step Time Lambda 45710000 914200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96082e+03 1.20492e+04 1.13890e+01 4.59662e+01 -8.88900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.50715e+04 -1.23477e+05 3.08782e+04 -9.25989e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 1.03923e+02 2.00459e-04 Writing checkpoint, step 45713075 at Mon Mar 9 02:19:23 2015 DD step 45714999 load imb.: force 3.0% Step Time Lambda 45715000 914300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23778e+03 1.19574e+04 2.05488e+01 5.65474e+01 -8.92301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42560e+04 -1.51298e+04 -1.23344e+05 3.06967e+04 -9.26468e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 6.26004e+00 2.02316e-04 DD step 45719999 load imb.: force 1.8% Step Time Lambda 45720000 914400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88980e+03 1.20513e+04 1.50566e+01 5.84767e+01 -8.92022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40922e+04 -1.49482e+04 -1.23228e+05 3.07136e+04 -9.25144e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 5.65085e+00 1.95697e-04 DD step 45724999 load imb.: force 2.2% Step Time Lambda 45725000 914500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07894e+03 1.18120e+04 1.72723e+01 8.09821e+01 -8.93561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41368e+04 -1.50962e+04 -1.23600e+05 3.04606e+04 -9.31394e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 -8.55530e+01 1.94544e-04 DD step 45729999 load imb.: force 2.9% Step Time Lambda 45730000 914600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13555e+03 1.17485e+04 1.53675e+01 5.75765e+01 -8.89399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35206e+04 -1.51107e+04 -1.22614e+05 3.04466e+04 -9.21676e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 -4.35757e+01 1.98956e-04 DD step 45734999 load imb.: force 1.9% Step Time Lambda 45735000 914700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00682e+03 1.18353e+04 1.82096e+01 6.13784e+01 -8.95505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43030e+04 -1.50536e+04 -1.23985e+05 3.05593e+04 -9.34260e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 -4.76279e+01 1.94889e-04 DD step 45739999 load imb.: force 3.3% Step Time Lambda 45740000 914800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02368e+03 1.17386e+04 8.74867e+00 6.53426e+01 -8.92346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36802e+04 -1.49270e+04 -1.23005e+05 3.02563e+04 -9.27492e+04 Temperature Pressure (bar) Constr. rmsd 2.96333e+02 -2.41298e+01 2.00208e-04 DD step 45744999 load imb.: force 2.1% Step Time Lambda 45745000 914900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02324e+03 1.19041e+04 1.81340e+01 4.99356e+01 -8.96504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44762e+04 -1.50325e+04 -1.24164e+05 3.07161e+04 -9.34476e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 4.37362e+01 1.99886e-04 DD step 45749999 load imb.: force 1.2% Step Time Lambda 45750000 915000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10204e+03 1.19385e+04 1.11679e+01 5.00414e+01 -8.95263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37719e+04 -1.50557e+04 -1.23252e+05 3.06755e+04 -9.25767e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 8.98549e+00 1.93918e-04 DD step 45754999 load imb.: force 4.3% Step Time Lambda 45755000 915100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02891e+03 1.19257e+04 2.14798e+01 4.60613e+01 -8.96822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42878e+04 -1.49426e+04 -1.23891e+05 3.08448e+04 -9.30458e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 -2.79865e+01 1.89697e-04 DD step 45759999 load imb.: force 3.8% Step Time Lambda 45760000 915200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22911e+03 1.16643e+04 1.56928e+01 7.55009e+01 -8.93829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40672e+04 -1.50017e+04 -1.23467e+05 3.05069e+04 -9.29603e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 -2.21988e+01 1.94741e-04 DD step 45764999 load imb.: force 2.6% Step Time Lambda 45765000 915300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93654e+03 1.19185e+04 1.79902e+01 7.18664e+01 -8.93042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36410e+04 -1.50056e+04 -1.23006e+05 3.06355e+04 -9.23704e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 -1.03542e+01 1.95667e-04 DD step 45769999 load imb.: force 4.9% Step Time Lambda 45770000 915400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88996e+03 1.17695e+04 1.16958e+01 7.79829e+01 -8.92719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38656e+04 -1.48999e+04 -1.23288e+05 3.09894e+04 -9.22990e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 6.49792e+01 1.97677e-04 DD step 45774999 load imb.: force 5.3% Step Time Lambda 45775000 915500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08627e+03 1.18257e+04 1.34208e+01 6.28620e+01 -8.91396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41617e+04 -1.49623e+04 -1.23275e+05 3.08431e+04 -9.24323e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 -1.23856e+02 2.05291e-04 DD step 45779999 load imb.: force 2.5% Step Time Lambda 45780000 915600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25056e+03 1.19368e+04 2.00525e+01 5.40315e+01 -8.90947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44177e+04 -1.52089e+04 -1.23460e+05 3.05018e+04 -9.29580e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 -1.04406e+02 1.86428e-04 DD step 45784999 load imb.: force 4.2% Step Time Lambda 45785000 915700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12769e+03 1.18486e+04 1.46964e+01 6.24233e+01 -8.94909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.50567e+04 -1.23520e+05 3.06029e+04 -9.29170e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -8.01210e+01 2.10968e-04 DD step 45789999 load imb.: force 4.3% Step Time Lambda 45790000 915800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01362e+03 1.18532e+04 2.27069e+01 5.05091e+01 -8.92043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42223e+04 -1.49836e+04 -1.23470e+05 3.05918e+04 -9.28785e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 -1.37526e+01 1.97092e-04 DD step 45794999 load imb.: force 3.0% Step Time Lambda 45795000 915900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91256e+03 1.18186e+04 3.18118e+01 7.36562e+01 -8.94450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35495e+04 -1.49990e+04 -1.23157e+05 3.07630e+04 -9.23940e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 -2.19782e+01 2.02100e-04 DD step 45799999 load imb.: force 3.1% Step Time Lambda 45800000 916000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01398e+03 1.19420e+04 1.58252e+01 6.52071e+01 -8.93971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36499e+04 -1.49474e+04 -1.22958e+05 3.14611e+04 -9.14964e+04 Temperature Pressure (bar) Constr. rmsd 3.08133e+02 -1.01304e+01 2.10683e-04 DD step 45804999 load imb.: force 2.2% Step Time Lambda 45805000 916100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05716e+03 1.19411e+04 2.57725e+01 7.94417e+01 -8.93267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39879e+04 -1.51050e+04 -1.23316e+05 3.08040e+04 -9.25122e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 -1.19698e+02 1.90491e-04 DD step 45809999 load imb.: force 2.5% Step Time Lambda 45810000 916200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07607e+03 1.15023e+04 1.14956e+01 6.52082e+01 -9.00813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33309e+04 -1.48227e+04 -1.23580e+05 3.02998e+04 -9.32801e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 2.05698e+01 1.87068e-04 DD step 45814999 load imb.: force 3.3% Step Time Lambda 45815000 916300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08161e+03 1.17002e+04 2.09593e+01 7.92564e+01 -8.97559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35849e+04 -1.50547e+04 -1.23514e+05 3.06023e+04 -9.29112e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -7.49674e+01 1.90601e-04 DD step 45819999 load imb.: force 1.9% Step Time Lambda 45820000 916400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06723e+03 1.19512e+04 1.74407e+01 6.35464e+01 -8.95919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37557e+04 -1.50326e+04 -1.23281e+05 3.03747e+04 -9.29060e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 -3.45388e+01 1.88658e-04 DD step 45824999 load imb.: force 3.6% Step Time Lambda 45825000 916500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98267e+03 1.17490e+04 4.55875e+00 5.99510e+01 -8.87090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32121e+04 -1.48755e+04 -1.22000e+05 3.06451e+04 -9.13554e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 -1.95198e+01 2.01153e-04 DD step 45829999 load imb.: force 3.4% Step Time Lambda 45830000 916600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28625e+03 1.18215e+04 1.82943e+01 5.89798e+01 -8.97361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44096e+04 -1.51403e+04 -1.24101e+05 3.06695e+04 -9.34315e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 8.79188e+00 1.89760e-04 DD step 45834999 load imb.: force 3.4% Step Time Lambda 45835000 916700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85100e+03 1.19488e+04 2.25709e+01 6.49405e+01 -8.86253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37499e+04 -1.49694e+04 -1.22457e+05 3.09872e+04 -9.14702e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 -7.68431e+00 2.02305e-04 DD step 45839999 load imb.: force 3.7% Step Time Lambda 45840000 916800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02590e+03 1.18643e+04 1.33480e+01 5.45383e+01 -8.92083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40665e+04 -1.49189e+04 -1.23236e+05 3.07450e+04 -9.24907e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 9.33036e+01 1.91269e-04 DD step 45844999 load imb.: force 2.4% Step Time Lambda 45845000 916900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10518e+03 1.19202e+04 1.15022e+01 6.18316e+01 -8.87857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40589e+04 -1.49302e+04 -1.22676e+05 3.03983e+04 -9.22778e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 3.55653e+01 1.86636e-04 DD step 45849999 load imb.: force 1.7% Step Time Lambda 45850000 917000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00002e+03 1.19400e+04 5.59701e+00 6.20651e+01 -8.95108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37325e+04 -1.50412e+04 -1.23277e+05 3.07268e+04 -9.25500e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 8.46181e+00 1.86656e-04 DD step 45854999 load imb.: force 2.9% Step Time Lambda 45855000 917100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95413e+03 1.17650e+04 1.39191e+01 6.56144e+01 -9.03014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38748e+04 -1.49546e+04 -1.24332e+05 3.06897e+04 -9.36425e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -1.07731e+02 2.00002e-04 DD step 45859999 load imb.: force 1.8% Step Time Lambda 45860000 917200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97813e+03 1.19529e+04 1.41694e+01 6.40374e+01 -8.87962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38061e+04 -1.49771e+04 -1.22570e+05 3.13722e+04 -9.11979e+04 Temperature Pressure (bar) Constr. rmsd 3.07263e+02 8.62892e+00 1.96488e-04 DD step 45864999 load imb.: force 1.5% Step Time Lambda 45865000 917300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99587e+03 1.17603e+04 2.20563e+01 5.99946e+01 -8.91158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33672e+04 -1.48999e+04 -1.22545e+05 3.06859e+04 -9.18588e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 -7.12624e+01 1.90461e-04 DD step 45869999 load imb.: force 2.0% Step Time Lambda 45870000 917400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16253e+03 1.17890e+04 1.92935e+01 5.65540e+01 -8.94340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39334e+04 -1.50710e+04 -1.23411e+05 3.05537e+04 -9.28573e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 -9.52806e+01 2.12755e-04 DD step 45874999 load imb.: force 3.1% Step Time Lambda 45875000 917500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03734e+03 1.19760e+04 1.77198e+01 6.03023e+01 -8.98458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40177e+04 -1.50072e+04 -1.23779e+05 3.03327e+04 -9.34466e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 -2.58339e+01 1.92420e-04 DD step 45879999 load imb.: force 3.1% Step Time Lambda 45880000 917600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21244e+03 1.20252e+04 2.21573e+01 5.02978e+01 -8.94152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42536e+04 -1.51533e+04 -1.23512e+05 3.06332e+04 -9.28788e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 -3.81683e+01 1.92352e-04 DD step 45884999 load imb.: force 2.9% Step Time Lambda 45885000 917700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17547e+03 1.18100e+04 2.38513e+01 5.78465e+01 -8.93481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41482e+04 -1.50729e+04 -1.23502e+05 3.06864e+04 -9.28157e+04 Temperature Pressure (bar) Constr. rmsd 3.00546e+02 8.60655e+01 1.91568e-04 DD step 45889999 load imb.: force 4.5% Step Time Lambda 45890000 917800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04241e+03 1.17336e+04 3.31860e+01 5.41119e+01 -8.89714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39349e+04 -1.50879e+04 -1.23131e+05 3.06453e+04 -9.24856e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 7.12499e+00 2.12886e-04 DD step 45894999 load imb.: force 2.8% Step Time Lambda 45895000 917900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10413e+03 1.19348e+04 2.17386e+01 4.79181e+01 -8.94647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.51390e+04 -1.23520e+05 3.07392e+04 -9.27811e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 -7.37096e+01 1.98039e-04 DD step 45899999 load imb.: force 3.5% Step Time Lambda 45900000 918000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94039e+03 1.21245e+04 2.12403e+01 7.41661e+01 -8.86651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49178e+04 -1.52774e+04 -1.23700e+05 3.09496e+04 -9.27504e+04 Temperature Pressure (bar) Constr. rmsd 3.03123e+02 1.26069e+02 2.00570e-04 DD step 45904999 load imb.: force 2.2% Step Time Lambda 45905000 918100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06504e+03 1.20554e+04 1.05980e+01 5.69170e+01 -8.95860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40818e+04 -1.50204e+04 -1.23500e+05 3.07696e+04 -9.27308e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 2.64339e+01 1.98338e-04 DD step 45909999 load imb.: force 4.3% Step Time Lambda 45910000 918200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17589e+03 1.19576e+04 1.65448e+01 5.55618e+01 -8.99511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44629e+04 -1.50898e+04 -1.24298e+05 3.08450e+04 -9.34532e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 -5.97015e+01 2.05327e-04 Writing checkpoint, step 45912425 at Mon Mar 9 02:34:23 2015 DD step 45914999 load imb.: force 4.0% Step Time Lambda 45915000 918300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05596e+03 1.16073e+04 1.63379e+01 8.72607e+01 -8.95074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.50301e+04 -1.23704e+05 3.09165e+04 -9.27874e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 8.64378e+01 2.01807e-04 DD step 45919999 load imb.: force 2.4% Step Time Lambda 45920000 918400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00190e+03 1.21204e+04 1.80047e+01 8.43890e+01 -8.94403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47021e+04 -1.50637e+04 -1.23981e+05 3.04444e+04 -9.35370e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 1.97981e+01 1.93688e-04 DD step 45924999 load imb.: force 1.0% Step Time Lambda 45925000 918500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11059e+03 1.19151e+04 1.17999e+01 5.51388e+01 -8.93248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43102e+04 -1.50428e+04 -1.23585e+05 3.05426e+04 -9.30426e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 -3.13108e+01 1.88894e-04 DD step 45929999 load imb.: force 2.8% Step Time Lambda 45930000 918600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00409e+03 1.16819e+04 1.27537e+01 6.90728e+01 -8.98410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29815e+04 -1.48123e+04 -1.22867e+05 3.07634e+04 -9.21035e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 8.88213e+01 2.03093e-04 DD step 45934999 load imb.: force 3.0% Step Time Lambda 45935000 918700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98484e+03 1.17389e+04 2.53755e+01 5.63688e+01 -8.89627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36463e+04 -1.48802e+04 -1.22684e+05 3.03812e+04 -9.23026e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 -1.01762e+02 2.04517e-04 DD step 45939999 load imb.: force 3.5% Step Time Lambda 45940000 918800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14548e+03 1.17963e+04 1.66337e+01 4.02729e+01 -8.91528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.50202e+04 -1.23547e+05 3.07397e+04 -9.28073e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 1.24730e+02 1.94209e-04 DD step 45944999 load imb.: force 2.2% Step Time Lambda 45945000 918900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16539e+03 1.21112e+04 1.59932e+01 4.80946e+01 -8.93455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43287e+04 -1.51905e+04 -1.23524e+05 3.11058e+04 -9.24182e+04 Temperature Pressure (bar) Constr. rmsd 3.04654e+02 7.33002e+01 2.05576e-04 DD step 45949999 load imb.: force 2.1% Step Time Lambda 45950000 919000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24630e+03 1.20231e+04 1.92243e+01 7.42563e+01 -8.94791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41873e+04 -1.51051e+04 -1.23409e+05 3.08334e+04 -9.25752e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 -5.51058e+00 1.94785e-04 DD step 45954999 load imb.: force 1.7% Step Time Lambda 45955000 919100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86366e+03 1.17365e+04 2.12099e+01 5.83976e+01 -8.87238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38844e+04 -1.49688e+04 -1.22897e+05 3.09435e+04 -9.19537e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 -1.64221e+01 1.95588e-04 DD step 45959999 load imb.: force 2.5% Step Time Lambda 45960000 919200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.18896e+04 3.88874e+01 5.28602e+01 -8.89103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39704e+04 -1.49180e+04 -1.22833e+05 3.07460e+04 -9.20868e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 -3.05599e+00 2.04667e-04 DD step 45964999 load imb.: force 3.7% Step Time Lambda 45965000 919300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98038e+03 1.16385e+04 1.65752e+01 8.61013e+01 -8.93678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.50760e+04 -1.23802e+05 3.02588e+04 -9.35434e+04 Temperature Pressure (bar) Constr. rmsd 2.96358e+02 1.01457e+02 1.97754e-04 DD step 45969999 load imb.: force 3.3% Step Time Lambda 45970000 919400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32966e+03 1.21610e+04 2.03774e+01 4.96993e+01 -8.97047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40543e+04 -1.51627e+04 -1.23361e+05 3.02863e+04 -9.30745e+04 Temperature Pressure (bar) Constr. rmsd 2.96628e+02 4.03854e+01 2.04163e-04 DD step 45974999 load imb.: force 2.6% Step Time Lambda 45975000 919500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95656e+03 1.17486e+04 2.58453e+01 7.84701e+01 -8.92024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37606e+04 -1.49368e+04 -1.23090e+05 3.08229e+04 -9.22674e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 -1.26893e+01 1.98728e-04 DD step 45979999 load imb.: force 2.8% Step Time Lambda 45980000 919600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21952e+03 1.19231e+04 1.54331e+01 7.37353e+01 -8.90759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40191e+04 -1.50130e+04 -1.22876e+05 3.05407e+04 -9.23356e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 8.49432e+01 2.04242e-04 DD step 45984999 load imb.: force 3.9% Step Time Lambda 45985000 919700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98504e+03 1.19292e+04 8.41525e+00 4.79709e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39563e+04 -1.50136e+04 -1.23231e+05 3.11354e+04 -9.20957e+04 Temperature Pressure (bar) Constr. rmsd 3.04943e+02 2.52932e+01 2.11029e-04 DD step 45989999 load imb.: force 2.5% Step Time Lambda 45990000 919800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95322e+03 1.20978e+04 1.77208e+01 5.77054e+01 -8.90579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44564e+04 -1.50851e+04 -1.23473e+05 3.05580e+04 -9.29151e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -4.12559e+01 2.00897e-04 DD step 45994999 load imb.: force 3.2% Step Time Lambda 45995000 919900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31890e+03 1.20396e+04 2.10008e+01 6.66324e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39030e+04 -1.50525e+04 -1.22627e+05 3.11118e+04 -9.15154e+04 Temperature Pressure (bar) Constr. rmsd 3.04712e+02 -1.88806e+01 1.92832e-04 DD step 45999999 load imb.: force 3.1% Step Time Lambda 46000000 920000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05730e+03 1.21018e+04 1.73996e+01 5.95338e+01 -8.91037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41123e+04 -1.50797e+04 -1.23060e+05 3.10019e+04 -9.20578e+04 Temperature Pressure (bar) Constr. rmsd 3.03636e+02 -1.58989e+01 1.97599e-04 DD step 46004999 load imb.: force 3.5% Step Time Lambda 46005000 920100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16405e+03 1.19052e+04 1.53607e+01 4.45868e+01 -8.95419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39559e+04 -1.50840e+04 -1.23453e+05 3.00615e+04 -9.33910e+04 Temperature Pressure (bar) Constr. rmsd 2.94426e+02 -4.17500e+01 1.83514e-04 DD step 46009999 load imb.: force 1.6% Step Time Lambda 46010000 920200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02181e+03 1.19216e+04 1.95162e+01 5.93248e+01 -8.86207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43665e+04 -1.49381e+04 -1.22903e+05 3.02834e+04 -9.26197e+04 Temperature Pressure (bar) Constr. rmsd 2.96599e+02 -1.01193e+01 2.00193e-04 DD step 46014999 load imb.: force 3.5% Step Time Lambda 46015000 920300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08321e+03 1.17725e+04 1.35802e+01 6.65606e+01 -8.94803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33374e+04 -1.50055e+04 -1.22887e+05 3.04399e+04 -9.24475e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 -4.52186e+01 1.91507e-04 DD step 46019999 load imb.: force 2.3% Step Time Lambda 46020000 920400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05438e+03 1.18075e+04 1.41348e+01 6.67323e+01 -8.88501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37645e+04 -1.48351e+04 -1.22507e+05 3.03339e+04 -9.21731e+04 Temperature Pressure (bar) Constr. rmsd 2.97093e+02 9.21526e+01 1.91545e-04 DD step 46024999 load imb.: force 2.2% Step Time Lambda 46025000 920500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07950e+03 1.19121e+04 1.85706e+01 7.55759e+01 -8.89494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41799e+04 -1.50274e+04 -1.23071e+05 3.00900e+04 -9.29810e+04 Temperature Pressure (bar) Constr. rmsd 2.94705e+02 9.44592e+00 2.03849e-04 DD step 46029999 load imb.: force 2.3% Step Time Lambda 46030000 920600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09632e+03 1.19333e+04 1.78809e+01 8.75367e+01 -8.96711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38041e+04 -1.50177e+04 -1.23358e+05 3.08466e+04 -9.25113e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 1.69119e+01 2.02137e-04 DD step 46034999 load imb.: force 2.3% Step Time Lambda 46035000 920700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04320e+03 1.18925e+04 1.88058e+01 4.17121e+01 -8.93945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36073e+04 -1.51450e+04 -1.23151e+05 3.04668e+04 -9.26838e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 -3.28761e+01 2.12361e-04 DD step 46039999 load imb.: force 3.7% Step Time Lambda 46040000 920800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94938e+03 1.18093e+04 1.24996e+01 7.29021e+01 -8.96623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38398e+04 -1.49075e+04 -1.23566e+05 3.12480e+04 -9.23176e+04 Temperature Pressure (bar) Constr. rmsd 3.06046e+02 1.77332e+01 1.86908e-04 DD step 46044999 load imb.: force 2.6% Step Time Lambda 46045000 920900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89561e+03 1.20429e+04 1.33252e+01 6.34809e+01 -8.87584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.51400e+04 -1.23104e+05 3.05054e+04 -9.25982e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -4.22361e+01 2.03037e-04 DD step 46049999 load imb.: force 2.5% Step Time Lambda 46050000 921000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06606e+03 1.17619e+04 2.05347e+01 4.90585e+01 -8.90684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36674e+04 -1.50099e+04 -1.22848e+05 3.05885e+04 -9.22596e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -5.59261e+01 1.96035e-04 DD step 46054999 load imb.: force 3.4% Step Time Lambda 46055000 921100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17436e+03 1.17879e+04 3.00709e+01 4.00782e+01 -9.00105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36909e+04 -1.50542e+04 -1.23723e+05 3.05666e+04 -9.31567e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 -8.44109e+01 1.92381e-04 DD step 46059999 load imb.: force 4.1% Step Time Lambda 46060000 921200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20232e+03 1.19037e+04 2.16658e+01 6.87130e+01 -8.92896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40135e+04 -1.50631e+04 -1.23170e+05 3.11207e+04 -9.20490e+04 Temperature Pressure (bar) Constr. rmsd 3.04800e+02 8.54711e+01 1.96895e-04 DD step 46064999 load imb.: force 2.0% Step Time Lambda 46065000 921300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09617e+03 1.19970e+04 1.97740e+01 6.32787e+01 -8.88663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44660e+04 -1.48925e+04 -1.23049e+05 3.10726e+04 -9.19760e+04 Temperature Pressure (bar) Constr. rmsd 3.04328e+02 -1.00764e+02 2.07645e-04 DD step 46069999 load imb.: force 4.2% Step Time Lambda 46070000 921400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06424e+03 1.18715e+04 1.51974e+01 6.36060e+01 -8.92668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45052e+04 -1.50038e+04 -1.23761e+05 3.07777e+04 -9.29836e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 6.36711e+01 1.95505e-04 DD step 46074999 load imb.: force 2.0% Step Time Lambda 46075000 921500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22829e+03 1.20916e+04 2.54526e+01 7.85734e+01 -8.93917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43280e+04 -1.50580e+04 -1.23354e+05 3.04547e+04 -9.28991e+04 Temperature Pressure (bar) Constr. rmsd 2.98276e+02 5.47533e+01 2.06559e-04 DD step 46079999 load imb.: force 4.1% Step Time Lambda 46080000 921600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07303e+03 1.18386e+04 9.68555e+00 5.59998e+01 -9.01304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32278e+04 -1.50212e+04 -1.23402e+05 3.06061e+04 -9.27960e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 1.80490e+01 2.05217e-04 DD step 46084999 load imb.: force 2.1% Step Time Lambda 46085000 921700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11260e+03 1.22241e+04 1.84752e+01 7.06385e+01 -8.95426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40833e+04 -1.51757e+04 -1.23376e+05 3.08397e+04 -9.25360e+04 Temperature Pressure (bar) Constr. rmsd 3.02047e+02 -5.96610e+00 2.01226e-04 DD step 46089999 load imb.: force 1.7% Step Time Lambda 46090000 921800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21542e+03 1.16971e+04 1.45571e+01 6.47070e+01 -8.90458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34441e+04 -1.49103e+04 -1.22408e+05 3.10385e+04 -9.13699e+04 Temperature Pressure (bar) Constr. rmsd 3.03995e+02 -1.38402e+02 1.99719e-04 DD step 46094999 load imb.: force 3.3% Step Time Lambda 46095000 921900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93636e+03 1.17435e+04 2.30864e+01 5.37935e+01 -8.91563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37805e+04 -1.48800e+04 -1.23060e+05 3.03970e+04 -9.26630e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 4.31497e+01 1.92892e-04 DD step 46099999 load imb.: force 2.6% Step Time Lambda 46100000 922000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05550e+03 1.20497e+04 2.53523e+01 6.18053e+01 -8.90964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42851e+04 -1.49984e+04 -1.23188e+05 3.09350e+04 -9.22525e+04 Temperature Pressure (bar) Constr. rmsd 3.02981e+02 -8.06139e+00 1.99780e-04 DD step 46104999 load imb.: force 2.6% Step Time Lambda 46105000 922100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97644e+03 1.18441e+04 1.32664e+01 4.06599e+01 -8.90548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41949e+04 -1.50730e+04 -1.23448e+05 3.04159e+04 -9.30324e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 -1.52838e+01 1.91802e-04 DD step 46109999 load imb.: force 4.3% Step Time Lambda 46110000 922200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18869e+03 1.19003e+04 2.23327e+01 4.46735e+01 -8.93033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37301e+04 -1.50407e+04 -1.22918e+05 3.06784e+04 -9.22397e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 -7.13294e+00 1.85683e-04 Writing checkpoint, step 46111885 at Mon Mar 9 02:49:23 2015 DD step 46114999 load imb.: force 4.4% Step Time Lambda 46115000 922300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31438e+03 1.20376e+04 1.81015e+01 8.20978e+01 -8.92348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43281e+04 -1.51710e+04 -1.23282e+05 3.09628e+04 -9.23189e+04 Temperature Pressure (bar) Constr. rmsd 3.03253e+02 1.20335e+01 2.10367e-04 DD step 46119999 load imb.: force 2.4% Step Time Lambda 46120000 922400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27033e+03 1.18705e+04 1.60618e+01 4.75241e+01 -8.93272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33475e+04 -1.49117e+04 -1.22382e+05 3.04670e+04 -9.19150e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 7.38480e+01 2.06459e-04 DD step 46124999 load imb.: force 3.6% Step Time Lambda 46125000 922500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97861e+03 1.17710e+04 2.63718e+01 5.10185e+01 -8.97964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41645e+04 -1.49932e+04 -1.24127e+05 3.10733e+04 -9.30539e+04 Temperature Pressure (bar) Constr. rmsd 3.04335e+02 3.38037e+01 1.92706e-04 DD step 46129999 load imb.: force 1.7% Step Time Lambda 46130000 922600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99824e+03 1.17348e+04 1.79075e+01 5.55003e+01 -8.96080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31925e+04 -1.49605e+04 -1.22955e+05 3.05284e+04 -9.24262e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 9.16329e+01 1.92044e-04 DD step 46134999 load imb.: force 2.8% Step Time Lambda 46135000 922700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05700e+03 1.19645e+04 1.31035e+01 6.22194e+01 -8.95590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39354e+04 -1.49703e+04 -1.23368e+05 3.07600e+04 -9.26078e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 -4.56492e+01 1.89732e-04 DD step 46139999 load imb.: force 1.7% Step Time Lambda 46140000 922800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82967e+03 1.16916e+04 1.35109e+01 6.26068e+01 -8.86120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40500e+04 -1.48505e+04 -1.22915e+05 3.01628e+04 -9.27523e+04 Temperature Pressure (bar) Constr. rmsd 2.95418e+02 3.45396e+01 1.93726e-04 DD step 46144999 load imb.: force 4.1% Step Time Lambda 46145000 922900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91519e+03 1.18779e+04 1.72662e+01 6.57680e+01 -8.90317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38455e+04 -1.49363e+04 -1.22937e+05 3.05386e+04 -9.23986e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 -2.07905e+01 2.04070e-04 DD step 46149999 load imb.: force 1.9% Step Time Lambda 46150000 923000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96071e+03 1.20150e+04 2.56125e+01 5.37433e+01 -8.94673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43377e+04 -1.51573e+04 -1.23907e+05 3.10053e+04 -9.29019e+04 Temperature Pressure (bar) Constr. rmsd 3.03669e+02 8.34655e+01 2.05401e-04 DD step 46154999 load imb.: force 2.5% Step Time Lambda 46155000 923100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03338e+03 1.18679e+04 8.62692e+00 9.00291e+01 -8.96271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31862e+04 -1.49539e+04 -1.22767e+05 3.07716e+04 -9.19956e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 -4.29901e+01 1.95268e-04 DD step 46159999 load imb.: force 2.4% Step Time Lambda 46160000 923200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97041e+03 1.17705e+04 1.69365e+01 4.90465e+01 -8.95798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36499e+04 -1.49323e+04 -1.23355e+05 3.07713e+04 -9.25837e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 5.19367e+01 1.88105e-04 DD step 46164999 load imb.: force 3.8% Step Time Lambda 46165000 923300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92134e+03 1.18232e+04 1.73203e+01 6.40674e+01 -8.98620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38616e+04 -1.49438e+04 -1.23842e+05 3.07788e+04 -9.30628e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 7.85446e+00 2.01784e-04 DD step 46169999 load imb.: force 4.7% Step Time Lambda 46170000 923400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90320e+03 1.18074e+04 2.74512e+01 5.02612e+01 -8.87688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38406e+04 -1.48429e+04 -1.22664e+05 3.09280e+04 -9.17359e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 7.92309e+00 2.03276e-04 DD step 46174999 load imb.: force 3.3% Step Time Lambda 46175000 923500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00612e+03 1.17665e+04 1.71338e+01 6.32749e+01 -8.92605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33799e+04 -1.48333e+04 -1.22621e+05 3.07843e+04 -9.18363e+04 Temperature Pressure (bar) Constr. rmsd 3.01505e+02 -1.12179e+01 1.89004e-04 DD step 46179999 load imb.: force 1.6% Step Time Lambda 46180000 923600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20337e+03 1.18688e+04 2.77902e+01 5.52878e+01 -8.89667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36409e+04 -1.50298e+04 -1.22482e+05 3.11656e+04 -9.13165e+04 Temperature Pressure (bar) Constr. rmsd 3.05239e+02 -2.49791e+01 1.99454e-04 DD step 46184999 load imb.: force 3.6% Step Time Lambda 46185000 923700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93303e+03 1.16929e+04 8.97210e+00 5.08855e+01 -8.90789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34512e+04 -1.49025e+04 -1.22747e+05 3.12191e+04 -9.15278e+04 Temperature Pressure (bar) Constr. rmsd 3.05763e+02 5.46560e+01 1.91054e-04 DD step 46189999 load imb.: force 4.3% Step Time Lambda 46190000 923800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02512e+03 1.16719e+04 1.71238e+01 4.60694e+01 -8.91305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38766e+04 -1.50692e+04 -1.23316e+05 3.02625e+04 -9.30536e+04 Temperature Pressure (bar) Constr. rmsd 2.96394e+02 -1.78587e+01 1.85655e-04 DD step 46194999 load imb.: force 2.7% Step Time Lambda 46195000 923900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10375e+03 1.19637e+04 1.28602e+01 5.03068e+01 -8.95658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41656e+04 -1.49723e+04 -1.23573e+05 3.05781e+04 -9.29948e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 -5.43307e+01 2.02093e-04 DD step 46199999 load imb.: force 3.8% Step Time Lambda 46200000 924000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15475e+03 1.16558e+04 1.61371e+01 7.04195e+01 -8.92674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34926e+04 -1.50107e+04 -1.22874e+05 3.06052e+04 -9.22683e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 4.02130e+01 1.86785e-04 DD step 46204999 load imb.: force 3.1% Step Time Lambda 46205000 924100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93969e+03 1.17425e+04 1.86272e+01 5.58589e+01 -8.92129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34589e+04 -1.48809e+04 -1.22796e+05 3.04839e+04 -9.23120e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 2.99885e+01 2.03402e-04 DD step 46209999 load imb.: force 4.5% Step Time Lambda 46210000 924200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19661e+03 1.18743e+04 8.51890e+00 5.01455e+01 -8.91634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42340e+04 -1.49511e+04 -1.23219e+05 3.06654e+04 -9.25536e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 4.20573e+01 2.02148e-04 DD step 46214999 load imb.: force 2.4% Step Time Lambda 46215000 924300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15027e+03 1.21182e+04 2.50780e+01 5.68121e+01 -8.88213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41004e+04 -1.50939e+04 -1.22665e+05 3.10037e+04 -9.16615e+04 Temperature Pressure (bar) Constr. rmsd 3.03654e+02 2.97573e+01 1.98839e-04 DD step 46219999 load imb.: force 3.5% Step Time Lambda 46220000 924400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03642e+03 1.19864e+04 1.22987e+01 6.28564e+01 -8.94941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37147e+04 -1.50318e+04 -1.23143e+05 3.05938e+04 -9.25488e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 5.09296e+01 1.97511e-04 DD step 46224999 load imb.: force 4.3% Step Time Lambda 46225000 924500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90347e+03 1.19792e+04 2.19799e+01 4.07520e+01 -8.94819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36085e+04 -1.50364e+04 -1.23181e+05 3.09034e+04 -9.22780e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 -7.74552e+01 2.02221e-04 DD step 46229999 load imb.: force 4.1% Step Time Lambda 46230000 924600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97640e+03 1.20648e+04 1.80221e+01 5.26613e+01 -8.94564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.51396e+04 -1.23719e+05 3.10683e+04 -9.26510e+04 Temperature Pressure (bar) Constr. rmsd 3.04286e+02 -1.59011e+01 1.97057e-04 DD step 46234999 load imb.: force 4.7% Step Time Lambda 46235000 924700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15389e+03 1.19061e+04 2.09909e+01 8.78030e+01 -8.98971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37745e+04 -1.50097e+04 -1.23513e+05 3.04924e+04 -9.30201e+04 Temperature Pressure (bar) Constr. rmsd 2.98646e+02 -3.86770e+01 1.90247e-04 DD step 46239999 load imb.: force 2.8% Step Time Lambda 46240000 924800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03640e+03 1.17410e+04 1.80946e+01 6.26434e+01 -8.95216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37011e+04 -1.47790e+04 -1.23144e+05 3.09054e+04 -9.22382e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 8.53458e+01 1.99442e-04 DD step 46244999 load imb.: force 4.6% Step Time Lambda 46245000 924900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09160e+03 1.17469e+04 9.76229e+00 4.68109e+01 -8.90739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37883e+04 -1.50731e+04 -1.23040e+05 3.05905e+04 -9.24498e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 1.65733e+01 1.90450e-04 DD step 46249999 load imb.: force 2.9% Step Time Lambda 46250000 925000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00852e+03 1.18561e+04 1.62169e+01 6.29314e+01 -8.90786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39729e+04 -1.49944e+04 -1.23102e+05 3.04198e+04 -9.26823e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 1.17562e+01 1.93737e-04 DD step 46254999 load imb.: force 1.7% Step Time Lambda 46255000 925100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04647e+03 1.18865e+04 2.41581e+01 5.52637e+01 -8.94302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.49973e+04 -1.23421e+05 3.04742e+04 -9.29470e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 -3.12644e+01 1.97718e-04 DD step 46259999 load imb.: force 6.0% Step Time Lambda 46260000 925200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13973e+03 1.19044e+04 2.35393e+01 3.80412e+01 -8.95356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39674e+04 -1.51186e+04 -1.23516e+05 3.03505e+04 -9.31654e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 -9.57510e-01 2.03604e-04 DD step 46264999 load imb.: force 1.6% Step Time Lambda 46265000 925300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99897e+03 1.17216e+04 1.92594e+01 3.64231e+01 -8.91984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39398e+04 -1.49328e+04 -1.23295e+05 3.04609e+04 -9.28339e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 7.89359e+01 1.88232e-04 DD step 46269999 load imb.: force 2.7% Step Time Lambda 46270000 925400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16965e+03 1.19941e+04 1.73050e+01 6.24508e+01 -8.98255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39296e+04 -1.51306e+04 -1.23642e+05 3.09628e+04 -9.26794e+04 Temperature Pressure (bar) Constr. rmsd 3.03254e+02 -2.62242e+01 1.96019e-04 DD step 46274999 load imb.: force 2.1% Step Time Lambda 46275000 925500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14828e+03 1.20293e+04 2.85840e+01 4.91253e+01 -8.91948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42419e+04 -1.50934e+04 -1.23275e+05 3.06678e+04 -9.26070e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 2.07192e+01 2.06505e-04 DD step 46279999 load imb.: force 3.1% Step Time Lambda 46280000 925600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08309e+03 1.19227e+04 3.91447e+01 5.81715e+01 -8.94539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37229e+04 -1.50727e+04 -1.23146e+05 3.02782e+04 -9.28683e+04 Temperature Pressure (bar) Constr. rmsd 2.96548e+02 5.55278e+01 1.90577e-04 DD step 46284999 load imb.: force 2.1% Step Time Lambda 46285000 925700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22316e+03 1.18083e+04 1.72818e+01 6.26744e+01 -8.99793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38876e+04 -1.52150e+04 -1.23971e+05 3.04686e+04 -9.35019e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 2.28467e+01 1.86362e-04 DD step 46289999 load imb.: force 3.5% Step Time Lambda 46290000 925800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15030e+03 1.20206e+04 1.03024e+01 6.70066e+01 -8.88427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.51138e+04 -1.22874e+05 3.10151e+04 -9.18584e+04 Temperature Pressure (bar) Constr. rmsd 3.03765e+02 2.36763e+01 1.98867e-04 DD step 46294999 load imb.: force 4.6% Step Time Lambda 46295000 925900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88397e+03 1.19641e+04 1.41956e+01 4.32381e+01 -8.86728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41727e+04 -1.51088e+04 -1.23049e+05 3.12227e+04 -9.18261e+04 Temperature Pressure (bar) Constr. rmsd 3.05798e+02 3.69567e+01 1.97860e-04 DD step 46299999 load imb.: force 3.4% Step Time Lambda 46300000 926000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12983e+03 1.18019e+04 1.46280e+01 5.43837e+01 -8.90694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38867e+04 -1.50030e+04 -1.22958e+05 3.02479e+04 -9.27105e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 3.42955e+01 1.96452e-04 DD step 46304999 load imb.: force 3.8% Step Time Lambda 46305000 926100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10976e+03 1.15730e+04 1.86559e+01 7.13025e+01 -8.97824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41881e+04 -1.50724e+04 -1.24270e+05 3.04825e+04 -9.37877e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 1.20042e+02 1.95627e-04 DD step 46309999 load imb.: force 3.2% Step Time Lambda 46310000 926200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21379e+03 1.21008e+04 2.30600e+01 7.01700e+01 -8.97528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44808e+04 -1.52827e+04 -1.24108e+05 3.12871e+04 -9.28213e+04 Temperature Pressure (bar) Constr. rmsd 3.06430e+02 -5.55593e-01 2.09041e-04 Writing checkpoint, step 46310970 at Mon Mar 9 03:04:23 2015 DD step 46314999 load imb.: force 3.0% Step Time Lambda 46315000 926300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13961e+03 1.20635e+04 2.25510e+01 6.28582e+01 -8.95361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42513e+04 -1.51799e+04 -1.23679e+05 3.04903e+04 -9.31885e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 -4.38211e+01 1.87305e-04 DD step 46319999 load imb.: force 4.0% Step Time Lambda 46320000 926400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89604e+03 1.18019e+04 2.83889e+01 5.36609e+01 -8.95522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39099e+04 -1.49340e+04 -1.23616e+05 3.10158e+04 -9.26003e+04 Temperature Pressure (bar) Constr. rmsd 3.03772e+02 -4.88467e+01 2.00930e-04 DD step 46324999 load imb.: force 2.9% Step Time Lambda 46325000 926500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05407e+03 1.19414e+04 1.53542e+01 5.93866e+01 -8.94681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48078e+04 -1.52112e+04 -1.24417e+05 3.07507e+04 -9.36662e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 -2.51017e+01 1.93598e-04 DD step 46329999 load imb.: force 3.5% Step Time Lambda 46330000 926600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04660e+03 1.19539e+04 1.15937e+01 5.33676e+01 -8.95026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37199e+04 -1.50818e+04 -1.23239e+05 3.03519e+04 -9.28869e+04 Temperature Pressure (bar) Constr. rmsd 2.97270e+02 -8.44028e+01 1.99848e-04 DD step 46334999 load imb.: force 2.3% Step Time Lambda 46335000 926700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07187e+03 1.21458e+04 1.57025e+01 7.29078e+01 -8.93416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41771e+04 -1.51257e+04 -1.23338e+05 3.02237e+04 -9.31145e+04 Temperature Pressure (bar) Constr. rmsd 2.96014e+02 2.66949e+01 2.08547e-04 DD step 46339999 load imb.: force 1.6% Step Time Lambda 46340000 926800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02140e+03 1.18810e+04 2.32778e+01 4.31707e+01 -8.92328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.49984e+04 -1.23472e+05 3.05648e+04 -9.29071e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 9.41357e+01 1.88330e-04 DD step 46344999 load imb.: force 3.9% Step Time Lambda 46345000 926900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18201e+03 1.17977e+04 1.69930e+01 7.79992e+01 -8.94436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39467e+04 -1.51024e+04 -1.23418e+05 3.01820e+04 -9.32361e+04 Temperature Pressure (bar) Constr. rmsd 2.95606e+02 -6.65685e+01 2.02703e-04 DD step 46349999 load imb.: force 3.2% Step Time Lambda 46350000 927000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99674e+03 1.18323e+04 4.56725e+01 6.68885e+01 -8.94793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38394e+04 -1.50615e+04 -1.23439e+05 3.06406e+04 -9.27980e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 6.32034e+01 1.96902e-04 DD step 46354999 load imb.: force 3.7% Step Time Lambda 46355000 927100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13481e+03 1.19808e+04 2.34244e+01 5.66768e+01 -8.97529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40136e+04 -1.51378e+04 -1.23709e+05 3.10756e+04 -9.26330e+04 Temperature Pressure (bar) Constr. rmsd 3.04357e+02 9.38136e+01 2.07057e-04 DD step 46359999 load imb.: force 2.8% Step Time Lambda 46360000 927200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11194e+03 1.21280e+04 1.91557e+01 5.63110e+01 -8.93817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46457e+04 -1.51949e+04 -1.23907e+05 3.01890e+04 -9.37178e+04 Temperature Pressure (bar) Constr. rmsd 2.95675e+02 5.88855e+00 1.95046e-04 DD step 46364999 load imb.: force 2.2% Step Time Lambda 46365000 927300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16170e+03 1.21242e+04 2.98422e+01 3.28679e+01 -8.92218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42906e+04 -1.51513e+04 -1.23315e+05 3.04456e+04 -9.28695e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 9.95249e+01 1.95217e-04 DD step 46369999 load imb.: force 2.2% Step Time Lambda 46370000 927400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07423e+03 1.19933e+04 4.01624e+01 7.01360e+01 -8.99543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41480e+04 -1.52005e+04 -1.24125e+05 3.04245e+04 -9.37005e+04 Temperature Pressure (bar) Constr. rmsd 2.97981e+02 -2.08986e+00 1.98349e-04 DD step 46374999 load imb.: force 2.4% Step Time Lambda 46375000 927500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98201e+03 1.19405e+04 1.70879e+01 7.84726e+01 -8.93800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39834e+04 -1.49438e+04 -1.23289e+05 2.99494e+04 -9.33397e+04 Temperature Pressure (bar) Constr. rmsd 2.93328e+02 -3.33015e+01 1.92384e-04 DD step 46379999 load imb.: force 1.9% Step Time Lambda 46380000 927600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09991e+03 1.20640e+04 1.64444e+01 6.07642e+01 -8.90064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40407e+04 -1.50536e+04 -1.22860e+05 3.11282e+04 -9.17315e+04 Temperature Pressure (bar) Constr. rmsd 3.04873e+02 4.19136e+01 1.91306e-04 DD step 46384999 load imb.: force 6.3% Step Time Lambda 46385000 927700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09207e+03 1.19926e+04 3.17292e+01 3.86795e+01 -8.92788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39168e+04 -1.50203e+04 -1.23061e+05 3.07622e+04 -9.22986e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 2.58583e+01 1.91450e-04 DD step 46389999 load imb.: force 3.6% Step Time Lambda 46390000 927800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93709e+03 1.19053e+04 2.36156e+01 6.46913e+01 -8.95112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38958e+04 -1.50651e+04 -1.23541e+05 3.05658e+04 -9.29757e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 2.22760e+01 1.95143e-04 DD step 46394999 load imb.: force 2.8% Step Time Lambda 46395000 927900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00608e+03 1.17706e+04 1.42267e+01 3.79780e+01 -8.93997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40202e+04 -1.49564e+04 -1.23547e+05 3.03336e+04 -9.32138e+04 Temperature Pressure (bar) Constr. rmsd 2.97091e+02 3.42286e+01 2.01632e-04 DD step 46399999 load imb.: force 1.9% Step Time Lambda 46400000 928000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02179e+03 1.20065e+04 2.04374e+01 7.23776e+01 -8.91345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35315e+04 -1.49518e+04 -1.22497e+05 3.02878e+04 -9.22090e+04 Temperature Pressure (bar) Constr. rmsd 2.96642e+02 -4.09363e+01 1.98327e-04 DD step 46404999 load imb.: force 4.0% Step Time Lambda 46405000 928100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10481e+03 1.18862e+04 1.98031e+01 5.36598e+01 -8.97116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34577e+04 -1.50679e+04 -1.23173e+05 3.09691e+04 -9.22036e+04 Temperature Pressure (bar) Constr. rmsd 3.03314e+02 -3.12615e+01 1.97915e-04 DD step 46409999 load imb.: force 2.0% Step Time Lambda 46410000 928200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03053e+03 1.18842e+04 6.26005e+00 6.14125e+01 -8.89181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.50449e+04 -1.22734e+05 3.06346e+04 -9.20994e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 -1.02415e+02 1.92254e-04 DD step 46414999 load imb.: force 3.3% Step Time Lambda 46415000 928300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94848e+03 1.19052e+04 1.61943e+01 7.22420e+01 -8.88510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48570e+04 -1.49903e+04 -1.23756e+05 3.06422e+04 -9.31140e+04 Temperature Pressure (bar) Constr. rmsd 3.00113e+02 1.06599e+02 1.99000e-04 DD step 46419999 load imb.: force 2.5% Step Time Lambda 46420000 928400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09914e+03 1.20166e+04 1.39367e+01 5.06097e+01 -8.92903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41605e+04 -1.51374e+04 -1.23408e+05 3.07654e+04 -9.26426e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 5.36192e+01 1.94176e-04 DD step 46424999 load imb.: force 2.7% Step Time Lambda 46425000 928500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96102e+03 1.20197e+04 1.46144e+01 7.11408e+01 -8.93095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43960e+04 -1.50742e+04 -1.23713e+05 3.02705e+04 -9.34429e+04 Temperature Pressure (bar) Constr. rmsd 2.96472e+02 4.58387e+01 1.95129e-04 DD step 46429999 load imb.: force 4.2% Step Time Lambda 46430000 928600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99835e+03 1.19589e+04 2.38042e+01 3.43855e+01 -8.94296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43385e+04 -1.50964e+04 -1.23849e+05 3.05031e+04 -9.33460e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 -2.60781e-01 1.96519e-04 DD step 46434999 load imb.: force 3.4% Step Time Lambda 46435000 928700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19325e+03 1.21754e+04 1.15565e+01 5.59312e+01 -8.89085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40542e+04 -1.53188e+04 -1.22845e+05 3.05478e+04 -9.22976e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 3.37123e+01 2.08118e-04 DD step 46439999 load imb.: force 5.2% Step Time Lambda 46440000 928800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17314e+03 1.15715e+04 1.05831e+01 5.73603e+01 -8.94143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32344e+04 -1.48488e+04 -1.22685e+05 3.09397e+04 -9.17453e+04 Temperature Pressure (bar) Constr. rmsd 3.03027e+02 -6.73994e+00 1.92174e-04 DD step 46444999 load imb.: force 3.1% Step Time Lambda 46445000 928900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04739e+03 1.16585e+04 2.45546e+01 5.85614e+01 -8.96378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38801e+04 -1.49055e+04 -1.23634e+05 3.05041e+04 -9.31303e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -5.32458e+01 1.89623e-04 DD step 46449999 load imb.: force 5.3% Step Time Lambda 46450000 929000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94887e+03 1.19394e+04 2.07264e+01 5.25275e+01 -8.94354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42774e+04 -1.48709e+04 -1.23622e+05 3.11708e+04 -9.24514e+04 Temperature Pressure (bar) Constr. rmsd 3.05290e+02 -6.08912e-01 2.00435e-04 DD step 46454999 load imb.: force 2.7% Step Time Lambda 46455000 929100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11750e+03 1.18044e+04 5.69937e+00 6.51711e+01 -8.92501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40997e+04 -1.50111e+04 -1.23368e+05 3.10916e+04 -9.22766e+04 Temperature Pressure (bar) Constr. rmsd 3.04515e+02 3.14642e+01 2.10747e-04 DD step 46459999 load imb.: force 4.1% Step Time Lambda 46460000 929200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92839e+03 1.19562e+04 1.56093e+01 4.35764e+01 -8.89072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40476e+04 -1.50808e+04 -1.23092e+05 3.05802e+04 -9.25116e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 6.56151e+01 1.97864e-04 DD step 46464999 load imb.: force 2.9% Step Time Lambda 46465000 929300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04566e+03 1.17044e+04 2.25225e+01 4.90241e+01 -8.91821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33835e+04 -1.49769e+04 -1.22721e+05 3.07712e+04 -9.19497e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 -3.15004e+01 1.94016e-04 DD step 46469999 load imb.: force 1.7% Step Time Lambda 46470000 929400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95349e+03 1.17840e+04 1.98025e+01 7.17632e+01 -8.92430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36552e+04 -1.49106e+04 -1.22980e+05 3.08789e+04 -9.21008e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 1.80782e+01 1.93500e-04 DD step 46474999 load imb.: force 3.4% Step Time Lambda 46475000 929500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05086e+03 1.19090e+04 1.80996e+01 5.92505e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41323e+04 -1.50548e+04 -1.23342e+05 3.05190e+04 -9.28231e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 -5.86110e+01 1.99485e-04 DD step 46479999 load imb.: force 2.3% Step Time Lambda 46480000 929600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89684e+03 1.18336e+04 2.52556e+01 5.88699e+01 -8.94994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40780e+04 -1.50248e+04 -1.23788e+05 3.05768e+04 -9.32108e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 3.62734e+01 1.94338e-04 DD step 46484999 load imb.: force 4.9% Step Time Lambda 46485000 929700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05127e+03 1.19987e+04 3.10418e+01 8.31520e+01 -8.95825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36904e+04 -1.50248e+04 -1.23133e+05 3.06262e+04 -9.25073e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 1.80278e+01 1.99039e-04 DD step 46489999 load imb.: force 2.9% Step Time Lambda 46490000 929800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07985e+03 1.21531e+04 4.04051e+01 4.15227e+01 -9.03319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40860e+04 -1.51917e+04 -1.24295e+05 3.00914e+04 -9.42033e+04 Temperature Pressure (bar) Constr. rmsd 2.94719e+02 -2.44245e+01 1.83563e-04 DD step 46494999 load imb.: force 1.8% Step Time Lambda 46495000 929900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18242e+03 1.20652e+04 3.75588e+01 5.21532e+01 -8.94037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40803e+04 -1.50897e+04 -1.23236e+05 3.02252e+04 -9.30112e+04 Temperature Pressure (bar) Constr. rmsd 2.96029e+02 1.66960e+01 1.89557e-04 DD step 46499999 load imb.: force 8.0% Step Time Lambda 46500000 930000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06989e+03 1.19556e+04 2.50944e+01 6.95756e+01 -8.96438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40268e+04 -1.50107e+04 -1.23561e+05 3.11401e+04 -9.24210e+04 Temperature Pressure (bar) Constr. rmsd 3.04990e+02 -2.28473e+01 1.95317e-04 DD step 46504999 load imb.: force 3.8% Step Time Lambda 46505000 930100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86957e+03 1.19452e+04 2.70693e+01 7.09423e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39237e+04 -1.49832e+04 -1.23277e+05 3.08652e+04 -9.24122e+04 Temperature Pressure (bar) Constr. rmsd 3.02297e+02 -2.38539e+01 1.94209e-04 Writing checkpoint, step 46509855 at Mon Mar 9 03:19:23 2015 DD step 46509999 load imb.: force 2.2% Step Time Lambda 46510000 930200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95143e+03 1.18714e+04 2.20756e+01 6.69817e+01 -8.94825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36330e+04 -1.49666e+04 -1.23170e+05 3.04469e+04 -9.27233e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 -1.26422e+02 1.88083e-04 DD step 46514999 load imb.: force 2.7% Step Time Lambda 46515000 930300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97842e+03 1.19118e+04 1.34794e+01 6.33039e+01 -8.93407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38803e+04 -1.50623e+04 -1.23316e+05 3.05080e+04 -9.28084e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 -6.87990e+01 1.90690e-04 DD step 46519999 load imb.: force 2.7% Step Time Lambda 46520000 930400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09486e+03 1.17701e+04 4.49359e+01 6.48534e+01 -8.92364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31855e+04 -1.48326e+04 -1.22280e+05 3.08110e+04 -9.14686e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -6.04286e+00 2.08300e-04 DD step 46524999 load imb.: force 1.4% Step Time Lambda 46525000 930500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98437e+03 1.19173e+04 1.25544e+01 6.23811e+01 -8.93931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37228e+04 -1.50410e+04 -1.23180e+05 3.07769e+04 -9.24034e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 -1.16710e+01 1.95043e-04 DD step 46529999 load imb.: force 1.4% Step Time Lambda 46530000 930600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86924e+03 1.19729e+04 8.95637e+00 6.11471e+01 -8.90339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41610e+04 -1.50415e+04 -1.23324e+05 3.06348e+04 -9.26894e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 -1.81978e+00 1.91650e-04 DD step 46534999 load imb.: force 2.8% Step Time Lambda 46535000 930700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12604e+03 1.17868e+04 6.99786e+00 7.30884e+01 -8.90658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37836e+04 -1.50093e+04 -1.22866e+05 2.98001e+04 -9.30658e+04 Temperature Pressure (bar) Constr. rmsd 2.91865e+02 3.15103e+01 1.93523e-04 DD step 46539999 load imb.: force 1.8% Step Time Lambda 46540000 930800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96681e+03 1.17946e+04 1.15100e+01 8.49939e+01 -8.95729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33556e+04 -1.49380e+04 -1.23009e+05 3.04473e+04 -9.25613e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 -6.28449e+01 1.92429e-04 DD step 46544999 load imb.: force 2.2% Step Time Lambda 46545000 930900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94291e+03 1.18592e+04 1.09267e+01 6.95687e+01 -8.90697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.49980e+04 -1.23032e+05 3.05541e+04 -9.24782e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 6.37434e+01 1.97004e-04 DD step 46549999 load imb.: force 2.3% Step Time Lambda 46550000 931000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25015e+03 1.19903e+04 1.69350e+01 6.15880e+01 -8.93212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39301e+04 -1.49889e+04 -1.22921e+05 3.06297e+04 -9.22916e+04 Temperature Pressure (bar) Constr. rmsd 2.99991e+02 7.84855e+01 2.00671e-04 DD step 46554999 load imb.: force 2.4% Step Time Lambda 46555000 931100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82853e+03 1.18652e+04 2.70883e+01 8.42261e+01 -8.93697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40856e+04 -1.49915e+04 -1.23642e+05 3.04622e+04 -9.31795e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 -8.50225e+01 1.94059e-04 DD step 46559999 load imb.: force 5.9% Step Time Lambda 46560000 931200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01022e+03 1.19856e+04 2.16002e+01 6.12008e+01 -8.98455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37077e+04 -1.50556e+04 -1.23530e+05 3.06992e+04 -9.28309e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 -8.89889e+01 2.07137e-04 DD step 46564999 load imb.: force 2.8% Step Time Lambda 46565000 931300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23793e+03 1.22319e+04 2.04724e+01 5.37528e+01 -8.87586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49343e+04 -1.51869e+04 -1.23336e+05 3.13283e+04 -9.20075e+04 Temperature Pressure (bar) Constr. rmsd 3.06833e+02 1.18302e+02 2.02473e-04 DD step 46569999 load imb.: force 4.7% Step Time Lambda 46570000 931400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94851e+03 1.18306e+04 2.23687e+01 5.61670e+01 -8.91997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42208e+04 -1.50636e+04 -1.23626e+05 3.07917e+04 -9.28348e+04 Temperature Pressure (bar) Constr. rmsd 3.01577e+02 5.74455e+01 1.87017e-04 DD step 46574999 load imb.: force 2.6% Step Time Lambda 46575000 931500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09042e+03 1.18880e+04 2.11713e+01 5.44918e+01 -8.91276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37405e+04 -1.50878e+04 -1.22902e+05 3.04538e+04 -9.24480e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 3.43555e+00 2.00066e-04 DD step 46579999 load imb.: force 1.1% Step Time Lambda 46580000 931600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21282e+03 1.17396e+04 2.33839e+01 4.00227e+01 -8.93762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43203e+04 -1.52054e+04 -1.23886e+05 3.05590e+04 -9.33271e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 3.81400e+01 1.98437e-04 DD step 46584999 load imb.: force 2.6% Step Time Lambda 46585000 931700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03469e+03 1.18804e+04 1.59790e+01 6.39909e+01 -8.91187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41705e+04 -1.50079e+04 -1.23302e+05 3.07828e+04 -9.25193e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 7.27180e+00 1.92917e-04 DD step 46589999 load imb.: force 1.5% Step Time Lambda 46590000 931800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84746e+03 1.18061e+04 1.50823e+01 8.68772e+01 -8.93828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39903e+04 -1.48412e+04 -1.23459e+05 3.04173e+04 -9.30414e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 -3.27886e+01 1.99941e-04 DD step 46594999 load imb.: force 1.5% Step Time Lambda 46595000 931900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21194e+03 1.19429e+04 2.26138e+01 8.00680e+01 -8.97578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41952e+04 -1.50999e+04 -1.23795e+05 3.05911e+04 -9.32043e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 8.79091e+01 2.12507e-04 DD step 46599999 load imb.: force 2.0% Step Time Lambda 46600000 932000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93045e+03 1.17745e+04 1.38707e+01 5.69842e+01 -8.95899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35411e+04 -1.48225e+04 -1.23178e+05 3.07897e+04 -9.23880e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -8.21936e+00 1.97169e-04 DD step 46604999 load imb.: force 2.7% Step Time Lambda 46605000 932100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79403e+03 1.18423e+04 1.57605e+01 4.96854e+01 -8.86979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38248e+04 -1.49068e+04 -1.22728e+05 3.08341e+04 -9.18935e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -1.83607e+01 2.07548e-04 DD step 46609999 load imb.: force 4.8% Step Time Lambda 46610000 932200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11421e+03 1.19961e+04 1.17632e+01 4.91234e+01 -8.97032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37355e+04 -1.49753e+04 -1.23243e+05 3.06022e+04 -9.26405e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 -3.35565e+01 1.91192e-04 DD step 46614999 load imb.: force 2.2% Step Time Lambda 46615000 932300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98764e+03 1.19061e+04 2.32411e+01 5.39831e+01 -8.93366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37994e+04 -1.50483e+04 -1.23213e+05 3.05742e+04 -9.26391e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 4.98918e+01 2.05332e-04 DD step 46619999 load imb.: force 3.1% Step Time Lambda 46620000 932400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05993e+03 1.21664e+04 1.57677e+01 5.65442e+01 -8.89285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41020e+04 -1.52665e+04 -1.22998e+05 3.03891e+04 -9.26091e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 -3.74898e+01 2.00430e-04 DD step 46624999 load imb.: force 3.3% Step Time Lambda 46625000 932500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05972e+03 1.18734e+04 1.72528e+01 5.25984e+01 -8.88642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40608e+04 -1.50836e+04 -1.23006e+05 3.09251e+04 -9.20805e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 4.92151e+01 2.06273e-04 DD step 46629999 load imb.: force 1.4% Step Time Lambda 46630000 932600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05801e+03 1.19051e+04 2.03412e+01 6.16556e+01 -8.92787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39572e+04 -1.50447e+04 -1.23235e+05 3.06481e+04 -9.25873e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 6.27419e+00 1.97873e-04 DD step 46634999 load imb.: force 3.3% Step Time Lambda 46635000 932700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87760e+03 1.18165e+04 1.85978e+01 5.91716e+01 -8.93262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42978e+04 -1.49194e+04 -1.23772e+05 3.01853e+04 -9.35863e+04 Temperature Pressure (bar) Constr. rmsd 2.95639e+02 -1.05531e+01 1.96291e-04 DD step 46639999 load imb.: force 6.4% Step Time Lambda 46640000 932800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94506e+03 1.19609e+04 1.01385e+01 6.49297e+01 -8.85678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43185e+04 -1.49683e+04 -1.22874e+05 3.05688e+04 -9.23048e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 1.25790e+02 1.87876e-04 DD step 46644999 load imb.: force 2.3% Step Time Lambda 46645000 932900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82220e+03 1.17940e+04 1.13484e+01 6.00704e+01 -8.93833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34567e+04 -1.47428e+04 -1.22895e+05 3.04788e+04 -9.24162e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 -4.33140e+01 1.90403e-04 DD step 46649999 load imb.: force 3.4% Step Time Lambda 46650000 933000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94268e+03 1.19168e+04 1.62424e+01 5.22977e+01 -8.87448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39540e+04 -1.50634e+04 -1.22834e+05 3.11456e+04 -9.16887e+04 Temperature Pressure (bar) Constr. rmsd 3.05043e+02 -6.34935e+01 2.03778e-04 DD step 46654999 load imb.: force 2.5% Step Time Lambda 46655000 933100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86587e+03 1.20613e+04 1.86142e+01 4.70605e+01 -8.94408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41719e+04 -1.49464e+04 -1.23566e+05 3.07731e+04 -9.27931e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 -1.08180e+01 1.87372e-04 DD step 46659999 load imb.: force 2.3% Step Time Lambda 46660000 933200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19246e+03 1.19598e+04 1.46225e+01 5.44038e+01 -8.93659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40493e+04 -1.50438e+04 -1.23238e+05 3.06962e+04 -9.25415e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 -1.85854e+00 1.89192e-04 DD step 46664999 load imb.: force 4.4% Step Time Lambda 46665000 933300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19197e+03 1.15437e+04 2.09226e+01 5.72393e+01 -8.92714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35688e+04 -1.48532e+04 -1.22880e+05 3.10250e+04 -9.18546e+04 Temperature Pressure (bar) Constr. rmsd 3.03862e+02 -3.97048e+01 1.94505e-04 DD step 46669999 load imb.: force 2.3% Step Time Lambda 46670000 933400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00040e+03 1.19318e+04 2.28821e+01 6.05271e+01 -8.94272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42076e+04 -1.51875e+04 -1.23807e+05 3.06519e+04 -9.31548e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 5.02994e+01 2.02578e-04 DD step 46674999 load imb.: force 2.4% Step Time Lambda 46675000 933500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22405e+03 1.19009e+04 3.31735e+01 5.34944e+01 -8.95643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39190e+04 -1.50032e+04 -1.23275e+05 3.00323e+04 -9.32426e+04 Temperature Pressure (bar) Constr. rmsd 2.94140e+02 2.13340e+01 1.96590e-04 DD step 46679999 load imb.: force 3.1% Step Time Lambda 46680000 933600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13380e+03 1.19231e+04 2.04937e+01 5.34653e+01 -8.92893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41185e+04 -1.50433e+04 -1.23320e+05 3.04225e+04 -9.28977e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -9.01744e-01 1.90301e-04 DD step 46684999 load imb.: force 2.3% Step Time Lambda 46685000 933700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06814e+03 1.17685e+04 2.46616e+01 7.27850e+01 -8.95850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42158e+04 -1.50225e+04 -1.23889e+05 3.01610e+04 -9.37281e+04 Temperature Pressure (bar) Constr. rmsd 2.95400e+02 -2.83707e+01 1.94966e-04 DD step 46689999 load imb.: force 3.6% Step Time Lambda 46690000 933800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04192e+03 1.18225e+04 9.05499e+00 5.33286e+01 -8.91552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37838e+04 -1.49840e+04 -1.22996e+05 3.07187e+04 -9.22776e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 -1.88835e+01 2.00609e-04 DD step 46694999 load imb.: force 2.8% Step Time Lambda 46695000 933900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06921e+03 1.18953e+04 1.70601e+01 4.21288e+01 -8.93441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35424e+04 -1.49790e+04 -1.22842e+05 3.08229e+04 -9.20190e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 -6.60267e+01 2.02141e-04 DD step 46699999 load imb.: force 3.8% Step Time Lambda 46700000 934000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21084e+03 1.18882e+04 2.50717e+01 5.08438e+01 -8.89459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42155e+04 -1.52000e+04 -1.23186e+05 3.10385e+04 -9.21480e+04 Temperature Pressure (bar) Constr. rmsd 3.03994e+02 2.19534e+00 1.92348e-04 DD step 46704999 load imb.: force 3.9% Step Time Lambda 46705000 934100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03345e+03 1.16508e+04 9.01191e+00 4.83214e+01 -8.98040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38007e+04 -1.48536e+04 -1.23717e+05 3.07697e+04 -9.29470e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 8.98211e+01 1.94013e-04 Writing checkpoint, step 46709055 at Mon Mar 9 03:34:23 2015 DD step 46709999 load imb.: force 4.7% Step Time Lambda 46710000 934200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10540e+03 1.18526e+04 1.35042e+01 4.35607e+01 -8.92246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42826e+04 -1.48350e+04 -1.23327e+05 3.08449e+04 -9.24822e+04 Temperature Pressure (bar) Constr. rmsd 3.02098e+02 1.44659e+02 1.91324e-04 DD step 46714999 load imb.: force 2.7% Step Time Lambda 46715000 934300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02551e+03 1.20279e+04 2.45611e+01 6.19665e+01 -9.01553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36315e+04 -1.49443e+04 -1.23591e+05 3.08575e+04 -9.27337e+04 Temperature Pressure (bar) Constr. rmsd 3.02222e+02 -8.53026e+01 1.95971e-04 DD step 46719999 load imb.: force 1.7% Step Time Lambda 46720000 934400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04606e+03 1.19480e+04 1.73230e+01 5.24349e+01 -8.94886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41460e+04 -1.49379e+04 -1.23509e+05 3.05100e+04 -9.29988e+04 Temperature Pressure (bar) Constr. rmsd 2.98818e+02 9.24090e+01 1.89675e-04 DD step 46724999 load imb.: force 2.0% Step Time Lambda 46725000 934500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95201e+03 1.16788e+04 2.07907e+01 7.53321e+01 -8.92316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41020e+04 -1.49385e+04 -1.23545e+05 3.09764e+04 -9.25687e+04 Temperature Pressure (bar) Constr. rmsd 3.03387e+02 9.05207e+01 2.05381e-04 DD step 46729999 load imb.: force 3.7% Step Time Lambda 46730000 934600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25271e+03 1.17579e+04 3.15931e+01 7.38063e+01 -8.91764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38165e+04 -1.49177e+04 -1.22795e+05 3.08899e+04 -9.19047e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 1.13163e+01 1.99201e-04 DD step 46734999 load imb.: force 2.7% Step Time Lambda 46735000 934700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18108e+03 1.15126e+04 2.47223e+01 5.13613e+01 -8.92027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28722e+04 -1.49395e+04 -1.22245e+05 3.07229e+04 -9.15218e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 -1.25960e+01 1.93994e-04 DD step 46739999 load imb.: force 2.6% Step Time Lambda 46740000 934800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01223e+03 1.18475e+04 5.26863e+01 5.75715e+01 -8.90518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34069e+04 -1.50179e+04 -1.22507e+05 3.09243e+04 -9.15824e+04 Temperature Pressure (bar) Constr. rmsd 3.02876e+02 -2.51660e+01 1.96567e-04 DD step 46744999 load imb.: force 3.3% Step Time Lambda 46745000 934900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18715e+03 1.18849e+04 2.83170e+01 7.29753e+01 -8.88872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40127e+04 -1.50207e+04 -1.22747e+05 3.05732e+04 -9.21741e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 6.35109e+01 1.91361e-04 DD step 46749999 load imb.: force 1.7% Step Time Lambda 46750000 935000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91377e+03 1.18659e+04 3.99566e+01 5.11767e+01 -8.89251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33589e+04 -1.49735e+04 -1.22387e+05 3.04674e+04 -9.19194e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 5.62134e+01 1.97069e-04 DD step 46754999 load imb.: force 1.2% Step Time Lambda 46755000 935100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.18520e+04 2.91517e+01 7.33104e+01 -8.90128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36968e+04 -1.51085e+04 -1.22794e+05 3.05764e+04 -9.22172e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 -5.90131e+01 1.96993e-04 DD step 46759999 load imb.: force 2.4% Step Time Lambda 46760000 935200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99415e+03 1.18265e+04 3.09797e+01 5.16792e+01 -8.94101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39048e+04 -1.49497e+04 -1.23361e+05 3.05624e+04 -9.27988e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 5.93173e+01 1.92225e-04 DD step 46764999 load imb.: force 1.6% Step Time Lambda 46765000 935300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10711e+03 1.17792e+04 4.44045e+01 5.10267e+01 -8.92338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43514e+04 -1.51195e+04 -1.23723e+05 3.05217e+04 -9.32012e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 5.68034e+01 1.90346e-04 DD step 46769999 load imb.: force 3.1% Step Time Lambda 46770000 935400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01518e+03 1.19313e+04 1.82227e+01 8.97374e+01 -8.98169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32705e+04 -1.48694e+04 -1.22902e+05 3.09855e+04 -9.19170e+04 Temperature Pressure (bar) Constr. rmsd 3.03475e+02 -4.07172e+01 2.10952e-04 DD step 46774999 load imb.: force 3.6% Step Time Lambda 46775000 935500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18608e+03 1.18079e+04 2.05781e+01 5.24142e+01 -8.90929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38503e+04 -1.51043e+04 -1.22981e+05 3.04847e+04 -9.24958e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 -5.60237e+01 1.87267e-04 DD step 46779999 load imb.: force 3.1% Step Time Lambda 46780000 935600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03374e+03 1.18743e+04 1.24955e+01 6.99286e+01 -8.91353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37353e+04 -1.50645e+04 -1.22945e+05 3.06616e+04 -9.22830e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 2.93784e+01 1.95823e-04 DD step 46784999 load imb.: force 3.0% Step Time Lambda 46785000 935700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93731e+03 1.18920e+04 2.12500e+01 6.61764e+01 -8.98981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36538e+04 -1.49745e+04 -1.23610e+05 3.06863e+04 -9.29233e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -2.51905e+01 1.92095e-04 DD step 46789999 load imb.: force 2.5% Step Time Lambda 46790000 935800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90303e+03 1.16354e+04 1.84603e+01 5.72635e+01 -8.93169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34299e+04 -1.48915e+04 -1.23024e+05 3.10956e+04 -9.19284e+04 Temperature Pressure (bar) Constr. rmsd 3.04554e+02 6.50213e+01 2.08624e-04 DD step 46794999 load imb.: force 2.6% Step Time Lambda 46795000 935900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01932e+03 1.20135e+04 1.51042e+01 6.06708e+01 -8.90467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39102e+04 -1.50265e+04 -1.22875e+05 3.00042e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.93865e+02 1.14042e+02 1.87867e-04 DD step 46799999 load imb.: force 2.6% Step Time Lambda 46800000 936000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99054e+03 1.19695e+04 2.52154e+01 6.12164e+01 -8.95257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36885e+04 -1.51263e+04 -1.23294e+05 3.07982e+04 -9.24958e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 -9.96235e+01 2.06254e-04 DD step 46804999 load imb.: force 1.6% Step Time Lambda 46805000 936100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12359e+03 1.19975e+04 1.91301e+01 5.99235e+01 -8.95034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39192e+04 -1.50015e+04 -1.23224e+05 3.10002e+04 -9.22237e+04 Temperature Pressure (bar) Constr. rmsd 3.03619e+02 5.24184e+01 1.90912e-04 DD step 46809999 load imb.: force 4.2% Step Time Lambda 46810000 936200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10241e+03 1.19614e+04 4.45112e+01 8.20085e+01 -8.93285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40074e+04 -1.51078e+04 -1.23253e+05 3.04261e+04 -9.28272e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 6.00615e+01 2.05492e-04 DD step 46814999 load imb.: force 1.7% Step Time Lambda 46815000 936300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10252e+03 1.18405e+04 3.19309e+01 5.45252e+01 -8.96030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34570e+04 -1.49780e+04 -1.23008e+05 3.05682e+04 -9.24403e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 -2.60532e+01 1.96520e-04 DD step 46819999 load imb.: force 1.8% Step Time Lambda 46820000 936400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92350e+03 1.17385e+04 1.49767e+01 5.52023e+01 -8.94458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36379e+04 -1.49412e+04 -1.23293e+05 3.07617e+04 -9.25310e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 -4.66908e+00 1.97867e-04 DD step 46824999 load imb.: force 2.9% Step Time Lambda 46825000 936500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00436e+03 1.19410e+04 1.66707e+01 6.13739e+01 -8.92195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34314e+04 -1.49928e+04 -1.22620e+05 3.11065e+04 -9.15139e+04 Temperature Pressure (bar) Constr. rmsd 3.04660e+02 6.36147e+01 1.97726e-04 DD step 46829999 load imb.: force 3.3% Step Time Lambda 46830000 936600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90899e+03 1.17109e+04 2.19931e+01 7.52464e+01 -8.96707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42220e+04 -1.48429e+04 -1.24018e+05 3.05921e+04 -9.34263e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 5.66287e+01 1.89977e-04 DD step 46834999 load imb.: force 3.9% Step Time Lambda 46835000 936700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03367e+03 1.19096e+04 1.33080e+01 5.21875e+01 -8.98715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43278e+04 -1.50153e+04 -1.24206e+05 3.04671e+04 -9.37387e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 8.07976e+01 2.07695e-04 DD step 46839999 load imb.: force 2.6% Step Time Lambda 46840000 936800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89362e+03 1.19762e+04 1.04219e+01 5.53039e+01 -8.89510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40013e+04 -1.49850e+04 -1.23002e+05 3.04957e+04 -9.25061e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 4.75043e+00 1.96211e-04 DD step 46844999 load imb.: force 2.3% Step Time Lambda 46845000 936900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97348e+03 1.17913e+04 1.76123e+01 7.63858e+01 -8.91853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42341e+04 -1.49847e+04 -1.23545e+05 3.05631e+04 -9.29822e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 8.55391e+01 1.86818e-04 DD step 46849999 load imb.: force 3.4% Step Time Lambda 46850000 937000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03812e+03 1.19528e+04 2.83326e+01 6.09555e+01 -8.94019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43425e+04 -1.50457e+04 -1.23710e+05 3.11701e+04 -9.25397e+04 Temperature Pressure (bar) Constr. rmsd 3.05284e+02 -1.31435e+01 1.97556e-04 DD step 46854999 load imb.: force 2.7% Step Time Lambda 46855000 937100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23529e+03 1.19863e+04 2.14019e+01 6.51577e+01 -8.90781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42762e+04 -1.49074e+04 -1.22954e+05 3.07096e+04 -9.22440e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 -5.21395e+01 1.97476e-04 DD step 46859999 load imb.: force 2.1% Step Time Lambda 46860000 937200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12439e+03 1.20320e+04 1.60126e+01 4.34297e+01 -8.91085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45823e+04 -1.51660e+04 -1.23641e+05 3.05990e+04 -9.30420e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 3.56616e+01 1.97017e-04 DD step 46864999 load imb.: force 1.9% Step Time Lambda 46865000 937300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79146e+03 1.21244e+04 1.10454e+01 6.62854e+01 -8.93273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46472e+04 -1.50565e+04 -1.24038e+05 3.03245e+04 -9.37134e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 -1.80319e+01 1.94404e-04 DD step 46869999 load imb.: force 1.9% Step Time Lambda 46870000 937400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99284e+03 1.18908e+04 1.72438e+01 5.24703e+01 -8.94733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40069e+04 -1.49917e+04 -1.23519e+05 3.05784e+04 -9.29401e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -5.77015e+01 1.98313e-04 DD step 46874999 load imb.: force 2.2% Step Time Lambda 46875000 937500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93108e+03 1.20416e+04 1.45442e+01 7.69737e+01 -8.88590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40537e+04 -1.49737e+04 -1.22822e+05 3.05961e+04 -9.22260e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 -2.72041e+01 1.92356e-04 DD step 46879999 load imb.: force 1.8% Step Time Lambda 46880000 937600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04988e+03 1.20096e+04 1.91710e+01 4.40224e+01 -8.91247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43517e+04 -1.50778e+04 -1.23432e+05 3.00715e+04 -9.33601e+04 Temperature Pressure (bar) Constr. rmsd 2.94523e+02 2.99315e+01 1.91103e-04 DD step 46884999 load imb.: force 1.7% Step Time Lambda 46885000 937700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22472e+03 1.18605e+04 3.19176e+01 5.50112e+01 -8.92189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40644e+04 -1.50651e+04 -1.23176e+05 3.07979e+04 -9.23784e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 1.81756e+01 2.07080e-04 DD step 46889999 load imb.: force 2.2% Step Time Lambda 46890000 937800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05934e+03 1.20087e+04 1.76353e+01 7.19648e+01 -8.89492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43501e+04 -1.51262e+04 -1.23268e+05 3.08632e+04 -9.24046e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 5.27511e+01 2.08385e-04 DD step 46894999 load imb.: force 3.6% Step Time Lambda 46895000 937900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88812e+03 1.18334e+04 1.25777e+01 5.96485e+01 -8.91252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37394e+04 -1.48534e+04 -1.22924e+05 2.99765e+04 -9.29478e+04 Temperature Pressure (bar) Constr. rmsd 2.93593e+02 -2.76566e+00 1.90747e-04 DD step 46899999 load imb.: force 3.5% Step Time Lambda 46900000 938000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04433e+03 1.18887e+04 1.10083e+01 5.73773e+01 -8.94245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40312e+04 -1.50951e+04 -1.23549e+05 3.02805e+04 -9.32688e+04 Temperature Pressure (bar) Constr. rmsd 2.96571e+02 -9.78654e+01 1.93445e-04 DD step 46904999 load imb.: force 3.2% Step Time Lambda 46905000 938100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23834e+03 1.18129e+04 1.82944e+01 7.51266e+01 -8.92305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38051e+04 -1.49263e+04 -1.22817e+05 3.07959e+04 -9.20214e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 7.07943e+01 2.01711e-04 Writing checkpoint, step 46908310 at Mon Mar 9 03:49:23 2015 DD step 46909999 load imb.: force 2.2% Step Time Lambda 46910000 938200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07666e+03 1.18090e+04 2.69244e+01 6.36963e+01 -8.88652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37462e+04 -1.50693e+04 -1.22704e+05 3.06191e+04 -9.20852e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 -9.66495e+00 1.95073e-04 DD step 46914999 load imb.: force 2.8% Step Time Lambda 46915000 938300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08710e+03 1.20147e+04 1.53995e+01 3.86189e+01 -8.91156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46031e+04 -1.51503e+04 -1.23713e+05 3.09607e+04 -9.27525e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 -1.07679e+01 1.90612e-04 DD step 46919999 load imb.: force 2.7% Step Time Lambda 46920000 938400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99912e+03 1.18875e+04 1.10530e+01 6.69104e+01 -8.92942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40181e+04 -1.48760e+04 -1.23224e+05 3.06964e+04 -9.25273e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 -2.79633e+01 1.92607e-04 DD step 46924999 load imb.: force 2.2% Step Time Lambda 46925000 938500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92123e+03 1.19763e+04 9.97063e+00 6.40453e+01 -8.90209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36784e+04 -1.49232e+04 -1.22651e+05 3.06570e+04 -9.19940e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 9.20076e+01 2.01915e-04 DD step 46929999 load imb.: force 2.4% Step Time Lambda 46930000 938600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92490e+03 1.20018e+04 1.28223e+01 7.21879e+01 -8.93071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40415e+04 -1.50379e+04 -1.23375e+05 3.04450e+04 -9.29298e+04 Temperature Pressure (bar) Constr. rmsd 2.98181e+02 -1.38631e+01 1.99793e-04 DD step 46934999 load imb.: force 4.1% Step Time Lambda 46935000 938700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00876e+03 1.18270e+04 1.37713e+01 6.89717e+01 -8.95742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31689e+04 -1.48268e+04 -1.22651e+05 3.07839e+04 -9.18675e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 2.94375e+01 1.91958e-04 DD step 46939999 load imb.: force 1.8% Step Time Lambda 46940000 938800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87565e+03 1.18330e+04 2.83181e+01 5.99530e+01 -8.94260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43322e+04 -1.50668e+04 -1.24028e+05 3.10287e+04 -9.29995e+04 Temperature Pressure (bar) Constr. rmsd 3.03898e+02 2.53255e+01 1.91837e-04 DD step 46944999 load imb.: force 4.6% Step Time Lambda 46945000 938900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90612e+03 1.21982e+04 2.11523e+01 5.80955e+01 -8.82866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48057e+04 -1.52972e+04 -1.23206e+05 3.08844e+04 -9.23215e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 -1.85681e+01 1.95297e-04 DD step 46949999 load imb.: force 3.1% Step Time Lambda 46950000 939000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00689e+03 1.19011e+04 2.30184e+01 6.45177e+01 -8.92599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43162e+04 -1.51424e+04 -1.23723e+05 3.06492e+04 -9.30737e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -1.02656e+02 1.93417e-04 DD step 46954999 load imb.: force 2.0% Step Time Lambda 46955000 939100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08795e+03 1.16967e+04 2.00516e+01 5.41349e+01 -8.97819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33546e+04 -1.49678e+04 -1.23245e+05 3.07859e+04 -9.24595e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 -9.97608e+01 1.92597e-04 DD step 46959999 load imb.: force 2.6% Step Time Lambda 46960000 939200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16056e+03 1.18880e+04 1.96595e+01 5.58661e+01 -8.89501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42566e+04 -1.51459e+04 -1.23229e+05 3.05958e+04 -9.26328e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -4.28708e+01 1.90841e-04 DD step 46964999 load imb.: force 1.8% Step Time Lambda 46965000 939300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97323e+03 1.18118e+04 2.14634e+01 4.97470e+01 -8.97107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36579e+04 -1.50229e+04 -1.23535e+05 3.05368e+04 -9.29984e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 -1.66122e+01 1.89078e-04 DD step 46969999 load imb.: force 3.4% Step Time Lambda 46970000 939400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98980e+03 1.17669e+04 1.25781e+01 4.22530e+01 -8.90327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39111e+04 -1.49445e+04 -1.23077e+05 3.05153e+04 -9.25615e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 -3.43815e+01 1.96231e-04 DD step 46974999 load imb.: force 3.1% Step Time Lambda 46975000 939500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04070e+03 1.16874e+04 2.54003e+01 5.90684e+01 -8.92081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37506e+04 -1.50441e+04 -1.23190e+05 3.06121e+04 -9.25782e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 1.37157e+02 1.94439e-04 DD step 46979999 load imb.: force 3.6% Step Time Lambda 46980000 939600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96708e+03 1.18695e+04 1.87533e+01 6.41682e+01 -8.89569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39916e+04 -1.51350e+04 -1.23164e+05 3.11662e+04 -9.19978e+04 Temperature Pressure (bar) Constr. rmsd 3.05245e+02 2.07380e+00 1.95198e-04 DD step 46984999 load imb.: force 3.1% Step Time Lambda 46985000 939700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18051e+03 1.17649e+04 1.25289e+01 5.18832e+01 -8.92353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40141e+04 -1.50543e+04 -1.23294e+05 3.07935e+04 -9.25003e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 -6.22118e+01 1.92193e-04 DD step 46989999 load imb.: force 1.1% Step Time Lambda 46990000 939800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98274e+03 1.18464e+04 3.57684e+01 5.12235e+01 -8.95665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36474e+04 -1.50232e+04 -1.23321e+05 3.04627e+04 -9.28582e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 2.18455e+01 1.96765e-04 DD step 46994999 load imb.: force 2.7% Step Time Lambda 46995000 939900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11581e+03 1.18293e+04 6.23895e+00 6.84806e+01 -8.91987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35865e+04 -1.50333e+04 -1.22799e+05 3.07079e+04 -9.20908e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 1.54424e+01 1.90909e-04 DD step 46999999 load imb.: force 2.7% Step Time Lambda 47000000 940000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98789e+03 1.20188e+04 1.92355e+01 4.08659e+01 -8.94400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40935e+04 -1.50791e+04 -1.23546e+05 3.07466e+04 -9.27992e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 -6.34005e+01 1.92151e-04 DD step 47004999 load imb.: force 1.7% Step Time Lambda 47005000 940100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22869e+03 1.18607e+04 1.48157e+01 4.58398e+01 -8.93824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39763e+04 -1.51515e+04 -1.23360e+05 3.06937e+04 -9.26664e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 1.96441e+01 1.99018e-04 DD step 47009999 load imb.: force 3.3% Step Time Lambda 47010000 940200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03294e+03 1.16889e+04 1.31738e+01 5.07335e+01 -8.98640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36356e+04 -1.48414e+04 -1.23555e+05 3.07667e+04 -9.27885e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 -1.36645e+00 1.99151e-04 DD step 47014999 load imb.: force 2.1% Step Time Lambda 47015000 940300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08895e+03 1.18270e+04 3.01280e+01 6.76143e+01 -8.96302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40703e+04 -1.50359e+04 -1.23723e+05 3.01925e+04 -9.35302e+04 Temperature Pressure (bar) Constr. rmsd 2.95709e+02 2.73778e+00 1.88672e-04 DD step 47019999 load imb.: force 2.8% Step Time Lambda 47020000 940400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99114e+03 1.17841e+04 2.22971e+01 4.77795e+01 -8.94030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34117e+04 -1.49115e+04 -1.22881e+05 3.05483e+04 -9.23326e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 -5.83991e+01 1.97670e-04 DD step 47024999 load imb.: force 2.5% Step Time Lambda 47025000 940500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13642e+03 1.19792e+04 2.06329e+01 6.34371e+01 -8.92739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38042e+04 -1.51620e+04 -1.23040e+05 3.06778e+04 -9.23626e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 3.41754e+01 1.97658e-04 DD step 47029999 load imb.: force 4.8% Step Time Lambda 47030000 940600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22209e+03 1.18811e+04 2.46534e+01 3.83222e+01 -8.91240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38001e+04 -1.51125e+04 -1.22870e+05 3.04774e+04 -9.23929e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 -5.09574e+01 1.95142e-04 DD step 47034999 load imb.: force 4.4% Step Time Lambda 47035000 940700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79269e+03 1.19315e+04 9.36975e+00 6.91389e+01 -8.93878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41867e+04 -1.49340e+04 -1.23706e+05 3.07911e+04 -9.29147e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 3.75780e+01 1.96645e-04 DD step 47039999 load imb.: force 3.4% Step Time Lambda 47040000 940800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11912e+03 1.16929e+04 1.74019e+01 8.64315e+01 -8.91887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37560e+04 -1.49550e+04 -1.22984e+05 3.05777e+04 -9.24061e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -8.92062e+01 1.94147e-04 DD step 47044999 load imb.: force 3.7% Step Time Lambda 47045000 940900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13501e+03 1.20082e+04 2.36163e+01 7.00301e+01 -8.91915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44125e+04 -1.50766e+04 -1.23444e+05 3.07728e+04 -9.26710e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 1.36756e+01 2.01969e-04 DD step 47049999 load imb.: force 3.2% Step Time Lambda 47050000 941000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11692e+03 1.16955e+04 1.31064e+01 6.59355e+01 -8.93789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37190e+04 -1.48943e+04 -1.23101e+05 3.09414e+04 -9.21594e+04 Temperature Pressure (bar) Constr. rmsd 3.03043e+02 5.27201e+01 1.82324e-04 DD step 47054999 load imb.: force 4.4% Step Time Lambda 47055000 941100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10127e+03 1.18381e+04 1.91805e+01 7.02817e+01 -8.90001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39485e+04 -1.50635e+04 -1.22983e+05 3.05175e+04 -9.24658e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -4.07206e+01 2.12875e-04 DD step 47059999 load imb.: force 2.7% Step Time Lambda 47060000 941200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18836e+03 1.20633e+04 1.75253e+01 4.73080e+01 -8.89798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47036e+04 -1.50960e+04 -1.23463e+05 3.08097e+04 -9.26532e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 2.71131e+01 1.96486e-04 DD step 47064999 load imb.: force 2.7% Step Time Lambda 47065000 941300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00688e+03 1.19821e+04 1.91276e+01 4.91574e+01 -8.97521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36620e+04 -1.51301e+04 -1.23487e+05 3.07151e+04 -9.27719e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 -8.15889e+01 1.90043e-04 DD step 47069999 load imb.: force 1.9% Step Time Lambda 47070000 941400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91944e+03 1.18880e+04 2.01030e+01 5.08431e+01 -8.90449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40859e+04 -1.49576e+04 -1.23210e+05 3.09935e+04 -9.22165e+04 Temperature Pressure (bar) Constr. rmsd 3.03554e+02 6.14415e+01 2.08101e-04 DD step 47074999 load imb.: force 4.5% Step Time Lambda 47075000 941500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17845e+03 1.18412e+04 1.14943e+01 5.51989e+01 -8.88942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45194e+04 -1.50386e+04 -1.23366e+05 3.12502e+04 -9.21157e+04 Temperature Pressure (bar) Constr. rmsd 3.06068e+02 9.12952e+01 2.00913e-04 DD step 47079999 load imb.: force 2.1% Step Time Lambda 47080000 941600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00435e+03 1.18605e+04 1.34985e+01 5.79543e+01 -8.99179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36748e+04 -1.49059e+04 -1.23562e+05 3.06860e+04 -9.28763e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 4.04185e+01 2.00285e-04 DD step 47084999 load imb.: force 1.6% Step Time Lambda 47085000 941700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43859e+03 1.19127e+04 1.16520e+01 4.54454e+01 -8.95340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41909e+04 -1.51296e+04 -1.23446e+05 3.05355e+04 -9.29106e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 -9.33092e+01 1.89290e-04 DD step 47089999 load imb.: force 3.1% Step Time Lambda 47090000 941800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05822e+03 1.19745e+04 1.33520e+01 6.15199e+01 -8.95963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35411e+04 -1.49267e+04 -1.22957e+05 3.04456e+04 -9.25109e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 -1.10566e+02 1.93018e-04 DD step 47094999 load imb.: force 2.4% Step Time Lambda 47095000 941900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04751e+03 1.17543e+04 7.06239e+00 7.66218e+01 -8.99673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34764e+04 -1.49424e+04 -1.23501e+05 3.07575e+04 -9.27431e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 -8.09842e+01 1.92560e-04 DD step 47099999 load imb.: force 4.0% Step Time Lambda 47100000 942000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01617e+03 1.16381e+04 1.51852e+01 4.78969e+01 -8.89931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34984e+04 -1.50016e+04 -1.22776e+05 3.06521e+04 -9.21236e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 6.05798e+01 1.94638e-04 DD step 47104999 load imb.: force 4.3% Step Time Lambda 47105000 942100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04376e+03 1.18700e+04 1.92406e+01 5.51161e+01 -8.98214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37349e+04 -1.50090e+04 -1.23577e+05 3.07335e+04 -9.28437e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 -5.68245e+01 2.01993e-04 Writing checkpoint, step 47107575 at Mon Mar 9 04:04:23 2015 DD step 47109999 load imb.: force 5.0% Step Time Lambda 47110000 942200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08917e+03 1.20993e+04 1.20744e+01 5.77065e+01 -8.94015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44707e+04 -1.50942e+04 -1.23708e+05 3.09252e+04 -9.27829e+04 Temperature Pressure (bar) Constr. rmsd 3.02885e+02 1.20351e+02 2.11618e-04 DD step 47114999 load imb.: force 2.2% Step Time Lambda 47115000 942300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15709e+03 1.19067e+04 2.08218e+01 6.57722e+01 -8.94054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42250e+04 -1.49639e+04 -1.23444e+05 3.06369e+04 -9.28070e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -5.81938e+01 1.93086e-04 DD step 47119999 load imb.: force 2.4% Step Time Lambda 47120000 942400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15165e+03 1.19583e+04 1.36078e+01 5.59715e+01 -8.90643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.51625e+04 -1.23340e+05 3.07594e+04 -9.25802e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 3.91240e+01 2.01253e-04 DD step 47124999 load imb.: force 3.9% Step Time Lambda 47125000 942500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07240e+03 1.17963e+04 1.31102e+01 5.75312e+01 -8.94359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39545e+04 -1.50641e+04 -1.23515e+05 3.04196e+04 -9.30955e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 3.38496e+01 1.92668e-04 DD step 47129999 load imb.: force 2.1% Step Time Lambda 47130000 942600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88704e+03 1.17411e+04 2.48645e+01 5.17700e+01 -8.91531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36630e+04 -1.49743e+04 -1.23086e+05 3.08389e+04 -9.22467e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 -1.16369e+02 2.08237e-04 DD step 47134999 load imb.: force 2.9% Step Time Lambda 47135000 942700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01663e+03 1.18113e+04 2.01173e+01 5.04579e+01 -8.96931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38433e+04 -1.49714e+04 -1.23609e+05 3.07438e+04 -9.28655e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 5.88680e+01 1.93551e-04 DD step 47139999 load imb.: force 2.9% Step Time Lambda 47140000 942800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12905e+03 1.18026e+04 2.09924e+01 4.22145e+01 -8.95130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34921e+04 -1.51675e+04 -1.23178e+05 3.06068e+04 -9.25709e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 7.90085e+01 1.95795e-04 DD step 47144999 load imb.: force 2.9% Step Time Lambda 47145000 942900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86410e+03 1.18436e+04 2.21360e+01 5.84752e+01 -8.90052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37921e+04 -1.50101e+04 -1.23019e+05 3.10050e+04 -9.20140e+04 Temperature Pressure (bar) Constr. rmsd 3.03667e+02 -7.68361e+01 1.95222e-04 DD step 47149999 load imb.: force 2.7% Step Time Lambda 47150000 943000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98012e+03 1.21176e+04 3.11026e+01 6.87451e+01 -8.89858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41692e+04 -1.51133e+04 -1.23071e+05 3.04212e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 2.97948e+02 -4.60918e+01 1.95652e-04 DD step 47154999 load imb.: force 3.4% Step Time Lambda 47155000 943100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96632e+03 1.19876e+04 1.22733e+01 7.34158e+01 -8.91054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44551e+04 -1.50074e+04 -1.23528e+05 3.05912e+04 -9.29371e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 -4.98354e+01 1.92128e-04 DD step 47159999 load imb.: force 3.8% Step Time Lambda 47160000 943200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96006e+03 1.19622e+04 3.40273e+01 8.70523e+01 -8.94528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42603e+04 -1.51155e+04 -1.23785e+05 3.07554e+04 -9.30299e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -7.16192e+00 1.86985e-04 DD step 47164999 load imb.: force 2.7% Step Time Lambda 47165000 943300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96982e+03 1.18408e+04 1.62497e+01 5.29274e+01 -8.89193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40720e+04 -1.50062e+04 -1.23118e+05 3.07652e+04 -9.23525e+04 Temperature Pressure (bar) Constr. rmsd 3.01317e+02 -5.33135e+01 2.08594e-04 DD step 47169999 load imb.: force 2.2% Step Time Lambda 47170000 943400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13229e+03 1.20683e+04 2.33241e+01 6.71065e+01 -8.95105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44413e+04 -1.52477e+04 -1.23909e+05 3.08631e+04 -9.30455e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 8.46929e+00 1.97998e-04 DD step 47174999 load imb.: force 4.6% Step Time Lambda 47175000 943500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86687e+03 1.19051e+04 2.48485e+01 6.95370e+01 -8.91458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37237e+04 -1.50359e+04 -1.23039e+05 3.08471e+04 -9.21919e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 -4.62283e+01 1.93825e-04 DD step 47179999 load imb.: force 2.1% Step Time Lambda 47180000 943600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04530e+03 1.20912e+04 8.13904e+00 7.16742e+01 -8.93395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39672e+04 -1.50021e+04 -1.23093e+05 3.08247e+04 -9.22678e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 -2.11079e+01 2.02419e-04 DD step 47184999 load imb.: force 1.9% Step Time Lambda 47185000 943700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87316e+03 1.19312e+04 1.43189e+01 4.08323e+01 -8.95359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.49248e+04 -1.23540e+05 3.04045e+04 -9.31354e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 4.00163e+01 1.97334e-04 DD step 47189999 load imb.: force 3.3% Step Time Lambda 47190000 943800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34031e+03 1.21000e+04 8.92418e+00 5.63351e+01 -8.89593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.52266e+04 -1.23414e+05 3.09579e+04 -9.24559e+04 Temperature Pressure (bar) Constr. rmsd 3.03205e+02 -6.26088e+00 2.09523e-04 DD step 47194999 load imb.: force 2.6% Step Time Lambda 47195000 943900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92983e+03 1.20061e+04 1.57378e+01 5.65278e+01 -8.92103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.51918e+04 -1.23629e+05 3.05531e+04 -9.30759e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 3.14806e+01 1.91230e-04 DD step 47199999 load imb.: force 1.3% Step Time Lambda 47200000 944000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01566e+03 1.20417e+04 1.60084e+01 5.14444e+01 -8.89174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46700e+04 -1.50771e+04 -1.23540e+05 3.04584e+04 -9.30812e+04 Temperature Pressure (bar) Constr. rmsd 2.98312e+02 8.83950e+01 1.89551e-04 DD step 47204999 load imb.: force 2.1% Step Time Lambda 47205000 944100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96243e+03 1.20639e+04 1.01197e+01 5.03747e+01 -8.86982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47981e+04 -1.51190e+04 -1.23528e+05 3.10839e+04 -9.24446e+04 Temperature Pressure (bar) Constr. rmsd 3.04439e+02 8.21137e+01 1.96557e-04 DD step 47209999 load imb.: force 1.9% Step Time Lambda 47210000 944200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06119e+03 1.19222e+04 9.10009e+00 5.42817e+01 -8.98474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42367e+04 -1.51155e+04 -1.24153e+05 3.02700e+04 -9.38828e+04 Temperature Pressure (bar) Constr. rmsd 2.96468e+02 2.55964e+00 1.89531e-04 DD step 47214999 load imb.: force 1.7% Step Time Lambda 47215000 944300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16744e+03 1.20879e+04 1.25517e+01 7.52234e+01 -8.95011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34164e+04 -1.52296e+04 -1.22804e+05 3.03669e+04 -9.24370e+04 Temperature Pressure (bar) Constr. rmsd 2.97417e+02 -1.23803e+02 1.98876e-04 DD step 47219999 load imb.: force 0.9% Step Time Lambda 47220000 944400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12868e+03 1.19248e+04 2.65906e+01 5.96789e+01 -8.95462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42387e+04 -1.49985e+04 -1.23644e+05 3.02980e+04 -9.33457e+04 Temperature Pressure (bar) Constr. rmsd 2.96742e+02 9.53221e+01 1.95698e-04 DD step 47224999 load imb.: force 1.1% Step Time Lambda 47225000 944500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94773e+03 1.18377e+04 2.84199e+01 6.29556e+01 -8.93296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35283e+04 -1.48198e+04 -1.22801e+05 3.05308e+04 -9.22702e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 5.50853e+01 2.01240e-04 DD step 47229999 load imb.: force 1.5% Step Time Lambda 47230000 944600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13270e+03 1.18843e+04 1.35962e+01 3.81447e+01 -8.92846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35990e+04 -1.50722e+04 -1.22887e+05 3.03019e+04 -9.25852e+04 Temperature Pressure (bar) Constr. rmsd 2.96780e+02 -9.70005e+01 1.94235e-04 DD step 47234999 load imb.: force 4.5% Step Time Lambda 47235000 944700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03498e+03 1.16782e+04 1.79375e+01 7.29825e+01 -8.96288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37905e+04 -1.50201e+04 -1.23635e+05 3.09069e+04 -9.27284e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 -5.02541e+01 1.99892e-04 DD step 47239999 load imb.: force 2.8% Step Time Lambda 47240000 944800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00711e+03 1.20799e+04 1.69580e+01 5.93080e+01 -8.93860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40735e+04 -1.51397e+04 -1.23436e+05 3.13635e+04 -9.20725e+04 Temperature Pressure (bar) Constr. rmsd 3.07177e+02 -5.84632e+01 2.12071e-04 DD step 47244999 load imb.: force 3.5% Step Time Lambda 47245000 944900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22907e+03 1.21476e+04 1.74891e+01 8.00612e+01 -8.93943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47831e+04 -1.51968e+04 -1.23900e+05 3.04766e+04 -9.34233e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 2.05722e+01 2.02420e-04 DD step 47249999 load imb.: force 2.4% Step Time Lambda 47250000 945000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95438e+03 1.19521e+04 1.85902e+01 8.89734e+01 -8.95586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40733e+04 -1.49329e+04 -1.23551e+05 3.07898e+04 -9.27610e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 4.27232e+01 1.99975e-04 DD step 47254999 load imb.: force 1.7% Step Time Lambda 47255000 945100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00604e+03 1.21273e+04 1.77592e+01 5.57779e+01 -8.86579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51105e+04 -1.51112e+04 -1.23673e+05 3.04412e+04 -9.32316e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 -2.31916e+01 1.92585e-04 DD step 47259999 load imb.: force 3.0% Step Time Lambda 47260000 945200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92099e+03 1.18802e+04 1.56571e+01 8.05842e+01 -8.93047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40835e+04 -1.49136e+04 -1.23404e+05 3.06841e+04 -9.27202e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 5.03525e+01 2.01725e-04 DD step 47264999 load imb.: force 2.3% Step Time Lambda 47265000 945300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14636e+03 1.21294e+04 1.85471e+01 5.81774e+01 -8.90499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45450e+04 -1.50950e+04 -1.23337e+05 3.06312e+04 -9.27061e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 7.06318e+01 1.89515e-04 DD step 47269999 load imb.: force 2.4% Step Time Lambda 47270000 945400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17818e+03 1.16683e+04 1.23068e+01 4.71924e+01 -8.91836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38941e+04 -1.50850e+04 -1.23257e+05 3.03289e+04 -9.29278e+04 Temperature Pressure (bar) Constr. rmsd 2.97045e+02 -3.34906e+01 2.00618e-04 DD step 47274999 load imb.: force 2.6% Step Time Lambda 47275000 945500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93318e+03 1.20860e+04 1.91945e+01 5.73710e+01 -8.87570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46926e+04 -1.50939e+04 -1.23448e+05 3.05720e+04 -9.28758e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 7.24878e+01 1.95953e-04 DD step 47279999 load imb.: force 3.2% Step Time Lambda 47280000 945600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26757e+03 1.18405e+04 2.60525e+01 6.14699e+01 -8.94530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41001e+04 -1.50977e+04 -1.23455e+05 3.04357e+04 -9.30196e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 1.03743e+01 1.95508e-04 DD step 47284999 load imb.: force 2.3% Step Time Lambda 47285000 945700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19075e+03 1.21090e+04 3.01879e+01 5.49880e+01 -8.92658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39616e+04 -1.51462e+04 -1.22989e+05 3.06957e+04 -9.22930e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 3.05397e+01 2.07041e-04 DD step 47289999 load imb.: force 2.4% Step Time Lambda 47290000 945800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09973e+03 1.19297e+04 8.93570e+00 6.09848e+01 -8.90649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43212e+04 -1.51326e+04 -1.23419e+05 3.07835e+04 -9.26357e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 4.20522e+01 1.92468e-04 DD step 47294999 load imb.: force 2.0% Step Time Lambda 47295000 945900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07207e+03 1.19464e+04 2.45261e+01 5.95091e+01 -8.95292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41138e+04 -1.50201e+04 -1.23561e+05 3.04831e+04 -9.30774e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 -1.07048e+01 1.94278e-04 DD step 47299999 load imb.: force 2.3% Step Time Lambda 47300000 946000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09622e+03 1.18887e+04 2.43604e+01 7.21012e+01 -8.92819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39779e+04 -1.49748e+04 -1.23153e+05 3.10916e+04 -9.20616e+04 Temperature Pressure (bar) Constr. rmsd 3.04515e+02 7.68302e+00 1.93969e-04 DD step 47304999 load imb.: force 1.6% Step Time Lambda 47305000 946100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87509e+03 1.20524e+04 1.45869e+01 5.85247e+01 -8.93266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38705e+04 -1.50214e+04 -1.23218e+05 3.07680e+04 -9.24499e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 -1.04658e+00 1.88771e-04 Writing checkpoint, step 47307010 at Mon Mar 9 04:19:23 2015 DD step 47309999 load imb.: force 1.5% Step Time Lambda 47310000 946200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19414e+03 1.19959e+04 3.24138e+01 5.48829e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36552e+04 -1.52006e+04 -1.22721e+05 3.08493e+04 -9.18714e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 -5.59483e-02 1.95816e-04 DD step 47314999 load imb.: force 2.2% Step Time Lambda 47315000 946300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04619e+03 1.19706e+04 2.13957e+01 5.33221e+01 -8.93738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37049e+04 -1.50773e+04 -1.23064e+05 3.02792e+04 -9.27853e+04 Temperature Pressure (bar) Constr. rmsd 2.96558e+02 -7.47968e+01 1.92553e-04 DD step 47319999 load imb.: force 3.0% Step Time Lambda 47320000 946400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89942e+03 1.17803e+04 2.53846e+01 5.40879e+01 -8.92557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37708e+04 -1.49179e+04 -1.23185e+05 3.08080e+04 -9.23772e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 -3.69450e+01 2.02908e-04 DD step 47324999 load imb.: force 4.1% Step Time Lambda 47325000 946500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07946e+03 1.16973e+04 3.64099e+01 6.60368e+01 -8.91438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35537e+04 -1.50065e+04 -1.22825e+05 3.04494e+04 -9.23754e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 -1.97290e+01 1.91694e-04 DD step 47329999 load imb.: force 3.1% Step Time Lambda 47330000 946600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91480e+03 1.20208e+04 1.79256e+01 6.48410e+01 -8.98288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38600e+04 -1.50319e+04 -1.23702e+05 3.02052e+04 -9.34971e+04 Temperature Pressure (bar) Constr. rmsd 2.95833e+02 -6.17092e+01 1.87703e-04 DD step 47334999 load imb.: force 2.7% Step Time Lambda 47335000 946700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.19415e+04 1.45726e+01 5.76713e+01 -8.92729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38173e+04 -1.50350e+04 -1.23060e+05 3.08706e+04 -9.21893e+04 Temperature Pressure (bar) Constr. rmsd 3.02350e+02 1.66437e+01 2.10834e-04 DD step 47339999 load imb.: force 1.5% Step Time Lambda 47340000 946800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05396e+03 1.19346e+04 1.91835e+01 7.81275e+01 -8.93148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43869e+04 -1.50019e+04 -1.23618e+05 3.04018e+04 -9.32159e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 8.74321e+00 1.92714e-04 DD step 47344999 load imb.: force 3.5% Step Time Lambda 47345000 946900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03552e+03 1.18319e+04 1.62840e+01 7.37787e+01 -8.93576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39608e+04 -1.51150e+04 -1.23476e+05 3.11796e+04 -9.22963e+04 Temperature Pressure (bar) Constr. rmsd 3.05376e+02 7.88299e+01 1.99400e-04 DD step 47349999 load imb.: force 2.4% Step Time Lambda 47350000 947000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93204e+03 1.21970e+04 1.85340e+01 5.29201e+01 -8.91198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.51053e+04 -1.23494e+05 3.02753e+04 -9.32187e+04 Temperature Pressure (bar) Constr. rmsd 2.96520e+02 -5.96565e+01 1.96038e-04 DD step 47354999 load imb.: force 2.1% Step Time Lambda 47355000 947100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02615e+03 1.20377e+04 2.70419e+01 4.91319e+01 -8.92399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32139e+04 -1.49570e+04 -1.22271e+05 3.03393e+04 -9.19315e+04 Temperature Pressure (bar) Constr. rmsd 2.97146e+02 -3.13717e+01 2.04222e-04 DD step 47359999 load imb.: force 2.7% Step Time Lambda 47360000 947200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27917e+03 1.20153e+04 3.63535e+01 4.73703e+01 -8.92846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42073e+04 -1.51284e+04 -1.23242e+05 3.06448e+04 -9.25972e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 5.13212e+01 1.97666e-04 DD step 47364999 load imb.: force 3.6% Step Time Lambda 47365000 947300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26261e+03 1.19253e+04 1.73500e+01 5.07996e+01 -8.89639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37316e+04 -1.51640e+04 -1.22604e+05 3.07218e+04 -9.18817e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 6.00209e+01 1.98744e-04 DD step 47369999 load imb.: force 4.2% Step Time Lambda 47370000 947400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18885e+03 1.19803e+04 1.84067e+01 5.11160e+01 -8.92197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46096e+04 -1.50774e+04 -1.23668e+05 3.08806e+04 -9.27874e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 5.90222e+01 1.91956e-04 DD step 47374999 load imb.: force 2.6% Step Time Lambda 47375000 947500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92231e+03 1.20065e+04 1.85550e+01 6.00841e+01 -8.96404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42246e+04 -1.51651e+04 -1.24023e+05 3.06601e+04 -9.33625e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -3.59669e+01 1.94930e-04 DD step 47379999 load imb.: force 4.4% Step Time Lambda 47380000 947600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89805e+03 1.19334e+04 3.36239e+01 6.31085e+01 -8.84692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44380e+04 -1.51135e+04 -1.23092e+05 3.07310e+04 -9.23614e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -6.96589e+01 2.00275e-04 DD step 47384999 load imb.: force 3.9% Step Time Lambda 47385000 947700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07954e+03 1.18910e+04 2.32183e+01 7.23456e+01 -8.90265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41442e+04 -1.50462e+04 -1.23151e+05 3.08161e+04 -9.23348e+04 Temperature Pressure (bar) Constr. rmsd 3.01816e+02 1.75455e+01 2.06872e-04 DD step 47389999 load imb.: force 2.8% Step Time Lambda 47390000 947800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06164e+03 1.18935e+04 6.68153e+00 4.40768e+01 -8.95347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38883e+04 -1.50061e+04 -1.23423e+05 3.09313e+04 -9.24918e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 2.75339e+01 1.96660e-04 DD step 47394999 load imb.: force 1.7% Step Time Lambda 47395000 947900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92921e+03 1.19255e+04 8.38846e+00 5.22644e+01 -8.90866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39432e+04 -1.49210e+04 -1.23035e+05 3.08227e+04 -9.22127e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 1.50079e+01 2.06427e-04 DD step 47399999 load imb.: force 2.0% Step Time Lambda 47400000 948000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11006e+03 1.20722e+04 1.97717e+01 6.54699e+01 -8.87365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44904e+04 -1.51780e+04 -1.23137e+05 3.05400e+04 -9.25973e+04 Temperature Pressure (bar) Constr. rmsd 2.99113e+02 -1.54944e+01 1.98838e-04 DD step 47404999 load imb.: force 2.3% Step Time Lambda 47405000 948100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84608e+03 1.17347e+04 2.75736e+01 5.39095e+01 -8.90161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37950e+04 -1.48557e+04 -1.23005e+05 3.09811e+04 -9.20235e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 2.31978e+01 1.94473e-04 DD step 47409999 load imb.: force 2.1% Step Time Lambda 47410000 948200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99228e+03 1.20382e+04 1.70993e+01 6.42409e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40548e+04 -1.51219e+04 -1.23626e+05 3.01597e+04 -9.34668e+04 Temperature Pressure (bar) Constr. rmsd 2.95387e+02 -9.78160e+01 1.89394e-04 DD step 47414999 load imb.: force 4.0% Step Time Lambda 47415000 948300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91280e+03 1.19082e+04 1.25900e+01 4.64185e+01 -8.94882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37293e+04 -1.50456e+04 -1.23383e+05 3.05805e+04 -9.28026e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 -4.71826e+01 1.97641e-04 DD step 47419999 load imb.: force 2.5% Step Time Lambda 47420000 948400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05285e+03 1.18136e+04 1.57256e+01 4.09011e+01 -8.95092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33596e+04 -1.49194e+04 -1.22865e+05 3.06211e+04 -9.22440e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 9.09528e+01 1.96996e-04 DD step 47424999 load imb.: force 2.8% Step Time Lambda 47425000 948500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13080e+03 1.17881e+04 2.41567e+01 6.52821e+01 -8.93839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41196e+04 -1.49881e+04 -1.23483e+05 3.05518e+04 -9.29315e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 2.23856e+01 1.97436e-04 DD step 47429999 load imb.: force 2.9% Step Time Lambda 47430000 948600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86483e+03 1.18821e+04 4.61112e+00 4.06154e+01 -8.94742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39388e+04 -1.50149e+04 -1.23636e+05 3.09380e+04 -9.26977e+04 Temperature Pressure (bar) Constr. rmsd 3.03010e+02 -3.07637e+01 1.96422e-04 DD step 47434999 load imb.: force 4.9% Step Time Lambda 47435000 948700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09221e+03 1.20497e+04 1.59548e+01 6.26695e+01 -8.94913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.51185e+04 -1.23569e+05 3.07365e+04 -9.28330e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 7.99946e+01 2.12555e-04 DD step 47439999 load imb.: force 2.7% Step Time Lambda 47440000 948800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15830e+03 1.17241e+04 2.22504e+01 6.10806e+01 -8.91146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38119e+04 -1.52007e+04 -1.23161e+05 3.09970e+04 -9.21644e+04 Temperature Pressure (bar) Constr. rmsd 3.03588e+02 -7.07169e+01 1.89837e-04 DD step 47444999 load imb.: force 3.9% Step Time Lambda 47445000 948900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05313e+03 1.19167e+04 2.50987e+01 4.93714e+01 -8.94531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43598e+04 -1.50408e+04 -1.23809e+05 3.07398e+04 -9.30696e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 -4.46989e+01 1.89238e-04 DD step 47449999 load imb.: force 2.4% Step Time Lambda 47450000 949000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12028e+03 1.20105e+04 1.51078e+01 6.55408e+01 -8.90311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41816e+04 -1.50984e+04 -1.23100e+05 3.08120e+04 -9.22876e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 -7.07330e+01 1.96863e-04 DD step 47454999 load imb.: force 2.5% Step Time Lambda 47455000 949100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87736e+03 1.18892e+04 1.41457e+01 6.81622e+01 -8.93992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31702e+04 -1.49446e+04 -1.22665e+05 3.08560e+04 -9.18090e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 1.77551e+00 1.92022e-04 DD step 47459999 load imb.: force 1.7% Step Time Lambda 47460000 949200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18472e+03 1.17968e+04 5.67891e+00 8.31804e+01 -8.90627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37378e+04 -1.49092e+04 -1.22639e+05 3.05454e+04 -9.20939e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 -1.91427e+01 1.89183e-04 DD step 47464999 load imb.: force 3.3% Step Time Lambda 47465000 949300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05924e+03 1.20530e+04 1.18482e+01 6.46745e+01 -8.91184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36631e+04 -1.50045e+04 -1.22597e+05 3.09322e+04 -9.16650e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 -2.52325e+01 2.14703e-04 DD step 47469999 load imb.: force 1.5% Step Time Lambda 47470000 949400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11643e+03 1.18174e+04 2.19552e+01 7.85002e+01 -8.95289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36393e+04 -1.49916e+04 -1.23125e+05 3.03314e+04 -9.27940e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 4.84811e+00 1.88496e-04 DD step 47474999 load imb.: force 2.0% Step Time Lambda 47475000 949500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14705e+03 1.16484e+04 8.90876e+00 9.16526e+01 -8.95078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32253e+04 -1.49346e+04 -1.22772e+05 3.08532e+04 -9.19184e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 -5.01310e+00 2.01877e-04 DD step 47479999 load imb.: force 1.3% Step Time Lambda 47480000 949600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18252e+03 1.21036e+04 9.98484e+00 6.74879e+01 -8.91990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43881e+04 -1.50724e+04 -1.23296e+05 3.06368e+04 -9.26591e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 7.58035e+00 1.90543e-04 DD step 47484999 load imb.: force 2.8% Step Time Lambda 47485000 949700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07263e+03 1.17120e+04 2.13460e+01 6.11964e+01 -8.93404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36360e+04 -1.49791e+04 -1.23088e+05 3.11733e+04 -9.19150e+04 Temperature Pressure (bar) Constr. rmsd 3.05315e+02 -3.08436e+00 2.00530e-04 DD step 47489999 load imb.: force 3.1% Step Time Lambda 47490000 949800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15907e+03 1.19068e+04 1.30279e+01 7.09470e+01 -9.00210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34006e+04 -1.51128e+04 -1.23385e+05 3.02719e+04 -9.31126e+04 Temperature Pressure (bar) Constr. rmsd 2.96486e+02 -4.12199e+01 1.91369e-04 DD step 47494999 load imb.: force 1.4% Step Time Lambda 47495000 949900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97557e+03 1.18955e+04 8.91389e+00 5.69650e+01 -8.92715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35568e+04 -1.48740e+04 -1.22765e+05 3.03495e+04 -9.24159e+04 Temperature Pressure (bar) Constr. rmsd 2.97246e+02 -8.84900e+00 1.96386e-04 DD step 47499999 load imb.: force 1.8% Step Time Lambda 47500000 950000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92243e+03 1.19759e+04 1.55034e+01 7.37538e+01 -8.86892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41205e+04 -1.50907e+04 -1.22913e+05 3.07238e+04 -9.21889e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 2.99221e+01 2.00980e-04 DD step 47504999 load imb.: force 3.1% Step Time Lambda 47505000 950100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02014e+03 1.21454e+04 1.71238e+01 5.68881e+01 -8.94414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41943e+04 -1.50155e+04 -1.23412e+05 3.05649e+04 -9.28468e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 -1.18583e+01 2.05770e-04 Writing checkpoint, step 47506575 at Mon Mar 9 04:34:23 2015 DD step 47509999 load imb.: force 2.4% Step Time Lambda 47510000 950200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91980e+03 1.17928e+04 7.88243e+00 5.73238e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42334e+04 -1.49798e+04 -1.23602e+05 3.08146e+04 -9.27869e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 2.44438e+01 2.01684e-04 DD step 47514999 load imb.: force 2.8% Step Time Lambda 47515000 950300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13479e+03 1.19912e+04 9.51145e+00 4.02888e+01 -8.93540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.51433e+04 -1.23480e+05 3.07186e+04 -9.27610e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 -1.05262e+02 1.94341e-04 DD step 47519999 load imb.: force 1.9% Step Time Lambda 47520000 950400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87234e+03 1.19233e+04 7.35787e+00 6.22847e+01 -8.87709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41666e+04 -1.50108e+04 -1.23083e+05 3.07009e+04 -9.23821e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 4.91953e+01 1.92930e-04 DD step 47524999 load imb.: force 2.2% Step Time Lambda 47525000 950500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28562e+03 1.16676e+04 1.58686e+01 5.81191e+01 -8.97363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37762e+04 -1.49216e+04 -1.23407e+05 3.05618e+04 -9.28450e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 7.60857e+01 1.98922e-04 DD step 47529999 load imb.: force 1.9% Step Time Lambda 47530000 950600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88953e+03 1.20238e+04 1.36451e+01 6.22551e+01 -8.88191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43275e+04 -1.49944e+04 -1.23152e+05 3.05735e+04 -9.25782e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 -2.80473e+00 1.96070e-04 DD step 47534999 load imb.: force 2.7% Step Time Lambda 47535000 950700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11305e+03 1.18347e+04 1.72857e+01 5.83752e+01 -8.95641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33310e+04 -1.50073e+04 -1.22879e+05 3.04863e+04 -9.23927e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 4.29975e+00 1.97798e-04 DD step 47539999 load imb.: force 2.4% Step Time Lambda 47540000 950800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04599e+03 1.20535e+04 2.65222e+01 6.53039e+01 -8.86496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41598e+04 -1.50883e+04 -1.22706e+05 2.99600e+04 -9.27464e+04 Temperature Pressure (bar) Constr. rmsd 2.93432e+02 -9.48219e+01 1.83856e-04 DD step 47544999 load imb.: force 4.4% Step Time Lambda 47545000 950900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98583e+03 1.19635e+04 2.40625e+01 5.61698e+01 -8.94458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43737e+04 -1.51827e+04 -1.23973e+05 3.05134e+04 -9.34592e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 -4.44130e+01 2.00106e-04 DD step 47549999 load imb.: force 2.4% Step Time Lambda 47550000 951000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11061e+03 1.18275e+04 1.72882e+01 8.29075e+01 -8.90418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42979e+04 -1.50370e+04 -1.23338e+05 3.01352e+04 -9.32033e+04 Temperature Pressure (bar) Constr. rmsd 2.95147e+02 5.84711e+01 1.81527e-04 DD step 47554999 load imb.: force 2.8% Step Time Lambda 47555000 951100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01313e+03 1.21300e+04 1.57516e+01 7.35836e+01 -8.89447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49134e+04 -1.50429e+04 -1.23669e+05 3.03456e+04 -9.33229e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 1.07989e+02 2.00524e-04 DD step 47559999 load imb.: force 2.3% Step Time Lambda 47560000 951200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12161e+03 1.18847e+04 2.58767e+01 4.86058e+01 -8.96492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39543e+04 -1.49572e+04 -1.23480e+05 3.09152e+04 -9.25647e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 5.56477e+01 2.06009e-04 DD step 47564999 load imb.: force 4.2% Step Time Lambda 47565000 951300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88158e+03 1.17119e+04 1.46625e+01 7.57199e+01 -8.94368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35334e+04 -1.49433e+04 -1.23230e+05 3.08625e+04 -9.23670e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 1.17018e+02 1.82079e-04 DD step 47569999 load imb.: force 2.9% Step Time Lambda 47570000 951400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93639e+03 1.19434e+04 1.45358e+01 5.43003e+01 -8.93059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44714e+04 -1.51177e+04 -1.23946e+05 3.06386e+04 -9.33077e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 3.53102e+01 1.92793e-04 DD step 47574999 load imb.: force 3.9% Step Time Lambda 47575000 951500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15219e+03 1.18190e+04 1.64267e+01 4.07063e+01 -8.91621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37029e+04 -1.49691e+04 -1.22806e+05 3.04942e+04 -9.23115e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 4.98250e-02 1.97684e-04 DD step 47579999 load imb.: force 3.8% Step Time Lambda 47580000 951600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97448e+03 1.17573e+04 2.36174e+01 4.56695e+01 -8.95195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38437e+04 -1.48889e+04 -1.23451e+05 3.04371e+04 -9.30139e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 5.29840e+00 1.99621e-04 DD step 47584999 load imb.: force 2.5% Step Time Lambda 47585000 951700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27586e+03 1.18197e+04 1.89248e+01 6.57252e+01 -8.97772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45336e+04 -1.51300e+04 -1.24261e+05 3.05799e+04 -9.36806e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 1.07352e+02 2.02638e-04 DD step 47589999 load imb.: force 1.9% Step Time Lambda 47590000 951800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10517e+03 1.19455e+04 2.18305e+01 4.81494e+01 -8.93185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42909e+04 -1.51060e+04 -1.23595e+05 3.02385e+04 -9.33562e+04 Temperature Pressure (bar) Constr. rmsd 2.96159e+02 -2.36686e+01 1.88195e-04 DD step 47594999 load imb.: force 1.5% Step Time Lambda 47595000 951900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03230e+03 1.20406e+04 1.68586e+01 7.82647e+01 -8.91129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43797e+04 -1.51751e+04 -1.23500e+05 3.07773e+04 -9.27224e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 6.56924e+01 1.98094e-04 DD step 47599999 load imb.: force 1.8% Step Time Lambda 47600000 952000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17566e+03 1.19868e+04 1.09245e+01 6.54164e+01 -8.93042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41235e+04 -1.49151e+04 -1.23104e+05 3.07839e+04 -9.23202e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 -4.01579e+01 1.94276e-04 DD step 47604999 load imb.: force 1.3% Step Time Lambda 47605000 952100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83599e+03 1.18255e+04 1.58651e+01 8.06712e+01 -8.92647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37936e+04 -1.50288e+04 -1.23329e+05 3.09163e+04 -9.24128e+04 Temperature Pressure (bar) Constr. rmsd 3.02798e+02 -1.04783e+02 1.92483e-04 DD step 47609999 load imb.: force 1.9% Step Time Lambda 47610000 952200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84732e+03 1.18569e+04 1.68242e+01 6.43937e+01 -8.90029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39482e+04 -1.50137e+04 -1.23179e+05 3.08916e+04 -9.22878e+04 Temperature Pressure (bar) Constr. rmsd 3.02555e+02 -1.02780e+02 1.99560e-04 DD step 47614999 load imb.: force 2.9% Step Time Lambda 47615000 952300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22888e+03 1.18618e+04 2.26825e+01 6.48724e+01 -8.88049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38300e+04 -1.50556e+04 -1.22512e+05 3.04438e+04 -9.20685e+04 Temperature Pressure (bar) Constr. rmsd 2.98170e+02 1.69681e+01 1.93954e-04 DD step 47619999 load imb.: force 4.1% Step Time Lambda 47620000 952400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05919e+03 1.22165e+04 1.89553e+01 6.01345e+01 -8.86545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45395e+04 -1.51803e+04 -1.23019e+05 3.05723e+04 -9.24471e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 5.58113e+01 1.96035e-04 DD step 47624999 load imb.: force 4.0% Step Time Lambda 47625000 952500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08131e+03 1.17652e+04 1.90301e+01 4.65134e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30927e+04 -1.50163e+04 -1.22296e+05 3.11074e+04 -9.11884e+04 Temperature Pressure (bar) Constr. rmsd 3.04669e+02 -6.69316e+01 1.95241e-04 DD step 47629999 load imb.: force 4.1% Step Time Lambda 47630000 952600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16462e+03 1.16717e+04 2.53442e+01 6.15701e+01 -8.91858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39412e+04 -1.49452e+04 -1.23149e+05 2.97014e+04 -9.34474e+04 Temperature Pressure (bar) Constr. rmsd 2.90899e+02 8.53514e+00 1.83041e-04 DD step 47634999 load imb.: force 3.5% Step Time Lambda 47635000 952700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05090e+03 1.20218e+04 1.77370e+01 7.16060e+01 -8.91962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39146e+04 -1.51522e+04 -1.23101e+05 3.05751e+04 -9.25260e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 5.62358e+01 1.92383e-04 DD step 47639999 load imb.: force 2.6% Step Time Lambda 47640000 952800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10190e+03 1.18880e+04 2.11810e+01 5.03863e+01 -8.90806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.50925e+04 -1.23151e+05 3.07959e+04 -9.23555e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 5.59232e+00 2.00872e-04 DD step 47644999 load imb.: force 2.1% Step Time Lambda 47645000 952900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91232e+03 1.18676e+04 2.89647e+01 5.27462e+01 -8.86784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38823e+04 -1.48577e+04 -1.22557e+05 3.08052e+04 -9.17516e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -6.24135e+01 1.98932e-04 DD step 47649999 load imb.: force 2.4% Step Time Lambda 47650000 953000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30655e+03 1.19618e+04 2.00306e+01 6.02350e+01 -8.91935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37226e+04 -1.51543e+04 -1.22722e+05 3.10100e+04 -9.17118e+04 Temperature Pressure (bar) Constr. rmsd 3.03715e+02 -5.06427e+01 2.04346e-04 DD step 47654999 load imb.: force 3.1% Step Time Lambda 47655000 953100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07247e+03 1.20880e+04 1.61449e+01 4.28827e+01 -8.88316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39254e+04 -1.49220e+04 -1.22460e+05 3.09464e+04 -9.15131e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 3.73656e+01 2.06007e-04 DD step 47659999 load imb.: force 2.2% Step Time Lambda 47660000 953200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10963e+03 1.18153e+04 2.45666e+01 7.44564e+01 -8.88215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35850e+04 -1.49615e+04 -1.22344e+05 3.07404e+04 -9.16036e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 -2.39223e+01 1.85016e-04 DD step 47664999 load imb.: force 2.7% Step Time Lambda 47665000 953300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14344e+03 1.19694e+04 1.16301e+01 5.04813e+01 -8.91507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44243e+04 -1.52024e+04 -1.23602e+05 3.13946e+04 -9.22078e+04 Temperature Pressure (bar) Constr. rmsd 3.07482e+02 2.03854e+01 1.89760e-04 DD step 47669999 load imb.: force 3.4% Step Time Lambda 47670000 953400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23261e+03 1.19927e+04 2.01572e+01 6.41974e+01 -8.90079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39577e+04 -1.50789e+04 -1.22735e+05 3.06397e+04 -9.20951e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 -3.07261e-01 1.98990e-04 DD step 47674999 load imb.: force 3.0% Step Time Lambda 47675000 953500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99244e+03 1.16618e+04 1.97661e+01 8.18108e+01 -8.92068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31578e+04 -1.49403e+04 -1.22549e+05 3.07706e+04 -9.17786e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -6.48430e+01 2.07971e-04 DD step 47679999 load imb.: force 2.9% Step Time Lambda 47680000 953600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01234e+03 1.19870e+04 2.79110e+01 7.19125e+01 -8.90087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.51286e+04 -1.23519e+05 3.08305e+04 -9.26884e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 1.06915e+02 1.89274e-04 DD step 47684999 load imb.: force 3.7% Step Time Lambda 47685000 953700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92042e+03 1.18384e+04 2.55423e+01 4.23142e+01 -8.93001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41270e+04 -1.50014e+04 -1.23602e+05 3.08088e+04 -9.27931e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -1.24908e+01 2.03972e-04 DD step 47689999 load imb.: force 1.6% Step Time Lambda 47690000 953800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28273e+03 1.20960e+04 2.79222e+01 5.52579e+01 -8.92911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40616e+04 -1.52041e+04 -1.23095e+05 3.07723e+04 -9.23226e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 -5.45138e+01 1.94887e-04 DD step 47694999 load imb.: force 1.7% Step Time Lambda 47695000 953900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97569e+03 1.17944e+04 1.49259e+01 4.85212e+01 -8.90516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.50987e+04 -1.23234e+05 2.98649e+04 -9.33688e+04 Temperature Pressure (bar) Constr. rmsd 2.92500e+02 -1.04408e+01 1.85813e-04 DD step 47699999 load imb.: force 3.7% Step Time Lambda 47700000 954000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18792e+03 1.19333e+04 2.19686e+01 6.00988e+01 -8.93079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37615e+04 -1.51648e+04 -1.23031e+05 3.07276e+04 -9.23033e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -1.36513e+01 2.00825e-04 DD step 47704999 load imb.: force 1.8% Step Time Lambda 47705000 954100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97303e+03 1.17441e+04 1.54347e+01 4.33091e+01 -8.95440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34660e+04 -1.49851e+04 -1.23219e+05 3.05067e+04 -9.27125e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 -3.94959e+00 2.00971e-04 Writing checkpoint, step 47706200 at Mon Mar 9 04:49:23 2015 DD step 47709999 load imb.: force 2.9% Step Time Lambda 47710000 954200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12789e+03 1.19939e+04 1.41758e+01 4.09419e+01 -8.89368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39830e+04 -1.51277e+04 -1.22871e+05 3.02716e+04 -9.25989e+04 Temperature Pressure (bar) Constr. rmsd 2.96483e+02 -1.83568e+01 2.03014e-04 DD step 47714999 load imb.: force 2.9% Step Time Lambda 47715000 954300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06726e+03 1.19872e+04 1.22359e+01 8.28471e+01 -8.89673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40892e+04 -1.49732e+04 -1.22880e+05 3.05600e+04 -9.23201e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 1.09394e+02 1.92485e-04 DD step 47719999 load imb.: force 2.1% Step Time Lambda 47720000 954400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09657e+03 1.19981e+04 1.51834e+01 5.57450e+01 -8.92776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.52047e+04 -1.23558e+05 3.02070e+04 -9.33513e+04 Temperature Pressure (bar) Constr. rmsd 2.95850e+02 -3.32196e+00 2.04697e-04 DD step 47724999 load imb.: force 2.4% Step Time Lambda 47725000 954500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06028e+03 1.18183e+04 1.14128e+01 5.19831e+01 -8.94906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34820e+04 -1.52182e+04 -1.23249e+05 3.07671e+04 -9.24817e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -6.23332e+01 1.90955e-04 DD step 47729999 load imb.: force 2.1% Step Time Lambda 47730000 954600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02955e+03 1.16849e+04 1.55403e+01 7.17612e+01 -8.89486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40068e+04 -1.49375e+04 -1.23091e+05 3.11299e+04 -9.19613e+04 Temperature Pressure (bar) Constr. rmsd 3.04890e+02 -5.88467e+01 1.96336e-04 DD step 47734999 load imb.: force 2.5% Step Time Lambda 47735000 954700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08116e+03 1.19340e+04 1.26543e+01 4.51192e+01 -8.94081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37784e+04 -1.50359e+04 -1.23149e+05 3.06972e+04 -9.24521e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 7.41243e+01 1.94077e-04 DD step 47739999 load imb.: force 2.6% Step Time Lambda 47740000 954800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02601e+03 1.15893e+04 1.43299e+01 5.10700e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35928e+04 -1.48777e+04 -1.23112e+05 3.04724e+04 -9.26392e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 -1.39375e+01 1.81006e-04 DD step 47744999 load imb.: force 4.8% Step Time Lambda 47745000 954900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06552e+03 1.19901e+04 5.13596e+00 3.89223e+01 -8.95656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42300e+04 -1.50177e+04 -1.23714e+05 2.99614e+04 -9.37522e+04 Temperature Pressure (bar) Constr. rmsd 2.93445e+02 2.73062e+01 1.91305e-04 DD step 47749999 load imb.: force 2.7% Step Time Lambda 47750000 955000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05179e+03 1.19780e+04 2.37677e+01 6.91380e+01 -8.89424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43571e+04 -1.49370e+04 -1.23114e+05 3.06139e+04 -9.24998e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 6.55958e+01 1.91654e-04 DD step 47754999 load imb.: force 4.1% Step Time Lambda 47755000 955100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99587e+03 1.18132e+04 2.18254e+01 6.83733e+01 -8.92881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31131e+04 -1.48377e+04 -1.22340e+05 3.08403e+04 -9.14993e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 -1.06941e+02 1.96257e-04 DD step 47759999 load imb.: force 0.8% Step Time Lambda 47760000 955200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91147e+03 1.17691e+04 1.82470e+01 5.76363e+01 -8.98396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35648e+04 -1.49794e+04 -1.23627e+05 3.09023e+04 -9.27250e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 -4.08892e+01 1.94164e-04 DD step 47764999 load imb.: force 1.9% Step Time Lambda 47765000 955300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30580e+03 1.17561e+04 1.89337e+01 6.20761e+01 -8.94650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37972e+04 -1.50430e+04 -1.23162e+05 3.04947e+04 -9.26676e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 2.34958e+01 1.95937e-04 DD step 47769999 load imb.: force 1.9% Step Time Lambda 47770000 955400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02198e+03 1.18355e+04 1.45521e+01 4.08467e+01 -8.91229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42596e+04 -1.50118e+04 -1.23481e+05 3.04796e+04 -9.30018e+04 Temperature Pressure (bar) Constr. rmsd 2.98521e+02 -3.77309e+01 1.95837e-04 DD step 47774999 load imb.: force 3.1% Step Time Lambda 47775000 955500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43000e+03 1.19598e+04 1.50866e+01 7.25657e+01 -9.02922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38282e+04 -1.50451e+04 -1.23688e+05 3.09520e+04 -9.27360e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 8.16122e+01 1.99403e-04 DD step 47779999 load imb.: force 2.4% Step Time Lambda 47780000 955600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94382e+03 1.18356e+04 9.13923e+00 6.12053e+01 -8.97145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35617e+04 -1.49317e+04 -1.23358e+05 3.04290e+04 -9.29291e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 -5.11315e+01 1.95726e-04 DD step 47784999 load imb.: force 5.6% Step Time Lambda 47785000 955700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92883e+03 1.17503e+04 1.67967e+01 5.47813e+01 -8.90437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40349e+04 -1.49341e+04 -1.23262e+05 3.01749e+04 -9.30870e+04 Temperature Pressure (bar) Constr. rmsd 2.95536e+02 -6.06786e+01 1.89406e-04 DD step 47789999 load imb.: force 3.7% Step Time Lambda 47790000 955800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21164e+03 1.19511e+04 1.52676e+01 7.02672e+01 -8.94535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35245e+04 -1.50227e+04 -1.22752e+05 3.07425e+04 -9.20100e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 -1.44722e+01 2.02223e-04 DD step 47794999 load imb.: force 1.6% Step Time Lambda 47795000 955900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11001e+03 1.15703e+04 1.59906e+01 7.31675e+01 -8.88897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35321e+04 -1.49137e+04 -1.22566e+05 3.06041e+04 -9.19619e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 1.07015e+02 1.96613e-04 DD step 47799999 load imb.: force 1.9% Step Time Lambda 47800000 956000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19284e+03 1.19996e+04 5.72078e+00 5.68511e+01 -8.96819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37351e+04 -1.50287e+04 -1.23191e+05 3.06172e+04 -9.25735e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -3.67933e+01 2.01246e-04 DD step 47804999 load imb.: force 4.4% Step Time Lambda 47805000 956100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84907e+03 1.20601e+04 1.34686e+01 5.15016e+01 -8.91428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45893e+04 -1.50120e+04 -1.23770e+05 3.09239e+04 -9.28460e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 -3.71689e+01 2.09940e-04 DD step 47809999 load imb.: force 1.3% Step Time Lambda 47810000 956200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04592e+03 1.19054e+04 1.63573e+01 7.00302e+01 -8.93105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38455e+04 -1.50314e+04 -1.23150e+05 3.07915e+04 -9.23583e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 3.38197e+01 1.96870e-04 DD step 47814999 load imb.: force 2.4% Step Time Lambda 47815000 956300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00796e+03 1.18791e+04 2.06480e+01 5.30216e+01 -8.89830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45234e+04 -1.50420e+04 -1.23588e+05 3.03456e+04 -9.32421e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 -3.39835e+01 1.85910e-04 DD step 47819999 load imb.: force 2.7% Step Time Lambda 47820000 956400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90067e+03 1.17090e+04 2.02732e+01 5.98014e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39524e+04 -1.49924e+04 -1.23515e+05 3.02323e+04 -9.32824e+04 Temperature Pressure (bar) Constr. rmsd 2.96099e+02 -1.20974e+02 1.87985e-04 DD step 47824999 load imb.: force 3.3% Step Time Lambda 47825000 956500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18875e+03 1.16097e+04 2.19562e+01 6.25728e+01 -8.92202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39134e+04 -1.48814e+04 -1.23132e+05 3.03785e+04 -9.27536e+04 Temperature Pressure (bar) Constr. rmsd 2.97531e+02 -9.70003e+00 1.90946e-04 DD step 47829999 load imb.: force 2.1% Step Time Lambda 47830000 956600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07463e+03 1.15396e+04 1.26254e+01 4.78208e+01 -8.92101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35932e+04 -1.49742e+04 -1.23103e+05 3.11038e+04 -9.19990e+04 Temperature Pressure (bar) Constr. rmsd 3.04634e+02 1.22663e+01 1.86586e-04 DD step 47834999 load imb.: force 2.5% Step Time Lambda 47835000 956700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00823e+03 1.18971e+04 1.32096e+01 6.92563e+01 -8.95022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38727e+04 -1.49884e+04 -1.23375e+05 3.09484e+04 -9.24271e+04 Temperature Pressure (bar) Constr. rmsd 3.03112e+02 -4.37046e+01 1.93054e-04 DD step 47839999 load imb.: force 1.8% Step Time Lambda 47840000 956800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01748e+03 1.17649e+04 1.48507e+01 8.34201e+01 -8.94991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34993e+04 -1.48486e+04 -1.22966e+05 3.06031e+04 -9.23633e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 -3.62884e+01 2.05470e-04 DD step 47844999 load imb.: force 5.2% Step Time Lambda 47845000 956900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07155e+03 1.21966e+04 1.86455e+01 6.85130e+01 -8.94550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.51839e+04 -1.23999e+05 3.08869e+04 -9.31124e+04 Temperature Pressure (bar) Constr. rmsd 3.02510e+02 3.28409e+01 2.05115e-04 DD step 47849999 load imb.: force 2.4% Step Time Lambda 47850000 957000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07582e+03 1.19336e+04 2.25704e+01 5.85582e+01 -8.98594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37971e+04 -1.50585e+04 -1.23624e+05 3.07812e+04 -9.28432e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 -1.12569e+02 1.94844e-04 DD step 47854999 load imb.: force 2.6% Step Time Lambda 47855000 957100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95141e+03 1.17132e+04 1.38181e+01 4.37054e+01 -8.94109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43420e+04 -1.48886e+04 -1.23919e+05 3.06882e+04 -9.32311e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 -2.66154e+01 1.93121e-04 DD step 47859999 load imb.: force 2.1% Step Time Lambda 47860000 957200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09094e+03 1.18867e+04 1.19901e+01 4.53638e+01 -8.95279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43411e+04 -1.50937e+04 -1.23928e+05 3.05736e+04 -9.33541e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 -1.42122e+01 1.95874e-04 DD step 47864999 load imb.: force 2.1% Step Time Lambda 47865000 957300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98276e+03 1.17962e+04 8.02791e+00 4.75612e+01 -8.89766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36112e+04 -1.49352e+04 -1.22689e+05 3.05179e+04 -9.21707e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 -7.36634e+01 1.97928e-04 DD step 47869999 load imb.: force 2.2% Step Time Lambda 47870000 957400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81240e+03 1.17991e+04 1.42542e+01 4.12545e+01 -8.89377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38006e+04 -1.50247e+04 -1.23096e+05 3.07310e+04 -9.23649e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -2.14460e+01 1.80266e-04 DD step 47874999 load imb.: force 4.1% Step Time Lambda 47875000 957500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96879e+03 1.19354e+04 1.86565e+01 4.95350e+01 -8.92698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39639e+04 -1.49497e+04 -1.23211e+05 3.06959e+04 -9.25151e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 1.78408e+01 1.95010e-04 DD step 47879999 load imb.: force 2.0% Step Time Lambda 47880000 957600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07677e+03 1.18235e+04 1.46768e+01 6.70612e+01 -8.89797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41694e+04 -1.51138e+04 -1.23281e+05 3.01887e+04 -9.30922e+04 Temperature Pressure (bar) Constr. rmsd 2.95671e+02 7.71169e+01 1.91305e-04 DD step 47884999 load imb.: force 2.4% Step Time Lambda 47885000 957700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94808e+03 1.19442e+04 1.64788e+01 7.78731e+01 -8.91330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38022e+04 -1.50820e+04 -1.23031e+05 3.05738e+04 -9.24568e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 2.96149e+01 1.98208e-04 DD step 47889999 load imb.: force 3.9% Step Time Lambda 47890000 957800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17907e+03 1.17380e+04 1.54942e+01 5.12906e+01 -8.92863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37891e+04 -1.50098e+04 -1.23101e+05 3.03945e+04 -9.27069e+04 Temperature Pressure (bar) Constr. rmsd 2.97687e+02 -1.54353e+01 1.93054e-04 DD step 47894999 load imb.: force 2.2% Step Time Lambda 47895000 957900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15362e+03 1.19942e+04 1.28929e+01 5.23598e+01 -8.86050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45438e+04 -1.51576e+04 -1.23093e+05 3.03456e+04 -9.27479e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 8.13745e+01 1.87146e-04 DD step 47899999 load imb.: force 3.0% Step Time Lambda 47900000 958000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90788e+03 1.19635e+04 1.67618e+01 4.91565e+01 -8.91826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35123e+04 -1.50089e+04 -1.22766e+05 3.07448e+04 -9.20217e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 -5.06964e+01 2.02053e-04 DD step 47904999 load imb.: force 2.3% Step Time Lambda 47905000 958100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20621e+03 1.18029e+04 9.72110e+00 4.76982e+01 -8.91375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36857e+04 -1.50209e+04 -1.22778e+05 3.06056e+04 -9.21720e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 2.73215e+01 1.99505e-04 Writing checkpoint, step 47905780 at Mon Mar 9 05:04:23 2015 DD step 47909999 load imb.: force 1.7% Step Time Lambda 47910000 958200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96637e+03 1.17355e+04 1.48993e+01 5.78295e+01 -8.97650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34314e+04 -1.49313e+04 -1.23353e+05 3.12868e+04 -9.20664e+04 Temperature Pressure (bar) Constr. rmsd 3.06426e+02 -5.79321e+00 2.03438e-04 DD step 47914999 load imb.: force 2.0% Step Time Lambda 47915000 958300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08425e+03 1.18325e+04 7.63702e+00 5.03589e+01 -8.94549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31235e+04 -1.49368e+04 -1.22540e+05 3.07922e+04 -9.17483e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -8.68234e+01 2.03431e-04 DD step 47919999 load imb.: force 2.9% Step Time Lambda 47920000 958400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16445e+03 1.21714e+04 1.63512e+01 5.85753e+01 -8.90116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44670e+04 -1.51388e+04 -1.23207e+05 3.04005e+04 -9.28062e+04 Temperature Pressure (bar) Constr. rmsd 2.97745e+02 -3.65447e+01 2.08520e-04 DD step 47924999 load imb.: force 2.5% Step Time Lambda 47925000 958500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21993e+03 1.19289e+04 2.05016e+01 7.05997e+01 -8.90845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.50404e+04 -1.22977e+05 3.10679e+04 -9.19087e+04 Temperature Pressure (bar) Constr. rmsd 3.04282e+02 3.23200e+01 2.11196e-04 DD step 47929999 load imb.: force 3.0% Step Time Lambda 47930000 958600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24582e+03 1.19215e+04 2.17350e+01 5.68654e+01 -8.89237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40033e+04 -1.51149e+04 -1.22796e+05 3.05721e+04 -9.22238e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -5.03527e+01 1.90699e-04 DD step 47934999 load imb.: force 1.7% Step Time Lambda 47935000 958700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05537e+03 1.17307e+04 2.06280e+01 6.33898e+01 -8.98525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30760e+04 -1.50261e+04 -1.23084e+05 3.02259e+04 -9.28586e+04 Temperature Pressure (bar) Constr. rmsd 2.96035e+02 -1.62179e+01 1.95588e-04 DD step 47939999 load imb.: force 3.1% Step Time Lambda 47940000 958800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05678e+03 1.19337e+04 1.12567e+01 4.55107e+01 -8.89162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42705e+04 -1.50718e+04 -1.23211e+05 3.03078e+04 -9.29034e+04 Temperature Pressure (bar) Constr. rmsd 2.96837e+02 1.07700e+02 1.97034e-04 DD step 47944999 load imb.: force 3.0% Step Time Lambda 47945000 958900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97319e+03 1.19582e+04 1.07288e+01 6.41467e+01 -8.93100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38064e+04 -1.50093e+04 -1.23119e+05 3.07246e+04 -9.23947e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 -3.16140e+01 1.98131e-04 DD step 47949999 load imb.: force 2.0% Step Time Lambda 47950000 959000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01532e+03 1.16785e+04 2.33992e+01 5.58604e+01 -8.93960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33952e+04 -1.48943e+04 -1.22912e+05 3.04290e+04 -9.24834e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 4.49135e+01 2.08111e-04 DD step 47954999 load imb.: force 1.3% Step Time Lambda 47955000 959100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11153e+03 1.19254e+04 2.59105e+01 6.06291e+01 -8.94008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40159e+04 -1.49127e+04 -1.23206e+05 3.08410e+04 -9.23649e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 -5.88388e+01 1.94586e-04 DD step 47959999 load imb.: force 2.7% Step Time Lambda 47960000 959200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18308e+03 1.17045e+04 1.21930e+01 5.05930e+01 -8.95612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35116e+04 -1.50333e+04 -1.23156e+05 3.05356e+04 -9.26201e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 -8.44623e+01 1.90164e-04 DD step 47964999 load imb.: force 3.4% Step Time Lambda 47965000 959300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92521e+03 1.18094e+04 1.38256e+01 6.70039e+01 -8.90905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35353e+04 -1.49694e+04 -1.22780e+05 3.03758e+04 -9.24039e+04 Temperature Pressure (bar) Constr. rmsd 2.97504e+02 -2.33152e+00 1.91980e-04 DD step 47969999 load imb.: force 3.0% Step Time Lambda 47970000 959400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04666e+03 1.18155e+04 1.90922e+01 6.82276e+01 -8.95623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37722e+04 -1.49005e+04 -1.23286e+05 3.09531e+04 -9.23325e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 -1.16413e+02 2.09672e-04 DD step 47974999 load imb.: force 2.2% Step Time Lambda 47975000 959500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91728e+03 1.17529e+04 1.28133e+01 6.59733e+01 -8.93280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39021e+04 -1.49036e+04 -1.23385e+05 3.09415e+04 -9.24432e+04 Temperature Pressure (bar) Constr. rmsd 3.03044e+02 2.44749e+01 1.96098e-04 DD step 47979999 load imb.: force 1.8% Step Time Lambda 47980000 959600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86094e+03 1.17732e+04 9.55437e+00 5.55763e+01 -8.94378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36129e+04 -1.49609e+04 -1.23312e+05 3.03210e+04 -9.29913e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 -5.18217e+01 2.04851e-04 DD step 47984999 load imb.: force 1.1% Step Time Lambda 47985000 959700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07868e+03 1.18507e+04 1.70196e+01 6.52491e+01 -8.94211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35327e+04 -1.49266e+04 -1.22869e+05 3.05531e+04 -9.23158e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 2.61823e+01 1.94332e-04 DD step 47989999 load imb.: force 2.5% Step Time Lambda 47990000 959800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97377e+03 1.18578e+04 1.71983e+01 4.59751e+01 -8.88233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40639e+04 -1.50087e+04 -1.23001e+05 3.07950e+04 -9.22062e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 7.50943e+01 2.16535e-04 DD step 47994999 load imb.: force 1.7% Step Time Lambda 47995000 959900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91857e+03 1.19655e+04 1.75342e+01 4.93238e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38951e+04 -1.50095e+04 -1.23271e+05 3.04909e+04 -9.27804e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 8.95605e+01 1.96211e-04 DD step 47999999 load imb.: force 2.4% Step Time Lambda 48000000 960000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08225e+03 1.18414e+04 1.74602e+01 5.75860e+01 -8.92378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42732e+04 -1.50264e+04 -1.23539e+05 3.05950e+04 -9.29437e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -1.12732e+02 1.98106e-04 DD step 48004999 load imb.: force 2.6% Step Time Lambda 48005000 960100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88802e+03 1.20700e+04 1.61786e+01 6.14330e+01 -8.95314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40429e+04 -1.51050e+04 -1.23644e+05 3.06518e+04 -9.29919e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 -1.69210e+02 1.93382e-04 DD step 48009999 load imb.: force 3.1% Step Time Lambda 48010000 960200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91632e+03 1.21239e+04 2.65885e+01 5.82201e+01 -8.97924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.49365e+04 -1.24640e+05 3.05559e+04 -9.40841e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 1.20843e+01 2.11272e-04 DD step 48014999 load imb.: force 1.7% Step Time Lambda 48015000 960300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22930e+03 1.19540e+04 2.20125e+01 4.78096e+01 -8.94136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37168e+04 -1.50725e+04 -1.22950e+05 3.07513e+04 -9.21985e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 8.15600e+01 2.05991e-04 DD step 48019999 load imb.: force 4.4% Step Time Lambda 48020000 960400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29556e+03 1.18671e+04 7.16173e+00 6.79606e+01 -8.94675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33641e+04 -1.51242e+04 -1.22718e+05 3.05374e+04 -9.21806e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 -4.31858e+01 1.92975e-04 DD step 48024999 load imb.: force 2.7% Step Time Lambda 48025000 960500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08316e+03 1.20031e+04 1.80342e+01 5.09769e+01 -8.93551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42127e+04 -1.50763e+04 -1.23489e+05 3.08614e+04 -9.26275e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 3.63219e+01 2.01375e-04 DD step 48029999 load imb.: force 1.5% Step Time Lambda 48030000 960600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97733e+03 1.20004e+04 1.66669e+01 5.75313e+01 -8.96330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37439e+04 -1.50089e+04 -1.23334e+05 3.09194e+04 -9.24145e+04 Temperature Pressure (bar) Constr. rmsd 3.02828e+02 -4.08415e+01 1.97782e-04 DD step 48034999 load imb.: force 3.5% Step Time Lambda 48035000 960700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10303e+03 1.19898e+04 2.03994e+01 8.44454e+01 -8.94645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43564e+04 -1.51434e+04 -1.23767e+05 3.03831e+04 -9.33836e+04 Temperature Pressure (bar) Constr. rmsd 2.97575e+02 -3.44371e+00 1.90338e-04 DD step 48039999 load imb.: force 2.0% Step Time Lambda 48040000 960800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07963e+03 1.20687e+04 2.11250e+01 8.14361e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45787e+04 -1.51724e+04 -1.23989e+05 3.07639e+04 -9.32251e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 1.50296e+01 2.01130e-04 DD step 48044999 load imb.: force 1.8% Step Time Lambda 48045000 960900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89147e+03 1.20035e+04 1.20207e+01 6.19942e+01 -8.90650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37647e+04 -1.50440e+04 -1.22905e+05 3.05021e+04 -9.24026e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -6.16696e+01 2.01490e-04 DD step 48049999 load imb.: force 2.4% Step Time Lambda 48050000 961000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19041e+03 1.19642e+04 1.50124e+01 8.18452e+01 -8.98094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36131e+04 -1.51346e+04 -1.23306e+05 3.11047e+04 -9.22009e+04 Temperature Pressure (bar) Constr. rmsd 3.04643e+02 -9.93484e+01 2.04908e-04 DD step 48054999 load imb.: force 2.5% Step Time Lambda 48055000 961100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13340e+03 1.19420e+04 5.49747e+00 6.25471e+01 -8.93524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46507e+04 -1.51575e+04 -1.24017e+05 3.08238e+04 -9.31933e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 -3.70065e+01 2.04356e-04 DD step 48059999 load imb.: force 2.3% Step Time Lambda 48060000 961200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95325e+03 1.17954e+04 2.06309e+01 6.51676e+01 -8.92532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38532e+04 -1.49186e+04 -1.23191e+05 3.10049e+04 -9.21857e+04 Temperature Pressure (bar) Constr. rmsd 3.03665e+02 -1.65272e+01 2.07041e-04 DD step 48064999 load imb.: force 2.5% Step Time Lambda 48065000 961300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08032e+03 1.18013e+04 1.02271e+01 8.50914e+01 -8.95989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37879e+04 -1.49831e+04 -1.23393e+05 3.08296e+04 -9.25633e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 -3.33041e+00 1.86689e-04 DD step 48069999 load imb.: force 2.7% Step Time Lambda 48070000 961400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92171e+03 1.20343e+04 5.42978e+00 6.29319e+01 -8.93338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32736e+04 -1.49855e+04 -1.22568e+05 3.07754e+04 -9.17931e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 -8.51687e+00 1.97454e-04 DD step 48074999 load imb.: force 2.1% Step Time Lambda 48075000 961500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22996e+03 1.19768e+04 1.71827e+01 6.04568e+01 -8.93446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44320e+04 -1.51413e+04 -1.23634e+05 3.08899e+04 -9.27436e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 7.30510e-01 1.82036e-04 DD step 48079999 load imb.: force 3.1% Step Time Lambda 48080000 961600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93577e+03 1.19553e+04 1.70357e+01 5.89089e+01 -8.93947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38743e+04 -1.49569e+04 -1.23259e+05 3.12065e+04 -9.20525e+04 Temperature Pressure (bar) Constr. rmsd 3.05640e+02 5.39059e+01 2.14089e-04 DD step 48084999 load imb.: force 1.8% Step Time Lambda 48085000 961700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92050e+03 1.18497e+04 2.83148e+01 8.10596e+01 -8.92248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39032e+04 -1.49571e+04 -1.23206e+05 3.08101e+04 -9.23954e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 6.72043e+00 2.04862e-04 DD step 48089999 load imb.: force 1.9% Step Time Lambda 48090000 961800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96628e+03 1.19064e+04 1.69810e+01 6.65438e+01 -8.98624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33855e+04 -1.50063e+04 -1.23298e+05 3.04359e+04 -9.28621e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -7.14868e+01 2.04024e-04 DD step 48094999 load imb.: force 3.8% Step Time Lambda 48095000 961900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99098e+03 1.20651e+04 2.34329e+01 8.74678e+01 -8.92409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42424e+04 -1.50745e+04 -1.23391e+05 3.07713e+04 -9.26196e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 -4.12881e+01 1.98575e-04 DD step 48099999 load imb.: force 2.2% Step Time Lambda 48100000 962000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03604e+03 1.20594e+04 1.65039e+01 4.69126e+01 -8.95672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.51596e+04 -1.23930e+05 3.04051e+04 -9.35244e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 -3.81869e+00 1.91674e-04 DD step 48104999 load imb.: force 3.2% Step Time Lambda 48105000 962100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15564e+03 1.18406e+04 2.50063e+01 7.29957e+01 -8.88103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44820e+04 -1.51186e+04 -1.23317e+05 3.09314e+04 -9.23853e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 6.35015e+00 2.02972e-04 Writing checkpoint, step 48105340 at Mon Mar 9 05:19:23 2015 DD step 48109999 load imb.: force 2.1% Step Time Lambda 48110000 962200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19724e+03 1.19317e+04 2.19724e+01 5.23114e+01 -8.94315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44317e+04 -1.50435e+04 -1.23704e+05 3.09613e+04 -9.27422e+04 Temperature Pressure (bar) Constr. rmsd 3.03238e+02 5.09347e+01 2.09863e-04 DD step 48114999 load imb.: force 2.2% Step Time Lambda 48115000 962300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99517e+03 1.19664e+04 9.87165e+00 6.21257e+01 -8.88498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.50892e+04 -1.23527e+05 3.06677e+04 -9.28594e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 4.70799e+01 1.97073e-04 DD step 48119999 load imb.: force 2.1% Step Time Lambda 48120000 962400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81966e+03 1.19735e+04 1.59042e+01 5.16160e+01 -8.94862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44511e+04 -1.50475e+04 -1.24124e+05 3.05543e+04 -9.35699e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 -4.41574e+01 1.91687e-04 DD step 48124999 load imb.: force 2.0% Step Time Lambda 48125000 962500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21442e+03 1.16387e+04 2.41900e+01 6.38917e+01 -8.95972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30482e+04 -1.49411e+04 -1.22645e+05 3.03219e+04 -9.23234e+04 Temperature Pressure (bar) Constr. rmsd 2.96976e+02 1.66953e+01 1.94277e-04 DD step 48129999 load imb.: force 2.1% Step Time Lambda 48130000 962600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90483e+03 1.20096e+04 3.42919e+01 6.19867e+01 -8.90614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37331e+04 -1.49567e+04 -1.22740e+05 3.11950e+04 -9.15454e+04 Temperature Pressure (bar) Constr. rmsd 3.05527e+02 -1.17431e+02 2.05459e-04 DD step 48134999 load imb.: force 2.9% Step Time Lambda 48135000 962700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00283e+03 1.17478e+04 2.53624e+01 4.66085e+01 -8.95139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39176e+04 -1.49596e+04 -1.23569e+05 3.08645e+04 -9.27041e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 2.68630e+01 2.00356e-04 DD step 48139999 load imb.: force 1.6% Step Time Lambda 48140000 962800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12651e+03 1.18188e+04 1.85446e+01 5.40416e+01 -8.85612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.50294e+04 -1.22974e+05 3.03355e+04 -9.26387e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 1.20682e+02 1.96565e-04 DD step 48144999 load imb.: force 2.8% Step Time Lambda 48145000 962900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20973e+03 1.20864e+04 2.23201e+01 6.74925e+01 -8.96482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43454e+04 -1.52482e+04 -1.23856e+05 3.08181e+04 -9.30379e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 5.28925e+01 2.05207e-04 DD step 48149999 load imb.: force 2.4% Step Time Lambda 48150000 963000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15180e+03 1.18277e+04 1.87164e+01 6.88456e+01 -8.95585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44183e+04 -1.51824e+04 -1.24092e+05 3.07169e+04 -9.33754e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 2.01784e+01 1.96603e-04 DD step 48154999 load imb.: force 3.5% Step Time Lambda 48155000 963100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11027e+03 1.19687e+04 8.56902e+00 5.53329e+01 -8.89292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44932e+04 -1.51086e+04 -1.23388e+05 3.09088e+04 -9.24794e+04 Temperature Pressure (bar) Constr. rmsd 3.02724e+02 -8.11823e+00 1.88812e-04 DD step 48159999 load imb.: force 3.2% Step Time Lambda 48160000 963200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98890e+03 1.18796e+04 2.63179e+01 7.15900e+01 -8.85705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39586e+04 -1.49537e+04 -1.22516e+05 3.11639e+04 -9.13525e+04 Temperature Pressure (bar) Constr. rmsd 3.05223e+02 7.85877e+01 2.00864e-04 DD step 48164999 load imb.: force 2.2% Step Time Lambda 48165000 963300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14896e+03 1.19571e+04 1.76831e+01 5.20299e+01 -8.97435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35390e+04 -1.49718e+04 -1.23079e+05 3.05200e+04 -9.25585e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -4.63860e+01 1.92443e-04 DD step 48169999 load imb.: force 2.6% Step Time Lambda 48170000 963400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93713e+03 1.18018e+04 1.76031e+01 4.72912e+01 -8.91329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43529e+04 -1.49952e+04 -1.23677e+05 3.09213e+04 -9.27559e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 2.27230e+01 1.98946e-04 DD step 48174999 load imb.: force 1.7% Step Time Lambda 48175000 963500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01180e+03 1.19592e+04 1.63893e+01 7.18589e+01 -8.92370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38598e+04 -1.50424e+04 -1.23080e+05 3.00384e+04 -9.30416e+04 Temperature Pressure (bar) Constr. rmsd 2.94200e+02 5.91131e+01 1.97665e-04 DD step 48179999 load imb.: force 1.8% Step Time Lambda 48180000 963600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94906e+03 1.20325e+04 1.81471e+01 4.53767e+01 -8.90793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44865e+04 -1.50621e+04 -1.23583e+05 3.05573e+04 -9.30255e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 5.46958e+01 1.94629e-04 DD step 48184999 load imb.: force 2.5% Step Time Lambda 48185000 963700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12926e+03 1.20788e+04 2.67963e+01 4.77043e+01 -8.95099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.51410e+04 -1.23448e+05 3.09187e+04 -9.25295e+04 Temperature Pressure (bar) Constr. rmsd 3.02821e+02 -6.13548e+01 2.00369e-04 DD step 48189999 load imb.: force 1.2% Step Time Lambda 48190000 963800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29048e+03 1.18947e+04 1.54162e+01 6.34218e+01 -8.89799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43926e+04 -1.50327e+04 -1.23141e+05 2.98796e+04 -9.32615e+04 Temperature Pressure (bar) Constr. rmsd 2.92644e+02 6.92527e+01 1.93055e-04 DD step 48194999 load imb.: force 1.8% Step Time Lambda 48195000 963900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03123e+03 1.17720e+04 1.95174e+01 4.40292e+01 -8.97826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31814e+04 -1.49277e+04 -1.23025e+05 3.10676e+04 -9.19573e+04 Temperature Pressure (bar) Constr. rmsd 3.04280e+02 -1.56172e+02 1.97741e-04 DD step 48199999 load imb.: force 4.0% Step Time Lambda 48200000 964000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12146e+03 1.19826e+04 1.50529e+01 7.29959e+01 -8.95118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38833e+04 -1.49780e+04 -1.23181e+05 3.07637e+04 -9.24173e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -7.09856e+01 1.83357e-04 DD step 48204999 load imb.: force 5.2% Step Time Lambda 48205000 964100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15392e+03 1.18444e+04 2.10051e+01 6.34110e+01 -8.95166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42797e+04 -1.51127e+04 -1.23826e+05 3.05466e+04 -9.32798e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 1.13062e+01 1.95478e-04 DD step 48209999 load imb.: force 4.0% Step Time Lambda 48210000 964200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04961e+03 1.18406e+04 1.72485e+01 4.17330e+01 -8.93035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34438e+04 -1.49454e+04 -1.22744e+05 3.08981e+04 -9.18454e+04 Temperature Pressure (bar) Constr. rmsd 3.02619e+02 1.19784e+01 1.90348e-04 DD step 48214999 load imb.: force 1.6% Step Time Lambda 48215000 964300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86126e+03 1.18150e+04 1.21649e+01 6.67394e+01 -8.93749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39693e+04 -1.48817e+04 -1.23471e+05 3.09312e+04 -9.25395e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 3.66608e+01 1.98166e-04 DD step 48219999 load imb.: force 3.4% Step Time Lambda 48220000 964400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89841e+03 1.19726e+04 3.07318e+01 6.16399e+01 -8.87648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39696e+04 -1.49566e+04 -1.22728e+05 3.01981e+04 -9.25295e+04 Temperature Pressure (bar) Constr. rmsd 2.95764e+02 7.40505e+01 1.95197e-04 DD step 48224999 load imb.: force 4.9% Step Time Lambda 48225000 964500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22789e+03 1.19289e+04 6.28432e+00 4.86221e+01 -8.95788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41103e+04 -1.50563e+04 -1.23534e+05 3.04237e+04 -9.31100e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 -4.30855e+01 1.90630e-04 DD step 48229999 load imb.: force 2.9% Step Time Lambda 48230000 964600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86821e+03 1.20510e+04 1.06536e+01 8.07460e+01 -8.90279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41793e+04 -1.50122e+04 -1.23209e+05 3.09855e+04 -9.22235e+04 Temperature Pressure (bar) Constr. rmsd 3.03475e+02 2.52413e+01 1.98273e-04 DD step 48234999 load imb.: force 2.9% Step Time Lambda 48235000 964700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03850e+03 1.19606e+04 1.37953e+01 6.77151e+01 -8.98381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44908e+04 -1.50621e+04 -1.24310e+05 3.06170e+04 -9.36934e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 6.84081e+01 1.95527e-04 DD step 48239999 load imb.: force 3.7% Step Time Lambda 48240000 964800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15802e+03 1.21300e+04 7.60339e+00 3.65424e+01 -8.95282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43972e+04 -1.51410e+04 -1.23734e+05 3.10885e+04 -9.26457e+04 Temperature Pressure (bar) Constr. rmsd 3.04484e+02 -3.91568e+01 2.02262e-04 DD step 48244999 load imb.: force 2.6% Step Time Lambda 48245000 964900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20113e+03 1.17805e+04 1.66755e+01 7.46114e+01 -8.93144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36644e+04 -1.49565e+04 -1.22862e+05 3.08075e+04 -9.20550e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 2.68859e+00 1.97824e-04 DD step 48249999 load imb.: force 4.7% Step Time Lambda 48250000 965000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19534e+03 1.17852e+04 1.06818e+01 5.84757e+01 -8.98316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45764e+04 -1.51193e+04 -1.24478e+05 3.09235e+04 -9.35541e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 1.32095e+02 1.89587e-04 DD step 48254999 load imb.: force 2.7% Step Time Lambda 48255000 965100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18637e+03 1.18327e+04 1.71848e+01 7.22491e+01 -8.97194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36786e+04 -1.50807e+04 -1.23370e+05 3.04099e+04 -9.29602e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 -3.61025e+01 1.87144e-04 DD step 48259999 load imb.: force 3.2% Step Time Lambda 48260000 965200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11193e+03 1.20298e+04 1.93170e+01 5.79899e+01 -8.94178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45427e+04 -1.52011e+04 -1.23942e+05 3.08866e+04 -9.30558e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 3.57456e+01 1.92031e-04 DD step 48264999 load imb.: force 3.6% Step Time Lambda 48265000 965300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14574e+03 1.17291e+04 3.10385e+01 3.60727e+01 -8.92393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32218e+04 -1.49038e+04 -1.22423e+05 3.07455e+04 -9.16775e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 -1.52343e+01 2.15890e-04 DD step 48269999 load imb.: force 1.1% Step Time Lambda 48270000 965400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21308e+03 1.19347e+04 2.27977e+01 4.71267e+01 -8.95756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39446e+04 -1.50315e+04 -1.23334e+05 3.06441e+04 -9.26900e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -3.56440e+00 1.98654e-04 DD step 48274999 load imb.: force 3.7% Step Time Lambda 48275000 965500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09301e+03 1.15877e+04 1.74547e+01 6.41527e+01 -8.94635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30870e+04 -1.47995e+04 -1.22588e+05 3.06199e+04 -9.19677e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -2.20039e+00 2.04489e-04 DD step 48279999 load imb.: force 1.0% Step Time Lambda 48280000 965600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.19206e+04 1.23881e+01 5.47826e+01 -8.88080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47788e+04 -1.51142e+04 -1.23645e+05 3.06838e+04 -9.29608e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 3.72549e+01 1.92721e-04 DD step 48284999 load imb.: force 2.0% Step Time Lambda 48285000 965700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17289e+03 1.17833e+04 2.62140e+01 6.59838e+01 -8.88140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37972e+04 -1.50875e+04 -1.22650e+05 3.03039e+04 -9.23464e+04 Temperature Pressure (bar) Constr. rmsd 2.96800e+02 7.26197e+01 1.98749e-04 DD step 48289999 load imb.: force 2.3% Step Time Lambda 48290000 965800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12007e+03 1.21291e+04 8.78632e+00 7.06455e+01 -8.96697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37403e+04 -1.50414e+04 -1.23123e+05 3.06633e+04 -9.24596e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 -5.39342e+01 2.08565e-04 DD step 48294999 load imb.: force 2.9% Step Time Lambda 48295000 965900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95512e+03 1.19492e+04 1.68490e+01 6.88717e+01 -9.00880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39826e+04 -1.49787e+04 -1.24059e+05 3.03834e+04 -9.36758e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 -1.10126e+02 1.90875e-04 DD step 48299999 load imb.: force 3.5% Step Time Lambda 48300000 966000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11680e+03 1.16879e+04 1.76857e+01 4.26137e+01 -8.94864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34737e+04 -1.49103e+04 -1.23005e+05 3.05689e+04 -9.24364e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 1.93846e+01 1.89501e-04 Writing checkpoint, step 48304750 at Mon Mar 9 05:34:23 2015 DD step 48304999 load imb.: force 4.3% Step Time Lambda 48305000 966100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97799e+03 1.18436e+04 1.05060e+01 5.45307e+01 -8.97878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39974e+04 -1.50459e+04 -1.23944e+05 3.04653e+04 -9.34791e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 -8.26834e+01 1.99492e-04 DD step 48309999 load imb.: force 4.4% Step Time Lambda 48310000 966200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18253e+03 1.20080e+04 1.43422e+01 3.47930e+01 -8.88338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40690e+04 -1.50920e+04 -1.22755e+05 3.05107e+04 -9.22444e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 2.35437e+01 1.96830e-04 DD step 48314999 load imb.: force 2.4% Step Time Lambda 48315000 966300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08827e+03 1.19323e+04 1.85565e+01 3.91290e+01 -8.93461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37943e+04 -1.50790e+04 -1.23141e+05 3.05207e+04 -9.26205e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 1.12632e+01 1.89304e-04 DD step 48319999 load imb.: force 2.4% Step Time Lambda 48320000 966400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92291e+03 1.19007e+04 2.85619e+01 5.96892e+01 -8.92602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37770e+04 -1.49663e+04 -1.23092e+05 3.07444e+04 -9.23474e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 1.40219e+02 1.99565e-04 DD step 48324999 load imb.: force 3.3% Step Time Lambda 48325000 966500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07865e+03 1.19021e+04 2.90218e+01 6.58410e+01 -8.89531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42443e+04 -1.50801e+04 -1.23202e+05 3.01114e+04 -9.30905e+04 Temperature Pressure (bar) Constr. rmsd 2.94914e+02 3.70421e+01 1.88894e-04 DD step 48329999 load imb.: force 2.7% Step Time Lambda 48330000 966600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19247e+03 1.18434e+04 1.98620e+01 7.66946e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38618e+04 -1.51818e+04 -1.23198e+05 3.07848e+04 -9.24131e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 1.91001e+01 1.93032e-04 DD step 48334999 load imb.: force 3.2% Step Time Lambda 48335000 966700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85767e+03 1.17144e+04 2.16572e+01 4.09673e+01 -8.93443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41055e+04 -1.48654e+04 -1.23681e+05 3.04167e+04 -9.32638e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 7.51748e+01 1.88316e-04 DD step 48339999 load imb.: force 2.6% Step Time Lambda 48340000 966800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15291e+03 1.18696e+04 2.42548e+01 4.06677e+01 -8.94652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34387e+04 -1.49749e+04 -1.22791e+05 3.05408e+04 -9.22505e+04 Temperature Pressure (bar) Constr. rmsd 2.99120e+02 -1.08646e+02 1.86754e-04 DD step 48344999 load imb.: force 2.3% Step Time Lambda 48345000 966900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15522e+03 1.18787e+04 2.49226e+01 6.53725e+01 -8.98253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42853e+04 -1.49826e+04 -1.23969e+05 3.06725e+04 -9.32965e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 7.84674e+00 1.93018e-04 DD step 48349999 load imb.: force 3.3% Step Time Lambda 48350000 967000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97642e+03 1.17656e+04 2.07698e+01 5.49246e+01 -8.96298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38994e+04 -1.48948e+04 -1.23606e+05 3.07030e+04 -9.29032e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 1.15113e+02 2.04485e-04 DD step 48354999 load imb.: force 2.7% Step Time Lambda 48355000 967100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94414e+03 1.17845e+04 2.37515e+01 4.93139e+01 -8.87553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.49797e+04 -1.22999e+05 3.03112e+04 -9.26880e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 6.78931e+01 1.87377e-04 DD step 48359999 load imb.: force 2.4% Step Time Lambda 48360000 967200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07051e+03 1.19997e+04 1.74057e+01 4.85636e+01 -8.97397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44317e+04 -1.50555e+04 -1.24091e+05 3.04761e+04 -9.36146e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 4.54942e+01 1.87624e-04 DD step 48364999 load imb.: force 3.5% Step Time Lambda 48365000 967300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24526e+03 1.20489e+04 3.52304e+01 4.04183e+01 -8.92775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37519e+04 -1.50902e+04 -1.22750e+05 3.04754e+04 -9.22743e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 4.58368e+00 2.09463e-04 DD step 48369999 load imb.: force 2.1% Step Time Lambda 48370000 967400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96557e+03 1.16902e+04 2.03992e+01 5.83292e+01 -8.91325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35427e+04 -1.49025e+04 -1.22843e+05 3.06470e+04 -9.21962e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 3.51460e+01 1.96075e-04 DD step 48374999 load imb.: force 2.5% Step Time Lambda 48375000 967500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97445e+03 1.16687e+04 1.23182e+01 6.07169e+01 -8.92988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30225e+04 -1.48168e+04 -1.22422e+05 3.11529e+04 -9.12689e+04 Temperature Pressure (bar) Constr. rmsd 3.05115e+02 2.92226e+01 1.89327e-04 DD step 48379999 load imb.: force 2.7% Step Time Lambda 48380000 967600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25400e+03 1.18806e+04 2.02270e+01 5.94840e+01 -8.93312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37759e+04 -1.50664e+04 -1.22959e+05 3.09576e+04 -9.20016e+04 Temperature Pressure (bar) Constr. rmsd 3.03202e+02 -3.09338e+01 1.98536e-04 DD step 48384999 load imb.: force 1.4% Step Time Lambda 48385000 967700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03383e+03 1.19307e+04 1.48267e+01 3.71889e+01 -8.89024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37100e+04 -1.51036e+04 -1.22699e+05 3.03763e+04 -9.23231e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 1.20453e+01 1.94277e-04 DD step 48389999 load imb.: force 3.8% Step Time Lambda 48390000 967800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09409e+03 1.18611e+04 2.40817e+01 6.17516e+01 -8.94760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44340e+04 -1.51446e+04 -1.24014e+05 3.07903e+04 -9.32233e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 4.04657e+01 1.89516e-04 DD step 48394999 load imb.: force 3.1% Step Time Lambda 48395000 967900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11021e+03 1.17623e+04 3.07260e+01 5.51630e+01 -8.97077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41251e+04 -1.51009e+04 -1.23975e+05 3.01336e+04 -9.38419e+04 Temperature Pressure (bar) Constr. rmsd 2.95131e+02 6.03149e+00 1.95225e-04 DD step 48399999 load imb.: force 3.2% Step Time Lambda 48400000 968000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03924e+03 1.20931e+04 2.84225e+01 5.79231e+01 -9.00341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38540e+04 -1.50247e+04 -1.23694e+05 3.07974e+04 -9.28968e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 -8.40344e+01 2.03610e-04 DD step 48404999 load imb.: force 3.1% Step Time Lambda 48405000 968100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03341e+03 1.18129e+04 1.87453e+01 6.54173e+01 -8.99586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32247e+04 -1.49796e+04 -1.23232e+05 3.06905e+04 -9.25419e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 2.88363e+01 1.89805e-04 DD step 48409999 load imb.: force 2.7% Step Time Lambda 48410000 968200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96983e+03 1.17497e+04 2.26918e+01 6.17248e+01 -8.93914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37307e+04 -1.49795e+04 -1.23298e+05 3.08126e+04 -9.24851e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 2.13200e+01 1.88926e-04 DD step 48414999 load imb.: force 2.3% Step Time Lambda 48415000 968300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13345e+03 1.19247e+04 1.94900e+01 6.60840e+01 -8.92815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39177e+04 -1.50930e+04 -1.23149e+05 2.98942e+04 -9.32543e+04 Temperature Pressure (bar) Constr. rmsd 2.92787e+02 1.78302e+01 1.92697e-04 DD step 48419999 load imb.: force 2.1% Step Time Lambda 48420000 968400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11777e+03 1.19507e+04 1.22274e+01 5.05048e+01 -8.90648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38094e+04 -1.51211e+04 -1.22864e+05 3.06188e+04 -9.22454e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 -6.46088e+01 1.95312e-04 DD step 48424999 load imb.: force 3.5% Step Time Lambda 48425000 968500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10391e+03 1.18148e+04 1.74768e+01 6.78810e+01 -8.93665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41660e+04 -1.50849e+04 -1.23613e+05 3.08126e+04 -9.28008e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 -5.05402e+01 1.97730e-04 DD step 48429999 load imb.: force 2.2% Step Time Lambda 48430000 968600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81157e+03 1.18369e+04 2.17156e+01 6.05252e+01 -8.88961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41061e+04 -1.50810e+04 -1.23352e+05 3.05314e+04 -9.28210e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 2.89686e+01 2.10316e-04 DD step 48434999 load imb.: force 2.8% Step Time Lambda 48435000 968700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17550e+03 1.17573e+04 1.63608e+01 4.70322e+01 -8.90056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41714e+04 -1.50045e+04 -1.23185e+05 3.08233e+04 -9.23620e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 1.01047e+02 2.03562e-04 DD step 48439999 load imb.: force 3.0% Step Time Lambda 48440000 968800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97128e+03 1.16608e+04 2.61920e+01 6.67167e+01 -8.99217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31158e+04 -1.48748e+04 -1.23187e+05 3.05419e+04 -9.26454e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 2.32075e+01 1.93538e-04 DD step 48444999 load imb.: force 3.3% Step Time Lambda 48445000 968900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06127e+03 1.19021e+04 1.85926e+01 7.48069e+01 -8.98237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43203e+04 -1.50478e+04 -1.24135e+05 3.08717e+04 -9.32633e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 1.44586e+02 2.04939e-04 DD step 48449999 load imb.: force 4.3% Step Time Lambda 48450000 969000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86374e+03 1.18680e+04 2.61169e+01 5.12225e+01 -8.92137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41391e+04 -1.48682e+04 -1.23412e+05 3.08914e+04 -9.25204e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 8.33837e+01 1.86691e-04 DD step 48454999 load imb.: force 1.9% Step Time Lambda 48455000 969100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27491e+03 1.17909e+04 1.97644e+01 6.66783e+01 -8.91568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38603e+04 -1.51122e+04 -1.22977e+05 3.06255e+04 -9.23515e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -2.01854e+01 2.04815e-04 DD step 48459999 load imb.: force 3.3% Step Time Lambda 48460000 969200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15184e+03 1.20368e+04 1.50732e+01 4.43206e+01 -8.92037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44599e+04 -1.50956e+04 -1.23511e+05 3.08840e+04 -9.26272e+04 Temperature Pressure (bar) Constr. rmsd 3.02481e+02 -1.11326e+02 1.90342e-04 DD step 48464999 load imb.: force 5.2% Step Time Lambda 48465000 969300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95078e+03 1.19459e+04 1.35607e+01 9.36413e+01 -8.93565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43185e+04 -1.50646e+04 -1.23736e+05 3.02243e+04 -9.35114e+04 Temperature Pressure (bar) Constr. rmsd 2.96020e+02 6.51451e+00 2.01373e-04 DD step 48469999 load imb.: force 1.6% Step Time Lambda 48470000 969400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88164e+03 1.18211e+04 3.13536e+01 6.19327e+01 -8.91044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42594e+04 -1.49947e+04 -1.23562e+05 2.99699e+04 -9.35926e+04 Temperature Pressure (bar) Constr. rmsd 2.93528e+02 1.55346e+01 1.88802e-04 DD step 48474999 load imb.: force 3.0% Step Time Lambda 48475000 969500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84564e+03 1.17066e+04 3.35214e+01 6.61491e+01 -8.93793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34984e+04 -1.48715e+04 -1.23097e+05 3.05761e+04 -9.25211e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 -4.57116e+01 1.95876e-04 DD step 48479999 load imb.: force 5.6% Step Time Lambda 48480000 969600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98882e+03 1.18994e+04 2.02084e+01 5.36414e+01 -8.86274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38823e+04 -1.49926e+04 -1.22540e+05 3.09548e+04 -9.15855e+04 Temperature Pressure (bar) Constr. rmsd 3.03175e+02 -7.77619e+00 1.97928e-04 DD step 48484999 load imb.: force 3.7% Step Time Lambda 48485000 969700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86364e+03 1.18642e+04 1.69822e+01 5.86202e+01 -8.92293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41341e+04 -1.49452e+04 -1.23505e+05 3.07603e+04 -9.27448e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 4.50238e+01 1.94464e-04 DD step 48489999 load imb.: force 1.8% Step Time Lambda 48490000 969800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07188e+03 1.20982e+04 1.81586e+01 6.94407e+01 -8.93471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.51353e+04 -1.23516e+05 3.03738e+04 -9.31421e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 2.00943e+01 1.89066e-04 DD step 48494999 load imb.: force 1.7% Step Time Lambda 48495000 969900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94923e+03 1.20596e+04 1.72230e+01 6.79768e+01 -8.94208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39644e+04 -1.50658e+04 -1.23357e+05 3.07771e+04 -9.25799e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 -4.86855e+01 1.95209e-04 DD step 48499999 load imb.: force 1.3% Step Time Lambda 48500000 970000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90409e+03 1.17643e+04 1.90407e+01 5.82373e+01 -8.86474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37270e+04 -1.48343e+04 -1.22463e+05 3.02323e+04 -9.22306e+04 Temperature Pressure (bar) Constr. rmsd 2.96099e+02 1.23889e+01 1.99774e-04 Writing checkpoint, step 48504220 at Mon Mar 9 05:49:23 2015 DD step 48504999 load imb.: force 3.2% Step Time Lambda 48505000 970100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97151e+03 1.19860e+04 8.74845e+00 6.72046e+01 -8.90995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41289e+04 -1.49859e+04 -1.23181e+05 3.05669e+04 -9.26139e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 -7.76614e+01 1.99721e-04 DD step 48509999 load imb.: force 2.7% Step Time Lambda 48510000 970200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98746e+03 1.20670e+04 1.27003e+01 5.43098e+01 -8.96233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.51014e+04 -1.23542e+05 3.06721e+04 -9.28699e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 -8.25036e+01 1.90751e-04 DD step 48514999 load imb.: force 2.1% Step Time Lambda 48515000 970300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13365e+03 1.16396e+04 1.34730e+01 4.00558e+01 -8.93915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36304e+04 -1.49942e+04 -1.23189e+05 3.10742e+04 -9.21150e+04 Temperature Pressure (bar) Constr. rmsd 3.04344e+02 1.00003e+02 2.05946e-04 DD step 48519999 load imb.: force 3.3% Step Time Lambda 48520000 970400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04258e+03 1.17802e+04 1.16166e+01 5.25477e+01 -8.86852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39170e+04 -1.48540e+04 -1.22569e+05 3.07081e+04 -9.18612e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 5.42557e+01 2.12042e-04 DD step 48524999 load imb.: force 2.7% Step Time Lambda 48525000 970500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91669e+03 1.17860e+04 1.20646e+01 6.75155e+01 -8.97875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34622e+04 -1.49502e+04 -1.23418e+05 3.05767e+04 -9.28409e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 2.60514e+01 2.06119e-04 DD step 48529999 load imb.: force 1.9% Step Time Lambda 48530000 970600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95053e+03 1.17150e+04 1.23342e+01 6.68655e+01 -8.88777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33429e+04 -1.48523e+04 -1.22328e+05 3.09478e+04 -9.13804e+04 Temperature Pressure (bar) Constr. rmsd 3.03106e+02 -3.40951e+01 1.96394e-04 DD step 48534999 load imb.: force 2.0% Step Time Lambda 48535000 970700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14263e+03 1.18894e+04 1.34186e+01 7.50634e+01 -8.98099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37315e+04 -1.51246e+04 -1.23545e+05 3.06778e+04 -9.28677e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 -1.44474e+01 1.90096e-04 DD step 48539999 load imb.: force 0.8% Step Time Lambda 48540000 970800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99810e+03 1.19780e+04 2.35977e+01 6.62125e+01 -8.92434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35461e+04 -1.49125e+04 -1.22636e+05 3.04763e+04 -9.21598e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -6.82029e+01 1.98417e-04 DD step 48544999 load imb.: force 2.2% Step Time Lambda 48545000 970900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14331e+03 1.20685e+04 1.49730e+01 4.70791e+01 -8.97135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35581e+04 -1.50522e+04 -1.23050e+05 3.06299e+04 -9.24200e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 -2.92496e+01 1.95428e-04 DD step 48549999 load imb.: force 4.6% Step Time Lambda 48550000 971000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06281e+03 1.18276e+04 1.12987e+01 6.88401e+01 -8.94288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38762e+04 -1.49157e+04 -1.23250e+05 3.07188e+04 -9.25314e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 6.47334e+01 1.90415e-04 DD step 48554999 load imb.: force 2.3% Step Time Lambda 48555000 971100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05855e+03 1.19967e+04 1.24483e+01 6.77593e+01 -8.90598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38051e+04 -1.50797e+04 -1.22809e+05 3.10090e+04 -9.18001e+04 Temperature Pressure (bar) Constr. rmsd 3.03706e+02 -3.83192e+01 2.01196e-04 DD step 48559999 load imb.: force 1.9% Step Time Lambda 48560000 971200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96252e+03 1.18656e+04 2.38650e+01 6.40786e+01 -8.95227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35215e+04 -1.49977e+04 -1.23126e+05 3.05214e+04 -9.26043e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 -9.43361e+00 2.00794e-04 DD step 48564999 load imb.: force 1.3% Step Time Lambda 48565000 971300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03813e+03 1.19796e+04 1.76467e+01 5.92710e+01 -8.98051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41265e+04 -1.50330e+04 -1.23870e+05 3.06668e+04 -9.32031e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 3.74539e+01 1.86857e-04 DD step 48569999 load imb.: force 2.2% Step Time Lambda 48570000 971400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11609e+03 1.18693e+04 1.15014e+01 5.67222e+01 -8.92358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41230e+04 -1.50443e+04 -1.23350e+05 3.02285e+04 -9.31210e+04 Temperature Pressure (bar) Constr. rmsd 2.96062e+02 -4.80885e+01 1.85455e-04 DD step 48574999 load imb.: force 1.4% Step Time Lambda 48575000 971500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04569e+03 1.18110e+04 1.73191e+01 3.65965e+01 -8.91816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46635e+04 -1.49626e+04 -1.23897e+05 3.02856e+04 -9.36114e+04 Temperature Pressure (bar) Constr. rmsd 2.96620e+02 -6.74146e-02 1.87056e-04 DD step 48579999 load imb.: force 1.4% Step Time Lambda 48580000 971600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00419e+03 1.18683e+04 1.02841e+01 6.69396e+01 -8.95354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38084e+04 -1.49382e+04 -1.23332e+05 3.09635e+04 -9.23688e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 -2.55615e+01 2.01325e-04 DD step 48584999 load imb.: force 2.8% Step Time Lambda 48585000 971700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19946e+03 1.20070e+04 1.42437e+01 5.31223e+01 -8.97327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44207e+04 -1.50234e+04 -1.23903e+05 3.04970e+04 -9.34060e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 5.71579e+01 2.03485e-04 DD step 48589999 load imb.: force 3.4% Step Time Lambda 48590000 971800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11323e+03 1.18558e+04 1.53554e+01 5.92919e+01 -9.00479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40390e+04 -1.50157e+04 -1.24059e+05 3.06182e+04 -9.34407e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 5.98103e+01 1.95039e-04 DD step 48594999 load imb.: force 2.2% Step Time Lambda 48595000 971900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98700e+03 1.19256e+04 1.59424e+01 5.90713e+01 -8.93623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40188e+04 -1.49747e+04 -1.23368e+05 3.06669e+04 -9.27012e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 -1.16163e+00 1.91367e-04 DD step 48599999 load imb.: force 2.8% Step Time Lambda 48600000 972000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11118e+03 1.19186e+04 1.81920e+01 6.27832e+01 -8.90056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44151e+04 -1.51600e+04 -1.23470e+05 3.05068e+04 -9.29631e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 5.45227e+01 1.91048e-04 DD step 48604999 load imb.: force 4.7% Step Time Lambda 48605000 972100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20069e+03 1.18385e+04 8.66402e+00 6.30684e+01 -8.96555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36943e+04 -1.50738e+04 -1.23313e+05 3.10165e+04 -9.22962e+04 Temperature Pressure (bar) Constr. rmsd 3.03779e+02 3.06117e+01 2.02985e-04 DD step 48609999 load imb.: force 3.0% Step Time Lambda 48610000 972200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16792e+03 1.17991e+04 6.83297e+00 4.76298e+01 -8.96172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39487e+04 -1.49528e+04 -1.23497e+05 3.11483e+04 -9.23489e+04 Temperature Pressure (bar) Constr. rmsd 3.05070e+02 2.95056e+01 1.98366e-04 DD step 48614999 load imb.: force 2.1% Step Time Lambda 48615000 972300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90415e+03 1.17438e+04 1.78787e+01 5.07599e+01 -8.94176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37156e+04 -1.48732e+04 -1.23290e+05 3.08036e+04 -9.24863e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -6.06328e+01 2.03278e-04 DD step 48619999 load imb.: force 3.6% Step Time Lambda 48620000 972400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11227e+03 1.18515e+04 1.86462e+01 5.99879e+01 -8.96415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37124e+04 -1.50259e+04 -1.23337e+05 3.09247e+04 -9.24128e+04 Temperature Pressure (bar) Constr. rmsd 3.02880e+02 -4.07646e+01 2.04444e-04 DD step 48624999 load imb.: force 3.6% Step Time Lambda 48625000 972500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03658e+03 1.19761e+04 1.71255e+01 4.88587e+01 -8.88807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38302e+04 -1.50654e+04 -1.22698e+05 3.07412e+04 -9.19563e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 -3.75787e+01 1.99043e-04 DD step 48629999 load imb.: force 1.1% Step Time Lambda 48630000 972600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91513e+03 1.20948e+04 1.34030e+01 4.42052e+01 -8.93589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37795e+04 -1.49769e+04 -1.23048e+05 3.10318e+04 -9.20159e+04 Temperature Pressure (bar) Constr. rmsd 3.03929e+02 -1.39437e+02 1.99545e-04 DD step 48634999 load imb.: force 3.5% Step Time Lambda 48635000 972700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10118e+03 1.17990e+04 1.28087e+01 6.46144e+01 -8.95023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38359e+04 -1.50591e+04 -1.23420e+05 3.05614e+04 -9.28583e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 -6.10683e+01 1.94180e-04 DD step 48639999 load imb.: force 3.5% Step Time Lambda 48640000 972800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26103e+03 1.20647e+04 7.60355e+00 6.42159e+01 -8.95141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41594e+04 -1.51527e+04 -1.23429e+05 3.07644e+04 -9.26642e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 -2.64415e+01 2.06280e-04 DD step 48644999 load imb.: force 3.1% Step Time Lambda 48645000 972900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97473e+03 1.18969e+04 1.29452e+01 5.82952e+01 -8.94095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40837e+04 -1.50236e+04 -1.23574e+05 3.07175e+04 -9.28565e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 -8.64935e+00 2.00161e-04 DD step 48649999 load imb.: force 1.9% Step Time Lambda 48650000 973000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96912e+03 1.19042e+04 3.10312e+01 5.59921e+01 -8.88858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40464e+04 -1.50638e+04 -1.23036e+05 3.05097e+04 -9.25260e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 -1.43466e+01 1.92216e-04 DD step 48654999 load imb.: force 3.1% Step Time Lambda 48655000 973100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09106e+03 1.18634e+04 1.71807e+01 4.52247e+01 -8.92253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42391e+04 -1.51175e+04 -1.23565e+05 3.03480e+04 -9.32170e+04 Temperature Pressure (bar) Constr. rmsd 2.97232e+02 7.61760e+01 1.97154e-04 DD step 48659999 load imb.: force 3.2% Step Time Lambda 48660000 973200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18742e+03 1.17615e+04 1.26791e+01 4.40394e+01 -8.94529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33856e+04 -1.50239e+04 -1.22857e+05 3.02756e+04 -9.25811e+04 Temperature Pressure (bar) Constr. rmsd 2.96522e+02 -2.45983e+02 2.04112e-04 DD step 48664999 load imb.: force 2.4% Step Time Lambda 48665000 973300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11188e+03 1.18850e+04 2.08116e+01 4.95385e+01 -8.95012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43246e+04 -1.50191e+04 -1.23778e+05 3.09968e+04 -9.27809e+04 Temperature Pressure (bar) Constr. rmsd 3.03586e+02 -6.07342e+00 2.03670e-04 DD step 48669999 load imb.: force 3.3% Step Time Lambda 48670000 973400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03867e+03 1.21320e+04 1.75628e+01 5.21171e+01 -8.92429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45272e+04 -1.52345e+04 -1.23764e+05 3.06719e+04 -9.30925e+04 Temperature Pressure (bar) Constr. rmsd 3.00404e+02 -5.31119e+01 1.91805e-04 DD step 48674999 load imb.: force 3.5% Step Time Lambda 48675000 973500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11294e+03 1.19441e+04 1.13612e+01 6.51511e+01 -8.97821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42381e+04 -1.50873e+04 -1.23974e+05 3.01523e+04 -9.38217e+04 Temperature Pressure (bar) Constr. rmsd 2.95314e+02 6.32312e+01 1.91855e-04 DD step 48679999 load imb.: force 1.9% Step Time Lambda 48680000 973600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15677e+03 1.18367e+04 1.12310e+01 6.54700e+01 -8.94016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33578e+04 -1.49747e+04 -1.22664e+05 3.09165e+04 -9.17474e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 -4.54419e+01 2.03632e-04 DD step 48684999 load imb.: force 2.4% Step Time Lambda 48685000 973700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11154e+03 1.19189e+04 1.70194e+01 7.52612e+01 -8.97206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34563e+04 -1.50388e+04 -1.23093e+05 3.04407e+04 -9.26523e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 1.17243e+01 2.06339e-04 DD step 48689999 load imb.: force 4.2% Step Time Lambda 48690000 973800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02781e+03 1.18177e+04 1.85771e+01 7.23522e+01 -8.92215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41026e+04 -1.50488e+04 -1.23436e+05 3.07335e+04 -9.27030e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 9.94249e+01 1.95103e-04 DD step 48694999 load imb.: force 3.0% Step Time Lambda 48695000 973900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12309e+03 1.17930e+04 2.38728e+01 4.72749e+01 -9.01929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36387e+04 -1.47951e+04 -1.23639e+05 3.06534e+04 -9.29861e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 6.52555e+01 1.99591e-04 DD step 48699999 load imb.: force 1.7% Step Time Lambda 48700000 974000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99262e+03 1.21754e+04 2.91548e+01 5.53954e+01 -8.94167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44725e+04 -1.51526e+04 -1.23789e+05 3.05831e+04 -9.32061e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 2.76731e+00 2.00793e-04 Writing checkpoint, step 48703710 at Mon Mar 9 06:04:23 2015 DD step 48704999 load imb.: force 2.8% Step Time Lambda 48705000 974100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07794e+03 1.20681e+04 1.28994e+01 5.61139e+01 -8.86031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43589e+04 -1.50920e+04 -1.22839e+05 3.03438e+04 -9.24951e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 -1.42732e+01 1.98225e-04 DD step 48709999 load imb.: force 2.1% Step Time Lambda 48710000 974200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96171e+03 1.18860e+04 2.59849e+01 4.96626e+01 -8.94446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36195e+04 -1.49914e+04 -1.23132e+05 3.05826e+04 -9.25494e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -7.76602e+01 1.95516e-04 DD step 48714999 load imb.: force 3.9% Step Time Lambda 48715000 974300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91995e+03 1.19600e+04 3.29881e+01 6.58140e+01 -8.91501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42751e+04 -1.49592e+04 -1.23406e+05 3.03598e+04 -9.30459e+04 Temperature Pressure (bar) Constr. rmsd 2.97347e+02 -9.81329e+01 1.96943e-04 DD step 48719999 load imb.: force 3.1% Step Time Lambda 48720000 974400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04399e+03 1.16861e+04 1.83575e+01 3.84620e+01 -8.94341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34608e+04 -1.47786e+04 -1.22887e+05 2.97673e+04 -9.31193e+04 Temperature Pressure (bar) Constr. rmsd 2.91544e+02 3.38379e+01 1.86288e-04 DD step 48724999 load imb.: force 2.1% Step Time Lambda 48725000 974500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33019e+03 1.20122e+04 3.13336e+01 5.48999e+01 -9.00069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37344e+04 -1.50525e+04 -1.23365e+05 3.09373e+04 -9.24280e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 -9.22690e+01 1.94506e-04 DD step 48729999 load imb.: force 4.1% Step Time Lambda 48730000 974600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10701e+03 1.18981e+04 1.59453e+01 5.09590e+01 -8.92308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45358e+04 -1.49263e+04 -1.23621e+05 3.04832e+04 -9.31378e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 1.95305e+01 1.98525e-04 DD step 48734999 load imb.: force 2.8% Step Time Lambda 48735000 974700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09185e+03 1.17234e+04 1.81842e+01 5.19836e+01 -9.00435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34259e+04 -1.49151e+04 -1.23499e+05 3.02946e+04 -9.32044e+04 Temperature Pressure (bar) Constr. rmsd 2.96709e+02 3.72304e+01 1.96272e-04 DD step 48739999 load imb.: force 2.4% Step Time Lambda 48740000 974800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84252e+03 1.18007e+04 1.14490e+01 5.47522e+01 -8.94795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39030e+04 -1.48145e+04 -1.23488e+05 3.06949e+04 -9.27926e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 2.31251e+01 1.93613e-04 DD step 48744999 load imb.: force 2.3% Step Time Lambda 48745000 974900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22487e+03 1.19329e+04 9.78139e+00 6.03140e+01 -8.92480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43542e+04 -1.50068e+04 -1.23381e+05 3.07244e+04 -9.26568e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 1.92004e+01 1.96242e-04 DD step 48749999 load imb.: force 2.6% Step Time Lambda 48750000 975000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80858e+03 1.17739e+04 1.00212e+01 6.29399e+01 -8.92631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38035e+04 -1.48949e+04 -1.23306e+05 3.11300e+04 -9.21761e+04 Temperature Pressure (bar) Constr. rmsd 3.04890e+02 -9.82860e+01 2.16600e-04 DD step 48754999 load imb.: force 3.0% Step Time Lambda 48755000 975100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34669e+03 1.19614e+04 1.93270e+01 5.65991e+01 -8.92599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35917e+04 -1.51574e+04 -1.22625e+05 3.05392e+04 -9.20858e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -5.66099e+00 1.98927e-04 DD step 48759999 load imb.: force 2.8% Step Time Lambda 48760000 975200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04141e+03 1.17234e+04 2.50695e+01 6.70685e+01 -8.94231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38802e+04 -1.48363e+04 -1.23283e+05 3.06882e+04 -9.25944e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 4.73795e+01 2.05878e-04 DD step 48764999 load imb.: force 2.1% Step Time Lambda 48765000 975300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09209e+03 1.20394e+04 1.73621e+01 5.40594e+01 -8.92624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38539e+04 -1.51823e+04 -1.23096e+05 3.05034e+04 -9.25922e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 -4.06724e+01 1.90853e-04 DD step 48769999 load imb.: force 2.5% Step Time Lambda 48770000 975400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00828e+03 1.19871e+04 1.95798e+01 6.99659e+01 -8.87583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42854e+04 -1.50721e+04 -1.23031e+05 3.03108e+04 -9.27200e+04 Temperature Pressure (bar) Constr. rmsd 2.96868e+02 7.31873e-01 1.98426e-04 DD step 48774999 load imb.: force 3.6% Step Time Lambda 48775000 975500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01207e+03 1.20635e+04 1.26068e+01 4.81969e+01 -8.92272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44464e+04 -1.52682e+04 -1.23805e+05 3.10166e+04 -9.27888e+04 Temperature Pressure (bar) Constr. rmsd 3.03780e+02 -3.60692e+01 2.05850e-04 DD step 48779999 load imb.: force 2.8% Step Time Lambda 48780000 975600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26563e+03 1.21381e+04 1.36749e+01 4.73569e+01 -8.90115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43468e+04 -1.53412e+04 -1.23235e+05 3.09187e+04 -9.23161e+04 Temperature Pressure (bar) Constr. rmsd 3.02821e+02 -6.01439e+01 2.07124e-04 DD step 48784999 load imb.: force 1.5% Step Time Lambda 48785000 975700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03615e+03 1.18357e+04 2.40041e+01 7.26897e+01 -8.89605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40580e+04 -1.49383e+04 -1.22988e+05 3.03082e+04 -9.26801e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 -1.18754e+00 1.94202e-04 DD step 48789999 load imb.: force 3.4% Step Time Lambda 48790000 975800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20053e+03 1.21346e+04 1.23761e+01 6.55438e+01 -8.88520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46577e+04 -1.52515e+04 -1.23348e+05 3.07984e+04 -9.25498e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 1.97489e+01 1.95891e-04 DD step 48794999 load imb.: force 2.5% Step Time Lambda 48795000 975900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08397e+03 1.20696e+04 1.66898e+01 6.06817e+01 -8.92948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41168e+04 -1.50253e+04 -1.23206e+05 3.03287e+04 -9.28772e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 3.15110e+01 1.98626e-04 DD step 48799999 load imb.: force 3.3% Step Time Lambda 48800000 976000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01459e+03 1.18141e+04 3.07278e+01 4.85483e+01 -8.94054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36746e+04 -1.50431e+04 -1.23215e+05 3.01525e+04 -9.30626e+04 Temperature Pressure (bar) Constr. rmsd 2.95317e+02 6.04688e+00 2.04894e-04 DD step 48804999 load imb.: force 1.8% Step Time Lambda 48805000 976100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04070e+03 1.19523e+04 2.43813e+01 5.51201e+01 -8.94937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40543e+04 -1.51256e+04 -1.23601e+05 3.11719e+04 -9.24292e+04 Temperature Pressure (bar) Constr. rmsd 3.05301e+02 1.32883e+00 2.05948e-04 DD step 48809999 load imb.: force 2.6% Step Time Lambda 48810000 976200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98949e+03 1.19632e+04 2.27772e+01 7.80711e+01 -8.91531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42278e+04 -1.50403e+04 -1.23368e+05 3.09561e+04 -9.24116e+04 Temperature Pressure (bar) Constr. rmsd 3.03187e+02 -1.97047e+01 1.90649e-04 DD step 48814999 load imb.: force 1.4% Step Time Lambda 48815000 976300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10853e+03 1.20651e+04 7.60405e+00 7.24918e+01 -8.89693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39111e+04 -1.50004e+04 -1.22627e+05 3.11248e+04 -9.15023e+04 Temperature Pressure (bar) Constr. rmsd 3.04840e+02 -7.96744e+01 1.98852e-04 DD step 48819999 load imb.: force 2.1% Step Time Lambda 48820000 976400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22802e+03 1.19286e+04 1.17937e+01 6.37666e+01 -8.84731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46076e+04 -1.49926e+04 -1.22841e+05 3.05858e+04 -9.22553e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 6.53304e+01 2.06328e-04 DD step 48824999 load imb.: force 3.9% Step Time Lambda 48825000 976500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95532e+03 1.20697e+04 1.76593e+01 6.19512e+01 -8.91932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38721e+04 -1.50541e+04 -1.23015e+05 3.08499e+04 -9.21649e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 -7.65671e+01 1.89322e-04 DD step 48829999 load imb.: force 2.0% Step Time Lambda 48830000 976600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15336e+03 1.18628e+04 8.91350e+00 5.80599e+01 -8.90798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41102e+04 -1.49617e+04 -1.23069e+05 3.05554e+04 -9.25132e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 -2.12405e+01 1.91543e-04 DD step 48834999 load imb.: force 1.8% Step Time Lambda 48835000 976700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68357e+03 1.18560e+04 8.85901e+00 6.75326e+01 -8.87448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41652e+04 -1.47811e+04 -1.23075e+05 3.09301e+04 -9.21451e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 -5.75056e+01 2.03148e-04 DD step 48839999 load imb.: force 2.8% Step Time Lambda 48840000 976800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14812e+03 1.18281e+04 1.82166e+01 4.98262e+01 -8.95014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36817e+04 -1.50021e+04 -1.23141e+05 3.11386e+04 -9.20022e+04 Temperature Pressure (bar) Constr. rmsd 3.04975e+02 5.26301e+01 2.00085e-04 DD step 48844999 load imb.: force 2.8% Step Time Lambda 48845000 976900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08713e+03 1.19684e+04 1.03877e+01 5.68397e+01 -8.89081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42180e+04 -1.50857e+04 -1.23089e+05 3.06316e+04 -9.24574e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -3.15252e+01 2.01886e-04 DD step 48849999 load imb.: force 3.9% Step Time Lambda 48850000 977000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30669e+03 1.20316e+04 1.24930e+01 4.99914e+01 -8.92004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37291e+04 -1.50195e+04 -1.22548e+05 3.07552e+04 -9.17929e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 1.16833e+02 1.97392e-04 DD step 48854999 load imb.: force 2.7% Step Time Lambda 48855000 977100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12763e+03 1.20536e+04 5.83453e+00 6.56661e+01 -8.94218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41322e+04 -1.50718e+04 -1.23373e+05 3.04247e+04 -9.29484e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 -1.41521e+00 1.95045e-04 DD step 48859999 load imb.: force 2.2% Step Time Lambda 48860000 977200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06148e+03 1.18298e+04 2.69710e+01 6.90997e+01 -8.97397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40406e+04 -1.49319e+04 -1.23725e+05 3.09321e+04 -9.27927e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 1.94849e+01 2.13151e-04 DD step 48864999 load imb.: force 2.7% Step Time Lambda 48865000 977300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05739e+03 1.19023e+04 1.56860e+01 7.39499e+01 -8.91986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35812e+04 -1.51627e+04 -1.22893e+05 3.04084e+04 -9.24847e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 -2.26693e+01 1.98027e-04 DD step 48869999 load imb.: force 2.0% Step Time Lambda 48870000 977400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90772e+03 1.20767e+04 1.58520e+01 9.05329e+01 -8.93868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37656e+04 -1.51031e+04 -1.23165e+05 3.04797e+04 -9.26851e+04 Temperature Pressure (bar) Constr. rmsd 2.98521e+02 -1.04240e+01 1.97384e-04 DD step 48874999 load imb.: force 1.6% Step Time Lambda 48875000 977500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99817e+03 1.17503e+04 1.05239e+01 5.53366e+01 -8.95086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33181e+04 -1.49550e+04 -1.22967e+05 3.08240e+04 -9.21434e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 -3.45216e+01 1.98642e-04 DD step 48879999 load imb.: force 3.4% Step Time Lambda 48880000 977600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27993e+03 1.18680e+04 2.87635e+01 5.53262e+01 -8.98711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32026e+04 -1.49878e+04 -1.22829e+05 3.07364e+04 -9.20930e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 9.47453e+01 1.94851e-04 DD step 48884999 load imb.: force 2.9% Step Time Lambda 48885000 977700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08412e+03 1.18906e+04 1.94325e+01 5.52230e+01 -8.89005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35744e+04 -1.49931e+04 -1.22419e+05 3.06008e+04 -9.18177e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 -3.34667e+01 1.94437e-04 DD step 48889999 load imb.: force 1.9% Step Time Lambda 48890000 977800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01616e+03 1.19297e+04 1.81077e+01 5.87602e+01 -8.88279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38540e+04 -1.51132e+04 -1.22772e+05 3.09078e+04 -9.18646e+04 Temperature Pressure (bar) Constr. rmsd 3.02714e+02 -4.18459e+01 1.94188e-04 DD step 48894999 load imb.: force 2.2% Step Time Lambda 48895000 977900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07960e+03 1.18244e+04 1.25777e+01 7.18031e+01 -8.93899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35076e+04 -1.50458e+04 -1.22955e+05 3.03791e+04 -9.25758e+04 Temperature Pressure (bar) Constr. rmsd 2.97536e+02 2.09725e+01 1.86518e-04 DD step 48899999 load imb.: force 2.4% Step Time Lambda 48900000 978000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99613e+03 1.18079e+04 5.87758e+00 6.64605e+01 -8.95574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34709e+04 -1.49140e+04 -1.23066e+05 3.06749e+04 -9.23911e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -9.94757e+01 1.95466e-04 Writing checkpoint, step 48903225 at Mon Mar 9 06:19:23 2015 DD step 48904999 load imb.: force 3.7% Step Time Lambda 48905000 978100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96685e+03 1.19139e+04 8.73251e+00 5.66180e+01 -8.89160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40364e+04 -1.51158e+04 -1.23122e+05 3.06020e+04 -9.25200e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 1.97396e-01 1.89471e-04 DD step 48909999 load imb.: force 3.6% Step Time Lambda 48910000 978200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07080e+03 1.20140e+04 7.55049e+00 6.76436e+01 -9.00113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39880e+04 -1.52043e+04 -1.24044e+05 3.01529e+04 -9.38907e+04 Temperature Pressure (bar) Constr. rmsd 2.95320e+02 -7.35911e+01 1.92821e-04 DD step 48914999 load imb.: force 1.8% Step Time Lambda 48915000 978300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08354e+03 1.19200e+04 1.14229e+01 5.83370e+01 -8.92458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38428e+04 -1.50922e+04 -1.23107e+05 3.06412e+04 -9.24662e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 4.31817e+01 1.90339e-04 DD step 48919999 load imb.: force 2.7% Step Time Lambda 48920000 978400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94436e+03 1.21546e+04 2.66864e+01 7.00732e+01 -8.93000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43040e+04 -1.51436e+04 -1.23552e+05 3.06855e+04 -9.28665e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -5.74190e+01 1.88575e-04 DD step 48924999 load imb.: force 1.6% Step Time Lambda 48925000 978500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25345e+03 1.18253e+04 1.73262e+01 6.83913e+01 -8.97405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41951e+04 -1.51325e+04 -1.23904e+05 3.03337e+04 -9.35700e+04 Temperature Pressure (bar) Constr. rmsd 2.97091e+02 3.32193e+01 2.05473e-04 DD step 48929999 load imb.: force 2.0% Step Time Lambda 48930000 978600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04131e+03 1.17396e+04 1.84587e+01 5.46213e+01 -8.95940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38397e+04 -1.50117e+04 -1.23591e+05 3.10568e+04 -9.25347e+04 Temperature Pressure (bar) Constr. rmsd 3.04173e+02 -3.14917e+01 1.96006e-04 DD step 48934999 load imb.: force 3.2% Step Time Lambda 48935000 978700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07686e+03 1.18701e+04 2.25885e+01 5.20518e+01 -8.91169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38828e+04 -1.49293e+04 -1.22908e+05 3.12207e+04 -9.16868e+04 Temperature Pressure (bar) Constr. rmsd 3.05779e+02 5.01221e+01 2.03605e-04 DD step 48939999 load imb.: force 3.0% Step Time Lambda 48940000 978800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97849e+03 1.17584e+04 1.82360e+01 8.48094e+01 -8.93703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33102e+04 -1.49275e+04 -1.22768e+05 3.09494e+04 -9.18187e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 1.97057e+01 1.92840e-04 DD step 48944999 load imb.: force 1.8% Step Time Lambda 48945000 978900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09964e+03 1.17730e+04 1.19136e+01 5.42747e+01 -8.97111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38614e+04 -1.49405e+04 -1.23574e+05 3.07356e+04 -9.28386e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 2.90225e+01 1.88675e-04 DD step 48949999 load imb.: force 3.1% Step Time Lambda 48950000 979000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87994e+03 1.17136e+04 1.69302e+01 4.92217e+01 -8.96126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39906e+04 -1.49361e+04 -1.23880e+05 3.06142e+04 -9.32655e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 6.45233e+01 1.98826e-04 DD step 48954999 load imb.: force 2.7% Step Time Lambda 48955000 979100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20617e+03 1.19399e+04 1.24236e+01 3.97611e+01 -8.91088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39863e+04 -1.49738e+04 -1.22871e+05 3.04594e+04 -9.24113e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 3.04187e+01 1.84457e-04 DD step 48959999 load imb.: force 2.3% Step Time Lambda 48960000 979200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99421e+03 1.18837e+04 2.19806e+01 4.78765e+01 -8.97484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46951e+04 -1.51204e+04 -1.24616e+05 2.98334e+04 -9.47827e+04 Temperature Pressure (bar) Constr. rmsd 2.92191e+02 -4.08529e+01 2.00837e-04 DD step 48964999 load imb.: force 2.9% Step Time Lambda 48965000 979300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14999e+03 1.18093e+04 1.23032e+01 4.60160e+01 -8.95105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36308e+04 -1.50947e+04 -1.23218e+05 3.06607e+04 -9.25576e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 -9.75299e+01 1.92595e-04 DD step 48969999 load imb.: force 2.3% Step Time Lambda 48970000 979400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19946e+03 1.20749e+04 1.17534e+01 5.21608e+01 -8.96823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40107e+04 -1.51125e+04 -1.23467e+05 3.07342e+04 -9.27330e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 -8.23253e+01 2.09193e-04 DD step 48974999 load imb.: force 2.1% Step Time Lambda 48975000 979500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21838e+03 1.17530e+04 8.71680e+00 5.28571e+01 -8.98440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36807e+04 -1.49591e+04 -1.23451e+05 3.07861e+04 -9.26647e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 1.00451e+02 1.96743e-04 DD step 48979999 load imb.: force 2.8% Step Time Lambda 48980000 979600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13628e+03 1.17425e+04 2.53288e+01 4.43357e+01 -8.95748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38960e+04 -1.49925e+04 -1.23515e+05 3.06676e+04 -9.28473e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -4.99218e+01 1.94100e-04 DD step 48984999 load imb.: force 3.3% Step Time Lambda 48985000 979700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97224e+03 1.18323e+04 1.42708e+01 8.10454e+01 -8.91315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37481e+04 -1.48124e+04 -1.22792e+05 3.03807e+04 -9.24115e+04 Temperature Pressure (bar) Constr. rmsd 2.97552e+02 -3.11162e+01 1.88841e-04 DD step 48989999 load imb.: force 2.7% Step Time Lambda 48990000 979800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05940e+03 1.18945e+04 1.50191e+01 4.56859e+01 -8.90081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42671e+04 -1.50165e+04 -1.23277e+05 3.04852e+04 -9.27919e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 -1.95746e-01 1.95511e-04 DD step 48994999 load imb.: force 3.3% Step Time Lambda 48995000 979900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04767e+03 1.18540e+04 2.33754e+01 5.64353e+01 -8.93930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39410e+04 -1.49958e+04 -1.23348e+05 3.06463e+04 -9.27021e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 -8.39998e+01 1.95951e-04 DD step 48999999 load imb.: force 2.1% Step Time Lambda 49000000 980000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06963e+03 1.18670e+04 2.39244e+01 7.95260e+01 -8.91373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35976e+04 -1.49866e+04 -1.22681e+05 3.06556e+04 -9.20258e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -5.15653e+01 1.82585e-04 DD step 49004999 load imb.: force 4.3% Step Time Lambda 49005000 980100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23669e+03 1.19351e+04 2.16110e+01 5.56775e+01 -8.87371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43231e+04 -1.50944e+04 -1.22906e+05 3.08229e+04 -9.20827e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 7.19834e+00 1.90222e-04 DD step 49009999 load imb.: force 3.7% Step Time Lambda 49010000 980200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12765e+03 1.18539e+04 1.17834e+01 4.78508e+01 -8.91869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41548e+04 -1.50861e+04 -1.23387e+05 3.07696e+04 -9.26171e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 -6.66371e+01 2.00968e-04 DD step 49014999 load imb.: force 3.2% Step Time Lambda 49015000 980300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91600e+03 1.18275e+04 2.76850e+01 3.11048e+01 -8.96910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44284e+04 -1.50064e+04 -1.24324e+05 3.12486e+04 -9.30750e+04 Temperature Pressure (bar) Constr. rmsd 3.06052e+02 -4.39003e+01 2.17701e-04 DD step 49019999 load imb.: force 2.5% Step Time Lambda 49020000 980400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98526e+03 1.19973e+04 1.70723e+01 5.78638e+01 -8.92166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42064e+04 -1.51955e+04 -1.23561e+05 3.06286e+04 -9.29324e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -8.02555e+01 1.93633e-04 DD step 49024999 load imb.: force 4.5% Step Time Lambda 49025000 980500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01624e+03 1.18087e+04 1.98778e+01 3.42030e+01 -8.96428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42037e+04 -1.50762e+04 -1.24044e+05 3.07195e+04 -9.33242e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 7.87878e+01 1.99902e-04 DD step 49029999 load imb.: force 3.6% Step Time Lambda 49030000 980600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96856e+03 1.18658e+04 2.79654e+01 6.97083e+01 -8.90844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42737e+04 -1.49895e+04 -1.23415e+05 3.07711e+04 -9.26444e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 3.02746e+01 1.98442e-04 DD step 49034999 load imb.: force 3.3% Step Time Lambda 49035000 980700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03025e+03 1.19548e+04 1.12253e+01 6.11515e+01 -8.93729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33475e+04 -1.50105e+04 -1.22673e+05 3.06668e+04 -9.20066e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 -4.36207e+01 2.00379e-04 DD step 49039999 load imb.: force 2.5% Step Time Lambda 49040000 980800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11380e+03 1.19010e+04 3.35237e+01 6.61662e+01 -8.94080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38112e+04 -1.49719e+04 -1.23077e+05 3.04360e+04 -9.26406e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 1.56523e+01 1.87627e-04 DD step 49044999 load imb.: force 3.1% Step Time Lambda 49045000 980900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15025e+03 1.18618e+04 1.15578e+01 6.51212e+01 -8.96946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.52250e+04 -1.24297e+05 3.05360e+04 -9.37607e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 1.35829e+02 2.03575e-04 DD step 49049999 load imb.: force 3.2% Step Time Lambda 49050000 981000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11506e+03 1.18524e+04 2.45379e+01 6.57817e+01 -8.93471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35424e+04 -1.49571e+04 -1.22789e+05 3.07763e+04 -9.20125e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 -7.11399e+01 1.94167e-04 DD step 49054999 load imb.: force 3.1% Step Time Lambda 49055000 981100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00859e+03 1.18372e+04 1.51127e+01 6.10129e+01 -8.86822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44038e+04 -1.50846e+04 -1.23249e+05 3.08210e+04 -9.24277e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 -2.94920e+01 1.91582e-04 DD step 49059999 load imb.: force 3.2% Step Time Lambda 49060000 981200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10992e+03 1.17956e+04 2.01040e+01 5.32831e+01 -8.93343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34428e+04 -1.49840e+04 -1.22782e+05 3.00916e+04 -9.26906e+04 Temperature Pressure (bar) Constr. rmsd 2.94720e+02 -1.00193e+01 1.85793e-04 DD step 49064999 load imb.: force 1.8% Step Time Lambda 49065000 981300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10690e+03 1.16571e+04 1.06044e+01 4.65368e+01 -8.92780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32583e+04 -1.49517e+04 -1.22667e+05 3.10898e+04 -9.15771e+04 Temperature Pressure (bar) Constr. rmsd 3.04496e+02 -4.28171e+01 1.95118e-04 DD step 49069999 load imb.: force 2.6% Step Time Lambda 49070000 981400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97072e+03 1.20020e+04 2.05282e+01 5.86876e+01 -8.88147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.49890e+04 -1.22777e+05 3.04016e+04 -9.23753e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 -4.71800e+01 1.92095e-04 DD step 49074999 load imb.: force 2.4% Step Time Lambda 49075000 981500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14834e+03 1.20711e+04 1.15725e+01 5.69822e+01 -8.92494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.51413e+04 -1.23092e+05 3.07489e+04 -9.23427e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 -1.03479e+02 2.06212e-04 DD step 49079999 load imb.: force 2.9% Step Time Lambda 49080000 981600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13555e+03 1.19237e+04 1.92492e+01 5.49626e+01 -8.89116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43188e+04 -1.51547e+04 -1.23252e+05 3.10284e+04 -9.22232e+04 Temperature Pressure (bar) Constr. rmsd 3.03895e+02 6.57198e+01 2.11721e-04 DD step 49084999 load imb.: force 3.3% Step Time Lambda 49085000 981700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14068e+03 1.19675e+04 1.74810e+01 5.29600e+01 -8.91748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40176e+04 -1.51209e+04 -1.23135e+05 3.08995e+04 -9.22351e+04 Temperature Pressure (bar) Constr. rmsd 3.02633e+02 2.19580e+01 1.89257e-04 DD step 49089999 load imb.: force 1.9% Step Time Lambda 49090000 981800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09461e+03 1.18417e+04 1.43681e+01 4.58584e+01 -8.94245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37158e+04 -1.49854e+04 -1.23129e+05 3.03381e+04 -9.27912e+04 Temperature Pressure (bar) Constr. rmsd 2.97134e+02 -4.46852e+01 1.97915e-04 DD step 49094999 load imb.: force 3.5% Step Time Lambda 49095000 981900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03879e+03 1.17728e+04 9.93960e+00 5.06446e+01 -8.89426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40361e+04 -1.51145e+04 -1.23221e+05 3.11272e+04 -9.20937e+04 Temperature Pressure (bar) Constr. rmsd 3.04863e+02 8.15283e+00 1.99286e-04 DD step 49099999 load imb.: force 3.7% Step Time Lambda 49100000 982000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11081e+03 1.17950e+04 2.37617e+01 5.96012e+01 -8.92109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40671e+04 -1.50180e+04 -1.23307e+05 3.06105e+04 -9.26963e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 8.24884e+00 2.01406e-04 Writing checkpoint, step 49102550 at Mon Mar 9 06:34:23 2015 DD step 49104999 load imb.: force 3.3% Step Time Lambda 49105000 982100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07118e+03 1.19216e+04 2.19229e+01 7.25559e+01 -8.91215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43344e+04 -1.50904e+04 -1.23459e+05 3.06861e+04 -9.27729e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 2.81173e+01 2.07878e-04 DD step 49109999 load imb.: force 5.3% Step Time Lambda 49110000 982200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11709e+03 1.18859e+04 1.58928e+01 6.25197e+01 -8.92531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40552e+04 -1.50383e+04 -1.23265e+05 3.08809e+04 -9.23843e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 1.11288e+02 2.00184e-04 DD step 49114999 load imb.: force 4.3% Step Time Lambda 49115000 982300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81659e+03 1.18707e+04 1.19865e+01 6.04573e+01 -8.94114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40393e+04 -1.49090e+04 -1.23600e+05 3.07578e+04 -9.28421e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 6.44296e+01 2.05871e-04 DD step 49119999 load imb.: force 1.7% Step Time Lambda 49120000 982400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24475e+03 1.16951e+04 2.36250e+01 7.38648e+01 -8.96412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36471e+04 -1.49887e+04 -1.23240e+05 3.06431e+04 -9.25966e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 3.64725e+01 1.91873e-04 DD step 49124999 load imb.: force 3.8% Step Time Lambda 49125000 982500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15217e+03 1.21590e+04 1.84574e+01 6.42300e+01 -8.95281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40705e+04 -1.51802e+04 -1.23385e+05 3.08783e+04 -9.25066e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 5.62933e+01 1.96076e-04 DD step 49129999 load imb.: force 2.5% Step Time Lambda 49130000 982600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84263e+03 1.16110e+04 1.59449e+01 3.22154e+01 -8.96105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33342e+04 -1.46976e+04 -1.23140e+05 3.02447e+04 -9.28957e+04 Temperature Pressure (bar) Constr. rmsd 2.96220e+02 9.55623e-01 1.96841e-04 DD step 49134999 load imb.: force 3.1% Step Time Lambda 49135000 982700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05976e+03 1.17206e+04 2.68214e+01 5.92657e+01 -8.93002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39813e+04 -1.48786e+04 -1.23294e+05 3.04186e+04 -9.28751e+04 Temperature Pressure (bar) Constr. rmsd 2.97923e+02 5.09018e+01 1.92895e-04 DD step 49139999 load imb.: force 1.8% Step Time Lambda 49140000 982800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97856e+03 1.18795e+04 2.09101e+01 5.79421e+01 -8.93115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39028e+04 -1.49047e+04 -1.23182e+05 3.02447e+04 -9.29375e+04 Temperature Pressure (bar) Constr. rmsd 2.96220e+02 -4.18222e+01 1.83804e-04 DD step 49144999 load imb.: force 4.1% Step Time Lambda 49145000 982900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95633e+03 1.18918e+04 1.56929e+01 8.14699e+01 -8.89721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.50798e+04 -1.23365e+05 3.10401e+04 -9.23246e+04 Temperature Pressure (bar) Constr. rmsd 3.04010e+02 -8.65315e+00 1.96024e-04 DD step 49149999 load imb.: force 1.7% Step Time Lambda 49150000 983000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09586e+03 1.18733e+04 9.84413e+00 5.95774e+01 -8.95091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39543e+04 -1.50533e+04 -1.23478e+05 3.09139e+04 -9.25642e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 6.23493e+01 1.91493e-04 DD step 49154999 load imb.: force 5.3% Step Time Lambda 49155000 983100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08921e+03 1.18723e+04 1.44337e+01 5.24419e+01 -8.97592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41147e+04 -1.50970e+04 -1.23943e+05 3.10830e+04 -9.28596e+04 Temperature Pressure (bar) Constr. rmsd 3.04430e+02 -1.18811e+02 2.03629e-04 DD step 49159999 load imb.: force 2.0% Step Time Lambda 49160000 983200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06654e+03 1.18552e+04 2.42980e+01 5.21556e+01 -8.95857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38108e+04 -1.49179e+04 -1.23316e+05 3.09918e+04 -9.23244e+04 Temperature Pressure (bar) Constr. rmsd 3.03537e+02 7.20107e+01 2.07715e-04 DD step 49164999 load imb.: force 3.9% Step Time Lambda 49165000 983300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91383e+03 1.18308e+04 1.56018e+01 6.71332e+01 -9.00039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42228e+04 -1.49394e+04 -1.24339e+05 3.08626e+04 -9.34762e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 6.53695e+00 2.10420e-04 DD step 49169999 load imb.: force 3.7% Step Time Lambda 49170000 983400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95491e+03 1.17712e+04 1.65531e+01 6.42700e+01 -8.90315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43016e+04 -1.49364e+04 -1.23463e+05 3.05924e+04 -9.28702e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 -2.72432e+01 1.83383e-04 DD step 49174999 load imb.: force 3.7% Step Time Lambda 49175000 983500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96679e+03 1.17904e+04 1.89729e+01 4.81287e+01 -8.96941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35981e+04 -1.48840e+04 -1.23352e+05 3.03555e+04 -9.29964e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 -3.40614e+00 1.94978e-04 DD step 49179999 load imb.: force 2.2% Step Time Lambda 49180000 983600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01185e+03 1.19545e+04 9.44215e+00 5.09641e+01 -8.91016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44906e+04 -1.51550e+04 -1.23720e+05 3.06759e+04 -9.30445e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 7.65996e+01 1.94017e-04 DD step 49184999 load imb.: force 2.2% Step Time Lambda 49185000 983700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98121e+03 1.18278e+04 1.11582e+01 8.36197e+01 -8.94747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37057e+04 -1.49356e+04 -1.23212e+05 3.04996e+04 -9.27126e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 1.65323e+00 2.05997e-04 DD step 49189999 load imb.: force 4.0% Step Time Lambda 49190000 983800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21634e+03 1.19437e+04 1.25627e+01 7.05694e+01 -8.91468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37298e+04 -1.49218e+04 -1.22555e+05 3.05709e+04 -9.19844e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 -8.20216e+00 1.93147e-04 DD step 49194999 load imb.: force 2.5% Step Time Lambda 49195000 983900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22651e+03 1.22269e+04 1.17015e+01 6.15325e+01 -9.01620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37255e+04 -1.52313e+04 -1.23592e+05 3.04325e+04 -9.31597e+04 Temperature Pressure (bar) Constr. rmsd 2.98059e+02 -3.48942e+01 2.04224e-04 DD step 49199999 load imb.: force 5.6% Step Time Lambda 49200000 984000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00564e+03 1.20290e+04 1.30041e+01 5.88096e+01 -8.91072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.50579e+04 -1.23720e+05 3.03785e+04 -9.33411e+04 Temperature Pressure (bar) Constr. rmsd 2.97531e+02 -1.28662e+01 2.02174e-04 DD step 49204999 load imb.: force 2.3% Step Time Lambda 49205000 984100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12344e+03 1.20848e+04 1.64678e+01 5.44984e+01 -8.92145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44573e+04 -1.51807e+04 -1.23573e+05 3.04965e+04 -9.30768e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 5.24202e-01 1.97282e-04 DD step 49209999 load imb.: force 1.4% Step Time Lambda 49210000 984200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10487e+03 1.18132e+04 3.46545e+01 6.54973e+01 -8.93687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41785e+04 -1.50028e+04 -1.23532e+05 3.08722e+04 -9.26596e+04 Temperature Pressure (bar) Constr. rmsd 3.02366e+02 -5.34042e+00 2.12606e-04 DD step 49214999 load imb.: force 1.5% Step Time Lambda 49215000 984300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98710e+03 1.20974e+04 2.19359e+01 5.18911e+01 -8.93878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48657e+04 -1.51273e+04 -1.24223e+05 3.02460e+04 -9.39766e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 7.73217e+00 1.95955e-04 DD step 49219999 load imb.: force 2.4% Step Time Lambda 49220000 984400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00383e+03 1.18366e+04 1.31839e+01 5.89105e+01 -8.95094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39479e+04 -1.51060e+04 -1.23651e+05 3.05589e+04 -9.30919e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 -3.88483e+01 1.93411e-04 DD step 49224999 load imb.: force 3.8% Step Time Lambda 49225000 984500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87227e+03 1.17685e+04 1.06910e+01 6.46623e+01 -8.90920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40462e+04 -1.49221e+04 -1.23344e+05 3.03586e+04 -9.29856e+04 Temperature Pressure (bar) Constr. rmsd 2.97336e+02 -6.92521e+00 1.91285e-04 DD step 49229999 load imb.: force 4.8% Step Time Lambda 49230000 984600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21483e+03 1.17563e+04 9.61691e+00 4.91047e+01 -9.00930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39505e+04 -1.50009e+04 -1.24015e+05 3.09018e+04 -9.31128e+04 Temperature Pressure (bar) Constr. rmsd 3.02656e+02 -1.35205e+01 1.92904e-04 DD step 49234999 load imb.: force 2.0% Step Time Lambda 49235000 984700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90804e+03 1.19317e+04 1.55481e+01 4.68288e+01 -8.90098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46759e+04 -1.50975e+04 -1.23881e+05 3.09008e+04 -9.29802e+04 Temperature Pressure (bar) Constr. rmsd 3.02646e+02 5.43143e+01 2.05950e-04 DD step 49239999 load imb.: force 2.4% Step Time Lambda 49240000 984800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08236e+03 1.20200e+04 1.50972e+01 5.40331e+01 -8.91374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39573e+04 -1.49263e+04 -1.22849e+05 3.02180e+04 -9.26314e+04 Temperature Pressure (bar) Constr. rmsd 2.95959e+02 -5.75864e+01 1.84228e-04 DD step 49244999 load imb.: force 3.0% Step Time Lambda 49245000 984900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05982e+03 1.20404e+04 2.14344e+01 4.01030e+01 -8.89221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43751e+04 -1.50758e+04 -1.23211e+05 3.06079e+04 -9.26035e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 1.42034e+02 1.91371e-04 DD step 49249999 load imb.: force 2.4% Step Time Lambda 49250000 985000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22378e+03 1.21028e+04 2.48807e+01 6.82622e+01 -8.98808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42730e+04 -1.52112e+04 -1.23945e+05 3.05940e+04 -9.33514e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 4.87655e+00 2.01313e-04 DD step 49254999 load imb.: force 3.2% Step Time Lambda 49255000 985100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00866e+03 1.15758e+04 2.04535e+01 6.13775e+01 -8.86744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33875e+04 -1.49423e+04 -1.22338e+05 3.12143e+04 -9.11236e+04 Temperature Pressure (bar) Constr. rmsd 3.05716e+02 4.51295e+00 1.95261e-04 DD step 49259999 load imb.: force 6.9% Step Time Lambda 49260000 985200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14081e+03 1.20303e+04 1.57657e+01 6.05285e+01 -8.97217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41748e+04 -1.52940e+04 -1.23943e+05 3.05348e+04 -9.34084e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -2.07749e+01 2.02593e-04 DD step 49264999 load imb.: force 3.8% Step Time Lambda 49265000 985300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18408e+03 1.18082e+04 1.21556e+01 5.15401e+01 -8.95674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40724e+04 -1.50167e+04 -1.23600e+05 3.08132e+04 -9.27873e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 -2.94172e-01 1.96815e-04 DD step 49269999 load imb.: force 2.5% Step Time Lambda 49270000 985400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10605e+03 1.19081e+04 1.59017e+01 5.11713e+01 -8.92497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41086e+04 -1.50559e+04 -1.23333e+05 3.04073e+04 -9.29256e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 2.70959e+01 1.86939e-04 DD step 49274999 load imb.: force 2.2% Step Time Lambda 49275000 985500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16768e+03 1.16964e+04 2.63045e+01 5.97758e+01 -8.96791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41365e+04 -1.51403e+04 -1.24006e+05 3.07290e+04 -9.32767e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 -6.28814e+00 1.94531e-04 DD step 49279999 load imb.: force 4.1% Step Time Lambda 49280000 985600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13305e+03 1.18622e+04 1.80362e+01 4.62540e+01 -8.92351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34702e+04 -1.49011e+04 -1.22547e+05 3.06823e+04 -9.18645e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 -7.68359e+00 1.88662e-04 DD step 49284999 load imb.: force 1.1% Step Time Lambda 49285000 985700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16489e+03 1.17333e+04 2.00438e+01 5.30279e+01 -8.96399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34385e+04 -1.49773e+04 -1.23084e+05 3.06973e+04 -9.23871e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 4.87130e+01 1.98009e-04 DD step 49289999 load imb.: force 1.6% Step Time Lambda 49290000 985800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19959e+03 1.19988e+04 3.36208e+01 6.78395e+01 -8.96890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47631e+04 -1.51302e+04 -1.24282e+05 3.04220e+04 -9.38605e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 1.96152e+01 1.90968e-04 DD step 49294999 load imb.: force 2.6% Step Time Lambda 49295000 985900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04754e+03 1.18231e+04 7.04117e+00 5.58890e+01 -8.94175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42011e+04 -1.49595e+04 -1.23644e+05 3.09079e+04 -9.27366e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 -3.93926e+00 1.93433e-04 DD step 49299999 load imb.: force 2.7% Step Time Lambda 49300000 986000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39782e+03 1.19831e+04 1.77642e+01 5.23767e+01 -8.97682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45725e+04 -1.50973e+04 -1.23987e+05 3.04789e+04 -9.35081e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 3.65222e+01 2.00395e-04 Writing checkpoint, step 49301955 at Mon Mar 9 06:49:23 2015 DD step 49304999 load imb.: force 2.3% Step Time Lambda 49305000 986100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95622e+03 1.18916e+04 5.61692e+00 5.72533e+01 -8.94212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35477e+04 -1.49515e+04 -1.23010e+05 3.05393e+04 -9.24704e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 -1.21827e+01 1.84121e-04 DD step 49309999 load imb.: force 2.7% Step Time Lambda 49310000 986200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06765e+03 1.18688e+04 2.77537e+01 4.23297e+01 -8.89439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.50036e+04 -1.23052e+05 3.05728e+04 -9.24790e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 3.34635e+01 1.82717e-04 DD step 49314999 load imb.: force 2.3% Step Time Lambda 49315000 986300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00856e+03 1.17382e+04 1.37239e+01 4.15803e+01 -8.94050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34732e+04 -1.49414e+04 -1.23018e+05 3.09121e+04 -9.21054e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 5.98304e+01 1.93099e-04 DD step 49319999 load imb.: force 3.3% Step Time Lambda 49320000 986400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18468e+03 1.17865e+04 2.02010e+01 6.03168e+01 -8.87624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34266e+04 -1.50337e+04 -1.22171e+05 3.13027e+04 -9.08682e+04 Temperature Pressure (bar) Constr. rmsd 3.06582e+02 7.97358e+01 2.03670e-04 DD step 49324999 load imb.: force 1.9% Step Time Lambda 49325000 986500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91950e+03 1.17738e+04 1.48550e+01 7.45971e+01 -8.93234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38677e+04 -1.48209e+04 -1.23229e+05 3.03725e+04 -9.28568e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 -2.98058e+01 1.90076e-04 DD step 49329999 load imb.: force 3.5% Step Time Lambda 49330000 986600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94832e+03 1.19833e+04 8.92220e+00 5.57235e+01 -8.93770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43698e+04 -1.50676e+04 -1.23818e+05 3.06863e+04 -9.31318e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -8.37174e+01 1.98911e-04 DD step 49334999 load imb.: force 2.4% Step Time Lambda 49335000 986700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02415e+03 1.20359e+04 1.68099e+01 6.66533e+01 -8.86449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46523e+04 -1.50633e+04 -1.23217e+05 3.01640e+04 -9.30530e+04 Temperature Pressure (bar) Constr. rmsd 2.95429e+02 -8.91244e+00 1.84348e-04 DD step 49339999 load imb.: force 2.9% Step Time Lambda 49340000 986800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12249e+03 1.18226e+04 1.96519e+01 8.99282e+01 -8.93969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37622e+04 -1.48961e+04 -1.23000e+05 3.01053e+04 -9.28952e+04 Temperature Pressure (bar) Constr. rmsd 2.94854e+02 4.04782e+01 1.88855e-04 DD step 49344999 load imb.: force 1.7% Step Time Lambda 49345000 986900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01921e+03 1.17333e+04 8.21115e+00 7.27293e+01 -8.91935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43314e+04 -1.49686e+04 -1.23660e+05 3.11463e+04 -9.25138e+04 Temperature Pressure (bar) Constr. rmsd 3.05051e+02 -8.91784e+00 1.94096e-04 DD step 49349999 load imb.: force 2.8% Step Time Lambda 49350000 987000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97594e+03 1.18090e+04 1.66517e+01 4.90482e+01 -8.94725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35016e+04 -1.49004e+04 -1.23024e+05 3.09845e+04 -9.20394e+04 Temperature Pressure (bar) Constr. rmsd 3.03465e+02 -4.07814e+01 2.02487e-04 DD step 49354999 load imb.: force 5.8% Step Time Lambda 49355000 987100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98193e+03 1.20574e+04 2.46094e+01 7.90025e+01 -8.89448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42808e+04 -1.52128e+04 -1.23296e+05 3.07962e+04 -9.24994e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 5.13286e+01 1.92492e-04 DD step 49359999 load imb.: force 2.2% Step Time Lambda 49360000 987200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97403e+03 1.18943e+04 8.34541e+00 6.69855e+01 -8.90820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37250e+04 -1.49853e+04 -1.22849e+05 3.02301e+04 -9.26185e+04 Temperature Pressure (bar) Constr. rmsd 2.96077e+02 7.87714e+00 1.85184e-04 DD step 49364999 load imb.: force 2.6% Step Time Lambda 49365000 987300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84171e+03 1.18102e+04 2.31368e+01 7.04645e+01 -8.95780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37927e+04 -1.50439e+04 -1.23669e+05 3.13802e+04 -9.22889e+04 Temperature Pressure (bar) Constr. rmsd 3.07341e+02 -9.85244e+01 2.08114e-04 DD step 49369999 load imb.: force 2.4% Step Time Lambda 49370000 987400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99416e+03 1.18934e+04 1.19231e+01 8.20617e+01 -8.95857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37482e+04 -1.50815e+04 -1.23434e+05 3.07487e+04 -9.26853e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 -1.19695e+02 2.00287e-04 DD step 49374999 load imb.: force 1.7% Step Time Lambda 49375000 987500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01118e+03 1.17838e+04 2.47429e+01 5.18917e+01 -8.90365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38875e+04 -1.50323e+04 -1.23085e+05 3.05316e+04 -9.25531e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 2.28096e+01 1.99174e-04 DD step 49379999 load imb.: force 3.6% Step Time Lambda 49380000 987600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07179e+03 1.17072e+04 2.00813e+01 5.26196e+01 -8.96366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34482e+04 -1.50064e+04 -1.23239e+05 3.10482e+04 -9.21912e+04 Temperature Pressure (bar) Constr. rmsd 3.04089e+02 2.08156e+01 2.00685e-04 DD step 49384999 load imb.: force 1.8% Step Time Lambda 49385000 987700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26511e+03 1.20864e+04 1.64871e+01 6.92591e+01 -8.89614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40801e+04 -1.50930e+04 -1.22697e+05 3.06651e+04 -9.20322e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 -2.36550e+01 2.03108e-04 DD step 49389999 load imb.: force 1.0% Step Time Lambda 49390000 987800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75735e+03 1.22314e+04 1.90301e+01 5.38402e+01 -8.88632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39669e+04 -1.50532e+04 -1.22822e+05 3.07804e+04 -9.20413e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 -4.20942e+01 1.95317e-04 DD step 49394999 load imb.: force 2.1% Step Time Lambda 49395000 987900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01714e+03 1.18050e+04 1.34805e+01 6.81070e+01 -8.93913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36376e+04 -1.49231e+04 -1.23048e+05 3.09605e+04 -9.20877e+04 Temperature Pressure (bar) Constr. rmsd 3.03230e+02 5.75995e+01 1.88152e-04 DD step 49399999 load imb.: force 2.0% Step Time Lambda 49400000 988000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98444e+03 1.18615e+04 2.98731e+01 6.35274e+01 -8.94436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35658e+04 -1.49938e+04 -1.23064e+05 3.08524e+04 -9.22115e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 -3.45097e+01 1.89527e-04 DD step 49404999 load imb.: force 2.4% Step Time Lambda 49405000 988100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91094e+03 1.17207e+04 1.63539e+01 5.41917e+01 -8.92862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39874e+04 -1.49509e+04 -1.23522e+05 3.08910e+04 -9.26314e+04 Temperature Pressure (bar) Constr. rmsd 3.02550e+02 6.90099e+01 2.04230e-04 DD step 49409999 load imb.: force 1.8% Step Time Lambda 49410000 988200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20761e+03 1.19421e+04 1.51566e+01 6.18127e+01 -8.92202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40752e+04 -1.50430e+04 -1.23112e+05 3.05460e+04 -9.25658e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 5.41506e+01 1.86809e-04 DD step 49414999 load imb.: force 1.4% Step Time Lambda 49415000 988300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86455e+03 1.16803e+04 2.41245e+01 5.76265e+01 -8.95700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36506e+04 -1.48596e+04 -1.23454e+05 3.01026e+04 -9.33510e+04 Temperature Pressure (bar) Constr. rmsd 2.94828e+02 -2.36828e+01 1.80203e-04 DD step 49419999 load imb.: force 3.3% Step Time Lambda 49420000 988400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08535e+03 1.18539e+04 2.18935e+01 5.17343e+01 -8.93055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35963e+04 -1.48734e+04 -1.22762e+05 3.10627e+04 -9.16995e+04 Temperature Pressure (bar) Constr. rmsd 3.04232e+02 6.96671e+01 2.01055e-04 DD step 49424999 load imb.: force 2.0% Step Time Lambda 49425000 988500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95059e+03 1.19167e+04 1.28763e+01 4.06948e+01 -8.87781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40237e+04 -1.50353e+04 -1.22916e+05 3.08197e+04 -9.20965e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 6.42554e+01 2.05537e-04 DD step 49429999 load imb.: force 3.5% Step Time Lambda 49430000 988600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98012e+03 1.18578e+04 2.44592e+01 4.73400e+01 -8.88673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34080e+04 -1.49207e+04 -1.22286e+05 3.05099e+04 -9.17765e+04 Temperature Pressure (bar) Constr. rmsd 2.98817e+02 4.25956e+01 2.02514e-04 DD step 49434999 load imb.: force 2.9% Step Time Lambda 49435000 988700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98060e+03 1.19613e+04 1.84052e+01 5.34478e+01 -8.93100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40474e+04 -1.50826e+04 -1.23426e+05 3.08772e+04 -9.25491e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 3.22443e+01 1.93587e-04 DD step 49439999 load imb.: force 3.0% Step Time Lambda 49440000 988800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98335e+03 1.18521e+04 1.27262e+01 4.67332e+01 -8.93806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39232e+04 -1.48543e+04 -1.23263e+05 3.09394e+04 -9.23238e+04 Temperature Pressure (bar) Constr. rmsd 3.03024e+02 8.32948e+00 1.93180e-04 DD step 49444999 load imb.: force 3.7% Step Time Lambda 49445000 988900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03772e+03 1.19608e+04 8.08267e+00 8.26724e+01 -8.95119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38952e+04 -1.49933e+04 -1.23311e+05 3.05836e+04 -9.27275e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 -4.06499e+01 1.86173e-04 DD step 49449999 load imb.: force 1.2% Step Time Lambda 49450000 989000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11155e+03 1.19970e+04 1.15055e+01 8.26065e+01 -8.94049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45658e+04 -1.50815e+04 -1.23849e+05 3.10605e+04 -9.27890e+04 Temperature Pressure (bar) Constr. rmsd 3.04209e+02 -1.01932e+02 2.03922e-04 DD step 49454999 load imb.: force 2.7% Step Time Lambda 49455000 989100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00287e+03 1.21086e+04 1.14763e+01 8.83033e+01 -8.91186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40938e+04 -1.51501e+04 -1.23151e+05 3.01423e+04 -9.30088e+04 Temperature Pressure (bar) Constr. rmsd 2.95217e+02 -1.74509e+01 1.93973e-04 DD step 49459999 load imb.: force 3.7% Step Time Lambda 49460000 989200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99096e+03 1.20768e+04 2.07835e+01 6.86421e+01 -8.89614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43764e+04 -1.50873e+04 -1.23268e+05 3.04522e+04 -9.28158e+04 Temperature Pressure (bar) Constr. rmsd 2.98252e+02 6.88786e+01 1.89791e-04 DD step 49464999 load imb.: force 3.0% Step Time Lambda 49465000 989300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95791e+03 1.19006e+04 1.48544e+01 9.14611e+01 -8.90594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36874e+04 -1.49050e+04 -1.22687e+05 3.08075e+04 -9.18795e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 8.69656e+00 1.83763e-04 DD step 49469999 load imb.: force 2.3% Step Time Lambda 49470000 989400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16240e+03 1.18492e+04 1.58146e+01 6.05263e+01 -8.91865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39707e+04 -1.49615e+04 -1.23031e+05 3.06524e+04 -9.23783e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 1.64683e+02 1.99057e-04 DD step 49474999 load imb.: force 2.6% Step Time Lambda 49475000 989500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94949e+03 1.18206e+04 1.03440e+01 6.25106e+01 -8.94265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39822e+04 -1.49091e+04 -1.23475e+05 3.07178e+04 -9.27572e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 7.87618e+00 1.93885e-04 DD step 49479999 load imb.: force 1.2% Step Time Lambda 49480000 989600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03158e+03 1.18526e+04 1.58558e+01 6.89848e+01 -8.94861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35181e+04 -1.50843e+04 -1.23120e+05 3.08052e+04 -9.23143e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -9.14973e+01 1.94060e-04 DD step 49484999 load imb.: force 3.2% Step Time Lambda 49485000 989700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23302e+03 1.17799e+04 1.78362e+01 6.76428e+01 -8.91756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37614e+04 -1.50679e+04 -1.22907e+05 3.09860e+04 -9.19205e+04 Temperature Pressure (bar) Constr. rmsd 3.03480e+02 7.91914e+01 1.99912e-04 DD step 49489999 load imb.: force 3.3% Step Time Lambda 49490000 989800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17584e+03 1.16951e+04 2.51223e+01 3.30541e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31517e+04 -1.49345e+04 -1.22646e+05 3.08681e+04 -9.17777e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 5.75612e-02 2.05160e-04 DD step 49494999 load imb.: force 2.7% Step Time Lambda 49495000 989900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98286e+03 1.16455e+04 1.99116e+01 5.77576e+01 -8.95100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35517e+04 -1.49098e+04 -1.23265e+05 3.02118e+04 -9.30537e+04 Temperature Pressure (bar) Constr. rmsd 2.95898e+02 -2.84702e+01 1.83388e-04 DD step 49499999 load imb.: force 1.3% Step Time Lambda 49500000 990000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09547e+03 1.18917e+04 1.67184e+01 6.79460e+01 -8.91930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32366e+04 -1.49907e+04 -1.22349e+05 3.05041e+04 -9.18444e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 1.10501e+01 1.92394e-04 Writing checkpoint, step 49501615 at Mon Mar 9 07:04:23 2015 DD step 49504999 load imb.: force 2.6% Step Time Lambda 49505000 990100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97645e+03 1.19740e+04 2.13212e+01 4.15345e+01 -8.95072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39931e+04 -1.50052e+04 -1.23492e+05 3.03860e+04 -9.31062e+04 Temperature Pressure (bar) Constr. rmsd 2.97604e+02 -6.04588e+01 1.98496e-04 DD step 49509999 load imb.: force 4.3% Step Time Lambda 49510000 990200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21920e+03 1.18160e+04 1.12337e+01 6.08842e+01 -8.93570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37395e+04 -1.50548e+04 -1.23044e+05 3.07658e+04 -9.22782e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -1.22867e+01 2.02814e-04 DD step 49514999 load imb.: force 1.9% Step Time Lambda 49515000 990300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04582e+03 1.17897e+04 1.45238e+01 7.28359e+01 -8.89171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38467e+04 -1.50165e+04 -1.22857e+05 3.10215e+04 -9.18360e+04 Temperature Pressure (bar) Constr. rmsd 3.03828e+02 -4.55936e+01 2.12468e-04 DD step 49519999 load imb.: force 1.2% Step Time Lambda 49520000 990400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26048e+03 1.17036e+04 2.38996e+01 5.95158e+01 -8.98160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33645e+04 -1.49750e+04 -1.23108e+05 3.05914e+04 -9.25165e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 -3.56810e+01 2.05132e-04 DD step 49524999 load imb.: force 1.7% Step Time Lambda 49525000 990500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23887e+03 1.18643e+04 1.35086e+01 6.66290e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41087e+04 -1.50586e+04 -1.23302e+05 3.05100e+04 -9.27923e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 1.52510e+01 1.94271e-04 DD step 49529999 load imb.: force 1.3% Step Time Lambda 49530000 990600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90383e+03 1.18361e+04 1.96951e+01 8.59826e+01 -8.92013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38943e+04 -1.48078e+04 -1.23058e+05 3.11041e+04 -9.19537e+04 Temperature Pressure (bar) Constr. rmsd 3.04637e+02 -2.84096e+01 1.97691e-04 DD step 49534999 load imb.: force 1.9% Step Time Lambda 49535000 990700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04615e+03 1.20916e+04 9.39135e+00 5.10436e+01 -8.97576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38845e+04 -1.51477e+04 -1.23592e+05 3.07100e+04 -9.28816e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -1.33830e+01 2.03852e-04 DD step 49539999 load imb.: force 2.3% Step Time Lambda 49540000 990800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16131e+03 1.17016e+04 9.81014e+00 6.05060e+01 -8.87195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39436e+04 -1.50205e+04 -1.22750e+05 3.03393e+04 -9.24110e+04 Temperature Pressure (bar) Constr. rmsd 2.97147e+02 1.14692e+01 1.95579e-04 DD step 49544999 load imb.: force 2.2% Step Time Lambda 49545000 990900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31636e+03 1.18803e+04 2.61562e+01 6.00902e+01 -8.95514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43704e+04 -1.52217e+04 -1.23861e+05 3.08625e+04 -9.29981e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 5.65082e+01 2.06130e-04 DD step 49549999 load imb.: force 2.9% Step Time Lambda 49550000 991000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08644e+03 1.18121e+04 1.92405e+01 6.57136e+01 -8.95664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39392e+04 -1.49066e+04 -1.23429e+05 3.02793e+04 -9.31494e+04 Temperature Pressure (bar) Constr. rmsd 2.96559e+02 5.88837e+00 1.95510e-04 DD step 49554999 load imb.: force 3.0% Step Time Lambda 49555000 991100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96063e+03 1.21613e+04 1.64580e+01 5.85702e+01 -8.99770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37172e+04 -1.50993e+04 -1.23597e+05 3.07747e+04 -9.28219e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 -5.12480e+01 2.01353e-04 DD step 49559999 load imb.: force 1.8% Step Time Lambda 49560000 991200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08003e+03 1.20388e+04 1.86030e+01 7.33269e+01 -8.95720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46023e+04 -1.51386e+04 -1.24102e+05 3.03473e+04 -9.37548e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 6.44677e+01 2.01748e-04 DD step 49564999 load imb.: force 2.8% Step Time Lambda 49565000 991300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10806e+03 1.19516e+04 1.71016e+01 4.11929e+01 -8.93241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36185e+04 -1.49909e+04 -1.22816e+05 3.06379e+04 -9.21776e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 6.42015e+01 1.98413e-04 DD step 49569999 load imb.: force 4.0% Step Time Lambda 49570000 991400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16381e+03 1.18012e+04 1.01871e+01 5.35702e+01 -8.92573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37974e+04 -1.51275e+04 -1.23154e+05 2.97894e+04 -9.33641e+04 Temperature Pressure (bar) Constr. rmsd 2.91761e+02 -5.27737e+01 1.87414e-04 DD step 49574999 load imb.: force 1.7% Step Time Lambda 49575000 991500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01347e+03 1.18385e+04 1.71704e+01 5.44769e+01 -8.94771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35452e+04 -1.49866e+04 -1.23085e+05 3.08797e+04 -9.22055e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 -6.75846e+01 1.95413e-04 DD step 49579999 load imb.: force 1.9% Step Time Lambda 49580000 991600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08458e+03 1.17740e+04 1.14879e+01 6.81713e+01 -8.97548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35815e+04 -1.49148e+04 -1.23313e+05 3.06709e+04 -9.26420e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 -2.59731e+01 1.96458e-04 DD step 49584999 load imb.: force 3.0% Step Time Lambda 49585000 991700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02773e+03 1.16182e+04 8.93833e+00 4.24318e+01 -8.95478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35635e+04 -1.48919e+04 -1.23306e+05 3.08451e+04 -9.24608e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 2.53817e+00 2.06375e-04 DD step 49589999 load imb.: force 2.4% Step Time Lambda 49590000 991800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09762e+03 1.18454e+04 2.40499e+01 7.33940e+01 -8.95643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38956e+04 -1.51046e+04 -1.23524e+05 3.07216e+04 -9.28025e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 -3.83259e+01 1.94320e-04 DD step 49594999 load imb.: force 1.8% Step Time Lambda 49595000 991900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05828e+03 1.18785e+04 1.39444e+01 5.55244e+01 -8.89455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46302e+04 -1.51034e+04 -1.23673e+05 3.07396e+04 -9.29333e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 -1.36694e+01 1.95687e-04 DD step 49599999 load imb.: force 1.7% Step Time Lambda 49600000 992000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12223e+03 1.18623e+04 1.10797e+01 6.93366e+01 -8.94570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33515e+04 -1.49597e+04 -1.22703e+05 3.10978e+04 -9.16054e+04 Temperature Pressure (bar) Constr. rmsd 3.04575e+02 -4.09603e+01 2.05112e-04 DD step 49604999 load imb.: force 3.4% Step Time Lambda 49605000 992100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06675e+03 1.18394e+04 1.02829e+01 6.11284e+01 -8.92027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38245e+04 -1.50141e+04 -1.23064e+05 3.09681e+04 -9.20957e+04 Temperature Pressure (bar) Constr. rmsd 3.03305e+02 -4.14604e+01 1.91621e-04 DD step 49609999 load imb.: force 2.4% Step Time Lambda 49610000 992200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98731e+03 1.19333e+04 1.79663e+01 9.25725e+01 -8.93459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42860e+04 -1.49655e+04 -1.23566e+05 3.04624e+04 -9.31039e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 -4.03301e+01 1.91649e-04 DD step 49614999 load imb.: force 3.3% Step Time Lambda 49615000 992300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04569e+03 1.18297e+04 1.73044e+01 6.87010e+01 -8.94984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38936e+04 -1.50016e+04 -1.23432e+05 3.09359e+04 -9.24963e+04 Temperature Pressure (bar) Constr. rmsd 3.02989e+02 3.42397e+01 2.01569e-04 DD step 49619999 load imb.: force 1.6% Step Time Lambda 49620000 992400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95632e+03 1.16584e+04 2.29892e+01 4.66007e+01 -8.92316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36311e+04 -1.48610e+04 -1.23039e+05 3.05344e+04 -9.25049e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 -2.41940e+01 1.89773e-04 DD step 49624999 load imb.: force 4.3% Step Time Lambda 49625000 992500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03740e+03 1.20203e+04 1.41697e+01 6.26582e+01 -8.94097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45497e+04 -1.51322e+04 -1.23957e+05 3.08280e+04 -9.31291e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 3.39478e+01 1.94336e-04 DD step 49629999 load imb.: force 2.5% Step Time Lambda 49630000 992600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15677e+03 1.19943e+04 3.39920e+01 6.39398e+01 -8.88749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46548e+04 -1.50814e+04 -1.23362e+05 3.07782e+04 -9.25839e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 -1.76376e+01 1.89155e-04 DD step 49634999 load imb.: force 1.9% Step Time Lambda 49635000 992700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06546e+03 1.19217e+04 1.82618e+01 5.73496e+01 -8.98395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42702e+04 -1.51179e+04 -1.24165e+05 3.08006e+04 -9.33641e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 -6.08683e+01 1.92197e-04 DD step 49639999 load imb.: force 1.1% Step Time Lambda 49640000 992800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15489e+03 1.17334e+04 2.59006e+01 6.38578e+01 -8.89145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30868e+04 -1.49755e+04 -1.21999e+05 3.06399e+04 -9.13588e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -2.18335e+01 1.96886e-04 DD step 49644999 load imb.: force 2.4% Step Time Lambda 49645000 992900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07639e+03 1.18227e+04 3.06458e+01 4.86794e+01 -8.92940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33102e+04 -1.49694e+04 -1.22595e+05 3.09713e+04 -9.16238e+04 Temperature Pressure (bar) Constr. rmsd 3.03337e+02 -8.48620e+00 2.08929e-04 DD step 49649999 load imb.: force 3.5% Step Time Lambda 49650000 993000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94712e+03 1.19329e+04 1.55968e+01 5.60981e+01 -8.93153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42114e+04 -1.50108e+04 -1.23586e+05 3.06914e+04 -9.28945e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -7.49657e+01 2.11122e-04 DD step 49654999 load imb.: force 1.5% Step Time Lambda 49655000 993100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05410e+03 1.16800e+04 1.63071e+01 4.55771e+01 -8.93830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31640e+04 -1.48205e+04 -1.22572e+05 3.04094e+04 -9.21622e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 -2.46926e+01 1.88564e-04 DD step 49659999 load imb.: force 3.8% Step Time Lambda 49660000 993200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92961e+03 1.20092e+04 2.18066e+01 5.80294e+01 -8.89860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35659e+04 -1.50463e+04 -1.22580e+05 3.00647e+04 -9.25149e+04 Temperature Pressure (bar) Constr. rmsd 2.94457e+02 -6.96925e+01 1.86512e-04 DD step 49664999 load imb.: force 1.4% Step Time Lambda 49665000 993300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00378e+03 1.22447e+04 2.22632e+01 5.30229e+01 -8.91940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43907e+04 -1.52742e+04 -1.23535e+05 3.08850e+04 -9.26500e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 3.99982e+01 2.06441e-04 DD step 49669999 load imb.: force 2.5% Step Time Lambda 49670000 993400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15172e+03 1.18550e+04 2.12505e+01 4.62863e+01 -8.85477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.49951e+04 -1.22660e+05 3.09584e+04 -9.17017e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 1.16356e+01 1.94972e-04 DD step 49674999 load imb.: force 3.0% Step Time Lambda 49675000 993500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20315e+03 1.19397e+04 2.60872e+01 6.10590e+01 -8.96658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40834e+04 -1.52510e+04 -1.23770e+05 3.08640e+04 -9.29062e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 -9.74974e+00 2.01725e-04 DD step 49679999 load imb.: force 2.2% Step Time Lambda 49680000 993600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29608e+03 1.18575e+04 2.75737e+01 7.13559e+01 -8.95884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34771e+04 -1.49589e+04 -1.22772e+05 3.12298e+04 -9.15420e+04 Temperature Pressure (bar) Constr. rmsd 3.05868e+02 3.00684e+01 2.09452e-04 DD step 49684999 load imb.: force 1.7% Step Time Lambda 49685000 993700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27398e+03 1.18505e+04 6.90466e+00 7.05099e+01 -8.91864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40799e+04 -1.51556e+04 -1.23220e+05 3.02528e+04 -9.29672e+04 Temperature Pressure (bar) Constr. rmsd 2.96300e+02 -8.40030e+01 1.82868e-04 DD step 49689999 load imb.: force 2.7% Step Time Lambda 49690000 993800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11963e+03 1.18221e+04 1.71641e+01 6.26086e+01 -8.93307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34016e+04 -1.49794e+04 -1.22690e+05 3.06342e+04 -9.20559e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 2.83555e-01 1.90016e-04 DD step 49694999 load imb.: force 1.4% Step Time Lambda 49695000 993900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06665e+03 1.18500e+04 1.36545e+01 5.64868e+01 -8.96852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41886e+04 -1.50131e+04 -1.23900e+05 3.07431e+04 -9.31570e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 -4.24093e+01 1.99118e-04 DD step 49699999 load imb.: force 2.2% Step Time Lambda 49700000 994000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28563e+03 1.21560e+04 2.91323e+01 4.06762e+01 -8.92756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45508e+04 -1.52514e+04 -1.23566e+05 3.08037e+04 -9.27627e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 6.79907e+01 2.06552e-04 Writing checkpoint, step 49701180 at Mon Mar 9 07:19:23 2015 DD step 49704999 load imb.: force 1.7% Step Time Lambda 49705000 994100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11798e+03 1.20394e+04 1.46871e+01 5.53940e+01 -8.96263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38377e+04 -1.50541e+04 -1.23291e+05 3.05943e+04 -9.26963e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 1.33001e+01 1.95419e-04 DD step 49709999 load imb.: force 3.3% Step Time Lambda 49710000 994200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04321e+03 1.18458e+04 1.06834e+01 6.67174e+01 -8.92703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41148e+04 -1.50856e+04 -1.23504e+05 3.09055e+04 -9.25988e+04 Temperature Pressure (bar) Constr. rmsd 3.02692e+02 4.01618e+01 1.95590e-04 DD step 49714999 load imb.: force 3.6% Step Time Lambda 49715000 994300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95428e+03 1.21420e+04 1.17666e+01 5.66858e+01 -8.91794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46458e+04 -1.51344e+04 -1.23795e+05 3.06599e+04 -9.31349e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 -1.48464e+01 2.06946e-04 DD step 49719999 load imb.: force 2.3% Step Time Lambda 49720000 994400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13374e+03 1.18861e+04 2.62686e+01 4.79759e+01 -8.95748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36966e+04 -1.50361e+04 -1.23213e+05 3.10187e+04 -9.21947e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 3.81998e+01 2.02477e-04 DD step 49724999 load imb.: force 1.0% Step Time Lambda 49725000 994500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93738e+03 1.18840e+04 3.33098e+01 7.20502e+01 -8.88145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47597e+04 -1.51214e+04 -1.23769e+05 3.07102e+04 -9.30587e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -3.03145e+01 1.98957e-04 DD step 49729999 load imb.: force 2.8% Step Time Lambda 49730000 994600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01962e+03 1.21167e+04 8.48924e+00 4.43769e+01 -8.96011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44088e+04 -1.50915e+04 -1.23912e+05 3.04735e+04 -9.34386e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 -1.82352e+01 2.03497e-04 DD step 49734999 load imb.: force 1.6% Step Time Lambda 49735000 994700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99264e+03 1.18537e+04 1.67010e+01 4.96580e+01 -8.93726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37029e+04 -1.49852e+04 -1.23148e+05 3.10859e+04 -9.20621e+04 Temperature Pressure (bar) Constr. rmsd 3.04459e+02 -2.39728e+01 1.93923e-04 DD step 49739999 load imb.: force 3.0% Step Time Lambda 49740000 994800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26295e+03 1.18035e+04 1.56824e+01 5.89365e+01 -8.93368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44181e+04 -1.51718e+04 -1.23786e+05 3.07412e+04 -9.30444e+04 Temperature Pressure (bar) Constr. rmsd 3.01082e+02 -3.35699e+01 1.98249e-04 DD step 49744999 load imb.: force 2.5% Step Time Lambda 49745000 994900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05632e+03 1.18966e+04 1.16363e+01 4.44634e+01 -8.94916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39962e+04 -1.49764e+04 -1.23455e+05 3.04183e+04 -9.30369e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 4.76876e+01 1.90603e-04 DD step 49749999 load imb.: force 1.6% Step Time Lambda 49750000 995000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19397e+03 1.22382e+04 1.35329e+01 5.28324e+01 -8.92297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48361e+04 -1.53320e+04 -1.23899e+05 3.11059e+04 -9.27934e+04 Temperature Pressure (bar) Constr. rmsd 3.04654e+02 -3.38286e+01 2.09041e-04 DD step 49754999 load imb.: force 2.9% Step Time Lambda 49755000 995100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09379e+03 1.19208e+04 1.00604e+01 6.89017e+01 -8.93861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36588e+04 -1.49251e+04 -1.22876e+05 3.10718e+04 -9.18046e+04 Temperature Pressure (bar) Constr. rmsd 3.04321e+02 -1.14538e+02 2.05850e-04 DD step 49759999 load imb.: force 3.7% Step Time Lambda 49760000 995200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12078e+03 1.20580e+04 2.64909e+01 6.25930e+01 -8.96741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37721e+04 -1.50964e+04 -1.23275e+05 3.08538e+04 -9.24210e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 6.25488e+00 2.08487e-04 DD step 49764999 load imb.: force 1.9% Step Time Lambda 49765000 995300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27001e+03 1.19857e+04 9.22296e+00 3.95209e+01 -8.93801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34664e+04 -1.51395e+04 -1.22682e+05 3.07325e+04 -9.19491e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 -5.18304e+01 1.90173e-04 DD step 49769999 load imb.: force 3.0% Step Time Lambda 49770000 995400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08662e+03 1.20205e+04 1.60282e+01 9.18484e+01 -8.92942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45092e+04 -1.50916e+04 -1.23680e+05 3.03438e+04 -9.33362e+04 Temperature Pressure (bar) Constr. rmsd 2.97191e+02 3.72213e+01 1.92165e-04 DD step 49774999 load imb.: force 2.2% Step Time Lambda 49775000 995500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07144e+03 1.18390e+04 1.07044e+01 5.23119e+01 -8.90929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.50669e+04 -1.23273e+05 2.99238e+04 -9.33490e+04 Temperature Pressure (bar) Constr. rmsd 2.93076e+02 1.31620e+01 1.93489e-04 DD step 49779999 load imb.: force 1.9% Step Time Lambda 49780000 995600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99526e+03 1.18116e+04 2.36436e+01 4.17748e+01 -8.92832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38917e+04 -1.49893e+04 -1.23292e+05 3.03247e+04 -9.29672e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 -1.74871e+01 1.99212e-04 DD step 49784999 load imb.: force 2.9% Step Time Lambda 49785000 995700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12523e+03 1.18466e+04 3.46831e+01 5.10426e+01 -8.91486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39221e+04 -1.51077e+04 -1.23121e+05 3.01693e+04 -9.29515e+04 Temperature Pressure (bar) Constr. rmsd 2.95481e+02 2.62202e+01 1.90750e-04 DD step 49789999 load imb.: force 4.1% Step Time Lambda 49790000 995800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97220e+03 1.19041e+04 1.77465e+01 6.23361e+01 -8.90789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44289e+04 -1.50459e+04 -1.23597e+05 3.12004e+04 -9.23970e+04 Temperature Pressure (bar) Constr. rmsd 3.05580e+02 3.02392e+01 2.00903e-04 DD step 49794999 load imb.: force 1.2% Step Time Lambda 49795000 995900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09666e+03 1.20132e+04 1.18928e+01 4.83419e+01 -8.86305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45080e+04 -1.51172e+04 -1.23085e+05 3.04314e+04 -9.26541e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 1.01650e+02 2.01672e-04 DD step 49799999 load imb.: force 2.7% Step Time Lambda 49800000 996000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03665e+03 1.19784e+04 2.82884e+01 4.50320e+01 -8.94514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38374e+04 -1.51034e+04 -1.23304e+05 3.07846e+04 -9.25192e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 7.95054e+01 2.01187e-04 DD step 49804999 load imb.: force 1.9% Step Time Lambda 49805000 996100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94300e+03 1.16751e+04 2.01181e+01 6.51462e+01 -8.98364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29423e+04 -1.48234e+04 -1.22899e+05 3.05352e+04 -9.23635e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 1.63486e+01 1.95276e-04 DD step 49809999 load imb.: force 2.2% Step Time Lambda 49810000 996200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97144e+03 1.20171e+04 1.86456e+01 6.23410e+01 -8.98541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40549e+04 -1.50169e+04 -1.23856e+05 3.05871e+04 -9.32692e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 3.96979e+01 1.92436e-04 DD step 49814999 load imb.: force 5.4% Step Time Lambda 49815000 996300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39488e+03 1.20355e+04 1.61353e+01 6.21232e+01 -8.91685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37113e+04 -1.50808e+04 -1.22452e+05 3.03711e+04 -9.20808e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 -1.51509e+01 1.92512e-04 DD step 49819999 load imb.: force 3.6% Step Time Lambda 49820000 996400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83303e+03 1.18006e+04 1.49544e+01 4.50540e+01 -8.91733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35857e+04 -1.48924e+04 -1.22958e+05 3.02382e+04 -9.27196e+04 Temperature Pressure (bar) Constr. rmsd 2.96156e+02 2.83946e+01 1.89112e-04 DD step 49824999 load imb.: force 1.9% Step Time Lambda 49825000 996500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24495e+03 1.19331e+04 8.54395e+00 4.95306e+01 -8.95645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38686e+04 -1.50589e+04 -1.23256e+05 3.05717e+04 -9.26842e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -3.57565e+01 2.00324e-04 DD step 49829999 load imb.: force 2.6% Step Time Lambda 49830000 996600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94469e+03 1.16250e+04 9.80637e+00 4.96714e+01 -8.91167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34602e+04 -1.48371e+04 -1.22785e+05 3.02302e+04 -9.25547e+04 Temperature Pressure (bar) Constr. rmsd 2.96078e+02 5.41230e+01 1.90418e-04 DD step 49834999 load imb.: force 1.7% Step Time Lambda 49835000 996700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14131e+03 1.19362e+04 2.04068e+01 5.45216e+01 -8.93423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37019e+04 -1.51385e+04 -1.23030e+05 3.04826e+04 -9.25477e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 -2.41325e+00 1.91369e-04 DD step 49839999 load imb.: force 3.0% Step Time Lambda 49840000 996800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00649e+03 1.19401e+04 1.75176e+01 5.79563e+01 -8.89869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40356e+04 -1.50863e+04 -1.23087e+05 3.04236e+04 -9.26631e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 -1.05336e+02 1.95435e-04 DD step 49844999 load imb.: force 1.1% Step Time Lambda 49845000 996900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92395e+03 1.19534e+04 1.48880e+01 4.36314e+01 -8.92150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37886e+04 -1.50589e+04 -1.23127e+05 3.08084e+04 -9.23182e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 -2.45215e+01 1.92586e-04 DD step 49849999 load imb.: force 3.3% Step Time Lambda 49850000 997000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09784e+03 1.18952e+04 2.45129e+01 5.73560e+01 -8.91384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45382e+04 -1.51985e+04 -1.23800e+05 3.08279e+04 -9.29721e+04 Temperature Pressure (bar) Constr. rmsd 3.01932e+02 1.17456e+01 1.93508e-04 DD step 49854999 load imb.: force 2.0% Step Time Lambda 49855000 997100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18480e+03 1.17842e+04 1.43802e+01 6.10520e+01 -8.87372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.50891e+04 -1.22840e+05 3.09254e+04 -9.19142e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 2.41428e+01 1.96373e-04 DD step 49859999 load imb.: force 2.4% Step Time Lambda 49860000 997200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86968e+03 1.18670e+04 8.65095e+00 7.92720e+01 -8.89432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43817e+04 -1.50451e+04 -1.23545e+05 3.03893e+04 -9.31561e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 1.05434e+02 2.06166e-04 DD step 49864999 load imb.: force 1.9% Step Time Lambda 49865000 997300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94023e+03 1.19337e+04 2.14464e+01 4.64674e+01 -8.93674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36885e+04 -1.49319e+04 -1.23046e+05 3.12442e+04 -9.18017e+04 Temperature Pressure (bar) Constr. rmsd 3.06009e+02 -2.30463e+01 2.07851e-04 DD step 49869999 load imb.: force 4.5% Step Time Lambda 49870000 997400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94072e+03 1.20461e+04 1.57473e+01 4.76504e+01 -8.90756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41669e+04 -1.50627e+04 -1.23255e+05 3.05996e+04 -9.26554e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 5.32887e+01 2.06699e-04 DD step 49874999 load imb.: force 3.4% Step Time Lambda 49875000 997500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22287e+03 1.19726e+04 2.11631e+01 5.77562e+01 -8.88243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38127e+04 -1.50432e+04 -1.22406e+05 3.00789e+04 -9.23268e+04 Temperature Pressure (bar) Constr. rmsd 2.94596e+02 3.88009e+00 1.94227e-04 DD step 49879999 load imb.: force 2.1% Step Time Lambda 49880000 997600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02681e+03 1.19838e+04 3.10244e+01 3.52352e+01 -8.90355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42217e+04 -1.51441e+04 -1.23324e+05 3.04781e+04 -9.28464e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 1.18859e+02 1.94700e-04 DD step 49884999 load imb.: force 2.6% Step Time Lambda 49885000 997700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96068e+03 1.15931e+04 1.80225e+01 4.80743e+01 -9.00194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35916e+04 -1.47952e+04 -1.23786e+05 3.10039e+04 -9.27825e+04 Temperature Pressure (bar) Constr. rmsd 3.03655e+02 8.14021e+00 1.95296e-04 DD step 49889999 load imb.: force 3.9% Step Time Lambda 49890000 997800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26221e+03 1.19279e+04 8.81742e+00 6.18894e+01 -8.89429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.50215e+04 -1.22716e+05 3.04730e+04 -9.22432e+04 Temperature Pressure (bar) Constr. rmsd 2.98456e+02 9.63062e+00 1.89000e-04 DD step 49894999 load imb.: force 3.2% Step Time Lambda 49895000 997900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92942e+03 1.19972e+04 1.30369e+01 5.30428e+01 -8.95693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41296e+04 -1.49863e+04 -1.23693e+05 3.02519e+04 -9.34406e+04 Temperature Pressure (bar) Constr. rmsd 2.96291e+02 2.05436e+01 2.03440e-04 DD step 49899999 load imb.: force 1.6% Step Time Lambda 49900000 998000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09693e+03 1.18581e+04 1.85515e+01 6.85484e+01 -8.94962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41744e+04 -1.51356e+04 -1.23764e+05 3.07812e+04 -9.29829e+04 Temperature Pressure (bar) Constr. rmsd 3.01475e+02 7.39773e+01 2.02291e-04 Writing checkpoint, step 49900900 at Mon Mar 9 07:34:23 2015 DD step 49904999 load imb.: force 1.6% Step Time Lambda 49905000 998100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12087e+03 1.16923e+04 1.70968e+01 7.92393e+01 -8.91656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33173e+04 -1.48819e+04 -1.22455e+05 3.02763e+04 -9.21791e+04 Temperature Pressure (bar) Constr. rmsd 2.96529e+02 2.72414e+00 2.02418e-04 DD step 49909999 load imb.: force 4.9% Step Time Lambda 49910000 998200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06626e+03 1.19628e+04 1.57233e+01 4.72771e+01 -8.94307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34882e+04 -1.51264e+04 -1.22953e+05 3.04961e+04 -9.24571e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -7.73899e+01 1.98622e-04 DD step 49914999 load imb.: force 2.2% Step Time Lambda 49915000 998300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01534e+03 1.19833e+04 1.68540e+01 7.19969e+01 -8.89154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49682e+04 -1.49987e+04 -1.23795e+05 3.09710e+04 -9.28239e+04 Temperature Pressure (bar) Constr. rmsd 3.03334e+02 1.98766e+02 1.98105e-04 DD step 49919999 load imb.: force 3.4% Step Time Lambda 49920000 998400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18576e+03 1.15486e+04 3.89584e+01 5.13824e+01 -8.96166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34351e+04 -1.49197e+04 -1.23147e+05 3.02151e+04 -9.29316e+04 Temperature Pressure (bar) Constr. rmsd 2.95930e+02 4.58802e+01 1.90582e-04 DD step 49924999 load imb.: force 2.1% Step Time Lambda 49925000 998500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97685e+03 1.19318e+04 3.56182e+01 5.06266e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38040e+04 -1.49016e+04 -1.22976e+05 3.08497e+04 -9.21266e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 7.54134e+01 1.98206e-04 DD step 49929999 load imb.: force 5.0% Step Time Lambda 49930000 998600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13591e+03 1.17311e+04 3.21331e+01 6.00685e+01 -8.93905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39752e+04 -1.49027e+04 -1.23309e+05 3.08257e+04 -9.24835e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 3.13156e+01 1.88221e-04 DD step 49934999 load imb.: force 3.2% Step Time Lambda 49935000 998700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14487e+03 1.19482e+04 2.09634e+01 6.38818e+01 -8.93941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36220e+04 -1.51509e+04 -1.22989e+05 3.05025e+04 -9.24866e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 -5.31517e+01 2.00093e-04 DD step 49939999 load imb.: force 3.8% Step Time Lambda 49940000 998800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03092e+03 1.20033e+04 4.38474e+01 6.10138e+01 -8.93847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38052e+04 -1.50874e+04 -1.23138e+05 3.09959e+04 -9.21424e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 -1.75218e+02 1.97779e-04 DD step 49944999 load imb.: force 3.2% Step Time Lambda 49945000 998900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02235e+03 1.19254e+04 2.01934e+01 4.87116e+01 -8.93795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40577e+04 -1.48245e+04 -1.23245e+05 3.05618e+04 -9.26832e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 5.16543e+00 1.94334e-04 DD step 49949999 load imb.: force 3.7% Step Time Lambda 49950000 999000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01458e+03 1.18638e+04 1.19582e+01 5.73198e+01 -8.93743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42393e+04 -1.49064e+04 -1.23572e+05 3.06802e+04 -9.28922e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 3.91883e+01 1.99206e-04 DD step 49954999 load imb.: force 2.5% Step Time Lambda 49955000 999100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99499e+03 1.19926e+04 1.55937e+01 5.12265e+01 -8.96803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44155e+04 -1.50944e+04 -1.24136e+05 3.07106e+04 -9.34253e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 7.50378e+00 2.05234e-04 DD step 49959999 load imb.: force 2.3% Step Time Lambda 49960000 999200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11745e+03 1.19977e+04 1.66165e+01 5.22537e+01 -8.99955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37703e+04 -1.49441e+04 -1.23526e+05 3.09539e+04 -9.25720e+04 Temperature Pressure (bar) Constr. rmsd 3.03166e+02 7.33669e-01 1.98458e-04 DD step 49964999 load imb.: force 3.4% Step Time Lambda 49965000 999300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89791e+03 1.17164e+04 1.67612e+01 4.66168e+01 -8.97425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33046e+04 -1.48296e+04 -1.23199e+05 3.05229e+04 -9.26762e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -3.69596e+01 1.91141e-04 DD step 49969999 load imb.: force 1.8% Step Time Lambda 49970000 999400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95849e+03 1.20054e+04 1.61981e+01 7.16828e+01 -8.96750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42533e+04 -1.49743e+04 -1.23851e+05 3.04494e+04 -9.34015e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 -4.47632e+01 1.99208e-04 DD step 49974999 load imb.: force 3.0% Step Time Lambda 49975000 999500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95875e+03 1.16460e+04 1.14903e+01 7.43070e+01 -8.98560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37529e+04 -1.48655e+04 -1.23784e+05 3.10472e+04 -9.27367e+04 Temperature Pressure (bar) Constr. rmsd 3.04080e+02 -1.10933e+02 1.95516e-04 DD step 49979999 load imb.: force 2.9% Step Time Lambda 49980000 999600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23290e+03 1.20356e+04 6.99035e+00 7.96213e+01 -8.92866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44342e+04 -1.51286e+04 -1.23494e+05 3.07540e+04 -9.27403e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 1.61337e+01 1.96226e-04 DD step 49984999 load imb.: force 3.4% Step Time Lambda 49985000 999700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09111e+03 1.17377e+04 1.57844e+01 8.53944e+01 -8.97405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41414e+04 -1.49269e+04 -1.23879e+05 3.09177e+04 -9.29611e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 9.76751e+01 1.95161e-04 DD step 49989999 load imb.: force 2.5% Step Time Lambda 49990000 999800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09769e+03 1.19001e+04 2.74842e+01 4.64523e+01 -8.94815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41722e+04 -1.50835e+04 -1.23665e+05 3.05254e+04 -9.31400e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 7.02884e+01 1.92114e-04 DD step 49994999 load imb.: force 1.7% Step Time Lambda 49995000 999900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17645e+03 1.18139e+04 1.63712e+01 6.45905e+01 -8.92004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38162e+04 -1.50390e+04 -1.22984e+05 3.06163e+04 -9.23680e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 5.72216e+01 1.89847e-04 DD step 49999999 load imb.: force 3.4% Step Time Lambda 50000000 1000000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09931e+03 1.20770e+04 1.61396e+01 5.50501e+01 -8.95276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38788e+04 -1.50352e+04 -1.23194e+05 3.04660e+04 -9.27281e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 -1.88001e+01 1.95665e-04 DD step 50004999 load imb.: force 1.7% Step Time Lambda 50005000 1000100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07985e+03 1.21512e+04 3.00616e+01 6.20251e+01 -8.93113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39913e+04 -1.51623e+04 -1.23142e+05 3.09627e+04 -9.21790e+04 Temperature Pressure (bar) Constr. rmsd 3.03252e+02 3.29072e+01 2.03953e-04 DD step 50009999 load imb.: force 3.6% Step Time Lambda 50010000 1000200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07210e+03 1.20104e+04 1.86145e+01 6.38120e+01 -8.95858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44970e+04 -1.50800e+04 -1.23998e+05 3.05213e+04 -9.34765e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 5.72118e+01 2.08011e-04 DD step 50014999 load imb.: force 3.7% Step Time Lambda 50015000 1000300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03011e+03 1.19824e+04 1.17392e+01 5.87692e+01 -9.01163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34972e+04 -1.50829e+04 -1.23613e+05 3.06671e+04 -9.29461e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -9.52845e+01 1.95354e-04 DD step 50019999 load imb.: force 4.9% Step Time Lambda 50020000 1000400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21434e+03 1.20079e+04 1.80690e+01 5.23382e+01 -8.96530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45258e+04 -1.51890e+04 -1.24075e+05 3.06756e+04 -9.33996e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -2.37262e+01 2.24203e-04 DD step 50024999 load imb.: force 3.3% Step Time Lambda 50025000 1000500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03021e+03 1.15821e+04 1.83046e+01 5.85745e+01 -8.96751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33227e+04 -1.49042e+04 -1.23213e+05 3.03384e+04 -9.28744e+04 Temperature Pressure (bar) Constr. rmsd 2.97138e+02 -4.71536e+01 1.87028e-04 DD step 50029999 load imb.: force 3.0% Step Time Lambda 50030000 1000600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04809e+03 1.18363e+04 1.90106e+01 5.94349e+01 -8.90715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36511e+04 -1.48966e+04 -1.22656e+05 3.07637e+04 -9.18927e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 3.72886e+01 1.90381e-04 DD step 50034999 load imb.: force 3.9% Step Time Lambda 50035000 1000700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96843e+03 1.20351e+04 1.55494e+01 4.14568e+01 -8.93722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40802e+04 -1.50593e+04 -1.23451e+05 3.05265e+04 -9.29246e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 2.10312e+01 1.96682e-04 DD step 50039999 load imb.: force 2.4% Step Time Lambda 50040000 1000800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12718e+03 1.19067e+04 1.25832e+01 5.07551e+01 -8.93148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.50752e+04 -1.23726e+05 3.05139e+04 -9.32121e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 4.19754e+01 1.88622e-04 DD step 50044999 load imb.: force 4.9% Step Time Lambda 50045000 1000900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09432e+03 1.20205e+04 1.12475e+01 6.87776e+01 -8.94731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43480e+04 -1.50764e+04 -1.23703e+05 3.08221e+04 -9.28806e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 -5.50294e+01 1.92971e-04 DD step 50049999 load imb.: force 2.0% Step Time Lambda 50050000 1001000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01400e+03 1.15175e+04 1.35111e+01 5.46430e+01 -8.92318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37039e+04 -1.49585e+04 -1.23295e+05 3.07693e+04 -9.25253e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 5.38450e+01 1.89886e-04 DD step 50054999 load imb.: force 2.1% Step Time Lambda 50055000 1001100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09041e+03 1.15896e+04 2.35176e+01 7.57879e+01 -8.95218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34139e+04 -1.49443e+04 -1.23101e+05 3.04847e+04 -9.26160e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 -3.81132e+01 1.92759e-04 DD step 50059999 load imb.: force 6.0% Step Time Lambda 50060000 1001200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03502e+03 1.19192e+04 1.67619e+01 6.56682e+01 -8.95145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38725e+04 -1.50643e+04 -1.23415e+05 3.07686e+04 -9.26460e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 -1.25809e+02 2.12233e-04 DD step 50064999 load imb.: force 1.2% Step Time Lambda 50065000 1001300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15141e+03 1.18060e+04 1.45953e+01 5.83135e+01 -8.96821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37851e+04 -1.51137e+04 -1.23551e+05 3.05606e+04 -9.29900e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 8.67924e+00 1.90328e-04 DD step 50069999 load imb.: force 5.7% Step Time Lambda 50070000 1001400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00784e+03 1.22135e+04 1.71227e+01 6.72250e+01 -8.97502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39909e+04 -1.50825e+04 -1.23518e+05 3.07432e+04 -9.27748e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 -3.59949e+01 2.01507e-04 DD step 50074999 load imb.: force 1.9% Step Time Lambda 50075000 1001500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19601e+03 1.19191e+04 1.83509e+01 5.95750e+01 -8.94640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37461e+04 -1.50550e+04 -1.23072e+05 3.06578e+04 -9.24142e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -1.86114e+01 1.96824e-04 DD step 50079999 load imb.: force 2.8% Step Time Lambda 50080000 1001600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23216e+03 1.18803e+04 1.86844e+01 8.91376e+01 -8.95272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43141e+04 -1.51532e+04 -1.23774e+05 3.02583e+04 -9.35159e+04 Temperature Pressure (bar) Constr. rmsd 2.96353e+02 -2.27064e+01 1.87358e-04 DD step 50084999 load imb.: force 2.6% Step Time Lambda 50085000 1001700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90067e+03 1.19431e+04 2.16267e+01 6.51443e+01 -8.90048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40102e+04 -1.48316e+04 -1.22916e+05 3.05192e+04 -9.23969e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 5.23423e+01 1.99492e-04 DD step 50089999 load imb.: force 3.3% Step Time Lambda 50090000 1001800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05712e+03 1.17559e+04 1.72903e+01 6.15319e+01 -8.99128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38387e+04 -1.49838e+04 -1.23843e+05 3.08053e+04 -9.30382e+04 Temperature Pressure (bar) Constr. rmsd 3.01710e+02 4.15982e+01 1.98653e-04 DD step 50094999 load imb.: force 2.0% Step Time Lambda 50095000 1001900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82665e+03 1.19393e+04 1.58829e+01 5.12961e+01 -8.94119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38532e+04 -1.48993e+04 -1.23331e+05 3.03088e+04 -9.30226e+04 Temperature Pressure (bar) Constr. rmsd 2.96848e+02 3.09427e+01 1.81309e-04 DD step 50099999 load imb.: force 3.1% Step Time Lambda 50100000 1002000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18367e+03 1.16476e+04 2.21159e+01 5.79035e+01 -8.91249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37672e+04 -1.48474e+04 -1.22828e+05 3.03530e+04 -9.24753e+04 Temperature Pressure (bar) Constr. rmsd 2.97281e+02 4.22566e+01 1.98343e-04 Writing checkpoint, step 50100335 at Mon Mar 9 07:49:23 2015 DD step 50104999 load imb.: force 3.8% Step Time Lambda 50105000 1002100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14493e+03 1.16122e+04 1.84368e+01 6.11119e+01 -8.94387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34465e+04 -1.49935e+04 -1.23042e+05 3.05136e+04 -9.25284e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 -9.87636e+01 2.01944e-04 DD step 50109999 load imb.: force 1.8% Step Time Lambda 50110000 1002200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11516e+03 1.19630e+04 2.44500e+01 3.56072e+01 -8.95219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40289e+04 -1.50762e+04 -1.23489e+05 3.06021e+04 -9.28867e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 -8.27802e+01 1.88470e-04 DD step 50114999 load imb.: force 1.4% Step Time Lambda 50115000 1002300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95451e+03 1.18077e+04 7.10859e+00 6.33982e+01 -8.94911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40815e+04 -1.50211e+04 -1.23761e+05 3.06779e+04 -9.30831e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 1.14026e+01 1.90643e-04 DD step 50119999 load imb.: force 4.4% Step Time Lambda 50120000 1002400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05656e+03 1.18909e+04 1.19564e+01 4.52287e+01 -8.97290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35126e+04 -1.51373e+04 -1.23374e+05 3.08405e+04 -9.25336e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 -8.74753e+01 1.89610e-04 DD step 50124999 load imb.: force 2.1% Step Time Lambda 50125000 1002500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04747e+03 1.20701e+04 1.79683e+01 6.42738e+01 -8.89602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42768e+04 -1.50896e+04 -1.23127e+05 3.01532e+04 -9.29735e+04 Temperature Pressure (bar) Constr. rmsd 2.95324e+02 3.79619e+01 1.93606e-04 DD step 50129999 load imb.: force 1.6% Step Time Lambda 50130000 1002600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97952e+03 1.18890e+04 9.36735e+00 5.23194e+01 -8.97106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40481e+04 -1.49519e+04 -1.23780e+05 3.09119e+04 -9.28685e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 -3.60247e+01 1.95289e-04 DD step 50134999 load imb.: force 3.4% Step Time Lambda 50135000 1002700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04381e+03 1.18861e+04 1.86701e+01 3.44642e+01 -8.94175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39069e+04 -1.50146e+04 -1.23356e+05 3.03559e+04 -9.30002e+04 Temperature Pressure (bar) Constr. rmsd 2.97309e+02 -7.56200e-02 1.85899e-04 DD step 50139999 load imb.: force 3.0% Step Time Lambda 50140000 1002800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90066e+03 1.16670e+04 9.72777e+00 4.41021e+01 -8.91825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32759e+04 -1.49172e+04 -1.22754e+05 3.08102e+04 -9.19439e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 -6.34752e+01 1.95530e-04 DD step 50144999 load imb.: force 4.3% Step Time Lambda 50145000 1002900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01997e+03 1.18849e+04 2.69910e+01 5.91976e+01 -8.90432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41655e+04 -1.50419e+04 -1.23260e+05 3.04123e+04 -9.28472e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 1.27682e+01 1.91019e-04 DD step 50149999 load imb.: force 3.3% Step Time Lambda 50150000 1003000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96978e+03 1.18197e+04 2.31403e+01 4.64408e+01 -8.92117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43669e+04 -1.50043e+04 -1.23724e+05 3.04402e+04 -9.32835e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 -1.13637e+01 1.97231e-04 DD step 50154999 load imb.: force 1.5% Step Time Lambda 50155000 1003100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95298e+03 1.22186e+04 2.29374e+01 6.81837e+01 -8.96983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47209e+04 -1.51321e+04 -1.24289e+05 3.10789e+04 -9.32098e+04 Temperature Pressure (bar) Constr. rmsd 3.04390e+02 8.88746e+01 1.99436e-04 DD step 50159999 load imb.: force 2.6% Step Time Lambda 50160000 1003200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15516e+03 1.18481e+04 1.57838e+01 5.13360e+01 -8.99896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42977e+04 -1.49523e+04 -1.24169e+05 3.12822e+04 -9.28871e+04 Temperature Pressure (bar) Constr. rmsd 3.06381e+02 -3.83155e+01 1.95450e-04 DD step 50164999 load imb.: force 5.0% Step Time Lambda 50165000 1003300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93132e+03 1.19612e+04 2.07052e+01 6.17872e+01 -8.92578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38509e+04 -1.50821e+04 -1.23216e+05 3.11046e+04 -9.21110e+04 Temperature Pressure (bar) Constr. rmsd 3.04642e+02 3.46679e+00 2.07004e-04 DD step 50169999 load imb.: force 2.4% Step Time Lambda 50170000 1003400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24982e+03 1.21975e+04 1.13187e+01 4.47893e+01 -8.97561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44584e+04 -1.52045e+04 -1.23916e+05 3.08721e+04 -9.30436e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 3.65951e+01 1.98067e-04 DD step 50174999 load imb.: force 1.9% Step Time Lambda 50175000 1003500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12779e+03 1.18639e+04 2.18776e+01 7.67223e+01 -8.94292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41677e+04 -1.49691e+04 -1.23476e+05 3.09297e+04 -9.25460e+04 Temperature Pressure (bar) Constr. rmsd 3.02929e+02 1.20579e+02 1.89271e-04 DD step 50179999 load imb.: force 2.2% Step Time Lambda 50180000 1003600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03394e+03 1.20838e+04 1.53909e+01 4.38878e+01 -8.91436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47071e+04 -1.51843e+04 -1.23858e+05 3.00572e+04 -9.38008e+04 Temperature Pressure (bar) Constr. rmsd 2.94383e+02 8.56150e+01 1.99853e-04 DD step 50184999 load imb.: force 2.4% Step Time Lambda 50185000 1003700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05359e+03 1.17990e+04 1.63354e+01 4.30370e+01 -8.88298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37462e+04 -1.49166e+04 -1.22581e+05 3.08342e+04 -9.17465e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 1.16585e+02 1.96040e-04 DD step 50189999 load imb.: force 1.6% Step Time Lambda 50190000 1003800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05560e+03 1.18979e+04 1.45523e+01 4.51455e+01 -8.93059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41076e+04 -1.50760e+04 -1.23476e+05 3.04184e+04 -9.30580e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 5.27672e+01 2.06055e-04 DD step 50194999 load imb.: force 1.7% Step Time Lambda 50195000 1003900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16573e+03 1.18510e+04 7.76233e+00 4.70466e+01 -8.91176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46571e+04 -1.51747e+04 -1.23878e+05 3.03852e+04 -9.34927e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 -2.23964e+01 1.91121e-04 DD step 50199999 load imb.: force 2.4% Step Time Lambda 50200000 1004000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26500e+03 1.18554e+04 1.45152e+01 4.63287e+01 -9.01263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39459e+04 -1.50157e+04 -1.23907e+05 3.07332e+04 -9.31734e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 -2.05879e+01 1.93554e-04 DD step 50204999 load imb.: force 2.5% Step Time Lambda 50205000 1004100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06731e+03 1.20148e+04 1.88936e+01 7.36738e+01 -8.90712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40399e+04 -1.49451e+04 -1.22881e+05 3.10910e+04 -9.17905e+04 Temperature Pressure (bar) Constr. rmsd 3.04508e+02 -2.05151e+01 2.09393e-04 DD step 50209999 load imb.: force 1.9% Step Time Lambda 50210000 1004200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16453e+03 1.19055e+04 1.27100e+01 6.47718e+01 -8.98730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38451e+04 -1.50490e+04 -1.23620e+05 3.12641e+04 -9.23554e+04 Temperature Pressure (bar) Constr. rmsd 3.06204e+02 -1.76630e+01 2.01194e-04 DD step 50214999 load imb.: force 1.3% Step Time Lambda 50215000 1004300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88282e+03 1.19551e+04 2.13539e+01 4.98679e+01 -8.96397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.50605e+04 -1.24146e+05 3.05419e+04 -9.36043e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 2.78401e+01 1.91550e-04 DD step 50219999 load imb.: force 2.4% Step Time Lambda 50220000 1004400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08825e+03 1.16915e+04 2.20293e+01 5.00550e+01 -8.90179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38112e+04 -1.49259e+04 -1.22903e+05 3.08343e+04 -9.20689e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 -3.89026e+01 1.99774e-04 DD step 50224999 load imb.: force 2.6% Step Time Lambda 50225000 1004500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04112e+03 1.18315e+04 1.00715e+01 3.62450e+01 -8.92389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43402e+04 -1.50002e+04 -1.23660e+05 3.04118e+04 -9.32486e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 3.49876e+01 1.98242e-04 DD step 50229999 load imb.: force 2.3% Step Time Lambda 50230000 1004600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98261e+03 1.19590e+04 1.46749e+01 5.60683e+01 -8.95318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43131e+04 -1.50162e+04 -1.23849e+05 3.09184e+04 -9.29303e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 6.00765e+01 1.88503e-04 DD step 50234999 load imb.: force 4.1% Step Time Lambda 50235000 1004700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06219e+03 1.18601e+04 2.38820e+01 7.28398e+01 -8.98146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39090e+04 -1.51437e+04 -1.23848e+05 3.12089e+04 -9.26395e+04 Temperature Pressure (bar) Constr. rmsd 3.05663e+02 5.08140e+01 2.06802e-04 DD step 50239999 load imb.: force 3.5% Step Time Lambda 50240000 1004800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16159e+03 1.19465e+04 1.94313e+01 4.63296e+01 -8.93904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42729e+04 -1.51377e+04 -1.23627e+05 3.05856e+04 -9.30416e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -3.17538e+01 2.03103e-04 DD step 50244999 load imb.: force 2.2% Step Time Lambda 50245000 1004900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95030e+03 1.20214e+04 1.59293e+01 5.14960e+01 -8.96030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40457e+04 -1.48994e+04 -1.23509e+05 3.02341e+04 -9.32748e+04 Temperature Pressure (bar) Constr. rmsd 2.96116e+02 7.89509e+01 1.94540e-04 DD step 50249999 load imb.: force 1.9% Step Time Lambda 50250000 1005000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92056e+03 1.16520e+04 8.76274e+00 8.50876e+01 -8.94496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39979e+04 -1.48663e+04 -1.23647e+05 2.98331e+04 -9.38143e+04 Temperature Pressure (bar) Constr. rmsd 2.92189e+02 3.77070e+01 1.96301e-04 DD step 50254999 load imb.: force 4.2% Step Time Lambda 50255000 1005100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16558e+03 1.18813e+04 2.38413e+01 5.34833e+01 -8.97620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.52185e+04 -1.24653e+05 3.04122e+04 -9.42412e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 3.38031e+01 1.99567e-04 DD step 50259999 load imb.: force 3.0% Step Time Lambda 50260000 1005200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11032e+03 1.20169e+04 2.34407e+01 6.94202e+01 -8.91206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36537e+04 -1.51006e+04 -1.22655e+05 3.03703e+04 -9.22845e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 -7.59609e+01 1.99997e-04 DD step 50264999 load imb.: force 2.4% Step Time Lambda 50265000 1005300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04950e+03 1.18965e+04 2.39260e+01 5.87808e+01 -8.93931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37141e+04 -1.51196e+04 -1.23198e+05 3.04931e+04 -9.27050e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 -1.28128e+01 2.04248e-04 DD step 50269999 load imb.: force 2.4% Step Time Lambda 50270000 1005400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96290e+03 1.18158e+04 3.45588e+00 7.34247e+01 -8.89860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38681e+04 -1.49096e+04 -1.22908e+05 3.09790e+04 -9.19291e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 -4.00233e+00 2.04365e-04 DD step 50274999 load imb.: force 2.5% Step Time Lambda 50275000 1005500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41548e+03 1.18047e+04 2.05331e+01 6.38196e+01 -8.93639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33534e+04 -1.50840e+04 -1.22497e+05 3.05041e+04 -9.19925e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 2.05896e+01 1.98823e-04 DD step 50279999 load imb.: force 2.1% Step Time Lambda 50280000 1005600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14535e+03 1.19493e+04 1.32004e+01 4.63236e+01 -8.97841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37688e+04 -1.51335e+04 -1.23532e+05 3.05680e+04 -9.29643e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 3.13888e+01 2.01892e-04 DD step 50284999 load imb.: force 3.3% Step Time Lambda 50285000 1005700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96380e+03 1.19340e+04 2.39251e+01 4.98223e+01 -8.91623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43116e+04 -1.50791e+04 -1.23581e+05 3.06942e+04 -9.28872e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 -4.49809e+01 1.96025e-04 DD step 50289999 load imb.: force 3.7% Step Time Lambda 50290000 1005800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06803e+03 1.18013e+04 2.37999e+01 4.66459e+01 -8.94924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33230e+04 -1.49699e+04 -1.22846e+05 3.05550e+04 -9.22906e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 -8.92912e+01 1.93104e-04 DD step 50294999 load imb.: force 3.4% Step Time Lambda 50295000 1005900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08215e+03 1.19909e+04 1.41180e+01 6.83426e+01 -8.89844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40776e+04 -1.50482e+04 -1.22955e+05 3.07746e+04 -9.21801e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 9.44823e+00 1.96309e-04 Writing checkpoint, step 50299680 at Mon Mar 9 08:04:23 2015 DD step 50299999 load imb.: force 2.1% Step Time Lambda 50300000 1006000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97662e+03 1.20452e+04 8.81886e+00 7.98948e+01 -8.92274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45228e+04 -1.50755e+04 -1.23715e+05 3.07609e+04 -9.29543e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -7.30676e+01 1.90014e-04 DD step 50304999 load imb.: force 2.5% Step Time Lambda 50305000 1006100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27727e+03 1.20388e+04 1.56910e+01 5.28423e+01 -8.93747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41041e+04 -1.52110e+04 -1.23305e+05 3.04589e+04 -9.28463e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 -2.90838e+00 1.82706e-04 DD step 50309999 load imb.: force 3.2% Step Time Lambda 50310000 1006200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19811e+03 1.21038e+04 1.28710e+01 4.83325e+01 -8.92000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39123e+04 -1.51925e+04 -1.22942e+05 3.03530e+04 -9.25886e+04 Temperature Pressure (bar) Constr. rmsd 2.97281e+02 -4.15595e+01 1.94373e-04 DD step 50314999 load imb.: force 1.3% Step Time Lambda 50315000 1006300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19641e+03 1.18991e+04 6.42749e+00 5.27058e+01 -8.94910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38355e+04 -1.50831e+04 -1.23255e+05 3.08530e+04 -9.24020e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 1.90975e+01 2.02244e-04 DD step 50319999 load imb.: force 3.5% Step Time Lambda 50320000 1006400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12010e+03 1.19733e+04 1.49700e+01 5.79300e+01 -8.95468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38245e+04 -1.49591e+04 -1.23164e+05 3.08033e+04 -9.23607e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 -8.96466e+01 2.04669e-04 DD step 50324999 load imb.: force 4.2% Step Time Lambda 50325000 1006500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09641e+03 1.19867e+04 1.95543e+01 4.76770e+01 -8.94585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42549e+04 -1.48869e+04 -1.23450e+05 3.12133e+04 -9.22366e+04 Temperature Pressure (bar) Constr. rmsd 3.05707e+02 6.62475e+01 1.97976e-04 DD step 50329999 load imb.: force 3.1% Step Time Lambda 50330000 1006600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98611e+03 1.21276e+04 1.74942e+01 8.07239e+01 -8.94003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45126e+04 -1.52293e+04 -1.23930e+05 3.07954e+04 -9.31349e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 5.35526e+01 1.91673e-04 DD step 50334999 load imb.: force 3.1% Step Time Lambda 50335000 1006700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02858e+03 1.20204e+04 1.06290e+01 5.04910e+01 -8.90071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36945e+04 -1.50029e+04 -1.22594e+05 3.04418e+04 -9.21527e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 4.11485e+01 1.91023e-04 DD step 50339999 load imb.: force 3.8% Step Time Lambda 50340000 1006800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99970e+03 1.20209e+04 2.87183e+01 3.31902e+01 -8.88245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.51656e+04 -1.23521e+05 3.12427e+04 -9.22785e+04 Temperature Pressure (bar) Constr. rmsd 3.05995e+02 7.37168e+01 1.99594e-04 DD step 50344999 load imb.: force 2.7% Step Time Lambda 50345000 1006900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20039e+03 1.17084e+04 2.90368e+01 5.72151e+01 -8.97487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35460e+04 -1.50760e+04 -1.23376e+05 3.00533e+04 -9.33223e+04 Temperature Pressure (bar) Constr. rmsd 2.94345e+02 -2.94027e+01 1.85534e-04 DD step 50349999 load imb.: force 2.7% Step Time Lambda 50350000 1007000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05540e+03 1.17754e+04 3.22469e+01 4.59084e+01 -8.97138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36345e+04 -1.49972e+04 -1.23437e+05 3.02479e+04 -9.31886e+04 Temperature Pressure (bar) Constr. rmsd 2.96252e+02 5.19324e+01 2.01224e-04 DD step 50354999 load imb.: force 3.6% Step Time Lambda 50355000 1007100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98574e+03 1.17980e+04 1.78067e+01 6.64649e+01 -8.93048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39339e+04 -1.49413e+04 -1.23312e+05 3.07870e+04 -9.25250e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 -5.97383e+01 2.01661e-04 DD step 50359999 load imb.: force 3.7% Step Time Lambda 50360000 1007200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90946e+03 1.17969e+04 2.65418e+01 6.10322e+01 -8.96293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37536e+04 -1.49607e+04 -1.23550e+05 3.06946e+04 -9.28551e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 -3.42124e+01 1.80282e-04 DD step 50364999 load imb.: force 2.0% Step Time Lambda 50365000 1007300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14880e+03 1.19475e+04 1.05584e+01 4.44293e+01 -8.95071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39002e+04 -1.51617e+04 -1.23418e+05 3.03225e+04 -9.30952e+04 Temperature Pressure (bar) Constr. rmsd 2.96982e+02 4.96576e+01 1.99163e-04 DD step 50369999 load imb.: force 1.9% Step Time Lambda 50370000 1007400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01291e+03 1.18155e+04 2.64314e+01 6.34653e+01 -8.92914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38687e+04 -1.49291e+04 -1.23171e+05 3.03452e+04 -9.28256e+04 Temperature Pressure (bar) Constr. rmsd 2.97204e+02 7.92930e+01 2.05436e-04 DD step 50374999 load imb.: force 4.1% Step Time Lambda 50375000 1007500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03784e+03 1.17253e+04 1.56765e+01 5.26584e+01 -8.95415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37583e+04 -1.49538e+04 -1.23422e+05 3.06258e+04 -9.27964e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 -1.41452e+01 2.00909e-04 DD step 50379999 load imb.: force 1.4% Step Time Lambda 50380000 1007600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12065e+03 1.18300e+04 7.71990e+00 6.94861e+01 -8.91627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36661e+04 -1.49989e+04 -1.22800e+05 3.08026e+04 -9.19972e+04 Temperature Pressure (bar) Constr. rmsd 3.01684e+02 -4.77272e+01 1.95952e-04 DD step 50384999 load imb.: force 1.3% Step Time Lambda 50385000 1007700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97053e+03 1.20583e+04 1.45322e+01 6.30699e+01 -8.92582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41163e+04 -1.50431e+04 -1.23311e+05 3.04217e+04 -9.28895e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 2.97685e+01 1.93304e-04 DD step 50389999 load imb.: force 3.5% Step Time Lambda 50390000 1007800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05846e+03 1.18949e+04 1.07174e+01 6.38707e+01 -8.89450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44779e+04 -1.51297e+04 -1.23525e+05 3.05354e+04 -9.29892e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 4.87874e+01 1.99882e-04 DD step 50394999 load imb.: force 3.0% Step Time Lambda 50395000 1007900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16956e+03 1.20308e+04 1.40991e+01 7.85542e+01 -8.89322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47972e+04 -1.52825e+04 -1.23719e+05 3.12288e+04 -9.24903e+04 Temperature Pressure (bar) Constr. rmsd 3.05858e+02 1.13837e+02 2.02899e-04 DD step 50399999 load imb.: force 2.3% Step Time Lambda 50400000 1008000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11354e+03 1.20406e+04 9.47177e+00 2.38235e+01 -8.93646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47074e+04 -1.51855e+04 -1.24070e+05 3.06482e+04 -9.34220e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 6.62903e+01 1.95356e-04 DD step 50404999 load imb.: force 1.7% Step Time Lambda 50405000 1008100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10859e+03 1.18236e+04 1.51060e+01 5.60117e+01 -8.93086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36877e+04 -1.49234e+04 -1.22916e+05 3.07409e+04 -9.21755e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 -8.55759e+00 1.86610e-04 DD step 50409999 load imb.: force 2.0% Step Time Lambda 50410000 1008200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11883e+03 1.19172e+04 1.28893e+01 4.60735e+01 -8.93565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40020e+04 -1.52746e+04 -1.23538e+05 3.05749e+04 -9.29631e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 5.71661e+01 1.96272e-04 DD step 50414999 load imb.: force 3.3% Step Time Lambda 50415000 1008300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00888e+03 1.19089e+04 1.00722e+01 5.03266e+01 -8.96196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32865e+04 -1.50544e+04 -1.22982e+05 3.12822e+04 -9.17002e+04 Temperature Pressure (bar) Constr. rmsd 3.06381e+02 -4.17132e+00 2.02781e-04 DD step 50419999 load imb.: force 4.0% Step Time Lambda 50420000 1008400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01231e+03 1.18078e+04 1.97840e+01 8.51481e+01 -8.93118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42352e+04 -1.49811e+04 -1.23603e+05 3.11489e+04 -9.24542e+04 Temperature Pressure (bar) Constr. rmsd 3.05076e+02 2.01328e+01 1.89814e-04 DD step 50424999 load imb.: force 3.7% Step Time Lambda 50425000 1008500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08689e+03 1.18239e+04 1.59289e+01 7.72575e+01 -8.92234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31695e+04 -1.49165e+04 -1.22305e+05 3.01798e+04 -9.21256e+04 Temperature Pressure (bar) Constr. rmsd 2.95584e+02 -1.30065e+01 1.99403e-04 DD step 50429999 load imb.: force 3.0% Step Time Lambda 50430000 1008600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01456e+03 1.18823e+04 1.38188e+01 9.32485e+01 -8.95481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36089e+04 -1.48827e+04 -1.23036e+05 3.09068e+04 -9.21289e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 -8.17657e+01 2.08316e-04 DD step 50434999 load imb.: force 2.3% Step Time Lambda 50435000 1008700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02427e+03 1.17560e+04 1.76789e+01 5.25040e+01 -8.93701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40964e+04 -1.50568e+04 -1.23673e+05 3.09113e+04 -9.27615e+04 Temperature Pressure (bar) Constr. rmsd 3.02749e+02 -5.80249e+01 1.93501e-04 DD step 50439999 load imb.: force 3.3% Step Time Lambda 50440000 1008800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10889e+03 1.20654e+04 3.34686e+01 5.51138e+01 -8.92881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44319e+04 -1.51696e+04 -1.23627e+05 3.10427e+04 -9.25841e+04 Temperature Pressure (bar) Constr. rmsd 3.04035e+02 1.89828e+01 1.99794e-04 DD step 50444999 load imb.: force 2.6% Step Time Lambda 50445000 1008900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95399e+03 1.20121e+04 1.28920e+01 5.99630e+01 -8.91990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35613e+04 -1.49122e+04 -1.22634e+05 3.02622e+04 -9.23714e+04 Temperature Pressure (bar) Constr. rmsd 2.96392e+02 -1.85917e+02 1.93893e-04 DD step 50449999 load imb.: force 4.7% Step Time Lambda 50450000 1009000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02058e+03 1.22230e+04 2.25674e+01 6.12619e+01 -8.95642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43338e+04 -1.50557e+04 -1.23626e+05 3.09469e+04 -9.26793e+04 Temperature Pressure (bar) Constr. rmsd 3.03098e+02 -2.68550e+01 1.89674e-04 DD step 50454999 load imb.: force 3.2% Step Time Lambda 50455000 1009100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91419e+03 1.18509e+04 1.07375e+01 6.20095e+01 -8.95492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40982e+04 -1.50514e+04 -1.23861e+05 3.06444e+04 -9.32165e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 5.90836e+01 2.07682e-04 DD step 50459999 load imb.: force 2.6% Step Time Lambda 50460000 1009200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09010e+03 1.18225e+04 2.08009e+01 5.06227e+01 -8.92499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.49612e+04 -1.23239e+05 3.06681e+04 -9.25704e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 2.17631e+01 1.94300e-04 DD step 50464999 load imb.: force 3.1% Step Time Lambda 50465000 1009300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13845e+03 1.18049e+04 1.48259e+01 5.99898e+01 -8.95534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41843e+04 -1.51635e+04 -1.23883e+05 3.07712e+04 -9.31119e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 -3.45011e+00 2.00276e-04 DD step 50469999 load imb.: force 2.6% Step Time Lambda 50470000 1009400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05929e+03 1.19244e+04 3.79271e+01 6.46603e+01 -8.87863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35649e+04 -1.50685e+04 -1.22334e+05 3.11347e+04 -9.11988e+04 Temperature Pressure (bar) Constr. rmsd 3.04937e+02 -6.22760e+00 1.98619e-04 DD step 50474999 load imb.: force 2.3% Step Time Lambda 50475000 1009500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87047e+03 1.19038e+04 2.18826e+01 7.17093e+01 -8.93644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39655e+04 -1.49924e+04 -1.23454e+05 3.06687e+04 -9.27858e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 6.64063e+01 1.88754e-04 DD step 50479999 load imb.: force 4.7% Step Time Lambda 50480000 1009600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82018e+03 1.19966e+04 1.79481e+01 6.10333e+01 -8.94409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40205e+04 -1.49964e+04 -1.23562e+05 3.07233e+04 -9.28388e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -1.46449e+02 1.95924e-04 DD step 50484999 load imb.: force 4.9% Step Time Lambda 50485000 1009700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09781e+03 1.18412e+04 3.67790e+01 7.55813e+01 -8.94924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43053e+04 -1.51518e+04 -1.23898e+05 3.08964e+04 -9.30018e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -5.37685e+01 1.97692e-04 DD step 50489999 load imb.: force 4.2% Step Time Lambda 50490000 1009800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91648e+03 1.18762e+04 1.85786e+01 5.01745e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39173e+04 -1.50281e+04 -1.23426e+05 3.10259e+04 -9.23999e+04 Temperature Pressure (bar) Constr. rmsd 3.03871e+02 -2.44487e+01 2.07237e-04 DD step 50494999 load imb.: force 2.7% Step Time Lambda 50495000 1009900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24569e+03 1.17174e+04 2.00445e+01 5.03478e+01 -8.93960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36107e+04 -1.48751e+04 -1.22848e+05 3.14487e+04 -9.13995e+04 Temperature Pressure (bar) Constr. rmsd 3.08012e+02 1.14217e+02 2.06486e-04 Writing checkpoint, step 50499305 at Mon Mar 9 08:19:23 2015 DD step 50499999 load imb.: force 2.9% Step Time Lambda 50500000 1010000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96404e+03 1.15545e+04 1.81717e+01 6.10681e+01 -8.92249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35843e+04 -1.48740e+04 -1.23085e+05 3.03378e+04 -9.27476e+04 Temperature Pressure (bar) Constr. rmsd 2.97131e+02 -2.60972e+01 1.82902e-04 DD step 50504999 load imb.: force 2.6% Step Time Lambda 50505000 1010100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08402e+03 1.19437e+04 1.53095e+01 5.39778e+01 -8.92301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37448e+04 -1.50041e+04 -1.22882e+05 3.12152e+04 -9.16669e+04 Temperature Pressure (bar) Constr. rmsd 3.05725e+02 -6.44343e+01 1.91693e-04 DD step 50509999 load imb.: force 1.3% Step Time Lambda 50510000 1010200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05954e+03 1.18724e+04 1.58541e+01 5.93620e+01 -8.92632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42279e+04 -1.51357e+04 -1.23620e+05 3.10068e+04 -9.26129e+04 Temperature Pressure (bar) Constr. rmsd 3.03684e+02 5.42058e+01 1.96314e-04 DD step 50514999 load imb.: force 2.4% Step Time Lambda 50515000 1010300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99616e+03 1.19918e+04 1.68658e+01 4.59331e+01 -8.86406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41357e+04 -1.51269e+04 -1.22852e+05 3.02828e+04 -9.25696e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 -5.43914e+01 1.86508e-04 DD step 50519999 load imb.: force 5.1% Step Time Lambda 50520000 1010400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10711e+03 1.21109e+04 1.23957e+01 5.61585e+01 -8.85980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46940e+04 -1.51511e+04 -1.23157e+05 3.13943e+04 -9.17623e+04 Temperature Pressure (bar) Constr. rmsd 3.07479e+02 9.73048e+01 2.04703e-04 DD step 50524999 load imb.: force 2.9% Step Time Lambda 50525000 1010500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03373e+03 1.18201e+04 1.30297e+01 5.50104e+01 -8.88451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36924e+04 -1.49963e+04 -1.22612e+05 3.02838e+04 -9.23281e+04 Temperature Pressure (bar) Constr. rmsd 2.96603e+02 -5.21897e+01 1.93142e-04 DD step 50529999 load imb.: force 3.9% Step Time Lambda 50530000 1010600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00668e+03 1.18019e+04 1.93937e+01 3.86505e+01 -8.94315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36440e+04 -1.50013e+04 -1.23210e+05 3.11053e+04 -9.21049e+04 Temperature Pressure (bar) Constr. rmsd 3.04648e+02 1.73799e+00 2.03793e-04 DD step 50534999 load imb.: force 3.1% Step Time Lambda 50535000 1010700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02732e+03 1.19090e+04 1.22259e+01 4.29550e+01 -8.92251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35478e+04 -1.50787e+04 -1.22860e+05 3.07524e+04 -9.21076e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 9.57421e+01 2.05853e-04 DD step 50539999 load imb.: force 3.7% Step Time Lambda 50540000 1010800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08712e+03 1.19821e+04 1.43587e+01 4.06804e+01 -8.93926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41152e+04 -1.50223e+04 -1.23406e+05 3.07665e+04 -9.26394e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 4.49155e+01 1.93543e-04 DD step 50544999 load imb.: force 1.9% Step Time Lambda 50545000 1010900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09155e+03 1.21445e+04 2.77344e+01 6.64965e+01 -8.93573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41487e+04 -1.51732e+04 -1.23349e+05 3.04058e+04 -9.29431e+04 Temperature Pressure (bar) Constr. rmsd 2.97798e+02 -6.11227e+01 1.94249e-04 DD step 50549999 load imb.: force 2.3% Step Time Lambda 50550000 1011000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01973e+03 1.19330e+04 1.49210e+01 5.07513e+01 -8.87258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38138e+04 -1.50657e+04 -1.22587e+05 3.05989e+04 -9.19881e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 -4.98677e+01 1.87833e-04 DD step 50554999 load imb.: force 2.0% Step Time Lambda 50555000 1011100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08538e+03 1.16427e+04 1.65186e+01 5.98008e+01 -8.92775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37413e+04 -1.48905e+04 -1.23105e+05 3.03924e+04 -9.27124e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 -6.72479e+01 2.02910e-04 DD step 50559999 load imb.: force 1.8% Step Time Lambda 50560000 1011200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98695e+03 1.18416e+04 2.20314e+01 5.14535e+01 -8.85089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42503e+04 -1.50255e+04 -1.22883e+05 3.06215e+04 -9.22612e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -2.80384e+01 1.86783e-04 DD step 50564999 load imb.: force 1.9% Step Time Lambda 50565000 1011300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13542e+03 1.22113e+04 1.98521e+01 5.65072e+01 -8.94211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49323e+04 -1.51541e+04 -1.24084e+05 3.07038e+04 -9.33806e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 3.76840e+01 1.93227e-04 DD step 50569999 load imb.: force 2.3% Step Time Lambda 50570000 1011400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11064e+03 1.19766e+04 1.53156e+01 5.89500e+01 -8.90993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38167e+04 -1.50799e+04 -1.22834e+05 3.13434e+04 -9.14910e+04 Temperature Pressure (bar) Constr. rmsd 3.06981e+02 -4.05332e+00 1.99678e-04 DD step 50574999 load imb.: force 2.8% Step Time Lambda 50575000 1011500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06219e+03 1.20148e+04 2.15398e+01 7.83686e+01 -8.91791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45113e+04 -1.51231e+04 -1.23637e+05 3.03825e+04 -9.32542e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 6.62226e+01 2.06654e-04 DD step 50579999 load imb.: force 3.0% Step Time Lambda 50580000 1011600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08283e+03 1.18467e+04 9.40864e+00 4.90885e+01 -8.96113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36568e+04 -1.49995e+04 -1.23280e+05 3.05236e+04 -9.27560e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 6.60191e+00 1.92381e-04 DD step 50584999 load imb.: force 3.3% Step Time Lambda 50585000 1011700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03208e+03 1.20272e+04 1.03485e+01 7.23742e+01 -8.90423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41158e+04 -1.50328e+04 -1.23049e+05 3.11242e+04 -9.19247e+04 Temperature Pressure (bar) Constr. rmsd 3.04834e+02 7.17234e+01 2.05016e-04 DD step 50589999 load imb.: force 1.8% Step Time Lambda 50590000 1011800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06627e+03 1.19644e+04 3.15695e+01 6.13436e+01 -8.96009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39931e+04 -1.51228e+04 -1.23593e+05 3.05023e+04 -9.30908e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -3.33575e+01 1.92433e-04 DD step 50594999 load imb.: force 1.2% Step Time Lambda 50595000 1011900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16965e+03 1.20933e+04 1.68571e+01 7.08729e+01 -8.90538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38492e+04 -1.50416e+04 -1.22594e+05 3.10467e+04 -9.15473e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 5.32609e+01 2.01143e-04 DD step 50599999 load imb.: force 2.8% Step Time Lambda 50600000 1012000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19624e+03 1.19032e+04 1.93542e+01 5.61025e+01 -8.91790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37556e+04 -1.48887e+04 -1.22648e+05 3.02044e+04 -9.24440e+04 Temperature Pressure (bar) Constr. rmsd 2.95825e+02 -7.06300e+01 1.92488e-04 DD step 50604999 load imb.: force 2.9% Step Time Lambda 50605000 1012100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94009e+03 1.17764e+04 3.05970e+01 6.10316e+01 -8.90720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39295e+04 -1.49285e+04 -1.23122e+05 3.10487e+04 -9.20732e+04 Temperature Pressure (bar) Constr. rmsd 3.04094e+02 -1.02783e+02 1.91390e-04 DD step 50609999 load imb.: force 5.4% Step Time Lambda 50610000 1012200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18363e+03 1.18651e+04 3.01222e+01 6.97696e+01 -8.94854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42481e+04 -1.50749e+04 -1.23660e+05 3.05027e+04 -9.31571e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 5.43429e+01 1.86674e-04 DD step 50614999 load imb.: force 3.4% Step Time Lambda 50615000 1012300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12162e+03 1.18533e+04 2.36283e+01 4.18360e+01 -9.00225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42107e+04 -1.50561e+04 -1.24249e+05 3.04624e+04 -9.37864e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 3.61186e+01 1.99100e-04 DD step 50619999 load imb.: force 3.6% Step Time Lambda 50620000 1012400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16438e+03 1.20783e+04 2.69097e+01 6.56930e+01 -8.94942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44451e+04 -1.51307e+04 -1.23735e+05 3.08614e+04 -9.28734e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 4.17126e+01 2.15369e-04 DD step 50624999 load imb.: force 2.9% Step Time Lambda 50625000 1012500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99714e+03 1.16305e+04 3.77220e+01 6.24571e+01 -8.87885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38644e+04 -1.49043e+04 -1.22829e+05 3.07134e+04 -9.21160e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 4.83559e+01 1.94884e-04 DD step 50629999 load imb.: force 2.2% Step Time Lambda 50630000 1012600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10154e+03 1.20385e+04 1.79918e+01 4.53421e+01 -8.88918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47018e+04 -1.50154e+04 -1.23406e+05 3.03429e+04 -9.30627e+04 Temperature Pressure (bar) Constr. rmsd 2.97182e+02 -1.79576e+01 2.12889e-04 DD step 50634999 load imb.: force 2.7% Step Time Lambda 50635000 1012700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01595e+03 1.19203e+04 2.07814e+01 7.06178e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37670e+04 -1.50236e+04 -1.23073e+05 3.02436e+04 -9.28299e+04 Temperature Pressure (bar) Constr. rmsd 2.96209e+02 7.63191e+00 1.82988e-04 DD step 50639999 load imb.: force 1.7% Step Time Lambda 50640000 1012800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00635e+03 1.17817e+04 1.72889e+01 6.38500e+01 -8.93873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36787e+04 -1.49235e+04 -1.23120e+05 3.03228e+04 -9.27975e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 1.49019e+02 1.90971e-04 DD step 50644999 load imb.: force 2.8% Step Time Lambda 50645000 1012900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18344e+03 1.20851e+04 1.27716e+01 8.10978e+01 -8.97024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36514e+04 -1.51343e+04 -1.23126e+05 3.08916e+04 -9.22341e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 -3.13810e+01 2.02661e-04 DD step 50649999 load imb.: force 3.0% Step Time Lambda 50650000 1013000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06534e+03 1.16594e+04 1.61368e+01 3.53327e+01 -8.91974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38374e+04 -1.49239e+04 -1.23182e+05 3.07048e+04 -9.24777e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 -7.05881e+01 2.00825e-04 DD step 50654999 load imb.: force 4.9% Step Time Lambda 50655000 1013100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02752e+03 1.21084e+04 3.30396e+01 6.25437e+01 -8.88442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49142e+04 -1.50902e+04 -1.23617e+05 3.01852e+04 -9.34319e+04 Temperature Pressure (bar) Constr. rmsd 2.95637e+02 -5.10104e+01 1.86946e-04 DD step 50659999 load imb.: force 4.5% Step Time Lambda 50660000 1013200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03355e+03 1.19807e+04 2.80124e+01 7.46994e+01 -8.91884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37247e+04 -1.50486e+04 -1.22845e+05 3.07431e+04 -9.21015e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 -3.01617e+01 2.09773e-04 DD step 50664999 load imb.: force 4.0% Step Time Lambda 50665000 1013300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07040e+03 1.19093e+04 1.92313e+01 6.74031e+01 -8.94322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45502e+04 -1.50328e+04 -1.23949e+05 3.07898e+04 -9.31591e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 -8.96739e-01 1.94864e-04 DD step 50669999 load imb.: force 5.0% Step Time Lambda 50670000 1013400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28028e+03 1.20100e+04 2.83738e+01 8.09614e+01 -8.96486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.50589e+04 -1.23895e+05 3.09268e+04 -9.29677e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 2.74683e+01 2.10252e-04 DD step 50674999 load imb.: force 3.7% Step Time Lambda 50675000 1013500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01314e+03 1.16814e+04 2.65821e+01 5.86021e+01 -8.96689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29183e+04 -1.48567e+04 -1.22664e+05 3.08268e+04 -9.18373e+04 Temperature Pressure (bar) Constr. rmsd 3.01921e+02 -5.36849e+01 1.89487e-04 DD step 50679999 load imb.: force 3.4% Step Time Lambda 50680000 1013600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97873e+03 1.21170e+04 2.03716e+01 6.93715e+01 -8.89089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40341e+04 -1.50141e+04 -1.22772e+05 3.06781e+04 -9.20935e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 5.53459e+01 1.96444e-04 DD step 50684999 load imb.: force 2.6% Step Time Lambda 50685000 1013700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19592e+03 1.15967e+04 1.65433e+01 5.94511e+01 -8.95178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33300e+04 -1.49423e+04 -1.22922e+05 3.11480e+04 -9.17735e+04 Temperature Pressure (bar) Constr. rmsd 3.05067e+02 -3.16473e+01 2.00005e-04 DD step 50689999 load imb.: force 3.9% Step Time Lambda 50690000 1013800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14693e+03 1.19778e+04 2.49794e+01 6.43701e+01 -8.91408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41645e+04 -1.50690e+04 -1.23160e+05 3.03962e+04 -9.27640e+04 Temperature Pressure (bar) Constr. rmsd 2.97704e+02 -9.70425e+01 1.98611e-04 DD step 50694999 load imb.: force 2.8% Step Time Lambda 50695000 1013900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96810e+03 1.18440e+04 3.42939e+01 5.57740e+01 -8.89550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37399e+04 -1.49438e+04 -1.22737e+05 3.09782e+04 -9.17584e+04 Temperature Pressure (bar) Constr. rmsd 3.03403e+02 -6.71762e+00 2.07006e-04 Writing checkpoint, step 50698910 at Mon Mar 9 08:34:23 2015 DD step 50699999 load imb.: force 1.5% Step Time Lambda 50700000 1014000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11882e+03 1.19617e+04 9.89500e+00 4.61046e+01 -8.90005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43431e+04 -1.51644e+04 -1.23371e+05 3.02508e+04 -9.31207e+04 Temperature Pressure (bar) Constr. rmsd 2.96279e+02 5.62710e+01 2.01990e-04 DD step 50704999 load imb.: force 3.1% Step Time Lambda 50705000 1014100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04264e+03 1.21221e+04 1.77242e+01 6.32688e+01 -8.91833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41221e+04 -1.50401e+04 -1.23100e+05 3.07201e+04 -9.23796e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 1.14191e+01 1.93238e-04 DD step 50709999 load imb.: force 4.0% Step Time Lambda 50710000 1014200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13544e+03 1.18710e+04 1.21168e+01 7.13308e+01 -8.91555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36923e+04 -1.50283e+04 -1.22786e+05 3.04158e+04 -9.23704e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 -9.18134e+01 1.96230e-04 DD step 50714999 load imb.: force 3.0% Step Time Lambda 50715000 1014300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98549e+03 1.21123e+04 5.68536e+00 5.74981e+01 -8.94405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36320e+04 -1.49869e+04 -1.22898e+05 3.02487e+04 -9.26498e+04 Temperature Pressure (bar) Constr. rmsd 2.96259e+02 5.28990e+00 1.92339e-04 DD step 50719999 load imb.: force 1.7% Step Time Lambda 50720000 1014400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98417e+03 1.19808e+04 1.80088e+01 7.02793e+01 -8.86899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41245e+04 -1.50096e+04 -1.22771e+05 3.08509e+04 -9.19199e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 6.74725e+01 2.06400e-04 DD step 50724999 load imb.: force 3.6% Step Time Lambda 50725000 1014500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08655e+03 1.19175e+04 1.08562e+01 5.72135e+01 -8.92784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40712e+04 -1.50369e+04 -1.23314e+05 3.03874e+04 -9.29271e+04 Temperature Pressure (bar) Constr. rmsd 2.97618e+02 -5.31425e+01 1.91469e-04 DD step 50729999 load imb.: force 3.2% Step Time Lambda 50730000 1014600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18489e+03 1.19191e+04 2.62968e+01 3.58889e+01 -8.94312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38678e+04 -1.50455e+04 -1.23178e+05 3.06771e+04 -9.25012e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 -2.38802e+01 1.98370e-04 DD step 50734999 load imb.: force 2.7% Step Time Lambda 50735000 1014700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23798e+03 1.17617e+04 9.55038e+00 7.83636e+01 -8.94124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39120e+04 -1.49839e+04 -1.23221e+05 3.04879e+04 -9.27329e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 -4.80362e+01 1.85782e-04 DD step 50739999 load imb.: force 2.7% Step Time Lambda 50740000 1014800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19145e+03 1.18633e+04 2.32343e+01 4.72861e+01 -8.91889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43100e+04 -1.50600e+04 -1.23434e+05 3.02294e+04 -9.32043e+04 Temperature Pressure (bar) Constr. rmsd 2.96070e+02 5.97655e+01 2.06758e-04 DD step 50744999 load imb.: force 3.1% Step Time Lambda 50745000 1014900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92520e+03 1.19066e+04 2.36554e+01 5.14878e+01 -8.89488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38390e+04 -1.49806e+04 -1.22862e+05 3.08356e+04 -9.20259e+04 Temperature Pressure (bar) Constr. rmsd 3.02008e+02 -3.12843e+01 2.09987e-04 DD step 50749999 load imb.: force 2.8% Step Time Lambda 50750000 1015000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11404e+03 1.18659e+04 1.20521e+01 5.75487e+01 -8.97898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37817e+04 -1.49088e+04 -1.23431e+05 3.09644e+04 -9.24664e+04 Temperature Pressure (bar) Constr. rmsd 3.03268e+02 -8.58124e+00 1.98068e-04 DD step 50754999 load imb.: force 2.3% Step Time Lambda 50755000 1015100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87302e+03 1.20649e+04 1.39413e+01 6.92794e+01 -8.88955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41284e+04 -1.50361e+04 -1.23039e+05 3.02335e+04 -9.28054e+04 Temperature Pressure (bar) Constr. rmsd 2.96110e+02 8.04395e+01 1.87792e-04 DD step 50759999 load imb.: force 3.9% Step Time Lambda 50760000 1015200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02165e+03 1.20197e+04 1.17785e+01 6.03435e+01 -8.95542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44143e+04 -1.50676e+04 -1.23923e+05 3.06472e+04 -9.32754e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 4.85270e+01 1.95717e-04 DD step 50764999 load imb.: force 1.8% Step Time Lambda 50765000 1015300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87419e+03 1.20266e+04 1.60722e+01 4.77255e+01 -8.94962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44712e+04 -1.49232e+04 -1.23926e+05 3.07745e+04 -9.31515e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 -2.55935e+00 1.97211e-04 DD step 50769999 load imb.: force 3.2% Step Time Lambda 50770000 1015400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04579e+03 1.19806e+04 1.51364e+01 8.95646e+01 -8.92374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36646e+04 -1.50583e+04 -1.22829e+05 3.08809e+04 -9.19484e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 9.87329e+01 1.93395e-04 DD step 50774999 load imb.: force 2.0% Step Time Lambda 50775000 1015500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12844e+03 1.18745e+04 3.54348e+01 5.81549e+01 -8.98352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37848e+04 -1.49754e+04 -1.23499e+05 3.08272e+04 -9.26717e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 -1.24301e+02 1.78778e-04 DD step 50779999 load imb.: force 2.1% Step Time Lambda 50780000 1015600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90932e+03 1.19258e+04 2.85853e+01 6.17742e+01 -8.97329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43003e+04 -1.50272e+04 -1.24135e+05 3.05045e+04 -9.36304e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 -1.39991e+01 1.99888e-04 DD step 50784999 load imb.: force 3.6% Step Time Lambda 50785000 1015700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07811e+03 1.19060e+04 1.72975e+01 5.94436e+01 -8.93131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38474e+04 -1.49637e+04 -1.23063e+05 3.03548e+04 -9.27085e+04 Temperature Pressure (bar) Constr. rmsd 2.97298e+02 1.46732e+01 1.90085e-04 DD step 50789999 load imb.: force 1.6% Step Time Lambda 50790000 1015800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09166e+03 1.16058e+04 1.84520e+01 6.15722e+01 -8.90053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34982e+04 -1.48975e+04 -1.22624e+05 3.04443e+04 -9.21792e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 7.53671e+01 1.91174e-04 DD step 50794999 load imb.: force 1.7% Step Time Lambda 50795000 1015900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02339e+03 1.20354e+04 1.49980e+01 8.07110e+01 -8.91602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36321e+04 -1.51355e+04 -1.22773e+05 3.08917e+04 -9.18816e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 -1.81769e+02 1.98745e-04 DD step 50799999 load imb.: force 1.2% Step Time Lambda 50800000 1016000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03050e+03 1.19926e+04 6.24591e+00 7.61845e+01 -8.98575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40194e+04 -1.50219e+04 -1.23793e+05 3.06626e+04 -9.31308e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 4.67982e+01 1.93376e-04 DD step 50804999 load imb.: force 3.1% Step Time Lambda 50805000 1016100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94619e+03 1.21508e+04 1.93042e+01 6.01508e+01 -8.90941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42287e+04 -1.52207e+04 -1.23367e+05 3.11954e+04 -9.21717e+04 Temperature Pressure (bar) Constr. rmsd 3.05531e+02 -7.32233e+01 1.98067e-04 DD step 50809999 load imb.: force 1.4% Step Time Lambda 50810000 1016200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02037e+03 1.20586e+04 1.55509e+01 6.09490e+01 -8.92095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44052e+04 -1.50427e+04 -1.23502e+05 3.07106e+04 -9.27913e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 -1.03052e+01 1.94282e-04 DD step 50814999 load imb.: force 1.0% Step Time Lambda 50815000 1016300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06301e+03 1.19161e+04 2.23023e+01 5.36548e+01 -8.93031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39513e+04 -1.49643e+04 -1.23164e+05 3.07515e+04 -9.24122e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -4.26387e+01 1.91392e-04 DD step 50819999 load imb.: force 3.5% Step Time Lambda 50820000 1016400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08541e+03 1.17469e+04 1.48720e+01 6.66486e+01 -8.87213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40190e+04 -1.50883e+04 -1.22915e+05 3.09016e+04 -9.20133e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 8.97711e+00 1.94056e-04 DD step 50824999 load imb.: force 2.0% Step Time Lambda 50825000 1016500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09692e+03 1.20058e+04 1.02665e+01 4.45522e+01 -8.90536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40904e+04 -1.51135e+04 -1.23100e+05 3.11355e+04 -9.19646e+04 Temperature Pressure (bar) Constr. rmsd 3.04944e+02 3.88620e+01 1.95302e-04 DD step 50829999 load imb.: force 3.1% Step Time Lambda 50830000 1016600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10196e+03 1.18484e+04 1.97264e+01 5.60373e+01 -8.90217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43580e+04 -1.51799e+04 -1.23533e+05 3.10879e+04 -9.24455e+04 Temperature Pressure (bar) Constr. rmsd 3.04478e+02 2.38921e+01 2.06942e-04 DD step 50834999 load imb.: force 1.6% Step Time Lambda 50835000 1016700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17268e+03 1.18940e+04 2.23884e+01 6.06643e+01 -8.92106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35640e+04 -1.50614e+04 -1.22686e+05 3.07449e+04 -9.19414e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 -2.76112e+01 1.87900e-04 DD step 50839999 load imb.: force 2.5% Step Time Lambda 50840000 1016800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88971e+03 1.19698e+04 1.77038e+01 5.83792e+01 -8.96328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44531e+04 -1.49088e+04 -1.24059e+05 3.03610e+04 -9.36982e+04 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 -2.72621e+01 1.92505e-04 DD step 50844999 load imb.: force 2.5% Step Time Lambda 50845000 1016900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13947e+03 1.20916e+04 1.37300e+01 8.19338e+01 -8.90037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45051e+04 -1.51670e+04 -1.23349e+05 3.03304e+04 -9.30187e+04 Temperature Pressure (bar) Constr. rmsd 2.97059e+02 2.28724e+01 2.00513e-04 DD step 50849999 load imb.: force 1.7% Step Time Lambda 50850000 1017000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08699e+03 1.18064e+04 2.92746e+01 5.60853e+01 -8.91541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38219e+04 -1.50235e+04 -1.23021e+05 3.05609e+04 -9.24600e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 -3.61871e+01 1.89225e-04 DD step 50854999 load imb.: force 4.3% Step Time Lambda 50855000 1017100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79334e+03 1.19754e+04 1.76647e+01 4.44739e+01 -8.91988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38003e+04 -1.48988e+04 -1.23067e+05 3.02887e+04 -9.27782e+04 Temperature Pressure (bar) Constr. rmsd 2.96651e+02 1.54785e+01 1.96656e-04 DD step 50859999 load imb.: force 1.5% Step Time Lambda 50860000 1017200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17367e+03 1.21634e+04 2.33698e+01 6.56864e+01 -8.95666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42152e+04 -1.50581e+04 -1.23414e+05 3.05739e+04 -9.28399e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 4.64916e+01 2.06152e-04 DD step 50864999 load imb.: force 4.2% Step Time Lambda 50865000 1017300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98204e+03 1.18136e+04 2.12317e+01 6.15031e+01 -8.92111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37461e+04 -1.49105e+04 -1.22989e+05 3.03165e+04 -9.26729e+04 Temperature Pressure (bar) Constr. rmsd 2.96923e+02 -4.82653e+01 1.88807e-04 DD step 50869999 load imb.: force 3.0% Step Time Lambda 50870000 1017400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05068e+03 1.17430e+04 1.56503e+01 5.99569e+01 -8.89682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40655e+04 -1.49535e+04 -1.23118e+05 3.06397e+04 -9.24782e+04 Temperature Pressure (bar) Constr. rmsd 3.00089e+02 1.52128e+02 1.94523e-04 DD step 50874999 load imb.: force 3.2% Step Time Lambda 50875000 1017500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84545e+03 1.20595e+04 2.17437e+01 5.04793e+01 -8.90124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43447e+04 -1.50424e+04 -1.23422e+05 3.06403e+04 -9.27821e+04 Temperature Pressure (bar) Constr. rmsd 3.00094e+02 7.10412e+01 2.00867e-04 DD step 50879999 load imb.: force 3.9% Step Time Lambda 50880000 1017600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01887e+03 1.19103e+04 2.79035e+01 7.43678e+01 -8.96525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37935e+04 -1.49887e+04 -1.23403e+05 3.11871e+04 -9.22161e+04 Temperature Pressure (bar) Constr. rmsd 3.05450e+02 -3.71664e+01 2.03874e-04 DD step 50884999 load imb.: force 3.0% Step Time Lambda 50885000 1017700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04710e+03 1.18009e+04 1.70972e+01 5.36669e+01 -8.91260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41404e+04 -1.49923e+04 -1.23340e+05 3.03228e+04 -9.30172e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 -1.79990e+01 1.88186e-04 DD step 50889999 load imb.: force 2.5% Step Time Lambda 50890000 1017800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05525e+03 1.19000e+04 1.02949e+01 7.43888e+01 -8.93830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45957e+04 -1.51251e+04 -1.24064e+05 3.12398e+04 -9.28241e+04 Temperature Pressure (bar) Constr. rmsd 3.05966e+02 4.67689e+01 1.85973e-04 DD step 50894999 load imb.: force 4.9% Step Time Lambda 50895000 1017900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06078e+03 1.16377e+04 1.61141e+01 5.41062e+01 -8.96245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40329e+04 -1.48262e+04 -1.23715e+05 3.08565e+04 -9.28584e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 -6.61797e+01 2.01490e-04 Writing checkpoint, step 50898360 at Mon Mar 9 08:49:23 2015 DD step 50899999 load imb.: force 4.6% Step Time Lambda 50900000 1018000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11767e+03 1.17766e+04 2.23294e+01 8.29162e+01 -8.93329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41470e+04 -1.49446e+04 -1.23425e+05 3.06612e+04 -9.27638e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 1.26002e+02 1.90738e-04 DD step 50904999 load imb.: force 4.5% Step Time Lambda 50905000 1018100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06713e+03 1.18165e+04 1.31320e+01 5.54428e+01 -9.02451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40555e+04 -1.49206e+04 -1.24269e+05 3.02557e+04 -9.40133e+04 Temperature Pressure (bar) Constr. rmsd 2.96328e+02 -6.93157e+00 1.91858e-04 DD step 50909999 load imb.: force 4.4% Step Time Lambda 50910000 1018200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01228e+03 1.18066e+04 1.11270e+01 9.52403e+01 -8.94113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39366e+04 -1.50751e+04 -1.23498e+05 3.05148e+04 -9.29830e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 -2.00039e+01 1.89142e-04 DD step 50914999 load imb.: force 1.3% Step Time Lambda 50915000 1018300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95407e+03 1.20532e+04 1.64649e+01 4.59345e+01 -8.91215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46620e+04 -1.52030e+04 -1.23917e+05 3.10778e+04 -9.28391e+04 Temperature Pressure (bar) Constr. rmsd 3.04379e+02 1.07784e+02 2.03826e-04 DD step 50919999 load imb.: force 3.0% Step Time Lambda 50920000 1018400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10034e+03 1.20244e+04 2.90775e+01 4.03219e+01 -8.92862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45855e+04 -1.51984e+04 -1.23876e+05 3.05415e+04 -9.33344e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 2.46239e+01 2.04166e-04 DD step 50924999 load imb.: force 2.1% Step Time Lambda 50925000 1018500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10266e+03 1.18829e+04 1.77057e+01 7.38237e+01 -8.97928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41341e+04 -1.51002e+04 -1.23950e+05 3.12280e+04 -9.27220e+04 Temperature Pressure (bar) Constr. rmsd 3.05851e+02 9.10660e+01 1.96577e-04 DD step 50929999 load imb.: force 2.3% Step Time Lambda 50930000 1018600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00395e+03 1.18490e+04 2.08561e+01 7.11385e+01 -8.90675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38010e+04 -1.49629e+04 -1.22886e+05 3.08997e+04 -9.19867e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 -2.88647e+01 1.87393e-04 DD step 50934999 load imb.: force 4.1% Step Time Lambda 50935000 1018700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99484e+03 1.16241e+04 1.59889e+01 6.15273e+01 -8.93323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42151e+04 -1.48682e+04 -1.23719e+05 3.10010e+04 -9.27180e+04 Temperature Pressure (bar) Constr. rmsd 3.03627e+02 4.38553e+00 1.95288e-04 DD step 50939999 load imb.: force 1.2% Step Time Lambda 50940000 1018800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03215e+03 1.19525e+04 8.59185e+00 7.61158e+01 -8.92195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37519e+04 -1.49703e+04 -1.22872e+05 3.06454e+04 -9.22270e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -4.96415e+01 2.00754e-04 DD step 50944999 load imb.: force 4.2% Step Time Lambda 50945000 1018900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79013e+03 1.18814e+04 2.08796e+01 6.59583e+01 -8.86839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38500e+04 -1.49682e+04 -1.22744e+05 3.05667e+04 -9.21772e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 4.86554e+01 1.96936e-04 DD step 50949999 load imb.: force 2.0% Step Time Lambda 50950000 1019000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94032e+03 1.20506e+04 2.08015e+01 6.18926e+01 -8.95329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46858e+04 -1.50568e+04 -1.24202e+05 3.07317e+04 -9.34702e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 1.68877e+02 2.03226e-04 DD step 50954999 load imb.: force 2.9% Step Time Lambda 50955000 1019100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11243e+03 1.19932e+04 1.48849e+01 6.08667e+01 -8.93213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42251e+04 -1.51658e+04 -1.23531e+05 3.05129e+04 -9.30179e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 -5.59702e+01 1.97109e-04 DD step 50959999 load imb.: force 1.1% Step Time Lambda 50960000 1019200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06483e+03 1.18528e+04 1.65768e+01 6.89915e+01 -8.89175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37391e+04 -1.49106e+04 -1.22564e+05 3.10691e+04 -9.14949e+04 Temperature Pressure (bar) Constr. rmsd 3.04294e+02 6.12025e+01 1.93552e-04 DD step 50964999 load imb.: force 2.4% Step Time Lambda 50965000 1019300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03557e+03 1.17121e+04 2.88248e+01 6.01031e+01 -8.89927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33120e+04 -1.49876e+04 -1.22456e+05 3.04515e+04 -9.20043e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 -4.25656e+01 1.88252e-04 DD step 50969999 load imb.: force 2.9% Step Time Lambda 50970000 1019400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23744e+03 1.17124e+04 1.92563e+01 6.47021e+01 -8.97358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37177e+04 -1.49264e+04 -1.23346e+05 3.03960e+04 -9.29501e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 7.62018e+01 1.83903e-04 DD step 50974999 load imb.: force 4.3% Step Time Lambda 50975000 1019500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98447e+03 1.18531e+04 1.74032e+01 7.39757e+01 -8.96211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.51043e+04 -1.24055e+05 3.09675e+04 -9.30871e+04 Temperature Pressure (bar) Constr. rmsd 3.03299e+02 5.58145e+01 1.96686e-04 DD step 50979999 load imb.: force 3.0% Step Time Lambda 50980000 1019600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80875e+03 1.18624e+04 1.08642e+01 6.01907e+01 -8.94826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34910e+04 -1.48139e+04 -1.23045e+05 3.09238e+04 -9.21215e+04 Temperature Pressure (bar) Constr. rmsd 3.02871e+02 6.02796e+01 1.88926e-04 DD step 50984999 load imb.: force 3.6% Step Time Lambda 50985000 1019700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07748e+03 1.19703e+04 2.03828e+01 5.33797e+01 -8.96039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44649e+04 -1.51219e+04 -1.24069e+05 3.10967e+04 -9.29723e+04 Temperature Pressure (bar) Constr. rmsd 3.04565e+02 3.97736e+01 2.03789e-04 DD step 50989999 load imb.: force 1.3% Step Time Lambda 50990000 1019800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07530e+03 1.19741e+04 2.35655e+01 5.27696e+01 -8.93129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37656e+04 -1.48301e+04 -1.22783e+05 3.02358e+04 -9.25470e+04 Temperature Pressure (bar) Constr. rmsd 2.96133e+02 5.61803e+01 1.97400e-04 DD step 50994999 load imb.: force 1.9% Step Time Lambda 50995000 1019900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06668e+03 1.20823e+04 2.10335e+01 5.43540e+01 -8.94550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41301e+04 -1.51745e+04 -1.23535e+05 3.02708e+04 -9.32645e+04 Temperature Pressure (bar) Constr. rmsd 2.96475e+02 -3.74434e+01 1.96187e-04 DD step 50999999 load imb.: force 2.8% Step Time Lambda 51000000 1020000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16158e+03 1.19457e+04 1.51949e+01 7.76333e+01 -8.92882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42861e+04 -1.50697e+04 -1.23444e+05 3.07068e+04 -9.27370e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -5.02142e+01 1.89911e-04 DD step 51004999 load imb.: force 4.1% Step Time Lambda 51005000 1020100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25689e+03 1.19333e+04 8.16759e+00 6.36996e+01 -8.90515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.50555e+04 -1.23379e+05 3.08676e+04 -9.25114e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 4.95209e+01 2.03012e-04 DD step 51009999 load imb.: force 3.3% Step Time Lambda 51010000 1020200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04274e+03 1.19328e+04 4.51412e+01 5.38694e+01 -8.89789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38368e+04 -1.50528e+04 -1.22794e+05 3.08583e+04 -9.19356e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 -7.22925e+01 2.14226e-04 DD step 51014999 load imb.: force 5.2% Step Time Lambda 51015000 1020300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93153e+03 1.18962e+04 2.01890e+01 5.94113e+01 -8.88525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43885e+04 -1.50576e+04 -1.23391e+05 3.07095e+04 -9.26816e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 7.84764e+00 1.90638e-04 DD step 51019999 load imb.: force 2.7% Step Time Lambda 51020000 1020400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12521e+03 1.20313e+04 1.66173e+01 6.00698e+01 -8.87851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41430e+04 -1.50760e+04 -1.22771e+05 3.07023e+04 -9.20686e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 4.45829e+01 1.98259e-04 DD step 51024999 load imb.: force 2.2% Step Time Lambda 51025000 1020500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93979e+03 1.17784e+04 1.88132e+01 4.67214e+01 -8.87419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39983e+04 -1.49866e+04 -1.22943e+05 3.05499e+04 -9.23932e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 -1.50581e+01 2.03480e-04 DD step 51029999 load imb.: force 3.0% Step Time Lambda 51030000 1020600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02761e+03 1.17339e+04 1.35122e+01 7.92545e+01 -8.89039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41452e+04 -1.49875e+04 -1.23182e+05 3.08737e+04 -9.23086e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 1.39066e+02 1.96707e-04 DD step 51034999 load imb.: force 3.5% Step Time Lambda 51035000 1020700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99355e+03 1.19118e+04 1.79168e+01 3.52184e+01 -8.93961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39613e+04 -1.49554e+04 -1.23354e+05 3.05698e+04 -9.27844e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 -2.36770e+01 1.93701e-04 DD step 51039999 load imb.: force 5.8% Step Time Lambda 51040000 1020800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00885e+03 1.20309e+04 1.56182e+01 5.18174e+01 -8.91360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45195e+04 -1.51115e+04 -1.23660e+05 3.05174e+04 -9.31424e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 -3.28542e+01 1.94132e-04 DD step 51044999 load imb.: force 4.3% Step Time Lambda 51045000 1020900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16601e+03 1.18912e+04 1.60830e+01 5.49292e+01 -8.94700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41070e+04 -1.50441e+04 -1.23493e+05 3.05453e+04 -9.29475e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 8.19707e+01 1.93088e-04 DD step 51049999 load imb.: force 4.0% Step Time Lambda 51050000 1021000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03632e+03 1.17709e+04 1.64639e+01 6.18567e+01 -8.99611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36773e+04 -1.49530e+04 -1.23706e+05 3.05021e+04 -9.32038e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -9.00612e+01 1.96218e-04 DD step 51054999 load imb.: force 2.5% Step Time Lambda 51055000 1021100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07986e+03 1.18693e+04 1.19070e+01 6.59875e+01 -8.96646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38409e+04 -1.49256e+04 -1.23404e+05 3.01970e+04 -9.32070e+04 Temperature Pressure (bar) Constr. rmsd 2.95753e+02 -6.83751e+01 1.98555e-04 DD step 51059999 load imb.: force 3.6% Step Time Lambda 51060000 1021200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26909e+03 1.18693e+04 1.67967e+01 7.29360e+01 -8.90803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36207e+04 -1.50962e+04 -1.22569e+05 3.06628e+04 -9.19063e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 1.95390e+00 1.76121e-04 DD step 51064999 load imb.: force 3.3% Step Time Lambda 51065000 1021300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02251e+03 1.20410e+04 1.51109e+01 6.78419e+01 -8.93815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41006e+04 -1.51266e+04 -1.23462e+05 3.06959e+04 -9.27664e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 7.56718e+01 2.13766e-04 DD step 51069999 load imb.: force 2.0% Step Time Lambda 51070000 1021400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98412e+03 1.19057e+04 1.65142e+01 6.04078e+01 -8.90312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42138e+04 -1.50761e+04 -1.23354e+05 3.05743e+04 -9.27801e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 -3.21491e+01 1.93985e-04 DD step 51074999 load imb.: force 2.1% Step Time Lambda 51075000 1021500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93359e+03 1.18180e+04 1.12470e+01 5.73623e+01 -8.91179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43090e+04 -1.50439e+04 -1.23651e+05 3.10370e+04 -9.26136e+04 Temperature Pressure (bar) Constr. rmsd 3.03979e+02 -6.27075e-01 1.92790e-04 DD step 51079999 load imb.: force 2.2% Step Time Lambda 51080000 1021600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02150e+03 1.18602e+04 2.22282e+01 6.89970e+01 -8.89917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39733e+04 -1.50143e+04 -1.23006e+05 3.08991e+04 -9.21073e+04 Temperature Pressure (bar) Constr. rmsd 3.02629e+02 -3.67656e+01 1.93432e-04 DD step 51084999 load imb.: force 5.8% Step Time Lambda 51085000 1021700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11096e+03 1.20070e+04 1.45188e+01 4.93063e+01 -8.82793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42310e+04 -1.50186e+04 -1.22347e+05 3.03653e+04 -9.19820e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 1.14602e+01 2.00150e-04 DD step 51089999 load imb.: force 3.5% Step Time Lambda 51090000 1021800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11851e+03 1.16041e+04 1.79399e+01 5.66463e+01 -8.93436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30747e+04 -1.48815e+04 -1.22503e+05 3.03187e+04 -9.21839e+04 Temperature Pressure (bar) Constr. rmsd 2.96945e+02 4.57480e+01 1.90736e-04 DD step 51094999 load imb.: force 3.0% Step Time Lambda 51095000 1021900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20713e+03 1.21439e+04 8.46040e+00 5.72404e+01 -8.87843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48145e+04 -1.52632e+04 -1.23445e+05 3.05006e+04 -9.29447e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 5.61311e+01 2.02754e-04 Writing checkpoint, step 51097765 at Mon Mar 9 09:04:23 2015 DD step 51099999 load imb.: force 5.8% Step Time Lambda 51100000 1022000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20636e+03 1.20035e+04 2.02178e+01 6.76380e+01 -8.92618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41562e+04 -1.51530e+04 -1.23273e+05 3.06028e+04 -9.26706e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 -9.81490e+01 1.97395e-04 DD step 51104999 load imb.: force 6.2% Step Time Lambda 51105000 1022100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13036e+03 1.18599e+04 2.34533e+01 5.10647e+01 -8.94002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41419e+04 -1.50196e+04 -1.23497e+05 3.03971e+04 -9.31000e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 -1.65005e+00 1.84692e-04 DD step 51109999 load imb.: force 3.5% Step Time Lambda 51110000 1022200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97495e+03 1.20513e+04 2.57887e+01 6.70758e+01 -8.91336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35683e+04 -1.48935e+04 -1.22476e+05 3.07981e+04 -9.16784e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 -7.73859e+01 1.96761e-04 DD step 51114999 load imb.: force 5.7% Step Time Lambda 51115000 1022300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93629e+03 1.20464e+04 1.26389e+01 5.97866e+01 -8.92078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41288e+04 -1.50927e+04 -1.23374e+05 3.01666e+04 -9.32076e+04 Temperature Pressure (bar) Constr. rmsd 2.95454e+02 1.70952e+01 1.89437e-04 DD step 51119999 load imb.: force 2.6% Step Time Lambda 51120000 1022400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03159e+03 1.19425e+04 1.66724e+01 5.00921e+01 -8.93164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44396e+04 -1.52169e+04 -1.23932e+05 3.11976e+04 -9.27344e+04 Temperature Pressure (bar) Constr. rmsd 3.05553e+02 -3.85175e+01 1.97840e-04 DD step 51124999 load imb.: force 3.9% Step Time Lambda 51125000 1022500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05809e+03 1.17342e+04 2.22405e+01 6.80350e+01 -8.93264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38624e+04 -1.50130e+04 -1.23319e+05 3.08925e+04 -9.24267e+04 Temperature Pressure (bar) Constr. rmsd 3.02565e+02 2.68383e+01 1.93370e-04 DD step 51129999 load imb.: force 4.4% Step Time Lambda 51130000 1022600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96436e+03 1.18232e+04 1.70858e+01 5.50309e+01 -8.94698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35640e+04 -1.48700e+04 -1.23044e+05 3.07013e+04 -9.23428e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -2.96856e+01 1.94748e-04 DD step 51134999 load imb.: force 1.3% Step Time Lambda 51135000 1022700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79179e+03 1.19541e+04 1.07486e+01 7.34969e+01 -8.94532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43484e+04 -1.49358e+04 -1.23907e+05 3.10489e+04 -9.28584e+04 Temperature Pressure (bar) Constr. rmsd 3.04096e+02 7.20349e+00 2.07119e-04 DD step 51139999 load imb.: force 2.3% Step Time Lambda 51140000 1022800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80501e+03 1.19322e+04 1.55377e+01 4.94329e+01 -8.90845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44438e+04 -1.50472e+04 -1.23773e+05 3.02603e+04 -9.35131e+04 Temperature Pressure (bar) Constr. rmsd 2.96372e+02 -1.02574e+01 1.99802e-04 DD step 51144999 load imb.: force 2.4% Step Time Lambda 51145000 1022900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00324e+03 1.19945e+04 1.20680e+01 5.60697e+01 -8.91129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40006e+04 -1.51173e+04 -1.23165e+05 3.04528e+04 -9.27121e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 -2.31963e+01 1.93862e-04 DD step 51149999 load imb.: force 2.3% Step Time Lambda 51150000 1023000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03691e+03 1.19696e+04 1.88608e+01 4.31974e+01 -9.00701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34910e+04 -1.50918e+04 -1.23584e+05 3.04232e+04 -9.31611e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 -2.00044e+01 2.05271e-04 DD step 51154999 load imb.: force 2.3% Step Time Lambda 51155000 1023100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08018e+03 1.18752e+04 8.08994e+00 5.08695e+01 -8.93881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.48779e+04 -1.23197e+05 3.08550e+04 -9.23415e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 4.82486e+01 1.99358e-04 DD step 51159999 load imb.: force 2.3% Step Time Lambda 51160000 1023200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03567e+03 1.17925e+04 3.35693e+01 5.08105e+01 -8.94491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36127e+04 -1.49063e+04 -1.23056e+05 3.08677e+04 -9.21880e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 -5.43862e+01 1.89510e-04 DD step 51164999 load imb.: force 4.6% Step Time Lambda 51165000 1023300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26003e+03 1.19251e+04 9.57852e+00 6.25467e+01 -8.90135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.48940e+04 -1.22662e+05 3.04435e+04 -9.22181e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 -3.09746e+01 1.95110e-04 DD step 51169999 load imb.: force 2.9% Step Time Lambda 51170000 1023400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03095e+03 1.19320e+04 1.92501e+01 6.49569e+01 -8.88773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47063e+04 -1.50109e+04 -1.23547e+05 3.08400e+04 -9.27074e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 3.41287e+01 1.98010e-04 DD step 51174999 load imb.: force 3.5% Step Time Lambda 51175000 1023500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04896e+03 1.20147e+04 3.08460e+01 5.74660e+01 -8.95785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36079e+04 -1.50788e+04 -1.23113e+05 3.08975e+04 -9.22156e+04 Temperature Pressure (bar) Constr. rmsd 3.02614e+02 -5.49437e+01 1.88053e-04 DD step 51179999 load imb.: force 1.3% Step Time Lambda 51180000 1023600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02184e+03 1.17135e+04 2.53672e+01 5.89622e+01 -8.90882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37693e+04 -1.50168e+04 -1.23055e+05 3.08881e+04 -9.21666e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 8.36805e+01 1.98297e-04 DD step 51184999 load imb.: force 1.3% Step Time Lambda 51185000 1023700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09248e+03 1.19336e+04 1.92324e+01 7.24576e+01 -8.95487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.49448e+04 -1.23730e+05 3.05287e+04 -9.32014e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 4.96342e+00 2.00556e-04 DD step 51189999 load imb.: force 3.9% Step Time Lambda 51190000 1023800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25032e+03 1.20728e+04 1.99863e+01 5.67274e+01 -8.98762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39497e+04 -1.51386e+04 -1.23565e+05 3.04009e+04 -9.31639e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 -3.82047e+01 2.01362e-04 DD step 51194999 load imb.: force 2.6% Step Time Lambda 51195000 1023900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08256e+03 1.20263e+04 3.23215e+01 5.78407e+01 -8.89957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44220e+04 -1.50322e+04 -1.23251e+05 3.08124e+04 -9.24385e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 3.16182e+00 2.06695e-04 DD step 51199999 load imb.: force 2.8% Step Time Lambda 51200000 1024000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19854e+03 1.18817e+04 2.35008e+01 5.24408e+01 -8.97249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37520e+04 -1.50152e+04 -1.23336e+05 3.07448e+04 -9.25911e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 1.75036e+01 1.90900e-04 DD step 51204999 load imb.: force 2.4% Step Time Lambda 51205000 1024100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18739e+03 1.16627e+04 2.54524e+01 5.52598e+01 -8.95765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33656e+04 -1.49528e+04 -1.22964e+05 3.11760e+04 -9.17881e+04 Temperature Pressure (bar) Constr. rmsd 3.05341e+02 3.42742e+01 2.11679e-04 DD step 51209999 load imb.: force 2.9% Step Time Lambda 51210000 1024200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99270e+03 1.18468e+04 6.60300e+00 4.19599e+01 -8.94622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31470e+04 -1.49882e+04 -1.22709e+05 3.06510e+04 -9.20582e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 -5.82364e+01 1.98936e-04 DD step 51214999 load imb.: force 2.6% Step Time Lambda 51215000 1024300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94362e+03 1.19340e+04 8.85534e+00 4.66306e+01 -8.94656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38058e+04 -1.48657e+04 -1.23204e+05 3.07640e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 -4.60982e+01 1.81060e-04 DD step 51219999 load imb.: force 3.8% Step Time Lambda 51220000 1024400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98841e+03 1.17968e+04 2.52550e+01 6.16638e+01 -8.89238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39520e+04 -1.50440e+04 -1.23048e+05 3.07202e+04 -9.23275e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 9.79096e+00 1.92039e-04 DD step 51224999 load imb.: force 3.7% Step Time Lambda 51225000 1024500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16700e+03 1.19725e+04 1.32317e+01 5.86752e+01 -8.95573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38810e+04 -1.49967e+04 -1.23224e+05 3.07367e+04 -9.24868e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 1.31303e+02 2.07037e-04 DD step 51229999 load imb.: force 3.4% Step Time Lambda 51230000 1024600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05389e+03 1.17636e+04 1.08905e+01 5.93155e+01 -8.93616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33587e+04 -1.49840e+04 -1.22817e+05 3.08619e+04 -9.19547e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 1.20493e+02 2.03394e-04 DD step 51234999 load imb.: force 3.1% Step Time Lambda 51235000 1024700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27685e+03 1.18792e+04 1.67529e+01 7.03272e+01 -8.95927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38941e+04 -1.51179e+04 -1.23361e+05 3.08677e+04 -9.24937e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 1.57118e+01 2.00307e-04 DD step 51239999 load imb.: force 2.3% Step Time Lambda 51240000 1024800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05243e+03 1.20262e+04 2.74849e+01 6.30634e+01 -8.96274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30993e+04 -1.51128e+04 -1.22670e+05 3.07600e+04 -9.19104e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 -4.13798e+01 1.96788e-04 DD step 51244999 load imb.: force 2.7% Step Time Lambda 51245000 1024900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99317e+03 1.18695e+04 1.96067e+01 6.31114e+01 -8.90119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45616e+04 -1.50775e+04 -1.23706e+05 3.05128e+04 -9.31928e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -4.32613e+01 1.96523e-04 DD step 51249999 load imb.: force 2.3% Step Time Lambda 51250000 1025000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19261e+03 1.19971e+04 2.06094e+01 6.08842e+01 -8.93961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42595e+04 -1.50521e+04 -1.23436e+05 3.05424e+04 -9.28941e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -1.52495e+00 1.95198e-04 DD step 51254999 load imb.: force 3.5% Step Time Lambda 51255000 1025100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08890e+03 1.18015e+04 1.19960e+01 6.87645e+01 -8.89181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38531e+04 -1.49273e+04 -1.22727e+05 3.03079e+04 -9.24195e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 -3.10750e+01 2.00852e-04 DD step 51259999 load imb.: force 3.3% Step Time Lambda 51260000 1025200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16748e+03 1.19622e+04 8.76126e+00 8.68611e+01 -8.95601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41227e+04 -1.51052e+04 -1.23563e+05 3.08943e+04 -9.26685e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 5.24738e+01 1.96729e-04 DD step 51264999 load imb.: force 2.4% Step Time Lambda 51265000 1025300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95864e+03 1.19655e+04 1.97043e+01 8.89423e+01 -8.92507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43008e+04 -1.51143e+04 -1.23633e+05 3.06120e+04 -9.30210e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 -7.93734e+00 1.98636e-04 DD step 51269999 load imb.: force 3.1% Step Time Lambda 51270000 1025400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87662e+03 1.18373e+04 9.53557e+00 7.35989e+01 -8.90130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39373e+04 -1.50222e+04 -1.23176e+05 3.08572e+04 -9.23183e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 7.66617e+01 1.92270e-04 DD step 51274999 load imb.: force 4.3% Step Time Lambda 51275000 1025500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99816e+03 1.19043e+04 1.37886e+01 3.84295e+01 -8.90821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34534e+04 -1.49002e+04 -1.22481e+05 3.06384e+04 -9.18426e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 4.29742e+01 1.92998e-04 DD step 51279999 load imb.: force 3.9% Step Time Lambda 51280000 1025600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11585e+03 1.19866e+04 1.69708e+01 7.18700e+01 -8.92900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47070e+04 -1.51790e+04 -1.23985e+05 3.06913e+04 -9.32934e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 -1.80847e+01 1.94955e-04 DD step 51284999 load imb.: force 3.9% Step Time Lambda 51285000 1025700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88371e+03 1.19500e+04 2.68398e+01 4.55181e+01 -8.93991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.51594e+04 -1.23591e+05 3.08053e+04 -9.27857e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 2.43299e+01 1.96392e-04 DD step 51289999 load imb.: force 3.3% Step Time Lambda 51290000 1025800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05938e+03 1.19664e+04 1.29099e+01 6.65208e+01 -8.95218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40883e+04 -1.49462e+04 -1.23451e+05 3.08027e+04 -9.26484e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -3.06016e+01 1.86560e-04 DD step 51294999 load imb.: force 2.2% Step Time Lambda 51295000 1025900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00029e+03 1.18871e+04 1.88878e+01 9.58651e+01 -8.87761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37769e+04 -1.49707e+04 -1.22522e+05 3.01332e+04 -9.23884e+04 Temperature Pressure (bar) Constr. rmsd 2.95128e+02 -1.59769e+01 1.90737e-04 Writing checkpoint, step 51297325 at Mon Mar 9 09:19:23 2015 DD step 51299999 load imb.: force 2.8% Step Time Lambda 51300000 1026000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00363e+03 1.19635e+04 1.33341e+01 6.13851e+01 -8.91668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40204e+04 -1.50019e+04 -1.23147e+05 3.07420e+04 -9.24053e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 -3.84695e+01 1.97176e-04 DD step 51304999 load imb.: force 3.4% Step Time Lambda 51305000 1026100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89937e+03 1.18073e+04 2.64197e+01 5.23032e+01 -8.88296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34896e+04 -1.48028e+04 -1.22337e+05 3.09437e+04 -9.13929e+04 Temperature Pressure (bar) Constr. rmsd 3.03066e+02 -5.44844e+01 2.04231e-04 DD step 51309999 load imb.: force 2.5% Step Time Lambda 51310000 1026200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01330e+03 1.18628e+04 9.99010e+00 6.17880e+01 -8.95295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42993e+04 -1.50225e+04 -1.23903e+05 3.10739e+04 -9.28295e+04 Temperature Pressure (bar) Constr. rmsd 3.04341e+02 -4.22294e+01 1.83755e-04 DD step 51314999 load imb.: force 2.0% Step Time Lambda 51315000 1026300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08443e+03 1.18630e+04 1.93517e+01 6.03558e+01 -8.84419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39513e+04 -1.49285e+04 -1.22295e+05 3.08285e+04 -9.14661e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 2.10616e+02 1.90811e-04 DD step 51319999 load imb.: force 2.7% Step Time Lambda 51320000 1026400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94932e+03 1.19123e+04 2.30745e+01 5.25551e+01 -8.96696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33634e+04 -1.50282e+04 -1.23124e+05 3.05542e+04 -9.25698e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 -2.21189e+01 2.00792e-04 DD step 51324999 load imb.: force 2.2% Step Time Lambda 51325000 1026500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00084e+03 1.17703e+04 1.55878e+01 7.12280e+01 -8.96166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39390e+04 -1.49086e+04 -1.23606e+05 3.05870e+04 -9.30194e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -4.23504e+01 2.04520e-04 DD step 51329999 load imb.: force 2.4% Step Time Lambda 51330000 1026600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10343e+03 1.19111e+04 1.65802e+01 4.66284e+01 -8.95035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45514e+04 -1.51384e+04 -1.24116e+05 3.04377e+04 -9.36779e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 -8.14147e+01 1.96534e-04 DD step 51334999 load imb.: force 2.6% Step Time Lambda 51335000 1026700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02033e+03 1.18369e+04 1.64645e+01 5.41474e+01 -8.90296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41349e+04 -1.50031e+04 -1.23240e+05 3.06806e+04 -9.25591e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 1.32915e+01 1.94400e-04 DD step 51339999 load imb.: force 2.4% Step Time Lambda 51340000 1026800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99569e+03 1.21299e+04 3.66122e+01 5.88150e+01 -8.99392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43031e+04 -1.51075e+04 -1.24129e+05 3.08312e+04 -9.32976e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 -5.34088e+01 1.89730e-04 DD step 51344999 load imb.: force 3.0% Step Time Lambda 51345000 1026900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16638e+03 1.20318e+04 1.97480e+01 4.43535e+01 -8.94292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41022e+04 -1.51620e+04 -1.23431e+05 3.03310e+04 -9.31001e+04 Temperature Pressure (bar) Constr. rmsd 2.97065e+02 -8.51980e+01 1.93141e-04 DD step 51349999 load imb.: force 3.1% Step Time Lambda 51350000 1027000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10257e+03 1.19950e+04 1.89146e+01 4.74907e+01 -8.91839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36796e+04 -1.49940e+04 -1.22694e+05 3.12164e+04 -9.14771e+04 Temperature Pressure (bar) Constr. rmsd 3.05736e+02 1.23393e+01 1.94762e-04 DD step 51354999 load imb.: force 3.9% Step Time Lambda 51355000 1027100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96903e+03 1.17756e+04 2.63875e+01 6.14524e+01 -8.87433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35416e+04 -1.48866e+04 -1.22339e+05 3.02357e+04 -9.21034e+04 Temperature Pressure (bar) Constr. rmsd 2.96131e+02 -8.25784e+01 2.01385e-04 DD step 51359999 load imb.: force 1.8% Step Time Lambda 51360000 1027200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05977e+03 1.18015e+04 1.04460e+01 5.12679e+01 -8.92604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38617e+04 -1.49876e+04 -1.23187e+05 3.06203e+04 -9.25664e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 2.62008e+01 2.05358e-04 DD step 51364999 load imb.: force 4.9% Step Time Lambda 51365000 1027300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10438e+03 1.18900e+04 2.80844e+01 7.39373e+01 -8.93498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39993e+04 -1.50080e+04 -1.23261e+05 3.06124e+04 -9.26483e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 3.14914e+01 1.94270e-04 DD step 51369999 load imb.: force 2.7% Step Time Lambda 51370000 1027400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07663e+03 1.19622e+04 1.11456e+01 5.17944e+01 -8.90600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41878e+04 -1.49464e+04 -1.23092e+05 3.06815e+04 -9.24108e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 1.22413e+02 1.96115e-04 DD step 51374999 load imb.: force 2.5% Step Time Lambda 51375000 1027500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99740e+03 1.19839e+04 2.46934e+01 6.38201e+01 -8.94329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38222e+04 -1.49141e+04 -1.23099e+05 3.04123e+04 -9.26871e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 -3.94185e+01 1.88676e-04 DD step 51379999 load imb.: force 1.7% Step Time Lambda 51380000 1027600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01141e+03 1.17366e+04 9.70596e+00 7.45045e+01 -8.92306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34994e+04 -1.47916e+04 -1.22689e+05 3.09362e+04 -9.17532e+04 Temperature Pressure (bar) Constr. rmsd 3.02992e+02 -1.52010e+01 1.85254e-04 DD step 51384999 load imb.: force 2.0% Step Time Lambda 51385000 1027700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15562e+03 1.20473e+04 8.55646e+00 6.27101e+01 -8.92251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43592e+04 -1.50715e+04 -1.23382e+05 3.08664e+04 -9.25152e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -3.90363e+01 1.88670e-04 DD step 51389999 load imb.: force 2.1% Step Time Lambda 51390000 1027800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88531e+03 1.19761e+04 2.21108e+01 6.27760e+01 -8.89957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41744e+04 -1.50221e+04 -1.23246e+05 3.05181e+04 -9.27279e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 -1.13956e+02 2.01897e-04 DD step 51394999 load imb.: force 2.9% Step Time Lambda 51395000 1027900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03555e+03 1.18020e+04 1.10091e+01 7.76488e+01 -8.90450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36941e+04 -1.48806e+04 -1.22693e+05 3.02720e+04 -9.24215e+04 Temperature Pressure (bar) Constr. rmsd 2.96487e+02 7.07714e+01 1.93196e-04 DD step 51399999 load imb.: force 4.1% Step Time Lambda 51400000 1028000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92820e+03 1.18202e+04 1.50437e+01 8.41807e+01 -8.90577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42237e+04 -1.48736e+04 -1.23307e+05 3.04202e+04 -9.28872e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 2.43145e+01 2.01509e-04 DD step 51404999 load imb.: force 2.5% Step Time Lambda 51405000 1028100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06886e+03 1.18160e+04 1.52706e+01 7.08277e+01 -8.98674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39161e+04 -1.48886e+04 -1.23701e+05 3.03394e+04 -9.33618e+04 Temperature Pressure (bar) Constr. rmsd 2.97147e+02 -8.13550e+00 1.97373e-04 DD step 51409999 load imb.: force 2.3% Step Time Lambda 51410000 1028200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14017e+03 1.19747e+04 1.17881e+01 5.39045e+01 -8.93316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.51709e+04 -1.23660e+05 3.05030e+04 -9.31574e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 5.64415e+00 1.96474e-04 DD step 51414999 load imb.: force 2.7% Step Time Lambda 51415000 1028300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90290e+03 1.19984e+04 2.34204e+01 4.34714e+01 -8.98379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39103e+04 -1.49977e+04 -1.23778e+05 3.01517e+04 -9.36260e+04 Temperature Pressure (bar) Constr. rmsd 2.95309e+02 -4.56265e+01 1.94365e-04 DD step 51419999 load imb.: force 2.5% Step Time Lambda 51420000 1028400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97550e+03 1.19490e+04 1.80097e+01 5.32462e+01 -8.88877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41098e+04 -1.50477e+04 -1.23050e+05 3.08691e+04 -9.21804e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 5.01692e+01 2.00130e-04 DD step 51424999 load imb.: force 3.5% Step Time Lambda 51425000 1028500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96886e+03 1.17284e+04 2.13059e+01 6.41213e+01 -8.92152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41317e+04 -1.49236e+04 -1.23488e+05 3.12979e+04 -9.21900e+04 Temperature Pressure (bar) Constr. rmsd 3.06535e+02 2.81412e+01 1.97498e-04 DD step 51429999 load imb.: force 3.3% Step Time Lambda 51430000 1028600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00135e+03 1.20144e+04 1.87897e+01 5.63303e+01 -8.92274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40768e+04 -1.49287e+04 -1.23142e+05 3.07701e+04 -9.23718e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 -5.63176e+01 1.85677e-04 DD step 51434999 load imb.: force 0.9% Step Time Lambda 51435000 1028700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11055e+03 1.19318e+04 1.19711e+01 4.08958e+01 -8.96670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36924e+04 -1.50274e+04 -1.23292e+05 3.06939e+04 -9.25977e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 -5.51593e+01 1.93773e-04 DD step 51439999 load imb.: force 1.6% Step Time Lambda 51440000 1028800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01773e+03 1.19256e+04 2.03405e+01 5.19629e+01 -8.90241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43165e+04 -1.51184e+04 -1.23443e+05 3.06494e+04 -9.27940e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 6.62462e+01 1.97705e-04 DD step 51444999 load imb.: force 2.6% Step Time Lambda 51445000 1028900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21875e+03 1.19765e+04 1.72557e+01 5.93224e+01 -8.92801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37088e+04 -1.51297e+04 -1.22847e+05 3.05212e+04 -9.23256e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 -3.17693e+01 1.99512e-04 DD step 51449999 load imb.: force 4.1% Step Time Lambda 51450000 1029000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12479e+03 1.20231e+04 2.42003e+01 7.59329e+01 -8.94621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42419e+04 -1.51195e+04 -1.23576e+05 3.03754e+04 -9.32001e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 -3.01466e+01 1.79313e-04 DD step 51454999 load imb.: force 2.5% Step Time Lambda 51455000 1029100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17139e+03 1.17716e+04 1.71625e+01 7.65789e+01 -8.88691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39103e+04 -1.51220e+04 -1.22865e+05 3.08407e+04 -9.20239e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 -3.62715e+01 1.96651e-04 DD step 51459999 load imb.: force 2.3% Step Time Lambda 51460000 1029200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10007e+03 1.19689e+04 1.58339e+01 9.30399e+01 -8.96859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40377e+04 -1.50790e+04 -1.23625e+05 3.07761e+04 -9.28488e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 6.81064e+01 1.99080e-04 DD step 51464999 load imb.: force 3.8% Step Time Lambda 51465000 1029300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13736e+03 1.18249e+04 1.36919e+01 6.88910e+01 -8.93931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34418e+04 -1.51350e+04 -1.22925e+05 3.03734e+04 -9.25516e+04 Temperature Pressure (bar) Constr. rmsd 2.97481e+02 -3.13374e+01 1.86078e-04 DD step 51469999 load imb.: force 1.9% Step Time Lambda 51470000 1029400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05459e+03 1.18857e+04 2.38838e+01 7.12777e+01 -8.94578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38517e+04 -1.50023e+04 -1.23276e+05 3.06269e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 -2.80202e+01 1.94504e-04 DD step 51474999 load imb.: force 3.0% Step Time Lambda 51475000 1029500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82488e+03 1.18833e+04 1.66694e+01 5.78873e+01 -8.87046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34861e+04 -1.48841e+04 -1.22292e+05 3.05862e+04 -9.17059e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 7.70728e+00 1.91616e-04 DD step 51479999 load imb.: force 2.5% Step Time Lambda 51480000 1029600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96503e+03 1.21051e+04 1.10825e+01 7.70331e+01 -8.91371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40212e+04 -1.50819e+04 -1.23082e+05 3.09277e+04 -9.21543e+04 Temperature Pressure (bar) Constr. rmsd 3.02909e+02 2.44828e+01 2.12317e-04 DD step 51484999 load imb.: force 4.0% Step Time Lambda 51485000 1029700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07861e+03 1.17526e+04 1.28342e+01 6.46494e+01 -8.94664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34233e+04 -1.48861e+04 -1.22867e+05 3.11810e+04 -9.16862e+04 Temperature Pressure (bar) Constr. rmsd 3.05390e+02 5.24346e+01 1.97847e-04 DD step 51489999 load imb.: force 1.6% Step Time Lambda 51490000 1029800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04699e+03 1.19595e+04 2.14132e+01 6.66467e+01 -8.94597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43350e+04 -1.50426e+04 -1.23743e+05 3.00848e+04 -9.36579e+04 Temperature Pressure (bar) Constr. rmsd 2.94654e+02 -4.75392e+01 1.95546e-04 DD step 51494999 load imb.: force 3.9% Step Time Lambda 51495000 1029900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08463e+03 1.18981e+04 1.94864e+01 4.66136e+01 -8.92738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38014e+04 -1.50637e+04 -1.23090e+05 3.05641e+04 -9.25260e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 -8.91203e+01 2.08191e-04 Writing checkpoint, step 51496685 at Mon Mar 9 09:34:23 2015 DD step 51499999 load imb.: force 2.9% Step Time Lambda 51500000 1030000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93383e+03 1.19416e+04 1.64556e+01 6.70032e+01 -8.90923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39673e+04 -1.51038e+04 -1.23204e+05 3.11608e+04 -9.20437e+04 Temperature Pressure (bar) Constr. rmsd 3.05192e+02 -5.73416e+01 2.04508e-04 DD step 51504999 load imb.: force 3.0% Step Time Lambda 51505000 1030100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92631e+03 1.18397e+04 1.30730e+01 6.52645e+01 -8.91438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40198e+04 -1.49643e+04 -1.23284e+05 3.05036e+04 -9.27800e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 -5.29007e+01 1.96329e-04 DD step 51509999 load imb.: force 2.4% Step Time Lambda 51510000 1030200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83250e+03 1.20776e+04 1.37299e+01 6.18062e+01 -8.93940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42844e+04 -1.49959e+04 -1.23689e+05 3.07109e+04 -9.29778e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 -4.29098e+01 1.92584e-04 DD step 51514999 load imb.: force 4.4% Step Time Lambda 51515000 1030300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23353e+03 1.18619e+04 2.06059e+01 5.15657e+01 -8.95241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47577e+04 -1.52023e+04 -1.24316e+05 3.08568e+04 -9.34597e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -4.88008e+01 1.94993e-04 DD step 51519999 load imb.: force 2.9% Step Time Lambda 51520000 1030400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14005e+03 1.19271e+04 1.62656e+01 6.31336e+01 -8.92914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36372e+04 -1.49821e+04 -1.22764e+05 3.04205e+04 -9.23437e+04 Temperature Pressure (bar) Constr. rmsd 2.97942e+02 -2.10136e+01 2.00392e-04 DD step 51524999 load imb.: force 2.4% Step Time Lambda 51525000 1030500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83947e+03 1.17363e+04 1.35303e+01 6.64543e+01 -8.87200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38545e+04 -1.47685e+04 -1.22687e+05 3.10310e+04 -9.16562e+04 Temperature Pressure (bar) Constr. rmsd 3.03921e+02 1.05952e+02 2.02720e-04 DD step 51529999 load imb.: force 2.9% Step Time Lambda 51530000 1030600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06526e+03 1.18932e+04 1.59989e+01 4.40582e+01 -9.00821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42890e+04 -1.49181e+04 -1.24271e+05 3.09907e+04 -9.32800e+04 Temperature Pressure (bar) Constr. rmsd 3.03526e+02 4.46357e+00 2.10274e-04 DD step 51534999 load imb.: force 1.9% Step Time Lambda 51535000 1030700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15885e+03 1.20326e+04 1.39359e+01 5.32960e+01 -8.91605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41772e+04 -1.50412e+04 -1.23120e+05 3.02909e+04 -9.28293e+04 Temperature Pressure (bar) Constr. rmsd 2.96673e+02 5.47780e+01 1.92297e-04 DD step 51539999 load imb.: force 4.0% Step Time Lambda 51540000 1030800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08945e+03 1.19439e+04 7.23446e+00 5.12986e+01 -8.86996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43674e+04 -1.50914e+04 -1.23067e+05 3.04189e+04 -9.26477e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 6.61755e+01 1.92702e-04 DD step 51544999 load imb.: force 3.5% Step Time Lambda 51545000 1030900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95414e+03 1.19251e+04 1.19086e+01 6.81357e+01 -8.88008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37041e+04 -1.51036e+04 -1.22649e+05 3.11207e+04 -9.15285e+04 Temperature Pressure (bar) Constr. rmsd 3.04800e+02 1.00738e+00 1.95157e-04 DD step 51549999 load imb.: force 3.0% Step Time Lambda 51550000 1031000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05071e+03 1.19184e+04 7.00634e+00 5.13122e+01 -8.98579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35317e+04 -1.49979e+04 -1.23360e+05 3.08778e+04 -9.24822e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 1.55620e+01 1.90086e-04 DD step 51554999 load imb.: force 3.2% Step Time Lambda 51555000 1031100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03300e+03 1.18001e+04 1.95915e+01 6.82592e+01 -8.94225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42137e+04 -1.50161e+04 -1.23731e+05 3.08380e+04 -9.28933e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 -9.66971e+01 1.95191e-04 DD step 51559999 load imb.: force 2.2% Step Time Lambda 51560000 1031200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08569e+03 1.18504e+04 2.29992e+01 5.40414e+01 -8.93983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36732e+04 -1.48653e+04 -1.22924e+05 3.09344e+04 -9.19892e+04 Temperature Pressure (bar) Constr. rmsd 3.02975e+02 4.05651e+00 2.00574e-04 DD step 51564999 load imb.: force 3.2% Step Time Lambda 51565000 1031300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03747e+03 1.18583e+04 1.45824e+01 5.94644e+01 -8.92111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42525e+04 -1.49298e+04 -1.23424e+05 3.08332e+04 -9.25903e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 1.56738e+02 2.05180e-04 DD step 51569999 load imb.: force 4.2% Step Time Lambda 51570000 1031400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11103e+03 1.19900e+04 2.47819e+01 6.96509e+01 -8.88801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38281e+04 -1.51580e+04 -1.22671e+05 3.04221e+04 -9.22486e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 5.67461e+01 2.09065e-04 DD step 51574999 load imb.: force 2.3% Step Time Lambda 51575000 1031500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27942e+03 1.21294e+04 1.52698e+01 5.81321e+01 -8.94449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39507e+04 -1.52305e+04 -1.23144e+05 3.05833e+04 -9.25606e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 -1.59457e+01 1.90812e-04 DD step 51579999 load imb.: force 2.9% Step Time Lambda 51580000 1031600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22540e+03 1.19377e+04 1.15636e+01 5.72083e+01 -8.85957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43121e+04 -1.50994e+04 -1.22775e+05 3.09988e+04 -9.17765e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 3.85666e+01 2.08126e-04 DD step 51584999 load imb.: force 2.5% Step Time Lambda 51585000 1031700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99121e+03 1.18407e+04 2.33044e+01 6.95804e+01 -8.93562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38813e+04 -1.49197e+04 -1.23232e+05 3.06661e+04 -9.25663e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 1.10017e+01 1.89654e-04 DD step 51589999 load imb.: force 2.7% Step Time Lambda 51590000 1031800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19038e+03 1.20381e+04 1.64129e+01 6.60647e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41955e+04 -1.51009e+04 -1.23100e+05 3.12300e+04 -9.18704e+04 Temperature Pressure (bar) Constr. rmsd 3.05870e+02 1.68775e+01 2.02201e-04 DD step 51594999 load imb.: force 2.0% Step Time Lambda 51595000 1031900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87773e+03 1.19439e+04 1.80071e+01 8.79911e+01 -8.87154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39751e+04 -1.50652e+04 -1.22828e+05 3.09826e+04 -9.18454e+04 Temperature Pressure (bar) Constr. rmsd 3.03447e+02 -4.32916e+01 1.93328e-04 DD step 51599999 load imb.: force 1.5% Step Time Lambda 51600000 1032000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13151e+03 1.18973e+04 3.32395e+01 6.32229e+01 -8.90519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42874e+04 -1.51178e+04 -1.23332e+05 3.03459e+04 -9.29860e+04 Temperature Pressure (bar) Constr. rmsd 2.97211e+02 1.04001e+01 1.92261e-04 DD step 51604999 load imb.: force 1.7% Step Time Lambda 51605000 1032100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09525e+03 1.20414e+04 1.15049e+01 5.28216e+01 -8.94093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39930e+04 -1.50469e+04 -1.23248e+05 3.03038e+04 -9.29444e+04 Temperature Pressure (bar) Constr. rmsd 2.96798e+02 -7.39456e+01 1.89663e-04 DD step 51609999 load imb.: force 3.0% Step Time Lambda 51610000 1032200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92211e+03 1.19498e+04 1.24215e+01 7.38718e+01 -8.95119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40478e+04 -1.49420e+04 -1.23544e+05 3.08703e+04 -9.26732e+04 Temperature Pressure (bar) Constr. rmsd 3.02347e+02 -6.34162e+01 2.01108e-04 DD step 51614999 load imb.: force 1.7% Step Time Lambda 51615000 1032300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95986e+03 1.17717e+04 1.92954e+01 4.44329e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35208e+04 -1.50137e+04 -1.22940e+05 3.08969e+04 -9.20433e+04 Temperature Pressure (bar) Constr. rmsd 3.02607e+02 -7.40337e+01 2.08266e-04 DD step 51619999 load imb.: force 1.1% Step Time Lambda 51620000 1032400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13755e+03 1.15375e+04 2.32535e+01 6.18724e+01 -8.89968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33991e+04 -1.48908e+04 -1.22527e+05 3.06495e+04 -9.18771e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 7.23508e+00 1.86660e-04 DD step 51624999 load imb.: force 2.9% Step Time Lambda 51625000 1032500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04732e+03 1.18652e+04 2.26897e+01 6.77421e+01 -8.95969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36650e+04 -1.50739e+04 -1.23333e+05 3.10080e+04 -9.23248e+04 Temperature Pressure (bar) Constr. rmsd 3.03696e+02 -1.22472e+02 2.09838e-04 DD step 51629999 load imb.: force 2.4% Step Time Lambda 51630000 1032600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98630e+03 1.16327e+04 1.57059e+01 5.84088e+01 -8.94093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33930e+04 -1.49060e+04 -1.23015e+05 3.07019e+04 -9.23132e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 7.79014e+00 2.01189e-04 DD step 51634999 load imb.: force 2.7% Step Time Lambda 51635000 1032700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03095e+03 1.18838e+04 2.05633e+01 4.48546e+01 -8.88775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45398e+04 -1.49999e+04 -1.23437e+05 3.09281e+04 -9.25088e+04 Temperature Pressure (bar) Constr. rmsd 3.02914e+02 -2.53660e+00 1.95177e-04 DD step 51639999 load imb.: force 1.8% Step Time Lambda 51640000 1032800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10174e+03 1.19379e+04 1.86965e+01 5.93574e+01 -8.94680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34572e+04 -1.49447e+04 -1.22752e+05 3.06054e+04 -9.21468e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 -6.43745e+01 1.94535e-04 DD step 51644999 load imb.: force 3.6% Step Time Lambda 51645000 1032900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08399e+03 1.20153e+04 1.77090e+01 5.87501e+01 -8.91154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46015e+04 -1.51543e+04 -1.23695e+05 3.08257e+04 -9.28697e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 2.82936e+00 2.01007e-04 DD step 51649999 load imb.: force 1.9% Step Time Lambda 51650000 1033000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09530e+03 1.19799e+04 8.08485e+00 4.65086e+01 -8.95215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40582e+04 -1.51080e+04 -1.23558e+05 3.07889e+04 -9.27691e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 8.68720e+01 2.02390e-04 DD step 51654999 load imb.: force 2.3% Step Time Lambda 51655000 1033100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11297e+03 1.16383e+04 1.00497e+01 7.14430e+01 -8.98140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35823e+04 -1.49732e+04 -1.23537e+05 3.03688e+04 -9.31680e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 2.85666e+01 2.00185e-04 DD step 51659999 load imb.: force 2.1% Step Time Lambda 51660000 1033200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23558e+03 1.19742e+04 2.67979e+01 5.36277e+01 -8.92711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46395e+04 -1.51937e+04 -1.23814e+05 3.08386e+04 -9.29754e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 3.38016e+01 2.04750e-04 DD step 51664999 load imb.: force 3.1% Step Time Lambda 51665000 1033300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08040e+03 1.18826e+04 2.91513e+01 4.46432e+01 -8.94430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43159e+04 -1.51042e+04 -1.23826e+05 3.08010e+04 -9.30253e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 4.78646e+01 2.02222e-04 DD step 51669999 load imb.: force 2.6% Step Time Lambda 51670000 1033400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08247e+03 1.19693e+04 8.93486e+00 4.22645e+01 -8.92583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37608e+04 -1.49481e+04 -1.22864e+05 3.06063e+04 -9.22579e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 9.66862e+01 1.94018e-04 DD step 51674999 load imb.: force 4.9% Step Time Lambda 51675000 1033500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00452e+03 1.21080e+04 1.66553e+01 7.20722e+01 -8.88964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45068e+04 -1.52129e+04 -1.23415e+05 3.07706e+04 -9.26442e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 1.36097e+01 1.93090e-04 DD step 51679999 load imb.: force 1.3% Step Time Lambda 51680000 1033600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93717e+03 1.16323e+04 1.59663e+01 6.47601e+01 -8.97104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28490e+04 -1.48710e+04 -1.22780e+05 3.08978e+04 -9.18824e+04 Temperature Pressure (bar) Constr. rmsd 3.02617e+02 -5.18878e+01 1.98535e-04 DD step 51684999 load imb.: force 2.9% Step Time Lambda 51685000 1033700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07241e+03 1.18960e+04 1.44696e+01 6.95422e+01 -8.93547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.49992e+04 -1.23393e+05 3.03883e+04 -9.30049e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 7.46617e+01 1.82793e-04 DD step 51689999 load imb.: force 2.8% Step Time Lambda 51690000 1033800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02649e+03 1.20928e+04 1.34405e+01 4.82745e+01 -8.95853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45876e+04 -1.51390e+04 -1.24131e+05 3.05242e+04 -9.36068e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 8.75955e+01 1.97436e-04 DD step 51694999 load imb.: force 4.8% Step Time Lambda 51695000 1033900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01058e+03 1.17890e+04 1.40470e+01 5.45556e+01 -8.91476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38329e+04 -1.50571e+04 -1.23169e+05 3.05859e+04 -9.25835e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 1.15265e+01 1.91043e-04 Writing checkpoint, step 51696045 at Mon Mar 9 09:49:23 2015 DD step 51699999 load imb.: force 2.5% Step Time Lambda 51700000 1034000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00622e+03 1.19058e+04 1.85969e+01 5.83030e+01 -8.86295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42052e+04 -1.50109e+04 -1.22857e+05 3.11094e+04 -9.17474e+04 Temperature Pressure (bar) Constr. rmsd 3.04689e+02 -3.53347e+01 2.04511e-04 DD step 51704999 load imb.: force 2.8% Step Time Lambda 51705000 1034100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04563e+03 1.17633e+04 2.88795e+01 7.92149e+01 -8.96078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36980e+04 -1.49592e+04 -1.23348e+05 3.05432e+04 -9.28048e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 2.40916e+01 1.86181e-04 DD step 51709999 load imb.: force 2.4% Step Time Lambda 51710000 1034200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00965e+03 1.19916e+04 2.05170e+01 4.11727e+01 -8.88773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37346e+04 -1.49625e+04 -1.22512e+05 3.06431e+04 -9.18685e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 1.22844e+01 1.96813e-04 DD step 51714999 load imb.: force 3.8% Step Time Lambda 51715000 1034300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02172e+03 1.20705e+04 1.61874e+01 5.19923e+01 -8.91229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42598e+04 -1.50719e+04 -1.23294e+05 3.05891e+04 -9.27051e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -7.72998e+01 1.86945e-04 DD step 51719999 load imb.: force 3.1% Step Time Lambda 51720000 1034400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79359e+03 1.20314e+04 1.64303e+01 6.97071e+01 -8.97693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37205e+04 -1.47331e+04 -1.23312e+05 3.02605e+04 -9.30513e+04 Temperature Pressure (bar) Constr. rmsd 2.96374e+02 -6.01499e+01 1.94881e-04 DD step 51724999 load imb.: force 3.3% Step Time Lambda 51725000 1034500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09795e+03 1.19256e+04 1.80360e+01 8.05059e+01 -8.89228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37341e+04 -1.50596e+04 -1.22594e+05 3.07847e+04 -9.18097e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 3.50197e+01 2.10514e-04 DD step 51729999 load imb.: force 1.9% Step Time Lambda 51730000 1034600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27873e+03 1.19950e+04 9.19102e+00 6.94717e+01 -8.96978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38093e+04 -1.51283e+04 -1.23283e+05 3.05467e+04 -9.27362e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 2.16913e+01 1.92396e-04 DD step 51734999 load imb.: force 2.6% Step Time Lambda 51735000 1034700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03660e+03 1.18526e+04 1.17029e+01 6.06406e+01 -8.91444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38405e+04 -1.50236e+04 -1.23047e+05 3.06896e+04 -9.23574e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 -3.93798e+01 1.88640e-04 DD step 51739999 load imb.: force 2.3% Step Time Lambda 51740000 1034800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98470e+03 1.18356e+04 1.42432e+01 6.19702e+01 -8.84999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38168e+04 -1.50651e+04 -1.22485e+05 3.05857e+04 -9.18996e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 1.90450e+01 1.92800e-04 DD step 51744999 load imb.: force 2.8% Step Time Lambda 51745000 1034900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02439e+03 1.19195e+04 2.07678e+01 4.40600e+01 -8.96084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41992e+04 -1.50847e+04 -1.23884e+05 3.05756e+04 -9.33081e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 -9.36374e+01 1.97786e-04 DD step 51749999 load imb.: force 2.6% Step Time Lambda 51750000 1035000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16080e+03 1.18167e+04 1.12868e+01 4.00172e+01 -8.93825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37937e+04 -1.49751e+04 -1.23122e+05 3.08601e+04 -9.22624e+04 Temperature Pressure (bar) Constr. rmsd 3.02247e+02 -3.09504e+01 2.09303e-04 DD step 51754999 load imb.: force 2.5% Step Time Lambda 51755000 1035100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07452e+03 1.19311e+04 1.48899e+01 4.93354e+01 -8.90115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37501e+04 -1.48730e+04 -1.22565e+05 3.02837e+04 -9.22809e+04 Temperature Pressure (bar) Constr. rmsd 2.96602e+02 4.46035e+01 2.02142e-04 DD step 51759999 load imb.: force 5.9% Step Time Lambda 51760000 1035200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11728e+03 1.19429e+04 1.85426e+01 7.15138e+01 -8.96360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40848e+04 -1.50230e+04 -1.23593e+05 3.06782e+04 -9.29153e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 -9.79228e+00 1.97281e-04 DD step 51764999 load imb.: force 2.7% Step Time Lambda 51765000 1035300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81286e+03 1.20690e+04 1.25668e+01 4.68866e+01 -8.98047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39778e+04 -1.49522e+04 -1.23793e+05 3.07274e+04 -9.30660e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 -9.66411e+01 2.01688e-04 DD step 51769999 load imb.: force 2.2% Step Time Lambda 51770000 1035400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16472e+03 1.18742e+04 1.49921e+01 7.47270e+01 -8.87874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44140e+04 -1.51201e+04 -1.23193e+05 3.09210e+04 -9.22718e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 5.79684e+01 1.95832e-04 DD step 51774999 load imb.: force 2.0% Step Time Lambda 51775000 1035500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05167e+03 1.17974e+04 2.34370e+01 6.31760e+01 -8.92992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40833e+04 -1.51217e+04 -1.23568e+05 3.10379e+04 -9.25306e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 3.13161e+01 1.95446e-04 DD step 51779999 load imb.: force 3.1% Step Time Lambda 51780000 1035600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08925e+03 1.20052e+04 1.73047e+01 6.24495e+01 -8.91154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40860e+04 -1.51395e+04 -1.23167e+05 3.04818e+04 -9.26849e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 6.73628e+01 2.07097e-04 DD step 51784999 load imb.: force 2.9% Step Time Lambda 51785000 1035700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01000e+03 1.20582e+04 2.79571e+01 4.70319e+01 -8.93832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41133e+04 -1.50077e+04 -1.23361e+05 3.09997e+04 -9.23613e+04 Temperature Pressure (bar) Constr. rmsd 3.03615e+02 -1.51952e+01 2.04417e-04 DD step 51789999 load imb.: force 3.2% Step Time Lambda 51790000 1035800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13844e+03 1.17385e+04 2.03976e+01 4.83629e+01 -8.98259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35978e+04 -1.50490e+04 -1.23527e+05 3.07918e+04 -9.27352e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 -9.68632e+00 1.93877e-04 DD step 51794999 load imb.: force 3.0% Step Time Lambda 51795000 1035900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14260e+03 1.18421e+04 1.59077e+01 7.10838e+01 -8.97202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32963e+04 -1.49188e+04 -1.22864e+05 3.07610e+04 -9.21026e+04 Temperature Pressure (bar) Constr. rmsd 3.01277e+02 7.44893e+01 1.93409e-04 DD step 51799999 load imb.: force 2.3% Step Time Lambda 51800000 1036000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23207e+03 1.18816e+04 1.84719e+01 7.79807e+01 -8.97745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36260e+04 -1.51462e+04 -1.23337e+05 3.04972e+04 -9.28394e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 -1.00733e+02 1.91058e-04 DD step 51804999 load imb.: force 4.1% Step Time Lambda 51805000 1036100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92943e+03 1.19316e+04 1.54510e+01 4.39871e+01 -8.97994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40491e+04 -1.52176e+04 -1.24146e+05 3.07576e+04 -9.33880e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 1.15443e+01 2.01063e-04 DD step 51809999 load imb.: force 3.5% Step Time Lambda 51810000 1036200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92665e+03 1.18177e+04 1.28050e+01 5.53491e+01 -8.93522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35362e+04 -1.49178e+04 -1.22994e+05 3.03681e+04 -9.26256e+04 Temperature Pressure (bar) Constr. rmsd 2.97429e+02 -6.40004e+01 1.89246e-04 DD step 51814999 load imb.: force 2.8% Step Time Lambda 51815000 1036300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84338e+03 1.20462e+04 2.23186e+01 5.12885e+01 -8.94786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42150e+04 -1.50642e+04 -1.23795e+05 3.05562e+04 -9.32384e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 5.92542e+01 1.91019e-04 DD step 51819999 load imb.: force 3.0% Step Time Lambda 51820000 1036400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01267e+03 1.17429e+04 1.19370e+01 5.83413e+01 -8.96524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32658e+04 -1.49354e+04 -1.23028e+05 3.06730e+04 -9.23547e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 4.67640e+01 1.99212e-04 DD step 51824999 load imb.: force 5.0% Step Time Lambda 51825000 1036500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05106e+03 1.20491e+04 2.04730e+01 4.86604e+01 -8.92061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42709e+04 -1.50936e+04 -1.23401e+05 2.98511e+04 -9.35502e+04 Temperature Pressure (bar) Constr. rmsd 2.92365e+02 1.16319e+01 1.87085e-04 DD step 51829999 load imb.: force 3.8% Step Time Lambda 51830000 1036600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11914e+03 1.19043e+04 1.66539e+01 6.21920e+01 -8.93321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41945e+04 -1.50952e+04 -1.23520e+05 3.06242e+04 -9.28953e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 -3.44899e+01 1.88394e-04 DD step 51834999 load imb.: force 1.4% Step Time Lambda 51835000 1036700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01883e+03 1.21828e+04 2.25853e+01 7.29946e+01 -8.95940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41305e+04 -1.51375e+04 -1.23565e+05 3.06713e+04 -9.28935e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -3.54611e+01 2.00846e-04 DD step 51839999 load imb.: force 2.6% Step Time Lambda 51840000 1036800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96784e+03 1.16385e+04 2.45515e+01 6.65172e+01 -8.94527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32900e+04 -1.48717e+04 -1.22917e+05 3.06010e+04 -9.23159e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 -2.96101e+01 1.89462e-04 DD step 51844999 load imb.: force 3.3% Step Time Lambda 51845000 1036900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02668e+03 1.19035e+04 1.35200e+01 5.86863e+01 -8.93871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44899e+04 -1.50103e+04 -1.23885e+05 3.10196e+04 -9.28654e+04 Temperature Pressure (bar) Constr. rmsd 3.03809e+02 -1.96514e+01 1.97922e-04 DD step 51849999 load imb.: force 2.4% Step Time Lambda 51850000 1037000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88401e+03 1.20788e+04 2.14921e+01 4.95852e+01 -8.90507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43884e+04 -1.50238e+04 -1.23429e+05 3.08028e+04 -9.26262e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 -9.39980e+01 1.98580e-04 DD step 51854999 load imb.: force 3.0% Step Time Lambda 51855000 1037100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17756e+03 1.17008e+04 2.13827e+01 7.10323e+01 -8.93054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37345e+04 -1.51118e+04 -1.23181e+05 3.03393e+04 -9.28415e+04 Temperature Pressure (bar) Constr. rmsd 2.97147e+02 5.78477e+00 1.94188e-04 DD step 51859999 load imb.: force 2.2% Step Time Lambda 51860000 1037200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07471e+03 1.19730e+04 1.62053e+01 5.62190e+01 -8.89835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37160e+04 -1.50315e+04 -1.22611e+05 3.08154e+04 -9.17956e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 -1.66535e+02 2.08816e-04 DD step 51864999 load imb.: force 2.0% Step Time Lambda 51865000 1037300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04428e+03 1.20805e+04 1.74355e+01 6.96871e+01 -8.94225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45045e+04 -1.50391e+04 -1.23754e+05 3.08178e+04 -9.29365e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 -4.44788e+01 1.94728e-04 DD step 51869999 load imb.: force 2.8% Step Time Lambda 51870000 1037400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02243e+03 1.20116e+04 1.47279e+01 6.99580e+01 -8.97043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37538e+04 -1.51371e+04 -1.23477e+05 3.08468e+04 -9.26297e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -2.85576e+01 1.97259e-04 DD step 51874999 load imb.: force 2.0% Step Time Lambda 51875000 1037500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03997e+03 1.21508e+04 1.54181e+01 5.85168e+01 -8.90211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44260e+04 -1.51706e+04 -1.23353e+05 3.04990e+04 -9.28539e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 -1.23009e+02 1.92695e-04 DD step 51879999 load imb.: force 6.7% Step Time Lambda 51880000 1037600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05799e+03 1.19367e+04 1.44864e+01 6.08418e+01 -8.90276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41640e+04 -1.50002e+04 -1.23122e+05 3.06526e+04 -9.24693e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 3.90920e+01 1.86535e-04 DD step 51884999 load imb.: force 1.6% Step Time Lambda 51885000 1037700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14042e+03 1.19351e+04 1.32537e+01 4.67707e+01 -8.91357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41293e+04 -1.50715e+04 -1.23201e+05 3.08596e+04 -9.23413e+04 Temperature Pressure (bar) Constr. rmsd 3.02242e+02 -2.91903e+01 1.92142e-04 DD step 51889999 load imb.: force 0.9% Step Time Lambda 51890000 1037800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99905e+03 1.18357e+04 2.02383e+01 8.07027e+01 -8.86695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38616e+04 -1.49243e+04 -1.22520e+05 3.07564e+04 -9.17634e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 7.03354e+01 1.92378e-04 DD step 51894999 load imb.: force 2.3% Step Time Lambda 51895000 1037900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02482e+03 1.18227e+04 8.32438e+00 6.39130e+01 -8.95254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41318e+04 -1.51406e+04 -1.23878e+05 3.03185e+04 -9.35595e+04 Temperature Pressure (bar) Constr. rmsd 2.96943e+02 -5.71375e+01 1.86083e-04 Writing checkpoint, step 51895275 at Mon Mar 9 10:04:23 2015 DD step 51899999 load imb.: force 3.2% Step Time Lambda 51900000 1038000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95646e+03 1.21035e+04 1.99226e+01 6.72840e+01 -8.84781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48430e+04 -1.49929e+04 -1.23167e+05 3.05067e+04 -9.26602e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 4.44340e+01 2.00474e-04 DD step 51904999 load imb.: force 3.8% Step Time Lambda 51905000 1038100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27506e+03 1.18064e+04 1.61905e+01 5.75693e+01 -8.89413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38270e+04 -1.51213e+04 -1.22734e+05 3.08316e+04 -9.19028e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 8.45909e-01 1.92296e-04 DD step 51909999 load imb.: force 3.8% Step Time Lambda 51910000 1038200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13800e+03 1.17091e+04 1.17915e+01 4.57939e+01 -8.93545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40745e+04 -1.49998e+04 -1.23524e+05 3.04881e+04 -9.30360e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 -4.00213e+01 1.90970e-04 DD step 51914999 load imb.: force 3.3% Step Time Lambda 51915000 1038300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93978e+03 1.20477e+04 2.52640e+01 5.84707e+01 -8.94608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47058e+04 -1.49796e+04 -1.24075e+05 3.05656e+04 -9.35094e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 1.02076e+02 1.98477e-04 DD step 51919999 load imb.: force 2.8% Step Time Lambda 51920000 1038400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18903e+03 1.18816e+04 1.62186e+01 5.28653e+01 -8.92998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37464e+04 -1.51100e+04 -1.23016e+05 3.07474e+04 -9.22691e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 -3.57439e+01 2.02327e-04 DD step 51924999 load imb.: force 2.2% Step Time Lambda 51925000 1038500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29662e+03 1.21518e+04 2.06144e+01 5.58600e+01 -8.90047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45791e+04 -1.51913e+04 -1.23250e+05 3.06916e+04 -9.25587e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 1.20734e+02 2.01691e-04 DD step 51929999 load imb.: force 2.7% Step Time Lambda 51930000 1038600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92560e+03 1.17301e+04 9.82342e+00 6.54480e+01 -8.88540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39716e+04 -1.48739e+04 -1.22968e+05 3.08765e+04 -9.20920e+04 Temperature Pressure (bar) Constr. rmsd 3.02407e+02 6.11322e+01 1.90176e-04 DD step 51934999 load imb.: force 1.2% Step Time Lambda 51935000 1038700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03616e+03 1.18387e+04 2.36728e+01 7.34729e+01 -8.94907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31511e+04 -1.50718e+04 -1.22742e+05 3.07494e+04 -9.19921e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 -6.17276e+01 1.90838e-04 DD step 51939999 load imb.: force 4.7% Step Time Lambda 51940000 1038800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82528e+03 1.17916e+04 7.34388e+00 7.15598e+01 -8.91618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38947e+04 -1.48932e+04 -1.23254e+05 3.09239e+04 -9.23300e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 -1.02193e+02 2.01133e-04 DD step 51944999 load imb.: force 2.3% Step Time Lambda 51945000 1038900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24438e+03 1.19878e+04 1.72555e+01 6.40202e+01 -8.90253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38325e+04 -1.50884e+04 -1.22633e+05 3.07752e+04 -9.18575e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 -7.34080e+00 1.93174e-04 DD step 51949999 load imb.: force 1.7% Step Time Lambda 51950000 1039000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09523e+03 1.21239e+04 1.80462e+01 5.04759e+01 -8.95042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45940e+04 -1.51644e+04 -1.23975e+05 3.09465e+04 -9.30285e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 1.77192e+01 1.98444e-04 DD step 51954999 load imb.: force 2.7% Step Time Lambda 51955000 1039100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12678e+03 1.20179e+04 2.82553e+01 7.80127e+01 -8.90160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.50773e+04 -1.22816e+05 3.04492e+04 -9.23664e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 -3.19719e+01 1.88778e-04 DD step 51959999 load imb.: force 2.1% Step Time Lambda 51960000 1039200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35699e+03 1.17517e+04 1.91559e+01 5.65191e+01 -8.90852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36323e+04 -1.49798e+04 -1.22513e+05 3.05211e+04 -9.19919e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -4.66619e+01 1.98283e-04 DD step 51964999 load imb.: force 5.5% Step Time Lambda 51965000 1039300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04344e+03 1.18309e+04 1.41611e+01 6.43599e+01 -8.98237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32767e+04 -1.48600e+04 -1.23008e+05 2.97527e+04 -9.32548e+04 Temperature Pressure (bar) Constr. rmsd 2.91401e+02 -4.72836e+01 1.85315e-04 DD step 51969999 load imb.: force 3.7% Step Time Lambda 51970000 1039400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92739e+03 1.19939e+04 1.05347e+01 5.97072e+01 -8.94260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42536e+04 -1.50747e+04 -1.23763e+05 3.10889e+04 -9.26738e+04 Temperature Pressure (bar) Constr. rmsd 3.04489e+02 -6.76119e+01 1.99783e-04 DD step 51974999 load imb.: force 2.9% Step Time Lambda 51975000 1039500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05082e+03 1.16856e+04 1.19191e+01 6.44826e+01 -8.91674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36221e+04 -1.49105e+04 -1.22887e+05 3.03850e+04 -9.25022e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 -6.71049e+01 1.92600e-04 DD step 51979999 load imb.: force 2.6% Step Time Lambda 51980000 1039600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25982e+03 1.21557e+04 2.19795e+01 6.07458e+01 -8.90973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45003e+04 -1.51873e+04 -1.23287e+05 3.10800e+04 -9.22067e+04 Temperature Pressure (bar) Constr. rmsd 3.04401e+02 -1.29812e+01 2.07621e-04 DD step 51984999 load imb.: force 3.6% Step Time Lambda 51985000 1039700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95541e+03 1.18831e+04 1.34460e+01 8.34789e+01 -8.97156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42460e+04 -1.49043e+04 -1.23930e+05 3.10014e+04 -9.29290e+04 Temperature Pressure (bar) Constr. rmsd 3.03631e+02 -2.73388e+01 2.08805e-04 DD step 51989999 load imb.: force 3.9% Step Time Lambda 51990000 1039800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08480e+03 1.22009e+04 1.71271e+01 6.30509e+01 -8.96661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40088e+04 -1.51566e+04 -1.23466e+05 3.07884e+04 -9.26772e+04 Temperature Pressure (bar) Constr. rmsd 3.01545e+02 6.86494e+01 1.94541e-04 DD step 51994999 load imb.: force 2.8% Step Time Lambda 51995000 1039900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01270e+03 1.19927e+04 1.27962e+01 5.35957e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41290e+04 -1.49621e+04 -1.23371e+05 3.11309e+04 -9.22398e+04 Temperature Pressure (bar) Constr. rmsd 3.04899e+02 2.74831e+01 1.96286e-04 DD step 51999999 load imb.: force 3.6% Step Time Lambda 52000000 1040000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10880e+03 1.18654e+04 2.35037e+01 6.86180e+01 -8.91777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40289e+04 -1.50495e+04 -1.23190e+05 3.04357e+04 -9.27541e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 -3.52975e+01 2.02416e-04 DD step 52004999 load imb.: force 1.9% Step Time Lambda 52005000 1040100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04229e+03 1.20278e+04 2.46336e+01 5.93116e+01 -8.87854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38938e+04 -1.49177e+04 -1.22443e+05 3.07041e+04 -9.17387e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 -5.95640e+01 1.95313e-04 DD step 52009999 load imb.: force 3.0% Step Time Lambda 52010000 1040200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24055e+03 1.17172e+04 1.80145e+01 5.47590e+01 -8.89647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41868e+04 -1.50875e+04 -1.23208e+05 3.01464e+04 -9.30621e+04 Temperature Pressure (bar) Constr. rmsd 2.95257e+02 7.41505e+01 1.88066e-04 DD step 52014999 load imb.: force 4.8% Step Time Lambda 52015000 1040300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05983e+03 1.17147e+04 1.29474e+01 5.95884e+01 -8.96149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35900e+04 -1.49092e+04 -1.23267e+05 3.04760e+04 -9.27909e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -1.43680e+01 2.09229e-04 DD step 52019999 load imb.: force 3.0% Step Time Lambda 52020000 1040400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12157e+03 1.18303e+04 2.10439e+01 5.01675e+01 -8.93366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40291e+04 -1.50814e+04 -1.23424e+05 3.07537e+04 -9.26704e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -9.23404e+01 2.07690e-04 DD step 52024999 load imb.: force 2.5% Step Time Lambda 52025000 1040500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06910e+03 1.17762e+04 1.25792e+01 4.24828e+01 -8.88129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39364e+04 -1.50484e+04 -1.22897e+05 3.03903e+04 -9.25071e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 -8.90963e+01 1.92398e-04 DD step 52029999 load imb.: force 2.6% Step Time Lambda 52030000 1040600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06272e+03 1.19925e+04 1.46920e+01 5.95780e+01 -8.91882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42602e+04 -1.51317e+04 -1.23451e+05 3.04424e+04 -9.30082e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 -6.42852e+01 1.95063e-04 DD step 52034999 load imb.: force 4.2% Step Time Lambda 52035000 1040700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92411e+03 1.19906e+04 2.77580e+01 7.64570e+01 -8.90359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45412e+04 -1.52422e+04 -1.23800e+05 3.07889e+04 -9.30115e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 8.09103e+01 2.05289e-04 DD step 52039999 load imb.: force 3.0% Step Time Lambda 52040000 1040800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92137e+03 1.18187e+04 1.97710e+01 6.10179e+01 -8.93532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38031e+04 -1.48984e+04 -1.23234e+05 3.06305e+04 -9.26032e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 5.92773e+00 1.98755e-04 DD step 52044999 load imb.: force 2.6% Step Time Lambda 52045000 1040900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87031e+03 1.18265e+04 2.23261e+01 6.37707e+01 -8.93383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31965e+04 -1.50033e+04 -1.22755e+05 3.10406e+04 -9.17147e+04 Temperature Pressure (bar) Constr. rmsd 3.04015e+02 -7.21250e+01 2.04925e-04 DD step 52049999 load imb.: force 2.8% Step Time Lambda 52050000 1041000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21036e+03 1.17896e+04 2.19463e+01 8.20268e+01 -8.90034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39152e+04 -1.50022e+04 -1.22817e+05 3.08298e+04 -9.19870e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 8.38631e+01 1.97516e-04 DD step 52054999 load imb.: force 3.1% Step Time Lambda 52055000 1041100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01468e+03 1.18294e+04 1.60667e+01 5.57530e+01 -8.92779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43202e+04 -1.49751e+04 -1.23657e+05 3.02505e+04 -9.34069e+04 Temperature Pressure (bar) Constr. rmsd 2.96276e+02 -1.06515e+01 1.95767e-04 DD step 52059999 load imb.: force 3.3% Step Time Lambda 52060000 1041200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16134e+03 1.19385e+04 2.16932e+01 6.08863e+01 -8.95583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.51688e+04 -1.23807e+05 3.10344e+04 -9.27725e+04 Temperature Pressure (bar) Constr. rmsd 3.03954e+02 -7.83509e+01 2.03690e-04 DD step 52064999 load imb.: force 2.7% Step Time Lambda 52065000 1041300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24455e+03 1.18039e+04 2.64257e+01 4.68381e+01 -8.97997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38338e+04 -1.49839e+04 -1.23496e+05 3.09826e+04 -9.25131e+04 Temperature Pressure (bar) Constr. rmsd 3.03447e+02 1.53750e+01 2.08376e-04 DD step 52069999 load imb.: force 2.7% Step Time Lambda 52070000 1041400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00019e+03 1.18204e+04 1.55166e+01 4.98227e+01 -8.89787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44774e+04 -1.51060e+04 -1.23676e+05 3.08369e+04 -9.28393e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 -2.25998e+01 1.96261e-04 DD step 52074999 load imb.: force 3.0% Step Time Lambda 52075000 1041500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20663e+03 1.18699e+04 1.49194e+01 3.68826e+01 -8.87894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42200e+04 -1.50667e+04 -1.22948e+05 3.03947e+04 -9.25530e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 3.96135e+01 1.99970e-04 DD step 52079999 load imb.: force 3.8% Step Time Lambda 52080000 1041600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94197e+03 1.17845e+04 2.81647e+01 5.14278e+01 -8.95038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37115e+04 -1.50325e+04 -1.23442e+05 3.06622e+04 -9.27795e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 -1.22624e+01 1.86405e-04 DD step 52084999 load imb.: force 3.9% Step Time Lambda 52085000 1041700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10117e+03 1.18978e+04 1.75141e+01 6.74786e+01 -8.95534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42442e+04 -1.50064e+04 -1.23720e+05 3.13253e+04 -9.23947e+04 Temperature Pressure (bar) Constr. rmsd 3.06803e+02 8.16883e+00 2.06335e-04 DD step 52089999 load imb.: force 2.5% Step Time Lambda 52090000 1041800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15298e+03 1.18527e+04 1.14555e+01 4.62978e+01 -8.92862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36843e+04 -1.48529e+04 -1.22760e+05 3.04952e+04 -9.22648e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 1.21101e+02 1.96125e-04 Writing checkpoint, step 52094755 at Mon Mar 9 10:19:23 2015 DD step 52094999 load imb.: force 3.1% Step Time Lambda 52095000 1041900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03379e+03 1.19648e+04 8.64413e+00 4.11152e+01 -8.95036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42769e+04 -1.51250e+04 -1.23857e+05 2.98746e+04 -9.39827e+04 Temperature Pressure (bar) Constr. rmsd 2.92595e+02 5.00169e+01 1.94443e-04 DD step 52099999 load imb.: force 2.3% Step Time Lambda 52100000 1042000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17878e+03 1.18683e+04 2.08245e+01 4.77179e+01 -8.92792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39546e+04 -1.51411e+04 -1.23259e+05 3.10880e+04 -9.21713e+04 Temperature Pressure (bar) Constr. rmsd 3.04479e+02 -3.07667e+01 2.03838e-04 DD step 52104999 load imb.: force 2.6% Step Time Lambda 52105000 1042100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70759e+03 1.19299e+04 1.22800e+01 5.75103e+01 -8.93419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37284e+04 -1.49695e+04 -1.23333e+05 3.06847e+04 -9.26478e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 -1.14100e+02 1.98501e-04 DD step 52109999 load imb.: force 2.0% Step Time Lambda 52110000 1042200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04431e+03 1.19279e+04 2.52922e+01 6.37925e+01 -8.91921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42308e+04 -1.49277e+04 -1.23289e+05 3.08482e+04 -9.24412e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 1.13794e+02 2.01877e-04 DD step 52114999 load imb.: force 2.7% Step Time Lambda 52115000 1042300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90230e+03 1.19538e+04 2.13285e+01 5.41585e+01 -8.91305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43568e+04 -1.50848e+04 -1.23641e+05 3.05569e+04 -9.30838e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 1.61213e+02 1.97452e-04 DD step 52119999 load imb.: force 2.5% Step Time Lambda 52120000 1042400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09284e+03 1.18350e+04 2.03050e+01 6.45101e+01 -8.86594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40289e+04 -1.50570e+04 -1.22733e+05 3.06588e+04 -9.20738e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 1.05425e+02 1.98526e-04 DD step 52124999 load imb.: force 2.8% Step Time Lambda 52125000 1042500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93283e+03 1.17946e+04 2.75587e+01 5.49171e+01 -8.95591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33406e+04 -1.48051e+04 -1.22895e+05 3.09200e+04 -9.19749e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 -1.93787e+01 2.02183e-04 DD step 52129999 load imb.: force 4.2% Step Time Lambda 52130000 1042600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21028e+03 1.19090e+04 1.81263e+01 6.56189e+01 -8.93177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43874e+04 -1.50453e+04 -1.23547e+05 3.04636e+04 -9.30837e+04 Temperature Pressure (bar) Constr. rmsd 2.98364e+02 4.67417e+00 2.06419e-04 DD step 52134999 load imb.: force 4.5% Step Time Lambda 52135000 1042700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93033e+03 1.19775e+04 2.27455e+01 7.01197e+01 -8.88212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39348e+04 -1.49684e+04 -1.22724e+05 3.07101e+04 -9.20137e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 -2.92313e+01 1.89495e-04 DD step 52139999 load imb.: force 5.3% Step Time Lambda 52140000 1042800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96915e+03 1.19380e+04 1.59513e+01 6.40542e+01 -8.94605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39713e+04 -1.49707e+04 -1.23415e+05 3.10789e+04 -9.23365e+04 Temperature Pressure (bar) Constr. rmsd 3.04390e+02 -8.42033e-01 2.03908e-04 DD step 52144999 load imb.: force 3.6% Step Time Lambda 52145000 1042900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97537e+03 1.19192e+04 2.43837e+01 8.60875e+01 -8.90432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40724e+04 -1.49819e+04 -1.23093e+05 3.09331e+04 -9.21594e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 3.03702e+01 1.95569e-04 DD step 52149999 load imb.: force 4.2% Step Time Lambda 52150000 1043000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18656e+03 1.17777e+04 3.26425e+01 6.09318e+01 -8.92102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36893e+04 -1.50458e+04 -1.22887e+05 3.06451e+04 -9.22424e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 -2.20449e+01 2.01060e-04 DD step 52154999 load imb.: force 4.8% Step Time Lambda 52155000 1043100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12820e+03 1.19998e+04 1.73006e+01 5.71188e+01 -8.96700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38984e+04 -1.51462e+04 -1.23512e+05 3.06829e+04 -9.28292e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -1.57796e+02 2.08480e-04 DD step 52159999 load imb.: force 4.1% Step Time Lambda 52160000 1043200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13382e+03 1.20309e+04 3.21394e+01 5.74166e+01 -8.92259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46171e+04 -1.50797e+04 -1.23668e+05 3.05079e+04 -9.31605e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 1.81284e+01 1.89825e-04 DD step 52164999 load imb.: force 2.9% Step Time Lambda 52165000 1043300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11768e+03 1.17497e+04 2.62031e+01 4.76609e+01 -8.95277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41392e+04 -1.49925e+04 -1.23718e+05 3.06558e+04 -9.30624e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -5.35345e+01 2.05978e-04 DD step 52169999 load imb.: force 5.0% Step Time Lambda 52170000 1043400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97144e+03 1.17001e+04 1.36413e+01 3.81979e+01 -8.92541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37569e+04 -1.50436e+04 -1.23331e+05 3.04267e+04 -9.29045e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 -2.20593e+01 2.02531e-04 DD step 52174999 load imb.: force 1.8% Step Time Lambda 52175000 1043500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08216e+03 1.18983e+04 2.13799e+01 5.99048e+01 -8.90587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40182e+04 -1.51579e+04 -1.23173e+05 3.05616e+04 -9.26115e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 -3.73965e+01 1.93879e-04 DD step 52179999 load imb.: force 3.4% Step Time Lambda 52180000 1043600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93487e+03 1.18950e+04 1.35395e+01 5.32222e+01 -8.89294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41078e+04 -1.50295e+04 -1.23170e+05 3.03806e+04 -9.27894e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 -6.63246e+01 1.96514e-04 DD step 52184999 load imb.: force 2.3% Step Time Lambda 52185000 1043700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02920e+03 1.19676e+04 1.98566e+01 8.21034e+01 -8.92048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.51323e+04 -1.23502e+05 3.09451e+04 -9.25573e+04 Temperature Pressure (bar) Constr. rmsd 3.03079e+02 1.51035e+01 1.96983e-04 DD step 52189999 load imb.: force 4.7% Step Time Lambda 52190000 1043800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18225e+03 1.20775e+04 1.62513e+01 5.31623e+01 -8.90966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40577e+04 -1.52015e+04 -1.23027e+05 3.03269e+04 -9.26997e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 5.96523e+01 1.97205e-04 DD step 52194999 load imb.: force 4.1% Step Time Lambda 52195000 1043900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20557e+03 1.17067e+04 5.34110e+00 4.68745e+01 -8.90477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35176e+04 -1.50425e+04 -1.22643e+05 3.08480e+04 -9.17954e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 1.50099e+01 2.04320e-04 DD step 52199999 load imb.: force 2.6% Step Time Lambda 52200000 1044000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89985e+03 1.20149e+04 9.74182e+00 6.19730e+01 -8.88699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.51304e+04 -1.23044e+05 3.10389e+04 -9.20056e+04 Temperature Pressure (bar) Constr. rmsd 3.03998e+02 -8.86400e+01 1.97548e-04 DD step 52204999 load imb.: force 5.1% Step Time Lambda 52205000 1044100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99608e+03 1.20339e+04 1.33227e+01 6.25368e+01 -8.97881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39570e+04 -1.49406e+04 -1.23580e+05 3.10957e+04 -9.24843e+04 Temperature Pressure (bar) Constr. rmsd 3.04554e+02 -4.03480e+01 2.03176e-04 DD step 52209999 load imb.: force 2.6% Step Time Lambda 52210000 1044200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90381e+03 1.18341e+04 1.64922e+01 7.95112e+01 -8.94568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33906e+04 -1.48588e+04 -1.22872e+05 3.03089e+04 -9.25633e+04 Temperature Pressure (bar) Constr. rmsd 2.96849e+02 8.85566e+01 1.87687e-04 DD step 52214999 load imb.: force 2.0% Step Time Lambda 52215000 1044300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14662e+03 1.18916e+04 1.62863e+01 7.14057e+01 -8.94505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35861e+04 -1.50128e+04 -1.22923e+05 3.08290e+04 -9.20945e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 -5.11641e+01 1.92617e-04 DD step 52219999 load imb.: force 2.3% Step Time Lambda 52220000 1044400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84956e+03 1.17463e+04 1.99926e+01 5.13494e+01 -8.93681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37401e+04 -1.49051e+04 -1.23346e+05 3.10325e+04 -9.23137e+04 Temperature Pressure (bar) Constr. rmsd 3.03935e+02 -9.30978e+00 2.07217e-04 DD step 52224999 load imb.: force 2.7% Step Time Lambda 52225000 1044500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10576e+03 1.20249e+04 2.36425e+01 4.58821e+01 -8.90720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41803e+04 -1.50488e+04 -1.23101e+05 3.05571e+04 -9.25438e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 3.40408e+01 1.98940e-04 DD step 52229999 load imb.: force 5.3% Step Time Lambda 52230000 1044600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09604e+03 1.17306e+04 1.34578e+01 5.65583e+01 -8.96445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36060e+04 -1.49381e+04 -1.23292e+05 3.08472e+04 -9.24447e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 1.88322e+01 1.99887e-04 DD step 52234999 load imb.: force 2.6% Step Time Lambda 52235000 1044700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21586e+03 1.17903e+04 1.62998e+01 5.74014e+01 -8.93645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37580e+04 -1.50436e+04 -1.23086e+05 3.04216e+04 -9.26646e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 4.10769e+00 1.97709e-04 DD step 52239999 load imb.: force 3.9% Step Time Lambda 52240000 1044800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19134e+03 1.17809e+04 1.93179e+01 4.69714e+01 -8.96201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32596e+04 -1.49935e+04 -1.22835e+05 3.07140e+04 -9.21208e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -1.15747e+01 1.89299e-04 DD step 52244999 load imb.: force 3.8% Step Time Lambda 52245000 1044900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04764e+03 1.18820e+04 2.26578e+01 5.07736e+01 -8.95055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41425e+04 -1.49813e+04 -1.23626e+05 3.12001e+04 -9.24261e+04 Temperature Pressure (bar) Constr. rmsd 3.05578e+02 9.64492e-01 2.03540e-04 DD step 52249999 load imb.: force 1.9% Step Time Lambda 52250000 1045000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04658e+03 1.16827e+04 1.56582e+01 5.94548e+01 -8.98864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38282e+04 -1.48802e+04 -1.23790e+05 3.05478e+04 -9.32426e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 -4.87003e+01 1.94435e-04 DD step 52254999 load imb.: force 3.2% Step Time Lambda 52255000 1045100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91935e+03 1.18428e+04 2.66250e+01 6.76286e+01 -9.00235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37951e+04 -1.49620e+04 -1.23924e+05 3.08331e+04 -9.30911e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 1.81486e+01 1.94246e-04 DD step 52259999 load imb.: force 2.7% Step Time Lambda 52260000 1045200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10385e+03 1.17820e+04 2.57682e+01 6.04520e+01 -8.93965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39755e+04 -1.49279e+04 -1.23328e+05 3.08284e+04 -9.24995e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -4.14227e+01 2.00411e-04 DD step 52264999 load imb.: force 4.4% Step Time Lambda 52265000 1045300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89692e+03 1.18165e+04 1.99062e+01 5.20569e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39688e+04 -1.49659e+04 -1.23405e+05 3.12214e+04 -9.21832e+04 Temperature Pressure (bar) Constr. rmsd 3.05786e+02 -1.91521e+01 2.04646e-04 DD step 52269999 load imb.: force 2.2% Step Time Lambda 52270000 1045400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00187e+03 1.18916e+04 2.15957e+01 6.65638e+01 -8.91853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39521e+04 -1.50676e+04 -1.23223e+05 3.05868e+04 -9.26367e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -1.12231e+02 1.96271e-04 DD step 52274999 load imb.: force 2.5% Step Time Lambda 52275000 1045500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96320e+03 1.18463e+04 1.34583e+01 6.50988e+01 -8.90795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38136e+04 -1.49398e+04 -1.22945e+05 3.06592e+04 -9.22857e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 -8.20907e+00 1.98138e-04 DD step 52279999 load imb.: force 3.5% Step Time Lambda 52280000 1045600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05628e+03 1.20004e+04 1.66349e+01 3.74319e+01 -8.95293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40265e+04 -1.50603e+04 -1.23505e+05 3.09195e+04 -9.25858e+04 Temperature Pressure (bar) Constr. rmsd 3.02829e+02 -7.54435e+01 2.14388e-04 DD step 52284999 load imb.: force 1.7% Step Time Lambda 52285000 1045700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03368e+03 1.20774e+04 1.26843e+01 6.34279e+01 -8.92151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40545e+04 -1.50364e+04 -1.23119e+05 3.06520e+04 -9.24668e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 2.30713e-01 2.01435e-04 DD step 52289999 load imb.: force 4.3% Step Time Lambda 52290000 1045800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07774e+03 1.18045e+04 1.46014e+01 7.24619e+01 -8.90217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37142e+04 -1.49536e+04 -1.22720e+05 3.02811e+04 -9.24391e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 -1.32838e+02 1.99676e-04 Writing checkpoint, step 52294005 at Mon Mar 9 10:34:23 2015 DD step 52294999 load imb.: force 1.8% Step Time Lambda 52295000 1045900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94656e+03 1.19174e+04 3.18651e+01 6.60605e+01 -8.91905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38286e+04 -1.50042e+04 -1.23061e+05 3.07252e+04 -9.23362e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 1.40808e+01 1.96998e-04 DD step 52299999 load imb.: force 3.4% Step Time Lambda 52300000 1046000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97678e+03 1.18621e+04 8.94641e+00 5.48249e+01 -8.98102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40693e+04 -1.50939e+04 -1.24071e+05 3.06008e+04 -9.34699e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 -1.50231e+01 2.12514e-04 DD step 52304999 load imb.: force 3.7% Step Time Lambda 52305000 1046100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21952e+03 1.18878e+04 1.47205e+01 5.51640e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39165e+04 -1.50946e+04 -1.23150e+05 3.09515e+04 -9.21986e+04 Temperature Pressure (bar) Constr. rmsd 3.03143e+02 4.67100e+01 2.17440e-04 DD step 52309999 load imb.: force 2.3% Step Time Lambda 52310000 1046200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96330e+03 1.21015e+04 2.49527e+01 6.58380e+01 -8.94844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46362e+04 -1.50671e+04 -1.24032e+05 3.07366e+04 -9.32955e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 2.84723e+01 2.01705e-04 DD step 52314999 load imb.: force 3.1% Step Time Lambda 52315000 1046300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00235e+03 1.19370e+04 2.56410e+01 7.44863e+01 -8.98482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36816e+04 -1.48624e+04 -1.23353e+05 3.09438e+04 -9.24089e+04 Temperature Pressure (bar) Constr. rmsd 3.03067e+02 5.53941e+01 1.93359e-04 DD step 52319999 load imb.: force 3.6% Step Time Lambda 52320000 1046400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95177e+03 1.20587e+04 1.85860e+01 5.45016e+01 -8.92093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43767e+04 -1.50392e+04 -1.23542e+05 3.06031e+04 -9.29387e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 1.16998e+01 2.03574e-04 DD step 52324999 load imb.: force 2.2% Step Time Lambda 52325000 1046500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11436e+03 1.20128e+04 8.06896e+00 4.68030e+01 -8.92148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42307e+04 -1.50680e+04 -1.23331e+05 3.05909e+04 -9.27405e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 -5.95657e+01 1.89628e-04 DD step 52329999 load imb.: force 3.8% Step Time Lambda 52330000 1046600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97019e+03 1.22011e+04 2.51356e+01 4.56445e+01 -8.93253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44710e+04 -1.51703e+04 -1.23725e+05 3.09819e+04 -9.27427e+04 Temperature Pressure (bar) Constr. rmsd 3.03440e+02 -8.24870e+00 1.92862e-04 DD step 52334999 load imb.: force 2.9% Step Time Lambda 52335000 1046700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23638e+03 1.19671e+04 2.68418e+01 7.05720e+01 -9.04727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37206e+04 -1.50344e+04 -1.23927e+05 3.07727e+04 -9.31540e+04 Temperature Pressure (bar) Constr. rmsd 3.01391e+02 -3.54565e+01 2.07719e-04 DD step 52339999 load imb.: force 3.0% Step Time Lambda 52340000 1046800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09826e+03 1.19853e+04 1.48070e+01 4.50553e+01 -8.88011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37972e+04 -1.51215e+04 -1.22576e+05 3.08470e+04 -9.17294e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 -3.22084e+01 2.01451e-04 DD step 52344999 load imb.: force 2.2% Step Time Lambda 52345000 1046900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12581e+03 1.21066e+04 2.78653e+01 4.70243e+01 -8.96825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43265e+04 -1.51170e+04 -1.23819e+05 3.08723e+04 -9.29464e+04 Temperature Pressure (bar) Constr. rmsd 3.02366e+02 -2.90267e+01 2.15026e-04 DD step 52349999 load imb.: force 3.1% Step Time Lambda 52350000 1047000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08861e+03 1.18272e+04 1.30371e+01 6.25116e+01 -8.94241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38616e+04 -1.49493e+04 -1.23244e+05 3.02922e+04 -9.29514e+04 Temperature Pressure (bar) Constr. rmsd 2.96685e+02 1.07174e+01 1.94858e-04 DD step 52354999 load imb.: force 2.0% Step Time Lambda 52355000 1047100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00610e+03 1.18197e+04 2.55213e+01 5.30833e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35465e+04 -1.51767e+04 -1.23147e+05 3.07813e+04 -9.23654e+04 Temperature Pressure (bar) Constr. rmsd 3.01475e+02 3.77642e+01 2.15474e-04 DD step 52359999 load imb.: force 2.1% Step Time Lambda 52360000 1047200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13350e+03 1.19244e+04 1.90308e+01 6.08989e+01 -8.92672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36684e+04 -1.49206e+04 -1.22718e+05 3.11214e+04 -9.15969e+04 Temperature Pressure (bar) Constr. rmsd 3.04807e+02 -5.40444e+01 2.02511e-04 DD step 52364999 load imb.: force 2.3% Step Time Lambda 52365000 1047300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14484e+03 1.19990e+04 1.19887e+01 8.65813e+01 -8.95539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41571e+04 -1.50958e+04 -1.23564e+05 3.08283e+04 -9.27361e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 3.54322e+01 1.92086e-04 DD step 52369999 load imb.: force 2.7% Step Time Lambda 52370000 1047400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11876e+03 1.19401e+04 1.98184e+01 5.44864e+01 -8.94755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37420e+04 -1.50999e+04 -1.23184e+05 3.08612e+04 -9.23231e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 -3.13478e+00 2.09515e-04 DD step 52374999 load imb.: force 3.0% Step Time Lambda 52375000 1047500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92605e+03 1.18650e+04 3.23178e+01 5.48983e+01 -8.91203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41692e+04 -1.50223e+04 -1.23434e+05 3.05168e+04 -9.29167e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 5.02888e+01 1.89722e-04 DD step 52379999 load imb.: force 3.0% Step Time Lambda 52380000 1047600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21610e+03 1.18288e+04 1.88590e+01 5.32370e+01 -8.92448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39451e+04 -1.51145e+04 -1.23187e+05 3.12184e+04 -9.19689e+04 Temperature Pressure (bar) Constr. rmsd 3.05756e+02 5.40747e+01 1.94640e-04 DD step 52384999 load imb.: force 1.4% Step Time Lambda 52385000 1047700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88802e+03 1.17120e+04 1.65961e+01 4.35939e+01 -8.90266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41235e+04 -1.49214e+04 -1.23411e+05 3.11486e+04 -9.22627e+04 Temperature Pressure (bar) Constr. rmsd 3.05073e+02 5.25382e+01 2.05451e-04 DD step 52389999 load imb.: force 3.7% Step Time Lambda 52390000 1047800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05859e+03 1.20277e+04 2.14800e+01 4.66615e+01 -8.95311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40807e+04 -1.50357e+04 -1.23493e+05 3.06635e+04 -9.28295e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 5.15770e+01 2.00292e-04 DD step 52394999 load imb.: force 2.9% Step Time Lambda 52395000 1047900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20625e+03 1.19153e+04 2.14468e+01 5.61575e+01 -8.91596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41870e+04 -1.51014e+04 -1.23249e+05 3.05542e+04 -9.26946e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 5.95668e+01 1.87223e-04 DD step 52399999 load imb.: force 3.9% Step Time Lambda 52400000 1048000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07524e+03 1.19284e+04 1.48839e+01 7.23177e+01 -8.94612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39900e+04 -1.50738e+04 -1.23434e+05 3.06983e+04 -9.27360e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 -9.45988e+01 2.06273e-04 DD step 52404999 load imb.: force 3.4% Step Time Lambda 52405000 1048100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28017e+03 1.19515e+04 2.86348e+01 7.95507e+01 -8.93992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.52040e+04 -1.23618e+05 3.09129e+04 -9.27049e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 -5.06054e+01 2.02383e-04 DD step 52409999 load imb.: force 2.8% Step Time Lambda 52410000 1048200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97537e+03 1.19530e+04 1.30207e+01 6.80834e+01 -8.88586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40210e+04 -1.50179e+04 -1.22888e+05 3.05402e+04 -9.23477e+04 Temperature Pressure (bar) Constr. rmsd 2.99115e+02 -4.66723e+01 1.96930e-04 DD step 52414999 load imb.: force 4.2% Step Time Lambda 52415000 1048300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98720e+03 1.20296e+04 9.50874e+00 3.95611e+01 -8.97970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36842e+04 -1.50611e+04 -1.23476e+05 3.06361e+04 -9.28403e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 -6.40035e+01 1.90755e-04 DD step 52419999 load imb.: force 2.2% Step Time Lambda 52420000 1048400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01031e+03 1.19295e+04 1.05414e+01 3.68683e+01 -8.90791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.50445e+04 -1.23204e+05 3.02145e+04 -9.29899e+04 Temperature Pressure (bar) Constr. rmsd 2.95924e+02 6.50991e+01 1.87751e-04 DD step 52424999 load imb.: force 2.2% Step Time Lambda 52425000 1048500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14771e+03 1.18303e+04 1.37155e+01 6.38750e+01 -8.92575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37644e+04 -1.50191e+04 -1.22985e+05 3.10636e+04 -9.19218e+04 Temperature Pressure (bar) Constr. rmsd 3.04240e+02 2.59917e+01 2.03940e-04 DD step 52429999 load imb.: force 4.0% Step Time Lambda 52430000 1048600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12288e+03 1.17813e+04 2.04925e+01 6.12727e+01 -8.89741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37217e+04 -1.49910e+04 -1.22701e+05 3.06160e+04 -9.20849e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -4.78575e+01 2.03585e-04 DD step 52434999 load imb.: force 5.2% Step Time Lambda 52435000 1048700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14687e+03 1.19401e+04 1.57347e+01 4.62246e+01 -8.95260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40873e+04 -1.50434e+04 -1.23508e+05 3.09754e+04 -9.25323e+04 Temperature Pressure (bar) Constr. rmsd 3.03377e+02 -2.66176e+01 2.12085e-04 DD step 52439999 load imb.: force 2.6% Step Time Lambda 52440000 1048800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08181e+03 1.22491e+04 6.02987e+00 6.14523e+01 -8.91611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46090e+04 -1.51925e+04 -1.23564e+05 3.05740e+04 -9.29903e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 -6.01343e+01 1.97468e-04 DD step 52444999 load imb.: force 1.5% Step Time Lambda 52445000 1048900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99478e+03 1.16478e+04 9.05443e+00 6.35975e+01 -8.91770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40666e+04 -1.48828e+04 -1.23411e+05 3.04950e+04 -9.29162e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 -2.98666e+01 2.03268e-04 DD step 52449999 load imb.: force 2.3% Step Time Lambda 52450000 1049000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98008e+03 1.18304e+04 7.98960e+00 6.20977e+01 -8.97059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35312e+04 -1.51044e+04 -1.23461e+05 3.01515e+04 -9.33094e+04 Temperature Pressure (bar) Constr. rmsd 2.95307e+02 -5.77702e+01 2.04224e-04 DD step 52454999 load imb.: force 5.7% Step Time Lambda 52455000 1049100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89072e+03 1.19161e+04 2.09030e+01 3.97811e+01 -8.93807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41109e+04 -1.49958e+04 -1.23620e+05 3.07045e+04 -9.29155e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -4.09508e+01 1.93833e-04 DD step 52459999 load imb.: force 1.3% Step Time Lambda 52460000 1049200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15265e+03 1.19556e+04 1.15093e+01 4.97026e+01 -8.98394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40190e+04 -1.50682e+04 -1.23757e+05 3.06643e+04 -9.30930e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 7.96960e+01 1.89666e-04 DD step 52464999 load imb.: force 2.8% Step Time Lambda 52465000 1049300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99228e+03 1.18134e+04 2.52579e+01 5.60909e+01 -8.90478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40273e+04 -1.50398e+04 -1.23228e+05 3.04374e+04 -9.27906e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 2.92626e+01 1.90489e-04 DD step 52469999 load imb.: force 3.2% Step Time Lambda 52470000 1049400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94302e+03 1.18185e+04 8.58559e+00 6.46502e+01 -8.91000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42771e+04 -1.50250e+04 -1.23567e+05 3.08947e+04 -9.26727e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 1.37390e+01 2.03413e-04 DD step 52474999 load imb.: force 1.6% Step Time Lambda 52475000 1049500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12586e+03 1.20726e+04 1.57124e+01 5.88130e+01 -8.91548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41859e+04 -1.51720e+04 -1.23240e+05 3.09202e+04 -9.23194e+04 Temperature Pressure (bar) Constr. rmsd 3.02836e+02 -1.14673e+01 2.05018e-04 DD step 52479999 load imb.: force 3.7% Step Time Lambda 52480000 1049600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99703e+03 1.18225e+04 7.76165e+00 6.06467e+01 -8.92631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44327e+04 -1.50410e+04 -1.23849e+05 3.08715e+04 -9.29774e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 -1.69483e+01 1.97221e-04 DD step 52484999 load imb.: force 1.6% Step Time Lambda 52485000 1049700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93566e+03 1.19261e+04 2.68810e+01 8.12134e+01 -8.95397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41621e+04 -1.50050e+04 -1.23737e+05 3.05405e+04 -9.31964e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 -1.47493e+01 1.98639e-04 DD step 52489999 load imb.: force 1.6% Step Time Lambda 52490000 1049800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07780e+03 1.17708e+04 1.39504e+01 6.89926e+01 -8.95680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39209e+04 -1.50815e+04 -1.23639e+05 3.08775e+04 -9.27614e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 2.47637e+01 2.01694e-04 Writing checkpoint, step 52491605 at Mon Mar 9 10:49:23 2015 DD step 52494999 load imb.: force 5.6% Step Time Lambda 52495000 1049900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01273e+03 1.19995e+04 1.46457e+01 6.57201e+01 -8.90262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45689e+04 -1.50878e+04 -1.23590e+05 3.02818e+04 -9.33085e+04 Temperature Pressure (bar) Constr. rmsd 2.96583e+02 -3.67598e+01 1.85617e-04 DD step 52499999 load imb.: force 1.8% Step Time Lambda 52500000 1050000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02026e+03 1.17376e+04 2.50813e+01 5.47562e+01 -8.90096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42131e+04 -1.50433e+04 -1.23428e+05 3.05861e+04 -9.28421e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 -1.69071e+01 1.90844e-04 DD step 52504999 load imb.: force 5.8% Step Time Lambda 52505000 1050100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18111e+03 1.19165e+04 2.11760e+01 5.12932e+01 -8.93679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40477e+04 -1.50784e+04 -1.23324e+05 3.03379e+04 -9.29861e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 -1.95810e+01 2.06911e-04 DD step 52509999 load imb.: force 5.6% Step Time Lambda 52510000 1050200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10999e+03 1.18065e+04 2.09502e+01 4.63247e+01 -8.92642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41881e+04 -1.50971e+04 -1.23566e+05 3.10215e+04 -9.25441e+04 Temperature Pressure (bar) Constr. rmsd 3.03827e+02 1.19692e+02 1.92140e-04 DD step 52514999 load imb.: force 1.9% Step Time Lambda 52515000 1050300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96457e+03 1.21677e+04 1.49370e+01 4.39817e+01 -8.96138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40617e+04 -1.50924e+04 -1.23577e+05 3.04549e+04 -9.31219e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 -7.84356e+00 2.03399e-04 DD step 52519999 load imb.: force 4.5% Step Time Lambda 52520000 1050400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05479e+03 1.17755e+04 2.60800e+01 6.15655e+01 -8.89455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38750e+04 -1.49920e+04 -1.22895e+05 3.07161e+04 -9.21785e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 3.87509e+01 1.98138e-04 DD step 52524999 load imb.: force 1.7% Step Time Lambda 52525000 1050500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04913e+03 1.17831e+04 8.87825e+00 6.21602e+01 -8.94473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36424e+04 -1.49888e+04 -1.23175e+05 3.09380e+04 -9.22371e+04 Temperature Pressure (bar) Constr. rmsd 3.03010e+02 -1.26477e+02 1.96796e-04 DD step 52529999 load imb.: force 3.2% Step Time Lambda 52530000 1050600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15008e+03 1.18891e+04 1.91110e+01 8.50152e+01 -8.90417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38613e+04 -1.50084e+04 -1.22768e+05 3.09360e+04 -9.18320e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 -8.24404e+00 1.96600e-04 DD step 52534999 load imb.: force 2.3% Step Time Lambda 52535000 1050700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14144e+03 1.17661e+04 2.18180e+01 6.55433e+01 -8.90251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35232e+04 -1.48428e+04 -1.22396e+05 3.04060e+04 -9.19902e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 -2.04209e+00 1.96555e-04 DD step 52539999 load imb.: force 3.9% Step Time Lambda 52540000 1050800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12176e+03 1.19078e+04 1.10062e+01 6.22230e+01 -8.93167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36073e+04 -1.51109e+04 -1.22932e+05 3.05290e+04 -9.24031e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -3.55694e+01 1.91272e-04 DD step 52544999 load imb.: force 3.8% Step Time Lambda 52545000 1050900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97692e+03 1.18278e+04 2.10620e+01 4.86716e+01 -8.94577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37768e+04 -1.49285e+04 -1.23289e+05 3.08557e+04 -9.24328e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 -4.78948e+01 2.00070e-04 DD step 52549999 load imb.: force 3.7% Step Time Lambda 52550000 1051000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97608e+03 1.17598e+04 1.05887e+01 6.30200e+01 -8.89086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39963e+04 -1.49137e+04 -1.23009e+05 3.02705e+04 -9.27386e+04 Temperature Pressure (bar) Constr. rmsd 2.96472e+02 1.21183e+02 1.83234e-04 DD step 52554999 load imb.: force 2.2% Step Time Lambda 52555000 1051100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04723e+03 1.19850e+04 1.94839e+01 7.42688e+01 -8.94298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45813e+04 -1.50570e+04 -1.23942e+05 3.02771e+04 -9.36651e+04 Temperature Pressure (bar) Constr. rmsd 2.96537e+02 -9.84233e+01 1.87697e-04 DD step 52559999 load imb.: force 2.5% Step Time Lambda 52560000 1051200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04113e+03 1.17787e+04 2.25062e+01 5.60535e+01 -8.92034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37728e+04 -1.50608e+04 -1.23139e+05 3.04196e+04 -9.27190e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 -3.48655e+01 2.05563e-04 DD step 52564999 load imb.: force 1.0% Step Time Lambda 52565000 1051300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03154e+03 1.21039e+04 1.31038e+01 5.95305e+01 -8.95887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38161e+04 -1.50427e+04 -1.23239e+05 3.04277e+04 -9.28117e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -3.30966e+01 1.92323e-04 DD step 52569999 load imb.: force 3.4% Step Time Lambda 52570000 1051400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13413e+03 1.21552e+04 2.75621e+01 6.62678e+01 -8.89729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42358e+04 -1.51750e+04 -1.23001e+05 3.04127e+04 -9.25878e+04 Temperature Pressure (bar) Constr. rmsd 2.97866e+02 -6.79692e+01 2.03105e-04 DD step 52574999 load imb.: force 4.3% Step Time Lambda 52575000 1051500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02209e+03 1.20839e+04 3.06785e+00 5.33844e+01 -8.91738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42606e+04 -1.49324e+04 -1.23204e+05 3.04943e+04 -9.27100e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 2.65393e+01 1.94511e-04 DD step 52579999 load imb.: force 4.9% Step Time Lambda 52580000 1051600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98832e+03 1.18869e+04 2.71621e+01 4.18121e+01 -8.93896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38803e+04 -1.49801e+04 -1.23306e+05 3.12656e+04 -9.20402e+04 Temperature Pressure (bar) Constr. rmsd 3.06218e+02 8.25364e+01 1.95941e-04 DD step 52584999 load imb.: force 5.5% Step Time Lambda 52585000 1051700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19158e+03 1.15754e+04 1.95294e+01 5.45383e+01 -8.88871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37199e+04 -1.49736e+04 -1.22740e+05 3.04989e+04 -9.22406e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 -5.24406e+01 1.98974e-04 DD step 52589999 load imb.: force 6.3% Step Time Lambda 52590000 1051800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01695e+03 1.20776e+04 1.43573e+01 3.66895e+01 -8.93181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39152e+04 -1.51125e+04 -1.23200e+05 3.07252e+04 -9.24751e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 6.89849e+01 2.15447e-04 DD step 52594999 load imb.: force 4.6% Step Time Lambda 52595000 1051900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23440e+03 1.20244e+04 2.78535e+01 6.70235e+01 -8.97633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38202e+04 -1.50645e+04 -1.23294e+05 3.04532e+04 -9.28411e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 -8.97061e+01 2.05235e-04 DD step 52599999 load imb.: force 3.4% Step Time Lambda 52600000 1052000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03887e+03 1.21613e+04 1.34170e+01 4.42765e+01 -8.89259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43745e+04 -1.52322e+04 -1.23275e+05 3.01399e+04 -9.31349e+04 Temperature Pressure (bar) Constr. rmsd 2.95193e+02 5.82903e+01 2.00843e-04 DD step 52604999 load imb.: force 3.4% Step Time Lambda 52605000 1052100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98523e+03 1.19283e+04 1.83177e+01 5.33078e+01 -8.90009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41112e+04 -1.48918e+04 -1.23019e+05 3.08948e+04 -9.21239e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 3.80569e+01 1.95430e-04 DD step 52609999 load imb.: force 2.4% Step Time Lambda 52610000 1052200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01104e+03 1.18037e+04 1.25919e+01 4.04653e+01 -8.88295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38394e+04 -1.48653e+04 -1.22666e+05 3.02678e+04 -9.23986e+04 Temperature Pressure (bar) Constr. rmsd 2.96446e+02 4.26307e+00 1.88369e-04 DD step 52614999 load imb.: force 2.4% Step Time Lambda 52615000 1052300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90883e+03 1.22353e+04 3.04320e+01 7.79930e+01 -8.93669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42758e+04 -1.51385e+04 -1.23529e+05 3.04907e+04 -9.30378e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -3.94728e+01 1.88656e-04 DD step 52619999 load imb.: force 1.5% Step Time Lambda 52620000 1052400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00982e+03 1.16949e+04 1.27688e+01 6.59359e+01 -8.95391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41139e+04 -1.49239e+04 -1.23793e+05 3.08048e+04 -9.29886e+04 Temperature Pressure (bar) Constr. rmsd 3.01705e+02 4.10126e+00 1.83057e-04 DD step 52624999 load imb.: force 2.3% Step Time Lambda 52625000 1052500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09864e+03 1.19697e+04 6.89067e+00 7.08729e+01 -8.91359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41258e+04 -1.50770e+04 -1.23193e+05 3.10423e+04 -9.21503e+04 Temperature Pressure (bar) Constr. rmsd 3.04032e+02 -2.66029e+01 2.07160e-04 DD step 52629999 load imb.: force 2.0% Step Time Lambda 52630000 1052600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15761e+03 1.21091e+04 1.64356e+01 8.77755e+01 -8.92282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45339e+04 -1.51428e+04 -1.23534e+05 3.07801e+04 -9.27539e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 3.79820e+01 2.09831e-04 DD step 52634999 load imb.: force 3.4% Step Time Lambda 52635000 1052700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00415e+03 1.19814e+04 1.59564e+01 4.67514e+01 -8.89612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40381e+04 -1.49469e+04 -1.22898e+05 3.05932e+04 -9.23046e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 1.83049e+01 1.93703e-04 DD step 52639999 load imb.: force 2.5% Step Time Lambda 52640000 1052800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32200e+03 1.21049e+04 1.93223e+01 6.08589e+01 -8.94377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45943e+04 -1.50902e+04 -1.23615e+05 3.03113e+04 -9.33037e+04 Temperature Pressure (bar) Constr. rmsd 2.96872e+02 -5.27705e+01 2.04589e-04 DD step 52644999 load imb.: force 2.6% Step Time Lambda 52645000 1052900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07648e+03 1.20826e+04 2.54092e+01 6.61220e+01 -8.93573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.51156e+04 -1.23253e+05 3.04541e+04 -9.27986e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 -7.23676e+01 1.87371e-04 DD step 52649999 load imb.: force 2.6% Step Time Lambda 52650000 1053000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91089e+03 1.20217e+04 1.71742e+01 5.54357e+01 -8.95156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44356e+04 -1.50952e+04 -1.24041e+05 3.12287e+04 -9.28124e+04 Temperature Pressure (bar) Constr. rmsd 3.05858e+02 -3.17919e+01 2.00738e-04 DD step 52654999 load imb.: force 1.9% Step Time Lambda 52655000 1053100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94763e+03 1.17124e+04 2.42531e+01 5.84974e+01 -8.95493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35898e+04 -1.49515e+04 -1.23348e+05 3.09250e+04 -9.24229e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 -5.35529e+01 1.92269e-04 DD step 52659999 load imb.: force 2.4% Step Time Lambda 52660000 1053200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95490e+03 1.18298e+04 1.22153e+01 4.91440e+01 -8.88197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38816e+04 -1.49705e+04 -1.22826e+05 3.06678e+04 -9.21579e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 3.12046e+01 1.82669e-04 DD step 52664999 load imb.: force 2.7% Step Time Lambda 52665000 1053300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95547e+03 1.18793e+04 1.18913e+01 4.45114e+01 -8.94279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37422e+04 -1.48926e+04 -1.23171e+05 3.04768e+04 -9.26946e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 9.94527e-01 1.92758e-04 DD step 52669999 load imb.: force 2.1% Step Time Lambda 52670000 1053400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13662e+03 1.17200e+04 1.51972e+01 5.87674e+01 -8.91501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38241e+04 -1.48367e+04 -1.22880e+05 3.10125e+04 -9.18679e+04 Temperature Pressure (bar) Constr. rmsd 3.03740e+02 -2.87242e+01 1.85933e-04 DD step 52674999 load imb.: force 2.4% Step Time Lambda 52675000 1053500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97169e+03 1.19307e+04 2.32992e+01 5.32809e+01 -8.89738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39873e+04 -1.50073e+04 -1.22990e+05 3.03785e+04 -9.26110e+04 Temperature Pressure (bar) Constr. rmsd 2.97531e+02 -8.21810e+01 1.96170e-04 DD step 52679999 load imb.: force 4.6% Step Time Lambda 52680000 1053600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23293e+03 1.20200e+04 1.13022e+01 5.54630e+01 -8.97882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40421e+04 -1.51578e+04 -1.23668e+05 3.07867e+04 -9.28817e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 -9.86539e+01 1.95247e-04 DD step 52684999 load imb.: force 1.6% Step Time Lambda 52685000 1053700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17554e+03 1.19493e+04 1.00995e+01 5.69935e+01 -8.91959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34600e+04 -1.50166e+04 -1.22481e+05 3.06348e+04 -9.18457e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 -1.55834e+01 1.97817e-04 Writing checkpoint, step 52688175 at Mon Mar 9 11:04:23 2015 DD step 52689999 load imb.: force 1.4% Step Time Lambda 52690000 1053800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86698e+03 1.19752e+04 1.20140e+01 5.54608e+01 -8.94006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40522e+04 -1.49340e+04 -1.23477e+05 3.07460e+04 -9.27310e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 3.70812e+01 1.96661e-04 DD step 52694999 load imb.: force 1.8% Step Time Lambda 52695000 1053900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15916e+03 1.22547e+04 2.53450e+01 6.05917e+01 -8.93106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44625e+04 -1.52285e+04 -1.23502e+05 3.04410e+04 -9.30608e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 1.94988e+01 1.99065e-04 DD step 52699999 load imb.: force 1.7% Step Time Lambda 52700000 1054000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16083e+03 1.17783e+04 1.92426e+01 5.82490e+01 -8.92205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34487e+04 -1.49557e+04 -1.22608e+05 3.09813e+04 -9.16268e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 -3.92576e+01 2.00141e-04 DD step 52704999 load imb.: force 3.3% Step Time Lambda 52705000 1054100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95694e+03 1.20740e+04 2.82833e+01 4.05292e+01 -8.94561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42719e+04 -1.50435e+04 -1.23672e+05 3.05758e+04 -9.30960e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -6.54587e+01 2.23942e-04 DD step 52709999 load imb.: force 2.8% Step Time Lambda 52710000 1054200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15789e+03 1.20420e+04 1.82387e+01 3.05119e+01 -8.95340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38047e+04 -1.50194e+04 -1.23109e+05 3.08861e+04 -9.22233e+04 Temperature Pressure (bar) Constr. rmsd 3.02502e+02 -4.59962e+01 1.92897e-04 DD step 52714999 load imb.: force 2.8% Step Time Lambda 52715000 1054300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11308e+03 1.17615e+04 1.38356e+01 5.81753e+01 -8.95457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33323e+04 -1.48382e+04 -1.22770e+05 3.05989e+04 -9.21708e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 7.68317e+01 2.00094e-04 DD step 52719999 load imb.: force 2.4% Step Time Lambda 52720000 1054400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00709e+03 1.19229e+04 2.54442e+01 7.68259e+01 -8.92635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46744e+04 -1.52172e+04 -1.24123e+05 3.06457e+04 -9.34772e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 -3.34564e+01 1.89531e-04 DD step 52724999 load imb.: force 2.2% Step Time Lambda 52725000 1054500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14968e+03 1.20315e+04 9.15738e+00 7.00662e+01 -8.86907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40706e+04 -1.51869e+04 -1.22688e+05 3.10740e+04 -9.16139e+04 Temperature Pressure (bar) Constr. rmsd 3.04342e+02 4.39782e+01 2.00035e-04 DD step 52729999 load imb.: force 3.0% Step Time Lambda 52730000 1054600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97512e+03 1.17721e+04 1.01921e+01 5.15016e+01 -8.91887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42061e+04 -1.49162e+04 -1.23502e+05 3.04984e+04 -9.30038e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 7.74519e+01 1.98351e-04 DD step 52734999 load imb.: force 3.3% Step Time Lambda 52735000 1054700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03527e+03 1.18821e+04 1.47637e+01 5.57515e+01 -8.92392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37793e+04 -1.49519e+04 -1.22982e+05 3.05443e+04 -9.24382e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 -1.25561e+02 1.89097e-04 DD step 52739999 load imb.: force 1.3% Step Time Lambda 52740000 1054800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76641e+03 1.20786e+04 1.95247e+01 7.28905e+01 -8.91953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45814e+04 -1.49794e+04 -1.23819e+05 3.03835e+04 -9.34353e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 5.68581e+01 2.03872e-04 DD step 52744999 load imb.: force 2.1% Step Time Lambda 52745000 1054900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12402e+03 1.19622e+04 1.93436e+01 4.35236e+01 -8.92193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.50649e+04 -1.23711e+05 3.09406e+04 -9.27703e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 4.34099e+01 2.01977e-04 DD step 52749999 load imb.: force 2.5% Step Time Lambda 52750000 1055000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23261e+03 1.19648e+04 1.62165e+01 5.06931e+01 -8.90091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42719e+04 -1.51792e+04 -1.23196e+05 3.07621e+04 -9.24338e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 3.32360e+01 1.97371e-04 DD step 52754999 load imb.: force 4.1% Step Time Lambda 52755000 1055100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06058e+03 1.21238e+04 1.44194e+01 5.42754e+01 -8.92675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44918e+04 -1.50769e+04 -1.23583e+05 3.03832e+04 -9.32001e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 -5.77766e+01 2.11108e-04 DD step 52759999 load imb.: force 3.0% Step Time Lambda 52760000 1055200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03953e+03 1.18182e+04 2.63927e+01 4.89629e+01 -8.94905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38260e+04 -1.49432e+04 -1.23327e+05 3.09698e+04 -9.23567e+04 Temperature Pressure (bar) Constr. rmsd 3.03321e+02 -4.89097e+01 1.97673e-04 DD step 52764999 load imb.: force 2.5% Step Time Lambda 52765000 1055300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00430e+03 1.21172e+04 1.59179e+01 6.45706e+01 -8.91725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39579e+04 -1.51573e+04 -1.23086e+05 3.06424e+04 -9.24433e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 -4.76137e+01 1.93530e-04 DD step 52769999 load imb.: force 2.0% Step Time Lambda 52770000 1055400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92157e+03 1.19726e+04 2.47877e+01 6.93907e+01 -8.86094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46671e+04 -1.50741e+04 -1.23362e+05 3.04330e+04 -9.29293e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 1.16871e+02 1.95895e-04 DD step 52774999 load imb.: force 4.0% Step Time Lambda 52775000 1055500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00146e+03 1.17802e+04 9.07033e+00 7.61280e+01 -8.93138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37142e+04 -1.49368e+04 -1.23098e+05 3.07416e+04 -9.23564e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 -1.52428e+00 1.97698e-04 DD step 52779999 load imb.: force 1.3% Step Time Lambda 52780000 1055600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99718e+03 1.18033e+04 3.38769e+01 6.37738e+01 -8.93332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35991e+04 -1.48348e+04 -1.22869e+05 3.06994e+04 -9.21696e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -4.35061e+01 1.88912e-04 DD step 52784999 load imb.: force 2.6% Step Time Lambda 52785000 1055700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06068e+03 1.20294e+04 1.17931e+01 3.90532e+01 -8.93453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38727e+04 -1.49927e+04 -1.23070e+05 3.07125e+04 -9.23573e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 7.04952e+00 1.90550e-04 DD step 52789999 load imb.: force 2.1% Step Time Lambda 52790000 1055800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92316e+03 1.19334e+04 2.33137e+01 6.20852e+01 -8.96364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35618e+04 -1.49156e+04 -1.23172e+05 3.09725e+04 -9.21994e+04 Temperature Pressure (bar) Constr. rmsd 3.03348e+02 -1.27486e+01 1.99135e-04 DD step 52794999 load imb.: force 1.4% Step Time Lambda 52795000 1055900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03991e+03 1.19128e+04 1.74990e+01 5.43257e+01 -8.94673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38317e+04 -1.49621e+04 -1.23237e+05 3.05706e+04 -9.26660e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -6.66192e+01 1.89515e-04 DD step 52799999 load imb.: force 2.0% Step Time Lambda 52800000 1056000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20808e+03 1.17213e+04 3.06261e+01 4.55314e+01 -8.93508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41660e+04 -1.50612e+04 -1.23572e+05 3.08997e+04 -9.26728e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 1.58748e+00 2.00054e-04 DD step 52804999 load imb.: force 2.5% Step Time Lambda 52805000 1056100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92387e+03 1.17285e+04 1.90941e+01 7.36188e+01 -8.94644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35978e+04 -1.50321e+04 -1.23349e+05 3.08184e+04 -9.25308e+04 Temperature Pressure (bar) Constr. rmsd 3.01839e+02 2.17243e+01 1.99699e-04 DD step 52809999 load imb.: force 2.2% Step Time Lambda 52810000 1056200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00313e+03 1.17468e+04 2.09161e+01 5.52914e+01 -8.96372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39010e+04 -1.49344e+04 -1.23647e+05 3.07045e+04 -9.29421e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -5.56925e+01 1.93191e-04 DD step 52814999 load imb.: force 1.5% Step Time Lambda 52815000 1056300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95122e+03 1.18845e+04 2.03379e+01 4.90813e+01 -8.93684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37787e+04 -1.49579e+04 -1.23200e+05 3.08845e+04 -9.23154e+04 Temperature Pressure (bar) Constr. rmsd 3.02487e+02 5.06001e+01 2.04031e-04 DD step 52819999 load imb.: force 2.0% Step Time Lambda 52820000 1056400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99022e+03 1.17453e+04 2.70054e+01 5.90843e+01 -8.97008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36927e+04 -1.49782e+04 -1.23550e+05 3.13929e+04 -9.21572e+04 Temperature Pressure (bar) Constr. rmsd 3.07466e+02 -7.74338e+01 2.00996e-04 DD step 52824999 load imb.: force 2.1% Step Time Lambda 52825000 1056500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06036e+03 1.20633e+04 1.43428e+01 8.38978e+01 -8.91208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40710e+04 -1.52311e+04 -1.23201e+05 3.03832e+04 -9.28178e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 -6.29414e+01 1.89919e-04 DD step 52829999 load imb.: force 3.0% Step Time Lambda 52830000 1056600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88973e+03 1.20857e+04 1.71366e+01 4.22660e+01 -8.95360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.51418e+04 -1.24076e+05 3.10251e+04 -9.30513e+04 Temperature Pressure (bar) Constr. rmsd 3.03863e+02 -1.71899e+01 2.06253e-04 DD step 52834999 load imb.: force 2.6% Step Time Lambda 52835000 1056700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95906e+03 1.17607e+04 1.80336e+01 6.97653e+01 -8.90798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34763e+04 -1.49125e+04 -1.22661e+05 3.10964e+04 -9.15645e+04 Temperature Pressure (bar) Constr. rmsd 3.04562e+02 -2.20853e+01 1.85821e-04 DD step 52839999 load imb.: force 2.5% Step Time Lambda 52840000 1056800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96247e+03 1.17367e+04 1.26736e+01 7.13431e+01 -8.94034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37466e+04 -1.48525e+04 -1.23219e+05 3.06009e+04 -9.26184e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 1.31749e+02 1.98728e-04 DD step 52844999 load imb.: force 4.0% Step Time Lambda 52845000 1056900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09014e+03 1.18191e+04 1.66668e+01 7.39276e+01 -8.92372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35630e+04 -1.48916e+04 -1.22692e+05 3.04458e+04 -9.22463e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 1.08317e+01 1.95978e-04 DD step 52849999 load imb.: force 2.9% Step Time Lambda 52850000 1057000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93432e+03 1.18583e+04 1.39351e+01 3.85210e+01 -8.93239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34747e+04 -1.49226e+04 -1.22876e+05 3.07176e+04 -9.21585e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 -8.61750e+01 1.95974e-04 DD step 52854999 load imb.: force 5.4% Step Time Lambda 52855000 1057100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87981e+03 1.20095e+04 2.06390e+01 3.71659e+01 -8.89241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42450e+04 -1.50338e+04 -1.23256e+05 3.05022e+04 -9.27536e+04 Temperature Pressure (bar) Constr. rmsd 2.98742e+02 1.03256e+02 1.93528e-04 DD step 52859999 load imb.: force 3.3% Step Time Lambda 52860000 1057200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03650e+03 1.19464e+04 2.19000e+01 6.71608e+01 -8.92735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39284e+04 -1.50101e+04 -1.23140e+05 3.07273e+04 -9.24127e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 1.59480e+00 2.17102e-04 DD step 52864999 load imb.: force 1.7% Step Time Lambda 52865000 1057300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03051e+03 1.21801e+04 1.06574e+01 5.59388e+01 -8.94771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49932e+04 -1.50723e+04 -1.24265e+05 3.09015e+04 -9.33640e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 1.24070e+00 2.01183e-04 DD step 52869999 load imb.: force 2.7% Step Time Lambda 52870000 1057400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96701e+03 1.18430e+04 1.00003e+01 4.62383e+01 -8.93165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35629e+04 -1.49290e+04 -1.22942e+05 3.08956e+04 -9.20466e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 4.42188e+01 1.98665e-04 DD step 52874999 load imb.: force 4.5% Step Time Lambda 52875000 1057500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11526e+03 1.19468e+04 1.55357e+01 6.37363e+01 -8.95754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38042e+04 -1.51680e+04 -1.23406e+05 2.98770e+04 -9.35294e+04 Temperature Pressure (bar) Constr. rmsd 2.92618e+02 -5.94692e+01 1.86975e-04 DD step 52879999 load imb.: force 3.2% Step Time Lambda 52880000 1057600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90803e+03 1.18036e+04 1.73386e+01 6.17075e+01 -8.92266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36663e+04 -1.48485e+04 -1.22951e+05 3.07958e+04 -9.21549e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 -2.18203e+01 1.94075e-04 DD step 52884999 load imb.: force 2.4% Step Time Lambda 52885000 1057700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12553e+03 1.19413e+04 2.62663e+01 6.33464e+01 -8.95563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41460e+04 -1.49655e+04 -1.23511e+05 3.02819e+04 -9.32295e+04 Temperature Pressure (bar) Constr. rmsd 2.96584e+02 4.05078e+01 2.04953e-04 Writing checkpoint, step 52886270 at Mon Mar 9 11:19:23 2015 DD step 52889999 load imb.: force 2.8% Step Time Lambda 52890000 1057800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.60253e+03 1.20185e+04 1.75088e+01 6.41118e+01 -8.90582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41142e+04 -1.48290e+04 -1.23299e+05 3.02335e+04 -9.30653e+04 Temperature Pressure (bar) Constr. rmsd 2.96111e+02 -7.60785e+01 1.94403e-04 DD step 52894999 load imb.: force 2.6% Step Time Lambda 52895000 1057900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13727e+03 1.19778e+04 2.12557e+01 6.29653e+01 -8.93940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41840e+04 -1.50286e+04 -1.23407e+05 3.03055e+04 -9.31018e+04 Temperature Pressure (bar) Constr. rmsd 2.96816e+02 4.53980e+01 1.92491e-04 DD step 52899999 load imb.: force 2.2% Step Time Lambda 52900000 1058000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99327e+03 1.18542e+04 2.07076e+01 6.47105e+01 -8.82289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41246e+04 -1.49806e+04 -1.22401e+05 2.99528e+04 -9.24484e+04 Temperature Pressure (bar) Constr. rmsd 2.93361e+02 -1.02990e+00 1.91193e-04 DD step 52904999 load imb.: force 2.9% Step Time Lambda 52905000 1058100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93562e+03 1.20756e+04 1.06861e+01 5.24780e+01 -8.97773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38350e+04 -1.50971e+04 -1.23635e+05 3.03322e+04 -9.33027e+04 Temperature Pressure (bar) Constr. rmsd 2.97077e+02 -8.09218e+01 2.06325e-04 DD step 52909999 load imb.: force 1.6% Step Time Lambda 52910000 1058200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00429e+03 1.18516e+04 1.23324e+01 4.01826e+01 -8.93852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.50816e+04 -1.23420e+05 3.06758e+04 -9.27437e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 -2.94548e+01 1.94613e-04 DD step 52914999 load imb.: force 3.1% Step Time Lambda 52915000 1058300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94812e+03 1.18043e+04 1.11380e+01 4.68030e+01 -8.95114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34758e+04 -1.49095e+04 -1.23086e+05 3.07654e+04 -9.23209e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 7.73777e+01 2.06438e-04 DD step 52919999 load imb.: force 3.0% Step Time Lambda 52920000 1058400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90375e+03 1.21904e+04 1.24251e+01 5.52834e+01 -8.92232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41369e+04 -1.52587e+04 -1.23457e+05 3.08269e+04 -9.26301e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 1.78596e+01 2.08395e-04 DD step 52924999 load imb.: force 2.1% Step Time Lambda 52925000 1058500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99822e+03 1.18155e+04 1.19925e+01 5.92212e+01 -8.96118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30168e+04 -1.49867e+04 -1.22730e+05 3.08087e+04 -9.19216e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -1.14357e+02 2.08656e-04 DD step 52929999 load imb.: force 2.2% Step Time Lambda 52930000 1058600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08157e+03 1.18701e+04 1.48172e+01 5.65611e+01 -8.95228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34702e+04 -1.49226e+04 -1.22893e+05 3.10125e+04 -9.18800e+04 Temperature Pressure (bar) Constr. rmsd 3.03740e+02 -8.57068e+01 2.05027e-04 DD step 52934999 load imb.: force 1.9% Step Time Lambda 52935000 1058700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01393e+03 1.19272e+04 2.06429e+01 4.94229e+01 -8.92019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39228e+04 -1.50181e+04 -1.23132e+05 3.05543e+04 -9.25772e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 -2.48480e+01 1.95221e-04 DD step 52939999 load imb.: force 1.7% Step Time Lambda 52940000 1058800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11610e+03 1.18635e+04 1.84741e+01 7.32676e+01 -8.93279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40509e+04 -1.50516e+04 -1.23359e+05 3.08065e+04 -9.25525e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 -1.86617e+01 1.95806e-04 DD step 52944999 load imb.: force 3.7% Step Time Lambda 52945000 1058900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00372e+03 1.18435e+04 1.49346e+01 7.73667e+01 -8.96011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35755e+04 -1.48400e+04 -1.23077e+05 3.01649e+04 -9.29121e+04 Temperature Pressure (bar) Constr. rmsd 2.95439e+02 1.31648e+01 1.94389e-04 DD step 52949999 load imb.: force 4.1% Step Time Lambda 52950000 1059000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99498e+03 1.19190e+04 2.30196e+01 7.30616e+01 -8.97279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36582e+04 -1.49224e+04 -1.23298e+05 3.08227e+04 -9.24757e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 3.91571e+00 2.00408e-04 DD step 52954999 load imb.: force 2.1% Step Time Lambda 52955000 1059100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92757e+03 1.19460e+04 5.81328e+00 5.60366e+01 -8.93521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41941e+04 -1.50696e+04 -1.23680e+05 3.13248e+04 -9.23556e+04 Temperature Pressure (bar) Constr. rmsd 3.06799e+02 3.40431e+01 1.94731e-04 DD step 52959999 load imb.: force 4.6% Step Time Lambda 52960000 1059200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06714e+03 1.20197e+04 1.72342e+01 7.43489e+01 -8.90430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39895e+04 -1.51312e+04 -1.22985e+05 3.04861e+04 -9.24992e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 -2.43111e+01 1.99727e-04 DD step 52964999 load imb.: force 3.4% Step Time Lambda 52965000 1059300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11370e+03 1.18449e+04 1.62438e+01 4.79762e+01 -8.96509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40424e+04 -1.51487e+04 -1.23819e+05 3.07370e+04 -9.30821e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 1.00850e+01 2.12063e-04 DD step 52969999 load imb.: force 2.2% Step Time Lambda 52970000 1059400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16960e+03 1.19333e+04 2.18082e+01 6.64160e+01 -8.90910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43400e+04 -1.49840e+04 -1.23224e+05 3.11005e+04 -9.21235e+04 Temperature Pressure (bar) Constr. rmsd 3.04602e+02 9.63644e+01 1.99890e-04 DD step 52974999 load imb.: force 2.8% Step Time Lambda 52975000 1059500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10236e+03 1.18376e+04 1.94981e+01 4.44040e+01 -8.96013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36409e+04 -1.51549e+04 -1.23393e+05 3.07510e+04 -9.26423e+04 Temperature Pressure (bar) Constr. rmsd 3.01178e+02 -3.58800e+01 1.99678e-04 DD step 52979999 load imb.: force 2.7% Step Time Lambda 52980000 1059600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28159e+03 1.19560e+04 2.04843e+01 6.48408e+01 -8.91876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37102e+04 -1.51526e+04 -1.22727e+05 3.10560e+04 -9.16714e+04 Temperature Pressure (bar) Constr. rmsd 3.04166e+02 -5.21826e+01 1.98988e-04 DD step 52984999 load imb.: force 2.5% Step Time Lambda 52985000 1059700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11550e+03 1.18892e+04 1.68761e+01 7.76717e+01 -8.98843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34135e+04 -1.48868e+04 -1.23085e+05 3.05271e+04 -9.25583e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 -2.02223e+01 1.84427e-04 DD step 52989999 load imb.: force 3.3% Step Time Lambda 52990000 1059800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16205e+03 1.17862e+04 2.03716e+01 6.62980e+01 -8.88644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39232e+04 -1.50104e+04 -1.22763e+05 3.06578e+04 -9.21052e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -3.20067e+01 2.01060e-04 DD step 52994999 load imb.: force 2.3% Step Time Lambda 52995000 1059900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82197e+03 1.16676e+04 1.81442e+01 8.42618e+01 -8.94737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34724e+04 -1.48259e+04 -1.23180e+05 3.07714e+04 -9.24087e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 -1.26407e+02 1.92586e-04 DD step 52999999 load imb.: force 1.2% Step Time Lambda 53000000 1060000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15854e+03 1.16950e+04 1.54760e+01 4.87471e+01 -8.94572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39284e+04 -1.49862e+04 -1.23454e+05 3.03322e+04 -9.31219e+04 Temperature Pressure (bar) Constr. rmsd 2.97077e+02 -4.01583e-01 2.00321e-04 DD step 53004999 load imb.: force 2.2% Step Time Lambda 53005000 1060100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95288e+03 1.18134e+04 1.10274e+01 6.91185e+01 -8.86267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39537e+04 -1.50130e+04 -1.22747e+05 3.07933e+04 -9.19536e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -1.15305e+01 2.00902e-04 DD step 53009999 load imb.: force 2.6% Step Time Lambda 53010000 1060200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18046e+03 1.19119e+04 1.52904e+01 4.54785e+01 -8.90378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42399e+04 -1.50607e+04 -1.23185e+05 3.05249e+04 -9.26604e+04 Temperature Pressure (bar) Constr. rmsd 2.98964e+02 1.89020e+01 1.92607e-04 DD step 53014999 load imb.: force 2.3% Step Time Lambda 53015000 1060300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98257e+03 1.19487e+04 1.10982e+01 6.38769e+01 -8.87625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38288e+04 -1.52003e+04 -1.22785e+05 3.04400e+04 -9.23454e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 7.42512e+01 1.86853e-04 DD step 53019999 load imb.: force 2.1% Step Time Lambda 53020000 1060400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19952e+03 1.19130e+04 2.18363e+01 3.63836e+01 -8.92370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48853e+04 -1.52082e+04 -1.24160e+05 3.07369e+04 -9.34228e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 -5.71254e+01 2.00501e-04 DD step 53024999 load imb.: force 3.0% Step Time Lambda 53025000 1060500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87050e+03 1.20357e+04 1.67487e+01 6.30271e+01 -8.92343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44723e+04 -1.50794e+04 -1.23800e+05 3.09007e+04 -9.28993e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 -5.75866e+01 1.99072e-04 DD step 53029999 load imb.: force 4.3% Step Time Lambda 53030000 1060600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03554e+03 1.18254e+04 1.32665e+01 5.34299e+01 -8.91905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37334e+04 -1.49549e+04 -1.22951e+05 3.06648e+04 -9.22863e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 -6.69366e+00 1.93206e-04 DD step 53034999 load imb.: force 3.8% Step Time Lambda 53035000 1060700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17705e+03 1.19743e+04 1.65812e+01 8.14469e+01 -8.87986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39392e+04 -1.50538e+04 -1.22542e+05 3.05905e+04 -9.19518e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 -2.85929e+01 1.97691e-04 DD step 53039999 load imb.: force 2.3% Step Time Lambda 53040000 1060800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05229e+03 1.17655e+04 1.74879e+01 6.96904e+01 -8.89944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41634e+04 -1.49146e+04 -1.23167e+05 3.07555e+04 -9.24120e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 8.57010e+00 1.95738e-04 DD step 53044999 load imb.: force 2.5% Step Time Lambda 53045000 1060900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15048e+03 1.17256e+04 1.28577e+01 4.71235e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34748e+04 -1.49160e+04 -1.22601e+05 3.08700e+04 -9.17312e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 -2.33771e+01 2.02342e-04 DD step 53049999 load imb.: force 2.9% Step Time Lambda 53050000 1061000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19526e+03 1.17914e+04 1.17590e+01 6.20395e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38086e+04 -1.49166e+04 -1.22981e+05 3.04825e+04 -9.24984e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 1.07767e+02 1.88518e-04 DD step 53054999 load imb.: force 2.1% Step Time Lambda 53055000 1061100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14680e+03 1.21625e+04 9.53741e+00 4.03123e+01 -8.92256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40948e+04 -1.51594e+04 -1.23121e+05 3.04793e+04 -9.26413e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 1.69469e+01 2.05173e-04 DD step 53059999 load imb.: force 2.3% Step Time Lambda 53060000 1061200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09105e+03 1.18169e+04 1.61890e+01 5.32650e+01 -8.93624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37699e+04 -1.50653e+04 -1.23220e+05 3.08198e+04 -9.24003e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 1.28273e+01 2.04360e-04 DD step 53064999 load imb.: force 2.7% Step Time Lambda 53065000 1061300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08896e+03 1.17924e+04 1.11054e+01 6.09564e+01 -8.95601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36972e+04 -1.49750e+04 -1.23279e+05 3.03931e+04 -9.28858e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 -1.08987e+02 1.88142e-04 DD step 53069999 load imb.: force 1.7% Step Time Lambda 53070000 1061400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16391e+03 1.19237e+04 2.30261e+01 5.22742e+01 -8.90440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43028e+04 -1.51263e+04 -1.23310e+05 3.01964e+04 -9.31138e+04 Temperature Pressure (bar) Constr. rmsd 2.95747e+02 5.03282e+01 1.89483e-04 DD step 53074999 load imb.: force 1.3% Step Time Lambda 53075000 1061500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06153e+03 1.18406e+04 1.30594e+01 6.50737e+01 -8.85217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41632e+04 -1.49267e+04 -1.22631e+05 3.02556e+04 -9.23758e+04 Temperature Pressure (bar) Constr. rmsd 2.96327e+02 2.42298e+01 1.92214e-04 DD step 53079999 load imb.: force 1.3% Step Time Lambda 53080000 1061600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16662e+03 1.19054e+04 9.17007e+00 4.71109e+01 -8.93797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39027e+04 -1.50700e+04 -1.23224e+05 3.04326e+04 -9.27915e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 3.68688e+01 2.06889e-04 DD step 53084999 load imb.: force 4.6% Step Time Lambda 53085000 1061700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25382e+03 1.20659e+04 2.21369e+01 6.97956e+01 -8.98878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36361e+04 -1.50462e+04 -1.23158e+05 3.04982e+04 -9.26602e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 3.39395e+01 1.99184e-04 Writing checkpoint, step 53085805 at Mon Mar 9 11:34:23 2015 DD step 53089999 load imb.: force 2.1% Step Time Lambda 53090000 1061800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91341e+03 1.19168e+04 3.29095e+01 4.44284e+01 -8.89124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40270e+04 -1.50088e+04 -1.23041e+05 3.11678e+04 -9.18729e+04 Temperature Pressure (bar) Constr. rmsd 3.05261e+02 1.56132e+01 1.96665e-04 DD step 53094999 load imb.: force 4.4% Step Time Lambda 53095000 1061900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94051e+03 1.17018e+04 2.44315e+01 6.50249e+01 -8.98295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29542e+04 -1.49497e+04 -1.23002e+05 3.07375e+04 -9.22642e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 -4.26169e+01 1.97664e-04 DD step 53099999 load imb.: force 2.6% Step Time Lambda 53100000 1062000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18837e+03 1.16388e+04 2.29812e+01 7.19538e+01 -8.93357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37122e+04 -1.49431e+04 -1.23069e+05 3.04644e+04 -9.26045e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 1.36220e+02 1.92083e-04 DD step 53104999 load imb.: force 1.3% Step Time Lambda 53105000 1062100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86057e+03 1.19032e+04 2.63023e+01 5.57718e+01 -8.91359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38053e+04 -1.50031e+04 -1.23098e+05 3.06434e+04 -9.24550e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 3.59057e+01 1.95181e-04 DD step 53109999 load imb.: force 3.1% Step Time Lambda 53110000 1062200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12534e+03 1.18651e+04 2.05016e+01 6.08888e+01 -8.95805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40594e+04 -1.49995e+04 -1.23568e+05 3.03186e+04 -9.32491e+04 Temperature Pressure (bar) Constr. rmsd 2.96943e+02 -4.02271e+00 1.92666e-04 DD step 53114999 load imb.: force 4.0% Step Time Lambda 53115000 1062300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89703e+03 1.21117e+04 1.33711e+01 5.87538e+01 -8.88335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40008e+04 -1.51180e+04 -1.22871e+05 3.04479e+04 -9.24235e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 2.61196e+01 1.95528e-04 DD step 53119999 load imb.: force 3.2% Step Time Lambda 53120000 1062400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92458e+03 1.18605e+04 7.10814e+00 8.36075e+01 -8.94584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39163e+04 -1.49228e+04 -1.23422e+05 3.04599e+04 -9.29618e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 -2.09013e+01 1.95721e-04 DD step 53124999 load imb.: force 3.8% Step Time Lambda 53125000 1062500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12522e+03 1.17991e+04 1.38922e+01 4.97588e+01 -8.96095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39983e+04 -1.50620e+04 -1.23682e+05 3.07653e+04 -9.29164e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 6.27895e+01 2.01722e-04 DD step 53129999 load imb.: force 3.6% Step Time Lambda 53130000 1062600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19521e+03 1.19256e+04 1.43680e+01 3.78119e+01 -8.94817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38116e+04 -1.51533e+04 -1.23274e+05 3.04066e+04 -9.28670e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 5.79279e+01 2.04800e-04 DD step 53134999 load imb.: force 19.8% Step Time Lambda 53135000 1062700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08429e+03 1.19132e+04 1.31416e+01 5.84294e+01 -8.94849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.49775e+04 -1.23881e+05 3.05881e+04 -9.32931e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 1.00282e+02 1.90520e-04 DD step 53139999 load imb.: force 17.9% Step Time Lambda 53140000 1062800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09547e+03 1.18675e+04 2.13707e+01 6.19321e+01 -8.95954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37950e+04 -1.49600e+04 -1.23304e+05 3.09204e+04 -9.23838e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 -9.00534e+00 2.01304e-04 DD step 53144999 load imb.: force 58.0% Step Time Lambda 53145000 1062900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14650e+03 1.17339e+04 1.67674e+01 7.54768e+01 -8.88826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39893e+04 -1.50464e+04 -1.22946e+05 3.06121e+04 -9.23336e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 -5.79100e+01 2.00543e-04 DD step 53149999 load imb.: force 6.6% Step Time Lambda 53150000 1063000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99528e+03 1.17595e+04 8.88123e+00 5.03849e+01 -8.94362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39524e+04 -1.49413e+04 -1.23516e+05 3.06702e+04 -9.28456e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 -8.96584e+01 1.94134e-04 DD step 53154999 load imb.: force 124.6% Step Time Lambda 53155000 1063100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93120e+03 1.19109e+04 1.48356e+01 4.70806e+01 -8.96063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39563e+04 -1.49705e+04 -1.23629e+05 3.11051e+04 -9.25239e+04 Temperature Pressure (bar) Constr. rmsd 3.04647e+02 -2.48086e+00 2.04632e-04 DD step 53159999 load imb.: force 11.7% Step Time Lambda 53160000 1063200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79946e+03 1.18683e+04 9.52723e+00 6.01885e+01 -8.95212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40421e+04 -1.48843e+04 -1.23710e+05 3.06773e+04 -9.30327e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 8.65116e+01 1.97756e-04 DD step 53164999 load imb.: force 2.0% Step Time Lambda 53165000 1063300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04331e+03 1.17924e+04 9.62660e+00 6.41254e+01 -8.91137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39588e+04 -1.50773e+04 -1.23240e+05 3.12951e+04 -9.19452e+04 Temperature Pressure (bar) Constr. rmsd 3.06508e+02 2.97814e+01 2.02766e-04 DD step 53169999 load imb.: force 17.1% Step Time Lambda 53170000 1063400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18640e+03 1.17487e+04 2.91033e+01 6.30612e+01 -8.96392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.50161e+04 -1.23474e+05 3.06726e+04 -9.28010e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 -5.52324e+01 1.95432e-04 DD step 53174999 load imb.: force 5.1% Step Time Lambda 53175000 1063500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05455e+03 1.16824e+04 2.60259e+01 6.25274e+01 -9.01620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32591e+04 -1.48359e+04 -1.23431e+05 3.04300e+04 -9.30015e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 2.79476e+01 1.80390e-04 DD step 53179999 load imb.: force 3.6% Step Time Lambda 53180000 1063600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07170e+03 1.18261e+04 1.99727e+01 7.17657e+01 -8.90875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42696e+04 -1.51022e+04 -1.23470e+05 3.08483e+04 -9.26215e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 6.19209e+01 1.89438e-04 DD step 53184999 load imb.: force 3.2% Step Time Lambda 53185000 1063700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97677e+03 1.19958e+04 1.86171e+01 7.94334e+01 -8.90634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44158e+04 -1.50785e+04 -1.23487e+05 3.06552e+04 -9.28319e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 4.73425e+01 1.95444e-04 DD step 53189999 load imb.: force 4.8% Step Time Lambda 53190000 1063800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16861e+03 1.18101e+04 3.34508e+01 5.08882e+01 -8.97663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43059e+04 -1.50770e+04 -1.24086e+05 3.00639e+04 -9.40223e+04 Temperature Pressure (bar) Constr. rmsd 2.94449e+02 -6.41821e+01 1.92822e-04 DD step 53194999 load imb.: force 4.0% Step Time Lambda 53195000 1063900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11509e+03 1.18069e+04 1.90724e+01 5.45538e+01 -8.90444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43049e+04 -1.50818e+04 -1.23435e+05 3.09362e+04 -9.24992e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 9.54975e+01 1.88322e-04 DD step 53199999 load imb.: force 3.0% Step Time Lambda 53200000 1064000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01092e+03 1.17976e+04 1.60014e+01 8.41169e+01 -8.93326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.50116e+04 -1.23363e+05 3.07018e+04 -9.26609e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 2.04687e+01 1.92846e-04 DD step 53204999 load imb.: force 2.2% Step Time Lambda 53205000 1064100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04250e+03 1.18304e+04 2.72444e+01 7.15655e+01 -8.92983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48910e+04 -1.50186e+04 -1.24236e+05 3.01707e+04 -9.40655e+04 Temperature Pressure (bar) Constr. rmsd 2.95495e+02 1.09345e+02 1.98141e-04 DD step 53209999 load imb.: force 4.7% Step Time Lambda 53210000 1064200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12553e+03 1.19105e+04 1.70566e+01 6.34150e+01 -8.96017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41774e+04 -1.51856e+04 -1.23848e+05 3.07998e+04 -9.30484e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 -1.46091e+00 1.94648e-04 DD step 53214999 load imb.: force 2.9% Step Time Lambda 53215000 1064300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06332e+03 1.17131e+04 2.99379e+01 5.42464e+01 -8.96497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36050e+04 -1.49341e+04 -1.23328e+05 3.08763e+04 -9.24520e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 8.99308e+01 1.94010e-04 DD step 53219999 load imb.: force 2.1% Step Time Lambda 53220000 1064400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04093e+03 1.18359e+04 1.68685e+01 5.91345e+01 -8.94218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.50983e+04 -1.23774e+05 3.04857e+04 -9.32879e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 8.37419e+00 1.86700e-04 DD step 53224999 load imb.: force 2.0% Step Time Lambda 53225000 1064500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22417e+03 1.19885e+04 2.28257e+01 8.19283e+01 -8.90129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44438e+04 -1.50991e+04 -1.23238e+05 3.08499e+04 -9.23885e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 -3.93856e+00 1.97263e-04 DD step 53229999 load imb.: force 1.7% Step Time Lambda 53230000 1064600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21595e+03 1.17446e+04 2.41963e+01 4.66604e+01 -8.88708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33089e+04 -1.50335e+04 -1.22182e+05 3.10376e+04 -9.11441e+04 Temperature Pressure (bar) Constr. rmsd 3.03985e+02 4.97899e+01 1.88566e-04 DD step 53234999 load imb.: force 3.8% Step Time Lambda 53235000 1064700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87017e+03 1.17600e+04 1.79501e+01 4.76267e+01 -8.89675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34087e+04 -1.49521e+04 -1.22633e+05 3.07715e+04 -9.18611e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 -1.21172e+01 1.93699e-04 DD step 53239999 load imb.: force 2.4% Step Time Lambda 53240000 1064800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20159e+03 1.18589e+04 1.70438e+01 4.88199e+01 -8.91141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34186e+04 -1.49989e+04 -1.22405e+05 3.10438e+04 -9.13615e+04 Temperature Pressure (bar) Constr. rmsd 3.04046e+02 -6.65357e+01 2.02291e-04 DD step 53244999 load imb.: force 2.8% Step Time Lambda 53245000 1064900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11910e+03 1.18519e+04 2.10094e+01 5.61859e+01 -8.92814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39312e+04 -1.49348e+04 -1.23099e+05 3.11952e+04 -9.19041e+04 Temperature Pressure (bar) Constr. rmsd 3.05529e+02 5.98696e+01 1.99004e-04 DD step 53249999 load imb.: force 1.7% Step Time Lambda 53250000 1065000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00838e+03 1.18986e+04 2.75572e+01 6.60829e+01 -8.88631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41474e+04 -1.50159e+04 -1.23026e+05 3.10918e+04 -9.19341e+04 Temperature Pressure (bar) Constr. rmsd 3.04516e+02 -5.27113e+01 1.97498e-04 Writing checkpoint, step 53252720 at Mon Mar 9 11:49:23 2015 DD step 53254999 load imb.: force 2.9% Step Time Lambda 53255000 1065100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02087e+03 1.18494e+04 1.93521e+01 5.74561e+01 -8.92816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40602e+04 -1.50528e+04 -1.23448e+05 3.08340e+04 -9.26135e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 -5.01243e+01 2.01318e-04 DD step 53259999 load imb.: force 3.9% Step Time Lambda 53260000 1065200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11371e+03 1.19141e+04 1.10968e+01 7.27053e+01 -8.99886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.50632e+04 -1.23825e+05 3.04603e+04 -9.33649e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 -3.37729e+01 1.98333e-04 DD step 53264999 load imb.: force 3.0% Step Time Lambda 53265000 1065300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18613e+03 1.20970e+04 1.79844e+01 4.88897e+01 -8.97041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44203e+04 -1.50932e+04 -1.23868e+05 3.10226e+04 -9.28451e+04 Temperature Pressure (bar) Constr. rmsd 3.03838e+02 4.92391e+01 2.09626e-04 DD step 53269999 load imb.: force 2.7% Step Time Lambda 53270000 1065400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84606e+03 1.19946e+04 2.04100e+01 5.58212e+01 -8.90719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.49022e+04 -1.23533e+05 3.05069e+04 -9.30263e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 -7.99788e+00 1.92011e-04 DD step 53274999 load imb.: force 2.5% Step Time Lambda 53275000 1065500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04550e+03 1.19149e+04 1.76386e+01 6.17598e+01 -8.92821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38068e+04 -1.49792e+04 -1.23028e+05 3.03623e+04 -9.26661e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 -6.43608e+01 1.98455e-04 DD step 53279999 load imb.: force 3.1% Step Time Lambda 53280000 1065600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12764e+03 1.20539e+04 1.81148e+01 6.31482e+01 -8.91202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.52279e+04 -1.23569e+05 3.08614e+04 -9.27080e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 7.45623e+01 2.09517e-04 DD step 53284999 load imb.: force 2.4% Step Time Lambda 53285000 1065700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09591e+03 1.21424e+04 1.03487e+01 8.39296e+01 -8.96948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44031e+04 -1.52582e+04 -1.24024e+05 3.04098e+04 -9.36137e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 -2.82072e+01 1.84559e-04 DD step 53289999 load imb.: force 1.2% Step Time Lambda 53290000 1065800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06346e+03 1.18430e+04 1.29840e+01 7.19568e+01 -8.92863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38122e+04 -1.49749e+04 -1.23082e+05 3.07965e+04 -9.22855e+04 Temperature Pressure (bar) Constr. rmsd 3.01624e+02 9.53151e+01 1.98945e-04 DD step 53294999 load imb.: force 4.0% Step Time Lambda 53295000 1065900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09352e+03 1.19251e+04 1.14990e+01 4.41243e+01 -8.91827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38237e+04 -1.51327e+04 -1.23065e+05 3.09760e+04 -9.20888e+04 Temperature Pressure (bar) Constr. rmsd 3.03382e+02 3.97571e+01 2.00828e-04 DD step 53299999 load imb.: force 3.8% Step Time Lambda 53300000 1066000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28550e+03 1.20382e+04 2.92971e+01 6.26700e+01 -8.89576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36957e+04 -1.50566e+04 -1.22294e+05 3.01681e+04 -9.21261e+04 Temperature Pressure (bar) Constr. rmsd 2.95470e+02 1.24081e+01 1.88622e-04 DD step 53304999 load imb.: force 2.5% Step Time Lambda 53305000 1066100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87438e+03 1.19457e+04 1.15266e+01 5.40077e+01 -8.92168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37327e+04 -1.49740e+04 -1.23038e+05 3.02307e+04 -9.28071e+04 Temperature Pressure (bar) Constr. rmsd 2.96083e+02 -7.20702e+01 1.97533e-04 DD step 53309999 load imb.: force 3.4% Step Time Lambda 53310000 1066200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11108e+03 1.18175e+04 1.36866e+01 8.80294e+01 -8.89085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40588e+04 -1.50625e+04 -1.22999e+05 3.09060e+04 -9.20935e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 1.32651e+02 2.01185e-04 DD step 53314999 load imb.: force 2.5% Step Time Lambda 53315000 1066300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20046e+03 1.20509e+04 2.25320e+01 6.30205e+01 -8.92908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41681e+04 -1.51372e+04 -1.23259e+05 3.02477e+04 -9.30115e+04 Temperature Pressure (bar) Constr. rmsd 2.96250e+02 -2.02958e+01 1.89599e-04 DD step 53319999 load imb.: force 4.7% Step Time Lambda 53320000 1066400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96420e+03 1.19675e+04 1.05492e+01 5.46445e+01 -8.97533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37794e+04 -1.51183e+04 -1.23654e+05 3.09964e+04 -9.26578e+04 Temperature Pressure (bar) Constr. rmsd 3.03582e+02 5.54066e+00 2.02441e-04 DD step 53324999 load imb.: force 3.1% Step Time Lambda 53325000 1066500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11201e+03 1.19751e+04 9.96531e+00 4.71535e+01 -8.94508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34991e+04 -1.50203e+04 -1.22826e+05 3.07093e+04 -9.21167e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 2.36382e+01 2.05732e-04 DD step 53329999 load imb.: force 2.0% Step Time Lambda 53330000 1066600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08863e+03 1.19256e+04 1.66583e+01 3.66821e+01 -8.95885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39896e+04 -1.50340e+04 -1.23544e+05 3.04450e+04 -9.30994e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 -1.44253e+01 2.04773e-04 DD step 53334999 load imb.: force 2.6% Step Time Lambda 53335000 1066700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04049e+03 1.19680e+04 1.97930e+01 5.07021e+01 -8.91810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44612e+04 -1.51183e+04 -1.23681e+05 3.05160e+04 -9.31655e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -3.66849e+01 1.90899e-04 DD step 53339999 load imb.: force 3.3% Step Time Lambda 53340000 1066800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97733e+03 1.19988e+04 1.98998e+01 4.73914e+01 -8.89176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39028e+04 -1.50498e+04 -1.22827e+05 3.05006e+04 -9.23262e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 -5.47051e+01 1.98793e-04 DD step 53344999 load imb.: force 5.1% Step Time Lambda 53345000 1066900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03324e+03 1.19868e+04 8.79119e+00 4.00549e+01 -8.89493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43612e+04 -1.49810e+04 -1.23223e+05 3.06661e+04 -9.25565e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 5.84845e+01 2.00572e-04 DD step 53349999 load imb.: force 3.8% Step Time Lambda 53350000 1067000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94118e+03 1.18182e+04 7.94802e+00 5.32664e+01 -8.95964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42684e+04 -1.49183e+04 -1.23963e+05 3.07591e+04 -9.32035e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 -2.60355e+01 2.08948e-04 DD step 53354999 load imb.: force 2.5% Step Time Lambda 53355000 1067100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92856e+03 1.20122e+04 1.18340e+01 5.76611e+01 -8.89775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41993e+04 -1.51199e+04 -1.23286e+05 3.07937e+04 -9.24926e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 -1.23325e+02 1.98596e-04 DD step 53359999 load imb.: force 2.3% Step Time Lambda 53360000 1067200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95839e+03 1.19104e+04 1.25515e+01 8.81161e+01 -8.87722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46134e+04 -1.50440e+04 -1.23460e+05 3.07092e+04 -9.27509e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 6.48240e+01 1.94720e-04 DD step 53364999 load imb.: force 3.2% Step Time Lambda 53365000 1067300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01973e+03 1.18361e+04 1.43323e+01 6.61826e+01 -8.91159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35006e+04 -1.49481e+04 -1.22628e+05 3.03123e+04 -9.23159e+04 Temperature Pressure (bar) Constr. rmsd 2.96882e+02 -5.92704e+01 1.96685e-04 DD step 53369999 load imb.: force 2.0% Step Time Lambda 53370000 1067400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99395e+03 1.19831e+04 1.26331e+01 5.83646e+01 -8.92296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36387e+04 -1.48795e+04 -1.22700e+05 3.06315e+04 -9.20682e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -1.63079e+01 1.85932e-04 DD step 53374999 load imb.: force 1.8% Step Time Lambda 53375000 1067500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96277e+03 1.19534e+04 1.32048e+01 5.81826e+01 -8.90555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44049e+04 -1.50423e+04 -1.23515e+05 3.07491e+04 -9.27660e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 2.55827e+01 1.91289e-04 DD step 53379999 load imb.: force 2.8% Step Time Lambda 53380000 1067600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97794e+03 1.19885e+04 1.93819e+01 7.19427e+01 -8.92879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35780e+04 -1.50253e+04 -1.22833e+05 3.06753e+04 -9.21581e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 4.11304e+01 1.90643e-04 DD step 53384999 load imb.: force 2.1% Step Time Lambda 53385000 1067700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11526e+03 1.19784e+04 1.32258e+01 5.72642e+01 -8.92508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44257e+04 -1.51814e+04 -1.23694e+05 3.10918e+04 -9.26020e+04 Temperature Pressure (bar) Constr. rmsd 3.04516e+02 1.55081e+02 2.09783e-04 DD step 53389999 load imb.: force 2.5% Step Time Lambda 53390000 1067800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05890e+03 1.18622e+04 1.59541e+01 5.20426e+01 -8.92461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32197e+04 -1.48305e+04 -1.22307e+05 3.03138e+04 -9.19934e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 -4.03010e+01 1.99189e-04 DD step 53394999 load imb.: force 3.0% Step Time Lambda 53395000 1067900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05240e+03 1.19793e+04 1.77598e+01 6.98048e+01 -8.95110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45449e+04 -1.49602e+04 -1.23897e+05 3.07050e+04 -9.31919e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 -2.02408e+01 2.07825e-04 DD step 53399999 load imb.: force 4.3% Step Time Lambda 53400000 1068000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06541e+03 1.18496e+04 1.73678e+01 5.56090e+01 -8.94479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38927e+04 -1.50808e+04 -1.23434e+05 3.09152e+04 -9.25183e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 -8.10053e+01 2.02719e-04 DD step 53404999 load imb.: force 4.7% Step Time Lambda 53405000 1068100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98391e+03 1.18724e+04 1.28741e+01 9.14418e+01 -8.90224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41602e+04 -1.50721e+04 -1.23294e+05 3.07821e+04 -9.25119e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 6.76294e+01 1.99592e-04 DD step 53409999 load imb.: force 2.1% Step Time Lambda 53410000 1068200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22330e+03 1.17413e+04 1.85274e+01 5.29731e+01 -8.96636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35806e+04 -1.49326e+04 -1.23141e+05 3.07798e+04 -9.23610e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 -5.47285e+01 1.94485e-04 DD step 53414999 load imb.: force 1.1% Step Time Lambda 53415000 1068300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99858e+03 1.18752e+04 1.56981e+01 8.02061e+01 -8.88263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41596e+04 -1.50859e+04 -1.23102e+05 3.05576e+04 -9.25446e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 7.85259e+01 2.04054e-04 DD step 53419999 load imb.: force 3.6% Step Time Lambda 53420000 1068400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95608e+03 1.19286e+04 3.77028e+01 5.67434e+01 -8.92036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43302e+04 -1.51212e+04 -1.23676e+05 3.07659e+04 -9.29101e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 7.13624e+01 1.93438e-04 DD step 53424999 load imb.: force 2.7% Step Time Lambda 53425000 1068500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90125e+03 1.18831e+04 8.59503e+00 3.67550e+01 -8.87897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46871e+04 -1.51184e+04 -1.23766e+05 3.04685e+04 -9.32970e+04 Temperature Pressure (bar) Constr. rmsd 2.98412e+02 1.66268e+01 2.01410e-04 DD step 53429999 load imb.: force 2.5% Step Time Lambda 53430000 1068600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96490e+03 1.17577e+04 1.37158e+01 6.01273e+01 -8.91515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39013e+04 -1.50022e+04 -1.23259e+05 3.06710e+04 -9.25876e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 7.38804e+01 1.96085e-04 DD step 53434999 load imb.: force 1.4% Step Time Lambda 53435000 1068700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99157e+03 1.20000e+04 1.48042e+01 7.06556e+01 -8.92568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.51390e+04 -1.23225e+05 3.08202e+04 -9.24046e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 3.41453e+01 2.02568e-04 DD step 53439999 load imb.: force 1.5% Step Time Lambda 53440000 1068800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08705e+03 1.17892e+04 1.88810e+01 6.77536e+01 -8.91339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44012e+04 -1.50670e+04 -1.23639e+05 3.07911e+04 -9.28481e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 6.85636e+01 1.92604e-04 DD step 53444999 load imb.: force 3.1% Step Time Lambda 53445000 1068900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23055e+03 1.17105e+04 2.57380e+01 8.68752e+01 -8.99015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32774e+04 -1.49701e+04 -1.23095e+05 3.10605e+04 -9.20349e+04 Temperature Pressure (bar) Constr. rmsd 3.04210e+02 -1.70061e+01 1.95500e-04 DD step 53449999 load imb.: force 3.3% Step Time Lambda 53450000 1069000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11197e+03 1.18495e+04 1.29923e+01 3.25093e+01 -8.99930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39566e+04 -1.49342e+04 -1.23877e+05 3.08535e+04 -9.30232e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 1.19907e+02 1.91125e-04 Writing checkpoint, step 53452080 at Mon Mar 9 12:04:23 2015 DD step 53454999 load imb.: force 5.0% Step Time Lambda 53455000 1069100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88835e+03 1.17765e+04 1.43598e+01 5.23573e+01 -8.94257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35214e+04 -1.48635e+04 -1.23079e+05 3.05588e+04 -9.25202e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 -2.33415e+01 2.01400e-04 DD step 53459999 load imb.: force 2.1% Step Time Lambda 53460000 1069200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15000e+03 1.17187e+04 1.71889e+01 4.50286e+01 -8.93062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41057e+04 -1.50305e+04 -1.23512e+05 3.05475e+04 -9.29640e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 5.20384e+01 2.02321e-04 DD step 53464999 load imb.: force 2.8% Step Time Lambda 53465000 1069300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07425e+03 1.17762e+04 1.22945e+01 5.42482e+01 -8.94933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39160e+04 -1.50517e+04 -1.23544e+05 3.06663e+04 -9.28777e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -3.37889e+01 2.06194e-04 DD step 53469999 load imb.: force 2.0% Step Time Lambda 53470000 1069400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14692e+03 1.20014e+04 1.44791e+01 5.22888e+01 -8.93167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38591e+04 -1.51670e+04 -1.23128e+05 3.06832e+04 -9.24445e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 -4.51141e+01 1.98275e-04 DD step 53474999 load imb.: force 2.3% Step Time Lambda 53475000 1069500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09373e+03 1.19866e+04 1.78356e+01 4.13839e+01 -8.96119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40020e+04 -1.50775e+04 -1.23552e+05 3.06299e+04 -9.29220e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 9.30623e+00 2.01709e-04 DD step 53479999 load imb.: force 5.5% Step Time Lambda 53480000 1069600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17084e+03 1.21090e+04 1.29473e+01 5.61446e+01 -8.98159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40478e+04 -1.50788e+04 -1.23594e+05 3.09388e+04 -9.26548e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 -4.79231e+01 1.79770e-04 DD step 53484999 load imb.: force 2.6% Step Time Lambda 53485000 1069700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93809e+03 1.19655e+04 1.86747e+01 5.85122e+01 -8.95136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40077e+04 -1.49695e+04 -1.23510e+05 3.05393e+04 -9.29707e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 -4.63566e+00 1.98134e-04 DD step 53489999 load imb.: force 2.6% Step Time Lambda 53490000 1069800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06205e+03 1.19143e+04 1.96805e+01 6.11285e+01 -8.94143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42236e+04 -1.49253e+04 -1.23506e+05 3.07861e+04 -9.27200e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 2.52541e+01 1.96021e-04 DD step 53494999 load imb.: force 1.5% Step Time Lambda 53495000 1069900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94811e+03 1.18949e+04 1.49547e+01 9.29807e+01 -9.00844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36673e+04 -1.49942e+04 -1.23795e+05 3.04002e+04 -9.33947e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 -6.71885e+01 2.06122e-04 DD step 53499999 load imb.: force 2.5% Step Time Lambda 53500000 1070000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84496e+03 1.16952e+04 1.29011e+01 4.15824e+01 -8.93658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35916e+04 -1.49237e+04 -1.23286e+05 3.11790e+04 -9.21074e+04 Temperature Pressure (bar) Constr. rmsd 3.05371e+02 -2.67505e+01 1.94216e-04 DD step 53504999 load imb.: force 2.4% Step Time Lambda 53505000 1070100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88862e+03 1.16746e+04 1.39157e+01 4.71628e+01 -8.92594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34250e+04 -1.48419e+04 -1.22902e+05 3.02269e+04 -9.26752e+04 Temperature Pressure (bar) Constr. rmsd 2.96045e+02 1.73444e+00 1.93904e-04 DD step 53509999 load imb.: force 2.5% Step Time Lambda 53510000 1070200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95235e+03 1.19753e+04 4.90982e+00 6.91692e+01 -8.93761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40021e+04 -1.50415e+04 -1.23418e+05 3.10760e+04 -9.23421e+04 Temperature Pressure (bar) Constr. rmsd 3.04361e+02 6.20853e+01 2.10292e-04 DD step 53514999 load imb.: force 2.9% Step Time Lambda 53515000 1070300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01092e+03 1.19047e+04 1.98330e+01 6.95469e+01 -8.88268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41869e+04 -1.50822e+04 -1.23091e+05 3.02522e+04 -9.28388e+04 Temperature Pressure (bar) Constr. rmsd 2.96293e+02 9.16758e-01 2.12964e-04 DD step 53519999 load imb.: force 3.2% Step Time Lambda 53520000 1070400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04196e+03 1.18669e+04 1.71096e+01 6.27054e+01 -8.89917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41051e+04 -1.50233e+04 -1.23131e+05 3.06593e+04 -9.24721e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 7.98616e+01 1.89579e-04 DD step 53524999 load imb.: force 3.9% Step Time Lambda 53525000 1070500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86788e+03 1.19203e+04 1.83342e+01 5.74425e+01 -8.87141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44204e+04 -1.52066e+04 -1.23477e+05 3.05352e+04 -9.29418e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -1.52377e+01 1.85775e-04 DD step 53529999 load imb.: force 3.6% Step Time Lambda 53530000 1070600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18403e+03 1.19163e+04 2.01924e+01 7.49885e+01 -9.01420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38364e+04 -1.51620e+04 -1.23945e+05 3.05139e+04 -9.34311e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 2.03738e+01 1.99914e-04 DD step 53534999 load imb.: force 4.0% Step Time Lambda 53535000 1070700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15498e+03 1.19377e+04 2.54334e+01 3.64726e+01 -9.00621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35227e+04 -1.49860e+04 -1.23416e+05 3.09169e+04 -9.24992e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 -4.88087e+01 2.09457e-04 DD step 53539999 load imb.: force 4.2% Step Time Lambda 53540000 1070800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96432e+03 1.19360e+04 1.32399e+01 7.39472e+01 -8.93461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37918e+04 -1.49827e+04 -1.23133e+05 3.07366e+04 -9.23964e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -2.39613e+01 1.98366e-04 DD step 53544999 load imb.: force 2.8% Step Time Lambda 53545000 1070900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03548e+03 1.16882e+04 2.80699e+01 6.29869e+01 -8.93634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36205e+04 -1.49496e+04 -1.23119e+05 3.06621e+04 -9.24568e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 -1.42431e+01 1.96061e-04 DD step 53549999 load imb.: force 2.5% Step Time Lambda 53550000 1071000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17984e+03 1.19045e+04 1.11827e+01 5.36617e+01 -8.91460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47723e+04 -1.51465e+04 -1.23916e+05 3.06175e+04 -9.32981e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 3.06545e+01 1.85174e-04 DD step 53554999 load imb.: force 2.2% Step Time Lambda 53555000 1071100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15758e+03 1.18354e+04 9.93812e+00 6.23704e+01 -8.92825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34124e+04 -1.49266e+04 -1.22556e+05 3.08505e+04 -9.17057e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -8.19908e+01 2.11158e-04 DD step 53559999 load imb.: force 2.1% Step Time Lambda 53560000 1071200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01881e+03 1.18526e+04 2.85820e+01 5.54224e+01 -8.92181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40935e+04 -1.48730e+04 -1.23229e+05 3.04543e+04 -9.27748e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 1.43825e+01 2.04881e-04 DD step 53564999 load imb.: force 2.1% Step Time Lambda 53565000 1071300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08168e+03 1.17937e+04 2.08886e+01 5.02598e+01 -8.90393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40898e+04 -1.50287e+04 -1.23211e+05 3.03185e+04 -9.28927e+04 Temperature Pressure (bar) Constr. rmsd 2.96942e+02 -1.14233e+02 1.98457e-04 DD step 53569999 load imb.: force 3.7% Step Time Lambda 53570000 1071400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15196e+03 1.18597e+04 1.49885e+01 5.28582e+01 -8.91454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40752e+04 -1.51228e+04 -1.23264e+05 3.08605e+04 -9.24033e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 -5.76997e+01 2.00952e-04 DD step 53574999 load imb.: force 1.6% Step Time Lambda 53575000 1071500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15221e+03 1.18151e+04 1.54977e+01 4.50527e+01 -8.92961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39908e+04 -1.50019e+04 -1.23261e+05 3.03146e+04 -9.29463e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 -7.56812e+01 1.93676e-04 DD step 53579999 load imb.: force 2.8% Step Time Lambda 53580000 1071600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04965e+03 1.22194e+04 1.92566e+01 8.19150e+01 -8.87219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45195e+04 -1.52517e+04 -1.23123e+05 3.06756e+04 -9.24472e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 7.75357e+01 1.95612e-04 DD step 53584999 load imb.: force 2.7% Step Time Lambda 53585000 1071700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99268e+03 1.21806e+04 2.21452e+01 6.10552e+01 -8.84702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.51428e+04 -1.23196e+05 3.11828e+04 -9.20134e+04 Temperature Pressure (bar) Constr. rmsd 3.05407e+02 1.03356e+02 2.01607e-04 DD step 53589999 load imb.: force 3.4% Step Time Lambda 53590000 1071800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88765e+03 1.17659e+04 5.69017e+00 6.75777e+01 -8.93158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37161e+04 -1.49650e+04 -1.23270e+05 3.07216e+04 -9.25485e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 4.97302e+00 1.97357e-04 DD step 53594999 load imb.: force 2.8% Step Time Lambda 53595000 1071900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10395e+03 1.21093e+04 1.75770e+01 4.23658e+01 -8.99695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41148e+04 -1.51005e+04 -1.23912e+05 3.05926e+04 -9.33190e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 -7.29887e+00 1.86246e-04 DD step 53599999 load imb.: force 3.6% Step Time Lambda 53600000 1072000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09968e+03 1.17513e+04 1.04220e+01 7.46861e+01 -8.93004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41298e+04 -1.50235e+04 -1.23518e+05 3.00291e+04 -9.34885e+04 Temperature Pressure (bar) Constr. rmsd 2.94108e+02 7.31987e+01 1.97768e-04 DD step 53604999 load imb.: force 2.0% Step Time Lambda 53605000 1072100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14777e+03 1.18569e+04 2.15433e+01 5.41168e+01 -8.90736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43249e+04 -1.50857e+04 -1.23404e+05 3.05984e+04 -9.28055e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 9.47308e+01 2.08408e-04 DD step 53609999 load imb.: force 2.5% Step Time Lambda 53610000 1072200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16775e+03 1.18839e+04 2.39166e+01 6.22466e+01 -8.94814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41504e+04 -1.49966e+04 -1.23491e+05 3.01792e+04 -9.33113e+04 Temperature Pressure (bar) Constr. rmsd 2.95579e+02 5.49077e+01 1.95841e-04 DD step 53614999 load imb.: force 2.6% Step Time Lambda 53615000 1072300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07980e+03 1.18723e+04 1.49259e+01 5.34113e+01 -8.89964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40753e+04 -1.50332e+04 -1.23084e+05 3.03632e+04 -9.27212e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 5.06439e+01 1.94048e-04 DD step 53619999 load imb.: force 4.0% Step Time Lambda 53620000 1072400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16375e+03 1.17384e+04 2.61188e+01 3.93616e+01 -8.95439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32271e+04 -1.49363e+04 -1.22740e+05 2.99762e+04 -9.27635e+04 Temperature Pressure (bar) Constr. rmsd 2.93590e+02 -1.18169e+02 1.84369e-04 DD step 53624999 load imb.: force 1.0% Step Time Lambda 53625000 1072500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06786e+03 1.18400e+04 4.14006e+01 4.95921e+01 -8.93376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40263e+04 -1.50485e+04 -1.23413e+05 3.03705e+04 -9.30430e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 -8.54353e+01 1.95477e-04 DD step 53629999 load imb.: force 2.4% Step Time Lambda 53630000 1072600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05403e+03 1.18899e+04 1.07259e+01 6.60194e+01 -8.94104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39787e+04 -1.49795e+04 -1.23348e+05 3.04505e+04 -9.28973e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 6.92162e+00 2.02826e-04 DD step 53634999 load imb.: force 2.4% Step Time Lambda 53635000 1072700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23458e+03 1.20915e+04 2.94754e+01 5.58425e+01 -8.90399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43589e+04 -1.51344e+04 -1.23122e+05 3.06495e+04 -9.24723e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 -9.42290e+01 1.93830e-04 DD step 53639999 load imb.: force 3.2% Step Time Lambda 53640000 1072800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98882e+03 1.19038e+04 1.58785e+01 7.53776e+01 -8.93207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.49723e+04 -1.23170e+05 3.08335e+04 -9.23368e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 -7.78500e+01 1.87911e-04 DD step 53644999 load imb.: force 4.2% Step Time Lambda 53645000 1072900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08582e+03 1.19150e+04 1.34294e+01 6.16065e+01 -8.94548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31988e+04 -1.49963e+04 -1.22574e+05 3.03817e+04 -9.21923e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 -9.84627e+00 1.91374e-04 DD step 53649999 load imb.: force 1.2% Step Time Lambda 53650000 1073000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17295e+03 1.19446e+04 1.33726e+01 4.96890e+01 -8.95199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38844e+04 -1.51500e+04 -1.23374e+05 3.02661e+04 -9.31076e+04 Temperature Pressure (bar) Constr. rmsd 2.96429e+02 -8.02223e+01 1.94926e-04 Writing checkpoint, step 53651480 at Mon Mar 9 12:19:23 2015 DD step 53654999 load imb.: force 2.2% Step Time Lambda 53655000 1073100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96183e+03 1.20725e+04 4.10103e+01 5.48269e+01 -8.91534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45667e+04 -1.50252e+04 -1.23615e+05 3.03431e+04 -9.32719e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 1.87644e+02 2.04049e-04 DD step 53659999 load imb.: force 3.9% Step Time Lambda 53660000 1073200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01204e+03 1.20661e+04 3.60594e+01 7.52800e+01 -8.91087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40107e+04 -1.50162e+04 -1.22946e+05 3.11738e+04 -9.17724e+04 Temperature Pressure (bar) Constr. rmsd 3.05320e+02 -1.71205e+01 1.98078e-04 DD step 53664999 load imb.: force 1.8% Step Time Lambda 53665000 1073300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18158e+03 1.18204e+04 2.44174e+01 7.79302e+01 -8.95267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38379e+04 -1.50176e+04 -1.23278e+05 3.09583e+04 -9.23195e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 6.98255e+01 2.02058e-04 DD step 53669999 load imb.: force 1.5% Step Time Lambda 53670000 1073400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22411e+03 1.17760e+04 1.64377e+01 7.12045e+01 -8.94583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33087e+04 -1.49524e+04 -1.22632e+05 3.07164e+04 -9.19154e+04 Temperature Pressure (bar) Constr. rmsd 3.00839e+02 -5.49129e+00 1.98422e-04 DD step 53674999 load imb.: force 2.3% Step Time Lambda 53675000 1073500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07513e+03 1.17787e+04 2.59697e+01 5.60694e+01 -8.97243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39423e+04 -1.49320e+04 -1.23663e+05 3.07116e+04 -9.29511e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 1.96359e+01 2.09678e-04 DD step 53679999 load imb.: force 2.6% Step Time Lambda 53680000 1073600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23487e+03 1.20646e+04 1.69231e+01 5.30819e+01 -8.97348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39660e+04 -1.50912e+04 -1.23422e+05 3.05285e+04 -9.28939e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 -3.78748e+01 1.95373e-04 DD step 53684999 load imb.: force 2.3% Step Time Lambda 53685000 1073700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00599e+03 1.20334e+04 1.62171e+01 6.38478e+01 -8.94748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37417e+04 -1.51509e+04 -1.23248e+05 3.06290e+04 -9.26191e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -4.85291e+01 1.96588e-04 DD step 53689999 load imb.: force 3.1% Step Time Lambda 53690000 1073800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92195e+03 1.19896e+04 1.96282e+01 5.22254e+01 -8.92464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42805e+04 -1.50044e+04 -1.23548e+05 3.09408e+04 -9.26071e+04 Temperature Pressure (bar) Constr. rmsd 3.03037e+02 9.81232e+01 1.92717e-04 DD step 53694999 load imb.: force 2.9% Step Time Lambda 53695000 1073900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17050e+03 1.19350e+04 1.10503e+01 6.19527e+01 -8.91562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47144e+04 -1.51656e+04 -1.23858e+05 3.08566e+04 -9.30011e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 -5.80817e+00 1.97503e-04 DD step 53699999 load imb.: force 2.7% Step Time Lambda 53700000 1074000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07531e+03 1.19234e+04 1.90772e+01 4.21801e+01 -8.93321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41599e+04 -1.50304e+04 -1.23462e+05 3.03574e+04 -9.31051e+04 Temperature Pressure (bar) Constr. rmsd 2.97324e+02 -1.18830e+02 1.82396e-04 DD step 53704999 load imb.: force 2.5% Step Time Lambda 53705000 1074100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03707e+03 1.18394e+04 2.18012e+01 6.92601e+01 -8.91685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35871e+04 -1.49397e+04 -1.22728e+05 3.07921e+04 -9.19356e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -8.55056e+01 1.92130e-04 DD step 53709999 load imb.: force 2.5% Step Time Lambda 53710000 1074200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02374e+03 1.20096e+04 1.91772e+01 5.04954e+01 -8.94570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46021e+04 -1.50921e+04 -1.24048e+05 3.00747e+04 -9.39734e+04 Temperature Pressure (bar) Constr. rmsd 2.94555e+02 -1.76045e+01 1.89887e-04 DD step 53714999 load imb.: force 2.2% Step Time Lambda 53715000 1074300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05043e+03 1.19928e+04 1.07062e+01 5.78049e+01 -8.91413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42847e+04 -1.49470e+04 -1.23261e+05 3.02769e+04 -9.29843e+04 Temperature Pressure (bar) Constr. rmsd 2.96535e+02 -1.60115e+01 1.87247e-04 DD step 53719999 load imb.: force 2.6% Step Time Lambda 53720000 1074400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12442e+03 1.18985e+04 2.00321e+01 6.14574e+01 -8.91188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32159e+04 -1.49502e+04 -1.22180e+05 3.10543e+04 -9.11262e+04 Temperature Pressure (bar) Constr. rmsd 3.04149e+02 -2.47093e+01 2.02266e-04 DD step 53724999 load imb.: force 2.9% Step Time Lambda 53725000 1074500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02256e+03 1.18084e+04 1.33783e+01 6.18772e+01 -8.91715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35725e+04 -1.49573e+04 -1.22795e+05 3.14368e+04 -9.13582e+04 Temperature Pressure (bar) Constr. rmsd 3.07896e+02 1.19293e+02 2.06055e-04 DD step 53729999 load imb.: force 1.7% Step Time Lambda 53730000 1074600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12628e+03 1.18882e+04 8.20717e+00 5.79640e+01 -8.89730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41336e+04 -1.50075e+04 -1.23033e+05 3.09790e+04 -9.20544e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 2.51374e+01 1.91689e-04 DD step 53734999 load imb.: force 3.8% Step Time Lambda 53735000 1074700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97267e+03 1.19366e+04 1.42047e+01 7.49159e+01 -8.96056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43057e+04 -1.50837e+04 -1.23997e+05 3.08289e+04 -9.31677e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 1.79929e+02 1.97582e-04 DD step 53739999 load imb.: force 4.8% Step Time Lambda 53740000 1074800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00260e+03 1.19303e+04 1.95209e+01 5.77540e+01 -8.87223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44467e+04 -1.49194e+04 -1.23078e+05 3.08783e+04 -9.22000e+04 Temperature Pressure (bar) Constr. rmsd 3.02425e+02 1.23065e+02 1.99128e-04 DD step 53744999 load imb.: force 3.5% Step Time Lambda 53745000 1074900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97246e+03 1.19877e+04 1.54092e+01 3.17279e+01 -8.89591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.50030e+04 -1.22985e+05 3.04790e+04 -9.25063e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 -4.49456e+01 1.91782e-04 DD step 53749999 load imb.: force 2.8% Step Time Lambda 53750000 1075000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93202e+03 1.16441e+04 1.40630e+01 5.28699e+01 -8.89958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34978e+04 -1.48798e+04 -1.22730e+05 3.08379e+04 -9.18924e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 -3.01585e+01 2.09145e-04 DD step 53754999 load imb.: force 2.9% Step Time Lambda 53755000 1075100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95481e+03 1.18346e+04 1.47050e+01 5.33569e+01 -8.87525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39325e+04 -1.49665e+04 -1.22794e+05 3.06246e+04 -9.21695e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 3.83365e+01 1.94787e-04 DD step 53759999 load imb.: force 3.6% Step Time Lambda 53760000 1075200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02122e+03 1.17369e+04 2.55366e+01 5.01956e+01 -9.00085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35765e+04 -1.49814e+04 -1.23732e+05 3.09197e+04 -9.28128e+04 Temperature Pressure (bar) Constr. rmsd 3.02831e+02 6.39434e+01 1.97339e-04 DD step 53764999 load imb.: force 2.5% Step Time Lambda 53765000 1075300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89923e+03 1.17987e+04 1.85920e+01 5.42332e+01 -8.93590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39811e+04 -1.48847e+04 -1.23454e+05 3.01958e+04 -9.32582e+04 Temperature Pressure (bar) Constr. rmsd 2.95741e+02 -4.54630e+01 1.94834e-04 DD step 53769999 load imb.: force 3.2% Step Time Lambda 53770000 1075400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18424e+03 1.19571e+04 2.75176e+01 7.42149e+01 -8.86725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38163e+04 -1.50955e+04 -1.22341e+05 3.04795e+04 -9.18617e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 -6.07158e+01 1.95352e-04 DD step 53774999 load imb.: force 2.2% Step Time Lambda 53775000 1075500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04363e+03 1.18127e+04 1.05778e+01 6.36861e+01 -8.91257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36278e+04 -1.49255e+04 -1.22748e+05 3.07409e+04 -9.20076e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 -2.15118e+01 1.92081e-04 DD step 53779999 load imb.: force 3.4% Step Time Lambda 53780000 1075600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09961e+03 1.20878e+04 9.40507e+00 6.02262e+01 -8.93223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.51380e+04 -1.23488e+05 3.08403e+04 -9.26475e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 2.58110e+01 2.11069e-04 DD step 53784999 load imb.: force 3.3% Step Time Lambda 53785000 1075700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94159e+03 1.17370e+04 2.53639e+01 5.37616e+01 -9.02315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35016e+04 -1.49943e+04 -1.23970e+05 3.06132e+04 -9.33564e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -2.81121e+01 2.04079e-04 DD step 53789999 load imb.: force 3.2% Step Time Lambda 53790000 1075800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06876e+03 1.19311e+04 1.24745e+01 6.66471e+01 -8.95475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39143e+04 -1.49504e+04 -1.23333e+05 3.06308e+04 -9.27025e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 8.66583e+01 2.00084e-04 DD step 53794999 load imb.: force 2.6% Step Time Lambda 53795000 1075900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00006e+03 1.21476e+04 1.57700e+01 5.68229e+01 -8.89347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48440e+04 -1.52183e+04 -1.23777e+05 3.04922e+04 -9.32845e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 8.69485e+00 1.96255e-04 DD step 53799999 load imb.: force 3.6% Step Time Lambda 53800000 1076000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09666e+03 1.18988e+04 2.60197e+01 5.55713e+01 -8.92936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38824e+04 -1.49064e+04 -1.23005e+05 3.07899e+04 -9.22153e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 9.90981e+01 1.95602e-04 DD step 53804999 load imb.: force 4.4% Step Time Lambda 53805000 1076100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12625e+03 1.17375e+04 2.43170e+01 5.17561e+01 -8.96731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36392e+04 -1.49029e+04 -1.23275e+05 3.11518e+04 -9.21237e+04 Temperature Pressure (bar) Constr. rmsd 3.05104e+02 -1.34469e+02 2.02607e-04 DD step 53809999 load imb.: force 1.3% Step Time Lambda 53810000 1076200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98241e+03 1.18547e+04 1.86741e+01 6.59563e+01 -8.90609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39981e+04 -1.49692e+04 -1.23107e+05 3.03843e+04 -9.27222e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 1.54810e+02 1.94963e-04 DD step 53814999 load imb.: force 2.9% Step Time Lambda 53815000 1076300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96622e+03 1.18599e+04 1.28776e+01 5.42344e+01 -8.89862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36723e+04 -1.50527e+04 -1.22818e+05 3.12693e+04 -9.15487e+04 Temperature Pressure (bar) Constr. rmsd 3.06255e+02 -2.78674e+01 1.91008e-04 DD step 53819999 load imb.: force 5.2% Step Time Lambda 53820000 1076400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07404e+03 1.17974e+04 2.09590e+01 6.23942e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37550e+04 -1.48541e+04 -1.23050e+05 3.08474e+04 -9.22024e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 -2.41229e+01 2.05623e-04 DD step 53824999 load imb.: force 3.3% Step Time Lambda 53825000 1076500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94197e+03 1.19761e+04 1.54895e+01 6.77700e+01 -8.90170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42110e+04 -1.49087e+04 -1.23135e+05 3.05676e+04 -9.25679e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 1.13576e+02 2.05964e-04 DD step 53829999 load imb.: force 3.4% Step Time Lambda 53830000 1076600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99188e+03 1.18310e+04 1.43083e+01 6.60962e+01 -8.95705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39411e+04 -1.49368e+04 -1.23545e+05 3.05716e+04 -9.29736e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 3.06828e+01 1.92553e-04 DD step 53834999 load imb.: force 2.0% Step Time Lambda 53835000 1076700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85484e+03 1.18038e+04 1.34652e+01 5.19828e+01 -8.92907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42065e+04 -1.50380e+04 -1.23811e+05 3.05548e+04 -9.32562e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -4.00063e+01 1.88800e-04 DD step 53839999 load imb.: force 2.0% Step Time Lambda 53840000 1076800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04665e+03 1.20071e+04 8.17649e+00 5.31790e+01 -8.89095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37066e+04 -1.50372e+04 -1.22538e+05 3.05567e+04 -9.19816e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 4.34172e+01 2.08809e-04 DD step 53844999 load imb.: force 2.2% Step Time Lambda 53845000 1076900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95221e+03 1.17112e+04 1.52520e+01 5.31395e+01 -8.95430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38311e+04 -1.49199e+04 -1.23562e+05 3.03575e+04 -9.32047e+04 Temperature Pressure (bar) Constr. rmsd 2.97324e+02 5.51425e+01 1.93409e-04 DD step 53849999 load imb.: force 1.6% Step Time Lambda 53850000 1077000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92429e+03 1.18729e+04 1.86388e+01 6.39419e+01 -8.89659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39134e+04 -1.49027e+04 -1.22902e+05 3.05024e+04 -9.23998e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 1.42228e+02 2.02592e-04 Writing checkpoint, step 53850790 at Mon Mar 9 12:34:23 2015 DD step 53854999 load imb.: force 2.9% Step Time Lambda 53855000 1077100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91911e+03 1.20303e+04 2.26406e+01 8.71085e+01 -8.93202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35242e+04 -1.49659e+04 -1.22751e+05 3.04142e+04 -9.23370e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 -7.71589e+01 1.97635e-04 DD step 53859999 load imb.: force 1.7% Step Time Lambda 53860000 1077200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03817e+03 1.19311e+04 1.33214e+01 6.72084e+01 -8.91081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35154e+04 -1.50686e+04 -1.22642e+05 3.04603e+04 -9.21820e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 -7.41301e+01 1.95985e-04 DD step 53864999 load imb.: force 3.0% Step Time Lambda 53865000 1077300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04984e+03 1.16784e+04 5.33292e+00 8.38434e+01 -8.93606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37376e+04 -1.49127e+04 -1.23194e+05 3.05173e+04 -9.26762e+04 Temperature Pressure (bar) Constr. rmsd 2.98890e+02 1.34066e+02 2.06318e-04 DD step 53869999 load imb.: force 2.9% Step Time Lambda 53870000 1077400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98828e+03 1.18820e+04 1.51229e+01 5.97284e+01 -8.94733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44267e+04 -1.50122e+04 -1.23967e+05 3.08276e+04 -9.31395e+04 Temperature Pressure (bar) Constr. rmsd 3.01929e+02 -1.72163e+01 1.87551e-04 DD step 53874999 load imb.: force 3.6% Step Time Lambda 53875000 1077500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07956e+03 1.21720e+04 1.32417e+01 5.22676e+01 -8.84364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46570e+04 -1.52166e+04 -1.22993e+05 3.06375e+04 -9.23555e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 4.25290e+01 1.92973e-04 DD step 53879999 load imb.: force 3.7% Step Time Lambda 53880000 1077600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92294e+03 1.20454e+04 2.19787e+01 6.32552e+01 -8.92225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.50945e+04 -1.23564e+05 3.04009e+04 -9.31630e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 9.09213e-01 2.00226e-04 DD step 53884999 load imb.: force 2.1% Step Time Lambda 53885000 1077700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74745e+03 1.18942e+04 1.57360e+01 6.35987e+01 -8.96473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41134e+04 -1.48104e+04 -1.23850e+05 3.08911e+04 -9.29590e+04 Temperature Pressure (bar) Constr. rmsd 3.02550e+02 -1.25880e+01 2.03541e-04 DD step 53889999 load imb.: force 2.3% Step Time Lambda 53890000 1077800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96179e+03 1.19744e+04 2.99979e+01 6.83282e+01 -8.89948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.51269e+04 -1.23881e+05 3.03626e+04 -9.35188e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 -5.55033e+00 1.87580e-04 DD step 53894999 load imb.: force 2.7% Step Time Lambda 53895000 1077900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89800e+03 1.19539e+04 1.41077e+01 6.02106e+01 -8.92147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.49996e+04 -1.23227e+05 3.04469e+04 -9.27799e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 5.64574e+01 1.90600e-04 DD step 53899999 load imb.: force 3.2% Step Time Lambda 53900000 1078000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07752e+03 1.16929e+04 1.42111e+01 5.64533e+01 -8.91719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33415e+04 -1.49779e+04 -1.22650e+05 3.09177e+04 -9.17326e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 -6.91963e+01 1.97706e-04 DD step 53904999 load imb.: force 2.7% Step Time Lambda 53905000 1078100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16121e+03 1.20355e+04 2.39708e+01 4.28847e+01 -8.93329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40882e+04 -1.52494e+04 -1.23407e+05 3.01942e+04 -9.32128e+04 Temperature Pressure (bar) Constr. rmsd 2.95725e+02 -8.02560e+01 1.91658e-04 DD step 53909999 load imb.: force 3.0% Step Time Lambda 53910000 1078200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07913e+03 1.19983e+04 1.32600e+01 4.84481e+01 -8.93611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37444e+04 -1.50236e+04 -1.22990e+05 3.08354e+04 -9.21546e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 -3.55369e+01 1.97491e-04 DD step 53914999 load imb.: force 3.9% Step Time Lambda 53915000 1078300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05033e+03 1.17789e+04 1.30536e+01 4.89243e+01 -8.93841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40112e+04 -1.49594e+04 -1.23464e+05 3.06919e+04 -9.27717e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 4.76307e+01 1.92994e-04 DD step 53919999 load imb.: force 1.3% Step Time Lambda 53920000 1078400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01409e+03 1.18955e+04 1.67179e+01 4.71790e+01 -8.92745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38063e+04 -1.51034e+04 -1.23211e+05 3.08466e+04 -9.23642e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 -3.62348e+01 2.01803e-04 DD step 53924999 load imb.: force 2.6% Step Time Lambda 53925000 1078500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06048e+03 1.18679e+04 1.68693e+01 6.58421e+01 -8.90972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39372e+04 -1.49777e+04 -1.23001e+05 3.06170e+04 -9.23840e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 8.01517e+01 1.95013e-04 DD step 53929999 load imb.: force 3.0% Step Time Lambda 53930000 1078600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01443e+03 1.19221e+04 1.04247e+01 3.64490e+01 -8.94205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37326e+04 -1.49970e+04 -1.23167e+05 3.08820e+04 -9.22849e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 1.55775e+00 2.06546e-04 DD step 53934999 load imb.: force 4.5% Step Time Lambda 53935000 1078700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95515e+03 1.20370e+04 1.95178e+01 3.88010e+01 -8.94340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39505e+04 -1.51195e+04 -1.23454e+05 3.06680e+04 -9.27856e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 -4.00548e+01 2.06097e-04 DD step 53939999 load imb.: force 1.9% Step Time Lambda 53940000 1078800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01591e+03 1.20440e+04 1.45308e+01 6.94282e+01 -8.93047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42036e+04 -1.50984e+04 -1.23463e+05 3.06566e+04 -9.28062e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 5.08309e+00 1.98025e-04 DD step 53944999 load imb.: force 2.0% Step Time Lambda 53945000 1078900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07282e+03 1.20427e+04 1.29384e+01 4.27119e+01 -8.92930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40359e+04 -1.51925e+04 -1.23350e+05 3.10729e+04 -9.22773e+04 Temperature Pressure (bar) Constr. rmsd 3.04331e+02 -1.68734e+00 2.00087e-04 DD step 53949999 load imb.: force 3.5% Step Time Lambda 53950000 1079000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94984e+03 1.19130e+04 2.35744e+01 6.11177e+01 -8.92347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43111e+04 -1.50172e+04 -1.23615e+05 3.06779e+04 -9.29375e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 -3.93633e+01 1.99579e-04 DD step 53954999 load imb.: force 2.7% Step Time Lambda 53955000 1079100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89880e+03 1.18194e+04 1.62988e+01 4.63352e+01 -8.96326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35484e+04 -1.48918e+04 -1.23292e+05 3.07826e+04 -9.25094e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 2.19858e+00 1.91511e-04 DD step 53959999 load imb.: force 2.0% Step Time Lambda 53960000 1079200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99590e+03 1.17788e+04 1.35787e+01 5.90030e+01 -8.92012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32579e+04 -1.49631e+04 -1.22575e+05 3.01095e+04 -9.24655e+04 Temperature Pressure (bar) Constr. rmsd 2.94896e+02 9.48738e+00 1.92303e-04 DD step 53964999 load imb.: force 1.7% Step Time Lambda 53965000 1079300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78378e+03 1.19292e+04 7.02238e+00 5.93665e+01 -8.94087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42628e+04 -1.50266e+04 -1.23919e+05 3.04259e+04 -9.34929e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 7.46723e+01 2.07946e-04 DD step 53969999 load imb.: force 4.0% Step Time Lambda 53970000 1079400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00930e+03 1.17874e+04 1.95856e+01 6.31270e+01 -8.86408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41292e+04 -1.49763e+04 -1.22867e+05 3.11333e+04 -9.17336e+04 Temperature Pressure (bar) Constr. rmsd 3.04923e+02 -6.61411e+01 1.91855e-04 DD step 53974999 load imb.: force 3.3% Step Time Lambda 53975000 1079500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07473e+03 1.17373e+04 2.01175e+01 6.59348e+01 -8.91743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36576e+04 -1.48680e+04 -1.22802e+05 3.07787e+04 -9.20231e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 3.23056e+01 1.97453e-04 DD step 53979999 load imb.: force 1.5% Step Time Lambda 53980000 1079600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05656e+03 1.19410e+04 1.43971e+01 4.92812e+01 -8.93256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44004e+04 -1.51064e+04 -1.23771e+05 3.07723e+04 -9.29989e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 5.91101e+01 2.03601e-04 DD step 53984999 load imb.: force 4.0% Step Time Lambda 53985000 1079700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01325e+03 1.20744e+04 2.46720e+01 6.63265e+01 -8.91585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40364e+04 -1.49786e+04 -1.22995e+05 3.04537e+04 -9.25412e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 -5.48891e+01 1.98716e-04 DD step 53989999 load imb.: force 2.7% Step Time Lambda 53990000 1079800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17807e+03 1.19485e+04 1.62568e+01 7.21378e+01 -8.94772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34181e+04 -1.49340e+04 -1.22614e+05 3.05131e+04 -9.21012e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 3.23156e+01 1.94629e-04 DD step 53994999 load imb.: force 3.1% Step Time Lambda 53995000 1079900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17727e+03 1.19539e+04 1.60646e+01 8.35697e+01 -8.93745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39406e+04 -1.51453e+04 -1.23230e+05 3.07797e+04 -9.24500e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 -4.05922e+01 2.09536e-04 DD step 53999999 load imb.: force 2.2% Step Time Lambda 54000000 1080000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12572e+03 1.21471e+04 1.74352e+01 4.10496e+01 -8.89111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39178e+04 -1.49843e+04 -1.22482e+05 3.04734e+04 -9.20085e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 -3.71539e+01 2.04131e-04 DD step 54004999 load imb.: force 2.8% Step Time Lambda 54005000 1080100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05940e+03 1.20250e+04 1.45830e+01 6.07978e+01 -8.91775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44619e+04 -1.51080e+04 -1.23588e+05 3.04224e+04 -9.31651e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -8.71834e+01 1.90163e-04 DD step 54009999 load imb.: force 1.4% Step Time Lambda 54010000 1080200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05535e+03 1.18638e+04 1.33156e+01 4.93752e+01 -8.94093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36200e+04 -1.50251e+04 -1.23073e+05 3.08916e+04 -9.21809e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 1.37626e+01 2.02450e-04 DD step 54014999 load imb.: force 2.2% Step Time Lambda 54015000 1080300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98858e+03 1.21327e+04 1.43322e+01 7.29337e+01 -8.86353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46258e+04 -1.51092e+04 -1.23162e+05 3.06823e+04 -9.24794e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 3.64365e+00 2.02322e-04 DD step 54019999 load imb.: force 2.4% Step Time Lambda 54020000 1080400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01274e+03 1.16745e+04 1.43105e+01 5.25331e+01 -8.94802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35632e+04 -1.48648e+04 -1.23154e+05 3.06727e+04 -9.24815e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 -3.24340e+01 1.89869e-04 DD step 54024999 load imb.: force 1.7% Step Time Lambda 54025000 1080500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92974e+03 1.17765e+04 1.19266e+01 4.74997e+01 -8.90332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40647e+04 -1.49953e+04 -1.23328e+05 3.10665e+04 -9.22611e+04 Temperature Pressure (bar) Constr. rmsd 3.04268e+02 3.46429e+01 2.11821e-04 DD step 54029999 load imb.: force 2.1% Step Time Lambda 54030000 1080600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99964e+03 1.19306e+04 2.21700e+01 6.87627e+01 -8.92404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38885e+04 -1.49690e+04 -1.23077e+05 3.08445e+04 -9.22323e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 5.42541e+01 1.86234e-04 DD step 54034999 load imb.: force 1.7% Step Time Lambda 54035000 1080700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10892e+03 1.19397e+04 1.36872e+01 6.17645e+01 -8.96058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.49399e+04 -1.23833e+05 3.05403e+04 -9.32929e+04 Temperature Pressure (bar) Constr. rmsd 2.99115e+02 -1.34394e+01 1.98734e-04 DD step 54039999 load imb.: force 5.0% Step Time Lambda 54040000 1080800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91073e+03 1.20562e+04 2.00246e+01 5.02922e+01 -8.94446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38995e+04 -1.50914e+04 -1.23398e+05 3.05722e+04 -9.28260e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 -4.95536e+01 1.95635e-04 DD step 54044999 load imb.: force 1.5% Step Time Lambda 54045000 1080900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00396e+03 1.17450e+04 1.28750e+01 6.06168e+01 -9.00325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37455e+04 -1.48137e+04 -1.23769e+05 3.03190e+04 -9.34503e+04 Temperature Pressure (bar) Constr. rmsd 2.96948e+02 -1.77192e+01 2.04125e-04 DD step 54049999 load imb.: force 2.6% Step Time Lambda 54050000 1081000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05437e+03 1.21081e+04 1.70359e+01 5.02974e+01 -8.98997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38459e+04 -1.51342e+04 -1.23650e+05 3.03684e+04 -9.32816e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 5.95330e+01 2.04155e-04 Writing checkpoint, step 54050435 at Mon Mar 9 12:49:23 2015 DD step 54054999 load imb.: force 2.1% Step Time Lambda 54055000 1081100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92253e+03 1.18893e+04 2.06737e+01 6.50139e+01 -8.93561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38898e+04 -1.50491e+04 -1.23397e+05 3.04225e+04 -9.29749e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 -6.87643e+01 1.86367e-04 DD step 54059999 load imb.: force 2.8% Step Time Lambda 54060000 1081200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89108e+03 1.17305e+04 2.04168e+01 5.40436e+01 -8.94153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38101e+04 -1.49208e+04 -1.23450e+05 3.07179e+04 -9.27323e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 -6.78013e+01 1.98008e-04 DD step 54064999 load imb.: force 2.6% Step Time Lambda 54065000 1081300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97113e+03 1.18949e+04 2.05235e+01 5.69208e+01 -8.92045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42485e+04 -1.49710e+04 -1.23480e+05 3.04535e+04 -9.30269e+04 Temperature Pressure (bar) Constr. rmsd 2.98265e+02 1.01464e+00 1.90887e-04 DD step 54069999 load imb.: force 1.6% Step Time Lambda 54070000 1081400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09657e+03 1.19495e+04 1.40847e+01 6.16959e+01 -8.94534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42932e+04 -1.51368e+04 -1.23761e+05 3.09906e+04 -9.27709e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 -7.27376e+01 2.12648e-04 DD step 54074999 load imb.: force 3.3% Step Time Lambda 54075000 1081500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01745e+03 1.19257e+04 1.63679e+01 4.61500e+01 -8.88066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39205e+04 -1.49056e+04 -1.22627e+05 3.05397e+04 -9.20874e+04 Temperature Pressure (bar) Constr. rmsd 2.99109e+02 1.90431e+01 2.08171e-04 DD step 54079999 load imb.: force 2.0% Step Time Lambda 54080000 1081600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98445e+03 1.17968e+04 1.32118e+01 8.02705e+01 -8.89123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39401e+04 -1.50003e+04 -1.22978e+05 3.05408e+04 -9.24370e+04 Temperature Pressure (bar) Constr. rmsd 2.99120e+02 9.52372e+01 1.79693e-04 DD step 54084999 load imb.: force 3.7% Step Time Lambda 54085000 1081700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87989e+03 1.18992e+04 1.17142e+01 8.67016e+01 -8.91504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42890e+04 -1.49581e+04 -1.23520e+05 3.06769e+04 -9.28431e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 -1.72349e+01 1.97838e-04 DD step 54089999 load imb.: force 3.0% Step Time Lambda 54090000 1081800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27861e+03 1.19326e+04 1.42193e+01 5.45936e+01 -8.93902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41881e+04 -1.50961e+04 -1.23394e+05 3.06559e+04 -9.27385e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 4.03184e+01 1.96944e-04 DD step 54094999 load imb.: force 2.0% Step Time Lambda 54095000 1081900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07121e+03 1.19726e+04 1.65807e+01 6.46157e+01 -8.96727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37910e+04 -1.50279e+04 -1.23367e+05 3.08814e+04 -9.24852e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 -3.34601e+01 1.99563e-04 DD step 54099999 load imb.: force 2.0% Step Time Lambda 54100000 1082000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10587e+03 1.19464e+04 1.51904e+01 6.48869e+01 -8.90582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39660e+04 -1.50414e+04 -1.22933e+05 3.06887e+04 -9.22446e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 6.88078e+01 2.01661e-04 DD step 54104999 load imb.: force 2.5% Step Time Lambda 54105000 1082100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23111e+03 1.19388e+04 9.85231e+00 4.32787e+01 -8.97536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41509e+04 -1.50158e+04 -1.23697e+05 3.07212e+04 -9.29761e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 -1.72082e+01 2.03291e-04 DD step 54109999 load imb.: force 1.1% Step Time Lambda 54110000 1082200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96497e+03 1.17944e+04 1.67828e+01 4.95984e+01 -8.90285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37202e+04 -1.48341e+04 -1.22757e+05 3.07355e+04 -9.20215e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 -5.01629e+01 2.01158e-04 DD step 54114999 load imb.: force 1.9% Step Time Lambda 54115000 1082300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03990e+03 1.19090e+04 1.75073e+01 8.73519e+01 -8.94084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41650e+04 -1.50899e+04 -1.23610e+05 3.06558e+04 -9.29538e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 5.60143e+01 1.89089e-04 DD step 54119999 load imb.: force 3.1% Step Time Lambda 54120000 1082400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86402e+03 1.22380e+04 1.17195e+01 7.38200e+01 -8.94314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42625e+04 -1.49840e+04 -1.23490e+05 3.02376e+04 -9.32527e+04 Temperature Pressure (bar) Constr. rmsd 2.96150e+02 -5.23071e+01 1.88239e-04 DD step 54124999 load imb.: force 2.5% Step Time Lambda 54125000 1082500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08115e+03 1.20315e+04 2.33751e+01 6.68064e+01 -8.95560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47801e+04 -1.51571e+04 -1.24290e+05 3.09532e+04 -9.33370e+04 Temperature Pressure (bar) Constr. rmsd 3.03159e+02 3.77402e+01 1.95122e-04 DD step 54129999 load imb.: force 2.0% Step Time Lambda 54130000 1082600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13571e+03 1.20115e+04 1.83140e+01 7.58577e+01 -8.88959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44693e+04 -1.51261e+04 -1.23250e+05 3.07306e+04 -9.25193e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 6.46831e+01 1.96902e-04 DD step 54134999 load imb.: force 2.6% Step Time Lambda 54135000 1082700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08865e+03 1.18992e+04 2.07832e+01 7.04657e+01 -8.88847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37304e+04 -1.51306e+04 -1.22667e+05 3.06008e+04 -9.20658e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 6.18239e+01 1.96567e-04 DD step 54139999 load imb.: force 4.4% Step Time Lambda 54140000 1082800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97390e+03 1.19982e+04 2.54227e+01 7.39315e+01 -8.86125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39126e+04 -1.50898e+04 -1.22543e+05 3.09406e+04 -9.16027e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 3.81167e+01 1.97742e-04 DD step 54144999 load imb.: force 1.8% Step Time Lambda 54145000 1082900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09847e+03 1.21456e+04 1.35090e+01 7.05603e+01 -8.90025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43984e+04 -1.51820e+04 -1.23255e+05 3.10926e+04 -9.21622e+04 Temperature Pressure (bar) Constr. rmsd 3.04524e+02 -1.03635e+01 2.10918e-04 DD step 54149999 load imb.: force 4.7% Step Time Lambda 54150000 1083000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99640e+03 1.17260e+04 2.25929e+01 4.64019e+01 -8.94921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36740e+04 -1.49047e+04 -1.23279e+05 3.10111e+04 -9.22682e+04 Temperature Pressure (bar) Constr. rmsd 3.03726e+02 1.38187e+01 2.06400e-04 DD step 54154999 load imb.: force 2.9% Step Time Lambda 54155000 1083100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90740e+03 1.20095e+04 2.46364e+01 4.86945e+01 -8.93739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45599e+04 -1.49890e+04 -1.23933e+05 3.06785e+04 -9.32541e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 5.12532e+01 1.95465e-04 DD step 54159999 load imb.: force 2.5% Step Time Lambda 54160000 1083200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08402e+03 1.18473e+04 2.44633e+01 5.36468e+01 -8.87661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40653e+04 -1.49520e+04 -1.22774e+05 3.09007e+04 -9.18733e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 7.08088e+01 2.00280e-04 DD step 54164999 load imb.: force 4.2% Step Time Lambda 54165000 1083300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08373e+03 1.18547e+04 1.80133e+01 4.37961e+01 -8.92873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39198e+04 -1.50270e+04 -1.23234e+05 3.10517e+04 -9.21820e+04 Temperature Pressure (bar) Constr. rmsd 3.04124e+02 4.06418e+01 2.02919e-04 DD step 54169999 load imb.: force 1.9% Step Time Lambda 54170000 1083400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10319e+03 1.20941e+04 2.52905e+01 5.93414e+01 -8.91696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39150e+04 -1.50854e+04 -1.22888e+05 3.07756e+04 -9.21125e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 3.18739e+01 2.04081e-04 DD step 54174999 load imb.: force 3.4% Step Time Lambda 54175000 1083500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01771e+03 1.22414e+04 3.69192e+01 9.28206e+01 -8.93168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43731e+04 -1.51815e+04 -1.23483e+05 3.01925e+04 -9.32901e+04 Temperature Pressure (bar) Constr. rmsd 2.95709e+02 4.95400e+01 2.00719e-04 DD step 54179999 load imb.: force 2.2% Step Time Lambda 54180000 1083600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94348e+03 1.19201e+04 1.68199e+01 6.91946e+01 -8.91115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35993e+04 -1.47997e+04 -1.22561e+05 3.07628e+04 -9.17981e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 -2.82751e+01 1.92207e-04 DD step 54184999 load imb.: force 2.8% Step Time Lambda 54185000 1083700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18396e+03 1.19236e+04 1.76172e+01 6.82728e+01 -8.91237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38468e+04 -1.51575e+04 -1.22935e+05 3.07040e+04 -9.22305e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 3.77542e+01 1.94587e-04 DD step 54189999 load imb.: force 2.0% Step Time Lambda 54190000 1083800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14940e+03 1.21443e+04 1.29393e+01 4.34768e+01 -8.90567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37539e+04 -1.51185e+04 -1.22579e+05 3.08086e+04 -9.17705e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 -3.54553e+01 1.89029e-04 DD step 54194999 load imb.: force 3.2% Step Time Lambda 54195000 1083900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04649e+03 1.17703e+04 2.06655e+01 6.38676e+01 -8.91993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36907e+04 -1.49051e+04 -1.22894e+05 3.08056e+04 -9.20882e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 -9.74647e+00 1.97292e-04 DD step 54199999 load imb.: force 2.7% Step Time Lambda 54200000 1084000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03343e+03 1.20308e+04 1.50823e+01 5.80138e+01 -8.91504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43289e+04 -1.50390e+04 -1.23381e+05 3.08572e+04 -9.25237e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 1.08709e+01 1.96337e-04 DD step 54204999 load imb.: force 2.0% Step Time Lambda 54205000 1084100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99520e+03 1.19801e+04 1.12407e+01 7.80538e+01 -8.90626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36727e+04 -1.50050e+04 -1.22676e+05 3.12861e+04 -9.13896e+04 Temperature Pressure (bar) Constr. rmsd 3.06420e+02 -6.61936e+01 1.93284e-04 DD step 54209999 load imb.: force 4.4% Step Time Lambda 54210000 1084200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25646e+03 1.18118e+04 2.69405e+01 6.39093e+01 -8.90939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34558e+04 -1.49209e+04 -1.22311e+05 3.10701e+04 -9.12414e+04 Temperature Pressure (bar) Constr. rmsd 3.04304e+02 2.03239e+01 1.91365e-04 DD step 54214999 load imb.: force 3.4% Step Time Lambda 54215000 1084300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84160e+03 1.19948e+04 2.32123e+01 3.95340e+01 -8.92261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43917e+04 -1.50425e+04 -1.23761e+05 3.07207e+04 -9.30404e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 3.77439e+01 1.99991e-04 DD step 54219999 load imb.: force 3.2% Step Time Lambda 54220000 1084400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18885e+03 1.17940e+04 1.08026e+01 5.21443e+01 -8.95510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42198e+04 -1.49469e+04 -1.23672e+05 2.99759e+04 -9.36960e+04 Temperature Pressure (bar) Constr. rmsd 2.93588e+02 -3.93398e+01 1.80901e-04 DD step 54224999 load imb.: force 1.8% Step Time Lambda 54225000 1084500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03864e+03 1.20164e+04 7.76242e+00 5.28193e+01 -8.93059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42117e+04 -1.49287e+04 -1.23331e+05 3.04648e+04 -9.28659e+04 Temperature Pressure (bar) Constr. rmsd 2.98376e+02 -1.54705e+01 1.90104e-04 DD step 54229999 load imb.: force 3.1% Step Time Lambda 54230000 1084600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01716e+03 1.20191e+04 1.25629e+01 6.78745e+01 -8.89759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40764e+04 -1.49819e+04 -1.22917e+05 3.08462e+04 -9.20712e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 -5.25758e+01 1.93598e-04 DD step 54234999 load imb.: force 3.9% Step Time Lambda 54235000 1084700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95031e+03 1.20054e+04 1.36901e+01 7.58735e+01 -8.90466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40143e+04 -1.49783e+04 -1.22994e+05 3.04692e+04 -9.25247e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 -2.27700e+00 1.88024e-04 DD step 54239999 load imb.: force 3.1% Step Time Lambda 54240000 1084800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04066e+03 1.18341e+04 1.81876e+01 6.52910e+01 -8.93385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38118e+04 -1.49639e+04 -1.23156e+05 3.03488e+04 -9.28072e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 3.23557e+01 1.88014e-04 DD step 54244999 load imb.: force 2.0% Step Time Lambda 54245000 1084900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00503e+03 1.18557e+04 2.79755e+01 6.85504e+01 -8.92373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38486e+04 -1.49538e+04 -1.23082e+05 3.01168e+04 -9.29657e+04 Temperature Pressure (bar) Constr. rmsd 2.94967e+02 3.41396e+01 1.88452e-04 DD step 54249999 load imb.: force 1.7% Step Time Lambda 54250000 1085000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28180e+03 1.20478e+04 3.71908e+01 6.54272e+01 -8.93760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45046e+04 -1.50341e+04 -1.23482e+05 3.06990e+04 -9.27834e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 8.10100e+01 1.89658e-04 Writing checkpoint, step 54250015 at Mon Mar 9 13:04:23 2015 DD step 54254999 load imb.: force 4.0% Step Time Lambda 54255000 1085100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05765e+03 1.19631e+04 1.63724e+01 4.50266e+01 -8.95709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37492e+04 -1.52369e+04 -1.23475e+05 3.08795e+04 -9.25954e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 -3.11788e+01 1.92201e-04 DD step 54259999 load imb.: force 1.9% Step Time Lambda 54260000 1085200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32524e+03 1.17030e+04 7.61612e+00 6.89547e+01 -8.99130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41313e+04 -1.49571e+04 -1.23897e+05 3.07490e+04 -9.31476e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 1.50448e+01 1.89831e-04 DD step 54264999 load imb.: force 1.9% Step Time Lambda 54265000 1085300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81689e+03 1.20182e+04 1.24568e+01 6.06092e+01 -8.93383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38884e+04 -1.50316e+04 -1.23350e+05 3.07129e+04 -9.26372e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 4.25186e-01 1.92646e-04 DD step 54269999 load imb.: force 3.8% Step Time Lambda 54270000 1085400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01521e+03 1.18074e+04 2.62791e+01 5.26251e+01 -8.90436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40933e+04 -1.50724e+04 -1.23308e+05 3.04522e+04 -9.28556e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 6.25029e+01 1.83220e-04 DD step 54274999 load imb.: force 1.9% Step Time Lambda 54275000 1085500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14983e+03 1.18557e+04 1.40709e+01 5.38255e+01 -8.96367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40381e+04 -1.50117e+04 -1.23613e+05 3.05983e+04 -9.30148e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 6.24839e+01 1.98137e-04 DD step 54279999 load imb.: force 2.7% Step Time Lambda 54280000 1085600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00204e+03 1.17429e+04 1.77100e+01 5.88023e+01 -8.92468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39574e+04 -1.51294e+04 -1.23512e+05 3.05950e+04 -9.29172e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 5.25347e+01 2.04011e-04 DD step 54284999 load imb.: force 4.6% Step Time Lambda 54285000 1085700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18775e+03 1.20261e+04 2.91677e+01 6.89227e+01 -8.96917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39898e+04 -1.51645e+04 -1.23534e+05 3.08850e+04 -9.26490e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 7.73760e+00 1.98247e-04 DD step 54289999 load imb.: force 5.0% Step Time Lambda 54290000 1085800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09185e+03 1.19381e+04 8.38349e+00 5.11005e+01 -8.96199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39985e+04 -1.50163e+04 -1.23545e+05 3.06072e+04 -9.29381e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 6.62919e+01 2.00137e-04 DD step 54294999 load imb.: force 5.3% Step Time Lambda 54295000 1085900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96627e+03 1.17280e+04 1.57321e+01 8.04781e+01 -8.93430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39688e+04 -1.49350e+04 -1.23456e+05 3.07669e+04 -9.26893e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 -4.60563e+01 1.78964e-04 DD step 54299999 load imb.: force 3.4% Step Time Lambda 54300000 1086000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95348e+03 1.22032e+04 1.98211e+01 4.46390e+01 -8.91970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53165e+04 -1.51364e+04 -1.24429e+05 3.06964e+04 -9.37323e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 9.15620e+01 2.03359e-04 DD step 54304999 load imb.: force 3.4% Step Time Lambda 54305000 1086100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92468e+03 1.19045e+04 2.37125e+01 5.57218e+01 -8.95946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37368e+04 -1.49474e+04 -1.23370e+05 3.05327e+04 -9.28375e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 1.45881e-01 2.00356e-04 DD step 54309999 load imb.: force 2.6% Step Time Lambda 54310000 1086200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16099e+03 1.19444e+04 3.27088e+01 5.01377e+01 -8.95396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39389e+04 -1.49911e+04 -1.23281e+05 3.04166e+04 -9.28648e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 4.74211e+01 1.95390e-04 DD step 54314999 load imb.: force 2.4% Step Time Lambda 54315000 1086300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23150e+03 1.18670e+04 2.27280e+01 4.79721e+01 -8.88215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40070e+04 -1.50452e+04 -1.22704e+05 3.03872e+04 -9.23172e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 6.00334e+01 1.97337e-04 DD step 54319999 load imb.: force 3.8% Step Time Lambda 54320000 1086400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03784e+03 1.17599e+04 4.54495e+01 3.36487e+01 -8.97755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34760e+04 -1.49379e+04 -1.23313e+05 3.06724e+04 -9.26401e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 -6.85278e+01 1.95539e-04 DD step 54324999 load imb.: force 2.8% Step Time Lambda 54325000 1086500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02329e+03 1.17935e+04 2.45208e+01 5.76115e+01 -8.98646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39829e+04 -1.50525e+04 -1.24001e+05 3.06132e+04 -9.33878e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -3.16877e+01 2.04783e-04 DD step 54329999 load imb.: force 4.8% Step Time Lambda 54330000 1086600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13656e+03 1.17670e+04 3.06219e+01 7.14057e+01 -8.93582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40814e+04 -1.49514e+04 -1.23385e+05 3.09224e+04 -9.24630e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 -7.93675e+01 1.98096e-04 DD step 54334999 load imb.: force 4.0% Step Time Lambda 54335000 1086700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10171e+03 1.20405e+04 1.41747e+01 6.27904e+01 -8.97830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41257e+04 -1.51471e+04 -1.23837e+05 3.05826e+04 -9.32540e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -6.37946e+01 1.95217e-04 DD step 54339999 load imb.: force 6.5% Step Time Lambda 54340000 1086800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10257e+03 1.19363e+04 1.20557e+01 6.15312e+01 -8.97888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41252e+04 -1.50636e+04 -1.23865e+05 3.07263e+04 -9.31388e+04 Temperature Pressure (bar) Constr. rmsd 3.00937e+02 3.42883e+01 1.93907e-04 DD step 54344999 load imb.: force 3.9% Step Time Lambda 54345000 1086900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03590e+03 1.17047e+04 1.03580e+01 6.41817e+01 -8.95076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37659e+04 -1.49547e+04 -1.23413e+05 3.08936e+04 -9.25194e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 3.70724e+01 2.06124e-04 DD step 54349999 load imb.: force 3.8% Step Time Lambda 54350000 1087000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05312e+03 1.17567e+04 1.38203e+01 6.66515e+01 -8.88907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43673e+04 -1.49781e+04 -1.23346e+05 3.09613e+04 -9.23846e+04 Temperature Pressure (bar) Constr. rmsd 3.03238e+02 -1.32389e+01 1.92574e-04 DD step 54354999 load imb.: force 1.7% Step Time Lambda 54355000 1087100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05205e+03 1.18936e+04 1.68992e+01 5.25828e+01 -8.92871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38420e+04 -1.50327e+04 -1.23147e+05 3.11248e+04 -9.20219e+04 Temperature Pressure (bar) Constr. rmsd 3.04840e+02 -9.45937e+01 2.12604e-04 DD step 54359999 load imb.: force 3.3% Step Time Lambda 54360000 1087200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08417e+03 1.19812e+04 1.51521e+01 5.44119e+01 -8.98487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44404e+04 -1.51771e+04 -1.24331e+05 3.05612e+04 -9.37700e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 -2.08789e+01 1.96134e-04 DD step 54364999 load imb.: force 3.3% Step Time Lambda 54365000 1087300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15515e+03 1.20508e+04 2.27298e+01 7.87057e+01 -8.97712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42535e+04 -1.50471e+04 -1.23764e+05 3.06987e+04 -9.30657e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 -5.35319e+01 1.97546e-04 DD step 54369999 load imb.: force 2.6% Step Time Lambda 54370000 1087400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98963e+03 1.19273e+04 2.19413e+01 5.91415e+01 -8.92033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42187e+04 -1.50292e+04 -1.23453e+05 3.04026e+04 -9.30507e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 2.02940e+01 1.93826e-04 DD step 54374999 load imb.: force 4.4% Step Time Lambda 54375000 1087500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92488e+03 1.18641e+04 1.35378e+01 6.20780e+01 -8.92734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37863e+04 -1.48803e+04 -1.23075e+05 3.11171e+04 -9.19583e+04 Temperature Pressure (bar) Constr. rmsd 3.04764e+02 -2.49832e+01 1.98117e-04 DD step 54379999 load imb.: force 2.5% Step Time Lambda 54380000 1087600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23658e+03 1.18906e+04 2.50332e+01 5.53179e+01 -9.01880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.50838e+04 -1.24049e+05 3.02988e+04 -9.37500e+04 Temperature Pressure (bar) Constr. rmsd 2.96750e+02 -3.13404e+01 1.92042e-04 DD step 54384999 load imb.: force 1.5% Step Time Lambda 54385000 1087700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96152e+03 1.16738e+04 1.97068e+01 7.05186e+01 -8.97770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37213e+04 -1.49171e+04 -1.23690e+05 3.05782e+04 -9.31116e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 1.39653e+01 2.00093e-04 DD step 54389999 load imb.: force 3.9% Step Time Lambda 54390000 1087800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36452e+03 1.20455e+04 1.27706e+01 4.60982e+01 -8.96867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44393e+04 -1.52296e+04 -1.23887e+05 3.09177e+04 -9.29689e+04 Temperature Pressure (bar) Constr. rmsd 3.02812e+02 -1.04817e+01 1.92431e-04 DD step 54394999 load imb.: force 3.0% Step Time Lambda 54395000 1087900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10666e+03 1.19092e+04 1.60791e+01 3.79350e+01 -8.98923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37585e+04 -1.52260e+04 -1.23807e+05 3.07639e+04 -9.30431e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 5.60952e+01 1.96783e-04 DD step 54399999 load imb.: force 5.0% Step Time Lambda 54400000 1088000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95531e+03 1.21608e+04 1.68151e+01 5.25622e+01 -8.90568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41758e+04 -1.51916e+04 -1.23239e+05 3.05870e+04 -9.26517e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 -4.23206e+01 1.93484e-04 DD step 54404999 load imb.: force 1.7% Step Time Lambda 54405000 1088100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90070e+03 1.18551e+04 1.37146e+01 5.48108e+01 -8.96538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38136e+04 -1.50077e+04 -1.23651e+05 3.07341e+04 -9.29166e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 -1.61477e+02 1.93217e-04 DD step 54409999 load imb.: force 2.8% Step Time Lambda 54410000 1088200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99038e+03 1.19116e+04 2.04568e+01 6.78154e+01 -8.96134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36533e+04 -1.50043e+04 -1.23281e+05 3.05832e+04 -9.26976e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 -5.52432e+01 2.00529e-04 DD step 54414999 load imb.: force 4.8% Step Time Lambda 54415000 1088300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21135e+03 1.19477e+04 1.63294e+01 4.67943e+01 -8.91581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39791e+04 -1.51081e+04 -1.23023e+05 3.04828e+04 -9.25403e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 8.37204e+01 1.89649e-04 DD step 54419999 load imb.: force 2.5% Step Time Lambda 54420000 1088400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99708e+03 1.18575e+04 1.25976e+01 6.56102e+01 -8.92999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43910e+04 -1.50158e+04 -1.23774e+05 3.06660e+04 -9.31079e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 8.28393e+01 2.02796e-04 DD step 54424999 load imb.: force 3.1% Step Time Lambda 54425000 1088500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05805e+03 1.16983e+04 2.03481e+01 4.85138e+01 -8.99265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36439e+04 -1.48362e+04 -1.23581e+05 3.09551e+04 -9.26261e+04 Temperature Pressure (bar) Constr. rmsd 3.03178e+02 -9.40723e+01 1.97490e-04 DD step 54429999 load imb.: force 2.6% Step Time Lambda 54430000 1088600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14890e+03 1.17787e+04 5.70454e+00 5.65479e+01 -8.96589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39674e+04 -1.50104e+04 -1.23647e+05 3.07078e+04 -9.29391e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 1.00370e+02 2.06370e-04 DD step 54434999 load imb.: force 4.3% Step Time Lambda 54435000 1088700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90984e+03 1.17443e+04 1.24508e+01 6.97896e+01 -8.88513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40842e+04 -1.49626e+04 -1.23162e+05 3.08705e+04 -9.22914e+04 Temperature Pressure (bar) Constr. rmsd 3.02349e+02 -9.43043e+01 1.95639e-04 DD step 54439999 load imb.: force 2.8% Step Time Lambda 54440000 1088800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03782e+03 1.18213e+04 2.26741e+01 4.92386e+01 -8.91242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36841e+04 -1.49429e+04 -1.22820e+05 3.09615e+04 -9.18586e+04 Temperature Pressure (bar) Constr. rmsd 3.03240e+02 -1.33052e+01 2.08990e-04 DD step 54444999 load imb.: force 2.1% Step Time Lambda 54445000 1088900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95884e+03 1.17614e+04 2.77376e+01 1.01855e+02 -8.96643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39346e+04 -1.50366e+04 -1.23786e+05 3.04184e+04 -9.33673e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 1.02386e+02 1.91071e-04 Writing checkpoint, step 54449335 at Mon Mar 9 13:19:23 2015 DD step 54449999 load imb.: force 4.7% Step Time Lambda 54450000 1089000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04143e+03 1.18004e+04 2.45902e+01 4.33168e+01 -8.89072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39296e+04 -1.49638e+04 -1.22891e+05 3.09511e+04 -9.19396e+04 Temperature Pressure (bar) Constr. rmsd 3.03139e+02 7.83645e+00 2.01167e-04 DD step 54454999 load imb.: force 3.1% Step Time Lambda 54455000 1089100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04453e+03 1.18060e+04 2.52054e+01 5.62532e+01 -8.90256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41041e+04 -1.49683e+04 -1.23166e+05 3.07523e+04 -9.24137e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 3.80954e+01 1.98734e-04 DD step 54459999 load imb.: force 2.9% Step Time Lambda 54460000 1089200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06918e+03 1.19373e+04 1.19447e+01 5.66214e+01 -8.89715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37291e+04 -1.50563e+04 -1.22682e+05 3.08094e+04 -9.18725e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 -4.88966e+01 1.94905e-04 DD step 54464999 load imb.: force 3.0% Step Time Lambda 54465000 1089300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15720e+03 1.19508e+04 2.59771e+01 5.57553e+01 -8.93099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39365e+04 -1.50101e+04 -1.23067e+05 3.06478e+04 -9.24190e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 5.40341e+01 2.00392e-04 DD step 54469999 load imb.: force 3.1% Step Time Lambda 54470000 1089400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05263e+03 1.19172e+04 2.49463e+01 5.61694e+01 -8.93572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36985e+04 -1.50441e+04 -1.23049e+05 3.05006e+04 -9.25482e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 -4.47287e+01 1.98687e-04 DD step 54474999 load imb.: force 4.0% Step Time Lambda 54475000 1089500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14915e+03 1.18552e+04 2.25994e+01 5.31350e+01 -8.93163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43039e+04 -1.51361e+04 -1.23676e+05 3.07899e+04 -9.28864e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 5.23118e+01 1.95756e-04 DD step 54479999 load imb.: force 1.1% Step Time Lambda 54480000 1089600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15278e+03 1.19695e+04 3.52080e+01 4.37875e+01 -8.90931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43751e+04 -1.51553e+04 -1.23422e+05 3.05617e+04 -9.28604e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 -9.56215e+00 1.97837e-04 DD step 54484999 load imb.: force 2.2% Step Time Lambda 54485000 1089700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17512e+03 1.16276e+04 9.75134e+00 4.37241e+01 -8.97674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39493e+04 -1.49974e+04 -1.23858e+05 3.05882e+04 -9.32697e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -3.54341e+01 1.96091e-04 DD step 54489999 load imb.: force 1.3% Step Time Lambda 54490000 1089800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96543e+03 1.20077e+04 2.78694e+01 5.07499e+01 -8.92204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40096e+04 -1.51332e+04 -1.23311e+05 3.05964e+04 -9.27151e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 7.14451e+01 1.95373e-04 DD step 54494999 load imb.: force 4.2% Step Time Lambda 54495000 1089900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95066e+03 1.17633e+04 1.67633e+01 4.37258e+01 -8.99002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40886e+04 -1.50163e+04 -1.24231e+05 3.10985e+04 -9.31322e+04 Temperature Pressure (bar) Constr. rmsd 3.04582e+02 -6.01391e+01 2.38524e-04 DD step 54499999 load imb.: force 3.6% Step Time Lambda 54500000 1090000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97161e+03 1.18315e+04 1.77157e+01 4.88810e+01 -8.85537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35195e+04 -1.49772e+04 -1.22181e+05 3.06445e+04 -9.15362e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 -3.68138e+01 2.01980e-04 DD step 54504999 load imb.: force 2.8% Step Time Lambda 54505000 1090100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24000e+03 1.22877e+04 1.79057e+01 6.58767e+01 -8.97817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47368e+04 -1.53107e+04 -1.24218e+05 3.08582e+04 -9.33595e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 3.47646e+00 2.08924e-04 DD step 54509999 load imb.: force 4.6% Step Time Lambda 54510000 1090200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87899e+03 1.17008e+04 1.88166e+01 7.90239e+01 -8.88335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40367e+04 -1.49378e+04 -1.23130e+05 3.07114e+04 -9.24190e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -1.07319e+02 2.01638e-04 DD step 54514999 load imb.: force 1.5% Step Time Lambda 54515000 1090300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03248e+03 1.15576e+04 1.35234e+01 5.58278e+01 -8.91029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36778e+04 -1.49662e+04 -1.23087e+05 3.08916e+04 -9.21957e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 -3.65323e+01 1.95894e-04 DD step 54519999 load imb.: force 3.8% Step Time Lambda 54520000 1090400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85853e+03 1.20500e+04 3.63723e+01 5.43293e+01 -8.92585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42832e+04 -1.50224e+04 -1.23565e+05 3.06588e+04 -9.29059e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 -4.98870e+01 1.88430e-04 DD step 54524999 load imb.: force 3.9% Step Time Lambda 54525000 1090500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28944e+03 1.19438e+04 3.47798e+01 6.66493e+01 -8.91232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45215e+04 -1.52265e+04 -1.23537e+05 3.01446e+04 -9.33920e+04 Temperature Pressure (bar) Constr. rmsd 2.95239e+02 -2.87478e+01 1.91238e-04 DD step 54529999 load imb.: force 2.3% Step Time Lambda 54530000 1090600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91357e+03 1.18875e+04 2.27015e+01 6.61529e+01 -8.94391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33365e+04 -1.49923e+04 -1.22878e+05 3.03197e+04 -9.25583e+04 Temperature Pressure (bar) Constr. rmsd 2.96954e+02 -1.43975e+02 1.97743e-04 DD step 54534999 load imb.: force 2.5% Step Time Lambda 54535000 1090700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03647e+03 1.17822e+04 2.27198e+01 6.16913e+01 -8.89848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35777e+04 -1.49558e+04 -1.22615e+05 3.03461e+04 -9.22692e+04 Temperature Pressure (bar) Constr. rmsd 2.97213e+02 4.79401e+01 1.90241e-04 DD step 54539999 load imb.: force 2.4% Step Time Lambda 54540000 1090800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.17806e+04 2.67222e+01 5.61782e+01 -8.96391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.50752e+04 -1.23635e+05 3.06581e+04 -9.29772e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 6.06691e+01 1.92149e-04 DD step 54544999 load imb.: force 4.2% Step Time Lambda 54545000 1090900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97006e+03 1.20018e+04 1.76047e+01 3.97485e+01 -8.92629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43244e+04 -1.50929e+04 -1.23651e+05 3.06870e+04 -9.29640e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 2.87650e+01 1.92875e-04 DD step 54549999 load imb.: force 3.0% Step Time Lambda 54550000 1091000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09095e+03 1.17017e+04 1.87173e+01 5.78403e+01 -8.95334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36957e+04 -1.49731e+04 -1.23333e+05 3.03561e+04 -9.29768e+04 Temperature Pressure (bar) Constr. rmsd 2.97311e+02 -1.08011e+02 1.91521e-04 DD step 54554999 load imb.: force 1.5% Step Time Lambda 54555000 1091100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11414e+03 1.18173e+04 1.54639e+01 5.12513e+01 -8.91528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41778e+04 -1.49739e+04 -1.23306e+05 2.99290e+04 -9.33772e+04 Temperature Pressure (bar) Constr. rmsd 2.93128e+02 7.00399e+01 1.80254e-04 DD step 54559999 load imb.: force 3.0% Step Time Lambda 54560000 1091200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96294e+03 1.20734e+04 1.98747e+01 9.52246e+01 -8.91291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40494e+04 -1.51941e+04 -1.23221e+05 3.04675e+04 -9.27538e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 4.41244e+00 2.00962e-04 DD step 54564999 load imb.: force 5.0% Step Time Lambda 54565000 1091300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96782e+03 1.20163e+04 1.36770e+01 7.19172e+01 -8.89563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43362e+04 -1.50385e+04 -1.23261e+05 3.07074e+04 -9.25539e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 -3.22990e+01 1.98712e-04 DD step 54569999 load imb.: force 2.7% Step Time Lambda 54570000 1091400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13113e+03 1.18692e+04 1.49271e+01 8.73988e+01 -8.96410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40833e+04 -1.50223e+04 -1.23644e+05 3.04494e+04 -9.31945e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 3.42361e+01 1.97301e-04 DD step 54574999 load imb.: force 3.3% Step Time Lambda 54575000 1091500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06980e+03 1.18243e+04 1.42615e+01 5.50627e+01 -8.93703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36813e+04 -1.50519e+04 -1.23140e+05 3.07342e+04 -9.24060e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 -6.07341e+01 1.95765e-04 DD step 54579999 load imb.: force 1.3% Step Time Lambda 54580000 1091600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17879e+03 1.18924e+04 2.82930e+01 5.91358e+01 -8.96337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37997e+04 -1.48526e+04 -1.23127e+05 3.05085e+04 -9.26189e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 4.67092e-01 1.91655e-04 DD step 54584999 load imb.: force 2.0% Step Time Lambda 54585000 1091700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03485e+03 1.18456e+04 1.05587e+01 6.26286e+01 -8.94199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37551e+04 -1.50325e+04 -1.23254e+05 3.10566e+04 -9.21974e+04 Temperature Pressure (bar) Constr. rmsd 3.04172e+02 -5.77804e+01 1.96952e-04 DD step 54589999 load imb.: force 2.2% Step Time Lambda 54590000 1091800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10570e+03 1.17608e+04 1.67062e+01 4.72045e+01 -8.91122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.50484e+04 -1.23586e+05 3.04261e+04 -9.31596e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 5.63069e+01 1.97457e-04 DD step 54594999 load imb.: force 3.2% Step Time Lambda 54595000 1091900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18016e+03 1.18103e+04 1.95977e+01 3.88973e+01 -8.91907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36333e+04 -1.50417e+04 -1.22817e+05 3.05737e+04 -9.22432e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 2.86550e+01 1.86895e-04 DD step 54599999 load imb.: force 1.5% Step Time Lambda 54600000 1092000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95861e+03 1.19421e+04 1.68141e+01 5.45460e+01 -8.91953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44642e+04 -1.51700e+04 -1.23857e+05 3.06943e+04 -9.31632e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 -3.96071e+01 1.91769e-04 DD step 54604999 load imb.: force 2.6% Step Time Lambda 54605000 1092100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02150e+03 1.20299e+04 1.62112e+01 7.47376e+01 -8.90091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45907e+04 -1.51031e+04 -1.23561e+05 3.04641e+04 -9.30965e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 -3.83577e+00 1.87688e-04 DD step 54609999 load imb.: force 3.6% Step Time Lambda 54610000 1092200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12723e+03 1.17170e+04 7.46122e+00 7.70123e+01 -8.97058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38863e+04 -1.50118e+04 -1.23675e+05 3.05660e+04 -9.31092e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 4.74176e+01 2.03090e-04 DD step 54614999 load imb.: force 3.0% Step Time Lambda 54615000 1092300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00172e+03 1.18657e+04 1.84831e+01 7.42397e+01 -8.95042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35690e+04 -1.49069e+04 -1.23020e+05 3.07345e+04 -9.22855e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -1.68268e+00 2.03752e-04 DD step 54619999 load imb.: force 2.8% Step Time Lambda 54620000 1092400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81689e+03 1.17724e+04 1.38922e+01 8.38538e+01 -8.87734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37561e+04 -1.48164e+04 -1.22659e+05 3.04209e+04 -9.22380e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -1.67687e+01 1.99382e-04 DD step 54624999 load imb.: force 1.8% Step Time Lambda 54625000 1092500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99514e+03 1.16665e+04 3.01020e+01 8.31669e+01 -8.94936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35276e+04 -1.48328e+04 -1.23079e+05 3.06488e+04 -9.24303e+04 Temperature Pressure (bar) Constr. rmsd 3.00178e+02 1.56033e+00 1.89371e-04 DD step 54629999 load imb.: force 3.5% Step Time Lambda 54630000 1092600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84635e+03 1.18578e+04 1.73508e+01 6.87088e+01 -8.92082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42442e+04 -1.50523e+04 -1.23715e+05 3.04201e+04 -9.32944e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 3.65385e+01 1.93270e-04 DD step 54634999 load imb.: force 3.7% Step Time Lambda 54635000 1092700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90554e+03 1.17646e+04 1.30341e+01 6.95732e+01 -8.91032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37901e+04 -1.48577e+04 -1.22998e+05 3.06868e+04 -9.23115e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 -3.98776e+01 1.93344e-04 DD step 54639999 load imb.: force 2.6% Step Time Lambda 54640000 1092800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93688e+03 1.18565e+04 9.57052e+00 5.31024e+01 -8.93295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43068e+04 -1.49960e+04 -1.23776e+05 3.09943e+04 -9.27819e+04 Temperature Pressure (bar) Constr. rmsd 3.03562e+02 5.69214e+01 2.00027e-04 DD step 54644999 load imb.: force 3.7% Step Time Lambda 54645000 1092900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17841e+03 1.18426e+04 1.47779e+01 5.40966e+01 -8.98505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33637e+04 -1.49566e+04 -1.23081e+05 3.03452e+04 -9.27357e+04 Temperature Pressure (bar) Constr. rmsd 2.97204e+02 -5.73008e+01 1.98646e-04 Writing checkpoint, step 54648670 at Mon Mar 9 13:34:23 2015 DD step 54649999 load imb.: force 2.8% Step Time Lambda 54650000 1093000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12108e+03 1.17927e+04 1.31706e+01 5.09670e+01 -8.90489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38779e+04 -1.49217e+04 -1.22871e+05 3.08131e+04 -9.20575e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 7.67448e+01 2.00328e-04 DD step 54654999 load imb.: force 3.7% Step Time Lambda 54655000 1093100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93439e+03 1.20677e+04 1.69696e+01 5.65789e+01 -8.83949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49582e+04 -1.51204e+04 -1.23398e+05 3.05666e+04 -9.28313e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 1.72958e+02 2.08688e-04 DD step 54659999 load imb.: force 3.1% Step Time Lambda 54660000 1093200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01686e+03 1.19835e+04 1.67555e+01 4.78400e+01 -8.93141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39138e+04 -1.49984e+04 -1.23161e+05 3.07986e+04 -9.23628e+04 Temperature Pressure (bar) Constr. rmsd 3.01645e+02 2.61184e+01 1.98237e-04 DD step 54664999 load imb.: force 2.6% Step Time Lambda 54665000 1093300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93567e+03 1.17938e+04 3.52670e+01 6.70457e+01 -8.98120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40029e+04 -1.48557e+04 -1.23839e+05 3.06866e+04 -9.31524e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 -7.22477e+01 1.89392e-04 DD step 54669999 load imb.: force 4.2% Step Time Lambda 54670000 1093400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91370e+03 1.17693e+04 2.57235e+01 3.37004e+01 -8.91998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40883e+04 -1.51090e+04 -1.23655e+05 3.04732e+04 -9.31814e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 4.86455e+01 2.05916e-04 DD step 54674999 load imb.: force 3.6% Step Time Lambda 54675000 1093500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06579e+03 1.18263e+04 2.13755e+01 6.25871e+01 -8.89535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44000e+04 -1.49273e+04 -1.23305e+05 3.07092e+04 -9.25956e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 5.04140e+01 1.97074e-04 DD step 54679999 load imb.: force 1.2% Step Time Lambda 54680000 1093600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09058e+03 1.21023e+04 2.72046e+01 4.82340e+01 -8.91913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42166e+04 -1.51083e+04 -1.23248e+05 3.01901e+04 -9.30578e+04 Temperature Pressure (bar) Constr. rmsd 2.95685e+02 1.78190e+01 1.96285e-04 DD step 54684999 load imb.: force 2.7% Step Time Lambda 54685000 1093700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92793e+03 1.18146e+04 2.87871e+01 5.98176e+01 -8.91227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33993e+04 -1.49930e+04 -1.22684e+05 3.04175e+04 -9.22663e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -1.47644e+01 1.94841e-04 DD step 54689999 load imb.: force 3.6% Step Time Lambda 54690000 1093800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91662e+03 1.18483e+04 1.57924e+01 5.64186e+01 -8.92151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43105e+04 -1.49359e+04 -1.23624e+05 3.09632e+04 -9.26612e+04 Temperature Pressure (bar) Constr. rmsd 3.03257e+02 1.95093e+00 2.07213e-04 DD step 54694999 load imb.: force 2.3% Step Time Lambda 54695000 1093900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93450e+03 1.19521e+04 1.78335e+01 6.80780e+01 -8.93377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38683e+04 -1.49541e+04 -1.23188e+05 3.02325e+04 -9.29551e+04 Temperature Pressure (bar) Constr. rmsd 2.96100e+02 4.21585e+00 2.01630e-04 DD step 54699999 load imb.: force 3.5% Step Time Lambda 54700000 1094000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01022e+03 1.17931e+04 1.61196e+01 5.75705e+01 -8.93789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41345e+04 -1.49555e+04 -1.23592e+05 3.06920e+04 -9.28998e+04 Temperature Pressure (bar) Constr. rmsd 3.00601e+02 9.13365e+01 2.04388e-04 DD step 54704999 load imb.: force 2.8% Step Time Lambda 54705000 1094100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26661e+03 1.19201e+04 1.17082e+01 5.20057e+01 -8.95860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40684e+04 -1.52282e+04 -1.23632e+05 3.08247e+04 -9.28075e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 2.37814e+01 1.98818e-04 DD step 54709999 load imb.: force 2.4% Step Time Lambda 54710000 1094200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13668e+03 1.18276e+04 8.28215e+00 3.79724e+01 -8.95421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38806e+04 -1.49411e+04 -1.23353e+05 3.08249e+04 -9.25284e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 -6.66002e+01 2.11262e-04 DD step 54714999 load imb.: force 2.9% Step Time Lambda 54715000 1094300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03338e+03 1.20456e+04 3.17388e+01 8.72740e+01 -8.92865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40726e+04 -1.52204e+04 -1.23381e+05 3.07042e+04 -9.26772e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 -2.55645e+01 1.99460e-04 DD step 54719999 load imb.: force 2.1% Step Time Lambda 54720000 1094400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93655e+03 1.19538e+04 1.93347e+01 4.83988e+01 -8.88479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47144e+04 -1.51096e+04 -1.23714e+05 3.02505e+04 -9.34634e+04 Temperature Pressure (bar) Constr. rmsd 2.96276e+02 6.15015e+01 1.85806e-04 DD step 54724999 load imb.: force 5.4% Step Time Lambda 54725000 1094500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17617e+03 1.19664e+04 2.54344e+01 5.69667e+01 -8.96747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41344e+04 -1.49856e+04 -1.23570e+05 3.12937e+04 -9.22759e+04 Temperature Pressure (bar) Constr. rmsd 3.06494e+02 6.59511e+01 2.15619e-04 DD step 54729999 load imb.: force 4.1% Step Time Lambda 54730000 1094600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15405e+03 1.17775e+04 2.44448e+01 6.25207e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39577e+04 -1.49747e+04 -1.23102e+05 3.03955e+04 -9.27062e+04 Temperature Pressure (bar) Constr. rmsd 2.97697e+02 4.33529e+01 1.90356e-04 DD step 54734999 load imb.: force 2.4% Step Time Lambda 54735000 1094700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29696e+03 1.20040e+04 2.28261e+01 5.00254e+01 -8.94048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42660e+04 -1.51101e+04 -1.23407e+05 3.05174e+04 -9.28898e+04 Temperature Pressure (bar) Constr. rmsd 2.98890e+02 6.88316e+01 1.99966e-04 DD step 54739999 load imb.: force 1.5% Step Time Lambda 54740000 1094800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20944e+03 1.18824e+04 2.68081e+01 6.64077e+01 -8.97095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38166e+04 -1.49982e+04 -1.23339e+05 3.04405e+04 -9.28986e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 -4.68025e+01 1.98135e-04 DD step 54744999 load imb.: force 3.7% Step Time Lambda 54745000 1094900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99458e+03 1.19301e+04 2.69833e+01 4.77599e+01 -8.96737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38335e+04 -1.50824e+04 -1.23590e+05 3.11633e+04 -9.24269e+04 Temperature Pressure (bar) Constr. rmsd 3.05216e+02 6.04394e+01 1.99589e-04 DD step 54749999 load imb.: force 2.7% Step Time Lambda 54750000 1095000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24062e+03 1.20553e+04 2.89503e+01 8.22207e+01 -8.88669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41269e+04 -1.52409e+04 -1.22828e+05 3.09439e+04 -9.18837e+04 Temperature Pressure (bar) Constr. rmsd 3.03068e+02 -1.27742e+01 2.07557e-04 DD step 54754999 load imb.: force 2.9% Step Time Lambda 54755000 1095100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92245e+03 1.18760e+04 1.57570e+01 7.68668e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30454e+04 -1.49151e+04 -1.22325e+05 3.05728e+04 -9.17517e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 -7.42111e+01 1.90270e-04 DD step 54759999 load imb.: force 2.6% Step Time Lambda 54760000 1095200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89612e+03 1.18771e+04 1.76717e+01 6.69458e+01 -8.96987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35113e+04 -1.49366e+04 -1.23289e+05 3.02823e+04 -9.30064e+04 Temperature Pressure (bar) Constr. rmsd 2.96588e+02 -2.44218e+01 1.81719e-04 DD step 54764999 load imb.: force 3.6% Step Time Lambda 54765000 1095300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04004e+03 1.20244e+04 1.26916e+01 5.96982e+01 -8.93513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36940e+04 -1.50175e+04 -1.22926e+05 3.01276e+04 -9.27984e+04 Temperature Pressure (bar) Constr. rmsd 2.95073e+02 -1.39154e+01 1.95813e-04 DD step 54769999 load imb.: force 1.8% Step Time Lambda 54770000 1095400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17896e+03 1.20350e+04 1.21416e+01 4.47875e+01 -8.93853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41958e+04 -1.51204e+04 -1.23431e+05 3.11717e+04 -9.22589e+04 Temperature Pressure (bar) Constr. rmsd 3.05299e+02 1.18030e+02 1.97205e-04 DD step 54774999 load imb.: force 1.9% Step Time Lambda 54775000 1095500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01375e+03 1.18224e+04 1.51691e+01 4.17554e+01 -8.90403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41001e+04 -1.50236e+04 -1.23271e+05 3.06075e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 1.10584e+01 1.98243e-04 DD step 54779999 load imb.: force 3.9% Step Time Lambda 54780000 1095600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93894e+03 1.17474e+04 1.18254e+01 6.52567e+01 -8.90537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33998e+04 -1.49123e+04 -1.22602e+05 3.08950e+04 -9.17074e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 4.98435e+00 1.99288e-04 DD step 54784999 load imb.: force 3.4% Step Time Lambda 54785000 1095700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00756e+03 1.15860e+04 1.98919e+01 5.58882e+01 -8.92076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36370e+04 -1.48921e+04 -1.23067e+05 3.11354e+04 -9.19320e+04 Temperature Pressure (bar) Constr. rmsd 3.04943e+02 3.60598e+01 2.10909e-04 DD step 54789999 load imb.: force 1.8% Step Time Lambda 54790000 1095800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22445e+03 1.17104e+04 2.08764e+01 4.67745e+01 -8.95327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40202e+04 -1.49771e+04 -1.23528e+05 3.03359e+04 -9.31917e+04 Temperature Pressure (bar) Constr. rmsd 2.97113e+02 1.01358e+02 1.91707e-04 DD step 54794999 load imb.: force 2.7% Step Time Lambda 54795000 1095900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96952e+03 1.21246e+04 1.74048e+01 5.18521e+01 -8.92270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47292e+04 -1.51030e+04 -1.23896e+05 3.07377e+04 -9.31581e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 2.96248e+01 2.00049e-04 DD step 54799999 load imb.: force 3.8% Step Time Lambda 54800000 1096000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24615e+03 1.17182e+04 9.01805e+00 4.59289e+01 -8.94070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40534e+04 -1.50391e+04 -1.23480e+05 3.04326e+04 -9.30475e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 1.42174e+02 1.91806e-04 DD step 54804999 load imb.: force 2.5% Step Time Lambda 54805000 1096100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21560e+03 1.17828e+04 2.50450e+01 5.72317e+01 -8.89066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41958e+04 -1.50321e+04 -1.23054e+05 3.06878e+04 -9.23660e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 3.15710e+01 1.80018e-04 DD step 54809999 load imb.: force 2.9% Step Time Lambda 54810000 1096200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10679e+03 1.17726e+04 1.67944e+01 6.49269e+01 -8.92603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37493e+04 -1.48742e+04 -1.22923e+05 3.06444e+04 -9.22783e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 -1.20049e+01 1.90829e-04 DD step 54814999 load imb.: force 3.2% Step Time Lambda 54815000 1096300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02725e+03 1.20290e+04 3.24695e+01 5.22105e+01 -8.93327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47665e+04 -1.51818e+04 -1.24140e+05 3.07810e+04 -9.33591e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 1.70696e+00 2.14367e-04 DD step 54819999 load imb.: force 3.9% Step Time Lambda 54820000 1096400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02105e+03 1.18616e+04 1.34931e+01 8.51992e+01 -8.99238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32850e+04 -1.48345e+04 -1.23062e+05 3.06113e+04 -9.24507e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -7.17754e-01 2.02629e-04 DD step 54824999 load imb.: force 2.2% Step Time Lambda 54825000 1096500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13628e+03 1.19006e+04 9.95135e+00 4.87933e+01 -8.91668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43161e+04 -1.50853e+04 -1.23473e+05 3.02764e+04 -9.31961e+04 Temperature Pressure (bar) Constr. rmsd 2.96531e+02 1.11981e+02 1.94045e-04 DD step 54829999 load imb.: force 1.3% Step Time Lambda 54830000 1096600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01738e+03 1.20105e+04 1.67465e+01 6.18417e+01 -8.89492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44770e+04 -1.50588e+04 -1.23379e+05 3.04628e+04 -9.29158e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 6.21899e+01 1.84997e-04 DD step 54834999 load imb.: force 2.3% Step Time Lambda 54835000 1096700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09587e+03 1.18195e+04 9.60394e+00 5.80948e+01 -8.91885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44550e+04 -1.50190e+04 -1.23679e+05 3.03959e+04 -9.32836e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 9.25963e+01 1.89303e-04 DD step 54839999 load imb.: force 2.9% Step Time Lambda 54840000 1096800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89877e+03 1.20128e+04 1.53812e+01 8.21766e+01 -8.93897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40103e+04 -1.51493e+04 -1.23540e+05 3.02988e+04 -9.32413e+04 Temperature Pressure (bar) Constr. rmsd 2.96750e+02 -8.25876e+01 2.00236e-04 DD step 54844999 load imb.: force 1.6% Step Time Lambda 54845000 1096900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95667e+03 1.20565e+04 2.94199e+01 6.42944e+01 -8.97109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39708e+04 -1.50713e+04 -1.23646e+05 3.05340e+04 -9.31121e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 -4.34324e+01 1.99959e-04 Writing checkpoint, step 54848085 at Mon Mar 9 13:49:23 2015 DD step 54849999 load imb.: force 1.6% Step Time Lambda 54850000 1097000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04992e+03 1.19604e+04 2.11708e+01 5.20741e+01 -8.91678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41481e+04 -1.50555e+04 -1.23288e+05 3.06155e+04 -9.26723e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 1.42417e+01 1.98501e-04 DD step 54854999 load imb.: force 4.5% Step Time Lambda 54855000 1097100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89763e+03 1.18348e+04 1.59508e+01 4.84878e+01 -8.96930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38050e+04 -1.49068e+04 -1.23608e+05 3.03653e+04 -9.32426e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 -1.10174e+02 1.82043e-04 DD step 54859999 load imb.: force 2.7% Step Time Lambda 54860000 1097200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11033e+03 1.20313e+04 1.69239e+01 6.34676e+01 -8.89159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40760e+04 -1.50973e+04 -1.22867e+05 3.11894e+04 -9.16778e+04 Temperature Pressure (bar) Constr. rmsd 3.05473e+02 6.08139e+00 1.96135e-04 DD step 54864999 load imb.: force 2.7% Step Time Lambda 54865000 1097300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23924e+03 1.20138e+04 1.48946e+01 6.62545e+01 -8.88227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36923e+04 -1.50366e+04 -1.22218e+05 3.08438e+04 -9.13737e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 -4.25131e+00 1.89445e-04 DD step 54869999 load imb.: force 1.6% Step Time Lambda 54870000 1097400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98909e+03 1.21005e+04 1.12978e+01 5.67266e+01 -8.94661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39196e+04 -1.50476e+04 -1.23276e+05 3.04735e+04 -9.28022e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 -6.61423e+01 2.05000e-04 DD step 54874999 load imb.: force 4.2% Step Time Lambda 54875000 1097500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03935e+03 1.17471e+04 1.61316e+01 6.75297e+01 -8.91222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36410e+04 -1.48400e+04 -1.22733e+05 3.04589e+04 -9.22742e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 6.73997e+01 1.99573e-04 DD step 54879999 load imb.: force 2.3% Step Time Lambda 54880000 1097600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99483e+03 1.18557e+04 3.23234e+01 5.47852e+01 -8.86198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41982e+04 -1.49822e+04 -1.22863e+05 3.08022e+04 -9.20603e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 -3.64348e+01 2.02844e-04 DD step 54884999 load imb.: force 1.9% Step Time Lambda 54885000 1097700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08649e+03 1.19169e+04 2.51058e+01 5.99859e+01 -8.91034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39312e+04 -1.50518e+04 -1.22998e+05 3.06661e+04 -9.23319e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 7.32377e+01 1.93010e-04 DD step 54889999 load imb.: force 1.4% Step Time Lambda 54890000 1097800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81843e+03 1.17837e+04 1.77263e+01 4.27945e+01 -8.85810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41926e+04 -1.48741e+04 -1.22985e+05 3.06986e+04 -9.22864e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 6.59733e+01 1.82849e-04 DD step 54894999 load imb.: force 4.5% Step Time Lambda 54895000 1097900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06178e+03 1.17849e+04 1.15090e+01 7.06988e+01 -8.90177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40101e+04 -1.50062e+04 -1.23105e+05 3.05924e+04 -9.25127e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 -1.61577e+01 2.00786e-04 DD step 54899999 load imb.: force 2.2% Step Time Lambda 54900000 1098000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99497e+03 1.17322e+04 1.79056e+01 7.16443e+01 -8.90699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35196e+04 -1.49301e+04 -1.22703e+05 3.11561e+04 -9.15467e+04 Temperature Pressure (bar) Constr. rmsd 3.05146e+02 -2.94672e+01 1.95820e-04 DD step 54904999 load imb.: force 2.9% Step Time Lambda 54905000 1098100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93976e+03 1.17193e+04 1.14884e+01 6.24586e+01 -8.90100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40940e+04 -1.49681e+04 -1.23339e+05 3.08460e+04 -9.24931e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 2.41097e+01 2.03695e-04 DD step 54909999 load imb.: force 2.7% Step Time Lambda 54910000 1098200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04900e+03 1.16289e+04 1.13347e+01 7.12576e+01 -8.95659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36913e+04 -1.48197e+04 -1.23316e+05 3.03748e+04 -9.29416e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 -7.20489e+01 1.93745e-04 DD step 54914999 load imb.: force 2.7% Step Time Lambda 54915000 1098300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98298e+03 1.16778e+04 1.35860e+01 7.72481e+01 -8.94663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36047e+04 -1.48546e+04 -1.23174e+05 3.05091e+04 -9.26650e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 1.09758e+02 1.95311e-04 DD step 54919999 load imb.: force 2.6% Step Time Lambda 54920000 1098400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13374e+03 1.19831e+04 3.81190e+01 7.96361e+01 -8.95134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42885e+04 -1.50774e+04 -1.23645e+05 3.08628e+04 -9.27820e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 7.82169e+01 2.10304e-04 DD step 54924999 load imb.: force 1.2% Step Time Lambda 54925000 1098500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10510e+03 1.19007e+04 2.22073e+01 7.47519e+01 -8.87009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.50217e+04 -1.22812e+05 3.07907e+04 -9.20217e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 7.80817e+01 2.12040e-04 DD step 54929999 load imb.: force 2.4% Step Time Lambda 54930000 1098600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13487e+03 1.18447e+04 2.57742e+01 5.87273e+01 -8.90337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32657e+04 -1.49502e+04 -1.22186e+05 3.00129e+04 -9.21726e+04 Temperature Pressure (bar) Constr. rmsd 2.93950e+02 7.54401e+01 1.95889e-04 DD step 54934999 load imb.: force 6.1% Step Time Lambda 54935000 1098700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13378e+03 1.17659e+04 1.36636e+01 6.37046e+01 -8.94454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38041e+04 -1.49994e+04 -1.23272e+05 3.14261e+04 -9.18458e+04 Temperature Pressure (bar) Constr. rmsd 3.07790e+02 2.03159e+01 1.95221e-04 DD step 54939999 load imb.: force 1.3% Step Time Lambda 54940000 1098800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97711e+03 1.16731e+04 1.60102e+01 6.36438e+01 -8.93074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32360e+04 -1.48717e+04 -1.22685e+05 3.05588e+04 -9.21265e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 5.63963e+01 2.00434e-04 DD step 54944999 load imb.: force 2.6% Step Time Lambda 54945000 1098900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05552e+03 1.19705e+04 2.88214e+01 4.61177e+01 -8.95022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41880e+04 -1.50526e+04 -1.23642e+05 3.05943e+04 -9.30476e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 1.08218e+01 1.97562e-04 DD step 54949999 load imb.: force 2.8% Step Time Lambda 54950000 1099000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04749e+03 1.19224e+04 1.85383e+01 4.72971e+01 -8.94545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42386e+04 -1.50493e+04 -1.23707e+05 3.06036e+04 -9.31031e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 7.39915e+01 1.94883e-04 DD step 54954999 load imb.: force 4.0% Step Time Lambda 54955000 1099100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06692e+03 1.19500e+04 2.33157e+01 6.72035e+01 -8.94377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47764e+04 -1.51315e+04 -1.24238e+05 3.05092e+04 -9.37290e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -6.10494e+01 1.94751e-04 DD step 54959999 load imb.: force 4.3% Step Time Lambda 54960000 1099200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84979e+03 1.17501e+04 1.09911e+01 4.86804e+01 -8.94959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.49505e+04 -1.23736e+05 3.08714e+04 -9.28642e+04 Temperature Pressure (bar) Constr. rmsd 3.02358e+02 -2.95169e+01 2.04334e-04 DD step 54964999 load imb.: force 3.4% Step Time Lambda 54965000 1099300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93548e+03 1.17664e+04 8.12040e+00 4.62554e+01 -8.89664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.49595e+04 -1.23525e+05 3.06627e+04 -9.28621e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 5.44077e+01 1.91999e-04 DD step 54969999 load imb.: force 2.6% Step Time Lambda 54970000 1099400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94058e+03 1.19315e+04 1.29558e+01 6.43596e+01 -8.95168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38327e+04 -1.48485e+04 -1.23249e+05 3.04903e+04 -9.27583e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 -1.90277e+01 1.97572e-04 DD step 54974999 load imb.: force 4.8% Step Time Lambda 54975000 1099500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91305e+03 1.17605e+04 1.14197e+01 5.52449e+01 -8.91860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40906e+04 -1.48803e+04 -1.23417e+05 3.14265e+04 -9.19901e+04 Temperature Pressure (bar) Constr. rmsd 3.07795e+02 4.59951e+01 2.04959e-04 DD step 54979999 load imb.: force 2.4% Step Time Lambda 54980000 1099600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12915e+03 1.17760e+04 1.33241e+01 6.26678e+01 -8.90035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40660e+04 -1.51475e+04 -1.23236e+05 3.11896e+04 -9.20462e+04 Temperature Pressure (bar) Constr. rmsd 3.05474e+02 1.58437e+02 1.98120e-04 DD step 54984999 load imb.: force 4.7% Step Time Lambda 54985000 1099700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01337e+03 1.19052e+04 1.57950e+01 6.57648e+01 -8.89467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40961e+04 -1.51501e+04 -1.23193e+05 3.04858e+04 -9.27070e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 -3.51163e+01 1.94547e-04 DD step 54989999 load imb.: force 2.5% Step Time Lambda 54990000 1099800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96333e+03 1.16767e+04 1.76295e+01 7.37608e+01 -8.91348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35986e+04 -1.48696e+04 -1.22872e+05 3.04604e+04 -9.24112e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 -2.59053e+00 1.92021e-04 DD step 54994999 load imb.: force 3.2% Step Time Lambda 54995000 1099900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02376e+03 1.20077e+04 1.92152e+01 5.85519e+01 -8.95877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42207e+04 -1.51352e+04 -1.23834e+05 3.04777e+04 -9.33567e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 -1.23258e+01 1.84295e-04 DD step 54999999 load imb.: force 2.0% Step Time Lambda 55000000 1100000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08115e+03 1.18140e+04 1.45208e+01 5.40465e+01 -8.93525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37371e+04 -1.49490e+04 -1.23075e+05 3.06047e+04 -9.24703e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -1.58615e+01 1.96304e-04 DD step 55004999 load imb.: force 2.3% Step Time Lambda 55005000 1100100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21862e+03 1.19461e+04 2.04642e+01 5.42982e+01 -8.90440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44281e+04 -1.50709e+04 -1.23304e+05 3.06022e+04 -9.27013e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 9.78870e+01 2.01265e-04 DD step 55009999 load imb.: force 4.4% Step Time Lambda 55010000 1100200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02795e+03 1.19597e+04 1.29624e+01 5.41221e+01 -8.90864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41546e+04 -1.50708e+04 -1.23257e+05 3.06779e+04 -9.25792e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 8.90107e+01 2.04183e-04 DD step 55014999 load imb.: force 2.0% Step Time Lambda 55015000 1100300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06554e+03 1.19942e+04 1.89703e+01 5.36380e+01 -8.90450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46436e+04 -1.52008e+04 -1.23757e+05 3.04710e+04 -9.32860e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 4.86958e+01 1.92524e-04 DD step 55019999 load imb.: force 3.3% Step Time Lambda 55020000 1100400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15345e+03 1.19351e+04 1.23386e+01 4.75227e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38144e+04 -1.50994e+04 -1.22915e+05 3.08173e+04 -9.20976e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 7.98133e+00 1.94134e-04 DD step 55024999 load imb.: force 3.1% Step Time Lambda 55025000 1100500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14634e+03 1.17391e+04 3.53735e+01 7.46223e+01 -8.92449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39711e+04 -1.49719e+04 -1.23192e+05 3.07956e+04 -9.23968e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 -6.66987e+00 1.95310e-04 DD step 55029999 load imb.: force 1.7% Step Time Lambda 55030000 1100600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88549e+03 1.16915e+04 1.11851e+01 5.04976e+01 -8.94755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38403e+04 -1.48774e+04 -1.23554e+05 3.06544e+04 -9.29000e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 -5.49759e+00 2.02391e-04 DD step 55034999 load imb.: force 2.5% Step Time Lambda 55035000 1100700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94023e+03 1.18918e+04 1.24250e+01 7.74870e+01 -8.95830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38274e+04 -1.49600e+04 -1.23448e+05 3.03718e+04 -9.30765e+04 Temperature Pressure (bar) Constr. rmsd 2.97465e+02 -2.53043e+01 1.91333e-04 DD step 55039999 load imb.: force 2.9% Step Time Lambda 55040000 1100800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12401e+03 1.20583e+04 3.41844e+01 5.94121e+01 -8.95235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50553e+04 -1.51806e+04 -1.24483e+05 3.05650e+04 -9.39185e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 4.90943e+01 2.04911e-04 DD step 55044999 load imb.: force 4.6% Step Time Lambda 55045000 1100900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95814e+03 1.19769e+04 1.52176e+01 8.25202e+01 -8.90365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34920e+04 -1.49881e+04 -1.22484e+05 3.10144e+04 -9.14694e+04 Temperature Pressure (bar) Constr. rmsd 3.03759e+02 6.63032e+01 2.04244e-04 Writing checkpoint, step 55047550 at Mon Mar 9 14:04:23 2015 DD step 55049999 load imb.: force 2.6% Step Time Lambda 55050000 1101000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16166e+03 1.17187e+04 1.27975e+01 4.91135e+01 -8.93757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31553e+04 -1.48385e+04 -1.22427e+05 3.12055e+04 -9.12218e+04 Temperature Pressure (bar) Constr. rmsd 3.05630e+02 -5.95608e+01 1.91891e-04 DD step 55054999 load imb.: force 2.5% Step Time Lambda 55055000 1101100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10334e+03 1.17000e+04 1.32374e+01 5.98344e+01 -9.00410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30583e+04 -1.49050e+04 -1.23128e+05 3.08345e+04 -9.22933e+04 Temperature Pressure (bar) Constr. rmsd 3.01997e+02 -6.35359e+01 2.00325e-04 DD step 55059999 load imb.: force 2.6% Step Time Lambda 55060000 1101200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04634e+03 1.18330e+04 1.47031e+01 9.54175e+01 -8.97690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33019e+04 -1.48690e+04 -1.22950e+05 3.06686e+04 -9.22818e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -1.23016e+02 2.05443e-04 DD step 55064999 load imb.: force 1.5% Step Time Lambda 55065000 1101300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29662e+03 1.19399e+04 2.01244e+01 4.14620e+01 -9.00307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39116e+04 -1.51487e+04 -1.23793e+05 3.09906e+04 -9.28024e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 -3.60949e+01 2.06445e-04 DD step 55069999 load imb.: force 2.1% Step Time Lambda 55070000 1101400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04816e+03 1.17983e+04 1.25821e+01 5.55591e+01 -8.91709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36487e+04 -1.49342e+04 -1.22839e+05 3.03913e+04 -9.24479e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 1.07376e+00 2.09813e-04 DD step 55074999 load imb.: force 2.3% Step Time Lambda 55075000 1101500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80746e+03 1.17770e+04 1.07187e+01 5.11928e+01 -8.92847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42554e+04 -1.49740e+04 -1.23868e+05 3.05922e+04 -9.32756e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 2.63382e+00 1.96737e-04 DD step 55079999 load imb.: force 2.5% Step Time Lambda 55080000 1101600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95850e+03 1.18369e+04 1.66130e+01 7.56996e+01 -8.89169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36986e+04 -1.48361e+04 -1.22564e+05 3.02803e+04 -9.22835e+04 Temperature Pressure (bar) Constr. rmsd 2.96569e+02 -3.68449e+01 1.98844e-04 DD step 55084999 load imb.: force 2.4% Step Time Lambda 55085000 1101700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17668e+03 1.18683e+04 9.22674e+00 7.68737e+01 -8.95514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45758e+04 -1.50745e+04 -1.24071e+05 3.03876e+04 -9.36830e+04 Temperature Pressure (bar) Constr. rmsd 2.97620e+02 1.26366e+02 1.98553e-04 DD step 55089999 load imb.: force 2.0% Step Time Lambda 55090000 1101800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89078e+03 1.21164e+04 9.53808e+00 4.97792e+01 -8.91405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46210e+04 -1.50644e+04 -1.23759e+05 3.06810e+04 -9.30784e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 -9.43781e+01 2.12690e-04 DD step 55094999 load imb.: force 2.0% Step Time Lambda 55095000 1101900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23741e+03 1.18590e+04 1.34789e+01 7.30745e+01 -8.93982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42872e+04 -1.49806e+04 -1.23483e+05 3.05239e+04 -9.29591e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 2.62766e+01 2.07120e-04 DD step 55099999 load imb.: force 1.9% Step Time Lambda 55100000 1102000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16091e+03 1.19042e+04 1.34166e+01 7.10681e+01 -8.91927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.51055e+04 -1.23206e+05 3.08026e+04 -9.24029e+04 Temperature Pressure (bar) Constr. rmsd 3.01684e+02 -1.07321e+02 1.89495e-04 DD step 55104999 load imb.: force 2.3% Step Time Lambda 55105000 1102100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00914e+03 1.19622e+04 1.54031e+01 4.42278e+01 -8.93414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36027e+04 -1.49944e+04 -1.22908e+05 3.09286e+04 -9.19790e+04 Temperature Pressure (bar) Constr. rmsd 3.02918e+02 -1.66111e+01 2.17497e-04 DD step 55109999 load imb.: force 1.7% Step Time Lambda 55110000 1102200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05363e+03 1.19527e+04 1.18583e+01 3.89141e+01 -8.95947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37271e+04 -1.50210e+04 -1.23286e+05 3.04826e+04 -9.28032e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 -1.29874e+02 1.92358e-04 DD step 55114999 load imb.: force 2.5% Step Time Lambda 55115000 1102300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00616e+03 1.18078e+04 1.33215e+01 8.88825e+01 -8.90429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38217e+04 -1.49357e+04 -1.22884e+05 3.05166e+04 -9.23675e+04 Temperature Pressure (bar) Constr. rmsd 2.98882e+02 7.97906e+00 2.00891e-04 DD step 55119999 load imb.: force 2.8% Step Time Lambda 55120000 1102400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01678e+03 1.19252e+04 1.25018e+01 4.09721e+01 -8.86171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43189e+04 -1.48902e+04 -1.22831e+05 3.10448e+04 -9.17860e+04 Temperature Pressure (bar) Constr. rmsd 3.04056e+02 3.26096e+01 2.05772e-04 DD step 55124999 load imb.: force 2.8% Step Time Lambda 55125000 1102500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04593e+03 1.18694e+04 1.58752e+01 6.19187e+01 -8.87914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38482e+04 -1.50073e+04 -1.22654e+05 3.03070e+04 -9.23467e+04 Temperature Pressure (bar) Constr. rmsd 2.96830e+02 -9.11101e+01 1.95020e-04 DD step 55129999 load imb.: force 3.4% Step Time Lambda 55130000 1102600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99959e+03 1.19031e+04 1.90686e+01 3.97943e+01 -8.87747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38877e+04 -1.50342e+04 -1.22735e+05 3.07554e+04 -9.19797e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -2.27481e+01 1.95011e-04 DD step 55134999 load imb.: force 3.0% Step Time Lambda 55135000 1102700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11010e+03 1.19965e+04 9.98892e+00 5.32578e+01 -9.00466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38956e+04 -1.49794e+04 -1.23752e+05 3.09020e+04 -9.28498e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 -3.79630e+01 1.95903e-04 DD step 55139999 load imb.: force 3.7% Step Time Lambda 55140000 1102800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15946e+03 1.18791e+04 2.06832e+01 7.80755e+01 -8.99577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34110e+04 -1.50390e+04 -1.23270e+05 3.06278e+04 -9.26426e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 2.28835e+01 2.09038e-04 DD step 55144999 load imb.: force 2.4% Step Time Lambda 55145000 1102900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10755e+03 1.18485e+04 2.07855e+01 5.79125e+01 -8.98571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33455e+04 -1.48828e+04 -1.23051e+05 3.07232e+04 -9.23274e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 8.14817e+01 1.89245e-04 DD step 55149999 load imb.: force 2.4% Step Time Lambda 55150000 1103000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21774e+03 1.19969e+04 1.94385e+01 4.21438e+01 -8.91369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45702e+04 -1.50677e+04 -1.23499e+05 3.04412e+04 -9.30574e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 5.42657e+01 1.87084e-04 DD step 55154999 load imb.: force 2.7% Step Time Lambda 55155000 1103100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08777e+03 1.20185e+04 1.15843e+01 5.86538e+01 -8.94885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.51029e+04 -1.23621e+05 3.06992e+04 -9.29214e+04 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 -4.79009e+01 2.04032e-04 DD step 55159999 load imb.: force 2.6% Step Time Lambda 55160000 1103200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05960e+03 1.20272e+04 6.39492e+00 4.84569e+01 -8.91490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41714e+04 -1.49346e+04 -1.23113e+05 3.06845e+04 -9.24289e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 1.07364e+00 1.98979e-04 DD step 55164999 load imb.: force 3.0% Step Time Lambda 55165000 1103300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85830e+03 1.19662e+04 1.44361e+01 6.77454e+01 -8.93872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41852e+04 -1.49532e+04 -1.23619e+05 3.06544e+04 -9.29647e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 1.06932e+02 1.97807e-04 DD step 55169999 load imb.: force 3.1% Step Time Lambda 55170000 1103400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14281e+03 1.17585e+04 1.10400e+01 5.04623e+01 -8.97753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35664e+04 -1.49504e+04 -1.23329e+05 3.04875e+04 -9.28418e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 -2.83041e+01 1.94958e-04 DD step 55174999 load imb.: force 2.2% Step Time Lambda 55175000 1103500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82305e+03 1.19912e+04 1.30995e+01 7.18403e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42132e+04 -1.50110e+04 -1.23575e+05 3.08483e+04 -9.27266e+04 Temperature Pressure (bar) Constr. rmsd 3.02131e+02 2.65721e+00 1.90108e-04 DD step 55179999 load imb.: force 1.9% Step Time Lambda 55180000 1103600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99764e+03 1.19820e+04 1.19527e+01 6.21008e+01 -8.93056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41416e+04 -1.51291e+04 -1.23523e+05 3.05083e+04 -9.30144e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 -3.02313e+01 1.89998e-04 DD step 55184999 load imb.: force 2.6% Step Time Lambda 55185000 1103700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23490e+03 1.17825e+04 2.00424e+01 3.67256e+01 -8.91489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37738e+04 -1.48763e+04 -1.22725e+05 3.03927e+04 -9.23322e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 -3.27111e+01 2.00947e-04 DD step 55189999 load imb.: force 2.1% Step Time Lambda 55190000 1103800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92272e+03 1.20274e+04 1.50843e+01 5.27631e+01 -8.88301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42597e+04 -1.49316e+04 -1.23003e+05 3.09911e+04 -9.20122e+04 Temperature Pressure (bar) Constr. rmsd 3.03530e+02 -2.64564e+01 1.93791e-04 DD step 55194999 load imb.: force 3.8% Step Time Lambda 55195000 1103900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08265e+03 1.18105e+04 1.65750e+01 6.06322e+01 -8.91527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35572e+04 -1.48766e+04 -1.22616e+05 3.09860e+04 -9.16301e+04 Temperature Pressure (bar) Constr. rmsd 3.03480e+02 -1.03711e+02 1.99176e-04 DD step 55199999 load imb.: force 1.5% Step Time Lambda 55200000 1104000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16937e+03 1.19429e+04 1.84900e+01 6.15634e+01 -8.93318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38131e+04 -1.49857e+04 -1.22938e+05 3.09182e+04 -9.20201e+04 Temperature Pressure (bar) Constr. rmsd 3.02816e+02 -1.00449e+02 1.99576e-04 DD step 55204999 load imb.: force 3.1% Step Time Lambda 55205000 1104100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09755e+03 1.17665e+04 3.33957e+01 4.18685e+01 -8.94191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37794e+04 -1.48548e+04 -1.23114e+05 3.09848e+04 -9.21291e+04 Temperature Pressure (bar) Constr. rmsd 3.03469e+02 3.76335e+01 1.97085e-04 DD step 55209999 load imb.: force 2.0% Step Time Lambda 55210000 1104200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97245e+03 1.19265e+04 2.91461e+01 7.74867e+01 -8.87985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40664e+04 -1.47895e+04 -1.22649e+05 3.07019e+04 -9.19468e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 -4.80654e+00 1.82414e-04 DD step 55214999 load imb.: force 4.0% Step Time Lambda 55215000 1104300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04566e+03 1.19631e+04 2.13114e+01 7.21037e+01 -8.92804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36503e+04 -1.50805e+04 -1.22909e+05 3.06498e+04 -9.22592e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 1.25177e+01 2.03875e-04 DD step 55219999 load imb.: force 2.2% Step Time Lambda 55220000 1104400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14926e+03 1.18130e+04 2.22848e+01 8.11800e+01 -8.96162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41807e+04 -1.50715e+04 -1.23803e+05 3.02652e+04 -9.35374e+04 Temperature Pressure (bar) Constr. rmsd 2.96421e+02 1.64611e+01 1.92879e-04 DD step 55224999 load imb.: force 3.0% Step Time Lambda 55225000 1104500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92957e+03 1.19286e+04 1.70312e+01 5.05598e+01 -8.91125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35926e+04 -1.49700e+04 -1.22749e+05 3.06069e+04 -9.21425e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 7.44033e+01 2.00995e-04 DD step 55229999 load imb.: force 4.1% Step Time Lambda 55230000 1104600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09056e+03 1.18898e+04 2.28626e+01 9.79083e+01 -8.88518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42306e+04 -1.50751e+04 -1.23056e+05 3.06536e+04 -9.24028e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 6.77239e+01 1.83646e-04 DD step 55234999 load imb.: force 6.4% Step Time Lambda 55235000 1104700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14476e+03 1.19022e+04 1.38322e+01 9.38919e+01 -8.90878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43880e+04 -1.50558e+04 -1.23377e+05 3.04242e+04 -9.29526e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 1.74443e+01 1.88278e-04 DD step 55239999 load imb.: force 2.9% Step Time Lambda 55240000 1104800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93186e+03 1.18990e+04 2.20765e+01 4.47590e+01 -8.91497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41778e+04 -1.48734e+04 -1.23303e+05 3.04952e+04 -9.28082e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 -1.10971e+01 1.81376e-04 DD step 55244999 load imb.: force 3.2% Step Time Lambda 55245000 1104900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06529e+03 1.19931e+04 2.25640e+01 6.15209e+01 -8.96336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37664e+04 -1.50829e+04 -1.23340e+05 3.07151e+04 -9.26253e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 -2.83562e+01 1.94738e-04 Writing checkpoint, step 55246995 at Mon Mar 9 14:19:23 2015 DD step 55249999 load imb.: force 5.3% Step Time Lambda 55250000 1105000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15512e+03 1.19888e+04 1.94704e+01 7.22910e+01 -8.90684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44478e+04 -1.52621e+04 -1.23543e+05 3.06051e+04 -9.29376e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 1.00284e+02 1.96261e-04 DD step 55254999 load imb.: force 1.7% Step Time Lambda 55255000 1105100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09959e+03 1.20340e+04 1.93913e+01 6.41087e+01 -8.88390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38077e+04 -1.50672e+04 -1.22497e+05 3.09402e+04 -9.15565e+04 Temperature Pressure (bar) Constr. rmsd 3.03032e+02 6.48172e+01 2.13863e-04 DD step 55259999 load imb.: force 3.2% Step Time Lambda 55260000 1105200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11924e+03 1.21404e+04 2.52404e+01 6.92873e+01 -8.97218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.52491e+04 -1.24203e+05 3.04812e+04 -9.37221e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 6.78574e+01 1.96920e-04 DD step 55264999 load imb.: force 2.7% Step Time Lambda 55265000 1105300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96979e+03 1.18040e+04 1.14011e+01 4.78132e+01 -8.94053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41459e+04 -1.50473e+04 -1.23765e+05 3.01729e+04 -9.35925e+04 Temperature Pressure (bar) Constr. rmsd 2.95517e+02 2.28342e+01 2.00355e-04 DD step 55269999 load imb.: force 3.4% Step Time Lambda 55270000 1105400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11562e+03 1.18831e+04 2.44766e+01 4.60289e+01 -8.92176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39790e+04 -1.50337e+04 -1.23161e+05 3.05132e+04 -9.26480e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 -2.42299e+01 1.95754e-04 DD step 55274999 load imb.: force 1.5% Step Time Lambda 55275000 1105500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23045e+03 1.18567e+04 2.63506e+01 4.48024e+01 -8.95821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37756e+04 -1.50309e+04 -1.23230e+05 3.07691e+04 -9.24612e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 -1.74566e+01 2.07293e-04 DD step 55279999 load imb.: force 3.0% Step Time Lambda 55280000 1105600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94911e+03 1.18142e+04 1.61208e+01 5.42787e+01 -8.91442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38533e+04 -1.49290e+04 -1.23093e+05 3.08840e+04 -9.22089e+04 Temperature Pressure (bar) Constr. rmsd 3.02481e+02 -1.08487e+02 1.92259e-04 DD step 55284999 load imb.: force 1.5% Step Time Lambda 55285000 1105700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96626e+03 1.20225e+04 1.88297e+01 5.75444e+01 -8.89062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40685e+04 -1.51285e+04 -1.23038e+05 3.04505e+04 -9.25875e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 -6.84825e+01 1.97052e-04 DD step 55289999 load imb.: force 3.3% Step Time Lambda 55290000 1105800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11351e+03 1.16544e+04 1.31929e+01 6.51708e+01 -8.92619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33811e+04 -1.47925e+04 -1.22589e+05 3.04473e+04 -9.21420e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 1.53784e+02 2.02837e-04 DD step 55294999 load imb.: force 3.3% Step Time Lambda 55295000 1105900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10623e+03 1.19783e+04 2.12875e+01 5.89617e+01 -8.94096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40565e+04 -1.51073e+04 -1.23409e+05 3.04193e+04 -9.29893e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 9.85012e+01 2.08061e-04 DD step 55299999 load imb.: force 3.0% Step Time Lambda 55300000 1106000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93111e+03 1.20247e+04 2.73782e+01 5.78452e+01 -8.93671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40864e+04 -1.49177e+04 -1.23330e+05 3.08354e+04 -9.24948e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 -2.61832e+01 1.99493e-04 DD step 55304999 load imb.: force 2.8% Step Time Lambda 55305000 1106100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07036e+03 1.16580e+04 2.60459e+01 6.43188e+01 -8.92771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35320e+04 -1.49809e+04 -1.22971e+05 3.05276e+04 -9.24436e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 6.01220e+00 1.86398e-04 DD step 55309999 load imb.: force 3.0% Step Time Lambda 55310000 1106200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21006e+03 1.19146e+04 1.27733e+01 7.21796e+01 -8.95940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44411e+04 -1.50403e+04 -1.23866e+05 3.05631e+04 -9.33028e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 6.98374e+01 2.02229e-04 DD step 55314999 load imb.: force 3.4% Step Time Lambda 55315000 1106300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40771e+03 1.19878e+04 1.67504e+01 5.17754e+01 -8.95659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40788e+04 -1.51507e+04 -1.23331e+05 3.07500e+04 -9.25814e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 5.94779e+01 1.94165e-04 DD step 55319999 load imb.: force 2.0% Step Time Lambda 55320000 1106400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93407e+03 1.16640e+04 2.75440e+01 6.20551e+01 -8.93755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36750e+04 -1.49585e+04 -1.23321e+05 3.03208e+04 -9.30006e+04 Temperature Pressure (bar) Constr. rmsd 2.96965e+02 4.54469e+01 2.00662e-04 DD step 55324999 load imb.: force 2.1% Step Time Lambda 55325000 1106500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07468e+03 1.20636e+04 1.45445e+01 4.53459e+01 -8.89861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41517e+04 -1.51612e+04 -1.23101e+05 3.10821e+04 -9.20186e+04 Temperature Pressure (bar) Constr. rmsd 3.04422e+02 -1.15242e+02 1.96933e-04 DD step 55329999 load imb.: force 2.2% Step Time Lambda 55330000 1106600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05341e+03 1.21437e+04 1.41288e+01 7.23251e+01 -8.98224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37132e+04 -1.51689e+04 -1.23421e+05 3.03784e+04 -9.30425e+04 Temperature Pressure (bar) Constr. rmsd 2.97530e+02 -8.54139e+01 2.00280e-04 DD step 55334999 load imb.: force 3.6% Step Time Lambda 55335000 1106700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16691e+03 1.19003e+04 1.19523e+01 5.18441e+01 -8.92523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36296e+04 -1.50082e+04 -1.22759e+05 3.10201e+04 -9.17390e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 4.19792e+01 2.05492e-04 DD step 55339999 load imb.: force 2.2% Step Time Lambda 55340000 1106800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01230e+03 1.19334e+04 1.86145e+01 5.44017e+01 -8.85995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38677e+04 -1.50181e+04 -1.22467e+05 3.02154e+04 -9.22512e+04 Temperature Pressure (bar) Constr. rmsd 2.95933e+02 -9.75504e+00 1.79667e-04 DD step 55344999 load imb.: force 3.4% Step Time Lambda 55345000 1106900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09132e+03 1.17390e+04 2.11087e+01 5.74982e+01 -8.92615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35291e+04 -1.50181e+04 -1.22900e+05 3.09301e+04 -9.19696e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 2.62194e+01 1.94380e-04 DD step 55349999 load imb.: force 2.1% Step Time Lambda 55350000 1107000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03672e+03 1.19822e+04 1.66282e+01 5.36227e+01 -8.89401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40186e+04 -1.51114e+04 -1.22981e+05 3.08201e+04 -9.21608e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 7.43520e+01 1.99084e-04 DD step 55354999 load imb.: force 1.4% Step Time Lambda 55355000 1107100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93951e+03 1.18287e+04 1.88448e+01 4.54186e+01 -8.90830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35638e+04 -1.49544e+04 -1.22769e+05 3.07544e+04 -9.20144e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 8.54162e+00 2.03861e-04 DD step 55359999 load imb.: force 2.9% Step Time Lambda 55360000 1107200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00275e+03 1.17907e+04 3.28576e+01 5.37848e+01 -9.00202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37626e+04 -1.49088e+04 -1.23811e+05 3.05647e+04 -9.32468e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 -5.93377e+01 1.91524e-04 DD step 55364999 load imb.: force 2.4% Step Time Lambda 55365000 1107300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90127e+03 1.19031e+04 1.69129e+01 6.99942e+01 -8.88338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37820e+04 -1.49832e+04 -1.22708e+05 3.05986e+04 -9.21091e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 2.61587e+01 1.90248e-04 DD step 55369999 load imb.: force 2.7% Step Time Lambda 55370000 1107400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11634e+03 1.20556e+04 9.63696e+00 6.44552e+01 -8.91521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45880e+04 -1.51834e+04 -1.23677e+05 3.06134e+04 -9.30640e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 4.76429e+01 2.01017e-04 DD step 55374999 load imb.: force 3.2% Step Time Lambda 55375000 1107500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01490e+03 1.20319e+04 6.30616e+00 4.46712e+01 -8.94899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39321e+04 -1.51373e+04 -1.23462e+05 3.12719e+04 -9.21896e+04 Temperature Pressure (bar) Constr. rmsd 3.06280e+02 -7.78665e+01 1.98063e-04 DD step 55379999 load imb.: force 3.3% Step Time Lambda 55380000 1107600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21362e+03 1.20036e+04 1.92032e+01 6.87303e+01 -8.97176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38009e+04 -1.50730e+04 -1.23286e+05 3.05768e+04 -9.27096e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 -3.43298e+01 1.91412e-04 DD step 55384999 load imb.: force 1.8% Step Time Lambda 55385000 1107700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05152e+03 1.18916e+04 2.09506e+01 5.53535e+01 -8.93300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39855e+04 -1.50668e+04 -1.23363e+05 3.03199e+04 -9.30429e+04 Temperature Pressure (bar) Constr. rmsd 2.96956e+02 3.87672e+01 1.95282e-04 DD step 55389999 load imb.: force 4.4% Step Time Lambda 55390000 1107800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98356e+03 1.18281e+04 1.23433e+01 5.59037e+01 -8.93317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41387e+04 -1.48554e+04 -1.23446e+05 3.10776e+04 -9.23682e+04 Temperature Pressure (bar) Constr. rmsd 3.04378e+02 8.79378e+01 1.87708e-04 DD step 55394999 load imb.: force 2.3% Step Time Lambda 55395000 1107900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08175e+03 1.18032e+04 2.88792e+01 7.33766e+01 -8.94962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41537e+04 -1.50961e+04 -1.23759e+05 3.12486e+04 -9.25103e+04 Temperature Pressure (bar) Constr. rmsd 3.06052e+02 8.67444e+01 2.12695e-04 DD step 55399999 load imb.: force 1.6% Step Time Lambda 55400000 1108000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13420e+03 1.18879e+04 7.86487e+00 6.66288e+01 -8.92953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41358e+04 -1.50458e+04 -1.23380e+05 3.05743e+04 -9.28060e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 8.20220e+00 2.06735e-04 DD step 55404999 load imb.: force 3.3% Step Time Lambda 55405000 1108100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06406e+03 1.19473e+04 8.91196e+00 7.70878e+01 -8.93027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40591e+04 -1.49450e+04 -1.23209e+05 3.02682e+04 -9.29412e+04 Temperature Pressure (bar) Constr. rmsd 2.96450e+02 -1.27474e+02 1.99498e-04 DD step 55409999 load imb.: force 3.1% Step Time Lambda 55410000 1108200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94659e+03 1.19905e+04 2.89086e+01 4.55650e+01 -8.84798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44815e+04 -1.50658e+04 -1.23016e+05 3.07686e+04 -9.22470e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 1.54794e+02 2.02043e-04 DD step 55414999 load imb.: force 1.9% Step Time Lambda 55415000 1108300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07449e+03 1.15697e+04 1.55712e+01 5.98392e+01 -8.90218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30212e+04 -1.47088e+04 -1.22032e+05 3.08742e+04 -9.11579e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 1.96692e+01 2.23653e-04 DD step 55419999 load imb.: force 2.5% Step Time Lambda 55420000 1108400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83877e+03 1.19599e+04 2.49726e+01 4.88300e+01 -8.91313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38444e+04 -1.49348e+04 -1.23038e+05 3.05107e+04 -9.25273e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 7.02772e+01 1.95429e-04 DD step 55424999 load imb.: force 1.4% Step Time Lambda 55425000 1108500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89447e+03 1.18586e+04 1.96100e+01 5.47385e+01 -8.90630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42014e+04 -1.50195e+04 -1.23456e+05 3.08585e+04 -9.25979e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 1.20270e+01 1.99239e-04 DD step 55429999 load imb.: force 3.2% Step Time Lambda 55430000 1108600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23934e+03 1.18736e+04 1.11211e+01 5.92482e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37805e+04 -1.51604e+04 -1.23117e+05 3.07196e+04 -9.23977e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 -1.99787e+01 2.12838e-04 DD step 55434999 load imb.: force 1.8% Step Time Lambda 55435000 1108700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40364e+03 1.19069e+04 2.20023e+01 6.55022e+01 -8.93602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42705e+04 -1.51559e+04 -1.23389e+05 3.10001e+04 -9.23885e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 -4.41926e+01 2.01322e-04 DD step 55439999 load imb.: force 2.4% Step Time Lambda 55440000 1108800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98740e+03 1.21576e+04 3.08449e+01 6.02266e+01 -8.94427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42405e+04 -1.51798e+04 -1.23627e+05 3.07399e+04 -9.28869e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 8.77730e+01 2.04766e-04 DD step 55444999 load imb.: force 3.3% Step Time Lambda 55445000 1108900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12683e+03 1.18772e+04 1.69303e+01 6.48652e+01 -8.90893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37970e+04 -1.50724e+04 -1.22873e+05 3.05198e+04 -9.23531e+04 Temperature Pressure (bar) Constr. rmsd 2.98914e+02 -1.72371e+01 1.91347e-04 Writing checkpoint, step 55446400 at Mon Mar 9 14:34:23 2015 DD step 55449999 load imb.: force 2.7% Step Time Lambda 55450000 1109000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18369e+03 1.17834e+04 1.36297e+01 5.68453e+01 -8.96964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36556e+04 -1.48925e+04 -1.23207e+05 3.05298e+04 -9.26772e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 3.66765e+01 1.94124e-04 DD step 55454999 load imb.: force 2.3% Step Time Lambda 55455000 1109100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01308e+03 1.19519e+04 1.37483e+01 2.85904e+01 -8.97140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44751e+04 -1.48747e+04 -1.24056e+05 3.11425e+04 -9.29140e+04 Temperature Pressure (bar) Constr. rmsd 3.05013e+02 7.21577e+01 1.95696e-04 DD step 55459999 load imb.: force 3.5% Step Time Lambda 55460000 1109200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99184e+03 1.18068e+04 1.44700e+01 6.99440e+01 -8.89425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34217e+04 -1.48901e+04 -1.22371e+05 3.03931e+04 -9.19780e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 -2.99413e+01 1.97256e-04 DD step 55464999 load imb.: force 2.6% Step Time Lambda 55465000 1109300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16013e+03 1.18927e+04 1.84719e+01 6.10113e+01 -8.93159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43658e+04 -1.50656e+04 -1.23615e+05 3.03656e+04 -9.32493e+04 Temperature Pressure (bar) Constr. rmsd 2.97404e+02 7.32647e+01 1.91946e-04 DD step 55469999 load imb.: force 2.3% Step Time Lambda 55470000 1109400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98632e+03 1.19767e+04 2.22688e+01 7.56153e+01 -8.95949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38800e+04 -1.50191e+04 -1.23433e+05 3.03124e+04 -9.31208e+04 Temperature Pressure (bar) Constr. rmsd 2.96883e+02 -2.65737e+00 1.86553e-04 DD step 55474999 load imb.: force 2.5% Step Time Lambda 55475000 1109500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96253e+03 1.18918e+04 1.54046e+01 5.71329e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46871e+04 -1.51162e+04 -1.23991e+05 3.05706e+04 -9.34206e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 9.86446e+01 2.00597e-04 DD step 55479999 load imb.: force 3.6% Step Time Lambda 55480000 1109600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03743e+03 1.18745e+04 2.04859e+01 6.42517e+01 -8.95926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35875e+04 -1.49874e+04 -1.23171e+05 3.05696e+04 -9.26012e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 -5.57607e+01 1.94361e-04 DD step 55484999 load imb.: force 2.8% Step Time Lambda 55485000 1109700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03904e+03 1.16403e+04 5.35964e+00 4.89396e+01 -8.93324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34877e+04 -1.48568e+04 -1.22943e+05 3.08339e+04 -9.21094e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 7.68472e+00 1.86443e-04 DD step 55489999 load imb.: force 1.9% Step Time Lambda 55490000 1109800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94940e+03 1.18803e+04 9.85933e+00 4.95390e+01 -8.84343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45580e+04 -1.49710e+04 -1.23074e+05 3.09134e+04 -9.21609e+04 Temperature Pressure (bar) Constr. rmsd 3.02769e+02 7.38567e+00 1.99993e-04 DD step 55494999 load imb.: force 3.0% Step Time Lambda 55495000 1109900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95820e+03 1.19214e+04 1.84369e+01 7.24229e+01 -8.91767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44849e+04 -1.51579e+04 -1.23849e+05 3.08728e+04 -9.29763e+04 Temperature Pressure (bar) Constr. rmsd 3.02371e+02 3.41930e+01 1.91415e-04 DD step 55499999 load imb.: force 2.4% Step Time Lambda 55500000 1110000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97706e+03 1.18495e+04 1.88308e+01 6.54823e+01 -8.92214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36292e+04 -1.49090e+04 -1.22849e+05 3.00926e+04 -9.27561e+04 Temperature Pressure (bar) Constr. rmsd 2.94731e+02 7.64134e+01 1.88729e-04 DD step 55504999 load imb.: force 1.9% Step Time Lambda 55505000 1110100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11006e+03 1.19016e+04 1.03300e+01 7.98762e+01 -8.90624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42766e+04 -1.50659e+04 -1.23303e+05 3.05094e+04 -9.27937e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 6.58570e+01 1.96930e-04 DD step 55509999 load imb.: force 2.3% Step Time Lambda 55510000 1110200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46164e+03 1.18943e+04 1.05518e+01 6.08040e+01 -8.95482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37956e+04 -1.51003e+04 -1.23017e+05 3.07823e+04 -9.22345e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 2.20825e+01 1.87911e-04 DD step 55514999 load imb.: force 3.1% Step Time Lambda 55515000 1110300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98774e+03 1.18172e+04 2.37412e+01 5.17716e+01 -8.95793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39801e+04 -1.50324e+04 -1.23711e+05 3.07098e+04 -9.30016e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 -1.91153e+01 2.01060e-04 DD step 55519999 load imb.: force 1.8% Step Time Lambda 55520000 1110400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90621e+03 1.20028e+04 2.03649e+01 6.27002e+01 -8.86672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36832e+04 -1.50033e+04 -1.22362e+05 3.02261e+04 -9.21356e+04 Temperature Pressure (bar) Constr. rmsd 2.96037e+02 -8.88424e+01 1.96692e-04 DD step 55524999 load imb.: force 2.7% Step Time Lambda 55525000 1110500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99346e+03 1.18447e+04 2.03736e+01 4.79912e+01 -8.90574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.50105e+04 -1.23600e+05 3.07113e+04 -9.28884e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -8.63623e+00 2.04904e-04 DD step 55529999 load imb.: force 2.9% Step Time Lambda 55530000 1110600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13642e+03 1.18357e+04 1.47626e+01 5.24551e+01 -8.95248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36258e+04 -1.50023e+04 -1.23113e+05 3.04965e+04 -9.26169e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 -3.02943e+01 1.98260e-04 DD step 55534999 load imb.: force 3.6% Step Time Lambda 55535000 1110700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97066e+03 1.18482e+04 1.11633e+01 6.23377e+01 -8.92906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45456e+04 -1.49556e+04 -1.23899e+05 3.07272e+04 -9.31721e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 4.98507e+01 2.07474e-04 DD step 55539999 load imb.: force 2.0% Step Time Lambda 55540000 1110800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84898e+03 1.20532e+04 1.62670e+01 5.36109e+01 -8.86087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43383e+04 -1.51261e+04 -1.23101e+05 3.05110e+04 -9.25900e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 -3.31259e+01 2.04964e-04 DD step 55544999 load imb.: force 3.2% Step Time Lambda 55545000 1110900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16480e+03 1.17695e+04 1.70705e+01 5.59630e+01 -8.90872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39126e+04 -1.51040e+04 -1.23096e+05 3.04762e+04 -9.26202e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -4.41341e+01 2.02364e-04 DD step 55549999 load imb.: force 3.0% Step Time Lambda 55550000 1111000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93436e+03 1.17579e+04 1.99222e+01 8.45642e+01 -8.93207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34836e+04 -1.48126e+04 -1.22820e+05 3.07276e+04 -9.20925e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 5.56409e+01 1.87017e-04 DD step 55554999 load imb.: force 2.8% Step Time Lambda 55555000 1111100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89815e+03 1.18315e+04 1.16372e+01 5.47112e+01 -8.95130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41397e+04 -1.50669e+04 -1.23924e+05 3.03012e+04 -9.36224e+04 Temperature Pressure (bar) Constr. rmsd 2.96774e+02 -8.86702e+01 1.89841e-04 DD step 55559999 load imb.: force 2.2% Step Time Lambda 55560000 1111200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07749e+03 1.19246e+04 1.43187e+01 6.66449e+01 -8.99310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39268e+04 -1.50920e+04 -1.23867e+05 3.07508e+04 -9.31158e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 2.50519e+01 2.01545e-04 DD step 55564999 load imb.: force 2.1% Step Time Lambda 55565000 1111300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06739e+03 1.18080e+04 1.72792e+01 6.97600e+01 -8.92204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39822e+04 -1.49720e+04 -1.23212e+05 3.02033e+04 -9.30089e+04 Temperature Pressure (bar) Constr. rmsd 2.95815e+02 -3.26895e+01 1.95397e-04 DD step 55569999 load imb.: force 3.2% Step Time Lambda 55570000 1111400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16828e+03 1.19563e+04 1.32478e+01 5.64203e+01 -8.94990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42196e+04 -1.51262e+04 -1.23651e+05 3.12687e+04 -9.23819e+04 Temperature Pressure (bar) Constr. rmsd 3.06249e+02 3.77351e+01 2.07432e-04 DD step 55574999 load imb.: force 2.8% Step Time Lambda 55575000 1111500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02878e+03 1.18148e+04 1.12287e+01 5.30658e+01 -8.91293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37349e+04 -1.50189e+04 -1.22975e+05 3.06403e+04 -9.23349e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 4.14630e+01 1.93367e-04 DD step 55579999 load imb.: force 1.8% Step Time Lambda 55580000 1111600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11870e+03 1.18791e+04 1.61624e+01 4.96762e+01 -8.93717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35139e+04 -1.51555e+04 -1.22977e+05 3.07861e+04 -9.21913e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 -1.10132e+02 1.87834e-04 DD step 55584999 load imb.: force 2.3% Step Time Lambda 55585000 1111700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19340e+03 1.22040e+04 1.53031e+01 5.53685e+01 -8.92794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40896e+04 -1.51539e+04 -1.23055e+05 3.06223e+04 -9.24325e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 6.90914e+01 2.18078e-04 DD step 55589999 load imb.: force 2.8% Step Time Lambda 55590000 1111800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20043e+03 1.20210e+04 2.49669e+01 7.52038e+01 -8.96542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39687e+04 -1.51133e+04 -1.23415e+05 3.06457e+04 -9.27690e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 -3.42384e+01 1.99327e-04 DD step 55594999 load imb.: force 3.1% Step Time Lambda 55595000 1111900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13426e+03 1.18532e+04 1.75768e+01 6.16134e+01 -8.92002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42078e+04 -1.49896e+04 -1.23331e+05 3.07339e+04 -9.25970e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 3.87196e+01 2.00563e-04 DD step 55599999 load imb.: force 2.5% Step Time Lambda 55600000 1112000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13134e+03 1.17434e+04 1.63084e+01 4.54192e+01 -8.96194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37980e+04 -1.50309e+04 -1.23512e+05 3.04438e+04 -9.30680e+04 Temperature Pressure (bar) Constr. rmsd 2.98169e+02 -7.85163e+01 1.94241e-04 DD step 55604999 load imb.: force 2.7% Step Time Lambda 55605000 1112100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17078e+03 1.18650e+04 2.10182e+01 8.50722e+01 -8.94969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47107e+04 -1.51196e+04 -1.24185e+05 3.06508e+04 -9.35345e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 5.26927e+01 2.06907e-04 DD step 55609999 load imb.: force 2.9% Step Time Lambda 55610000 1112200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10976e+03 1.20659e+04 2.04037e+01 3.89303e+01 -8.96209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47276e+04 -1.51565e+04 -1.24270e+05 3.09243e+04 -9.33457e+04 Temperature Pressure (bar) Constr. rmsd 3.02876e+02 2.19796e+01 2.08319e-04 DD step 55614999 load imb.: force 2.9% Step Time Lambda 55615000 1112300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14112e+03 1.18047e+04 1.72815e+01 5.73873e+01 -8.94283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41324e+04 -1.48902e+04 -1.23430e+05 3.03603e+04 -9.30701e+04 Temperature Pressure (bar) Constr. rmsd 2.97352e+02 9.66682e+00 1.80934e-04 DD step 55619999 load imb.: force 1.1% Step Time Lambda 55620000 1112400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89530e+03 1.19479e+04 2.27734e+01 4.04749e+01 -8.90020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34665e+04 -1.50226e+04 -1.22585e+05 3.02924e+04 -9.22922e+04 Temperature Pressure (bar) Constr. rmsd 2.96687e+02 -8.52989e+01 2.01897e-04 DD step 55624999 load imb.: force 1.0% Step Time Lambda 55625000 1112500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30482e+03 1.16470e+04 1.35106e+01 5.57277e+01 -8.96063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30391e+04 -1.51473e+04 -1.22772e+05 3.15415e+04 -9.12302e+04 Temperature Pressure (bar) Constr. rmsd 3.08921e+02 4.35895e+01 2.02704e-04 DD step 55629999 load imb.: force 1.9% Step Time Lambda 55630000 1112600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09005e+03 1.19253e+04 1.21921e+01 5.34708e+01 -8.90734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40657e+04 -1.50396e+04 -1.23098e+05 3.05019e+04 -9.25959e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 -4.81283e+00 1.84306e-04 DD step 55634999 load imb.: force 2.2% Step Time Lambda 55635000 1112700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04250e+03 1.16698e+04 2.21016e+01 5.98496e+01 -8.97108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36030e+04 -1.48986e+04 -1.23418e+05 3.04064e+04 -9.30118e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 -1.20362e+02 1.93584e-04 DD step 55639999 load imb.: force 2.5% Step Time Lambda 55640000 1112800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19419e+03 1.21099e+04 5.01147e+01 6.97823e+01 -8.90267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47221e+04 -1.52906e+04 -1.23615e+05 3.00792e+04 -9.35362e+04 Temperature Pressure (bar) Constr. rmsd 2.94599e+02 2.27190e+01 1.89843e-04 DD step 55644999 load imb.: force 1.0% Step Time Lambda 55645000 1112900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12598e+03 1.19441e+04 1.86670e+01 5.73303e+01 -8.97127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39569e+04 -1.50833e+04 -1.23607e+05 3.07364e+04 -9.28705e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 4.50501e+01 1.88698e-04 Writing checkpoint, step 55645830 at Mon Mar 9 14:49:23 2015 DD step 55649999 load imb.: force 2.0% Step Time Lambda 55650000 1113000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87769e+03 1.18723e+04 1.74436e+01 6.56426e+01 -8.93424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45219e+04 -1.50965e+04 -1.24128e+05 3.05569e+04 -9.35709e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 8.53752e+01 2.00357e-04 DD step 55654999 load imb.: force 3.5% Step Time Lambda 55655000 1113100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03144e+03 1.17513e+04 1.72367e+01 6.27135e+01 -8.93057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36882e+04 -1.49026e+04 -1.23034e+05 3.03218e+04 -9.27120e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 1.35454e+01 1.96427e-04 DD step 55659999 load imb.: force 2.5% Step Time Lambda 55660000 1113200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95825e+03 1.17549e+04 1.23255e+01 7.00176e+01 -8.94872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33820e+04 -1.49642e+04 -1.23038e+05 3.03970e+04 -9.26409e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 -1.03741e+02 1.87320e-04 DD step 55664999 load imb.: force 2.2% Step Time Lambda 55665000 1113300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25880e+03 1.18835e+04 1.20788e+01 4.98225e+01 -8.96722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37216e+04 -1.50784e+04 -1.23268e+05 3.08444e+04 -9.24236e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 -1.53271e+01 1.97032e-04 Received the INT signal, stopping at the next NS step Step Time Lambda 55668040 1113360.80000 0.00000 Writing checkpoint, step 55668040 at Mon Mar 9 14:51:05 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Thu Apr 2 11:18:51 2015 Host: etna.ii.uib.no pid: 9137 nodeid: 0 nnodes: 7 Gromacs version: VERSION 4.6.6 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_256 FFT library: fftpack (built-in) Large file support: enabled RDTSCP usage: enabled Built on: Wed Aug 13 11:30:34 CEST 2014 Built by: venken@etna.ii.uib.no [CMAKE] Build OS/arch: Linux 2.6.32-431.11.2.el6.x86_64 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Build CPU family: 6 Model: 62 Stepping: 4 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU cc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) C compiler flags: -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer -funroll-all-loops -O3 -DNDEBUG Initializing Domain Decomposition on 7 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 817 818 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 811 817 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Using 0 separate PME nodes, as there are too few total nodes for efficient splitting Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 7 cells with a minimum initial size of 1.500 nm The maximum allowed number of cells is: X 4 Y 4 Z 8 Domain decomposition grid 1 x 1 x 7, separate PME nodes 0 PME domain decomposition: 7 x 1 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 7 MPI threads Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Family: 6 Model: 62 Stepping: 4 Features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 NOTE: The number of threads is not equal to the number of (logical) cores and the -pin option is set to auto: will not pin thread to cores. This can lead to significant performance degradation. Consider using -pin on (and -pinoffset in case you run multiple jobs). Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: Z 1 The initial domain decomposition cell size is: Z 1.82 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.820 nm atoms separated by up to 5 constraints (-rcon) 1.820 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: Z 0.66 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 1D domain decomposition grid 1 x 1 x 7, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 55668040: 617 620 748 707 676 630 634 Grid: 6 x 6 x 4 cells Initial temperature: 299.82 K Started mdrun on node 0 Thu Jan 1 01:00:00 1970 Step Time Lambda 55668040 1113360.80000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94851e+03 1.19067e+04 1.96580e+01 5.18230e+01 -8.93926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43292e+04 -1.50023e+04 -1.23797e+05 3.05908e+04 -9.32067e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 7.85376e+01 0.00000e+00 DD step 55668044 load imb.: force 18.8% DD step 55669999 load imb.: force 23.4% Step Time Lambda 55670000 1113400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05028e+03 1.20386e+04 2.10831e+01 4.82218e+01 -8.91499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40802e+04 -1.50964e+04 -1.23168e+05 3.07453e+04 -9.24229e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 3.72590e+01 1.92610e-04 DD step 55674999 load imb.: force 21.2% Step Time Lambda 55675000 1113500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03997e+03 1.18567e+04 5.43837e+00 4.95506e+01 -8.99966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32634e+04 -1.50291e+04 -1.23337e+05 3.04287e+04 -9.29087e+04 Temperature Pressure (bar) Constr. rmsd 2.98022e+02 5.50764e+01 1.93363e-04 DD step 55679999 load imb.: force 20.1% Step Time Lambda 55680000 1113600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07808e+03 1.18687e+04 1.76545e+01 6.45276e+01 -8.93670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39305e+04 -1.49846e+04 -1.23253e+05 3.01257e+04 -9.31276e+04 Temperature Pressure (bar) Constr. rmsd 2.95054e+02 -7.41392e+01 1.85064e-04 DD step 55684999 load imb.: force 20.8% Step Time Lambda 55685000 1113700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84756e+03 1.18660e+04 3.01250e+01 6.43943e+01 -8.91028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42563e+04 -1.49751e+04 -1.23526e+05 3.08091e+04 -9.27172e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 5.37131e+01 2.04050e-04 DD step 55689999 load imb.: force 21.2% Step Time Lambda 55690000 1113800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95279e+03 1.20752e+04 1.53419e+01 8.27318e+01 -8.91941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40267e+04 -1.52030e+04 -1.23298e+05 3.02299e+04 -9.30678e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 -6.66374e+00 1.90330e-04 DD step 55694999 load imb.: force 20.5% Step Time Lambda 55695000 1113900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16227e+03 1.18457e+04 3.10344e+01 6.49503e+01 -8.90039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30718e+04 -1.50487e+04 -1.22020e+05 3.11536e+04 -9.08669e+04 Temperature Pressure (bar) Constr. rmsd 3.05122e+02 -6.81249e+01 1.98513e-04 Received the INT signal, stopping at the next NS step Step Time Lambda 55699805 1113996.10000 0.00000 Writing checkpoint, step 55699805 at Thu Apr 2 11:21:48 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Thu Apr 2 11:25:04 2015 Host: nid00258 pid: 27930 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 913 914 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 907 913 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Guess for relative PME load: 0.58 Using 0 separate PME nodes, as guessed by mdrun Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 32 cells with a minimum initial size of 1.500 nm The maximum allowed number of cells is: X 4 Y 4 Z 8 Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.55 nm Y 3.10 nm Z 3.21 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.551 nm atoms separated by up to 5 constraints (-rcon) 1.551 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.77 Y 0.39 Z 0.37 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 55699805: 134 151 150 134 136 160 166 136 143 164 149 135 130 143 153 136 133 147 160 136 139 147 154 141 132 166 142 136 137 144 163 135 Grid: 4 x 5 x 5 cells Initial temperature: 302.041 K Started mdrun on node 0 Thu Apr 2 11:25:04 2015 Step Time Lambda 55699805 1113996.10000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25336e+03 1.19765e+04 1.97777e+01 4.74674e+01 -8.93365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42002e+04 -1.51601e+04 -1.23400e+05 3.08146e+04 -9.25851e+04 Temperature Pressure (bar) Constr. rmsd 3.01801e+02 9.72502e+01 0.00000e+00 DD step 55699809 load imb.: force 20.6% DD step 55699999 load imb.: force 21.9% Step Time Lambda 55700000 1114000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28559e+03 1.17859e+04 1.64316e+01 6.12769e+01 -8.89934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36905e+04 -1.49631e+04 -1.22498e+05 3.07529e+04 -9.17450e+04 Temperature Pressure (bar) Constr. rmsd 3.01197e+02 -6.14050e+01 1.88328e-04 DD step 55704999 load imb.: force 23.1% Step Time Lambda 55705000 1114100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05136e+03 1.19010e+04 1.70322e+01 6.47961e+01 -8.92737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40122e+04 -1.51568e+04 -1.23408e+05 3.04036e+04 -9.30048e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 4.27362e+01 2.00078e-04 DD step 55709999 load imb.: force 23.2% Step Time Lambda 55710000 1114200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12524e+03 1.18706e+04 1.34179e+01 4.76871e+01 -8.91482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40281e+04 -1.49964e+04 -1.23116e+05 3.06225e+04 -9.24933e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 1.08950e+02 1.89832e-04 DD step 55714999 load imb.: force 23.7% Step Time Lambda 55715000 1114300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04078e+03 1.18848e+04 1.78615e+01 5.46375e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.51421e+04 -1.23595e+05 3.08401e+04 -9.27545e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 -7.55374e+01 1.97813e-04 DD step 55719999 load imb.: force 20.9% Step Time Lambda 55720000 1114400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01457e+03 1.20306e+04 2.67056e+01 5.33000e+01 -8.93996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43857e+04 -1.52147e+04 -1.23875e+05 3.09878e+04 -9.28868e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 2.88219e+01 1.98955e-04 DD step 55724999 load imb.: force 21.5% Step Time Lambda 55725000 1114500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22749e+03 1.17730e+04 9.13736e+00 6.35525e+01 -8.89761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42945e+04 -1.50433e+04 -1.23241e+05 3.09064e+04 -9.23342e+04 Temperature Pressure (bar) Constr. rmsd 3.02701e+02 2.58957e+01 1.92812e-04 DD step 55729999 load imb.: force 23.7% Step Time Lambda 55730000 1114600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08529e+03 1.20344e+04 9.23471e+00 6.58837e+01 -8.86551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48873e+04 -1.52511e+04 -1.23599e+05 3.07252e+04 -9.28735e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 2.57942e+01 2.08553e-04 DD step 55734999 load imb.: force 29.8% Step Time Lambda 55735000 1114700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02161e+03 1.19611e+04 2.43533e+01 7.01593e+01 -8.97909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44153e+04 -1.50085e+04 -1.24137e+05 3.07839e+04 -9.33536e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 5.71496e+01 1.83870e-04 DD step 55739999 load imb.: force 21.0% Step Time Lambda 55740000 1114800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16698e+03 1.18686e+04 1.37310e+01 4.38184e+01 -8.95115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37789e+04 -1.50678e+04 -1.23265e+05 3.08411e+04 -9.24239e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 -7.70821e+01 2.05095e-04 DD step 55744999 load imb.: force 24.8% Step Time Lambda 55745000 1114900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21477e+03 1.21833e+04 1.37287e+01 6.24551e+01 -8.92841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46531e+04 -1.52262e+04 -1.23689e+05 3.11722e+04 -9.25170e+04 Temperature Pressure (bar) Constr. rmsd 3.05304e+02 -6.92218e+00 2.01518e-04 DD step 55749999 load imb.: force 25.2% Step Time Lambda 55750000 1115000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12622e+03 1.17679e+04 1.97681e+01 5.81716e+01 -8.97849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38973e+04 -1.51711e+04 -1.23881e+05 3.09731e+04 -9.29081e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 6.45886e+01 1.95541e-04 DD step 55754999 load imb.: force 22.5% Step Time Lambda 55755000 1115100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74832e+03 1.17885e+04 2.43625e+01 5.91821e+01 -8.91532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36484e+04 -1.49860e+04 -1.23167e+05 3.04253e+04 -9.27421e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -1.38259e+01 1.93529e-04 DD step 55759999 load imb.: force 25.0% Step Time Lambda 55760000 1115200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34300e+03 1.18411e+04 9.58044e+00 5.74058e+01 -8.94012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34648e+04 -1.50114e+04 -1.22626e+05 3.05277e+04 -9.20986e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 3.14963e+01 2.02772e-04 DD step 55764999 load imb.: force 26.1% Step Time Lambda 55765000 1115300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02427e+03 1.17744e+04 1.87096e+01 3.36739e+01 -8.96345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30431e+04 -1.48696e+04 -1.22696e+05 3.07019e+04 -9.19943e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -1.85758e+01 2.03556e-04 DD step 55769999 load imb.: force 21.3% Step Time Lambda 55770000 1115400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12606e+03 1.18640e+04 2.91911e+01 8.14273e+01 -8.93024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43819e+04 -1.50483e+04 -1.23632e+05 3.10001e+04 -9.26318e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 -1.77685e+01 2.06549e-04 DD step 55774999 load imb.: force 19.4% Step Time Lambda 55775000 1115500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12893e+03 1.18400e+04 1.46915e+01 6.68131e+01 -8.93417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37629e+04 -1.51069e+04 -1.23161e+05 3.06243e+04 -9.25367e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 -1.85453e+01 1.89936e-04 DD step 55779999 load imb.: force 21.7% Step Time Lambda 55780000 1115600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75610e+03 1.20881e+04 1.88905e+01 5.84613e+01 -8.89007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40118e+04 -1.50254e+04 -1.23016e+05 3.05484e+04 -9.24679e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 -2.18677e+01 1.98956e-04 DD step 55784999 load imb.: force 24.7% Step Time Lambda 55785000 1115700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04450e+03 1.21248e+04 2.95975e+01 6.28688e+01 -8.88645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43775e+04 -1.50268e+04 -1.23007e+05 3.04927e+04 -9.25142e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -4.77677e+01 1.95393e-04 DD step 55789999 load imb.: force 23.1% Step Time Lambda 55790000 1115800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02995e+03 1.19544e+04 1.50483e+01 4.57368e+01 -8.86584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36544e+04 -1.51023e+04 -1.22370e+05 3.07404e+04 -9.16296e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 4.96208e+01 2.00170e-04 DD step 55794999 load imb.: force 22.5% Step Time Lambda 55795000 1115900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04436e+03 1.18844e+04 2.03589e+01 7.14761e+01 -8.90823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40756e+04 -1.49347e+04 -1.23072e+05 3.03784e+04 -9.26936e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -2.10033e+01 1.91709e-04 DD step 55799999 load imb.: force 22.0% Step Time Lambda 55800000 1116000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92542e+03 1.18147e+04 1.16980e+01 3.50407e+01 -8.89815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33816e+04 -1.50180e+04 -1.22594e+05 3.09232e+04 -9.16711e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 -4.91269e+01 2.00218e-04 DD step 55804999 load imb.: force 23.2% Step Time Lambda 55805000 1116100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04876e+03 1.17930e+04 1.84322e+01 4.77743e+01 -8.91732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35379e+04 -1.50534e+04 -1.22857e+05 3.09898e+04 -9.18667e+04 Temperature Pressure (bar) Constr. rmsd 3.03518e+02 -2.93075e+01 1.90711e-04 DD step 55809999 load imb.: force 21.5% Step Time Lambda 55810000 1116200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10543e+03 1.20629e+04 1.43856e+01 7.08037e+01 -8.96081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38050e+04 -1.50456e+04 -1.23205e+05 3.04475e+04 -9.27577e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 -4.56381e+01 1.89157e-04 DD step 55814999 load imb.: force 22.8% Step Time Lambda 55815000 1116300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96364e+03 1.19302e+04 1.64522e+01 5.73255e+01 -8.90795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40520e+04 -1.50667e+04 -1.23231e+05 3.04074e+04 -9.28232e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 3.97570e+01 1.89687e-04 DD step 55819999 load imb.: force 23.1% Step Time Lambda 55820000 1116400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03165e+03 1.18645e+04 1.07397e+01 6.63921e+01 -8.88335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42799e+04 -1.50927e+04 -1.23233e+05 3.02808e+04 -9.29520e+04 Temperature Pressure (bar) Constr. rmsd 2.96573e+02 3.14750e+01 1.91853e-04 DD step 55824999 load imb.: force 23.1% Step Time Lambda 55825000 1116500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06512e+03 1.18074e+04 1.19559e+01 6.51768e+01 -8.90875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37934e+04 -1.49649e+04 -1.22896e+05 3.09883e+04 -9.19079e+04 Temperature Pressure (bar) Constr. rmsd 3.03503e+02 8.52726e+00 2.06229e-04 DD step 55829999 load imb.: force 23.2% Step Time Lambda 55830000 1116600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10874e+03 1.19095e+04 1.26878e+01 6.70714e+01 -8.95540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34313e+04 -1.50418e+04 -1.22929e+05 3.05692e+04 -9.23600e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 -4.27210e+01 2.03447e-04 DD step 55834999 load imb.: force 21.8% Step Time Lambda 55835000 1116700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07068e+03 1.18108e+04 3.19151e+01 4.82313e+01 -8.92111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39468e+04 -1.49737e+04 -1.23170e+05 3.06258e+04 -9.25443e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 1.28661e+00 2.06442e-04 DD step 55839999 load imb.: force 20.9% Step Time Lambda 55840000 1116800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12650e+03 1.18497e+04 1.26124e+01 1.11059e+02 -8.98340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.49484e+04 -1.23791e+05 3.06951e+04 -9.30956e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 4.93173e+01 1.79398e-04 DD step 55844999 load imb.: force 19.9% Step Time Lambda 55845000 1116900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96216e+03 1.20118e+04 2.10442e+01 5.64790e+01 -8.94355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39760e+04 -1.51350e+04 -1.23495e+05 3.06604e+04 -9.28346e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 -6.42390e+01 1.94960e-04 DD step 55849999 load imb.: force 22.5% Step Time Lambda 55850000 1117000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04848e+03 1.16859e+04 2.10810e+01 5.78728e+01 -8.90241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39059e+04 -1.50015e+04 -1.23118e+05 3.06466e+04 -9.24717e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 4.10661e+01 1.94070e-04 DD step 55854999 load imb.: force 28.7% Step Time Lambda 55855000 1117100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04865e+03 1.17925e+04 1.53056e+01 5.97284e+01 -8.91747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.49719e+04 -1.23078e+05 3.05384e+04 -9.25393e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 6.82459e+01 1.88846e-04 DD step 55859999 load imb.: force 21.2% Step Time Lambda 55860000 1117200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04883e+03 1.20817e+04 1.20120e+01 4.52074e+01 -8.88921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40113e+04 -1.50663e+04 -1.22782e+05 3.04095e+04 -9.23724e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 -7.47252e+01 1.89365e-04 DD step 55864999 load imb.: force 22.9% Step Time Lambda 55865000 1117300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89059e+03 1.19431e+04 1.96534e+01 6.83656e+01 -8.88386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41137e+04 -1.49900e+04 -1.23021e+05 3.06107e+04 -9.24099e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 2.12851e+01 1.97461e-04 DD step 55869999 load imb.: force 21.8% Step Time Lambda 55870000 1117400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08400e+03 1.20955e+04 1.03208e+01 7.44022e+01 -8.89701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47461e+04 -1.52687e+04 -1.23721e+05 3.05107e+04 -9.32100e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 -9.94871e+01 2.01383e-04 DD step 55874999 load imb.: force 27.8% Step Time Lambda 55875000 1117500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07407e+03 1.21327e+04 2.12311e+01 6.48163e+01 -8.91846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44462e+04 -1.49659e+04 -1.23304e+05 3.07038e+04 -9.26001e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 4.24771e+01 2.08992e-04 DD step 55879999 load imb.: force 26.4% Step Time Lambda 55880000 1117600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14915e+03 1.17962e+04 1.29454e+01 5.23329e+01 -8.92643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37362e+04 -1.49656e+04 -1.22955e+05 3.03506e+04 -9.26049e+04 Temperature Pressure (bar) Constr. rmsd 2.97257e+02 -2.52624e+01 1.87529e-04 DD step 55884999 load imb.: force 24.5% Step Time Lambda 55885000 1117700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01440e+03 1.18041e+04 1.44231e+01 5.02607e+01 -8.92395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42185e+04 -1.49557e+04 -1.23530e+05 3.03674e+04 -9.31631e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 4.79269e+00 2.08901e-04 DD step 55889999 load imb.: force 27.7% Step Time Lambda 55890000 1117800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07770e+03 1.17874e+04 1.42678e+01 7.42224e+01 -8.92409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36950e+04 -1.49158e+04 -1.22898e+05 3.02851e+04 -9.26128e+04 Temperature Pressure (bar) Constr. rmsd 2.96616e+02 9.42610e+01 1.97189e-04 DD step 55894999 load imb.: force 21.1% Step Time Lambda 55895000 1117900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09797e+03 1.20116e+04 1.29317e+01 6.75310e+01 -8.94694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42659e+04 -1.51888e+04 -1.23734e+05 3.10124e+04 -9.27217e+04 Temperature Pressure (bar) Constr. rmsd 3.03739e+02 -3.83187e+01 2.04584e-04 DD step 55899999 load imb.: force 21.3% Step Time Lambda 55900000 1118000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97721e+03 1.18711e+04 1.30551e+01 5.57420e+01 -8.90304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43296e+04 -1.48529e+04 -1.23296e+05 3.08192e+04 -9.24766e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 -4.10732e+01 2.01497e-04 DD step 55904999 load imb.: force 23.1% Step Time Lambda 55905000 1118100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01262e+03 1.20020e+04 1.65630e+01 6.46509e+01 -8.87656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44710e+04 -1.49646e+04 -1.23105e+05 3.08426e+04 -9.22628e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 1.49175e+01 1.91147e-04 DD step 55909999 load imb.: force 23.6% Step Time Lambda 55910000 1118200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96198e+03 1.16664e+04 1.02476e+01 5.22523e+01 -8.90792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34376e+04 -1.49821e+04 -1.22808e+05 3.06468e+04 -9.21613e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 5.40919e+01 1.89731e-04 DD step 55914999 load imb.: force 24.5% Step Time Lambda 55915000 1118300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18411e+03 1.18630e+04 1.51290e+01 5.08057e+01 -8.97426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38053e+04 -1.49443e+04 -1.23379e+05 3.05291e+04 -9.28500e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 -9.57774e+01 1.90878e-04 DD step 55919999 load imb.: force 22.0% Step Time Lambda 55920000 1118400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22542e+03 1.18226e+04 2.40864e+01 5.52760e+01 -8.95982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42132e+04 -1.50098e+04 -1.23694e+05 3.05391e+04 -9.31547e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 2.21391e+00 2.01476e-04 DD step 55924999 load imb.: force 24.7% Step Time Lambda 55925000 1118500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00511e+03 1.19400e+04 8.01412e+00 5.54632e+01 -8.88157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39599e+04 -1.49820e+04 -1.22749e+05 3.06227e+04 -9.21263e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 -1.33006e+01 2.02057e-04 DD step 55929999 load imb.: force 21.1% Step Time Lambda 55930000 1118600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31711e+03 1.21179e+04 2.41062e+01 4.87605e+01 -8.94893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50502e+04 -1.52813e+04 -1.24313e+05 3.07048e+04 -9.36080e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 1.79772e+01 2.05663e-04 DD step 55934999 load imb.: force 25.8% Step Time Lambda 55935000 1118700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95667e+03 1.18847e+04 1.60989e+01 4.87854e+01 -8.97902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39650e+04 -1.49753e+04 -1.23824e+05 2.99668e+04 -9.38576e+04 Temperature Pressure (bar) Constr. rmsd 2.93498e+02 -9.65778e+01 1.91685e-04 DD step 55939999 load imb.: force 30.5% Step Time Lambda 55940000 1118800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15315e+03 1.16075e+04 1.78554e+01 4.02247e+01 -8.90888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35534e+04 -1.47924e+04 -1.22616e+05 3.03472e+04 -9.22687e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 5.25999e+01 1.92238e-04 DD step 55944999 load imb.: force 23.7% Step Time Lambda 55945000 1118900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99551e+03 1.18189e+04 2.42701e+01 5.71742e+01 -8.99087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+04 -1.50885e+04 -1.24408e+05 3.05798e+04 -9.38287e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 -2.47442e+01 1.97512e-04 DD step 55949999 load imb.: force 21.0% Step Time Lambda 55950000 1119000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89230e+03 1.20704e+04 1.72402e+01 6.13415e+01 -8.94509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41745e+04 -1.49983e+04 -1.23582e+05 3.06201e+04 -9.29622e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 -4.20410e+01 2.01319e-04 DD step 55954999 load imb.: force 24.4% Step Time Lambda 55955000 1119100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08945e+03 1.17780e+04 1.38632e+01 5.59279e+01 -8.94335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37583e+04 -1.50930e+04 -1.23348e+05 3.03997e+04 -9.29479e+04 Temperature Pressure (bar) Constr. rmsd 2.97738e+02 7.79453e+01 1.89198e-04 DD step 55959999 load imb.: force 25.4% Step Time Lambda 55960000 1119200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92288e+03 1.18841e+04 2.44275e+01 6.93497e+01 -8.93589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37327e+04 -1.49450e+04 -1.23136e+05 3.06621e+04 -9.24738e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -7.09332e+01 1.91192e-04 DD step 55964999 load imb.: force 22.4% Step Time Lambda 55965000 1119300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92866e+03 1.17270e+04 1.94089e+01 4.65978e+01 -8.91677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37609e+04 -1.49132e+04 -1.23120e+05 3.02441e+04 -9.28760e+04 Temperature Pressure (bar) Constr. rmsd 2.96214e+02 -5.41456e+01 1.85926e-04 DD step 55969999 load imb.: force 23.0% Step Time Lambda 55970000 1119400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95050e+03 1.15172e+04 1.51269e+01 6.77605e+01 -8.82874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34326e+04 -1.48757e+04 -1.22045e+05 3.03560e+04 -9.16891e+04 Temperature Pressure (bar) Constr. rmsd 2.97310e+02 2.08081e+00 2.07239e-04 DD step 55974999 load imb.: force 21.3% Step Time Lambda 55975000 1119500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95515e+03 1.18588e+04 1.55053e+01 5.42209e+01 -8.94107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38080e+04 -1.50295e+04 -1.23364e+05 3.03195e+04 -9.30450e+04 Temperature Pressure (bar) Constr. rmsd 2.96953e+02 2.19927e+00 1.91848e-04 DD step 55979999 load imb.: force 22.9% Step Time Lambda 55980000 1119600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09737e+03 1.19401e+04 1.69634e+01 7.46825e+01 -8.88660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49043e+04 -1.51397e+04 -1.23781e+05 3.05694e+04 -9.32115e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 6.50916e+01 2.08103e-04 DD step 55984999 load imb.: force 20.1% Step Time Lambda 55985000 1119700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08298e+03 1.18945e+04 1.68178e+01 5.87786e+01 -8.96376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39572e+04 -1.50463e+04 -1.23588e+05 3.04743e+04 -9.31136e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 -3.29854e+01 1.87988e-04 DD step 55989999 load imb.: force 23.9% Step Time Lambda 55990000 1119800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23110e+03 1.18674e+04 1.31217e+01 5.27620e+01 -8.97230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33744e+04 -1.50251e+04 -1.22958e+05 3.03408e+04 -9.26174e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 2.91026e+00 1.94621e-04 DD step 55994999 load imb.: force 21.2% Step Time Lambda 55995000 1119900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03926e+03 1.19410e+04 1.96129e+01 3.86717e+01 -8.92570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.50793e+04 -1.23445e+05 3.05171e+04 -9.29283e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -5.06952e+00 1.99150e-04 DD step 55999999 load imb.: force 20.4% Step Time Lambda 56000000 1120000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08411e+03 1.18611e+04 1.97819e+01 6.38697e+01 -8.93517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39232e+04 -1.50754e+04 -1.23321e+05 3.02647e+04 -9.30566e+04 Temperature Pressure (bar) Constr. rmsd 2.96416e+02 -1.33944e+01 1.94135e-04 DD step 56004999 load imb.: force 23.8% Step Time Lambda 56005000 1120100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08801e+03 1.17115e+04 1.34617e+01 5.62281e+01 -8.93651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40228e+04 -1.49136e+04 -1.23432e+05 3.06222e+04 -9.28101e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 8.76287e+01 1.85077e-04 DD step 56009999 load imb.: force 23.3% Step Time Lambda 56010000 1120200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03615e+03 1.17748e+04 1.77461e+01 4.52928e+01 -8.90100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43255e+04 -1.49568e+04 -1.23418e+05 3.07388e+04 -9.26796e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 1.67683e+00 1.91345e-04 DD step 56014999 load imb.: force 21.8% Step Time Lambda 56015000 1120300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17001e+03 1.20815e+04 2.32667e+01 9.09231e+01 -8.96620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43648e+04 -1.51977e+04 -1.23859e+05 3.06466e+04 -9.32121e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 9.86739e-01 1.85535e-04 DD step 56019999 load imb.: force 21.8% Step Time Lambda 56020000 1120400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89297e+03 1.17693e+04 1.69087e+01 4.88430e+01 -8.91704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34157e+04 -1.49450e+04 -1.22803e+05 3.06229e+04 -9.21801e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 2.35287e+01 1.99211e-04 DD step 56024999 load imb.: force 22.6% Step Time Lambda 56025000 1120500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07488e+03 1.21001e+04 2.03785e+01 6.08385e+01 -8.92470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48899e+04 -1.51211e+04 -1.24002e+05 3.07805e+04 -9.32212e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 5.82311e+01 1.92225e-04 DD step 56029999 load imb.: force 22.6% Step Time Lambda 56030000 1120600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15103e+03 1.18357e+04 1.42997e+01 4.89233e+01 -8.90193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36320e+04 -1.50429e+04 -1.22644e+05 3.06317e+04 -9.20126e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 5.12672e-01 2.00174e-04 DD step 56034999 load imb.: force 22.0% Step Time Lambda 56035000 1120700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13334e+03 1.17452e+04 8.01843e+00 5.98386e+01 -8.94398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34682e+04 -1.49248e+04 -1.22886e+05 3.06565e+04 -9.22299e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 7.12405e+01 1.96179e-04 DD step 56039999 load imb.: force 24.3% Step Time Lambda 56040000 1120800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04553e+03 1.20819e+04 1.82843e+01 7.35790e+01 -8.91613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.50917e+04 -1.23045e+05 3.01646e+04 -9.28805e+04 Temperature Pressure (bar) Constr. rmsd 2.95435e+02 -4.45133e-01 1.93390e-04 DD step 56044999 load imb.: force 20.9% Step Time Lambda 56045000 1120900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85759e+03 1.19197e+04 1.02321e+01 5.23061e+01 -8.86877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40687e+04 -1.47580e+04 -1.22675e+05 3.08708e+04 -9.18037e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 9.87829e+01 1.96349e-04 DD step 56049999 load imb.: force 22.8% Step Time Lambda 56050000 1121000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95419e+03 1.19947e+04 1.18963e+01 6.74164e+01 -8.89815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39820e+04 -1.48606e+04 -1.22796e+05 3.03244e+04 -9.24715e+04 Temperature Pressure (bar) Constr. rmsd 2.97001e+02 6.18540e+01 2.08805e-04 DD step 56054999 load imb.: force 21.1% Step Time Lambda 56055000 1121100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92400e+03 1.17992e+04 1.65861e+01 5.02384e+01 -8.93736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40228e+04 -1.49607e+04 -1.23567e+05 3.07088e+04 -9.28583e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 -8.73910e+01 1.88856e-04 DD step 56059999 load imb.: force 26.4% Step Time Lambda 56060000 1121200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26228e+03 1.18505e+04 2.16278e+01 7.33038e+01 -8.93612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45742e+04 -1.51051e+04 -1.23833e+05 3.02516e+04 -9.35811e+04 Temperature Pressure (bar) Constr. rmsd 2.96288e+02 9.43105e+01 1.89866e-04 DD step 56064999 load imb.: force 21.3% Step Time Lambda 56065000 1121300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03375e+03 1.20753e+04 1.32960e+01 3.50314e+01 -8.91875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41096e+04 -1.50515e+04 -1.23191e+05 3.10243e+04 -9.21669e+04 Temperature Pressure (bar) Constr. rmsd 3.03856e+02 -2.02205e+01 2.06353e-04 DD step 56069999 load imb.: force 21.9% Step Time Lambda 56070000 1121400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97410e+03 1.20902e+04 2.62872e+01 7.30495e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44504e+04 -1.50672e+04 -1.23453e+05 3.08124e+04 -9.26404e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 5.58535e+01 2.06565e-04 DD step 56074999 load imb.: force 21.9% Step Time Lambda 56075000 1121500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03894e+03 1.19598e+04 1.28413e+01 4.83313e+01 -8.95640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38013e+04 -1.50304e+04 -1.23336e+05 3.06020e+04 -9.27338e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 -6.84922e+01 1.98004e-04 DD step 56079999 load imb.: force 25.3% Step Time Lambda 56080000 1121600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83505e+03 1.18201e+04 9.05401e+00 5.28548e+01 -8.93490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35605e+04 -1.48667e+04 -1.23059e+05 3.07703e+04 -9.22889e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 -7.38114e+01 1.88413e-04 DD step 56084999 load imb.: force 23.1% Step Time Lambda 56085000 1121700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25854e+03 1.20294e+04 1.80403e+01 7.09035e+01 -8.92432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37747e+04 -1.51134e+04 -1.22754e+05 3.01721e+04 -9.25822e+04 Temperature Pressure (bar) Constr. rmsd 2.95509e+02 -1.59439e+02 1.94316e-04 DD step 56089999 load imb.: force 22.2% Step Time Lambda 56090000 1121800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32164e+03 1.19261e+04 1.96656e+01 5.76846e+01 -8.90452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37126e+04 -1.52742e+04 -1.22707e+05 3.04330e+04 -9.22739e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 -1.31008e+02 1.89453e-04 DD step 56094999 load imb.: force 24.2% Step Time Lambda 56095000 1121900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88255e+03 1.19041e+04 3.04827e+01 4.40540e+01 -8.93160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39225e+04 -1.48817e+04 -1.23259e+05 3.02089e+04 -9.30501e+04 Temperature Pressure (bar) Constr. rmsd 2.95869e+02 1.33640e+02 1.96542e-04 DD step 56099999 load imb.: force 25.0% Step Time Lambda 56100000 1122000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11861e+03 1.18885e+04 1.50347e+01 6.33382e+01 -8.90016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44871e+04 -1.51271e+04 -1.23530e+05 3.08835e+04 -9.26468e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 5.85403e+01 1.90765e-04 DD step 56104999 load imb.: force 25.5% Step Time Lambda 56105000 1122100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20578e+03 1.19758e+04 2.21410e+01 4.12984e+01 -8.89774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39835e+04 -1.49518e+04 -1.22668e+05 3.08734e+04 -9.17942e+04 Temperature Pressure (bar) Constr. rmsd 3.02378e+02 6.21728e+01 2.04969e-04 DD step 56109999 load imb.: force 21.5% Step Time Lambda 56110000 1122200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14962e+03 1.19177e+04 1.84014e+01 3.80484e+01 -8.92110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36580e+04 -1.51273e+04 -1.22873e+05 3.03301e+04 -9.25425e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 -5.00719e+01 1.98106e-04 DD step 56114999 load imb.: force 23.2% Step Time Lambda 56115000 1122300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93049e+03 1.17786e+04 1.65122e+01 5.10937e+01 -8.95023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38739e+04 -1.49840e+04 -1.23584e+05 3.11616e+04 -9.24220e+04 Temperature Pressure (bar) Constr. rmsd 3.05200e+02 3.58018e+01 1.94751e-04 DD step 56119999 load imb.: force 22.8% Step Time Lambda 56120000 1122400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06465e+03 1.19216e+04 2.70676e+01 7.95738e+01 -8.98897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39550e+04 -1.50360e+04 -1.23788e+05 3.07015e+04 -9.30863e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 -9.17066e+00 1.97894e-04 DD step 56124999 load imb.: force 24.3% Step Time Lambda 56125000 1122500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18370e+03 1.19576e+04 1.79836e+01 8.49743e+01 -8.89295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41451e+04 -1.50664e+04 -1.22897e+05 3.05929e+04 -9.23037e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 8.65445e+01 1.94333e-04 DD step 56129999 load imb.: force 24.6% Step Time Lambda 56130000 1122600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94487e+03 1.20401e+04 2.46279e+01 6.33144e+01 -8.92727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39102e+04 -1.49857e+04 -1.23096e+05 3.05567e+04 -9.25390e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 -4.26522e+01 2.01321e-04 DD step 56134999 load imb.: force 23.8% Step Time Lambda 56135000 1122700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91777e+03 1.18628e+04 1.19951e+01 3.53244e+01 -8.89960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38403e+04 -1.50223e+04 -1.23031e+05 3.10882e+04 -9.19425e+04 Temperature Pressure (bar) Constr. rmsd 3.04482e+02 -6.53129e+01 2.06671e-04 DD step 56139999 load imb.: force 24.7% Step Time Lambda 56140000 1122800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09501e+03 1.20309e+04 2.98048e+01 6.80648e+01 -8.93905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39979e+04 -1.51413e+04 -1.23306e+05 3.06271e+04 -9.26789e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 -7.11458e+01 2.07559e-04 DD step 56144999 load imb.: force 23.4% Step Time Lambda 56145000 1122900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10570e+03 1.19500e+04 2.03457e+01 7.43866e+01 -8.92094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40331e+04 -1.50420e+04 -1.23134e+05 3.05926e+04 -9.25415e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 -1.88122e+01 2.02901e-04 DD step 56149999 load imb.: force 22.8% Step Time Lambda 56150000 1123000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03648e+03 1.18739e+04 1.82791e+01 5.39785e+01 -8.99681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34951e+04 -1.51181e+04 -1.23599e+05 3.07844e+04 -9.28142e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 4.77018e+01 2.03236e-04 DD step 56154999 load imb.: force 22.4% Step Time Lambda 56155000 1123100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00836e+03 1.20421e+04 1.73213e+01 6.08905e+01 -8.94736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43145e+04 -1.49888e+04 -1.23648e+05 3.12421e+04 -9.24061e+04 Temperature Pressure (bar) Constr. rmsd 3.05988e+02 3.33952e+01 2.09804e-04 DD step 56159999 load imb.: force 22.2% Step Time Lambda 56160000 1123200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97662e+03 1.20138e+04 1.33039e+01 5.17609e+01 -8.86131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39563e+04 -1.51139e+04 -1.22628e+05 3.00407e+04 -9.25871e+04 Temperature Pressure (bar) Constr. rmsd 2.94222e+02 2.70200e+01 1.94226e-04 Writing checkpoint, step 56164715 at Thu Apr 2 11:40:04 2015 DD step 56164999 load imb.: force 22.8% Step Time Lambda 56165000 1123300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12725e+03 1.20009e+04 2.54628e+01 6.05009e+01 -8.89599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43354e+04 -1.50914e+04 -1.23173e+05 3.07451e+04 -9.24275e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 8.71925e+01 2.10185e-04 DD step 56169999 load imb.: force 25.3% Step Time Lambda 56170000 1123400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12509e+03 1.21223e+04 1.24585e+01 6.21594e+01 -8.94982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40493e+04 -1.51393e+04 -1.23365e+05 3.05466e+04 -9.28181e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 3.02577e+01 1.92285e-04 DD step 56174999 load imb.: force 23.4% Step Time Lambda 56175000 1123500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84274e+03 1.20522e+04 1.36161e+01 6.18323e+01 -8.92519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49002e+04 -1.50615e+04 -1.24243e+05 3.05246e+04 -9.37188e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 -2.57522e+01 1.97260e-04 DD step 56179999 load imb.: force 22.6% Step Time Lambda 56180000 1123600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04534e+03 1.18655e+04 2.06041e+01 5.69294e+01 -8.87528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32018e+04 -1.49318e+04 -1.21898e+05 3.08453e+04 -9.10528e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 -9.57484e+01 1.94319e-04 DD step 56184999 load imb.: force 21.3% Step Time Lambda 56185000 1123700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04650e+03 1.17942e+04 2.11964e+01 7.54803e+01 -8.93265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39943e+04 -1.49882e+04 -1.23372e+05 3.04613e+04 -9.29103e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 3.62408e+01 1.92730e-04 DD step 56189999 load imb.: force 22.8% Step Time Lambda 56190000 1123800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09620e+03 1.17273e+04 1.83636e+01 3.96320e+01 -8.88625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34319e+04 -1.50216e+04 -1.22435e+05 3.00677e+04 -9.23669e+04 Temperature Pressure (bar) Constr. rmsd 2.94486e+02 -8.03971e+01 1.98596e-04 DD step 56194999 load imb.: force 22.9% Step Time Lambda 56195000 1123900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94983e+03 1.17685e+04 2.58288e+01 5.99348e+01 -8.93435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38540e+04 -1.49619e+04 -1.23355e+05 3.09987e+04 -9.23567e+04 Temperature Pressure (bar) Constr. rmsd 3.03605e+02 6.28795e+01 2.00903e-04 DD step 56199999 load imb.: force 25.3% Step Time Lambda 56200000 1124000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03787e+03 1.18788e+04 1.30488e+01 6.20126e+01 -8.93066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37336e+04 -1.50574e+04 -1.23106e+05 3.05044e+04 -9.26015e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 -2.62713e+01 1.92604e-04 DD step 56204999 load imb.: force 24.0% Step Time Lambda 56205000 1124100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04804e+03 1.17677e+04 1.23870e+01 8.18913e+01 -8.95955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35906e+04 -1.49045e+04 -1.23181e+05 3.09410e+04 -9.22395e+04 Temperature Pressure (bar) Constr. rmsd 3.03040e+02 -3.72350e+01 2.05856e-04 DD step 56209999 load imb.: force 22.8% Step Time Lambda 56210000 1124200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07294e+03 1.17632e+04 1.46404e+01 7.34857e+01 -8.95475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34927e+04 -1.49410e+04 -1.23057e+05 3.05951e+04 -9.24619e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 4.66350e+01 1.87416e-04 DD step 56214999 load imb.: force 25.2% Step Time Lambda 56215000 1124300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05177e+03 1.19399e+04 8.12649e+00 3.51648e+01 -8.92182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47236e+04 -1.51174e+04 -1.24024e+05 3.06364e+04 -9.33879e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 1.53110e+01 2.13518e-04 DD step 56219999 load imb.: force 27.9% Step Time Lambda 56220000 1124400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94462e+03 1.17908e+04 1.04061e+01 4.78508e+01 -8.88703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41790e+04 -1.50256e+04 -1.23281e+05 3.08709e+04 -9.24104e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 2.69141e+01 2.02114e-04 DD step 56224999 load imb.: force 26.8% Step Time Lambda 56225000 1124500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08417e+03 1.19344e+04 2.27874e+01 4.55741e+01 -8.94488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42900e+04 -1.50018e+04 -1.23654e+05 3.02129e+04 -9.34408e+04 Temperature Pressure (bar) Constr. rmsd 2.95908e+02 -8.41020e+01 1.93957e-04 DD step 56229999 load imb.: force 24.8% Step Time Lambda 56230000 1124600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36674e+03 1.19534e+04 1.10980e+01 6.24428e+01 -8.95796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33291e+04 -1.51182e+04 -1.22633e+05 3.10150e+04 -9.16182e+04 Temperature Pressure (bar) Constr. rmsd 3.03764e+02 -9.01755e+01 1.99154e-04 DD step 56234999 load imb.: force 22.2% Step Time Lambda 56235000 1124700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09397e+03 1.19933e+04 2.46794e+01 4.88564e+01 -8.94475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41831e+04 -1.50998e+04 -1.23570e+05 3.07770e+04 -9.27926e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 6.63288e+01 2.10220e-04 DD step 56239999 load imb.: force 24.3% Step Time Lambda 56240000 1124800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13865e+03 1.18987e+04 1.20836e+01 5.06911e+01 -8.87278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41237e+04 -1.49408e+04 -1.22692e+05 3.04169e+04 -9.22754e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 3.40925e+01 2.02125e-04 DD step 56244999 load imb.: force 19.9% Step Time Lambda 56245000 1124900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00830e+03 1.19853e+04 1.51225e+01 5.58184e+01 -8.99244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42996e+04 -1.50627e+04 -1.24222e+05 3.04414e+04 -9.37807e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 -3.81067e+01 1.84223e-04 DD step 56249999 load imb.: force 22.4% Step Time Lambda 56250000 1125000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99477e+03 1.18174e+04 1.64327e+01 7.27819e+01 -8.88985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37381e+04 -1.48539e+04 -1.22589e+05 3.08115e+04 -9.17776e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 7.60114e+01 2.03840e-04 DD step 56254999 load imb.: force 22.6% Step Time Lambda 56255000 1125100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05934e+03 1.20585e+04 1.98937e+01 6.15412e+01 -8.94091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37045e+04 -1.49607e+04 -1.22875e+05 3.09609e+04 -9.19141e+04 Temperature Pressure (bar) Constr. rmsd 3.03234e+02 4.69148e+01 1.98800e-04 DD step 56259999 load imb.: force 23.4% Step Time Lambda 56260000 1125200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08018e+03 1.19029e+04 2.50364e+01 6.94086e+01 -8.93870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40705e+04 -1.50757e+04 -1.23456e+05 3.11519e+04 -9.23038e+04 Temperature Pressure (bar) Constr. rmsd 3.05106e+02 -8.26909e+01 2.02413e-04 DD step 56264999 load imb.: force 22.8% Step Time Lambda 56265000 1125300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14350e+03 1.21124e+04 1.81328e+01 3.88648e+01 -8.90395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42279e+04 -1.51619e+04 -1.23116e+05 3.04408e+04 -9.26755e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -5.40346e+01 1.99212e-04 DD step 56269999 load imb.: force 21.8% Step Time Lambda 56270000 1125400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13386e+03 1.21199e+04 2.82519e+01 7.63803e+01 -8.92724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41901e+04 -1.51304e+04 -1.23234e+05 3.03790e+04 -9.28554e+04 Temperature Pressure (bar) Constr. rmsd 2.97535e+02 1.93510e+01 1.97945e-04 DD step 56274999 load imb.: force 26.1% Step Time Lambda 56275000 1125500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89948e+03 1.19593e+04 2.06490e+01 6.87388e+01 -8.93814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43449e+04 -1.49385e+04 -1.23717e+05 3.03220e+04 -9.33946e+04 Temperature Pressure (bar) Constr. rmsd 2.96977e+02 3.66064e+01 1.90356e-04 DD step 56279999 load imb.: force 27.6% Step Time Lambda 56280000 1125600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00513e+03 1.17517e+04 1.39657e+01 5.57503e+01 -8.93146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42425e+04 -1.50780e+04 -1.23808e+05 3.07751e+04 -9.30333e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 -2.30767e+01 2.01359e-04 DD step 56284999 load imb.: force 24.4% Step Time Lambda 56285000 1125700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18534e+03 1.17655e+04 2.55518e+01 4.44270e+01 -8.99128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36116e+04 -1.49536e+04 -1.23457e+05 3.03476e+04 -9.31096e+04 Temperature Pressure (bar) Constr. rmsd 2.97227e+02 -4.08338e+01 1.83995e-04 DD step 56289999 load imb.: force 20.0% Step Time Lambda 56290000 1125800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99223e+03 1.18759e+04 1.69941e+01 6.30923e+01 -8.86068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40087e+04 -1.50178e+04 -1.22685e+05 3.05390e+04 -9.21461e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 3.09869e+01 1.80164e-04 DD step 56294999 load imb.: force 23.8% Step Time Lambda 56295000 1125900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94984e+03 1.18790e+04 2.26780e+01 6.23947e+01 -8.93663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33705e+04 -1.50104e+04 -1.22833e+05 3.05688e+04 -9.22644e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -4.51715e+01 1.96678e-04 DD step 56299999 load imb.: force 24.7% Step Time Lambda 56300000 1126000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34750e+03 1.20281e+04 1.55541e+01 5.72980e+01 -8.98778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39707e+04 -1.51271e+04 -1.23527e+05 3.07134e+04 -9.28138e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 -1.27605e+01 1.93342e-04 DD step 56304999 load imb.: force 22.9% Step Time Lambda 56305000 1126100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23741e+03 1.19399e+04 1.62418e+01 5.66917e+01 -8.94086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38240e+04 -1.51025e+04 -1.23085e+05 3.02160e+04 -9.28689e+04 Temperature Pressure (bar) Constr. rmsd 2.95938e+02 -1.25573e+01 1.96985e-04 DD step 56309999 load imb.: force 23.6% Step Time Lambda 56310000 1126200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90171e+03 1.21645e+04 1.85273e+01 5.55898e+01 -8.92722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43801e+04 -1.51005e+04 -1.23612e+05 3.10918e+04 -9.25206e+04 Temperature Pressure (bar) Constr. rmsd 3.04516e+02 6.72369e+01 2.08760e-04 DD step 56314999 load imb.: force 22.9% Step Time Lambda 56315000 1126300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10044e+03 1.17166e+04 1.14150e+01 5.33484e+01 -8.91553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36199e+04 -1.50245e+04 -1.22918e+05 3.05922e+04 -9.23257e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 -3.08983e+01 1.94396e-04 DD step 56319999 load imb.: force 21.9% Step Time Lambda 56320000 1126400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85227e+03 1.18071e+04 2.22724e+01 6.05077e+01 -8.86808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37212e+04 -1.49084e+04 -1.22568e+05 3.03097e+04 -9.22586e+04 Temperature Pressure (bar) Constr. rmsd 2.96856e+02 -1.06990e+02 1.96868e-04 DD step 56324999 load imb.: force 25.3% Step Time Lambda 56325000 1126500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04998e+03 1.19888e+04 1.12392e+01 5.67556e+01 -8.85510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43458e+04 -1.50788e+04 -1.22869e+05 3.02857e+04 -9.25832e+04 Temperature Pressure (bar) Constr. rmsd 2.96621e+02 -6.43552e+00 2.00786e-04 DD step 56329999 load imb.: force 21.5% Step Time Lambda 56330000 1126600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15015e+03 1.17948e+04 1.42335e+01 4.51665e+01 -8.97861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39910e+04 -1.50435e+04 -1.23816e+05 3.11638e+04 -9.26524e+04 Temperature Pressure (bar) Constr. rmsd 3.05221e+02 -1.87338e+01 2.21885e-04 DD step 56334999 load imb.: force 22.7% Step Time Lambda 56335000 1126700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07638e+03 1.18763e+04 1.51164e+01 5.29937e+01 -8.93367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42832e+04 -1.50191e+04 -1.23618e+05 3.10470e+04 -9.25712e+04 Temperature Pressure (bar) Constr. rmsd 3.04077e+02 4.75396e+00 2.01109e-04 DD step 56339999 load imb.: force 22.4% Step Time Lambda 56340000 1126800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98300e+03 1.18380e+04 1.84619e+01 5.27333e+01 -8.93537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37960e+04 -1.50040e+04 -1.23261e+05 3.02504e+04 -9.30111e+04 Temperature Pressure (bar) Constr. rmsd 2.96276e+02 2.68558e+01 1.93289e-04 DD step 56344999 load imb.: force 22.3% Step Time Lambda 56345000 1126900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15655e+03 1.17954e+04 1.63413e+01 6.39375e+01 -8.90614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43156e+04 -1.50718e+04 -1.23416e+05 3.02167e+04 -9.31998e+04 Temperature Pressure (bar) Constr. rmsd 2.95946e+02 1.71073e+00 1.99577e-04 DD step 56349999 load imb.: force 22.5% Step Time Lambda 56350000 1127000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95675e+03 1.20122e+04 1.60031e+01 5.27104e+01 -8.94471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35395e+04 -1.50239e+04 -1.22973e+05 3.08493e+04 -9.21234e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 -5.02669e+01 2.06694e-04 DD step 56354999 load imb.: force 21.8% Step Time Lambda 56355000 1127100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02613e+03 1.21445e+04 1.77264e+01 5.53391e+01 -8.95377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43385e+04 -1.50871e+04 -1.23720e+05 3.08878e+04 -9.28319e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 -4.43035e+01 2.08353e-04 DD step 56359999 load imb.: force 23.7% Step Time Lambda 56360000 1127200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01631e+03 1.19406e+04 2.67259e+01 4.88836e+01 -8.95113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37090e+04 -1.50937e+04 -1.23281e+05 3.10737e+04 -9.22077e+04 Temperature Pressure (bar) Constr. rmsd 3.04339e+02 8.07060e+01 1.95171e-04 DD step 56364999 load imb.: force 24.0% Step Time Lambda 56365000 1127300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21901e+03 1.18586e+04 2.94162e+01 4.21940e+01 -8.95663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33581e+04 -1.50032e+04 -1.22778e+05 3.09923e+04 -9.17861e+04 Temperature Pressure (bar) Constr. rmsd 3.03542e+02 -2.79835e+00 1.96833e-04 DD step 56369999 load imb.: force 23.5% Step Time Lambda 56370000 1127400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30525e+03 1.17281e+04 2.79423e+01 7.21661e+01 -8.96159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44748e+04 -1.50641e+04 -1.24021e+05 3.08616e+04 -9.31599e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 5.90315e+01 2.00176e-04 DD step 56374999 load imb.: force 23.8% Step Time Lambda 56375000 1127500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04010e+03 1.18324e+04 2.86942e+01 6.67450e+01 -8.91905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40011e+04 -1.49802e+04 -1.23204e+05 3.03868e+04 -9.28170e+04 Temperature Pressure (bar) Constr. rmsd 2.97612e+02 -6.20178e+01 1.89794e-04 DD step 56379999 load imb.: force 24.2% Step Time Lambda 56380000 1127600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97022e+03 1.19189e+04 1.80571e+01 7.38243e+01 -8.97389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33215e+04 -1.49656e+04 -1.23045e+05 3.04938e+04 -9.25512e+04 Temperature Pressure (bar) Constr. rmsd 2.98660e+02 -3.43703e+01 1.95669e-04 DD step 56384999 load imb.: force 21.8% Step Time Lambda 56385000 1127700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07556e+03 1.17808e+04 8.49018e+00 7.15587e+01 -8.91707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40923e+04 -1.49883e+04 -1.23315e+05 3.07239e+04 -9.25910e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 4.88436e+01 1.92371e-04 DD step 56389999 load imb.: force 23.8% Step Time Lambda 56390000 1127800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98785e+03 1.18432e+04 3.32654e+01 6.27270e+01 -8.95927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40419e+04 -1.49623e+04 -1.23670e+05 3.07768e+04 -9.28930e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -1.69282e+01 1.88672e-04 DD step 56394999 load imb.: force 21.6% Step Time Lambda 56395000 1127900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04155e+03 1.20549e+04 3.17111e+01 7.67220e+01 -8.93639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42324e+04 -1.51828e+04 -1.23574e+05 3.06064e+04 -9.29679e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 -2.36108e+01 2.10309e-04 DD step 56399999 load imb.: force 24.9% Step Time Lambda 56400000 1128000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05126e+03 1.18427e+04 2.01280e+01 8.77322e+01 -8.93259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40522e+04 -1.49042e+04 -1.23280e+05 3.01967e+04 -9.30838e+04 Temperature Pressure (bar) Constr. rmsd 2.95749e+02 3.23571e+01 1.95519e-04 DD step 56404999 load imb.: force 25.2% Step Time Lambda 56405000 1128100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10883e+03 1.20520e+04 1.31587e+01 7.60539e+01 -8.95806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39777e+04 -1.49065e+04 -1.23215e+05 3.04892e+04 -9.27256e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 3.89163e+01 2.00714e-04 DD step 56409999 load imb.: force 24.8% Step Time Lambda 56410000 1128200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05194e+03 1.19767e+04 1.72614e+01 6.21163e+01 -8.95925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40608e+04 -1.50651e+04 -1.23610e+05 3.06536e+04 -9.29568e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -5.52517e+01 1.97917e-04 DD step 56414999 load imb.: force 23.0% Step Time Lambda 56415000 1128300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10063e+03 1.19390e+04 9.00944e+00 6.49006e+01 -8.91392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45608e+04 -1.51088e+04 -1.23695e+05 3.05312e+04 -9.31640e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 -1.78108e+01 1.94674e-04 DD step 56419999 load imb.: force 25.8% Step Time Lambda 56420000 1128400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89269e+03 1.18795e+04 1.46149e+01 3.82719e+01 -8.92955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38166e+04 -1.48502e+04 -1.23137e+05 3.07691e+04 -9.23682e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 1.04499e+02 2.12838e-04 DD step 56424999 load imb.: force 24.9% Step Time Lambda 56425000 1128500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09884e+03 1.16834e+04 1.75251e+01 5.60393e+01 -8.94534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34333e+04 -1.48991e+04 -1.22930e+05 3.04983e+04 -9.24317e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 -6.36400e+01 1.96986e-04 DD step 56429999 load imb.: force 20.7% Step Time Lambda 56430000 1128600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03279e+03 1.21104e+04 3.41526e+01 6.42788e+01 -8.90379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41374e+04 -1.51810e+04 -1.23115e+05 3.06140e+04 -9.25006e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 -4.17758e+01 2.06283e-04 DD step 56434999 load imb.: force 23.9% Step Time Lambda 56435000 1128700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00933e+03 1.17279e+04 1.76783e+01 5.73459e+01 -8.95594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38017e+04 -1.49742e+04 -1.23523e+05 3.06049e+04 -9.29181e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 2.05063e+01 1.81773e-04 DD step 56439999 load imb.: force 23.1% Step Time Lambda 56440000 1128800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13991e+03 1.19308e+04 3.57002e+01 4.51161e+01 -8.86916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41229e+04 -1.51871e+04 -1.22850e+05 3.12756e+04 -9.15746e+04 Temperature Pressure (bar) Constr. rmsd 3.06316e+02 -1.74892e+01 2.14238e-04 DD step 56444999 load imb.: force 23.6% Step Time Lambda 56445000 1128900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24956e+03 1.20390e+04 7.32245e+00 6.38923e+01 -8.91806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.51153e+04 -1.22921e+05 3.03010e+04 -9.26197e+04 Temperature Pressure (bar) Constr. rmsd 2.96772e+02 -1.91241e+01 2.02130e-04 DD step 56449999 load imb.: force 22.5% Step Time Lambda 56450000 1129000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13029e+03 1.19081e+04 1.34430e+01 5.25882e+01 -8.90059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38353e+04 -1.49894e+04 -1.22726e+05 3.01847e+04 -9.25415e+04 Temperature Pressure (bar) Constr. rmsd 2.95632e+02 -1.26344e+02 1.92070e-04 DD step 56454999 load imb.: force 22.2% Step Time Lambda 56455000 1129100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14797e+03 1.19629e+04 1.75100e+01 5.38007e+01 -8.91070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44187e+04 -1.50273e+04 -1.23371e+05 3.03775e+04 -9.29933e+04 Temperature Pressure (bar) Constr. rmsd 2.97521e+02 7.54456e+01 1.84035e-04 DD step 56459999 load imb.: force 20.4% Step Time Lambda 56460000 1129200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99274e+03 1.17600e+04 1.18142e+01 5.41232e+01 -8.94983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30891e+04 -1.49711e+04 -1.22740e+05 3.03472e+04 -9.23925e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 2.88612e+01 1.84945e-04 DD step 56464999 load imb.: force 23.3% Step Time Lambda 56465000 1129300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05919e+03 1.20590e+04 1.52029e+01 6.43099e+01 -8.88938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44129e+04 -1.50619e+04 -1.23171e+05 3.06697e+04 -9.25012e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 3.23369e+01 1.83274e-04 DD step 56469999 load imb.: force 21.6% Step Time Lambda 56470000 1129400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96956e+03 1.19930e+04 1.57815e+01 6.06174e+01 -8.89038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41892e+04 -1.50875e+04 -1.23142e+05 3.04323e+04 -9.27093e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 -7.02088e+01 2.00396e-04 DD step 56474999 load imb.: force 20.9% Step Time Lambda 56475000 1129500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97855e+03 1.21020e+04 2.09453e+01 3.91538e+01 -8.92188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41203e+04 -1.50909e+04 -1.23289e+05 3.07638e+04 -9.25256e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 -1.52696e+01 2.03323e-04 DD step 56479999 load imb.: force 23.5% Step Time Lambda 56480000 1129600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92114e+03 1.18378e+04 1.25454e+01 5.07443e+01 -8.90666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35668e+04 -1.49512e+04 -1.22762e+05 3.09642e+04 -9.17981e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 -2.24662e+01 1.94127e-04 DD step 56484999 load imb.: force 20.5% Step Time Lambda 56485000 1129700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01280e+03 1.20968e+04 1.53363e+01 5.17067e+01 -8.92657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42388e+04 -1.51415e+04 -1.23469e+05 3.03926e+04 -9.30767e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 -8.41548e+00 1.94550e-04 DD step 56489999 load imb.: force 23.0% Step Time Lambda 56490000 1129800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80338e+03 1.17817e+04 1.93888e+01 5.79412e+01 -8.93186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31999e+04 -1.48190e+04 -1.22675e+05 3.01091e+04 -9.25660e+04 Temperature Pressure (bar) Constr. rmsd 2.94891e+02 7.20173e+01 1.90501e-04 DD step 56494999 load imb.: force 18.9% Step Time Lambda 56495000 1129900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94723e+03 1.19942e+04 5.69457e+00 6.79761e+01 -8.85614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43350e+04 -1.49670e+04 -1.22848e+05 3.09266e+04 -9.19217e+04 Temperature Pressure (bar) Constr. rmsd 3.02899e+02 1.97672e+01 1.99037e-04 DD step 56499999 load imb.: force 22.8% Step Time Lambda 56500000 1130000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99711e+03 1.20591e+04 1.41308e+01 6.57818e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43030e+04 -1.50316e+04 -1.23561e+05 3.01294e+04 -9.34312e+04 Temperature Pressure (bar) Constr. rmsd 2.95090e+02 -4.25217e+01 1.90530e-04 DD step 56504999 load imb.: force 23.5% Step Time Lambda 56505000 1130100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97285e+03 1.20459e+04 2.07344e+01 7.88759e+01 -8.95614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39844e+04 -1.51244e+04 -1.23552e+05 3.06932e+04 -9.28586e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 3.71591e+01 1.99343e-04 DD step 56509999 load imb.: force 24.3% Step Time Lambda 56510000 1130200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91459e+03 1.20314e+04 1.96206e+01 7.05181e+01 -8.93364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38432e+04 -1.49533e+04 -1.23097e+05 3.03899e+04 -9.27069e+04 Temperature Pressure (bar) Constr. rmsd 2.97642e+02 -4.47997e+01 1.98635e-04 DD step 56514999 load imb.: force 22.9% Step Time Lambda 56515000 1130300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91611e+03 1.19146e+04 1.90383e+01 5.29985e+01 -8.88705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43143e+04 -1.49973e+04 -1.23280e+05 3.06187e+04 -9.26608e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 -4.65362e+00 2.06372e-04 DD step 56519999 load imb.: force 23.2% Step Time Lambda 56520000 1130400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92359e+03 1.20486e+04 7.35726e+00 5.57856e+01 -8.90540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42169e+04 -1.50111e+04 -1.23247e+05 3.07795e+04 -9.24671e+04 Temperature Pressure (bar) Constr. rmsd 3.01458e+02 -3.88295e+01 2.00690e-04 DD step 56524999 load imb.: force 19.8% Step Time Lambda 56525000 1130500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14530e+03 1.19687e+04 1.32562e+01 7.99424e+01 -8.87158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47209e+04 -1.50961e+04 -1.23326e+05 3.08598e+04 -9.24657e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 -1.14245e+01 1.91713e-04 DD step 56529999 load imb.: force 22.5% Step Time Lambda 56530000 1130600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96994e+03 1.18076e+04 2.61657e+01 5.28587e+01 -8.87856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41132e+04 -1.49613e+04 -1.23003e+05 3.09887e+04 -9.20148e+04 Temperature Pressure (bar) Constr. rmsd 3.03507e+02 9.64426e+01 1.89508e-04 DD step 56534999 load imb.: force 23.0% Step Time Lambda 56535000 1130700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00206e+03 1.20654e+04 2.73528e+01 4.29514e+01 -8.91355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.50635e+04 -1.23132e+05 3.01761e+04 -9.29561e+04 Temperature Pressure (bar) Constr. rmsd 2.95548e+02 5.80013e+00 1.92461e-04 DD step 56539999 load imb.: force 23.8% Step Time Lambda 56540000 1130800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90437e+03 1.18156e+04 1.70936e+01 5.12902e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41423e+04 -1.48187e+04 -1.23562e+05 3.05769e+04 -9.29847e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 -6.96121e+01 1.85753e-04 DD step 56544999 load imb.: force 23.8% Step Time Lambda 56545000 1130900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13799e+03 1.21639e+04 2.06927e+01 7.23050e+01 -8.89392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37591e+04 -1.51880e+04 -1.22491e+05 3.08164e+04 -9.16751e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 -3.15168e+01 1.99838e-04 DD step 56549999 load imb.: force 22.0% Step Time Lambda 56550000 1131000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20422e+03 1.16585e+04 2.43298e+01 5.47175e+01 -8.93830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37990e+04 -1.48617e+04 -1.23102e+05 3.05110e+04 -9.25910e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 -3.61362e+01 2.00189e-04 DD step 56554999 load imb.: force 20.3% Step Time Lambda 56555000 1131100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01218e+03 1.21000e+04 1.66834e+01 5.48042e+01 -8.91755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.51156e+04 -1.23696e+05 3.08899e+04 -9.28059e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 4.25497e+01 2.02244e-04 DD step 56559999 load imb.: force 27.3% Step Time Lambda 56560000 1131200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82259e+03 1.18183e+04 1.88585e+01 5.57332e+01 -8.93673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36648e+04 -1.48887e+04 -1.23205e+05 3.03437e+04 -9.28615e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 7.55180e+01 1.94588e-04 DD step 56564999 load imb.: force 23.0% Step Time Lambda 56565000 1131300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16802e+03 1.17343e+04 1.44339e+01 6.21324e+01 -8.97009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33471e+04 -1.49968e+04 -1.23066e+05 3.05864e+04 -9.24796e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -6.25269e+01 1.92978e-04 DD step 56569999 load imb.: force 24.9% Step Time Lambda 56570000 1131400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04689e+03 1.17015e+04 9.44285e+00 6.43679e+01 -8.91138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40369e+04 -1.50576e+04 -1.23386e+05 3.01898e+04 -9.31963e+04 Temperature Pressure (bar) Constr. rmsd 2.95683e+02 -3.07815e+01 1.80821e-04 DD step 56574999 load imb.: force 21.8% Step Time Lambda 56575000 1131500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12063e+03 1.19662e+04 1.02772e+01 6.25447e+01 -8.91496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47179e+04 -1.50644e+04 -1.23772e+05 3.07917e+04 -9.29805e+04 Temperature Pressure (bar) Constr. rmsd 3.01577e+02 -8.89399e+00 1.91736e-04 DD step 56579999 load imb.: force 24.7% Step Time Lambda 56580000 1131600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05623e+03 1.17779e+04 1.61132e+01 5.76406e+01 -8.96102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34867e+04 -1.49874e+04 -1.23176e+05 3.03485e+04 -9.28280e+04 Temperature Pressure (bar) Constr. rmsd 2.97236e+02 3.18181e+01 1.92784e-04 DD step 56584999 load imb.: force 23.0% Step Time Lambda 56585000 1131700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19247e+03 1.20705e+04 1.74477e+01 7.20092e+01 -8.92223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46742e+04 -1.52186e+04 -1.23763e+05 3.08933e+04 -9.28694e+04 Temperature Pressure (bar) Constr. rmsd 3.02572e+02 4.01414e+01 2.00932e-04 DD step 56589999 load imb.: force 20.9% Step Time Lambda 56590000 1131800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09205e+03 1.17375e+04 2.84425e+01 4.47630e+01 -8.95755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36841e+04 -1.49577e+04 -1.23315e+05 3.05254e+04 -9.27891e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -3.29497e+01 1.89189e-04 DD step 56594999 load imb.: force 19.2% Step Time Lambda 56595000 1131900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07533e+03 1.17807e+04 1.70865e+01 9.17628e+01 -8.92380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35509e+04 -1.49081e+04 -1.22732e+05 3.08997e+04 -9.18325e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 -3.08022e+01 1.93412e-04 DD step 56599999 load imb.: force 24.6% Step Time Lambda 56600000 1132000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08984e+03 1.20489e+04 1.55856e+01 6.38265e+01 -8.94060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38233e+04 -1.51427e+04 -1.23154e+05 3.00651e+04 -9.30888e+04 Temperature Pressure (bar) Constr. rmsd 2.94461e+02 4.21523e+01 1.97565e-04 DD step 56604999 load imb.: force 20.0% Step Time Lambda 56605000 1132100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01341e+03 1.18542e+04 1.22847e+01 6.62369e+01 -8.94137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33049e+04 -1.48163e+04 -1.22589e+05 3.09454e+04 -9.16433e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 1.02175e+02 1.85116e-04 DD step 56609999 load imb.: force 25.8% Step Time Lambda 56610000 1132200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04433e+03 1.17444e+04 9.34564e+00 6.45839e+01 -8.89264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32395e+04 -1.49570e+04 -1.22260e+05 3.03150e+04 -9.19452e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 -3.12736e+01 1.88387e-04 DD step 56614999 load imb.: force 19.8% Step Time Lambda 56615000 1132300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86190e+03 1.19943e+04 1.04345e+01 7.15290e+01 -8.90495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36636e+04 -1.51134e+04 -1.22888e+05 3.05577e+04 -9.23306e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 3.46939e+01 2.01822e-04 DD step 56619999 load imb.: force 22.6% Step Time Lambda 56620000 1132400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96062e+03 1.19163e+04 1.02126e+01 4.95655e+01 -8.91705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35667e+04 -1.49793e+04 -1.22780e+05 3.05037e+04 -9.22760e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 -7.02705e+01 1.94956e-04 DD step 56624999 load imb.: force 23.8% Step Time Lambda 56625000 1132500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02466e+03 1.20877e+04 2.49909e+01 7.31924e+01 -8.92605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39742e+04 -1.50608e+04 -1.23085e+05 3.09722e+04 -9.21127e+04 Temperature Pressure (bar) Constr. rmsd 3.03345e+02 2.26429e+01 1.98344e-04 Writing checkpoint, step 56629280 at Thu Apr 2 11:55:04 2015 DD step 56629999 load imb.: force 21.3% Step Time Lambda 56630000 1132600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14678e+03 1.16978e+04 1.22392e+01 8.08386e+01 -8.94340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36116e+04 -1.49983e+04 -1.23106e+05 3.03585e+04 -9.27477e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 2.33631e+01 1.86374e-04 DD step 56634999 load imb.: force 23.9% Step Time Lambda 56635000 1132700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22981e+03 1.17774e+04 2.69065e+01 4.54779e+01 -8.88119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35780e+04 -1.51178e+04 -1.22428e+05 3.12297e+04 -9.11984e+04 Temperature Pressure (bar) Constr. rmsd 3.05867e+02 -4.18699e+01 2.08611e-04 DD step 56639999 load imb.: force 23.8% Step Time Lambda 56640000 1132800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91957e+03 1.19967e+04 1.97423e+01 5.60082e+01 -8.90438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45405e+04 -1.51426e+04 -1.23735e+05 3.03476e+04 -9.33873e+04 Temperature Pressure (bar) Constr. rmsd 2.97227e+02 -1.13181e+02 1.94606e-04 DD step 56644999 load imb.: force 22.2% Step Time Lambda 56645000 1132900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90811e+03 1.20272e+04 2.95619e+01 7.10737e+01 -8.96321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37139e+04 -1.50036e+04 -1.23314e+05 3.08073e+04 -9.25064e+04 Temperature Pressure (bar) Constr. rmsd 3.01731e+02 -2.67587e+01 1.94561e-04 DD step 56649999 load imb.: force 23.7% Step Time Lambda 56650000 1133000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98678e+03 1.18045e+04 2.30536e+01 7.38220e+01 -8.95570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38020e+04 -1.50333e+04 -1.23504e+05 3.06395e+04 -9.28647e+04 Temperature Pressure (bar) Constr. rmsd 3.00086e+02 1.17577e+01 1.86893e-04 DD step 56654999 load imb.: force 25.6% Step Time Lambda 56655000 1133100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14478e+03 1.18415e+04 2.82707e+01 4.87308e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37405e+04 -1.50450e+04 -1.22864e+05 3.05546e+04 -9.23097e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 2.92610e+01 1.84123e-04 DD step 56659999 load imb.: force 21.2% Step Time Lambda 56660000 1133200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10639e+03 1.19269e+04 1.58755e+01 5.52589e+01 -8.88346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44633e+04 -1.50684e+04 -1.23262e+05 3.09110e+04 -9.23509e+04 Temperature Pressure (bar) Constr. rmsd 3.02746e+02 1.64169e+02 2.14121e-04 DD step 56664999 load imb.: force 23.3% Step Time Lambda 56665000 1133300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18868e+03 1.17575e+04 1.32569e+01 7.77146e+01 -8.90365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37849e+04 -1.51001e+04 -1.22884e+05 3.07614e+04 -9.21230e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 -4.39836e+01 1.96201e-04 DD step 56669999 load imb.: force 23.1% Step Time Lambda 56670000 1133400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07383e+03 1.18081e+04 2.22169e+01 6.03607e+01 -8.92291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39829e+04 -1.49521e+04 -1.23200e+05 3.07116e+04 -9.24880e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 9.82104e+01 1.97750e-04 DD step 56674999 load imb.: force 20.6% Step Time Lambda 56675000 1133500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07541e+03 1.18168e+04 2.72940e+01 6.60370e+01 -8.93549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40172e+04 -1.49972e+04 -1.23384e+05 3.04987e+04 -9.28850e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 9.67383e+00 1.83818e-04 DD step 56679999 load imb.: force 25.8% Step Time Lambda 56680000 1133600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02009e+03 1.18865e+04 2.63221e+01 5.88526e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41792e+04 -1.50593e+04 -1.23622e+05 3.04657e+04 -9.31558e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 6.95564e+01 1.96021e-04 DD step 56684999 load imb.: force 23.3% Step Time Lambda 56685000 1133700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87101e+03 1.17220e+04 1.53884e+01 8.43128e+01 -8.91435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30932e+04 -1.49460e+04 -1.22490e+05 3.02211e+04 -9.22689e+04 Temperature Pressure (bar) Constr. rmsd 2.95988e+02 4.64886e+01 1.75567e-04 DD step 56689999 load imb.: force 23.6% Step Time Lambda 56690000 1133800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18937e+03 1.19895e+04 1.00462e+01 4.36159e+01 -8.93756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36435e+04 -1.51294e+04 -1.22916e+05 3.09620e+04 -9.19540e+04 Temperature Pressure (bar) Constr. rmsd 3.03246e+02 -4.66420e+01 1.88504e-04 DD step 56694999 load imb.: force 24.4% Step Time Lambda 56695000 1133900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22217e+03 1.20399e+04 1.60178e+01 6.84435e+01 -8.93068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47679e+04 -1.52222e+04 -1.23950e+05 3.06493e+04 -9.33011e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 5.44455e+01 2.11076e-04 DD step 56699999 load imb.: force 26.8% Step Time Lambda 56700000 1134000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96895e+03 1.18629e+04 3.11282e+01 5.19932e+01 -8.90827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42584e+04 -1.49338e+04 -1.23360e+05 3.05620e+04 -9.27978e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 -8.85502e+00 2.05291e-04 DD step 56704999 load imb.: force 19.5% Step Time Lambda 56705000 1134100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13282e+03 1.18071e+04 2.43149e+01 4.53226e+01 -8.93458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34200e+04 -1.50917e+04 -1.22848e+05 3.03333e+04 -9.25146e+04 Temperature Pressure (bar) Constr. rmsd 2.97087e+02 -1.88276e+01 1.97757e-04 DD step 56709999 load imb.: force 24.1% Step Time Lambda 56710000 1134200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11337e+03 1.18073e+04 1.49049e+01 4.58661e+01 -8.89881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41845e+04 -1.50548e+04 -1.23246e+05 3.08204e+04 -9.24255e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 1.15276e+02 2.02343e-04 DD step 56714999 load imb.: force 24.2% Step Time Lambda 56715000 1134300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15982e+03 1.16200e+04 2.93150e+01 5.66803e+01 -8.99256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36316e+04 -1.49613e+04 -1.23653e+05 3.06681e+04 -9.29846e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 1.71305e+01 1.97997e-04 DD step 56719999 load imb.: force 19.6% Step Time Lambda 56720000 1134400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10031e+03 1.19775e+04 2.64540e+01 6.91499e+01 -8.97001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41777e+04 -1.51960e+04 -1.23900e+05 3.10862e+04 -9.28141e+04 Temperature Pressure (bar) Constr. rmsd 3.04462e+02 1.09060e+01 2.02746e-04 DD step 56724999 load imb.: force 24.4% Step Time Lambda 56725000 1134500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95630e+03 1.20137e+04 2.66664e+01 6.88455e+01 -8.90754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46202e+04 -1.51262e+04 -1.23756e+05 3.07840e+04 -9.29721e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 3.57327e+01 2.03791e-04 DD step 56729999 load imb.: force 21.8% Step Time Lambda 56730000 1134600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92999e+03 1.19518e+04 3.16540e+01 4.88375e+01 -8.91067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37420e+04 -1.50156e+04 -1.22902e+05 3.10856e+04 -9.18164e+04 Temperature Pressure (bar) Constr. rmsd 3.04456e+02 -2.66011e+01 2.01794e-04 DD step 56734999 load imb.: force 23.9% Step Time Lambda 56735000 1134700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11639e+03 1.17185e+04 2.50548e+01 5.20249e+01 -8.91499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34446e+04 -1.50033e+04 -1.22686e+05 3.08593e+04 -9.18265e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 6.93167e+00 1.94114e-04 DD step 56739999 load imb.: force 23.7% Step Time Lambda 56740000 1134800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07575e+03 1.19366e+04 3.08026e+01 8.98049e+01 -8.91078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39950e+04 -1.50685e+04 -1.23038e+05 3.05492e+04 -9.24891e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 -3.63877e+01 1.94095e-04 DD step 56744999 load imb.: force 19.7% Step Time Lambda 56745000 1134900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24864e+03 1.19834e+04 2.02585e+01 6.05662e+01 -8.94937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35959e+04 -1.50962e+04 -1.22873e+05 3.08920e+04 -9.19810e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 3.42000e+01 2.04927e-04 DD step 56749999 load imb.: force 23.4% Step Time Lambda 56750000 1135000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90722e+03 1.18019e+04 1.51950e+01 5.19370e+01 -8.90320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40031e+04 -1.49000e+04 -1.23159e+05 3.05145e+04 -9.26444e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 6.20472e+01 2.00633e-04 DD step 56754999 load imb.: force 23.9% Step Time Lambda 56755000 1135100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13513e+03 1.21024e+04 1.50608e+01 6.27489e+01 -8.94275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42816e+04 -1.50852e+04 -1.23479e+05 3.03905e+04 -9.30884e+04 Temperature Pressure (bar) Constr. rmsd 2.97648e+02 1.85358e+01 1.90917e-04 DD step 56759999 load imb.: force 21.0% Step Time Lambda 56760000 1135200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97478e+03 1.19471e+04 1.88699e+01 5.45663e+01 -8.88360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40332e+04 -1.48725e+04 -1.22746e+05 3.05206e+04 -9.22258e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 1.44327e+01 1.98833e-04 DD step 56764999 load imb.: force 28.0% Step Time Lambda 56765000 1135300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07739e+03 1.20476e+04 1.70966e+01 7.45242e+01 -8.91668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39085e+04 -1.51107e+04 -1.22969e+05 3.06883e+04 -9.22811e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 -2.77931e+01 2.01644e-04 DD step 56769999 load imb.: force 25.2% Step Time Lambda 56770000 1135400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89419e+03 1.20733e+04 1.76352e+01 4.96695e+01 -8.89837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44371e+04 -1.50783e+04 -1.23464e+05 3.08823e+04 -9.25820e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 4.74344e+01 1.94850e-04 DD step 56774999 load imb.: force 23.9% Step Time Lambda 56775000 1135500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04803e+03 1.18830e+04 1.88247e+01 5.87904e+01 -8.94070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38779e+04 -1.49859e+04 -1.23262e+05 3.06479e+04 -9.26143e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -5.03090e+01 2.00959e-04 DD step 56779999 load imb.: force 24.5% Step Time Lambda 56780000 1135600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11125e+03 1.19198e+04 1.04522e+01 4.27939e+01 -8.90425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42665e+04 -1.50390e+04 -1.23264e+05 3.06351e+04 -9.26287e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 1.06814e+02 2.17858e-04 DD step 56784999 load imb.: force 24.5% Step Time Lambda 56785000 1135700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90543e+03 1.18970e+04 1.53858e+01 7.85217e+01 -8.95131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36866e+04 -1.50555e+04 -1.23359e+05 3.03547e+04 -9.30042e+04 Temperature Pressure (bar) Constr. rmsd 2.97297e+02 -9.58256e+01 1.90528e-04 DD step 56789999 load imb.: force 21.0% Step Time Lambda 56790000 1135800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01158e+03 1.17331e+04 1.50548e+01 7.61968e+01 -8.93069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39095e+04 -1.48489e+04 -1.23229e+05 3.02194e+04 -9.30100e+04 Temperature Pressure (bar) Constr. rmsd 2.95972e+02 4.60939e+01 1.86952e-04 DD step 56794999 load imb.: force 24.5% Step Time Lambda 56795000 1135900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99145e+03 1.19366e+04 2.79359e+01 4.43457e+01 -8.88098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45395e+04 -1.50215e+04 -1.23370e+05 3.07780e+04 -9.25924e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 9.58896e+00 1.90349e-04 DD step 56799999 load imb.: force 23.1% Step Time Lambda 56800000 1136000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21018e+03 1.21601e+04 2.32921e+01 4.53357e+01 -8.90711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41951e+04 -1.51289e+04 -1.22956e+05 3.05358e+04 -9.24203e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 1.26209e+02 1.95416e-04 DD step 56804999 load imb.: force 22.7% Step Time Lambda 56805000 1136100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06719e+03 1.20078e+04 1.59998e+01 5.82858e+01 -8.90992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39535e+04 -1.50353e+04 -1.22939e+05 3.04263e+04 -9.25124e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 -5.78309e+01 1.92764e-04 DD step 56809999 load imb.: force 21.4% Step Time Lambda 56810000 1136200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03255e+03 1.18499e+04 1.58595e+01 5.04129e+01 -8.97434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38046e+04 -1.48865e+04 -1.23486e+05 3.04522e+04 -9.30336e+04 Temperature Pressure (bar) Constr. rmsd 2.98252e+02 4.78894e+01 1.98881e-04 DD step 56814999 load imb.: force 26.4% Step Time Lambda 56815000 1136300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83694e+03 1.19156e+04 1.00615e+01 6.35531e+01 -8.84242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42746e+04 -1.50745e+04 -1.22947e+05 3.04412e+04 -9.25058e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -4.19694e+01 1.97855e-04 DD step 56819999 load imb.: force 21.8% Step Time Lambda 56820000 1136400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19965e+03 1.19643e+04 1.74199e+01 6.01472e+01 -8.95203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37747e+04 -1.50804e+04 -1.23134e+05 3.10962e+04 -9.20376e+04 Temperature Pressure (bar) Constr. rmsd 3.04560e+02 4.75801e+01 2.00317e-04 DD step 56824999 load imb.: force 22.2% Step Time Lambda 56825000 1136500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10236e+03 1.19191e+04 2.47520e+01 4.26743e+01 -8.93411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43174e+04 -1.50685e+04 -1.23638e+05 3.14106e+04 -9.22275e+04 Temperature Pressure (bar) Constr. rmsd 3.07639e+02 -2.64063e+00 2.01342e-04 DD step 56829999 load imb.: force 21.1% Step Time Lambda 56830000 1136600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05284e+03 1.17847e+04 1.30832e+01 6.29364e+01 -8.90832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39682e+04 -1.50701e+04 -1.23208e+05 3.01587e+04 -9.30494e+04 Temperature Pressure (bar) Constr. rmsd 2.95377e+02 9.29438e+01 1.80806e-04 DD step 56834999 load imb.: force 20.7% Step Time Lambda 56835000 1136700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94442e+03 1.18452e+04 1.94359e+01 5.85459e+01 -8.93518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35900e+04 -1.49762e+04 -1.23050e+05 3.04588e+04 -9.25916e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 2.79608e+01 1.90881e-04 DD step 56839999 load imb.: force 22.3% Step Time Lambda 56840000 1136800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21412e+03 1.18781e+04 1.61463e+01 6.80600e+01 -8.94389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43218e+04 -1.50474e+04 -1.23632e+05 3.05583e+04 -9.30734e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 -2.25540e+01 1.94807e-04 DD step 56844999 load imb.: force 19.7% Step Time Lambda 56845000 1136900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29654e+03 1.18172e+04 2.71958e+01 8.69870e+01 -8.97455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34714e+04 -1.49408e+04 -1.22930e+05 3.08716e+04 -9.20582e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 -4.71361e+01 2.03591e-04 DD step 56849999 load imb.: force 21.5% Step Time Lambda 56850000 1137000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01902e+03 1.18734e+04 1.43866e+01 7.44388e+01 -9.00129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40201e+04 -1.49766e+04 -1.24028e+05 3.10781e+04 -9.29503e+04 Temperature Pressure (bar) Constr. rmsd 3.04382e+02 -3.11704e+01 1.96661e-04 DD step 56854999 load imb.: force 24.1% Step Time Lambda 56855000 1137100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94503e+03 1.19901e+04 7.67202e+00 5.06619e+01 -8.95783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36390e+04 -1.49742e+04 -1.23198e+05 3.07816e+04 -9.24164e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 -3.55253e+01 2.07286e-04 DD step 56859999 load imb.: force 24.0% Step Time Lambda 56860000 1137200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19401e+03 1.19730e+04 5.91569e+00 6.20477e+01 -8.91010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46634e+04 -1.51635e+04 -1.23693e+05 3.07532e+04 -9.29398e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 -1.47503e+00 1.95419e-04 DD step 56864999 load imb.: force 24.1% Step Time Lambda 56865000 1137300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92929e+03 1.19902e+04 1.41064e+01 5.50165e+01 -8.93623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36630e+04 -1.49971e+04 -1.23034e+05 3.05149e+04 -9.25189e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 -1.22057e+02 2.02489e-04 DD step 56869999 load imb.: force 23.5% Step Time Lambda 56870000 1137400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14426e+03 1.19058e+04 1.79021e+01 1.01287e+02 -8.91583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46082e+04 -1.52535e+04 -1.23851e+05 3.03139e+04 -9.35368e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 -2.15817e+01 1.93590e-04 DD step 56874999 load imb.: force 21.0% Step Time Lambda 56875000 1137500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95790e+03 1.20679e+04 1.79152e+01 7.86993e+01 -8.94989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40828e+04 -1.50946e+04 -1.23554e+05 3.09665e+04 -9.25874e+04 Temperature Pressure (bar) Constr. rmsd 3.03289e+02 2.74527e+01 1.96718e-04 DD step 56879999 load imb.: force 27.2% Step Time Lambda 56880000 1137600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02979e+03 1.18329e+04 1.38651e+01 6.10152e+01 -8.89860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43890e+04 -1.50901e+04 -1.23527e+05 3.07455e+04 -9.27820e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 1.31276e+01 2.02565e-04 DD step 56884999 load imb.: force 24.9% Step Time Lambda 56885000 1137700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97670e+03 1.17216e+04 9.65476e+00 6.55022e+01 -8.93865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37951e+04 -1.47781e+04 -1.23186e+05 3.11963e+04 -9.19899e+04 Temperature Pressure (bar) Constr. rmsd 3.05540e+02 9.86340e+01 1.97871e-04 DD step 56889999 load imb.: force 24.9% Step Time Lambda 56890000 1137800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99035e+03 1.21660e+04 2.18476e+01 7.65076e+01 -8.94279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46813e+04 -1.51144e+04 -1.23969e+05 3.05541e+04 -9.34148e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 8.21802e+01 1.94687e-04 DD step 56894999 load imb.: force 23.7% Step Time Lambda 56895000 1137900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28245e+03 1.18542e+04 1.59065e+01 6.84768e+01 -8.90147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43515e+04 -1.51205e+04 -1.23266e+05 3.08177e+04 -9.24479e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 5.57279e+01 1.84574e-04 DD step 56899999 load imb.: force 20.9% Step Time Lambda 56900000 1138000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10616e+03 1.17852e+04 2.22973e+01 6.15785e+01 -8.94186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42559e+04 -1.50305e+04 -1.23730e+05 3.10543e+04 -9.26756e+04 Temperature Pressure (bar) Constr. rmsd 3.04149e+02 2.13058e+01 2.07932e-04 DD step 56904999 load imb.: force 23.0% Step Time Lambda 56905000 1138100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95473e+03 1.18427e+04 1.69934e+01 7.57792e+01 -8.94586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34259e+04 -1.49582e+04 -1.22952e+05 3.02485e+04 -9.27039e+04 Temperature Pressure (bar) Constr. rmsd 2.96257e+02 2.74093e+00 1.94908e-04 DD step 56909999 load imb.: force 20.9% Step Time Lambda 56910000 1138200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10622e+03 1.21797e+04 1.26398e+01 5.30062e+01 -8.99733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40120e+04 -1.51169e+04 -1.23751e+05 3.09788e+04 -9.27720e+04 Temperature Pressure (bar) Constr. rmsd 3.03409e+02 -2.30406e+00 2.14078e-04 DD step 56914999 load imb.: force 21.3% Step Time Lambda 56915000 1138300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03826e+03 1.18916e+04 1.28482e+01 5.54738e+01 -9.01178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47315e+04 -1.51563e+04 -1.25007e+05 3.04418e+04 -9.45657e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 -3.25373e+01 1.97062e-04 DD step 56919999 load imb.: force 21.9% Step Time Lambda 56920000 1138400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09289e+03 1.18536e+04 1.56470e+01 6.14851e+01 -8.96226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40647e+04 -1.49480e+04 -1.23612e+05 3.09608e+04 -9.26509e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 4.92400e+00 2.12954e-04 DD step 56924999 load imb.: force 20.6% Step Time Lambda 56925000 1138500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09622e+03 1.19245e+04 1.52157e+01 5.26203e+01 -8.93602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43636e+04 -1.50522e+04 -1.23687e+05 3.06658e+04 -9.30216e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 -3.84702e+01 1.93430e-04 DD step 56929999 load imb.: force 24.4% Step Time Lambda 56930000 1138600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91265e+03 1.16444e+04 2.74483e+01 6.63973e+01 -8.95593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34672e+04 -1.48707e+04 -1.23246e+05 3.06955e+04 -9.25508e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 7.79788e+01 2.06714e-04 DD step 56934999 load imb.: force 23.3% Step Time Lambda 56935000 1138700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24572e+03 1.18813e+04 3.07830e+01 5.50386e+01 -8.97596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36447e+04 -1.48041e+04 -1.22996e+05 3.04747e+04 -9.25210e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 -2.03214e+00 1.90373e-04 DD step 56939999 load imb.: force 24.4% Step Time Lambda 56940000 1138800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09083e+03 1.17256e+04 1.81626e+01 5.83446e+01 -8.95922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44913e+04 -1.50415e+04 -1.24232e+05 3.07689e+04 -9.34631e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 1.55912e+01 1.97293e-04 DD step 56944999 load imb.: force 22.5% Step Time Lambda 56945000 1138900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20383e+03 1.20629e+04 2.03970e+01 7.11801e+01 -8.99922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46819e+04 -1.51411e+04 -1.24457e+05 3.03433e+04 -9.41136e+04 Temperature Pressure (bar) Constr. rmsd 2.97185e+02 -2.78911e+01 2.00062e-04 DD step 56949999 load imb.: force 24.9% Step Time Lambda 56950000 1139000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20358e+03 1.19732e+04 1.35597e+01 5.53289e+01 -9.01692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.50703e+04 -1.23940e+05 3.04719e+04 -9.34676e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 -3.71976e+01 2.00405e-04 DD step 56954999 load imb.: force 23.7% Step Time Lambda 56955000 1139100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12880e+03 1.19865e+04 1.05526e+01 5.78284e+01 -8.91459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39875e+04 -1.49793e+04 -1.22929e+05 3.04062e+04 -9.25229e+04 Temperature Pressure (bar) Constr. rmsd 2.97802e+02 -6.91489e+01 2.01017e-04 DD step 56959999 load imb.: force 21.7% Step Time Lambda 56960000 1139200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23219e+03 1.19862e+04 2.69191e+01 5.84593e+01 -8.89808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36073e+04 -1.50465e+04 -1.22331e+05 3.03569e+04 -9.19739e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 -1.39784e+02 1.95933e-04 DD step 56964999 load imb.: force 22.8% Step Time Lambda 56965000 1139300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22577e+03 1.19320e+04 2.07636e+01 7.02009e+01 -8.93110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36091e+04 -1.50559e+04 -1.22727e+05 3.07427e+04 -9.19846e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 -5.18964e+01 2.03014e-04 DD step 56969999 load imb.: force 23.2% Step Time Lambda 56970000 1139400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20942e+03 1.18021e+04 9.94575e+00 5.03040e+01 -8.96006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34238e+04 -1.51067e+04 -1.23059e+05 3.05782e+04 -9.24811e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 -1.01528e+02 1.92393e-04 DD step 56974999 load imb.: force 25.8% Step Time Lambda 56975000 1139500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87400e+03 1.18855e+04 1.08909e+01 4.80596e+01 -8.93585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36354e+04 -1.48498e+04 -1.23025e+05 3.03761e+04 -9.26492e+04 Temperature Pressure (bar) Constr. rmsd 2.97507e+02 4.04348e+01 1.85162e-04 DD step 56979999 load imb.: force 22.2% Step Time Lambda 56980000 1139600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23610e+03 1.19280e+04 1.86118e+01 5.31566e+01 -8.89147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36490e+04 -1.51135e+04 -1.22441e+05 3.08789e+04 -9.15624e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 6.50806e+00 1.99403e-04 DD step 56984999 load imb.: force 23.8% Step Time Lambda 56985000 1139700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06149e+03 1.18950e+04 1.49074e+01 4.79811e+01 -8.92956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43416e+04 -1.51055e+04 -1.23723e+05 3.05155e+04 -9.32078e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 4.40792e+01 2.00900e-04 DD step 56989999 load imb.: force 25.9% Step Time Lambda 56990000 1139800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15044e+03 1.20823e+04 2.25804e+01 5.27448e+01 -8.95244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44971e+04 -1.50987e+04 -1.23812e+05 3.05856e+04 -9.32265e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 1.32658e+01 1.98473e-04 DD step 56994999 load imb.: force 22.6% Step Time Lambda 56995000 1139900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97686e+03 1.17140e+04 1.36596e+01 4.40076e+01 -8.93712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37120e+04 -1.49361e+04 -1.23271e+05 2.99966e+04 -9.32741e+04 Temperature Pressure (bar) Constr. rmsd 2.93790e+02 -3.17949e+01 1.89548e-04 DD step 56999999 load imb.: force 20.5% Step Time Lambda 57000000 1140000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02634e+03 1.16709e+04 1.79193e+01 5.03875e+01 -8.96884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42927e+04 -1.48539e+04 -1.24069e+05 3.12460e+04 -9.28234e+04 Temperature Pressure (bar) Constr. rmsd 3.06026e+02 6.95274e+01 1.96416e-04 DD step 57004999 load imb.: force 23.4% Step Time Lambda 57005000 1140100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95580e+03 1.18350e+04 1.06582e+01 5.09443e+01 -8.94186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36465e+04 -1.48216e+04 -1.23034e+05 3.07133e+04 -9.23211e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 8.10746e+00 1.97357e-04 DD step 57009999 load imb.: force 23.9% Step Time Lambda 57010000 1140200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14591e+03 1.19283e+04 1.76782e+01 4.71556e+01 -8.95860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34023e+04 -1.50168e+04 -1.22866e+05 3.09607e+04 -9.19054e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 1.89160e+01 2.04646e-04 DD step 57014999 load imb.: force 23.7% Step Time Lambda 57015000 1140300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02979e+03 1.19751e+04 2.03736e+01 6.00083e+01 -8.89490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42092e+04 -1.50063e+04 -1.23079e+05 3.05867e+04 -9.24925e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 4.77842e+01 1.97984e-04 DD step 57019999 load imb.: force 24.6% Step Time Lambda 57020000 1140400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98046e+03 1.18268e+04 2.38031e+01 6.23199e+01 -8.88707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40807e+04 -1.51026e+04 -1.23161e+05 3.05856e+04 -9.25751e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -1.13601e+02 1.87993e-04 DD step 57024999 load imb.: force 20.3% Step Time Lambda 57025000 1140500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06183e+03 1.18516e+04 2.03163e+01 3.60184e+01 -8.93793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37517e+04 -1.48396e+04 -1.23001e+05 3.08973e+04 -9.21036e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 6.15682e+01 1.95577e-04 DD step 57029999 load imb.: force 22.9% Step Time Lambda 57030000 1140600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94812e+03 1.18289e+04 2.68538e+01 5.84536e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.49661e+04 -1.23335e+05 3.08694e+04 -9.24661e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 1.41972e+01 2.11895e-04 DD step 57034999 load imb.: force 22.7% Step Time Lambda 57035000 1140700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02756e+03 1.18361e+04 1.90302e+01 6.94207e+01 -8.93953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35314e+04 -1.50478e+04 -1.23022e+05 3.09296e+04 -9.20928e+04 Temperature Pressure (bar) Constr. rmsd 3.02928e+02 -2.67669e+01 2.07386e-04 DD step 57039999 load imb.: force 22.3% Step Time Lambda 57040000 1140800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97679e+03 1.21318e+04 1.95631e+01 6.15177e+01 -8.98691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36906e+04 -1.48837e+04 -1.23254e+05 3.06722e+04 -9.25815e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 -3.72821e+01 2.08717e-04 DD step 57044999 load imb.: force 25.4% Step Time Lambda 57045000 1140900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09265e+03 1.18104e+04 1.30343e+01 4.34184e+01 -9.01526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40864e+04 -1.48302e+04 -1.24110e+05 3.06384e+04 -9.34713e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 -5.86399e+01 1.99415e-04 DD step 57049999 load imb.: force 25.8% Step Time Lambda 57050000 1141000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05287e+03 1.18045e+04 2.94394e+01 7.63105e+01 -8.93735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34858e+04 -1.49486e+04 -1.22845e+05 3.03263e+04 -9.25184e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 6.12841e+00 1.84722e-04 DD step 57054999 load imb.: force 22.4% Step Time Lambda 57055000 1141100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14785e+03 1.18432e+04 8.91069e+00 6.09966e+01 -8.96589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39270e+04 -1.50429e+04 -1.23568e+05 3.08792e+04 -9.26887e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 6.89557e+01 1.88406e-04 DD step 57059999 load imb.: force 23.9% Step Time Lambda 57060000 1141200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01503e+03 1.18895e+04 2.16642e+01 6.11066e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40564e+04 -1.49775e+04 -1.23440e+05 3.04710e+04 -9.29690e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 1.00455e+02 1.95421e-04 DD step 57064999 load imb.: force 20.9% Step Time Lambda 57065000 1141300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11881e+03 1.17801e+04 2.11035e+01 4.67156e+01 -8.88272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37302e+04 -1.50226e+04 -1.22613e+05 3.09250e+04 -9.16882e+04 Temperature Pressure (bar) Constr. rmsd 3.02883e+02 4.18292e+01 2.06825e-04 DD step 57069999 load imb.: force 24.3% Step Time Lambda 57070000 1141400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11199e+03 1.18853e+04 3.22786e+01 5.05253e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40658e+04 -1.50693e+04 -1.23373e+05 3.09220e+04 -9.24507e+04 Temperature Pressure (bar) Constr. rmsd 3.02854e+02 1.29275e+01 1.97017e-04 DD step 57074999 load imb.: force 23.8% Step Time Lambda 57075000 1141500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13779e+03 1.18934e+04 1.48992e+01 6.42694e+01 -8.90109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38107e+04 -1.50817e+04 -1.22793e+05 3.08077e+04 -9.19852e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 3.79596e+01 1.94035e-04 DD step 57079999 load imb.: force 22.1% Step Time Lambda 57080000 1141600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04405e+03 1.18874e+04 8.27860e+00 5.16555e+01 -8.92007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38292e+04 -1.48708e+04 -1.22909e+05 3.04458e+04 -9.24635e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 -7.14802e+01 1.85115e-04 DD step 57084999 load imb.: force 23.5% Step Time Lambda 57085000 1141700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94660e+03 1.19732e+04 1.63641e+01 5.06227e+01 -8.91496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38466e+04 -1.50823e+04 -1.23092e+05 3.05543e+04 -9.25374e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 -3.11011e+01 1.95644e-04 DD step 57089999 load imb.: force 23.2% Step Time Lambda 57090000 1141800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20408e+03 1.21205e+04 1.69580e+01 6.16996e+01 -8.92269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45424e+04 -1.52499e+04 -1.23616e+05 3.05678e+04 -9.30482e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 3.33902e+01 1.96888e-04 Writing checkpoint, step 57093710 at Thu Apr 2 12:10:04 2015 DD step 57094999 load imb.: force 25.4% Step Time Lambda 57095000 1141900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00957e+03 1.16552e+04 7.33157e+00 4.35550e+01 -8.95973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39440e+04 -1.49987e+04 -1.23824e+05 3.11216e+04 -9.27028e+04 Temperature Pressure (bar) Constr. rmsd 3.04809e+02 -9.01110e+01 2.00543e-04 DD step 57099999 load imb.: force 20.1% Step Time Lambda 57100000 1142000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08852e+03 1.17323e+04 2.08032e+01 5.85286e+01 -8.89245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39158e+04 -1.50116e+04 -1.22952e+05 3.05324e+04 -9.24193e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 8.60368e+01 1.97053e-04 DD step 57104999 load imb.: force 22.5% Step Time Lambda 57105000 1142100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03369e+03 1.20926e+04 1.49427e+01 6.16153e+01 -8.89341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46101e+04 -1.51062e+04 -1.23448e+05 3.08369e+04 -9.26108e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 -2.56536e+01 2.10461e-04 DD step 57109999 load imb.: force 28.3% Step Time Lambda 57110000 1142200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96275e+03 1.18970e+04 1.34566e+01 5.20732e+01 -8.95797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40595e+04 -1.49412e+04 -1.23655e+05 3.10502e+04 -9.26049e+04 Temperature Pressure (bar) Constr. rmsd 3.04109e+02 -3.48643e+01 2.08634e-04 DD step 57114999 load imb.: force 22.2% Step Time Lambda 57115000 1142300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09855e+03 1.18840e+04 1.69388e+01 4.97006e+01 -8.94450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34477e+04 -1.50465e+04 -1.22890e+05 3.04912e+04 -9.23987e+04 Temperature Pressure (bar) Constr. rmsd 2.98634e+02 -1.64021e+01 1.95273e-04 DD step 57119999 load imb.: force 22.7% Step Time Lambda 57120000 1142400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95427e+03 1.17681e+04 1.40249e+01 5.50818e+01 -8.89910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36139e+04 -1.50397e+04 -1.22853e+05 3.08278e+04 -9.20254e+04 Temperature Pressure (bar) Constr. rmsd 3.01931e+02 6.49642e+01 2.09322e-04 DD step 57124999 load imb.: force 23.8% Step Time Lambda 57125000 1142500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92241e+03 1.16044e+04 1.22910e+01 7.20039e+01 -8.93380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37529e+04 -1.48718e+04 -1.23352e+05 3.04525e+04 -9.28992e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 -2.90343e+01 1.93131e-04 DD step 57129999 load imb.: force 24.2% Step Time Lambda 57130000 1142600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19329e+03 1.18351e+04 1.75822e+01 7.09205e+01 -8.94806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44534e+04 -1.51658e+04 -1.23983e+05 3.02944e+04 -9.36885e+04 Temperature Pressure (bar) Constr. rmsd 2.96707e+02 -3.60421e+01 1.99698e-04 DD step 57134999 load imb.: force 21.8% Step Time Lambda 57135000 1142700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00427e+03 1.19403e+04 6.92637e+00 6.16242e+01 -8.89580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39653e+04 -1.48948e+04 -1.22805e+05 3.05261e+04 -9.22788e+04 Temperature Pressure (bar) Constr. rmsd 2.98976e+02 -2.59214e+01 1.97151e-04 DD step 57139999 load imb.: force 24.6% Step Time Lambda 57140000 1142800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92181e+03 1.19022e+04 2.62699e+01 3.47181e+01 -8.91771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39776e+04 -1.50624e+04 -1.23332e+05 3.07812e+04 -9.25509e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 -4.86835e+01 1.99839e-04 DD step 57144999 load imb.: force 23.9% Step Time Lambda 57145000 1142900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92135e+03 1.19906e+04 1.83032e+01 5.79000e+01 -8.94463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37715e+04 -1.50872e+04 -1.23317e+05 3.05274e+04 -9.27895e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 7.01888e+01 1.93148e-04 DD step 57149999 load imb.: force 21.8% Step Time Lambda 57150000 1143000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03137e+03 1.16938e+04 1.12777e+01 4.98076e+01 -8.95508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36806e+04 -1.49876e+04 -1.23433e+05 3.10935e+04 -9.23392e+04 Temperature Pressure (bar) Constr. rmsd 3.04533e+02 -3.06274e+01 2.02433e-04 DD step 57154999 load imb.: force 25.2% Step Time Lambda 57155000 1143100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97790e+03 1.18812e+04 1.30931e+01 3.37209e+01 -8.94965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38248e+04 -1.50053e+04 -1.23421e+05 3.09621e+04 -9.24586e+04 Temperature Pressure (bar) Constr. rmsd 3.03246e+02 -9.56895e+01 2.08405e-04 DD step 57159999 load imb.: force 23.7% Step Time Lambda 57160000 1143200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82032e+03 1.19071e+04 1.68352e+01 7.33284e+01 -8.87794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33073e+04 -1.49841e+04 -1.22253e+05 3.10740e+04 -9.11791e+04 Temperature Pressure (bar) Constr. rmsd 3.04342e+02 4.81940e+01 2.03247e-04 DD step 57164999 load imb.: force 26.9% Step Time Lambda 57165000 1143300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00665e+03 1.19403e+04 1.76874e+01 5.41435e+01 -8.89866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38864e+04 -1.49745e+04 -1.22829e+05 3.05033e+04 -9.23254e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 6.08277e+01 1.90699e-04 DD step 57169999 load imb.: force 23.2% Step Time Lambda 57170000 1143400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04431e+03 1.20031e+04 1.79440e+01 6.48567e+01 -8.89085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40296e+04 -1.50103e+04 -1.22818e+05 3.04107e+04 -9.24075e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 3.36191e+01 1.92937e-04 DD step 57174999 load imb.: force 21.6% Step Time Lambda 57175000 1143500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98229e+03 1.18564e+04 1.24899e+01 5.16735e+01 -8.88067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31638e+04 -1.49861e+04 -1.22054e+05 3.04701e+04 -9.15835e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 8.27210e+00 2.09854e-04 DD step 57179999 load imb.: force 19.7% Step Time Lambda 57180000 1143600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06668e+03 1.17164e+04 1.62707e+01 7.66891e+01 -8.95106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37290e+04 -1.49818e+04 -1.23345e+05 3.11321e+04 -9.22133e+04 Temperature Pressure (bar) Constr. rmsd 3.04911e+02 7.72316e+01 1.89931e-04 DD step 57184999 load imb.: force 26.0% Step Time Lambda 57185000 1143700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14431e+03 1.18328e+04 2.56575e+01 6.64705e+01 -8.94214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41728e+04 -1.49959e+04 -1.23521e+05 3.09907e+04 -9.25301e+04 Temperature Pressure (bar) Constr. rmsd 3.03526e+02 2.15686e+00 2.00610e-04 DD step 57189999 load imb.: force 23.1% Step Time Lambda 57190000 1143800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01630e+03 1.18133e+04 1.32806e+01 5.83380e+01 -8.92176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43892e+04 -1.49326e+04 -1.23638e+05 3.07066e+04 -9.29315e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -3.74491e+01 1.92622e-04 DD step 57194999 load imb.: force 23.1% Step Time Lambda 57195000 1143900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00611e+03 1.19039e+04 2.50453e+01 6.89264e+01 -8.89898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43969e+04 -1.51098e+04 -1.23493e+05 3.05883e+04 -9.29043e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -3.05837e+01 1.88422e-04 DD step 57199999 load imb.: force 19.8% Step Time Lambda 57200000 1144000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12933e+03 1.18395e+04 2.50294e+01 7.69372e+01 -8.90964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39283e+04 -1.51701e+04 -1.23124e+05 3.10078e+04 -9.21163e+04 Temperature Pressure (bar) Constr. rmsd 3.03694e+02 4.37137e+01 2.09563e-04 DD step 57204999 load imb.: force 21.1% Step Time Lambda 57205000 1144100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92477e+03 1.17457e+04 1.97134e+01 5.73018e+01 -8.92588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34413e+04 -1.48709e+04 -1.22824e+05 3.05967e+04 -9.22269e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 -6.68040e+01 1.98289e-04 DD step 57209999 load imb.: force 24.3% Step Time Lambda 57210000 1144200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29611e+03 1.18729e+04 2.64314e+01 5.20100e+01 -8.96095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39001e+04 -1.51156e+04 -1.23378e+05 3.08192e+04 -9.25585e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 1.24781e+02 2.00391e-04 DD step 57214999 load imb.: force 20.3% Step Time Lambda 57215000 1144300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97170e+03 1.19265e+04 2.41027e+01 6.40827e+01 -8.92544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38530e+04 -1.50157e+04 -1.23137e+05 3.09087e+04 -9.22281e+04 Temperature Pressure (bar) Constr. rmsd 3.02723e+02 -9.95284e+01 2.01073e-04 DD step 57219999 load imb.: force 23.1% Step Time Lambda 57220000 1144400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09576e+03 1.18340e+04 1.82803e+01 4.72800e+01 -8.89771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37038e+04 -1.50027e+04 -1.22688e+05 3.04310e+04 -9.22574e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 -1.09710e+02 2.24504e-04 DD step 57224999 load imb.: force 21.3% Step Time Lambda 57225000 1144500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12905e+03 1.18138e+04 2.61789e+01 6.03215e+01 -8.95559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42328e+04 -1.52307e+04 -1.23990e+05 3.08641e+04 -9.31260e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 6.70910e+01 2.07054e-04 DD step 57229999 load imb.: force 26.2% Step Time Lambda 57230000 1144600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10874e+03 1.18864e+04 7.24261e+00 6.71402e+01 -8.97903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37833e+04 -1.49656e+04 -1.23470e+05 3.09148e+04 -9.25549e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 6.63577e+01 2.00302e-04 DD step 57234999 load imb.: force 22.2% Step Time Lambda 57235000 1144700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15755e+03 1.18229e+04 1.41729e+01 5.05679e+01 -8.93536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36750e+04 -1.50587e+04 -1.23042e+05 3.03115e+04 -9.27307e+04 Temperature Pressure (bar) Constr. rmsd 2.96874e+02 5.10593e+01 2.09409e-04 DD step 57239999 load imb.: force 25.1% Step Time Lambda 57240000 1144800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24863e+03 1.18039e+04 2.44323e+01 5.22198e+01 -8.94032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37339e+04 -1.49749e+04 -1.22983e+05 3.04456e+04 -9.25372e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -4.03071e+01 1.90863e-04 DD step 57244999 load imb.: force 25.4% Step Time Lambda 57245000 1144900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25440e+03 1.20746e+04 2.79103e+01 4.43538e+01 -8.89824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43122e+04 -1.51307e+04 -1.23024e+05 3.05828e+04 -9.24412e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -2.81625e+01 2.05968e-04 DD step 57249999 load imb.: force 23.4% Step Time Lambda 57250000 1145000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18932e+03 1.19442e+04 3.63691e+01 3.86194e+01 -8.95015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39658e+04 -1.51120e+04 -1.23371e+05 3.06743e+04 -9.26966e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 -8.23675e+01 2.01038e-04 DD step 57254999 load imb.: force 25.6% Step Time Lambda 57255000 1145100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24622e+03 1.18016e+04 2.01570e+01 4.44650e+01 -9.00124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44214e+04 -1.50523e+04 -1.24374e+05 3.04067e+04 -9.39670e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -6.49241e+01 1.93610e-04 DD step 57259999 load imb.: force 24.2% Step Time Lambda 57260000 1145200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87869e+03 1.16874e+04 9.37093e+00 5.73088e+01 -8.95672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34821e+04 -1.49225e+04 -1.23339e+05 3.03518e+04 -9.29873e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 -4.06346e+01 2.00395e-04 DD step 57264999 load imb.: force 22.0% Step Time Lambda 57265000 1145300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13882e+03 1.18877e+04 1.57433e+01 4.50881e+01 -8.92881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48568e+04 -1.50360e+04 -1.24094e+05 3.03812e+04 -9.37124e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 4.55434e+01 1.98093e-04 DD step 57269999 load imb.: force 21.9% Step Time Lambda 57270000 1145400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01821e+03 1.16889e+04 1.70744e+01 6.64663e+01 -8.98523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31983e+04 -1.49271e+04 -1.23187e+05 3.04260e+04 -9.27611e+04 Temperature Pressure (bar) Constr. rmsd 2.97995e+02 4.21277e+01 1.91647e-04 DD step 57274999 load imb.: force 24.3% Step Time Lambda 57275000 1145500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09178e+03 1.20232e+04 2.16361e+01 5.48913e+01 -8.93717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43139e+04 -1.51645e+04 -1.23659e+05 3.09370e+04 -9.27216e+04 Temperature Pressure (bar) Constr. rmsd 3.03000e+02 -1.52635e+01 2.02048e-04 DD step 57279999 load imb.: force 22.2% Step Time Lambda 57280000 1145600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12595e+03 1.17630e+04 3.09240e+01 6.38615e+01 -8.94797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34989e+04 -1.49615e+04 -1.22956e+05 3.08451e+04 -9.21113e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 2.61343e+01 1.87497e-04 DD step 57284999 load imb.: force 25.9% Step Time Lambda 57285000 1145700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12619e+03 1.20647e+04 2.32314e+01 6.17702e+01 -8.96133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44371e+04 -1.50824e+04 -1.23857e+05 3.04743e+04 -9.33826e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 1.16747e+00 1.97135e-04 DD step 57289999 load imb.: force 25.0% Step Time Lambda 57290000 1145800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15700e+03 1.18474e+04 2.18178e+01 7.14349e+01 -8.97604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40766e+04 -1.49944e+04 -1.23734e+05 3.06931e+04 -9.30407e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -1.13637e+02 1.96106e-04 DD step 57294999 load imb.: force 24.9% Step Time Lambda 57295000 1145900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95978e+03 1.17985e+04 2.18049e+01 5.73664e+01 -8.94543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39690e+04 -1.50667e+04 -1.23653e+05 3.07730e+04 -9.28796e+04 Temperature Pressure (bar) Constr. rmsd 3.01394e+02 8.45333e+01 2.15088e-04 DD step 57299999 load imb.: force 23.9% Step Time Lambda 57300000 1146000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05851e+03 1.17228e+04 1.71618e+01 8.35040e+01 -8.97114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.50684e+04 -1.24090e+05 3.04357e+04 -9.36538e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 -4.79570e+01 1.95248e-04 DD step 57304999 load imb.: force 22.8% Step Time Lambda 57305000 1146100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83631e+03 1.19001e+04 1.57255e+01 3.37042e+01 -8.96211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35065e+04 -1.49149e+04 -1.23257e+05 3.03528e+04 -9.29038e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 -2.47309e+01 1.93061e-04 DD step 57309999 load imb.: force 21.9% Step Time Lambda 57310000 1146200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93143e+03 1.17636e+04 1.00857e+01 4.67908e+01 -8.96049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34484e+04 -1.49350e+04 -1.23236e+05 3.00388e+04 -9.31975e+04 Temperature Pressure (bar) Constr. rmsd 2.94204e+02 2.29369e+01 1.97207e-04 DD step 57314999 load imb.: force 21.5% Step Time Lambda 57315000 1146300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10563e+03 1.15502e+04 2.22250e+01 5.20206e+01 -8.94519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32996e+04 -1.48497e+04 -1.22871e+05 3.03213e+04 -9.25499e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 -5.75417e+01 1.98867e-04 DD step 57319999 load imb.: force 20.9% Step Time Lambda 57320000 1146400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33706e+03 1.18133e+04 9.61104e+00 6.78547e+01 -8.93441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40526e+04 -1.52846e+04 -1.23453e+05 3.07887e+04 -9.26647e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 2.37136e+00 1.93159e-04 DD step 57324999 load imb.: force 21.6% Step Time Lambda 57325000 1146500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07685e+03 1.19159e+04 1.29792e+01 8.05304e+01 -8.87237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40754e+04 -1.51205e+04 -1.22833e+05 3.05558e+04 -9.22776e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 -4.72209e+01 1.99957e-04 DD step 57329999 load imb.: force 26.5% Step Time Lambda 57330000 1146600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85536e+03 1.19201e+04 2.84197e+01 7.08024e+01 -8.97449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37511e+04 -1.49804e+04 -1.23602e+05 3.05527e+04 -9.30490e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 1.36297e+01 1.96596e-04 DD step 57334999 load imb.: force 22.1% Step Time Lambda 57335000 1146700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16901e+03 1.18030e+04 8.96773e+00 2.92506e+01 -8.92536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37861e+04 -1.49123e+04 -1.22942e+05 3.08068e+04 -9.21351e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 -2.54092e+01 1.95255e-04 DD step 57339999 load imb.: force 20.4% Step Time Lambda 57340000 1146800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98194e+03 1.18534e+04 1.29344e+01 5.84843e+01 -8.94725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44442e+04 -1.51737e+04 -1.24184e+05 3.03110e+04 -9.38726e+04 Temperature Pressure (bar) Constr. rmsd 2.96869e+02 -5.06814e+01 2.01104e-04 DD step 57344999 load imb.: force 20.8% Step Time Lambda 57345000 1146900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91468e+03 1.18539e+04 1.78726e+01 6.85433e+01 -8.92285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40900e+04 -1.50516e+04 -1.23515e+05 3.04900e+04 -9.30251e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -9.79453e+01 1.98220e-04 DD step 57349999 load imb.: force 23.3% Step Time Lambda 57350000 1147000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74462e+03 1.17899e+04 1.38084e+01 4.39372e+01 -8.97064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34910e+04 -1.47747e+04 -1.23380e+05 3.11428e+04 -9.22372e+04 Temperature Pressure (bar) Constr. rmsd 3.05016e+02 -6.91296e+01 2.04708e-04 DD step 57354999 load imb.: force 21.3% Step Time Lambda 57355000 1147100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18762e+03 1.18760e+04 1.52401e+01 6.51561e+01 -8.97924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39532e+04 -1.50783e+04 -1.23680e+05 3.05517e+04 -9.31283e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 -8.93351e+00 1.96123e-04 DD step 57359999 load imb.: force 21.9% Step Time Lambda 57360000 1147200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00671e+03 1.19849e+04 2.74787e+01 6.93916e+01 -8.94538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41237e+04 -1.51070e+04 -1.23596e+05 3.09803e+04 -9.26157e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 -6.92006e+00 1.98242e-04 DD step 57364999 load imb.: force 21.4% Step Time Lambda 57365000 1147300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88295e+03 1.21320e+04 1.48101e+01 5.38116e+01 -8.92090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45105e+04 -1.51177e+04 -1.23754e+05 3.07782e+04 -9.29755e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 5.12925e+01 1.96417e-04 DD step 57369999 load imb.: force 27.1% Step Time Lambda 57370000 1147400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18740e+03 1.16871e+04 1.51338e+01 5.99486e+01 -8.88881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38581e+04 -1.49034e+04 -1.22700e+05 3.06808e+04 -9.20193e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 4.24925e+00 2.00254e-04 DD step 57374999 load imb.: force 23.3% Step Time Lambda 57375000 1147500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93396e+03 1.19380e+04 1.98349e+01 6.45593e+01 -8.87484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40480e+04 -1.50350e+04 -1.22875e+05 3.10628e+04 -9.18122e+04 Temperature Pressure (bar) Constr. rmsd 3.04233e+02 -4.13736e+01 1.93757e-04 DD step 57379999 load imb.: force 22.2% Step Time Lambda 57380000 1147600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90289e+03 1.18099e+04 2.00949e+01 4.38906e+01 -8.90076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37368e+04 -1.50273e+04 -1.22995e+05 3.08610e+04 -9.21340e+04 Temperature Pressure (bar) Constr. rmsd 3.02256e+02 -1.00211e+01 1.99609e-04 DD step 57384999 load imb.: force 21.7% Step Time Lambda 57385000 1147700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04930e+03 1.18565e+04 8.83404e+00 5.84167e+01 -8.94301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28985e+04 -1.49701e+04 -1.22326e+05 3.05162e+04 -9.18095e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 -3.56445e+01 1.93222e-04 DD step 57389999 load imb.: force 24.2% Step Time Lambda 57390000 1147800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17929e+03 1.19464e+04 1.45649e+01 5.51559e+01 -8.92837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38591e+04 -1.51302e+04 -1.23078e+05 3.07826e+04 -9.22951e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 -8.60121e+01 1.97754e-04 DD step 57394999 load imb.: force 23.5% Step Time Lambda 57395000 1147900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14816e+03 1.20130e+04 2.13886e+01 4.65864e+01 -8.87522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43140e+04 -1.51219e+04 -1.22959e+05 3.06697e+04 -9.22894e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 -7.99988e+00 2.10402e-04 DD step 57399999 load imb.: force 23.7% Step Time Lambda 57400000 1148000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18227e+03 1.18784e+04 6.29149e+00 3.87087e+01 -8.89473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41212e+04 -1.50734e+04 -1.23036e+05 3.04404e+04 -9.25958e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 5.12746e+01 1.96625e-04 DD step 57404999 load imb.: force 22.6% Step Time Lambda 57405000 1148100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02974e+03 1.19152e+04 1.44394e+01 5.45619e+01 -8.95945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41182e+04 -1.50061e+04 -1.23705e+05 3.08073e+04 -9.28977e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 -4.12008e+00 2.04092e-04 DD step 57409999 load imb.: force 24.5% Step Time Lambda 57410000 1148200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11056e+03 1.17999e+04 1.96749e+01 5.17508e+01 -8.91866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34021e+04 -1.50299e+04 -1.22637e+05 3.08069e+04 -9.18298e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 7.05066e+01 1.92313e-04 DD step 57414999 load imb.: force 21.5% Step Time Lambda 57415000 1148300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83430e+03 1.19799e+04 1.29328e+01 2.85138e+01 -8.90782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47754e+04 -1.50597e+04 -1.24058e+05 3.08073e+04 -9.32503e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 6.68163e+01 2.01738e-04 DD step 57419999 load imb.: force 26.5% Step Time Lambda 57420000 1148400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86252e+03 1.20511e+04 1.06567e+01 5.37559e+01 -8.98416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36457e+04 -1.51167e+04 -1.23626e+05 3.05993e+04 -9.30266e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 -8.31667e+00 2.02204e-04 DD step 57424999 load imb.: force 26.8% Step Time Lambda 57425000 1148500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05099e+03 1.20600e+04 1.19494e+01 5.04932e+01 -8.95145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39647e+04 -1.51056e+04 -1.23411e+05 3.05034e+04 -9.29080e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 -3.46026e+01 1.89728e-04 DD step 57429999 load imb.: force 22.7% Step Time Lambda 57430000 1148600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06109e+03 1.18069e+04 2.05052e+01 6.08782e+01 -8.94363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40871e+04 -1.49933e+04 -1.23567e+05 3.06245e+04 -9.29428e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 6.33454e+00 1.92368e-04 DD step 57434999 load imb.: force 27.0% Step Time Lambda 57435000 1148700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90673e+03 1.20030e+04 2.25871e+01 5.22906e+01 -8.91129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43967e+04 -1.49914e+04 -1.23516e+05 3.06105e+04 -9.29060e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 7.92534e+01 1.94662e-04 DD step 57439999 load imb.: force 22.3% Step Time Lambda 57440000 1148800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07901e+03 1.17271e+04 1.26519e+01 6.20860e+01 -8.95100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37820e+04 -1.48984e+04 -1.23310e+05 3.07750e+04 -9.25346e+04 Temperature Pressure (bar) Constr. rmsd 3.01414e+02 5.20467e+01 2.02640e-04 DD step 57444999 load imb.: force 23.9% Step Time Lambda 57445000 1148900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17865e+03 1.16473e+04 1.20217e+01 6.53954e+01 -8.96606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37313e+04 -1.50307e+04 -1.23519e+05 3.05684e+04 -9.29508e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -4.90718e+01 1.98353e-04 DD step 57449999 load imb.: force 23.3% Step Time Lambda 57450000 1149000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99415e+03 1.19482e+04 1.64033e+01 6.76878e+01 -8.93289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37178e+04 -1.49292e+04 -1.22949e+05 3.08050e+04 -9.21444e+04 Temperature Pressure (bar) Constr. rmsd 3.01708e+02 -4.11351e+01 1.99582e-04 DD step 57454999 load imb.: force 24.4% Step Time Lambda 57455000 1149100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16512e+03 1.20634e+04 1.26542e+01 6.74220e+01 -8.94093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38809e+04 -1.50542e+04 -1.23036e+05 3.09594e+04 -9.20764e+04 Temperature Pressure (bar) Constr. rmsd 3.03220e+02 7.92000e+01 1.95049e-04 DD step 57459999 load imb.: force 23.5% Step Time Lambda 57460000 1149200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25738e+03 1.16968e+04 2.51568e+01 5.42581e+01 -8.91347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37921e+04 -1.49079e+04 -1.22801e+05 3.06869e+04 -9.21143e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 -1.50432e+01 2.12511e-04 DD step 57464999 load imb.: force 22.9% Step Time Lambda 57465000 1149300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08802e+03 1.20143e+04 2.05038e+01 6.12229e+01 -8.91602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39435e+04 -1.50912e+04 -1.23011e+05 3.13138e+04 -9.16971e+04 Temperature Pressure (bar) Constr. rmsd 3.06691e+02 1.51200e+01 2.01014e-04 DD step 57469999 load imb.: force 20.2% Step Time Lambda 57470000 1149400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.17738e+04 1.14036e+01 5.03584e+01 -8.90738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38024e+04 -1.48626e+04 -1.22827e+05 3.08251e+04 -9.20022e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 2.37796e+01 2.07304e-04 DD step 57474999 load imb.: force 25.2% Step Time Lambda 57475000 1149500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98480e+03 1.17788e+04 1.90359e+01 6.48003e+01 -8.98891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36423e+04 -1.49269e+04 -1.23611e+05 3.06141e+04 -9.29968e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 2.52522e+00 1.86227e-04 DD step 57479999 load imb.: force 24.2% Step Time Lambda 57480000 1149600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02951e+03 1.19886e+04 1.39142e+01 5.10173e+01 -8.92778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42384e+04 -1.50896e+04 -1.23523e+05 3.03246e+04 -9.31980e+04 Temperature Pressure (bar) Constr. rmsd 2.97003e+02 -1.13962e+02 1.96850e-04 DD step 57484999 load imb.: force 22.7% Step Time Lambda 57485000 1149700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01151e+03 1.20399e+04 2.48503e+01 6.91270e+01 -8.89964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40054e+04 -1.49520e+04 -1.22808e+05 3.04491e+04 -9.23594e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 2.81393e+01 1.92564e-04 DD step 57489999 load imb.: force 24.2% Step Time Lambda 57490000 1149800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27101e+03 1.18243e+04 2.21188e+01 5.76276e+01 -8.97282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36566e+04 -1.50223e+04 -1.23232e+05 3.07377e+04 -9.24944e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 -2.82684e+01 1.96416e-04 DD step 57494999 load imb.: force 25.2% Step Time Lambda 57495000 1149900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01924e+03 1.19596e+04 1.53296e+01 6.99308e+01 -8.91059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41195e+04 -1.50315e+04 -1.23193e+05 3.04252e+04 -9.27677e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 8.45666e+01 2.02543e-04 DD step 57499999 load imb.: force 22.7% Step Time Lambda 57500000 1150000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88959e+03 1.19912e+04 1.89236e+01 5.43287e+01 -8.86082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47235e+04 -1.51492e+04 -1.23527e+05 3.05558e+04 -9.29710e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 3.85069e+01 2.08306e-04 DD step 57504999 load imb.: force 21.0% Step Time Lambda 57505000 1150100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31783e+03 1.19475e+04 1.92133e+01 4.44186e+01 -8.95206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40414e+04 -1.51612e+04 -1.23394e+05 3.04943e+04 -9.29000e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 2.50192e+01 1.92523e-04 DD step 57509999 load imb.: force 22.3% Step Time Lambda 57510000 1150200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08385e+03 1.17957e+04 2.16593e+01 5.14625e+01 -8.96386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36592e+04 -1.49176e+04 -1.23263e+05 3.07834e+04 -9.24793e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -6.97277e+01 1.99387e-04 DD step 57514999 load imb.: force 20.8% Step Time Lambda 57515000 1150300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05305e+03 1.19147e+04 5.75168e+00 4.47916e+01 -8.96198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40556e+04 -1.49897e+04 -1.23647e+05 3.05865e+04 -9.30604e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 -5.93913e+01 1.97132e-04 DD step 57519999 load imb.: force 24.5% Step Time Lambda 57520000 1150400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12523e+03 1.18923e+04 1.86003e+01 5.74566e+01 -8.95779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38646e+04 -1.49711e+04 -1.23320e+05 3.04703e+04 -9.28498e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 5.07982e+01 2.05711e-04 DD step 57524999 load imb.: force 22.2% Step Time Lambda 57525000 1150500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04700e+03 1.18792e+04 3.07729e+01 6.22965e+01 -8.99382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43474e+04 -1.51154e+04 -1.24382e+05 3.04401e+04 -9.39416e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 -9.01230e+01 2.01770e-04 DD step 57529999 load imb.: force 24.7% Step Time Lambda 57530000 1150600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98772e+03 1.18217e+04 2.18233e+01 6.44548e+01 -8.90934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39554e+04 -1.49680e+04 -1.23121e+05 3.04388e+04 -9.26824e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 -9.50230e+01 1.93361e-04 DD step 57534999 load imb.: force 24.9% Step Time Lambda 57535000 1150700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92558e+03 1.18842e+04 2.31701e+01 7.76791e+01 -8.95387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38419e+04 -1.50365e+04 -1.23506e+05 3.03146e+04 -9.31919e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 -1.07787e+01 1.94662e-04 DD step 57539999 load imb.: force 22.4% Step Time Lambda 57540000 1150800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26470e+03 1.17339e+04 1.10400e+01 8.02083e+01 -8.97048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33101e+04 -1.51020e+04 -1.23027e+05 3.05677e+04 -9.24594e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 -5.73859e+01 1.98958e-04 DD step 57544999 load imb.: force 20.8% Step Time Lambda 57545000 1150900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02492e+03 1.19075e+04 2.45092e+01 5.17095e+01 -8.96690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40562e+04 -1.50653e+04 -1.23782e+05 3.09046e+04 -9.28773e+04 Temperature Pressure (bar) Constr. rmsd 3.02683e+02 -1.96334e+01 1.99070e-04 DD step 57549999 load imb.: force 23.8% Step Time Lambda 57550000 1151000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10752e+03 1.17669e+04 2.06057e+01 5.69447e+01 -8.90212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41961e+04 -1.50802e+04 -1.23346e+05 3.05870e+04 -9.27586e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -9.70910e+00 1.91852e-04 DD step 57554999 load imb.: force 23.2% Step Time Lambda 57555000 1151100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98609e+03 1.16622e+04 1.50957e+01 4.90993e+01 -8.97591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31617e+04 -1.49338e+04 -1.23142e+05 3.05602e+04 -9.25820e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 -6.05083e+00 1.88427e-04 Writing checkpoint, step 57558235 at Thu Apr 2 12:25:04 2015 DD step 57559999 load imb.: force 24.6% Step Time Lambda 57560000 1151200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04206e+03 1.21053e+04 2.23832e+01 5.31781e+01 -8.90229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40707e+04 -1.49722e+04 -1.22843e+05 3.05454e+04 -9.22975e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 5.78076e+01 1.90567e-04 DD step 57564999 load imb.: force 21.1% Step Time Lambda 57565000 1151300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03830e+03 1.18939e+04 1.77807e+01 5.90588e+01 -8.88908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43920e+04 -1.49508e+04 -1.23225e+05 3.07446e+04 -9.24800e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 2.22768e+00 1.93513e-04 DD step 57569999 load imb.: force 22.1% Step Time Lambda 57570000 1151400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13920e+03 1.18823e+04 7.78121e+00 4.40166e+01 -8.96142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38193e+04 -1.49827e+04 -1.23343e+05 3.05998e+04 -9.27431e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 -5.81008e+01 1.89695e-04 DD step 57574999 load imb.: force 23.9% Step Time Lambda 57575000 1151500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05376e+03 1.20087e+04 1.00981e+01 6.88868e+01 -8.90683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44229e+04 -1.51647e+04 -1.23514e+05 3.07156e+04 -9.27989e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 2.49983e+01 1.99653e-04 DD step 57579999 load imb.: force 25.3% Step Time Lambda 57580000 1151600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22603e+03 1.18568e+04 1.19408e+01 6.08330e+01 -8.92967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40758e+04 -1.51606e+04 -1.23377e+05 3.08063e+04 -9.25712e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 -1.05653e+02 1.98534e-04 DD step 57584999 load imb.: force 23.8% Step Time Lambda 57585000 1151700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00920e+03 1.20769e+04 1.35038e+01 6.08473e+01 -8.90145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45918e+04 -1.51686e+04 -1.23614e+05 3.07355e+04 -9.28789e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 2.66040e+01 2.00464e-04 DD step 57589999 load imb.: force 26.8% Step Time Lambda 57590000 1151800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07463e+03 1.20756e+04 2.11838e+01 5.08203e+01 -8.94392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47766e+04 -1.51132e+04 -1.24107e+05 3.03214e+04 -9.37854e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 2.59613e+01 1.96985e-04 DD step 57594999 load imb.: force 22.5% Step Time Lambda 57595000 1151900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96408e+03 1.19983e+04 2.40674e+01 5.01524e+01 -8.91823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40336e+04 -1.50760e+04 -1.23255e+05 3.09326e+04 -9.23226e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 -4.12981e+01 2.00529e-04 DD step 57599999 load imb.: force 23.8% Step Time Lambda 57600000 1152000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21515e+03 1.18185e+04 1.72058e+01 3.64926e+01 -8.92043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37688e+04 -1.51142e+04 -1.23000e+05 3.06399e+04 -9.23600e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 -1.47060e+02 1.93739e-04 DD step 57604999 load imb.: force 22.0% Step Time Lambda 57605000 1152100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97447e+03 1.19336e+04 1.56832e+01 6.20498e+01 -8.93904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37150e+04 -1.50406e+04 -1.23160e+05 3.06831e+04 -9.24771e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 -5.88912e+01 1.88012e-04 DD step 57609999 load imb.: force 23.3% Step Time Lambda 57610000 1152200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15848e+03 1.17660e+04 1.52793e+01 4.79622e+01 -8.94975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37529e+04 -1.49892e+04 -1.23252e+05 3.09513e+04 -9.23005e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 -5.17019e+01 2.10274e-04 DD step 57614999 load imb.: force 20.6% Step Time Lambda 57615000 1152300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95639e+03 1.19050e+04 1.71903e+01 6.02886e+01 -8.87510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42991e+04 -1.50931e+04 -1.23204e+05 3.10687e+04 -9.21356e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 -6.15016e+00 2.04475e-04 DD step 57619999 load imb.: force 21.4% Step Time Lambda 57620000 1152400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10296e+03 1.17633e+04 1.18004e+01 5.65338e+01 -8.96325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40184e+04 -1.49283e+04 -1.23645e+05 3.04151e+04 -9.32295e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 -6.61413e+00 1.97677e-04 DD step 57624999 load imb.: force 27.2% Step Time Lambda 57625000 1152500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88925e+03 1.19386e+04 2.39397e+01 3.78234e+01 -8.88815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39568e+04 -1.49837e+04 -1.22933e+05 3.04426e+04 -9.24899e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 3.79836e+00 1.77841e-04 DD step 57629999 load imb.: force 21.9% Step Time Lambda 57630000 1152600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25477e+03 1.19615e+04 2.17900e+01 5.62922e+01 -8.90284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47485e+04 -1.51946e+04 -1.23677e+05 3.05816e+04 -9.30955e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 6.20946e+01 1.99265e-04 DD step 57634999 load imb.: force 27.3% Step Time Lambda 57635000 1152700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08768e+03 1.20048e+04 2.24712e+01 3.82295e+01 -8.96235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37898e+04 -1.51240e+04 -1.23384e+05 3.05775e+04 -9.28067e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -3.45988e+01 1.99205e-04 DD step 57639999 load imb.: force 24.3% Step Time Lambda 57640000 1152800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10125e+03 1.20336e+04 2.04035e+01 7.01862e+01 -8.93463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39363e+04 -1.51002e+04 -1.23157e+05 3.04038e+04 -9.27536e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 -3.94409e+01 1.94334e-04 DD step 57644999 load imb.: force 27.5% Step Time Lambda 57645000 1152900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16180e+03 1.17388e+04 2.10674e+01 5.13910e+01 -8.94661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36236e+04 -1.49220e+04 -1.23039e+05 3.08214e+04 -9.22173e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 -3.19049e+01 1.95804e-04 DD step 57649999 load imb.: force 24.1% Step Time Lambda 57650000 1153000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18600e+03 1.18846e+04 1.99522e+01 7.05173e+01 -8.92085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39729e+04 -1.50022e+04 -1.23023e+05 3.10498e+04 -9.19728e+04 Temperature Pressure (bar) Constr. rmsd 3.04105e+02 1.76910e+01 1.90491e-04 DD step 57654999 load imb.: force 24.1% Step Time Lambda 57655000 1153100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95244e+03 1.19235e+04 1.97695e+01 5.63931e+01 -8.95320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34789e+04 -1.50302e+04 -1.23089e+05 3.04191e+04 -9.26699e+04 Temperature Pressure (bar) Constr. rmsd 2.97928e+02 -5.69631e+00 1.99313e-04 DD step 57659999 load imb.: force 22.2% Step Time Lambda 57660000 1153200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11476e+03 1.19132e+04 2.11984e+01 4.07252e+01 -8.95164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41128e+04 -1.50633e+04 -1.23603e+05 3.10344e+04 -9.25682e+04 Temperature Pressure (bar) Constr. rmsd 3.03954e+02 -1.35585e+00 2.03779e-04 DD step 57664999 load imb.: force 22.8% Step Time Lambda 57665000 1153300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98298e+03 1.19023e+04 1.53892e+01 5.93079e+01 -8.87684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45294e+04 -1.50383e+04 -1.23376e+05 3.06491e+04 -9.27270e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 -3.45023e+01 1.95393e-04 DD step 57669999 load imb.: force 25.7% Step Time Lambda 57670000 1153400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29534e+03 1.16513e+04 1.47333e+01 5.17315e+01 -8.96741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33774e+04 -1.49911e+04 -1.23029e+05 3.06757e+04 -9.23537e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 -4.92734e+01 2.01398e-04 DD step 57674999 load imb.: force 25.5% Step Time Lambda 57675000 1153500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88499e+03 1.17527e+04 1.80310e+01 5.76620e+01 -8.89799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38744e+04 -1.50129e+04 -1.23154e+05 3.11530e+04 -9.20008e+04 Temperature Pressure (bar) Constr. rmsd 3.05116e+02 -2.74237e+01 1.94717e-04 DD step 57679999 load imb.: force 23.4% Step Time Lambda 57680000 1153600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09295e+03 1.17161e+04 1.68353e+01 4.34312e+01 -8.90924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41210e+04 -1.50571e+04 -1.23401e+05 3.07951e+04 -9.26061e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 -2.77962e+00 1.94042e-04 DD step 57684999 load imb.: force 19.5% Step Time Lambda 57685000 1153700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12434e+03 1.18549e+04 1.30208e+01 6.16608e+01 -8.93522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46228e+04 -1.51788e+04 -1.24100e+05 3.06277e+04 -9.34721e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 1.48583e+01 2.00785e-04 DD step 57689999 load imb.: force 26.1% Step Time Lambda 57690000 1153800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02328e+03 1.17306e+04 1.52165e+01 7.40111e+01 -8.98511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36362e+04 -1.49048e+04 -1.23549e+05 3.07817e+04 -9.27673e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 2.62590e+00 1.95873e-04 DD step 57694999 load imb.: force 21.6% Step Time Lambda 57695000 1153900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11908e+03 1.17282e+04 9.66894e+00 5.67289e+01 -8.89420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38442e+04 -1.48756e+04 -1.22748e+05 3.10486e+04 -9.16995e+04 Temperature Pressure (bar) Constr. rmsd 3.04094e+02 7.82176e+00 1.96809e-04 DD step 57699999 load imb.: force 22.7% Step Time Lambda 57700000 1154000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19907e+03 1.17827e+04 1.49195e+01 6.95345e+01 -8.98418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37584e+04 -1.50655e+04 -1.23600e+05 3.10028e+04 -9.25967e+04 Temperature Pressure (bar) Constr. rmsd 3.03645e+02 5.36768e+01 2.05155e-04 DD step 57704999 load imb.: force 25.9% Step Time Lambda 57705000 1154100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28235e+03 1.19779e+04 1.27857e+01 7.58595e+01 -8.92818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42133e+04 -1.51554e+04 -1.23301e+05 3.12995e+04 -9.20020e+04 Temperature Pressure (bar) Constr. rmsd 3.06550e+02 5.01189e+01 2.08739e-04 DD step 57709999 load imb.: force 19.9% Step Time Lambda 57710000 1154200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31297e+03 1.18559e+04 1.07588e+01 5.22875e+01 -8.96949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42552e+04 -1.50694e+04 -1.23788e+05 3.05831e+04 -9.32045e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 2.67403e+01 1.93858e-04 DD step 57714999 load imb.: force 24.0% Step Time Lambda 57715000 1154300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96775e+03 1.16876e+04 2.09862e+01 5.98804e+01 -8.96670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37882e+04 -1.48806e+04 -1.23600e+05 3.03031e+04 -9.32965e+04 Temperature Pressure (bar) Constr. rmsd 2.96792e+02 3.70444e+01 1.99870e-04 DD step 57719999 load imb.: force 26.5% Step Time Lambda 57720000 1154400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02426e+03 1.19358e+04 1.49045e+01 4.72793e+01 -8.93643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40067e+04 -1.50273e+04 -1.23376e+05 3.08812e+04 -9.24950e+04 Temperature Pressure (bar) Constr. rmsd 3.02453e+02 3.20869e+00 2.02567e-04 DD step 57724999 load imb.: force 25.1% Step Time Lambda 57725000 1154500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08408e+03 1.18286e+04 1.72381e+01 6.42862e+01 -8.94742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43196e+04 -1.50972e+04 -1.23897e+05 3.07518e+04 -9.31451e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 3.32406e+01 2.02669e-04 DD step 57729999 load imb.: force 22.2% Step Time Lambda 57730000 1154600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12580e+03 1.18775e+04 3.36161e+01 6.02025e+01 -8.89485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.51632e+04 -1.23530e+05 3.07435e+04 -9.27865e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 4.37768e+01 1.99158e-04 DD step 57734999 load imb.: force 22.0% Step Time Lambda 57735000 1154700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97965e+03 1.18150e+04 2.21244e+01 5.29080e+01 -8.97178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37992e+04 -1.49047e+04 -1.23552e+05 3.03977e+04 -9.31543e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 -2.42592e+01 1.89940e-04 DD step 57739999 load imb.: force 25.8% Step Time Lambda 57740000 1154800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11556e+03 1.18261e+04 1.45400e+01 4.92829e+01 -8.91839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35934e+04 -1.50795e+04 -1.22851e+05 3.03451e+04 -9.25062e+04 Temperature Pressure (bar) Constr. rmsd 2.97204e+02 5.80351e+01 1.92530e-04 DD step 57744999 load imb.: force 21.8% Step Time Lambda 57745000 1154900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80068e+03 1.17701e+04 1.95031e+01 5.61947e+01 -8.96580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37343e+04 -1.49048e+04 -1.23651e+05 3.05762e+04 -9.30745e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 -6.86968e+00 1.91749e-04 DD step 57749999 load imb.: force 22.3% Step Time Lambda 57750000 1155000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13092e+03 1.17743e+04 1.65737e+01 5.82407e+01 -8.91698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47036e+04 -1.50838e+04 -1.23977e+05 3.08914e+04 -9.30858e+04 Temperature Pressure (bar) Constr. rmsd 3.02553e+02 5.71079e+01 1.91491e-04 DD step 57754999 load imb.: force 22.6% Step Time Lambda 57755000 1155100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93482e+03 1.17887e+04 1.62282e+01 5.98068e+01 -8.97328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33584e+04 -1.49626e+04 -1.23254e+05 3.04856e+04 -9.27687e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 -1.10297e+02 1.87220e-04 DD step 57759999 load imb.: force 25.0% Step Time Lambda 57760000 1155200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09174e+03 1.20442e+04 1.81240e+01 5.09262e+01 -8.98643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38019e+04 -1.51006e+04 -1.23562e+05 3.07855e+04 -9.27762e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 3.44130e-01 2.00551e-04 DD step 57764999 load imb.: force 24.7% Step Time Lambda 57765000 1155300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17263e+03 1.16904e+04 1.70582e+01 8.05287e+01 -8.97416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35236e+04 -1.49301e+04 -1.23235e+05 3.03061e+04 -9.29288e+04 Temperature Pressure (bar) Constr. rmsd 2.96821e+02 -4.24529e+01 2.08825e-04 DD step 57769999 load imb.: force 22.2% Step Time Lambda 57770000 1155400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09581e+03 1.18830e+04 7.62497e+00 6.69008e+01 -8.87188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43799e+04 -1.50447e+04 -1.23090e+05 3.01752e+04 -9.29148e+04 Temperature Pressure (bar) Constr. rmsd 2.95539e+02 7.17327e+01 1.94156e-04 DD step 57774999 load imb.: force 29.5% Step Time Lambda 57775000 1155500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23344e+03 1.19662e+04 1.37143e+01 6.19171e+01 -8.92247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42819e+04 -1.49930e+04 -1.23224e+05 3.07874e+04 -9.24369e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 -9.60528e+00 1.82406e-04 DD step 57779999 load imb.: force 21.9% Step Time Lambda 57780000 1155600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04711e+03 1.18422e+04 1.36123e+01 4.78140e+01 -8.90834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37577e+04 -1.49158e+04 -1.22806e+05 3.06096e+04 -9.21965e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -5.80182e+01 1.97535e-04 DD step 57784999 load imb.: force 23.0% Step Time Lambda 57785000 1155700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27837e+03 1.18863e+04 1.65711e+01 6.66657e+01 -8.92609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40328e+04 -1.51217e+04 -1.23167e+05 3.09609e+04 -9.22066e+04 Temperature Pressure (bar) Constr. rmsd 3.03235e+02 3.46821e+01 1.84899e-04 DD step 57789999 load imb.: force 24.9% Step Time Lambda 57790000 1155800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02441e+03 1.19505e+04 1.52473e+01 4.71153e+01 -8.91928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41089e+04 -1.50559e+04 -1.23320e+05 3.04297e+04 -9.28906e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 4.51756e+01 1.93219e-04 DD step 57794999 load imb.: force 25.2% Step Time Lambda 57795000 1155900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08134e+03 1.20996e+04 1.04141e+01 6.83375e+01 -8.93519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44820e+04 -1.50704e+04 -1.23645e+05 3.05600e+04 -9.30845e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 -3.12041e+01 2.07977e-04 DD step 57799999 load imb.: force 25.0% Step Time Lambda 57800000 1156000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08495e+03 1.17867e+04 1.61259e+01 4.54336e+01 -8.98843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37235e+04 -1.50295e+04 -1.23704e+05 3.07623e+04 -9.29418e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 -8.46302e+01 1.95129e-04 DD step 57804999 load imb.: force 23.4% Step Time Lambda 57805000 1156100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40459e+03 1.17821e+04 1.71677e+01 5.94099e+01 -9.00301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.50862e+04 -1.23774e+05 3.05224e+04 -9.32518e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 2.53342e+00 1.97636e-04 DD step 57809999 load imb.: force 25.8% Step Time Lambda 57810000 1156200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09563e+03 1.18746e+04 2.71813e+01 5.54079e+01 -8.94301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43193e+04 -1.50885e+04 -1.23785e+05 3.05262e+04 -9.32589e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 6.60378e+01 2.00141e-04 DD step 57814999 load imb.: force 24.3% Step Time Lambda 57815000 1156300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25962e+03 1.18556e+04 1.66424e+01 6.66846e+01 -8.99588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37692e+04 -1.50414e+04 -1.23571e+05 3.08983e+04 -9.26725e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 5.31774e+01 1.93850e-04 DD step 57819999 load imb.: force 21.1% Step Time Lambda 57820000 1156400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05370e+03 1.19105e+04 2.24879e+01 6.55426e+01 -8.90131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42433e+04 -1.50514e+04 -1.23256e+05 3.04411e+04 -9.28144e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -2.93473e+01 1.91748e-04 DD step 57824999 load imb.: force 26.3% Step Time Lambda 57825000 1156500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13247e+03 1.18386e+04 1.79875e+01 7.91482e+01 -8.93315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39413e+04 -1.49511e+04 -1.23156e+05 3.09502e+04 -9.22055e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 5.23658e+01 2.09217e-04 DD step 57829999 load imb.: force 22.3% Step Time Lambda 57830000 1156600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09891e+03 1.20138e+04 1.71355e+01 9.07133e+01 -8.95764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39293e+04 -1.49337e+04 -1.23219e+05 3.03496e+04 -9.28692e+04 Temperature Pressure (bar) Constr. rmsd 2.97247e+02 -1.88258e+01 1.86892e-04 DD step 57834999 load imb.: force 24.2% Step Time Lambda 57835000 1156700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85831e+03 1.18583e+04 1.62704e+01 5.89258e+01 -8.92633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33308e+04 -1.48859e+04 -1.22688e+05 3.05473e+04 -9.21408e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 -1.32526e+01 1.94163e-04 DD step 57839999 load imb.: force 23.5% Step Time Lambda 57840000 1156800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93035e+03 1.21524e+04 2.59749e+01 6.12420e+01 -8.89829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50883e+04 -1.51317e+04 -1.24033e+05 3.04056e+04 -9.36273e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 1.05543e+02 2.02490e-04 DD step 57844999 load imb.: force 23.6% Step Time Lambda 57845000 1156900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96402e+03 1.20217e+04 1.56152e+01 6.11771e+01 -8.99074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36901e+04 -1.50133e+04 -1.23548e+05 3.11883e+04 -9.23600e+04 Temperature Pressure (bar) Constr. rmsd 3.05462e+02 -3.53750e+01 1.89431e-04 DD step 57849999 load imb.: force 27.8% Step Time Lambda 57850000 1157000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95569e+03 1.19294e+04 2.02310e+01 5.74771e+01 -8.91847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47462e+04 -1.51956e+04 -1.24164e+05 3.05064e+04 -9.36572e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 1.29982e+01 1.98455e-04 DD step 57854999 load imb.: force 24.5% Step Time Lambda 57855000 1157100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90653e+03 1.19385e+04 2.10191e+01 4.12300e+01 -8.91812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40720e+04 -1.49926e+04 -1.23338e+05 3.03515e+04 -9.29870e+04 Temperature Pressure (bar) Constr. rmsd 2.97266e+02 -1.71453e+01 1.95439e-04 DD step 57859999 load imb.: force 23.2% Step Time Lambda 57860000 1157200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01992e+03 1.19972e+04 1.84540e+01 5.02387e+01 -8.96458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37961e+04 -1.51291e+04 -1.23485e+05 3.05646e+04 -9.29205e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -5.05423e+01 1.92981e-04 DD step 57864999 load imb.: force 22.2% Step Time Lambda 57865000 1157300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84712e+03 1.16734e+04 1.11204e+01 5.84577e+01 -8.88326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40765e+04 -1.47865e+04 -1.23106e+05 3.08283e+04 -9.22773e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -2.89168e+01 1.99651e-04 DD step 57869999 load imb.: force 23.5% Step Time Lambda 57870000 1157400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07029e+03 1.19605e+04 1.60903e+01 6.13345e+01 -8.93610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43827e+04 -1.50144e+04 -1.23650e+05 3.09440e+04 -9.27059e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 1.38687e+02 2.13133e-04 DD step 57874999 load imb.: force 23.3% Step Time Lambda 57875000 1157500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99619e+03 1.18081e+04 1.08811e+01 5.75219e+01 -8.89479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38444e+04 -1.48863e+04 -1.22806e+05 3.08744e+04 -9.19315e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 2.67433e+01 1.97175e-04 DD step 57879999 load imb.: force 23.3% Step Time Lambda 57880000 1157600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12852e+03 1.18398e+04 1.32736e+01 5.47536e+01 -8.98386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34609e+04 -1.50563e+04 -1.23319e+05 3.09223e+04 -9.23972e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 -8.19135e+01 2.01286e-04 DD step 57884999 load imb.: force 25.0% Step Time Lambda 57885000 1157700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07506e+03 1.18640e+04 1.87935e+01 3.93818e+01 -8.94682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42187e+04 -1.50484e+04 -1.23738e+05 3.05082e+04 -9.32299e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 -4.99819e-01 1.94641e-04 DD step 57889999 load imb.: force 22.2% Step Time Lambda 57890000 1157800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98030e+03 1.19985e+04 2.38457e+01 6.48109e+01 -8.97480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44460e+04 -1.51421e+04 -1.24269e+05 3.05201e+04 -9.37487e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 1.50987e+01 2.02438e-04 DD step 57894999 load imb.: force 23.2% Step Time Lambda 57895000 1157900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03094e+03 1.17386e+04 1.60942e+01 5.39821e+01 -8.94008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32993e+04 -1.49359e+04 -1.22796e+05 3.05736e+04 -9.22229e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 -1.98964e+01 1.96675e-04 DD step 57899999 load imb.: force 26.4% Step Time Lambda 57900000 1158000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07137e+03 1.20729e+04 1.45994e+01 6.38468e+01 -8.93772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.51983e+04 -1.24123e+05 3.04757e+04 -9.36473e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 1.56194e+01 1.94343e-04 DD step 57904999 load imb.: force 23.5% Step Time Lambda 57905000 1158100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02231e+03 1.18947e+04 2.56328e+01 6.55657e+01 -8.93477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36018e+04 -1.49448e+04 -1.22886e+05 3.07671e+04 -9.21189e+04 Temperature Pressure (bar) Constr. rmsd 3.01337e+02 4.42654e+01 2.01621e-04 DD step 57909999 load imb.: force 24.7% Step Time Lambda 57910000 1158200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07869e+03 1.17861e+04 1.47525e+01 7.55357e+01 -8.91715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40460e+04 -1.48991e+04 -1.23161e+05 3.04762e+04 -9.26853e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 4.37255e+01 1.91765e-04 DD step 57914999 load imb.: force 26.4% Step Time Lambda 57915000 1158300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02760e+03 1.18367e+04 7.54858e+00 6.39734e+01 -8.88425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42184e+04 -1.50043e+04 -1.23129e+05 3.09479e+04 -9.21815e+04 Temperature Pressure (bar) Constr. rmsd 3.03107e+02 -3.83322e+01 2.00667e-04 DD step 57919999 load imb.: force 23.5% Step Time Lambda 57920000 1158400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92679e+03 1.19496e+04 3.73296e+01 3.52573e+01 -8.92779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41755e+04 -1.51483e+04 -1.23653e+05 3.04821e+04 -9.31706e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 4.32654e+01 2.02588e-04 DD step 57924999 load imb.: force 23.4% Step Time Lambda 57925000 1158500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00554e+03 1.19216e+04 9.84282e+00 5.05317e+01 -8.91349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37710e+04 -1.48902e+04 -1.22809e+05 3.06081e+04 -9.22005e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 -8.99677e+01 1.95133e-04 DD step 57929999 load imb.: force 22.3% Step Time Lambda 57930000 1158600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83930e+03 1.20211e+04 8.13399e+00 5.73369e+01 -8.97769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43903e+04 -1.48286e+04 -1.24070e+05 3.07943e+04 -9.32756e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -4.98386e+01 2.04468e-04 DD step 57934999 load imb.: force 20.7% Step Time Lambda 57935000 1158700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11157e+03 1.17415e+04 1.09938e+01 6.29846e+01 -8.97499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40874e+04 -1.50682e+04 -1.23978e+05 3.07174e+04 -9.32610e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 5.80260e+00 1.96273e-04 DD step 57939999 load imb.: force 19.7% Step Time Lambda 57940000 1158800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96910e+03 1.15282e+04 2.70456e+01 6.32891e+01 -8.97370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37434e+04 -1.48440e+04 -1.23737e+05 3.08429e+04 -9.28938e+04 Temperature Pressure (bar) Constr. rmsd 3.02079e+02 3.42875e+01 1.91608e-04 DD step 57944999 load imb.: force 23.2% Step Time Lambda 57945000 1158900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86846e+03 1.18060e+04 2.52361e+01 8.08602e+01 -8.92925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32975e+04 -1.49892e+04 -1.22799e+05 3.07482e+04 -9.20505e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 -4.30304e+01 1.91874e-04 DD step 57949999 load imb.: force 23.1% Step Time Lambda 57950000 1159000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08903e+03 1.19068e+04 1.10841e+01 4.44157e+01 -8.93092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40058e+04 -1.49950e+04 -1.23259e+05 3.05525e+04 -9.27061e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 -6.74691e+01 1.92987e-04 DD step 57954999 load imb.: force 21.6% Step Time Lambda 57955000 1159100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04736e+03 1.19168e+04 1.12548e+01 4.85119e+01 -8.93906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39763e+04 -1.49601e+04 -1.23303e+05 3.02028e+04 -9.31003e+04 Temperature Pressure (bar) Constr. rmsd 2.95809e+02 -5.84648e+01 1.84354e-04 DD step 57959999 load imb.: force 23.2% Step Time Lambda 57960000 1159200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10170e+03 1.17714e+04 1.99567e+01 4.02809e+01 -8.88695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35320e+04 -1.48757e+04 -1.22344e+05 3.07464e+04 -9.15975e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 -1.25695e+01 1.98350e-04 DD step 57964999 load imb.: force 25.9% Step Time Lambda 57965000 1159300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06695e+03 1.19701e+04 2.24646e+01 5.38047e+01 -8.93708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42145e+04 -1.50602e+04 -1.23532e+05 3.09469e+04 -9.25853e+04 Temperature Pressure (bar) Constr. rmsd 3.03098e+02 -1.38231e+01 1.95245e-04 DD step 57969999 load imb.: force 21.6% Step Time Lambda 57970000 1159400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08035e+03 1.19710e+04 2.06036e+01 5.54457e+01 -8.94682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.49713e+04 -1.24033e+05 3.07136e+04 -9.33192e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 -7.73444e+01 2.07081e-04 DD step 57974999 load imb.: force 20.4% Step Time Lambda 57975000 1159500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14967e+03 1.20077e+04 2.88817e+01 6.31634e+01 -8.96064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37235e+04 -1.51883e+04 -1.23269e+05 3.06697e+04 -9.25991e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 -5.04877e+01 2.03908e-04 DD step 57979999 load imb.: force 21.1% Step Time Lambda 57980000 1159600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00224e+03 1.18690e+04 1.54654e+01 8.22285e+01 -8.97591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32537e+04 -1.51051e+04 -1.23149e+05 3.06292e+04 -9.25198e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 -6.03621e+01 2.07212e-04 DD step 57984999 load imb.: force 20.3% Step Time Lambda 57985000 1159700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15071e+03 1.19622e+04 2.45272e+01 7.20650e+01 -8.92015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40289e+04 -1.50165e+04 -1.23037e+05 3.06473e+04 -9.23902e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 -9.95389e+01 2.06450e-04 DD step 57989999 load imb.: force 21.0% Step Time Lambda 57990000 1159800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93711e+03 1.17202e+04 8.75261e+00 5.61029e+01 -8.97936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31772e+04 -1.49128e+04 -1.23161e+05 3.00676e+04 -9.30939e+04 Temperature Pressure (bar) Constr. rmsd 2.94485e+02 -6.29202e+01 1.79591e-04 DD step 57994999 load imb.: force 23.6% Step Time Lambda 57995000 1159900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98025e+03 1.17455e+04 1.98293e+01 5.94285e+01 -8.88629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38818e+04 -1.49090e+04 -1.22849e+05 3.08515e+04 -9.19972e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 -6.48058e+01 1.88596e-04 DD step 57999999 load imb.: force 24.0% Step Time Lambda 58000000 1160000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01590e+03 1.20001e+04 1.42778e+01 5.04949e+01 -8.92655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38612e+04 -1.49408e+04 -1.22987e+05 3.07074e+04 -9.22794e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 -3.22309e+01 2.05787e-04 DD step 58004999 load imb.: force 24.6% Step Time Lambda 58005000 1160100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99137e+03 1.19090e+04 2.46945e+01 5.96729e+01 -8.93679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39646e+04 -1.50485e+04 -1.23396e+05 3.05008e+04 -9.28955e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 -1.07079e+02 1.89347e-04 DD step 58009999 load imb.: force 22.9% Step Time Lambda 58010000 1160200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05541e+03 1.22114e+04 2.01371e+01 6.08756e+01 -8.92865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45702e+04 -1.51558e+04 -1.23665e+05 3.02774e+04 -9.33874e+04 Temperature Pressure (bar) Constr. rmsd 2.96540e+02 -8.07336e+01 1.90104e-04 DD step 58014999 load imb.: force 21.9% Step Time Lambda 58015000 1160300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90951e+03 1.18929e+04 3.31116e+01 5.07577e+01 -8.89040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41603e+04 -1.50845e+04 -1.23263e+05 3.11428e+04 -9.21198e+04 Temperature Pressure (bar) Constr. rmsd 3.05016e+02 2.33844e+00 2.06828e-04 DD step 58019999 load imb.: force 24.2% Step Time Lambda 58020000 1160400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08088e+03 1.17986e+04 1.36845e+01 5.95207e+01 -8.93621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33558e+04 -1.49405e+04 -1.22706e+05 3.08345e+04 -9.18712e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -8.05277e+01 2.03850e-04 Writing checkpoint, step 58022290 at Thu Apr 2 12:40:04 2015 DD step 58024999 load imb.: force 25.4% Step Time Lambda 58025000 1160500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16437e+03 1.19680e+04 1.80727e+01 5.56245e+01 -8.97180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39666e+04 -1.51937e+04 -1.23672e+05 3.06386e+04 -9.30336e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 3.71851e+01 1.94873e-04 DD step 58029999 load imb.: force 22.9% Step Time Lambda 58030000 1160600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07862e+03 1.16899e+04 2.37409e+01 6.77547e+01 -8.94110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36553e+04 -1.50401e+04 -1.23246e+05 3.04392e+04 -9.28071e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 -3.13687e+01 1.98454e-04 DD step 58034999 load imb.: force 24.1% Step Time Lambda 58035000 1160700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31348e+03 1.18753e+04 2.11184e+01 4.85099e+01 -8.94725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36426e+04 -1.50569e+04 -1.22914e+05 3.04102e+04 -9.25033e+04 Temperature Pressure (bar) Constr. rmsd 2.97841e+02 2.27642e+01 2.00505e-04 DD step 58039999 load imb.: force 22.4% Step Time Lambda 58040000 1160800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08860e+03 1.19756e+04 3.52087e+01 4.90850e+01 -9.00148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41484e+04 -1.50552e+04 -1.24070e+05 3.05673e+04 -9.35027e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 4.21127e+01 1.92787e-04 DD step 58044999 load imb.: force 23.7% Step Time Lambda 58045000 1160900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01681e+03 1.20673e+04 2.09190e+01 7.80858e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.50442e+04 -1.23113e+05 3.06909e+04 -9.24223e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 3.76306e+01 1.98458e-04 DD step 58049999 load imb.: force 20.5% Step Time Lambda 58050000 1161000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98051e+03 1.18545e+04 1.63994e+01 6.67670e+01 -8.94087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37292e+04 -1.50215e+04 -1.23241e+05 3.00918e+04 -9.31493e+04 Temperature Pressure (bar) Constr. rmsd 2.94723e+02 -2.20862e+01 1.96893e-04 DD step 58054999 load imb.: force 29.5% Step Time Lambda 58055000 1161100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05019e+03 1.18616e+04 1.91213e+01 7.05091e+01 -8.95864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35228e+04 -1.50077e+04 -1.23116e+05 3.08541e+04 -9.22614e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 4.29107e+01 2.04911e-04 DD step 58059999 load imb.: force 25.8% Step Time Lambda 58060000 1161200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05918e+03 1.17806e+04 1.28921e+01 5.66594e+01 -8.85121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.51092e+04 -1.22870e+05 3.07680e+04 -9.21021e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 5.08356e+01 1.98396e-04 DD step 58064999 load imb.: force 23.8% Step Time Lambda 58065000 1161300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14033e+03 1.21397e+04 1.07922e+01 5.34091e+01 -8.89701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45743e+04 -1.53225e+04 -1.23523e+05 3.08730e+04 -9.26497e+04 Temperature Pressure (bar) Constr. rmsd 3.02374e+02 -5.01523e+00 1.97607e-04 DD step 58069999 load imb.: force 23.7% Step Time Lambda 58070000 1161400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11032e+03 1.17999e+04 1.63497e+01 5.46364e+01 -8.93944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36053e+04 -1.50422e+04 -1.23061e+05 3.11056e+04 -9.19551e+04 Temperature Pressure (bar) Constr. rmsd 3.04651e+02 -1.07361e+01 2.08828e-04 DD step 58074999 load imb.: force 22.1% Step Time Lambda 58075000 1161500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92315e+03 1.17759e+04 8.84975e+00 6.79830e+01 -8.94089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37911e+04 -1.47355e+04 -1.23160e+05 3.06486e+04 -9.25110e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 4.37941e+01 1.97304e-04 DD step 58079999 load imb.: force 23.4% Step Time Lambda 58080000 1161600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88624e+03 1.18834e+04 1.13426e+01 4.79660e+01 -8.85335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39323e+04 -1.49396e+04 -1.22576e+05 3.08063e+04 -9.17700e+04 Temperature Pressure (bar) Constr. rmsd 3.01721e+02 6.72804e+01 1.93982e-04 DD step 58084999 load imb.: force 22.4% Step Time Lambda 58085000 1161700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06338e+03 1.16153e+04 6.91584e+00 6.27446e+01 -8.91333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39195e+04 -1.49169e+04 -1.23221e+05 3.06091e+04 -9.26123e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 7.29581e+01 2.09190e-04 DD step 58089999 load imb.: force 24.9% Step Time Lambda 58090000 1161800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12538e+03 1.18978e+04 1.80221e+01 4.78513e+01 -8.93782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43524e+04 -1.51010e+04 -1.23743e+05 3.07391e+04 -9.30034e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 -2.42426e+01 2.11778e-04 DD step 58094999 load imb.: force 23.2% Step Time Lambda 58095000 1161900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96814e+03 1.18630e+04 1.38202e+01 6.24028e+01 -8.98067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38705e+04 -1.50668e+04 -1.23837e+05 3.04591e+04 -9.33775e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 -9.92998e+01 1.81210e-04 DD step 58099999 load imb.: force 19.3% Step Time Lambda 58100000 1162000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89497e+03 1.17587e+04 1.63382e+01 6.03132e+01 -8.93959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36790e+04 -1.49474e+04 -1.23292e+05 3.04911e+04 -9.28009e+04 Temperature Pressure (bar) Constr. rmsd 2.98634e+02 -2.47377e+01 1.95640e-04 DD step 58104999 load imb.: force 23.1% Step Time Lambda 58105000 1162100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09289e+03 1.18012e+04 6.69980e+00 5.86106e+01 -8.94362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45706e+04 -1.50313e+04 -1.24079e+05 3.08272e+04 -9.32516e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 -2.60412e+01 2.08720e-04 DD step 58109999 load imb.: force 23.8% Step Time Lambda 58110000 1162200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99355e+03 1.18421e+04 1.44265e+01 5.72139e+01 -8.89543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34246e+04 -1.48560e+04 -1.22328e+05 3.08319e+04 -9.14958e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 -4.66500e+01 2.04779e-04 DD step 58114999 load imb.: force 23.5% Step Time Lambda 58115000 1162300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09720e+03 1.19906e+04 1.24541e+01 7.92059e+01 -8.92134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45680e+04 -1.50430e+04 -1.23645e+05 3.06594e+04 -9.29854e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 -5.75549e+01 2.00032e-04 DD step 58119999 load imb.: force 24.1% Step Time Lambda 58120000 1162400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02587e+03 1.15769e+04 1.35603e+01 6.93533e+01 -8.91560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40249e+04 -1.48557e+04 -1.23351e+05 3.06654e+04 -9.26855e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 8.82488e+01 1.99869e-04 DD step 58124999 load imb.: force 25.5% Step Time Lambda 58125000 1162500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15906e+03 1.19552e+04 1.33830e+01 7.58657e+01 -8.93547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39215e+04 -1.50448e+04 -1.23117e+05 3.07661e+04 -9.23513e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 -3.34313e+01 1.84855e-04 DD step 58129999 load imb.: force 26.7% Step Time Lambda 58130000 1162600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06747e+03 1.18437e+04 2.42653e+01 6.77137e+01 -8.99808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38171e+04 -1.50569e+04 -1.23852e+05 3.05909e+04 -9.32608e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 -6.64435e+01 1.85933e-04 DD step 58134999 load imb.: force 22.7% Step Time Lambda 58135000 1162700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93556e+03 1.19896e+04 2.00370e+01 7.00728e+01 -8.93999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44240e+04 -1.50462e+04 -1.23855e+05 3.03345e+04 -9.35204e+04 Temperature Pressure (bar) Constr. rmsd 2.97099e+02 9.61356e+01 1.91997e-04 DD step 58139999 load imb.: force 23.9% Step Time Lambda 58140000 1162800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96522e+03 1.18033e+04 1.72973e+01 6.18968e+01 -8.92998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37362e+04 -1.49492e+04 -1.23137e+05 3.07546e+04 -9.23828e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 -7.38433e+01 1.88344e-04 DD step 58144999 load imb.: force 25.6% Step Time Lambda 58145000 1162900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09854e+03 1.18038e+04 2.21233e+01 7.46045e+01 -8.97647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40810e+04 -1.49833e+04 -1.23830e+05 3.05194e+04 -9.33105e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 -9.70071e+01 1.87645e-04 DD step 58149999 load imb.: force 26.4% Step Time Lambda 58150000 1163000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04175e+03 1.17607e+04 1.16244e+01 5.67438e+01 -8.95010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34807e+04 -1.48510e+04 -1.22962e+05 3.04726e+04 -9.24893e+04 Temperature Pressure (bar) Constr. rmsd 2.98452e+02 3.44172e+01 1.89244e-04 DD step 58154999 load imb.: force 21.5% Step Time Lambda 58155000 1163100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04346e+03 1.22032e+04 1.16811e+01 5.95092e+01 -8.99739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44075e+04 -1.51483e+04 -1.24212e+05 3.05202e+04 -9.36917e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -4.09424e+01 1.93961e-04 DD step 58159999 load imb.: force 23.6% Step Time Lambda 58160000 1163200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02345e+03 1.19821e+04 1.42552e+01 5.05899e+01 -8.90113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40074e+04 -1.49549e+04 -1.22903e+05 3.04253e+04 -9.24779e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 2.38748e+01 1.93061e-04 DD step 58164999 load imb.: force 23.3% Step Time Lambda 58165000 1163300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05651e+03 1.18070e+04 2.10188e+01 5.20277e+01 -8.93504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37039e+04 -1.49631e+04 -1.23081e+05 3.07922e+04 -9.22886e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -5.29345e+01 1.93204e-04 DD step 58169999 load imb.: force 20.1% Step Time Lambda 58170000 1163400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01844e+03 1.18741e+04 1.32338e+01 6.36052e+01 -8.96588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36088e+04 -1.50748e+04 -1.23373e+05 3.03673e+04 -9.30057e+04 Temperature Pressure (bar) Constr. rmsd 2.97421e+02 -2.87788e+01 1.97139e-04 DD step 58174999 load imb.: force 24.0% Step Time Lambda 58175000 1163500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11030e+03 1.19182e+04 2.53577e+01 7.53586e+01 -8.96765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37992e+04 -1.50254e+04 -1.23372e+05 3.10658e+04 -9.23062e+04 Temperature Pressure (bar) Constr. rmsd 3.04261e+02 -1.42816e+01 1.94251e-04 DD step 58179999 load imb.: force 21.6% Step Time Lambda 58180000 1163600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04391e+03 1.17929e+04 2.42502e+01 5.36615e+01 -8.96923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38835e+04 -1.50919e+04 -1.23753e+05 3.06042e+04 -9.31489e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 2.97718e-02 1.91928e-04 DD step 58184999 load imb.: force 24.2% Step Time Lambda 58185000 1163700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04776e+03 1.20678e+04 1.08984e+01 4.78485e+01 -8.95018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41136e+04 -1.51347e+04 -1.23576e+05 3.03338e+04 -9.32420e+04 Temperature Pressure (bar) Constr. rmsd 2.97092e+02 -2.53483e+01 1.94686e-04 DD step 58189999 load imb.: force 22.6% Step Time Lambda 58190000 1163800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01315e+03 1.19575e+04 1.09646e+01 7.07607e+01 -8.90809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44740e+04 -1.50823e+04 -1.23585e+05 3.08608e+04 -9.27240e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 4.67598e+01 2.05536e-04 DD step 58194999 load imb.: force 23.9% Step Time Lambda 58195000 1163900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20796e+03 1.19148e+04 1.31689e+01 8.57896e+01 -8.91538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42423e+04 -1.51438e+04 -1.23318e+05 3.07815e+04 -9.25368e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 4.83347e+01 1.90488e-04 DD step 58199999 load imb.: force 22.4% Step Time Lambda 58200000 1164000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87508e+03 1.17328e+04 2.58094e+01 5.34430e+01 -8.86197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45816e+04 -1.50548e+04 -1.23569e+05 3.02421e+04 -9.33268e+04 Temperature Pressure (bar) Constr. rmsd 2.96194e+02 -2.44015e+01 2.01257e-04 DD step 58204999 load imb.: force 25.4% Step Time Lambda 58205000 1164100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11014e+03 1.18375e+04 1.74930e+01 6.04998e+01 -8.93853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40486e+04 -1.49962e+04 -1.23405e+05 3.07921e+04 -9.26125e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -8.01083e+01 2.00995e-04 DD step 58209999 load imb.: force 21.7% Step Time Lambda 58210000 1164200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19730e+03 1.18028e+04 2.11187e+01 7.06241e+01 -8.93454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38074e+04 -1.49783e+04 -1.23039e+05 3.04028e+04 -9.26365e+04 Temperature Pressure (bar) Constr. rmsd 2.97769e+02 7.06547e+01 2.03087e-04 DD step 58214999 load imb.: force 22.5% Step Time Lambda 58215000 1164300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17477e+03 1.19470e+04 1.01281e+01 5.58782e+01 -8.96706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37723e+04 -1.52152e+04 -1.23470e+05 3.07231e+04 -9.27472e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 -3.82194e+01 1.96777e-04 DD step 58219999 load imb.: force 25.0% Step Time Lambda 58220000 1164400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03374e+03 1.19104e+04 2.75429e+01 5.18727e+01 -8.93660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42628e+04 -1.49867e+04 -1.23592e+05 3.03615e+04 -9.32305e+04 Temperature Pressure (bar) Constr. rmsd 2.97364e+02 6.73451e+01 1.88178e-04 DD step 58224999 load imb.: force 21.4% Step Time Lambda 58225000 1164500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05924e+03 1.17764e+04 1.54798e+01 6.14184e+01 -8.88930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45960e+04 -1.49915e+04 -1.23568e+05 3.04828e+04 -9.30851e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 -4.23099e+01 1.85772e-04 DD step 58229999 load imb.: force 21.7% Step Time Lambda 58230000 1164600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08170e+03 1.21985e+04 1.53523e+01 6.42385e+01 -8.94934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39098e+04 -1.52187e+04 -1.23262e+05 3.06496e+04 -9.26126e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 -3.16480e+01 2.03032e-04 DD step 58234999 load imb.: force 22.1% Step Time Lambda 58235000 1164700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12933e+03 1.18903e+04 1.30563e+01 6.87972e+01 -8.92016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38311e+04 -1.50360e+04 -1.22967e+05 3.09575e+04 -9.20097e+04 Temperature Pressure (bar) Constr. rmsd 3.03202e+02 -2.09286e+01 1.93350e-04 DD step 58239999 load imb.: force 24.8% Step Time Lambda 58240000 1164800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99122e+03 1.19936e+04 2.36873e+01 7.37147e+01 -8.90923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42322e+04 -1.51682e+04 -1.23410e+05 3.04798e+04 -9.29307e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 3.24048e+01 2.06459e-04 DD step 58244999 load imb.: force 22.3% Step Time Lambda 58245000 1164900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27005e+03 1.20468e+04 6.67052e+00 6.09224e+01 -8.99962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37383e+04 -1.50815e+04 -1.23432e+05 3.03639e+04 -9.30677e+04 Temperature Pressure (bar) Constr. rmsd 2.97387e+02 -7.34971e+01 1.95283e-04 DD step 58249999 load imb.: force 24.2% Step Time Lambda 58250000 1165000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11619e+03 1.18620e+04 1.27394e+01 1.04501e+02 -8.91586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37223e+04 -1.50318e+04 -1.22817e+05 3.02686e+04 -9.25487e+04 Temperature Pressure (bar) Constr. rmsd 2.96454e+02 -1.45405e+01 1.93103e-04 DD step 58254999 load imb.: force 23.4% Step Time Lambda 58255000 1165100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92195e+03 1.19258e+04 1.70457e+01 4.59229e+01 -8.89342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34897e+04 -1.51133e+04 -1.22626e+05 3.03261e+04 -9.23003e+04 Temperature Pressure (bar) Constr. rmsd 2.97018e+02 2.95089e+01 1.90529e-04 DD step 58259999 load imb.: force 25.6% Step Time Lambda 58260000 1165200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09164e+03 1.18101e+04 1.73913e+01 5.23707e+01 -8.91606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36317e+04 -1.49508e+04 -1.22772e+05 3.08061e+04 -9.19654e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 3.69927e+01 2.03827e-04 DD step 58264999 load imb.: force 23.2% Step Time Lambda 58265000 1165300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11367e+03 1.17583e+04 2.22805e+01 5.69353e+01 -8.94871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39378e+04 -1.50010e+04 -1.23475e+05 3.05885e+04 -9.28862e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 1.16281e+02 2.11562e-04 DD step 58269999 load imb.: force 22.4% Step Time Lambda 58270000 1165400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88326e+03 1.19388e+04 1.01757e+01 7.34671e+01 -8.88721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39273e+04 -1.49141e+04 -1.22808e+05 3.02754e+04 -9.25323e+04 Temperature Pressure (bar) Constr. rmsd 2.96521e+02 -8.57977e+01 2.08707e-04 DD step 58274999 load imb.: force 25.3% Step Time Lambda 58275000 1165500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16238e+03 1.18913e+04 1.30316e+01 6.03162e+01 -8.96459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35184e+04 -1.49753e+04 -1.23013e+05 3.06742e+04 -9.23385e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 2.48617e+01 1.87905e-04 DD step 58279999 load imb.: force 24.4% Step Time Lambda 58280000 1165600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00305e+03 1.17751e+04 1.15374e+01 5.54723e+01 -8.93322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38705e+04 -1.50168e+04 -1.23374e+05 3.06982e+04 -9.26762e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 -6.10193e+01 1.89666e-04 DD step 58284999 load imb.: force 23.0% Step Time Lambda 58285000 1165700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10979e+03 1.17639e+04 1.13736e+01 7.55752e+01 -8.95406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.49844e+04 -1.23981e+05 3.02190e+04 -9.37620e+04 Temperature Pressure (bar) Constr. rmsd 2.95968e+02 -3.61065e+01 1.89494e-04 DD step 58289999 load imb.: force 23.9% Step Time Lambda 58290000 1165800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91333e+03 1.17618e+04 1.94880e+01 3.20718e+01 -8.93962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35778e+04 -1.50033e+04 -1.23251e+05 3.06021e+04 -9.26485e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 1.11085e+01 1.97211e-04 DD step 58294999 load imb.: force 22.7% Step Time Lambda 58295000 1165900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08842e+03 1.19988e+04 1.39000e+01 4.23032e+01 -8.91892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36803e+04 -1.50260e+04 -1.22752e+05 3.02753e+04 -9.24768e+04 Temperature Pressure (bar) Constr. rmsd 2.96519e+02 1.35302e+01 1.85952e-04 DD step 58299999 load imb.: force 24.9% Step Time Lambda 58300000 1166000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14385e+03 1.17559e+04 1.36216e+01 6.00580e+01 -8.90343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39151e+04 -1.49057e+04 -1.22882e+05 3.10839e+04 -9.17978e+04 Temperature Pressure (bar) Constr. rmsd 3.04439e+02 1.29865e+02 2.03584e-04 DD step 58304999 load imb.: force 22.4% Step Time Lambda 58305000 1166100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18337e+03 1.20347e+04 1.65211e+01 7.79039e+01 -8.91106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45707e+04 -1.51092e+04 -1.23478e+05 3.04679e+04 -9.30102e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 -4.33156e+01 1.92590e-04 DD step 58309999 load imb.: force 22.6% Step Time Lambda 58310000 1166200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13132e+03 1.18039e+04 9.39024e+00 5.89000e+01 -8.91046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41525e+04 -1.51111e+04 -1.23365e+05 3.07364e+04 -9.26282e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 4.49698e+01 1.98939e-04 DD step 58314999 load imb.: force 23.6% Step Time Lambda 58315000 1166300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03118e+03 1.20539e+04 2.98305e+00 6.24444e+01 -8.89111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41171e+04 -1.50085e+04 -1.22886e+05 2.99562e+04 -9.29299e+04 Temperature Pressure (bar) Constr. rmsd 2.93395e+02 -2.55684e+01 1.86090e-04 DD step 58319999 load imb.: force 24.2% Step Time Lambda 58320000 1166400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11807e+03 1.16684e+04 5.72849e+00 4.64180e+01 -8.94923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41087e+04 -1.50543e+04 -1.23817e+05 3.06562e+04 -9.31605e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 4.63536e+01 1.99599e-04 DD step 58324999 load imb.: force 21.9% Step Time Lambda 58325000 1166500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95907e+03 1.18550e+04 1.20689e+01 7.18234e+01 -8.86229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35753e+04 -1.49473e+04 -1.22248e+05 3.06660e+04 -9.15816e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 -7.80476e+01 2.06778e-04 DD step 58329999 load imb.: force 24.3% Step Time Lambda 58330000 1166600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09791e+03 1.18046e+04 1.41112e+01 6.34992e+01 -8.88620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46245e+04 -1.50563e+04 -1.23563e+05 3.05728e+04 -9.29900e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 -3.73082e+01 1.95509e-04 DD step 58334999 load imb.: force 22.2% Step Time Lambda 58335000 1166700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92858e+03 1.17817e+04 9.57191e+00 5.65869e+01 -8.94475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38602e+04 -1.49603e+04 -1.23492e+05 3.06675e+04 -9.28240e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -9.81395e+01 2.00174e-04 DD step 58339999 load imb.: force 22.5% Step Time Lambda 58340000 1166800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07246e+03 1.21064e+04 2.11325e+01 5.11887e+01 -8.88868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44531e+04 -1.49825e+04 -1.23071e+05 3.03738e+04 -9.26975e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 8.30704e+01 2.00683e-04 DD step 58344999 load imb.: force 20.7% Step Time Lambda 58345000 1166900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03812e+03 1.17540e+04 1.71848e+01 5.70582e+01 -8.91429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43802e+04 -1.50319e+04 -1.23689e+05 3.04485e+04 -9.32402e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 9.18488e-01 1.95808e-04 DD step 58349999 load imb.: force 24.3% Step Time Lambda 58350000 1167000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97898e+03 1.17539e+04 6.95361e+00 5.39631e+01 -8.94199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32321e+04 -1.49010e+04 -1.22759e+05 3.11651e+04 -9.15941e+04 Temperature Pressure (bar) Constr. rmsd 3.05234e+02 -4.09639e+01 2.01379e-04 DD step 58354999 load imb.: force 26.0% Step Time Lambda 58355000 1167100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94363e+03 1.20500e+04 6.49500e+00 5.85671e+01 -8.96023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42960e+04 -1.50651e+04 -1.23905e+05 3.08818e+04 -9.30229e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 -6.28802e+01 1.94592e-04 DD step 58359999 load imb.: force 25.7% Step Time Lambda 58360000 1167200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03618e+03 1.19853e+04 8.86685e+00 4.65165e+01 -8.90070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44079e+04 -1.50400e+04 -1.23378e+05 3.06282e+04 -9.27498e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 -9.68462e+00 2.03129e-04 DD step 58364999 load imb.: force 23.5% Step Time Lambda 58365000 1167300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24297e+03 1.21148e+04 2.12337e+01 7.92276e+01 -8.90260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40531e+04 -1.51327e+04 -1.22754e+05 3.07691e+04 -9.19844e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 -7.63992e-01 1.91712e-04 DD step 58369999 load imb.: force 20.8% Step Time Lambda 58370000 1167400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22069e+03 1.19278e+04 2.31023e+01 5.41074e+01 -8.90174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45481e+04 -1.50764e+04 -1.23416e+05 3.06316e+04 -9.27846e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 2.93479e+01 2.12756e-04 DD step 58374999 load imb.: force 21.9% Step Time Lambda 58375000 1167500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28774e+03 1.17705e+04 7.70704e+00 5.87688e+01 -8.94027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35962e+04 -1.50037e+04 -1.22878e+05 3.02702e+04 -9.26077e+04 Temperature Pressure (bar) Constr. rmsd 2.96469e+02 -1.56707e+01 1.84706e-04 DD step 58379999 load imb.: force 22.4% Step Time Lambda 58380000 1167600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90680e+03 1.20108e+04 1.27668e+01 5.88535e+01 -8.97305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41267e+04 -1.50246e+04 -1.23893e+05 3.05698e+04 -9.33228e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 -7.68811e-01 2.02904e-04 DD step 58384999 load imb.: force 23.2% Step Time Lambda 58385000 1167700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13499e+03 1.20466e+04 9.60879e+00 7.61000e+01 -8.91224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36632e+04 -1.52223e+04 -1.22741e+05 3.09277e+04 -9.18129e+04 Temperature Pressure (bar) Constr. rmsd 3.02909e+02 8.61621e+00 1.96687e-04 DD step 58389999 load imb.: force 24.3% Step Time Lambda 58390000 1167800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85405e+03 1.20426e+04 1.11163e+01 6.66255e+01 -8.98172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47751e+04 -1.50259e+04 -1.24644e+05 3.01667e+04 -9.44771e+04 Temperature Pressure (bar) Constr. rmsd 2.95456e+02 2.06643e+01 1.87165e-04 DD step 58394999 load imb.: force 24.5% Step Time Lambda 58395000 1167900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07844e+03 1.18967e+04 1.61098e+01 4.94882e+01 -8.89741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38576e+04 -1.50438e+04 -1.22835e+05 3.05474e+04 -9.22873e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -2.67243e+01 1.91002e-04 DD step 58399999 load imb.: force 25.7% Step Time Lambda 58400000 1168000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32686e+03 1.18803e+04 3.65890e+01 6.78281e+01 -8.91769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40130e+04 -1.51009e+04 -1.22979e+05 3.07559e+04 -9.22232e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 2.27602e+00 1.94753e-04 DD step 58404999 load imb.: force 23.1% Step Time Lambda 58405000 1168100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92017e+03 1.19089e+04 1.87612e+01 7.16110e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35983e+04 -1.49828e+04 -1.22966e+05 3.03841e+04 -9.25818e+04 Temperature Pressure (bar) Constr. rmsd 2.97585e+02 3.58823e+01 1.93373e-04 DD step 58409999 load imb.: force 22.6% Step Time Lambda 58410000 1168200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90308e+03 1.18064e+04 1.86004e+01 8.59405e+01 -8.92229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39722e+04 -1.50572e+04 -1.23438e+05 3.14952e+04 -9.19431e+04 Temperature Pressure (bar) Constr. rmsd 3.08467e+02 7.63421e+01 2.02765e-04 DD step 58414999 load imb.: force 23.2% Step Time Lambda 58415000 1168300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10966e+03 1.19096e+04 1.56602e+01 6.41393e+01 -8.88134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.49721e+04 -1.23497e+05 3.09941e+04 -9.25025e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 3.54118e+01 2.07680e-04 DD step 58419999 load imb.: force 23.8% Step Time Lambda 58420000 1168400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98854e+03 1.19778e+04 5.52690e+00 5.90746e+01 -8.92201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37808e+04 -1.50238e+04 -1.22994e+05 3.02693e+04 -9.27245e+04 Temperature Pressure (bar) Constr. rmsd 2.96460e+02 -8.29941e+00 1.92436e-04 DD step 58424999 load imb.: force 20.2% Step Time Lambda 58425000 1168500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00460e+03 1.17009e+04 2.46567e+01 6.06742e+01 -8.92492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37351e+04 -1.50043e+04 -1.23198e+05 3.06791e+04 -9.25187e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 -1.17012e+02 1.90967e-04 DD step 58429999 load imb.: force 21.4% Step Time Lambda 58430000 1168600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16192e+03 1.18947e+04 2.96125e+01 6.75384e+01 -8.94684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37126e+04 -1.51116e+04 -1.23139e+05 3.03990e+04 -9.27398e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -5.17721e+00 1.83504e-04 DD step 58434999 load imb.: force 23.3% Step Time Lambda 58435000 1168700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92986e+03 1.20166e+04 5.96325e+00 5.89888e+01 -8.89416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37344e+04 -1.49353e+04 -1.22600e+05 3.03960e+04 -9.22038e+04 Temperature Pressure (bar) Constr. rmsd 2.97702e+02 -1.65594e+00 2.01643e-04 DD step 58439999 load imb.: force 25.2% Step Time Lambda 58440000 1168800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10160e+03 1.18790e+04 1.85884e+01 5.94278e+01 -8.92660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47658e+04 -1.52174e+04 -1.24191e+05 3.07954e+04 -9.33951e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 1.02910e+02 2.05638e-04 DD step 58444999 load imb.: force 25.6% Step Time Lambda 58445000 1168900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07645e+03 1.20490e+04 2.25387e+01 4.66961e+01 -8.88843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38155e+04 -1.50342e+04 -1.22539e+05 3.07331e+04 -9.18062e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -9.70257e+00 1.96927e-04 DD step 58449999 load imb.: force 24.7% Step Time Lambda 58450000 1169000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07032e+03 1.18466e+04 2.39118e+01 6.03528e+01 -8.91219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38941e+04 -1.50597e+04 -1.23074e+05 3.04610e+04 -9.26135e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 2.73301e+00 2.05577e-04 DD step 58454999 load imb.: force 22.4% Step Time Lambda 58455000 1169100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93302e+03 1.19896e+04 1.57696e+01 3.81736e+01 -8.90856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40463e+04 -1.49099e+04 -1.23065e+05 3.02679e+04 -9.27972e+04 Temperature Pressure (bar) Constr. rmsd 2.96447e+02 -8.20886e+00 1.92547e-04 DD step 58459999 load imb.: force 21.5% Step Time Lambda 58460000 1169200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01697e+03 1.19678e+04 1.93728e+01 8.18587e+01 -8.95101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37441e+04 -1.50227e+04 -1.23191e+05 3.02501e+04 -9.29408e+04 Temperature Pressure (bar) Constr. rmsd 2.96273e+02 -9.84055e+01 1.95620e-04 DD step 58464999 load imb.: force 22.8% Step Time Lambda 58465000 1169300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03810e+03 1.18828e+04 1.71668e+01 5.96883e+01 -8.97464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37627e+04 -1.50317e+04 -1.23543e+05 3.04009e+04 -9.31422e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 -7.05666e+00 1.91871e-04 DD step 58469999 load imb.: force 22.5% Step Time Lambda 58470000 1169400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91359e+03 1.18610e+04 1.14170e+01 7.05907e+01 -8.93318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40290e+04 -1.50172e+04 -1.23521e+05 3.07322e+04 -9.27893e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -1.01994e+02 1.94460e-04 DD step 58474999 load imb.: force 24.1% Step Time Lambda 58475000 1169500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03168e+03 1.19387e+04 1.01984e+01 9.30083e+01 -8.94538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44629e+04 -1.50317e+04 -1.23875e+05 3.05914e+04 -9.32834e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 2.21664e+01 1.99275e-04 DD step 58479999 load imb.: force 22.9% Step Time Lambda 58480000 1169600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04934e+03 1.18797e+04 1.38126e+01 6.79535e+01 -8.94229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37817e+04 -1.49731e+04 -1.23167e+05 3.05933e+04 -9.25736e+04 Temperature Pressure (bar) Constr. rmsd 2.99634e+02 -6.90556e+01 1.95793e-04 DD step 58484999 load imb.: force 22.3% Step Time Lambda 58485000 1169700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09096e+03 1.19447e+04 2.30494e+01 6.96920e+01 -8.91893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44278e+04 -1.51581e+04 -1.23647e+05 3.05512e+04 -9.30955e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 5.03161e+01 1.98799e-04 Writing checkpoint, step 58487070 at Thu Apr 2 12:55:04 2015 DD step 58489999 load imb.: force 23.0% Step Time Lambda 58490000 1169800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07840e+03 1.20289e+04 2.95153e+01 4.07201e+01 -8.96650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36700e+04 -1.50628e+04 -1.23220e+05 3.07018e+04 -9.25185e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -6.10349e+01 2.02198e-04 DD step 58494999 load imb.: force 25.5% Step Time Lambda 58495000 1169900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28371e+03 1.20882e+04 2.21072e+01 3.91840e+01 -8.95386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40097e+04 -1.51671e+04 -1.23282e+05 3.09862e+04 -9.22960e+04 Temperature Pressure (bar) Constr. rmsd 3.03482e+02 -1.44827e+02 2.06740e-04 DD step 58499999 load imb.: force 21.3% Step Time Lambda 58500000 1170000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12124e+03 1.18316e+04 2.90199e+01 5.44560e+01 -8.88871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43759e+04 -1.50454e+04 -1.23272e+05 3.07020e+04 -9.25701e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 -1.14956e+01 1.95524e-04 DD step 58504999 load imb.: force 24.0% Step Time Lambda 58505000 1170100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97159e+03 1.18962e+04 2.65974e+01 4.70460e+01 -8.95372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35280e+04 -1.49971e+04 -1.23121e+05 3.08530e+04 -9.22679e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 2.42466e+01 1.95015e-04 DD step 58509999 load imb.: force 20.5% Step Time Lambda 58510000 1170200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02476e+03 1.17877e+04 2.18571e+01 4.02296e+01 -8.88697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35929e+04 -1.50155e+04 -1.22604e+05 3.07255e+04 -9.18780e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 8.26782e+01 1.91746e-04 DD step 58514999 load imb.: force 19.6% Step Time Lambda 58515000 1170300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92451e+03 1.18095e+04 2.87915e+01 5.21861e+01 -8.96778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42949e+04 -1.48901e+04 -1.24048e+05 3.07688e+04 -9.32790e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -1.66888e+01 1.93252e-04 DD step 58519999 load imb.: force 21.4% Step Time Lambda 58520000 1170400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14387e+03 1.18934e+04 2.19606e+01 5.85391e+01 -8.93869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42002e+04 -1.50578e+04 -1.23527e+05 3.09731e+04 -9.25541e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 2.46672e+01 2.05988e-04 DD step 58524999 load imb.: force 21.0% Step Time Lambda 58525000 1170500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91688e+03 1.19811e+04 2.03607e+01 5.95818e+01 -8.92898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41744e+04 -1.49059e+04 -1.23392e+05 3.08283e+04 -9.25638e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -5.40535e+01 1.92773e-04 DD step 58529999 load imb.: force 26.6% Step Time Lambda 58530000 1170600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17503e+03 1.16189e+04 1.66609e+01 6.76627e+01 -8.89149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34661e+04 -1.49143e+04 -1.22417e+05 3.05699e+04 -9.18472e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 7.43077e+01 1.87334e-04 DD step 58534999 load imb.: force 24.9% Step Time Lambda 58535000 1170700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02768e+03 1.18828e+04 1.69239e+01 6.72722e+01 -8.89611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38374e+04 -1.49580e+04 -1.22762e+05 3.06534e+04 -9.21086e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 -8.99028e+01 2.01732e-04 DD step 58539999 load imb.: force 21.3% Step Time Lambda 58540000 1170800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76125e+03 1.18135e+04 1.17909e+01 3.60746e+01 -8.92150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33639e+04 -1.48943e+04 -1.22851e+05 3.04832e+04 -9.23675e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 4.63981e+01 2.11262e-04 DD step 58544999 load imb.: force 24.6% Step Time Lambda 58545000 1170900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00306e+03 1.17363e+04 1.13663e+01 7.65089e+01 -9.00545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41366e+04 -1.50108e+04 -1.24375e+05 3.08566e+04 -9.35180e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 -1.30400e+02 1.89414e-04 DD step 58549999 load imb.: force 23.3% Step Time Lambda 58550000 1171000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94591e+03 1.18200e+04 3.23172e+01 6.01029e+01 -8.96042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38284e+04 -1.49978e+04 -1.23572e+05 3.05336e+04 -9.30385e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 1.08442e+01 1.95363e-04 DD step 58554999 load imb.: force 23.6% Step Time Lambda 58555000 1171100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85988e+03 1.18395e+04 1.63085e+01 4.17835e+01 -8.93749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43089e+04 -1.49883e+04 -1.23915e+05 3.02776e+04 -9.36370e+04 Temperature Pressure (bar) Constr. rmsd 2.96542e+02 5.45772e+01 2.02545e-04 DD step 58559999 load imb.: force 22.0% Step Time Lambda 58560000 1171200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18038e+03 1.19879e+04 1.43506e+01 4.07024e+01 -8.96452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46547e+04 -1.51721e+04 -1.24249e+05 3.11130e+04 -9.31356e+04 Temperature Pressure (bar) Constr. rmsd 3.04724e+02 -5.79160e+01 1.95561e-04 DD step 58564999 load imb.: force 20.5% Step Time Lambda 58565000 1171300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93959e+03 1.17016e+04 1.85575e+01 6.28773e+01 -8.91989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34201e+04 -1.50037e+04 -1.22900e+05 3.08953e+04 -9.20048e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 1.07485e+02 2.01260e-04 DD step 58569999 load imb.: force 20.9% Step Time Lambda 58570000 1171400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27218e+03 1.16590e+04 1.14611e+01 5.05457e+01 -8.96236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39177e+04 -1.50324e+04 -1.23581e+05 3.08568e+04 -9.27238e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 1.39862e+01 1.98379e-04 DD step 58574999 load imb.: force 26.3% Step Time Lambda 58575000 1171500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94821e+03 1.19132e+04 2.05627e+01 5.90007e+01 -8.93009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37794e+04 -1.50619e+04 -1.23201e+05 3.07156e+04 -9.24855e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 -9.06128e+01 2.01617e-04 DD step 58579999 load imb.: force 20.2% Step Time Lambda 58580000 1171600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18516e+03 1.18716e+04 2.10457e+01 6.99538e+01 -8.95358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40303e+04 -1.50312e+04 -1.23450e+05 3.08311e+04 -9.26185e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 -8.84757e+01 2.03526e-04 DD step 58584999 load imb.: force 24.5% Step Time Lambda 58585000 1171700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04756e+03 1.18886e+04 1.45660e+01 6.32828e+01 -8.92688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34658e+04 -1.50652e+04 -1.22786e+05 3.10863e+04 -9.16996e+04 Temperature Pressure (bar) Constr. rmsd 3.04463e+02 1.22960e+01 1.84882e-04 DD step 58589999 load imb.: force 21.4% Step Time Lambda 58590000 1171800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16055e+03 1.20800e+04 2.47726e+01 5.67713e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45366e+04 -1.50957e+04 -1.23670e+05 3.06839e+04 -9.29860e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -2.64158e+01 2.08301e-04 DD step 58594999 load imb.: force 23.6% Step Time Lambda 58595000 1171900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11790e+03 1.18984e+04 1.53242e+01 5.63293e+01 -8.91625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45320e+04 -1.50409e+04 -1.23647e+05 3.07151e+04 -9.29324e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 7.15730e+01 2.04566e-04 DD step 58599999 load imb.: force 22.3% Step Time Lambda 58600000 1172000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19086e+03 1.17110e+04 8.06103e+00 5.62565e+01 -8.96957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40552e+04 -1.49507e+04 -1.23735e+05 3.04451e+04 -9.32904e+04 Temperature Pressure (bar) Constr. rmsd 2.98182e+02 2.76982e+01 1.87533e-04 DD step 58604999 load imb.: force 20.6% Step Time Lambda 58605000 1172100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07146e+03 1.19958e+04 2.16292e+01 6.06430e+01 -8.99447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39910e+04 -1.50675e+04 -1.23854e+05 3.08713e+04 -9.29823e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 5.72923e+01 2.14757e-04 DD step 58609999 load imb.: force 24.3% Step Time Lambda 58610000 1172200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07862e+03 1.19127e+04 1.33336e+01 4.64615e+01 -8.97010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41193e+04 -1.51826e+04 -1.23952e+05 3.05645e+04 -9.33873e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -3.17881e+01 1.89697e-04 DD step 58614999 load imb.: force 25.0% Step Time Lambda 58615000 1172300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94875e+03 1.18326e+04 1.67578e+01 6.35675e+01 -8.96420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35988e+04 -1.51091e+04 -1.23488e+05 3.04984e+04 -9.29897e+04 Temperature Pressure (bar) Constr. rmsd 2.98705e+02 -2.74485e+01 1.95445e-04 DD step 58619999 load imb.: force 22.4% Step Time Lambda 58620000 1172400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05193e+03 1.18379e+04 8.95145e+00 4.66174e+01 -8.98225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36290e+04 -1.49290e+04 -1.23435e+05 3.08055e+04 -9.26295e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 -9.56053e+00 2.06319e-04 DD step 58624999 load imb.: force 22.0% Step Time Lambda 58625000 1172500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00067e+03 1.18184e+04 7.31370e+00 6.61819e+01 -8.97143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40615e+04 -1.50242e+04 -1.23907e+05 3.04230e+04 -9.34844e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 -1.06090e+02 1.90742e-04 DD step 58629999 load imb.: force 30.9% Step Time Lambda 58630000 1172600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05954e+03 1.19873e+04 1.46857e+01 4.06817e+01 -8.89874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42586e+04 -1.50500e+04 -1.23194e+05 3.07904e+04 -9.24034e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 -5.04243e+01 2.01363e-04 DD step 58634999 load imb.: force 21.9% Step Time Lambda 58635000 1172700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90857e+03 1.19081e+04 8.89382e+00 6.13664e+01 -8.98457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42425e+04 -1.50631e+04 -1.24264e+05 3.07444e+04 -9.35199e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 7.27184e+01 2.06765e-04 DD step 58639999 load imb.: force 25.5% Step Time Lambda 58640000 1172800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11315e+03 1.19697e+04 1.07050e+01 7.21766e+01 -8.94892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42006e+04 -1.51627e+04 -1.23687e+05 3.03922e+04 -9.32946e+04 Temperature Pressure (bar) Constr. rmsd 2.97665e+02 6.63205e+01 1.92172e-04 DD step 58644999 load imb.: force 26.9% Step Time Lambda 58645000 1172900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99010e+03 1.16909e+04 8.70224e+00 4.62437e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36890e+04 -1.50631e+04 -1.23163e+05 3.12017e+04 -9.19609e+04 Temperature Pressure (bar) Constr. rmsd 3.05593e+02 3.76524e+01 1.96198e-04 DD step 58649999 load imb.: force 24.6% Step Time Lambda 58650000 1173000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05630e+03 1.18181e+04 1.82719e+01 6.21184e+01 -8.90099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44933e+04 -1.49151e+04 -1.23463e+05 3.12060e+04 -9.22575e+04 Temperature Pressure (bar) Constr. rmsd 3.05635e+02 1.04343e+01 1.98464e-04 DD step 58654999 load imb.: force 26.8% Step Time Lambda 58655000 1173100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15988e+03 1.18630e+04 2.39178e+01 4.84080e+01 -9.00309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.49673e+04 -1.23830e+05 3.09030e+04 -9.29273e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 -1.23942e+01 1.95146e-04 DD step 58659999 load imb.: force 22.8% Step Time Lambda 58660000 1173200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04575e+03 1.18071e+04 2.20122e+01 5.40298e+01 -8.85125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36489e+04 -1.49662e+04 -1.22199e+05 3.06365e+04 -9.15622e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 1.22744e+02 1.93728e-04 DD step 58664999 load imb.: force 22.3% Step Time Lambda 58665000 1173300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03888e+03 1.19189e+04 4.15788e+00 4.47425e+01 -8.96283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42209e+04 -1.48643e+04 -1.23707e+05 3.07180e+04 -9.29888e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 1.38979e+02 1.97338e-04 DD step 58669999 load imb.: force 26.0% Step Time Lambda 58670000 1173400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08038e+03 1.17602e+04 1.34446e+01 7.00383e+01 -8.96494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34579e+04 -1.50660e+04 -1.23249e+05 3.03496e+04 -9.28996e+04 Temperature Pressure (bar) Constr. rmsd 2.97247e+02 2.39245e+00 1.96254e-04 DD step 58674999 load imb.: force 23.4% Step Time Lambda 58675000 1173500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07682e+03 1.19658e+04 2.01573e+01 7.38735e+01 -8.89455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47448e+04 -1.50447e+04 -1.23598e+05 3.06626e+04 -9.29357e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 9.33190e+01 2.05710e-04 DD step 58679999 load imb.: force 24.4% Step Time Lambda 58680000 1173600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10557e+03 1.18746e+04 1.82669e+01 7.80827e+01 -8.95890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42725e+04 -1.49797e+04 -1.23765e+05 3.05270e+04 -9.32377e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 -4.65323e+01 2.02726e-04 DD step 58684999 load imb.: force 22.1% Step Time Lambda 58685000 1173700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08790e+03 1.17916e+04 1.20212e+01 5.14313e+01 -8.94076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43306e+04 -1.50391e+04 -1.23834e+05 3.10843e+04 -9.27500e+04 Temperature Pressure (bar) Constr. rmsd 3.04443e+02 -2.06995e+01 1.98017e-04 DD step 58689999 load imb.: force 24.0% Step Time Lambda 58690000 1173800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11578e+03 1.19990e+04 1.75049e+01 8.09860e+01 -8.98448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40412e+04 -1.50715e+04 -1.23744e+05 3.06156e+04 -9.31286e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -3.85503e+01 1.93196e-04 DD step 58694999 load imb.: force 24.3% Step Time Lambda 58695000 1173900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05230e+03 1.16734e+04 2.12605e+01 6.09059e+01 -8.96085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33169e+04 -1.48206e+04 -1.22938e+05 3.05817e+04 -9.23564e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 9.61269e+00 1.93509e-04 DD step 58699999 load imb.: force 23.2% Step Time Lambda 58700000 1174000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86924e+03 1.20426e+04 1.42648e+01 6.06436e+01 -8.90057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48425e+04 -1.51389e+04 -1.24000e+05 3.08712e+04 -9.31292e+04 Temperature Pressure (bar) Constr. rmsd 3.02355e+02 -4.83707e+01 1.93684e-04 DD step 58704999 load imb.: force 23.5% Step Time Lambda 58705000 1174100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11903e+03 1.18653e+04 1.40046e+01 4.09089e+01 -8.94191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46041e+04 -1.50599e+04 -1.24044e+05 3.09622e+04 -9.30816e+04 Temperature Pressure (bar) Constr. rmsd 3.03247e+02 -6.02212e+01 1.95913e-04 DD step 58709999 load imb.: force 22.5% Step Time Lambda 58710000 1174200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99344e+03 1.18440e+04 1.85842e+01 8.22336e+01 -8.90278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38689e+04 -1.50589e+04 -1.23017e+05 3.05896e+04 -9.24277e+04 Temperature Pressure (bar) Constr. rmsd 2.99598e+02 3.42588e+01 1.94458e-04 DD step 58714999 load imb.: force 23.6% Step Time Lambda 58715000 1174300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03367e+03 1.20477e+04 1.57040e+01 5.88891e+01 -8.97170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44484e+04 -1.51281e+04 -1.24138e+05 3.06560e+04 -9.34816e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 2.98463e+01 2.06227e-04 DD step 58719999 load imb.: force 22.9% Step Time Lambda 58720000 1174400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14258e+03 1.20447e+04 1.28470e+01 5.11353e+01 -8.94560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43737e+04 -1.50135e+04 -1.23592e+05 3.04121e+04 -9.31799e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 6.34619e+01 2.08025e-04 DD step 58724999 load imb.: force 20.9% Step Time Lambda 58725000 1174500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04656e+03 1.18489e+04 1.52193e+01 6.80668e+01 -8.93025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39628e+04 -1.49640e+04 -1.23251e+05 3.10428e+04 -9.22078e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 -9.90759e+00 1.85622e-04 DD step 58729999 load imb.: force 23.5% Step Time Lambda 58730000 1174600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01762e+03 1.16417e+04 2.11322e+01 5.69230e+01 -8.97852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34731e+04 -1.48816e+04 -1.23403e+05 3.08331e+04 -9.25694e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 -2.35679e+00 1.99411e-04 DD step 58734999 load imb.: force 26.6% Step Time Lambda 58735000 1174700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94084e+03 1.17614e+04 2.71124e+01 3.26984e+01 -8.93976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35166e+04 -1.49369e+04 -1.23089e+05 3.07335e+04 -9.23556e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 7.89953e+00 1.98456e-04 DD step 58739999 load imb.: force 25.2% Step Time Lambda 58740000 1174800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06061e+03 1.20128e+04 1.69546e+01 3.62887e+01 -8.93359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43452e+04 -1.50930e+04 -1.23647e+05 3.09534e+04 -9.26940e+04 Temperature Pressure (bar) Constr. rmsd 3.03161e+02 -3.22150e+01 1.98634e-04 DD step 58744999 load imb.: force 22.8% Step Time Lambda 58745000 1174900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91163e+03 1.19314e+04 1.95860e+01 6.80897e+01 -8.93318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35679e+04 -1.50004e+04 -1.22969e+05 3.09640e+04 -9.20054e+04 Temperature Pressure (bar) Constr. rmsd 3.03264e+02 -4.53790e+01 1.95957e-04 DD step 58749999 load imb.: force 22.3% Step Time Lambda 58750000 1175000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02770e+03 1.17114e+04 2.28914e+01 6.25140e+01 -9.00977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37062e+04 -1.50166e+04 -1.23996e+05 3.03127e+04 -9.36834e+04 Temperature Pressure (bar) Constr. rmsd 2.96886e+02 -3.28420e+01 1.96487e-04 DD step 58754999 load imb.: force 25.1% Step Time Lambda 58755000 1175100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07873e+03 1.20719e+04 2.86205e+01 7.67694e+01 -8.92334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40874e+04 -1.51029e+04 -1.23168e+05 3.05171e+04 -9.26506e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 2.38662e+01 1.96695e-04 DD step 58759999 load imb.: force 25.0% Step Time Lambda 58760000 1175200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98177e+03 1.18320e+04 1.32023e+01 6.18209e+01 -8.90511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40487e+04 -1.50673e+04 -1.23278e+05 3.05896e+04 -9.26888e+04 Temperature Pressure (bar) Constr. rmsd 2.99598e+02 3.40209e+01 1.93977e-04 DD step 58764999 load imb.: force 21.9% Step Time Lambda 58765000 1175300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86361e+03 1.18195e+04 1.53596e+01 5.23353e+01 -8.99178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38596e+04 -1.50649e+04 -1.24092e+05 3.03379e+04 -9.37536e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 -5.58742e+01 2.00196e-04 DD step 58769999 load imb.: force 22.0% Step Time Lambda 58770000 1175400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08704e+03 1.17419e+04 1.43814e+01 6.49663e+01 -8.87556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46878e+04 -1.52210e+04 -1.23756e+05 3.07364e+04 -9.30197e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 1.14576e+02 2.02934e-04 DD step 58774999 load imb.: force 22.9% Step Time Lambda 58775000 1175500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06207e+03 1.19754e+04 1.65875e+01 5.76209e+01 -8.99171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41076e+04 -1.50930e+04 -1.24006e+05 3.06294e+04 -9.33768e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 5.68366e+01 2.06691e-04 DD step 58779999 load imb.: force 22.0% Step Time Lambda 58780000 1175600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19407e+03 1.19128e+04 1.99310e+01 4.22233e+01 -8.97970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38013e+04 -1.50093e+04 -1.23439e+05 3.02460e+04 -9.31925e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 -6.75700e+01 1.95728e-04 DD step 58784999 load imb.: force 21.4% Step Time Lambda 58785000 1175700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92175e+03 1.15690e+04 1.95474e+01 7.60253e+01 -8.88856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40335e+04 -1.50129e+04 -1.23346e+05 3.02019e+04 -9.31438e+04 Temperature Pressure (bar) Constr. rmsd 2.95800e+02 3.11140e+01 1.99236e-04 DD step 58789999 load imb.: force 24.6% Step Time Lambda 58790000 1175800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02613e+03 1.15811e+04 1.80338e+01 6.71118e+01 -8.96740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33334e+04 -1.49179e+04 -1.23233e+05 3.05153e+04 -9.27176e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 1.21152e+01 1.98169e-04 DD step 58794999 load imb.: force 20.0% Step Time Lambda 58795000 1175900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16746e+03 1.19653e+04 1.14050e+01 6.71166e+01 -8.91064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36476e+04 -1.50659e+04 -1.22609e+05 3.07737e+04 -9.18349e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 -6.49957e+01 1.92654e-04 DD step 58799999 load imb.: force 23.5% Step Time Lambda 58800000 1176000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97205e+03 1.17070e+04 2.00381e+01 6.70086e+01 -9.00284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32752e+04 -1.49000e+04 -1.23437e+05 3.07339e+04 -9.27036e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 -3.59622e+01 1.98800e-04 DD step 58804999 load imb.: force 26.0% Step Time Lambda 58805000 1176100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.18211e+04 2.80378e+01 6.87330e+01 -8.98724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35957e+04 -1.49022e+04 -1.23384e+05 3.10068e+04 -9.23771e+04 Temperature Pressure (bar) Constr. rmsd 3.03684e+02 -7.51092e+01 1.97891e-04 DD step 58809999 load imb.: force 23.7% Step Time Lambda 58810000 1176200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18328e+03 1.20097e+04 1.54729e+01 6.18708e+01 -8.95297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38173e+04 -1.50189e+04 -1.23096e+05 3.09580e+04 -9.21376e+04 Temperature Pressure (bar) Constr. rmsd 3.03206e+02 7.87626e+00 1.99912e-04 DD step 58814999 load imb.: force 28.2% Step Time Lambda 58815000 1176300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16359e+03 1.17176e+04 2.31945e+01 5.54735e+01 -8.98603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34588e+04 -1.49561e+04 -1.23315e+05 3.08997e+04 -9.24157e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 -3.89543e+01 1.92487e-04 DD step 58819999 load imb.: force 27.0% Step Time Lambda 58820000 1176400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08159e+03 1.19323e+04 2.68860e+01 6.16598e+01 -8.97131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42236e+04 -1.51180e+04 -1.23952e+05 3.07699e+04 -9.31825e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 -4.65357e+00 1.84554e-04 DD step 58824999 load imb.: force 24.1% Step Time Lambda 58825000 1176500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07023e+03 1.19663e+04 3.47173e+01 5.93661e+01 -8.95047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.50270e+04 -1.23549e+05 3.09698e+04 -9.25789e+04 Temperature Pressure (bar) Constr. rmsd 3.03322e+02 -2.48651e+01 1.99687e-04 DD step 58829999 load imb.: force 23.6% Step Time Lambda 58830000 1176600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02984e+03 1.20800e+04 2.14066e+01 6.33540e+01 -8.92423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42499e+04 -1.51223e+04 -1.23420e+05 3.08929e+04 -9.25269e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 2.53367e+01 2.05681e-04 DD step 58834999 load imb.: force 20.9% Step Time Lambda 58835000 1176700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93340e+03 1.20588e+04 1.51514e+01 7.95283e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42091e+04 -1.52067e+04 -1.23433e+05 3.06787e+04 -9.27544e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 -5.54129e+00 1.93944e-04 DD step 58839999 load imb.: force 24.6% Step Time Lambda 58840000 1176800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01322e+03 1.19704e+04 1.45110e+01 6.97897e+01 -8.90585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42489e+04 -1.50747e+04 -1.23314e+05 3.05332e+04 -9.27810e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 7.88026e+01 2.09108e-04 DD step 58844999 load imb.: force 22.3% Step Time Lambda 58845000 1176900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01138e+03 1.19798e+04 1.91664e+01 6.43192e+01 -8.92151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40218e+04 -1.49588e+04 -1.23121e+05 3.15180e+04 -9.16031e+04 Temperature Pressure (bar) Constr. rmsd 3.08690e+02 7.85191e+00 2.08333e-04 DD step 58849999 load imb.: force 25.6% Step Time Lambda 58850000 1177000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97718e+03 1.19721e+04 1.82615e+01 7.20451e+01 -8.98615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42104e+04 -1.51076e+04 -1.24140e+05 3.10621e+04 -9.30778e+04 Temperature Pressure (bar) Constr. rmsd 3.04226e+02 -4.35076e+01 1.98690e-04 DD step 58854999 load imb.: force 22.7% Step Time Lambda 58855000 1177100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99131e+03 1.17329e+04 2.25089e+01 5.71050e+01 -8.90766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40416e+04 -1.50064e+04 -1.23321e+05 3.06951e+04 -9.26257e+04 Temperature Pressure (bar) Constr. rmsd 3.00631e+02 8.84200e+01 2.00514e-04 DD step 58859999 load imb.: force 21.7% Step Time Lambda 58860000 1177200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05037e+03 1.19125e+04 2.79637e+01 4.02049e+01 -8.89978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38823e+04 -1.50466e+04 -1.22896e+05 3.06558e+04 -9.22398e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 -1.07892e+01 1.96778e-04 DD step 58864999 load imb.: force 23.2% Step Time Lambda 58865000 1177300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11931e+03 1.19822e+04 1.97696e+01 8.41531e+01 -8.94441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45796e+04 -1.50376e+04 -1.23856e+05 3.10208e+04 -9.28350e+04 Temperature Pressure (bar) Constr. rmsd 3.03821e+02 3.48024e+01 1.98497e-04 DD step 58869999 load imb.: force 22.9% Step Time Lambda 58870000 1177400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09523e+03 1.19914e+04 2.15772e+01 6.51488e+01 -8.95288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36504e+04 -1.51076e+04 -1.23113e+05 3.09241e+04 -9.21893e+04 Temperature Pressure (bar) Constr. rmsd 3.02874e+02 -6.52255e+01 2.04535e-04 DD step 58874999 load imb.: force 23.8% Step Time Lambda 58875000 1177500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99938e+03 1.19844e+04 1.65984e+01 6.88641e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38978e+04 -1.51038e+04 -1.23133e+05 3.06100e+04 -9.25235e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 5.69873e+01 2.09433e-04 DD step 58879999 load imb.: force 22.1% Step Time Lambda 58880000 1177600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03402e+03 1.17856e+04 3.40091e+01 7.43900e+01 -8.90420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39338e+04 -1.50525e+04 -1.23100e+05 3.07826e+04 -9.23176e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 2.05419e+01 1.86237e-04 DD step 58884999 load imb.: force 23.8% Step Time Lambda 58885000 1177700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99418e+03 1.18378e+04 2.47241e+01 5.03462e+01 -8.91112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35314e+04 -1.47960e+04 -1.22532e+05 3.06367e+04 -9.18949e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 3.44948e+01 1.92465e-04 DD step 58889999 load imb.: force 21.0% Step Time Lambda 58890000 1177800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83342e+03 1.18019e+04 1.61282e+01 6.54938e+01 -8.90871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38029e+04 -1.48229e+04 -1.22996e+05 3.04821e+04 -9.25138e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -1.07397e+02 2.04427e-04 DD step 58894999 load imb.: force 23.1% Step Time Lambda 58895000 1177900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97342e+03 1.20101e+04 8.18699e+00 7.72129e+01 -8.99198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34882e+04 -1.49869e+04 -1.23326e+05 3.07498e+04 -9.25761e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 -4.75922e+01 1.93636e-04 DD step 58899999 load imb.: force 20.8% Step Time Lambda 58900000 1178000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02349e+03 1.20123e+04 2.00811e+01 6.30825e+01 -8.87574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38064e+04 -1.50088e+04 -1.22454e+05 3.05764e+04 -9.18772e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 -4.75021e-01 2.01120e-04 DD step 58904999 load imb.: force 25.0% Step Time Lambda 58905000 1178100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04039e+03 1.20754e+04 1.72534e+01 6.29752e+01 -8.96210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35209e+04 -1.50899e+04 -1.23036e+05 3.06564e+04 -9.23793e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -8.42070e+01 1.95723e-04 DD step 58909999 load imb.: force 20.7% Step Time Lambda 58910000 1178200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89813e+03 1.17650e+04 2.91506e+01 6.42121e+01 -8.95176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35359e+04 -1.47593e+04 -1.23056e+05 3.06746e+04 -9.23817e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 -3.77082e+01 1.85512e-04 DD step 58914999 load imb.: force 26.0% Step Time Lambda 58915000 1178300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14915e+03 1.18401e+04 1.55828e+01 5.69590e+01 -8.91165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41424e+04 -1.51536e+04 -1.23351e+05 3.10842e+04 -9.22665e+04 Temperature Pressure (bar) Constr. rmsd 3.04442e+02 -5.46721e+01 2.06502e-04 DD step 58919999 load imb.: force 22.3% Step Time Lambda 58920000 1178400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01914e+03 1.18598e+04 3.10027e+01 5.48240e+01 -8.93751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37806e+04 -1.50257e+04 -1.23217e+05 3.00927e+04 -9.31240e+04 Temperature Pressure (bar) Constr. rmsd 2.94731e+02 9.58939e+00 1.99636e-04 DD step 58924999 load imb.: force 24.2% Step Time Lambda 58925000 1178500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91636e+03 1.18235e+04 1.86927e+01 6.11598e+01 -8.87582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40597e+04 -1.48512e+04 -1.22849e+05 3.03664e+04 -9.24830e+04 Temperature Pressure (bar) Constr. rmsd 2.97412e+02 9.16326e+00 1.88951e-04 DD step 58929999 load imb.: force 23.5% Step Time Lambda 58930000 1178600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18956e+03 1.18827e+04 4.15528e+01 5.07576e+01 -8.85372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43409e+04 -1.50331e+04 -1.22747e+05 3.07762e+04 -9.19704e+04 Temperature Pressure (bar) Constr. rmsd 3.01426e+02 4.83876e+01 1.94710e-04 DD step 58934999 load imb.: force 22.0% Step Time Lambda 58935000 1178700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09906e+03 1.18800e+04 2.68161e+01 7.86446e+01 -8.94458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.49474e+04 -1.23278e+05 3.10932e+04 -9.21852e+04 Temperature Pressure (bar) Constr. rmsd 3.04531e+02 3.23926e+01 2.00978e-04 DD step 58939999 load imb.: force 25.1% Step Time Lambda 58940000 1178800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83897e+03 1.19384e+04 2.26889e+01 7.97614e+01 -8.87207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42796e+04 -1.50247e+04 -1.23145e+05 3.11224e+04 -9.20228e+04 Temperature Pressure (bar) Constr. rmsd 3.04816e+02 -6.37314e+01 1.91547e-04 DD step 58944999 load imb.: force 27.2% Step Time Lambda 58945000 1178900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00480e+03 1.20744e+04 1.69777e+01 6.73021e+01 -8.94482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35351e+04 -1.50978e+04 -1.22918e+05 3.03572e+04 -9.25603e+04 Temperature Pressure (bar) Constr. rmsd 2.97322e+02 -9.58114e+01 1.87642e-04 DD step 58949999 load imb.: force 20.5% Step Time Lambda 58950000 1179000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23893e+03 1.19760e+04 2.22064e+01 6.36672e+01 -8.91734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40346e+04 -1.50650e+04 -1.22972e+05 3.05068e+04 -9.24654e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 8.93422e+00 1.90599e-04 Writing checkpoint, step 58951580 at Thu Apr 2 13:10:04 2015 DD step 58954999 load imb.: force 22.9% Step Time Lambda 58955000 1179100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99988e+03 1.19632e+04 2.72902e+01 7.20686e+01 -8.93650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41115e+04 -1.50062e+04 -1.23420e+05 3.04760e+04 -9.29443e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 -5.88945e+01 1.94638e-04 DD step 58959999 load imb.: force 24.1% Step Time Lambda 58960000 1179200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00416e+03 1.19016e+04 2.05536e+01 5.93639e+01 -8.90538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40722e+04 -1.49608e+04 -1.23101e+05 3.06827e+04 -9.24183e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 -2.05628e+01 1.98041e-04 DD step 58964999 load imb.: force 23.1% Step Time Lambda 58965000 1179300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98940e+03 1.19386e+04 2.19097e+01 7.08639e+01 -8.91608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41240e+04 -1.51714e+04 -1.23435e+05 3.11927e+04 -9.22426e+04 Temperature Pressure (bar) Constr. rmsd 3.05505e+02 1.15313e+00 1.99819e-04 DD step 58969999 load imb.: force 24.6% Step Time Lambda 58970000 1179400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88166e+03 1.20349e+04 2.62710e+01 5.61795e+01 -8.93140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38323e+04 -1.49152e+04 -1.23063e+05 3.06190e+04 -9.24435e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 8.23533e+01 1.90385e-04 DD step 58974999 load imb.: force 20.7% Step Time Lambda 58975000 1179500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95071e+03 1.18903e+04 1.65283e+01 6.68689e+01 -8.91440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31461e+04 -1.49856e+04 -1.22351e+05 3.07471e+04 -9.16043e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 -1.14620e+01 1.98768e-04 DD step 58979999 load imb.: force 20.4% Step Time Lambda 58980000 1179600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04656e+03 1.18971e+04 7.13699e+00 5.22493e+01 -8.98588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39814e+04 -1.50082e+04 -1.23845e+05 3.02582e+04 -9.35872e+04 Temperature Pressure (bar) Constr. rmsd 2.96352e+02 -1.40675e+02 1.98375e-04 DD step 58984999 load imb.: force 25.7% Step Time Lambda 58985000 1179700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05076e+03 1.19234e+04 1.15037e+01 5.65509e+01 -8.92930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38072e+04 -1.50549e+04 -1.23113e+05 3.04302e+04 -9.26828e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 -3.99610e+01 1.93503e-04 DD step 58989999 load imb.: force 22.5% Step Time Lambda 58990000 1179800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04530e+03 1.19571e+04 1.02293e+01 5.26152e+01 -8.95455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38219e+04 -1.50467e+04 -1.23349e+05 3.03342e+04 -9.30147e+04 Temperature Pressure (bar) Constr. rmsd 2.97096e+02 -2.89688e+01 2.05016e-04 DD step 58994999 load imb.: force 23.0% Step Time Lambda 58995000 1179900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96008e+03 1.20825e+04 1.47853e+01 6.66607e+01 -8.93391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43820e+04 -1.50955e+04 -1.23692e+05 3.05893e+04 -9.31031e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 -6.38545e+01 1.95560e-04 DD step 58999999 load imb.: force 23.3% Step Time Lambda 59000000 1180000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99505e+03 1.21316e+04 1.27488e+01 5.59524e+01 -8.90253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46301e+04 -1.50611e+04 -1.23521e+05 3.02859e+04 -9.32353e+04 Temperature Pressure (bar) Constr. rmsd 2.96623e+02 -2.89164e+01 1.84630e-04 DD step 59004999 load imb.: force 25.8% Step Time Lambda 59005000 1180100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05080e+03 1.18458e+04 1.87584e+01 7.43415e+01 -8.91500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38544e+04 -1.48804e+04 -1.22895e+05 3.08173e+04 -9.20778e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 -6.16884e+01 2.00325e-04 DD step 59009999 load imb.: force 21.4% Step Time Lambda 59010000 1180200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96772e+03 1.20043e+04 2.67332e+01 5.69737e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36379e+04 -1.49818e+04 -1.22817e+05 3.06145e+04 -9.22029e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 8.70966e+00 1.94577e-04 DD step 59014999 load imb.: force 21.7% Step Time Lambda 59015000 1180300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96634e+03 1.22000e+04 2.57209e+01 7.14479e+01 -8.89382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48302e+04 -1.50363e+04 -1.23541e+05 3.10297e+04 -9.25114e+04 Temperature Pressure (bar) Constr. rmsd 3.03908e+02 8.21268e+01 2.09001e-04 DD step 59019999 load imb.: force 26.7% Step Time Lambda 59020000 1180400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94776e+03 1.19110e+04 3.80114e+01 5.54331e+01 -8.93597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36659e+04 -1.48733e+04 -1.22947e+05 3.03242e+04 -9.26224e+04 Temperature Pressure (bar) Constr. rmsd 2.96999e+02 -4.97316e+01 2.03367e-04 DD step 59024999 load imb.: force 26.3% Step Time Lambda 59025000 1180500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18241e+03 1.20872e+04 4.16295e+01 6.75110e+01 -8.92149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43878e+04 -1.50718e+04 -1.23296e+05 3.00195e+04 -9.32763e+04 Temperature Pressure (bar) Constr. rmsd 2.94015e+02 -1.83883e+01 1.89805e-04 DD step 59029999 load imb.: force 24.7% Step Time Lambda 59030000 1180600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94204e+03 1.17622e+04 1.49679e+01 6.19613e+01 -8.91719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37397e+04 -1.49709e+04 -1.23101e+05 3.08766e+04 -9.22247e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 -2.12861e+01 1.87832e-04 DD step 59034999 load imb.: force 25.2% Step Time Lambda 59035000 1180700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13607e+03 1.17578e+04 1.41696e+01 5.52478e+01 -8.94006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33296e+04 -1.49362e+04 -1.22703e+05 3.09633e+04 -9.17398e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 2.55513e+01 1.95214e-04 DD step 59039999 load imb.: force 23.7% Step Time Lambda 59040000 1180800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92891e+03 1.21348e+04 2.69669e+01 4.35676e+01 -8.90260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40818e+04 -1.50294e+04 -1.23003e+05 3.08237e+04 -9.21791e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 -1.36528e+01 2.01263e-04 DD step 59044999 load imb.: force 23.0% Step Time Lambda 59045000 1180900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20407e+03 1.19368e+04 2.11836e+01 6.99253e+01 -8.94854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38581e+04 -1.50689e+04 -1.23181e+05 3.11115e+04 -9.20690e+04 Temperature Pressure (bar) Constr. rmsd 3.04709e+02 -6.18925e+01 1.96991e-04 DD step 59049999 load imb.: force 25.5% Step Time Lambda 59050000 1181000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20449e+03 1.18716e+04 2.98681e+01 6.25927e+01 -8.89229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38818e+04 -1.50229e+04 -1.22659e+05 3.03795e+04 -9.22795e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 -7.76741e+00 1.89065e-04 DD step 59054999 load imb.: force 22.8% Step Time Lambda 59055000 1181100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89414e+03 1.18695e+04 1.73506e+01 5.89408e+01 -8.97197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43174e+04 -1.49678e+04 -1.24165e+05 3.02269e+04 -9.39381e+04 Temperature Pressure (bar) Constr. rmsd 2.96046e+02 -5.43945e+01 1.89709e-04 DD step 59059999 load imb.: force 24.5% Step Time Lambda 59060000 1181200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16100e+03 1.19004e+04 2.57085e+01 6.04218e+01 -8.96866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41292e+04 -1.49028e+04 -1.23571e+05 3.07695e+04 -9.28016e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 9.55654e+01 1.95012e-04 DD step 59064999 load imb.: force 23.7% Step Time Lambda 59065000 1181300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94290e+03 1.18385e+04 3.05883e+01 4.66827e+01 -8.94460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43084e+04 -1.49971e+04 -1.23893e+05 3.06149e+04 -9.32778e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 4.90388e+01 2.02186e-04 DD step 59069999 load imb.: force 24.3% Step Time Lambda 59070000 1181400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95755e+03 1.19233e+04 1.62418e+01 6.37709e+01 -8.93359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38659e+04 -1.50462e+04 -1.23287e+05 3.06770e+04 -9.26101e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 5.48441e+00 2.03661e-04 DD step 59074999 load imb.: force 23.2% Step Time Lambda 59075000 1181500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10125e+03 1.19421e+04 3.17533e+01 6.32703e+01 -8.94347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34806e+04 -1.50580e+04 -1.22835e+05 3.09468e+04 -9.18882e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 -3.44091e+01 2.10596e-04 DD step 59079999 load imb.: force 22.2% Step Time Lambda 59080000 1181600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94847e+03 1.20164e+04 1.51077e+01 4.57986e+01 -8.95979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36676e+04 -1.50007e+04 -1.23240e+05 3.07723e+04 -9.24681e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 2.27443e+01 2.04220e-04 DD step 59084999 load imb.: force 19.6% Step Time Lambda 59085000 1181700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03453e+03 1.19848e+04 1.95667e+01 7.54469e+01 -8.92315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45015e+04 -1.50487e+04 -1.23667e+05 3.04328e+04 -9.32345e+04 Temperature Pressure (bar) Constr. rmsd 2.98062e+02 2.25715e+01 1.98504e-04 DD step 59089999 load imb.: force 22.7% Step Time Lambda 59090000 1181800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14349e+03 1.17327e+04 1.69090e+01 5.41083e+01 -8.89443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33042e+04 -1.49159e+04 -1.22217e+05 3.05642e+04 -9.16530e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 -4.81447e+01 1.84195e-04 DD step 59094999 load imb.: force 21.8% Step Time Lambda 59095000 1181900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86429e+03 1.19415e+04 9.76150e+00 6.24826e+01 -8.96331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36306e+04 -1.48819e+04 -1.23268e+05 3.03222e+04 -9.29454e+04 Temperature Pressure (bar) Constr. rmsd 2.96978e+02 -4.71355e+01 2.02652e-04 DD step 59099999 load imb.: force 22.4% Step Time Lambda 59100000 1182000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01326e+03 1.18743e+04 1.49145e+01 4.83993e+01 -8.96371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42365e+04 -1.50278e+04 -1.23950e+05 3.03662e+04 -9.35842e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 -1.79348e+01 2.02197e-04 DD step 59104999 load imb.: force 21.9% Step Time Lambda 59105000 1182100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17974e+03 1.20025e+04 1.15460e+01 5.59366e+01 -8.96390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43399e+04 -1.50069e+04 -1.23736e+05 3.08280e+04 -9.29081e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 2.38411e+01 1.98543e-04 DD step 59109999 load imb.: force 21.6% Step Time Lambda 59110000 1182200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89298e+03 1.21472e+04 1.27445e+01 4.79333e+01 -8.95425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42413e+04 -1.49877e+04 -1.23671e+05 3.08821e+04 -9.27886e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 -4.43243e+01 1.99883e-04 DD step 59114999 load imb.: force 23.7% Step Time Lambda 59115000 1182300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11460e+03 1.19204e+04 1.09420e+01 5.62699e+01 -8.92049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40835e+04 -1.51881e+04 -1.23374e+05 3.08428e+04 -9.25316e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 -4.64775e+01 2.02234e-04 DD step 59119999 load imb.: force 22.2% Step Time Lambda 59120000 1182400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97246e+03 1.18138e+04 1.13668e+01 6.90954e+01 -8.94684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38511e+04 -1.49722e+04 -1.23425e+05 3.07094e+04 -9.27156e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 8.43017e+01 2.12569e-04 DD step 59124999 load imb.: force 23.9% Step Time Lambda 59125000 1182500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02811e+03 1.19884e+04 1.86134e+01 4.81730e+01 -8.86848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43404e+04 -1.49936e+04 -1.22936e+05 3.05889e+04 -9.23467e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 4.49914e+01 1.85692e-04 DD step 59129999 load imb.: force 25.1% Step Time Lambda 59130000 1182600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05538e+03 1.17448e+04 1.38995e+01 5.50014e+01 -8.97981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31535e+04 -1.48446e+04 -1.22927e+05 3.10207e+04 -9.19064e+04 Temperature Pressure (bar) Constr. rmsd 3.03820e+02 -4.34376e+01 1.99513e-04 DD step 59134999 load imb.: force 21.8% Step Time Lambda 59135000 1182700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04205e+03 1.17670e+04 1.52441e+01 5.80873e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32136e+04 -1.49247e+04 -1.22574e+05 3.07462e+04 -9.18281e+04 Temperature Pressure (bar) Constr. rmsd 3.01132e+02 -1.10837e+02 1.89611e-04 DD step 59139999 load imb.: force 24.2% Step Time Lambda 59140000 1182800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92205e+03 1.16002e+04 2.27591e+01 7.13969e+01 -8.93388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32215e+04 -1.47554e+04 -1.22699e+05 3.00102e+04 -9.26890e+04 Temperature Pressure (bar) Constr. rmsd 2.93923e+02 -7.64453e+01 1.94234e-04 DD step 59144999 load imb.: force 22.1% Step Time Lambda 59145000 1182900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99249e+03 1.19028e+04 1.73357e+01 4.18296e+01 -8.93006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38509e+04 -1.50693e+04 -1.23266e+05 3.08183e+04 -9.24480e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 -9.10898e+01 1.95441e-04 DD step 59149999 load imb.: force 27.2% Step Time Lambda 59150000 1183000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06949e+03 1.17385e+04 2.36430e+01 6.85776e+01 -8.96675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39047e+04 -1.50098e+04 -1.23682e+05 3.01176e+04 -9.35642e+04 Temperature Pressure (bar) Constr. rmsd 2.94975e+02 6.77849e+01 1.89232e-04 DD step 59154999 load imb.: force 21.7% Step Time Lambda 59155000 1183100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99144e+03 1.19116e+04 1.49374e+01 5.39681e+01 -8.94578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36470e+04 -1.51064e+04 -1.23239e+05 3.08308e+04 -9.24085e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 -1.37600e+01 1.87618e-04 DD step 59159999 load imb.: force 23.0% Step Time Lambda 59160000 1183200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87940e+03 1.20076e+04 1.75727e+01 4.15147e+01 -8.90978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38283e+04 -1.50235e+04 -1.23003e+05 3.07775e+04 -9.22260e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 -5.90188e+01 1.94719e-04 DD step 59164999 load imb.: force 26.4% Step Time Lambda 59165000 1183300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85242e+03 1.18104e+04 2.55504e+01 6.24895e+01 -8.93516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40906e+04 -1.49037e+04 -1.23595e+05 3.02848e+04 -9.33102e+04 Temperature Pressure (bar) Constr. rmsd 2.96612e+02 4.18147e+00 2.09188e-04 DD step 59169999 load imb.: force 22.3% Step Time Lambda 59170000 1183400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95421e+03 1.17731e+04 1.92924e+01 5.82091e+01 -8.94239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41888e+04 -1.50635e+04 -1.23871e+05 3.09345e+04 -9.29369e+04 Temperature Pressure (bar) Constr. rmsd 3.02976e+02 4.45183e+00 1.94787e-04 DD step 59174999 load imb.: force 22.6% Step Time Lambda 59175000 1183500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07455e+03 1.18197e+04 2.75235e+01 7.04422e+01 -8.89754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41796e+04 -1.49799e+04 -1.23143e+05 3.05469e+04 -9.25959e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 5.32287e+01 1.91436e-04 DD step 59179999 load imb.: force 24.2% Step Time Lambda 59180000 1183600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01423e+03 1.17359e+04 2.46947e+01 7.11008e+01 -8.89272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38526e+04 -1.50036e+04 -1.22937e+05 3.08297e+04 -9.21077e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 -6.77892e+00 2.06121e-04 DD step 59184999 load imb.: force 22.4% Step Time Lambda 59185000 1183700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14045e+03 1.18425e+04 2.71532e+01 7.06504e+01 -8.96601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33893e+04 -1.48953e+04 -1.22864e+05 3.06785e+04 -9.21855e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 7.27168e+01 2.07551e-04 DD step 59189999 load imb.: force 27.3% Step Time Lambda 59190000 1183800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09433e+03 1.17684e+04 9.51763e+00 5.20336e+01 -8.93053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41399e+04 -1.50584e+04 -1.23579e+05 3.01734e+04 -9.34060e+04 Temperature Pressure (bar) Constr. rmsd 2.95522e+02 1.25896e+01 2.04222e-04 DD step 59194999 load imb.: force 22.9% Step Time Lambda 59195000 1183900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96175e+03 1.19918e+04 1.78316e+01 6.91447e+01 -8.95602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38601e+04 -1.50272e+04 -1.23407e+05 3.07368e+04 -9.26702e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 -8.39792e+01 2.05710e-04 DD step 59199999 load imb.: force 22.4% Step Time Lambda 59200000 1184000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07835e+03 1.17096e+04 1.97420e+01 5.31642e+01 -8.94042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39564e+04 -1.50449e+04 -1.23545e+05 3.04861e+04 -9.30585e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 -1.77239e+01 1.91993e-04 DD step 59204999 load imb.: force 23.3% Step Time Lambda 59205000 1184100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08094e+03 1.19084e+04 1.90642e+01 5.55928e+01 -8.92414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41360e+04 -1.49273e+04 -1.23241e+05 3.03480e+04 -9.28927e+04 Temperature Pressure (bar) Constr. rmsd 2.97231e+02 1.28058e+01 2.03206e-04 DD step 59209999 load imb.: force 22.1% Step Time Lambda 59210000 1184200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94866e+03 1.17841e+04 1.62833e+01 5.47214e+01 -8.91454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37094e+04 -1.49327e+04 -1.22984e+05 3.01598e+04 -9.28239e+04 Temperature Pressure (bar) Constr. rmsd 2.95389e+02 -5.71005e+01 1.87121e-04 DD step 59214999 load imb.: force 23.3% Step Time Lambda 59215000 1184300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06059e+03 1.17752e+04 2.12972e+01 6.84604e+01 -8.93018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37079e+04 -1.50318e+04 -1.23116e+05 3.05311e+04 -9.25848e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 -1.31952e+01 2.04649e-04 DD step 59219999 load imb.: force 24.4% Step Time Lambda 59220000 1184400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17240e+03 1.19830e+04 1.32461e+01 5.47023e+01 -8.88622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38509e+04 -1.51133e+04 -1.22603e+05 3.04501e+04 -9.21529e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 1.80067e+01 1.97063e-04 DD step 59224999 load imb.: force 28.3% Step Time Lambda 59225000 1184500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12910e+03 1.18649e+04 1.89543e+01 3.80292e+01 -8.99138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39112e+04 -1.50647e+04 -1.23839e+05 3.03022e+04 -9.35364e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 5.87139e+01 1.98337e-04 DD step 59229999 load imb.: force 22.4% Step Time Lambda 59230000 1184600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01188e+03 1.19533e+04 1.07738e+01 4.84659e+01 -8.93922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40852e+04 -1.50173e+04 -1.23470e+05 3.02964e+04 -9.31739e+04 Temperature Pressure (bar) Constr. rmsd 2.96726e+02 -2.50487e+01 1.88930e-04 DD step 59234999 load imb.: force 22.1% Step Time Lambda 59235000 1184700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13849e+03 1.16663e+04 3.00930e+01 6.30608e+01 -8.90510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34507e+04 -1.49265e+04 -1.22530e+05 3.04627e+04 -9.20676e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 3.74937e+01 2.07138e-04 DD step 59239999 load imb.: force 21.9% Step Time Lambda 59240000 1184800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85020e+03 1.20649e+04 1.39386e+01 5.88149e+01 -8.94070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43650e+04 -1.49034e+04 -1.23688e+05 3.05288e+04 -9.31588e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 -4.03323e+01 1.88740e-04 DD step 59244999 load imb.: force 23.2% Step Time Lambda 59245000 1184900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09900e+03 1.17276e+04 1.51369e+01 7.21183e+01 -8.96239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36686e+04 -1.50609e+04 -1.23440e+05 3.08308e+04 -9.26087e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 1.62138e+01 1.94973e-04 DD step 59249999 load imb.: force 21.1% Step Time Lambda 59250000 1185000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23012e+03 1.18660e+04 9.02418e+00 4.94276e+01 -8.96311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45222e+04 -1.51641e+04 -1.24163e+05 3.06535e+04 -9.35094e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 8.62163e+01 1.93399e-04 DD step 59254999 load imb.: force 24.9% Step Time Lambda 59255000 1185100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96376e+03 1.19224e+04 7.78273e+00 3.91114e+01 -8.92919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.50023e+04 -1.23206e+05 3.07304e+04 -9.24760e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 -5.45849e+01 2.01431e-04 DD step 59259999 load imb.: force 24.9% Step Time Lambda 59260000 1185200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14860e+03 1.18468e+04 1.11999e+01 5.90435e+01 -8.93217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35533e+04 -1.50438e+04 -1.22853e+05 3.09039e+04 -9.19494e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 -5.55303e+00 2.01996e-04 DD step 59264999 load imb.: force 21.7% Step Time Lambda 59265000 1185300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20059e+03 1.21590e+04 1.74994e+01 5.53019e+01 -8.94824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49989e+04 -1.53652e+04 -1.24414e+05 3.06677e+04 -9.37462e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 1.18523e+02 2.03942e-04 DD step 59269999 load imb.: force 20.8% Step Time Lambda 59270000 1185400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16282e+03 1.19544e+04 1.56188e+01 6.16618e+01 -8.93016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37162e+04 -1.49887e+04 -1.22812e+05 3.01203e+04 -9.26918e+04 Temperature Pressure (bar) Constr. rmsd 2.95001e+02 -1.33416e+01 1.89482e-04 DD step 59274999 load imb.: force 22.1% Step Time Lambda 59275000 1185500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07903e+03 1.20581e+04 1.39208e+01 6.69101e+01 -8.97214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42219e+04 -1.50889e+04 -1.23814e+05 3.08150e+04 -9.29994e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 -4.43921e+01 1.95980e-04 DD step 59279999 load imb.: force 24.7% Step Time Lambda 59280000 1185600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88419e+03 1.18334e+04 1.77368e+01 6.10385e+01 -8.89498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38183e+04 -1.49896e+04 -1.22961e+05 3.11846e+04 -9.17769e+04 Temperature Pressure (bar) Constr. rmsd 3.05425e+02 -7.07279e+01 1.95674e-04 DD step 59284999 load imb.: force 23.8% Step Time Lambda 59285000 1185700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09379e+03 1.17507e+04 3.11876e+01 4.05907e+01 -8.96357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33997e+04 -1.49686e+04 -1.23088e+05 3.10516e+04 -9.20362e+04 Temperature Pressure (bar) Constr. rmsd 3.04123e+02 -1.85762e+01 2.01568e-04 DD step 59289999 load imb.: force 25.4% Step Time Lambda 59290000 1185800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06728e+03 1.18423e+04 2.51728e+01 5.26359e+01 -8.89997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47908e+04 -1.50010e+04 -1.23804e+05 3.05759e+04 -9.32282e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 3.73353e+01 2.00350e-04 DD step 59294999 load imb.: force 21.8% Step Time Lambda 59295000 1185900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98125e+03 1.19370e+04 2.68402e+01 3.88734e+01 -8.98191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40317e+04 -1.51544e+04 -1.24021e+05 3.09947e+04 -9.30265e+04 Temperature Pressure (bar) Constr. rmsd 3.03566e+02 -1.22357e+02 1.97668e-04 DD step 59299999 load imb.: force 23.3% Step Time Lambda 59300000 1186000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97671e+03 1.19767e+04 1.95298e+01 5.72926e+01 -8.88142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37670e+04 -1.50584e+04 -1.22609e+05 3.03862e+04 -9.22232e+04 Temperature Pressure (bar) Constr. rmsd 2.97605e+02 -8.70932e-01 1.98441e-04 DD step 59304999 load imb.: force 24.2% Step Time Lambda 59305000 1186100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96920e+03 1.18925e+04 1.62218e+01 5.78959e+01 -8.94756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37238e+04 -1.48426e+04 -1.23106e+05 3.06601e+04 -9.24460e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -4.83064e+01 2.09728e-04 DD step 59309999 load imb.: force 23.3% Step Time Lambda 59310000 1186200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21406e+03 1.17738e+04 3.44272e+01 5.59237e+01 -8.96299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36873e+04 -1.50451e+04 -1.23284e+05 3.07227e+04 -9.25614e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 2.32900e+01 1.94784e-04 DD step 59314999 load imb.: force 24.1% Step Time Lambda 59315000 1186300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98492e+03 1.22064e+04 1.54851e+01 5.85043e+01 -8.92513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47531e+04 -1.51343e+04 -1.23874e+05 3.03760e+04 -9.34975e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 -1.41290e+02 2.01663e-04 DD step 59319999 load imb.: force 20.3% Step Time Lambda 59320000 1186400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92263e+03 1.19401e+04 1.72102e+01 5.37106e+01 -8.94380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39481e+04 -1.49610e+04 -1.23414e+05 3.03066e+04 -9.31069e+04 Temperature Pressure (bar) Constr. rmsd 2.96827e+02 7.56694e+01 2.01160e-04 DD step 59324999 load imb.: force 24.6% Step Time Lambda 59325000 1186500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05192e+03 1.18096e+04 1.61876e+01 6.53798e+01 -8.95307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38951e+04 -1.50241e+04 -1.23507e+05 3.02342e+04 -9.32727e+04 Temperature Pressure (bar) Constr. rmsd 2.96117e+02 9.67559e+00 1.97719e-04 DD step 59329999 load imb.: force 24.2% Step Time Lambda 59330000 1186600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97132e+03 1.19630e+04 1.18171e+01 5.03994e+01 -9.00543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35455e+04 -1.49606e+04 -1.23564e+05 3.06072e+04 -9.29567e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 7.45051e+01 1.85816e-04 DD step 59334999 load imb.: force 24.8% Step Time Lambda 59335000 1186700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07251e+03 1.16483e+04 2.58055e+01 6.03272e+01 -8.93901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40655e+04 -1.50376e+04 -1.23686e+05 3.05006e+04 -9.31857e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 4.19152e+01 2.00865e-04 DD step 59339999 load imb.: force 20.5% Step Time Lambda 59340000 1186800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10808e+03 1.19305e+04 2.65271e+01 5.51944e+01 -8.95065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43726e+04 -1.50156e+04 -1.23774e+05 3.04265e+04 -9.33478e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 1.40806e+02 1.90569e-04 DD step 59344999 load imb.: force 22.4% Step Time Lambda 59345000 1186900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93500e+03 1.16424e+04 2.43686e+01 5.82346e+01 -8.96656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39278e+04 -1.49865e+04 -1.23920e+05 3.06207e+04 -9.32992e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 -1.00659e+02 2.07872e-04 DD step 59349999 load imb.: force 22.2% Step Time Lambda 59350000 1187000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18195e+03 1.19344e+04 3.28282e+01 5.80756e+01 -8.95194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40536e+04 -1.51005e+04 -1.23466e+05 3.08020e+04 -9.26642e+04 Temperature Pressure (bar) Constr. rmsd 3.01678e+02 8.70618e+00 2.06848e-04 DD step 59354999 load imb.: force 29.9% Step Time Lambda 59355000 1187100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10352e+03 1.18333e+04 3.04185e+01 5.86400e+01 -8.96042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43029e+04 -1.50666e+04 -1.23948e+05 3.07240e+04 -9.32238e+04 Temperature Pressure (bar) Constr. rmsd 3.00914e+02 -3.32718e+01 1.96369e-04 DD step 59359999 load imb.: force 24.3% Step Time Lambda 59360000 1187200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11159e+03 1.20359e+04 4.91257e+00 4.98671e+01 -8.95574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45391e+04 -1.51426e+04 -1.24037e+05 3.07018e+04 -9.33351e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 6.44928e+01 1.93378e-04 DD step 59364999 load imb.: force 22.1% Step Time Lambda 59365000 1187300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09584e+03 1.18918e+04 1.51687e+01 5.66924e+01 -8.92710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43012e+04 -1.50022e+04 -1.23515e+05 3.10297e+04 -9.24853e+04 Temperature Pressure (bar) Constr. rmsd 3.03908e+02 4.68662e+01 2.01933e-04 DD step 59369999 load imb.: force 25.9% Step Time Lambda 59370000 1187400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11417e+03 1.16390e+04 1.66679e+01 5.67415e+01 -8.94249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40054e+04 -1.48150e+04 -1.23419e+05 3.04662e+04 -9.29525e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 -1.22245e+02 1.88774e-04 DD step 59374999 load imb.: force 25.9% Step Time Lambda 59375000 1187500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22712e+03 1.18569e+04 1.77416e+01 5.07861e+01 -8.97976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.52269e+04 -1.24271e+05 3.02715e+04 -9.39995e+04 Temperature Pressure (bar) Constr. rmsd 2.96482e+02 3.10539e+00 2.11197e-04 DD step 59379999 load imb.: force 22.8% Step Time Lambda 59380000 1187600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07526e+03 1.15982e+04 2.37697e+01 7.99967e+01 -8.94316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38293e+04 -1.49215e+04 -1.23405e+05 3.06554e+04 -9.27498e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 1.67497e+01 2.06869e-04 DD step 59384999 load imb.: force 22.7% Step Time Lambda 59385000 1187700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19498e+03 1.17038e+04 8.27789e+00 6.39530e+01 -8.97000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36292e+04 -1.49997e+04 -1.23358e+05 3.08538e+04 -9.25040e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 3.94911e+01 1.95253e-04 DD step 59389999 load imb.: force 21.2% Step Time Lambda 59390000 1187800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05594e+03 1.17333e+04 1.24446e+01 6.28138e+01 -8.95622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32712e+04 -1.47666e+04 -1.22735e+05 3.14794e+04 -9.12561e+04 Temperature Pressure (bar) Constr. rmsd 3.08312e+02 2.50201e+00 1.97137e-04 DD step 59394999 load imb.: force 26.0% Step Time Lambda 59395000 1187900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07466e+03 1.17249e+04 1.66427e+01 5.57736e+01 -8.93674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39784e+04 -1.48783e+04 -1.23352e+05 3.06061e+04 -9.27461e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 1.77096e+02 2.00772e-04 DD step 59399999 load imb.: force 25.7% Step Time Lambda 59400000 1188000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03673e+03 1.19470e+04 1.08493e+01 8.30337e+01 -8.98088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34527e+04 -1.49642e+04 -1.23148e+05 3.03414e+04 -9.28067e+04 Temperature Pressure (bar) Constr. rmsd 2.97167e+02 3.58230e+01 1.87348e-04 DD step 59404999 load imb.: force 26.8% Step Time Lambda 59405000 1188100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94838e+03 1.18350e+04 3.51334e+01 5.51206e+01 -8.93756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36320e+04 -1.50167e+04 -1.23151e+05 3.05081e+04 -9.26426e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 -3.73927e+01 1.92935e-04 DD step 59409999 load imb.: force 21.3% Step Time Lambda 59410000 1188200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03598e+03 1.18856e+04 1.38022e+01 7.03997e+01 -8.94884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38959e+04 -1.50206e+04 -1.23399e+05 3.06196e+04 -9.27795e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 -8.90454e+01 1.93368e-04 DD step 59414999 load imb.: force 22.7% Step Time Lambda 59415000 1188300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16057e+03 1.19467e+04 1.33553e+01 5.57875e+01 -8.95273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40163e+04 -1.52791e+04 -1.23646e+05 3.01183e+04 -9.35280e+04 Temperature Pressure (bar) Constr. rmsd 2.94982e+02 -1.77457e+01 1.89163e-04 Writing checkpoint, step 59415615 at Thu Apr 2 13:25:04 2015 DD step 59419999 load imb.: force 24.3% Step Time Lambda 59420000 1188400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11815e+03 1.15997e+04 1.77419e+01 8.90042e+01 -8.96478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33110e+04 -1.49412e+04 -1.23075e+05 3.05078e+04 -9.25676e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 -5.42153e+00 1.95646e-04 DD step 59424999 load imb.: force 20.3% Step Time Lambda 59425000 1188500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99644e+03 1.16456e+04 1.83823e+01 7.90386e+01 -8.90833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30342e+04 -1.48287e+04 -1.22207e+05 3.07947e+04 -9.14121e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 -1.35593e+02 1.92593e-04 DD step 59429999 load imb.: force 21.8% Step Time Lambda 59430000 1188600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96902e+03 1.16632e+04 1.58240e+01 6.92191e+01 -8.93513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34245e+04 -1.48399e+04 -1.22898e+05 3.04649e+04 -9.24335e+04 Temperature Pressure (bar) Constr. rmsd 2.98376e+02 -1.10605e+01 2.01143e-04 DD step 59434999 load imb.: force 23.6% Step Time Lambda 59435000 1188700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87486e+03 1.19760e+04 1.33764e+01 4.57095e+01 -8.87983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42641e+04 -1.51499e+04 -1.23302e+05 3.03000e+04 -9.30023e+04 Temperature Pressure (bar) Constr. rmsd 2.96762e+02 3.15121e+01 1.92244e-04 DD step 59439999 load imb.: force 25.3% Step Time Lambda 59440000 1188800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07929e+03 1.18461e+04 1.48297e+01 6.69432e+01 -8.95930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35505e+04 -1.49141e+04 -1.23050e+05 3.08058e+04 -9.22446e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 7.75554e+01 1.95137e-04 DD step 59444999 load imb.: force 26.6% Step Time Lambda 59445000 1188900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96201e+03 1.18592e+04 3.74985e+01 5.11920e+01 -8.91640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40708e+04 -1.48930e+04 -1.23218e+05 3.10314e+04 -9.21866e+04 Temperature Pressure (bar) Constr. rmsd 3.03925e+02 -8.32571e+00 1.96769e-04 DD step 59449999 load imb.: force 28.2% Step Time Lambda 59450000 1189000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11757e+03 1.18134e+04 1.94975e+01 5.01146e+01 -8.93574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45901e+04 -1.50391e+04 -1.23986e+05 3.04427e+04 -9.35434e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 -2.71517e+01 1.90911e-04 DD step 59454999 load imb.: force 20.8% Step Time Lambda 59455000 1189100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16294e+03 1.22520e+04 2.21382e+01 4.29642e+01 -8.94182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40060e+04 -1.49881e+04 -1.22932e+05 3.06058e+04 -9.23264e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 2.07679e+01 1.97362e-04 DD step 59459999 load imb.: force 22.6% Step Time Lambda 59460000 1189200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20861e+03 1.20972e+04 1.70338e+01 5.84892e+01 -8.93407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40215e+04 -1.50737e+04 -1.23055e+05 3.11648e+04 -9.18898e+04 Temperature Pressure (bar) Constr. rmsd 3.05231e+02 1.87798e+01 2.10356e-04 DD step 59464999 load imb.: force 22.0% Step Time Lambda 59465000 1189300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.16674e+04 1.45151e+01 7.20459e+01 -8.92896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40977e+04 -1.49804e+04 -1.23551e+05 3.04657e+04 -9.30852e+04 Temperature Pressure (bar) Constr. rmsd 2.98384e+02 3.67636e+01 1.92723e-04 DD step 59469999 load imb.: force 22.4% Step Time Lambda 59470000 1189400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18265e+03 1.20200e+04 1.53955e+01 7.40323e+01 -8.96822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44415e+04 -1.51412e+04 -1.23973e+05 3.05774e+04 -9.33954e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 3.67436e+01 1.96393e-04 DD step 59474999 load imb.: force 21.8% Step Time Lambda 59475000 1189500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17267e+03 1.16795e+04 2.82625e+01 5.41220e+01 -9.01086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36037e+04 -1.49302e+04 -1.23708e+05 3.02268e+04 -9.34812e+04 Temperature Pressure (bar) Constr. rmsd 2.96045e+02 3.16414e+01 1.86958e-04 DD step 59479999 load imb.: force 24.8% Step Time Lambda 59480000 1189600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12276e+03 1.18979e+04 1.58091e+01 4.70796e+01 -8.93364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44148e+04 -1.51835e+04 -1.23851e+05 3.05070e+04 -9.33442e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 -1.48994e+01 2.03244e-04 DD step 59484999 load imb.: force 22.8% Step Time Lambda 59485000 1189700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03121e+03 1.20506e+04 1.93107e+01 6.55827e+01 -8.95889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41712e+04 -1.51829e+04 -1.23776e+05 3.02685e+04 -9.35077e+04 Temperature Pressure (bar) Constr. rmsd 2.96453e+02 -3.49002e+01 1.81802e-04 DD step 59489999 load imb.: force 23.9% Step Time Lambda 59490000 1189800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00278e+03 1.17993e+04 1.25501e+01 7.53877e+01 -9.00372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33898e+04 -1.50088e+04 -1.23546e+05 3.12364e+04 -9.23094e+04 Temperature Pressure (bar) Constr. rmsd 3.05933e+02 3.05416e+01 2.05634e-04 DD step 59494999 load imb.: force 24.4% Step Time Lambda 59495000 1189900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16003e+03 1.19750e+04 2.53386e+01 8.75206e+01 -8.92792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39673e+04 -1.50779e+04 -1.23076e+05 3.08067e+04 -9.22697e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 2.64301e+01 2.04687e-04 DD step 59499999 load imb.: force 20.9% Step Time Lambda 59500000 1190000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92628e+03 1.18581e+04 2.35828e+01 3.48795e+01 -8.97461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35020e+04 -1.49750e+04 -1.23380e+05 3.08110e+04 -9.25692e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 4.48679e+01 1.91219e-04 DD step 59504999 load imb.: force 22.3% Step Time Lambda 59505000 1190100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09825e+03 1.17499e+04 1.55422e+01 6.88530e+01 -8.97891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35302e+04 -1.49357e+04 -1.23322e+05 3.09664e+04 -9.23560e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 -6.04961e+01 2.02326e-04 DD step 59509999 load imb.: force 22.2% Step Time Lambda 59510000 1190200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99408e+03 1.18916e+04 1.29609e+01 6.87346e+01 -8.94101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35620e+04 -1.49267e+04 -1.22931e+05 3.09972e+04 -9.19341e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 4.22746e+01 1.98725e-04 DD step 59514999 load imb.: force 25.2% Step Time Lambda 59515000 1190300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14171e+03 1.19562e+04 1.09520e+01 6.40387e+01 -8.95597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38363e+04 -1.50892e+04 -1.23312e+05 3.02241e+04 -9.30883e+04 Temperature Pressure (bar) Constr. rmsd 2.96018e+02 3.81610e+01 1.92667e-04 DD step 59519999 load imb.: force 22.6% Step Time Lambda 59520000 1190400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18200e+03 1.18742e+04 2.04474e+01 7.37017e+01 -8.90714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36609e+04 -1.48959e+04 -1.22478e+05 3.10328e+04 -9.14451e+04 Temperature Pressure (bar) Constr. rmsd 3.03938e+02 7.91445e+01 1.98013e-04 DD step 59524999 load imb.: force 23.1% Step Time Lambda 59525000 1190500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83306e+03 1.20013e+04 2.03820e+01 5.99774e+01 -8.91550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38026e+04 -1.50677e+04 -1.23111e+05 3.04479e+04 -9.26627e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 4.78771e+00 2.00319e-04 DD step 59529999 load imb.: force 22.9% Step Time Lambda 59530000 1190600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14286e+03 1.19439e+04 2.01499e+01 4.37490e+01 -8.98800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38499e+04 -1.49910e+04 -1.23570e+05 3.09469e+04 -9.26234e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 -1.82817e+01 2.06023e-04 DD step 59534999 load imb.: force 22.8% Step Time Lambda 59535000 1190700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94649e+03 1.20559e+04 2.03175e+01 4.70949e+01 -8.96450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40691e+04 -1.49992e+04 -1.23644e+05 3.06588e+04 -9.29847e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 -5.20166e+00 1.98562e-04 DD step 59539999 load imb.: force 25.2% Step Time Lambda 59540000 1190800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14969e+03 1.19364e+04 1.56400e+01 6.22836e+01 -8.91969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45129e+04 -1.51826e+04 -1.23728e+05 3.02131e+04 -9.35152e+04 Temperature Pressure (bar) Constr. rmsd 2.95910e+02 -3.50862e+01 1.97541e-04 DD step 59544999 load imb.: force 20.4% Step Time Lambda 59545000 1190900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18948e+03 1.19177e+04 1.42951e+01 8.34132e+01 -8.94068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42520e+04 -1.51040e+04 -1.23558e+05 3.10469e+04 -9.25111e+04 Temperature Pressure (bar) Constr. rmsd 3.04076e+02 -4.02143e+01 2.08153e-04 DD step 59549999 load imb.: force 21.9% Step Time Lambda 59550000 1191000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21570e+03 1.17750e+04 2.28424e+01 7.43496e+01 -8.95778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37589e+04 -1.50328e+04 -1.23282e+05 3.06198e+04 -9.26619e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 6.11723e+01 1.97095e-04 DD step 59554999 load imb.: force 22.4% Step Time Lambda 59555000 1191100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97515e+03 1.18731e+04 2.71131e+01 6.28000e+01 -8.88235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.50634e+04 -1.22887e+05 3.02981e+04 -9.25892e+04 Temperature Pressure (bar) Constr. rmsd 2.96743e+02 -4.77197e+01 1.82624e-04 DD step 59559999 load imb.: force 24.4% Step Time Lambda 59560000 1191200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96055e+03 1.18759e+04 2.10352e+01 7.00479e+01 -8.87899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37037e+04 -1.49858e+04 -1.22552e+05 3.10170e+04 -9.15348e+04 Temperature Pressure (bar) Constr. rmsd 3.03784e+02 -2.80387e+01 2.03134e-04 DD step 59564999 load imb.: force 24.8% Step Time Lambda 59565000 1191300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14987e+03 1.19242e+04 1.11381e+01 5.83128e+01 -8.98948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37258e+04 -1.49363e+04 -1.23413e+05 3.05605e+04 -9.28530e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 -1.31244e+01 1.98327e-04 DD step 59569999 load imb.: force 24.0% Step Time Lambda 59570000 1191400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16674e+03 1.17854e+04 2.99352e+01 5.35973e+01 -8.97971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36454e+04 -1.50162e+04 -1.23423e+05 3.04126e+04 -9.30104e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 -5.39026e+01 2.02270e-04 DD step 59574999 load imb.: force 26.8% Step Time Lambda 59575000 1191500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03498e+03 1.18860e+04 2.38026e+01 5.83252e+01 -8.91510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42279e+04 -1.50529e+04 -1.23429e+05 3.10519e+04 -9.23767e+04 Temperature Pressure (bar) Constr. rmsd 3.04126e+02 -7.98481e+01 2.10089e-04 DD step 59579999 load imb.: force 24.1% Step Time Lambda 59580000 1191600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00802e+03 1.18547e+04 8.21182e+00 7.33560e+01 -8.93881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37404e+04 -1.51428e+04 -1.23327e+05 3.05900e+04 -9.27370e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 -3.66094e+01 2.02614e-04 DD step 59584999 load imb.: force 23.6% Step Time Lambda 59585000 1191700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99755e+03 1.19128e+04 1.88903e+01 5.34609e+01 -8.92023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40344e+04 -1.50428e+04 -1.23297e+05 3.08221e+04 -9.24748e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 -7.55166e+01 1.86898e-04 DD step 59589999 load imb.: force 24.4% Step Time Lambda 59590000 1191800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07917e+03 1.20699e+04 1.73881e+01 5.53849e+01 -8.95610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39821e+04 -1.51658e+04 -1.23487e+05 3.05411e+04 -9.29460e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 4.02796e+01 2.10202e-04 DD step 59594999 load imb.: force 21.1% Step Time Lambda 59595000 1191900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89391e+03 1.19042e+04 2.28542e+01 6.54107e+01 -8.91346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40548e+04 -1.50676e+04 -1.23371e+05 3.10396e+04 -9.23310e+04 Temperature Pressure (bar) Constr. rmsd 3.04005e+02 8.98592e+00 2.10424e-04 DD step 59599999 load imb.: force 22.4% Step Time Lambda 59600000 1192000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06883e+03 1.19106e+04 1.56248e+01 5.62984e+01 -8.97467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40846e+04 -1.50744e+04 -1.23854e+05 3.03383e+04 -9.35160e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 -4.96589e-01 2.05975e-04 DD step 59604999 load imb.: force 22.7% Step Time Lambda 59605000 1192100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03309e+03 1.18932e+04 2.33389e+01 5.36260e+01 -8.89765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40016e+04 -1.50467e+04 -1.23022e+05 3.03438e+04 -9.26779e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 1.16827e+02 2.06624e-04 DD step 59609999 load imb.: force 23.4% Step Time Lambda 59610000 1192200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09981e+03 1.19304e+04 1.00712e+01 5.85178e+01 -8.94293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41129e+04 -1.50879e+04 -1.23531e+05 3.07051e+04 -9.28261e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 4.07741e+01 1.92255e-04 DD step 59614999 load imb.: force 25.5% Step Time Lambda 59615000 1192300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73333e+03 1.19393e+04 2.29008e+01 4.41610e+01 -8.92489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39216e+04 -1.50545e+04 -1.23485e+05 3.07809e+04 -9.27044e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 -1.87271e+01 1.93459e-04 DD step 59619999 load imb.: force 21.9% Step Time Lambda 59620000 1192400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89359e+03 1.20185e+04 1.87126e+01 6.96968e+01 -8.91249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43337e+04 -1.50220e+04 -1.23480e+05 3.03235e+04 -9.31565e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 1.39265e+01 1.94522e-04 DD step 59624999 load imb.: force 24.9% Step Time Lambda 59625000 1192500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76453e+03 1.19011e+04 2.64196e+01 6.58652e+01 -8.92232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45302e+04 -1.50069e+04 -1.24002e+05 3.02481e+04 -9.37543e+04 Temperature Pressure (bar) Constr. rmsd 2.96253e+02 -8.21963e+01 1.97923e-04 DD step 59629999 load imb.: force 21.1% Step Time Lambda 59630000 1192600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23625e+03 1.19291e+04 2.44768e+01 5.83189e+01 -8.93311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40614e+04 -1.50095e+04 -1.23154e+05 3.05840e+04 -9.25698e+04 Temperature Pressure (bar) Constr. rmsd 2.99543e+02 -1.26263e+02 1.91182e-04 DD step 59634999 load imb.: force 21.6% Step Time Lambda 59635000 1192700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04513e+03 1.16499e+04 2.35737e+01 8.57463e+01 -8.92302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34367e+04 -1.49947e+04 -1.22857e+05 3.04840e+04 -9.23734e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 1.86072e+01 1.94817e-04 DD step 59639999 load imb.: force 28.3% Step Time Lambda 59640000 1192800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01635e+03 1.20067e+04 1.36470e+01 4.61188e+01 -8.88245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.50195e+04 -1.23025e+05 3.04234e+04 -9.26018e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 3.28065e+01 1.89892e-04 DD step 59644999 load imb.: force 22.7% Step Time Lambda 59645000 1192900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03459e+03 1.19455e+04 1.44130e+01 6.15830e+01 -8.98555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42384e+04 -1.49604e+04 -1.23998e+05 3.08348e+04 -9.31634e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 4.76140e+01 1.87323e-04 DD step 59649999 load imb.: force 21.1% Step Time Lambda 59650000 1193000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18282e+03 1.17912e+04 1.28421e+01 7.29505e+01 -8.94756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42414e+04 -1.50399e+04 -1.23697e+05 3.10369e+04 -9.26603e+04 Temperature Pressure (bar) Constr. rmsd 3.03978e+02 3.50953e+01 1.95305e-04 DD step 59654999 load imb.: force 23.1% Step Time Lambda 59655000 1193100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10001e+03 1.17798e+04 2.14309e+01 5.91330e+01 -8.89704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32231e+04 -1.49550e+04 -1.22188e+05 3.05243e+04 -9.16639e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 -8.55356e+01 1.99303e-04 DD step 59659999 load imb.: force 26.4% Step Time Lambda 59660000 1193200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98987e+03 1.19249e+04 1.61506e+01 5.35531e+01 -8.93138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38272e+04 -1.51155e+04 -1.23272e+05 3.05007e+04 -9.27714e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 9.39924e+01 1.91808e-04 DD step 59664999 load imb.: force 25.8% Step Time Lambda 59665000 1193300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92242e+03 1.19766e+04 1.61382e+01 6.09443e+01 -8.95410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41447e+04 -1.49462e+04 -1.23656e+05 3.05807e+04 -9.30750e+04 Temperature Pressure (bar) Constr. rmsd 2.99511e+02 -9.71458e+01 1.95449e-04 DD step 59669999 load imb.: force 21.2% Step Time Lambda 59670000 1193400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88379e+03 1.19648e+04 9.28321e+00 5.88377e+01 -8.94417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31707e+04 -1.48316e+04 -1.22527e+05 3.09971e+04 -9.15301e+04 Temperature Pressure (bar) Constr. rmsd 3.03589e+02 -3.22019e+01 2.19170e-04 DD step 59674999 load imb.: force 22.9% Step Time Lambda 59675000 1193500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05734e+03 1.18864e+04 2.89833e+01 5.50038e+01 -8.89254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42370e+04 -1.50048e+04 -1.23139e+05 3.05230e+04 -9.26164e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 5.50027e+01 2.04834e-04 DD step 59679999 load imb.: force 23.0% Step Time Lambda 59680000 1193600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22715e+03 1.21191e+04 3.03287e+01 5.09973e+01 -8.92157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48161e+04 -1.51268e+04 -1.23731e+05 3.06448e+04 -9.30862e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -8.37044e+01 2.02710e-04 DD step 59684999 load imb.: force 23.0% Step Time Lambda 59685000 1193700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04955e+03 1.18489e+04 1.93705e+01 6.17828e+01 -8.97352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38394e+04 -1.49282e+04 -1.23523e+05 3.15946e+04 -9.19284e+04 Temperature Pressure (bar) Constr. rmsd 3.09441e+02 3.45157e+01 1.98965e-04 DD step 59689999 load imb.: force 26.9% Step Time Lambda 59690000 1193800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97831e+03 1.18433e+04 2.80496e+01 4.58287e+01 -8.94297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38576e+04 -1.49588e+04 -1.23351e+05 3.08966e+04 -9.24540e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 9.12562e+01 2.06384e-04 DD step 59694999 load imb.: force 22.2% Step Time Lambda 59695000 1193900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05922e+03 1.19979e+04 2.33242e+01 6.58258e+01 -8.93065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43046e+04 -1.51390e+04 -1.23604e+05 3.06596e+04 -9.29442e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -1.20614e+00 1.85569e-04 DD step 59699999 load imb.: force 20.1% Step Time Lambda 59700000 1194000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90061e+03 1.20236e+04 1.06475e+01 6.01572e+01 -8.89725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41042e+04 -1.50399e+04 -1.23121e+05 3.05160e+04 -9.26055e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -1.24453e+01 1.94316e-04 DD step 59704999 load imb.: force 22.4% Step Time Lambda 59705000 1194100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14638e+03 1.19299e+04 1.23606e+01 4.56650e+01 -8.90901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41430e+04 -1.51025e+04 -1.23201e+05 3.04484e+04 -9.27529e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 2.08207e+01 1.90255e-04 DD step 59709999 load imb.: force 22.0% Step Time Lambda 59710000 1194200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13247e+03 1.18368e+04 1.89491e+01 6.14977e+01 -8.95583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36515e+04 -1.51639e+04 -1.23324e+05 3.06743e+04 -9.26496e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 -2.42393e+01 1.98278e-04 DD step 59714999 load imb.: force 21.1% Step Time Lambda 59715000 1194300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16548e+03 1.20068e+04 1.64419e+01 4.71808e+01 -8.93536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44507e+04 -1.50901e+04 -1.23658e+05 3.06439e+04 -9.30145e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 2.53068e+01 1.86532e-04 DD step 59719999 load imb.: force 26.6% Step Time Lambda 59720000 1194400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86779e+03 1.17205e+04 1.75707e+01 7.37681e+01 -8.92240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33241e+04 -1.48329e+04 -1.22701e+05 3.08051e+04 -9.18962e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -1.32453e+01 1.92506e-04 DD step 59724999 load imb.: force 24.8% Step Time Lambda 59725000 1194500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94705e+03 1.18651e+04 2.53207e+01 7.34075e+01 -8.95971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38678e+04 -1.49723e+04 -1.23526e+05 3.07777e+04 -9.27485e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 8.74227e+01 2.01920e-04 DD step 59729999 load imb.: force 22.9% Step Time Lambda 59730000 1194600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11677e+03 1.16218e+04 1.04137e+01 5.91491e+01 -8.97316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34833e+04 -1.50123e+04 -1.23419e+05 3.05238e+04 -9.28952e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 5.44870e+01 1.92183e-04 DD step 59734999 load imb.: force 23.4% Step Time Lambda 59735000 1194700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98128e+03 1.21963e+04 2.90458e+01 5.83087e+01 -8.86791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42443e+04 -1.51453e+04 -1.22804e+05 3.00681e+04 -9.27357e+04 Temperature Pressure (bar) Constr. rmsd 2.94490e+02 1.12682e+02 1.91747e-04 DD step 59739999 load imb.: force 23.5% Step Time Lambda 59740000 1194800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11128e+03 1.17902e+04 3.00171e+01 5.26462e+01 -8.90190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39509e+04 -1.50919e+04 -1.23078e+05 3.05671e+04 -9.25105e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 2.07538e+01 1.91502e-04 DD step 59744999 load imb.: force 27.6% Step Time Lambda 59745000 1194900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20833e+03 1.19720e+04 1.52037e+01 4.89080e+01 -8.95785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40664e+04 -1.50765e+04 -1.23477e+05 3.09687e+04 -9.25083e+04 Temperature Pressure (bar) Constr. rmsd 3.03311e+02 -6.82670e+01 1.85241e-04 DD step 59749999 load imb.: force 23.0% Step Time Lambda 59750000 1195000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21503e+03 1.16426e+04 1.48244e+01 4.91232e+01 -8.95384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36940e+04 -1.49661e+04 -1.23277e+05 3.06129e+04 -9.26641e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 1.09675e+02 1.92431e-04 DD step 59754999 load imb.: force 23.8% Step Time Lambda 59755000 1195100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09744e+03 1.18718e+04 8.84323e+00 4.54264e+01 -8.89217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45226e+04 -1.49887e+04 -1.23409e+05 3.05851e+04 -9.28243e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 2.34190e+01 1.94863e-04 DD step 59759999 load imb.: force 25.7% Step Time Lambda 59760000 1195200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14268e+03 1.20014e+04 2.23129e+01 4.28105e+01 -8.95987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40713e+04 -1.50609e+04 -1.23522e+05 3.03297e+04 -9.31920e+04 Temperature Pressure (bar) Constr. rmsd 2.97052e+02 -7.68731e+01 1.81027e-04 DD step 59764999 load imb.: force 27.4% Step Time Lambda 59765000 1195300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15598e+03 1.20133e+04 1.56544e+01 8.16573e+01 -8.95791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.51467e+04 -1.23946e+05 3.10534e+04 -9.28931e+04 Temperature Pressure (bar) Constr. rmsd 3.04140e+02 4.58270e+01 2.06545e-04 DD step 59769999 load imb.: force 21.8% Step Time Lambda 59770000 1195400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27715e+03 1.19049e+04 1.20395e+01 6.47056e+01 -8.87302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41640e+04 -1.51105e+04 -1.22746e+05 3.06580e+04 -9.20879e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 5.83308e+01 1.91105e-04 DD step 59774999 load imb.: force 22.4% Step Time Lambda 59775000 1195500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78692e+03 1.17987e+04 1.85291e+01 5.59860e+01 -8.91166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39127e+04 -1.48435e+04 -1.23213e+05 3.09104e+04 -9.23022e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 -2.81997e+01 1.94630e-04 DD step 59779999 load imb.: force 20.2% Step Time Lambda 59780000 1195600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14666e+03 1.19447e+04 1.64382e+01 4.77631e+01 -8.94089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35704e+04 -1.49743e+04 -1.22798e+05 3.03677e+04 -9.24303e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 -8.95717e+01 1.96154e-04 DD step 59784999 load imb.: force 23.0% Step Time Lambda 59785000 1195700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03588e+03 1.19258e+04 2.23556e+01 6.09686e+01 -8.91969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36719e+04 -1.50533e+04 -1.22877e+05 3.03245e+04 -9.25526e+04 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 3.90455e+01 1.95291e-04 DD step 59789999 load imb.: force 25.3% Step Time Lambda 59790000 1195800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24393e+03 1.19317e+04 1.87870e+01 4.38292e+01 -8.92692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33157e+04 -1.49574e+04 -1.22304e+05 3.07573e+04 -9.15468e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 -9.24724e+01 1.99611e-04 DD step 59794999 load imb.: force 25.9% Step Time Lambda 59795000 1195900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94224e+03 1.19733e+04 4.87556e+00 7.93856e+01 -8.90621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37121e+04 -1.50233e+04 -1.22798e+05 3.04051e+04 -9.23926e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 -3.78868e+01 1.93889e-04 DD step 59799999 load imb.: force 24.7% Step Time Lambda 59800000 1196000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95706e+03 1.18492e+04 1.28028e+01 7.01872e+01 -8.91664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34151e+04 -1.49950e+04 -1.22687e+05 3.08518e+04 -9.18354e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 1.08704e+01 1.96278e-04 DD step 59804999 load imb.: force 23.9% Step Time Lambda 59805000 1196100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91229e+03 1.20031e+04 1.82958e+01 4.93903e+01 -8.91531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49182e+04 -1.50846e+04 -1.24173e+05 3.07597e+04 -9.34131e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 2.86751e+00 1.99075e-04 DD step 59809999 load imb.: force 21.1% Step Time Lambda 59810000 1196200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92487e+03 1.18570e+04 1.99673e+01 6.10530e+01 -8.91804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38608e+04 -1.50296e+04 -1.23208e+05 3.05183e+04 -9.26895e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -5.54145e+01 1.89228e-04 DD step 59814999 load imb.: force 23.6% Step Time Lambda 59815000 1196300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16999e+03 1.18518e+04 1.59003e+01 6.72622e+01 -8.91299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43645e+04 -1.51425e+04 -1.23532e+05 3.08305e+04 -9.27015e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 7.80815e+01 1.90090e-04 DD step 59819999 load imb.: force 22.8% Step Time Lambda 59820000 1196400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89852e+03 1.20797e+04 2.32245e+01 7.25396e+01 -9.02168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42134e+04 -1.50865e+04 -1.24443e+05 3.01950e+04 -9.42476e+04 Temperature Pressure (bar) Constr. rmsd 2.95734e+02 -1.53875e+02 1.97415e-04 DD step 59824999 load imb.: force 20.1% Step Time Lambda 59825000 1196500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99102e+03 1.18960e+04 9.94810e+00 5.81054e+01 -8.90078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43170e+04 -1.50810e+04 -1.23451e+05 3.11950e+04 -9.22557e+04 Temperature Pressure (bar) Constr. rmsd 3.05528e+02 1.98519e+01 1.91521e-04 DD step 59829999 load imb.: force 23.4% Step Time Lambda 59830000 1196600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95458e+03 1.18155e+04 2.47279e+01 7.33410e+01 -8.89750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36249e+04 -1.48446e+04 -1.22576e+05 3.06432e+04 -9.19332e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 6.62300e+01 1.89320e-04 DD step 59834999 load imb.: force 20.0% Step Time Lambda 59835000 1196700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01789e+03 1.18976e+04 1.83403e+01 4.87435e+01 -8.95206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39659e+04 -1.50097e+04 -1.23514e+05 3.03498e+04 -9.31638e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 4.95972e+01 1.99947e-04 DD step 59839999 load imb.: force 23.2% Step Time Lambda 59840000 1196800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14291e+03 1.16868e+04 1.09700e+01 5.20348e+01 -8.95591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30310e+04 -1.48889e+04 -1.22586e+05 3.06022e+04 -9.19842e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 -4.92297e+01 2.17264e-04 DD step 59844999 load imb.: force 22.6% Step Time Lambda 59845000 1196900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24022e+03 1.19676e+04 9.53951e+00 6.98124e+01 -8.88256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.51500e+04 -1.23338e+05 3.05601e+04 -9.27776e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 1.48270e+02 2.02463e-04 DD step 59849999 load imb.: force 23.0% Step Time Lambda 59850000 1197000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02843e+03 1.19635e+04 1.81222e+01 5.65837e+01 -8.93287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36949e+04 -1.49267e+04 -1.22884e+05 3.08121e+04 -9.20716e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 -1.26984e+02 2.01121e-04 DD step 59854999 load imb.: force 22.7% Step Time Lambda 59855000 1197100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95662e+03 1.20114e+04 1.62464e+01 6.71395e+01 -8.93419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40685e+04 -1.50071e+04 -1.23366e+05 3.05020e+04 -9.28641e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 2.79420e+01 1.82140e-04 DD step 59859999 load imb.: force 24.2% Step Time Lambda 59860000 1197200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99453e+03 1.18479e+04 1.79509e+01 6.97018e+01 -8.92609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38241e+04 -1.49950e+04 -1.23150e+05 3.04172e+04 -9.27328e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 -2.04613e+01 2.03213e-04 DD step 59864999 load imb.: force 24.5% Step Time Lambda 59865000 1197300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06209e+03 1.19148e+04 1.92087e+01 4.78078e+01 -8.94419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39941e+04 -1.50458e+04 -1.23438e+05 3.10247e+04 -9.24131e+04 Temperature Pressure (bar) Constr. rmsd 3.03859e+02 -2.04153e+01 2.07874e-04 DD step 59869999 load imb.: force 22.7% Step Time Lambda 59870000 1197400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92285e+03 1.17967e+04 2.22525e+01 6.69303e+01 -8.91234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30969e+04 -1.49218e+04 -1.22333e+05 3.03702e+04 -9.19632e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 -4.84801e+01 1.93812e-04 DD step 59874999 load imb.: force 21.4% Step Time Lambda 59875000 1197500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07745e+03 1.18960e+04 2.39780e+01 6.25286e+01 -8.94788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34289e+04 -1.48276e+04 -1.22675e+05 3.08194e+04 -9.18560e+04 Temperature Pressure (bar) Constr. rmsd 3.01849e+02 1.12150e+02 2.09174e-04 DD step 59879999 load imb.: force 24.8% Step Time Lambda 59880000 1197600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02057e+03 1.17735e+04 3.65523e+01 5.49189e+01 -8.98433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41809e+04 -1.50286e+04 -1.24167e+05 3.09784e+04 -9.31889e+04 Temperature Pressure (bar) Constr. rmsd 3.03406e+02 -4.15894e+01 1.85837e-04 Writing checkpoint, step 59880130 at Thu Apr 2 13:40:04 2015 DD step 59884999 load imb.: force 21.4% Step Time Lambda 59885000 1197700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26548e+03 1.19330e+04 2.19643e+01 5.31538e+01 -8.95338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40142e+04 -1.51075e+04 -1.23382e+05 3.08818e+04 -9.25001e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 -6.82411e+01 1.98493e-04 DD step 59889999 load imb.: force 23.5% Step Time Lambda 59890000 1197800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99166e+03 1.20072e+04 1.54778e+01 5.94986e+01 -9.00101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36195e+04 -1.50634e+04 -1.23619e+05 3.08526e+04 -9.27665e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 -2.36411e+01 2.01104e-04 DD step 59894999 load imb.: force 29.1% Step Time Lambda 59895000 1197900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17904e+03 1.19844e+04 2.29944e+01 5.93556e+01 -8.91356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.51542e+04 -1.23700e+05 3.05395e+04 -9.31600e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 -2.81256e+01 1.98798e-04 DD step 59899999 load imb.: force 24.8% Step Time Lambda 59900000 1198000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91482e+03 1.18865e+04 1.61324e+01 4.48856e+01 -8.88824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41569e+04 -1.48989e+04 -1.23076e+05 3.11077e+04 -9.19682e+04 Temperature Pressure (bar) Constr. rmsd 3.04672e+02 1.61522e+02 2.03485e-04 DD step 59904999 load imb.: force 23.0% Step Time Lambda 59905000 1198100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10793e+03 1.17681e+04 3.59235e+01 5.35888e+01 -8.99377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35495e+04 -1.50907e+04 -1.23612e+05 3.06948e+04 -9.29175e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 1.98778e+01 1.96783e-04 DD step 59909999 load imb.: force 19.9% Step Time Lambda 59910000 1198200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96358e+03 1.16810e+04 1.46455e+01 7.17029e+01 -8.93190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38588e+04 -1.48368e+04 -1.23284e+05 3.07839e+04 -9.24998e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 -1.20789e+02 1.94631e-04 DD step 59914999 load imb.: force 25.7% Step Time Lambda 59915000 1198300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10621e+03 1.17857e+04 2.71349e+01 8.20060e+01 -8.97760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37531e+04 -1.49168e+04 -1.23445e+05 3.02900e+04 -9.31547e+04 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 1.33205e+01 1.92908e-04 DD step 59919999 load imb.: force 22.0% Step Time Lambda 59920000 1198400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26612e+03 1.17917e+04 2.14074e+01 5.69835e+01 -8.93922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40688e+04 -1.51989e+04 -1.23524e+05 3.03870e+04 -9.31367e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 -1.15422e+02 1.91325e-04 DD step 59924999 load imb.: force 22.5% Step Time Lambda 59925000 1198500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94460e+03 1.20535e+04 1.13772e+01 6.10329e+01 -8.88349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36459e+04 -1.49769e+04 -1.22387e+05 3.06068e+04 -9.17804e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 1.11817e+01 1.97285e-04 DD step 59929999 load imb.: force 21.9% Step Time Lambda 59930000 1198600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92709e+03 1.19361e+04 1.95227e+01 5.06055e+01 -8.87376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41223e+04 -1.49911e+04 -1.22918e+05 3.04660e+04 -9.24517e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 -5.19188e+01 2.00446e-04 DD step 59934999 load imb.: force 23.5% Step Time Lambda 59935000 1198700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01178e+03 1.19349e+04 1.99757e+01 6.64198e+01 -8.89937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33631e+04 -1.50221e+04 -1.22346e+05 3.07876e+04 -9.15582e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 -2.97888e+01 1.95364e-04 DD step 59939999 load imb.: force 23.6% Step Time Lambda 59940000 1198800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11812e+03 1.19769e+04 1.71176e+01 6.49506e+01 -8.95573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39918e+04 -1.49786e+04 -1.23351e+05 3.10919e+04 -9.22587e+04 Temperature Pressure (bar) Constr. rmsd 3.04518e+02 7.31355e+01 2.10099e-04 DD step 59944999 load imb.: force 23.0% Step Time Lambda 59945000 1198900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92303e+03 1.18700e+04 2.16360e+01 5.00119e+01 -8.92574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41248e+04 -1.50211e+04 -1.23539e+05 3.07388e+04 -9.27999e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 8.98886e+01 1.83326e-04 DD step 59949999 load imb.: force 21.1% Step Time Lambda 59950000 1199000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01297e+03 1.18832e+04 1.76586e+01 6.37909e+01 -8.93928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33012e+04 -1.48748e+04 -1.22591e+05 3.02969e+04 -9.22943e+04 Temperature Pressure (bar) Constr. rmsd 2.96731e+02 -4.97595e+01 1.99395e-04 DD step 59954999 load imb.: force 24.3% Step Time Lambda 59955000 1199100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08827e+03 1.19252e+04 1.75119e+01 6.85141e+01 -8.89024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42931e+04 -1.50739e+04 -1.23170e+05 3.06604e+04 -9.25094e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 6.29681e+01 1.97568e-04 DD step 59959999 load imb.: force 25.6% Step Time Lambda 59960000 1199200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08785e+03 1.18671e+04 1.93895e+01 4.76036e+01 -8.95905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35729e+04 -1.50199e+04 -1.23161e+05 3.04045e+04 -9.27569e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 -5.41417e+01 1.90390e-04 DD step 59964999 load imb.: force 21.3% Step Time Lambda 59965000 1199300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05988e+03 1.19290e+04 1.35910e+01 4.86553e+01 -8.93578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37604e+04 -1.50426e+04 -1.23110e+05 3.01609e+04 -9.29488e+04 Temperature Pressure (bar) Constr. rmsd 2.95399e+02 -2.48790e+01 1.87815e-04 DD step 59969999 load imb.: force 21.9% Step Time Lambda 59970000 1199400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19285e+03 1.17987e+04 2.03537e+01 7.05578e+01 -8.88690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40825e+04 -1.50615e+04 -1.22931e+05 3.06466e+04 -9.22840e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 3.83441e+01 2.08128e-04 DD step 59974999 load imb.: force 25.0% Step Time Lambda 59975000 1199500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04048e+03 1.18310e+04 2.32935e+01 6.40855e+01 -8.95707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37260e+04 -1.48268e+04 -1.23165e+05 3.08493e+04 -9.23152e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 6.81765e+01 1.91761e-04 DD step 59979999 load imb.: force 21.5% Step Time Lambda 59980000 1199600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98196e+03 1.18987e+04 1.74130e+01 5.44313e+01 -8.91733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41533e+04 -1.50353e+04 -1.23409e+05 3.03393e+04 -9.30700e+04 Temperature Pressure (bar) Constr. rmsd 2.97146e+02 4.73891e+01 1.98133e-04 DD step 59984999 load imb.: force 24.2% Step Time Lambda 59985000 1199700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97875e+03 1.19503e+04 1.47781e+01 5.74606e+01 -8.94091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42799e+04 -1.50332e+04 -1.23721e+05 3.04047e+04 -9.33162e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 4.13775e+01 1.94886e-04 DD step 59989999 load imb.: force 24.3% Step Time Lambda 59990000 1199800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92473e+03 1.21938e+04 1.81809e+01 7.33879e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44326e+04 -1.51068e+04 -1.23689e+05 3.11390e+04 -9.25501e+04 Temperature Pressure (bar) Constr. rmsd 3.04978e+02 9.29524e+01 1.97299e-04 DD step 59994999 load imb.: force 27.3% Step Time Lambda 59995000 1199900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89290e+03 1.18434e+04 1.85548e+01 4.31568e+01 -8.94619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32507e+04 -1.48466e+04 -1.22761e+05 3.06119e+04 -9.21494e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 5.60500e+00 1.97876e-04 DD step 59999999 load imb.: force 23.7% Step Time Lambda 60000000 1200000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90632e+03 1.20423e+04 2.31221e+01 5.71012e+01 -8.91963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42934e+04 -1.51358e+04 -1.23597e+05 3.07946e+04 -9.28020e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 -3.27993e+01 2.00952e-04 DD step 60004999 load imb.: force 24.4% Step Time Lambda 60005000 1200100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94477e+03 1.17100e+04 1.21489e+01 4.99932e+01 -8.95953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37244e+04 -1.49857e+04 -1.23588e+05 3.04333e+04 -9.31552e+04 Temperature Pressure (bar) Constr. rmsd 2.98067e+02 1.06879e+01 1.96918e-04 DD step 60009999 load imb.: force 24.8% Step Time Lambda 60010000 1200200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01638e+03 1.18569e+04 1.50759e+01 7.05216e+01 -8.93229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34464e+04 -1.50302e+04 -1.22841e+05 3.12019e+04 -9.16387e+04 Temperature Pressure (bar) Constr. rmsd 3.05595e+02 -8.98006e+01 1.98362e-04 DD step 60014999 load imb.: force 21.9% Step Time Lambda 60015000 1200300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02682e+03 1.17918e+04 2.90330e+01 6.48197e+01 -8.94117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39616e+04 -1.49700e+04 -1.23431e+05 3.04587e+04 -9.29722e+04 Temperature Pressure (bar) Constr. rmsd 2.98316e+02 -2.72373e+01 1.92538e-04 DD step 60019999 load imb.: force 20.0% Step Time Lambda 60020000 1200400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13380e+03 1.19316e+04 1.35592e+01 4.73274e+01 -8.86206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42606e+04 -1.51391e+04 -1.22894e+05 3.05716e+04 -9.23225e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 -6.19069e+01 1.98611e-04 DD step 60024999 load imb.: force 24.0% Step Time Lambda 60025000 1200500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16739e+03 1.19058e+04 1.44298e+01 6.03052e+01 -8.94459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39799e+04 -1.51140e+04 -1.23392e+05 3.07598e+04 -9.26321e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 3.29699e+01 1.96749e-04 DD step 60029999 load imb.: force 25.5% Step Time Lambda 60030000 1200600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05032e+03 1.19145e+04 1.09439e+01 5.62910e+01 -8.95017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39744e+04 -1.50538e+04 -1.23498e+05 3.08094e+04 -9.26884e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 -1.39415e+02 1.96490e-04 DD step 60034999 load imb.: force 22.1% Step Time Lambda 60035000 1200700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07379e+03 1.17796e+04 1.29522e+01 9.57737e+01 -8.91578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38434e+04 -1.48605e+04 -1.22900e+05 3.03419e+04 -9.25576e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 2.34390e+01 2.07624e-04 DD step 60039999 load imb.: force 23.3% Step Time Lambda 60040000 1200800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18841e+03 1.20390e+04 1.75362e+01 5.97878e+01 -8.88698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45702e+04 -1.50618e+04 -1.23197e+05 3.05344e+04 -9.26625e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 5.38283e+01 2.00150e-04 DD step 60044999 load imb.: force 24.6% Step Time Lambda 60045000 1200900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98175e+03 1.18987e+04 1.52603e+01 6.85382e+01 -8.89671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35756e+04 -1.50266e+04 -1.22605e+05 3.09043e+04 -9.17007e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 -6.15560e+01 1.99797e-04 DD step 60049999 load imb.: force 21.6% Step Time Lambda 60050000 1201000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04784e+03 1.18493e+04 2.03160e+01 8.84885e+01 -8.92001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40877e+04 -1.50460e+04 -1.23328e+05 3.08081e+04 -9.25198e+04 Temperature Pressure (bar) Constr. rmsd 3.01738e+02 6.68739e+00 1.95209e-04 DD step 60054999 load imb.: force 27.1% Step Time Lambda 60055000 1201100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02501e+03 1.16668e+04 1.45802e+01 4.92211e+01 -8.94495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39020e+04 -1.49770e+04 -1.23573e+05 3.06557e+04 -9.29171e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 -3.98052e+01 2.02441e-04 DD step 60059999 load imb.: force 23.7% Step Time Lambda 60060000 1201200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93546e+03 1.18882e+04 2.48492e+01 8.06626e+01 -8.92527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37905e+04 -1.50922e+04 -1.23206e+05 3.04177e+04 -9.27886e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 -1.29348e+02 1.99926e-04 DD step 60064999 load imb.: force 22.3% Step Time Lambda 60065000 1201300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03617e+03 1.17169e+04 1.26965e+01 6.88380e+01 -8.95577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32779e+04 -1.48563e+04 -1.22857e+05 3.09326e+04 -9.19247e+04 Temperature Pressure (bar) Constr. rmsd 3.02958e+02 -1.15289e+01 1.95109e-04 DD step 60069999 load imb.: force 20.9% Step Time Lambda 60070000 1201400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92549e+03 1.21244e+04 1.92950e+01 6.48248e+01 -8.90388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44240e+04 -1.50907e+04 -1.23420e+05 3.05275e+04 -9.28920e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 -6.15439e+01 1.93886e-04 DD step 60074999 load imb.: force 22.3% Step Time Lambda 60075000 1201500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02993e+03 1.19032e+04 2.23231e+01 7.88123e+01 -8.87181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.50728e+04 -1.22496e+05 3.08900e+04 -9.16055e+04 Temperature Pressure (bar) Constr. rmsd 3.02540e+02 -4.93519e+01 1.97983e-04 DD step 60079999 load imb.: force 23.5% Step Time Lambda 60080000 1201600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22359e+03 1.18594e+04 8.80752e+00 7.25963e+01 -8.88241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40069e+04 -1.51198e+04 -1.22786e+05 3.08053e+04 -9.19812e+04 Temperature Pressure (bar) Constr. rmsd 3.01710e+02 4.86260e+01 1.88493e-04 DD step 60084999 load imb.: force 23.2% Step Time Lambda 60085000 1201700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17928e+03 1.18387e+04 1.22156e+01 5.54836e+01 -8.94561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43765e+04 -1.51425e+04 -1.23889e+05 3.08264e+04 -9.30630e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 1.47729e+01 2.00957e-04 DD step 60089999 load imb.: force 26.0% Step Time Lambda 60090000 1201800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00954e+03 1.18646e+04 8.80090e+00 5.06193e+01 -8.90750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39061e+04 -1.50416e+04 -1.23089e+05 2.99989e+04 -9.30901e+04 Temperature Pressure (bar) Constr. rmsd 2.93813e+02 -2.39318e+01 1.84296e-04 DD step 60094999 load imb.: force 22.1% Step Time Lambda 60095000 1201900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07491e+03 1.19917e+04 1.17595e+01 5.31933e+01 -8.94916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40006e+04 -1.51665e+04 -1.23527e+05 3.10000e+04 -9.25272e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 -1.07179e+01 1.97403e-04 DD step 60099999 load imb.: force 22.8% Step Time Lambda 60100000 1202000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11005e+03 1.18626e+04 7.32000e+00 5.59447e+01 -8.93665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38304e+04 -1.49575e+04 -1.23118e+05 3.06919e+04 -9.24265e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 -5.53438e+01 1.93238e-04 DD step 60104999 load imb.: force 24.4% Step Time Lambda 60105000 1202100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97696e+03 1.18922e+04 1.76451e+01 5.29583e+01 -9.01286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33616e+04 -1.50083e+04 -1.23559e+05 3.09229e+04 -9.26358e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -8.73810e+01 1.96996e-04 DD step 60109999 load imb.: force 21.9% Step Time Lambda 60110000 1202200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01019e+03 1.17046e+04 1.57482e+01 5.03793e+01 -8.95480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38325e+04 -1.48168e+04 -1.23416e+05 3.04611e+04 -9.29553e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -9.64212e+00 1.95255e-04 DD step 60114999 load imb.: force 22.3% Step Time Lambda 60115000 1202300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19136e+03 1.20718e+04 8.31377e+00 4.34004e+01 -8.95629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40716e+04 -1.51894e+04 -1.23509e+05 3.09294e+04 -9.25797e+04 Temperature Pressure (bar) Constr. rmsd 3.02926e+02 -8.44028e+01 1.90614e-04 DD step 60119999 load imb.: force 22.3% Step Time Lambda 60120000 1202400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16036e+03 1.18397e+04 3.89428e+01 6.02705e+01 -8.86370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36920e+04 -1.50011e+04 -1.22231e+05 3.07386e+04 -9.14921e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 5.28916e+01 1.97736e-04 DD step 60124999 load imb.: force 26.3% Step Time Lambda 60125000 1202500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14543e+03 1.16729e+04 1.11400e+01 7.12098e+01 -8.91988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32964e+04 -1.48491e+04 -1.22444e+05 3.07787e+04 -9.16650e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 5.47818e+01 1.90415e-04 DD step 60129999 load imb.: force 25.0% Step Time Lambda 60130000 1202600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10526e+03 1.18100e+04 2.05816e+01 6.53727e+01 -8.92280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43484e+04 -1.49886e+04 -1.23564e+05 3.05512e+04 -9.30126e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 1.22066e+02 1.97388e-04 DD step 60134999 load imb.: force 26.5% Step Time Lambda 60135000 1202700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01701e+03 1.16434e+04 1.60415e+01 4.66858e+01 -8.90661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36868e+04 -1.49960e+04 -1.23026e+05 3.03623e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 2.97371e+02 7.12972e+01 1.95770e-04 DD step 60139999 load imb.: force 22.7% Step Time Lambda 60140000 1202800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84996e+03 1.19907e+04 2.39329e+01 8.03301e+01 -8.88444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.50267e+04 -1.23360e+05 3.07676e+04 -9.25919e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 4.95947e+01 1.97255e-04 DD step 60144999 load imb.: force 23.8% Step Time Lambda 60145000 1202900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09426e+03 1.20079e+04 1.89373e+01 4.77869e+01 -8.92472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37688e+04 -1.49880e+04 -1.22835e+05 3.07194e+04 -9.21156e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 2.31765e+01 2.00395e-04 DD step 60149999 load imb.: force 21.8% Step Time Lambda 60150000 1203000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13996e+03 1.19831e+04 1.11657e+01 7.42547e+01 -8.91522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37920e+04 -1.50491e+04 -1.22785e+05 3.10511e+04 -9.17337e+04 Temperature Pressure (bar) Constr. rmsd 3.04117e+02 6.16074e+01 2.02944e-04 DD step 60154999 load imb.: force 24.5% Step Time Lambda 60155000 1203100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91262e+03 1.19163e+04 1.18950e+01 5.41669e+01 -8.94652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37084e+04 -1.50355e+04 -1.23314e+05 3.03505e+04 -9.29638e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 -3.85585e+01 1.94693e-04 DD step 60159999 load imb.: force 23.5% Step Time Lambda 60160000 1203200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34605e+03 1.20210e+04 2.48429e+01 7.16764e+01 -8.97612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42922e+04 -1.52227e+04 -1.23813e+05 3.05248e+04 -9.32878e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -9.62770e+01 2.00737e-04 DD step 60164999 load imb.: force 23.5% Step Time Lambda 60165000 1203300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22734e+03 1.19800e+04 2.37663e+01 5.82265e+01 -8.90009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42025e+04 -1.51727e+04 -1.23087e+05 3.10111e+04 -9.20757e+04 Temperature Pressure (bar) Constr. rmsd 3.03726e+02 7.18456e+01 2.06232e-04 DD step 60169999 load imb.: force 21.5% Step Time Lambda 60170000 1203400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00776e+03 1.20278e+04 2.41306e+01 3.94196e+01 -8.90198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39095e+04 -1.49931e+04 -1.22823e+05 3.04885e+04 -9.23349e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 -1.73921e+01 1.92549e-04 DD step 60174999 load imb.: force 23.6% Step Time Lambda 60175000 1203500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99374e+03 1.19597e+04 1.59390e+01 4.92531e+01 -8.95009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41687e+04 -1.51387e+04 -1.23790e+05 3.09553e+04 -9.28344e+04 Temperature Pressure (bar) Constr. rmsd 3.03180e+02 1.66417e+01 1.98219e-04 DD step 60179999 load imb.: force 23.2% Step Time Lambda 60180000 1203600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99425e+03 1.19004e+04 2.08222e+01 5.82817e+01 -8.95030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39953e+04 -1.50529e+04 -1.23577e+05 3.03388e+04 -9.32386e+04 Temperature Pressure (bar) Constr. rmsd 2.97142e+02 -1.18553e+01 1.91591e-04 DD step 60184999 load imb.: force 22.2% Step Time Lambda 60185000 1203700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97922e+03 1.19425e+04 2.75506e+01 6.11064e+01 -8.90101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34129e+04 -1.48989e+04 -1.22311e+05 3.06874e+04 -9.16241e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 -3.42570e+01 2.12575e-04 DD step 60189999 load imb.: force 21.0% Step Time Lambda 60190000 1203800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91534e+03 1.18293e+04 8.51138e+00 6.11262e+01 -8.92627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43627e+04 -1.50023e+04 -1.23813e+05 3.01555e+04 -9.36579e+04 Temperature Pressure (bar) Constr. rmsd 2.95346e+02 7.02692e+01 1.96428e-04 DD step 60194999 load imb.: force 20.9% Step Time Lambda 60195000 1203900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01151e+03 1.17932e+04 1.02272e+01 8.24311e+01 -8.89216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36725e+04 -1.48633e+04 -1.22560e+05 3.08804e+04 -9.16795e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 -4.90294e+01 2.00120e-04 DD step 60199999 load imb.: force 20.2% Step Time Lambda 60200000 1204000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31278e+03 1.18644e+04 1.33486e+01 6.06816e+01 -8.92773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40415e+04 -1.51630e+04 -1.23231e+05 3.12241e+04 -9.20066e+04 Temperature Pressure (bar) Constr. rmsd 3.05812e+02 5.71939e+01 1.96137e-04 DD step 60204999 load imb.: force 24.1% Step Time Lambda 60205000 1204100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80366e+03 1.18826e+04 9.71109e+00 6.87542e+01 -8.94318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40198e+04 -1.49315e+04 -1.23618e+05 3.09144e+04 -9.27039e+04 Temperature Pressure (bar) Constr. rmsd 3.02779e+02 1.78172e+01 1.98828e-04 DD step 60209999 load imb.: force 20.0% Step Time Lambda 60210000 1204200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76426e+03 1.17292e+04 1.02390e+01 8.98562e+01 -8.96985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39027e+04 -1.49385e+04 -1.23946e+05 3.06979e+04 -9.32484e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -3.27335e+01 2.02199e-04 DD step 60214999 load imb.: force 20.3% Step Time Lambda 60215000 1204300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15460e+03 1.18740e+04 6.19012e+00 8.71705e+01 -8.96969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35186e+04 -1.50775e+04 -1.23171e+05 3.04313e+04 -9.27397e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 -1.23192e+01 1.89661e-04 DD step 60219999 load imb.: force 22.8% Step Time Lambda 60220000 1204400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03757e+03 1.19577e+04 1.39751e+01 5.90251e+01 -8.92470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37703e+04 -1.50262e+04 -1.22975e+05 3.11112e+04 -9.18640e+04 Temperature Pressure (bar) Constr. rmsd 3.04707e+02 -1.76624e+01 1.96058e-04 DD step 60224999 load imb.: force 21.4% Step Time Lambda 60225000 1204500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11534e+03 1.19830e+04 2.83220e+01 5.71648e+01 -8.91808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43930e+04 -1.50705e+04 -1.23461e+05 3.10591e+04 -9.24015e+04 Temperature Pressure (bar) Constr. rmsd 3.04196e+02 -6.02292e+00 2.16105e-04 DD step 60229999 load imb.: force 21.2% Step Time Lambda 60230000 1204600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11000e+03 1.20022e+04 2.26019e+01 6.93787e+01 -8.92179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41697e+04 -1.49392e+04 -1.23123e+05 3.07284e+04 -9.23942e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 1.14288e+02 2.04103e-04 DD step 60234999 load imb.: force 22.1% Step Time Lambda 60235000 1204700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97112e+03 1.17277e+04 2.12575e+01 6.95567e+01 -8.99019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33957e+04 -1.47489e+04 -1.23257e+05 3.05934e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -1.22769e+02 2.04546e-04 DD step 60239999 load imb.: force 20.8% Step Time Lambda 60240000 1204800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14490e+03 1.19431e+04 2.52513e+01 5.59976e+01 -8.92870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44485e+04 -1.49543e+04 -1.23521e+05 3.05724e+04 -9.29481e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 8.49056e+01 1.86042e-04 DD step 60244999 load imb.: force 23.0% Step Time Lambda 60245000 1204900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00575e+03 1.18340e+04 3.60515e+01 8.00428e+01 -8.95477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30371e+04 -1.50676e+04 -1.22697e+05 3.05973e+04 -9.20993e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 -3.86815e+01 1.87881e-04 DD step 60249999 load imb.: force 24.2% Step Time Lambda 60250000 1205000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13214e+03 1.17557e+04 2.06815e+01 6.64036e+01 -8.95751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37396e+04 -1.49933e+04 -1.23333e+05 3.12344e+04 -9.20987e+04 Temperature Pressure (bar) Constr. rmsd 3.05913e+02 7.10258e+00 1.94827e-04 DD step 60254999 load imb.: force 19.8% Step Time Lambda 60255000 1205100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05515e+03 1.16892e+04 2.00252e+01 5.76921e+01 -8.93501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32880e+04 -1.49284e+04 -1.22744e+05 3.09273e+04 -9.18171e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 2.12275e+01 2.07448e-04 DD step 60259999 load imb.: force 20.9% Step Time Lambda 60260000 1205200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97072e+03 1.19168e+04 1.73892e+01 6.94306e+01 -8.91701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38218e+04 -1.49224e+04 -1.22940e+05 3.04460e+04 -9.24939e+04 Temperature Pressure (bar) Constr. rmsd 2.98192e+02 7.88192e+00 1.93122e-04 DD step 60264999 load imb.: force 23.3% Step Time Lambda 60265000 1205300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77303e+03 1.16837e+04 2.30575e+01 6.27014e+01 -8.91105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38501e+04 -1.49196e+04 -1.23338e+05 3.03933e+04 -9.29444e+04 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 8.62228e+00 1.98084e-04 DD step 60269999 load imb.: force 20.7% Step Time Lambda 60270000 1205400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80576e+03 1.19221e+04 1.60966e+01 4.90551e+01 -8.93806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33360e+04 -1.48005e+04 -1.22724e+05 3.08849e+04 -9.18392e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 2.34864e+01 2.07592e-04 DD step 60274999 load imb.: force 22.1% Step Time Lambda 60275000 1205500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.19528e+04 1.82546e+01 4.83893e+01 -8.93522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40270e+04 -1.51382e+04 -1.23396e+05 3.06169e+04 -9.27795e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 -2.70951e+01 1.99721e-04 DD step 60279999 load imb.: force 27.3% Step Time Lambda 60280000 1205600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99683e+03 1.17420e+04 1.57559e+01 5.89110e+01 -8.90637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37119e+04 -1.49637e+04 -1.22926e+05 3.04517e+04 -9.24741e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -6.39155e+01 1.79933e-04 DD step 60284999 load imb.: force 24.8% Step Time Lambda 60285000 1205700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08001e+03 1.18691e+04 1.77690e+01 6.35016e+01 -8.97906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41204e+04 -1.50330e+04 -1.23914e+05 3.06997e+04 -9.32140e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 -5.44181e+01 1.97378e-04 DD step 60289999 load imb.: force 24.6% Step Time Lambda 60290000 1205800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98002e+03 1.19237e+04 2.96481e+01 8.98898e+01 -8.93384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39027e+04 -1.50034e+04 -1.23221e+05 3.05978e+04 -9.26235e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 4.53452e+01 1.91715e-04 DD step 60294999 load imb.: force 21.5% Step Time Lambda 60295000 1205900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23215e+03 1.18667e+04 2.50218e+01 5.49924e+01 -8.97232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39052e+04 -1.50914e+04 -1.23541e+05 3.09127e+04 -9.26282e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 4.53493e+00 2.05640e-04 DD step 60299999 load imb.: force 24.1% Step Time Lambda 60300000 1206000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80240e+03 1.18894e+04 2.16752e+01 4.69719e+01 -8.87713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40656e+04 -1.50058e+04 -1.23082e+05 3.07664e+04 -9.23159e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 1.93399e+01 2.09975e-04 DD step 60304999 load imb.: force 23.3% Step Time Lambda 60305000 1206100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28592e+03 1.19508e+04 1.50368e+01 1.06908e+02 -8.93779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38151e+04 -1.50914e+04 -1.22926e+05 3.05276e+04 -9.23982e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 -5.50677e+01 1.90236e-04 DD step 60309999 load imb.: force 25.6% Step Time Lambda 60310000 1206200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20961e+03 1.19222e+04 1.63182e+01 5.42071e+01 -8.87700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40762e+04 -1.50546e+04 -1.22698e+05 3.09151e+04 -9.17833e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 -1.06648e+02 1.84527e-04 DD step 60314999 load imb.: force 22.7% Step Time Lambda 60315000 1206300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86055e+03 1.19388e+04 2.03619e+01 8.88022e+01 -8.86545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39799e+04 -1.50306e+04 -1.22756e+05 3.04826e+04 -9.22739e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 -3.94071e+01 1.77319e-04 DD step 60319999 load imb.: force 24.2% Step Time Lambda 60320000 1206400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97020e+03 1.18667e+04 1.25137e+01 4.69004e+01 -8.90665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42139e+04 -1.48809e+04 -1.23265e+05 3.01733e+04 -9.30916e+04 Temperature Pressure (bar) Constr. rmsd 2.95521e+02 3.12098e+01 1.90608e-04 DD step 60324999 load imb.: force 23.3% Step Time Lambda 60325000 1206500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21764e+03 1.17679e+04 1.97047e+01 4.83708e+01 -8.99575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33096e+04 -1.49649e+04 -1.23178e+05 3.07643e+04 -9.24140e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 -6.47869e+01 1.99860e-04 DD step 60329999 load imb.: force 24.3% Step Time Lambda 60330000 1206600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14471e+03 1.17308e+04 2.37327e+01 7.31150e+01 -9.00212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36941e+04 -1.48925e+04 -1.23635e+05 3.13239e+04 -9.23114e+04 Temperature Pressure (bar) Constr. rmsd 3.06790e+02 8.50154e+00 2.00546e-04 DD step 60334999 load imb.: force 21.6% Step Time Lambda 60335000 1206700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03888e+03 1.18235e+04 1.34232e+01 8.06473e+01 -8.93032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39394e+04 -1.49504e+04 -1.23236e+05 3.06140e+04 -9.26225e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 -5.97587e+01 2.03763e-04 DD step 60339999 load imb.: force 23.2% Step Time Lambda 60340000 1206800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09931e+03 1.20136e+04 4.57445e+01 6.74337e+01 -8.94221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41823e+04 -1.49847e+04 -1.23363e+05 3.04427e+04 -9.29203e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 1.17007e+02 1.89582e-04 Writing checkpoint, step 60344535 at Thu Apr 2 13:55:04 2015 DD step 60344999 load imb.: force 21.4% Step Time Lambda 60345000 1206900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85454e+03 1.17806e+04 3.05838e+01 4.53524e+01 -8.89068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43244e+04 -1.49561e+04 -1.23476e+05 3.06455e+04 -9.28307e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 7.42961e+01 1.93201e-04 DD step 60349999 load imb.: force 23.5% Step Time Lambda 60350000 1207000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97029e+03 1.21955e+04 2.33898e+01 7.72624e+01 -8.90070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44387e+04 -1.52708e+04 -1.23450e+05 3.09048e+04 -9.25453e+04 Temperature Pressure (bar) Constr. rmsd 3.02685e+02 1.53328e+01 2.07354e-04 DD step 60354999 load imb.: force 24.2% Step Time Lambda 60355000 1207100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98841e+03 1.20594e+04 2.37514e+01 3.72500e+01 -8.88309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46366e+04 -1.50379e+04 -1.23397e+05 3.05105e+04 -9.28861e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 3.78097e+01 1.98031e-04 DD step 60359999 load imb.: force 23.2% Step Time Lambda 60360000 1207200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05048e+03 1.19738e+04 2.43585e+01 4.54500e+01 -8.92215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39437e+04 -1.50531e+04 -1.23124e+05 3.02862e+04 -9.28381e+04 Temperature Pressure (bar) Constr. rmsd 2.96626e+02 -4.36335e+01 2.00744e-04 DD step 60364999 load imb.: force 21.4% Step Time Lambda 60365000 1207300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37421e+03 1.18017e+04 1.45419e+01 5.21924e+01 -8.94113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36671e+04 -1.51068e+04 -1.22942e+05 3.08533e+04 -9.20891e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 1.93079e+01 1.92070e-04 DD step 60369999 load imb.: force 21.3% Step Time Lambda 60370000 1207400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90522e+03 1.20147e+04 9.39020e+00 5.00675e+01 -8.88777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38766e+04 -1.49071e+04 -1.22682e+05 3.07185e+04 -9.19636e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -5.69102e+00 2.02979e-04 DD step 60374999 load imb.: force 19.7% Step Time Lambda 60375000 1207500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04828e+03 1.18037e+04 2.02778e+01 5.50579e+01 -8.89084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41942e+04 -1.50460e+04 -1.23221e+05 3.05051e+04 -9.27162e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 -4.67104e+01 1.97502e-04 DD step 60379999 load imb.: force 25.4% Step Time Lambda 60380000 1207600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88915e+03 1.17999e+04 2.76065e+01 5.85510e+01 -8.90857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36431e+04 -1.48649e+04 -1.22818e+05 3.02578e+04 -9.25607e+04 Temperature Pressure (bar) Constr. rmsd 2.96348e+02 -3.70341e+00 1.92746e-04 DD step 60384999 load imb.: force 22.4% Step Time Lambda 60385000 1207700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01618e+03 1.17435e+04 2.69984e+01 6.42757e+01 -8.90830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36730e+04 -1.50151e+04 -1.22920e+05 3.06639e+04 -9.22563e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -5.83675e+01 1.99619e-04 DD step 60389999 load imb.: force 24.5% Step Time Lambda 60390000 1207800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86679e+03 1.19465e+04 2.02680e+01 4.15832e+01 -8.89156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41950e+04 -1.50199e+04 -1.23255e+05 3.04694e+04 -9.27860e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 -5.97254e+01 2.13138e-04 DD step 60394999 load imb.: force 21.5% Step Time Lambda 60395000 1207900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98986e+03 1.17719e+04 1.39094e+01 5.47180e+01 -8.89635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38693e+04 -1.48428e+04 -1.22845e+05 3.08699e+04 -9.19752e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 -3.09722e+01 1.91221e-04 DD step 60399999 load imb.: force 28.3% Step Time Lambda 60400000 1208000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92621e+03 1.20059e+04 1.67072e+01 4.67498e+01 -8.97350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44056e+04 -1.49559e+04 -1.24101e+05 3.06769e+04 -9.34240e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 -1.41307e+01 1.88582e-04 DD step 60404999 load imb.: force 23.5% Step Time Lambda 60405000 1208100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90109e+03 1.19610e+04 2.38430e+01 5.60389e+01 -8.92675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41510e+04 -1.49367e+04 -1.23413e+05 3.06912e+04 -9.27220e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 -9.94567e+01 1.95866e-04 DD step 60409999 load imb.: force 23.1% Step Time Lambda 60410000 1208200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02870e+03 1.19124e+04 2.44896e+01 5.99181e+01 -8.92162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.50373e+04 -1.23294e+05 3.09336e+04 -9.23602e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 2.01671e+01 1.92118e-04 DD step 60414999 load imb.: force 22.3% Step Time Lambda 60415000 1208300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00287e+03 1.17211e+04 9.94141e+00 6.36566e+01 -8.97972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34193e+04 -1.49289e+04 -1.23348e+05 3.02509e+04 -9.30969e+04 Temperature Pressure (bar) Constr. rmsd 2.96280e+02 5.95260e+01 1.92130e-04 DD step 60419999 load imb.: force 23.5% Step Time Lambda 60420000 1208400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04482e+03 1.18187e+04 1.28000e+01 6.89528e+01 -8.93936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38134e+04 -1.51054e+04 -1.23367e+05 3.09782e+04 -9.23889e+04 Temperature Pressure (bar) Constr. rmsd 3.03404e+02 -3.34409e+01 2.07048e-04 DD step 60424999 load imb.: force 23.4% Step Time Lambda 60425000 1208500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93624e+03 1.19861e+04 7.17360e+00 4.69749e+01 -8.95181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39983e+04 -1.49144e+04 -1.23454e+05 3.07474e+04 -9.27068e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 1.65487e+01 1.98598e-04 DD step 60429999 load imb.: force 24.7% Step Time Lambda 60430000 1208600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15376e+03 1.18754e+04 2.21920e+01 4.77861e+01 -8.91509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41240e+04 -1.50673e+04 -1.23243e+05 3.07938e+04 -9.24492e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 -1.41698e+01 2.04919e-04 DD step 60434999 load imb.: force 20.9% Step Time Lambda 60435000 1208700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12348e+03 1.20784e+04 1.39784e+01 6.00108e+01 -8.92671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34206e+04 -1.50153e+04 -1.22427e+05 3.07910e+04 -9.16362e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 3.26817e+01 1.92858e-04 DD step 60439999 load imb.: force 22.1% Step Time Lambda 60440000 1208800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02852e+03 1.20016e+04 2.48186e+01 6.44483e+01 -8.91577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37652e+04 -1.50491e+04 -1.22853e+05 3.06984e+04 -9.21541e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 1.06367e+01 2.05380e-04 DD step 60444999 load imb.: force 25.6% Step Time Lambda 60445000 1208900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01168e+03 1.19665e+04 2.15473e+01 6.68571e+01 -8.90456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36272e+04 -1.49802e+04 -1.22586e+05 3.02901e+04 -9.22962e+04 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 1.09255e+01 2.01762e-04 DD step 60449999 load imb.: force 24.1% Step Time Lambda 60450000 1209000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20246e+03 1.19669e+04 2.71326e+01 6.74313e+01 -8.88492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48027e+04 -1.50515e+04 -1.23440e+05 3.04947e+04 -9.29449e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 5.77625e+01 1.95240e-04 DD step 60454999 load imb.: force 24.0% Step Time Lambda 60455000 1209100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23855e+03 1.18850e+04 2.41194e+01 7.19116e+01 -8.97057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40383e+04 -1.51233e+04 -1.23648e+05 3.05891e+04 -9.30586e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -2.43946e+01 1.96481e-04 DD step 60459999 load imb.: force 24.0% Step Time Lambda 60460000 1209200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18081e+03 1.17161e+04 1.69467e+01 6.87804e+01 -8.89300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37402e+04 -1.50161e+04 -1.22704e+05 3.08614e+04 -9.18422e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 -9.30695e+00 2.12337e-04 DD step 60464999 load imb.: force 23.4% Step Time Lambda 60465000 1209300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99443e+03 1.17882e+04 9.89432e+00 6.47297e+01 -8.90762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38827e+04 -1.48496e+04 -1.22951e+05 3.09822e+04 -9.19691e+04 Temperature Pressure (bar) Constr. rmsd 3.03443e+02 5.69939e+01 1.91497e-04 DD step 60469999 load imb.: force 22.8% Step Time Lambda 60470000 1209400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21978e+03 1.17333e+04 1.11024e+01 5.11154e+01 -8.91288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35248e+04 -1.49926e+04 -1.22631e+05 3.04858e+04 -9.21451e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 4.56991e+01 1.88223e-04 DD step 60474999 load imb.: force 26.0% Step Time Lambda 60475000 1209500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94755e+03 1.21167e+04 1.12037e+01 5.74356e+01 -8.92016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42157e+04 -1.50433e+04 -1.23328e+05 3.06989e+04 -9.26288e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 -5.05991e+01 2.00493e-04 DD step 60479999 load imb.: force 26.3% Step Time Lambda 60480000 1209600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17529e+03 1.19467e+04 1.66449e+01 7.46818e+01 -8.88668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35792e+04 -1.50528e+04 -1.22286e+05 3.03002e+04 -9.19854e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 1.26977e+01 1.95267e-04 DD step 60484999 load imb.: force 24.6% Step Time Lambda 60485000 1209700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16916e+03 1.20669e+04 2.45794e+01 4.00201e+01 -8.89409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38998e+04 -1.50639e+04 -1.22604e+05 3.10371e+04 -9.15669e+04 Temperature Pressure (bar) Constr. rmsd 3.03981e+02 -1.60032e+01 1.96997e-04 DD step 60489999 load imb.: force 25.7% Step Time Lambda 60490000 1209800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02830e+03 1.19836e+04 1.55080e+01 5.55216e+01 -8.95906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39900e+04 -1.49756e+04 -1.23473e+05 3.06529e+04 -9.28203e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 1.06954e+02 1.98026e-04 DD step 60494999 load imb.: force 24.2% Step Time Lambda 60495000 1209900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13145e+03 1.19087e+04 2.26564e+01 6.74238e+01 -8.89740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.50069e+04 -1.23096e+05 3.06133e+04 -9.24830e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 1.26028e+02 1.88372e-04 DD step 60499999 load imb.: force 21.8% Step Time Lambda 60500000 1210000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01647e+03 1.19787e+04 1.13724e+01 5.56397e+01 -8.90741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.50199e+04 -1.23023e+05 3.05273e+04 -9.24959e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -2.23699e+01 1.91983e-04 DD step 60504999 load imb.: force 22.2% Step Time Lambda 60505000 1210100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14179e+03 1.18749e+04 1.45881e+01 5.51016e+01 -8.97962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38170e+04 -1.49438e+04 -1.23471e+05 3.05775e+04 -9.28931e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 1.15958e+02 1.91520e-04 DD step 60509999 load imb.: force 22.3% Step Time Lambda 60510000 1210200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22613e+03 1.17116e+04 2.54972e+01 5.59360e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36886e+04 -1.50739e+04 -1.23029e+05 3.03867e+04 -9.26422e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 1.24845e+02 1.96669e-04 DD step 60514999 load imb.: force 25.6% Step Time Lambda 60515000 1210300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02831e+03 1.19160e+04 1.87763e+01 4.00005e+01 -8.97374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42412e+04 -1.51265e+04 -1.24102e+05 3.06449e+04 -9.34571e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 -5.86303e+01 1.86339e-04 DD step 60519999 load imb.: force 22.2% Step Time Lambda 60520000 1210400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99210e+03 1.20127e+04 1.70966e+01 6.47296e+01 -8.93619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41951e+04 -1.50319e+04 -1.23502e+05 3.07497e+04 -9.27525e+04 Temperature Pressure (bar) Constr. rmsd 3.01166e+02 -5.64995e+00 1.99717e-04 DD step 60524999 load imb.: force 21.0% Step Time Lambda 60525000 1210500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09340e+03 1.19091e+04 1.67812e+01 7.83320e+01 -8.89330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34435e+04 -1.49653e+04 -1.22244e+05 3.04970e+04 -9.17473e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 1.45309e+01 1.93029e-04 DD step 60529999 load imb.: force 23.6% Step Time Lambda 60530000 1210600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14912e+03 1.21106e+04 1.41378e+01 5.23756e+01 -8.98242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46498e+04 -1.52299e+04 -1.24378e+05 3.06658e+04 -9.37118e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 3.20404e+00 2.03161e-04 DD step 60534999 load imb.: force 23.4% Step Time Lambda 60535000 1210700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09378e+03 1.19747e+04 1.81759e+01 6.16309e+01 -8.89102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45261e+04 -1.51915e+04 -1.23479e+05 3.03128e+04 -9.31667e+04 Temperature Pressure (bar) Constr. rmsd 2.96887e+02 1.20986e+02 2.05550e-04 DD step 60539999 load imb.: force 22.1% Step Time Lambda 60540000 1210800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04233e+03 1.21006e+04 2.32700e+01 5.63366e+01 -8.91833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43291e+04 -1.51332e+04 -1.23423e+05 3.07957e+04 -9.26272e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 1.03802e+01 2.05551e-04 DD step 60544999 load imb.: force 25.2% Step Time Lambda 60545000 1210900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09489e+03 1.18871e+04 1.48457e+01 4.37291e+01 -8.92585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37941e+04 -1.49485e+04 -1.22961e+05 3.02392e+04 -9.27214e+04 Temperature Pressure (bar) Constr. rmsd 2.96166e+02 -1.06081e+02 1.88296e-04 DD step 60549999 load imb.: force 23.8% Step Time Lambda 60550000 1211000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04848e+03 1.19778e+04 1.93060e+01 6.20826e+01 -8.95383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38051e+04 -1.49933e+04 -1.23229e+05 3.04418e+04 -9.27872e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 -8.71782e+01 1.92606e-04 DD step 60554999 load imb.: force 19.8% Step Time Lambda 60555000 1211100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16397e+03 1.16141e+04 2.92943e+01 6.66393e+01 -8.95213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37661e+04 -1.50367e+04 -1.23450e+05 3.06419e+04 -9.28083e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -4.69539e+01 1.90314e-04 DD step 60559999 load imb.: force 25.4% Step Time Lambda 60560000 1211200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04642e+03 1.17706e+04 2.26884e+01 6.89572e+01 -8.98955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.26233e+04 -1.48876e+04 -1.22498e+05 3.09271e+04 -9.15706e+04 Temperature Pressure (bar) Constr. rmsd 3.02904e+02 -2.09297e+01 2.00590e-04 DD step 60564999 load imb.: force 23.6% Step Time Lambda 60565000 1211300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98901e+03 1.19928e+04 8.33087e+00 4.83120e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47363e+04 -1.50541e+04 -1.23870e+05 3.09933e+04 -9.28765e+04 Temperature Pressure (bar) Constr. rmsd 3.03552e+02 -2.18154e+01 2.04108e-04 DD step 60569999 load imb.: force 20.1% Step Time Lambda 60570000 1211400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09389e+03 1.17614e+04 2.60695e+01 7.59215e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38810e+04 -1.50918e+04 -1.23208e+05 3.09646e+04 -9.22432e+04 Temperature Pressure (bar) Constr. rmsd 3.03271e+02 -4.17747e+01 2.01427e-04 DD step 60574999 load imb.: force 22.7% Step Time Lambda 60575000 1211500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05652e+03 1.19516e+04 1.16821e+01 5.56343e+01 -8.98080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31492e+04 -1.49660e+04 -1.22848e+05 3.06148e+04 -9.22329e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 1.31509e+01 1.93100e-04 DD step 60579999 load imb.: force 26.7% Step Time Lambda 60580000 1211600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09722e+03 1.17337e+04 1.57540e+01 5.24099e+01 -8.94990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35692e+04 -1.48936e+04 -1.23063e+05 3.06396e+04 -9.24231e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 3.74362e+01 1.91656e-04 DD step 60584999 load imb.: force 21.5% Step Time Lambda 60585000 1211700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03997e+03 1.17698e+04 1.48611e+01 7.60547e+01 -8.89158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39823e+04 -1.49058e+04 -1.22903e+05 3.06758e+04 -9.22273e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 -2.27132e+01 2.03956e-04 DD step 60589999 load imb.: force 25.4% Step Time Lambda 60590000 1211800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02179e+03 1.18736e+04 2.16892e+01 5.93798e+01 -8.92177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39957e+04 -1.50083e+04 -1.23245e+05 3.04914e+04 -9.27539e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 7.07506e+01 1.95618e-04 DD step 60594999 load imb.: force 23.1% Step Time Lambda 60595000 1211900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96748e+03 1.18993e+04 1.07652e+01 5.22903e+01 -8.89886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40227e+04 -1.48880e+04 -1.22969e+05 3.04821e+04 -9.24873e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -2.29150e+01 2.06158e-04 DD step 60599999 load imb.: force 26.3% Step Time Lambda 60600000 1212000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94444e+03 1.18882e+04 2.81703e+01 5.23113e+01 -8.91781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45036e+04 -1.50755e+04 -1.23844e+05 3.05678e+04 -9.32762e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 3.88998e+01 1.98435e-04 DD step 60604999 load imb.: force 25.6% Step Time Lambda 60605000 1212100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94420e+03 1.16238e+04 2.52379e+01 6.11619e+01 -8.87512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36636e+04 -1.50219e+04 -1.22782e+05 3.06098e+04 -9.21725e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 -8.39839e+00 1.93648e-04 DD step 60609999 load imb.: force 23.3% Step Time Lambda 60610000 1212200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02476e+03 1.16193e+04 3.19787e+01 6.61159e+01 -8.91634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33277e+04 -1.48223e+04 -1.22571e+05 3.02816e+04 -9.22897e+04 Temperature Pressure (bar) Constr. rmsd 2.96581e+02 2.88893e+01 1.79929e-04 DD step 60614999 load imb.: force 23.3% Step Time Lambda 60615000 1212300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02868e+03 1.19456e+04 2.77711e+01 4.44602e+01 -8.92655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44172e+04 -1.50028e+04 -1.23639e+05 3.02523e+04 -9.33867e+04 Temperature Pressure (bar) Constr. rmsd 2.96295e+02 1.69765e+01 1.94048e-04 DD step 60619999 load imb.: force 23.2% Step Time Lambda 60620000 1212400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14605e+03 1.19299e+04 2.62606e+01 6.56572e+01 -8.91927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41895e+04 -1.49948e+04 -1.23209e+05 3.03214e+04 -9.28877e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 1.10881e+01 1.85490e-04 DD step 60624999 load imb.: force 21.6% Step Time Lambda 60625000 1212500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03355e+03 1.19881e+04 1.36051e+01 6.81415e+01 -8.92797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38223e+04 -1.51099e+04 -1.23108e+05 3.04418e+04 -9.26667e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 1.06389e+02 2.03887e-04 DD step 60629999 load imb.: force 20.8% Step Time Lambda 60630000 1212600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95392e+03 1.18906e+04 1.81273e+01 6.70626e+01 -8.95970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39525e+04 -1.50052e+04 -1.23625e+05 3.03696e+04 -9.32555e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 -3.66521e+01 1.97150e-04 DD step 60634999 load imb.: force 22.0% Step Time Lambda 60635000 1212700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92416e+03 1.17057e+04 1.23780e+01 5.96456e+01 -8.88104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42542e+04 -1.48859e+04 -1.23249e+05 3.08297e+04 -9.24189e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 7.00687e+01 1.95356e-04 DD step 60639999 load imb.: force 24.9% Step Time Lambda 60640000 1212800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06196e+03 1.17712e+04 2.24540e+01 3.99405e+01 -8.92500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37442e+04 -1.49678e+04 -1.23066e+05 3.06399e+04 -9.24265e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -3.87502e+01 2.08084e-04 DD step 60644999 load imb.: force 24.0% Step Time Lambda 60645000 1212900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96606e+03 1.18594e+04 1.63854e+01 5.57619e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39461e+04 -1.50335e+04 -1.23489e+05 3.05326e+04 -9.29563e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 -1.00361e+01 1.97514e-04 DD step 60649999 load imb.: force 26.4% Step Time Lambda 60650000 1213000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95452e+03 1.17633e+04 2.91232e+01 6.19960e+01 -8.95504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37462e+04 -1.49672e+04 -1.23455e+05 3.06269e+04 -9.28280e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 -6.42730e+01 2.05072e-04 DD step 60654999 load imb.: force 25.5% Step Time Lambda 60655000 1213100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12652e+03 1.19981e+04 1.93715e+01 5.81540e+01 -8.92519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43818e+04 -1.50733e+04 -1.23505e+05 3.07187e+04 -9.27862e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 7.32370e+00 1.90648e-04 DD step 60659999 load imb.: force 21.2% Step Time Lambda 60660000 1213200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98814e+03 1.16456e+04 1.90426e+01 7.29417e+01 -8.95878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32577e+04 -1.48046e+04 -1.22924e+05 3.09477e+04 -9.19768e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 -7.17864e+01 2.06942e-04 DD step 60664999 load imb.: force 22.0% Step Time Lambda 60665000 1213300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15519e+03 1.19665e+04 1.36098e+01 4.49695e+01 -8.91527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37756e+04 -1.51147e+04 -1.22863e+05 3.06598e+04 -9.22029e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 -8.55869e+01 2.03774e-04 DD step 60669999 load imb.: force 24.4% Step Time Lambda 60670000 1213400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07813e+03 1.17608e+04 2.46974e+01 6.88807e+01 -8.95596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38145e+04 -1.49669e+04 -1.23408e+05 3.06116e+04 -9.27968e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -3.97977e+01 2.00970e-04 DD step 60674999 load imb.: force 24.2% Step Time Lambda 60675000 1213500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94890e+03 1.20499e+04 1.67654e+01 4.66111e+01 -8.94018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40339e+04 -1.50548e+04 -1.23428e+05 3.03652e+04 -9.30632e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 -5.76805e+01 1.94173e-04 DD step 60679999 load imb.: force 20.3% Step Time Lambda 60680000 1213600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02432e+03 1.21343e+04 1.99221e+01 8.61281e+01 -8.90367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44888e+04 -1.51514e+04 -1.23412e+05 3.06470e+04 -9.27653e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 3.94365e+01 2.01027e-04 DD step 60684999 load imb.: force 24.0% Step Time Lambda 60685000 1213700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09054e+03 1.18553e+04 2.61667e+01 3.68907e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35150e+04 -1.50187e+04 -1.22780e+05 3.07842e+04 -9.19959e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 -1.78313e+02 1.98617e-04 DD step 60689999 load imb.: force 26.6% Step Time Lambda 60690000 1213800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83146e+03 1.19236e+04 2.79170e+01 6.50936e+01 -8.91675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35077e+04 -1.49169e+04 -1.22744e+05 3.07912e+04 -9.19527e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 1.21591e+00 2.14141e-04 DD step 60694999 load imb.: force 25.8% Step Time Lambda 60695000 1213900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97841e+03 1.19617e+04 1.28464e+01 5.93583e+01 -8.90054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41905e+04 -1.50765e+04 -1.23260e+05 3.03784e+04 -9.28816e+04 Temperature Pressure (bar) Constr. rmsd 2.97530e+02 -9.00406e+01 2.16156e-04 DD step 60699999 load imb.: force 21.0% Step Time Lambda 60700000 1214000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89457e+03 1.18467e+04 2.57295e+01 6.73278e+01 -8.92389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43054e+04 -1.49025e+04 -1.23613e+05 3.06977e+04 -9.29149e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 2.85246e+01 1.97116e-04 DD step 60704999 load imb.: force 21.8% Step Time Lambda 60705000 1214100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85923e+03 1.18081e+04 1.10893e+01 6.16168e+01 -9.02460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41395e+04 -1.49709e+04 -1.24616e+05 3.10212e+04 -9.35952e+04 Temperature Pressure (bar) Constr. rmsd 3.03825e+02 7.70421e+01 2.07967e-04 DD step 60709999 load imb.: force 21.2% Step Time Lambda 60710000 1214200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02719e+03 1.19734e+04 1.43837e+01 6.76082e+01 -8.92718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40819e+04 -1.50129e+04 -1.23284e+05 3.10508e+04 -9.22331e+04 Temperature Pressure (bar) Constr. rmsd 3.04115e+02 2.46667e+01 2.04014e-04 DD step 60714999 load imb.: force 20.8% Step Time Lambda 60715000 1214300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09301e+03 1.18692e+04 2.00776e+01 6.93406e+01 -8.93718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40751e+04 -1.49964e+04 -1.23392e+05 3.08175e+04 -9.25742e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 4.11984e+01 1.95821e-04 DD step 60719999 load imb.: force 21.8% Step Time Lambda 60720000 1214400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96425e+03 1.20701e+04 2.31617e+01 8.41053e+01 -8.93858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44437e+04 -1.50893e+04 -1.23777e+05 3.09465e+04 -9.28306e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 5.85807e+01 1.98256e-04 DD step 60724999 load imb.: force 21.0% Step Time Lambda 60725000 1214500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08437e+03 1.19061e+04 1.88779e+01 5.03499e+01 -8.93332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40293e+04 -1.49971e+04 -1.23300e+05 3.01368e+04 -9.31632e+04 Temperature Pressure (bar) Constr. rmsd 2.95163e+02 -2.64424e+01 1.89898e-04 DD step 60729999 load imb.: force 24.7% Step Time Lambda 60730000 1214600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85366e+03 1.19499e+04 2.85964e+01 4.00896e+01 -8.99112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40328e+04 -1.51173e+04 -1.24189e+05 3.01874e+04 -9.40016e+04 Temperature Pressure (bar) Constr. rmsd 2.95659e+02 -2.48010e+01 2.15520e-04 DD step 60734999 load imb.: force 21.0% Step Time Lambda 60735000 1214700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10881e+03 1.18643e+04 2.00620e+01 6.05533e+01 -8.93390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37541e+04 -1.50100e+04 -1.23049e+05 3.02879e+04 -9.27616e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 -8.23361e+01 1.82811e-04 DD step 60739999 load imb.: force 25.0% Step Time Lambda 60740000 1214800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00237e+03 1.20120e+04 1.93567e+01 4.85077e+01 -8.92941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+04 -1.51527e+04 -1.23672e+05 3.07694e+04 -9.29022e+04 Temperature Pressure (bar) Constr. rmsd 3.01359e+02 6.96101e+01 1.94994e-04 DD step 60744999 load imb.: force 21.3% Step Time Lambda 60745000 1214900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29653e+03 1.18240e+04 2.59448e+01 6.17322e+01 -9.00625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.50436e+04 -1.23837e+05 3.09324e+04 -9.29041e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 -4.00017e+01 1.97233e-04 DD step 60749999 load imb.: force 21.1% Step Time Lambda 60750000 1215000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97742e+03 1.17219e+04 9.87154e+00 6.14341e+01 -8.91997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36759e+04 -1.50095e+04 -1.23114e+05 3.05811e+04 -9.25334e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 1.36322e+02 1.95259e-04 DD step 60754999 load imb.: force 23.8% Step Time Lambda 60755000 1215100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86610e+03 1.18716e+04 1.38333e+01 5.06593e+01 -8.91386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39756e+04 -1.51560e+04 -1.23468e+05 3.12181e+04 -9.22499e+04 Temperature Pressure (bar) Constr. rmsd 3.05753e+02 1.06239e+02 1.94366e-04 DD step 60759999 load imb.: force 21.7% Step Time Lambda 60760000 1215200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02906e+03 1.18918e+04 1.97340e+01 6.25584e+01 -8.94544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38741e+04 -1.49653e+04 -1.23291e+05 3.05694e+04 -9.27212e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -1.20787e+02 1.91970e-04 DD step 60764999 load imb.: force 19.7% Step Time Lambda 60765000 1215300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28637e+03 1.17807e+04 6.14195e+00 4.80276e+01 -8.87346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37281e+04 -1.49545e+04 -1.22296e+05 3.04241e+04 -9.18719e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 -2.15479e+01 1.95712e-04 DD step 60769999 load imb.: force 24.4% Step Time Lambda 60770000 1215400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96164e+03 1.18166e+04 1.67537e+01 6.01437e+01 -8.97009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43940e+04 -1.49049e+04 -1.24145e+05 3.02956e+04 -9.38492e+04 Temperature Pressure (bar) Constr. rmsd 2.96718e+02 -2.44115e+01 1.98271e-04 DD step 60774999 load imb.: force 22.8% Step Time Lambda 60775000 1215500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15785e+03 1.17995e+04 2.37627e+01 3.13568e+01 -8.96841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35390e+04 -1.49373e+04 -1.23148e+05 3.07700e+04 -9.23778e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -2.24248e+01 1.90496e-04 DD step 60779999 load imb.: force 22.7% Step Time Lambda 60780000 1215600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10994e+03 1.18491e+04 1.19544e+01 6.67303e+01 -8.99997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42413e+04 -1.51188e+04 -1.24322e+05 3.07974e+04 -9.35247e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 1.27727e+01 2.03836e-04 DD step 60784999 load imb.: force 21.6% Step Time Lambda 60785000 1215700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03794e+03 1.18884e+04 1.47717e+01 4.71171e+01 -8.85756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43534e+04 -1.50696e+04 -1.23010e+05 3.06741e+04 -9.23362e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 1.34801e+02 1.97945e-04 DD step 60789999 load imb.: force 19.0% Step Time Lambda 60790000 1215800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05310e+03 1.18894e+04 2.03118e+01 4.65386e+01 -8.93443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38410e+04 -1.49542e+04 -1.23130e+05 3.07209e+04 -9.24093e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 8.49265e+01 1.92477e-04 DD step 60794999 load imb.: force 23.0% Step Time Lambda 60795000 1215900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89778e+03 1.17706e+04 2.50038e+01 5.48492e+01 -8.96166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36587e+04 -1.49491e+04 -1.23476e+05 3.02817e+04 -9.31944e+04 Temperature Pressure (bar) Constr. rmsd 2.96583e+02 9.13771e+00 1.82096e-04 DD step 60799999 load imb.: force 24.7% Step Time Lambda 60800000 1216000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83297e+03 1.20128e+04 1.61206e+01 5.86989e+01 -8.90617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38807e+04 -1.50626e+04 -1.23084e+05 3.04715e+04 -9.26130e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 2.65563e+01 2.07694e-04 DD step 60804999 load imb.: force 24.9% Step Time Lambda 60805000 1216100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02520e+03 1.17516e+04 9.01727e+00 4.85117e+01 -8.91991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35776e+04 -1.49606e+04 -1.22903e+05 3.11239e+04 -9.17792e+04 Temperature Pressure (bar) Constr. rmsd 3.04830e+02 -7.64940e+01 1.97444e-04 Writing checkpoint, step 60808680 at Thu Apr 2 14:10:04 2015 DD step 60809999 load imb.: force 24.0% Step Time Lambda 60810000 1216200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14726e+03 1.20033e+04 1.66096e+01 5.12773e+01 -8.95124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38408e+04 -1.51387e+04 -1.23273e+05 3.12209e+04 -9.20525e+04 Temperature Pressure (bar) Constr. rmsd 3.05781e+02 -7.54472e+01 1.97701e-04 DD step 60814999 load imb.: force 24.0% Step Time Lambda 60815000 1216300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05400e+03 1.20669e+04 2.63196e+01 5.26679e+01 -8.90566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42417e+04 -1.51888e+04 -1.23287e+05 3.09555e+04 -9.23318e+04 Temperature Pressure (bar) Constr. rmsd 3.03182e+02 1.18499e+02 1.98923e-04 DD step 60819999 load imb.: force 25.3% Step Time Lambda 60820000 1216400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10367e+03 1.20456e+04 1.21861e+01 4.31130e+01 -8.94919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38909e+04 -1.52627e+04 -1.23441e+05 3.02054e+04 -9.32356e+04 Temperature Pressure (bar) Constr. rmsd 2.95835e+02 3.76918e+01 1.99330e-04 DD step 60824999 load imb.: force 22.7% Step Time Lambda 60825000 1216500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28051e+03 1.17488e+04 1.52877e+01 6.61432e+01 -8.92099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40990e+04 -1.50861e+04 -1.23284e+05 3.05257e+04 -9.27586e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 1.23202e+02 2.03602e-04 DD step 60829999 load imb.: force 21.8% Step Time Lambda 60830000 1216600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08067e+03 1.19091e+04 3.36618e+01 4.55015e+01 -8.94195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.49817e+04 -1.23391e+05 3.10400e+04 -9.23514e+04 Temperature Pressure (bar) Constr. rmsd 3.04009e+02 -2.56554e+01 2.00552e-04 DD step 60834999 load imb.: force 22.0% Step Time Lambda 60835000 1216700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95792e+03 1.18225e+04 1.86299e+01 7.81457e+01 -8.93920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38164e+04 -1.49003e+04 -1.23231e+05 3.09169e+04 -9.23145e+04 Temperature Pressure (bar) Constr. rmsd 3.02804e+02 -3.23078e+01 1.90838e-04 DD step 60839999 load imb.: force 24.1% Step Time Lambda 60840000 1216800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05937e+03 1.18013e+04 2.93736e+01 5.11156e+01 -9.01051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34076e+04 -1.50092e+04 -1.23581e+05 3.09391e+04 -9.26416e+04 Temperature Pressure (bar) Constr. rmsd 3.03021e+02 -7.35804e-02 1.92746e-04 DD step 60844999 load imb.: force 23.4% Step Time Lambda 60845000 1216900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19109e+03 1.19165e+04 1.93473e+01 7.71349e+01 -8.85593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46367e+04 -1.51292e+04 -1.23121e+05 3.03044e+04 -9.28167e+04 Temperature Pressure (bar) Constr. rmsd 2.96805e+02 6.97607e+01 1.74934e-04 DD step 60849999 load imb.: force 23.2% Step Time Lambda 60850000 1217000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91805e+03 1.17283e+04 1.48375e+01 5.43708e+01 -8.90705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38063e+04 -1.48832e+04 -1.23044e+05 3.11648e+04 -9.18795e+04 Temperature Pressure (bar) Constr. rmsd 3.05231e+02 2.20387e+01 1.94903e-04 DD step 60854999 load imb.: force 22.0% Step Time Lambda 60855000 1217100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20550e+03 1.16976e+04 3.70699e+01 5.56748e+01 -8.92968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41698e+04 -1.49832e+04 -1.23454e+05 3.02393e+04 -9.32147e+04 Temperature Pressure (bar) Constr. rmsd 2.96167e+02 8.69647e+01 2.01856e-04 DD step 60859999 load imb.: force 26.4% Step Time Lambda 60860000 1217200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12988e+03 1.19226e+04 1.62498e+01 4.83552e+01 -9.00124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44513e+04 -1.51700e+04 -1.24517e+05 3.06497e+04 -9.38669e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 -2.24803e+01 1.96850e-04 DD step 60864999 load imb.: force 24.4% Step Time Lambda 60865000 1217300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99930e+03 1.19169e+04 1.33809e+01 6.48823e+01 -8.92752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49273e+04 -1.50994e+04 -1.24308e+05 3.11033e+04 -9.32042e+04 Temperature Pressure (bar) Constr. rmsd 3.04629e+02 1.54396e+01 1.91755e-04 DD step 60869999 load imb.: force 22.6% Step Time Lambda 60870000 1217400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08464e+03 1.21091e+04 2.45622e+01 5.60750e+01 -8.91102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42813e+04 -1.51660e+04 -1.23283e+05 3.10341e+04 -9.22490e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 1.57956e+01 2.09140e-04 DD step 60874999 load imb.: force 21.8% Step Time Lambda 60875000 1217500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14940e+03 1.16813e+04 2.13857e+01 4.93888e+01 -8.93629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38013e+04 -1.49882e+04 -1.23251e+05 3.05348e+04 -9.27161e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 3.20790e+01 2.01456e-04 DD step 60879999 load imb.: force 22.4% Step Time Lambda 60880000 1217600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98965e+03 1.20571e+04 2.07170e+01 5.06647e+01 -8.90548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38637e+04 -1.51771e+04 -1.22977e+05 3.04515e+04 -9.25259e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 -6.62266e+01 2.04557e-04 DD step 60884999 load imb.: force 22.3% Step Time Lambda 60885000 1217700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14171e+03 1.17127e+04 1.57186e+01 6.40677e+01 -8.93895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38120e+04 -1.49537e+04 -1.23221e+05 3.02676e+04 -9.29535e+04 Temperature Pressure (bar) Constr. rmsd 2.96444e+02 9.10750e+00 1.89961e-04 DD step 60889999 load imb.: force 21.8% Step Time Lambda 60890000 1217800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14863e+03 1.19338e+04 4.36782e+01 6.54024e+01 -8.92720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45588e+04 -1.51181e+04 -1.23757e+05 3.01058e+04 -9.36517e+04 Temperature Pressure (bar) Constr. rmsd 2.94859e+02 -5.36605e+00 1.90529e-04 DD step 60894999 load imb.: force 26.5% Step Time Lambda 60895000 1217900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13185e+03 1.19824e+04 3.43848e+01 4.90516e+01 -8.96426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36952e+04 -1.50115e+04 -1.23152e+05 3.12657e+04 -9.18859e+04 Temperature Pressure (bar) Constr. rmsd 3.06219e+02 3.21388e+01 2.06289e-04 DD step 60899999 load imb.: force 21.9% Step Time Lambda 60900000 1218000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19864e+03 1.18732e+04 2.03704e+01 6.13163e+01 -8.94898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38261e+04 -1.50461e+04 -1.23208e+05 3.04017e+04 -9.28067e+04 Temperature Pressure (bar) Constr. rmsd 2.97758e+02 -1.77859e+01 1.92368e-04 DD step 60904999 load imb.: force 21.4% Step Time Lambda 60905000 1218100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13965e+03 1.20862e+04 1.58009e+01 5.07662e+01 -8.91306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41666e+04 -1.50919e+04 -1.23097e+05 3.05181e+04 -9.25785e+04 Temperature Pressure (bar) Constr. rmsd 2.98898e+02 -7.84529e+00 1.97326e-04 DD step 60909999 load imb.: force 24.5% Step Time Lambda 60910000 1218200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12993e+03 1.17548e+04 2.68451e+01 5.07220e+01 -8.88097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39539e+04 -1.51928e+04 -1.22994e+05 3.07637e+04 -9.22305e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 2.12670e+01 1.98524e-04 DD step 60914999 load imb.: force 26.0% Step Time Lambda 60915000 1218300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06199e+03 1.20114e+04 2.82153e+01 5.62594e+01 -8.91802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44695e+04 -1.51261e+04 -1.23618e+05 3.07145e+04 -9.29034e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 -1.72895e+00 1.88530e-04 DD step 60919999 load imb.: force 22.5% Step Time Lambda 60920000 1218400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90564e+03 1.18825e+04 1.56761e+01 8.55287e+01 -8.94980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43772e+04 -1.49751e+04 -1.23961e+05 3.08542e+04 -9.31069e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 2.37714e+01 1.89660e-04 DD step 60924999 load imb.: force 21.6% Step Time Lambda 60925000 1218500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19841e+03 1.19153e+04 1.14137e+01 5.60863e+01 -8.98718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37922e+04 -1.51140e+04 -1.23597e+05 3.00140e+04 -9.35827e+04 Temperature Pressure (bar) Constr. rmsd 2.93961e+02 -5.67247e+01 1.85252e-04 DD step 60929999 load imb.: force 24.0% Step Time Lambda 60930000 1218600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03037e+03 1.18587e+04 2.08916e+01 4.97064e+01 -8.98320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40810e+04 -1.50934e+04 -1.24047e+05 3.04840e+04 -9.35627e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 -1.11036e+02 1.99792e-04 DD step 60934999 load imb.: force 23.9% Step Time Lambda 60935000 1218700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15709e+03 1.18698e+04 1.71640e+01 5.04089e+01 -8.89804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37087e+04 -1.49989e+04 -1.22594e+05 3.09030e+04 -9.16906e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 5.26455e+01 2.01871e-04 DD step 60939999 load imb.: force 24.5% Step Time Lambda 60940000 1218800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85632e+03 1.18122e+04 3.49559e+01 6.00629e+01 -8.89802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40983e+04 -1.48574e+04 -1.23172e+05 3.07069e+04 -9.24656e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -6.56415e+01 1.98495e-04 DD step 60944999 load imb.: force 26.0% Step Time Lambda 60945000 1218900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86071e+03 1.18659e+04 2.78813e+01 6.76528e+01 -8.92249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38800e+04 -1.50748e+04 -1.23358e+05 3.06304e+04 -9.27271e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 7.24563e+01 2.12981e-04 DD step 60949999 load imb.: force 22.4% Step Time Lambda 60950000 1219000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11142e+03 1.17902e+04 1.69634e+01 7.50068e+01 -8.90683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38459e+04 -1.49802e+04 -1.22901e+05 3.06084e+04 -9.22924e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 3.51637e+01 1.85261e-04 DD step 60954999 load imb.: force 24.7% Step Time Lambda 60955000 1219100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96642e+03 1.18921e+04 1.15685e+01 5.89083e+01 -8.93119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.49444e+04 -1.23535e+05 3.06833e+04 -9.28512e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 1.96124e+01 2.21925e-04 DD step 60959999 load imb.: force 21.8% Step Time Lambda 60960000 1219200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82546e+03 1.19849e+04 2.30310e+01 5.23066e+01 -8.93065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41143e+04 -1.49184e+04 -1.23454e+05 3.10735e+04 -9.23800e+04 Temperature Pressure (bar) Constr. rmsd 3.04338e+02 2.39045e+01 1.98866e-04 DD step 60964999 load imb.: force 20.0% Step Time Lambda 60965000 1219300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89392e+03 1.18954e+04 2.11563e+01 8.03185e+01 -8.94024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37959e+04 -1.50111e+04 -1.23319e+05 3.00554e+04 -9.32632e+04 Temperature Pressure (bar) Constr. rmsd 2.94366e+02 1.03511e+01 1.88457e-04 DD step 60969999 load imb.: force 23.0% Step Time Lambda 60970000 1219400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03737e+03 1.18211e+04 3.01514e+01 5.05813e+01 -8.94879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40819e+04 -1.48810e+04 -1.23512e+05 3.07909e+04 -9.27206e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -3.41681e+00 2.01287e-04 DD step 60974999 load imb.: force 24.7% Step Time Lambda 60975000 1219500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95723e+03 1.17919e+04 1.98614e+01 8.84094e+01 -8.91301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36497e+04 -1.50491e+04 -1.22972e+05 3.01499e+04 -9.28217e+04 Temperature Pressure (bar) Constr. rmsd 2.95291e+02 2.20824e+01 1.94386e-04 DD step 60979999 load imb.: force 22.8% Step Time Lambda 60980000 1219600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09740e+03 1.19274e+04 2.72957e+01 5.68300e+01 -8.93195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43203e+04 -1.50199e+04 -1.23551e+05 3.07780e+04 -9.27729e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 5.35730e+01 2.07334e-04 DD step 60984999 load imb.: force 22.7% Step Time Lambda 60985000 1219700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88728e+03 1.18173e+04 1.44329e+01 4.96641e+01 -8.93706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39042e+04 -1.50049e+04 -1.23511e+05 3.06280e+04 -9.28830e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 5.03098e+00 1.96700e-04 DD step 60989999 load imb.: force 26.8% Step Time Lambda 60990000 1219800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88013e+03 1.18444e+04 3.43049e+01 7.55075e+01 -8.92007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44454e+04 -1.50049e+04 -1.23817e+05 3.06633e+04 -9.31534e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 -9.86431e+01 2.01932e-04 DD step 60994999 load imb.: force 21.5% Step Time Lambda 60995000 1219900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26225e+03 1.17353e+04 2.25161e+01 6.51942e+01 -8.98766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33931e+04 -1.48950e+04 -1.23079e+05 3.06450e+04 -9.24344e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -1.33192e+00 1.93541e-04 DD step 60999999 load imb.: force 19.6% Step Time Lambda 61000000 1220000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00982e+03 1.17550e+04 1.54267e+01 3.06527e+01 -8.94742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33969e+04 -1.48722e+04 -1.22932e+05 3.07867e+04 -9.21458e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 -4.12036e+01 1.94613e-04 DD step 61004999 load imb.: force 24.8% Step Time Lambda 61005000 1220100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05598e+03 1.16162e+04 3.14443e+01 7.72990e+01 -8.89762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37100e+04 -1.48678e+04 -1.22773e+05 3.07688e+04 -9.20042e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 2.46879e+01 1.97307e-04 DD step 61009999 load imb.: force 21.7% Step Time Lambda 61010000 1220200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10848e+03 1.20424e+04 1.68768e+01 4.74938e+01 -8.88374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44703e+04 -1.52679e+04 -1.23360e+05 3.03180e+04 -9.30424e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 -6.78231e+01 1.87621e-04 DD step 61014999 load imb.: force 21.5% Step Time Lambda 61015000 1220300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26343e+03 1.20880e+04 2.19974e+01 5.77957e+01 -8.94101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41997e+04 -1.51565e+04 -1.23335e+05 3.03313e+04 -9.30037e+04 Temperature Pressure (bar) Constr. rmsd 2.97068e+02 1.10576e+02 1.94480e-04 DD step 61019999 load imb.: force 25.4% Step Time Lambda 61020000 1220400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26507e+03 1.19006e+04 1.46179e+01 6.57684e+01 -8.95190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42645e+04 -1.51562e+04 -1.23694e+05 3.03856e+04 -9.33080e+04 Temperature Pressure (bar) Constr. rmsd 2.97600e+02 -6.23464e-01 1.92773e-04 DD step 61024999 load imb.: force 24.2% Step Time Lambda 61025000 1220500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99339e+03 1.19836e+04 1.59264e+01 4.84582e+01 -8.96237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41098e+04 -1.48588e+04 -1.23551e+05 3.12517e+04 -9.22992e+04 Temperature Pressure (bar) Constr. rmsd 3.06083e+02 -6.42346e+01 2.02187e-04 DD step 61029999 load imb.: force 23.6% Step Time Lambda 61030000 1220600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10956e+03 1.20677e+04 1.99443e+01 5.80230e+01 -8.94325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.52182e+04 -1.23998e+05 3.03645e+04 -9.36332e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 2.97168e+01 1.87672e-04 DD step 61034999 load imb.: force 24.3% Step Time Lambda 61035000 1220700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10469e+03 1.20094e+04 1.20691e+01 4.61889e+01 -8.90978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42360e+04 -1.51258e+04 -1.23287e+05 3.12872e+04 -9.19999e+04 Temperature Pressure (bar) Constr. rmsd 3.06431e+02 1.04327e+02 2.14454e-04 DD step 61039999 load imb.: force 22.7% Step Time Lambda 61040000 1220800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05820e+03 1.18650e+04 2.22083e+01 2.98977e+01 -8.92678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31498e+04 -1.49743e+04 -1.22417e+05 3.09491e+04 -9.14675e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 4.31740e+01 1.99113e-04 DD step 61044999 load imb.: force 23.1% Step Time Lambda 61045000 1220900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26572e+03 1.17877e+04 1.29107e+01 4.66249e+01 -8.88693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37850e+04 -1.49101e+04 -1.22451e+05 3.08938e+04 -9.15577e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 8.87598e+01 1.91984e-04 DD step 61049999 load imb.: force 24.8% Step Time Lambda 61050000 1221000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11662e+03 1.19649e+04 1.10099e+01 7.66169e+01 -8.93001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37496e+04 -1.48985e+04 -1.22779e+05 3.08469e+04 -9.19321e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 -4.95869e+01 1.89028e-04 DD step 61054999 load imb.: force 22.8% Step Time Lambda 61055000 1221100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18065e+03 1.19445e+04 6.46125e+00 4.52094e+01 -8.98470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42690e+04 -1.51874e+04 -1.24127e+05 3.07755e+04 -9.33511e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 -1.41371e+01 1.98501e-04 DD step 61059999 load imb.: force 22.7% Step Time Lambda 61060000 1221200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35687e+03 1.18884e+04 1.43762e+01 4.74091e+01 -8.87831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37668e+04 -1.51892e+04 -1.22432e+05 3.06255e+04 -9.18065e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -3.21616e+01 1.98736e-04 DD step 61064999 load imb.: force 24.5% Step Time Lambda 61065000 1221300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96024e+03 1.18745e+04 1.29118e+01 4.78887e+01 -8.87763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35622e+04 -1.48484e+04 -1.22291e+05 3.05085e+04 -9.17828e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 -2.95315e+00 1.90890e-04 DD step 61069999 load imb.: force 26.2% Step Time Lambda 61070000 1221400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07912e+03 1.19783e+04 1.26634e+01 5.39960e+01 -8.92149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36544e+04 -1.50989e+04 -1.22844e+05 3.04734e+04 -9.23707e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 -3.72596e+01 1.89951e-04 DD step 61074999 load imb.: force 19.3% Step Time Lambda 61075000 1221500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78817e+03 1.19401e+04 1.03584e+01 7.77767e+01 -8.91171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38319e+04 -1.50135e+04 -1.23146e+05 3.09666e+04 -9.21795e+04 Temperature Pressure (bar) Constr. rmsd 3.03291e+02 7.02143e+01 1.95193e-04 DD step 61079999 load imb.: force 23.4% Step Time Lambda 61080000 1221600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88491e+03 1.18769e+04 1.82090e+01 5.72655e+01 -8.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42104e+04 -1.49898e+04 -1.23401e+05 3.06751e+04 -9.27259e+04 Temperature Pressure (bar) Constr. rmsd 3.00435e+02 5.58607e+01 2.05985e-04 DD step 61084999 load imb.: force 22.6% Step Time Lambda 61085000 1221700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99244e+03 1.18557e+04 1.55358e+01 5.81851e+01 -8.91287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38300e+04 -1.49051e+04 -1.22942e+05 3.08327e+04 -9.21092e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 2.52265e+01 1.91699e-04 DD step 61089999 load imb.: force 21.9% Step Time Lambda 61090000 1221800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93200e+03 1.19038e+04 1.38224e+01 4.71387e+01 -8.94276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39205e+04 -1.50243e+04 -1.23476e+05 3.10562e+04 -9.24195e+04 Temperature Pressure (bar) Constr. rmsd 3.04168e+02 8.68705e+01 1.99683e-04 DD step 61094999 load imb.: force 27.9% Step Time Lambda 61095000 1221900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85934e+03 1.17003e+04 1.60513e+01 8.47015e+01 -8.94288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32325e+04 -1.48611e+04 -1.22862e+05 3.04361e+04 -9.24259e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 -3.90835e+01 1.87286e-04 DD step 61099999 load imb.: force 24.8% Step Time Lambda 61100000 1222000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18015e+03 1.17716e+04 2.33494e+01 3.58141e+01 -8.92167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36033e+04 -1.49966e+04 -1.22806e+05 3.05840e+04 -9.22218e+04 Temperature Pressure (bar) Constr. rmsd 2.99543e+02 5.93603e+01 1.95831e-04 DD step 61104999 load imb.: force 20.9% Step Time Lambda 61105000 1222100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02549e+03 1.19272e+04 1.27613e+01 6.66659e+01 -8.91036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38487e+04 -1.49996e+04 -1.22920e+05 3.04448e+04 -9.24750e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 -2.87032e+01 1.98558e-04 DD step 61109999 load imb.: force 25.4% Step Time Lambda 61110000 1222200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85797e+03 1.19092e+04 2.08870e+01 6.26937e+01 -8.93452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39634e+04 -1.49471e+04 -1.23405e+05 3.08074e+04 -9.25974e+04 Temperature Pressure (bar) Constr. rmsd 3.01731e+02 -7.24185e+01 2.01128e-04 DD step 61114999 load imb.: force 22.1% Step Time Lambda 61115000 1222300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22266e+03 1.18733e+04 7.99375e+00 6.92782e+01 -8.94721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34226e+04 -1.49601e+04 -1.22682e+05 3.08378e+04 -9.18438e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 7.58542e+01 1.98604e-04 DD step 61119999 load imb.: force 22.7% Step Time Lambda 61120000 1222400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15901e+03 1.17270e+04 1.36305e+01 5.83832e+01 -8.88390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38616e+04 -1.49630e+04 -1.22706e+05 3.10962e+04 -9.16094e+04 Temperature Pressure (bar) Constr. rmsd 3.04560e+02 2.60808e+01 2.11275e-04 DD step 61124999 load imb.: force 22.8% Step Time Lambda 61125000 1222500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20487e+03 1.18269e+04 1.53376e+01 6.11554e+01 -8.90209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38572e+04 -1.51349e+04 -1.22905e+05 3.05091e+04 -9.23957e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 -2.81275e+01 1.99566e-04 DD step 61129999 load imb.: force 21.4% Step Time Lambda 61130000 1222600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08286e+03 1.21369e+04 2.67389e+01 4.44714e+01 -8.98502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44909e+04 -1.51855e+04 -1.24236e+05 3.05858e+04 -9.36499e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -1.13176e+01 2.03157e-04 DD step 61134999 load imb.: force 24.4% Step Time Lambda 61135000 1222700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03928e+03 1.18746e+04 1.58294e+01 5.55370e+01 -8.93831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41746e+04 -1.50824e+04 -1.23655e+05 3.06791e+04 -9.29757e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 -1.43281e+01 1.87321e-04 DD step 61139999 load imb.: force 24.5% Step Time Lambda 61140000 1222800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10433e+03 1.19148e+04 1.37696e+01 5.84408e+01 -8.88796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42377e+04 -1.51285e+04 -1.23155e+05 3.05338e+04 -9.26208e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 -3.02701e+01 2.15457e-04 DD step 61144999 load imb.: force 21.2% Step Time Lambda 61145000 1222900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10850e+03 1.19029e+04 2.28381e+01 6.35062e+01 -8.98720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42582e+04 -1.50390e+04 -1.24071e+05 3.10913e+04 -9.29801e+04 Temperature Pressure (bar) Constr. rmsd 3.04512e+02 8.74248e+00 1.99207e-04 DD step 61149999 load imb.: force 20.6% Step Time Lambda 61150000 1223000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13598e+03 1.18693e+04 1.84640e+01 6.75482e+01 -8.96230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44119e+04 -1.49598e+04 -1.23903e+05 3.09129e+04 -9.29904e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 5.45989e+01 2.00779e-04 DD step 61154999 load imb.: force 19.1% Step Time Lambda 61155000 1223100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15775e+03 1.17371e+04 1.22992e+01 6.26503e+01 -8.94762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37422e+04 -1.48985e+04 -1.23147e+05 2.99423e+04 -9.32048e+04 Temperature Pressure (bar) Constr. rmsd 2.93258e+02 -1.75076e+02 1.79821e-04 DD step 61159999 load imb.: force 21.9% Step Time Lambda 61160000 1223200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10310e+03 1.16962e+04 1.11581e+01 5.40802e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31761e+04 -1.49189e+04 -1.22608e+05 3.06524e+04 -9.19554e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 -4.01831e+01 1.85710e-04 DD step 61164999 load imb.: force 25.4% Step Time Lambda 61165000 1223300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99307e+03 1.19966e+04 2.04151e+01 7.43051e+01 -8.90952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41253e+04 -1.50532e+04 -1.23189e+05 3.08407e+04 -9.23486e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 -4.76781e+01 1.88182e-04 DD step 61169999 load imb.: force 19.7% Step Time Lambda 61170000 1223400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15245e+03 1.17505e+04 1.01822e+01 7.15152e+01 -8.94610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36596e+04 -1.49719e+04 -1.23108e+05 3.08727e+04 -9.22352e+04 Temperature Pressure (bar) Constr. rmsd 3.02371e+02 -1.65468e+01 1.99241e-04 DD step 61174999 load imb.: force 26.2% Step Time Lambda 61175000 1223500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08436e+03 1.18562e+04 9.83924e+00 7.47195e+01 -8.92798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38929e+04 -1.49103e+04 -1.23058e+05 3.04285e+04 -9.26293e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 4.04301e+01 1.90035e-04 DD step 61179999 load imb.: force 23.6% Step Time Lambda 61180000 1223600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12761e+03 1.18683e+04 1.65295e+01 5.56944e+01 -8.90907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.50165e+04 -1.23426e+05 3.08156e+04 -9.26101e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 -1.20186e+01 1.98955e-04 DD step 61184999 load imb.: force 23.3% Step Time Lambda 61185000 1223700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91653e+03 1.19701e+04 2.61626e+01 7.00292e+01 -8.90169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42831e+04 -1.50130e+04 -1.23330e+05 3.05837e+04 -9.27465e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 5.95018e+01 1.87507e-04 DD step 61189999 load imb.: force 22.9% Step Time Lambda 61190000 1223800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09907e+03 1.21530e+04 1.98442e+01 5.62420e+01 -8.97844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45919e+04 -1.51127e+04 -1.24161e+05 3.06790e+04 -9.34819e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 4.01577e+01 1.93178e-04 DD step 61194999 load imb.: force 23.1% Step Time Lambda 61195000 1223900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90543e+03 1.18459e+04 1.85626e+01 5.52651e+01 -8.89270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44335e+04 -1.48965e+04 -1.23432e+05 3.02540e+04 -9.31778e+04 Temperature Pressure (bar) Constr. rmsd 2.96311e+02 -1.52815e+01 1.86013e-04 DD step 61199999 load imb.: force 23.3% Step Time Lambda 61200000 1224000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94256e+03 1.18819e+04 3.30184e+01 7.03696e+01 -8.89108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38480e+04 -1.50078e+04 -1.22839e+05 3.06129e+04 -9.22259e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -1.24393e+01 2.05891e-04 DD step 61204999 load imb.: force 24.4% Step Time Lambda 61205000 1224100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15651e+03 1.21686e+04 1.97187e+01 3.97110e+01 -8.89128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40641e+04 -1.51016e+04 -1.22694e+05 3.09262e+04 -9.17677e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 4.61761e+01 2.05987e-04 DD step 61209999 load imb.: force 22.4% Step Time Lambda 61210000 1224200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93401e+03 1.20067e+04 2.16844e+01 7.12409e+01 -8.92421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46475e+04 -1.50153e+04 -1.23871e+05 3.07895e+04 -9.30818e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 5.28818e+01 1.98375e-04 DD step 61214999 load imb.: force 22.6% Step Time Lambda 61215000 1224300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14472e+03 1.19601e+04 1.14239e+01 5.42445e+01 -8.94842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44181e+04 -1.52391e+04 -1.23971e+05 3.02685e+04 -9.37024e+04 Temperature Pressure (bar) Constr. rmsd 2.96453e+02 -4.87204e+00 1.88037e-04 DD step 61219999 load imb.: force 20.9% Step Time Lambda 61220000 1224400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91797e+03 1.17667e+04 1.76966e+01 5.44452e+01 -8.90878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36577e+04 -1.50289e+04 -1.23018e+05 3.11422e+04 -9.18754e+04 Temperature Pressure (bar) Constr. rmsd 3.05010e+02 6.50859e+01 1.97905e-04 DD step 61224999 load imb.: force 25.4% Step Time Lambda 61225000 1224500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87661e+03 1.20185e+04 1.32688e+01 4.55024e+01 -8.91189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42744e+04 -1.51921e+04 -1.23631e+05 3.06053e+04 -9.30262e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 -2.53751e+01 1.99240e-04 DD step 61229999 load imb.: force 23.5% Step Time Lambda 61230000 1224600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15913e+03 1.18039e+04 1.12882e+01 5.32680e+01 -8.98234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38704e+04 -1.50322e+04 -1.23698e+05 3.05010e+04 -9.31974e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 3.17688e+01 1.91831e-04 DD step 61234999 load imb.: force 24.5% Step Time Lambda 61235000 1224700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94263e+03 1.19212e+04 1.26614e+01 6.65235e+01 -8.93273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36808e+04 -1.49446e+04 -1.23010e+05 3.05667e+04 -9.24430e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 -1.01528e+02 1.98758e-04 DD step 61239999 load imb.: force 20.1% Step Time Lambda 61240000 1224800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13310e+03 1.18533e+04 1.98424e+01 3.14159e+01 -8.93787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42299e+04 -1.49941e+04 -1.23565e+05 3.03534e+04 -9.32116e+04 Temperature Pressure (bar) Constr. rmsd 2.97284e+02 -3.88043e+01 1.94336e-04 DD step 61244999 load imb.: force 24.3% Step Time Lambda 61245000 1224900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99961e+03 1.19408e+04 3.74464e+01 5.58161e+01 -8.95356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37062e+04 -1.50315e+04 -1.23240e+05 3.04116e+04 -9.28281e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 -3.36032e+01 2.08265e-04 DD step 61249999 load imb.: force 22.7% Step Time Lambda 61250000 1225000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12848e+03 1.19563e+04 1.51819e+01 5.27493e+01 -8.91699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37188e+04 -1.50316e+04 -1.22767e+05 3.02977e+04 -9.24698e+04 Temperature Pressure (bar) Constr. rmsd 2.96739e+02 6.47686e+01 2.08427e-04 DD step 61254999 load imb.: force 21.2% Step Time Lambda 61255000 1225100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09429e+03 1.20028e+04 1.80870e+01 4.37368e+01 -8.91338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41783e+04 -1.52060e+04 -1.23359e+05 3.13948e+04 -9.19644e+04 Temperature Pressure (bar) Constr. rmsd 3.07484e+02 -4.92583e+01 2.00495e-04 DD step 61259999 load imb.: force 19.7% Step Time Lambda 61260000 1225200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23178e+03 1.18903e+04 2.25607e+01 7.21526e+01 -8.99518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38502e+04 -1.51601e+04 -1.23745e+05 3.08359e+04 -9.29093e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 2.87830e+01 1.84795e-04 DD step 61264999 load imb.: force 19.9% Step Time Lambda 61265000 1225300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07661e+03 1.19340e+04 1.45295e+01 5.82340e+01 -8.98761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.51046e+04 -1.24118e+05 3.03691e+04 -9.37485e+04 Temperature Pressure (bar) Constr. rmsd 2.97439e+02 6.29579e+01 2.03023e-04 DD step 61269999 load imb.: force 23.7% Step Time Lambda 61270000 1225400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28132e+03 1.19680e+04 1.55940e+01 5.30826e+01 -8.91312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44303e+04 -1.51666e+04 -1.23410e+05 3.05907e+04 -9.28193e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 4.40027e+01 1.82017e-04 Writing checkpoint, step 61273690 at Thu Apr 2 14:25:04 2015 DD step 61274999 load imb.: force 25.4% Step Time Lambda 61275000 1225500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16691e+03 1.20768e+04 1.62588e+01 7.65472e+01 -8.98725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50334e+04 -1.52080e+04 -1.24777e+05 3.04414e+04 -9.43361e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 9.05074e+01 2.00174e-04 DD step 61279999 load imb.: force 25.1% Step Time Lambda 61280000 1225600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13408e+03 1.19562e+04 1.55201e+01 5.71314e+01 -8.95985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40537e+04 -1.50955e+04 -1.23585e+05 3.02746e+04 -9.33101e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 -9.45906e+00 1.84418e-04 DD step 61284999 load imb.: force 21.7% Step Time Lambda 61285000 1225700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13768e+03 1.19148e+04 1.73741e+01 6.59965e+01 -8.95600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36536e+04 -1.51012e+04 -1.23179e+05 3.03416e+04 -9.28373e+04 Temperature Pressure (bar) Constr. rmsd 2.97169e+02 -5.72699e+01 1.92397e-04 DD step 61289999 load imb.: force 21.7% Step Time Lambda 61290000 1225800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00544e+03 1.18239e+04 1.26542e+01 7.01636e+01 -8.92910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37824e+04 -1.49158e+04 -1.23077e+05 3.04114e+04 -9.26656e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 -2.09467e+01 1.81641e-04 DD step 61294999 load imb.: force 21.9% Step Time Lambda 61295000 1225900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01590e+03 1.20501e+04 1.78133e+01 5.21442e+01 -8.93256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43567e+04 -1.50767e+04 -1.23623e+05 3.04874e+04 -9.31356e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 5.49140e+01 1.92656e-04 DD step 61299999 load imb.: force 25.8% Step Time Lambda 61300000 1226000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02441e+03 1.18456e+04 1.02897e+01 5.12276e+01 -8.96991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36668e+04 -1.49179e+04 -1.23352e+05 3.03081e+04 -9.30443e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 2.57101e+01 2.00822e-04 DD step 61304999 load imb.: force 28.2% Step Time Lambda 61305000 1226100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94493e+03 1.18436e+04 2.31693e+01 5.92592e+01 -8.89469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33805e+04 -1.49007e+04 -1.22357e+05 3.06219e+04 -9.17352e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -8.15237e+01 1.96987e-04 DD step 61309999 load imb.: force 21.3% Step Time Lambda 61310000 1226200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10303e+03 1.16667e+04 1.43928e+01 7.02748e+01 -8.97318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34581e+04 -1.50015e+04 -1.23337e+05 3.06899e+04 -9.26471e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 -8.25995e+01 1.95452e-04 DD step 61314999 load imb.: force 24.7% Step Time Lambda 61315000 1226300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86846e+03 1.15691e+04 1.31984e+01 5.44154e+01 -8.92418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35123e+04 -1.47510e+04 -1.23000e+05 3.06792e+04 -9.23208e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 -2.50482e+01 1.98187e-04 DD step 61319999 load imb.: force 20.7% Step Time Lambda 61320000 1226400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24493e+03 1.19004e+04 1.09115e+01 5.00583e+01 -8.91671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39561e+04 -1.50945e+04 -1.23011e+05 3.07308e+04 -9.22806e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -1.64334e+01 1.88727e-04 DD step 61324999 load imb.: force 22.0% Step Time Lambda 61325000 1226500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96795e+03 1.19527e+04 8.85201e+00 7.59401e+01 -8.92843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40271e+04 -1.51402e+04 -1.23446e+05 3.08939e+04 -9.25523e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 2.67980e+01 1.97952e-04 DD step 61329999 load imb.: force 23.3% Step Time Lambda 61330000 1226600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11266e+03 1.19523e+04 1.24775e+01 4.66686e+01 -8.98202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37729e+04 -1.51992e+04 -1.23668e+05 3.04598e+04 -9.32084e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 -4.13057e+01 1.91364e-04 DD step 61334999 load imb.: force 22.3% Step Time Lambda 61335000 1226700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12523e+03 1.16868e+04 1.55899e+01 7.72069e+01 -8.83900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42818e+04 -1.50196e+04 -1.22786e+05 3.02022e+04 -9.25843e+04 Temperature Pressure (bar) Constr. rmsd 2.95803e+02 1.35912e+01 1.88441e-04 DD step 61339999 load imb.: force 24.8% Step Time Lambda 61340000 1226800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20205e+03 1.19753e+04 3.08356e+01 6.72179e+01 -8.98736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40346e+04 -1.51559e+04 -1.23789e+05 3.09471e+04 -9.28417e+04 Temperature Pressure (bar) Constr. rmsd 3.03099e+02 6.92590e+01 2.04956e-04 DD step 61344999 load imb.: force 22.1% Step Time Lambda 61345000 1226900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18156e+03 1.19029e+04 2.15339e+01 3.99031e+01 -8.90064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41506e+04 -1.49918e+04 -1.23003e+05 3.05191e+04 -9.24838e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 -3.36656e+01 2.03754e-04 DD step 61349999 load imb.: force 22.8% Step Time Lambda 61350000 1227000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03415e+03 1.18122e+04 1.76209e+01 5.45055e+01 -8.90804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37658e+04 -1.49321e+04 -1.22860e+05 3.07931e+04 -9.20667e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 5.40965e+01 2.00880e-04 DD step 61354999 load imb.: force 24.6% Step Time Lambda 61355000 1227100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92581e+03 1.17402e+04 8.11771e+00 4.13274e+01 -8.91657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35912e+04 -1.50036e+04 -1.23045e+05 3.09641e+04 -9.20809e+04 Temperature Pressure (bar) Constr. rmsd 3.03266e+02 3.91467e+01 1.92944e-04 DD step 61359999 load imb.: force 19.8% Step Time Lambda 61360000 1227200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99262e+03 1.18867e+04 1.33851e+01 6.70386e+01 -8.94013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39736e+04 -1.49338e+04 -1.23349e+05 3.05659e+04 -9.27830e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 2.84004e+01 1.99278e-04 DD step 61364999 load imb.: force 21.8% Step Time Lambda 61365000 1227300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10512e+03 1.17389e+04 1.90205e+01 6.72089e+01 -8.91818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39520e+04 -1.50237e+04 -1.23227e+05 3.10416e+04 -9.21856e+04 Temperature Pressure (bar) Constr. rmsd 3.04025e+02 1.11038e+02 1.98458e-04 DD step 61369999 load imb.: force 25.9% Step Time Lambda 61370000 1227400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07541e+03 1.18824e+04 2.00307e+01 8.93036e+01 -8.87601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41309e+04 -1.50982e+04 -1.22922e+05 3.04704e+04 -9.24515e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 7.65982e+01 2.04619e-04 DD step 61374999 load imb.: force 22.6% Step Time Lambda 61375000 1227500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01934e+03 1.19044e+04 2.58975e+01 5.14481e+01 -8.94581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37626e+04 -1.50784e+04 -1.23298e+05 3.07322e+04 -9.25657e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 -4.06614e+01 1.93921e-04 DD step 61379999 load imb.: force 21.1% Step Time Lambda 61380000 1227600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91782e+03 1.16061e+04 2.02592e+01 6.40007e+01 -8.92086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35511e+04 -1.49486e+04 -1.23100e+05 3.05314e+04 -9.25686e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 3.64054e+01 1.92015e-04 DD step 61384999 load imb.: force 24.8% Step Time Lambda 61385000 1227700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08606e+03 1.20573e+04 2.50255e+01 7.16020e+01 -8.94652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41418e+04 -1.50684e+04 -1.23436e+05 3.10002e+04 -9.24353e+04 Temperature Pressure (bar) Constr. rmsd 3.03619e+02 9.96165e+00 2.01587e-04 DD step 61389999 load imb.: force 25.5% Step Time Lambda 61390000 1227800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93793e+03 1.17142e+04 1.97461e+01 7.30854e+01 -8.89111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43095e+04 -1.49366e+04 -1.23412e+05 3.07608e+04 -9.26515e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 -1.51619e+02 1.82133e-04 DD step 61394999 load imb.: force 21.6% Step Time Lambda 61395000 1227900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10030e+03 1.19729e+04 4.36468e+01 4.40691e+01 -8.90566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39679e+04 -1.50222e+04 -1.22886e+05 3.11219e+04 -9.17639e+04 Temperature Pressure (bar) Constr. rmsd 3.04811e+02 5.63507e-02 2.01954e-04 DD step 61399999 load imb.: force 25.0% Step Time Lambda 61400000 1228000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28015e+03 1.17846e+04 2.66204e+01 4.38765e+01 -8.90964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39905e+04 -1.50108e+04 -1.22962e+05 3.11742e+04 -9.17882e+04 Temperature Pressure (bar) Constr. rmsd 3.05324e+02 8.47643e+01 1.99574e-04 DD step 61404999 load imb.: force 22.4% Step Time Lambda 61405000 1228100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99244e+03 1.19345e+04 1.62442e+01 5.61576e+01 -8.92598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40620e+04 -1.50729e+04 -1.23395e+05 3.04559e+04 -9.29393e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 -2.65334e+01 2.03854e-04 DD step 61409999 load imb.: force 23.4% Step Time Lambda 61410000 1228200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09167e+03 1.21220e+04 1.77365e+01 6.51989e+01 -8.87703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43454e+04 -1.51210e+04 -1.22940e+05 3.10842e+04 -9.18559e+04 Temperature Pressure (bar) Constr. rmsd 3.04442e+02 5.08809e+01 1.93480e-04 DD step 61414999 load imb.: force 24.8% Step Time Lambda 61415000 1228300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98830e+03 1.18417e+04 1.17426e+01 5.57820e+01 -8.97734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37830e+04 -1.49378e+04 -1.23597e+05 3.07479e+04 -9.28487e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 8.64843e+00 1.85559e-04 DD step 61419999 load imb.: force 23.8% Step Time Lambda 61420000 1228400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01207e+03 1.18903e+04 1.79679e+01 5.27398e+01 -8.87412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43873e+04 -1.50218e+04 -1.23177e+05 3.00194e+04 -9.31578e+04 Temperature Pressure (bar) Constr. rmsd 2.94013e+02 -2.30434e+01 1.93244e-04 DD step 61424999 load imb.: force 22.0% Step Time Lambda 61425000 1228500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00535e+03 1.16575e+04 2.85016e+01 6.58662e+01 -8.89899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36692e+04 -1.48172e+04 -1.22719e+05 3.05891e+04 -9.21300e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 3.04649e+01 1.85284e-04 DD step 61429999 load imb.: force 18.3% Step Time Lambda 61430000 1228600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16340e+03 1.18754e+04 2.82222e+01 8.77758e+01 -8.90932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37521e+04 -1.49978e+04 -1.22688e+05 3.03049e+04 -9.23834e+04 Temperature Pressure (bar) Constr. rmsd 2.96809e+02 2.37101e+01 1.89095e-04 DD step 61434999 load imb.: force 23.7% Step Time Lambda 61435000 1228700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13231e+03 1.18517e+04 2.24294e+01 5.48529e+01 -8.92174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39051e+04 -1.49995e+04 -1.23061e+05 3.05106e+04 -9.25501e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 1.59059e+01 1.91666e-04 DD step 61439999 load imb.: force 23.5% Step Time Lambda 61440000 1228800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18087e+03 1.20625e+04 1.92057e+01 6.29255e+01 -8.97345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43078e+04 -1.50073e+04 -1.23724e+05 3.08186e+04 -9.29054e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 -4.30874e+01 2.07725e-04 DD step 61444999 load imb.: force 22.7% Step Time Lambda 61445000 1228900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99676e+03 1.19571e+04 3.21077e+01 6.86160e+01 -8.95151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40392e+04 -1.50067e+04 -1.23506e+05 3.06838e+04 -9.28226e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -2.16171e+01 1.96034e-04 DD step 61449999 load imb.: force 22.2% Step Time Lambda 61450000 1229000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09807e+03 1.19846e+04 2.25547e+01 6.54906e+01 -8.96402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44043e+04 -1.50655e+04 -1.23939e+05 3.02421e+04 -9.36973e+04 Temperature Pressure (bar) Constr. rmsd 2.96195e+02 3.74397e+01 1.91662e-04 DD step 61454999 load imb.: force 24.2% Step Time Lambda 61455000 1229100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04416e+03 1.17982e+04 3.07373e+01 5.82792e+01 -8.97925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36356e+04 -1.48916e+04 -1.23388e+05 3.07596e+04 -9.26287e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 7.01413e+01 2.03660e-04 DD step 61459999 load imb.: force 22.0% Step Time Lambda 61460000 1229200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94279e+03 1.19250e+04 2.28361e+01 5.00464e+01 -8.93171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43742e+04 -1.51232e+04 -1.23874e+05 3.06902e+04 -9.31836e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 7.53646e+01 1.92114e-04 DD step 61464999 load imb.: force 23.5% Step Time Lambda 61465000 1229300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13645e+03 1.20238e+04 2.20936e+01 7.99128e+01 -8.87170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42930e+04 -1.50788e+04 -1.22827e+05 3.09260e+04 -9.19006e+04 Temperature Pressure (bar) Constr. rmsd 3.02892e+02 -3.69748e+00 1.97200e-04 DD step 61469999 load imb.: force 24.7% Step Time Lambda 61470000 1229400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06291e+03 1.20636e+04 1.16805e+01 5.16241e+01 -8.96002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38889e+04 -1.50203e+04 -1.23320e+05 3.00656e+04 -9.32540e+04 Temperature Pressure (bar) Constr. rmsd 2.94466e+02 -1.06949e+02 1.87995e-04 DD step 61474999 load imb.: force 23.7% Step Time Lambda 61475000 1229500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98536e+03 1.17678e+04 1.92983e+01 7.51523e+01 -8.93316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32528e+04 -1.49140e+04 -1.22651e+05 3.05801e+04 -9.20706e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 3.73207e+01 2.01610e-04 DD step 61479999 load imb.: force 22.5% Step Time Lambda 61480000 1229600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09357e+03 1.18570e+04 2.10098e+01 7.13356e+01 -8.90978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44133e+04 -1.51591e+04 -1.23627e+05 3.04956e+04 -9.31317e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 3.97230e+01 1.94863e-04 DD step 61484999 load imb.: force 23.2% Step Time Lambda 61485000 1229700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05781e+03 1.18762e+04 2.29796e+01 6.70396e+01 -8.92186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42996e+04 -1.50329e+04 -1.23527e+05 3.06295e+04 -9.28977e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -4.82592e+01 1.92693e-04 DD step 61489999 load imb.: force 22.2% Step Time Lambda 61490000 1229800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11859e+03 1.17908e+04 1.70831e+01 6.04758e+01 -8.96198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38268e+04 -1.49864e+04 -1.23446e+05 3.08409e+04 -9.26052e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 -2.21138e+01 1.97192e-04 DD step 61494999 load imb.: force 19.2% Step Time Lambda 61495000 1229900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03531e+03 1.20758e+04 1.38945e+01 6.47286e+01 -8.92935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42691e+04 -1.49866e+04 -1.23359e+05 3.10321e+04 -9.23273e+04 Temperature Pressure (bar) Constr. rmsd 3.03932e+02 4.98843e+01 1.94688e-04 DD step 61499999 load imb.: force 24.9% Step Time Lambda 61500000 1230000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92882e+03 1.21052e+04 1.19838e+01 6.88413e+01 -8.98345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35991e+04 -1.50625e+04 -1.23381e+05 3.08999e+04 -9.24813e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 -9.74482e+01 1.99661e-04 DD step 61504999 load imb.: force 23.2% Step Time Lambda 61505000 1230100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11250e+03 1.19742e+04 2.09740e+01 7.15257e+01 -8.97059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41914e+04 -1.51350e+04 -1.23853e+05 3.07856e+04 -9.30676e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 1.20115e-01 2.04460e-04 DD step 61509999 load imb.: force 21.2% Step Time Lambda 61510000 1230200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05304e+03 1.19172e+04 2.17605e+01 4.89777e+01 -8.96770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39891e+04 -1.51675e+04 -1.23793e+05 3.01241e+04 -9.36686e+04 Temperature Pressure (bar) Constr. rmsd 2.95039e+02 2.67414e+01 1.83156e-04 DD step 61514999 load imb.: force 26.4% Step Time Lambda 61515000 1230300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95851e+03 1.19205e+04 1.98547e+01 5.84114e+01 -8.88780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44009e+04 -1.48684e+04 -1.23190e+05 3.04740e+04 -9.27160e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 6.56600e+00 2.02786e-04 DD step 61519999 load imb.: force 24.8% Step Time Lambda 61520000 1230400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98695e+03 1.20605e+04 1.98940e+01 6.99593e+01 -8.89818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.52059e+04 -1.23484e+05 3.08497e+04 -9.26341e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 -4.92974e+01 1.90954e-04 DD step 61524999 load imb.: force 22.3% Step Time Lambda 61525000 1230500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13905e+03 1.18811e+04 1.11870e+01 6.31986e+01 -8.88451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39340e+04 -1.50040e+04 -1.22689e+05 3.11375e+04 -9.15510e+04 Temperature Pressure (bar) Constr. rmsd 3.04964e+02 6.93868e+01 1.95191e-04 DD step 61529999 load imb.: force 27.3% Step Time Lambda 61530000 1230600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07161e+03 1.20869e+04 7.21189e+00 6.45380e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46662e+04 -1.51755e+04 -1.23899e+05 3.07667e+04 -9.31319e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 -4.02968e+01 1.90140e-04 DD step 61534999 load imb.: force 24.5% Step Time Lambda 61535000 1230700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95055e+03 1.18981e+04 2.19312e+01 6.23093e+01 -8.93794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42753e+04 -1.49200e+04 -1.23642e+05 3.07576e+04 -9.28842e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 2.83826e+01 2.04804e-04 DD step 61539999 load imb.: force 22.1% Step Time Lambda 61540000 1230800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01802e+03 1.18076e+04 1.82012e+01 6.01672e+01 -8.92519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39092e+04 -1.50379e+04 -1.23295e+05 3.10938e+04 -9.22012e+04 Temperature Pressure (bar) Constr. rmsd 3.04536e+02 7.81284e+01 1.91378e-04 DD step 61544999 load imb.: force 24.2% Step Time Lambda 61545000 1230900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04052e+03 1.20392e+04 2.36546e+01 6.19284e+01 -8.90488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41800e+04 -1.51459e+04 -1.23209e+05 3.05391e+04 -9.26702e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -7.12521e+01 2.07645e-04 DD step 61549999 load imb.: force 23.3% Step Time Lambda 61550000 1231000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92985e+03 1.18452e+04 1.66425e+01 4.99372e+01 -8.90052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35919e+04 -1.49144e+04 -1.22670e+05 3.05714e+04 -9.20985e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 -4.06528e+01 1.91828e-04 DD step 61554999 load imb.: force 22.6% Step Time Lambda 61555000 1231100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21152e+03 1.19378e+04 2.78098e+01 4.81207e+01 -8.91488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40021e+04 -1.51190e+04 -1.23045e+05 3.08163e+04 -9.22283e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -2.36925e+01 2.07180e-04 DD step 61559999 load imb.: force 23.8% Step Time Lambda 61560000 1231200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23129e+03 1.18448e+04 1.80621e+01 6.53950e+01 -8.89946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40059e+04 -1.49671e+04 -1.22808e+05 3.03702e+04 -9.24379e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 -3.06095e+01 1.90690e-04 DD step 61564999 load imb.: force 22.3% Step Time Lambda 61565000 1231300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05747e+03 1.21437e+04 8.29748e+00 5.30863e+01 -9.00962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39404e+04 -1.50457e+04 -1.23820e+05 3.06104e+04 -9.32092e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 -5.50638e+01 2.01099e-04 DD step 61569999 load imb.: force 23.7% Step Time Lambda 61570000 1231400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99545e+03 1.21141e+04 1.57827e+01 6.44009e+01 -9.00054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47985e+04 -1.51929e+04 -1.24807e+05 3.10488e+04 -9.37583e+04 Temperature Pressure (bar) Constr. rmsd 3.04096e+02 -2.04825e+01 2.05116e-04 DD step 61574999 load imb.: force 20.3% Step Time Lambda 61575000 1231500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06155e+03 1.18408e+04 1.12959e+01 5.81381e+01 -8.93729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44464e+04 -1.49626e+04 -1.23810e+05 3.04900e+04 -9.33201e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 6.28475e+01 1.94334e-04 DD step 61579999 load imb.: force 23.8% Step Time Lambda 61580000 1231600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93165e+03 1.20423e+04 2.92965e+01 6.53520e+01 -8.92564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.50415e+04 -1.23144e+05 3.07509e+04 -9.23928e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -1.02259e+00 1.90771e-04 DD step 61584999 load imb.: force 22.8% Step Time Lambda 61585000 1231700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22859e+03 1.18074e+04 1.68328e+01 5.04785e+01 -8.93428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43306e+04 -1.50489e+04 -1.23619e+05 3.07721e+04 -9.28470e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 -2.74355e+01 1.86576e-04 DD step 61589999 load imb.: force 26.8% Step Time Lambda 61590000 1231800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14413e+03 1.18249e+04 1.26777e+01 5.27324e+01 -8.95257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35470e+04 -1.49692e+04 -1.23007e+05 3.05097e+04 -9.24977e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 -5.63459e+00 1.96342e-04 DD step 61594999 load imb.: force 23.3% Step Time Lambda 61595000 1231900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01908e+03 1.20436e+04 2.29508e+01 6.46982e+01 -8.91948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39637e+04 -1.49383e+04 -1.22946e+05 3.06375e+04 -9.23090e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 8.67842e+01 1.95166e-04 DD step 61599999 load imb.: force 23.2% Step Time Lambda 61600000 1232000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17627e+03 1.19502e+04 3.03725e+01 6.31897e+01 -9.05087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37806e+04 -1.50867e+04 -1.24156e+05 3.09021e+04 -9.32539e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 -6.43598e+01 1.95150e-04 DD step 61604999 load imb.: force 25.4% Step Time Lambda 61605000 1232100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24700e+03 1.20289e+04 1.10884e+01 5.08085e+01 -8.95339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43196e+04 -1.51425e+04 -1.23658e+05 3.10146e+04 -9.26435e+04 Temperature Pressure (bar) Constr. rmsd 3.03760e+02 9.42451e+01 2.04522e-04 DD step 61609999 load imb.: force 21.8% Step Time Lambda 61610000 1232200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23281e+03 1.19804e+04 1.74700e+01 5.10973e+01 -8.95586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42990e+04 -1.51330e+04 -1.23709e+05 3.05299e+04 -9.31789e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 3.33866e+01 1.90311e-04 DD step 61614999 load imb.: force 28.1% Step Time Lambda 61615000 1232300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07197e+03 1.19710e+04 1.77503e+01 4.84640e+01 -8.90268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38276e+04 -1.50821e+04 -1.22827e+05 3.02149e+04 -9.26124e+04 Temperature Pressure (bar) Constr. rmsd 2.95928e+02 3.46392e+01 1.89941e-04 DD step 61619999 load imb.: force 24.3% Step Time Lambda 61620000 1232400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03599e+03 1.16971e+04 1.87535e+01 3.19021e+01 -8.93989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36898e+04 -1.50112e+04 -1.23316e+05 3.08893e+04 -9.24268e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 2.47506e+00 2.08581e-04 DD step 61624999 load imb.: force 19.7% Step Time Lambda 61625000 1232500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90170e+03 1.21023e+04 1.32340e+01 9.07277e+01 -8.88732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41823e+04 -1.51221e+04 -1.23070e+05 3.11146e+04 -9.19551e+04 Temperature Pressure (bar) Constr. rmsd 3.04739e+02 -2.24052e+00 2.02909e-04 DD step 61629999 load imb.: force 27.1% Step Time Lambda 61630000 1232600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15717e+03 1.17849e+04 1.52569e+01 5.82178e+01 -8.91640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41182e+04 -1.50576e+04 -1.23324e+05 3.11297e+04 -9.21946e+04 Temperature Pressure (bar) Constr. rmsd 3.04888e+02 -3.96685e+01 1.93874e-04 DD step 61634999 load imb.: force 22.4% Step Time Lambda 61635000 1232700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97108e+03 1.18504e+04 2.21077e+01 5.76940e+01 -8.89585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44843e+04 -1.48819e+04 -1.23423e+05 3.09950e+04 -9.24284e+04 Temperature Pressure (bar) Constr. rmsd 3.03568e+02 4.00653e+01 2.07146e-04 DD step 61639999 load imb.: force 22.7% Step Time Lambda 61640000 1232800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15473e+03 1.17327e+04 1.41515e+01 6.88208e+01 -8.89777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37102e+04 -1.49158e+04 -1.22633e+05 3.09477e+04 -9.16855e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 1.68060e+01 2.00092e-04 DD step 61644999 load imb.: force 25.8% Step Time Lambda 61645000 1232900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99879e+03 1.19725e+04 8.98173e+00 4.50589e+01 -8.90036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39036e+04 -1.50422e+04 -1.22924e+05 3.07996e+04 -9.21245e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 -1.13659e+02 2.01066e-04 DD step 61649999 load imb.: force 23.3% Step Time Lambda 61650000 1233000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93834e+03 1.18365e+04 1.45769e+01 5.67223e+01 -8.90955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38331e+04 -1.48768e+04 -1.22959e+05 3.06716e+04 -9.22877e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 3.71631e+01 1.85647e-04 DD step 61654999 load imb.: force 23.5% Step Time Lambda 61655000 1233100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02661e+03 1.21416e+04 1.14327e+01 4.77121e+01 -8.92138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37476e+04 -1.50755e+04 -1.22810e+05 3.09302e+04 -9.18793e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 -8.04905e+01 1.95349e-04 DD step 61659999 load imb.: force 26.8% Step Time Lambda 61660000 1233200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15663e+03 1.18444e+04 9.48724e+00 8.32568e+01 -8.96866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42621e+04 -1.50919e+04 -1.23947e+05 3.07918e+04 -9.31550e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 1.51073e+01 2.00700e-04 DD step 61664999 load imb.: force 21.2% Step Time Lambda 61665000 1233300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90157e+03 1.18508e+04 1.44816e+01 4.50497e+01 -8.99657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37188e+04 -1.49533e+04 -1.23826e+05 3.04911e+04 -9.33347e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 -2.52900e+00 1.94358e-04 DD step 61669999 load imb.: force 26.3% Step Time Lambda 61670000 1233400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05626e+03 1.18518e+04 1.55800e+01 5.29157e+01 -8.97102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34436e+04 -1.48517e+04 -1.23029e+05 3.01481e+04 -9.28809e+04 Temperature Pressure (bar) Constr. rmsd 2.95274e+02 -4.80287e+01 1.99500e-04 DD step 61674999 load imb.: force 24.1% Step Time Lambda 61675000 1233500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01494e+03 1.20761e+04 1.38769e+01 4.85057e+01 -8.99453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.52586e+04 -1.24337e+05 3.08763e+04 -9.34609e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 -2.19245e+01 1.98385e-04 DD step 61679999 load imb.: force 21.4% Step Time Lambda 61680000 1233600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13960e+03 1.18915e+04 2.47245e+01 5.79917e+01 -8.93099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43441e+04 -1.51017e+04 -1.23642e+05 3.02782e+04 -9.33638e+04 Temperature Pressure (bar) Constr. rmsd 2.96548e+02 -8.12229e+01 2.01882e-04 DD step 61684999 load imb.: force 21.0% Step Time Lambda 61685000 1233700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97023e+03 1.18317e+04 2.82930e+01 3.98043e+01 -8.94561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41795e+04 -1.48916e+04 -1.23657e+05 3.06454e+04 -9.30117e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 7.66139e+01 1.90103e-04 DD step 61689999 load imb.: force 23.8% Step Time Lambda 61690000 1233800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06580e+03 1.20956e+04 2.06491e+01 6.47899e+01 -8.95473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42720e+04 -1.50917e+04 -1.23664e+05 3.09294e+04 -9.27347e+04 Temperature Pressure (bar) Constr. rmsd 3.02926e+02 -8.41512e+00 1.95699e-04 DD step 61694999 load imb.: force 23.8% Step Time Lambda 61695000 1233900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12852e+03 1.19850e+04 1.69568e+01 5.89912e+01 -8.91957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48097e+04 -1.51289e+04 -1.23945e+05 3.08565e+04 -9.30882e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 -5.93238e+00 1.99681e-04 DD step 61699999 load imb.: force 23.7% Step Time Lambda 61700000 1234000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12946e+03 1.18569e+04 1.90022e+01 5.56215e+01 -8.89908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41385e+04 -1.51715e+04 -1.23240e+05 3.07074e+04 -9.25324e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 -2.82305e+01 2.03016e-04 DD step 61704999 load imb.: force 28.2% Step Time Lambda 61705000 1234100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41120e+03 1.20797e+04 5.84834e+00 7.37088e+01 -8.83909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43493e+04 -1.50648e+04 -1.22234e+05 3.06679e+04 -9.15666e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 5.82664e+01 1.99306e-04 DD step 61709999 load imb.: force 28.4% Step Time Lambda 61710000 1234200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92686e+03 1.19702e+04 1.02437e+01 4.53576e+01 -8.92477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41285e+04 -1.51196e+04 -1.23543e+05 3.07130e+04 -9.28302e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 1.03449e+01 1.88216e-04 DD step 61714999 load imb.: force 23.7% Step Time Lambda 61715000 1234300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07749e+03 1.18967e+04 2.32895e+01 5.45578e+01 -8.91386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40510e+04 -1.49910e+04 -1.23129e+05 3.02438e+04 -9.28849e+04 Temperature Pressure (bar) Constr. rmsd 2.96211e+02 2.73338e+01 1.90837e-04 DD step 61719999 load imb.: force 23.8% Step Time Lambda 61720000 1234400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01769e+03 1.18437e+04 6.43492e+00 4.22979e+01 -8.92392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41548e+04 -1.50202e+04 -1.23504e+05 3.05101e+04 -9.29939e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 7.83791e+00 2.01566e-04 DD step 61724999 load imb.: force 23.5% Step Time Lambda 61725000 1234500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11586e+03 1.19963e+04 2.38389e+01 6.60322e+01 -8.97407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35627e+04 -1.49608e+04 -1.23062e+05 3.06019e+04 -9.24602e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 -5.05471e+01 1.87497e-04 DD step 61729999 load imb.: force 23.8% Step Time Lambda 61730000 1234600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08370e+03 1.21174e+04 1.27360e+01 6.92117e+01 -8.91041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38732e+04 -1.50649e+04 -1.22759e+05 3.06786e+04 -9.20806e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 -1.71654e+01 1.99382e-04 DD step 61734999 load imb.: force 23.5% Step Time Lambda 61735000 1234700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03674e+03 1.21693e+04 1.46562e+01 3.65045e+01 -8.91859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46851e+04 -1.52217e+04 -1.23835e+05 3.08634e+04 -9.29721e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 7.01196e+01 2.05602e-04 Writing checkpoint, step 61738210 at Thu Apr 2 14:40:04 2015 DD step 61739999 load imb.: force 22.3% Step Time Lambda 61740000 1234800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96889e+03 1.17886e+04 8.34638e+00 6.98937e+01 -8.96692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40964e+04 -1.49283e+04 -1.23858e+05 3.08806e+04 -9.29775e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 1.19436e+01 1.95016e-04 DD step 61744999 load imb.: force 22.0% Step Time Lambda 61745000 1234900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11260e+03 1.20250e+04 3.43313e+01 5.72013e+01 -8.96089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38097e+04 -1.50464e+04 -1.23236e+05 3.08952e+04 -9.23406e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 5.70793e+00 1.94175e-04 DD step 61749999 load imb.: force 22.2% Step Time Lambda 61750000 1235000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14656e+03 1.20787e+04 1.59033e+01 5.63192e+01 -8.90584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39604e+04 -1.51998e+04 -1.22921e+05 3.08273e+04 -9.20938e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 -7.05745e+01 2.08328e-04 DD step 61754999 load imb.: force 21.9% Step Time Lambda 61755000 1235100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24405e+03 1.16341e+04 1.32889e+01 5.87544e+01 -8.97657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37921e+04 -1.49620e+04 -1.23570e+05 3.10153e+04 -9.25542e+04 Temperature Pressure (bar) Constr. rmsd 3.03767e+02 -4.72687e+01 1.89515e-04 DD step 61759999 load imb.: force 25.6% Step Time Lambda 61760000 1235200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22296e+03 1.18026e+04 1.36925e+01 6.52593e+01 -9.00741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35418e+04 -1.50781e+04 -1.23589e+05 3.07334e+04 -9.28561e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -8.28286e+00 1.97453e-04 DD step 61764999 load imb.: force 19.2% Step Time Lambda 61765000 1235300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06783e+03 1.19764e+04 1.85180e+01 7.24614e+01 -8.94269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38307e+04 -1.50710e+04 -1.23193e+05 3.06977e+04 -9.24956e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 3.03151e+01 1.93743e-04 DD step 61769999 load imb.: force 20.7% Step Time Lambda 61770000 1235400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02800e+03 1.19982e+04 1.22699e+01 4.64275e+01 -8.94252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38260e+04 -1.49839e+04 -1.23150e+05 3.10399e+04 -9.21103e+04 Temperature Pressure (bar) Constr. rmsd 3.04008e+02 -5.67420e+01 2.06390e-04 DD step 61774999 load imb.: force 24.1% Step Time Lambda 61775000 1235500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13359e+03 1.17896e+04 1.07700e+01 6.13691e+01 -8.89699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40315e+04 -1.50044e+04 -1.23010e+05 3.03545e+04 -9.26560e+04 Temperature Pressure (bar) Constr. rmsd 2.97295e+02 9.69278e+01 1.93948e-04 DD step 61779999 load imb.: force 22.5% Step Time Lambda 61780000 1235600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28552e+03 1.18689e+04 1.31551e+01 6.94980e+01 -8.95303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38888e+04 -1.50920e+04 -1.23274e+05 3.10475e+04 -9.22265e+04 Temperature Pressure (bar) Constr. rmsd 3.04082e+02 -4.43206e+01 1.93000e-04 DD step 61784999 load imb.: force 26.3% Step Time Lambda 61785000 1235700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99316e+03 1.18937e+04 1.80829e+01 7.19852e+01 -8.93236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39559e+04 -1.50344e+04 -1.23337e+05 3.03585e+04 -9.29785e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 -4.46803e+01 1.89490e-04 DD step 61789999 load imb.: force 22.6% Step Time Lambda 61790000 1235800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07872e+03 1.19199e+04 7.13125e+00 5.53829e+01 -8.94447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36198e+04 -1.50075e+04 -1.23011e+05 3.07807e+04 -9.22302e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 6.53725e+01 1.92729e-04 DD step 61794999 load imb.: force 22.8% Step Time Lambda 61795000 1235900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02863e+03 1.17754e+04 9.24156e+00 5.36206e+01 -8.88633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41100e+04 -1.49556e+04 -1.23062e+05 3.10353e+04 -9.20267e+04 Temperature Pressure (bar) Constr. rmsd 3.03963e+02 1.33657e+01 1.93082e-04 DD step 61799999 load imb.: force 22.3% Step Time Lambda 61800000 1236000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00393e+03 1.16678e+04 1.52220e+01 5.95840e+01 -8.92216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33772e+04 -1.50358e+04 -1.22888e+05 3.05985e+04 -9.22896e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 3.29769e+01 2.02215e-04 DD step 61804999 load imb.: force 26.4% Step Time Lambda 61805000 1236100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15021e+03 1.19257e+04 2.22533e+01 6.07023e+01 -8.93612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36661e+04 -1.50602e+04 -1.22929e+05 3.03079e+04 -9.26207e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 1.46413e+01 1.87775e-04 DD step 61809999 load imb.: force 24.9% Step Time Lambda 61810000 1236200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91869e+03 1.17567e+04 1.81163e+01 6.59764e+01 -8.97450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45966e+04 -1.49599e+04 -1.24542e+05 3.03732e+04 -9.41690e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 2.63706e+01 1.97661e-04 DD step 61814999 load imb.: force 19.9% Step Time Lambda 61815000 1236300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06988e+03 1.18013e+04 8.71590e+00 4.68144e+01 -8.91855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41886e+04 -1.50173e+04 -1.23465e+05 3.04322e+04 -9.30326e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 -1.21427e+01 1.89936e-04 DD step 61819999 load imb.: force 21.5% Step Time Lambda 61820000 1236400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89758e+03 1.18676e+04 1.41564e+01 6.62195e+01 -8.92582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39752e+04 -1.50294e+04 -1.23417e+05 3.09001e+04 -9.25172e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 -6.93912e+01 2.01682e-04 DD step 61824999 load imb.: force 22.9% Step Time Lambda 61825000 1236500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92923e+03 1.21312e+04 7.14675e+00 4.99396e+01 -8.93740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40197e+04 -1.50556e+04 -1.23332e+05 3.08088e+04 -9.25230e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -5.68117e+01 2.04245e-04 DD step 61829999 load imb.: force 24.3% Step Time Lambda 61830000 1236600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01368e+03 1.18331e+04 1.02586e+01 6.60809e+01 -8.90131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35967e+04 -1.49701e+04 -1.22657e+05 2.98907e+04 -9.27661e+04 Temperature Pressure (bar) Constr. rmsd 2.92752e+02 -1.75234e+01 1.80344e-04 DD step 61834999 load imb.: force 21.6% Step Time Lambda 61835000 1236700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01594e+03 1.18337e+04 9.44827e+00 7.09595e+01 -8.87732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46672e+04 -1.51714e+04 -1.23682e+05 3.05009e+04 -9.31809e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 7.52157e+01 2.08691e-04 DD step 61839999 load imb.: force 22.2% Step Time Lambda 61840000 1236800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03588e+03 1.19158e+04 2.68542e+01 5.40151e+01 -8.92899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35269e+04 -1.50743e+04 -1.22859e+05 3.05501e+04 -9.23084e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 -9.49568e+01 1.95145e-04 DD step 61844999 load imb.: force 21.4% Step Time Lambda 61845000 1236900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14773e+03 1.17113e+04 1.28001e+01 5.84331e+01 -8.95105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40538e+04 -1.49986e+04 -1.23633e+05 3.06849e+04 -9.29477e+04 Temperature Pressure (bar) Constr. rmsd 3.00531e+02 -4.12034e+01 1.94887e-04 DD step 61849999 load imb.: force 25.8% Step Time Lambda 61850000 1237000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22216e+03 1.19201e+04 1.70934e+01 4.71554e+01 -8.93842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35001e+04 -1.51033e+04 -1.22781e+05 3.00224e+04 -9.27588e+04 Temperature Pressure (bar) Constr. rmsd 2.94043e+02 -3.71128e+01 1.89140e-04 DD step 61854999 load imb.: force 25.5% Step Time Lambda 61855000 1237100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13646e+03 1.17910e+04 8.52727e+00 7.78147e+01 -8.91965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43454e+04 -1.50760e+04 -1.23604e+05 3.03617e+04 -9.32424e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 6.16125e+01 1.92159e-04 DD step 61859999 load imb.: force 22.7% Step Time Lambda 61860000 1237200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99246e+03 1.17728e+04 3.67497e+01 7.17873e+01 -8.89412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38322e+04 -1.49493e+04 -1.22849e+05 3.07493e+04 -9.20996e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 6.79244e+00 1.97375e-04 DD step 61864999 load imb.: force 21.3% Step Time Lambda 61865000 1237300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24816e+03 1.19089e+04 1.45125e+01 7.37185e+01 -8.91970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37516e+04 -1.50501e+04 -1.22753e+05 3.08144e+04 -9.19390e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -1.15516e+01 1.93146e-04 DD step 61869999 load imb.: force 23.9% Step Time Lambda 61870000 1237400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87765e+03 1.17491e+04 3.03047e+01 6.39821e+01 -8.98766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36279e+04 -1.49452e+04 -1.23729e+05 3.11106e+04 -9.26181e+04 Temperature Pressure (bar) Constr. rmsd 3.04700e+02 -9.28194e+01 2.01851e-04 DD step 61874999 load imb.: force 22.1% Step Time Lambda 61875000 1237500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20039e+03 1.22005e+04 1.15104e+01 6.45681e+01 -8.95996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.51990e+04 -1.23769e+05 3.07778e+04 -9.29910e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 3.07168e+01 2.01403e-04 DD step 61879999 load imb.: force 21.4% Step Time Lambda 61880000 1237600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01817e+03 1.18224e+04 2.02115e+01 4.90713e+01 -8.97464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40287e+04 -1.49785e+04 -1.23844e+05 3.06449e+04 -9.31988e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 3.43231e+01 1.92786e-04 DD step 61884999 load imb.: force 22.3% Step Time Lambda 61885000 1237700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95432e+03 1.17021e+04 2.65218e+01 5.55736e+01 -8.91518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43340e+04 -1.50593e+04 -1.23806e+05 3.12302e+04 -9.25763e+04 Temperature Pressure (bar) Constr. rmsd 3.05872e+02 7.15980e+01 2.03125e-04 DD step 61889999 load imb.: force 23.8% Step Time Lambda 61890000 1237800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07530e+03 1.17622e+04 2.21315e+01 5.30265e+01 -8.89498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42822e+04 -1.50135e+04 -1.23333e+05 3.11817e+04 -9.21511e+04 Temperature Pressure (bar) Constr. rmsd 3.05397e+02 -1.55178e+01 2.00332e-04 DD step 61894999 load imb.: force 25.3% Step Time Lambda 61895000 1237900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11521e+03 1.17074e+04 1.12782e+01 5.73353e+01 -8.90002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42176e+04 -1.50519e+04 -1.23379e+05 3.08428e+04 -9.25358e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 1.10617e+02 2.11746e-04 DD step 61899999 load imb.: force 26.2% Step Time Lambda 61900000 1238000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95757e+03 1.18234e+04 4.40639e+01 6.30395e+01 -8.95701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35558e+04 -1.48502e+04 -1.23088e+05 3.01125e+04 -9.29755e+04 Temperature Pressure (bar) Constr. rmsd 2.94925e+02 -5.69385e+01 2.00615e-04 DD step 61904999 load imb.: force 23.0% Step Time Lambda 61905000 1238100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10428e+03 1.18696e+04 1.88533e+01 7.26176e+01 -8.94705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42432e+04 -1.51786e+04 -1.23827e+05 3.01263e+04 -9.37006e+04 Temperature Pressure (bar) Constr. rmsd 2.95061e+02 3.82998e+00 2.04863e-04 DD step 61909999 load imb.: force 22.8% Step Time Lambda 61910000 1238200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90261e+03 1.18230e+04 1.20082e+01 6.55905e+01 -8.92809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39576e+04 -1.48401e+04 -1.23275e+05 3.07193e+04 -9.25560e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 1.93858e+01 2.04296e-04 DD step 61914999 load imb.: force 24.6% Step Time Lambda 61915000 1238300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07061e+03 1.20689e+04 8.76359e+00 7.09600e+01 -8.93113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40635e+04 -1.51828e+04 -1.23338e+05 3.06377e+04 -9.27007e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 -2.55298e+01 1.92496e-04 DD step 61919999 load imb.: force 24.8% Step Time Lambda 61920000 1238400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10437e+03 1.16821e+04 1.50330e+01 7.18820e+01 -8.95465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32077e+04 -1.49612e+04 -1.22842e+05 3.07915e+04 -9.20505e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 -7.34419e+00 1.96197e-04 DD step 61924999 load imb.: force 23.4% Step Time Lambda 61925000 1238500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86518e+03 1.18921e+04 1.35007e+01 6.78772e+01 -8.88695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.49734e+04 -1.22937e+05 3.04384e+04 -9.24990e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 1.42964e+01 2.01297e-04 DD step 61929999 load imb.: force 23.6% Step Time Lambda 61930000 1238600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89970e+03 1.19282e+04 1.18590e+01 4.15213e+01 -8.89953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38313e+04 -1.48918e+04 -1.22837e+05 3.08878e+04 -9.19493e+04 Temperature Pressure (bar) Constr. rmsd 3.02519e+02 -4.77277e+01 2.00387e-04 DD step 61934999 load imb.: force 22.8% Step Time Lambda 61935000 1238700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08220e+03 1.18591e+04 1.23514e+01 4.90186e+01 -8.96685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32077e+04 -1.49576e+04 -1.22831e+05 3.08984e+04 -9.19326e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 -1.72653e+01 1.89120e-04 DD step 61939999 load imb.: force 25.5% Step Time Lambda 61940000 1238800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94184e+03 1.17281e+04 1.36768e+01 5.02643e+01 -8.95783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39554e+04 -1.48538e+04 -1.23654e+05 3.03202e+04 -9.33334e+04 Temperature Pressure (bar) Constr. rmsd 2.96959e+02 5.08365e+00 1.92377e-04 DD step 61944999 load imb.: force 21.5% Step Time Lambda 61945000 1238900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27035e+03 1.16659e+04 2.03086e+01 7.29366e+01 -8.96544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34947e+04 -1.49844e+04 -1.23104e+05 3.08195e+04 -9.22845e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 3.22069e-01 2.02865e-04 DD step 61949999 load imb.: force 22.7% Step Time Lambda 61950000 1239000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97641e+03 1.18790e+04 2.08990e+01 5.05193e+01 -8.94336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41329e+04 -1.49498e+04 -1.23589e+05 3.06953e+04 -9.28941e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 7.31276e+01 1.94589e-04 DD step 61954999 load imb.: force 19.6% Step Time Lambda 61955000 1239100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01980e+03 1.18991e+04 2.10074e+01 3.95493e+01 -8.88244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41004e+04 -1.51171e+04 -1.23062e+05 3.08888e+04 -9.21737e+04 Temperature Pressure (bar) Constr. rmsd 3.02528e+02 -5.53032e+01 2.06645e-04 DD step 61959999 load imb.: force 25.5% Step Time Lambda 61960000 1239200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97814e+03 1.19499e+04 3.57993e+01 6.59362e+01 -8.85939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43114e+04 -1.50574e+04 -1.22933e+05 3.05224e+04 -9.24106e+04 Temperature Pressure (bar) Constr. rmsd 2.98940e+02 1.59843e+01 2.03179e-04 DD step 61964999 load imb.: force 22.3% Step Time Lambda 61965000 1239300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08046e+03 1.18560e+04 1.84964e+01 6.27631e+01 -8.90807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37227e+04 -1.49890e+04 -1.22775e+05 3.03771e+04 -9.23975e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 8.09126e+00 1.94984e-04 DD step 61969999 load imb.: force 21.9% Step Time Lambda 61970000 1239400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97238e+03 1.16368e+04 1.58102e+01 6.73785e+01 -8.92180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41384e+04 -1.49310e+04 -1.23595e+05 3.02620e+04 -9.33329e+04 Temperature Pressure (bar) Constr. rmsd 2.96390e+02 -1.10965e+01 1.94216e-04 DD step 61974999 load imb.: force 23.3% Step Time Lambda 61975000 1239500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98726e+03 1.19846e+04 1.04991e+01 5.61431e+01 -8.94500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40463e+04 -1.51762e+04 -1.23634e+05 3.09330e+04 -9.27010e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 -1.52829e+02 2.03104e-04 DD step 61979999 load imb.: force 22.2% Step Time Lambda 61980000 1239600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90139e+03 1.18687e+04 2.62832e+01 4.70776e+01 -8.99934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36500e+04 -1.49666e+04 -1.23767e+05 3.08267e+04 -9.29399e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 -5.34060e+01 2.12373e-04 DD step 61984999 load imb.: force 22.6% Step Time Lambda 61985000 1239700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00038e+03 1.18797e+04 1.40971e+01 6.93020e+01 -8.91728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40238e+04 -1.49630e+04 -1.23196e+05 3.04984e+04 -9.26977e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 5.95607e+01 2.06865e-04 DD step 61989999 load imb.: force 24.5% Step Time Lambda 61990000 1239800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04865e+03 1.18363e+04 1.14116e+01 6.37552e+01 -8.90719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.50591e+04 -1.23170e+05 3.09970e+04 -9.21726e+04 Temperature Pressure (bar) Constr. rmsd 3.03588e+02 1.39593e+01 1.95476e-04 DD step 61994999 load imb.: force 23.4% Step Time Lambda 61995000 1239900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81745e+03 1.18830e+04 2.19927e+01 8.55058e+01 -8.84092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46191e+04 -1.51086e+04 -1.23329e+05 3.08871e+04 -9.24419e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 7.82656e+01 1.96191e-04 DD step 61999999 load imb.: force 23.3% Step Time Lambda 62000000 1240000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02543e+03 1.20736e+04 1.69653e+01 5.14255e+01 -8.89544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45116e+04 -1.51402e+04 -1.23439e+05 3.05239e+04 -9.29148e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 -2.20512e+01 1.88988e-04 DD step 62004999 load imb.: force 24.2% Step Time Lambda 62005000 1240100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86591e+03 1.18696e+04 3.13941e+01 6.88701e+01 -8.90977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36216e+04 -1.49937e+04 -1.22877e+05 3.06716e+04 -9.22057e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 4.54542e+01 1.98033e-04 DD step 62009999 load imb.: force 23.0% Step Time Lambda 62010000 1240200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94942e+03 1.17267e+04 1.25613e+01 5.92540e+01 -8.89261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39842e+04 -1.49307e+04 -1.23093e+05 3.06837e+04 -9.24094e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 -1.45935e+01 2.04093e-04 DD step 62014999 load imb.: force 23.4% Step Time Lambda 62015000 1240300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96304e+03 1.19007e+04 2.94451e+01 6.79345e+01 -8.84217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41752e+04 -1.50434e+04 -1.22679e+05 3.10179e+04 -9.16614e+04 Temperature Pressure (bar) Constr. rmsd 3.03793e+02 7.51665e+01 2.07715e-04 DD step 62019999 load imb.: force 22.8% Step Time Lambda 62020000 1240400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00378e+03 1.18697e+04 1.89664e+01 7.04652e+01 -8.93737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38175e+04 -1.47842e+04 -1.23012e+05 3.09238e+04 -9.20886e+04 Temperature Pressure (bar) Constr. rmsd 3.02871e+02 -5.73503e+01 1.99025e-04 DD step 62024999 load imb.: force 24.3% Step Time Lambda 62025000 1240500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05468e+03 1.19333e+04 2.44004e+01 5.85444e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39572e+04 -1.50191e+04 -1.23047e+05 3.06925e+04 -9.23544e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 -1.22371e+01 1.88084e-04 DD step 62029999 load imb.: force 24.0% Step Time Lambda 62030000 1240600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82096e+03 1.20348e+04 1.15380e+01 9.74345e+01 -8.91849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38394e+04 -1.50269e+04 -1.23086e+05 3.07841e+04 -9.23024e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -8.75837e+01 1.96500e-04 DD step 62034999 load imb.: force 23.1% Step Time Lambda 62035000 1240700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01709e+03 1.17981e+04 1.19572e+01 5.24706e+01 -8.95913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42106e+04 -1.50284e+04 -1.23951e+05 3.03460e+04 -9.36047e+04 Temperature Pressure (bar) Constr. rmsd 2.97212e+02 4.20096e+01 1.95020e-04 DD step 62039999 load imb.: force 25.2% Step Time Lambda 62040000 1240800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88864e+03 1.20955e+04 1.42433e+01 8.20876e+01 -8.93612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38470e+04 -1.49903e+04 -1.23118e+05 3.09947e+04 -9.21233e+04 Temperature Pressure (bar) Constr. rmsd 3.03565e+02 -2.04974e+01 2.00514e-04 DD step 62044999 load imb.: force 24.2% Step Time Lambda 62045000 1240900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95114e+03 1.21011e+04 2.00124e+01 4.85318e+01 -8.91640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49787e+04 -1.51518e+04 -1.24174e+05 3.07017e+04 -9.34721e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 1.71486e+01 1.86704e-04 DD step 62049999 load imb.: force 21.2% Step Time Lambda 62050000 1241000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11478e+03 1.20672e+04 1.23688e+01 4.29285e+01 -8.94929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36935e+04 -1.51463e+04 -1.23095e+05 3.14530e+04 -9.16424e+04 Temperature Pressure (bar) Constr. rmsd 3.08054e+02 1.03399e+01 2.07598e-04 DD step 62054999 load imb.: force 23.8% Step Time Lambda 62055000 1241100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00975e+03 1.20455e+04 9.55547e+00 6.94909e+01 -8.91049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43468e+04 -1.50174e+04 -1.23335e+05 3.06207e+04 -9.27141e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 -1.09781e+02 2.03760e-04 DD step 62059999 load imb.: force 29.1% Step Time Lambda 62060000 1241200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94947e+03 1.18213e+04 1.63784e+01 4.21655e+01 -8.86428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41199e+04 -1.49774e+04 -1.22911e+05 3.00701e+04 -9.28406e+04 Temperature Pressure (bar) Constr. rmsd 2.94510e+02 -2.80301e+01 1.93360e-04 DD step 62064999 load imb.: force 22.6% Step Time Lambda 62065000 1241300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25844e+03 1.17692e+04 1.08516e+01 5.91327e+01 -8.94585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34357e+04 -1.50460e+04 -1.22843e+05 3.06842e+04 -9.21583e+04 Temperature Pressure (bar) Constr. rmsd 3.00525e+02 -1.74636e+00 1.91369e-04 DD step 62069999 load imb.: force 24.6% Step Time Lambda 62070000 1241400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04082e+03 1.21235e+04 1.89008e+01 5.19946e+01 -8.87704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43921e+04 -1.51813e+04 -1.23109e+05 3.07653e+04 -9.23432e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 -7.51761e+01 2.04285e-04 DD step 62074999 load imb.: force 24.3% Step Time Lambda 62075000 1241500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92025e+03 1.18180e+04 1.63045e+01 6.59384e+01 -8.94006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39245e+04 -1.50137e+04 -1.23518e+05 3.07676e+04 -9.27506e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 -5.63157e+01 1.96149e-04 DD step 62079999 load imb.: force 23.2% Step Time Lambda 62080000 1241600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06355e+03 1.17666e+04 7.55503e+00 5.11399e+01 -8.99280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40035e+04 -1.49928e+04 -1.24036e+05 3.05464e+04 -9.34891e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 4.57126e+00 1.86339e-04 DD step 62084999 load imb.: force 27.3% Step Time Lambda 62085000 1241700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97758e+03 1.17032e+04 8.56284e+00 5.94723e+01 -8.88651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39602e+04 -1.48724e+04 -1.22949e+05 3.05629e+04 -9.23861e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 -1.15301e+01 2.03840e-04 DD step 62089999 load imb.: force 25.4% Step Time Lambda 62090000 1241800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99326e+03 1.18634e+04 1.71325e+01 5.64616e+01 -8.89589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37163e+04 -1.50088e+04 -1.22754e+05 3.10025e+04 -9.17513e+04 Temperature Pressure (bar) Constr. rmsd 3.03642e+02 5.59311e+01 2.01716e-04 DD step 62094999 load imb.: force 23.8% Step Time Lambda 62095000 1241900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12724e+03 1.19323e+04 2.28194e+01 4.92193e+01 -8.90688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49566e+04 -1.52136e+04 -1.24107e+05 3.07394e+04 -9.33681e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 -8.72574e+01 1.88182e-04 DD step 62099999 load imb.: force 22.2% Step Time Lambda 62100000 1242000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00870e+03 1.19022e+04 8.06171e+00 7.06101e+01 -8.90718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39460e+04 -1.49988e+04 -1.23027e+05 3.09119e+04 -9.21151e+04 Temperature Pressure (bar) Constr. rmsd 3.02754e+02 -9.01558e+01 1.96965e-04 DD step 62104999 load imb.: force 23.5% Step Time Lambda 62105000 1242100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01534e+03 1.19709e+04 1.12609e+01 5.20249e+01 -8.96615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35221e+04 -1.49252e+04 -1.23059e+05 3.09559e+04 -9.21034e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 2.80895e+00 2.04051e-04 DD step 62109999 load imb.: force 20.4% Step Time Lambda 62110000 1242200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04305e+03 1.20250e+04 1.39878e+01 6.15236e+01 -8.95775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42612e+04 -1.52431e+04 -1.23938e+05 3.05678e+04 -9.33704e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 2.83465e+01 1.82967e-04 DD step 62114999 load imb.: force 30.0% Step Time Lambda 62115000 1242300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03657e+03 1.19353e+04 1.96653e+01 3.75680e+01 -8.96507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38945e+04 -1.49371e+04 -1.23453e+05 3.05892e+04 -9.28640e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 -6.32937e+00 1.97195e-04 DD step 62119999 load imb.: force 28.1% Step Time Lambda 62120000 1242400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05783e+03 1.20120e+04 8.34930e+00 6.23075e+01 -8.93769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.51628e+04 -1.23868e+05 3.01022e+04 -9.37656e+04 Temperature Pressure (bar) Constr. rmsd 2.94824e+02 -2.06561e+01 1.90025e-04 DD step 62124999 load imb.: force 20.8% Step Time Lambda 62125000 1242500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21635e+03 1.18756e+04 1.56422e+01 6.93891e+01 -8.92186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39754e+04 -1.50017e+04 -1.23019e+05 3.06761e+04 -9.23427e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 4.98668e+01 2.00330e-04 DD step 62129999 load imb.: force 24.3% Step Time Lambda 62130000 1242600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04631e+03 1.18337e+04 8.22910e+00 5.73808e+01 -8.97498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36189e+04 -1.51050e+04 -1.23528e+05 3.10031e+04 -9.25250e+04 Temperature Pressure (bar) Constr. rmsd 3.03647e+02 -4.11883e+01 1.99359e-04 DD step 62134999 load imb.: force 23.5% Step Time Lambda 62135000 1242700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22859e+03 1.17949e+04 1.84778e+01 5.46656e+01 -8.97075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38864e+04 -1.51260e+04 -1.23623e+05 3.07206e+04 -9.29027e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 1.88479e+01 2.02728e-04 DD step 62139999 load imb.: force 23.5% Step Time Lambda 62140000 1242800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13914e+03 1.19312e+04 1.15710e+01 5.11970e+01 -8.88416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44206e+04 -1.51637e+04 -1.23293e+05 3.06781e+04 -9.26147e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -3.26834e+00 2.06664e-04 DD step 62144999 load imb.: force 27.0% Step Time Lambda 62145000 1242900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06936e+03 1.19524e+04 2.19956e+01 5.90363e+01 -8.92039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41285e+04 -1.51682e+04 -1.23398e+05 3.08466e+04 -9.25513e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 2.89348e+01 2.01678e-04 DD step 62149999 load imb.: force 29.4% Step Time Lambda 62150000 1243000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09084e+03 1.16727e+04 2.40110e+01 5.87093e+01 -8.90192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30653e+04 -1.49427e+04 -1.22181e+05 3.06154e+04 -9.15655e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 -3.91189e+01 1.97678e-04 DD step 62154999 load imb.: force 21.5% Step Time Lambda 62155000 1243100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09449e+03 1.20991e+04 2.22034e+01 4.36812e+01 -8.93582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42291e+04 -1.50429e+04 -1.23371e+05 3.06708e+04 -9.26999e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -6.70483e+01 2.02277e-04 DD step 62159999 load imb.: force 25.4% Step Time Lambda 62160000 1243200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05876e+03 1.19379e+04 1.76685e+01 4.94540e+01 -8.89669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33441e+04 -1.50361e+04 -1.22283e+05 3.09669e+04 -9.13165e+04 Temperature Pressure (bar) Constr. rmsd 3.03293e+02 -9.52380e-01 2.07930e-04 DD step 62164999 load imb.: force 23.2% Step Time Lambda 62165000 1243300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12291e+03 1.19180e+04 6.44817e+00 5.44783e+01 -8.90728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37603e+04 -1.49900e+04 -1.22721e+05 3.07111e+04 -9.20102e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 2.61688e+00 1.92045e-04 DD step 62169999 load imb.: force 22.6% Step Time Lambda 62170000 1243400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15175e+03 1.20089e+04 4.28674e+01 6.10772e+01 -8.90890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43195e+04 -1.50639e+04 -1.23208e+05 3.09380e+04 -9.22698e+04 Temperature Pressure (bar) Constr. rmsd 3.03010e+02 -4.65414e+01 1.92021e-04 DD step 62174999 load imb.: force 23.8% Step Time Lambda 62175000 1243500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18532e+03 1.18614e+04 2.92009e+01 7.59859e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36428e+04 -1.50782e+04 -1.22931e+05 3.02812e+04 -9.26500e+04 Temperature Pressure (bar) Constr. rmsd 2.96577e+02 -5.10213e+01 1.93352e-04 DD step 62179999 load imb.: force 21.8% Step Time Lambda 62180000 1243600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10514e+03 1.20980e+04 1.24833e+01 6.66726e+01 -8.93084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33619e+04 -1.50316e+04 -1.22420e+05 3.03141e+04 -9.21055e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 4.49999e+01 2.02217e-04 DD step 62184999 load imb.: force 23.9% Step Time Lambda 62185000 1243700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99005e+03 1.19847e+04 1.39500e+01 6.78500e+01 -8.92587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44998e+04 -1.50466e+04 -1.23749e+05 3.08311e+04 -9.29175e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 5.34683e+01 2.07052e-04 DD step 62189999 load imb.: force 25.6% Step Time Lambda 62190000 1243800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04788e+03 1.19096e+04 1.69254e+01 7.42602e+01 -8.86577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44083e+04 -1.50973e+04 -1.23115e+05 3.09117e+04 -9.22029e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 4.56485e+01 2.02334e-04 DD step 62194999 load imb.: force 23.6% Step Time Lambda 62195000 1243900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02806e+03 1.20182e+04 4.38325e+01 8.17346e+01 -8.89004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41130e+04 -1.49600e+04 -1.22802e+05 3.10867e+04 -9.17148e+04 Temperature Pressure (bar) Constr. rmsd 3.04467e+02 -1.53980e+01 2.16578e-04 DD step 62199999 load imb.: force 21.7% Step Time Lambda 62200000 1244000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22145e+03 1.18792e+04 2.38468e+01 5.86047e+01 -8.93751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42325e+04 -1.50625e+04 -1.23487e+05 3.01850e+04 -9.33019e+04 Temperature Pressure (bar) Constr. rmsd 2.95635e+02 5.03529e+01 1.91163e-04 Writing checkpoint, step 62202520 at Thu Apr 2 14:55:04 2015 DD step 62204999 load imb.: force 21.0% Step Time Lambda 62205000 1244100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08194e+03 1.20590e+04 3.20998e+01 7.30163e+01 -8.87540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47354e+04 -1.51526e+04 -1.23396e+05 3.04864e+04 -9.29096e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 -3.61462e+01 1.95814e-04 DD step 62209999 load imb.: force 23.7% Step Time Lambda 62210000 1244200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17361e+03 1.19786e+04 1.96416e+01 9.77834e+01 -8.94809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39128e+04 -1.50237e+04 -1.23148e+05 3.05392e+04 -9.26086e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 2.59347e+01 1.93178e-04 DD step 62214999 load imb.: force 22.7% Step Time Lambda 62215000 1244300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04117e+03 1.19607e+04 1.97010e+01 7.46788e+01 -8.92937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38345e+04 -1.51504e+04 -1.23182e+05 3.10707e+04 -9.21116e+04 Temperature Pressure (bar) Constr. rmsd 3.04310e+02 -9.62757e+00 2.09167e-04 DD step 62219999 load imb.: force 21.2% Step Time Lambda 62220000 1244400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85107e+03 1.16978e+04 1.28096e+01 3.88490e+01 -8.90483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34699e+04 -1.48794e+04 -1.22797e+05 3.06421e+04 -9.21549e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 -6.53108e+01 1.99786e-04 DD step 62224999 load imb.: force 21.6% Step Time Lambda 62225000 1244500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10569e+03 1.21174e+04 2.65436e+01 7.06391e+01 -8.94533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43449e+04 -1.51394e+04 -1.23617e+05 3.06349e+04 -9.29825e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 -1.71408e+01 1.87103e-04 DD step 62229999 load imb.: force 24.0% Step Time Lambda 62230000 1244600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25085e+03 1.18760e+04 2.18371e+01 6.38932e+01 -8.89774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.49762e+04 -1.22746e+05 3.06743e+04 -9.20716e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -3.69798e+01 2.00505e-04 DD step 62234999 load imb.: force 24.2% Step Time Lambda 62235000 1244700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05656e+03 1.18613e+04 1.43432e+01 7.85658e+01 -8.95061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35299e+04 -1.49999e+04 -1.23025e+05 3.07120e+04 -9.23132e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 3.44140e+01 1.97459e-04 DD step 62239999 load imb.: force 24.7% Step Time Lambda 62240000 1244800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93180e+03 1.20843e+04 1.42345e+01 7.46419e+01 -8.93663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42171e+04 -1.50716e+04 -1.23550e+05 3.07637e+04 -9.27863e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -2.84092e+00 2.01778e-04 DD step 62244999 load imb.: force 24.5% Step Time Lambda 62245000 1244900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94789e+03 1.19384e+04 1.90073e+01 5.78833e+01 -8.92292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38204e+04 -1.50038e+04 -1.23090e+05 3.07925e+04 -9.22977e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 1.14535e+02 2.02337e-04 DD step 62249999 load imb.: force 26.4% Step Time Lambda 62250000 1245000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04502e+03 1.19715e+04 1.53544e+01 7.14016e+01 -8.88712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41280e+04 -1.51126e+04 -1.23009e+05 3.07380e+04 -9.22706e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 -4.60819e+01 1.89231e-04 DD step 62254999 load imb.: force 21.8% Step Time Lambda 62255000 1245100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07698e+03 1.21035e+04 1.37828e+01 5.58054e+01 -8.91010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44791e+04 -1.51302e+04 -1.23460e+05 3.07013e+04 -9.27589e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 2.01660e+01 2.00071e-04 DD step 62259999 load imb.: force 23.2% Step Time Lambda 62260000 1245200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06915e+03 1.18903e+04 1.01752e+01 6.31964e+01 -8.89331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38289e+04 -1.49830e+04 -1.22712e+05 3.07173e+04 -9.19948e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 -6.07776e+00 2.04053e-04 DD step 62264999 load imb.: force 21.3% Step Time Lambda 62265000 1245300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04210e+03 1.20328e+04 2.52445e+01 5.70323e+01 -8.88870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40101e+04 -1.49932e+04 -1.22733e+05 3.06239e+04 -9.21092e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 6.31142e+01 1.95528e-04 DD step 62269999 load imb.: force 23.1% Step Time Lambda 62270000 1245400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96740e+03 1.19437e+04 2.01637e+01 5.64606e+01 -8.92574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34067e+04 -1.50240e+04 -1.22700e+05 3.05779e+04 -9.21225e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -2.84696e+01 1.90212e-04 DD step 62274999 load imb.: force 27.5% Step Time Lambda 62275000 1245500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06376e+03 1.18062e+04 2.23337e+01 5.66464e+01 -8.94809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36853e+04 -1.50028e+04 -1.23220e+05 3.08660e+04 -9.23540e+04 Temperature Pressure (bar) Constr. rmsd 3.02305e+02 3.04904e+01 1.91495e-04 DD step 62279999 load imb.: force 23.8% Step Time Lambda 62280000 1245600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98256e+03 1.17258e+04 2.37146e+01 5.73054e+01 -9.00684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30182e+04 -1.49561e+04 -1.23253e+05 3.04861e+04 -9.27673e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 6.21679e+01 1.92178e-04 DD step 62284999 load imb.: force 22.6% Step Time Lambda 62285000 1245700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06122e+03 1.19485e+04 2.19266e+01 8.43749e+01 -8.88009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41632e+04 -1.49211e+04 -1.22769e+05 3.06516e+04 -9.21176e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 2.46103e+01 2.00439e-04 DD step 62289999 load imb.: force 24.0% Step Time Lambda 62290000 1245800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00567e+03 1.18878e+04 1.27816e+01 8.15019e+01 -8.90801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35713e+04 -1.49434e+04 -1.22607e+05 3.07974e+04 -9.18097e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 1.67435e+01 1.84336e-04 DD step 62294999 load imb.: force 23.1% Step Time Lambda 62295000 1245900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96477e+03 1.19364e+04 2.19579e+01 7.26316e+01 -8.94807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34798e+04 -1.49415e+04 -1.22906e+05 3.07843e+04 -9.21220e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 1.57319e+01 1.97022e-04 DD step 62299999 load imb.: force 21.2% Step Time Lambda 62300000 1246000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26395e+03 1.18037e+04 7.84800e+00 6.53940e+01 -8.98439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40896e+04 -1.50408e+04 -1.23833e+05 3.03390e+04 -9.34944e+04 Temperature Pressure (bar) Constr. rmsd 2.97143e+02 2.44249e+01 2.01115e-04 DD step 62304999 load imb.: force 25.0% Step Time Lambda 62305000 1246100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09663e+03 1.18599e+04 3.73256e+01 5.53434e+01 -8.90136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41130e+04 -1.49322e+04 -1.23010e+05 3.00450e+04 -9.29647e+04 Temperature Pressure (bar) Constr. rmsd 2.94264e+02 -4.98807e+01 1.80501e-04 DD step 62309999 load imb.: force 21.7% Step Time Lambda 62310000 1246200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88866e+03 1.20148e+04 1.09830e+01 5.03510e+01 -8.94572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38575e+04 -1.49898e+04 -1.23340e+05 3.06736e+04 -9.26661e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 -7.26580e+01 1.92087e-04 DD step 62314999 load imb.: force 22.0% Step Time Lambda 62315000 1246300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92653e+03 1.20427e+04 1.49885e+01 5.93446e+01 -8.94088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34680e+04 -1.49612e+04 -1.22794e+05 3.08522e+04 -9.19423e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 -1.48732e+02 2.07393e-04 DD step 62319999 load imb.: force 21.3% Step Time Lambda 62320000 1246400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98526e+03 1.18987e+04 2.00038e+01 5.01956e+01 -8.95217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38675e+04 -1.50027e+04 -1.23438e+05 3.09894e+04 -9.24483e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 2.42376e+01 2.06646e-04 DD step 62324999 load imb.: force 26.6% Step Time Lambda 62325000 1246500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15379e+03 1.21396e+04 3.41666e+01 4.65968e+01 -8.88879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45908e+04 -1.50760e+04 -1.23181e+05 3.05464e+04 -9.26342e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 3.89357e+01 1.97230e-04 DD step 62329999 load imb.: force 21.3% Step Time Lambda 62330000 1246600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14104e+03 1.19692e+04 2.03920e+01 6.69774e+01 -8.96907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39518e+04 -1.50511e+04 -1.23496e+05 3.13039e+04 -9.21920e+04 Temperature Pressure (bar) Constr. rmsd 3.06593e+02 4.62211e+01 2.00077e-04 DD step 62334999 load imb.: force 24.5% Step Time Lambda 62335000 1246700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04516e+03 1.21475e+04 1.55388e+01 7.12429e+01 -8.93116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.51870e+04 -1.23855e+05 3.05645e+04 -9.32902e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -9.14035e+01 2.05442e-04 DD step 62339999 load imb.: force 23.4% Step Time Lambda 62340000 1246800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99630e+03 1.18952e+04 3.06084e+01 6.10445e+01 -8.92177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.51055e+04 -1.23633e+05 3.07019e+04 -9.29306e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 -2.16815e+01 1.98236e-04 DD step 62344999 load imb.: force 22.3% Step Time Lambda 62345000 1246900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02401e+03 1.20077e+04 1.94675e+01 3.86383e+01 -8.93870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.50869e+04 -1.23624e+05 3.03005e+04 -9.33236e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 -4.70477e+01 1.95349e-04 DD step 62349999 load imb.: force 21.3% Step Time Lambda 62350000 1247000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12841e+03 1.19350e+04 3.38115e+01 4.83868e+01 -8.91703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46371e+04 -1.51916e+04 -1.23853e+05 3.08587e+04 -9.29946e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 5.18631e+01 1.96634e-04 DD step 62354999 load imb.: force 21.6% Step Time Lambda 62355000 1247100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89574e+03 1.17444e+04 1.41243e+01 5.99675e+01 -8.93115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35399e+04 -1.49365e+04 -1.23074e+05 3.10701e+04 -9.20035e+04 Temperature Pressure (bar) Constr. rmsd 3.04304e+02 -1.12212e+02 1.96080e-04 DD step 62359999 load imb.: force 20.5% Step Time Lambda 62360000 1247200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03463e+03 1.20306e+04 9.03061e+00 5.05269e+01 -8.91526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41628e+04 -1.51503e+04 -1.23341e+05 3.03889e+04 -9.29521e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 -1.83362e+01 1.93088e-04 DD step 62364999 load imb.: force 21.4% Step Time Lambda 62365000 1247300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94979e+03 1.16560e+04 1.54776e+01 8.56713e+01 -8.88103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36804e+04 -1.49494e+04 -1.22733e+05 3.05720e+04 -9.21612e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 7.74841e+01 1.97013e-04 DD step 62369999 load imb.: force 22.3% Step Time Lambda 62370000 1247400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35948e+03 1.19730e+04 2.05758e+01 6.62277e+01 -8.92212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41970e+04 -1.52388e+04 -1.23238e+05 3.05791e+04 -9.26586e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 -4.51782e+01 1.84185e-04 DD step 62374999 load imb.: force 21.8% Step Time Lambda 62375000 1247500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05969e+03 1.18411e+04 1.22550e+01 8.02888e+01 -9.00020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36668e+04 -1.49583e+04 -1.23634e+05 3.03251e+04 -9.33086e+04 Temperature Pressure (bar) Constr. rmsd 2.97008e+02 -7.60785e+01 1.93573e-04 DD step 62379999 load imb.: force 21.6% Step Time Lambda 62380000 1247600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99693e+03 1.21195e+04 1.33552e+01 5.63291e+01 -8.92379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39782e+04 -1.50014e+04 -1.23031e+05 3.07911e+04 -9.22403e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 -1.36730e+01 1.98005e-04 DD step 62384999 load imb.: force 28.7% Step Time Lambda 62385000 1247700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05406e+03 1.17967e+04 3.43356e+01 5.38392e+01 -8.98572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36992e+04 -1.48855e+04 -1.23503e+05 3.07732e+04 -9.27298e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 8.80882e+00 1.96110e-04 DD step 62389999 load imb.: force 24.6% Step Time Lambda 62390000 1247800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15248e+03 1.17546e+04 2.08667e+01 7.28283e+01 -8.94274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34754e+04 -1.48596e+04 -1.22762e+05 3.03331e+04 -9.24285e+04 Temperature Pressure (bar) Constr. rmsd 2.97085e+02 1.08638e+01 1.99206e-04 DD step 62394999 load imb.: force 21.0% Step Time Lambda 62395000 1247900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15109e+03 1.19744e+04 2.07170e+01 6.90913e+01 -8.98516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39344e+04 -1.49684e+04 -1.23539e+05 3.08803e+04 -9.26588e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 -9.06526e+01 2.04509e-04 DD step 62399999 load imb.: force 23.2% Step Time Lambda 62400000 1248000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21046e+03 1.18660e+04 1.68333e+01 7.07071e+01 -8.88146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40938e+04 -1.49247e+04 -1.22669e+05 3.06300e+04 -9.20391e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 1.25505e+02 1.91865e-04 DD step 62404999 load imb.: force 25.0% Step Time Lambda 62405000 1248100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05547e+03 1.19331e+04 1.85433e+01 6.21298e+01 -8.92505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42565e+04 -1.50424e+04 -1.23480e+05 3.05845e+04 -9.28957e+04 Temperature Pressure (bar) Constr. rmsd 2.99547e+02 6.15076e+01 2.01503e-04 DD step 62409999 load imb.: force 24.5% Step Time Lambda 62410000 1248200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00850e+03 1.20076e+04 1.57892e+01 4.14371e+01 -8.91329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37043e+04 -1.51010e+04 -1.22865e+05 3.08057e+04 -9.20592e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 3.05304e+01 2.03269e-04 DD step 62414999 load imb.: force 21.8% Step Time Lambda 62415000 1248300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97089e+03 1.21452e+04 1.95080e+01 4.69795e+01 -8.90224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42873e+04 -1.52356e+04 -1.23363e+05 3.07225e+04 -9.26402e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 1.62099e+02 2.06453e-04 DD step 62419999 load imb.: force 22.5% Step Time Lambda 62420000 1248400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02187e+03 1.17457e+04 1.43855e+01 6.07148e+01 -8.91131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35320e+04 -1.50227e+04 -1.22825e+05 3.06751e+04 -9.21501e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 1.05586e+02 1.92403e-04 DD step 62424999 load imb.: force 23.0% Step Time Lambda 62425000 1248500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01357e+03 1.19176e+04 2.06100e+01 5.59394e+01 -8.95104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41861e+04 -1.50069e+04 -1.23696e+05 3.09259e+04 -9.27699e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 1.05653e+01 1.94793e-04 DD step 62429999 load imb.: force 24.1% Step Time Lambda 62430000 1248600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04184e+03 1.19260e+04 1.50812e+01 4.38004e+01 -8.93787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40949e+04 -1.49860e+04 -1.23433e+05 3.11367e+04 -9.22961e+04 Temperature Pressure (bar) Constr. rmsd 3.04956e+02 4.21622e+01 2.02281e-04 DD step 62434999 load imb.: force 21.7% Step Time Lambda 62435000 1248700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12615e+03 1.18781e+04 7.68864e+00 5.03335e+01 -8.92185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40248e+04 -1.50335e+04 -1.23215e+05 3.13956e+04 -9.18190e+04 Temperature Pressure (bar) Constr. rmsd 3.07492e+02 -4.40536e+01 1.99535e-04 DD step 62439999 load imb.: force 27.3% Step Time Lambda 62440000 1248800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10090e+03 1.20017e+04 1.04381e+01 5.42385e+01 -8.93479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45308e+04 -1.51691e+04 -1.23880e+05 3.04896e+04 -9.33909e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 -3.09872e+01 1.92778e-04 DD step 62444999 load imb.: force 25.7% Step Time Lambda 62445000 1248900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13991e+03 1.18778e+04 3.28217e+01 3.83557e+01 -8.91485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36448e+04 -1.51750e+04 -1.22879e+05 3.04300e+04 -9.24494e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 2.20967e+01 1.99110e-04 DD step 62449999 load imb.: force 25.1% Step Time Lambda 62450000 1249000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00889e+03 1.20153e+04 1.90165e+01 6.24842e+01 -8.91420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41857e+04 -1.51437e+04 -1.23366e+05 3.02632e+04 -9.31026e+04 Temperature Pressure (bar) Constr. rmsd 2.96401e+02 1.97551e+01 1.92853e-04 DD step 62454999 load imb.: force 25.3% Step Time Lambda 62455000 1249100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14732e+03 1.19284e+04 1.92056e+01 4.65727e+01 -8.91877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36239e+04 -1.51403e+04 -1.22811e+05 3.06294e+04 -9.21811e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -4.65238e+01 2.01266e-04 DD step 62459999 load imb.: force 20.8% Step Time Lambda 62460000 1249200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25554e+03 1.19340e+04 1.56259e+01 7.53802e+01 -8.94500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41100e+04 -1.52446e+04 -1.23524e+05 3.08090e+04 -9.27150e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 8.34588e+01 2.02729e-04 DD step 62464999 load imb.: force 24.0% Step Time Lambda 62465000 1249300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21348e+03 1.18697e+04 1.61517e+01 6.35948e+01 -8.87703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44545e+04 -1.52537e+04 -1.23316e+05 3.05923e+04 -9.27234e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 1.05402e+01 2.02668e-04 DD step 62469999 load imb.: force 25.3% Step Time Lambda 62470000 1249400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10876e+03 1.20877e+04 2.70490e+01 7.51537e+01 -8.96916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43684e+04 -1.52897e+04 -1.24051e+05 3.07310e+04 -9.33200e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -2.71493e+01 2.03184e-04 DD step 62474999 load imb.: force 23.6% Step Time Lambda 62475000 1249500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24848e+03 1.19189e+04 1.01642e+01 6.40245e+01 -8.97876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46008e+04 -1.51649e+04 -1.24312e+05 2.99409e+04 -9.43708e+04 Temperature Pressure (bar) Constr. rmsd 2.93244e+02 -1.37753e+01 1.97569e-04 DD step 62479999 load imb.: force 24.6% Step Time Lambda 62480000 1249600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24122e+03 1.18534e+04 1.34244e+01 4.98558e+01 -8.96942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40148e+04 -1.50997e+04 -1.23651e+05 3.05711e+04 -9.30797e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 4.26961e+01 1.94843e-04 DD step 62484999 load imb.: force 23.7% Step Time Lambda 62485000 1249700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01021e+03 1.18315e+04 1.68609e+01 6.64690e+01 -8.90155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38350e+04 -1.51104e+04 -1.23036e+05 3.09057e+04 -9.21303e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 1.34399e+01 2.08748e-04 DD step 62489999 load imb.: force 24.9% Step Time Lambda 62490000 1249800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01264e+03 1.18342e+04 1.22871e+01 6.91275e+01 -8.97060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34755e+04 -1.49845e+04 -1.23238e+05 3.07304e+04 -9.25074e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 2.04960e+01 2.02877e-04 DD step 62494999 load imb.: force 21.5% Step Time Lambda 62495000 1249900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10559e+03 1.18198e+04 1.42605e+01 4.86912e+01 -8.87695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42469e+04 -1.49702e+04 -1.22998e+05 3.07371e+04 -9.22611e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 7.14948e+01 1.95056e-04 DD step 62499999 load imb.: force 20.7% Step Time Lambda 62500000 1250000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08707e+03 1.17757e+04 1.87323e+01 7.83419e+01 -8.95465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40270e+04 -1.49529e+04 -1.23567e+05 3.10826e+04 -9.24840e+04 Temperature Pressure (bar) Constr. rmsd 3.04426e+02 -2.78263e+01 1.93684e-04 DD step 62504999 load imb.: force 21.9% Step Time Lambda 62505000 1250100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02862e+03 1.17562e+04 1.96517e+01 5.36424e+01 -8.95488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36289e+04 -1.48966e+04 -1.23216e+05 3.07010e+04 -9.25153e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 -7.44851e+01 1.89810e-04 DD step 62509999 load imb.: force 20.1% Step Time Lambda 62510000 1250200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00985e+03 1.20031e+04 1.59797e+01 6.50271e+01 -8.89912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41565e+04 -1.51907e+04 -1.23244e+05 3.06386e+04 -9.26059e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 -6.42893e+01 1.98176e-04 DD step 62514999 load imb.: force 22.1% Step Time Lambda 62515000 1250300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04047e+03 1.17856e+04 2.72930e+01 3.46743e+01 -8.95713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39653e+04 -1.50982e+04 -1.23747e+05 3.09525e+04 -9.27943e+04 Temperature Pressure (bar) Constr. rmsd 3.03152e+02 8.84430e+01 1.97924e-04 DD step 62519999 load imb.: force 24.7% Step Time Lambda 62520000 1250400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12416e+03 1.18554e+04 2.46010e+01 4.36223e+01 -8.95528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.50623e+04 -1.23442e+05 3.09014e+04 -9.25406e+04 Temperature Pressure (bar) Constr. rmsd 3.02651e+02 -1.06980e+02 1.91803e-04 DD step 62524999 load imb.: force 22.7% Step Time Lambda 62525000 1250500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03164e+03 1.18640e+04 1.56902e+01 5.49216e+01 -8.90993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38980e+04 -1.49490e+04 -1.22980e+05 3.10733e+04 -9.19068e+04 Temperature Pressure (bar) Constr. rmsd 3.04335e+02 -8.19662e+00 2.10960e-04 DD step 62529999 load imb.: force 23.9% Step Time Lambda 62530000 1250600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27824e+03 1.18310e+04 2.11036e+01 6.32205e+01 -8.95712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33263e+04 -1.50795e+04 -1.22783e+05 3.07049e+04 -9.20785e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 -1.37855e+01 1.83725e-04 DD step 62534999 load imb.: force 21.7% Step Time Lambda 62535000 1250700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97857e+03 1.20516e+04 1.90437e+01 5.14948e+01 -8.94857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42832e+04 -1.50545e+04 -1.23723e+05 3.08004e+04 -9.29222e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 4.85860e+01 2.00278e-04 DD step 62539999 load imb.: force 24.8% Step Time Lambda 62540000 1250800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87925e+03 1.18478e+04 1.78528e+01 4.48214e+01 -8.89141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39028e+04 -1.48981e+04 -1.22925e+05 3.07661e+04 -9.21591e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 -8.11466e+00 2.00831e-04 DD step 62544999 load imb.: force 21.2% Step Time Lambda 62545000 1250900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90764e+03 1.19871e+04 2.02245e+01 4.47821e+01 -8.95444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40327e+04 -1.49488e+04 -1.23566e+05 3.01697e+04 -9.33964e+04 Temperature Pressure (bar) Constr. rmsd 2.95486e+02 -2.26187e+01 1.97794e-04 DD step 62549999 load imb.: force 24.0% Step Time Lambda 62550000 1251000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87737e+03 1.21054e+04 1.86343e+01 4.52438e+01 -8.94562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43632e+04 -1.50664e+04 -1.23839e+05 3.02966e+04 -9.35426e+04 Temperature Pressure (bar) Constr. rmsd 2.96728e+02 -2.39147e+01 1.97342e-04 DD step 62554999 load imb.: force 25.0% Step Time Lambda 62555000 1251100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99399e+03 1.19150e+04 2.21396e+01 5.73990e+01 -8.97456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38262e+04 -1.50221e+04 -1.23605e+05 3.07460e+04 -9.28594e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 6.73182e+01 2.00032e-04 DD step 62559999 load imb.: force 23.2% Step Time Lambda 62560000 1251200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98260e+03 1.18792e+04 1.55158e+01 6.71327e+01 -8.86775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41816e+04 -1.50813e+04 -1.22996e+05 3.04629e+04 -9.25331e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 -5.57411e+01 1.93056e-04 DD step 62564999 load imb.: force 24.1% Step Time Lambda 62565000 1251300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03237e+03 1.19986e+04 1.37301e+01 7.11262e+01 -8.89432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45438e+04 -1.52780e+04 -1.23649e+05 3.15506e+04 -9.20986e+04 Temperature Pressure (bar) Constr. rmsd 3.09010e+02 -6.11796e+01 1.89876e-04 DD step 62569999 load imb.: force 23.5% Step Time Lambda 62570000 1251400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03274e+03 1.22123e+04 1.94930e+01 5.66065e+01 -8.93668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43435e+04 -1.50998e+04 -1.23489e+05 3.06689e+04 -9.28202e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 -3.61028e+01 1.94158e-04 DD step 62574999 load imb.: force 25.3% Step Time Lambda 62575000 1251500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03118e+03 1.16410e+04 1.45604e+01 7.00059e+01 -8.92203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35506e+04 -1.49356e+04 -1.22950e+05 3.08009e+04 -9.21489e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 -3.93415e+00 1.89154e-04 DD step 62579999 load imb.: force 19.1% Step Time Lambda 62580000 1251600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13713e+03 1.19407e+04 1.72477e+01 6.39699e+01 -8.87351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47225e+04 -1.50491e+04 -1.23348e+05 3.06279e+04 -9.27197e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 5.27295e+01 1.96239e-04 DD step 62584999 load imb.: force 29.0% Step Time Lambda 62585000 1251700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16973e+03 1.16002e+04 1.16941e+01 5.99905e+01 -8.97502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39598e+04 -1.50081e+04 -1.23877e+05 3.06271e+04 -9.32494e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 -4.54071e+01 1.91134e-04 DD step 62589999 load imb.: force 23.3% Step Time Lambda 62590000 1251800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97845e+03 1.16457e+04 1.30582e+01 4.07740e+01 -8.92304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39486e+04 -1.49515e+04 -1.23452e+05 3.02324e+04 -9.32201e+04 Temperature Pressure (bar) Constr. rmsd 2.96099e+02 -1.83719e+01 1.91223e-04 DD step 62594999 load imb.: force 23.1% Step Time Lambda 62595000 1251900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93518e+03 1.20478e+04 1.86556e+01 3.87309e+01 -8.98305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37991e+04 -1.49378e+04 -1.23527e+05 3.08386e+04 -9.26885e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 -6.28899e+00 2.06064e-04 DD step 62599999 load imb.: force 24.1% Step Time Lambda 62600000 1252000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12335e+03 1.20392e+04 2.17147e+01 5.77459e+01 -8.91407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38811e+04 -1.50310e+04 -1.22811e+05 3.05293e+04 -9.22815e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 -5.20575e+01 2.03618e-04 DD step 62604999 load imb.: force 23.2% Step Time Lambda 62605000 1252100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86217e+03 1.21768e+04 2.30101e+01 7.09053e+01 -8.88659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46488e+04 -1.51189e+04 -1.23501e+05 3.05897e+04 -9.29110e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -6.10886e+01 1.99888e-04 DD step 62609999 load imb.: force 21.4% Step Time Lambda 62610000 1252200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04505e+03 1.18406e+04 1.42094e+01 6.16210e+01 -8.92923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39493e+04 -1.51469e+04 -1.23427e+05 3.10690e+04 -9.23580e+04 Temperature Pressure (bar) Constr. rmsd 3.04294e+02 -2.16241e+01 1.94590e-04 DD step 62614999 load imb.: force 21.7% Step Time Lambda 62615000 1252300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29369e+03 1.17768e+04 1.83480e+01 6.26215e+01 -8.86284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36923e+04 -1.49423e+04 -1.22112e+05 3.10297e+04 -9.10819e+04 Temperature Pressure (bar) Constr. rmsd 3.03908e+02 1.20740e+02 2.04454e-04 DD step 62619999 load imb.: force 21.7% Step Time Lambda 62620000 1252400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00094e+03 1.20553e+04 2.42742e+01 5.11160e+01 -8.96096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40062e+04 -1.50767e+04 -1.23561e+05 3.12490e+04 -9.23119e+04 Temperature Pressure (bar) Constr. rmsd 3.06056e+02 5.77310e+00 2.05054e-04 DD step 62624999 load imb.: force 22.5% Step Time Lambda 62625000 1252500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89669e+03 1.18821e+04 1.15307e+01 6.21250e+01 -8.90759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41942e+04 -1.50093e+04 -1.23427e+05 3.08327e+04 -9.25942e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 -3.05823e+01 2.04699e-04 DD step 62629999 load imb.: force 23.0% Step Time Lambda 62630000 1252600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98405e+03 1.17816e+04 1.48989e+01 6.30255e+01 -8.89195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39151e+04 -1.48871e+04 -1.22878e+05 3.06954e+04 -9.21828e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 1.47160e+01 1.86321e-04 DD step 62634999 load imb.: force 21.8% Step Time Lambda 62635000 1252700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98219e+03 1.19076e+04 1.34203e+01 5.37805e+01 -8.95641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38608e+04 -1.48874e+04 -1.23355e+05 3.06982e+04 -9.26572e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 -5.96179e+01 1.94242e-04 DD step 62639999 load imb.: force 22.5% Step Time Lambda 62640000 1252800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95994e+03 1.18544e+04 1.20325e+01 5.30813e+01 -8.96505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31956e+04 -1.49553e+04 -1.22922e+05 3.08260e+04 -9.20960e+04 Temperature Pressure (bar) Constr. rmsd 3.01913e+02 -6.08895e+01 1.97862e-04 DD step 62644999 load imb.: force 20.3% Step Time Lambda 62645000 1252900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11912e+03 1.17406e+04 1.04349e+01 7.23809e+01 -8.91877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39051e+04 -1.48355e+04 -1.22986e+05 3.03815e+04 -9.26042e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 -1.54972e+01 1.98234e-04 DD step 62649999 load imb.: force 22.2% Step Time Lambda 62650000 1253000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17306e+03 1.18818e+04 1.27522e+01 5.62148e+01 -8.88544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40437e+04 -1.51320e+04 -1.22906e+05 3.05162e+04 -9.23901e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 -1.05993e+02 1.92069e-04 DD step 62654999 load imb.: force 23.6% Step Time Lambda 62655000 1253100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05642e+03 1.19961e+04 1.67569e+01 4.55745e+01 -8.85479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41982e+04 -1.51347e+04 -1.22766e+05 3.05986e+04 -9.21673e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 1.76283e+00 2.01403e-04 DD step 62659999 load imb.: force 23.4% Step Time Lambda 62660000 1253200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19456e+03 1.18335e+04 1.82001e+01 6.23089e+01 -8.91402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30435e+04 -1.49259e+04 -1.22001e+05 3.07178e+04 -9.12833e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 -4.05634e+01 1.96735e-04 DD step 62664999 load imb.: force 24.7% Step Time Lambda 62665000 1253300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04013e+03 1.18847e+04 1.80806e+01 6.55829e+01 -8.89028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41242e+04 -1.50749e+04 -1.23093e+05 3.04913e+04 -9.26021e+04 Temperature Pressure (bar) Constr. rmsd 2.98635e+02 -4.49352e+01 2.04099e-04 Writing checkpoint, step 62666730 at Thu Apr 2 15:10:04 2015 DD step 62669999 load imb.: force 24.7% Step Time Lambda 62670000 1253400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02944e+03 1.19594e+04 9.22143e+00 5.70141e+01 -8.87373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36596e+04 -1.50678e+04 -1.22410e+05 3.10387e+04 -9.13710e+04 Temperature Pressure (bar) Constr. rmsd 3.03996e+02 2.81158e+01 1.93926e-04 DD step 62674999 load imb.: force 24.6% Step Time Lambda 62675000 1253500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90310e+03 1.19280e+04 2.74644e+01 6.61737e+01 -8.89331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45323e+04 -1.49860e+04 -1.23527e+05 3.05947e+04 -9.29319e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 -1.68758e+01 1.90083e-04 DD step 62679999 load imb.: force 23.9% Step Time Lambda 62680000 1253600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05463e+03 1.18991e+04 1.43346e+01 7.04413e+01 -8.87912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37001e+04 -1.49022e+04 -1.22355e+05 3.05269e+04 -9.18281e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 -1.46756e+01 1.81095e-04 DD step 62684999 load imb.: force 24.8% Step Time Lambda 62685000 1253700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00741e+03 1.20825e+04 1.89252e+01 4.87745e+01 -8.86401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40100e+04 -1.50836e+04 -1.22576e+05 3.06624e+04 -9.19136e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 -2.16026e+00 2.03098e-04 DD step 62689999 load imb.: force 27.5% Step Time Lambda 62690000 1253800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02539e+03 1.20358e+04 2.68466e+01 5.22233e+01 -8.93249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.49584e+04 -1.23178e+05 3.08876e+04 -9.22901e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 8.53202e+01 2.08549e-04 DD step 62694999 load imb.: force 23.4% Step Time Lambda 62695000 1253900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82678e+03 1.19222e+04 1.18727e+01 5.65216e+01 -8.94541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38169e+04 -1.48644e+04 -1.23318e+05 3.04461e+04 -9.28719e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 -3.67746e+00 1.85739e-04 DD step 62699999 load imb.: force 25.2% Step Time Lambda 62700000 1254000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91737e+03 1.20045e+04 1.32149e+01 5.69291e+01 -8.88043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38509e+04 -1.49351e+04 -1.22598e+05 3.07109e+04 -9.18874e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 7.02896e+01 1.95306e-04 DD step 62704999 load imb.: force 23.1% Step Time Lambda 62705000 1254100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98601e+03 1.18496e+04 1.34056e+01 5.36118e+01 -8.83666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42930e+04 -1.49839e+04 -1.22741e+05 3.07934e+04 -9.19475e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 6.34858e+01 1.99648e-04 DD step 62709999 load imb.: force 24.8% Step Time Lambda 62710000 1254200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15047e+03 1.21441e+04 1.45845e+01 7.02896e+01 -8.89742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40824e+04 -1.51296e+04 -1.22807e+05 3.05432e+04 -9.22636e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 -4.62631e+00 1.96117e-04 DD step 62714999 load imb.: force 23.1% Step Time Lambda 62715000 1254300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11118e+03 1.19383e+04 9.23537e+00 7.88203e+01 -8.85707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38016e+04 -1.49089e+04 -1.22144e+05 3.03447e+04 -9.17990e+04 Temperature Pressure (bar) Constr. rmsd 2.97199e+02 1.33313e+02 1.96628e-04 DD step 62719999 load imb.: force 20.8% Step Time Lambda 62720000 1254400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95425e+03 1.20084e+04 1.49006e+01 8.22671e+01 -8.91255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41789e+04 -1.49655e+04 -1.23210e+05 3.04671e+04 -9.27430e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 -4.81709e+00 2.06678e-04 DD step 62724999 load imb.: force 24.2% Step Time Lambda 62725000 1254500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18644e+03 1.21513e+04 1.86770e+01 5.58684e+01 -8.96373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41594e+04 -1.50702e+04 -1.23455e+05 3.04067e+04 -9.30480e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 6.23047e+01 1.99167e-04 DD step 62729999 load imb.: force 25.0% Step Time Lambda 62730000 1254600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02450e+03 1.17540e+04 1.35203e+01 6.53983e+01 -8.91602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37179e+04 -1.49715e+04 -1.22992e+05 3.09473e+04 -9.20448e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 9.67901e+01 2.11127e-04 DD step 62734999 load imb.: force 24.6% Step Time Lambda 62735000 1254700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14102e+03 1.17939e+04 2.07415e+01 8.87960e+01 -8.92807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32749e+04 -1.50192e+04 -1.22530e+05 3.05019e+04 -9.20283e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 -9.23001e+01 2.09249e-04 DD step 62739999 load imb.: force 21.8% Step Time Lambda 62740000 1254800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89382e+03 1.20687e+04 1.12597e+01 6.70882e+01 -8.86606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41208e+04 -1.49978e+04 -1.22738e+05 3.07281e+04 -9.20101e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 -1.83150e+01 1.92897e-04 DD step 62744999 load imb.: force 22.8% Step Time Lambda 62745000 1254900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04606e+03 1.19493e+04 2.55314e+01 5.47856e+01 -8.88833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36392e+04 -1.50202e+04 -1.22467e+05 3.06214e+04 -9.18457e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 2.29941e+01 1.90007e-04 DD step 62749999 load imb.: force 24.6% Step Time Lambda 62750000 1255000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02460e+03 1.19083e+04 1.38119e+01 5.81753e+01 -8.83685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39029e+04 -1.50456e+04 -1.22312e+05 3.06731e+04 -9.16389e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 4.03489e+01 1.98146e-04 DD step 62754999 load imb.: force 23.7% Step Time Lambda 62755000 1255100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93317e+03 1.17747e+04 1.87144e+01 5.45336e+01 -8.92817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40729e+04 -1.48976e+04 -1.23471e+05 3.07414e+04 -9.27297e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 -1.60194e+01 2.19637e-04 DD step 62759999 load imb.: force 24.1% Step Time Lambda 62760000 1255200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99827e+03 1.21122e+04 2.81048e+01 6.82726e+01 -8.95601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48169e+04 -1.52795e+04 -1.24450e+05 3.04995e+04 -9.39501e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 -9.57203e+01 1.87330e-04 DD step 62764999 load imb.: force 24.0% Step Time Lambda 62765000 1255300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09045e+03 1.18012e+04 1.86166e+01 5.82359e+01 -8.96223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33784e+04 -1.50349e+04 -1.23067e+05 3.10059e+04 -9.20612e+04 Temperature Pressure (bar) Constr. rmsd 3.03675e+02 -8.58163e+01 1.89886e-04 DD step 62769999 load imb.: force 19.8% Step Time Lambda 62770000 1255400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03690e+03 1.19288e+04 1.91465e+01 7.59834e+01 -8.98073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31505e+04 -1.50086e+04 -1.22906e+05 3.03228e+04 -9.25827e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 -9.60605e+01 1.95539e-04 DD step 62774999 load imb.: force 21.5% Step Time Lambda 62775000 1255500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03495e+03 1.20561e+04 2.29322e+01 5.81625e+01 -8.91025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42984e+04 -1.51331e+04 -1.23362e+05 3.06147e+04 -9.27471e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 2.26580e+00 1.95023e-04 DD step 62779999 load imb.: force 19.8% Step Time Lambda 62780000 1255600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13303e+03 1.16327e+04 2.63448e+01 6.41029e+01 -8.90333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36255e+04 -1.50433e+04 -1.22846e+05 3.09669e+04 -9.18791e+04 Temperature Pressure (bar) Constr. rmsd 3.03293e+02 -1.74400e+01 2.01785e-04 DD step 62784999 load imb.: force 20.6% Step Time Lambda 62785000 1255700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02423e+03 1.17851e+04 9.73647e+00 4.83808e+01 -8.92834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35364e+04 -1.49598e+04 -1.22912e+05 3.00918e+04 -9.28204e+04 Temperature Pressure (bar) Constr. rmsd 2.94722e+02 -8.20020e+01 1.85348e-04 DD step 62789999 load imb.: force 23.2% Step Time Lambda 62790000 1255800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90114e+03 1.19058e+04 1.08397e+01 6.45019e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37293e+04 -1.49015e+04 -1.22891e+05 3.07255e+04 -9.21650e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 3.92256e+01 2.06126e-04 DD step 62794999 load imb.: force 22.2% Step Time Lambda 62795000 1255900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04468e+03 1.20159e+04 1.17033e+01 6.64487e+01 -8.90106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39853e+04 -1.50962e+04 -1.22953e+05 3.05798e+04 -9.23737e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 -1.88471e+00 1.94433e-04 DD step 62799999 load imb.: force 22.6% Step Time Lambda 62800000 1256000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93706e+03 1.19389e+04 1.60257e+01 5.48867e+01 -8.89528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32948e+04 -1.49001e+04 -1.22201e+05 3.06973e+04 -9.15034e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 1.58464e+01 1.96651e-04 DD step 62804999 load imb.: force 22.0% Step Time Lambda 62805000 1256100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17068e+03 1.21584e+04 2.36183e+01 6.34168e+01 -8.89489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45830e+04 -1.51277e+04 -1.23244e+05 3.06224e+04 -9.26212e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 3.80546e+01 2.07932e-04 DD step 62809999 load imb.: force 23.0% Step Time Lambda 62810000 1256200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26768e+03 1.19203e+04 2.42603e+01 6.64343e+01 -8.93363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35181e+04 -1.50404e+04 -1.22616e+05 3.10501e+04 -9.15661e+04 Temperature Pressure (bar) Constr. rmsd 3.04108e+02 -1.48731e+01 1.90379e-04 DD step 62814999 load imb.: force 21.9% Step Time Lambda 62815000 1256300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14830e+03 1.18936e+04 1.28511e+01 4.62469e+01 -8.93954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41579e+04 -1.49779e+04 -1.23430e+05 3.04200e+04 -9.30102e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 2.55017e+01 1.85262e-04 DD step 62819999 load imb.: force 22.6% Step Time Lambda 62820000 1256400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95396e+03 1.18254e+04 8.33121e+00 9.34530e+01 -8.96313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36830e+04 -1.49687e+04 -1.23402e+05 3.04194e+04 -9.29824e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 -4.98469e-01 1.88136e-04 DD step 62824999 load imb.: force 23.7% Step Time Lambda 62825000 1256500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18602e+03 1.19708e+04 2.12316e+01 8.84888e+01 -8.94559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.50931e+04 -1.23595e+05 3.04677e+04 -9.31273e+04 Temperature Pressure (bar) Constr. rmsd 2.98404e+02 -3.18316e-01 1.89372e-04 DD step 62829999 load imb.: force 23.3% Step Time Lambda 62830000 1256600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21597e+03 1.18571e+04 1.88239e+01 5.23706e+01 -8.96142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36141e+04 -1.51189e+04 -1.23203e+05 3.04391e+04 -9.27638e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -1.72628e+02 1.98781e-04 DD step 62834999 load imb.: force 22.0% Step Time Lambda 62835000 1256700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11269e+03 1.21021e+04 1.62523e+01 5.83728e+01 -8.92578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43101e+04 -1.49966e+04 -1.23275e+05 2.98954e+04 -9.33797e+04 Temperature Pressure (bar) Constr. rmsd 2.92799e+02 1.91475e+01 1.94631e-04 DD step 62839999 load imb.: force 23.8% Step Time Lambda 62840000 1256800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92088e+03 1.18943e+04 2.54158e+01 6.91502e+01 -8.88469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36256e+04 -1.49887e+04 -1.22552e+05 3.06730e+04 -9.18785e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -3.23077e+01 1.96305e-04 DD step 62844999 load imb.: force 20.9% Step Time Lambda 62845000 1256900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89480e+03 1.19273e+04 1.15795e+01 7.42293e+01 -8.90287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41625e+04 -1.49190e+04 -1.23202e+05 3.02859e+04 -9.29163e+04 Temperature Pressure (bar) Constr. rmsd 2.96623e+02 -9.76933e+00 1.87395e-04 DD step 62849999 load imb.: force 26.6% Step Time Lambda 62850000 1257000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19937e+03 1.19233e+04 1.78773e+01 7.00478e+01 -8.96783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39370e+04 -1.49590e+04 -1.23364e+05 3.05517e+04 -9.28120e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 -7.48947e+00 1.90350e-04 DD step 62854999 load imb.: force 23.4% Step Time Lambda 62855000 1257100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94350e+03 1.19325e+04 1.61548e+01 6.09611e+01 -8.91217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38288e+04 -1.50656e+04 -1.23063e+05 3.05707e+04 -9.24923e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 -8.19026e+01 1.95744e-04 DD step 62859999 load imb.: force 23.2% Step Time Lambda 62860000 1257200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88170e+03 1.17891e+04 1.93738e+01 6.09756e+01 -8.98157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37250e+04 -1.50721e+04 -1.23862e+05 3.02273e+04 -9.36344e+04 Temperature Pressure (bar) Constr. rmsd 2.96050e+02 1.03782e+00 1.97942e-04 DD step 62864999 load imb.: force 20.9% Step Time Lambda 62865000 1257300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25330e+03 1.16617e+04 1.10457e+01 6.46368e+01 -8.97690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31940e+04 -1.50250e+04 -1.22997e+05 3.11178e+04 -9.18795e+04 Temperature Pressure (bar) Constr. rmsd 3.04771e+02 -7.37713e+01 1.91043e-04 DD step 62869999 load imb.: force 22.0% Step Time Lambda 62870000 1257400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14353e+03 1.18086e+04 1.93213e+01 6.67542e+01 -8.91511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38797e+04 -1.50374e+04 -1.23030e+05 3.05660e+04 -9.24640e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 -1.72152e+01 1.88434e-04 DD step 62874999 load imb.: force 23.0% Step Time Lambda 62875000 1257500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93291e+03 1.19539e+04 1.34096e+01 6.18542e+01 -8.88521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41291e+04 -1.49617e+04 -1.22981e+05 3.08649e+04 -9.21160e+04 Temperature Pressure (bar) Constr. rmsd 3.02295e+02 6.57999e+01 2.01216e-04 DD step 62879999 load imb.: force 20.6% Step Time Lambda 62880000 1257600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09830e+03 1.18044e+04 2.84183e+01 4.03884e+01 -8.95036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.50509e+04 -1.23594e+05 3.05927e+04 -9.30017e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 4.05409e+01 2.06142e-04 DD step 62884999 load imb.: force 23.0% Step Time Lambda 62885000 1257700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94616e+03 1.19642e+04 1.73562e+01 5.95927e+01 -8.91631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40311e+04 -1.49903e+04 -1.23197e+05 3.03743e+04 -9.28229e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 9.65135e+01 1.86868e-04 DD step 62889999 load imb.: force 23.9% Step Time Lambda 62890000 1257800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03515e+03 1.19100e+04 2.74326e+01 6.71616e+01 -8.93826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38186e+04 -1.52297e+04 -1.23391e+05 3.08476e+04 -9.25436e+04 Temperature Pressure (bar) Constr. rmsd 3.02125e+02 5.03419e+01 1.93142e-04 DD step 62894999 load imb.: force 21.7% Step Time Lambda 62895000 1257900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18746e+03 1.18328e+04 2.15862e+01 6.88937e+01 -8.96110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40515e+04 -1.50384e+04 -1.23590e+05 3.04294e+04 -9.31607e+04 Temperature Pressure (bar) Constr. rmsd 2.98028e+02 6.67925e+01 1.85406e-04 DD step 62899999 load imb.: force 24.9% Step Time Lambda 62900000 1258000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02734e+03 1.19079e+04 1.17309e+01 5.25609e+01 -8.95537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43460e+04 -1.50483e+04 -1.23948e+05 3.11523e+04 -9.27962e+04 Temperature Pressure (bar) Constr. rmsd 3.05109e+02 -6.04077e+01 2.00775e-04 DD step 62904999 load imb.: force 22.8% Step Time Lambda 62905000 1258100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87472e+03 1.18843e+04 2.06741e+01 6.21485e+01 -8.93025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38450e+04 -1.48890e+04 -1.23195e+05 3.04531e+04 -9.27416e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 5.48396e-01 1.83737e-04 DD step 62909999 load imb.: force 22.4% Step Time Lambda 62910000 1258200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02574e+03 1.21234e+04 2.25414e+01 6.73476e+01 -8.95788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.51078e+04 -1.23538e+05 3.04872e+04 -9.30505e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 -6.47036e+01 2.08244e-04 DD step 62914999 load imb.: force 21.5% Step Time Lambda 62915000 1258300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17240e+03 1.21102e+04 1.82115e+01 6.97962e+01 -9.00541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40679e+04 -1.50189e+04 -1.23770e+05 3.06559e+04 -9.31144e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 5.84965e+01 2.02989e-04 DD step 62919999 load imb.: force 23.5% Step Time Lambda 62920000 1258400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01516e+03 1.17926e+04 2.81423e+01 7.50529e+01 -8.92667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38750e+04 -1.50716e+04 -1.23302e+05 3.09581e+04 -9.23443e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 8.57157e+01 1.92030e-04 DD step 62924999 load imb.: force 22.3% Step Time Lambda 62925000 1258500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24792e+03 1.18698e+04 1.92242e+01 8.43179e+01 -8.96348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37555e+04 -1.50131e+04 -1.23182e+05 3.03955e+04 -9.27866e+04 Temperature Pressure (bar) Constr. rmsd 2.97697e+02 -5.50816e+01 1.96084e-04 DD step 62929999 load imb.: force 20.9% Step Time Lambda 62930000 1258600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94197e+03 1.18854e+04 2.47591e+01 4.24207e+01 -8.90389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40360e+04 -1.50258e+04 -1.23206e+05 3.07941e+04 -9.24120e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -1.79850e+01 1.99515e-04 DD step 62934999 load imb.: force 20.6% Step Time Lambda 62935000 1258700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17585e+03 1.18811e+04 3.96055e+01 7.90733e+01 -8.97758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36077e+04 -1.49962e+04 -1.23204e+05 3.08531e+04 -9.23510e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 -5.71369e+01 1.94973e-04 DD step 62939999 load imb.: force 20.8% Step Time Lambda 62940000 1258800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06302e+03 1.21356e+04 2.04603e+01 5.33377e+01 -8.93340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37091e+04 -1.51481e+04 -1.22919e+05 3.07533e+04 -9.21655e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 -4.62931e+01 2.10095e-04 DD step 62944999 load imb.: force 22.7% Step Time Lambda 62945000 1258900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02349e+03 1.19654e+04 1.40138e+01 6.41954e+01 -8.96175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44288e+04 -1.50283e+04 -1.24008e+05 3.05257e+04 -9.34818e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 7.07364e+01 1.90918e-04 DD step 62949999 load imb.: force 22.3% Step Time Lambda 62950000 1259000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12143e+03 1.19748e+04 1.66068e+01 6.41506e+01 -8.87007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42003e+04 -1.51699e+04 -1.22894e+05 3.13096e+04 -9.15842e+04 Temperature Pressure (bar) Constr. rmsd 3.06650e+02 -7.50192e+01 2.18387e-04 DD step 62954999 load imb.: force 27.4% Step Time Lambda 62955000 1259100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12253e+03 1.17578e+04 1.83646e+01 5.51386e+01 -8.95657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37078e+04 -1.51463e+04 -1.23466e+05 3.02618e+04 -9.32042e+04 Temperature Pressure (bar) Constr. rmsd 2.96388e+02 -1.41532e+01 1.90211e-04 DD step 62959999 load imb.: force 23.3% Step Time Lambda 62960000 1259200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95996e+03 1.20277e+04 8.40891e+00 5.36541e+01 -8.94223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42435e+04 -1.49717e+04 -1.23588e+05 3.09227e+04 -9.26651e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 -4.89910e+01 2.09003e-04 DD step 62964999 load imb.: force 22.3% Step Time Lambda 62965000 1259300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91381e+03 1.18828e+04 2.54066e+01 8.37550e+01 -8.99085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42249e+04 -1.50696e+04 -1.24297e+05 3.05394e+04 -9.37579e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 -8.71705e+01 1.92736e-04 DD step 62969999 load imb.: force 23.0% Step Time Lambda 62970000 1259400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14023e+03 1.17025e+04 2.16787e+01 4.87585e+01 -8.92812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42462e+04 -1.50660e+04 -1.23680e+05 3.06534e+04 -9.30269e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 -3.32739e+01 1.94378e-04 DD step 62974999 load imb.: force 25.8% Step Time Lambda 62975000 1259500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99680e+03 1.19638e+04 1.65248e+01 6.09560e+01 -8.97062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39961e+04 -1.49554e+04 -1.23620e+05 3.08953e+04 -9.27243e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 3.68353e+01 2.00755e-04 DD step 62979999 load imb.: force 23.0% Step Time Lambda 62980000 1259600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98357e+03 1.18890e+04 2.06135e+01 8.19027e+01 -8.92084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43003e+04 -1.51145e+04 -1.23648e+05 3.07794e+04 -9.28686e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 -5.58878e+01 1.90441e-04 DD step 62984999 load imb.: force 23.3% Step Time Lambda 62985000 1259700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87386e+03 1.18402e+04 1.34886e+01 8.08131e+01 -8.92905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39418e+04 -1.49159e+04 -1.23340e+05 3.02168e+04 -9.31231e+04 Temperature Pressure (bar) Constr. rmsd 2.95946e+02 8.58894e+01 1.85664e-04 DD step 62989999 load imb.: force 24.5% Step Time Lambda 62990000 1259800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00211e+03 1.18413e+04 1.90905e+01 6.85461e+01 -8.98802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39097e+04 -1.50105e+04 -1.23869e+05 3.06387e+04 -9.32307e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 2.48548e+01 2.03193e-04 DD step 62994999 load imb.: force 21.5% Step Time Lambda 62995000 1259900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08047e+03 1.18413e+04 1.38076e+01 7.57275e+01 -8.89402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40849e+04 -1.49917e+04 -1.23006e+05 3.06222e+04 -9.23833e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 -3.40936e+01 1.99280e-04 DD step 62999999 load imb.: force 24.1% Step Time Lambda 63000000 1260000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96360e+03 1.20972e+04 4.02202e+01 7.78547e+01 -8.96707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41136e+04 -1.51763e+04 -1.23782e+05 3.03030e+04 -9.34787e+04 Temperature Pressure (bar) Constr. rmsd 2.96791e+02 6.14445e+01 1.84903e-04 DD step 63004999 load imb.: force 20.9% Step Time Lambda 63005000 1260100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18139e+03 1.19925e+04 1.75771e+01 4.77526e+01 -8.94192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39068e+04 -1.51127e+04 -1.23199e+05 3.05994e+04 -9.26001e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 5.50339e+01 1.91663e-04 DD step 63009999 load imb.: force 19.7% Step Time Lambda 63010000 1260200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96707e+03 1.19892e+04 1.88891e+01 8.33104e+01 -8.91361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41795e+04 -1.50285e+04 -1.23286e+05 3.04762e+04 -9.28094e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 -4.31614e+01 2.01337e-04 DD step 63014999 load imb.: force 22.0% Step Time Lambda 63015000 1260300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09618e+03 1.22421e+04 2.50694e+01 5.72150e+01 -8.91348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42438e+04 -1.51840e+04 -1.23142e+05 3.01964e+04 -9.29457e+04 Temperature Pressure (bar) Constr. rmsd 2.95747e+02 -1.19262e+02 1.97433e-04 DD step 63019999 load imb.: force 26.4% Step Time Lambda 63020000 1260400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93414e+03 1.21601e+04 2.05420e+01 4.92442e+01 -8.93567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41692e+04 -1.50423e+04 -1.23404e+05 3.03580e+04 -9.30461e+04 Temperature Pressure (bar) Constr. rmsd 2.97330e+02 -8.46061e+00 1.85883e-04 DD step 63024999 load imb.: force 24.7% Step Time Lambda 63025000 1260500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09723e+03 1.20173e+04 1.58141e+01 8.80605e+01 -8.92160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39270e+04 -1.49855e+04 -1.22910e+05 3.03990e+04 -9.25112e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 9.25205e+01 1.91703e-04 DD step 63029999 load imb.: force 20.3% Step Time Lambda 63030000 1260600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16938e+03 1.18207e+04 3.06456e+01 6.24684e+01 -8.99341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33340e+04 -1.48996e+04 -1.23084e+05 3.11067e+04 -9.19777e+04 Temperature Pressure (bar) Constr. rmsd 3.04662e+02 -2.20359e+01 1.97208e-04 DD step 63034999 load imb.: force 22.3% Step Time Lambda 63035000 1260700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98688e+03 1.20066e+04 2.31567e+01 7.51865e+01 -8.93513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41142e+04 -1.50700e+04 -1.23444e+05 3.08127e+04 -9.26310e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 2.57914e+00 1.94075e-04 DD step 63039999 load imb.: force 23.2% Step Time Lambda 63040000 1260800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13530e+03 1.18085e+04 1.24916e+01 5.87722e+01 -8.87493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37760e+04 -1.50284e+04 -1.22539e+05 3.10157e+04 -9.15229e+04 Temperature Pressure (bar) Constr. rmsd 3.03771e+02 -4.85588e+01 1.88812e-04 DD step 63044999 load imb.: force 25.6% Step Time Lambda 63045000 1260900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06499e+03 1.19435e+04 7.43676e+00 5.06319e+01 -8.91940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48429e+04 -1.51056e+04 -1.24076e+05 3.05845e+04 -9.34915e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 1.43408e+02 1.90958e-04 DD step 63049999 load imb.: force 23.2% Step Time Lambda 63050000 1261000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97116e+03 1.15431e+04 2.32231e+01 6.07246e+01 -8.89106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38482e+04 -1.49201e+04 -1.23081e+05 3.05821e+04 -9.24985e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 1.71194e+01 1.98959e-04 DD step 63054999 load imb.: force 23.2% Step Time Lambda 63055000 1261100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93373e+03 1.17405e+04 2.26569e+01 6.32836e+01 -8.95460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37750e+04 -1.49188e+04 -1.23480e+05 3.08347e+04 -9.26450e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 -1.04686e+01 1.86439e-04 DD step 63059999 load imb.: force 23.0% Step Time Lambda 63060000 1261200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80263e+03 1.19810e+04 2.56600e+01 6.20877e+01 -8.93747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37063e+04 -1.50243e+04 -1.23234e+05 3.01954e+04 -9.30385e+04 Temperature Pressure (bar) Constr. rmsd 2.95737e+02 -7.63560e+01 1.87805e-04 DD step 63064999 load imb.: force 21.9% Step Time Lambda 63065000 1261300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15166e+03 1.17510e+04 6.15990e+00 4.56994e+01 -8.95902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.50658e+04 -1.23629e+05 3.07825e+04 -9.28463e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -3.06492e+01 1.98571e-04 DD step 63069999 load imb.: force 22.1% Step Time Lambda 63070000 1261400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25300e+03 1.18557e+04 1.93422e+01 7.50393e+01 -8.93165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38476e+04 -1.50631e+04 -1.23024e+05 3.09873e+04 -9.20368e+04 Temperature Pressure (bar) Constr. rmsd 3.03493e+02 6.46247e+00 1.99659e-04 DD step 63074999 load imb.: force 23.3% Step Time Lambda 63075000 1261500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01572e+03 1.20105e+04 8.41378e+00 4.23807e+01 -8.91222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36206e+04 -1.50505e+04 -1.22716e+05 3.07133e+04 -9.20031e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -3.77605e+00 1.94424e-04 DD step 63079999 load imb.: force 23.5% Step Time Lambda 63080000 1261600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28895e+03 1.17814e+04 2.18514e+01 9.32804e+01 -8.93721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36090e+04 -1.51398e+04 -1.22935e+05 3.07870e+04 -9.21485e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 1.41844e+01 1.97475e-04 DD step 63084999 load imb.: force 23.4% Step Time Lambda 63085000 1261700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86726e+03 1.19013e+04 2.76665e+01 6.96842e+01 -8.88649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39703e+04 -1.50362e+04 -1.23005e+05 3.06268e+04 -9.23786e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 -5.81256e-01 1.97040e-04 DD step 63089999 load imb.: force 22.6% Step Time Lambda 63090000 1261800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11643e+03 1.19171e+04 3.48191e+01 6.37300e+01 -8.93333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36335e+04 -1.50332e+04 -1.22868e+05 3.06454e+04 -9.22224e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 -6.50334e+01 1.89588e-04 DD step 63094999 load imb.: force 25.4% Step Time Lambda 63095000 1261900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88499e+03 1.18444e+04 1.22796e+01 6.85468e+01 -8.93235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35348e+04 -1.48790e+04 -1.22927e+05 3.10060e+04 -9.19210e+04 Temperature Pressure (bar) Constr. rmsd 3.03676e+02 2.08183e+01 1.91278e-04 DD step 63099999 load imb.: force 24.6% Step Time Lambda 63100000 1262000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09466e+03 1.18899e+04 1.17517e+01 6.95735e+01 -8.89022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37737e+04 -1.50132e+04 -1.22623e+05 3.07616e+04 -9.18615e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 1.82132e+01 2.11345e-04 DD step 63104999 load imb.: force 23.3% Step Time Lambda 63105000 1262100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99373e+03 1.19577e+04 2.69220e+01 6.38381e+01 -8.91995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42375e+04 -1.50618e+04 -1.23457e+05 3.04676e+04 -9.29890e+04 Temperature Pressure (bar) Constr. rmsd 2.98403e+02 -8.68649e+01 1.86272e-04 DD step 63109999 load imb.: force 20.8% Step Time Lambda 63110000 1262200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05525e+03 1.14906e+04 1.51713e+01 7.81233e+01 -8.92585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32040e+04 -1.50246e+04 -1.22848e+05 3.08012e+04 -9.20468e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 1.93538e+01 1.90502e-04 DD step 63114999 load imb.: force 22.0% Step Time Lambda 63115000 1262300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10257e+03 1.17345e+04 1.78511e+01 5.81209e+01 -8.91722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38158e+04 -1.50023e+04 -1.23077e+05 3.06579e+04 -9.24193e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 7.31143e+01 2.02820e-04 DD step 63119999 load imb.: force 18.7% Step Time Lambda 63120000 1262400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96846e+03 1.18169e+04 1.36172e+01 6.11437e+01 -8.89216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40757e+04 -1.49927e+04 -1.23130e+05 3.05715e+04 -9.25584e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 6.49942e+01 1.95373e-04 DD step 63124999 load imb.: force 25.3% Step Time Lambda 63125000 1262500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87176e+03 1.19890e+04 2.58000e+01 6.30034e+01 -8.98076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35783e+04 -1.49875e+04 -1.23424e+05 3.09623e+04 -9.24616e+04 Temperature Pressure (bar) Constr. rmsd 3.03249e+02 -9.00465e+01 1.97757e-04 DD step 63129999 load imb.: force 22.1% Step Time Lambda 63130000 1262600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97861e+03 1.18264e+04 2.00175e+01 5.65429e+01 -8.93832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36126e+04 -1.50540e+04 -1.23168e+05 3.05982e+04 -9.25701e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -5.59060e+01 2.01366e-04 Writing checkpoint, step 63131375 at Thu Apr 2 15:25:04 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Thu Apr 2 15:25:58 2015 Host: nid00621 pid: 17040 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 761 762 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 755 761 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.56 nm Y 3.12 nm Z 3.17 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.562 nm atoms separated by up to 5 constraints (-rcon) 1.562 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.77 Y 0.38 Z 0.38 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 63131375: 137 159 155 133 134 146 148 140 127 147 153 135 139 148 158 130 129 158 147 135 138 153 161 140 134 159 150 142 137 161 162 137 Grid: 4 x 5 x 5 cells Initial temperature: 296.938 K Started mdrun on node 0 Thu Apr 2 15:25:58 2015 Step Time Lambda 63131375 1262627.50000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95257e+03 1.18329e+04 2.13798e+01 5.10648e+01 -8.91634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44961e+04 -1.50642e+04 -1.23866e+05 3.02925e+04 -9.35733e+04 Temperature Pressure (bar) Constr. rmsd 2.96688e+02 3.25492e+01 0.00000e+00 DD step 63131379 load imb.: force 19.7% DD step 63134999 load imb.: force 21.3% Step Time Lambda 63135000 1262700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16395e+03 1.19269e+04 2.22298e+01 5.42047e+01 -8.90422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37705e+04 -1.51264e+04 -1.22772e+05 3.08629e+04 -9.19089e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -2.16199e+01 1.92484e-04 DD step 63139999 load imb.: force 21.5% Step Time Lambda 63140000 1262800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19941e+03 1.19350e+04 1.52624e+01 4.27188e+01 -8.92559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40726e+04 -1.50305e+04 -1.23167e+05 3.04289e+04 -9.27377e+04 Temperature Pressure (bar) Constr. rmsd 2.98024e+02 -1.90699e+01 1.91747e-04 DD step 63144999 load imb.: force 22.1% Step Time Lambda 63145000 1262900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04059e+03 1.19133e+04 2.36772e+01 5.31258e+01 -8.94168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34083e+04 -1.49792e+04 -1.22774e+05 3.05719e+04 -9.22017e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 1.33419e+00 1.86632e-04 DD step 63149999 load imb.: force 18.3% Step Time Lambda 63150000 1263000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04976e+03 1.20428e+04 1.68544e+01 6.61866e+01 -8.92379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.50607e+04 -1.23736e+05 3.06288e+04 -9.31068e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 -6.91270e+00 1.98960e-04 DD step 63154999 load imb.: force 20.5% Step Time Lambda 63155000 1263100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04493e+03 1.17020e+04 1.41263e+01 7.57038e+01 -8.90279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40540e+04 -1.49682e+04 -1.23213e+05 3.07072e+04 -9.25062e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 4.25326e+01 2.10541e-04 DD step 63159999 load imb.: force 20.9% Step Time Lambda 63160000 1263200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98571e+03 1.18061e+04 1.39570e+01 3.90109e+01 -8.89652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40358e+04 -1.48846e+04 -1.23041e+05 3.11584e+04 -9.18824e+04 Temperature Pressure (bar) Constr. rmsd 3.05169e+02 1.13484e+02 2.15594e-04 DD step 63164999 load imb.: force 22.1% Step Time Lambda 63165000 1263300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18809e+03 1.21306e+04 2.81097e+01 5.33623e+01 -8.90512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40988e+04 -1.51706e+04 -1.22920e+05 3.04246e+04 -9.24958e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 1.13591e+01 1.79287e-04 DD step 63169999 load imb.: force 22.2% Step Time Lambda 63170000 1263400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93830e+03 1.20680e+04 3.66632e+01 5.27546e+01 -8.93376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42483e+04 -1.50978e+04 -1.23588e+05 3.04900e+04 -9.30980e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 1.40939e+01 1.85894e-04 DD step 63174999 load imb.: force 25.1% Step Time Lambda 63175000 1263500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02317e+03 1.18153e+04 1.67631e+01 7.15100e+01 -8.85482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40338e+04 -1.52026e+04 -1.22858e+05 3.04911e+04 -9.23666e+04 Temperature Pressure (bar) Constr. rmsd 2.98634e+02 7.42010e+01 2.02914e-04 DD step 63179999 load imb.: force 23.7% Step Time Lambda 63180000 1263600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01644e+03 1.21403e+04 1.65030e+01 6.64354e+01 -8.91343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41021e+04 -1.51796e+04 -1.23176e+05 3.03317e+04 -9.28445e+04 Temperature Pressure (bar) Constr. rmsd 2.97072e+02 -6.39695e+01 1.95116e-04 DD step 63184999 load imb.: force 20.9% Step Time Lambda 63185000 1263700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88750e+03 1.17353e+04 1.44792e+01 8.49578e+01 -8.89412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40562e+04 -1.49104e+04 -1.23186e+05 3.07752e+04 -9.24104e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 4.73778e+01 1.94197e-04 DD step 63189999 load imb.: force 21.2% Step Time Lambda 63190000 1263800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19039e+03 1.19258e+04 1.70389e+01 4.30578e+01 -8.91238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43486e+04 -1.50843e+04 -1.23380e+05 3.05348e+04 -9.28455e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 9.11284e+01 1.98430e-04 DD step 63194999 load imb.: force 24.0% Step Time Lambda 63195000 1263900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08188e+03 1.20320e+04 2.93555e+01 7.77880e+01 -8.91483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41523e+04 -1.49603e+04 -1.23040e+05 3.03808e+04 -9.26592e+04 Temperature Pressure (bar) Constr. rmsd 2.97553e+02 3.94874e+01 1.96766e-04 DD step 63199999 load imb.: force 21.4% Step Time Lambda 63200000 1264000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98395e+03 1.21427e+04 1.99373e+01 3.78039e+01 -8.91766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38982e+04 -1.50804e+04 -1.22971e+05 3.03293e+04 -9.26415e+04 Temperature Pressure (bar) Constr. rmsd 2.97048e+02 -1.95631e+01 2.05357e-04 DD step 63204999 load imb.: force 22.3% Step Time Lambda 63205000 1264100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88614e+03 1.18291e+04 2.57063e+01 6.25267e+01 -8.92709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34363e+04 -1.49433e+04 -1.22847e+05 3.04614e+04 -9.23857e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 -1.15561e+01 2.01280e-04 DD step 63209999 load imb.: force 20.1% Step Time Lambda 63210000 1264200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15740e+03 1.19988e+04 3.10647e+01 6.28266e+01 -8.83191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43444e+04 -1.51508e+04 -1.22564e+05 3.10743e+04 -9.14899e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 2.23102e+00 2.00297e-04 DD step 63214999 load imb.: force 21.1% Step Time Lambda 63215000 1264300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96625e+03 1.18213e+04 3.19292e+01 6.03671e+01 -8.84083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39100e+04 -1.50581e+04 -1.22497e+05 3.08188e+04 -9.16778e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 5.68933e+01 1.95897e-04 DD step 63219999 load imb.: force 20.5% Step Time Lambda 63220000 1264400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97868e+03 1.19660e+04 1.32813e+01 4.87716e+01 -9.02680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38506e+04 -1.50752e+04 -1.24187e+05 3.05709e+04 -9.36162e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 -5.43832e+01 1.94266e-04 DD step 63224999 load imb.: force 21.0% Step Time Lambda 63225000 1264500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10191e+03 1.19394e+04 1.27183e+01 5.22978e+01 -8.91163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39720e+04 -1.50262e+04 -1.23008e+05 3.09770e+04 -9.20312e+04 Temperature Pressure (bar) Constr. rmsd 3.03392e+02 8.48703e+00 1.99803e-04 DD step 63229999 load imb.: force 24.2% Step Time Lambda 63230000 1264600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05195e+03 1.19617e+04 1.90160e+01 4.84682e+01 -8.93517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38190e+04 -1.49646e+04 -1.23054e+05 3.04573e+04 -9.25968e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 -3.82886e+01 1.82528e-04 DD step 63234999 load imb.: force 20.1% Step Time Lambda 63235000 1264700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07057e+03 1.18254e+04 1.74697e+01 5.59574e+01 -8.91083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36728e+04 -1.50694e+04 -1.22881e+05 3.11735e+04 -9.17076e+04 Temperature Pressure (bar) Constr. rmsd 3.05316e+02 8.73689e+01 1.98519e-04 DD step 63239999 load imb.: force 21.2% Step Time Lambda 63240000 1264800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96055e+03 1.17110e+04 2.23774e+01 7.40893e+01 -8.89573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34319e+04 -1.49140e+04 -1.22535e+05 3.03811e+04 -9.21541e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 -4.99782e+01 1.89210e-04 DD step 63244999 load imb.: force 20.9% Step Time Lambda 63245000 1264900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01521e+03 1.17860e+04 1.05270e+01 5.89369e+01 -8.90363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41995e+04 -1.48804e+04 -1.23246e+05 3.05452e+04 -9.27003e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 5.22611e+01 1.93303e-04 DD step 63249999 load imb.: force 20.7% Step Time Lambda 63250000 1265000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99061e+03 1.17841e+04 1.69951e+01 4.36734e+01 -9.02341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37664e+04 -1.50343e+04 -1.24199e+05 3.05248e+04 -9.36746e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 5.01054e+01 1.99572e-04 DD step 63254999 load imb.: force 21.5% Step Time Lambda 63255000 1265100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01761e+03 1.20310e+04 1.75066e+01 4.59344e+01 -8.91991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38657e+04 -1.49609e+04 -1.22914e+05 3.11211e+04 -9.17926e+04 Temperature Pressure (bar) Constr. rmsd 3.04803e+02 -1.05774e+01 2.14276e-04 DD step 63259999 load imb.: force 19.1% Step Time Lambda 63260000 1265200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06026e+03 1.17019e+04 1.40941e+01 6.15258e+01 -8.90480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36249e+04 -1.48825e+04 -1.22718e+05 3.06062e+04 -9.21114e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 -3.92198e+01 1.94208e-04 DD step 63264999 load imb.: force 20.5% Step Time Lambda 63265000 1265300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06275e+03 1.20405e+04 2.21501e+01 7.85310e+01 -8.95843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37718e+04 -1.49966e+04 -1.23149e+05 3.06306e+04 -9.25182e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 -1.02670e+01 2.13356e-04 DD step 63269999 load imb.: force 19.5% Step Time Lambda 63270000 1265400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94811e+03 1.18370e+04 1.20180e+01 5.94398e+01 -8.88044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43545e+04 -1.49032e+04 -1.23206e+05 3.06213e+04 -9.25842e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 -5.57706e+00 2.02877e-04 DD step 63274999 load imb.: force 23.4% Step Time Lambda 63275000 1265500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01228e+03 1.19888e+04 2.79704e+01 6.83454e+01 -8.90248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40116e+04 -1.50272e+04 -1.22966e+05 3.10337e+04 -9.19325e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 -2.56980e-02 1.98882e-04 DD step 63279999 load imb.: force 26.3% Step Time Lambda 63280000 1265600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99657e+03 1.19152e+04 2.17948e+01 5.95617e+01 -8.93651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38720e+04 -1.50262e+04 -1.23270e+05 3.09870e+04 -9.22831e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 -7.78207e+01 1.93888e-04 DD step 63284999 load imb.: force 22.9% Step Time Lambda 63285000 1265700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13269e+03 1.18749e+04 1.52408e+01 6.33622e+01 -8.92722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40325e+04 -1.51498e+04 -1.23368e+05 3.04568e+04 -9.29114e+04 Temperature Pressure (bar) Constr. rmsd 2.98297e+02 -8.10106e+00 1.91205e-04 DD step 63289999 load imb.: force 24.9% Step Time Lambda 63290000 1265800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99736e+03 1.20496e+04 1.00059e+01 6.48039e+01 -8.93017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43852e+04 -1.50653e+04 -1.23630e+05 3.06957e+04 -9.29348e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 -2.33225e+01 1.95042e-04 DD step 63294999 load imb.: force 23.5% Step Time Lambda 63295000 1265900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11296e+03 1.17272e+04 2.20334e+01 5.35310e+01 -8.87477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37949e+04 -1.50280e+04 -1.22655e+05 3.05017e+04 -9.21532e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 7.87862e+00 1.93029e-04 DD step 63299999 load imb.: force 25.1% Step Time Lambda 63300000 1266000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27294e+03 1.20766e+04 1.30195e+01 3.99369e+01 -8.91498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46965e+04 -1.52195e+04 -1.23663e+05 3.07455e+04 -9.29178e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 3.63786e+01 1.99179e-04 DD step 63304999 load imb.: force 18.9% Step Time Lambda 63305000 1266100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20750e+03 1.21682e+04 3.10039e+01 7.28042e+01 -8.97679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40787e+04 -1.50583e+04 -1.23425e+05 3.04909e+04 -9.29345e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 3.32775e+01 1.93665e-04 DD step 63309999 load imb.: force 22.8% Step Time Lambda 63310000 1266200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98731e+03 1.18611e+04 1.86177e+01 6.93310e+01 -8.93941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40101e+04 -1.49433e+04 -1.23411e+05 3.08359e+04 -9.25752e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 -5.12618e+01 1.92793e-04 DD step 63314999 load imb.: force 27.3% Step Time Lambda 63315000 1266300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99094e+03 1.21466e+04 2.43598e+01 5.39194e+01 -8.89344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42971e+04 -1.52070e+04 -1.23223e+05 3.06275e+04 -9.25952e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 4.83249e+01 1.92083e-04 DD step 63319999 load imb.: force 22.8% Step Time Lambda 63320000 1266400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02482e+03 1.19656e+04 2.25570e+01 7.70858e+01 -8.89948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44369e+04 -1.50816e+04 -1.23423e+05 3.05550e+04 -9.28681e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 8.79770e+01 1.97181e-04 DD step 63324999 load imb.: force 21.0% Step Time Lambda 63325000 1266500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00674e+03 1.18773e+04 1.99268e+01 5.44993e+01 -8.91014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36040e+04 -1.49464e+04 -1.22693e+05 3.01720e+04 -9.25213e+04 Temperature Pressure (bar) Constr. rmsd 2.95508e+02 4.09816e+01 1.94081e-04 DD step 63329999 load imb.: force 21.7% Step Time Lambda 63330000 1266600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03862e+03 1.19635e+04 1.73887e+01 4.44605e+01 -8.90915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42787e+04 -1.51534e+04 -1.23460e+05 3.09894e+04 -9.24704e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 -8.54721e+01 1.94480e-04 DD step 63334999 load imb.: force 23.7% Step Time Lambda 63335000 1266700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07383e+03 1.19323e+04 1.24404e+01 4.38340e+01 -8.83935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37550e+04 -1.49626e+04 -1.22049e+05 3.02942e+04 -9.17544e+04 Temperature Pressure (bar) Constr. rmsd 2.96705e+02 6.84607e+01 1.99030e-04 DD step 63339999 load imb.: force 19.6% Step Time Lambda 63340000 1266800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98247e+03 1.18183e+04 1.28376e+01 6.17814e+01 -8.93437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36026e+04 -1.48560e+04 -1.22927e+05 3.08733e+04 -9.20536e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 -8.86565e+01 1.95827e-04 DD step 63344999 load imb.: force 20.7% Step Time Lambda 63345000 1266900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13579e+03 1.19987e+04 2.50899e+01 8.21310e+01 -8.93882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42219e+04 -1.49780e+04 -1.23346e+05 3.06467e+04 -9.26997e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 6.15711e+01 1.96854e-04 DD step 63349999 load imb.: force 19.7% Step Time Lambda 63350000 1267000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85780e+03 1.18416e+04 1.58715e+01 4.95469e+01 -8.92242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37239e+04 -1.48993e+04 -1.23083e+05 3.05619e+04 -9.25207e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 -2.92384e+01 2.01958e-04 DD step 63354999 load imb.: force 23.3% Step Time Lambda 63355000 1267100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17882e+03 1.18651e+04 1.69200e+01 4.74323e+01 -8.86705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43463e+04 -1.50673e+04 -1.22976e+05 3.03492e+04 -9.26267e+04 Temperature Pressure (bar) Constr. rmsd 2.97244e+02 -6.06448e+00 1.94756e-04 DD step 63359999 load imb.: force 20.2% Step Time Lambda 63360000 1267200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01360e+03 1.21600e+04 1.13001e+01 7.12883e+01 -8.95164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.51679e+04 -1.23427e+05 3.08028e+04 -9.26240e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 -4.59480e+01 2.03052e-04 DD step 63364999 load imb.: force 21.2% Step Time Lambda 63365000 1267300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01783e+03 1.17794e+04 1.47848e+01 6.99768e+01 -8.94906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32146e+04 -1.48847e+04 -1.22708e+05 3.03214e+04 -9.23865e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 9.27403e+01 1.88674e-04 DD step 63369999 load imb.: force 19.1% Step Time Lambda 63370000 1267400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98245e+03 1.17372e+04 1.46775e+01 7.42681e+01 -8.96744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35193e+04 -1.49405e+04 -1.23325e+05 3.03987e+04 -9.29268e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 -4.23958e+01 1.90461e-04 DD step 63374999 load imb.: force 20.6% Step Time Lambda 63375000 1267500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11070e+03 1.18985e+04 1.31257e+01 6.44671e+01 -8.94973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39889e+04 -1.50085e+04 -1.23408e+05 3.05743e+04 -9.28337e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 -7.71416e+01 1.89593e-04 DD step 63379999 load imb.: force 23.7% Step Time Lambda 63380000 1267600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05576e+03 1.19580e+04 1.48933e+01 4.03209e+01 -8.93252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37616e+04 -1.49929e+04 -1.23011e+05 3.12561e+04 -9.17546e+04 Temperature Pressure (bar) Constr. rmsd 3.06125e+02 -2.98986e+01 2.15739e-04 DD step 63384999 load imb.: force 22.1% Step Time Lambda 63385000 1267700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97634e+03 1.18644e+04 1.53685e+01 6.05986e+01 -8.88352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38759e+04 -1.50339e+04 -1.22828e+05 3.13119e+04 -9.15164e+04 Temperature Pressure (bar) Constr. rmsd 3.06672e+02 7.58947e+01 2.05425e-04 DD step 63389999 load imb.: force 19.8% Step Time Lambda 63390000 1267800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13653e+03 1.20515e+04 5.51860e+00 6.11398e+01 -8.94079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44107e+04 -1.52650e+04 -1.23829e+05 3.06538e+04 -9.31750e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 3.18826e+01 2.11347e-04 DD step 63394999 load imb.: force 22.4% Step Time Lambda 63395000 1267900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82740e+03 1.17520e+04 2.35045e+01 6.10497e+01 -8.91942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32345e+04 -1.47936e+04 -1.22558e+05 3.09206e+04 -9.16377e+04 Temperature Pressure (bar) Constr. rmsd 3.02840e+02 -8.88309e+01 2.03616e-04 DD step 63399999 load imb.: force 24.2% Step Time Lambda 63400000 1268000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86262e+03 1.18153e+04 1.98430e+01 6.17336e+01 -8.86612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36354e+04 -1.50649e+04 -1.22602e+05 3.02488e+04 -9.23532e+04 Temperature Pressure (bar) Constr. rmsd 2.96260e+02 4.92176e+00 1.95785e-04 DD step 63404999 load imb.: force 23.4% Step Time Lambda 63405000 1268100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17372e+03 1.20617e+04 1.23031e+01 5.12920e+01 -8.89912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43154e+04 -1.52104e+04 -1.23218e+05 3.06673e+04 -9.25508e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -3.04418e+00 1.97258e-04 DD step 63409999 load imb.: force 22.1% Step Time Lambda 63410000 1268200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07309e+03 1.18261e+04 3.22510e+01 8.97669e+01 -8.92222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33923e+04 -1.49577e+04 -1.22551e+05 3.06670e+04 -9.18840e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 1.28555e+02 1.95544e-04 DD step 63414999 load imb.: force 23.2% Step Time Lambda 63415000 1268300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11775e+03 1.18529e+04 2.12507e+01 5.80624e+01 -8.89160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41845e+04 -1.49213e+04 -1.22972e+05 3.09314e+04 -9.20405e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 -1.03304e+02 1.91283e-04 DD step 63419999 load imb.: force 21.2% Step Time Lambda 63420000 1268400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04117e+03 1.20209e+04 6.10533e+00 7.44452e+01 -8.92908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44731e+04 -1.50122e+04 -1.23633e+05 3.09449e+04 -9.26886e+04 Temperature Pressure (bar) Constr. rmsd 3.03078e+02 2.71803e+01 2.03460e-04 DD step 63424999 load imb.: force 21.1% Step Time Lambda 63425000 1268500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12964e+03 1.19572e+04 2.30094e+01 4.44699e+01 -8.90641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41477e+04 -1.51309e+04 -1.23188e+05 3.04598e+04 -9.27286e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 1.34874e+00 1.97057e-04 DD step 63429999 load imb.: force 20.1% Step Time Lambda 63430000 1268600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89306e+03 1.18503e+04 8.75414e+00 3.87330e+01 -8.92912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37101e+04 -1.50379e+04 -1.23248e+05 3.07218e+04 -9.25266e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 3.40323e+01 2.00625e-04 DD step 63434999 load imb.: force 22.4% Step Time Lambda 63435000 1268700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11382e+03 1.17420e+04 9.25726e+00 6.28483e+01 -8.87995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39270e+04 -1.49912e+04 -1.22790e+05 3.05064e+04 -9.22834e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 1.96705e+01 1.96218e-04 DD step 63439999 load imb.: force 24.1% Step Time Lambda 63440000 1268800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93382e+03 1.19313e+04 1.89076e+01 6.47018e+01 -8.91272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41450e+04 -1.49130e+04 -1.23236e+05 3.05877e+04 -9.26488e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 2.46145e+01 1.91747e-04 DD step 63444999 load imb.: force 20.3% Step Time Lambda 63445000 1268900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18928e+03 1.17751e+04 2.02306e+01 5.42800e+01 -8.95820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32451e+04 -1.50063e+04 -1.22794e+05 3.07317e+04 -9.20628e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 -1.17439e+00 2.03989e-04 DD step 63449999 load imb.: force 21.3% Step Time Lambda 63450000 1269000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96153e+03 1.20055e+04 2.21559e+01 6.79430e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38399e+04 -1.49697e+04 -1.23142e+05 3.06895e+04 -9.24520e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -1.07350e+01 1.99041e-04 DD step 63454999 load imb.: force 21.2% Step Time Lambda 63455000 1269100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90978e+03 1.16912e+04 1.25241e+01 5.41078e+01 -8.88277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35121e+04 -1.48340e+04 -1.22506e+05 3.10260e+04 -9.14802e+04 Temperature Pressure (bar) Constr. rmsd 3.03872e+02 3.42697e+01 2.05439e-04 DD step 63459999 load imb.: force 19.1% Step Time Lambda 63460000 1269200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85807e+03 1.18999e+04 1.49409e+01 6.71893e+01 -8.94903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35545e+04 -1.48678e+04 -1.23072e+05 3.02500e+04 -9.28225e+04 Temperature Pressure (bar) Constr. rmsd 2.96272e+02 -5.72933e+01 1.90100e-04 DD step 63464999 load imb.: force 24.7% Step Time Lambda 63465000 1269300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96009e+03 1.18412e+04 1.10666e+01 6.23434e+01 -8.89043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40487e+04 -1.49847e+04 -1.23063e+05 3.07504e+04 -9.23126e+04 Temperature Pressure (bar) Constr. rmsd 3.01173e+02 -5.17761e+01 1.91900e-04 DD step 63469999 load imb.: force 22.0% Step Time Lambda 63470000 1269400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06566e+03 1.18611e+04 1.44733e+01 4.71472e+01 -8.93560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38569e+04 -1.50097e+04 -1.23234e+05 3.10188e+04 -9.22154e+04 Temperature Pressure (bar) Constr. rmsd 3.03802e+02 -1.61993e+01 1.89012e-04 DD step 63474999 load imb.: force 23.8% Step Time Lambda 63475000 1269500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96478e+03 1.17323e+04 1.79172e+01 7.01976e+01 -8.92250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30355e+04 -1.49329e+04 -1.22408e+05 3.10207e+04 -9.13874e+04 Temperature Pressure (bar) Constr. rmsd 3.03820e+02 4.07611e+00 1.88726e-04 DD step 63479999 load imb.: force 23.9% Step Time Lambda 63480000 1269600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11504e+03 1.18232e+04 1.15078e+01 5.89209e+01 -8.92564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39710e+04 -1.48299e+04 -1.23049e+05 3.05204e+04 -9.25282e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 5.02589e+00 1.95647e-04 DD step 63484999 load imb.: force 22.6% Step Time Lambda 63485000 1269700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92496e+03 1.20158e+04 3.02016e+01 5.25809e+01 -8.95630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39441e+04 -1.50037e+04 -1.23487e+05 3.05047e+04 -9.29825e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 -5.87325e+01 1.90035e-04 DD step 63489999 load imb.: force 20.0% Step Time Lambda 63490000 1269800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97096e+03 1.20207e+04 2.93325e+01 5.00412e+01 -8.89994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37306e+04 -1.50736e+04 -1.22733e+05 3.05277e+04 -9.22049e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 -4.68913e+01 1.93962e-04 DD step 63494999 load imb.: force 23.9% Step Time Lambda 63495000 1269900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31978e+03 1.18499e+04 3.18769e+01 6.73422e+01 -8.95088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39397e+04 -1.50850e+04 -1.23265e+05 3.07013e+04 -9.25632e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -1.05792e+00 1.92534e-04 DD step 63499999 load imb.: force 25.3% Step Time Lambda 63500000 1270000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00037e+03 1.18951e+04 1.66974e+01 5.80023e+01 -8.93921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35985e+04 -1.51734e+04 -1.23194e+05 3.07764e+04 -9.24174e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 -1.31200e+01 1.97807e-04 DD step 63504999 load imb.: force 20.4% Step Time Lambda 63505000 1270100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99731e+03 1.18143e+04 1.11906e+01 6.34699e+01 -8.90825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35958e+04 -1.50007e+04 -1.22793e+05 3.05797e+04 -9.22130e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 8.83852e+00 2.04582e-04 DD step 63509999 load imb.: force 22.9% Step Time Lambda 63510000 1270200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96885e+03 1.18009e+04 2.24083e+01 5.72925e+01 -8.92250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38176e+04 -1.48436e+04 -1.23037e+05 3.11074e+04 -9.19293e+04 Temperature Pressure (bar) Constr. rmsd 3.04669e+02 7.24359e+01 2.00181e-04 DD step 63514999 load imb.: force 22.6% Step Time Lambda 63515000 1270300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02761e+03 1.17706e+04 2.69932e+01 7.58724e+01 -8.88127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36194e+04 -1.50163e+04 -1.22547e+05 3.09412e+04 -9.16061e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 4.61800e+01 1.88553e-04 DD step 63519999 load imb.: force 21.8% Step Time Lambda 63520000 1270400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16377e+03 1.18616e+04 1.14338e+01 6.07055e+01 -8.93617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36203e+04 -1.50013e+04 -1.22886e+05 3.07612e+04 -9.21245e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 4.01576e+01 2.02460e-04 DD step 63524999 load imb.: force 21.5% Step Time Lambda 63525000 1270500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06427e+03 1.19237e+04 2.57173e+01 5.09380e+01 -8.84261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46182e+04 -1.50250e+04 -1.23005e+05 3.07504e+04 -9.22543e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 9.09508e+01 1.97639e-04 DD step 63529999 load imb.: force 21.9% Step Time Lambda 63530000 1270600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02887e+03 1.20836e+04 2.46171e+01 7.08660e+01 -8.90969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37493e+04 -1.49654e+04 -1.22604e+05 3.02893e+04 -9.23144e+04 Temperature Pressure (bar) Constr. rmsd 2.96657e+02 -1.68747e+01 1.99738e-04 DD step 63534999 load imb.: force 25.2% Step Time Lambda 63535000 1270700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97957e+03 1.20465e+04 1.70871e+01 4.62448e+01 -8.94261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42109e+04 -1.50057e+04 -1.23553e+05 3.05618e+04 -9.29915e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -2.18294e+01 1.88027e-04 DD step 63539999 load imb.: force 24.0% Step Time Lambda 63540000 1270800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94515e+03 1.19637e+04 8.59911e+00 4.61325e+01 -8.97749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30948e+04 -1.50669e+04 -1.22973e+05 3.06821e+04 -9.22909e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 -1.95591e+00 1.97290e-04 DD step 63544999 load imb.: force 21.6% Step Time Lambda 63545000 1270900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11720e+03 1.19875e+04 2.62316e+01 4.58301e+01 -8.92831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45268e+04 -1.49597e+04 -1.23593e+05 3.04832e+04 -9.31097e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 1.45902e+01 2.18349e-04 DD step 63549999 load imb.: force 21.4% Step Time Lambda 63550000 1271000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15198e+03 1.20364e+04 1.29785e+01 9.28470e+01 -8.94741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38897e+04 -1.50729e+04 -1.23142e+05 3.05481e+04 -9.25943e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -3.33698e+01 1.91390e-04 DD step 63554999 load imb.: force 21.2% Step Time Lambda 63555000 1271100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92317e+03 1.21683e+04 1.40445e+01 5.07954e+01 -8.92581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41525e+04 -1.50939e+04 -1.23348e+05 3.04832e+04 -9.28649e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 -1.28213e+02 1.91237e-04 DD step 63559999 load imb.: force 20.5% Step Time Lambda 63560000 1271200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97827e+03 1.18686e+04 2.24408e+01 8.36980e+01 -8.89004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43834e+04 -1.50290e+04 -1.23360e+05 3.07440e+04 -9.26158e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 9.29010e+01 1.90930e-04 DD step 63564999 load imb.: force 23.4% Step Time Lambda 63565000 1271300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90378e+03 1.21177e+04 2.05949e+01 7.78093e+01 -8.88801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43501e+04 -1.50547e+04 -1.23165e+05 3.08695e+04 -9.22956e+04 Temperature Pressure (bar) Constr. rmsd 3.02339e+02 -1.02118e+01 1.98787e-04 DD step 63569999 load imb.: force 21.4% Step Time Lambda 63570000 1271400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09419e+03 1.18759e+04 1.89579e+01 5.91189e+01 -8.93797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44079e+04 -1.50772e+04 -1.23817e+05 3.06714e+04 -9.31451e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 7.71848e+01 1.98310e-04 DD step 63574999 load imb.: force 21.3% Step Time Lambda 63575000 1271500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95434e+03 1.20296e+04 2.40803e+01 8.90110e+01 -8.93204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39803e+04 -1.48637e+04 -1.23067e+05 3.02397e+04 -9.28277e+04 Temperature Pressure (bar) Constr. rmsd 2.96171e+02 -4.44641e+01 1.91677e-04 DD step 63579999 load imb.: force 21.8% Step Time Lambda 63580000 1271600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07784e+03 1.20022e+04 4.38707e+01 5.21406e+01 -8.92606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34959e+04 -1.51008e+04 -1.22681e+05 3.06846e+04 -9.19967e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 -4.69664e+01 1.96424e-04 DD step 63584999 load imb.: force 27.8% Step Time Lambda 63585000 1271700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97635e+03 1.17760e+04 1.80017e+01 5.05719e+01 -8.97623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42189e+04 -1.49104e+04 -1.24071e+05 3.03718e+04 -9.36989e+04 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 -1.04140e+02 1.95599e-04 Writing checkpoint, step 63589070 at Thu Apr 2 15:40:58 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Thu Apr 2 15:52:57 2015 Host: nid01341 pid: 24291 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 897 898 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 891 897 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.58 nm Y 3.16 nm Z 3.11 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.578 nm atoms separated by up to 5 constraints (-rcon) 1.578 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.76 Y 0.38 Z 0.39 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 63589070: 131 147 154 138 141 160 166 130 132 154 160 137 137 152 148 138 130 163 151 139 139 151 150 139 139 141 151 130 135 155 162 132 Grid: 4 x 5 x 5 cells Initial temperature: 300.014 K Started mdrun on node 0 Thu Apr 2 15:52:57 2015 Step Time Lambda 63589070 1271781.40000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95887e+03 1.19359e+04 1.14998e+01 5.47564e+01 -8.97144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33930e+04 -1.49354e+04 -1.23082e+05 3.06904e+04 -9.23913e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 -1.97328e+01 0.00000e+00 DD step 63589074 load imb.: force 24.8% DD step 63589999 load imb.: force 24.5% Step Time Lambda 63590000 1271800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93612e+03 1.17625e+04 1.26538e+01 8.42138e+01 -8.87365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39133e+04 -1.50096e+04 -1.22864e+05 3.08508e+04 -9.20131e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 6.01463e+00 1.97086e-04 DD step 63594999 load imb.: force 28.6% Step Time Lambda 63595000 1271900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97648e+03 1.18041e+04 1.24498e+01 3.88783e+01 -9.01094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37041e+04 -1.50118e+04 -1.23993e+05 3.09415e+04 -9.30520e+04 Temperature Pressure (bar) Constr. rmsd 3.03045e+02 -7.31632e+01 2.07201e-04 DD step 63599999 load imb.: force 23.3% Step Time Lambda 63600000 1272000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10716e+03 1.20083e+04 3.58465e+01 5.88298e+01 -8.94298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34392e+04 -1.50551e+04 -1.22714e+05 3.03996e+04 -9.23144e+04 Temperature Pressure (bar) Constr. rmsd 2.97737e+02 3.25908e+01 1.95764e-04 DD step 63604999 load imb.: force 21.8% Step Time Lambda 63605000 1272100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10563e+03 1.20078e+04 1.57435e+01 6.55656e+01 -8.88649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40056e+04 -1.52052e+04 -1.22881e+05 3.07937e+04 -9.20873e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 -9.99555e+01 2.03792e-04 DD step 63609999 load imb.: force 23.0% Step Time Lambda 63610000 1272200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08934e+03 1.20050e+04 2.15565e+01 4.72163e+01 -8.89082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35784e+04 -1.49165e+04 -1.22240e+05 3.05940e+04 -9.16460e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 1.09427e+02 1.97520e-04 DD step 63614999 load imb.: force 26.6% Step Time Lambda 63615000 1272300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23508e+03 1.18547e+04 7.17586e+00 5.82304e+01 -8.87141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46307e+04 -1.50134e+04 -1.23203e+05 3.07915e+04 -9.24114e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 1.24621e+02 1.89818e-04 DD step 63619999 load imb.: force 23.8% Step Time Lambda 63620000 1272400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99501e+03 1.20932e+04 6.17717e+00 4.45540e+01 -8.92303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37709e+04 -1.50375e+04 -1.22900e+05 3.08920e+04 -9.20077e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -6.71376e+01 1.98295e-04 DD step 63624999 load imb.: force 23.9% Step Time Lambda 63625000 1272500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17096e+03 1.16518e+04 1.43675e+01 5.06342e+01 -8.90692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38022e+04 -1.49983e+04 -1.22982e+05 3.07092e+04 -9.22728e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 8.59941e+01 1.88961e-04 DD step 63629999 load imb.: force 25.3% Step Time Lambda 63630000 1272600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02467e+03 1.18961e+04 1.25851e+01 4.39746e+01 -8.91285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42861e+04 -1.49803e+04 -1.23418e+05 3.05553e+04 -9.28623e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 2.91405e+01 1.89137e-04 DD step 63634999 load imb.: force 22.2% Step Time Lambda 63635000 1272700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11957e+03 1.18451e+04 1.21316e+01 7.45708e+01 -8.97849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36098e+04 -1.50139e+04 -1.23357e+05 3.04357e+04 -9.29216e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 5.88303e+01 1.81157e-04 DD step 63639999 load imb.: force 20.2% Step Time Lambda 63640000 1272800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08247e+03 1.17741e+04 1.01158e+01 7.45577e+01 -8.95613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38513e+04 -1.49105e+04 -1.23382e+05 3.05780e+04 -9.28038e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 5.33383e+01 1.93302e-04 DD step 63644999 load imb.: force 21.3% Step Time Lambda 63645000 1272900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04064e+03 1.17878e+04 1.57739e+01 3.91120e+01 -8.89458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40919e+04 -1.49669e+04 -1.23121e+05 3.07325e+04 -9.23887e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 6.17937e+01 2.02350e-04 DD step 63649999 load imb.: force 26.6% Step Time Lambda 63650000 1273000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94122e+03 1.17152e+04 1.61577e+01 9.43713e+01 -8.88599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36136e+04 -1.49680e+04 -1.22674e+05 3.09363e+04 -9.17382e+04 Temperature Pressure (bar) Constr. rmsd 3.02994e+02 8.68158e+01 1.96430e-04 DD step 63654999 load imb.: force 23.4% Step Time Lambda 63655000 1273100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96962e+03 1.16321e+04 7.00764e+00 6.07786e+01 -9.00002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33115e+04 -1.50096e+04 -1.23652e+05 3.04958e+04 -9.31560e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 -4.99587e+01 1.92958e-04 DD step 63659999 load imb.: force 21.6% Step Time Lambda 63660000 1273200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72173e+03 1.20765e+04 8.52330e+00 6.57587e+01 -8.88218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38833e+04 -1.49178e+04 -1.22750e+05 3.05961e+04 -9.21544e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -3.88411e+01 1.93058e-04 DD step 63664999 load imb.: force 22.3% Step Time Lambda 63665000 1273300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26956e+03 1.18258e+04 2.88899e+01 6.11684e+01 -8.91692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38548e+04 -1.51337e+04 -1.22972e+05 3.07655e+04 -9.22067e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 9.90968e+00 2.12885e-04 DD step 63669999 load imb.: force 21.7% Step Time Lambda 63670000 1273400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25509e+03 1.19623e+04 1.64140e+01 5.12900e+01 -8.89411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43662e+04 -1.50897e+04 -1.23112e+05 3.07892e+04 -9.23227e+04 Temperature Pressure (bar) Constr. rmsd 3.01553e+02 -1.45953e+01 1.96467e-04 DD step 63674999 load imb.: force 21.4% Step Time Lambda 63675000 1273500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96343e+03 1.18802e+04 2.53137e+01 4.14536e+01 -8.94353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39936e+04 -1.51039e+04 -1.23622e+05 3.05259e+04 -9.30964e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 -1.53540e+01 1.96577e-04 DD step 63679999 load imb.: force 25.3% Step Time Lambda 63680000 1273600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10774e+03 1.16227e+04 2.30083e+01 8.87870e+01 -8.97822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32895e+04 -1.49247e+04 -1.23154e+05 3.09625e+04 -9.21917e+04 Temperature Pressure (bar) Constr. rmsd 3.03250e+02 -3.01612e+01 1.90816e-04 DD step 63684999 load imb.: force 22.1% Step Time Lambda 63685000 1273700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05942e+03 1.17704e+04 2.17420e+01 5.97081e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39577e+04 -1.50624e+04 -1.23349e+05 3.03420e+04 -9.30069e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 -3.62451e+00 1.83885e-04 DD step 63689999 load imb.: force 21.5% Step Time Lambda 63690000 1273800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93433e+03 1.19288e+04 1.92355e+01 4.78959e+01 -8.96434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45804e+04 -1.49669e+04 -1.24260e+05 3.03505e+04 -9.39099e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 1.20399e+01 2.00946e-04 DD step 63694999 load imb.: force 21.3% Step Time Lambda 63695000 1273900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82989e+03 1.21315e+04 2.18877e+01 5.46621e+01 -8.91020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42196e+04 -1.48413e+04 -1.23125e+05 3.08255e+04 -9.22995e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 -3.00631e+01 2.04049e-04 DD step 63699999 load imb.: force 27.3% Step Time Lambda 63700000 1274000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85398e+03 1.21016e+04 1.96463e+01 5.30656e+01 -8.94682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40914e+04 -1.49546e+04 -1.23486e+05 3.04276e+04 -9.30583e+04 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 6.57733e+00 1.91979e-04 DD step 63704999 load imb.: force 22.2% Step Time Lambda 63705000 1274100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92652e+03 1.18225e+04 2.43209e+01 6.66078e+01 -8.90544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39530e+04 -1.50498e+04 -1.23217e+05 3.03910e+04 -9.28262e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 7.01735e+01 1.99479e-04 DD step 63709999 load imb.: force 20.9% Step Time Lambda 63710000 1274200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21415e+03 1.17878e+04 3.19420e+01 5.31108e+01 -8.96228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31266e+04 -1.50511e+04 -1.22714e+05 3.10749e+04 -9.16386e+04 Temperature Pressure (bar) Constr. rmsd 3.04351e+02 9.65097e+01 1.97910e-04 DD step 63714999 load imb.: force 23.5% Step Time Lambda 63715000 1274300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00482e+03 1.20711e+04 1.72077e+01 4.21899e+01 -8.92712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43025e+04 -1.51041e+04 -1.23543e+05 3.03261e+04 -9.32164e+04 Temperature Pressure (bar) Constr. rmsd 2.97017e+02 8.91697e+01 1.97991e-04 DD step 63719999 load imb.: force 24.1% Step Time Lambda 63720000 1274400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95163e+03 1.17496e+04 1.88823e+01 8.16460e+01 -8.96065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35456e+04 -1.48876e+04 -1.23238e+05 3.02610e+04 -9.29769e+04 Temperature Pressure (bar) Constr. rmsd 2.96380e+02 1.41925e+01 1.93018e-04 DD step 63724999 load imb.: force 20.5% Step Time Lambda 63725000 1274500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09984e+03 1.18903e+04 1.05153e+01 4.85469e+01 -8.93896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38593e+04 -1.50502e+04 -1.23250e+05 3.03163e+04 -9.29336e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 -6.94004e+01 1.92654e-04 DD step 63729999 load imb.: force 25.9% Step Time Lambda 63730000 1274600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94884e+03 1.19435e+04 2.07552e+01 4.71503e+01 -8.93033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41133e+04 -1.49767e+04 -1.23433e+05 3.06647e+04 -9.27684e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 -2.85315e+01 2.03496e-04 DD step 63734999 load imb.: force 23.0% Step Time Lambda 63735000 1274700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14393e+03 1.20946e+04 6.52789e+00 5.26499e+01 -8.90207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43758e+04 -1.50817e+04 -1.23181e+05 3.06380e+04 -9.25426e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 -2.02529e+01 1.87065e-04 DD step 63739999 load imb.: force 24.2% Step Time Lambda 63740000 1274800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14311e+03 1.19300e+04 1.25476e+01 6.55535e+01 -8.93026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40059e+04 -1.50102e+04 -1.23168e+05 3.12315e+04 -9.19360e+04 Temperature Pressure (bar) Constr. rmsd 3.05885e+02 2.95134e+01 2.05325e-04 DD step 63744999 load imb.: force 21.0% Step Time Lambda 63745000 1274900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94933e+03 1.18804e+04 1.78958e+01 6.02529e+01 -8.94182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40944e+04 -1.50191e+04 -1.23624e+05 3.03769e+04 -9.32470e+04 Temperature Pressure (bar) Constr. rmsd 2.97515e+02 3.15343e+01 1.92667e-04 DD step 63749999 load imb.: force 25.7% Step Time Lambda 63750000 1275000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07213e+03 1.18744e+04 2.55901e+01 5.88010e+01 -8.88665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44118e+04 -1.50247e+04 -1.23272e+05 3.07643e+04 -9.25078e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 -6.05627e+00 2.00596e-04 DD step 63754999 load imb.: force 24.0% Step Time Lambda 63755000 1275100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09020e+03 1.18756e+04 2.93829e+01 7.44752e+01 -8.94704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34147e+04 -1.50226e+04 -1.22838e+05 3.07654e+04 -9.20726e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -3.92433e+01 1.94774e-04 DD step 63759999 load imb.: force 24.6% Step Time Lambda 63760000 1275200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13133e+03 1.20232e+04 1.96400e+01 6.41471e+01 -8.94785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.51856e+04 -1.24084e+05 3.07363e+04 -9.33478e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 -3.54365e+01 2.07239e-04 DD step 63764999 load imb.: force 23.1% Step Time Lambda 63765000 1275300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18171e+03 1.20011e+04 2.03316e+01 6.71291e+01 -8.93994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38866e+04 -1.49773e+04 -1.22993e+05 3.08067e+04 -9.21863e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 5.48655e+01 1.96190e-04 DD step 63769999 load imb.: force 28.2% Step Time Lambda 63770000 1275400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10521e+03 1.15651e+04 1.09164e+01 5.89127e+01 -8.91818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35560e+04 -1.50015e+04 -1.22999e+05 3.06149e+04 -9.23843e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 2.35290e+01 1.98268e-04 DD step 63774999 load imb.: force 21.4% Step Time Lambda 63775000 1275500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92088e+03 1.18692e+04 3.12243e+01 6.15752e+01 -8.96994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37280e+04 -1.50354e+04 -1.23580e+05 3.05630e+04 -9.30168e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 -2.34883e+01 1.96411e-04 DD step 63779999 load imb.: force 21.5% Step Time Lambda 63780000 1275600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12062e+03 1.16337e+04 1.55303e+01 6.97724e+01 -8.91995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36136e+04 -1.50070e+04 -1.22980e+05 3.03010e+04 -9.26795e+04 Temperature Pressure (bar) Constr. rmsd 2.96771e+02 8.62047e+01 1.94997e-04 DD step 63784999 load imb.: force 20.6% Step Time Lambda 63785000 1275700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99147e+03 1.19617e+04 2.18189e+01 7.72903e+01 -8.95757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39182e+04 -1.50646e+04 -1.23506e+05 3.06931e+04 -9.28132e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -1.25732e+02 1.95911e-04 DD step 63789999 load imb.: force 25.4% Step Time Lambda 63790000 1275800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03615e+03 1.20479e+04 8.26184e+00 7.24920e+01 -8.96901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38319e+04 -1.50671e+04 -1.23424e+05 3.03578e+04 -9.30665e+04 Temperature Pressure (bar) Constr. rmsd 2.97328e+02 -4.21841e+01 1.88907e-04 DD step 63794999 load imb.: force 18.9% Step Time Lambda 63795000 1275900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19812e+03 1.16422e+04 2.71083e+01 4.60939e+01 -8.93511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38137e+04 -1.49721e+04 -1.23223e+05 3.03318e+04 -9.28917e+04 Temperature Pressure (bar) Constr. rmsd 2.97073e+02 -8.73663e+01 1.86563e-04 DD step 63799999 load imb.: force 20.2% Step Time Lambda 63800000 1276000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83484e+03 1.16906e+04 1.16547e+01 7.04907e+01 -8.95002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32002e+04 -1.47401e+04 -1.22833e+05 3.01652e+04 -9.26677e+04 Temperature Pressure (bar) Constr. rmsd 2.95441e+02 6.00969e+01 1.88411e-04 DD step 63804999 load imb.: force 23.5% Step Time Lambda 63805000 1276100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18059e+03 1.20013e+04 2.21382e+01 6.84805e+01 -8.96286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41440e+04 -1.51336e+04 -1.23634e+05 3.09161e+04 -9.27176e+04 Temperature Pressure (bar) Constr. rmsd 3.02795e+02 -9.80473e+01 1.88902e-04 DD step 63809999 load imb.: force 21.7% Step Time Lambda 63810000 1276200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85097e+03 1.17990e+04 2.03646e+01 6.07437e+01 -8.91424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36133e+04 -1.49092e+04 -1.22934e+05 3.07498e+04 -9.21840e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 -1.45312e+00 2.00458e-04 DD step 63814999 load imb.: force 22.0% Step Time Lambda 63815000 1276300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89783e+03 1.19818e+04 1.16524e+01 6.39843e+01 -8.92210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41486e+04 -1.50626e+04 -1.23477e+05 3.07184e+04 -9.27585e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 -5.61139e+01 1.97223e-04 DD step 63819999 load imb.: force 24.7% Step Time Lambda 63820000 1276400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00830e+03 1.19496e+04 1.97971e+01 6.51560e+01 -8.88452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42434e+04 -1.50567e+04 -1.23103e+05 3.03212e+04 -9.27814e+04 Temperature Pressure (bar) Constr. rmsd 2.96969e+02 8.31047e+00 1.89347e-04 DD step 63824999 load imb.: force 20.4% Step Time Lambda 63825000 1276500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29551e+03 1.20772e+04 1.87082e+01 5.96510e+01 -8.92024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45429e+04 -1.52448e+04 -1.23539e+05 3.05951e+04 -9.29439e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 1.41439e+01 1.98842e-04 DD step 63829999 load imb.: force 26.4% Step Time Lambda 63830000 1276600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12189e+03 1.18886e+04 1.36852e+01 7.28095e+01 -8.94338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38255e+04 -1.49731e+04 -1.23135e+05 3.08214e+04 -9.23139e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 -1.79366e+01 1.85834e-04 DD step 63834999 load imb.: force 25.2% Step Time Lambda 63835000 1276700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01266e+03 1.20675e+04 2.25789e+01 3.36085e+01 -8.93706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44529e+04 -1.51528e+04 -1.23840e+05 3.04743e+04 -9.33656e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 7.97739e+00 2.06060e-04 DD step 63839999 load imb.: force 25.1% Step Time Lambda 63840000 1276800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87144e+03 1.19747e+04 1.62968e+01 5.86767e+01 -8.91964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41693e+04 -1.50859e+04 -1.23530e+05 3.04062e+04 -9.31242e+04 Temperature Pressure (bar) Constr. rmsd 2.97801e+02 1.85772e+01 1.85828e-04 DD step 63844999 load imb.: force 23.9% Step Time Lambda 63845000 1276900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09216e+03 1.16043e+04 1.80156e+01 6.78477e+01 -8.92062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34756e+04 -1.51110e+04 -1.23010e+05 3.04693e+04 -9.25411e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 -5.64234e+00 1.87502e-04 DD step 63849999 load imb.: force 24.0% Step Time Lambda 63850000 1277000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93003e+03 1.18204e+04 8.67206e+00 5.50194e+01 -8.93073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41191e+04 -1.50761e+04 -1.23688e+05 3.05577e+04 -9.31306e+04 Temperature Pressure (bar) Constr. rmsd 2.99286e+02 5.04529e+01 1.93102e-04 DD step 63854999 load imb.: force 21.2% Step Time Lambda 63855000 1277100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08750e+03 1.19958e+04 1.27808e+01 5.74534e+01 -8.90546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.51111e+04 -1.23492e+05 3.05666e+04 -9.29255e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 -4.73613e+01 2.05293e-04 DD step 63859999 load imb.: force 25.7% Step Time Lambda 63860000 1277200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03619e+03 1.17210e+04 2.19335e+01 6.43294e+01 -8.92975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35365e+04 -1.50173e+04 -1.23008e+05 3.10033e+04 -9.20046e+04 Temperature Pressure (bar) Constr. rmsd 3.03649e+02 2.89470e+01 1.92283e-04 DD step 63864999 load imb.: force 20.7% Step Time Lambda 63865000 1277300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90778e+03 1.19165e+04 1.22111e+01 5.20694e+01 -8.91230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39056e+04 -1.49249e+04 -1.23065e+05 3.08005e+04 -9.22645e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 3.30711e+01 1.91119e-04 DD step 63869999 load imb.: force 22.1% Step Time Lambda 63870000 1277400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94831e+03 1.18387e+04 2.08808e+01 7.88951e+01 -8.96698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39262e+04 -1.50076e+04 -1.23717e+05 3.09335e+04 -9.27834e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 -2.48084e+01 1.86708e-04 DD step 63874999 load imb.: force 23.7% Step Time Lambda 63875000 1277500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27536e+03 1.17533e+04 1.60069e+01 4.29776e+01 -9.02464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35361e+04 -1.49848e+04 -1.23680e+05 3.05451e+04 -9.31345e+04 Temperature Pressure (bar) Constr. rmsd 2.99162e+02 2.04142e+01 1.96152e-04 DD step 63879999 load imb.: force 23.5% Step Time Lambda 63880000 1277600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06305e+03 1.19764e+04 1.34661e+01 5.35966e+01 -8.97079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39126e+04 -1.50192e+04 -1.23533e+05 3.08960e+04 -9.26371e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 -6.17857e+01 1.98374e-04 DD step 63884999 load imb.: force 26.5% Step Time Lambda 63885000 1277700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21667e+03 1.19406e+04 1.97582e+01 6.79206e+01 -8.95489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37435e+04 -1.51030e+04 -1.23150e+05 3.00754e+04 -9.30751e+04 Temperature Pressure (bar) Constr. rmsd 2.94561e+02 -6.06320e+01 2.02300e-04 DD step 63889999 load imb.: force 28.6% Step Time Lambda 63890000 1277800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07203e+03 1.18567e+04 2.18195e+01 8.43211e+01 -8.92404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43714e+04 -1.50772e+04 -1.23654e+05 3.06607e+04 -9.29935e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 3.65464e+01 1.96004e-04 DD step 63894999 load imb.: force 22.0% Step Time Lambda 63895000 1277900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07077e+03 1.18221e+04 2.41538e+01 5.16061e+01 -8.98378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37892e+04 -1.49546e+04 -1.23613e+05 3.06417e+04 -9.29713e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -1.74989e+01 2.02934e-04 DD step 63899999 load imb.: force 26.1% Step Time Lambda 63900000 1278000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96287e+03 1.20003e+04 1.80579e+01 4.34002e+01 -8.93636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36874e+04 -1.50524e+04 -1.23079e+05 3.06340e+04 -9.24447e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -1.15196e+01 1.92382e-04 DD step 63904999 load imb.: force 22.3% Step Time Lambda 63905000 1278100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13219e+03 1.18378e+04 1.60530e+01 5.23105e+01 -8.97994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38477e+04 -1.50092e+04 -1.23618e+05 3.05148e+04 -9.31033e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 1.09908e+01 1.92969e-04 DD step 63909999 load imb.: force 23.0% Step Time Lambda 63910000 1278200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09512e+03 1.20385e+04 1.88136e+01 6.28537e+01 -8.93648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41757e+04 -1.50943e+04 -1.23420e+05 3.05825e+04 -9.28370e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -1.66174e+01 1.92191e-04 DD step 63914999 load imb.: force 25.5% Step Time Lambda 63915000 1278300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90121e+03 1.20121e+04 1.66135e+01 7.81034e+01 -8.96265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43738e+04 -1.50007e+04 -1.23993e+05 3.06047e+04 -9.33882e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -2.98231e+01 1.99053e-04 DD step 63919999 load imb.: force 23.6% Step Time Lambda 63920000 1278400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13075e+03 1.20121e+04 9.90716e+00 5.69782e+01 -8.97091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38847e+04 -1.50698e+04 -1.23454e+05 3.03190e+04 -9.31348e+04 Temperature Pressure (bar) Constr. rmsd 2.96948e+02 -7.09418e+01 1.95500e-04 DD step 63924999 load imb.: force 24.7% Step Time Lambda 63925000 1278500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99885e+03 1.18691e+04 2.45998e+01 6.22449e+01 -8.92135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35317e+04 -1.49100e+04 -1.22700e+05 3.09568e+04 -9.17436e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 -7.84199e+01 1.88681e-04 DD step 63929999 load imb.: force 20.5% Step Time Lambda 63930000 1278600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02776e+03 1.18296e+04 2.39922e+01 5.28498e+01 -8.91221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37707e+04 -1.51102e+04 -1.23069e+05 3.07144e+04 -9.23544e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 5.64202e+01 2.01734e-04 DD step 63934999 load imb.: force 22.0% Step Time Lambda 63935000 1278700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19175e+03 1.19634e+04 1.21170e+01 7.85270e+01 -8.94892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39303e+04 -1.50331e+04 -1.23207e+05 3.03601e+04 -9.28467e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 -6.10087e+01 1.93790e-04 DD step 63939999 load imb.: force 23.6% Step Time Lambda 63940000 1278800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11533e+03 1.20096e+04 2.01163e+01 6.77919e+01 -8.91947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44903e+04 -1.51946e+04 -1.23667e+05 3.03970e+04 -9.32698e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 -8.30656e+01 1.88211e-04 DD step 63944999 load imb.: force 25.9% Step Time Lambda 63945000 1278900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04248e+03 1.17592e+04 1.16440e+01 6.20709e+01 -9.00780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37198e+04 -1.50268e+04 -1.23949e+05 3.07700e+04 -9.31792e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 3.30353e+01 2.03547e-04 DD step 63949999 load imb.: force 21.6% Step Time Lambda 63950000 1279000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91322e+03 1.18473e+04 7.51406e+00 5.65607e+01 -8.94465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39747e+04 -1.48492e+04 -1.23446e+05 3.06612e+04 -9.27845e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 -1.34650e+01 1.97159e-04 DD step 63954999 load imb.: force 25.3% Step Time Lambda 63955000 1279100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06613e+03 1.20088e+04 1.17505e+01 6.74984e+01 -8.91014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44421e+04 -1.50181e+04 -1.23407e+05 3.07075e+04 -9.26999e+04 Temperature Pressure (bar) Constr. rmsd 3.00753e+02 2.50066e+01 1.91812e-04 DD step 63959999 load imb.: force 22.5% Step Time Lambda 63960000 1279200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17881e+03 1.17848e+04 1.69749e+01 6.42508e+01 -8.91919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36776e+04 -1.49795e+04 -1.22804e+05 3.00702e+04 -9.27340e+04 Temperature Pressure (bar) Constr. rmsd 2.94511e+02 1.96559e+01 1.87999e-04 DD step 63964999 load imb.: force 29.4% Step Time Lambda 63965000 1279300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90877e+03 1.19444e+04 2.86454e+01 5.50573e+01 -8.87577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42938e+04 -1.50816e+04 -1.23196e+05 3.06908e+04 -9.25054e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 -2.68658e+01 1.89938e-04 DD step 63969999 load imb.: force 23.0% Step Time Lambda 63970000 1279400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19508e+03 1.20113e+04 1.53611e+01 5.70556e+01 -8.94796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43123e+04 -1.51647e+04 -1.23678e+05 3.02398e+04 -9.34379e+04 Temperature Pressure (bar) Constr. rmsd 2.96172e+02 2.08093e+01 1.99404e-04 DD step 63974999 load imb.: force 21.3% Step Time Lambda 63975000 1279500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05340e+03 1.20423e+04 2.50633e+01 6.13622e+01 -8.88188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40207e+04 -1.50078e+04 -1.22665e+05 3.05212e+04 -9.21440e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 -4.40466e+01 2.02097e-04 DD step 63979999 load imb.: force 23.8% Step Time Lambda 63980000 1279600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07058e+03 1.19629e+04 1.86759e+01 4.97890e+01 -8.90206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44366e+04 -1.50078e+04 -1.23363e+05 3.04280e+04 -9.29351e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 8.15906e+01 1.96929e-04 DD step 63984999 load imb.: force 23.8% Step Time Lambda 63985000 1279700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00923e+03 1.18929e+04 1.91803e+01 4.78891e+01 -8.95575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39852e+04 -1.50449e+04 -1.23618e+05 3.10058e+04 -9.26127e+04 Temperature Pressure (bar) Constr. rmsd 3.03674e+02 9.03714e+00 1.98267e-04 DD step 63989999 load imb.: force 25.7% Step Time Lambda 63990000 1279800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01199e+03 1.19362e+04 2.66911e+01 3.53057e+01 -8.94119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40072e+04 -1.50349e+04 -1.23444e+05 3.05783e+04 -9.28655e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 4.21796e+01 1.94264e-04 DD step 63994999 load imb.: force 19.3% Step Time Lambda 63995000 1279900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99254e+03 1.19443e+04 2.89825e+01 4.55458e+01 -8.91522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42874e+04 -1.50693e+04 -1.23498e+05 3.05335e+04 -9.29640e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 5.44890e+00 1.98999e-04 DD step 63999999 load imb.: force 24.5% Step Time Lambda 64000000 1280000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83628e+03 1.20060e+04 2.21723e+01 6.54564e+01 -8.94742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39159e+04 -1.50292e+04 -1.23489e+05 3.06310e+04 -9.28584e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 5.14405e+01 2.02267e-04 DD step 64004999 load imb.: force 27.1% Step Time Lambda 64005000 1280100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18987e+03 1.18191e+04 2.70992e+01 5.45565e+01 -8.92520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34897e+04 -1.50568e+04 -1.22708e+05 3.10578e+04 -9.16501e+04 Temperature Pressure (bar) Constr. rmsd 3.04183e+02 -3.71763e+01 1.95791e-04 DD step 64009999 load imb.: force 22.6% Step Time Lambda 64010000 1280200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94379e+03 1.18745e+04 3.73127e+01 6.99285e+01 -8.96178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38604e+04 -1.50556e+04 -1.23608e+05 3.07345e+04 -9.28738e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -8.98236e+01 1.98251e-04 DD step 64014999 load imb.: force 23.5% Step Time Lambda 64015000 1280300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15711e+03 1.17653e+04 2.79728e+01 4.96898e+01 -8.94410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42678e+04 -1.50942e+04 -1.23803e+05 3.01874e+04 -9.36155e+04 Temperature Pressure (bar) Constr. rmsd 2.95659e+02 2.54094e+00 1.87668e-04 DD step 64019999 load imb.: force 26.8% Step Time Lambda 64020000 1280400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02263e+03 1.16558e+04 2.63543e+01 6.04849e+01 -8.91677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38864e+04 -1.49769e+04 -1.23266e+05 3.10868e+04 -9.21789e+04 Temperature Pressure (bar) Constr. rmsd 3.04467e+02 5.41966e+01 1.91413e-04 DD step 64024999 load imb.: force 27.1% Step Time Lambda 64025000 1280500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92455e+03 1.20427e+04 3.84632e+01 7.20997e+01 -8.96722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38926e+04 -1.50264e+04 -1.23513e+05 3.11909e+04 -9.23224e+04 Temperature Pressure (bar) Constr. rmsd 3.05487e+02 5.78955e+00 2.08468e-04 DD step 64029999 load imb.: force 26.6% Step Time Lambda 64030000 1280600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15710e+03 1.19979e+04 1.85961e+01 6.24353e+01 -8.98429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39888e+04 -1.50059e+04 -1.23602e+05 3.07034e+04 -9.28982e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -2.19291e+01 2.02131e-04 DD step 64034999 load imb.: force 20.7% Step Time Lambda 64035000 1280700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15555e+03 1.18917e+04 2.46906e+01 5.53091e+01 -8.91954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37911e+04 -1.50119e+04 -1.22871e+05 3.07026e+04 -9.21684e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 -2.79940e+01 1.94970e-04 DD step 64039999 load imb.: force 27.3% Step Time Lambda 64040000 1280800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96572e+03 1.20383e+04 1.88713e+01 7.57398e+01 -8.92555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41217e+04 -1.50700e+04 -1.23349e+05 3.09039e+04 -9.24447e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 2.77813e+01 2.02486e-04 Writing checkpoint, step 64044205 at Thu Apr 2 16:07:57 2015 DD step 64044999 load imb.: force 28.9% Step Time Lambda 64045000 1280900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23797e+03 1.18209e+04 2.75445e+01 7.26051e+01 -8.99309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38628e+04 -1.49458e+04 -1.23580e+05 3.08955e+04 -9.26850e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 1.31042e+02 1.95598e-04 DD step 64049999 load imb.: force 26.1% Step Time Lambda 64050000 1281000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19650e+03 1.17901e+04 2.00671e+01 3.88611e+01 -9.00861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38798e+04 -1.50806e+04 -1.24001e+05 3.02841e+04 -9.37169e+04 Temperature Pressure (bar) Constr. rmsd 2.96605e+02 -1.50717e+01 2.06021e-04 DD step 64054999 load imb.: force 27.7% Step Time Lambda 64055000 1281100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06491e+03 1.18617e+04 2.38355e+01 5.62713e+01 -8.98452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37488e+04 -1.50533e+04 -1.23641e+05 3.08913e+04 -9.27495e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 -1.78563e+01 1.96534e-04 DD step 64059999 load imb.: force 27.1% Step Time Lambda 64060000 1281200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12792e+03 1.20543e+04 2.54732e+01 4.95924e+01 -8.97700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41864e+04 -1.50015e+04 -1.23701e+05 3.09407e+04 -9.27599e+04 Temperature Pressure (bar) Constr. rmsd 3.03037e+02 3.35735e+00 2.07223e-04 DD step 64064999 load imb.: force 25.2% Step Time Lambda 64065000 1281300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98814e+03 1.19882e+04 1.45381e+01 4.68171e+01 -8.94194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45048e+04 -1.50185e+04 -1.23905e+05 3.05114e+04 -9.33936e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 1.23856e+01 1.94444e-04 DD step 64069999 load imb.: force 21.9% Step Time Lambda 64070000 1281400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18925e+03 1.20522e+04 1.94739e+01 4.87999e+01 -8.97401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37018e+04 -1.50969e+04 -1.23229e+05 3.06418e+04 -9.25872e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 5.58357e+01 1.95223e-04 DD step 64074999 load imb.: force 22.6% Step Time Lambda 64075000 1281500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10830e+03 1.17871e+04 1.54221e+01 5.58380e+01 -8.98643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37993e+04 -1.49767e+04 -1.23674e+05 3.05006e+04 -9.31729e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 1.16052e+01 1.91678e-04 DD step 64079999 load imb.: force 20.8% Step Time Lambda 64080000 1281600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00877e+03 1.18056e+04 3.44346e+01 8.22710e+01 -8.94365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42956e+04 -1.49013e+04 -1.23702e+05 3.06975e+04 -9.30049e+04 Temperature Pressure (bar) Constr. rmsd 3.00655e+02 2.88043e+01 1.97177e-04 DD step 64084999 load imb.: force 23.5% Step Time Lambda 64085000 1281700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95376e+03 1.18897e+04 2.53659e+01 4.40103e+01 -8.88186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39338e+04 -1.49611e+04 -1.22801e+05 3.06700e+04 -9.21307e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 1.56980e+01 1.94243e-04 DD step 64089999 load imb.: force 29.7% Step Time Lambda 64090000 1281800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02402e+03 1.20008e+04 9.39038e+00 5.87498e+01 -8.85773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44380e+04 -1.51909e+04 -1.23113e+05 3.07070e+04 -9.24063e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 8.54653e+01 1.97201e-04 DD step 64094999 load imb.: force 24.9% Step Time Lambda 64095000 1281900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16039e+03 1.19343e+04 1.60981e+01 4.60293e+01 -8.92641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42655e+04 -1.51371e+04 -1.23510e+05 3.04094e+04 -9.31004e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 7.60102e+01 1.91829e-04 DD step 64099999 load imb.: force 27.7% Step Time Lambda 64100000 1282000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01864e+03 1.17919e+04 2.06122e+01 8.91898e+01 -8.96711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42679e+04 -1.50591e+04 -1.24078e+05 3.07826e+04 -9.32952e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 -3.43062e+00 1.95825e-04 DD step 64104999 load imb.: force 24.5% Step Time Lambda 64105000 1282100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91485e+03 1.19816e+04 1.99882e+01 7.22737e+01 -8.87232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42457e+04 -1.51189e+04 -1.23099e+05 3.04071e+04 -9.26920e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 9.66199e+01 2.04455e-04 DD step 64109999 load imb.: force 28.0% Step Time Lambda 64110000 1282200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31592e+03 1.20072e+04 1.31141e+01 8.19016e+01 -8.95335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40562e+04 -1.51220e+04 -1.23294e+05 3.04199e+04 -9.28736e+04 Temperature Pressure (bar) Constr. rmsd 2.97936e+02 -4.68351e+01 1.84550e-04 DD step 64114999 load imb.: force 22.9% Step Time Lambda 64115000 1282300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16837e+03 1.19473e+04 1.33280e+01 9.70368e+01 -8.93729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42805e+04 -1.51610e+04 -1.23588e+05 3.07954e+04 -9.27929e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 5.29736e+01 1.98919e-04 DD step 64119999 load imb.: force 20.0% Step Time Lambda 64120000 1282400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95422e+03 1.17293e+04 2.53570e+01 3.55336e+01 -8.94070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35988e+04 -1.48720e+04 -1.23133e+05 3.03783e+04 -9.27551e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 1.00111e+01 1.90552e-04 DD step 64124999 load imb.: force 25.7% Step Time Lambda 64125000 1282500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97295e+03 1.19367e+04 1.76157e+01 4.97565e+01 -8.92771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40487e+04 -1.51998e+04 -1.23549e+05 3.03983e+04 -9.31503e+04 Temperature Pressure (bar) Constr. rmsd 2.97725e+02 -1.05821e+02 1.99139e-04 DD step 64129999 load imb.: force 24.8% Step Time Lambda 64130000 1282600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14977e+03 1.19188e+04 1.69847e+01 5.52597e+01 -8.92693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39159e+04 -1.50937e+04 -1.23138e+05 3.04667e+04 -9.26714e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 -3.48191e+01 1.95645e-04 DD step 64134999 load imb.: force 28.8% Step Time Lambda 64135000 1282700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95273e+03 1.19520e+04 2.66059e+01 3.88754e+01 -8.92830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34810e+04 -1.48896e+04 -1.22683e+05 3.03472e+04 -9.23363e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 -5.43410e+01 1.91397e-04 DD step 64139999 load imb.: force 27.3% Step Time Lambda 64140000 1282800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07177e+03 1.17218e+04 2.01988e+01 4.51289e+01 -8.91027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38419e+04 -1.49162e+04 -1.23002e+05 3.05287e+04 -9.24732e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 2.95097e+01 2.01424e-04 DD step 64144999 load imb.: force 30.1% Step Time Lambda 64145000 1282900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05085e+03 1.19727e+04 2.63478e+01 7.22251e+01 -8.85087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37108e+04 -1.50020e+04 -1.22099e+05 3.06229e+04 -9.14765e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 4.73626e+01 2.01657e-04 DD step 64149999 load imb.: force 21.8% Step Time Lambda 64150000 1283000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99160e+03 1.21313e+04 1.98883e+01 5.02961e+01 -8.92103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42881e+04 -1.52309e+04 -1.23536e+05 3.00007e+04 -9.35354e+04 Temperature Pressure (bar) Constr. rmsd 2.93830e+02 6.57443e+00 2.04504e-04 DD step 64154999 load imb.: force 25.4% Step Time Lambda 64155000 1283100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99099e+03 1.20000e+04 2.77521e+01 9.49241e+01 -8.95018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36945e+04 -1.50747e+04 -1.23157e+05 3.05471e+04 -9.26102e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -5.06756e+00 1.97465e-04 DD step 64159999 load imb.: force 20.8% Step Time Lambda 64160000 1283200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14237e+03 1.18689e+04 1.79381e+01 4.87606e+01 -8.88868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42215e+04 -1.50216e+04 -1.23052e+05 3.10054e+04 -9.20467e+04 Temperature Pressure (bar) Constr. rmsd 3.03670e+02 2.85880e+01 1.95467e-04 DD step 64164999 load imb.: force 24.5% Step Time Lambda 64165000 1283300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85586e+03 1.19592e+04 1.54324e+01 6.18413e+01 -8.88540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47008e+04 -1.50244e+04 -1.23687e+05 3.00644e+04 -9.36225e+04 Temperature Pressure (bar) Constr. rmsd 2.94454e+02 -5.99942e+01 1.90048e-04 DD step 64169999 load imb.: force 25.3% Step Time Lambda 64170000 1283400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05479e+03 1.18343e+04 1.74752e+01 5.51317e+01 -9.04135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37754e+04 -1.49556e+04 -1.24183e+05 3.08473e+04 -9.33355e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 3.16979e+00 1.99067e-04 DD step 64174999 load imb.: force 24.2% Step Time Lambda 64175000 1283500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06283e+03 1.17537e+04 3.22119e+01 5.00905e+01 -8.91626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41540e+04 -1.49396e+04 -1.23357e+05 3.07678e+04 -9.25895e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 6.48509e+01 1.97119e-04 DD step 64179999 load imb.: force 25.2% Step Time Lambda 64180000 1283600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96468e+03 1.19857e+04 1.64493e+01 6.24193e+01 -8.88917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.50469e+04 -1.22966e+05 3.04710e+04 -9.24953e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 3.33579e+00 1.87506e-04 DD step 64184999 load imb.: force 23.9% Step Time Lambda 64185000 1283700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96413e+03 1.19240e+04 2.81921e+01 7.22310e+01 -9.01334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40109e+04 -1.49581e+04 -1.24114e+05 3.08072e+04 -9.33068e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 5.86163e+00 1.89169e-04 DD step 64189999 load imb.: force 26.0% Step Time Lambda 64190000 1283800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99016e+03 1.18405e+04 2.38948e+01 4.18351e+01 -8.94466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34938e+04 -1.50016e+04 -1.23046e+05 3.03932e+04 -9.26524e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 2.30548e+01 2.05209e-04 DD step 64194999 load imb.: force 23.8% Step Time Lambda 64195000 1283900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15388e+03 1.19373e+04 2.32789e+01 4.70908e+01 -8.96005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41381e+04 -1.51334e+04 -1.23711e+05 3.07193e+04 -9.29912e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 -9.70242e+01 2.02964e-04 DD step 64199999 load imb.: force 20.4% Step Time Lambda 64200000 1284000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04620e+03 1.19357e+04 2.42946e+01 6.12753e+01 -8.87647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40326e+04 -1.50201e+04 -1.22750e+05 3.04569e+04 -9.22930e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 1.62523e+01 2.07515e-04 DD step 64204999 load imb.: force 24.3% Step Time Lambda 64205000 1284100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02492e+03 1.18906e+04 3.67090e+01 5.90858e+01 -8.88459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.51809e+04 -1.23587e+05 3.05424e+04 -9.30442e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 -1.71460e+01 2.02155e-04 DD step 64209999 load imb.: force 19.8% Step Time Lambda 64210000 1284200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22764e+03 1.18786e+04 2.54907e+01 6.17474e+01 -8.92529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40934e+04 -1.50623e+04 -1.23215e+05 3.05211e+04 -9.26940e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 8.08840e+01 1.94500e-04 DD step 64214999 load imb.: force 26.4% Step Time Lambda 64215000 1284300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94808e+03 1.18055e+04 3.37656e+01 7.75511e+01 -8.86727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38232e+04 -1.50161e+04 -1.22647e+05 3.08275e+04 -9.18196e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 2.74319e+01 1.95257e-04 DD step 64219999 load imb.: force 23.7% Step Time Lambda 64220000 1284400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09775e+03 1.19060e+04 1.62451e+01 7.77693e+01 -8.92312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40358e+04 -1.50314e+04 -1.23201e+05 3.09221e+04 -9.22785e+04 Temperature Pressure (bar) Constr. rmsd 3.02854e+02 -3.44458e+01 2.02606e-04 DD step 64224999 load imb.: force 22.6% Step Time Lambda 64225000 1284500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21554e+03 1.18952e+04 9.80861e+00 4.87492e+01 -8.92960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37512e+04 -1.51066e+04 -1.22984e+05 3.05480e+04 -9.24364e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -3.65098e+01 1.94989e-04 DD step 64229999 load imb.: force 21.5% Step Time Lambda 64230000 1284600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10759e+03 1.21210e+04 2.08578e+01 9.82614e+01 -8.98379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38010e+04 -1.51164e+04 -1.23408e+05 3.08558e+04 -9.25518e+04 Temperature Pressure (bar) Constr. rmsd 3.02205e+02 -1.62033e+01 1.96167e-04 DD step 64234999 load imb.: force 23.1% Step Time Lambda 64235000 1284700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14818e+03 1.16953e+04 7.26544e+00 7.73316e+01 -8.90815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37054e+04 -1.48698e+04 -1.22729e+05 3.09245e+04 -9.18042e+04 Temperature Pressure (bar) Constr. rmsd 3.02878e+02 7.55544e+01 1.97058e-04 DD step 64239999 load imb.: force 24.3% Step Time Lambda 64240000 1284800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08978e+03 1.21290e+04 1.20899e+01 4.15020e+01 -8.97091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44299e+04 -1.50944e+04 -1.23961e+05 3.09675e+04 -9.29934e+04 Temperature Pressure (bar) Constr. rmsd 3.03299e+02 -9.37750e+00 1.97414e-04 DD step 64244999 load imb.: force 28.1% Step Time Lambda 64245000 1284900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06983e+03 1.19348e+04 1.69807e+01 6.05878e+01 -8.94862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42748e+04 -1.52059e+04 -1.23885e+05 3.02712e+04 -9.36136e+04 Temperature Pressure (bar) Constr. rmsd 2.96479e+02 -7.12521e+01 1.94067e-04 DD step 64249999 load imb.: force 23.4% Step Time Lambda 64250000 1285000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08923e+03 1.15608e+04 2.89345e+01 5.44652e+01 -8.95255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30714e+04 -1.48174e+04 -1.22681e+05 3.04738e+04 -9.22071e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 -3.23356e+00 1.90157e-04 DD step 64254999 load imb.: force 22.2% Step Time Lambda 64255000 1285100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06255e+03 1.19107e+04 1.27831e+01 6.07835e+01 -8.93194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39838e+04 -1.50794e+04 -1.23336e+05 3.08299e+04 -9.25059e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 7.81895e+01 1.90494e-04 DD step 64259999 load imb.: force 26.7% Step Time Lambda 64260000 1285200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00736e+03 1.19647e+04 1.12898e+01 5.61963e+01 -8.94495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38731e+04 -1.50145e+04 -1.23298e+05 3.04348e+04 -9.28629e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 1.35734e+02 2.06678e-04 DD step 64264999 load imb.: force 23.0% Step Time Lambda 64265000 1285300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20415e+03 1.18910e+04 2.61384e+01 4.50420e+01 -8.97004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37077e+04 -1.50471e+04 -1.23289e+05 3.07117e+04 -9.25772e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 -2.37025e+01 2.08509e-04 DD step 64269999 load imb.: force 22.4% Step Time Lambda 64270000 1285400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99889e+03 1.19125e+04 9.76905e+00 5.19555e+01 -8.91908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39204e+04 -1.50493e+04 -1.23187e+05 3.06983e+04 -9.24892e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 -2.36481e+01 1.92330e-04 DD step 64274999 load imb.: force 25.9% Step Time Lambda 64275000 1285500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94848e+03 1.19324e+04 2.14785e+01 7.26978e+01 -8.96694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37814e+04 -1.48383e+04 -1.23314e+05 3.04733e+04 -9.28407e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 -7.87150e+01 1.87427e-04 DD step 64279999 load imb.: force 23.8% Step Time Lambda 64280000 1285600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05028e+03 1.19787e+04 1.34430e+01 7.59056e+01 -8.95234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37604e+04 -1.50002e+04 -1.23166e+05 3.05841e+04 -9.25816e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 -9.16676e+01 1.85578e-04 DD step 64284999 load imb.: force 22.5% Step Time Lambda 64285000 1285700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98218e+03 1.17305e+04 1.89545e+01 5.36132e+01 -8.92321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32655e+04 -1.48068e+04 -1.22519e+05 3.08397e+04 -9.16795e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 1.57884e+01 1.99621e-04 DD step 64289999 load imb.: force 24.5% Step Time Lambda 64290000 1285800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92544e+03 1.17946e+04 1.00705e+01 6.08476e+01 -8.95539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38544e+04 -1.49041e+04 -1.23521e+05 3.01922e+04 -9.33293e+04 Temperature Pressure (bar) Constr. rmsd 2.95706e+02 4.21038e+00 1.89755e-04 DD step 64294999 load imb.: force 22.0% Step Time Lambda 64295000 1285900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08992e+03 1.18174e+04 7.94608e+00 5.17154e+01 -8.89913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36139e+04 -1.49017e+04 -1.22540e+05 3.04372e+04 -9.21026e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 3.17179e+01 2.08110e-04 DD step 64299999 load imb.: force 24.4% Step Time Lambda 64300000 1286000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99484e+03 1.17029e+04 1.99824e+01 5.85865e+01 -8.92519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38643e+04 -1.50210e+04 -1.23361e+05 3.06625e+04 -9.26985e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -1.03776e+02 1.81839e-04 DD step 64304999 load imb.: force 21.6% Step Time Lambda 64305000 1286100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08276e+03 1.19642e+04 1.90365e+01 9.04496e+01 -8.93296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38594e+04 -1.51309e+04 -1.23163e+05 3.06808e+04 -9.24827e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -1.21985e+02 1.90907e-04 DD step 64309999 load imb.: force 24.5% Step Time Lambda 64310000 1286200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78487e+03 1.19066e+04 1.87277e+01 5.22066e+01 -8.93073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38677e+04 -1.49306e+04 -1.23343e+05 3.02690e+04 -9.30742e+04 Temperature Pressure (bar) Constr. rmsd 2.96458e+02 -5.00360e+00 1.97021e-04 DD step 64314999 load imb.: force 30.9% Step Time Lambda 64315000 1286300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02687e+03 1.19515e+04 1.70128e+01 6.09978e+01 -8.94029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42188e+04 -1.51445e+04 -1.23710e+05 3.06458e+04 -9.30639e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 6.20653e+01 2.04552e-04 DD step 64319999 load imb.: force 20.9% Step Time Lambda 64320000 1286400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04296e+03 1.20572e+04 2.22046e+01 5.47497e+01 -8.93229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43658e+04 -1.51198e+04 -1.23631e+05 3.06673e+04 -9.29641e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -1.20569e+01 1.85524e-04 DD step 64324999 load imb.: force 21.7% Step Time Lambda 64325000 1286500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95974e+03 1.20764e+04 1.64192e+01 4.46625e+01 -8.94184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43580e+04 -1.50699e+04 -1.23749e+05 3.02193e+04 -9.35297e+04 Temperature Pressure (bar) Constr. rmsd 2.95971e+02 5.68812e+01 1.87288e-04 DD step 64329999 load imb.: force 30.1% Step Time Lambda 64330000 1286600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83034e+03 1.18853e+04 1.98173e+01 5.12125e+01 -8.90026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45733e+04 -1.49966e+04 -1.23786e+05 3.02196e+04 -9.35662e+04 Temperature Pressure (bar) Constr. rmsd 2.95975e+02 1.68654e+01 1.94097e-04 DD step 64334999 load imb.: force 23.3% Step Time Lambda 64335000 1286700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05948e+03 1.17489e+04 1.84207e+01 5.10623e+01 -8.91230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34628e+04 -1.48840e+04 -1.22592e+05 3.04593e+04 -9.21326e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 9.58931e+01 1.94751e-04 DD step 64339999 load imb.: force 23.1% Step Time Lambda 64340000 1286800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07356e+03 1.17064e+04 1.96040e+01 4.56433e+01 -8.86544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44154e+04 -1.50156e+04 -1.23240e+05 3.07906e+04 -9.24497e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 1.00592e+02 1.95136e-04 DD step 64344999 load imb.: force 20.8% Step Time Lambda 64345000 1286900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93312e+03 1.20909e+04 1.29725e+01 6.81290e+01 -8.89566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.50614e+04 -1.22918e+05 3.08052e+04 -9.21125e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 1.68380e+01 1.90840e-04 DD step 64349999 load imb.: force 21.3% Step Time Lambda 64350000 1287000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10647e+03 1.20297e+04 2.98653e+01 4.81908e+01 -8.92514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36658e+04 -1.51603e+04 -1.22863e+05 2.98378e+04 -9.30255e+04 Temperature Pressure (bar) Constr. rmsd 2.92235e+02 -3.45661e+01 1.99455e-04 DD step 64354999 load imb.: force 28.0% Step Time Lambda 64355000 1287100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20749e+03 1.16866e+04 1.87614e+01 5.70468e+01 -8.95140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28576e+04 -1.49022e+04 -1.22304e+05 3.02969e+04 -9.20070e+04 Temperature Pressure (bar) Constr. rmsd 2.96731e+02 4.38340e+01 2.03697e-04 DD step 64359999 load imb.: force 22.7% Step Time Lambda 64360000 1287200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00920e+03 1.17769e+04 1.78270e+01 5.28055e+01 -8.87678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41464e+04 -1.50917e+04 -1.23149e+05 3.08086e+04 -9.23407e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 -6.76817e+01 1.90086e-04 DD step 64364999 load imb.: force 32.7% Step Time Lambda 64365000 1287300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21363e+03 1.20651e+04 2.02825e+01 3.90254e+01 -8.92850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47989e+04 -1.52458e+04 -1.23992e+05 3.05492e+04 -9.34424e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 -2.23903e+01 2.04615e-04 DD step 64369999 load imb.: force 22.9% Step Time Lambda 64370000 1287400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02625e+03 1.18085e+04 1.36048e+01 7.01557e+01 -8.89336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37620e+04 -1.50700e+04 -1.22847e+05 3.08359e+04 -9.20112e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 -2.30332e+01 1.99423e-04 DD step 64374999 load imb.: force 24.2% Step Time Lambda 64375000 1287500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14074e+03 1.21499e+04 2.02413e+01 7.52623e+01 -8.94511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40422e+04 -1.50799e+04 -1.23187e+05 3.05245e+04 -9.26625e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 -4.54198e+01 1.89298e-04 DD step 64379999 load imb.: force 21.6% Step Time Lambda 64380000 1287600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91338e+03 1.16975e+04 1.05048e+01 6.78987e+01 -8.93698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34826e+04 -1.48182e+04 -1.22981e+05 3.11359e+04 -9.18454e+04 Temperature Pressure (bar) Constr. rmsd 3.04948e+02 -3.65612e+00 2.04295e-04 DD step 64384999 load imb.: force 24.2% Step Time Lambda 64385000 1287700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26841e+03 1.17937e+04 1.90679e+01 6.44403e+01 -8.89354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40555e+04 -1.51743e+04 -1.23020e+05 3.08931e+04 -9.21265e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 4.53700e+01 2.04699e-04 DD step 64389999 load imb.: force 25.3% Step Time Lambda 64390000 1287800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99803e+03 1.18387e+04 1.91450e+01 7.91541e+01 -8.90211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.50482e+04 -1.23138e+05 3.03970e+04 -9.27409e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 -5.53612e+01 2.07413e-04 DD step 64394999 load imb.: force 21.8% Step Time Lambda 64395000 1287900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03000e+03 1.16357e+04 3.55267e+01 8.32707e+01 -8.93749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33065e+04 -1.49128e+04 -1.22810e+05 3.07359e+04 -9.20739e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 9.63992e+00 1.90900e-04 DD step 64399999 load imb.: force 23.3% Step Time Lambda 64400000 1288000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14072e+03 1.21482e+04 1.63303e+01 6.67372e+01 -8.94901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40949e+04 -1.52116e+04 -1.23425e+05 3.07146e+04 -9.27099e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 7.74058e+01 1.93413e-04 DD step 64404999 load imb.: force 31.3% Step Time Lambda 64405000 1288100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29925e+03 1.19935e+04 1.58452e+01 8.01362e+01 -8.86994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38022e+04 -1.50009e+04 -1.22114e+05 3.07599e+04 -9.13538e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 1.36485e+01 2.05580e-04 DD step 64409999 load imb.: force 23.3% Step Time Lambda 64410000 1288200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17888e+03 1.17873e+04 1.04071e+01 6.50305e+01 -8.88584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36999e+04 -1.50485e+04 -1.22565e+05 3.14270e+04 -9.11382e+04 Temperature Pressure (bar) Constr. rmsd 3.07799e+02 2.86336e+01 2.05597e-04 DD step 64414999 load imb.: force 26.8% Step Time Lambda 64415000 1288300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97173e+03 1.17746e+04 1.14564e+01 4.73018e+01 -8.86283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39862e+04 -1.48763e+04 -1.22686e+05 3.12425e+04 -9.14431e+04 Temperature Pressure (bar) Constr. rmsd 3.05992e+02 -2.13824e+00 2.02027e-04 DD step 64419999 load imb.: force 30.2% Step Time Lambda 64420000 1288400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07305e+03 1.16775e+04 2.14418e+01 6.69313e+01 -8.91761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36846e+04 -1.50159e+04 -1.23038e+05 3.04013e+04 -9.26364e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 1.54572e+02 1.99169e-04 DD step 64424999 load imb.: force 22.6% Step Time Lambda 64425000 1288500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90301e+03 1.20212e+04 1.48714e+01 4.62889e+01 -8.90754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41671e+04 -1.51277e+04 -1.23385e+05 3.14988e+04 -9.18861e+04 Temperature Pressure (bar) Constr. rmsd 3.08502e+02 -1.57685e+01 2.05623e-04 DD step 64429999 load imb.: force 25.1% Step Time Lambda 64430000 1288600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97102e+03 1.19369e+04 3.29393e+01 3.85377e+01 -8.90579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43671e+04 -1.50948e+04 -1.23540e+05 3.08694e+04 -9.26710e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 -1.80803e+01 1.98538e-04 DD step 64434999 load imb.: force 21.4% Step Time Lambda 64435000 1288700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99400e+03 1.18993e+04 1.37123e+01 4.85064e+01 -8.96785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40942e+04 -1.51010e+04 -1.23918e+05 3.09485e+04 -9.29697e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 8.49373e+00 1.98131e-04 DD step 64439999 load imb.: force 22.7% Step Time Lambda 64440000 1288800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08334e+03 1.21334e+04 2.48323e+01 6.68842e+01 -8.87258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43139e+04 -1.52273e+04 -1.22959e+05 3.09454e+04 -9.20132e+04 Temperature Pressure (bar) Constr. rmsd 3.03082e+02 -1.07047e+01 2.05872e-04 DD step 64444999 load imb.: force 21.7% Step Time Lambda 64445000 1288900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01314e+03 1.16591e+04 1.13774e+01 4.36498e+01 -8.93473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36307e+04 -1.48572e+04 -1.23108e+05 3.04854e+04 -9.26225e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 1.22741e+01 1.98740e-04 DD step 64449999 load imb.: force 21.6% Step Time Lambda 64450000 1289000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09396e+03 1.18635e+04 2.18281e+01 7.44106e+01 -8.88997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43166e+04 -1.49393e+04 -1.23102e+05 3.05851e+04 -9.25168e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 1.14172e+02 1.95467e-04 DD step 64454999 load imb.: force 30.2% Step Time Lambda 64455000 1289100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07449e+03 1.19243e+04 2.14859e+01 5.26864e+01 -8.96965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32324e+04 -1.48302e+04 -1.22686e+05 3.02908e+04 -9.23953e+04 Temperature Pressure (bar) Constr. rmsd 2.96671e+02 -8.22197e+00 1.91426e-04 DD step 64459999 load imb.: force 24.9% Step Time Lambda 64460000 1289200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97043e+03 1.18692e+04 3.00810e+01 6.67769e+01 -8.97605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40505e+04 -1.49785e+04 -1.23853e+05 3.06536e+04 -9.31994e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 1.07404e+01 1.89948e-04 DD step 64464999 load imb.: force 29.2% Step Time Lambda 64465000 1289300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99802e+03 1.19104e+04 2.44271e+01 6.84822e+01 -8.93103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42428e+04 -1.50133e+04 -1.23565e+05 3.09663e+04 -9.25987e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 3.45567e+00 1.93516e-04 DD step 64469999 load imb.: force 24.6% Step Time Lambda 64470000 1289400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86220e+03 1.19483e+04 2.35527e+01 4.86922e+01 -8.94824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41632e+04 -1.50973e+04 -1.23860e+05 3.06857e+04 -9.31746e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 -4.37872e+01 2.01443e-04 DD step 64474999 load imb.: force 22.7% Step Time Lambda 64475000 1289500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99673e+03 1.21151e+04 1.92862e+01 4.00568e+01 -8.93360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42539e+04 -1.49968e+04 -1.23416e+05 3.09188e+04 -9.24969e+04 Temperature Pressure (bar) Constr. rmsd 3.02822e+02 2.49605e+01 2.03359e-04 DD step 64479999 load imb.: force 21.9% Step Time Lambda 64480000 1289600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12970e+03 1.19786e+04 3.02358e+01 6.71455e+01 -8.91181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42809e+04 -1.50436e+04 -1.23237e+05 3.02688e+04 -9.29680e+04 Temperature Pressure (bar) Constr. rmsd 2.96456e+02 -1.03019e+01 1.97747e-04 DD step 64484999 load imb.: force 28.8% Step Time Lambda 64485000 1289700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97952e+03 1.20282e+04 2.66921e+01 5.25453e+01 -8.86795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44180e+04 -1.50832e+04 -1.23094e+05 3.03053e+04 -9.27883e+04 Temperature Pressure (bar) Constr. rmsd 2.96814e+02 -1.32674e+02 1.91100e-04 DD step 64489999 load imb.: force 27.9% Step Time Lambda 64490000 1289800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92552e+03 1.17637e+04 1.28518e+01 5.81025e+01 -8.94589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35807e+04 -1.49203e+04 -1.23200e+05 2.99735e+04 -9.32262e+04 Temperature Pressure (bar) Constr. rmsd 2.93564e+02 -6.97125e-01 1.99035e-04 DD step 64494999 load imb.: force 20.3% Step Time Lambda 64495000 1289900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03540e+03 1.16746e+04 1.67618e+01 6.28887e+01 -8.96159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32267e+04 -1.48552e+04 -1.22908e+05 3.11586e+04 -9.17494e+04 Temperature Pressure (bar) Constr. rmsd 3.05171e+02 1.37066e+01 1.97090e-04 Writing checkpoint, step 64499195 at Thu Apr 2 16:22:57 2015 DD step 64499999 load imb.: force 29.5% Step Time Lambda 64500000 1290000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09066e+03 1.20694e+04 2.09879e+01 6.47707e+01 -8.97134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41179e+04 -1.51127e+04 -1.23698e+05 3.03920e+04 -9.33063e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 2.59827e+01 1.97166e-04 DD step 64504999 load imb.: force 23.3% Step Time Lambda 64505000 1290100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91455e+03 1.18946e+04 1.81309e+01 5.58762e+01 -8.90543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33832e+04 -1.49902e+04 -1.22545e+05 3.04168e+04 -9.21278e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 -1.01359e+02 1.96689e-04 DD step 64509999 load imb.: force 22.6% Step Time Lambda 64510000 1290200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10115e+03 1.22020e+04 1.87227e+01 5.06943e+01 -8.98354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44243e+04 -1.53003e+04 -1.24187e+05 3.08304e+04 -9.33570e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 -3.67989e+00 2.03430e-04 DD step 64514999 load imb.: force 26.1% Step Time Lambda 64515000 1290300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97604e+03 1.18967e+04 1.35654e+01 6.18221e+01 -8.95905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38350e+04 -1.49464e+04 -1.23424e+05 3.07247e+04 -9.26991e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 -1.37142e+02 2.00170e-04 DD step 64519999 load imb.: force 18.3% Step Time Lambda 64520000 1290400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01235e+03 1.17695e+04 2.20342e+01 5.89499e+01 -8.94894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35018e+04 -1.49887e+04 -1.23117e+05 3.03905e+04 -9.27265e+04 Temperature Pressure (bar) Constr. rmsd 2.97648e+02 -3.52076e+01 1.90672e-04 DD step 64524999 load imb.: force 21.7% Step Time Lambda 64525000 1290500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06971e+03 1.21268e+04 3.05276e+01 4.97979e+01 -8.92447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47602e+04 -1.52948e+04 -1.24023e+05 3.10546e+04 -9.29682e+04 Temperature Pressure (bar) Constr. rmsd 3.04152e+02 -1.91737e+01 1.92765e-04 DD step 64529999 load imb.: force 24.5% Step Time Lambda 64530000 1290600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28669e+03 1.20865e+04 2.64161e+01 6.13599e+01 -8.89329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47062e+04 -1.52037e+04 -1.23382e+05 3.10288e+04 -9.23529e+04 Temperature Pressure (bar) Constr. rmsd 3.03900e+02 4.79277e+01 2.02086e-04 DD step 64534999 load imb.: force 21.5% Step Time Lambda 64535000 1290700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96276e+03 1.17449e+04 3.18542e+01 5.34321e+01 -8.94207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35347e+04 -1.49842e+04 -1.23147e+05 3.10198e+04 -9.21269e+04 Temperature Pressure (bar) Constr. rmsd 3.03811e+02 -1.35772e+01 2.07398e-04 DD step 64539999 load imb.: force 24.4% Step Time Lambda 64540000 1290800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04980e+03 1.18635e+04 2.19042e+01 6.18864e+01 -8.89190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40087e+04 -1.50209e+04 -1.22952e+05 3.11339e+04 -9.18176e+04 Temperature Pressure (bar) Constr. rmsd 3.04929e+02 8.73286e+01 2.10793e-04 DD step 64544999 load imb.: force 24.2% Step Time Lambda 64545000 1290900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02213e+03 1.17943e+04 3.00454e+01 4.91003e+01 -8.95164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39843e+04 -1.49361e+04 -1.23541e+05 3.03347e+04 -9.32066e+04 Temperature Pressure (bar) Constr. rmsd 2.97101e+02 -5.08489e+00 1.87282e-04 DD step 64549999 load imb.: force 21.0% Step Time Lambda 64550000 1291000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08763e+03 1.18393e+04 2.39713e+01 8.25965e+01 -8.93569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40759e+04 -1.50415e+04 -1.23441e+05 3.11176e+04 -9.23232e+04 Temperature Pressure (bar) Constr. rmsd 3.04769e+02 -5.27075e+01 1.95972e-04 DD step 64554999 load imb.: force 23.5% Step Time Lambda 64555000 1291100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16719e+03 1.21255e+04 2.70924e+01 6.39673e+01 -8.88190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45633e+04 -1.51075e+04 -1.23106e+05 3.03994e+04 -9.27068e+04 Temperature Pressure (bar) Constr. rmsd 2.97735e+02 -3.84901e+01 1.99308e-04 DD step 64559999 load imb.: force 22.2% Step Time Lambda 64560000 1291200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94914e+03 1.19424e+04 2.85063e+01 5.79255e+01 -8.92875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40998e+04 -1.50056e+04 -1.23415e+05 3.04286e+04 -9.29863e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -1.29299e+02 1.91257e-04 DD step 64564999 load imb.: force 22.5% Step Time Lambda 64565000 1291300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89832e+03 1.18320e+04 2.23799e+01 5.58452e+01 -8.94443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33743e+04 -1.48841e+04 -1.22894e+05 3.05390e+04 -9.23551e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 7.31098e+00 1.95848e-04 DD step 64569999 load imb.: force 23.1% Step Time Lambda 64570000 1291400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93539e+03 1.19513e+04 4.81215e+01 6.82366e+01 -8.89220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40824e+04 -1.48717e+04 -1.22873e+05 3.03257e+04 -9.25474e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 8.79469e+01 1.88702e-04 DD step 64574999 load imb.: force 20.8% Step Time Lambda 64575000 1291500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99298e+03 1.21311e+04 3.27302e+01 7.08335e+01 -8.89445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48138e+04 -1.51595e+04 -1.23690e+05 3.02969e+04 -9.33933e+04 Temperature Pressure (bar) Constr. rmsd 2.96731e+02 -2.03531e+01 1.94713e-04 DD step 64579999 load imb.: force 24.5% Step Time Lambda 64580000 1291600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13041e+03 1.17995e+04 2.29140e+01 6.04067e+01 -8.90348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45743e+04 -1.50221e+04 -1.23618e+05 3.09230e+04 -9.26949e+04 Temperature Pressure (bar) Constr. rmsd 3.02863e+02 5.89815e+01 1.92598e-04 DD step 64584999 load imb.: force 27.2% Step Time Lambda 64585000 1291700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01475e+03 1.18379e+04 2.03014e+01 6.47384e+01 -8.91667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35158e+04 -1.49932e+04 -1.22738e+05 3.03617e+04 -9.23763e+04 Temperature Pressure (bar) Constr. rmsd 2.97365e+02 6.67830e+00 1.92376e-04 DD step 64589999 load imb.: force 29.2% Step Time Lambda 64590000 1291800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11847e+03 1.19387e+04 1.12571e+01 4.69588e+01 -8.96394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36886e+04 -1.50256e+04 -1.23238e+05 2.99130e+04 -9.33252e+04 Temperature Pressure (bar) Constr. rmsd 2.92972e+02 7.57913e+00 1.88249e-04 DD step 64594999 load imb.: force 27.7% Step Time Lambda 64595000 1291900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01961e+03 1.17649e+04 1.78378e+01 8.55708e+01 -8.95804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39234e+04 -1.48944e+04 -1.23510e+05 3.03570e+04 -9.31534e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 1.13599e+02 1.94458e-04 DD step 64599999 load imb.: force 22.0% Step Time Lambda 64600000 1292000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00002e+03 1.19769e+04 2.50291e+01 5.36042e+01 -8.95457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40825e+04 -1.49806e+04 -1.23553e+05 3.04864e+04 -9.30668e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 1.65839e+01 1.90175e-04 DD step 64604999 load imb.: force 17.7% Step Time Lambda 64605000 1292100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91564e+03 1.17482e+04 1.14353e+01 5.10694e+01 -8.92716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39630e+04 -1.48575e+04 -1.23366e+05 3.02840e+04 -9.30817e+04 Temperature Pressure (bar) Constr. rmsd 2.96604e+02 -2.13211e+01 1.97509e-04 DD step 64609999 load imb.: force 24.4% Step Time Lambda 64610000 1292200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01534e+03 1.19439e+04 1.41410e+01 5.29334e+01 -8.91862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39813e+04 -1.50811e+04 -1.23222e+05 3.09377e+04 -9.22846e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 5.58543e+01 2.11481e-04 DD step 64614999 load imb.: force 28.6% Step Time Lambda 64615000 1292300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12408e+03 1.18787e+04 2.35353e+01 7.02259e+01 -8.91475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31739e+04 -1.50474e+04 -1.22272e+05 3.08102e+04 -9.14620e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 6.60982e+00 2.01391e-04 DD step 64619999 load imb.: force 21.3% Step Time Lambda 64620000 1292400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07784e+03 1.18337e+04 1.33074e+01 7.40955e+01 -8.92259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44868e+04 -1.49709e+04 -1.23685e+05 3.09884e+04 -9.26962e+04 Temperature Pressure (bar) Constr. rmsd 3.03504e+02 5.19668e+01 2.05893e-04 DD step 64624999 load imb.: force 20.8% Step Time Lambda 64625000 1292500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02258e+03 1.19287e+04 2.53946e+01 4.65773e+01 -8.90653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42153e+04 -1.49675e+04 -1.23225e+05 3.03069e+04 -9.29180e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 4.77983e+01 1.92835e-04 DD step 64629999 load imb.: force 29.5% Step Time Lambda 64630000 1292600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07199e+03 1.21318e+04 1.87556e+01 5.32473e+01 -8.84934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46474e+04 -1.52402e+04 -1.23105e+05 3.06731e+04 -9.24322e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -2.63419e+01 2.02107e-04 DD step 64634999 load imb.: force 19.8% Step Time Lambda 64635000 1292700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22368e+03 1.18958e+04 2.70939e+01 6.97917e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41092e+04 -1.50719e+04 -1.23177e+05 3.06242e+04 -9.25525e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 5.74241e+01 1.97151e-04 DD step 64639999 load imb.: force 29.2% Step Time Lambda 64640000 1292800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13343e+03 1.18501e+04 1.77471e+01 6.33809e+01 -8.95934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44610e+04 -1.50220e+04 -1.24012e+05 3.05205e+04 -9.34913e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 1.07525e+02 2.00689e-04 DD step 64644999 load imb.: force 24.1% Step Time Lambda 64645000 1292900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01204e+03 1.19722e+04 1.77070e+01 6.34512e+01 -8.98323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44955e+04 -1.50244e+04 -1.24287e+05 3.11425e+04 -9.31442e+04 Temperature Pressure (bar) Constr. rmsd 3.05013e+02 -1.00347e+02 1.98793e-04 DD step 64649999 load imb.: force 23.8% Step Time Lambda 64650000 1293000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13414e+03 1.21393e+04 1.50697e+01 6.14541e+01 -8.96191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46875e+04 -1.50621e+04 -1.24019e+05 3.14351e+04 -9.25835e+04 Temperature Pressure (bar) Constr. rmsd 3.07879e+02 2.71441e+01 2.06790e-04 DD step 64654999 load imb.: force 22.1% Step Time Lambda 64655000 1293100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88236e+03 1.18079e+04 1.76111e+01 6.39002e+01 -8.93639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.49595e+04 -1.23743e+05 3.05213e+04 -9.32213e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 -4.57148e+01 1.96204e-04 DD step 64659999 load imb.: force 24.8% Step Time Lambda 64660000 1293200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93946e+03 1.16403e+04 1.32107e+01 6.61625e+01 -8.96153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33433e+04 -1.48633e+04 -1.23163e+05 3.01789e+04 -9.29839e+04 Temperature Pressure (bar) Constr. rmsd 2.95576e+02 -1.11899e+01 1.92007e-04 DD step 64664999 load imb.: force 21.2% Step Time Lambda 64665000 1293300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99819e+03 1.18900e+04 1.37662e+01 7.52898e+01 -8.93009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34525e+04 -1.48723e+04 -1.22648e+05 3.05402e+04 -9.21082e+04 Temperature Pressure (bar) Constr. rmsd 2.99114e+02 8.15772e+00 1.88505e-04 DD step 64669999 load imb.: force 22.8% Step Time Lambda 64670000 1293400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93197e+03 1.18586e+04 2.26783e+01 5.08269e+01 -8.89865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38780e+04 -1.50466e+04 -1.23047e+05 3.09866e+04 -9.20604e+04 Temperature Pressure (bar) Constr. rmsd 3.03486e+02 2.51953e+01 2.11145e-04 DD step 64674999 load imb.: force 24.9% Step Time Lambda 64675000 1293500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20203e+03 1.20834e+04 1.81480e+01 4.84877e+01 -8.94654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40630e+04 -1.51269e+04 -1.23303e+05 3.12765e+04 -9.20267e+04 Temperature Pressure (bar) Constr. rmsd 3.06326e+02 2.04892e+01 2.07941e-04 DD step 64679999 load imb.: force 27.7% Step Time Lambda 64680000 1293600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07175e+03 1.21484e+04 2.34452e+01 7.29790e+01 -8.94486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40890e+04 -1.51847e+04 -1.23406e+05 3.08884e+04 -9.25174e+04 Temperature Pressure (bar) Constr. rmsd 3.02524e+02 -4.49133e+00 1.94200e-04 DD step 64684999 load imb.: force 23.1% Step Time Lambda 64685000 1293700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94867e+03 1.18924e+04 8.16783e+00 6.29339e+01 -8.93996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33641e+04 -1.49259e+04 -1.22777e+05 3.03904e+04 -9.23870e+04 Temperature Pressure (bar) Constr. rmsd 2.97647e+02 -1.46847e+02 1.85629e-04 DD step 64689999 load imb.: force 26.3% Step Time Lambda 64690000 1293800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98591e+03 1.19378e+04 1.55495e+01 3.58714e+01 -8.92959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37661e+04 -1.50200e+04 -1.23107e+05 3.03211e+04 -9.27858e+04 Temperature Pressure (bar) Constr. rmsd 2.96968e+02 -1.25892e+02 1.97231e-04 DD step 64694999 load imb.: force 20.4% Step Time Lambda 64695000 1293900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94936e+03 1.19475e+04 1.24651e+01 5.48185e+01 -8.95662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40301e+04 -1.50225e+04 -1.23655e+05 3.02646e+04 -9.33900e+04 Temperature Pressure (bar) Constr. rmsd 2.96415e+02 4.48173e+01 1.99213e-04 DD step 64699999 load imb.: force 23.4% Step Time Lambda 64700000 1294000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16939e+03 1.19158e+04 2.54364e+01 6.43183e+01 -8.91778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34904e+04 -1.50611e+04 -1.22554e+05 3.02442e+04 -9.23101e+04 Temperature Pressure (bar) Constr. rmsd 2.96215e+02 2.05929e+01 1.98516e-04 DD step 64704999 load imb.: force 20.7% Step Time Lambda 64705000 1294100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97332e+03 1.19800e+04 1.29291e+01 5.26581e+01 -8.95104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37411e+04 -1.48720e+04 -1.23105e+05 3.05751e+04 -9.25294e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -1.12825e+02 2.05258e-04 DD step 64709999 load imb.: force 23.8% Step Time Lambda 64710000 1294200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09538e+03 1.19039e+04 5.27336e+00 7.15382e+01 -8.93143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32771e+04 -1.49481e+04 -1.22463e+05 3.07790e+04 -9.16843e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 2.44378e+01 1.86326e-04 DD step 64714999 load imb.: force 20.6% Step Time Lambda 64715000 1294300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10368e+03 1.17695e+04 3.10088e+01 5.06693e+01 -8.94128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36541e+04 -1.49869e+04 -1.23099e+05 3.10357e+04 -9.20632e+04 Temperature Pressure (bar) Constr. rmsd 3.03967e+02 4.70534e+01 2.02292e-04 DD step 64719999 load imb.: force 22.6% Step Time Lambda 64720000 1294400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05459e+03 1.17578e+04 2.01815e+01 3.47215e+01 -8.90596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38829e+04 -1.50040e+04 -1.23079e+05 3.05693e+04 -9.25100e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 -8.13214e+01 1.99591e-04 DD step 64724999 load imb.: force 24.7% Step Time Lambda 64725000 1294500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19850e+03 1.15517e+04 2.86734e+01 6.37676e+01 -8.97005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31519e+04 -1.48528e+04 -1.22863e+05 3.05009e+04 -9.23617e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 3.46318e+01 1.91410e-04 DD step 64729999 load imb.: force 26.4% Step Time Lambda 64730000 1294600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06998e+03 1.18632e+04 8.67074e+00 4.78296e+01 -8.96805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34818e+04 -1.49033e+04 -1.23076e+05 3.06444e+04 -9.24315e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 -7.49176e+01 1.96971e-04 DD step 64734999 load imb.: force 25.9% Step Time Lambda 64735000 1294700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99361e+03 1.19691e+04 9.11495e+00 5.41989e+01 -8.88917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41610e+04 -1.51272e+04 -1.23154e+05 3.04056e+04 -9.27483e+04 Temperature Pressure (bar) Constr. rmsd 2.97795e+02 -1.17729e+00 2.09372e-04 DD step 64739999 load imb.: force 20.6% Step Time Lambda 64740000 1294800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89975e+03 1.19837e+04 1.73249e+01 4.91478e+01 -8.89840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47819e+04 -1.50403e+04 -1.23856e+05 3.06289e+04 -9.32274e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 3.02910e+01 2.03208e-04 DD step 64744999 load imb.: force 25.7% Step Time Lambda 64745000 1294900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14900e+03 1.19174e+04 1.74119e+01 5.39134e+01 -8.91240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38121e+04 -1.51250e+04 -1.22923e+05 3.08684e+04 -9.20549e+04 Temperature Pressure (bar) Constr. rmsd 3.02328e+02 -8.51190e+01 2.05274e-04 DD step 64749999 load imb.: force 22.6% Step Time Lambda 64750000 1295000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06223e+03 1.20538e+04 1.97713e+01 5.45858e+01 -8.93230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42434e+04 -1.51413e+04 -1.23517e+05 3.10695e+04 -9.24478e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 3.15702e+01 2.02907e-04 DD step 64754999 load imb.: force 21.9% Step Time Lambda 64755000 1295100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89967e+03 1.20869e+04 7.62500e+00 7.20400e+01 -8.91674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42433e+04 -1.49262e+04 -1.23271e+05 3.15029e+04 -9.17677e+04 Temperature Pressure (bar) Constr. rmsd 3.08543e+02 1.39795e+01 1.98524e-04 DD step 64759999 load imb.: force 20.3% Step Time Lambda 64760000 1295200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97875e+03 1.17770e+04 1.26889e+01 5.96634e+01 -8.96644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39112e+04 -1.49579e+04 -1.23705e+05 3.03387e+04 -9.33666e+04 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 1.37307e+01 1.94598e-04 DD step 64764999 load imb.: force 20.9% Step Time Lambda 64765000 1295300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94167e+03 1.20071e+04 1.64940e+01 5.75277e+01 -8.93936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39557e+04 -1.49249e+04 -1.23252e+05 3.07312e+04 -9.25203e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 5.47674e+01 1.94578e-04 DD step 64769999 load imb.: force 23.8% Step Time Lambda 64770000 1295400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03562e+03 1.19694e+04 2.48294e+01 7.13544e+01 -8.90115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43645e+04 -1.50768e+04 -1.23352e+05 3.07051e+04 -9.26464e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 7.16865e+01 1.80377e-04 DD step 64774999 load imb.: force 29.5% Step Time Lambda 64775000 1295500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97500e+03 1.20005e+04 2.66628e+01 5.25214e+01 -8.93155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45600e+04 -1.50833e+04 -1.23904e+05 3.08202e+04 -9.30839e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 -3.49807e+01 1.93855e-04 DD step 64779999 load imb.: force 22.6% Step Time Lambda 64780000 1295600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26232e+03 1.18095e+04 5.02629e+01 7.92581e+01 -8.96367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35433e+04 -1.50058e+04 -1.22984e+05 3.02955e+04 -9.26890e+04 Temperature Pressure (bar) Constr. rmsd 2.96717e+02 2.27223e+01 1.77506e-04 DD step 64784999 load imb.: force 27.9% Step Time Lambda 64785000 1295700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05391e+03 1.19543e+04 1.45883e+01 5.06073e+01 -8.96484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41703e+04 -1.50364e+04 -1.23782e+05 3.02835e+04 -9.34982e+04 Temperature Pressure (bar) Constr. rmsd 2.96600e+02 -3.30826e+01 2.00717e-04 DD step 64789999 load imb.: force 23.6% Step Time Lambda 64790000 1295800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96321e+03 1.20467e+04 3.14706e+01 1.10018e+02 -8.95805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43964e+04 -1.50415e+04 -1.23867e+05 3.05667e+04 -9.33003e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 -1.47578e+02 2.02555e-04 DD step 64794999 load imb.: force 27.8% Step Time Lambda 64795000 1295900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17879e+03 1.18007e+04 8.73488e+00 5.75076e+01 -8.91520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39111e+04 -1.50478e+04 -1.23065e+05 3.04931e+04 -9.25720e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 5.73439e+01 1.92431e-04 DD step 64799999 load imb.: force 26.6% Step Time Lambda 64800000 1296000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02942e+03 1.19484e+04 3.02591e+01 5.18228e+01 -8.92515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44300e+04 -1.50661e+04 -1.23688e+05 3.08389e+04 -9.28488e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 7.29550e+00 1.97844e-04 DD step 64804999 load imb.: force 24.4% Step Time Lambda 64805000 1296100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92939e+03 1.20458e+04 1.38514e+01 7.13093e+01 -8.92375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38873e+04 -1.50989e+04 -1.23163e+05 3.08884e+04 -9.22749e+04 Temperature Pressure (bar) Constr. rmsd 3.02524e+02 -5.91366e+01 1.99409e-04 DD step 64809999 load imb.: force 23.3% Step Time Lambda 64810000 1296200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00762e+03 1.20561e+04 3.56676e+01 7.81212e+01 -8.94340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39468e+04 -1.51029e+04 -1.23306e+05 3.08051e+04 -9.25010e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -6.97454e+01 1.92999e-04 DD step 64814999 load imb.: force 22.8% Step Time Lambda 64815000 1296300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16119e+03 1.18037e+04 1.96079e+01 6.31440e+01 -8.94251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35225e+04 -1.50208e+04 -1.22921e+05 3.07203e+04 -9.22004e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 -3.89334e+01 1.96601e-04 DD step 64819999 load imb.: force 27.4% Step Time Lambda 64820000 1296400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19951e+03 1.18460e+04 2.44575e+01 4.68123e+01 -8.93555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37998e+04 -1.52180e+04 -1.23256e+05 3.08917e+04 -9.23648e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 -1.09492e+02 1.98346e-04 DD step 64824999 load imb.: force 33.1% Step Time Lambda 64825000 1296500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94520e+03 1.18150e+04 3.67328e+01 4.80482e+01 -8.98892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34254e+04 -1.48761e+04 -1.23346e+05 3.07917e+04 -9.25540e+04 Temperature Pressure (bar) Constr. rmsd 3.01577e+02 4.40814e+01 1.98970e-04 DD step 64829999 load imb.: force 23.4% Step Time Lambda 64830000 1296600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03654e+03 1.19737e+04 2.80418e+01 5.62429e+01 -8.85928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36652e+04 -1.49449e+04 -1.22108e+05 3.09385e+04 -9.11699e+04 Temperature Pressure (bar) Constr. rmsd 3.03015e+02 3.13424e+01 1.95352e-04 DD step 64834999 load imb.: force 23.5% Step Time Lambda 64835000 1296700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19175e+03 1.17298e+04 1.09010e+01 4.87884e+01 -8.89745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34823e+04 -1.50846e+04 -1.22560e+05 3.03993e+04 -9.21609e+04 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 -3.62908e+00 1.92835e-04 DD step 64839999 load imb.: force 24.8% Step Time Lambda 64840000 1296800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22288e+03 1.20225e+04 2.32798e+01 5.85629e+01 -8.87999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35226e+04 -1.50918e+04 -1.22087e+05 3.09762e+04 -9.11108e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 -1.00435e+02 2.05563e-04 DD step 64844999 load imb.: force 22.9% Step Time Lambda 64845000 1296900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24143e+03 1.20016e+04 2.54575e+01 4.70265e+01 -8.88133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39699e+04 -1.51680e+04 -1.22636e+05 3.06923e+04 -9.19435e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 -1.82028e+01 1.98092e-04 DD step 64849999 load imb.: force 21.9% Step Time Lambda 64850000 1297000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09310e+03 1.18668e+04 1.62201e+01 6.09688e+01 -8.93169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40707e+04 -1.49698e+04 -1.23320e+05 3.07516e+04 -9.25688e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 1.55417e+01 1.94977e-04 DD step 64854999 load imb.: force 26.9% Step Time Lambda 64855000 1297100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07974e+03 1.20371e+04 2.97217e+01 3.74272e+01 -8.95311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39020e+04 -1.49807e+04 -1.23230e+05 3.05744e+04 -9.26554e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -4.33571e+01 2.05934e-04 DD step 64859999 load imb.: force 25.2% Step Time Lambda 64860000 1297200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22580e+03 1.17195e+04 1.50002e+01 6.62581e+01 -8.92676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34194e+04 -1.48203e+04 -1.22481e+05 3.05252e+04 -9.19556e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 -2.28042e+01 2.07882e-04 DD step 64864999 load imb.: force 23.1% Step Time Lambda 64865000 1297300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00217e+03 1.20598e+04 1.54733e+01 6.20453e+01 -8.91227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42052e+04 -1.50606e+04 -1.23249e+05 3.00036e+04 -9.32453e+04 Temperature Pressure (bar) Constr. rmsd 2.93859e+02 -8.42576e+01 2.01847e-04 DD step 64869999 load imb.: force 27.0% Step Time Lambda 64870000 1297400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09740e+03 1.21245e+04 1.75768e+01 4.25685e+01 -8.93512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44299e+04 -1.51951e+04 -1.23694e+05 3.07849e+04 -9.29093e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 -1.55281e+01 2.12045e-04 DD step 64874999 load imb.: force 22.9% Step Time Lambda 64875000 1297500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11934e+03 1.17342e+04 2.39023e+01 5.67464e+01 -8.88799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33574e+04 -1.49252e+04 -1.22228e+05 3.07562e+04 -9.14722e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 -1.01808e+01 2.05511e-04 DD step 64879999 load imb.: force 29.1% Step Time Lambda 64880000 1297600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26043e+03 1.16971e+04 1.04540e+01 6.35145e+01 -8.94403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40400e+04 -1.49304e+04 -1.23379e+05 3.00698e+04 -9.33094e+04 Temperature Pressure (bar) Constr. rmsd 2.94507e+02 2.64049e+01 2.06338e-04 DD step 64884999 load imb.: force 25.6% Step Time Lambda 64885000 1297700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03830e+03 1.19957e+04 1.62384e+01 6.60551e+01 -8.90402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41488e+04 -1.51170e+04 -1.23190e+05 3.01261e+04 -9.30637e+04 Temperature Pressure (bar) Constr. rmsd 2.95058e+02 9.36089e+00 1.89486e-04 DD step 64889999 load imb.: force 29.4% Step Time Lambda 64890000 1297800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12634e+03 1.20561e+04 2.20167e+01 6.45522e+01 -8.95800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43329e+04 -1.50240e+04 -1.23668e+05 3.12381e+04 -9.24298e+04 Temperature Pressure (bar) Constr. rmsd 3.05949e+02 -3.84483e+01 2.03369e-04 DD step 64894999 load imb.: force 24.5% Step Time Lambda 64895000 1297900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95444e+03 1.20290e+04 3.16563e+01 5.64282e+01 -8.90311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43972e+04 -1.50135e+04 -1.23370e+05 3.09555e+04 -9.24148e+04 Temperature Pressure (bar) Constr. rmsd 3.03182e+02 -2.13208e+00 2.02716e-04 DD step 64899999 load imb.: force 21.9% Step Time Lambda 64900000 1298000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06432e+03 1.16951e+04 1.73481e+01 4.50829e+01 -8.95633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30252e+04 -1.48702e+04 -1.22637e+05 3.04585e+04 -9.21785e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 -7.59303e+01 1.92623e-04 DD step 64904999 load imb.: force 24.1% Step Time Lambda 64905000 1298100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77604e+03 1.21278e+04 2.88100e+01 5.33407e+01 -8.83426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42497e+04 -1.50204e+04 -1.22627e+05 3.05737e+04 -9.20530e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 7.50288e+01 1.88383e-04 DD step 64909999 load imb.: force 26.1% Step Time Lambda 64910000 1298200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01691e+03 1.19882e+04 1.18000e+01 5.40099e+01 -8.89001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40607e+04 -1.51654e+04 -1.23055e+05 3.07816e+04 -9.22736e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 5.59227e+01 1.97199e-04 DD step 64914999 load imb.: force 23.2% Step Time Lambda 64915000 1298300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37115e+03 1.22287e+04 1.33375e+01 5.26745e+01 -8.93248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45108e+04 -1.50589e+04 -1.23229e+05 3.07944e+04 -9.24342e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 9.66907e+01 2.03191e-04 DD step 64919999 load imb.: force 25.5% Step Time Lambda 64920000 1298400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13926e+03 1.19295e+04 1.17773e+01 7.36343e+01 -8.94174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44906e+04 -1.50212e+04 -1.23775e+05 3.05764e+04 -9.31985e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 -4.60170e+01 1.91726e-04 DD step 64924999 load imb.: force 24.8% Step Time Lambda 64925000 1298500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23347e+03 1.17495e+04 1.20227e+01 5.59900e+01 -8.96319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32871e+04 -1.49106e+04 -1.22779e+05 3.04310e+04 -9.23477e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 -1.97368e+00 1.90864e-04 DD step 64929999 load imb.: force 21.0% Step Time Lambda 64930000 1298600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20093e+03 1.19505e+04 1.37318e+01 4.42914e+01 -8.97109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37322e+04 -1.50297e+04 -1.23263e+05 3.02956e+04 -9.29677e+04 Temperature Pressure (bar) Constr. rmsd 2.96718e+02 -2.79172e+01 2.01344e-04 DD step 64934999 load imb.: force 25.5% Step Time Lambda 64935000 1298700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20643e+03 1.18427e+04 1.61457e+01 6.23154e+01 -8.93274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39481e+04 -1.50122e+04 -1.23160e+05 3.06559e+04 -9.25042e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 4.19948e+00 1.84914e-04 DD step 64939999 load imb.: force 22.1% Step Time Lambda 64940000 1298800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89233e+03 1.21413e+04 1.77720e+01 7.45171e+01 -8.93611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46283e+04 -1.50193e+04 -1.23883e+05 3.07803e+04 -9.31025e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 3.67760e+01 1.94245e-04 DD step 64944999 load imb.: force 22.2% Step Time Lambda 64945000 1298900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97851e+03 1.16489e+04 1.78553e+01 4.46548e+01 -8.94889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37530e+04 -1.49590e+04 -1.23511e+05 3.08262e+04 -9.26849e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 3.16226e+01 1.93321e-04 DD step 64949999 load imb.: force 30.2% Step Time Lambda 64950000 1299000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92664e+03 1.17851e+04 2.23525e+01 7.53599e+01 -8.94399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36017e+04 -1.48016e+04 -1.23034e+05 3.10506e+04 -9.19830e+04 Temperature Pressure (bar) Constr. rmsd 3.04113e+02 -2.92309e+01 2.04005e-04 Writing checkpoint, step 64953850 at Thu Apr 2 16:37:57 2015 DD step 64954999 load imb.: force 31.0% Step Time Lambda 64955000 1299100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04126e+03 1.20459e+04 1.46063e+01 4.87680e+01 -8.92439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35899e+04 -1.51065e+04 -1.22790e+05 3.08577e+04 -9.19321e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 5.14268e+01 1.99429e-04 DD step 64959999 load imb.: force 26.1% Step Time Lambda 64960000 1299200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08367e+03 1.21823e+04 1.61479e+01 5.94941e+01 -8.95992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45784e+04 -1.51318e+04 -1.23968e+05 3.03539e+04 -9.36140e+04 Temperature Pressure (bar) Constr. rmsd 2.97290e+02 -2.34884e+01 1.88894e-04 DD step 64964999 load imb.: force 21.2% Step Time Lambda 64965000 1299300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91076e+03 1.16981e+04 1.45923e+01 4.87359e+01 -8.86898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36796e+04 -1.47826e+04 -1.22480e+05 3.09787e+04 -9.15011e+04 Temperature Pressure (bar) Constr. rmsd 3.03409e+02 -7.52251e+01 2.01996e-04 DD step 64969999 load imb.: force 23.9% Step Time Lambda 64970000 1299400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72804e+03 1.18843e+04 1.53440e+01 6.73880e+01 -8.89570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32440e+04 -1.49188e+04 -1.22425e+05 3.09189e+04 -9.15058e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 -4.09845e+01 2.03318e-04 DD step 64974999 load imb.: force 25.6% Step Time Lambda 64975000 1299500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15939e+03 1.17934e+04 1.69595e+01 6.65162e+01 -8.97187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.50351e+04 -1.23704e+05 3.03373e+04 -9.33669e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 8.36476e+01 1.84229e-04 DD step 64979999 load imb.: force 26.0% Step Time Lambda 64980000 1299600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95564e+03 1.20679e+04 2.10155e+01 5.74479e+01 -8.94537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39218e+04 -1.51742e+04 -1.23448e+05 3.02462e+04 -9.32014e+04 Temperature Pressure (bar) Constr. rmsd 2.96235e+02 1.04117e+01 2.02776e-04 DD step 64984999 load imb.: force 20.6% Step Time Lambda 64985000 1299700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07724e+03 1.18876e+04 3.33666e+01 8.03423e+01 -8.91758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38936e+04 -1.49946e+04 -1.22985e+05 3.06326e+04 -9.23528e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 4.80841e+01 1.90786e-04 DD step 64989999 load imb.: force 27.9% Step Time Lambda 64990000 1299800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08365e+03 1.18439e+04 2.87803e+01 5.38808e+01 -8.94188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37339e+04 -1.50148e+04 -1.23157e+05 3.09250e+04 -9.22324e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 1.35565e+00 1.95551e-04 DD step 64994999 load imb.: force 20.2% Step Time Lambda 64995000 1299900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99452e+03 1.18367e+04 1.80901e+01 4.72965e+01 -8.93257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37128e+04 -1.49613e+04 -1.23103e+05 3.02362e+04 -9.28669e+04 Temperature Pressure (bar) Constr. rmsd 2.96137e+02 7.12838e+01 1.89871e-04 DD step 64999999 load imb.: force 26.8% Step Time Lambda 65000000 1300000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25662e+03 1.17454e+04 1.55145e+01 5.59698e+01 -8.94812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35580e+04 -1.49725e+04 -1.22938e+05 3.07250e+04 -9.22132e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 -1.21292e+01 2.01453e-04 DD step 65004999 load imb.: force 19.3% Step Time Lambda 65005000 1300100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01702e+03 1.19573e+04 1.53753e+01 8.92496e+01 -8.90086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41720e+04 -1.50521e+04 -1.23154e+05 3.10210e+04 -9.21327e+04 Temperature Pressure (bar) Constr. rmsd 3.03823e+02 1.31512e+01 2.03308e-04 DD step 65009999 load imb.: force 25.4% Step Time Lambda 65010000 1300200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17508e+03 1.19220e+04 2.29059e+01 4.27733e+01 -8.89071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39544e+04 -1.51296e+04 -1.22828e+05 3.02229e+04 -9.26054e+04 Temperature Pressure (bar) Constr. rmsd 2.96007e+02 1.06055e+02 1.91615e-04 DD step 65014999 load imb.: force 21.7% Step Time Lambda 65015000 1300300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01575e+03 1.17895e+04 1.63390e+01 5.82013e+01 -8.92717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34959e+04 -1.49546e+04 -1.22842e+05 3.07726e+04 -9.20698e+04 Temperature Pressure (bar) Constr. rmsd 3.01391e+02 -9.04444e+00 2.00751e-04 DD step 65019999 load imb.: force 29.7% Step Time Lambda 65020000 1300400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18013e+03 1.21207e+04 2.64749e+01 5.29982e+01 -8.94322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42947e+04 -1.51769e+04 -1.23524e+05 3.00892e+04 -9.34344e+04 Temperature Pressure (bar) Constr. rmsd 2.94696e+02 -2.02787e+01 1.95174e-04 DD step 65024999 load imb.: force 21.3% Step Time Lambda 65025000 1300500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15856e+03 1.20181e+04 1.36139e+01 6.81939e+01 -8.92626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47662e+04 -1.52750e+04 -1.24045e+05 3.08442e+04 -9.32011e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 1.02625e+02 1.98331e-04 DD step 65029999 load imb.: force 20.1% Step Time Lambda 65030000 1300600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94613e+03 1.17355e+04 2.32975e+01 5.87435e+01 -8.87504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37623e+04 -1.49308e+04 -1.22680e+05 3.10455e+04 -9.16343e+04 Temperature Pressure (bar) Constr. rmsd 3.04063e+02 2.03446e+01 2.01281e-04 DD step 65034999 load imb.: force 21.6% Step Time Lambda 65035000 1300700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21070e+03 1.21822e+04 1.82482e+01 6.47637e+01 -8.97666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41023e+04 -1.52525e+04 -1.23645e+05 3.05029e+04 -9.31426e+04 Temperature Pressure (bar) Constr. rmsd 2.98748e+02 -7.24331e+01 2.03843e-04 DD step 65039999 load imb.: force 22.8% Step Time Lambda 65040000 1300800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07561e+03 1.17236e+04 2.11984e+01 4.97879e+01 -8.93095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.48725e+04 -1.23668e+05 3.09718e+04 -9.26963e+04 Temperature Pressure (bar) Constr. rmsd 3.03342e+02 -3.66981e+01 2.07740e-04 DD step 65044999 load imb.: force 23.6% Step Time Lambda 65045000 1300900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02896e+03 1.17556e+04 2.88595e+01 5.23474e+01 -8.89173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37579e+04 -1.48529e+04 -1.22662e+05 3.09935e+04 -9.16688e+04 Temperature Pressure (bar) Constr. rmsd 3.03554e+02 1.61592e+01 2.05715e-04 DD step 65049999 load imb.: force 28.2% Step Time Lambda 65050000 1301000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88487e+03 1.18036e+04 1.51849e+01 4.90819e+01 -8.89421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.48726e+04 -1.23349e+05 3.03700e+04 -9.29785e+04 Temperature Pressure (bar) Constr. rmsd 2.97447e+02 4.27794e+01 1.96687e-04 DD step 65054999 load imb.: force 25.5% Step Time Lambda 65055000 1301100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05455e+03 1.20402e+04 9.46095e+00 5.01680e+01 -8.90911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37231e+04 -1.50305e+04 -1.22690e+05 3.08101e+04 -9.18802e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 -3.61455e+01 1.99480e-04 DD step 65059999 load imb.: force 26.9% Step Time Lambda 65060000 1301200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82007e+03 1.18477e+04 2.75108e+01 5.77294e+01 -8.90069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40940e+04 -1.49980e+04 -1.23346e+05 3.04379e+04 -9.29080e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 9.50787e+01 1.93172e-04 DD step 65064999 load imb.: force 29.7% Step Time Lambda 65065000 1301300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01774e+03 1.19920e+04 1.34994e+01 5.51466e+01 -8.96265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38806e+04 -1.50142e+04 -1.23443e+05 3.05003e+04 -9.29426e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 -6.74894e+01 1.99324e-04 DD step 65069999 load imb.: force 26.4% Step Time Lambda 65070000 1301400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01484e+03 1.18349e+04 1.41798e+01 7.50041e+01 -8.94860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31818e+04 -1.48296e+04 -1.22559e+05 3.10087e+04 -9.15498e+04 Temperature Pressure (bar) Constr. rmsd 3.03703e+02 2.38908e+01 2.04676e-04 DD step 65074999 load imb.: force 21.6% Step Time Lambda 65075000 1301500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00996e+03 1.17937e+04 1.22809e+01 5.60981e+01 -8.94432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38848e+04 -1.49468e+04 -1.23403e+05 3.02946e+04 -9.31082e+04 Temperature Pressure (bar) Constr. rmsd 2.96709e+02 1.06682e+02 1.86145e-04 DD step 65079999 load imb.: force 26.3% Step Time Lambda 65080000 1301600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06585e+03 1.19373e+04 1.57847e+01 4.72142e+01 -8.95112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43924e+04 -1.50572e+04 -1.23895e+05 3.01687e+04 -9.37260e+04 Temperature Pressure (bar) Constr. rmsd 2.95476e+02 1.54542e+01 1.96496e-04 DD step 65084999 load imb.: force 21.3% Step Time Lambda 65085000 1301700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09959e+03 1.18856e+04 9.91700e+00 7.25013e+01 -8.94953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39188e+04 -1.49942e+04 -1.23341e+05 3.06725e+04 -9.26682e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 1.30604e+00 1.92783e-04 DD step 65089999 load imb.: force 30.3% Step Time Lambda 65090000 1301800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94814e+03 1.18714e+04 1.87186e+01 4.91546e+01 -8.91589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33325e+04 -1.49388e+04 -1.22543e+05 3.06424e+04 -9.19004e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 5.29250e+01 1.98643e-04 DD step 65094999 load imb.: force 24.4% Step Time Lambda 65095000 1301900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08369e+03 1.19626e+04 1.29850e+01 6.77575e+01 -8.97237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35839e+04 -1.49572e+04 -1.23138e+05 3.10553e+04 -9.20825e+04 Temperature Pressure (bar) Constr. rmsd 3.04159e+02 -3.98203e+01 2.05902e-04 DD step 65099999 load imb.: force 25.7% Step Time Lambda 65100000 1302000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91657e+03 1.18363e+04 2.02843e+01 4.75466e+01 -8.84859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40098e+04 -1.48604e+04 -1.22535e+05 3.08141e+04 -9.17213e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 6.52081e+01 1.99979e-04 DD step 65104999 load imb.: force 25.0% Step Time Lambda 65105000 1302100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02323e+03 1.18018e+04 1.28043e+01 6.33284e+01 -8.92475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44699e+04 -1.49114e+04 -1.23728e+05 3.07793e+04 -9.29483e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 1.62818e+01 1.91009e-04 DD step 65109999 load imb.: force 24.8% Step Time Lambda 65110000 1302200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11202e+03 1.19331e+04 1.40275e+01 5.91720e+01 -8.86887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.51779e+04 -1.23492e+05 3.06828e+04 -9.28094e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 -2.10653e+01 1.97350e-04 DD step 65114999 load imb.: force 22.5% Step Time Lambda 65115000 1302300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03606e+03 1.18333e+04 1.59825e+01 6.68050e+01 -8.88970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33616e+04 -1.50003e+04 -1.22307e+05 3.04931e+04 -9.18135e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 -1.49694e+01 1.93103e-04 DD step 65119999 load imb.: force 22.5% Step Time Lambda 65120000 1302400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15351e+03 1.19833e+04 1.32740e+01 4.07793e+01 -8.95877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37328e+04 -1.50122e+04 -1.23142e+05 3.08365e+04 -9.23053e+04 Temperature Pressure (bar) Constr. rmsd 3.02016e+02 1.11083e+02 2.03704e-04 DD step 65124999 load imb.: force 23.3% Step Time Lambda 65125000 1302500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99124e+03 1.19000e+04 1.80088e+01 5.10741e+01 -8.94239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40793e+04 -1.50517e+04 -1.23594e+05 3.07511e+04 -9.28433e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 1.25515e+00 1.95774e-04 DD step 65129999 load imb.: force 30.5% Step Time Lambda 65130000 1302600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11849e+03 1.18469e+04 1.47468e+01 8.47861e+01 -8.98105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40899e+04 -1.50617e+04 -1.23897e+05 3.09836e+04 -9.29136e+04 Temperature Pressure (bar) Constr. rmsd 3.03457e+02 7.69826e+01 1.94358e-04 DD step 65134999 load imb.: force 26.6% Step Time Lambda 65135000 1302700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06136e+03 1.17901e+04 2.74369e+01 4.83528e+01 -8.97322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43236e+04 -1.50616e+04 -1.24190e+05 3.08266e+04 -9.33636e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 3.74807e+01 2.03975e-04 DD step 65139999 load imb.: force 28.2% Step Time Lambda 65140000 1302800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90589e+03 1.18118e+04 2.11407e+01 7.58205e+01 -8.96429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38949e+04 -1.50875e+04 -1.23811e+05 3.08391e+04 -9.29714e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 3.04489e+00 2.13596e-04 DD step 65144999 load imb.: force 25.1% Step Time Lambda 65145000 1302900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09197e+03 1.18003e+04 3.38215e+01 5.66898e+01 -8.91160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41817e+04 -1.50160e+04 -1.23331e+05 3.06566e+04 -9.26743e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 3.97431e+01 1.95986e-04 DD step 65149999 load imb.: force 20.1% Step Time Lambda 65150000 1303000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08155e+03 1.19122e+04 2.05342e+01 5.22028e+01 -8.98970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36714e+04 -1.50456e+04 -1.23548e+05 3.00008e+04 -9.35468e+04 Temperature Pressure (bar) Constr. rmsd 2.93831e+02 -1.16090e+02 1.94721e-04 DD step 65154999 load imb.: force 22.4% Step Time Lambda 65155000 1303100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09975e+03 1.17492e+04 1.56742e+01 7.21444e+01 -8.93846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36349e+04 -1.48789e+04 -1.22962e+05 3.00951e+04 -9.28665e+04 Temperature Pressure (bar) Constr. rmsd 2.94755e+02 3.93759e+01 1.94810e-04 DD step 65159999 load imb.: force 22.7% Step Time Lambda 65160000 1303200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89820e+03 1.19703e+04 1.63286e+01 7.62237e+01 -8.91867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36925e+04 -1.48752e+04 -1.22793e+05 3.03997e+04 -9.23937e+04 Temperature Pressure (bar) Constr. rmsd 2.97738e+02 1.52798e+01 1.90425e-04 DD step 65164999 load imb.: force 21.7% Step Time Lambda 65165000 1303300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99309e+03 1.19362e+04 1.98454e+01 6.06055e+01 -8.91280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35233e+04 -1.50573e+04 -1.22699e+05 3.06019e+04 -9.20970e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 -9.27718e+01 1.98938e-04 DD step 65169999 load imb.: force 22.7% Step Time Lambda 65170000 1303400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00913e+03 1.17847e+04 2.01830e+01 5.77316e+01 -8.97674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36017e+04 -1.48509e+04 -1.23348e+05 3.02772e+04 -9.30711e+04 Temperature Pressure (bar) Constr. rmsd 2.96538e+02 -1.23079e+02 1.95626e-04 DD step 65174999 load imb.: force 21.0% Step Time Lambda 65175000 1303500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08737e+03 1.19503e+04 1.63349e+01 6.36992e+01 -8.93802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36394e+04 -1.50378e+04 -1.22940e+05 3.07773e+04 -9.21624e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 1.88717e+01 1.93022e-04 DD step 65179999 load imb.: force 26.6% Step Time Lambda 65180000 1303600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95600e+03 1.17160e+04 1.57268e+01 5.88067e+01 -8.95513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42578e+04 -1.49628e+04 -1.24025e+05 3.07428e+04 -9.32825e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 -6.62515e+01 1.96952e-04 DD step 65184999 load imb.: force 24.4% Step Time Lambda 65185000 1303700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26544e+03 1.17340e+04 1.43563e+01 6.38682e+01 -8.93435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42226e+04 -1.50401e+04 -1.23528e+05 3.11521e+04 -9.23764e+04 Temperature Pressure (bar) Constr. rmsd 3.05107e+02 -8.44223e+00 2.01898e-04 DD step 65189999 load imb.: force 24.8% Step Time Lambda 65190000 1303800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18727e+03 1.19587e+04 2.75862e+01 4.93079e+01 -8.88264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46883e+04 -1.50682e+04 -1.23360e+05 3.11864e+04 -9.21735e+04 Temperature Pressure (bar) Constr. rmsd 3.05443e+02 6.16309e+01 2.16825e-04 DD step 65194999 load imb.: force 30.0% Step Time Lambda 65195000 1303900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14350e+03 1.20019e+04 1.36284e+01 4.56593e+01 -8.91347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42179e+04 -1.51997e+04 -1.23348e+05 3.11001e+04 -9.22476e+04 Temperature Pressure (bar) Constr. rmsd 3.04598e+02 1.18630e+01 1.92298e-04 DD step 65199999 load imb.: force 24.2% Step Time Lambda 65200000 1304000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02438e+03 1.23110e+04 1.31181e+01 5.76601e+01 -8.91924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45684e+04 -1.51745e+04 -1.23529e+05 3.06094e+04 -9.29198e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 1.75961e+01 2.00736e-04 DD step 65204999 load imb.: force 28.6% Step Time Lambda 65205000 1304100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18775e+03 1.16756e+04 1.18722e+01 3.77059e+01 -8.92741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41470e+04 -1.48627e+04 -1.23371e+05 3.05217e+04 -9.28492e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 1.00112e+02 1.89441e-04 DD step 65209999 load imb.: force 25.4% Step Time Lambda 65210000 1304200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19568e+03 1.15899e+04 2.29139e+01 6.39808e+01 -8.90638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37772e+04 -1.49869e+04 -1.22955e+05 3.02988e+04 -9.26566e+04 Temperature Pressure (bar) Constr. rmsd 2.96750e+02 -3.24242e+01 1.92246e-04 DD step 65214999 load imb.: force 28.8% Step Time Lambda 65215000 1304300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11856e+03 1.18965e+04 2.79564e+01 5.88065e+01 -8.97183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40230e+04 -1.50443e+04 -1.23684e+05 3.08946e+04 -9.27892e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 4.01883e+01 2.01876e-04 DD step 65219999 load imb.: force 27.5% Step Time Lambda 65220000 1304400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00310e+03 1.18771e+04 1.19041e+01 6.69538e+01 -8.86940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44281e+04 -1.51088e+04 -1.23272e+05 3.02724e+04 -9.29994e+04 Temperature Pressure (bar) Constr. rmsd 2.96491e+02 -3.23401e+01 1.89768e-04 DD step 65224999 load imb.: force 21.4% Step Time Lambda 65225000 1304500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98344e+03 1.17258e+04 2.14996e+01 4.42359e+01 -8.93943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37538e+04 -1.49057e+04 -1.23279e+05 3.04763e+04 -9.28026e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -8.37975e+01 1.92531e-04 DD step 65229999 load imb.: force 27.0% Step Time Lambda 65230000 1304600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05586e+03 1.17563e+04 9.52239e+00 6.79789e+01 -8.86768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.49714e+04 -1.22512e+05 3.07128e+04 -9.17991e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 5.72516e+01 1.92349e-04 DD step 65234999 load imb.: force 23.9% Step Time Lambda 65235000 1304700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14130e+03 1.17103e+04 1.43242e+01 7.29149e+01 -8.90010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35230e+04 -1.50328e+04 -1.22618e+05 3.08339e+04 -9.17840e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 3.30079e+01 1.99922e-04 DD step 65239999 load imb.: force 23.7% Step Time Lambda 65240000 1304800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10211e+03 1.20631e+04 1.25702e+01 6.62955e+01 -8.91771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44699e+04 -1.51556e+04 -1.23559e+05 3.10019e+04 -9.25567e+04 Temperature Pressure (bar) Constr. rmsd 3.03636e+02 -6.22265e+01 2.20586e-04 DD step 65244999 load imb.: force 26.2% Step Time Lambda 65245000 1304900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18440e+03 1.18472e+04 1.37347e+01 5.66336e+01 -8.91105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43156e+04 -1.49603e+04 -1.23284e+05 3.08993e+04 -9.23851e+04 Temperature Pressure (bar) Constr. rmsd 3.02631e+02 5.08195e+01 2.06943e-04 DD step 65249999 load imb.: force 21.3% Step Time Lambda 65250000 1305000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14057e+03 1.17763e+04 1.54384e+01 6.51076e+01 -8.93724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27986e+04 -1.49891e+04 -1.22163e+05 3.07838e+04 -9.13789e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 -2.62280e+01 1.97622e-04 DD step 65254999 load imb.: force 22.6% Step Time Lambda 65255000 1305100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00614e+03 1.18333e+04 1.70280e+01 8.48217e+01 -8.96108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36354e+04 -1.49302e+04 -1.23235e+05 3.06498e+04 -9.25853e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 2.33466e+01 1.95789e-04 DD step 65259999 load imb.: force 24.1% Step Time Lambda 65260000 1305200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10177e+03 1.18248e+04 2.70895e+01 6.23435e+01 -8.92844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34566e+04 -1.50107e+04 -1.22736e+05 3.06619e+04 -9.20738e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 8.25907e+01 2.02556e-04 DD step 65264999 load imb.: force 21.9% Step Time Lambda 65265000 1305300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11502e+03 1.20539e+04 1.67689e+01 5.19006e+01 -8.89522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40487e+04 -1.51173e+04 -1.22881e+05 3.06609e+04 -9.22197e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 9.86652e+00 2.08563e-04 DD step 65269999 load imb.: force 26.8% Step Time Lambda 65270000 1305400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13640e+03 1.20044e+04 9.68726e+00 4.01287e+01 -8.89627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45828e+04 -1.50352e+04 -1.23390e+05 3.06904e+04 -9.26996e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 5.46515e+01 2.03227e-04 DD step 65274999 load imb.: force 23.6% Step Time Lambda 65275000 1305500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12298e+03 1.18614e+04 1.62195e+01 6.01150e+01 -8.94065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34516e+04 -1.49468e+04 -1.22744e+05 3.05359e+04 -9.22083e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 3.20119e+00 1.92937e-04 DD step 65279999 load imb.: force 27.7% Step Time Lambda 65280000 1305600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12495e+03 1.19222e+04 1.35126e+01 5.20831e+01 -8.93391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39222e+04 -1.51048e+04 -1.23253e+05 3.08276e+04 -9.24257e+04 Temperature Pressure (bar) Constr. rmsd 3.01929e+02 -2.45749e+01 2.19999e-04 DD step 65284999 load imb.: force 22.3% Step Time Lambda 65285000 1305700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04361e+03 1.17046e+04 1.90867e+01 5.29206e+01 -8.96480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28690e+04 -1.48789e+04 -1.22576e+05 3.06771e+04 -9.18985e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 1.98613e+01 1.77899e-04 DD step 65289999 load imb.: force 23.5% Step Time Lambda 65290000 1305800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04321e+03 1.18258e+04 2.04688e+01 5.49212e+01 -8.88240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36865e+04 -1.49710e+04 -1.22537e+05 3.08526e+04 -9.16845e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 1.85755e+00 1.95799e-04 DD step 65294999 load imb.: force 24.6% Step Time Lambda 65295000 1305900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75969e+03 1.19844e+04 1.78347e+01 6.38579e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35138e+04 -1.49737e+04 -1.22915e+05 3.05753e+04 -9.23398e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 3.09660e+01 2.17719e-04 DD step 65299999 load imb.: force 22.9% Step Time Lambda 65300000 1306000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15017e+03 1.15308e+04 1.27891e+01 4.66989e+01 -8.89582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34465e+04 -1.48883e+04 -1.22553e+05 3.06901e+04 -9.18625e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 -2.01436e+01 1.83910e-04 DD step 65304999 load imb.: force 30.2% Step Time Lambda 65305000 1306100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96167e+03 1.17942e+04 2.03150e+01 7.36491e+01 -8.91893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33469e+04 -1.49408e+04 -1.22627e+05 3.06404e+04 -9.19867e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 -3.22576e+01 1.87357e-04 DD step 65309999 load imb.: force 22.1% Step Time Lambda 65310000 1306200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12837e+03 1.20660e+04 2.04751e+01 6.67599e+01 -8.92712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46702e+04 -1.51353e+04 -1.23795e+05 3.03877e+04 -9.34074e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 -4.09369e+01 1.90685e-04 DD step 65314999 load imb.: force 21.1% Step Time Lambda 65315000 1306300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87357e+03 1.19424e+04 2.03816e+01 7.23885e+01 -8.91002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43532e+04 -1.48926e+04 -1.23437e+05 3.07995e+04 -9.26378e+04 Temperature Pressure (bar) Constr. rmsd 3.01654e+02 1.50311e+01 2.01727e-04 DD step 65319999 load imb.: force 28.9% Step Time Lambda 65320000 1306400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17116e+03 1.19063e+04 1.51912e+01 3.17122e+01 -8.88552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40321e+04 -1.50381e+04 -1.22801e+05 3.03301e+04 -9.24708e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 -2.27246e+01 1.92314e-04 DD step 65324999 load imb.: force 31.0% Step Time Lambda 65325000 1306500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05374e+03 1.18333e+04 1.99961e+01 4.65895e+01 -8.97905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39426e+04 -1.49898e+04 -1.23769e+05 3.07189e+04 -9.30504e+04 Temperature Pressure (bar) Constr. rmsd 3.00864e+02 6.42661e+01 1.94929e-04 DD step 65329999 load imb.: force 23.3% Step Time Lambda 65330000 1306600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21925e+03 1.20765e+04 1.67789e+01 6.17922e+01 -8.91014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47192e+04 -1.53056e+04 -1.23752e+05 3.04959e+04 -9.32560e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 2.03157e+01 1.93357e-04 DD step 65334999 load imb.: force 21.9% Step Time Lambda 65335000 1306700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89638e+03 1.20124e+04 2.65725e+01 5.69426e+01 -8.90553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45907e+04 -1.51371e+04 -1.23791e+05 3.05192e+04 -9.32715e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 -1.99057e+01 1.91578e-04 DD step 65339999 load imb.: force 24.8% Step Time Lambda 65340000 1306800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97173e+03 1.19691e+04 1.72478e+01 6.47068e+01 -8.95125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41154e+04 -1.50972e+04 -1.23702e+05 3.04700e+04 -9.32324e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 -1.49167e+01 2.03200e-04 DD step 65344999 load imb.: force 33.0% Step Time Lambda 65345000 1306900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95693e+03 1.20474e+04 2.42009e+01 5.90361e+01 -8.93722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43293e+04 -1.50043e+04 -1.23618e+05 3.06312e+04 -9.29869e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 -4.55299e+01 1.86789e-04 DD step 65349999 load imb.: force 26.2% Step Time Lambda 65350000 1307000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87228e+03 1.19308e+04 1.49717e+01 5.65443e+01 -8.90014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43162e+04 -1.49966e+04 -1.23440e+05 3.06015e+04 -9.28381e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 1.46555e+01 1.91645e-04 DD step 65354999 load imb.: force 27.1% Step Time Lambda 65355000 1307100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27209e+03 1.17300e+04 2.89175e+01 5.97090e+01 -8.89986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41282e+04 -1.50484e+04 -1.23084e+05 3.09176e+04 -9.21669e+04 Temperature Pressure (bar) Constr. rmsd 3.02810e+02 -4.32021e+01 1.90113e-04 DD step 65359999 load imb.: force 24.7% Step Time Lambda 65360000 1307200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95615e+03 1.19386e+04 1.72375e+01 6.20324e+01 -8.84412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43039e+04 -1.50935e+04 -1.22865e+05 3.02273e+04 -9.26372e+04 Temperature Pressure (bar) Constr. rmsd 2.96049e+02 -2.06435e+01 1.87457e-04 DD step 65364999 load imb.: force 24.3% Step Time Lambda 65365000 1307300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97594e+03 1.18329e+04 9.66807e+00 6.50505e+01 -8.94518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36685e+04 -1.48894e+04 -1.23126e+05 3.07551e+04 -9.23711e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 2.67085e+01 1.97806e-04 DD step 65369999 load imb.: force 22.0% Step Time Lambda 65370000 1307400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86623e+03 1.19055e+04 3.19078e+01 6.09972e+01 -8.89646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36504e+04 -1.49890e+04 -1.22739e+05 3.08512e+04 -9.18881e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 1.89026e+00 1.90882e-04 DD step 65374999 load imb.: force 24.3% Step Time Lambda 65375000 1307500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12213e+03 1.21273e+04 2.06187e+01 7.17865e+01 -8.88019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45139e+04 -1.51671e+04 -1.23141e+05 3.05820e+04 -9.25589e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 -1.79891e+01 1.99523e-04 DD step 65379999 load imb.: force 23.8% Step Time Lambda 65380000 1307600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01123e+03 1.21121e+04 1.52409e+01 4.72653e+01 -8.92196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41608e+04 -1.51592e+04 -1.23354e+05 3.06203e+04 -9.27333e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 -3.88483e+01 1.95574e-04 DD step 65384999 load imb.: force 23.7% Step Time Lambda 65385000 1307700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98077e+03 1.18426e+04 2.11228e+01 5.59755e+01 -8.87929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38330e+04 -1.49873e+04 -1.22713e+05 3.07605e+04 -9.19523e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 -5.24750e+00 1.93733e-04 DD step 65389999 load imb.: force 21.2% Step Time Lambda 65390000 1307800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11713e+03 1.21265e+04 1.23466e+01 4.44036e+01 -8.91689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41545e+04 -1.51439e+04 -1.23167e+05 3.05265e+04 -9.26405e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -2.01466e+00 2.23205e-04 DD step 65394999 load imb.: force 22.1% Step Time Lambda 65395000 1307900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01575e+03 1.17391e+04 1.33010e+01 6.22192e+01 -8.93531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31083e+04 -1.49298e+04 -1.22561e+05 3.08204e+04 -9.17404e+04 Temperature Pressure (bar) Constr. rmsd 3.01858e+02 9.75504e+00 2.01712e-04 DD step 65399999 load imb.: force 22.3% Step Time Lambda 65400000 1308000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14749e+03 1.20483e+04 9.58960e+00 6.81980e+01 -8.93626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.50867e+04 -1.23121e+05 3.08284e+04 -9.22929e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 2.77511e+01 1.91906e-04 DD step 65404999 load imb.: force 23.7% Step Time Lambda 65405000 1308100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99571e+03 1.20480e+04 1.86897e+01 5.17311e+01 -8.94246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.49363e+04 -1.23844e+05 3.05065e+04 -9.33375e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 -2.76132e+01 2.02538e-04 Writing checkpoint, step 65408640 at Thu Apr 2 16:52:57 2015 DD step 65409999 load imb.: force 21.7% Step Time Lambda 65410000 1308200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04342e+03 1.19574e+04 1.99729e+01 7.24603e+01 -8.87714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40719e+04 -1.51276e+04 -1.22878e+05 3.05655e+04 -9.23121e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 -3.54840e+01 1.90228e-04 DD step 65414999 load imb.: force 26.7% Step Time Lambda 65415000 1308300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21451e+03 1.19878e+04 3.37160e+01 5.94397e+01 -8.99117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35083e+04 -1.51159e+04 -1.23240e+05 3.03568e+04 -9.28835e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 6.61081e+01 2.02898e-04 DD step 65419999 load imb.: force 21.3% Step Time Lambda 65420000 1308400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07717e+03 1.18827e+04 2.39559e+01 7.17453e+01 -8.94821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36321e+04 -1.50342e+04 -1.23093e+05 3.01381e+04 -9.29548e+04 Temperature Pressure (bar) Constr. rmsd 2.95176e+02 -9.56788e+01 1.94122e-04 DD step 65424999 load imb.: force 20.9% Step Time Lambda 65425000 1308500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17066e+03 1.19382e+04 1.48138e+01 5.18797e+01 -8.89758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38223e+04 -1.49282e+04 -1.22551e+05 3.04246e+04 -9.21262e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 -1.51838e+01 2.10363e-04 DD step 65429999 load imb.: force 23.7% Step Time Lambda 65430000 1308600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10110e+03 1.18083e+04 1.47736e+01 5.13915e+01 -8.88115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34580e+04 -1.50642e+04 -1.22358e+05 3.05957e+04 -9.17624e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -7.54422e+01 2.06492e-04 DD step 65434999 load imb.: force 20.4% Step Time Lambda 65435000 1308700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79953e+03 1.20671e+04 1.67389e+01 8.25327e+01 -8.95411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43401e+04 -1.49603e+04 -1.23876e+05 3.08641e+04 -9.30115e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 3.16146e+01 1.97074e-04 DD step 65439999 load imb.: force 25.7% Step Time Lambda 65440000 1308800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19581e+03 1.20201e+04 1.88011e+01 7.41417e+01 -8.95788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41855e+04 -1.50547e+04 -1.23510e+05 3.06902e+04 -9.28200e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 1.36358e+02 2.06623e-04 DD step 65444999 load imb.: force 26.1% Step Time Lambda 65445000 1308900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15551e+03 1.19328e+04 1.18860e+01 7.18680e+01 -8.89723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40886e+04 -1.50564e+04 -1.22945e+05 3.00332e+04 -9.29120e+04 Temperature Pressure (bar) Constr. rmsd 2.94148e+02 -7.44516e+01 1.96852e-04 DD step 65449999 load imb.: force 24.6% Step Time Lambda 65450000 1309000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14155e+03 1.19624e+04 1.24242e+01 7.23366e+01 -8.92393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41909e+04 -1.51032e+04 -1.23345e+05 3.06970e+04 -9.26477e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 -8.13106e+01 2.01791e-04 DD step 65454999 load imb.: force 22.5% Step Time Lambda 65455000 1309100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08132e+03 1.19883e+04 1.76083e+01 6.98764e+01 -8.87859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41201e+04 -1.51419e+04 -1.22891e+05 3.07168e+04 -9.21740e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 1.19426e+02 1.92487e-04 DD step 65459999 load imb.: force 23.5% Step Time Lambda 65460000 1309200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90688e+03 1.19138e+04 1.52125e+01 4.51590e+01 -8.93495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38820e+04 -1.49437e+04 -1.23294e+05 3.10718e+04 -9.22224e+04 Temperature Pressure (bar) Constr. rmsd 3.04321e+02 -6.32351e+01 1.99830e-04 DD step 65464999 load imb.: force 23.2% Step Time Lambda 65465000 1309300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09204e+03 1.19754e+04 7.80837e+00 5.77637e+01 -8.92791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39015e+04 -1.50969e+04 -1.23145e+05 3.05299e+04 -9.26146e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 9.07505e+01 1.84058e-04 DD step 65469999 load imb.: force 26.9% Step Time Lambda 65470000 1309400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09696e+03 1.17720e+04 8.26644e+00 4.05562e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42963e+04 -1.50232e+04 -1.23594e+05 3.01558e+04 -9.34382e+04 Temperature Pressure (bar) Constr. rmsd 2.95350e+02 -8.12450e+01 2.04678e-04 DD step 65474999 load imb.: force 21.8% Step Time Lambda 65475000 1309500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03542e+03 1.18421e+04 1.49005e+01 4.27355e+01 -8.91357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.49303e+04 -1.23340e+05 3.07188e+04 -9.26216e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 1.54308e+01 1.87287e-04 DD step 65479999 load imb.: force 24.8% Step Time Lambda 65480000 1309600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92122e+03 1.17470e+04 1.94407e+01 7.52423e+01 -8.90102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38854e+04 -1.50719e+04 -1.23205e+05 3.01731e+04 -9.30315e+04 Temperature Pressure (bar) Constr. rmsd 2.95519e+02 1.21531e+01 1.82758e-04 DD step 65484999 load imb.: force 26.5% Step Time Lambda 65485000 1309700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04279e+03 1.16581e+04 1.55411e+01 6.48502e+01 -8.90044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37642e+04 -1.48663e+04 -1.22854e+05 3.05638e+04 -9.22898e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -5.66370e+01 1.98230e-04 DD step 65489999 load imb.: force 23.1% Step Time Lambda 65490000 1309800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99431e+03 1.18359e+04 2.54896e+01 3.75620e+01 -8.95049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40924e+04 -1.50535e+04 -1.23757e+05 3.03797e+04 -9.33778e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 5.15148e+01 2.02879e-04 DD step 65494999 load imb.: force 26.1% Step Time Lambda 65495000 1309900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20739e+03 1.17263e+04 1.76467e+01 6.08795e+01 -8.93800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40962e+04 -1.49636e+04 -1.23428e+05 3.04525e+04 -9.29751e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 2.14282e+01 1.94443e-04 DD step 65499999 load imb.: force 30.0% Step Time Lambda 65500000 1310000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10326e+03 1.18695e+04 9.88044e+00 7.02056e+01 -8.92717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39570e+04 -1.50980e+04 -1.23274e+05 3.04948e+04 -9.27790e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 -2.75780e+01 2.06016e-04 DD step 65504999 load imb.: force 24.1% Step Time Lambda 65505000 1310100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05138e+03 1.17541e+04 2.28347e+01 6.05143e+01 -9.00560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36519e+04 -1.49588e+04 -1.23778e+05 3.07008e+04 -9.30771e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 -7.74159e+01 2.11798e-04 DD step 65509999 load imb.: force 23.2% Step Time Lambda 65510000 1310200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88752e+03 1.21893e+04 7.16375e+00 5.72283e+01 -8.96004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41486e+04 -1.51079e+04 -1.23716e+05 3.07014e+04 -9.30141e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 -5.76420e+00 1.88915e-04 DD step 65514999 load imb.: force 33.7% Step Time Lambda 65515000 1310300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11864e+03 1.18955e+04 1.79279e+01 5.50734e+01 -8.94152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37717e+04 -1.48480e+04 -1.22948e+05 3.03745e+04 -9.25733e+04 Temperature Pressure (bar) Constr. rmsd 2.97491e+02 6.26609e+01 2.00072e-04 DD step 65519999 load imb.: force 20.0% Step Time Lambda 65520000 1310400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08131e+03 1.19602e+04 1.70663e+01 5.28805e+01 -8.95515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50915e+04 -1.52143e+04 -1.24746e+05 3.04557e+04 -9.42902e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 -1.87310e+01 1.96567e-04 DD step 65524999 load imb.: force 22.0% Step Time Lambda 65525000 1310500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04406e+03 1.19536e+04 1.66420e+01 5.10588e+01 -8.92023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43105e+04 -1.50740e+04 -1.23521e+05 3.11129e+04 -9.24086e+04 Temperature Pressure (bar) Constr. rmsd 3.04723e+02 -4.78148e+01 1.96453e-04 DD step 65529999 load imb.: force 25.1% Step Time Lambda 65530000 1310600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06950e+03 1.17847e+04 1.67455e+01 6.30632e+01 -8.93320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38450e+04 -1.49483e+04 -1.23191e+05 3.09034e+04 -9.22879e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 2.89072e+01 1.96838e-04 DD step 65534999 load imb.: force 26.6% Step Time Lambda 65535000 1310700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13578e+03 1.19427e+04 3.00147e+01 4.57672e+01 -8.95232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.50132e+04 -1.23441e+05 3.12856e+04 -9.21549e+04 Temperature Pressure (bar) Constr. rmsd 3.06415e+02 7.94380e+01 2.11212e-04 DD step 65539999 load imb.: force 24.3% Step Time Lambda 65540000 1310800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13358e+03 1.18267e+04 9.12260e+00 4.16744e+01 -8.97030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36426e+04 -1.49541e+04 -1.23289e+05 3.08157e+04 -9.24730e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 9.03930e+00 2.04580e-04 DD step 65544999 load imb.: force 23.0% Step Time Lambda 65545000 1310900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01783e+03 1.21577e+04 2.42289e+01 4.27152e+01 -8.89605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44890e+04 -1.52724e+04 -1.23479e+05 3.08167e+04 -9.26628e+04 Temperature Pressure (bar) Constr. rmsd 3.01822e+02 3.90176e+01 2.02522e-04 DD step 65549999 load imb.: force 22.3% Step Time Lambda 65550000 1311000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98257e+03 1.20570e+04 1.23976e+01 5.74577e+01 -8.95561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42949e+04 -1.51074e+04 -1.23849e+05 3.00923e+04 -9.37566e+04 Temperature Pressure (bar) Constr. rmsd 2.94728e+02 5.21488e+01 1.99433e-04 DD step 65554999 load imb.: force 28.7% Step Time Lambda 65555000 1311100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16709e+03 1.19221e+04 2.09997e+01 4.24070e+01 -8.95126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40278e+04 -1.50716e+04 -1.23459e+05 3.03462e+04 -9.31132e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 -1.67450e+00 1.94174e-04 DD step 65559999 load imb.: force 26.0% Step Time Lambda 65560000 1311200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89140e+03 1.18249e+04 1.21104e+01 5.45548e+01 -8.96693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36887e+04 -1.49829e+04 -1.23558e+05 3.03224e+04 -9.32355e+04 Temperature Pressure (bar) Constr. rmsd 2.96981e+02 1.31082e+01 1.89025e-04 DD step 65564999 load imb.: force 26.6% Step Time Lambda 65565000 1311300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97062e+03 1.19554e+04 2.54425e+01 9.17972e+01 -9.03160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34492e+04 -1.49648e+04 -1.23687e+05 3.06425e+04 -9.30442e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 7.57151e+01 1.91280e-04 DD step 65569999 load imb.: force 24.6% Step Time Lambda 65570000 1311400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01989e+03 1.19999e+04 3.08440e+01 4.24358e+01 -8.90820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41648e+04 -1.50223e+04 -1.23176e+05 3.02127e+04 -9.29633e+04 Temperature Pressure (bar) Constr. rmsd 2.95907e+02 3.03253e+01 1.89786e-04 DD step 65574999 load imb.: force 25.3% Step Time Lambda 65575000 1311500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81431e+03 1.18016e+04 1.95901e+01 6.50835e+01 -8.89645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38235e+04 -1.47401e+04 -1.22827e+05 3.08793e+04 -9.19481e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 -3.16179e+00 2.04069e-04 DD step 65579999 load imb.: force 30.7% Step Time Lambda 65580000 1311600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16509e+03 1.19516e+04 2.00586e+01 5.71537e+01 -8.95034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41969e+04 -1.49988e+04 -1.23505e+05 3.08122e+04 -9.26930e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 4.60008e+01 1.97200e-04 DD step 65584999 load imb.: force 28.8% Step Time Lambda 65585000 1311700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94527e+03 1.16546e+04 2.52970e+01 6.19934e+01 -8.92644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36188e+04 -1.49269e+04 -1.23123e+05 3.06009e+04 -9.25220e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 3.51941e+01 1.98704e-04 DD step 65589999 load imb.: force 22.3% Step Time Lambda 65590000 1311800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08429e+03 1.17845e+04 1.65705e+01 6.22243e+01 -8.91815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35671e+04 -1.50310e+04 -1.22832e+05 3.08482e+04 -9.19838e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 -9.64481e+01 1.91930e-04 DD step 65594999 load imb.: force 26.9% Step Time Lambda 65595000 1311900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98056e+03 1.18041e+04 1.73031e+01 5.77646e+01 -8.92549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39107e+04 -1.48679e+04 -1.23174e+05 3.03674e+04 -9.28064e+04 Temperature Pressure (bar) Constr. rmsd 2.97421e+02 1.32667e+01 1.95814e-04 DD step 65599999 load imb.: force 21.9% Step Time Lambda 65600000 1312000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10580e+03 1.18714e+04 2.64531e+01 5.65033e+01 -8.95055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37480e+04 -1.49399e+04 -1.23133e+05 3.03879e+04 -9.27453e+04 Temperature Pressure (bar) Constr. rmsd 2.97622e+02 -4.92458e+01 1.92563e-04 DD step 65604999 load imb.: force 28.1% Step Time Lambda 65605000 1312100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96577e+03 1.19032e+04 1.88577e+01 7.31798e+01 -8.91379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35111e+04 -1.48785e+04 -1.22566e+05 3.08383e+04 -9.17281e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 1.25709e+02 2.00169e-04 DD step 65609999 load imb.: force 26.9% Step Time Lambda 65610000 1312200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01903e+03 1.19067e+04 1.81228e+01 5.31917e+01 -8.95691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.50368e+04 -1.23762e+05 3.08457e+04 -9.29167e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 -4.27089e+00 2.07822e-04 DD step 65614999 load imb.: force 27.2% Step Time Lambda 65615000 1312300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13269e+03 1.19960e+04 2.76891e+01 6.75377e+01 -8.95018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37201e+04 -1.49785e+04 -1.22976e+05 3.08182e+04 -9.21583e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 3.89240e+01 1.98712e-04 DD step 65619999 load imb.: force 23.6% Step Time Lambda 65620000 1312400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13007e+03 1.18907e+04 1.89493e+01 7.88107e+01 -8.92304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41903e+04 -1.49842e+04 -1.23286e+05 3.04799e+04 -9.28065e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 5.63791e+01 1.82364e-04 DD step 65624999 load imb.: force 21.8% Step Time Lambda 65625000 1312500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15285e+03 1.19672e+04 3.76770e+01 4.91586e+01 -8.94889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39514e+04 -1.49538e+04 -1.23187e+05 3.07237e+04 -9.24636e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 8.97584e+01 1.97219e-04 DD step 65629999 load imb.: force 24.3% Step Time Lambda 65630000 1312600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10391e+03 1.19259e+04 2.03453e+01 7.77664e+01 -8.89223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44495e+04 -1.49989e+04 -1.23243e+05 3.07332e+04 -9.25095e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 9.32472e+01 1.91371e-04 DD step 65634999 load imb.: force 24.8% Step Time Lambda 65635000 1312700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09152e+03 1.18792e+04 2.16370e+01 5.39201e+01 -8.91490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40119e+04 -1.50603e+04 -1.23175e+05 3.05487e+04 -9.26261e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 5.05749e+01 1.95452e-04 DD step 65639999 load imb.: force 22.4% Step Time Lambda 65640000 1312800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30028e+03 1.17456e+04 1.28117e+01 4.88813e+01 -8.94939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34811e+04 -1.49891e+04 -1.22857e+05 3.12125e+04 -9.16440e+04 Temperature Pressure (bar) Constr. rmsd 3.05699e+02 2.27143e+01 2.12643e-04 DD step 65644999 load imb.: force 27.7% Step Time Lambda 65645000 1312900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07055e+03 1.18430e+04 2.30830e+01 5.54839e+01 -8.93072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39503e+04 -1.51079e+04 -1.23373e+05 3.06356e+04 -9.27377e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 2.14873e+01 1.96326e-04 DD step 65649999 load imb.: force 20.3% Step Time Lambda 65650000 1313000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29277e+03 1.19095e+04 1.53512e+01 7.35176e+01 -8.99090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.50572e+04 -1.23823e+05 3.07340e+04 -9.30887e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 -2.50070e+01 1.97520e-04 DD step 65654999 load imb.: force 24.3% Step Time Lambda 65655000 1313100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11926e+03 1.18835e+04 1.93100e+01 6.75304e+01 -8.96278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40156e+04 -1.50037e+04 -1.23557e+05 3.09342e+04 -9.26232e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 1.09432e+02 2.06832e-04 DD step 65659999 load imb.: force 18.8% Step Time Lambda 65660000 1313200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97834e+03 1.18592e+04 2.43635e+01 6.55068e+01 -8.97133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34144e+04 -1.51371e+04 -1.23337e+05 3.08835e+04 -9.24540e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 3.07098e+01 1.97731e-04 DD step 65664999 load imb.: force 32.8% Step Time Lambda 65665000 1313300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99126e+03 1.16953e+04 1.67749e+01 6.69943e+01 -8.99609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37234e+04 -1.49112e+04 -1.23825e+05 3.06751e+04 -9.31500e+04 Temperature Pressure (bar) Constr. rmsd 3.00435e+02 4.07929e+00 1.92671e-04 DD step 65669999 load imb.: force 23.0% Step Time Lambda 65670000 1313400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92371e+03 1.16893e+04 2.49265e+01 5.61276e+01 -8.88242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32246e+04 -1.48595e+04 -1.22214e+05 3.09074e+04 -9.13069e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 5.18201e+01 1.96412e-04 DD step 65674999 load imb.: force 30.8% Step Time Lambda 65675000 1313500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17708e+03 1.18390e+04 2.48456e+01 5.44625e+01 -8.97381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38567e+04 -1.49650e+04 -1.23464e+05 3.08608e+04 -9.26036e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 -4.70597e+01 1.95385e-04 DD step 65679999 load imb.: force 29.5% Step Time Lambda 65680000 1313600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08324e+03 1.18096e+04 3.08036e+01 5.53509e+01 -8.87271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42406e+04 -1.50895e+04 -1.23078e+05 3.07761e+04 -9.23021e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 2.35671e+01 1.95839e-04 DD step 65684999 load imb.: force 20.7% Step Time Lambda 65685000 1313700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05663e+03 1.18328e+04 2.19331e+01 5.55584e+01 -8.97476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36574e+04 -1.50422e+04 -1.23480e+05 3.01431e+04 -9.33371e+04 Temperature Pressure (bar) Constr. rmsd 2.95224e+02 5.12296e+01 1.97334e-04 DD step 65689999 load imb.: force 20.8% Step Time Lambda 65690000 1313800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95192e+03 1.18515e+04 2.39330e+01 6.04552e+01 -8.92453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41493e+04 -1.50093e+04 -1.23516e+05 3.04986e+04 -9.30175e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 -6.77741e+01 1.92569e-04 DD step 65694999 load imb.: force 22.2% Step Time Lambda 65695000 1313900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95167e+03 1.20477e+04 1.16775e+01 6.46777e+01 -8.97639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39678e+04 -1.50318e+04 -1.23688e+05 3.04420e+04 -9.32458e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 -6.69757e+00 1.83155e-04 DD step 65699999 load imb.: force 23.1% Step Time Lambda 65700000 1314000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13552e+03 1.19334e+04 1.33615e+01 5.13695e+01 -8.95982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39961e+04 -1.49109e+04 -1.23372e+05 3.04391e+04 -9.29325e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -2.69880e+01 1.89789e-04 DD step 65704999 load imb.: force 23.4% Step Time Lambda 65705000 1314100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08355e+03 1.18818e+04 1.82556e+01 5.21601e+01 -8.97429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35248e+04 -1.51754e+04 -1.23407e+05 3.04657e+04 -9.29415e+04 Temperature Pressure (bar) Constr. rmsd 2.98384e+02 -5.14420e+01 2.13926e-04 DD step 65709999 load imb.: force 22.5% Step Time Lambda 65710000 1314200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99671e+03 1.20036e+04 1.32732e+01 6.55405e+01 -8.92059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41403e+04 -1.50804e+04 -1.23348e+05 3.09991e+04 -9.23484e+04 Temperature Pressure (bar) Constr. rmsd 3.03609e+02 -3.68423e+00 1.95609e-04 DD step 65714999 load imb.: force 23.1% Step Time Lambda 65715000 1314300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03860e+03 1.15616e+04 1.85549e+01 2.83085e+01 -8.95894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37391e+04 -1.48769e+04 -1.23558e+05 3.05717e+04 -9.29867e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 4.03178e+01 2.00974e-04 DD step 65719999 load imb.: force 22.6% Step Time Lambda 65720000 1314400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11306e+03 1.18586e+04 9.26592e+00 4.44275e+01 -8.92456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40816e+04 -1.51099e+04 -1.23412e+05 3.05207e+04 -9.28910e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -4.49285e+01 2.01218e-04 DD step 65724999 load imb.: force 23.0% Step Time Lambda 65725000 1314500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01839e+03 1.18000e+04 1.29580e+01 5.94144e+01 -8.94578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42875e+04 -1.50921e+04 -1.23947e+05 3.06866e+04 -9.32601e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 -4.68334e+01 2.01661e-04 DD step 65729999 load imb.: force 24.0% Step Time Lambda 65730000 1314600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21323e+03 1.17379e+04 2.11308e+01 6.08729e+01 -8.97109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37452e+04 -1.49597e+04 -1.23383e+05 3.06559e+04 -9.27268e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -2.23851e+01 2.05709e-04 DD step 65734999 load imb.: force 29.7% Step Time Lambda 65735000 1314700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12248e+03 1.17718e+04 2.71035e+01 4.39478e+01 -8.98343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36060e+04 -1.50423e+04 -1.23517e+05 3.08758e+04 -9.26415e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 -9.16807e+01 2.05439e-04 DD step 65739999 load imb.: force 24.3% Step Time Lambda 65740000 1314800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00349e+03 1.19518e+04 1.90207e+01 5.37060e+01 -8.95888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37412e+04 -1.50013e+04 -1.23303e+05 3.03314e+04 -9.29719e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 -8.78558e+01 1.90185e-04 DD step 65744999 load imb.: force 25.4% Step Time Lambda 65745000 1314900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04894e+03 1.19897e+04 1.40193e+01 6.03076e+01 -8.97836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43330e+04 -1.51806e+04 -1.24184e+05 3.07662e+04 -9.34181e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 2.26498e+01 1.91690e-04 DD step 65749999 load imb.: force 25.2% Step Time Lambda 65750000 1315000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99936e+03 1.19012e+04 2.24831e+01 5.37522e+01 -8.93757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39824e+04 -1.50709e+04 -1.23452e+05 3.07069e+04 -9.27452e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -3.71503e+01 2.00426e-04 DD step 65754999 load imb.: force 23.4% Step Time Lambda 65755000 1315100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15547e+03 1.18022e+04 1.37797e+01 7.11759e+01 -8.91487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45391e+04 -1.51103e+04 -1.23755e+05 3.03882e+04 -9.33672e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 3.30827e+01 2.03564e-04 DD step 65759999 load imb.: force 25.9% Step Time Lambda 65760000 1315200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07209e+03 1.19337e+04 1.45255e+01 7.99498e+01 -8.95072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42169e+04 -1.50397e+04 -1.23664e+05 3.07937e+04 -9.28698e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 2.11161e+00 1.98448e-04 DD step 65764999 load imb.: force 26.7% Step Time Lambda 65765000 1315300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04129e+03 1.17381e+04 8.95557e+00 7.60400e+01 -8.91649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35539e+04 -1.49219e+04 -1.22776e+05 3.06816e+04 -9.20947e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 2.27962e+00 1.85051e-04 DD step 65769999 load imb.: force 24.6% Step Time Lambda 65770000 1315400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11536e+03 1.17785e+04 1.56079e+01 7.21871e+01 -8.95536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40669e+04 -1.48947e+04 -1.23533e+05 3.06489e+04 -9.28846e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 6.46121e+01 2.06576e-04 DD step 65774999 load imb.: force 23.7% Step Time Lambda 65775000 1315500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98156e+03 1.18754e+04 2.37896e+01 4.13918e+01 -8.92698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47813e+04 -1.51449e+04 -1.24274e+05 3.04417e+04 -9.38322e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 2.64560e+01 1.90641e-04 DD step 65779999 load imb.: force 23.7% Step Time Lambda 65780000 1315600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07844e+03 1.19344e+04 2.91392e+01 4.75951e+01 -8.96057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35958e+04 -1.50175e+04 -1.23129e+05 3.07771e+04 -9.23522e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 -1.66295e+01 1.97693e-04 DD step 65784999 load imb.: force 27.9% Step Time Lambda 65785000 1315700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89204e+03 1.17107e+04 2.09949e+01 6.96900e+01 -8.91534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42339e+04 -1.49453e+04 -1.23639e+05 3.10102e+04 -9.26290e+04 Temperature Pressure (bar) Constr. rmsd 3.03717e+02 9.36712e+00 2.04860e-04 DD step 65789999 load imb.: force 21.2% Step Time Lambda 65790000 1315800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92600e+03 1.17218e+04 1.97955e+01 5.88963e+01 -8.86575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41436e+04 -1.49624e+04 -1.23037e+05 3.05416e+04 -9.24954e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 9.47735e+01 1.95256e-04 DD step 65794999 load imb.: force 26.9% Step Time Lambda 65795000 1315900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11146e+03 1.17023e+04 1.61016e+01 6.39408e+01 -8.92692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.49854e+04 -1.23327e+05 3.09910e+04 -9.23365e+04 Temperature Pressure (bar) Constr. rmsd 3.03529e+02 7.91519e+01 1.94069e-04 DD step 65799999 load imb.: force 31.1% Step Time Lambda 65800000 1316000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13851e+03 1.19440e+04 2.47039e+01 8.48854e+01 -8.89979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42342e+04 -1.50581e+04 -1.23098e+05 3.00373e+04 -9.30608e+04 Temperature Pressure (bar) Constr. rmsd 2.94189e+02 -1.50009e+01 2.10318e-04 DD step 65804999 load imb.: force 23.6% Step Time Lambda 65805000 1316100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23072e+03 1.18487e+04 1.61704e+01 5.39175e+01 -8.94794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39708e+04 -1.50591e+04 -1.23360e+05 3.08696e+04 -9.24901e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 -1.00792e+00 1.93552e-04 DD step 65809999 load imb.: force 30.0% Step Time Lambda 65810000 1316200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75773e+03 1.18005e+04 5.62765e+00 6.97795e+01 -8.95199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40050e+04 -1.48590e+04 -1.23750e+05 3.09140e+04 -9.28362e+04 Temperature Pressure (bar) Constr. rmsd 3.02775e+02 8.18101e+01 1.93962e-04 DD step 65814999 load imb.: force 22.5% Step Time Lambda 65815000 1316300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87431e+03 1.18381e+04 1.31355e+01 4.59849e+01 -8.92320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43060e+04 -1.51350e+04 -1.23902e+05 3.00890e+04 -9.38125e+04 Temperature Pressure (bar) Constr. rmsd 2.94695e+02 1.04164e+02 1.84693e-04 DD step 65819999 load imb.: force 23.6% Step Time Lambda 65820000 1316400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02812e+03 1.19623e+04 1.72822e+01 4.76531e+01 -8.92132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45672e+04 -1.51836e+04 -1.23909e+05 3.09008e+04 -9.30078e+04 Temperature Pressure (bar) Constr. rmsd 3.02646e+02 7.58392e+00 1.93936e-04 DD step 65824999 load imb.: force 28.6% Step Time Lambda 65825000 1316500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18580e+03 1.18148e+04 1.84273e+01 6.57511e+01 -8.88405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41946e+04 -1.50001e+04 -1.22951e+05 3.07601e+04 -9.21904e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 6.86511e+01 1.90378e-04 DD step 65829999 load imb.: force 23.1% Step Time Lambda 65830000 1316600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02090e+03 1.17490e+04 1.65848e+01 4.88833e+01 -8.93826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40683e+04 -1.49779e+04 -1.23594e+05 3.05132e+04 -9.30804e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 1.52471e+02 1.89784e-04 DD step 65834999 load imb.: force 27.2% Step Time Lambda 65835000 1316700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11735e+03 1.20238e+04 3.89771e+01 7.58949e+01 -8.95224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44747e+04 -1.51205e+04 -1.23861e+05 3.05389e+04 -9.33226e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 5.86497e+01 1.98156e-04 DD step 65839999 load imb.: force 27.5% Step Time Lambda 65840000 1316800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05505e+03 1.19989e+04 3.92533e+01 6.19677e+01 -8.93372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44288e+04 -1.51199e+04 -1.23731e+05 3.01194e+04 -9.36114e+04 Temperature Pressure (bar) Constr. rmsd 2.94993e+02 3.91261e+01 1.89116e-04 DD step 65844999 load imb.: force 29.0% Step Time Lambda 65845000 1316900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01705e+03 1.17961e+04 1.13740e+01 3.38788e+01 -8.89335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31846e+04 -1.49127e+04 -1.22172e+05 3.04640e+04 -9.17085e+04 Temperature Pressure (bar) Constr. rmsd 2.98368e+02 -9.46152e+01 1.93237e-04 DD step 65849999 load imb.: force 24.9% Step Time Lambda 65850000 1317000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07932e+03 1.21331e+04 2.31265e+01 4.54508e+01 -8.90163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46890e+04 -1.52097e+04 -1.23634e+05 3.06607e+04 -9.29732e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 7.37801e+01 1.96639e-04 DD step 65854999 load imb.: force 20.8% Step Time Lambda 65855000 1317100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05676e+03 1.17452e+04 1.55666e+01 7.54757e+01 -8.90518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39885e+04 -1.48468e+04 -1.22994e+05 3.06077e+04 -9.23863e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 -1.14787e+01 1.90259e-04 DD step 65859999 load imb.: force 19.3% Step Time Lambda 65860000 1317200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97033e+03 1.18600e+04 3.95202e+01 7.58474e+01 -8.95918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43710e+04 -1.50572e+04 -1.24074e+05 3.05033e+04 -9.35710e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 -4.21100e+01 1.91310e-04 Writing checkpoint, step 65863715 at Thu Apr 2 17:07:57 2015 DD step 65864999 load imb.: force 21.1% Step Time Lambda 65865000 1317300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94592e+03 1.21254e+04 1.53683e+01 5.87978e+01 -8.84489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39922e+04 -1.51302e+04 -1.22426e+05 3.01970e+04 -9.22290e+04 Temperature Pressure (bar) Constr. rmsd 2.95752e+02 5.37132e+01 2.04042e-04 DD step 65869999 load imb.: force 25.2% Step Time Lambda 65870000 1317400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00291e+03 1.19044e+04 1.64778e+01 1.02579e+02 -8.89941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44108e+04 -1.51316e+04 -1.23510e+05 3.06290e+04 -9.28812e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -3.12095e+01 1.87863e-04 DD step 65874999 load imb.: force 27.6% Step Time Lambda 65875000 1317500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13281e+03 1.20834e+04 1.47356e+01 5.77616e+01 -8.92992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43953e+04 -1.50527e+04 -1.23458e+05 3.06466e+04 -9.28119e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 4.85251e+01 2.00124e-04 DD step 65879999 load imb.: force 24.7% Step Time Lambda 65880000 1317600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21981e+03 1.18724e+04 1.95470e+01 5.05715e+01 -8.92869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42359e+04 -1.49941e+04 -1.23355e+05 3.04148e+04 -9.29398e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 2.00065e+01 1.94969e-04 DD step 65884999 load imb.: force 21.5% Step Time Lambda 65885000 1317700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98397e+03 1.21341e+04 2.12037e+01 6.64045e+01 -8.93564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43399e+04 -1.51162e+04 -1.23607e+05 3.06797e+04 -9.29271e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 2.77605e+00 1.99198e-04 DD step 65889999 load imb.: force 27.8% Step Time Lambda 65890000 1317800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94536e+03 1.19713e+04 1.17383e+01 6.49602e+01 -8.92812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40089e+04 -1.49995e+04 -1.23296e+05 3.08263e+04 -9.24699e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 -2.91432e+01 1.92067e-04 DD step 65894999 load imb.: force 22.3% Step Time Lambda 65895000 1317900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97904e+03 1.18181e+04 2.11721e+01 5.77339e+01 -8.89306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40034e+04 -1.49654e+04 -1.23023e+05 2.98730e+04 -9.31504e+04 Temperature Pressure (bar) Constr. rmsd 2.92579e+02 -7.94409e+00 1.96464e-04 DD step 65899999 load imb.: force 25.1% Step Time Lambda 65900000 1318000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91214e+03 1.15686e+04 2.56389e+01 6.65851e+01 -8.91458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39161e+04 -1.48849e+04 -1.23374e+05 3.07021e+04 -9.26716e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 9.63528e+01 2.01386e-04 DD step 65904999 load imb.: force 21.3% Step Time Lambda 65905000 1318100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09210e+03 1.17636e+04 1.02310e+01 4.12944e+01 -8.97447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40645e+04 -1.51036e+04 -1.24006e+05 3.09508e+04 -9.30547e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 -5.16557e+01 2.01407e-04 DD step 65909999 load imb.: force 27.3% Step Time Lambda 65910000 1318200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99348e+03 1.17137e+04 5.83166e+00 3.82485e+01 -8.92287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31601e+04 -1.49163e+04 -1.22554e+05 3.07111e+04 -9.18427e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 1.34506e+01 1.96589e-04 DD step 65914999 load imb.: force 21.8% Step Time Lambda 65915000 1318300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93323e+03 1.20627e+04 1.38983e+01 5.82861e+01 -8.96067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.51234e+04 -1.23786e+05 3.08322e+04 -9.29539e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 9.63203e+00 2.01062e-04 DD step 65919999 load imb.: force 24.7% Step Time Lambda 65920000 1318400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96824e+03 1.20004e+04 2.52317e+01 7.50771e+01 -8.92306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39662e+04 -1.49891e+04 -1.23117e+05 3.08897e+04 -9.22272e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 6.01009e+01 2.07079e-04 DD step 65924999 load imb.: force 21.5% Step Time Lambda 65925000 1318500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77258e+03 1.18357e+04 2.39531e+01 5.10128e+01 -8.92798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38358e+04 -1.49865e+04 -1.23419e+05 3.02656e+04 -9.31534e+04 Temperature Pressure (bar) Constr. rmsd 2.96424e+02 6.26189e+01 1.92340e-04 DD step 65929999 load imb.: force 23.4% Step Time Lambda 65930000 1318600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02969e+03 1.18627e+04 3.87040e+01 6.65065e+01 -8.88197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35810e+04 -1.49505e+04 -1.22354e+05 3.06063e+04 -9.17474e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 1.36529e+00 1.96296e-04 DD step 65934999 load imb.: force 25.8% Step Time Lambda 65935000 1318700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17932e+03 1.20246e+04 1.16245e+01 9.96827e+01 -8.93816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39366e+04 -1.49839e+04 -1.22987e+05 3.10801e+04 -9.19069e+04 Temperature Pressure (bar) Constr. rmsd 3.04402e+02 -3.81182e+01 1.96059e-04 DD step 65939999 load imb.: force 26.8% Step Time Lambda 65940000 1318800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92244e+03 1.17414e+04 1.21249e+01 5.79586e+01 -8.92151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35477e+04 -1.49314e+04 -1.22960e+05 3.02976e+04 -9.26627e+04 Temperature Pressure (bar) Constr. rmsd 2.96737e+02 -1.22420e+02 1.95918e-04 DD step 65944999 load imb.: force 25.4% Step Time Lambda 65945000 1318900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01114e+03 1.16210e+04 7.79661e+00 4.79634e+01 -8.97490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34356e+04 -1.48490e+04 -1.23346e+05 3.02826e+04 -9.30631e+04 Temperature Pressure (bar) Constr. rmsd 2.96591e+02 7.50410e+01 1.83248e-04 DD step 65949999 load imb.: force 22.5% Step Time Lambda 65950000 1319000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02989e+03 1.19027e+04 1.25322e+01 5.66161e+01 -8.93292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42317e+04 -1.49890e+04 -1.23548e+05 3.10320e+04 -9.25162e+04 Temperature Pressure (bar) Constr. rmsd 3.03931e+02 -4.67239e+01 1.93191e-04 DD step 65954999 load imb.: force 25.3% Step Time Lambda 65955000 1319100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97257e+03 1.19380e+04 2.60461e+01 7.66135e+01 -8.91048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40551e+04 -1.49928e+04 -1.23139e+05 3.05666e+04 -9.25728e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 -9.56024e+01 2.01206e-04 DD step 65959999 load imb.: force 22.3% Step Time Lambda 65960000 1319200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05688e+03 1.18818e+04 1.21555e+01 7.56834e+01 -8.95735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40759e+04 -1.50324e+04 -1.23655e+05 3.05616e+04 -9.30938e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 1.35927e+02 1.85843e-04 DD step 65964999 load imb.: force 28.0% Step Time Lambda 65965000 1319300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09118e+03 1.19144e+04 1.51792e+01 6.04851e+01 -8.93060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36370e+04 -1.49317e+04 -1.22793e+05 3.03681e+04 -9.24254e+04 Temperature Pressure (bar) Constr. rmsd 2.97428e+02 2.76935e+01 1.89927e-04 DD step 65969999 load imb.: force 23.5% Step Time Lambda 65970000 1319400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97609e+03 1.18591e+04 9.06608e+00 6.61118e+01 -8.94839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34308e+04 -1.50794e+04 -1.23084e+05 3.02109e+04 -9.28728e+04 Temperature Pressure (bar) Constr. rmsd 2.95889e+02 -5.79820e+01 1.95550e-04 DD step 65974999 load imb.: force 21.6% Step Time Lambda 65975000 1319500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19799e+03 1.17518e+04 2.63550e+01 5.06773e+01 -8.96979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37198e+04 -1.50891e+04 -1.23480e+05 3.09126e+04 -9.25673e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 4.72269e+00 2.07515e-04 DD step 65979999 load imb.: force 23.0% Step Time Lambda 65980000 1319600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88182e+03 1.20093e+04 2.50579e+01 8.23862e+01 -8.82883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44381e+04 -1.50228e+04 -1.22751e+05 3.04937e+04 -9.22569e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 4.02132e+01 1.90846e-04 DD step 65984999 load imb.: force 22.7% Step Time Lambda 65985000 1319700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85609e+03 1.20626e+04 3.05204e+01 6.28566e+01 -8.92215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40872e+04 -1.51086e+04 -1.23405e+05 3.03551e+04 -9.30502e+04 Temperature Pressure (bar) Constr. rmsd 2.97301e+02 -3.80218e+01 1.81576e-04 DD step 65989999 load imb.: force 24.4% Step Time Lambda 65990000 1319800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98775e+03 1.17973e+04 6.44109e+00 6.47508e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35670e+04 -1.49493e+04 -1.22940e+05 3.08455e+04 -9.20946e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 3.08541e+01 2.03722e-04 DD step 65994999 load imb.: force 25.1% Step Time Lambda 65995000 1319900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02743e+03 1.16312e+04 1.71759e+01 6.16764e+01 -8.93107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32079e+04 -1.47726e+04 -1.22554e+05 3.06812e+04 -9.18725e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 -2.65336e+00 1.91381e-04 DD step 65999999 load imb.: force 28.4% Step Time Lambda 66000000 1320000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98956e+03 1.18663e+04 2.03413e+01 6.82174e+01 -8.90329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40255e+04 -1.49703e+04 -1.23084e+05 3.03656e+04 -9.27187e+04 Temperature Pressure (bar) Constr. rmsd 2.97404e+02 9.64611e+01 1.90458e-04 DD step 66004999 load imb.: force 24.1% Step Time Lambda 66005000 1320100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98530e+03 1.19490e+04 1.00569e+01 5.39782e+01 -8.99847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42084e+04 -1.51000e+04 -1.24295e+05 3.08317e+04 -9.34631e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 -1.97930e+01 1.98179e-04 DD step 66009999 load imb.: force 24.9% Step Time Lambda 66010000 1320200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03580e+03 1.20363e+04 1.90141e+01 6.11019e+01 -8.92889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38312e+04 -1.51226e+04 -1.23091e+05 3.08822e+04 -9.22084e+04 Temperature Pressure (bar) Constr. rmsd 3.02463e+02 -1.90490e+01 2.06477e-04 DD step 66014999 load imb.: force 20.2% Step Time Lambda 66015000 1320300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04987e+03 1.20459e+04 2.62909e+01 7.45135e+01 -8.90530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39715e+04 -1.50499e+04 -1.22878e+05 3.05868e+04 -9.22910e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 9.33655e+01 1.95182e-04 DD step 66019999 load imb.: force 22.8% Step Time Lambda 66020000 1320400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14735e+03 1.19193e+04 1.62330e+01 6.76248e+01 -8.91223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35285e+04 -1.50244e+04 -1.22525e+05 3.14457e+04 -9.10791e+04 Temperature Pressure (bar) Constr. rmsd 3.07983e+02 -1.20417e+02 2.05275e-04 DD step 66024999 load imb.: force 27.0% Step Time Lambda 66025000 1320500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08869e+03 1.18799e+04 1.06622e+01 7.30521e+01 -8.92188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41231e+04 -1.50754e+04 -1.23365e+05 3.00323e+04 -9.33326e+04 Temperature Pressure (bar) Constr. rmsd 2.94139e+02 2.53803e+01 1.87335e-04 DD step 66029999 load imb.: force 26.2% Step Time Lambda 66030000 1320600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06069e+03 1.17670e+04 2.09321e+01 4.84899e+01 -8.94216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34986e+04 -1.50383e+04 -1.23061e+05 3.08380e+04 -9.22235e+04 Temperature Pressure (bar) Constr. rmsd 3.02031e+02 -2.95391e+01 1.92566e-04 DD step 66034999 load imb.: force 21.1% Step Time Lambda 66035000 1320700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94116e+03 1.18896e+04 1.62828e+01 5.34072e+01 -8.91456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39363e+04 -1.50429e+04 -1.23224e+05 3.02445e+04 -9.29799e+04 Temperature Pressure (bar) Constr. rmsd 2.96218e+02 -1.73572e+01 1.90432e-04 DD step 66039999 load imb.: force 24.2% Step Time Lambda 66040000 1320800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95285e+03 1.18929e+04 7.94798e+00 4.08783e+01 -8.93836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36768e+04 -1.50523e+04 -1.23218e+05 3.03263e+04 -9.28919e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 -6.37214e+01 1.94145e-04 DD step 66044999 load imb.: force 22.9% Step Time Lambda 66045000 1320900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02008e+03 1.20466e+04 1.83892e+01 5.90701e+01 -8.95962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39268e+04 -1.49890e+04 -1.23368e+05 3.08032e+04 -9.25646e+04 Temperature Pressure (bar) Constr. rmsd 3.01690e+02 5.02729e+00 2.04153e-04 DD step 66049999 load imb.: force 28.4% Step Time Lambda 66050000 1321000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12684e+03 1.19773e+04 6.14512e+00 5.44747e+01 -8.90622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.50214e+04 -1.22804e+05 3.04251e+04 -9.23788e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 6.03951e+01 1.94373e-04 DD step 66054999 load imb.: force 21.5% Step Time Lambda 66055000 1321100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98568e+03 1.18896e+04 2.24946e+01 7.20016e+01 -8.93419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40410e+04 -1.50028e+04 -1.23416e+05 3.01665e+04 -9.32493e+04 Temperature Pressure (bar) Constr. rmsd 2.95454e+02 7.30409e+01 1.85357e-04 DD step 66059999 load imb.: force 24.3% Step Time Lambda 66060000 1321200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84655e+03 1.20345e+04 1.22678e+01 5.49787e+01 -8.92821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.51063e+04 -1.23509e+05 3.14458e+04 -9.20628e+04 Temperature Pressure (bar) Constr. rmsd 3.07984e+02 -1.72460e+01 2.03130e-04 DD step 66064999 load imb.: force 28.7% Step Time Lambda 66065000 1321300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01451e+03 1.21023e+04 1.06229e+01 7.16371e+01 -8.91022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41350e+04 -1.49883e+04 -1.23026e+05 3.09377e+04 -9.20886e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 2.02861e+01 2.03685e-04 DD step 66069999 load imb.: force 26.2% Step Time Lambda 66070000 1321400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85378e+03 1.21225e+04 1.38289e+01 4.51233e+01 -8.90132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44561e+04 -1.50856e+04 -1.23520e+05 3.06674e+04 -9.28522e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 7.36628e+01 1.95039e-04 DD step 66074999 load imb.: force 25.5% Step Time Lambda 66075000 1321500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90128e+03 1.19706e+04 2.78235e+01 7.27839e+01 -8.85968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42162e+04 -1.49616e+04 -1.22802e+05 3.06005e+04 -9.22017e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 5.03406e+00 1.82868e-04 DD step 66079999 load imb.: force 29.2% Step Time Lambda 66080000 1321600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98924e+03 1.19213e+04 2.06501e+01 5.03943e+01 -8.90569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38243e+04 -1.49910e+04 -1.22891e+05 3.04953e+04 -9.23952e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 -7.36900e+01 1.90711e-04 DD step 66084999 load imb.: force 25.2% Step Time Lambda 66085000 1321700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99898e+03 1.17662e+04 2.70503e+01 6.66361e+01 -8.93945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36678e+04 -1.48747e+04 -1.23078e+05 3.10281e+04 -9.20500e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 2.49179e+01 2.12801e-04 DD step 66089999 load imb.: force 23.8% Step Time Lambda 66090000 1321800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06944e+03 1.19654e+04 1.17917e+01 5.82934e+01 -8.86935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43204e+04 -1.51010e+04 -1.23010e+05 3.00347e+04 -9.29753e+04 Temperature Pressure (bar) Constr. rmsd 2.94163e+02 -1.89352e+01 1.88977e-04 DD step 66094999 load imb.: force 21.7% Step Time Lambda 66095000 1321900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04620e+03 1.19204e+04 1.21582e+01 6.82922e+01 -8.92612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39410e+04 -1.50529e+04 -1.23208e+05 3.05050e+04 -9.27030e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 -3.75146e+01 1.93736e-04 DD step 66099999 load imb.: force 25.7% Step Time Lambda 66100000 1322000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97035e+03 1.17281e+04 2.19740e+01 7.53475e+01 -8.92287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38878e+04 -1.48675e+04 -1.23188e+05 3.06825e+04 -9.25058e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 5.47874e+01 2.03508e-04 DD step 66104999 load imb.: force 22.4% Step Time Lambda 66105000 1322100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83113e+03 1.21651e+04 1.75565e+01 8.39510e+01 -8.93252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41029e+04 -1.50957e+04 -1.23426e+05 3.05666e+04 -9.28595e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 1.00220e+01 2.01208e-04 DD step 66109999 load imb.: force 20.5% Step Time Lambda 66110000 1322200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05704e+03 1.21560e+04 2.67788e+01 8.60977e+01 -8.86226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45111e+04 -1.51966e+04 -1.23004e+05 3.05636e+04 -9.24407e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 5.44765e+01 1.93232e-04 DD step 66114999 load imb.: force 22.5% Step Time Lambda 66115000 1322300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10824e+03 1.20092e+04 1.35327e+01 3.82705e+01 -8.93400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38479e+04 -1.51107e+04 -1.23129e+05 3.00597e+04 -9.30697e+04 Temperature Pressure (bar) Constr. rmsd 2.94408e+02 1.49117e+01 2.00796e-04 DD step 66119999 load imb.: force 25.5% Step Time Lambda 66120000 1322400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10818e+03 1.18705e+04 1.41698e+01 6.83373e+01 -8.94151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42900e+04 -1.50174e+04 -1.23661e+05 3.09577e+04 -9.27036e+04 Temperature Pressure (bar) Constr. rmsd 3.03203e+02 7.27628e+01 1.91864e-04 DD step 66124999 load imb.: force 24.9% Step Time Lambda 66125000 1322500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01029e+03 1.18545e+04 1.06427e+01 5.80648e+01 -8.89745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37025e+04 -1.49739e+04 -1.22717e+05 3.06636e+04 -9.20538e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 4.66340e+01 1.90626e-04 DD step 66129999 load imb.: force 21.7% Step Time Lambda 66130000 1322600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20000e+03 1.18195e+04 2.17480e+01 6.92539e+01 -8.86626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42504e+04 -1.50187e+04 -1.22821e+05 3.01198e+04 -9.27014e+04 Temperature Pressure (bar) Constr. rmsd 2.94997e+02 4.88877e+01 1.95768e-04 DD step 66134999 load imb.: force 24.8% Step Time Lambda 66135000 1322700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99558e+03 1.20022e+04 1.01212e+01 5.55908e+01 -8.92777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41502e+04 -1.50613e+04 -1.23426e+05 3.04473e+04 -9.29785e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 3.16361e+01 1.86172e-04 DD step 66139999 load imb.: force 28.3% Step Time Lambda 66140000 1322800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26407e+03 1.19182e+04 1.66615e+01 4.70055e+01 -8.90766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39983e+04 -1.50302e+04 -1.22859e+05 3.10219e+04 -9.18371e+04 Temperature Pressure (bar) Constr. rmsd 3.03832e+02 -9.56820e+00 1.97462e-04 DD step 66144999 load imb.: force 25.8% Step Time Lambda 66145000 1322900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19131e+03 1.18604e+04 1.82128e+01 4.23755e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37429e+04 -1.50488e+04 -1.23045e+05 3.01053e+04 -9.29395e+04 Temperature Pressure (bar) Constr. rmsd 2.94855e+02 1.04171e+02 1.86432e-04 DD step 66149999 load imb.: force 21.1% Step Time Lambda 66150000 1323000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06102e+03 1.18654e+04 1.40438e+01 5.88988e+01 -8.92299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40109e+04 -1.49856e+04 -1.23227e+05 3.01270e+04 -9.31001e+04 Temperature Pressure (bar) Constr. rmsd 2.95067e+02 -2.17110e+01 1.87609e-04 DD step 66154999 load imb.: force 23.1% Step Time Lambda 66155000 1323100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05644e+03 1.21384e+04 1.97590e+01 3.30576e+01 -8.92875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43507e+04 -1.52144e+04 -1.23605e+05 3.05595e+04 -9.30455e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 -5.46150e+01 1.96508e-04 DD step 66159999 load imb.: force 26.4% Step Time Lambda 66160000 1323200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90868e+03 1.20653e+04 9.51272e+00 4.73136e+01 -8.89562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41111e+04 -1.51114e+04 -1.23148e+05 3.10454e+04 -9.21025e+04 Temperature Pressure (bar) Constr. rmsd 3.04062e+02 -8.46436e+01 2.00223e-04 DD step 66164999 load imb.: force 23.7% Step Time Lambda 66165000 1323300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88378e+03 1.21865e+04 1.58320e+01 9.17711e+01 -8.87826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40054e+04 -1.49200e+04 -1.22530e+05 3.05336e+04 -9.19966e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 -2.75326e+01 1.89983e-04 DD step 66169999 load imb.: force 23.5% Step Time Lambda 66170000 1323400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93160e+03 1.19568e+04 1.69401e+01 4.14835e+01 -8.88301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43040e+04 -1.49495e+04 -1.23137e+05 3.07207e+04 -9.24159e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 6.56664e+01 2.09000e-04 DD step 66174999 load imb.: force 25.5% Step Time Lambda 66175000 1323500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15718e+03 1.22200e+04 1.77209e+01 6.81570e+01 -8.93956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44088e+04 -1.50624e+04 -1.23404e+05 3.07268e+04 -9.26770e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 3.51474e+01 2.08398e-04 DD step 66179999 load imb.: force 26.1% Step Time Lambda 66180000 1323600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12509e+03 1.18998e+04 2.09933e+01 5.56829e+01 -8.91899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34440e+04 -1.50368e+04 -1.22569e+05 3.07588e+04 -9.18104e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -1.51147e+02 2.00053e-04 DD step 66184999 load imb.: force 21.6% Step Time Lambda 66185000 1323700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91702e+03 1.18687e+04 2.74204e+01 8.09369e+01 -8.91159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37578e+04 -1.48918e+04 -1.22872e+05 3.05226e+04 -9.23489e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 8.83931e+00 1.95313e-04 DD step 66189999 load imb.: force 26.5% Step Time Lambda 66190000 1323800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11496e+03 1.17667e+04 1.26180e+01 6.15832e+01 -8.91882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36346e+04 -1.50117e+04 -1.22879e+05 3.00967e+04 -9.27819e+04 Temperature Pressure (bar) Constr. rmsd 2.94771e+02 -5.08855e+01 1.82825e-04 DD step 66194999 load imb.: force 23.8% Step Time Lambda 66195000 1323900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14484e+03 1.16856e+04 1.45176e+01 6.55250e+01 -8.94107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35225e+04 -1.49677e+04 -1.22990e+05 3.05938e+04 -9.23966e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 1.25285e+02 1.92253e-04 DD step 66199999 load imb.: force 22.7% Step Time Lambda 66200000 1324000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05393e+03 1.18439e+04 1.29934e+01 5.80622e+01 -8.94272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33476e+04 -1.49877e+04 -1.22794e+05 3.05158e+04 -9.22779e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 7.46420e+01 1.95662e-04 DD step 66204999 load imb.: force 28.3% Step Time Lambda 66205000 1324100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91555e+03 1.20455e+04 2.30290e+01 5.76382e+01 -8.95904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39660e+04 -1.51561e+04 -1.23671e+05 3.09327e+04 -9.27380e+04 Temperature Pressure (bar) Constr. rmsd 3.02958e+02 -5.88164e+00 2.03865e-04 DD step 66209999 load imb.: force 29.2% Step Time Lambda 66210000 1324200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92908e+03 1.19882e+04 1.19509e+01 7.48190e+01 -8.86561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44576e+04 -1.49899e+04 -1.23100e+05 3.05282e+04 -9.25714e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 3.28174e+01 1.89429e-04 DD step 66214999 load imb.: force 22.6% Step Time Lambda 66215000 1324300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04822e+03 1.19794e+04 2.87840e+01 4.94503e+01 -8.95763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39766e+04 -1.50953e+04 -1.23542e+05 3.05309e+04 -9.30114e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 8.60048e-01 1.98475e-04 DD step 66219999 load imb.: force 26.0% Step Time Lambda 66220000 1324400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01454e+03 1.18929e+04 1.22653e+01 5.41244e+01 -8.87064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38784e+04 -1.50679e+04 -1.22679e+05 3.04247e+04 -9.22541e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 -4.30937e+01 1.95025e-04 DD step 66224999 load imb.: force 29.8% Step Time Lambda 66225000 1324500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08906e+03 1.19353e+04 1.54198e+01 4.81646e+01 -8.89742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36273e+04 -1.49514e+04 -1.22465e+05 3.05303e+04 -9.19347e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -1.50805e+02 1.91558e-04 DD step 66229999 load imb.: force 25.9% Step Time Lambda 66230000 1324600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09051e+03 1.16908e+04 1.71446e+01 6.33511e+01 -8.94195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41121e+04 -1.50356e+04 -1.23705e+05 3.07535e+04 -9.29519e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -5.45796e+01 1.95343e-04 DD step 66234999 load imb.: force 20.7% Step Time Lambda 66235000 1324700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08930e+03 1.18720e+04 1.86455e+01 6.91353e+01 -8.94261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38773e+04 -1.49762e+04 -1.23230e+05 3.08100e+04 -9.24205e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 5.58436e+01 2.09267e-04 DD step 66239999 load imb.: force 26.5% Step Time Lambda 66240000 1324800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98668e+03 1.19987e+04 1.72111e+01 6.71564e+01 -8.97536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37752e+04 -1.49427e+04 -1.23402e+05 3.08459e+04 -9.25559e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 1.22376e+02 2.03126e-04 DD step 66244999 load imb.: force 24.9% Step Time Lambda 66245000 1324900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16289e+03 1.17815e+04 1.49003e+01 6.75593e+01 -8.97402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43625e+04 -1.50184e+04 -1.24094e+05 3.07569e+04 -9.33374e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 6.97179e+01 1.90631e-04 DD step 66249999 load imb.: force 23.0% Step Time Lambda 66250000 1325000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00329e+03 1.19680e+04 2.06351e+01 7.48080e+01 -8.94514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41812e+04 -1.51101e+04 -1.23676e+05 3.04900e+04 -9.31860e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -3.74714e+01 1.92604e-04 DD step 66254999 load imb.: force 27.1% Step Time Lambda 66255000 1325100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92040e+03 1.15569e+04 2.06388e+01 7.10459e+01 -8.95495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30323e+04 -1.46961e+04 -1.22709e+05 3.07879e+04 -9.19211e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 -1.13142e+01 1.91440e-04 DD step 66259999 load imb.: force 24.5% Step Time Lambda 66260000 1325200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09264e+03 1.19250e+04 1.91760e+01 5.03382e+01 -8.90082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37144e+04 -1.50230e+04 -1.22658e+05 3.04089e+04 -9.22496e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 -6.62918e+01 1.90462e-04 DD step 66264999 load imb.: force 21.1% Step Time Lambda 66265000 1325300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99425e+03 1.18139e+04 1.25196e+01 5.26168e+01 -8.83358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39627e+04 -1.50137e+04 -1.22439e+05 3.07172e+04 -9.17217e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 1.87054e+01 2.03487e-04 DD step 66269999 load imb.: force 24.1% Step Time Lambda 66270000 1325400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08409e+03 1.17844e+04 1.75221e+01 5.48502e+01 -8.94401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35511e+04 -1.48958e+04 -1.22946e+05 3.03933e+04 -9.25529e+04 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 1.65715e+01 2.07810e-04 DD step 66274999 load imb.: force 25.8% Step Time Lambda 66275000 1325500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99869e+03 1.19431e+04 2.10154e+01 7.40457e+01 -8.93543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47458e+04 -1.51219e+04 -1.24185e+05 3.04574e+04 -9.37277e+04 Temperature Pressure (bar) Constr. rmsd 2.98303e+02 -3.91079e+01 1.93192e-04 DD step 66279999 load imb.: force 24.1% Step Time Lambda 66280000 1325600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04043e+03 1.16379e+04 1.26696e+01 6.04210e+01 -8.92543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35026e+04 -1.48156e+04 -1.22821e+05 3.04939e+04 -9.23271e+04 Temperature Pressure (bar) Constr. rmsd 2.98661e+02 1.46698e+02 1.90690e-04 DD step 66284999 load imb.: force 27.9% Step Time Lambda 66285000 1325700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99263e+03 1.16990e+04 9.26458e+00 5.80791e+01 -8.88125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30316e+04 -1.49250e+04 -1.22010e+05 3.03073e+04 -9.17028e+04 Temperature Pressure (bar) Constr. rmsd 2.96833e+02 -2.80824e+01 2.06572e-04 DD step 66289999 load imb.: force 20.7% Step Time Lambda 66290000 1325800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00610e+03 1.19895e+04 3.06442e+01 7.38237e+01 -8.91638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.50459e+04 -1.23301e+05 3.01328e+04 -9.31679e+04 Temperature Pressure (bar) Constr. rmsd 2.95124e+02 -1.97619e+01 1.85924e-04 DD step 66294999 load imb.: force 21.3% Step Time Lambda 66295000 1325900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96357e+03 1.18768e+04 1.09357e+01 5.24590e+01 -8.89344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37890e+04 -1.50669e+04 -1.22887e+05 3.03798e+04 -9.25067e+04 Temperature Pressure (bar) Constr. rmsd 2.97543e+02 -1.38974e+01 1.91994e-04 DD step 66299999 load imb.: force 24.0% Step Time Lambda 66300000 1326000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84719e+03 1.16857e+04 1.32636e+01 4.97577e+01 -8.94877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31645e+04 -1.48320e+04 -1.22888e+05 3.08298e+04 -9.20584e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 1.42727e+01 1.81768e-04 DD step 66304999 load imb.: force 23.9% Step Time Lambda 66305000 1326100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91360e+03 1.19614e+04 2.82601e+01 6.60377e+01 -8.93867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37120e+04 -1.48947e+04 -1.23024e+05 3.10065e+04 -9.20176e+04 Temperature Pressure (bar) Constr. rmsd 3.03681e+02 5.04355e+01 1.96783e-04 DD step 66309999 load imb.: force 28.1% Step Time Lambda 66310000 1326200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12670e+03 1.17949e+04 1.79147e+01 5.67417e+01 -8.95168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37507e+04 -1.49854e+04 -1.23257e+05 3.07920e+04 -9.24646e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -1.11540e+01 1.96426e-04 DD step 66314999 load imb.: force 29.6% Step Time Lambda 66315000 1326300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00251e+03 1.17698e+04 2.01006e+01 4.40538e+01 -8.92527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39777e+04 -1.50497e+04 -1.23444e+05 3.07129e+04 -9.27306e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 -2.15827e+00 1.98075e-04 Writing checkpoint, step 66318580 at Thu Apr 2 17:22:57 2015 DD step 66319999 load imb.: force 24.9% Step Time Lambda 66320000 1326400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00269e+03 1.19284e+04 1.39932e+01 4.95409e+01 -8.95071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40635e+04 -1.49938e+04 -1.23570e+05 3.07582e+04 -9.28115e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 8.61381e+01 2.00888e-04 DD step 66324999 load imb.: force 24.1% Step Time Lambda 66325000 1326500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90117e+03 1.17733e+04 1.67698e+01 7.46343e+01 -8.90250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41902e+04 -1.48714e+04 -1.23321e+05 3.06721e+04 -9.26486e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 1.24090e+01 1.94713e-04 DD step 66329999 load imb.: force 26.9% Step Time Lambda 66330000 1326600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95337e+03 1.17614e+04 2.18266e+01 6.19658e+01 -8.93927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40796e+04 -1.49769e+04 -1.23651e+05 3.06888e+04 -9.29619e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 2.30095e+01 1.80918e-04 DD step 66334999 load imb.: force 27.0% Step Time Lambda 66335000 1326700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97271e+03 1.19921e+04 1.31586e+01 6.16812e+01 -8.95920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40236e+04 -1.50545e+04 -1.23630e+05 3.05191e+04 -9.31114e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 9.18507e+01 1.96890e-04 DD step 66339999 load imb.: force 20.8% Step Time Lambda 66340000 1326800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04405e+03 1.19048e+04 1.76731e+01 4.90386e+01 -8.98916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36024e+04 -1.50928e+04 -1.23571e+05 3.04965e+04 -9.30747e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 -7.44363e+01 1.98272e-04 DD step 66344999 load imb.: force 25.3% Step Time Lambda 66345000 1326900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30472e+03 1.19715e+04 2.37929e+01 5.07969e+01 -8.94561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44249e+04 -1.52174e+04 -1.23748e+05 3.12347e+04 -9.25130e+04 Temperature Pressure (bar) Constr. rmsd 3.05916e+02 -7.89412e+01 2.01222e-04 DD step 66349999 load imb.: force 31.0% Step Time Lambda 66350000 1327000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86656e+03 1.19949e+04 1.19591e+01 9.11604e+01 -8.92147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.50348e+04 -1.23218e+05 3.07462e+04 -9.24720e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 1.49925e+01 1.90225e-04 DD step 66354999 load imb.: force 24.2% Step Time Lambda 66355000 1327100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11475e+03 1.19403e+04 2.63905e+01 6.75089e+01 -8.89575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39909e+04 -1.50282e+04 -1.22828e+05 3.09160e+04 -9.19116e+04 Temperature Pressure (bar) Constr. rmsd 3.02795e+02 -5.50597e+00 1.98325e-04 DD step 66359999 load imb.: force 25.2% Step Time Lambda 66360000 1327200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18632e+03 1.18101e+04 3.19111e+01 5.45771e+01 -8.87055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42189e+04 -1.49820e+04 -1.22824e+05 3.05137e+04 -9.23099e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 9.42520e+00 1.91259e-04 DD step 66364999 load imb.: force 24.6% Step Time Lambda 66365000 1327300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19796e+03 1.19160e+04 3.23297e+01 6.64840e+01 -8.91308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34156e+04 -1.50203e+04 -1.22354e+05 3.06509e+04 -9.17030e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 -5.78163e+01 2.01781e-04 DD step 66369999 load imb.: force 25.7% Step Time Lambda 66370000 1327400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16942e+03 1.21147e+04 1.17130e+01 7.21772e+01 -8.94804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46806e+04 -1.51935e+04 -1.23987e+05 3.06368e+04 -9.33497e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 -2.68378e+01 1.94369e-04 DD step 66374999 load imb.: force 29.4% Step Time Lambda 66375000 1327500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96211e+03 1.20845e+04 1.33237e+01 6.27661e+01 -8.92990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42067e+04 -1.50864e+04 -1.23469e+05 3.07598e+04 -9.27096e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 1.81265e+01 1.89570e-04 DD step 66379999 load imb.: force 26.0% Step Time Lambda 66380000 1327600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87624e+03 1.19000e+04 1.81790e+01 5.48415e+01 -8.87619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40248e+04 -1.49661e+04 -1.22904e+05 3.06699e+04 -9.22336e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 -2.28321e+01 1.92270e-04 DD step 66384999 load imb.: force 25.3% Step Time Lambda 66385000 1327700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16469e+03 1.18794e+04 1.91472e+01 5.19872e+01 -8.94821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39322e+04 -1.51680e+04 -1.23467e+05 3.09132e+04 -9.25539e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 1.70627e+01 1.89161e-04 DD step 66389999 load imb.: force 27.1% Step Time Lambda 66390000 1327800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39466e+03 1.18932e+04 1.51015e+01 5.00630e+01 -8.96796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46810e+04 -1.50423e+04 -1.24050e+05 3.07951e+04 -9.32548e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 -1.39874e+00 1.94552e-04 DD step 66394999 load imb.: force 24.8% Step Time Lambda 66395000 1327900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06516e+03 1.18211e+04 1.34646e+01 7.99088e+01 -8.88393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37089e+04 -1.50230e+04 -1.22592e+05 3.09207e+04 -9.16708e+04 Temperature Pressure (bar) Constr. rmsd 3.02841e+02 1.16790e+02 2.00340e-04 DD step 66399999 load imb.: force 28.5% Step Time Lambda 66400000 1328000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09632e+03 1.18102e+04 1.90178e+01 6.24581e+01 -8.94162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37158e+04 -1.49965e+04 -1.23141e+05 3.03115e+04 -9.28290e+04 Temperature Pressure (bar) Constr. rmsd 2.96874e+02 -4.69213e+01 1.90983e-04 DD step 66404999 load imb.: force 27.5% Step Time Lambda 66405000 1328100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14088e+03 1.18988e+04 8.64489e+00 6.63821e+01 -8.97389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.50426e+04 -1.23858e+05 3.05496e+04 -9.33088e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 8.24849e+01 2.04851e-04 DD step 66409999 load imb.: force 24.6% Step Time Lambda 66410000 1328200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03046e+03 1.19612e+04 2.07406e+01 6.50734e+01 -8.91234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41555e+04 -1.51603e+04 -1.23362e+05 3.10888e+04 -9.22729e+04 Temperature Pressure (bar) Constr. rmsd 3.04487e+02 -5.86175e+01 1.98867e-04 DD step 66414999 load imb.: force 23.5% Step Time Lambda 66415000 1328300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21074e+03 1.18794e+04 1.32801e+01 5.87884e+01 -8.94424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34174e+04 -1.50783e+04 -1.22776e+05 3.02794e+04 -9.24966e+04 Temperature Pressure (bar) Constr. rmsd 2.96559e+02 -1.38537e+02 1.93805e-04 DD step 66419999 load imb.: force 23.6% Step Time Lambda 66420000 1328400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20386e+03 1.18205e+04 2.01222e+01 4.74742e+01 -8.97469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40208e+04 -1.49255e+04 -1.23601e+05 3.03431e+04 -9.32582e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 1.48729e+01 1.99193e-04 DD step 66424999 load imb.: force 23.0% Step Time Lambda 66425000 1328500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17816e+03 1.19136e+04 2.20759e+01 3.59934e+01 -9.03309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41281e+04 -1.50710e+04 -1.24380e+05 3.06831e+04 -9.36970e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 -6.61022e+00 1.84415e-04 DD step 66429999 load imb.: force 23.8% Step Time Lambda 66430000 1328600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97700e+03 1.18200e+04 2.63892e+01 5.63371e+01 -8.91107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38800e+04 -1.49841e+04 -1.23095e+05 3.08094e+04 -9.22856e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 -2.56664e+01 1.96778e-04 DD step 66434999 load imb.: force 24.1% Step Time Lambda 66435000 1328700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15255e+03 1.18610e+04 2.10852e+01 4.99642e+01 -8.91653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39437e+04 -1.49959e+04 -1.23020e+05 3.09376e+04 -9.20827e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 1.42019e+02 1.96465e-04 DD step 66439999 load imb.: force 28.8% Step Time Lambda 66440000 1328800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83660e+03 1.20676e+04 1.40757e+01 4.78366e+01 -8.90279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44789e+04 -1.50009e+04 -1.23542e+05 3.03003e+04 -9.32414e+04 Temperature Pressure (bar) Constr. rmsd 2.96764e+02 -2.07292e+01 1.92083e-04 DD step 66444999 load imb.: force 25.0% Step Time Lambda 66445000 1328900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10836e+03 1.19891e+04 1.81005e+01 4.86624e+01 -8.94382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.50573e+04 -1.23524e+05 3.05128e+04 -9.30111e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -1.45703e+02 1.90284e-04 DD step 66449999 load imb.: force 27.9% Step Time Lambda 66450000 1329000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08143e+03 1.18347e+04 2.80570e+01 5.38782e+01 -8.91765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49721e+04 -1.51129e+04 -1.24263e+05 3.08505e+04 -9.34129e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 7.88251e+01 1.91959e-04 DD step 66454999 load imb.: force 25.2% Step Time Lambda 66455000 1329100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02398e+03 1.19349e+04 1.87555e+01 4.94101e+01 -8.92739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36207e+04 -1.50740e+04 -1.22942e+05 3.08006e+04 -9.21409e+04 Temperature Pressure (bar) Constr. rmsd 3.01665e+02 1.51820e+00 2.04485e-04 DD step 66459999 load imb.: force 23.6% Step Time Lambda 66460000 1329200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03789e+03 1.20672e+04 1.66377e+01 6.99671e+01 -8.90497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44834e+04 -1.50829e+04 -1.23424e+05 3.12993e+04 -9.21251e+04 Temperature Pressure (bar) Constr. rmsd 3.06548e+02 5.32898e+01 2.17152e-04 DD step 66464999 load imb.: force 24.0% Step Time Lambda 66465000 1329300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97801e+03 1.19859e+04 3.10353e+01 5.63053e+01 -8.93452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45281e+04 -1.50306e+04 -1.23853e+05 3.08922e+04 -9.29606e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 1.25604e+02 2.01538e-04 DD step 66469999 load imb.: force 23.6% Step Time Lambda 66470000 1329400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00767e+03 1.17535e+04 1.62107e+01 5.75583e+01 -8.89821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40075e+04 -1.49922e+04 -1.23147e+05 3.08393e+04 -9.23076e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 1.09313e+01 2.06354e-04 DD step 66474999 load imb.: force 22.1% Step Time Lambda 66475000 1329500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16404e+03 1.17986e+04 1.35247e+01 7.07039e+01 -8.96748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38329e+04 -1.51501e+04 -1.23611e+05 3.08792e+04 -9.27316e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 -1.37188e+00 1.85878e-04 DD step 66479999 load imb.: force 26.3% Step Time Lambda 66480000 1329600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14659e+03 1.17466e+04 1.30826e+01 6.21500e+01 -8.95380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.49793e+04 -1.23302e+05 3.10439e+04 -9.22584e+04 Temperature Pressure (bar) Constr. rmsd 3.04047e+02 -4.57280e+01 1.97852e-04 DD step 66484999 load imb.: force 24.7% Step Time Lambda 66485000 1329700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98846e+03 1.20822e+04 1.06996e+01 5.78719e+01 -8.93136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39335e+04 -1.50651e+04 -1.23173e+05 3.06093e+04 -9.25637e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 -4.81733e+00 1.91564e-04 DD step 66489999 load imb.: force 25.4% Step Time Lambda 66490000 1329800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06415e+03 1.17709e+04 1.82198e+01 6.24795e+01 -8.89268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48263e+04 -1.50412e+04 -1.23879e+05 3.06766e+04 -9.32020e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -4.95689e+01 2.06927e-04 DD step 66494999 load imb.: force 28.1% Step Time Lambda 66495000 1329900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12430e+03 1.19284e+04 2.04578e+01 5.82179e+01 -8.89352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42008e+04 -1.51541e+04 -1.23159e+05 3.08342e+04 -9.23245e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 4.91103e+01 2.05985e-04 DD step 66499999 load imb.: force 26.0% Step Time Lambda 66500000 1330000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96498e+03 1.17529e+04 2.01153e+01 5.59721e+01 -8.91491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37594e+04 -1.49513e+04 -1.23066e+05 3.06081e+04 -9.24577e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 -4.40424e+00 2.02773e-04 DD step 66504999 load imb.: force 28.4% Step Time Lambda 66505000 1330100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31455e+03 1.18164e+04 1.08278e+01 5.90587e+01 -8.93390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34316e+04 -1.49523e+04 -1.22522e+05 3.05400e+04 -9.19820e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -6.75945e+00 1.85114e-04 DD step 66509999 load imb.: force 22.6% Step Time Lambda 66510000 1330200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17235e+03 1.18770e+04 9.43181e+00 4.55501e+01 -8.98465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41230e+04 -1.51339e+04 -1.23999e+05 3.06298e+04 -9.33692e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 -5.60757e+01 1.85803e-04 DD step 66514999 load imb.: force 26.7% Step Time Lambda 66515000 1330300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00674e+03 1.17378e+04 1.79363e+01 6.63792e+01 -8.95341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33689e+04 -1.48824e+04 -1.22957e+05 3.06637e+04 -9.22928e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 3.05336e+01 1.90240e-04 DD step 66519999 load imb.: force 20.8% Step Time Lambda 66520000 1330400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03104e+03 1.19783e+04 2.01843e+01 7.12861e+01 -8.93624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42708e+04 -1.51698e+04 -1.23702e+05 3.09762e+04 -9.27259e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 2.80772e+01 1.99956e-04 DD step 66524999 load imb.: force 21.4% Step Time Lambda 66525000 1330500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85294e+03 1.18172e+04 9.21834e+00 5.69675e+01 -8.91378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33522e+04 -1.49479e+04 -1.22702e+05 3.06345e+04 -9.20670e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -3.04077e+01 2.01185e-04 DD step 66529999 load imb.: force 26.6% Step Time Lambda 66530000 1330600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19454e+03 1.19082e+04 1.70647e+01 5.74751e+01 -8.94190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.49388e+04 -1.23154e+05 3.06238e+04 -9.25299e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 -2.45099e+01 1.80849e-04 DD step 66534999 load imb.: force 21.3% Step Time Lambda 66535000 1330700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02628e+03 1.20709e+04 1.02349e+01 7.76641e+01 -8.97655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35753e+04 -1.50300e+04 -1.23186e+05 3.05760e+04 -9.26097e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 2.67143e+01 1.95035e-04 DD step 66539999 load imb.: force 22.2% Step Time Lambda 66540000 1330800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02598e+03 1.17803e+04 2.55508e+01 7.83439e+01 -8.92876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38650e+04 -1.50406e+04 -1.23283e+05 3.07026e+04 -9.25804e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 1.69496e+00 2.06878e-04 DD step 66544999 load imb.: force 28.1% Step Time Lambda 66545000 1330900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03104e+03 1.20243e+04 1.89384e+01 7.41848e+01 -8.95321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38416e+04 -1.50780e+04 -1.23303e+05 3.06266e+04 -9.26766e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 1.71792e+00 2.00721e-04 DD step 66549999 load imb.: force 22.2% Step Time Lambda 66550000 1331000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01773e+03 1.19400e+04 1.16847e+01 4.95311e+01 -8.87377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36086e+04 -1.50165e+04 -1.22344e+05 3.05157e+04 -9.18283e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 5.35208e+01 1.95261e-04 DD step 66554999 load imb.: force 22.8% Step Time Lambda 66555000 1331100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08531e+03 1.20500e+04 1.48489e+01 5.50675e+01 -8.92610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38280e+04 -1.50913e+04 -1.22975e+05 3.05957e+04 -9.23792e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -3.60908e+01 2.05294e-04 DD step 66559999 load imb.: force 20.9% Step Time Lambda 66560000 1331200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14233e+03 1.20780e+04 1.09716e+01 5.99615e+01 -8.95226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40622e+04 -1.51529e+04 -1.23446e+05 3.05056e+04 -9.29409e+04 Temperature Pressure (bar) Constr. rmsd 2.98775e+02 9.22592e+01 1.96873e-04 DD step 66564999 load imb.: force 23.4% Step Time Lambda 66565000 1331300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18525e+03 1.20339e+04 2.01393e+01 6.54770e+01 -8.95664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31540e+04 -1.50807e+04 -1.22496e+05 3.07722e+04 -9.17241e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 2.41906e+01 2.04243e-04 DD step 66569999 load imb.: force 23.7% Step Time Lambda 66570000 1331400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29054e+03 1.19351e+04 8.80663e+00 6.08135e+01 -8.92927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37365e+04 -1.50383e+04 -1.22772e+05 3.10006e+04 -9.17716e+04 Temperature Pressure (bar) Constr. rmsd 3.03624e+02 -6.07030e+01 2.04604e-04 DD step 66574999 load imb.: force 25.0% Step Time Lambda 66575000 1331500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99494e+03 1.15720e+04 1.77721e+01 5.20491e+01 -8.94083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36705e+04 -1.49454e+04 -1.23388e+05 3.09208e+04 -9.24667e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 3.54537e+01 2.00609e-04 DD step 66579999 load imb.: force 24.8% Step Time Lambda 66580000 1331600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94082e+03 1.16236e+04 2.32364e+01 6.24904e+01 -8.87671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36067e+04 -1.49269e+04 -1.22651e+05 3.03374e+04 -9.23131e+04 Temperature Pressure (bar) Constr. rmsd 2.97128e+02 1.10155e+01 1.95797e-04 DD step 66584999 load imb.: force 20.9% Step Time Lambda 66585000 1331700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21126e+03 1.19024e+04 7.55506e+00 6.43989e+01 -8.87008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.51502e+04 -1.22823e+05 3.08670e+04 -9.19563e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 -2.61219e+01 1.93208e-04 DD step 66589999 load imb.: force 23.6% Step Time Lambda 66590000 1331800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20893e+03 1.18169e+04 4.46435e+00 6.10323e+01 -8.95162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37304e+04 -1.48892e+04 -1.23045e+05 3.06602e+04 -9.23843e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 -3.46498e-01 1.92540e-04 DD step 66594999 load imb.: force 22.5% Step Time Lambda 66595000 1331900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24501e+03 1.17109e+04 3.04095e+01 6.00484e+01 -8.86701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44285e+04 -1.49545e+04 -1.23007e+05 3.05366e+04 -9.24701e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 -5.03495e+00 1.91724e-04 DD step 66599999 load imb.: force 24.3% Step Time Lambda 66600000 1332000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05587e+03 1.17565e+04 1.92452e+01 3.73100e+01 -8.95549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34792e+04 -1.50070e+04 -1.23172e+05 3.05835e+04 -9.25886e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -8.74801e+01 1.88922e-04 DD step 66604999 load imb.: force 22.2% Step Time Lambda 66605000 1332100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04488e+03 1.18473e+04 2.54147e+01 4.97961e+01 -8.92915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40375e+04 -1.49711e+04 -1.23333e+05 3.08155e+04 -9.25172e+04 Temperature Pressure (bar) Constr. rmsd 3.01810e+02 3.04689e+01 2.00242e-04 DD step 66609999 load imb.: force 26.7% Step Time Lambda 66610000 1332200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86462e+03 1.18984e+04 1.44678e+01 5.09776e+01 -8.96518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38543e+04 -1.50453e+04 -1.23723e+05 3.07143e+04 -9.30086e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 1.18837e+01 1.89985e-04 DD step 66614999 load imb.: force 23.0% Step Time Lambda 66615000 1332300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94076e+03 1.17182e+04 2.00071e+01 7.47466e+01 -8.94621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32476e+04 -1.48291e+04 -1.22785e+05 3.01493e+04 -9.26358e+04 Temperature Pressure (bar) Constr. rmsd 2.95286e+02 -3.26727e+01 1.86413e-04 DD step 66619999 load imb.: force 24.0% Step Time Lambda 66620000 1332400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98796e+03 1.18712e+04 3.27759e+01 7.05417e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42088e+04 -1.49979e+04 -1.23484e+05 3.07373e+04 -9.27466e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 -3.50316e+01 2.06463e-04 DD step 66624999 load imb.: force 22.8% Step Time Lambda 66625000 1332500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16054e+03 1.18243e+04 2.45014e+01 4.97001e+01 -8.95166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35873e+04 -1.50547e+04 -1.23100e+05 3.06069e+04 -9.24926e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 2.42274e+01 1.96758e-04 DD step 66629999 load imb.: force 18.9% Step Time Lambda 66630000 1332600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03140e+03 1.17232e+04 1.40964e+01 7.63822e+01 -8.94045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35285e+04 -1.49911e+04 -1.23079e+05 3.09733e+04 -9.21058e+04 Temperature Pressure (bar) Constr. rmsd 3.03356e+02 -3.14265e+01 1.86069e-04 DD step 66634999 load imb.: force 28.8% Step Time Lambda 66635000 1332700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02947e+03 1.19917e+04 1.86061e+01 7.13801e+01 -8.92638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42405e+04 -1.50600e+04 -1.23453e+05 3.03431e+04 -9.31100e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 3.60786e+01 1.99092e-04 DD step 66639999 load imb.: force 27.2% Step Time Lambda 66640000 1332800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02119e+03 1.18897e+04 2.00568e+01 5.01888e+01 -8.97808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40479e+04 -1.49092e+04 -1.23757e+05 3.00079e+04 -9.37488e+04 Temperature Pressure (bar) Constr. rmsd 2.93901e+02 -6.83773e+00 2.01500e-04 DD step 66644999 load imb.: force 21.8% Step Time Lambda 66645000 1332900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00444e+03 1.20994e+04 1.19953e+01 7.07869e+01 -8.92969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46498e+04 -1.51627e+04 -1.23923e+05 3.07197e+04 -9.32030e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 1.31711e+02 2.01043e-04 DD step 66649999 load imb.: force 21.3% Step Time Lambda 66650000 1333000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.18987e+04 1.76158e+01 4.67228e+01 -8.84800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42922e+04 -1.50368e+04 -1.22727e+05 3.06717e+04 -9.20553e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 1.28985e+02 1.88380e-04 DD step 66654999 load imb.: force 27.9% Step Time Lambda 66655000 1333100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03438e+03 1.19781e+04 1.35644e+01 6.21511e+01 -8.92445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36964e+04 -1.50453e+04 -1.22898e+05 3.07110e+04 -9.21870e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 -4.19816e+00 2.01275e-04 DD step 66659999 load imb.: force 25.8% Step Time Lambda 66660000 1333200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95641e+03 1.18040e+04 2.02934e+01 6.76499e+01 -8.93153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33170e+04 -1.49834e+04 -1.22767e+05 3.09246e+04 -9.18427e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 3.06305e+01 1.97304e-04 DD step 66664999 load imb.: force 22.8% Step Time Lambda 66665000 1333300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04486e+03 1.19314e+04 1.43255e+01 7.04064e+01 -8.90252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43262e+04 -1.51187e+04 -1.23409e+05 3.03156e+04 -9.30935e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 3.52095e+00 1.88597e-04 DD step 66669999 load imb.: force 21.6% Step Time Lambda 66670000 1333400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91742e+03 1.18980e+04 4.85700e+00 4.35211e+01 -8.90061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42561e+04 -1.49551e+04 -1.23353e+05 3.06378e+04 -9.27157e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 8.62355e+01 1.88612e-04 DD step 66674999 load imb.: force 21.2% Step Time Lambda 66675000 1333500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99071e+03 1.16091e+04 1.48414e+01 6.74085e+01 -8.92909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36821e+04 -1.49207e+04 -1.23212e+05 2.99975e+04 -9.32141e+04 Temperature Pressure (bar) Constr. rmsd 2.93799e+02 -1.67366e+01 1.88004e-04 DD step 66679999 load imb.: force 22.8% Step Time Lambda 66680000 1333600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27452e+03 1.18883e+04 2.04389e+01 6.37075e+01 -8.97782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37504e+04 -1.51036e+04 -1.23385e+05 3.03483e+04 -9.30370e+04 Temperature Pressure (bar) Constr. rmsd 2.97234e+02 -4.03316e+00 1.97697e-04 DD step 66684999 load imb.: force 27.1% Step Time Lambda 66685000 1333700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09208e+03 1.18375e+04 2.16239e+01 4.98763e+01 -8.90968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41735e+04 -1.51227e+04 -1.23392e+05 3.06509e+04 -9.27410e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 -7.33953e+01 2.02928e-04 DD step 66689999 load imb.: force 25.0% Step Time Lambda 66690000 1333800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15278e+03 1.19066e+04 2.32962e+01 4.87154e+01 -8.87827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37823e+04 -1.51135e+04 -1.22547e+05 3.07912e+04 -9.17560e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 -1.04973e+02 2.05205e-04 DD step 66694999 load imb.: force 26.4% Step Time Lambda 66695000 1333900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94473e+03 1.20269e+04 2.47376e+01 5.78015e+01 -8.90129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41254e+04 -1.51339e+04 -1.23218e+05 3.08489e+04 -9.23690e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 1.27762e+01 2.03451e-04 DD step 66699999 load imb.: force 27.6% Step Time Lambda 66700000 1334000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90344e+03 1.18368e+04 1.53578e+01 6.19978e+01 -8.89514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.49082e+04 -1.23046e+05 3.06324e+04 -9.24132e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 5.90697e+01 2.00820e-04 DD step 66704999 load imb.: force 24.4% Step Time Lambda 66705000 1334100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92138e+03 1.18396e+04 1.70366e+01 9.20367e+01 -8.86452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44183e+04 -1.50290e+04 -1.23222e+05 3.05804e+04 -9.26419e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 -4.90142e+01 1.86308e-04 DD step 66709999 load imb.: force 26.4% Step Time Lambda 66710000 1334200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96776e+03 1.19142e+04 1.72596e+01 5.39963e+01 -8.89667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35975e+04 -1.50392e+04 -1.22650e+05 3.08239e+04 -9.18263e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 -5.77522e+01 1.97679e-04 DD step 66714999 load imb.: force 26.4% Step Time Lambda 66715000 1334300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20030e+03 1.18180e+04 2.51120e+01 7.92769e+01 -8.90464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38237e+04 -1.50373e+04 -1.22785e+05 3.07296e+04 -9.20550e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 9.95813e+01 1.92745e-04 DD step 66719999 load imb.: force 28.0% Step Time Lambda 66720000 1334400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94412e+03 1.17066e+04 2.45404e+01 4.38637e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32614e+04 -1.48545e+04 -1.22920e+05 3.09386e+04 -9.19811e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 4.02875e+00 2.14716e-04 DD step 66724999 load imb.: force 23.4% Step Time Lambda 66725000 1334500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00894e+03 1.18888e+04 2.85407e+01 5.15274e+01 -8.93853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29708e+04 -1.49306e+04 -1.22309e+05 3.04227e+04 -9.18863e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 -1.91428e+01 1.88489e-04 DD step 66729999 load imb.: force 25.9% Step Time Lambda 66730000 1334600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03524e+03 1.20242e+04 1.61089e+01 6.82994e+01 -8.91634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40034e+04 -1.49805e+04 -1.23003e+05 3.06663e+04 -9.23372e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -3.51640e+01 1.87242e-04 DD step 66734999 load imb.: force 21.8% Step Time Lambda 66735000 1334700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98743e+03 1.18155e+04 6.27544e+00 6.35088e+01 -8.83391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41984e+04 -1.49120e+04 -1.22577e+05 3.06859e+04 -9.18910e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 -2.75480e+01 1.84835e-04 DD step 66739999 load imb.: force 27.3% Step Time Lambda 66740000 1334800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17636e+03 1.19284e+04 9.78485e+00 4.39934e+01 -8.94034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41920e+04 -1.50582e+04 -1.23495e+05 3.01692e+04 -9.33259e+04 Temperature Pressure (bar) Constr. rmsd 2.95480e+02 -1.88590e+00 1.94367e-04 DD step 66744999 load imb.: force 27.2% Step Time Lambda 66745000 1334900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89630e+03 1.17645e+04 2.26740e+01 4.89265e+01 -8.97592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37222e+04 -1.50186e+04 -1.23768e+05 3.07653e+04 -9.30023e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 4.82368e+01 2.08375e-04 DD step 66749999 load imb.: force 25.0% Step Time Lambda 66750000 1335000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97862e+03 1.19543e+04 2.67258e+01 5.45283e+01 -8.91750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45303e+04 -1.51036e+04 -1.23795e+05 3.14209e+04 -9.23739e+04 Temperature Pressure (bar) Constr. rmsd 3.07740e+02 1.97034e+02 2.02126e-04 DD step 66754999 load imb.: force 22.2% Step Time Lambda 66755000 1335100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83319e+03 1.18198e+04 2.14716e+01 5.20331e+01 -8.88430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36741e+04 -1.49768e+04 -1.22767e+05 3.02743e+04 -9.24930e+04 Temperature Pressure (bar) Constr. rmsd 2.96509e+02 6.62701e+01 2.02142e-04 DD step 66759999 load imb.: force 23.2% Step Time Lambda 66760000 1335200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06769e+03 1.19848e+04 2.20871e+01 5.02367e+01 -8.94369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41759e+04 -1.50232e+04 -1.23511e+05 3.03155e+04 -9.31958e+04 Temperature Pressure (bar) Constr. rmsd 2.96913e+02 -5.83148e+00 1.88940e-04 DD step 66764999 load imb.: force 21.4% Step Time Lambda 66765000 1335300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06502e+03 1.18650e+04 1.11025e+01 6.76872e+01 -8.91870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39882e+04 -1.50216e+04 -1.23188e+05 3.09493e+04 -9.22387e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 5.14378e+01 1.97519e-04 DD step 66769999 load imb.: force 22.3% Step Time Lambda 66770000 1335400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06716e+03 1.19018e+04 1.73334e+01 4.84540e+01 -8.96188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38341e+04 -1.50600e+04 -1.23478e+05 3.03678e+04 -9.31104e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 -1.29966e+00 2.05479e-04 Writing checkpoint, step 66773700 at Thu Apr 2 17:37:57 2015 DD step 66774999 load imb.: force 23.5% Step Time Lambda 66775000 1335500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12577e+03 1.18488e+04 8.35465e+00 5.79588e+01 -8.90533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41498e+04 -1.50770e+04 -1.23239e+05 3.04577e+04 -9.27815e+04 Temperature Pressure (bar) Constr. rmsd 2.98306e+02 1.47692e+01 1.92012e-04 DD step 66779999 load imb.: force 27.8% Step Time Lambda 66780000 1335600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98262e+03 1.19368e+04 2.84515e+01 5.29900e+01 -8.86791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43865e+04 -1.50459e+04 -1.23111e+05 3.03819e+04 -9.27287e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 9.54986e+01 2.07841e-04 DD step 66784999 load imb.: force 22.4% Step Time Lambda 66785000 1335700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98145e+03 1.20098e+04 1.95960e+01 4.64304e+01 -8.93064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45911e+04 -1.51384e+04 -1.23979e+05 3.05088e+04 -9.34699e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 3.75468e+01 1.83479e-04 DD step 66789999 load imb.: force 22.1% Step Time Lambda 66790000 1335800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95679e+03 1.18479e+04 1.54149e+01 6.12104e+01 -8.88282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40362e+04 -1.49828e+04 -1.22966e+05 3.03951e+04 -9.25707e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 1.22244e+02 1.99842e-04 DD step 66794999 load imb.: force 25.3% Step Time Lambda 66795000 1335900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95191e+03 1.16920e+04 2.18920e+01 6.78814e+01 -8.96450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36361e+04 -1.48516e+04 -1.23399e+05 3.04963e+04 -9.29027e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -2.37194e+01 2.01568e-04 DD step 66799999 load imb.: force 29.3% Step Time Lambda 66800000 1336000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18804e+03 1.17687e+04 1.70532e+01 6.98160e+01 -8.92366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36913e+04 -1.49351e+04 -1.22819e+05 3.08392e+04 -9.19803e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 -2.71075e+01 1.95754e-04 DD step 66804999 load imb.: force 23.0% Step Time Lambda 66805000 1336100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96738e+03 1.22024e+04 1.20155e+01 6.49213e+01 -8.96541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.52815e+04 -1.23772e+05 3.04954e+04 -9.32764e+04 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 -1.45271e+02 1.98112e-04 DD step 66809999 load imb.: force 24.7% Step Time Lambda 66810000 1336200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90530e+03 1.19425e+04 2.72706e+01 7.90971e+01 -8.94041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41762e+04 -1.50434e+04 -1.23670e+05 3.10922e+04 -9.25774e+04 Temperature Pressure (bar) Constr. rmsd 3.04520e+02 -3.74092e+01 1.89901e-04 DD step 66814999 load imb.: force 27.9% Step Time Lambda 66815000 1336300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98928e+03 1.17595e+04 3.82885e+01 6.35636e+01 -8.91375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33937e+04 -1.49939e+04 -1.22674e+05 3.08217e+04 -9.18528e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 -3.28753e+01 1.96926e-04 DD step 66819999 load imb.: force 26.1% Step Time Lambda 66820000 1336400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14511e+03 1.19465e+04 2.11450e+01 7.15428e+01 -8.91553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37980e+04 -1.51180e+04 -1.22887e+05 3.07586e+04 -9.21282e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 1.10875e+01 2.02163e-04 DD step 66824999 load imb.: force 23.4% Step Time Lambda 66825000 1336500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09039e+03 1.18647e+04 1.32907e+01 4.84855e+01 -8.94813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41691e+04 -1.50348e+04 -1.23668e+05 3.04992e+04 -9.31692e+04 Temperature Pressure (bar) Constr. rmsd 2.98712e+02 4.61127e+01 2.00804e-04 DD step 66829999 load imb.: force 26.6% Step Time Lambda 66830000 1336600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98472e+03 1.17745e+04 1.41133e+01 8.33938e+01 -8.93110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37829e+04 -1.49258e+04 -1.23163e+05 3.01565e+04 -9.30066e+04 Temperature Pressure (bar) Constr. rmsd 2.95356e+02 9.39267e+00 1.84886e-04 DD step 66834999 load imb.: force 25.8% Step Time Lambda 66835000 1336700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10023e+03 1.18370e+04 1.66014e+01 5.81798e+01 -8.87962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36749e+04 -1.50249e+04 -1.22484e+05 3.07380e+04 -9.17460e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 2.58477e+00 1.90558e-04 DD step 66839999 load imb.: force 29.8% Step Time Lambda 66840000 1336800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97979e+03 1.18734e+04 9.03132e+00 5.96008e+01 -8.88284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34436e+04 -1.49274e+04 -1.22278e+05 3.09262e+04 -9.13515e+04 Temperature Pressure (bar) Constr. rmsd 3.02894e+02 -1.08144e+01 1.87542e-04 DD step 66844999 load imb.: force 22.7% Step Time Lambda 66845000 1336900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37873e+03 1.20344e+04 1.61767e+01 7.47717e+01 -8.89796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41978e+04 -1.50889e+04 -1.22762e+05 3.04099e+04 -9.23524e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 2.15192e+01 1.95940e-04 DD step 66849999 load imb.: force 19.9% Step Time Lambda 66850000 1337000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03937e+03 1.19592e+04 1.19711e+01 5.33842e+01 -8.88658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40218e+04 -1.49140e+04 -1.22738e+05 3.01575e+04 -9.25802e+04 Temperature Pressure (bar) Constr. rmsd 2.95366e+02 1.66628e+01 1.99326e-04 DD step 66854999 load imb.: force 22.3% Step Time Lambda 66855000 1337100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84350e+03 1.19873e+04 2.49104e+01 8.19820e+01 -8.87161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41514e+04 -1.50036e+04 -1.22933e+05 3.07734e+04 -9.21600e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 5.39011e+01 2.06531e-04 DD step 66859999 load imb.: force 28.9% Step Time Lambda 66860000 1337200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07240e+03 1.16678e+04 3.45721e+01 4.23867e+01 -8.88681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42325e+04 -1.50613e+04 -1.23345e+05 3.09595e+04 -9.23853e+04 Temperature Pressure (bar) Constr. rmsd 3.03220e+02 5.18860e+01 1.94485e-04 DD step 66864999 load imb.: force 23.2% Step Time Lambda 66865000 1337300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33165e+03 1.15395e+04 1.34615e+01 5.29065e+01 -8.92613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37644e+04 -1.50453e+04 -1.23134e+05 3.08221e+04 -9.23115e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 5.48688e+01 1.93058e-04 DD step 66869999 load imb.: force 30.0% Step Time Lambda 66870000 1337400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95151e+03 1.21187e+04 1.85905e+01 5.44735e+01 -8.94583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44500e+04 -1.51084e+04 -1.23873e+05 3.02700e+04 -9.36035e+04 Temperature Pressure (bar) Constr. rmsd 2.96467e+02 -3.27951e+01 1.87541e-04 DD step 66874999 load imb.: force 31.1% Step Time Lambda 66875000 1337500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92703e+03 1.17475e+04 1.96540e+01 8.20460e+01 -8.92362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36497e+04 -1.49533e+04 -1.23063e+05 3.10336e+04 -9.20294e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 -1.63134e+01 1.98433e-04 DD step 66879999 load imb.: force 24.5% Step Time Lambda 66880000 1337600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99728e+03 1.16324e+04 1.44191e+01 4.70242e+01 -8.92338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35740e+04 -1.48370e+04 -1.22954e+05 3.03141e+04 -9.26396e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 -4.21575e+01 1.97222e-04 DD step 66884999 load imb.: force 22.3% Step Time Lambda 66885000 1337700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05826e+03 1.19714e+04 1.70795e+01 4.68972e+01 -8.92871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37623e+04 -1.50434e+04 -1.22999e+05 3.04394e+04 -9.25597e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 2.00111e+01 1.95270e-04 DD step 66889999 load imb.: force 22.3% Step Time Lambda 66890000 1337800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28120e+03 1.19647e+04 3.04076e+01 4.92571e+01 -8.93102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.51564e+04 -1.23198e+05 3.04902e+04 -9.27077e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 1.82609e+01 1.96123e-04 DD step 66894999 load imb.: force 24.4% Step Time Lambda 66895000 1337900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20294e+03 1.20416e+04 1.89316e+01 5.92258e+01 -8.93633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46905e+04 -1.51819e+04 -1.23913e+05 3.07693e+04 -9.31438e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 -4.03612e+01 2.01281e-04 DD step 66899999 load imb.: force 23.4% Step Time Lambda 66900000 1338000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10802e+03 1.18690e+04 1.91114e+01 5.50384e+01 -8.97879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42510e+04 -1.51224e+04 -1.24110e+05 3.05780e+04 -9.35321e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 1.93612e+01 2.09610e-04 DD step 66904999 load imb.: force 24.4% Step Time Lambda 66905000 1338100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96000e+03 1.17774e+04 2.54397e+01 5.85445e+01 -8.95832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37741e+04 -1.49933e+04 -1.23529e+05 3.03035e+04 -9.32257e+04 Temperature Pressure (bar) Constr. rmsd 2.96796e+02 -2.74952e+01 1.92493e-04 DD step 66909999 load imb.: force 26.2% Step Time Lambda 66910000 1338200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99643e+03 1.17344e+04 2.60574e+01 6.38291e+01 -8.93220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38330e+04 -1.49356e+04 -1.23270e+05 3.05308e+04 -9.27391e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 6.07940e+01 1.82821e-04 DD step 66914999 load imb.: force 22.7% Step Time Lambda 66915000 1338300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96182e+03 1.20615e+04 2.04860e+01 7.32946e+01 -8.93056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40435e+04 -1.51707e+04 -1.23403e+05 3.07009e+04 -9.27019e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 2.78249e+00 1.98266e-04 DD step 66919999 load imb.: force 25.2% Step Time Lambda 66920000 1338400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14957e+03 1.19021e+04 2.63437e+01 7.59648e+01 -8.86658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.50718e+04 -1.22951e+05 3.02529e+04 -9.26980e+04 Temperature Pressure (bar) Constr. rmsd 2.96300e+02 1.48319e+01 1.89075e-04 DD step 66924999 load imb.: force 32.4% Step Time Lambda 66925000 1338500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02819e+03 1.19747e+04 1.60320e+01 4.02578e+01 -8.95363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34003e+04 -1.51031e+04 -1.22980e+05 3.07044e+04 -9.22760e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 -4.18768e+01 1.95026e-04 DD step 66929999 load imb.: force 25.0% Step Time Lambda 66930000 1338600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01007e+03 1.20047e+04 3.01699e+01 7.16034e+01 -8.94156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37043e+04 -1.50161e+04 -1.23019e+05 3.07077e+04 -9.23117e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 5.65375e+01 2.01583e-04 DD step 66934999 load imb.: force 19.5% Step Time Lambda 66935000 1338700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05836e+03 1.18210e+04 1.25646e+01 6.37250e+01 -8.93387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36409e+04 -1.50914e+04 -1.23115e+05 3.04289e+04 -9.26865e+04 Temperature Pressure (bar) Constr. rmsd 2.98024e+02 -4.57670e+01 1.87282e-04 DD step 66939999 load imb.: force 26.0% Step Time Lambda 66940000 1338800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04291e+03 1.18503e+04 1.27620e+01 6.48945e+01 -8.90886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44255e+04 -1.50245e+04 -1.23568e+05 3.08520e+04 -9.27157e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 1.22780e+02 1.96033e-04 DD step 66944999 load imb.: force 24.2% Step Time Lambda 66945000 1338900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94153e+03 1.21440e+04 1.50245e+01 6.47623e+01 -8.88490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46195e+04 -1.50446e+04 -1.23348e+05 3.12868e+04 -9.20610e+04 Temperature Pressure (bar) Constr. rmsd 3.06426e+02 5.97654e-01 1.94084e-04 DD step 66949999 load imb.: force 23.0% Step Time Lambda 66950000 1339000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93527e+03 1.19122e+04 1.21813e+01 5.17157e+01 -8.88463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40447e+04 -1.49963e+04 -1.22976e+05 3.07450e+04 -9.22308e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 2.12405e+01 1.99545e-04 DD step 66954999 load imb.: force 20.2% Step Time Lambda 66955000 1339100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26877e+03 1.19148e+04 1.79111e+01 6.03355e+01 -8.94620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.50587e+04 -1.23383e+05 3.02407e+04 -9.31423e+04 Temperature Pressure (bar) Constr. rmsd 2.96181e+02 -3.24276e+01 1.85839e-04 DD step 66959999 load imb.: force 23.8% Step Time Lambda 66960000 1339200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07245e+03 1.18620e+04 1.32233e+01 4.49568e+01 -8.93275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42061e+04 -1.48901e+04 -1.23431e+05 3.05341e+04 -9.28970e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 -1.19737e+01 1.89223e-04 DD step 66964999 load imb.: force 22.6% Step Time Lambda 66965000 1339300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91690e+03 1.19828e+04 7.83240e+00 7.88661e+01 -8.91663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37808e+04 -1.49922e+04 -1.22953e+05 3.06415e+04 -9.23114e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 6.80298e+01 1.93555e-04 DD step 66969999 load imb.: force 25.7% Step Time Lambda 66970000 1339400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22543e+03 1.19207e+04 1.40239e+01 4.52149e+01 -8.91564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40805e+04 -1.50984e+04 -1.23130e+05 3.06891e+04 -9.24409e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 1.74379e+01 2.03538e-04 DD step 66974999 load imb.: force 24.7% Step Time Lambda 66975000 1339500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06624e+03 1.17158e+04 1.63376e+01 3.70715e+01 -8.94131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35980e+04 -1.49224e+04 -1.23098e+05 3.07864e+04 -9.23116e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 7.41812e+00 2.01320e-04 DD step 66979999 load imb.: force 21.8% Step Time Lambda 66980000 1339600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99091e+03 1.19434e+04 2.81724e+01 5.53179e+01 -8.96148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.50852e+04 -1.23713e+05 3.04021e+04 -9.33106e+04 Temperature Pressure (bar) Constr. rmsd 2.97761e+02 -2.49947e+01 1.87485e-04 DD step 66984999 load imb.: force 23.0% Step Time Lambda 66985000 1339700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12843e+03 1.18174e+04 1.05976e+01 6.19362e+01 -8.91175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41875e+04 -1.50453e+04 -1.23332e+05 3.02980e+04 -9.30340e+04 Temperature Pressure (bar) Constr. rmsd 2.96742e+02 4.79893e+01 1.91254e-04 DD step 66989999 load imb.: force 25.4% Step Time Lambda 66990000 1339800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05364e+03 1.18558e+04 2.67032e+01 5.72093e+01 -8.95076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41988e+04 -1.49393e+04 -1.23652e+05 3.10751e+04 -9.25773e+04 Temperature Pressure (bar) Constr. rmsd 3.04353e+02 2.59721e+01 1.95768e-04 DD step 66994999 load imb.: force 24.5% Step Time Lambda 66995000 1339900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94040e+03 1.19922e+04 3.01572e+01 3.30316e+01 -8.93732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42205e+04 -1.50191e+04 -1.23617e+05 3.09941e+04 -9.26230e+04 Temperature Pressure (bar) Constr. rmsd 3.03559e+02 9.81356e+01 1.96026e-04 DD step 66999999 load imb.: force 24.2% Step Time Lambda 67000000 1340000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05250e+03 1.19557e+04 1.74257e+01 4.60005e+01 -8.97650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38131e+04 -1.50307e+04 -1.23537e+05 2.97608e+04 -9.37763e+04 Temperature Pressure (bar) Constr. rmsd 2.91481e+02 1.47082e+01 1.94219e-04 DD step 67004999 load imb.: force 25.8% Step Time Lambda 67005000 1340100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06297e+03 1.19005e+04 1.76677e+01 3.32301e+01 -9.02293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37722e+04 -1.50277e+04 -1.24015e+05 3.03201e+04 -9.36948e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 -2.64623e+01 2.03851e-04 DD step 67009999 load imb.: force 22.3% Step Time Lambda 67010000 1340200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08855e+03 1.18275e+04 2.92323e+01 5.95016e+01 -8.96205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32486e+04 -1.49520e+04 -1.22816e+05 3.03391e+04 -9.24772e+04 Temperature Pressure (bar) Constr. rmsd 2.97144e+02 -4.95131e+01 1.94762e-04 DD step 67014999 load imb.: force 26.1% Step Time Lambda 67015000 1340300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01249e+03 1.18008e+04 1.15246e+01 5.80032e+01 -8.90655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43758e+04 -1.50540e+04 -1.23612e+05 3.06959e+04 -9.29166e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 4.56262e+01 1.90751e-04 DD step 67019999 load imb.: force 21.3% Step Time Lambda 67020000 1340400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09510e+03 1.19302e+04 2.38379e+01 4.53522e+01 -8.98137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45782e+04 -1.52222e+04 -1.24520e+05 3.09201e+04 -9.35995e+04 Temperature Pressure (bar) Constr. rmsd 3.02834e+02 -1.36657e+02 1.96338e-04 DD step 67024999 load imb.: force 24.9% Step Time Lambda 67025000 1340500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11925e+03 1.19137e+04 1.08514e+01 5.47028e+01 -8.90614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39165e+04 -1.51106e+04 -1.22990e+05 3.06333e+04 -9.23566e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 1.00388e+01 1.99080e-04 DD step 67029999 load imb.: force 25.6% Step Time Lambda 67030000 1340600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90998e+03 1.18457e+04 1.28579e+01 5.58982e+01 -8.89966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42386e+04 -1.49754e+04 -1.23386e+05 3.12582e+04 -9.21279e+04 Temperature Pressure (bar) Constr. rmsd 3.06146e+02 3.42363e+01 2.02446e-04 DD step 67034999 load imb.: force 25.0% Step Time Lambda 67035000 1340700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09145e+03 1.18975e+04 1.95132e+01 7.31931e+01 -8.93858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43669e+04 -1.50622e+04 -1.23733e+05 3.08715e+04 -9.28618e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 5.94535e+01 2.04801e-04 DD step 67039999 load imb.: force 24.0% Step Time Lambda 67040000 1340800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89740e+03 1.17940e+04 1.73079e+01 7.21558e+01 -8.89937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40732e+04 -1.48841e+04 -1.23170e+05 3.03279e+04 -9.28422e+04 Temperature Pressure (bar) Constr. rmsd 2.97035e+02 1.23730e+02 1.98483e-04 DD step 67044999 load imb.: force 22.8% Step Time Lambda 67045000 1340900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19028e+03 1.21163e+04 1.71385e+01 7.19185e+01 -8.97334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44140e+04 -1.52542e+04 -1.24006e+05 3.12744e+04 -9.27315e+04 Temperature Pressure (bar) Constr. rmsd 3.06305e+02 1.18759e+00 2.05656e-04 DD step 67049999 load imb.: force 26.9% Step Time Lambda 67050000 1341000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17776e+03 1.20012e+04 8.83827e+00 4.67116e+01 -8.97066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43497e+04 -1.51037e+04 -1.23925e+05 3.01271e+04 -9.37984e+04 Temperature Pressure (bar) Constr. rmsd 2.95068e+02 -1.95529e+01 1.96003e-04 DD step 67054999 load imb.: force 24.7% Step Time Lambda 67055000 1341100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03792e+03 1.19597e+04 1.91002e+01 5.99848e+01 -8.91170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.50675e+04 -1.23061e+05 3.04364e+04 -9.26250e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 6.09447e+01 1.89940e-04 DD step 67059999 load imb.: force 23.6% Step Time Lambda 67060000 1341200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05232e+03 1.18889e+04 1.73383e+01 5.60378e+01 -8.94189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39141e+04 -1.50351e+04 -1.23353e+05 3.08887e+04 -9.24647e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 -4.54396e-01 1.83250e-04 DD step 67064999 load imb.: force 22.4% Step Time Lambda 67065000 1341300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90151e+03 1.18135e+04 1.95657e+01 5.00329e+01 -8.92488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39225e+04 -1.49068e+04 -1.23293e+05 3.08082e+04 -9.24852e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 2.44535e+01 1.96912e-04 DD step 67069999 load imb.: force 24.1% Step Time Lambda 67070000 1341400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94827e+03 1.17810e+04 2.85346e+01 5.97624e+01 -8.93773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38941e+04 -1.50534e+04 -1.23507e+05 3.08316e+04 -9.26757e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 3.07767e+01 1.95182e-04 DD step 67074999 load imb.: force 23.4% Step Time Lambda 67075000 1341500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10001e+03 1.17035e+04 2.62557e+01 7.29405e+01 -8.98174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36407e+04 -1.50251e+04 -1.23581e+05 3.08606e+04 -9.27200e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 -7.55750e+01 2.03501e-04 DD step 67079999 load imb.: force 23.3% Step Time Lambda 67080000 1341600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03052e+03 1.19632e+04 1.41598e+01 6.11129e+01 -8.92836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42384e+04 -1.50531e+04 -1.23506e+05 3.06729e+04 -9.28331e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 3.07111e+01 1.94825e-04 DD step 67084999 load imb.: force 21.8% Step Time Lambda 67085000 1341700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33693e+03 1.18363e+04 1.74669e+01 7.88563e+01 -8.97428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45492e+04 -1.51549e+04 -1.24177e+05 3.08187e+04 -9.33586e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 4.72900e+01 1.99908e-04 DD step 67089999 load imb.: force 20.9% Step Time Lambda 67090000 1341800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24329e+03 1.17909e+04 3.27888e+01 6.19255e+01 -8.94643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35817e+04 -1.50003e+04 -1.22917e+05 3.05017e+04 -9.24157e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 -4.98145e+01 1.99629e-04 DD step 67094999 load imb.: force 22.9% Step Time Lambda 67095000 1341900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99096e+03 1.20246e+04 1.58869e+01 5.80908e+01 -8.92557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43716e+04 -1.51181e+04 -1.23656e+05 3.05805e+04 -9.30754e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 6.21068e+01 2.00361e-04 DD step 67099999 load imb.: force 28.9% Step Time Lambda 67100000 1342000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22520e+03 1.19037e+04 1.79888e+01 4.81190e+01 -8.95274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41013e+04 -1.52150e+04 -1.23649e+05 3.06238e+04 -9.30250e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 9.71893e+00 1.78538e-04 DD step 67104999 load imb.: force 21.9% Step Time Lambda 67105000 1342100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94985e+03 1.15941e+04 2.81849e+01 3.76929e+01 -8.98583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32157e+04 -1.48273e+04 -1.23292e+05 3.04305e+04 -9.28610e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 3.46887e+01 2.05558e-04 DD step 67109999 load imb.: force 27.6% Step Time Lambda 67110000 1342200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09575e+03 1.20523e+04 1.01758e+01 5.41165e+01 -9.01176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40247e+04 -1.51324e+04 -1.24062e+05 3.03703e+04 -9.36920e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 -7.67177e+01 2.02684e-04 DD step 67114999 load imb.: force 22.9% Step Time Lambda 67115000 1342300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12640e+03 1.17844e+04 1.66564e+01 5.21493e+01 -8.93166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40875e+04 -1.49851e+04 -1.23410e+05 3.04543e+04 -9.29553e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 -3.59814e+01 1.92290e-04 DD step 67119999 load imb.: force 28.4% Step Time Lambda 67120000 1342400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01631e+03 1.17737e+04 1.74371e+01 4.52674e+01 -9.00779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41661e+04 -1.50160e+04 -1.24407e+05 3.07554e+04 -9.36520e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 2.02406e+01 2.01414e-04 DD step 67124999 load imb.: force 20.3% Step Time Lambda 67125000 1342500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02414e+03 1.16434e+04 2.09904e+01 4.83152e+01 -8.97845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39025e+04 -1.49180e+04 -1.23868e+05 3.01213e+04 -9.37469e+04 Temperature Pressure (bar) Constr. rmsd 2.95012e+02 5.05292e+01 1.83445e-04 DD step 67129999 load imb.: force 21.7% Step Time Lambda 67130000 1342600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10614e+03 1.19789e+04 8.66770e+00 4.41777e+01 -8.96551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38962e+04 -1.50743e+04 -1.23488e+05 3.06508e+04 -9.28369e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 -2.90793e+01 1.93862e-04 DD step 67134999 load imb.: force 26.1% Step Time Lambda 67135000 1342700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22410e+03 1.19927e+04 1.93168e+01 6.40278e+01 -8.90229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.52048e+04 -1.23623e+05 3.05415e+04 -9.30811e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 3.49349e+00 1.96044e-04 DD step 67139999 load imb.: force 27.2% Step Time Lambda 67140000 1342800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88192e+03 1.18464e+04 1.45464e+01 6.19619e+01 -8.87402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42513e+04 -1.50632e+04 -1.23250e+05 3.11960e+04 -9.20539e+04 Temperature Pressure (bar) Constr. rmsd 3.05537e+02 8.54885e+01 2.01520e-04 DD step 67144999 load imb.: force 24.9% Step Time Lambda 67145000 1342900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87625e+03 1.15590e+04 1.97117e+01 7.60362e+01 -8.92369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36667e+04 -1.48557e+04 -1.23228e+05 3.07506e+04 -9.24776e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 5.03986e+01 2.11053e-04 DD step 67149999 load imb.: force 23.0% Step Time Lambda 67150000 1343000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04552e+03 1.18947e+04 9.91972e+00 6.84881e+01 -8.90424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36852e+04 -1.50667e+04 -1.22776e+05 3.07182e+04 -9.20575e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 -9.22937e+01 1.98878e-04 DD step 67154999 load imb.: force 23.8% Step Time Lambda 67155000 1343100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97003e+03 1.19452e+04 8.71870e+00 4.94856e+01 -8.96237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40699e+04 -1.48822e+04 -1.23602e+05 3.06133e+04 -9.29890e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 -2.49418e+01 2.09921e-04 DD step 67159999 load imb.: force 24.4% Step Time Lambda 67160000 1343200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42947e+03 1.17398e+04 1.08095e+01 6.41418e+01 -8.95429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38200e+04 -1.50826e+04 -1.23201e+05 3.03181e+04 -9.28831e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 -4.16754e+01 1.90694e-04 DD step 67164999 load imb.: force 26.2% Step Time Lambda 67165000 1343300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97581e+03 1.18739e+04 1.64974e+01 6.10896e+01 -8.96898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42092e+04 -1.50176e+04 -1.23989e+05 3.08003e+04 -9.31889e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 3.61617e+01 1.98768e-04 DD step 67169999 load imb.: force 20.8% Step Time Lambda 67170000 1343400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06498e+03 1.19768e+04 1.24818e+01 5.54297e+01 -8.93471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42453e+04 -1.50531e+04 -1.23536e+05 3.08044e+04 -9.27315e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -1.59360e+01 2.07881e-04 DD step 67174999 load imb.: force 33.6% Step Time Lambda 67175000 1343500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95133e+03 1.18635e+04 1.85559e+01 6.79065e+01 -8.96604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32598e+04 -1.49528e+04 -1.22972e+05 3.06050e+04 -9.23666e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 2.11624e+01 2.01286e-04 DD step 67179999 load imb.: force 23.2% Step Time Lambda 67180000 1343600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12630e+03 1.19212e+04 1.40178e+01 4.86256e+01 -8.94274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43201e+04 -1.51363e+04 -1.23774e+05 3.07493e+04 -9.30244e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 -9.04911e+01 2.10342e-04 DD step 67184999 load imb.: force 31.7% Step Time Lambda 67185000 1343700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86933e+03 1.19112e+04 1.86229e+01 5.61086e+01 -8.93350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39315e+04 -1.48844e+04 -1.23296e+05 3.08056e+04 -9.24900e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 -6.42582e+01 2.03994e-04 DD step 67189999 load imb.: force 22.0% Step Time Lambda 67190000 1343800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96993e+03 1.19601e+04 2.12007e+01 6.18821e+01 -8.96528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38059e+04 -1.50884e+04 -1.23534e+05 3.06018e+04 -9.29322e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 -8.09254e+01 1.90096e-04 DD step 67194999 load imb.: force 23.1% Step Time Lambda 67195000 1343900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10025e+03 1.19121e+04 3.57996e+01 7.23932e+01 -8.96177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37643e+04 -1.49353e+04 -1.23197e+05 3.07892e+04 -9.24076e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 1.27406e+01 2.01547e-04 DD step 67199999 load imb.: force 21.1% Step Time Lambda 67200000 1344000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11306e+03 1.20012e+04 1.40170e+01 6.14731e+01 -8.96055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38417e+04 -1.49982e+04 -1.23256e+05 3.08864e+04 -9.23693e+04 Temperature Pressure (bar) Constr. rmsd 3.02505e+02 -8.49411e+00 2.12167e-04 DD step 67204999 load imb.: force 25.2% Step Time Lambda 67205000 1344100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05466e+03 1.21196e+04 2.02036e+01 7.70989e+01 -8.90576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46062e+04 -1.51345e+04 -1.23527e+05 3.04201e+04 -9.31068e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 1.05198e+01 1.90751e-04 DD step 67209999 load imb.: force 23.7% Step Time Lambda 67210000 1344200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00123e+03 1.17911e+04 2.87745e+01 4.51000e+01 -8.90680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36991e+04 -1.49768e+04 -1.22878e+05 3.04610e+04 -9.24167e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -6.46469e+01 1.96872e-04 DD step 67214999 load imb.: force 24.3% Step Time Lambda 67215000 1344300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04847e+03 1.17194e+04 1.67124e+01 4.80816e+01 -8.96473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35479e+04 -1.49217e+04 -1.23284e+05 3.05687e+04 -9.27156e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -5.67694e+01 1.90667e-04 DD step 67219999 load imb.: force 24.6% Step Time Lambda 67220000 1344400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96924e+03 1.18858e+04 1.65198e+01 6.52202e+01 -8.89223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40982e+04 -1.50922e+04 -1.23176e+05 3.05464e+04 -9.26295e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 5.12091e+00 1.87003e-04 DD step 67224999 load imb.: force 21.0% Step Time Lambda 67225000 1344500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93834e+03 1.19227e+04 5.37688e+00 5.48358e+01 -8.90923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43269e+04 -1.51315e+04 -1.23629e+05 3.10436e+04 -9.25858e+04 Temperature Pressure (bar) Constr. rmsd 3.04045e+02 -3.41261e+00 1.98448e-04 Writing checkpoint, step 67228690 at Thu Apr 2 17:52:57 2015 DD step 67229999 load imb.: force 23.3% Step Time Lambda 67230000 1344600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92964e+03 1.18505e+04 2.12120e+01 4.97730e+01 -8.89271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44079e+04 -1.50671e+04 -1.23551e+05 3.07159e+04 -9.28351e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 -3.75582e+00 2.14121e-04 DD step 67234999 load imb.: force 27.1% Step Time Lambda 67235000 1344700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94361e+03 1.20150e+04 1.57810e+01 4.80034e+01 -8.93515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42298e+04 -1.50759e+04 -1.23635e+05 3.06668e+04 -9.29680e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 -7.14976e+01 1.88216e-04 DD step 67239999 load imb.: force 27.2% Step Time Lambda 67240000 1344800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91708e+03 1.18883e+04 1.62346e+01 5.11759e+01 -8.87199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38170e+04 -1.48785e+04 -1.22543e+05 3.04167e+04 -9.21259e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 2.95251e+01 1.95352e-04 DD step 67244999 load imb.: force 25.9% Step Time Lambda 67245000 1344900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25292e+03 1.20707e+04 1.94940e+01 3.87583e+01 -8.93661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38874e+04 -1.52046e+04 -1.23076e+05 3.05785e+04 -9.24978e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 6.83741e+00 1.98888e-04 DD step 67249999 load imb.: force 25.8% Step Time Lambda 67250000 1345000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99861e+03 1.19748e+04 1.03541e+01 5.08406e+01 -8.94490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41399e+04 -1.50333e+04 -1.23588e+05 3.07982e+04 -9.27894e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 7.77939e+01 2.03709e-04 DD step 67254999 load imb.: force 22.8% Step Time Lambda 67255000 1345100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09382e+03 1.20240e+04 6.02657e+00 5.09356e+01 -8.95858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39778e+04 -1.50527e+04 -1.23442e+05 3.08529e+04 -9.25886e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 -2.02431e+01 1.95127e-04 DD step 67259999 load imb.: force 24.0% Step Time Lambda 67260000 1345200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09544e+03 1.18757e+04 1.94134e+01 5.25757e+01 -8.90968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40146e+04 -1.50329e+04 -1.23101e+05 3.09516e+04 -9.21496e+04 Temperature Pressure (bar) Constr. rmsd 3.03143e+02 7.57773e+01 1.92165e-04 DD step 67264999 load imb.: force 23.7% Step Time Lambda 67265000 1345300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05718e+03 1.19649e+04 8.97111e+00 4.72245e+01 -8.91212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39096e+04 -1.49623e+04 -1.22915e+05 3.06167e+04 -9.22983e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 -9.11675e+01 1.95609e-04 DD step 67269999 load imb.: force 27.6% Step Time Lambda 67270000 1345400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00027e+03 1.18894e+04 2.11849e+01 4.77571e+01 -8.97818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34364e+04 -1.50694e+04 -1.23329e+05 3.02852e+04 -9.30439e+04 Temperature Pressure (bar) Constr. rmsd 2.96616e+02 -9.44968e+00 1.97826e-04 DD step 67274999 load imb.: force 21.6% Step Time Lambda 67275000 1345500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95668e+03 1.18454e+04 2.44121e+01 7.29457e+01 -8.93906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38483e+04 -1.48295e+04 -1.23169e+05 3.08708e+04 -9.22981e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 -5.88443e+01 2.03919e-04 DD step 67279999 load imb.: force 24.4% Step Time Lambda 67280000 1345600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10946e+03 1.18861e+04 1.88230e+01 6.15798e+01 -8.94340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42102e+04 -1.49862e+04 -1.23554e+05 3.08645e+04 -9.26899e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 6.58414e+01 1.92526e-04 DD step 67284999 load imb.: force 25.0% Step Time Lambda 67285000 1345700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15094e+03 1.19476e+04 1.72165e+01 4.62952e+01 -8.94053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39460e+04 -1.51670e+04 -1.23356e+05 3.04823e+04 -9.28739e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 3.85439e+01 1.88338e-04 DD step 67289999 load imb.: force 25.0% Step Time Lambda 67290000 1345800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98250e+03 1.18959e+04 2.05745e+01 7.66562e+01 -8.91500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40742e+04 -1.49660e+04 -1.23215e+05 3.06805e+04 -9.25341e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 9.77767e+01 2.03366e-04 DD step 67294999 load imb.: force 23.0% Step Time Lambda 67295000 1345900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20767e+03 1.16724e+04 2.12509e+01 7.13149e+01 -8.98247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36685e+04 -1.48741e+04 -1.23395e+05 3.10959e+04 -9.22987e+04 Temperature Pressure (bar) Constr. rmsd 3.04557e+02 -1.12075e+01 2.08820e-04 DD step 67299999 load imb.: force 28.1% Step Time Lambda 67300000 1346000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10884e+03 1.16920e+04 1.80702e+01 4.43654e+01 -8.93969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37146e+04 -1.48907e+04 -1.23139e+05 3.05916e+04 -9.25473e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 1.05859e+02 2.02065e-04 DD step 67304999 load imb.: force 21.6% Step Time Lambda 67305000 1346100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08462e+03 1.17304e+04 1.99067e+01 6.68610e+01 -8.96407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32904e+04 -1.49533e+04 -1.22983e+05 3.08191e+04 -9.21634e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 7.47708e+01 1.88631e-04 DD step 67309999 load imb.: force 28.4% Step Time Lambda 67310000 1346200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07223e+03 1.19655e+04 2.90157e+01 6.86745e+01 -8.99513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36405e+04 -1.50890e+04 -1.23545e+05 3.05443e+04 -9.30011e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 -8.39846e+01 1.84106e-04 DD step 67314999 load imb.: force 27.4% Step Time Lambda 67315000 1346300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01092e+03 1.19608e+04 1.06912e+01 5.40052e+01 -8.96945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35163e+04 -1.50200e+04 -1.23194e+05 3.06788e+04 -9.25154e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 -6.63956e+01 1.89629e-04 DD step 67319999 load imb.: force 26.7% Step Time Lambda 67320000 1346400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97002e+03 1.17559e+04 1.31514e+01 6.19650e+01 -8.94932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38649e+04 -1.49713e+04 -1.23528e+05 3.11645e+04 -9.23639e+04 Temperature Pressure (bar) Constr. rmsd 3.05228e+02 2.29898e+01 1.99462e-04 DD step 67324999 load imb.: force 31.1% Step Time Lambda 67325000 1346500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96526e+03 1.18702e+04 1.06526e+01 5.78389e+01 -8.91958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37706e+04 -1.49180e+04 -1.22981e+05 3.05739e+04 -9.24067e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -2.34604e+01 1.87779e-04 DD step 67329999 load imb.: force 23.6% Step Time Lambda 67330000 1346600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11598e+03 1.18718e+04 3.35958e+01 5.32961e+01 -8.95951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38189e+04 -1.50666e+04 -1.23406e+05 3.05996e+04 -9.28063e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 2.93435e+01 1.96315e-04 DD step 67334999 load imb.: force 20.4% Step Time Lambda 67335000 1346700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15498e+03 1.16873e+04 1.16795e+01 5.07343e+01 -8.87627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32790e+04 -1.50044e+04 -1.22141e+05 3.08550e+04 -9.12864e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 -4.07720e+01 2.01150e-04 DD step 67339999 load imb.: force 25.5% Step Time Lambda 67340000 1346800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03056e+03 1.18482e+04 1.41490e+01 6.04815e+01 -8.93751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40770e+04 -1.50961e+04 -1.23595e+05 3.04186e+04 -9.31762e+04 Temperature Pressure (bar) Constr. rmsd 2.97923e+02 3.88476e+00 1.93703e-04 DD step 67344999 load imb.: force 26.9% Step Time Lambda 67345000 1346900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09000e+03 1.18580e+04 1.88234e+01 5.62085e+01 -8.93813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37520e+04 -1.49838e+04 -1.23094e+05 3.05351e+04 -9.25590e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 -1.09589e+01 1.97365e-04 DD step 67349999 load imb.: force 26.8% Step Time Lambda 67350000 1347000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90628e+03 1.18828e+04 2.35992e+01 6.75986e+01 -8.89616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42985e+04 -1.50218e+04 -1.23402e+05 3.06376e+04 -9.27640e+04 Temperature Pressure (bar) Constr. rmsd 3.00068e+02 -4.27947e+01 1.89252e-04 DD step 67354999 load imb.: force 29.4% Step Time Lambda 67355000 1347100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86859e+03 1.16719e+04 2.00551e+01 8.10170e+01 -8.95935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38515e+04 -1.49175e+04 -1.23721e+05 3.07616e+04 -9.29593e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 2.28281e+01 2.02747e-04 DD step 67359999 load imb.: force 22.0% Step Time Lambda 67360000 1347200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10153e+03 1.19013e+04 1.52393e+01 6.97305e+01 -8.87766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43364e+04 -1.49839e+04 -1.23009e+05 3.09615e+04 -9.20476e+04 Temperature Pressure (bar) Constr. rmsd 3.03240e+02 -5.22194e+01 2.18172e-04 DD step 67364999 load imb.: force 26.3% Step Time Lambda 67365000 1347300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28288e+03 1.19422e+04 1.63263e+01 7.21518e+01 -8.92866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42670e+04 -1.52238e+04 -1.23464e+05 3.12435e+04 -9.22202e+04 Temperature Pressure (bar) Constr. rmsd 3.06003e+02 7.14333e+01 2.02666e-04 DD step 67369999 load imb.: force 21.9% Step Time Lambda 67370000 1347400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85748e+03 1.20162e+04 1.54941e+01 4.24236e+01 -8.93238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38184e+04 -1.49615e+04 -1.23172e+05 3.00717e+04 -9.31003e+04 Temperature Pressure (bar) Constr. rmsd 2.94526e+02 -7.10971e+01 1.92598e-04 DD step 67374999 load imb.: force 25.1% Step Time Lambda 67375000 1347500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01189e+03 1.17351e+04 2.58566e+01 4.10328e+01 -8.94981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41800e+04 -1.49886e+04 -1.23853e+05 3.07762e+04 -9.30767e+04 Temperature Pressure (bar) Constr. rmsd 3.01426e+02 1.63354e+01 1.95212e-04 DD step 67379999 load imb.: force 27.4% Step Time Lambda 67380000 1347600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88301e+03 1.17431e+04 1.88662e+01 6.09063e+01 -8.94760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37792e+04 -1.49696e+04 -1.23519e+05 3.00319e+04 -9.34871e+04 Temperature Pressure (bar) Constr. rmsd 2.94135e+02 -3.32311e+01 1.96856e-04 DD step 67384999 load imb.: force 23.3% Step Time Lambda 67385000 1347700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94127e+03 1.19021e+04 1.34227e+01 5.18044e+01 -8.90678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.50952e+04 -1.23518e+05 3.07211e+04 -9.27966e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 -1.65326e+01 2.00533e-04 DD step 67389999 load imb.: force 26.9% Step Time Lambda 67390000 1347800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08344e+03 1.19124e+04 1.38603e+01 7.26295e+01 -8.92967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42710e+04 -1.51723e+04 -1.23658e+05 3.05358e+04 -9.31219e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 1.87833e+01 1.89385e-04 DD step 67394999 load imb.: force 34.2% Step Time Lambda 67395000 1347900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20893e+03 1.18823e+04 1.83122e+01 7.68207e+01 -8.93570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37595e+04 -1.51286e+04 -1.23059e+05 3.08102e+04 -9.22486e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 5.58457e+01 2.03413e-04 DD step 67399999 load imb.: force 21.8% Step Time Lambda 67400000 1348000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94666e+03 1.18112e+04 1.19685e+01 5.15091e+01 -8.94867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38030e+04 -1.50351e+04 -1.23503e+05 3.06128e+04 -9.28907e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 -5.39613e+01 1.93480e-04 DD step 67404999 load imb.: force 24.3% Step Time Lambda 67405000 1348100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92433e+03 1.19136e+04 1.68425e+01 5.88434e+01 -8.99960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37883e+04 -1.50579e+04 -1.23929e+05 3.10682e+04 -9.28604e+04 Temperature Pressure (bar) Constr. rmsd 3.04286e+02 4.45023e+00 2.06134e-04 DD step 67409999 load imb.: force 28.5% Step Time Lambda 67410000 1348200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97834e+03 1.18006e+04 8.55002e+00 6.09531e+01 -8.87751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37745e+04 -1.49041e+04 -1.22605e+05 3.05464e+04 -9.20589e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 7.84566e+01 1.90564e-04 DD step 67414999 load imb.: force 20.3% Step Time Lambda 67415000 1348300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94632e+03 1.19024e+04 2.37998e+01 4.66461e+01 -8.93794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40847e+04 -1.50080e+04 -1.23553e+05 3.10954e+04 -9.24574e+04 Temperature Pressure (bar) Constr. rmsd 3.04552e+02 -2.17501e+01 1.92787e-04 DD step 67419999 load imb.: force 23.9% Step Time Lambda 67420000 1348400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23178e+03 1.17937e+04 1.44036e+01 6.63332e+01 -8.94703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39398e+04 -1.50113e+04 -1.23315e+05 3.05569e+04 -9.27583e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 1.26693e+01 1.90873e-04 DD step 67424999 load imb.: force 22.0% Step Time Lambda 67425000 1348500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08217e+03 1.18433e+04 1.45655e+01 7.84649e+01 -8.95613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37282e+04 -1.49320e+04 -1.23203e+05 3.07079e+04 -9.24950e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 6.40445e+01 1.99217e-04 DD step 67429999 load imb.: force 23.5% Step Time Lambda 67430000 1348600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76110e+03 1.18768e+04 1.73027e+01 7.48844e+01 -8.94290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40761e+04 -1.50273e+04 -1.23802e+05 3.07362e+04 -9.30662e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 -1.68740e+01 1.87448e-04 DD step 67434999 load imb.: force 20.8% Step Time Lambda 67435000 1348700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20013e+03 1.18460e+04 1.54769e+01 8.20959e+01 -8.97061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39186e+04 -1.50077e+04 -1.23489e+05 3.11091e+04 -9.23796e+04 Temperature Pressure (bar) Constr. rmsd 3.04685e+02 2.86010e+01 2.08494e-04 DD step 67439999 load imb.: force 31.8% Step Time Lambda 67440000 1348800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99606e+03 1.16697e+04 1.68704e+01 7.94977e+01 -8.95815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38843e+04 -1.49538e+04 -1.23657e+05 3.07825e+04 -9.28749e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 2.38223e+01 1.98776e-04 DD step 67444999 load imb.: force 23.6% Step Time Lambda 67445000 1348900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05103e+03 1.19248e+04 2.00887e+01 9.27307e+01 -8.94318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39259e+04 -1.50722e+04 -1.23341e+05 3.05865e+04 -9.27548e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 2.22787e+01 1.98402e-04 DD step 67449999 load imb.: force 21.2% Step Time Lambda 67450000 1349000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05568e+03 1.19579e+04 1.94431e+01 7.88353e+01 -8.92081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40611e+04 -1.50676e+04 -1.23225e+05 3.06209e+04 -9.26041e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -5.40200e+01 2.22419e-04 DD step 67454999 load imb.: force 25.3% Step Time Lambda 67455000 1349100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94515e+03 1.18960e+04 2.14370e+01 6.81432e+01 -8.92314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38755e+04 -1.50245e+04 -1.23201e+05 3.09750e+04 -9.22256e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 -5.17312e+01 1.98772e-04 DD step 67459999 load imb.: force 23.1% Step Time Lambda 67460000 1349200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17349e+03 1.18289e+04 2.36950e+01 6.92732e+01 -8.95639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39733e+04 -1.50100e+04 -1.23452e+05 3.12545e+04 -9.21974e+04 Temperature Pressure (bar) Constr. rmsd 3.06110e+02 3.50518e+01 1.93239e-04 DD step 67464999 load imb.: force 21.0% Step Time Lambda 67465000 1349300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16585e+03 1.18994e+04 1.14661e+01 6.97904e+01 -8.96779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40073e+04 -1.50892e+04 -1.23628e+05 3.05562e+04 -9.30717e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 -7.70662e+01 1.96386e-04 DD step 67469999 load imb.: force 24.2% Step Time Lambda 67470000 1349400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13789e+03 1.18103e+04 1.15644e+01 7.21886e+01 -8.99683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36822e+04 -1.50564e+04 -1.23675e+05 3.05054e+04 -9.31695e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -4.70206e+01 2.01560e-04 DD step 67474999 load imb.: force 24.1% Step Time Lambda 67475000 1349500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08456e+03 1.20032e+04 2.50460e+01 6.75903e+01 -8.93106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43977e+04 -1.50736e+04 -1.23602e+05 3.07770e+04 -9.28246e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 6.51706e+01 1.95280e-04 DD step 67479999 load imb.: force 20.4% Step Time Lambda 67480000 1349600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05649e+03 1.16856e+04 2.39481e+01 5.26171e+01 -8.92402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36851e+04 -1.50303e+04 -1.23137e+05 3.09774e+04 -9.21595e+04 Temperature Pressure (bar) Constr. rmsd 3.03396e+02 -1.27556e+01 1.94343e-04 DD step 67484999 load imb.: force 30.2% Step Time Lambda 67485000 1349700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12631e+03 1.20289e+04 1.83103e+01 5.21365e+01 -8.91501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47437e+04 -1.50246e+04 -1.23693e+05 3.09234e+04 -9.27694e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 9.22138e+01 2.07367e-04 DD step 67489999 load imb.: force 26.8% Step Time Lambda 67490000 1349800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11396e+03 1.19138e+04 1.64822e+01 7.44063e+01 -8.95340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40117e+04 -1.49879e+04 -1.23415e+05 3.06160e+04 -9.27990e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -1.74695e+01 2.00219e-04 DD step 67494999 load imb.: force 20.9% Step Time Lambda 67495000 1349900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01354e+03 1.16671e+04 1.81961e+01 9.27892e+01 -8.94347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38894e+04 -1.49564e+04 -1.23489e+05 3.05536e+04 -9.29352e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 4.86935e+01 1.90019e-04 DD step 67499999 load imb.: force 23.8% Step Time Lambda 67500000 1350000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07346e+03 1.18702e+04 1.34648e+01 4.73946e+01 -8.99340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35387e+04 -1.50423e+04 -1.23510e+05 3.06760e+04 -9.28345e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 -4.79576e+01 1.98478e-04 DD step 67504999 load imb.: force 24.9% Step Time Lambda 67505000 1350100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95570e+03 1.19135e+04 3.31319e+01 7.00204e+01 -8.92677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41892e+04 -1.50642e+04 -1.23549e+05 3.06401e+04 -9.29086e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 2.37700e+01 1.94689e-04 DD step 67509999 load imb.: force 21.1% Step Time Lambda 67510000 1350200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05157e+03 1.17132e+04 1.05102e+01 4.71173e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35619e+04 -1.48712e+04 -1.22962e+05 3.06932e+04 -9.22689e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 -5.34928e+01 2.09666e-04 DD step 67514999 load imb.: force 24.3% Step Time Lambda 67515000 1350300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14136e+03 1.17531e+04 1.65596e+01 3.64686e+01 -8.96197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35006e+04 -1.49175e+04 -1.23090e+05 3.09421e+04 -9.21481e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 2.47416e+01 2.00006e-04 DD step 67519999 load imb.: force 21.5% Step Time Lambda 67520000 1350400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08843e+03 1.19632e+04 1.58702e+01 6.83741e+01 -8.96868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40847e+04 -1.50846e+04 -1.23720e+05 3.00974e+04 -9.36228e+04 Temperature Pressure (bar) Constr. rmsd 2.94777e+02 -3.82364e+01 1.83230e-04 DD step 67524999 load imb.: force 23.1% Step Time Lambda 67525000 1350500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01632e+03 1.17045e+04 9.49504e+00 5.41227e+01 -8.93941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36979e+04 -1.49210e+04 -1.23229e+05 3.07987e+04 -9.24299e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -8.48902e+01 2.01121e-04 DD step 67529999 load imb.: force 27.4% Step Time Lambda 67530000 1350600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10007e+03 1.19576e+04 1.81988e+01 7.95155e+01 -9.00532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38043e+04 -1.50563e+04 -1.23758e+05 3.04523e+04 -9.33061e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 -3.26223e+01 1.85971e-04 DD step 67534999 load imb.: force 23.5% Step Time Lambda 67535000 1350700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98480e+03 1.18044e+04 2.47067e+01 5.52000e+01 -8.91612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41807e+04 -1.49796e+04 -1.23452e+05 3.06619e+04 -9.27905e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 -2.38291e+01 1.96904e-04 DD step 67539999 load imb.: force 27.8% Step Time Lambda 67540000 1350800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91861e+03 1.20322e+04 1.53172e+01 4.75632e+01 -8.94933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40438e+04 -1.50356e+04 -1.23559e+05 3.13390e+04 -9.22200e+04 Temperature Pressure (bar) Constr. rmsd 3.06938e+02 4.05836e+01 1.95759e-04 DD step 67544999 load imb.: force 24.6% Step Time Lambda 67545000 1350900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09685e+03 1.19346e+04 1.09628e+01 5.95406e+01 -8.98835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36597e+04 -1.50400e+04 -1.23481e+05 3.06898e+04 -9.27915e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 6.84121e+01 1.97518e-04 DD step 67549999 load imb.: force 27.0% Step Time Lambda 67550000 1351000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01751e+03 1.19688e+04 2.70841e+01 6.49102e+01 -8.93709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.51533e+04 -1.24219e+05 3.06380e+04 -9.35814e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 1.63274e+01 1.88936e-04 DD step 67554999 load imb.: force 23.1% Step Time Lambda 67555000 1351100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07830e+03 1.17800e+04 2.08442e+01 5.45057e+01 -8.92065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43217e+04 -1.49524e+04 -1.23547e+05 3.08594e+04 -9.26875e+04 Temperature Pressure (bar) Constr. rmsd 3.02241e+02 5.98909e+01 1.97847e-04 DD step 67559999 load imb.: force 33.9% Step Time Lambda 67560000 1351200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07940e+03 1.19203e+04 2.32337e+01 4.12938e+01 -8.91686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40777e+04 -1.49700e+04 -1.23152e+05 3.00932e+04 -9.30590e+04 Temperature Pressure (bar) Constr. rmsd 2.94736e+02 -1.23708e+02 1.88640e-04 DD step 67564999 load imb.: force 32.1% Step Time Lambda 67565000 1351300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25902e+03 1.16929e+04 7.48362e+00 6.26943e+01 -8.89149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40860e+04 -1.51415e+04 -1.23120e+05 3.02201e+04 -9.29002e+04 Temperature Pressure (bar) Constr. rmsd 2.95979e+02 -1.73655e+01 1.86136e-04 DD step 67569999 load imb.: force 25.1% Step Time Lambda 67570000 1351400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07483e+03 1.19533e+04 1.18808e+01 6.69397e+01 -8.88154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36311e+04 -1.51085e+04 -1.22448e+05 3.04855e+04 -9.19625e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 -7.78378e+01 1.95561e-04 DD step 67574999 load imb.: force 33.1% Step Time Lambda 67575000 1351500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30432e+03 1.17435e+04 1.51513e+01 6.91375e+01 -8.94549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43424e+04 -1.50042e+04 -1.23669e+05 3.10156e+04 -9.26537e+04 Temperature Pressure (bar) Constr. rmsd 3.03770e+02 5.82735e+01 2.06635e-04 DD step 67579999 load imb.: force 26.5% Step Time Lambda 67580000 1351600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20581e+03 1.18217e+04 2.08742e+01 7.03009e+01 -8.88870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36303e+04 -1.50858e+04 -1.22484e+05 3.05655e+04 -9.19188e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 8.19090e+01 1.88295e-04 DD step 67584999 load imb.: force 20.3% Step Time Lambda 67585000 1351700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11808e+03 1.20943e+04 1.55148e+01 6.78780e+01 -8.98682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36619e+04 -1.51024e+04 -1.23337e+05 3.06051e+04 -9.27316e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 2.77845e+01 2.02859e-04 DD step 67589999 load imb.: force 22.3% Step Time Lambda 67590000 1351800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94687e+03 1.21230e+04 1.66536e+01 5.36261e+01 -8.88205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42560e+04 -1.50789e+04 -1.23015e+05 3.02619e+04 -9.27534e+04 Temperature Pressure (bar) Constr. rmsd 2.96388e+02 -1.05820e+02 1.97480e-04 DD step 67594999 load imb.: force 20.7% Step Time Lambda 67595000 1351900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06712e+03 1.17480e+04 2.55801e+01 5.96159e+01 -8.95306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40025e+04 -1.49123e+04 -1.23545e+05 3.04469e+04 -9.30983e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 -2.26179e+01 2.05938e-04 DD step 67599999 load imb.: force 29.4% Step Time Lambda 67600000 1352000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08178e+03 1.18060e+04 2.36998e+01 6.98278e+01 -8.91510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.50617e+04 -1.23185e+05 3.06863e+04 -9.24987e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -3.11490e+01 2.03588e-04 DD step 67604999 load imb.: force 25.2% Step Time Lambda 67605000 1352100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98848e+03 1.19626e+04 1.48496e+01 7.43228e+01 -8.97693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33522e+04 -1.50433e+04 -1.23124e+05 3.01710e+04 -9.29535e+04 Temperature Pressure (bar) Constr. rmsd 2.95498e+02 -9.14779e+01 1.96863e-04 DD step 67609999 load imb.: force 22.9% Step Time Lambda 67610000 1352200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20114e+03 1.19924e+04 1.74347e+01 6.67059e+01 -8.92759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.51833e+04 -1.23706e+05 3.02658e+04 -9.34402e+04 Temperature Pressure (bar) Constr. rmsd 2.96426e+02 5.84851e+01 1.89305e-04 DD step 67614999 load imb.: force 27.9% Step Time Lambda 67615000 1352300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04332e+03 1.17340e+04 2.60969e+01 6.69233e+01 -8.96648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37841e+04 -1.51169e+04 -1.23695e+05 3.03297e+04 -9.33658e+04 Temperature Pressure (bar) Constr. rmsd 2.97052e+02 2.92821e+01 2.00904e-04 DD step 67619999 load imb.: force 21.5% Step Time Lambda 67620000 1352400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09966e+03 1.18363e+04 2.69025e+01 3.20242e+01 -8.98403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38402e+04 -1.50464e+04 -1.23732e+05 2.98867e+04 -9.38452e+04 Temperature Pressure (bar) Constr. rmsd 2.92714e+02 -4.07015e+01 1.93197e-04 DD step 67624999 load imb.: force 30.4% Step Time Lambda 67625000 1352500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02087e+03 1.21522e+04 2.39824e+01 7.97667e+01 -8.92564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41319e+04 -1.52445e+04 -1.23356e+05 3.08908e+04 -9.24652e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 4.54225e+01 2.10378e-04 DD step 67629999 load imb.: force 27.2% Step Time Lambda 67630000 1352600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15581e+03 1.18239e+04 1.19717e+01 6.62790e+01 -8.95527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42220e+04 -1.51348e+04 -1.23852e+05 3.08460e+04 -9.30055e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 1.28552e+02 1.97499e-04 DD step 67634999 load imb.: force 21.2% Step Time Lambda 67635000 1352700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90021e+03 1.16927e+04 1.39297e+01 5.16202e+01 -8.92853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40600e+04 -1.50909e+04 -1.23778e+05 3.06903e+04 -9.30874e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 -4.14826e+01 1.86482e-04 DD step 67639999 load imb.: force 31.1% Step Time Lambda 67640000 1352800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03107e+03 1.17271e+04 9.23119e+00 4.59919e+01 -8.88893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37387e+04 -1.49912e+04 -1.22806e+05 3.02704e+04 -9.25354e+04 Temperature Pressure (bar) Constr. rmsd 2.96472e+02 -2.55700e+01 1.93604e-04 DD step 67644999 load imb.: force 27.1% Step Time Lambda 67645000 1352900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09641e+03 1.19958e+04 9.77498e+00 9.06132e+01 -8.90540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41438e+04 -1.51834e+04 -1.23189e+05 3.07283e+04 -9.24603e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 2.47894e+01 2.02134e-04 DD step 67649999 load imb.: force 20.5% Step Time Lambda 67650000 1353000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97898e+03 1.19877e+04 1.04674e+01 5.62199e+01 -8.92395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38851e+04 -1.51462e+04 -1.23237e+05 3.02646e+04 -9.29728e+04 Temperature Pressure (bar) Constr. rmsd 2.96414e+02 -3.50277e+01 1.97675e-04 DD step 67654999 load imb.: force 19.7% Step Time Lambda 67655000 1353100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18625e+03 1.18608e+04 1.49782e+01 3.96800e+01 -8.91866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41184e+04 -1.48865e+04 -1.23090e+05 3.05021e+04 -9.25877e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 4.29294e+01 2.01597e-04 DD step 67659999 load imb.: force 21.0% Step Time Lambda 67660000 1353200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09816e+03 1.19426e+04 1.40498e+01 8.00849e+01 -8.97841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41410e+04 -1.50702e+04 -1.23860e+05 3.11393e+04 -9.27212e+04 Temperature Pressure (bar) Constr. rmsd 3.04981e+02 6.62386e+01 2.04345e-04 DD step 67664999 load imb.: force 22.9% Step Time Lambda 67665000 1353300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98247e+03 1.19015e+04 1.89978e+01 5.37748e+01 -8.89110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44106e+04 -1.50649e+04 -1.23430e+05 3.07482e+04 -9.26815e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 6.98787e+01 2.00626e-04 DD step 67669999 load imb.: force 21.8% Step Time Lambda 67670000 1353400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12761e+03 1.16325e+04 5.87287e+00 6.27064e+01 -8.90093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36786e+04 -1.48612e+04 -1.22720e+05 3.06209e+04 -9.20994e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -6.04982e+01 2.01192e-04 DD step 67674999 load imb.: force 22.4% Step Time Lambda 67675000 1353500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00799e+03 1.15866e+04 2.81593e+01 5.45506e+01 -8.95409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34085e+04 -1.48142e+04 -1.23086e+05 3.07661e+04 -9.23202e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 4.62905e+01 2.12322e-04 DD step 67679999 load imb.: force 28.4% Step Time Lambda 67680000 1353600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42186e+03 1.16986e+04 2.20609e+01 4.90183e+01 -8.96489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33460e+04 -1.50376e+04 -1.22841e+05 3.05052e+04 -9.23358e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 8.48402e+01 1.96454e-04 Writing checkpoint, step 67683380 at Thu Apr 2 18:07:57 2015 DD step 67684999 load imb.: force 25.7% Step Time Lambda 67685000 1353700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07253e+03 1.20838e+04 1.05610e+01 5.47952e+01 -8.95441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39730e+04 -1.51361e+04 -1.23432e+05 3.06557e+04 -9.27758e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 -2.29697e+00 1.93736e-04 DD step 67689999 load imb.: force 21.7% Step Time Lambda 67690000 1353800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97790e+03 1.17052e+04 1.01579e+01 6.15578e+01 -8.97230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32838e+04 -1.49273e+04 -1.23179e+05 3.05597e+04 -9.26196e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -7.05458e+01 2.04614e-04 DD step 67694999 load imb.: force 23.5% Step Time Lambda 67695000 1353900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95574e+03 1.20266e+04 1.38729e+01 5.53635e+01 -8.90005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43014e+04 -1.50507e+04 -1.23301e+05 3.03411e+04 -9.29600e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 6.89357e+01 1.88857e-04 DD step 67699999 load imb.: force 29.2% Step Time Lambda 67700000 1354000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07524e+03 1.18305e+04 1.39655e+01 5.01970e+01 -8.90810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38710e+04 -1.49565e+04 -1.22939e+05 3.08584e+04 -9.20802e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 -3.56688e+01 1.95050e-04 DD step 67704999 load imb.: force 28.1% Step Time Lambda 67705000 1354100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90683e+03 1.19687e+04 1.90269e+01 6.15005e+01 -8.86469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35848e+04 -1.49877e+04 -1.22263e+05 3.02597e+04 -9.20037e+04 Temperature Pressure (bar) Constr. rmsd 2.96366e+02 -1.97518e+01 1.91246e-04 DD step 67709999 load imb.: force 24.6% Step Time Lambda 67710000 1354200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02551e+03 1.17546e+04 5.84306e+00 5.33682e+01 -8.93114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34011e+04 -1.49207e+04 -1.22794e+05 3.03021e+04 -9.24918e+04 Temperature Pressure (bar) Constr. rmsd 2.96782e+02 3.15490e+01 2.02008e-04 DD step 67714999 load imb.: force 29.5% Step Time Lambda 67715000 1354300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15628e+03 1.21352e+04 2.17775e+01 7.10639e+01 -8.93089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40497e+04 -1.51716e+04 -1.23146e+05 3.02270e+04 -9.29188e+04 Temperature Pressure (bar) Constr. rmsd 2.96047e+02 1.22281e+01 1.93133e-04 DD step 67719999 load imb.: force 23.7% Step Time Lambda 67720000 1354400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06564e+03 1.18318e+04 1.76152e+01 4.00392e+01 -8.94679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37718e+04 -1.50283e+04 -1.23313e+05 3.05393e+04 -9.27737e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 -1.64357e+01 2.10016e-04 DD step 67724999 load imb.: force 22.3% Step Time Lambda 67725000 1354500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23790e+03 1.20565e+04 1.57135e+01 6.93209e+01 -8.93621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40546e+04 -1.51171e+04 -1.23154e+05 3.04812e+04 -9.26732e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 2.38400e+01 1.95639e-04 DD step 67729999 load imb.: force 27.8% Step Time Lambda 67730000 1354600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03053e+03 1.17865e+04 2.20333e+01 6.66737e+01 -8.92791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36206e+04 -1.48989e+04 -1.22893e+05 3.08231e+04 -9.20697e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 -4.95627e+01 1.85870e-04 DD step 67734999 load imb.: force 27.5% Step Time Lambda 67735000 1354700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10444e+03 1.19947e+04 2.32535e+01 8.39315e+01 -8.94250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37923e+04 -1.50797e+04 -1.23091e+05 3.08485e+04 -9.22422e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 1.71233e+01 1.98545e-04 DD step 67739999 load imb.: force 23.9% Step Time Lambda 67740000 1354800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12527e+03 1.17465e+04 2.04713e+01 8.70261e+01 -8.91036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39868e+04 -1.49722e+04 -1.23083e+05 3.05204e+04 -9.25629e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 -6.00072e+01 1.93204e-04 DD step 67744999 load imb.: force 23.4% Step Time Lambda 67745000 1354900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21525e+03 1.21211e+04 1.79957e+01 5.61033e+01 -8.91601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38442e+04 -1.51839e+04 -1.22778e+05 3.05859e+04 -9.21918e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -2.66362e+00 2.00259e-04 DD step 67749999 load imb.: force 21.7% Step Time Lambda 67750000 1355000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96036e+03 1.18688e+04 3.06439e+01 7.55130e+01 -8.87117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41086e+04 -1.49620e+04 -1.22847e+05 3.01127e+04 -9.27343e+04 Temperature Pressure (bar) Constr. rmsd 2.94927e+02 6.21513e+00 1.96155e-04 DD step 67754999 load imb.: force 25.0% Step Time Lambda 67755000 1355100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21728e+03 1.21701e+04 1.99599e+01 6.14612e+01 -8.93516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46762e+04 -1.51997e+04 -1.23759e+05 3.01535e+04 -9.36051e+04 Temperature Pressure (bar) Constr. rmsd 2.95327e+02 3.38012e+01 1.92733e-04 DD step 67759999 load imb.: force 26.1% Step Time Lambda 67760000 1355200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97822e+03 1.18337e+04 1.00960e+01 7.14840e+01 -8.89398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40768e+04 -1.50142e+04 -1.23137e+05 3.05395e+04 -9.25978e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 3.65769e+00 1.95848e-04 DD step 67764999 load imb.: force 24.1% Step Time Lambda 67765000 1355300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00958e+03 1.18048e+04 8.14351e+00 7.53943e+01 -8.93637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36981e+04 -1.49043e+04 -1.23068e+05 3.08454e+04 -9.22228e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 -1.39432e+01 2.03581e-04 DD step 67769999 load imb.: force 23.6% Step Time Lambda 67770000 1355400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31492e+03 1.20152e+04 1.40628e+01 6.11730e+01 -8.92010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41707e+04 -1.51477e+04 -1.23114e+05 3.05575e+04 -9.25565e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 6.76028e+00 2.11235e-04 DD step 67774999 load imb.: force 23.5% Step Time Lambda 67775000 1355500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84970e+03 1.21752e+04 1.69271e+01 5.86480e+01 -8.93995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40039e+04 -1.50325e+04 -1.23335e+05 3.11748e+04 -9.21606e+04 Temperature Pressure (bar) Constr. rmsd 3.05329e+02 -2.13029e+01 1.87798e-04 DD step 67779999 load imb.: force 22.5% Step Time Lambda 67780000 1355600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13882e+03 1.20761e+04 1.42769e+01 5.90390e+01 -8.97043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42287e+04 -1.50377e+04 -1.23682e+05 3.08846e+04 -9.27979e+04 Temperature Pressure (bar) Constr. rmsd 3.02487e+02 -2.67501e+01 2.00165e-04 DD step 67784999 load imb.: force 23.8% Step Time Lambda 67785000 1355700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91223e+03 1.20848e+04 9.20326e+00 6.76662e+01 -8.86101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43962e+04 -1.49984e+04 -1.22931e+05 3.06020e+04 -9.23287e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 6.77649e+00 2.10404e-04 DD step 67789999 load imb.: force 22.2% Step Time Lambda 67790000 1355800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10047e+03 1.19199e+04 1.04184e+01 5.64112e+01 -8.85280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40471e+04 -1.50037e+04 -1.22492e+05 3.02362e+04 -9.22555e+04 Temperature Pressure (bar) Constr. rmsd 2.96137e+02 3.16826e+01 1.91987e-04 DD step 67794999 load imb.: force 24.6% Step Time Lambda 67795000 1355900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00604e+03 1.18193e+04 1.28600e+01 6.08955e+01 -8.92661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35388e+04 -1.48231e+04 -1.22729e+05 3.04057e+04 -9.23231e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 -1.03219e+01 1.95821e-04 DD step 67799999 load imb.: force 23.1% Step Time Lambda 67800000 1356000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11777e+03 1.18021e+04 1.39169e+01 5.98503e+01 -8.93063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32698e+04 -1.49423e+04 -1.22525e+05 3.13222e+04 -9.12027e+04 Temperature Pressure (bar) Constr. rmsd 3.06773e+02 6.26473e+01 1.91819e-04 DD step 67804999 load imb.: force 27.7% Step Time Lambda 67805000 1356100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13230e+03 1.20626e+04 1.87591e+01 6.02235e+01 -8.92350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46197e+04 -1.51880e+04 -1.23769e+05 3.07844e+04 -9.29844e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 1.02427e+02 2.06902e-04 DD step 67809999 load imb.: force 24.2% Step Time Lambda 67810000 1356200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97862e+03 1.19799e+04 2.68691e+01 5.85870e+01 -8.95241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39913e+04 -1.50188e+04 -1.23490e+05 3.08040e+04 -9.26863e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 -1.91918e+01 1.97737e-04 DD step 67814999 load imb.: force 23.3% Step Time Lambda 67815000 1356300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04282e+03 1.19513e+04 2.66777e+01 3.57755e+01 -8.86021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39092e+04 -1.50446e+04 -1.22499e+05 3.04680e+04 -9.20313e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 4.89739e+01 2.02530e-04 DD step 67819999 load imb.: force 22.1% Step Time Lambda 67820000 1356400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11376e+03 1.20005e+04 1.16380e+01 5.34541e+01 -8.92904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44245e+04 -1.50429e+04 -1.23578e+05 3.07293e+04 -9.28492e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 2.64263e+01 2.08314e-04 DD step 67824999 load imb.: force 20.5% Step Time Lambda 67825000 1356500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32618e+03 1.17691e+04 1.08446e+01 6.84805e+01 -8.90110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45379e+04 -1.50218e+04 -1.23396e+05 3.10239e+04 -9.23722e+04 Temperature Pressure (bar) Constr. rmsd 3.03851e+02 3.92733e+01 2.05303e-04 DD step 67829999 load imb.: force 24.7% Step Time Lambda 67830000 1356600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04472e+03 1.16941e+04 1.40117e+01 6.50581e+01 -8.96463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38379e+04 -1.49113e+04 -1.23578e+05 3.13297e+04 -9.22480e+04 Temperature Pressure (bar) Constr. rmsd 3.06847e+02 -2.31208e+01 2.03382e-04 DD step 67834999 load imb.: force 31.1% Step Time Lambda 67835000 1356700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24615e+03 1.21357e+04 8.48909e+00 3.14763e+01 -8.92963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43357e+04 -1.52754e+04 -1.23486e+05 3.10830e+04 -9.24027e+04 Temperature Pressure (bar) Constr. rmsd 3.04430e+02 -2.83933e+01 1.95001e-04 DD step 67839999 load imb.: force 29.1% Step Time Lambda 67840000 1356800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14320e+03 1.20096e+04 1.16391e+01 6.53644e+01 -8.91405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43414e+04 -1.51138e+04 -1.23366e+05 3.10695e+04 -9.22964e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 3.08825e+01 1.98089e-04 DD step 67844999 load imb.: force 24.6% Step Time Lambda 67845000 1356900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97234e+03 1.20051e+04 2.45483e+01 7.47854e+01 -8.94124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43747e+04 -1.49260e+04 -1.23636e+05 3.06163e+04 -9.30201e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 2.24776e+01 1.87913e-04 DD step 67849999 load imb.: force 30.5% Step Time Lambda 67850000 1357000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08300e+03 1.18773e+04 2.36100e+01 8.53172e+01 -8.89431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42552e+04 -1.50394e+04 -1.23169e+05 3.08081e+04 -9.23604e+04 Temperature Pressure (bar) Constr. rmsd 3.01738e+02 5.65263e+01 2.02443e-04 DD step 67854999 load imb.: force 30.1% Step Time Lambda 67855000 1357100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05105e+03 1.19186e+04 1.16443e+01 8.83346e+01 -8.93084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41972e+04 -1.49396e+04 -1.23376e+05 3.02554e+04 -9.31203e+04 Temperature Pressure (bar) Constr. rmsd 2.96324e+02 2.37429e+01 2.05576e-04 DD step 67859999 load imb.: force 19.6% Step Time Lambda 67860000 1357200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93476e+03 1.18823e+04 1.47141e+01 7.39746e+01 -8.84713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43907e+04 -1.49240e+04 -1.22880e+05 3.04267e+04 -9.24535e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 4.55537e+01 1.87994e-04 DD step 67864999 load imb.: force 22.5% Step Time Lambda 67865000 1357300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11102e+03 1.20186e+04 8.95971e+00 8.02824e+01 -8.92637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35338e+04 -1.50690e+04 -1.22648e+05 3.06886e+04 -9.19590e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 -3.95010e+01 1.98474e-04 DD step 67869999 load imb.: force 19.9% Step Time Lambda 67870000 1357400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92821e+03 1.20405e+04 2.05343e+01 4.79100e+01 -8.96976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42022e+04 -1.50737e+04 -1.23936e+05 3.00387e+04 -9.38976e+04 Temperature Pressure (bar) Constr. rmsd 2.94203e+02 -1.37470e+02 1.95151e-04 DD step 67874999 load imb.: force 25.1% Step Time Lambda 67875000 1357500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82570e+03 1.19728e+04 8.17089e+00 5.48398e+01 -8.89163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44090e+04 -1.50576e+04 -1.23521e+05 3.05744e+04 -9.29470e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 1.01081e+01 2.00710e-04 DD step 67879999 load imb.: force 20.9% Step Time Lambda 67880000 1357600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79496e+03 1.18365e+04 1.16049e+01 5.21639e+01 -8.94397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39445e+04 -1.49336e+04 -1.23623e+05 3.05012e+04 -9.31214e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 -3.01132e+01 2.01267e-04 DD step 67884999 load imb.: force 21.4% Step Time Lambda 67885000 1357700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98926e+03 1.21405e+04 1.12762e+01 5.34455e+01 -8.93343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45548e+04 -1.52149e+04 -1.23909e+05 3.02612e+04 -9.36483e+04 Temperature Pressure (bar) Constr. rmsd 2.96381e+02 -5.14898e+01 1.97187e-04 DD step 67889999 load imb.: force 23.8% Step Time Lambda 67890000 1357800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05654e+03 1.19164e+04 6.77306e+00 7.54890e+01 -8.98060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42069e+04 -1.49105e+04 -1.23868e+05 3.08182e+04 -9.30500e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 4.46126e+01 2.07082e-04 DD step 67894999 load imb.: force 24.6% Step Time Lambda 67895000 1357900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25070e+03 1.16618e+04 1.85821e+01 6.88176e+01 -8.92406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41884e+04 -1.49698e+04 -1.23399e+05 3.07689e+04 -9.26301e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 1.14714e+01 2.04068e-04 DD step 67899999 load imb.: force 26.3% Step Time Lambda 67900000 1358000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09436e+03 1.19262e+04 1.43499e+01 7.20652e+01 -8.92980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32265e+04 -1.48767e+04 -1.22294e+05 3.07706e+04 -9.15235e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -1.26416e+02 1.97385e-04 DD step 67904999 load imb.: force 26.6% Step Time Lambda 67905000 1358100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10049e+03 1.18614e+04 1.47817e+01 6.31686e+01 -8.92164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40559e+04 -1.50267e+04 -1.23259e+05 3.04153e+04 -9.28439e+04 Temperature Pressure (bar) Constr. rmsd 2.97891e+02 -3.55967e+01 1.83099e-04 DD step 67909999 load imb.: force 23.1% Step Time Lambda 67910000 1358200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85628e+03 1.18712e+04 2.64117e+01 8.41238e+01 -8.90715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37563e+04 -1.49224e+04 -1.22912e+05 3.08205e+04 -9.20916e+04 Temperature Pressure (bar) Constr. rmsd 3.01860e+02 5.60094e+01 2.05165e-04 DD step 67914999 load imb.: force 23.6% Step Time Lambda 67915000 1358300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04827e+03 1.17634e+04 1.73676e+01 6.70755e+01 -8.89976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41042e+04 -1.49035e+04 -1.23109e+05 3.07822e+04 -9.23270e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 9.36952e+00 1.95902e-04 DD step 67919999 load imb.: force 26.7% Step Time Lambda 67920000 1358400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13933e+03 1.20840e+04 1.24461e+01 5.29178e+01 -8.82891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43274e+04 -1.51064e+04 -1.22434e+05 3.07686e+04 -9.16657e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 7.92383e+01 1.98591e-04 DD step 67924999 load imb.: force 23.6% Step Time Lambda 67925000 1358500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78266e+03 1.17988e+04 1.08632e+01 5.67590e+01 -8.95947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33742e+04 -1.48067e+04 -1.23126e+05 3.08685e+04 -9.22579e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -3.99653e+01 1.99015e-04 DD step 67929999 load imb.: force 26.8% Step Time Lambda 67930000 1358600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19809e+03 1.19610e+04 2.92736e+01 5.75412e+01 -8.92581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46902e+04 -1.50394e+04 -1.23742e+05 3.00966e+04 -9.36452e+04 Temperature Pressure (bar) Constr. rmsd 2.94769e+02 5.17195e+01 1.84400e-04 DD step 67934999 load imb.: force 29.4% Step Time Lambda 67935000 1358700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00209e+03 1.19306e+04 1.01075e+01 5.87664e+01 -8.90907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42808e+04 -1.52252e+04 -1.23595e+05 3.05303e+04 -9.30648e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 4.78844e+01 1.96947e-04 DD step 67939999 load imb.: force 28.5% Step Time Lambda 67940000 1358800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12622e+03 1.17655e+04 1.73204e+01 5.67509e+01 -8.86915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37072e+04 -1.50768e+04 -1.22510e+05 3.09263e+04 -9.15834e+04 Temperature Pressure (bar) Constr. rmsd 3.02896e+02 -1.98270e+00 2.04744e-04 DD step 67944999 load imb.: force 22.1% Step Time Lambda 67945000 1358900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12418e+03 1.20006e+04 1.41356e+01 5.79845e+01 -8.94467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50206e+04 -1.50903e+04 -1.24361e+05 3.04432e+04 -9.39175e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 2.85181e+01 1.96207e-04 DD step 67949999 load imb.: force 25.3% Step Time Lambda 67950000 1359000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10889e+03 1.18138e+04 1.21482e+01 7.03018e+01 -8.91947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36841e+04 -1.51121e+04 -1.22986e+05 3.07208e+04 -9.22649e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 4.85985e+01 1.99411e-04 DD step 67954999 load imb.: force 27.3% Step Time Lambda 67955000 1359100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92298e+03 1.19416e+04 1.26977e+01 6.44550e+01 -8.92304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40572e+04 -1.49372e+04 -1.23283e+05 3.10339e+04 -9.22492e+04 Temperature Pressure (bar) Constr. rmsd 3.03949e+02 -1.38281e+01 2.10231e-04 DD step 67959999 load imb.: force 31.0% Step Time Lambda 67960000 1359200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03234e+03 1.18249e+04 2.36307e+01 8.21443e+01 -8.90506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39367e+04 -1.49322e+04 -1.22956e+05 3.03078e+04 -9.26486e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 -3.05955e-01 1.88285e-04 DD step 67964999 load imb.: force 29.3% Step Time Lambda 67965000 1359300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08035e+03 1.19472e+04 1.09263e+01 6.12436e+01 -8.96966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38570e+04 -1.50170e+04 -1.23471e+05 3.09615e+04 -9.25093e+04 Temperature Pressure (bar) Constr. rmsd 3.03240e+02 -4.40306e+01 2.18159e-04 DD step 67969999 load imb.: force 22.3% Step Time Lambda 67970000 1359400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11282e+03 1.17714e+04 2.04182e+01 5.05049e+01 -8.93662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46943e+04 -1.50517e+04 -1.24157e+05 3.04322e+04 -9.37249e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 1.09748e+02 2.00464e-04 DD step 67974999 load imb.: force 24.6% Step Time Lambda 67975000 1359500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99526e+03 1.18788e+04 2.45399e+01 5.40011e+01 -8.91186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38928e+04 -1.49761e+04 -1.23035e+05 3.03601e+04 -9.26748e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 -9.52673e+01 1.93695e-04 DD step 67979999 load imb.: force 25.4% Step Time Lambda 67980000 1359600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12983e+03 1.16638e+04 1.43092e+01 6.96817e+01 -8.98405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36988e+04 -1.49486e+04 -1.23610e+05 3.05630e+04 -9.30472e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 4.71667e+01 1.87634e-04 DD step 67984999 load imb.: force 25.9% Step Time Lambda 67985000 1359700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97726e+03 1.20093e+04 2.07194e+01 4.52503e+01 -8.91815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38421e+04 -1.49248e+04 -1.22896e+05 3.05543e+04 -9.23415e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 -5.80334e+01 2.03190e-04 DD step 67989999 load imb.: force 19.8% Step Time Lambda 67990000 1359800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21811e+03 1.18789e+04 1.62779e+01 5.69220e+01 -8.90887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35862e+04 -1.50182e+04 -1.22523e+05 3.04985e+04 -9.20244e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 -4.78898e+01 1.91663e-04 DD step 67994999 load imb.: force 24.4% Step Time Lambda 67995000 1359900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01709e+03 1.18914e+04 1.27736e+01 3.99630e+01 -8.90237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41266e+04 -1.51479e+04 -1.23337e+05 3.05920e+04 -9.27449e+04 Temperature Pressure (bar) Constr. rmsd 2.99621e+02 -1.40570e+02 2.04780e-04 DD step 67999999 load imb.: force 24.7% Step Time Lambda 68000000 1360000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19950e+03 1.19591e+04 1.51216e+01 4.76114e+01 -8.94289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38529e+04 -1.51097e+04 -1.23170e+05 3.09668e+04 -9.22033e+04 Temperature Pressure (bar) Constr. rmsd 3.03292e+02 6.94502e+01 2.05756e-04 DD step 68004999 load imb.: force 25.7% Step Time Lambda 68005000 1360100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97217e+03 1.19427e+04 1.75892e+01 4.41577e+01 -8.91201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38782e+04 -1.49895e+04 -1.23011e+05 3.05446e+04 -9.24666e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -4.33116e+01 1.87082e-04 DD step 68009999 load imb.: force 22.2% Step Time Lambda 68010000 1360200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03070e+03 1.16991e+04 1.32549e+01 5.28516e+01 -8.92365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38153e+04 -1.48765e+04 -1.23132e+05 3.08578e+04 -9.22747e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 -4.61223e+01 1.92442e-04 DD step 68014999 load imb.: force 29.5% Step Time Lambda 68015000 1360300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10102e+03 1.21632e+04 1.94677e+01 5.35864e+01 -8.93928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48620e+04 -1.50677e+04 -1.23985e+05 3.05658e+04 -9.34195e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 9.83431e+01 1.94788e-04 DD step 68019999 load imb.: force 22.2% Step Time Lambda 68020000 1360400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94701e+03 1.18765e+04 2.14132e+01 5.96842e+01 -8.93449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36045e+04 -1.49329e+04 -1.22978e+05 3.10012e+04 -9.19766e+04 Temperature Pressure (bar) Constr. rmsd 3.03629e+02 5.27554e+00 1.98697e-04 DD step 68024999 load imb.: force 27.2% Step Time Lambda 68025000 1360500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14568e+03 1.18477e+04 1.02036e+01 8.12741e+01 -8.94266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38938e+04 -1.50755e+04 -1.23311e+05 3.05640e+04 -9.27472e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 3.54995e+01 1.97019e-04 DD step 68029999 load imb.: force 24.5% Step Time Lambda 68030000 1360600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89287e+03 1.17079e+04 8.24145e+00 5.38295e+01 -8.93026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35480e+04 -1.49328e+04 -1.23121e+05 3.04093e+04 -9.27113e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 3.56181e+01 1.89547e-04 DD step 68034999 load imb.: force 22.3% Step Time Lambda 68035000 1360700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08746e+03 1.17639e+04 1.56202e+01 8.89329e+01 -8.92291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34664e+04 -1.49021e+04 -1.22642e+05 3.01846e+04 -9.24571e+04 Temperature Pressure (bar) Constr. rmsd 2.95632e+02 4.63332e+01 1.85143e-04 DD step 68039999 load imb.: force 23.0% Step Time Lambda 68040000 1360800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97580e+03 1.18503e+04 2.26127e+01 6.47037e+01 -8.95474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33506e+04 -1.49470e+04 -1.22932e+05 3.04484e+04 -9.24831e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 7.24615e+01 1.96404e-04 DD step 68044999 load imb.: force 22.8% Step Time Lambda 68045000 1360900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14375e+03 1.16266e+04 1.29702e+01 4.75052e+01 -8.95660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32438e+04 -1.48730e+04 -1.22852e+05 3.05193e+04 -9.23328e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 2.89975e+01 1.90861e-04 DD step 68049999 load imb.: force 29.5% Step Time Lambda 68050000 1361000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28664e+03 1.19707e+04 1.97108e+01 4.22913e+01 -8.99904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36936e+04 -1.50535e+04 -1.23418e+05 3.08537e+04 -9.25643e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 1.41185e+01 1.89529e-04 DD step 68054999 load imb.: force 24.0% Step Time Lambda 68055000 1361100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25779e+03 1.18976e+04 1.83551e+01 6.69133e+01 -8.87128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45704e+04 -1.51084e+04 -1.23151e+05 3.01549e+04 -9.29961e+04 Temperature Pressure (bar) Constr. rmsd 2.95340e+02 2.84673e+01 2.05928e-04 DD step 68059999 load imb.: force 24.2% Step Time Lambda 68060000 1361200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02329e+03 1.17514e+04 1.30677e+01 6.61719e+01 -8.91779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36200e+04 -1.49080e+04 -1.22852e+05 3.08744e+04 -9.19776e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 -8.59844e+00 1.89832e-04 DD step 68064999 load imb.: force 26.5% Step Time Lambda 68065000 1361300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12247e+03 1.17477e+04 1.32470e+01 5.51111e+01 -8.93225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38606e+04 -1.49438e+04 -1.23188e+05 3.03272e+04 -9.28612e+04 Temperature Pressure (bar) Constr. rmsd 2.97028e+02 -5.26820e+01 1.88553e-04 DD step 68069999 load imb.: force 29.3% Step Time Lambda 68070000 1361400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05716e+03 1.17738e+04 1.69118e+01 6.32500e+01 -8.92509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38363e+04 -1.49797e+04 -1.23156e+05 3.04962e+04 -9.26597e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 -3.23138e+00 1.95008e-04 DD step 68074999 load imb.: force 21.1% Step Time Lambda 68075000 1361500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90079e+03 1.17983e+04 1.87804e+01 5.43589e+01 -8.94518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36387e+04 -1.50055e+04 -1.23324e+05 3.06896e+04 -9.26342e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 -3.45566e+01 1.89141e-04 DD step 68079999 load imb.: force 24.6% Step Time Lambda 68080000 1361600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12373e+03 1.17063e+04 1.99093e+01 4.65386e+01 -8.96304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33298e+04 -1.50253e+04 -1.23089e+05 3.05824e+04 -9.25066e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 3.91502e+01 1.93676e-04 DD step 68084999 load imb.: force 19.0% Step Time Lambda 68085000 1361700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99714e+03 1.20028e+04 7.32962e+00 6.12580e+01 -8.93954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38655e+04 -1.50335e+04 -1.23226e+05 3.06135e+04 -9.26123e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 1.23948e+00 2.00811e-04 DD step 68089999 load imb.: force 30.2% Step Time Lambda 68090000 1361800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96686e+03 1.18256e+04 1.36162e+01 5.58682e+01 -8.88261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42049e+04 -1.50007e+04 -1.23170e+05 3.04271e+04 -9.27427e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 3.00636e+01 1.94809e-04 DD step 68094999 load imb.: force 23.0% Step Time Lambda 68095000 1361900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06024e+03 1.18801e+04 1.91204e+01 4.60804e+01 -8.91265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35392e+04 -1.49238e+04 -1.22584e+05 3.08422e+04 -9.17417e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 7.20714e-01 2.07244e-04 DD step 68099999 load imb.: force 32.8% Step Time Lambda 68100000 1362000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07443e+03 1.17697e+04 1.81513e+01 5.98360e+01 -8.89533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42026e+04 -1.49920e+04 -1.23226e+05 3.08372e+04 -9.23886e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 5.79653e+01 2.01707e-04 DD step 68104999 load imb.: force 26.6% Step Time Lambda 68105000 1362100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07803e+03 1.18413e+04 1.58702e+01 6.89650e+01 -8.92437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34024e+04 -1.49886e+04 -1.22631e+05 3.11025e+04 -9.15282e+04 Temperature Pressure (bar) Constr. rmsd 3.04621e+02 4.88063e+01 2.04047e-04 DD step 68109999 load imb.: force 26.8% Step Time Lambda 68110000 1362200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98478e+03 1.19763e+04 1.79111e+01 6.54151e+01 -8.94065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41791e+04 -1.50867e+04 -1.23628e+05 3.06119e+04 -9.30159e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 4.22313e+01 2.02381e-04 DD step 68114999 load imb.: force 20.0% Step Time Lambda 68115000 1362300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04766e+03 1.18355e+04 1.62921e+01 6.66626e+01 -8.92610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35717e+04 -1.49119e+04 -1.22779e+05 3.07480e+04 -9.20305e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 4.00187e+01 1.96413e-04 DD step 68119999 load imb.: force 23.6% Step Time Lambda 68120000 1362400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08352e+03 1.19277e+04 3.10438e+01 4.98372e+01 -8.88216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38950e+04 -1.50320e+04 -1.22657e+05 3.04627e+04 -9.21938e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 2.61001e+00 1.92819e-04 DD step 68124999 load imb.: force 22.7% Step Time Lambda 68125000 1362500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88748e+03 1.19510e+04 1.79577e+01 5.84191e+01 -8.94396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40370e+04 -1.50862e+04 -1.23648e+05 3.04377e+04 -9.32104e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 8.26777e+01 1.96042e-04 DD step 68129999 load imb.: force 21.0% Step Time Lambda 68130000 1362600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02617e+03 1.19257e+04 2.82296e+01 5.31111e+01 -8.95827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34748e+04 -1.50304e+04 -1.23055e+05 3.06503e+04 -9.24044e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -3.44883e+01 1.92234e-04 DD step 68134999 load imb.: force 24.1% Step Time Lambda 68135000 1362700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20140e+03 1.17650e+04 1.95403e+01 5.72323e+01 -8.94892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32100e+04 -1.50174e+04 -1.22673e+05 3.06472e+04 -9.20261e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -3.93049e+01 1.97113e-04 Writing checkpoint, step 68138680 at Thu Apr 2 18:22:57 2015 DD step 68139999 load imb.: force 24.6% Step Time Lambda 68140000 1362800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16901e+03 1.19069e+04 1.60817e+01 7.78952e+01 -8.91681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42583e+04 -1.50073e+04 -1.23264e+05 3.03897e+04 -9.28741e+04 Temperature Pressure (bar) Constr. rmsd 2.97640e+02 -2.37298e+01 1.91218e-04 DD step 68144999 load imb.: force 25.1% Step Time Lambda 68145000 1362900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00529e+03 1.20920e+04 1.73479e+01 6.96045e+01 -8.85167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47196e+04 -1.50290e+04 -1.23081e+05 3.08953e+04 -9.21857e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 1.34609e+01 1.95414e-04 DD step 68149999 load imb.: force 23.9% Step Time Lambda 68150000 1363000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07657e+03 1.17331e+04 1.68121e+01 4.82192e+01 -8.94202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34857e+04 -1.48103e+04 -1.22841e+05 3.07047e+04 -9.21368e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -1.88799e+01 2.02124e-04 DD step 68154999 load imb.: force 22.2% Step Time Lambda 68155000 1363100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22809e+03 1.18510e+04 1.66995e+01 5.72044e+01 -8.97533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.50675e+04 -1.23888e+05 3.08664e+04 -9.30219e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 2.15639e+01 2.03441e-04 DD step 68159999 load imb.: force 23.3% Step Time Lambda 68160000 1363200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94722e+03 1.19501e+04 1.39456e+01 7.96035e+01 -8.93024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44204e+04 -1.49970e+04 -1.23729e+05 3.05349e+04 -9.31941e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 3.02240e+01 1.99552e-04 DD step 68164999 load imb.: force 25.5% Step Time Lambda 68165000 1363300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05236e+03 1.19202e+04 1.94679e+01 5.29122e+01 -8.89261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41487e+04 -1.50552e+04 -1.23085e+05 3.08757e+04 -9.22094e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 2.53794e+01 1.91743e-04 DD step 68169999 load imb.: force 27.8% Step Time Lambda 68170000 1363400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87839e+03 1.18036e+04 1.96412e+01 6.22572e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46082e+04 -1.49765e+04 -1.24108e+05 3.04759e+04 -9.36321e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 -2.02567e+01 1.89145e-04 DD step 68174999 load imb.: force 23.6% Step Time Lambda 68175000 1363500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93251e+03 1.19947e+04 1.88342e+01 6.26974e+01 -8.95886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42090e+04 -1.51298e+04 -1.23919e+05 3.05388e+04 -9.33798e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 -4.34018e+01 1.94455e-04 DD step 68179999 load imb.: force 28.8% Step Time Lambda 68180000 1363600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16307e+03 1.17437e+04 1.49735e+01 7.46835e+01 -8.89193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40156e+04 -1.50921e+04 -1.23031e+05 3.02086e+04 -9.28220e+04 Temperature Pressure (bar) Constr. rmsd 2.95866e+02 4.60577e+00 1.95199e-04 DD step 68184999 load imb.: force 25.2% Step Time Lambda 68185000 1363700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19564e+03 1.17302e+04 2.21907e+01 4.14198e+01 -8.95491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37873e+04 -1.50591e+04 -1.23406e+05 3.10175e+04 -9.23885e+04 Temperature Pressure (bar) Constr. rmsd 3.03789e+02 -3.79741e+00 1.97959e-04 DD step 68189999 load imb.: force 30.2% Step Time Lambda 68190000 1363800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23453e+03 1.18602e+04 3.00281e+01 7.02193e+01 -8.93986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41307e+04 -1.51550e+04 -1.23489e+05 3.09014e+04 -9.25880e+04 Temperature Pressure (bar) Constr. rmsd 3.02651e+02 6.19397e+01 1.96214e-04 DD step 68194999 load imb.: force 27.1% Step Time Lambda 68195000 1363900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12320e+03 1.18586e+04 1.65108e+01 4.21551e+01 -8.90179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41595e+04 -1.50402e+04 -1.23177e+05 3.08037e+04 -9.23736e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 -3.83989e+01 2.03583e-04 DD step 68199999 load imb.: force 21.9% Step Time Lambda 68200000 1364000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09285e+03 1.18115e+04 1.52222e+01 5.46728e+01 -8.94327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37165e+04 -1.49367e+04 -1.23112e+05 3.07723e+04 -9.23394e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 -2.28800e+00 1.90378e-04 DD step 68204999 load imb.: force 21.0% Step Time Lambda 68205000 1364100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06686e+03 1.18855e+04 1.20910e+01 5.07102e+01 -8.92698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42929e+04 -1.49749e+04 -1.23522e+05 3.07978e+04 -9.27246e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 9.87357e+00 1.92464e-04 DD step 68209999 load imb.: force 31.7% Step Time Lambda 68210000 1364200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05515e+03 1.19919e+04 1.65618e+01 4.63487e+01 -8.93547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43121e+04 -1.52477e+04 -1.23804e+05 3.10465e+04 -9.27580e+04 Temperature Pressure (bar) Constr. rmsd 3.04072e+02 -5.12602e+00 1.89532e-04 DD step 68214999 load imb.: force 23.9% Step Time Lambda 68215000 1364300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05754e+03 1.20206e+04 1.63876e+01 5.80381e+01 -8.97814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41117e+04 -1.50783e+04 -1.23819e+05 3.06897e+04 -9.31290e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 -1.97307e+01 2.06742e-04 DD step 68219999 load imb.: force 25.3% Step Time Lambda 68220000 1364400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13591e+03 1.18382e+04 1.61824e+01 5.61303e+01 -8.94486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38190e+04 -1.50085e+04 -1.23230e+05 3.10358e+04 -9.21939e+04 Temperature Pressure (bar) Constr. rmsd 3.03967e+02 1.73336e+01 2.04164e-04 DD step 68224999 load imb.: force 22.5% Step Time Lambda 68225000 1364500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85589e+03 1.18208e+04 2.36661e+01 6.56085e+01 -8.95742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36099e+04 -1.49483e+04 -1.23366e+05 3.07456e+04 -9.26208e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 -1.37300e+01 1.96156e-04 DD step 68229999 load imb.: force 25.1% Step Time Lambda 68230000 1364600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22584e+03 1.19325e+04 1.48826e+01 8.35387e+01 -8.93641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41855e+04 -1.51988e+04 -1.23492e+05 3.08162e+04 -9.26756e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 7.76894e+01 1.95186e-04 DD step 68234999 load imb.: force 24.5% Step Time Lambda 68235000 1364700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96844e+03 1.19664e+04 3.51062e+01 7.81543e+01 -8.90599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44554e+04 -1.49980e+04 -1.23465e+05 3.03897e+04 -9.30755e+04 Temperature Pressure (bar) Constr. rmsd 2.97640e+02 -2.80740e+01 1.96678e-04 DD step 68239999 load imb.: force 26.5% Step Time Lambda 68240000 1364800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11741e+03 1.18931e+04 1.05682e+01 4.13266e+01 -8.95194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41729e+04 -1.50434e+04 -1.23673e+05 3.07401e+04 -9.29332e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 1.20436e+02 2.05842e-04 DD step 68244999 load imb.: force 21.3% Step Time Lambda 68245000 1364900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11807e+03 1.18227e+04 1.05513e+01 7.95930e+01 -8.94477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40269e+04 -1.51119e+04 -1.23555e+05 3.07238e+04 -9.28317e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 1.03928e+02 1.97141e-04 DD step 68249999 load imb.: force 28.1% Step Time Lambda 68250000 1365000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24483e+03 1.18350e+04 1.24053e+01 3.79549e+01 -8.96848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38508e+04 -1.51293e+04 -1.23535e+05 3.04152e+04 -9.31195e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 -3.78456e+00 1.98572e-04 DD step 68254999 load imb.: force 20.3% Step Time Lambda 68255000 1365100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09129e+03 1.19310e+04 1.06419e+01 3.86687e+01 -8.91232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36887e+04 -1.51932e+04 -1.22934e+05 3.08682e+04 -9.20653e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 4.15641e+01 2.02782e-04 DD step 68259999 load imb.: force 21.9% Step Time Lambda 68260000 1365200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82890e+03 1.18991e+04 2.49678e+01 6.52370e+01 -8.94412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40753e+04 -1.49621e+04 -1.23660e+05 3.07762e+04 -9.28843e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 -3.36179e+01 1.92177e-04 DD step 68264999 load imb.: force 23.3% Step Time Lambda 68265000 1365300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99198e+03 1.20531e+04 2.09365e+01 5.85719e+01 -8.86544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38831e+04 -1.51114e+04 -1.22524e+05 3.08054e+04 -9.17189e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 -2.07520e+01 1.93743e-04 DD step 68269999 load imb.: force 18.7% Step Time Lambda 68270000 1365400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15709e+03 1.17568e+04 2.22935e+01 6.03739e+01 -8.98574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39319e+04 -1.50608e+04 -1.23854e+05 3.06354e+04 -9.32181e+04 Temperature Pressure (bar) Constr. rmsd 3.00047e+02 4.25191e+01 1.93802e-04 DD step 68274999 load imb.: force 21.1% Step Time Lambda 68275000 1365500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01812e+03 1.19992e+04 1.69507e+01 5.54407e+01 -8.97526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35337e+04 -1.51572e+04 -1.23354e+05 3.07336e+04 -9.26202e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 -4.87736e+01 2.03951e-04 DD step 68279999 load imb.: force 23.9% Step Time Lambda 68280000 1365600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99783e+03 1.17392e+04 1.95903e+01 6.60494e+01 -8.97478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35101e+04 -1.49294e+04 -1.23365e+05 3.08454e+04 -9.25193e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 1.89225e+01 2.03662e-04 DD step 68284999 load imb.: force 20.8% Step Time Lambda 68285000 1365700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03291e+03 1.20641e+04 1.25069e+01 3.72454e+01 -8.91164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42047e+04 -1.50877e+04 -1.23262e+05 3.03452e+04 -9.29169e+04 Temperature Pressure (bar) Constr. rmsd 2.97204e+02 -4.33267e+01 2.06080e-04 DD step 68289999 load imb.: force 24.4% Step Time Lambda 68290000 1365800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11570e+03 1.19761e+04 1.73735e+01 5.83972e+01 -8.94116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38824e+04 -1.50156e+04 -1.23142e+05 3.06884e+04 -9.24536e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 2.47475e+01 2.01389e-04 DD step 68294999 load imb.: force 24.1% Step Time Lambda 68295000 1365900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97496e+03 1.17991e+04 3.53556e+01 4.15018e+01 -8.96390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41336e+04 -1.50635e+04 -1.23985e+05 3.10750e+04 -9.29101e+04 Temperature Pressure (bar) Constr. rmsd 3.04352e+02 -5.54796e+01 1.87834e-04 DD step 68299999 load imb.: force 26.2% Step Time Lambda 68300000 1366000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15309e+03 1.18632e+04 2.08970e+01 4.67332e+01 -8.96178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37838e+04 -1.48855e+04 -1.23203e+05 3.01749e+04 -9.30282e+04 Temperature Pressure (bar) Constr. rmsd 2.95537e+02 -1.74255e+01 1.92152e-04 DD step 68304999 load imb.: force 27.3% Step Time Lambda 68305000 1366100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17391e+03 1.17068e+04 4.70976e+00 6.00688e+01 -8.86285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41994e+04 -1.48809e+04 -1.22763e+05 3.09104e+04 -9.18530e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 7.14383e+00 1.90957e-04 DD step 68309999 load imb.: force 23.7% Step Time Lambda 68310000 1366200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94171e+03 1.21017e+04 1.57384e+01 4.72172e+01 -8.95731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41535e+04 -1.51056e+04 -1.23726e+05 3.09628e+04 -9.27629e+04 Temperature Pressure (bar) Constr. rmsd 3.03253e+02 -9.41938e+01 2.04152e-04 DD step 68314999 load imb.: force 21.4% Step Time Lambda 68315000 1366300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07529e+03 1.18928e+04 2.79526e+01 6.61894e+01 -8.94997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36827e+04 -1.50727e+04 -1.23193e+05 3.02052e+04 -9.29877e+04 Temperature Pressure (bar) Constr. rmsd 2.95833e+02 -3.72513e+01 1.87432e-04 DD step 68319999 load imb.: force 25.9% Step Time Lambda 68320000 1366400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17897e+03 1.18740e+04 1.09207e+01 5.86512e+01 -8.93470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37499e+04 -1.50932e+04 -1.23068e+05 3.02725e+04 -9.27951e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 -2.45277e+00 1.95308e-04 DD step 68324999 load imb.: force 25.6% Step Time Lambda 68325000 1366500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79428e+03 1.18887e+04 2.19675e+01 7.25572e+01 -8.89604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35223e+04 -1.48859e+04 -1.22591e+05 3.05207e+04 -9.20704e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -3.70155e+01 1.99320e-04 DD step 68329999 load imb.: force 22.9% Step Time Lambda 68330000 1366600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89301e+03 1.18819e+04 1.88966e+01 5.98203e+01 -8.93573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35209e+04 -1.49035e+04 -1.22928e+05 3.02825e+04 -9.26457e+04 Temperature Pressure (bar) Constr. rmsd 2.96590e+02 -4.08523e+01 1.94403e-04 DD step 68334999 load imb.: force 25.5% Step Time Lambda 68335000 1366700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00316e+03 1.19993e+04 1.43283e+01 5.10314e+01 -8.95832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41433e+04 -1.50799e+04 -1.23739e+05 3.07949e+04 -9.29438e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 1.97696e+01 1.94124e-04 DD step 68339999 load imb.: force 22.1% Step Time Lambda 68340000 1366800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15906e+03 1.17245e+04 6.09003e+00 4.83821e+01 -8.96278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38950e+04 -1.49803e+04 -1.23565e+05 3.06699e+04 -9.28952e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 -4.48731e+01 1.91064e-04 DD step 68344999 load imb.: force 22.7% Step Time Lambda 68345000 1366900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90061e+03 1.19151e+04 1.95023e+01 5.54447e+01 -8.91294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40731e+04 -1.50690e+04 -1.23381e+05 3.08641e+04 -9.25167e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 7.17688e+01 2.10432e-04 DD step 68349999 load imb.: force 19.2% Step Time Lambda 68350000 1367000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07460e+03 1.17413e+04 2.34008e+01 6.23956e+01 -8.95264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38350e+04 -1.48836e+04 -1.23343e+05 3.09420e+04 -9.24013e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 6.03138e+01 1.95109e-04 DD step 68354999 load imb.: force 25.1% Step Time Lambda 68355000 1367100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25072e+03 1.19673e+04 2.34021e+01 6.60036e+01 -8.93333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39638e+04 -1.51292e+04 -1.23119e+05 3.09492e+04 -9.21696e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 2.25623e+01 1.85531e-04 DD step 68359999 load imb.: force 26.9% Step Time Lambda 68360000 1367200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18877e+03 1.18599e+04 2.04195e+01 5.91468e+01 -8.88827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35961e+04 -1.49334e+04 -1.22284e+05 3.05917e+04 -9.16922e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 7.36927e+01 2.07129e-04 DD step 68364999 load imb.: force 21.5% Step Time Lambda 68365000 1367300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78914e+03 1.17544e+04 2.61247e+01 6.50676e+01 -8.93297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40676e+04 -1.49276e+04 -1.23690e+05 3.12850e+04 -9.24052e+04 Temperature Pressure (bar) Constr. rmsd 3.06408e+02 -1.77738e+01 1.89827e-04 DD step 68369999 load imb.: force 30.9% Step Time Lambda 68370000 1367400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91531e+03 1.16859e+04 1.41711e+01 4.23718e+01 -8.84635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40978e+04 -1.49771e+04 -1.22881e+05 3.05005e+04 -9.23801e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -1.19035e+01 1.88006e-04 DD step 68374999 load imb.: force 21.4% Step Time Lambda 68375000 1367500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92101e+03 1.18659e+04 1.09968e+01 3.65794e+01 -8.89047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38145e+04 -1.48663e+04 -1.22751e+05 3.08333e+04 -9.19176e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 5.82344e-01 1.93609e-04 DD step 68379999 load imb.: force 22.9% Step Time Lambda 68380000 1367600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01250e+03 1.19778e+04 1.80520e+01 6.85034e+01 -8.89989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45714e+04 -1.50068e+04 -1.23500e+05 3.05385e+04 -9.29618e+04 Temperature Pressure (bar) Constr. rmsd 2.99098e+02 6.95607e+00 1.92239e-04 DD step 68384999 load imb.: force 22.4% Step Time Lambda 68385000 1367700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02167e+03 1.17533e+04 1.20697e+01 4.90009e+01 -8.92752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33872e+04 -1.49038e+04 -1.22730e+05 3.04149e+04 -9.23153e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 -5.32887e+01 1.95891e-04 DD step 68389999 load imb.: force 25.8% Step Time Lambda 68390000 1367800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14931e+03 1.19868e+04 1.57907e+01 4.87048e+01 -9.04590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36870e+04 -1.50460e+04 -1.23991e+05 3.11883e+04 -9.28030e+04 Temperature Pressure (bar) Constr. rmsd 3.05462e+02 -3.22855e+01 1.89272e-04 DD step 68394999 load imb.: force 25.0% Step Time Lambda 68395000 1367900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07546e+03 1.16692e+04 7.99254e+00 6.03359e+01 -8.91097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39046e+04 -1.50119e+04 -1.23213e+05 3.07846e+04 -9.24285e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 4.65148e+01 2.04222e-04 DD step 68399999 load imb.: force 22.7% Step Time Lambda 68400000 1368000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96947e+03 1.18982e+04 1.03517e+01 6.44535e+01 -8.94339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39911e+04 -1.50049e+04 -1.23487e+05 3.06503e+04 -9.28371e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -1.56886e+01 1.95817e-04 DD step 68404999 load imb.: force 27.1% Step Time Lambda 68405000 1368100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21386e+03 1.19305e+04 2.14182e+01 4.82673e+01 -8.91488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44082e+04 -1.50787e+04 -1.23422e+05 3.08105e+04 -9.26111e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 5.98784e+00 2.03830e-04 DD step 68409999 load imb.: force 23.5% Step Time Lambda 68410000 1368200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15469e+03 1.17214e+04 1.89320e+01 5.72199e+01 -8.90885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41338e+04 -1.50428e+04 -1.23313e+05 3.07095e+04 -9.26034e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 4.34809e+01 1.96726e-04 DD step 68414999 load imb.: force 22.2% Step Time Lambda 68415000 1368300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03922e+03 1.18678e+04 1.46161e+01 5.59421e+01 -8.86608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.50350e+04 -1.22723e+05 3.04651e+04 -9.22580e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 1.01419e+02 1.90282e-04 DD step 68419999 load imb.: force 27.2% Step Time Lambda 68420000 1368400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25954e+03 1.20380e+04 1.31846e+01 5.19227e+01 -8.91571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44904e+04 -1.52572e+04 -1.23542e+05 3.02959e+04 -9.32461e+04 Temperature Pressure (bar) Constr. rmsd 2.96722e+02 2.62014e+00 1.83555e-04 DD step 68424999 load imb.: force 25.2% Step Time Lambda 68425000 1368500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11112e+03 1.19183e+04 1.24642e+01 6.80045e+01 -8.91784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43204e+04 -1.51707e+04 -1.23560e+05 3.05538e+04 -9.30059e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 6.70476e+01 2.05652e-04 DD step 68429999 load imb.: force 25.4% Step Time Lambda 68430000 1368600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23335e+03 1.19084e+04 2.44375e+01 6.30892e+01 -8.93906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41486e+04 -1.50046e+04 -1.23315e+05 3.08041e+04 -9.25105e+04 Temperature Pressure (bar) Constr. rmsd 3.01699e+02 1.05641e+01 1.97730e-04 DD step 68434999 load imb.: force 23.5% Step Time Lambda 68435000 1368700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03651e+03 1.20145e+04 1.54505e+01 7.07991e+01 -8.89902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41610e+04 -1.51297e+04 -1.23144e+05 3.03323e+04 -9.28113e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 2.22046e+01 1.91186e-04 DD step 68439999 load imb.: force 22.1% Step Time Lambda 68440000 1368800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16822e+03 1.18926e+04 1.94347e+01 9.96068e+01 -8.95063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35241e+04 -1.49689e+04 -1.22819e+05 3.09760e+04 -9.18433e+04 Temperature Pressure (bar) Constr. rmsd 3.03383e+02 -6.51195e+01 2.00401e-04 DD step 68444999 load imb.: force 27.7% Step Time Lambda 68445000 1368900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09328e+03 1.20096e+04 2.56925e+01 5.79304e+01 -8.92704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42686e+04 -1.52121e+04 -1.23565e+05 3.03942e+04 -9.31704e+04 Temperature Pressure (bar) Constr. rmsd 2.97684e+02 1.82030e+01 1.93312e-04 DD step 68449999 load imb.: force 24.7% Step Time Lambda 68450000 1369000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17710e+03 1.19366e+04 1.96414e+01 6.79910e+01 -8.92182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39675e+04 -1.50564e+04 -1.23041e+05 3.05777e+04 -9.24631e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 -4.65364e+00 1.96541e-04 DD step 68454999 load imb.: force 25.7% Step Time Lambda 68455000 1369100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05721e+03 1.18746e+04 2.89134e+01 5.17161e+01 -8.90827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38860e+04 -1.51610e+04 -1.23117e+05 3.11309e+04 -9.19864e+04 Temperature Pressure (bar) Constr. rmsd 3.04900e+02 1.39522e+02 1.97876e-04 DD step 68459999 load imb.: force 22.9% Step Time Lambda 68460000 1369200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10729e+03 1.18595e+04 2.10714e+01 6.17293e+01 -8.88982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36790e+04 -1.49513e+04 -1.22479e+05 3.12263e+04 -9.12526e+04 Temperature Pressure (bar) Constr. rmsd 3.05834e+02 7.46192e+01 1.96496e-04 DD step 68464999 load imb.: force 28.0% Step Time Lambda 68465000 1369300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93520e+03 1.19300e+04 1.36114e+01 7.79809e+01 -8.91360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45490e+04 -1.50234e+04 -1.23752e+05 3.04802e+04 -9.32715e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 -4.44621e+01 1.98795e-04 DD step 68469999 load imb.: force 21.6% Step Time Lambda 68470000 1369400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13649e+03 1.18156e+04 1.49140e+01 5.02655e+01 -8.89056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35773e+04 -1.49069e+04 -1.22373e+05 3.09093e+04 -9.14632e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 6.21464e+01 1.89275e-04 DD step 68474999 load imb.: force 28.0% Step Time Lambda 68475000 1369500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03214e+03 1.19273e+04 3.07014e+01 5.06026e+01 -8.87188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40365e+04 -1.50493e+04 -1.22764e+05 3.04390e+04 -9.23249e+04 Temperature Pressure (bar) Constr. rmsd 2.98123e+02 8.18839e+01 1.92834e-04 DD step 68479999 load imb.: force 29.1% Step Time Lambda 68480000 1369600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02720e+03 1.19586e+04 9.79784e+00 6.97840e+01 -8.86146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43589e+04 -1.51206e+04 -1.23029e+05 3.04121e+04 -9.26166e+04 Temperature Pressure (bar) Constr. rmsd 2.97859e+02 -4.45243e+00 1.87800e-04 DD step 68484999 load imb.: force 20.0% Step Time Lambda 68485000 1369700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22903e+03 1.19971e+04 3.55307e+01 5.57090e+01 -8.94059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41833e+04 -1.49968e+04 -1.23269e+05 3.03416e+04 -9.29272e+04 Temperature Pressure (bar) Constr. rmsd 2.97169e+02 2.27476e+01 2.10118e-04 DD step 68489999 load imb.: force 25.5% Step Time Lambda 68490000 1369800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01411e+03 1.18689e+04 2.00255e+01 7.07549e+01 -8.87581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42579e+04 -1.49866e+04 -1.23029e+05 3.05426e+04 -9.24862e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 -7.02635e+01 1.90300e-04 DD step 68494999 load imb.: force 29.2% Step Time Lambda 68495000 1369900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22294e+03 1.20370e+04 2.12235e+01 7.11071e+01 -8.94495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45784e+04 -1.50831e+04 -1.23759e+05 3.01451e+04 -9.36137e+04 Temperature Pressure (bar) Constr. rmsd 2.95244e+02 -1.09162e+01 2.01793e-04 DD step 68499999 load imb.: force 26.3% Step Time Lambda 68500000 1370000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84321e+03 1.20401e+04 1.10130e+01 7.27793e+01 -8.93583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39067e+04 -1.50224e+04 -1.23320e+05 3.07283e+04 -9.25920e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 8.69086e+00 2.11318e-04 DD step 68504999 load imb.: force 22.3% Step Time Lambda 68505000 1370100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03252e+03 1.17454e+04 2.24286e+01 5.24905e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36176e+04 -1.50173e+04 -1.23098e+05 3.05863e+04 -9.25119e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 -1.63500e+00 1.93936e-04 DD step 68509999 load imb.: force 24.1% Step Time Lambda 68510000 1370200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88230e+03 1.18556e+04 2.74577e+01 5.46590e+01 -8.90794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43106e+04 -1.50633e+04 -1.23633e+05 3.03466e+04 -9.32867e+04 Temperature Pressure (bar) Constr. rmsd 2.97217e+02 2.29843e+01 1.94240e-04 DD step 68514999 load imb.: force 25.2% Step Time Lambda 68515000 1370300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98186e+03 1.18241e+04 1.62177e+01 7.71920e+01 -8.95448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39095e+04 -1.49840e+04 -1.23539e+05 3.08070e+04 -9.27319e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -1.61024e+01 2.02578e-04 DD step 68519999 load imb.: force 22.2% Step Time Lambda 68520000 1370400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19468e+03 1.20181e+04 1.83094e+01 5.66797e+01 -8.90541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39553e+04 -1.50354e+04 -1.22757e+05 3.07064e+04 -9.20505e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 7.99830e+00 2.01064e-04 DD step 68524999 load imb.: force 28.9% Step Time Lambda 68525000 1370500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19582e+03 1.18498e+04 1.83865e+01 6.09376e+01 -8.92291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39871e+04 -1.50837e+04 -1.23175e+05 3.07435e+04 -9.24314e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 8.52927e+01 1.98584e-04 DD step 68529999 load imb.: force 30.2% Step Time Lambda 68530000 1370600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07742e+03 1.18734e+04 2.96014e+01 5.28657e+01 -8.91930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36996e+04 -1.48705e+04 -1.22730e+05 3.08723e+04 -9.18575e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 -3.24576e+01 1.93054e-04 DD step 68534999 load imb.: force 23.6% Step Time Lambda 68535000 1370700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01970e+03 1.20712e+04 2.45463e+01 3.84387e+01 -8.96289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38316e+04 -1.50892e+04 -1.23396e+05 3.03936e+04 -9.30023e+04 Temperature Pressure (bar) Constr. rmsd 2.97678e+02 -9.91086e+01 2.04074e-04 DD step 68539999 load imb.: force 22.0% Step Time Lambda 68540000 1370800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96410e+03 1.16091e+04 2.05190e+01 5.97187e+01 -8.93166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37799e+04 -1.49520e+04 -1.23395e+05 3.07542e+04 -9.26410e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 -3.92469e+00 2.01137e-04 DD step 68544999 load imb.: force 31.9% Step Time Lambda 68545000 1370900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08805e+03 1.17095e+04 1.23161e+01 6.57753e+01 -8.89936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40073e+04 -1.50704e+04 -1.23196e+05 3.07403e+04 -9.24554e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 8.86709e+01 1.96641e-04 DD step 68549999 load imb.: force 26.7% Step Time Lambda 68550000 1371000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15604e+03 1.18769e+04 1.65987e+01 5.94746e+01 -8.93659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43767e+04 -1.50391e+04 -1.23673e+05 3.05913e+04 -9.30813e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 5.16012e+01 1.88662e-04 DD step 68554999 load imb.: force 23.5% Step Time Lambda 68555000 1371100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08521e+03 1.20671e+04 1.31900e+01 5.96476e+01 -8.95219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43291e+04 -1.50320e+04 -1.23658e+05 3.10347e+04 -9.26231e+04 Temperature Pressure (bar) Constr. rmsd 3.03958e+02 6.45523e+00 1.92526e-04 DD step 68559999 load imb.: force 23.7% Step Time Lambda 68560000 1371200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91640e+03 1.17526e+04 1.19796e+01 6.83793e+01 -8.91161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38216e+04 -1.49401e+04 -1.23128e+05 3.00140e+04 -9.31145e+04 Temperature Pressure (bar) Constr. rmsd 2.93961e+02 -1.37750e+02 1.76664e-04 DD step 68564999 load imb.: force 23.6% Step Time Lambda 68565000 1371300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02425e+03 1.17647e+04 1.49468e+01 6.24313e+01 -8.94290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.50720e+04 -1.23604e+05 3.08587e+04 -9.27457e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 7.64889e+01 2.01887e-04 DD step 68569999 load imb.: force 28.3% Step Time Lambda 68570000 1371400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12218e+03 1.22159e+04 1.39977e+01 6.72717e+01 -8.88814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45010e+04 -1.50896e+04 -1.23053e+05 3.07888e+04 -9.22640e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -1.28543e+01 1.92272e-04 DD step 68574999 load imb.: force 23.8% Step Time Lambda 68575000 1371500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01855e+03 1.19454e+04 1.57426e+01 8.59324e+01 -8.89541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42414e+04 -1.50495e+04 -1.23179e+05 3.04365e+04 -9.27429e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 -4.62928e+01 1.91285e-04 DD step 68579999 load imb.: force 25.5% Step Time Lambda 68580000 1371600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06497e+03 1.18876e+04 2.22469e+01 6.62350e+01 -8.93513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38211e+04 -1.49805e+04 -1.23112e+05 3.06861e+04 -9.24258e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 2.09205e+01 2.00124e-04 DD step 68584999 load imb.: force 29.1% Step Time Lambda 68585000 1371700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06253e+03 1.17305e+04 5.82149e+00 4.92418e+01 -8.95441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42342e+04 -1.49210e+04 -1.23851e+05 3.05648e+04 -9.32864e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 -3.82819e+01 2.08224e-04 DD step 68589999 load imb.: force 24.7% Step Time Lambda 68590000 1371800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87497e+03 1.18230e+04 1.35266e+01 5.36433e+01 -8.97078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38577e+04 -1.49530e+04 -1.23753e+05 3.07702e+04 -9.29831e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 -6.12762e-01 2.03493e-04 Writing checkpoint, step 68594185 at Thu Apr 2 18:37:57 2015 DD step 68594999 load imb.: force 28.4% Step Time Lambda 68595000 1371900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09107e+03 1.18719e+04 2.07875e+01 4.78834e+01 -8.98360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36960e+04 -1.50456e+04 -1.23546e+05 2.99693e+04 -9.35766e+04 Temperature Pressure (bar) Constr. rmsd 2.93523e+02 1.27170e+01 1.80876e-04 DD step 68599999 load imb.: force 24.3% Step Time Lambda 68600000 1372000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19249e+03 1.20539e+04 1.45284e+01 4.59743e+01 -8.98701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46167e+04 -1.52566e+04 -1.24437e+05 3.04602e+04 -9.39763e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 -9.14876e+00 2.01706e-04 DD step 68604999 load imb.: force 23.1% Step Time Lambda 68605000 1372100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04225e+03 1.19066e+04 1.30031e+01 5.14703e+01 -8.92496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42848e+04 -1.51527e+04 -1.23674e+05 3.11240e+04 -9.25497e+04 Temperature Pressure (bar) Constr. rmsd 3.04832e+02 -1.35615e+01 2.08756e-04 DD step 68609999 load imb.: force 20.3% Step Time Lambda 68610000 1372200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05349e+03 1.19464e+04 2.10091e+01 4.61498e+01 -8.96199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42032e+04 -1.50627e+04 -1.23819e+05 3.10294e+04 -9.27893e+04 Temperature Pressure (bar) Constr. rmsd 3.03905e+02 3.82675e+01 1.99990e-04 DD step 68614999 load imb.: force 23.6% Step Time Lambda 68615000 1372300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20100e+03 1.18268e+04 3.42938e+01 4.77553e+01 -8.94433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33006e+04 -1.48911e+04 -1.22525e+05 3.04178e+04 -9.21075e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 -1.48416e+01 1.99614e-04 DD step 68619999 load imb.: force 20.6% Step Time Lambda 68620000 1372400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19404e+03 1.19003e+04 1.41014e+01 6.14685e+01 -8.97638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43344e+04 -1.50131e+04 -1.23941e+05 3.05405e+04 -9.34009e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 8.58953e+00 1.99471e-04 DD step 68624999 load imb.: force 26.3% Step Time Lambda 68625000 1372500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14367e+03 1.17558e+04 1.50589e+01 7.03295e+01 -8.94218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41871e+04 -1.51763e+04 -1.23800e+05 3.06898e+04 -9.31105e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 -1.16033e+02 1.95741e-04 DD step 68629999 load imb.: force 23.5% Step Time Lambda 68630000 1372600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02051e+03 1.19123e+04 2.62297e+01 4.27030e+01 -8.89745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44479e+04 -1.51648e+04 -1.23585e+05 3.04989e+04 -9.30865e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 3.58827e+01 1.88359e-04 DD step 68634999 load imb.: force 29.1% Step Time Lambda 68635000 1372700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15088e+03 1.18806e+04 1.36483e+01 4.77285e+01 -8.95649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39101e+04 -1.51551e+04 -1.23537e+05 3.08189e+04 -9.27183e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -1.73330e+01 1.85998e-04 DD step 68639999 load imb.: force 27.0% Step Time Lambda 68640000 1372800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91253e+03 1.16565e+04 3.31761e+01 5.59277e+01 -8.89786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41331e+04 -1.50417e+04 -1.23495e+05 3.00281e+04 -9.34671e+04 Temperature Pressure (bar) Constr. rmsd 2.94099e+02 -1.18706e+02 1.95487e-04 DD step 68644999 load imb.: force 24.7% Step Time Lambda 68645000 1372900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00110e+03 1.20462e+04 1.94249e+01 4.49374e+01 -8.94100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43120e+04 -1.50741e+04 -1.23685e+05 3.07229e+04 -9.29617e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 -1.00860e+02 1.97384e-04 DD step 68649999 load imb.: force 21.3% Step Time Lambda 68650000 1373000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05488e+03 1.17014e+04 1.34481e+01 6.75306e+01 -8.95082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38810e+04 -1.49920e+04 -1.23544e+05 3.05869e+04 -9.29571e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 -1.50004e+01 1.90646e-04 DD step 68654999 load imb.: force 23.1% Step Time Lambda 68655000 1373100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96150e+03 1.19045e+04 2.72788e+01 7.96343e+01 -8.94492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42090e+04 -1.48760e+04 -1.23561e+05 3.07237e+04 -9.28376e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 -1.06862e+01 1.94393e-04 DD step 68659999 load imb.: force 25.0% Step Time Lambda 68660000 1373200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94212e+03 1.18822e+04 1.06356e+01 7.87115e+01 -8.93492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38957e+04 -1.49896e+04 -1.23321e+05 3.06021e+04 -9.27187e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 3.90710e+01 2.01735e-04 DD step 68664999 load imb.: force 26.1% Step Time Lambda 68665000 1373300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15887e+03 1.19127e+04 1.85714e+01 6.27691e+01 -8.92850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40910e+04 -1.49097e+04 -1.23133e+05 3.08326e+04 -9.23002e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 2.67431e+00 1.97795e-04 DD step 68669999 load imb.: force 24.1% Step Time Lambda 68670000 1373400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13074e+03 1.19531e+04 3.64700e+01 7.16665e+01 -8.87174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43867e+04 -1.50644e+04 -1.22976e+05 3.08175e+04 -9.21590e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 1.08192e+02 2.00016e-04 DD step 68674999 load imb.: force 24.0% Step Time Lambda 68675000 1373500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21125e+03 1.18019e+04 1.83860e+01 4.81531e+01 -8.92738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39380e+04 -1.49523e+04 -1.23084e+05 3.05235e+04 -9.25609e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 -6.46088e+00 1.94587e-04 DD step 68679999 load imb.: force 27.9% Step Time Lambda 68680000 1373600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96976e+03 1.18011e+04 2.05936e+01 5.46239e+01 -8.95943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37830e+04 -1.49721e+04 -1.23503e+05 3.04539e+04 -9.30494e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 6.37706e+01 1.99681e-04 DD step 68684999 load imb.: force 27.6% Step Time Lambda 68685000 1373700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91037e+03 1.19437e+04 8.17745e+00 4.55588e+01 -8.89478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41450e+04 -1.51046e+04 -1.23290e+05 3.04142e+04 -9.28755e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 -5.89528e+01 1.96239e-04 DD step 68689999 load imb.: force 25.1% Step Time Lambda 68690000 1373800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02371e+03 1.18435e+04 2.00479e+01 6.36398e+01 -8.95550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51165e+04 -1.50600e+04 -1.24781e+05 3.07847e+04 -9.39959e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 1.91717e+01 1.99370e-04 DD step 68694999 load imb.: force 28.1% Step Time Lambda 68695000 1373900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05073e+03 1.18281e+04 2.13093e+01 6.09918e+01 -8.93519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41341e+04 -1.50215e+04 -1.23546e+05 3.04389e+04 -9.31075e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 -2.46626e+00 1.99759e-04 DD step 68699999 load imb.: force 24.5% Step Time Lambda 68700000 1374000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02309e+03 1.18783e+04 1.80924e+01 5.21691e+01 -8.92978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38231e+04 -1.50826e+04 -1.23232e+05 3.09250e+04 -9.23069e+04 Temperature Pressure (bar) Constr. rmsd 3.02883e+02 -3.10090e+01 2.08196e-04 DD step 68704999 load imb.: force 27.1% Step Time Lambda 68705000 1374100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20513e+03 1.18855e+04 1.48308e+01 6.33423e+01 -8.99459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40271e+04 -1.50296e+04 -1.23834e+05 3.06745e+04 -9.31593e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 7.38232e+01 2.06559e-04 DD step 68709999 load imb.: force 28.9% Step Time Lambda 68710000 1374200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07204e+03 1.18977e+04 1.21688e+01 6.08287e+01 -8.88634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44951e+04 -1.52688e+04 -1.23585e+05 3.00273e+04 -9.35572e+04 Temperature Pressure (bar) Constr. rmsd 2.94091e+02 4.42787e+00 1.96204e-04 DD step 68714999 load imb.: force 29.6% Step Time Lambda 68715000 1374300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93450e+03 1.19613e+04 1.62110e+01 5.71354e+01 -8.90950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41178e+04 -1.50702e+04 -1.23314e+05 3.04679e+04 -9.28459e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 -3.61421e+01 2.00283e-04 DD step 68719999 load imb.: force 24.9% Step Time Lambda 68720000 1374400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20586e+03 1.17870e+04 1.55118e+01 5.46197e+01 -8.91076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.50579e+04 -1.23076e+05 3.08273e+04 -9.22483e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 -6.74747e+00 1.98762e-04 DD step 68724999 load imb.: force 25.8% Step Time Lambda 68725000 1374500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89877e+03 1.18405e+04 1.20859e+01 6.08798e+01 -8.92504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32235e+04 -1.50000e+04 -1.22662e+05 3.07039e+04 -9.19578e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 -3.54262e+01 1.90141e-04 DD step 68729999 load imb.: force 24.2% Step Time Lambda 68730000 1374600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06349e+03 1.20273e+04 2.29250e+01 5.92190e+01 -8.96858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42154e+04 -1.51313e+04 -1.23860e+05 3.03740e+04 -9.34855e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 -5.29985e+01 1.90362e-04 DD step 68734999 load imb.: force 27.4% Step Time Lambda 68735000 1374700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99457e+03 1.18333e+04 1.15871e+01 5.85177e+01 -8.95276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37654e+04 -1.50256e+04 -1.23421e+05 3.04682e+04 -9.29524e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 -8.83999e+01 1.96060e-04 DD step 68739999 load imb.: force 27.4% Step Time Lambda 68740000 1374800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05998e+03 1.16739e+04 8.00030e+00 4.77976e+01 -8.95684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37423e+04 -1.48421e+04 -1.23363e+05 3.11526e+04 -9.22106e+04 Temperature Pressure (bar) Constr. rmsd 3.05112e+02 -7.55520e+01 2.00520e-04 DD step 68744999 load imb.: force 21.4% Step Time Lambda 68745000 1374900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27371e+03 1.19556e+04 1.09967e+01 8.15286e+01 -8.91906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42830e+04 -1.50828e+04 -1.23235e+05 3.08894e+04 -9.23452e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 4.33364e+00 2.07279e-04 DD step 68749999 load imb.: force 22.6% Step Time Lambda 68750000 1375000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10066e+03 1.20645e+04 1.19908e+01 6.23565e+01 -8.98345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39278e+04 -1.52246e+04 -1.23747e+05 3.06889e+04 -9.30585e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -8.00425e+01 1.88334e-04 DD step 68754999 load imb.: force 26.1% Step Time Lambda 68755000 1375100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01419e+03 1.19073e+04 1.04545e+01 6.53331e+01 -8.90914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35711e+04 -1.49307e+04 -1.22596e+05 3.03744e+04 -9.22215e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 -8.31460e+01 1.88709e-04 DD step 68759999 load imb.: force 24.1% Step Time Lambda 68760000 1375200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17083e+03 1.20719e+04 9.80206e+00 4.87316e+01 -8.93590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46018e+04 -1.51473e+04 -1.23807e+05 3.07301e+04 -9.30768e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 6.55245e+01 2.00259e-04 DD step 68764999 load imb.: force 22.5% Step Time Lambda 68765000 1375300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07294e+03 1.18085e+04 1.75807e+01 7.24635e+01 -8.95350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35353e+04 -1.48768e+04 -1.22976e+05 3.07087e+04 -9.22669e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 6.24417e+01 1.92348e-04 DD step 68769999 load imb.: force 24.5% Step Time Lambda 68770000 1375400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28481e+03 1.20130e+04 9.42259e+00 5.71727e+01 -8.97346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44537e+04 -1.52484e+04 -1.24072e+05 3.08804e+04 -9.31920e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 -1.78423e+01 1.89997e-04 DD step 68774999 load imb.: force 21.0% Step Time Lambda 68775000 1375500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98365e+03 1.16780e+04 2.07374e+01 5.45949e+01 -8.88831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34406e+04 -1.47066e+04 -1.22293e+05 3.08770e+04 -9.14164e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 -2.51156e+01 2.04296e-04 DD step 68779999 load imb.: force 24.8% Step Time Lambda 68780000 1375600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13553e+03 1.16870e+04 8.70554e+00 6.39193e+01 -8.90520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40100e+04 -1.50083e+04 -1.23175e+05 3.04086e+04 -9.27666e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 -2.19326e+01 1.98252e-04 DD step 68784999 load imb.: force 28.2% Step Time Lambda 68785000 1375700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97010e+03 1.18188e+04 1.27113e+01 4.19051e+01 -8.90693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32369e+04 -1.48755e+04 -1.22338e+05 3.09511e+04 -9.13870e+04 Temperature Pressure (bar) Constr. rmsd 3.03139e+02 -8.46084e+01 1.95909e-04 DD step 68789999 load imb.: force 22.3% Step Time Lambda 68790000 1375800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05698e+03 1.16275e+04 1.88115e+01 6.19947e+01 -8.94487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35935e+04 -1.48783e+04 -1.23155e+05 3.07973e+04 -9.23579e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 -4.98804e+01 1.88336e-04 DD step 68794999 load imb.: force 27.4% Step Time Lambda 68795000 1375900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11165e+03 1.17428e+04 2.59463e+01 4.33936e+01 -8.92233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41555e+04 -1.49396e+04 -1.23395e+05 3.06239e+04 -9.27708e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 3.25780e+01 2.14283e-04 DD step 68799999 load imb.: force 22.4% Step Time Lambda 68800000 1376000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05137e+03 1.19345e+04 1.70059e+01 6.35161e+01 -8.95755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37125e+04 -1.51157e+04 -1.23337e+05 3.05521e+04 -9.27853e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 -3.75222e+01 1.94838e-04 DD step 68804999 load imb.: force 20.3% Step Time Lambda 68805000 1376100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95816e+03 1.18730e+04 2.23749e+01 4.30017e+01 -8.95832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.50187e+04 -1.23874e+05 3.06154e+04 -9.32582e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 -1.10011e+01 1.98844e-04 DD step 68809999 load imb.: force 21.9% Step Time Lambda 68810000 1376200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97628e+03 1.18855e+04 2.69286e+01 6.22149e+01 -8.93825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41798e+04 -1.49333e+04 -1.23545e+05 3.02633e+04 -9.32813e+04 Temperature Pressure (bar) Constr. rmsd 2.96402e+02 -1.96051e+00 1.95299e-04 DD step 68814999 load imb.: force 22.9% Step Time Lambda 68815000 1376300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05466e+03 1.20726e+04 1.37868e+01 6.21165e+01 -8.98003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43876e+04 -1.52146e+04 -1.24199e+05 3.07438e+04 -9.34555e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 -1.44707e+01 2.08288e-04 DD step 68819999 load imb.: force 31.0% Step Time Lambda 68820000 1376400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90925e+03 1.19075e+04 1.12407e+01 6.92548e+01 -8.96332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38715e+04 -1.50360e+04 -1.23643e+05 3.06935e+04 -9.29499e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 -5.47311e+01 2.00276e-04 DD step 68824999 load imb.: force 22.0% Step Time Lambda 68825000 1376500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09009e+03 1.18366e+04 1.36010e+01 5.48308e+01 -8.97066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44861e+04 -1.50214e+04 -1.24219e+05 3.01800e+04 -9.40390e+04 Temperature Pressure (bar) Constr. rmsd 2.95586e+02 -4.08693e+01 2.00570e-04 DD step 68829999 load imb.: force 24.8% Step Time Lambda 68830000 1376600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07654e+03 1.17747e+04 1.79854e+01 5.63415e+01 -8.93056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41072e+04 -1.50290e+04 -1.23516e+05 3.05536e+04 -9.29626e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 1.61619e+01 1.89823e-04 DD step 68834999 load imb.: force 21.0% Step Time Lambda 68835000 1376700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07324e+03 1.18636e+04 2.13044e+01 5.72244e+01 -8.98450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37327e+04 -1.49104e+04 -1.23473e+05 3.12218e+04 -9.22509e+04 Temperature Pressure (bar) Constr. rmsd 3.05790e+02 -7.95267e+00 1.96348e-04 DD step 68839999 load imb.: force 23.5% Step Time Lambda 68840000 1376800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91711e+03 1.19096e+04 1.54585e+01 5.29328e+01 -8.90897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36307e+04 -1.49609e+04 -1.22786e+05 3.04220e+04 -9.23642e+04 Temperature Pressure (bar) Constr. rmsd 2.97956e+02 -6.52972e+01 1.97270e-04 DD step 68844999 load imb.: force 29.0% Step Time Lambda 68845000 1376900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89953e+03 1.18531e+04 2.28304e+01 6.73916e+01 -8.90872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40655e+04 -1.49645e+04 -1.23274e+05 3.10367e+04 -9.22377e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 6.33749e+01 1.86877e-04 DD step 68849999 load imb.: force 27.3% Step Time Lambda 68850000 1377000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04956e+03 1.19708e+04 1.02065e+01 6.22240e+01 -8.91221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36504e+04 -1.50625e+04 -1.22742e+05 3.02479e+04 -9.24944e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 -7.52983e+01 2.03706e-04 DD step 68854999 load imb.: force 26.9% Step Time Lambda 68855000 1377100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03666e+03 1.18842e+04 2.28495e+01 3.69520e+01 -8.95132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40980e+04 -1.49423e+04 -1.23573e+05 3.04064e+04 -9.31664e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 5.66441e-01 1.97763e-04 DD step 68859999 load imb.: force 28.0% Step Time Lambda 68860000 1377200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17859e+03 1.17879e+04 1.66746e+01 5.20242e+01 -8.93919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38201e+04 -1.50167e+04 -1.23194e+05 3.04961e+04 -9.26974e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 4.20941e+01 2.05055e-04 DD step 68864999 load imb.: force 22.1% Step Time Lambda 68865000 1377300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11573e+03 1.20542e+04 1.87152e+01 4.70237e+01 -8.90125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43926e+04 -1.51301e+04 -1.23300e+05 3.06033e+04 -9.26963e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 1.17488e+01 2.01629e-04 DD step 68869999 load imb.: force 26.0% Step Time Lambda 68870000 1377400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02138e+03 1.19797e+04 1.91715e+01 7.01714e+01 -8.94957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38409e+04 -1.50209e+04 -1.23267e+05 3.07700e+04 -9.24972e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -3.34201e+01 1.98031e-04 DD step 68874999 load imb.: force 22.6% Step Time Lambda 68875000 1377500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09327e+03 1.18985e+04 1.41368e+01 4.45325e+01 -8.98052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40630e+04 -1.50566e+04 -1.23874e+05 3.00067e+04 -9.38678e+04 Temperature Pressure (bar) Constr. rmsd 2.93889e+02 4.29319e+01 1.99787e-04 DD step 68879999 load imb.: force 21.2% Step Time Lambda 68880000 1377600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92424e+03 1.19585e+04 2.50973e+01 3.99791e+01 -8.90084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45371e+04 -1.51201e+04 -1.23718e+05 3.03937e+04 -9.33240e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 2.14078e+01 2.07671e-04 DD step 68884999 load imb.: force 21.4% Step Time Lambda 68885000 1377700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16727e+03 1.18805e+04 1.24420e+01 6.50329e+01 -8.94832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39591e+04 -1.50955e+04 -1.23413e+05 3.05464e+04 -9.28661e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 2.99223e-01 1.99119e-04 DD step 68889999 load imb.: force 23.6% Step Time Lambda 68890000 1377800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07179e+03 1.19954e+04 1.24960e+01 5.37770e+01 -8.89912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.51116e+04 -1.23741e+05 3.07486e+04 -9.29920e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 -6.15356e+01 1.96756e-04 DD step 68894999 load imb.: force 20.7% Step Time Lambda 68895000 1377900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99358e+03 1.18435e+04 2.56432e+01 6.29355e+01 -8.99530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38341e+04 -1.50058e+04 -1.23867e+05 3.07834e+04 -9.30838e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -4.74440e+01 2.02153e-04 DD step 68899999 load imb.: force 26.7% Step Time Lambda 68900000 1378000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88572e+03 1.22402e+04 1.44342e+01 5.47523e+01 -8.97512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44496e+04 -1.50846e+04 -1.24090e+05 3.10407e+04 -9.30496e+04 Temperature Pressure (bar) Constr. rmsd 3.04016e+02 1.61702e+01 2.02682e-04 DD step 68904999 load imb.: force 19.8% Step Time Lambda 68905000 1378100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05016e+03 1.17163e+04 5.66915e+00 4.36453e+01 -8.89776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38960e+04 -1.50550e+04 -1.23113e+05 3.07395e+04 -9.23734e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 -4.99299e+01 1.99448e-04 DD step 68909999 load imb.: force 23.1% Step Time Lambda 68910000 1378200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03491e+03 1.18010e+04 2.03845e+01 7.00950e+01 -8.94153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38214e+04 -1.50635e+04 -1.23374e+05 3.11676e+04 -9.22061e+04 Temperature Pressure (bar) Constr. rmsd 3.05259e+02 -3.66335e+01 2.07224e-04 DD step 68914999 load imb.: force 25.6% Step Time Lambda 68915000 1378300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20595e+03 1.20844e+04 1.48993e+01 6.44237e+01 -8.89593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43824e+04 -1.51880e+04 -1.23160e+05 3.05930e+04 -9.25669e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 6.24234e+01 1.99705e-04 DD step 68919999 load imb.: force 22.9% Step Time Lambda 68920000 1378400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93413e+03 1.18015e+04 3.09100e+01 5.75238e+01 -8.95547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42149e+04 -1.51230e+04 -1.24069e+05 3.08659e+04 -9.32026e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 1.90102e+01 2.16451e-04 DD step 68924999 load imb.: force 22.6% Step Time Lambda 68925000 1378500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16381e+03 1.18770e+04 1.40448e+01 4.86128e+01 -8.93900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44247e+04 -1.51538e+04 -1.23865e+05 3.05163e+04 -9.33488e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 -2.58856e+01 1.98268e-04 DD step 68929999 load imb.: force 26.4% Step Time Lambda 68930000 1378600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99511e+03 1.19858e+04 1.93744e+01 7.63136e+01 -8.94956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35638e+04 -1.49838e+04 -1.22967e+05 3.08093e+04 -9.21573e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 2.68073e+01 1.98150e-04 DD step 68934999 load imb.: force 22.3% Step Time Lambda 68935000 1378700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05277e+03 1.18909e+04 1.71198e+01 7.77705e+01 -8.95402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35904e+04 -1.51110e+04 -1.23203e+05 3.12682e+04 -9.19348e+04 Temperature Pressure (bar) Constr. rmsd 3.06244e+02 4.22483e+01 1.94117e-04 DD step 68939999 load imb.: force 25.3% Step Time Lambda 68940000 1378800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09580e+03 1.18082e+04 7.12877e+00 6.10795e+01 -8.92330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37925e+04 -1.51082e+04 -1.23161e+05 3.05372e+04 -9.26243e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -5.10877e+01 1.93261e-04 DD step 68944999 load imb.: force 21.2% Step Time Lambda 68945000 1378900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98361e+03 1.17681e+04 6.87205e+00 5.01045e+01 -8.92156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41579e+04 -1.50345e+04 -1.23599e+05 3.08416e+04 -9.27578e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 -6.25321e+01 2.09670e-04 DD step 68949999 load imb.: force 24.5% Step Time Lambda 68950000 1379000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22555e+03 1.19527e+04 2.00170e+01 5.77090e+01 -8.88119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42531e+04 -1.51741e+04 -1.22983e+05 2.99193e+04 -9.30638e+04 Temperature Pressure (bar) Constr. rmsd 2.93033e+02 1.46145e+01 1.91389e-04 DD step 68954999 load imb.: force 19.5% Step Time Lambda 68955000 1379100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19668e+03 1.18828e+04 1.91826e+01 5.25087e+01 -8.93560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36330e+04 -1.50190e+04 -1.22857e+05 3.08427e+04 -9.20141e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 -6.26640e+01 1.89925e-04 DD step 68959999 load imb.: force 30.2% Step Time Lambda 68960000 1379200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11227e+03 1.19573e+04 2.82242e+01 5.56423e+01 -8.92842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43721e+04 -1.52275e+04 -1.23730e+05 3.05990e+04 -9.31315e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 2.60976e+01 1.98536e-04 DD step 68964999 load imb.: force 22.4% Step Time Lambda 68965000 1379300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81163e+03 1.19719e+04 2.68089e+01 2.71706e+01 -8.94820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.50681e+04 -1.24144e+05 2.99029e+04 -9.42411e+04 Temperature Pressure (bar) Constr. rmsd 2.92872e+02 -5.42189e+01 2.02415e-04 DD step 68969999 load imb.: force 23.9% Step Time Lambda 68970000 1379400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15380e+03 1.18189e+04 1.18034e+01 4.63117e+01 -8.97340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32413e+04 -1.50190e+04 -1.22964e+05 3.05501e+04 -9.24135e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 3.54408e+01 2.16963e-04 DD step 68974999 load imb.: force 22.5% Step Time Lambda 68975000 1379500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07537e+03 1.20316e+04 1.71998e+01 5.99413e+01 -8.98466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41364e+04 -1.51316e+04 -1.23930e+05 3.04919e+04 -9.34386e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 4.42235e+01 2.00152e-04 DD step 68979999 load imb.: force 23.7% Step Time Lambda 68980000 1379600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25542e+03 1.17775e+04 1.25953e+01 7.98303e+01 -8.91639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37273e+04 -1.50078e+04 -1.22774e+05 3.08486e+04 -9.19250e+04 Temperature Pressure (bar) Constr. rmsd 3.02135e+02 1.26315e+01 1.97818e-04 DD step 68984999 load imb.: force 21.8% Step Time Lambda 68985000 1379700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98859e+03 1.19354e+04 3.07467e+01 6.24524e+01 -8.88428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37960e+04 -1.49277e+04 -1.22549e+05 3.02812e+04 -9.22682e+04 Temperature Pressure (bar) Constr. rmsd 2.96577e+02 -4.36170e+01 1.97006e-04 DD step 68989999 load imb.: force 25.5% Step Time Lambda 68990000 1379800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92943e+03 1.21392e+04 1.92454e+01 3.43153e+01 -8.89826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51125e+04 -1.53312e+04 -1.24304e+05 3.07191e+04 -9.35850e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 1.94235e+01 1.97409e-04 DD step 68994999 load imb.: force 24.6% Step Time Lambda 68995000 1379900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00235e+03 1.18823e+04 1.79938e+01 6.75449e+01 -8.92959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39832e+04 -1.50053e+04 -1.23314e+05 3.05366e+04 -9.27776e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 1.90873e+00 1.92105e-04 DD step 68999999 load imb.: force 23.0% Step Time Lambda 69000000 1380000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94428e+03 1.18710e+04 1.48611e+01 5.56188e+01 -8.90783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36645e+04 -1.49354e+04 -1.22792e+05 3.05335e+04 -9.22589e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -1.87662e+01 1.99031e-04 DD step 69004999 load imb.: force 25.9% Step Time Lambda 69005000 1380100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18313e+03 1.18425e+04 6.74682e+00 6.24817e+01 -9.01060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39709e+04 -1.49774e+04 -1.23959e+05 3.05762e+04 -9.33832e+04 Temperature Pressure (bar) Constr. rmsd 2.99467e+02 -5.07290e+00 2.02176e-04 DD step 69009999 load imb.: force 24.5% Step Time Lambda 69010000 1380200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21094e+03 1.16832e+04 2.22076e+01 4.38902e+01 -8.92433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35145e+04 -1.50031e+04 -1.22801e+05 3.07215e+04 -9.20791e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 6.67099e+01 2.01123e-04 DD step 69014999 load imb.: force 26.4% Step Time Lambda 69015000 1380300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22907e+03 1.20138e+04 1.47949e+01 4.75625e+01 -8.92373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36272e+04 -1.51879e+04 -1.22747e+05 3.04939e+04 -9.22533e+04 Temperature Pressure (bar) Constr. rmsd 2.98661e+02 -4.24450e+01 2.02167e-04 DD step 69019999 load imb.: force 21.7% Step Time Lambda 69020000 1380400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14620e+03 1.17596e+04 1.26054e+01 4.41960e+01 -8.99875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41544e+04 -1.50312e+04 -1.24210e+05 3.04586e+04 -9.37519e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 -8.15358e+00 2.05899e-04 DD step 69024999 load imb.: force 27.2% Step Time Lambda 69025000 1380500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07767e+03 1.18936e+04 7.38965e+00 5.30488e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42072e+04 -1.50438e+04 -1.23506e+05 3.04671e+04 -9.30389e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 1.53568e+01 1.91172e-04 DD step 69029999 load imb.: force 25.3% Step Time Lambda 69030000 1380600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00715e+03 1.19100e+04 1.41205e+01 5.53034e+01 -8.92742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38638e+04 -1.50136e+04 -1.23165e+05 3.05175e+04 -9.26475e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -9.49892e+01 1.91026e-04 DD step 69034999 load imb.: force 23.1% Step Time Lambda 69035000 1380700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.20742e+04 1.94879e+01 4.64066e+01 -8.92131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43961e+04 -1.50337e+04 -1.23518e+05 3.04377e+04 -9.30807e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 1.99928e+01 2.01743e-04 DD step 69039999 load imb.: force 24.8% Step Time Lambda 69040000 1380800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18040e+03 1.16923e+04 2.89403e+01 5.66263e+01 -8.84220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38721e+04 -1.50252e+04 -1.22361e+05 3.01125e+04 -9.22486e+04 Temperature Pressure (bar) Constr. rmsd 2.94925e+02 8.94522e+01 1.84642e-04 DD step 69044999 load imb.: force 25.9% Step Time Lambda 69045000 1380900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.18452e+04 1.45354e+01 6.28788e+01 -8.93635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36736e+04 -1.50238e+04 -1.23096e+05 3.03511e+04 -9.27454e+04 Temperature Pressure (bar) Constr. rmsd 2.97262e+02 1.63988e+01 1.95526e-04 Writing checkpoint, step 69049495 at Thu Apr 2 18:52:57 2015 DD step 69049999 load imb.: force 31.3% Step Time Lambda 69050000 1381000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13129e+03 1.19718e+04 2.63675e+01 5.66507e+01 -8.92280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38782e+04 -1.51246e+04 -1.23045e+05 3.05147e+04 -9.25300e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 -5.11701e+01 1.92817e-04 DD step 69054999 load imb.: force 22.3% Step Time Lambda 69055000 1381100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07094e+03 1.18946e+04 2.49679e+01 5.12176e+01 -8.90021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36356e+04 -1.50929e+04 -1.22689e+05 3.06913e+04 -9.19976e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 -4.61356e+01 1.95850e-04 DD step 69059999 load imb.: force 20.3% Step Time Lambda 69060000 1381200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17068e+03 1.18791e+04 1.48930e+01 5.34884e+01 -8.91533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44592e+04 -1.50727e+04 -1.23567e+05 3.07772e+04 -9.27898e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 2.35506e+00 2.07422e-04 DD step 69064999 load imb.: force 22.4% Step Time Lambda 69065000 1381300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95818e+03 1.18755e+04 9.94471e+00 6.23285e+01 -8.95014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42675e+04 -1.49963e+04 -1.23859e+05 3.01330e+04 -9.37263e+04 Temperature Pressure (bar) Constr. rmsd 2.95125e+02 1.05346e+02 1.93310e-04 DD step 69069999 load imb.: force 24.1% Step Time Lambda 69070000 1381400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97558e+03 1.18663e+04 1.36209e+01 6.68637e+01 -8.97423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37997e+04 -1.49848e+04 -1.23605e+05 3.07050e+04 -9.28995e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 7.94041e+01 1.86380e-04 DD step 69074999 load imb.: force 28.4% Step Time Lambda 69075000 1381500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24882e+03 1.20844e+04 2.21589e+01 5.36397e+01 -8.86829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.51186e+04 -1.23017e+05 3.00946e+04 -9.29222e+04 Temperature Pressure (bar) Constr. rmsd 2.94750e+02 -1.08692e+02 1.98987e-04 DD step 69079999 load imb.: force 20.7% Step Time Lambda 69080000 1381600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07797e+03 1.18433e+04 2.36438e+01 4.19501e+01 -8.95948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35301e+04 -1.49094e+04 -1.23047e+05 3.05371e+04 -9.25103e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 4.54763e+01 1.99436e-04 DD step 69084999 load imb.: force 22.8% Step Time Lambda 69085000 1381700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16478e+03 1.18259e+04 1.70200e+01 5.18590e+01 -8.93642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40493e+04 -1.50176e+04 -1.23372e+05 3.06078e+04 -9.27638e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 -4.33174e+01 1.97583e-04 DD step 69089999 load imb.: force 27.4% Step Time Lambda 69090000 1381800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31616e+03 1.19286e+04 1.64943e+01 5.25092e+01 -8.87980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40231e+04 -1.50894e+04 -1.22597e+05 3.02210e+04 -9.23758e+04 Temperature Pressure (bar) Constr. rmsd 2.95988e+02 -4.58765e+01 1.93686e-04 DD step 69094999 load imb.: force 21.0% Step Time Lambda 69095000 1381900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20538e+03 1.16437e+04 1.17350e+01 9.39076e+01 -8.84744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33774e+04 -1.49907e+04 -1.21888e+05 3.13791e+04 -9.05088e+04 Temperature Pressure (bar) Constr. rmsd 3.07330e+02 8.17338e+01 1.98337e-04 DD step 69099999 load imb.: force 21.9% Step Time Lambda 69100000 1382000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04321e+03 1.19725e+04 1.31509e+01 6.76133e+01 -8.92974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37201e+04 -1.50617e+04 -1.22983e+05 3.07428e+04 -9.22399e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 1.40046e+01 1.90976e-04 DD step 69104999 load imb.: force 23.1% Step Time Lambda 69105000 1382100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97874e+03 1.20060e+04 2.03023e+01 9.44659e+01 -8.93014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34985e+04 -1.50211e+04 -1.22722e+05 3.06193e+04 -9.21022e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 -6.67645e+01 1.97766e-04 DD step 69109999 load imb.: force 20.4% Step Time Lambda 69110000 1382200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89799e+03 1.20414e+04 9.67198e+00 5.33913e+01 -8.90765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40307e+04 -1.49329e+04 -1.23038e+05 3.04797e+04 -9.25579e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 6.95663e+01 1.94499e-04 DD step 69114999 load imb.: force 26.0% Step Time Lambda 69115000 1382300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11404e+03 1.21410e+04 1.75401e+01 5.91461e+01 -8.98786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44067e+04 -1.51876e+04 -1.24141e+05 3.07289e+04 -9.34121e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 -1.01195e+01 2.02781e-04 DD step 69119999 load imb.: force 30.3% Step Time Lambda 69120000 1382400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94595e+03 1.18661e+04 1.62168e+01 5.62682e+01 -8.87359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43702e+04 -1.50800e+04 -1.23302e+05 3.04856e+04 -9.28159e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 1.08447e+02 1.96389e-04 DD step 69124999 load imb.: force 21.8% Step Time Lambda 69125000 1382500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13489e+03 1.19335e+04 2.02805e+01 5.71703e+01 -8.94873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35257e+04 -1.50088e+04 -1.22876e+05 3.06732e+04 -9.22028e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 -4.97473e+01 1.94647e-04 DD step 69129999 load imb.: force 23.4% Step Time Lambda 69130000 1382600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96060e+03 1.20169e+04 1.58749e+01 5.21278e+01 -8.88450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47435e+04 -1.50696e+04 -1.23613e+05 3.06322e+04 -9.29805e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 1.76380e+01 2.07297e-04 DD step 69134999 load imb.: force 22.3% Step Time Lambda 69135000 1382700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10349e+03 1.21655e+04 3.47083e+01 4.02835e+01 -8.88693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51096e+04 -1.51866e+04 -1.23822e+05 3.10131e+04 -9.28084e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 1.07464e+02 2.03394e-04 DD step 69139999 load imb.: force 23.4% Step Time Lambda 69140000 1382800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98992e+03 1.19138e+04 3.18020e+01 5.02686e+01 -8.88133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37960e+04 -1.50462e+04 -1.22670e+05 3.06689e+04 -9.20008e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 -8.26636e+01 1.99764e-04 DD step 69144999 load imb.: force 25.1% Step Time Lambda 69145000 1382900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05275e+03 1.20648e+04 2.92641e+01 6.25909e+01 -8.90627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41903e+04 -1.52274e+04 -1.23271e+05 3.06368e+04 -9.26341e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 1.86657e+01 1.91088e-04 DD step 69149999 load imb.: force 30.2% Step Time Lambda 69150000 1383000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99695e+03 1.19985e+04 1.11492e+01 7.46673e+01 -8.86818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41929e+04 -1.51590e+04 -1.22952e+05 3.08666e+04 -9.20859e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 -4.73310e+01 1.99563e-04 DD step 69154999 load imb.: force 23.9% Step Time Lambda 69155000 1383100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09763e+03 1.17572e+04 1.05695e+01 6.90811e+01 -8.88994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35349e+04 -1.49538e+04 -1.22454e+05 3.06500e+04 -9.18036e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 9.36737e+01 1.89621e-04 DD step 69159999 load imb.: force 21.4% Step Time Lambda 69160000 1383200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34709e+03 1.19849e+04 1.72388e+01 6.46648e+01 -8.90428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42778e+04 -1.50931e+04 -1.23000e+05 3.07161e+04 -9.22836e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 2.12331e+01 1.87707e-04 DD step 69164999 load imb.: force 23.9% Step Time Lambda 69165000 1383300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17619e+03 1.19985e+04 2.16715e+01 5.01833e+01 -8.90991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34297e+04 -1.50270e+04 -1.22309e+05 3.09103e+04 -9.13991e+04 Temperature Pressure (bar) Constr. rmsd 3.02739e+02 -5.74211e+01 1.94774e-04 DD step 69169999 load imb.: force 24.1% Step Time Lambda 69170000 1383400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07904e+03 1.18451e+04 1.77028e+01 7.20949e+01 -8.93907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43415e+04 -1.50642e+04 -1.23782e+05 3.13416e+04 -9.24408e+04 Temperature Pressure (bar) Constr. rmsd 3.06963e+02 -3.91282e+01 2.04062e-04 DD step 69174999 load imb.: force 27.8% Step Time Lambda 69175000 1383500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14268e+03 1.20407e+04 2.03222e+01 7.61020e+01 -8.94228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42302e+04 -1.51581e+04 -1.23531e+05 3.07726e+04 -9.27588e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 8.22534e-01 1.90029e-04 DD step 69179999 load imb.: force 26.7% Step Time Lambda 69180000 1383600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31467e+03 1.18457e+04 1.29905e+01 8.37648e+01 -8.92641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40262e+04 -1.52185e+04 -1.23252e+05 3.05144e+04 -9.27372e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 5.06031e+01 1.95698e-04 DD step 69184999 load imb.: force 22.3% Step Time Lambda 69185000 1383700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02058e+03 1.19753e+04 2.12429e+01 6.16840e+01 -8.91657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44188e+04 -1.49933e+04 -1.23499e+05 3.00602e+04 -9.34388e+04 Temperature Pressure (bar) Constr. rmsd 2.94412e+02 4.30377e+01 1.90680e-04 DD step 69189999 load imb.: force 25.0% Step Time Lambda 69190000 1383800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88864e+03 1.17503e+04 2.15508e+01 4.87850e+01 -8.98510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32448e+04 -1.48530e+04 -1.23239e+05 3.03979e+04 -9.28415e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 -2.37127e+00 1.82650e-04 DD step 69194999 load imb.: force 23.9% Step Time Lambda 69195000 1383900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13395e+03 1.19340e+04 2.05657e+01 4.79385e+01 -8.91276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38859e+04 -1.50149e+04 -1.22892e+05 3.10827e+04 -9.18093e+04 Temperature Pressure (bar) Constr. rmsd 3.04427e+02 -8.23722e+01 2.00421e-04 DD step 69199999 load imb.: force 24.8% Step Time Lambda 69200000 1384000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86338e+03 1.19011e+04 1.88297e+01 8.34902e+01 -8.89236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42671e+04 -1.49279e+04 -1.23252e+05 3.05132e+04 -9.27387e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 1.05503e+01 1.97328e-04 DD step 69204999 load imb.: force 25.2% Step Time Lambda 69205000 1384100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93529e+03 1.17777e+04 4.06283e+01 5.78003e+01 -8.94215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33846e+04 -1.49562e+04 -1.22951e+05 3.08603e+04 -9.20905e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 -5.22000e+01 1.92530e-04 DD step 69209999 load imb.: force 23.2% Step Time Lambda 69210000 1384200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02103e+03 1.18283e+04 1.07859e+01 5.89749e+01 -8.92944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35301e+04 -1.50514e+04 -1.22957e+05 3.03432e+04 -9.26136e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 -1.29278e+02 2.01766e-04 DD step 69214999 load imb.: force 23.2% Step Time Lambda 69215000 1384300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18143e+03 1.20591e+04 2.29894e+01 5.03029e+01 -8.85778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41813e+04 -1.50802e+04 -1.22525e+05 3.07127e+04 -9.18127e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 1.01415e+02 1.97868e-04 DD step 69219999 load imb.: force 28.3% Step Time Lambda 69220000 1384400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96811e+03 1.17310e+04 1.49273e+01 5.90248e+01 -8.88366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38423e+04 -1.49634e+04 -1.22869e+05 3.03842e+04 -9.24850e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 2.02939e+01 1.88012e-04 DD step 69224999 load imb.: force 25.5% Step Time Lambda 69225000 1384500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95314e+03 1.17585e+04 2.12846e+01 6.50442e+01 -8.95262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36810e+04 -1.50437e+04 -1.23453e+05 3.04377e+04 -9.30153e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 -1.04677e+02 1.88061e-04 DD step 69229999 load imb.: force 31.5% Step Time Lambda 69230000 1384600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96933e+03 1.17937e+04 2.12189e+01 7.02189e+01 -8.92859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34914e+04 -1.49515e+04 -1.22874e+05 3.03289e+04 -9.25454e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 -1.25133e+02 1.96453e-04 DD step 69234999 load imb.: force 24.8% Step Time Lambda 69235000 1384700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85049e+03 1.18690e+04 4.89671e+01 7.59608e+01 -8.84456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41481e+04 -1.50750e+04 -1.22824e+05 3.09126e+04 -9.19118e+04 Temperature Pressure (bar) Constr. rmsd 3.02762e+02 3.47461e+01 1.95869e-04 DD step 69239999 load imb.: force 21.1% Step Time Lambda 69240000 1384800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04209e+03 1.18238e+04 1.12414e+01 5.72564e+01 -8.89816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35340e+04 -1.49817e+04 -1.22563e+05 3.12502e+04 -9.13128e+04 Temperature Pressure (bar) Constr. rmsd 3.06068e+02 -5.29353e+01 1.99143e-04 DD step 69244999 load imb.: force 21.5% Step Time Lambda 69245000 1384900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91900e+03 1.18409e+04 2.94073e+01 6.58776e+01 -8.92424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36424e+04 -1.48639e+04 -1.22893e+05 3.08754e+04 -9.20180e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 -2.97506e+01 1.88857e-04 DD step 69249999 load imb.: force 27.4% Step Time Lambda 69250000 1385000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05087e+03 1.19132e+04 2.49578e+01 5.86921e+01 -8.92968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.50651e+04 -1.23404e+05 3.06260e+04 -9.27783e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 -3.20582e+01 1.83730e-04 DD step 69254999 load imb.: force 22.1% Step Time Lambda 69255000 1385100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94290e+03 1.18431e+04 1.54487e+01 7.28150e+01 -8.94166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38372e+04 -1.50879e+04 -1.23467e+05 3.06545e+04 -9.28129e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 -1.07742e+01 2.08587e-04 DD step 69259999 load imb.: force 24.0% Step Time Lambda 69260000 1385200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09426e+03 1.20404e+04 1.54950e+01 5.02693e+01 -8.95798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38680e+04 -1.51501e+04 -1.23397e+05 3.07740e+04 -9.26235e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 -4.71807e+01 2.09146e-04 DD step 69264999 load imb.: force 22.1% Step Time Lambda 69265000 1385300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99746e+03 1.17996e+04 2.15678e+01 6.91725e+01 -8.97111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39125e+04 -1.47869e+04 -1.23523e+05 3.12117e+04 -9.23111e+04 Temperature Pressure (bar) Constr. rmsd 3.05691e+02 1.03749e+02 1.97152e-04 DD step 69269999 load imb.: force 28.5% Step Time Lambda 69270000 1385400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01538e+03 1.16092e+04 2.81262e+01 5.37485e+01 -8.96485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36985e+04 -1.49720e+04 -1.23613e+05 3.07069e+04 -9.29056e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 1.26621e+01 1.93581e-04 DD step 69274999 load imb.: force 25.9% Step Time Lambda 69275000 1385500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29300e+03 1.17579e+04 2.37609e+01 8.09463e+01 -8.90568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41827e+04 -1.51815e+04 -1.23265e+05 3.04221e+04 -9.28434e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 -3.21867e+00 2.00564e-04 DD step 69279999 load imb.: force 23.8% Step Time Lambda 69280000 1385600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21642e+03 1.17971e+04 1.81040e+01 6.04040e+01 -8.93915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38738e+04 -1.50326e+04 -1.23206e+05 3.10027e+04 -9.22032e+04 Temperature Pressure (bar) Constr. rmsd 3.03644e+02 -2.08509e+00 2.01297e-04 DD step 69284999 load imb.: force 21.7% Step Time Lambda 69285000 1385700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07904e+03 1.20213e+04 9.45495e+00 4.08399e+01 -8.95142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.50835e+04 -1.23876e+05 3.07321e+04 -9.31441e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 8.78588e+01 1.89821e-04 DD step 69289999 load imb.: force 27.4% Step Time Lambda 69290000 1385800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06728e+03 1.21745e+04 2.01204e+01 6.55827e+01 -8.94368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40051e+04 -1.51027e+04 -1.23217e+05 3.07505e+04 -9.24666e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -1.02178e+02 2.00484e-04 DD step 69294999 load imb.: force 31.4% Step Time Lambda 69295000 1385900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96526e+03 1.19622e+04 1.41924e+01 6.55766e+01 -8.89533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44551e+04 -1.51385e+04 -1.23540e+05 3.05742e+04 -9.29655e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 7.13040e+01 2.08404e-04 DD step 69299999 load imb.: force 25.0% Step Time Lambda 69300000 1386000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04732e+03 1.20110e+04 1.04258e+01 5.14431e+01 -8.88785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41017e+04 -1.50854e+04 -1.22945e+05 3.06759e+04 -9.22694e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 1.00815e+02 1.90913e-04 DD step 69304999 load imb.: force 24.0% Step Time Lambda 69305000 1386100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05838e+03 1.19906e+04 2.78333e+01 5.46972e+01 -8.92003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45410e+04 -1.50084e+04 -1.23618e+05 3.06475e+04 -9.29707e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 3.98779e+01 1.98103e-04 DD step 69309999 load imb.: force 22.0% Step Time Lambda 69310000 1386200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00641e+03 1.20730e+04 1.74929e+01 4.44101e+01 -8.94296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42557e+04 -1.51351e+04 -1.23679e+05 3.03467e+04 -9.33324e+04 Temperature Pressure (bar) Constr. rmsd 2.97219e+02 -3.78105e+01 1.99346e-04 DD step 69314999 load imb.: force 22.7% Step Time Lambda 69315000 1386300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12481e+03 1.19070e+04 1.35455e+01 4.17819e+01 -8.93230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38976e+04 -1.50856e+04 -1.23219e+05 3.01053e+04 -9.31138e+04 Temperature Pressure (bar) Constr. rmsd 2.94855e+02 5.52985e+01 2.00849e-04 DD step 69319999 load imb.: force 25.2% Step Time Lambda 69320000 1386400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10613e+03 1.18402e+04 7.82204e+00 4.79256e+01 -8.91972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38597e+04 -1.50628e+04 -1.23118e+05 3.05227e+04 -9.25948e+04 Temperature Pressure (bar) Constr. rmsd 2.98943e+02 5.34377e+01 2.00678e-04 DD step 69324999 load imb.: force 23.7% Step Time Lambda 69325000 1386500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25853e+03 1.19101e+04 1.52626e+01 6.12534e+01 -9.02998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34899e+04 -1.51445e+04 -1.23689e+05 3.02660e+04 -9.34230e+04 Temperature Pressure (bar) Constr. rmsd 2.96429e+02 -5.32940e+01 1.84235e-04 DD step 69329999 load imb.: force 27.0% Step Time Lambda 69330000 1386600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07186e+03 1.18979e+04 2.37023e+01 5.43338e+01 -8.95669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44491e+04 -1.51005e+04 -1.24069e+05 3.06821e+04 -9.33868e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 9.80849e+01 1.84792e-04 DD step 69334999 load imb.: force 23.5% Step Time Lambda 69335000 1386700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16651e+03 1.21058e+04 9.26031e+00 5.06177e+01 -8.95344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45305e+04 -1.51918e+04 -1.23925e+05 3.05281e+04 -9.33966e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 1.87692e+01 1.93077e-04 DD step 69339999 load imb.: force 24.2% Step Time Lambda 69340000 1386800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20023e+03 1.20170e+04 9.80668e+00 5.82012e+01 -8.92114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42067e+04 -1.50657e+04 -1.23199e+05 3.04014e+04 -9.27972e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 9.71603e+00 1.97844e-04 DD step 69344999 load imb.: force 25.1% Step Time Lambda 69345000 1386900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04276e+03 1.18927e+04 1.88563e+01 4.70581e+01 -8.92189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42252e+04 -1.50455e+04 -1.23488e+05 3.07497e+04 -9.27386e+04 Temperature Pressure (bar) Constr. rmsd 3.01166e+02 1.26467e+02 1.96123e-04 DD step 69349999 load imb.: force 24.4% Step Time Lambda 69350000 1387000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85566e+03 1.20580e+04 1.37194e+01 5.95511e+01 -8.90189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42008e+04 -1.49589e+04 -1.23192e+05 3.08926e+04 -9.22992e+04 Temperature Pressure (bar) Constr. rmsd 3.02565e+02 -9.86599e+00 1.87469e-04 DD step 69354999 load imb.: force 26.5% Step Time Lambda 69355000 1387100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09833e+03 1.19200e+04 2.31366e+01 4.79766e+01 -8.98332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39779e+04 -1.51222e+04 -1.23844e+05 3.08690e+04 -9.29748e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 2.78480e+01 1.93805e-04 DD step 69359999 load imb.: force 29.7% Step Time Lambda 69360000 1387200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07231e+03 1.18336e+04 1.18930e+01 8.08711e+01 -8.90774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33030e+04 -1.49743e+04 -1.22356e+05 3.06984e+04 -9.16577e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 -2.16024e+01 1.99107e-04 DD step 69364999 load imb.: force 24.6% Step Time Lambda 69365000 1387300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20528e+03 1.17709e+04 1.11345e+01 6.38116e+01 -8.95724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39195e+04 -1.50970e+04 -1.23538e+05 3.11837e+04 -9.23540e+04 Temperature Pressure (bar) Constr. rmsd 3.05416e+02 6.37925e+00 2.02555e-04 DD step 69369999 load imb.: force 22.6% Step Time Lambda 69370000 1387400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00350e+03 1.17748e+04 7.53619e+00 3.98806e+01 -8.85135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43738e+04 -1.50494e+04 -1.23111e+05 3.08610e+04 -9.22499e+04 Temperature Pressure (bar) Constr. rmsd 3.02256e+02 1.44919e+02 2.10248e-04 DD step 69374999 load imb.: force 19.8% Step Time Lambda 69375000 1387500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16262e+03 1.20188e+04 1.23446e+01 4.93042e+01 -8.95669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40106e+04 -1.51674e+04 -1.23502e+05 3.07825e+04 -9.27192e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -1.59054e+01 1.95229e-04 DD step 69379999 load imb.: force 26.4% Step Time Lambda 69380000 1387600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11009e+03 1.19282e+04 2.23394e+01 6.34399e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51255e+04 -1.50897e+04 -1.24292e+05 3.05749e+04 -9.37173e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 7.12268e+01 1.94587e-04 DD step 69384999 load imb.: force 21.2% Step Time Lambda 69385000 1387700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96586e+03 1.17424e+04 3.46505e+01 5.49211e+01 -8.95489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41022e+04 -1.49188e+04 -1.23772e+05 3.04272e+04 -9.33449e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 2.41060e+00 1.93970e-04 DD step 69389999 load imb.: force 26.9% Step Time Lambda 69390000 1387800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93677e+03 1.18788e+04 2.41005e+01 4.85988e+01 -8.98289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33033e+04 -1.48914e+04 -1.23135e+05 3.10290e+04 -9.21062e+04 Temperature Pressure (bar) Constr. rmsd 3.03902e+02 -3.35482e+01 1.99687e-04 DD step 69394999 load imb.: force 26.2% Step Time Lambda 69395000 1387900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02285e+03 1.19319e+04 1.17349e+01 4.77225e+01 -8.97894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38901e+04 -1.50043e+04 -1.23670e+05 3.06437e+04 -9.30259e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 -3.35783e+01 1.94136e-04 DD step 69399999 load imb.: force 21.5% Step Time Lambda 69400000 1388000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16028e+03 1.17860e+04 1.62149e+01 7.01225e+01 -8.96383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38633e+04 -1.51357e+04 -1.23605e+05 3.01818e+04 -9.34229e+04 Temperature Pressure (bar) Constr. rmsd 2.95604e+02 2.78817e+01 1.97648e-04 DD step 69404999 load imb.: force 29.1% Step Time Lambda 69405000 1388100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98651e+03 1.19348e+04 1.42897e+01 5.39184e+01 -8.90846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41387e+04 -1.50710e+04 -1.23305e+05 3.05749e+04 -9.27298e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 6.04172e+01 2.07954e-04 DD step 69409999 load imb.: force 26.9% Step Time Lambda 69410000 1388200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15730e+03 1.19045e+04 2.62634e+01 5.51890e+01 -8.96740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43339e+04 -1.51416e+04 -1.24006e+05 3.10251e+04 -9.29812e+04 Temperature Pressure (bar) Constr. rmsd 3.03863e+02 2.72973e+01 1.96669e-04 DD step 69414999 load imb.: force 23.5% Step Time Lambda 69415000 1388300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77716e+03 1.19372e+04 1.60329e+01 4.90126e+01 -8.99712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35147e+04 -1.49078e+04 -1.23614e+05 3.06449e+04 -9.29694e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 -1.37034e+02 1.99098e-04 DD step 69419999 load imb.: force 20.5% Step Time Lambda 69420000 1388400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97049e+03 1.21133e+04 1.04543e+01 4.98170e+01 -8.88951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41288e+04 -1.51626e+04 -1.23042e+05 3.06149e+04 -9.24275e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 -5.59451e+01 2.10336e-04 DD step 69424999 load imb.: force 26.6% Step Time Lambda 69425000 1388500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10725e+03 1.18783e+04 2.26147e+01 5.25103e+01 -8.91286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41085e+04 -1.50982e+04 -1.23275e+05 3.03933e+04 -9.28813e+04 Temperature Pressure (bar) Constr. rmsd 2.97676e+02 5.72194e+01 1.91566e-04 DD step 69429999 load imb.: force 27.0% Step Time Lambda 69430000 1388600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14495e+03 1.20110e+04 1.50083e+01 4.70225e+01 -8.92266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43226e+04 -1.50980e+04 -1.23429e+05 3.11881e+04 -9.22412e+04 Temperature Pressure (bar) Constr. rmsd 3.05460e+02 8.47596e-01 2.02896e-04 DD step 69434999 load imb.: force 26.8% Step Time Lambda 69435000 1388700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93744e+03 1.16371e+04 8.64111e+00 5.75044e+01 -8.94883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34381e+04 -1.48216e+04 -1.23107e+05 3.08345e+04 -9.22728e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -3.72078e+01 1.93130e-04 DD step 69439999 load imb.: force 26.6% Step Time Lambda 69440000 1388800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06302e+03 1.19315e+04 1.41572e+01 7.62039e+01 -8.94716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41911e+04 -1.51256e+04 -1.23703e+05 3.06923e+04 -9.30111e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 4.69958e+01 1.94603e-04 DD step 69444999 load imb.: force 23.9% Step Time Lambda 69445000 1388900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05046e+03 1.19963e+04 2.65573e+01 7.39944e+01 -8.94446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41147e+04 -1.49907e+04 -1.23403e+05 3.09190e+04 -9.24837e+04 Temperature Pressure (bar) Constr. rmsd 3.02824e+02 8.83068e+01 1.89013e-04 DD step 69449999 load imb.: force 25.1% Step Time Lambda 69450000 1389000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97435e+03 1.16753e+04 2.69616e+01 6.70500e+01 -8.97641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28754e+04 -1.49917e+04 -1.22888e+05 3.09474e+04 -9.19402e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 -7.80782e+00 1.95795e-04 DD step 69454999 load imb.: force 23.4% Step Time Lambda 69455000 1389100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99414e+03 1.20598e+04 1.86308e+01 5.64442e+01 -8.89987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41693e+04 -1.51040e+04 -1.23143e+05 3.04855e+04 -9.26575e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 1.89183e+01 1.85501e-04 DD step 69459999 load imb.: force 24.7% Step Time Lambda 69460000 1389200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90841e+03 1.19149e+04 1.27233e+01 6.32341e+01 -8.90489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37224e+04 -1.48882e+04 -1.22760e+05 3.03643e+04 -9.23960e+04 Temperature Pressure (bar) Constr. rmsd 2.97391e+02 -3.17523e+01 2.09526e-04 DD step 69464999 load imb.: force 27.2% Step Time Lambda 69465000 1389300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17618e+03 1.21590e+04 1.74831e+01 4.59277e+01 -8.98085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45541e+04 -1.51211e+04 -1.24085e+05 3.06335e+04 -9.34516e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 5.21916e+00 1.85911e-04 DD step 69469999 load imb.: force 24.6% Step Time Lambda 69470000 1389400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07236e+03 1.20214e+04 1.57539e+01 5.25253e+01 -8.99893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39486e+04 -1.51652e+04 -1.23941e+05 3.10397e+04 -9.29014e+04 Temperature Pressure (bar) Constr. rmsd 3.04006e+02 3.12678e+01 1.97307e-04 DD step 69474999 load imb.: force 26.9% Step Time Lambda 69475000 1389500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08811e+03 1.20329e+04 1.10246e+01 7.61728e+01 -8.91787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40136e+04 -1.49648e+04 -1.22949e+05 3.04609e+04 -9.24880e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 8.34807e+01 1.83149e-04 DD step 69479999 load imb.: force 24.6% Step Time Lambda 69480000 1389600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02392e+03 1.17301e+04 1.19405e+01 5.75435e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38649e+04 -1.49432e+04 -1.23366e+05 3.08426e+04 -9.25239e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 9.75015e+01 1.95834e-04 DD step 69484999 load imb.: force 29.8% Step Time Lambda 69485000 1389700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20167e+03 1.20061e+04 1.34092e+01 5.23409e+01 -8.97020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41112e+04 -1.50522e+04 -1.23592e+05 3.09485e+04 -9.26435e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 1.23551e+01 2.10659e-04 DD step 69489999 load imb.: force 27.3% Step Time Lambda 69490000 1389800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11715e+03 1.19066e+04 2.12522e+01 6.92715e+01 -9.00499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33907e+04 -1.50504e+04 -1.23377e+05 3.01186e+04 -9.32582e+04 Temperature Pressure (bar) Constr. rmsd 2.94984e+02 3.65500e+01 1.85366e-04 DD step 69494999 load imb.: force 26.0% Step Time Lambda 69495000 1389900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97344e+03 1.18415e+04 6.13284e+00 5.46313e+01 -8.96278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40224e+04 -1.48539e+04 -1.23628e+05 3.10864e+04 -9.25421e+04 Temperature Pressure (bar) Constr. rmsd 3.04463e+02 3.68848e+01 2.08438e-04 DD step 69499999 load imb.: force 24.0% Step Time Lambda 69500000 1390000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08749e+03 1.16085e+04 1.85320e+01 4.71904e+01 -8.92840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34209e+04 -1.48872e+04 -1.22830e+05 3.05007e+04 -9.23296e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 -5.32103e+01 1.93482e-04 Writing checkpoint, step 69504405 at Thu Apr 2 19:07:57 2015 DD step 69504999 load imb.: force 24.4% Step Time Lambda 69505000 1390100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10799e+03 1.18978e+04 3.05560e+01 9.93042e+01 -8.89583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43064e+04 -1.51203e+04 -1.23249e+05 3.03959e+04 -9.28534e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 1.68644e+01 1.92456e-04 DD step 69509999 load imb.: force 22.2% Step Time Lambda 69510000 1390200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11311e+03 1.19884e+04 2.11920e+01 7.72173e+01 -8.96626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.50608e+04 -1.23689e+05 3.02231e+04 -9.34656e+04 Temperature Pressure (bar) Constr. rmsd 2.96008e+02 -5.55049e+01 1.92872e-04 DD step 69514999 load imb.: force 24.9% Step Time Lambda 69515000 1390300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07638e+03 1.18870e+04 2.08363e+01 5.05583e+01 -8.94983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43890e+04 -1.50806e+04 -1.23933e+05 3.08119e+04 -9.31213e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 -3.05823e+01 1.95512e-04 DD step 69519999 load imb.: force 23.3% Step Time Lambda 69520000 1390400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94654e+03 1.19406e+04 9.81962e+00 5.85599e+01 -8.92761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32116e+04 -1.49859e+04 -1.22518e+05 3.07105e+04 -9.18076e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 1.02787e+00 1.96610e-04 DD step 69524999 load imb.: force 21.9% Step Time Lambda 69525000 1390500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10015e+03 1.18827e+04 2.58382e+01 3.88055e+01 -8.92135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41793e+04 -1.51490e+04 -1.23494e+05 3.05385e+04 -9.29557e+04 Temperature Pressure (bar) Constr. rmsd 2.99098e+02 -3.55558e+01 2.03586e-04 DD step 69529999 load imb.: force 28.3% Step Time Lambda 69530000 1390600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07352e+03 1.19253e+04 1.14884e+01 6.29622e+01 -8.91187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42133e+04 -1.51408e+04 -1.23400e+05 3.04679e+04 -9.29317e+04 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 -1.11397e+02 1.95099e-04 DD step 69534999 load imb.: force 28.9% Step Time Lambda 69535000 1390700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08505e+03 1.15209e+04 1.58705e+01 8.83783e+01 -8.91255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33051e+04 -1.47355e+04 -1.22456e+05 3.09614e+04 -9.14946e+04 Temperature Pressure (bar) Constr. rmsd 3.03239e+02 5.65660e+01 2.02064e-04 DD step 69539999 load imb.: force 29.4% Step Time Lambda 69540000 1390800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05424e+03 1.20463e+04 1.28772e+01 5.72504e+01 -8.91243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43131e+04 -1.51982e+04 -1.23465e+05 3.05899e+04 -9.28750e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 4.02305e+01 1.91836e-04 DD step 69544999 load imb.: force 23.2% Step Time Lambda 69545000 1390900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02749e+03 1.18690e+04 1.66714e+01 4.69383e+01 -8.95609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33361e+04 -1.50836e+04 -1.23021e+05 3.02615e+04 -9.27591e+04 Temperature Pressure (bar) Constr. rmsd 2.96384e+02 -4.68239e+01 1.99214e-04 DD step 69549999 load imb.: force 26.2% Step Time Lambda 69550000 1391000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05320e+03 1.21272e+04 1.45774e+01 5.12576e+01 -8.90254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45761e+04 -1.50861e+04 -1.23441e+05 3.05488e+04 -9.28925e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 3.26355e+01 1.93317e-04 DD step 69554999 load imb.: force 26.6% Step Time Lambda 69555000 1391100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99898e+03 1.20156e+04 1.66499e+01 3.99747e+01 -8.93990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40809e+04 -1.50179e+04 -1.23427e+05 3.03435e+04 -9.30830e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 7.43403e+01 1.94586e-04 DD step 69559999 load imb.: force 22.2% Step Time Lambda 69560000 1391200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01792e+03 1.17659e+04 2.59422e+01 5.49119e+01 -8.97935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36663e+04 -1.49229e+04 -1.23518e+05 3.05214e+04 -9.29966e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 -9.79545e+01 1.99730e-04 DD step 69564999 load imb.: force 22.3% Step Time Lambda 69565000 1391300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30272e+03 1.19715e+04 1.57563e+01 3.62494e+01 -8.93091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44410e+04 -1.50982e+04 -1.23522e+05 3.08838e+04 -9.26382e+04 Temperature Pressure (bar) Constr. rmsd 3.02480e+02 2.89495e+01 1.95947e-04 DD step 69569999 load imb.: force 21.5% Step Time Lambda 69570000 1391400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96234e+03 1.18333e+04 1.96497e+01 5.26579e+01 -8.95292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42982e+04 -1.48899e+04 -1.23849e+05 3.11996e+04 -9.26497e+04 Temperature Pressure (bar) Constr. rmsd 3.05572e+02 -1.07803e+01 2.10821e-04 DD step 69574999 load imb.: force 27.3% Step Time Lambda 69575000 1391500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11857e+03 1.19776e+04 1.46256e+01 5.51660e+01 -8.85805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46240e+04 -1.51285e+04 -1.23167e+05 3.07471e+04 -9.24199e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 -2.23518e+00 1.85835e-04 DD step 69579999 load imb.: force 21.4% Step Time Lambda 69580000 1391600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12954e+03 1.18357e+04 9.63451e+00 5.68014e+01 -8.94622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47408e+04 -1.51596e+04 -1.24331e+05 3.07850e+04 -9.35459e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 -9.87888e+00 1.98473e-04 DD step 69584999 load imb.: force 33.9% Step Time Lambda 69585000 1391700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11990e+03 1.18634e+04 1.65791e+01 4.92427e+01 -8.99347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42055e+04 -1.49837e+04 -1.24075e+05 3.04718e+04 -9.36029e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 6.23489e+01 1.97826e-04 DD step 69589999 load imb.: force 27.8% Step Time Lambda 69590000 1391800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20746e+03 1.20326e+04 1.75112e+01 6.75831e+01 -8.94784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43261e+04 -1.50834e+04 -1.23563e+05 3.06372e+04 -9.29256e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 -1.08218e+02 2.03897e-04 DD step 69594999 load imb.: force 29.6% Step Time Lambda 69595000 1391900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11364e+03 1.20924e+04 1.39962e+01 6.04050e+01 -8.94627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41389e+04 -1.50386e+04 -1.23360e+05 3.06913e+04 -9.26683e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 -1.30507e+02 1.92243e-04 DD step 69599999 load imb.: force 21.7% Step Time Lambda 69600000 1392000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10247e+03 1.17944e+04 2.89036e+01 8.56271e+01 -8.94630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46637e+04 -1.51523e+04 -1.24268e+05 3.07122e+04 -9.35553e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -2.63898e+01 1.96386e-04 DD step 69604999 load imb.: force 24.5% Step Time Lambda 69605000 1392100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97438e+03 1.18635e+04 1.34054e+01 4.47874e+01 -8.92090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39480e+04 -1.50011e+04 -1.23262e+05 3.09035e+04 -9.23586e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 -9.42160e+01 2.03169e-04 DD step 69609999 load imb.: force 22.9% Step Time Lambda 69610000 1392200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90354e+03 1.18915e+04 2.15892e+01 5.69229e+01 -8.96775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36965e+04 -1.49659e+04 -1.23466e+05 3.06025e+04 -9.28639e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 5.56020e+01 1.89063e-04 DD step 69614999 load imb.: force 21.9% Step Time Lambda 69615000 1392300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86734e+03 1.20695e+04 2.53967e+01 6.85612e+01 -8.93408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.49615e+04 -1.23599e+05 3.08097e+04 -9.27894e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 -1.67896e+01 1.94811e-04 DD step 69619999 load imb.: force 24.1% Step Time Lambda 69620000 1392400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08414e+03 1.17045e+04 1.18232e+01 4.55303e+01 -8.92075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31097e+04 -1.48636e+04 -1.22335e+05 3.07353e+04 -9.15995e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -5.34961e+01 2.05048e-04 DD step 69624999 load imb.: force 27.2% Step Time Lambda 69625000 1392500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97452e+03 1.19372e+04 1.90203e+01 5.87815e+01 -8.95393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38842e+04 -1.49847e+04 -1.23419e+05 3.05362e+04 -9.28825e+04 Temperature Pressure (bar) Constr. rmsd 2.99075e+02 2.50784e+01 1.85610e-04 DD step 69629999 load imb.: force 26.4% Step Time Lambda 69630000 1392600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82757e+03 1.18898e+04 2.14840e+01 5.42973e+01 -8.91922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42541e+04 -1.49373e+04 -1.23590e+05 3.06202e+04 -9.29703e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 1.03679e+02 2.10183e-04 DD step 69634999 load imb.: force 21.5% Step Time Lambda 69635000 1392700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06031e+03 1.17278e+04 8.68970e+00 5.21818e+01 -8.98783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35920e+04 -1.49426e+04 -1.23564e+05 3.01890e+04 -9.33749e+04 Temperature Pressure (bar) Constr. rmsd 2.95675e+02 6.33830e+00 1.92241e-04 DD step 69639999 load imb.: force 25.4% Step Time Lambda 69640000 1392800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00278e+03 1.18550e+04 2.15644e+01 5.59741e+01 -8.92746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36768e+04 -1.50208e+04 -1.23037e+05 3.10168e+04 -9.20201e+04 Temperature Pressure (bar) Constr. rmsd 3.03782e+02 -9.09658e+01 2.07246e-04 DD step 69644999 load imb.: force 19.9% Step Time Lambda 69645000 1392900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24125e+03 1.20844e+04 1.02527e+01 8.53433e+01 -8.93729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42854e+04 -1.50660e+04 -1.23303e+05 3.11284e+04 -9.21748e+04 Temperature Pressure (bar) Constr. rmsd 3.04875e+02 -1.84743e+01 1.99516e-04 DD step 69649999 load imb.: force 30.1% Step Time Lambda 69650000 1393000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10547e+03 1.20301e+04 2.63915e+01 6.34573e+01 -8.94013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43879e+04 -1.51121e+04 -1.23676e+05 3.10657e+04 -9.26102e+04 Temperature Pressure (bar) Constr. rmsd 3.04261e+02 1.42617e+01 1.92478e-04 DD step 69654999 load imb.: force 25.5% Step Time Lambda 69655000 1393100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02251e+03 1.17552e+04 1.40303e+01 5.19220e+01 -8.92472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34312e+04 -1.48068e+04 -1.22642e+05 3.07353e+04 -9.19062e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -3.69023e+01 1.92852e-04 DD step 69659999 load imb.: force 26.2% Step Time Lambda 69660000 1393200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05869e+03 1.20738e+04 2.48958e+01 6.31613e+01 -8.91898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42202e+04 -1.51118e+04 -1.23301e+05 3.11358e+04 -9.21655e+04 Temperature Pressure (bar) Constr. rmsd 3.04947e+02 -1.10556e+01 1.93163e-04 DD step 69664999 load imb.: force 25.3% Step Time Lambda 69665000 1393300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05563e+03 1.17101e+04 1.38671e+01 6.00738e+01 -8.91269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37836e+04 -1.49180e+04 -1.22989e+05 3.11276e+04 -9.18612e+04 Temperature Pressure (bar) Constr. rmsd 3.04868e+02 1.06171e+01 2.03287e-04 DD step 69669999 load imb.: force 25.6% Step Time Lambda 69670000 1393400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12526e+03 1.18672e+04 1.90977e+01 7.44052e+01 -8.94658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37846e+04 -1.50540e+04 -1.23218e+05 3.09280e+04 -9.22904e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 3.88447e+01 1.93555e-04 DD step 69674999 load imb.: force 23.3% Step Time Lambda 69675000 1393500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99908e+03 1.20839e+04 1.52002e+01 5.78940e+01 -8.95283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48038e+04 -1.50955e+04 -1.24272e+05 3.07844e+04 -9.34872e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 -1.29241e+01 1.90758e-04 DD step 69679999 load imb.: force 28.0% Step Time Lambda 69680000 1393600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17363e+03 1.17432e+04 2.28742e+01 7.77821e+01 -8.94492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34682e+04 -1.49758e+04 -1.22876e+05 3.13873e+04 -9.14883e+04 Temperature Pressure (bar) Constr. rmsd 3.07411e+02 1.69814e+01 2.04770e-04 DD step 69684999 load imb.: force 27.8% Step Time Lambda 69685000 1393700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97457e+03 1.18490e+04 2.17332e+01 6.50373e+01 -8.88578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40457e+04 -1.49150e+04 -1.22908e+05 2.99497e+04 -9.29585e+04 Temperature Pressure (bar) Constr. rmsd 2.93330e+02 -9.85935e+01 1.77811e-04 DD step 69689999 load imb.: force 27.7% Step Time Lambda 69690000 1393800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95171e+03 1.17909e+04 2.64061e+01 7.72550e+01 -8.92672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37237e+04 -1.49735e+04 -1.23118e+05 3.11213e+04 -9.19968e+04 Temperature Pressure (bar) Constr. rmsd 3.04805e+02 1.12738e+02 2.00931e-04 DD step 69694999 load imb.: force 27.6% Step Time Lambda 69695000 1393900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21066e+03 1.18837e+04 1.24687e+01 5.59291e+01 -8.89605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40849e+04 -1.51592e+04 -1.23042e+05 3.05482e+04 -9.24936e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 1.59311e+01 1.92798e-04 DD step 69699999 load imb.: force 23.5% Step Time Lambda 69700000 1394000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03288e+03 1.19696e+04 1.55936e+01 5.60797e+01 -8.98140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36988e+04 -1.50384e+04 -1.23477e+05 3.06219e+04 -9.28551e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 1.34306e+01 2.01756e-04 DD step 69704999 load imb.: force 24.5% Step Time Lambda 69705000 1394100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03708e+03 1.17241e+04 1.52222e+01 5.55494e+01 -8.93761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35686e+04 -1.48511e+04 -1.22964e+05 3.02423e+04 -9.27215e+04 Temperature Pressure (bar) Constr. rmsd 2.96196e+02 -8.03154e+01 1.90524e-04 DD step 69709999 load imb.: force 23.3% Step Time Lambda 69710000 1394200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13917e+03 1.19130e+04 9.73289e+00 6.97494e+01 -8.94514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39838e+04 -1.50656e+04 -1.23369e+05 3.08179e+04 -9.25512e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 -3.13877e+01 2.14883e-04 DD step 69714999 load imb.: force 31.8% Step Time Lambda 69715000 1394300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00758e+03 1.19602e+04 1.63998e+01 6.15504e+01 -8.91707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38889e+04 -1.49560e+04 -1.22970e+05 3.10952e+04 -9.18748e+04 Temperature Pressure (bar) Constr. rmsd 3.04549e+02 1.22322e+02 2.04190e-04 DD step 69719999 load imb.: force 20.5% Step Time Lambda 69720000 1394400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18084e+03 1.19324e+04 1.01114e+01 3.77631e+01 -8.90316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42849e+04 -1.50879e+04 -1.23243e+05 3.05301e+04 -9.27132e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 1.18186e+01 2.11937e-04 DD step 69724999 load imb.: force 25.2% Step Time Lambda 69725000 1394500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01056e+03 1.17950e+04 1.48091e+01 5.65017e+01 -8.90842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44273e+04 -1.51138e+04 -1.23748e+05 3.03499e+04 -9.33985e+04 Temperature Pressure (bar) Constr. rmsd 2.97250e+02 -2.94150e+01 1.90318e-04 DD step 69729999 load imb.: force 26.3% Step Time Lambda 69730000 1394600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99637e+03 1.19905e+04 1.81681e+01 5.47923e+01 -8.96308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44726e+04 -1.50989e+04 -1.24143e+05 3.10314e+04 -9.31112e+04 Temperature Pressure (bar) Constr. rmsd 3.03924e+02 4.14304e+01 2.00860e-04 DD step 69734999 load imb.: force 28.3% Step Time Lambda 69735000 1394700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80834e+03 1.19672e+04 7.65406e+00 4.98397e+01 -8.96185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41962e+04 -1.50308e+04 -1.24012e+05 3.05474e+04 -9.34650e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 2.36297e+01 2.02052e-04 DD step 69739999 load imb.: force 28.1% Step Time Lambda 69740000 1394800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88358e+03 1.15901e+04 1.58949e+01 6.31808e+01 -8.94527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34358e+04 -1.46604e+04 -1.22996e+05 3.02964e+04 -9.26999e+04 Temperature Pressure (bar) Constr. rmsd 2.96726e+02 1.87750e+01 1.95038e-04 DD step 69744999 load imb.: force 24.5% Step Time Lambda 69745000 1394900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05523e+03 1.19334e+04 2.96398e+01 5.49096e+01 -8.94537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40618e+04 -1.51005e+04 -1.23543e+05 3.07016e+04 -9.28411e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 -2.17442e+01 2.00169e-04 DD step 69749999 load imb.: force 22.9% Step Time Lambda 69750000 1395000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02078e+03 1.18550e+04 1.56054e+01 7.39482e+01 -8.91010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40783e+04 -1.49490e+04 -1.23163e+05 3.06416e+04 -9.25213e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 2.15377e+01 1.97482e-04 DD step 69754999 load imb.: force 28.7% Step Time Lambda 69755000 1395100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09051e+03 1.21118e+04 2.34945e+01 4.83195e+01 -8.91815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47192e+04 -1.50643e+04 -1.23691e+05 3.08289e+04 -9.28618e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 -9.03805e+00 1.88933e-04 DD step 69759999 load imb.: force 28.3% Step Time Lambda 69760000 1395200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93423e+03 1.20812e+04 1.83177e+01 5.91254e+01 -8.88948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.51761e+04 -1.23504e+05 3.02316e+04 -9.32724e+04 Temperature Pressure (bar) Constr. rmsd 2.96092e+02 5.78677e+01 1.97588e-04 DD step 69764999 load imb.: force 20.9% Step Time Lambda 69765000 1395300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98903e+03 1.20034e+04 1.87281e+01 7.27440e+01 -8.92153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41428e+04 -1.50478e+04 -1.23322e+05 3.06843e+04 -9.26377e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 -4.22799e+01 1.89425e-04 DD step 69769999 load imb.: force 30.9% Step Time Lambda 69770000 1395400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03795e+03 1.18894e+04 1.69937e+01 5.81340e+01 -8.97751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39570e+04 -1.49353e+04 -1.23665e+05 3.06697e+04 -9.29953e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 -2.19445e+01 1.96699e-04 DD step 69774999 load imb.: force 26.2% Step Time Lambda 69775000 1395500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04085e+03 1.18705e+04 1.64484e+01 4.97704e+01 -9.01365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36825e+04 -1.49451e+04 -1.23787e+05 3.03726e+04 -9.34140e+04 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 -4.71462e+01 1.84016e-04 DD step 69779999 load imb.: force 23.6% Step Time Lambda 69780000 1395600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93486e+03 1.18958e+04 2.04468e+01 5.56809e+01 -8.92794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37574e+04 -1.48986e+04 -1.23029e+05 3.08537e+04 -9.21749e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 1.64059e+02 2.00052e-04 DD step 69784999 load imb.: force 22.4% Step Time Lambda 69785000 1395700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89422e+03 1.18040e+04 7.50171e+00 4.66284e+01 -8.90309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37359e+04 -1.49560e+04 -1.22970e+05 3.06536e+04 -9.23168e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -3.17841e+01 1.92257e-04 DD step 69789999 load imb.: force 25.2% Step Time Lambda 69790000 1395800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16952e+03 1.19078e+04 1.53670e+01 3.52562e+01 -8.88244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38930e+04 -1.50150e+04 -1.22604e+05 3.05997e+04 -9.20047e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -4.74283e+01 1.93612e-04 DD step 69794999 load imb.: force 22.2% Step Time Lambda 69795000 1395900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19001e+03 1.18136e+04 2.28348e+01 7.68970e+01 -8.98733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39145e+04 -1.51103e+04 -1.23795e+05 3.09884e+04 -9.28064e+04 Temperature Pressure (bar) Constr. rmsd 3.03504e+02 4.12918e+01 1.88835e-04 DD step 69799999 load imb.: force 22.0% Step Time Lambda 69800000 1396000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14765e+03 1.18403e+04 1.95210e+01 6.55357e+01 -8.93427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39089e+04 -1.50628e+04 -1.23241e+05 3.04867e+04 -9.27547e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 -3.85179e-01 1.97188e-04 DD step 69804999 load imb.: force 23.5% Step Time Lambda 69805000 1396100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13871e+03 1.16989e+04 1.27641e+01 6.91200e+01 -8.97375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38617e+04 -1.49188e+04 -1.23599e+05 3.07670e+04 -9.28316e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 1.35222e+01 1.92068e-04 DD step 69809999 load imb.: force 26.3% Step Time Lambda 69810000 1396200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17082e+03 1.20551e+04 1.14447e+01 8.85146e+01 -8.96069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40598e+04 -1.51054e+04 -1.23446e+05 3.06891e+04 -9.27570e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -8.07950e+01 2.06434e-04 DD step 69814999 load imb.: force 29.1% Step Time Lambda 69815000 1396300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95398e+03 1.19710e+04 2.79681e+01 7.88961e+01 -8.93191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41025e+04 -1.50275e+04 -1.23417e+05 3.09366e+04 -9.24807e+04 Temperature Pressure (bar) Constr. rmsd 3.02997e+02 1.42543e+00 1.99521e-04 DD step 69819999 load imb.: force 23.5% Step Time Lambda 69820000 1396400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21374e+03 1.19118e+04 2.35203e+01 4.23101e+01 -8.92336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.50290e+04 -1.23375e+05 3.09291e+04 -9.24454e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 5.43330e+01 2.05580e-04 DD step 69824999 load imb.: force 22.8% Step Time Lambda 69825000 1396500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14325e+03 1.22389e+04 1.19709e+01 6.10461e+01 -8.91729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48453e+04 -1.51960e+04 -1.23759e+05 3.02657e+04 -9.34933e+04 Temperature Pressure (bar) Constr. rmsd 2.96426e+02 -1.94375e+01 2.13866e-04 DD step 69829999 load imb.: force 23.1% Step Time Lambda 69830000 1396600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04973e+03 1.18539e+04 2.06577e+01 4.36130e+01 -8.93520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40645e+04 -1.49858e+04 -1.23434e+05 3.09334e+04 -9.25009e+04 Temperature Pressure (bar) Constr. rmsd 3.02965e+02 -3.56197e+01 1.98855e-04 DD step 69834999 load imb.: force 24.7% Step Time Lambda 69835000 1396700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35106e+03 1.19440e+04 1.50065e+01 4.78527e+01 -8.92807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36192e+04 -1.52362e+04 -1.22778e+05 3.06596e+04 -9.21185e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 5.77076e+01 1.82079e-04 DD step 69839999 load imb.: force 25.8% Step Time Lambda 69840000 1396800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93218e+03 1.20014e+04 1.13550e+01 7.38247e+01 -8.90721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43098e+04 -1.51058e+04 -1.23469e+05 3.07782e+04 -9.26908e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 -8.40762e+01 1.95527e-04 DD step 69844999 load imb.: force 25.5% Step Time Lambda 69845000 1396900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03261e+03 1.20656e+04 1.98672e+01 7.74427e+01 -8.89468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43678e+04 -1.50408e+04 -1.23160e+05 3.04144e+04 -9.27454e+04 Temperature Pressure (bar) Constr. rmsd 2.97882e+02 9.96703e+01 1.89761e-04 DD step 69849999 load imb.: force 28.8% Step Time Lambda 69850000 1397000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18595e+03 1.18247e+04 2.91296e+01 6.66111e+01 -8.93386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.50699e+04 -1.23939e+05 3.07051e+04 -9.32342e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 2.48299e+01 1.92186e-04 DD step 69854999 load imb.: force 22.6% Step Time Lambda 69855000 1397100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10831e+03 1.19295e+04 1.94975e+01 5.04157e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45630e+04 -1.50284e+04 -1.23676e+05 3.04465e+04 -9.32291e+04 Temperature Pressure (bar) Constr. rmsd 2.98196e+02 9.05935e+01 1.93242e-04 DD step 69859999 load imb.: force 26.5% Step Time Lambda 69860000 1397200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23319e+03 1.21393e+04 2.03235e+01 5.05656e+01 -8.88167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45743e+04 -1.51676e+04 -1.23115e+05 3.09729e+04 -9.21424e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 4.81965e+01 2.10909e-04 DD step 69864999 load imb.: force 27.2% Step Time Lambda 69865000 1397300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12947e+03 1.18330e+04 2.03652e+01 5.24743e+01 -8.94499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37891e+04 -1.50279e+04 -1.23231e+05 3.07072e+04 -9.25242e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 -6.53857e+01 1.93772e-04 DD step 69869999 load imb.: force 24.2% Step Time Lambda 69870000 1397400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07022e+03 1.19650e+04 5.78927e+00 5.55847e+01 -8.93909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.50959e+04 -1.23929e+05 3.11796e+04 -9.27493e+04 Temperature Pressure (bar) Constr. rmsd 3.05376e+02 5.14831e+01 1.98463e-04 DD step 69874999 load imb.: force 27.8% Step Time Lambda 69875000 1397500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08563e+03 1.18295e+04 1.36736e+01 5.33105e+01 -8.92177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35641e+04 -1.50478e+04 -1.22848e+05 3.07669e+04 -9.20806e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 1.53185e+00 2.02192e-04 DD step 69879999 load imb.: force 20.7% Step Time Lambda 69880000 1397600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03991e+03 1.20035e+04 1.99691e+01 3.76298e+01 -8.91429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39033e+04 -1.50972e+04 -1.23042e+05 3.03408e+04 -9.27015e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 1.48883e+01 2.14303e-04 DD step 69884999 load imb.: force 26.6% Step Time Lambda 69885000 1397700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74622e+03 1.20156e+04 8.37197e+00 6.65081e+01 -8.89847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39684e+04 -1.49381e+04 -1.23055e+05 3.05825e+04 -9.24720e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -4.24830e+00 1.91859e-04 DD step 69889999 load imb.: force 20.9% Step Time Lambda 69890000 1397800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12098e+03 1.18554e+04 1.87585e+01 4.47166e+01 -8.93972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39257e+04 -1.50858e+04 -1.23369e+05 3.10346e+04 -9.23343e+04 Temperature Pressure (bar) Constr. rmsd 3.03956e+02 3.19798e+01 1.94044e-04 DD step 69894999 load imb.: force 24.5% Step Time Lambda 69895000 1397900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10375e+03 1.21103e+04 1.85425e+01 5.95087e+01 -8.99712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40731e+04 -1.51817e+04 -1.23934e+05 3.05585e+04 -9.33753e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -2.49498e+01 1.83497e-04 DD step 69899999 load imb.: force 26.2% Step Time Lambda 69900000 1398000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05941e+03 1.19608e+04 1.18804e+01 5.10952e+01 -8.98735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45086e+04 -1.48956e+04 -1.24195e+05 3.09176e+04 -9.32770e+04 Temperature Pressure (bar) Constr. rmsd 3.02810e+02 1.04035e+02 1.92299e-04 DD step 69904999 load imb.: force 26.7% Step Time Lambda 69905000 1398100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99316e+03 1.18182e+04 1.82999e+01 4.38249e+01 -8.92874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35511e+04 -1.50552e+04 -1.23020e+05 3.08175e+04 -9.22027e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 -5.41815e+01 2.05027e-04 DD step 69909999 load imb.: force 26.5% Step Time Lambda 69910000 1398200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93792e+03 1.18769e+04 2.38000e+01 5.10212e+01 -8.89771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40647e+04 -1.48581e+04 -1.23010e+05 3.05237e+04 -9.24867e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 2.67317e+01 2.13644e-04 DD step 69914999 load imb.: force 34.3% Step Time Lambda 69915000 1398300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11948e+03 1.20636e+04 1.62433e+01 7.03153e+01 -8.96735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39401e+04 -1.50603e+04 -1.23404e+05 3.07696e+04 -9.26346e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 9.46239e+00 2.08314e-04 DD step 69919999 load imb.: force 26.1% Step Time Lambda 69920000 1398400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00538e+03 1.16300e+04 3.09577e+01 5.81300e+01 -8.90424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36628e+04 -1.49338e+04 -1.22915e+05 3.06196e+04 -9.22950e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 8.32170e+01 2.03482e-04 DD step 69924999 load imb.: force 20.9% Step Time Lambda 69925000 1398500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98646e+03 1.20637e+04 9.24345e+00 6.38622e+01 -8.88094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41200e+04 -1.50743e+04 -1.22880e+05 3.06811e+04 -9.21993e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 3.08657e+01 1.90874e-04 DD step 69929999 load imb.: force 22.0% Step Time Lambda 69930000 1398600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.19394e+04 1.77919e+01 6.27830e+01 -8.92943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42594e+04 -1.50965e+04 -1.23560e+05 3.06700e+04 -9.28903e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 6.56943e+01 2.11876e-04 DD step 69934999 load imb.: force 22.1% Step Time Lambda 69935000 1398700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05361e+03 1.18205e+04 1.76818e+01 5.74550e+01 -8.88748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38842e+04 -1.50243e+04 -1.22834e+05 3.07603e+04 -9.20738e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 -2.13991e+01 1.99591e-04 DD step 69939999 load imb.: force 21.5% Step Time Lambda 69940000 1398800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10095e+03 1.18689e+04 1.21593e+01 7.57646e+01 -8.88867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42673e+04 -1.49776e+04 -1.23074e+05 3.06096e+04 -9.24643e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -5.28665e+01 2.01387e-04 DD step 69944999 load imb.: force 26.8% Step Time Lambda 69945000 1398900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08331e+03 1.19668e+04 1.32749e+01 5.84591e+01 -8.96741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40690e+04 -1.51393e+04 -1.23761e+05 3.06218e+04 -9.31387e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 -2.82924e+01 1.98529e-04 DD step 69949999 load imb.: force 27.5% Step Time Lambda 69950000 1399000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97613e+03 1.18801e+04 1.03548e+01 7.86284e+01 -8.96066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41825e+04 -1.51775e+04 -1.24021e+05 3.07964e+04 -9.32250e+04 Temperature Pressure (bar) Constr. rmsd 3.01624e+02 5.61954e+00 1.87725e-04 DD step 69954999 load imb.: force 28.2% Step Time Lambda 69955000 1399100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98790e+03 1.18331e+04 2.02211e+01 7.43193e+01 -8.99126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37270e+04 -1.48738e+04 -1.23598e+05 3.04680e+04 -9.31299e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 -1.28268e+00 2.02741e-04 Writing checkpoint, step 69958565 at Thu Apr 2 19:22:57 2015 DD step 69959999 load imb.: force 25.8% Step Time Lambda 69960000 1399200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04681e+03 1.17649e+04 1.35018e+01 5.98052e+01 -8.94714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39691e+04 -1.50904e+04 -1.23646e+05 3.06390e+04 -9.30068e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 -5.73839e+01 1.95279e-04 DD step 69964999 load imb.: force 22.4% Step Time Lambda 69965000 1399300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89701e+03 1.17536e+04 1.74450e+01 5.40175e+01 -8.91572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37093e+04 -1.48837e+04 -1.23028e+05 3.06510e+04 -9.23771e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 6.62686e+01 1.83457e-04 DD step 69969999 load imb.: force 20.3% Step Time Lambda 69970000 1399400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03216e+03 1.18302e+04 1.10984e+01 5.34006e+01 -8.89252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35198e+04 -1.49617e+04 -1.22480e+05 3.08871e+04 -9.15927e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 -9.51034e+01 1.98124e-04 DD step 69974999 load imb.: force 24.8% Step Time Lambda 69975000 1399500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01550e+03 1.18955e+04 1.25147e+01 6.63714e+01 -8.96507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41027e+04 -1.52194e+04 -1.23983e+05 3.06413e+04 -9.33417e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 1.68850e+01 2.00001e-04 DD step 69979999 load imb.: force 25.4% Step Time Lambda 69980000 1399600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02084e+03 1.19667e+04 2.72090e+01 6.41732e+01 -8.94731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.50288e+04 -1.23411e+05 3.08230e+04 -9.25881e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 4.72663e+01 1.92985e-04 DD step 69984999 load imb.: force 24.6% Step Time Lambda 69985000 1399700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15241e+03 1.20026e+04 1.25284e+01 5.46772e+01 -8.91957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44544e+04 -1.50953e+04 -1.23523e+05 3.08208e+04 -9.27025e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 1.52144e+01 1.90075e-04 DD step 69989999 load imb.: force 23.0% Step Time Lambda 69990000 1399800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17694e+03 1.18789e+04 8.58674e+00 5.76626e+01 -8.92649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40977e+04 -1.50302e+04 -1.23271e+05 3.07272e+04 -9.25434e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 1.33525e+02 1.89193e-04 DD step 69994999 load imb.: force 28.0% Step Time Lambda 69995000 1399900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00398e+03 1.19954e+04 3.22501e+01 4.58401e+01 -8.88551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43007e+04 -1.51025e+04 -1.23181e+05 3.08968e+04 -9.22841e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 1.06391e+02 1.97396e-04 DD step 69999999 load imb.: force 27.9% Step Time Lambda 70000000 1400000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97644e+03 1.16589e+04 2.25806e+01 7.25302e+01 -8.95722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35939e+04 -1.49037e+04 -1.23339e+05 3.12452e+04 -9.20941e+04 Temperature Pressure (bar) Constr. rmsd 3.06019e+02 2.56261e+00 2.05255e-04 DD step 70004999 load imb.: force 24.4% Step Time Lambda 70005000 1400100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04723e+03 1.19890e+04 6.24127e+00 8.37947e+01 -8.87611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40532e+04 -1.51591e+04 -1.22847e+05 3.04780e+04 -9.23693e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 4.06815e+01 1.92661e-04 DD step 70009999 load imb.: force 26.5% Step Time Lambda 70010000 1400200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98869e+03 1.18772e+04 1.59550e+01 6.18821e+01 -8.90261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37541e+04 -1.50418e+04 -1.22878e+05 3.05034e+04 -9.23748e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 7.52380e+01 1.98078e-04 DD step 70014999 load imb.: force 23.0% Step Time Lambda 70015000 1400300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02660e+03 1.16065e+04 2.94808e+01 6.92637e+01 -8.92999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34801e+04 -1.49297e+04 -1.22978e+05 3.05035e+04 -9.24744e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 5.27274e+01 1.86908e-04 DD step 70019999 load imb.: force 26.1% Step Time Lambda 70020000 1400400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02681e+03 1.19056e+04 1.42262e+01 6.74792e+01 -8.90453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40968e+04 -1.50819e+04 -1.23210e+05 3.05733e+04 -9.26366e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 5.48466e+01 1.94275e-04 DD step 70024999 load imb.: force 23.9% Step Time Lambda 70025000 1400500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00471e+03 1.17495e+04 2.43958e+01 5.72779e+01 -8.90035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37818e+04 -1.49119e+04 -1.22861e+05 3.11286e+04 -9.17327e+04 Temperature Pressure (bar) Constr. rmsd 3.04876e+02 9.21666e+00 1.89643e-04 DD step 70029999 load imb.: force 25.5% Step Time Lambda 70030000 1400600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08935e+03 1.17852e+04 1.77456e+01 9.40219e+01 -8.94720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40384e+04 -1.50765e+04 -1.23601e+05 3.07074e+04 -9.28932e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 5.87398e+00 1.81284e-04 DD step 70034999 load imb.: force 27.0% Step Time Lambda 70035000 1400700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17723e+03 1.19342e+04 1.73897e+01 7.10635e+01 -8.97123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38878e+04 -1.50710e+04 -1.23471e+05 3.03865e+04 -9.30847e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 6.93011e+00 1.90100e-04 DD step 70039999 load imb.: force 24.5% Step Time Lambda 70040000 1400800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06928e+03 1.17289e+04 1.11019e+01 5.05091e+01 -8.93539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39190e+04 -1.50402e+04 -1.23453e+05 3.06180e+04 -9.28353e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 2.76760e+01 1.94496e-04 DD step 70044999 load imb.: force 21.2% Step Time Lambda 70045000 1400900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90981e+03 1.17721e+04 1.72644e+01 6.36141e+01 -8.89461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45451e+04 -1.50101e+04 -1.23739e+05 3.03336e+04 -9.34049e+04 Temperature Pressure (bar) Constr. rmsd 2.97091e+02 -9.13779e+01 2.08884e-04 DD step 70049999 load imb.: force 23.9% Step Time Lambda 70050000 1401000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15394e+03 1.20356e+04 1.84553e+01 4.90005e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.51923e+04 -1.23600e+05 3.03247e+04 -9.32757e+04 Temperature Pressure (bar) Constr. rmsd 2.97003e+02 -7.57295e+01 1.98001e-04 DD step 70054999 load imb.: force 20.6% Step Time Lambda 70055000 1401100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99410e+03 1.17032e+04 2.30584e+01 5.90210e+01 -8.92614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44846e+04 -1.49396e+04 -1.23906e+05 3.04351e+04 -9.34712e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 8.19518e+01 2.00162e-04 DD step 70059999 load imb.: force 26.6% Step Time Lambda 70060000 1401200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04278e+03 1.17792e+04 3.22007e+01 5.85915e+01 -8.90471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43861e+04 -1.50504e+04 -1.23571e+05 3.05396e+04 -9.30312e+04 Temperature Pressure (bar) Constr. rmsd 2.99109e+02 -2.16341e+01 1.94687e-04 DD step 70064999 load imb.: force 22.5% Step Time Lambda 70065000 1401300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89962e+03 1.20037e+04 2.28712e+01 4.98992e+01 -8.90517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35120e+04 -1.50547e+04 -1.22642e+05 3.09300e+04 -9.17123e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 -3.12195e+01 2.03668e-04 DD step 70069999 load imb.: force 22.4% Step Time Lambda 70070000 1401400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06388e+03 1.19219e+04 1.38351e+01 7.29163e+01 -8.96278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40201e+04 -1.49686e+04 -1.23544e+05 3.04465e+04 -9.30974e+04 Temperature Pressure (bar) Constr. rmsd 2.98196e+02 5.00903e+00 1.89856e-04 DD step 70074999 load imb.: force 23.0% Step Time Lambda 70075000 1401500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10842e+03 1.17794e+04 1.79677e+01 6.08978e+01 -8.93531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38795e+04 -1.50148e+04 -1.23281e+05 3.05616e+04 -9.27192e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 -2.94303e+01 1.92987e-04 DD step 70079999 load imb.: force 25.2% Step Time Lambda 70080000 1401600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87783e+03 1.19172e+04 2.57291e+01 8.43572e+01 -8.90797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36851e+04 -1.50522e+04 -1.22912e+05 3.04769e+04 -9.24350e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 -9.97089e+00 1.98477e-04 DD step 70084999 load imb.: force 25.3% Step Time Lambda 70085000 1401700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02418e+03 1.18077e+04 1.41380e+01 4.71141e+01 -8.90669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36004e+04 -1.49917e+04 -1.22766e+05 3.09400e+04 -9.18259e+04 Temperature Pressure (bar) Constr. rmsd 3.03029e+02 1.73688e+01 1.92263e-04 DD step 70089999 load imb.: force 24.6% Step Time Lambda 70090000 1401800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31851e+03 1.19836e+04 1.70257e+01 5.79287e+01 -8.95872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44331e+04 -1.50706e+04 -1.23714e+05 3.07835e+04 -9.29304e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 4.88699e+01 1.92358e-04 DD step 70094999 load imb.: force 24.2% Step Time Lambda 70095000 1401900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09291e+03 1.19064e+04 1.44182e+01 5.13338e+01 -8.92735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43597e+04 -1.51556e+04 -1.23724e+05 3.11787e+04 -9.25450e+04 Temperature Pressure (bar) Constr. rmsd 3.05368e+02 2.48214e+01 1.94965e-04 DD step 70099999 load imb.: force 25.6% Step Time Lambda 70100000 1402000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22951e+03 1.22662e+04 1.16419e+01 1.02405e+02 -8.93286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38910e+04 -1.51452e+04 -1.22755e+05 3.14620e+04 -9.12930e+04 Temperature Pressure (bar) Constr. rmsd 3.08143e+02 1.99525e+01 2.09591e-04 DD step 70104999 load imb.: force 30.2% Step Time Lambda 70105000 1402100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06720e+03 1.17464e+04 7.40251e+00 5.36872e+01 -8.93594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34551e+04 -1.49627e+04 -1.22903e+05 3.07239e+04 -9.21786e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 -8.52486e+00 1.80694e-04 DD step 70109999 load imb.: force 19.4% Step Time Lambda 70110000 1402200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35174e+03 1.18617e+04 6.72260e+00 6.83607e+01 -8.95325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39065e+04 -1.52194e+04 -1.23370e+05 3.06744e+04 -9.26955e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 4.72590e+00 2.05612e-04 DD step 70114999 load imb.: force 26.9% Step Time Lambda 70115000 1402300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06819e+03 1.18001e+04 1.75523e+01 5.27783e+01 -8.88177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39718e+04 -1.49379e+04 -1.22789e+05 3.03500e+04 -9.24387e+04 Temperature Pressure (bar) Constr. rmsd 2.97251e+02 -6.44949e+01 1.91953e-04 DD step 70119999 load imb.: force 31.2% Step Time Lambda 70120000 1402400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04802e+03 1.19773e+04 2.05976e+01 5.91958e+01 -8.93631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42330e+04 -1.51459e+04 -1.23637e+05 3.05850e+04 -9.30519e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 5.62341e+01 1.99522e-04 DD step 70124999 load imb.: force 25.4% Step Time Lambda 70125000 1402500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06062e+03 1.18697e+04 1.84856e+01 6.35415e+01 -8.90128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42850e+04 -1.50100e+04 -1.23295e+05 3.06581e+04 -9.26374e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -3.19372e+00 1.93048e-04 DD step 70129999 load imb.: force 22.8% Step Time Lambda 70130000 1402600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00584e+03 1.20095e+04 1.60102e+01 5.55129e+01 -8.93226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41096e+04 -1.50202e+04 -1.23366e+05 3.04766e+04 -9.28891e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 3.11854e+01 1.96312e-04 DD step 70134999 load imb.: force 28.6% Step Time Lambda 70135000 1402700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15848e+03 1.19907e+04 3.71023e+01 7.05337e+01 -8.88295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41220e+04 -1.49698e+04 -1.22664e+05 3.07271e+04 -9.19373e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 -2.45933e+00 1.83425e-04 DD step 70139999 load imb.: force 22.8% Step Time Lambda 70140000 1402800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21059e+03 1.18442e+04 9.38707e+00 4.67903e+01 -8.90656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38009e+04 -1.50481e+04 -1.22804e+05 3.05794e+04 -9.22243e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 1.62272e+01 1.82719e-04 DD step 70144999 load imb.: force 26.2% Step Time Lambda 70145000 1402900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21640e+03 1.17833e+04 1.29688e+01 4.38136e+01 -8.94596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35913e+04 -1.50752e+04 -1.23070e+05 3.08214e+04 -9.22482e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 9.90889e+00 1.96818e-04 DD step 70149999 load imb.: force 24.6% Step Time Lambda 70150000 1403000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98099e+03 1.19067e+04 1.04438e+01 4.69045e+01 -8.93835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41075e+04 -1.51332e+04 -1.23679e+05 3.06889e+04 -9.29902e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -2.55023e+01 1.96588e-04 DD step 70154999 load imb.: force 22.7% Step Time Lambda 70155000 1403100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93981e+03 1.18100e+04 1.30718e+01 5.45307e+01 -8.91521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36333e+04 -1.49518e+04 -1.22920e+05 3.10028e+04 -9.19171e+04 Temperature Pressure (bar) Constr. rmsd 3.03644e+02 3.18814e+00 1.95668e-04 DD step 70159999 load imb.: force 23.4% Step Time Lambda 70160000 1403200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03345e+03 1.17055e+04 1.69280e+01 6.27785e+01 -8.93510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42779e+04 -1.49903e+04 -1.23800e+05 3.10470e+04 -9.27535e+04 Temperature Pressure (bar) Constr. rmsd 3.04078e+02 6.49606e+01 2.07788e-04 DD step 70164999 load imb.: force 20.5% Step Time Lambda 70165000 1403300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13587e+03 1.19208e+04 1.57896e+01 3.88464e+01 -8.96092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36834e+04 -1.49881e+04 -1.23169e+05 3.02396e+04 -9.29297e+04 Temperature Pressure (bar) Constr. rmsd 2.96170e+02 6.06481e-01 2.02195e-04 DD step 70169999 load imb.: force 23.1% Step Time Lambda 70170000 1403400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08524e+03 1.17447e+04 3.22786e+01 8.31260e+01 -8.96056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37743e+04 -1.50198e+04 -1.23454e+05 3.07049e+04 -9.27494e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 -4.18545e+01 1.94183e-04 DD step 70174999 load imb.: force 22.8% Step Time Lambda 70175000 1403500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20965e+03 1.18831e+04 7.53092e+00 6.73257e+01 -8.91681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41050e+04 -1.49838e+04 -1.23089e+05 3.06940e+04 -9.23953e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 3.56208e+01 1.92887e-04 DD step 70179999 load imb.: force 21.1% Step Time Lambda 70180000 1403600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15290e+03 1.19334e+04 2.46561e+01 5.51424e+01 -8.91568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41847e+04 -1.50974e+04 -1.23273e+05 3.04165e+04 -9.28564e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 -3.15165e+01 1.88069e-04 DD step 70184999 load imb.: force 23.1% Step Time Lambda 70185000 1403700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90618e+03 1.20360e+04 2.28782e+01 5.24344e+01 -8.99228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38443e+04 -1.49836e+04 -1.23733e+05 3.03282e+04 -9.34050e+04 Temperature Pressure (bar) Constr. rmsd 2.97038e+02 -1.37669e+02 1.90002e-04 DD step 70189999 load imb.: force 20.8% Step Time Lambda 70190000 1403800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02449e+03 1.17606e+04 6.23710e+00 5.27752e+01 -8.92045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33287e+04 -1.49633e+04 -1.22652e+05 3.06764e+04 -9.19760e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -7.54078e+01 1.91216e-04 DD step 70194999 load imb.: force 25.3% Step Time Lambda 70195000 1403900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04265e+03 1.21043e+04 2.62795e+01 6.93690e+01 -8.89780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45531e+04 -1.50880e+04 -1.23376e+05 3.03273e+04 -9.30491e+04 Temperature Pressure (bar) Constr. rmsd 2.97029e+02 -1.18311e+01 1.92553e-04 DD step 70199999 load imb.: force 20.1% Step Time Lambda 70200000 1404000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09076e+03 1.17784e+04 9.63346e+00 3.88977e+01 -8.97140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39217e+04 -1.51777e+04 -1.23896e+05 3.06718e+04 -9.32239e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 -2.28395e+01 1.86140e-04 DD step 70204999 load imb.: force 22.2% Step Time Lambda 70205000 1404100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09667e+03 1.17528e+04 2.07565e+01 4.45427e+01 -8.91739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38221e+04 -1.50668e+04 -1.23148e+05 3.06058e+04 -9.25423e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 1.09842e+02 1.91390e-04 DD step 70209999 load imb.: force 21.2% Step Time Lambda 70210000 1404200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12060e+03 1.18035e+04 2.19401e+01 5.19149e+01 -8.96739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33254e+04 -1.50422e+04 -1.23044e+05 3.07359e+04 -9.23077e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 -5.85867e+01 1.97190e-04 DD step 70214999 load imb.: force 28.1% Step Time Lambda 70215000 1404300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90198e+03 1.19065e+04 2.86585e+01 5.66283e+01 -8.94879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40019e+04 -1.50800e+04 -1.23676e+05 3.05847e+04 -9.30914e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -6.98372e+00 1.93497e-04 DD step 70219999 load imb.: force 23.5% Step Time Lambda 70220000 1404400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09957e+03 1.18949e+04 2.80985e+01 8.49531e+01 -8.93886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43090e+04 -1.51911e+04 -1.23781e+05 3.03027e+04 -9.34785e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 1.25954e+02 1.87999e-04 DD step 70224999 load imb.: force 22.0% Step Time Lambda 70225000 1404500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35530e+03 1.19211e+04 2.50534e+01 6.55476e+01 -8.91523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38209e+04 -1.50401e+04 -1.22646e+05 3.10639e+04 -9.15823e+04 Temperature Pressure (bar) Constr. rmsd 3.04244e+02 7.73456e+00 1.95526e-04 DD step 70229999 load imb.: force 23.4% Step Time Lambda 70230000 1404600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09266e+03 1.21606e+04 1.69400e+01 7.13425e+01 -8.93117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46017e+04 -1.51099e+04 -1.23682e+05 3.03167e+04 -9.33651e+04 Temperature Pressure (bar) Constr. rmsd 2.96925e+02 2.77679e+01 1.95880e-04 DD step 70234999 load imb.: force 25.8% Step Time Lambda 70235000 1404700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21749e+03 1.17139e+04 1.18483e+01 5.69828e+01 -8.91457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37896e+04 -1.51483e+04 -1.23083e+05 3.01356e+04 -9.29477e+04 Temperature Pressure (bar) Constr. rmsd 2.95152e+02 -1.13282e+01 1.86051e-04 DD step 70239999 load imb.: force 28.6% Step Time Lambda 70240000 1404800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06390e+03 1.18124e+04 1.71535e+01 6.00688e+01 -8.95173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31691e+04 -1.48640e+04 -1.22597e+05 3.07153e+04 -9.18815e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -5.08532e+00 1.93171e-04 DD step 70244999 load imb.: force 22.4% Step Time Lambda 70245000 1404900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05063e+03 1.19281e+04 1.29316e+01 6.54632e+01 -8.93863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34573e+04 -1.49660e+04 -1.22752e+05 3.11014e+04 -9.16511e+04 Temperature Pressure (bar) Constr. rmsd 3.04610e+02 3.67286e+01 1.96454e-04 DD step 70249999 load imb.: force 21.2% Step Time Lambda 70250000 1405000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01006e+03 1.19281e+04 6.79188e+00 7.71374e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39750e+04 -1.48999e+04 -1.23248e+05 3.03286e+04 -9.29197e+04 Temperature Pressure (bar) Constr. rmsd 2.97042e+02 7.05260e+01 1.98246e-04 DD step 70254999 load imb.: force 26.0% Step Time Lambda 70255000 1405100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26635e+03 1.18265e+04 1.06214e+01 5.57477e+01 -8.88186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48211e+04 -1.51494e+04 -1.23630e+05 3.10179e+04 -9.26121e+04 Temperature Pressure (bar) Constr. rmsd 3.03793e+02 3.69169e+01 2.02601e-04 DD step 70259999 load imb.: force 24.5% Step Time Lambda 70260000 1405200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10732e+03 1.18474e+04 2.82205e+01 5.90391e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44330e+04 -1.51799e+04 -1.23899e+05 3.09711e+04 -9.29276e+04 Temperature Pressure (bar) Constr. rmsd 3.03335e+02 1.84617e+01 1.97941e-04 DD step 70264999 load imb.: force 31.7% Step Time Lambda 70265000 1405300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25321e+03 1.19281e+04 1.40853e+01 7.12457e+01 -8.90593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39591e+04 -1.51844e+04 -1.22936e+05 3.07129e+04 -9.22232e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 1.88885e+01 1.96317e-04 DD step 70269999 load imb.: force 23.3% Step Time Lambda 70270000 1405400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17219e+03 1.18541e+04 2.63374e+01 6.57353e+01 -8.96159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35446e+04 -1.49785e+04 -1.23021e+05 3.01818e+04 -9.28388e+04 Temperature Pressure (bar) Constr. rmsd 2.95604e+02 4.77997e+01 1.90443e-04 DD step 70274999 load imb.: force 27.4% Step Time Lambda 70275000 1405500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99845e+03 1.17720e+04 1.03546e+01 7.85678e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.50195e+04 -1.24169e+05 3.06447e+04 -9.35242e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 5.32029e+01 1.96279e-04 DD step 70279999 load imb.: force 25.6% Step Time Lambda 70280000 1405600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05609e+03 1.20324e+04 1.04818e+01 8.65455e+01 -8.92786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43786e+04 -1.50319e+04 -1.23504e+05 3.06911e+04 -9.28125e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 1.54077e+02 1.97107e-04 DD step 70284999 load imb.: force 30.5% Step Time Lambda 70285000 1405700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98871e+03 1.17403e+04 1.22847e+01 5.61522e+01 -8.93470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.49720e+04 -1.23768e+05 3.08794e+04 -9.28882e+04 Temperature Pressure (bar) Constr. rmsd 3.02436e+02 -2.42863e+01 2.05118e-04 DD step 70289999 load imb.: force 25.7% Step Time Lambda 70290000 1405800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13866e+03 1.19474e+04 1.25865e+01 5.22711e+01 -8.91257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43171e+04 -1.50549e+04 -1.23347e+05 3.01075e+04 -9.32393e+04 Temperature Pressure (bar) Constr. rmsd 2.94876e+02 -8.01958e+01 1.89474e-04 DD step 70294999 load imb.: force 24.8% Step Time Lambda 70295000 1405900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87264e+03 1.21431e+04 1.31344e+01 8.55770e+01 -8.89557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37552e+04 -1.49791e+04 -1.22576e+05 3.07639e+04 -9.18116e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 -5.92958e+00 2.00207e-04 DD step 70299999 load imb.: force 24.4% Step Time Lambda 70300000 1406000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98220e+03 1.19980e+04 1.34961e+01 4.74491e+01 -8.96109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38020e+04 -1.50272e+04 -1.23399e+05 3.06424e+04 -9.27567e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 -6.54565e+00 1.99805e-04 DD step 70304999 load imb.: force 29.0% Step Time Lambda 70305000 1406100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16003e+03 1.19339e+04 1.44604e+01 4.71895e+01 -8.90692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43243e+04 -1.51201e+04 -1.23358e+05 3.06565e+04 -9.27015e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 -5.39132e+01 1.80885e-04 DD step 70309999 load imb.: force 30.5% Step Time Lambda 70310000 1406200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99575e+03 1.16590e+04 1.96673e+01 6.51155e+01 -8.92687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35724e+04 -1.48921e+04 -1.22994e+05 3.08165e+04 -9.21772e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 3.82171e+01 1.95457e-04 DD step 70314999 load imb.: force 32.7% Step Time Lambda 70315000 1406300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23132e+03 1.18686e+04 9.55328e+00 7.55837e+01 -8.94277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43889e+04 -1.50857e+04 -1.23717e+05 3.08128e+04 -9.29045e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 6.03914e+01 2.08713e-04 DD step 70319999 load imb.: force 28.3% Step Time Lambda 70320000 1406400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04234e+03 1.15581e+04 1.33950e+01 6.59104e+01 -8.89069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35552e+04 -1.49170e+04 -1.22699e+05 3.06783e+04 -9.20211e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 7.21946e+01 1.99185e-04 DD step 70324999 load imb.: force 20.6% Step Time Lambda 70325000 1406500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90026e+03 1.17663e+04 3.27379e+01 4.30620e+01 -8.92744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42111e+04 -1.49723e+04 -1.23715e+05 3.07765e+04 -9.29390e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 -1.04445e+02 2.01720e-04 DD step 70329999 load imb.: force 25.5% Step Time Lambda 70330000 1406600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17431e+03 1.19741e+04 1.68976e+01 5.92821e+01 -8.98499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39724e+04 -1.52549e+04 -1.23853e+05 3.07179e+04 -9.31347e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 6.61348e+01 2.04303e-04 DD step 70334999 load imb.: force 25.4% Step Time Lambda 70335000 1406700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11508e+03 1.20563e+04 1.60369e+01 5.44055e+01 -8.96133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40369e+04 -1.52244e+04 -1.23633e+05 3.08681e+04 -9.27647e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 -1.22614e+01 2.12444e-04 DD step 70339999 load imb.: force 29.6% Step Time Lambda 70340000 1406800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10542e+03 1.18448e+04 1.79504e+01 3.61278e+01 -8.95461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35329e+04 -1.50403e+04 -1.23115e+05 3.08821e+04 -9.22329e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 -2.19243e+01 2.06380e-04 DD step 70344999 load imb.: force 20.7% Step Time Lambda 70345000 1406900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00300e+03 1.18082e+04 1.32977e+01 5.01231e+01 -8.92585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37317e+04 -1.49279e+04 -1.23044e+05 3.05648e+04 -9.24787e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 9.34432e+00 1.96852e-04 DD step 70349999 load imb.: force 28.0% Step Time Lambda 70350000 1407000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22159e+03 1.18589e+04 2.17676e+01 4.76072e+01 -8.92591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40138e+04 -1.51097e+04 -1.23233e+05 3.05116e+04 -9.27211e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 8.94803e+01 1.98275e-04 DD step 70354999 load imb.: force 22.1% Step Time Lambda 70355000 1407100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92323e+03 1.17481e+04 2.12659e+01 5.04255e+01 -8.91372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40313e+04 -1.51049e+04 -1.23530e+05 3.07894e+04 -9.27410e+04 Temperature Pressure (bar) Constr. rmsd 3.01555e+02 3.44906e-02 1.93320e-04 DD step 70359999 load imb.: force 21.9% Step Time Lambda 70360000 1407200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84399e+03 1.16639e+04 2.80228e+01 6.83083e+01 -8.88951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36190e+04 -1.48260e+04 -1.22736e+05 3.07925e+04 -9.19433e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 1.32987e+02 2.09790e-04 DD step 70364999 load imb.: force 24.6% Step Time Lambda 70365000 1407300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03034e+03 1.19390e+04 1.66654e+01 6.13503e+01 -8.92318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38416e+04 -1.51101e+04 -1.23136e+05 3.09314e+04 -9.22049e+04 Temperature Pressure (bar) Constr. rmsd 3.02945e+02 1.17217e+01 2.00730e-04 DD step 70369999 load imb.: force 27.4% Step Time Lambda 70370000 1407400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26065e+03 1.17447e+04 1.31249e+01 7.71501e+01 -8.93228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36533e+04 -1.49768e+04 -1.22857e+05 3.04271e+04 -9.24301e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 -1.06072e+01 1.89076e-04 DD step 70374999 load imb.: force 21.9% Step Time Lambda 70375000 1407500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14557e+03 1.17751e+04 2.04540e+01 6.25303e+01 -8.95266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43060e+04 -1.49416e+04 -1.23770e+05 3.05164e+04 -9.32540e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 5.02810e+01 1.89694e-04 DD step 70379999 load imb.: force 24.7% Step Time Lambda 70380000 1407600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09324e+03 1.20117e+04 8.08040e+00 4.03258e+01 -8.92170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41250e+04 -1.50049e+04 -1.23194e+05 3.05325e+04 -9.26610e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 1.17759e+01 2.00910e-04 DD step 70384999 load imb.: force 23.9% Step Time Lambda 70385000 1407700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24018e+03 1.20350e+04 1.50020e+01 6.38851e+01 -8.89820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48496e+04 -1.51783e+04 -1.23656e+05 3.03770e+04 -9.32787e+04 Temperature Pressure (bar) Constr. rmsd 2.97515e+02 1.15398e+01 1.95983e-04 DD step 70389999 load imb.: force 22.5% Step Time Lambda 70390000 1407800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09599e+03 1.18492e+04 2.12675e+01 6.12795e+01 -8.99410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32656e+04 -1.49126e+04 -1.23092e+05 3.04464e+04 -9.26451e+04 Temperature Pressure (bar) Constr. rmsd 2.98196e+02 -4.71098e+01 2.00249e-04 DD step 70394999 load imb.: force 22.1% Step Time Lambda 70395000 1407900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23188e+03 1.20627e+04 1.98976e+01 4.04006e+01 -8.96555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40893e+04 -1.51447e+04 -1.23535e+05 3.06993e+04 -9.28354e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 -7.35772e+01 2.05488e-04 DD step 70399999 load imb.: force 22.3% Step Time Lambda 70400000 1408000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01521e+03 1.19049e+04 1.53137e+01 8.50048e+01 -8.96793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34985e+04 -1.50541e+04 -1.23211e+05 3.09944e+04 -9.22170e+04 Temperature Pressure (bar) Constr. rmsd 3.03563e+02 -1.97007e+01 1.95841e-04 DD step 70404999 load imb.: force 26.1% Step Time Lambda 70405000 1408100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98277e+03 1.16534e+04 1.58574e+01 4.75149e+01 -8.93206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33158e+04 -1.48131e+04 -1.22750e+05 3.08334e+04 -9.19166e+04 Temperature Pressure (bar) Constr. rmsd 3.01986e+02 -5.19035e+01 1.97730e-04 DD step 70409999 load imb.: force 24.7% Step Time Lambda 70410000 1408200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16944e+03 1.18954e+04 1.74969e+01 5.73180e+01 -8.89550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41434e+04 -1.50731e+04 -1.23032e+05 3.08191e+04 -9.22127e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 2.76420e+01 1.89545e-04 Writing checkpoint, step 70413270 at Thu Apr 2 19:37:57 2015 DD step 70414999 load imb.: force 25.7% Step Time Lambda 70415000 1408300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10747e+03 1.19274e+04 2.22400e+01 7.51328e+01 -8.96792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37039e+04 -1.49837e+04 -1.23235e+05 3.05985e+04 -9.26361e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 -5.53546e+00 1.90907e-04 DD step 70419999 load imb.: force 29.8% Step Time Lambda 70420000 1408400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17157e+03 1.20342e+04 1.64419e+01 6.63592e+01 -8.92985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44392e+04 -1.51257e+04 -1.23575e+05 3.06728e+04 -9.29021e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 -2.07398e+01 1.91893e-04 DD step 70424999 load imb.: force 25.8% Step Time Lambda 70425000 1408500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18119e+03 1.19659e+04 2.61921e+01 5.15211e+01 -8.92505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36723e+04 -1.50205e+04 -1.22718e+05 3.06803e+04 -9.20381e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 1.60486e+01 1.98979e-04 DD step 70429999 load imb.: force 28.4% Step Time Lambda 70430000 1408600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07365e+03 1.18770e+04 1.33056e+01 5.54800e+01 -8.85916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42867e+04 -1.50056e+04 -1.22864e+05 3.07630e+04 -9.21014e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 7.83426e+01 2.04628e-04 DD step 70434999 load imb.: force 23.1% Step Time Lambda 70435000 1408700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01607e+03 1.20482e+04 1.87723e+01 4.33321e+01 -8.94362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39431e+04 -1.50659e+04 -1.23319e+05 3.08526e+04 -9.24662e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 -2.62463e+01 2.02593e-04 DD step 70439999 load imb.: force 21.9% Step Time Lambda 70440000 1408800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14501e+03 1.20150e+04 1.52116e+01 5.55780e+01 -8.89802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.49614e+04 -1.22918e+05 3.11242e+04 -9.17939e+04 Temperature Pressure (bar) Constr. rmsd 3.04834e+02 1.45693e+02 1.94959e-04 DD step 70444999 load imb.: force 33.5% Step Time Lambda 70445000 1408900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96215e+03 1.16082e+04 2.01890e+01 4.74959e+01 -8.91256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33957e+04 -1.48452e+04 -1.22728e+05 3.04962e+04 -9.22322e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -4.22002e+01 1.87121e-04 DD step 70449999 load imb.: force 26.7% Step Time Lambda 70450000 1409000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12508e+03 1.20681e+04 2.28904e+01 5.95213e+01 -8.93693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37745e+04 -1.51676e+04 -1.23036e+05 3.07168e+04 -9.23190e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 2.03047e+01 1.93605e-04 DD step 70454999 load imb.: force 28.2% Step Time Lambda 70455000 1409100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10210e+03 1.19166e+04 2.84543e+01 5.02933e+01 -8.87678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42294e+04 -1.50696e+04 -1.22969e+05 3.05264e+04 -9.24430e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -2.78890e+01 1.86049e-04 DD step 70459999 load imb.: force 22.6% Step Time Lambda 70460000 1409200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10226e+03 1.19061e+04 2.65003e+01 5.38503e+01 -8.95010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38918e+04 -1.50937e+04 -1.23398e+05 3.04821e+04 -9.29156e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -4.63428e+01 1.90074e-04 DD step 70464999 load imb.: force 27.3% Step Time Lambda 70465000 1409300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99783e+03 1.18714e+04 2.34981e+01 5.14156e+01 -8.88070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37715e+04 -1.49542e+04 -1.22589e+05 3.01193e+04 -9.24694e+04 Temperature Pressure (bar) Constr. rmsd 2.94991e+02 -2.58028e+01 1.98376e-04 DD step 70469999 load imb.: force 25.2% Step Time Lambda 70470000 1409400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95055e+03 1.17560e+04 2.28628e+01 6.06748e+01 -8.90178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35479e+04 -1.48231e+04 -1.22599e+05 3.09925e+04 -9.16063e+04 Temperature Pressure (bar) Constr. rmsd 3.03544e+02 -2.09155e+01 1.92428e-04 DD step 70474999 load imb.: force 29.8% Step Time Lambda 70475000 1409500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08256e+03 1.22503e+04 8.47969e+00 4.39038e+01 -8.86961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49714e+04 -1.49533e+04 -1.23236e+05 3.03988e+04 -9.28367e+04 Temperature Pressure (bar) Constr. rmsd 2.97729e+02 1.05152e+02 2.05296e-04 DD step 70479999 load imb.: force 25.3% Step Time Lambda 70480000 1409600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24354e+03 1.19384e+04 1.49883e+01 5.13963e+01 -8.94182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37571e+04 -1.50193e+04 -1.22946e+05 3.08528e+04 -9.20935e+04 Temperature Pressure (bar) Constr. rmsd 3.02176e+02 -1.14997e+02 1.89249e-04 DD step 70484999 load imb.: force 23.0% Step Time Lambda 70485000 1409700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21087e+03 1.17876e+04 1.02269e+01 5.15414e+01 -8.93157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37028e+04 -1.51004e+04 -1.23059e+05 3.03533e+04 -9.27054e+04 Temperature Pressure (bar) Constr. rmsd 2.97284e+02 -8.81406e+00 1.89236e-04 DD step 70489999 load imb.: force 27.4% Step Time Lambda 70490000 1409800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24199e+03 1.17280e+04 2.80174e+01 6.06941e+01 -8.99508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35059e+04 -1.49550e+04 -1.23353e+05 3.03755e+04 -9.29776e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 1.06280e+01 1.82410e-04 DD step 70494999 load imb.: force 22.9% Step Time Lambda 70495000 1409900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07063e+03 1.19476e+04 1.54965e+01 7.53258e+01 -8.91082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44280e+04 -1.49709e+04 -1.23398e+05 3.08809e+04 -9.25172e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 1.22279e+02 2.05860e-04 DD step 70499999 load imb.: force 26.7% Step Time Lambda 70500000 1410000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99794e+03 1.19377e+04 3.04968e+01 5.46442e+01 -8.98244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38119e+04 -1.50298e+04 -1.23645e+05 3.08522e+04 -9.27931e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 -1.99495e+01 2.03456e-04 DD step 70504999 load imb.: force 20.9% Step Time Lambda 70505000 1410100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15252e+03 1.17807e+04 2.45224e+01 4.07849e+01 -8.92911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40328e+04 -1.48972e+04 -1.23223e+05 3.07271e+04 -9.24954e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 2.86996e+01 1.88594e-04 DD step 70509999 load imb.: force 27.1% Step Time Lambda 70510000 1410200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94080e+03 1.18847e+04 1.79688e+01 8.33372e+01 -8.95840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38674e+04 -1.49046e+04 -1.23429e+05 3.07872e+04 -9.26420e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 7.73153e+01 1.95609e-04 DD step 70514999 load imb.: force 20.6% Step Time Lambda 70515000 1410300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96706e+03 1.18905e+04 1.24219e+01 6.51928e+01 -8.88433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37668e+04 -1.49691e+04 -1.22644e+05 3.08387e+04 -9.18052e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 -1.04013e+01 2.09118e-04 DD step 70519999 load imb.: force 27.1% Step Time Lambda 70520000 1410400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17008e+03 1.17024e+04 1.72118e+01 5.91097e+01 -8.92811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36454e+04 -1.49251e+04 -1.22903e+05 3.07103e+04 -9.21924e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 2.45127e+01 1.97975e-04 DD step 70524999 load imb.: force 21.6% Step Time Lambda 70525000 1410500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92527e+03 1.18630e+04 1.57144e+01 6.51187e+01 -8.91255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41985e+04 -1.49214e+04 -1.23376e+05 3.09213e+04 -9.24550e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 -3.06732e+01 1.98305e-04 DD step 70529999 load imb.: force 23.9% Step Time Lambda 70530000 1410600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10724e+03 1.17636e+04 2.30084e+01 6.72774e+01 -8.91668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36296e+04 -1.49566e+04 -1.22792e+05 3.04957e+04 -9.22962e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 -1.60917e+01 1.99895e-04 DD step 70534999 load imb.: force 22.3% Step Time Lambda 70535000 1410700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25207e+03 1.17896e+04 1.52448e+01 5.52207e+01 -8.90105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45854e+04 -1.51449e+04 -1.23629e+05 3.08740e+04 -9.27547e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 7.20934e+01 1.93334e-04 DD step 70539999 load imb.: force 25.1% Step Time Lambda 70540000 1410800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10660e+03 1.19299e+04 1.45516e+01 7.87623e+01 -8.86602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40427e+04 -1.50651e+04 -1.22638e+05 3.02797e+04 -9.23584e+04 Temperature Pressure (bar) Constr. rmsd 2.96563e+02 -5.03413e+00 1.82170e-04 DD step 70544999 load imb.: force 23.6% Step Time Lambda 70545000 1410900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95150e+03 1.18263e+04 2.16038e+01 6.62779e+01 -8.94624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32252e+04 -1.48388e+04 -1.22661e+05 3.08982e+04 -9.17624e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 6.37930e+01 2.02862e-04 DD step 70549999 load imb.: force 23.2% Step Time Lambda 70550000 1411000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01829e+03 1.19447e+04 1.03526e+01 6.43008e+01 -8.95872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42488e+04 -1.50163e+04 -1.23815e+05 3.09746e+04 -9.28400e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 7.40428e+01 1.98564e-04 DD step 70554999 load imb.: force 21.6% Step Time Lambda 70555000 1411100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16282e+03 1.18575e+04 1.25751e+01 8.92547e+01 -8.93279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36646e+04 -1.49926e+04 -1.22863e+05 3.06182e+04 -9.22447e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 4.67671e+01 2.04380e-04 DD step 70559999 load imb.: force 26.3% Step Time Lambda 70560000 1411200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09816e+03 1.22377e+04 8.61992e+00 5.47930e+01 -8.97604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47187e+04 -1.52647e+04 -1.24345e+05 3.01878e+04 -9.41569e+04 Temperature Pressure (bar) Constr. rmsd 2.95662e+02 -9.42210e+01 1.96349e-04 DD step 70564999 load imb.: force 28.1% Step Time Lambda 70565000 1411300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08297e+03 1.18034e+04 1.35861e+01 5.31704e+01 -8.94099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37601e+04 -1.49728e+04 -1.23190e+05 3.06733e+04 -9.25165e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 1.10040e+02 1.94528e-04 DD step 70569999 load imb.: force 25.5% Step Time Lambda 70570000 1411400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88935e+03 1.16723e+04 4.99400e+00 4.92190e+01 -8.97085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33490e+04 -1.48763e+04 -1.23318e+05 3.05219e+04 -9.27961e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 3.39319e+01 1.98959e-04 DD step 70574999 load imb.: force 23.6% Step Time Lambda 70575000 1411500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01666e+03 1.18814e+04 2.40882e+01 7.69110e+01 -8.88368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44032e+04 -1.50191e+04 -1.23260e+05 3.08912e+04 -9.23689e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 5.75814e+01 1.99196e-04 DD step 70579999 load imb.: force 25.8% Step Time Lambda 70580000 1411600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16525e+03 1.19242e+04 1.30515e+01 4.64523e+01 -8.94643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37609e+04 -1.50054e+04 -1.23082e+05 3.05054e+04 -9.25762e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -1.03454e+02 1.85688e-04 DD step 70584999 load imb.: force 24.2% Step Time Lambda 70585000 1411700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95835e+03 1.17825e+04 1.46756e+01 5.65971e+01 -8.92743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34428e+04 -1.49802e+04 -1.22885e+05 3.03648e+04 -9.25203e+04 Temperature Pressure (bar) Constr. rmsd 2.97396e+02 1.34662e+01 1.99929e-04 DD step 70589999 load imb.: force 25.6% Step Time Lambda 70590000 1411800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14992e+03 1.21232e+04 1.30568e+01 5.30175e+01 -8.98085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44705e+04 -1.52836e+04 -1.24223e+05 3.00519e+04 -9.41716e+04 Temperature Pressure (bar) Constr. rmsd 2.94331e+02 -2.52050e+00 1.95417e-04 DD step 70594999 load imb.: force 24.9% Step Time Lambda 70595000 1411900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91395e+03 1.18468e+04 4.02704e+01 6.38149e+01 -8.91826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38819e+04 -1.49298e+04 -1.23129e+05 3.04012e+04 -9.27282e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 4.67291e+01 1.94581e-04 DD step 70599999 load imb.: force 20.7% Step Time Lambda 70600000 1412000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93370e+03 1.20363e+04 2.50362e+01 7.11579e+01 -8.96274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39937e+04 -1.50406e+04 -1.23596e+05 3.07069e+04 -9.28887e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 1.01658e+01 1.89087e-04 DD step 70604999 load imb.: force 19.8% Step Time Lambda 70605000 1412100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89630e+03 1.18827e+04 1.64321e+01 5.42345e+01 -8.93667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36300e+04 -1.49217e+04 -1.23069e+05 3.04177e+04 -9.26510e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 6.90172e+01 1.94232e-04 DD step 70609999 load imb.: force 22.1% Step Time Lambda 70610000 1412200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90029e+03 1.17250e+04 1.79337e+01 4.63350e+01 -8.92056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39018e+04 -1.49208e+04 -1.23339e+05 3.06504e+04 -9.26883e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 5.89528e+01 1.95760e-04 DD step 70614999 load imb.: force 21.3% Step Time Lambda 70615000 1412300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12645e+03 1.19685e+04 2.15197e+01 5.56784e+01 -8.92366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43256e+04 -1.51549e+04 -1.23545e+05 3.07417e+04 -9.28033e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 4.41647e+01 1.90319e-04 DD step 70619999 load imb.: force 27.2% Step Time Lambda 70620000 1412400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89889e+03 1.18182e+04 1.30490e+01 6.08800e+01 -8.95199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40446e+04 -1.49752e+04 -1.23749e+05 3.10153e+04 -9.27335e+04 Temperature Pressure (bar) Constr. rmsd 3.03767e+02 4.00618e+01 2.00160e-04 DD step 70624999 load imb.: force 25.3% Step Time Lambda 70625000 1412500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01355e+03 1.20488e+04 1.58309e+01 5.94151e+01 -8.88421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.51150e+04 -1.23176e+05 3.05057e+04 -9.26702e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 -5.92802e+01 1.83475e-04 DD step 70629999 load imb.: force 24.3% Step Time Lambda 70630000 1412600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89045e+03 1.18421e+04 2.00963e+01 5.74356e+01 -8.92746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37126e+04 -1.49501e+04 -1.23127e+05 3.04678e+04 -9.26593e+04 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 -4.66825e+01 2.07648e-04 DD step 70634999 load imb.: force 24.1% Step Time Lambda 70635000 1412700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16186e+03 1.16970e+04 2.29626e+01 6.52160e+01 -8.95153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39006e+04 -1.49858e+04 -1.23455e+05 3.03562e+04 -9.30986e+04 Temperature Pressure (bar) Constr. rmsd 2.97311e+02 7.68378e+00 1.99400e-04 DD step 70639999 load imb.: force 29.0% Step Time Lambda 70640000 1412800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14757e+03 1.20525e+04 2.31012e+01 4.63970e+01 -8.99745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38347e+04 -1.50377e+04 -1.23577e+05 3.11195e+04 -9.24580e+04 Temperature Pressure (bar) Constr. rmsd 3.04788e+02 -7.26561e+01 2.00702e-04 DD step 70644999 load imb.: force 30.8% Step Time Lambda 70645000 1412900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08320e+03 1.17868e+04 1.73696e+01 4.96379e+01 -8.91296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41375e+04 -1.49798e+04 -1.23310e+05 3.04296e+04 -9.28802e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -6.72148e+00 1.92833e-04 DD step 70649999 load imb.: force 28.5% Step Time Lambda 70650000 1413000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23917e+03 1.17688e+04 1.56695e+01 5.13049e+01 -8.86658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.50319e+04 -1.22672e+05 3.08631e+04 -9.18091e+04 Temperature Pressure (bar) Constr. rmsd 3.02277e+02 -3.27090e+01 1.95950e-04 DD step 70654999 load imb.: force 22.0% Step Time Lambda 70655000 1413100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24842e+03 1.19432e+04 1.29273e+01 6.36680e+01 -8.90655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44086e+04 -1.51242e+04 -1.23330e+05 3.06673e+04 -9.26628e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 8.57347e+00 1.91280e-04 DD step 70659999 load imb.: force 23.5% Step Time Lambda 70660000 1413200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08234e+03 1.17516e+04 2.20455e+01 5.30512e+01 -8.89357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36294e+04 -1.50725e+04 -1.22729e+05 3.06715e+04 -9.20571e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 -2.77762e+01 1.94810e-04 DD step 70664999 load imb.: force 24.0% Step Time Lambda 70665000 1413300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20631e+03 1.20036e+04 2.14800e+01 7.10905e+01 -8.83970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43039e+04 -1.50464e+04 -1.22445e+05 3.05128e+04 -9.19319e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 2.61568e+01 1.98794e-04 DD step 70669999 load imb.: force 28.3% Step Time Lambda 70670000 1413400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04259e+03 1.18398e+04 1.94499e+01 7.20373e+01 -8.95819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35644e+04 -1.49175e+04 -1.23090e+05 3.09559e+04 -9.21340e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 1.01041e+02 1.97288e-04 DD step 70674999 load imb.: force 20.6% Step Time Lambda 70675000 1413500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20811e+03 1.18193e+04 2.37195e+01 4.54509e+01 -8.91644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41303e+04 -1.49642e+04 -1.23162e+05 3.05183e+04 -9.26441e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -2.99621e+00 1.90029e-04 DD step 70679999 load imb.: force 22.6% Step Time Lambda 70680000 1413600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13747e+03 1.19030e+04 1.19551e+01 5.69429e+01 -8.85652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46904e+04 -1.51794e+04 -1.23326e+05 3.05313e+04 -9.27944e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 1.88222e+01 1.92652e-04 DD step 70684999 load imb.: force 29.6% Step Time Lambda 70685000 1413700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98453e+03 1.19913e+04 2.73985e+01 5.84590e+01 -8.94097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43996e+04 -1.51127e+04 -1.23860e+05 3.03950e+04 -9.34653e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 3.25453e+01 1.87699e-04 DD step 70689999 load imb.: force 25.9% Step Time Lambda 70690000 1413800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28857e+03 1.17535e+04 1.85406e+01 5.53511e+01 -8.99554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38215e+04 -1.49537e+04 -1.23615e+05 3.04008e+04 -9.32138e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 6.96765e+01 1.91763e-04 DD step 70694999 load imb.: force 26.2% Step Time Lambda 70695000 1413900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18879e+03 1.17580e+04 1.41084e+01 6.98730e+01 -8.93904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43607e+04 -1.50028e+04 -1.23723e+05 3.02658e+04 -9.34573e+04 Temperature Pressure (bar) Constr. rmsd 2.96427e+02 3.78755e+01 1.96198e-04 DD step 70699999 load imb.: force 27.8% Step Time Lambda 70700000 1414000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03468e+03 1.19596e+04 2.67657e+01 7.12330e+01 -8.88374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43172e+04 -1.50639e+04 -1.23126e+05 3.09746e+04 -9.21516e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 5.06057e+01 1.93720e-04 DD step 70704999 load imb.: force 24.7% Step Time Lambda 70705000 1414100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11195e+03 1.19109e+04 1.97703e+01 3.64826e+01 -8.90466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39087e+04 -1.50571e+04 -1.22933e+05 3.11377e+04 -9.17955e+04 Temperature Pressure (bar) Constr. rmsd 3.04966e+02 1.53723e+01 2.08903e-04 DD step 70709999 load imb.: force 23.1% Step Time Lambda 70710000 1414200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30103e+03 1.17926e+04 1.74072e+01 9.76773e+01 -8.93029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.50080e+04 -1.23094e+05 3.05983e+04 -9.24953e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 5.28145e+01 1.89216e-04 DD step 70714999 load imb.: force 25.6% Step Time Lambda 70715000 1414300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85546e+03 1.18475e+04 1.97338e+01 5.04245e+01 -8.90646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40106e+04 -1.49433e+04 -1.23245e+05 3.03466e+04 -9.28988e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -3.42311e+01 1.99210e-04 DD step 70719999 load imb.: force 24.5% Step Time Lambda 70720000 1414400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07726e+03 1.18548e+04 2.62907e+01 4.01349e+01 -8.93197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34585e+04 -1.50325e+04 -1.22812e+05 2.99950e+04 -9.28172e+04 Temperature Pressure (bar) Constr. rmsd 2.93775e+02 -5.24265e+01 1.82409e-04 DD step 70724999 load imb.: force 24.3% Step Time Lambda 70725000 1414500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09990e+03 1.18367e+04 1.48772e+01 3.24922e+01 -8.92203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40456e+04 -1.48636e+04 -1.23145e+05 3.08665e+04 -9.22790e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 4.27078e+00 1.95205e-04 DD step 70729999 load imb.: force 21.7% Step Time Lambda 70730000 1414600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80869e+03 1.20271e+04 1.12549e+01 4.19768e+01 -8.88440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43991e+04 -1.50836e+04 -1.23438e+05 3.09151e+04 -9.25226e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 -2.60306e+01 2.03919e-04 DD step 70734999 load imb.: force 22.3% Step Time Lambda 70735000 1414700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12284e+03 1.17038e+04 1.13569e+01 5.82404e+01 -8.90817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36370e+04 -1.49533e+04 -1.22776e+05 3.05277e+04 -9.22481e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 1.51837e+02 2.04001e-04 DD step 70739999 load imb.: force 29.3% Step Time Lambda 70740000 1414800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91166e+03 1.15458e+04 1.38951e+01 5.27733e+01 -8.99966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32231e+04 -1.48510e+04 -1.23547e+05 3.07643e+04 -9.27823e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 1.29168e+02 2.01858e-04 DD step 70744999 load imb.: force 27.4% Step Time Lambda 70745000 1414900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95108e+03 1.18656e+04 1.27289e+01 5.40241e+01 -8.93599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43554e+04 -1.48562e+04 -1.23688e+05 3.04866e+04 -9.32015e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 -5.92597e+01 1.90196e-04 DD step 70749999 load imb.: force 20.8% Step Time Lambda 70750000 1415000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05124e+03 1.18155e+04 1.80832e+01 6.18168e+01 -8.95678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37684e+04 -1.50140e+04 -1.23404e+05 3.02191e+04 -9.31844e+04 Temperature Pressure (bar) Constr. rmsd 2.95969e+02 8.76953e+00 1.90430e-04 DD step 70754999 load imb.: force 23.9% Step Time Lambda 70755000 1415100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99356e+03 1.19628e+04 7.43798e+00 4.22682e+01 -8.92568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42023e+04 -1.50408e+04 -1.23494e+05 3.08477e+04 -9.26461e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -6.56680e+01 1.96698e-04 DD step 70759999 load imb.: force 21.0% Step Time Lambda 70760000 1415200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27492e+03 1.19148e+04 1.58258e+01 4.77547e+01 -8.92631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45515e+04 -1.52346e+04 -1.23796e+05 3.05859e+04 -9.32100e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 6.52675e+01 2.00538e-04 DD step 70764999 load imb.: force 22.7% Step Time Lambda 70765000 1415300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02840e+03 1.19689e+04 1.41813e+01 6.19729e+01 -8.89200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38466e+04 -1.51842e+04 -1.22877e+05 3.11347e+04 -9.17427e+04 Temperature Pressure (bar) Constr. rmsd 3.04937e+02 -4.78892e+00 2.02600e-04 DD step 70769999 load imb.: force 25.9% Step Time Lambda 70770000 1415400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01184e+03 1.17038e+04 5.81309e+00 5.24968e+01 -9.01296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32565e+04 -1.47805e+04 -1.23393e+05 3.06969e+04 -9.26958e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 -3.47637e+00 2.05657e-04 DD step 70774999 load imb.: force 23.2% Step Time Lambda 70775000 1415500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01551e+03 1.20056e+04 1.03236e+01 5.13803e+01 -9.01992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39934e+04 -1.50868e+04 -1.24197e+05 3.04295e+04 -9.37670e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 -2.25882e+01 1.91116e-04 DD step 70779999 load imb.: force 22.6% Step Time Lambda 70780000 1415600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10993e+03 1.18308e+04 1.47663e+01 6.31447e+01 -8.92393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37246e+04 -1.50394e+04 -1.22985e+05 3.09995e+04 -9.19852e+04 Temperature Pressure (bar) Constr. rmsd 3.03612e+02 5.28539e+01 2.00369e-04 DD step 70784999 load imb.: force 22.1% Step Time Lambda 70785000 1415700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98551e+03 1.18404e+04 1.26064e+01 4.07581e+01 -8.88582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39747e+04 -1.48560e+04 -1.22810e+05 3.10825e+04 -9.17270e+04 Temperature Pressure (bar) Constr. rmsd 3.04426e+02 4.68812e+01 1.98866e-04 DD step 70789999 load imb.: force 23.3% Step Time Lambda 70790000 1415800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02142e+03 1.17190e+04 2.05253e+01 5.56717e+01 -8.90313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40691e+04 -1.48811e+04 -1.23165e+05 3.05542e+04 -9.26106e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 5.85965e+01 1.93520e-04 DD step 70794999 load imb.: force 25.6% Step Time Lambda 70795000 1415900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87877e+03 1.18360e+04 1.13582e+01 6.89715e+01 -8.90511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38108e+04 -1.48915e+04 -1.22958e+05 3.02666e+04 -9.26917e+04 Temperature Pressure (bar) Constr. rmsd 2.96435e+02 2.63135e+01 1.93262e-04 DD step 70799999 load imb.: force 21.3% Step Time Lambda 70800000 1416000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37312e+03 1.17443e+04 1.31778e+01 5.88203e+01 -8.98773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41940e+04 -1.50987e+04 -1.23981e+05 3.08147e+04 -9.31658e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 -4.13282e+01 2.02121e-04 DD step 70804999 load imb.: force 26.5% Step Time Lambda 70805000 1416100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12468e+03 1.17961e+04 1.30581e+01 6.52363e+01 -8.97544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32434e+04 -1.48565e+04 -1.22855e+05 3.05511e+04 -9.23041e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 1.35735e+01 1.96261e-04 DD step 70809999 load imb.: force 22.4% Step Time Lambda 70810000 1416200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10765e+03 1.18425e+04 9.62908e+00 6.64967e+01 -8.93638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36950e+04 -1.51237e+04 -1.23156e+05 3.10772e+04 -9.20791e+04 Temperature Pressure (bar) Constr. rmsd 3.04373e+02 1.38252e+01 1.96056e-04 DD step 70814999 load imb.: force 22.5% Step Time Lambda 70815000 1416300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06851e+03 1.20266e+04 1.20157e+01 6.01089e+01 -8.94395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39520e+04 -1.49508e+04 -1.23175e+05 3.06245e+04 -9.25506e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -2.09530e+01 2.07532e-04 DD step 70819999 load imb.: force 24.8% Step Time Lambda 70820000 1416400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05778e+03 1.19782e+04 2.29868e+01 4.97785e+01 -8.94761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38740e+04 -1.49544e+04 -1.23196e+05 3.07214e+04 -9.24743e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 -2.04274e+01 2.03464e-04 DD step 70824999 load imb.: force 20.7% Step Time Lambda 70825000 1416500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26928e+03 1.16645e+04 2.33912e+01 5.84851e+01 -8.99552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40964e+04 -1.49768e+04 -1.24013e+05 3.03783e+04 -9.36344e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 6.26408e+01 1.96155e-04 DD step 70829999 load imb.: force 24.7% Step Time Lambda 70830000 1416600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97213e+03 1.20774e+04 1.44722e+01 5.05972e+01 -8.93566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40610e+04 -1.50780e+04 -1.23381e+05 3.07728e+04 -9.26082e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 5.64032e+00 1.92135e-04 DD step 70834999 load imb.: force 21.9% Step Time Lambda 70835000 1416700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01184e+03 1.19525e+04 1.18664e+01 5.10362e+01 -8.88328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40752e+04 -1.51318e+04 -1.23013e+05 3.11325e+04 -9.18800e+04 Temperature Pressure (bar) Constr. rmsd 3.04915e+02 2.12197e+01 2.07471e-04 DD step 70839999 load imb.: force 24.9% Step Time Lambda 70840000 1416800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04928e+03 1.17362e+04 1.21819e+01 8.47178e+01 -8.98174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32239e+04 -1.48538e+04 -1.23013e+05 3.07418e+04 -9.22709e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 8.04111e+01 1.92270e-04 DD step 70844999 load imb.: force 26.0% Step Time Lambda 70845000 1416900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98654e+03 1.19446e+04 2.77110e+01 6.11940e+01 -8.95872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44370e+04 -1.50681e+04 -1.24072e+05 3.04978e+04 -9.35746e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 1.87151e+01 1.86546e-04 DD step 70849999 load imb.: force 28.2% Step Time Lambda 70850000 1417000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92231e+03 1.17746e+04 5.73713e+00 7.53783e+01 -8.92060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36468e+04 -1.50406e+04 -1.23115e+05 3.07673e+04 -9.23481e+04 Temperature Pressure (bar) Constr. rmsd 3.01338e+02 -2.90286e+01 1.86555e-04 DD step 70854999 load imb.: force 23.0% Step Time Lambda 70855000 1417100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14503e+03 1.18243e+04 2.01658e+01 5.19825e+01 -8.94418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39346e+04 -1.50505e+04 -1.23386e+05 3.06965e+04 -9.26890e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 1.52893e+01 2.05659e-04 DD step 70859999 load imb.: force 26.8% Step Time Lambda 70860000 1417200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00372e+03 1.20975e+04 1.43259e+01 5.86950e+01 -8.96258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.52243e+04 -1.24157e+05 3.02590e+04 -9.38978e+04 Temperature Pressure (bar) Constr. rmsd 2.96360e+02 -6.60819e+01 1.96724e-04 DD step 70864999 load imb.: force 23.6% Step Time Lambda 70865000 1417300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06868e+03 1.18956e+04 4.49352e+01 6.33989e+01 -8.91407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41220e+04 -1.49889e+04 -1.23179e+05 3.09982e+04 -9.21808e+04 Temperature Pressure (bar) Constr. rmsd 3.03599e+02 7.43341e+01 1.96921e-04 Writing checkpoint, step 70868685 at Thu Apr 2 19:52:57 2015 DD step 70869999 load imb.: force 25.3% Step Time Lambda 70870000 1417400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07091e+03 1.20121e+04 1.43016e+01 3.94633e+01 -8.94039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.50096e+04 -1.23072e+05 3.05820e+04 -9.24905e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 -2.71950e+01 2.01696e-04 DD step 70874999 load imb.: force 24.3% Step Time Lambda 70875000 1417500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89427e+03 1.21154e+04 1.70093e+01 5.94779e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44572e+04 -1.50477e+04 -1.23684e+05 3.09061e+04 -9.27783e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 4.08425e+01 2.08658e-04 DD step 70879999 load imb.: force 34.1% Step Time Lambda 70880000 1417600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05429e+03 1.19339e+04 1.58549e+01 5.88672e+01 -8.91608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37576e+04 -1.50366e+04 -1.22892e+05 3.08305e+04 -9.20615e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 -3.93286e+01 1.90501e-04 DD step 70884999 load imb.: force 21.0% Step Time Lambda 70885000 1417700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16233e+03 1.19368e+04 1.13485e+01 5.40421e+01 -8.92429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39543e+04 -1.50109e+04 -1.23044e+05 3.04911e+04 -9.25526e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 7.57474e+01 1.85656e-04 DD step 70889999 load imb.: force 26.1% Step Time Lambda 70890000 1417800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03085e+03 1.19174e+04 1.17831e+01 6.04852e+01 -8.97907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38946e+04 -1.50852e+04 -1.23750e+05 3.10154e+04 -9.27346e+04 Temperature Pressure (bar) Constr. rmsd 3.03768e+02 -8.07180e+01 2.04497e-04 DD step 70894999 load imb.: force 23.4% Step Time Lambda 70895000 1417900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16648e+03 1.18329e+04 1.87830e+01 6.24804e+01 -8.88177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37723e+04 -1.50312e+04 -1.22541e+05 3.05774e+04 -9.19632e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 5.16136e+01 2.00180e-04 DD step 70899999 load imb.: force 25.5% Step Time Lambda 70900000 1418000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06547e+03 1.16737e+04 2.19618e+01 5.81396e+01 -8.94338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28351e+04 -1.49251e+04 -1.22375e+05 3.06439e+04 -9.17308e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 1.57745e+01 1.96490e-04 DD step 70904999 load imb.: force 25.0% Step Time Lambda 70905000 1418100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16648e+03 1.21217e+04 1.77539e+01 6.82547e+01 -9.01153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44144e+04 -1.51294e+04 -1.24285e+05 3.10753e+04 -9.32096e+04 Temperature Pressure (bar) Constr. rmsd 3.04355e+02 5.02982e+00 2.07655e-04 DD step 70909999 load imb.: force 27.7% Step Time Lambda 70910000 1418200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15433e+03 1.17790e+04 1.91997e+01 5.33711e+01 -8.88653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38217e+04 -1.50104e+04 -1.22691e+05 3.03064e+04 -9.23851e+04 Temperature Pressure (bar) Constr. rmsd 2.96824e+02 5.78399e+00 1.97552e-04 DD step 70914999 load imb.: force 23.9% Step Time Lambda 70915000 1418300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02080e+03 1.21717e+04 1.00512e+01 6.07914e+01 -8.89948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44560e+04 -1.51772e+04 -1.23365e+05 3.11775e+04 -9.21871e+04 Temperature Pressure (bar) Constr. rmsd 3.05356e+02 -5.67924e+01 2.08808e-04 DD step 70919999 load imb.: force 26.5% Step Time Lambda 70920000 1418400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17273e+03 1.18048e+04 3.33075e+01 6.31458e+01 -8.91401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40691e+04 -1.50990e+04 -1.23234e+05 3.05727e+04 -9.26615e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 1.86302e+01 1.92792e-04 DD step 70924999 load imb.: force 25.4% Step Time Lambda 70925000 1418500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85898e+03 1.16356e+04 4.20826e+01 6.58196e+01 -8.94869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30326e+04 -1.48874e+04 -1.22804e+05 3.06839e+04 -9.21206e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -8.51773e+01 1.94224e-04 DD step 70929999 load imb.: force 22.0% Step Time Lambda 70930000 1418600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90943e+03 1.18644e+04 1.78017e+01 6.97597e+01 -8.88908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37356e+04 -1.49835e+04 -1.22749e+05 3.09690e+04 -9.17796e+04 Temperature Pressure (bar) Constr. rmsd 3.03314e+02 5.19542e+00 1.79799e-04 DD step 70934999 load imb.: force 20.9% Step Time Lambda 70935000 1418700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21358e+03 1.20535e+04 2.41273e+01 6.71212e+01 -8.91217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42346e+04 -1.51297e+04 -1.23128e+05 3.05156e+04 -9.26122e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 2.72394e+01 1.95781e-04 DD step 70939999 load imb.: force 23.1% Step Time Lambda 70940000 1418800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21437e+03 1.17871e+04 7.37631e+00 5.94589e+01 -8.92950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40477e+04 -1.50061e+04 -1.23281e+05 3.09349e+04 -9.23456e+04 Temperature Pressure (bar) Constr. rmsd 3.02980e+02 9.31921e+00 2.10022e-04 DD step 70944999 load imb.: force 22.2% Step Time Lambda 70945000 1418900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04277e+03 1.18164e+04 1.01491e+01 5.95755e+01 -8.84905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38423e+04 -1.50727e+04 -1.22477e+05 3.04079e+04 -9.20688e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 1.04540e+01 1.95538e-04 DD step 70949999 load imb.: force 27.9% Step Time Lambda 70950000 1419000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16171e+03 1.18008e+04 1.34819e+01 4.86456e+01 -8.92253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41615e+04 -1.50204e+04 -1.23383e+05 3.02831e+04 -9.30995e+04 Temperature Pressure (bar) Constr. rmsd 2.96596e+02 1.07972e+01 1.92279e-04 DD step 70954999 load imb.: force 26.0% Step Time Lambda 70955000 1419100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03517e+03 1.19553e+04 2.08543e+01 6.11113e+01 -8.86093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40650e+04 -1.49293e+04 -1.22531e+05 3.05743e+04 -9.19568e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 5.24419e+00 2.05025e-04 DD step 70959999 load imb.: force 33.1% Step Time Lambda 70960000 1419200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95024e+03 1.16564e+04 2.24963e+01 6.64472e+01 -8.90295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36971e+04 -1.50070e+04 -1.23038e+05 3.08611e+04 -9.21769e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 -6.36981e+01 2.12235e-04 DD step 70964999 load imb.: force 22.8% Step Time Lambda 70965000 1419300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95450e+03 1.19894e+04 1.41404e+01 4.36233e+01 -8.93328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39814e+04 -1.50382e+04 -1.23351e+05 3.05662e+04 -9.27845e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 -6.82628e+01 1.90724e-04 DD step 70969999 load imb.: force 25.2% Step Time Lambda 70970000 1419400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91862e+03 1.19255e+04 2.94236e+01 4.47154e+01 -8.95093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41978e+04 -1.49640e+04 -1.23753e+05 3.06544e+04 -9.30985e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 -1.91996e+01 1.88937e-04 DD step 70974999 load imb.: force 26.4% Step Time Lambda 70975000 1419500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99693e+03 1.19017e+04 1.47539e+01 3.99251e+01 -8.93709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38793e+04 -1.50005e+04 -1.23297e+05 3.04066e+04 -9.28908e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 2.78647e+01 1.95558e-04 DD step 70979999 load imb.: force 27.2% Step Time Lambda 70980000 1419600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74814e+03 1.20343e+04 2.98030e+01 8.98485e+01 -8.89988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43403e+04 -1.50124e+04 -1.23449e+05 3.06733e+04 -9.27761e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 1.76395e+02 1.83324e-04 DD step 70984999 load imb.: force 25.6% Step Time Lambda 70985000 1419700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01723e+03 1.20338e+04 3.07503e+01 4.87797e+01 -8.96282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39471e+04 -1.49629e+04 -1.23408e+05 3.07714e+04 -9.26362e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 -1.86831e+01 2.04636e-04 DD step 70989999 load imb.: force 27.5% Step Time Lambda 70990000 1419800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19341e+03 1.17455e+04 2.84032e+01 5.51377e+01 -8.95232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36672e+04 -1.50122e+04 -1.23180e+05 3.03668e+04 -9.28133e+04 Temperature Pressure (bar) Constr. rmsd 2.97415e+02 -1.70153e+01 1.92957e-04 DD step 70994999 load imb.: force 21.2% Step Time Lambda 70995000 1419900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15449e+03 1.18597e+04 1.72332e+01 6.81884e+01 -8.96589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38499e+04 -1.50953e+04 -1.23504e+05 3.05547e+04 -9.29497e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 -6.33451e+01 1.96515e-04 DD step 70999999 load imb.: force 21.9% Step Time Lambda 71000000 1420000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21721e+03 1.17697e+04 2.40413e+01 5.96516e+01 -8.90007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37519e+04 -1.50439e+04 -1.22726e+05 3.09731e+04 -9.17527e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 2.30271e+01 1.98584e-04 DD step 71004999 load imb.: force 24.3% Step Time Lambda 71005000 1420100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16086e+03 1.17228e+04 1.33440e+01 6.49703e+01 -8.97329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31414e+04 -1.49622e+04 -1.22874e+05 3.02371e+04 -9.26374e+04 Temperature Pressure (bar) Constr. rmsd 2.96145e+02 9.13704e+01 2.02033e-04 DD step 71009999 load imb.: force 29.0% Step Time Lambda 71010000 1420200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26668e+03 1.20308e+04 1.00835e+01 6.08389e+01 -8.98160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40113e+04 -1.50905e+04 -1.23549e+05 3.08463e+04 -9.27032e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 -4.73167e+01 1.97873e-04 DD step 71014999 load imb.: force 24.9% Step Time Lambda 71015000 1420300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12889e+03 1.18152e+04 7.27418e+00 6.97265e+01 -8.90297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36536e+04 -1.49701e+04 -1.22632e+05 3.08001e+04 -9.18322e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -1.07393e+01 2.06666e-04 DD step 71019999 load imb.: force 22.4% Step Time Lambda 71020000 1420400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24603e+03 1.19000e+04 2.02657e+01 4.60503e+01 -8.92500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36248e+04 -1.50590e+04 -1.22722e+05 3.05161e+04 -9.22055e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 -7.79973e+01 1.86869e-04 DD step 71024999 load imb.: force 25.7% Step Time Lambda 71025000 1420500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97410e+03 1.19763e+04 1.98242e+01 4.18079e+01 -8.90409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40062e+04 -1.50385e+04 -1.23073e+05 3.06710e+04 -9.24024e+04 Temperature Pressure (bar) Constr. rmsd 3.00396e+02 -1.30185e+01 2.05438e-04 DD step 71029999 load imb.: force 25.1% Step Time Lambda 71030000 1420600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21584e+03 1.17389e+04 1.84336e+01 5.59987e+01 -8.94050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39237e+04 -1.50910e+04 -1.23391e+05 3.06446e+04 -9.27459e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -9.98136e+01 1.95170e-04 DD step 71034999 load imb.: force 29.7% Step Time Lambda 71035000 1420700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09102e+03 1.19853e+04 1.60688e+01 5.34724e+01 -8.91888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40981e+04 -1.51553e+04 -1.23296e+05 3.06023e+04 -9.26941e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 1.64453e+01 1.97804e-04 DD step 71039999 load imb.: force 23.5% Step Time Lambda 71040000 1420800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07754e+03 1.19525e+04 1.96476e+01 7.98154e+01 -8.92101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43701e+04 -1.49890e+04 -1.23440e+05 3.09027e+04 -9.25369e+04 Temperature Pressure (bar) Constr. rmsd 3.02664e+02 8.73856e+01 1.97322e-04 DD step 71044999 load imb.: force 21.2% Step Time Lambda 71045000 1420900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05374e+03 1.16994e+04 9.23844e+00 4.69395e+01 -8.90367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39864e+04 -1.48968e+04 -1.23111e+05 3.05475e+04 -9.25631e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 1.14213e+02 1.98048e-04 DD step 71049999 load imb.: force 21.5% Step Time Lambda 71050000 1421000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86150e+03 1.19964e+04 2.52693e+01 4.30591e+01 -8.93412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.49543e+04 -1.23215e+05 3.06885e+04 -9.25262e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -1.56176e+01 1.93304e-04 DD step 71054999 load imb.: force 26.5% Step Time Lambda 71055000 1421100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03128e+03 1.15618e+04 2.26562e+01 6.18631e+01 -8.89126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35709e+04 -1.49430e+04 -1.22749e+05 3.07700e+04 -9.19789e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 -2.45251e+00 1.95337e-04 DD step 71059999 load imb.: force 31.7% Step Time Lambda 71060000 1421200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11365e+03 1.20232e+04 5.89631e+00 6.29626e+01 -8.88592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40776e+04 -1.50602e+04 -1.22791e+05 3.04020e+04 -9.23894e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 6.30022e+01 2.11513e-04 DD step 71064999 load imb.: force 27.2% Step Time Lambda 71065000 1421300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05041e+03 1.19782e+04 9.56048e+00 6.43615e+01 -8.83379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42027e+04 -1.51059e+04 -1.22544e+05 3.09185e+04 -9.16255e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 4.15519e+01 2.05479e-04 DD step 71069999 load imb.: force 25.6% Step Time Lambda 71070000 1421400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94362e+03 1.19026e+04 1.74638e+01 4.35842e+01 -9.00049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37515e+04 -1.51855e+04 -1.24035e+05 3.06321e+04 -9.34025e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 -1.65867e+01 2.06775e-04 DD step 71074999 load imb.: force 25.7% Step Time Lambda 71075000 1421500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20208e+03 1.19443e+04 2.19010e+01 5.59947e+01 -8.99049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42564e+04 -1.49660e+04 -1.23903e+05 3.08279e+04 -9.30752e+04 Temperature Pressure (bar) Constr. rmsd 3.01932e+02 -6.25329e+01 2.03473e-04 DD step 71079999 load imb.: force 20.1% Step Time Lambda 71080000 1421600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04018e+03 1.18941e+04 2.05211e+01 5.52916e+01 -8.90098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35426e+04 -1.49631e+04 -1.22505e+05 3.04370e+04 -9.20684e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 -3.10885e+01 1.94667e-04 DD step 71084999 load imb.: force 24.1% Step Time Lambda 71085000 1421700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12759e+03 1.19231e+04 2.75942e+01 6.23127e+01 -8.92730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36959e+04 -1.49884e+04 -1.22817e+05 3.02423e+04 -9.25744e+04 Temperature Pressure (bar) Constr. rmsd 2.96196e+02 8.77949e+00 2.10658e-04 DD step 71089999 load imb.: force 29.6% Step Time Lambda 71090000 1421800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90517e+03 1.16428e+04 1.58083e+01 5.35543e+01 -8.85777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33665e+04 -1.49246e+04 -1.22251e+05 3.10098e+04 -9.12416e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 -8.24003e+01 1.95043e-04 DD step 71094999 load imb.: force 23.9% Step Time Lambda 71095000 1421900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19721e+03 1.19283e+04 2.51952e+01 7.84501e+01 -8.91328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30388e+04 -1.48247e+04 -1.21767e+05 3.04933e+04 -9.12739e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 -7.24761e+01 1.91572e-04 DD step 71099999 load imb.: force 28.5% Step Time Lambda 71100000 1422000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98408e+03 1.19566e+04 4.01353e+01 5.72368e+01 -8.89143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40304e+04 -1.49997e+04 -1.22906e+05 3.04434e+04 -9.24630e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 -1.17670e+01 1.95528e-04 DD step 71104999 load imb.: force 25.0% Step Time Lambda 71105000 1422100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02544e+03 1.19299e+04 2.12020e+01 3.99188e+01 -8.95921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40931e+04 -1.50365e+04 -1.23705e+05 3.03598e+04 -9.33454e+04 Temperature Pressure (bar) Constr. rmsd 2.97347e+02 -3.54186e+01 2.04258e-04 DD step 71109999 load imb.: force 24.1% Step Time Lambda 71110000 1422200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02556e+03 1.18523e+04 2.31313e+01 6.88947e+01 -8.90754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39610e+04 -1.50079e+04 -1.23074e+05 3.03851e+04 -9.26893e+04 Temperature Pressure (bar) Constr. rmsd 2.97595e+02 -5.83819e+00 1.87825e-04 DD step 71114999 load imb.: force 20.7% Step Time Lambda 71115000 1422300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02693e+03 1.20103e+04 1.42014e+01 5.93411e+01 -8.92783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39741e+04 -1.49711e+04 -1.23113e+05 3.08793e+04 -9.22334e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 -8.87035e+01 1.98289e-04 DD step 71119999 load imb.: force 22.8% Step Time Lambda 71120000 1422400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16599e+03 1.16804e+04 1.33339e+01 5.33218e+01 -8.92062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34623e+04 -1.50454e+04 -1.22801e+05 3.06327e+04 -9.21681e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 -1.13034e+01 1.94759e-04 DD step 71124999 load imb.: force 23.8% Step Time Lambda 71125000 1422500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28738e+03 1.18151e+04 1.39810e+01 6.34073e+01 -8.90851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44594e+04 -1.49953e+04 -1.23360e+05 3.03209e+04 -9.30390e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 9.06808e+01 1.92839e-04 DD step 71129999 load imb.: force 25.5% Step Time Lambda 71130000 1422600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90311e+03 1.19986e+04 1.18657e+01 7.01152e+01 -8.91037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36062e+04 -1.50751e+04 -1.22801e+05 3.04326e+04 -9.23687e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 -2.17784e+01 1.87144e-04 DD step 71134999 load imb.: force 27.8% Step Time Lambda 71135000 1422700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11847e+03 1.20785e+04 1.10236e+01 8.06852e+01 -8.86586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45138e+04 -1.51304e+04 -1.23014e+05 3.10570e+04 -9.19571e+04 Temperature Pressure (bar) Constr. rmsd 3.04176e+02 -1.04122e+01 1.84114e-04 DD step 71139999 load imb.: force 23.7% Step Time Lambda 71140000 1422800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94707e+03 1.18466e+04 2.00855e+01 6.51300e+01 -8.92252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36448e+04 -1.49169e+04 -1.22908e+05 3.03228e+04 -9.25852e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 -9.90800e+00 1.99508e-04 DD step 71144999 load imb.: force 22.0% Step Time Lambda 71145000 1422900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02360e+03 1.20362e+04 1.71906e+01 8.07387e+01 -8.95704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45359e+04 -1.50809e+04 -1.24029e+05 3.07366e+04 -9.32928e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -8.57631e+01 1.89422e-04 DD step 71149999 load imb.: force 19.1% Step Time Lambda 71150000 1423000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07441e+03 1.18588e+04 9.65633e+00 4.74590e+01 -8.89795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43706e+04 -1.49450e+04 -1.23305e+05 3.04696e+04 -9.28351e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 -1.62946e+01 2.02496e-04 DD step 71154999 load imb.: force 25.5% Step Time Lambda 71155000 1423100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87149e+03 1.18795e+04 1.37415e+01 4.30603e+01 -8.90557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43176e+04 -1.50903e+04 -1.23656e+05 3.07320e+04 -9.29239e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 -2.91476e+01 2.03681e-04 DD step 71159999 load imb.: force 25.0% Step Time Lambda 71160000 1423200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05408e+03 1.18376e+04 1.05909e+01 6.16096e+01 -8.96730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39224e+04 -1.49482e+04 -1.23580e+05 3.02559e+04 -9.33239e+04 Temperature Pressure (bar) Constr. rmsd 2.96330e+02 -4.85335e+00 1.95553e-04 DD step 71164999 load imb.: force 22.6% Step Time Lambda 71165000 1423300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02373e+03 1.18727e+04 2.33706e+01 7.37870e+01 -8.94012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38816e+04 -1.49711e+04 -1.23260e+05 3.09043e+04 -9.23560e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 9.20634e+01 2.01234e-04 DD step 71169999 load imb.: force 28.7% Step Time Lambda 71170000 1423400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11475e+03 1.19156e+04 1.88560e+01 6.62584e+01 -8.94200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36012e+04 -1.49763e+04 -1.22882e+05 3.12779e+04 -9.16041e+04 Temperature Pressure (bar) Constr. rmsd 3.06339e+02 2.20758e+01 2.06601e-04 DD step 71174999 load imb.: force 22.7% Step Time Lambda 71175000 1423500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98687e+03 1.19242e+04 1.67511e+01 6.36928e+01 -8.86401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41733e+04 -1.49779e+04 -1.22800e+05 3.09045e+04 -9.18953e+04 Temperature Pressure (bar) Constr. rmsd 3.02682e+02 3.00668e+01 2.01743e-04 DD step 71179999 load imb.: force 27.0% Step Time Lambda 71180000 1423600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03389e+03 1.20762e+04 1.36747e+01 3.35308e+01 -8.93948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44843e+04 -1.51679e+04 -1.23890e+05 3.08395e+04 -9.30502e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 -1.38870e+01 2.13664e-04 DD step 71184999 load imb.: force 24.9% Step Time Lambda 71185000 1423700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00401e+03 1.19035e+04 1.30709e+01 5.36763e+01 -8.88507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37951e+04 -1.48871e+04 -1.22559e+05 3.07329e+04 -9.18258e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 1.19663e+02 1.93498e-04 DD step 71189999 load imb.: force 21.3% Step Time Lambda 71190000 1423800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94318e+03 1.18432e+04 1.10301e+01 6.54720e+01 -8.95694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35576e+04 -1.50445e+04 -1.23309e+05 3.05610e+04 -9.27476e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 -1.00785e+02 1.91691e-04 DD step 71194999 load imb.: force 21.5% Step Time Lambda 71195000 1423900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00681e+03 1.17903e+04 2.30403e+01 7.78343e+01 -8.92922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38185e+04 -1.48285e+04 -1.23041e+05 3.07830e+04 -9.22581e+04 Temperature Pressure (bar) Constr. rmsd 3.01492e+02 -1.90400e+01 2.00304e-04 DD step 71199999 load imb.: force 25.9% Step Time Lambda 71200000 1424000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91290e+03 1.19894e+04 1.19176e+01 4.80092e+01 -8.91528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41166e+04 -1.50058e+04 -1.23313e+05 3.08082e+04 -9.25048e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 1.01379e+02 2.04707e-04 DD step 71204999 load imb.: force 25.5% Step Time Lambda 71205000 1424100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05603e+03 1.18756e+04 1.92249e+01 6.94491e+01 -8.89670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46005e+04 -1.51343e+04 -1.23682e+05 3.07317e+04 -9.29498e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 4.71952e+01 1.93923e-04 DD step 71209999 load imb.: force 20.7% Step Time Lambda 71210000 1424200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89388e+03 1.17777e+04 4.81431e+00 4.62538e+01 -8.96290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42189e+04 -1.49184e+04 -1.24044e+05 3.07313e+04 -9.33124e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 1.80451e+01 1.95770e-04 DD step 71214999 load imb.: force 22.2% Step Time Lambda 71215000 1424300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05372e+03 1.18692e+04 2.13257e+01 4.28673e+01 -8.95405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34608e+04 -1.50233e+04 -1.23037e+05 3.07166e+04 -9.23207e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 2.26704e+01 1.92265e-04 DD step 71219999 load imb.: force 22.1% Step Time Lambda 71220000 1424400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94418e+03 1.19552e+04 2.01411e+01 7.92436e+01 -8.87020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38099e+04 -1.50680e+04 -1.22581e+05 3.06650e+04 -9.19161e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 -4.54679e+01 1.92456e-04 DD step 71224999 load imb.: force 27.0% Step Time Lambda 71225000 1424500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02517e+03 1.18734e+04 2.84534e+01 6.37367e+01 -8.94193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34468e+04 -1.50478e+04 -1.22923e+05 3.01075e+04 -9.28155e+04 Temperature Pressure (bar) Constr. rmsd 2.94876e+02 -2.11078e+01 1.96586e-04 DD step 71229999 load imb.: force 20.5% Step Time Lambda 71230000 1424600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13263e+03 1.17120e+04 1.50924e+01 3.71806e+01 -8.86682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42341e+04 -1.50263e+04 -1.23032e+05 3.07855e+04 -9.22462e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 1.14437e+02 1.92259e-04 DD step 71234999 load imb.: force 22.4% Step Time Lambda 71235000 1424700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91046e+03 1.17378e+04 1.88602e+01 7.28941e+01 -8.91323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36645e+04 -1.49662e+04 -1.23023e+05 3.09630e+04 -9.20600e+04 Temperature Pressure (bar) Constr. rmsd 3.03255e+02 -1.97553e+01 2.05024e-04 DD step 71239999 load imb.: force 21.8% Step Time Lambda 71240000 1424800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04163e+03 1.19109e+04 1.96739e+01 7.64241e+01 -8.93339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42003e+04 -1.50723e+04 -1.23558e+05 3.05327e+04 -9.30252e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 5.61180e+01 1.99823e-04 DD step 71244999 load imb.: force 21.3% Step Time Lambda 71245000 1424900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95441e+03 1.21237e+04 6.70639e+00 6.81197e+01 -8.88797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41812e+04 -1.51397e+04 -1.23048e+05 3.10466e+04 -9.20011e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 -9.72650e+00 2.01316e-04 DD step 71249999 load imb.: force 21.6% Step Time Lambda 71250000 1425000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06774e+03 1.16485e+04 7.87752e+00 7.10250e+01 -8.95518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39217e+04 -1.49857e+04 -1.23664e+05 3.08483e+04 -9.28158e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 5.59320e+01 1.95028e-04 DD step 71254999 load imb.: force 22.5% Step Time Lambda 71255000 1425100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97877e+03 1.16536e+04 2.33447e+01 5.22584e+01 -8.95791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34492e+04 -1.48015e+04 -1.23122e+05 3.03689e+04 -9.27529e+04 Temperature Pressure (bar) Constr. rmsd 2.97436e+02 1.98484e+01 1.91590e-04 DD step 71259999 load imb.: force 23.7% Step Time Lambda 71260000 1425200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02792e+03 1.19182e+04 1.05252e+01 6.71938e+01 -8.96852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41701e+04 -1.49678e+04 -1.23799e+05 3.07446e+04 -9.30546e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 1.14666e+02 1.89199e-04 DD step 71264999 load imb.: force 23.1% Step Time Lambda 71265000 1425300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13818e+03 1.18436e+04 2.28903e+01 7.46608e+01 -8.94450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39728e+04 -1.49370e+04 -1.23276e+05 3.08148e+04 -9.24608e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 -3.57282e+00 1.94766e-04 DD step 71269999 load imb.: force 24.8% Step Time Lambda 71270000 1425400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93548e+03 1.17395e+04 1.17760e+01 7.68929e+01 -8.95079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40658e+04 -1.49852e+04 -1.23795e+05 3.08852e+04 -9.29100e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 1.10847e+00 1.98749e-04 DD step 71274999 load imb.: force 20.9% Step Time Lambda 71275000 1425500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24519e+03 1.19215e+04 1.21590e+01 3.91872e+01 -8.89916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42227e+04 -1.49190e+04 -1.22915e+05 3.06976e+04 -9.22176e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 6.19715e+01 1.90574e-04 DD step 71279999 load imb.: force 28.6% Step Time Lambda 71280000 1425600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89398e+03 1.17100e+04 1.37212e+01 6.11694e+01 -8.91597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40193e+04 -1.49146e+04 -1.23415e+05 3.09208e+04 -9.24939e+04 Temperature Pressure (bar) Constr. rmsd 3.02841e+02 8.56793e+01 1.96297e-04 DD step 71284999 load imb.: force 26.2% Step Time Lambda 71285000 1425700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11256e+03 1.19491e+04 8.31461e+00 6.66533e+01 -8.88652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.50631e+04 -1.23296e+05 3.11637e+04 -9.21318e+04 Temperature Pressure (bar) Constr. rmsd 3.05221e+02 8.90282e+01 2.19336e-04 DD step 71289999 load imb.: force 25.6% Step Time Lambda 71290000 1425800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93488e+03 1.18531e+04 2.18620e+01 9.85713e+01 -8.89534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39799e+04 -1.49843e+04 -1.23009e+05 3.14943e+04 -9.15149e+04 Temperature Pressure (bar) Constr. rmsd 3.08459e+02 -1.00856e+01 1.99556e-04 DD step 71294999 load imb.: force 28.7% Step Time Lambda 71295000 1425900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03718e+03 1.20879e+04 1.34239e+01 6.06852e+01 -8.94609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40725e+04 -1.50914e+04 -1.23426e+05 3.04704e+04 -9.29552e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 -9.14072e+01 1.97578e-04 DD step 71299999 load imb.: force 30.3% Step Time Lambda 71300000 1426000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02879e+03 1.17725e+04 1.78270e+01 5.14551e+01 -8.91822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38280e+04 -1.49554e+04 -1.23095e+05 3.02364e+04 -9.28587e+04 Temperature Pressure (bar) Constr. rmsd 2.96138e+02 1.00942e+02 1.95071e-04 DD step 71304999 load imb.: force 28.6% Step Time Lambda 71305000 1426100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09759e+03 1.17990e+04 2.20760e+01 6.51716e+01 -8.97591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38720e+04 -1.50813e+04 -1.23729e+05 3.10664e+04 -9.26622e+04 Temperature Pressure (bar) Constr. rmsd 3.04267e+02 -7.09766e+00 1.96639e-04 DD step 71309999 load imb.: force 25.0% Step Time Lambda 71310000 1426200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03625e+03 1.18733e+04 2.69633e+01 4.32317e+01 -8.97932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40458e+04 -1.50281e+04 -1.23887e+05 3.09403e+04 -9.29471e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 1.49440e+01 1.95079e-04 DD step 71314999 load imb.: force 26.9% Step Time Lambda 71315000 1426300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18871e+03 1.21053e+04 1.84935e+01 4.39559e+01 -8.98863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44463e+04 -1.51835e+04 -1.24160e+05 3.06561e+04 -9.35036e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 4.25016e+01 1.95375e-04 DD step 71319999 load imb.: force 26.5% Step Time Lambda 71320000 1426400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20743e+03 1.18034e+04 2.00185e+01 6.65381e+01 -8.90808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42641e+04 -1.51118e+04 -1.23359e+05 3.06675e+04 -9.26918e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 1.17901e+01 1.92115e-04 Writing checkpoint, step 71323515 at Thu Apr 2 20:07:57 2015 DD step 71324999 load imb.: force 26.2% Step Time Lambda 71325000 1426500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35330e+03 1.18211e+04 1.04399e+01 7.20326e+01 -8.94253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42891e+04 -1.51743e+04 -1.23632e+05 3.06958e+04 -9.29361e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 -9.12346e+01 1.88745e-04 DD step 71329999 load imb.: force 24.0% Step Time Lambda 71330000 1426600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00392e+03 1.17098e+04 1.93724e+01 5.60757e+01 -8.90868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43984e+04 -1.50334e+04 -1.23729e+05 3.11896e+04 -9.25398e+04 Temperature Pressure (bar) Constr. rmsd 3.05475e+02 1.22185e+02 2.03223e-04 DD step 71334999 load imb.: force 25.7% Step Time Lambda 71335000 1426700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32287e+03 1.19250e+04 1.18446e+01 6.60825e+01 -8.98625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37623e+04 -1.51268e+04 -1.23426e+05 3.06385e+04 -9.27873e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 -7.17547e+01 1.94015e-04 DD step 71339999 load imb.: force 27.7% Step Time Lambda 71340000 1426800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14634e+03 1.17254e+04 1.32584e+01 5.28344e+01 -8.95542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38572e+04 -1.49807e+04 -1.23454e+05 3.08638e+04 -9.25905e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 -1.46034e+01 1.94803e-04 DD step 71344999 load imb.: force 24.7% Step Time Lambda 71345000 1426900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39443e+03 1.17836e+04 8.46977e+00 4.76983e+01 -8.95618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37068e+04 -1.50250e+04 -1.23059e+05 3.05092e+04 -9.25501e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 -5.68540e+01 1.90326e-04 DD step 71349999 load imb.: force 23.9% Step Time Lambda 71350000 1427000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04668e+03 1.19159e+04 1.17142e+01 6.61049e+01 -8.94283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38734e+04 -1.49915e+04 -1.23253e+05 3.04122e+04 -9.28405e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 1.91125e+01 1.97483e-04 DD step 71354999 load imb.: force 22.1% Step Time Lambda 71355000 1427100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26568e+03 1.19274e+04 1.97812e+01 6.86205e+01 -8.94441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40468e+04 -1.50071e+04 -1.23216e+05 3.09198e+04 -9.22967e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 -6.39015e+01 1.95773e-04 DD step 71359999 load imb.: force 21.6% Step Time Lambda 71360000 1427200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97561e+03 1.18536e+04 1.87294e+01 7.62239e+01 -8.94413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39962e+04 -1.51372e+04 -1.23650e+05 3.05339e+04 -9.31166e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 4.07751e+01 2.02441e-04 DD step 71364999 load imb.: force 24.4% Step Time Lambda 71365000 1427300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99207e+03 1.18481e+04 2.72518e+01 5.89365e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39482e+04 -1.49136e+04 -1.23189e+05 3.06729e+04 -9.25160e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 1.05984e+01 2.01665e-04 DD step 71369999 load imb.: force 27.0% Step Time Lambda 71370000 1427400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02170e+03 1.20787e+04 1.42744e+01 6.46878e+01 -8.93426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44587e+04 -1.50698e+04 -1.23692e+05 3.01931e+04 -9.34986e+04 Temperature Pressure (bar) Constr. rmsd 2.95715e+02 -4.39154e+01 1.93996e-04 DD step 71374999 load imb.: force 22.3% Step Time Lambda 71375000 1427500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01917e+03 1.20365e+04 1.42540e+01 6.58591e+01 -8.92238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39737e+04 -1.51378e+04 -1.23199e+05 3.03773e+04 -9.28222e+04 Temperature Pressure (bar) Constr. rmsd 2.97519e+02 -3.98588e-01 1.82108e-04 DD step 71379999 load imb.: force 27.7% Step Time Lambda 71380000 1427600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84751e+03 1.19361e+04 1.41772e+01 8.30471e+01 -8.91361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40070e+04 -1.50543e+04 -1.23317e+05 3.09227e+04 -9.23939e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 7.88439e+01 2.01615e-04 DD step 71384999 load imb.: force 22.8% Step Time Lambda 71385000 1427700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94127e+03 1.22108e+04 1.88804e+01 6.96171e+01 -8.89940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38922e+04 -1.50502e+04 -1.22696e+05 3.05296e+04 -9.21661e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 -5.27790e+01 1.94970e-04 DD step 71389999 load imb.: force 25.5% Step Time Lambda 71390000 1427800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14897e+03 1.21566e+04 1.62267e+01 6.27588e+01 -8.93351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46116e+04 -1.51291e+04 -1.23691e+05 3.09671e+04 -9.27242e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 -1.81285e+01 1.89035e-04 DD step 71394999 load imb.: force 28.5% Step Time Lambda 71395000 1427900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11444e+03 1.19415e+04 1.05099e+01 8.34586e+01 -8.87130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41826e+04 -1.51632e+04 -1.22909e+05 3.00506e+04 -9.28582e+04 Temperature Pressure (bar) Constr. rmsd 2.94319e+02 3.14145e+01 1.96613e-04 DD step 71399999 load imb.: force 27.0% Step Time Lambda 71400000 1428000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08925e+03 1.21251e+04 2.12646e+01 5.11656e+01 -8.90187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40719e+04 -1.51318e+04 -1.22936e+05 3.08776e+04 -9.20580e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 -8.28290e+01 2.04962e-04 DD step 71404999 load imb.: force 23.3% Step Time Lambda 71405000 1428100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98131e+03 1.18578e+04 1.77537e+01 6.95723e+01 -8.89087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38787e+04 -1.49825e+04 -1.22843e+05 3.07228e+04 -9.21207e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -2.46377e+01 2.01521e-04 DD step 71409999 load imb.: force 25.6% Step Time Lambda 71410000 1428200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75160e+03 1.19220e+04 1.25364e+01 6.71930e+01 -8.90596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39848e+04 -1.49535e+04 -1.23245e+05 3.05627e+04 -9.26819e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 5.54048e+01 1.89814e-04 DD step 71414999 load imb.: force 26.9% Step Time Lambda 71415000 1428300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10872e+03 1.18932e+04 1.77253e+01 6.52736e+01 -8.89517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38049e+04 -1.49455e+04 -1.22617e+05 3.04051e+04 -9.22120e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 -6.23096e+01 1.90266e-04 DD step 71419999 load imb.: force 30.3% Step Time Lambda 71420000 1428400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08244e+03 1.18451e+04 2.31143e+01 7.53438e+01 -8.96465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42320e+04 -1.49360e+04 -1.23788e+05 3.10352e+04 -9.27533e+04 Temperature Pressure (bar) Constr. rmsd 3.03962e+02 -8.59301e+00 2.06721e-04 DD step 71424999 load imb.: force 32.1% Step Time Lambda 71425000 1428500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10527e+03 1.18568e+04 1.09633e+01 5.07609e+01 -8.90467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44669e+04 -1.51106e+04 -1.23600e+05 3.06876e+04 -9.29129e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 2.72161e+01 2.10619e-04 DD step 71429999 load imb.: force 23.9% Step Time Lambda 71430000 1428600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16895e+03 1.17984e+04 9.93576e+00 5.03141e+01 -8.88093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39322e+04 -1.49653e+04 -1.22679e+05 3.06565e+04 -9.20227e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 -7.12578e+00 1.97701e-04 DD step 71434999 load imb.: force 22.0% Step Time Lambda 71435000 1428700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07372e+03 1.19471e+04 1.51123e+01 5.67699e+01 -8.98461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37758e+04 -1.50032e+04 -1.23532e+05 3.07889e+04 -9.27435e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 -6.27648e+01 1.99868e-04 DD step 71439999 load imb.: force 22.0% Step Time Lambda 71440000 1428800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06262e+03 1.19385e+04 5.47650e+00 7.09804e+01 -8.89245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39185e+04 -1.49546e+04 -1.22720e+05 3.07126e+04 -9.20075e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 1.05968e+02 2.09478e-04 DD step 71444999 load imb.: force 23.7% Step Time Lambda 71445000 1428900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06997e+03 1.21496e+04 1.89121e+01 5.52632e+01 -8.91234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43357e+04 -1.50552e+04 -1.23221e+05 3.08383e+04 -9.23823e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 -6.94716e+01 2.03995e-04 DD step 71449999 load imb.: force 25.4% Step Time Lambda 71450000 1429000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80151e+03 1.20015e+04 1.70279e+01 7.31007e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36893e+04 -1.49319e+04 -1.23278e+05 3.07522e+04 -9.25260e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 -1.13214e+02 1.93834e-04 DD step 71454999 load imb.: force 29.4% Step Time Lambda 71455000 1429100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91118e+03 1.20841e+04 1.63449e+01 6.92061e+01 -8.87630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39423e+04 -1.50040e+04 -1.22629e+05 3.07313e+04 -9.18972e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 8.86330e+01 1.97594e-04 DD step 71459999 load imb.: force 28.0% Step Time Lambda 71460000 1429200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93763e+03 1.19344e+04 9.49659e+00 6.87192e+01 -8.88746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.50125e+04 -1.23284e+05 3.08178e+04 -9.24664e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 8.34565e+01 2.00861e-04 DD step 71464999 load imb.: force 21.4% Step Time Lambda 71465000 1429300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19170e+03 1.20225e+04 8.86189e+00 6.13250e+01 -8.93208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.50563e+04 -1.23063e+05 3.08267e+04 -9.22358e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 6.48991e+01 1.92740e-04 DD step 71469999 load imb.: force 24.6% Step Time Lambda 71470000 1429400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97444e+03 1.19374e+04 5.17054e+00 5.40773e+01 -8.95242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39545e+04 -1.50248e+04 -1.23532e+05 3.05510e+04 -9.29814e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 9.01378e+01 2.05701e-04 DD step 71474999 load imb.: force 22.8% Step Time Lambda 71475000 1429500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98944e+03 1.20984e+04 1.24715e+01 7.82219e+01 -8.87193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44844e+04 -1.51596e+04 -1.23185e+05 3.05785e+04 -9.26062e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 1.38488e+01 1.92615e-04 DD step 71479999 load imb.: force 25.4% Step Time Lambda 71480000 1429600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91094e+03 1.17630e+04 1.43763e+01 6.70883e+01 -8.90125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38403e+04 -1.48827e+04 -1.22980e+05 3.10038e+04 -9.19762e+04 Temperature Pressure (bar) Constr. rmsd 3.03655e+02 -4.65491e+01 2.05074e-04 DD step 71484999 load imb.: force 22.2% Step Time Lambda 71485000 1429700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17621e+03 1.20125e+04 7.66018e+00 5.88434e+01 -8.90394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41351e+04 -1.49982e+04 -1.22917e+05 3.01543e+04 -9.27632e+04 Temperature Pressure (bar) Constr. rmsd 2.95334e+02 -5.89228e+01 1.90794e-04 DD step 71489999 load imb.: force 27.6% Step Time Lambda 71490000 1429800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01132e+03 1.19040e+04 2.35536e+01 5.40029e+01 -8.94453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38273e+04 -1.50725e+04 -1.23352e+05 3.06152e+04 -9.27370e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 -1.38922e+02 2.02837e-04 DD step 71494999 load imb.: force 23.2% Step Time Lambda 71495000 1429900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98191e+03 1.19161e+04 9.62492e+00 6.13723e+01 -8.93369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39681e+04 -1.50206e+04 -1.23357e+05 3.06413e+04 -9.27153e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 8.64140e+01 1.97323e-04 DD step 71499999 load imb.: force 26.3% Step Time Lambda 71500000 1430000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01393e+03 1.16596e+04 7.89602e+00 4.54975e+01 -8.89850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.48413e+04 -1.22895e+05 3.00831e+04 -9.28122e+04 Temperature Pressure (bar) Constr. rmsd 2.94637e+02 3.45583e+01 1.82882e-04 DD step 71504999 load imb.: force 23.0% Step Time Lambda 71505000 1430100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90010e+03 1.16471e+04 1.69919e+01 5.71923e+01 -8.86624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36611e+04 -1.47917e+04 -1.22494e+05 3.05521e+04 -9.19417e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 -1.27971e+01 1.97629e-04 DD step 71509999 load imb.: force 23.7% Step Time Lambda 71510000 1430200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90017e+03 1.18646e+04 1.48246e+01 4.97895e+01 -8.94161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41110e+04 -1.49757e+04 -1.23673e+05 3.02453e+04 -9.34282e+04 Temperature Pressure (bar) Constr. rmsd 2.96226e+02 1.59443e+01 2.02740e-04 DD step 71514999 load imb.: force 26.7% Step Time Lambda 71515000 1430300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14711e+03 1.21245e+04 2.39114e+01 8.03276e+01 -8.96825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39396e+04 -1.51982e+04 -1.23444e+05 3.04861e+04 -9.29584e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 -7.57545e+00 1.97220e-04 DD step 71519999 load imb.: force 23.1% Step Time Lambda 71520000 1430400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94043e+03 1.21093e+04 1.96978e+01 5.43701e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46326e+04 -1.49340e+04 -1.23836e+05 3.10430e+04 -9.27932e+04 Temperature Pressure (bar) Constr. rmsd 3.04039e+02 -2.74677e+01 1.92621e-04 DD step 71524999 load imb.: force 27.2% Step Time Lambda 71525000 1430500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10396e+03 1.18289e+04 1.57400e+01 6.69460e+01 -8.99710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40767e+04 -1.49884e+04 -1.24020e+05 3.04151e+04 -9.36054e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 -1.63238e+01 1.87027e-04 DD step 71529999 load imb.: force 25.7% Step Time Lambda 71530000 1430600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08568e+03 1.17649e+04 1.29588e+01 7.61747e+01 -8.88327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42472e+04 -1.50854e+04 -1.23226e+05 3.02204e+04 -9.30052e+04 Temperature Pressure (bar) Constr. rmsd 2.95981e+02 1.91741e+01 1.90165e-04 DD step 71534999 load imb.: force 30.3% Step Time Lambda 71535000 1430700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80606e+03 1.17396e+04 1.21014e+01 3.93333e+01 -8.91609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36200e+04 -1.48121e+04 -1.22996e+05 3.04082e+04 -9.25877e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 1.16674e+01 1.90052e-04 DD step 71539999 load imb.: force 19.5% Step Time Lambda 71540000 1430800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03643e+03 1.17772e+04 2.36681e+01 6.16531e+01 -8.89811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36229e+04 -1.48772e+04 -1.22582e+05 3.04214e+04 -9.21608e+04 Temperature Pressure (bar) Constr. rmsd 2.97950e+02 -7.61162e+01 1.99454e-04 DD step 71544999 load imb.: force 26.7% Step Time Lambda 71545000 1430900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94612e+03 1.18494e+04 2.19189e+01 5.00715e+01 -8.94657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36347e+04 -1.50751e+04 -1.23308e+05 3.04123e+04 -9.28956e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 -4.08254e+01 1.97367e-04 DD step 71549999 load imb.: force 27.4% Step Time Lambda 71550000 1431000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07369e+03 1.19219e+04 1.75947e+01 5.95631e+01 -8.89839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38945e+04 -1.50847e+04 -1.22890e+05 3.05976e+04 -9.22928e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 3.73585e+01 2.04593e-04 DD step 71554999 load imb.: force 24.1% Step Time Lambda 71555000 1431100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91538e+03 1.19382e+04 1.19463e+01 5.67282e+01 -8.92395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37209e+04 -1.49924e+04 -1.23031e+05 3.06305e+04 -9.24000e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 -4.05204e+01 1.93331e-04 DD step 71559999 load imb.: force 21.3% Step Time Lambda 71560000 1431200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91258e+03 1.19758e+04 1.33235e+01 7.50396e+01 -8.91360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39138e+04 -1.49354e+04 -1.23008e+05 3.09584e+04 -9.20500e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 -1.08725e+02 1.92186e-04 DD step 71564999 load imb.: force 23.6% Step Time Lambda 71565000 1431300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00454e+03 1.18559e+04 1.00721e+01 7.03528e+01 -8.89858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37593e+04 -1.49989e+04 -1.22803e+05 3.13128e+04 -9.14903e+04 Temperature Pressure (bar) Constr. rmsd 3.06681e+02 -9.59433e+01 1.89402e-04 DD step 71569999 load imb.: force 20.6% Step Time Lambda 71570000 1431400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00749e+03 1.18246e+04 1.75874e+01 5.69239e+01 -8.93003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39045e+04 -1.50152e+04 -1.23313e+05 3.05360e+04 -9.27774e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 -1.01169e+01 1.93488e-04 DD step 71574999 load imb.: force 24.7% Step Time Lambda 71575000 1431500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06590e+03 1.17974e+04 6.29577e+00 7.70892e+01 -8.95991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.51150e+04 -1.24110e+05 3.07619e+04 -9.33484e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 -5.73438e+01 2.17041e-04 DD step 71579999 load imb.: force 23.9% Step Time Lambda 71580000 1431600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01973e+03 1.18367e+04 3.07054e+01 4.97198e+01 -8.91961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36007e+04 -1.49749e+04 -1.22835e+05 3.07559e+04 -9.20789e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 6.72117e+01 1.96595e-04 DD step 71584999 load imb.: force 27.9% Step Time Lambda 71585000 1431700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18804e+03 1.18587e+04 2.13435e+01 5.22182e+01 -8.96454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36869e+04 -1.49763e+04 -1.23188e+05 3.05145e+04 -9.26738e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 -3.75828e+01 1.94696e-04 DD step 71589999 load imb.: force 28.6% Step Time Lambda 71590000 1431800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01403e+03 1.20132e+04 2.18068e+01 6.68297e+01 -8.96091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47464e+04 -1.51789e+04 -1.24418e+05 3.09485e+04 -9.34699e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 -6.24498e+01 2.09526e-04 DD step 71594999 load imb.: force 25.8% Step Time Lambda 71595000 1431900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99692e+03 1.18417e+04 2.60576e+01 6.56930e+01 -8.90297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35365e+04 -1.50246e+04 -1.22660e+05 3.01938e+04 -9.24666e+04 Temperature Pressure (bar) Constr. rmsd 2.95722e+02 -2.73197e+01 1.98370e-04 DD step 71599999 load imb.: force 25.9% Step Time Lambda 71600000 1432000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08619e+03 1.18152e+04 2.42230e+01 4.55743e+01 -8.91961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39936e+04 -1.50346e+04 -1.23253e+05 3.07603e+04 -9.24929e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -5.29866e+01 1.96181e-04 DD step 71604999 load imb.: force 27.3% Step Time Lambda 71605000 1432100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07366e+03 1.18802e+04 3.14786e+01 6.33876e+01 -8.89710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.50995e+04 -1.23664e+05 3.05634e+04 -9.31003e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -2.62465e+01 1.90619e-04 DD step 71609999 load imb.: force 26.8% Step Time Lambda 71610000 1432200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96752e+03 1.18962e+04 2.23916e+01 4.49330e+01 -8.97025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40996e+04 -1.49880e+04 -1.23859e+05 3.09748e+04 -9.28842e+04 Temperature Pressure (bar) Constr. rmsd 3.03371e+02 -3.74577e+01 2.02436e-04 DD step 71614999 load imb.: force 26.4% Step Time Lambda 71615000 1432300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96751e+03 1.19147e+04 1.31754e+01 6.11301e+01 -8.93096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43278e+04 -1.49847e+04 -1.23666e+05 3.04753e+04 -9.31903e+04 Temperature Pressure (bar) Constr. rmsd 2.98479e+02 -2.87029e+01 1.96406e-04 DD step 71619999 load imb.: force 22.6% Step Time Lambda 71620000 1432400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10759e+03 1.18103e+04 1.51459e+01 4.46346e+01 -8.97448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39897e+04 -1.50304e+04 -1.23787e+05 3.07430e+04 -9.30442e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 1.65282e+01 1.95296e-04 DD step 71624999 load imb.: force 28.0% Step Time Lambda 71625000 1432500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91709e+03 1.19807e+04 1.54543e+01 4.73049e+01 -8.92076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39859e+04 -1.49838e+04 -1.23217e+05 3.08310e+04 -9.23858e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 -7.04234e+01 2.04780e-04 DD step 71629999 load imb.: force 23.7% Step Time Lambda 71630000 1432600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04671e+03 1.17970e+04 1.29402e+01 5.81006e+01 -8.88229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34645e+04 -1.49270e+04 -1.22300e+05 3.13407e+04 -9.09589e+04 Temperature Pressure (bar) Constr. rmsd 3.06954e+02 4.33547e+00 2.00176e-04 DD step 71634999 load imb.: force 24.6% Step Time Lambda 71635000 1432700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08096e+03 1.21657e+04 2.72813e+01 5.49877e+01 -8.91660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42758e+04 -1.52100e+04 -1.23323e+05 3.03248e+04 -9.29982e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 2.50501e+01 1.99882e-04 DD step 71639999 load imb.: force 24.7% Step Time Lambda 71640000 1432800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86977e+03 1.17285e+04 2.70617e+01 4.39223e+01 -8.96033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36773e+04 -1.50525e+04 -1.23664e+05 3.05687e+04 -9.30952e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 4.52851e+00 1.95172e-04 DD step 71644999 load imb.: force 25.2% Step Time Lambda 71645000 1432900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97619e+03 1.18751e+04 3.37146e+01 5.65359e+01 -8.88711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38542e+04 -1.49738e+04 -1.22758e+05 3.08037e+04 -9.19539e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 1.87830e+01 1.95379e-04 DD step 71649999 load imb.: force 20.5% Step Time Lambda 71650000 1433000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01950e+03 1.18923e+04 1.38076e+01 5.66077e+01 -8.94581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33314e+04 -1.51168e+04 -1.22924e+05 3.02720e+04 -9.26521e+04 Temperature Pressure (bar) Constr. rmsd 2.96487e+02 -9.59247e+01 1.91447e-04 DD step 71654999 load imb.: force 27.7% Step Time Lambda 71655000 1433100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86883e+03 1.19611e+04 3.33607e+01 4.63929e+01 -8.98349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40514e+04 -1.50267e+04 -1.24003e+05 3.07236e+04 -9.32797e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 1.77125e+01 2.01905e-04 DD step 71659999 load imb.: force 29.6% Step Time Lambda 71660000 1433200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87419e+03 1.19832e+04 1.09061e+01 5.67672e+01 -8.94493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41182e+04 -1.48197e+04 -1.23462e+05 3.05723e+04 -9.28900e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 2.31866e+01 1.94906e-04 DD step 71664999 load imb.: force 24.9% Step Time Lambda 71665000 1433300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15457e+03 1.21202e+04 2.19462e+01 5.74739e+01 -8.90377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44692e+04 -1.50921e+04 -1.23245e+05 3.11147e+04 -9.21300e+04 Temperature Pressure (bar) Constr. rmsd 3.04741e+02 -6.30596e+01 1.92002e-04 DD step 71669999 load imb.: force 30.4% Step Time Lambda 71670000 1433400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03420e+03 1.19361e+04 1.88113e+01 5.89438e+01 -8.91607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.49534e+04 -1.23043e+05 3.05695e+04 -9.24736e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 7.13052e+00 2.00276e-04 DD step 71674999 load imb.: force 20.2% Step Time Lambda 71675000 1433500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07424e+03 1.19582e+04 2.58723e+01 6.53892e+01 -8.90215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37814e+04 -1.51033e+04 -1.22783e+05 3.04698e+04 -9.23128e+04 Temperature Pressure (bar) Constr. rmsd 2.98424e+02 -6.65023e+01 1.82104e-04 DD step 71679999 load imb.: force 27.9% Step Time Lambda 71680000 1433600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95930e+03 1.18203e+04 2.68431e+01 7.64232e+01 -8.91882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38317e+04 -1.48595e+04 -1.22997e+05 3.07162e+04 -9.22803e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 -6.88679e+00 1.96856e-04 DD step 71684999 load imb.: force 27.6% Step Time Lambda 71685000 1433700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99261e+03 1.20667e+04 2.77197e+01 4.48432e+01 -8.90894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40585e+04 -1.50829e+04 -1.23099e+05 3.06974e+04 -9.24015e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 6.04501e+00 2.03182e-04 DD step 71689999 load imb.: force 25.1% Step Time Lambda 71690000 1433800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10116e+03 1.20089e+04 4.00300e+01 3.51535e+01 -8.90745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43562e+04 -1.50649e+04 -1.23310e+05 3.04634e+04 -9.28470e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 -3.31521e+01 1.93976e-04 DD step 71694999 load imb.: force 30.3% Step Time Lambda 71695000 1433900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95408e+03 1.18751e+04 1.85324e+01 6.55721e+01 -8.90559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37240e+04 -1.49449e+04 -1.22811e+05 3.08882e+04 -9.19233e+04 Temperature Pressure (bar) Constr. rmsd 3.02523e+02 4.00939e+01 1.90786e-04 DD step 71699999 load imb.: force 24.1% Step Time Lambda 71700000 1434000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18616e+03 1.19832e+04 3.33144e+01 6.00368e+01 -8.98863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38166e+04 -1.51903e+04 -1.23630e+05 3.03115e+04 -9.33189e+04 Temperature Pressure (bar) Constr. rmsd 2.96874e+02 -6.69907e+01 1.90318e-04 DD step 71704999 load imb.: force 23.8% Step Time Lambda 71705000 1434100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86915e+03 1.21340e+04 1.26306e+01 5.33853e+01 -8.92329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.50900e+04 -1.24108e+05 3.04344e+04 -9.36738e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 -4.71273e+01 2.00579e-04 DD step 71709999 load imb.: force 22.2% Step Time Lambda 71710000 1434200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99976e+03 1.17949e+04 2.13743e+01 5.64329e+01 -8.95606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35261e+04 -1.48803e+04 -1.23095e+05 3.05220e+04 -9.25726e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 -6.36689e+01 2.03217e-04 DD step 71714999 load imb.: force 21.7% Step Time Lambda 71715000 1434300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91105e+03 1.19110e+04 2.50828e+01 3.91442e+01 -8.94234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37845e+04 -1.50526e+04 -1.23374e+05 3.09880e+04 -9.23863e+04 Temperature Pressure (bar) Constr. rmsd 3.03500e+02 -6.69469e+01 1.99663e-04 DD step 71719999 load imb.: force 20.9% Step Time Lambda 71720000 1434400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00324e+03 1.18740e+04 2.72046e+01 5.71765e+01 -8.95293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41602e+04 -1.50994e+04 -1.23827e+05 3.03915e+04 -9.34358e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 -4.02951e+01 1.90044e-04 DD step 71724999 load imb.: force 28.1% Step Time Lambda 71725000 1434500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99062e+03 1.20800e+04 1.56766e+01 5.08650e+01 -8.93949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38878e+04 -1.50282e+04 -1.23174e+05 3.05106e+04 -9.26631e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 -8.94089e+00 2.10299e-04 DD step 71729999 load imb.: force 25.0% Step Time Lambda 71730000 1434600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.19126e+04 2.79680e+01 4.31449e+01 -8.89145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36589e+04 -1.49119e+04 -1.22477e+05 3.03375e+04 -9.21395e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 -4.44926e+01 1.96699e-04 DD step 71734999 load imb.: force 26.2% Step Time Lambda 71735000 1434700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92445e+03 1.20045e+04 1.49374e+01 5.75167e+01 -8.93476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42503e+04 -1.50840e+04 -1.23680e+05 3.05229e+04 -9.31576e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 2.89602e+01 1.94173e-04 DD step 71739999 load imb.: force 22.1% Step Time Lambda 71740000 1434800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24787e+03 1.21342e+04 2.47932e+01 5.13808e+01 -8.95754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.52095e+04 -1.23807e+05 3.08801e+04 -9.29265e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 -1.35732e+01 1.91870e-04 DD step 71744999 load imb.: force 21.1% Step Time Lambda 71745000 1434900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19720e+03 1.19015e+04 3.39881e+01 3.81879e+01 -8.97297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36688e+04 -1.49872e+04 -1.23215e+05 3.07566e+04 -9.24582e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 -2.87246e+01 2.02230e-04 DD step 71749999 load imb.: force 28.9% Step Time Lambda 71750000 1435000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02498e+03 1.20007e+04 8.72413e+00 6.36507e+01 -8.90003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42916e+04 -1.51275e+04 -1.23321e+05 3.07857e+04 -9.25357e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 3.66380e+01 1.98600e-04 DD step 71754999 load imb.: force 22.1% Step Time Lambda 71755000 1435100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98538e+03 1.18560e+04 4.39036e+01 5.73625e+01 -9.02111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35133e+04 -1.48019e+04 -1.23584e+05 3.00859e+04 -9.34977e+04 Temperature Pressure (bar) Constr. rmsd 2.94665e+02 -1.54277e+01 1.92777e-04 DD step 71759999 load imb.: force 29.0% Step Time Lambda 71760000 1435200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11379e+03 1.18828e+04 3.76020e+01 7.39474e+01 -8.93334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36921e+04 -1.50011e+04 -1.22918e+05 3.09455e+04 -9.19729e+04 Temperature Pressure (bar) Constr. rmsd 3.03084e+02 -1.30743e+01 2.01341e-04 DD step 71764999 load imb.: force 22.7% Step Time Lambda 71765000 1435300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05376e+03 1.17492e+04 1.34463e+01 6.89186e+01 -8.92639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36664e+04 -1.49557e+04 -1.23001e+05 3.00230e+04 -9.29776e+04 Temperature Pressure (bar) Constr. rmsd 2.94049e+02 -5.40652e+01 1.87659e-04 DD step 71769999 load imb.: force 28.0% Step Time Lambda 71770000 1435400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15046e+03 1.19488e+04 2.72356e+01 6.64942e+01 -8.91374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42155e+04 -1.50956e+04 -1.23255e+05 3.06160e+04 -9.26394e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 6.35228e+01 1.95529e-04 DD step 71774999 load imb.: force 28.1% Step Time Lambda 71775000 1435500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96590e+03 1.18721e+04 2.11150e+01 7.16391e+01 -8.91506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45237e+04 -1.50474e+04 -1.23791e+05 3.10443e+04 -9.27466e+04 Temperature Pressure (bar) Constr. rmsd 3.04052e+02 -1.30360e+01 2.03968e-04 Writing checkpoint, step 71779065 at Thu Apr 2 20:22:57 2015 DD step 71779999 load imb.: force 22.7% Step Time Lambda 71780000 1435600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11466e+03 1.18197e+04 1.37282e+01 5.71633e+01 -8.88037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34028e+04 -1.49074e+04 -1.22109e+05 3.05526e+04 -9.15560e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 -1.13360e+01 1.89281e-04 DD step 71784999 load imb.: force 22.1% Step Time Lambda 71785000 1435700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32236e+03 1.19697e+04 1.24874e+01 5.13063e+01 -8.99038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42243e+04 -1.50706e+04 -1.23843e+05 3.08415e+04 -9.30013e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 -8.15129e+01 2.00188e-04 DD step 71789999 load imb.: force 23.4% Step Time Lambda 71790000 1435800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06410e+03 1.18630e+04 2.69834e+01 6.95934e+01 -8.91290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41944e+04 -1.50164e+04 -1.23316e+05 3.06698e+04 -9.26463e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 7.42790e+00 2.01546e-04 DD step 71794999 load imb.: force 27.7% Step Time Lambda 71795000 1435900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00386e+03 1.19905e+04 9.63954e+00 5.04239e+01 -8.95089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38843e+04 -1.50435e+04 -1.23382e+05 3.01296e+04 -9.32528e+04 Temperature Pressure (bar) Constr. rmsd 2.95092e+02 8.56004e+01 1.82828e-04 DD step 71799999 load imb.: force 27.3% Step Time Lambda 71800000 1436000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92002e+03 1.20632e+04 1.26756e+01 5.70812e+01 -8.93828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41979e+04 -1.49850e+04 -1.23513e+05 3.01236e+04 -9.33892e+04 Temperature Pressure (bar) Constr. rmsd 2.95034e+02 7.20003e+00 1.87970e-04 DD step 71804999 load imb.: force 23.2% Step Time Lambda 71805000 1436100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97748e+03 1.20421e+04 1.77793e+01 6.21833e+01 -8.93097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44903e+04 -1.50848e+04 -1.23785e+05 3.02696e+04 -9.35156e+04 Temperature Pressure (bar) Constr. rmsd 2.96463e+02 8.71644e+01 1.91777e-04 DD step 71809999 load imb.: force 22.8% Step Time Lambda 71810000 1436200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13320e+03 1.17368e+04 2.63489e+01 5.37178e+01 -8.93951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36695e+04 -1.50657e+04 -1.23180e+05 3.04675e+04 -9.27127e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 2.94678e+01 1.85121e-04 DD step 71814999 load imb.: force 23.5% Step Time Lambda 71815000 1436300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96669e+03 1.18180e+04 2.50187e+01 5.63418e+01 -8.88951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36766e+04 -1.49550e+04 -1.22661e+05 3.07952e+04 -9.18655e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 3.87518e+01 1.94140e-04 DD step 71819999 load imb.: force 25.0% Step Time Lambda 71820000 1436400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05619e+03 1.20919e+04 1.72002e+01 4.83111e+01 -8.89566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43559e+04 -1.50365e+04 -1.23135e+05 3.06310e+04 -9.25043e+04 Temperature Pressure (bar) Constr. rmsd 3.00003e+02 -2.93940e+01 2.02853e-04 DD step 71824999 load imb.: force 20.7% Step Time Lambda 71825000 1436500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28201e+03 1.17257e+04 2.67019e+01 6.03029e+01 -8.90844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37761e+04 -1.50337e+04 -1.22799e+05 3.13185e+04 -9.14810e+04 Temperature Pressure (bar) Constr. rmsd 3.06737e+02 3.23664e+01 2.08780e-04 DD step 71829999 load imb.: force 21.7% Step Time Lambda 71830000 1436600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00195e+03 1.19307e+04 2.11196e+01 5.53282e+01 -8.94694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36510e+04 -1.49282e+04 -1.23039e+05 3.09181e+04 -9.21214e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 -2.13107e+01 2.06246e-04 DD step 71834999 load imb.: force 27.0% Step Time Lambda 71835000 1436700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18967e+03 1.16163e+04 1.49031e+01 4.77788e+01 -8.91410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40730e+04 -1.49127e+04 -1.23258e+05 3.09898e+04 -9.22682e+04 Temperature Pressure (bar) Constr. rmsd 3.03517e+02 -2.65305e+01 2.00425e-04 DD step 71839999 load imb.: force 28.6% Step Time Lambda 71840000 1436800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10551e+03 1.20418e+04 2.33316e+01 8.05994e+01 -8.96501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46312e+04 -1.51870e+04 -1.24217e+05 3.08798e+04 -9.33371e+04 Temperature Pressure (bar) Constr. rmsd 3.02440e+02 3.86162e+01 2.00082e-04 DD step 71844999 load imb.: force 28.8% Step Time Lambda 71845000 1436900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06585e+03 1.17087e+04 1.32776e+01 5.56110e+01 -8.94443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43801e+04 -1.49996e+04 -1.23981e+05 3.09103e+04 -9.30703e+04 Temperature Pressure (bar) Constr. rmsd 3.02739e+02 5.49283e+01 2.05989e-04 DD step 71849999 load imb.: force 28.9% Step Time Lambda 71850000 1437000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07544e+03 1.17838e+04 1.42818e+01 5.70833e+01 -8.93194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40280e+04 -1.50174e+04 -1.23434e+05 3.05091e+04 -9.29250e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 8.62050e+00 1.82291e-04 DD step 71854999 load imb.: force 22.9% Step Time Lambda 71855000 1437100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02283e+03 1.19064e+04 9.19688e+00 5.52018e+01 -8.90870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33338e+04 -1.49358e+04 -1.22363e+05 3.04839e+04 -9.18791e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 1.08815e+02 1.91128e-04 DD step 71859999 load imb.: force 23.4% Step Time Lambda 71860000 1437200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96693e+03 1.19909e+04 9.23521e+00 6.04252e+01 -8.89259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38548e+04 -1.50942e+04 -1.22847e+05 3.05904e+04 -9.22571e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 1.86955e+01 2.08851e-04 DD step 71864999 load imb.: force 31.7% Step Time Lambda 71865000 1437300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01370e+03 1.18889e+04 1.13531e+01 9.32289e+01 -8.93045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33107e+04 -1.49440e+04 -1.22552e+05 3.06730e+04 -9.18791e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 -3.39348e+01 1.91598e-04 DD step 71869999 load imb.: force 24.5% Step Time Lambda 71870000 1437400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12602e+03 1.18295e+04 5.47713e+00 5.19579e+01 -8.96100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38839e+04 -1.50430e+04 -1.23524e+05 3.10851e+04 -9.24389e+04 Temperature Pressure (bar) Constr. rmsd 3.04450e+02 -2.38830e+01 1.96539e-04 DD step 71874999 load imb.: force 20.2% Step Time Lambda 71875000 1437500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15894e+03 1.19842e+04 1.74447e+01 5.56595e+01 -8.95284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40343e+04 -1.51690e+04 -1.23516e+05 3.07488e+04 -9.27667e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 2.63493e+01 2.02653e-04 DD step 71879999 load imb.: force 28.7% Step Time Lambda 71880000 1437600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17310e+03 1.18401e+04 1.64196e+01 6.11392e+01 -8.94237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43416e+04 -1.50271e+04 -1.23702e+05 3.04072e+04 -9.32945e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 1.49173e+01 1.93614e-04 DD step 71884999 load imb.: force 24.2% Step Time Lambda 71885000 1437700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01618e+03 1.18119e+04 1.09601e+01 6.93146e+01 -8.91688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38514e+04 -1.50017e+04 -1.23114e+05 3.06708e+04 -9.24428e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 7.93410e+01 2.01605e-04 DD step 71889999 load imb.: force 26.0% Step Time Lambda 71890000 1437800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21400e+03 1.17472e+04 1.36714e+01 4.96018e+01 -8.90369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33144e+04 -1.49334e+04 -1.22260e+05 3.08625e+04 -9.13978e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -4.37652e+01 2.10789e-04 DD step 71894999 load imb.: force 22.7% Step Time Lambda 71895000 1437900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18196e+03 1.18217e+04 1.72263e+01 7.99188e+01 -8.92899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39670e+04 -1.49524e+04 -1.23109e+05 3.07597e+04 -9.23489e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 3.96949e+01 1.94438e-04 DD step 71899999 load imb.: force 23.2% Step Time Lambda 71900000 1438000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03088e+03 1.17375e+04 1.83202e+01 4.61776e+01 -8.92699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40160e+04 -1.49969e+04 -1.23450e+05 3.05872e+04 -9.28628e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -1.55134e+01 2.16518e-04 DD step 71904999 load imb.: force 25.3% Step Time Lambda 71905000 1438100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89533e+03 1.16473e+04 2.42442e+01 5.87339e+01 -8.92301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38718e+04 -1.48835e+04 -1.23360e+05 3.06311e+04 -9.27287e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 7.14219e+01 2.06034e-04 DD step 71909999 load imb.: force 22.4% Step Time Lambda 71910000 1438200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81067e+03 1.18572e+04 2.26544e+01 6.69137e+01 -8.89220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43583e+04 -1.50106e+04 -1.23533e+05 3.02263e+04 -9.33072e+04 Temperature Pressure (bar) Constr. rmsd 2.96039e+02 4.32414e+01 1.92401e-04 DD step 71914999 load imb.: force 23.9% Step Time Lambda 71915000 1438300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12449e+03 1.19955e+04 1.05936e+01 6.58166e+01 -8.96956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41887e+04 -1.50754e+04 -1.23763e+05 3.05388e+04 -9.32245e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 6.62342e+01 2.08467e-04 DD step 71919999 load imb.: force 24.0% Step Time Lambda 71920000 1438400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20066e+03 1.19664e+04 1.53405e+01 4.89002e+01 -8.96047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41758e+04 -1.52785e+04 -1.23828e+05 3.10240e+04 -9.28038e+04 Temperature Pressure (bar) Constr. rmsd 3.03852e+02 8.03814e+01 2.10037e-04 DD step 71924999 load imb.: force 23.6% Step Time Lambda 71925000 1438500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13328e+03 1.20639e+04 3.16627e+01 7.24147e+01 -8.93953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44386e+04 -1.50440e+04 -1.23577e+05 3.02496e+04 -9.33270e+04 Temperature Pressure (bar) Constr. rmsd 2.96267e+02 8.31553e+00 1.98537e-04 DD step 71929999 load imb.: force 21.3% Step Time Lambda 71930000 1438600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14583e+03 1.18641e+04 1.45550e+01 5.27319e+01 -8.91055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42598e+04 -1.49813e+04 -1.23269e+05 3.06045e+04 -9.26649e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 -2.05653e+01 1.91188e-04 DD step 71934999 load imb.: force 27.8% Step Time Lambda 71935000 1438700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01040e+03 1.18130e+04 9.24946e+00 6.57071e+01 -8.91997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40460e+04 -1.50408e+04 -1.23388e+05 3.04024e+04 -9.29858e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 1.78973e+01 1.80676e-04 DD step 71939999 load imb.: force 23.8% Step Time Lambda 71940000 1438800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98476e+03 1.19775e+04 1.63794e+01 6.49721e+01 -8.90046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39508e+04 -1.50154e+04 -1.22927e+05 3.06453e+04 -9.22818e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 8.28050e+00 2.00458e-04 DD step 71944999 load imb.: force 28.9% Step Time Lambda 71945000 1438900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96885e+03 1.21462e+04 1.30126e+01 6.93096e+01 -8.94082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41390e+04 -1.50457e+04 -1.23396e+05 3.07798e+04 -9.26157e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 -5.27394e+01 1.95049e-04 DD step 71949999 load imb.: force 24.0% Step Time Lambda 71950000 1439000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89770e+03 1.18343e+04 9.12277e+00 6.39946e+01 -8.92362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35054e+04 -1.49521e+04 -1.22889e+05 3.07431e+04 -9.21454e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 -3.77198e+01 1.92587e-04 DD step 71954999 load imb.: force 23.7% Step Time Lambda 71955000 1439100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25481e+03 1.17438e+04 1.13022e+01 5.64438e+01 -8.97087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30656e+04 -1.49882e+04 -1.22696e+05 3.09507e+04 -9.17454e+04 Temperature Pressure (bar) Constr. rmsd 3.03134e+02 -6.93991e+01 1.91662e-04 DD step 71959999 load imb.: force 25.2% Step Time Lambda 71960000 1439200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98469e+03 1.17437e+04 2.74572e+01 6.35560e+01 -8.94206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36355e+04 -1.49503e+04 -1.23187e+05 3.05292e+04 -9.26579e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 1.39441e+01 1.95389e-04 DD step 71964999 load imb.: force 22.0% Step Time Lambda 71965000 1439300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08065e+03 1.18689e+04 1.39772e+01 7.11289e+01 -9.01500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34674e+04 -1.50647e+04 -1.23647e+05 3.06330e+04 -9.30144e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 -2.54577e+01 2.04535e-04 DD step 71969999 load imb.: force 23.3% Step Time Lambda 71970000 1439400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97746e+03 1.19102e+04 1.74534e+01 5.24642e+01 -8.93368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36923e+04 -1.50378e+04 -1.23109e+05 3.06684e+04 -9.24409e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 -1.34183e+01 1.97951e-04 DD step 71974999 load imb.: force 28.1% Step Time Lambda 71975000 1439500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03128e+03 1.21140e+04 1.54157e+01 6.06861e+01 -8.91348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40966e+04 -1.50547e+04 -1.23065e+05 3.07575e+04 -9.23072e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 3.86580e+01 1.95432e-04 DD step 71979999 load imb.: force 22.1% Step Time Lambda 71980000 1439600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05651e+03 1.18124e+04 2.11486e+01 5.83493e+01 -8.87779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37462e+04 -1.49785e+04 -1.22554e+05 3.03147e+04 -9.22395e+04 Temperature Pressure (bar) Constr. rmsd 2.96906e+02 3.81388e+01 1.85964e-04 DD step 71984999 load imb.: force 22.7% Step Time Lambda 71985000 1439700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04625e+03 1.19585e+04 2.31875e+01 6.12487e+01 -8.91934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43486e+04 -1.50608e+04 -1.23514e+05 3.05314e+04 -9.29822e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 3.07355e+01 2.02786e-04 DD step 71989999 load imb.: force 25.0% Step Time Lambda 71990000 1439800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98878e+03 1.17749e+04 1.46414e+01 6.54183e+01 -9.00351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36476e+04 -1.48717e+04 -1.23711e+05 3.07607e+04 -9.29500e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 -8.80151e+00 2.09383e-04 DD step 71994999 load imb.: force 26.4% Step Time Lambda 71995000 1439900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18584e+03 1.20453e+04 1.58467e+01 4.03325e+01 -8.93958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42525e+04 -1.54058e+04 -1.23767e+05 3.05885e+04 -9.31784e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -7.26370e+01 2.04432e-04 DD step 71999999 load imb.: force 22.6% Step Time Lambda 72000000 1440000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86990e+03 1.20200e+04 3.87588e+00 4.61113e+01 -8.90154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44320e+04 -1.50908e+04 -1.23598e+05 3.04297e+04 -9.31686e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 -4.98009e+01 2.00451e-04 DD step 72004999 load imb.: force 22.6% Step Time Lambda 72005000 1440100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89406e+03 1.18979e+04 1.56919e+01 5.98406e+01 -8.95807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37022e+04 -1.49911e+04 -1.23406e+05 3.01445e+04 -9.32619e+04 Temperature Pressure (bar) Constr. rmsd 2.95238e+02 1.08799e+01 2.01221e-04 DD step 72009999 load imb.: force 22.2% Step Time Lambda 72010000 1440200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04039e+03 1.19267e+04 1.45554e+01 5.35147e+01 -8.89588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39352e+04 -1.50927e+04 -1.22951e+05 3.08077e+04 -9.21438e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -2.94545e+01 2.02586e-04 DD step 72014999 load imb.: force 27.2% Step Time Lambda 72015000 1440300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01512e+03 1.17334e+04 9.49121e+00 6.78765e+01 -8.88551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39498e+04 -1.51246e+04 -1.23104e+05 3.07504e+04 -9.23532e+04 Temperature Pressure (bar) Constr. rmsd 3.01173e+02 -7.44690e+01 1.95683e-04 DD step 72019999 load imb.: force 31.2% Step Time Lambda 72020000 1440400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21072e+03 1.17424e+04 1.36375e+01 3.72741e+01 -8.88603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40492e+04 -1.52056e+04 -1.23111e+05 3.14126e+04 -9.16985e+04 Temperature Pressure (bar) Constr. rmsd 3.07658e+02 -3.04594e+01 2.05747e-04 DD step 72024999 load imb.: force 20.4% Step Time Lambda 72025000 1440500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20465e+03 1.17565e+04 1.50347e+01 5.84381e+01 -8.96028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42359e+04 -1.51999e+04 -1.24004e+05 3.10655e+04 -9.29384e+04 Temperature Pressure (bar) Constr. rmsd 3.04259e+02 -1.86883e+01 2.00224e-04 DD step 72029999 load imb.: force 21.2% Step Time Lambda 72030000 1440600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10000e+03 1.18459e+04 1.33299e+01 6.60821e+01 -8.96728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36108e+04 -1.49591e+04 -1.23217e+05 3.04669e+04 -9.27505e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 -1.64724e+01 2.02635e-04 DD step 72034999 load imb.: force 29.6% Step Time Lambda 72035000 1440700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09942e+03 1.18350e+04 1.72225e+01 6.78924e+01 -8.92279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35965e+04 -1.51023e+04 -1.22907e+05 3.04845e+04 -9.24228e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 -5.16717e+01 1.96291e-04 DD step 72039999 load imb.: force 27.0% Step Time Lambda 72040000 1440800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10992e+03 1.19448e+04 2.51603e+01 7.07045e+01 -8.97532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42460e+04 -1.49860e+04 -1.23835e+05 3.09245e+04 -9.29100e+04 Temperature Pressure (bar) Constr. rmsd 3.02878e+02 -3.13689e+01 2.01358e-04 DD step 72044999 load imb.: force 20.9% Step Time Lambda 72045000 1440900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08704e+03 1.20522e+04 1.87287e+01 7.39832e+01 -8.96633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35110e+04 -1.49920e+04 -1.22934e+05 3.08508e+04 -9.20835e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 1.84195e+01 2.08542e-04 DD step 72049999 load imb.: force 26.3% Step Time Lambda 72050000 1441000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10284e+03 1.19632e+04 1.95780e+01 5.12371e+01 -8.88171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45912e+04 -1.51428e+04 -1.23414e+05 3.07059e+04 -9.27083e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 1.23373e+01 1.88982e-04 DD step 72054999 load imb.: force 26.3% Step Time Lambda 72055000 1441100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75224e+03 1.18008e+04 2.81365e+01 6.84696e+01 -8.89775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41130e+04 -1.50095e+04 -1.23450e+05 3.01991e+04 -9.32512e+04 Temperature Pressure (bar) Constr. rmsd 2.95773e+02 -2.48746e+01 1.87385e-04 DD step 72059999 load imb.: force 23.2% Step Time Lambda 72060000 1441200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23669e+03 1.19354e+04 2.74864e+01 3.86740e+01 -8.95386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38766e+04 -1.51562e+04 -1.23333e+05 3.06120e+04 -9.27212e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 2.70999e+01 2.00970e-04 DD step 72064999 load imb.: force 33.2% Step Time Lambda 72065000 1441300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19646e+03 1.17377e+04 1.87393e+01 5.35776e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38335e+04 -1.50489e+04 -1.23194e+05 3.05657e+04 -9.26287e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 -6.25690e+01 1.94780e-04 DD step 72069999 load imb.: force 22.9% Step Time Lambda 72070000 1441400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99456e+03 1.18207e+04 8.63047e+00 6.93373e+01 -8.94250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33908e+04 -1.50049e+04 -1.22927e+05 3.07282e+04 -9.21993e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 -9.85379e+01 1.87171e-04 DD step 72074999 load imb.: force 23.9% Step Time Lambda 72075000 1441500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02217e+03 1.18595e+04 2.18491e+01 4.48542e+01 -8.91031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39011e+04 -1.50079e+04 -1.23064e+05 3.05092e+04 -9.25545e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 5.12888e+01 1.93810e-04 DD step 72079999 load imb.: force 23.7% Step Time Lambda 72080000 1441600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89125e+03 1.19673e+04 1.41509e+01 4.00066e+01 -8.93076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38410e+04 -1.50702e+04 -1.23306e+05 3.11431e+04 -9.21631e+04 Temperature Pressure (bar) Constr. rmsd 3.05019e+02 8.40862e+01 1.93917e-04 DD step 72084999 load imb.: force 25.8% Step Time Lambda 72085000 1441700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03132e+03 1.18192e+04 1.16419e+01 6.76635e+01 -8.93902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35050e+04 -1.49528e+04 -1.22918e+05 3.07350e+04 -9.21831e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 8.46941e+00 1.96048e-04 DD step 72089999 load imb.: force 27.3% Step Time Lambda 72090000 1441800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19789e+03 1.18217e+04 2.13763e+01 6.67998e+01 -8.99193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36887e+04 -1.49355e+04 -1.23436e+05 3.04743e+04 -9.29615e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 -1.26066e+00 1.95617e-04 DD step 72094999 load imb.: force 26.4% Step Time Lambda 72095000 1441900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06853e+03 1.18512e+04 1.37346e+01 5.38021e+01 -8.92069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42065e+04 -1.50438e+04 -1.23470e+05 3.12490e+04 -9.22209e+04 Temperature Pressure (bar) Constr. rmsd 3.06056e+02 -1.60674e+01 1.96027e-04 DD step 72099999 load imb.: force 28.4% Step Time Lambda 72100000 1442000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98294e+03 1.17350e+04 1.38992e+01 5.34788e+01 -8.97316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40793e+04 -1.49508e+04 -1.23976e+05 3.08538e+04 -9.31225e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 -6.86800e+01 2.04460e-04 DD step 72104999 load imb.: force 23.5% Step Time Lambda 72105000 1442100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17968e+03 1.16963e+04 3.07191e+01 5.18058e+01 -8.94790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39808e+04 -1.50764e+04 -1.23578e+05 3.09816e+04 -9.25960e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 1.89658e+02 2.01424e-04 DD step 72109999 load imb.: force 34.3% Step Time Lambda 72110000 1442200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19644e+03 1.19187e+04 1.08661e+01 5.42342e+01 -8.96329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37330e+04 -1.50075e+04 -1.23193e+05 3.01540e+04 -9.30393e+04 Temperature Pressure (bar) Constr. rmsd 2.95331e+02 8.39816e+00 1.78172e-04 DD step 72114999 load imb.: force 28.8% Step Time Lambda 72115000 1442300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01566e+03 1.18660e+04 1.15936e+01 4.74137e+01 -8.89511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43714e+04 -1.50821e+04 -1.23464e+05 3.06570e+04 -9.28070e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 2.58598e+01 2.01176e-04 DD step 72119999 load imb.: force 27.9% Step Time Lambda 72120000 1442400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04303e+03 1.19246e+04 2.52678e+01 5.35501e+01 -8.87543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36141e+04 -1.49951e+04 -1.22317e+05 3.08028e+04 -9.15143e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 4.05692e+01 1.92108e-04 DD step 72124999 load imb.: force 28.6% Step Time Lambda 72125000 1442500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89927e+03 1.19120e+04 2.53709e+01 3.15345e+01 -8.94953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45051e+04 -1.50433e+04 -1.24176e+05 3.08747e+04 -9.33008e+04 Temperature Pressure (bar) Constr. rmsd 3.02390e+02 3.76871e+01 2.08513e-04 DD step 72129999 load imb.: force 25.9% Step Time Lambda 72130000 1442600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04767e+03 1.20184e+04 1.73093e+01 6.44474e+01 -8.86563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39440e+04 -1.49875e+04 -1.22440e+05 3.08163e+04 -9.16237e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -3.62621e+01 2.00229e-04 DD step 72134999 load imb.: force 29.8% Step Time Lambda 72135000 1442700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96174e+03 1.20790e+04 1.56019e+01 6.22572e+01 -8.94092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43298e+04 -1.50478e+04 -1.23668e+05 3.04970e+04 -9.31712e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 2.28904e+01 1.90814e-04 DD step 72139999 load imb.: force 25.6% Step Time Lambda 72140000 1442800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14626e+03 1.20047e+04 9.16796e+00 6.00390e+01 -8.97386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41904e+04 -1.51424e+04 -1.23851e+05 3.05117e+04 -9.33396e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 -3.85992e+01 1.94415e-04 DD step 72144999 load imb.: force 24.5% Step Time Lambda 72145000 1442900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98796e+03 1.19729e+04 1.39488e+01 8.72871e+01 -8.88627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39972e+04 -1.50708e+04 -1.22869e+05 3.04811e+04 -9.23876e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 5.38156e+01 1.92688e-04 DD step 72149999 load imb.: force 24.4% Step Time Lambda 72150000 1443000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86115e+03 1.17397e+04 2.43430e+01 5.57689e+01 -8.87066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36050e+04 -1.47614e+04 -1.22392e+05 3.05720e+04 -9.18201e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -4.98156e+01 2.06202e-04 DD step 72154999 load imb.: force 23.5% Step Time Lambda 72155000 1443100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82435e+03 1.18745e+04 1.42244e+01 6.03852e+01 -8.89282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35058e+04 -1.50139e+04 -1.22674e+05 3.08370e+04 -9.18374e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 5.12500e+01 2.00674e-04 DD step 72159999 load imb.: force 22.2% Step Time Lambda 72160000 1443200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02462e+03 1.16486e+04 1.24874e+01 5.93682e+01 -8.92866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37371e+04 -1.49124e+04 -1.23191e+05 3.05682e+04 -9.26228e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 -3.52902e+01 1.90445e-04 DD step 72164999 load imb.: force 26.6% Step Time Lambda 72165000 1443300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08285e+03 1.20436e+04 1.75079e+01 6.05326e+01 -8.94835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36862e+04 -1.50896e+04 -1.23055e+05 3.08127e+04 -9.22421e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 1.19551e+01 1.98225e-04 DD step 72169999 load imb.: force 22.2% Step Time Lambda 72170000 1443400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01855e+03 1.18408e+04 1.82290e+01 4.73177e+01 -8.90747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44281e+04 -1.50712e+04 -1.23649e+05 3.02963e+04 -9.33528e+04 Temperature Pressure (bar) Constr. rmsd 2.96725e+02 7.42645e+01 2.03838e-04 DD step 72174999 load imb.: force 32.7% Step Time Lambda 72175000 1443500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10093e+03 1.19140e+04 2.08233e+01 5.33331e+01 -8.94282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38099e+04 -1.50631e+04 -1.23212e+05 3.03879e+04 -9.28242e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 1.53020e+01 1.95278e-04 DD step 72179999 load imb.: force 23.1% Step Time Lambda 72180000 1443600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11232e+03 1.18810e+04 1.20950e+01 7.16977e+01 -8.93446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37712e+04 -1.49413e+04 -1.22980e+05 3.06707e+04 -9.23093e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 -8.18590e+01 1.93632e-04 DD step 72184999 load imb.: force 21.3% Step Time Lambda 72185000 1443700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97408e+03 1.18214e+04 2.17894e+01 4.65199e+01 -8.95209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35972e+04 -1.50473e+04 -1.23302e+05 3.09416e+04 -9.23601e+04 Temperature Pressure (bar) Constr. rmsd 3.03045e+02 -8.87373e+01 1.99326e-04 DD step 72189999 load imb.: force 26.4% Step Time Lambda 72190000 1443800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18065e+03 1.19159e+04 1.58893e+01 4.91315e+01 -8.95228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37827e+04 -1.50457e+04 -1.23190e+05 3.04037e+04 -9.27860e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 -3.83487e+01 1.89170e-04 DD step 72194999 load imb.: force 24.0% Step Time Lambda 72195000 1443900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17291e+03 1.18612e+04 1.12205e+01 4.19365e+01 -8.91462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34562e+04 -1.48902e+04 -1.22405e+05 3.02258e+04 -9.21795e+04 Temperature Pressure (bar) Constr. rmsd 2.96035e+02 2.47910e+00 1.98924e-04 DD step 72199999 load imb.: force 25.9% Step Time Lambda 72200000 1444000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20513e+03 1.16738e+04 1.06276e+01 5.35196e+01 -8.93604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37450e+04 -1.48318e+04 -1.22994e+05 3.03349e+04 -9.26592e+04 Temperature Pressure (bar) Constr. rmsd 2.97103e+02 3.21496e+01 1.99650e-04 DD step 72204999 load imb.: force 26.2% Step Time Lambda 72205000 1444100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12395e+03 1.19728e+04 1.31687e+01 6.02625e+01 -8.98625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41933e+04 -1.51316e+04 -1.24017e+05 3.10509e+04 -9.29663e+04 Temperature Pressure (bar) Constr. rmsd 3.04116e+02 -3.91312e+01 2.01101e-04 DD step 72209999 load imb.: force 24.1% Step Time Lambda 72210000 1444200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11571e+03 1.19207e+04 1.94479e+01 5.98230e+01 -8.85490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40139e+04 -1.49854e+04 -1.22433e+05 3.07730e+04 -9.16595e+04 Temperature Pressure (bar) Constr. rmsd 3.01394e+02 7.90476e+01 1.94134e-04 DD step 72214999 load imb.: force 21.4% Step Time Lambda 72215000 1444300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98909e+03 1.18326e+04 1.36980e+01 6.33465e+01 -8.86667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34395e+04 -1.49960e+04 -1.22203e+05 3.04156e+04 -9.17878e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 -3.18309e+01 2.00647e-04 DD step 72219999 load imb.: force 26.9% Step Time Lambda 72220000 1444400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99107e+03 1.17103e+04 1.33643e+01 6.18693e+01 -8.88371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36636e+04 -1.49711e+04 -1.22695e+05 3.08108e+04 -9.18844e+04 Temperature Pressure (bar) Constr. rmsd 3.01765e+02 -2.16532e+01 1.96616e-04 DD step 72224999 load imb.: force 23.6% Step Time Lambda 72225000 1444500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16024e+03 1.19149e+04 2.01756e+01 5.85763e+01 -8.93323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37333e+04 -1.50418e+04 -1.22954e+05 3.07894e+04 -9.21642e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 6.03657e+01 2.03924e-04 DD step 72229999 load imb.: force 26.8% Step Time Lambda 72230000 1444600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06240e+03 1.19550e+04 1.05659e+01 4.97797e+01 -8.91696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41920e+04 -1.50368e+04 -1.23321e+05 3.00742e+04 -9.32465e+04 Temperature Pressure (bar) Constr. rmsd 2.94550e+02 -3.43773e+01 1.94763e-04 Writing checkpoint, step 72232945 at Thu Apr 2 20:37:57 2015 DD step 72234999 load imb.: force 22.1% Step Time Lambda 72235000 1444700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20836e+03 1.18638e+04 1.47846e+01 6.02254e+01 -8.98089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36455e+04 -1.51700e+04 -1.23477e+05 3.07477e+04 -9.27296e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 6.54118e+01 2.01292e-04 DD step 72239999 load imb.: force 20.7% Step Time Lambda 72240000 1444800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15596e+03 1.21704e+04 2.15079e+01 4.70202e+01 -8.96194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41146e+04 -1.51527e+04 -1.23492e+05 3.03827e+04 -9.31090e+04 Temperature Pressure (bar) Constr. rmsd 2.97571e+02 -2.96452e+01 1.95864e-04 DD step 72244999 load imb.: force 26.3% Step Time Lambda 72245000 1444900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85140e+03 1.17767e+04 1.49112e+01 5.56627e+01 -8.90160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32992e+04 -1.49878e+04 -1.22604e+05 3.08788e+04 -9.17255e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 -8.73151e+00 1.98344e-04 DD step 72249999 load imb.: force 30.2% Step Time Lambda 72250000 1445000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13845e+03 1.18547e+04 1.65396e+01 6.20229e+01 -8.96493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39713e+04 -1.49957e+04 -1.23545e+05 3.09123e+04 -9.26322e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 3.50910e+01 1.92431e-04 DD step 72254999 load imb.: force 26.0% Step Time Lambda 72255000 1445100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11971e+03 1.18029e+04 2.44114e+01 7.04322e+01 -8.93463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41627e+04 -1.50810e+04 -1.23573e+05 3.06831e+04 -9.28895e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 1.82951e+01 1.93987e-04 DD step 72259999 load imb.: force 24.5% Step Time Lambda 72260000 1445200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96213e+03 1.19388e+04 1.66073e+01 4.98910e+01 -8.93534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41766e+04 -1.51013e+04 -1.23664e+05 3.03696e+04 -9.32943e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 -3.39808e+01 1.98154e-04 DD step 72264999 load imb.: force 24.1% Step Time Lambda 72265000 1445300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97410e+03 1.17835e+04 2.29599e+01 5.65798e+01 -8.86312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33190e+04 -1.49387e+04 -1.22052e+05 3.04465e+04 -9.16053e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 3.70062e+01 1.98433e-04 DD step 72269999 load imb.: force 24.4% Step Time Lambda 72270000 1445400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09635e+03 1.18449e+04 1.79369e+01 5.32295e+01 -8.94514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38271e+04 -1.50329e+04 -1.23299e+05 3.07467e+04 -9.25522e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 -2.89791e+01 1.93664e-04 DD step 72274999 load imb.: force 22.5% Step Time Lambda 72275000 1445500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18765e+03 1.17730e+04 2.49454e+01 6.53539e+01 -8.97068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34527e+04 -1.50040e+04 -1.23112e+05 3.05186e+04 -9.25939e+04 Temperature Pressure (bar) Constr. rmsd 2.98902e+02 9.76609e+01 1.91731e-04 DD step 72279999 load imb.: force 24.1% Step Time Lambda 72280000 1445600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99659e+03 1.18810e+04 1.25727e+01 3.71674e+01 -8.93127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41823e+04 -1.50646e+04 -1.23632e+05 3.03878e+04 -9.32445e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 2.08279e+01 2.04715e-04 DD step 72284999 load imb.: force 21.2% Step Time Lambda 72285000 1445700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20523e+03 1.17671e+04 1.80577e+01 6.51954e+01 -8.91102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38154e+04 -1.49587e+04 -1.22829e+05 3.07747e+04 -9.20540e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 1.27919e+01 1.94719e-04 DD step 72289999 load imb.: force 25.1% Step Time Lambda 72290000 1445800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09205e+03 1.19223e+04 1.62624e+01 5.33805e+01 -8.91420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37297e+04 -1.49911e+04 -1.22779e+05 3.03914e+04 -9.23873e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 -3.25661e+01 1.92324e-04 DD step 72294999 load imb.: force 25.9% Step Time Lambda 72295000 1445900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12460e+03 1.16361e+04 2.42653e+01 6.67637e+01 -9.00653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33226e+04 -1.49016e+04 -1.23438e+05 3.03096e+04 -9.31282e+04 Temperature Pressure (bar) Constr. rmsd 2.96855e+02 2.26474e+01 1.93484e-04 DD step 72299999 load imb.: force 25.0% Step Time Lambda 72300000 1446000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15261e+03 1.15095e+04 1.23995e+01 5.81787e+01 -8.91392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32566e+04 -1.50321e+04 -1.22695e+05 3.07372e+04 -9.19581e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 -4.72757e+01 1.82721e-04 DD step 72304999 load imb.: force 23.7% Step Time Lambda 72305000 1446100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02857e+03 1.20840e+04 2.58257e+01 5.95689e+01 -8.92795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40536e+04 -1.52066e+04 -1.23342e+05 3.05513e+04 -9.27905e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 9.82097e+01 2.08845e-04 DD step 72309999 load imb.: force 21.4% Step Time Lambda 72310000 1446200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05524e+03 1.17946e+04 1.05898e+01 5.50708e+01 -8.97172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36510e+04 -1.50102e+04 -1.23463e+05 3.05947e+04 -9.28681e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 -9.24702e+01 1.89232e-04 DD step 72314999 load imb.: force 22.3% Step Time Lambda 72315000 1446300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81202e+03 1.18627e+04 2.67719e+01 6.59152e+01 -8.96576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35538e+04 -1.48082e+04 -1.23252e+05 3.03233e+04 -9.29290e+04 Temperature Pressure (bar) Constr. rmsd 2.96990e+02 -6.14979e+01 1.92795e-04 DD step 72319999 load imb.: force 23.1% Step Time Lambda 72320000 1446400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90876e+03 1.19849e+04 1.25294e+01 6.02692e+01 -8.95893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42354e+04 -1.51994e+04 -1.24058e+05 3.06382e+04 -9.34195e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 -3.49474e+01 1.94506e-04 DD step 72324999 load imb.: force 22.9% Step Time Lambda 72325000 1446500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03747e+03 1.17857e+04 2.31960e+01 5.74649e+01 -8.89401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43032e+04 -1.50193e+04 -1.23359e+05 3.02084e+04 -9.31503e+04 Temperature Pressure (bar) Constr. rmsd 2.95865e+02 1.06222e+02 1.91468e-04 DD step 72329999 load imb.: force 21.0% Step Time Lambda 72330000 1446600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98308e+03 1.18544e+04 1.94484e+01 5.90157e+01 -8.94087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38852e+04 -1.48723e+04 -1.23250e+05 3.06136e+04 -9.26367e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 4.24521e+01 2.00786e-04 DD step 72334999 load imb.: force 26.1% Step Time Lambda 72335000 1446700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02882e+03 1.18751e+04 1.57133e+01 7.94391e+01 -8.92915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35230e+04 -1.49877e+04 -1.22803e+05 3.07711e+04 -9.20320e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 -7.66563e+01 1.83777e-04 DD step 72339999 load imb.: force 24.6% Step Time Lambda 72340000 1446800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04159e+03 1.20661e+04 7.83741e+00 6.62217e+01 -8.90572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34968e+04 -1.50748e+04 -1.22447e+05 3.06955e+04 -9.17516e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -4.26715e+01 2.01884e-04 DD step 72344999 load imb.: force 30.9% Step Time Lambda 72345000 1446900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95902e+03 1.20604e+04 1.32600e+01 6.17812e+01 -8.97463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48807e+04 -1.50888e+04 -1.24621e+05 3.08777e+04 -9.37436e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 1.96299e+01 2.06400e-04 DD step 72349999 load imb.: force 27.5% Step Time Lambda 72350000 1447000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87734e+03 1.17817e+04 1.76616e+01 4.84077e+01 -8.87088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37102e+04 -1.49145e+04 -1.22608e+05 3.06806e+04 -9.19278e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 -1.34303e+01 1.96037e-04 DD step 72354999 load imb.: force 22.4% Step Time Lambda 72355000 1447100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05381e+03 1.17644e+04 2.60059e+01 5.51535e+01 -8.93957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37062e+04 -1.49867e+04 -1.23189e+05 3.09125e+04 -9.22766e+04 Temperature Pressure (bar) Constr. rmsd 3.02760e+02 -4.09622e+01 2.04217e-04 DD step 72359999 load imb.: force 23.3% Step Time Lambda 72360000 1447200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07951e+03 1.16065e+04 1.32345e+01 5.16601e+01 -8.97008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36379e+04 -1.48337e+04 -1.23422e+05 3.06259e+04 -9.27956e+04 Temperature Pressure (bar) Constr. rmsd 2.99953e+02 3.11000e+01 1.98821e-04 DD step 72364999 load imb.: force 26.5% Step Time Lambda 72365000 1447300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15785e+03 1.18773e+04 4.24164e+01 5.58889e+01 -8.96514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43636e+04 -1.51538e+04 -1.24035e+05 3.03495e+04 -9.36858e+04 Temperature Pressure (bar) Constr. rmsd 2.97246e+02 -1.41381e+01 2.00601e-04 DD step 72369999 load imb.: force 21.6% Step Time Lambda 72370000 1447400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15760e+03 1.19473e+04 1.31895e+01 5.18331e+01 -8.97688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43269e+04 -1.50966e+04 -1.24022e+05 3.02285e+04 -9.37939e+04 Temperature Pressure (bar) Constr. rmsd 2.96061e+02 2.26415e-01 1.99243e-04 DD step 72374999 load imb.: force 24.6% Step Time Lambda 72375000 1447500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98247e+03 1.19825e+04 2.86667e+01 5.70935e+01 -8.91355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33637e+04 -1.50462e+04 -1.22495e+05 3.14020e+04 -9.10927e+04 Temperature Pressure (bar) Constr. rmsd 3.07554e+02 -1.99506e+01 2.06335e-04 DD step 72379999 load imb.: force 23.6% Step Time Lambda 72380000 1447600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93928e+03 1.20175e+04 2.51838e+01 7.41118e+01 -8.95171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.50820e+04 -1.23477e+05 3.04748e+04 -9.30020e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 -4.31488e+01 2.01644e-04 DD step 72384999 load imb.: force 28.6% Step Time Lambda 72385000 1447700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.18320e+04 3.57514e+01 6.94846e+01 -8.89716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38541e+04 -1.49493e+04 -1.22780e+05 3.06103e+04 -9.21700e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 -4.98585e+01 1.86329e-04 DD step 72389999 load imb.: force 23.0% Step Time Lambda 72390000 1447800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98360e+03 1.21785e+04 2.09793e+01 6.57638e+01 -8.87846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47265e+04 -1.50434e+04 -1.23306e+05 3.06508e+04 -9.26548e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 6.75315e+01 1.99843e-04 DD step 72394999 load imb.: force 21.4% Step Time Lambda 72395000 1447900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02071e+03 1.18390e+04 1.81502e+01 7.19328e+01 -8.88630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41470e+04 -1.48809e+04 -1.22941e+05 3.05287e+04 -9.24124e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 4.52944e+01 1.93302e-04 DD step 72399999 load imb.: force 25.0% Step Time Lambda 72400000 1448000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76160e+03 1.18993e+04 2.58690e+01 5.21283e+01 -8.92158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35439e+04 -1.49445e+04 -1.22965e+05 3.06851e+04 -9.22802e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 1.39943e+02 1.93601e-04 DD step 72404999 load imb.: force 25.6% Step Time Lambda 72405000 1448100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05597e+03 1.16218e+04 1.37737e+01 7.29947e+01 -8.89519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35637e+04 -1.49242e+04 -1.22675e+05 3.11626e+04 -9.15127e+04 Temperature Pressure (bar) Constr. rmsd 3.05209e+02 -3.92859e+01 2.02345e-04 DD step 72409999 load imb.: force 24.4% Step Time Lambda 72410000 1448200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13041e+03 1.18226e+04 1.23653e+01 6.07494e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42746e+04 -1.50504e+04 -1.23664e+05 3.05353e+04 -9.31289e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 1.11682e+02 1.92375e-04 DD step 72414999 load imb.: force 23.4% Step Time Lambda 72415000 1448300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08992e+03 1.20191e+04 3.22572e+01 5.20818e+01 -8.91781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36162e+04 -1.50431e+04 -1.22644e+05 3.04845e+04 -9.21595e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 -1.14539e+00 1.93818e-04 DD step 72419999 load imb.: force 27.9% Step Time Lambda 72420000 1448400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12371e+03 1.18160e+04 1.09951e+01 6.85833e+01 -8.93395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33167e+04 -1.48342e+04 -1.22471e+05 3.04788e+04 -9.19923e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 -4.09058e+01 1.89213e-04 DD step 72424999 load imb.: force 21.6% Step Time Lambda 72425000 1448500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92937e+03 1.21056e+04 1.88621e+01 6.21268e+01 -8.94181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38831e+04 -1.50732e+04 -1.23258e+05 3.06913e+04 -9.25671e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 3.18468e+01 2.01478e-04 DD step 72429999 load imb.: force 27.7% Step Time Lambda 72430000 1448600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22124e+03 1.19315e+04 7.43203e+00 7.36647e+01 -8.87276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36237e+04 -1.51216e+04 -1.22239e+05 3.02775e+04 -9.19617e+04 Temperature Pressure (bar) Constr. rmsd 2.96541e+02 -4.30207e+01 1.90515e-04 DD step 72434999 load imb.: force 30.5% Step Time Lambda 72435000 1448700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17317e+03 1.19670e+04 1.61716e+01 4.07722e+01 -8.94937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40702e+04 -1.52051e+04 -1.23572e+05 3.06057e+04 -9.29661e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -5.30459e+01 1.96208e-04 DD step 72439999 load imb.: force 26.8% Step Time Lambda 72440000 1448800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17719e+03 1.18444e+04 1.52037e+01 5.99191e+01 -8.93293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37537e+04 -1.50565e+04 -1.23043e+05 3.07770e+04 -9.22657e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 -7.07702e+01 1.97039e-04 DD step 72444999 load imb.: force 23.1% Step Time Lambda 72445000 1448900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24966e+03 1.17775e+04 9.27751e+00 4.46638e+01 -8.95337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38596e+04 -1.50955e+04 -1.23408e+05 3.06328e+04 -9.27749e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 -5.69352e+00 2.01777e-04 DD step 72449999 load imb.: force 24.0% Step Time Lambda 72450000 1449000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23274e+03 1.20383e+04 1.82101e+01 5.44554e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40761e+04 -1.51780e+04 -1.23433e+05 3.05248e+04 -9.29084e+04 Temperature Pressure (bar) Constr. rmsd 2.98964e+02 3.07024e+01 2.01943e-04 DD step 72454999 load imb.: force 22.5% Step Time Lambda 72455000 1449100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27884e+03 1.18060e+04 2.06532e+01 5.55270e+01 -8.91775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35455e+04 -1.49866e+04 -1.22549e+05 3.08396e+04 -9.17090e+04 Temperature Pressure (bar) Constr. rmsd 3.02047e+02 -3.62957e+01 2.02214e-04 DD step 72459999 load imb.: force 22.8% Step Time Lambda 72460000 1449200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94995e+03 1.18245e+04 1.51613e+01 8.49120e+01 -8.87744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38706e+04 -1.49162e+04 -1.22687e+05 3.05076e+04 -9.21791e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 1.69113e+01 1.96376e-04 DD step 72464999 load imb.: force 26.7% Step Time Lambda 72465000 1449300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30668e+03 1.19323e+04 1.48009e+01 5.77498e+01 -8.94491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.51689e+04 -1.23291e+05 3.08996e+04 -9.23915e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -4.58033e+01 2.07192e-04 DD step 72469999 load imb.: force 26.8% Step Time Lambda 72470000 1449400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03704e+03 1.18094e+04 1.29016e+01 5.85383e+01 -8.91425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41136e+04 -1.49820e+04 -1.23320e+05 3.06172e+04 -9.27030e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -3.76301e+01 2.09877e-04 DD step 72474999 load imb.: force 24.3% Step Time Lambda 72475000 1449500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10703e+03 1.18884e+04 1.03596e+01 7.05854e+01 -8.95614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39230e+04 -1.50705e+04 -1.23478e+05 3.06522e+04 -9.28263e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -3.03280e+01 2.02164e-04 DD step 72479999 load imb.: force 22.8% Step Time Lambda 72480000 1449600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10101e+03 1.17786e+04 2.26482e+01 7.52098e+01 -8.96989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40002e+04 -1.49340e+04 -1.23656e+05 3.08535e+04 -9.28022e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 1.57548e+01 1.96656e-04 DD step 72484999 load imb.: force 21.0% Step Time Lambda 72485000 1449700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92781e+03 1.20917e+04 1.06228e+01 6.31152e+01 -8.88378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38784e+04 -1.50017e+04 -1.22624e+05 3.08955e+04 -9.17290e+04 Temperature Pressure (bar) Constr. rmsd 3.02594e+02 4.27998e+01 1.97677e-04 DD step 72489999 load imb.: force 24.8% Step Time Lambda 72490000 1449800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13124e+03 1.18629e+04 1.79677e+01 4.53482e+01 -8.85438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42164e+04 -1.50130e+04 -1.22716e+05 3.01820e+04 -9.25337e+04 Temperature Pressure (bar) Constr. rmsd 2.95606e+02 7.02028e+01 1.91400e-04 DD step 72494999 load imb.: force 29.5% Step Time Lambda 72495000 1449900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00533e+03 1.17306e+04 1.70383e+01 5.28824e+01 -8.93543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32860e+04 -1.49494e+04 -1.22784e+05 3.09954e+04 -9.17884e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 -4.75094e-01 1.90680e-04 DD step 72499999 load imb.: force 24.3% Step Time Lambda 72500000 1450000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95029e+03 1.17552e+04 1.63676e+01 1.00497e+02 -8.90929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38820e+04 -1.49276e+04 -1.23080e+05 3.14410e+04 -9.16392e+04 Temperature Pressure (bar) Constr. rmsd 3.07937e+02 2.62094e+01 2.04390e-04 DD step 72504999 load imb.: force 24.6% Step Time Lambda 72505000 1450100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05020e+03 1.18975e+04 1.79779e+01 5.57584e+01 -8.93379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35055e+04 -1.48438e+04 -1.22666e+05 3.06459e+04 -9.20200e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 -9.10292e+00 1.94812e-04 DD step 72509999 load imb.: force 25.0% Step Time Lambda 72510000 1450200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91758e+03 1.16897e+04 1.36371e+01 4.12569e+01 -8.92409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33597e+04 -1.48987e+04 -1.22837e+05 3.04487e+04 -9.23883e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 -3.42428e+01 1.88772e-04 DD step 72514999 load imb.: force 21.7% Step Time Lambda 72515000 1450300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95798e+03 1.20983e+04 1.13435e+01 6.39216e+01 -8.88964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38054e+04 -1.49941e+04 -1.22564e+05 3.08772e+04 -9.16871e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 -5.10297e+01 1.98533e-04 DD step 72519999 load imb.: force 22.9% Step Time Lambda 72520000 1450400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11132e+03 1.17276e+04 7.62392e+00 6.44824e+01 -8.88429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38784e+04 -1.50278e+04 -1.22838e+05 3.06626e+04 -9.21754e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 3.41161e+01 1.89026e-04 DD step 72524999 load imb.: force 26.8% Step Time Lambda 72525000 1450500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00142e+03 1.17585e+04 1.71689e+01 5.36150e+01 -8.87518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33659e+04 -1.49100e+04 -1.22197e+05 3.08104e+04 -9.13866e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 2.26080e+01 1.92754e-04 DD step 72529999 load imb.: force 27.2% Step Time Lambda 72530000 1450600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99221e+03 1.19237e+04 3.20874e+01 5.50951e+01 -8.94001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38779e+04 -1.50157e+04 -1.23291e+05 3.07897e+04 -9.25010e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 1.03850e+01 2.01543e-04 DD step 72534999 load imb.: force 23.0% Step Time Lambda 72535000 1450700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17736e+03 1.19932e+04 1.96722e+01 7.00447e+01 -8.98313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43145e+04 -1.51642e+04 -1.24050e+05 3.05774e+04 -9.34724e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 9.41144e+00 2.05844e-04 DD step 72539999 load imb.: force 23.8% Step Time Lambda 72540000 1450800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17899e+03 1.21055e+04 3.26226e+01 6.66085e+01 -8.92522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45205e+04 -1.50957e+04 -1.23485e+05 3.05260e+04 -9.29587e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 1.48987e+01 1.96316e-04 DD step 72544999 load imb.: force 25.1% Step Time Lambda 72545000 1450900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07913e+03 1.17541e+04 2.87463e+01 7.30027e+01 -8.92470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33782e+04 -1.49179e+04 -1.22608e+05 3.09880e+04 -9.16202e+04 Temperature Pressure (bar) Constr. rmsd 3.03500e+02 4.82528e+01 1.91495e-04 DD step 72549999 load imb.: force 27.4% Step Time Lambda 72550000 1451000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11200e+03 1.19930e+04 2.98994e+01 6.92174e+01 -8.93678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40324e+04 -1.50881e+04 -1.23284e+05 3.08829e+04 -9.24013e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 8.22209e+00 2.09233e-04 DD step 72554999 load imb.: force 24.0% Step Time Lambda 72555000 1451100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08889e+03 1.21210e+04 2.78495e+01 7.31358e+01 -8.96259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38460e+04 -1.50949e+04 -1.23256e+05 3.11569e+04 -9.20991e+04 Temperature Pressure (bar) Constr. rmsd 3.05154e+02 -5.76298e+01 1.89189e-04 DD step 72559999 load imb.: force 22.6% Step Time Lambda 72560000 1451200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24878e+03 1.18180e+04 1.68201e+01 5.51010e+01 -8.94090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36834e+04 -1.50571e+04 -1.23011e+05 3.04043e+04 -9.26066e+04 Temperature Pressure (bar) Constr. rmsd 2.97783e+02 1.67041e+01 1.96723e-04 DD step 72564999 load imb.: force 24.0% Step Time Lambda 72565000 1451300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84777e+03 1.18403e+04 1.52130e+01 5.84015e+01 -8.96452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40466e+04 -1.48982e+04 -1.23828e+05 3.03709e+04 -9.34574e+04 Temperature Pressure (bar) Constr. rmsd 2.97456e+02 -2.32858e+01 1.85985e-04 DD step 72569999 load imb.: force 30.0% Step Time Lambda 72570000 1451400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23708e+03 1.19686e+04 1.16895e+01 3.47673e+01 -8.98853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44265e+04 -1.52228e+04 -1.24282e+05 3.05878e+04 -9.36947e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 8.18125e-01 2.02604e-04 DD step 72574999 load imb.: force 25.9% Step Time Lambda 72575000 1451500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21761e+03 1.18563e+04 3.59778e+01 4.14074e+01 -8.93676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37232e+04 -1.50992e+04 -1.23039e+05 3.07252e+04 -9.23136e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 7.04000e+00 1.91598e-04 DD step 72579999 load imb.: force 28.8% Step Time Lambda 72580000 1451600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20516e+03 1.17650e+04 1.52104e+01 7.71407e+01 -8.94301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32902e+04 -1.49216e+04 -1.22579e+05 3.06628e+04 -9.19166e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 6.79518e+00 1.94796e-04 DD step 72584999 load imb.: force 23.2% Step Time Lambda 72585000 1451700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06249e+03 1.17885e+04 2.18119e+01 5.96925e+01 -8.90551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38826e+04 -1.49915e+04 -1.22997e+05 3.07422e+04 -9.22547e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -6.19967e+01 1.87665e-04 DD step 72589999 load imb.: force 23.0% Step Time Lambda 72590000 1451800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20675e+03 1.19729e+04 1.62191e+01 7.04768e+01 -8.98585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39248e+04 -1.50407e+04 -1.23558e+05 3.08460e+04 -9.27117e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 -4.00212e+01 2.05036e-04 DD step 72594999 load imb.: force 24.6% Step Time Lambda 72595000 1451900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17811e+03 1.18704e+04 2.89727e+01 6.61805e+01 -8.98128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40753e+04 -1.51714e+04 -1.23916e+05 3.03551e+04 -9.35607e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 -6.10343e+01 1.92427e-04 DD step 72599999 load imb.: force 24.9% Step Time Lambda 72600000 1452000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91461e+03 1.20138e+04 9.98497e+00 7.67416e+01 -8.91401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41568e+04 -1.49895e+04 -1.23271e+05 3.04819e+04 -9.27895e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 -1.37915e+01 1.96884e-04 DD step 72604999 load imb.: force 29.2% Step Time Lambda 72605000 1452100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25084e+03 1.19795e+04 1.24212e+01 9.18863e+01 -8.92507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36424e+04 -1.49989e+04 -1.22557e+05 3.01235e+04 -9.24339e+04 Temperature Pressure (bar) Constr. rmsd 2.95033e+02 -5.88796e+01 1.92433e-04 DD step 72609999 load imb.: force 30.4% Step Time Lambda 72610000 1452200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90048e+03 1.17005e+04 1.68591e+01 7.42441e+01 -8.90570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30443e+04 -1.47469e+04 -1.22156e+05 3.08124e+04 -9.13437e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 2.63605e+01 2.02013e-04 DD step 72614999 load imb.: force 19.5% Step Time Lambda 72615000 1452300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08305e+03 1.16937e+04 2.56457e+01 6.63900e+01 -8.89437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39295e+04 -1.48584e+04 -1.22863e+05 3.02678e+04 -9.25950e+04 Temperature Pressure (bar) Constr. rmsd 2.96446e+02 1.12040e+02 1.97485e-04 DD step 72619999 load imb.: force 26.1% Step Time Lambda 72620000 1452400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24549e+03 1.18979e+04 1.64688e+01 7.51436e+01 -8.97241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39826e+04 -1.49671e+04 -1.23439e+05 3.00010e+04 -9.34378e+04 Temperature Pressure (bar) Constr. rmsd 2.93833e+02 2.05706e+01 1.93548e-04 DD step 72624999 load imb.: force 22.0% Step Time Lambda 72625000 1452500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14717e+03 1.19174e+04 2.15208e+01 4.98107e+01 -8.92443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37353e+04 -1.50871e+04 -1.22931e+05 3.04315e+04 -9.24994e+04 Temperature Pressure (bar) Constr. rmsd 2.98049e+02 -4.40173e+01 1.90127e-04 DD step 72629999 load imb.: force 22.5% Step Time Lambda 72630000 1452600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94349e+03 1.17280e+04 1.56534e+01 7.36296e+01 -8.88209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40409e+04 -1.49259e+04 -1.23027e+05 3.06323e+04 -9.23946e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 4.32107e+01 1.85632e-04 DD step 72634999 load imb.: force 25.4% Step Time Lambda 72635000 1452700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29381e+03 1.20341e+04 2.70062e+01 6.05733e+01 -8.97038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42921e+04 -1.52627e+04 -1.23843e+05 3.03050e+04 -9.35380e+04 Temperature Pressure (bar) Constr. rmsd 2.96810e+02 -7.96120e+01 1.87252e-04 DD step 72639999 load imb.: force 23.2% Step Time Lambda 72640000 1452800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97834e+03 1.18763e+04 1.06771e+01 5.86539e+01 -8.93870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42973e+04 -1.51068e+04 -1.23867e+05 3.04619e+04 -9.34051e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 -3.60658e+01 1.95386e-04 DD step 72644999 load imb.: force 26.3% Step Time Lambda 72645000 1452900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96099e+03 1.19214e+04 1.74629e+01 4.91474e+01 -8.89968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39663e+04 -1.51657e+04 -1.23180e+05 3.07288e+04 -9.24511e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 -2.05299e+01 1.94740e-04 DD step 72649999 load imb.: force 22.1% Step Time Lambda 72650000 1453000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97245e+03 1.18869e+04 2.93543e+01 5.68792e+01 -8.96303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40482e+04 -1.50155e+04 -1.23748e+05 3.01659e+04 -9.35825e+04 Temperature Pressure (bar) Constr. rmsd 2.95449e+02 -4.54590e+01 1.90410e-04 DD step 72654999 load imb.: force 23.6% Step Time Lambda 72655000 1453100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20054e+03 1.20078e+04 2.25318e+01 5.04720e+01 -8.95046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42018e+04 -1.51348e+04 -1.23560e+05 3.03160e+04 -9.32438e+04 Temperature Pressure (bar) Constr. rmsd 2.96919e+02 -5.14967e+01 1.99559e-04 DD step 72659999 load imb.: force 32.2% Step Time Lambda 72660000 1453200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09885e+03 1.20297e+04 2.67471e+01 6.23897e+01 -8.93160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45475e+04 -1.52709e+04 -1.23917e+05 3.11530e+04 -9.27636e+04 Temperature Pressure (bar) Constr. rmsd 3.05116e+02 2.30279e+01 2.01618e-04 DD step 72664999 load imb.: force 27.7% Step Time Lambda 72665000 1453300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05930e+03 1.19867e+04 1.53744e+01 6.27005e+01 -8.97429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41161e+04 -1.51271e+04 -1.23862e+05 3.01495e+04 -9.37125e+04 Temperature Pressure (bar) Constr. rmsd 2.95288e+02 6.07764e+01 2.01984e-04 DD step 72669999 load imb.: force 32.9% Step Time Lambda 72670000 1453400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02244e+03 1.17744e+04 2.26210e+01 6.36744e+01 -8.95334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38386e+04 -1.48827e+04 -1.23372e+05 3.05761e+04 -9.27955e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 -5.57664e+00 1.90847e-04 DD step 72674999 load imb.: force 21.6% Step Time Lambda 72675000 1453500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95983e+03 1.18120e+04 1.66475e+01 6.63429e+01 -8.93315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42333e+04 -1.48805e+04 -1.23591e+05 3.04766e+04 -9.31139e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 4.35461e+01 1.87693e-04 DD step 72679999 load imb.: force 22.7% Step Time Lambda 72680000 1453600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06875e+03 1.17597e+04 1.21170e+01 6.11486e+01 -8.93903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39997e+04 -1.50032e+04 -1.23491e+05 3.06425e+04 -9.28490e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 -7.55315e+00 2.05815e-04 DD step 72684999 load imb.: force 26.6% Step Time Lambda 72685000 1453700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95957e+03 1.18922e+04 2.65180e+01 4.19710e+01 -8.95026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38624e+04 -1.51102e+04 -1.23555e+05 3.05925e+04 -9.29624e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 -2.19314e+01 1.94265e-04 Writing checkpoint, step 72687325 at Thu Apr 2 20:52:57 2015 DD step 72689999 load imb.: force 22.0% Step Time Lambda 72690000 1453800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04125e+03 1.20038e+04 1.97531e+01 6.98480e+01 -8.89184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45381e+04 -1.51049e+04 -1.23427e+05 3.07579e+04 -9.26687e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 1.55613e+01 1.97848e-04 DD step 72694999 load imb.: force 24.2% Step Time Lambda 72695000 1453900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25916e+03 1.18151e+04 2.00198e+01 3.85447e+01 -8.92183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38247e+04 -1.51227e+04 -1.23033e+05 3.08502e+04 -9.21827e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 6.23196e+01 1.94414e-04 DD step 72699999 load imb.: force 26.6% Step Time Lambda 72700000 1454000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25582e+03 1.18891e+04 2.26695e+01 5.33217e+01 -8.97697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36663e+04 -1.49522e+04 -1.23167e+05 3.02855e+04 -9.28819e+04 Temperature Pressure (bar) Constr. rmsd 2.96619e+02 8.61367e+00 1.87332e-04 DD step 72704999 load imb.: force 27.6% Step Time Lambda 72705000 1454100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01829e+03 1.20063e+04 1.68977e+01 8.53793e+01 -8.96936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38013e+04 -1.50086e+04 -1.23377e+05 3.11162e+04 -9.22604e+04 Temperature Pressure (bar) Constr. rmsd 3.04756e+02 -3.32348e+01 2.04192e-04 DD step 72709999 load imb.: force 25.0% Step Time Lambda 72710000 1454200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18330e+03 1.18377e+04 2.56591e+01 5.44155e+01 -8.98342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.49903e+04 -1.23609e+05 3.06077e+04 -9.30008e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 1.17414e+02 2.07550e-04 DD step 72714999 load imb.: force 25.9% Step Time Lambda 72715000 1454300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05625e+03 1.18629e+04 4.45554e+01 5.59303e+01 -8.98339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38669e+04 -1.51478e+04 -1.23829e+05 3.05918e+04 -9.32371e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 -6.03494e+01 1.96687e-04 DD step 72719999 load imb.: force 23.4% Step Time Lambda 72720000 1454400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95330e+03 1.18336e+04 9.56168e+00 4.96954e+01 -8.98975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36811e+04 -1.48787e+04 -1.23611e+05 3.05451e+04 -9.30661e+04 Temperature Pressure (bar) Constr. rmsd 2.99162e+02 4.76999e+01 1.92198e-04 DD step 72724999 load imb.: force 32.8% Step Time Lambda 72725000 1454500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82558e+03 1.19964e+04 1.82207e+01 3.80235e+01 -8.88139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47197e+04 -1.50749e+04 -1.23730e+05 3.03643e+04 -9.33661e+04 Temperature Pressure (bar) Constr. rmsd 2.97391e+02 -1.58516e+01 2.01947e-04 DD step 72729999 load imb.: force 25.0% Step Time Lambda 72730000 1454600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96436e+03 1.19561e+04 1.48041e+01 6.88745e+01 -8.88392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46497e+04 -1.51012e+04 -1.23586e+05 3.10269e+04 -9.25590e+04 Temperature Pressure (bar) Constr. rmsd 3.03881e+02 2.47731e+01 2.03552e-04 DD step 72734999 load imb.: force 25.6% Step Time Lambda 72735000 1454700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04496e+03 1.19635e+04 2.25816e+01 7.69864e+01 -8.88496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40535e+04 -1.50496e+04 -1.22845e+05 3.06181e+04 -9.22266e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 -6.43239e+01 1.92031e-04 DD step 72739999 load imb.: force 24.4% Step Time Lambda 72740000 1454800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99848e+03 1.19243e+04 1.97060e+01 5.12910e+01 -8.96987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42603e+04 -1.50840e+04 -1.24049e+05 3.14756e+04 -9.25737e+04 Temperature Pressure (bar) Constr. rmsd 3.08275e+02 6.41242e+01 2.01101e-04 DD step 72744999 load imb.: force 27.3% Step Time Lambda 72745000 1454900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80272e+03 1.19881e+04 1.29524e+01 6.90897e+01 -8.91544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41887e+04 -1.50344e+04 -1.23505e+05 3.08427e+04 -9.26619e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 -1.14892e+02 1.98322e-04 DD step 72749999 load imb.: force 30.3% Step Time Lambda 72750000 1455000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13416e+03 1.20286e+04 1.17366e+01 5.43174e+01 -9.00538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41228e+04 -1.52363e+04 -1.24184e+05 3.05161e+04 -9.36680e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 3.05527e+01 2.07118e-04 DD step 72754999 load imb.: force 31.3% Step Time Lambda 72755000 1455100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06774e+03 1.18217e+04 1.87193e+01 4.21537e+01 -8.91252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46774e+04 -1.50432e+04 -1.23895e+05 3.09787e+04 -9.29168e+04 Temperature Pressure (bar) Constr. rmsd 3.03408e+02 9.99326e+01 1.98981e-04 DD step 72759999 load imb.: force 25.8% Step Time Lambda 72760000 1455200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91317e+03 1.18150e+04 1.46287e+01 4.97236e+01 -8.90995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43656e+04 -1.50847e+04 -1.23757e+05 3.04323e+04 -9.33250e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 1.00054e+02 1.96718e-04 DD step 72764999 load imb.: force 21.6% Step Time Lambda 72765000 1455300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87489e+03 1.19131e+04 1.58416e+01 6.18173e+01 -8.88390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.50132e+04 -1.23338e+05 3.06638e+04 -9.26745e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 3.54861e+01 1.93910e-04 DD step 72769999 load imb.: force 25.0% Step Time Lambda 72770000 1455400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99395e+03 1.18436e+04 1.77332e+01 4.97913e+01 -8.85430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40510e+04 -1.50588e+04 -1.22748e+05 2.97845e+04 -9.29632e+04 Temperature Pressure (bar) Constr. rmsd 2.91713e+02 6.08222e+01 1.90575e-04 DD step 72774999 load imb.: force 20.5% Step Time Lambda 72775000 1455500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08903e+03 1.17833e+04 1.59218e+01 5.28445e+01 -8.96164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33118e+04 -1.50070e+04 -1.22994e+05 3.03979e+04 -9.25961e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 5.08702e+01 2.05004e-04 DD step 72779999 load imb.: force 27.8% Step Time Lambda 72780000 1455600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95399e+03 1.23257e+04 2.34580e+01 7.57624e+01 -8.93017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39751e+04 -1.52295e+04 -1.23127e+05 3.05245e+04 -9.26029e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 -4.29902e+00 1.96384e-04 DD step 72784999 load imb.: force 23.2% Step Time Lambda 72785000 1455700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01884e+03 1.19655e+04 2.63775e+01 7.06755e+01 -8.85701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43619e+04 -1.51303e+04 -1.22981e+05 3.04452e+04 -9.25356e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 9.65460e+01 2.07414e-04 DD step 72789999 load imb.: force 29.9% Step Time Lambda 72790000 1455800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17478e+03 1.17455e+04 1.17152e+01 5.53642e+01 -8.94156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42830e+04 -1.50119e+04 -1.23723e+05 3.05628e+04 -9.31603e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -2.40457e+01 2.00154e-04 DD step 72794999 load imb.: force 26.1% Step Time Lambda 72795000 1455900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06909e+03 1.19900e+04 1.38190e+01 5.90843e+01 -8.96340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39599e+04 -1.51022e+04 -1.23564e+05 3.00800e+04 -9.34842e+04 Temperature Pressure (bar) Constr. rmsd 2.94606e+02 1.07145e+01 1.97577e-04 DD step 72799999 load imb.: force 26.4% Step Time Lambda 72800000 1456000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97197e+03 1.19690e+04 2.34094e+01 6.44921e+01 -8.91882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40155e+04 -1.50508e+04 -1.23226e+05 3.02367e+04 -9.29888e+04 Temperature Pressure (bar) Constr. rmsd 2.96142e+02 5.09719e+01 1.98085e-04 DD step 72804999 load imb.: force 20.3% Step Time Lambda 72805000 1456100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99910e+03 1.18698e+04 1.27404e+01 4.66469e+01 -8.91933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36600e+04 -1.49202e+04 -1.22845e+05 3.10109e+04 -9.18343e+04 Temperature Pressure (bar) Constr. rmsd 3.03724e+02 3.07458e+01 2.06909e-04 DD step 72809999 load imb.: force 23.8% Step Time Lambda 72810000 1456200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07839e+03 1.17877e+04 2.58999e+01 5.12968e+01 -8.87504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31259e+04 -1.50131e+04 -1.21946e+05 3.08251e+04 -9.11209e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 2.73132e+01 1.82344e-04 DD step 72814999 load imb.: force 20.8% Step Time Lambda 72815000 1456300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11392e+03 1.17963e+04 1.90732e+01 4.42411e+01 -8.96603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35053e+04 -1.50657e+04 -1.23258e+05 3.12629e+04 -9.19949e+04 Temperature Pressure (bar) Constr. rmsd 3.06192e+02 -1.04308e+02 1.88054e-04 DD step 72819999 load imb.: force 30.5% Step Time Lambda 72820000 1456400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09527e+03 1.18113e+04 1.64755e+01 3.73838e+01 -8.87584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38577e+04 -1.49922e+04 -1.22648e+05 3.06537e+04 -9.19941e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -2.76802e+01 1.93557e-04 DD step 72824999 load imb.: force 27.7% Step Time Lambda 72825000 1456500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99869e+03 1.19152e+04 1.84018e+01 5.85347e+01 -8.94455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44071e+04 -1.50240e+04 -1.23886e+05 3.01385e+04 -9.37473e+04 Temperature Pressure (bar) Constr. rmsd 2.95179e+02 -2.65564e+00 1.95496e-04 DD step 72829999 load imb.: force 29.1% Step Time Lambda 72830000 1456600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03681e+03 1.18845e+04 1.63158e+01 6.83250e+01 -8.87057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44914e+04 -1.50194e+04 -1.23211e+05 3.10307e+04 -9.21799e+04 Temperature Pressure (bar) Constr. rmsd 3.03918e+02 9.72051e+01 2.03068e-04 DD step 72834999 load imb.: force 26.7% Step Time Lambda 72835000 1456700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03200e+03 1.19322e+04 1.57179e+01 5.00252e+01 -8.95076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37312e+04 -1.49903e+04 -1.23199e+05 3.05188e+04 -9.26803e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 -3.05675e+01 1.96230e-04 DD step 72839999 load imb.: force 25.1% Step Time Lambda 72840000 1456800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21580e+03 1.19036e+04 2.88617e+01 6.44392e+01 -8.93645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39008e+04 -1.50121e+04 -1.23065e+05 3.04865e+04 -9.25783e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 4.67318e+01 1.90658e-04 DD step 72844999 load imb.: force 23.1% Step Time Lambda 72845000 1456900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16762e+03 1.19036e+04 1.47680e+01 5.98092e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38683e+04 -1.51839e+04 -1.23166e+05 3.11511e+04 -9.20149e+04 Temperature Pressure (bar) Constr. rmsd 3.05098e+02 -7.85187e+01 2.13263e-04 DD step 72849999 load imb.: force 24.9% Step Time Lambda 72850000 1457000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90308e+03 1.16887e+04 2.53503e+01 7.86439e+01 -8.92389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33712e+04 -1.49372e+04 -1.22852e+05 3.06300e+04 -9.22217e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 5.13881e+01 1.93363e-04 DD step 72854999 load imb.: force 24.0% Step Time Lambda 72855000 1457100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16305e+03 1.19787e+04 2.13350e+01 5.72098e+01 -8.84542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39697e+04 -1.51541e+04 -1.22358e+05 3.07380e+04 -9.16196e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -7.30959e+01 2.00776e-04 DD step 72859999 load imb.: force 26.8% Step Time Lambda 72860000 1457200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05885e+03 1.19112e+04 1.92213e+01 6.20979e+01 -8.87537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41882e+04 -1.50670e+04 -1.22958e+05 3.09389e+04 -9.20186e+04 Temperature Pressure (bar) Constr. rmsd 3.03019e+02 6.32734e+01 1.97594e-04 DD step 72864999 load imb.: force 20.1% Step Time Lambda 72865000 1457300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03407e+03 1.20105e+04 1.50851e+01 7.13144e+01 -8.87542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43062e+04 -1.51058e+04 -1.23035e+05 3.09128e+04 -9.21224e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 -2.24003e+01 1.92285e-04 DD step 72869999 load imb.: force 20.8% Step Time Lambda 72870000 1457400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97563e+03 1.19714e+04 9.61558e+00 5.40878e+01 -8.93316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40425e+04 -1.50588e+04 -1.23422e+05 3.02857e+04 -9.31365e+04 Temperature Pressure (bar) Constr. rmsd 2.96622e+02 -3.20111e+00 1.91535e-04 DD step 72874999 load imb.: force 19.8% Step Time Lambda 72875000 1457500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24265e+03 1.17231e+04 1.61926e+01 5.01234e+01 -8.98895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34499e+04 -1.49933e+04 -1.23301e+05 3.06704e+04 -9.26302e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 -1.64015e+01 1.99313e-04 DD step 72879999 load imb.: force 20.9% Step Time Lambda 72880000 1457600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12145e+03 1.18003e+04 2.14156e+01 7.91893e+01 -8.96163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40554e+04 -1.49129e+04 -1.23562e+05 3.03687e+04 -9.31937e+04 Temperature Pressure (bar) Constr. rmsd 2.97434e+02 1.00963e+02 2.01047e-04 DD step 72884999 load imb.: force 22.3% Step Time Lambda 72885000 1457700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93095e+03 1.18750e+04 1.55073e+01 6.51580e+01 -8.89316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39674e+04 -1.49097e+04 -1.22922e+05 3.03821e+04 -9.25400e+04 Temperature Pressure (bar) Constr. rmsd 2.97565e+02 5.59766e+01 1.93222e-04 DD step 72889999 load imb.: force 30.6% Step Time Lambda 72890000 1457800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22955e+03 1.16908e+04 1.28026e+01 7.93167e+01 -8.94903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33614e+04 -1.49577e+04 -1.22797e+05 3.03191e+04 -9.24778e+04 Temperature Pressure (bar) Constr. rmsd 2.96949e+02 -6.03851e+01 1.97248e-04 DD step 72894999 load imb.: force 24.3% Step Time Lambda 72895000 1457900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20266e+03 1.15523e+04 2.71606e+01 5.44867e+01 -8.97905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34096e+04 -1.49930e+04 -1.23357e+05 3.11039e+04 -9.22527e+04 Temperature Pressure (bar) Constr. rmsd 3.04635e+02 3.25150e+01 2.11846e-04 DD step 72899999 load imb.: force 25.6% Step Time Lambda 72900000 1458000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20372e+03 1.20703e+04 1.91052e+01 5.67513e+01 -8.90297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49170e+04 -1.51316e+04 -1.23728e+05 3.05178e+04 -9.32107e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 2.51880e+00 1.99654e-04 DD step 72904999 load imb.: force 21.9% Step Time Lambda 72905000 1458100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09188e+03 1.18369e+04 1.66406e+01 6.04618e+01 -8.90976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37183e+04 -1.49960e+04 -1.22806e+05 3.06413e+04 -9.21646e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 -7.37491e+01 1.94753e-04 DD step 72909999 load imb.: force 22.9% Step Time Lambda 72910000 1458200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19814e+03 1.20941e+04 1.12010e+01 7.17654e+01 -8.93463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43298e+04 -1.51315e+04 -1.23432e+05 3.05732e+04 -9.28591e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 3.68001e+01 2.03285e-04 DD step 72914999 load imb.: force 23.5% Step Time Lambda 72915000 1458300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13940e+03 1.18471e+04 8.01675e+00 6.22479e+01 -8.95987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35392e+04 -1.49972e+04 -1.23078e+05 3.08863e+04 -9.21921e+04 Temperature Pressure (bar) Constr. rmsd 3.02503e+02 -7.03330e+01 2.03441e-04 DD step 72919999 load imb.: force 22.3% Step Time Lambda 72920000 1458400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14685e+03 1.18357e+04 8.48116e+00 7.74118e+01 -8.89842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35505e+04 -1.49390e+04 -1.22405e+05 3.06939e+04 -9.17114e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 -3.71152e+01 1.86956e-04 DD step 72924999 load imb.: force 22.1% Step Time Lambda 72925000 1458500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10533e+03 1.18393e+04 2.87831e+01 5.87147e+01 -8.93045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32515e+04 -1.50316e+04 -1.22555e+05 3.06512e+04 -9.19043e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 7.89156e+01 2.05321e-04 DD step 72929999 load imb.: force 27.7% Step Time Lambda 72930000 1458600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05721e+03 1.20257e+04 2.12614e+01 7.65787e+01 -8.85641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45903e+04 -1.52497e+04 -1.23223e+05 3.08495e+04 -9.23738e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 8.01190e+01 2.03115e-04 DD step 72934999 load imb.: force 35.6% Step Time Lambda 72935000 1458700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05881e+03 1.17663e+04 1.55281e+01 5.06737e+01 -8.86062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41782e+04 -1.50941e+04 -1.22987e+05 3.09027e+04 -9.20844e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 -1.98836e+01 1.95480e-04 DD step 72939999 load imb.: force 26.2% Step Time Lambda 72940000 1458800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02928e+03 1.19088e+04 1.50694e+01 6.20536e+01 -8.93591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36960e+04 -1.51418e+04 -1.23182e+05 3.09048e+04 -9.22769e+04 Temperature Pressure (bar) Constr. rmsd 3.02685e+02 -3.62484e+01 1.94127e-04 DD step 72944999 load imb.: force 22.8% Step Time Lambda 72945000 1458900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99172e+03 1.17849e+04 2.02184e+01 6.20805e+01 -8.89617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38612e+04 -1.48106e+04 -1.22775e+05 3.05109e+04 -9.22636e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 5.02706e+01 1.83930e-04 DD step 72949999 load imb.: force 20.1% Step Time Lambda 72950000 1459000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08369e+03 1.18743e+04 7.55882e+00 8.14492e+01 -8.92568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40138e+04 -1.50956e+04 -1.23319e+05 3.08789e+04 -9.24404e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 -1.94405e+01 2.01621e-04 DD step 72954999 load imb.: force 22.3% Step Time Lambda 72955000 1459100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05952e+03 1.19029e+04 1.13043e+01 6.09914e+01 -8.92216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.51350e+04 -1.23169e+05 3.00457e+04 -9.31233e+04 Temperature Pressure (bar) Constr. rmsd 2.94271e+02 1.19359e+01 2.04031e-04 DD step 72959999 load imb.: force 27.2% Step Time Lambda 72960000 1459200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95330e+03 1.18614e+04 2.53410e+01 5.66024e+01 -8.92869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41370e+04 -1.48511e+04 -1.23378e+05 3.06746e+04 -9.27037e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 1.44734e+01 1.83895e-04 DD step 72964999 load imb.: force 21.5% Step Time Lambda 72965000 1459300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08763e+03 1.20621e+04 1.48710e+01 6.41704e+01 -8.95872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38537e+04 -1.50341e+04 -1.23246e+05 3.05487e+04 -9.26974e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 3.13167e+01 1.92036e-04 DD step 72969999 load imb.: force 28.9% Step Time Lambda 72970000 1459400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04424e+03 1.17565e+04 1.13428e+01 5.84568e+01 -8.89458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37301e+04 -1.49069e+04 -1.22712e+05 3.02985e+04 -9.24138e+04 Temperature Pressure (bar) Constr. rmsd 2.96747e+02 -1.24329e+01 1.88375e-04 DD step 72974999 load imb.: force 25.7% Step Time Lambda 72975000 1459500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04700e+03 1.18599e+04 9.80367e+00 8.83364e+01 -8.91351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41224e+04 -1.50624e+04 -1.23315e+05 3.05514e+04 -9.27635e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 -3.57183e+01 1.93532e-04 DD step 72979999 load imb.: force 25.5% Step Time Lambda 72980000 1459600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11211e+03 1.20652e+04 9.92474e+00 5.75021e+01 -8.98074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.52270e+04 -1.23529e+05 3.06220e+04 -9.29066e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 -6.03129e+01 2.02936e-04 DD step 72984999 load imb.: force 26.0% Step Time Lambda 72985000 1459700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09129e+03 1.18852e+04 9.93413e+00 6.37202e+01 -8.96542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40207e+04 -1.51138e+04 -1.23739e+05 3.08515e+04 -9.28871e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 4.37512e+00 2.15486e-04 DD step 72989999 load imb.: force 25.0% Step Time Lambda 72990000 1459800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19233e+03 1.19910e+04 1.57206e+01 6.05112e+01 -8.89926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36869e+04 -1.50851e+04 -1.22505e+05 3.07101e+04 -9.17950e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 -3.62646e+01 1.97044e-04 DD step 72994999 load imb.: force 23.8% Step Time Lambda 72995000 1459900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09044e+03 1.18395e+04 2.07346e+01 6.79141e+01 -8.88769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41100e+04 -1.50909e+04 -1.23059e+05 3.04350e+04 -9.26241e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -9.02099e+01 2.09014e-04 DD step 72999999 load imb.: force 25.6% Step Time Lambda 73000000 1460000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03254e+03 1.19220e+04 2.88353e+01 6.06443e+01 -8.87746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38613e+04 -1.49693e+04 -1.22561e+05 3.02993e+04 -9.22620e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 -4.74428e+01 1.96317e-04 DD step 73004999 load imb.: force 21.7% Step Time Lambda 73005000 1460100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88598e+03 1.19223e+04 1.94351e+01 5.73948e+01 -8.87938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41614e+04 -1.48844e+04 -1.22954e+05 3.07501e+04 -9.22044e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 7.15958e+01 1.93581e-04 DD step 73009999 load imb.: force 22.9% Step Time Lambda 73010000 1460200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08456e+03 1.20199e+04 2.37127e+01 5.57489e+01 -8.91299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39672e+04 -1.50658e+04 -1.22979e+05 3.05006e+04 -9.24784e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 3.96317e+01 1.97348e-04 DD step 73014999 load imb.: force 28.9% Step Time Lambda 73015000 1460300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00658e+03 1.21999e+04 1.44683e+01 5.04309e+01 -8.89518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37497e+04 -1.49839e+04 -1.22414e+05 3.09086e+04 -9.15055e+04 Temperature Pressure (bar) Constr. rmsd 3.02722e+02 2.01906e+01 2.02221e-04 DD step 73019999 load imb.: force 28.0% Step Time Lambda 73020000 1460400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85747e+03 1.18423e+04 1.53778e+01 5.35736e+01 -8.87435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42073e+04 -1.48991e+04 -1.23081e+05 3.03640e+04 -9.27171e+04 Temperature Pressure (bar) Constr. rmsd 2.97388e+02 -3.51960e+01 1.98566e-04 DD step 73024999 load imb.: force 22.7% Step Time Lambda 73025000 1460500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97966e+03 1.20171e+04 1.37804e+01 4.61304e+01 -8.90094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40338e+04 -1.50878e+04 -1.23074e+05 2.95588e+04 -9.35155e+04 Temperature Pressure (bar) Constr. rmsd 2.89502e+02 -9.30161e+01 1.95203e-04 DD step 73029999 load imb.: force 28.7% Step Time Lambda 73030000 1460600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99472e+03 1.18506e+04 1.54647e+01 4.51171e+01 -8.89400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40889e+04 -1.50607e+04 -1.23184e+05 3.07503e+04 -9.24334e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 9.98457e+01 1.98875e-04 DD step 73034999 load imb.: force 28.5% Step Time Lambda 73035000 1460700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28577e+03 1.18687e+04 2.25542e+01 6.64634e+01 -8.93337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40356e+04 -1.51166e+04 -1.23242e+05 3.06789e+04 -9.25636e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 3.45864e-01 1.95499e-04 DD step 73039999 load imb.: force 25.9% Step Time Lambda 73040000 1460800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03735e+03 1.21427e+04 2.44424e+01 4.31986e+01 -8.90555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47448e+04 -1.50348e+04 -1.23587e+05 3.03589e+04 -9.32284e+04 Temperature Pressure (bar) Constr. rmsd 2.97338e+02 6.93622e+01 1.89600e-04 DD step 73044999 load imb.: force 21.2% Step Time Lambda 73045000 1460900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18783e+03 1.20384e+04 9.22874e+00 6.45578e+01 -8.89914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33856e+04 -1.50706e+04 -1.22148e+05 3.07210e+04 -9.14266e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 -2.55891e+01 1.97415e-04 DD step 73049999 load imb.: force 20.3% Step Time Lambda 73050000 1461000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86464e+03 1.19166e+04 3.81788e+01 3.58952e+01 -8.97915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38232e+04 -1.50494e+04 -1.23809e+05 3.02953e+04 -9.35135e+04 Temperature Pressure (bar) Constr. rmsd 2.96715e+02 -8.94566e+01 1.86628e-04 DD step 73054999 load imb.: force 25.4% Step Time Lambda 73055000 1461100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05781e+03 1.19694e+04 1.74469e+01 7.43570e+01 -8.98238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38100e+04 -1.50523e+04 -1.23567e+05 3.06012e+04 -9.29660e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 4.91984e+00 1.99368e-04 DD step 73059999 load imb.: force 24.2% Step Time Lambda 73060000 1461200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02268e+03 1.18301e+04 2.26289e+01 4.61446e+01 -8.90196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40604e+04 -1.50678e+04 -1.23226e+05 3.09413e+04 -9.22850e+04 Temperature Pressure (bar) Constr. rmsd 3.03042e+02 3.36298e+01 1.93744e-04 DD step 73064999 load imb.: force 23.4% Step Time Lambda 73065000 1461300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27051e+03 1.20398e+04 1.32022e+01 4.67009e+01 -8.85511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45922e+04 -1.51384e+04 -1.22911e+05 3.07960e+04 -9.21154e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 6.11360e+01 1.99814e-04 DD step 73069999 load imb.: force 31.7% Step Time Lambda 73070000 1461400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18255e+03 1.19325e+04 8.74274e+00 3.97459e+01 -9.05389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32348e+04 -1.50068e+04 -1.23617e+05 3.09267e+04 -9.26902e+04 Temperature Pressure (bar) Constr. rmsd 3.02900e+02 -1.43008e+02 2.04897e-04 DD step 73074999 load imb.: force 31.3% Step Time Lambda 73075000 1461500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07374e+03 1.21133e+04 1.49569e+01 8.78249e+01 -8.93744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41417e+04 -1.50355e+04 -1.23262e+05 3.01246e+04 -9.31371e+04 Temperature Pressure (bar) Constr. rmsd 2.95043e+02 -4.78720e+01 1.93236e-04 DD step 73079999 load imb.: force 20.9% Step Time Lambda 73080000 1461600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00519e+03 1.18557e+04 1.72168e+01 5.37007e+01 -8.91739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36828e+04 -1.49984e+04 -1.22923e+05 3.06153e+04 -9.23081e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 1.69996e+01 1.86175e-04 DD step 73084999 load imb.: force 29.8% Step Time Lambda 73085000 1461700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02045e+03 1.17320e+04 4.17705e+01 6.42760e+01 -8.94855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38341e+04 -1.49479e+04 -1.23409e+05 3.09639e+04 -9.24451e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 -1.96624e+01 2.04103e-04 DD step 73089999 load imb.: force 21.4% Step Time Lambda 73090000 1461800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13506e+03 1.20211e+04 1.61752e+01 6.35674e+01 -9.00580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41118e+04 -1.52110e+04 -1.24145e+05 3.02133e+04 -9.39316e+04 Temperature Pressure (bar) Constr. rmsd 2.95912e+02 -7.13217e+01 1.98162e-04 DD step 73094999 load imb.: force 28.6% Step Time Lambda 73095000 1461900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20434e+03 1.17013e+04 5.78835e+00 7.67085e+01 -8.95867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38132e+04 -1.50095e+04 -1.23421e+05 3.09075e+04 -9.25139e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 -6.21845e+01 2.01933e-04 DD step 73099999 load imb.: force 23.7% Step Time Lambda 73100000 1462000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96657e+03 1.20364e+04 2.16413e+01 6.58821e+01 -8.93382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47107e+04 -1.52065e+04 -1.24165e+05 3.11207e+04 -9.30442e+04 Temperature Pressure (bar) Constr. rmsd 3.04800e+02 -6.12609e+01 2.13137e-04 DD step 73104999 load imb.: force 27.2% Step Time Lambda 73105000 1462100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01827e+03 1.19397e+04 2.09559e+01 7.77355e+01 -8.93365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41646e+04 -1.50321e+04 -1.23476e+05 3.05745e+04 -9.29019e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 1.04375e+02 1.91251e-04 DD step 73109999 load imb.: force 25.9% Step Time Lambda 73110000 1462200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21433e+03 1.21686e+04 2.02043e+01 4.34511e+01 -8.92284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38367e+04 -1.52607e+04 -1.22879e+05 3.04970e+04 -9.23822e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 -5.03808e+01 1.97953e-04 DD step 73114999 load imb.: force 25.2% Step Time Lambda 73115000 1462300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10611e+03 1.20263e+04 1.58100e+01 6.42930e+01 -8.93582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40408e+04 -1.51254e+04 -1.23312e+05 3.09113e+04 -9.24007e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 -1.57325e+01 1.94301e-04 DD step 73119999 load imb.: force 31.9% Step Time Lambda 73120000 1462400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36483e+03 1.19113e+04 2.27750e+01 4.92549e+01 -8.88917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47285e+04 -1.51709e+04 -1.23443e+05 3.03676e+04 -9.30754e+04 Temperature Pressure (bar) Constr. rmsd 2.97424e+02 6.38478e+00 1.95992e-04 DD step 73124999 load imb.: force 22.2% Step Time Lambda 73125000 1462500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03902e+03 1.17982e+04 2.08279e+01 4.91017e+01 -8.95159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38321e+04 -1.49784e+04 -1.23419e+05 3.05877e+04 -9.28314e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 3.00699e+00 1.86591e-04 DD step 73129999 load imb.: force 25.3% Step Time Lambda 73130000 1462600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09992e+03 1.18624e+04 1.73645e+01 5.68936e+01 -8.89391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41888e+04 -1.50583e+04 -1.23150e+05 3.05776e+04 -9.25720e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 -3.01344e+01 1.94083e-04 DD step 73134999 load imb.: force 30.6% Step Time Lambda 73135000 1462700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01402e+03 1.22624e+04 2.23545e+01 5.48407e+01 -8.95974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.51856e+04 -1.23860e+05 3.11336e+04 -9.27263e+04 Temperature Pressure (bar) Constr. rmsd 3.04926e+02 2.10431e+01 2.00934e-04 DD step 73139999 load imb.: force 20.5% Step Time Lambda 73140000 1462800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98249e+03 1.20442e+04 3.31868e+01 4.53301e+01 -8.93841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.50488e+04 -1.24178e+05 3.05763e+04 -9.36020e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 5.20119e+01 1.94618e-04 Writing checkpoint, step 73141650 at Thu Apr 2 21:07:57 2015 DD step 73144999 load imb.: force 24.1% Step Time Lambda 73145000 1462900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15718e+03 1.18840e+04 1.71651e+01 8.14187e+01 -8.89094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39537e+04 -1.50514e+04 -1.22775e+05 3.06765e+04 -9.20982e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 2.62821e+01 1.86689e-04 DD step 73149999 load imb.: force 21.3% Step Time Lambda 73150000 1463000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16228e+03 1.18726e+04 1.95189e+01 4.57774e+01 -8.89884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36277e+04 -1.49695e+04 -1.22485e+05 3.02747e+04 -9.22108e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 1.09425e+02 1.89519e-04 DD step 73154999 load imb.: force 25.6% Step Time Lambda 73155000 1463100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09343e+03 1.19178e+04 2.02503e+01 5.30153e+01 -8.91671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47506e+04 -1.51545e+04 -1.23988e+05 3.08413e+04 -9.31464e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 1.39969e+02 2.02384e-04 DD step 73159999 load imb.: force 28.1% Step Time Lambda 73160000 1463200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88388e+03 1.17106e+04 1.65344e+01 4.09793e+01 -8.84809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39620e+04 -1.49814e+04 -1.22772e+05 3.11159e+04 -9.16565e+04 Temperature Pressure (bar) Constr. rmsd 3.04752e+02 3.08937e+01 1.89169e-04 DD step 73164999 load imb.: force 25.1% Step Time Lambda 73165000 1463300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11327e+03 1.18900e+04 2.59745e+01 6.83090e+01 -8.98588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42955e+04 -1.50624e+04 -1.24119e+05 3.03446e+04 -9.37746e+04 Temperature Pressure (bar) Constr. rmsd 2.97198e+02 5.19357e+01 1.98532e-04 DD step 73169999 load imb.: force 24.1% Step Time Lambda 73170000 1463400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24381e+03 1.20374e+04 3.94680e+01 5.10724e+01 -8.93920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36933e+04 -1.51200e+04 -1.22834e+05 3.09025e+04 -9.19311e+04 Temperature Pressure (bar) Constr. rmsd 3.02663e+02 -7.34932e+01 1.94454e-04 DD step 73174999 load imb.: force 21.0% Step Time Lambda 73175000 1463500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05119e+03 1.19405e+04 2.35558e+01 5.78647e+01 -8.99384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41465e+04 -1.50106e+04 -1.24022e+05 3.05057e+04 -9.35167e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 3.17900e+01 1.94694e-04 DD step 73179999 load imb.: force 26.9% Step Time Lambda 73180000 1463600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97246e+03 1.18005e+04 2.52667e+01 7.37977e+01 -8.91697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36675e+04 -1.50739e+04 -1.23039e+05 3.04643e+04 -9.25749e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 -9.88200e+00 1.96042e-04 DD step 73184999 load imb.: force 30.4% Step Time Lambda 73185000 1463700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86120e+03 1.19172e+04 2.07104e+01 5.35347e+01 -8.91939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36040e+04 -1.49406e+04 -1.22886e+05 3.03368e+04 -9.25491e+04 Temperature Pressure (bar) Constr. rmsd 2.97122e+02 -2.77529e+01 1.94649e-04 DD step 73189999 load imb.: force 25.3% Step Time Lambda 73190000 1463800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99398e+03 1.18491e+04 9.30980e+00 6.05743e+01 -8.96607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32039e+04 -1.49512e+04 -1.22903e+05 3.04817e+04 -9.24210e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 -1.02421e+01 1.86513e-04 DD step 73194999 load imb.: force 23.1% Step Time Lambda 73195000 1463900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09460e+03 1.17918e+04 2.36124e+01 6.55229e+01 -8.90532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35443e+04 -1.49714e+04 -1.22593e+05 3.08201e+04 -9.17734e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 5.40468e+01 2.06378e-04 DD step 73199999 load imb.: force 22.9% Step Time Lambda 73200000 1464000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95671e+03 1.16821e+04 1.17807e+01 6.55852e+01 -8.90585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34547e+04 -1.49082e+04 -1.22705e+05 3.07663e+04 -9.19388e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 -1.20596e+01 1.87411e-04 DD step 73204999 load imb.: force 19.3% Step Time Lambda 73205000 1464100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02091e+03 1.19293e+04 1.58796e+01 5.41296e+01 -8.88207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40438e+04 -1.49715e+04 -1.22816e+05 3.03634e+04 -9.24525e+04 Temperature Pressure (bar) Constr. rmsd 2.97382e+02 9.11714e+01 1.91937e-04 DD step 73209999 load imb.: force 24.4% Step Time Lambda 73210000 1464200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08636e+03 1.18423e+04 9.71091e+00 5.00782e+01 -8.97220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39949e+04 -1.48940e+04 -1.23622e+05 3.03455e+04 -9.32769e+04 Temperature Pressure (bar) Constr. rmsd 2.97207e+02 -1.13608e+00 2.02163e-04 DD step 73214999 load imb.: force 27.6% Step Time Lambda 73215000 1464300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87810e+03 1.19343e+04 1.94601e+01 7.05645e+01 -8.98581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37876e+04 -1.49844e+04 -1.23728e+05 3.08611e+04 -9.28665e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 3.39487e+00 1.91885e-04 DD step 73219999 load imb.: force 26.2% Step Time Lambda 73220000 1464400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86903e+03 1.19775e+04 3.14958e+01 5.20342e+01 -8.97633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42865e+04 -1.50867e+04 -1.24206e+05 3.07223e+04 -9.34842e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -6.43903e+01 2.19225e-04 DD step 73224999 load imb.: force 26.8% Step Time Lambda 73225000 1464500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05852e+03 1.20179e+04 2.80780e+01 5.89788e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39042e+04 -1.50531e+04 -1.23077e+05 3.03199e+04 -9.27572e+04 Temperature Pressure (bar) Constr. rmsd 2.96957e+02 6.42665e+01 1.90520e-04 DD step 73229999 load imb.: force 22.6% Step Time Lambda 73230000 1464600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27544e+03 1.18776e+04 1.88228e+01 7.11318e+01 -8.99442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.50716e+04 -1.24049e+05 3.05268e+04 -9.35218e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 1.77375e+01 2.01513e-04 DD step 73234999 load imb.: force 22.3% Step Time Lambda 73235000 1464700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24060e+03 1.18279e+04 2.36217e+01 6.50815e+01 -8.90423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39167e+04 -1.50114e+04 -1.22813e+05 3.11081e+04 -9.17051e+04 Temperature Pressure (bar) Constr. rmsd 3.04676e+02 4.51246e+01 1.92816e-04 DD step 73239999 load imb.: force 26.4% Step Time Lambda 73240000 1464800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90795e+03 1.18100e+04 1.26756e+01 7.12845e+01 -8.92423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36713e+04 -1.49590e+04 -1.23071e+05 3.02531e+04 -9.28176e+04 Temperature Pressure (bar) Constr. rmsd 2.96302e+02 -8.68733e+01 1.91875e-04 DD step 73244999 load imb.: force 27.7% Step Time Lambda 73245000 1464900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13524e+03 1.20043e+04 1.48665e+01 4.26284e+01 -8.96055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41442e+04 -1.50793e+04 -1.23632e+05 3.02082e+04 -9.34238e+04 Temperature Pressure (bar) Constr. rmsd 2.95862e+02 -3.84685e+00 1.93625e-04 DD step 73249999 load imb.: force 22.0% Step Time Lambda 73250000 1465000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04723e+03 1.18671e+04 2.10855e+01 5.03922e+01 -8.93431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36487e+04 -1.49758e+04 -1.22982e+05 3.03965e+04 -9.25853e+04 Temperature Pressure (bar) Constr. rmsd 2.97707e+02 -2.12296e+01 2.02670e-04 DD step 73254999 load imb.: force 21.9% Step Time Lambda 73255000 1465100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02198e+03 1.19211e+04 7.79123e+00 5.54567e+01 -8.90167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38496e+04 -1.49188e+04 -1.22779e+05 3.06507e+04 -9.21280e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 2.86433e+01 2.05988e-04 DD step 73259999 load imb.: force 23.3% Step Time Lambda 73260000 1465200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05663e+03 1.19645e+04 1.65959e+01 5.11169e+01 -8.93377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39280e+04 -1.51345e+04 -1.23311e+05 3.06594e+04 -9.26520e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 -4.03204e+00 2.00562e-04 DD step 73264999 load imb.: force 22.0% Step Time Lambda 73265000 1465300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95985e+03 1.20240e+04 1.31228e+01 6.26505e+01 -8.91397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44517e+04 -1.51234e+04 -1.23655e+05 3.08825e+04 -9.27725e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 8.74443e+01 2.15180e-04 DD step 73269999 load imb.: force 26.3% Step Time Lambda 73270000 1465400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20911e+03 1.19639e+04 2.02185e+01 7.09043e+01 -8.89915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43878e+04 -1.51210e+04 -1.23236e+05 3.04156e+04 -9.28205e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 4.78401e+01 1.97382e-04 DD step 73274999 load imb.: force 24.4% Step Time Lambda 73275000 1465500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07675e+03 1.17475e+04 1.08513e+01 7.04999e+01 -8.98955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36138e+04 -1.47882e+04 -1.23392e+05 3.10743e+04 -9.23175e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 -7.13920e+01 1.94992e-04 DD step 73279999 load imb.: force 29.8% Step Time Lambda 73280000 1465600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98409e+03 1.19214e+04 1.89078e+01 6.27390e+01 -8.91517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41427e+04 -1.51049e+04 -1.23412e+05 3.07943e+04 -9.26178e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 3.62530e+01 1.97825e-04 DD step 73284999 load imb.: force 23.1% Step Time Lambda 73285000 1465700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12642e+03 1.18977e+04 1.32279e+01 5.78890e+01 -8.92195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37019e+04 -1.50092e+04 -1.22835e+05 3.10777e+04 -9.17576e+04 Temperature Pressure (bar) Constr. rmsd 3.04379e+02 -1.53770e+01 2.07714e-04 DD step 73289999 load imb.: force 29.6% Step Time Lambda 73290000 1465800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96060e+03 1.19752e+04 4.68930e+01 5.07255e+01 -8.89647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42712e+04 -1.50193e+04 -1.23222e+05 3.07001e+04 -9.25217e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 9.01321e+01 1.95253e-04 DD step 73294999 load imb.: force 23.8% Step Time Lambda 73295000 1465900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02906e+03 1.18863e+04 1.15108e+01 5.71722e+01 -8.91351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40754e+04 -1.50925e+04 -1.23319e+05 3.06776e+04 -9.26413e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -4.40283e+00 1.98605e-04 DD step 73299999 load imb.: force 24.8% Step Time Lambda 73300000 1466000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93638e+03 1.18325e+04 1.69308e+01 5.96548e+01 -8.89878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37325e+04 -1.50807e+04 -1.22955e+05 3.14292e+04 -9.15262e+04 Temperature Pressure (bar) Constr. rmsd 3.07821e+02 1.33332e+02 2.04840e-04 DD step 73304999 load imb.: force 28.9% Step Time Lambda 73305000 1466100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95062e+03 1.18138e+04 1.61520e+01 7.50440e+01 -8.97184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36305e+04 -1.48538e+04 -1.23347e+05 3.05372e+04 -9.28100e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 2.60154e+00 1.91775e-04 DD step 73309999 load imb.: force 26.2% Step Time Lambda 73310000 1466200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81856e+03 1.18350e+04 1.46892e+01 5.17795e+01 -8.96345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37740e+04 -1.49586e+04 -1.23647e+05 3.08153e+04 -9.28318e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 3.92098e+01 1.91361e-04 DD step 73314999 load imb.: force 23.5% Step Time Lambda 73315000 1466300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81648e+03 1.20037e+04 1.40658e+01 6.86742e+01 -8.90678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41298e+04 -1.49678e+04 -1.23262e+05 2.99743e+04 -9.32882e+04 Temperature Pressure (bar) Constr. rmsd 2.93571e+02 -2.77779e+01 1.84291e-04 DD step 73319999 load imb.: force 26.0% Step Time Lambda 73320000 1466400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01707e+03 1.19621e+04 2.01019e+01 5.51868e+01 -8.93339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42135e+04 -1.51308e+04 -1.23624e+05 3.07213e+04 -9.29024e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -4.12822e+01 1.98777e-04 DD step 73324999 load imb.: force 23.7% Step Time Lambda 73325000 1466500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29924e+03 1.18638e+04 2.17228e+01 7.37135e+01 -8.90467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42876e+04 -1.49704e+04 -1.23046e+05 3.04461e+04 -9.26001e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 2.96992e+01 1.95213e-04 DD step 73329999 load imb.: force 29.0% Step Time Lambda 73330000 1466600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03908e+03 1.19098e+04 1.02935e+01 4.93075e+01 -8.94396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40808e+04 -1.49756e+04 -1.23487e+05 3.05510e+04 -9.29365e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 2.82941e-01 2.01827e-04 DD step 73334999 load imb.: force 25.3% Step Time Lambda 73335000 1466700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15270e+03 1.16724e+04 1.95546e+01 8.19120e+01 -8.91690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39534e+04 -1.49088e+04 -1.23105e+05 3.05687e+04 -9.25358e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -7.71139e+01 1.93705e-04 DD step 73339999 load imb.: force 22.6% Step Time Lambda 73340000 1466800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22968e+03 1.19895e+04 2.48823e+01 7.17050e+01 -8.90609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39709e+04 -1.52130e+04 -1.22929e+05 3.09166e+04 -9.20124e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 3.21168e+01 2.02809e-04 DD step 73344999 load imb.: force 27.8% Step Time Lambda 73345000 1466900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04197e+03 1.20277e+04 1.62025e+01 4.90453e+01 -8.96103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42202e+04 -1.51562e+04 -1.23852e+05 3.09800e+04 -9.28719e+04 Temperature Pressure (bar) Constr. rmsd 3.03422e+02 -1.14151e+01 1.96959e-04 DD step 73349999 load imb.: force 26.2% Step Time Lambda 73350000 1467000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19596e+03 1.18250e+04 1.99810e+01 5.18937e+01 -8.95498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33552e+04 -1.50780e+04 -1.22890e+05 3.03940e+04 -9.24961e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 -2.23431e+01 1.89606e-04 DD step 73354999 load imb.: force 27.0% Step Time Lambda 73355000 1467100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06621e+03 1.19822e+04 2.48425e+01 7.36655e+01 -8.90957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39788e+04 -1.50914e+04 -1.23019e+05 3.07860e+04 -9.22330e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 1.08356e+01 1.93672e-04 DD step 73359999 load imb.: force 24.1% Step Time Lambda 73360000 1467200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97548e+03 1.19675e+04 1.52137e+01 5.38376e+01 -8.92827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.50082e+04 -1.23635e+05 3.05283e+04 -9.31068e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 4.58352e+01 1.95608e-04 DD step 73364999 load imb.: force 28.8% Step Time Lambda 73365000 1467300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18456e+03 1.19643e+04 1.85986e+01 7.93442e+01 -8.98679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42934e+04 -1.50647e+04 -1.23979e+05 3.05200e+04 -9.34593e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -3.67265e+01 1.95127e-04 DD step 73369999 load imb.: force 24.2% Step Time Lambda 73370000 1467400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92666e+03 1.20970e+04 1.64107e+01 6.45448e+01 -8.99357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45083e+04 -1.50767e+04 -1.24416e+05 3.08288e+04 -9.35872e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 2.22059e+01 2.04831e-04 DD step 73374999 load imb.: force 20.1% Step Time Lambda 73375000 1467500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38109e+03 1.20091e+04 1.44211e+01 6.27408e+01 -8.94324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34643e+04 -1.50291e+04 -1.22458e+05 3.07620e+04 -9.16964e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 3.02086e+01 1.90599e-04 DD step 73379999 load imb.: force 25.8% Step Time Lambda 73380000 1467600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98075e+03 1.19854e+04 2.22484e+01 6.74322e+01 -8.98229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34572e+04 -1.50383e+04 -1.23263e+05 3.07681e+04 -9.24945e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 -3.75608e+01 1.99982e-04 DD step 73384999 load imb.: force 20.0% Step Time Lambda 73385000 1467700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04307e+03 1.19115e+04 1.63467e+01 7.76103e+01 -8.94669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42647e+04 -1.50319e+04 -1.23715e+05 3.07711e+04 -9.29438e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 -6.51180e+00 1.90653e-04 DD step 73389999 load imb.: force 22.1% Step Time Lambda 73390000 1467800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15398e+03 1.17728e+04 2.20426e+01 4.86531e+01 -8.94418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37600e+04 -1.51456e+04 -1.23350e+05 3.04410e+04 -9.29090e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 6.97703e+01 2.13253e-04 DD step 73394999 load imb.: force 28.0% Step Time Lambda 73395000 1467900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01886e+03 1.18121e+04 1.82641e+01 3.79429e+01 -8.92179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35478e+04 -1.50214e+04 -1.22900e+05 3.04564e+04 -9.24434e+04 Temperature Pressure (bar) Constr. rmsd 2.98293e+02 4.03000e+01 1.96153e-04 DD step 73399999 load imb.: force 20.5% Step Time Lambda 73400000 1468000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96539e+03 1.17432e+04 2.52353e+01 5.70253e+01 -8.91709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33709e+04 -1.49988e+04 -1.22750e+05 3.05976e+04 -9.21522e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 -1.08766e+01 1.91540e-04 DD step 73404999 load imb.: force 23.7% Step Time Lambda 73405000 1468100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04715e+03 1.19306e+04 3.72220e+01 5.69301e+01 -8.93100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42495e+04 -1.52144e+04 -1.23702e+05 3.02030e+04 -9.34991e+04 Temperature Pressure (bar) Constr. rmsd 2.95811e+02 -5.85853e+01 1.86266e-04 DD step 73409999 load imb.: force 22.1% Step Time Lambda 73410000 1468200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10988e+03 1.17278e+04 2.02518e+01 5.56739e+01 -8.97038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34869e+04 -1.49250e+04 -1.23202e+05 3.11434e+04 -9.20587e+04 Temperature Pressure (bar) Constr. rmsd 3.05022e+02 -2.33679e+01 2.10913e-04 DD step 73414999 load imb.: force 19.9% Step Time Lambda 73415000 1468300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15009e+03 1.18399e+04 7.31315e+00 7.11099e+01 -8.91083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39449e+04 -1.50235e+04 -1.23008e+05 3.08280e+04 -9.21803e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 -1.39668e+01 1.87335e-04 DD step 73419999 load imb.: force 24.6% Step Time Lambda 73420000 1468400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24014e+03 1.19945e+04 2.27605e+01 6.15618e+01 -8.93871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40631e+04 -1.49944e+04 -1.23126e+05 3.05849e+04 -9.25408e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 -6.25440e+01 1.86749e-04 DD step 73424999 load imb.: force 24.0% Step Time Lambda 73425000 1468500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99892e+03 1.17385e+04 1.10049e+01 4.70175e+01 -8.87818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38370e+04 -1.49632e+04 -1.22787e+05 3.02261e+04 -9.25605e+04 Temperature Pressure (bar) Constr. rmsd 2.96038e+02 6.86353e+00 1.96462e-04 DD step 73429999 load imb.: force 26.1% Step Time Lambda 73430000 1468600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00308e+03 1.20700e+04 9.45848e+00 5.50254e+01 -8.93261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40891e+04 -1.51021e+04 -1.23380e+05 3.03313e+04 -9.30484e+04 Temperature Pressure (bar) Constr. rmsd 2.97068e+02 -5.57706e+01 1.91568e-04 DD step 73434999 load imb.: force 23.3% Step Time Lambda 73435000 1468700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06506e+03 1.18558e+04 1.95071e+01 6.50975e+01 -8.94646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40509e+04 -1.49108e+04 -1.23421e+05 3.05942e+04 -9.28266e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 2.68688e+01 1.92396e-04 DD step 73439999 load imb.: force 24.6% Step Time Lambda 73440000 1468800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03797e+03 1.20115e+04 1.49916e+01 5.19989e+01 -8.92664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40669e+04 -1.50627e+04 -1.23280e+05 3.10050e+04 -9.22745e+04 Temperature Pressure (bar) Constr. rmsd 3.03666e+02 1.35487e+02 1.99829e-04 DD step 73444999 load imb.: force 22.1% Step Time Lambda 73445000 1468900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04286e+03 1.20530e+04 1.95111e+01 5.11439e+01 -8.89136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44436e+04 -1.51591e+04 -1.23350e+05 3.03196e+04 -9.30302e+04 Temperature Pressure (bar) Constr. rmsd 2.96954e+02 -8.08754e+00 1.92332e-04 DD step 73449999 load imb.: force 23.8% Step Time Lambda 73450000 1469000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09512e+03 1.19058e+04 2.38323e+01 6.30271e+01 -8.95552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34060e+04 -1.49524e+04 -1.22826e+05 3.02499e+04 -9.25760e+04 Temperature Pressure (bar) Constr. rmsd 2.96270e+02 1.70648e+00 1.92086e-04 DD step 73454999 load imb.: force 26.9% Step Time Lambda 73455000 1469100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81118e+03 1.18405e+04 2.94868e+01 6.21267e+01 -8.89474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39030e+04 -1.49864e+04 -1.23094e+05 3.05680e+04 -9.25256e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 -2.45386e+01 1.90573e-04 DD step 73459999 load imb.: force 23.3% Step Time Lambda 73460000 1469200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20818e+03 1.17074e+04 1.20332e+01 4.16202e+01 -8.91295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37880e+04 -1.49859e+04 -1.22934e+05 3.09491e+04 -9.19851e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 1.23242e+02 2.02073e-04 DD step 73464999 load imb.: force 32.1% Step Time Lambda 73465000 1469300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14070e+03 1.19407e+04 1.75175e+01 5.27859e+01 -8.98229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37373e+04 -1.49741e+04 -1.23383e+05 3.05741e+04 -9.28085e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 -3.47180e+00 1.89442e-04 DD step 73469999 load imb.: force 24.4% Step Time Lambda 73470000 1469400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16107e+03 1.16079e+04 6.68051e+00 4.21738e+01 -8.89967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35165e+04 -1.48671e+04 -1.22563e+05 3.07371e+04 -9.18254e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 -1.49133e+01 1.96801e-04 DD step 73474999 load imb.: force 21.3% Step Time Lambda 73475000 1469500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09905e+03 1.16786e+04 2.04221e+01 6.12975e+01 -8.99459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37337e+04 -1.51030e+04 -1.23923e+05 3.07116e+04 -9.32116e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 -1.49874e+01 1.92831e-04 DD step 73479999 load imb.: force 19.7% Step Time Lambda 73480000 1469600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84560e+03 1.19498e+04 1.27310e+01 6.54868e+01 -8.91532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39594e+04 -1.50031e+04 -1.23242e+05 3.09650e+04 -9.22771e+04 Temperature Pressure (bar) Constr. rmsd 3.03275e+02 -1.20820e+01 1.99435e-04 DD step 73484999 load imb.: force 24.0% Step Time Lambda 73485000 1469700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19010e+03 1.19581e+04 1.84568e+01 5.04009e+01 -8.95351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.51577e+04 -1.23476e+05 3.10865e+04 -9.23893e+04 Temperature Pressure (bar) Constr. rmsd 3.04465e+02 -2.02246e+01 2.08481e-04 DD step 73489999 load imb.: force 22.4% Step Time Lambda 73490000 1469800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10142e+03 1.19667e+04 1.65072e+01 4.80081e+01 -8.97351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38559e+04 -1.51723e+04 -1.23631e+05 3.04991e+04 -9.31315e+04 Temperature Pressure (bar) Constr. rmsd 2.98712e+02 4.19791e+00 1.98746e-04 DD step 73494999 load imb.: force 26.7% Step Time Lambda 73495000 1469900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86049e+03 1.17090e+04 2.97968e+01 6.69777e+01 -8.93707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42377e+04 -1.50753e+04 -1.24017e+05 3.04701e+04 -9.35473e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 -3.72631e+01 2.01345e-04 DD step 73499999 load imb.: force 24.6% Step Time Lambda 73500000 1470000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04847e+03 1.16180e+04 2.24648e+01 7.53229e+01 -8.89944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40500e+04 -1.50199e+04 -1.23300e+05 3.02795e+04 -9.30205e+04 Temperature Pressure (bar) Constr. rmsd 2.96561e+02 6.11920e+00 1.94175e-04 DD step 73504999 load imb.: force 25.2% Step Time Lambda 73505000 1470100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11040e+03 1.19078e+04 1.18319e+01 7.49759e+01 -8.94371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44580e+04 -1.50853e+04 -1.23875e+05 3.07480e+04 -9.31275e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 3.31815e+01 1.95030e-04 DD step 73509999 load imb.: force 26.7% Step Time Lambda 73510000 1470200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01788e+03 1.19288e+04 2.88562e+01 5.39292e+01 -8.92007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40053e+04 -1.50875e+04 -1.23264e+05 3.06948e+04 -9.25693e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 -1.27996e+02 1.96839e-04 DD step 73514999 load imb.: force 24.6% Step Time Lambda 73515000 1470300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04080e+03 1.18297e+04 1.00356e+01 5.43453e+01 -8.91893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43815e+04 -1.50386e+04 -1.23674e+05 3.05914e+04 -9.30830e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 -5.38449e+01 2.07478e-04 DD step 73519999 load imb.: force 23.3% Step Time Lambda 73520000 1470400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94775e+03 1.17703e+04 1.22450e+01 4.41733e+01 -8.93334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38838e+04 -1.50725e+04 -1.23515e+05 3.02187e+04 -9.32965e+04 Temperature Pressure (bar) Constr. rmsd 2.95965e+02 -3.45582e+01 1.90646e-04 DD step 73524999 load imb.: force 25.2% Step Time Lambda 73525000 1470500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11086e+03 1.18273e+04 6.93445e+00 6.50591e+01 -8.94519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40966e+04 -1.51124e+04 -1.23651e+05 3.03066e+04 -9.33442e+04 Temperature Pressure (bar) Constr. rmsd 2.96826e+02 -8.70295e+01 1.79592e-04 DD step 73529999 load imb.: force 24.2% Step Time Lambda 73530000 1470600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86258e+03 1.17925e+04 5.88486e+00 4.99192e+01 -8.94876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31283e+04 -1.49797e+04 -1.22885e+05 3.06220e+04 -9.22628e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -2.12037e+01 1.93762e-04 DD step 73534999 load imb.: force 23.0% Step Time Lambda 73535000 1470700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18770e+03 1.18739e+04 1.32679e+01 4.31560e+01 -8.92041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35228e+04 -1.50152e+04 -1.22624e+05 3.05745e+04 -9.20495e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 -1.59288e+02 2.00859e-04 DD step 73539999 load imb.: force 23.2% Step Time Lambda 73540000 1470800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10285e+03 1.18781e+04 1.27823e+01 6.81346e+01 -8.92368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40981e+04 -1.50967e+04 -1.23370e+05 3.09282e+04 -9.24416e+04 Temperature Pressure (bar) Constr. rmsd 3.02914e+02 4.08577e+01 1.99095e-04 DD step 73544999 load imb.: force 22.2% Step Time Lambda 73545000 1470900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10247e+03 1.19098e+04 1.66616e+01 7.33925e+01 -8.89877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43249e+04 -1.50173e+04 -1.23228e+05 3.04788e+04 -9.27487e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 2.92252e-01 1.97078e-04 DD step 73549999 load imb.: force 24.9% Step Time Lambda 73550000 1471000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11767e+03 1.17880e+04 1.65731e+01 5.63516e+01 -8.97039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43808e+04 -1.51527e+04 -1.24259e+05 3.07988e+04 -9.34600e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 2.77044e+01 2.00130e-04 DD step 73554999 load imb.: force 23.9% Step Time Lambda 73555000 1471100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11889e+03 1.17840e+04 1.47191e+01 6.05966e+01 -8.93218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39840e+04 -1.48808e+04 -1.23208e+05 3.10869e+04 -9.21214e+04 Temperature Pressure (bar) Constr. rmsd 3.04469e+02 5.99347e+01 2.06328e-04 DD step 73559999 load imb.: force 27.0% Step Time Lambda 73560000 1471200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13457e+03 1.17132e+04 1.91881e+01 6.19558e+01 -8.97976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38453e+04 -1.50486e+04 -1.23763e+05 3.08282e+04 -9.29344e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 9.84992e+01 1.88840e-04 DD step 73564999 load imb.: force 26.8% Step Time Lambda 73565000 1471300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99775e+03 1.15385e+04 1.67370e+01 5.42519e+01 -8.90090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31680e+04 -1.48680e+04 -1.22438e+05 3.09331e+04 -9.15046e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 7.35635e+00 1.93760e-04 DD step 73569999 load imb.: force 25.6% Step Time Lambda 73570000 1471400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06534e+03 1.20183e+04 1.68801e+01 5.87988e+01 -8.96523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39280e+04 -1.51251e+04 -1.23546e+05 3.08009e+04 -9.27452e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 -6.27690e+00 2.03889e-04 DD step 73574999 load imb.: force 20.8% Step Time Lambda 73575000 1471500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04072e+03 1.17430e+04 2.13290e+01 7.28908e+01 -8.93883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36839e+04 -1.50796e+04 -1.23274e+05 3.04893e+04 -9.27845e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 5.44291e+01 2.00078e-04 DD step 73579999 load imb.: force 22.2% Step Time Lambda 73580000 1471600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16271e+03 1.16247e+04 2.04672e+01 7.74524e+01 -9.00526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34436e+04 -1.48298e+04 -1.23441e+05 3.08007e+04 -9.26399e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 2.34103e+01 1.98217e-04 DD step 73584999 load imb.: force 31.9% Step Time Lambda 73585000 1471700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99869e+03 1.18631e+04 2.08142e+01 6.17168e+01 -8.97418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38092e+04 -1.50590e+04 -1.23666e+05 3.10888e+04 -9.25769e+04 Temperature Pressure (bar) Constr. rmsd 3.04487e+02 -2.95234e+00 1.95746e-04 DD step 73589999 load imb.: force 19.0% Step Time Lambda 73590000 1471800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17005e+03 1.18135e+04 3.38953e+01 5.13496e+01 -8.97269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38448e+04 -1.50782e+04 -1.23581e+05 3.03251e+04 -9.32561e+04 Temperature Pressure (bar) Constr. rmsd 2.97007e+02 3.42128e+01 1.92880e-04 DD step 73594999 load imb.: force 21.7% Step Time Lambda 73595000 1471900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89577e+03 1.20522e+04 1.21303e+01 5.70294e+01 -8.91691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42476e+04 -1.50592e+04 -1.23459e+05 3.10595e+04 -9.23993e+04 Temperature Pressure (bar) Constr. rmsd 3.04200e+02 -5.56519e+01 1.92714e-04 Writing checkpoint, step 73596345 at Thu Apr 2 21:22:57 2015 DD step 73599999 load imb.: force 26.1% Step Time Lambda 73600000 1472000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21031e+03 1.19414e+04 1.53152e+01 5.37592e+01 -8.91467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42431e+04 -1.51200e+04 -1.23289e+05 3.04847e+04 -9.28043e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 -6.39256e+00 1.86123e-04 DD step 73604999 load imb.: force 27.6% Step Time Lambda 73605000 1472100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79720e+03 1.19422e+04 1.45534e+01 6.75403e+01 -8.92785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43621e+04 -1.51205e+04 -1.23940e+05 3.06601e+04 -9.32795e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -3.11808e+01 1.98739e-04 DD step 73609999 load imb.: force 23.4% Step Time Lambda 73610000 1472200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04866e+03 1.18303e+04 2.25083e+01 6.40110e+01 -8.90953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47546e+04 -1.52185e+04 -1.24103e+05 3.04135e+04 -9.36895e+04 Temperature Pressure (bar) Constr. rmsd 2.97873e+02 3.25589e+01 1.91211e-04 DD step 73614999 load imb.: force 24.1% Step Time Lambda 73615000 1472300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99238e+03 1.17696e+04 1.43856e+01 5.47094e+01 -8.94299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38336e+04 -1.49142e+04 -1.23347e+05 3.03276e+04 -9.30191e+04 Temperature Pressure (bar) Constr. rmsd 2.97032e+02 1.41244e+01 1.92808e-04 DD step 73619999 load imb.: force 25.2% Step Time Lambda 73620000 1472400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11649e+03 1.18561e+04 1.50384e+01 8.88748e+01 -8.95969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39347e+04 -1.49669e+04 -1.23422e+05 3.03721e+04 -9.30500e+04 Temperature Pressure (bar) Constr. rmsd 2.97467e+02 -6.59708e+01 1.95212e-04 DD step 73624999 load imb.: force 26.9% Step Time Lambda 73625000 1472500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06686e+03 1.18447e+04 1.08444e+01 4.88593e+01 -8.96755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35397e+04 -1.49184e+04 -1.23162e+05 3.00272e+04 -9.31351e+04 Temperature Pressure (bar) Constr. rmsd 2.94090e+02 -2.39705e+00 1.84799e-04 DD step 73629999 load imb.: force 19.2% Step Time Lambda 73630000 1472600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92217e+03 1.20992e+04 1.56921e+01 6.34008e+01 -8.96045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45969e+04 -1.51417e+04 -1.24243e+05 3.07229e+04 -9.35198e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 1.35647e+01 1.99725e-04 DD step 73634999 load imb.: force 20.8% Step Time Lambda 73635000 1472700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98445e+03 1.19026e+04 1.75681e+01 6.38953e+01 -8.91429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43818e+04 -1.50686e+04 -1.23625e+05 3.09289e+04 -9.26960e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 6.22974e+01 1.97335e-04 DD step 73639999 load imb.: force 28.7% Step Time Lambda 73640000 1472800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97038e+03 1.18935e+04 1.85671e+01 7.98270e+01 -8.94941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38759e+04 -1.49761e+04 -1.23384e+05 3.05394e+04 -9.28445e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 2.12960e+01 1.92661e-04 DD step 73644999 load imb.: force 27.2% Step Time Lambda 73645000 1472900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09453e+03 1.17763e+04 1.53044e+01 6.00881e+01 -8.92028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39528e+04 -1.49378e+04 -1.23147e+05 3.07689e+04 -9.23783e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 -2.98029e+00 1.93716e-04 DD step 73649999 load imb.: force 21.6% Step Time Lambda 73650000 1473000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03497e+03 1.17954e+04 8.95532e+00 6.89168e+01 -8.95343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40091e+04 -1.49283e+04 -1.23564e+05 3.08034e+04 -9.27601e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 2.15687e+01 1.95810e-04 DD step 73654999 load imb.: force 28.5% Step Time Lambda 73655000 1473100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03784e+03 1.21465e+04 1.47252e+01 4.99919e+01 -8.93381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.50833e+04 -1.23121e+05 3.05415e+04 -9.25798e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -8.03419e+01 1.87443e-04 DD step 73659999 load imb.: force 23.5% Step Time Lambda 73660000 1473200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17531e+03 1.17126e+04 1.44765e+01 5.35796e+01 -8.91683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36993e+04 -1.49660e+04 -1.22878e+05 3.06128e+04 -9.22648e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 6.67835e+01 1.95296e-04 DD step 73664999 load imb.: force 23.7% Step Time Lambda 73665000 1473300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22415e+03 1.19950e+04 1.42690e+01 4.16243e+01 -8.94673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41620e+04 -1.51577e+04 -1.23512e+05 3.03542e+04 -9.31579e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 -7.21221e+01 2.02834e-04 DD step 73669999 load imb.: force 29.2% Step Time Lambda 73670000 1473400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11637e+03 1.17560e+04 8.62690e+00 8.35476e+01 -8.91291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40052e+04 -1.49656e+04 -1.23135e+05 3.08433e+04 -9.22920e+04 Temperature Pressure (bar) Constr. rmsd 3.02083e+02 4.49851e+01 2.05993e-04 DD step 73674999 load imb.: force 22.5% Step Time Lambda 73675000 1473500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05731e+03 1.17294e+04 2.37522e+01 5.50076e+01 -8.90783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34520e+04 -1.48784e+04 -1.22543e+05 3.09181e+04 -9.16252e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 3.19160e+01 2.05315e-04 DD step 73679999 load imb.: force 24.6% Step Time Lambda 73680000 1473600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01635e+03 1.17090e+04 8.10995e+00 5.60827e+01 -8.94736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34488e+04 -1.48849e+04 -1.23018e+05 3.05750e+04 -9.24427e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 -8.06408e+01 1.97476e-04 DD step 73684999 load imb.: force 24.6% Step Time Lambda 73685000 1473700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35194e+03 1.16751e+04 1.53836e+01 4.98222e+01 -8.97664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39235e+04 -1.50449e+04 -1.23643e+05 3.06916e+04 -9.29510e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 4.33390e+01 2.04520e-04 DD step 73689999 load imb.: force 23.3% Step Time Lambda 73690000 1473800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13095e+03 1.16360e+04 1.20678e+01 6.68126e+01 -8.92342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35972e+04 -1.50540e+04 -1.23040e+05 3.03482e+04 -9.26913e+04 Temperature Pressure (bar) Constr. rmsd 2.97234e+02 -5.14951e+01 1.97590e-04 DD step 73694999 load imb.: force 25.0% Step Time Lambda 73695000 1473900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05241e+03 1.18819e+04 2.70467e+01 5.05937e+01 -8.96543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39362e+04 -1.50046e+04 -1.23583e+05 3.03318e+04 -9.32513e+04 Temperature Pressure (bar) Constr. rmsd 2.97073e+02 -7.45258e+01 1.86597e-04 DD step 73699999 load imb.: force 25.5% Step Time Lambda 73700000 1474000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16323e+03 1.19827e+04 1.95019e+01 5.28021e+01 -8.97467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.50747e+04 -1.23695e+05 3.08360e+04 -9.28587e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 -5.52035e+01 2.00599e-04 DD step 73704999 load imb.: force 29.5% Step Time Lambda 73705000 1474100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85286e+03 1.18249e+04 9.91268e+00 5.75279e+01 -8.87978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37626e+04 -1.49733e+04 -1.22788e+05 3.06104e+04 -9.21780e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 5.69549e+01 1.96236e-04 DD step 73709999 load imb.: force 24.3% Step Time Lambda 73710000 1474200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82653e+03 1.20192e+04 1.34530e+01 6.52321e+01 -8.91709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43766e+04 -1.50368e+04 -1.23660e+05 3.13752e+04 -9.22847e+04 Temperature Pressure (bar) Constr. rmsd 3.07293e+02 7.15814e+01 2.02292e-04 DD step 73714999 load imb.: force 23.1% Step Time Lambda 73715000 1474300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12814e+03 1.17659e+04 1.51398e+01 3.53396e+01 -8.90136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44715e+04 -1.49888e+04 -1.23529e+05 3.09174e+04 -9.26120e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 5.32940e+01 1.96295e-04 DD step 73719999 load imb.: force 26.7% Step Time Lambda 73720000 1474400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20090e+03 1.19636e+04 1.70469e+01 5.55355e+01 -8.88799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38496e+04 -1.51347e+04 -1.22627e+05 3.09621e+04 -9.16650e+04 Temperature Pressure (bar) Constr. rmsd 3.03246e+02 5.33665e+01 1.98387e-04 DD step 73724999 load imb.: force 21.9% Step Time Lambda 73725000 1474500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01158e+03 1.21175e+04 2.40803e+01 5.36920e+01 -8.96602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40820e+04 -1.52082e+04 -1.23744e+05 3.02966e+04 -9.34470e+04 Temperature Pressure (bar) Constr. rmsd 2.96728e+02 -3.84520e+00 2.03570e-04 DD step 73729999 load imb.: force 24.3% Step Time Lambda 73730000 1474600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94938e+03 1.17293e+04 1.94229e+01 7.15677e+01 -8.95757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38469e+04 -1.48183e+04 -1.23471e+05 3.08638e+04 -9.26074e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 -6.23729e+01 2.00639e-04 DD step 73734999 load imb.: force 22.6% Step Time Lambda 73735000 1474700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03201e+03 1.18196e+04 8.64598e+00 4.37748e+01 -8.96212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39692e+04 -1.49329e+04 -1.23619e+05 3.06859e+04 -9.29333e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 -5.15237e+01 1.94857e-04 DD step 73739999 load imb.: force 22.1% Step Time Lambda 73740000 1474800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92851e+03 1.20466e+04 1.71322e+01 6.12365e+01 -8.93070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41463e+04 -1.50576e+04 -1.23457e+05 3.03873e+04 -9.30701e+04 Temperature Pressure (bar) Constr. rmsd 2.97617e+02 -1.04836e+02 1.95997e-04 DD step 73744999 load imb.: force 21.9% Step Time Lambda 73745000 1474900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86464e+03 1.19696e+04 1.15764e+01 4.09515e+01 -8.99990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38436e+04 -1.49267e+04 -1.23883e+05 3.04274e+04 -9.34552e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 1.07762e+01 1.97923e-04 DD step 73749999 load imb.: force 23.3% Step Time Lambda 73750000 1475000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08557e+03 1.17882e+04 2.21027e+01 4.33970e+01 -8.92222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41074e+04 -1.50058e+04 -1.23396e+05 3.06547e+04 -9.27415e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 4.79103e+01 1.98668e-04 DD step 73754999 load imb.: force 21.0% Step Time Lambda 73755000 1475100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91541e+03 1.17154e+04 9.05964e+00 7.46027e+01 -8.89069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38481e+04 -1.48157e+04 -1.22856e+05 3.05293e+04 -9.23268e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -1.18373e+01 2.01887e-04 DD step 73759999 load imb.: force 25.3% Step Time Lambda 73760000 1475200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95002e+03 1.19336e+04 1.15447e+01 7.15515e+01 -8.90365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40671e+04 -1.50571e+04 -1.23194e+05 3.03215e+04 -9.28724e+04 Temperature Pressure (bar) Constr. rmsd 2.96972e+02 1.22537e+01 2.05097e-04 DD step 73764999 load imb.: force 22.5% Step Time Lambda 73765000 1475300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02299e+03 1.18913e+04 1.21772e+01 4.63967e+01 -8.96100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38648e+04 -1.50587e+04 -1.23561e+05 3.04479e+04 -9.31127e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 -4.24934e+01 1.84405e-04 DD step 73769999 load imb.: force 21.3% Step Time Lambda 73770000 1475400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21066e+03 1.17678e+04 1.39277e+01 5.28026e+01 -8.99205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35458e+04 -1.48374e+04 -1.23258e+05 3.05319e+04 -9.27265e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 5.08189e+01 1.99083e-04 DD step 73774999 load imb.: force 20.6% Step Time Lambda 73775000 1475500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17122e+03 1.19038e+04 2.98135e+01 6.21243e+01 -8.93466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36464e+04 -1.50297e+04 -1.22856e+05 3.03579e+04 -9.24978e+04 Temperature Pressure (bar) Constr. rmsd 2.97328e+02 -1.14172e+02 1.93350e-04 DD step 73779999 load imb.: force 26.0% Step Time Lambda 73780000 1475600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88624e+03 1.17439e+04 1.48743e+01 5.66629e+01 -8.97428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36948e+04 -1.48857e+04 -1.23622e+05 3.07292e+04 -9.28923e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 5.73880e+00 1.97936e-04 DD step 73784999 load imb.: force 24.5% Step Time Lambda 73785000 1475700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80802e+03 1.18144e+04 2.49267e+01 4.28800e+01 -8.90309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39372e+04 -1.48975e+04 -1.23175e+05 3.12820e+04 -9.18933e+04 Temperature Pressure (bar) Constr. rmsd 3.06380e+02 -4.96431e+00 2.11615e-04 DD step 73789999 load imb.: force 21.3% Step Time Lambda 73790000 1475800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11545e+03 1.19015e+04 3.09401e+01 4.97190e+01 -8.91164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39037e+04 -1.51479e+04 -1.23070e+05 3.02360e+04 -9.28343e+04 Temperature Pressure (bar) Constr. rmsd 2.96135e+02 3.95222e+01 1.91433e-04 DD step 73794999 load imb.: force 25.7% Step Time Lambda 73795000 1475900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95440e+03 1.19201e+04 3.00068e+01 8.14105e+01 -8.91000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41953e+04 -1.50394e+04 -1.23349e+05 3.06897e+04 -9.26592e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 1.30661e+02 1.96606e-04 DD step 73799999 load imb.: force 22.0% Step Time Lambda 73800000 1476000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21157e+03 1.19217e+04 1.95724e+01 6.08878e+01 -8.94250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36910e+04 -1.51221e+04 -1.23024e+05 3.05558e+04 -9.24685e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 -6.78082e+01 1.99477e-04 DD step 73804999 load imb.: force 27.2% Step Time Lambda 73805000 1476100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96274e+03 1.19724e+04 8.46372e+00 6.05971e+01 -8.97115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46137e+04 -1.50969e+04 -1.24418e+05 3.04756e+04 -9.39424e+04 Temperature Pressure (bar) Constr. rmsd 2.98481e+02 6.42397e+01 1.93429e-04 DD step 73809999 load imb.: force 32.7% Step Time Lambda 73810000 1476200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08826e+03 1.20900e+04 1.72631e+01 2.58190e+01 -8.87407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45285e+04 -1.51106e+04 -1.23158e+05 3.09713e+04 -9.21871e+04 Temperature Pressure (bar) Constr. rmsd 3.03336e+02 -5.23899e+01 1.97013e-04 DD step 73814999 load imb.: force 20.4% Step Time Lambda 73815000 1476300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19632e+03 1.18351e+04 1.52719e+01 6.73554e+01 -8.90492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36609e+04 -1.49879e+04 -1.22584e+05 3.10901e+04 -9.14938e+04 Temperature Pressure (bar) Constr. rmsd 3.04500e+02 6.93603e+01 2.15624e-04 DD step 73819999 load imb.: force 25.8% Step Time Lambda 73820000 1476400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22688e+03 1.18742e+04 9.48149e+00 4.04062e+01 -8.95168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46509e+04 -1.50972e+04 -1.24114e+05 3.10316e+04 -9.30823e+04 Temperature Pressure (bar) Constr. rmsd 3.03927e+02 1.07334e+02 1.95754e-04 DD step 73824999 load imb.: force 22.4% Step Time Lambda 73825000 1476500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16332e+03 1.19205e+04 1.12713e+01 3.84942e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44854e+04 -1.52153e+04 -1.23759e+05 3.07413e+04 -9.30176e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 4.81854e+01 2.09890e-04 DD step 73829999 load imb.: force 24.7% Step Time Lambda 73830000 1476600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87019e+03 1.16690e+04 2.51332e+01 4.24838e+01 -8.97210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36006e+04 -1.49099e+04 -1.23625e+05 3.06886e+04 -9.29361e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 -1.30192e+01 1.84515e-04 DD step 73834999 load imb.: force 24.4% Step Time Lambda 73835000 1476700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97404e+03 1.19548e+04 7.13851e+00 6.22640e+01 -8.95192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35001e+04 -1.48474e+04 -1.22869e+05 3.05012e+04 -9.23674e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 -3.87712e+01 1.91002e-04 DD step 73839999 load imb.: force 23.2% Step Time Lambda 73840000 1476800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81973e+03 1.19546e+04 3.19039e+01 5.26205e+01 -8.87478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39939e+04 -1.49498e+04 -1.22833e+05 3.04617e+04 -9.23710e+04 Temperature Pressure (bar) Constr. rmsd 2.98345e+02 -7.52508e+01 2.06278e-04 DD step 73844999 load imb.: force 22.6% Step Time Lambda 73845000 1476900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97575e+03 1.19989e+04 2.50110e+01 5.73437e+01 -8.94033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40081e+04 -1.50975e+04 -1.23452e+05 3.07614e+04 -9.26904e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 -2.56393e+01 2.03148e-04 DD step 73849999 load imb.: force 21.9% Step Time Lambda 73850000 1477000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85851e+03 1.17486e+04 1.52248e+01 3.50797e+01 -8.91486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38897e+04 -1.50272e+04 -1.23408e+05 3.09149e+04 -9.24931e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 4.03009e+01 1.85855e-04 DD step 73854999 load imb.: force 27.4% Step Time Lambda 73855000 1477100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14731e+03 1.18788e+04 7.81183e+00 5.77036e+01 -8.91902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39029e+04 -1.50783e+04 -1.23080e+05 3.04711e+04 -9.26085e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -7.66777e+01 1.98512e-04 DD step 73859999 load imb.: force 22.0% Step Time Lambda 73860000 1477200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01531e+03 1.17187e+04 2.17026e+01 6.61387e+01 -8.91803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35486e+04 -1.48450e+04 -1.22752e+05 3.06756e+04 -9.20764e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -5.34193e-01 1.93882e-04 DD step 73864999 load imb.: force 20.7% Step Time Lambda 73865000 1477300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04798e+03 1.20333e+04 9.88371e+00 5.16624e+01 -8.98349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39516e+04 -1.50894e+04 -1.23733e+05 3.05880e+04 -9.31450e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 -4.66359e+01 1.97757e-04 DD step 73869999 load imb.: force 21.1% Step Time Lambda 73870000 1477400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14129e+03 1.20206e+04 1.93116e+01 5.21719e+01 -8.91511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38209e+04 -1.51526e+04 -1.22891e+05 3.09014e+04 -9.19898e+04 Temperature Pressure (bar) Constr. rmsd 3.02651e+02 -6.71183e+01 2.00799e-04 DD step 73874999 load imb.: force 27.6% Step Time Lambda 73875000 1477500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03047e+03 1.15935e+04 1.20644e+01 5.08406e+01 -8.95073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33500e+04 -1.48860e+04 -1.23056e+05 3.08953e+04 -9.21612e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 1.57239e+01 1.97349e-04 DD step 73879999 load imb.: force 22.2% Step Time Lambda 73880000 1477600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10397e+03 1.17161e+04 1.07869e+01 6.36128e+01 -8.90430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43046e+04 -1.50885e+04 -1.23542e+05 3.09335e+04 -9.26081e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 7.52325e+01 1.99110e-04 DD step 73884999 load imb.: force 23.0% Step Time Lambda 73885000 1477700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11400e+03 1.17692e+04 2.20684e+01 3.88811e+01 -8.96429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38620e+04 -1.49565e+04 -1.23517e+05 3.01823e+04 -9.33350e+04 Temperature Pressure (bar) Constr. rmsd 2.95609e+02 -2.96902e+01 2.01939e-04 DD step 73889999 load imb.: force 27.6% Step Time Lambda 73890000 1477800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06960e+03 1.22045e+04 3.17893e+01 4.75533e+01 -8.96884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44796e+04 -1.52651e+04 -1.24080e+05 3.06076e+04 -9.34720e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 3.45596e+00 1.99570e-04 DD step 73894999 load imb.: force 24.7% Step Time Lambda 73895000 1477900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03539e+03 1.20926e+04 1.64630e+01 4.83696e+01 -8.91326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49144e+04 -1.51420e+04 -1.23996e+05 3.06676e+04 -9.33286e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 5.45465e+01 1.94086e-04 DD step 73899999 load imb.: force 28.2% Step Time Lambda 73900000 1478000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99163e+03 1.19540e+04 2.03317e+01 5.56025e+01 -8.94409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45977e+04 -1.50489e+04 -1.24066e+05 3.05914e+04 -9.34746e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 -2.35355e+01 2.06155e-04 DD step 73904999 load imb.: force 20.7% Step Time Lambda 73905000 1478100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00932e+03 1.19460e+04 1.47187e+01 6.07429e+01 -8.94514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41499e+04 -1.51390e+04 -1.23710e+05 3.01052e+04 -9.36043e+04 Temperature Pressure (bar) Constr. rmsd 2.94854e+02 -6.43053e+01 1.90395e-04 DD step 73909999 load imb.: force 28.1% Step Time Lambda 73910000 1478200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05590e+03 1.17588e+04 5.25027e+00 4.28442e+01 -8.93101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35394e+04 -1.50297e+04 -1.23016e+05 3.05465e+04 -9.24700e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 9.81867e+01 1.90899e-04 DD step 73914999 load imb.: force 25.7% Step Time Lambda 73915000 1478300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97454e+03 1.18162e+04 2.31662e+01 5.43011e+01 -8.91916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39839e+04 -1.49955e+04 -1.23303e+05 3.08136e+04 -9.24892e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 5.28620e+01 1.97624e-04 DD step 73919999 load imb.: force 30.6% Step Time Lambda 73920000 1478400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03024e+03 1.19159e+04 1.81725e+01 5.55893e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37909e+04 -1.50498e+04 -1.23080e+05 3.03253e+04 -9.27551e+04 Temperature Pressure (bar) Constr. rmsd 2.97010e+02 -7.47740e+00 2.02946e-04 DD step 73924999 load imb.: force 25.8% Step Time Lambda 73925000 1478500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84175e+03 1.17958e+04 1.61638e+01 4.15085e+01 -8.97075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39194e+04 -1.48722e+04 -1.23804e+05 3.05003e+04 -9.33036e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 1.10119e+02 2.03711e-04 DD step 73929999 load imb.: force 23.3% Step Time Lambda 73930000 1478600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08867e+03 1.18681e+04 1.14080e+01 2.92634e+01 -8.92517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40465e+04 -1.49509e+04 -1.23252e+05 3.09602e+04 -9.22915e+04 Temperature Pressure (bar) Constr. rmsd 3.03227e+02 6.81475e+01 2.08515e-04 DD step 73934999 load imb.: force 24.0% Step Time Lambda 73935000 1478700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02102e+03 1.19147e+04 1.54639e+01 6.11380e+01 -8.92392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39644e+04 -1.50339e+04 -1.23225e+05 3.04418e+04 -9.27833e+04 Temperature Pressure (bar) Constr. rmsd 2.98151e+02 3.29275e+01 1.92872e-04 DD step 73939999 load imb.: force 24.6% Step Time Lambda 73940000 1478800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31497e+03 1.20847e+04 1.56171e+01 6.52032e+01 -8.97299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41494e+04 -1.53138e+04 -1.23713e+05 3.04551e+04 -9.32574e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 -4.45283e+01 2.01788e-04 DD step 73944999 load imb.: force 20.2% Step Time Lambda 73945000 1478900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08290e+03 1.18867e+04 2.03515e+01 4.93855e+01 -8.90984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36738e+04 -1.50353e+04 -1.22768e+05 3.10504e+04 -9.17178e+04 Temperature Pressure (bar) Constr. rmsd 3.04111e+02 -3.45590e+01 2.08018e-04 DD step 73949999 load imb.: force 27.3% Step Time Lambda 73950000 1479000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18354e+03 1.17892e+04 1.46447e+01 7.69709e+01 -8.99109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36480e+04 -1.51095e+04 -1.23604e+05 3.09168e+04 -9.26872e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 -1.09100e+02 1.94222e-04 DD step 73954999 load imb.: force 24.8% Step Time Lambda 73955000 1479100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89165e+03 1.17138e+04 2.02331e+01 5.89233e+01 -8.92217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37700e+04 -1.48358e+04 -1.23143e+05 3.02562e+04 -9.28867e+04 Temperature Pressure (bar) Constr. rmsd 2.96332e+02 7.68223e+01 2.01337e-04 DD step 73959999 load imb.: force 21.7% Step Time Lambda 73960000 1479200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19418e+03 1.18550e+04 1.72123e+01 5.39592e+01 -8.94451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45136e+04 -1.49402e+04 -1.23779e+05 3.07451e+04 -9.30335e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -4.99204e+00 2.08956e-04 DD step 73964999 load imb.: force 24.8% Step Time Lambda 73965000 1479300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19633e+03 1.18213e+04 1.76280e+01 5.72139e+01 -8.95685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34240e+04 -1.48137e+04 -1.22714e+05 3.13255e+04 -9.13880e+04 Temperature Pressure (bar) Constr. rmsd 3.06806e+02 9.69470e+01 2.08708e-04 DD step 73969999 load imb.: force 21.8% Step Time Lambda 73970000 1479400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18889e+03 1.19465e+04 4.02526e+01 7.06772e+01 -8.95685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41236e+04 -1.50179e+04 -1.23464e+05 3.07631e+04 -9.27006e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 3.23943e+01 1.91445e-04 DD step 73974999 load imb.: force 21.2% Step Time Lambda 73975000 1479500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98315e+03 1.19184e+04 1.76584e+01 5.82501e+01 -8.92570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41565e+04 -1.50237e+04 -1.23460e+05 3.10031e+04 -9.24566e+04 Temperature Pressure (bar) Constr. rmsd 3.03648e+02 6.99990e+01 1.92323e-04 DD step 73979999 load imb.: force 21.3% Step Time Lambda 73980000 1479600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04608e+03 1.18340e+04 1.68981e+01 4.27154e+01 -8.92236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37218e+04 -1.50370e+04 -1.23043e+05 3.10282e+04 -9.20145e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 -2.66873e+01 2.05641e-04 DD step 73984999 load imb.: force 24.8% Step Time Lambda 73985000 1479700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20025e+03 1.18984e+04 1.49992e+01 4.22594e+01 -8.95732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37109e+04 -1.51002e+04 -1.23228e+05 3.03586e+04 -9.28698e+04 Temperature Pressure (bar) Constr. rmsd 2.97335e+02 -1.24965e+00 1.85095e-04 DD step 73989999 load imb.: force 22.1% Step Time Lambda 73990000 1479800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04333e+03 1.17985e+04 2.19484e+01 8.16650e+01 -8.99979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42426e+04 -1.50589e+04 -1.24354e+05 3.05480e+04 -9.38060e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -6.29774e+01 1.89768e-04 DD step 73994999 load imb.: force 21.5% Step Time Lambda 73995000 1479900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89542e+03 1.18265e+04 2.40878e+01 5.82833e+01 -8.88401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39256e+04 -1.48290e+04 -1.22790e+05 3.06606e+04 -9.21298e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 -3.56401e+01 1.94554e-04 DD step 73999999 load imb.: force 27.5% Step Time Lambda 74000000 1480000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10316e+03 1.19251e+04 1.45131e+01 5.67823e+01 -8.95710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36695e+04 -1.51497e+04 -1.23291e+05 3.05683e+04 -9.27224e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 2.74428e+01 2.04310e-04 DD step 74004999 load imb.: force 25.8% Step Time Lambda 74005000 1480100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88929e+03 1.18431e+04 1.35470e+01 7.41027e+01 -8.92880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43838e+04 -1.49850e+04 -1.23837e+05 3.04149e+04 -9.34218e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 7.49221e+01 1.95973e-04 DD step 74009999 load imb.: force 24.6% Step Time Lambda 74010000 1480200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92702e+03 1.20040e+04 2.10944e+01 6.29630e+01 -8.98397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.50470e+04 -1.24025e+05 3.07629e+04 -9.32621e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 -1.01765e+02 2.02470e-04 DD step 74014999 load imb.: force 21.1% Step Time Lambda 74015000 1480300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06460e+03 1.18484e+04 1.43648e+01 5.98368e+01 -8.93230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40228e+04 -1.50564e+04 -1.23415e+05 3.02985e+04 -9.31164e+04 Temperature Pressure (bar) Constr. rmsd 2.96747e+02 2.06738e+01 1.96998e-04 DD step 74019999 load imb.: force 29.3% Step Time Lambda 74020000 1480400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85780e+03 1.20096e+04 1.89020e+01 5.12316e+01 -8.89075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43058e+04 -1.51059e+04 -1.23382e+05 2.98444e+04 -9.35371e+04 Temperature Pressure (bar) Constr. rmsd 2.92299e+02 8.17682e+01 1.93131e-04 DD step 74024999 load imb.: force 22.7% Step Time Lambda 74025000 1480500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20664e+03 1.17452e+04 2.14638e+01 7.10506e+01 -8.99475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34292e+04 -1.50040e+04 -1.23336e+05 3.03831e+04 -9.29533e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 -8.99644e+01 1.86897e-04 DD step 74029999 load imb.: force 25.6% Step Time Lambda 74030000 1480600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90609e+03 1.20726e+04 1.15997e+01 7.14741e+01 -8.84252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43671e+04 -1.49518e+04 -1.22682e+05 3.01426e+04 -9.25397e+04 Temperature Pressure (bar) Constr. rmsd 2.95220e+02 6.89882e+01 1.94079e-04 DD step 74034999 load imb.: force 22.1% Step Time Lambda 74035000 1480700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02570e+03 1.16610e+04 1.88219e+01 6.40693e+01 -8.95681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35087e+04 -1.49298e+04 -1.23237e+05 3.02506e+04 -9.29864e+04 Temperature Pressure (bar) Constr. rmsd 2.96278e+02 7.28177e+01 1.89873e-04 DD step 74039999 load imb.: force 26.2% Step Time Lambda 74040000 1480800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95418e+03 1.19167e+04 1.65084e+01 6.50889e+01 -8.96711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35764e+04 -1.50367e+04 -1.23332e+05 3.08807e+04 -9.24511e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 -1.56583e+01 2.00200e-04 DD step 74044999 load imb.: force 29.3% Step Time Lambda 74045000 1480900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85895e+03 1.18718e+04 1.89866e+01 5.79152e+01 -8.92145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40148e+04 -1.49181e+04 -1.23340e+05 3.06680e+04 -9.26718e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 1.36675e+01 1.98820e-04 DD step 74049999 load imb.: force 23.2% Step Time Lambda 74050000 1481000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02810e+03 1.19158e+04 1.77712e+01 5.40307e+01 -8.87368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41648e+04 -1.51221e+04 -1.23008e+05 3.07609e+04 -9.22471e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 1.48551e+01 1.80417e-04 Writing checkpoint, step 74051470 at Thu Apr 2 21:37:57 2015 DD step 74054999 load imb.: force 22.5% Step Time Lambda 74055000 1481100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94012e+03 1.16584e+04 1.81130e+01 5.48044e+01 -8.88772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42526e+04 -1.51129e+04 -1.23571e+05 3.05140e+04 -9.30572e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 1.71537e+00 1.95631e-04 DD step 74059999 load imb.: force 25.7% Step Time Lambda 74060000 1481200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92851e+03 1.17505e+04 1.26112e+01 4.20581e+01 -8.91428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36207e+04 -1.50805e+04 -1.23110e+05 3.05156e+04 -9.25947e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 2.82388e+01 1.97351e-04 DD step 74064999 load imb.: force 21.8% Step Time Lambda 74065000 1481300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04035e+03 1.17539e+04 1.58088e+01 5.15131e+01 -8.94502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37816e+04 -1.50855e+04 -1.23456e+05 3.07425e+04 -9.27133e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 1.26443e+01 1.93236e-04 DD step 74069999 load imb.: force 20.8% Step Time Lambda 74070000 1481400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87625e+03 1.18138e+04 1.47229e+01 4.19585e+01 -8.96829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39858e+04 -1.50622e+04 -1.23984e+05 3.04168e+04 -9.35672e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 -1.58824e+01 1.98118e-04 DD step 74074999 load imb.: force 25.1% Step Time Lambda 74075000 1481500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07276e+03 1.20239e+04 1.27155e+01 3.93814e+01 -8.95478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40510e+04 -1.49817e+04 -1.23432e+05 3.04178e+04 -9.30140e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 -7.07125e+01 1.87118e-04 DD step 74079999 load imb.: force 28.4% Step Time Lambda 74080000 1481600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21002e+03 1.19768e+04 1.22575e+01 6.28296e+01 -8.90169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37626e+04 -1.51001e+04 -1.22618e+05 3.06417e+04 -9.19760e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 -3.01809e+01 2.03298e-04 DD step 74084999 load imb.: force 25.2% Step Time Lambda 74085000 1481700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23807e+03 1.17706e+04 6.68352e+00 5.92951e+01 -8.96478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37551e+04 -1.49129e+04 -1.23241e+05 3.04525e+04 -9.27886e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 3.06894e+01 1.93051e-04 DD step 74089999 load imb.: force 22.8% Step Time Lambda 74090000 1481800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03098e+03 1.19163e+04 1.81929e+01 5.73130e+01 -8.91624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39643e+04 -1.50784e+04 -1.23182e+05 3.08859e+04 -9.22965e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 2.04770e+01 2.05040e-04 DD step 74094999 load imb.: force 22.3% Step Time Lambda 74095000 1481900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99958e+03 1.16657e+04 1.89352e+01 7.14653e+01 -8.97738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35889e+04 -1.49045e+04 -1.23512e+05 3.08589e+04 -9.26528e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 -1.77609e+01 1.94890e-04 DD step 74099999 load imb.: force 24.5% Step Time Lambda 74100000 1482000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93122e+03 1.17805e+04 2.52693e+01 4.42319e+01 -8.93952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35595e+04 -1.49407e+04 -1.23114e+05 3.07269e+04 -9.23872e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 2.30438e+01 1.95505e-04 DD step 74104999 load imb.: force 23.7% Step Time Lambda 74105000 1482100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20061e+03 1.20414e+04 1.28463e+01 5.67997e+01 -8.94634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40121e+04 -1.51555e+04 -1.23319e+05 3.11169e+04 -9.22024e+04 Temperature Pressure (bar) Constr. rmsd 3.04762e+02 -4.39955e+01 2.14032e-04 DD step 74109999 load imb.: force 22.4% Step Time Lambda 74110000 1482200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99329e+03 1.19868e+04 1.15999e+01 6.72934e+01 -8.90316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40226e+04 -1.50682e+04 -1.23063e+05 3.09251e+04 -9.21382e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 1.37947e+01 1.93542e-04 DD step 74114999 load imb.: force 32.0% Step Time Lambda 74115000 1482300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10019e+03 1.19560e+04 1.58552e+01 4.79058e+01 -8.90932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35090e+04 -1.50439e+04 -1.22526e+05 3.06422e+04 -9.18839e+04 Temperature Pressure (bar) Constr. rmsd 3.00113e+02 -8.13839e+01 2.02716e-04 DD step 74119999 load imb.: force 22.8% Step Time Lambda 74120000 1482400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99523e+03 1.19737e+04 2.17009e+01 5.53994e+01 -8.88348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40851e+04 -1.50231e+04 -1.22897e+05 3.05866e+04 -9.23103e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -1.69172e+01 2.02079e-04 DD step 74124999 load imb.: force 25.4% Step Time Lambda 74125000 1482500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97936e+03 1.18533e+04 1.83395e+01 6.37003e+01 -8.85984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41509e+04 -1.51413e+04 -1.22976e+05 3.04465e+04 -9.25293e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 -9.45551e+00 1.95198e-04 DD step 74129999 load imb.: force 21.5% Step Time Lambda 74130000 1482600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04583e+03 1.18697e+04 1.49847e+01 6.09540e+01 -8.88561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36620e+04 -1.48518e+04 -1.22378e+05 3.04666e+04 -9.19118e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 6.73881e+00 1.99404e-04 DD step 74134999 load imb.: force 25.5% Step Time Lambda 74135000 1482700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04410e+03 1.17568e+04 9.38265e+00 5.56102e+01 -8.92171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38540e+04 -1.50268e+04 -1.23232e+05 3.09932e+04 -9.22388e+04 Temperature Pressure (bar) Constr. rmsd 3.03551e+02 -2.14984e+01 2.07594e-04 DD step 74139999 load imb.: force 29.5% Step Time Lambda 74140000 1482800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02053e+03 1.19000e+04 2.14583e+01 4.03366e+01 -8.91311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39524e+04 -1.50237e+04 -1.23125e+05 3.05996e+04 -9.25252e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 5.44537e+00 1.88142e-04 DD step 74144999 load imb.: force 25.3% Step Time Lambda 74145000 1482900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12168e+03 1.17155e+04 1.97611e+01 7.50618e+01 -8.92299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34891e+04 -1.48997e+04 -1.22687e+05 3.06144e+04 -9.20722e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 1.81890e+02 2.05128e-04 DD step 74149999 load imb.: force 27.8% Step Time Lambda 74150000 1483000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92983e+03 1.19786e+04 1.72570e+01 6.63501e+01 -8.91567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36794e+04 -1.50622e+04 -1.22906e+05 3.05179e+04 -9.23884e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 -6.56470e+01 1.89697e-04 DD step 74154999 load imb.: force 28.9% Step Time Lambda 74155000 1483100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93252e+03 1.20287e+04 1.94375e+01 5.27726e+01 -8.88884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42639e+04 -1.49352e+04 -1.23054e+05 3.06069e+04 -9.24472e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 5.06938e+01 1.99724e-04 DD step 74159999 load imb.: force 22.9% Step Time Lambda 74160000 1483200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22147e+03 1.18860e+04 1.51904e+01 6.73074e+01 -8.96479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42523e+04 -1.51304e+04 -1.23841e+05 3.06397e+04 -9.32010e+04 Temperature Pressure (bar) Constr. rmsd 3.00089e+02 -7.26047e+00 1.91085e-04 DD step 74164999 load imb.: force 28.3% Step Time Lambda 74165000 1483300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13407e+03 1.17294e+04 1.38268e+01 5.75196e+01 -8.91568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37596e+04 -1.50900e+04 -1.23072e+05 3.07878e+04 -9.22837e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 6.46683e+01 1.98541e-04 DD step 74169999 load imb.: force 22.5% Step Time Lambda 74170000 1483400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07323e+03 1.20404e+04 1.49222e+01 5.19748e+01 -8.95895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39891e+04 -1.51158e+04 -1.23514e+05 3.10040e+04 -9.25099e+04 Temperature Pressure (bar) Constr. rmsd 3.03656e+02 -8.45117e+01 2.05457e-04 DD step 74174999 load imb.: force 24.6% Step Time Lambda 74175000 1483500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12832e+03 1.19222e+04 7.81859e+00 6.21179e+01 -8.95955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43294e+04 -1.51272e+04 -1.23931e+05 3.10072e+04 -9.29243e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 3.24083e+00 2.06211e-04 DD step 74179999 load imb.: force 23.8% Step Time Lambda 74180000 1483600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02043e+03 1.19157e+04 1.87704e+01 7.18626e+01 -8.85106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40887e+04 -1.50401e+04 -1.22613e+05 3.07477e+04 -9.18649e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 -7.92180e+01 1.94791e-04 DD step 74184999 load imb.: force 25.7% Step Time Lambda 74185000 1483700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05919e+03 1.17941e+04 2.22289e+01 5.98500e+01 -8.95041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39171e+04 -1.51378e+04 -1.23624e+05 3.09664e+04 -9.26572e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 2.49164e+01 2.00808e-04 DD step 74189999 load imb.: force 24.0% Step Time Lambda 74190000 1483800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95648e+03 1.18454e+04 3.07223e+01 6.51440e+01 -8.92940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42683e+04 -1.50941e+04 -1.23759e+05 3.07075e+04 -9.30511e+04 Temperature Pressure (bar) Constr. rmsd 3.00753e+02 3.67461e+01 1.99437e-04 DD step 74194999 load imb.: force 23.0% Step Time Lambda 74195000 1483900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29056e+03 1.18720e+04 2.28525e+01 5.75266e+01 -8.93005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38048e+04 -1.51984e+04 -1.23061e+05 3.05691e+04 -9.24917e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 -3.15753e+01 1.97047e-04 DD step 74199999 load imb.: force 24.9% Step Time Lambda 74200000 1484000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07113e+03 1.16077e+04 1.87968e+01 5.15185e+01 -8.93733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35272e+04 -1.49232e+04 -1.23075e+05 3.05538e+04 -9.25209e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 2.77764e+01 1.97776e-04 DD step 74204999 load imb.: force 28.4% Step Time Lambda 74205000 1484100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03109e+03 1.17782e+04 1.48570e+01 4.43737e+01 -8.92595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37923e+04 -1.49266e+04 -1.23110e+05 3.07211e+04 -9.23888e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 3.14303e+00 1.88389e-04 DD step 74209999 load imb.: force 23.1% Step Time Lambda 74210000 1484200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21436e+03 1.18934e+04 2.46352e+01 6.31605e+01 -8.91759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44114e+04 -1.50342e+04 -1.23426e+05 3.03643e+04 -9.30616e+04 Temperature Pressure (bar) Constr. rmsd 2.97391e+02 -8.83529e+01 1.94786e-04 DD step 74214999 load imb.: force 25.0% Step Time Lambda 74215000 1484300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05177e+03 1.19729e+04 1.82414e+01 3.97795e+01 -8.93584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45004e+04 -1.51338e+04 -1.23910e+05 3.06375e+04 -9.32724e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 -3.84025e+01 1.91658e-04 DD step 74219999 load imb.: force 21.3% Step Time Lambda 74220000 1484400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89573e+03 1.19506e+04 2.35253e+01 4.96852e+01 -8.94450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40638e+04 -1.50245e+04 -1.23614e+05 3.10991e+04 -9.25145e+04 Temperature Pressure (bar) Constr. rmsd 3.04588e+02 7.92663e+01 1.91496e-04 DD step 74224999 load imb.: force 22.9% Step Time Lambda 74225000 1484500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75830e+03 1.18589e+04 1.05249e+01 5.48326e+01 -8.93232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41481e+04 -1.48864e+04 -1.23675e+05 3.07831e+04 -9.28919e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 4.52672e+01 1.84971e-04 DD step 74229999 load imb.: force 22.1% Step Time Lambda 74230000 1484600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90946e+03 1.20129e+04 2.28022e+01 6.77593e+01 -8.93024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46099e+04 -1.50760e+04 -1.23975e+05 3.04503e+04 -9.35251e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 2.82610e+01 1.85509e-04 DD step 74234999 load imb.: force 21.2% Step Time Lambda 74235000 1484700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10604e+03 1.17661e+04 1.72046e+01 5.57132e+01 -8.96881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34408e+04 -1.49392e+04 -1.23123e+05 3.08816e+04 -9.22415e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 -6.89856e+01 1.92355e-04 DD step 74239999 load imb.: force 29.1% Step Time Lambda 74240000 1484800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92483e+03 1.19730e+04 1.17915e+01 5.40248e+01 -8.91603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41040e+04 -1.51452e+04 -1.23446e+05 3.09192e+04 -9.25267e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 -1.36636e+01 1.99527e-04 DD step 74244999 load imb.: force 34.8% Step Time Lambda 74245000 1484900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88361e+03 1.20525e+04 1.43972e+01 5.24141e+01 -8.94839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39168e+04 -1.50042e+04 -1.23402e+05 3.04732e+04 -9.29288e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -5.08199e+00 2.00764e-04 DD step 74249999 load imb.: force 28.2% Step Time Lambda 74250000 1485000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04789e+03 1.19571e+04 6.63172e+00 7.04628e+01 -8.90026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43126e+04 -1.51464e+04 -1.23380e+05 3.05668e+04 -9.28128e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 5.90388e+01 1.86499e-04 DD step 74254999 load imb.: force 25.9% Step Time Lambda 74255000 1485100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96534e+03 1.17894e+04 2.39199e+01 7.48776e+01 -8.91263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35786e+04 -1.50566e+04 -1.22908e+05 3.03775e+04 -9.25304e+04 Temperature Pressure (bar) Constr. rmsd 2.97521e+02 -1.10359e+02 1.97830e-04 DD step 74259999 load imb.: force 25.0% Step Time Lambda 74260000 1485200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89908e+03 1.20011e+04 1.83693e+01 6.62705e+01 -8.96403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42303e+04 -1.50917e+04 -1.23978e+05 3.01398e+04 -9.38378e+04 Temperature Pressure (bar) Constr. rmsd 2.95193e+02 -5.84463e+01 2.01884e-04 DD step 74264999 load imb.: force 23.2% Step Time Lambda 74265000 1485300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04582e+03 1.17979e+04 1.18513e+01 6.28179e+01 -8.90915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39393e+04 -1.50918e+04 -1.23204e+05 3.03372e+04 -9.28670e+04 Temperature Pressure (bar) Constr. rmsd 2.97126e+02 -9.61577e+00 1.87225e-04 DD step 74269999 load imb.: force 20.7% Step Time Lambda 74270000 1485400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04982e+03 1.19326e+04 1.29508e+01 4.71773e+01 -8.96544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42810e+04 -1.50013e+04 -1.23894e+05 3.08904e+04 -9.30037e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 1.11870e-01 2.01186e-04 DD step 74274999 load imb.: force 26.0% Step Time Lambda 74275000 1485500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88888e+03 1.17425e+04 7.64501e+00 2.83348e+01 -8.91544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42643e+04 -1.47928e+04 -1.23544e+05 3.10010e+04 -9.25431e+04 Temperature Pressure (bar) Constr. rmsd 3.03627e+02 -1.21844e+00 1.90405e-04 DD step 74279999 load imb.: force 22.1% Step Time Lambda 74280000 1485600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92562e+03 1.17728e+04 1.61852e+01 7.86170e+01 -8.94254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34915e+04 -1.48527e+04 -1.22976e+05 3.01401e+04 -9.28362e+04 Temperature Pressure (bar) Constr. rmsd 2.95195e+02 2.09923e+01 1.96837e-04 DD step 74284999 load imb.: force 21.8% Step Time Lambda 74285000 1485700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94427e+03 1.17484e+04 8.38948e+00 5.35637e+01 -8.90933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37233e+04 -1.49851e+04 -1.23047e+05 3.08351e+04 -9.22120e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 6.90450e+01 1.91478e-04 DD step 74289999 load imb.: force 27.7% Step Time Lambda 74290000 1485800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11740e+03 1.20927e+04 1.88170e+01 6.22782e+01 -8.95863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38678e+04 -1.52375e+04 -1.23400e+05 3.06150e+04 -9.27855e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 -2.08283e+01 1.95696e-04 DD step 74294999 load imb.: force 30.1% Step Time Lambda 74295000 1485900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82842e+03 1.18845e+04 2.11880e+01 4.40396e+01 -8.92438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43259e+04 -1.48720e+04 -1.23664e+05 3.11150e+04 -9.25486e+04 Temperature Pressure (bar) Constr. rmsd 3.04743e+02 4.75672e+01 1.90100e-04 DD step 74299999 load imb.: force 25.3% Step Time Lambda 74300000 1486000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75336e+03 1.17207e+04 1.20394e+01 5.65427e+01 -8.88803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39606e+04 -1.48023e+04 -1.23101e+05 3.07976e+04 -9.23030e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 4.22743e+00 1.86341e-04 DD step 74304999 load imb.: force 25.9% Step Time Lambda 74305000 1486100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30685e+03 1.17526e+04 5.87635e+00 5.80181e+01 -8.94710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41210e+04 -1.51790e+04 -1.23648e+05 3.08974e+04 -9.27503e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 -5.56500e+01 1.89050e-04 DD step 74309999 load imb.: force 23.4% Step Time Lambda 74310000 1486200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88033e+03 1.19857e+04 2.35375e+01 4.00958e+01 -8.93558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39833e+04 -1.49725e+04 -1.23382e+05 3.09600e+04 -9.24220e+04 Temperature Pressure (bar) Constr. rmsd 3.03225e+02 1.29816e+01 1.91369e-04 DD step 74314999 load imb.: force 21.8% Step Time Lambda 74315000 1486300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07180e+03 1.19574e+04 1.79796e+01 7.80897e+01 -8.97310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31530e+04 -1.50948e+04 -1.22854e+05 3.07178e+04 -9.21357e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 -5.97229e+01 1.87020e-04 DD step 74319999 load imb.: force 23.1% Step Time Lambda 74320000 1486400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02360e+03 1.18123e+04 2.25732e+01 6.62757e+01 -8.96436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37377e+04 -1.47961e+04 -1.23253e+05 3.07443e+04 -9.25085e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 2.59517e+01 1.88086e-04 DD step 74324999 load imb.: force 27.6% Step Time Lambda 74325000 1486500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11100e+03 1.19615e+04 2.64019e+01 7.08816e+01 -8.91910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36164e+04 -1.50671e+04 -1.22705e+05 3.08619e+04 -9.18427e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 -4.03713e+01 2.04755e-04 DD step 74329999 load imb.: force 21.6% Step Time Lambda 74330000 1486600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18889e+03 1.18425e+04 3.04448e+01 4.43339e+01 -8.94940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45707e+04 -1.51308e+04 -1.24089e+05 3.08121e+04 -9.32772e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 1.08064e+02 1.99878e-04 DD step 74334999 load imb.: force 29.1% Step Time Lambda 74335000 1486700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09803e+03 1.18895e+04 1.26534e+01 7.44928e+01 -8.94515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41466e+04 -1.50305e+04 -1.23554e+05 3.05362e+04 -9.30177e+04 Temperature Pressure (bar) Constr. rmsd 2.99075e+02 -4.08715e+01 1.93606e-04 DD step 74339999 load imb.: force 24.9% Step Time Lambda 74340000 1486800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04695e+03 1.17828e+04 1.78155e+01 6.70572e+01 -8.95669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39404e+04 -1.50202e+04 -1.23613e+05 3.03168e+04 -9.32960e+04 Temperature Pressure (bar) Constr. rmsd 2.96926e+02 -3.69795e+01 1.88374e-04 DD step 74344999 load imb.: force 25.0% Step Time Lambda 74345000 1486900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06722e+03 1.19828e+04 1.85896e+01 6.58606e+01 -8.90263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45380e+04 -1.52028e+04 -1.23633e+05 3.08357e+04 -9.27970e+04 Temperature Pressure (bar) Constr. rmsd 3.02008e+02 8.85701e+01 1.96291e-04 DD step 74349999 load imb.: force 26.1% Step Time Lambda 74350000 1487000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27685e+03 1.18723e+04 1.18748e+01 4.41655e+01 -8.91757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35482e+04 -1.50655e+04 -1.22584e+05 3.09562e+04 -9.16281e+04 Temperature Pressure (bar) Constr. rmsd 3.03189e+02 -1.90076e+01 2.05341e-04 DD step 74354999 load imb.: force 29.7% Step Time Lambda 74355000 1487100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01964e+03 1.20221e+04 2.09995e+01 5.91725e+01 -8.87596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46167e+04 -1.49459e+04 -1.23200e+05 3.13489e+04 -9.18512e+04 Temperature Pressure (bar) Constr. rmsd 3.07035e+02 7.30469e+01 1.98334e-04 DD step 74359999 load imb.: force 29.4% Step Time Lambda 74360000 1487200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10238e+03 1.19957e+04 2.74119e+01 6.33392e+01 -8.96172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45159e+04 -1.50739e+04 -1.24018e+05 3.08132e+04 -9.32048e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 -6.71259e+00 1.94785e-04 DD step 74364999 load imb.: force 24.2% Step Time Lambda 74365000 1487300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34957e+03 1.20404e+04 1.17511e+01 6.14852e+01 -8.95545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42253e+04 -1.50788e+04 -1.23395e+05 3.08591e+04 -9.25361e+04 Temperature Pressure (bar) Constr. rmsd 3.02238e+02 2.93128e+01 2.03914e-04 DD step 74369999 load imb.: force 34.0% Step Time Lambda 74370000 1487400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00933e+03 1.19595e+04 1.16585e+01 8.03628e+01 -8.89598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42618e+04 -1.50544e+04 -1.23215e+05 3.09565e+04 -9.22586e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 2.76964e+01 1.97941e-04 DD step 74374999 load imb.: force 29.5% Step Time Lambda 74375000 1487500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35918e+03 1.18040e+04 1.96347e+01 5.80921e+01 -8.97619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39112e+04 -1.50770e+04 -1.23509e+05 3.01790e+04 -9.33302e+04 Temperature Pressure (bar) Constr. rmsd 2.95577e+02 9.31487e+01 1.91611e-04 DD step 74379999 load imb.: force 20.0% Step Time Lambda 74380000 1487600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08394e+03 1.18274e+04 3.68949e+01 4.63540e+01 -8.94983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39585e+04 -1.50281e+04 -1.23490e+05 2.99593e+04 -9.35309e+04 Temperature Pressure (bar) Constr. rmsd 2.93424e+02 -8.31366e+01 1.86786e-04 DD step 74384999 load imb.: force 30.0% Step Time Lambda 74385000 1487700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99883e+03 1.17406e+04 1.92823e+01 5.90380e+01 -8.90933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41312e+04 -1.49086e+04 -1.23315e+05 3.08160e+04 -9.24994e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 3.70986e+01 1.96530e-04 DD step 74389999 load imb.: force 26.9% Step Time Lambda 74390000 1487800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04989e+03 1.21604e+04 1.36967e+01 5.74677e+01 -8.94816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48106e+04 -1.51738e+04 -1.24185e+05 3.02952e+04 -9.38894e+04 Temperature Pressure (bar) Constr. rmsd 2.96714e+02 -2.92086e+01 1.84432e-04 DD step 74394999 load imb.: force 20.6% Step Time Lambda 74395000 1487900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27299e+03 1.17120e+04 3.44520e+01 5.87403e+01 -8.94568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36660e+04 -1.50668e+04 -1.23111e+05 3.06976e+04 -9.24139e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 1.05841e+02 2.01283e-04 DD step 74399999 load imb.: force 30.2% Step Time Lambda 74400000 1488000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04004e+03 1.17775e+04 8.90791e+00 7.54310e+01 -8.96394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40184e+04 -1.50442e+04 -1.23800e+05 3.10207e+04 -9.27795e+04 Temperature Pressure (bar) Constr. rmsd 3.03820e+02 -2.09386e+01 1.96079e-04 DD step 74404999 load imb.: force 20.6% Step Time Lambda 74405000 1488100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14108e+03 1.20630e+04 2.71284e+01 7.46491e+01 -8.96684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45747e+04 -1.52572e+04 -1.24194e+05 3.04544e+04 -9.37400e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 -8.07059e+01 2.00853e-04 DD step 74409999 load imb.: force 25.8% Step Time Lambda 74410000 1488200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00548e+03 1.19489e+04 1.64644e+01 4.13910e+01 -8.92023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37757e+04 -1.49660e+04 -1.22932e+05 3.03604e+04 -9.25714e+04 Temperature Pressure (bar) Constr. rmsd 2.97353e+02 -6.93805e+01 1.94492e-04 DD step 74414999 load imb.: force 24.7% Step Time Lambda 74415000 1488300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07573e+03 1.19917e+04 1.08836e+01 4.65521e+01 -8.93958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44905e+04 -1.51075e+04 -1.23869e+05 3.05255e+04 -9.33435e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 -9.55660e+01 2.10423e-04 DD step 74419999 load imb.: force 22.8% Step Time Lambda 74420000 1488400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86808e+03 1.18577e+04 2.05672e+01 5.84849e+01 -8.89501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40586e+04 -1.48517e+04 -1.23056e+05 3.07632e+04 -9.22924e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 -2.61349e+01 2.03082e-04 DD step 74424999 load imb.: force 26.4% Step Time Lambda 74425000 1488500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95038e+03 1.18062e+04 2.44052e+01 6.42475e+01 -8.92915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36201e+04 -1.49111e+04 -1.22977e+05 3.09613e+04 -9.20160e+04 Temperature Pressure (bar) Constr. rmsd 3.03239e+02 4.68732e+01 2.08570e-04 DD step 74429999 load imb.: force 27.6% Step Time Lambda 74430000 1488600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04809e+03 1.17101e+04 1.68353e+01 5.33025e+01 -8.87324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37754e+04 -1.50015e+04 -1.22681e+05 3.04433e+04 -9.22378e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 4.14538e+01 1.79455e-04 DD step 74434999 load imb.: force 23.7% Step Time Lambda 74435000 1488700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03411e+03 1.18167e+04 1.47014e+01 5.19363e+01 -8.95732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35297e+04 -1.49791e+04 -1.23165e+05 3.09489e+04 -9.22157e+04 Temperature Pressure (bar) Constr. rmsd 3.03117e+02 -9.04283e+01 2.07203e-04 DD step 74439999 load imb.: force 23.0% Step Time Lambda 74440000 1488800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98537e+03 1.17038e+04 1.30608e+01 3.90098e+01 -8.89000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37411e+04 -1.49548e+04 -1.22855e+05 3.07798e+04 -9.20748e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 -2.36861e+01 2.03136e-04 DD step 74444999 load imb.: force 24.8% Step Time Lambda 74445000 1488900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11843e+03 1.18683e+04 1.48357e+01 5.60438e+01 -8.91466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43174e+04 -1.50098e+04 -1.23416e+05 3.07188e+04 -9.26973e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 1.60551e+01 1.95241e-04 DD step 74449999 load imb.: force 25.5% Step Time Lambda 74450000 1489000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99867e+03 1.19232e+04 1.53549e+01 4.73283e+01 -8.92169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38979e+04 -1.49835e+04 -1.23114e+05 3.09774e+04 -9.21363e+04 Temperature Pressure (bar) Constr. rmsd 3.03396e+02 -4.16531e+01 1.90856e-04 DD step 74454999 load imb.: force 32.1% Step Time Lambda 74455000 1489100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80658e+03 1.19486e+04 1.16164e+01 6.37237e+01 -8.85094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43416e+04 -1.50768e+04 -1.23097e+05 3.05331e+04 -9.25642e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 4.33030e+01 2.03823e-04 DD step 74459999 load imb.: force 24.7% Step Time Lambda 74460000 1489200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11188e+03 1.17601e+04 2.51165e+01 6.94757e+01 -8.90154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38041e+04 -1.48823e+04 -1.22735e+05 3.09725e+04 -9.17627e+04 Temperature Pressure (bar) Constr. rmsd 3.03348e+02 1.34792e+01 1.99563e-04 DD step 74464999 load imb.: force 27.6% Step Time Lambda 74465000 1489300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95288e+03 1.19687e+04 1.61359e+01 7.60843e+01 -8.91950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43488e+04 -1.50313e+04 -1.23561e+05 3.07226e+04 -9.28387e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 -8.77727e+01 1.98921e-04 DD step 74469999 load imb.: force 28.0% Step Time Lambda 74470000 1489400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07961e+03 1.19028e+04 1.04262e+01 8.65322e+01 -8.92118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35943e+04 -1.49216e+04 -1.22648e+05 3.06808e+04 -9.19676e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -2.52783e+01 2.01605e-04 DD step 74474999 load imb.: force 22.8% Step Time Lambda 74475000 1489500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08300e+03 1.17518e+04 1.99345e+01 7.06365e+01 -8.97552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35190e+04 -1.49541e+04 -1.23303e+05 3.07150e+04 -9.25880e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 9.23876e+01 1.99472e-04 DD step 74479999 load imb.: force 20.0% Step Time Lambda 74480000 1489600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24647e+03 1.19280e+04 3.32682e+01 6.38888e+01 -8.93610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43261e+04 -1.50501e+04 -1.23466e+05 3.08172e+04 -9.26484e+04 Temperature Pressure (bar) Constr. rmsd 3.01827e+02 -6.72710e+01 1.90758e-04 DD step 74484999 load imb.: force 25.0% Step Time Lambda 74485000 1489700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04976e+03 1.17410e+04 1.68091e+01 6.54231e+01 -9.01124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35608e+04 -1.49932e+04 -1.23793e+05 3.00583e+04 -9.37351e+04 Temperature Pressure (bar) Constr. rmsd 2.94394e+02 -2.15348e+01 1.88096e-04 DD step 74489999 load imb.: force 19.0% Step Time Lambda 74490000 1489800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09585e+03 1.17238e+04 1.66720e+01 4.19539e+01 -8.90396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44160e+04 -1.49612e+04 -1.23539e+05 3.06455e+04 -9.28931e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -1.38143e+01 2.06681e-04 DD step 74494999 load imb.: force 21.6% Step Time Lambda 74495000 1489900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09437e+03 1.18830e+04 2.32579e+01 6.31201e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39809e+04 -1.50940e+04 -1.23573e+05 3.07283e+04 -9.28444e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 1.41546e+00 1.84984e-04 DD step 74499999 load imb.: force 21.7% Step Time Lambda 74500000 1490000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27714e+03 1.17359e+04 2.40051e+01 6.12311e+01 -8.89874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42794e+04 -1.49542e+04 -1.23123e+05 3.09447e+04 -9.21779e+04 Temperature Pressure (bar) Constr. rmsd 3.03076e+02 -3.59860e+01 2.00957e-04 DD step 74504999 load imb.: force 21.3% Step Time Lambda 74505000 1490100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22025e+03 1.20304e+04 2.55973e+01 6.17197e+01 -8.88410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43798e+04 -1.52095e+04 -1.23092e+05 3.07061e+04 -9.23863e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 3.52881e+01 1.90551e-04 Writing checkpoint, step 74506740 at Thu Apr 2 21:52:57 2015 DD step 74509999 load imb.: force 20.6% Step Time Lambda 74510000 1490200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10312e+03 1.19993e+04 1.78302e+01 7.58550e+01 -8.95379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50775e+04 -1.52001e+04 -1.24620e+05 3.09913e+04 -9.36283e+04 Temperature Pressure (bar) Constr. rmsd 3.03532e+02 1.21851e+02 1.93839e-04 DD step 74514999 load imb.: force 28.1% Step Time Lambda 74515000 1490300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00772e+03 1.19730e+04 2.05930e+01 6.20067e+01 -8.93580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41498e+04 -1.51433e+04 -1.23588e+05 3.08455e+04 -9.27424e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 -6.16595e+01 2.05732e-04 DD step 74519999 load imb.: force 22.2% Step Time Lambda 74520000 1490400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06423e+03 1.17460e+04 2.07510e+01 5.03702e+01 -8.95792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40244e+04 -1.48324e+04 -1.23555e+05 3.05507e+04 -9.30040e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 1.22812e+02 1.95120e-04 DD step 74524999 load imb.: force 21.6% Step Time Lambda 74525000 1490500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06493e+03 1.19034e+04 3.44792e+01 5.08047e+01 -8.92458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45213e+04 -1.51223e+04 -1.23836e+05 3.05811e+04 -9.32547e+04 Temperature Pressure (bar) Constr. rmsd 2.99515e+02 9.06702e+01 1.95909e-04 DD step 74529999 load imb.: force 24.4% Step Time Lambda 74530000 1490600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98904e+03 1.16335e+04 1.00018e+01 7.16358e+01 -8.86148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32965e+04 -1.49417e+04 -1.22149e+05 3.07113e+04 -9.14374e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 2.90532e+01 1.96163e-04 DD step 74534999 load imb.: force 28.8% Step Time Lambda 74535000 1490700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14510e+03 1.18925e+04 2.25449e+01 5.08230e+01 -8.94862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38292e+04 -1.50722e+04 -1.23277e+05 3.03212e+04 -9.29555e+04 Temperature Pressure (bar) Constr. rmsd 2.96969e+02 -2.95720e+01 1.92628e-04 DD step 74539999 load imb.: force 25.3% Step Time Lambda 74540000 1490800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87333e+03 1.19347e+04 2.46285e+01 7.84432e+01 -8.93530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42551e+04 -1.50490e+04 -1.23746e+05 3.07129e+04 -9.30331e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 6.74144e+00 2.05695e-04 DD step 74544999 load imb.: force 23.8% Step Time Lambda 74545000 1490900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87799e+03 1.18775e+04 2.13651e+01 6.97727e+01 -8.98782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37286e+04 -1.47645e+04 -1.23525e+05 3.11197e+04 -9.24049e+04 Temperature Pressure (bar) Constr. rmsd 3.04790e+02 -6.02246e+01 1.99079e-04 DD step 74549999 load imb.: force 24.2% Step Time Lambda 74550000 1491000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09496e+03 1.19062e+04 2.04534e+01 5.92304e+01 -8.93574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45777e+04 -1.49400e+04 -1.23794e+05 3.03619e+04 -9.34324e+04 Temperature Pressure (bar) Constr. rmsd 2.97368e+02 -2.56925e+00 1.89915e-04 DD step 74554999 load imb.: force 25.4% Step Time Lambda 74555000 1491100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98777e+03 1.18412e+04 1.87612e+01 7.32270e+01 -9.01937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35183e+04 -1.48794e+04 -1.23670e+05 3.06540e+04 -9.30164e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 5.00721e+01 1.83171e-04 DD step 74559999 load imb.: force 27.3% Step Time Lambda 74560000 1491200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17310e+03 1.19043e+04 1.36988e+01 5.38536e+01 -8.97364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41656e+04 -1.49730e+04 -1.23730e+05 2.99826e+04 -9.37474e+04 Temperature Pressure (bar) Constr. rmsd 2.93653e+02 2.29288e+01 1.83276e-04 DD step 74564999 load imb.: force 22.4% Step Time Lambda 74565000 1491300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15100e+03 1.21150e+04 2.70376e+01 4.63848e+01 -8.90781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.52202e+04 -1.23497e+05 3.04107e+04 -9.30865e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 3.54301e+01 1.92878e-04 DD step 74569999 load imb.: force 25.5% Step Time Lambda 74570000 1491400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07167e+03 1.20008e+04 1.35271e+01 7.46759e+01 -8.90836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39624e+04 -1.50506e+04 -1.22936e+05 3.04010e+04 -9.25350e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 1.31627e+01 1.97746e-04 DD step 74574999 load imb.: force 22.2% Step Time Lambda 74575000 1491500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10477e+03 1.19201e+04 1.81649e+01 6.37397e+01 -8.95583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39094e+04 -1.51575e+04 -1.23518e+05 3.08205e+04 -9.26979e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 1.73911e+01 1.97589e-04 DD step 74579999 load imb.: force 20.6% Step Time Lambda 74580000 1491600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90283e+03 1.20051e+04 2.09156e+01 6.34944e+01 -8.92641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40650e+04 -1.51086e+04 -1.23445e+05 3.03655e+04 -9.30798e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 9.65985e+01 1.97665e-04 DD step 74584999 load imb.: force 23.3% Step Time Lambda 74585000 1491700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98436e+03 1.18403e+04 6.89106e+00 7.31692e+01 -8.96281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43270e+04 -1.52012e+04 -1.24252e+05 3.05194e+04 -9.37321e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 -2.51824e+01 2.01913e-04 DD step 74589999 load imb.: force 22.2% Step Time Lambda 74590000 1491800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17125e+03 1.17157e+04 2.28338e+01 4.24303e+01 -8.96465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41972e+04 -1.49845e+04 -1.23876e+05 3.05557e+04 -9.33203e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 8.27714e+00 1.91395e-04 DD step 74594999 load imb.: force 23.9% Step Time Lambda 74595000 1491900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28205e+03 1.17499e+04 5.15120e+00 6.78659e+01 -8.97499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38414e+04 -1.50841e+04 -1.23570e+05 3.07167e+04 -9.28537e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 6.38732e+01 1.89058e-04 DD step 74599999 load imb.: force 22.1% Step Time Lambda 74600000 1492000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15627e+03 1.18825e+04 2.46801e+01 4.60007e+01 -8.94977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37250e+04 -1.49584e+04 -1.23072e+05 3.08219e+04 -9.22498e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 7.92860e+01 1.93271e-04 DD step 74604999 load imb.: force 32.8% Step Time Lambda 74605000 1492100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93173e+03 1.18878e+04 1.62344e+01 6.54096e+01 -8.99676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38876e+04 -1.49991e+04 -1.23953e+05 3.07184e+04 -9.32346e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -3.69817e+01 1.97688e-04 DD step 74609999 load imb.: force 21.1% Step Time Lambda 74610000 1492200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97532e+03 1.18848e+04 1.36188e+01 6.41089e+01 -8.97245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47105e+04 -1.50913e+04 -1.24588e+05 3.05902e+04 -9.39982e+04 Temperature Pressure (bar) Constr. rmsd 2.99603e+02 1.99460e+01 1.91223e-04 DD step 74614999 load imb.: force 24.7% Step Time Lambda 74615000 1492300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07060e+03 1.17315e+04 1.07610e+01 8.13839e+01 -8.92713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40478e+04 -1.49275e+04 -1.23352e+05 3.06851e+04 -9.26673e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 4.22201e+01 1.97204e-04 DD step 74619999 load imb.: force 23.3% Step Time Lambda 74620000 1492400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25930e+03 1.19714e+04 1.27622e+01 5.90240e+01 -8.91200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39598e+04 -1.51178e+04 -1.22895e+05 3.07607e+04 -9.21345e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 4.41620e+01 1.93604e-04 DD step 74624999 load imb.: force 20.6% Step Time Lambda 74625000 1492500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10167e+03 1.17607e+04 1.05713e+01 9.47462e+01 -8.92037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39478e+04 -1.49910e+04 -1.23175e+05 3.07656e+04 -9.24092e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 7.25978e+00 1.96460e-04 DD step 74629999 load imb.: force 25.4% Step Time Lambda 74630000 1492600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11328e+03 1.19021e+04 1.28411e+01 3.95458e+01 -8.93734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35401e+04 -1.48959e+04 -1.22742e+05 3.08054e+04 -9.19362e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 9.20351e+00 2.00124e-04 DD step 74634999 load imb.: force 27.3% Step Time Lambda 74635000 1492700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99949e+03 1.18238e+04 1.04720e+01 4.95908e+01 -8.89856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43645e+04 -1.50785e+04 -1.23545e+05 3.04351e+04 -9.31100e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 2.54637e+01 1.99493e-04 DD step 74639999 load imb.: force 25.6% Step Time Lambda 74640000 1492800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30238e+03 1.17711e+04 1.31443e+01 5.60861e+01 -8.99102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37718e+04 -1.50318e+04 -1.23571e+05 3.05719e+04 -9.29992e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 3.93985e+01 1.92354e-04 DD step 74644999 load imb.: force 25.0% Step Time Lambda 74645000 1492900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22792e+03 1.18407e+04 1.81896e+01 5.69585e+01 -8.99938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37242e+04 -1.50394e+04 -1.23614e+05 3.08474e+04 -9.27663e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 -5.35926e+00 1.94403e-04 DD step 74649999 load imb.: force 22.6% Step Time Lambda 74650000 1493000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22147e+03 1.20222e+04 7.39862e+00 5.85611e+01 -9.00860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43485e+04 -1.51766e+04 -1.24301e+05 3.00404e+04 -9.42610e+04 Temperature Pressure (bar) Constr. rmsd 2.94219e+02 8.44460e+01 1.93088e-04 DD step 74654999 load imb.: force 24.7% Step Time Lambda 74655000 1493100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06227e+03 1.14981e+04 1.82483e+01 8.18970e+01 -8.93565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41361e+04 -1.48009e+04 -1.23633e+05 3.02345e+04 -9.33984e+04 Temperature Pressure (bar) Constr. rmsd 2.96120e+02 4.22526e+01 1.93000e-04 DD step 74659999 load imb.: force 20.3% Step Time Lambda 74660000 1493200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19994e+03 1.19326e+04 2.27734e+01 5.04172e+01 -8.92008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43167e+04 -1.52239e+04 -1.23536e+05 3.08277e+04 -9.27079e+04 Temperature Pressure (bar) Constr. rmsd 3.01929e+02 -5.04817e+01 1.96380e-04 DD step 74664999 load imb.: force 23.8% Step Time Lambda 74665000 1493300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04746e+03 1.17615e+04 3.90531e+01 6.77069e+01 -8.95028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39167e+04 -1.50592e+04 -1.23563e+05 3.04766e+04 -9.30864e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 -5.15050e+01 1.97235e-04 DD step 74669999 load imb.: force 23.1% Step Time Lambda 74670000 1493400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98951e+03 1.20270e+04 2.87525e+01 5.58791e+01 -8.96271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34772e+04 -1.50048e+04 -1.23008e+05 3.09265e+04 -9.20814e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 -9.74151e+01 2.01597e-04 DD step 74674999 load imb.: force 24.3% Step Time Lambda 74675000 1493500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96922e+03 1.20100e+04 7.76906e+00 4.95143e+01 -8.96767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40246e+04 -1.50396e+04 -1.23704e+05 3.06764e+04 -9.30280e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -3.83331e+01 2.00184e-04 DD step 74679999 load imb.: force 20.2% Step Time Lambda 74680000 1493600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95285e+03 1.16565e+04 3.08534e+01 5.59778e+01 -8.90567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34529e+04 -1.47363e+04 -1.22550e+05 3.07634e+04 -9.17863e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 -4.11824e+00 1.93055e-04 DD step 74684999 load imb.: force 22.7% Step Time Lambda 74685000 1493700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08577e+03 1.18241e+04 1.52543e+01 5.15795e+01 -8.93670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39477e+04 -1.49864e+04 -1.23324e+05 3.07980e+04 -9.25263e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 -3.42305e+01 1.93534e-04 DD step 74689999 load imb.: force 23.7% Step Time Lambda 74690000 1493800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86569e+03 1.19110e+04 2.65332e+01 5.05753e+01 -8.95121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41453e+04 -1.51023e+04 -1.23906e+05 3.06863e+04 -9.32196e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 5.31391e+01 1.94279e-04 DD step 74694999 load imb.: force 29.2% Step Time Lambda 74695000 1493900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32141e+03 1.18618e+04 2.41733e+01 6.86227e+01 -8.95513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41055e+04 -1.51583e+04 -1.23539e+05 3.01570e+04 -9.33822e+04 Temperature Pressure (bar) Constr. rmsd 2.95361e+02 -1.16456e+01 1.89142e-04 DD step 74699999 load imb.: force 21.5% Step Time Lambda 74700000 1494000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97167e+03 1.16979e+04 2.90059e+01 5.18895e+01 -8.89360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37603e+04 -1.49982e+04 -1.22944e+05 3.08952e+04 -9.20489e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 4.01748e+01 2.05547e-04 DD step 74704999 load imb.: force 24.3% Step Time Lambda 74705000 1494100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02288e+03 1.19512e+04 2.53758e+01 5.81185e+01 -8.92738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36052e+04 -1.51269e+04 -1.22948e+05 3.07025e+04 -9.22458e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 -2.76104e+01 1.97478e-04 DD step 74709999 load imb.: force 27.4% Step Time Lambda 74710000 1494200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99129e+03 1.19972e+04 1.55243e+01 5.46220e+01 -8.95694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38112e+04 -1.49935e+04 -1.23315e+05 3.05128e+04 -9.28025e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 2.37791e+01 2.02213e-04 DD step 74714999 load imb.: force 23.9% Step Time Lambda 74715000 1494300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07425e+03 1.16420e+04 3.35550e+01 8.52625e+01 -8.92683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36798e+04 -1.49404e+04 -1.23053e+05 3.04012e+04 -9.26522e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 2.48566e+01 1.90466e-04 DD step 74719999 load imb.: force 25.3% Step Time Lambda 74720000 1494400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91299e+03 1.18677e+04 2.28864e+01 4.58876e+01 -8.94833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44770e+04 -1.50637e+04 -1.24175e+05 3.07571e+04 -9.34175e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 -6.68412e+01 2.03183e-04 DD step 74724999 load imb.: force 20.8% Step Time Lambda 74725000 1494500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06328e+03 1.18736e+04 1.58187e+01 6.08620e+01 -8.97130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41127e+04 -1.50319e+04 -1.23844e+05 3.09303e+04 -9.29137e+04 Temperature Pressure (bar) Constr. rmsd 3.02935e+02 -3.55721e+01 1.87639e-04 DD step 74729999 load imb.: force 23.3% Step Time Lambda 74730000 1494600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04793e+03 1.20464e+04 2.05100e+01 3.84126e+01 -8.93319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36901e+04 -1.51761e+04 -1.23045e+05 3.05927e+04 -9.24522e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 1.10571e+01 2.01131e-04 DD step 74734999 load imb.: force 20.5% Step Time Lambda 74735000 1494700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01160e+03 1.17659e+04 1.10123e+01 4.57669e+01 -8.95809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38554e+04 -1.49256e+04 -1.23528e+05 3.07794e+04 -9.27481e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 3.10415e+01 1.99741e-04 DD step 74739999 load imb.: force 28.5% Step Time Lambda 74740000 1494800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91783e+03 1.16590e+04 1.90854e+01 5.45615e+01 -8.97000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36179e+04 -1.49309e+04 -1.23598e+05 3.10794e+04 -9.25189e+04 Temperature Pressure (bar) Constr. rmsd 3.04395e+02 1.17555e+01 1.93686e-04 DD step 74744999 load imb.: force 24.6% Step Time Lambda 74745000 1494900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04610e+03 1.17997e+04 9.14168e+00 5.59858e+01 -8.91397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35716e+04 -1.50581e+04 -1.22858e+05 3.05651e+04 -9.22932e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 -2.70301e+01 1.91169e-04 DD step 74749999 load imb.: force 21.5% Step Time Lambda 74750000 1495000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06764e+03 1.16618e+04 1.87834e+01 6.86149e+01 -8.98742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32124e+04 -1.48676e+04 -1.23137e+05 3.10739e+04 -9.20635e+04 Temperature Pressure (bar) Constr. rmsd 3.04341e+02 2.76926e+01 1.98794e-04 DD step 74754999 load imb.: force 24.0% Step Time Lambda 74755000 1495100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90210e+03 1.17068e+04 1.90086e+01 4.60288e+01 -8.91826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36980e+04 -1.49572e+04 -1.23164e+05 3.02872e+04 -9.28765e+04 Temperature Pressure (bar) Constr. rmsd 2.96637e+02 -2.86271e+01 1.87276e-04 DD step 74759999 load imb.: force 22.6% Step Time Lambda 74760000 1495200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01311e+03 1.17710e+04 2.99144e+01 5.01002e+01 -8.93759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40021e+04 -1.49484e+04 -1.23462e+05 3.09654e+04 -9.24968e+04 Temperature Pressure (bar) Constr. rmsd 3.03279e+02 7.66469e+01 1.96317e-04 DD step 74764999 load imb.: force 24.7% Step Time Lambda 74765000 1495300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96397e+03 1.18140e+04 1.15785e+01 3.57652e+01 -8.93675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40312e+04 -1.49918e+04 -1.23565e+05 3.07070e+04 -9.28581e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 7.94609e+01 1.99133e-04 DD step 74769999 load imb.: force 25.2% Step Time Lambda 74770000 1495400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09019e+03 1.19263e+04 1.03730e+01 3.87933e+01 -8.93969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38336e+04 -1.51317e+04 -1.23297e+05 2.99892e+04 -9.33073e+04 Temperature Pressure (bar) Constr. rmsd 2.93718e+02 -1.30970e+02 1.90167e-04 DD step 74774999 load imb.: force 26.5% Step Time Lambda 74775000 1495500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06706e+03 1.17088e+04 1.45723e+01 6.61021e+01 -8.95898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27297e+04 -1.49764e+04 -1.22439e+05 3.10380e+04 -9.14014e+04 Temperature Pressure (bar) Constr. rmsd 3.03989e+02 -1.25483e+02 1.87893e-04 DD step 74779999 load imb.: force 24.5% Step Time Lambda 74780000 1495600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19787e+03 1.18044e+04 7.68606e+00 5.05049e+01 -8.90555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34736e+04 -1.49666e+04 -1.22435e+05 3.04704e+04 -9.19648e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 -4.15625e+01 1.96043e-04 DD step 74784999 load imb.: force 26.8% Step Time Lambda 74785000 1495700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02049e+03 1.17521e+04 1.15242e+01 5.82109e+01 -8.96957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42041e+04 -1.50304e+04 -1.24088e+05 3.03612e+04 -9.37266e+04 Temperature Pressure (bar) Constr. rmsd 2.97361e+02 8.77131e+01 1.97749e-04 DD step 74789999 load imb.: force 21.8% Step Time Lambda 74790000 1495800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05365e+03 1.19158e+04 1.44130e+01 6.13887e+01 -8.90244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37407e+04 -1.48266e+04 -1.22547e+05 3.03969e+04 -9.21496e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 2.64044e+00 2.01007e-04 DD step 74794999 load imb.: force 26.7% Step Time Lambda 74795000 1495900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22923e+03 1.19865e+04 1.34046e+01 4.90480e+01 -9.00302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38684e+04 -1.51405e+04 -1.23761e+05 3.02984e+04 -9.34626e+04 Temperature Pressure (bar) Constr. rmsd 2.96745e+02 -8.68388e+01 2.02355e-04 DD step 74799999 load imb.: force 24.0% Step Time Lambda 74800000 1496000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15909e+03 1.17828e+04 2.18553e+01 6.76446e+01 -8.97430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38299e+04 -1.50897e+04 -1.23631e+05 3.05162e+04 -9.31150e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 8.09826e+01 1.89767e-04 DD step 74804999 load imb.: force 23.7% Step Time Lambda 74805000 1496100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92175e+03 1.18661e+04 2.42260e+01 5.11019e+01 -8.87782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38353e+04 -1.50619e+04 -1.22812e+05 3.06834e+04 -9.21289e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 1.21903e+01 2.06347e-04 DD step 74809999 load imb.: force 25.3% Step Time Lambda 74810000 1496200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02119e+03 1.17886e+04 7.11336e+00 4.08148e+01 -8.95214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37633e+04 -1.51305e+04 -1.23558e+05 3.07904e+04 -9.27671e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -6.24599e+01 2.10269e-04 DD step 74814999 load imb.: force 23.8% Step Time Lambda 74815000 1496300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01943e+03 1.17816e+04 3.69712e+01 4.91935e+01 -8.92653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31990e+04 -1.48557e+04 -1.22433e+05 3.02165e+04 -9.22162e+04 Temperature Pressure (bar) Constr. rmsd 2.95944e+02 -3.02063e+00 1.92267e-04 DD step 74819999 load imb.: force 24.1% Step Time Lambda 74820000 1496400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03425e+03 1.16832e+04 8.35483e+00 4.92357e+01 -8.94452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32880e+04 -1.48921e+04 -1.22850e+05 3.05880e+04 -9.22622e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 -1.00841e+02 1.97790e-04 DD step 74824999 load imb.: force 21.3% Step Time Lambda 74825000 1496500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05093e+03 1.20914e+04 1.38880e+01 3.54216e+01 -8.92210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.51216e+04 -1.23241e+05 3.08072e+04 -9.24339e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 1.50015e+01 1.90320e-04 DD step 74829999 load imb.: force 22.2% Step Time Lambda 74830000 1496600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06323e+03 1.20210e+04 2.26542e+01 5.41147e+01 -8.97120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38921e+04 -1.49960e+04 -1.23439e+05 3.05063e+04 -9.29328e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 -2.41692e+01 1.92185e-04 DD step 74834999 load imb.: force 26.3% Step Time Lambda 74835000 1496700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22196e+03 1.19382e+04 7.49358e+00 5.32855e+01 -8.97162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40613e+04 -1.50187e+04 -1.23575e+05 3.10351e+04 -9.25402e+04 Temperature Pressure (bar) Constr. rmsd 3.03961e+02 2.35041e+01 2.07532e-04 DD step 74839999 load imb.: force 28.1% Step Time Lambda 74840000 1496800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09122e+03 1.17187e+04 1.47468e+01 7.62255e+01 -8.88710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37200e+04 -1.48455e+04 -1.22536e+05 3.05374e+04 -9.19982e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 2.84280e+01 2.03867e-04 DD step 74844999 load imb.: force 24.7% Step Time Lambda 74845000 1496900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06245e+03 1.19143e+04 1.89902e+01 5.19688e+01 -8.92614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42413e+04 -1.50583e+04 -1.23513e+05 3.06769e+04 -9.28364e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 -5.41513e-01 1.92368e-04 DD step 74849999 load imb.: force 19.3% Step Time Lambda 74850000 1497000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15456e+03 1.18037e+04 1.34870e+01 5.53405e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35407e+04 -1.49816e+04 -1.22818e+05 3.03897e+04 -9.24279e+04 Temperature Pressure (bar) Constr. rmsd 2.97640e+02 -4.53692e+01 2.05103e-04 DD step 74854999 load imb.: force 21.8% Step Time Lambda 74855000 1497100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06399e+03 1.18417e+04 1.88236e+01 6.21386e+01 -8.91498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35546e+04 -1.50824e+04 -1.22800e+05 3.02748e+04 -9.25253e+04 Temperature Pressure (bar) Constr. rmsd 2.96515e+02 -7.36724e+01 1.96321e-04 DD step 74859999 load imb.: force 25.6% Step Time Lambda 74860000 1497200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07973e+03 1.16142e+04 1.15062e+01 6.41290e+01 -8.87820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36608e+04 -1.48113e+04 -1.22485e+05 3.12988e+04 -9.11859e+04 Temperature Pressure (bar) Constr. rmsd 3.06544e+02 5.26707e+01 1.86996e-04 DD step 74864999 load imb.: force 26.9% Step Time Lambda 74865000 1497300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99301e+03 1.19079e+04 1.63633e+01 6.04566e+01 -8.93718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41029e+04 -1.49719e+04 -1.23469e+05 3.03877e+04 -9.30811e+04 Temperature Pressure (bar) Constr. rmsd 2.97620e+02 -5.26631e+01 1.93384e-04 DD step 74869999 load imb.: force 24.0% Step Time Lambda 74870000 1497400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11383e+03 1.19764e+04 2.52975e+01 6.08632e+01 -8.89212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42852e+04 -1.49384e+04 -1.22968e+05 3.05255e+04 -9.24430e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 9.83721e+01 2.01856e-04 DD step 74874999 load imb.: force 23.8% Step Time Lambda 74875000 1497500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85304e+03 1.20943e+04 6.66557e+00 6.58793e+01 -8.89646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45108e+04 -1.49459e+04 -1.23401e+05 3.06943e+04 -9.27071e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 -3.31042e+01 2.07032e-04 DD step 74879999 load imb.: force 21.5% Step Time Lambda 74880000 1497600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19978e+03 1.18866e+04 1.80086e+01 5.83035e+01 -8.90435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43089e+04 -1.51663e+04 -1.23356e+05 3.04602e+04 -9.28958e+04 Temperature Pressure (bar) Constr. rmsd 2.98330e+02 1.46160e+02 1.96314e-04 DD step 74884999 load imb.: force 23.1% Step Time Lambda 74885000 1497700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23516e+03 1.16569e+04 2.21694e+01 7.92140e+01 -8.93072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39806e+04 -1.49458e+04 -1.23240e+05 3.09855e+04 -9.22546e+04 Temperature Pressure (bar) Constr. rmsd 3.03475e+02 3.75752e+01 1.99316e-04 DD step 74889999 load imb.: force 30.3% Step Time Lambda 74890000 1497800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93077e+03 1.16127e+04 3.57878e+01 5.24506e+01 -8.91931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34242e+04 -1.48664e+04 -1.22852e+05 3.02061e+04 -9.26458e+04 Temperature Pressure (bar) Constr. rmsd 2.95842e+02 3.83057e+01 1.95442e-04 DD step 74894999 load imb.: force 26.0% Step Time Lambda 74895000 1497900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01314e+03 1.18153e+04 1.08057e+01 6.06944e+01 -8.95665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37574e+04 -1.48456e+04 -1.23270e+05 3.03224e+04 -9.29471e+04 Temperature Pressure (bar) Constr. rmsd 2.96981e+02 1.95345e+01 1.96663e-04 DD step 74899999 load imb.: force 27.9% Step Time Lambda 74900000 1498000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04163e+03 1.19416e+04 2.07245e+01 5.12550e+01 -8.94610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46837e+04 -1.50089e+04 -1.24098e+05 3.06924e+04 -9.34060e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 -1.72180e+01 2.00763e-04 DD step 74904999 load imb.: force 26.4% Step Time Lambda 74905000 1498100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10949e+03 1.17422e+04 2.68607e+01 6.33614e+01 -8.98138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35896e+04 -1.49090e+04 -1.23370e+05 3.08416e+04 -9.25289e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 8.27724e+01 1.95404e-04 DD step 74909999 load imb.: force 24.6% Step Time Lambda 74910000 1498200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08201e+03 1.21234e+04 2.95165e+01 7.39520e+01 -8.87465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47982e+04 -1.52517e+04 -1.23488e+05 3.01930e+04 -9.32946e+04 Temperature Pressure (bar) Constr. rmsd 2.95713e+02 1.03278e+02 1.88450e-04 DD step 74914999 load imb.: force 23.6% Step Time Lambda 74915000 1498300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94608e+03 1.18550e+04 3.14399e+01 5.35459e+01 -8.95371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43518e+04 -1.50292e+04 -1.24032e+05 3.06945e+04 -9.33376e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 1.11287e+01 2.09261e-04 DD step 74919999 load imb.: force 28.8% Step Time Lambda 74920000 1498400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99332e+03 1.17512e+04 2.24989e+01 4.87561e+01 -8.91867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38493e+04 -1.49850e+04 -1.23205e+05 3.04786e+04 -9.27267e+04 Temperature Pressure (bar) Constr. rmsd 2.98510e+02 1.07354e+02 2.00370e-04 DD step 74924999 load imb.: force 28.5% Step Time Lambda 74925000 1498500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08765e+03 1.21991e+04 1.05243e+01 5.24039e+01 -8.95821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40870e+04 -1.51469e+04 -1.23466e+05 3.08368e+04 -9.26295e+04 Temperature Pressure (bar) Constr. rmsd 3.02019e+02 -7.03683e+01 1.97461e-04 DD step 74929999 load imb.: force 29.5% Step Time Lambda 74930000 1498600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06294e+03 1.19962e+04 1.96854e+01 4.82447e+01 -8.96312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37969e+04 -1.50691e+04 -1.23370e+05 3.04188e+04 -9.29514e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 6.08615e+01 2.03800e-04 DD step 74934999 load imb.: force 24.0% Step Time Lambda 74935000 1498700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02486e+03 1.20158e+04 1.97638e+01 8.00012e+01 -8.92985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35288e+04 -1.50280e+04 -1.22715e+05 3.02316e+04 -9.24833e+04 Temperature Pressure (bar) Constr. rmsd 2.96092e+02 -7.86110e+01 1.90417e-04 DD step 74939999 load imb.: force 27.3% Step Time Lambda 74940000 1498800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98337e+03 1.18829e+04 1.54989e+01 8.36680e+01 -8.93451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36297e+04 -1.49545e+04 -1.22964e+05 3.09010e+04 -9.20629e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 2.55201e+01 1.90732e-04 DD step 74944999 load imb.: force 21.5% Step Time Lambda 74945000 1498900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08535e+03 1.19103e+04 2.49865e+01 4.90826e+01 -8.94303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42181e+04 -1.50288e+04 -1.23608e+05 3.08702e+04 -9.27373e+04 Temperature Pressure (bar) Constr. rmsd 3.02347e+02 -6.37104e+00 1.93640e-04 DD step 74949999 load imb.: force 26.1% Step Time Lambda 74950000 1499000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12212e+03 1.20383e+04 1.17922e+01 7.00455e+01 -8.86232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41755e+04 -1.52697e+04 -1.22826e+05 3.05252e+04 -9.23010e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 4.50575e+01 1.87691e-04 DD step 74954999 load imb.: force 26.0% Step Time Lambda 74955000 1499100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06732e+03 1.19766e+04 2.14904e+01 5.63546e+01 -8.88314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41049e+04 -1.51740e+04 -1.22989e+05 3.06330e+04 -9.23555e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 3.82251e+01 1.99402e-04 DD step 74959999 load imb.: force 25.0% Step Time Lambda 74960000 1499200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07263e+03 1.18570e+04 1.17112e+01 9.11424e+01 -8.92945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.49056e+04 -1.23234e+05 3.05986e+04 -9.26350e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 -4.84715e+01 1.90188e-04 Writing checkpoint, step 74961870 at Thu Apr 2 22:07:57 2015 DD step 74964999 load imb.: force 22.8% Step Time Lambda 74965000 1499300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28868e+03 1.20187e+04 1.81484e+01 7.35074e+01 -8.89395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40911e+04 -1.51598e+04 -1.22791e+05 3.08934e+04 -9.18981e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 3.80989e+01 2.00394e-04 DD step 74969999 load imb.: force 21.7% Step Time Lambda 74970000 1499400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03928e+03 1.20442e+04 2.30320e+01 7.97840e+01 -8.90360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42952e+04 -1.50132e+04 -1.23158e+05 3.09141e+04 -9.22441e+04 Temperature Pressure (bar) Constr. rmsd 3.02776e+02 -6.62211e+01 1.94644e-04 DD step 74974999 load imb.: force 27.2% Step Time Lambda 74975000 1499500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09861e+03 1.18495e+04 2.04532e+01 6.36372e+01 -8.95326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36896e+04 -1.49947e+04 -1.23185e+05 3.11538e+04 -9.20309e+04 Temperature Pressure (bar) Constr. rmsd 3.05124e+02 8.01091e+01 1.96341e-04 DD step 74979999 load imb.: force 25.7% Step Time Lambda 74980000 1499600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01875e+03 1.19868e+04 2.09391e+01 7.15813e+01 -8.89010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40961e+04 -1.51015e+04 -1.23000e+05 3.02281e+04 -9.27724e+04 Temperature Pressure (bar) Constr. rmsd 2.96058e+02 3.81680e+00 1.97666e-04 DD step 74984999 load imb.: force 24.3% Step Time Lambda 74985000 1499700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29095e+03 1.18357e+04 1.86380e+01 6.33774e+01 -8.94399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36717e+04 -1.50587e+04 -1.22962e+05 3.08017e+04 -9.21599e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 -5.05822e+01 2.09240e-04 DD step 74989999 load imb.: force 24.7% Step Time Lambda 74990000 1499800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09059e+03 1.19737e+04 2.34766e+01 4.66177e+01 -8.88576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43829e+04 -1.53123e+04 -1.23418e+05 3.02424e+04 -9.31759e+04 Temperature Pressure (bar) Constr. rmsd 2.96198e+02 2.84600e+01 1.89905e-04 DD step 74994999 load imb.: force 24.3% Step Time Lambda 74995000 1499900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94089e+03 1.20001e+04 1.53803e+01 5.42672e+01 -8.89997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44689e+04 -1.49799e+04 -1.23438e+05 3.09634e+04 -9.24744e+04 Temperature Pressure (bar) Constr. rmsd 3.03259e+02 1.48715e+01 2.04695e-04 DD step 74999999 load imb.: force 25.2% Step Time Lambda 75000000 1500000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02843e+03 1.19464e+04 1.42402e+01 5.85356e+01 -8.93895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42861e+04 -1.50227e+04 -1.23651e+05 3.01834e+04 -9.34673e+04 Temperature Pressure (bar) Constr. rmsd 2.95619e+02 3.80355e+01 2.04752e-04 DD step 75004999 load imb.: force 22.2% Step Time Lambda 75005000 1500100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05383e+03 1.19875e+04 2.72052e+01 3.53958e+01 -8.97239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38740e+04 -1.50290e+04 -1.23523e+05 3.06642e+04 -9.28587e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 -5.59626e+01 1.98452e-04 DD step 75009999 load imb.: force 28.2% Step Time Lambda 75010000 1500200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05060e+03 1.21139e+04 2.59218e+01 7.04135e+01 -8.94154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42365e+04 -1.50624e+04 -1.23453e+05 3.10480e+04 -9.24055e+04 Temperature Pressure (bar) Constr. rmsd 3.04087e+02 4.39560e+01 2.18517e-04 DD step 75014999 load imb.: force 22.0% Step Time Lambda 75015000 1500300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21532e+03 1.18712e+04 1.09783e+01 5.06585e+01 -8.99713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39542e+04 -1.51017e+04 -1.23879e+05 3.06934e+04 -9.31856e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -7.40947e+01 1.93675e-04 DD step 75019999 load imb.: force 25.5% Step Time Lambda 75020000 1500400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16995e+03 1.17902e+04 1.60511e+01 8.65244e+01 -8.91759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41278e+04 -1.50566e+04 -1.23298e+05 3.09023e+04 -9.23953e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 4.38932e+01 2.02989e-04 DD step 75024999 load imb.: force 23.3% Step Time Lambda 75025000 1500500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85838e+03 1.20428e+04 1.43128e+01 5.63822e+01 -8.93142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41721e+04 -1.50464e+04 -1.23561e+05 3.08136e+04 -9.27473e+04 Temperature Pressure (bar) Constr. rmsd 3.01791e+02 6.44358e+01 1.99722e-04 DD step 75029999 load imb.: force 26.2% Step Time Lambda 75030000 1500600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06893e+03 1.20466e+04 1.07861e+01 5.58446e+01 -8.90472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43134e+04 -1.51622e+04 -1.23341e+05 3.05245e+04 -9.28163e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 3.29885e+01 1.94072e-04 DD step 75034999 load imb.: force 25.1% Step Time Lambda 75035000 1500700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03521e+03 1.20727e+04 2.07540e+01 7.25297e+01 -8.90636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.51834e+04 -1.23309e+05 3.06097e+04 -9.26994e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -5.68177e-01 2.10383e-04 DD step 75039999 load imb.: force 20.9% Step Time Lambda 75040000 1500800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09511e+03 1.20826e+04 1.20268e+01 5.71702e+01 -8.90555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37684e+04 -1.51957e+04 -1.22773e+05 3.06856e+04 -9.20871e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 1.41454e+01 2.00192e-04 DD step 75044999 load imb.: force 27.3% Step Time Lambda 75045000 1500900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05295e+03 1.17763e+04 1.31034e+01 4.70840e+01 -8.92039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34853e+04 -1.49580e+04 -1.22758e+05 3.11046e+04 -9.16532e+04 Temperature Pressure (bar) Constr. rmsd 3.04642e+02 -7.51541e+01 2.01437e-04 DD step 75049999 load imb.: force 27.4% Step Time Lambda 75050000 1501000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03000e+03 1.17848e+04 1.18551e+01 6.27361e+01 -8.92340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35820e+04 -1.49220e+04 -1.22849e+05 3.07550e+04 -9.20936e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 6.02779e+01 1.85273e-04 DD step 75054999 load imb.: force 20.1% Step Time Lambda 75055000 1501100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07686e+03 1.20057e+04 2.03372e+01 5.83455e+01 -8.87931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45621e+04 -1.51180e+04 -1.23312e+05 3.04937e+04 -9.28183e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 4.28843e+01 2.03496e-04 DD step 75059999 load imb.: force 25.6% Step Time Lambda 75060000 1501200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90978e+03 1.17886e+04 2.23781e+01 6.43506e+01 -8.95891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35468e+04 -1.49313e+04 -1.23282e+05 3.04737e+04 -9.28084e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 6.41625e+01 1.98754e-04 DD step 75064999 load imb.: force 20.6% Step Time Lambda 75065000 1501300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09574e+03 1.20033e+04 1.41135e+01 5.91043e+01 -8.93187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45227e+04 -1.50044e+04 -1.23674e+05 3.12066e+04 -9.24670e+04 Temperature Pressure (bar) Constr. rmsd 3.05641e+02 1.96127e+01 2.03807e-04 DD step 75069999 load imb.: force 24.2% Step Time Lambda 75070000 1501400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92976e+03 1.19712e+04 1.89291e+01 5.86136e+01 -8.94160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41396e+04 -1.51047e+04 -1.23682e+05 3.09852e+04 -9.26966e+04 Temperature Pressure (bar) Constr. rmsd 3.03472e+02 4.73230e+01 1.93152e-04 DD step 75074999 load imb.: force 28.3% Step Time Lambda 75075000 1501500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88380e+03 1.18880e+04 1.66661e+01 5.15211e+01 -8.89810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47273e+04 -1.51292e+04 -1.23998e+05 3.08470e+04 -9.31506e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 -4.33107e+01 2.01631e-04 DD step 75079999 load imb.: force 24.9% Step Time Lambda 75080000 1501600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89063e+03 1.18062e+04 1.46690e+01 4.29815e+01 -8.87441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33878e+04 -1.49768e+04 -1.22354e+05 3.02536e+04 -9.21006e+04 Temperature Pressure (bar) Constr. rmsd 2.96307e+02 -1.05722e+02 1.98299e-04 DD step 75084999 load imb.: force 23.1% Step Time Lambda 75085000 1501700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.18736e+04 1.20176e+01 9.30504e+01 -8.90858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35066e+04 -1.49222e+04 -1.22460e+05 3.03787e+04 -9.20813e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -1.29504e+01 2.00118e-04 DD step 75089999 load imb.: force 25.8% Step Time Lambda 75090000 1501800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88891e+03 1.19993e+04 1.63928e+01 4.50360e+01 -8.92383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43386e+04 -1.49653e+04 -1.23593e+05 3.06558e+04 -9.29368e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 7.67927e+01 1.91361e-04 DD step 75094999 load imb.: force 22.0% Step Time Lambda 75095000 1501900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05990e+03 1.18711e+04 2.37050e+01 5.62325e+01 -8.93156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38390e+04 -1.50365e+04 -1.23180e+05 3.07468e+04 -9.24333e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 -6.77467e+01 1.91994e-04 DD step 75099999 load imb.: force 24.4% Step Time Lambda 75100000 1502000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08094e+03 1.20581e+04 9.32530e+00 7.09597e+01 -8.93624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41371e+04 -1.50928e+04 -1.23373e+05 3.03432e+04 -9.30298e+04 Temperature Pressure (bar) Constr. rmsd 2.97185e+02 1.18103e+00 1.93211e-04 DD step 75104999 load imb.: force 25.0% Step Time Lambda 75105000 1502100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96157e+03 1.20528e+04 1.64595e+01 5.02498e+01 -8.87962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38463e+04 -1.49711e+04 -1.22533e+05 3.12225e+04 -9.13101e+04 Temperature Pressure (bar) Constr. rmsd 3.05796e+02 1.03738e+02 1.99897e-04 DD step 75109999 load imb.: force 26.6% Step Time Lambda 75110000 1502200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99234e+03 1.17584e+04 1.83259e+01 5.57924e+01 -8.89535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35512e+04 -1.50543e+04 -1.22734e+05 3.08422e+04 -9.18919e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 -1.89875e+01 1.95956e-04 DD step 75114999 load imb.: force 28.0% Step Time Lambda 75115000 1502300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14009e+03 1.20773e+04 1.58484e+01 6.39753e+01 -8.97697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37410e+04 -1.50815e+04 -1.23295e+05 3.03137e+04 -9.29812e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 -1.35106e+00 1.89619e-04 DD step 75119999 load imb.: force 32.0% Step Time Lambda 75120000 1502400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05239e+03 1.17378e+04 1.38852e+01 6.44329e+01 -8.91885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40430e+04 -1.50076e+04 -1.23371e+05 3.07144e+04 -9.26561e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 -1.70727e+01 1.82820e-04 DD step 75124999 load imb.: force 29.5% Step Time Lambda 75125000 1502500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11035e+03 1.17819e+04 1.80274e+01 7.07680e+01 -8.92886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37234e+04 -1.49730e+04 -1.23004e+05 3.06229e+04 -9.23810e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 -1.76489e+01 1.92714e-04 DD step 75129999 load imb.: force 26.4% Step Time Lambda 75130000 1502600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92212e+03 1.19599e+04 1.45803e+01 4.92873e+01 -8.84589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42023e+04 -1.51654e+04 -1.22881e+05 3.03150e+04 -9.25657e+04 Temperature Pressure (bar) Constr. rmsd 2.96909e+02 -1.69560e+01 1.90123e-04 DD step 75134999 load imb.: force 22.9% Step Time Lambda 75135000 1502700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90570e+03 1.18564e+04 5.89743e+00 5.73215e+01 -8.94900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39030e+04 -1.50930e+04 -1.23661e+05 3.04079e+04 -9.32528e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 3.38329e+01 1.87843e-04 DD step 75139999 load imb.: force 28.7% Step Time Lambda 75140000 1502800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01366e+03 1.18604e+04 1.64590e+01 8.43031e+01 -8.92761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38120e+04 -1.48715e+04 -1.22985e+05 3.05190e+04 -9.24659e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 3.06413e+01 1.98754e-04 DD step 75144999 load imb.: force 23.8% Step Time Lambda 75145000 1502900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89738e+03 1.17103e+04 1.51204e+01 7.38957e+01 -8.90741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37188e+04 -1.47798e+04 -1.22876e+05 3.11839e+04 -9.16921e+04 Temperature Pressure (bar) Constr. rmsd 3.05418e+02 2.97172e+01 1.96708e-04 DD step 75149999 load imb.: force 26.4% Step Time Lambda 75150000 1503000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08506e+03 1.18724e+04 2.34534e+01 6.11352e+01 -8.91187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43328e+04 -1.51584e+04 -1.23568e+05 3.11974e+04 -9.23703e+04 Temperature Pressure (bar) Constr. rmsd 3.05551e+02 -8.15532e+00 2.08847e-04 DD step 75154999 load imb.: force 21.4% Step Time Lambda 75155000 1503100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03537e+03 1.21709e+04 1.49543e+01 5.30710e+01 -8.91596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44239e+04 -1.52220e+04 -1.23531e+05 3.09103e+04 -9.26209e+04 Temperature Pressure (bar) Constr. rmsd 3.02739e+02 -4.66687e+01 1.83926e-04 DD step 75159999 load imb.: force 21.7% Step Time Lambda 75160000 1503200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95413e+03 1.19150e+04 1.45525e+01 5.39390e+01 -8.84824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.49800e+04 -1.22693e+05 3.08252e+04 -9.18682e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 5.03225e+01 1.98601e-04 DD step 75164999 load imb.: force 21.6% Step Time Lambda 75165000 1503300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02560e+03 1.17161e+04 1.99226e+01 6.14595e+01 -8.91949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34517e+04 -1.48069e+04 -1.22630e+05 3.04559e+04 -9.21746e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 2.02086e+00 1.97237e-04 DD step 75169999 load imb.: force 23.1% Step Time Lambda 75170000 1503400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15850e+03 1.17054e+04 1.74177e+01 5.19724e+01 -8.92495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36782e+04 -1.48856e+04 -1.22880e+05 3.07958e+04 -9.20843e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 2.95220e+01 1.95586e-04 DD step 75174999 load imb.: force 22.0% Step Time Lambda 75175000 1503500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09541e+03 1.19438e+04 2.06308e+01 7.02522e+01 -8.95929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40485e+04 -1.51977e+04 -1.23709e+05 2.99486e+04 -9.37604e+04 Temperature Pressure (bar) Constr. rmsd 2.93320e+02 3.85177e+01 1.93252e-04 DD step 75179999 load imb.: force 29.5% Step Time Lambda 75180000 1503600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94076e+03 1.18454e+04 9.74582e+00 4.98408e+01 -8.93563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38164e+04 -1.51957e+04 -1.23523e+05 3.07289e+04 -9.27937e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 4.06538e+01 1.98962e-04 DD step 75184999 load imb.: force 24.7% Step Time Lambda 75185000 1503700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99477e+03 1.20310e+04 1.62215e+01 7.58594e+01 -8.95996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43145e+04 -1.50601e+04 -1.23856e+05 3.04582e+04 -9.33982e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -2.91442e+01 2.05378e-04 DD step 75189999 load imb.: force 26.9% Step Time Lambda 75190000 1503800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90833e+03 1.19543e+04 2.80109e+01 5.59511e+01 -8.97166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37614e+04 -1.51170e+04 -1.23648e+05 3.03218e+04 -9.33266e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 -6.06491e+01 1.96962e-04 DD step 75194999 load imb.: force 26.0% Step Time Lambda 75195000 1503900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03456e+03 1.19559e+04 1.78424e+01 5.44685e+01 -9.01203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35093e+04 -1.50264e+04 -1.23593e+05 3.09235e+04 -9.26697e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 -5.49131e+01 1.89015e-04 DD step 75199999 load imb.: force 22.4% Step Time Lambda 75200000 1504000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13462e+03 1.18483e+04 9.74589e+00 5.95799e+01 -8.93352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.51200e+04 -1.24009e+05 3.05526e+04 -9.34564e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 -1.42227e+01 1.96496e-04 DD step 75204999 load imb.: force 20.4% Step Time Lambda 75205000 1504100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11410e+03 1.20217e+04 2.63258e+01 3.90398e+01 -8.92668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43659e+04 -1.51479e+04 -1.23579e+05 3.04470e+04 -9.31324e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 1.95819e+01 1.93497e-04 DD step 75209999 load imb.: force 28.6% Step Time Lambda 75210000 1504200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08915e+03 1.19577e+04 1.00429e+01 5.74588e+01 -8.89308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.51877e+04 -1.23225e+05 3.09464e+04 -9.22781e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 4.14718e+01 2.02286e-04 DD step 75214999 load imb.: force 20.9% Step Time Lambda 75215000 1504300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23897e+03 1.19340e+04 2.54698e+01 7.95717e+01 -8.90558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45537e+04 -1.52463e+04 -1.23578e+05 3.00581e+04 -9.35197e+04 Temperature Pressure (bar) Constr. rmsd 2.94392e+02 2.46056e+01 1.87518e-04 DD step 75219999 load imb.: force 30.0% Step Time Lambda 75220000 1504400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14742e+03 1.20135e+04 3.10358e+01 5.57385e+01 -8.95176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40702e+04 -1.51580e+04 -1.23498e+05 3.12959e+04 -9.22023e+04 Temperature Pressure (bar) Constr. rmsd 3.06516e+02 3.51173e+01 2.01689e-04 DD step 75224999 load imb.: force 23.1% Step Time Lambda 75225000 1504500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99865e+03 1.17236e+04 1.16973e+01 5.20599e+01 -8.93205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34502e+04 -1.47725e+04 -1.22757e+05 3.08898e+04 -9.18675e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 4.10866e+01 1.96325e-04 DD step 75229999 load imb.: force 21.0% Step Time Lambda 75230000 1504600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08359e+03 1.19354e+04 2.14669e+01 4.08119e+01 -8.95775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39063e+04 -1.51029e+04 -1.23505e+05 3.04311e+04 -9.30743e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 -6.58619e+01 1.94511e-04 DD step 75234999 load imb.: force 28.9% Step Time Lambda 75235000 1504700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00903e+03 1.19383e+04 2.09960e+01 7.29050e+01 -8.93312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40634e+04 -1.50133e+04 -1.23367e+05 3.04879e+04 -9.28788e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 1.75297e+01 1.79592e-04 DD step 75239999 load imb.: force 19.9% Step Time Lambda 75240000 1504800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24466e+03 1.21288e+04 1.82195e+01 8.05941e+01 -8.92047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43349e+04 -1.53496e+04 -1.23417e+05 3.03442e+04 -9.30728e+04 Temperature Pressure (bar) Constr. rmsd 2.97194e+02 8.24337e+01 1.96161e-04 DD step 75244999 load imb.: force 23.9% Step Time Lambda 75245000 1504900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10454e+03 1.19749e+04 9.48174e+00 7.11231e+01 -8.96276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43978e+04 -1.50408e+04 -1.23906e+05 3.02575e+04 -9.36486e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 -2.03138e+01 1.90975e-04 DD step 75249999 load imb.: force 22.1% Step Time Lambda 75250000 1505000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04763e+03 1.18546e+04 8.06742e+00 6.61551e+01 -8.93578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40945e+04 -1.49778e+04 -1.23454e+05 3.07187e+04 -9.27349e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 7.28192e+01 1.99898e-04 DD step 75254999 load imb.: force 24.3% Step Time Lambda 75255000 1505100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86492e+03 1.18265e+04 2.00558e+01 6.02914e+01 -8.92205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39671e+04 -1.48943e+04 -1.23310e+05 3.03276e+04 -9.29825e+04 Temperature Pressure (bar) Constr. rmsd 2.97032e+02 1.79616e-01 1.99623e-04 DD step 75259999 load imb.: force 22.6% Step Time Lambda 75260000 1505200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22422e+03 1.19048e+04 1.03466e+01 7.77313e+01 -8.94491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40898e+04 -1.50444e+04 -1.23366e+05 3.07705e+04 -9.25957e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 7.71119e+01 2.01212e-04 DD step 75264999 load imb.: force 24.8% Step Time Lambda 75265000 1505300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71547e+03 1.19296e+04 6.80418e+00 5.74703e+01 -8.93780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34275e+04 -1.49155e+04 -1.23012e+05 3.05355e+04 -9.24761e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 -2.85038e+01 2.02462e-04 DD step 75269999 load imb.: force 26.7% Step Time Lambda 75270000 1505400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01133e+03 1.19256e+04 1.30268e+01 6.83792e+01 -8.96750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40348e+04 -1.51171e+04 -1.23809e+05 3.07133e+04 -9.30952e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 2.77826e+01 1.99258e-04 DD step 75274999 load imb.: force 26.5% Step Time Lambda 75275000 1505500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07304e+03 1.19971e+04 1.51954e+01 5.03542e+01 -8.90601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.53137e+04 -1.23637e+05 3.04833e+04 -9.31534e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 4.57026e+01 1.90150e-04 DD step 75279999 load imb.: force 24.4% Step Time Lambda 75280000 1505600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93360e+03 1.17715e+04 2.35302e+01 6.33692e+01 -8.99194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41136e+04 -1.50365e+04 -1.24278e+05 3.09757e+04 -9.33018e+04 Temperature Pressure (bar) Constr. rmsd 3.03380e+02 6.08206e+01 2.00729e-04 DD step 75284999 load imb.: force 22.8% Step Time Lambda 75285000 1505700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95204e+03 1.19541e+04 2.37270e+01 7.25778e+01 -8.93526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40621e+04 -1.49577e+04 -1.23370e+05 3.07083e+04 -9.26616e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 -1.05525e+02 1.95638e-04 DD step 75289999 load imb.: force 23.5% Step Time Lambda 75290000 1505800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08891e+03 1.18768e+04 1.17193e+01 6.86540e+01 -8.98207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37269e+04 -1.49919e+04 -1.23493e+05 3.06101e+04 -9.28833e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 -5.25592e+01 1.89561e-04 DD step 75294999 load imb.: force 24.4% Step Time Lambda 75295000 1505900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93724e+03 1.16900e+04 1.35381e+01 5.39327e+01 -8.89553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34573e+04 -1.49820e+04 -1.22700e+05 3.06779e+04 -9.20219e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 6.22596e+01 1.91279e-04 DD step 75299999 load imb.: force 26.1% Step Time Lambda 75300000 1506000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08200e+03 1.17687e+04 1.09934e+01 6.07016e+01 -8.94977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33042e+04 -1.50431e+04 -1.22923e+05 3.03468e+04 -9.25758e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 -6.45749e+01 1.89427e-04 DD step 75304999 load imb.: force 22.0% Step Time Lambda 75305000 1506100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13429e+03 1.18315e+04 1.84900e+01 5.61602e+01 -8.88063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35130e+04 -1.49149e+04 -1.22194e+05 3.01611e+04 -9.20327e+04 Temperature Pressure (bar) Constr. rmsd 2.95401e+02 -4.71707e+01 2.07469e-04 DD step 75309999 load imb.: force 22.8% Step Time Lambda 75310000 1506200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12422e+03 1.18854e+04 3.28797e+01 4.15640e+01 -8.90510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41002e+04 -1.49368e+04 -1.23004e+05 3.04272e+04 -9.25767e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 1.15532e+01 1.96500e-04 DD step 75314999 load imb.: force 24.2% Step Time Lambda 75315000 1506300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04106e+03 1.18269e+04 1.89804e+01 5.94286e+01 -8.96018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35146e+04 -1.49954e+04 -1.23165e+05 3.08673e+04 -9.22982e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 -9.78683e+00 2.02519e-04 DD step 75319999 load imb.: force 25.7% Step Time Lambda 75320000 1506400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20846e+03 1.15817e+04 1.94830e+01 6.38618e+01 -8.96672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34468e+04 -1.49299e+04 -1.23170e+05 3.06733e+04 -9.24971e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 5.57721e+01 2.00509e-04 DD step 75324999 load imb.: force 29.0% Step Time Lambda 75325000 1506500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04665e+03 1.20303e+04 2.73683e+01 5.45161e+01 -8.93877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44112e+04 -1.50258e+04 -1.23666e+05 3.09342e+04 -9.27316e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 9.29870e+00 1.91897e-04 DD step 75329999 load imb.: force 22.6% Step Time Lambda 75330000 1506600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10129e+03 1.20170e+04 1.46516e+01 3.45540e+01 -8.88094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45553e+04 -1.52932e+04 -1.23490e+05 3.06137e+04 -9.28767e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 7.69877e+01 1.91629e-04 DD step 75334999 load imb.: force 24.8% Step Time Lambda 75335000 1506700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11864e+03 1.16390e+04 9.97169e+00 4.45152e+01 -8.96126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35826e+04 -1.49675e+04 -1.23351e+05 3.04287e+04 -9.29219e+04 Temperature Pressure (bar) Constr. rmsd 2.98022e+02 6.72381e+01 1.98350e-04 DD step 75339999 load imb.: force 25.3% Step Time Lambda 75340000 1506800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11228e+03 1.16880e+04 1.78699e+01 4.94512e+01 -8.92429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36580e+04 -1.50809e+04 -1.23114e+05 3.07461e+04 -9.23682e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 1.33013e+02 1.97971e-04 DD step 75344999 load imb.: force 23.7% Step Time Lambda 75345000 1506900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21293e+03 1.18527e+04 2.23505e+01 7.02649e+01 -8.88296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36784e+04 -1.49594e+04 -1.22309e+05 3.04208e+04 -9.18884e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 -3.11189e+01 1.98397e-04 DD step 75349999 load imb.: force 23.7% Step Time Lambda 75350000 1507000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07365e+03 1.19426e+04 1.17631e+01 5.27768e+01 -8.90221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41879e+04 -1.50976e+04 -1.23227e+05 3.05287e+04 -9.26980e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 3.62425e+01 1.89301e-04 DD step 75354999 load imb.: force 29.8% Step Time Lambda 75355000 1507100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03628e+03 1.20083e+04 9.43003e+00 4.83973e+01 -8.92430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44059e+04 -1.51170e+04 -1.23664e+05 3.00512e+04 -9.36124e+04 Temperature Pressure (bar) Constr. rmsd 2.94325e+02 -7.52001e+01 2.05759e-04 DD step 75359999 load imb.: force 23.7% Step Time Lambda 75360000 1507200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79222e+03 1.18361e+04 1.34680e+01 7.07224e+01 -8.90868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38406e+04 -1.48795e+04 -1.23094e+05 3.07136e+04 -9.23807e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 2.27822e+01 2.08211e-04 DD step 75364999 load imb.: force 22.8% Step Time Lambda 75365000 1507300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93838e+03 1.18211e+04 2.37889e+01 5.42372e+01 -8.92560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36266e+04 -1.50686e+04 -1.23114e+05 3.05727e+04 -9.25411e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 1.45481e+01 1.98274e-04 DD step 75369999 load imb.: force 27.3% Step Time Lambda 75370000 1507400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01968e+03 1.16631e+04 2.38787e+01 5.17497e+01 -8.91969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33662e+04 -1.48946e+04 -1.22699e+05 3.04665e+04 -9.22330e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 1.16690e+02 1.89962e-04 DD step 75374999 load imb.: force 29.7% Step Time Lambda 75375000 1507500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91361e+03 1.19500e+04 3.39517e+01 3.65804e+01 -8.88109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40318e+04 -1.50216e+04 -1.22930e+05 3.03971e+04 -9.25330e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 1.04775e+02 2.02923e-04 DD step 75379999 load imb.: force 25.7% Step Time Lambda 75380000 1507600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18756e+03 1.16354e+04 2.23736e+01 5.17425e+01 -8.97306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36735e+04 -1.49620e+04 -1.23469e+05 3.06219e+04 -9.28472e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 -4.99782e+01 2.06475e-04 DD step 75384999 load imb.: force 23.6% Step Time Lambda 75385000 1507700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89726e+03 1.16512e+04 9.80332e+00 8.27594e+01 -8.90120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36862e+04 -1.48890e+04 -1.22946e+05 3.08395e+04 -9.21067e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 4.65603e+01 1.97660e-04 DD step 75389999 load imb.: force 26.4% Step Time Lambda 75390000 1507800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15531e+03 1.19592e+04 2.63614e+01 5.53270e+01 -8.96912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39688e+04 -1.50318e+04 -1.23496e+05 3.06426e+04 -9.28530e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 6.33789e+01 2.07217e-04 DD step 75394999 load imb.: force 26.6% Step Time Lambda 75395000 1507900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08592e+03 1.17848e+04 1.27440e+01 7.70708e+01 -8.90122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44170e+04 -1.50219e+04 -1.23491e+05 3.00701e+04 -9.34205e+04 Temperature Pressure (bar) Constr. rmsd 2.94510e+02 -8.86146e+00 1.93559e-04 DD step 75399999 load imb.: force 22.5% Step Time Lambda 75400000 1508000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03797e+03 1.21348e+04 8.46557e+00 8.37691e+01 -8.98463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38052e+04 -1.51553e+04 -1.23542e+05 3.14439e+04 -9.20979e+04 Temperature Pressure (bar) Constr. rmsd 3.07965e+02 -2.29834e+00 2.19044e-04 DD step 75404999 load imb.: force 23.4% Step Time Lambda 75405000 1508100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93217e+03 1.17708e+04 1.43885e+01 6.07344e+01 -8.97926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34798e+04 -1.48772e+04 -1.23372e+05 3.06864e+04 -9.26851e+04 Temperature Pressure (bar) Constr. rmsd 3.00546e+02 -4.05432e+01 1.92087e-04 DD step 75409999 load imb.: force 23.6% Step Time Lambda 75410000 1508200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04361e+03 1.18242e+04 8.12914e+00 5.04709e+01 -8.91798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38789e+04 -1.52101e+04 -1.23342e+05 3.08952e+04 -9.24472e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 3.43762e+01 1.83293e-04 DD step 75414999 load imb.: force 26.8% Step Time Lambda 75415000 1508300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11394e+03 1.17236e+04 1.64595e+01 6.04035e+01 -8.95608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40926e+04 -1.49853e+04 -1.23724e+05 3.10824e+04 -9.26418e+04 Temperature Pressure (bar) Constr. rmsd 3.04425e+02 3.97213e+01 1.91102e-04 Writing checkpoint, step 75415640 at Thu Apr 2 22:22:57 2015 DD step 75419999 load imb.: force 24.0% Step Time Lambda 75420000 1508400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04528e+03 1.17588e+04 9.95659e+00 5.03826e+01 -8.95130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36411e+04 -1.50019e+04 -1.23292e+05 3.06268e+04 -9.26649e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 9.44726e+01 1.99237e-04 DD step 75424999 load imb.: force 23.3% Step Time Lambda 75425000 1508500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10451e+03 1.18671e+04 2.26361e+01 6.30896e+01 -8.93941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37957e+04 -1.52259e+04 -1.23358e+05 3.06170e+04 -9.27413e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 -6.57777e+01 1.88433e-04 DD step 75429999 load imb.: force 21.3% Step Time Lambda 75430000 1508600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18037e+03 1.17906e+04 1.64120e+01 5.46593e+01 -8.92988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38634e+04 -1.50096e+04 -1.23130e+05 3.04654e+04 -9.26643e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 -2.94848e+01 1.96677e-04 DD step 75434999 load imb.: force 21.6% Step Time Lambda 75435000 1508700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11356e+03 1.19200e+04 1.21570e+01 8.45584e+01 -8.84695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42488e+04 -1.51136e+04 -1.22702e+05 3.01732e+04 -9.25284e+04 Temperature Pressure (bar) Constr. rmsd 2.95520e+02 1.00076e+01 1.97685e-04 DD step 75439999 load imb.: force 25.4% Step Time Lambda 75440000 1508800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04291e+03 1.18531e+04 1.98954e+01 6.05374e+01 -8.85970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41374e+04 -1.50034e+04 -1.22761e+05 3.09615e+04 -9.17998e+04 Temperature Pressure (bar) Constr. rmsd 3.03241e+02 1.63219e+01 1.88584e-04 DD step 75444999 load imb.: force 23.6% Step Time Lambda 75445000 1508900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10751e+03 1.17783e+04 1.97124e+01 8.56126e+01 -8.97594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37801e+04 -1.50256e+04 -1.23574e+05 3.10507e+04 -9.25233e+04 Temperature Pressure (bar) Constr. rmsd 3.04113e+02 3.65536e+01 1.98373e-04 DD step 75449999 load imb.: force 22.5% Step Time Lambda 75450000 1509000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07510e+03 1.19074e+04 3.62870e+01 7.48160e+01 -8.91871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39393e+04 -1.49685e+04 -1.23001e+05 3.06138e+04 -9.23874e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 -3.06517e+01 1.93215e-04 DD step 75454999 load imb.: force 23.6% Step Time Lambda 75455000 1509100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84511e+03 1.20247e+04 2.23837e+01 4.54633e+01 -8.92746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45411e+04 -1.49918e+04 -1.23870e+05 3.06734e+04 -9.31965e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 1.36260e+01 1.98637e-04 DD step 75459999 load imb.: force 24.0% Step Time Lambda 75460000 1509200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85261e+03 1.19770e+04 1.43130e+01 6.27476e+01 -8.94616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37856e+04 -1.49404e+04 -1.23281e+05 3.02627e+04 -9.30182e+04 Temperature Pressure (bar) Constr. rmsd 2.96396e+02 -2.36338e+01 1.89719e-04 DD step 75464999 load imb.: force 21.9% Step Time Lambda 75465000 1509300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17309e+03 1.19319e+04 2.66262e+01 6.75257e+01 -8.90664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48620e+04 -1.50805e+04 -1.23810e+05 3.08420e+04 -9.29676e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 1.20425e+02 1.94429e-04 DD step 75469999 load imb.: force 24.3% Step Time Lambda 75470000 1509400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00378e+03 1.19311e+04 2.94349e+01 5.26447e+01 -8.93309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39179e+04 -1.49795e+04 -1.23211e+05 3.06063e+04 -9.26051e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 4.99324e+01 2.00521e-04 DD step 75474999 load imb.: force 21.4% Step Time Lambda 75475000 1509500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89396e+03 1.17107e+04 9.19649e+00 5.80573e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35467e+04 -1.50332e+04 -1.23148e+05 3.04080e+04 -9.27396e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 5.53420e+01 1.95972e-04 DD step 75479999 load imb.: force 24.7% Step Time Lambda 75480000 1509600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04947e+03 1.16564e+04 2.01817e+01 7.28852e+01 -8.93466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39740e+04 -1.49154e+04 -1.23437e+05 3.04339e+04 -9.30032e+04 Temperature Pressure (bar) Constr. rmsd 2.98073e+02 3.02280e+01 1.97410e-04 DD step 75484999 load imb.: force 25.3% Step Time Lambda 75485000 1509700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91833e+03 1.19575e+04 9.02397e+00 6.44610e+01 -8.90244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38830e+04 -1.50641e+04 -1.23022e+05 3.03090e+04 -9.27131e+04 Temperature Pressure (bar) Constr. rmsd 2.96849e+02 7.59009e+01 1.92666e-04 DD step 75489999 load imb.: force 21.5% Step Time Lambda 75490000 1509800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23315e+03 1.18493e+04 1.48055e+01 5.43596e+01 -8.90805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42386e+04 -1.50455e+04 -1.23213e+05 3.06133e+04 -9.25997e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 1.16653e+02 1.84912e-04 DD step 75494999 load imb.: force 28.6% Step Time Lambda 75495000 1509900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94636e+03 1.19069e+04 2.39869e+01 6.00149e+01 -8.98576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40743e+04 -1.49509e+04 -1.23946e+05 3.09298e+04 -9.30157e+04 Temperature Pressure (bar) Constr. rmsd 3.02930e+02 1.62723e+01 1.87486e-04 DD step 75499999 load imb.: force 20.5% Step Time Lambda 75500000 1510000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30677e+03 1.19089e+04 1.17728e+01 6.12519e+01 -8.99503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50335e+04 -1.51536e+04 -1.24849e+05 3.09444e+04 -9.39043e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 4.66187e+01 1.90357e-04 DD step 75504999 load imb.: force 24.8% Step Time Lambda 75505000 1510100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94922e+03 1.17808e+04 2.71050e+01 5.51972e+01 -8.89569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34416e+04 -1.48686e+04 -1.22455e+05 3.06925e+04 -9.17624e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 1.34278e+01 2.07269e-04 DD step 75509999 load imb.: force 29.4% Step Time Lambda 75510000 1510200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98678e+03 1.18642e+04 1.62322e+01 6.98254e+01 -8.87796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40820e+04 -1.49394e+04 -1.22864e+05 3.04568e+04 -9.24071e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 1.58686e+01 1.90602e-04 DD step 75514999 load imb.: force 24.2% Step Time Lambda 75515000 1510300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96348e+03 1.19108e+04 1.29744e+01 5.72796e+01 -8.92766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43410e+04 -1.50508e+04 -1.23724e+05 3.08948e+04 -9.28290e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 -8.72650e+01 1.88895e-04 DD step 75519999 load imb.: force 27.9% Step Time Lambda 75520000 1510400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88956e+03 1.19586e+04 1.35212e+01 7.25957e+01 -8.89954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39980e+04 -1.50614e+04 -1.23121e+05 3.05167e+04 -9.26039e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 2.54073e+01 2.00629e-04 DD step 75524999 load imb.: force 24.8% Step Time Lambda 75525000 1510500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96615e+03 1.16649e+04 7.52905e+00 4.95218e+01 -8.90942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30201e+04 -1.48232e+04 -1.22249e+05 3.09212e+04 -9.13281e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 -2.24323e+01 1.91520e-04 DD step 75529999 load imb.: force 25.7% Step Time Lambda 75530000 1510600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15664e+03 1.16271e+04 1.44597e+01 4.51555e+01 -8.94209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32685e+04 -1.49778e+04 -1.22824e+05 3.04637e+04 -9.23601e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 8.20484e+01 1.94268e-04 DD step 75534999 load imb.: force 23.6% Step Time Lambda 75535000 1510700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80297e+03 1.18912e+04 7.50876e+00 6.39469e+01 -8.91486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37009e+04 -1.50565e+04 -1.23140e+05 3.06607e+04 -9.24796e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 3.88733e+01 2.02400e-04 DD step 75539999 load imb.: force 22.3% Step Time Lambda 75540000 1510800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16229e+03 1.20296e+04 2.49806e+01 9.15472e+01 -8.90241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48146e+04 -1.52301e+04 -1.23760e+05 3.08748e+04 -9.28856e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 7.66650e+01 1.93194e-04 DD step 75544999 load imb.: force 22.6% Step Time Lambda 75545000 1510900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92806e+03 1.18760e+04 1.78528e+01 1.04233e+02 -8.93655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36822e+04 -1.48914e+04 -1.23013e+05 3.06189e+04 -9.23941e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 4.65411e+01 1.99716e-04 DD step 75549999 load imb.: force 22.3% Step Time Lambda 75550000 1511000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11903e+03 1.20859e+04 1.31833e+01 5.58009e+01 -8.92508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.50472e+04 -1.23037e+05 3.07869e+04 -9.22498e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 6.38562e+01 2.01165e-04 DD step 75554999 load imb.: force 20.6% Step Time Lambda 75555000 1511100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94980e+03 1.18366e+04 2.70250e+01 5.58638e+01 -8.98339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36161e+04 -1.50188e+04 -1.23600e+05 3.09671e+04 -9.26325e+04 Temperature Pressure (bar) Constr. rmsd 3.03296e+02 5.22979e+01 1.96377e-04 DD step 75559999 load imb.: force 24.3% Step Time Lambda 75560000 1511200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99325e+03 1.19136e+04 2.46232e+01 8.27353e+01 -8.93603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38773e+04 -1.50228e+04 -1.23246e+05 3.01721e+04 -9.30740e+04 Temperature Pressure (bar) Constr. rmsd 2.95509e+02 -1.02669e+01 1.86765e-04 DD step 75564999 load imb.: force 25.7% Step Time Lambda 75565000 1511300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94511e+03 1.18674e+04 1.50156e+01 5.86544e+01 -8.86060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35016e+04 -1.50478e+04 -1.22269e+05 3.05518e+04 -9.17174e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 -8.52158e+01 1.99593e-04 DD step 75569999 load imb.: force 29.1% Step Time Lambda 75570000 1511400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29807e+03 1.20951e+04 2.63323e+01 6.07306e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.51242e+04 -1.22848e+05 3.10489e+04 -9.17994e+04 Temperature Pressure (bar) Constr. rmsd 3.04097e+02 1.12557e+02 2.06879e-04 DD step 75574999 load imb.: force 25.7% Step Time Lambda 75575000 1511500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23335e+03 1.19538e+04 1.49699e+01 5.35055e+01 -8.93650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38946e+04 -1.50932e+04 -1.23097e+05 3.07111e+04 -9.23860e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 -3.52106e+00 1.95744e-04 DD step 75579999 load imb.: force 22.7% Step Time Lambda 75580000 1511600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95862e+03 1.18972e+04 2.16411e+01 6.16025e+01 -8.94086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41994e+04 -1.50848e+04 -1.23754e+05 3.09776e+04 -9.27761e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 -1.48878e+01 1.92433e-04 DD step 75584999 load imb.: force 24.4% Step Time Lambda 75585000 1511700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96340e+03 1.21493e+04 2.08043e+01 5.79989e+01 -8.99065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38177e+04 -1.51614e+04 -1.23694e+05 3.12194e+04 -9.24746e+04 Temperature Pressure (bar) Constr. rmsd 3.05767e+02 -2.63966e+01 1.90292e-04 DD step 75589999 load imb.: force 24.2% Step Time Lambda 75590000 1511800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97047e+03 1.19321e+04 2.19729e+01 6.99491e+01 -8.93290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43488e+04 -1.49938e+04 -1.23677e+05 3.05646e+04 -9.31126e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -4.22868e+01 2.04516e-04 DD step 75594999 load imb.: force 24.2% Step Time Lambda 75595000 1511900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08336e+03 1.19402e+04 3.23216e+01 6.34560e+01 -8.93500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39741e+04 -1.49621e+04 -1.23167e+05 3.04933e+04 -9.26735e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 -1.68606e+01 1.73966e-04 DD step 75599999 load imb.: force 23.1% Step Time Lambda 75600000 1512000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28113e+03 1.17838e+04 2.15164e+01 7.75592e+01 -8.92573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39100e+04 -1.50615e+04 -1.23065e+05 3.10491e+04 -9.20158e+04 Temperature Pressure (bar) Constr. rmsd 3.04098e+02 -4.15159e+00 1.97517e-04 DD step 75604999 load imb.: force 24.8% Step Time Lambda 75605000 1512100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25793e+03 1.20642e+04 3.28848e+01 6.31796e+01 -8.92664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40117e+04 -1.52457e+04 -1.23106e+05 3.09996e+04 -9.21060e+04 Temperature Pressure (bar) Constr. rmsd 3.03613e+02 -5.14134e+01 1.94456e-04 DD step 75609999 load imb.: force 21.4% Step Time Lambda 75610000 1512200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04044e+03 1.18363e+04 2.85271e+01 6.62591e+01 -9.01467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36262e+04 -1.50437e+04 -1.23845e+05 3.02908e+04 -9.35543e+04 Temperature Pressure (bar) Constr. rmsd 2.96672e+02 6.08320e+01 1.94821e-04 DD step 75614999 load imb.: force 21.1% Step Time Lambda 75615000 1512300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00249e+03 1.18621e+04 2.09231e+01 6.63363e+01 -8.96526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39063e+04 -1.48845e+04 -1.23492e+05 3.00729e+04 -9.34187e+04 Temperature Pressure (bar) Constr. rmsd 2.94537e+02 -4.14723e+01 1.85494e-04 DD step 75619999 load imb.: force 25.8% Step Time Lambda 75620000 1512400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95822e+03 1.18605e+04 1.83878e+01 7.33956e+01 -8.95772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37802e+04 -1.50529e+04 -1.23500e+05 3.03226e+04 -9.31771e+04 Temperature Pressure (bar) Constr. rmsd 2.96983e+02 -6.98439e+01 1.92730e-04 DD step 75624999 load imb.: force 26.1% Step Time Lambda 75625000 1512500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91001e+03 1.19924e+04 1.52126e+01 7.21139e+01 -8.94895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39587e+04 -1.50405e+04 -1.23499e+05 3.02127e+04 -9.32861e+04 Temperature Pressure (bar) Constr. rmsd 2.95907e+02 -6.09731e+01 1.85508e-04 DD step 75629999 load imb.: force 25.1% Step Time Lambda 75630000 1512600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99545e+03 1.19379e+04 1.99359e+01 5.08719e+01 -8.93862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40220e+04 -1.50292e+04 -1.23433e+05 3.09787e+04 -9.24545e+04 Temperature Pressure (bar) Constr. rmsd 3.03409e+02 -6.27848e+01 2.03287e-04 DD step 75634999 load imb.: force 27.3% Step Time Lambda 75635000 1512700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04803e+03 1.21046e+04 1.71655e+01 7.08611e+01 -8.94246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33469e+04 -1.49226e+04 -1.22453e+05 3.08974e+04 -9.15560e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 -5.03030e+01 2.01947e-04 DD step 75639999 load imb.: force 27.2% Step Time Lambda 75640000 1512800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00868e+03 1.19597e+04 1.35695e+01 4.70915e+01 -8.92420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35951e+04 -1.48855e+04 -1.22694e+05 3.05400e+04 -9.21536e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -1.41734e+01 2.00527e-04 DD step 75644999 load imb.: force 28.7% Step Time Lambda 75645000 1512900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00577e+03 1.18658e+04 2.85921e+01 5.52804e+01 -8.93267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31723e+04 -1.49579e+04 -1.22501e+05 3.06588e+04 -9.18427e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 1.15582e+02 1.99587e-04 DD step 75649999 load imb.: force 26.4% Step Time Lambda 75650000 1513000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15059e+03 1.19559e+04 2.77324e+01 6.04361e+01 -8.95511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39801e+04 -1.50211e+04 -1.23358e+05 3.01213e+04 -9.32364e+04 Temperature Pressure (bar) Constr. rmsd 2.95011e+02 -1.44864e+00 1.85879e-04 DD step 75654999 load imb.: force 24.9% Step Time Lambda 75655000 1513100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02488e+03 1.20411e+04 2.87864e+01 6.88973e+01 -8.90824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41226e+04 -1.50837e+04 -1.23125e+05 3.01735e+04 -9.29515e+04 Temperature Pressure (bar) Constr. rmsd 2.95523e+02 6.51333e+01 1.92955e-04 DD step 75659999 load imb.: force 31.1% Step Time Lambda 75660000 1513200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90125e+03 1.21437e+04 3.04941e+01 5.44688e+01 -8.95133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39773e+04 -1.51046e+04 -1.23465e+05 3.06590e+04 -9.28063e+04 Temperature Pressure (bar) Constr. rmsd 3.00278e+02 -5.65476e+01 1.97054e-04 DD step 75664999 load imb.: force 24.4% Step Time Lambda 75665000 1513300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11153e+03 1.18929e+04 2.00351e+01 5.39245e+01 -8.97120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35044e+04 -1.50189e+04 -1.23157e+05 3.04818e+04 -9.26752e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 2.73763e+01 2.02247e-04 DD step 75669999 load imb.: force 21.3% Step Time Lambda 75670000 1513400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08504e+03 1.18996e+04 2.07744e+01 7.77390e+01 -8.89972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39179e+04 -1.49932e+04 -1.22825e+05 3.09575e+04 -9.18677e+04 Temperature Pressure (bar) Constr. rmsd 3.03201e+02 1.24162e+02 1.86552e-04 DD step 75674999 load imb.: force 27.0% Step Time Lambda 75675000 1513500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11086e+03 1.17965e+04 2.29734e+01 6.07354e+01 -8.95852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44086e+04 -1.51656e+04 -1.24168e+05 3.03448e+04 -9.38235e+04 Temperature Pressure (bar) Constr. rmsd 2.97200e+02 8.16798e+01 1.87768e-04 DD step 75679999 load imb.: force 23.8% Step Time Lambda 75680000 1513600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13538e+03 1.18620e+04 2.35189e+01 4.99370e+01 -8.91322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40997e+04 -1.51699e+04 -1.23331e+05 3.03259e+04 -9.30050e+04 Temperature Pressure (bar) Constr. rmsd 2.97015e+02 1.36593e+01 2.09412e-04 DD step 75684999 load imb.: force 25.3% Step Time Lambda 75685000 1513700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97435e+03 1.18692e+04 3.14408e+01 6.26008e+01 -8.85806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32727e+04 -1.49760e+04 -1.21892e+05 3.01864e+04 -9.17054e+04 Temperature Pressure (bar) Constr. rmsd 2.95649e+02 -1.00286e+02 2.03166e-04 DD step 75689999 load imb.: force 24.9% Step Time Lambda 75690000 1513800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94274e+03 1.20291e+04 2.42119e+01 9.16857e+01 -8.90663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43443e+04 -1.52168e+04 -1.23540e+05 3.10578e+04 -9.24819e+04 Temperature Pressure (bar) Constr. rmsd 3.04184e+02 -6.39116e+00 1.95684e-04 DD step 75694999 load imb.: force 24.3% Step Time Lambda 75695000 1513900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83174e+03 1.18970e+04 1.65834e+01 5.36793e+01 -8.87514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35168e+04 -1.49169e+04 -1.22386e+05 3.10842e+04 -9.13019e+04 Temperature Pressure (bar) Constr. rmsd 3.04442e+02 -3.46866e+00 1.96520e-04 DD step 75699999 load imb.: force 26.3% Step Time Lambda 75700000 1514000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98763e+03 1.19866e+04 1.42969e+01 4.81054e+01 -8.88023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40263e+04 -1.50065e+04 -1.22798e+05 3.04257e+04 -9.23728e+04 Temperature Pressure (bar) Constr. rmsd 2.97992e+02 -2.63013e-01 1.89399e-04 DD step 75704999 load imb.: force 24.3% Step Time Lambda 75705000 1514100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98109e+03 1.18662e+04 2.48863e+01 5.32722e+01 -8.88202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42586e+04 -1.50512e+04 -1.23205e+05 3.06946e+04 -9.25099e+04 Temperature Pressure (bar) Constr. rmsd 3.00626e+02 9.83762e+00 2.08421e-04 DD step 75709999 load imb.: force 27.4% Step Time Lambda 75710000 1514200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11236e+03 1.16476e+04 1.15446e+01 5.21516e+01 -8.95678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35715e+04 -1.48489e+04 -1.23165e+05 3.02518e+04 -9.29127e+04 Temperature Pressure (bar) Constr. rmsd 2.96290e+02 1.70617e+01 1.86284e-04 DD step 75714999 load imb.: force 23.6% Step Time Lambda 75715000 1514300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30592e+03 1.18458e+04 2.62511e+01 7.92354e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44241e+04 -1.51660e+04 -1.23678e+05 3.04000e+04 -9.32779e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 6.05765e+01 1.98345e-04 DD step 75719999 load imb.: force 23.7% Step Time Lambda 75720000 1514400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84147e+03 1.18728e+04 1.89460e+01 6.47049e+01 -8.95177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36372e+04 -1.49881e+04 -1.23345e+05 3.08043e+04 -9.25408e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 -6.18695e+01 1.84703e-04 DD step 75724999 load imb.: force 30.6% Step Time Lambda 75725000 1514500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18311e+03 1.19068e+04 3.15200e+01 4.57829e+01 -8.94392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42989e+04 -1.50434e+04 -1.23614e+05 3.08447e+04 -9.27696e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -8.07690e+01 1.90207e-04 DD step 75729999 load imb.: force 21.1% Step Time Lambda 75730000 1514600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88346e+03 1.18795e+04 2.51834e+01 6.61707e+01 -8.88253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42251e+04 -1.48971e+04 -1.23093e+05 3.05282e+04 -9.25651e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 1.29305e+01 2.02212e-04 DD step 75734999 load imb.: force 20.4% Step Time Lambda 75735000 1514700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97291e+03 1.18251e+04 1.52655e+01 5.97666e+01 -8.89068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38822e+04 -1.50118e+04 -1.22928e+05 3.07506e+04 -9.21771e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 1.11801e+02 2.03276e-04 DD step 75739999 load imb.: force 26.7% Step Time Lambda 75740000 1514800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15539e+03 1.17260e+04 1.11768e+01 5.79001e+01 -8.95430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37735e+04 -1.48785e+04 -1.23245e+05 3.09217e+04 -9.23228e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 3.04017e+01 2.04059e-04 DD step 75744999 load imb.: force 25.9% Step Time Lambda 75745000 1514900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17757e+03 1.20461e+04 2.11103e+01 7.83308e+01 -8.88306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42160e+04 -1.52014e+04 -1.22925e+05 3.09834e+04 -9.19415e+04 Temperature Pressure (bar) Constr. rmsd 3.03455e+02 1.04571e+01 1.93635e-04 DD step 75749999 load imb.: force 22.2% Step Time Lambda 75750000 1515000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16496e+03 1.20306e+04 3.02608e+01 6.82443e+01 -8.97470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.50932e+04 -1.23751e+05 3.06960e+04 -9.30552e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 6.11054e+01 1.93526e-04 DD step 75754999 load imb.: force 22.5% Step Time Lambda 75755000 1515100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05579e+03 1.18006e+04 2.75881e+01 7.11479e+01 -8.93068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34375e+04 -1.49583e+04 -1.22747e+05 3.09300e+04 -9.18174e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 6.95132e+01 2.00401e-04 DD step 75759999 load imb.: force 21.7% Step Time Lambda 75760000 1515200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99012e+03 1.19222e+04 1.96151e+01 6.89116e+01 -9.02809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36118e+04 -1.50262e+04 -1.23918e+05 3.05568e+04 -9.33613e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 -9.90383e+01 1.93103e-04 DD step 75764999 load imb.: force 23.0% Step Time Lambda 75765000 1515300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87027e+03 1.19491e+04 2.78686e+01 7.88969e+01 -8.92900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38034e+04 -1.48167e+04 -1.22984e+05 3.08955e+04 -9.20884e+04 Temperature Pressure (bar) Constr. rmsd 3.02594e+02 5.35158e+00 1.96667e-04 DD step 75769999 load imb.: force 25.2% Step Time Lambda 75770000 1515400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99468e+03 1.20009e+04 1.51949e+01 5.97956e+01 -8.94476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45404e+04 -1.50641e+04 -1.23981e+05 3.02050e+04 -9.37764e+04 Temperature Pressure (bar) Constr. rmsd 2.95831e+02 6.81074e+01 2.00039e-04 DD step 75774999 load imb.: force 22.9% Step Time Lambda 75775000 1515500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24401e+03 1.18563e+04 2.78712e+01 5.89322e+01 -8.97142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32851e+04 -1.49613e+04 -1.22774e+05 3.03466e+04 -9.24270e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 3.98419e+00 1.94850e-04 DD step 75779999 load imb.: force 23.8% Step Time Lambda 75780000 1515600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13268e+03 1.17736e+04 2.77692e+01 6.24500e+01 -8.94591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44458e+04 -1.50318e+04 -1.23940e+05 3.06935e+04 -9.32467e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 8.78947e+01 1.99093e-04 DD step 75784999 load imb.: force 26.8% Step Time Lambda 75785000 1515700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01989e+03 1.20557e+04 2.39653e+01 5.50198e+01 -8.88637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44359e+04 -1.51484e+04 -1.23293e+05 3.05660e+04 -9.27274e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 6.72963e-01 2.09324e-04 DD step 75789999 load imb.: force 29.8% Step Time Lambda 75790000 1515800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10275e+03 1.20164e+04 1.26674e+01 6.60997e+01 -8.93522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45330e+04 -1.51018e+04 -1.23789e+05 3.06600e+04 -9.31290e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 3.83865e+01 1.92945e-04 DD step 75794999 load imb.: force 26.9% Step Time Lambda 75795000 1515900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94517e+03 1.19970e+04 1.59406e+01 5.22224e+01 -8.90463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.50369e+04 -1.23443e+05 3.07824e+04 -9.26605e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 1.15684e+02 2.05294e-04 DD step 75799999 load imb.: force 23.7% Step Time Lambda 75800000 1516000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07202e+03 1.20452e+04 2.01414e+01 6.13166e+01 -8.89373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42580e+04 -1.49923e+04 -1.22989e+05 3.08845e+04 -9.21045e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 -5.87752e+01 1.86843e-04 DD step 75804999 load imb.: force 23.8% Step Time Lambda 75805000 1516100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06747e+03 1.20154e+04 1.71811e+01 4.31472e+01 -8.90569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43961e+04 -1.51465e+04 -1.23456e+05 3.05328e+04 -9.29236e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 1.02837e+01 1.94498e-04 DD step 75809999 load imb.: force 27.4% Step Time Lambda 75810000 1516200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01177e+03 1.17539e+04 1.24221e+01 5.93457e+01 -8.95737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31524e+04 -1.48228e+04 -1.22711e+05 3.09317e+04 -9.17798e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 -6.48828e+00 2.01009e-04 DD step 75814999 load imb.: force 22.8% Step Time Lambda 75815000 1516300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07248e+03 1.20652e+04 3.34186e+01 7.48766e+01 -8.90850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40740e+04 -1.50632e+04 -1.22976e+05 3.02841e+04 -9.26921e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 -8.54724e+01 1.88081e-04 DD step 75819999 load imb.: force 24.8% Step Time Lambda 75820000 1516400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06513e+03 1.18168e+04 1.34084e+01 4.27529e+01 -8.95794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39129e+04 -1.49784e+04 -1.23533e+05 3.04865e+04 -9.30461e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 -1.47570e+00 1.98176e-04 DD step 75824999 load imb.: force 31.3% Step Time Lambda 75825000 1516500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00169e+03 1.18982e+04 2.26301e+01 5.43344e+01 -8.93235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38301e+04 -1.49539e+04 -1.23131e+05 3.06737e+04 -9.24570e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 6.15222e+01 1.94585e-04 DD step 75829999 load imb.: force 24.0% Step Time Lambda 75830000 1516600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09346e+03 1.17856e+04 2.27607e+01 4.05562e+01 -8.88918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37689e+04 -1.50345e+04 -1.22753e+05 3.06719e+04 -9.20810e+04 Temperature Pressure (bar) Constr. rmsd 3.00404e+02 -1.06946e+01 1.93952e-04 DD step 75834999 load imb.: force 24.9% Step Time Lambda 75835000 1516700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94657e+03 1.19142e+04 1.34250e+01 7.44042e+01 -8.93311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38551e+04 -1.50394e+04 -1.23277e+05 3.00093e+04 -9.32678e+04 Temperature Pressure (bar) Constr. rmsd 2.93914e+02 -2.57041e+01 1.86274e-04 DD step 75839999 load imb.: force 22.5% Step Time Lambda 75840000 1516800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00256e+03 1.17956e+04 2.11842e+01 5.25779e+01 -8.92879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37395e+04 -1.50632e+04 -1.23219e+05 3.07441e+04 -9.24746e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 3.42317e+01 1.91429e-04 DD step 75844999 load imb.: force 22.8% Step Time Lambda 75845000 1516900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32441e+03 1.19672e+04 1.32291e+01 5.97716e+01 -8.93004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43551e+04 -1.51043e+04 -1.23395e+05 3.03417e+04 -9.30536e+04 Temperature Pressure (bar) Constr. rmsd 2.97170e+02 -1.38352e+01 1.89375e-04 DD step 75849999 load imb.: force 27.2% Step Time Lambda 75850000 1517000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04812e+03 1.18759e+04 1.01906e+01 5.07031e+01 -8.93432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39977e+04 -1.50239e+04 -1.23380e+05 3.07549e+04 -9.26249e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 2.96491e+01 2.06146e-04 DD step 75854999 load imb.: force 31.0% Step Time Lambda 75855000 1517100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91331e+03 1.18873e+04 1.86820e+01 5.24484e+01 -8.86034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42803e+04 -1.50430e+04 -1.23055e+05 3.07549e+04 -9.23001e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 1.34807e+01 1.97135e-04 DD step 75859999 load imb.: force 25.3% Step Time Lambda 75860000 1517200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86135e+03 1.18497e+04 2.10805e+01 7.82883e+01 -8.90988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32529e+04 -1.48315e+04 -1.22373e+05 3.02347e+04 -9.21381e+04 Temperature Pressure (bar) Constr. rmsd 2.96122e+02 -5.93912e+01 1.90010e-04 DD step 75864999 load imb.: force 20.4% Step Time Lambda 75865000 1517300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79721e+03 1.19117e+04 6.56170e+00 3.88262e+01 -8.94436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36734e+04 -1.48717e+04 -1.23234e+05 3.06013e+04 -9.26330e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 -1.20956e+02 2.05406e-04 DD step 75869999 load imb.: force 22.0% Step Time Lambda 75870000 1517400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17144e+03 1.19095e+04 7.40081e+00 8.77913e+01 -8.94820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38339e+04 -1.50661e+04 -1.23206e+05 3.08437e+04 -9.23622e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 -3.08630e+01 1.92412e-04 Writing checkpoint, step 75870290 at Thu Apr 2 22:37:57 2015 DD step 75874999 load imb.: force 20.9% Step Time Lambda 75875000 1517500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97228e+03 1.18929e+04 1.40818e+01 5.73120e+01 -8.94450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37585e+04 -1.50019e+04 -1.23269e+05 3.03593e+04 -9.29096e+04 Temperature Pressure (bar) Constr. rmsd 2.97342e+02 -7.96453e+01 1.95605e-04 DD step 75879999 load imb.: force 24.5% Step Time Lambda 75880000 1517600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88303e+03 1.19696e+04 1.69574e+01 7.17070e+01 -8.92183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41464e+04 -1.49348e+04 -1.23358e+05 3.05651e+04 -9.27932e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 -7.72427e+01 2.02995e-04 DD step 75884999 load imb.: force 25.6% Step Time Lambda 75885000 1517700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10739e+03 1.18780e+04 1.62004e+01 7.92963e+01 -8.90236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40191e+04 -1.49756e+04 -1.22937e+05 3.06093e+04 -9.23281e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 4.58897e-01 1.93783e-04 DD step 75889999 load imb.: force 28.2% Step Time Lambda 75890000 1517800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07218e+03 1.20409e+04 1.68811e+01 6.41677e+01 -8.90300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43553e+04 -1.51242e+04 -1.23315e+05 3.11550e+04 -9.21604e+04 Temperature Pressure (bar) Constr. rmsd 3.05136e+02 -2.71157e+00 2.01276e-04 DD step 75894999 load imb.: force 22.8% Step Time Lambda 75895000 1517900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10332e+03 1.19870e+04 1.23968e+01 5.18803e+01 -8.97087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41923e+04 -1.50577e+04 -1.23804e+05 3.06565e+04 -9.31476e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -5.23600e+01 2.07416e-04 DD step 75899999 load imb.: force 22.8% Step Time Lambda 75900000 1518000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00120e+03 1.17227e+04 1.45396e+01 7.13610e+01 -8.96581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37830e+04 -1.48817e+04 -1.23513e+05 3.10726e+04 -9.24404e+04 Temperature Pressure (bar) Constr. rmsd 3.04328e+02 8.30992e+01 2.08983e-04 DD step 75904999 load imb.: force 27.3% Step Time Lambda 75905000 1518100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06000e+03 1.18188e+04 1.19629e+01 7.48329e+01 -8.94472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38579e+04 -1.49558e+04 -1.23295e+05 3.05382e+04 -9.27572e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 6.65513e+01 1.87508e-04 DD step 75909999 load imb.: force 24.7% Step Time Lambda 75910000 1518200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97389e+03 1.21134e+04 1.26498e+01 4.76117e+01 -8.90424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42806e+04 -1.51141e+04 -1.23290e+05 3.05965e+04 -9.26931e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 2.05614e+01 1.97799e-04 DD step 75914999 load imb.: force 24.4% Step Time Lambda 75915000 1518300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94029e+03 1.19648e+04 1.06667e+01 6.25079e+01 -8.91835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41420e+04 -1.50445e+04 -1.23392e+05 3.06972e+04 -9.26946e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -2.17498e+01 1.96574e-04 DD step 75919999 load imb.: force 25.8% Step Time Lambda 75920000 1518400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09316e+03 1.19159e+04 1.43771e+01 5.42962e+01 -8.92556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41836e+04 -1.51277e+04 -1.23489e+05 3.04651e+04 -9.30241e+04 Temperature Pressure (bar) Constr. rmsd 2.98378e+02 -1.22666e+01 1.85421e-04 DD step 75924999 load imb.: force 25.2% Step Time Lambda 75925000 1518500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91778e+03 1.18273e+04 1.45189e+01 5.94124e+01 -8.90933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45268e+04 -1.50940e+04 -1.23895e+05 3.04053e+04 -9.34898e+04 Temperature Pressure (bar) Constr. rmsd 2.97792e+02 -4.44893e+01 2.03213e-04 DD step 75929999 load imb.: force 24.4% Step Time Lambda 75930000 1518600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03046e+03 1.21070e+04 8.79694e+00 8.25260e+01 -8.99132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38758e+04 -1.50698e+04 -1.23630e+05 3.07179e+04 -9.29122e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 8.58931e+00 2.15305e-04 DD step 75934999 load imb.: force 22.2% Step Time Lambda 75935000 1518700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22465e+03 1.19377e+04 1.37634e+01 6.34027e+01 -8.89246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38623e+04 -1.49966e+04 -1.22544e+05 3.01969e+04 -9.23471e+04 Temperature Pressure (bar) Constr. rmsd 2.95752e+02 -3.84150e+01 1.87785e-04 DD step 75939999 load imb.: force 26.1% Step Time Lambda 75940000 1518800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05807e+03 1.17621e+04 1.52626e+01 6.21534e+01 -8.95016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35161e+04 -1.49364e+04 -1.23057e+05 3.08459e+04 -9.22107e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 3.59531e+00 1.95514e-04 DD step 75944999 load imb.: force 21.1% Step Time Lambda 75945000 1518900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16942e+03 1.18603e+04 1.77922e+01 6.58206e+01 -8.95407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40960e+04 -1.50883e+04 -1.23612e+05 3.03859e+04 -9.32257e+04 Temperature Pressure (bar) Constr. rmsd 2.97603e+02 -4.42212e+01 1.85160e-04 DD step 75949999 load imb.: force 23.2% Step Time Lambda 75950000 1519000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16978e+03 1.19070e+04 5.91706e+00 7.18686e+01 -8.97840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40656e+04 -1.51499e+04 -1.23845e+05 3.06044e+04 -9.32404e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 -4.57937e+01 1.96306e-04 DD step 75954999 load imb.: force 21.9% Step Time Lambda 75955000 1519100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16868e+03 1.19241e+04 1.24759e+01 5.24818e+01 -8.92898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40494e+04 -1.51676e+04 -1.23349e+05 3.04080e+04 -9.29411e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 1.99774e+01 1.86839e-04 DD step 75959999 load imb.: force 24.5% Step Time Lambda 75960000 1519200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95320e+03 1.20806e+04 1.32953e+01 5.77523e+01 -8.93524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38294e+04 -1.51662e+04 -1.23243e+05 3.09930e+04 -9.22503e+04 Temperature Pressure (bar) Constr. rmsd 3.03548e+02 -3.91832e+01 2.04992e-04 DD step 75964999 load imb.: force 26.5% Step Time Lambda 75965000 1519300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93697e+03 1.18748e+04 1.35233e+01 6.85055e+01 -8.89750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34294e+04 -1.48598e+04 -1.22370e+05 3.06461e+04 -9.17243e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 -8.44909e+00 1.81083e-04 DD step 75969999 load imb.: force 23.1% Step Time Lambda 75970000 1519400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95542e+03 1.18182e+04 1.31059e+01 6.27254e+01 -8.91976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40392e+04 -1.49595e+04 -1.23347e+05 3.10763e+04 -9.22705e+04 Temperature Pressure (bar) Constr. rmsd 3.04365e+02 6.24291e+01 1.88396e-04 DD step 75974999 load imb.: force 23.0% Step Time Lambda 75975000 1519500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13430e+03 1.19040e+04 2.57097e+01 4.93399e+01 -8.93300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42592e+04 -1.50058e+04 -1.23482e+05 3.06049e+04 -9.28767e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 -2.19473e+00 1.96396e-04 DD step 75979999 load imb.: force 26.3% Step Time Lambda 75980000 1519600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21661e+03 1.17399e+04 2.70678e+01 6.76151e+01 -8.93352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.50732e+04 -1.23284e+05 3.12120e+04 -9.20723e+04 Temperature Pressure (bar) Constr. rmsd 3.05694e+02 -1.56243e+01 2.11720e-04 DD step 75984999 load imb.: force 21.9% Step Time Lambda 75985000 1519700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17101e+03 1.16865e+04 1.79894e+01 5.29134e+01 -8.98205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31871e+04 -1.50418e+04 -1.23121e+05 3.07366e+04 -9.23844e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -8.06765e+01 1.87490e-04 DD step 75989999 load imb.: force 23.6% Step Time Lambda 75990000 1519800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20843e+03 1.20021e+04 1.90358e+01 6.81883e+01 -8.94893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41215e+04 -1.50551e+04 -1.23368e+05 3.05684e+04 -9.27997e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 -2.71137e+00 1.83905e-04 DD step 75994999 load imb.: force 24.2% Step Time Lambda 75995000 1519900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86054e+03 1.21162e+04 1.79408e+01 6.18827e+01 -8.90327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47651e+04 -1.51400e+04 -1.23881e+05 3.09502e+04 -9.29310e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 -3.30317e+01 1.91642e-04 DD step 75999999 load imb.: force 32.3% Step Time Lambda 76000000 1520000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79854e+03 1.20782e+04 2.45955e+01 4.99169e+01 -8.87760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41841e+04 -1.50430e+04 -1.23052e+05 3.02616e+04 -9.27903e+04 Temperature Pressure (bar) Constr. rmsd 2.96385e+02 -2.61654e+01 1.98005e-04 DD step 76004999 load imb.: force 24.1% Step Time Lambda 76005000 1520100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12783e+03 1.17613e+04 1.63820e+01 5.11763e+01 -8.91799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33560e+04 -1.49821e+04 -1.22561e+05 3.07870e+04 -9.17744e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 -7.72218e+01 1.98422e-04 DD step 76009999 load imb.: force 23.2% Step Time Lambda 76010000 1520200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94993e+03 1.18726e+04 1.26392e+01 5.49060e+01 -8.88905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36662e+04 -1.50121e+04 -1.22679e+05 3.04812e+04 -9.21975e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 1.34868e+01 1.86017e-04 DD step 76014999 load imb.: force 22.6% Step Time Lambda 76015000 1520300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28870e+03 1.20201e+04 1.21088e+01 3.44726e+01 -8.92879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.52147e+04 -1.23543e+05 3.07190e+04 -9.28241e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 -2.25996e+01 2.02577e-04 DD step 76019999 load imb.: force 27.7% Step Time Lambda 76020000 1520400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05321e+03 1.18408e+04 6.16629e+00 5.88880e+01 -8.89495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41654e+04 -1.50989e+04 -1.23255e+05 3.03653e+04 -9.28894e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 -5.08251e+01 2.09852e-04 DD step 76024999 load imb.: force 24.7% Step Time Lambda 76025000 1520500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94322e+03 1.20405e+04 9.53303e+00 5.16226e+01 -8.95692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44382e+04 -1.51359e+04 -1.24098e+05 3.09773e+04 -9.31212e+04 Temperature Pressure (bar) Constr. rmsd 3.03396e+02 -2.64914e+01 2.05325e-04 DD step 76029999 load imb.: force 22.8% Step Time Lambda 76030000 1520600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10298e+03 1.20696e+04 2.95803e+01 7.54648e+01 -8.92509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48117e+04 -1.53045e+04 -1.24089e+05 3.07517e+04 -9.33377e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 -3.55386e+00 1.97576e-04 DD step 76034999 load imb.: force 22.7% Step Time Lambda 76035000 1520700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83796e+03 1.18433e+04 2.15669e+01 4.63345e+01 -8.94375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43901e+04 -1.50481e+04 -1.24127e+05 3.07185e+04 -9.34081e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -5.06788e+01 1.90250e-04 DD step 76039999 load imb.: force 23.7% Step Time Lambda 76040000 1520800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99352e+03 1.17334e+04 3.18705e+01 5.43182e+01 -8.91869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33710e+04 -1.50007e+04 -1.22745e+05 3.06448e+04 -9.21007e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 -1.33353e+01 2.01861e-04 DD step 76044999 load imb.: force 24.0% Step Time Lambda 76045000 1520900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90707e+03 1.18207e+04 6.26395e+00 5.49452e+01 -8.92864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39603e+04 -1.48636e+04 -1.23321e+05 3.04285e+04 -9.28929e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 4.39802e+01 1.98960e-04 DD step 76049999 load imb.: force 23.1% Step Time Lambda 76050000 1521000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26053e+03 1.18519e+04 1.77331e+01 4.44987e+01 -8.94452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40693e+04 -1.51119e+04 -1.23452e+05 3.01961e+04 -9.32557e+04 Temperature Pressure (bar) Constr. rmsd 2.95744e+02 3.79363e+01 1.96537e-04 DD step 76054999 load imb.: force 20.7% Step Time Lambda 76055000 1521100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99337e+03 1.18063e+04 2.87866e+01 3.32972e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44635e+04 -1.49629e+04 -1.23766e+05 3.06235e+04 -9.31423e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 1.66241e+02 1.92201e-04 DD step 76059999 load imb.: force 23.0% Step Time Lambda 76060000 1521200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12863e+03 1.18708e+04 1.02254e+01 4.37134e+01 -8.89961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40069e+04 -1.50375e+04 -1.22987e+05 3.10133e+04 -9.19738e+04 Temperature Pressure (bar) Constr. rmsd 3.03748e+02 4.01930e+01 1.88525e-04 DD step 76064999 load imb.: force 23.8% Step Time Lambda 76065000 1521300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10647e+03 1.19262e+04 1.24135e+01 4.22615e+01 -8.97251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34800e+04 -1.50684e+04 -1.23186e+05 3.10048e+04 -9.21814e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 1.63178e+01 1.99816e-04 DD step 76069999 load imb.: force 24.8% Step Time Lambda 76070000 1521400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94270e+03 1.20994e+04 1.13236e+01 8.30103e+01 -8.91860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47307e+04 -1.50978e+04 -1.23878e+05 3.08433e+04 -9.30348e+04 Temperature Pressure (bar) Constr. rmsd 3.02083e+02 1.87474e+01 2.04869e-04 DD step 76074999 load imb.: force 24.5% Step Time Lambda 76075000 1521500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01017e+03 1.18234e+04 1.69889e+01 4.71383e+01 -8.98202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32903e+04 -1.50346e+04 -1.23247e+05 3.06033e+04 -9.26441e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 -1.79091e+02 2.01971e-04 DD step 76079999 load imb.: force 21.9% Step Time Lambda 76080000 1521600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38512e+03 1.19298e+04 1.85669e+01 6.64272e+01 -8.97955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43610e+04 -1.53173e+04 -1.24074e+05 3.05778e+04 -9.34960e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 8.07198e+00 1.90060e-04 DD step 76084999 load imb.: force 23.7% Step Time Lambda 76085000 1521700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80684e+03 1.19244e+04 1.63647e+01 8.25757e+01 -8.90030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38096e+04 -1.49553e+04 -1.22938e+05 3.03489e+04 -9.25888e+04 Temperature Pressure (bar) Constr. rmsd 2.97240e+02 -7.31321e+01 2.05508e-04 DD step 76089999 load imb.: force 22.6% Step Time Lambda 76090000 1521800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22603e+03 1.16962e+04 1.15019e+01 6.55443e+01 -8.94806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38213e+04 -1.49305e+04 -1.23233e+05 3.11559e+04 -9.20772e+04 Temperature Pressure (bar) Constr. rmsd 3.05144e+02 -3.32666e+01 1.96532e-04 DD step 76094999 load imb.: force 23.9% Step Time Lambda 76095000 1521900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02503e+03 1.18456e+04 1.59575e+01 5.74713e+01 -8.95489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34329e+04 -1.49513e+04 -1.22989e+05 3.10583e+04 -9.19307e+04 Temperature Pressure (bar) Constr. rmsd 3.04189e+02 -4.65647e+01 2.07744e-04 DD step 76099999 load imb.: force 23.3% Step Time Lambda 76100000 1522000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03778e+03 1.18286e+04 1.35951e+01 5.41284e+01 -8.94170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42146e+04 -1.50767e+04 -1.23774e+05 3.05294e+04 -9.32449e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 3.80133e+01 1.94241e-04 DD step 76104999 load imb.: force 28.1% Step Time Lambda 76105000 1522100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16337e+03 1.18570e+04 1.90462e+01 5.45239e+01 -8.87175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40464e+04 -1.49242e+04 -1.22594e+05 3.07652e+04 -9.18290e+04 Temperature Pressure (bar) Constr. rmsd 3.01318e+02 2.55436e+00 1.96716e-04 DD step 76109999 load imb.: force 24.6% Step Time Lambda 76110000 1522200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90377e+03 1.18233e+04 2.80016e+01 5.90002e+01 -8.93835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40978e+04 -1.50166e+04 -1.23684e+05 3.07655e+04 -9.29183e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 1.20179e+02 1.94831e-04 DD step 76114999 load imb.: force 20.5% Step Time Lambda 76115000 1522300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24243e+03 1.20429e+04 1.09106e+01 7.66334e+01 -8.97137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39638e+04 -1.51485e+04 -1.23453e+05 3.07066e+04 -9.27466e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -7.25638e+01 1.87437e-04 DD step 76119999 load imb.: force 22.7% Step Time Lambda 76120000 1522400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27421e+03 1.20268e+04 1.89220e+01 6.97513e+01 -8.95926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37675e+04 -1.51602e+04 -1.23131e+05 3.03663e+04 -9.27643e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 -1.17230e+02 1.87875e-04 DD step 76124999 load imb.: force 25.4% Step Time Lambda 76125000 1522500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83784e+03 1.20500e+04 1.28309e+01 6.98912e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43298e+04 -1.50036e+04 -1.23696e+05 3.12594e+04 -9.24369e+04 Temperature Pressure (bar) Constr. rmsd 3.06158e+02 -7.19157e+01 2.07405e-04 DD step 76129999 load imb.: force 24.5% Step Time Lambda 76130000 1522600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17116e+03 1.18767e+04 1.42343e+01 5.54425e+01 -8.92168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40240e+04 -1.51362e+04 -1.23259e+05 3.08374e+04 -9.24220e+04 Temperature Pressure (bar) Constr. rmsd 3.02025e+02 2.04416e+01 1.97869e-04 DD step 76134999 load imb.: force 27.8% Step Time Lambda 76135000 1522700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98579e+03 1.17907e+04 8.04230e+00 4.00996e+01 -8.89186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41597e+04 -1.49891e+04 -1.23243e+05 3.04931e+04 -9.27498e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 5.40602e+01 1.83374e-04 DD step 76139999 load imb.: force 23.8% Step Time Lambda 76140000 1522800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29430e+03 1.18259e+04 1.68364e+01 5.75366e+01 -8.95807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40154e+04 -1.52325e+04 -1.23634e+05 3.06920e+04 -9.29421e+04 Temperature Pressure (bar) Constr. rmsd 3.00601e+02 -1.92575e+01 2.04752e-04 DD step 76144999 load imb.: force 28.8% Step Time Lambda 76145000 1522900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13560e+03 1.19145e+04 2.73059e+01 5.23231e+01 -8.90638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39494e+04 -1.50420e+04 -1.22926e+05 3.07534e+04 -9.21721e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -4.96275e+01 1.88529e-04 DD step 76149999 load imb.: force 23.8% Step Time Lambda 76150000 1523000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07728e+03 1.18697e+04 1.74552e+01 6.23406e+01 -8.92175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39104e+04 -1.48549e+04 -1.22956e+05 3.09134e+04 -9.20426e+04 Temperature Pressure (bar) Constr. rmsd 3.02769e+02 -1.56062e+02 2.04754e-04 DD step 76154999 load imb.: force 21.6% Step Time Lambda 76155000 1523100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09566e+03 1.19196e+04 2.85672e+01 6.04660e+01 -8.84812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41650e+04 -1.51250e+04 -1.22667e+05 3.09543e+04 -9.17126e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 2.45878e+01 2.04660e-04 DD step 76159999 load imb.: force 26.2% Step Time Lambda 76160000 1523200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11422e+03 1.20355e+04 1.92965e+01 5.90796e+01 -8.90114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40593e+04 -1.50888e+04 -1.22931e+05 3.05372e+04 -9.23942e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 3.85022e+01 2.15207e-04 DD step 76164999 load imb.: force 23.9% Step Time Lambda 76165000 1523300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03096e+03 1.18703e+04 1.38782e+01 4.99113e+01 -8.91377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38452e+04 -1.49728e+04 -1.22991e+05 3.09920e+04 -9.19986e+04 Temperature Pressure (bar) Constr. rmsd 3.03539e+02 -9.74180e+00 1.98023e-04 DD step 76169999 load imb.: force 25.5% Step Time Lambda 76170000 1523400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06683e+03 1.20062e+04 2.63134e+01 6.65690e+01 -8.86620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44801e+04 -1.50279e+04 -1.23004e+05 3.09386e+04 -9.20655e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 4.86809e+01 2.08645e-04 DD step 76174999 load imb.: force 27.5% Step Time Lambda 76175000 1523500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81116e+03 1.18628e+04 1.72241e+01 7.09355e+01 -8.85636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38080e+04 -1.49431e+04 -1.22553e+05 3.09135e+04 -9.16392e+04 Temperature Pressure (bar) Constr. rmsd 3.02770e+02 -3.28491e+01 2.11579e-04 DD step 76179999 load imb.: force 28.3% Step Time Lambda 76180000 1523600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01102e+03 1.20418e+04 1.41709e+01 6.82836e+01 -8.96622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39366e+04 -1.50044e+04 -1.23468e+05 3.04240e+04 -9.30440e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 2.69801e+01 1.91491e-04 DD step 76184999 load imb.: force 19.5% Step Time Lambda 76185000 1523700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05336e+03 1.18984e+04 2.69815e+01 5.02543e+01 -8.93244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36999e+04 -1.49649e+04 -1.22960e+05 3.08478e+04 -9.21124e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 -4.89333e+00 1.92075e-04 DD step 76189999 load imb.: force 31.0% Step Time Lambda 76190000 1523800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90207e+03 1.19396e+04 3.12284e+01 6.89208e+01 -8.93590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37402e+04 -1.49702e+04 -1.23128e+05 3.07209e+04 -9.24066e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 -5.56400e+01 1.89037e-04 DD step 76194999 load imb.: force 25.4% Step Time Lambda 76195000 1523900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08867e+03 1.19455e+04 1.65488e+01 8.04085e+01 -8.95169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43006e+04 -1.52029e+04 -1.23889e+05 3.05213e+04 -9.33680e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 1.29937e+01 1.96248e-04 DD step 76199999 load imb.: force 23.1% Step Time Lambda 76200000 1524000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20096e+03 1.17988e+04 4.73405e+00 7.68057e+01 -8.94761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37439e+04 -1.49387e+04 -1.23077e+05 3.08538e+04 -9.22236e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 5.95818e+01 1.96455e-04 DD step 76204999 load imb.: force 24.3% Step Time Lambda 76205000 1524100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09824e+03 1.20055e+04 1.87918e+01 6.54225e+01 -8.92710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40881e+04 -1.50539e+04 -1.23225e+05 3.04004e+04 -9.28248e+04 Temperature Pressure (bar) Constr. rmsd 2.97745e+02 -1.89489e+01 2.01577e-04 DD step 76209999 load imb.: force 24.6% Step Time Lambda 76210000 1524200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27263e+03 1.17696e+04 2.14713e+01 5.42921e+01 -8.96593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.51029e+04 -1.23633e+05 3.04819e+04 -9.31513e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 7.54018e+01 1.92067e-04 DD step 76214999 load imb.: force 25.8% Step Time Lambda 76215000 1524300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92096e+03 1.18566e+04 2.10750e+01 5.12418e+01 -8.91797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40232e+04 -1.50993e+04 -1.23452e+05 3.08842e+04 -9.25680e+04 Temperature Pressure (bar) Constr. rmsd 3.02483e+02 -4.57691e+01 1.99834e-04 DD step 76219999 load imb.: force 25.2% Step Time Lambda 76220000 1524400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11503e+03 1.19561e+04 2.48304e+01 5.38926e+01 -8.91982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40180e+04 -1.49682e+04 -1.23035e+05 3.02950e+04 -9.27396e+04 Temperature Pressure (bar) Constr. rmsd 2.96712e+02 -2.90297e+01 2.12337e-04 DD step 76224999 load imb.: force 23.1% Step Time Lambda 76225000 1524500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05603e+03 1.17196e+04 1.18208e+01 5.12702e+01 -8.90527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39294e+04 -1.49776e+04 -1.23121e+05 3.07236e+04 -9.23973e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 8.10073e+01 1.95004e-04 DD step 76229999 load imb.: force 18.6% Step Time Lambda 76230000 1524600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11590e+03 1.19047e+04 1.52756e+01 5.92955e+01 -8.96185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35405e+04 -1.49535e+04 -1.23017e+05 3.06013e+04 -9.24161e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 1.89828e+00 1.97957e-04 DD step 76234999 load imb.: force 21.7% Step Time Lambda 76235000 1524700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15245e+03 1.19221e+04 2.16947e+01 5.09609e+01 -8.95358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41267e+04 -1.51699e+04 -1.23685e+05 3.11297e+04 -9.25554e+04 Temperature Pressure (bar) Constr. rmsd 3.04888e+02 -3.82421e+01 2.02910e-04 DD step 76239999 load imb.: force 25.0% Step Time Lambda 76240000 1524800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99951e+03 1.18733e+04 2.03833e+01 7.05864e+01 -8.96877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40236e+04 -1.51162e+04 -1.23864e+05 3.08190e+04 -9.30448e+04 Temperature Pressure (bar) Constr. rmsd 3.01844e+02 -2.74144e+01 1.90989e-04 DD step 76244999 load imb.: force 21.7% Step Time Lambda 76245000 1524900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24756e+03 1.18326e+04 3.00141e+01 5.26809e+01 -8.91434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37953e+04 -1.51650e+04 -1.22941e+05 3.07321e+04 -9.22088e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 7.03524e+01 1.94008e-04 DD step 76249999 load imb.: force 22.3% Step Time Lambda 76250000 1525000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07889e+03 1.18941e+04 1.08634e+01 4.59716e+01 -8.84538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40870e+04 -1.48990e+04 -1.22410e+05 3.12806e+04 -9.11294e+04 Temperature Pressure (bar) Constr. rmsd 3.06365e+02 3.94270e+01 1.96507e-04 DD step 76254999 load imb.: force 22.5% Step Time Lambda 76255000 1525100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02575e+03 1.18366e+04 1.05230e+01 5.08163e+01 -8.88534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41494e+04 -1.50360e+04 -1.23115e+05 3.13087e+04 -9.18064e+04 Temperature Pressure (bar) Constr. rmsd 3.06641e+02 4.00745e+01 1.97135e-04 DD step 76259999 load imb.: force 22.5% Step Time Lambda 76260000 1525200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01327e+03 1.17684e+04 2.17100e+01 6.40318e+01 -8.95119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38457e+04 -1.49794e+04 -1.23470e+05 3.07381e+04 -9.27314e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 1.47341e+01 1.89261e-04 DD step 76264999 load imb.: force 20.6% Step Time Lambda 76265000 1525300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06813e+03 1.19340e+04 1.73345e+01 7.87446e+01 -8.89437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41173e+04 -1.49997e+04 -1.22962e+05 3.10064e+04 -9.19561e+04 Temperature Pressure (bar) Constr. rmsd 3.03680e+02 8.55531e+01 1.93719e-04 DD step 76269999 load imb.: force 22.8% Step Time Lambda 76270000 1525400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03861e+03 1.17790e+04 1.57222e+01 7.68886e+01 -8.93831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32838e+04 -1.49274e+04 -1.22684e+05 3.09211e+04 -9.17630e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 6.01814e+01 2.12280e-04 DD step 76274999 load imb.: force 23.2% Step Time Lambda 76275000 1525500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20904e+03 1.19494e+04 1.68782e+01 6.96821e+01 -8.87740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44782e+04 -1.51322e+04 -1.23139e+05 3.06234e+04 -9.25159e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 5.20948e+01 2.10737e-04 DD step 76279999 load imb.: force 24.3% Step Time Lambda 76280000 1525600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96366e+03 1.19486e+04 2.02984e+01 5.89216e+01 -8.92668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41453e+04 -1.50817e+04 -1.23502e+05 3.06938e+04 -9.28085e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 5.44299e+00 2.03059e-04 DD step 76284999 load imb.: force 22.5% Step Time Lambda 76285000 1525700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07534e+03 1.18546e+04 2.32914e+01 5.18779e+01 -8.94072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36116e+04 -1.49517e+04 -1.22965e+05 3.04318e+04 -9.25336e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 2.47497e+01 1.85983e-04 DD step 76289999 load imb.: force 28.8% Step Time Lambda 76290000 1525800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19006e+03 1.19675e+04 2.65295e+01 6.39327e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.49877e+04 -1.23011e+05 3.03164e+04 -9.26945e+04 Temperature Pressure (bar) Constr. rmsd 2.96922e+02 5.45875e+01 1.83988e-04 DD step 76294999 load imb.: force 22.8% Step Time Lambda 76295000 1525900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93983e+03 1.18642e+04 1.42037e+01 7.15450e+01 -8.89367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33439e+04 -1.49776e+04 -1.22368e+05 3.05464e+04 -9.18220e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -9.10095e+01 1.83573e-04 DD step 76299999 load imb.: force 22.3% Step Time Lambda 76300000 1526000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05153e+03 1.18689e+04 9.30098e+00 4.82783e+01 -8.94086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40842e+04 -1.50886e+04 -1.23603e+05 3.10209e+04 -9.25825e+04 Temperature Pressure (bar) Constr. rmsd 3.03822e+02 -3.48148e+01 1.98403e-04 DD step 76304999 load imb.: force 25.7% Step Time Lambda 76305000 1526100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99747e+03 1.19646e+04 1.37080e+01 8.20390e+01 -8.93765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37068e+04 -1.50274e+04 -1.23053e+05 3.06506e+04 -9.24023e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 -4.59286e+01 1.96681e-04 DD step 76309999 load imb.: force 25.1% Step Time Lambda 76310000 1526200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08291e+03 1.19509e+04 1.18590e+01 6.55641e+01 -8.87752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46109e+04 -1.51202e+04 -1.23395e+05 3.07277e+04 -9.26673e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -2.52668e+01 1.96246e-04 DD step 76314999 load imb.: force 24.3% Step Time Lambda 76315000 1526300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11648e+03 1.20430e+04 2.06058e+01 4.22164e+01 -8.91850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41397e+04 -1.51109e+04 -1.23213e+05 3.12644e+04 -9.19489e+04 Temperature Pressure (bar) Constr. rmsd 3.06206e+02 7.01038e+01 1.97849e-04 DD step 76319999 load imb.: force 22.1% Step Time Lambda 76320000 1526400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18063e+03 1.18733e+04 2.19447e+01 6.49012e+01 -8.96875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35135e+04 -1.51176e+04 -1.23178e+05 3.09369e+04 -9.22409e+04 Temperature Pressure (bar) Constr. rmsd 3.02999e+02 -5.99891e+01 1.96297e-04 DD step 76324999 load imb.: force 24.9% Step Time Lambda 76325000 1526500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12650e+03 1.19803e+04 1.47981e+01 5.92115e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.51859e+04 -1.23069e+05 3.04278e+04 -9.26408e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -1.48699e+01 1.94646e-04 Writing checkpoint, step 76325790 at Thu Apr 2 22:52:57 2015 DD step 76329999 load imb.: force 23.0% Step Time Lambda 76330000 1526600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01929e+03 1.18985e+04 1.08037e+01 5.32373e+01 -8.90851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36971e+04 -1.50448e+04 -1.22845e+05 3.06296e+04 -9.22156e+04 Temperature Pressure (bar) Constr. rmsd 2.99990e+02 -8.06086e+00 1.90321e-04 DD step 76334999 load imb.: force 19.4% Step Time Lambda 76335000 1526700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16661e+03 1.18918e+04 1.39137e+01 6.21806e+01 -8.89088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36375e+04 -1.50066e+04 -1.22418e+05 3.02780e+04 -9.21403e+04 Temperature Pressure (bar) Constr. rmsd 2.96546e+02 -8.52639e+00 1.89373e-04 DD step 76339999 load imb.: force 27.4% Step Time Lambda 76340000 1526800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85551e+03 1.19284e+04 1.44091e+01 7.04414e+01 -8.92529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39610e+04 -1.50694e+04 -1.23415e+05 3.04332e+04 -9.29813e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 -5.11730e+01 1.91463e-04 DD step 76344999 load imb.: force 33.5% Step Time Lambda 76345000 1526900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96733e+03 1.20549e+04 1.37360e+01 5.59309e+01 -8.94983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44658e+04 -1.50530e+04 -1.23925e+05 3.03417e+04 -9.35836e+04 Temperature Pressure (bar) Constr. rmsd 2.97170e+02 -7.92399e+01 1.96759e-04 DD step 76349999 load imb.: force 22.3% Step Time Lambda 76350000 1527000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08578e+03 1.16630e+04 2.09513e+01 4.07711e+01 -8.90230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40502e+04 -1.48695e+04 -1.23132e+05 3.06840e+04 -9.24483e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 1.61218e+02 1.96461e-04 DD step 76354999 load imb.: force 22.5% Step Time Lambda 76355000 1527100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11537e+03 1.17860e+04 8.65751e+00 5.65875e+01 -8.95406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34990e+04 -1.50000e+04 -1.23073e+05 3.07032e+04 -9.23697e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 -1.08212e+02 1.93967e-04 DD step 76359999 load imb.: force 22.0% Step Time Lambda 76360000 1527200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05453e+03 1.18146e+04 5.47944e+00 6.49316e+01 -8.86785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42130e+04 -1.50335e+04 -1.22985e+05 3.04725e+04 -9.25130e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 1.10410e+02 1.96383e-04 DD step 76364999 load imb.: force 21.6% Step Time Lambda 76365000 1527300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07746e+03 1.20756e+04 1.32126e+01 5.80862e+01 -8.87139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39254e+04 -1.50355e+04 -1.22450e+05 3.06688e+04 -9.17815e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 5.94321e+01 1.90415e-04 DD step 76369999 load imb.: force 23.5% Step Time Lambda 76370000 1527400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02876e+03 1.19674e+04 2.35415e+01 7.89702e+01 -8.90088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38093e+04 -1.50009e+04 -1.22720e+05 3.08888e+04 -9.18315e+04 Temperature Pressure (bar) Constr. rmsd 3.02528e+02 -7.35522e+01 2.05507e-04 DD step 76374999 load imb.: force 27.2% Step Time Lambda 76375000 1527500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86739e+03 1.17760e+04 1.06898e+01 3.90209e+01 -8.85990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38564e+04 -1.48693e+04 -1.22632e+05 3.13090e+04 -9.13225e+04 Temperature Pressure (bar) Constr. rmsd 3.06644e+02 1.09347e+02 2.01416e-04 DD step 76379999 load imb.: force 23.7% Step Time Lambda 76380000 1527600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03967e+03 1.16533e+04 1.40846e+01 6.44015e+01 -8.92336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30020e+04 -1.48697e+04 -1.22334e+05 3.07289e+04 -9.16049e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 1.59501e+01 2.03006e-04 DD step 76384999 load imb.: force 20.7% Step Time Lambda 76385000 1527700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10636e+03 1.19356e+04 1.59165e+01 9.99278e+01 -8.91861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39668e+04 -1.49762e+04 -1.22971e+05 3.06240e+04 -9.23473e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -6.92878e+01 1.86262e-04 DD step 76389999 load imb.: force 21.3% Step Time Lambda 76390000 1527800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07560e+03 1.18731e+04 1.30809e+01 8.41692e+01 -8.97640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34246e+04 -1.49987e+04 -1.23141e+05 3.10550e+04 -9.20863e+04 Temperature Pressure (bar) Constr. rmsd 3.04156e+02 2.72421e+01 1.97040e-04 DD step 76394999 load imb.: force 26.5% Step Time Lambda 76395000 1527900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09786e+03 1.19050e+04 1.50310e+01 5.50619e+01 -8.89312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41786e+04 -1.50620e+04 -1.23099e+05 3.06893e+04 -9.24094e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 1.71806e+01 1.93175e-04 DD step 76399999 load imb.: force 23.7% Step Time Lambda 76400000 1528000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21952e+03 1.18508e+04 1.97390e+01 6.04304e+01 -8.94935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41052e+04 -1.50654e+04 -1.23514e+05 3.08317e+04 -9.26819e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 5.82649e+01 1.85337e-04 DD step 76404999 load imb.: force 26.2% Step Time Lambda 76405000 1528100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97669e+03 1.19488e+04 1.82353e+01 6.33976e+01 -8.91615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43338e+04 -1.50614e+04 -1.23550e+05 3.04777e+04 -9.30719e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 -4.07976e+01 1.99279e-04 DD step 76409999 load imb.: force 19.6% Step Time Lambda 76410000 1528200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87823e+03 1.19021e+04 1.30031e+01 5.82156e+01 -8.92209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40825e+04 -1.50240e+04 -1.23476e+05 3.05794e+04 -9.28964e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 6.47314e+01 2.00063e-04 DD step 76414999 load imb.: force 29.6% Step Time Lambda 76415000 1528300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99961e+03 1.18411e+04 8.72195e+00 8.32725e+01 -8.95410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34123e+04 -1.50898e+04 -1.23110e+05 3.05036e+04 -9.26069e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 -8.01214e+01 1.93313e-04 DD step 76419999 load imb.: force 23.3% Step Time Lambda 76420000 1528400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13918e+03 1.20400e+04 1.03088e+01 8.24755e+01 -8.89990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41904e+04 -1.50920e+04 -1.23009e+05 3.03989e+04 -9.26106e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 3.72369e+01 2.01026e-04 DD step 76424999 load imb.: force 24.9% Step Time Lambda 76425000 1528500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00937e+03 1.21218e+04 1.48490e+01 5.41634e+01 -8.92479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43505e+04 -1.51187e+04 -1.23517e+05 3.04896e+04 -9.30273e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 9.08926e+01 1.98633e-04 DD step 76429999 load imb.: force 23.4% Step Time Lambda 76430000 1528600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97521e+03 1.18035e+04 8.47754e+00 8.23207e+01 -8.92266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38501e+04 -1.50211e+04 -1.23228e+05 3.00244e+04 -9.32039e+04 Temperature Pressure (bar) Constr. rmsd 2.94062e+02 -6.05878e+01 1.91389e-04 DD step 76434999 load imb.: force 21.8% Step Time Lambda 76435000 1528700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00865e+03 1.18419e+04 2.35773e+01 5.65171e+01 -8.92310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37972e+04 -1.48149e+04 -1.22912e+05 3.12004e+04 -9.17120e+04 Temperature Pressure (bar) Constr. rmsd 3.05580e+02 5.52396e+01 1.92658e-04 DD step 76439999 load imb.: force 28.0% Step Time Lambda 76440000 1528800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08267e+03 1.18714e+04 1.68505e+01 4.61217e+01 -8.92577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43203e+04 -1.49793e+04 -1.23540e+05 3.05924e+04 -9.29479e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 7.74304e+01 2.04836e-04 DD step 76444999 load imb.: force 23.5% Step Time Lambda 76445000 1528900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08642e+03 1.17709e+04 2.58605e+01 5.47300e+01 -8.88498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34640e+04 -1.50213e+04 -1.22397e+05 3.07009e+04 -9.16962e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 -1.11544e+02 1.98804e-04 DD step 76449999 load imb.: force 24.6% Step Time Lambda 76450000 1529000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05128e+03 1.21490e+04 1.50664e+01 4.18300e+01 -8.91870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40272e+04 -1.50222e+04 -1.22979e+05 3.08975e+04 -9.20818e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 -5.71928e+01 2.00681e-04 DD step 76454999 load imb.: force 21.8% Step Time Lambda 76455000 1529100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00819e+03 1.19395e+04 2.04778e+01 4.77636e+01 -8.91492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43305e+04 -1.49767e+04 -1.23441e+05 3.05881e+04 -9.28524e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 -1.26406e+01 1.94940e-04 DD step 76459999 load imb.: force 29.7% Step Time Lambda 76460000 1529200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08492e+03 1.16841e+04 1.89786e+01 7.48798e+01 -8.94353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40639e+04 -1.49276e+04 -1.23564e+05 3.01274e+04 -9.34366e+04 Temperature Pressure (bar) Constr. rmsd 2.95071e+02 4.77062e+01 1.93513e-04 DD step 76464999 load imb.: force 21.4% Step Time Lambda 76465000 1529300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03170e+03 1.19481e+04 8.67286e+00 4.27031e+01 -8.91681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34412e+04 -1.50435e+04 -1.22622e+05 3.04880e+04 -9.21337e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -8.33807e+01 2.03181e-04 DD step 76469999 load imb.: force 19.7% Step Time Lambda 76470000 1529400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.18778e+04 1.37283e+01 5.21052e+01 -8.87462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42412e+04 -1.49119e+04 -1.22925e+05 3.04265e+04 -9.24982e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 3.56560e+01 2.00731e-04 DD step 76474999 load imb.: force 20.8% Step Time Lambda 76475000 1529500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13404e+03 1.20828e+04 1.53899e+01 4.85900e+01 -8.88507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47956e+04 -1.50487e+04 -1.23414e+05 3.10953e+04 -9.23189e+04 Temperature Pressure (bar) Constr. rmsd 3.04551e+02 5.66139e+01 2.10802e-04 DD step 76479999 load imb.: force 24.6% Step Time Lambda 76480000 1529600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11662e+03 1.20854e+04 9.37872e+00 4.46972e+01 -8.89114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40839e+04 -1.50582e+04 -1.22797e+05 3.04727e+04 -9.23248e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 3.51855e+01 1.86368e-04 DD step 76484999 load imb.: force 23.1% Step Time Lambda 76485000 1529700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13524e+03 1.18502e+04 1.60969e+01 6.57991e+01 -8.94773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38324e+04 -1.50223e+04 -1.23265e+05 3.00127e+04 -9.32520e+04 Temperature Pressure (bar) Constr. rmsd 2.93947e+02 2.91038e+01 1.77633e-04 DD step 76489999 load imb.: force 22.1% Step Time Lambda 76490000 1529800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06421e+03 1.16741e+04 1.21464e+01 6.24284e+01 -8.88476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36293e+04 -1.48999e+04 -1.22564e+05 3.07493e+04 -9.18146e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 4.12771e+01 1.98437e-04 DD step 76494999 load imb.: force 22.4% Step Time Lambda 76495000 1529900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02869e+03 1.19444e+04 2.04339e+01 6.28430e+01 -8.90616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42385e+04 -1.51549e+04 -1.23399e+05 3.04167e+04 -9.29819e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 -4.60464e+01 1.93719e-04 DD step 76499999 load imb.: force 21.7% Step Time Lambda 76500000 1530000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76595e+03 1.20064e+04 2.17036e+01 8.99317e+01 -8.91389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39330e+04 -1.50078e+04 -1.23196e+05 3.05699e+04 -9.26258e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 1.30052e+01 1.90981e-04 DD step 76504999 load imb.: force 23.2% Step Time Lambda 76505000 1530100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20167e+03 1.18653e+04 2.02717e+01 5.12466e+01 -8.89430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40054e+04 -1.50044e+04 -1.22814e+05 3.09373e+04 -9.18770e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 4.84282e+01 1.95185e-04 DD step 76509999 load imb.: force 24.8% Step Time Lambda 76510000 1530200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12600e+03 1.23642e+04 2.26986e+01 6.77700e+01 -8.98152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41388e+04 -1.51098e+04 -1.23483e+05 3.06665e+04 -9.28166e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 -4.55643e+01 2.01359e-04 DD step 76514999 load imb.: force 25.4% Step Time Lambda 76515000 1530300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01360e+03 1.18164e+04 2.60640e+01 6.08957e+01 -8.91195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43968e+04 -1.50153e+04 -1.23615e+05 3.07653e+04 -9.28493e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 2.90495e+01 2.07873e-04 DD step 76519999 load imb.: force 22.6% Step Time Lambda 76520000 1530400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13427e+03 1.18484e+04 1.70997e+01 5.15762e+01 -8.92850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38874e+04 -1.50985e+04 -1.23220e+05 3.00848e+04 -9.31349e+04 Temperature Pressure (bar) Constr. rmsd 2.94654e+02 -1.44730e+01 1.99226e-04 DD step 76524999 load imb.: force 26.0% Step Time Lambda 76525000 1530500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17957e+03 1.21245e+04 1.88455e+01 5.04768e+01 -8.88563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.50289e+04 -1.22796e+05 3.08015e+04 -9.19947e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 4.68035e-01 2.09513e-04 DD step 76529999 load imb.: force 29.7% Step Time Lambda 76530000 1530600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96731e+03 1.20789e+04 1.96699e+01 3.64604e+01 -8.90314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45788e+04 -1.50898e+04 -1.23598e+05 3.06811e+04 -9.29166e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 4.91732e+01 2.03353e-04 DD step 76534999 load imb.: force 28.7% Step Time Lambda 76535000 1530700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00004e+03 1.18064e+04 1.28197e+01 6.35472e+01 -8.93088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37494e+04 -1.49899e+04 -1.23165e+05 3.05745e+04 -9.25908e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 -6.73321e+01 2.00202e-04 DD step 76539999 load imb.: force 23.5% Step Time Lambda 76540000 1530800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10155e+03 1.18127e+04 2.25393e+01 5.54182e+01 -8.95904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36747e+04 -1.49707e+04 -1.23244e+05 3.03848e+04 -9.28588e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 1.17027e+01 2.04282e-04 DD step 76544999 load imb.: force 27.4% Step Time Lambda 76545000 1530900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08849e+03 1.18169e+04 1.10561e+01 6.33487e+01 -8.90207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40893e+04 -1.50500e+04 -1.23180e+05 3.03871e+04 -9.27931e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 4.85405e+01 1.90200e-04 DD step 76549999 load imb.: force 29.9% Step Time Lambda 76550000 1531000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20532e+03 1.19379e+04 1.21145e+01 5.53316e+01 -8.91875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48063e+04 -1.52200e+04 -1.24003e+05 3.07823e+04 -9.32208e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 1.06125e+01 2.02825e-04 DD step 76554999 load imb.: force 26.2% Step Time Lambda 76555000 1531100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06216e+03 1.17235e+04 2.16856e+01 7.43997e+01 -8.93377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36396e+04 -1.48500e+04 -1.22946e+05 3.06702e+04 -9.22754e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 -6.13738e+01 1.87420e-04 DD step 76559999 load imb.: force 23.6% Step Time Lambda 76560000 1531200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18266e+03 1.20097e+04 2.02839e+01 5.47128e+01 -8.88040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42104e+04 -1.50637e+04 -1.22811e+05 3.00730e+04 -9.27376e+04 Temperature Pressure (bar) Constr. rmsd 2.94539e+02 3.85022e+01 2.01816e-04 DD step 76564999 load imb.: force 30.5% Step Time Lambda 76565000 1531300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13715e+03 1.20794e+04 2.73905e+01 6.60986e+01 -8.90353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39802e+04 -1.50598e+04 -1.22765e+05 3.03539e+04 -9.24113e+04 Temperature Pressure (bar) Constr. rmsd 2.97289e+02 -6.40209e-01 1.96416e-04 DD step 76569999 load imb.: force 26.4% Step Time Lambda 76570000 1531400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94719e+03 1.22338e+04 1.56374e+01 6.88413e+01 -8.96413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46754e+04 -1.51737e+04 -1.24225e+05 3.08584e+04 -9.33665e+04 Temperature Pressure (bar) Constr. rmsd 3.02231e+02 -3.56151e+01 2.06058e-04 DD step 76574999 load imb.: force 22.0% Step Time Lambda 76575000 1531500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90774e+03 1.18631e+04 1.83525e+01 5.82630e+01 -8.95442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35136e+04 -1.49070e+04 -1.23117e+05 3.06773e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 -5.56162e+01 2.04758e-04 DD step 76579999 load imb.: force 25.9% Step Time Lambda 76580000 1531600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98050e+03 1.19286e+04 1.08418e+01 6.56780e+01 -8.88745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41533e+04 -1.49804e+04 -1.23023e+05 3.03702e+04 -9.26524e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 -3.10770e+00 2.08083e-04 DD step 76584999 load imb.: force 23.8% Step Time Lambda 76585000 1531700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94396e+03 1.19349e+04 2.24052e+01 4.62091e+01 -8.95833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37238e+04 -1.50659e+04 -1.23426e+05 3.06260e+04 -9.27996e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 9.93402e+01 1.91917e-04 DD step 76589999 load imb.: force 26.5% Step Time Lambda 76590000 1531800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22498e+03 1.17783e+04 1.53259e+01 4.22320e+01 -8.96261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37357e+04 -1.49486e+04 -1.23250e+05 3.03904e+04 -9.28592e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 -1.38277e+01 1.96849e-04 DD step 76594999 load imb.: force 21.8% Step Time Lambda 76595000 1531900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99254e+03 1.18969e+04 1.19300e+01 6.65551e+01 -8.95334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38549e+04 -1.49105e+04 -1.23331e+05 3.06214e+04 -9.27095e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 -3.04990e+01 2.06180e-04 DD step 76599999 load imb.: force 21.7% Step Time Lambda 76600000 1532000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76334e+03 1.18877e+04 1.02143e+01 5.85470e+01 -8.93979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40713e+04 -1.47527e+04 -1.23502e+05 3.07528e+04 -9.27494e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 8.43069e+01 2.01982e-04 DD step 76604999 load imb.: force 23.5% Step Time Lambda 76605000 1532100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22408e+03 1.16993e+04 2.77819e+01 5.77569e+01 -8.95494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32803e+04 -1.48755e+04 -1.22696e+05 3.07487e+04 -9.19475e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 4.40962e+01 1.95488e-04 DD step 76609999 load imb.: force 30.0% Step Time Lambda 76610000 1532200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94476e+03 1.17156e+04 2.05896e+01 6.46286e+01 -8.92234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35752e+04 -1.49576e+04 -1.23011e+05 3.06645e+04 -9.23462e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 6.01462e+01 2.04721e-04 DD step 76614999 load imb.: force 26.6% Step Time Lambda 76615000 1532300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02711e+03 1.17926e+04 1.80709e+01 4.26367e+01 -8.95306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35098e+04 -1.50293e+04 -1.23189e+05 3.05051e+04 -9.26842e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 -6.25103e+01 2.02813e-04 DD step 76619999 load imb.: force 26.2% Step Time Lambda 76620000 1532400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24727e+03 1.19705e+04 1.61183e+01 6.52879e+01 -8.94165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43903e+04 -1.51356e+04 -1.23643e+05 3.11478e+04 -9.24953e+04 Temperature Pressure (bar) Constr. rmsd 3.05065e+02 -1.08355e+01 1.84503e-04 DD step 76624999 load imb.: force 25.1% Step Time Lambda 76625000 1532500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11597e+03 1.20115e+04 2.36731e+01 5.36176e+01 -8.92142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44786e+04 -1.51235e+04 -1.23611e+05 3.07754e+04 -9.28361e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 4.36415e+00 1.93082e-04 DD step 76629999 load imb.: force 26.2% Step Time Lambda 76630000 1532600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04736e+03 1.18747e+04 1.29530e+01 6.34889e+01 -8.94530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.49868e+04 -1.24231e+05 3.05001e+04 -9.37311e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 5.60161e+01 1.93634e-04 DD step 76634999 load imb.: force 22.4% Step Time Lambda 76635000 1532700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11101e+03 1.19203e+04 2.18421e+01 5.69812e+01 -8.90702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35792e+04 -1.50640e+04 -1.22603e+05 3.00553e+04 -9.25481e+04 Temperature Pressure (bar) Constr. rmsd 2.94365e+02 9.99347e+01 1.90901e-04 DD step 76639999 load imb.: force 24.5% Step Time Lambda 76640000 1532800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03033e+03 1.19008e+04 1.15784e+01 5.59764e+01 -8.87072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.51515e+04 -1.23123e+05 3.06470e+04 -9.24761e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 -6.70241e+00 1.91587e-04 DD step 76644999 load imb.: force 31.0% Step Time Lambda 76645000 1532900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17458e+03 1.17617e+04 1.59429e+01 8.07502e+01 -8.88257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36444e+04 -1.51184e+04 -1.22555e+05 3.02518e+04 -9.23036e+04 Temperature Pressure (bar) Constr. rmsd 2.96290e+02 1.21093e+01 1.88937e-04 DD step 76649999 load imb.: force 22.0% Step Time Lambda 76650000 1533000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07263e+03 1.19566e+04 1.21458e+01 5.80698e+01 -8.90687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37746e+04 -1.50444e+04 -1.22788e+05 3.10143e+04 -9.17739e+04 Temperature Pressure (bar) Constr. rmsd 3.03757e+02 1.19937e+01 2.01304e-04 DD step 76654999 load imb.: force 25.8% Step Time Lambda 76655000 1533100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98015e+03 1.20717e+04 3.35288e+01 6.84053e+01 -8.86237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38426e+04 -1.51328e+04 -1.22445e+05 3.03986e+04 -9.20467e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 -1.20933e+02 1.93883e-04 DD step 76659999 load imb.: force 27.3% Step Time Lambda 76660000 1533200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03604e+03 1.20341e+04 2.41996e+01 5.84207e+01 -8.88461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34735e+04 -1.51297e+04 -1.22297e+05 3.08181e+04 -9.14784e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 -7.22273e+01 2.11294e-04 DD step 76664999 load imb.: force 26.5% Step Time Lambda 76665000 1533300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83193e+03 1.21111e+04 1.23780e+01 5.07269e+01 -8.91377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42444e+04 -1.49958e+04 -1.23372e+05 3.02026e+04 -9.31691e+04 Temperature Pressure (bar) Constr. rmsd 2.95808e+02 -7.44920e+01 1.89591e-04 DD step 76669999 load imb.: force 23.4% Step Time Lambda 76670000 1533400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01464e+03 1.16405e+04 4.86563e+01 6.33065e+01 -8.89685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36197e+04 -1.49963e+04 -1.22817e+05 3.05487e+04 -9.22686e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 5.49815e+01 1.96545e-04 DD step 76674999 load imb.: force 21.3% Step Time Lambda 76675000 1533500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06311e+03 1.20451e+04 1.80758e+01 5.78997e+01 -8.89501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40810e+04 -1.51473e+04 -1.22994e+05 3.08830e+04 -9.21113e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 2.38214e+01 2.02399e-04 DD step 76679999 load imb.: force 27.8% Step Time Lambda 76680000 1533600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01348e+03 1.20241e+04 1.49058e+01 4.29793e+01 -8.91099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41356e+04 -1.50060e+04 -1.23156e+05 3.08293e+04 -9.23268e+04 Temperature Pressure (bar) Constr. rmsd 3.01945e+02 2.40609e+01 2.03706e-04 DD step 76684999 load imb.: force 22.7% Step Time Lambda 76685000 1533700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31597e+03 1.20402e+04 2.35073e+01 5.07044e+01 -8.89759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46652e+04 -1.51905e+04 -1.23401e+05 3.09645e+04 -9.24367e+04 Temperature Pressure (bar) Constr. rmsd 3.03269e+02 4.94882e+01 2.02759e-04 DD step 76689999 load imb.: force 22.3% Step Time Lambda 76690000 1533800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94855e+03 1.19929e+04 1.73943e+01 6.73337e+01 -8.91200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37658e+04 -1.50433e+04 -1.22903e+05 3.07178e+04 -9.21851e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 9.26764e+01 1.98465e-04 DD step 76694999 load imb.: force 22.3% Step Time Lambda 76695000 1533900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16732e+03 1.20305e+04 2.44745e+01 4.64344e+01 -8.96209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43395e+04 -1.52718e+04 -1.23963e+05 3.10086e+04 -9.29548e+04 Temperature Pressure (bar) Constr. rmsd 3.03702e+02 -5.50026e+01 1.82134e-04 DD step 76699999 load imb.: force 23.0% Step Time Lambda 76700000 1534000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21087e+03 1.18154e+04 1.95665e+01 4.78933e+01 -8.96325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31364e+04 -1.50247e+04 -1.22700e+05 3.04610e+04 -9.22388e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -3.37629e+01 1.91938e-04 DD step 76704999 load imb.: force 20.4% Step Time Lambda 76705000 1534100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11400e+03 1.16410e+04 1.32727e+01 6.19699e+01 -8.84943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37944e+04 -1.50506e+04 -1.22509e+05 3.09022e+04 -9.16069e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 -8.04853e+01 2.11230e-04 DD step 76709999 load imb.: force 23.6% Step Time Lambda 76710000 1534200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02848e+03 1.16159e+04 3.91284e+01 7.94168e+01 -8.89615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34587e+04 -1.49778e+04 -1.22635e+05 3.04718e+04 -9.21632e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 -1.38982e+01 1.77554e-04 DD step 76714999 load imb.: force 20.4% Step Time Lambda 76715000 1534300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95332e+03 1.16326e+04 1.93590e+01 7.63259e+01 -8.95224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32719e+04 -1.48499e+04 -1.22963e+05 3.08292e+04 -9.21335e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 -5.60648e+01 1.89093e-04 DD step 76719999 load imb.: force 20.4% Step Time Lambda 76720000 1534400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23636e+03 1.17574e+04 2.23935e+01 5.19068e+01 -8.92601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38283e+04 -1.48973e+04 -1.22918e+05 3.03938e+04 -9.25240e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 6.14709e+01 2.04316e-04 DD step 76724999 load imb.: force 26.8% Step Time Lambda 76725000 1534500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89062e+03 1.17256e+04 1.61079e+01 5.84767e+01 -8.95260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35354e+04 -1.49362e+04 -1.23307e+05 3.06674e+04 -9.26394e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 5.06834e+01 2.11048e-04 DD step 76729999 load imb.: force 27.2% Step Time Lambda 76730000 1534600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02612e+03 1.19015e+04 3.04374e+01 6.30130e+01 -8.96363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44003e+04 -1.49575e+04 -1.23973e+05 3.06054e+04 -9.33677e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 5.76737e+00 1.96297e-04 DD step 76734999 load imb.: force 23.9% Step Time Lambda 76735000 1534700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05200e+03 1.17967e+04 1.46423e+01 5.50461e+01 -8.97358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37077e+04 -1.49942e+04 -1.23519e+05 3.04708e+04 -9.30485e+04 Temperature Pressure (bar) Constr. rmsd 2.98434e+02 6.37397e+01 2.03515e-04 DD step 76739999 load imb.: force 27.5% Step Time Lambda 76740000 1534800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28538e+03 1.18669e+04 1.86000e+01 3.40526e+01 -8.97520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40083e+04 -1.49172e+04 -1.23473e+05 3.04094e+04 -9.30632e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 1.01101e+02 1.92869e-04 DD step 76744999 load imb.: force 21.6% Step Time Lambda 76745000 1534900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08099e+03 1.18641e+04 7.89438e+00 6.31070e+01 -8.95054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42855e+04 -1.51894e+04 -1.23964e+05 3.05819e+04 -9.33824e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 -2.76737e+01 1.93825e-04 DD step 76749999 load imb.: force 26.3% Step Time Lambda 76750000 1535000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00709e+03 1.19272e+04 1.29686e+01 6.92742e+01 -8.94646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.50153e+04 -1.23417e+05 3.05589e+04 -9.28580e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 -2.59735e+01 2.00972e-04 DD step 76754999 load imb.: force 22.5% Step Time Lambda 76755000 1535100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15282e+03 1.17424e+04 7.33353e+00 5.94537e+01 -8.90315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35453e+04 -1.50431e+04 -1.22658e+05 3.08216e+04 -9.18364e+04 Temperature Pressure (bar) Constr. rmsd 3.01870e+02 2.17673e+01 1.98192e-04 DD step 76759999 load imb.: force 22.3% Step Time Lambda 76760000 1535200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86002e+03 1.19760e+04 6.54630e+00 3.29296e+01 -8.89783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37776e+04 -1.50489e+04 -1.22929e+05 3.03420e+04 -9.25872e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 7.01731e+00 1.97862e-04 DD step 76764999 load imb.: force 23.9% Step Time Lambda 76765000 1535300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10378e+03 1.20911e+04 2.31333e+01 3.92116e+01 -8.99465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37179e+04 -1.50185e+04 -1.23426e+05 3.11052e+04 -9.23204e+04 Temperature Pressure (bar) Constr. rmsd 3.04648e+02 6.48481e+01 1.96711e-04 DD step 76769999 load imb.: force 25.3% Step Time Lambda 76770000 1535400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02369e+03 1.19494e+04 1.17503e+01 5.71521e+01 -8.91912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37364e+04 -1.49336e+04 -1.22819e+05 3.07067e+04 -9.21125e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 1.71032e+01 1.98826e-04 DD step 76774999 load imb.: force 22.2% Step Time Lambda 76775000 1535500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01530e+03 1.19028e+04 1.41204e+01 5.55205e+01 -8.90536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39299e+04 -1.49583e+04 -1.22954e+05 3.04038e+04 -9.25502e+04 Temperature Pressure (bar) Constr. rmsd 2.97779e+02 -3.14130e+01 1.85683e-04 DD step 76779999 load imb.: force 25.1% Step Time Lambda 76780000 1535600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10131e+03 1.18527e+04 9.02544e+00 3.96437e+01 -8.90127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40943e+04 -1.51159e+04 -1.23220e+05 3.09356e+04 -9.22846e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 7.71844e+01 1.95925e-04 Writing checkpoint, step 76780630 at Thu Apr 2 23:07:57 2015 DD step 76784999 load imb.: force 26.1% Step Time Lambda 76785000 1535700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19732e+03 1.20776e+04 2.20873e+01 6.14969e+01 -8.97301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43003e+04 -1.51373e+04 -1.23809e+05 3.08383e+04 -9.29708e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 -1.65077e+01 1.94374e-04 DD step 76789999 load imb.: force 28.9% Step Time Lambda 76790000 1535800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29029e+03 1.17371e+04 1.15646e+01 5.08339e+01 -8.96638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35187e+04 -1.51022e+04 -1.23195e+05 3.05828e+04 -9.26121e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 5.52287e+01 1.99690e-04 DD step 76794999 load imb.: force 20.6% Step Time Lambda 76795000 1535900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89722e+03 1.18412e+04 2.70860e+01 6.78920e+01 -8.96800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34799e+04 -1.48792e+04 -1.23206e+05 3.07871e+04 -9.24186e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 3.80737e+01 2.09958e-04 DD step 76799999 load imb.: force 21.4% Step Time Lambda 76800000 1536000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84205e+03 1.20500e+04 9.28857e+00 5.15516e+01 -8.97632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38397e+04 -1.51450e+04 -1.23795e+05 3.03650e+04 -9.34300e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 -7.09957e+01 2.04909e-04 DD step 76804999 load imb.: force 21.1% Step Time Lambda 76805000 1536100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04108e+03 1.19120e+04 1.98214e+01 5.82514e+01 -8.93365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33171e+04 -1.49453e+04 -1.22568e+05 3.05874e+04 -9.19803e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -1.26414e+02 1.99729e-04 DD step 76809999 load imb.: force 25.3% Step Time Lambda 76810000 1536200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73430e+03 1.18021e+04 1.88861e+01 7.71846e+01 -8.90332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40789e+04 -1.50212e+04 -1.23501e+05 3.05818e+04 -9.29191e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 2.18027e+01 1.90797e-04 DD step 76814999 load imb.: force 23.0% Step Time Lambda 76815000 1536300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12211e+03 1.18675e+04 2.88511e+01 4.76443e+01 -8.96013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32552e+04 -1.49426e+04 -1.22733e+05 3.08077e+04 -9.19253e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -4.88279e+01 1.97575e-04 DD step 76819999 load imb.: force 25.9% Step Time Lambda 76820000 1536400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03795e+03 1.20109e+04 1.56701e+01 6.29409e+01 -8.97676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41640e+04 -1.50472e+04 -1.23851e+05 3.06799e+04 -9.31714e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 -5.04036e+01 1.92441e-04 DD step 76824999 load imb.: force 28.2% Step Time Lambda 76825000 1536500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03149e+03 1.20824e+04 2.00267e+01 5.16182e+01 -8.93710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41880e+04 -1.51068e+04 -1.23480e+05 3.06154e+04 -9.28649e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 4.37844e+01 2.04097e-04 DD step 76829999 load imb.: force 23.1% Step Time Lambda 76830000 1536600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26303e+03 1.18654e+04 2.97279e+01 5.61670e+01 -8.96914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31333e+04 -1.51377e+04 -1.22748e+05 3.07040e+04 -9.20441e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 2.39769e+00 1.98675e-04 DD step 76834999 load imb.: force 23.1% Step Time Lambda 76835000 1536700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96867e+03 1.17242e+04 2.10225e+01 5.20179e+01 -8.90527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38340e+04 -1.49246e+04 -1.23046e+05 3.04743e+04 -9.25712e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 -1.29120e+02 1.91009e-04 DD step 76839999 load imb.: force 23.6% Step Time Lambda 76840000 1536800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01440e+03 1.17381e+04 2.50687e+01 6.29403e+01 -9.04190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37223e+04 -1.49047e+04 -1.24205e+05 3.12146e+04 -9.29908e+04 Temperature Pressure (bar) Constr. rmsd 3.05720e+02 1.46310e+01 1.95830e-04 DD step 76844999 load imb.: force 26.2% Step Time Lambda 76845000 1536900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98838e+03 1.17415e+04 2.46892e+01 5.57465e+01 -8.97391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37807e+04 -1.49899e+04 -1.23699e+05 3.09223e+04 -9.27770e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 -5.88382e+01 2.02921e-04 DD step 76849999 load imb.: force 30.2% Step Time Lambda 76850000 1537000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09243e+03 1.20353e+04 2.30238e+01 6.89082e+01 -8.97988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37447e+04 -1.52759e+04 -1.23600e+05 3.04425e+04 -9.31573e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 -6.58850e+01 1.98331e-04 DD step 76854999 load imb.: force 22.7% Step Time Lambda 76855000 1537100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12121e+03 1.18174e+04 2.10995e+01 4.96595e+01 -8.91357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39053e+04 -1.50438e+04 -1.23075e+05 3.08352e+04 -9.22402e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 -3.81278e+01 2.02508e-04 DD step 76859999 load imb.: force 20.9% Step Time Lambda 76860000 1537200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12351e+03 1.18903e+04 2.78170e+01 5.91627e+01 -8.93568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43113e+04 -1.50896e+04 -1.23657e+05 3.00915e+04 -9.35654e+04 Temperature Pressure (bar) Constr. rmsd 2.94720e+02 -4.87842e+01 1.88503e-04 DD step 76864999 load imb.: force 26.9% Step Time Lambda 76865000 1537300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18935e+03 1.16920e+04 8.59768e+00 6.09259e+01 -8.95129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33695e+04 -1.48458e+04 -1.22777e+05 3.04408e+04 -9.23366e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 -1.04465e+01 1.89218e-04 DD step 76869999 load imb.: force 22.0% Step Time Lambda 76870000 1537400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14600e+03 1.19178e+04 2.58392e+01 5.18903e+01 -8.92878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38386e+04 -1.50453e+04 -1.23030e+05 3.02616e+04 -9.27686e+04 Temperature Pressure (bar) Constr. rmsd 2.96385e+02 -1.51865e+01 1.98199e-04 DD step 76874999 load imb.: force 26.6% Step Time Lambda 76875000 1537500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99451e+03 1.19096e+04 1.44567e+01 6.07832e+01 -8.95105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36263e+04 -1.50067e+04 -1.23164e+05 3.07207e+04 -9.24435e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 -3.04857e+01 2.01691e-04 DD step 76879999 load imb.: force 22.2% Step Time Lambda 76880000 1537600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99522e+03 1.16586e+04 2.02623e+01 6.04274e+01 -8.92264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36108e+04 -1.47093e+04 -1.22812e+05 3.05745e+04 -9.22375e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 5.49250e+01 1.88104e-04 DD step 76884999 load imb.: force 25.7% Step Time Lambda 76885000 1537700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97834e+03 1.18990e+04 1.82738e+01 5.26179e+01 -8.88772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39056e+04 -1.50404e+04 -1.22875e+05 3.06466e+04 -9.22284e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 3.29129e+01 2.00214e-04 DD step 76889999 load imb.: force 22.9% Step Time Lambda 76890000 1537800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95644e+03 1.17797e+04 2.46389e+01 5.36315e+01 -8.87457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40044e+04 -1.49788e+04 -1.22914e+05 3.06834e+04 -9.22310e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 -1.74424e+00 1.89863e-04 DD step 76894999 load imb.: force 24.0% Step Time Lambda 76895000 1537900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08863e+03 1.18893e+04 1.33029e+01 4.65522e+01 -8.92413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39810e+04 -1.51092e+04 -1.23294e+05 3.08005e+04 -9.24932e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 2.54301e+01 2.02221e-04 DD step 76899999 load imb.: force 20.3% Step Time Lambda 76900000 1538000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98145e+03 1.19034e+04 1.08815e+01 6.04149e+01 -8.96923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39615e+04 -1.50747e+04 -1.23772e+05 3.05608e+04 -9.32115e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 5.48103e+00 1.85033e-04 DD step 76904999 load imb.: force 27.6% Step Time Lambda 76905000 1538100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.17383e+04 1.20272e+01 7.02923e+01 -8.98478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36466e+04 -1.49458e+04 -1.23518e+05 3.04301e+04 -9.30879e+04 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 -7.31241e+01 1.93321e-04 DD step 76909999 load imb.: force 22.5% Step Time Lambda 76910000 1538200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13335e+03 1.20747e+04 2.27490e+01 7.90327e+01 -8.93690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42477e+04 -1.50730e+04 -1.23380e+05 3.11278e+04 -9.22520e+04 Temperature Pressure (bar) Constr. rmsd 3.04869e+02 -4.07289e+01 1.94461e-04 DD step 76914999 load imb.: force 21.0% Step Time Lambda 76915000 1538300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24548e+03 1.17954e+04 1.88182e+01 6.13564e+01 -8.93636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39171e+04 -1.50869e+04 -1.23247e+05 3.03288e+04 -9.29177e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 3.24485e+00 1.91324e-04 DD step 76919999 load imb.: force 19.8% Step Time Lambda 76920000 1538400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18051e+03 1.18089e+04 1.38115e+01 5.47417e+01 -8.90448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39301e+04 -1.50020e+04 -1.22919e+05 3.09095e+04 -9.20095e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 -6.95401e+01 1.96033e-04 DD step 76924999 load imb.: force 20.8% Step Time Lambda 76925000 1538500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06833e+03 1.18412e+04 2.34046e+01 5.36015e+01 -8.92290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37825e+04 -1.49736e+04 -1.22999e+05 3.01626e+04 -9.28360e+04 Temperature Pressure (bar) Constr. rmsd 2.95416e+02 3.79711e+01 1.90938e-04 DD step 76929999 load imb.: force 24.4% Step Time Lambda 76930000 1538600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15138e+03 1.17220e+04 2.35202e+01 8.33552e+01 -8.94621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34293e+04 -1.50281e+04 -1.22939e+05 3.10053e+04 -9.19339e+04 Temperature Pressure (bar) Constr. rmsd 3.03669e+02 -1.04378e+02 1.89583e-04 DD step 76934999 load imb.: force 25.5% Step Time Lambda 76935000 1538700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98408e+03 1.17758e+04 1.16088e+01 5.17394e+01 -8.92898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37298e+04 -1.49010e+04 -1.23097e+05 3.09206e+04 -9.21767e+04 Temperature Pressure (bar) Constr. rmsd 3.02840e+02 1.27914e+01 1.87721e-04 DD step 76939999 load imb.: force 24.2% Step Time Lambda 76940000 1538800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90448e+03 1.16519e+04 1.84401e+01 6.45222e+01 -8.90665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33919e+04 -1.48372e+04 -1.22656e+05 3.04231e+04 -9.22331e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 2.86736e+01 2.02054e-04 DD step 76944999 load imb.: force 20.9% Step Time Lambda 76945000 1538900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90803e+03 1.19586e+04 1.06520e+01 4.60547e+01 -8.89527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37942e+04 -1.49224e+04 -1.22746e+05 3.09576e+04 -9.17884e+04 Temperature Pressure (bar) Constr. rmsd 3.03202e+02 2.46267e+01 1.93151e-04 DD step 76949999 load imb.: force 24.2% Step Time Lambda 76950000 1539000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39800e+03 1.19037e+04 1.61196e+01 7.38337e+01 -8.90662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40576e+04 -1.52127e+04 -1.22945e+05 3.07378e+04 -9.22070e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 6.84539e+00 2.01650e-04 DD step 76954999 load imb.: force 21.2% Step Time Lambda 76955000 1539100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92357e+03 1.18201e+04 2.04620e+01 6.60188e+01 -8.93875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37483e+04 -1.48908e+04 -1.23197e+05 3.11274e+04 -9.20691e+04 Temperature Pressure (bar) Constr. rmsd 3.04865e+02 -1.45460e+01 1.89140e-04 DD step 76959999 load imb.: force 26.6% Step Time Lambda 76960000 1539200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05327e+03 1.16490e+04 1.36333e+01 5.74952e+01 -8.91200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29473e+04 -1.48231e+04 -1.22117e+05 3.05138e+04 -9.16031e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 -7.89528e+01 1.84530e-04 DD step 76964999 load imb.: force 26.4% Step Time Lambda 76965000 1539300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15329e+03 1.19062e+04 2.54412e+01 6.41794e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40518e+04 -1.52212e+04 -1.23377e+05 3.03313e+04 -9.30459e+04 Temperature Pressure (bar) Constr. rmsd 2.97068e+02 5.84445e+01 1.89892e-04 DD step 76969999 load imb.: force 20.9% Step Time Lambda 76970000 1539400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86964e+03 1.18921e+04 1.97969e+01 5.43771e+01 -8.93076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46422e+04 -1.50589e+04 -1.24173e+05 3.09440e+04 -9.32288e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 1.15998e+02 2.01035e-04 DD step 76974999 load imb.: force 29.1% Step Time Lambda 76975000 1539500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11208e+03 1.21085e+04 1.27985e+01 6.56233e+01 -8.88838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45209e+04 -1.52080e+04 -1.23314e+05 3.10426e+04 -9.22711e+04 Temperature Pressure (bar) Constr. rmsd 3.04034e+02 -1.04184e+02 1.99793e-04 DD step 76979999 load imb.: force 28.8% Step Time Lambda 76980000 1539600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04743e+03 1.17846e+04 7.65975e+00 7.14906e+01 -8.86380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43153e+04 -1.51435e+04 -1.23186e+05 3.08322e+04 -9.23535e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 5.49648e+01 2.05684e-04 DD step 76984999 load imb.: force 24.4% Step Time Lambda 76985000 1539700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05679e+03 1.17197e+04 9.81271e+00 5.43935e+01 -8.93592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36268e+04 -1.49086e+04 -1.23054e+05 3.04142e+04 -9.26397e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 -7.08633e+01 1.86794e-04 DD step 76989999 load imb.: force 21.8% Step Time Lambda 76990000 1539800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24299e+03 1.19142e+04 1.42928e+01 6.52289e+01 -8.92713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42738e+04 -1.51430e+04 -1.23451e+05 3.06973e+04 -9.27540e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 1.36913e+02 2.04838e-04 DD step 76994999 load imb.: force 28.6% Step Time Lambda 76995000 1539900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00940e+03 1.20030e+04 2.10259e+01 5.51340e+01 -8.97243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42393e+04 -1.51367e+04 -1.24012e+05 3.09461e+04 -9.30656e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 -7.69755e+00 2.10427e-04 DD step 76999999 load imb.: force 25.1% Step Time Lambda 77000000 1540000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13065e+03 1.20073e+04 1.17555e+01 8.23095e+01 -8.88803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44994e+04 -1.52913e+04 -1.23439e+05 3.07565e+04 -9.26825e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 -2.53525e+01 1.93369e-04 DD step 77004999 load imb.: force 27.5% Step Time Lambda 77005000 1540100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97113e+03 1.19508e+04 1.77777e+01 5.69000e+01 -8.92421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41400e+04 -1.50385e+04 -1.23424e+05 3.08364e+04 -9.25876e+04 Temperature Pressure (bar) Constr. rmsd 3.02015e+02 -2.25385e+01 1.97018e-04 DD step 77009999 load imb.: force 24.7% Step Time Lambda 77010000 1540200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99329e+03 1.17757e+04 2.21621e+01 4.82937e+01 -8.87279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42504e+04 -1.50097e+04 -1.23149e+05 3.01824e+04 -9.29661e+04 Temperature Pressure (bar) Constr. rmsd 2.95610e+02 4.38162e+01 1.91175e-04 DD step 77014999 load imb.: force 20.2% Step Time Lambda 77015000 1540300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03682e+03 1.18416e+04 1.32109e+01 5.90687e+01 -8.92870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.50812e+04 -1.23607e+05 3.02847e+04 -9.33225e+04 Temperature Pressure (bar) Constr. rmsd 2.96612e+02 -1.85204e+01 1.88603e-04 DD step 77019999 load imb.: force 23.8% Step Time Lambda 77020000 1540400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18337e+03 1.20265e+04 1.51981e+01 6.34727e+01 -8.92665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42470e+04 -1.50770e+04 -1.23302e+05 3.06056e+04 -9.26962e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 -2.08035e+01 1.89031e-04 DD step 77024999 load imb.: force 20.8% Step Time Lambda 77025000 1540500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04623e+03 1.17788e+04 1.40802e+01 6.14633e+01 -8.91417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37201e+04 -1.49267e+04 -1.22888e+05 3.04059e+04 -9.24821e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 1.48816e+01 1.89856e-04 DD step 77029999 load imb.: force 26.9% Step Time Lambda 77030000 1540600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18440e+03 1.20088e+04 1.06134e+01 6.97444e+01 -8.90783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42822e+04 -1.51491e+04 -1.23236e+05 3.10388e+04 -9.21972e+04 Temperature Pressure (bar) Constr. rmsd 3.03997e+02 -3.49874e+01 2.02798e-04 DD step 77034999 load imb.: force 21.9% Step Time Lambda 77035000 1540700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06549e+03 1.17357e+04 2.19279e+01 4.86553e+01 -8.91400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39774e+04 -1.49022e+04 -1.23148e+05 3.04637e+04 -9.26842e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 5.11754e+01 1.88510e-04 DD step 77039999 load imb.: force 23.5% Step Time Lambda 77040000 1540800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23800e+03 1.18181e+04 1.82054e+01 4.80345e+01 -8.92567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37663e+04 -1.50838e+04 -1.22984e+05 3.03301e+04 -9.26543e+04 Temperature Pressure (bar) Constr. rmsd 2.97057e+02 -5.82774e+01 1.89501e-04 DD step 77044999 load imb.: force 23.9% Step Time Lambda 77045000 1540900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90542e+03 1.19350e+04 1.61126e+01 6.41032e+01 -8.93888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40503e+04 -1.48479e+04 -1.23366e+05 3.03826e+04 -9.29838e+04 Temperature Pressure (bar) Constr. rmsd 2.97571e+02 8.20404e+00 1.96349e-04 DD step 77049999 load imb.: force 23.0% Step Time Lambda 77050000 1541000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01673e+03 1.18864e+04 1.63221e+01 4.96745e+01 -8.91885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35204e+04 -1.50262e+04 -1.22766e+05 3.07806e+04 -9.19852e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 3.83468e+01 2.02546e-04 DD step 77054999 load imb.: force 30.3% Step Time Lambda 77055000 1541100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91387e+03 1.17320e+04 2.50074e+01 4.51809e+01 -8.87462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35793e+04 -1.49291e+04 -1.22539e+05 3.08813e+04 -9.16573e+04 Temperature Pressure (bar) Constr. rmsd 3.02455e+02 1.90258e+01 1.97608e-04 DD step 77059999 load imb.: force 25.0% Step Time Lambda 77060000 1541200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90215e+03 1.17873e+04 1.60403e+01 6.64467e+01 -8.95168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.48978e+04 -1.23570e+05 3.06289e+04 -9.29410e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 -8.65103e+01 2.00103e-04 DD step 77064999 load imb.: force 23.2% Step Time Lambda 77065000 1541300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08574e+03 1.20233e+04 1.73947e+01 4.91469e+01 -8.90614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43045e+04 -1.50734e+04 -1.23264e+05 3.03996e+04 -9.28641e+04 Temperature Pressure (bar) Constr. rmsd 2.97737e+02 -1.72377e+00 1.87324e-04 DD step 77069999 load imb.: force 22.5% Step Time Lambda 77070000 1541400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00150e+03 1.18042e+04 1.50456e+01 8.84986e+01 -8.87300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39985e+04 -1.49313e+04 -1.22751e+05 3.06938e+04 -9.20568e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 1.68141e+01 1.97908e-04 DD step 77074999 load imb.: force 24.5% Step Time Lambda 77075000 1541500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04699e+03 1.18636e+04 1.41092e+01 5.50400e+01 -8.91821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37250e+04 -1.49745e+04 -1.22902e+05 3.05591e+04 -9.23429e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -9.06968e+01 1.97949e-04 DD step 77079999 load imb.: force 22.4% Step Time Lambda 77080000 1541600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14644e+03 1.17520e+04 1.43079e+01 6.41226e+01 -8.97769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34772e+04 -1.48957e+04 -1.23173e+05 3.06042e+04 -9.25686e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 -1.90332e+01 1.99259e-04 DD step 77084999 load imb.: force 24.2% Step Time Lambda 77085000 1541700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17015e+03 1.18601e+04 2.49780e+01 5.76504e+01 -8.97652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35791e+04 -1.50806e+04 -1.23312e+05 3.05994e+04 -9.27126e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 3.07815e+01 1.83534e-04 DD step 77089999 load imb.: force 29.2% Step Time Lambda 77090000 1541800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94621e+03 1.17385e+04 1.75824e+01 3.61087e+01 -8.93579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31814e+04 -1.49028e+04 -1.22704e+05 3.04693e+04 -9.22343e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 -1.78414e+02 1.98687e-04 DD step 77094999 load imb.: force 20.4% Step Time Lambda 77095000 1541900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95607e+03 1.18854e+04 1.44651e+01 4.55764e+01 -8.90933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36240e+04 -1.49260e+04 -1.22742e+05 3.04292e+04 -9.23125e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 5.07035e+01 2.00059e-04 DD step 77099999 load imb.: force 23.5% Step Time Lambda 77100000 1542000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11263e+03 1.18813e+04 2.33576e+01 7.33419e+01 -8.96359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38249e+04 -1.51301e+04 -1.23500e+05 3.06243e+04 -9.28760e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 4.32644e+01 1.91489e-04 DD step 77104999 load imb.: force 23.7% Step Time Lambda 77105000 1542100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96855e+03 1.21500e+04 1.27774e+01 9.13141e+01 -8.92433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43526e+04 -1.50701e+04 -1.23443e+05 3.09577e+04 -9.24856e+04 Temperature Pressure (bar) Constr. rmsd 3.03203e+02 5.55377e+01 2.00360e-04 DD step 77109999 load imb.: force 25.1% Step Time Lambda 77110000 1542200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07897e+03 1.21745e+04 2.60270e+01 6.53143e+01 -8.94319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41754e+04 -1.52377e+04 -1.23500e+05 3.10121e+04 -9.24881e+04 Temperature Pressure (bar) Constr. rmsd 3.03736e+02 2.35539e+01 2.08088e-04 DD step 77114999 load imb.: force 29.9% Step Time Lambda 77115000 1542300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17407e+03 1.16805e+04 1.33365e+01 7.81859e+01 -8.94683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39025e+04 -1.49682e+04 -1.23393e+05 3.02664e+04 -9.31265e+04 Temperature Pressure (bar) Constr. rmsd 2.96432e+02 1.70090e+01 2.03639e-04 DD step 77119999 load imb.: force 25.7% Step Time Lambda 77120000 1542400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92333e+03 1.19460e+04 2.17788e+01 6.26458e+01 -8.92900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48937e+04 -1.51136e+04 -1.24343e+05 3.04392e+04 -9.39042e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 8.71891e+01 1.94748e-04 DD step 77124999 load imb.: force 26.2% Step Time Lambda 77125000 1542500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08063e+03 1.17374e+04 1.69648e+01 7.20282e+01 -8.97428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36631e+04 -1.49233e+04 -1.23422e+05 3.08865e+04 -9.25356e+04 Temperature Pressure (bar) Constr. rmsd 3.02506e+02 1.40835e+00 1.96197e-04 DD step 77129999 load imb.: force 25.7% Step Time Lambda 77130000 1542600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12439e+03 1.19290e+04 9.65501e+00 6.09301e+01 -8.87298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38476e+04 -1.51215e+04 -1.22575e+05 3.06211e+04 -9.19539e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 -1.90452e+01 1.92605e-04 DD step 77134999 load imb.: force 31.1% Step Time Lambda 77135000 1542700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22143e+03 1.17013e+04 1.53284e+01 5.71725e+01 -8.93403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38470e+04 -1.49984e+04 -1.23190e+05 3.07432e+04 -9.24473e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 7.27311e+01 2.07486e-04 DD step 77139999 load imb.: force 22.5% Step Time Lambda 77140000 1542800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15679e+03 1.19395e+04 2.12473e+01 4.38017e+01 -8.90385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40949e+04 -1.51457e+04 -1.23118e+05 3.11465e+04 -9.19711e+04 Temperature Pressure (bar) Constr. rmsd 3.05053e+02 -5.91036e+01 1.86408e-04 DD step 77144999 load imb.: force 24.4% Step Time Lambda 77145000 1542900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14536e+03 1.18281e+04 1.17170e+01 5.38450e+01 -8.93966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.49641e+04 -1.23243e+05 3.03724e+04 -9.28703e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 -8.45222e+01 2.03021e-04 DD step 77149999 load imb.: force 24.3% Step Time Lambda 77150000 1543000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11557e+03 1.17259e+04 2.00432e+01 6.70025e+01 -8.94119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36397e+04 -1.49779e+04 -1.23101e+05 3.05819e+04 -9.25191e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 -2.56266e+01 1.91726e-04 DD step 77154999 load imb.: force 24.7% Step Time Lambda 77155000 1543100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86439e+03 1.18905e+04 2.58331e+01 5.28773e+01 -8.88047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40525e+04 -1.49656e+04 -1.22989e+05 3.04748e+04 -9.25143e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 1.21625e+02 1.93507e-04 DD step 77159999 load imb.: force 26.5% Step Time Lambda 77160000 1543200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89796e+03 1.20502e+04 1.48908e+01 5.00790e+01 -8.90220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41963e+04 -1.51786e+04 -1.23384e+05 3.04131e+04 -9.29706e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 -2.81354e+01 1.88418e-04 DD step 77164999 load imb.: force 23.0% Step Time Lambda 77165000 1543300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18075e+03 1.19146e+04 1.11351e+01 7.44935e+01 -8.90203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42477e+04 -1.50250e+04 -1.23112e+05 3.04100e+04 -9.27020e+04 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 -8.65551e+00 1.86968e-04 DD step 77169999 load imb.: force 23.9% Step Time Lambda 77170000 1543400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00076e+03 1.18882e+04 1.62721e+01 3.59597e+01 -8.94031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41424e+04 -1.49749e+04 -1.23579e+05 3.09386e+04 -9.26406e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -3.19351e+01 2.00234e-04 DD step 77174999 load imb.: force 21.7% Step Time Lambda 77175000 1543500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21437e+03 1.18406e+04 1.68868e+01 4.89600e+01 -8.92659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36406e+04 -1.50086e+04 -1.22794e+05 3.09275e+04 -9.18668e+04 Temperature Pressure (bar) Constr. rmsd 3.02907e+02 -1.28023e+02 2.05672e-04 DD step 77179999 load imb.: force 24.8% Step Time Lambda 77180000 1543600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10497e+03 1.17485e+04 1.59724e+01 4.89379e+01 -8.96958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38975e+04 -1.49521e+04 -1.23627e+05 3.04089e+04 -9.32182e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 -3.91567e+01 2.03372e-04 DD step 77184999 load imb.: force 23.2% Step Time Lambda 77185000 1543700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07423e+03 1.19732e+04 2.53574e+01 5.05696e+01 -8.92971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37391e+04 -1.50616e+04 -1.22975e+05 3.08759e+04 -9.20987e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 -1.00208e+01 1.86749e-04 DD step 77189999 load imb.: force 24.5% Step Time Lambda 77190000 1543800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06032e+03 1.16991e+04 9.45071e+00 6.25791e+01 -8.92945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34768e+04 -1.50025e+04 -1.22942e+05 3.08071e+04 -9.21352e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 -2.15280e+01 1.96672e-04 DD step 77194999 load imb.: force 19.0% Step Time Lambda 77195000 1543900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05625e+03 1.18606e+04 1.63642e+01 6.26310e+01 -8.88935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42950e+04 -1.49303e+04 -1.23123e+05 3.10303e+04 -9.20926e+04 Temperature Pressure (bar) Constr. rmsd 3.03915e+02 1.29633e+02 2.06395e-04 DD step 77199999 load imb.: force 23.2% Step Time Lambda 77200000 1544000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11724e+03 1.17987e+04 2.12740e+01 6.18357e+01 -8.94935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36211e+04 -1.50207e+04 -1.23136e+05 3.06751e+04 -9.24611e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 1.24884e+02 1.92510e-04 DD step 77204999 load imb.: force 23.9% Step Time Lambda 77205000 1544100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01012e+03 1.21112e+04 2.33110e+01 7.66857e+01 -8.90675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.51793e+04 -1.23103e+05 3.08029e+04 -9.23005e+04 Temperature Pressure (bar) Constr. rmsd 3.01687e+02 -7.41959e+01 1.80701e-04 DD step 77209999 load imb.: force 27.6% Step Time Lambda 77210000 1544200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95555e+03 1.21327e+04 1.31898e+01 4.88054e+01 -8.93549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40310e+04 -1.51270e+04 -1.23363e+05 3.01526e+04 -9.32101e+04 Temperature Pressure (bar) Constr. rmsd 2.95318e+02 1.00219e+02 1.99956e-04 DD step 77214999 load imb.: force 29.2% Step Time Lambda 77215000 1544300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18168e+03 1.20216e+04 1.39572e+01 4.58482e+01 -8.93636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40881e+04 -1.51422e+04 -1.23331e+05 3.04570e+04 -9.28737e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 -2.31596e+01 1.90455e-04 DD step 77219999 load imb.: force 22.2% Step Time Lambda 77220000 1544400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05790e+03 1.16772e+04 1.40219e+01 7.89660e+01 -8.95629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33411e+04 -1.49416e+04 -1.23018e+05 3.04620e+04 -9.25556e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 -2.17412e+01 1.95000e-04 DD step 77224999 load imb.: force 27.7% Step Time Lambda 77225000 1544500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94018e+03 1.19200e+04 1.49562e+01 4.69944e+01 -8.93780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41349e+04 -1.49924e+04 -1.23583e+05 3.06419e+04 -9.29413e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 5.14613e+01 2.00268e-04 DD step 77229999 load imb.: force 26.3% Step Time Lambda 77230000 1544600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20779e+03 1.18551e+04 1.36496e+01 7.31519e+01 -8.89664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36424e+04 -1.50332e+04 -1.22492e+05 3.09775e+04 -9.15149e+04 Temperature Pressure (bar) Constr. rmsd 3.03397e+02 -6.74824e+01 2.01860e-04 DD step 77234999 load imb.: force 26.3% Step Time Lambda 77235000 1544700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17039e+03 1.18701e+04 1.45199e+01 4.28019e+01 -8.96759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33905e+04 -1.49477e+04 -1.22916e+05 3.07014e+04 -9.22149e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -7.06912e+00 1.98515e-04 Writing checkpoint, step 77235230 at Thu Apr 2 23:22:57 2015 DD step 77239999 load imb.: force 22.4% Step Time Lambda 77240000 1544800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16700e+03 1.17590e+04 3.26744e+01 5.40993e+01 -8.96424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34586e+04 -1.48905e+04 -1.22979e+05 3.09100e+04 -9.20688e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 -1.65968e+01 2.02527e-04 DD step 77244999 load imb.: force 27.6% Step Time Lambda 77245000 1544900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12487e+03 1.19014e+04 1.02399e+01 4.79224e+01 -8.92517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37137e+04 -1.50672e+04 -1.22948e+05 3.02699e+04 -9.26783e+04 Temperature Pressure (bar) Constr. rmsd 2.96466e+02 -9.42071e+01 2.18851e-04 DD step 77249999 load imb.: force 22.0% Step Time Lambda 77250000 1545000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17959e+03 1.19804e+04 1.05225e+01 5.53219e+01 -8.90706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38573e+04 -1.49537e+04 -1.22656e+05 3.01591e+04 -9.24967e+04 Temperature Pressure (bar) Constr. rmsd 2.95382e+02 -1.57950e+01 1.95243e-04 DD step 77254999 load imb.: force 20.9% Step Time Lambda 77255000 1545100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84479e+03 1.17722e+04 1.64306e+01 4.91201e+01 -8.97009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35309e+04 -1.48672e+04 -1.23416e+05 3.09846e+04 -9.24318e+04 Temperature Pressure (bar) Constr. rmsd 3.03467e+02 -2.60542e+01 2.13061e-04 DD step 77259999 load imb.: force 28.5% Step Time Lambda 77260000 1545200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16998e+03 1.20373e+04 1.33845e+01 3.58512e+01 -8.88835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45147e+04 -1.51745e+04 -1.23316e+05 3.04579e+04 -9.28583e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 3.76769e+01 1.97912e-04 DD step 77264999 load imb.: force 25.2% Step Time Lambda 77265000 1545300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24054e+03 1.16702e+04 2.05190e+01 7.84740e+01 -8.91343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37509e+04 -1.49424e+04 -1.22818e+05 3.11136e+04 -9.17043e+04 Temperature Pressure (bar) Constr. rmsd 3.04730e+02 6.40219e+01 1.88808e-04 DD step 77269999 load imb.: force 23.6% Step Time Lambda 77270000 1545400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35361e+03 1.20351e+04 1.72950e+01 4.97300e+01 -8.84833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44654e+04 -1.51029e+04 -1.22596e+05 3.08694e+04 -9.17264e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 6.71339e+01 2.08925e-04 DD step 77274999 load imb.: force 22.2% Step Time Lambda 77275000 1545500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28690e+03 1.17588e+04 8.16569e+00 4.25199e+01 -8.95043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43187e+04 -1.51323e+04 -1.23859e+05 3.06003e+04 -9.32587e+04 Temperature Pressure (bar) Constr. rmsd 2.99702e+02 -8.30769e-01 2.02389e-04 DD step 77279999 load imb.: force 22.5% Step Time Lambda 77280000 1545600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19624e+03 1.19373e+04 1.86523e+01 8.06970e+01 -8.96942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39073e+04 -1.51618e+04 -1.23530e+05 3.06949e+04 -9.28355e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 7.45050e+01 2.01525e-04 DD step 77284999 load imb.: force 27.4% Step Time Lambda 77285000 1545700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05817e+03 1.19514e+04 2.37932e+01 6.53897e+01 -8.88148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.50349e+04 -1.23105e+05 3.04929e+04 -9.26125e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 3.95359e+01 2.02263e-04 DD step 77289999 load imb.: force 30.7% Step Time Lambda 77290000 1545800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26683e+03 1.17948e+04 1.96163e+01 5.03576e+01 -8.91744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39900e+04 -1.51288e+04 -1.23162e+05 3.04121e+04 -9.27495e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 1.13990e+01 1.84822e-04 DD step 77294999 load imb.: force 22.2% Step Time Lambda 77295000 1545900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94048e+03 1.18470e+04 1.65621e+01 7.23888e+01 -8.92331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39919e+04 -1.48861e+04 -1.23235e+05 3.07045e+04 -9.25302e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 5.28929e+01 1.97134e-04 DD step 77299999 load imb.: force 23.9% Step Time Lambda 77300000 1546000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12608e+03 1.19050e+04 1.59777e+01 5.46859e+01 -8.91544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34926e+04 -1.50423e+04 -1.22588e+05 3.06316e+04 -9.19560e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 3.00271e+01 2.04425e-04 DD step 77304999 load imb.: force 27.7% Step Time Lambda 77305000 1546100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90424e+03 1.18802e+04 1.19019e+01 5.38658e+01 -8.96148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37021e+04 -1.49560e+04 -1.23423e+05 3.06839e+04 -9.27388e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -2.29521e+01 2.00726e-04 DD step 77309999 load imb.: force 24.0% Step Time Lambda 77310000 1546200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00000e+03 1.17924e+04 1.80395e+01 5.53471e+01 -8.86958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43849e+04 -1.50134e+04 -1.23228e+05 3.06544e+04 -9.25739e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 6.77727e+01 1.94709e-04 DD step 77314999 load imb.: force 26.9% Step Time Lambda 77315000 1546300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18423e+03 1.18374e+04 2.20261e+01 7.95628e+01 -8.96190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37600e+04 -1.50397e+04 -1.23295e+05 3.04373e+04 -9.28581e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -6.54623e+01 1.92739e-04 DD step 77319999 load imb.: force 26.8% Step Time Lambda 77320000 1546400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13589e+03 1.19683e+04 1.33246e+01 8.41248e+01 -8.95736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37148e+04 -1.49936e+04 -1.23080e+05 3.03292e+04 -9.27511e+04 Temperature Pressure (bar) Constr. rmsd 2.97048e+02 -4.43546e+01 1.98611e-04 DD step 77324999 load imb.: force 29.9% Step Time Lambda 77325000 1546500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08779e+03 1.20387e+04 1.96730e+01 3.98274e+01 -8.86386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35692e+04 -1.50136e+04 -1.22036e+05 3.04584e+04 -9.15772e+04 Temperature Pressure (bar) Constr. rmsd 2.98312e+02 -5.94520e+00 1.95689e-04 DD step 77329999 load imb.: force 30.6% Step Time Lambda 77330000 1546600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92924e+03 1.19802e+04 2.34556e+01 5.42773e+01 -8.94022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40457e+04 -1.49612e+04 -1.23422e+05 3.05702e+04 -9.28518e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 4.60522e+00 1.97838e-04 DD step 77334999 load imb.: force 32.5% Step Time Lambda 77335000 1546700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25023e+03 1.20981e+04 2.55663e+01 5.07939e+01 -9.00318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40315e+04 -1.51060e+04 -1.23745e+05 3.07629e+04 -9.29817e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 -1.10258e+02 1.96571e-04 DD step 77339999 load imb.: force 28.3% Step Time Lambda 77340000 1546800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02164e+03 1.19220e+04 2.05300e+01 6.60906e+01 -8.95488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40808e+04 -1.50798e+04 -1.23679e+05 3.05624e+04 -9.31167e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -1.97442e+01 1.83480e-04 DD step 77344999 load imb.: force 24.5% Step Time Lambda 77345000 1546900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21675e+03 1.18211e+04 1.59097e+01 6.36293e+01 -8.93479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38803e+04 -1.49192e+04 -1.23030e+05 3.06109e+04 -9.24190e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 -2.10290e+01 1.92496e-04 DD step 77349999 load imb.: force 20.2% Step Time Lambda 77350000 1547000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94455e+03 1.18715e+04 1.26458e+01 5.39295e+01 -8.95649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34816e+04 -1.49174e+04 -1.23081e+05 3.00841e+04 -9.29973e+04 Temperature Pressure (bar) Constr. rmsd 2.94647e+02 -3.39453e+01 1.92868e-04 DD step 77354999 load imb.: force 23.5% Step Time Lambda 77355000 1547100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11256e+03 1.18857e+04 2.39623e+01 4.70999e+01 -8.92135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39913e+04 -1.50349e+04 -1.23170e+05 3.08911e+04 -9.22792e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 -6.99982e+01 2.05536e-04 DD step 77359999 load imb.: force 23.7% Step Time Lambda 77360000 1547200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25428e+03 1.20626e+04 1.06742e+01 6.71256e+01 -8.92314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44194e+04 -1.50852e+04 -1.23341e+05 3.08600e+04 -9.24813e+04 Temperature Pressure (bar) Constr. rmsd 3.02246e+02 2.10060e+01 2.04251e-04 DD step 77364999 load imb.: force 22.7% Step Time Lambda 77365000 1547300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10319e+03 1.18323e+04 1.13399e+01 6.32146e+01 -8.96862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34829e+04 -1.50524e+04 -1.23211e+05 3.06489e+04 -9.25625e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -1.37631e+02 1.99068e-04 DD step 77369999 load imb.: force 21.9% Step Time Lambda 77370000 1547400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84710e+03 1.19364e+04 2.19977e+01 4.68194e+01 -8.91691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37608e+04 -1.50062e+04 -1.23084e+05 3.03956e+04 -9.26882e+04 Temperature Pressure (bar) Constr. rmsd 2.97697e+02 1.27771e+01 2.04829e-04 DD step 77374999 load imb.: force 27.0% Step Time Lambda 77375000 1547500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06178e+03 1.19005e+04 1.23339e+01 6.47917e+01 -8.98611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33954e+04 -1.50930e+04 -1.23310e+05 3.04497e+04 -9.28606e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 -7.88322e+01 1.93662e-04 DD step 77379999 load imb.: force 22.5% Step Time Lambda 77380000 1547600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24387e+03 1.18210e+04 1.46049e+01 4.80504e+01 -8.95895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.51434e+04 -1.23850e+05 3.01923e+04 -9.36582e+04 Temperature Pressure (bar) Constr. rmsd 2.95707e+02 8.46260e+01 2.03782e-04 DD step 77384999 load imb.: force 22.3% Step Time Lambda 77385000 1547700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88641e+03 1.18449e+04 1.58428e+01 6.65352e+01 -8.87420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33365e+04 -1.49595e+04 -1.22224e+05 3.06954e+04 -9.15288e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 2.61271e+01 1.93928e-04 DD step 77389999 load imb.: force 26.5% Step Time Lambda 77390000 1547800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02090e+03 1.19043e+04 2.89373e+01 6.46232e+01 -8.92995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40198e+04 -1.49203e+04 -1.23221e+05 3.04143e+04 -9.28066e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 1.06388e+02 2.00544e-04 DD step 77394999 load imb.: force 25.9% Step Time Lambda 77395000 1547900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98123e+03 1.19781e+04 3.93320e+01 7.18641e+01 -8.89374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39445e+04 -1.51229e+04 -1.22934e+05 3.04318e+04 -9.25025e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 6.72005e+00 2.10553e-04 DD step 77399999 load imb.: force 23.8% Step Time Lambda 77400000 1548000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06421e+03 1.17714e+04 1.43779e+01 7.56457e+01 -8.96065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39611e+04 -1.49644e+04 -1.23606e+05 3.04197e+04 -9.31865e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 2.32997e+01 1.99098e-04 DD step 77404999 load imb.: force 21.9% Step Time Lambda 77405000 1548100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07443e+03 1.20023e+04 1.61024e+01 6.29300e+01 -8.88873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40172e+04 -1.52603e+04 -1.23009e+05 3.06111e+04 -9.23979e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 3.52187e+01 1.96155e-04 DD step 77409999 load imb.: force 24.7% Step Time Lambda 77410000 1548200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27762e+03 1.18931e+04 9.44091e+00 7.65661e+01 -8.96907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40651e+04 -1.51508e+04 -1.23650e+05 3.08687e+04 -9.27812e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 5.39267e+00 1.94933e-04 DD step 77414999 load imb.: force 28.3% Step Time Lambda 77415000 1548300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12803e+03 1.20546e+04 1.26087e+01 7.53852e+01 -8.91264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40672e+04 -1.49664e+04 -1.22889e+05 3.05993e+04 -9.22902e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -3.01882e+01 1.95064e-04 DD step 77419999 load imb.: force 24.9% Step Time Lambda 77420000 1548400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.19239e+04 2.47836e+01 6.29601e+01 -8.99850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38734e+04 -1.50178e+04 -1.23848e+05 3.09483e+04 -9.29001e+04 Temperature Pressure (bar) Constr. rmsd 3.03111e+02 1.41511e+02 2.10654e-04 DD step 77424999 load imb.: force 25.0% Step Time Lambda 77425000 1548500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06344e+03 1.18912e+04 2.74307e+01 3.88335e+01 -8.89865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.50577e+04 -1.23181e+05 3.05210e+04 -9.26604e+04 Temperature Pressure (bar) Constr. rmsd 2.98926e+02 -8.77473e+00 1.91381e-04 DD step 77429999 load imb.: force 28.2% Step Time Lambda 77430000 1548600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14662e+03 1.20146e+04 1.28158e+01 5.01522e+01 -8.87326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40453e+04 -1.51695e+04 -1.22723e+05 3.04071e+04 -9.23161e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 1.28985e+02 2.02171e-04 DD step 77434999 load imb.: force 23.3% Step Time Lambda 77435000 1548700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14505e+03 1.19437e+04 2.14692e+01 5.83232e+01 -8.97218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39827e+04 -1.51503e+04 -1.23686e+05 3.05119e+04 -9.31744e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 -4.68601e+01 1.93494e-04 DD step 77439999 load imb.: force 31.2% Step Time Lambda 77440000 1548800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97904e+03 1.20822e+04 3.37878e+01 6.91189e+01 -8.94274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40678e+04 -1.51130e+04 -1.23444e+05 3.03823e+04 -9.30616e+04 Temperature Pressure (bar) Constr. rmsd 2.97568e+02 6.58089e+01 2.00181e-04 DD step 77444999 load imb.: force 22.6% Step Time Lambda 77445000 1548900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28405e+03 1.20112e+04 2.06498e+01 4.96704e+01 -8.94941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42561e+04 -1.52175e+04 -1.23602e+05 3.05701e+04 -9.30320e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 5.37377e+00 1.87582e-04 DD step 77449999 load imb.: force 24.3% Step Time Lambda 77450000 1549000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83834e+03 1.19340e+04 2.39284e+01 5.54534e+01 -8.91457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40832e+04 -1.50102e+04 -1.23387e+05 3.01894e+04 -9.31980e+04 Temperature Pressure (bar) Constr. rmsd 2.95678e+02 -1.15055e+02 1.97706e-04 DD step 77454999 load imb.: force 21.5% Step Time Lambda 77455000 1549100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09103e+03 1.17550e+04 1.37120e+01 7.76084e+01 -8.96214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39058e+04 -1.49032e+04 -1.23493e+05 3.08647e+04 -9.26284e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 5.40343e+01 2.03040e-04 DD step 77459999 load imb.: force 22.4% Step Time Lambda 77460000 1549200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95436e+03 1.15774e+04 1.45459e+01 6.36213e+01 -8.96271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37968e+04 -1.48677e+04 -1.23682e+05 3.04853e+04 -9.31964e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 3.65376e+01 1.86647e-04 DD step 77464999 load imb.: force 19.6% Step Time Lambda 77465000 1549300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12828e+03 1.18948e+04 2.36827e+01 7.90775e+01 -8.89980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37426e+04 -1.50133e+04 -1.22628e+05 3.04927e+04 -9.21353e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -4.69843e+01 1.90058e-04 DD step 77469999 load imb.: force 24.9% Step Time Lambda 77470000 1549400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97928e+03 1.18969e+04 1.78768e+01 4.75275e+01 -8.88557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40312e+04 -1.49791e+04 -1.22924e+05 3.09422e+04 -9.19822e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 -8.83040e+01 2.05142e-04 DD step 77474999 load imb.: force 25.6% Step Time Lambda 77475000 1549500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15084e+03 1.18571e+04 1.38644e+01 8.13422e+01 -8.87277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35754e+04 -1.50044e+04 -1.22204e+05 3.04584e+04 -9.17459e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 -6.22751e+01 1.93534e-04 DD step 77479999 load imb.: force 22.9% Step Time Lambda 77480000 1549600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86556e+03 1.20505e+04 1.27588e+01 4.90783e+01 -8.97037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39915e+04 -1.51446e+04 -1.23862e+05 3.04204e+04 -9.34416e+04 Temperature Pressure (bar) Constr. rmsd 2.97940e+02 -7.98564e+00 1.92727e-04 DD step 77484999 load imb.: force 27.1% Step Time Lambda 77485000 1549700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05609e+03 1.19544e+04 2.06814e+01 6.15710e+01 -8.90963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37239e+04 -1.49732e+04 -1.22701e+05 3.12511e+04 -9.14495e+04 Temperature Pressure (bar) Constr. rmsd 3.06077e+02 7.14118e-01 1.91098e-04 DD step 77489999 load imb.: force 27.3% Step Time Lambda 77490000 1549800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99181e+03 1.16456e+04 2.93553e+01 7.44994e+01 -8.90258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36354e+04 -1.47417e+04 -1.22662e+05 3.06708e+04 -9.19909e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 3.31683e+01 1.88001e-04 DD step 77494999 load imb.: force 20.2% Step Time Lambda 77495000 1549900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24749e+03 1.17674e+04 1.11970e+01 7.16293e+01 -8.91621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44087e+04 -1.51034e+04 -1.23576e+05 3.03871e+04 -9.31892e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 1.30789e+02 1.93512e-04 DD step 77499999 load imb.: force 22.9% Step Time Lambda 77500000 1550000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10860e+03 1.19906e+04 2.40641e+01 6.87425e+01 -8.92023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40021e+04 -1.50690e+04 -1.23082e+05 3.05333e+04 -9.25482e+04 Temperature Pressure (bar) Constr. rmsd 2.99047e+02 6.16595e+01 2.02987e-04 DD step 77504999 load imb.: force 21.6% Step Time Lambda 77505000 1550100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96388e+03 1.18067e+04 1.92097e+01 6.93981e+01 -8.94281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38229e+04 -1.51133e+04 -1.23505e+05 3.04795e+04 -9.30256e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 -6.21600e+01 1.85106e-04 DD step 77509999 load imb.: force 25.8% Step Time Lambda 77510000 1550200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16048e+03 1.16919e+04 1.06011e+01 5.42485e+01 -8.92703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35233e+04 -1.49761e+04 -1.22852e+05 3.04844e+04 -9.23680e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 -1.88949e+01 1.78196e-04 DD step 77514999 load imb.: force 23.0% Step Time Lambda 77515000 1550300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88431e+03 1.20152e+04 2.04209e+01 8.53367e+01 -8.93249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48561e+04 -1.50654e+04 -1.24241e+05 3.06419e+04 -9.35992e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 4.24650e+01 1.92818e-04 DD step 77519999 load imb.: force 25.9% Step Time Lambda 77520000 1550400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03433e+03 1.18056e+04 1.73303e+01 5.97475e+01 -8.94338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36507e+04 -1.49428e+04 -1.23110e+05 3.09921e+04 -9.21182e+04 Temperature Pressure (bar) Constr. rmsd 3.03540e+02 4.37872e+01 2.08150e-04 DD step 77524999 load imb.: force 22.1% Step Time Lambda 77525000 1550500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12514e+03 1.17145e+04 1.84955e+01 4.82587e+01 -8.85876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37680e+04 -1.50374e+04 -1.22487e+05 3.09352e+04 -9.15514e+04 Temperature Pressure (bar) Constr. rmsd 3.02982e+02 6.75096e+01 2.07056e-04 DD step 77529999 load imb.: force 24.5% Step Time Lambda 77530000 1550600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98292e+03 1.18766e+04 1.74788e+01 4.83299e+01 -8.94852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37609e+04 -1.50962e+04 -1.23417e+05 3.08454e+04 -9.25716e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 1.32860e+02 2.00475e-04 DD step 77534999 load imb.: force 25.6% Step Time Lambda 77535000 1550700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94083e+03 1.20108e+04 1.65726e+01 4.90617e+01 -8.90002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.51546e+04 -1.23553e+05 3.07932e+04 -9.27599e+04 Temperature Pressure (bar) Constr. rmsd 3.01592e+02 -4.89246e+00 1.81154e-04 DD step 77539999 load imb.: force 26.5% Step Time Lambda 77540000 1550800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00231e+03 1.18730e+04 1.38883e+01 5.41478e+01 -8.94889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45847e+04 -1.49893e+04 -1.24119e+05 3.09273e+04 -9.31922e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 1.33715e+02 2.07487e-04 DD step 77544999 load imb.: force 20.7% Step Time Lambda 77545000 1550900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90919e+03 1.19935e+04 1.87682e+01 5.92864e+01 -8.96246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34643e+04 -1.50681e+04 -1.23176e+05 3.04425e+04 -9.27338e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 -1.28972e+02 1.96120e-04 DD step 77549999 load imb.: force 23.6% Step Time Lambda 77550000 1551000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94098e+03 1.19158e+04 1.39887e+01 5.60850e+01 -8.94130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32661e+04 -1.49818e+04 -1.22734e+05 3.03570e+04 -9.23770e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 3.92916e+01 1.96012e-04 DD step 77554999 load imb.: force 23.5% Step Time Lambda 77555000 1551100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90373e+03 1.19089e+04 1.80330e+01 5.91461e+01 -8.94576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36019e+04 -1.49273e+04 -1.23097e+05 3.06912e+04 -9.24058e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 -1.15794e+02 1.86615e-04 DD step 77559999 load imb.: force 18.9% Step Time Lambda 77560000 1551200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94770e+03 1.19491e+04 1.81147e+01 8.54036e+01 -8.87622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39329e+04 -1.49437e+04 -1.22638e+05 3.07597e+04 -9.18788e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 2.49841e+01 1.88371e-04 DD step 77564999 load imb.: force 23.4% Step Time Lambda 77565000 1551300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98257e+03 1.17051e+04 3.32742e+01 7.10839e+01 -8.93269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37791e+04 -1.50599e+04 -1.23374e+05 3.07101e+04 -9.26638e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 -1.32710e+01 2.11098e-04 DD step 77569999 load imb.: force 23.9% Step Time Lambda 77570000 1551400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87636e+03 1.19710e+04 1.98942e+01 5.38256e+01 -8.91968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42311e+04 -1.50855e+04 -1.23592e+05 3.09199e+04 -9.26724e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 -3.55014e+01 2.14399e-04 DD step 77574999 load imb.: force 24.1% Step Time Lambda 77575000 1551500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29569e+03 1.18930e+04 1.14749e+01 6.84725e+01 -8.94006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.51730e+04 -1.23876e+05 3.03190e+04 -9.35571e+04 Temperature Pressure (bar) Constr. rmsd 2.96948e+02 1.00214e+02 1.94679e-04 DD step 77579999 load imb.: force 24.3% Step Time Lambda 77580000 1551600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02240e+03 1.17127e+04 2.61280e+01 6.38320e+01 -8.90443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38332e+04 -1.49167e+04 -1.22969e+05 3.08236e+04 -9.21454e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 1.23152e+02 1.93486e-04 DD step 77584999 load imb.: force 22.2% Step Time Lambda 77585000 1551700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15979e+03 1.19785e+04 9.36394e+00 8.48901e+01 -8.92259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40076e+04 -1.50638e+04 -1.23065e+05 3.01787e+04 -9.28861e+04 Temperature Pressure (bar) Constr. rmsd 2.95574e+02 -8.48583e+01 1.91195e-04 DD step 77589999 load imb.: force 25.9% Step Time Lambda 77590000 1551800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18159e+03 1.18068e+04 1.81988e+01 7.93094e+01 -8.95319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40988e+04 -1.51139e+04 -1.23659e+05 3.06462e+04 -9.30125e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 4.79035e+00 1.98415e-04 DD step 77594999 load imb.: force 23.7% Step Time Lambda 77595000 1551900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20247e+03 1.19667e+04 1.89567e+01 5.95620e+01 -8.95116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37809e+04 -1.50652e+04 -1.23110e+05 3.07659e+04 -9.23442e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 -2.99946e+01 1.99647e-04 DD step 77599999 load imb.: force 28.2% Step Time Lambda 77600000 1552000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19139e+03 1.18163e+04 2.21277e+01 7.14871e+01 -8.92967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35664e+04 -1.49517e+04 -1.22713e+05 3.10230e+04 -9.16905e+04 Temperature Pressure (bar) Constr. rmsd 3.03843e+02 8.28571e+00 1.94278e-04 DD step 77604999 load imb.: force 28.5% Step Time Lambda 77605000 1552100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88989e+03 1.19158e+04 1.17265e+01 7.82530e+01 -8.92079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40671e+04 -1.49535e+04 -1.23333e+05 3.02667e+04 -9.30661e+04 Temperature Pressure (bar) Constr. rmsd 2.96435e+02 -1.25000e+02 1.92012e-04 DD step 77609999 load imb.: force 25.5% Step Time Lambda 77610000 1552200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13257e+03 1.18923e+04 1.55141e+01 7.06019e+01 -8.93264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41972e+04 -1.49730e+04 -1.23386e+05 3.11231e+04 -9.22624e+04 Temperature Pressure (bar) Constr. rmsd 3.04823e+02 3.50405e+01 2.01430e-04 DD step 77614999 load imb.: force 25.5% Step Time Lambda 77615000 1552300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87893e+03 1.18161e+04 2.74894e+01 5.06454e+01 -8.90123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38568e+04 -1.49194e+04 -1.23015e+05 3.08845e+04 -9.21308e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 -4.82040e+01 2.03861e-04 DD step 77619999 load imb.: force 23.3% Step Time Lambda 77620000 1552400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12319e+03 1.20104e+04 1.80334e+01 5.37610e+01 -8.93996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39514e+04 -1.50963e+04 -1.23242e+05 3.07806e+04 -9.24614e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 -3.88745e+01 1.93782e-04 DD step 77624999 load imb.: force 23.9% Step Time Lambda 77625000 1552500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24542e+03 1.18142e+04 1.61589e+01 5.20070e+01 -8.90796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37955e+04 -1.50431e+04 -1.22790e+05 3.06792e+04 -9.21111e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 1.47466e+01 1.94592e-04 DD step 77629999 load imb.: force 23.0% Step Time Lambda 77630000 1552600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89906e+03 1.18489e+04 1.23096e+01 7.30947e+01 -8.88566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40903e+04 -1.50191e+04 -1.23133e+05 3.10508e+04 -9.20819e+04 Temperature Pressure (bar) Constr. rmsd 3.04115e+02 4.24175e+00 1.99355e-04 DD step 77634999 load imb.: force 26.3% Step Time Lambda 77635000 1552700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97749e+03 1.17910e+04 2.62474e+01 4.54591e+01 -8.92582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32256e+04 -1.49335e+04 -1.22577e+05 3.09449e+04 -9.16321e+04 Temperature Pressure (bar) Constr. rmsd 3.03077e+02 2.72540e+01 2.06818e-04 DD step 77639999 load imb.: force 26.4% Step Time Lambda 77640000 1552800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08461e+03 1.19494e+04 2.45416e+01 5.13312e+01 -8.93861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42183e+04 -1.51615e+04 -1.23656e+05 3.07573e+04 -9.28987e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 1.94422e+01 1.94886e-04 DD step 77644999 load imb.: force 20.6% Step Time Lambda 77645000 1552900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91901e+03 1.18612e+04 1.02891e+01 5.67713e+01 -8.91811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37246e+04 -1.50155e+04 -1.23074e+05 3.03812e+04 -9.26928e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 -6.43843e+01 1.95939e-04 DD step 77649999 load imb.: force 27.1% Step Time Lambda 77650000 1553000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09939e+03 1.19249e+04 1.95321e+01 7.01450e+01 -8.91307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42673e+04 -1.50632e+04 -1.23347e+05 3.08317e+04 -9.25154e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 1.67534e-02 1.97115e-04 DD step 77654999 load imb.: force 29.8% Step Time Lambda 77655000 1553100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05259e+03 1.17555e+04 2.18707e+01 5.65892e+01 -8.96261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35421e+04 -1.49692e+04 -1.23251e+05 3.03521e+04 -9.28988e+04 Temperature Pressure (bar) Constr. rmsd 2.97272e+02 -5.96865e+01 1.92417e-04 DD step 77659999 load imb.: force 25.8% Step Time Lambda 77660000 1553200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29911e+03 1.18298e+04 1.55873e+01 4.70991e+01 -8.91425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38118e+04 -1.50200e+04 -1.22783e+05 3.07964e+04 -9.19863e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 -7.07997e+01 1.97899e-04 DD step 77664999 load imb.: force 22.8% Step Time Lambda 77665000 1553300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91994e+03 1.18563e+04 1.72861e+01 7.65174e+01 -8.92752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37566e+04 -1.50560e+04 -1.23218e+05 3.12450e+04 -9.19728e+04 Temperature Pressure (bar) Constr. rmsd 3.06017e+02 7.66412e+01 2.08675e-04 DD step 77669999 load imb.: force 29.2% Step Time Lambda 77670000 1553400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10149e+03 1.19753e+04 1.77184e+01 6.25294e+01 -8.95029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40337e+04 -1.50332e+04 -1.23413e+05 3.04633e+04 -9.29495e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 9.45283e+01 2.00999e-04 DD step 77674999 load imb.: force 24.9% Step Time Lambda 77675000 1553500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08437e+03 1.19931e+04 1.86804e+01 6.19680e+01 -8.94590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45803e+04 -1.50052e+04 -1.23886e+05 3.01341e+04 -9.37522e+04 Temperature Pressure (bar) Constr. rmsd 2.95137e+02 4.17584e+00 1.85258e-04 DD step 77679999 load imb.: force 24.4% Step Time Lambda 77680000 1553600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96315e+03 1.17037e+04 2.05067e+01 6.77015e+01 -8.90901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38231e+04 -1.50213e+04 -1.23180e+05 3.08122e+04 -9.23673e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 4.88692e+00 1.84160e-04 DD step 77684999 load imb.: force 23.5% Step Time Lambda 77685000 1553700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00569e+03 1.19076e+04 1.99170e+01 6.58962e+01 -8.93135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40949e+04 -1.49903e+04 -1.23400e+05 3.08741e+04 -9.25255e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 -2.33574e+00 1.97465e-04 Writing checkpoint, step 77689660 at Thu Apr 2 23:37:57 2015 DD step 77689999 load imb.: force 25.2% Step Time Lambda 77690000 1553800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13123e+03 1.22118e+04 1.16982e+01 5.30089e+01 -8.99470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.52299e+04 -1.24273e+05 3.03459e+04 -9.39272e+04 Temperature Pressure (bar) Constr. rmsd 2.97211e+02 2.69392e+01 2.09032e-04 DD step 77694999 load imb.: force 21.7% Step Time Lambda 77695000 1553900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14550e+03 1.19948e+04 9.76217e+00 3.82564e+01 -8.91522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46063e+04 -1.50304e+04 -1.23601e+05 3.09496e+04 -9.26510e+04 Temperature Pressure (bar) Constr. rmsd 3.03124e+02 7.11697e+00 1.94964e-04 DD step 77699999 load imb.: force 25.4% Step Time Lambda 77700000 1554000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04333e+03 1.18863e+04 2.97064e+01 5.80260e+01 -8.93507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.50738e+04 -1.23341e+05 3.06709e+04 -9.26699e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 -4.07884e+01 1.91158e-04 DD step 77704999 load imb.: force 22.4% Step Time Lambda 77705000 1554100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00232e+03 1.19659e+04 1.24752e+01 4.64327e+01 -8.96831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39516e+04 -1.49800e+04 -1.23588e+05 3.07617e+04 -9.28259e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 6.03011e+01 2.01436e-04 DD step 77709999 load imb.: force 26.1% Step Time Lambda 77710000 1554200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20742e+03 1.19742e+04 1.65895e+01 5.10227e+01 -8.97179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44581e+04 -1.50784e+04 -1.24005e+05 3.03938e+04 -9.36114e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 3.78489e+01 1.92004e-04 DD step 77714999 load imb.: force 25.9% Step Time Lambda 77715000 1554300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92595e+03 1.19580e+04 1.74898e+01 7.44020e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38327e+04 -1.50630e+04 -1.23061e+05 3.01235e+04 -9.29380e+04 Temperature Pressure (bar) Constr. rmsd 2.95033e+02 -7.28524e+01 1.99327e-04 DD step 77719999 load imb.: force 24.1% Step Time Lambda 77720000 1554400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00231e+03 1.18946e+04 9.51553e+00 6.97863e+01 -8.96466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39548e+04 -1.51404e+04 -1.23766e+05 3.02869e+04 -9.34787e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 -1.87692e+02 1.96114e-04 DD step 77724999 load imb.: force 23.6% Step Time Lambda 77725000 1554500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81762e+03 1.20725e+04 1.13239e+01 4.97372e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41944e+04 -1.49369e+04 -1.23436e+05 3.08943e+04 -9.25412e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 -4.89478e+01 1.92565e-04 DD step 77729999 load imb.: force 24.0% Step Time Lambda 77730000 1554600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96145e+03 1.20079e+04 1.88270e+01 5.63205e+01 -8.87742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42358e+04 -1.50289e+04 -1.22994e+05 3.07371e+04 -9.22573e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 -5.07834e+01 1.92295e-04 DD step 77734999 load imb.: force 23.1% Step Time Lambda 77735000 1554700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92804e+03 1.17541e+04 1.86272e+01 6.16807e+01 -8.90394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39665e+04 -1.48789e+04 -1.23122e+05 3.07663e+04 -9.23560e+04 Temperature Pressure (bar) Constr. rmsd 3.01328e+02 5.77822e+01 1.93523e-04 DD step 77739999 load imb.: force 23.2% Step Time Lambda 77740000 1554800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09587e+03 1.19885e+04 2.80446e+01 7.34949e+01 -8.90744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41466e+04 -1.50526e+04 -1.23088e+05 3.11156e+04 -9.19723e+04 Temperature Pressure (bar) Constr. rmsd 3.04749e+02 -8.07701e-01 2.09394e-04 DD step 77744999 load imb.: force 24.2% Step Time Lambda 77745000 1554900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19271e+03 1.19523e+04 2.30230e+01 5.38811e+01 -8.94738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47860e+04 -1.51297e+04 -1.24168e+05 3.06737e+04 -9.34938e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 1.01108e+02 2.08168e-04 DD step 77749999 load imb.: force 22.5% Step Time Lambda 77750000 1555000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24878e+03 1.21254e+04 1.49958e+01 6.80245e+01 -8.94660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41400e+04 -1.51008e+04 -1.23250e+05 3.10262e+04 -9.22234e+04 Temperature Pressure (bar) Constr. rmsd 3.03874e+02 -2.47466e+01 1.99103e-04 DD step 77754999 load imb.: force 23.0% Step Time Lambda 77755000 1555100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13446e+03 1.19096e+04 1.94152e+01 6.56948e+01 -9.02205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37336e+04 -1.50583e+04 -1.23883e+05 3.04594e+04 -9.34239e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 3.14294e+01 1.97010e-04 DD step 77759999 load imb.: force 28.9% Step Time Lambda 77760000 1555200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95255e+03 1.17783e+04 1.86642e+01 4.14807e+01 -8.91580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40023e+04 -1.49274e+04 -1.23297e+05 3.07205e+04 -9.25763e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 6.07532e+01 1.96410e-04 DD step 77764999 load imb.: force 22.4% Step Time Lambda 77765000 1555300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12128e+03 1.18714e+04 1.95387e+01 5.63108e+01 -8.95177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41069e+04 -1.49702e+04 -1.23526e+05 3.07666e+04 -9.27597e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 1.43369e+02 2.07520e-04 DD step 77769999 load imb.: force 21.8% Step Time Lambda 77770000 1555400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07292e+03 1.19025e+04 1.48290e+01 6.19312e+01 -8.93678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39751e+04 -1.51152e+04 -1.23406e+05 3.06448e+04 -9.27611e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 -3.13885e+01 2.00140e-04 DD step 77774999 load imb.: force 23.3% Step Time Lambda 77775000 1555500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90035e+03 1.20049e+04 1.47347e+01 7.33593e+01 -8.93067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49604e+04 -1.50867e+04 -1.24360e+05 3.10806e+04 -9.32799e+04 Temperature Pressure (bar) Constr. rmsd 3.04406e+02 1.08135e+02 1.90303e-04 DD step 77779999 load imb.: force 21.9% Step Time Lambda 77780000 1555600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16946e+03 1.18842e+04 3.07870e+01 6.97554e+01 -8.96998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35767e+04 -1.48918e+04 -1.23014e+05 3.08730e+04 -9.21411e+04 Temperature Pressure (bar) Constr. rmsd 3.02374e+02 -1.06673e+01 2.06707e-04 DD step 77784999 load imb.: force 19.9% Step Time Lambda 77785000 1555700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20683e+03 1.19310e+04 9.45525e+00 6.81629e+01 -8.94098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38338e+04 -1.51872e+04 -1.23215e+05 3.07802e+04 -9.24351e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 -4.16796e+01 1.94460e-04 DD step 77789999 load imb.: force 26.9% Step Time Lambda 77790000 1555800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95933e+03 1.18034e+04 2.71688e+01 4.74324e+01 -8.96201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41004e+04 -1.50799e+04 -1.23963e+05 3.06665e+04 -9.32965e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 -4.01411e+01 1.90406e-04 DD step 77794999 load imb.: force 23.0% Step Time Lambda 77795000 1555900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00041e+03 1.19051e+04 1.52441e+01 6.77178e+01 -8.90924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.51131e+04 -1.23851e+05 3.08685e+04 -9.29822e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 1.28584e+01 1.97930e-04 DD step 77799999 load imb.: force 27.7% Step Time Lambda 77800000 1556000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29139e+03 1.17558e+04 2.15876e+01 5.63002e+01 -8.92106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39535e+04 -1.50600e+04 -1.23099e+05 3.07328e+04 -9.23662e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 -2.89562e+01 1.97733e-04 DD step 77804999 load imb.: force 26.4% Step Time Lambda 77805000 1556100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05629e+03 1.19259e+04 2.03464e+01 5.51070e+01 -8.86415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43763e+04 -1.49758e+04 -1.22936e+05 3.08821e+04 -9.20538e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 1.19510e+02 2.08325e-04 DD step 77809999 load imb.: force 28.6% Step Time Lambda 77810000 1556200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19984e+03 1.21308e+04 1.52804e+01 5.68732e+01 -8.98378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42999e+04 -1.51734e+04 -1.23908e+05 3.04345e+04 -9.34738e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -1.11208e+02 2.01186e-04 DD step 77814999 load imb.: force 24.4% Step Time Lambda 77815000 1556300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06687e+03 1.20276e+04 1.70901e+01 3.70501e+01 -8.91733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36483e+04 -1.50802e+04 -1.22753e+05 3.01800e+04 -9.25732e+04 Temperature Pressure (bar) Constr. rmsd 2.95586e+02 -8.41468e+01 2.02234e-04 DD step 77819999 load imb.: force 20.2% Step Time Lambda 77820000 1556400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95409e+03 1.18427e+04 2.15990e+01 6.45488e+01 -8.92391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39403e+04 -1.50565e+04 -1.23353e+05 3.03150e+04 -9.30381e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 -7.25858e+00 1.98153e-04 DD step 77824999 load imb.: force 30.3% Step Time Lambda 77825000 1556500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86700e+03 1.20425e+04 2.07164e+01 5.92536e+01 -8.90658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41845e+04 -1.50596e+04 -1.23320e+05 3.12174e+04 -9.21031e+04 Temperature Pressure (bar) Constr. rmsd 3.05746e+02 -3.85052e+01 1.98244e-04 DD step 77829999 load imb.: force 23.6% Step Time Lambda 77830000 1556600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06796e+03 1.19925e+04 1.74416e+01 6.09610e+01 -8.95555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34416e+04 -1.50514e+04 -1.22910e+05 3.05530e+04 -9.23566e+04 Temperature Pressure (bar) Constr. rmsd 2.99240e+02 -2.85020e+01 2.00408e-04 DD step 77834999 load imb.: force 25.0% Step Time Lambda 77835000 1556700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99621e+03 1.18611e+04 1.86365e+01 5.75374e+01 -8.95664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33739e+04 -1.48008e+04 -1.22808e+05 3.06766e+04 -9.21310e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -4.14547e+01 2.03644e-04 DD step 77839999 load imb.: force 25.2% Step Time Lambda 77840000 1556800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00457e+03 1.17029e+04 1.27361e+01 8.65991e+01 -8.98162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33154e+04 -1.48896e+04 -1.23214e+05 3.10812e+04 -9.21332e+04 Temperature Pressure (bar) Constr. rmsd 3.04413e+02 -3.34796e+01 1.95886e-04 DD step 77844999 load imb.: force 29.0% Step Time Lambda 77845000 1556900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13909e+03 1.19225e+04 2.25930e+01 5.58958e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40132e+04 -1.50564e+04 -1.23271e+05 3.09208e+04 -9.23506e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 -3.93595e+01 1.91438e-04 DD step 77849999 load imb.: force 23.5% Step Time Lambda 77850000 1557000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10008e+03 1.17703e+04 3.67949e+01 3.27431e+01 -8.89504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37984e+04 -1.50239e+04 -1.22833e+05 3.07105e+04 -9.21222e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 -9.55524e+00 2.03150e-04 DD step 77854999 load imb.: force 22.6% Step Time Lambda 77855000 1557100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97279e+03 1.19997e+04 3.11904e+01 6.31944e+01 -8.95076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37549e+04 -1.50667e+04 -1.23262e+05 3.08236e+04 -9.24387e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 1.11126e+02 2.16281e-04 DD step 77859999 load imb.: force 22.1% Step Time Lambda 77860000 1557200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06366e+03 1.17524e+04 1.73222e+01 7.67245e+01 -8.92327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34891e+04 -1.48533e+04 -1.22665e+05 3.08873e+04 -9.17776e+04 Temperature Pressure (bar) Constr. rmsd 3.02514e+02 -2.93303e+01 1.90960e-04 DD step 77864999 load imb.: force 24.9% Step Time Lambda 77865000 1557300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12722e+03 1.18085e+04 1.83236e+01 6.30965e+01 -8.94030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36380e+04 -1.49325e+04 -1.22956e+05 3.01387e+04 -9.28176e+04 Temperature Pressure (bar) Constr. rmsd 2.95182e+02 2.43269e+01 1.86426e-04 DD step 77869999 load imb.: force 23.8% Step Time Lambda 77870000 1557400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15238e+03 1.18912e+04 3.36271e+01 6.82702e+01 -8.90294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35144e+04 -1.50799e+04 -1.22478e+05 3.04467e+04 -9.20315e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 2.81630e+01 2.06244e-04 DD step 77874999 load imb.: force 21.6% Step Time Lambda 77875000 1557500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76215e+03 1.21060e+04 1.20227e+01 4.23038e+01 -8.90457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47452e+04 -1.50644e+04 -1.23933e+05 3.04854e+04 -9.34473e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 2.19874e+01 1.96917e-04 DD step 77879999 load imb.: force 22.3% Step Time Lambda 77880000 1557600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02098e+03 1.18141e+04 1.34744e+01 5.50399e+01 -8.95663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42050e+04 -1.51636e+04 -1.24031e+05 3.06469e+04 -9.33844e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 -2.77552e+01 1.98182e-04 DD step 77884999 load imb.: force 26.5% Step Time Lambda 77885000 1557700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06830e+03 1.20135e+04 1.88553e+01 5.68707e+01 -8.91129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36805e+04 -1.50866e+04 -1.22722e+05 3.04181e+04 -9.23044e+04 Temperature Pressure (bar) Constr. rmsd 2.97918e+02 1.04117e+01 1.99391e-04 DD step 77889999 load imb.: force 24.0% Step Time Lambda 77890000 1557800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06270e+03 1.18221e+04 1.86822e+01 5.93016e+01 -8.97880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30640e+04 -1.49377e+04 -1.22827e+05 3.05302e+04 -9.22967e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 -2.16203e+01 2.14306e-04 DD step 77894999 load imb.: force 29.9% Step Time Lambda 77895000 1557900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17299e+03 1.19557e+04 1.27360e+01 5.51240e+01 -8.89248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43977e+04 -1.52427e+04 -1.23369e+05 3.10173e+04 -9.23514e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 1.75923e+01 2.09093e-04 DD step 77899999 load imb.: force 24.9% Step Time Lambda 77900000 1558000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94339e+03 1.19619e+04 1.36429e+01 4.65728e+01 -8.90675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46053e+04 -1.50430e+04 -1.23750e+05 3.04743e+04 -9.32760e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 1.20100e+01 2.09191e-04 DD step 77904999 load imb.: force 24.6% Step Time Lambda 77905000 1558100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13438e+03 1.18910e+04 1.51265e+01 5.65984e+01 -8.88573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36768e+04 -1.50538e+04 -1.22491e+05 3.03609e+04 -9.21300e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 -6.25060e+01 1.91552e-04 DD step 77909999 load imb.: force 25.6% Step Time Lambda 77910000 1558200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12651e+03 1.20200e+04 1.56088e+01 7.31615e+01 -8.94144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38845e+04 -1.49958e+04 -1.23059e+05 3.05894e+04 -9.24699e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 -1.96647e+01 1.91464e-04 DD step 77914999 load imb.: force 21.6% Step Time Lambda 77915000 1558300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22277e+03 1.18949e+04 2.09800e+01 6.77950e+01 -8.89317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41439e+04 -1.50757e+04 -1.22945e+05 3.07805e+04 -9.21642e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 3.10441e+01 1.95384e-04 DD step 77919999 load imb.: force 24.8% Step Time Lambda 77920000 1558400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05473e+03 1.18796e+04 8.17688e+00 6.39350e+01 -8.98164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43058e+04 -1.49358e+04 -1.24052e+05 3.05571e+04 -9.34944e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 6.87927e+01 1.96184e-04 DD step 77924999 load imb.: force 22.0% Step Time Lambda 77925000 1558500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03942e+03 1.17637e+04 2.05425e+01 6.22807e+01 -8.97508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37338e+04 -1.49790e+04 -1.23578e+05 3.04356e+04 -9.31420e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 -1.07991e+00 1.86524e-04 DD step 77929999 load imb.: force 20.7% Step Time Lambda 77930000 1558600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01818e+03 1.17065e+04 2.11052e+01 7.97347e+01 -8.95250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29955e+04 -1.49522e+04 -1.22647e+05 3.08438e+04 -9.18035e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 1.58124e+01 1.93649e-04 DD step 77934999 load imb.: force 23.0% Step Time Lambda 77935000 1558700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91175e+03 1.20755e+04 2.88287e+01 3.76115e+01 -8.91033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45946e+04 -1.51237e+04 -1.23768e+05 3.04426e+04 -9.33253e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 6.32058e+00 1.97580e-04 DD step 77939999 load imb.: force 22.0% Step Time Lambda 77940000 1558800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92926e+03 1.20227e+04 1.86727e+01 5.37937e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41308e+04 -1.51176e+04 -1.23464e+05 3.00990e+04 -9.33650e+04 Temperature Pressure (bar) Constr. rmsd 2.94793e+02 -9.67788e+00 2.02450e-04 DD step 77944999 load imb.: force 21.7% Step Time Lambda 77945000 1558900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74979e+03 1.17315e+04 6.43261e+00 7.02653e+01 -8.92879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35331e+04 -1.48586e+04 -1.23122e+05 3.09684e+04 -9.21532e+04 Temperature Pressure (bar) Constr. rmsd 3.03308e+02 -5.43817e+01 1.99076e-04 DD step 77949999 load imb.: force 27.2% Step Time Lambda 77950000 1559000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15343e+03 1.18835e+04 2.39901e+01 6.65578e+01 -8.96152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43991e+04 -1.50143e+04 -1.23901e+05 3.05394e+04 -9.33616e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 -1.07479e+02 1.91312e-04 DD step 77954999 load imb.: force 21.8% Step Time Lambda 77955000 1559100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09625e+03 1.19424e+04 2.06831e+01 6.70769e+01 -8.90850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44135e+04 -1.51116e+04 -1.23484e+05 3.05193e+04 -9.29644e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 -3.59642e+01 1.89451e-04 DD step 77959999 load imb.: force 23.0% Step Time Lambda 77960000 1559200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89522e+03 1.19850e+04 2.30655e+01 8.17790e+01 -8.93499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.50496e+04 -1.23754e+05 3.07554e+04 -9.29989e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -2.14679e+01 1.91220e-04 DD step 77964999 load imb.: force 20.7% Step Time Lambda 77965000 1559300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18876e+03 1.20119e+04 1.59463e+01 5.84100e+01 -8.90734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34567e+04 -1.50332e+04 -1.22288e+05 3.06243e+04 -9.16641e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 -1.59696e+02 2.00257e-04 DD step 77969999 load imb.: force 25.0% Step Time Lambda 77970000 1559400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80133e+03 1.18843e+04 1.40805e+01 7.88237e+01 -8.91249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37142e+04 -1.49055e+04 -1.22966e+05 3.09483e+04 -9.20179e+04 Temperature Pressure (bar) Constr. rmsd 3.03111e+02 -1.11402e+01 2.12008e-04 DD step 77974999 load imb.: force 29.2% Step Time Lambda 77975000 1559500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06826e+03 1.17343e+04 1.92495e+01 6.28045e+01 -8.84198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46672e+04 -1.49734e+04 -1.23176e+05 3.05241e+04 -9.26517e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 1.80707e+02 1.89930e-04 DD step 77979999 load imb.: force 21.7% Step Time Lambda 77980000 1559600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14366e+03 1.17990e+04 2.14893e+01 4.23656e+01 -8.87386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31060e+04 -1.50004e+04 -1.21839e+05 3.09912e+04 -9.08474e+04 Temperature Pressure (bar) Constr. rmsd 3.03531e+02 -2.12266e+01 2.00888e-04 DD step 77984999 load imb.: force 23.1% Step Time Lambda 77985000 1559700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17706e+03 1.20710e+04 1.20845e+01 7.56459e+01 -8.89411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41304e+04 -1.51493e+04 -1.22885e+05 3.08821e+04 -9.20029e+04 Temperature Pressure (bar) Constr. rmsd 3.02463e+02 1.52536e+01 1.92386e-04 DD step 77989999 load imb.: force 26.4% Step Time Lambda 77990000 1559800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40368e+03 1.18796e+04 1.10828e+01 7.21170e+01 -8.95383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41060e+04 -1.51673e+04 -1.23445e+05 3.07592e+04 -9.26860e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -7.39878e+01 1.89720e-04 DD step 77994999 load imb.: force 28.2% Step Time Lambda 77995000 1559900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88019e+03 1.20368e+04 1.86028e+01 6.07159e+01 -8.97459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35461e+04 -1.50618e+04 -1.23357e+05 3.06700e+04 -9.26875e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 -3.00479e+01 1.91475e-04 DD step 77999999 load imb.: force 21.6% Step Time Lambda 78000000 1560000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03427e+03 1.21459e+04 1.88281e+01 4.56718e+01 -8.86934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42807e+04 -1.51262e+04 -1.22856e+05 3.04859e+04 -9.23698e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 3.58187e+01 1.87194e-04 DD step 78004999 load imb.: force 26.0% Step Time Lambda 78005000 1560100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15876e+03 1.22546e+04 1.32776e+01 5.06336e+01 -8.89770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43925e+04 -1.51750e+04 -1.23067e+05 3.07404e+04 -9.23269e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 1.51098e+01 2.02900e-04 DD step 78009999 load imb.: force 21.4% Step Time Lambda 78010000 1560200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97235e+03 1.19994e+04 1.24403e+01 9.15215e+01 -8.91467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36301e+04 -1.49980e+04 -1.22699e+05 3.07053e+04 -9.19938e+04 Temperature Pressure (bar) Constr. rmsd 3.00731e+02 -1.54858e+01 1.99711e-04 DD step 78014999 load imb.: force 24.8% Step Time Lambda 78015000 1560300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97953e+03 1.20028e+04 2.46904e+01 5.02433e+01 -8.92178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35187e+04 -1.49799e+04 -1.22659e+05 3.09146e+04 -9.17445e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 1.09970e+01 1.99229e-04 DD step 78019999 load imb.: force 23.7% Step Time Lambda 78020000 1560400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22477e+03 1.18664e+04 1.14815e+01 5.70234e+01 -8.90147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38737e+04 -1.50059e+04 -1.22735e+05 3.06458e+04 -9.20889e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 5.12002e+01 2.00005e-04 DD step 78024999 load imb.: force 26.1% Step Time Lambda 78025000 1560500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02539e+03 1.21847e+04 2.28327e+01 8.87645e+01 -8.91734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40505e+04 -1.51713e+04 -1.23074e+05 3.03826e+04 -9.26910e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 -4.20713e+01 1.98366e-04 DD step 78029999 load imb.: force 31.3% Step Time Lambda 78030000 1560600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12615e+03 1.18492e+04 2.26449e+01 4.17479e+01 -8.85112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.49519e+04 -1.22612e+05 3.08375e+04 -9.17748e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 -3.76789e+01 2.09142e-04 DD step 78034999 load imb.: force 25.5% Step Time Lambda 78035000 1560700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09702e+03 1.19210e+04 1.36652e+01 5.02637e+01 -8.94957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41072e+04 -1.49987e+04 -1.23520e+05 3.09266e+04 -9.25930e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 1.13356e+02 2.08072e-04 DD step 78039999 load imb.: force 23.0% Step Time Lambda 78040000 1560800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.18182e+04 2.07194e+01 6.36821e+01 -8.92042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35589e+04 -1.50258e+04 -1.22847e+05 3.07037e+04 -9.21430e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 -2.03134e+01 1.95989e-04 DD step 78044999 load imb.: force 26.7% Step Time Lambda 78045000 1560900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03236e+03 1.18565e+04 1.97455e+01 3.51700e+01 -8.93216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38981e+04 -1.51374e+04 -1.23413e+05 3.01482e+04 -9.32650e+04 Temperature Pressure (bar) Constr. rmsd 2.95275e+02 -1.02993e+02 1.87021e-04 DD step 78049999 load imb.: force 24.5% Step Time Lambda 78050000 1561000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12406e+03 1.18280e+04 2.28241e+01 4.70296e+01 -8.84808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38997e+04 -1.50677e+04 -1.22426e+05 3.10135e+04 -9.14129e+04 Temperature Pressure (bar) Constr. rmsd 3.03749e+02 -5.55819e+01 1.96376e-04 DD step 78054999 load imb.: force 26.4% Step Time Lambda 78055000 1561100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09732e+03 1.19093e+04 2.11308e+01 6.30137e+01 -8.87892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45027e+04 -1.51012e+04 -1.23302e+05 3.11548e+04 -9.21476e+04 Temperature Pressure (bar) Constr. rmsd 3.05133e+02 4.61473e+01 1.89079e-04 DD step 78059999 load imb.: force 20.6% Step Time Lambda 78060000 1561200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06545e+03 1.17804e+04 1.46915e+01 3.93700e+01 -8.88109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39841e+04 -1.49919e+04 -1.22887e+05 3.09122e+04 -9.19747e+04 Temperature Pressure (bar) Constr. rmsd 3.02758e+02 3.68938e+01 1.95369e-04 DD step 78064999 load imb.: force 25.4% Step Time Lambda 78065000 1561300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20176e+03 1.20345e+04 2.09053e+01 4.17867e+01 -8.90697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39782e+04 -1.51305e+04 -1.22879e+05 3.00962e+04 -9.27832e+04 Temperature Pressure (bar) Constr. rmsd 2.94765e+02 -6.62887e+01 1.91527e-04 DD step 78069999 load imb.: force 20.4% Step Time Lambda 78070000 1561400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01768e+03 1.19115e+04 1.60539e+01 4.26207e+01 -8.90697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40208e+04 -1.51171e+04 -1.23220e+05 3.10099e+04 -9.22099e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 -9.03201e+01 1.92044e-04 DD step 78074999 load imb.: force 22.7% Step Time Lambda 78075000 1561500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17212e+03 1.17806e+04 2.38759e+01 4.22676e+01 -8.91122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38446e+04 -1.49800e+04 -1.22918e+05 3.04661e+04 -9.24519e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 -7.93129e+01 1.94071e-04 DD step 78079999 load imb.: force 26.3% Step Time Lambda 78080000 1561600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03142e+03 1.20827e+04 3.70218e+01 5.38471e+01 -8.94482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39960e+04 -1.51026e+04 -1.23342e+05 3.03531e+04 -9.29888e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 -1.55780e+02 1.88593e-04 DD step 78084999 load imb.: force 25.3% Step Time Lambda 78085000 1561700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11888e+03 1.18705e+04 3.21006e+01 5.20447e+01 -8.94629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35378e+04 -1.51155e+04 -1.23043e+05 3.05100e+04 -9.25327e+04 Temperature Pressure (bar) Constr. rmsd 2.98818e+02 -6.47099e+01 1.97983e-04 DD step 78089999 load imb.: force 26.7% Step Time Lambda 78090000 1561800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30056e+03 1.19400e+04 3.54312e+01 4.67812e+01 -8.95966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35843e+04 -1.51022e+04 -1.22960e+05 3.09881e+04 -9.19723e+04 Temperature Pressure (bar) Constr. rmsd 3.03501e+02 -2.79282e+01 1.96312e-04 DD step 78094999 load imb.: force 23.6% Step Time Lambda 78095000 1561900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99147e+03 1.20424e+04 1.40988e+01 5.22059e+01 -8.90832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44791e+04 -1.51218e+04 -1.23584e+05 3.04011e+04 -9.31828e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 5.38338e+01 2.00533e-04 DD step 78099999 load imb.: force 27.3% Step Time Lambda 78100000 1562000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03157e+03 1.19308e+04 2.30060e+01 5.96012e+01 -8.96840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36441e+04 -1.49675e+04 -1.23251e+05 3.02194e+04 -9.30313e+04 Temperature Pressure (bar) Constr. rmsd 2.95972e+02 -5.78997e+01 1.92187e-04 DD step 78104999 load imb.: force 27.0% Step Time Lambda 78105000 1562100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07115e+03 1.16404e+04 2.24224e+01 6.43449e+01 -9.00080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34098e+04 -1.49794e+04 -1.23599e+05 3.05324e+04 -9.30664e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 -2.78442e+01 1.88526e-04 DD step 78109999 load imb.: force 21.8% Step Time Lambda 78110000 1562200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87440e+03 1.17553e+04 2.37651e+01 6.15561e+01 -8.86620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36504e+04 -1.49377e+04 -1.22535e+05 3.06036e+04 -9.19315e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 -2.83135e+01 1.97011e-04 DD step 78114999 load imb.: force 24.7% Step Time Lambda 78115000 1562300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12718e+03 1.19828e+04 1.71064e+01 4.43595e+01 -8.92791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44539e+04 -1.51137e+04 -1.23675e+05 3.10480e+04 -9.26273e+04 Temperature Pressure (bar) Constr. rmsd 3.04088e+02 1.00316e+01 2.04895e-04 DD step 78119999 load imb.: force 22.5% Step Time Lambda 78120000 1562400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81708e+03 1.19287e+04 2.64804e+01 6.38553e+01 -8.97116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38981e+04 -1.48919e+04 -1.23666e+05 3.04223e+04 -9.32432e+04 Temperature Pressure (bar) Constr. rmsd 2.97959e+02 -3.65318e+01 1.97751e-04 DD step 78124999 load imb.: force 23.4% Step Time Lambda 78125000 1562500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01707e+03 1.19986e+04 2.00628e+01 5.76246e+01 -8.90792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36797e+04 -1.50445e+04 -1.22710e+05 3.10150e+04 -9.16951e+04 Temperature Pressure (bar) Constr. rmsd 3.03765e+02 -5.11890e+01 1.98776e-04 DD step 78129999 load imb.: force 21.3% Step Time Lambda 78130000 1562600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06991e+03 1.21030e+04 2.05754e+01 8.90680e+01 -8.94386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47873e+04 -1.52196e+04 -1.24163e+05 3.03403e+04 -9.38227e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 3.70637e+01 1.97187e-04 DD step 78134999 load imb.: force 23.7% Step Time Lambda 78135000 1562700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05831e+03 1.18770e+04 1.24048e+01 6.03415e+01 -8.97794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41358e+04 -1.50496e+04 -1.23957e+05 3.05294e+04 -9.34273e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 4.75189e+01 1.94993e-04 DD step 78139999 load imb.: force 23.0% Step Time Lambda 78140000 1562800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06636e+03 1.17126e+04 1.82507e+01 6.69490e+01 -8.94686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41113e+04 -1.48912e+04 -1.23607e+05 3.09200e+04 -9.26869e+04 Temperature Pressure (bar) Constr. rmsd 3.02834e+02 -1.51046e+01 1.82839e-04 Writing checkpoint, step 78143570 at Thu Apr 2 23:52:57 2015 DD step 78144999 load imb.: force 22.3% Step Time Lambda 78145000 1562900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06911e+03 1.19261e+04 4.52689e+01 6.39762e+01 -8.93775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41077e+04 -1.51394e+04 -1.23520e+05 3.09429e+04 -9.25773e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 8.35419e+01 1.96102e-04 DD step 78149999 load imb.: force 24.8% Step Time Lambda 78150000 1563000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04099e+03 1.19178e+04 2.49573e+01 5.21663e+01 -8.94795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40967e+04 -1.48746e+04 -1.23415e+05 3.07090e+04 -9.27058e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 2.45935e+01 2.02058e-04 DD step 78154999 load imb.: force 23.5% Step Time Lambda 78155000 1563100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03650e+03 1.15954e+04 2.43248e+01 5.53793e+01 -8.97895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33676e+04 -1.47842e+04 -1.23230e+05 3.10636e+04 -9.21662e+04 Temperature Pressure (bar) Constr. rmsd 3.04240e+02 -7.25120e+01 2.06420e-04 DD step 78159999 load imb.: force 20.7% Step Time Lambda 78160000 1563200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10744e+03 1.16975e+04 1.08626e+01 5.47828e+01 -8.93013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41328e+04 -1.50137e+04 -1.23577e+05 3.08087e+04 -9.27685e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -3.52008e+01 1.92378e-04 DD step 78164999 load imb.: force 20.3% Step Time Lambda 78165000 1563300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93560e+03 1.18469e+04 3.36510e+01 7.37761e+01 -8.90135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46728e+04 -1.49582e+04 -1.23754e+05 3.04825e+04 -9.32720e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 -6.11665e+01 1.94970e-04 DD step 78169999 load imb.: force 30.1% Step Time Lambda 78170000 1563400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07113e+03 1.18272e+04 1.00140e+01 5.80409e+01 -8.89245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39889e+04 -1.50157e+04 -1.22963e+05 3.09287e+04 -9.20341e+04 Temperature Pressure (bar) Constr. rmsd 3.02919e+02 1.47349e+01 1.91361e-04 DD step 78174999 load imb.: force 26.6% Step Time Lambda 78175000 1563500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13332e+03 1.18916e+04 1.58186e+01 8.64772e+01 -8.91347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40909e+04 -1.51001e+04 -1.23199e+05 2.98334e+04 -9.33651e+04 Temperature Pressure (bar) Constr. rmsd 2.92191e+02 8.07246e+01 1.89852e-04 DD step 78179999 load imb.: force 28.2% Step Time Lambda 78180000 1563600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13199e+03 1.18045e+04 2.59874e+01 6.94261e+01 -8.96011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39949e+04 -1.50116e+04 -1.23576e+05 3.06884e+04 -9.28873e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 1.27893e+01 2.03631e-04 DD step 78184999 load imb.: force 28.2% Step Time Lambda 78185000 1563700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10829e+03 1.17240e+04 2.21103e+01 6.05033e+01 -8.95801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34463e+04 -1.49300e+04 -1.23041e+05 3.07080e+04 -9.23335e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 -1.38977e+01 1.96098e-04 DD step 78189999 load imb.: force 26.7% Step Time Lambda 78190000 1563800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90504e+03 1.18097e+04 1.47275e+01 3.81360e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34131e+04 -1.48931e+04 -1.22856e+05 3.05559e+04 -9.23003e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 6.39770e+00 1.97109e-04 DD step 78194999 load imb.: force 22.6% Step Time Lambda 78195000 1563900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94256e+03 1.18210e+04 1.40976e+01 5.22470e+01 -8.95390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37060e+04 -1.50395e+04 -1.23455e+05 3.08342e+04 -9.26205e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 1.55711e+01 2.02070e-04 DD step 78199999 load imb.: force 29.8% Step Time Lambda 78200000 1564000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05166e+03 1.17556e+04 1.91273e+01 6.97976e+01 -8.93932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35943e+04 -1.50786e+04 -1.23170e+05 3.06641e+04 -9.25058e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 4.62632e+00 2.00516e-04 DD step 78204999 load imb.: force 29.8% Step Time Lambda 78205000 1564100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13649e+03 1.19102e+04 2.63187e+01 7.47119e+01 -8.93040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40980e+04 -1.50344e+04 -1.23289e+05 3.05078e+04 -9.27808e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 -5.25412e+01 1.96363e-04 DD step 78209999 load imb.: force 22.6% Step Time Lambda 78210000 1564200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16786e+03 1.18907e+04 2.46435e+01 5.06580e+01 -8.92412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40211e+04 -1.50926e+04 -1.23221e+05 3.09386e+04 -9.22825e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 2.42988e+01 1.96336e-04 DD step 78214999 load imb.: force 23.5% Step Time Lambda 78215000 1564300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81390e+03 1.19135e+04 2.62090e+01 5.41788e+01 -8.95952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36076e+04 -1.49767e+04 -1.23372e+05 3.08651e+04 -9.25065e+04 Temperature Pressure (bar) Constr. rmsd 3.02297e+02 -2.41209e+00 1.86664e-04 DD step 78219999 load imb.: force 20.4% Step Time Lambda 78220000 1564400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92761e+03 1.19106e+04 1.22764e+01 4.02417e+01 -8.95097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.49742e+04 -1.23656e+05 3.06687e+04 -9.29873e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 4.16677e+00 2.09433e-04 DD step 78224999 load imb.: force 22.5% Step Time Lambda 78225000 1564500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02045e+03 1.17837e+04 1.33305e+01 8.13028e+01 -8.91130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41246e+04 -1.49468e+04 -1.23286e+05 3.11135e+04 -9.21721e+04 Temperature Pressure (bar) Constr. rmsd 3.04729e+02 -6.86398e+01 1.93772e-04 DD step 78229999 load imb.: force 21.1% Step Time Lambda 78230000 1564600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97436e+03 1.20030e+04 2.19930e+01 5.70472e+01 -8.90970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44173e+04 -1.51136e+04 -1.23572e+05 3.07398e+04 -9.28319e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 -6.52313e+01 1.97678e-04 DD step 78234999 load imb.: force 22.2% Step Time Lambda 78235000 1564700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21071e+03 1.19012e+04 1.22300e+01 6.32475e+01 -8.93037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39584e+04 -1.51846e+04 -1.23259e+05 3.02449e+04 -9.30144e+04 Temperature Pressure (bar) Constr. rmsd 2.96222e+02 5.97901e+01 2.04022e-04 DD step 78239999 load imb.: force 24.2% Step Time Lambda 78240000 1564800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96605e+03 1.20331e+04 2.72000e+01 7.36965e+01 -8.89021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43949e+04 -1.50440e+04 -1.23241e+05 3.00354e+04 -9.32055e+04 Temperature Pressure (bar) Constr. rmsd 2.94170e+02 1.72808e+01 1.77595e-04 DD step 78244999 load imb.: force 22.2% Step Time Lambda 78245000 1564900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09602e+03 1.18970e+04 1.00665e+01 4.16153e+01 -8.91815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.51176e+04 -1.23242e+05 3.07735e+04 -9.24690e+04 Temperature Pressure (bar) Constr. rmsd 3.01399e+02 -4.70011e+01 1.91335e-04 DD step 78249999 load imb.: force 20.1% Step Time Lambda 78250000 1565000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94429e+03 1.18285e+04 2.11906e+01 4.29395e+01 -8.93550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36669e+04 -1.49670e+04 -1.23152e+05 3.06021e+04 -9.25499e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 2.43496e+01 1.95587e-04 DD step 78254999 load imb.: force 23.2% Step Time Lambda 78255000 1565100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08122e+03 1.16822e+04 1.54902e+01 7.33936e+01 -8.91892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32286e+04 -1.49397e+04 -1.22505e+05 3.05944e+04 -9.19109e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 -6.60749e+01 1.94959e-04 DD step 78259999 load imb.: force 25.1% Step Time Lambda 78260000 1565200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18463e+03 1.19024e+04 1.83640e+01 6.05883e+01 -8.92838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37636e+04 -1.49863e+04 -1.22868e+05 3.04278e+04 -9.24399e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -1.47984e+01 1.90755e-04 DD step 78264999 load imb.: force 26.6% Step Time Lambda 78265000 1565300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04334e+03 1.19929e+04 8.65273e+00 5.31750e+01 -8.89344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37417e+04 -1.50688e+04 -1.22647e+05 3.04495e+04 -9.21971e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 -1.12755e+02 1.93043e-04 DD step 78269999 load imb.: force 27.4% Step Time Lambda 78270000 1565400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11260e+03 1.19643e+04 2.57299e+01 6.83466e+01 -8.91793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39242e+04 -1.50030e+04 -1.22935e+05 3.02715e+04 -9.26640e+04 Temperature Pressure (bar) Constr. rmsd 2.96482e+02 1.27395e+02 1.86208e-04 DD step 78274999 load imb.: force 30.8% Step Time Lambda 78275000 1565500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98219e+03 1.17977e+04 7.58774e+00 6.77113e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35204e+04 -1.48765e+04 -1.22828e+05 3.04612e+04 -9.23672e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 8.98604e+01 1.90192e-04 DD step 78279999 load imb.: force 26.4% Step Time Lambda 78280000 1565600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01207e+03 1.20891e+04 3.17740e+01 4.89056e+01 -8.94458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43828e+04 -1.50628e+04 -1.23709e+05 3.07267e+04 -9.29828e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 -2.83711e+01 2.10455e-04 DD step 78284999 load imb.: force 22.3% Step Time Lambda 78285000 1565700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03919e+03 1.19276e+04 3.59851e+01 5.25608e+01 -8.91058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39644e+04 -1.50460e+04 -1.23061e+05 3.07173e+04 -9.23434e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 9.20249e+01 1.97238e-04 DD step 78289999 load imb.: force 24.0% Step Time Lambda 78290000 1565800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08900e+03 1.18568e+04 1.41325e+01 7.35531e+01 -8.89083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36807e+04 -1.49452e+04 -1.22501e+05 3.08024e+04 -9.16983e+04 Temperature Pressure (bar) Constr. rmsd 3.01682e+02 -7.27036e+01 2.00264e-04 DD step 78294999 load imb.: force 25.3% Step Time Lambda 78295000 1565900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93076e+03 1.19963e+04 1.19480e+01 5.17631e+01 -8.90465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42133e+04 -1.50283e+04 -1.23297e+05 3.10031e+04 -9.22942e+04 Temperature Pressure (bar) Constr. rmsd 3.03648e+02 -8.87453e+01 2.15872e-04 DD step 78299999 load imb.: force 20.7% Step Time Lambda 78300000 1566000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04916e+03 1.17872e+04 2.04536e+01 6.12912e+01 -8.92718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35989e+04 -1.50606e+04 -1.23013e+05 3.09152e+04 -9.20980e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 -4.68273e+00 2.01355e-04 DD step 78304999 load imb.: force 24.4% Step Time Lambda 78305000 1566100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02305e+03 1.18144e+04 1.40269e+01 6.49101e+01 -8.88167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42881e+04 -1.50947e+04 -1.23283e+05 3.07085e+04 -9.25745e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 3.34365e+01 1.96441e-04 DD step 78309999 load imb.: force 20.9% Step Time Lambda 78310000 1566200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15999e+03 1.18976e+04 2.81964e+01 6.71358e+01 -8.92884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39006e+04 -1.49819e+04 -1.23018e+05 3.09839e+04 -9.20341e+04 Temperature Pressure (bar) Constr. rmsd 3.03460e+02 3.05093e+01 2.02773e-04 DD step 78314999 load imb.: force 25.4% Step Time Lambda 78315000 1566300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98625e+03 1.19728e+04 2.44646e+01 3.73940e+01 -8.90593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35148e+04 -1.50725e+04 -1.22626e+05 3.01119e+04 -9.25138e+04 Temperature Pressure (bar) Constr. rmsd 2.94920e+02 -5.09127e+01 1.95815e-04 DD step 78319999 load imb.: force 24.9% Step Time Lambda 78320000 1566400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13913e+03 1.18119e+04 1.11177e+01 4.61961e+01 -8.95726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34703e+04 -1.50935e+04 -1.23128e+05 3.07965e+04 -9.23316e+04 Temperature Pressure (bar) Constr. rmsd 3.01624e+02 3.51346e+01 2.05712e-04 DD step 78324999 load imb.: force 24.6% Step Time Lambda 78325000 1566500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01569e+03 1.17875e+04 1.76293e+01 5.09310e+01 -8.96025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40148e+04 -1.49012e+04 -1.23647e+05 3.04627e+04 -9.31841e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 2.18269e+01 1.90717e-04 DD step 78329999 load imb.: force 26.0% Step Time Lambda 78330000 1566600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01996e+03 1.19984e+04 1.76243e+01 4.63864e+01 -8.89757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39101e+04 -1.50139e+04 -1.22817e+05 3.07329e+04 -9.20845e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 1.16092e+01 2.04944e-04 DD step 78334999 load imb.: force 26.2% Step Time Lambda 78335000 1566700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10810e+03 1.19426e+04 2.48727e+01 3.54625e+01 -8.91468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37289e+04 -1.49234e+04 -1.22688e+05 3.08468e+04 -9.18414e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -6.36521e+01 1.83301e-04 DD step 78339999 load imb.: force 27.0% Step Time Lambda 78340000 1566800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90062e+03 1.19828e+04 2.29219e+01 6.72235e+01 -8.89631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36299e+04 -1.50280e+04 -1.22647e+05 3.05501e+04 -9.20972e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 -5.25567e+01 1.98676e-04 DD step 78344999 load imb.: force 28.3% Step Time Lambda 78345000 1566900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14617e+03 1.20718e+04 1.24239e+01 5.40507e+01 -8.94447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37824e+04 -1.50000e+04 -1.22943e+05 3.10334e+04 -9.19093e+04 Temperature Pressure (bar) Constr. rmsd 3.03945e+02 -9.77012e+01 2.03503e-04 DD step 78349999 load imb.: force 24.2% Step Time Lambda 78350000 1567000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84500e+03 1.18068e+04 2.75706e+01 7.46326e+01 -8.88337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37031e+04 -1.49205e+04 -1.22703e+05 3.05909e+04 -9.21124e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 2.20361e+01 1.84902e-04 DD step 78354999 load imb.: force 23.3% Step Time Lambda 78355000 1567100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07277e+03 1.20802e+04 9.35899e+00 5.20364e+01 -8.91939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45497e+04 -1.51918e+04 -1.23721e+05 3.06554e+04 -9.30656e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 5.71617e+00 1.94847e-04 DD step 78359999 load imb.: force 26.1% Step Time Lambda 78360000 1567200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03289e+03 1.18325e+04 1.62880e+01 5.40737e+01 -8.94746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40268e+04 -1.51261e+04 -1.23692e+05 3.07895e+04 -9.29022e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 -1.05426e+01 2.08088e-04 DD step 78364999 load imb.: force 23.9% Step Time Lambda 78365000 1567300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04386e+03 1.18083e+04 2.02674e+01 3.83861e+01 -8.91091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44691e+04 -1.50008e+04 -1.23668e+05 3.08432e+04 -9.28249e+04 Temperature Pressure (bar) Constr. rmsd 3.02082e+02 2.85118e+01 1.97047e-04 DD step 78369999 load imb.: force 21.2% Step Time Lambda 78370000 1567400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15753e+03 1.16959e+04 1.76624e+01 5.97394e+01 -8.89552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41245e+04 -1.49841e+04 -1.23133e+05 3.08222e+04 -9.23107e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 2.76684e+01 1.94507e-04 DD step 78374999 load imb.: force 24.4% Step Time Lambda 78375000 1567500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13216e+03 1.18416e+04 1.43973e+01 8.26067e+01 -8.95202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38216e+04 -1.50297e+04 -1.23301e+05 3.09834e+04 -9.23173e+04 Temperature Pressure (bar) Constr. rmsd 3.03455e+02 7.47428e+01 1.91880e-04 DD step 78379999 load imb.: force 26.7% Step Time Lambda 78380000 1567600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04002e+03 1.18823e+04 1.91011e+01 5.97873e+01 -8.95319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34180e+04 -1.50596e+04 -1.23008e+05 3.06480e+04 -9.23602e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 8.10614e+01 1.90739e-04 DD step 78384999 load imb.: force 21.0% Step Time Lambda 78385000 1567700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22693e+03 1.18243e+04 1.75353e+01 7.16370e+01 -8.89661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36316e+04 -1.50151e+04 -1.22472e+05 3.07744e+04 -9.16980e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 6.28403e+01 2.01615e-04 DD step 78389999 load imb.: force 25.9% Step Time Lambda 78390000 1567800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96560e+03 1.21655e+04 1.04327e+01 5.76760e+01 -8.94916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.50960e+04 -1.23420e+05 3.09294e+04 -9.24904e+04 Temperature Pressure (bar) Constr. rmsd 3.02925e+02 5.65667e+01 1.99005e-04 DD step 78394999 load imb.: force 21.5% Step Time Lambda 78395000 1567900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03172e+03 1.21727e+04 1.67473e+01 6.42597e+01 -8.92439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40428e+04 -1.50733e+04 -1.23075e+05 3.02934e+04 -9.27811e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 -3.48993e+01 1.90812e-04 DD step 78399999 load imb.: force 23.9% Step Time Lambda 78400000 1568000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94160e+03 1.19441e+04 1.14913e+01 6.14521e+01 -8.91442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39992e+04 -1.49946e+04 -1.23179e+05 3.11099e+04 -9.20695e+04 Temperature Pressure (bar) Constr. rmsd 3.04694e+02 6.75930e+01 1.88285e-04 DD step 78404999 load imb.: force 21.1% Step Time Lambda 78405000 1568100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07191e+03 1.21890e+04 2.28153e+01 6.53359e+01 -8.90808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48450e+04 -1.52171e+04 -1.23794e+05 3.07611e+04 -9.30328e+04 Temperature Pressure (bar) Constr. rmsd 3.01277e+02 -3.01080e+01 1.97068e-04 DD step 78409999 load imb.: force 26.3% Step Time Lambda 78410000 1568200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19731e+03 1.18045e+04 1.11168e+01 5.79920e+01 -8.91098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36365e+04 -1.50226e+04 -1.22698e+05 3.07550e+04 -9.19430e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 -4.43156e+01 1.98631e-04 DD step 78414999 load imb.: force 23.5% Step Time Lambda 78415000 1568300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82817e+03 1.18579e+04 1.74001e+01 4.12291e+01 -8.88991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.50005e+04 -1.23721e+05 3.08348e+04 -9.28864e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 2.50717e+01 2.11041e-04 DD step 78419999 load imb.: force 22.4% Step Time Lambda 78420000 1568400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12889e+03 1.18132e+04 4.28870e+01 5.69169e+01 -8.89099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36982e+04 -1.49698e+04 -1.22536e+05 3.03409e+04 -9.21951e+04 Temperature Pressure (bar) Constr. rmsd 2.97162e+02 1.67610e+01 1.99413e-04 DD step 78424999 load imb.: force 24.5% Step Time Lambda 78425000 1568500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06205e+03 1.20812e+04 1.19868e+01 7.33526e+01 -8.90988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42164e+04 -1.51774e+04 -1.23264e+05 3.05886e+04 -9.26754e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -1.25862e+01 1.99894e-04 DD step 78429999 load imb.: force 29.1% Step Time Lambda 78430000 1568600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13086e+03 1.19109e+04 1.53192e+01 5.49768e+01 -8.96479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42668e+04 -1.49468e+04 -1.23749e+05 3.00909e+04 -9.36586e+04 Temperature Pressure (bar) Constr. rmsd 2.94713e+02 6.34718e+01 2.01761e-04 DD step 78434999 load imb.: force 30.4% Step Time Lambda 78435000 1568700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01844e+03 1.21609e+04 2.36587e+01 5.99516e+01 -8.89981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43043e+04 -1.51064e+04 -1.23146e+05 3.08383e+04 -9.23077e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 -3.23231e+00 2.05394e-04 DD step 78439999 load imb.: force 22.1% Step Time Lambda 78440000 1568800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83797e+03 1.20555e+04 2.72941e+01 7.09208e+01 -8.89914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44261e+04 -1.49417e+04 -1.23367e+05 3.10045e+04 -9.23630e+04 Temperature Pressure (bar) Constr. rmsd 3.03661e+02 -8.24708e+00 2.01480e-04 DD step 78444999 load imb.: force 22.7% Step Time Lambda 78445000 1568900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01281e+03 1.17834e+04 2.14968e+01 6.67170e+01 -8.89682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35775e+04 -1.48054e+04 -1.22467e+05 3.02620e+04 -9.22046e+04 Temperature Pressure (bar) Constr. rmsd 2.96390e+02 8.75436e+00 1.96083e-04 DD step 78449999 load imb.: force 24.5% Step Time Lambda 78450000 1569000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96925e+03 1.17446e+04 1.52715e+01 5.26685e+01 -8.90070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44309e+04 -1.49703e+04 -1.23626e+05 3.07152e+04 -9.29111e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 -1.01559e+01 1.86115e-04 DD step 78454999 load imb.: force 28.9% Step Time Lambda 78455000 1569100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79523e+03 1.18440e+04 9.65452e+00 6.25917e+01 -8.89243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37787e+04 -1.49229e+04 -1.22915e+05 3.09475e+04 -9.19670e+04 Temperature Pressure (bar) Constr. rmsd 3.03103e+02 7.05455e+01 2.01153e-04 DD step 78459999 load imb.: force 34.2% Step Time Lambda 78460000 1569200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91323e+03 1.17587e+04 1.60194e+01 6.23842e+01 -8.90237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41359e+04 -1.50082e+04 -1.23417e+05 3.07833e+04 -9.26342e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 3.48143e+01 2.05416e-04 DD step 78464999 load imb.: force 24.9% Step Time Lambda 78465000 1569300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19888e+03 1.17393e+04 2.46162e+01 6.59965e+01 -8.91566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40092e+04 -1.49832e+04 -1.23120e+05 3.09660e+04 -9.21542e+04 Temperature Pressure (bar) Constr. rmsd 3.03285e+02 1.94227e+01 1.91370e-04 DD step 78469999 load imb.: force 21.0% Step Time Lambda 78470000 1569400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20333e+03 1.20272e+04 1.40758e+01 5.11074e+01 -8.91274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44400e+04 -1.52607e+04 -1.23532e+05 3.03564e+04 -9.31760e+04 Temperature Pressure (bar) Constr. rmsd 2.97314e+02 -3.97214e+01 1.87478e-04 DD step 78474999 load imb.: force 29.7% Step Time Lambda 78475000 1569500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02370e+03 1.18380e+04 1.53495e+01 4.49032e+01 -8.98435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37219e+04 -1.48814e+04 -1.23525e+05 3.01787e+04 -9.33461e+04 Temperature Pressure (bar) Constr. rmsd 2.95573e+02 6.56082e+00 1.95808e-04 DD step 78479999 load imb.: force 30.7% Step Time Lambda 78480000 1569600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15535e+03 1.13878e+04 2.43999e+01 7.01270e+01 -8.91217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32377e+04 -1.49087e+04 -1.22630e+05 3.07797e+04 -9.18508e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 2.11522e+01 2.03020e-04 DD step 78484999 load imb.: force 21.2% Step Time Lambda 78485000 1569700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16406e+03 1.19206e+04 1.07264e+01 5.40233e+01 -8.99815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39192e+04 -1.51195e+04 -1.23871e+05 3.08321e+04 -9.30387e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 1.83109e+01 2.00031e-04 DD step 78489999 load imb.: force 26.7% Step Time Lambda 78490000 1569800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09351e+03 1.19134e+04 3.07287e+01 6.89175e+01 -8.95518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42188e+04 -1.51674e+04 -1.23831e+05 3.07057e+04 -9.31258e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 1.44463e+02 2.08444e-04 DD step 78494999 load imb.: force 26.6% Step Time Lambda 78495000 1569900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10458e+03 1.18116e+04 1.90095e+01 6.44444e+01 -8.91736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42281e+04 -1.51227e+04 -1.23525e+05 3.04667e+04 -9.30581e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 6.12061e+00 2.00611e-04 DD step 78499999 load imb.: force 22.2% Step Time Lambda 78500000 1570000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04743e+03 1.18619e+04 1.40529e+01 7.10871e+01 -8.94063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44770e+04 -1.51456e+04 -1.24034e+05 3.07205e+04 -9.33139e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 9.34355e+00 1.93010e-04 DD step 78504999 load imb.: force 25.5% Step Time Lambda 78505000 1570100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92561e+03 1.19306e+04 2.57276e+01 5.86328e+01 -8.95495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44898e+04 -1.51092e+04 -1.24208e+05 3.04702e+04 -9.37378e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 -2.71510e+01 2.00040e-04 DD step 78509999 load imb.: force 27.5% Step Time Lambda 78510000 1570200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89455e+03 1.17696e+04 2.63474e+01 7.91170e+01 -8.90376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36364e+04 -1.48737e+04 -1.22778e+05 3.04416e+04 -9.23365e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 1.07742e+00 1.98508e-04 DD step 78514999 load imb.: force 20.8% Step Time Lambda 78515000 1570300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04749e+03 1.18885e+04 1.76027e+01 4.46241e+01 -8.95213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37524e+04 -1.51023e+04 -1.23378e+05 3.08432e+04 -9.25345e+04 Temperature Pressure (bar) Constr. rmsd 3.02082e+02 7.23668e+01 1.97010e-04 DD step 78519999 load imb.: force 24.0% Step Time Lambda 78520000 1570400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05476e+03 1.19774e+04 1.81492e+01 5.86006e+01 -8.91553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.51523e+04 -1.23537e+05 3.03022e+04 -9.32350e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 -1.88935e+01 1.98567e-04 DD step 78524999 load imb.: force 26.2% Step Time Lambda 78525000 1570500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10751e+03 1.18267e+04 1.16942e+01 5.36480e+01 -8.94970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42349e+04 -1.51103e+04 -1.23843e+05 3.08360e+04 -9.30067e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 3.24000e+01 1.86170e-04 DD step 78529999 load imb.: force 25.9% Step Time Lambda 78530000 1570600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04272e+03 1.16440e+04 1.15522e+01 6.68492e+01 -8.92474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41161e+04 -1.49430e+04 -1.23541e+05 3.03356e+04 -9.32056e+04 Temperature Pressure (bar) Constr. rmsd 2.97110e+02 1.06172e+01 1.87276e-04 DD step 78534999 load imb.: force 25.0% Step Time Lambda 78535000 1570700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91824e+03 1.20835e+04 1.30141e+01 7.12198e+01 -8.92040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35002e+04 -1.50883e+04 -1.22707e+05 3.06706e+04 -9.20359e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 -5.16170e+01 1.98307e-04 DD step 78539999 load imb.: force 20.6% Step Time Lambda 78540000 1570800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13052e+03 1.20238e+04 1.33767e+01 5.74753e+01 -8.89698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45902e+04 -1.51962e+04 -1.23531e+05 3.06624e+04 -9.28686e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 4.99337e+01 1.87291e-04 DD step 78544999 load imb.: force 26.5% Step Time Lambda 78545000 1570900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18999e+03 1.19766e+04 1.28027e+01 7.49117e+01 -8.95375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.51515e+04 -1.23866e+05 3.06978e+04 -9.31684e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -1.42308e+01 1.95597e-04 DD step 78549999 load imb.: force 30.4% Step Time Lambda 78550000 1571000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00335e+03 1.19983e+04 1.15950e+01 5.99502e+01 -8.91766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39940e+04 -1.50033e+04 -1.23101e+05 3.02859e+04 -9.28148e+04 Temperature Pressure (bar) Constr. rmsd 2.96624e+02 -7.74952e+01 1.97058e-04 DD step 78554999 load imb.: force 22.8% Step Time Lambda 78555000 1571100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93517e+03 1.18648e+04 2.09096e+01 5.63148e+01 -8.87684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38247e+04 -1.50249e+04 -1.22741e+05 3.11532e+04 -9.15876e+04 Temperature Pressure (bar) Constr. rmsd 3.05118e+02 -1.07528e+01 1.94492e-04 DD step 78559999 load imb.: force 25.6% Step Time Lambda 78560000 1571200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89587e+03 1.20319e+04 1.58196e+01 4.75197e+01 -8.92722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41528e+04 -1.50104e+04 -1.23444e+05 3.06299e+04 -9.28143e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 4.10932e+01 1.94343e-04 DD step 78564999 load imb.: force 24.1% Step Time Lambda 78565000 1571300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90702e+03 1.22130e+04 1.61195e+01 6.60014e+01 -8.95737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41359e+04 -1.51259e+04 -1.23633e+05 3.06595e+04 -9.29738e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -1.02135e+02 1.98520e-04 DD step 78569999 load imb.: force 21.1% Step Time Lambda 78570000 1571400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14272e+03 1.18471e+04 1.09922e+01 5.89792e+01 -8.89157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40056e+04 -1.50822e+04 -1.22944e+05 3.03180e+04 -9.26256e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 -8.60831e+01 1.97010e-04 DD step 78574999 load imb.: force 20.5% Step Time Lambda 78575000 1571500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10785e+03 1.20795e+04 1.73780e+01 8.21477e+01 -8.92308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41844e+04 -1.51507e+04 -1.23279e+05 3.08347e+04 -9.24442e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 8.84254e+00 1.96011e-04 DD step 78579999 load imb.: force 24.4% Step Time Lambda 78580000 1571600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11043e+03 1.17149e+04 1.45559e+01 7.17772e+01 -8.90604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39739e+04 -1.49830e+04 -1.23106e+05 3.06292e+04 -9.24764e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 -1.95567e+01 1.90058e-04 DD step 78584999 load imb.: force 21.2% Step Time Lambda 78585000 1571700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20649e+03 1.18782e+04 1.86988e+01 6.77081e+01 -8.96961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38961e+04 -1.51731e+04 -1.23594e+05 3.09685e+04 -9.26257e+04 Temperature Pressure (bar) Constr. rmsd 3.03309e+02 -6.08401e+01 2.07424e-04 DD step 78589999 load imb.: force 21.7% Step Time Lambda 78590000 1571800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01784e+03 1.17347e+04 1.61796e+01 4.75469e+01 -8.85881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37797e+04 -1.48572e+04 -1.22409e+05 3.05893e+04 -9.18194e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 -1.72181e+01 1.91361e-04 DD step 78594999 load imb.: force 21.9% Step Time Lambda 78595000 1571900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94418e+03 1.19491e+04 2.14274e+01 4.97932e+01 -8.90883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33325e+04 -1.50040e+04 -1.22460e+05 3.03751e+04 -9.20853e+04 Temperature Pressure (bar) Constr. rmsd 2.97497e+02 -5.15899e+01 1.86205e-04 Writing checkpoint, step 78598280 at Fri Apr 3 00:07:57 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Fri Apr 3 09:08:43 2015 Host: nid01156 pid: 26056 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 769 770 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 763 769 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.55 nm Y 3.10 nm Z 3.23 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.550 nm atoms separated by up to 5 constraints (-rcon) 1.550 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.77 Y 0.39 Z 0.37 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 78598280: 141 154 153 136 137 148 158 134 135 151 146 137 134 149 155 137 138 152 159 141 136 155 156 137 133 158 163 128 134 153 154 130 Grid: 4 x 5 x 5 cells Initial temperature: 303.436 K Started mdrun on node 0 Fri Apr 3 09:08:43 2015 Step Time Lambda 78598280 1571965.60000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25240e+03 1.19410e+04 3.70974e+01 5.11529e+01 -8.92460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38526e+04 -1.51649e+04 -1.22982e+05 3.09714e+04 -9.20104e+04 Temperature Pressure (bar) Constr. rmsd 3.03337e+02 -3.65266e+01 0.00000e+00 DD step 78598284 load imb.: force 19.1% DD step 78599999 load imb.: force 20.4% Step Time Lambda 78600000 1572000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14938e+03 1.19222e+04 2.18338e+01 4.17161e+01 -8.93556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40822e+04 -1.51479e+04 -1.23451e+05 3.05816e+04 -9.28690e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 1.73544e+01 2.10509e-04 DD step 78604999 load imb.: force 21.0% Step Time Lambda 78605000 1572100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03323e+03 1.19073e+04 1.99436e+01 5.63164e+01 -8.85915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42775e+04 -1.49644e+04 -1.22817e+05 3.10217e+04 -9.17950e+04 Temperature Pressure (bar) Constr. rmsd 3.03830e+02 7.26545e+01 2.03256e-04 DD step 78609999 load imb.: force 23.5% Step Time Lambda 78610000 1572200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97676e+03 1.20540e+04 1.74639e+01 5.39378e+01 -8.88143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41806e+04 -1.51556e+04 -1.23048e+05 3.05354e+04 -9.25130e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 -1.02429e+02 1.96777e-04 DD step 78614999 load imb.: force 22.9% Step Time Lambda 78615000 1572300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06171e+03 1.18957e+04 7.64962e+00 5.77404e+01 -8.88516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40847e+04 -1.48734e+04 -1.22787e+05 3.07329e+04 -9.20539e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 -5.68285e+01 2.06331e-04 DD step 78619999 load imb.: force 21.8% Step Time Lambda 78620000 1572400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04876e+03 1.21110e+04 1.03200e+01 5.68606e+01 -8.94669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36919e+04 -1.49998e+04 -1.22932e+05 3.07072e+04 -9.22246e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 1.47342e+01 2.00515e-04 DD step 78624999 load imb.: force 21.1% Step Time Lambda 78625000 1572500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04548e+03 1.17019e+04 2.22972e+01 6.71748e+01 -8.95329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33023e+04 -1.48417e+04 -1.22840e+05 3.04664e+04 -9.23736e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 -7.15408e+01 1.88313e-04 DD step 78629999 load imb.: force 21.4% Step Time Lambda 78630000 1572600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08732e+03 1.17935e+04 1.26539e+01 7.06537e+01 -8.91519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42467e+04 -1.50079e+04 -1.23442e+05 3.02104e+04 -9.32319e+04 Temperature Pressure (bar) Constr. rmsd 2.95884e+02 2.79095e+01 1.94439e-04 DD step 78634999 load imb.: force 24.3% Step Time Lambda 78635000 1572700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15740e+03 1.19293e+04 9.57636e+00 6.99894e+01 -8.92029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35648e+04 -1.49290e+04 -1.22530e+05 3.04509e+04 -9.20796e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 7.48133e+01 1.97023e-04 DD step 78639999 load imb.: force 24.1% Step Time Lambda 78640000 1572800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00635e+03 1.19800e+04 1.94573e+01 7.02487e+01 -8.95345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42970e+04 -1.50393e+04 -1.23795e+05 3.07349e+04 -9.30598e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 9.30286e+00 1.98758e-04 DD step 78644999 load imb.: force 23.5% Step Time Lambda 78645000 1572900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08709e+03 1.18238e+04 7.76833e+00 5.17241e+01 -8.90464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37042e+04 -1.49629e+04 -1.22743e+05 3.06196e+04 -9.21235e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 -7.72062e+01 2.03182e-04 DD step 78649999 load imb.: force 23.2% Step Time Lambda 78650000 1573000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02353e+03 1.18689e+04 1.99844e+01 6.15521e+01 -8.94672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43059e+04 -1.50698e+04 -1.23869e+05 3.05872e+04 -9.32817e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -2.92306e+01 1.96422e-04 DD step 78654999 load imb.: force 23.3% Step Time Lambda 78655000 1573100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11848e+03 1.19086e+04 1.21899e+01 6.08701e+01 -8.87551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42626e+04 -1.48826e+04 -1.22800e+05 3.04509e+04 -9.23493e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 -4.29108e+01 1.95591e-04 DD step 78659999 load imb.: force 23.0% Step Time Lambda 78660000 1573200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04883e+03 1.17875e+04 1.49530e+01 4.91931e+01 -8.86968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41239e+04 -1.50132e+04 -1.22934e+05 3.08452e+04 -9.20883e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -1.32340e+00 2.01062e-04 DD step 78664999 load imb.: force 21.1% Step Time Lambda 78665000 1573300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04073e+03 1.17858e+04 1.07958e+01 6.85917e+01 -8.92117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40117e+04 -1.50411e+04 -1.23359e+05 3.06081e+04 -9.27505e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 3.62614e+01 1.97336e-04 DD step 78669999 load imb.: force 19.0% Step Time Lambda 78670000 1573400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99319e+03 1.17458e+04 1.56337e+01 4.46740e+01 -8.87782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40530e+04 -1.49458e+04 -1.22978e+05 3.07670e+04 -9.22107e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 5.30013e+01 1.93063e-04 DD step 78674999 load imb.: force 23.3% Step Time Lambda 78675000 1573500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88674e+03 1.19007e+04 1.47845e+01 5.51054e+01 -8.91156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37322e+04 -1.50688e+04 -1.23059e+05 3.06927e+04 -9.23666e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 4.72878e+01 1.88532e-04 DD step 78679999 load imb.: force 23.8% Step Time Lambda 78680000 1573600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11874e+03 1.17293e+04 1.18425e+01 5.95370e+01 -8.97698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38162e+04 -1.50060e+04 -1.23673e+05 3.12382e+04 -9.24343e+04 Temperature Pressure (bar) Constr. rmsd 3.05951e+02 -4.31878e+01 1.97147e-04 DD step 78684999 load imb.: force 25.7% Step Time Lambda 78685000 1573700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93383e+03 1.18250e+04 1.49486e+01 7.23781e+01 -8.92248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37691e+04 -1.49957e+04 -1.23143e+05 3.03045e+04 -9.28390e+04 Temperature Pressure (bar) Constr. rmsd 2.96805e+02 -2.91462e+01 1.92550e-04 DD step 78689999 load imb.: force 21.9% Step Time Lambda 78690000 1573800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04517e+03 1.19303e+04 2.72862e+01 5.39642e+01 -8.97811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39545e+04 -1.51827e+04 -1.23862e+05 3.10355e+04 -9.28261e+04 Temperature Pressure (bar) Constr. rmsd 3.03965e+02 4.66804e+01 1.93328e-04 DD step 78694999 load imb.: force 21.0% Step Time Lambda 78695000 1573900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73096e+03 1.17883e+04 1.10426e+01 5.30252e+01 -8.91741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36688e+04 -1.48025e+04 -1.23062e+05 3.07478e+04 -9.23142e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 -1.04710e+02 1.98549e-04 DD step 78699999 load imb.: force 22.2% Step Time Lambda 78700000 1574000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16205e+03 1.18983e+04 2.76612e+01 4.89910e+01 -8.99150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33476e+04 -1.50688e+04 -1.23194e+05 3.07814e+04 -9.24129e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 -5.57654e+01 2.11771e-04 DD step 78704999 load imb.: force 20.9% Step Time Lambda 78705000 1574100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80705e+03 1.18841e+04 1.73307e+01 7.34895e+01 -8.92804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44429e+04 -1.49929e+04 -1.23934e+05 3.01726e+04 -9.37617e+04 Temperature Pressure (bar) Constr. rmsd 2.95514e+02 3.80787e+01 1.83367e-04 DD step 78709999 load imb.: force 20.9% Step Time Lambda 78710000 1574200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18231e+03 1.16185e+04 1.13379e+01 7.58469e+01 -8.88962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43620e+04 -1.52235e+04 -1.23594e+05 3.06382e+04 -9.29555e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 6.87411e+00 1.85541e-04 DD step 78714999 load imb.: force 21.8% Step Time Lambda 78715000 1574300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05752e+03 1.20103e+04 2.09722e+01 6.86108e+01 -8.97447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38678e+04 -1.48787e+04 -1.23334e+05 3.09915e+04 -9.23422e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 8.53857e+01 1.88650e-04 DD step 78719999 load imb.: force 20.9% Step Time Lambda 78720000 1574400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03035e+03 1.17679e+04 8.42146e+00 5.15910e+01 -8.96053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35226e+04 -1.48236e+04 -1.23093e+05 3.07841e+04 -9.23091e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 5.63506e+01 1.95612e-04 DD step 78724999 load imb.: force 21.5% Step Time Lambda 78725000 1574500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03672e+03 1.21576e+04 1.43801e+01 5.94626e+01 -8.85436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38417e+04 -1.50136e+04 -1.22131e+05 3.04549e+04 -9.16759e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 -1.71294e+00 1.90735e-04 DD step 78729999 load imb.: force 19.9% Step Time Lambda 78730000 1574600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20080e+03 1.21015e+04 1.83126e+01 5.17684e+01 -8.94100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38915e+04 -1.51105e+04 -1.23039e+05 3.06011e+04 -9.24383e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 1.75438e+01 1.97330e-04 DD step 78734999 load imb.: force 20.6% Step Time Lambda 78735000 1574700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05048e+03 1.18075e+04 1.88679e+01 6.96408e+01 -8.91588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30906e+04 -1.49128e+04 -1.22216e+05 3.05536e+04 -9.16622e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 -4.47858e+01 1.92291e-04 DD step 78739999 load imb.: force 19.6% Step Time Lambda 78740000 1574800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10958e+03 1.18643e+04 1.49789e+01 4.74404e+01 -8.90000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32806e+04 -1.49632e+04 -1.22208e+05 3.04981e+04 -9.17095e+04 Temperature Pressure (bar) Constr. rmsd 2.98702e+02 -7.97857e+01 1.89195e-04 DD step 78744999 load imb.: force 21.4% Step Time Lambda 78745000 1574900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14366e+03 1.16008e+04 5.35340e+00 4.58002e+01 -8.99180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31975e+04 -1.47823e+04 -1.23102e+05 3.09333e+04 -9.21688e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 3.44431e+01 1.94389e-04 DD step 78749999 load imb.: force 22.5% Step Time Lambda 78750000 1575000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09102e+03 1.18834e+04 1.30849e+01 4.32657e+01 -8.95794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37862e+04 -1.49048e+04 -1.23239e+05 3.04896e+04 -9.27499e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 1.99635e+01 1.96560e-04 DD step 78754999 load imb.: force 20.1% Step Time Lambda 78755000 1575100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94261e+03 1.19494e+04 1.50570e+01 6.52214e+01 -8.96035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45672e+04 -1.51962e+04 -1.24394e+05 3.05614e+04 -9.38331e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 -7.27495e+01 2.16781e-04 DD step 78759999 load imb.: force 25.2% Step Time Lambda 78760000 1575200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06901e+03 1.17967e+04 2.10797e+01 4.41055e+01 -8.88542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40377e+04 -1.50092e+04 -1.22970e+05 3.10648e+04 -9.19053e+04 Temperature Pressure (bar) Constr. rmsd 3.04252e+02 -7.35672e+01 1.93843e-04 DD step 78764999 load imb.: force 22.4% Step Time Lambda 78765000 1575300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10572e+03 1.17876e+04 1.57833e+01 4.93382e+01 -8.90131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38384e+04 -1.49627e+04 -1.22856e+05 3.04968e+04 -9.23589e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 -2.40214e+00 2.00094e-04 DD step 78769999 load imb.: force 22.7% Step Time Lambda 78770000 1575400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90916e+03 1.19024e+04 1.19745e+01 5.77699e+01 -8.87707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40413e+04 -1.48969e+04 -1.22828e+05 3.07380e+04 -9.20896e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 3.75998e+01 2.02909e-04 DD step 78774999 load imb.: force 22.3% Step Time Lambda 78775000 1575500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13379e+03 1.18377e+04 2.77517e+01 7.24001e+01 -8.88992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40218e+04 -1.50496e+04 -1.22899e+05 3.09289e+04 -9.19699e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 3.36609e+01 2.05120e-04 DD step 78779999 load imb.: force 20.9% Step Time Lambda 78780000 1575600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17380e+03 1.17145e+04 1.18099e+01 5.01427e+01 -8.96735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38122e+04 -1.49388e+04 -1.23474e+05 3.07512e+04 -9.27230e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -3.52790e+01 1.84967e-04 DD step 78784999 load imb.: force 25.8% Step Time Lambda 78785000 1575700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22342e+03 1.19468e+04 1.10519e+01 7.81534e+01 -8.91405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38943e+04 -1.49630e+04 -1.22738e+05 3.08200e+04 -9.19183e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 5.73668e+00 2.02448e-04 DD step 78789999 load imb.: force 22.6% Step Time Lambda 78790000 1575800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00831e+03 1.22344e+04 6.26404e+00 4.64192e+01 -8.88378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45487e+04 -1.50445e+04 -1.23136e+05 3.07518e+04 -9.23839e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 5.77624e+01 2.02951e-04 DD step 78794999 load imb.: force 22.1% Step Time Lambda 78795000 1575900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10748e+03 1.20901e+04 2.12162e+01 6.74204e+01 -8.85880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46427e+04 -1.51939e+04 -1.23138e+05 3.04345e+04 -9.27038e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -1.53230e+01 1.90202e-04 DD step 78799999 load imb.: force 23.5% Step Time Lambda 78800000 1576000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12311e+03 1.18357e+04 1.24171e+01 7.21629e+01 -8.95167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38875e+04 -1.50533e+04 -1.23414e+05 3.03168e+04 -9.30973e+04 Temperature Pressure (bar) Constr. rmsd 2.96926e+02 -4.31962e+01 1.90713e-04 DD step 78804999 load imb.: force 25.8% Step Time Lambda 78805000 1576100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15495e+03 1.20215e+04 1.78910e+01 7.15509e+01 -8.94062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45467e+04 -1.52594e+04 -1.23946e+05 3.09581e+04 -9.29884e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 -2.00759e+01 1.96703e-04 DD step 78809999 load imb.: force 21.6% Step Time Lambda 78810000 1576200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89979e+03 1.18896e+04 2.33480e+01 3.90951e+01 -8.92786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37362e+04 -1.50025e+04 -1.23165e+05 3.08070e+04 -9.23585e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 3.26521e+00 2.00669e-04 DD step 78814999 load imb.: force 22.8% Step Time Lambda 78815000 1576300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06842e+03 1.18610e+04 1.51421e+01 6.01712e+01 -8.92193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36408e+04 -1.49989e+04 -1.22854e+05 3.03052e+04 -9.25491e+04 Temperature Pressure (bar) Constr. rmsd 2.96812e+02 -1.48868e+01 1.93969e-04 DD step 78819999 load imb.: force 20.6% Step Time Lambda 78820000 1576400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97907e+03 1.18008e+04 9.81116e+00 6.26354e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36795e+04 -1.50022e+04 -1.23065e+05 3.09078e+04 -9.21572e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 -3.66637e+01 2.00891e-04 DD step 78824999 load imb.: force 21.4% Step Time Lambda 78825000 1576500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18435e+03 1.18673e+04 1.71002e+01 6.85563e+01 -8.91508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36023e+04 -1.50186e+04 -1.22634e+05 3.07027e+04 -9.19316e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 9.31626e+01 2.02790e-04 DD step 78829999 load imb.: force 21.3% Step Time Lambda 78830000 1576600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94338e+03 1.19374e+04 1.44090e+01 4.42284e+01 -8.93568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43258e+04 -1.50380e+04 -1.23781e+05 3.06682e+04 -9.31130e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 7.58467e+01 2.02928e-04 DD step 78834999 load imb.: force 23.1% Step Time Lambda 78835000 1576700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16411e+03 1.16506e+04 1.59518e+01 4.76999e+01 -8.91921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38374e+04 -1.49518e+04 -1.23103e+05 3.04535e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 2.98265e+02 2.06507e+01 1.89828e-04 DD step 78839999 load imb.: force 21.7% Step Time Lambda 78840000 1576800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11554e+03 1.17489e+04 1.84143e+01 6.39773e+01 -8.92557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36032e+04 -1.50408e+04 -1.22953e+05 3.09066e+04 -9.20464e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 -2.31544e+01 2.00444e-04 DD step 78844999 load imb.: force 25.2% Step Time Lambda 78845000 1576900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93099e+03 1.16534e+04 2.66238e+01 6.18138e+01 -8.95064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32176e+04 -1.48398e+04 -1.22891e+05 3.04260e+04 -9.24649e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 3.06912e+01 2.07735e-04 DD step 78849999 load imb.: force 20.9% Step Time Lambda 78850000 1577000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09607e+03 1.18259e+04 1.87132e+01 6.42777e+01 -8.88515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42133e+04 -1.50148e+04 -1.23075e+05 3.04414e+04 -9.26332e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 4.68573e+01 1.80873e-04 DD step 78854999 load imb.: force 20.4% Step Time Lambda 78855000 1577100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06154e+03 1.20382e+04 1.88098e+01 8.83406e+01 -8.95454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43388e+04 -1.50142e+04 -1.23692e+05 3.09151e+04 -9.27764e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 1.93411e+01 2.13156e-04 DD step 78859999 load imb.: force 23.7% Step Time Lambda 78860000 1577200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24185e+03 1.17181e+04 1.53953e+01 6.76959e+01 -8.92562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39398e+04 -1.49814e+04 -1.23134e+05 3.05746e+04 -9.25599e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 2.58140e+01 2.00591e-04 DD step 78864999 load imb.: force 20.7% Step Time Lambda 78865000 1577300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24108e+03 1.17846e+04 1.08993e+01 6.44174e+01 -8.89908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41801e+04 -1.51337e+04 -1.23204e+05 3.11563e+04 -9.20473e+04 Temperature Pressure (bar) Constr. rmsd 3.05148e+02 4.45034e+01 2.04904e-04 DD step 78869999 load imb.: force 22.2% Step Time Lambda 78870000 1577400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96243e+03 1.19764e+04 2.10273e+01 4.99315e+01 -8.88129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39736e+04 -1.50910e+04 -1.22868e+05 3.07382e+04 -9.21295e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 1.51744e+01 2.02581e-04 DD step 78874999 load imb.: force 20.6% Step Time Lambda 78875000 1577500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10921e+03 1.20458e+04 1.75512e+01 5.65663e+01 -8.90717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39521e+04 -1.51552e+04 -1.22950e+05 3.07892e+04 -9.21607e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 1.02210e+02 2.00956e-04 DD step 78879999 load imb.: force 22.1% Step Time Lambda 78880000 1577600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11032e+03 1.18263e+04 1.42327e+01 5.33957e+01 -8.90826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41052e+04 -1.51303e+04 -1.23314e+05 3.11652e+04 -9.21487e+04 Temperature Pressure (bar) Constr. rmsd 3.05235e+02 9.42636e+01 2.05720e-04 DD step 78884999 load imb.: force 21.4% Step Time Lambda 78885000 1577700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14047e+03 1.18191e+04 5.60831e+00 5.64717e+01 -8.95197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32616e+04 -1.50690e+04 -1.22829e+05 3.04209e+04 -9.24078e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -2.40790e+00 2.01179e-04 DD step 78889999 load imb.: force 24.2% Step Time Lambda 78890000 1577800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19153e+03 1.19229e+04 2.01311e+01 3.76991e+01 -8.93322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37519e+04 -1.51933e+04 -1.23105e+05 3.05214e+04 -9.25838e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 3.60870e+01 2.01405e-04 DD step 78894999 load imb.: force 24.5% Step Time Lambda 78895000 1577900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92556e+03 1.17081e+04 5.68514e+00 7.66930e+01 -8.90050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32575e+04 -1.49231e+04 -1.22470e+05 3.05381e+04 -9.19316e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -5.87873e+01 1.98800e-04 DD step 78899999 load imb.: force 25.1% Step Time Lambda 78900000 1578000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97158e+03 1.18482e+04 1.35170e+01 5.95663e+01 -8.95476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36166e+04 -1.49353e+04 -1.23207e+05 3.05590e+04 -9.26476e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 -3.88341e+01 1.88252e-04 DD step 78904999 load imb.: force 20.1% Step Time Lambda 78905000 1578100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28395e+03 1.19569e+04 1.75346e+01 5.48838e+01 -8.90432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40629e+04 -1.51180e+04 -1.22911e+05 3.09423e+04 -9.19685e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 1.09500e+01 1.89588e-04 DD step 78909999 load imb.: force 21.8% Step Time Lambda 78910000 1578200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85345e+03 1.18935e+04 1.06589e+01 5.91666e+01 -8.89076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35220e+04 -1.48573e+04 -1.22470e+05 3.10675e+04 -9.14026e+04 Temperature Pressure (bar) Constr. rmsd 3.04279e+02 -8.05256e+01 2.03726e-04 DD step 78914999 load imb.: force 25.3% Step Time Lambda 78915000 1578300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94165e+03 1.16875e+04 7.72856e+00 3.78771e+01 -8.87294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39053e+04 -1.49296e+04 -1.22890e+05 3.01144e+04 -9.27751e+04 Temperature Pressure (bar) Constr. rmsd 2.94944e+02 1.71751e+01 2.03949e-04 DD step 78919999 load imb.: force 22.4% Step Time Lambda 78920000 1578400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00898e+03 1.18541e+04 1.86764e+01 7.66399e+01 -8.97830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32280e+04 -1.51591e+04 -1.23212e+05 3.10113e+04 -9.22005e+04 Temperature Pressure (bar) Constr. rmsd 3.03728e+02 -1.08062e+02 1.98973e-04 DD step 78924999 load imb.: force 20.1% Step Time Lambda 78925000 1578500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11689e+03 1.18529e+04 1.66841e+01 7.64025e+01 -8.91383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40332e+04 -1.51037e+04 -1.23212e+05 3.01434e+04 -9.30689e+04 Temperature Pressure (bar) Constr. rmsd 2.95228e+02 1.01696e+02 1.84872e-04 DD step 78929999 load imb.: force 22.4% Step Time Lambda 78930000 1578600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06815e+03 1.18691e+04 1.59663e+01 6.17331e+01 -8.94899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39650e+04 -1.50005e+04 -1.23440e+05 3.08795e+04 -9.25610e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 -1.41927e+01 1.95304e-04 DD step 78934999 load imb.: force 23.1% Step Time Lambda 78935000 1578700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06732e+03 1.17810e+04 1.48424e+01 6.26942e+01 -8.92389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38989e+04 -1.51638e+04 -1.23376e+05 3.07873e+04 -9.25883e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 -1.40668e+02 1.93564e-04 DD step 78939999 load imb.: force 21.8% Step Time Lambda 78940000 1578800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10673e+03 1.17259e+04 2.36289e+01 6.05513e+01 -8.90316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39400e+04 -1.50888e+04 -1.23144e+05 3.04859e+04 -9.26576e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 4.20049e+01 1.99673e-04 DD step 78944999 load imb.: force 23.1% Step Time Lambda 78945000 1578900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94396e+03 1.20185e+04 1.49215e+01 4.88985e+01 -8.90121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41216e+04 -1.50928e+04 -1.23200e+05 3.03176e+04 -9.28827e+04 Temperature Pressure (bar) Constr. rmsd 2.96934e+02 3.95134e+00 2.05989e-04 DD step 78949999 load imb.: force 21.7% Step Time Lambda 78950000 1579000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11277e+03 1.19707e+04 1.27179e+01 5.43194e+01 -8.92683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43614e+04 -1.51008e+04 -1.23580e+05 3.06592e+04 -9.29208e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 -5.64846e+00 1.98425e-04 DD step 78954999 load imb.: force 19.9% Step Time Lambda 78955000 1579100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07837e+03 1.17138e+04 2.98713e+01 4.90001e+01 -8.95829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38801e+04 -1.50515e+04 -1.23643e+05 3.05049e+04 -9.31385e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 2.86898e+01 1.81557e-04 DD step 78959999 load imb.: force 23.7% Step Time Lambda 78960000 1579200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12578e+03 1.18813e+04 1.47851e+01 4.92102e+01 -8.93210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38983e+04 -1.50117e+04 -1.23160e+05 3.09000e+04 -9.22599e+04 Temperature Pressure (bar) Constr. rmsd 3.02638e+02 4.48132e+00 2.02957e-04 DD step 78964999 load imb.: force 22.7% Step Time Lambda 78965000 1579300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03757e+03 1.17346e+04 1.69094e+01 5.04106e+01 -8.96380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27307e+04 -1.47640e+04 -1.22293e+05 3.09142e+04 -9.13791e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 -7.41786e+01 1.97521e-04 DD step 78969999 load imb.: force 23.8% Step Time Lambda 78970000 1579400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09475e+03 1.18902e+04 2.69228e+01 4.49268e+01 -8.95823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35944e+04 -1.49733e+04 -1.23093e+05 3.06345e+04 -9.24587e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -1.69095e+00 2.02867e-04 DD step 78974999 load imb.: force 26.0% Step Time Lambda 78975000 1579500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18298e+03 1.19573e+04 1.05922e+01 4.87386e+01 -8.93647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43639e+04 -1.51905e+04 -1.23720e+05 3.07453e+04 -9.29743e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 -3.84517e+01 1.94668e-04 DD step 78979999 load imb.: force 21.7% Step Time Lambda 78980000 1579600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27943e+03 1.19321e+04 1.50396e+01 5.00207e+01 -8.94388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37492e+04 -1.51466e+04 -1.23058e+05 3.07801e+04 -9.22780e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -2.49174e+00 1.93614e-04 DD step 78984999 load imb.: force 21.8% Step Time Lambda 78985000 1579700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22726e+03 1.17455e+04 1.67422e+01 4.72854e+01 -8.99023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37390e+04 -1.49307e+04 -1.23535e+05 3.10811e+04 -9.24541e+04 Temperature Pressure (bar) Constr. rmsd 3.04411e+02 -1.47794e+01 1.93665e-04 DD step 78989999 load imb.: force 20.3% Step Time Lambda 78990000 1579800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91631e+03 1.18121e+04 1.63439e+01 7.58982e+01 -8.90578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37024e+04 -1.49050e+04 -1.22845e+05 3.03668e+04 -9.24777e+04 Temperature Pressure (bar) Constr. rmsd 2.97416e+02 -5.24014e+01 1.89984e-04 DD step 78994999 load imb.: force 22.3% Step Time Lambda 78995000 1579900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01349e+03 1.21212e+04 9.59439e+00 6.14649e+01 -8.93995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42062e+04 -1.51317e+04 -1.23532e+05 3.05977e+04 -9.29339e+04 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 -8.54259e+01 2.03403e-04 DD step 78999999 load imb.: force 22.4% Step Time Lambda 79000000 1580000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05996e+03 1.21603e+04 9.82263e+00 6.13565e+01 -8.97101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.51979e+04 -1.24090e+05 3.08347e+04 -9.32548e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 6.84241e+01 1.97732e-04 DD step 79004999 load imb.: force 24.0% Step Time Lambda 79005000 1580100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14416e+03 1.17981e+04 1.73473e+01 6.48095e+01 -8.95722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33897e+04 -1.47779e+04 -1.22715e+05 3.05916e+04 -9.21238e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 -2.51222e+01 1.92481e-04 DD step 79009999 load imb.: force 22.6% Step Time Lambda 79010000 1580200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16058e+03 1.17857e+04 2.66405e+01 6.33545e+01 -8.96726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39831e+04 -1.50639e+04 -1.23683e+05 3.05822e+04 -9.31012e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 7.35530e+01 1.87047e-04 DD step 79014999 load imb.: force 20.8% Step Time Lambda 79015000 1580300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05637e+03 1.18407e+04 2.75267e+01 6.06714e+01 -8.94924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.49243e+04 -1.23497e+05 3.09539e+04 -9.25434e+04 Temperature Pressure (bar) Constr. rmsd 3.03166e+02 1.30136e+02 1.98051e-04 DD step 79019999 load imb.: force 21.6% Step Time Lambda 79020000 1580400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97418e+03 1.17537e+04 1.85487e+01 4.56853e+01 -8.93776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32667e+04 -1.50269e+04 -1.22879e+05 3.03049e+04 -9.25742e+04 Temperature Pressure (bar) Constr. rmsd 2.96810e+02 -8.34518e+01 2.00938e-04 DD step 79024999 load imb.: force 23.5% Step Time Lambda 79025000 1580500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93203e+03 1.18753e+04 8.98989e+00 7.57260e+01 -8.91775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42113e+04 -1.49943e+04 -1.23491e+05 3.01354e+04 -9.33558e+04 Temperature Pressure (bar) Constr. rmsd 2.95149e+02 8.52374e+01 2.01809e-04 DD step 79029999 load imb.: force 21.7% Step Time Lambda 79030000 1580600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08692e+03 1.17112e+04 9.64645e+00 6.05367e+01 -8.94196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35014e+04 -1.49530e+04 -1.23006e+05 3.02470e+04 -9.27587e+04 Temperature Pressure (bar) Constr. rmsd 2.96243e+02 5.03002e+01 1.85150e-04 DD step 79034999 load imb.: force 22.6% Step Time Lambda 79035000 1580700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10693e+03 1.17378e+04 1.67348e+01 6.96767e+01 -8.93424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41511e+04 -1.50770e+04 -1.23639e+05 3.02502e+04 -9.33891e+04 Temperature Pressure (bar) Constr. rmsd 2.96274e+02 6.08142e+00 2.01456e-04 DD step 79039999 load imb.: force 26.9% Step Time Lambda 79040000 1580800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93098e+03 1.19613e+04 1.03746e+01 4.35659e+01 -8.86579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41454e+04 -1.49877e+04 -1.22845e+05 3.10392e+04 -9.18057e+04 Temperature Pressure (bar) Constr. rmsd 3.04001e+02 -1.10487e+01 2.12082e-04 DD step 79044999 load imb.: force 24.2% Step Time Lambda 79045000 1580900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09463e+03 1.19041e+04 1.29430e+01 3.76869e+01 -8.97439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36860e+04 -1.50066e+04 -1.23387e+05 3.04669e+04 -9.29201e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 -7.51700e+01 2.10149e-04 DD step 79049999 load imb.: force 21.9% Step Time Lambda 79050000 1581000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12233e+03 1.18316e+04 1.18622e+01 3.80305e+01 -8.89236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39660e+04 -1.51250e+04 -1.23011e+05 3.11054e+04 -9.19054e+04 Temperature Pressure (bar) Constr. rmsd 3.04649e+02 5.01308e+01 2.00580e-04 DD step 79054999 load imb.: force 20.9% Step Time Lambda 79055000 1581100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93024e+03 1.21484e+04 1.26448e+01 4.09328e+01 -8.99705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40936e+04 -1.51163e+04 -1.24048e+05 3.00431e+04 -9.40050e+04 Temperature Pressure (bar) Constr. rmsd 2.94246e+02 -5.26874e+01 1.86801e-04 Writing checkpoint, step 79056010 at Fri Apr 3 09:23:43 2015 DD step 79059999 load imb.: force 21.6% Step Time Lambda 79060000 1581200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12542e+03 1.18825e+04 2.36730e+01 3.69304e+01 -8.93330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41114e+04 -1.50236e+04 -1.23399e+05 3.06809e+04 -9.27185e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 1.50232e+01 1.94787e-04 DD step 79064999 load imb.: force 21.5% Step Time Lambda 79065000 1581300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03626e+03 1.18038e+04 1.61522e+01 4.85471e+01 -8.95053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36290e+04 -1.49936e+04 -1.23223e+05 3.07069e+04 -9.25162e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -4.88828e+01 2.01396e-04 DD step 79069999 load imb.: force 20.3% Step Time Lambda 79070000 1581400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10542e+03 1.18141e+04 1.79174e+01 6.12614e+01 -8.89745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40967e+04 -1.49740e+04 -1.23047e+05 3.07454e+04 -9.23012e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 7.21525e+01 1.95531e-04 DD step 79074999 load imb.: force 20.7% Step Time Lambda 79075000 1581500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25048e+03 1.18868e+04 1.75611e+01 6.66125e+01 -8.92635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37970e+04 -1.50545e+04 -1.22893e+05 3.07668e+04 -9.21266e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 8.10714e+01 1.93141e-04 DD step 79079999 load imb.: force 21.8% Step Time Lambda 79080000 1581600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96794e+03 1.19884e+04 1.56573e+01 5.24925e+01 -8.90112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39438e+04 -1.51386e+04 -1.23069e+05 3.07442e+04 -9.23250e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 -1.00055e+01 1.95229e-04 DD step 79084999 load imb.: force 20.4% Step Time Lambda 79085000 1581700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16546e+03 1.19277e+04 1.60705e+01 5.55705e+01 -8.96664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39097e+04 -1.49762e+04 -1.23388e+05 3.09207e+04 -9.24669e+04 Temperature Pressure (bar) Constr. rmsd 3.02840e+02 4.04733e+01 1.97496e-04 DD step 79089999 load imb.: force 19.7% Step Time Lambda 79090000 1581800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09742e+03 1.19918e+04 1.38771e+01 5.52659e+01 -8.95953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38940e+04 -1.50597e+04 -1.23391e+05 3.03776e+04 -9.30130e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 1.05725e+02 1.95101e-04 DD step 79094999 load imb.: force 20.6% Step Time Lambda 79095000 1581900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00455e+03 1.18439e+04 1.51236e+01 6.92333e+01 -8.88596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35276e+04 -1.50461e+04 -1.22500e+05 3.06909e+04 -9.18096e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 5.56508e+01 2.02540e-04 DD step 79099999 load imb.: force 22.2% Step Time Lambda 79100000 1582000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05782e+03 1.19269e+04 1.80853e+01 5.02820e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39629e+04 -1.50844e+04 -1.23313e+05 3.05001e+04 -9.28125e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 2.64483e+01 2.01612e-04 DD step 79104999 load imb.: force 21.2% Step Time Lambda 79105000 1582100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06733e+03 1.17745e+04 8.12108e+00 4.95451e+01 -8.96567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33735e+04 -1.48662e+04 -1.22997e+05 3.08358e+04 -9.21611e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 -5.10081e+01 1.89159e-04 DD step 79109999 load imb.: force 21.0% Step Time Lambda 79110000 1582200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09015e+03 1.17583e+04 1.02339e+01 4.61075e+01 -8.91271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38963e+04 -1.49327e+04 -1.23051e+05 3.05187e+04 -9.25327e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 -7.60688e+01 1.95263e-04 DD step 79114999 load imb.: force 19.5% Step Time Lambda 79115000 1582300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99181e+03 1.17857e+04 2.07414e+01 4.76778e+01 -8.92451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38455e+04 -1.49832e+04 -1.23228e+05 3.03981e+04 -9.28296e+04 Temperature Pressure (bar) Constr. rmsd 2.97723e+02 5.33522e+01 1.86394e-04 DD step 79119999 load imb.: force 22.8% Step Time Lambda 79120000 1582400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03537e+03 1.17690e+04 1.25521e+01 5.49630e+01 -8.89841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36880e+04 -1.50474e+04 -1.22848e+05 3.04203e+04 -9.24273e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 -3.95182e+01 1.80965e-04 DD step 79124999 load imb.: force 20.8% Step Time Lambda 79125000 1582500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15908e+03 1.17329e+04 2.34191e+01 8.38424e+01 -8.92792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36655e+04 -1.49959e+04 -1.22941e+05 3.06007e+04 -9.23407e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 6.75078e+01 1.89788e-04 DD step 79129999 load imb.: force 19.0% Step Time Lambda 79130000 1582600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98390e+03 1.17422e+04 2.67160e+01 5.12897e+01 -8.97402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38812e+04 -1.49579e+04 -1.23775e+05 3.09040e+04 -9.28711e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 4.73994e+01 2.05954e-04 DD step 79134999 load imb.: force 23.4% Step Time Lambda 79135000 1582700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09880e+03 1.18453e+04 1.97565e+01 4.78909e+01 -8.90125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36441e+04 -1.50614e+04 -1.22706e+05 3.04267e+04 -9.22796e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 -7.79159e+01 1.90725e-04 DD step 79139999 load imb.: force 25.6% Step Time Lambda 79140000 1582800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97540e+03 1.17783e+04 1.23381e+01 5.17634e+01 -8.92958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36969e+04 -1.48505e+04 -1.23025e+05 3.02709e+04 -9.27545e+04 Temperature Pressure (bar) Constr. rmsd 2.96476e+02 1.50353e+01 1.95407e-04 DD step 79144999 load imb.: force 20.7% Step Time Lambda 79145000 1582900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01802e+03 1.18427e+04 1.75904e+01 6.37883e+01 -8.94211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37542e+04 -1.49100e+04 -1.23143e+05 3.07132e+04 -9.24301e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 -8.82542e+01 2.03891e-04 DD step 79149999 load imb.: force 25.7% Step Time Lambda 79150000 1583000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05627e+03 1.18109e+04 1.41445e+01 6.95196e+01 -8.96507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31451e+04 -1.50690e+04 -1.22914e+05 3.08851e+04 -9.20288e+04 Temperature Pressure (bar) Constr. rmsd 3.02492e+02 4.56152e+01 2.05540e-04 DD step 79154999 load imb.: force 21.5% Step Time Lambda 79155000 1583100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92107e+03 1.19830e+04 8.63125e+00 5.61535e+01 -8.88532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47953e+04 -1.51285e+04 -1.23808e+05 3.08514e+04 -9.29567e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 2.93459e+01 2.14359e-04 DD step 79159999 load imb.: force 20.3% Step Time Lambda 79160000 1583200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18893e+03 1.16361e+04 2.55686e+01 5.78992e+01 -9.00917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28682e+04 -1.49670e+04 -1.23018e+05 3.01656e+04 -9.28528e+04 Temperature Pressure (bar) Constr. rmsd 2.95445e+02 -9.14966e+01 1.98292e-04 DD step 79164999 load imb.: force 19.3% Step Time Lambda 79165000 1583300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03240e+03 1.20721e+04 1.20396e+01 5.97429e+01 -8.87993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40821e+04 -1.50935e+04 -1.22799e+05 3.07108e+04 -9.20878e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 7.60860e+01 1.91479e-04 DD step 79169999 load imb.: force 22.4% Step Time Lambda 79170000 1583400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96984e+03 1.18694e+04 1.09274e+01 6.66052e+01 -8.87987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38409e+04 -1.50232e+04 -1.22746e+05 3.05313e+04 -9.22147e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 7.72479e+01 1.89788e-04 DD step 79174999 load imb.: force 25.2% Step Time Lambda 79175000 1583500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98853e+03 1.20922e+04 1.39172e+01 6.26099e+01 -8.93451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42232e+04 -1.51056e+04 -1.23517e+05 3.07398e+04 -9.27769e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 -5.59747e+01 1.96986e-04 DD step 79179999 load imb.: force 22.0% Step Time Lambda 79180000 1583600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03262e+03 1.18913e+04 1.07090e+01 5.01429e+01 -8.95642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39282e+04 -1.49328e+04 -1.23440e+05 3.07585e+04 -9.26818e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 -1.33441e+01 1.95783e-04 DD step 79184999 load imb.: force 22.3% Step Time Lambda 79185000 1583700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99074e+03 1.18030e+04 1.32381e+01 5.02438e+01 -8.89461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40650e+04 -1.48819e+04 -1.23036e+05 3.08001e+04 -9.22358e+04 Temperature Pressure (bar) Constr. rmsd 3.01660e+02 -1.27637e+01 1.95446e-04 DD step 79189999 load imb.: force 21.0% Step Time Lambda 79190000 1583800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08006e+03 1.17007e+04 1.27686e+01 7.44800e+01 -8.94837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35778e+04 -1.50114e+04 -1.23205e+05 3.08245e+04 -9.23804e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 -2.95926e+01 1.99181e-04 DD step 79194999 load imb.: force 23.4% Step Time Lambda 79195000 1583900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02913e+03 1.18758e+04 1.37227e+01 5.34704e+01 -8.94596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43212e+04 -1.50384e+04 -1.23847e+05 3.03533e+04 -9.34938e+04 Temperature Pressure (bar) Constr. rmsd 2.97284e+02 -3.92289e+01 1.82327e-04 DD step 79199999 load imb.: force 24.8% Step Time Lambda 79200000 1584000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01179e+03 1.20091e+04 1.05631e+01 5.71094e+01 -8.86390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42041e+04 -1.50744e+04 -1.22829e+05 3.03658e+04 -9.24631e+04 Temperature Pressure (bar) Constr. rmsd 2.97406e+02 -1.76546e+01 2.14471e-04 DD step 79204999 load imb.: force 19.3% Step Time Lambda 79205000 1584100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00283e+03 1.17620e+04 1.46097e+01 5.45999e+01 -8.91084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38087e+04 -1.49061e+04 -1.22989e+05 3.04010e+04 -9.25881e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 6.89391e+01 1.87511e-04 DD step 79209999 load imb.: force 18.9% Step Time Lambda 79210000 1584200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12269e+03 1.21633e+04 1.67188e+01 7.99937e+01 -8.88990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41177e+04 -1.50769e+04 -1.22711e+05 3.05366e+04 -9.21744e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 -6.66748e+00 1.87813e-04 DD step 79214999 load imb.: force 26.2% Step Time Lambda 79215000 1584300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99325e+03 1.21215e+04 2.04581e+01 7.26590e+01 -8.93444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40750e+04 -1.51135e+04 -1.23325e+05 3.07224e+04 -9.26027e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 5.80673e+01 1.85992e-04 DD step 79219999 load imb.: force 20.7% Step Time Lambda 79220000 1584400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12293e+03 1.20211e+04 1.69081e+01 6.54828e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38468e+04 -1.51331e+04 -1.22955e+05 3.08382e+04 -9.21164e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 4.49241e+01 2.05529e-04 DD step 79224999 load imb.: force 23.6% Step Time Lambda 79225000 1584500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01250e+03 1.18990e+04 3.77190e+01 5.96266e+01 -8.96051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38769e+04 -1.50341e+04 -1.23507e+05 3.07106e+04 -9.27968e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 -8.84845e+00 2.09089e-04 DD step 79229999 load imb.: force 22.7% Step Time Lambda 79230000 1584600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03959e+03 1.19799e+04 3.01009e+01 6.72199e+01 -8.94250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46014e+04 -1.51224e+04 -1.24032e+05 3.04066e+04 -9.36254e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 -1.31959e+01 1.95228e-04 DD step 79234999 load imb.: force 18.9% Step Time Lambda 79235000 1584700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22493e+03 1.20174e+04 6.82915e+00 5.04881e+01 -8.92873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39276e+04 -1.51212e+04 -1.23037e+05 3.04373e+04 -9.25992e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 8.19367e+01 1.87336e-04 DD step 79239999 load imb.: force 21.8% Step Time Lambda 79240000 1584800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01727e+03 1.19170e+04 1.29435e+01 5.01226e+01 -8.88215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.50619e+04 -1.23384e+05 3.08480e+04 -9.25355e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 -4.82191e+01 2.04024e-04 DD step 79244999 load imb.: force 24.4% Step Time Lambda 79245000 1584900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19900e+03 1.20003e+04 1.11890e+01 7.58465e+01 -8.96529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38782e+04 -1.52363e+04 -1.23481e+05 3.10569e+04 -9.24241e+04 Temperature Pressure (bar) Constr. rmsd 3.04175e+02 -3.12288e+01 2.02561e-04 DD step 79249999 load imb.: force 23.9% Step Time Lambda 79250000 1585000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10447e+03 1.19026e+04 1.92817e+01 7.38173e+01 -8.91074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37088e+04 -1.50217e+04 -1.22738e+05 3.08669e+04 -9.18708e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 -3.15629e+01 1.96701e-04 DD step 79254999 load imb.: force 22.4% Step Time Lambda 79255000 1585100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17957e+03 1.18331e+04 2.29517e+01 6.44714e+01 -8.97652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35410e+04 -1.49947e+04 -1.23201e+05 3.06242e+04 -9.25766e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 -2.53195e+01 2.04796e-04 DD step 79259999 load imb.: force 25.5% Step Time Lambda 79260000 1585200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20085e+03 1.20770e+04 1.81613e+01 4.23865e+01 -8.90485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.51919e+04 -1.23164e+05 2.99208e+04 -9.32435e+04 Temperature Pressure (bar) Constr. rmsd 2.93047e+02 3.80363e+01 1.91709e-04 DD step 79264999 load imb.: force 24.2% Step Time Lambda 79265000 1585300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05873e+03 1.17238e+04 1.20057e+01 4.83078e+01 -8.89972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31193e+04 -1.49451e+04 -1.22219e+05 3.05071e+04 -9.17117e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 3.37260e+01 2.05111e-04 DD step 79269999 load imb.: force 21.4% Step Time Lambda 79270000 1585400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14288e+03 1.18246e+04 1.69576e+01 3.79363e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43117e+04 -1.50608e+04 -1.23492e+05 3.09254e+04 -9.25662e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 9.17230e+01 2.02075e-04 DD step 79274999 load imb.: force 21.7% Step Time Lambda 79275000 1585500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11541e+03 1.17615e+04 1.16397e+01 4.51853e+01 -8.93757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37012e+04 -1.49777e+04 -1.23121e+05 3.03764e+04 -9.27444e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 5.03202e+00 1.94322e-04 DD step 79279999 load imb.: force 24.1% Step Time Lambda 79280000 1585600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23781e+03 1.20306e+04 7.59955e+00 5.55216e+01 -8.89666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44323e+04 -1.51435e+04 -1.23211e+05 3.07100e+04 -9.25009e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 1.21481e+01 1.95532e-04 DD step 79284999 load imb.: force 23.3% Step Time Lambda 79285000 1585700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25580e+03 1.21237e+04 1.38096e+01 4.56389e+01 -8.88940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45985e+04 -1.52871e+04 -1.23341e+05 3.04883e+04 -9.28525e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 9.68165e+00 2.12997e-04 DD step 79289999 load imb.: force 22.1% Step Time Lambda 79290000 1585800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03032e+03 1.22554e+04 1.14356e+01 6.64760e+01 -8.95469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41377e+04 -1.51818e+04 -1.23503e+05 3.07501e+04 -9.27528e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 -6.12364e+01 1.95410e-04 DD step 79294999 load imb.: force 25.3% Step Time Lambda 79295000 1585900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99867e+03 1.20058e+04 1.18356e+01 6.75370e+01 -8.98195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38273e+04 -1.49604e+04 -1.23523e+05 3.10133e+04 -9.25101e+04 Temperature Pressure (bar) Constr. rmsd 3.03748e+02 4.01865e+01 1.92164e-04 DD step 79299999 load imb.: force 23.4% Step Time Lambda 79300000 1586000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14968e+03 1.18193e+04 1.41742e+01 5.34282e+01 -8.93775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37608e+04 -1.49045e+04 -1.23006e+05 3.05913e+04 -9.24149e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 1.27974e+01 1.91063e-04 DD step 79304999 load imb.: force 22.6% Step Time Lambda 79305000 1586100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08444e+03 1.20530e+04 1.64307e+01 5.87326e+01 -8.89603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44914e+04 -1.51224e+04 -1.23362e+05 3.04265e+04 -9.29351e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 -8.91406e+00 2.06702e-04 DD step 79309999 load imb.: force 19.6% Step Time Lambda 79310000 1586200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09272e+03 1.18457e+04 2.01835e+01 5.94947e+01 -8.90039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41710e+04 -1.49590e+04 -1.23116e+05 3.04678e+04 -9.26480e+04 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 1.57068e+01 1.86879e-04 DD step 79314999 load imb.: force 24.7% Step Time Lambda 79315000 1586300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01711e+03 1.18460e+04 1.45151e+01 3.69941e+01 -8.89125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45379e+04 -1.49749e+04 -1.23511e+05 3.05319e+04 -9.29787e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 5.01278e+01 1.98685e-04 DD step 79319999 load imb.: force 23.3% Step Time Lambda 79320000 1586400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06513e+03 1.17971e+04 2.05634e+01 6.32011e+01 -8.95497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36908e+04 -1.49987e+04 -1.23293e+05 3.02809e+04 -9.30123e+04 Temperature Pressure (bar) Constr. rmsd 2.96575e+02 2.16209e+01 1.91656e-04 DD step 79324999 load imb.: force 22.2% Step Time Lambda 79325000 1586500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87972e+03 1.18810e+04 1.56230e+01 4.56861e+01 -8.92246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38595e+04 -1.50946e+04 -1.23357e+05 3.08221e+04 -9.25345e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 3.04587e+01 2.04425e-04 DD step 79329999 load imb.: force 22.3% Step Time Lambda 79330000 1586600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05584e+03 1.19475e+04 2.64779e+01 5.47349e+01 -8.93596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38878e+04 -1.49943e+04 -1.23157e+05 3.02043e+04 -9.29529e+04 Temperature Pressure (bar) Constr. rmsd 2.95824e+02 -1.31727e+01 1.96811e-04 DD step 79334999 load imb.: force 19.0% Step Time Lambda 79335000 1586700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21405e+03 1.21062e+04 1.95447e+01 7.33035e+01 -8.91038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48675e+04 -1.51785e+04 -1.23737e+05 3.09312e+04 -9.28054e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 -5.46485e+01 1.95800e-04 DD step 79339999 load imb.: force 23.3% Step Time Lambda 79340000 1586800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86187e+03 1.18925e+04 2.35940e+01 4.08351e+01 -8.92793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40542e+04 -1.49874e+04 -1.23502e+05 3.05802e+04 -9.29219e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 -6.73400e+01 2.05089e-04 DD step 79344999 load imb.: force 20.9% Step Time Lambda 79345000 1586900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00430e+03 1.20636e+04 1.28003e+01 4.99473e+01 -8.97592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41514e+04 -1.50593e+04 -1.23839e+05 3.04647e+04 -9.33746e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 4.36705e+01 2.08201e-04 DD step 79349999 load imb.: force 22.1% Step Time Lambda 79350000 1587000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80969e+03 1.18215e+04 2.50848e+01 3.79840e+01 -8.89232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39119e+04 -1.49523e+04 -1.23093e+05 3.04671e+04 -9.26260e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 -4.49146e+01 1.96114e-04 DD step 79354999 load imb.: force 23.0% Step Time Lambda 79355000 1587100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06884e+03 1.19383e+04 2.31426e+01 4.46493e+01 -8.89949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36809e+04 -1.50619e+04 -1.22663e+05 3.02902e+04 -9.23724e+04 Temperature Pressure (bar) Constr. rmsd 2.96666e+02 3.98255e+01 1.96630e-04 DD step 79359999 load imb.: force 20.8% Step Time Lambda 79360000 1587200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26911e+03 1.17077e+04 1.98467e+01 6.75839e+01 -8.93128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36862e+04 -1.50337e+04 -1.22968e+05 3.07107e+04 -9.22577e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 4.54407e+01 1.89280e-04 DD step 79364999 load imb.: force 23.1% Step Time Lambda 79365000 1587300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09294e+03 1.18244e+04 1.63713e+01 3.62429e+01 -8.90274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40830e+04 -1.50313e+04 -1.23172e+05 3.10687e+04 -9.21031e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 -4.80899e+01 2.03110e-04 DD step 79369999 load imb.: force 20.9% Step Time Lambda 79370000 1587400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91455e+03 1.18818e+04 1.66039e+01 6.78524e+01 -8.92231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32680e+04 -1.49949e+04 -1.22605e+05 3.04572e+04 -9.21480e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 -9.19245e+01 2.12586e-04 DD step 79374999 load imb.: force 17.9% Step Time Lambda 79375000 1587500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14479e+03 1.18267e+04 1.75560e+01 5.46582e+01 -8.92431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42134e+04 -1.49940e+04 -1.23407e+05 3.04769e+04 -9.29299e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 -4.19599e+01 1.92998e-04 DD step 79379999 load imb.: force 20.9% Step Time Lambda 79380000 1587600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25467e+03 1.18623e+04 1.66810e+01 5.00966e+01 -8.92847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42321e+04 -1.51954e+04 -1.23528e+05 3.07054e+04 -9.28230e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 -5.87357e+01 2.19130e-04 DD step 79384999 load imb.: force 22.9% Step Time Lambda 79385000 1587700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98975e+03 1.15798e+04 1.61351e+01 4.81277e+01 -8.90032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31967e+04 -1.49148e+04 -1.22481e+05 2.98836e+04 -9.25974e+04 Temperature Pressure (bar) Constr. rmsd 2.92683e+02 4.32202e+01 1.82957e-04 DD step 79389999 load imb.: force 22.7% Step Time Lambda 79390000 1587800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03421e+03 1.19346e+04 1.08595e+01 4.61254e+01 -8.96123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31934e+04 -1.49766e+04 -1.22756e+05 3.05785e+04 -9.21779e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 7.15001e+00 1.99390e-04 DD step 79394999 load imb.: force 24.5% Step Time Lambda 79395000 1587900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92015e+03 1.19352e+04 9.44118e+00 5.69902e+01 -8.91221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41177e+04 -1.50305e+04 -1.23349e+05 3.07847e+04 -9.25640e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 -6.30289e+01 2.01513e-04 DD step 79399999 load imb.: force 24.5% Step Time Lambda 79400000 1588000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97371e+03 1.17968e+04 1.72078e+01 1.00211e+02 -8.92723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41550e+04 -1.49675e+04 -1.23507e+05 3.09600e+04 -9.25470e+04 Temperature Pressure (bar) Constr. rmsd 3.03225e+02 7.62423e+01 1.98038e-04 DD step 79404999 load imb.: force 19.7% Step Time Lambda 79405000 1588100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00478e+03 1.16308e+04 5.89813e+00 7.56347e+01 -8.94537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31372e+04 -1.48522e+04 -1.22726e+05 3.08718e+04 -9.18541e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 3.92614e+01 1.90862e-04 DD step 79409999 load imb.: force 26.1% Step Time Lambda 79410000 1588200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30256e+03 1.16578e+04 1.61648e+01 5.68004e+01 -8.93651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38722e+04 -1.51037e+04 -1.23308e+05 3.07462e+04 -9.25614e+04 Temperature Pressure (bar) Constr. rmsd 3.01132e+02 2.49956e+01 1.99775e-04 DD step 79414999 load imb.: force 23.9% Step Time Lambda 79415000 1588300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79756e+03 1.15850e+04 1.12333e+01 6.56901e+01 -8.91541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37476e+04 -1.48754e+04 -1.23318e+05 3.08213e+04 -9.24963e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 -1.72994e+01 2.05290e-04 DD step 79419999 load imb.: force 21.7% Step Time Lambda 79420000 1588400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02370e+03 1.21890e+04 1.04999e+01 6.44725e+01 -8.92526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38528e+04 -1.50588e+04 -1.22877e+05 3.09329e+04 -9.19436e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 5.58071e+01 1.94864e-04 DD step 79424999 load imb.: force 21.4% Step Time Lambda 79425000 1588500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02697e+03 1.17799e+04 1.33878e+01 4.17761e+01 -8.91080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33232e+04 -1.49720e+04 -1.22541e+05 3.05670e+04 -9.19742e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -4.83498e+01 1.88428e-04 DD step 79429999 load imb.: force 24.0% Step Time Lambda 79430000 1588600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16704e+03 1.20187e+04 1.15755e+01 5.71677e+01 -8.86938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43758e+04 -1.50414e+04 -1.22857e+05 3.02597e+04 -9.25968e+04 Temperature Pressure (bar) Constr. rmsd 2.96367e+02 7.68714e+00 1.91698e-04 DD step 79434999 load imb.: force 22.8% Step Time Lambda 79435000 1588700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10173e+03 1.20836e+04 1.86387e+01 6.63858e+01 -8.93260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44219e+04 -1.51144e+04 -1.23592e+05 3.06765e+04 -9.29155e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 -3.37221e+01 1.99859e-04 DD step 79439999 load imb.: force 21.8% Step Time Lambda 79440000 1588800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26067e+03 1.19199e+04 1.81399e+01 6.86927e+01 -8.93378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39971e+04 -1.51563e+04 -1.23224e+05 3.04596e+04 -9.27642e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 5.32830e+01 1.88640e-04 DD step 79444999 load imb.: force 20.5% Step Time Lambda 79445000 1588900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10088e+03 1.18544e+04 1.62619e+01 4.83346e+01 -8.91885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33460e+04 -1.50633e+04 -1.22578e+05 3.05042e+04 -9.20736e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 -6.74786e+01 1.90660e-04 DD step 79449999 load imb.: force 24.0% Step Time Lambda 79450000 1589000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20144e+03 1.20778e+04 1.74521e+01 3.75499e+01 -8.91372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45036e+04 -1.50426e+04 -1.23349e+05 3.05002e+04 -9.28489e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 -4.45519e+01 1.95354e-04 DD step 79454999 load imb.: force 23.2% Step Time Lambda 79455000 1589100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87473e+03 1.19851e+04 4.36341e+00 7.95494e+01 -8.86537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39915e+04 -1.51166e+04 -1.22818e+05 3.06397e+04 -9.21784e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 4.29160e+01 1.92166e-04 DD step 79459999 load imb.: force 22.4% Step Time Lambda 79460000 1589200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91230e+03 1.18457e+04 1.97412e+01 7.55443e+01 -8.92093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36243e+04 -1.48970e+04 -1.22877e+05 3.08111e+04 -9.20662e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 2.06336e+01 1.87123e-04 DD step 79464999 load imb.: force 21.5% Step Time Lambda 79465000 1589300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07850e+03 1.18107e+04 1.13154e+01 6.11505e+01 -8.93136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33852e+04 -1.49119e+04 -1.22649e+05 3.00332e+04 -9.26158e+04 Temperature Pressure (bar) Constr. rmsd 2.94149e+02 -5.72921e+01 1.81937e-04 DD step 79469999 load imb.: force 20.7% Step Time Lambda 79470000 1589400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90707e+03 1.19991e+04 1.46240e+01 5.32135e+01 -8.90682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40670e+04 -1.50839e+04 -1.23245e+05 3.08012e+04 -9.24440e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 -1.19042e+01 2.02413e-04 DD step 79474999 load imb.: force 19.7% Step Time Lambda 79475000 1589500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22747e+03 1.20526e+04 1.69091e+01 5.81147e+01 -8.94112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41396e+04 -1.51206e+04 -1.23316e+05 3.05593e+04 -9.27571e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 -9.96014e+00 1.93042e-04 DD step 79479999 load imb.: force 20.8% Step Time Lambda 79480000 1589600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95315e+03 1.20880e+04 1.08875e+01 6.59938e+01 -8.89286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46098e+04 -1.49723e+04 -1.23393e+05 3.03917e+04 -9.30010e+04 Temperature Pressure (bar) Constr. rmsd 2.97659e+02 1.08039e+02 1.87836e-04 DD step 79484999 load imb.: force 21.8% Step Time Lambda 79485000 1589700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18378e+03 1.17987e+04 1.96357e+01 7.30782e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38954e+04 -1.49347e+04 -1.23073e+05 3.02982e+04 -9.27750e+04 Temperature Pressure (bar) Constr. rmsd 2.96744e+02 -4.16727e+01 1.99766e-04 DD step 79489999 load imb.: force 22.6% Step Time Lambda 79490000 1589800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93251e+03 1.21811e+04 1.37523e+01 5.73645e+01 -8.86998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46675e+04 -1.51373e+04 -1.23320e+05 3.06662e+04 -9.26538e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 -5.23658e+01 1.99630e-04 DD step 79494999 load imb.: force 23.3% Step Time Lambda 79495000 1589900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01001e+03 1.17902e+04 1.54349e+01 6.07180e+01 -8.87387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35124e+04 -1.48226e+04 -1.22197e+05 3.04575e+04 -9.17399e+04 Temperature Pressure (bar) Constr. rmsd 2.98304e+02 4.25313e+01 1.93844e-04 DD step 79499999 load imb.: force 21.5% Step Time Lambda 79500000 1590000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06875e+03 1.15953e+04 1.85787e+01 7.25364e+01 -8.90241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38477e+04 -1.48402e+04 -1.22957e+05 3.06361e+04 -9.23207e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 6.12549e+01 1.97217e-04 DD step 79504999 load imb.: force 21.0% Step Time Lambda 79505000 1590100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98859e+03 1.19883e+04 1.65307e+01 6.43296e+01 -8.92062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40376e+04 -1.50413e+04 -1.23227e+05 3.08438e+04 -9.23836e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 -3.42683e+01 1.88523e-04 DD step 79509999 load imb.: force 22.3% Step Time Lambda 79510000 1590200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04726e+03 1.22053e+04 1.16934e+01 7.25257e+01 -8.93344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47709e+04 -1.51695e+04 -1.23938e+05 3.12072e+04 -9.27309e+04 Temperature Pressure (bar) Constr. rmsd 3.05647e+02 -7.02827e+01 1.94544e-04 Writing checkpoint, step 79513225 at Fri Apr 3 09:38:43 2015 DD step 79514999 load imb.: force 23.2% Step Time Lambda 79515000 1590300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02824e+03 1.18288e+04 2.00126e+01 5.14929e+01 -8.91092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34657e+04 -1.48661e+04 -1.22512e+05 3.08812e+04 -9.16313e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -3.94920e+01 1.93845e-04 DD step 79519999 load imb.: force 22.9% Step Time Lambda 79520000 1590400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93541e+03 1.18632e+04 1.76049e+01 5.46348e+01 -8.89030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43826e+04 -1.50696e+04 -1.23484e+05 3.06523e+04 -9.28321e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 -6.10928e+01 2.01518e-04 DD step 79524999 load imb.: force 22.0% Step Time Lambda 79525000 1590500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02700e+03 1.18339e+04 3.70045e+01 5.92555e+01 -8.95186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42082e+04 -1.50058e+04 -1.23775e+05 3.06431e+04 -9.31323e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 -3.18614e+01 2.00373e-04 DD step 79529999 load imb.: force 21.0% Step Time Lambda 79530000 1590600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12893e+03 1.19569e+04 1.36383e+01 6.08530e+01 -8.97372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41772e+04 -1.50474e+04 -1.23802e+05 3.00604e+04 -9.37411e+04 Temperature Pressure (bar) Constr. rmsd 2.94415e+02 4.09776e+01 1.86674e-04 DD step 79534999 load imb.: force 23.0% Step Time Lambda 79535000 1590700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85359e+03 1.21806e+04 1.52408e+01 5.41974e+01 -8.89939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42193e+04 -1.49961e+04 -1.23106e+05 3.02783e+04 -9.28274e+04 Temperature Pressure (bar) Constr. rmsd 2.96549e+02 -1.08066e+02 1.92814e-04 DD step 79539999 load imb.: force 20.2% Step Time Lambda 79540000 1590800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97799e+03 1.18749e+04 1.43232e+01 7.05715e+01 -8.92094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40643e+04 -1.51078e+04 -1.23444e+05 3.10180e+04 -9.24258e+04 Temperature Pressure (bar) Constr. rmsd 3.03794e+02 3.00143e+00 2.02895e-04 DD step 79544999 load imb.: force 21.6% Step Time Lambda 79545000 1590900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02106e+03 1.18206e+04 1.78005e+01 5.38034e+01 -8.91517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37020e+04 -1.48381e+04 -1.22778e+05 3.05772e+04 -9.22012e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 7.24480e+01 2.05778e-04 DD step 79549999 load imb.: force 21.2% Step Time Lambda 79550000 1591000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10716e+03 1.19319e+04 2.46576e+01 8.19652e+01 -8.95368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42067e+04 -1.50522e+04 -1.23650e+05 3.03708e+04 -9.32792e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 2.99923e+00 1.93026e-04 DD step 79554999 load imb.: force 22.7% Step Time Lambda 79555000 1591100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94379e+03 1.19546e+04 2.42583e+01 6.15987e+01 -8.91763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37394e+04 -1.50430e+04 -1.22975e+05 3.03698e+04 -9.26047e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 -1.62405e+01 1.80738e-04 DD step 79559999 load imb.: force 24.7% Step Time Lambda 79560000 1591200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03950e+03 1.18594e+04 1.27956e+01 7.81850e+01 -8.92130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37028e+04 -1.49977e+04 -1.22924e+05 2.99177e+04 -9.30060e+04 Temperature Pressure (bar) Constr. rmsd 2.93017e+02 1.01456e+02 1.85465e-04 DD step 79564999 load imb.: force 23.1% Step Time Lambda 79565000 1591300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95504e+03 1.21613e+04 1.73640e+01 8.03038e+01 -8.91606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45696e+04 -1.51043e+04 -1.23621e+05 3.03231e+04 -9.32974e+04 Temperature Pressure (bar) Constr. rmsd 2.96988e+02 2.11116e+01 2.06330e-04 DD step 79569999 load imb.: force 21.4% Step Time Lambda 79570000 1591400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07088e+03 1.20253e+04 1.80175e+01 4.64749e+01 -8.86137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46538e+04 -1.51837e+04 -1.23291e+05 3.05350e+04 -9.27555e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 6.26649e+01 1.99266e-04 DD step 79574999 load imb.: force 24.5% Step Time Lambda 79575000 1591500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03812e+03 1.19272e+04 1.66478e+01 7.58737e+01 -8.88828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36781e+04 -1.49222e+04 -1.22425e+05 3.06733e+04 -9.17521e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 5.85699e+01 2.17119e-04 DD step 79579999 load imb.: force 19.9% Step Time Lambda 79580000 1591600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19993e+03 1.19399e+04 1.63059e+01 5.87431e+01 -8.91100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41049e+04 -1.51506e+04 -1.23151e+05 3.04975e+04 -9.26532e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 3.60785e+01 2.04574e-04 DD step 79584999 load imb.: force 21.9% Step Time Lambda 79585000 1591700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96903e+03 1.17020e+04 1.62398e+01 4.90417e+01 -8.96219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30765e+04 -1.48435e+04 -1.22806e+05 3.06538e+04 -9.21518e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 6.21496e+00 2.17134e-04 DD step 79589999 load imb.: force 22.5% Step Time Lambda 79590000 1591800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07723e+03 1.16982e+04 2.68693e+01 3.22560e+01 -8.85249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33614e+04 -1.47805e+04 -1.21832e+05 3.07319e+04 -9.11003e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 9.52226e+01 2.12934e-04 DD step 79594999 load imb.: force 23.4% Step Time Lambda 79595000 1591900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96196e+03 1.20170e+04 2.17500e+01 5.17631e+01 -8.95834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43445e+04 -1.50517e+04 -1.23927e+05 3.10287e+04 -9.28985e+04 Temperature Pressure (bar) Constr. rmsd 3.03898e+02 -2.03398e+01 1.94680e-04 DD step 79599999 load imb.: force 24.4% Step Time Lambda 79600000 1592000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04185e+03 1.17763e+04 1.81196e+01 8.17727e+01 -8.93038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33975e+04 -1.49352e+04 -1.22718e+05 3.05473e+04 -9.21712e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 -6.04849e+01 1.94150e-04 DD step 79604999 load imb.: force 22.2% Step Time Lambda 79605000 1592100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93261e+03 1.20326e+04 8.57779e+00 7.39939e+01 -8.95677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41152e+04 -1.49840e+04 -1.23619e+05 3.08984e+04 -9.27207e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 -4.22040e+01 2.00473e-04 DD step 79609999 load imb.: force 25.5% Step Time Lambda 79610000 1592200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10248e+03 1.18427e+04 1.71772e+01 6.68523e+01 -8.90132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44068e+04 -1.49822e+04 -1.23373e+05 3.04691e+04 -9.29038e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 2.73550e+01 1.97120e-04 DD step 79614999 load imb.: force 20.7% Step Time Lambda 79615000 1592300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96763e+03 1.18703e+04 1.31199e+01 4.91286e+01 -8.94466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41172e+04 -1.48971e+04 -1.23561e+05 3.03765e+04 -9.31842e+04 Temperature Pressure (bar) Constr. rmsd 2.97511e+02 2.84049e+01 1.95470e-04 DD step 79619999 load imb.: force 23.6% Step Time Lambda 79620000 1592400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77230e+03 1.20971e+04 3.05968e+01 5.46946e+01 -8.90857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35250e+04 -1.49331e+04 -1.22589e+05 3.09036e+04 -9.16855e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 -6.13778e-01 2.01174e-04 DD step 79624999 load imb.: force 20.7% Step Time Lambda 79625000 1592500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19610e+03 1.18648e+04 2.42287e+01 4.94912e+01 -8.93844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42608e+04 -1.51780e+04 -1.23689e+05 3.08089e+04 -9.28797e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 7.15342e+01 1.94939e-04 DD step 79629999 load imb.: force 23.6% Step Time Lambda 79630000 1592600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09557e+03 1.20522e+04 2.17999e+01 6.38298e+01 -8.97400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43852e+04 -1.50607e+04 -1.23952e+05 3.07066e+04 -9.32458e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -1.29397e+01 2.00659e-04 DD step 79634999 load imb.: force 21.4% Step Time Lambda 79635000 1592700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09852e+03 1.18056e+04 1.99268e+01 6.27513e+01 -8.95944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39504e+04 -1.49358e+04 -1.23494e+05 3.07023e+04 -9.27915e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 2.79869e+01 1.93601e-04 DD step 79639999 load imb.: force 31.0% Step Time Lambda 79640000 1592800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11135e+03 1.18802e+04 1.13859e+01 6.89737e+01 -8.97548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36336e+04 -1.50248e+04 -1.23341e+05 3.06966e+04 -9.26447e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 -4.90293e+01 1.98833e-04 DD step 79644999 load imb.: force 22.3% Step Time Lambda 79645000 1592900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.19444e+04 1.64058e+01 5.91097e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38527e+04 -1.51180e+04 -1.23432e+05 3.09495e+04 -9.24825e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 4.18522e+00 2.03763e-04 DD step 79649999 load imb.: force 21.0% Step Time Lambda 79650000 1593000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08105e+03 1.19224e+04 2.12820e+01 4.65450e+01 -8.94056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42334e+04 -1.50337e+04 -1.23601e+05 3.10169e+04 -9.25845e+04 Temperature Pressure (bar) Constr. rmsd 3.03783e+02 4.94741e+01 2.08294e-04 DD step 79654999 load imb.: force 19.8% Step Time Lambda 79655000 1593100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08203e+03 1.18066e+04 1.53870e+01 6.15529e+01 -8.91931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40110e+04 -1.50177e+04 -1.23256e+05 3.02467e+04 -9.30095e+04 Temperature Pressure (bar) Constr. rmsd 2.96239e+02 6.39803e+00 1.92449e-04 DD step 79659999 load imb.: force 21.3% Step Time Lambda 79660000 1593200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00814e+03 1.20233e+04 1.63938e+01 3.17673e+01 -8.94621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35842e+04 -1.52045e+04 -1.23171e+05 3.04784e+04 -9.26927e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 -6.82625e+01 2.05629e-04 DD step 79664999 load imb.: force 24.8% Step Time Lambda 79665000 1593300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04118e+03 1.19699e+04 2.45858e+01 6.89251e+01 -8.95609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39310e+04 -1.50298e+04 -1.23417e+05 3.06547e+04 -9.27624e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 -7.53739e+01 1.92979e-04 DD step 79669999 load imb.: force 20.7% Step Time Lambda 79670000 1593400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91033e+03 1.18300e+04 1.96578e+01 6.77467e+01 -8.91683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39706e+04 -1.49406e+04 -1.23252e+05 3.04259e+04 -9.28259e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 9.75129e+01 1.97096e-04 DD step 79674999 load imb.: force 26.1% Step Time Lambda 79675000 1593500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22701e+03 1.19632e+04 1.44637e+01 5.90224e+01 -8.90831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35737e+04 -1.51042e+04 -1.22497e+05 3.07475e+04 -9.17498e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 3.93135e+01 1.95349e-04 DD step 79679999 load imb.: force 22.4% Step Time Lambda 79680000 1593600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06224e+03 1.19270e+04 1.77964e+01 6.71780e+01 -8.93776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38741e+04 -1.51169e+04 -1.23294e+05 3.06531e+04 -9.26413e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 -3.71823e+01 1.95857e-04 DD step 79684999 load imb.: force 26.6% Step Time Lambda 79685000 1593700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03157e+03 1.19625e+04 2.93318e+01 7.51581e+01 -8.95398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39617e+04 -1.51476e+04 -1.23551e+05 3.05163e+04 -9.30343e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 -4.29699e+01 1.89751e-04 DD step 79689999 load imb.: force 22.2% Step Time Lambda 79690000 1593800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09763e+03 1.19839e+04 2.38709e+01 5.17641e+01 -8.96422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43270e+04 -1.51106e+04 -1.23923e+05 3.05020e+04 -9.34205e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 -7.17238e+01 1.87618e-04 DD step 79694999 load imb.: force 19.9% Step Time Lambda 79695000 1593900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98891e+03 1.17971e+04 7.63603e+00 5.74644e+01 -8.93764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40818e+04 -1.50193e+04 -1.23626e+05 3.05723e+04 -9.30541e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 -4.88128e+01 1.93012e-04 DD step 79699999 load imb.: force 21.5% Step Time Lambda 79700000 1594000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03036e+03 1.18177e+04 1.39295e+01 7.07923e+01 -8.98264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40398e+04 -1.49733e+04 -1.23907e+05 3.06222e+04 -9.32845e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 -1.94927e+01 2.01032e-04 DD step 79704999 load imb.: force 24.8% Step Time Lambda 79705000 1594100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02147e+03 1.20389e+04 2.00593e+01 3.94905e+01 -8.90999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42517e+04 -1.50642e+04 -1.23296e+05 3.03608e+04 -9.29351e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -3.19156e+01 1.95888e-04 DD step 79709999 load imb.: force 21.5% Step Time Lambda 79710000 1594200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95886e+03 1.21306e+04 1.70617e+01 5.28809e+01 -8.91642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41063e+04 -1.50111e+04 -1.23122e+05 3.05198e+04 -9.26025e+04 Temperature Pressure (bar) Constr. rmsd 2.98914e+02 -1.02967e+00 1.96847e-04 DD step 79714999 load imb.: force 20.5% Step Time Lambda 79715000 1594300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91028e+03 1.17948e+04 1.62518e+01 7.18095e+01 -8.92959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32942e+04 -1.48360e+04 -1.22633e+05 3.08009e+04 -9.18320e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 1.80595e+01 1.85841e-04 DD step 79719999 load imb.: force 20.3% Step Time Lambda 79720000 1594400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12201e+03 1.20414e+04 1.08368e+01 6.20009e+01 -8.90999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.51044e+04 -1.23424e+05 3.06780e+04 -9.27462e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -1.49616e+01 2.16461e-04 DD step 79724999 load imb.: force 21.8% Step Time Lambda 79725000 1594500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91485e+03 1.18648e+04 2.82489e+01 7.62040e+01 -8.97126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37435e+04 -1.49427e+04 -1.23515e+05 3.01805e+04 -9.33342e+04 Temperature Pressure (bar) Constr. rmsd 2.95591e+02 -1.13638e+02 1.94399e-04 DD step 79729999 load imb.: force 24.3% Step Time Lambda 79730000 1594600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92681e+03 1.20096e+04 1.05558e+01 6.03096e+01 -8.98239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35779e+04 -1.50080e+04 -1.23402e+05 3.05873e+04 -9.28152e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -1.13311e+02 1.93339e-04 DD step 79734999 load imb.: force 20.4% Step Time Lambda 79735000 1594700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00859e+03 1.18992e+04 1.94374e+01 6.56581e+01 -8.95608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39592e+04 -1.50958e+04 -1.23623e+05 3.04744e+04 -9.31485e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 1.31262e+01 1.94423e-04 DD step 79739999 load imb.: force 23.9% Step Time Lambda 79740000 1594800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11276e+03 1.19837e+04 8.28029e+00 5.65942e+01 -8.96111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41204e+04 -1.50116e+04 -1.23582e+05 3.08640e+04 -9.27178e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 4.22697e+01 2.08077e-04 DD step 79744999 load imb.: force 20.5% Step Time Lambda 79745000 1594900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04593e+03 1.17929e+04 2.01792e+01 5.40527e+01 -8.93629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39542e+04 -1.51402e+04 -1.23544e+05 3.06702e+04 -9.28741e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 2.34720e+01 1.77165e-04 DD step 79749999 load imb.: force 22.7% Step Time Lambda 79750000 1595000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19854e+03 1.21296e+04 1.32510e+01 4.93819e+01 -8.94212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51497e+04 -1.52495e+04 -1.24430e+05 3.08531e+04 -9.35767e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 2.73875e+01 1.99258e-04 DD step 79754999 load imb.: force 24.4% Step Time Lambda 79755000 1595100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99464e+03 1.18236e+04 1.18102e+01 6.05136e+01 -8.89805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37891e+04 -1.49065e+04 -1.22786e+05 3.09693e+04 -9.18163e+04 Temperature Pressure (bar) Constr. rmsd 3.03316e+02 9.03122e+01 2.03480e-04 DD step 79759999 load imb.: force 21.9% Step Time Lambda 79760000 1595200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11001e+03 1.20103e+04 8.80284e+00 5.70973e+01 -8.89199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48289e+04 -1.50634e+04 -1.23626e+05 3.06371e+04 -9.29889e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 5.16474e+01 1.95257e-04 DD step 79764999 load imb.: force 22.9% Step Time Lambda 79765000 1595300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92127e+03 1.19892e+04 1.86406e+01 5.28914e+01 -8.96518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.50156e+04 -1.24234e+05 3.10391e+04 -9.31945e+04 Temperature Pressure (bar) Constr. rmsd 3.04000e+02 1.01300e+02 2.04789e-04 DD step 79769999 load imb.: force 23.3% Step Time Lambda 79770000 1595400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04196e+03 1.19379e+04 1.44629e+01 6.93777e+01 -8.96229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34127e+04 -1.49191e+04 -1.22891e+05 3.05521e+04 -9.23390e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 -8.55937e+01 1.88702e-04 DD step 79774999 load imb.: force 20.4% Step Time Lambda 79775000 1595500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29094e+03 1.15150e+04 5.12591e+01 7.27844e+01 -8.96004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37302e+04 -1.49101e+04 -1.23311e+05 3.05514e+04 -9.27594e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 -2.09542e+01 1.95824e-04 DD step 79779999 load imb.: force 21.2% Step Time Lambda 79780000 1595600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96885e+03 1.17859e+04 1.32408e+01 6.35674e+01 -8.93705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33140e+04 -1.49714e+04 -1.22824e+05 3.02864e+04 -9.25379e+04 Temperature Pressure (bar) Constr. rmsd 2.96628e+02 -2.58689e+01 1.90754e-04 DD step 79784999 load imb.: force 22.9% Step Time Lambda 79785000 1595700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07061e+03 1.17140e+04 8.21490e+00 6.28723e+01 -8.88962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36172e+04 -1.49331e+04 -1.22591e+05 3.03269e+04 -9.22640e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 3.88900e+01 1.87488e-04 DD step 79789999 load imb.: force 21.1% Step Time Lambda 79790000 1595800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05927e+03 1.18607e+04 7.07795e+00 6.08215e+01 -8.91740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36196e+04 -1.49333e+04 -1.22739e+05 3.04047e+04 -9.23343e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 1.37599e+01 1.87538e-04 DD step 79794999 load imb.: force 25.9% Step Time Lambda 79795000 1595900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28868e+03 1.19870e+04 7.27787e+00 7.02028e+01 -8.93749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30831e+04 -1.50506e+04 -1.22155e+05 3.06370e+04 -9.15184e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -2.62666e+01 1.90133e-04 DD step 79799999 load imb.: force 22.1% Step Time Lambda 79800000 1596000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11530e+03 1.20289e+04 1.75225e+01 4.82996e+01 -8.91238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36240e+04 -1.50825e+04 -1.22620e+05 3.07549e+04 -9.18654e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 -7.33354e+01 2.01049e-04 DD step 79804999 load imb.: force 23.7% Step Time Lambda 79805000 1596100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13501e+03 1.19442e+04 9.97594e+00 4.09955e+01 -8.95194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40063e+04 -1.50138e+04 -1.23409e+05 3.06815e+04 -9.27278e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 -3.16350e+01 1.96872e-04 DD step 79809999 load imb.: force 22.1% Step Time Lambda 79810000 1596200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07520e+03 1.17157e+04 1.01317e+01 6.66911e+01 -8.90850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40688e+04 -1.50043e+04 -1.23290e+05 3.04478e+04 -9.28426e+04 Temperature Pressure (bar) Constr. rmsd 2.98209e+02 -3.86472e+01 1.94453e-04 DD step 79814999 load imb.: force 21.5% Step Time Lambda 79815000 1596300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08803e+03 1.17604e+04 1.52029e+01 5.76761e+01 -8.94826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30923e+04 -1.48896e+04 -1.22543e+05 3.06123e+04 -9.19308e+04 Temperature Pressure (bar) Constr. rmsd 2.99820e+02 -1.05691e+02 1.95216e-04 DD step 79819999 load imb.: force 23.6% Step Time Lambda 79820000 1596400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19908e+03 1.18266e+04 1.10236e+01 5.37849e+01 -8.94002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39434e+04 -1.50334e+04 -1.23286e+05 3.09965e+04 -9.22900e+04 Temperature Pressure (bar) Constr. rmsd 3.03583e+02 -2.89083e+01 1.96825e-04 DD step 79824999 load imb.: force 23.0% Step Time Lambda 79825000 1596500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06426e+03 1.19355e+04 1.57333e+01 4.14335e+01 -8.90369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42534e+04 -1.49972e+04 -1.23231e+05 3.06325e+04 -9.25981e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -1.94004e+01 1.90431e-04 DD step 79829999 load imb.: force 19.9% Step Time Lambda 79830000 1596600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01468e+03 1.18133e+04 2.08706e+01 7.69863e+01 -8.97291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36974e+04 -1.49562e+04 -1.23457e+05 3.07253e+04 -9.27315e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -1.45608e+02 1.83865e-04 DD step 79834999 load imb.: force 20.6% Step Time Lambda 79835000 1596700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11745e+03 1.17454e+04 1.16887e+01 7.39269e+01 -8.88198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35727e+04 -1.51013e+04 -1.22545e+05 3.05179e+04 -9.20274e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 -8.45679e+00 1.98793e-04 DD step 79839999 load imb.: force 20.5% Step Time Lambda 79840000 1596800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85812e+03 1.19368e+04 1.37142e+01 4.42920e+01 -8.93283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37460e+04 -1.49072e+04 -1.23129e+05 3.05824e+04 -9.25462e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 -4.15523e+01 1.99269e-04 DD step 79844999 load imb.: force 23.5% Step Time Lambda 79845000 1596900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04956e+03 1.17909e+04 1.78970e+01 8.60660e+01 -8.96245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34167e+04 -1.48761e+04 -1.22973e+05 3.09571e+04 -9.20157e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 5.20823e+01 2.05121e-04 DD step 79849999 load imb.: force 25.5% Step Time Lambda 79850000 1597000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02160e+03 1.19291e+04 1.88350e+01 3.89721e+01 -8.90270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39173e+04 -1.50752e+04 -1.23011e+05 3.05455e+04 -9.24654e+04 Temperature Pressure (bar) Constr. rmsd 2.99166e+02 -2.38991e+00 1.93664e-04 DD step 79854999 load imb.: force 21.1% Step Time Lambda 79855000 1597100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03448e+03 1.18383e+04 1.07456e+01 4.26809e+01 -8.88415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37677e+04 -1.51045e+04 -1.22788e+05 3.08115e+04 -9.19760e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 5.33178e+00 2.06366e-04 DD step 79859999 load imb.: force 23.9% Step Time Lambda 79860000 1597200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00639e+03 1.21295e+04 1.45140e+01 5.90936e+01 -8.94452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44640e+04 -1.50457e+04 -1.23745e+05 3.03980e+04 -9.33473e+04 Temperature Pressure (bar) Constr. rmsd 2.97721e+02 -4.40650e+01 1.97495e-04 DD step 79864999 load imb.: force 25.2% Step Time Lambda 79865000 1597300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02884e+03 1.18896e+04 1.45877e+01 5.92896e+01 -8.96114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43582e+04 -1.50902e+04 -1.24068e+05 3.07188e+04 -9.33488e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 2.19887e+01 2.01371e-04 DD step 79869999 load imb.: force 25.3% Step Time Lambda 79870000 1597400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81563e+03 1.18332e+04 1.18277e+01 8.27661e+01 -8.93163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43962e+04 -1.48829e+04 -1.23852e+05 3.10929e+04 -9.27591e+04 Temperature Pressure (bar) Constr. rmsd 3.04527e+02 -2.43753e+01 2.01328e-04 DD step 79874999 load imb.: force 20.9% Step Time Lambda 79875000 1597500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09101e+03 1.17828e+04 9.97816e+00 4.92252e+01 -8.93689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38405e+04 -1.49825e+04 -1.23259e+05 3.06998e+04 -9.25592e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 -3.16545e+01 1.89029e-04 DD step 79879999 load imb.: force 18.7% Step Time Lambda 79880000 1597600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90509e+03 1.18585e+04 3.39159e+01 7.56170e+01 -8.89708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37489e+04 -1.48568e+04 -1.22703e+05 3.04759e+04 -9.22275e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 -1.42991e+01 1.84910e-04 DD step 79884999 load imb.: force 20.0% Step Time Lambda 79885000 1597700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08317e+03 1.19745e+04 1.47381e+01 6.39625e+01 -8.89235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42590e+04 -1.51231e+04 -1.23169e+05 3.03549e+04 -9.28143e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 -4.75021e+00 2.04488e-04 DD step 79889999 load imb.: force 25.2% Step Time Lambda 79890000 1597800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99256e+03 1.18750e+04 8.77602e+00 4.82554e+01 -8.90909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41934e+04 -1.50273e+04 -1.23387e+05 3.05449e+04 -9.28422e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 9.50804e+01 1.96182e-04 DD step 79894999 load imb.: force 20.5% Step Time Lambda 79895000 1597900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02670e+03 1.18600e+04 1.21419e+01 6.19958e+01 -8.95028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37873e+04 -1.49523e+04 -1.23282e+05 3.05344e+04 -9.27471e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 -4.40377e+01 1.97230e-04 DD step 79899999 load imb.: force 22.1% Step Time Lambda 79900000 1598000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06968e+03 1.18294e+04 2.52390e+01 5.86670e+01 -8.92526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35307e+04 -1.50228e+04 -1.22823e+05 3.08817e+04 -9.19416e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 -6.15217e+01 2.06948e-04 DD step 79904999 load imb.: force 23.8% Step Time Lambda 79905000 1598100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08253e+03 1.18447e+04 1.19632e+01 4.83040e+01 -8.88386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41605e+04 -1.50094e+04 -1.23021e+05 3.04498e+04 -9.25712e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 7.65623e+01 1.90323e-04 DD step 79909999 load imb.: force 19.1% Step Time Lambda 79910000 1598200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04971e+03 1.18412e+04 1.98058e+01 5.99646e+01 -8.89292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43140e+04 -1.49831e+04 -1.23256e+05 3.03849e+04 -9.28709e+04 Temperature Pressure (bar) Constr. rmsd 2.97593e+02 9.50494e+01 1.87558e-04 DD step 79914999 load imb.: force 24.9% Step Time Lambda 79915000 1598300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06722e+03 1.18334e+04 7.34950e+00 5.43794e+01 -8.89296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37022e+04 -1.50014e+04 -1.22671e+05 3.00682e+04 -9.26026e+04 Temperature Pressure (bar) Constr. rmsd 2.94491e+02 -2.93334e+00 1.96515e-04 DD step 79919999 load imb.: force 21.2% Step Time Lambda 79920000 1598400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09402e+03 1.20437e+04 1.35159e+01 4.39660e+01 -8.90459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36786e+04 -1.51908e+04 -1.22720e+05 3.04832e+04 -9.22369e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 -5.37640e+01 1.99812e-04 DD step 79924999 load imb.: force 21.8% Step Time Lambda 79925000 1598500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12882e+03 1.19272e+04 1.57117e+01 7.58294e+01 -8.91576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39392e+04 -1.51254e+04 -1.23075e+05 3.07091e+04 -9.23655e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 3.87862e+00 2.11023e-04 DD step 79929999 load imb.: force 22.4% Step Time Lambda 79930000 1598600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13062e+03 1.19581e+04 2.15004e+01 5.66729e+01 -8.98224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42186e+04 -1.51325e+04 -1.24007e+05 3.05585e+04 -9.34481e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 7.02132e+01 1.93574e-04 DD step 79934999 load imb.: force 22.4% Step Time Lambda 79935000 1598700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82271e+03 1.18563e+04 1.38768e+01 7.27240e+01 -8.95437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37660e+04 -1.49140e+04 -1.23458e+05 3.03734e+04 -9.30848e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 -5.05062e+01 1.97205e-04 DD step 79939999 load imb.: force 20.0% Step Time Lambda 79940000 1598800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05673e+03 1.20206e+04 2.57605e+01 4.30321e+01 -8.96977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35235e+04 -1.50162e+04 -1.23091e+05 3.03441e+04 -9.27471e+04 Temperature Pressure (bar) Constr. rmsd 2.97194e+02 -1.01778e+02 1.97242e-04 DD step 79944999 load imb.: force 25.1% Step Time Lambda 79945000 1598900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98594e+03 1.20796e+04 2.58082e+01 6.36549e+01 -8.96592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44863e+04 -1.51848e+04 -1.24175e+05 3.04350e+04 -9.37403e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -1.23095e+01 2.00785e-04 DD step 79949999 load imb.: force 22.3% Step Time Lambda 79950000 1599000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90866e+03 1.19976e+04 2.10960e+01 5.24664e+01 -8.91771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39154e+04 -1.50056e+04 -1.23118e+05 3.01756e+04 -9.29428e+04 Temperature Pressure (bar) Constr. rmsd 2.95543e+02 -8.70913e+01 1.88586e-04 DD step 79954999 load imb.: force 21.9% Step Time Lambda 79955000 1599100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01730e+03 1.20206e+04 8.11156e+00 6.12453e+01 -8.89270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42511e+04 -1.50722e+04 -1.23143e+05 3.11943e+04 -9.19488e+04 Temperature Pressure (bar) Constr. rmsd 3.05520e+02 -9.80570e+01 1.94319e-04 DD step 79959999 load imb.: force 25.0% Step Time Lambda 79960000 1599200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91587e+03 1.18262e+04 1.17404e+01 5.18615e+01 -8.92645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32847e+04 -1.46994e+04 -1.22443e+05 3.01437e+04 -9.22993e+04 Temperature Pressure (bar) Constr. rmsd 2.95230e+02 -8.70991e+00 1.97967e-04 DD step 79964999 load imb.: force 20.3% Step Time Lambda 79965000 1599300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97697e+03 1.20112e+04 9.38064e+00 4.54969e+01 -8.91512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40393e+04 -1.51876e+04 -1.23335e+05 3.10146e+04 -9.23205e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 -4.45169e+01 1.97470e-04 DD step 79969999 load imb.: force 22.8% Step Time Lambda 79970000 1599400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28690e+03 1.17680e+04 1.83212e+01 5.96701e+01 -8.89317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40497e+04 -1.51334e+04 -1.22982e+05 3.07324e+04 -9.22495e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 1.39254e+02 2.03589e-04 Writing checkpoint, step 79970580 at Fri Apr 3 09:53:43 2015 DD step 79974999 load imb.: force 21.8% Step Time Lambda 79975000 1599500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95867e+03 1.19953e+04 7.92658e+00 6.38037e+01 -8.95286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34332e+04 -1.48443e+04 -1.22780e+05 3.02873e+04 -9.24931e+04 Temperature Pressure (bar) Constr. rmsd 2.96637e+02 -5.94243e+01 2.03138e-04 DD step 79979999 load imb.: force 23.3% Step Time Lambda 79980000 1599600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89057e+03 1.19982e+04 1.36725e+01 5.56444e+01 -8.92583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39524e+04 -1.50227e+04 -1.23275e+05 2.98058e+04 -9.34695e+04 Temperature Pressure (bar) Constr. rmsd 2.91921e+02 -7.57535e+01 1.81310e-04 DD step 79984999 load imb.: force 18.7% Step Time Lambda 79985000 1599700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19858e+03 1.19228e+04 3.27325e+01 7.35572e+01 -8.94949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37458e+04 -1.49423e+04 -1.22955e+05 3.07936e+04 -9.21616e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 1.63901e+02 1.97906e-04 DD step 79989999 load imb.: force 20.6% Step Time Lambda 79990000 1599800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16162e+03 1.19472e+04 1.57070e+01 8.06453e+01 -8.88905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47188e+04 -1.49860e+04 -1.23390e+05 3.10708e+04 -9.23193e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 -3.32359e+01 1.90139e-04 DD step 79994999 load imb.: force 23.6% Step Time Lambda 79995000 1599900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05086e+03 1.19501e+04 1.98544e+01 5.45950e+01 -8.86908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39134e+04 -1.50519e+04 -1.22581e+05 3.01702e+04 -9.24106e+04 Temperature Pressure (bar) Constr. rmsd 2.95490e+02 -1.86041e+01 2.00494e-04 DD step 79999999 load imb.: force 21.2% Step Time Lambda 80000000 1600000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06581e+03 1.21320e+04 9.31682e+00 6.99250e+01 -8.90868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43650e+04 -1.52265e+04 -1.23401e+05 3.09863e+04 -9.24149e+04 Temperature Pressure (bar) Constr. rmsd 3.03483e+02 -6.78013e+01 2.01223e-04 DD step 80004999 load imb.: force 21.7% Step Time Lambda 80005000 1600100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18027e+03 1.18889e+04 1.81863e+01 4.46082e+01 -8.91124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35951e+04 -1.51331e+04 -1.22709e+05 3.10453e+04 -9.16633e+04 Temperature Pressure (bar) Constr. rmsd 3.04061e+02 -1.92538e+01 1.93372e-04 DD step 80009999 load imb.: force 24.7% Step Time Lambda 80010000 1600200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06483e+03 1.17657e+04 3.47799e+01 3.47200e+01 -8.89990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35960e+04 -1.49301e+04 -1.22625e+05 3.05703e+04 -9.20547e+04 Temperature Pressure (bar) Constr. rmsd 2.99409e+02 -5.68677e+01 1.92880e-04 DD step 80014999 load imb.: force 22.8% Step Time Lambda 80015000 1600300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94141e+03 1.18541e+04 2.07542e+01 5.24804e+01 -8.91811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40377e+04 -1.49446e+04 -1.23295e+05 3.08783e+04 -9.24163e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 9.25599e+01 2.00601e-04 DD step 80019999 load imb.: force 22.3% Step Time Lambda 80020000 1600400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90275e+03 1.18029e+04 1.40072e+01 4.69389e+01 -8.97527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34434e+04 -1.49394e+04 -1.23369e+05 3.02254e+04 -9.31434e+04 Temperature Pressure (bar) Constr. rmsd 2.96031e+02 2.89894e+01 1.97913e-04 DD step 80024999 load imb.: force 26.2% Step Time Lambda 80025000 1600500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04297e+03 1.19014e+04 4.74306e+00 6.48470e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39848e+04 -1.50138e+04 -1.23360e+05 3.08265e+04 -9.25330e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 3.29078e+01 2.01089e-04 DD step 80029999 load imb.: force 22.4% Step Time Lambda 80030000 1600600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07123e+03 1.18925e+04 1.92191e+01 6.42639e+01 -8.86969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42096e+04 -1.50342e+04 -1.22893e+05 3.05575e+04 -9.23360e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 4.54586e+01 2.00801e-04 DD step 80034999 load imb.: force 21.3% Step Time Lambda 80035000 1600700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20853e+03 1.20743e+04 1.30605e+01 5.35991e+01 -8.92211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46155e+04 -1.52361e+04 -1.23723e+05 3.06454e+04 -9.30778e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 4.46961e+01 1.99062e-04 DD step 80039999 load imb.: force 21.3% Step Time Lambda 80040000 1600800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88253e+03 1.19719e+04 1.97385e+01 5.22717e+01 -8.92615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46706e+04 -1.50323e+04 -1.24038e+05 3.04142e+04 -9.36238e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 8.82041e+01 2.00450e-04 DD step 80044999 load imb.: force 22.4% Step Time Lambda 80045000 1600900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93425e+03 1.18196e+04 2.00899e+01 5.64065e+01 -8.89078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42633e+04 -1.48934e+04 -1.23234e+05 3.06436e+04 -9.25905e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 2.12899e+01 1.83549e-04 DD step 80049999 load imb.: force 22.3% Step Time Lambda 80050000 1601000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99295e+03 1.18005e+04 1.91166e+01 5.25586e+01 -8.89167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36004e+04 -1.50293e+04 -1.22681e+05 3.06857e+04 -9.19956e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 -4.92956e+01 2.04947e-04 DD step 80054999 load imb.: force 24.4% Step Time Lambda 80055000 1601100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98439e+03 1.17622e+04 2.43945e+01 6.56415e+01 -8.86370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.50765e+04 -1.22752e+05 3.08505e+04 -9.19011e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -8.29341e-01 2.03363e-04 DD step 80059999 load imb.: force 21.9% Step Time Lambda 80060000 1601200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17408e+03 1.18875e+04 2.36923e+01 8.88112e+01 -8.94367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37399e+04 -1.51718e+04 -1.23174e+05 3.05087e+04 -9.26657e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 5.19320e+01 1.91856e-04 DD step 80064999 load imb.: force 21.9% Step Time Lambda 80065000 1601300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00875e+03 1.21259e+04 8.77103e+00 6.75762e+01 -8.90459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42433e+04 -1.51519e+04 -1.23230e+05 3.08193e+04 -9.24108e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 4.35822e+00 1.98913e-04 DD step 80069999 load imb.: force 23.7% Step Time Lambda 80070000 1601400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92017e+03 1.19643e+04 1.44738e+01 9.64885e+01 -8.95259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.50646e+04 -1.23958e+05 3.08667e+04 -9.30917e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 9.54373e+01 1.97300e-04 DD step 80074999 load imb.: force 23.2% Step Time Lambda 80075000 1601500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03966e+03 1.19655e+04 1.31249e+01 6.73891e+01 -8.93597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43069e+04 -1.51074e+04 -1.23688e+05 3.08202e+04 -9.28681e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 -3.30186e+01 1.87223e-04 DD step 80079999 load imb.: force 22.7% Step Time Lambda 80080000 1601600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04405e+03 1.19460e+04 1.91609e+01 8.35237e+01 -8.89525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40816e+04 -1.50748e+04 -1.23016e+05 3.04443e+04 -9.25719e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 3.65561e+01 1.95014e-04 DD step 80084999 load imb.: force 26.5% Step Time Lambda 80085000 1601700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93667e+03 1.16903e+04 1.58675e+01 6.60587e+01 -8.85246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38760e+04 -1.48444e+04 -1.22536e+05 3.06966e+04 -9.18395e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 3.79907e+01 1.93025e-04 DD step 80089999 load imb.: force 23.0% Step Time Lambda 80090000 1601800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98113e+03 1.19581e+04 1.57032e+01 7.83088e+01 -8.80792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43545e+04 -1.50343e+04 -1.22435e+05 3.02510e+04 -9.21838e+04 Temperature Pressure (bar) Constr. rmsd 2.96282e+02 -6.28790e+01 1.86147e-04 DD step 80094999 load imb.: force 21.2% Step Time Lambda 80095000 1601900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13818e+03 1.18463e+04 1.43673e+01 5.55051e+01 -9.01155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40860e+04 -1.50396e+04 -1.24187e+05 3.05524e+04 -9.36345e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -9.10190e+01 1.97475e-04 DD step 80099999 load imb.: force 24.8% Step Time Lambda 80100000 1602000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10061e+03 1.19277e+04 1.67243e+01 6.93758e+01 -8.94990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43100e+04 -1.51354e+04 -1.23830e+05 3.08348e+04 -9.29952e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 2.78833e+01 2.14609e-04 DD step 80104999 load imb.: force 22.0% Step Time Lambda 80105000 1602100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91948e+03 1.20360e+04 1.57750e+01 4.78668e+01 -8.82117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51670e+04 -1.51547e+04 -1.23514e+05 3.08295e+04 -9.26847e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 2.08485e+01 1.88756e-04 DD step 80109999 load imb.: force 22.1% Step Time Lambda 80110000 1602200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12842e+03 1.17526e+04 3.71140e+01 4.57013e+01 -8.96159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35674e+04 -1.49437e+04 -1.23163e+05 3.07297e+04 -9.24335e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 2.54902e+01 1.95998e-04 DD step 80114999 load imb.: force 20.7% Step Time Lambda 80115000 1602300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88989e+03 1.19160e+04 9.73692e+00 5.74223e+01 -8.90856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44408e+04 -1.50940e+04 -1.23747e+05 3.05555e+04 -9.31917e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 6.02090e+01 2.02721e-04 DD step 80119999 load imb.: force 21.2% Step Time Lambda 80120000 1602400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07798e+03 1.15868e+04 2.25129e+01 6.34866e+01 -8.95227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33893e+04 -1.48769e+04 -1.23038e+05 3.13160e+04 -9.17221e+04 Temperature Pressure (bar) Constr. rmsd 3.06712e+02 9.04581e+01 1.86527e-04 DD step 80124999 load imb.: force 21.5% Step Time Lambda 80125000 1602500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01436e+03 1.19930e+04 2.44096e+01 5.90870e+01 -8.95529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41883e+04 -1.51231e+04 -1.23773e+05 3.06564e+04 -9.31170e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 7.88348e+01 2.01654e-04 DD step 80129999 load imb.: force 21.4% Step Time Lambda 80130000 1602600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98057e+03 1.19180e+04 1.11204e+01 6.58516e+01 -8.93385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43100e+04 -1.51028e+04 -1.23776e+05 3.10426e+04 -9.27332e+04 Temperature Pressure (bar) Constr. rmsd 3.04035e+02 8.36517e+01 1.93927e-04 DD step 80134999 load imb.: force 23.6% Step Time Lambda 80135000 1602700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07734e+03 1.19235e+04 2.58078e+01 6.25642e+01 -8.95530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40414e+04 -1.50355e+04 -1.23541e+05 3.08488e+04 -9.26918e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 -2.68387e+01 2.00138e-04 DD step 80139999 load imb.: force 22.8% Step Time Lambda 80140000 1602800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96551e+03 1.16607e+04 1.07205e+01 7.65321e+01 -8.87728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39622e+04 -1.49880e+04 -1.23010e+05 3.06157e+04 -9.23939e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 5.33868e+00 1.89360e-04 DD step 80144999 load imb.: force 24.0% Step Time Lambda 80145000 1602900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96908e+03 1.15975e+04 1.58691e+01 4.51338e+01 -8.94606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30430e+04 -1.49169e+04 -1.22793e+05 3.02561e+04 -9.25367e+04 Temperature Pressure (bar) Constr. rmsd 2.96332e+02 -3.93700e+01 2.04742e-04 DD step 80149999 load imb.: force 21.0% Step Time Lambda 80150000 1603000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91762e+03 1.20652e+04 2.10634e+01 6.18345e+01 -8.93851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46902e+04 -1.51422e+04 -1.24152e+05 3.05373e+04 -9.36144e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 -4.28156e+01 1.93680e-04 DD step 80154999 load imb.: force 21.1% Step Time Lambda 80155000 1603100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08739e+03 1.18966e+04 2.91633e+01 6.68117e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42026e+04 -1.51136e+04 -1.23491e+05 3.07337e+04 -9.27577e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -4.56021e+01 1.98792e-04 DD step 80159999 load imb.: force 20.3% Step Time Lambda 80160000 1603200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76622e+03 1.19846e+04 2.06176e+01 6.23398e+01 -8.88772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40023e+04 -1.49596e+04 -1.23005e+05 3.07597e+04 -9.22457e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -1.85243e+00 1.93399e-04 DD step 80164999 load imb.: force 23.1% Step Time Lambda 80165000 1603300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02770e+03 1.17990e+04 1.69704e+01 3.76175e+01 -8.92327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39124e+04 -1.49999e+04 -1.23264e+05 3.06057e+04 -9.26580e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 3.94873e+01 1.95223e-04 DD step 80169999 load imb.: force 24.4% Step Time Lambda 80170000 1603400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19933e+03 1.18374e+04 1.61911e+01 4.73410e+01 -8.88960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43382e+04 -1.51541e+04 -1.23288e+05 3.05021e+04 -9.27860e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 6.82366e+01 2.00790e-04 DD step 80174999 load imb.: force 21.1% Step Time Lambda 80175000 1603500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00730e+03 1.18026e+04 1.71634e+01 5.36414e+01 -8.87961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38842e+04 -1.52040e+04 -1.23004e+05 3.05335e+04 -9.24700e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 -1.04876e+02 1.88576e-04 DD step 80179999 load imb.: force 22.5% Step Time Lambda 80180000 1603600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09787e+03 1.19171e+04 1.47201e+01 5.26291e+01 -8.94254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35104e+04 -1.48946e+04 -1.22748e+05 3.07440e+04 -9.20041e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 -4.70570e+01 2.20523e-04 DD step 80184999 load imb.: force 23.2% Step Time Lambda 80185000 1603700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91538e+03 1.18729e+04 2.17732e+01 5.79446e+01 -8.95964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39022e+04 -1.49196e+04 -1.23550e+05 3.05344e+04 -9.30159e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 2.22737e+01 1.96881e-04 DD step 80189999 load imb.: force 19.8% Step Time Lambda 80190000 1603800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05064e+03 1.18217e+04 2.24268e+01 7.12051e+01 -8.87866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40216e+04 -1.49486e+04 -1.22791e+05 3.07839e+04 -9.20070e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 6.32189e+01 2.08933e-04 DD step 80194999 load imb.: force 22.6% Step Time Lambda 80195000 1603900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11219e+03 1.18124e+04 2.18093e+01 7.14209e+01 -8.90393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39484e+04 -1.49660e+04 -1.22936e+05 3.07671e+04 -9.21687e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -7.78850e+01 1.97278e-04 DD step 80199999 load imb.: force 20.2% Step Time Lambda 80200000 1604000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20194e+03 1.19527e+04 1.82044e+01 5.19728e+01 -8.95710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40976e+04 -1.50627e+04 -1.23507e+05 3.08819e+04 -9.26246e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 -1.26010e+00 2.13086e-04 DD step 80204999 load imb.: force 22.0% Step Time Lambda 80205000 1604100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05081e+03 1.18786e+04 1.65390e+01 5.29617e+01 -8.94001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40827e+04 -1.50364e+04 -1.23520e+05 3.06344e+04 -9.28859e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 3.66094e+01 1.99795e-04 DD step 80209999 load imb.: force 21.1% Step Time Lambda 80210000 1604200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95285e+03 1.17196e+04 2.07256e+01 5.88183e+01 -8.97410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39458e+04 -1.48292e+04 -1.23764e+05 3.02689e+04 -9.34951e+04 Temperature Pressure (bar) Constr. rmsd 2.96457e+02 -3.90459e+01 1.91397e-04 DD step 80214999 load imb.: force 21.7% Step Time Lambda 80215000 1604300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92804e+03 1.19960e+04 1.33638e+01 6.83255e+01 -8.91499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38968e+04 -1.49054e+04 -1.22946e+05 3.06330e+04 -9.23135e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 1.47462e+01 2.04258e-04 DD step 80219999 load imb.: force 22.4% Step Time Lambda 80220000 1604400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88080e+03 1.18599e+04 1.97829e+01 4.74252e+01 -8.91747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34863e+04 -1.49253e+04 -1.22778e+05 3.09572e+04 -9.18212e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 1.99013e+01 1.95566e-04 DD step 80224999 load imb.: force 21.3% Step Time Lambda 80225000 1604500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87551e+03 1.19082e+04 1.06792e+01 4.78113e+01 -8.92040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42065e+04 -1.50573e+04 -1.23626e+05 3.06712e+04 -9.29545e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 8.85063e-01 1.99170e-04 DD step 80229999 load imb.: force 20.9% Step Time Lambda 80230000 1604600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96562e+03 1.18887e+04 2.05741e+01 5.64885e+01 -8.94058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46045e+04 -1.50733e+04 -1.24152e+05 3.06525e+04 -9.34997e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 -2.34951e+01 2.03190e-04 DD step 80234999 load imb.: force 21.4% Step Time Lambda 80235000 1604700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11369e+03 1.20696e+04 1.68261e+01 7.98873e+01 -8.92611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.51891e+04 -1.23278e+05 3.02839e+04 -9.29945e+04 Temperature Pressure (bar) Constr. rmsd 2.96604e+02 -7.34469e+01 2.00662e-04 DD step 80239999 load imb.: force 25.5% Step Time Lambda 80240000 1604800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07245e+03 1.18513e+04 1.77533e+01 4.80245e+01 -8.89757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40275e+04 -1.48911e+04 -1.22905e+05 3.00692e+04 -9.28355e+04 Temperature Pressure (bar) Constr. rmsd 2.94501e+02 4.02285e+01 1.92551e-04 DD step 80244999 load imb.: force 25.2% Step Time Lambda 80245000 1604900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06880e+03 1.18246e+04 2.43641e+01 8.84410e+01 -8.92899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39740e+04 -1.51353e+04 -1.23393e+05 3.07345e+04 -9.26585e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -6.61916e+01 1.86990e-04 DD step 80249999 load imb.: force 20.6% Step Time Lambda 80250000 1605000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08695e+03 1.18502e+04 2.55454e+01 5.29372e+01 -8.92395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41257e+04 -1.50717e+04 -1.23421e+05 3.04193e+04 -9.30019e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 3.80431e+01 2.06659e-04 DD step 80254999 load imb.: force 23.3% Step Time Lambda 80255000 1605100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89390e+03 1.17018e+04 1.78440e+01 6.24017e+01 -8.90240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28255e+04 -1.47972e+04 -1.21971e+05 3.09873e+04 -9.09835e+04 Temperature Pressure (bar) Constr. rmsd 3.03493e+02 -1.40305e+01 2.09368e-04 DD step 80259999 load imb.: force 19.9% Step Time Lambda 80260000 1605200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03683e+03 1.21702e+04 3.67807e+01 5.58465e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38184e+04 -1.51169e+04 -1.22802e+05 3.08303e+04 -9.19714e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 -5.00009e+01 1.93183e-04 DD step 80264999 load imb.: force 19.3% Step Time Lambda 80265000 1605300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09856e+03 1.20878e+04 2.54685e+01 7.80318e+01 -8.92190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41482e+04 -1.51996e+04 -1.23277e+05 3.11027e+04 -9.21743e+04 Temperature Pressure (bar) Constr. rmsd 3.04623e+02 -2.98690e+00 2.02890e-04 DD step 80269999 load imb.: force 21.4% Step Time Lambda 80270000 1605400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92826e+03 1.18867e+04 1.33712e+01 5.84033e+01 -8.93051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36237e+04 -1.48854e+04 -1.22928e+05 3.07190e+04 -9.22085e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 1.74084e+00 1.87503e-04 DD step 80274999 load imb.: force 22.9% Step Time Lambda 80275000 1605500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94504e+03 1.20306e+04 1.68985e+01 7.68860e+01 -8.90156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41112e+04 -1.49567e+04 -1.23014e+05 3.08486e+04 -9.21655e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 2.23625e+00 1.96985e-04 DD step 80279999 load imb.: force 24.0% Step Time Lambda 80280000 1605600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06478e+03 1.21425e+04 1.35983e+01 5.04261e+01 -8.96295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40920e+04 -1.50925e+04 -1.23543e+05 3.03898e+04 -9.31529e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 1.17794e+02 1.87450e-04 DD step 80284999 load imb.: force 21.0% Step Time Lambda 80285000 1605700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99371e+03 1.18844e+04 2.15184e+01 7.16393e+01 -8.94406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35061e+04 -1.49052e+04 -1.22881e+05 3.05464e+04 -9.23343e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 4.90419e+00 1.96309e-04 DD step 80289999 load imb.: force 23.6% Step Time Lambda 80290000 1605800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11788e+03 1.20482e+04 1.15588e+01 6.24703e+01 -8.91796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45065e+04 -1.50883e+04 -1.23534e+05 3.09756e+04 -9.25585e+04 Temperature Pressure (bar) Constr. rmsd 3.03379e+02 5.36326e+01 1.97488e-04 DD step 80294999 load imb.: force 24.9% Step Time Lambda 80295000 1605900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.19301e+04 2.34153e+01 5.08380e+01 -8.88386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38793e+04 -1.50461e+04 -1.22754e+05 3.02046e+04 -9.25498e+04 Temperature Pressure (bar) Constr. rmsd 2.95827e+02 8.41319e+01 1.90276e-04 DD step 80299999 load imb.: force 23.2% Step Time Lambda 80300000 1606000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07771e+03 1.17943e+04 1.30382e+01 7.37591e+01 -8.93503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39957e+04 -1.50585e+04 -1.23446e+05 3.03508e+04 -9.30949e+04 Temperature Pressure (bar) Constr. rmsd 2.97260e+02 1.19702e+01 1.97816e-04 DD step 80304999 load imb.: force 22.7% Step Time Lambda 80305000 1606100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87357e+03 1.18919e+04 6.36148e+00 8.12487e+01 -8.98244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35288e+04 -1.49230e+04 -1.23423e+05 3.04875e+04 -9.29357e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 1.07168e+00 1.98016e-04 DD step 80309999 load imb.: force 24.7% Step Time Lambda 80310000 1606200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07131e+03 1.19724e+04 1.19038e+01 5.42912e+01 -8.93138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37450e+04 -1.50762e+04 -1.23025e+05 3.02730e+04 -9.27521e+04 Temperature Pressure (bar) Constr. rmsd 2.96497e+02 8.07432e+01 1.88185e-04 DD step 80314999 load imb.: force 20.5% Step Time Lambda 80315000 1606300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96701e+03 1.18294e+04 2.61689e+01 4.50348e+01 -8.91737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41305e+04 -1.50393e+04 -1.23476e+05 3.04204e+04 -9.30556e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 -2.18514e+01 1.96728e-04 DD step 80319999 load imb.: force 20.1% Step Time Lambda 80320000 1606400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18854e+03 1.17818e+04 2.42175e+01 6.29418e+01 -8.90894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35732e+04 -1.50039e+04 -1.22609e+05 3.02990e+04 -9.23099e+04 Temperature Pressure (bar) Constr. rmsd 2.96752e+02 -6.39201e+01 1.95624e-04 DD step 80324999 load imb.: force 20.5% Step Time Lambda 80325000 1606500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14845e+03 1.19470e+04 1.54976e+01 5.62483e+01 -8.94480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39642e+04 -1.50547e+04 -1.23300e+05 3.04870e+04 -9.28128e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 -2.32055e+01 1.97633e-04 DD step 80329999 load imb.: force 22.5% Step Time Lambda 80330000 1606600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03472e+03 1.18946e+04 1.84509e+01 6.20188e+01 -8.89181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38198e+04 -1.50551e+04 -1.22783e+05 3.09867e+04 -9.17966e+04 Temperature Pressure (bar) Constr. rmsd 3.03487e+02 4.04997e+00 1.98981e-04 DD step 80334999 load imb.: force 21.0% Step Time Lambda 80335000 1606700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10181e+03 1.18102e+04 1.30076e+01 4.99292e+01 -8.96838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36514e+04 -1.49869e+04 -1.23347e+05 3.11813e+04 -9.21659e+04 Temperature Pressure (bar) Constr. rmsd 3.05393e+02 -6.19824e+01 2.07862e-04 DD step 80339999 load imb.: force 22.9% Step Time Lambda 80340000 1606800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00876e+03 1.19387e+04 2.58115e+01 5.58852e+01 -8.97336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39818e+04 -1.50182e+04 -1.23704e+05 3.05789e+04 -9.31256e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 -1.95638e+01 1.89441e-04 DD step 80344999 load imb.: force 27.6% Step Time Lambda 80345000 1606900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04630e+03 1.19145e+04 1.78419e+01 6.82395e+01 -8.89738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43839e+04 -1.50918e+04 -1.23403e+05 3.00947e+04 -9.33079e+04 Temperature Pressure (bar) Constr. rmsd 2.94751e+02 1.56222e+01 1.77180e-04 DD step 80349999 load imb.: force 20.8% Step Time Lambda 80350000 1607000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21792e+03 1.18383e+04 1.38222e+01 5.12811e+01 -8.91207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40913e+04 -1.51488e+04 -1.23240e+05 3.03451e+04 -9.28944e+04 Temperature Pressure (bar) Constr. rmsd 2.97203e+02 4.27705e+01 1.91935e-04 DD step 80354999 load imb.: force 24.8% Step Time Lambda 80355000 1607100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10131e+03 1.18726e+04 1.16519e+01 6.80282e+01 -8.92443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37637e+04 -1.51145e+04 -1.23069e+05 3.03255e+04 -9.27434e+04 Temperature Pressure (bar) Constr. rmsd 2.97012e+02 -3.63978e+01 1.98204e-04 DD step 80359999 load imb.: force 22.7% Step Time Lambda 80360000 1607200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06861e+03 1.19524e+04 2.33750e+01 4.40268e+01 -8.90134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38902e+04 -1.49990e+04 -1.22814e+05 3.03485e+04 -9.24656e+04 Temperature Pressure (bar) Constr. rmsd 2.97236e+02 -1.45049e+01 2.09343e-04 DD step 80364999 load imb.: force 23.8% Step Time Lambda 80365000 1607300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94409e+03 1.17611e+04 1.57346e+01 5.28270e+01 -8.89924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34330e+04 -1.48863e+04 -1.22538e+05 3.07822e+04 -9.17558e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 2.77784e+01 1.93721e-04 DD step 80369999 load imb.: force 21.4% Step Time Lambda 80370000 1607400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03082e+03 1.19072e+04 1.90163e+01 5.69033e+01 -8.94350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43198e+04 -1.51582e+04 -1.23899e+05 3.06372e+04 -9.32619e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 5.56449e+00 2.00593e-04 DD step 80374999 load imb.: force 20.5% Step Time Lambda 80375000 1607500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07009e+03 1.22566e+04 1.76422e+01 7.00800e+01 -8.91569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45304e+04 -1.52487e+04 -1.23522e+05 3.07470e+04 -9.27746e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 6.29192e+00 2.08909e-04 DD step 80379999 load imb.: force 22.2% Step Time Lambda 80380000 1607600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11038e+03 1.20411e+04 2.38003e+01 4.99759e+01 -8.87530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47441e+04 -1.51477e+04 -1.23420e+05 3.06935e+04 -9.27260e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 -4.53069e+01 2.00225e-04 DD step 80384999 load imb.: force 21.7% Step Time Lambda 80385000 1607700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00190e+03 1.16193e+04 1.80586e+01 6.64579e+01 -8.86351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36808e+04 -1.49867e+04 -1.22597e+05 3.00188e+04 -9.25781e+04 Temperature Pressure (bar) Constr. rmsd 2.94007e+02 1.01027e+01 1.86360e-04 DD step 80389999 load imb.: force 21.9% Step Time Lambda 80390000 1607800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11059e+03 1.17375e+04 1.35412e+01 6.10240e+01 -8.87762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38135e+04 -1.50938e+04 -1.22761e+05 3.09929e+04 -9.17678e+04 Temperature Pressure (bar) Constr. rmsd 3.03548e+02 -5.32878e+01 1.93314e-04 DD step 80394999 load imb.: force 22.4% Step Time Lambda 80395000 1607900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91536e+03 1.18949e+04 1.12614e+01 8.07602e+01 -8.90262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44576e+04 -1.51000e+04 -1.23682e+05 3.01576e+04 -9.35240e+04 Temperature Pressure (bar) Constr. rmsd 2.95367e+02 -3.21659e+01 1.84183e-04 DD step 80399999 load imb.: force 22.8% Step Time Lambda 80400000 1608000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01947e+03 1.19136e+04 1.90313e+01 4.15344e+01 -8.91872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37336e+04 -1.49475e+04 -1.22875e+05 3.09951e+04 -9.18795e+04 Temperature Pressure (bar) Constr. rmsd 3.03570e+02 2.20705e+01 1.99025e-04 DD step 80404999 load imb.: force 20.2% Step Time Lambda 80405000 1608100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90911e+03 1.15747e+04 3.83696e+01 4.98750e+01 -8.90491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36896e+04 -1.48199e+04 -1.22986e+05 3.03923e+04 -9.25942e+04 Temperature Pressure (bar) Constr. rmsd 2.97665e+02 1.92880e+01 1.86429e-04 DD step 80409999 load imb.: force 23.5% Step Time Lambda 80410000 1608200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96230e+03 1.18162e+04 2.59944e+01 4.94072e+01 -8.94032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36644e+04 -1.49076e+04 -1.23121e+05 3.06749e+04 -9.24464e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -7.30743e+00 1.98541e-04 DD step 80414999 load imb.: force 25.1% Step Time Lambda 80415000 1608300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04513e+03 1.20432e+04 1.60165e+01 4.50953e+01 -8.91708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.50865e+04 -1.23375e+05 3.03163e+04 -9.30592e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 7.75701e+01 1.97233e-04 DD step 80419999 load imb.: force 21.4% Step Time Lambda 80420000 1608400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15585e+03 1.21219e+04 1.50115e+01 6.50805e+01 -8.98838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43819e+04 -1.51960e+04 -1.24104e+05 3.04607e+04 -9.36431e+04 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 5.92449e+01 1.86005e-04 DD step 80424999 load imb.: force 23.2% Step Time Lambda 80425000 1608500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26242e+03 1.20141e+04 2.83179e+01 4.20098e+01 -8.91521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38005e+04 -1.50901e+04 -1.22696e+05 3.04226e+04 -9.22732e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 -1.44210e+01 1.94967e-04 Writing checkpoint, step 80428025 at Fri Apr 3 10:08:43 2015 DD step 80429999 load imb.: force 20.5% Step Time Lambda 80430000 1608600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14714e+03 1.18977e+04 1.42236e+01 6.73158e+01 -8.89496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42239e+04 -1.50939e+04 -1.23141e+05 3.02334e+04 -9.29076e+04 Temperature Pressure (bar) Constr. rmsd 2.96109e+02 7.08381e+01 1.90454e-04 DD step 80434999 load imb.: force 20.7% Step Time Lambda 80435000 1608700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13408e+03 1.17764e+04 2.40652e+01 7.05012e+01 -8.95552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41347e+04 -1.50374e+04 -1.23722e+05 3.08425e+04 -9.28797e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 5.27746e+01 1.95886e-04 DD step 80439999 load imb.: force 24.1% Step Time Lambda 80440000 1608800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11901e+03 1.20403e+04 2.41926e+01 4.74634e+01 -8.94518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36732e+04 -1.50966e+04 -1.22991e+05 3.04006e+04 -9.25900e+04 Temperature Pressure (bar) Constr. rmsd 2.97747e+02 -9.12322e+01 2.05112e-04 DD step 80444999 load imb.: force 23.7% Step Time Lambda 80445000 1608900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14286e+03 1.18802e+04 2.36477e+01 7.48986e+01 -8.99431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41907e+04 -1.49253e+04 -1.23938e+05 3.00916e+04 -9.38459e+04 Temperature Pressure (bar) Constr. rmsd 2.94721e+02 -2.84147e+01 1.94756e-04 DD step 80449999 load imb.: force 21.7% Step Time Lambda 80450000 1609000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12634e+03 1.18396e+04 5.60386e+00 7.62359e+01 -8.91385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37434e+04 -1.49845e+04 -1.22819e+05 3.00425e+04 -9.27760e+04 Temperature Pressure (bar) Constr. rmsd 2.94240e+02 2.89967e+01 1.98740e-04 DD step 80454999 load imb.: force 22.1% Step Time Lambda 80455000 1609100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06206e+03 1.16497e+04 1.88782e+01 7.79296e+01 -8.97930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37476e+04 -1.48982e+04 -1.23630e+05 3.08119e+04 -9.28183e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 3.65630e+00 2.01592e-04 DD step 80459999 load imb.: force 22.6% Step Time Lambda 80460000 1609200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20549e+03 1.18896e+04 9.65599e+00 6.44381e+01 -8.97712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35465e+04 -1.50493e+04 -1.23198e+05 3.05554e+04 -9.26424e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 -2.01523e+01 1.91868e-04 DD step 80464999 load imb.: force 22.2% Step Time Lambda 80465000 1609300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87740e+03 1.17345e+04 1.94767e+01 4.04262e+01 -8.96891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39037e+04 -1.49066e+04 -1.23828e+05 3.06784e+04 -9.31492e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 -4.76021e+01 1.97814e-04 DD step 80469999 load imb.: force 20.4% Step Time Lambda 80470000 1609400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03098e+03 1.17960e+04 2.21904e+01 7.82725e+01 -8.92439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38419e+04 -1.49658e+04 -1.23124e+05 3.02333e+04 -9.28909e+04 Temperature Pressure (bar) Constr. rmsd 2.96108e+02 -6.12627e+01 1.93852e-04 DD step 80474999 load imb.: force 21.5% Step Time Lambda 80475000 1609500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14370e+03 1.20588e+04 1.31013e+01 5.70795e+01 -8.88197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45099e+04 -1.52538e+04 -1.23311e+05 3.06938e+04 -9.26169e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 -6.57312e+01 2.01678e-04 DD step 80479999 load imb.: force 21.1% Step Time Lambda 80480000 1609600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86526e+03 1.20659e+04 2.28880e+01 5.18906e+01 -8.88400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40107e+04 -1.50211e+04 -1.22866e+05 3.02702e+04 -9.25957e+04 Temperature Pressure (bar) Constr. rmsd 2.96470e+02 -5.55482e+01 1.98823e-04 DD step 80484999 load imb.: force 22.5% Step Time Lambda 80485000 1609700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01538e+03 1.19011e+04 1.79888e+01 7.12384e+01 -8.89902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42431e+04 -1.51310e+04 -1.23358e+05 3.04072e+04 -9.29513e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 -1.22595e+02 1.96290e-04 DD step 80489999 load imb.: force 23.1% Step Time Lambda 80490000 1609800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20243e+03 1.19804e+04 1.28705e+01 7.05328e+01 -8.96790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37459e+04 -1.52712e+04 -1.23430e+05 3.07980e+04 -9.26319e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 9.91675e+01 2.09129e-04 DD step 80494999 load imb.: force 22.2% Step Time Lambda 80495000 1609900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12792e+03 1.20355e+04 7.37735e+00 5.08951e+01 -8.88328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43769e+04 -1.52554e+04 -1.23243e+05 3.11701e+04 -9.20733e+04 Temperature Pressure (bar) Constr. rmsd 3.05284e+02 -4.54415e+00 2.04802e-04 DD step 80499999 load imb.: force 20.4% Step Time Lambda 80500000 1610000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94432e+03 1.19721e+04 1.51975e+01 8.34906e+01 -8.93428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36471e+04 -1.50289e+04 -1.23004e+05 3.04712e+04 -9.25324e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -2.66092e+00 1.88764e-04 DD step 80504999 load imb.: force 20.7% Step Time Lambda 80505000 1610100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88286e+03 1.20043e+04 9.19789e+00 6.56969e+01 -8.90998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39504e+04 -1.50300e+04 -1.23118e+05 3.06806e+04 -9.24375e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 -2.49387e+01 1.96820e-04 DD step 80509999 load imb.: force 19.7% Step Time Lambda 80510000 1610200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99566e+03 1.20728e+04 1.17822e+01 6.70392e+01 -8.88618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40421e+04 -1.50705e+04 -1.22827e+05 3.06316e+04 -9.21956e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -3.45228e+01 1.97202e-04 DD step 80514999 load imb.: force 23.6% Step Time Lambda 80515000 1610300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07899e+03 1.19599e+04 2.10580e+01 5.60947e+01 -8.95190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41567e+04 -1.50484e+04 -1.23608e+05 3.03296e+04 -9.32784e+04 Temperature Pressure (bar) Constr. rmsd 2.97052e+02 1.64164e+01 1.87807e-04 DD step 80519999 load imb.: force 21.1% Step Time Lambda 80520000 1610400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03203e+03 1.20360e+04 9.78773e+00 7.12415e+01 -8.90352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.50249e+04 -1.23278e+05 3.10055e+04 -9.22722e+04 Temperature Pressure (bar) Constr. rmsd 3.03671e+02 4.36232e+00 1.92477e-04 DD step 80524999 load imb.: force 22.7% Step Time Lambda 80525000 1610500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14094e+03 1.21019e+04 2.67211e+01 6.73753e+01 -8.95632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39644e+04 -1.51227e+04 -1.23313e+05 3.06221e+04 -9.26913e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 -3.36642e+01 1.88834e-04 DD step 80529999 load imb.: force 25.5% Step Time Lambda 80530000 1610600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14874e+03 1.19581e+04 2.75437e+01 5.77735e+01 -8.96006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43597e+04 -1.50555e+04 -1.23824e+05 3.08880e+04 -9.29356e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 3.12891e+01 1.88898e-04 DD step 80534999 load imb.: force 27.7% Step Time Lambda 80535000 1610700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94472e+03 1.17862e+04 2.14448e+01 7.68636e+01 -8.87266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40658e+04 -1.49729e+04 -1.22936e+05 3.04274e+04 -9.25088e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 4.20487e+01 1.92876e-04 DD step 80539999 load imb.: force 23.9% Step Time Lambda 80540000 1610800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84201e+03 1.17463e+04 2.07906e+01 5.40189e+01 -8.89379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36119e+04 -1.49037e+04 -1.22790e+05 3.05079e+04 -9.22825e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 3.55601e+01 1.97150e-04 DD step 80544999 load imb.: force 21.7% Step Time Lambda 80545000 1610900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10493e+03 1.20094e+04 1.79851e+01 4.96874e+01 -8.93596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37917e+04 -1.50611e+04 -1.23030e+05 3.12683e+04 -9.17622e+04 Temperature Pressure (bar) Constr. rmsd 3.06245e+02 1.67484e+01 1.97451e-04 DD step 80549999 load imb.: force 20.2% Step Time Lambda 80550000 1611000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18024e+03 1.16323e+04 1.71057e+01 5.66224e+01 -8.94789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41023e+04 -1.50522e+04 -1.23747e+05 3.08173e+04 -9.29298e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 4.66268e+01 2.04569e-04 DD step 80554999 load imb.: force 21.3% Step Time Lambda 80555000 1611100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75528e+03 1.21304e+04 1.54321e+01 4.80388e+01 -8.94438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.51577e+04 -1.24157e+05 3.04998e+04 -9.36569e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 -6.08684e+01 1.88988e-04 DD step 80559999 load imb.: force 19.6% Step Time Lambda 80560000 1611200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26436e+03 1.17235e+04 2.21228e+01 5.74036e+01 -8.97871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36863e+04 -1.49625e+04 -1.23369e+05 3.08187e+04 -9.25498e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 -3.53888e+01 2.07232e-04 DD step 80564999 load imb.: force 23.9% Step Time Lambda 80565000 1611300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04583e+03 1.19717e+04 1.07317e+01 4.10613e+01 -8.94036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45413e+04 -1.51141e+04 -1.23990e+05 3.09969e+04 -9.29928e+04 Temperature Pressure (bar) Constr. rmsd 3.03587e+02 -2.58496e+00 2.09585e-04 DD step 80569999 load imb.: force 23.3% Step Time Lambda 80570000 1611400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93993e+03 1.19679e+04 2.82114e+01 3.89692e+01 -8.89838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39556e+04 -1.49670e+04 -1.22931e+05 3.08775e+04 -9.20540e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 4.62872e+00 2.07046e-04 DD step 80574999 load imb.: force 21.3% Step Time Lambda 80575000 1611500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02905e+03 1.18557e+04 2.92546e+01 7.61577e+01 -8.87024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41707e+04 -1.49407e+04 -1.22824e+05 3.06287e+04 -9.21949e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 1.28803e+02 1.93693e-04 DD step 80579999 load imb.: force 23.1% Step Time Lambda 80580000 1611600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05066e+03 1.19766e+04 1.01272e+01 4.73912e+01 -8.92139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37942e+04 -1.50820e+04 -1.23005e+05 3.05565e+04 -9.24488e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 -2.82345e+01 2.08218e-04 DD step 80584999 load imb.: force 21.7% Step Time Lambda 80585000 1611700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06793e+03 1.21142e+04 1.43703e+01 8.39625e+01 -8.91265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45343e+04 -1.51097e+04 -1.23490e+05 3.07407e+04 -9.27493e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 8.49855e+01 2.01240e-04 DD step 80589999 load imb.: force 21.3% Step Time Lambda 80590000 1611800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06782e+03 1.18676e+04 2.38237e+01 5.38490e+01 -8.90697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43838e+04 -1.51168e+04 -1.23557e+05 3.04008e+04 -9.31564e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 6.34453e+01 1.86770e-04 DD step 80594999 load imb.: force 20.7% Step Time Lambda 80595000 1611900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97715e+03 1.19308e+04 1.83783e+01 6.05312e+01 -8.93097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41934e+04 -1.51019e+04 -1.23618e+05 3.07038e+04 -9.29143e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 5.79811e+01 1.98226e-04 DD step 80599999 load imb.: force 23.8% Step Time Lambda 80600000 1612000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12551e+03 1.19345e+04 2.06788e+01 5.37156e+01 -8.90636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.51492e+04 -1.23361e+05 3.07733e+04 -9.25878e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 2.69523e+01 1.94367e-04 DD step 80604999 load imb.: force 21.8% Step Time Lambda 80605000 1612100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15658e+03 1.19737e+04 1.51114e+01 4.58024e+01 -8.90138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37993e+04 -1.49427e+04 -1.22565e+05 3.04905e+04 -9.20742e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 7.19050e+01 1.93658e-04 DD step 80609999 load imb.: force 21.3% Step Time Lambda 80610000 1612200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13934e+03 1.18355e+04 1.40991e+01 3.77741e+01 -8.88846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39631e+04 -1.50317e+04 -1.22853e+05 3.04223e+04 -9.24305e+04 Temperature Pressure (bar) Constr. rmsd 2.97959e+02 4.45472e+01 1.99683e-04 DD step 80614999 load imb.: force 23.8% Step Time Lambda 80615000 1612300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00877e+03 1.17905e+04 1.84410e+01 7.06649e+01 -8.91578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33836e+04 -1.49022e+04 -1.22555e+05 3.11849e+04 -9.13703e+04 Temperature Pressure (bar) Constr. rmsd 3.05428e+02 1.83513e+00 1.99979e-04 DD step 80619999 load imb.: force 22.8% Step Time Lambda 80620000 1612400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02751e+03 1.19238e+04 6.80369e+00 5.12409e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36424e+04 -1.49218e+04 -1.22842e+05 3.01545e+04 -9.26876e+04 Temperature Pressure (bar) Constr. rmsd 2.95336e+02 3.90784e+01 1.85733e-04 DD step 80624999 load imb.: force 24.7% Step Time Lambda 80625000 1612500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05239e+03 1.21087e+04 1.04416e+01 3.75169e+01 -8.86951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49041e+04 -1.51722e+04 -1.23562e+05 3.12243e+04 -9.23381e+04 Temperature Pressure (bar) Constr. rmsd 3.05814e+02 3.15849e+01 2.03988e-04 DD step 80629999 load imb.: force 22.8% Step Time Lambda 80630000 1612600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88648e+03 1.19334e+04 1.49654e+01 5.33274e+01 -8.93637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42234e+04 -1.49481e+04 -1.23647e+05 3.09065e+04 -9.27405e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 4.21832e+01 2.06833e-04 DD step 80634999 load imb.: force 28.9% Step Time Lambda 80635000 1612700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05885e+03 1.18064e+04 8.61465e+00 6.16752e+01 -8.93789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32556e+04 -1.48243e+04 -1.22523e+05 3.07052e+04 -9.18180e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -7.16416e+01 1.98523e-04 DD step 80639999 load imb.: force 22.5% Step Time Lambda 80640000 1612800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91806e+03 1.17530e+04 2.80054e+01 7.51015e+01 -8.95304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32774e+04 -1.48100e+04 -1.22844e+05 2.99180e+04 -9.29256e+04 Temperature Pressure (bar) Constr. rmsd 2.93020e+02 -2.83755e+01 1.89456e-04 DD step 80644999 load imb.: force 21.7% Step Time Lambda 80645000 1612900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04217e+03 1.19017e+04 1.01652e+01 4.61519e+01 -8.91643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47336e+04 -1.51285e+04 -1.24026e+05 3.09033e+04 -9.31230e+04 Temperature Pressure (bar) Constr. rmsd 3.02670e+02 1.81685e+01 2.09059e-04 DD step 80649999 load imb.: force 20.7% Step Time Lambda 80650000 1613000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99911e+03 1.19019e+04 2.20734e+01 6.36836e+01 -8.88818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47201e+04 -1.50875e+04 -1.23703e+05 3.07593e+04 -9.29433e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 3.93932e+01 1.97858e-04 DD step 80654999 load imb.: force 21.9% Step Time Lambda 80655000 1613100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16499e+03 1.19097e+04 2.01012e+01 5.86488e+01 -8.91135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49625e+04 -1.52448e+04 -1.24167e+05 3.05634e+04 -9.36039e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 4.85664e+01 1.97784e-04 DD step 80659999 load imb.: force 22.0% Step Time Lambda 80660000 1613200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22984e+03 1.18216e+04 1.07375e+01 6.10509e+01 -8.95768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34896e+04 -1.50799e+04 -1.23023e+05 3.06611e+04 -9.23620e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -6.25572e+01 2.04051e-04 DD step 80664999 load imb.: force 21.3% Step Time Lambda 80665000 1613300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97254e+03 1.17476e+04 2.20233e+01 4.65754e+01 -8.98286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37055e+04 -1.48790e+04 -1.23624e+05 3.02749e+04 -9.33494e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 5.63898e+01 1.95067e-04 DD step 80669999 load imb.: force 20.0% Step Time Lambda 80670000 1613400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09290e+03 1.19273e+04 1.15171e+01 4.15016e+01 -8.93114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42218e+04 -1.51652e+04 -1.23625e+05 3.06189e+04 -9.30062e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -5.29409e+01 1.95476e-04 DD step 80674999 load imb.: force 20.8% Step Time Lambda 80675000 1613500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07403e+03 1.21359e+04 1.33349e+01 5.23847e+01 -8.99277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42158e+04 -1.50618e+04 -1.23930e+05 3.07960e+04 -9.31337e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 -3.60071e+01 2.06779e-04 DD step 80679999 load imb.: force 21.3% Step Time Lambda 80680000 1613600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10701e+03 1.19336e+04 1.55913e+01 3.80203e+01 -8.97566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36292e+04 -1.50753e+04 -1.23367e+05 3.09956e+04 -9.23712e+04 Temperature Pressure (bar) Constr. rmsd 3.03574e+02 8.23780e+01 2.05488e-04 DD step 80684999 load imb.: force 24.7% Step Time Lambda 80685000 1613700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24244e+03 1.19065e+04 1.70041e+01 7.41225e+01 -8.90712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44328e+04 -1.52482e+04 -1.23512e+05 3.09431e+04 -9.25689e+04 Temperature Pressure (bar) Constr. rmsd 3.03060e+02 7.58633e+00 1.98563e-04 DD step 80689999 load imb.: force 22.3% Step Time Lambda 80690000 1613800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02377e+03 1.19498e+04 2.30652e+01 5.82310e+01 -8.91562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35566e+04 -1.49050e+04 -1.22563e+05 3.04282e+04 -9.21347e+04 Temperature Pressure (bar) Constr. rmsd 2.98018e+02 -3.55896e+01 1.87501e-04 DD step 80694999 load imb.: force 23.2% Step Time Lambda 80695000 1613900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91896e+03 1.20117e+04 3.83384e+01 7.59799e+01 -8.89569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49179e+04 -1.49480e+04 -1.23778e+05 3.02117e+04 -9.35660e+04 Temperature Pressure (bar) Constr. rmsd 2.95897e+02 9.92042e+01 1.99254e-04 DD step 80699999 load imb.: force 22.4% Step Time Lambda 80700000 1614000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03847e+03 1.19866e+04 3.06188e+01 7.37855e+01 -8.88839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39714e+04 -1.50423e+04 -1.22768e+05 3.06516e+04 -9.21166e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 -4.96183e+01 1.98601e-04 DD step 80704999 load imb.: force 22.5% Step Time Lambda 80705000 1614100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13387e+03 1.21106e+04 1.89755e+01 4.82717e+01 -8.94230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35134e+04 -1.51468e+04 -1.22772e+05 3.04268e+04 -9.23447e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 -8.51823e+01 1.91981e-04 DD step 80709999 load imb.: force 23.5% Step Time Lambda 80710000 1614200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99289e+03 1.17848e+04 1.47740e+01 6.29466e+01 -8.94359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37747e+04 -1.49480e+04 -1.23303e+05 3.07235e+04 -9.25797e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 3.31196e+01 2.06295e-04 DD step 80714999 load imb.: force 23.1% Step Time Lambda 80715000 1614300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17918e+03 1.21819e+04 2.25587e+01 5.36730e+01 -8.88152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44120e+04 -1.52227e+04 -1.23013e+05 3.02688e+04 -9.27438e+04 Temperature Pressure (bar) Constr. rmsd 2.96456e+02 4.53733e+01 1.90791e-04 DD step 80719999 load imb.: force 21.1% Step Time Lambda 80720000 1614400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10545e+03 1.19567e+04 1.35317e+01 4.42787e+01 -8.90834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37253e+04 -1.50284e+04 -1.22717e+05 3.09537e+04 -9.17634e+04 Temperature Pressure (bar) Constr. rmsd 3.03164e+02 -1.69629e+00 1.98375e-04 DD step 80724999 load imb.: force 25.3% Step Time Lambda 80725000 1614500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02550e+03 1.19388e+04 1.81535e+01 7.14768e+01 -8.87315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41650e+04 -1.50255e+04 -1.22868e+05 3.11534e+04 -9.17145e+04 Temperature Pressure (bar) Constr. rmsd 3.05120e+02 -7.68948e+01 2.02920e-04 DD step 80729999 load imb.: force 25.5% Step Time Lambda 80730000 1614600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07428e+03 1.20638e+04 1.39098e+01 4.72386e+01 -8.90751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42225e+04 -1.51629e+04 -1.23261e+05 3.04732e+04 -9.27881e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -4.46958e+01 2.10735e-04 DD step 80734999 load imb.: force 21.1% Step Time Lambda 80735000 1614700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12822e+03 1.20608e+04 1.36021e+01 6.73354e+01 -8.94754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42088e+04 -1.51239e+04 -1.23538e+05 3.08320e+04 -9.27062e+04 Temperature Pressure (bar) Constr. rmsd 3.01972e+02 -4.22154e+01 2.13241e-04 DD step 80739999 load imb.: force 21.0% Step Time Lambda 80740000 1614800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10406e+03 1.18175e+04 1.35497e+01 5.80390e+01 -8.92484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38496e+04 -1.49969e+04 -1.23102e+05 3.11302e+04 -9.19717e+04 Temperature Pressure (bar) Constr. rmsd 3.04892e+02 4.67281e+01 2.01759e-04 DD step 80744999 load imb.: force 21.9% Step Time Lambda 80745000 1614900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03881e+03 1.23762e+04 2.20355e+01 6.79011e+01 -8.92595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.53156e+04 -1.23162e+05 3.03171e+04 -9.28449e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 -5.97077e+01 2.08474e-04 DD step 80749999 load imb.: force 23.9% Step Time Lambda 80750000 1615000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05872e+03 1.18162e+04 1.66502e+01 6.67995e+01 -8.94004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38100e+04 -1.50311e+04 -1.23283e+05 3.07895e+04 -9.24936e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 5.38089e+01 1.94944e-04 DD step 80754999 load imb.: force 21.8% Step Time Lambda 80755000 1615100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09549e+03 1.18913e+04 1.02033e+01 6.81175e+01 -8.96836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41863e+04 -1.51033e+04 -1.23908e+05 3.11084e+04 -9.27997e+04 Temperature Pressure (bar) Constr. rmsd 3.04680e+02 8.15503e+01 2.13502e-04 DD step 80759999 load imb.: force 19.5% Step Time Lambda 80760000 1615200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05833e+03 1.18727e+04 9.89389e+00 5.30145e+01 -8.96249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38307e+04 -1.48823e+04 -1.23344e+05 3.09587e+04 -9.23852e+04 Temperature Pressure (bar) Constr. rmsd 3.03213e+02 4.40113e+01 2.01974e-04 DD step 80764999 load imb.: force 20.2% Step Time Lambda 80765000 1615300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13449e+03 1.18607e+04 1.68790e+01 7.31404e+01 -8.95410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39495e+04 -1.48913e+04 -1.23297e+05 3.05745e+04 -9.27221e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 3.30093e+01 2.08392e-04 DD step 80769999 load imb.: force 26.2% Step Time Lambda 80770000 1615400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90937e+03 1.19416e+04 2.63595e+01 6.30616e+01 -8.91100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37160e+04 -1.50029e+04 -1.22888e+05 3.09359e+04 -9.19525e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 -5.11430e+01 2.08623e-04 DD step 80774999 load imb.: force 20.6% Step Time Lambda 80775000 1615500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94464e+03 1.17021e+04 1.34542e+01 4.81109e+01 -8.92953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35297e+04 -1.48471e+04 -1.22964e+05 3.03058e+04 -9.26580e+04 Temperature Pressure (bar) Constr. rmsd 2.96819e+02 7.18372e+01 1.84961e-04 DD step 80779999 load imb.: force 20.7% Step Time Lambda 80780000 1615600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90826e+03 1.17573e+04 1.26923e+01 6.47084e+01 -8.92714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35343e+04 -1.48719e+04 -1.22935e+05 3.03868e+04 -9.25480e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -2.89495e+01 1.91724e-04 DD step 80784999 load imb.: force 24.9% Step Time Lambda 80785000 1615700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02234e+03 1.19272e+04 2.18850e+01 4.52484e+01 -8.91817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37796e+04 -1.51234e+04 -1.23068e+05 3.10554e+04 -9.20126e+04 Temperature Pressure (bar) Constr. rmsd 3.04160e+02 2.49646e+01 1.97166e-04 DD step 80789999 load imb.: force 20.7% Step Time Lambda 80790000 1615800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96182e+03 1.18112e+04 1.39774e+01 6.01288e+01 -8.88237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35799e+04 -1.49370e+04 -1.22494e+05 3.04760e+04 -9.20176e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -8.90805e+00 1.84360e-04 DD step 80794999 load imb.: force 23.5% Step Time Lambda 80795000 1615900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09410e+03 1.21164e+04 1.39352e+01 5.56671e+01 -8.92315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39409e+04 -1.50696e+04 -1.22962e+05 3.06087e+04 -9.23532e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -1.27033e+02 1.94868e-04 DD step 80799999 load imb.: force 21.4% Step Time Lambda 80800000 1616000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18245e+03 1.19317e+04 1.01300e+01 5.07376e+01 -8.97036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38694e+04 -1.50275e+04 -1.23426e+05 3.06189e+04 -9.28066e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -1.04398e+01 1.92618e-04 DD step 80804999 load imb.: force 21.8% Step Time Lambda 80805000 1616100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13506e+03 1.19664e+04 2.53465e+01 5.32780e+01 -8.88912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47661e+04 -1.51012e+04 -1.23578e+05 3.05882e+04 -9.29903e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 8.16403e+01 1.93625e-04 DD step 80809999 load imb.: force 21.0% Step Time Lambda 80810000 1616200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06259e+03 1.16518e+04 3.02926e+01 4.36843e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33646e+04 -1.48381e+04 -1.22796e+05 3.05515e+04 -9.22449e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 -6.15982e+01 1.90717e-04 DD step 80814999 load imb.: force 22.1% Step Time Lambda 80815000 1616300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81037e+03 1.18190e+04 1.82115e+01 4.67068e+01 -8.92720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39682e+04 -1.49358e+04 -1.23482e+05 3.05082e+04 -9.29735e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 -9.23444e+01 1.96599e-04 DD step 80819999 load imb.: force 21.2% Step Time Lambda 80820000 1616400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14872e+03 1.20079e+04 1.33288e+01 5.76546e+01 -8.95408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40797e+04 -1.51187e+04 -1.23512e+05 3.08265e+04 -9.26852e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 1.38196e+01 2.01473e-04 DD step 80824999 load imb.: force 22.1% Step Time Lambda 80825000 1616500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88324e+03 1.20859e+04 1.19837e+01 6.27884e+01 -8.88248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44526e+04 -1.52076e+04 -1.23441e+05 3.04135e+04 -9.30276e+04 Temperature Pressure (bar) Constr. rmsd 2.97873e+02 1.19811e+00 1.88053e-04 DD step 80829999 load imb.: force 20.4% Step Time Lambda 80830000 1616600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16794e+03 1.19836e+04 1.58129e+01 5.81304e+01 -8.91476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.50407e+04 -1.23034e+05 3.09954e+04 -9.20383e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 1.07152e+02 2.01239e-04 DD step 80834999 load imb.: force 22.7% Step Time Lambda 80835000 1616700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02970e+03 1.19500e+04 1.83322e+01 7.54576e+01 -8.92612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39376e+04 -1.50423e+04 -1.23168e+05 3.06332e+04 -9.25344e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 3.66802e+00 1.93262e-04 DD step 80839999 load imb.: force 21.3% Step Time Lambda 80840000 1616800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15584e+03 1.19157e+04 1.69128e+01 6.61611e+01 -9.00556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37267e+04 -1.51134e+04 -1.23741e+05 3.09367e+04 -9.28044e+04 Temperature Pressure (bar) Constr. rmsd 3.02998e+02 -2.74872e+01 2.02312e-04 DD step 80844999 load imb.: force 22.8% Step Time Lambda 80845000 1616900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22726e+03 1.17874e+04 1.34247e+01 5.81439e+01 -8.95056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38642e+04 -1.49203e+04 -1.23204e+05 3.06129e+04 -9.25910e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -5.48826e+01 1.96024e-04 DD step 80849999 load imb.: force 22.8% Step Time Lambda 80850000 1617000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81424e+03 1.19866e+04 2.38918e+01 6.57392e+01 -8.95526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37670e+04 -1.49464e+04 -1.23375e+05 3.04086e+04 -9.29669e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 2.30522e+00 1.94268e-04 DD step 80854999 load imb.: force 19.2% Step Time Lambda 80855000 1617100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31093e+03 1.20419e+04 1.43208e+01 8.41161e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.50934e+04 -1.22891e+05 3.10551e+04 -9.18360e+04 Temperature Pressure (bar) Constr. rmsd 3.04157e+02 -3.50582e+01 1.93110e-04 DD step 80859999 load imb.: force 21.2% Step Time Lambda 80860000 1617200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92499e+03 1.19085e+04 1.67367e+01 6.40490e+01 -8.90911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42930e+04 -1.50600e+04 -1.23530e+05 3.11082e+04 -9.24215e+04 Temperature Pressure (bar) Constr. rmsd 3.04677e+02 3.26368e+01 2.00804e-04 DD step 80864999 load imb.: force 26.4% Step Time Lambda 80865000 1617300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06271e+03 1.18543e+04 9.73771e+00 7.21315e+01 -8.98271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41930e+04 -1.50264e+04 -1.24048e+05 3.06437e+04 -9.34040e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 -3.76599e+01 2.00290e-04 DD step 80869999 load imb.: force 20.4% Step Time Lambda 80870000 1617400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16749e+03 1.19342e+04 1.79296e+01 5.55353e+01 -8.92520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42598e+04 -1.52052e+04 -1.23542e+05 3.05773e+04 -9.29645e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 5.15707e+01 1.96964e-04 DD step 80874999 load imb.: force 23.4% Step Time Lambda 80875000 1617500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92106e+03 1.19713e+04 1.08219e+01 6.25144e+01 -8.95440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44232e+04 -1.49228e+04 -1.23924e+05 3.05368e+04 -9.33876e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 1.23833e+01 2.10030e-04 DD step 80879999 load imb.: force 26.3% Step Time Lambda 80880000 1617600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07447e+03 1.18710e+04 1.94557e+01 5.21716e+01 -8.96601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29546e+04 -1.48544e+04 -1.22452e+05 3.08812e+04 -9.15709e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -1.89593e+00 1.87181e-04 DD step 80884999 load imb.: force 24.1% Step Time Lambda 80885000 1617700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16631e+03 1.21528e+04 1.33147e+01 8.21892e+01 -8.90292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43770e+04 -1.52031e+04 -1.23195e+05 3.01332e+04 -9.30616e+04 Temperature Pressure (bar) Constr. rmsd 2.95128e+02 -5.08338e+01 1.91509e-04 Writing checkpoint, step 80885430 at Fri Apr 3 10:23:43 2015 DD step 80889999 load imb.: force 22.3% Step Time Lambda 80890000 1617800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15532e+03 1.18806e+04 2.38270e+01 5.93099e+01 -8.90447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40003e+04 -1.49790e+04 -1.22905e+05 3.04986e+04 -9.24064e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 9.39600e+01 1.98018e-04 DD step 80894999 load imb.: force 23.0% Step Time Lambda 80895000 1617900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01867e+03 1.20748e+04 1.50354e+01 7.26966e+01 -8.90484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48986e+04 -1.51000e+04 -1.23866e+05 3.04758e+04 -9.33900e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 8.07118e+01 2.05096e-04 DD step 80899999 load imb.: force 21.7% Step Time Lambda 80900000 1618000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99970e+03 1.19510e+04 2.15721e+01 6.53541e+01 -8.91480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38060e+04 -1.49863e+04 -1.22903e+05 3.05092e+04 -9.23935e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 -5.42532e+01 2.00630e-04 DD step 80904999 load imb.: force 22.3% Step Time Lambda 80905000 1618100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09716e+03 1.16434e+04 1.15014e+01 6.05396e+01 -8.90961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33981e+04 -1.48125e+04 -1.22494e+05 3.07272e+04 -9.17670e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 5.77263e+00 2.01665e-04 DD step 80909999 load imb.: force 21.8% Step Time Lambda 80910000 1618200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04903e+03 1.20162e+04 1.34067e+01 5.68526e+01 -8.97702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37197e+04 -1.51121e+04 -1.23466e+05 3.08622e+04 -9.26042e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 1.14504e+01 1.98740e-04 DD step 80914999 load imb.: force 22.3% Step Time Lambda 80915000 1618300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00652e+03 1.19953e+04 1.72226e+01 5.22085e+01 -8.93011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40497e+04 -1.51590e+04 -1.23439e+05 3.08969e+04 -9.25416e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 -1.09818e+00 2.08731e-04 DD step 80919999 load imb.: force 20.8% Step Time Lambda 80920000 1618400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20380e+03 1.19380e+04 2.60078e+01 6.63724e+01 -8.90763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37752e+04 -1.50222e+04 -1.22640e+05 3.11424e+04 -9.14972e+04 Temperature Pressure (bar) Constr. rmsd 3.05012e+02 3.13479e-02 2.01562e-04 DD step 80924999 load imb.: force 22.9% Step Time Lambda 80925000 1618500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96115e+03 1.21098e+04 1.59241e+01 6.66457e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40896e+04 -1.51014e+04 -1.23269e+05 3.04774e+04 -9.27920e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 3.04603e+01 1.95019e-04 DD step 80929999 load imb.: force 24.2% Step Time Lambda 80930000 1618600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18562e+03 1.19052e+04 1.02206e+01 5.15567e+01 -8.94467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43825e+04 -1.50967e+04 -1.23773e+05 3.11313e+04 -9.26420e+04 Temperature Pressure (bar) Constr. rmsd 3.04903e+02 -1.31357e+01 1.95801e-04 DD step 80934999 load imb.: force 21.9% Step Time Lambda 80935000 1618700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20228e+03 1.18021e+04 1.42272e+01 7.29196e+01 -9.01271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38201e+04 -1.48929e+04 -1.23749e+05 3.04193e+04 -9.33292e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 8.08379e+00 1.91218e-04 DD step 80939999 load imb.: force 23.1% Step Time Lambda 80940000 1618800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10457e+03 1.19135e+04 1.65196e+01 4.29551e+01 -8.90279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41685e+04 -1.51615e+04 -1.23280e+05 3.06027e+04 -9.26776e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 4.99887e+01 1.91902e-04 DD step 80944999 load imb.: force 20.8% Step Time Lambda 80945000 1618900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95888e+03 1.16178e+04 1.92659e+01 7.39521e+01 -8.92149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39440e+04 -1.48999e+04 -1.23389e+05 3.06714e+04 -9.27176e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 3.04075e+01 1.94654e-04 DD step 80949999 load imb.: force 19.7% Step Time Lambda 80950000 1619000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90311e+03 1.17665e+04 1.77294e+01 7.98385e+01 -8.90623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39097e+04 -1.50023e+04 -1.23207e+05 3.08414e+04 -9.23658e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 9.51847e+01 1.98186e-04 DD step 80954999 load imb.: force 21.5% Step Time Lambda 80955000 1619100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13015e+03 1.18253e+04 1.89678e+01 6.28060e+01 -8.94928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32140e+04 -1.49705e+04 -1.22640e+05 3.05798e+04 -9.20603e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 9.94132e+00 1.94031e-04 DD step 80959999 load imb.: force 23.5% Step Time Lambda 80960000 1619200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97781e+03 1.18451e+04 2.62180e+01 5.51962e+01 -8.93804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37621e+04 -1.50123e+04 -1.23250e+05 3.11019e+04 -9.21485e+04 Temperature Pressure (bar) Constr. rmsd 3.04616e+02 -1.10346e+02 1.94457e-04 DD step 80964999 load imb.: force 21.1% Step Time Lambda 80965000 1619300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06433e+03 1.19756e+04 1.32531e+01 4.72156e+01 -8.93528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40290e+04 -1.51961e+04 -1.23478e+05 3.06113e+04 -9.28663e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 1.64519e+01 1.92725e-04 DD step 80969999 load imb.: force 25.4% Step Time Lambda 80970000 1619400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05934e+03 1.18741e+04 1.42628e+01 5.32661e+01 -8.90090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39574e+04 -1.51450e+04 -1.23110e+05 3.02170e+04 -9.28934e+04 Temperature Pressure (bar) Constr. rmsd 2.95948e+02 -7.23424e+01 1.91541e-04 DD step 80974999 load imb.: force 22.9% Step Time Lambda 80975000 1619500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20694e+03 1.19506e+04 1.52615e+01 7.80844e+01 -8.89905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.51928e+04 -1.23289e+05 3.08619e+04 -9.24268e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 7.82459e+01 1.86079e-04 DD step 80979999 load imb.: force 22.8% Step Time Lambda 80980000 1619600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07172e+03 1.18974e+04 1.89700e+01 4.09552e+01 -8.95503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42615e+04 -1.51277e+04 -1.23910e+05 3.07227e+04 -9.31878e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -9.47666e+01 2.06780e-04 DD step 80984999 load imb.: force 23.2% Step Time Lambda 80985000 1619700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95857e+03 1.18380e+04 2.30676e+01 6.34704e+01 -8.97930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37177e+04 -1.48748e+04 -1.23502e+05 3.05406e+04 -9.29618e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 7.52047e+01 1.95622e-04 DD step 80989999 load imb.: force 19.8% Step Time Lambda 80990000 1619800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92532e+03 1.20399e+04 1.36365e+01 5.65739e+01 -8.95684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36732e+04 -1.50449e+04 -1.23251e+05 3.08871e+04 -9.23638e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 -4.86388e+01 1.97160e-04 DD step 80994999 load imb.: force 20.8% Step Time Lambda 80995000 1619900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08197e+03 1.18459e+04 1.19830e+01 6.84100e+01 -8.91772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40413e+04 -1.52145e+04 -1.23425e+05 3.12520e+04 -9.21727e+04 Temperature Pressure (bar) Constr. rmsd 3.06086e+02 1.26709e+01 1.98863e-04 DD step 80999999 load imb.: force 19.5% Step Time Lambda 81000000 1620000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13061e+03 1.17318e+04 1.91832e+01 5.35310e+01 -8.87046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42258e+04 -1.50732e+04 -1.23068e+05 3.07833e+04 -9.22851e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 1.02956e+02 1.87677e-04 DD step 81004999 load imb.: force 20.2% Step Time Lambda 81005000 1620100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15548e+03 1.19071e+04 1.23182e+01 4.86142e+01 -8.88744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.51300e+04 -1.23127e+05 3.08814e+04 -9.22457e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 2.23859e+00 1.90778e-04 DD step 81009999 load imb.: force 22.1% Step Time Lambda 81010000 1620200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05272e+03 1.17829e+04 2.49521e+01 7.29895e+01 -8.90592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33438e+04 -1.49270e+04 -1.22397e+05 3.07585e+04 -9.16382e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 -1.55096e+02 1.88012e-04 DD step 81014999 load imb.: force 23.1% Step Time Lambda 81015000 1620300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97216e+03 1.19085e+04 1.76365e+01 8.58267e+01 -8.91700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40357e+04 -1.51204e+04 -1.23342e+05 3.07659e+04 -9.25761e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 -7.85307e+01 1.89544e-04 DD step 81019999 load imb.: force 21.7% Step Time Lambda 81020000 1620400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05159e+03 1.17936e+04 1.67439e+01 5.63721e+01 -8.96619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34178e+04 -1.48738e+04 -1.23035e+05 3.05859e+04 -9.24494e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -2.32735e+01 1.88662e-04 DD step 81024999 load imb.: force 21.1% Step Time Lambda 81025000 1620500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89817e+03 1.17554e+04 1.74769e+01 6.53112e+01 -8.93260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39465e+04 -1.48195e+04 -1.23356e+05 3.06067e+04 -9.27489e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 -2.35800e+01 1.97033e-04 DD step 81029999 load imb.: force 21.5% Step Time Lambda 81030000 1620600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96150e+03 1.17730e+04 2.32757e+01 3.86193e+01 -8.88044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36519e+04 -1.49507e+04 -1.22611e+05 3.06857e+04 -9.19249e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 6.63643e+01 2.00553e-04 DD step 81034999 load imb.: force 23.2% Step Time Lambda 81035000 1620700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04061e+03 1.18718e+04 2.56428e+01 4.55753e+01 -8.91474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41130e+04 -1.50131e+04 -1.23290e+05 3.09553e+04 -9.23345e+04 Temperature Pressure (bar) Constr. rmsd 3.03180e+02 1.28601e+01 2.01896e-04 DD step 81039999 load imb.: force 22.9% Step Time Lambda 81040000 1620800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01391e+03 1.21459e+04 2.32517e+01 6.71505e+01 -8.90230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45769e+04 -1.52663e+04 -1.23616e+05 3.04750e+04 -9.31410e+04 Temperature Pressure (bar) Constr. rmsd 2.98476e+02 1.00262e+02 1.97217e-04 DD step 81044999 load imb.: force 21.7% Step Time Lambda 81045000 1620900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88937e+03 1.17126e+04 1.80452e+01 5.96668e+01 -8.91528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36441e+04 -1.49422e+04 -1.23059e+05 3.09271e+04 -9.21324e+04 Temperature Pressure (bar) Constr. rmsd 3.02903e+02 -4.53842e+01 1.95699e-04 DD step 81049999 load imb.: force 21.5% Step Time Lambda 81050000 1621000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14015e+03 1.19990e+04 1.66023e+01 5.34770e+01 -8.93770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38838e+04 -1.51275e+04 -1.23179e+05 3.03686e+04 -9.28105e+04 Temperature Pressure (bar) Constr. rmsd 2.97434e+02 -6.61189e+01 2.00900e-04 DD step 81054999 load imb.: force 22.0% Step Time Lambda 81055000 1621100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26526e+03 1.20373e+04 1.93636e+01 5.53195e+01 -8.91118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47636e+04 -1.52030e+04 -1.23701e+05 3.07964e+04 -9.29047e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 -4.55859e+01 1.96135e-04 DD step 81059999 load imb.: force 21.9% Step Time Lambda 81060000 1621200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96154e+03 1.18316e+04 1.65250e+01 4.85864e+01 -8.92139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40076e+04 -1.49867e+04 -1.23350e+05 3.04573e+04 -9.28927e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 -8.81414e+00 1.93505e-04 DD step 81064999 load imb.: force 20.7% Step Time Lambda 81065000 1621300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11269e+03 1.17766e+04 1.14528e+01 4.92050e+01 -8.87357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40744e+04 -1.51836e+04 -1.23044e+05 3.06845e+04 -9.23591e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 -2.62705e+01 2.01824e-04 DD step 81069999 load imb.: force 24.8% Step Time Lambda 81070000 1621400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06590e+03 1.19176e+04 1.34714e+01 7.03217e+01 -8.94605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41521e+04 -1.48850e+04 -1.23430e+05 3.05692e+04 -9.28612e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 3.24065e+01 2.09898e-04 DD step 81074999 load imb.: force 20.8% Step Time Lambda 81075000 1621500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22930e+03 1.18264e+04 7.44838e+00 7.24416e+01 -8.88682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41699e+04 -1.51030e+04 -1.23006e+05 3.03422e+04 -9.26633e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 1.18243e+00 1.94713e-04 DD step 81079999 load imb.: force 25.9% Step Time Lambda 81080000 1621600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04978e+03 1.19331e+04 1.04861e+01 7.51854e+01 -8.92817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40098e+04 -1.49857e+04 -1.23209e+05 3.07759e+04 -9.24327e+04 Temperature Pressure (bar) Constr. rmsd 3.01423e+02 3.47255e+01 1.92795e-04 DD step 81084999 load imb.: force 24.4% Step Time Lambda 81085000 1621700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24688e+03 1.17445e+04 1.10439e+01 5.50865e+01 -8.98242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35296e+04 -1.50655e+04 -1.23362e+05 3.05054e+04 -9.28564e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 -6.75523e+01 1.96212e-04 DD step 81089999 load imb.: force 19.4% Step Time Lambda 81090000 1621800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06510e+03 1.22132e+04 3.02082e+01 6.72358e+01 -8.90680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43988e+04 -1.52106e+04 -1.23302e+05 3.06449e+04 -9.26567e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 3.46076e+01 2.03469e-04 DD step 81094999 load imb.: force 22.4% Step Time Lambda 81095000 1621900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00505e+03 1.20295e+04 2.05473e+01 7.28094e+01 -8.93358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42440e+04 -1.50302e+04 -1.23482e+05 3.03653e+04 -9.31168e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 -2.83157e+01 1.91725e-04 DD step 81099999 load imb.: force 21.1% Step Time Lambda 81100000 1622000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22495e+03 1.21219e+04 1.11257e+01 6.45827e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40511e+04 -1.52483e+04 -1.23272e+05 3.07789e+04 -9.24933e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 -1.95478e+01 1.97346e-04 DD step 81104999 load imb.: force 23.1% Step Time Lambda 81105000 1622100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97309e+03 1.17490e+04 1.00391e+01 6.23169e+01 -8.89903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37875e+04 -1.49308e+04 -1.22914e+05 3.02198e+04 -9.26944e+04 Temperature Pressure (bar) Constr. rmsd 2.95976e+02 4.27157e+00 1.97709e-04 DD step 81109999 load imb.: force 22.7% Step Time Lambda 81110000 1622200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18772e+03 1.17949e+04 1.80271e+01 5.56220e+01 -8.92156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39424e+04 -1.49917e+04 -1.23093e+05 3.04102e+04 -9.26832e+04 Temperature Pressure (bar) Constr. rmsd 2.97841e+02 -2.14016e+01 1.87141e-04 DD step 81114999 load imb.: force 21.8% Step Time Lambda 81115000 1622300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06110e+03 1.19539e+04 7.23172e+00 7.33128e+01 -8.91921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39863e+04 -1.51428e+04 -1.23226e+05 3.11025e+04 -9.21231e+04 Temperature Pressure (bar) Constr. rmsd 3.04622e+02 7.17664e+00 2.04405e-04 DD step 81119999 load imb.: force 24.3% Step Time Lambda 81120000 1622400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08554e+03 1.19654e+04 1.28150e+01 6.78375e+01 -8.94449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41746e+04 -1.50420e+04 -1.23530e+05 3.02592e+04 -9.32707e+04 Temperature Pressure (bar) Constr. rmsd 2.96362e+02 6.83531e+01 1.89223e-04 DD step 81124999 load imb.: force 20.9% Step Time Lambda 81125000 1622500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05715e+03 1.18282e+04 1.09023e+01 5.19319e+01 -8.88119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.50386e+04 -1.22994e+05 3.07915e+04 -9.22025e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -4.26264e+01 1.99783e-04 DD step 81129999 load imb.: force 20.0% Step Time Lambda 81130000 1622600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02585e+03 1.21600e+04 1.24168e+01 5.95510e+01 -8.97174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43881e+04 -1.50900e+04 -1.23938e+05 3.06379e+04 -9.32998e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 2.62365e+00 1.94691e-04 DD step 81134999 load imb.: force 21.1% Step Time Lambda 81135000 1622700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00334e+03 1.18855e+04 1.80626e+01 3.78209e+01 -8.94638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35923e+04 -1.49805e+04 -1.23092e+05 3.02713e+04 -9.28205e+04 Temperature Pressure (bar) Constr. rmsd 2.96481e+02 2.92358e+00 1.94477e-04 DD step 81139999 load imb.: force 22.8% Step Time Lambda 81140000 1622800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01327e+03 1.17521e+04 1.97819e+01 5.72633e+01 -8.94369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35713e+04 -1.50386e+04 -1.23204e+05 3.08368e+04 -9.23676e+04 Temperature Pressure (bar) Constr. rmsd 3.02019e+02 -1.14724e+01 1.97534e-04 DD step 81144999 load imb.: force 19.3% Step Time Lambda 81145000 1622900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15846e+03 1.19244e+04 2.36587e+01 6.23372e+01 -8.94454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45506e+04 -1.50933e+04 -1.23920e+05 3.06787e+04 -9.32417e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 3.79604e+01 1.95155e-04 DD step 81149999 load imb.: force 23.5% Step Time Lambda 81150000 1623000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81856e+03 1.18183e+04 1.81645e+01 5.08304e+01 -8.95966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41585e+04 -1.48813e+04 -1.23931e+05 3.06473e+04 -9.32833e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 1.51267e+01 1.87216e-04 DD step 81154999 load imb.: force 22.2% Step Time Lambda 81155000 1623100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12807e+03 1.19269e+04 1.61966e+01 4.32030e+01 -8.92201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41018e+04 -1.50788e+04 -1.23286e+05 3.09035e+04 -9.23827e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 9.10223e+01 1.91087e-04 DD step 81159999 load imb.: force 21.0% Step Time Lambda 81160000 1623200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96871e+03 1.19317e+04 1.62354e+01 5.71653e+01 -8.91858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41006e+04 -1.49272e+04 -1.23240e+05 3.09030e+04 -9.23367e+04 Temperature Pressure (bar) Constr. rmsd 3.02668e+02 4.26621e+01 1.99374e-04 DD step 81164999 load imb.: force 25.0% Step Time Lambda 81165000 1623300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06003e+03 1.18406e+04 2.92616e+01 5.51659e+01 -8.95949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38968e+04 -1.50852e+04 -1.23592e+05 3.07427e+04 -9.28491e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 -5.26972e+01 1.82024e-04 DD step 81169999 load imb.: force 21.9% Step Time Lambda 81170000 1623400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11706e+03 1.19987e+04 1.78203e+01 5.51789e+01 -8.98178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42798e+04 -1.50560e+04 -1.23965e+05 3.04096e+04 -9.35552e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 1.13484e+01 1.90879e-04 DD step 81174999 load imb.: force 24.1% Step Time Lambda 81175000 1623500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96168e+03 1.19934e+04 1.20559e+01 7.63989e+01 -8.91934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42507e+04 -1.51415e+04 -1.23542e+05 3.06877e+04 -9.28545e+04 Temperature Pressure (bar) Constr. rmsd 3.00558e+02 8.01875e+01 1.91896e-04 DD step 81179999 load imb.: force 21.2% Step Time Lambda 81180000 1623600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97865e+03 1.18919e+04 2.04985e+01 5.85954e+01 -8.92195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36418e+04 -1.50472e+04 -1.22959e+05 3.03927e+04 -9.25662e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 -6.78822e+01 1.84664e-04 DD step 81184999 load imb.: force 22.7% Step Time Lambda 81185000 1623700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09352e+03 1.18429e+04 1.53096e+01 6.84194e+01 -8.93038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31002e+04 -1.50032e+04 -1.22387e+05 3.08416e+04 -9.15453e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 -3.29356e+01 1.96699e-04 DD step 81189999 load imb.: force 20.5% Step Time Lambda 81190000 1623800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39117e+03 1.20178e+04 1.41488e+01 4.53273e+01 -8.91560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41354e+04 -1.52141e+04 -1.23037e+05 3.07407e+04 -9.22963e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 9.40657e+00 1.96153e-04 DD step 81194999 load imb.: force 22.0% Step Time Lambda 81195000 1623900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95522e+03 1.18753e+04 1.68376e+01 4.86258e+01 -8.90613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40934e+04 -1.50310e+04 -1.23290e+05 3.01335e+04 -9.31562e+04 Temperature Pressure (bar) Constr. rmsd 2.95131e+02 -6.24185e+01 2.00451e-04 DD step 81199999 load imb.: force 20.5% Step Time Lambda 81200000 1624000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92606e+03 1.16543e+04 8.40022e+00 5.40650e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35830e+04 -1.48106e+04 -1.23069e+05 3.06922e+04 -9.23769e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 3.60704e+01 1.92397e-04 DD step 81204999 load imb.: force 22.3% Step Time Lambda 81205000 1624100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04242e+03 1.19194e+04 2.06863e+01 8.41862e+01 -8.89673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44027e+04 -1.51618e+04 -1.23465e+05 3.04053e+04 -9.30598e+04 Temperature Pressure (bar) Constr. rmsd 2.97793e+02 -1.97044e+01 2.23313e-04 DD step 81209999 load imb.: force 23.6% Step Time Lambda 81210000 1624200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03667e+03 1.18155e+04 1.35072e+01 5.53138e+01 -8.93967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38654e+04 -1.49455e+04 -1.23287e+05 3.06551e+04 -9.26315e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -2.46139e+01 1.84665e-04 DD step 81214999 load imb.: force 20.9% Step Time Lambda 81215000 1624300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06114e+03 1.20106e+04 2.02832e+01 7.31835e+01 -8.87277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.51393e+04 -1.23385e+05 3.03638e+04 -9.30213e+04 Temperature Pressure (bar) Constr. rmsd 2.97387e+02 9.11580e+01 2.10527e-04 DD step 81219999 load imb.: force 22.9% Step Time Lambda 81220000 1624400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08154e+03 1.19235e+04 3.37301e+01 4.51895e+01 -8.92897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37674e+04 -1.49841e+04 -1.22957e+05 3.09236e+04 -9.20336e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 9.32575e+00 1.97021e-04 DD step 81224999 load imb.: force 24.6% Step Time Lambda 81225000 1624500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21505e+03 1.20431e+04 1.54298e+01 5.85189e+01 -8.94256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34598e+04 -1.51250e+04 -1.22678e+05 3.08109e+04 -9.18674e+04 Temperature Pressure (bar) Constr. rmsd 3.01765e+02 -9.14298e+01 1.99262e-04 DD step 81229999 load imb.: force 22.7% Step Time Lambda 81230000 1624600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92174e+03 1.20281e+04 1.43111e+01 5.60861e+01 -8.99048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39128e+04 -1.50726e+04 -1.23870e+05 3.03139e+04 -9.35561e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 -6.62576e+01 1.93185e-04 DD step 81234999 load imb.: force 23.4% Step Time Lambda 81235000 1624700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03270e+03 1.19542e+04 2.87907e+01 4.73189e+01 -8.93453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42766e+04 -1.50341e+04 -1.23593e+05 3.02279e+04 -9.33651e+04 Temperature Pressure (bar) Constr. rmsd 2.96055e+02 -1.97267e+01 1.96432e-04 DD step 81239999 load imb.: force 21.1% Step Time Lambda 81240000 1624800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01667e+03 1.21730e+04 3.27696e+01 7.68635e+01 -8.95381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42338e+04 -1.50983e+04 -1.23571e+05 3.05522e+04 -9.30187e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 -1.49958e+00 1.99658e-04 DD step 81244999 load imb.: force 24.1% Step Time Lambda 81245000 1624900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02132e+03 1.18918e+04 1.26994e+01 5.00875e+01 -8.95926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32572e+04 -1.50695e+04 -1.22943e+05 3.05298e+04 -9.24136e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -1.34830e+01 2.10650e-04 DD step 81249999 load imb.: force 19.9% Step Time Lambda 81250000 1625000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14267e+03 1.19906e+04 1.18781e+01 6.82117e+01 -8.99977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44972e+04 -1.50298e+04 -1.24311e+05 3.02961e+04 -9.40152e+04 Temperature Pressure (bar) Constr. rmsd 2.96724e+02 4.57479e+00 1.93265e-04 DD step 81254999 load imb.: force 22.4% Step Time Lambda 81255000 1625100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84201e+03 1.17058e+04 1.53789e+01 4.18227e+01 -8.92244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39443e+04 -1.49235e+04 -1.23487e+05 3.07023e+04 -9.27849e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 1.01433e+02 1.92674e-04 DD step 81259999 load imb.: force 23.3% Step Time Lambda 81260000 1625200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04713e+03 1.18883e+04 1.43642e+01 6.78379e+01 -8.89241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.50394e+04 -1.23012e+05 3.11820e+04 -9.18298e+04 Temperature Pressure (bar) Constr. rmsd 3.05399e+02 7.26857e+01 2.11062e-04 DD step 81264999 load imb.: force 20.7% Step Time Lambda 81265000 1625300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04812e+03 1.20723e+04 1.94219e+01 5.30393e+01 -8.91609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36771e+04 -1.50872e+04 -1.22732e+05 3.11923e+04 -9.15400e+04 Temperature Pressure (bar) Constr. rmsd 3.05501e+02 -1.99851e+01 2.03048e-04 DD step 81269999 load imb.: force 21.0% Step Time Lambda 81270000 1625400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05509e+03 1.18968e+04 2.74395e+01 6.69781e+01 -8.91959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43660e+04 -1.51057e+04 -1.23621e+05 3.01406e+04 -9.34807e+04 Temperature Pressure (bar) Constr. rmsd 2.95201e+02 7.14907e+01 1.92858e-04 DD step 81274999 load imb.: force 20.4% Step Time Lambda 81275000 1625500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08052e+03 1.20073e+04 1.77386e+01 4.41976e+01 -8.93048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38340e+04 -1.50129e+04 -1.23002e+05 3.07016e+04 -9.23002e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 -5.92077e+01 2.07738e-04 DD step 81279999 load imb.: force 19.9% Step Time Lambda 81280000 1625600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90775e+03 1.20124e+04 1.82936e+01 8.07067e+01 -8.94136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38408e+04 -1.50872e+04 -1.23322e+05 3.05958e+04 -9.27267e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 -4.02357e+01 2.02405e-04 DD step 81284999 load imb.: force 24.7% Step Time Lambda 81285000 1625700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00961e+03 1.19997e+04 2.15788e+01 5.94717e+01 -8.94561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37085e+04 -1.50934e+04 -1.23168e+05 3.08864e+04 -9.22812e+04 Temperature Pressure (bar) Constr. rmsd 3.02505e+02 2.29365e+01 1.93270e-04 DD step 81289999 load imb.: force 21.1% Step Time Lambda 81290000 1625800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26211e+03 1.17191e+04 1.67086e+01 6.10736e+01 -8.96454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40071e+04 -1.51247e+04 -1.23718e+05 3.07221e+04 -9.29962e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 -7.25887e+01 2.00314e-04 DD step 81294999 load imb.: force 20.9% Step Time Lambda 81295000 1625900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91076e+03 1.16235e+04 1.49822e+01 3.46757e+01 -8.83277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41134e+04 -1.48706e+04 -1.22728e+05 3.08508e+04 -9.18771e+04 Temperature Pressure (bar) Constr. rmsd 3.02156e+02 8.35298e+01 2.04487e-04 DD step 81299999 load imb.: force 20.6% Step Time Lambda 81300000 1626000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11410e+03 1.16961e+04 1.83374e+01 6.13449e+01 -8.90433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38971e+04 -1.50050e+04 -1.23055e+05 3.07705e+04 -9.22850e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 3.23604e+01 1.97273e-04 DD step 81304999 load imb.: force 23.2% Step Time Lambda 81305000 1626100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17992e+03 1.20137e+04 2.07370e+01 8.01086e+01 -8.91110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36315e+04 -1.51728e+04 -1.22621e+05 3.07016e+04 -9.19192e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 -8.68481e+01 2.10097e-04 DD step 81309999 load imb.: force 25.5% Step Time Lambda 81310000 1626200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06349e+03 1.18239e+04 1.24561e+01 6.25865e+01 -8.95659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35622e+04 -1.50425e+04 -1.23208e+05 3.04479e+04 -9.27603e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 3.55312e+01 2.07882e-04 DD step 81314999 load imb.: force 24.4% Step Time Lambda 81315000 1626300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23172e+03 1.17904e+04 6.36216e+00 5.95588e+01 -8.93195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40388e+04 -1.50695e+04 -1.23340e+05 3.06076e+04 -9.27322e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -2.12453e+01 1.97736e-04 DD step 81319999 load imb.: force 23.0% Step Time Lambda 81320000 1626400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09064e+03 1.18359e+04 2.03812e+01 6.20539e+01 -8.92484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36558e+04 -1.50400e+04 -1.22935e+05 3.02379e+04 -9.26973e+04 Temperature Pressure (bar) Constr. rmsd 2.96153e+02 -5.34524e+01 1.90791e-04 DD step 81324999 load imb.: force 22.7% Step Time Lambda 81325000 1626500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07255e+03 1.17890e+04 2.29973e+01 4.53919e+01 -8.92064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34479e+04 -1.50751e+04 -1.22799e+05 3.09323e+04 -9.18671e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 -3.94683e+01 1.93825e-04 DD step 81329999 load imb.: force 21.6% Step Time Lambda 81330000 1626600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17828e+03 1.18202e+04 1.82704e+01 5.85732e+01 -8.93133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42504e+04 -1.51062e+04 -1.23595e+05 3.06823e+04 -9.29122e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 2.97631e+01 1.94964e-04 DD step 81334999 load imb.: force 21.1% Step Time Lambda 81335000 1626700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86269e+03 1.18891e+04 1.69734e+01 5.59622e+01 -8.95339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41132e+04 -1.48905e+04 -1.23713e+05 3.03882e+04 -9.33246e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 4.07638e+01 1.94438e-04 DD step 81339999 load imb.: force 24.5% Step Time Lambda 81340000 1626800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98328e+03 1.19524e+04 1.75625e+01 6.83083e+01 -8.93602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36354e+04 -1.50146e+04 -1.22989e+05 3.06748e+04 -9.23138e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -4.09602e+01 1.90276e-04 Writing checkpoint, step 81342745 at Fri Apr 3 10:38:43 2015 DD step 81344999 load imb.: force 24.9% Step Time Lambda 81345000 1626900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10264e+03 1.19024e+04 2.62960e+01 4.81900e+01 -8.88498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46946e+04 -1.50186e+04 -1.23484e+05 3.10539e+04 -9.24297e+04 Temperature Pressure (bar) Constr. rmsd 3.04145e+02 -1.56200e+01 2.04249e-04 DD step 81349999 load imb.: force 22.6% Step Time Lambda 81350000 1627000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06698e+03 1.18421e+04 1.78519e+01 4.60663e+01 -8.92363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36990e+04 -1.49752e+04 -1.22937e+05 3.06117e+04 -9.23258e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 2.57403e+01 1.90927e-04 DD step 81354999 load imb.: force 20.3% Step Time Lambda 81355000 1627100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03570e+03 1.19962e+04 1.92367e+01 2.76568e+01 -8.92347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41747e+04 -1.49095e+04 -1.23240e+05 3.07073e+04 -9.25328e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 1.39003e+02 2.01592e-04 DD step 81359999 load imb.: force 19.0% Step Time Lambda 81360000 1627200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96435e+03 1.19328e+04 1.13794e+01 6.39365e+01 -8.87957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40535e+04 -1.49603e+04 -1.22837e+05 3.12312e+04 -9.16057e+04 Temperature Pressure (bar) Constr. rmsd 3.05882e+02 -1.94425e+01 2.05932e-04 DD step 81364999 load imb.: force 23.8% Step Time Lambda 81365000 1627300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34462e+03 1.16640e+04 1.52839e+01 5.18089e+01 -8.91488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36063e+04 -1.49485e+04 -1.22628e+05 3.05572e+04 -9.20706e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 -3.51249e+01 1.91745e-04 DD step 81369999 load imb.: force 22.2% Step Time Lambda 81370000 1627400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25650e+03 1.19026e+04 1.54611e+01 6.38681e+01 -8.91959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43942e+04 -1.49410e+04 -1.23293e+05 3.06127e+04 -9.26800e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 -8.07725e+01 1.84604e-04 DD step 81374999 load imb.: force 22.9% Step Time Lambda 81375000 1627500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25512e+03 1.19514e+04 7.74462e+00 3.68799e+01 -8.89572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.51666e+04 -1.23309e+05 3.08143e+04 -9.24944e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 7.98955e+01 2.10345e-04 DD step 81379999 load imb.: force 18.6% Step Time Lambda 81380000 1627600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21232e+03 1.17796e+04 9.95077e+00 6.16905e+01 -8.94683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43686e+04 -1.50867e+04 -1.23860e+05 3.05167e+04 -9.33433e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 2.44194e+01 1.88080e-04 DD step 81384999 load imb.: force 21.1% Step Time Lambda 81385000 1627700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11702e+03 1.18847e+04 1.20961e+01 5.50483e+01 -8.95949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34753e+04 -1.51027e+04 -1.23104e+05 3.08378e+04 -9.22664e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 -5.30298e+01 1.88235e-04 DD step 81389999 load imb.: force 22.7% Step Time Lambda 81390000 1627800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98440e+03 1.19336e+04 1.72398e+01 6.29143e+01 -8.93583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37177e+04 -1.49438e+04 -1.23022e+05 3.07011e+04 -9.23206e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -1.99022e+01 1.87911e-04 DD step 81394999 load imb.: force 20.9% Step Time Lambda 81395000 1627900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94359e+03 1.20307e+04 2.05522e+01 7.01924e+01 -8.89855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45331e+04 -1.50085e+04 -1.23462e+05 3.08921e+04 -9.25700e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 4.57627e+01 1.96862e-04 DD step 81399999 load imb.: force 20.5% Step Time Lambda 81400000 1628000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.17862e+04 9.40669e+00 6.39622e+01 -8.99445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32118e+04 -1.49289e+04 -1.23163e+05 3.06450e+04 -9.25178e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -4.24704e+01 1.97088e-04 DD step 81404999 load imb.: force 23.5% Step Time Lambda 81405000 1628100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90503e+03 1.17903e+04 1.42495e+01 8.71029e+01 -8.92588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38460e+04 -1.48827e+04 -1.23191e+05 3.02731e+04 -9.29177e+04 Temperature Pressure (bar) Constr. rmsd 2.96498e+02 -2.13471e+01 1.88272e-04 DD step 81409999 load imb.: force 21.7% Step Time Lambda 81410000 1628200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03030e+03 1.18905e+04 1.81433e+01 4.54584e+01 -8.90278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38636e+04 -1.50595e+04 -1.22966e+05 3.05312e+04 -9.24352e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 4.98009e+01 1.97826e-04 DD step 81414999 load imb.: force 25.0% Step Time Lambda 81415000 1628300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93420e+03 1.21478e+04 1.81525e+01 3.79737e+01 -8.94143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49509e+04 -1.51268e+04 -1.24354e+05 3.03852e+04 -9.39687e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 8.48929e+01 2.05599e-04 DD step 81419999 load imb.: force 24.3% Step Time Lambda 81420000 1628400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00170e+03 1.20320e+04 1.42110e+01 7.00113e+01 -8.96463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36941e+04 -1.50138e+04 -1.23236e+05 3.04479e+04 -9.27884e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 7.43100e+00 2.05352e-04 DD step 81424999 load imb.: force 20.5% Step Time Lambda 81425000 1628500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18543e+03 1.19193e+04 6.20751e+00 4.85883e+01 -8.93851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42132e+04 -1.50503e+04 -1.23489e+05 3.05312e+04 -9.29579e+04 Temperature Pressure (bar) Constr. rmsd 2.99026e+02 -1.38716e+01 2.00600e-04 DD step 81429999 load imb.: force 22.0% Step Time Lambda 81430000 1628600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06186e+03 1.18742e+04 2.45924e+01 6.87295e+01 -8.91960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40117e+04 -1.51356e+04 -1.23314e+05 3.05740e+04 -9.27400e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 7.45404e+01 1.85236e-04 DD step 81434999 load imb.: force 20.8% Step Time Lambda 81435000 1628700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10934e+03 1.19536e+04 7.00427e+00 6.59040e+01 -8.89805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48123e+04 -1.50836e+04 -1.23741e+05 3.03920e+04 -9.33486e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 7.57987e+01 2.07180e-04 DD step 81439999 load imb.: force 21.0% Step Time Lambda 81440000 1628800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08819e+03 1.18835e+04 1.80236e+01 7.11110e+01 -8.96877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46035e+04 -1.50986e+04 -1.24329e+05 3.04845e+04 -9.38444e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 4.40978e+01 1.97343e-04 DD step 81444999 load imb.: force 20.4% Step Time Lambda 81445000 1628900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15794e+03 1.17956e+04 1.71941e+01 3.45500e+01 -8.90581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40777e+04 -1.50053e+04 -1.23136e+05 3.12443e+04 -9.18914e+04 Temperature Pressure (bar) Constr. rmsd 3.06010e+02 8.85773e+01 1.99426e-04 DD step 81449999 load imb.: force 19.8% Step Time Lambda 81450000 1629000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07069e+03 1.22067e+04 2.16277e+01 5.19996e+01 -8.96005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42368e+04 -1.51924e+04 -1.23679e+05 3.07397e+04 -9.29390e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 8.27943e+01 1.97792e-04 DD step 81454999 load imb.: force 25.7% Step Time Lambda 81455000 1629100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06885e+03 1.20512e+04 8.32273e+00 5.60380e+01 -8.92785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36991e+04 -1.50062e+04 -1.22799e+05 3.08226e+04 -9.19768e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 -3.63018e+01 1.97582e-04 DD step 81459999 load imb.: force 23.9% Step Time Lambda 81460000 1629200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08854e+03 1.18401e+04 1.50382e+01 5.92295e+01 -8.90761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36140e+04 -1.49984e+04 -1.22686e+05 3.04597e+04 -9.22259e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 1.22964e+00 1.93761e-04 DD step 81464999 load imb.: force 21.5% Step Time Lambda 81465000 1629300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90881e+03 1.19123e+04 1.71353e+01 4.64758e+01 -8.91307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44987e+04 -1.50856e+04 -1.23830e+05 3.05319e+04 -9.32984e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 -1.29539e+01 1.98090e-04 DD step 81469999 load imb.: force 24.0% Step Time Lambda 81470000 1629400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94380e+03 1.18975e+04 1.56601e+01 7.66857e+01 -8.95050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35725e+04 -1.50304e+04 -1.23174e+05 3.05719e+04 -9.26023e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 8.09848e-01 1.85991e-04 DD step 81474999 load imb.: force 21.1% Step Time Lambda 81475000 1629500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16967e+03 1.15408e+04 1.40100e+01 7.14940e+01 -8.88302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36639e+04 -1.50330e+04 -1.22731e+05 3.08553e+04 -9.18758e+04 Temperature Pressure (bar) Constr. rmsd 3.02200e+02 6.16376e+01 1.97243e-04 DD step 81479999 load imb.: force 22.6% Step Time Lambda 81480000 1629600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93998e+03 1.16985e+04 2.73789e+01 8.54555e+01 -8.89010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40588e+04 -1.49040e+04 -1.23113e+05 3.02876e+04 -9.28249e+04 Temperature Pressure (bar) Constr. rmsd 2.96640e+02 -1.87543e+01 1.91264e-04 DD step 81484999 load imb.: force 22.6% Step Time Lambda 81485000 1629700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87013e+03 1.18580e+04 8.82310e+00 8.10997e+01 -8.91158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41077e+04 -1.48771e+04 -1.23283e+05 3.00361e+04 -9.32465e+04 Temperature Pressure (bar) Constr. rmsd 2.94176e+02 9.31778e-01 1.85648e-04 DD step 81489999 load imb.: force 20.7% Step Time Lambda 81490000 1629800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14254e+03 1.16865e+04 6.14028e+00 7.72384e+01 -8.93156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40895e+04 -1.50183e+04 -1.23511e+05 3.06929e+04 -9.28181e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 -6.55197e+00 1.94206e-04 DD step 81494999 load imb.: force 26.2% Step Time Lambda 81495000 1629900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97257e+03 1.17828e+04 1.07892e+01 5.55729e+01 -8.94989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33465e+04 -1.48313e+04 -1.22855e+05 3.10875e+04 -9.17675e+04 Temperature Pressure (bar) Constr. rmsd 3.04474e+02 2.06426e+01 2.00876e-04 DD step 81499999 load imb.: force 21.9% Step Time Lambda 81500000 1630000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90902e+03 1.18407e+04 2.67854e+01 3.42850e+01 -8.87031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36795e+04 -1.49114e+04 -1.22483e+05 3.08033e+04 -9.16799e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 6.72329e+01 1.99721e-04 DD step 81504999 load imb.: force 23.8% Step Time Lambda 81505000 1630100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08443e+03 1.18324e+04 2.13251e+01 8.15405e+01 -8.96729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30571e+04 -1.49706e+04 -1.22681e+05 3.10255e+04 -9.16554e+04 Temperature Pressure (bar) Constr. rmsd 3.03867e+02 5.29617e+00 1.96682e-04 DD step 81509999 load imb.: force 22.7% Step Time Lambda 81510000 1630200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21696e+03 1.19806e+04 1.90575e+01 5.86707e+01 -8.89309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43929e+04 -1.50933e+04 -1.23142e+05 3.06360e+04 -9.25058e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 6.54535e+01 1.95354e-04 DD step 81514999 load imb.: force 22.0% Step Time Lambda 81515000 1630300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08769e+03 1.17210e+04 2.15229e+01 6.69555e+01 -8.87954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41449e+04 -1.49712e+04 -1.23014e+05 3.06490e+04 -9.23653e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 -3.43715e+01 1.85686e-04 DD step 81519999 load imb.: force 22.0% Step Time Lambda 81520000 1630400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95260e+03 1.19928e+04 1.50246e+01 6.33087e+01 -8.92843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38162e+04 -1.50417e+04 -1.23118e+05 3.11148e+04 -9.20037e+04 Temperature Pressure (bar) Constr. rmsd 3.04742e+02 -6.48886e+01 1.96194e-04 DD step 81524999 load imb.: force 22.9% Step Time Lambda 81525000 1630500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98588e+03 1.20259e+04 1.61663e+01 4.55371e+01 -8.89404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45809e+04 -1.50825e+04 -1.23530e+05 3.07402e+04 -9.27902e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 -5.17316e+01 2.06349e-04 DD step 81529999 load imb.: force 20.6% Step Time Lambda 81530000 1630600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90111e+03 1.21385e+04 1.58667e+01 3.38166e+01 -8.97279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42298e+04 -1.50743e+04 -1.23943e+05 3.08602e+04 -9.30824e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 -7.65936e+01 1.95691e-04 DD step 81534999 load imb.: force 20.4% Step Time Lambda 81535000 1630700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17040e+03 1.21531e+04 1.31432e+01 7.67854e+01 -8.90039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46832e+04 -1.52313e+04 -1.23505e+05 3.04432e+04 -9.30617e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 4.00245e+00 2.02577e-04 DD step 81539999 load imb.: force 20.7% Step Time Lambda 81540000 1630800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01590e+03 1.19734e+04 2.04462e+01 5.92963e+01 -8.88010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.51268e+04 -1.22916e+05 3.07583e+04 -9.21573e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -3.31778e+01 1.91819e-04 DD step 81544999 load imb.: force 23.2% Step Time Lambda 81545000 1630900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99022e+03 1.21066e+04 3.24711e+01 5.69170e+01 -8.87466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43284e+04 -1.50979e+04 -1.22987e+05 3.09742e+04 -9.20125e+04 Temperature Pressure (bar) Constr. rmsd 3.03365e+02 1.17503e+02 2.04790e-04 DD step 81549999 load imb.: force 24.5% Step Time Lambda 81550000 1631000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95993e+03 1.19011e+04 2.20599e+01 7.70700e+01 -8.87320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36294e+04 -1.49116e+04 -1.22313e+05 3.02992e+04 -9.20137e+04 Temperature Pressure (bar) Constr. rmsd 2.96753e+02 -3.24163e+01 1.84889e-04 DD step 81554999 load imb.: force 21.1% Step Time Lambda 81555000 1631100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04512e+03 1.17187e+04 1.29816e+01 4.66896e+01 -8.96301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39001e+04 -1.48465e+04 -1.23553e+05 3.08602e+04 -9.26930e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 -6.18698e+01 1.99879e-04 DD step 81559999 load imb.: force 20.3% Step Time Lambda 81560000 1631200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09837e+03 1.19445e+04 2.96080e+01 5.80713e+01 -8.91016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42402e+04 -1.51033e+04 -1.23315e+05 3.07887e+04 -9.25259e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 1.55606e+00 1.97953e-04 DD step 81564999 load imb.: force 20.6% Step Time Lambda 81565000 1631300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37275e+03 1.18416e+04 3.18965e+01 6.25767e+01 -8.93355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41994e+04 -1.50770e+04 -1.23303e+05 3.06680e+04 -9.26351e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 4.77924e+01 2.03276e-04 DD step 81569999 load imb.: force 21.6% Step Time Lambda 81570000 1631400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12719e+03 1.17902e+04 2.76696e+01 8.14729e+01 -8.91332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33397e+04 -1.49267e+04 -1.22373e+05 3.08152e+04 -9.15580e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 -4.21641e+01 2.00681e-04 DD step 81574999 load imb.: force 20.5% Step Time Lambda 81575000 1631500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11878e+03 1.18014e+04 7.22767e+00 4.37748e+01 -8.88591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43694e+04 -1.50807e+04 -1.23338e+05 3.09431e+04 -9.23949e+04 Temperature Pressure (bar) Constr. rmsd 3.03060e+02 1.18676e+02 1.98190e-04 DD step 81579999 load imb.: force 22.5% Step Time Lambda 81580000 1631600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94320e+03 1.17662e+04 1.27104e+01 4.76822e+01 -8.94140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38740e+04 -1.49559e+04 -1.23474e+05 3.00925e+04 -9.33817e+04 Temperature Pressure (bar) Constr. rmsd 2.94729e+02 6.96697e+01 1.85728e-04 DD step 81584999 load imb.: force 23.8% Step Time Lambda 81585000 1631700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09364e+03 1.20503e+04 1.34609e+01 6.29593e+01 -8.90923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.50676e+04 -1.23031e+05 3.08478e+04 -9.21835e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 6.34638e+01 1.84419e-04 DD step 81589999 load imb.: force 22.7% Step Time Lambda 81590000 1631800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05875e+03 1.18501e+04 1.60836e+01 5.31928e+01 -8.87202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37888e+04 -1.50364e+04 -1.22567e+05 3.02364e+04 -9.23308e+04 Temperature Pressure (bar) Constr. rmsd 2.96139e+02 -5.58007e+01 2.01101e-04 DD step 81594999 load imb.: force 22.3% Step Time Lambda 81595000 1631900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80680e+03 1.20101e+04 1.65509e+01 5.07965e+01 -8.87521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38575e+04 -1.50225e+04 -1.22748e+05 3.07649e+04 -9.19830e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 1.77342e+01 1.92019e-04 DD step 81599999 load imb.: force 25.5% Step Time Lambda 81600000 1632000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00672e+03 1.20765e+04 1.08385e+01 7.93509e+01 -8.90632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44160e+04 -1.51321e+04 -1.23438e+05 3.10692e+04 -9.23687e+04 Temperature Pressure (bar) Constr. rmsd 3.04295e+02 1.09952e+01 2.07719e-04 DD step 81604999 load imb.: force 21.2% Step Time Lambda 81605000 1632100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01933e+03 1.18395e+04 1.12972e+01 5.05579e+01 -8.97199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39920e+04 -1.50555e+04 -1.23847e+05 3.07367e+04 -9.31099e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 7.04983e+01 1.97245e-04 DD step 81609999 load imb.: force 22.4% Step Time Lambda 81610000 1632200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08463e+03 1.18270e+04 1.71394e+01 6.06507e+01 -8.87168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38802e+04 -1.49372e+04 -1.22545e+05 3.07295e+04 -9.18152e+04 Temperature Pressure (bar) Constr. rmsd 3.00968e+02 -3.76266e-02 2.02764e-04 DD step 81614999 load imb.: force 19.4% Step Time Lambda 81615000 1632300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03103e+03 1.19111e+04 1.13262e+01 4.14006e+01 -8.87058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41343e+04 -1.50391e+04 -1.22884e+05 3.07016e+04 -9.21828e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 -8.57713e+01 1.98347e-04 DD step 81619999 load imb.: force 22.0% Step Time Lambda 81620000 1632400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08967e+03 1.20026e+04 1.28948e+01 5.04367e+01 -8.88009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41361e+04 -1.52020e+04 -1.22983e+05 3.04964e+04 -9.24869e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 2.68577e+01 1.87021e-04 DD step 81624999 load imb.: force 22.1% Step Time Lambda 81625000 1632500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97846e+03 1.20034e+04 1.85493e+01 5.84457e+01 -8.89052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44296e+04 -1.50867e+04 -1.23363e+05 3.05433e+04 -9.28194e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 -2.82760e+01 1.97647e-04 DD step 81629999 load imb.: force 23.2% Step Time Lambda 81630000 1632600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13369e+03 1.18688e+04 1.05276e+01 6.78919e+01 -8.95687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32640e+04 -1.49148e+04 -1.22667e+05 3.09980e+04 -9.16685e+04 Temperature Pressure (bar) Constr. rmsd 3.03598e+02 3.86164e+01 1.99568e-04 DD step 81634999 load imb.: force 21.1% Step Time Lambda 81635000 1632700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10398e+03 1.20316e+04 3.06453e+01 4.94888e+01 -8.93360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44394e+04 -1.51793e+04 -1.23739e+05 3.05243e+04 -9.32146e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 4.45037e+01 1.98932e-04 DD step 81639999 load imb.: force 22.7% Step Time Lambda 81640000 1632800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03763e+03 1.21099e+04 1.38173e+01 3.89665e+01 -8.93187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42878e+04 -1.51117e+04 -1.23518e+05 3.10264e+04 -9.24915e+04 Temperature Pressure (bar) Constr. rmsd 3.03876e+02 -7.24286e+01 1.96797e-04 DD step 81644999 load imb.: force 19.3% Step Time Lambda 81645000 1632900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99417e+03 1.17620e+04 2.40310e+01 6.69624e+01 -8.95113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35596e+04 -1.49362e+04 -1.23160e+05 3.04771e+04 -9.26828e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -4.99896e+01 1.85062e-04 DD step 81649999 load imb.: force 23.4% Step Time Lambda 81650000 1633000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79495e+03 1.19635e+04 1.34735e+01 6.96978e+01 -8.95379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33966e+04 -1.49067e+04 -1.23000e+05 3.03115e+04 -9.26880e+04 Temperature Pressure (bar) Constr. rmsd 2.96874e+02 -9.09291e+01 1.83031e-04 DD step 81654999 load imb.: force 22.3% Step Time Lambda 81655000 1633100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82699e+03 1.18668e+04 2.32313e+01 7.24192e+01 -8.94320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43072e+04 -1.47612e+04 -1.23711e+05 3.10125e+04 -9.26984e+04 Temperature Pressure (bar) Constr. rmsd 3.03740e+02 6.83206e+00 2.04369e-04 DD step 81659999 load imb.: force 21.3% Step Time Lambda 81660000 1633200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93443e+03 1.19400e+04 1.59292e+01 5.81473e+01 -8.93664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43042e+04 -1.50753e+04 -1.23797e+05 3.05540e+04 -9.32435e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 2.48133e-02 2.00243e-04 DD step 81664999 load imb.: force 22.1% Step Time Lambda 81665000 1633300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05542e+03 1.20703e+04 1.96740e+01 7.77491e+01 -8.94042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39641e+04 -1.51537e+04 -1.23299e+05 3.01335e+04 -9.31654e+04 Temperature Pressure (bar) Constr. rmsd 2.95131e+02 -3.69394e+01 2.03614e-04 DD step 81669999 load imb.: force 20.7% Step Time Lambda 81670000 1633400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23532e+03 1.21012e+04 1.35738e+01 4.33521e+01 -8.91485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38871e+04 -1.51580e+04 -1.22800e+05 3.08267e+04 -9.19735e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 -5.95966e+00 1.97559e-04 DD step 81674999 load imb.: force 20.0% Step Time Lambda 81675000 1633500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08093e+03 1.18563e+04 1.03699e+01 7.01702e+01 -8.93370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39209e+04 -1.50032e+04 -1.23243e+05 3.04454e+04 -9.27979e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 2.33744e+00 2.02338e-04 DD step 81679999 load imb.: force 21.7% Step Time Lambda 81680000 1633600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15899e+03 1.19070e+04 1.13327e+01 5.64027e+01 -8.87781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.50558e+04 -1.23077e+05 3.07617e+04 -9.23153e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 1.51179e+01 1.97620e-04 DD step 81684999 load imb.: force 24.8% Step Time Lambda 81685000 1633700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15029e+03 1.20488e+04 1.00717e+01 5.39525e+01 -8.92460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44733e+04 -1.51146e+04 -1.23571e+05 3.07892e+04 -9.27817e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 2.11189e+01 2.07681e-04 DD step 81689999 load imb.: force 21.2% Step Time Lambda 81690000 1633800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08780e+03 1.18606e+04 1.79927e+01 6.98275e+01 -8.89980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43196e+04 -1.50666e+04 -1.23348e+05 3.09588e+04 -9.23892e+04 Temperature Pressure (bar) Constr. rmsd 3.03214e+02 8.04784e+01 1.94659e-04 DD step 81694999 load imb.: force 21.4% Step Time Lambda 81695000 1633900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01296e+03 1.18338e+04 1.28185e+01 5.27451e+01 -8.94270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39710e+04 -1.49765e+04 -1.23462e+05 3.07456e+04 -9.27165e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 1.47100e+01 2.05492e-04 DD step 81699999 load imb.: force 20.6% Step Time Lambda 81700000 1634000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05120e+03 1.17798e+04 1.46453e+01 6.80635e+01 -8.94017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41346e+04 -1.51983e+04 -1.23821e+05 3.08376e+04 -9.29832e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 -1.17120e+01 2.03479e-04 DD step 81704999 load imb.: force 24.4% Step Time Lambda 81705000 1634100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05482e+03 1.18583e+04 7.22044e+00 6.80091e+01 -8.95005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38225e+04 -1.50521e+04 -1.23387e+05 3.01452e+04 -9.32415e+04 Temperature Pressure (bar) Constr. rmsd 2.95246e+02 -1.92579e+01 2.01784e-04 DD step 81709999 load imb.: force 23.3% Step Time Lambda 81710000 1634200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17320e+03 1.18974e+04 1.31175e+01 5.42604e+01 -8.93767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38141e+04 -1.50649e+04 -1.23118e+05 3.05890e+04 -9.25288e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -4.54963e+01 1.97854e-04 DD step 81714999 load imb.: force 20.3% Step Time Lambda 81715000 1634300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14543e+03 1.20247e+04 9.22803e+00 6.06358e+01 -8.96133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38964e+04 -1.50878e+04 -1.23357e+05 3.09221e+04 -9.24354e+04 Temperature Pressure (bar) Constr. rmsd 3.02854e+02 -8.28474e+01 2.13638e-04 DD step 81719999 load imb.: force 20.9% Step Time Lambda 81720000 1634400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17645e+03 1.17332e+04 1.15334e+01 5.16902e+01 -8.94481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34350e+04 -1.49094e+04 -1.22819e+05 3.06010e+04 -9.22185e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -2.43939e+01 2.08516e-04 DD step 81724999 load imb.: force 21.2% Step Time Lambda 81725000 1634500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10522e+03 1.20440e+04 2.11334e+01 4.27263e+01 -8.95350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45272e+04 -1.51204e+04 -1.23970e+05 3.02197e+04 -9.37499e+04 Temperature Pressure (bar) Constr. rmsd 2.95975e+02 7.96525e+01 2.12070e-04 DD step 81729999 load imb.: force 22.2% Step Time Lambda 81730000 1634600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11126e+03 1.18881e+04 1.37560e+01 6.14697e+01 -8.93227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32951e+04 -1.49147e+04 -1.22458e+05 3.07188e+04 -9.17392e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -5.74912e+01 1.90940e-04 DD step 81734999 load imb.: force 23.3% Step Time Lambda 81735000 1634700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95406e+03 1.19333e+04 1.23413e+01 4.58656e+01 -8.90296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40536e+04 -1.49394e+04 -1.23077e+05 3.11039e+04 -9.19731e+04 Temperature Pressure (bar) Constr. rmsd 3.04635e+02 7.44284e+01 2.03045e-04 DD step 81739999 load imb.: force 25.9% Step Time Lambda 81740000 1634800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12302e+03 1.18454e+04 1.37782e+01 6.48271e+01 -8.88436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37606e+04 -1.48119e+04 -1.22369e+05 3.06608e+04 -9.17083e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 3.62900e+01 2.03828e-04 DD step 81744999 load imb.: force 22.8% Step Time Lambda 81745000 1634900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00283e+03 1.19432e+04 1.85097e+01 7.59947e+01 -8.92144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42308e+04 -1.50875e+04 -1.23492e+05 3.06959e+04 -9.27962e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 5.72619e+01 2.04385e-04 DD step 81749999 load imb.: force 22.5% Step Time Lambda 81750000 1635000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06087e+03 1.17698e+04 1.15471e+01 6.31773e+01 -8.94922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36622e+04 -1.49497e+04 -1.23199e+05 3.08849e+04 -9.23138e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 6.06767e+01 1.97776e-04 DD step 81754999 load imb.: force 22.4% Step Time Lambda 81755000 1635100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28016e+03 1.17010e+04 1.92699e+01 6.21851e+01 -8.92471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40254e+04 -1.51100e+04 -1.23320e+05 3.07930e+04 -9.25269e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 1.00709e+02 2.00891e-04 DD step 81759999 load imb.: force 23.5% Step Time Lambda 81760000 1635200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97463e+03 1.19517e+04 1.74057e+01 6.30858e+01 -8.93237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42122e+04 -1.49246e+04 -1.23454e+05 3.10030e+04 -9.24506e+04 Temperature Pressure (bar) Constr. rmsd 3.03647e+02 3.82257e+01 1.84122e-04 DD step 81764999 load imb.: force 21.4% Step Time Lambda 81765000 1635300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15875e+03 1.20201e+04 1.41801e+01 5.12779e+01 -8.91456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41055e+04 -1.50949e+04 -1.23102e+05 3.10725e+04 -9.20291e+04 Temperature Pressure (bar) Constr. rmsd 3.04328e+02 1.33648e+01 1.94258e-04 DD step 81769999 load imb.: force 25.8% Step Time Lambda 81770000 1635400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07309e+03 1.19935e+04 1.71409e+01 4.84367e+01 -8.89891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38089e+04 -1.50960e+04 -1.22762e+05 3.03261e+04 -9.24357e+04 Temperature Pressure (bar) Constr. rmsd 2.97017e+02 1.84529e+01 1.89306e-04 DD step 81774999 load imb.: force 20.8% Step Time Lambda 81775000 1635500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12897e+03 1.19451e+04 2.21541e+01 4.69998e+01 -8.94312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40444e+04 -1.50365e+04 -1.23369e+05 3.07335e+04 -9.26354e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 1.35263e+02 1.92904e-04 DD step 81779999 load imb.: force 21.7% Step Time Lambda 81780000 1635600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07249e+03 1.19344e+04 1.59306e+01 5.54384e+01 -8.94623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38935e+04 -1.49396e+04 -1.23217e+05 3.07346e+04 -9.24826e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 4.45297e+01 2.06096e-04 DD step 81784999 load imb.: force 24.2% Step Time Lambda 81785000 1635700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10162e+03 1.19656e+04 2.81299e+01 4.61946e+01 -8.95841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50844e+04 -1.52639e+04 -1.24791e+05 3.08900e+04 -9.39008e+04 Temperature Pressure (bar) Constr. rmsd 3.02540e+02 -3.06588e+01 1.98542e-04 DD step 81789999 load imb.: force 20.7% Step Time Lambda 81790000 1635800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89960e+03 1.19314e+04 2.05072e+01 4.90997e+01 -8.94097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31454e+04 -1.48903e+04 -1.22545e+05 3.06900e+04 -9.18548e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 -6.52901e+01 1.86377e-04 DD step 81794999 load imb.: force 24.6% Step Time Lambda 81795000 1635900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00637e+03 1.16928e+04 1.21974e+01 8.31797e+01 -8.92628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36164e+04 -1.49095e+04 -1.22994e+05 3.05933e+04 -9.24009e+04 Temperature Pressure (bar) Constr. rmsd 2.99634e+02 2.25359e+00 2.02764e-04 Writing checkpoint, step 81799490 at Fri Apr 3 10:53:43 2015 DD step 81799999 load imb.: force 20.7% Step Time Lambda 81800000 1636000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07984e+03 1.18615e+04 9.61121e+00 8.87525e+01 -8.89330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35331e+04 -1.49199e+04 -1.22346e+05 3.07400e+04 -9.16062e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 4.24764e+01 1.91426e-04 DD step 81804999 load imb.: force 22.5% Step Time Lambda 81805000 1636100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20118e+03 1.18096e+04 1.46045e+01 6.67106e+01 -8.95594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36851e+04 -1.49500e+04 -1.23102e+05 3.06532e+04 -9.24493e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 4.51967e+01 2.05343e-04 DD step 81809999 load imb.: force 20.5% Step Time Lambda 81810000 1636200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11757e+03 1.19336e+04 2.44528e+01 6.80004e+01 -8.92069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38649e+04 -1.51905e+04 -1.23119e+05 3.06592e+04 -9.24594e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 -2.67662e+01 1.79598e-04 DD step 81814999 load imb.: force 24.2% Step Time Lambda 81815000 1636300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15229e+03 1.21476e+04 1.36738e+01 4.84157e+01 -8.90207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39413e+04 -1.51983e+04 -1.22798e+05 3.09586e+04 -9.18396e+04 Temperature Pressure (bar) Constr. rmsd 3.03212e+02 -2.13061e+01 1.96546e-04 DD step 81819999 load imb.: force 22.9% Step Time Lambda 81820000 1636400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05591e+03 1.18410e+04 2.87414e+01 6.15440e+01 -8.91916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40170e+04 -1.49201e+04 -1.23142e+05 3.10821e+04 -9.20595e+04 Temperature Pressure (bar) Constr. rmsd 3.04421e+02 -2.92713e+01 1.96795e-04 DD step 81824999 load imb.: force 21.3% Step Time Lambda 81825000 1636500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10545e+03 1.18815e+04 2.00924e+01 6.69781e+01 -8.92916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.50818e+04 -1.23666e+05 3.04748e+04 -9.31912e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 -4.99194e+01 1.97810e-04 DD step 81829999 load imb.: force 22.9% Step Time Lambda 81830000 1636600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93151e+03 1.18370e+04 2.20779e+01 4.06805e+01 -8.90613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33885e+04 -1.48739e+04 -1.22492e+05 3.09172e+04 -9.15751e+04 Temperature Pressure (bar) Constr. rmsd 3.02807e+02 -5.11369e+01 1.99554e-04 DD step 81834999 load imb.: force 22.6% Step Time Lambda 81835000 1636700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47623e+03 1.19876e+04 2.36402e+01 5.95913e+01 -8.96291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34677e+04 -1.50619e+04 -1.22612e+05 3.04532e+04 -9.21584e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 -2.84672e+01 2.00883e-04 DD step 81839999 load imb.: force 24.0% Step Time Lambda 81840000 1636800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98677e+03 1.18530e+04 2.34796e+01 5.50990e+01 -8.93111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39569e+04 -1.51180e+04 -1.23468e+05 3.05307e+04 -9.29369e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 9.66098e+01 1.97953e-04 DD step 81844999 load imb.: force 21.2% Step Time Lambda 81845000 1636900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13961e+03 1.20588e+04 1.51784e+01 7.43146e+01 -8.87975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44463e+04 -1.51121e+04 -1.23068e+05 3.10899e+04 -9.19780e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 2.67647e+01 1.96216e-04 DD step 81849999 load imb.: force 23.4% Step Time Lambda 81850000 1637000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18858e+03 1.19537e+04 2.50134e+01 6.17042e+01 -8.87981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43742e+04 -1.50710e+04 -1.23014e+05 3.07323e+04 -9.22820e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 2.08213e+01 1.99461e-04 DD step 81854999 load imb.: force 22.2% Step Time Lambda 81855000 1637100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94007e+03 1.17668e+04 1.91721e+01 3.89513e+01 -8.89274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35351e+04 -1.49545e+04 -1.22652e+05 3.05686e+04 -9.20834e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -5.84810e+01 1.99179e-04 DD step 81859999 load imb.: force 24.0% Step Time Lambda 81860000 1637200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93492e+03 1.19634e+04 1.30618e+01 6.39120e+01 -8.91678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44711e+04 -1.51430e+04 -1.23807e+05 3.04948e+04 -9.33117e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 1.91523e+01 2.03683e-04 DD step 81864999 load imb.: force 22.3% Step Time Lambda 81865000 1637300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93354e+03 1.15618e+04 1.83240e+01 6.99284e+01 -8.92477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32370e+04 -1.48223e+04 -1.22723e+05 3.07726e+04 -9.19508e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 -5.45384e+01 2.02041e-04 DD step 81869999 load imb.: force 18.5% Step Time Lambda 81870000 1637400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21400e+03 1.17152e+04 1.51230e+01 5.75159e+01 -8.97428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37043e+04 -1.48820e+04 -1.23327e+05 3.06712e+04 -9.26560e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 9.66070e+00 1.99222e-04 DD step 81874999 load imb.: force 24.6% Step Time Lambda 81875000 1637500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04457e+03 1.21106e+04 1.64426e+01 6.91532e+01 -8.96798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43339e+04 -1.52277e+04 -1.24001e+05 3.03221e+04 -9.36786e+04 Temperature Pressure (bar) Constr. rmsd 2.96978e+02 3.62399e+01 2.05975e-04 DD step 81879999 load imb.: force 23.4% Step Time Lambda 81880000 1637600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86099e+03 1.18679e+04 2.25726e+01 6.41562e+01 -8.91016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37215e+04 -1.49279e+04 -1.22935e+05 3.03268e+04 -9.26086e+04 Temperature Pressure (bar) Constr. rmsd 2.97024e+02 8.71721e+00 2.08482e-04 DD step 81884999 load imb.: force 22.3% Step Time Lambda 81885000 1637700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00501e+03 1.20930e+04 1.10142e+01 4.48807e+01 -8.94068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41752e+04 -1.51406e+04 -1.23569e+05 3.07633e+04 -9.28055e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 7.81080e+00 1.92687e-04 DD step 81889999 load imb.: force 22.8% Step Time Lambda 81890000 1637800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19005e+03 1.20522e+04 2.12959e+01 7.95079e+01 -8.96321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39423e+04 -1.51495e+04 -1.23381e+05 3.05286e+04 -9.28522e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 6.58826e+01 2.08172e-04 DD step 81894999 load imb.: force 21.8% Step Time Lambda 81895000 1637900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04119e+03 1.18689e+04 1.62566e+01 6.31133e+01 -8.96819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44175e+04 -1.51667e+04 -1.24277e+05 3.03208e+04 -9.39558e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 4.09672e+00 1.97312e-04 DD step 81899999 load imb.: force 18.9% Step Time Lambda 81900000 1638000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18449e+03 1.18040e+04 1.19543e+01 5.62686e+01 -8.90502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41255e+04 -1.49515e+04 -1.23071e+05 3.07914e+04 -9.22791e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -1.70836e+01 1.94638e-04 DD step 81904999 load imb.: force 24.8% Step Time Lambda 81905000 1638100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07703e+03 1.20230e+04 1.69210e+01 7.96931e+01 -8.89552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39945e+04 -1.50470e+04 -1.22800e+05 3.06589e+04 -9.21411e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 5.98797e+01 1.91834e-04 DD step 81909999 load imb.: force 23.3% Step Time Lambda 81910000 1638200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08690e+03 1.18071e+04 2.16244e+01 4.65840e+01 -8.87279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41277e+04 -1.49992e+04 -1.22893e+05 3.02511e+04 -9.26416e+04 Temperature Pressure (bar) Constr. rmsd 2.96283e+02 8.50576e+01 1.86943e-04 DD step 81914999 load imb.: force 22.6% Step Time Lambda 81915000 1638300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78088e+03 1.19517e+04 1.38148e+01 5.71759e+01 -8.94698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36908e+04 -1.49595e+04 -1.23317e+05 3.08662e+04 -9.24504e+04 Temperature Pressure (bar) Constr. rmsd 3.02307e+02 -5.05716e+01 2.01081e-04 DD step 81919999 load imb.: force 21.7% Step Time Lambda 81920000 1638400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12705e+03 1.19470e+04 2.09636e+01 4.42457e+01 -8.94438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37007e+04 -1.50649e+04 -1.23070e+05 3.08661e+04 -9.22041e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 -6.31169e+01 1.99175e-04 DD step 81924999 load imb.: force 20.5% Step Time Lambda 81925000 1638500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83839e+03 1.20529e+04 2.29937e+01 9.05130e+01 -8.91446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42716e+04 -1.51039e+04 -1.23515e+05 3.05757e+04 -9.29396e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 -1.09863e+02 1.94285e-04 DD step 81929999 load imb.: force 24.7% Step Time Lambda 81930000 1638600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25788e+03 1.19201e+04 2.11702e+01 4.66695e+01 -8.92549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.50754e+04 -1.23141e+05 3.09466e+04 -9.21949e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 4.24214e+01 2.09626e-04 DD step 81934999 load imb.: force 22.0% Step Time Lambda 81935000 1638700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08142e+03 1.17551e+04 3.55264e+01 4.09492e+01 -8.93551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35873e+04 -1.50763e+04 -1.23106e+05 3.07839e+04 -9.23217e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 2.29657e+01 2.01154e-04 DD step 81939999 load imb.: force 22.6% Step Time Lambda 81940000 1638800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87106e+03 1.18203e+04 2.35978e+01 5.68445e+01 -8.92689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39316e+04 -1.49861e+04 -1.23415e+05 3.04363e+04 -9.29784e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 4.54921e+01 1.96854e-04 DD step 81944999 load imb.: force 19.9% Step Time Lambda 81945000 1638900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.20090e+04 2.01235e+01 8.32103e+01 -8.88980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40654e+04 -1.50206e+04 -1.22823e+05 3.07045e+04 -9.21182e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 1.52542e+02 1.98166e-04 DD step 81949999 load imb.: force 23.8% Step Time Lambda 81950000 1639000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93933e+03 1.17695e+04 2.06270e+01 6.68494e+01 -8.94775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35328e+04 -1.46830e+04 -1.22897e+05 3.02500e+04 -9.26470e+04 Temperature Pressure (bar) Constr. rmsd 2.96272e+02 1.94024e+01 1.96929e-04 DD step 81954999 load imb.: force 21.2% Step Time Lambda 81955000 1639100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19174e+03 1.20100e+04 1.96616e+01 5.17840e+01 -8.90252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43502e+04 -1.52160e+04 -1.23318e+05 3.09198e+04 -9.23984e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 -6.74518e+01 2.02846e-04 DD step 81959999 load imb.: force 21.0% Step Time Lambda 81960000 1639200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12938e+03 1.18999e+04 1.46445e+01 4.88229e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36987e+04 -1.50876e+04 -1.22900e+05 3.04408e+04 -9.24590e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 8.70416e+01 1.98673e-04 DD step 81964999 load imb.: force 24.9% Step Time Lambda 81965000 1639300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14235e+03 1.19295e+04 1.12968e+01 5.82690e+01 -8.93298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43528e+04 -1.51897e+04 -1.23731e+05 3.04500e+04 -9.32810e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 -5.38502e+01 1.92977e-04 DD step 81969999 load imb.: force 21.8% Step Time Lambda 81970000 1639400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12741e+03 1.18793e+04 1.47290e+01 6.03744e+01 -8.92948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41712e+04 -1.52352e+04 -1.23619e+05 3.11915e+04 -9.24279e+04 Temperature Pressure (bar) Constr. rmsd 3.05493e+02 3.51153e+01 2.11449e-04 DD step 81974999 load imb.: force 19.7% Step Time Lambda 81975000 1639500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97015e+03 1.20341e+04 1.10344e+01 5.34281e+01 -8.91186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43322e+04 -1.49552e+04 -1.23337e+05 3.06058e+04 -9.27315e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 6.04180e+01 2.02486e-04 DD step 81979999 load imb.: force 22.4% Step Time Lambda 81980000 1639600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98607e+03 1.20456e+04 1.61198e+01 6.05747e+01 -8.95034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40265e+04 -1.49653e+04 -1.23387e+05 3.10843e+04 -9.23024e+04 Temperature Pressure (bar) Constr. rmsd 3.04443e+02 4.64997e+01 1.98452e-04 DD step 81984999 load imb.: force 24.3% Step Time Lambda 81985000 1639700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97690e+03 1.16339e+04 1.48663e+01 4.56785e+01 -8.91950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31289e+04 -1.50214e+04 -1.22674e+05 3.05392e+04 -9.21346e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 1.50682e+01 1.94444e-04 DD step 81989999 load imb.: force 22.1% Step Time Lambda 81990000 1639800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20164e+03 1.17931e+04 1.06499e+01 5.30325e+01 -8.97367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36931e+04 -1.51370e+04 -1.23508e+05 3.05048e+04 -9.30035e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -7.97633e+00 1.84336e-04 DD step 81994999 load imb.: force 23.3% Step Time Lambda 81995000 1639900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02533e+03 1.19885e+04 2.75618e+01 5.71443e+01 -8.91294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41344e+04 -1.51161e+04 -1.23281e+05 3.07980e+04 -9.24835e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 1.79182e+01 1.96672e-04 DD step 81999999 load imb.: force 21.5% Step Time Lambda 82000000 1640000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19150e+03 1.17298e+04 2.27707e+01 5.69997e+01 -8.94710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36578e+04 -1.49449e+04 -1.23073e+05 3.08547e+04 -9.22179e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 4.16291e+01 2.07397e-04 DD step 82004999 load imb.: force 21.9% Step Time Lambda 82005000 1640100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12197e+03 1.18784e+04 1.27455e+01 7.13721e+01 -8.96287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34615e+04 -1.49486e+04 -1.22954e+05 3.06937e+04 -9.22606e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 -3.32255e+01 2.02538e-04 DD step 82009999 load imb.: force 20.4% Step Time Lambda 82010000 1640200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08793e+03 1.16443e+04 2.16681e+01 6.68174e+01 -8.88608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34846e+04 -1.49068e+04 -1.22432e+05 3.01000e+04 -9.23316e+04 Temperature Pressure (bar) Constr. rmsd 2.94802e+02 -7.44611e+01 1.74742e-04 DD step 82014999 load imb.: force 20.6% Step Time Lambda 82015000 1640300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08005e+03 1.18056e+04 9.87356e+00 5.26950e+01 -8.90796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34085e+04 -1.48948e+04 -1.22435e+05 3.05511e+04 -9.18836e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 -4.03095e+01 1.93131e-04 DD step 82019999 load imb.: force 21.9% Step Time Lambda 82020000 1640400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97581e+03 1.18292e+04 9.32171e+00 5.58885e+01 -8.94553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38943e+04 -1.49203e+04 -1.23400e+05 3.07413e+04 -9.26584e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -2.94134e+01 1.94773e-04 DD step 82024999 load imb.: force 22.6% Step Time Lambda 82025000 1640500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90213e+03 1.17075e+04 1.23851e+01 7.92682e+01 -8.92999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38328e+04 -1.50275e+04 -1.23459e+05 3.08610e+04 -9.25979e+04 Temperature Pressure (bar) Constr. rmsd 3.02256e+02 -3.73468e+01 2.03929e-04 DD step 82029999 load imb.: force 23.8% Step Time Lambda 82030000 1640600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99668e+03 1.19846e+04 2.50249e+01 5.14068e+01 -8.92419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44009e+04 -1.50471e+04 -1.23632e+05 3.08694e+04 -9.27628e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 6.90756e+01 2.05794e-04 DD step 82034999 load imb.: force 21.2% Step Time Lambda 82035000 1640700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16416e+03 1.19713e+04 1.01668e+01 5.81191e+01 -8.89334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39248e+04 -1.49965e+04 -1.22651e+05 3.03258e+04 -9.23251e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 4.71415e+01 1.99548e-04 DD step 82039999 load imb.: force 21.1% Step Time Lambda 82040000 1640800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96527e+03 1.18084e+04 1.42364e+01 7.61427e+01 -8.91008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38199e+04 -1.51362e+04 -1.23193e+05 3.02937e+04 -9.28991e+04 Temperature Pressure (bar) Constr. rmsd 2.96700e+02 1.48308e+01 1.91345e-04 DD step 82044999 load imb.: force 25.7% Step Time Lambda 82045000 1640900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92295e+03 1.19108e+04 2.39577e+01 5.85522e+01 -8.86027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40202e+04 -1.49307e+04 -1.22637e+05 3.02092e+04 -9.24281e+04 Temperature Pressure (bar) Constr. rmsd 2.95872e+02 2.70664e+01 1.90476e-04 DD step 82049999 load imb.: force 24.8% Step Time Lambda 82050000 1641000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91103e+03 1.20621e+04 1.36415e+01 6.05469e+01 -8.88519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41774e+04 -1.49564e+04 -1.22938e+05 3.12265e+04 -9.17118e+04 Temperature Pressure (bar) Constr. rmsd 3.05836e+02 1.04270e+02 2.03927e-04 DD step 82054999 load imb.: force 22.1% Step Time Lambda 82055000 1641100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86744e+03 1.18895e+04 1.87393e+01 4.56101e+01 -8.89966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37462e+04 -1.48565e+04 -1.22778e+05 3.09047e+04 -9.18733e+04 Temperature Pressure (bar) Constr. rmsd 3.02684e+02 -4.91188e+01 2.02069e-04 DD step 82059999 load imb.: force 24.4% Step Time Lambda 82060000 1641200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12985e+03 1.20262e+04 1.32446e+01 6.23423e+01 -8.93299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40943e+04 -1.51899e+04 -1.23382e+05 3.03518e+04 -9.30305e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 1.60360e+01 1.91096e-04 DD step 82064999 load imb.: force 21.2% Step Time Lambda 82065000 1641300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92058e+03 1.21034e+04 1.94777e+01 5.50849e+01 -8.93265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36106e+04 -1.50939e+04 -1.22932e+05 3.06642e+04 -9.22682e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 5.89127e+00 1.87319e-04 DD step 82069999 load imb.: force 20.6% Step Time Lambda 82070000 1641400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15250e+03 1.20133e+04 9.01966e+00 4.89588e+01 -8.93801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48964e+04 -1.51689e+04 -1.24222e+05 3.07261e+04 -9.34956e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 6.82760e+00 1.99982e-04 DD step 82074999 load imb.: force 20.2% Step Time Lambda 82075000 1641500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94313e+03 1.18795e+04 1.28642e+01 5.84536e+01 -8.88674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39482e+04 -1.49975e+04 -1.22919e+05 3.08389e+04 -9.20803e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 5.13138e+01 2.00492e-04 DD step 82079999 load imb.: force 23.3% Step Time Lambda 82080000 1641600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16348e+03 1.18068e+04 1.94602e+01 7.96234e+01 -8.96116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31903e+04 -1.49482e+04 -1.22681e+05 3.09011e+04 -9.17797e+04 Temperature Pressure (bar) Constr. rmsd 3.02649e+02 -2.86927e+01 2.01700e-04 DD step 82084999 load imb.: force 22.2% Step Time Lambda 82085000 1641700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12883e+03 1.19392e+04 1.16703e+01 5.49138e+01 -8.97629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40094e+04 -1.51381e+04 -1.23776e+05 3.08056e+04 -9.29702e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 2.31386e+01 2.08652e-04 DD step 82089999 load imb.: force 23.8% Step Time Lambda 82090000 1641800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95968e+03 1.20741e+04 2.22648e+01 7.94276e+01 -8.92546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42215e+04 -1.51262e+04 -1.23467e+05 3.06691e+04 -9.27978e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 -5.97671e+01 2.02503e-04 DD step 82094999 load imb.: force 19.8% Step Time Lambda 82095000 1641900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97335e+03 1.20953e+04 6.88127e+00 4.71962e+01 -8.94562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43085e+04 -1.51993e+04 -1.23841e+05 3.08596e+04 -9.29817e+04 Temperature Pressure (bar) Constr. rmsd 3.02242e+02 -1.15605e+01 1.97040e-04 DD step 82099999 load imb.: force 21.5% Step Time Lambda 82100000 1642000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16330e+03 1.18628e+04 3.14717e+01 5.05865e+01 -8.92561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41479e+04 -1.50603e+04 -1.23356e+05 3.09250e+04 -9.24311e+04 Temperature Pressure (bar) Constr. rmsd 3.02883e+02 -1.83792e+01 1.96604e-04 DD step 82104999 load imb.: force 22.5% Step Time Lambda 82105000 1642100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95871e+03 1.20632e+04 1.09570e+01 6.28672e+01 -8.87502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48742e+04 -1.51805e+04 -1.23709e+05 3.10368e+04 -9.26723e+04 Temperature Pressure (bar) Constr. rmsd 3.03978e+02 3.54962e+01 2.05513e-04 DD step 82109999 load imb.: force 23.8% Step Time Lambda 82110000 1642200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88614e+03 1.18261e+04 1.55650e+01 6.07923e+01 -8.93057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38369e+04 -1.49988e+04 -1.23353e+05 3.04247e+04 -9.29280e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 6.34649e+01 1.93299e-04 DD step 82114999 load imb.: force 24.5% Step Time Lambda 82115000 1642300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15354e+03 1.19425e+04 1.46663e+01 4.94060e+01 -8.91079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36088e+04 -1.50171e+04 -1.22574e+05 3.06221e+04 -9.19515e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 -2.95829e+01 2.03880e-04 DD step 82119999 load imb.: force 23.4% Step Time Lambda 82120000 1642400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19301e+03 1.17691e+04 2.14394e+01 6.45861e+01 -8.92303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36570e+04 -1.49830e+04 -1.22822e+05 3.10666e+04 -9.17556e+04 Temperature Pressure (bar) Constr. rmsd 3.04269e+02 3.29051e+01 1.98543e-04 DD step 82124999 load imb.: force 19.1% Step Time Lambda 82125000 1642500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95119e+03 1.19981e+04 2.88712e+01 4.55884e+01 -8.94022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42435e+04 -1.49218e+04 -1.23544e+05 3.08178e+04 -9.27260e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 -2.25430e+01 2.12010e-04 DD step 82129999 load imb.: force 19.9% Step Time Lambda 82130000 1642600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92671e+03 1.22284e+04 2.57807e+01 6.75645e+01 -8.89648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38585e+04 -1.50207e+04 -1.22596e+05 3.02897e+04 -9.23058e+04 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 -5.18849e+01 1.95109e-04 DD step 82134999 load imb.: force 23.8% Step Time Lambda 82135000 1642700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95598e+03 1.17491e+04 3.49708e+01 5.01754e+01 -8.88154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33738e+04 -1.51262e+04 -1.22525e+05 3.09851e+04 -9.15400e+04 Temperature Pressure (bar) Constr. rmsd 3.03472e+02 1.69379e+01 2.10554e-04 DD step 82139999 load imb.: force 21.8% Step Time Lambda 82140000 1642800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98280e+03 1.17865e+04 1.59424e+01 5.54899e+01 -8.93950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41261e+04 -1.50088e+04 -1.23689e+05 3.05697e+04 -9.31195e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 1.51023e+01 1.94299e-04 DD step 82144999 load imb.: force 21.3% Step Time Lambda 82145000 1642900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95567e+03 1.19360e+04 2.73788e+01 4.52411e+01 -8.89677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39004e+04 -1.51197e+04 -1.23023e+05 3.06177e+04 -9.24058e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -5.70933e+00 2.00133e-04 DD step 82149999 load imb.: force 22.0% Step Time Lambda 82150000 1643000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02558e+03 1.18861e+04 1.76828e+01 5.57941e+01 -8.91250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42455e+04 -1.50702e+04 -1.23455e+05 3.10085e+04 -9.24470e+04 Temperature Pressure (bar) Constr. rmsd 3.03701e+02 8.10708e+00 1.99623e-04 DD step 82154999 load imb.: force 23.2% Step Time Lambda 82155000 1643100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83638e+03 1.18612e+04 1.17723e+01 6.73086e+01 -8.95853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41546e+04 -1.48336e+04 -1.23797e+05 3.06178e+04 -9.31790e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 5.35310e+00 1.87890e-04 DD step 82159999 load imb.: force 23.0% Step Time Lambda 82160000 1643200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94597e+03 1.18036e+04 7.33702e+00 6.02425e+01 -8.89906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36280e+04 -1.49948e+04 -1.22796e+05 3.09961e+04 -9.18001e+04 Temperature Pressure (bar) Constr. rmsd 3.03579e+02 -7.03853e+00 1.97393e-04 DD step 82164999 load imb.: force 21.5% Step Time Lambda 82165000 1643300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88783e+03 1.19219e+04 1.28188e+01 7.13650e+01 -8.89873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.50357e+04 -1.23845e+05 3.06264e+04 -9.32184e+04 Temperature Pressure (bar) Constr. rmsd 2.99958e+02 9.09204e+01 2.05042e-04 DD step 82169999 load imb.: force 21.7% Step Time Lambda 82170000 1643400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13234e+03 1.20049e+04 2.11399e+01 5.01534e+01 -8.99485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39194e+04 -1.50490e+04 -1.23708e+05 3.05112e+04 -9.31971e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 5.91196e+01 1.93828e-04 DD step 82174999 load imb.: force 23.5% Step Time Lambda 82175000 1643500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14205e+03 1.20956e+04 8.34921e+00 5.30246e+01 -8.96651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46131e+04 -1.50732e+04 -1.24052e+05 3.09690e+04 -9.30834e+04 Temperature Pressure (bar) Constr. rmsd 3.03313e+02 1.33552e+02 1.91984e-04 DD step 82179999 load imb.: force 24.0% Step Time Lambda 82180000 1643600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92912e+03 1.18018e+04 2.74693e+01 4.99787e+01 -8.92919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39439e+04 -1.49013e+04 -1.23329e+05 3.07539e+04 -9.25749e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 6.78158e+01 2.03016e-04 DD step 82184999 load imb.: force 22.1% Step Time Lambda 82185000 1643700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11137e+03 1.19291e+04 1.71793e+01 5.12551e+01 -8.92916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47824e+04 -1.51676e+04 -1.24133e+05 3.06259e+04 -9.35068e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 3.66053e+01 2.06122e-04 DD step 82189999 load imb.: force 21.2% Step Time Lambda 82190000 1643800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98894e+03 1.17900e+04 1.26794e+01 5.91004e+01 -8.93624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35157e+04 -1.49634e+04 -1.22991e+05 3.04500e+04 -9.25408e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 -3.75235e+01 2.03048e-04 DD step 82194999 load imb.: force 24.5% Step Time Lambda 82195000 1643900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97633e+03 1.21042e+04 9.56398e+00 8.38172e+01 -8.95911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43537e+04 -1.51606e+04 -1.23932e+05 3.08828e+04 -9.30488e+04 Temperature Pressure (bar) Constr. rmsd 3.02470e+02 2.28477e+01 1.99998e-04 DD step 82199999 load imb.: force 19.7% Step Time Lambda 82200000 1644000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28339e+03 1.19618e+04 6.51105e+00 5.12488e+01 -8.91627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44724e+04 -1.51505e+04 -1.23483e+05 3.03426e+04 -9.31400e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 4.83195e+01 1.88735e-04 DD step 82204999 load imb.: force 21.7% Step Time Lambda 82205000 1644100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10278e+03 1.16745e+04 1.71031e+01 4.34874e+01 -8.89424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35163e+04 -1.49157e+04 -1.22537e+05 3.05127e+04 -9.20239e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 4.11305e+01 2.01862e-04 DD step 82209999 load imb.: force 21.4% Step Time Lambda 82210000 1644200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07825e+03 1.19088e+04 2.98513e+01 5.42729e+01 -8.90260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41791e+04 -1.52437e+04 -1.23378e+05 3.07140e+04 -9.26636e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -3.07606e+00 2.07503e-04 DD step 82214999 load imb.: force 21.9% Step Time Lambda 82215000 1644300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04095e+03 1.17849e+04 1.92286e+01 7.64123e+01 -8.91619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37772e+04 -1.49296e+04 -1.22947e+05 3.07547e+04 -9.21925e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 -5.67894e+01 2.07711e-04 DD step 82219999 load imb.: force 22.8% Step Time Lambda 82220000 1644400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04740e+03 1.18007e+04 7.79687e+00 5.71610e+01 -8.94976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37105e+04 -1.50326e+04 -1.23328e+05 3.02292e+04 -9.30984e+04 Temperature Pressure (bar) Constr. rmsd 2.96068e+02 -6.62863e+01 2.01890e-04 DD step 82224999 load imb.: force 22.8% Step Time Lambda 82225000 1644500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79959e+03 1.18330e+04 1.04885e+01 5.11954e+01 -8.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39498e+04 -1.49928e+04 -1.23287e+05 3.07669e+04 -9.25196e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 6.00320e+01 1.99590e-04 DD step 82229999 load imb.: force 19.2% Step Time Lambda 82230000 1644600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92502e+03 1.19563e+04 2.32202e+01 7.62878e+01 -8.91264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38445e+04 -1.49471e+04 -1.22937e+05 3.09803e+04 -9.19569e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 1.03261e+02 2.02287e-04 DD step 82234999 load imb.: force 22.5% Step Time Lambda 82235000 1644700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95170e+03 1.20839e+04 9.05376e+00 5.04548e+01 -8.93701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41067e+04 -1.50019e+04 -1.23384e+05 3.06253e+04 -9.27584e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 4.15082e+00 1.93516e-04 DD step 82239999 load imb.: force 21.9% Step Time Lambda 82240000 1644800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00102e+03 1.20638e+04 1.16518e+01 5.11722e+01 -8.94400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43022e+04 -1.50733e+04 -1.23688e+05 3.10466e+04 -9.26413e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 -4.40395e+01 1.88578e-04 DD step 82244999 load imb.: force 21.7% Step Time Lambda 82245000 1644900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28385e+03 1.17735e+04 4.01860e+01 8.00231e+01 -8.95084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32677e+04 -1.49195e+04 -1.22518e+05 3.07125e+04 -9.18054e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 -6.92623e+01 1.94574e-04 DD step 82249999 load imb.: force 24.3% Step Time Lambda 82250000 1645000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03444e+03 1.20078e+04 2.01272e+01 5.42326e+01 -8.93807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34089e+04 -1.49468e+04 -1.22620e+05 3.05431e+04 -9.20768e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 -2.58687e+01 1.99160e-04 DD step 82254999 load imb.: force 22.3% Step Time Lambda 82255000 1645100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12544e+03 1.18099e+04 1.31557e+01 4.71825e+01 -8.90733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34843e+04 -1.50025e+04 -1.22564e+05 3.06044e+04 -9.19600e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 -6.34076e+01 1.91567e-04 Writing checkpoint, step 82257210 at Fri Apr 3 11:08:43 2015 DD step 82259999 load imb.: force 26.7% Step Time Lambda 82260000 1645200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03468e+03 1.17439e+04 2.03066e+01 5.84216e+01 -8.92257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34863e+04 -1.48972e+04 -1.22752e+05 3.10966e+04 -9.16553e+04 Temperature Pressure (bar) Constr. rmsd 3.04563e+02 -6.06797e+01 1.94897e-04 DD step 82264999 load imb.: force 25.2% Step Time Lambda 82265000 1645300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14337e+03 1.17809e+04 2.78320e+01 7.48431e+01 -8.95803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37345e+04 -1.50121e+04 -1.23300e+05 2.99428e+04 -9.33571e+04 Temperature Pressure (bar) Constr. rmsd 2.93263e+02 2.93903e+01 1.86584e-04 DD step 82269999 load imb.: force 20.3% Step Time Lambda 82270000 1645400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93552e+03 1.16987e+04 2.62512e+01 4.12118e+01 -8.87811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38738e+04 -1.49409e+04 -1.22894e+05 3.05918e+04 -9.23024e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 7.90912e+01 1.92580e-04 DD step 82274999 load imb.: force 25.8% Step Time Lambda 82275000 1645500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11617e+03 1.18133e+04 1.43024e+01 6.32668e+01 -8.96306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33686e+04 -1.49193e+04 -1.22911e+05 3.02693e+04 -9.26422e+04 Temperature Pressure (bar) Constr. rmsd 2.96461e+02 -7.79128e+01 1.92332e-04 DD step 82279999 load imb.: force 22.0% Step Time Lambda 82280000 1645600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12299e+03 1.19822e+04 2.27013e+01 6.73911e+01 -8.92670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35818e+04 -1.49269e+04 -1.22581e+05 3.03884e+04 -9.21921e+04 Temperature Pressure (bar) Constr. rmsd 2.97627e+02 -1.95248e+01 1.94046e-04 DD step 82284999 load imb.: force 22.8% Step Time Lambda 82285000 1645700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07198e+03 1.20423e+04 1.56751e+01 7.27061e+01 -9.00098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41260e+04 -1.49794e+04 -1.23912e+05 3.07655e+04 -9.31470e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 -9.81356e+00 2.04340e-04 DD step 82289999 load imb.: force 21.0% Step Time Lambda 82290000 1645800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91268e+03 1.18483e+04 2.41919e+01 6.46610e+01 -8.89470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34262e+04 -1.48851e+04 -1.22408e+05 3.06539e+04 -9.17545e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 -7.29937e+01 1.95168e-04 DD step 82294999 load imb.: force 23.5% Step Time Lambda 82295000 1645900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12839e+03 1.18478e+04 1.94187e+01 5.53479e+01 -8.88180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42571e+04 -1.51857e+04 -1.23210e+05 3.02889e+04 -9.29209e+04 Temperature Pressure (bar) Constr. rmsd 2.96653e+02 -7.77217e+00 1.95088e-04 DD step 82299999 load imb.: force 23.9% Step Time Lambda 82300000 1646000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97911e+03 1.17137e+04 1.67789e+01 6.68249e+01 -8.89206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36226e+04 -1.49306e+04 -1.22697e+05 3.00627e+04 -9.26347e+04 Temperature Pressure (bar) Constr. rmsd 2.94437e+02 -1.22934e+02 1.93360e-04 DD step 82304999 load imb.: force 21.6% Step Time Lambda 82305000 1646100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18219e+03 1.18062e+04 1.90253e+01 6.71494e+01 -8.91070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37582e+04 -1.50874e+04 -1.22878e+05 3.06431e+04 -9.22350e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 -2.80897e+01 1.87230e-04 DD step 82309999 load imb.: force 22.6% Step Time Lambda 82310000 1646200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05389e+03 1.19822e+04 1.77209e+01 5.38543e+01 -8.95151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42883e+04 -1.51519e+04 -1.23848e+05 3.12308e+04 -9.26168e+04 Temperature Pressure (bar) Constr. rmsd 3.05878e+02 1.81588e+01 2.08349e-04 DD step 82314999 load imb.: force 24.3% Step Time Lambda 82315000 1646300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91155e+03 1.21008e+04 8.97510e+00 4.62522e+01 -8.87795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43006e+04 -1.51517e+04 -1.23164e+05 3.07270e+04 -9.24372e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 1.07853e+01 2.01640e-04 DD step 82319999 load imb.: force 24.4% Step Time Lambda 82320000 1646400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01051e+03 1.19408e+04 1.00435e+01 5.42769e+01 -8.90987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37371e+04 -1.49500e+04 -1.22770e+05 3.07905e+04 -9.19796e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 -6.32387e+01 1.83438e-04 DD step 82324999 load imb.: force 27.6% Step Time Lambda 82325000 1646500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16921e+03 1.19931e+04 1.55818e+01 5.44095e+01 -8.89858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43957e+04 -1.52281e+04 -1.23377e+05 3.02262e+04 -9.31512e+04 Temperature Pressure (bar) Constr. rmsd 2.96039e+02 2.51853e+00 1.93356e-04 DD step 82329999 load imb.: force 24.4% Step Time Lambda 82330000 1646600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00271e+03 1.20064e+04 2.26833e+01 3.89217e+01 -8.91325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42814e+04 -1.49946e+04 -1.23338e+05 3.06763e+04 -9.26615e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 -4.56262e+01 1.96589e-04 DD step 82334999 load imb.: force 22.1% Step Time Lambda 82335000 1646700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05908e+03 1.20916e+04 2.13351e+01 4.88869e+01 -8.92055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.51406e+04 -1.23581e+05 3.03836e+04 -9.31978e+04 Temperature Pressure (bar) Constr. rmsd 2.97580e+02 -7.85730e-01 1.99688e-04 DD step 82339999 load imb.: force 22.8% Step Time Lambda 82340000 1646800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86572e+03 1.18578e+04 9.95728e+00 5.82745e+01 -8.89545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38048e+04 -1.50296e+04 -1.22997e+05 3.04856e+04 -9.25117e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 -2.57501e+01 1.91098e-04 DD step 82344999 load imb.: force 21.1% Step Time Lambda 82345000 1646900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97451e+03 1.19991e+04 1.05935e+01 5.68677e+01 -8.89000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48144e+04 -1.50526e+04 -1.23726e+05 3.07840e+04 -9.29419e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 9.00556e+01 1.94980e-04 DD step 82349999 load imb.: force 24.5% Step Time Lambda 82350000 1647000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99935e+03 1.18751e+04 1.31831e+01 4.20852e+01 -8.89618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38059e+04 -1.49425e+04 -1.22780e+05 3.04964e+04 -9.22840e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 7.87543e+01 2.00620e-04 DD step 82354999 load imb.: force 22.6% Step Time Lambda 82355000 1647100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06113e+03 1.17190e+04 1.46975e+01 8.48271e+01 -8.95795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44793e+04 -1.48811e+04 -1.24060e+05 3.03632e+04 -9.36969e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 1.80135e+01 1.95881e-04 DD step 82359999 load imb.: force 22.5% Step Time Lambda 82360000 1647200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95874e+03 1.18471e+04 7.18729e+00 7.97713e+01 -8.94280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34482e+04 -1.49707e+04 -1.22954e+05 3.03086e+04 -9.26455e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 3.74728e+01 1.98365e-04 DD step 82364999 load imb.: force 22.1% Step Time Lambda 82365000 1647300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09052e+03 1.20716e+04 1.11591e+01 7.99895e+01 -8.85063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39992e+04 -1.49618e+04 -1.22214e+05 3.07306e+04 -9.14835e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 1.15164e+02 1.88799e-04 DD step 82369999 load imb.: force 23.5% Step Time Lambda 82370000 1647400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92109e+03 1.15951e+04 1.97430e+01 5.72444e+01 -8.94087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34717e+04 -1.50244e+04 -1.23312e+05 3.07485e+04 -9.25631e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 1.22929e+01 1.95707e-04 DD step 82374999 load imb.: force 21.9% Step Time Lambda 82375000 1647500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01519e+03 1.19844e+04 2.02387e+01 6.21837e+01 -8.94075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40971e+04 -1.50694e+04 -1.23492e+05 3.07247e+04 -9.27673e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 -4.70699e+01 2.02403e-04 DD step 82379999 load imb.: force 21.2% Step Time Lambda 82380000 1647600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24554e+03 1.19234e+04 1.05436e+01 4.39789e+01 -8.86926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47070e+04 -1.51633e+04 -1.23340e+05 3.02570e+04 -9.30826e+04 Temperature Pressure (bar) Constr. rmsd 2.96340e+02 2.02244e+01 1.93774e-04 DD step 82384999 load imb.: force 26.6% Step Time Lambda 82385000 1647700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97373e+03 1.17574e+04 2.02581e+01 5.69149e+01 -8.92422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37721e+04 -1.50079e+04 -1.23214e+05 3.10994e+04 -9.21144e+04 Temperature Pressure (bar) Constr. rmsd 3.04591e+02 -9.49831e+00 1.88036e-04 DD step 82389999 load imb.: force 20.8% Step Time Lambda 82390000 1647800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11137e+03 1.18447e+04 2.58777e+01 5.23815e+01 -8.90486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35630e+04 -1.49105e+04 -1.22488e+05 3.05625e+04 -9.19253e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -8.74298e+01 2.00991e-04 DD step 82394999 load imb.: force 21.6% Step Time Lambda 82395000 1647900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95518e+03 1.19767e+04 1.34821e+01 6.85789e+01 -8.94701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38858e+04 -1.50983e+04 -1.23440e+05 3.00289e+04 -9.34113e+04 Temperature Pressure (bar) Constr. rmsd 2.94106e+02 -1.47684e+02 1.84437e-04 DD step 82399999 load imb.: force 22.6% Step Time Lambda 82400000 1648000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16086e+03 1.18548e+04 3.19521e+01 6.98325e+01 -8.93192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35116e+04 -1.49847e+04 -1.22698e+05 3.05461e+04 -9.21519e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 -5.20872e+01 1.98544e-04 DD step 82404999 load imb.: force 23.5% Step Time Lambda 82405000 1648100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26466e+03 1.20279e+04 1.81519e+01 4.11540e+01 -8.96225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45630e+04 -1.51838e+04 -1.24017e+05 3.07412e+04 -9.32762e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 -7.28826e+01 1.98909e-04 DD step 82409999 load imb.: force 25.2% Step Time Lambda 82410000 1648200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02256e+03 1.18529e+04 1.72635e+01 6.68556e+01 -8.90072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43020e+04 -1.50112e+04 -1.23361e+05 3.01664e+04 -9.31944e+04 Temperature Pressure (bar) Constr. rmsd 2.95453e+02 -1.03724e+01 1.98060e-04 DD step 82414999 load imb.: force 19.8% Step Time Lambda 82415000 1648300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14021e+03 1.20719e+04 1.69007e+01 5.28050e+01 -8.95849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36223e+04 -1.51048e+04 -1.23030e+05 3.09436e+04 -9.20865e+04 Temperature Pressure (bar) Constr. rmsd 3.03065e+02 -2.60263e+01 2.03432e-04 DD step 82419999 load imb.: force 23.2% Step Time Lambda 82420000 1648400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00744e+03 1.20256e+04 1.83471e+01 3.79583e+01 -8.92217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44355e+04 -1.51474e+04 -1.23715e+05 3.01812e+04 -9.35340e+04 Temperature Pressure (bar) Constr. rmsd 2.95598e+02 -3.51567e+01 1.86531e-04 DD step 82424999 load imb.: force 21.9% Step Time Lambda 82425000 1648500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02434e+03 1.19002e+04 4.41716e+01 3.75470e+01 -8.94176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37043e+04 -1.49795e+04 -1.23095e+05 3.04855e+04 -9.26095e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 5.54136e+00 1.95048e-04 DD step 82429999 load imb.: force 23.1% Step Time Lambda 82430000 1648600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01951e+03 1.19794e+04 1.14312e+01 6.79609e+01 -8.91536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43681e+04 -1.51965e+04 -1.23640e+05 3.10884e+04 -9.25515e+04 Temperature Pressure (bar) Constr. rmsd 3.04483e+02 -1.64868e+00 2.12401e-04 DD step 82434999 load imb.: force 19.6% Step Time Lambda 82435000 1648700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20051e+03 1.17926e+04 2.10868e+01 6.76116e+01 -8.96251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37923e+04 -1.49019e+04 -1.23237e+05 3.05475e+04 -9.26899e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -1.33499e+01 1.96225e-04 DD step 82439999 load imb.: force 23.4% Step Time Lambda 82440000 1648800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94960e+03 1.18524e+04 1.91498e+01 6.67596e+01 -8.94093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42159e+04 -1.49775e+04 -1.23715e+05 3.02943e+04 -9.34205e+04 Temperature Pressure (bar) Constr. rmsd 2.96705e+02 3.63707e+01 2.01016e-04 DD step 82444999 load imb.: force 23.3% Step Time Lambda 82445000 1648900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15094e+03 1.17300e+04 1.90711e+01 6.00328e+01 -8.96279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36045e+04 -1.49462e+04 -1.23218e+05 3.03530e+04 -9.28655e+04 Temperature Pressure (bar) Constr. rmsd 2.97280e+02 -7.63531e+01 1.89013e-04 DD step 82449999 load imb.: force 23.9% Step Time Lambda 82450000 1649000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18275e+03 1.20726e+04 2.08605e+01 4.54932e+01 -8.92965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42705e+04 -1.51051e+04 -1.23350e+05 3.04344e+04 -9.29160e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 -9.68093e+01 1.95940e-04 DD step 82454999 load imb.: force 24.3% Step Time Lambda 82455000 1649100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81757e+03 1.18988e+04 1.85266e+01 5.28981e+01 -8.87013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43108e+04 -1.50312e+04 -1.23256e+05 3.05570e+04 -9.26986e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 1.31123e+01 1.94506e-04 DD step 82459999 load imb.: force 21.6% Step Time Lambda 82460000 1649200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08703e+03 1.19075e+04 1.28187e+01 8.13997e+01 -8.94609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40225e+04 -1.49905e+04 -1.23385e+05 3.05379e+04 -9.28471e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 4.10715e+01 2.02567e-04 DD step 82464999 load imb.: force 21.8% Step Time Lambda 82465000 1649300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08500e+03 1.16520e+04 2.78314e+01 6.93724e+01 -8.90622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33018e+04 -1.49709e+04 -1.22501e+05 3.04070e+04 -9.20936e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 -3.14435e+01 1.84792e-04 DD step 82469999 load imb.: force 22.6% Step Time Lambda 82470000 1649400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97643e+03 1.19872e+04 1.63264e+01 6.44095e+01 -8.89712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48183e+04 -1.52884e+04 -1.24034e+05 3.09689e+04 -9.30647e+04 Temperature Pressure (bar) Constr. rmsd 3.03313e+02 -4.50088e+01 2.05549e-04 DD step 82474999 load imb.: force 22.3% Step Time Lambda 82475000 1649500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91319e+03 1.20180e+04 2.08171e+01 7.75329e+01 -8.86902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42649e+04 -1.50312e+04 -1.22957e+05 3.04803e+04 -9.24764e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 3.86099e+01 1.91535e-04 DD step 82479999 load imb.: force 20.1% Step Time Lambda 82480000 1649600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14834e+03 1.18272e+04 1.16186e+01 4.51369e+01 -8.93791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38316e+04 -1.50120e+04 -1.23190e+05 3.05611e+04 -9.26293e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 1.64758e+02 2.04101e-04 DD step 82484999 load imb.: force 22.4% Step Time Lambda 82485000 1649700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04022e+03 1.20377e+04 1.22548e+01 6.29471e+01 -8.89754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42708e+04 -1.51340e+04 -1.23227e+05 3.06488e+04 -9.25783e+04 Temperature Pressure (bar) Constr. rmsd 3.00177e+02 -2.39153e+01 2.03802e-04 DD step 82489999 load imb.: force 22.9% Step Time Lambda 82490000 1649800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98070e+03 1.21110e+04 1.51276e+01 6.53417e+01 -8.93072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43348e+04 -1.51136e+04 -1.23583e+05 3.02429e+04 -9.33405e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 -7.65116e+01 1.99136e-04 DD step 82494999 load imb.: force 20.3% Step Time Lambda 82495000 1649900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11501e+03 1.18946e+04 1.33076e+01 5.47593e+01 -8.95603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34669e+04 -1.49892e+04 -1.22939e+05 3.01130e+04 -9.28256e+04 Temperature Pressure (bar) Constr. rmsd 2.94930e+02 -5.32730e+01 1.91143e-04 DD step 82499999 load imb.: force 23.2% Step Time Lambda 82500000 1650000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95196e+03 1.21164e+04 2.75697e+01 5.36333e+01 -8.88104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47965e+04 -1.51661e+04 -1.23623e+05 3.08114e+04 -9.28120e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 -2.06160e+01 1.90771e-04 DD step 82504999 load imb.: force 19.9% Step Time Lambda 82505000 1650100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21977e+03 1.18514e+04 2.46371e+01 7.47817e+01 -8.93855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34177e+04 -1.50738e+04 -1.22706e+05 3.07898e+04 -9.19166e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 -5.02249e+01 2.11587e-04 DD step 82509999 load imb.: force 24.9% Step Time Lambda 82510000 1650200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08119e+03 1.17703e+04 1.24844e+01 5.92772e+01 -8.92062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38435e+04 -1.49099e+04 -1.23036e+05 3.09811e+04 -9.20551e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 6.66008e+01 1.97514e-04 DD step 82514999 load imb.: force 21.4% Step Time Lambda 82515000 1650300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03392e+03 1.18439e+04 1.40349e+01 6.67846e+01 -8.92284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40331e+04 -1.50404e+04 -1.23343e+05 3.08529e+04 -9.24903e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 2.29458e+01 1.95113e-04 DD step 82519999 load imb.: force 22.9% Step Time Lambda 82520000 1650400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08801e+03 1.21862e+04 1.94584e+01 4.88385e+01 -8.90165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41989e+04 -1.52400e+04 -1.23113e+05 3.05435e+04 -9.25693e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 -3.70730e+01 2.06449e-04 DD step 82524999 load imb.: force 22.7% Step Time Lambda 82525000 1650500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02235e+03 1.18646e+04 8.80775e+00 4.13570e+01 -8.93170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39924e+04 -1.49198e+04 -1.23292e+05 3.06018e+04 -9.26904e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 5.20249e+00 1.99948e-04 DD step 82529999 load imb.: force 20.4% Step Time Lambda 82530000 1650600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07233e+03 1.18731e+04 1.94832e+01 4.08668e+01 -8.88843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43950e+04 -1.50300e+04 -1.23303e+05 3.04855e+04 -9.28180e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 3.14933e+01 1.93910e-04 DD step 82534999 load imb.: force 24.7% Step Time Lambda 82535000 1650700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25497e+03 1.19417e+04 2.13731e+01 7.32483e+01 -8.96104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38755e+04 -1.50526e+04 -1.23247e+05 3.08914e+04 -9.23558e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 1.87925e+01 1.98713e-04 DD step 82539999 load imb.: force 22.4% Step Time Lambda 82540000 1650800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08569e+03 1.18825e+04 1.75738e+01 4.83417e+01 -8.94677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36764e+04 -1.49818e+04 -1.23092e+05 3.04160e+04 -9.26758e+04 Temperature Pressure (bar) Constr. rmsd 2.97898e+02 -2.13686e+01 1.97443e-04 DD step 82544999 load imb.: force 21.1% Step Time Lambda 82545000 1650900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89407e+03 1.18584e+04 1.32383e+01 5.25022e+01 -8.94669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37130e+04 -1.48903e+04 -1.23252e+05 3.08398e+04 -9.24122e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 5.61114e+01 1.87616e-04 DD step 82549999 load imb.: force 24.1% Step Time Lambda 82550000 1651000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91650e+03 1.18885e+04 1.59734e+01 6.78298e+01 -8.87077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42868e+04 -1.50227e+04 -1.23128e+05 3.06246e+04 -9.25037e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 1.39065e+02 1.98185e-04 DD step 82554999 load imb.: force 25.0% Step Time Lambda 82555000 1651100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96940e+03 1.18564e+04 2.01861e+01 5.68250e+01 -8.90909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38813e+04 -1.49744e+04 -1.23044e+05 3.02486e+04 -9.27952e+04 Temperature Pressure (bar) Constr. rmsd 2.96258e+02 3.22145e+00 1.86744e-04 DD step 82559999 load imb.: force 22.8% Step Time Lambda 82560000 1651200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06721e+03 1.17535e+04 3.01834e+01 5.86916e+01 -8.95484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38777e+04 -1.49194e+04 -1.23436e+05 3.04237e+04 -9.30123e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 -2.22065e+01 1.96344e-04 DD step 82564999 load imb.: force 22.3% Step Time Lambda 82565000 1651300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00000e+03 1.18139e+04 1.73470e+01 4.99676e+01 -8.91670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37614e+04 -1.48859e+04 -1.22933e+05 3.11039e+04 -9.18292e+04 Temperature Pressure (bar) Constr. rmsd 3.04635e+02 -4.74723e+01 1.90736e-04 DD step 82569999 load imb.: force 20.9% Step Time Lambda 82570000 1651400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00430e+03 1.18192e+04 1.02692e+01 6.20533e+01 -8.89999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38355e+04 -1.49757e+04 -1.22915e+05 3.04080e+04 -9.25072e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 -4.51085e+01 1.90680e-04 DD step 82574999 load imb.: force 22.2% Step Time Lambda 82575000 1651500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25544e+03 1.19756e+04 1.40357e+01 4.68316e+01 -8.92415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43653e+04 -1.52306e+04 -1.23545e+05 3.09151e+04 -9.26304e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 -4.00525e+00 2.00029e-04 DD step 82579999 load imb.: force 20.7% Step Time Lambda 82580000 1651600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08108e+03 1.17630e+04 7.24619e+00 7.00279e+01 -8.93959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39034e+04 -1.50241e+04 -1.23402e+05 3.07656e+04 -9.26364e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 -1.57336e+01 1.95744e-04 DD step 82584999 load imb.: force 21.4% Step Time Lambda 82585000 1651700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06023e+03 1.19076e+04 1.83499e+01 5.74655e+01 -8.95986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39948e+04 -1.49843e+04 -1.23534e+05 3.07168e+04 -9.28173e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 9.02628e+01 1.92409e-04 DD step 82589999 load imb.: force 22.6% Step Time Lambda 82590000 1651800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11226e+03 1.16646e+04 1.14475e+01 6.19698e+01 -8.87892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38822e+04 -1.48616e+04 -1.22683e+05 3.06651e+04 -9.20176e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 1.97375e+01 2.06957e-04 DD step 82594999 load imb.: force 21.8% Step Time Lambda 82595000 1651900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06988e+03 1.19218e+04 1.25962e+01 5.59748e+01 -8.90652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43581e+04 -1.50580e+04 -1.23421e+05 3.08036e+04 -9.26175e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 1.18607e+01 2.05562e-04 DD step 82599999 load imb.: force 19.7% Step Time Lambda 82600000 1652000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98016e+03 1.18855e+04 1.74847e+01 5.36305e+01 -8.94455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36741e+04 -1.51260e+04 -1.23309e+05 3.10148e+04 -9.22940e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 -5.34364e+01 1.87842e-04 DD step 82604999 load imb.: force 22.2% Step Time Lambda 82605000 1652100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11830e+03 1.19593e+04 2.73911e+01 6.37674e+01 -8.97630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36381e+04 -1.49575e+04 -1.23190e+05 3.04169e+04 -9.27730e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 -3.15036e+00 1.91749e-04 DD step 82609999 load imb.: force 24.1% Step Time Lambda 82610000 1652200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07623e+03 1.18925e+04 9.56442e+00 7.25591e+01 -8.93829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40361e+04 -1.50616e+04 -1.23430e+05 3.07443e+04 -9.26855e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 -1.54150e+01 1.97188e-04 DD step 82614999 load imb.: force 21.7% Step Time Lambda 82615000 1652300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01290e+03 1.19764e+04 1.43143e+01 7.33826e+01 -8.91910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40894e+04 -1.50540e+04 -1.23257e+05 3.07898e+04 -9.24677e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -9.25782e+01 1.98809e-04 DD step 82619999 load imb.: force 22.5% Step Time Lambda 82620000 1652400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97139e+03 1.17378e+04 1.79865e+01 4.48721e+01 -8.93835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35147e+04 -1.47992e+04 -1.22925e+05 3.03141e+04 -9.26113e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 -1.09364e+02 1.96960e-04 DD step 82624999 load imb.: force 23.7% Step Time Lambda 82625000 1652500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07237e+03 1.19786e+04 2.53915e+01 4.07095e+01 -8.91998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37130e+04 -1.50761e+04 -1.22872e+05 3.09156e+04 -9.19562e+04 Temperature Pressure (bar) Constr. rmsd 3.02791e+02 6.27935e+00 1.96046e-04 DD step 82629999 load imb.: force 19.9% Step Time Lambda 82630000 1652600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16395e+03 1.19227e+04 1.68354e+01 4.81501e+01 -8.94634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41918e+04 -1.50491e+04 -1.23553e+05 3.04460e+04 -9.31066e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 -1.27320e+01 1.92616e-04 DD step 82634999 load imb.: force 24.5% Step Time Lambda 82635000 1652700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13042e+03 1.19173e+04 2.91235e+01 7.03644e+01 -8.90515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38054e+04 -1.50145e+04 -1.22724e+05 3.04554e+04 -9.22687e+04 Temperature Pressure (bar) Constr. rmsd 2.98284e+02 7.52978e+01 1.88396e-04 DD step 82639999 load imb.: force 19.8% Step Time Lambda 82640000 1652800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96239e+03 1.18756e+04 1.03138e+01 5.88220e+01 -8.89214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38635e+04 -1.49232e+04 -1.22801e+05 2.97899e+04 -9.30112e+04 Temperature Pressure (bar) Constr. rmsd 2.91765e+02 7.58813e+01 1.79635e-04 DD step 82644999 load imb.: force 19.1% Step Time Lambda 82645000 1652900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98815e+03 1.19173e+04 1.59044e+01 5.85781e+01 -8.94358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36431e+04 -1.48434e+04 -1.22942e+05 3.03391e+04 -9.26033e+04 Temperature Pressure (bar) Constr. rmsd 2.97144e+02 -4.22906e+01 1.90458e-04 DD step 82649999 load imb.: force 24.0% Step Time Lambda 82650000 1653000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85267e+03 1.19494e+04 1.67027e+01 4.73933e+01 -8.84903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42293e+04 -1.49712e+04 -1.22825e+05 3.05942e+04 -9.22305e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 2.75012e+01 1.99455e-04 DD step 82654999 load imb.: force 20.9% Step Time Lambda 82655000 1653100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94803e+03 1.20310e+04 1.65269e+01 5.18665e+01 -8.98570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36191e+04 -1.50219e+04 -1.23450e+05 3.07332e+04 -9.27173e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 -5.84195e+01 1.94158e-04 DD step 82659999 load imb.: force 22.3% Step Time Lambda 82660000 1653200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09178e+03 1.19430e+04 1.60922e+01 5.42967e+01 -8.97633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33215e+04 -1.49743e+04 -1.22954e+05 3.05794e+04 -9.23746e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 -2.95145e+01 1.98255e-04 DD step 82664999 load imb.: force 24.6% Step Time Lambda 82665000 1653300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24359e+03 1.20439e+04 1.02220e+01 5.72716e+01 -8.97401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42040e+04 -1.50960e+04 -1.23685e+05 3.10523e+04 -9.26328e+04 Temperature Pressure (bar) Constr. rmsd 3.04130e+02 -7.67168e+01 2.07956e-04 DD step 82669999 load imb.: force 22.6% Step Time Lambda 82670000 1653400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14609e+03 1.18869e+04 1.93847e+01 4.93287e+01 -8.92077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37249e+04 -1.50526e+04 -1.22884e+05 3.09958e+04 -9.18877e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 6.60536e+01 2.07272e-04 DD step 82674999 load imb.: force 26.4% Step Time Lambda 82675000 1653500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01171e+03 1.19446e+04 1.32675e+01 7.27521e+01 -8.88219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42661e+04 -1.50690e+04 -1.23115e+05 3.03837e+04 -9.27310e+04 Temperature Pressure (bar) Constr. rmsd 2.97581e+02 -3.07848e+01 2.04295e-04 DD step 82679999 load imb.: force 19.9% Step Time Lambda 82680000 1653600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05499e+03 1.19185e+04 1.75630e+01 6.71496e+01 -8.94876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42458e+04 -1.50429e+04 -1.23718e+05 3.02650e+04 -9.34531e+04 Temperature Pressure (bar) Constr. rmsd 2.96419e+02 9.28430e+01 1.94691e-04 DD step 82684999 load imb.: force 22.0% Step Time Lambda 82685000 1653700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05805e+03 1.19844e+04 1.42861e+01 6.99334e+01 -8.85892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.50972e+04 -1.22975e+05 3.07199e+04 -9.22555e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 1.75166e+01 1.99083e-04 DD step 82689999 load imb.: force 22.0% Step Time Lambda 82690000 1653800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00222e+03 1.19849e+04 1.70440e+01 6.32903e+01 -9.01740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31708e+04 -1.49800e+04 -1.23257e+05 3.03411e+04 -9.29162e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 -8.65628e+01 1.91793e-04 DD step 82694999 load imb.: force 22.8% Step Time Lambda 82695000 1653900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96771e+03 1.17425e+04 7.03387e+00 7.90751e+01 -8.91037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38886e+04 -1.50577e+04 -1.23254e+05 3.06556e+04 -9.25980e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 -5.74164e+01 2.01063e-04 DD step 82699999 load imb.: force 24.4% Step Time Lambda 82700000 1654000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12169e+03 1.22489e+04 1.39559e+01 6.48797e+01 -8.92673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43548e+04 -1.52586e+04 -1.23431e+05 3.14325e+04 -9.19988e+04 Temperature Pressure (bar) Constr. rmsd 3.07853e+02 -5.50812e+01 2.01491e-04 DD step 82704999 load imb.: force 20.2% Step Time Lambda 82705000 1654100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05749e+03 1.18409e+04 1.94648e+01 5.79893e+01 -8.94681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39147e+04 -1.49486e+04 -1.23356e+05 3.06814e+04 -9.26743e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 -3.31062e+01 1.94736e-04 DD step 82709999 load imb.: force 24.1% Step Time Lambda 82710000 1654200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02355e+03 1.20540e+04 2.10969e+01 5.37244e+01 -8.86922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42050e+04 -1.49903e+04 -1.22735e+05 3.09346e+04 -9.18006e+04 Temperature Pressure (bar) Constr. rmsd 3.02977e+02 -1.61748e+01 1.94195e-04 Writing checkpoint, step 82714015 at Fri Apr 3 11:23:43 2015 DD step 82714999 load imb.: force 22.1% Step Time Lambda 82715000 1654300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91219e+03 1.20576e+04 1.14699e+01 6.37740e+01 -8.93004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37635e+04 -1.49963e+04 -1.23015e+05 3.07626e+04 -9.22526e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 -1.17709e+02 1.85070e-04 DD step 82719999 load imb.: force 23.7% Step Time Lambda 82720000 1654400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05962e+03 1.19586e+04 2.71653e+01 7.43190e+01 -8.94784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37044e+04 -1.50509e+04 -1.23114e+05 3.01128e+04 -9.30012e+04 Temperature Pressure (bar) Constr. rmsd 2.94928e+02 2.45431e+01 1.88668e-04 DD step 82724999 load imb.: force 21.6% Step Time Lambda 82725000 1654500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11609e+03 1.19559e+04 3.21864e+01 6.68353e+01 -8.98126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40004e+04 -1.50610e+04 -1.23703e+05 3.07442e+04 -9.29588e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 4.97890e+01 2.02735e-04 DD step 82729999 load imb.: force 20.4% Step Time Lambda 82730000 1654600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15172e+03 1.19823e+04 2.59395e+01 5.32815e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42857e+04 -1.51187e+04 -1.23542e+05 3.06202e+04 -9.29223e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 -8.30906e+01 1.95486e-04 DD step 82734999 load imb.: force 20.8% Step Time Lambda 82735000 1654700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99885e+03 1.19442e+04 1.98601e+01 4.51197e+01 -8.90942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44648e+04 -1.50383e+04 -1.23589e+05 3.04101e+04 -9.31791e+04 Temperature Pressure (bar) Constr. rmsd 2.97840e+02 4.79018e+01 1.94193e-04 DD step 82739999 load imb.: force 20.6% Step Time Lambda 82740000 1654800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94542e+03 1.19305e+04 2.37324e+01 6.82876e+01 -8.98593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38695e+04 -1.49700e+04 -1.23731e+05 3.11216e+04 -9.26092e+04 Temperature Pressure (bar) Constr. rmsd 3.04808e+02 2.82673e+01 2.04994e-04 DD step 82744999 load imb.: force 24.8% Step Time Lambda 82745000 1654900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00693e+03 1.20472e+04 9.03575e+00 3.76052e+01 -8.89869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40583e+04 -1.51165e+04 -1.23061e+05 3.10867e+04 -9.19743e+04 Temperature Pressure (bar) Constr. rmsd 3.04466e+02 5.00402e+01 2.18005e-04 DD step 82749999 load imb.: force 22.7% Step Time Lambda 82750000 1655000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97433e+03 1.18205e+04 1.26736e+01 5.31821e+01 -8.93055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29765e+04 -1.48180e+04 -1.22239e+05 3.01825e+04 -9.20568e+04 Temperature Pressure (bar) Constr. rmsd 2.95611e+02 -5.08376e+01 1.97322e-04 DD step 82754999 load imb.: force 23.3% Step Time Lambda 82755000 1655100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05569e+03 1.18675e+04 1.59112e+01 7.33632e+01 -8.91395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40641e+04 -1.50290e+04 -1.23220e+05 3.05870e+04 -9.26331e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 6.45279e+01 1.88909e-04 DD step 82759999 load imb.: force 19.8% Step Time Lambda 82760000 1655200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05638e+03 1.17296e+04 1.33211e+01 7.11796e+01 -8.92608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35231e+04 -1.49166e+04 -1.22830e+05 3.03707e+04 -9.24593e+04 Temperature Pressure (bar) Constr. rmsd 2.97453e+02 2.72625e+01 1.93923e-04 DD step 82764999 load imb.: force 21.2% Step Time Lambda 82765000 1655300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96369e+03 1.18269e+04 1.87995e+01 7.02887e+01 -8.98516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38250e+04 -1.50489e+04 -1.23846e+05 3.10728e+04 -9.27731e+04 Temperature Pressure (bar) Constr. rmsd 3.04330e+02 -2.44378e+01 2.02992e-04 DD step 82769999 load imb.: force 23.0% Step Time Lambda 82770000 1655400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90438e+03 1.19304e+04 1.65444e+01 5.62291e+01 -8.90119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47212e+04 -1.51556e+04 -1.23981e+05 3.06860e+04 -9.32953e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 6.36397e+01 2.00763e-04 DD step 82774999 load imb.: force 19.9% Step Time Lambda 82775000 1655500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06723e+03 1.16897e+04 3.37851e+01 5.41357e+01 -8.92019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39909e+04 -1.48807e+04 -1.23229e+05 3.07776e+04 -9.24510e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 8.76185e+01 1.98451e-04 DD step 82779999 load imb.: force 22.0% Step Time Lambda 82780000 1655600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98150e+03 1.19351e+04 2.26101e+01 6.50052e+01 -8.98831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33739e+04 -1.48755e+04 -1.23128e+05 3.04889e+04 -9.26394e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 -1.22739e+02 1.91129e-04 DD step 82784999 load imb.: force 20.7% Step Time Lambda 82785000 1655700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01628e+03 1.19441e+04 1.68829e+01 7.56049e+01 -8.98070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38923e+04 -1.50675e+04 -1.23714e+05 3.05880e+04 -9.31261e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 2.43595e+01 1.83219e-04 DD step 82789999 load imb.: force 25.6% Step Time Lambda 82790000 1655800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20522e+03 1.20301e+04 9.87461e+00 8.85761e+01 -8.92065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37826e+04 -1.51061e+04 -1.22761e+05 3.08141e+04 -9.19473e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 8.18795e+01 1.90100e-04 DD step 82794999 load imb.: force 21.9% Step Time Lambda 82795000 1655900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09773e+03 1.19319e+04 2.91625e+01 5.97969e+01 -8.94629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39074e+04 -1.50174e+04 -1.23269e+05 3.07744e+04 -9.24949e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 -4.21136e+01 2.04280e-04 DD step 82799999 load imb.: force 23.8% Step Time Lambda 82800000 1656000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06753e+03 1.19879e+04 1.20730e+01 5.92192e+01 -8.98371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35512e+04 -1.50797e+04 -1.23341e+05 3.06325e+04 -9.27088e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -1.98816e+01 2.14821e-04 DD step 82804999 load imb.: force 21.1% Step Time Lambda 82805000 1656100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27392e+03 1.17624e+04 8.87699e+00 6.15547e+01 -8.99707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36048e+04 -1.50866e+04 -1.23555e+05 3.07663e+04 -9.27890e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 -6.87490e+01 1.99947e-04 DD step 82809999 load imb.: force 20.2% Step Time Lambda 82810000 1656200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10274e+03 1.17756e+04 9.54395e+00 7.08576e+01 -8.98652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39852e+04 -1.49610e+04 -1.23853e+05 3.06450e+04 -9.32076e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -9.73899e+00 1.82959e-04 DD step 82814999 load imb.: force 19.3% Step Time Lambda 82815000 1656300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99744e+03 1.18804e+04 2.12534e+01 5.44050e+01 -8.89250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.49671e+04 -1.23364e+05 3.06821e+04 -9.26823e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 -5.10254e+01 1.96585e-04 DD step 82819999 load imb.: force 22.7% Step Time Lambda 82820000 1656400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05612e+03 1.18938e+04 2.71258e+01 8.23711e+01 -8.99722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43601e+04 -1.50547e+04 -1.24328e+05 3.05610e+04 -9.37665e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 -7.76179e+00 1.89525e-04 DD step 82824999 load imb.: force 21.5% Step Time Lambda 82825000 1656500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90293e+03 1.19166e+04 1.62212e+01 6.20210e+01 -8.93315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40276e+04 -1.50475e+04 -1.23509e+05 3.05931e+04 -9.29157e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 5.24692e+00 1.89211e-04 DD step 82829999 load imb.: force 22.9% Step Time Lambda 82830000 1656600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19726e+03 1.17872e+04 2.14918e+01 5.60361e+01 -8.96181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35851e+04 -1.51239e+04 -1.23265e+05 3.06016e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 -3.52752e+01 1.98381e-04 DD step 82834999 load imb.: force 23.6% Step Time Lambda 82835000 1656700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21221e+03 1.17346e+04 2.57806e+01 6.19414e+01 -8.95779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35429e+04 -1.49729e+04 -1.23059e+05 3.06795e+04 -9.23797e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 -7.78468e+01 1.94565e-04 DD step 82839999 load imb.: force 22.1% Step Time Lambda 82840000 1656800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93257e+03 1.17434e+04 1.32398e+01 5.33536e+01 -8.94351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39419e+04 -1.49519e+04 -1.23586e+05 3.08236e+04 -9.27627e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 -1.22698e+02 1.95329e-04 DD step 82844999 load imb.: force 22.6% Step Time Lambda 82845000 1656900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01721e+03 1.18738e+04 2.41140e+01 7.31811e+01 -8.98305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.49136e+04 -1.23839e+05 3.07359e+04 -9.31029e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 -2.48412e+01 1.82162e-04 DD step 82849999 load imb.: force 21.4% Step Time Lambda 82850000 1657000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00229e+03 1.17793e+04 2.07461e+01 5.83516e+01 -8.94018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.51012e+04 -1.24087e+05 3.12532e+04 -9.28342e+04 Temperature Pressure (bar) Constr. rmsd 3.06097e+02 -5.39655e+00 1.95807e-04 DD step 82854999 load imb.: force 20.8% Step Time Lambda 82855000 1657100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93005e+03 1.19999e+04 1.42161e+01 6.50698e+01 -8.92774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43540e+04 -1.50662e+04 -1.23688e+05 3.07507e+04 -9.29377e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 8.24094e+00 1.97408e-04 DD step 82859999 load imb.: force 24.6% Step Time Lambda 82860000 1657200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16251e+03 1.17325e+04 1.82576e+01 7.46039e+01 -8.98312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37229e+04 -1.49993e+04 -1.23565e+05 3.13089e+04 -9.22565e+04 Temperature Pressure (bar) Constr. rmsd 3.06643e+02 1.06251e+01 2.06376e-04 DD step 82864999 load imb.: force 20.5% Step Time Lambda 82865000 1657300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91748e+03 1.18695e+04 2.06912e+01 7.24804e+01 -8.94012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35996e+04 -1.48688e+04 -1.22989e+05 3.08222e+04 -9.21673e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 4.04912e+01 1.97018e-04 DD step 82869999 load imb.: force 20.8% Step Time Lambda 82870000 1657400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15600e+03 1.18028e+04 2.08649e+01 6.47323e+01 -8.96239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37622e+04 -1.49920e+04 -1.23334e+05 3.03510e+04 -9.29826e+04 Temperature Pressure (bar) Constr. rmsd 2.97261e+02 4.95146e+01 1.88943e-04 DD step 82874999 load imb.: force 23.4% Step Time Lambda 82875000 1657500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16846e+03 1.20164e+04 1.07389e+01 5.19347e+01 -8.96828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43908e+04 -1.52703e+04 -1.24096e+05 3.01137e+04 -9.39827e+04 Temperature Pressure (bar) Constr. rmsd 2.94937e+02 -5.52165e+01 1.89821e-04 DD step 82879999 load imb.: force 22.3% Step Time Lambda 82880000 1657600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15475e+03 1.19632e+04 2.01004e+01 4.56531e+01 -8.95418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46208e+04 -1.51343e+04 -1.24113e+05 3.08708e+04 -9.32423e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 4.86335e+01 2.05580e-04 DD step 82884999 load imb.: force 20.7% Step Time Lambda 82885000 1657700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89740e+03 1.18414e+04 1.17903e+01 5.97039e+01 -8.90478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38158e+04 -1.48653e+04 -1.22919e+05 3.03428e+04 -9.25758e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 8.94332e+01 1.96740e-04 DD step 82889999 load imb.: force 20.8% Step Time Lambda 82890000 1657800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10700e+03 1.19047e+04 2.36319e+01 4.41121e+01 -8.91754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37119e+04 -1.50556e+04 -1.22864e+05 3.00092e+04 -9.28543e+04 Temperature Pressure (bar) Constr. rmsd 2.93913e+02 1.03844e+02 1.95403e-04 DD step 82894999 load imb.: force 20.2% Step Time Lambda 82895000 1657900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16566e+03 1.21048e+04 2.23566e+01 6.57548e+01 -8.91630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44678e+04 -1.51402e+04 -1.23412e+05 3.09288e+04 -9.24837e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 -1.55745e+01 2.00321e-04 DD step 82899999 load imb.: force 23.9% Step Time Lambda 82900000 1658000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01702e+03 1.19525e+04 1.18320e+01 6.22529e+01 -8.92936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46938e+04 -1.52171e+04 -1.24161e+05 3.05200e+04 -9.36409e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -5.88738e+01 2.04209e-04 DD step 82904999 load imb.: force 22.7% Step Time Lambda 82905000 1658100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89177e+03 1.18770e+04 3.09886e+01 6.57255e+01 -8.90662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32507e+04 -1.49957e+04 -1.22447e+05 3.07393e+04 -9.17078e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 5.44977e+01 1.91022e-04 DD step 82909999 load imb.: force 23.7% Step Time Lambda 82910000 1658200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18441e+03 1.18315e+04 2.02173e+01 6.77092e+01 -8.93715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35815e+04 -1.50270e+04 -1.22876e+05 3.07638e+04 -9.21124e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 -1.73292e+00 1.96357e-04 DD step 82914999 load imb.: force 20.2% Step Time Lambda 82915000 1658300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23245e+03 1.18981e+04 2.94030e+01 5.64534e+01 -8.97496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39111e+04 -1.51040e+04 -1.23548e+05 3.06374e+04 -9.29109e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 5.50163e+01 1.84640e-04 DD step 82919999 load imb.: force 23.1% Step Time Lambda 82920000 1658400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04880e+03 1.18453e+04 2.10106e+01 6.09998e+01 -8.97075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33842e+04 -1.47968e+04 -1.22912e+05 3.05459e+04 -9.23665e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 3.16267e+01 2.00405e-04 DD step 82924999 load imb.: force 22.7% Step Time Lambda 82925000 1658500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90747e+03 1.20643e+04 1.12239e+01 9.05157e+01 -8.93399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46244e+04 -1.50494e+04 -1.23940e+05 3.04082e+04 -9.35320e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 3.25244e+00 1.89124e-04 DD step 82929999 load imb.: force 20.7% Step Time Lambda 82930000 1658600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04244e+03 1.20046e+04 1.92237e+01 7.89996e+01 -8.96538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46844e+04 -1.52063e+04 -1.24399e+05 3.04996e+04 -9.38996e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 -9.20602e+01 1.99179e-04 DD step 82934999 load imb.: force 19.4% Step Time Lambda 82935000 1658700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20589e+03 1.17600e+04 1.94322e+01 7.94817e+01 -8.96682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35333e+04 -1.49573e+04 -1.23094e+05 3.06775e+04 -9.24165e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 3.35757e+00 2.05085e-04 DD step 82939999 load imb.: force 20.0% Step Time Lambda 82940000 1658800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12736e+03 1.17981e+04 1.63153e+01 3.98078e+01 -8.91784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43038e+04 -1.49179e+04 -1.23418e+05 3.08463e+04 -9.25721e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 2.91331e+01 1.90036e-04 DD step 82944999 load imb.: force 22.1% Step Time Lambda 82945000 1658900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12281e+03 1.19651e+04 1.37389e+01 4.43965e+01 -8.92158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45992e+04 -1.51300e+04 -1.23799e+05 3.05116e+04 -9.32873e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 2.59901e+01 2.05766e-04 DD step 82949999 load imb.: force 21.9% Step Time Lambda 82950000 1659000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09809e+03 1.17913e+04 1.75893e+01 5.25460e+01 -8.96844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37867e+04 -1.49198e+04 -1.23431e+05 3.02101e+04 -9.32213e+04 Temperature Pressure (bar) Constr. rmsd 2.95881e+02 -4.53873e+01 1.87593e-04 DD step 82954999 load imb.: force 19.1% Step Time Lambda 82955000 1659100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16490e+03 1.19359e+04 1.17088e+01 5.37030e+01 -8.91858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40729e+04 -1.50456e+04 -1.23138e+05 3.08520e+04 -9.22861e+04 Temperature Pressure (bar) Constr. rmsd 3.02167e+02 -1.87581e+01 1.95143e-04 DD step 82959999 load imb.: force 20.9% Step Time Lambda 82960000 1659200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99261e+03 1.21179e+04 1.45418e+01 7.50162e+01 -8.92562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43132e+04 -1.50636e+04 -1.23433e+05 3.06895e+04 -9.27434e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 5.07749e+01 2.05180e-04 DD step 82964999 load imb.: force 20.6% Step Time Lambda 82965000 1659300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09886e+03 1.18983e+04 2.04889e+01 6.52623e+01 -9.02034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40034e+04 -1.50881e+04 -1.24212e+05 3.08056e+04 -9.34064e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 -2.67399e+01 1.98209e-04 DD step 82969999 load imb.: force 22.1% Step Time Lambda 82970000 1659400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14603e+03 1.19988e+04 1.50215e+01 5.82375e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.51774e+04 -1.24050e+05 3.06514e+04 -9.33983e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 5.90154e+01 1.95350e-04 DD step 82974999 load imb.: force 21.3% Step Time Lambda 82975000 1659500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05318e+03 1.22392e+04 1.40438e+01 4.56288e+01 -8.95079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40760e+04 -1.51167e+04 -1.23349e+05 3.06830e+04 -9.26655e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 5.29128e+01 1.99590e-04 DD step 82979999 load imb.: force 21.9% Step Time Lambda 82980000 1659600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93911e+03 1.17447e+04 2.18734e+01 4.77939e+01 -8.92082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34228e+04 -1.50218e+04 -1.22899e+05 3.06683e+04 -9.22310e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 -2.89186e+01 2.03025e-04 DD step 82984999 load imb.: force 25.1% Step Time Lambda 82985000 1659700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15075e+03 1.19364e+04 2.74228e+01 4.24102e+01 -8.90627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43044e+04 -1.51168e+04 -1.23327e+05 3.04850e+04 -9.28420e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 -2.72688e+01 2.01332e-04 DD step 82989999 load imb.: force 20.8% Step Time Lambda 82990000 1659800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13460e+03 1.19410e+04 1.42362e+01 7.48635e+01 -8.94771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38144e+04 -1.50548e+04 -1.23182e+05 3.09800e+04 -9.22016e+04 Temperature Pressure (bar) Constr. rmsd 3.03422e+02 1.05434e+02 2.08164e-04 DD step 82994999 load imb.: force 25.8% Step Time Lambda 82995000 1659900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11752e+03 1.17400e+04 9.76518e+00 5.46939e+01 -8.96088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39807e+04 -1.50994e+04 -1.23767e+05 3.05247e+04 -9.32423e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 -2.94491e+01 1.91469e-04 DD step 82999999 load imb.: force 23.2% Step Time Lambda 83000000 1660000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95701e+03 1.18852e+04 1.42085e+01 7.03703e+01 -8.90285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39845e+04 -1.49814e+04 -1.23068e+05 3.07770e+04 -9.22907e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 2.40525e+01 2.07110e-04 DD step 83004999 load imb.: force 22.0% Step Time Lambda 83005000 1660100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21429e+03 1.20273e+04 2.51561e+01 6.86797e+01 -9.02776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35911e+04 -1.50045e+04 -1.23538e+05 3.11939e+04 -9.23439e+04 Temperature Pressure (bar) Constr. rmsd 3.05517e+02 -6.90151e+01 1.97724e-04 DD step 83009999 load imb.: force 22.5% Step Time Lambda 83010000 1660200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16395e+03 1.18325e+04 1.28291e+01 7.07307e+01 -8.92747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39502e+04 -1.49444e+04 -1.23089e+05 3.04889e+04 -9.26004e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 -2.77263e+01 1.84050e-04 DD step 83014999 load imb.: force 22.4% Step Time Lambda 83015000 1660300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10235e+03 1.17420e+04 1.56625e+01 6.93244e+01 -8.96383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36555e+04 -1.50166e+04 -1.23381e+05 3.02786e+04 -9.31025e+04 Temperature Pressure (bar) Constr. rmsd 2.96552e+02 -1.98864e+01 1.93116e-04 DD step 83019999 load imb.: force 24.0% Step Time Lambda 83020000 1660400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81075e+03 1.21840e+04 1.34736e+01 6.90499e+01 -8.88634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39367e+04 -1.51062e+04 -1.22829e+05 3.08284e+04 -9.20007e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 -1.91657e+01 2.03238e-04 DD step 83024999 load imb.: force 21.3% Step Time Lambda 83025000 1660500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05813e+03 1.19224e+04 1.75102e+01 6.05485e+01 -8.93304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38633e+04 -1.50455e+04 -1.23181e+05 3.08205e+04 -9.23601e+04 Temperature Pressure (bar) Constr. rmsd 3.01860e+02 4.73147e+01 1.98329e-04 DD step 83029999 load imb.: force 19.2% Step Time Lambda 83030000 1660600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37078e+03 1.19003e+04 1.39568e+01 4.27136e+01 -8.95642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.52306e+04 -1.23454e+05 3.06612e+04 -9.27926e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 -6.78269e+01 2.04651e-04 DD step 83034999 load imb.: force 26.5% Step Time Lambda 83035000 1660700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96934e+03 1.17169e+04 9.74139e+00 5.79649e+01 -8.96114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39065e+04 -1.49244e+04 -1.23688e+05 3.07771e+04 -9.29112e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 -2.77189e+01 1.86502e-04 DD step 83039999 load imb.: force 22.1% Step Time Lambda 83040000 1660800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11099e+03 1.16933e+04 1.76674e+01 8.17282e+01 -8.89223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36466e+04 -1.49685e+04 -1.22634e+05 3.03070e+04 -9.23267e+04 Temperature Pressure (bar) Constr. rmsd 2.96830e+02 -4.98784e+00 1.86388e-04 DD step 83044999 load imb.: force 22.3% Step Time Lambda 83045000 1660900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07113e+03 1.20498e+04 2.23481e+01 6.06326e+01 -8.88018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38335e+04 -1.51192e+04 -1.22551e+05 3.09931e+04 -9.15575e+04 Temperature Pressure (bar) Constr. rmsd 3.03550e+02 3.00406e+01 1.94573e-04 DD step 83049999 load imb.: force 23.4% Step Time Lambda 83050000 1661000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06759e+03 1.18274e+04 1.40576e+01 4.97587e+01 -8.89212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43675e+04 -1.50700e+04 -1.23400e+05 3.07739e+04 -9.26260e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 -2.31176e+01 2.11843e-04 DD step 83054999 load imb.: force 21.1% Step Time Lambda 83055000 1661100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09779e+03 1.19937e+04 1.10727e+01 3.08240e+01 -8.95225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41984e+04 -1.51684e+04 -1.23756e+05 3.06828e+04 -9.30730e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 4.12456e+01 2.09395e-04 DD step 83059999 load imb.: force 23.4% Step Time Lambda 83060000 1661200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94295e+03 1.17146e+04 1.55148e+01 5.78697e+01 -8.99711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32965e+04 -1.47960e+04 -1.23333e+05 3.07399e+04 -9.25928e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 -4.97957e+00 1.93256e-04 DD step 83064999 load imb.: force 22.1% Step Time Lambda 83065000 1661300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19006e+03 1.19936e+04 2.13171e+01 5.36413e+01 -8.89189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40253e+04 -1.51473e+04 -1.22833e+05 3.06567e+04 -9.21763e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 -1.04043e+02 2.01159e-04 DD step 83069999 load imb.: force 22.7% Step Time Lambda 83070000 1661400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17850e+03 1.19450e+04 1.33523e+01 6.77053e+01 -8.95427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43908e+04 -1.51634e+04 -1.23892e+05 3.06851e+04 -9.32073e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -7.65465e+00 1.95043e-04 DD step 83074999 load imb.: force 23.7% Step Time Lambda 83075000 1661500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08386e+03 1.17900e+04 6.01414e+00 7.08169e+01 -8.97600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39636e+04 -1.48099e+04 -1.23583e+05 3.09194e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 3.02828e+02 -4.67695e+01 1.92552e-04 DD step 83079999 load imb.: force 21.9% Step Time Lambda 83080000 1661600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10653e+03 1.17001e+04 2.57457e+01 5.42188e+01 -9.00567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34812e+04 -1.47614e+04 -1.23413e+05 3.08777e+04 -9.25349e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 7.90842e+01 1.95664e-04 DD step 83084999 load imb.: force 19.5% Step Time Lambda 83085000 1661700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02992e+03 1.19099e+04 1.45750e+01 7.78075e+01 -8.97322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35986e+04 -1.49215e+04 -1.23220e+05 3.02724e+04 -9.29477e+04 Temperature Pressure (bar) Constr. rmsd 2.96491e+02 -1.10935e+02 2.02250e-04 DD step 83089999 load imb.: force 20.7% Step Time Lambda 83090000 1661800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.18098e+04 2.20941e+01 5.99726e+01 -8.91321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40143e+04 -1.51512e+04 -1.23336e+05 3.07847e+04 -9.25510e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 9.34791e+01 1.86073e-04 DD step 83094999 load imb.: force 23.9% Step Time Lambda 83095000 1661900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98976e+03 1.19106e+04 1.50202e+01 7.19908e+01 -8.92223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42891e+04 -1.50679e+04 -1.23592e+05 3.06555e+04 -9.29365e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 -1.44661e+01 2.00055e-04 DD step 83099999 load imb.: force 23.7% Step Time Lambda 83100000 1662000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01166e+03 1.17037e+04 1.73354e+01 4.25910e+01 -8.92989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35702e+04 -1.48548e+04 -1.22949e+05 3.01202e+04 -9.28284e+04 Temperature Pressure (bar) Constr. rmsd 2.95000e+02 -1.24540e+01 1.91631e-04 DD step 83104999 load imb.: force 22.7% Step Time Lambda 83105000 1662100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17475e+03 1.19553e+04 2.28483e+01 5.05003e+01 -8.90107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44508e+04 -1.51130e+04 -1.23371e+05 3.06039e+04 -9.27672e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 -3.14154e+01 2.01543e-04 DD step 83109999 load imb.: force 21.9% Step Time Lambda 83110000 1662200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90399e+03 1.19048e+04 1.54342e+01 4.64080e+01 -8.87317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.49517e+04 -1.23116e+05 3.06166e+04 -9.24995e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 3.42054e+01 1.82974e-04 DD step 83114999 load imb.: force 20.0% Step Time Lambda 83115000 1662300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81790e+03 1.20177e+04 2.74703e+01 3.77686e+01 -8.94592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34022e+04 -1.49829e+04 -1.22944e+05 3.08164e+04 -9.21271e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 -4.21284e+01 2.12244e-04 DD step 83119999 load imb.: force 21.8% Step Time Lambda 83120000 1662400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01560e+03 1.16224e+04 2.04246e+01 5.73021e+01 -8.97781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39569e+04 -1.49196e+04 -1.23939e+05 3.02327e+04 -9.37061e+04 Temperature Pressure (bar) Constr. rmsd 2.96102e+02 -1.75373e+01 1.92596e-04 DD step 83124999 load imb.: force 27.3% Step Time Lambda 83125000 1662500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11455e+03 1.17677e+04 2.62452e+01 5.86741e+01 -9.03498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37819e+04 -1.49863e+04 -1.24151e+05 3.05365e+04 -9.36142e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 -5.17807e+01 1.95974e-04 DD step 83129999 load imb.: force 19.6% Step Time Lambda 83130000 1662600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06004e+03 1.17996e+04 2.30597e+01 5.97716e+01 -8.94214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34358e+04 -1.50438e+04 -1.22958e+05 3.09759e+04 -9.19825e+04 Temperature Pressure (bar) Constr. rmsd 3.03382e+02 1.03652e+01 1.97221e-04 DD step 83134999 load imb.: force 20.9% Step Time Lambda 83135000 1662700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14068e+03 1.17843e+04 1.55233e+01 6.07202e+01 -8.96629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37281e+04 -1.48942e+04 -1.23284e+05 3.01070e+04 -9.31770e+04 Temperature Pressure (bar) Constr. rmsd 2.94871e+02 2.31372e+01 1.85968e-04 DD step 83139999 load imb.: force 22.7% Step Time Lambda 83140000 1662800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91576e+03 1.16802e+04 2.18075e+01 4.64649e+01 -8.92481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33229e+04 -1.49278e+04 -1.22835e+05 3.08606e+04 -9.19740e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 -2.45267e+01 2.00142e-04 DD step 83144999 load imb.: force 28.4% Step Time Lambda 83145000 1662900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02480e+03 1.19152e+04 1.91922e+01 5.41970e+01 -8.95042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39205e+04 -1.49232e+04 -1.23335e+05 3.07495e+04 -9.25851e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 -6.43627e+01 1.94051e-04 DD step 83149999 load imb.: force 25.0% Step Time Lambda 83150000 1663000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13726e+03 1.15641e+04 2.64578e+01 6.41310e+01 -8.94363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38758e+04 -1.48422e+04 -1.23362e+05 3.02721e+04 -9.30903e+04 Temperature Pressure (bar) Constr. rmsd 2.96488e+02 2.20786e+01 1.94778e-04 DD step 83154999 load imb.: force 20.4% Step Time Lambda 83155000 1663100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11142e+03 1.18859e+04 1.41894e+01 7.12929e+01 -8.91226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40454e+04 -1.50526e+04 -1.23138e+05 3.04960e+04 -9.26419e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 1.53343e+02 1.92130e-04 DD step 83159999 load imb.: force 20.0% Step Time Lambda 83160000 1663200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96069e+03 1.17864e+04 2.02874e+01 5.86598e+01 -8.96458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43159e+04 -1.50276e+04 -1.24163e+05 3.11416e+04 -9.30218e+04 Temperature Pressure (bar) Constr. rmsd 3.05004e+02 3.93480e+01 1.91144e-04 DD step 83164999 load imb.: force 23.1% Step Time Lambda 83165000 1663300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18468e+03 1.17428e+04 1.05116e+01 6.36235e+01 -8.96258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42583e+04 -1.51285e+04 -1.24011e+05 3.10748e+04 -9.29362e+04 Temperature Pressure (bar) Constr. rmsd 3.04350e+02 2.53691e+00 2.06593e-04 DD step 83169999 load imb.: force 22.5% Step Time Lambda 83170000 1663400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85503e+03 1.19502e+04 1.51762e+01 4.87941e+01 -8.97207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.49701e+04 -1.24253e+05 3.08043e+04 -9.34490e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 -4.61482e+01 2.01168e-04 Writing checkpoint, step 83170240 at Fri Apr 3 11:38:43 2015 DD step 83174999 load imb.: force 21.9% Step Time Lambda 83175000 1663500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16983e+03 1.18508e+04 2.00802e+01 5.61959e+01 -8.95161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41804e+04 -1.50443e+04 -1.23644e+05 3.04483e+04 -9.31956e+04 Temperature Pressure (bar) Constr. rmsd 2.98214e+02 -6.08395e+01 2.09048e-04 DD step 83179999 load imb.: force 20.8% Step Time Lambda 83180000 1663600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88470e+03 1.19160e+04 2.56736e+01 6.06498e+01 -8.92382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42045e+04 -1.50119e+04 -1.23568e+05 3.00739e+04 -9.34936e+04 Temperature Pressure (bar) Constr. rmsd 2.94547e+02 -5.25136e+01 1.88305e-04 DD step 83184999 load imb.: force 21.6% Step Time Lambda 83185000 1663700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16456e+03 1.19563e+04 1.13253e+01 6.21807e+01 -9.01095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38305e+04 -1.51570e+04 -1.23903e+05 3.07779e+04 -9.31247e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 -1.17677e+02 1.96742e-04 DD step 83189999 load imb.: force 25.3% Step Time Lambda 83190000 1663800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15722e+03 1.20008e+04 2.18619e+01 4.74266e+01 -8.94526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43036e+04 -1.51000e+04 -1.23629e+05 3.07946e+04 -9.28343e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 8.02708e+01 2.00002e-04 DD step 83194999 load imb.: force 21.4% Step Time Lambda 83195000 1663900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10907e+03 1.18583e+04 1.72083e+01 5.22623e+01 -8.98651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35744e+04 -1.50524e+04 -1.23455e+05 3.02603e+04 -9.31948e+04 Temperature Pressure (bar) Constr. rmsd 2.96373e+02 8.45619e-01 1.88226e-04 DD step 83199999 load imb.: force 20.0% Step Time Lambda 83200000 1664000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97790e+03 1.17489e+04 1.11866e+01 7.10754e+01 -9.00094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36551e+04 -1.50077e+04 -1.23863e+05 3.05131e+04 -9.33501e+04 Temperature Pressure (bar) Constr. rmsd 2.98848e+02 8.44385e+01 1.99662e-04 DD step 83204999 load imb.: force 23.3% Step Time Lambda 83205000 1664100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01663e+03 1.20399e+04 1.19413e+01 5.65724e+01 -8.95429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42417e+04 -1.51595e+04 -1.23819e+05 3.00328e+04 -9.37863e+04 Temperature Pressure (bar) Constr. rmsd 2.94144e+02 -4.19124e+00 1.88325e-04 DD step 83209999 load imb.: force 22.2% Step Time Lambda 83210000 1664200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03003e+03 1.18278e+04 2.36497e+01 4.53765e+01 -8.91284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39234e+04 -1.51431e+04 -1.23268e+05 3.09760e+04 -9.22920e+04 Temperature Pressure (bar) Constr. rmsd 3.03383e+02 4.00188e+00 2.06989e-04 DD step 83214999 load imb.: force 20.5% Step Time Lambda 83215000 1664300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12308e+03 1.18701e+04 9.18952e+00 5.75023e+01 -8.89368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38085e+04 -1.49960e+04 -1.22681e+05 3.09674e+04 -9.17140e+04 Temperature Pressure (bar) Constr. rmsd 3.03298e+02 7.92146e+01 2.02043e-04 DD step 83219999 load imb.: force 21.4% Step Time Lambda 83220000 1664400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91703e+03 1.19124e+04 2.77867e+01 5.24924e+01 -8.95853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35020e+04 -1.49839e+04 -1.23161e+05 3.07345e+04 -9.24270e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -1.22260e+02 2.04172e-04 DD step 83224999 load imb.: force 23.6% Step Time Lambda 83225000 1664500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05511e+03 1.19627e+04 1.47329e+01 8.86307e+01 -8.96371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45434e+04 -1.51008e+04 -1.24160e+05 3.05627e+04 -9.35975e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 1.35513e+01 1.94138e-04 DD step 83229999 load imb.: force 26.9% Step Time Lambda 83230000 1664600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06481e+03 1.19389e+04 6.32467e+00 4.40434e+01 -8.93969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46013e+04 -1.50207e+04 -1.23965e+05 3.08058e+04 -9.31591e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 1.78371e+01 2.02180e-04 DD step 83234999 load imb.: force 22.5% Step Time Lambda 83235000 1664700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86655e+03 1.19126e+04 1.89828e+01 9.17084e+01 -8.91206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41413e+04 -1.49800e+04 -1.23352e+05 3.03686e+04 -9.29835e+04 Temperature Pressure (bar) Constr. rmsd 2.97433e+02 6.12919e+01 2.09764e-04 DD step 83239999 load imb.: force 22.2% Step Time Lambda 83240000 1664800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02101e+03 1.16589e+04 1.93670e+01 7.10855e+01 -8.90853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42801e+04 -1.50902e+04 -1.23685e+05 3.04409e+04 -9.32443e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 1.80496e+01 1.91731e-04 DD step 83244999 load imb.: force 21.6% Step Time Lambda 83245000 1664900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09164e+03 1.18767e+04 2.13928e+01 4.90138e+01 -8.85801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45638e+04 -1.50257e+04 -1.23131e+05 3.03253e+04 -9.28055e+04 Temperature Pressure (bar) Constr. rmsd 2.97010e+02 9.50200e+01 2.00364e-04 DD step 83249999 load imb.: force 22.7% Step Time Lambda 83250000 1665000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00086e+03 1.16924e+04 2.17527e+01 4.07138e+01 -8.87948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39064e+04 -1.48456e+04 -1.22791e+05 3.04349e+04 -9.23561e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 -2.39599e+01 1.94133e-04 DD step 83254999 load imb.: force 21.6% Step Time Lambda 83255000 1665100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06780e+03 1.17352e+04 1.41260e+01 9.16043e+01 -8.92260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33381e+04 -1.49869e+04 -1.22642e+05 3.07517e+04 -9.18906e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 -5.57190e+01 1.95704e-04 DD step 83259999 load imb.: force 20.1% Step Time Lambda 83260000 1665200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12904e+03 1.17233e+04 3.18181e+01 5.86014e+01 -8.91713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40699e+04 -1.49273e+04 -1.23226e+05 3.03548e+04 -9.28708e+04 Temperature Pressure (bar) Constr. rmsd 2.97298e+02 -1.41214e+01 1.89999e-04 DD step 83264999 load imb.: force 20.1% Step Time Lambda 83265000 1665300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11313e+03 1.19175e+04 1.53700e+01 6.62480e+01 -8.88405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35292e+04 -1.50448e+04 -1.22302e+05 3.06642e+04 -9.16381e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 8.21077e+01 1.93234e-04 DD step 83269999 load imb.: force 20.5% Step Time Lambda 83270000 1665400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94677e+03 1.18813e+04 1.80589e+01 6.20185e+01 -8.90342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40112e+04 -1.49168e+04 -1.23054e+05 3.04420e+04 -9.26121e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 2.71367e+00 1.87170e-04 DD step 83274999 load imb.: force 22.3% Step Time Lambda 83275000 1665500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00795e+03 1.17638e+04 1.76410e+01 5.38210e+01 -8.95333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35891e+04 -1.49750e+04 -1.23254e+05 3.00273e+04 -9.32269e+04 Temperature Pressure (bar) Constr. rmsd 2.94091e+02 1.53120e+01 1.89917e-04 DD step 83279999 load imb.: force 22.7% Step Time Lambda 83280000 1665600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08513e+03 1.19133e+04 1.15309e+01 6.78706e+01 -8.93825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40892e+04 -1.50107e+04 -1.23405e+05 3.04844e+04 -9.29201e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 1.73381e+01 1.99210e-04 DD step 83284999 load imb.: force 21.4% Step Time Lambda 83285000 1665700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08095e+03 1.17482e+04 2.53273e+01 5.33084e+01 -8.87899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39107e+04 -1.49281e+04 -1.22721e+05 3.05157e+04 -9.22052e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 1.12214e+01 2.01860e-04 DD step 83289999 load imb.: force 20.6% Step Time Lambda 83290000 1665800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01492e+03 1.20896e+04 1.76689e+01 5.30752e+01 -8.97309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.50544e+04 -1.24049e+05 3.09604e+04 -9.30884e+04 Temperature Pressure (bar) Constr. rmsd 3.03230e+02 5.91641e+01 2.11770e-04 DD step 83294999 load imb.: force 20.3% Step Time Lambda 83295000 1665900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14838e+03 1.19407e+04 1.60872e+01 6.24419e+01 -8.92101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42083e+04 -1.52187e+04 -1.23470e+05 3.03585e+04 -9.31110e+04 Temperature Pressure (bar) Constr. rmsd 2.97335e+02 -4.09816e+01 1.83889e-04 DD step 83299999 load imb.: force 20.3% Step Time Lambda 83300000 1666000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17549e+03 1.19372e+04 2.17923e+01 6.71289e+01 -8.93735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44328e+04 -1.50835e+04 -1.23688e+05 3.04962e+04 -9.31920e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 8.47981e+01 2.09092e-04 DD step 83304999 load imb.: force 22.8% Step Time Lambda 83305000 1666100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11615e+03 1.18510e+04 1.60129e+01 5.66266e+01 -8.94136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36872e+04 -1.49663e+04 -1.23027e+05 3.08831e+04 -9.21442e+04 Temperature Pressure (bar) Constr. rmsd 3.02472e+02 3.11493e+01 1.90520e-04 DD step 83309999 load imb.: force 24.5% Step Time Lambda 83310000 1666200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97651e+03 1.16846e+04 1.14852e+01 7.10663e+01 -8.94747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35027e+04 -1.47797e+04 -1.23013e+05 3.06988e+04 -9.23146e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 1.03729e+01 1.94795e-04 DD step 83314999 load imb.: force 20.7% Step Time Lambda 83315000 1666300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21304e+03 1.17686e+04 1.12215e+01 5.21699e+01 -8.94145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42311e+04 -1.51616e+04 -1.23762e+05 3.10807e+04 -9.26816e+04 Temperature Pressure (bar) Constr. rmsd 3.04408e+02 1.26934e+01 2.11619e-04 DD step 83319999 load imb.: force 22.3% Step Time Lambda 83320000 1666400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90017e+03 1.17644e+04 2.02891e+01 6.89992e+01 -8.90723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39349e+04 -1.48643e+04 -1.23118e+05 3.09544e+04 -9.21633e+04 Temperature Pressure (bar) Constr. rmsd 3.03171e+02 7.99872e+01 2.08331e-04 DD step 83324999 load imb.: force 23.9% Step Time Lambda 83325000 1666500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07544e+03 1.17138e+04 1.60119e+01 7.06651e+01 -8.97325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39900e+04 -1.49476e+04 -1.23794e+05 3.06415e+04 -9.31528e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 -1.12474e+02 1.95354e-04 DD step 83329999 load imb.: force 22.8% Step Time Lambda 83330000 1666600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93571e+03 1.17844e+04 1.05118e+01 3.96294e+01 -8.88055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.48998e+04 -1.22881e+05 3.12108e+04 -9.16699e+04 Temperature Pressure (bar) Constr. rmsd 3.05682e+02 -5.95592e+01 2.02803e-04 DD step 83334999 load imb.: force 25.2% Step Time Lambda 83335000 1666700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96056e+03 1.19403e+04 1.61718e+01 5.15788e+01 -8.89263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39564e+04 -1.49970e+04 -1.22911e+05 3.05442e+04 -9.23670e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 -2.92019e+01 1.98464e-04 DD step 83339999 load imb.: force 22.2% Step Time Lambda 83340000 1666800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88459e+03 1.17978e+04 2.65253e+01 6.02970e+01 -8.86491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35747e+04 -1.49178e+04 -1.22372e+05 3.02178e+04 -9.21546e+04 Temperature Pressure (bar) Constr. rmsd 2.95956e+02 7.47491e+00 1.98478e-04 DD step 83344999 load imb.: force 23.9% Step Time Lambda 83345000 1666900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85625e+03 1.19472e+04 2.43789e+01 4.44362e+01 -8.94523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40452e+04 -1.49948e+04 -1.23620e+05 3.05825e+04 -9.30377e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 7.27157e+00 2.14503e-04 DD step 83349999 load imb.: force 24.7% Step Time Lambda 83350000 1667000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11377e+03 1.19300e+04 2.98264e+01 4.69005e+01 -8.97493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43623e+04 -1.50211e+04 -1.24012e+05 3.08740e+04 -9.31381e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 6.99398e+01 2.03015e-04 DD step 83354999 load imb.: force 22.4% Step Time Lambda 83355000 1667100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14342e+03 1.18413e+04 2.90035e+01 4.81186e+01 -8.89121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37825e+04 -1.49696e+04 -1.22602e+05 3.09145e+04 -9.16878e+04 Temperature Pressure (bar) Constr. rmsd 3.02780e+02 -7.10195e+00 2.05724e-04 DD step 83359999 load imb.: force 23.7% Step Time Lambda 83360000 1667200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06031e+03 1.19728e+04 1.97834e+01 5.44149e+01 -8.95718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42763e+04 -1.51215e+04 -1.23862e+05 3.03520e+04 -9.35102e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 3.42523e+01 1.97526e-04 DD step 83364999 load imb.: force 26.0% Step Time Lambda 83365000 1667300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88086e+03 1.18845e+04 1.22067e+01 8.13850e+01 -8.88588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43073e+04 -1.49011e+04 -1.23208e+05 3.06104e+04 -9.25978e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 -1.29268e+01 1.90047e-04 DD step 83369999 load imb.: force 22.1% Step Time Lambda 83370000 1667400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18841e+03 1.19989e+04 1.21658e+01 5.83317e+01 -8.91891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36230e+04 -1.50578e+04 -1.22612e+05 3.09531e+04 -9.16589e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 4.42123e+01 1.97160e-04 DD step 83374999 load imb.: force 22.6% Step Time Lambda 83375000 1667500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22876e+03 1.20831e+04 1.45871e+01 5.78841e+01 -8.97029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37396e+04 -1.49964e+04 -1.23055e+05 3.05957e+04 -9.24589e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 -4.13284e+01 1.90701e-04 DD step 83379999 load imb.: force 20.3% Step Time Lambda 83380000 1667600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24471e+03 1.18961e+04 1.81376e+01 4.85096e+01 -8.94240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43011e+04 -1.51637e+04 -1.23681e+05 3.01963e+04 -9.34850e+04 Temperature Pressure (bar) Constr. rmsd 2.95746e+02 -3.91909e+00 1.94491e-04 DD step 83384999 load imb.: force 20.4% Step Time Lambda 83385000 1667700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90488e+03 1.19486e+04 1.64955e+01 6.22644e+01 -8.94304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36514e+04 -1.49678e+04 -1.23117e+05 3.08793e+04 -9.22381e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 -9.64560e+01 2.00625e-04 DD step 83389999 load imb.: force 24.2% Step Time Lambda 83390000 1667800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05114e+03 1.18021e+04 3.10236e+01 7.57947e+01 -8.94761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41313e+04 -1.50751e+04 -1.23722e+05 3.04671e+04 -9.32552e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 -4.06137e+01 1.94013e-04 DD step 83394999 load imb.: force 22.9% Step Time Lambda 83395000 1667900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03716e+03 1.18969e+04 1.32855e+01 6.57258e+01 -8.95583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39201e+04 -1.50250e+04 -1.23490e+05 3.07708e+04 -9.27196e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 6.76485e+00 2.04795e-04 DD step 83399999 load imb.: force 24.9% Step Time Lambda 83400000 1668000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02911e+03 1.16825e+04 1.65155e+01 7.34518e+01 -8.96179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42631e+04 -1.49190e+04 -1.23998e+05 3.08439e+04 -9.31546e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 1.25379e+02 1.92679e-04 DD step 83404999 load imb.: force 21.1% Step Time Lambda 83405000 1668100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19090e+03 1.20023e+04 1.62777e+01 4.07018e+01 -8.92099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48159e+04 -1.52243e+04 -1.24000e+05 3.10325e+04 -9.29675e+04 Temperature Pressure (bar) Constr. rmsd 3.03935e+02 1.85708e+01 2.00883e-04 DD step 83409999 load imb.: force 23.7% Step Time Lambda 83410000 1668200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13083e+03 1.17233e+04 2.00835e+01 4.70484e+01 -8.93510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44355e+04 -1.49508e+04 -1.23816e+05 3.05341e+04 -9.32820e+04 Temperature Pressure (bar) Constr. rmsd 2.99055e+02 7.38416e+01 1.89877e-04 DD step 83414999 load imb.: force 23.0% Step Time Lambda 83415000 1668300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17445e+03 1.17919e+04 1.51393e+01 6.38482e+01 -8.94429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34118e+04 -1.50974e+04 -1.22907e+05 3.11239e+04 -9.17828e+04 Temperature Pressure (bar) Constr. rmsd 3.04831e+02 -7.96689e+01 2.05799e-04 DD step 83419999 load imb.: force 20.6% Step Time Lambda 83420000 1668400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03372e+03 1.19315e+04 1.52591e+01 8.30552e+01 -8.97248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39650e+04 -1.50979e+04 -1.23724e+05 3.09586e+04 -9.27656e+04 Temperature Pressure (bar) Constr. rmsd 3.03212e+02 3.83349e+01 2.02525e-04 DD step 83424999 load imb.: force 24.8% Step Time Lambda 83425000 1668500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00763e+03 1.19746e+04 3.44481e+01 6.41855e+01 -8.93089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40688e+04 -1.50634e+04 -1.23360e+05 3.08242e+04 -9.25360e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 3.32376e+01 1.94193e-04 DD step 83429999 load imb.: force 22.2% Step Time Lambda 83430000 1668600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12136e+03 1.17185e+04 2.09848e+01 5.93126e+01 -8.89757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38617e+04 -1.48700e+04 -1.22787e+05 3.08887e+04 -9.18985e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 9.74764e+00 2.05269e-04 DD step 83434999 load imb.: force 21.8% Step Time Lambda 83435000 1668700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82116e+03 1.19483e+04 1.87283e+01 3.71457e+01 -8.91889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37893e+04 -1.49646e+04 -1.23117e+05 3.09811e+04 -9.21363e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 -3.90887e+01 1.91860e-04 DD step 83439999 load imb.: force 20.7% Step Time Lambda 83440000 1668800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12760e+03 1.18627e+04 1.94616e+01 5.69923e+01 -8.96239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35239e+04 -1.49723e+04 -1.23053e+05 3.04778e+04 -9.25755e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 -8.72217e+01 1.89691e-04 DD step 83444999 load imb.: force 20.5% Step Time Lambda 83445000 1668900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14556e+03 1.18069e+04 1.74931e+01 4.66223e+01 -8.98601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41369e+04 -1.48182e+04 -1.23799e+05 3.06012e+04 -9.31975e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 7.26702e+01 1.97093e-04 DD step 83449999 load imb.: force 21.7% Step Time Lambda 83450000 1669000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04682e+03 1.19165e+04 2.02393e+01 5.02251e+01 -8.91621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42271e+04 -1.51131e+04 -1.23469e+05 3.11072e+04 -9.23614e+04 Temperature Pressure (bar) Constr. rmsd 3.04667e+02 8.01174e+01 1.90381e-04 DD step 83454999 load imb.: force 20.9% Step Time Lambda 83455000 1669100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02861e+03 1.20809e+04 1.86354e+01 7.17283e+01 -8.90722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38072e+04 -1.50291e+04 -1.22709e+05 3.12020e+04 -9.15066e+04 Temperature Pressure (bar) Constr. rmsd 3.05596e+02 -2.61067e+01 1.95555e-04 DD step 83459999 load imb.: force 21.2% Step Time Lambda 83460000 1669200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18480e+03 1.20642e+04 2.24615e+01 4.81478e+01 -8.95299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42133e+04 -1.50847e+04 -1.23508e+05 3.09120e+04 -9.25962e+04 Temperature Pressure (bar) Constr. rmsd 3.02756e+02 1.15430e+01 2.14209e-04 DD step 83464999 load imb.: force 22.9% Step Time Lambda 83465000 1669300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82214e+03 1.20541e+04 1.52741e+01 8.30677e+01 -8.84534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.51245e+04 -1.23179e+05 3.05149e+04 -9.26641e+04 Temperature Pressure (bar) Constr. rmsd 2.98867e+02 -4.80637e+01 1.99839e-04 DD step 83469999 load imb.: force 21.6% Step Time Lambda 83470000 1669400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09183e+03 1.16936e+04 2.01704e+01 5.20466e+01 -8.99171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37002e+04 -1.48709e+04 -1.23631e+05 3.03838e+04 -9.32468e+04 Temperature Pressure (bar) Constr. rmsd 2.97582e+02 -9.12041e+00 1.88496e-04 DD step 83474999 load imb.: force 20.2% Step Time Lambda 83475000 1669500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97952e+03 1.19681e+04 1.48216e+01 7.09020e+01 -8.95149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41735e+04 -1.49638e+04 -1.23619e+05 3.04993e+04 -9.31196e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 5.37220e+01 1.99575e-04 DD step 83479999 load imb.: force 22.6% Step Time Lambda 83480000 1669600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95015e+03 1.19711e+04 5.93759e+00 7.79835e+01 -8.91196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36337e+04 -1.49806e+04 -1.22729e+05 3.06829e+04 -9.20459e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 2.57226e+01 1.92619e-04 DD step 83484999 load imb.: force 22.9% Step Time Lambda 83485000 1669700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14084e+03 1.17772e+04 2.99624e+01 7.86099e+01 -8.93883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41679e+04 -1.50174e+04 -1.23547e+05 3.03939e+04 -9.31531e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 4.41880e+01 1.91090e-04 DD step 83489999 load imb.: force 22.0% Step Time Lambda 83490000 1669800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98447e+03 1.18538e+04 1.22855e+01 6.73187e+01 -8.90843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36736e+04 -1.49869e+04 -1.22827e+05 3.07038e+04 -9.21232e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 -4.65377e+01 1.93878e-04 DD step 83494999 load imb.: force 21.8% Step Time Lambda 83495000 1669900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11315e+03 1.19263e+04 2.15840e+01 5.62265e+01 -8.98452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41353e+04 -1.50313e+04 -1.23895e+05 3.06468e+04 -9.32478e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 -1.75606e+01 1.90680e-04 DD step 83499999 load imb.: force 20.5% Step Time Lambda 83500000 1670000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07294e+03 1.17381e+04 1.36231e+01 5.41796e+01 -8.97507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34617e+04 -1.49737e+04 -1.23307e+05 3.06165e+04 -9.26908e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 9.02273e+00 1.89906e-04 DD step 83504999 load imb.: force 21.4% Step Time Lambda 83505000 1670100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01240e+03 1.21423e+04 1.56107e+01 4.92039e+01 -8.91417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.51476e+04 -1.23515e+05 3.06009e+04 -9.29138e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 8.95818e-02 2.06937e-04 DD step 83509999 load imb.: force 23.4% Step Time Lambda 83510000 1670200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93709e+03 1.18756e+04 1.93500e+01 6.13447e+01 -8.89740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40376e+04 -1.50535e+04 -1.23172e+05 3.04350e+04 -9.27366e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -7.68783e+01 1.92893e-04 DD step 83514999 load imb.: force 23.0% Step Time Lambda 83515000 1670300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11236e+03 1.17678e+04 1.41954e+01 6.42140e+01 -8.92892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36161e+04 -1.50211e+04 -1.22968e+05 3.09712e+04 -9.19964e+04 Temperature Pressure (bar) Constr. rmsd 3.03336e+02 -1.51091e+01 1.97905e-04 DD step 83519999 load imb.: force 20.6% Step Time Lambda 83520000 1670400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09908e+03 1.19358e+04 7.39982e+00 7.58404e+01 -8.86367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47310e+04 -1.52019e+04 -1.23451e+05 3.09099e+04 -9.25416e+04 Temperature Pressure (bar) Constr. rmsd 3.02735e+02 5.79729e+01 2.02459e-04 DD step 83524999 load imb.: force 21.2% Step Time Lambda 83525000 1670500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05757e+03 1.17548e+04 1.36895e+01 5.32383e+01 -8.98450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37162e+04 -1.50077e+04 -1.23690e+05 3.09425e+04 -9.27471e+04 Temperature Pressure (bar) Constr. rmsd 3.03054e+02 1.42043e+01 2.01124e-04 DD step 83529999 load imb.: force 22.0% Step Time Lambda 83530000 1670600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96023e+03 1.20638e+04 1.41583e+01 4.73857e+01 -8.93511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40904e+04 -1.49028e+04 -1.23259e+05 3.02041e+04 -9.30546e+04 Temperature Pressure (bar) Constr. rmsd 2.95822e+02 -4.35327e+01 1.98400e-04 DD step 83534999 load imb.: force 26.2% Step Time Lambda 83535000 1670700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94924e+03 1.17991e+04 1.15462e+01 7.30390e+01 -8.98092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36696e+04 -1.49297e+04 -1.23576e+05 3.08258e+04 -9.27497e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 -2.92326e+01 2.03610e-04 DD step 83539999 load imb.: force 23.7% Step Time Lambda 83540000 1670800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95006e+03 1.18470e+04 3.95351e+01 5.62112e+01 -8.91591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44847e+04 -1.50348e+04 -1.23786e+05 3.08336e+04 -9.29521e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 2.37454e+01 1.89893e-04 DD step 83544999 load imb.: force 20.1% Step Time Lambda 83545000 1670900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90702e+03 1.19311e+04 1.64937e+01 5.39381e+01 -8.95305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36162e+04 -1.49339e+04 -1.23172e+05 3.08775e+04 -9.22947e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 -1.13073e+02 1.99133e-04 DD step 83549999 load imb.: force 22.6% Step Time Lambda 83550000 1671000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93409e+03 1.18852e+04 2.21203e+01 4.58980e+01 -8.94833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44963e+04 -1.50883e+04 -1.24181e+05 3.08776e+04 -9.33030e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 5.98986e+01 1.87784e-04 DD step 83554999 load imb.: force 22.2% Step Time Lambda 83555000 1671100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10020e+03 1.16430e+04 1.17059e+01 5.82914e+01 -8.92839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38738e+04 -1.48447e+04 -1.23189e+05 3.01897e+04 -9.29995e+04 Temperature Pressure (bar) Constr. rmsd 2.95682e+02 4.77991e+01 1.91859e-04 DD step 83559999 load imb.: force 21.2% Step Time Lambda 83560000 1671200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96524e+03 1.18779e+04 2.60242e+01 6.36012e+01 -8.90735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.50883e+04 -1.23627e+05 3.10587e+04 -9.25680e+04 Temperature Pressure (bar) Constr. rmsd 3.04192e+02 -2.63020e+00 1.98425e-04 DD step 83564999 load imb.: force 20.4% Step Time Lambda 83565000 1671300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92299e+03 1.18872e+04 1.60410e+01 6.76677e+01 -8.91904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41374e+04 -1.49658e+04 -1.23400e+05 3.05002e+04 -9.28995e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 -3.65748e+01 1.96762e-04 DD step 83569999 load imb.: force 23.1% Step Time Lambda 83570000 1671400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38159e+03 1.18133e+04 1.30472e+01 4.99957e+01 -8.89256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34334e+04 -1.49900e+04 -1.22091e+05 3.01249e+04 -9.19663e+04 Temperature Pressure (bar) Constr. rmsd 2.95046e+02 4.96015e+01 1.94796e-04 DD step 83574999 load imb.: force 22.5% Step Time Lambda 83575000 1671500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09599e+03 1.16124e+04 2.56819e+01 5.73571e+01 -8.94802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28495e+04 -1.49282e+04 -1.22467e+05 3.05064e+04 -9.19601e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -6.91419e+01 1.86951e-04 DD step 83579999 load imb.: force 23.8% Step Time Lambda 83580000 1671600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91640e+03 1.20269e+04 1.31280e+01 5.93090e+01 -8.96193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40060e+04 -1.50283e+04 -1.23638e+05 3.04955e+04 -9.31423e+04 Temperature Pressure (bar) Constr. rmsd 2.98676e+02 1.60989e+01 2.00324e-04 DD step 83584999 load imb.: force 22.5% Step Time Lambda 83585000 1671700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01996e+03 1.16755e+04 1.49495e+01 6.35548e+01 -8.93561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37929e+04 -1.49101e+04 -1.23285e+05 3.10655e+04 -9.22196e+04 Temperature Pressure (bar) Constr. rmsd 3.04259e+02 -2.42626e+01 2.09956e-04 DD step 83589999 load imb.: force 28.0% Step Time Lambda 83590000 1671800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76620e+03 1.19241e+04 1.53383e+01 5.87266e+01 -8.90099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42222e+04 -1.50511e+04 -1.23519e+05 3.08791e+04 -9.26398e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 1.59914e+01 1.96557e-04 DD step 83594999 load imb.: force 22.5% Step Time Lambda 83595000 1671900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00702e+03 1.19119e+04 8.54392e+00 4.21820e+01 -8.92859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44502e+04 -1.49795e+04 -1.23746e+05 3.04899e+04 -9.32560e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 2.19403e+01 2.09780e-04 DD step 83599999 load imb.: force 21.7% Step Time Lambda 83600000 1672000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10802e+03 1.19620e+04 1.61390e+01 9.06901e+01 -8.93240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44020e+04 -1.51967e+04 -1.23746e+05 3.05104e+04 -9.32355e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 -3.74607e+01 1.91902e-04 DD step 83604999 load imb.: force 22.7% Step Time Lambda 83605000 1672100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22658e+03 1.18628e+04 2.08915e+01 4.25024e+01 -8.95175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36619e+04 -1.50938e+04 -1.23120e+05 3.15281e+04 -9.15924e+04 Temperature Pressure (bar) Constr. rmsd 3.08790e+02 5.30324e+01 2.05692e-04 DD step 83609999 load imb.: force 21.0% Step Time Lambda 83610000 1672200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10063e+03 1.17823e+04 2.05496e+01 4.30337e+01 -8.91986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42271e+04 -1.51241e+04 -1.23603e+05 3.06856e+04 -9.29177e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 2.64254e+01 2.10845e-04 DD step 83614999 load imb.: force 23.9% Step Time Lambda 83615000 1672300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89015e+03 1.18335e+04 2.38385e+01 6.09303e+01 -8.88904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40391e+04 -1.48423e+04 -1.22963e+05 3.12695e+04 -9.16937e+04 Temperature Pressure (bar) Constr. rmsd 3.06257e+02 -2.85434e+01 2.01165e-04 DD step 83619999 load imb.: force 21.9% Step Time Lambda 83620000 1672400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12616e+03 1.17525e+04 9.19137e+00 5.30915e+01 -8.96843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34931e+04 -1.50457e+04 -1.23282e+05 3.04512e+04 -9.28309e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 -2.04194e+01 2.07319e-04 DD step 83624999 load imb.: force 19.2% Step Time Lambda 83625000 1672500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80299e+03 1.18896e+04 1.63793e+01 5.82201e+01 -8.97304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40062e+04 -1.50257e+04 -1.23995e+05 3.07312e+04 -9.32639e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -2.20234e+01 2.04587e-04 Writing checkpoint, step 83626545 at Fri Apr 3 11:53:43 2015 DD step 83629999 load imb.: force 21.0% Step Time Lambda 83630000 1672600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28482e+03 1.18637e+04 1.32478e+01 5.13530e+01 -8.92192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38532e+04 -1.50757e+04 -1.22935e+05 3.07301e+04 -9.22047e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 -1.94491e+01 1.89769e-04 DD step 83634999 load imb.: force 20.3% Step Time Lambda 83635000 1672700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08263e+03 1.17343e+04 8.83361e+00 6.84154e+01 -8.99433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35873e+04 -1.49172e+04 -1.23554e+05 3.06471e+04 -9.29066e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 5.88501e+01 1.94068e-04 DD step 83639999 load imb.: force 22.0% Step Time Lambda 83640000 1672800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92502e+03 1.17941e+04 1.56856e+01 6.25482e+01 -8.93089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36681e+04 -1.50000e+04 -1.23180e+05 3.04866e+04 -9.26930e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 5.75981e+01 1.89389e-04 DD step 83644999 load imb.: force 22.3% Step Time Lambda 83645000 1672900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01917e+03 1.16524e+04 1.48590e+01 7.65694e+01 -8.94244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35766e+04 -1.49005e+04 -1.23138e+05 3.07306e+04 -9.24079e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 3.36059e+01 1.84002e-04 DD step 83649999 load imb.: force 24.0% Step Time Lambda 83650000 1673000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12830e+03 1.19245e+04 2.99601e+01 4.25303e+01 -8.97428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.50705e+04 -1.23796e+05 3.10802e+04 -9.27161e+04 Temperature Pressure (bar) Constr. rmsd 3.04403e+02 5.56080e+01 2.05686e-04 DD step 83654999 load imb.: force 21.3% Step Time Lambda 83655000 1673100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93424e+03 1.17304e+04 1.51893e+01 5.12775e+01 -8.98315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29703e+04 -1.48428e+04 -1.22913e+05 3.08109e+04 -9.21025e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -3.12279e+01 1.85867e-04 DD step 83659999 load imb.: force 20.9% Step Time Lambda 83660000 1673200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97736e+03 1.20425e+04 1.79913e+01 6.04458e+01 -8.87837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40362e+04 -1.49855e+04 -1.22707e+05 3.07708e+04 -9.19363e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 -3.74145e+01 1.89789e-04 DD step 83664999 load imb.: force 20.6% Step Time Lambda 83665000 1673300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09916e+03 1.19138e+04 2.06824e+01 6.97006e+01 -8.92111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37231e+04 -1.49460e+04 -1.22777e+05 3.07562e+04 -9.20207e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 7.33225e+01 1.93493e-04 DD step 83669999 load imb.: force 19.4% Step Time Lambda 83670000 1673400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00462e+03 1.19483e+04 1.27049e+01 6.26667e+01 -8.94378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41463e+04 -1.49666e+04 -1.23522e+05 3.09348e+04 -9.25877e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 1.29132e+01 1.99187e-04 DD step 83674999 load imb.: force 22.7% Step Time Lambda 83675000 1673500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90542e+03 1.18032e+04 2.25120e+01 4.84628e+01 -8.89720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38199e+04 -1.50085e+04 -1.23021e+05 3.05452e+04 -9.24756e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 5.96325e-01 1.83482e-04 DD step 83679999 load imb.: force 21.2% Step Time Lambda 83680000 1673600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95573e+03 1.17846e+04 3.54592e+01 5.55140e+01 -8.98243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36165e+04 -1.49214e+04 -1.23531e+05 3.08218e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 2.08794e+01 1.99561e-04 DD step 83684999 load imb.: force 22.5% Step Time Lambda 83685000 1673700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17858e+03 1.18342e+04 2.36767e+01 8.85669e+01 -8.95539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39911e+04 -1.49977e+04 -1.23418e+05 3.08097e+04 -9.26080e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 1.15107e+02 1.91588e-04 DD step 83689999 load imb.: force 23.2% Step Time Lambda 83690000 1673800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05007e+03 1.19466e+04 1.84568e+01 5.84715e+01 -8.95691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42980e+04 -1.50312e+04 -1.23825e+05 3.05852e+04 -9.32395e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 9.23932e+01 1.94483e-04 DD step 83694999 load imb.: force 23.0% Step Time Lambda 83695000 1673900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96813e+03 1.17742e+04 2.22812e+01 4.49907e+01 -8.96469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37254e+04 -1.50094e+04 -1.23572e+05 3.11040e+04 -9.24681e+04 Temperature Pressure (bar) Constr. rmsd 3.04636e+02 1.35454e+01 1.96614e-04 DD step 83699999 load imb.: force 20.4% Step Time Lambda 83700000 1674000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13231e+03 1.20237e+04 1.81319e+01 6.28395e+01 -8.96261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39995e+04 -1.50866e+04 -1.23475e+05 3.00935e+04 -9.33817e+04 Temperature Pressure (bar) Constr. rmsd 2.94739e+02 1.21695e+02 1.88352e-04 DD step 83704999 load imb.: force 24.3% Step Time Lambda 83705000 1674100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99495e+03 1.18562e+04 1.54002e+01 5.29542e+01 -8.92101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42510e+04 -1.49760e+04 -1.23518e+05 3.08721e+04 -9.26455e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 -6.81609e+01 1.91921e-04 DD step 83709999 load imb.: force 23.4% Step Time Lambda 83710000 1674200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04212e+03 1.18712e+04 2.06058e+01 4.62022e+01 -8.88677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43412e+04 -1.49978e+04 -1.23227e+05 3.09956e+04 -9.22310e+04 Temperature Pressure (bar) Constr. rmsd 3.03574e+02 -1.54362e+01 1.97930e-04 DD step 83714999 load imb.: force 22.8% Step Time Lambda 83715000 1674300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89496e+03 1.17117e+04 2.06857e+01 4.84349e+01 -8.87056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35950e+04 -1.48530e+04 -1.22478e+05 3.08659e+04 -9.16120e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 1.08257e+02 1.99102e-04 DD step 83719999 load imb.: force 24.6% Step Time Lambda 83720000 1674400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09631e+03 1.19717e+04 2.70728e+00 6.46423e+01 -8.96384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.51201e+04 -1.23377e+05 3.06214e+04 -9.27552e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 -7.71729e+00 1.98185e-04 DD step 83724999 load imb.: force 22.4% Step Time Lambda 83725000 1674500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04311e+03 1.17195e+04 1.38854e+01 4.92990e+01 -8.89705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37209e+04 -1.48841e+04 -1.22750e+05 3.04472e+04 -9.23024e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 2.29343e+01 1.83170e-04 DD step 83729999 load imb.: force 20.9% Step Time Lambda 83730000 1674600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21269e+03 1.18285e+04 2.12118e+01 4.79869e+01 -8.95295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40949e+04 -1.49409e+04 -1.23455e+05 3.10283e+04 -9.24267e+04 Temperature Pressure (bar) Constr. rmsd 3.03894e+02 7.30807e+01 2.01214e-04 DD step 83734999 load imb.: force 20.1% Step Time Lambda 83735000 1674700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15726e+03 1.20594e+04 6.59980e+00 8.85310e+01 -8.92181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41785e+04 -1.51392e+04 -1.23224e+05 3.09153e+04 -9.23087e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 -6.55239e+01 1.99909e-04 DD step 83739999 load imb.: force 22.4% Step Time Lambda 83740000 1674800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02376e+03 1.18304e+04 2.04055e+01 6.20230e+01 -8.86183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40157e+04 -1.50852e+04 -1.22783e+05 3.08182e+04 -9.19644e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 5.45564e+01 1.90662e-04 DD step 83744999 load imb.: force 24.8% Step Time Lambda 83745000 1674900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04718e+03 1.18812e+04 1.90619e+01 4.47339e+01 -8.93319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38698e+04 -1.49236e+04 -1.23133e+05 3.10617e+04 -9.20715e+04 Temperature Pressure (bar) Constr. rmsd 3.04222e+02 -7.82969e+01 1.98861e-04 DD step 83749999 load imb.: force 26.3% Step Time Lambda 83750000 1675000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94200e+03 1.17385e+04 1.43247e+01 5.05253e+01 -8.91347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39419e+04 -1.48617e+04 -1.23193e+05 3.08204e+04 -9.23725e+04 Temperature Pressure (bar) Constr. rmsd 3.01858e+02 -8.78715e+00 2.06709e-04 DD step 83754999 load imb.: force 23.0% Step Time Lambda 83755000 1675100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91614e+03 1.21698e+04 1.93194e+01 6.32456e+01 -8.94504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47523e+04 -1.52026e+04 -1.24237e+05 3.06957e+04 -9.35411e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 9.37216e+01 2.02458e-04 DD step 83759999 load imb.: force 22.8% Step Time Lambda 83760000 1675200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01902e+03 1.20028e+04 2.84506e+01 3.86283e+01 -8.92915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40530e+04 -1.51303e+04 -1.23386e+05 3.04942e+04 -9.28917e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 2.19128e+01 1.90470e-04 DD step 83764999 load imb.: force 21.5% Step Time Lambda 83765000 1675300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03743e+03 1.19176e+04 1.48009e+01 4.07217e+01 -8.90426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45788e+04 -1.51668e+04 -1.23778e+05 3.06461e+04 -9.31316e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 -2.79700e+00 1.93464e-04 DD step 83769999 load imb.: force 21.6% Step Time Lambda 83770000 1675400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91182e+03 1.20942e+04 2.14348e+01 5.69552e+01 -8.87517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40261e+04 -1.50043e+04 -1.22698e+05 3.11403e+04 -9.15574e+04 Temperature Pressure (bar) Constr. rmsd 3.04991e+02 -4.10065e+01 1.91876e-04 DD step 83774999 load imb.: force 21.1% Step Time Lambda 83775000 1675500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88002e+03 1.18921e+04 6.72058e+00 5.83329e+01 -8.98322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33577e+04 -1.48961e+04 -1.23249e+05 3.06572e+04 -9.25916e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 -2.29238e+01 2.09133e-04 DD step 83779999 load imb.: force 21.8% Step Time Lambda 83780000 1675600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05035e+03 1.18793e+04 5.92741e+00 5.57737e+01 -8.93563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38723e+04 -1.51502e+04 -1.23387e+05 3.07820e+04 -9.26054e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 1.38031e+01 2.02440e-04 DD step 83784999 load imb.: force 23.4% Step Time Lambda 83785000 1675700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90151e+03 1.20480e+04 2.29097e+00 6.39854e+01 -8.85959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36054e+04 -1.50201e+04 -1.22206e+05 3.05254e+04 -9.16802e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -9.27009e+01 1.90238e-04 DD step 83789999 load imb.: force 22.6% Step Time Lambda 83790000 1675800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94259e+03 1.19208e+04 1.20481e+01 4.50576e+01 -8.94957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33563e+04 -1.50684e+04 -1.23000e+05 3.05788e+04 -9.24210e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 -8.47575e+01 1.99283e-04 DD step 83794999 load imb.: force 20.6% Step Time Lambda 83795000 1675900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06976e+03 1.23353e+04 1.52289e+01 5.02920e+01 -8.95087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48884e+04 -1.52380e+04 -1.24164e+05 3.08147e+04 -9.33498e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 1.24188e+01 2.06348e-04 DD step 83799999 load imb.: force 21.8% Step Time Lambda 83800000 1676000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00083e+03 1.19215e+04 1.68905e+01 4.91707e+01 -8.95725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42035e+04 -1.50231e+04 -1.23811e+05 3.01582e+04 -9.36524e+04 Temperature Pressure (bar) Constr. rmsd 2.95373e+02 2.56549e+01 2.06202e-04 DD step 83804999 load imb.: force 25.0% Step Time Lambda 83805000 1676100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97369e+03 1.17875e+04 2.81820e+01 5.53656e+01 -8.93167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.50041e+04 -1.23526e+05 3.09658e+04 -9.25606e+04 Temperature Pressure (bar) Constr. rmsd 3.03282e+02 -1.01286e+01 2.09243e-04 DD step 83809999 load imb.: force 23.3% Step Time Lambda 83810000 1676200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16926e+03 1.17154e+04 1.94374e+01 4.91482e+01 -8.90670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31241e+04 -1.50492e+04 -1.22287e+05 3.04330e+04 -9.18542e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 -1.65947e+01 2.03297e-04 DD step 83814999 load imb.: force 20.3% Step Time Lambda 83815000 1676300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14550e+03 1.18610e+04 1.91656e+01 7.43120e+01 -8.88092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33675e+04 -1.49954e+04 -1.22072e+05 3.00195e+04 -9.20526e+04 Temperature Pressure (bar) Constr. rmsd 2.94014e+02 -2.41825e+01 2.01539e-04 DD step 83819999 load imb.: force 22.6% Step Time Lambda 83820000 1676400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10956e+03 1.20909e+04 2.16502e+01 6.37129e+01 -8.92170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39083e+04 -1.51780e+04 -1.23018e+05 3.04229e+04 -9.25947e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 4.59776e+00 1.99199e-04 DD step 83824999 load imb.: force 21.1% Step Time Lambda 83825000 1676500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04818e+03 1.16055e+04 2.29423e+01 7.56983e+01 -8.95207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42861e+04 -1.49671e+04 -1.24022e+05 3.05899e+04 -9.34316e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 -8.82290e+00 1.81017e-04 DD step 83829999 load imb.: force 19.7% Step Time Lambda 83830000 1676600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22836e+03 1.19100e+04 9.94927e+00 5.20634e+01 -8.90940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44731e+04 -1.52053e+04 -1.23572e+05 3.04567e+04 -9.31154e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 -3.85698e+01 1.95302e-04 DD step 83834999 load imb.: force 21.0% Step Time Lambda 83835000 1676700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06562e+03 1.21067e+04 1.82778e+01 4.03967e+01 -8.91502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46942e+04 -1.51413e+04 -1.23755e+05 3.09342e+04 -9.28204e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 1.42848e+01 1.96560e-04 DD step 83839999 load imb.: force 23.1% Step Time Lambda 83840000 1676800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90859e+03 1.18339e+04 5.38551e+00 5.51204e+01 -8.94654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43664e+04 -1.49230e+04 -1.23952e+05 3.05493e+04 -9.34025e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 1.08262e+02 2.03387e-04 DD step 83844999 load imb.: force 19.7% Step Time Lambda 83845000 1676900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13363e+03 1.19623e+04 2.19112e+01 5.24365e+01 -8.93772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42633e+04 -1.50022e+04 -1.23473e+05 3.02831e+04 -9.31894e+04 Temperature Pressure (bar) Constr. rmsd 2.96596e+02 -6.18307e+01 1.88452e-04 DD step 83849999 load imb.: force 20.2% Step Time Lambda 83850000 1677000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.18253e+04 1.25412e+01 4.80345e+01 -8.97535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38634e+04 -1.50545e+04 -1.23667e+05 3.07297e+04 -9.29374e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 7.71829e+01 1.95663e-04 DD step 83854999 load imb.: force 22.8% Step Time Lambda 83855000 1677100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23147e+03 1.21371e+04 8.89164e+00 9.00117e+01 -8.95148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39828e+04 -1.51186e+04 -1.23149e+05 3.06580e+04 -9.24908e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 7.80169e+01 1.98166e-04 DD step 83859999 load imb.: force 23.1% Step Time Lambda 83860000 1677200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00984e+03 1.19271e+04 2.29641e+01 5.16233e+01 -8.98066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37342e+04 -1.50052e+04 -1.23534e+05 3.06123e+04 -9.29222e+04 Temperature Pressure (bar) Constr. rmsd 2.99820e+02 1.28188e+01 2.03923e-04 DD step 83864999 load imb.: force 21.9% Step Time Lambda 83865000 1677300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12610e+03 1.19971e+04 3.01521e+01 4.68273e+01 -8.90706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45175e+04 -1.50960e+04 -1.23484e+05 3.04163e+04 -9.30676e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 3.34298e+01 1.90823e-04 DD step 83869999 load imb.: force 22.2% Step Time Lambda 83870000 1677400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15471e+03 1.18986e+04 1.03242e+01 4.83062e+01 -8.95450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41627e+04 -1.49911e+04 -1.23587e+05 3.01573e+04 -9.34296e+04 Temperature Pressure (bar) Constr. rmsd 2.95364e+02 -2.33577e+01 2.05793e-04 DD step 83874999 load imb.: force 23.7% Step Time Lambda 83875000 1677500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92915e+03 1.21130e+04 1.28434e+01 6.33763e+01 -8.93380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42491e+04 -1.49853e+04 -1.23454e+05 3.09164e+04 -9.25375e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 7.53618e+01 2.06929e-04 DD step 83879999 load imb.: force 22.2% Step Time Lambda 83880000 1677600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05265e+03 1.18506e+04 4.60054e+01 5.40583e+01 -8.91441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41037e+04 -1.49481e+04 -1.23193e+05 3.02707e+04 -9.29218e+04 Temperature Pressure (bar) Constr. rmsd 2.96475e+02 4.68872e+01 1.90808e-04 DD step 83884999 load imb.: force 23.9% Step Time Lambda 83885000 1677700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15397e+03 1.16503e+04 2.74152e+01 6.13730e+01 -8.92539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33049e+04 -1.48940e+04 -1.22560e+05 3.10326e+04 -9.15271e+04 Temperature Pressure (bar) Constr. rmsd 3.03937e+02 -9.20718e+01 1.88330e-04 DD step 83889999 load imb.: force 22.5% Step Time Lambda 83890000 1677800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25554e+03 1.20009e+04 2.19004e+01 5.02263e+01 -8.94502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37056e+04 -1.50708e+04 -1.22898e+05 3.05487e+04 -9.23492e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 -3.96724e+00 1.92025e-04 DD step 83894999 load imb.: force 22.4% Step Time Lambda 83895000 1677900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19007e+03 1.20037e+04 1.66084e+01 5.02652e+01 -8.93166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42771e+04 -1.52128e+04 -1.23546e+05 3.04853e+04 -9.30605e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 -3.59513e+01 1.90833e-04 DD step 83899999 load imb.: force 22.0% Step Time Lambda 83900000 1678000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00161e+03 1.18462e+04 1.53210e+01 7.48224e+01 -8.95141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38325e+04 -1.51016e+04 -1.23510e+05 3.00342e+04 -9.34760e+04 Temperature Pressure (bar) Constr. rmsd 2.94158e+02 2.31997e+01 1.95037e-04 DD step 83904999 load imb.: force 21.9% Step Time Lambda 83905000 1678100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05064e+03 1.17776e+04 1.00840e+01 3.95605e+01 -8.90114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33659e+04 -1.49958e+04 -1.22495e+05 3.05774e+04 -9.19178e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -9.97805e+01 1.88099e-04 DD step 83909999 load imb.: force 23.5% Step Time Lambda 83910000 1678200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93625e+03 1.19839e+04 1.53747e+01 5.99361e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40866e+04 -1.50267e+04 -1.23310e+05 3.04684e+04 -9.28412e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 -1.34857e+01 1.98758e-04 DD step 83914999 load imb.: force 23.6% Step Time Lambda 83915000 1678300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88089e+03 1.17907e+04 1.75990e+01 6.22119e+01 -8.91559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39082e+04 -1.50426e+04 -1.23355e+05 3.05777e+04 -9.27775e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -8.24865e+01 1.86700e-04 DD step 83919999 load imb.: force 22.0% Step Time Lambda 83920000 1678400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28157e+03 1.19934e+04 3.40971e+01 5.48915e+01 -8.92368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43194e+04 -1.52738e+04 -1.23466e+05 3.07656e+04 -9.27004e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 1.05255e+02 1.96738e-04 DD step 83924999 load imb.: force 22.7% Step Time Lambda 83925000 1678500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12824e+03 1.17875e+04 1.99119e+01 6.36689e+01 -8.98076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39553e+04 -1.48995e+04 -1.23663e+05 3.04040e+04 -9.32591e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 -9.33672e+01 1.77563e-04 DD step 83929999 load imb.: force 20.7% Step Time Lambda 83930000 1678600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25370e+03 1.19481e+04 2.56191e+01 4.81725e+01 -8.88246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46316e+04 -1.52535e+04 -1.23434e+05 3.04766e+04 -9.29575e+04 Temperature Pressure (bar) Constr. rmsd 2.98492e+02 -3.34333e+01 1.91272e-04 DD step 83934999 load imb.: force 21.6% Step Time Lambda 83935000 1678700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95557e+03 1.20206e+04 1.33429e+01 6.48340e+01 -8.94200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41939e+04 -1.50741e+04 -1.23634e+05 3.09075e+04 -9.27262e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 6.43891e+01 2.05707e-04 DD step 83939999 load imb.: force 21.1% Step Time Lambda 83940000 1678800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09425e+03 1.17198e+04 1.54920e+01 4.74948e+01 -8.93049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37419e+04 -1.50454e+04 -1.23215e+05 3.03340e+04 -9.28812e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 -5.30493e+01 1.91187e-04 DD step 83944999 load imb.: force 23.9% Step Time Lambda 83945000 1678900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06380e+03 1.18154e+04 9.67060e+00 6.35517e+01 -8.95206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34875e+04 -1.50159e+04 -1.23072e+05 3.09507e+04 -9.21209e+04 Temperature Pressure (bar) Constr. rmsd 3.03134e+02 -2.97993e+01 2.08719e-04 DD step 83949999 load imb.: force 23.3% Step Time Lambda 83950000 1679000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02895e+03 1.19067e+04 1.68428e+01 5.72130e+01 -8.88555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38660e+04 -1.50559e+04 -1.22768e+05 3.06805e+04 -9.20871e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 -5.56540e+01 1.89681e-04 DD step 83954999 load imb.: force 21.9% Step Time Lambda 83955000 1679100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24883e+03 1.17094e+04 1.68153e+01 6.20087e+01 -8.96838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33072e+04 -1.49309e+04 -1.22885e+05 3.06076e+04 -9.22772e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -1.11109e+02 1.91718e-04 DD step 83959999 load imb.: force 21.6% Step Time Lambda 83960000 1679200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15544e+03 1.19500e+04 6.96696e+00 5.24835e+01 -8.91705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37349e+04 -1.50383e+04 -1.22779e+05 3.05755e+04 -9.22034e+04 Temperature Pressure (bar) Constr. rmsd 2.99460e+02 -8.63341e+00 2.08781e-04 DD step 83964999 load imb.: force 22.6% Step Time Lambda 83965000 1679300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10018e+03 1.20559e+04 1.33630e+01 5.56988e+01 -8.97538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39161e+04 -1.51603e+04 -1.23605e+05 3.11360e+04 -9.24691e+04 Temperature Pressure (bar) Constr. rmsd 3.04949e+02 -1.48500e+01 2.00280e-04 DD step 83969999 load imb.: force 23.4% Step Time Lambda 83970000 1679400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16262e+03 1.18840e+04 1.30304e+01 6.80001e+01 -8.93627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.49142e+04 -1.23103e+05 3.09828e+04 -9.21200e+04 Temperature Pressure (bar) Constr. rmsd 3.03449e+02 -4.60720e+01 1.97046e-04 DD step 83974999 load imb.: force 20.5% Step Time Lambda 83975000 1679500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03766e+03 1.17602e+04 1.45686e+01 4.93275e+01 -8.96613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32971e+04 -1.49792e+04 -1.23076e+05 3.03750e+04 -9.27009e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 -7.47717e+00 1.84299e-04 DD step 83979999 load imb.: force 22.9% Step Time Lambda 83980000 1679600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97249e+03 1.18287e+04 1.31683e+01 6.87229e+01 -8.95759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40307e+04 -1.50006e+04 -1.23724e+05 3.05442e+04 -9.31798e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 2.89827e+01 1.95008e-04 DD step 83984999 load imb.: force 25.2% Step Time Lambda 83985000 1679700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12973e+03 1.17218e+04 1.19772e+01 4.86864e+01 -8.94894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38627e+04 -1.49652e+04 -1.23405e+05 3.04360e+04 -9.29692e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 1.31009e+01 1.91742e-04 DD step 83989999 load imb.: force 23.5% Step Time Lambda 83990000 1679800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03539e+03 1.21061e+04 1.18038e+01 5.29151e+01 -8.91486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39663e+04 -1.51374e+04 -1.23046e+05 3.04482e+04 -9.25980e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 -3.45710e+01 1.89295e-04 DD step 83994999 load imb.: force 22.9% Step Time Lambda 83995000 1679900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08115e+03 1.20031e+04 1.56897e+01 6.79514e+01 -8.92003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39982e+04 -1.50682e+04 -1.23099e+05 3.04514e+04 -9.26475e+04 Temperature Pressure (bar) Constr. rmsd 2.98244e+02 4.27427e+01 1.98764e-04 DD step 83999999 load imb.: force 25.6% Step Time Lambda 84000000 1680000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05249e+03 1.18744e+04 2.72765e+01 5.28188e+01 -8.96121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40513e+04 -1.49806e+04 -1.23637e+05 3.08523e+04 -9.27848e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 -1.21186e+01 1.90412e-04 DD step 84004999 load imb.: force 22.3% Step Time Lambda 84005000 1680100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98035e+03 1.19117e+04 2.52852e+01 3.54526e+01 -8.89049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44951e+04 -1.49785e+04 -1.23426e+05 3.07039e+04 -9.27219e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 6.01430e+00 1.99894e-04 DD step 84009999 load imb.: force 22.6% Step Time Lambda 84010000 1680200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93703e+03 1.20372e+04 2.02472e+01 6.53485e+01 -8.91813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50974e+04 -1.51196e+04 -1.24338e+05 3.06123e+04 -9.37262e+04 Temperature Pressure (bar) Constr. rmsd 2.99820e+02 4.92665e+01 1.90425e-04 DD step 84014999 load imb.: force 20.2% Step Time Lambda 84015000 1680300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94033e+03 1.19471e+04 1.17120e+01 4.93562e+01 -8.87592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35513e+04 -1.48942e+04 -1.22256e+05 3.06892e+04 -9.15670e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -5.42489e+01 1.85692e-04 DD step 84019999 load imb.: force 21.6% Step Time Lambda 84020000 1680400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83710e+03 1.20988e+04 2.32876e+01 4.99669e+01 -8.94400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40115e+04 -1.49907e+04 -1.23433e+05 3.01250e+04 -9.33080e+04 Temperature Pressure (bar) Constr. rmsd 2.95047e+02 -7.44269e+01 2.18294e-04 DD step 84024999 load imb.: force 21.3% Step Time Lambda 84025000 1680500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15515e+03 1.19782e+04 1.00368e+01 5.42197e+01 -8.95842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43285e+04 -1.53087e+04 -1.24024e+05 3.02835e+04 -9.37404e+04 Temperature Pressure (bar) Constr. rmsd 2.96600e+02 -1.33154e+01 2.05370e-04 DD step 84029999 load imb.: force 23.5% Step Time Lambda 84030000 1680600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84730e+03 1.20808e+04 2.11651e+01 5.70275e+01 -8.91314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42357e+04 -1.49080e+04 -1.23269e+05 3.10569e+04 -9.22120e+04 Temperature Pressure (bar) Constr. rmsd 3.04174e+02 4.91928e+01 2.07668e-04 DD step 84034999 load imb.: force 25.2% Step Time Lambda 84035000 1680700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05832e+03 1.18000e+04 1.33767e+01 6.61243e+01 -8.92493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36051e+04 -1.50036e+04 -1.22920e+05 3.08028e+04 -9.21175e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 3.86008e+00 1.99547e-04 DD step 84039999 load imb.: force 25.3% Step Time Lambda 84040000 1680800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11924e+03 1.18290e+04 1.20529e+01 5.03164e+01 -8.93669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37758e+04 -1.48968e+04 -1.23029e+05 3.03541e+04 -9.26748e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 5.36944e-01 2.08261e-04 DD step 84044999 load imb.: force 22.5% Step Time Lambda 84045000 1680900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01189e+03 1.17228e+04 1.23420e+01 4.95852e+01 -8.88597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35274e+04 -1.49752e+04 -1.22566e+05 3.08645e+04 -9.17012e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 2.87799e+00 1.89168e-04 DD step 84049999 load imb.: force 22.4% Step Time Lambda 84050000 1681000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98243e+03 1.19686e+04 1.70920e+01 6.06880e+01 -8.91671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42920e+04 -1.50630e+04 -1.23493e+05 3.11160e+04 -9.23772e+04 Temperature Pressure (bar) Constr. rmsd 3.04754e+02 1.79356e+01 2.02932e-04 DD step 84054999 load imb.: force 23.5% Step Time Lambda 84055000 1681100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95587e+03 1.18410e+04 1.92981e+01 6.98953e+01 -8.97089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31960e+04 -1.50243e+04 -1.23043e+05 3.04137e+04 -9.26294e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -1.37939e+01 1.95257e-04 DD step 84059999 load imb.: force 22.5% Step Time Lambda 84060000 1681200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97992e+03 1.19828e+04 1.52165e+01 6.02039e+01 -8.92146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41180e+04 -1.49660e+04 -1.23260e+05 3.09841e+04 -9.22763e+04 Temperature Pressure (bar) Constr. rmsd 3.03461e+02 1.59258e+00 2.01068e-04 DD step 84064999 load imb.: force 20.7% Step Time Lambda 84065000 1681300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04700e+03 1.19315e+04 2.56814e+01 4.79271e+01 -8.92709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41870e+04 -1.50306e+04 -1.23436e+05 3.07831e+04 -9.26532e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 2.58463e+01 2.04828e-04 DD step 84069999 load imb.: force 20.4% Step Time Lambda 84070000 1681400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01091e+03 1.19273e+04 8.49385e+00 5.50769e+01 -8.94299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41218e+04 -1.51238e+04 -1.23674e+05 3.06139e+04 -9.30598e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 -1.19782e+02 2.09864e-04 DD step 84074999 load imb.: force 23.3% Step Time Lambda 84075000 1681500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19179e+03 1.19080e+04 2.53280e+01 3.97968e+01 -8.88223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37850e+04 -1.50822e+04 -1.22525e+05 3.04312e+04 -9.20934e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 2.81591e+01 2.04853e-04 DD step 84079999 load imb.: force 21.4% Step Time Lambda 84080000 1681600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23526e+03 1.19300e+04 1.41358e+01 5.24944e+01 -8.90549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44647e+04 -1.50556e+04 -1.23343e+05 3.10757e+04 -9.22677e+04 Temperature Pressure (bar) Constr. rmsd 3.04358e+02 2.95616e+01 2.12079e-04 Writing checkpoint, step 84083840 at Fri Apr 3 12:08:43 2015 DD step 84084999 load imb.: force 25.5% Step Time Lambda 84085000 1681700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92165e+03 1.18432e+04 1.61969e+01 5.68627e+01 -8.95003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40189e+04 -1.49302e+04 -1.23612e+05 3.08611e+04 -9.27504e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 -3.52987e+01 2.04706e-04 DD step 84089999 load imb.: force 25.3% Step Time Lambda 84090000 1681800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96970e+03 1.17392e+04 2.16851e+01 3.92016e+01 -8.95775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36047e+04 -1.48238e+04 -1.23236e+05 3.06842e+04 -9.25520e+04 Temperature Pressure (bar) Constr. rmsd 3.00525e+02 -5.19851e+01 1.96523e-04 DD step 84094999 load imb.: force 21.2% Step Time Lambda 84095000 1681900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04718e+03 1.17579e+04 1.77284e+01 7.17477e+01 -8.87275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38987e+04 -1.50345e+04 -1.22766e+05 3.05735e+04 -9.21928e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 8.93367e+01 1.85888e-04 DD step 84099999 load imb.: force 20.1% Step Time Lambda 84100000 1682000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07000e+03 1.19971e+04 1.21832e+01 5.32903e+01 -8.95648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37723e+04 -1.49723e+04 -1.23177e+05 3.07373e+04 -9.24395e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 7.00237e+01 1.97141e-04 DD step 84104999 load imb.: force 22.9% Step Time Lambda 84105000 1682100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08149e+03 1.17841e+04 1.39373e+01 6.21230e+01 -8.94814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36511e+04 -1.50733e+04 -1.23264e+05 3.04088e+04 -9.28554e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 4.46780e+00 1.85495e-04 DD step 84109999 load imb.: force 29.1% Step Time Lambda 84110000 1682200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93993e+03 1.20926e+04 1.66757e+01 5.31740e+01 -8.86313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50011e+04 -1.52194e+04 -1.23749e+05 3.04311e+04 -9.33184e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 3.94153e+01 2.02174e-04 DD step 84114999 load imb.: force 21.2% Step Time Lambda 84115000 1682300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05931e+03 1.18244e+04 1.19024e+01 7.20314e+01 -8.95642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37187e+04 -1.50031e+04 -1.23318e+05 3.05964e+04 -9.27220e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 1.76304e+01 1.90605e-04 DD step 84119999 load imb.: force 22.6% Step Time Lambda 84120000 1682400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02032e+03 1.20111e+04 9.60214e+00 4.74633e+01 -8.94266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43713e+04 -1.50830e+04 -1.23792e+05 3.08010e+04 -9.29913e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 4.64052e+01 1.97009e-04 DD step 84124999 load imb.: force 19.2% Step Time Lambda 84125000 1682500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02953e+03 1.21733e+04 1.04127e+01 5.10151e+01 -8.96996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39507e+04 -1.51610e+04 -1.23547e+05 3.05689e+04 -9.29780e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 3.97261e+00 1.95637e-04 DD step 84129999 load imb.: force 23.5% Step Time Lambda 84130000 1682600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16055e+03 1.17701e+04 1.57575e+01 4.79704e+01 -8.95135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39420e+04 -1.49568e+04 -1.23418e+05 3.03839e+04 -9.30341e+04 Temperature Pressure (bar) Constr. rmsd 2.97583e+02 4.85079e+00 1.93488e-04 DD step 84134999 load imb.: force 20.0% Step Time Lambda 84135000 1682700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80934e+03 1.20213e+04 2.19835e+01 7.22234e+01 -8.93580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40072e+04 -1.50924e+04 -1.23533e+05 3.05837e+04 -9.29491e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 -9.23719e+00 1.95529e-04 DD step 84139999 load imb.: force 20.6% Step Time Lambda 84140000 1682800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97938e+03 1.18405e+04 1.26433e+01 6.70054e+01 -8.94231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46282e+04 -1.50787e+04 -1.24231e+05 3.05458e+04 -9.36848e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 2.44472e+01 1.92299e-04 DD step 84144999 load imb.: force 21.1% Step Time Lambda 84145000 1682900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98535e+03 1.19168e+04 1.65664e+01 6.67209e+01 -8.88645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43119e+04 -1.50178e+04 -1.23209e+05 3.05895e+04 -9.26191e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 3.26577e+01 1.99033e-04 DD step 84149999 load imb.: force 22.4% Step Time Lambda 84150000 1683000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04681e+03 1.19839e+04 1.61849e+01 7.56765e+01 -8.91618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41785e+04 -1.51367e+04 -1.23354e+05 3.08045e+04 -9.25500e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 -2.50259e+01 1.88440e-04 DD step 84154999 load imb.: force 22.5% Step Time Lambda 84155000 1683100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12285e+03 1.19660e+04 1.70062e+01 6.17050e+01 -8.94272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39696e+04 -1.49644e+04 -1.23194e+05 3.06444e+04 -9.25491e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 4.40848e+01 2.02589e-04 DD step 84159999 load imb.: force 22.6% Step Time Lambda 84160000 1683200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17114e+03 1.20258e+04 1.55031e+01 5.30490e+01 -8.97496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40088e+04 -1.50996e+04 -1.23593e+05 3.06781e+04 -9.29145e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -3.85769e+01 1.99639e-04 DD step 84164999 load imb.: force 22.1% Step Time Lambda 84165000 1683300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86062e+03 1.20416e+04 1.96805e+01 4.54949e+01 -8.92464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45978e+04 -1.50029e+04 -1.23880e+05 3.06746e+04 -9.32052e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 7.42713e+00 1.94218e-04 DD step 84169999 load imb.: force 20.1% Step Time Lambda 84170000 1683400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98514e+03 1.16703e+04 1.50796e+01 5.56697e+01 -8.93074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37402e+04 -1.48905e+04 -1.23212e+05 3.08683e+04 -9.23436e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 -1.08979e+02 2.00893e-04 DD step 84174999 load imb.: force 23.0% Step Time Lambda 84175000 1683500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01270e+03 1.18572e+04 1.59915e+01 5.83686e+01 -8.94578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42137e+04 -1.50256e+04 -1.23753e+05 3.05291e+04 -9.32238e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -3.07338e+01 1.94655e-04 DD step 84179999 load imb.: force 25.7% Step Time Lambda 84180000 1683600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91324e+03 1.18675e+04 8.91837e+00 5.69846e+01 -8.90591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39840e+04 -1.50241e+04 -1.23221e+05 3.05476e+04 -9.26730e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 5.18377e+01 1.93952e-04 DD step 84184999 load imb.: force 20.0% Step Time Lambda 84185000 1683700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09904e+03 1.17420e+04 1.78843e+01 7.47480e+01 -8.88807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40773e+04 -1.50032e+04 -1.23028e+05 3.05449e+04 -9.24827e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 1.06086e+02 1.88695e-04 DD step 84189999 load imb.: force 21.8% Step Time Lambda 84190000 1683800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19705e+03 1.18683e+04 1.91641e+01 5.29463e+01 -8.93471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34610e+04 -1.50067e+04 -1.22677e+05 3.13986e+04 -9.12788e+04 Temperature Pressure (bar) Constr. rmsd 3.07521e+02 6.08674e+01 2.02034e-04 DD step 84194999 load imb.: force 23.1% Step Time Lambda 84195000 1683900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01301e+03 1.18488e+04 6.98557e+00 4.29507e+01 -8.95147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36831e+04 -1.50212e+04 -1.23307e+05 3.13138e+04 -9.19935e+04 Temperature Pressure (bar) Constr. rmsd 3.06691e+02 -2.32293e+00 2.15515e-04 DD step 84199999 load imb.: force 22.8% Step Time Lambda 84200000 1684000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08812e+03 1.18380e+04 2.01990e+01 8.52477e+01 -8.88552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38581e+04 -1.49418e+04 -1.22624e+05 3.07581e+04 -9.18655e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 6.92257e+01 1.96401e-04 DD step 84204999 load imb.: force 25.6% Step Time Lambda 84205000 1684100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05023e+03 1.19498e+04 2.12815e+01 4.42960e+01 -8.92279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40892e+04 -1.48912e+04 -1.23143e+05 3.06086e+04 -9.25342e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 4.57654e+01 1.90333e-04 DD step 84209999 load imb.: force 20.5% Step Time Lambda 84210000 1684200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95391e+03 1.18605e+04 2.40100e+01 6.66040e+01 -8.87130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43414e+04 -1.50510e+04 -1.23200e+05 3.05521e+04 -9.26482e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 7.06545e+01 2.05755e-04 DD step 84214999 load imb.: force 22.0% Step Time Lambda 84215000 1684300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93953e+03 1.18983e+04 1.45756e+01 6.85929e+01 -8.84136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38692e+04 -1.50483e+04 -1.22410e+05 3.11333e+04 -9.12768e+04 Temperature Pressure (bar) Constr. rmsd 3.04923e+02 -4.76260e+00 2.08030e-04 DD step 84219999 load imb.: force 25.7% Step Time Lambda 84220000 1684400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92661e+03 1.20468e+04 1.59831e+01 6.78017e+01 -8.84964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45642e+04 -1.50874e+04 -1.23091e+05 3.04675e+04 -9.26232e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 3.17700e+01 2.04758e-04 DD step 84224999 load imb.: force 24.4% Step Time Lambda 84225000 1684500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15833e+03 1.20233e+04 1.69294e+01 5.21507e+01 -8.91916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43110e+04 -1.51404e+04 -1.23392e+05 3.02247e+04 -9.31676e+04 Temperature Pressure (bar) Constr. rmsd 2.96024e+02 3.71973e+01 1.99098e-04 DD step 84229999 load imb.: force 23.7% Step Time Lambda 84230000 1684600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11760e+03 1.17334e+04 1.08545e+01 4.93752e+01 -8.87490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39004e+04 -1.49657e+04 -1.22704e+05 3.06247e+04 -9.20791e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 -7.59376e+00 1.97572e-04 DD step 84234999 load imb.: force 22.9% Step Time Lambda 84235000 1684700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99786e+03 1.17190e+04 1.68799e+01 6.40524e+01 -8.94671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36146e+04 -1.48601e+04 -1.23144e+05 3.04797e+04 -9.26643e+04 Temperature Pressure (bar) Constr. rmsd 2.98521e+02 3.57817e+01 1.91644e-04 DD step 84239999 load imb.: force 24.6% Step Time Lambda 84240000 1684800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95606e+03 1.19039e+04 1.32221e+01 6.53118e+01 -8.90484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37113e+04 -1.48838e+04 -1.22705e+05 3.06199e+04 -9.20850e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -2.35153e+01 1.93299e-04 DD step 84244999 load imb.: force 21.3% Step Time Lambda 84245000 1684900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11168e+03 1.21357e+04 2.67272e+01 7.45754e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40389e+04 -1.50807e+04 -1.23113e+05 3.05922e+04 -9.25206e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 7.01297e+01 1.96234e-04 DD step 84249999 load imb.: force 21.0% Step Time Lambda 84250000 1685000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81120e+03 1.20109e+04 1.65507e+01 5.73536e+01 -8.89115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36508e+04 -1.49901e+04 -1.22656e+05 3.08333e+04 -9.18232e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 3.76003e+01 2.05194e-04 DD step 84254999 load imb.: force 20.0% Step Time Lambda 84255000 1685100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16463e+03 1.19030e+04 1.95899e+01 6.25646e+01 -8.96328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37444e+04 -1.51551e+04 -1.23383e+05 3.05667e+04 -9.28158e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 7.32740e+00 1.97592e-04 DD step 84259999 load imb.: force 22.4% Step Time Lambda 84260000 1685200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21001e+03 1.17475e+04 1.90740e+01 4.61281e+01 -8.87437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38285e+04 -1.50901e+04 -1.22640e+05 3.04927e+04 -9.21470e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 4.26027e+01 1.97434e-04 DD step 84264999 load imb.: force 24.3% Step Time Lambda 84265000 1685300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02077e+03 1.19802e+04 1.94097e+01 5.49753e+01 -8.95259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43611e+04 -1.51379e+04 -1.23950e+05 3.07446e+04 -9.32049e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 5.07696e+00 1.93516e-04 DD step 84269999 load imb.: force 20.7% Step Time Lambda 84270000 1685400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11321e+03 1.17663e+04 1.46830e+01 4.84366e+01 -8.94173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.49107e+04 -1.23956e+05 3.08036e+04 -9.31528e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 4.97630e+01 2.03878e-04 DD step 84274999 load imb.: force 20.8% Step Time Lambda 84275000 1685500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02432e+03 1.16866e+04 1.82535e+01 5.67371e+01 -8.91062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36718e+04 -1.48669e+04 -1.22859e+05 3.06153e+04 -9.22438e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 7.71953e+01 2.00566e-04 DD step 84279999 load imb.: force 22.7% Step Time Lambda 84280000 1685600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00547e+03 1.18881e+04 9.91573e+00 5.43936e+01 -8.86545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35751e+04 -1.51025e+04 -1.22374e+05 3.07989e+04 -9.15752e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -4.26446e+01 1.94148e-04 DD step 84284999 load imb.: force 25.4% Step Time Lambda 84285000 1685700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12599e+03 1.18988e+04 7.20412e+00 7.03632e+01 -8.97318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35798e+04 -1.49677e+04 -1.23177e+05 3.08487e+04 -9.23283e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 -3.95588e+00 1.86997e-04 DD step 84289999 load imb.: force 21.8% Step Time Lambda 84290000 1685800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76278e+03 1.21938e+04 2.60242e+01 6.82634e+01 -8.95751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41116e+04 -1.50700e+04 -1.23706e+05 3.03823e+04 -9.33236e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 -8.32456e+01 2.05011e-04 DD step 84294999 load imb.: force 24.1% Step Time Lambda 84295000 1685900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99161e+03 1.18091e+04 2.22330e+01 5.86816e+01 -8.92410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37048e+04 -1.49817e+04 -1.23046e+05 3.07761e+04 -9.22698e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 4.32200e+01 1.92590e-04 DD step 84299999 load imb.: force 23.4% Step Time Lambda 84300000 1686000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98267e+03 1.19999e+04 2.50506e+01 6.21079e+01 -8.93976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40377e+04 -1.50470e+04 -1.23413e+05 3.03601e+04 -9.30525e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 -2.73586e+01 1.91378e-04 DD step 84304999 load imb.: force 24.6% Step Time Lambda 84305000 1686100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09726e+03 1.19353e+04 1.83951e+01 4.83586e+01 -8.92079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42422e+04 -1.49472e+04 -1.23298e+05 3.08367e+04 -9.24614e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 7.02680e+01 1.98294e-04 DD step 84309999 load imb.: force 20.8% Step Time Lambda 84310000 1686200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97180e+03 1.17477e+04 2.18042e+01 6.54762e+01 -8.93604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33677e+04 -1.48527e+04 -1.22774e+05 3.06903e+04 -9.20838e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 -3.64108e+01 1.93188e-04 DD step 84314999 load imb.: force 27.9% Step Time Lambda 84315000 1686300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92236e+03 1.19441e+04 1.36495e+01 5.66950e+01 -8.95101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29575e+04 -1.50119e+04 -1.22543e+05 3.02830e+04 -9.22597e+04 Temperature Pressure (bar) Constr. rmsd 2.96595e+02 -3.89104e+01 1.86627e-04 DD step 84319999 load imb.: force 23.4% Step Time Lambda 84320000 1686400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86707e+03 1.18344e+04 2.08619e+01 5.14876e+01 -8.84622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43281e+04 -1.50265e+04 -1.23043e+05 3.09034e+04 -9.21396e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 1.39830e+02 2.00883e-04 DD step 84324999 load imb.: force 24.9% Step Time Lambda 84325000 1686500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95873e+03 1.17770e+04 1.81187e+01 5.78244e+01 -8.89443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41884e+04 -1.49082e+04 -1.23229e+05 3.01532e+04 -9.30759e+04 Temperature Pressure (bar) Constr. rmsd 2.95324e+02 2.18990e-01 1.90956e-04 DD step 84329999 load imb.: force 23.3% Step Time Lambda 84330000 1686600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08964e+03 1.20322e+04 1.88577e+01 8.19097e+01 -8.90818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43481e+04 -1.49987e+04 -1.23206e+05 3.09998e+04 -9.22061e+04 Temperature Pressure (bar) Constr. rmsd 3.03616e+02 2.19379e+00 2.00034e-04 DD step 84334999 load imb.: force 24.0% Step Time Lambda 84335000 1686700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14153e+03 1.18406e+04 2.08653e+01 5.65066e+01 -8.96343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39478e+04 -1.50447e+04 -1.23567e+05 3.08542e+04 -9.27131e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 -1.07464e+02 1.97896e-04 DD step 84339999 load imb.: force 21.2% Step Time Lambda 84340000 1686800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12258e+03 1.19997e+04 2.40642e+01 5.44343e+01 -8.91915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41979e+04 -1.51136e+04 -1.23302e+05 3.07161e+04 -9.25861e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 -1.21280e+00 1.95435e-04 DD step 84344999 load imb.: force 23.5% Step Time Lambda 84345000 1686900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05257e+03 1.19953e+04 3.52440e+01 5.49028e+01 -8.93298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42842e+04 -1.50144e+04 -1.23490e+05 3.05950e+04 -9.28954e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 3.06570e+01 2.00241e-04 DD step 84349999 load imb.: force 21.0% Step Time Lambda 84350000 1687000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04736e+03 1.19186e+04 2.93676e+01 6.31641e+01 -8.92195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42280e+04 -1.50573e+04 -1.23446e+05 3.07186e+04 -9.27276e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -2.12333e+01 2.00027e-04 DD step 84354999 load imb.: force 22.6% Step Time Lambda 84355000 1687100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94201e+03 1.20111e+04 1.12483e+01 5.35386e+01 -8.96947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44179e+04 -1.50411e+04 -1.24136e+05 3.07724e+04 -9.33634e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 2.91643e+01 2.02534e-04 DD step 84359999 load imb.: force 24.3% Step Time Lambda 84360000 1687200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07401e+03 1.20083e+04 1.86324e+01 6.33479e+01 -8.90797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40705e+04 -1.50782e+04 -1.23064e+05 3.06062e+04 -9.24579e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 2.74637e+01 1.96632e-04 DD step 84364999 load imb.: force 20.3% Step Time Lambda 84365000 1687300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15109e+03 1.19467e+04 2.03137e+01 7.43860e+01 -8.97375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39016e+04 -1.50602e+04 -1.23507e+05 3.10289e+04 -9.24780e+04 Temperature Pressure (bar) Constr. rmsd 3.03900e+02 -1.61585e+00 2.07372e-04 DD step 84369999 load imb.: force 22.1% Step Time Lambda 84370000 1687400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14221e+03 1.19777e+04 1.12524e+01 6.46938e+01 -8.94235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41159e+04 -1.51201e+04 -1.23464e+05 3.07297e+04 -9.27340e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 3.98964e+01 1.97173e-04 DD step 84374999 load imb.: force 23.5% Step Time Lambda 84375000 1687500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09147e+03 1.18943e+04 2.82831e+01 6.67194e+01 -8.90136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41936e+04 -1.51300e+04 -1.23256e+05 3.06855e+04 -9.25709e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -1.71413e+01 1.91171e-04 DD step 84379999 load imb.: force 24.9% Step Time Lambda 84380000 1687600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99019e+03 1.19810e+04 2.58769e+01 6.78557e+01 -8.87488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44461e+04 -1.51139e+04 -1.23244e+05 3.04344e+04 -9.28095e+04 Temperature Pressure (bar) Constr. rmsd 2.98077e+02 6.74619e+01 1.86251e-04 DD step 84384999 load imb.: force 22.3% Step Time Lambda 84385000 1687700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97078e+03 1.20029e+04 2.45995e+01 6.16878e+01 -8.94535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.51072e+04 -1.24113e+05 3.06786e+04 -9.34345e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 2.27742e+01 2.03667e-04 DD step 84389999 load imb.: force 23.1% Step Time Lambda 84390000 1687800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05288e+03 1.20156e+04 2.03867e+01 4.98943e+01 -8.94531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42296e+04 -1.50154e+04 -1.23559e+05 3.05751e+04 -9.29843e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 2.66062e+01 1.87454e-04 DD step 84394999 load imb.: force 22.3% Step Time Lambda 84395000 1687900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12775e+03 1.17822e+04 2.10735e+01 4.87752e+01 -8.91963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42116e+04 -1.50556e+04 -1.23484e+05 3.03397e+04 -9.31440e+04 Temperature Pressure (bar) Constr. rmsd 2.97150e+02 -4.15438e+01 1.93692e-04 DD step 84399999 load imb.: force 21.1% Step Time Lambda 84400000 1688000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06389e+03 1.19570e+04 1.16021e+01 6.06442e+01 -8.91131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49519e+04 -1.50729e+04 -1.24045e+05 3.04933e+04 -9.35514e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 6.84103e+01 1.93005e-04 DD step 84404999 load imb.: force 23.4% Step Time Lambda 84405000 1688100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15771e+03 1.20371e+04 1.61216e+01 4.49583e+01 -8.91943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43985e+04 -1.51687e+04 -1.23506e+05 3.07589e+04 -9.27468e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 5.10686e+01 1.98985e-04 DD step 84409999 load imb.: force 23.6% Step Time Lambda 84410000 1688200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10231e+03 1.19587e+04 1.03403e+01 5.29209e+01 -8.94831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39727e+04 -1.50321e+04 -1.23364e+05 3.05400e+04 -9.28235e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -7.03501e-01 2.03730e-04 DD step 84414999 load imb.: force 22.1% Step Time Lambda 84415000 1688300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13064e+03 1.19627e+04 1.33161e+01 6.01753e+01 -8.94361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44698e+04 -1.51184e+04 -1.23857e+05 3.05742e+04 -9.32832e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 1.01810e+02 1.92387e-04 DD step 84419999 load imb.: force 22.0% Step Time Lambda 84420000 1688400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04450e+03 1.18725e+04 2.25731e+01 4.47659e+01 -8.93724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40550e+04 -1.51550e+04 -1.23598e+05 3.06478e+04 -9.29503e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 1.25374e+02 1.89802e-04 DD step 84424999 load imb.: force 20.8% Step Time Lambda 84425000 1688500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02161e+03 1.18545e+04 9.90995e+00 4.27258e+01 -8.90285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40528e+04 -1.50890e+04 -1.23242e+05 3.04310e+04 -9.28105e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 9.76194e+01 2.00877e-04 DD step 84429999 load imb.: force 25.9% Step Time Lambda 84430000 1688600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02977e+03 1.19714e+04 2.53198e+01 6.48202e+01 -8.93138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36536e+04 -1.49923e+04 -1.22868e+05 3.08588e+04 -9.20096e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 -1.68713e+01 1.99366e-04 DD step 84434999 load imb.: force 23.1% Step Time Lambda 84435000 1688700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22001e+03 1.18377e+04 1.71112e+01 6.45872e+01 -8.95052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36121e+04 -1.50146e+04 -1.22993e+05 3.09397e+04 -9.20528e+04 Temperature Pressure (bar) Constr. rmsd 3.03027e+02 1.15512e+02 1.87458e-04 DD step 84439999 load imb.: force 23.8% Step Time Lambda 84440000 1688800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10034e+03 1.20828e+04 1.16946e+01 5.56223e+01 -8.87870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41619e+04 -1.52255e+04 -1.22924e+05 3.04728e+04 -9.24511e+04 Temperature Pressure (bar) Constr. rmsd 2.98454e+02 -5.35674e+01 1.91177e-04 DD step 84444999 load imb.: force 23.4% Step Time Lambda 84445000 1688900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12760e+03 1.17693e+04 1.47820e+01 5.44301e+01 -8.92892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37604e+04 -1.50343e+04 -1.23118e+05 3.06716e+04 -9.24462e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 4.37220e+01 1.96956e-04 DD step 84449999 load imb.: force 23.5% Step Time Lambda 84450000 1689000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05289e+03 1.18780e+04 1.79070e+01 6.36943e+01 -8.93665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44215e+04 -1.49894e+04 -1.23765e+05 3.07122e+04 -9.30528e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 -2.30035e+01 1.90415e-04 DD step 84454999 load imb.: force 22.2% Step Time Lambda 84455000 1689100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03606e+03 1.16591e+04 1.75107e+01 4.72995e+01 -8.95957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34797e+04 -1.50105e+04 -1.23326e+05 3.08183e+04 -9.25076e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 2.24410e+01 1.86743e-04 DD step 84459999 load imb.: force 21.6% Step Time Lambda 84460000 1689200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97033e+03 1.19174e+04 1.71378e+01 5.04223e+01 -8.92218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40761e+04 -1.50557e+04 -1.23398e+05 3.09687e+04 -9.24296e+04 Temperature Pressure (bar) Constr. rmsd 3.03311e+02 8.80913e+00 1.89781e-04 DD step 84464999 load imb.: force 21.6% Step Time Lambda 84465000 1689300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86214e+03 1.18582e+04 1.23778e+01 4.43309e+01 -8.89986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39376e+04 -1.50412e+04 -1.23200e+05 3.13210e+04 -9.18793e+04 Temperature Pressure (bar) Constr. rmsd 3.06761e+02 4.90768e+01 2.00415e-04 DD step 84469999 load imb.: force 20.7% Step Time Lambda 84470000 1689400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20432e+03 1.21191e+04 1.72197e+01 6.26032e+01 -8.88183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40408e+04 -1.51060e+04 -1.22562e+05 3.09234e+04 -9.16385e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 -5.05568e+01 2.05183e-04 DD step 84474999 load imb.: force 23.6% Step Time Lambda 84475000 1689500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92783e+03 1.17656e+04 2.07762e+01 4.62619e+01 -8.96870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32357e+04 -1.48388e+04 -1.23001e+05 3.05595e+04 -9.24415e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 8.07982e+01 1.96751e-04 DD step 84479999 load imb.: force 23.5% Step Time Lambda 84480000 1689600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95533e+03 1.17962e+04 2.31853e+01 5.51258e+01 -8.89681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41203e+04 -1.49178e+04 -1.23176e+05 3.10927e+04 -9.20836e+04 Temperature Pressure (bar) Constr. rmsd 3.04525e+02 1.15962e+02 1.94367e-04 DD step 84484999 load imb.: force 21.3% Step Time Lambda 84485000 1689700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98051e+03 1.18185e+04 9.69320e+00 8.37053e+01 -8.93072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40286e+04 -1.49562e+04 -1.23400e+05 3.01873e+04 -9.32123e+04 Temperature Pressure (bar) Constr. rmsd 2.95657e+02 8.55218e+01 2.00917e-04 DD step 84489999 load imb.: force 21.4% Step Time Lambda 84490000 1689800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10740e+03 1.19155e+04 3.58324e+01 7.34446e+01 -8.90366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39449e+04 -1.51095e+04 -1.22959e+05 3.01874e+04 -9.27715e+04 Temperature Pressure (bar) Constr. rmsd 2.95659e+02 -6.20004e+01 2.01001e-04 DD step 84494999 load imb.: force 21.0% Step Time Lambda 84495000 1689900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20638e+03 1.18131e+04 1.19794e+01 4.43889e+01 -8.95832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35774e+04 -1.49878e+04 -1.23073e+05 3.03080e+04 -9.27645e+04 Temperature Pressure (bar) Constr. rmsd 2.96840e+02 -6.18150e+01 1.97396e-04 DD step 84499999 load imb.: force 19.9% Step Time Lambda 84500000 1690000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72252e+03 1.19192e+04 3.18412e+01 6.11279e+01 -8.91443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39869e+04 -1.49328e+04 -1.23329e+05 3.06692e+04 -9.26602e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 -1.10984e+02 1.95163e-04 DD step 84504999 load imb.: force 22.0% Step Time Lambda 84505000 1690100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16285e+03 1.19921e+04 1.88598e+01 5.47691e+01 -8.88287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44839e+04 -1.50941e+04 -1.23178e+05 3.04996e+04 -9.26785e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 -7.24469e+01 1.93803e-04 DD step 84509999 load imb.: force 19.8% Step Time Lambda 84510000 1690200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13170e+03 1.17029e+04 2.16203e+01 6.41050e+01 -8.96356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37202e+04 -1.50115e+04 -1.23447e+05 3.06854e+04 -9.27615e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -5.85793e+01 1.89913e-04 DD step 84514999 load imb.: force 22.4% Step Time Lambda 84515000 1690300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08512e+03 1.19622e+04 1.44806e+01 5.22809e+01 -8.91451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38739e+04 -1.50904e+04 -1.22995e+05 3.03852e+04 -9.26102e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 1.87881e+01 1.96601e-04 DD step 84519999 load imb.: force 21.5% Step Time Lambda 84520000 1690400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00214e+03 1.20900e+04 2.12385e+01 7.59789e+01 -8.90885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42335e+04 -1.51168e+04 -1.23249e+05 3.09838e+04 -9.22657e+04 Temperature Pressure (bar) Constr. rmsd 3.03458e+02 4.94842e+01 1.92156e-04 DD step 84524999 load imb.: force 21.8% Step Time Lambda 84525000 1690500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04320e+03 1.18095e+04 2.01020e+01 5.82648e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38370e+04 -1.49536e+04 -1.23147e+05 3.04904e+04 -9.26562e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 5.12626e+01 1.91573e-04 DD step 84529999 load imb.: force 21.6% Step Time Lambda 84530000 1690600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16056e+03 1.17635e+04 2.60248e+01 5.78132e+01 -8.92473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37670e+04 -1.48765e+04 -1.22883e+05 3.04911e+04 -9.23918e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 1.03660e+02 1.92396e-04 DD step 84534999 load imb.: force 24.1% Step Time Lambda 84535000 1690700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01696e+03 1.18876e+04 2.80610e+01 4.54180e+01 -8.96022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34289e+04 -1.49444e+04 -1.22997e+05 3.08126e+04 -9.21849e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 2.83812e+01 2.06897e-04 DD step 84539999 load imb.: force 23.8% Step Time Lambda 84540000 1690800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20138e+03 1.17322e+04 2.39758e+01 4.95941e+01 -8.94117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40484e+04 -1.49096e+04 -1.23362e+05 3.05743e+04 -9.27882e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 2.43572e+01 1.85410e-04 Writing checkpoint, step 84540655 at Fri Apr 3 12:23:43 2015 DD step 84544999 load imb.: force 21.5% Step Time Lambda 84545000 1690900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02979e+03 1.19111e+04 3.26988e+01 7.11080e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40214e+04 -1.49777e+04 -1.23238e+05 3.08252e+04 -9.24125e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 -8.69986e+01 1.98003e-04 DD step 84549999 load imb.: force 22.3% Step Time Lambda 84550000 1691000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06391e+03 1.16944e+04 1.71236e+01 6.02456e+01 -8.92807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36780e+04 -1.48759e+04 -1.22999e+05 3.03111e+04 -9.26878e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 -4.45184e+01 1.86116e-04 DD step 84554999 load imb.: force 21.4% Step Time Lambda 84555000 1691100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16165e+03 1.20176e+04 3.44970e+01 3.51196e+01 -8.88971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49002e+04 -1.51394e+04 -1.23688e+05 3.07326e+04 -9.29552e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 1.32753e+02 2.10448e-04 DD step 84559999 load imb.: force 21.9% Step Time Lambda 84560000 1691200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19722e+03 1.18953e+04 1.64266e+01 7.10373e+01 -8.89783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38718e+04 -1.49267e+04 -1.22597e+05 3.08090e+04 -9.17878e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 6.86129e+01 1.93233e-04 DD step 84564999 load imb.: force 21.0% Step Time Lambda 84565000 1691300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99094e+03 1.19211e+04 1.82380e+01 4.99782e+01 -8.97374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40132e+04 -1.49459e+04 -1.23716e+05 3.08966e+04 -9.28196e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 -3.13312e+01 1.94938e-04 DD step 84569999 load imb.: force 22.7% Step Time Lambda 84570000 1691400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89619e+03 1.19289e+04 2.88018e+01 5.39147e+01 -8.92242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43702e+04 -1.49040e+04 -1.23591e+05 3.03907e+04 -9.31999e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 -2.85632e+01 1.91397e-04 DD step 84574999 load imb.: force 21.9% Step Time Lambda 84575000 1691500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02059e+03 1.21137e+04 1.53207e+01 7.14340e+01 -8.88288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43982e+04 -1.52066e+04 -1.23213e+05 3.07906e+04 -9.24219e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 4.81719e+01 2.01201e-04 DD step 84579999 load imb.: force 19.9% Step Time Lambda 84580000 1691600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25591e+03 1.19649e+04 2.54307e+01 6.78031e+01 -8.90901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40666e+04 -1.51005e+04 -1.22943e+05 3.02326e+04 -9.27107e+04 Temperature Pressure (bar) Constr. rmsd 2.96101e+02 4.93575e+01 1.99296e-04 DD step 84584999 load imb.: force 22.2% Step Time Lambda 84585000 1691700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90035e+03 1.17950e+04 2.52668e+01 6.58018e+01 -8.95407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38190e+04 -1.49434e+04 -1.23517e+05 3.04127e+04 -9.31040e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 1.34044e+01 1.92277e-04 DD step 84589999 load imb.: force 20.4% Step Time Lambda 84590000 1691800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95331e+03 1.19135e+04 3.92100e+01 5.61220e+01 -8.88907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36638e+04 -1.50880e+04 -1.22680e+05 3.03457e+04 -9.23347e+04 Temperature Pressure (bar) Constr. rmsd 2.97209e+02 8.03681e+01 1.94897e-04 DD step 84594999 load imb.: force 21.1% Step Time Lambda 84595000 1691900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12119e+03 1.20039e+04 2.34004e+01 7.07842e+01 -8.96002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41381e+04 -1.51255e+04 -1.23645e+05 3.07237e+04 -9.29210e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 -2.20303e+01 2.13269e-04 DD step 84599999 load imb.: force 21.4% Step Time Lambda 84600000 1692000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09468e+03 1.17828e+04 1.83267e+01 8.25915e+01 -8.96091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36538e+04 -1.51084e+04 -1.23393e+05 3.01022e+04 -9.32907e+04 Temperature Pressure (bar) Constr. rmsd 2.94824e+02 -5.24785e+00 1.91448e-04 DD step 84604999 load imb.: force 20.8% Step Time Lambda 84605000 1692100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97062e+03 1.19124e+04 2.06461e+01 4.65883e+01 -8.93735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38304e+04 -1.50551e+04 -1.23309e+05 3.04632e+04 -9.28454e+04 Temperature Pressure (bar) Constr. rmsd 2.98360e+02 7.22343e+01 2.07856e-04 DD step 84609999 load imb.: force 22.3% Step Time Lambda 84610000 1692200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88053e+03 1.18177e+04 2.57183e+01 6.01857e+01 -8.92603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38021e+04 -1.49752e+04 -1.23254e+05 3.05583e+04 -9.26954e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 -2.49438e+01 1.81584e-04 DD step 84614999 load imb.: force 21.0% Step Time Lambda 84615000 1692300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90428e+03 1.17702e+04 2.25404e+01 4.45721e+01 -8.92918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40470e+04 -1.49324e+04 -1.23530e+05 3.07353e+04 -9.27943e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 3.94972e+01 1.94975e-04 DD step 84619999 load imb.: force 23.0% Step Time Lambda 84620000 1692400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02923e+03 1.19754e+04 2.02335e+01 6.42046e+01 -8.94892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42030e+04 -1.50008e+04 -1.23604e+05 3.01101e+04 -9.34938e+04 Temperature Pressure (bar) Constr. rmsd 2.94902e+02 3.08718e+01 1.93308e-04 DD step 84624999 load imb.: force 23.8% Step Time Lambda 84625000 1692500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07354e+03 1.18891e+04 1.98322e+01 5.03449e+01 -8.85615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41353e+04 -1.49497e+04 -1.22614e+05 3.06198e+04 -9.19938e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 -1.21281e+01 2.00504e-04 DD step 84629999 load imb.: force 22.8% Step Time Lambda 84630000 1692600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81127e+03 1.18791e+04 1.90977e+01 5.57543e+01 -8.92276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37006e+04 -1.49154e+04 -1.23078e+05 3.03922e+04 -9.26863e+04 Temperature Pressure (bar) Constr. rmsd 2.97664e+02 -8.65395e+01 1.93705e-04 DD step 84634999 load imb.: force 22.2% Step Time Lambda 84635000 1692700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03860e+03 1.18001e+04 2.98782e+01 4.37596e+01 -8.96808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36963e+04 -1.49671e+04 -1.23432e+05 3.06666e+04 -9.27654e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 8.42277e+01 1.96613e-04 DD step 84639999 load imb.: force 22.9% Step Time Lambda 84640000 1692800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06614e+03 1.18458e+04 2.14551e+01 5.49137e+01 -8.93811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42178e+04 -1.51307e+04 -1.23741e+05 3.05005e+04 -9.32408e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -1.41894e+01 1.95180e-04 DD step 84644999 load imb.: force 25.7% Step Time Lambda 84645000 1692900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07058e+03 1.18213e+04 3.16311e+01 4.30132e+01 -8.96948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34364e+04 -1.49762e+04 -1.23141e+05 3.09638e+04 -9.21771e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 2.43751e+01 1.96515e-04 DD step 84649999 load imb.: force 19.7% Step Time Lambda 84650000 1693000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05003e+03 1.20061e+04 1.67077e+01 5.91915e+01 -8.90918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37087e+04 -1.51698e+04 -1.22838e+05 3.05119e+04 -9.23263e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 6.04827e+00 1.88487e-04 DD step 84654999 load imb.: force 21.0% Step Time Lambda 84655000 1693100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08458e+03 1.19259e+04 1.42237e+01 7.15405e+01 -8.92562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32578e+04 -1.48800e+04 -1.22298e+05 3.02435e+04 -9.20543e+04 Temperature Pressure (bar) Constr. rmsd 2.96208e+02 -2.87453e+01 1.96116e-04 DD step 84659999 load imb.: force 21.0% Step Time Lambda 84660000 1693200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08333e+03 1.18553e+04 1.68423e+01 3.83609e+01 -8.93775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36192e+04 -1.50573e+04 -1.23060e+05 3.03777e+04 -9.26824e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 -6.03861e+00 1.98885e-04 DD step 84664999 load imb.: force 23.5% Step Time Lambda 84665000 1693300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23036e+03 1.19274e+04 2.32345e+01 5.25893e+01 -8.95944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33609e+04 -1.52163e+04 -1.22938e+05 3.05543e+04 -9.23837e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 -2.06843e+01 1.98460e-04 DD step 84669999 load imb.: force 26.4% Step Time Lambda 84670000 1693400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21293e+03 1.19647e+04 1.56800e+01 6.84804e+01 -8.90864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35568e+04 -1.50331e+04 -1.22414e+05 3.07143e+04 -9.17002e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 4.38417e+01 1.99578e-04 DD step 84674999 load imb.: force 26.1% Step Time Lambda 84675000 1693500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12216e+03 1.21225e+04 2.29491e+01 7.61953e+01 -8.98700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.50084e+04 -1.23643e+05 3.06249e+04 -9.30180e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 8.74624e+01 1.92680e-04 DD step 84679999 load imb.: force 20.3% Step Time Lambda 84680000 1693600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83342e+03 1.20186e+04 9.31869e+00 7.51304e+01 -8.90403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41895e+04 -1.49702e+04 -1.23263e+05 3.07353e+04 -9.25282e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -2.27066e+01 1.93242e-04 DD step 84684999 load imb.: force 20.5% Step Time Lambda 84685000 1693700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88436e+03 1.20985e+04 1.77644e+01 6.92088e+01 -8.97818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40629e+04 -1.51428e+04 -1.23918e+05 3.07105e+04 -9.32072e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 -8.31992e+01 2.12444e-04 DD step 84689999 load imb.: force 21.8% Step Time Lambda 84690000 1693800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86612e+03 1.18262e+04 1.71650e+01 5.56668e+01 -8.95411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42274e+04 -1.48797e+04 -1.23883e+05 3.06942e+04 -9.31889e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 8.09506e+01 1.91696e-04 DD step 84694999 load imb.: force 19.9% Step Time Lambda 84695000 1693900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91788e+03 1.17536e+04 2.17158e+01 7.04347e+01 -8.91062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38071e+04 -1.49331e+04 -1.23083e+05 3.04395e+04 -9.26433e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 -1.20019e+01 1.89319e-04 DD step 84699999 load imb.: force 23.5% Step Time Lambda 84700000 1694000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24071e+03 1.17616e+04 2.37381e+01 5.59012e+01 -8.96803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35870e+04 -1.50920e+04 -1.23277e+05 3.05667e+04 -9.27105e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 3.51902e+01 1.96158e-04 DD step 84704999 load imb.: force 21.3% Step Time Lambda 84705000 1694100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03247e+03 1.17920e+04 2.60231e+01 6.36979e+01 -8.92660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34060e+04 -1.47421e+04 -1.22500e+05 3.08126e+04 -9.16874e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 5.19695e+01 2.00207e-04 DD step 84709999 load imb.: force 21.9% Step Time Lambda 84710000 1694200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96137e+03 1.19476e+04 1.60288e+01 4.65049e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40556e+04 -1.49990e+04 -1.23339e+05 3.09024e+04 -9.24362e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 2.44547e+01 2.10670e-04 DD step 84714999 load imb.: force 22.1% Step Time Lambda 84715000 1694300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16706e+03 1.17797e+04 1.67707e+01 4.68586e+01 -8.93275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37405e+04 -1.50406e+04 -1.23098e+05 3.04553e+04 -9.26430e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 7.22111e+01 1.89062e-04 DD step 84719999 load imb.: force 23.3% Step Time Lambda 84720000 1694400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09781e+03 1.19359e+04 2.21901e+01 5.07742e+01 -8.98771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40327e+04 -1.51823e+04 -1.23985e+05 3.06658e+04 -9.33196e+04 Temperature Pressure (bar) Constr. rmsd 3.00344e+02 -1.66310e+01 2.10766e-04 DD step 84724999 load imb.: force 21.3% Step Time Lambda 84725000 1694500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13097e+03 1.21439e+04 2.50079e+01 7.47341e+01 -8.93194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41112e+04 -1.52151e+04 -1.23271e+05 3.04655e+04 -9.28055e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 -9.27920e+00 1.90284e-04 DD step 84729999 load imb.: force 23.7% Step Time Lambda 84730000 1694600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10565e+03 1.17103e+04 1.86212e+01 5.45977e+01 -8.86350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41853e+04 -1.49708e+04 -1.22902e+05 3.07938e+04 -9.21081e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 1.97208e+01 1.92922e-04 DD step 84734999 load imb.: force 21.7% Step Time Lambda 84735000 1694700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00478e+03 1.16690e+04 1.40454e+01 5.02548e+01 -8.95009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.49080e+04 -1.23545e+05 3.07887e+04 -9.27567e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 7.60266e+01 1.96438e-04 DD step 84739999 load imb.: force 24.0% Step Time Lambda 84740000 1694800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01098e+03 1.17457e+04 2.27229e+01 7.54104e+01 -8.95762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35521e+04 -1.49780e+04 -1.23252e+05 3.11843e+04 -9.20672e+04 Temperature Pressure (bar) Constr. rmsd 3.05423e+02 -2.94222e+01 1.92082e-04 DD step 84744999 load imb.: force 21.3% Step Time Lambda 84745000 1694900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16146e+03 1.16140e+04 1.58515e+01 5.10185e+01 -8.93626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37167e+04 -1.49852e+04 -1.23222e+05 3.06871e+04 -9.25350e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 8.29858e+01 1.94962e-04 DD step 84749999 load imb.: force 22.7% Step Time Lambda 84750000 1695000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08737e+03 1.20459e+04 1.12139e+01 6.91349e+01 -8.94622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42997e+04 -1.50295e+04 -1.23578e+05 3.10234e+04 -9.25543e+04 Temperature Pressure (bar) Constr. rmsd 3.03847e+02 -7.56740e+01 1.92875e-04 DD step 84754999 load imb.: force 19.9% Step Time Lambda 84755000 1695100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13673e+03 1.19738e+04 1.89280e+01 4.20475e+01 -8.96725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43685e+04 -1.50789e+04 -1.23948e+05 3.02855e+04 -9.36630e+04 Temperature Pressure (bar) Constr. rmsd 2.96619e+02 6.27078e+01 2.05592e-04 DD step 84759999 load imb.: force 20.5% Step Time Lambda 84760000 1695200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17933e+03 1.20462e+04 2.15985e+01 5.72900e+01 -8.94944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43086e+04 -1.50943e+04 -1.23593e+05 3.06425e+04 -9.29504e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 4.46346e+01 1.99751e-04 DD step 84764999 load imb.: force 19.8% Step Time Lambda 84765000 1695300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06650e+03 1.20119e+04 4.42620e+01 4.75825e+01 -8.94873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43131e+04 -1.51228e+04 -1.23753e+05 3.07297e+04 -9.30232e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -6.07361e+01 1.91392e-04 DD step 84769999 load imb.: force 19.9% Step Time Lambda 84770000 1695400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11890e+03 1.16432e+04 1.56174e+01 4.73606e+01 -8.99274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34914e+04 -1.49952e+04 -1.23589e+05 3.10335e+04 -9.25554e+04 Temperature Pressure (bar) Constr. rmsd 3.03946e+02 -7.72530e+01 2.07879e-04 DD step 84774999 load imb.: force 22.4% Step Time Lambda 84775000 1695500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99535e+03 1.18337e+04 9.27522e+00 7.59936e+01 -9.00568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35241e+04 -1.49463e+04 -1.23613e+05 3.04259e+04 -9.31871e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 -3.55610e+01 2.02409e-04 DD step 84779999 load imb.: force 22.8% Step Time Lambda 84780000 1695600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90359e+03 1.18440e+04 2.51016e+01 4.36318e+01 -8.92509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41885e+04 -1.51489e+04 -1.23772e+05 3.09701e+04 -9.28018e+04 Temperature Pressure (bar) Constr. rmsd 3.03324e+02 6.79101e+01 2.05692e-04 DD step 84784999 load imb.: force 20.1% Step Time Lambda 84785000 1695700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06399e+03 1.18108e+04 2.70575e+01 8.84742e+01 -8.91732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42180e+04 -1.50389e+04 -1.23440e+05 3.04717e+04 -9.29681e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 5.67377e+01 1.90963e-04 DD step 84789999 load imb.: force 21.8% Step Time Lambda 84790000 1695800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11207e+03 1.19800e+04 1.99698e+01 5.78667e+01 -8.93290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43368e+04 -1.50868e+04 -1.23583e+05 3.02975e+04 -9.32852e+04 Temperature Pressure (bar) Constr. rmsd 2.96737e+02 -1.38718e+01 2.02475e-04 DD step 84794999 load imb.: force 21.4% Step Time Lambda 84795000 1695900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37088e+03 1.20444e+04 2.97130e+01 5.00027e+01 -8.91114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39102e+04 -1.51701e+04 -1.22697e+05 3.09268e+04 -9.17699e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 5.93926e+01 1.96976e-04 DD step 84799999 load imb.: force 20.7% Step Time Lambda 84800000 1696000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97321e+03 1.18849e+04 1.27830e+01 8.26849e+01 -8.96985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35852e+04 -1.49974e+04 -1.23327e+05 3.04735e+04 -9.28540e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 1.50303e+01 1.93089e-04 DD step 84804999 load imb.: force 21.4% Step Time Lambda 84805000 1696100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07745e+03 1.18190e+04 9.40423e+00 8.13283e+01 -8.91279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41166e+04 -1.51765e+04 -1.23434e+05 3.13293e+04 -9.21046e+04 Temperature Pressure (bar) Constr. rmsd 3.06842e+02 2.57233e+01 1.99426e-04 DD step 84809999 load imb.: force 24.6% Step Time Lambda 84810000 1696200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52385e+03 1.18061e+04 2.34001e+01 5.91263e+01 -8.98920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40211e+04 -1.51274e+04 -1.23628e+05 3.05673e+04 -9.30606e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 1.13966e+01 1.89235e-04 DD step 84814999 load imb.: force 24.3% Step Time Lambda 84815000 1696300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91342e+03 1.19328e+04 1.48238e+01 5.42825e+01 -8.95431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41161e+04 -1.49836e+04 -1.23728e+05 3.10011e+04 -9.27264e+04 Temperature Pressure (bar) Constr. rmsd 3.03629e+02 7.12522e+01 2.04684e-04 DD step 84819999 load imb.: force 21.1% Step Time Lambda 84820000 1696400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94206e+03 1.16790e+04 1.92258e+01 3.00710e+01 -8.98796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35983e+04 -1.50500e+04 -1.23858e+05 3.03453e+04 -9.35123e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 3.99618e+01 2.03872e-04 DD step 84824999 load imb.: force 23.4% Step Time Lambda 84825000 1696500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98565e+03 1.20828e+04 2.37609e+01 4.45861e+01 -8.91383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45685e+04 -1.50889e+04 -1.23659e+05 3.02574e+04 -9.34015e+04 Temperature Pressure (bar) Constr. rmsd 2.96345e+02 5.46384e+01 1.90458e-04 DD step 84829999 load imb.: force 21.2% Step Time Lambda 84830000 1696600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01878e+03 1.19404e+04 1.43094e+01 5.22800e+01 -9.01040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36603e+04 -1.50709e+04 -1.23810e+05 3.04548e+04 -9.33547e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 -4.73961e+01 1.88111e-04 DD step 84834999 load imb.: force 21.7% Step Time Lambda 84835000 1696700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16889e+03 1.17583e+04 1.70416e+01 5.83160e+01 -8.89278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37350e+04 -1.49193e+04 -1.22580e+05 3.08109e+04 -9.17686e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 1.17523e+01 1.90535e-04 DD step 84839999 load imb.: force 23.0% Step Time Lambda 84840000 1696800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05379e+03 1.20937e+04 1.68499e+01 4.51323e+01 -8.95851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47552e+04 -1.50350e+04 -1.24166e+05 3.07750e+04 -9.33908e+04 Temperature Pressure (bar) Constr. rmsd 3.01414e+02 2.06714e+01 2.01857e-04 DD step 84844999 load imb.: force 23.4% Step Time Lambda 84845000 1696900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97724e+03 1.19811e+04 2.31515e+01 8.31085e+01 -8.94876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43898e+04 -1.51086e+04 -1.23921e+05 3.05405e+04 -9.33809e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 -3.96550e+01 1.84334e-04 DD step 84849999 load imb.: force 22.6% Step Time Lambda 84850000 1697000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20836e+03 1.17419e+04 1.47549e+01 4.73900e+01 -8.95277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.51209e+04 -1.23429e+05 3.04243e+04 -9.30043e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 -5.57567e+01 2.05320e-04 DD step 84854999 load imb.: force 22.0% Step Time Lambda 84855000 1697100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04157e+03 1.19960e+04 2.23768e+01 6.78260e+01 -8.89130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40499e+04 -1.49720e+04 -1.22807e+05 3.04821e+04 -9.23249e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -1.21384e+02 1.95357e-04 DD step 84859999 load imb.: force 22.3% Step Time Lambda 84860000 1697200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00946e+03 1.19222e+04 2.52069e+01 5.83123e+01 -8.90293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39411e+04 -1.50731e+04 -1.23028e+05 3.12565e+04 -9.17719e+04 Temperature Pressure (bar) Constr. rmsd 3.06129e+02 9.06901e+01 2.09966e-04 DD step 84864999 load imb.: force 23.8% Step Time Lambda 84865000 1697300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92765e+03 1.16897e+04 2.36968e+01 6.03025e+01 -8.95351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37177e+04 -1.49005e+04 -1.23452e+05 3.08227e+04 -9.26292e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 4.36715e+00 1.98665e-04 DD step 84869999 load imb.: force 21.9% Step Time Lambda 84870000 1697400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95117e+03 1.18388e+04 1.42803e+01 5.58185e+01 -8.95827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36501e+04 -1.48992e+04 -1.23272e+05 3.08539e+04 -9.24180e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 2.01508e+01 1.95775e-04 DD step 84874999 load imb.: force 21.8% Step Time Lambda 84875000 1697500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11160e+03 1.19683e+04 2.25993e+01 5.71480e+01 -8.91135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40749e+04 -1.50829e+04 -1.23112e+05 3.06345e+04 -9.24772e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -5.65819e+01 1.90092e-04 DD step 84879999 load imb.: force 23.6% Step Time Lambda 84880000 1697600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95404e+03 1.20738e+04 1.32551e+01 6.36143e+01 -8.95548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40142e+04 -1.52126e+04 -1.23677e+05 3.10066e+04 -9.26703e+04 Temperature Pressure (bar) Constr. rmsd 3.03682e+02 -6.55874e+01 1.96348e-04 DD step 84884999 load imb.: force 22.7% Step Time Lambda 84885000 1697700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26778e+03 1.18988e+04 1.64524e+01 4.83797e+01 -8.96600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40163e+04 -1.51622e+04 -1.23607e+05 3.08535e+04 -9.27535e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -1.91477e+02 1.92481e-04 DD step 84889999 load imb.: force 22.1% Step Time Lambda 84890000 1697800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00334e+03 1.19009e+04 2.58576e+01 5.45227e+01 -8.90329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41384e+04 -1.49272e+04 -1.23114e+05 3.07226e+04 -9.23912e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 1.27416e+02 2.03482e-04 DD step 84894999 load imb.: force 23.6% Step Time Lambda 84895000 1697900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87446e+03 1.17594e+04 1.29720e+01 5.11402e+01 -8.95063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36166e+04 -1.50629e+04 -1.23488e+05 3.05793e+04 -9.29085e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 1.75785e+01 1.95046e-04 DD step 84899999 load imb.: force 21.6% Step Time Lambda 84900000 1698000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01444e+03 1.18505e+04 1.77758e+01 6.45466e+01 -8.97542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36693e+04 -1.50038e+04 -1.23480e+05 3.01388e+04 -9.33412e+04 Temperature Pressure (bar) Constr. rmsd 2.95183e+02 -2.73152e+01 1.88971e-04 DD step 84904999 load imb.: force 23.3% Step Time Lambda 84905000 1698100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99952e+03 1.18507e+04 2.03213e+01 7.85548e+01 -8.95199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40535e+04 -1.48434e+04 -1.23468e+05 3.04239e+04 -9.30438e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -2.51576e+01 1.92721e-04 DD step 84909999 load imb.: force 22.3% Step Time Lambda 84910000 1698200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20573e+03 1.18905e+04 1.08265e+01 5.76400e+01 -8.93505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42185e+04 -1.51118e+04 -1.23516e+05 3.10978e+04 -9.24182e+04 Temperature Pressure (bar) Constr. rmsd 3.04575e+02 2.71570e+01 1.91149e-04 DD step 84914999 load imb.: force 20.1% Step Time Lambda 84915000 1698300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22295e+03 1.18762e+04 1.45108e+01 4.81365e+01 -8.92840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42878e+04 -1.51013e+04 -1.23511e+05 3.07852e+04 -9.27261e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 -2.21151e+01 2.05904e-04 DD step 84919999 load imb.: force 19.3% Step Time Lambda 84920000 1698400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22149e+03 1.19801e+04 3.26120e+01 3.72099e+01 -9.01419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35908e+04 -1.50436e+04 -1.23505e+05 3.10642e+04 -9.24406e+04 Temperature Pressure (bar) Constr. rmsd 3.04246e+02 -5.04492e+01 1.86041e-04 DD step 84924999 load imb.: force 25.4% Step Time Lambda 84925000 1698500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02103e+03 1.17662e+04 1.41542e+01 5.90084e+01 -8.90481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37276e+04 -1.50634e+04 -1.22979e+05 3.05767e+04 -9.24020e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 -1.24967e+01 2.01392e-04 DD step 84929999 load imb.: force 24.4% Step Time Lambda 84930000 1698600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01438e+03 1.20904e+04 1.14156e+01 8.34809e+01 -9.00760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.51064e+04 -1.24274e+05 3.06225e+04 -9.36514e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 -2.78096e+01 2.02425e-04 DD step 84934999 load imb.: force 21.7% Step Time Lambda 84935000 1698700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19256e+03 1.17610e+04 7.86792e+00 5.17496e+01 -8.91382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35673e+04 -1.50189e+04 -1.22711e+05 3.05857e+04 -9.21255e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 -6.42468e+01 2.00429e-04 DD step 84939999 load imb.: force 24.1% Step Time Lambda 84940000 1698800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96817e+03 1.19806e+04 1.07499e+01 5.97496e+01 -8.87823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43779e+04 -1.51613e+04 -1.23302e+05 3.04058e+04 -9.28964e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 -3.77861e+01 1.92912e-04 DD step 84944999 load imb.: force 23.0% Step Time Lambda 84945000 1698900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17030e+03 1.18681e+04 1.56748e+01 5.22073e+01 -8.91960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48511e+04 -1.50385e+04 -1.23979e+05 3.05006e+04 -9.34787e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 5.17992e+01 2.00140e-04 DD step 84949999 load imb.: force 22.3% Step Time Lambda 84950000 1699000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06609e+03 1.22024e+04 1.24826e+01 7.53649e+01 -8.88725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52502e+04 -1.53590e+04 -1.24125e+05 3.01680e+04 -9.39574e+04 Temperature Pressure (bar) Constr. rmsd 2.95468e+02 1.27894e+02 2.00416e-04 DD step 84954999 load imb.: force 20.6% Step Time Lambda 84955000 1699100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14302e+03 1.20472e+04 1.38313e+01 6.21797e+01 -8.95269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41290e+04 -1.52564e+04 -1.23646e+05 3.06154e+04 -9.30307e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 -4.56652e+01 1.89653e-04 DD step 84959999 load imb.: force 22.0% Step Time Lambda 84960000 1699200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89340e+03 1.18959e+04 2.12893e+01 5.91107e+01 -8.91695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47246e+04 -1.50558e+04 -1.24080e+05 3.09602e+04 -9.31199e+04 Temperature Pressure (bar) Constr. rmsd 3.03228e+02 6.02275e+01 1.87755e-04 DD step 84964999 load imb.: force 21.1% Step Time Lambda 84965000 1699300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97795e+03 1.19071e+04 1.63618e+01 5.76069e+01 -8.88942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44702e+04 -1.50841e+04 -1.23490e+05 3.09669e+04 -9.25226e+04 Temperature Pressure (bar) Constr. rmsd 3.03294e+02 -4.76240e+00 2.05825e-04 DD step 84969999 load imb.: force 24.9% Step Time Lambda 84970000 1699400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05617e+03 1.19189e+04 2.15593e+01 5.80686e+01 -8.91008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40028e+04 -1.51859e+04 -1.23235e+05 3.10601e+04 -9.21747e+04 Temperature Pressure (bar) Constr. rmsd 3.04206e+02 3.26213e+01 1.94568e-04 DD step 84974999 load imb.: force 21.1% Step Time Lambda 84975000 1699500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11615e+03 1.20815e+04 1.90090e+01 6.22206e+01 -8.93004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41695e+04 -1.51053e+04 -1.23296e+05 3.04635e+04 -9.28328e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -3.72848e+00 1.94420e-04 DD step 84979999 load imb.: force 24.3% Step Time Lambda 84980000 1699600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13925e+03 1.18249e+04 2.18103e+01 6.08484e+01 -8.86332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37258e+04 -1.51317e+04 -1.22444e+05 3.02020e+04 -9.22419e+04 Temperature Pressure (bar) Constr. rmsd 2.95802e+02 -4.12850e+01 1.90782e-04 DD step 84984999 load imb.: force 23.1% Step Time Lambda 84985000 1699700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03411e+03 1.20360e+04 2.44991e+01 7.08708e+01 -8.92774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40078e+04 -1.49553e+04 -1.23075e+05 3.03013e+04 -9.27737e+04 Temperature Pressure (bar) Constr. rmsd 2.96775e+02 -7.11317e+01 1.92660e-04 DD step 84989999 load imb.: force 20.0% Step Time Lambda 84990000 1699800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06184e+03 1.19778e+04 1.96379e+01 5.10940e+01 -8.90832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42398e+04 -1.50636e+04 -1.23276e+05 3.05565e+04 -9.27198e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 -8.11020e+01 1.90922e-04 DD step 84994999 load imb.: force 24.3% Step Time Lambda 84995000 1699900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87477e+03 1.18884e+04 1.33476e+01 5.73687e+01 -8.88066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41994e+04 -1.51332e+04 -1.23305e+05 3.06777e+04 -9.26274e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 -5.12185e+01 1.89027e-04 Writing checkpoint, step 84998585 at Fri Apr 3 12:38:43 2015 DD step 84999999 load imb.: force 22.3% Step Time Lambda 85000000 1700000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75456e+03 1.17783e+04 1.50653e+01 6.94879e+01 -8.89404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35917e+04 -1.48199e+04 -1.22735e+05 3.05345e+04 -9.22002e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 -2.89442e+01 1.91175e-04 DD step 85004999 load imb.: force 23.4% Step Time Lambda 85005000 1700100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09397e+03 1.21441e+04 1.12935e+01 6.93626e+01 -8.89032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47879e+04 -1.51406e+04 -1.23513e+05 3.15517e+04 -9.19612e+04 Temperature Pressure (bar) Constr. rmsd 3.09021e+02 4.92340e+01 2.12304e-04 DD step 85009999 load imb.: force 20.2% Step Time Lambda 85010000 1700200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07624e+03 1.19655e+04 1.38751e+01 7.65427e+01 -8.92068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44446e+04 -1.51291e+04 -1.23648e+05 3.09831e+04 -9.26652e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 -1.76863e+01 2.07919e-04 DD step 85014999 load imb.: force 21.4% Step Time Lambda 85015000 1700300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04522e+03 1.19717e+04 1.08465e+01 4.85506e+01 -8.93475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46767e+04 -1.50400e+04 -1.23988e+05 3.02993e+04 -9.36885e+04 Temperature Pressure (bar) Constr. rmsd 2.96755e+02 -9.56360e+01 2.01062e-04 DD step 85019999 load imb.: force 20.5% Step Time Lambda 85020000 1700400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17633e+03 1.18452e+04 2.59898e+01 5.24061e+01 -9.01939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34901e+04 -1.49597e+04 -1.23544e+05 3.07036e+04 -9.28401e+04 Temperature Pressure (bar) Constr. rmsd 3.00715e+02 4.36693e+01 2.02398e-04 DD step 85024999 load imb.: force 23.0% Step Time Lambda 85025000 1700500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10261e+03 1.18731e+04 1.27205e+01 6.58167e+01 -8.90761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36118e+04 -1.50874e+04 -1.22721e+05 3.05850e+04 -9.21361e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 -5.31992e+01 1.92386e-04 DD step 85029999 load imb.: force 23.6% Step Time Lambda 85030000 1700600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12659e+03 1.22479e+04 1.50416e+01 6.92863e+01 -8.96698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45584e+04 -1.52449e+04 -1.24014e+05 3.02154e+04 -9.37989e+04 Temperature Pressure (bar) Constr. rmsd 2.95933e+02 -5.62073e+01 2.00024e-04 DD step 85034999 load imb.: force 21.0% Step Time Lambda 85035000 1700700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19150e+03 1.20029e+04 1.75382e+01 8.61316e+01 -8.89160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.50845e+04 -1.22495e+05 3.04805e+04 -9.20144e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 6.18795e+01 1.99366e-04 DD step 85039999 load imb.: force 22.6% Step Time Lambda 85040000 1700800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05093e+03 1.20261e+04 1.94966e+01 6.84280e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43088e+04 -1.51155e+04 -1.23821e+05 3.06878e+04 -9.31330e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 -7.66010e+01 2.13330e-04 DD step 85044999 load imb.: force 20.6% Step Time Lambda 85045000 1700900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08082e+03 1.19838e+04 1.99378e+01 6.62443e+01 -8.91002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43679e+04 -1.51329e+04 -1.23450e+05 3.07361e+04 -9.27142e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 8.06287e+01 1.95990e-04 DD step 85049999 load imb.: force 21.5% Step Time Lambda 85050000 1701000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23558e+03 1.21753e+04 1.67611e+01 5.75794e+01 -8.98323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41281e+04 -1.52526e+04 -1.23728e+05 3.11576e+04 -9.25702e+04 Temperature Pressure (bar) Constr. rmsd 3.05161e+02 -3.65558e+01 2.01408e-04 DD step 85054999 load imb.: force 21.4% Step Time Lambda 85055000 1701100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00601e+03 1.18742e+04 1.97836e+01 6.15394e+01 -8.87902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36173e+04 -1.49914e+04 -1.22437e+05 3.03795e+04 -9.20578e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 -1.69656e+02 1.86252e-04 DD step 85059999 load imb.: force 20.2% Step Time Lambda 85060000 1701200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08383e+03 1.18833e+04 2.04149e+01 8.32288e+01 -8.89063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40875e+04 -1.50077e+04 -1.22931e+05 3.09815e+04 -9.19492e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 -3.74311e+00 2.00400e-04 DD step 85064999 load imb.: force 20.4% Step Time Lambda 85065000 1701300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00372e+03 1.19086e+04 9.56874e+00 6.91532e+01 -8.97196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40869e+04 -1.49786e+04 -1.23794e+05 3.06250e+04 -9.31690e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 -5.78458e+01 1.98282e-04 DD step 85069999 load imb.: force 23.8% Step Time Lambda 85070000 1701400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99926e+03 1.21457e+04 1.63786e+01 5.70286e+01 -8.90312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44553e+04 -1.50449e+04 -1.23313e+05 3.09097e+04 -9.24033e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 4.43367e+01 2.04568e-04 DD step 85074999 load imb.: force 22.3% Step Time Lambda 85075000 1701500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13932e+03 1.15654e+04 2.32723e+01 5.39329e+01 -8.94247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40002e+04 -1.48733e+04 -1.23516e+05 3.08373e+04 -9.26790e+04 Temperature Pressure (bar) Constr. rmsd 3.02024e+02 4.59275e+01 2.01224e-04 DD step 85079999 load imb.: force 23.1% Step Time Lambda 85080000 1701600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97548e+03 1.17192e+04 2.22594e+01 5.90346e+01 -8.95978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31620e+04 -1.48469e+04 -1.22831e+05 3.09306e+04 -9.19001e+04 Temperature Pressure (bar) Constr. rmsd 3.02938e+02 6.93318e+01 2.02871e-04 DD step 85084999 load imb.: force 20.4% Step Time Lambda 85085000 1701700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13433e+03 1.20243e+04 2.49227e+01 3.68536e+01 -8.90716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45271e+04 -1.52155e+04 -1.23594e+05 3.12221e+04 -9.23717e+04 Temperature Pressure (bar) Constr. rmsd 3.05793e+02 5.14268e+01 1.93774e-04 DD step 85089999 load imb.: force 21.4% Step Time Lambda 85090000 1701800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14893e+03 1.20165e+04 1.59595e+01 4.76933e+01 -8.92608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36181e+04 -1.51891e+04 -1.22839e+05 3.08365e+04 -9.20024e+04 Temperature Pressure (bar) Constr. rmsd 3.02016e+02 -7.53607e+00 2.01312e-04 DD step 85094999 load imb.: force 21.2% Step Time Lambda 85095000 1701900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11712e+03 1.19064e+04 3.11983e+01 6.86013e+01 -8.96888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43755e+04 -1.50809e+04 -1.24022e+05 3.06423e+04 -9.33796e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 4.74270e+01 1.86557e-04 DD step 85099999 load imb.: force 21.5% Step Time Lambda 85100000 1702000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26029e+03 1.19342e+04 1.89572e+01 4.80937e+01 -8.94974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33125e+04 -1.48899e+04 -1.22438e+05 3.05324e+04 -9.19059e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 7.71530e+00 1.94667e-04 DD step 85104999 load imb.: force 26.2% Step Time Lambda 85105000 1702100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09908e+03 1.18316e+04 2.04227e+01 8.81036e+01 -8.97125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38168e+04 -1.50011e+04 -1.23491e+05 3.05855e+04 -9.29056e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 -7.60559e+01 2.05940e-04 DD step 85109999 load imb.: force 22.9% Step Time Lambda 85110000 1702200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90963e+03 1.18455e+04 1.34386e+01 6.67556e+01 -8.93854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40969e+04 -1.49235e+04 -1.23571e+05 3.11179e+04 -9.24527e+04 Temperature Pressure (bar) Constr. rmsd 3.04772e+02 2.94571e+01 1.96961e-04 DD step 85114999 load imb.: force 21.3% Step Time Lambda 85115000 1702300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02993e+03 1.19961e+04 1.96808e+01 7.72010e+01 -8.91741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43677e+04 -1.50835e+04 -1.23502e+05 3.14144e+04 -9.20880e+04 Temperature Pressure (bar) Constr. rmsd 3.07676e+02 -6.19464e+01 2.04420e-04 DD step 85119999 load imb.: force 21.0% Step Time Lambda 85120000 1702400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13122e+03 1.19578e+04 1.44034e+01 7.49876e+01 -8.94279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45911e+04 -1.51733e+04 -1.24014e+05 3.06094e+04 -9.34045e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 9.85975e+01 2.04509e-04 DD step 85124999 load imb.: force 23.9% Step Time Lambda 85125000 1702500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94663e+03 1.19063e+04 1.33320e+01 6.17294e+01 -8.90763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37368e+04 -1.50600e+04 -1.22945e+05 3.08902e+04 -9.20549e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -8.52320e+01 2.00808e-04 DD step 85129999 load imb.: force 25.5% Step Time Lambda 85130000 1702600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02827e+03 1.17685e+04 8.17148e+00 6.80928e+01 -8.94698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41223e+04 -1.50628e+04 -1.23782e+05 3.02799e+04 -9.35020e+04 Temperature Pressure (bar) Constr. rmsd 2.96564e+02 -4.35627e+00 1.91323e-04 DD step 85134999 load imb.: force 23.5% Step Time Lambda 85135000 1702700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97958e+03 1.18590e+04 1.37680e+01 4.78943e+01 -8.94911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37449e+04 -1.49968e+04 -1.23333e+05 3.06707e+04 -9.26619e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 7.63908e+01 1.92211e-04 DD step 85139999 load imb.: force 20.0% Step Time Lambda 85140000 1702800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10674e+03 1.18206e+04 1.40914e+01 5.72452e+01 -8.90204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38729e+04 -1.49637e+04 -1.22858e+05 3.05666e+04 -9.22917e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 -6.76952e+01 1.89011e-04 DD step 85144999 load imb.: force 22.1% Step Time Lambda 85145000 1702900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05118e+03 1.19136e+04 2.79954e+01 7.68845e+01 -8.89093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42855e+04 -1.50956e+04 -1.23221e+05 3.05629e+04 -9.26579e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 1.03063e+02 2.00455e-04 DD step 85149999 load imb.: force 25.3% Step Time Lambda 85150000 1703000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17770e+03 1.16882e+04 1.47591e+01 3.80423e+01 -8.91934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32154e+04 -1.49149e+04 -1.22405e+05 3.07657e+04 -9.16393e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 2.00062e+01 2.06274e-04 DD step 85154999 load imb.: force 24.7% Step Time Lambda 85155000 1703100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93205e+03 1.19593e+04 1.66784e+01 4.87137e+01 -8.91608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33168e+04 -1.48996e+04 -1.22420e+05 3.03921e+04 -9.20283e+04 Temperature Pressure (bar) Constr. rmsd 2.97664e+02 -9.58787e+01 1.89481e-04 DD step 85159999 load imb.: force 22.8% Step Time Lambda 85160000 1703200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88025e+03 1.18915e+04 2.23678e+01 5.14932e+01 -8.88437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39191e+04 -1.50310e+04 -1.22948e+05 3.10533e+04 -9.18949e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 -2.41494e+01 2.21438e-04 DD step 85164999 load imb.: force 21.8% Step Time Lambda 85165000 1703300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24839e+03 1.20393e+04 2.82323e+01 5.93869e+01 -8.97904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37434e+04 -1.50893e+04 -1.23248e+05 3.04937e+04 -9.27540e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -7.02824e+01 1.99582e-04 DD step 85169999 load imb.: force 20.8% Step Time Lambda 85170000 1703400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09383e+03 1.17555e+04 3.02398e+01 6.67628e+01 -8.84732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42980e+04 -1.49531e+04 -1.22778e+05 3.05774e+04 -9.22005e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 5.57175e+01 2.01321e-04 DD step 85174999 load imb.: force 19.9% Step Time Lambda 85175000 1703500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03571e+03 1.18578e+04 1.89315e+01 6.90652e+01 -8.95134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41564e+04 -1.50056e+04 -1.23694e+05 3.03701e+04 -9.33238e+04 Temperature Pressure (bar) Constr. rmsd 2.97448e+02 2.94723e+01 1.98070e-04 DD step 85179999 load imb.: force 20.1% Step Time Lambda 85180000 1703600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91999e+03 1.19367e+04 1.48946e+01 7.36009e+01 -8.93157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35629e+04 -1.48680e+04 -1.22801e+05 3.07513e+04 -9.20502e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 -6.60435e+01 1.92114e-04 DD step 85184999 load imb.: force 26.1% Step Time Lambda 85185000 1703700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10458e+03 1.19893e+04 1.31072e+01 6.37704e+01 -8.94735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39936e+04 -1.50678e+04 -1.23364e+05 3.09792e+04 -9.23850e+04 Temperature Pressure (bar) Constr. rmsd 3.03413e+02 1.69635e+01 2.09714e-04 DD step 85189999 load imb.: force 22.6% Step Time Lambda 85190000 1703800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11559e+03 1.19763e+04 1.11181e+01 4.71028e+01 -8.89698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41119e+04 -1.51079e+04 -1.23039e+05 3.04551e+04 -9.25844e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 -4.27310e+01 1.98691e-04 DD step 85194999 load imb.: force 19.9% Step Time Lambda 85195000 1703900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16229e+03 1.19551e+04 1.66522e+01 5.23050e+01 -8.84194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46534e+04 -1.51421e+04 -1.23028e+05 3.02911e+04 -9.27374e+04 Temperature Pressure (bar) Constr. rmsd 2.96674e+02 -1.74966e+01 1.97221e-04 DD step 85199999 load imb.: force 20.6% Step Time Lambda 85200000 1704000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90794e+03 1.19479e+04 1.62689e+01 6.09807e+01 -8.90954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40358e+04 -1.49800e+04 -1.23178e+05 3.02365e+04 -9.29417e+04 Temperature Pressure (bar) Constr. rmsd 2.96139e+02 -5.71776e+01 1.94976e-04 DD step 85204999 load imb.: force 24.4% Step Time Lambda 85205000 1704100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86211e+03 1.19826e+04 1.48389e+01 6.60626e+01 -8.91726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39845e+04 -1.51053e+04 -1.23337e+05 3.06482e+04 -9.26885e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 1.84363e-01 1.98295e-04 DD step 85209999 load imb.: force 24.6% Step Time Lambda 85210000 1704200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98645e+03 1.17913e+04 1.90527e+01 3.96716e+01 -8.92766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36271e+04 -1.50676e+04 -1.23135e+05 3.02462e+04 -9.28885e+04 Temperature Pressure (bar) Constr. rmsd 2.96235e+02 -1.48972e+01 1.90369e-04 DD step 85214999 load imb.: force 22.0% Step Time Lambda 85215000 1704300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99283e+03 1.19250e+04 1.05444e+01 3.47573e+01 -8.90547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38289e+04 -1.50130e+04 -1.22934e+05 3.04274e+04 -9.25062e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 5.29369e+01 1.91160e-04 DD step 85219999 load imb.: force 19.6% Step Time Lambda 85220000 1704400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12862e+03 1.16961e+04 2.19512e+01 4.69499e+01 -8.94269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31987e+04 -1.49485e+04 -1.22680e+05 3.02609e+04 -9.24195e+04 Temperature Pressure (bar) Constr. rmsd 2.96379e+02 2.93872e+01 2.01241e-04 DD step 85224999 load imb.: force 23.9% Step Time Lambda 85225000 1704500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07355e+03 1.20859e+04 1.45983e+01 5.73357e+01 -8.97890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44487e+04 -1.50844e+04 -1.24091e+05 3.05108e+04 -9.35799e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 -2.44655e+01 2.07935e-04 DD step 85229999 load imb.: force 24.6% Step Time Lambda 85230000 1704600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11475e+03 1.19946e+04 1.38155e+01 7.37888e+01 -8.94638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41822e+04 -1.50068e+04 -1.23456e+05 3.04365e+04 -9.30194e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 -6.89825e+00 1.95699e-04 DD step 85234999 load imb.: force 22.4% Step Time Lambda 85235000 1704700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00272e+03 1.21001e+04 6.80235e+00 6.84257e+01 -8.94560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44706e+04 -1.50963e+04 -1.23845e+05 3.09859e+04 -9.28588e+04 Temperature Pressure (bar) Constr. rmsd 3.03480e+02 -3.43809e+01 2.03557e-04 DD step 85239999 load imb.: force 25.3% Step Time Lambda 85240000 1704800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15820e+03 1.20396e+04 1.64161e+01 6.16179e+01 -8.93995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43444e+04 -1.50426e+04 -1.23511e+05 3.11009e+04 -9.24098e+04 Temperature Pressure (bar) Constr. rmsd 3.04605e+02 1.54816e+02 1.92176e-04 DD step 85244999 load imb.: force 22.7% Step Time Lambda 85245000 1704900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91054e+03 1.19180e+04 2.15999e+01 5.09071e+01 -8.96324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36387e+04 -1.49432e+04 -1.23313e+05 3.08882e+04 -9.24251e+04 Temperature Pressure (bar) Constr. rmsd 3.02523e+02 1.25528e+01 2.04788e-04 DD step 85249999 load imb.: force 24.3% Step Time Lambda 85250000 1705000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95168e+03 1.18857e+04 1.86629e+01 4.17682e+01 -8.90717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38531e+04 -1.50183e+04 -1.23045e+05 3.04653e+04 -9.25800e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 2.49261e+01 1.89638e-04 DD step 85254999 load imb.: force 22.2% Step Time Lambda 85255000 1705100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90255e+03 1.18438e+04 1.91684e+01 4.87347e+01 -8.89703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39848e+04 -1.48487e+04 -1.22989e+05 3.06773e+04 -9.23122e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 1.23499e+01 2.03584e-04 DD step 85259999 load imb.: force 22.2% Step Time Lambda 85260000 1705200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01219e+03 1.18089e+04 1.65324e+01 7.74764e+01 -8.96064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37424e+04 -1.49190e+04 -1.23353e+05 3.07641e+04 -9.25886e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -6.79224e+01 1.86866e-04 DD step 85264999 load imb.: force 22.8% Step Time Lambda 85265000 1705300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04229e+03 1.18175e+04 1.70383e+01 7.65884e+01 -8.93491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38648e+04 -1.51208e+04 -1.23381e+05 3.06620e+04 -9.27191e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 -1.16433e+01 2.04055e-04 DD step 85269999 load imb.: force 24.2% Step Time Lambda 85270000 1705400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11736e+03 1.18533e+04 2.61052e+01 6.71858e+01 -8.88277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.49933e+04 -1.22742e+05 3.04156e+04 -9.23259e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 2.15627e+01 1.87300e-04 DD step 85274999 load imb.: force 24.1% Step Time Lambda 85275000 1705500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29388e+03 1.20323e+04 9.90644e+00 7.13446e+01 -8.94718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39625e+04 -1.51065e+04 -1.23133e+05 3.05074e+04 -9.26261e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 -6.79101e+01 1.91729e-04 DD step 85279999 load imb.: force 23.0% Step Time Lambda 85280000 1705600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88254e+03 1.17655e+04 8.53330e+00 5.64794e+01 -8.89874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41227e+04 -1.48885e+04 -1.23286e+05 3.11593e+04 -9.21264e+04 Temperature Pressure (bar) Constr. rmsd 3.05177e+02 6.58891e+01 2.01054e-04 DD step 85284999 load imb.: force 21.5% Step Time Lambda 85285000 1705700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01229e+03 1.19261e+04 1.43180e+01 4.85619e+01 -8.90610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44535e+04 -1.50783e+04 -1.23592e+05 3.06790e+04 -9.29125e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 -9.65087e+00 1.94622e-04 DD step 85289999 load imb.: force 25.3% Step Time Lambda 85290000 1705800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14416e+03 1.18517e+04 1.84830e+01 5.42885e+01 -8.96871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.51387e+04 -1.23696e+05 3.12552e+04 -9.24406e+04 Temperature Pressure (bar) Constr. rmsd 3.06117e+02 -2.86579e+01 2.01253e-04 DD step 85294999 load imb.: force 21.9% Step Time Lambda 85295000 1705900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11904e+03 1.17418e+04 1.10071e+01 4.36559e+01 -8.90964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32491e+04 -1.49380e+04 -1.22368e+05 3.05240e+04 -9.18440e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 3.83561e+01 1.86780e-04 DD step 85299999 load imb.: force 21.1% Step Time Lambda 85300000 1706000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99379e+03 1.18089e+04 5.02017e+00 4.77827e+01 -8.93828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37611e+04 -1.50913e+04 -1.23380e+05 3.11103e+04 -9.22694e+04 Temperature Pressure (bar) Constr. rmsd 3.04698e+02 -1.51693e+01 1.98089e-04 DD step 85304999 load imb.: force 20.7% Step Time Lambda 85305000 1706100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14215e+03 1.19740e+04 1.49105e+01 7.97572e+01 -8.96809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46100e+04 -1.50555e+04 -1.24136e+05 3.08564e+04 -9.32791e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 -2.66671e+01 1.98497e-04 DD step 85309999 load imb.: force 22.5% Step Time Lambda 85310000 1706200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11679e+03 1.18087e+04 1.41369e+01 5.21805e+01 -8.89965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35098e+04 -1.48872e+04 -1.22402e+05 3.07616e+04 -9.16401e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 -2.40961e+01 2.07564e-04 DD step 85314999 load imb.: force 22.7% Step Time Lambda 85315000 1706300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08332e+03 1.18010e+04 1.56784e+01 6.40461e+01 -8.87776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44614e+04 -1.50380e+04 -1.23313e+05 3.06987e+04 -9.26143e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 9.77445e+01 2.00146e-04 DD step 85319999 load imb.: force 21.3% Step Time Lambda 85320000 1706400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94864e+03 1.17643e+04 2.24632e+01 6.80306e+01 -8.93070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36204e+04 -1.48412e+04 -1.22965e+05 3.02463e+04 -9.27189e+04 Temperature Pressure (bar) Constr. rmsd 2.96235e+02 -6.72189e+00 1.89849e-04 DD step 85324999 load imb.: force 24.2% Step Time Lambda 85325000 1706500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01321e+03 1.19323e+04 2.72858e+01 5.07587e+01 -8.88802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39517e+04 -1.50654e+04 -1.22874e+05 3.06311e+04 -9.22427e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 2.83257e+01 1.86086e-04 DD step 85329999 load imb.: force 18.5% Step Time Lambda 85330000 1706600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04696e+03 1.19391e+04 1.17586e+01 5.41454e+01 -8.96447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35081e+04 -1.49713e+04 -1.23072e+05 3.00666e+04 -9.30055e+04 Temperature Pressure (bar) Constr. rmsd 2.94476e+02 -8.69780e+01 1.93496e-04 DD step 85334999 load imb.: force 21.1% Step Time Lambda 85335000 1706700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95030e+03 1.16978e+04 1.51323e+01 5.42312e+01 -8.93381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33711e+04 -1.48070e+04 -1.22799e+05 3.03633e+04 -9.24355e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 -1.18838e+02 1.83237e-04 DD step 85339999 load imb.: force 21.2% Step Time Lambda 85340000 1706800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29042e+03 1.19275e+04 1.53934e+01 4.26516e+01 -8.94637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42587e+04 -1.52742e+04 -1.23721e+05 3.15566e+04 -9.21640e+04 Temperature Pressure (bar) Constr. rmsd 3.09068e+02 1.31951e+02 2.00629e-04 DD step 85344999 load imb.: force 19.9% Step Time Lambda 85345000 1706900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01147e+03 1.20795e+04 1.76633e+01 3.78764e+01 -8.94287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40360e+04 -1.50050e+04 -1.23323e+05 3.06720e+04 -9.26513e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 8.47226e+01 1.95932e-04 DD step 85349999 load imb.: force 23.5% Step Time Lambda 85350000 1707000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01203e+03 1.15947e+04 1.67902e+01 8.06487e+01 -8.92812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38747e+04 -1.47911e+04 -1.23243e+05 3.11902e+04 -9.20527e+04 Temperature Pressure (bar) Constr. rmsd 3.05480e+02 -4.05730e+01 2.00497e-04 DD step 85354999 load imb.: force 20.4% Step Time Lambda 85355000 1707100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08374e+03 1.22809e+04 1.77636e+01 5.34622e+01 -8.91496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39981e+04 -1.51572e+04 -1.22869e+05 3.11005e+04 -9.17685e+04 Temperature Pressure (bar) Constr. rmsd 3.04602e+02 -9.79902e+00 2.10290e-04 DD step 85359999 load imb.: force 22.1% Step Time Lambda 85360000 1707200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86018e+03 1.20397e+04 1.75478e+01 4.87705e+01 -8.89390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49199e+04 -1.50015e+04 -1.23894e+05 3.10421e+04 -9.28520e+04 Temperature Pressure (bar) Constr. rmsd 3.04030e+02 -3.25325e+01 2.10360e-04 DD step 85364999 load imb.: force 24.4% Step Time Lambda 85365000 1707300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02983e+03 1.17825e+04 8.91801e+00 4.69421e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39028e+04 -1.48862e+04 -1.23272e+05 3.06144e+04 -9.26578e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 9.66890e+01 1.95944e-04 DD step 85369999 load imb.: force 23.9% Step Time Lambda 85370000 1707400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99882e+03 1.17454e+04 2.35152e+01 6.22617e+01 -8.94678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32844e+04 -1.49694e+04 -1.22892e+05 3.04275e+04 -9.24641e+04 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 3.44568e+01 1.90288e-04 DD step 85374999 load imb.: force 23.5% Step Time Lambda 85375000 1707500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09939e+03 1.18627e+04 2.96051e+01 7.21438e+01 -8.92578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37714e+04 -1.49517e+04 -1.22917e+05 3.08792e+04 -9.20379e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 -4.07122e+01 2.01217e-04 DD step 85379999 load imb.: force 22.3% Step Time Lambda 85380000 1707600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02206e+03 1.18891e+04 1.00516e+01 3.54755e+01 -8.86367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41763e+04 -1.49602e+04 -1.22816e+05 3.08190e+04 -9.19974e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 1.70275e+01 2.07425e-04 DD step 85384999 load imb.: force 21.8% Step Time Lambda 85385000 1707700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14958e+03 1.16784e+04 1.71524e+01 6.63868e+01 -8.94914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37672e+04 -1.49533e+04 -1.23300e+05 3.03002e+04 -9.30002e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 -6.63023e+00 1.92209e-04 DD step 85389999 load imb.: force 22.1% Step Time Lambda 85390000 1707800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89500e+03 1.19907e+04 1.35825e+01 8.57202e+01 -8.92913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39059e+04 -1.49701e+04 -1.23182e+05 3.04266e+04 -9.27557e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 -2.95437e+01 1.98905e-04 DD step 85394999 load imb.: force 25.2% Step Time Lambda 85395000 1707900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91130e+03 1.18735e+04 8.61113e+00 7.10208e+01 -8.93978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40745e+04 -1.49997e+04 -1.23608e+05 3.04336e+04 -9.31739e+04 Temperature Pressure (bar) Constr. rmsd 2.98070e+02 -6.93516e+01 1.98104e-04 DD step 85399999 load imb.: force 19.1% Step Time Lambda 85400000 1708000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04749e+03 1.19328e+04 2.03311e+01 5.84434e+01 -8.95943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37145e+04 -1.50045e+04 -1.23254e+05 3.09036e+04 -9.23506e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 -7.63314e+01 2.01092e-04 DD step 85404999 load imb.: force 21.6% Step Time Lambda 85405000 1708100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91821e+03 1.20116e+04 9.69407e+00 4.82955e+01 -8.92743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.50834e+04 -1.23590e+05 3.06898e+04 -9.29004e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 1.99789e+01 1.95840e-04 DD step 85409999 load imb.: force 22.5% Step Time Lambda 85410000 1708200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97000e+03 1.20106e+04 2.15810e+01 5.02811e+01 -8.88794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.51268e+04 -1.23386e+05 3.05827e+04 -9.28028e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -7.34280e+01 1.91676e-04 DD step 85414999 load imb.: force 22.4% Step Time Lambda 85415000 1708300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11124e+03 1.17840e+04 1.75286e+01 7.72244e+01 -8.92503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37418e+04 -1.49885e+04 -1.22991e+05 3.06295e+04 -9.23612e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 -5.35500e+01 1.95291e-04 DD step 85419999 load imb.: force 22.5% Step Time Lambda 85420000 1708400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00943e+03 1.21191e+04 1.49584e+01 5.26537e+01 -8.91636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40377e+04 -1.51445e+04 -1.23150e+05 3.09105e+04 -9.22392e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 2.47286e+01 2.14463e-04 DD step 85424999 load imb.: force 21.2% Step Time Lambda 85425000 1708500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15291e+03 1.17386e+04 1.30778e+01 5.06231e+01 -8.97192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42854e+04 -1.49668e+04 -1.24016e+05 3.10893e+04 -9.29270e+04 Temperature Pressure (bar) Constr. rmsd 3.04492e+02 9.90672e+01 1.97485e-04 DD step 85429999 load imb.: force 22.0% Step Time Lambda 85430000 1708600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04356e+03 1.18515e+04 1.25213e+01 6.31315e+01 -8.90868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38488e+04 -1.50647e+04 -1.23030e+05 3.05206e+04 -9.25089e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 3.79261e+01 1.95271e-04 DD step 85434999 load imb.: force 22.5% Step Time Lambda 85435000 1708700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90947e+03 1.19558e+04 1.27376e+01 5.95129e+01 -8.90760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43242e+04 -1.51692e+04 -1.23632e+05 3.08128e+04 -9.28190e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 -2.85114e+01 2.08188e-04 DD step 85439999 load imb.: force 20.2% Step Time Lambda 85440000 1708800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00211e+03 1.15990e+04 2.23504e+01 6.47739e+01 -8.94027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37083e+04 -1.50104e+04 -1.23433e+05 3.07837e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 -3.15918e+01 2.02323e-04 DD step 85444999 load imb.: force 21.7% Step Time Lambda 85445000 1708900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99272e+03 1.17982e+04 2.13318e+01 6.02621e+01 -8.94249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40505e+04 -1.48333e+04 -1.23436e+05 3.06424e+04 -9.27938e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 -1.79453e+01 1.95593e-04 DD step 85449999 load imb.: force 23.7% Step Time Lambda 85450000 1709000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19332e+03 1.19700e+04 1.13442e+01 6.15803e+01 -8.96878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40463e+04 -1.51547e+04 -1.23653e+05 3.06126e+04 -9.30400e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 -1.19605e+02 1.95740e-04 DD step 85454999 load imb.: force 24.3% Step Time Lambda 85455000 1709100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07831e+03 1.19650e+04 1.63895e+01 5.97708e+01 -8.90501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41521e+04 -1.50797e+04 -1.23162e+05 3.02276e+04 -9.29348e+04 Temperature Pressure (bar) Constr. rmsd 2.96053e+02 -1.40589e+01 1.88882e-04 Writing checkpoint, step 85456225 at Fri Apr 3 12:53:43 2015 DD step 85459999 load imb.: force 19.7% Step Time Lambda 85460000 1709200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22190e+03 1.19109e+04 1.05884e+01 4.00584e+01 -8.92160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42292e+04 -1.51776e+04 -1.23439e+05 3.03676e+04 -9.30717e+04 Temperature Pressure (bar) Constr. rmsd 2.97424e+02 4.67465e+01 1.94503e-04 DD step 85464999 load imb.: force 24.9% Step Time Lambda 85465000 1709300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99528e+03 1.17382e+04 2.44045e+01 3.56279e+01 -8.91381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41603e+04 -1.49629e+04 -1.23468e+05 3.06859e+04 -9.27820e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 -3.15337e+01 1.88960e-04 DD step 85469999 load imb.: force 23.2% Step Time Lambda 85470000 1709400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98230e+03 1.18543e+04 1.41058e+01 4.70582e+01 -8.90951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38772e+04 -1.49514e+04 -1.23026e+05 3.08793e+04 -9.21467e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 3.10017e+01 1.99795e-04 DD step 85474999 load imb.: force 24.1% Step Time Lambda 85475000 1709500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38085e+03 1.18650e+04 1.05594e+01 5.56456e+01 -8.99543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33330e+04 -1.50459e+04 -1.23021e+05 3.10528e+04 -9.19682e+04 Temperature Pressure (bar) Constr. rmsd 3.04134e+02 -7.05404e+01 1.94335e-04 DD step 85479999 load imb.: force 19.2% Step Time Lambda 85480000 1709600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10634e+03 1.22107e+04 2.13324e+01 6.22151e+01 -8.93575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42627e+04 -1.52022e+04 -1.23422e+05 3.09832e+04 -9.24385e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 -4.59413e+00 2.06305e-04 DD step 85484999 load imb.: force 20.3% Step Time Lambda 85485000 1709700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00197e+03 1.17919e+04 1.54544e+01 6.85062e+01 -8.88941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39903e+04 -1.49296e+04 -1.22936e+05 3.09682e+04 -9.19680e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 -3.39955e+01 2.02511e-04 DD step 85489999 load imb.: force 23.0% Step Time Lambda 85490000 1709800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97992e+03 1.20731e+04 1.86177e+01 6.89791e+01 -8.92218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44634e+04 -1.50921e+04 -1.23637e+05 3.07734e+04 -9.28633e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 6.26600e+01 1.99497e-04 DD step 85494999 load imb.: force 20.1% Step Time Lambda 85495000 1709900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00708e+03 1.18233e+04 1.59292e+01 7.23414e+01 -8.95393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41539e+04 -1.49405e+04 -1.23715e+05 3.05117e+04 -9.32034e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 4.77574e+01 1.94767e-04 DD step 85499999 load imb.: force 21.9% Step Time Lambda 85500000 1710000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94241e+03 1.18710e+04 1.97777e+01 6.19398e+01 -8.93429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39880e+04 -1.48429e+04 -1.23279e+05 3.05457e+04 -9.27329e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 2.55822e+01 1.95198e-04 DD step 85504999 load imb.: force 23.7% Step Time Lambda 85505000 1710100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27814e+03 1.16270e+04 1.49244e+01 4.32413e+01 -8.96157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34793e+04 -1.50143e+04 -1.23146e+05 3.09887e+04 -9.21573e+04 Temperature Pressure (bar) Constr. rmsd 3.03507e+02 -3.61621e+01 1.92738e-04 DD step 85509999 load imb.: force 22.1% Step Time Lambda 85510000 1710200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13187e+03 1.18898e+04 1.75237e+01 7.32851e+01 -9.00389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42502e+04 -1.51584e+04 -1.24335e+05 3.08252e+04 -9.35097e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 -6.02815e-01 1.94597e-04 DD step 85514999 load imb.: force 21.3% Step Time Lambda 85515000 1710300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30355e+03 1.18194e+04 1.71264e+01 6.18918e+01 -8.95791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40188e+04 -1.50232e+04 -1.23419e+05 3.05062e+04 -9.29130e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 -1.00751e+01 1.97786e-04 DD step 85519999 load imb.: force 24.2% Step Time Lambda 85520000 1710400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34712e+03 1.17607e+04 1.63563e+01 6.70625e+01 -8.90628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37386e+04 -1.49777e+04 -1.22588e+05 3.04501e+04 -9.21377e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 -2.82803e+01 1.89537e-04 DD step 85524999 load imb.: force 21.8% Step Time Lambda 85525000 1710500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30867e+03 1.19044e+04 9.87680e+00 4.85028e+01 -8.95351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36881e+04 -1.50209e+04 -1.22973e+05 3.10830e+04 -9.18896e+04 Temperature Pressure (bar) Constr. rmsd 3.04430e+02 1.40922e+01 1.95233e-04 DD step 85529999 load imb.: force 21.9% Step Time Lambda 85530000 1710600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12312e+03 1.19995e+04 1.58817e+01 7.22050e+01 -8.94855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36343e+04 -1.50349e+04 -1.22944e+05 3.06618e+04 -9.22821e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 5.79383e+01 2.09870e-04 DD step 85534999 load imb.: force 20.7% Step Time Lambda 85535000 1710700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19515e+03 1.19881e+04 1.45613e+01 4.85819e+01 -8.97713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37197e+04 -1.51526e+04 -1.23397e+05 3.04721e+04 -9.29251e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 -1.03933e+02 1.96113e-04 DD step 85539999 load imb.: force 22.1% Step Time Lambda 85540000 1710800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92617e+03 1.18891e+04 1.13671e+01 5.80097e+01 -8.90047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41185e+04 -1.50004e+04 -1.23239e+05 3.04744e+04 -9.27645e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 1.32721e+01 1.95373e-04 DD step 85544999 load imb.: force 21.1% Step Time Lambda 85545000 1710900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13718e+03 1.19900e+04 1.88266e+01 5.74610e+01 -8.97011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41513e+04 -1.51573e+04 -1.23806e+05 3.07656e+04 -9.30406e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 -4.64850e+01 1.96791e-04 DD step 85549999 load imb.: force 21.0% Step Time Lambda 85550000 1711000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98186e+03 1.18971e+04 1.59850e+01 4.41137e+01 -8.97224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35000e+04 -1.49569e+04 -1.23240e+05 3.06296e+04 -9.26106e+04 Temperature Pressure (bar) Constr. rmsd 2.99990e+02 3.73753e+00 1.99351e-04 DD step 85554999 load imb.: force 24.1% Step Time Lambda 85555000 1711100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00474e+03 1.20073e+04 2.24303e+01 6.39393e+01 -8.91751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41401e+04 -1.50508e+04 -1.23268e+05 3.03343e+04 -9.29333e+04 Temperature Pressure (bar) Constr. rmsd 2.97097e+02 -4.22813e+00 1.84874e-04 DD step 85559999 load imb.: force 22.3% Step Time Lambda 85560000 1711200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92946e+03 1.16281e+04 1.54767e+01 6.50659e+01 -8.96222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36882e+04 -1.48003e+04 -1.23473e+05 3.02527e+04 -9.32199e+04 Temperature Pressure (bar) Constr. rmsd 2.96299e+02 9.98744e+01 1.90630e-04 DD step 85564999 load imb.: force 19.5% Step Time Lambda 85565000 1711300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07554e+03 1.17972e+04 1.29697e+01 4.76558e+01 -8.91341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41846e+04 -1.49581e+04 -1.23343e+05 3.07793e+04 -9.25642e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -8.61938e+00 2.07660e-04 DD step 85569999 load imb.: force 22.3% Step Time Lambda 85570000 1711400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88573e+03 1.19468e+04 1.06399e+01 6.36480e+01 -8.97091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35277e+04 -1.49189e+04 -1.23249e+05 3.09987e+04 -9.22501e+04 Temperature Pressure (bar) Constr. rmsd 3.03605e+02 -1.22822e+01 1.88017e-04 DD step 85574999 load imb.: force 23.1% Step Time Lambda 85575000 1711500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25997e+03 1.18963e+04 2.55724e+01 8.16561e+01 -8.88822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37576e+04 -1.50857e+04 -1.22462e+05 3.06018e+04 -9.18602e+04 Temperature Pressure (bar) Constr. rmsd 2.99718e+02 2.60589e+01 1.91675e-04 DD step 85579999 load imb.: force 23.2% Step Time Lambda 85580000 1711600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95614e+03 1.20682e+04 1.67777e+01 9.04802e+01 -8.95318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42580e+04 -1.52694e+04 -1.23928e+05 3.09703e+04 -9.29573e+04 Temperature Pressure (bar) Constr. rmsd 3.03326e+02 -7.20620e+01 2.10180e-04 DD step 85584999 load imb.: force 22.8% Step Time Lambda 85585000 1711700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16099e+03 1.17272e+04 1.06995e+01 3.70483e+01 -8.94325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32644e+04 -1.49256e+04 -1.22686e+05 3.09229e+04 -9.17636e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -9.00962e+01 1.93343e-04 DD step 85589999 load imb.: force 22.5% Step Time Lambda 85590000 1711800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05644e+03 1.18726e+04 1.73553e+01 4.48554e+01 -8.92706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38159e+04 -1.51078e+04 -1.23203e+05 3.06119e+04 -9.25912e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 -6.41600e+01 1.93705e-04 DD step 85594999 load imb.: force 19.0% Step Time Lambda 85595000 1711900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23196e+03 1.21310e+04 2.47244e+00 5.58033e+01 -8.89943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42122e+04 -1.52763e+04 -1.23062e+05 3.11701e+04 -9.18916e+04 Temperature Pressure (bar) Constr. rmsd 3.05283e+02 -3.57067e+01 2.04831e-04 DD step 85599999 load imb.: force 23.2% Step Time Lambda 85600000 1712000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07883e+03 1.19085e+04 2.43012e+01 5.20603e+01 -8.92021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38417e+04 -1.49705e+04 -1.22951e+05 3.01578e+04 -9.27928e+04 Temperature Pressure (bar) Constr. rmsd 2.95369e+02 5.80754e+01 1.84320e-04 DD step 85604999 load imb.: force 23.7% Step Time Lambda 85605000 1712100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87743e+03 1.16261e+04 2.92690e+01 5.92685e+01 -8.94143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34061e+04 -1.49246e+04 -1.23153e+05 3.09915e+04 -9.21615e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 -4.78270e+01 2.02631e-04 DD step 85609999 load imb.: force 22.1% Step Time Lambda 85610000 1712200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08174e+03 1.16580e+04 1.25824e+01 5.14922e+01 -8.89750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36765e+04 -1.49161e+04 -1.22764e+05 3.02778e+04 -9.24860e+04 Temperature Pressure (bar) Constr. rmsd 2.96544e+02 1.90427e+01 1.89899e-04 DD step 85614999 load imb.: force 23.1% Step Time Lambda 85615000 1712300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03572e+03 1.20676e+04 1.87307e+01 5.75412e+01 -8.94314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43314e+04 -1.49836e+04 -1.23567e+05 3.07820e+04 -9.27848e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 6.12053e+00 1.89830e-04 DD step 85619999 load imb.: force 21.5% Step Time Lambda 85620000 1712400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02506e+03 1.18369e+04 1.41120e+01 3.93904e+01 -8.96663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38322e+04 -1.48774e+04 -1.23460e+05 3.06254e+04 -9.28351e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 3.26384e+01 1.94596e-04 DD step 85624999 load imb.: force 19.8% Step Time Lambda 85625000 1712500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97156e+03 1.18327e+04 1.77249e+01 3.71261e+01 -8.96969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.50739e+04 -1.23970e+05 3.10026e+04 -9.29675e+04 Temperature Pressure (bar) Constr. rmsd 3.03643e+02 -5.02552e+01 1.97084e-04 DD step 85629999 load imb.: force 21.4% Step Time Lambda 85630000 1712600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20554e+03 1.18839e+04 1.08511e+01 6.75436e+01 -8.88874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38469e+04 -1.50243e+04 -1.22591e+05 3.07377e+04 -9.18531e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 1.50513e+01 2.06085e-04 DD step 85634999 load imb.: force 20.7% Step Time Lambda 85635000 1712700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.17288e+04 1.73143e+01 7.34992e+01 -8.93112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35102e+04 -1.49699e+04 -1.22940e+05 3.10624e+04 -9.18779e+04 Temperature Pressure (bar) Constr. rmsd 3.04228e+02 2.10629e+01 2.06142e-04 DD step 85639999 load imb.: force 21.9% Step Time Lambda 85640000 1712800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14863e+03 1.18678e+04 1.76099e+01 7.28509e+01 -8.94318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40600e+04 -1.49728e+04 -1.23358e+05 3.07793e+04 -9.25785e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 2.71401e+00 1.99350e-04 DD step 85644999 load imb.: force 21.4% Step Time Lambda 85645000 1712900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05283e+03 1.17614e+04 1.80447e+01 4.59396e+01 -8.94504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40445e+04 -1.49083e+04 -1.23525e+05 3.09207e+04 -9.26043e+04 Temperature Pressure (bar) Constr. rmsd 3.02841e+02 3.64651e+01 1.87306e-04 DD step 85649999 load imb.: force 24.4% Step Time Lambda 85650000 1713000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17678e+03 1.18211e+04 1.29780e+01 6.69254e+01 -8.93324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36691e+04 -1.49693e+04 -1.22893e+05 3.06498e+04 -9.22431e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 -6.70511e-01 1.98915e-04 DD step 85654999 load imb.: force 21.9% Step Time Lambda 85655000 1713100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89049e+03 1.18564e+04 2.59456e+01 5.14045e+01 -8.89736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43352e+04 -1.49944e+04 -1.23479e+05 3.10700e+04 -9.24089e+04 Temperature Pressure (bar) Constr. rmsd 3.04303e+02 -3.77923e+01 1.88345e-04 DD step 85659999 load imb.: force 22.1% Step Time Lambda 85660000 1713200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26194e+03 1.20296e+04 1.17328e+01 3.31812e+01 -8.94142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39166e+04 -1.52450e+04 -1.23239e+05 3.07967e+04 -9.24426e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 -3.93364e+01 1.93818e-04 DD step 85664999 load imb.: force 20.3% Step Time Lambda 85665000 1713300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10866e+03 1.18619e+04 1.73048e+01 4.88101e+01 -8.90401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45460e+04 -1.51287e+04 -1.23678e+05 3.03499e+04 -9.33282e+04 Temperature Pressure (bar) Constr. rmsd 2.97250e+02 9.94477e+00 2.01191e-04 DD step 85669999 load imb.: force 24.8% Step Time Lambda 85670000 1713400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19664e+03 1.18445e+04 8.90319e+00 7.14792e+01 -8.97624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41089e+04 -1.50462e+04 -1.23796e+05 3.01558e+04 -9.36401e+04 Temperature Pressure (bar) Constr. rmsd 2.95349e+02 -4.09582e+01 2.06008e-04 DD step 85674999 load imb.: force 20.3% Step Time Lambda 85675000 1713500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97993e+03 1.18495e+04 1.10175e+01 5.49819e+01 -8.96212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38346e+04 -1.48664e+04 -1.23427e+05 3.10535e+04 -9.23734e+04 Temperature Pressure (bar) Constr. rmsd 3.04141e+02 1.77148e+01 2.15270e-04 DD step 85679999 load imb.: force 26.5% Step Time Lambda 85680000 1713600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02288e+03 1.18379e+04 1.40228e+01 7.34242e+01 -8.98735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39108e+04 -1.49384e+04 -1.23774e+05 3.03126e+04 -9.34618e+04 Temperature Pressure (bar) Constr. rmsd 2.96885e+02 6.29320e+00 1.92255e-04 DD step 85684999 load imb.: force 20.2% Step Time Lambda 85685000 1713700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18648e+03 1.19175e+04 1.61627e+01 5.10875e+01 -8.92911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41700e+04 -1.51831e+04 -1.23473e+05 3.05937e+04 -9.28791e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 -3.44688e+01 1.95018e-04 DD step 85689999 load imb.: force 21.6% Step Time Lambda 85690000 1713800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92009e+03 1.20420e+04 1.31991e+01 4.62615e+01 -8.94457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41764e+04 -1.49846e+04 -1.23585e+05 3.07969e+04 -9.27883e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 -3.09639e+01 2.11174e-04 DD step 85694999 load imb.: force 24.6% Step Time Lambda 85695000 1713900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90533e+03 1.19985e+04 1.69178e+01 5.80880e+01 -8.87728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.49369e+04 -1.23023e+05 3.04342e+04 -9.25891e+04 Temperature Pressure (bar) Constr. rmsd 2.98076e+02 2.43289e+01 2.06507e-04 DD step 85699999 load imb.: force 22.1% Step Time Lambda 85700000 1714000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00883e+03 1.18617e+04 1.78032e+01 4.29855e+01 -8.91447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39163e+04 -1.50311e+04 -1.23161e+05 3.04957e+04 -9.26652e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 7.36650e+01 1.95346e-04 DD step 85704999 load imb.: force 23.2% Step Time Lambda 85705000 1714100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97531e+03 1.18637e+04 8.07643e+00 5.80256e+01 -8.89254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41449e+04 -1.50760e+04 -1.23241e+05 3.05389e+04 -9.27023e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 4.97032e+01 2.04569e-04 DD step 85709999 load imb.: force 22.1% Step Time Lambda 85710000 1714200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01073e+03 1.17757e+04 2.68632e+01 7.45002e+01 -8.91547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42626e+04 -1.50801e+04 -1.23610e+05 3.06832e+04 -9.29264e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 5.65311e+01 1.92917e-04 DD step 85714999 load imb.: force 24.9% Step Time Lambda 85715000 1714300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99126e+03 1.19578e+04 2.55552e+01 4.56556e+01 -9.01147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41198e+04 -1.51220e+04 -1.24336e+05 3.07003e+04 -9.36359e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 -4.33809e+01 1.99769e-04 DD step 85719999 load imb.: force 23.5% Step Time Lambda 85720000 1714400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08940e+03 1.19883e+04 1.67235e+01 6.42885e+01 -8.91651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45422e+04 -1.51885e+04 -1.23737e+05 3.03670e+04 -9.33701e+04 Temperature Pressure (bar) Constr. rmsd 2.97417e+02 3.14338e+01 1.93048e-04 DD step 85724999 load imb.: force 21.5% Step Time Lambda 85725000 1714500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98441e+03 1.20001e+04 1.52385e+01 6.37343e+01 -8.95833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39161e+04 -1.50198e+04 -1.23456e+05 3.05049e+04 -9.29509e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 -2.93051e+01 1.99287e-04 DD step 85729999 load imb.: force 23.9% Step Time Lambda 85730000 1714600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09327e+03 1.19302e+04 6.95773e+00 4.82376e+01 -8.97857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39864e+04 -1.50331e+04 -1.23727e+05 3.06217e+04 -9.31049e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -4.58553e+01 1.99989e-04 DD step 85734999 load imb.: force 22.6% Step Time Lambda 85735000 1714700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86743e+03 1.18684e+04 1.14673e+01 3.96801e+01 -8.90876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38350e+04 -1.49017e+04 -1.23037e+05 3.05596e+04 -9.24776e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 -1.28870e+02 2.03528e-04 DD step 85739999 load imb.: force 21.8% Step Time Lambda 85740000 1714800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01677e+03 1.19242e+04 2.80556e+01 4.28364e+01 -8.95289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38602e+04 -1.49814e+04 -1.23359e+05 3.04722e+04 -9.28864e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 -1.08871e+02 1.99302e-04 DD step 85744999 load imb.: force 22.3% Step Time Lambda 85745000 1714900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07821e+03 1.19531e+04 2.16600e+01 6.83248e+01 -8.90177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46174e+04 -1.50038e+04 -1.23518e+05 3.07916e+04 -9.27260e+04 Temperature Pressure (bar) Constr. rmsd 3.01577e+02 5.15376e+01 1.89162e-04 DD step 85749999 load imb.: force 25.4% Step Time Lambda 85750000 1715000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92201e+03 1.17842e+04 1.91444e+01 4.37148e+01 -8.92483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38130e+04 -1.49780e+04 -1.23270e+05 3.02465e+04 -9.30237e+04 Temperature Pressure (bar) Constr. rmsd 2.96237e+02 -3.26244e+01 1.89025e-04 DD step 85754999 load imb.: force 22.4% Step Time Lambda 85755000 1715100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96617e+03 1.17445e+04 2.25926e+01 7.05944e+01 -8.92215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38506e+04 -1.48784e+04 -1.23147e+05 3.03357e+04 -9.28110e+04 Temperature Pressure (bar) Constr. rmsd 2.97111e+02 -4.03092e+01 1.97187e-04 DD step 85759999 load imb.: force 23.9% Step Time Lambda 85760000 1715200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13219e+03 1.18857e+04 2.07207e+01 8.06848e+01 -8.95359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37818e+04 -1.50594e+04 -1.23258e+05 3.02475e+04 -9.30103e+04 Temperature Pressure (bar) Constr. rmsd 2.96247e+02 3.19613e+01 1.93869e-04 DD step 85764999 load imb.: force 24.6% Step Time Lambda 85765000 1715300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96258e+03 1.16759e+04 3.21693e+01 6.07202e+01 -8.96627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35917e+04 -1.48615e+04 -1.23384e+05 3.07403e+04 -9.26442e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 -1.04545e+02 1.87899e-04 DD step 85769999 load imb.: force 21.2% Step Time Lambda 85770000 1715400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91550e+03 1.18490e+04 2.31047e+01 4.70022e+01 -8.94775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37129e+04 -1.49856e+04 -1.23341e+05 3.09783e+04 -9.23630e+04 Temperature Pressure (bar) Constr. rmsd 3.03405e+02 -1.16726e+02 1.93372e-04 DD step 85774999 load imb.: force 21.9% Step Time Lambda 85775000 1715500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89615e+03 1.19446e+04 1.69893e+01 4.55071e+01 -8.84897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46014e+04 -1.49113e+04 -1.23099e+05 3.09874e+04 -9.21117e+04 Temperature Pressure (bar) Constr. rmsd 3.03494e+02 7.20034e+01 2.00466e-04 DD step 85779999 load imb.: force 20.2% Step Time Lambda 85780000 1715600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03697e+03 1.19058e+04 9.73322e+00 5.19818e+01 -8.89158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37382e+04 -1.50504e+04 -1.22700e+05 3.06438e+04 -9.20562e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 -2.48563e+01 1.99360e-04 DD step 85784999 load imb.: force 20.1% Step Time Lambda 85785000 1715700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04142e+03 1.18614e+04 8.56449e+00 8.02523e+01 -8.97360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40393e+04 -1.50802e+04 -1.23864e+05 3.04814e+04 -9.33825e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 2.11163e+01 2.00202e-04 DD step 85789999 load imb.: force 20.5% Step Time Lambda 85790000 1715800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02709e+03 1.19121e+04 1.56036e+01 7.64632e+01 -8.92902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40411e+04 -1.49991e+04 -1.23299e+05 3.05953e+04 -9.27039e+04 Temperature Pressure (bar) Constr. rmsd 2.99654e+02 -2.45736e+01 1.92814e-04 DD step 85794999 load imb.: force 24.2% Step Time Lambda 85795000 1715900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97427e+03 1.20074e+04 8.44101e+00 4.50995e+01 -8.90272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43363e+04 -1.51835e+04 -1.23512e+05 3.08019e+04 -9.27100e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 -1.84352e+01 2.05337e-04 DD step 85799999 load imb.: force 21.9% Step Time Lambda 85800000 1716000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08242e+03 1.18634e+04 9.16630e+00 6.47669e+01 -8.96858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36760e+04 -1.50181e+04 -1.23360e+05 3.12039e+04 -9.21563e+04 Temperature Pressure (bar) Constr. rmsd 3.05615e+02 -4.91482e+01 1.99058e-04 DD step 85804999 load imb.: force 22.8% Step Time Lambda 85805000 1716100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87193e+03 1.20824e+04 2.10613e+01 6.17644e+01 -8.95533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40599e+04 -1.49813e+04 -1.23557e+05 3.06190e+04 -9.29384e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 7.37425e+01 2.05702e-04 DD step 85809999 load imb.: force 22.5% Step Time Lambda 85810000 1716200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01317e+03 1.20344e+04 7.07808e+00 5.51353e+01 -8.86849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43603e+04 -1.52279e+04 -1.23163e+05 3.05054e+04 -9.26579e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 3.99617e+01 1.95844e-04 DD step 85814999 load imb.: force 21.7% Step Time Lambda 85815000 1716300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22725e+03 1.20461e+04 1.91891e+01 5.47290e+01 -8.92728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41774e+04 -1.52521e+04 -1.23355e+05 3.07156e+04 -9.26394e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 -3.97171e+01 1.99649e-04 DD step 85819999 load imb.: force 23.1% Step Time Lambda 85820000 1716400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20380e+03 1.19266e+04 3.00319e+01 4.30138e+01 -8.92103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40778e+04 -1.50458e+04 -1.23130e+05 3.07748e+04 -9.23556e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 -6.74302e+00 1.95089e-04 DD step 85824999 load imb.: force 19.9% Step Time Lambda 85825000 1716500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15395e+03 1.19667e+04 1.79214e+01 6.19230e+01 -8.87458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39279e+04 -1.50212e+04 -1.22494e+05 3.01589e+04 -9.23354e+04 Temperature Pressure (bar) Constr. rmsd 2.95380e+02 3.45212e+01 1.88938e-04 DD step 85829999 load imb.: force 20.5% Step Time Lambda 85830000 1716600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97988e+03 1.20322e+04 1.47536e+01 4.82104e+01 -8.93924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41771e+04 -1.50586e+04 -1.23553e+05 3.07781e+04 -9.27749e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 -4.35374e+01 1.85801e-04 DD step 85834999 load imb.: force 22.0% Step Time Lambda 85835000 1716700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09617e+03 1.17926e+04 1.64892e+01 4.42528e+01 -8.95303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37982e+04 -1.49734e+04 -1.23352e+05 3.05504e+04 -9.28020e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 -7.66117e+01 1.94319e-04 DD step 85839999 load imb.: force 21.1% Step Time Lambda 85840000 1716800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82296e+03 1.17892e+04 1.28803e+01 4.04003e+01 -8.93417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37048e+04 -1.49107e+04 -1.23292e+05 3.07110e+04 -9.25808e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 -5.07042e+01 1.98469e-04 DD step 85844999 load imb.: force 24.8% Step Time Lambda 85845000 1716900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15180e+03 1.17172e+04 2.93353e+01 3.86762e+01 -8.87758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41350e+04 -1.49458e+04 -1.22920e+05 3.04110e+04 -9.25086e+04 Temperature Pressure (bar) Constr. rmsd 2.97848e+02 1.14760e+02 1.92627e-04 DD step 85849999 load imb.: force 22.1% Step Time Lambda 85850000 1717000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02130e+03 1.16389e+04 1.64427e+01 6.66554e+01 -8.91722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34924e+04 -1.48043e+04 -1.22726e+05 3.06662e+04 -9.20595e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 -5.10156e+01 1.99757e-04 DD step 85854999 load imb.: force 25.4% Step Time Lambda 85855000 1717100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05414e+03 1.19248e+04 2.90801e+01 4.80521e+01 -8.88650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39086e+04 -1.49787e+04 -1.22696e+05 3.06083e+04 -9.20880e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -7.77314e+01 1.92572e-04 DD step 85859999 load imb.: force 21.3% Step Time Lambda 85860000 1717200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15667e+03 1.17804e+04 1.63840e+01 5.08721e+01 -8.92752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35520e+04 -1.49562e+04 -1.22779e+05 3.04057e+04 -9.23735e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 7.74444e+00 1.89685e-04 DD step 85864999 load imb.: force 22.9% Step Time Lambda 85865000 1717300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96853e+03 1.18511e+04 1.67868e+01 6.66408e+01 -8.88761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40416e+04 -1.50599e+04 -1.23074e+05 3.09019e+04 -9.21726e+04 Temperature Pressure (bar) Constr. rmsd 3.02656e+02 7.66033e+01 1.93946e-04 DD step 85869999 load imb.: force 23.6% Step Time Lambda 85870000 1717400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10020e+03 1.17761e+04 2.52073e+01 5.45182e+01 -8.91952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39715e+04 -1.49649e+04 -1.23176e+05 3.06442e+04 -9.25314e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 3.32050e+01 1.96978e-04 DD step 85874999 load imb.: force 22.8% Step Time Lambda 85875000 1717500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16583e+03 1.18309e+04 1.54449e+01 4.84235e+01 -8.95674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34812e+04 -1.49655e+04 -1.22953e+05 3.05454e+04 -9.24080e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 -6.17771e+01 2.08012e-04 DD step 85879999 load imb.: force 21.0% Step Time Lambda 85880000 1717600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14357e+03 1.20189e+04 2.80358e+01 4.77769e+01 -8.92165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43892e+04 -1.51189e+04 -1.23486e+05 3.04183e+04 -9.30680e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 -2.17493e+01 1.93679e-04 DD step 85884999 load imb.: force 20.0% Step Time Lambda 85885000 1717700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96136e+03 1.18753e+04 2.03767e+01 5.11272e+01 -8.99812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34262e+04 -1.48572e+04 -1.23357e+05 3.04418e+04 -9.29147e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 -5.69269e+01 1.91780e-04 DD step 85889999 load imb.: force 24.7% Step Time Lambda 85890000 1717800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32306e+03 1.21409e+04 1.86944e+01 7.45350e+01 -8.90006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39222e+04 -1.52498e+04 -1.22615e+05 2.99437e+04 -9.26717e+04 Temperature Pressure (bar) Constr. rmsd 2.93272e+02 6.47942e-01 1.98057e-04 DD step 85894999 load imb.: force 20.5% Step Time Lambda 85895000 1717900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00725e+03 1.18158e+04 2.11479e+01 5.82697e+01 -8.92073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41156e+04 -1.48689e+04 -1.23289e+05 3.11429e+04 -9.21464e+04 Temperature Pressure (bar) Constr. rmsd 3.05017e+02 -1.13760e+01 1.92020e-04 DD step 85899999 load imb.: force 21.2% Step Time Lambda 85900000 1718000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01067e+03 1.21239e+04 1.57306e+01 5.58740e+01 -8.94436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42342e+04 -1.50974e+04 -1.23569e+05 3.06624e+04 -9.29066e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 4.60070e+01 1.97500e-04 DD step 85904999 load imb.: force 23.9% Step Time Lambda 85905000 1718100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91307e+03 1.19174e+04 2.58000e+01 6.88059e+01 -8.91476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39432e+04 -1.49592e+04 -1.23125e+05 3.07889e+04 -9.23359e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 -5.88461e+00 1.95595e-04 DD step 85909999 load imb.: force 21.0% Step Time Lambda 85910000 1718200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03199e+03 1.19481e+04 2.22409e+01 7.10338e+01 -8.95673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39930e+04 -1.49850e+04 -1.23472e+05 3.03864e+04 -9.30855e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 3.65935e+01 1.84795e-04 Writing checkpoint, step 85913720 at Fri Apr 3 13:08:43 2015 DD step 85914999 load imb.: force 21.8% Step Time Lambda 85915000 1718300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08548e+03 1.19324e+04 1.58109e+01 5.28521e+01 -8.96766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41242e+04 -1.50840e+04 -1.23798e+05 3.08214e+04 -9.29768e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 3.95010e+01 1.89612e-04 DD step 85919999 load imb.: force 21.7% Step Time Lambda 85920000 1718400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08747e+03 1.19367e+04 1.37498e+01 6.34114e+01 -8.96400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38859e+04 -1.50895e+04 -1.23514e+05 3.06646e+04 -9.28495e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 -7.84189e+01 2.00134e-04 DD step 85924999 load imb.: force 23.9% Step Time Lambda 85925000 1718500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05269e+03 1.22217e+04 1.50947e+01 5.58082e+01 -8.98665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45140e+04 -1.52544e+04 -1.24290e+05 3.08352e+04 -9.34543e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 -6.04291e+01 2.01583e-04 DD step 85929999 load imb.: force 23.2% Step Time Lambda 85930000 1718600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07290e+03 1.19336e+04 1.99843e+01 5.55646e+01 -8.96698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41933e+04 -1.50175e+04 -1.23799e+05 3.05437e+04 -9.32549e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 -2.09065e+01 1.98574e-04 DD step 85934999 load imb.: force 20.7% Step Time Lambda 85935000 1718700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94106e+03 1.18616e+04 2.41797e+01 5.26437e+01 -8.97275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42040e+04 -1.49988e+04 -1.24051e+05 3.04683e+04 -9.35826e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 9.26049e+01 1.96044e-04 DD step 85939999 load imb.: force 22.5% Step Time Lambda 85940000 1718800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15736e+03 1.19373e+04 2.06787e+01 4.22439e+01 -8.97612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38430e+04 -1.50354e+04 -1.23482e+05 3.04219e+04 -9.30601e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 3.82043e+01 1.84828e-04 DD step 85944999 load imb.: force 22.9% Step Time Lambda 85945000 1718900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03571e+03 1.18118e+04 1.91178e+01 4.54587e+01 -8.94668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42072e+04 -1.49971e+04 -1.23759e+05 3.09452e+04 -9.28139e+04 Temperature Pressure (bar) Constr. rmsd 3.03081e+02 3.19734e+01 2.01582e-04 DD step 85949999 load imb.: force 23.6% Step Time Lambda 85950000 1719000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21909e+03 1.20628e+04 1.40031e+01 4.77845e+01 -8.94409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49242e+04 -1.51662e+04 -1.24188e+05 3.05593e+04 -9.36283e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 6.08255e+01 2.02646e-04 DD step 85954999 load imb.: force 22.3% Step Time Lambda 85955000 1719100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12356e+03 1.18433e+04 1.73255e+01 6.99133e+01 -8.98351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40984e+04 -1.50138e+04 -1.23893e+05 3.04398e+04 -9.34535e+04 Temperature Pressure (bar) Constr. rmsd 2.98131e+02 7.54295e+01 2.03228e-04 DD step 85959999 load imb.: force 21.5% Step Time Lambda 85960000 1719200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92698e+03 1.18138e+04 1.98439e+01 5.35346e+01 -8.96425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36717e+04 -1.49488e+04 -1.23449e+05 3.04608e+04 -9.29882e+04 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 1.46193e+01 2.00065e-04 DD step 85964999 load imb.: force 22.7% Step Time Lambda 85965000 1719300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10131e+03 1.18355e+04 1.81659e+01 5.37118e+01 -8.94588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42301e+04 -1.50912e+04 -1.23772e+05 3.03387e+04 -9.34328e+04 Temperature Pressure (bar) Constr. rmsd 2.97140e+02 -6.27562e+01 1.83554e-04 DD step 85969999 load imb.: force 22.8% Step Time Lambda 85970000 1719400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09300e+03 1.17945e+04 3.42136e+01 6.89816e+01 -8.93285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35126e+04 -1.50301e+04 -1.22880e+05 3.03252e+04 -9.25552e+04 Temperature Pressure (bar) Constr. rmsd 2.97009e+02 -1.01893e+02 1.93346e-04 DD step 85974999 load imb.: force 20.8% Step Time Lambda 85975000 1719500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95954e+03 1.20754e+04 2.28525e+01 5.30879e+01 -8.90392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43777e+04 -1.50459e+04 -1.23352e+05 3.04122e+04 -9.29397e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -5.11138e+01 2.00136e-04 DD step 85979999 load imb.: force 25.0% Step Time Lambda 85980000 1719600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95243e+03 1.19925e+04 2.12284e+01 6.35295e+01 -8.94477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41625e+04 -1.50219e+04 -1.23602e+05 3.07179e+04 -9.28845e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -5.00723e+01 1.93572e-04 DD step 85984999 load imb.: force 20.0% Step Time Lambda 85985000 1719700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11179e+03 1.17929e+04 1.45686e+01 4.82616e+01 -8.94497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33762e+04 -1.50180e+04 -1.22876e+05 3.06347e+04 -9.22417e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 -9.13830e+01 1.90756e-04 DD step 85989999 load imb.: force 21.8% Step Time Lambda 85990000 1719800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04270e+03 1.17333e+04 1.78430e+01 7.21581e+01 -8.88320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35258e+04 -1.49860e+04 -1.22478e+05 3.07211e+04 -9.17567e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 6.19545e+01 1.98279e-04 DD step 85994999 load imb.: force 21.7% Step Time Lambda 85995000 1719900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04723e+03 1.19423e+04 1.67492e+01 7.75090e+01 -8.89648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38854e+04 -1.50563e+04 -1.22823e+05 3.05569e+04 -9.22658e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 2.84346e+01 1.82623e-04 DD step 85999999 load imb.: force 19.8% Step Time Lambda 86000000 1720000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04712e+03 1.18967e+04 1.65286e+01 3.24921e+01 -8.91759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37013e+04 -1.49462e+04 -1.22830e+05 3.04917e+04 -9.23388e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -3.45609e+01 2.03358e-04 DD step 86004999 load imb.: force 20.4% Step Time Lambda 86005000 1720100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05038e+03 1.18433e+04 2.09111e+01 7.84849e+01 -8.89724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40270e+04 -1.50040e+04 -1.23010e+05 3.05785e+04 -9.24317e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -4.49222e+00 2.02053e-04 DD step 86009999 load imb.: force 20.8% Step Time Lambda 86010000 1720200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01902e+03 1.16160e+04 1.77610e+01 6.57794e+01 -8.93012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33254e+04 -1.48179e+04 -1.22726e+05 3.08630e+04 -9.18629e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 3.45052e+01 1.98579e-04 DD step 86014999 load imb.: force 24.2% Step Time Lambda 86015000 1720300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96561e+03 1.20049e+04 1.55028e+01 6.04333e+01 -8.91332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36332e+04 -1.50295e+04 -1.22750e+05 3.03442e+04 -9.24053e+04 Temperature Pressure (bar) Constr. rmsd 2.97195e+02 3.92985e+01 1.84613e-04 DD step 86019999 load imb.: force 20.5% Step Time Lambda 86020000 1720400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04866e+03 1.18957e+04 1.13851e+01 5.34526e+01 -8.94016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35046e+04 -1.49890e+04 -1.22886e+05 3.03971e+04 -9.24889e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 -1.85495e+00 1.99446e-04 DD step 86024999 load imb.: force 21.7% Step Time Lambda 86025000 1720500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90167e+03 1.19395e+04 1.11947e+01 7.09075e+01 -8.89109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37377e+04 -1.50652e+04 -1.22791e+05 3.07596e+04 -9.20310e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 -1.10237e+02 2.01777e-04 DD step 86029999 load imb.: force 19.1% Step Time Lambda 86030000 1720600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08479e+03 1.17928e+04 2.10666e+01 5.73157e+01 -8.92387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34995e+04 -1.50378e+04 -1.22820e+05 3.05984e+04 -9.22216e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 9.45904e+01 1.99919e-04 DD step 86034999 load imb.: force 22.0% Step Time Lambda 86035000 1720700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10506e+03 1.17548e+04 1.21881e+01 5.26888e+01 -8.90165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38967e+04 -1.48870e+04 -1.22876e+05 3.08720e+04 -9.20035e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 8.30753e+01 1.92051e-04 DD step 86039999 load imb.: force 23.0% Step Time Lambda 86040000 1720800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10775e+03 1.18275e+04 2.49277e+01 5.35688e+01 -8.90869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28600e+04 -1.48347e+04 -1.21768e+05 3.12119e+04 -9.05560e+04 Temperature Pressure (bar) Constr. rmsd 3.05692e+02 -5.48196e+01 2.07390e-04 DD step 86044999 load imb.: force 19.9% Step Time Lambda 86045000 1720900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16808e+03 1.18601e+04 2.51000e+01 8.48584e+01 -8.98311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37462e+04 -1.49640e+04 -1.23403e+05 3.03699e+04 -9.30331e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 4.78499e+01 1.95555e-04 DD step 86049999 load imb.: force 20.9% Step Time Lambda 86050000 1721000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96411e+03 1.16112e+04 1.17127e+01 7.51946e+01 -8.98097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38906e+04 -1.49075e+04 -1.23945e+05 3.01898e+04 -9.37557e+04 Temperature Pressure (bar) Constr. rmsd 2.95682e+02 5.43782e+01 1.99557e-04 DD step 86054999 load imb.: force 25.1% Step Time Lambda 86055000 1721100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13985e+03 1.16785e+04 9.75712e+00 6.03762e+01 -8.90368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34032e+04 -1.49164e+04 -1.22468e+05 3.10626e+04 -9.14053e+04 Temperature Pressure (bar) Constr. rmsd 3.04230e+02 -2.86202e+01 1.97218e-04 DD step 86059999 load imb.: force 23.4% Step Time Lambda 86060000 1721200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02769e+03 1.18879e+04 3.12973e+01 5.66609e+01 -8.90177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41021e+04 -1.49793e+04 -1.23095e+05 3.10339e+04 -9.20616e+04 Temperature Pressure (bar) Constr. rmsd 3.03949e+02 -1.08412e+01 2.00815e-04 DD step 86064999 load imb.: force 22.1% Step Time Lambda 86065000 1721300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97131e+03 1.18238e+04 9.80577e+00 7.13626e+01 -8.94687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40461e+04 -1.49316e+04 -1.23570e+05 3.03119e+04 -9.32582e+04 Temperature Pressure (bar) Constr. rmsd 2.96878e+02 -2.09021e+01 2.01490e-04 DD step 86069999 load imb.: force 21.6% Step Time Lambda 86070000 1721400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01887e+03 1.18930e+04 9.68367e+00 5.72606e+01 -8.95619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39265e+04 -1.50125e+04 -1.23522e+05 3.05656e+04 -9.29566e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 8.99882e+01 2.04711e-04 DD step 86074999 load imb.: force 23.5% Step Time Lambda 86075000 1721500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00265e+03 1.18583e+04 2.32337e+01 5.44006e+01 -8.94947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34926e+04 -1.48577e+04 -1.22906e+05 3.11461e+04 -9.17602e+04 Temperature Pressure (bar) Constr. rmsd 3.05048e+02 -1.57379e+01 1.94977e-04 DD step 86079999 load imb.: force 22.7% Step Time Lambda 86080000 1721600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83576e+03 1.19909e+04 2.29190e+01 6.97729e+01 -8.89502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37051e+04 -1.49597e+04 -1.22696e+05 3.06385e+04 -9.20571e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 1.23240e+02 1.95281e-04 DD step 86084999 load imb.: force 22.1% Step Time Lambda 86085000 1721700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94661e+03 1.19151e+04 1.61499e+01 4.96853e+01 -8.89572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38334e+04 -1.50523e+04 -1.22915e+05 3.07170e+04 -9.21984e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 7.89327e+01 2.01341e-04 DD step 86089999 load imb.: force 22.1% Step Time Lambda 86090000 1721800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90630e+03 1.18455e+04 2.14583e+01 7.07203e+01 -8.92483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39002e+04 -1.49960e+04 -1.23301e+05 3.12714e+04 -9.20291e+04 Temperature Pressure (bar) Constr. rmsd 3.06276e+02 1.76437e+01 1.98963e-04 DD step 86094999 load imb.: force 24.2% Step Time Lambda 86095000 1721900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88595e+03 1.18198e+04 1.28343e+01 5.27237e+01 -8.94608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38057e+04 -1.49726e+04 -1.23468e+05 3.00858e+04 -9.33820e+04 Temperature Pressure (bar) Constr. rmsd 2.94664e+02 -1.88585e+02 1.80040e-04 DD step 86099999 load imb.: force 21.4% Step Time Lambda 86100000 1722000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09291e+03 1.19034e+04 2.05558e+01 6.25479e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37093e+04 -1.49861e+04 -1.22808e+05 3.05856e+04 -9.22226e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -6.60248e-01 2.08238e-04 DD step 86104999 load imb.: force 23.1% Step Time Lambda 86105000 1722100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06564e+03 1.19948e+04 1.16692e+01 7.27160e+01 -8.92734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35731e+04 -1.50015e+04 -1.22703e+05 3.03563e+04 -9.23469e+04 Temperature Pressure (bar) Constr. rmsd 2.97313e+02 -8.20315e+01 1.98101e-04 DD step 86109999 load imb.: force 19.9% Step Time Lambda 86110000 1722200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15364e+03 1.19250e+04 1.53872e+01 8.09677e+01 -8.99185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34748e+04 -1.49982e+04 -1.23217e+05 3.02708e+04 -9.29458e+04 Temperature Pressure (bar) Constr. rmsd 2.96475e+02 -2.67100e+01 1.95198e-04 DD step 86114999 load imb.: force 23.8% Step Time Lambda 86115000 1722300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87819e+03 1.19094e+04 1.67116e+01 5.64760e+01 -8.92143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43604e+04 -1.47985e+04 -1.23512e+05 3.07393e+04 -9.27732e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 2.50448e+01 2.01784e-04 DD step 86119999 load imb.: force 22.5% Step Time Lambda 86120000 1722400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04193e+03 1.18099e+04 8.26663e+00 6.33402e+01 -8.93522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35713e+04 -1.51569e+04 -1.23157e+05 3.05904e+04 -9.25666e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 2.92690e+01 2.01169e-04 DD step 86124999 load imb.: force 20.5% Step Time Lambda 86125000 1722500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11078e+03 1.19723e+04 7.70919e+00 6.84557e+01 -8.91667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38106e+04 -1.51460e+04 -1.22964e+05 3.08673e+04 -9.20968e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 -3.93740e+01 2.06717e-04 DD step 86129999 load imb.: force 20.1% Step Time Lambda 86130000 1722600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01044e+03 1.18976e+04 1.38008e+01 8.01199e+01 -8.87572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40657e+04 -1.50266e+04 -1.22848e+05 3.04129e+04 -9.24348e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 6.72723e+01 2.02591e-04 DD step 86134999 load imb.: force 24.4% Step Time Lambda 86135000 1722700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94882e+03 1.18671e+04 2.14299e+01 4.53377e+01 -8.95360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45362e+04 -1.50908e+04 -1.24280e+05 3.09139e+04 -9.33663e+04 Temperature Pressure (bar) Constr. rmsd 3.02775e+02 1.91721e+01 2.04976e-04 DD step 86139999 load imb.: force 20.3% Step Time Lambda 86140000 1722800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11775e+03 1.20015e+04 2.09089e+01 7.46714e+01 -8.91383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39813e+04 -1.51573e+04 -1.23062e+05 3.10246e+04 -9.20375e+04 Temperature Pressure (bar) Constr. rmsd 3.03858e+02 8.03519e+01 1.99497e-04 DD step 86144999 load imb.: force 21.2% Step Time Lambda 86145000 1722900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15119e+03 1.19092e+04 1.75307e+01 7.07630e+01 -8.94596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39760e+04 -1.51800e+04 -1.23467e+05 3.04942e+04 -9.29726e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 -4.92028e+01 1.93327e-04 DD step 86149999 load imb.: force 20.5% Step Time Lambda 86150000 1723000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14153e+03 1.18955e+04 1.06514e+01 5.10038e+01 -8.93254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37944e+04 -1.49775e+04 -1.22999e+05 3.06371e+04 -9.23615e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 1.12359e+02 2.00455e-04 DD step 86154999 load imb.: force 22.9% Step Time Lambda 86155000 1723100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00863e+03 1.16725e+04 2.53605e+01 5.04809e+01 -8.93296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38226e+04 -1.48976e+04 -1.23293e+05 3.08170e+04 -9.24758e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 1.05068e+02 2.12854e-04 DD step 86159999 load imb.: force 24.6% Step Time Lambda 86160000 1723200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96919e+03 1.18141e+04 9.94552e+00 5.80779e+01 -8.94226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37132e+04 -1.49739e+04 -1.23258e+05 3.08063e+04 -9.24521e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 9.97515e+01 2.01355e-04 DD step 86164999 load imb.: force 22.1% Step Time Lambda 86165000 1723300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03002e+03 1.18053e+04 1.47296e+01 5.82893e+01 -8.91794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37151e+04 -1.49638e+04 -1.22950e+05 3.07357e+04 -9.22142e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 3.59962e+01 1.94378e-04 DD step 86169999 load imb.: force 22.6% Step Time Lambda 86170000 1723400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11357e+03 1.19318e+04 1.86745e+01 6.27934e+01 -8.95468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33039e+04 -1.49015e+04 -1.22625e+05 3.08163e+04 -9.18091e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -9.89007e+01 2.13483e-04 DD step 86174999 load imb.: force 21.6% Step Time Lambda 86175000 1723500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06165e+03 1.17970e+04 1.79760e+01 3.45266e+01 -8.91710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41258e+04 -1.49835e+04 -1.23369e+05 3.08383e+04 -9.25309e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 -1.00641e+02 1.94645e-04 DD step 86179999 load imb.: force 23.4% Step Time Lambda 86180000 1723600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28281e+03 1.21360e+04 1.83933e+01 4.34257e+01 -8.92216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45951e+04 -1.53051e+04 -1.23641e+05 3.01016e+04 -9.35396e+04 Temperature Pressure (bar) Constr. rmsd 2.94818e+02 -7.93829e+01 1.98115e-04 DD step 86184999 load imb.: force 21.8% Step Time Lambda 86185000 1723700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15845e+03 1.19758e+04 1.24379e+01 7.21875e+01 -8.92272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44592e+04 -1.50719e+04 -1.23539e+05 3.05351e+04 -9.30042e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 1.28377e+02 1.87932e-04 DD step 86189999 load imb.: force 22.1% Step Time Lambda 86190000 1723800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92840e+03 1.20268e+04 1.14150e+01 5.45934e+01 -8.97314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39876e+04 -1.49903e+04 -1.23688e+05 3.06691e+04 -9.30190e+04 Temperature Pressure (bar) Constr. rmsd 3.00377e+02 -9.13624e+00 1.86022e-04 DD step 86194999 load imb.: force 20.4% Step Time Lambda 86195000 1723900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97713e+03 1.18896e+04 2.51140e+01 5.25518e+01 -8.91397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40960e+04 -1.50987e+04 -1.23390e+05 3.08260e+04 -9.25639e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 8.08300e+00 1.92304e-04 DD step 86199999 load imb.: force 24.0% Step Time Lambda 86200000 1724000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10301e+03 1.18858e+04 1.77261e+01 7.29106e+01 -8.94502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40969e+04 -1.49885e+04 -1.23456e+05 3.11209e+04 -9.23352e+04 Temperature Pressure (bar) Constr. rmsd 3.04802e+02 2.43100e+01 1.99217e-04 DD step 86204999 load imb.: force 22.5% Step Time Lambda 86205000 1724100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11268e+03 1.18001e+04 1.01298e+01 8.39216e+01 -8.97201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32577e+04 -1.50032e+04 -1.22974e+05 3.07654e+04 -9.22088e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 -5.18728e+01 1.98864e-04 DD step 86209999 load imb.: force 22.7% Step Time Lambda 86210000 1724200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97064e+03 1.19071e+04 1.99765e+01 4.00554e+01 -8.96023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44063e+04 -1.50817e+04 -1.24152e+05 3.07442e+04 -9.34083e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 6.52992e+00 1.91340e-04 DD step 86214999 load imb.: force 21.7% Step Time Lambda 86215000 1724300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07542e+03 1.19682e+04 1.11729e+01 5.98087e+01 -8.95478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39438e+04 -1.50876e+04 -1.23465e+05 3.04050e+04 -9.30595e+04 Temperature Pressure (bar) Constr. rmsd 2.97790e+02 -9.17340e+01 2.02194e-04 DD step 86219999 load imb.: force 22.0% Step Time Lambda 86220000 1724400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15077e+03 1.18530e+04 1.26238e+01 7.14602e+01 -8.95905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40925e+04 -1.51432e+04 -1.23738e+05 3.04345e+04 -9.33038e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -4.75374e+01 1.94981e-04 DD step 86224999 load imb.: force 22.6% Step Time Lambda 86225000 1724500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02062e+03 1.19702e+04 1.38270e+01 9.32346e+01 -8.93504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48408e+04 -1.49576e+04 -1.24051e+05 3.06508e+04 -9.34001e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 1.96183e+01 1.86180e-04 DD step 86229999 load imb.: force 21.3% Step Time Lambda 86230000 1724600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15839e+03 1.17931e+04 2.14432e+01 7.16250e+01 -8.94548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35662e+04 -1.49970e+04 -1.22973e+05 3.06980e+04 -9.22754e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 -3.21058e+01 1.96341e-04 DD step 86234999 load imb.: force 23.1% Step Time Lambda 86235000 1724700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89253e+03 1.19813e+04 1.67044e+01 6.63725e+01 -8.94965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41330e+04 -1.49349e+04 -1.23607e+05 3.07003e+04 -9.29072e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 -8.52581e+00 1.94058e-04 DD step 86239999 load imb.: force 23.3% Step Time Lambda 86240000 1724800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09183e+03 1.19749e+04 1.46215e+01 3.97879e+01 -8.88899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42292e+04 -1.50741e+04 -1.23072e+05 3.07488e+04 -9.23233e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 1.42058e+01 1.87084e-04 DD step 86244999 load imb.: force 21.4% Step Time Lambda 86245000 1724900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04403e+03 1.19538e+04 1.99089e+01 5.94524e+01 -8.98417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33628e+04 -1.49514e+04 -1.23079e+05 3.06576e+04 -9.24212e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 -6.90444e+01 1.90588e-04 DD step 86249999 load imb.: force 24.2% Step Time Lambda 86250000 1725000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79442e+03 1.19575e+04 1.25597e+01 7.06555e+01 -8.96972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43428e+04 -1.49300e+04 -1.24135e+05 3.05823e+04 -9.35526e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 9.02632e+00 1.93774e-04 DD step 86254999 load imb.: force 22.7% Step Time Lambda 86255000 1725100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13018e+03 1.19602e+04 1.99021e+01 5.79084e+01 -8.92467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45772e+04 -1.51949e+04 -1.23851e+05 3.10825e+04 -9.27681e+04 Temperature Pressure (bar) Constr. rmsd 3.04425e+02 8.57002e+00 2.03949e-04 DD step 86259999 load imb.: force 24.3% Step Time Lambda 86260000 1725200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03656e+03 1.20461e+04 1.13606e+01 7.39337e+01 -8.92528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42763e+04 -1.50350e+04 -1.23396e+05 3.02482e+04 -9.31479e+04 Temperature Pressure (bar) Constr. rmsd 2.96255e+02 -4.97707e+01 1.99880e-04 DD step 86264999 load imb.: force 21.2% Step Time Lambda 86265000 1725300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22360e+03 1.21507e+04 1.61031e+01 5.25196e+01 -8.90211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44312e+04 -1.52700e+04 -1.23279e+05 3.09628e+04 -9.23166e+04 Temperature Pressure (bar) Constr. rmsd 3.03253e+02 1.04659e+02 2.07252e-04 DD step 86269999 load imb.: force 22.5% Step Time Lambda 86270000 1725400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19751e+03 1.16621e+04 2.55016e+01 5.42133e+01 -8.93738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35394e+04 -1.48982e+04 -1.22872e+05 3.05142e+04 -9.23578e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 5.95352e+01 1.91329e-04 DD step 86274999 load imb.: force 22.8% Step Time Lambda 86275000 1725500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99141e+03 1.18254e+04 1.07998e+01 4.74271e+01 -8.95637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41682e+04 -1.50137e+04 -1.23870e+05 3.00364e+04 -9.38340e+04 Temperature Pressure (bar) Constr. rmsd 2.94180e+02 4.46500e+01 1.97631e-04 DD step 86279999 load imb.: force 24.1% Step Time Lambda 86280000 1725600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87970e+03 1.18944e+04 1.60803e+01 6.90959e+01 -8.89161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39961e+04 -1.49991e+04 -1.23052e+05 3.09519e+04 -9.21001e+04 Temperature Pressure (bar) Constr. rmsd 3.03146e+02 -7.37753e+01 1.98884e-04 DD step 86284999 load imb.: force 20.0% Step Time Lambda 86285000 1725700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04566e+03 1.19253e+04 2.33120e+01 6.00831e+01 -8.88206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37373e+04 -1.50053e+04 -1.22509e+05 3.06195e+04 -9.18894e+04 Temperature Pressure (bar) Constr. rmsd 2.99890e+02 -6.52712e+01 1.89853e-04 DD step 86289999 load imb.: force 22.7% Step Time Lambda 86290000 1725800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10289e+03 1.19116e+04 1.15405e+01 4.64024e+01 -8.94562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46059e+04 -1.49969e+04 -1.23987e+05 3.12655e+04 -9.27210e+04 Temperature Pressure (bar) Constr. rmsd 3.06217e+02 8.97486e+01 2.00365e-04 DD step 86294999 load imb.: force 22.2% Step Time Lambda 86295000 1725900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94572e+03 1.17243e+04 9.36031e+00 6.02740e+01 -8.88631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37089e+04 -1.49617e+04 -1.22794e+05 3.05822e+04 -9.22118e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 1.14725e+01 1.94759e-04 DD step 86299999 load imb.: force 22.4% Step Time Lambda 86300000 1726000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04650e+03 1.18628e+04 1.24261e+01 6.19090e+01 -8.92983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35725e+04 -1.50101e+04 -1.22897e+05 3.08146e+04 -9.20826e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -6.59237e+01 2.00643e-04 DD step 86304999 load imb.: force 23.8% Step Time Lambda 86305000 1726100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23063e+03 1.18324e+04 1.43971e+01 5.13652e+01 -8.91126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41261e+04 -1.51039e+04 -1.23214e+05 3.08107e+04 -9.24030e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 2.01765e+01 1.97088e-04 DD step 86309999 load imb.: force 21.7% Step Time Lambda 86310000 1726200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03065e+03 1.16812e+04 1.47782e+01 5.75708e+01 -8.93400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38299e+04 -1.49501e+04 -1.23336e+05 3.07146e+04 -9.26212e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 -5.62690e+01 1.93661e-04 DD step 86314999 load imb.: force 25.9% Step Time Lambda 86315000 1726300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08801e+03 1.18764e+04 1.39837e+01 5.46270e+01 -8.91931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44867e+04 -1.50579e+04 -1.23705e+05 3.07852e+04 -9.29193e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 -6.72043e+00 1.88613e-04 DD step 86319999 load imb.: force 24.8% Step Time Lambda 86320000 1726400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19020e+03 1.19432e+04 9.10572e+00 7.19618e+01 -8.93350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.50280e+04 -1.23140e+05 3.06972e+04 -9.24426e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -9.04828e+00 2.06366e-04 DD step 86324999 load imb.: force 27.4% Step Time Lambda 86325000 1726500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12277e+03 1.20813e+04 8.22077e+00 5.29377e+01 -8.95195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41853e+04 -1.50446e+04 -1.23484e+05 3.06949e+04 -9.27893e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 -2.59098e+01 2.03204e-04 DD step 86329999 load imb.: force 22.8% Step Time Lambda 86330000 1726600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08179e+03 1.19473e+04 2.19219e+01 6.39268e+01 -8.92832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40717e+04 -1.51032e+04 -1.23343e+05 3.11714e+04 -9.21718e+04 Temperature Pressure (bar) Constr. rmsd 3.05296e+02 -6.35136e+00 1.87043e-04 DD step 86334999 load imb.: force 21.1% Step Time Lambda 86335000 1726700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30816e+03 1.17415e+04 1.84775e+01 4.35756e+01 -8.94634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32797e+04 -1.48925e+04 -1.22524e+05 3.07271e+04 -9.17966e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 1.87690e+01 2.00484e-04 DD step 86339999 load imb.: force 21.1% Step Time Lambda 86340000 1726800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15244e+03 1.18605e+04 1.28533e+01 7.21695e+01 -8.93272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37862e+04 -1.51557e+04 -1.23171e+05 3.05389e+04 -9.26323e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 4.25624e+01 2.10797e-04 DD step 86344999 load imb.: force 22.1% Step Time Lambda 86345000 1726900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09533e+03 1.21987e+04 3.03770e+01 7.55139e+01 -8.92655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.51002e+04 -1.23682e+05 3.11236e+04 -9.25581e+04 Temperature Pressure (bar) Constr. rmsd 3.04828e+02 7.68609e+01 1.90524e-04 DD step 86349999 load imb.: force 21.7% Step Time Lambda 86350000 1727000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88695e+03 1.18018e+04 1.55577e+01 6.58420e+01 -8.89128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37121e+04 -1.48911e+04 -1.22746e+05 3.06645e+04 -9.20813e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 1.80884e+02 1.90319e-04 DD step 86354999 load imb.: force 20.1% Step Time Lambda 86355000 1727100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80578e+03 1.20614e+04 6.95048e+00 6.85457e+01 -8.99516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35780e+04 -1.50387e+04 -1.23626e+05 3.05270e+04 -9.30986e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 -8.97142e+01 2.00606e-04 DD step 86359999 load imb.: force 21.7% Step Time Lambda 86360000 1727200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12984e+03 1.19804e+04 1.22749e+01 5.80167e+01 -8.93253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41381e+04 -1.49768e+04 -1.23260e+05 3.06537e+04 -9.26059e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 1.27806e+00 1.91615e-04 DD step 86364999 load imb.: force 21.1% Step Time Lambda 86365000 1727300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98069e+03 1.15994e+04 2.04629e+01 5.24893e+01 -9.02383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33023e+04 -1.48332e+04 -1.23721e+05 3.10295e+04 -9.26912e+04 Temperature Pressure (bar) Constr. rmsd 3.03907e+02 -2.81999e+01 1.90969e-04 DD step 86369999 load imb.: force 21.5% Step Time Lambda 86370000 1727400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06202e+03 1.19288e+04 1.31548e+01 7.49813e+01 -8.89535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37203e+04 -1.50108e+04 -1.22606e+05 3.05258e+04 -9.20797e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 5.28925e+01 1.94221e-04 Writing checkpoint, step 86371495 at Fri Apr 3 13:23:43 2015 DD step 86374999 load imb.: force 18.6% Step Time Lambda 86375000 1727500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94080e+03 1.19297e+04 1.42274e+01 6.89093e+01 -8.99036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36448e+04 -1.50876e+04 -1.23682e+05 3.05853e+04 -9.30970e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 -9.04452e+00 2.00194e-04 DD step 86379999 load imb.: force 23.2% Step Time Lambda 86380000 1727600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94189e+03 1.19824e+04 2.43838e+01 5.53966e+01 -8.89222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38887e+04 -1.51788e+04 -1.22986e+05 3.07904e+04 -9.21953e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -6.00773e+01 1.96488e-04 DD step 86384999 load imb.: force 24.6% Step Time Lambda 86385000 1727700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06603e+03 1.18057e+04 1.67190e+01 5.11949e+01 -8.95089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34368e+04 -1.49429e+04 -1.22949e+05 3.05791e+04 -9.23698e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 -4.23492e+01 1.96487e-04 DD step 86389999 load imb.: force 23.9% Step Time Lambda 86390000 1727800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13069e+03 1.19579e+04 2.12615e+01 5.27295e+01 -8.96798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38514e+04 -1.50160e+04 -1.23384e+05 3.09339e+04 -9.24506e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 1.01257e+02 1.98006e-04 DD step 86394999 load imb.: force 24.0% Step Time Lambda 86395000 1727900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02066e+03 1.18152e+04 1.52416e+01 4.80688e+01 -8.95221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39402e+04 -1.50625e+04 -1.23626e+05 3.05084e+04 -9.31173e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 3.07512e+01 2.00149e-04 DD step 86399999 load imb.: force 25.6% Step Time Lambda 86400000 1728000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96083e+03 1.18944e+04 2.74963e+01 7.21479e+01 -8.93516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42098e+04 -1.49955e+04 -1.23602e+05 3.02597e+04 -9.33423e+04 Temperature Pressure (bar) Constr. rmsd 2.96367e+02 -6.98156e+00 1.94734e-04 DD step 86404999 load imb.: force 22.8% Step Time Lambda 86405000 1728100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00821e+03 1.18091e+04 1.87455e+01 5.03325e+01 -8.93461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30996e+04 -1.48805e+04 -1.22440e+05 3.06067e+04 -9.18330e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 -3.21721e+01 1.86660e-04 DD step 86409999 load imb.: force 22.9% Step Time Lambda 86410000 1728200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96856e+03 1.19634e+04 1.62970e+01 5.23273e+01 -8.94533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39757e+04 -1.50622e+04 -1.23491e+05 3.08400e+04 -9.26507e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 1.87531e+01 1.98567e-04 DD step 86414999 load imb.: force 20.9% Step Time Lambda 86415000 1728300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08197e+03 1.16702e+04 1.85434e+01 4.93282e+01 -8.92662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35557e+04 -1.49790e+04 -1.22981e+05 3.07996e+04 -9.21813e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 1.84497e+01 1.96417e-04 DD step 86419999 load imb.: force 21.8% Step Time Lambda 86420000 1728400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16872e+03 1.19225e+04 2.61104e+01 6.37883e+01 -8.95086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41640e+04 -1.51945e+04 -1.23686e+05 3.01746e+04 -9.35114e+04 Temperature Pressure (bar) Constr. rmsd 2.95534e+02 2.96351e+00 1.88969e-04 DD step 86424999 load imb.: force 21.1% Step Time Lambda 86425000 1728500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97360e+03 1.19302e+04 3.35082e+01 3.58337e+01 -8.96014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36640e+04 -1.50009e+04 -1.23293e+05 3.02834e+04 -9.30098e+04 Temperature Pressure (bar) Constr. rmsd 2.96599e+02 -1.19150e+00 2.05399e-04 DD step 86429999 load imb.: force 24.4% Step Time Lambda 86430000 1728600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99811e+03 1.19298e+04 1.81979e+01 7.59949e+01 -8.87289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.50118e+04 -1.22975e+05 3.08188e+04 -9.21561e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 3.48059e+01 1.94469e-04 DD step 86434999 load imb.: force 22.5% Step Time Lambda 86435000 1728700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00549e+03 1.18660e+04 1.32289e+01 5.81354e+01 -8.88698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37530e+04 -1.49697e+04 -1.22650e+05 3.08258e+04 -9.18239e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 -1.53786e+01 1.98446e-04 DD step 86439999 load imb.: force 22.3% Step Time Lambda 86440000 1728800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96813e+03 1.21313e+04 2.00597e+01 5.61180e+01 -8.96554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42271e+04 -1.50132e+04 -1.23720e+05 3.06575e+04 -9.30627e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 1.16284e+01 2.05927e-04 DD step 86444999 load imb.: force 27.4% Step Time Lambda 86445000 1728900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13311e+03 1.16245e+04 2.31239e+01 5.62602e+01 -8.94160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33507e+04 -1.47511e+04 -1.22681e+05 3.03682e+04 -9.23126e+04 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 -1.95481e+01 1.89255e-04 DD step 86449999 load imb.: force 22.2% Step Time Lambda 86450000 1729000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07212e+03 1.17989e+04 1.27973e+01 6.59891e+01 -8.90300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39346e+04 -1.50437e+04 -1.23058e+05 3.08160e+04 -9.22424e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 4.38936e+01 1.98094e-04 DD step 86454999 load imb.: force 19.7% Step Time Lambda 86455000 1729100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14010e+03 1.18164e+04 1.34316e+01 5.53501e+01 -8.95412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38883e+04 -1.50186e+04 -1.23423e+05 3.04087e+04 -9.30141e+04 Temperature Pressure (bar) Constr. rmsd 2.97826e+02 -2.14889e+01 1.94732e-04 DD step 86459999 load imb.: force 22.6% Step Time Lambda 86460000 1729200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03202e+03 1.20086e+04 1.84178e+01 7.53836e+01 -8.97601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40656e+04 -1.51111e+04 -1.23803e+05 3.06606e+04 -9.31420e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 1.75615e+01 1.97025e-04 DD step 86464999 load imb.: force 25.4% Step Time Lambda 86465000 1729300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96330e+03 1.18210e+04 2.09725e+01 6.47892e+01 -8.96048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38157e+04 -1.48282e+04 -1.23379e+05 3.05573e+04 -9.28214e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 -7.82718e+01 2.03667e-04 DD step 86469999 load imb.: force 20.9% Step Time Lambda 86470000 1729400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01454e+03 1.20551e+04 1.67487e+01 8.05196e+01 -8.97271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40891e+04 -1.50199e+04 -1.23669e+05 3.07266e+04 -9.29427e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 -4.33727e+01 2.06839e-04 DD step 86474999 load imb.: force 24.0% Step Time Lambda 86475000 1729500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12401e+03 1.19480e+04 2.36687e+01 5.63264e+01 -8.95918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39449e+04 -1.49541e+04 -1.23339e+05 3.06584e+04 -9.26804e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 -2.46162e+01 2.09408e-04 DD step 86479999 load imb.: force 20.6% Step Time Lambda 86480000 1729600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06687e+03 1.18269e+04 1.22262e+01 6.47602e+01 -8.91712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37805e+04 -1.51400e+04 -1.23121e+05 3.07839e+04 -9.23370e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 5.34114e+01 1.91547e-04 DD step 86484999 load imb.: force 24.0% Step Time Lambda 86485000 1729700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86933e+03 1.17959e+04 1.76182e+01 7.96584e+01 -8.97634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37493e+04 -1.48547e+04 -1.23605e+05 3.09289e+04 -9.26761e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 1.49544e+01 1.96163e-04 DD step 86489999 load imb.: force 22.0% Step Time Lambda 86490000 1729800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95828e+03 1.18392e+04 9.86836e+00 5.35081e+01 -8.96262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37499e+04 -1.49514e+04 -1.23467e+05 3.03806e+04 -9.30860e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 -4.30304e+01 1.95298e-04 DD step 86494999 load imb.: force 23.3% Step Time Lambda 86495000 1729900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07036e+03 1.19547e+04 1.87228e+01 5.14818e+01 -8.98274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34383e+04 -1.50435e+04 -1.23214e+05 3.01702e+04 -9.30438e+04 Temperature Pressure (bar) Constr. rmsd 2.95490e+02 -5.64929e+01 1.99783e-04 DD step 86499999 load imb.: force 23.5% Step Time Lambda 86500000 1730000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97785e+03 1.18284e+04 7.54969e+00 4.28765e+01 -8.93733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31457e+04 -1.49818e+04 -1.22644e+05 3.08168e+04 -9.18273e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 -2.81577e+01 2.03603e-04 DD step 86504999 load imb.: force 23.9% Step Time Lambda 86505000 1730100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87530e+03 1.18033e+04 2.43773e+01 7.18980e+01 -8.94365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34797e+04 -1.48903e+04 -1.23032e+05 3.07241e+04 -9.23076e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 9.97264e+00 1.93932e-04 DD step 86509999 load imb.: force 21.4% Step Time Lambda 86510000 1730200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18468e+03 1.20120e+04 1.64207e+01 4.01951e+01 -8.95461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38064e+04 -1.50805e+04 -1.23180e+05 3.09213e+04 -9.22584e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 1.76403e+01 2.00450e-04 DD step 86514999 load imb.: force 21.7% Step Time Lambda 86515000 1730300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18057e+03 1.17665e+04 1.89359e+01 4.95709e+01 -8.95051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41984e+04 -1.51040e+04 -1.23792e+05 3.03586e+04 -9.34332e+04 Temperature Pressure (bar) Constr. rmsd 2.97336e+02 4.95654e+01 1.97199e-04 DD step 86519999 load imb.: force 22.2% Step Time Lambda 86520000 1730400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83866e+03 1.18457e+04 2.00447e+01 6.48562e+01 -8.91811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38543e+04 -1.49761e+04 -1.23242e+05 3.07390e+04 -9.25032e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 4.21236e+00 1.87084e-04 DD step 86524999 load imb.: force 24.0% Step Time Lambda 86525000 1730500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98733e+03 1.20122e+04 2.28507e+01 6.11629e+01 -8.91733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41877e+04 -1.49892e+04 -1.23267e+05 3.01812e+04 -9.30855e+04 Temperature Pressure (bar) Constr. rmsd 2.95598e+02 1.18170e+02 1.90780e-04 DD step 86529999 load imb.: force 20.1% Step Time Lambda 86530000 1730600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98653e+03 1.20427e+04 2.18428e+01 5.69226e+01 -8.90358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39390e+04 -1.49982e+04 -1.22865e+05 3.07844e+04 -9.20805e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 -1.01253e+02 1.93960e-04 DD step 86534999 load imb.: force 22.4% Step Time Lambda 86535000 1730700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08519e+03 1.21373e+04 9.64049e+00 5.21771e+01 -8.91781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43162e+04 -1.51508e+04 -1.23361e+05 3.07002e+04 -9.26606e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -4.67507e+01 2.00841e-04 DD step 86539999 load imb.: force 21.6% Step Time Lambda 86540000 1730800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18449e+03 1.17706e+04 2.32078e+01 5.25833e+01 -8.91292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40736e+04 -1.49271e+04 -1.23099e+05 3.08819e+04 -9.22172e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 5.79316e+00 1.95208e-04 DD step 86544999 load imb.: force 23.3% Step Time Lambda 86545000 1730900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15304e+03 1.19110e+04 1.56731e+01 6.83936e+01 -8.93085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36639e+04 -1.51095e+04 -1.22934e+05 3.08625e+04 -9.20713e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -1.40946e+01 2.06425e-04 DD step 86549999 load imb.: force 23.4% Step Time Lambda 86550000 1731000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85744e+03 1.17953e+04 1.82469e+01 5.69973e+01 -8.94708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40392e+04 -1.49982e+04 -1.23780e+05 3.07536e+04 -9.30265e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 -2.36140e+01 2.06097e-04 DD step 86554999 load imb.: force 21.1% Step Time Lambda 86555000 1731100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96676e+03 1.19318e+04 1.61406e+01 5.66175e+01 -8.88487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43532e+04 -1.50255e+04 -1.23256e+05 3.05615e+04 -9.26946e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 1.40507e+02 2.00695e-04 DD step 86559999 load imb.: force 24.8% Step Time Lambda 86560000 1731200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02008e+03 1.20733e+04 1.74932e+01 7.09295e+01 -8.90743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45867e+04 -1.50757e+04 -1.23555e+05 3.10143e+04 -9.25406e+04 Temperature Pressure (bar) Constr. rmsd 3.03757e+02 -5.06295e+01 1.96024e-04 DD step 86564999 load imb.: force 22.8% Step Time Lambda 86565000 1731300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94747e+03 1.18586e+04 1.29870e+01 5.49657e+01 -8.91836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37347e+04 -1.49826e+04 -1.23027e+05 3.04329e+04 -9.25940e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 -9.91775e+01 1.97748e-04 DD step 86569999 load imb.: force 20.4% Step Time Lambda 86570000 1731400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29179e+03 1.17905e+04 1.35680e+01 8.44947e+01 -8.92703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40182e+04 -1.51165e+04 -1.23225e+05 3.05295e+04 -9.26951e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 2.12341e+01 1.90945e-04 DD step 86574999 load imb.: force 22.5% Step Time Lambda 86575000 1731500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14018e+03 1.17081e+04 1.07843e+01 5.02643e+01 -8.90195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34598e+04 -1.49687e+04 -1.22539e+05 3.08243e+04 -9.17144e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 -2.38643e+01 1.96695e-04 DD step 86579999 load imb.: force 22.6% Step Time Lambda 86580000 1731600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14191e+03 1.19224e+04 1.06917e+01 5.57894e+01 -8.90586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39722e+04 -1.49622e+04 -1.22862e+05 3.06824e+04 -9.21799e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 4.71333e+01 2.04563e-04 DD step 86584999 load imb.: force 22.2% Step Time Lambda 86585000 1731700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09263e+03 1.18563e+04 1.05878e+01 4.97053e+01 -8.97286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36161e+04 -1.49866e+04 -1.23322e+05 3.04379e+04 -9.28841e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 1.30619e+01 1.89756e-04 DD step 86589999 load imb.: force 21.3% Step Time Lambda 86590000 1731800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21621e+03 1.16986e+04 2.20081e+01 6.19375e+01 -8.92429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36436e+04 -1.50084e+04 -1.22896e+05 3.06762e+04 -9.22198e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 2.70557e+01 2.00031e-04 DD step 86594999 load imb.: force 22.5% Step Time Lambda 86595000 1731900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10825e+03 1.18019e+04 1.71885e+01 5.69698e+01 -8.92326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36543e+04 -1.51239e+04 -1.23027e+05 3.08812e+04 -9.21454e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -4.29227e+01 1.85241e-04 DD step 86599999 load imb.: force 26.5% Step Time Lambda 86600000 1732000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08824e+03 1.16560e+04 3.98586e+01 6.71229e+01 -8.92140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36233e+04 -1.50465e+04 -1.23033e+05 3.05734e+04 -9.24592e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 -3.28118e+00 1.95381e-04 DD step 86604999 load imb.: force 24.0% Step Time Lambda 86605000 1732100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06771e+03 1.20256e+04 1.74056e+01 4.46339e+01 -8.94028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37493e+04 -1.52376e+04 -1.23234e+05 3.08001e+04 -9.24343e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -1.71479e+01 2.05846e-04 DD step 86609999 load imb.: force 23.4% Step Time Lambda 86610000 1732200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05339e+03 1.19051e+04 1.06815e+01 5.74571e+01 -8.90760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35883e+04 -1.49150e+04 -1.22553e+05 3.03819e+04 -9.21707e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 -6.47785e+01 1.90028e-04 DD step 86614999 load imb.: force 20.8% Step Time Lambda 86615000 1732300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14842e+03 1.19762e+04 1.84683e+01 4.85782e+01 -8.89673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43501e+04 -1.51058e+04 -1.23232e+05 3.06442e+04 -9.25873e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 6.79869e+01 1.92157e-04 DD step 86619999 load imb.: force 21.7% Step Time Lambda 86620000 1732400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13064e+03 1.19267e+04 1.92950e+01 5.64936e+01 -8.94042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34930e+04 -1.50584e+04 -1.22822e+05 3.06015e+04 -9.22210e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 -1.26186e+01 1.98806e-04 DD step 86624999 load imb.: force 24.3% Step Time Lambda 86625000 1732500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91690e+03 1.17795e+04 1.16376e+01 6.10188e+01 -8.92641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38417e+04 -1.48764e+04 -1.23213e+05 3.04307e+04 -9.27824e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 2.95808e+01 1.94635e-04 DD step 86629999 load imb.: force 20.9% Step Time Lambda 86630000 1732600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01850e+03 1.18770e+04 1.74899e+01 5.69983e+01 -8.94441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36741e+04 -1.49683e+04 -1.23117e+05 3.08917e+04 -9.22248e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 7.07478e+00 1.92868e-04 DD step 86634999 load imb.: force 24.6% Step Time Lambda 86635000 1732700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96644e+03 1.18650e+04 2.78187e+01 5.72053e+01 -8.88242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40580e+04 -1.50017e+04 -1.22967e+05 3.04538e+04 -9.25136e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 2.01728e+01 1.89254e-04 DD step 86639999 load imb.: force 21.7% Step Time Lambda 86640000 1732800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19900e+03 1.19670e+04 1.82223e+01 6.07456e+01 -8.93879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39391e+04 -1.51515e+04 -1.23234e+05 3.07848e+04 -9.24488e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 3.98650e+01 2.00444e-04 DD step 86644999 load imb.: force 24.9% Step Time Lambda 86645000 1732900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20031e+03 1.19186e+04 1.11466e+01 5.62246e+01 -8.94167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.52729e+04 -1.24224e+05 3.09217e+04 -9.33027e+04 Temperature Pressure (bar) Constr. rmsd 3.02851e+02 -8.43091e+00 2.08577e-04 DD step 86649999 load imb.: force 21.6% Step Time Lambda 86650000 1733000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09120e+03 1.19081e+04 1.82247e+01 8.56712e+01 -8.90942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35386e+04 -1.50707e+04 -1.22600e+05 3.02725e+04 -9.23280e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 -8.35960e+01 1.92544e-04 DD step 86654999 load imb.: force 22.5% Step Time Lambda 86655000 1733100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91446e+03 1.18690e+04 1.81529e+01 6.42743e+01 -8.86979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41155e+04 -1.50955e+04 -1.23043e+05 3.10544e+04 -9.19886e+04 Temperature Pressure (bar) Constr. rmsd 3.04150e+02 -1.75802e+01 2.00297e-04 DD step 86659999 load imb.: force 22.9% Step Time Lambda 86660000 1733200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15056e+03 1.19111e+04 2.20557e+01 5.33355e+01 -8.93645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.50613e+04 -1.23369e+05 3.03817e+04 -9.29871e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 -1.21720e+01 1.93688e-04 DD step 86664999 load imb.: force 23.4% Step Time Lambda 86665000 1733300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.18173e+04 3.10903e+01 5.51489e+01 -8.92315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38902e+04 -1.50685e+04 -1.23302e+05 3.04532e+04 -9.28489e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 -1.29032e+01 2.07161e-04 DD step 86669999 load imb.: force 24.0% Step Time Lambda 86670000 1733400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99763e+03 1.18236e+04 1.19980e+01 6.00847e+01 -8.95215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33494e+04 -1.50066e+04 -1.22984e+05 3.05663e+04 -9.24178e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 -1.25289e+02 1.89780e-04 DD step 86674999 load imb.: force 20.9% Step Time Lambda 86675000 1733500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19838e+03 1.19344e+04 3.40902e+01 4.29127e+01 -8.88217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41084e+04 -1.50199e+04 -1.22740e+05 3.06745e+04 -9.20658e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 1.95497e+01 2.13072e-04 DD step 86679999 load imb.: force 23.8% Step Time Lambda 86680000 1733600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02698e+03 1.20043e+04 1.17142e+01 6.17468e+01 -8.95387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40414e+04 -1.49816e+04 -1.23457e+05 3.07718e+04 -9.26853e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -1.11462e+01 2.00877e-04 DD step 86684999 load imb.: force 19.3% Step Time Lambda 86685000 1733700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18163e+03 1.21316e+04 2.40027e+01 6.11615e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42140e+04 -1.49691e+04 -1.23160e+05 3.10539e+04 -9.21057e+04 Temperature Pressure (bar) Constr. rmsd 3.04145e+02 2.15875e+01 2.00021e-04 DD step 86689999 load imb.: force 23.6% Step Time Lambda 86690000 1733800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00047e+03 1.18009e+04 3.11640e+01 6.83727e+01 -8.89464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39070e+04 -1.50690e+04 -1.23021e+05 3.07884e+04 -9.22330e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 8.01709e+00 1.87901e-04 DD step 86694999 load imb.: force 21.4% Step Time Lambda 86695000 1733900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10601e+03 1.18481e+04 3.08593e+01 7.35235e+01 -8.95923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37715e+04 -1.50901e+04 -1.23395e+05 3.03256e+04 -9.30697e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 -1.39595e+02 1.91387e-04 DD step 86699999 load imb.: force 22.6% Step Time Lambda 86700000 1734000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05145e+03 1.15622e+04 2.68681e+01 6.69443e+01 -8.93187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30775e+04 -1.47343e+04 -1.22423e+05 3.11061e+04 -9.13169e+04 Temperature Pressure (bar) Constr. rmsd 3.04657e+02 -2.18006e+01 2.06286e-04 DD step 86704999 load imb.: force 21.4% Step Time Lambda 86705000 1734100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03198e+03 1.19689e+04 1.40881e+01 4.28342e+01 -8.95452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43433e+04 -1.50524e+04 -1.23883e+05 2.99226e+04 -9.39605e+04 Temperature Pressure (bar) Constr. rmsd 2.93065e+02 -2.52912e+01 1.96825e-04 DD step 86709999 load imb.: force 22.0% Step Time Lambda 86710000 1734200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98737e+03 1.17293e+04 1.48617e+01 3.63403e+01 -8.92805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38903e+04 -1.49255e+04 -1.23328e+05 3.06655e+04 -9.26628e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 -1.95887e+01 1.96789e-04 DD step 86714999 load imb.: force 20.8% Step Time Lambda 86715000 1734300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08862e+03 1.20220e+04 1.79500e+01 6.57240e+01 -8.95880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34671e+04 -1.51231e+04 -1.22984e+05 3.06528e+04 -9.23311e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -1.05480e+02 1.95172e-04 DD step 86719999 load imb.: force 21.5% Step Time Lambda 86720000 1734400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15630e+03 1.18501e+04 1.62092e+01 4.57063e+01 -8.95565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38557e+04 -1.49920e+04 -1.23336e+05 3.05220e+04 -9.28138e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 1.04404e+01 2.05707e-04 DD step 86724999 load imb.: force 24.5% Step Time Lambda 86725000 1734500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11899e+03 1.19051e+04 3.36925e+01 4.55292e+01 -8.90704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42071e+04 -1.49666e+04 -1.23141e+05 3.05631e+04 -9.25777e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 4.57735e+01 2.10215e-04 DD step 86729999 load imb.: force 24.0% Step Time Lambda 86730000 1734600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01543e+03 1.19412e+04 2.47759e+01 7.74171e+01 -8.95393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42542e+04 -1.50187e+04 -1.23753e+05 3.07587e+04 -9.29946e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 2.73477e+01 1.91857e-04 DD step 86734999 load imb.: force 21.8% Step Time Lambda 86735000 1734700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97279e+03 1.18430e+04 2.32892e+01 5.75469e+01 -8.90304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47402e+04 -1.49864e+04 -1.23860e+05 3.06290e+04 -9.32314e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 6.11543e+01 2.02789e-04 DD step 86739999 load imb.: force 25.0% Step Time Lambda 86740000 1734800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04769e+03 1.16631e+04 2.13971e+01 5.50069e+01 -8.95195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37323e+04 -1.50107e+04 -1.23475e+05 3.04271e+04 -9.30482e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 5.31317e+00 1.94673e-04 DD step 86744999 load imb.: force 24.9% Step Time Lambda 86745000 1734900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07908e+03 1.19580e+04 1.22282e+01 4.43322e+01 -8.89710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36900e+04 -1.49879e+04 -1.22555e+05 3.09098e+04 -9.16454e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 5.86643e+01 1.94539e-04 DD step 86749999 load imb.: force 22.8% Step Time Lambda 86750000 1735000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05202e+03 1.17573e+04 1.95756e+01 5.55092e+01 -8.92105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37382e+04 -1.48223e+04 -1.22887e+05 3.09234e+04 -9.19632e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 1.00740e+02 2.01726e-04 DD step 86754999 load imb.: force 21.4% Step Time Lambda 86755000 1735100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95674e+03 1.21603e+04 2.40272e+01 4.97492e+01 -8.91938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43278e+04 -1.51298e+04 -1.23461e+05 3.09142e+04 -9.25463e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 1.14242e+01 1.92175e-04 DD step 86759999 load imb.: force 20.8% Step Time Lambda 86760000 1735200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29737e+03 1.20964e+04 1.56057e+01 5.35164e+01 -8.85855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41996e+04 -1.49992e+04 -1.22321e+05 3.10084e+04 -9.13130e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 -5.30764e+01 2.02248e-04 DD step 86764999 load imb.: force 24.4% Step Time Lambda 86765000 1735300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17625e+03 1.20620e+04 1.79843e+01 5.03541e+01 -8.90204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38600e+04 -1.51081e+04 -1.22682e+05 3.04797e+04 -9.22022e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 3.12609e+01 1.99503e-04 DD step 86769999 load imb.: force 20.0% Step Time Lambda 86770000 1735400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17519e+03 1.18756e+04 1.61785e+01 6.15180e+01 -8.88260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38241e+04 -1.50785e+04 -1.22600e+05 3.05250e+04 -9.20752e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 5.71718e+01 1.91401e-04 DD step 86774999 load imb.: force 24.4% Step Time Lambda 86775000 1735500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07583e+03 1.21287e+04 2.42396e+01 6.24622e+01 -8.98717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37355e+04 -1.51555e+04 -1.23471e+05 3.07623e+04 -9.27092e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 -4.44315e+01 2.02554e-04 DD step 86779999 load imb.: force 20.9% Step Time Lambda 86780000 1735600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93924e+03 1.17772e+04 3.28776e+01 4.58785e+01 -8.88647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39024e+04 -1.49377e+04 -1.22910e+05 3.08561e+04 -9.20535e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 -5.69639e+00 1.92203e-04 DD step 86784999 load imb.: force 25.0% Step Time Lambda 86785000 1735700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88065e+03 1.21081e+04 3.17688e+01 6.03605e+01 -8.92299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43114e+04 -1.51046e+04 -1.23565e+05 3.06914e+04 -9.28736e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 6.41312e+01 2.04919e-04 DD step 86789999 load imb.: force 22.7% Step Time Lambda 86790000 1735800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90120e+03 1.21444e+04 4.08219e+01 6.06814e+01 -8.90835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42514e+04 -1.50798e+04 -1.23268e+05 3.09296e+04 -9.23381e+04 Temperature Pressure (bar) Constr. rmsd 3.02928e+02 1.63464e+01 1.95075e-04 DD step 86794999 load imb.: force 24.0% Step Time Lambda 86795000 1735900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19346e+03 1.18590e+04 1.49867e+01 6.76513e+01 -8.95705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35196e+04 -1.49927e+04 -1.22948e+05 3.01927e+04 -9.27551e+04 Temperature Pressure (bar) Constr. rmsd 2.95710e+02 -4.54051e+01 1.91800e-04 DD step 86799999 load imb.: force 22.7% Step Time Lambda 86800000 1736000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04121e+03 1.18201e+04 1.88213e+01 7.44165e+01 -8.91340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38378e+04 -1.50647e+04 -1.23082e+05 3.06627e+04 -9.24193e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 -6.24909e+01 1.97647e-04 DD step 86804999 load imb.: force 21.4% Step Time Lambda 86805000 1736100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84815e+03 1.20647e+04 2.17633e+01 5.21899e+01 -8.88775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41655e+04 -1.50621e+04 -1.23118e+05 3.09583e+04 -9.21599e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 6.32241e+01 1.96709e-04 DD step 86809999 load imb.: force 22.8% Step Time Lambda 86810000 1736200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06144e+03 1.17925e+04 2.31535e+01 4.68983e+01 -8.92284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37539e+04 -1.49403e+04 -1.22999e+05 3.09964e+04 -9.20023e+04 Temperature Pressure (bar) Constr. rmsd 3.03582e+02 1.14109e+02 1.91289e-04 DD step 86814999 load imb.: force 22.8% Step Time Lambda 86815000 1736300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05728e+03 1.17827e+04 1.20077e+01 7.05213e+01 -8.92158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.49349e+04 -1.23279e+05 3.07048e+04 -9.25738e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 1.39609e+02 2.05831e-04 DD step 86819999 load imb.: force 20.6% Step Time Lambda 86820000 1736400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00064e+03 1.18235e+04 1.16560e+01 7.24612e+01 -8.84909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35229e+04 -1.50497e+04 -1.22155e+05 3.05288e+04 -9.16264e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 -8.95286e+01 1.97397e-04 DD step 86824999 load imb.: force 24.5% Step Time Lambda 86825000 1736500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03885e+03 1.18394e+04 1.79274e+01 7.69179e+01 -8.92409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43457e+04 -1.51096e+04 -1.23723e+05 3.07759e+04 -9.29472e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 6.81381e+01 2.12088e-04 Writing checkpoint, step 86829200 at Fri Apr 3 13:38:43 2015 DD step 86829999 load imb.: force 21.2% Step Time Lambda 86830000 1736600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99601e+03 1.19773e+04 1.95281e+01 4.55415e+01 -8.90734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39594e+04 -1.49859e+04 -1.22980e+05 3.03608e+04 -9.26195e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -4.94690e+01 1.95614e-04 DD step 86834999 load imb.: force 23.0% Step Time Lambda 86835000 1736700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98251e+03 1.19887e+04 1.38799e+01 6.08959e+01 -8.91432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43606e+04 -1.50152e+04 -1.23473e+05 3.03391e+04 -9.31340e+04 Temperature Pressure (bar) Constr. rmsd 2.97145e+02 1.53699e+01 1.94353e-04 DD step 86839999 load imb.: force 23.2% Step Time Lambda 86840000 1736800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21339e+03 1.18372e+04 1.05911e+01 6.99909e+01 -8.91950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37807e+04 -1.51159e+04 -1.22960e+05 3.05236e+04 -9.24368e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 7.54660e+01 1.97668e-04 DD step 86844999 load imb.: force 27.0% Step Time Lambda 86845000 1736900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01640e+03 1.19564e+04 8.10071e+00 5.35743e+01 -8.89398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40099e+04 -1.50092e+04 -1.22924e+05 3.04821e+04 -9.24423e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -6.45133e+01 2.01607e-04 DD step 86849999 load imb.: force 22.7% Step Time Lambda 86850000 1737000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11232e+03 1.19485e+04 2.10576e+01 5.45802e+01 -8.96467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35326e+04 -1.50683e+04 -1.23111e+05 3.11714e+04 -9.19397e+04 Temperature Pressure (bar) Constr. rmsd 3.05296e+02 6.20114e+01 2.00195e-04 DD step 86854999 load imb.: force 21.3% Step Time Lambda 86855000 1737100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09854e+03 1.20251e+04 1.45954e+01 6.02852e+01 -8.88288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47902e+04 -1.51792e+04 -1.23600e+05 3.08684e+04 -9.27313e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 1.67075e+01 1.99418e-04 DD step 86859999 load imb.: force 22.4% Step Time Lambda 86860000 1737200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09399e+03 1.18793e+04 2.56480e+01 5.36539e+01 -8.89559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38163e+04 -1.50721e+04 -1.22792e+05 3.03290e+04 -9.24627e+04 Temperature Pressure (bar) Constr. rmsd 2.97045e+02 7.23141e+01 1.81564e-04 DD step 86864999 load imb.: force 22.2% Step Time Lambda 86865000 1737300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07841e+03 1.18927e+04 1.65847e+01 6.42489e+01 -8.92613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35020e+04 -1.49314e+04 -1.22643e+05 3.14200e+04 -9.12227e+04 Temperature Pressure (bar) Constr. rmsd 3.07731e+02 -6.32166e+00 2.01090e-04 DD step 86869999 load imb.: force 21.9% Step Time Lambda 86870000 1737400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06758e+03 1.19809e+04 1.50314e+01 6.59547e+01 -8.89305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42042e+04 -1.49902e+04 -1.22995e+05 3.06392e+04 -9.23562e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 1.79740e+01 2.06020e-04 DD step 86874999 load imb.: force 22.6% Step Time Lambda 86875000 1737500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07800e+03 1.21518e+04 1.28071e+01 5.13857e+01 -8.93475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46659e+04 -1.51529e+04 -1.23872e+05 3.08926e+04 -9.29798e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 6.67724e+01 2.01753e-04 DD step 86879999 load imb.: force 20.5% Step Time Lambda 86880000 1737600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19840e+03 1.19623e+04 1.04356e+01 8.31943e+01 -8.93044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40434e+04 -1.51014e+04 -1.23195e+05 3.05273e+04 -9.26675e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 3.54727e+00 2.03260e-04 DD step 86884999 load imb.: force 22.7% Step Time Lambda 86885000 1737700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92951e+03 1.21006e+04 2.41703e+01 5.14955e+01 -8.93522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38445e+04 -1.49676e+04 -1.23059e+05 3.07802e+04 -9.22784e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 3.31257e+01 1.87791e-04 DD step 86889999 load imb.: force 24.1% Step Time Lambda 86890000 1737800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30978e+03 1.19417e+04 1.14449e+01 6.84324e+01 -8.93780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39160e+04 -1.51280e+04 -1.23091e+05 3.03436e+04 -9.27472e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 -3.02034e+01 1.92167e-04 DD step 86894999 load imb.: force 21.1% Step Time Lambda 86895000 1737900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03257e+03 1.20190e+04 1.30174e+01 5.80621e+01 -8.88775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46364e+04 -1.50917e+04 -1.23483e+05 3.05617e+04 -9.29213e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 1.09641e+02 2.08470e-04 DD step 86899999 load imb.: force 25.0% Step Time Lambda 86900000 1738000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97809e+03 1.18177e+04 9.02604e+00 5.18747e+01 -8.89670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41459e+04 -1.49792e+04 -1.23235e+05 3.09152e+04 -9.23202e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 8.07194e+01 1.88674e-04 DD step 86904999 load imb.: force 21.8% Step Time Lambda 86905000 1738100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01164e+03 1.19046e+04 6.85151e+00 6.13586e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34825e+04 -1.49432e+04 -1.22546e+05 3.04555e+04 -9.20900e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -8.41825e+01 1.86870e-04 DD step 86909999 load imb.: force 21.4% Step Time Lambda 86910000 1738200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90769e+03 1.18528e+04 2.26842e+01 5.17182e+01 -8.92243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41059e+04 -1.49946e+04 -1.23490e+05 3.04151e+04 -9.30747e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 7.07009e+01 1.91664e-04 DD step 86914999 load imb.: force 19.6% Step Time Lambda 86915000 1738300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89910e+03 1.18038e+04 2.50536e+01 4.29455e+01 -8.91078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36502e+04 -1.49431e+04 -1.22930e+05 3.05732e+04 -9.23570e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 2.17833e+01 1.91726e-04 DD step 86919999 load imb.: force 23.6% Step Time Lambda 86920000 1738400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18963e+03 1.20243e+04 2.02415e+01 6.75054e+01 -8.92678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36140e+04 -1.50351e+04 -1.22615e+05 3.06072e+04 -9.20080e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -1.33278e+02 1.90977e-04 DD step 86924999 load imb.: force 19.4% Step Time Lambda 86925000 1738500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93074e+03 1.17876e+04 1.52492e+01 5.61216e+01 -8.93678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37625e+04 -1.48816e+04 -1.23222e+05 3.06108e+04 -9.26114e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 1.06338e+02 1.95339e-04 DD step 86929999 load imb.: force 21.2% Step Time Lambda 86930000 1738600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87277e+03 1.19220e+04 2.08396e+01 4.60943e+01 -8.89933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34433e+04 -1.48742e+04 -1.22449e+05 3.06851e+04 -9.17640e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -1.30919e+02 1.97246e-04 DD step 86934999 load imb.: force 22.5% Step Time Lambda 86935000 1738700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22140e+03 1.20851e+04 1.41234e+01 5.93155e+01 -8.92689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45877e+04 -1.51967e+04 -1.23673e+05 3.04146e+04 -9.32588e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 4.39411e+01 2.06870e-04 DD step 86939999 load imb.: force 23.5% Step Time Lambda 86940000 1738800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94338e+03 1.20800e+04 1.13994e+01 7.87177e+01 -8.93263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42080e+04 -1.50619e+04 -1.23483e+05 3.08386e+04 -9.26441e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 7.75115e+01 2.05314e-04 DD step 86944999 load imb.: force 20.5% Step Time Lambda 86945000 1738900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05043e+03 1.17864e+04 2.34571e+01 6.04590e+01 -8.94160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36356e+04 -1.50194e+04 -1.23150e+05 3.04692e+04 -9.26810e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 -8.59062e+00 1.94390e-04 DD step 86949999 load imb.: force 21.6% Step Time Lambda 86950000 1739000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06349e+03 1.19408e+04 1.43223e+01 6.24329e+01 -8.86995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37301e+04 -1.49161e+04 -1.22265e+05 3.07498e+04 -9.15149e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 1.05865e+01 2.04021e-04 DD step 86954999 load imb.: force 21.3% Step Time Lambda 86955000 1739100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96751e+03 1.18929e+04 7.27438e+00 6.34958e+01 -8.94431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38278e+04 -1.49491e+04 -1.23289e+05 3.06597e+04 -9.26292e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 6.26391e+01 1.92499e-04 DD step 86959999 load imb.: force 21.1% Step Time Lambda 86960000 1739200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13741e+03 1.19409e+04 1.45182e+01 6.49143e+01 -8.97651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47377e+04 -1.51645e+04 -1.24510e+05 3.08824e+04 -9.36271e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 2.87949e+01 1.82652e-04 DD step 86964999 load imb.: force 22.9% Step Time Lambda 86965000 1739300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04767e+03 1.17950e+04 1.60815e+01 5.13212e+01 -8.91769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38802e+04 -1.49809e+04 -1.23128e+05 3.10180e+04 -9.21101e+04 Temperature Pressure (bar) Constr. rmsd 3.03793e+02 -3.74919e+01 1.99309e-04 DD step 86969999 load imb.: force 20.4% Step Time Lambda 86970000 1739400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97987e+03 1.19166e+04 8.17663e+00 6.97014e+01 -8.89822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43604e+04 -1.50477e+04 -1.23416e+05 3.07218e+04 -9.26942e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 4.16868e+01 2.04626e-04 DD step 86974999 load imb.: force 19.1% Step Time Lambda 86975000 1739500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17397e+03 1.19852e+04 1.19421e+01 5.85551e+01 -8.89640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43081e+04 -1.52239e+04 -1.23266e+05 3.10708e+04 -9.21956e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 9.48716e+01 1.93224e-04 DD step 86979999 load imb.: force 22.5% Step Time Lambda 86980000 1739600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14443e+03 1.20053e+04 1.72735e+01 7.75524e+01 -8.86819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.50917e+04 -1.22793e+05 3.06207e+04 -9.21723e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 1.04076e+02 2.05761e-04 DD step 86984999 load imb.: force 22.0% Step Time Lambda 86985000 1739700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89149e+03 1.20574e+04 1.73177e+01 5.92957e+01 -8.94544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44350e+04 -1.49817e+04 -1.23846e+05 3.09438e+04 -9.29018e+04 Temperature Pressure (bar) Constr. rmsd 3.03067e+02 9.31483e+01 2.09646e-04 DD step 86989999 load imb.: force 22.5% Step Time Lambda 86990000 1739800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04490e+03 1.20074e+04 1.12962e+01 7.04844e+01 -8.89954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38248e+04 -1.50523e+04 -1.22738e+05 3.08156e+04 -9.19228e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 -3.09389e+01 1.93684e-04 DD step 86994999 load imb.: force 21.9% Step Time Lambda 86995000 1739900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13205e+03 1.18529e+04 1.87189e+01 8.05041e+01 -8.88127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40573e+04 -1.50143e+04 -1.22800e+05 3.03083e+04 -9.24919e+04 Temperature Pressure (bar) Constr. rmsd 2.96842e+02 1.05201e+02 1.94246e-04 DD step 86999999 load imb.: force 18.0% Step Time Lambda 87000000 1740000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19932e+03 1.18147e+04 1.69929e+01 5.34717e+01 -8.91180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38854e+04 -1.49347e+04 -1.22853e+05 3.04154e+04 -9.24381e+04 Temperature Pressure (bar) Constr. rmsd 2.97891e+02 1.28362e+01 1.74253e-04 DD step 87004999 load imb.: force 24.4% Step Time Lambda 87005000 1740100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02003e+03 1.20108e+04 2.04274e+01 5.15363e+01 -8.93291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39415e+04 -1.49844e+04 -1.23152e+05 3.04297e+04 -9.27225e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -5.29523e+01 1.84999e-04 DD step 87009999 load imb.: force 20.9% Step Time Lambda 87010000 1740200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20872e+03 1.19497e+04 1.57186e+01 4.73452e+01 -8.88853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37644e+04 -1.51262e+04 -1.22554e+05 3.08791e+04 -9.16753e+04 Temperature Pressure (bar) Constr. rmsd 3.02433e+02 5.00014e+01 1.88934e-04 DD step 87014999 load imb.: force 20.9% Step Time Lambda 87015000 1740300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10104e+03 1.22050e+04 1.69707e+01 6.22269e+01 -8.93542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47650e+04 -1.50832e+04 -1.23817e+05 3.09743e+04 -9.28428e+04 Temperature Pressure (bar) Constr. rmsd 3.03366e+02 -1.90333e+01 2.03140e-04 DD step 87019999 load imb.: force 23.7% Step Time Lambda 87020000 1740400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06558e+03 1.19104e+04 1.69360e+01 7.83993e+01 -8.89232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40668e+04 -1.49389e+04 -1.22858e+05 3.06973e+04 -9.21603e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 5.70032e+00 1.93944e-04 DD step 87024999 load imb.: force 20.7% Step Time Lambda 87025000 1740500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96465e+03 1.19207e+04 1.48908e+01 7.16488e+01 -8.91162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39424e+04 -1.50291e+04 -1.23116e+05 3.02031e+04 -9.29128e+04 Temperature Pressure (bar) Constr. rmsd 2.95813e+02 5.65352e+00 2.01332e-04 DD step 87029999 load imb.: force 21.8% Step Time Lambda 87030000 1740600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03860e+03 1.20440e+04 1.07744e+01 5.52608e+01 -8.89125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.50017e+04 -1.23427e+05 3.10274e+04 -9.23992e+04 Temperature Pressure (bar) Constr. rmsd 3.03886e+02 -3.68054e+01 1.98597e-04 DD step 87034999 load imb.: force 21.5% Step Time Lambda 87035000 1740700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02319e+03 1.22541e+04 5.23851e+00 5.86261e+01 -8.92429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.52413e+04 -1.24058e+05 3.08087e+04 -9.32497e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 1.66716e+01 2.02538e-04 DD step 87039999 load imb.: force 21.6% Step Time Lambda 87040000 1740800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18446e+03 1.17564e+04 1.34754e+01 4.42075e+01 -8.92188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39784e+04 -1.50921e+04 -1.23291e+05 3.04246e+04 -9.28662e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 -4.86645e+00 1.95476e-04 DD step 87044999 load imb.: force 22.8% Step Time Lambda 87045000 1740900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13788e+03 1.18695e+04 2.16730e+01 4.73452e+01 -8.88805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40788e+04 -1.49515e+04 -1.22834e+05 3.01309e+04 -9.27036e+04 Temperature Pressure (bar) Constr. rmsd 2.95105e+02 -2.45516e+00 1.97040e-04 DD step 87049999 load imb.: force 22.0% Step Time Lambda 87050000 1741000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09461e+03 1.19654e+04 1.11739e+01 5.47046e+01 -8.95081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42087e+04 -1.50372e+04 -1.23628e+05 3.07702e+04 -9.28578e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 1.13112e+02 2.05932e-04 DD step 87054999 load imb.: force 20.6% Step Time Lambda 87055000 1741100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04393e+03 1.20478e+04 1.17386e+01 5.27415e+01 -8.93888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33174e+04 -1.50735e+04 -1.22624e+05 3.08060e+04 -9.18175e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 -8.36504e+01 2.01089e-04 DD step 87059999 load imb.: force 25.7% Step Time Lambda 87060000 1741200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18698e+03 1.18964e+04 1.73854e+01 4.98077e+01 -8.94687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42422e+04 -1.51278e+04 -1.23688e+05 3.07340e+04 -9.29541e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 3.80094e+01 1.93168e-04 DD step 87064999 load imb.: force 23.0% Step Time Lambda 87065000 1741300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99787e+03 1.18514e+04 9.42043e+00 5.18032e+01 -8.93290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37212e+04 -1.49757e+04 -1.23115e+05 3.07513e+04 -9.23641e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 -2.74890e+01 1.89121e-04 DD step 87069999 load imb.: force 21.5% Step Time Lambda 87070000 1741400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09870e+03 1.18249e+04 2.53233e+01 4.65802e+01 -8.91238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40863e+04 -1.49803e+04 -1.23195e+05 3.02123e+04 -9.29826e+04 Temperature Pressure (bar) Constr. rmsd 2.95902e+02 -2.06547e+01 2.00642e-04 DD step 87074999 load imb.: force 23.6% Step Time Lambda 87075000 1741500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11916e+03 1.18880e+04 1.11717e+01 4.99352e+01 -8.90669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39222e+04 -1.50758e+04 -1.22997e+05 3.07186e+04 -9.22780e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -3.21624e+01 2.05453e-04 DD step 87079999 load imb.: force 21.0% Step Time Lambda 87080000 1741600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87173e+03 1.17947e+04 1.18755e+01 8.49282e+01 -8.92532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34001e+04 -1.49255e+04 -1.22816e+05 3.04618e+04 -9.23537e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 -6.43111e+01 1.93742e-04 DD step 87084999 load imb.: force 20.6% Step Time Lambda 87085000 1741700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00748e+03 1.19659e+04 1.65871e+01 7.97788e+01 -8.90623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38546e+04 -1.50166e+04 -1.22864e+05 3.07352e+04 -9.21285e+04 Temperature Pressure (bar) Constr. rmsd 3.01024e+02 -6.08662e+01 1.98896e-04 DD step 87089999 load imb.: force 20.6% Step Time Lambda 87090000 1741800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08426e+03 1.16695e+04 1.84405e+01 7.88046e+01 -8.88760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39248e+04 -1.49752e+04 -1.22925e+05 3.12365e+04 -9.16886e+04 Temperature Pressure (bar) Constr. rmsd 3.05934e+02 1.24751e+02 1.98183e-04 DD step 87094999 load imb.: force 22.3% Step Time Lambda 87095000 1741900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96490e+03 1.19098e+04 1.27437e+01 4.45537e+01 -8.88234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45211e+04 -1.49145e+04 -1.23327e+05 3.09155e+04 -9.24115e+04 Temperature Pressure (bar) Constr. rmsd 3.02789e+02 4.47000e+01 2.03738e-04 DD step 87099999 load imb.: force 20.3% Step Time Lambda 87100000 1742000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00647e+03 1.18675e+04 1.63621e+01 5.28357e+01 -8.96228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32401e+04 -1.50380e+04 -1.22958e+05 3.09135e+04 -9.20444e+04 Temperature Pressure (bar) Constr. rmsd 3.02770e+02 -1.08493e+02 1.93322e-04 DD step 87104999 load imb.: force 23.4% Step Time Lambda 87105000 1742100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90233e+03 1.18293e+04 1.98049e+01 3.96465e+01 -8.91030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39438e+04 -1.49132e+04 -1.23169e+05 3.08915e+04 -9.22775e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 8.74222e+01 1.89825e-04 DD step 87109999 load imb.: force 21.1% Step Time Lambda 87110000 1742200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05298e+03 1.19318e+04 8.97164e+00 5.15558e+01 -8.92895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44180e+04 -1.50574e+04 -1.23720e+05 3.03179e+04 -9.34017e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 1.52419e+02 1.96597e-04 DD step 87114999 load imb.: force 22.3% Step Time Lambda 87115000 1742300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94002e+03 1.18109e+04 3.32773e+01 5.90051e+01 -8.92291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35935e+04 -1.49625e+04 -1.22942e+05 3.06325e+04 -9.23095e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -4.47921e+01 1.97068e-04 DD step 87119999 load imb.: force 23.4% Step Time Lambda 87120000 1742400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05085e+03 1.21739e+04 1.88280e+01 6.97198e+01 -8.90310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41393e+04 -1.51434e+04 -1.23000e+05 3.07660e+04 -9.22344e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 3.53323e+01 2.12660e-04 DD step 87124999 load imb.: force 23.2% Step Time Lambda 87125000 1742500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02671e+03 1.19475e+04 1.78937e+01 6.73093e+01 -8.92999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38892e+04 -1.49229e+04 -1.23052e+05 3.07387e+04 -9.23138e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 1.05332e+02 2.01933e-04 DD step 87129999 load imb.: force 20.5% Step Time Lambda 87130000 1742600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96568e+03 1.18795e+04 1.99993e+01 5.03118e+01 -8.89521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40736e+04 -1.50775e+04 -1.23188e+05 3.08319e+04 -9.23558e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 5.36692e+01 1.94074e-04 DD step 87134999 load imb.: force 22.8% Step Time Lambda 87135000 1742700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00759e+03 1.20030e+04 1.95895e+01 6.28401e+01 -8.88063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.50928e+04 -1.22954e+05 2.99163e+04 -9.30374e+04 Temperature Pressure (bar) Constr. rmsd 2.93004e+02 4.54426e+00 1.90485e-04 DD step 87139999 load imb.: force 20.7% Step Time Lambda 87140000 1742800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12503e+03 1.20206e+04 1.90254e+01 5.74963e+01 -8.95429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33113e+04 -1.51055e+04 -1.22738e+05 3.07199e+04 -9.20176e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 -3.23738e+01 2.01890e-04 DD step 87144999 load imb.: force 23.7% Step Time Lambda 87145000 1742900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05580e+03 1.19835e+04 1.30533e+01 4.75050e+01 -8.95327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38307e+04 -1.50598e+04 -1.23323e+05 3.05797e+04 -9.27436e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 9.07542e+00 1.95973e-04 DD step 87149999 load imb.: force 22.9% Step Time Lambda 87150000 1743000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95209e+03 1.20031e+04 1.72845e+01 6.38507e+01 -8.91726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43830e+04 -1.50136e+04 -1.23533e+05 3.05842e+04 -9.29487e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -6.09837e+01 1.86896e-04 DD step 87154999 load imb.: force 23.6% Step Time Lambda 87155000 1743100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06123e+03 1.20609e+04 7.23012e+00 6.88515e+01 -8.96791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41751e+04 -1.51674e+04 -1.23823e+05 3.06925e+04 -9.31309e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 -7.79814e+01 1.92928e-04 DD step 87159999 load imb.: force 24.1% Step Time Lambda 87160000 1743200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94612e+03 1.17913e+04 2.17834e+01 6.72264e+01 -8.93050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36355e+04 -1.48681e+04 -1.22982e+05 3.08999e+04 -9.20822e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 -1.40402e+00 1.95316e-04 DD step 87164999 load imb.: force 23.0% Step Time Lambda 87165000 1743300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96152e+03 1.19996e+04 1.96035e+01 4.14626e+01 -8.94370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41549e+04 -1.49207e+04 -1.23490e+05 3.07888e+04 -9.27017e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 6.22565e+01 1.90720e-04 DD step 87169999 load imb.: force 21.7% Step Time Lambda 87170000 1743400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03815e+03 1.20269e+04 2.08462e+01 5.66737e+01 -8.91623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39036e+04 -1.51631e+04 -1.23086e+05 3.05005e+04 -9.25860e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -1.67251e+01 2.00593e-04 DD step 87174999 load imb.: force 21.4% Step Time Lambda 87175000 1743500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99657e+03 1.20232e+04 8.22644e+00 5.94270e+01 -8.90858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44073e+04 -1.52056e+04 -1.23611e+05 3.04413e+04 -9.31699e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 2.17846e+01 1.92072e-04 DD step 87179999 load imb.: force 21.2% Step Time Lambda 87180000 1743600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11420e+03 1.20466e+04 1.11341e+01 6.12725e+01 -8.94541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38123e+04 -1.51074e+04 -1.23141e+05 3.06220e+04 -9.25186e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -2.52609e+01 1.99233e-04 DD step 87184999 load imb.: force 22.1% Step Time Lambda 87185000 1743700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87027e+03 1.19859e+04 2.25977e+01 6.08737e+01 -8.87349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43406e+04 -1.50465e+04 -1.23182e+05 3.04231e+04 -9.27593e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 -1.33666e+01 1.92708e-04 DD step 87189999 load imb.: force 20.4% Step Time Lambda 87190000 1743800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07170e+03 1.18272e+04 1.10093e+01 4.71489e+01 -8.91005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35831e+04 -1.49031e+04 -1.22630e+05 3.03353e+04 -9.22942e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 3.02280e+01 1.84417e-04 DD step 87194999 load imb.: force 20.1% Step Time Lambda 87195000 1743900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22419e+03 1.18493e+04 1.76579e+01 4.42589e+01 -8.94519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39682e+04 -1.51083e+04 -1.23393e+05 3.09447e+04 -9.24483e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 -1.47659e+01 2.01866e-04 DD step 87199999 load imb.: force 24.3% Step Time Lambda 87200000 1744000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99401e+03 1.19042e+04 2.40288e+01 6.25389e+01 -8.93123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34184e+04 -1.50861e+04 -1.22832e+05 3.08632e+04 -9.19688e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 -7.64342e+01 2.01374e-04 DD step 87204999 load imb.: force 24.3% Step Time Lambda 87205000 1744100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25653e+03 1.21316e+04 1.80922e+01 5.19496e+01 -8.96731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35323e+04 -1.50622e+04 -1.22809e+05 3.03587e+04 -9.24508e+04 Temperature Pressure (bar) Constr. rmsd 2.97336e+02 5.30014e+01 1.97808e-04 DD step 87209999 load imb.: force 21.2% Step Time Lambda 87210000 1744200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07520e+03 1.20042e+04 3.14021e+01 6.09773e+01 -8.90262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50123e+04 -1.52397e+04 -1.24107e+05 3.10152e+04 -9.30914e+04 Temperature Pressure (bar) Constr. rmsd 3.03766e+02 3.77015e+01 2.10686e-04 DD step 87214999 load imb.: force 23.0% Step Time Lambda 87215000 1744300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01503e+03 1.20202e+04 1.98541e+01 4.31871e+01 -8.90096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41875e+04 -1.50381e+04 -1.23137e+05 3.11922e+04 -9.19448e+04 Temperature Pressure (bar) Constr. rmsd 3.05500e+02 -4.25425e+01 2.05152e-04 DD step 87219999 load imb.: force 20.8% Step Time Lambda 87220000 1744400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86123e+03 1.17561e+04 1.37056e+01 6.52793e+01 -8.89306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32001e+04 -1.48213e+04 -1.22256e+05 3.10004e+04 -9.12553e+04 Temperature Pressure (bar) Constr. rmsd 3.03621e+02 6.63800e+00 2.08297e-04 DD step 87224999 load imb.: force 22.3% Step Time Lambda 87225000 1744500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07684e+03 1.18789e+04 1.65540e+01 5.87234e+01 -8.96167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35169e+04 -1.50418e+04 -1.23144e+05 3.09310e+04 -9.22134e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 -4.04873e+01 1.91907e-04 DD step 87229999 load imb.: force 21.6% Step Time Lambda 87230000 1744600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12128e+03 1.17662e+04 7.93319e+00 6.41478e+01 -8.85325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40384e+04 -1.48989e+04 -1.22510e+05 3.07316e+04 -9.17787e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 2.90784e+01 2.12110e-04 DD step 87234999 load imb.: force 21.1% Step Time Lambda 87235000 1744700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93980e+03 1.20537e+04 2.41766e+01 8.05021e+01 -8.88218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45059e+04 -1.50439e+04 -1.23274e+05 3.06169e+04 -9.26566e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 4.68828e+01 1.99058e-04 DD step 87239999 load imb.: force 22.4% Step Time Lambda 87240000 1744800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11325e+03 1.18812e+04 1.35691e+01 5.31645e+01 -8.96050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33591e+04 -1.51588e+04 -1.23062e+05 3.06909e+04 -9.23708e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 -3.70899e+01 1.87695e-04 DD step 87244999 load imb.: force 21.6% Step Time Lambda 87245000 1744900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14514e+03 1.19545e+04 1.33650e+01 5.29828e+01 -8.89643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38049e+04 -1.50198e+04 -1.22623e+05 3.04052e+04 -9.22178e+04 Temperature Pressure (bar) Constr. rmsd 2.97792e+02 -2.50052e+00 1.99231e-04 DD step 87249999 load imb.: force 21.3% Step Time Lambda 87250000 1745000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06838e+03 1.19739e+04 2.78091e+01 5.83541e+01 -8.88271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39476e+04 -1.50536e+04 -1.22700e+05 3.07497e+04 -9.19502e+04 Temperature Pressure (bar) Constr. rmsd 3.01166e+02 -1.12513e+00 1.93531e-04 DD step 87254999 load imb.: force 21.7% Step Time Lambda 87255000 1745100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10560e+03 1.20168e+04 9.75900e+00 4.48390e+01 -8.90046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.52542e+04 -1.23786e+05 3.07305e+04 -9.30554e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -4.38871e+01 2.00024e-04 DD step 87259999 load imb.: force 20.2% Step Time Lambda 87260000 1745200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89648e+03 1.18345e+04 2.78171e+01 7.52665e+01 -8.85947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39761e+04 -1.50851e+04 -1.22822e+05 3.05966e+04 -9.22253e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 -2.70264e+00 1.96270e-04 DD step 87264999 load imb.: force 23.7% Step Time Lambda 87265000 1745300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06155e+03 1.19311e+04 2.03255e+01 8.27200e+01 -8.92258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40921e+04 -1.49657e+04 -1.23188e+05 3.09198e+04 -9.22681e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 -3.54212e+01 1.89445e-04 DD step 87269999 load imb.: force 22.5% Step Time Lambda 87270000 1745400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95955e+03 1.18714e+04 1.63388e+01 6.18407e+01 -8.91967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38192e+04 -1.50227e+04 -1.23129e+05 3.11569e+04 -9.19725e+04 Temperature Pressure (bar) Constr. rmsd 3.05154e+02 -5.33309e+01 2.03522e-04 DD step 87274999 load imb.: force 21.0% Step Time Lambda 87275000 1745500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17475e+03 1.19302e+04 2.42766e+01 6.55557e+01 -8.90541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41465e+04 -1.50599e+04 -1.23066e+05 3.07554e+04 -9.23103e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 1.22469e+02 1.97000e-04 DD step 87279999 load imb.: force 23.6% Step Time Lambda 87280000 1745600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11514e+03 1.17531e+04 9.36026e+00 5.28449e+01 -8.94625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36620e+04 -1.48325e+04 -1.23027e+05 3.04217e+04 -9.26048e+04 Temperature Pressure (bar) Constr. rmsd 2.97954e+02 1.17791e+01 1.99331e-04 DD step 87284999 load imb.: force 21.0% Step Time Lambda 87285000 1745700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04605e+03 1.19406e+04 1.80954e+01 5.29368e+01 -8.92759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40852e+04 -1.49602e+04 -1.23264e+05 3.07887e+04 -9.24749e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 -5.32474e+01 2.02829e-04 Writing checkpoint, step 87286945 at Fri Apr 3 13:53:43 2015 DD step 87289999 load imb.: force 21.8% Step Time Lambda 87290000 1745800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10569e+03 1.19279e+04 2.01064e+01 7.45687e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42068e+04 -1.51272e+04 -1.23461e+05 3.02561e+04 -9.32048e+04 Temperature Pressure (bar) Constr. rmsd 2.96331e+02 2.01861e+01 1.95410e-04 DD step 87294999 load imb.: force 22.1% Step Time Lambda 87295000 1745900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93266e+03 1.16909e+04 3.41948e+01 5.95524e+01 -8.99603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37244e+04 -1.49509e+04 -1.23918e+05 3.04597e+04 -9.34585e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 9.44526e+01 1.97937e-04 DD step 87299999 load imb.: force 22.9% Step Time Lambda 87300000 1746000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87374e+03 1.17359e+04 1.04214e+01 6.19109e+01 -8.89054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43368e+04 -1.50082e+04 -1.23568e+05 3.04628e+04 -9.31055e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 -2.18570e+01 1.96136e-04 DD step 87304999 load imb.: force 19.9% Step Time Lambda 87305000 1746100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21958e+03 1.17966e+04 2.17315e+01 7.56776e+01 -8.95020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38939e+04 -1.50915e+04 -1.23374e+05 3.06015e+04 -9.27722e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 -5.73702e+00 1.94358e-04 DD step 87309999 load imb.: force 21.9% Step Time Lambda 87310000 1746200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27774e+03 1.17852e+04 1.94737e+01 8.08849e+01 -8.93040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40308e+04 -1.50784e+04 -1.23250e+05 3.07273e+04 -9.25227e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 1.01773e+01 2.01807e-04 DD step 87314999 load imb.: force 22.3% Step Time Lambda 87315000 1746300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11439e+03 1.16083e+04 1.67536e+01 6.05647e+01 -8.92959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32313e+04 -1.48076e+04 -1.22535e+05 3.08006e+04 -9.17341e+04 Temperature Pressure (bar) Constr. rmsd 3.01664e+02 -9.87578e+01 2.00379e-04 DD step 87319999 load imb.: force 23.5% Step Time Lambda 87320000 1746400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10267e+03 1.16659e+04 1.00295e+01 7.86896e+01 -8.91447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37181e+04 -1.49159e+04 -1.22922e+05 3.11005e+04 -9.18210e+04 Temperature Pressure (bar) Constr. rmsd 3.04602e+02 2.54543e+01 2.07496e-04 DD step 87324999 load imb.: force 21.3% Step Time Lambda 87325000 1746500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26763e+03 1.21465e+04 1.55490e+01 4.84247e+01 -8.92876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50194e+04 -1.51735e+04 -1.24002e+05 3.07679e+04 -9.32345e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -4.29080e+01 1.96479e-04 DD step 87329999 load imb.: force 21.1% Step Time Lambda 87330000 1746600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15788e+03 1.20665e+04 1.87997e+01 6.22501e+01 -8.96255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38641e+04 -1.51323e+04 -1.23316e+05 3.02804e+04 -9.30360e+04 Temperature Pressure (bar) Constr. rmsd 2.96570e+02 -9.33370e+01 2.00423e-04 DD step 87334999 load imb.: force 24.1% Step Time Lambda 87335000 1746700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07004e+03 1.20572e+04 2.07885e+01 6.65536e+01 -8.92354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43551e+04 -1.50331e+04 -1.23409e+05 3.08487e+04 -9.25602e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 -8.08532e+01 2.04532e-04 DD step 87339999 load imb.: force 22.7% Step Time Lambda 87340000 1746800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96166e+03 1.18792e+04 1.39961e+01 6.35105e+01 -8.88495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41388e+04 -1.48779e+04 -1.22948e+05 3.02274e+04 -9.27204e+04 Temperature Pressure (bar) Constr. rmsd 2.96050e+02 -2.45183e+01 1.86211e-04 DD step 87344999 load imb.: force 20.9% Step Time Lambda 87345000 1746900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24468e+03 1.17940e+04 1.90114e+01 8.16632e+01 -8.95188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38011e+04 -1.50686e+04 -1.23249e+05 3.06725e+04 -9.25766e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 5.61809e+01 1.84894e-04 DD step 87349999 load imb.: force 19.4% Step Time Lambda 87350000 1747000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05270e+03 1.19155e+04 1.88306e+01 5.80007e+01 -8.93483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39570e+04 -1.49601e+04 -1.23220e+05 3.11894e+04 -9.20310e+04 Temperature Pressure (bar) Constr. rmsd 3.05472e+02 -1.08966e+02 2.05266e-04 DD step 87354999 load imb.: force 20.6% Step Time Lambda 87355000 1747100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11736e+03 1.18163e+04 2.01293e+01 5.80641e+01 -8.92635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37264e+04 -1.51126e+04 -1.23091e+05 3.06202e+04 -9.24705e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 5.22155e+01 1.87422e-04 DD step 87359999 load imb.: force 22.8% Step Time Lambda 87360000 1747200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99416e+03 1.20048e+04 1.66861e+01 5.83567e+01 -8.92161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38244e+04 -1.50137e+04 -1.22980e+05 3.02707e+04 -9.27094e+04 Temperature Pressure (bar) Constr. rmsd 2.96475e+02 7.81020e+01 1.96983e-04 DD step 87364999 load imb.: force 19.1% Step Time Lambda 87365000 1747300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20282e+03 1.16952e+04 1.47614e+01 6.44914e+01 -8.95336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34854e+04 -1.50136e+04 -1.23055e+05 3.03687e+04 -9.26865e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 4.41461e+00 1.94351e-04 DD step 87369999 load imb.: force 22.2% Step Time Lambda 87370000 1747400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18212e+03 1.18546e+04 1.75611e+01 6.30765e+01 -8.92444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41646e+04 -1.49738e+04 -1.23265e+05 3.05783e+04 -9.26872e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 1.48942e+01 1.97572e-04 DD step 87374999 load imb.: force 20.4% Step Time Lambda 87375000 1747500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06751e+03 1.20341e+04 1.62386e+01 5.74440e+01 -8.97467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38331e+04 -1.50687e+04 -1.23473e+05 3.09664e+04 -9.25069e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 -1.17077e+02 1.97069e-04 DD step 87379999 load imb.: force 23.8% Step Time Lambda 87380000 1747600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19183e+03 1.17405e+04 1.77110e+01 5.34445e+01 -8.93072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32838e+04 -1.50083e+04 -1.22596e+05 3.02693e+04 -9.23266e+04 Temperature Pressure (bar) Constr. rmsd 2.96461e+02 -5.24315e+01 1.96967e-04 DD step 87384999 load imb.: force 20.8% Step Time Lambda 87385000 1747700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08624e+03 1.19702e+04 2.13937e+01 8.42815e+01 -8.85904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45289e+04 -1.51246e+04 -1.23082e+05 3.06527e+04 -9.24291e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 1.68267e+01 1.87910e-04 DD step 87389999 load imb.: force 18.7% Step Time Lambda 87390000 1747800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11369e+03 1.19641e+04 6.47572e+00 5.92221e+01 -8.98845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38029e+04 -1.49804e+04 -1.23524e+05 3.04122e+04 -9.31121e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -3.12125e+01 2.03079e-04 DD step 87394999 load imb.: force 19.3% Step Time Lambda 87395000 1747900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07675e+03 1.20677e+04 1.28142e+01 6.42353e+01 -8.98017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44551e+04 -1.49879e+04 -1.24023e+05 3.07038e+04 -9.33193e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 -5.55754e+01 1.89869e-04 DD step 87399999 load imb.: force 23.1% Step Time Lambda 87400000 1748000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16156e+03 1.19137e+04 1.64384e+01 5.35153e+01 -8.94482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41387e+04 -1.51487e+04 -1.23590e+05 3.03499e+04 -9.32406e+04 Temperature Pressure (bar) Constr. rmsd 2.97250e+02 -8.37251e+01 1.92394e-04 DD step 87404999 load imb.: force 24.2% Step Time Lambda 87405000 1748100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90440e+03 1.18922e+04 2.44392e+01 5.71915e+01 -8.96234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39378e+04 -1.49856e+04 -1.23669e+05 3.05655e+04 -9.31031e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -7.41903e+01 1.84370e-04 DD step 87409999 load imb.: force 23.3% Step Time Lambda 87410000 1748200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99784e+03 1.21150e+04 1.69479e+01 5.24052e+01 -8.91759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42946e+04 -1.51654e+04 -1.23454e+05 3.09211e+04 -9.25327e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 1.58418e+01 2.02634e-04 DD step 87414999 load imb.: force 24.8% Step Time Lambda 87415000 1748300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01000e+03 1.21594e+04 1.85223e+01 3.37777e+01 -8.96790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34004e+04 -1.50938e+04 -1.22951e+05 3.09109e+04 -9.20405e+04 Temperature Pressure (bar) Constr. rmsd 3.02745e+02 -9.63789e+01 1.94350e-04 DD step 87419999 load imb.: force 20.6% Step Time Lambda 87420000 1748400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13661e+03 1.17255e+04 1.26676e+01 4.60477e+01 -8.89257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40019e+04 -1.50705e+04 -1.23077e+05 3.03891e+04 -9.26883e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 -7.06660e+01 1.89514e-04 DD step 87424999 load imb.: force 22.9% Step Time Lambda 87425000 1748500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21274e+03 1.17198e+04 2.84219e+01 6.73217e+01 -8.95117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45271e+04 -1.50195e+04 -1.24030e+05 3.01612e+04 -9.38688e+04 Temperature Pressure (bar) Constr. rmsd 2.95402e+02 6.06868e+01 1.93346e-04 DD step 87429999 load imb.: force 21.1% Step Time Lambda 87430000 1748600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05316e+03 1.20160e+04 1.85532e+01 6.17436e+01 -8.96686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.51326e+04 -1.23936e+05 3.00670e+04 -9.38693e+04 Temperature Pressure (bar) Constr. rmsd 2.94480e+02 -5.99771e+01 1.83190e-04 DD step 87434999 load imb.: force 24.7% Step Time Lambda 87435000 1748700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03535e+03 1.16778e+04 1.92482e+01 4.33000e+01 -8.93141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36170e+04 -1.49253e+04 -1.23081e+05 3.05834e+04 -9.24974e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 5.57038e+00 2.01099e-04 DD step 87439999 load imb.: force 21.3% Step Time Lambda 87440000 1748800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92982e+03 1.20605e+04 2.65712e+01 6.80529e+01 -8.86471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38446e+04 -1.50771e+04 -1.22484e+05 3.09451e+04 -9.15388e+04 Temperature Pressure (bar) Constr. rmsd 3.03079e+02 2.50151e+01 2.09234e-04 DD step 87444999 load imb.: force 24.9% Step Time Lambda 87445000 1748900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94011e+03 1.21432e+04 1.75846e+01 7.30122e+01 -8.89128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40165e+04 -1.50233e+04 -1.22779e+05 3.04878e+04 -9.22907e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 6.36819e+00 1.95222e-04 DD step 87449999 load imb.: force 20.5% Step Time Lambda 87450000 1749000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08753e+03 1.19314e+04 2.53288e+01 9.02328e+01 -8.91158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35091e+04 -1.49921e+04 -1.22482e+05 3.03523e+04 -9.21301e+04 Temperature Pressure (bar) Constr. rmsd 2.97274e+02 5.54630e+01 1.96914e-04 DD step 87454999 load imb.: force 26.2% Step Time Lambda 87455000 1749100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84172e+03 1.19346e+04 2.17546e+01 5.14756e+01 -8.92810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42207e+04 -1.50363e+04 -1.23688e+05 3.06116e+04 -9.30769e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -3.10430e+01 1.89721e-04 DD step 87459999 load imb.: force 20.7% Step Time Lambda 87460000 1749200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08255e+03 1.21101e+04 2.08705e+01 5.39240e+01 -8.89016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44870e+04 -1.52116e+04 -1.23333e+05 3.04352e+04 -9.28976e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -5.26658e+01 1.91984e-04 DD step 87464999 load imb.: force 23.6% Step Time Lambda 87465000 1749300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14645e+03 1.16767e+04 1.63712e+01 7.27153e+01 -8.90682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29361e+04 -1.47943e+04 -1.21886e+05 3.04075e+04 -9.14788e+04 Temperature Pressure (bar) Constr. rmsd 2.97814e+02 -3.57477e+01 2.02936e-04 DD step 87469999 load imb.: force 23.0% Step Time Lambda 87470000 1749400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87613e+03 1.17330e+04 3.13309e+01 6.33113e+01 -8.87289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35783e+04 -1.48275e+04 -1.22431e+05 3.05667e+04 -9.18644e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 3.58711e+01 1.99161e-04 DD step 87474999 load imb.: force 24.2% Step Time Lambda 87475000 1749500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99086e+03 1.18356e+04 1.60533e+01 4.56853e+01 -8.94893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36678e+04 -1.49662e+04 -1.23235e+05 3.05604e+04 -9.26746e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 -6.54482e+00 2.03168e-04 DD step 87479999 load imb.: force 23.5% Step Time Lambda 87480000 1749600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92972e+03 1.18594e+04 1.10398e+01 5.50901e+01 -8.88571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42818e+04 -1.49524e+04 -1.23236e+05 3.05108e+04 -9.27251e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 1.03932e+01 1.89295e-04 DD step 87484999 load imb.: force 21.8% Step Time Lambda 87485000 1749700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89512e+03 1.18823e+04 1.00270e+01 5.61407e+01 -8.92630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41392e+04 -1.50319e+04 -1.23590e+05 3.04689e+04 -9.31215e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 -1.47244e+02 2.04341e-04 DD step 87489999 load imb.: force 22.7% Step Time Lambda 87490000 1749800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01448e+03 1.18812e+04 1.03867e+01 6.38826e+01 -8.88049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37018e+04 -1.50802e+04 -1.22617e+05 3.06013e+04 -9.20157e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 6.94230e+01 1.95885e-04 DD step 87494999 load imb.: force 22.4% Step Time Lambda 87495000 1749900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94530e+03 1.18091e+04 9.22868e+00 4.76346e+01 -8.87742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44972e+04 -1.51018e+04 -1.23562e+05 3.08336e+04 -9.27282e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 -1.38764e+02 1.89133e-04 DD step 87499999 load imb.: force 22.6% Step Time Lambda 87500000 1750000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97375e+03 1.19699e+04 1.10622e+01 6.73323e+01 -8.94599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39119e+04 -1.51281e+04 -1.23478e+05 3.04303e+04 -9.30476e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 -5.38206e+00 1.99003e-04 DD step 87504999 load imb.: force 22.1% Step Time Lambda 87505000 1750100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08129e+03 1.19013e+04 1.66349e+01 4.97749e+01 -8.92205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41978e+04 -1.50724e+04 -1.23442e+05 3.10005e+04 -9.24411e+04 Temperature Pressure (bar) Constr. rmsd 3.03622e+02 -4.38567e+01 1.93382e-04 DD step 87509999 load imb.: force 21.2% Step Time Lambda 87510000 1750200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01126e+03 1.18507e+04 2.41289e+01 5.56055e+01 -8.91269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40039e+04 -1.49681e+04 -1.23157e+05 3.10854e+04 -9.20718e+04 Temperature Pressure (bar) Constr. rmsd 3.04453e+02 3.03946e+01 2.03239e-04 DD step 87514999 load imb.: force 23.3% Step Time Lambda 87515000 1750300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12684e+03 1.19471e+04 1.50160e+01 7.19237e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38196e+04 -1.50910e+04 -1.23107e+05 3.10862e+04 -9.20212e+04 Temperature Pressure (bar) Constr. rmsd 3.04462e+02 3.00324e+01 2.09779e-04 DD step 87519999 load imb.: force 24.3% Step Time Lambda 87520000 1750400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23571e+03 1.19193e+04 2.22820e+01 9.93059e+01 -8.87613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37090e+04 -1.50659e+04 -1.22260e+05 3.04959e+04 -9.17637e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 -5.28761e+01 1.94765e-04 DD step 87524999 load imb.: force 23.1% Step Time Lambda 87525000 1750500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04664e+03 1.17453e+04 2.54181e+01 6.81372e+01 -8.96674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35917e+04 -1.49952e+04 -1.23369e+05 3.07099e+04 -9.26588e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 3.64530e+01 1.92681e-04 DD step 87529999 load imb.: force 22.7% Step Time Lambda 87530000 1750600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09253e+03 1.19504e+04 1.09638e+01 5.22271e+01 -8.89852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40924e+04 -1.50007e+04 -1.22972e+05 3.09013e+04 -9.20709e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 -5.40018e+01 2.05935e-04 DD step 87534999 load imb.: force 22.4% Step Time Lambda 87535000 1750700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01578e+03 1.18272e+04 1.90426e+01 6.99048e+01 -8.94996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42364e+04 -1.50658e+04 -1.23870e+05 3.09711e+04 -9.28988e+04 Temperature Pressure (bar) Constr. rmsd 3.03334e+02 4.97232e+01 1.98562e-04 DD step 87539999 load imb.: force 25.4% Step Time Lambda 87540000 1750800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96729e+03 1.19515e+04 1.08327e+01 7.19700e+01 -8.97484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37889e+04 -1.50540e+04 -1.23590e+05 3.09096e+04 -9.26802e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 -1.87841e+01 1.96501e-04 DD step 87544999 load imb.: force 22.8% Step Time Lambda 87545000 1750900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10808e+03 1.17976e+04 7.36783e+00 7.35638e+01 -8.94796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33729e+04 -1.50571e+04 -1.22923e+05 3.04414e+04 -9.24816e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 -3.68715e+01 1.82376e-04 DD step 87549999 load imb.: force 20.8% Step Time Lambda 87550000 1751000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05712e+03 1.20215e+04 2.07180e+01 4.13745e+01 -8.92458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34977e+04 -1.49646e+04 -1.22567e+05 3.03620e+04 -9.22053e+04 Temperature Pressure (bar) Constr. rmsd 2.97369e+02 -3.40913e+01 1.94381e-04 DD step 87554999 load imb.: force 22.3% Step Time Lambda 87555000 1751100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00203e+03 1.18895e+04 1.54942e+01 7.23183e+01 -8.89739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44140e+04 -1.51246e+04 -1.23533e+05 3.10658e+04 -9.24674e+04 Temperature Pressure (bar) Constr. rmsd 3.04261e+02 9.53790e+01 1.87263e-04 DD step 87559999 load imb.: force 21.3% Step Time Lambda 87560000 1751200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33718e+03 1.18835e+04 2.12997e+01 4.97231e+01 -8.90096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36391e+04 -1.49606e+04 -1.22318e+05 3.02273e+04 -9.20903e+04 Temperature Pressure (bar) Constr. rmsd 2.96050e+02 -2.52739e+01 1.97226e-04 DD step 87564999 load imb.: force 24.1% Step Time Lambda 87565000 1751300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09401e+03 1.19924e+04 1.74013e+01 5.93660e+01 -8.94726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38450e+04 -1.49889e+04 -1.23143e+05 3.08883e+04 -9.22549e+04 Temperature Pressure (bar) Constr. rmsd 3.02524e+02 5.49517e+01 2.07086e-04 DD step 87569999 load imb.: force 21.0% Step Time Lambda 87570000 1751400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05104e+03 1.19559e+04 1.53481e+01 5.39214e+01 -8.93771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39818e+04 -1.49642e+04 -1.23247e+05 3.10683e+04 -9.21787e+04 Temperature Pressure (bar) Constr. rmsd 3.04286e+02 2.18441e+01 1.92269e-04 DD step 87574999 load imb.: force 23.1% Step Time Lambda 87575000 1751500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12260e+03 1.18235e+04 8.93865e+00 7.48110e+01 -8.88690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38877e+04 -1.49762e+04 -1.22703e+05 3.06494e+04 -9.20537e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 -2.99712e+00 1.97502e-04 DD step 87579999 load imb.: force 23.2% Step Time Lambda 87580000 1751600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19463e+03 1.18055e+04 2.36891e+01 5.75281e+01 -8.88935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36349e+04 -1.50304e+04 -1.22477e+05 3.07667e+04 -9.17108e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 -1.09236e+02 1.95076e-04 DD step 87584999 load imb.: force 20.0% Step Time Lambda 87585000 1751700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06925e+03 1.17774e+04 1.97508e+01 7.15644e+01 -8.93066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37051e+04 -1.49796e+04 -1.23053e+05 3.06331e+04 -9.24202e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 9.96562e+01 2.03537e-04 DD step 87589999 load imb.: force 22.8% Step Time Lambda 87590000 1751800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18225e+03 1.16987e+04 3.02413e+01 6.53262e+01 -8.96068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42920e+04 -1.49719e+04 -1.23894e+05 3.06356e+04 -9.32586e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 -3.13028e-01 1.90557e-04 DD step 87594999 load imb.: force 22.7% Step Time Lambda 87595000 1751900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98152e+03 1.18212e+04 1.37149e+01 5.14794e+01 -8.90713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45191e+04 -1.49614e+04 -1.23684e+05 3.04422e+04 -9.32417e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 -6.92521e+00 1.96328e-04 DD step 87599999 load imb.: force 19.1% Step Time Lambda 87600000 1752000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03426e+03 1.19141e+04 2.32972e+01 4.45037e+01 -8.93500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34590e+04 -1.49102e+04 -1.22703e+05 3.05042e+04 -9.21989e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 2.05825e+01 1.94114e-04 DD step 87604999 load imb.: force 20.6% Step Time Lambda 87605000 1752100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02090e+03 1.20362e+04 1.40767e+01 7.02156e+01 -8.93311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47975e+04 -1.51707e+04 -1.24158e+05 3.07298e+04 -9.34281e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 -1.53312e+00 2.00653e-04 DD step 87609999 load imb.: force 21.7% Step Time Lambda 87610000 1752200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28134e+03 1.18715e+04 2.59461e+01 5.53943e+01 -8.95969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39164e+04 -1.51150e+04 -1.23394e+05 3.01847e+04 -9.32095e+04 Temperature Pressure (bar) Constr. rmsd 2.95632e+02 7.64654e+01 1.90886e-04 DD step 87614999 load imb.: force 21.1% Step Time Lambda 87615000 1752300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11883e+03 1.20158e+04 2.06284e+01 7.01762e+01 -8.88648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41178e+04 -1.50966e+04 -1.22854e+05 3.08281e+04 -9.20256e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 -1.89945e+01 2.03557e-04 DD step 87619999 load imb.: force 22.8% Step Time Lambda 87620000 1752400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16799e+03 1.18205e+04 2.55423e+01 6.90538e+01 -8.90283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36229e+04 -1.50328e+04 -1.22601e+05 3.07633e+04 -9.18376e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 -1.70869e+00 1.91442e-04 DD step 87624999 load imb.: force 21.3% Step Time Lambda 87625000 1752500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92668e+03 1.18223e+04 2.79356e+01 7.52856e+01 -8.92006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32842e+04 -1.49628e+04 -1.22595e+05 3.09507e+04 -9.16446e+04 Temperature Pressure (bar) Constr. rmsd 3.03135e+02 4.06125e-02 1.95328e-04 DD step 87629999 load imb.: force 20.7% Step Time Lambda 87630000 1752600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04330e+03 1.20101e+04 1.73787e+01 4.59006e+01 -8.95970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39948e+04 -1.50004e+04 -1.23475e+05 3.08359e+04 -9.26395e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 7.03530e+01 2.03440e-04 DD step 87634999 load imb.: force 24.9% Step Time Lambda 87635000 1752700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00795e+03 1.22002e+04 2.03557e+01 5.10201e+01 -8.88357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.52310e+04 -1.23268e+05 3.01499e+04 -9.31182e+04 Temperature Pressure (bar) Constr. rmsd 2.95291e+02 -2.07289e+01 1.91446e-04 DD step 87639999 load imb.: force 23.3% Step Time Lambda 87640000 1752800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06542e+03 1.20319e+04 1.91347e+01 6.49397e+01 -8.86659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44777e+04 -1.51471e+04 -1.23109e+05 3.10439e+04 -9.20655e+04 Temperature Pressure (bar) Constr. rmsd 3.04047e+02 1.73547e+01 2.06641e-04 DD step 87644999 load imb.: force 22.8% Step Time Lambda 87645000 1752900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05985e+03 1.19941e+04 1.67771e+01 6.34131e+01 -8.98778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30942e+04 -1.50715e+04 -1.22909e+05 3.10187e+04 -9.18908e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 1.31077e+01 2.00743e-04 DD step 87649999 load imb.: force 21.7% Step Time Lambda 87650000 1753000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31684e+03 1.18150e+04 1.20483e+01 5.75114e+01 -8.92704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32812e+04 -1.49774e+04 -1.22328e+05 3.03342e+04 -9.19934e+04 Temperature Pressure (bar) Constr. rmsd 2.97096e+02 -5.32506e+01 1.95116e-04 DD step 87654999 load imb.: force 23.5% Step Time Lambda 87655000 1753100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16696e+03 1.19639e+04 2.46029e+01 6.31301e+01 -8.91595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45710e+04 -1.51421e+04 -1.23654e+05 3.03784e+04 -9.32757e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 6.05656e+01 1.95783e-04 DD step 87659999 load imb.: force 27.5% Step Time Lambda 87660000 1753200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07283e+03 1.18682e+04 1.79996e+01 7.81210e+01 -8.84270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43124e+04 -1.50540e+04 -1.22756e+05 3.05895e+04 -9.21669e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 8.15953e+01 2.00549e-04 DD step 87664999 load imb.: force 22.2% Step Time Lambda 87665000 1753300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98168e+03 1.17770e+04 1.06048e+01 6.53076e+01 -8.94154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38773e+04 -1.48342e+04 -1.23292e+05 3.05241e+04 -9.27682e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 4.01810e+01 2.08777e-04 DD step 87669999 load imb.: force 25.4% Step Time Lambda 87670000 1753400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88227e+03 1.19872e+04 1.83726e+01 6.85650e+01 -8.91384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46127e+04 -1.50103e+04 -1.23805e+05 3.08059e+04 -9.29991e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 -6.90430e+00 2.02183e-04 DD step 87674999 load imb.: force 20.6% Step Time Lambda 87675000 1753500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14666e+03 1.17262e+04 2.39487e+01 4.90087e+01 -8.96035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34728e+04 -1.48609e+04 -1.22991e+05 3.09892e+04 -9.20021e+04 Temperature Pressure (bar) Constr. rmsd 3.03511e+02 1.14331e+02 2.03364e-04 DD step 87679999 load imb.: force 21.2% Step Time Lambda 87680000 1753600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05588e+03 1.17468e+04 1.38104e+01 4.47457e+01 -8.94737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36224e+04 -1.49388e+04 -1.23174e+05 3.03708e+04 -9.28029e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 1.63411e+01 1.93222e-04 DD step 87684999 load imb.: force 26.0% Step Time Lambda 87685000 1753700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07307e+03 1.20159e+04 1.03986e+01 7.95482e+01 -8.95715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37846e+04 -1.49331e+04 -1.23110e+05 3.06693e+04 -9.24410e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 -8.99296e+01 1.94236e-04 DD step 87689999 load imb.: force 21.6% Step Time Lambda 87690000 1753800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02298e+03 1.18893e+04 1.94189e+01 8.07687e+01 -8.86826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40996e+04 -1.50228e+04 -1.22793e+05 3.07879e+04 -9.20046e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 4.30324e+00 2.05559e-04 DD step 87694999 load imb.: force 19.6% Step Time Lambda 87695000 1753900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05495e+03 1.19057e+04 1.93674e+01 6.54674e+01 -8.95878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39481e+04 -1.49387e+04 -1.23429e+05 3.06712e+04 -9.27580e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 1.88101e+00 1.92880e-04 DD step 87699999 load imb.: force 23.1% Step Time Lambda 87700000 1754000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17616e+03 1.19807e+04 1.87805e+01 4.37368e+01 -8.97124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39688e+04 -1.50299e+04 -1.23492e+05 3.04717e+04 -9.30201e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 5.12930e+01 1.91536e-04 DD step 87704999 load imb.: force 20.1% Step Time Lambda 87705000 1754100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05809e+03 1.17991e+04 2.79779e+01 5.57535e+01 -8.96895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35344e+04 -1.50083e+04 -1.23291e+05 2.98766e+04 -9.34147e+04 Temperature Pressure (bar) Constr. rmsd 2.92614e+02 5.17801e+01 1.93768e-04 DD step 87709999 load imb.: force 21.1% Step Time Lambda 87710000 1754200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01571e+03 1.19851e+04 1.74360e+01 8.67448e+01 -8.89216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.51882e+04 -1.23095e+05 3.06866e+04 -9.24083e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 -1.70058e+01 2.00081e-04 DD step 87714999 load imb.: force 20.1% Step Time Lambda 87715000 1754300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89369e+03 1.19395e+04 8.48324e+00 4.94794e+01 -8.88146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42729e+04 -1.50706e+04 -1.23267e+05 3.08985e+04 -9.23685e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 1.38124e+01 1.96302e-04 DD step 87719999 load imb.: force 23.9% Step Time Lambda 87720000 1754400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08334e+03 1.19401e+04 1.05832e+01 5.86651e+01 -8.88887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39118e+04 -1.50375e+04 -1.22745e+05 3.07552e+04 -9.19901e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 -7.31370e+01 1.92678e-04 DD step 87724999 load imb.: force 22.5% Step Time Lambda 87725000 1754500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75320e+03 1.17783e+04 1.64250e+01 4.86780e+01 -8.97036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37415e+04 -1.49475e+04 -1.23796e+05 3.08384e+04 -9.29577e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 4.28221e+01 1.88834e-04 DD step 87729999 load imb.: force 22.1% Step Time Lambda 87730000 1754600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08969e+03 1.19952e+04 1.68596e+01 6.14944e+01 -8.90750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39229e+04 -1.50386e+04 -1.22873e+05 3.07411e+04 -9.21322e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 -7.03360e+01 1.93866e-04 DD step 87734999 load imb.: force 21.3% Step Time Lambda 87735000 1754700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06333e+03 1.17681e+04 1.29892e+01 6.07166e+01 -9.00702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30537e+04 -1.50236e+04 -1.23242e+05 3.09380e+04 -9.23044e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 5.59922e+01 2.00615e-04 DD step 87739999 load imb.: force 23.6% Step Time Lambda 87740000 1754800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21053e+03 1.17769e+04 2.22811e+01 5.31235e+01 -8.91737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41302e+04 -1.49944e+04 -1.23235e+05 3.06980e+04 -9.25375e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 3.30653e+01 1.99068e-04 DD step 87744999 load imb.: force 24.0% Step Time Lambda 87745000 1754900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98197e+03 1.22133e+04 9.37560e+00 4.65197e+01 -8.92065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44816e+04 -1.50143e+04 -1.23451e+05 3.07322e+04 -9.27190e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -3.25548e+01 1.97163e-04 Writing checkpoint, step 87745040 at Fri Apr 3 14:08:43 2015 DD step 87749999 load imb.: force 23.8% Step Time Lambda 87750000 1755000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99300e+03 1.21795e+04 1.40993e+01 7.13339e+01 -8.91023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42923e+04 -1.51448e+04 -1.23281e+05 3.02788e+04 -9.30025e+04 Temperature Pressure (bar) Constr. rmsd 2.96554e+02 -3.30568e+01 1.95767e-04 DD step 87754999 load imb.: force 23.0% Step Time Lambda 87755000 1755100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12474e+03 1.17879e+04 3.63405e+01 4.94844e+01 -8.92281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38464e+04 -1.48760e+04 -1.22952e+05 3.08836e+04 -9.20684e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 -2.90730e+01 2.01393e-04 DD step 87759999 load imb.: force 23.8% Step Time Lambda 87760000 1755200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15974e+03 1.21018e+04 2.62416e+01 7.38058e+01 -8.87781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39674e+04 -1.51325e+04 -1.22516e+05 3.09606e+04 -9.15559e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 2.56849e+01 2.06583e-04 DD step 87764999 load imb.: force 23.2% Step Time Lambda 87765000 1755300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15530e+03 1.18418e+04 3.25714e+01 9.10004e+01 -8.87295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39120e+04 -1.51538e+04 -1.22675e+05 3.05082e+04 -9.21664e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 1.39687e+02 1.91117e-04 DD step 87769999 load imb.: force 24.9% Step Time Lambda 87770000 1755400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20183e+03 1.20929e+04 1.74570e+01 9.37575e+01 -8.88422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.52218e+04 -1.23432e+05 3.04374e+04 -9.29943e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 3.04710e+01 1.95772e-04 DD step 87774999 load imb.: force 22.3% Step Time Lambda 87775000 1755500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07610e+03 1.19416e+04 2.14782e+01 6.28747e+01 -8.90399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37046e+04 -1.50209e+04 -1.22663e+05 3.08992e+04 -9.17641e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 2.17784e+01 1.92172e-04 DD step 87779999 load imb.: force 21.9% Step Time Lambda 87780000 1755600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14505e+03 1.18595e+04 1.87243e+01 5.92498e+01 -8.92511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39162e+04 -1.48960e+04 -1.22981e+05 2.99488e+04 -9.30320e+04 Temperature Pressure (bar) Constr. rmsd 2.93321e+02 -3.65243e+01 1.93786e-04 DD step 87784999 load imb.: force 21.0% Step Time Lambda 87785000 1755700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01441e+03 1.18581e+04 3.16213e+01 5.04378e+01 -8.88191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40922e+04 -1.50644e+04 -1.23021e+05 3.08568e+04 -9.21643e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 8.15028e+01 2.05875e-04 DD step 87789999 load imb.: force 22.6% Step Time Lambda 87790000 1755800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98221e+03 1.18662e+04 9.52856e+00 6.08663e+01 -8.90429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38336e+04 -1.51653e+04 -1.23123e+05 3.09007e+04 -9.22223e+04 Temperature Pressure (bar) Constr. rmsd 3.02644e+02 -2.12513e+01 2.07340e-04 DD step 87794999 load imb.: force 21.2% Step Time Lambda 87795000 1755900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95106e+03 1.20209e+04 1.21911e+01 5.94725e+01 -8.89189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48725e+04 -1.50349e+04 -1.23783e+05 3.04896e+04 -9.32931e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 2.31126e+01 1.99250e-04 DD step 87799999 load imb.: force 22.0% Step Time Lambda 87800000 1756000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15763e+03 1.19955e+04 1.05831e+01 3.99015e+01 -8.92817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41568e+04 -1.50652e+04 -1.23300e+05 3.03101e+04 -9.29900e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 7.65323e+01 1.98659e-04 DD step 87804999 load imb.: force 23.1% Step Time Lambda 87805000 1756100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06654e+03 1.20111e+04 9.75182e+00 6.15646e+01 -8.94708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41028e+04 -1.50944e+04 -1.23519e+05 3.04500e+04 -9.30689e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 -8.32461e+01 1.97907e-04 DD step 87809999 load imb.: force 19.3% Step Time Lambda 87810000 1756200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90161e+03 1.19571e+04 1.34512e+01 7.25737e+01 -8.92510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44821e+04 -1.49496e+04 -1.23738e+05 3.06080e+04 -9.31300e+04 Temperature Pressure (bar) Constr. rmsd 2.99778e+02 2.78650e+01 2.01319e-04 DD step 87814999 load imb.: force 23.7% Step Time Lambda 87815000 1756300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90069e+03 1.19674e+04 1.60504e+01 4.40792e+01 -8.93275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45267e+04 -1.51241e+04 -1.24050e+05 3.06089e+04 -9.34411e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 3.87365e+01 1.99097e-04 DD step 87819999 load imb.: force 21.8% Step Time Lambda 87820000 1756400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04046e+03 1.21001e+04 1.70479e+01 6.17156e+01 -8.91566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46275e+04 -1.52294e+04 -1.23794e+05 3.05517e+04 -9.32424e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 -1.47228e-01 1.94965e-04 DD step 87824999 load imb.: force 21.6% Step Time Lambda 87825000 1756500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02196e+03 1.17669e+04 1.62433e+01 6.00734e+01 -8.96351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39301e+04 -1.48804e+04 -1.23580e+05 3.05343e+04 -9.30460e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 -1.71655e+01 2.00167e-04 DD step 87829999 load imb.: force 21.6% Step Time Lambda 87830000 1756600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88847e+03 1.19417e+04 2.35421e+01 4.71992e+01 -8.97272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42156e+04 -1.50747e+04 -1.24117e+05 3.02236e+04 -9.38930e+04 Temperature Pressure (bar) Constr. rmsd 2.96013e+02 3.31744e+01 1.85062e-04 DD step 87834999 load imb.: force 22.7% Step Time Lambda 87835000 1756700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95476e+03 1.18086e+04 2.14282e+01 5.70910e+01 -8.91078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.48030e+04 -1.23360e+05 3.04816e+04 -9.28785e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 9.34432e+01 2.02645e-04 DD step 87839999 load imb.: force 19.5% Step Time Lambda 87840000 1756800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14456e+03 1.20251e+04 1.59183e+01 6.77072e+01 -8.90311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44422e+04 -1.51294e+04 -1.23349e+05 3.10898e+04 -9.22597e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 1.00584e+01 1.96351e-04 DD step 87844999 load imb.: force 22.1% Step Time Lambda 87845000 1756900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26595e+03 1.17427e+04 1.34949e+01 4.56679e+01 -8.92015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39557e+04 -1.52053e+04 -1.23295e+05 3.10801e+04 -9.22146e+04 Temperature Pressure (bar) Constr. rmsd 3.04401e+02 1.95859e+01 2.06513e-04 DD step 87849999 load imb.: force 23.7% Step Time Lambda 87850000 1757000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14041e+03 1.18290e+04 1.42923e+01 6.24685e+01 -8.95814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38216e+04 -1.50792e+04 -1.23436e+05 3.06325e+04 -9.28035e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 -5.95346e-01 1.90823e-04 DD step 87854999 load imb.: force 22.9% Step Time Lambda 87855000 1757100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90455e+03 1.18623e+04 2.55975e+01 6.91976e+01 -8.98730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36087e+04 -1.48690e+04 -1.23489e+05 3.05523e+04 -9.29368e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 -5.89309e+01 1.96271e-04 DD step 87859999 load imb.: force 23.5% Step Time Lambda 87860000 1757200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16783e+03 1.17476e+04 2.10556e+01 6.79988e+01 -8.93601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38129e+04 -1.50166e+04 -1.23185e+05 3.05493e+04 -9.26358e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 7.09462e+01 2.01587e-04 DD step 87864999 load imb.: force 20.4% Step Time Lambda 87865000 1757300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06559e+03 1.19024e+04 1.24568e+01 5.16403e+01 -8.90474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41626e+04 -1.50584e+04 -1.23236e+05 3.06820e+04 -9.25544e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -1.22004e+01 2.05899e-04 DD step 87869999 load imb.: force 23.4% Step Time Lambda 87870000 1757400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99332e+03 1.19002e+04 1.17970e+01 6.47083e+01 -8.94624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42156e+04 -1.49622e+04 -1.23670e+05 3.06247e+04 -9.30454e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 4.77103e+01 1.94627e-04 DD step 87874999 load imb.: force 22.1% Step Time Lambda 87875000 1757500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19446e+03 1.18965e+04 2.06311e+01 3.90827e+01 -8.94836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43190e+04 -1.51005e+04 -1.23752e+05 3.08437e+04 -9.29087e+04 Temperature Pressure (bar) Constr. rmsd 3.02086e+02 1.53303e+01 1.96893e-04 DD step 87879999 load imb.: force 25.4% Step Time Lambda 87880000 1757600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02288e+03 1.17361e+04 9.34890e+00 5.59504e+01 -8.94696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40665e+04 -1.49601e+04 -1.23672e+05 3.03318e+04 -9.33400e+04 Temperature Pressure (bar) Constr. rmsd 2.97073e+02 -7.16286e+01 1.95917e-04 DD step 87884999 load imb.: force 20.8% Step Time Lambda 87885000 1757700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99157e+03 1.19088e+04 2.01326e+01 7.30883e+01 -8.91982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42068e+04 -1.50465e+04 -1.23458e+05 3.03138e+04 -9.31442e+04 Temperature Pressure (bar) Constr. rmsd 2.96897e+02 -1.08573e+02 1.84897e-04 DD step 87889999 load imb.: force 21.1% Step Time Lambda 87890000 1757800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22515e+03 1.20236e+04 1.35914e+01 4.17050e+01 -8.92385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42582e+04 -1.53103e+04 -1.23503e+05 3.10403e+04 -9.24626e+04 Temperature Pressure (bar) Constr. rmsd 3.04012e+02 4.96179e+01 1.99207e-04 DD step 87894999 load imb.: force 20.4% Step Time Lambda 87895000 1757900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17438e+03 1.19497e+04 1.62210e+01 6.25975e+01 -8.97958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43262e+04 -1.51596e+04 -1.24079e+05 3.05821e+04 -9.34966e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 -3.77221e+01 1.92365e-04 DD step 87899999 load imb.: force 22.3% Step Time Lambda 87900000 1758000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09759e+03 1.17306e+04 1.30546e+01 7.55867e+01 -8.93613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37493e+04 -1.49513e+04 -1.23145e+05 3.07161e+04 -9.24290e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 9.51928e+00 2.01524e-04 DD step 87904999 load imb.: force 21.6% Step Time Lambda 87905000 1758100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12206e+03 1.19060e+04 1.08419e+01 6.59086e+01 -8.93354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41326e+04 -1.49648e+04 -1.23328e+05 3.06459e+04 -9.26822e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 5.13337e+01 2.03331e-04 DD step 87909999 load imb.: force 22.6% Step Time Lambda 87910000 1758200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02934e+03 1.20901e+04 3.36869e+01 5.60323e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40203e+04 -1.50851e+04 -1.23000e+05 3.08430e+04 -9.21574e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 -1.34007e+01 1.96013e-04 DD step 87914999 load imb.: force 20.4% Step Time Lambda 87915000 1758300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21509e+03 1.21565e+04 2.93311e+01 5.38191e+01 -8.93199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.52307e+04 -1.23506e+05 3.09489e+04 -9.25569e+04 Temperature Pressure (bar) Constr. rmsd 3.03117e+02 2.70405e+01 1.91743e-04 DD step 87919999 load imb.: force 21.8% Step Time Lambda 87920000 1758400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06369e+03 1.17479e+04 1.61349e+01 5.34682e+01 -8.90626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32630e+04 -1.49066e+04 -1.22351e+05 3.04588e+04 -9.18923e+04 Temperature Pressure (bar) Constr. rmsd 2.98316e+02 -5.61407e+00 1.92410e-04 DD step 87924999 load imb.: force 21.9% Step Time Lambda 87925000 1758500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90044e+03 1.19042e+04 1.35163e+01 3.86558e+01 -8.96817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37586e+04 -1.49275e+04 -1.23511e+05 3.12120e+04 -9.22991e+04 Temperature Pressure (bar) Constr. rmsd 3.05694e+02 -1.06052e+02 2.01735e-04 DD step 87929999 load imb.: force 20.5% Step Time Lambda 87930000 1758600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22929e+03 1.15663e+04 1.60030e+01 1.00328e+02 -8.92405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32032e+04 -1.49951e+04 -1.22527e+05 3.10936e+04 -9.14333e+04 Temperature Pressure (bar) Constr. rmsd 3.04534e+02 2.70027e+01 1.90783e-04 DD step 87934999 load imb.: force 22.4% Step Time Lambda 87935000 1758700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17184e+03 1.17697e+04 7.74714e+00 5.87501e+01 -8.92105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39373e+04 -1.49539e+04 -1.23094e+05 3.07869e+04 -9.23067e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 8.28759e+01 1.97230e-04 DD step 87939999 load imb.: force 23.8% Step Time Lambda 87940000 1758800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89986e+03 1.19603e+04 1.76875e+01 3.98571e+01 -8.92098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36941e+04 -1.49977e+04 -1.22984e+05 3.02583e+04 -9.27256e+04 Temperature Pressure (bar) Constr. rmsd 2.96353e+02 3.57780e+01 1.86998e-04 DD step 87944999 load imb.: force 23.3% Step Time Lambda 87945000 1758900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18286e+03 1.17697e+04 1.31203e+01 7.17263e+01 -8.93460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37282e+04 -1.48731e+04 -1.22910e+05 3.02493e+04 -9.26606e+04 Temperature Pressure (bar) Constr. rmsd 2.96265e+02 5.24861e+01 1.90876e-04 DD step 87949999 load imb.: force 23.2% Step Time Lambda 87950000 1759000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12753e+03 1.17347e+04 3.23651e+01 6.10781e+01 -8.98225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32797e+04 -1.49206e+04 -1.23067e+05 3.04432e+04 -9.26239e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 -5.29969e+01 1.86676e-04 DD step 87954999 load imb.: force 24.7% Step Time Lambda 87955000 1759100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08564e+03 1.18561e+04 1.27272e+01 6.17465e+01 -8.88913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34073e+04 -1.50179e+04 -1.22300e+05 3.07579e+04 -9.15423e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 -1.03717e+02 2.06352e-04 DD step 87959999 load imb.: force 22.6% Step Time Lambda 87960000 1759200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07240e+03 1.21309e+04 1.41113e+01 6.03423e+01 -8.91623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40859e+04 -1.51046e+04 -1.23075e+05 3.11753e+04 -9.18997e+04 Temperature Pressure (bar) Constr. rmsd 3.05334e+02 -9.97318e+01 1.96004e-04 DD step 87964999 load imb.: force 20.8% Step Time Lambda 87965000 1759300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00085e+03 1.19003e+04 1.12770e+01 3.99237e+01 -8.92433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40979e+04 -1.49924e+04 -1.23381e+05 3.07595e+04 -9.26217e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 5.49926e+01 2.10457e-04 DD step 87969999 load imb.: force 25.2% Step Time Lambda 87970000 1759400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79684e+03 1.19173e+04 2.03729e+01 5.16067e+01 -8.91055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38305e+04 -1.50695e+04 -1.23219e+05 3.05411e+04 -9.26783e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 -8.47103e+01 1.92370e-04 DD step 87974999 load imb.: force 21.9% Step Time Lambda 87975000 1759500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99130e+03 1.20419e+04 1.78966e+01 5.73142e+01 -8.90472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41468e+04 -1.51195e+04 -1.23205e+05 3.09481e+04 -9.22570e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 -6.24911e+01 1.99464e-04 DD step 87979999 load imb.: force 21.7% Step Time Lambda 87980000 1759600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12530e+03 1.20074e+04 1.21980e+01 6.21357e+01 -8.90764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38210e+04 -1.49569e+04 -1.22647e+05 3.10024e+04 -9.16447e+04 Temperature Pressure (bar) Constr. rmsd 3.03641e+02 -8.46459e+01 1.99848e-04 DD step 87984999 load imb.: force 22.8% Step Time Lambda 87985000 1759700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79892e+03 1.18119e+04 7.47001e+00 5.07232e+01 -8.94310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38719e+04 -1.48928e+04 -1.23527e+05 3.06583e+04 -9.28684e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 1.30240e+01 2.01503e-04 DD step 87989999 load imb.: force 21.0% Step Time Lambda 87990000 1759800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04792e+03 1.19045e+04 1.06898e+01 5.09289e+01 -8.91041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38199e+04 -1.50535e+04 -1.22963e+05 3.05813e+04 -9.23821e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 2.27135e+01 2.04215e-04 DD step 87994999 load imb.: force 22.3% Step Time Lambda 87995000 1759900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06441e+03 1.20247e+04 1.97940e+01 7.13463e+01 -8.97006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39842e+04 -1.51461e+04 -1.23651e+05 3.12947e+04 -9.23559e+04 Temperature Pressure (bar) Constr. rmsd 3.06503e+02 2.39630e+01 1.87026e-04 DD step 87999999 load imb.: force 21.9% Step Time Lambda 88000000 1760000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87512e+03 1.18056e+04 1.72768e+01 4.83848e+01 -8.91626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.50547e+04 -1.23459e+05 3.01758e+04 -9.32831e+04 Temperature Pressure (bar) Constr. rmsd 2.95545e+02 2.58036e+01 1.87838e-04 DD step 88004999 load imb.: force 21.7% Step Time Lambda 88005000 1760100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07378e+03 1.18117e+04 6.81318e+00 7.47814e+01 -8.98682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39145e+04 -1.50092e+04 -1.23825e+05 3.08142e+04 -9.30107e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 9.82605e+01 2.04245e-04 DD step 88009999 load imb.: force 19.5% Step Time Lambda 88010000 1760200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06222e+03 1.17522e+04 1.92551e+01 5.31299e+01 -8.95310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40780e+04 -1.49543e+04 -1.23677e+05 3.02009e+04 -9.34756e+04 Temperature Pressure (bar) Constr. rmsd 2.95791e+02 8.61121e+01 1.91858e-04 DD step 88014999 load imb.: force 20.9% Step Time Lambda 88015000 1760300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96368e+03 1.18179e+04 1.92558e+01 5.34628e+01 -8.93491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34281e+04 -1.49814e+04 -1.22904e+05 3.07647e+04 -9.21396e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 -5.85049e+01 1.99582e-04 DD step 88019999 load imb.: force 21.8% Step Time Lambda 88020000 1760400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01894e+03 1.20033e+04 1.58659e+01 6.72132e+01 -8.86355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42250e+04 -1.51122e+04 -1.22867e+05 3.05472e+04 -9.23202e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -3.31690e+01 2.09852e-04 DD step 88024999 load imb.: force 22.4% Step Time Lambda 88025000 1760500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10194e+03 1.18581e+04 1.82447e+01 6.65850e+01 -8.90012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42847e+04 -1.50268e+04 -1.23268e+05 3.05497e+04 -9.27180e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -3.75075e+01 1.98547e-04 DD step 88029999 load imb.: force 23.2% Step Time Lambda 88030000 1760600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96628e+03 1.18530e+04 1.64647e+01 6.95239e+01 -8.92730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37306e+04 -1.49311e+04 -1.23029e+05 3.03263e+04 -9.27032e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 -5.57592e+01 1.99487e-04 DD step 88034999 load imb.: force 23.9% Step Time Lambda 88035000 1760700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17525e+03 1.16171e+04 1.56274e+01 6.84435e+01 -8.95318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34733e+04 -1.49849e+04 -1.23114e+05 3.06027e+04 -9.25108e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 -4.22745e+01 1.83359e-04 DD step 88039999 load imb.: force 22.3% Step Time Lambda 88040000 1760800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26286e+03 1.20385e+04 2.15126e+01 4.77249e+01 -8.91363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41224e+04 -1.50908e+04 -1.22979e+05 3.08191e+04 -9.21599e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 2.51242e+01 1.92284e-04 DD step 88044999 load imb.: force 23.7% Step Time Lambda 88045000 1760900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94668e+03 1.17356e+04 8.53869e+00 7.23710e+01 -8.92914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38252e+04 -1.47969e+04 -1.23150e+05 3.11966e+04 -9.19537e+04 Temperature Pressure (bar) Constr. rmsd 3.05543e+02 -1.34034e+01 2.07057e-04 DD step 88049999 load imb.: force 22.1% Step Time Lambda 88050000 1761000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04471e+03 1.18927e+04 8.00888e+00 6.62488e+01 -8.87253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39378e+04 -1.50006e+04 -1.22652e+05 3.07406e+04 -9.19115e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 5.27976e+00 1.97910e-04 DD step 88054999 load imb.: force 22.9% Step Time Lambda 88055000 1761100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07170e+03 1.18462e+04 1.11482e+01 5.23745e+01 -8.95512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38308e+04 -1.49626e+04 -1.23363e+05 3.05924e+04 -9.27708e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 -6.78832e+01 1.97743e-04 DD step 88059999 load imb.: force 25.9% Step Time Lambda 88060000 1761200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06719e+03 1.19667e+04 8.34580e+00 5.08786e+01 -8.92104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44783e+04 -1.51007e+04 -1.23696e+05 3.01731e+04 -9.35232e+04 Temperature Pressure (bar) Constr. rmsd 2.95518e+02 1.95246e+01 1.88797e-04 DD step 88064999 load imb.: force 20.9% Step Time Lambda 88065000 1761300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28718e+03 1.18300e+04 1.15083e+01 5.88681e+01 -8.94771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37970e+04 -1.51473e+04 -1.23234e+05 3.04455e+04 -9.27883e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 8.01357e+01 1.94303e-04 DD step 88069999 load imb.: force 23.8% Step Time Lambda 88070000 1761400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06821e+03 1.18595e+04 3.04783e+01 6.69408e+01 -8.92115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42299e+04 -1.49544e+04 -1.23371e+05 3.08542e+04 -9.25164e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 -6.59590e+01 1.91101e-04 DD step 88074999 load imb.: force 23.2% Step Time Lambda 88075000 1761500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90577e+03 1.18780e+04 1.94204e+01 5.39550e+01 -8.92999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.50245e+04 -1.24050e+05 3.07129e+04 -9.33375e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 -1.19510e+01 1.92761e-04 DD step 88079999 load imb.: force 20.3% Step Time Lambda 88080000 1761600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05235e+03 1.18742e+04 1.85384e+01 4.43443e+01 -8.95795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35504e+04 -1.50914e+04 -1.23232e+05 3.07590e+04 -9.24729e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 -1.89127e+01 2.13971e-04 DD step 88084999 load imb.: force 23.3% Step Time Lambda 88085000 1761700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27644e+03 1.18421e+04 1.75678e+01 6.83247e+01 -8.97625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34263e+04 -1.49096e+04 -1.22894e+05 3.05921e+04 -9.23019e+04 Temperature Pressure (bar) Constr. rmsd 2.99622e+02 7.76786e+01 1.86403e-04 DD step 88089999 load imb.: force 20.3% Step Time Lambda 88090000 1761800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10164e+03 1.19651e+04 1.99496e+01 7.63001e+01 -8.98585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41579e+04 -1.51295e+04 -1.23983e+05 3.05948e+04 -9.33881e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 5.33727e+01 1.98558e-04 DD step 88094999 load imb.: force 21.8% Step Time Lambda 88095000 1761900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04060e+03 1.19787e+04 1.18770e+01 4.65894e+01 -8.92212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39147e+04 -1.50062e+04 -1.23064e+05 3.05854e+04 -9.24790e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 8.74542e+01 2.01866e-04 DD step 88099999 load imb.: force 23.2% Step Time Lambda 88100000 1762000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11102e+03 1.19490e+04 2.70011e+01 7.16408e+01 -8.90803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37518e+04 -1.50909e+04 -1.22764e+05 3.07245e+04 -9.20399e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 -5.35614e+01 2.12540e-04 DD step 88104999 load imb.: force 21.2% Step Time Lambda 88105000 1762100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13676e+03 1.18152e+04 2.21575e+01 5.51052e+01 -8.98610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33850e+04 -1.49121e+04 -1.23129e+05 3.08638e+04 -9.22652e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 4.06924e+01 2.05892e-04 DD step 88109999 load imb.: force 19.8% Step Time Lambda 88110000 1762200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95640e+03 1.17201e+04 1.94017e+01 6.53054e+01 -8.99180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39094e+04 -1.49522e+04 -1.24018e+05 3.03492e+04 -9.36692e+04 Temperature Pressure (bar) Constr. rmsd 2.97243e+02 -4.24585e+01 1.92939e-04 DD step 88114999 load imb.: force 23.8% Step Time Lambda 88115000 1762300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23924e+03 1.18101e+04 2.35365e+01 7.57929e+01 -8.92655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41342e+04 -1.49952e+04 -1.23246e+05 3.00366e+04 -9.32096e+04 Temperature Pressure (bar) Constr. rmsd 2.94182e+02 -1.42248e+02 1.97339e-04 DD step 88119999 load imb.: force 23.9% Step Time Lambda 88120000 1762400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07937e+03 1.19102e+04 2.22508e+01 4.02962e+01 -8.95208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41386e+04 -1.50491e+04 -1.23656e+05 3.05132e+04 -9.31433e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 -4.94575e+01 1.98824e-04 DD step 88124999 load imb.: force 22.7% Step Time Lambda 88125000 1762500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00917e+03 1.16999e+04 2.08478e+01 6.14439e+01 -8.96040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35541e+04 -1.48824e+04 -1.23249e+05 3.04238e+04 -9.28252e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 3.75398e+01 1.90787e-04 DD step 88129999 load imb.: force 23.0% Step Time Lambda 88130000 1762600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97262e+03 1.18351e+04 3.28325e+01 6.22458e+01 -9.00295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35279e+04 -1.49651e+04 -1.23620e+05 3.05202e+04 -9.30995e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 1.14060e+02 1.94058e-04 DD step 88134999 load imb.: force 22.9% Step Time Lambda 88135000 1762700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98011e+03 1.20211e+04 2.07722e+01 5.22729e+01 -8.93319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.49694e+04 -1.23417e+05 3.04588e+04 -9.29579e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 4.84389e+01 1.83892e-04 DD step 88139999 load imb.: force 23.3% Step Time Lambda 88140000 1762800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14102e+03 1.20517e+04 2.20463e+01 6.53270e+01 -8.95923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42495e+04 -1.50838e+04 -1.23646e+05 3.07889e+04 -9.28567e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -4.29850e+01 1.88422e-04 DD step 88144999 load imb.: force 25.3% Step Time Lambda 88145000 1762900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08146e+03 1.18551e+04 1.40447e+01 5.85325e+01 -8.90567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46495e+04 -1.50698e+04 -1.23767e+05 3.07347e+04 -9.30323e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 9.41158e+01 1.94072e-04 DD step 88149999 load imb.: force 22.9% Step Time Lambda 88150000 1763000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87609e+03 1.20418e+04 1.99408e+01 4.25821e+01 -8.88586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38202e+04 -1.50772e+04 -1.22776e+05 3.08864e+04 -9.18892e+04 Temperature Pressure (bar) Constr. rmsd 3.02505e+02 -3.91109e+01 2.06349e-04 DD step 88154999 load imb.: force 27.3% Step Time Lambda 88155000 1763100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90119e+03 1.15439e+04 1.57417e+01 5.15227e+01 -8.91395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32654e+04 -1.48575e+04 -1.22750e+05 3.05994e+04 -9.21507e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 -3.25998e+01 1.86381e-04 DD step 88159999 load imb.: force 23.3% Step Time Lambda 88160000 1763200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96610e+03 1.19945e+04 1.96499e+01 6.42308e+01 -8.94899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43085e+04 -1.51364e+04 -1.23890e+05 3.02446e+04 -9.36458e+04 Temperature Pressure (bar) Constr. rmsd 2.96219e+02 -7.68173e+01 1.97489e-04 DD step 88164999 load imb.: force 20.3% Step Time Lambda 88165000 1763300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13566e+03 1.18239e+04 1.35834e+01 3.94048e+01 -8.92823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37763e+04 -1.49364e+04 -1.22982e+05 3.05757e+04 -9.24067e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 -2.73631e+01 1.87347e-04 DD step 88169999 load imb.: force 23.5% Step Time Lambda 88170000 1763400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27016e+03 1.21117e+04 2.15296e+01 5.73077e+01 -8.92136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45485e+04 -1.52810e+04 -1.23582e+05 3.07204e+04 -9.28620e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 -2.18981e+01 2.02988e-04 DD step 88174999 load imb.: force 21.9% Step Time Lambda 88175000 1763500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11395e+03 1.19156e+04 1.00220e+01 5.86347e+01 -8.93374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36648e+04 -1.49535e+04 -1.22857e+05 3.04899e+04 -9.23676e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 -3.91571e+01 1.93405e-04 DD step 88179999 load imb.: force 21.6% Step Time Lambda 88180000 1763600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07730e+03 1.20004e+04 1.64928e+01 6.26912e+01 -8.93740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36634e+04 -1.50582e+04 -1.22939e+05 3.04394e+04 -9.24993e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 -9.39807e+01 1.91594e-04 DD step 88184999 load imb.: force 23.4% Step Time Lambda 88185000 1763700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16127e+03 1.17178e+04 2.80629e+01 5.64185e+01 -8.93550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37165e+04 -1.49747e+04 -1.23083e+05 3.08927e+04 -9.21899e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 -3.23763e+01 1.94593e-04 DD step 88189999 load imb.: force 23.1% Step Time Lambda 88190000 1763800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01471e+03 1.18810e+04 6.32205e+00 4.74349e+01 -8.93942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41658e+04 -1.51004e+04 -1.23711e+05 3.07683e+04 -9.29425e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 1.58096e+01 2.06886e-04 DD step 88194999 load imb.: force 24.1% Step Time Lambda 88195000 1763900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00829e+03 1.19109e+04 1.99078e+01 4.79785e+01 -8.93915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37076e+04 -1.49038e+04 -1.23016e+05 3.07951e+04 -9.22208e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 -5.72821e+01 1.90139e-04 DD step 88199999 load imb.: force 22.2% Step Time Lambda 88200000 1764000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19118e+03 1.19466e+04 1.98733e+01 5.07043e+01 -8.89542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39699e+04 -1.51120e+04 -1.22828e+05 3.04406e+04 -9.23872e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 6.50706e+00 1.96704e-04 Writing checkpoint, step 88202745 at Fri Apr 3 14:23:43 2015 DD step 88204999 load imb.: force 27.9% Step Time Lambda 88205000 1764100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04057e+03 1.20405e+04 3.08033e+01 5.28423e+01 -8.87342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37735e+04 -1.50639e+04 -1.22407e+05 3.07642e+04 -9.16427e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 -2.29031e+01 1.97028e-04 DD step 88209999 load imb.: force 22.5% Step Time Lambda 88210000 1764200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10676e+03 1.19095e+04 2.54289e+01 7.45227e+01 -8.94546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47224e+04 -1.51966e+04 -1.24257e+05 3.04668e+04 -9.37906e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 -2.60896e+01 2.00068e-04 DD step 88214999 load imb.: force 21.5% Step Time Lambda 88215000 1764300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08630e+03 1.18943e+04 1.44813e+01 5.96704e+01 -8.92123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43245e+04 -1.50100e+04 -1.23492e+05 3.04667e+04 -9.30254e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -1.81639e+00 2.05959e-04 DD step 88219999 load imb.: force 21.8% Step Time Lambda 88220000 1764400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16995e+03 1.18210e+04 1.93192e+01 6.32081e+01 -8.94759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34945e+04 -1.49957e+04 -1.22893e+05 3.05300e+04 -9.23626e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 -1.74919e+01 1.86401e-04 DD step 88224999 load imb.: force 24.0% Step Time Lambda 88225000 1764500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99898e+03 1.18559e+04 1.97911e+01 5.81992e+01 -8.90776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34472e+04 -1.49598e+04 -1.22552e+05 3.09576e+04 -9.15941e+04 Temperature Pressure (bar) Constr. rmsd 3.03202e+02 1.07628e+01 2.03362e-04 DD step 88229999 load imb.: force 22.8% Step Time Lambda 88230000 1764600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02567e+03 1.18955e+04 1.02868e+01 5.99930e+01 -8.97362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38489e+04 -1.49109e+04 -1.23505e+05 3.06530e+04 -9.28516e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 -1.13200e+02 1.97534e-04 DD step 88234999 load imb.: force 22.4% Step Time Lambda 88235000 1764700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03270e+03 1.17700e+04 1.55561e+01 5.80515e+01 -8.97035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36904e+04 -1.49152e+04 -1.23433e+05 2.98870e+04 -9.35458e+04 Temperature Pressure (bar) Constr. rmsd 2.92716e+02 6.73791e+00 1.90835e-04 DD step 88239999 load imb.: force 20.6% Step Time Lambda 88240000 1764800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08427e+03 1.17827e+04 1.59673e+01 5.03144e+01 -8.95173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36773e+04 -1.50404e+04 -1.23302e+05 3.03970e+04 -9.29047e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 6.20447e+01 1.99566e-04 DD step 88244999 load imb.: force 21.7% Step Time Lambda 88245000 1764900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06285e+03 1.17032e+04 9.85286e+00 7.67522e+01 -8.91116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34540e+04 -1.49935e+04 -1.22706e+05 3.08943e+04 -9.18122e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 1.59892e+01 2.02622e-04 DD step 88249999 load imb.: force 22.1% Step Time Lambda 88250000 1765000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99829e+03 1.17982e+04 1.50371e+01 5.66092e+01 -8.92965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37492e+04 -1.49438e+04 -1.23121e+05 3.10093e+04 -9.21121e+04 Temperature Pressure (bar) Constr. rmsd 3.03708e+02 -1.30361e+01 1.95811e-04 DD step 88254999 load imb.: force 21.6% Step Time Lambda 88255000 1765100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07280e+03 1.17463e+04 8.91786e+00 5.47339e+01 -8.93015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36641e+04 -1.50013e+04 -1.23084e+05 3.03724e+04 -9.27117e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 -3.94974e+01 1.94025e-04 DD step 88259999 load imb.: force 21.9% Step Time Lambda 88260000 1765200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91770e+03 1.18872e+04 1.75621e+01 6.14853e+01 -8.91467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40222e+04 -1.48435e+04 -1.23128e+05 3.05223e+04 -9.26060e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 -1.84410e+01 1.85003e-04 DD step 88264999 load imb.: force 24.2% Step Time Lambda 88265000 1765300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15279e+03 1.16698e+04 2.26024e+01 7.51415e+01 -8.86650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42304e+04 -1.50584e+04 -1.23034e+05 3.08489e+04 -9.21846e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 -1.68184e+01 1.94327e-04 DD step 88269999 load imb.: force 23.3% Step Time Lambda 88270000 1765400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03189e+03 1.18771e+04 1.23664e+01 4.02722e+01 -8.95805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33802e+04 -1.49911e+04 -1.22990e+05 3.07479e+04 -9.22422e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 2.16813e+01 2.04735e-04 DD step 88274999 load imb.: force 20.2% Step Time Lambda 88275000 1765500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05473e+03 1.20691e+04 1.46743e+01 5.69263e+01 -8.94077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39255e+04 -1.50245e+04 -1.23162e+05 3.06618e+04 -9.25005e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 4.38648e+01 1.86253e-04 DD step 88279999 load imb.: force 19.6% Step Time Lambda 88280000 1765600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06199e+03 1.18066e+04 3.67188e+01 5.63149e+01 -8.93136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38856e+04 -1.49370e+04 -1.23174e+05 3.01762e+04 -9.29983e+04 Temperature Pressure (bar) Constr. rmsd 2.95549e+02 1.21629e+01 1.85308e-04 DD step 88284999 load imb.: force 22.7% Step Time Lambda 88285000 1765700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17737e+03 1.20100e+04 3.12809e+01 9.06066e+01 -8.96974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40133e+04 -1.49833e+04 -1.23385e+05 3.07187e+04 -9.26661e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 3.06013e+01 1.96459e-04 DD step 88289999 load imb.: force 25.7% Step Time Lambda 88290000 1765800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05303e+03 1.19144e+04 1.00639e+01 4.63944e+01 -8.95255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38064e+04 -1.50131e+04 -1.23321e+05 3.04996e+04 -9.28215e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 2.08472e+01 1.90192e-04 DD step 88294999 load imb.: force 23.6% Step Time Lambda 88295000 1765900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08408e+03 1.18719e+04 1.34497e+01 9.02148e+01 -8.91703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45186e+04 -1.50772e+04 -1.23706e+05 3.06269e+04 -9.30795e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 -3.97256e+01 1.95520e-04 DD step 88299999 load imb.: force 22.3% Step Time Lambda 88300000 1766000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90488e+03 1.20049e+04 2.50786e+01 5.43921e+01 -8.95599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43146e+04 -1.51230e+04 -1.24008e+05 3.04403e+04 -9.35678e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 8.15206e+01 1.91686e-04 DD step 88304999 load imb.: force 23.4% Step Time Lambda 88305000 1766100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09045e+03 1.20136e+04 3.45379e+01 7.73982e+01 -8.89444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.49247e+04 -1.22678e+05 3.00527e+04 -9.26257e+04 Temperature Pressure (bar) Constr. rmsd 2.94339e+02 5.45862e+01 1.99907e-04 DD step 88309999 load imb.: force 21.8% Step Time Lambda 88310000 1766200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97561e+03 1.21932e+04 2.29794e+01 1.10264e+02 -8.89261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46726e+04 -1.51670e+04 -1.23464e+05 3.03727e+04 -9.30908e+04 Temperature Pressure (bar) Constr. rmsd 2.97474e+02 -2.58654e+01 1.96625e-04 DD step 88314999 load imb.: force 20.0% Step Time Lambda 88315000 1766300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08530e+03 1.18181e+04 2.89185e+01 5.91275e+01 -8.93519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42245e+04 -1.50733e+04 -1.23658e+05 3.09315e+04 -9.27268e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 -2.43352e-02 1.94782e-04 DD step 88319999 load imb.: force 20.3% Step Time Lambda 88320000 1766400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05251e+03 1.18146e+04 3.61223e+01 5.05724e+01 -8.99874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32750e+04 -1.50066e+04 -1.23315e+05 3.08162e+04 -9.24989e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 -6.65379e+01 1.97991e-04 DD step 88324999 load imb.: force 21.8% Step Time Lambda 88325000 1766500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02778e+03 1.18920e+04 2.30928e+01 4.37656e+01 -8.93497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42470e+04 -1.50568e+04 -1.23667e+05 3.10833e+04 -9.25836e+04 Temperature Pressure (bar) Constr. rmsd 3.04433e+02 -5.28499e+00 1.92821e-04 DD step 88329999 load imb.: force 24.5% Step Time Lambda 88330000 1766600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95740e+03 1.19604e+04 2.25390e+01 4.32923e+01 -8.94521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40000e+04 -1.51504e+04 -1.23619e+05 3.09062e+04 -9.27127e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 7.79900e+01 2.06649e-04 DD step 88334999 load imb.: force 20.5% Step Time Lambda 88335000 1766700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07552e+03 1.18741e+04 2.11920e+01 5.79697e+01 -8.91010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35632e+04 -1.51168e+04 -1.22752e+05 3.05998e+04 -9.21526e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 4.95023e+01 2.12625e-04 DD step 88339999 load imb.: force 25.8% Step Time Lambda 88340000 1766800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97674e+03 1.19491e+04 2.32512e+01 6.40659e+01 -8.90847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46214e+04 -1.51727e+04 -1.23866e+05 3.07861e+04 -9.30795e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 3.13023e+01 2.03029e-04 DD step 88344999 load imb.: force 20.3% Step Time Lambda 88345000 1766900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95659e+03 1.19179e+04 2.39852e+01 8.00793e+01 -8.94031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41111e+04 -1.49879e+04 -1.23524e+05 3.05970e+04 -9.29265e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 -3.15165e+01 2.13647e-04 DD step 88349999 load imb.: force 20.9% Step Time Lambda 88350000 1767000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14307e+03 1.17056e+04 2.43584e+01 3.47146e+01 -8.93498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37652e+04 -1.49761e+04 -1.23183e+05 3.06700e+04 -9.25133e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 3.02665e+01 1.92822e-04 DD step 88354999 load imb.: force 24.4% Step Time Lambda 88355000 1767100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01201e+03 1.17888e+04 1.99774e+01 7.28957e+01 -8.92177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41352e+04 -1.49239e+04 -1.23383e+05 3.04128e+04 -9.29703e+04 Temperature Pressure (bar) Constr. rmsd 2.97866e+02 1.41936e+01 1.83393e-04 DD step 88359999 load imb.: force 22.3% Step Time Lambda 88360000 1767200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11301e+03 1.19390e+04 1.74329e+01 5.45393e+01 -8.87697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41441e+04 -1.50667e+04 -1.22856e+05 3.08262e+04 -9.20302e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 -3.62318e+01 1.91704e-04 DD step 88364999 load imb.: force 24.6% Step Time Lambda 88365000 1767300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13834e+03 1.20722e+04 1.74582e+01 6.09137e+01 -8.87653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38142e+04 -1.50489e+04 -1.22339e+05 3.05936e+04 -9.17459e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -1.54931e+01 1.94366e-04 DD step 88369999 load imb.: force 21.7% Step Time Lambda 88370000 1767400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01913e+03 1.19899e+04 2.38669e+01 9.31321e+01 -8.97848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36810e+04 -1.49932e+04 -1.23333e+05 3.07243e+04 -9.26087e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -3.54598e+01 1.91104e-04 DD step 88374999 load imb.: force 22.9% Step Time Lambda 88375000 1767500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92878e+03 1.20313e+04 2.32541e+01 5.56052e+01 -8.84565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47505e+04 -1.51716e+04 -1.23340e+05 3.08645e+04 -9.24752e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 5.97010e+01 1.92219e-04 DD step 88379999 load imb.: force 22.5% Step Time Lambda 88380000 1767600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12389e+03 1.19321e+04 1.77975e+01 4.24702e+01 -8.93504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39201e+04 -1.50662e+04 -1.23220e+05 3.04877e+04 -9.27328e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 7.37953e+01 2.20342e-04 DD step 88384999 load imb.: force 21.5% Step Time Lambda 88385000 1767700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90649e+03 1.18292e+04 1.79682e+01 5.73206e+01 -8.91527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47038e+04 -1.50001e+04 -1.24046e+05 3.10292e+04 -9.30164e+04 Temperature Pressure (bar) Constr. rmsd 3.03904e+02 1.24148e+01 2.07761e-04 DD step 88389999 load imb.: force 25.1% Step Time Lambda 88390000 1767800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96754e+03 1.17822e+04 1.15334e+01 6.98594e+01 -8.89037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35878e+04 -1.49275e+04 -1.22588e+05 3.04053e+04 -9.21825e+04 Temperature Pressure (bar) Constr. rmsd 2.97793e+02 -8.61026e+01 1.93691e-04 DD step 88394999 load imb.: force 20.2% Step Time Lambda 88395000 1767900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96728e+03 1.19839e+04 1.55647e+01 4.47927e+01 -8.88570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37739e+04 -1.50534e+04 -1.22673e+05 3.06653e+04 -9.20074e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 1.07768e+01 2.12575e-04 DD step 88399999 load imb.: force 21.3% Step Time Lambda 88400000 1768000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07913e+03 1.18695e+04 1.74973e+01 7.74187e+01 -8.90873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41360e+04 -1.50432e+04 -1.23223e+05 3.10919e+04 -9.21310e+04 Temperature Pressure (bar) Constr. rmsd 3.04517e+02 -3.47997e+01 1.95491e-04 DD step 88404999 load imb.: force 20.7% Step Time Lambda 88405000 1768100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99751e+03 1.21125e+04 1.49460e+01 6.43949e+01 -8.93154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41934e+04 -1.49878e+04 -1.23307e+05 3.01629e+04 -9.31444e+04 Temperature Pressure (bar) Constr. rmsd 2.95419e+02 -5.79079e+00 1.99198e-04 DD step 88409999 load imb.: force 22.7% Step Time Lambda 88410000 1768200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23902e+03 1.17668e+04 1.88736e+01 6.37536e+01 -8.97019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30161e+04 -1.49923e+04 -1.22622e+05 3.08354e+04 -9.17864e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 -3.86430e+01 2.01569e-04 DD step 88414999 load imb.: force 24.8% Step Time Lambda 88415000 1768300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08084e+03 1.17412e+04 8.48337e+00 5.79269e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32507e+04 -1.48365e+04 -1.22594e+05 3.07973e+04 -9.17969e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 -1.65554e+01 2.05690e-04 DD step 88419999 load imb.: force 22.3% Step Time Lambda 88420000 1768400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94596e+03 1.18965e+04 1.22248e+01 5.03747e+01 -8.92706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39853e+04 -1.50119e+04 -1.23363e+05 3.05767e+04 -9.27859e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 -6.34732e+01 1.86836e-04 DD step 88424999 load imb.: force 21.5% Step Time Lambda 88425000 1768500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13510e+03 1.17616e+04 1.93644e+01 5.26163e+01 -8.97429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36976e+04 -1.49621e+04 -1.23434e+05 3.01517e+04 -9.32822e+04 Temperature Pressure (bar) Constr. rmsd 2.95309e+02 3.49521e+01 2.01066e-04 DD step 88429999 load imb.: force 22.5% Step Time Lambda 88430000 1768600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02716e+03 1.18796e+04 1.67775e+01 4.23169e+01 -8.88509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40105e+04 -1.50334e+04 -1.22929e+05 3.10743e+04 -9.18547e+04 Temperature Pressure (bar) Constr. rmsd 3.04346e+02 5.80865e+01 2.03713e-04 DD step 88434999 load imb.: force 22.2% Step Time Lambda 88435000 1768700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03339e+03 1.19743e+04 3.89781e+01 5.85648e+01 -8.93739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39935e+04 -1.50903e+04 -1.23352e+05 3.07011e+04 -9.26512e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -4.10317e+01 2.05328e-04 DD step 88439999 load imb.: force 24.1% Step Time Lambda 88440000 1768800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07158e+03 1.21260e+04 2.61723e+01 6.90526e+01 -8.91576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38763e+04 -1.51037e+04 -1.22845e+05 3.12073e+04 -9.16374e+04 Temperature Pressure (bar) Constr. rmsd 3.05648e+02 1.92199e+01 2.02381e-04 DD step 88444999 load imb.: force 22.3% Step Time Lambda 88445000 1768900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19355e+03 1.19205e+04 1.45955e+01 5.85369e+01 -8.89948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35997e+04 -1.50341e+04 -1.22441e+05 3.06231e+04 -9.18183e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -2.48352e+01 1.98077e-04 DD step 88449999 load imb.: force 24.6% Step Time Lambda 88450000 1769000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83514e+03 1.18245e+04 2.09973e+01 5.76777e+01 -8.93896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35036e+04 -1.48982e+04 -1.23053e+05 3.09486e+04 -9.21046e+04 Temperature Pressure (bar) Constr. rmsd 3.03114e+02 -3.30013e+01 2.02735e-04 DD step 88454999 load imb.: force 22.8% Step Time Lambda 88455000 1769100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09279e+03 1.17897e+04 1.94660e+01 5.38430e+01 -8.90074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36491e+04 -1.49957e+04 -1.22696e+05 3.06519e+04 -9.20444e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 4.57912e+01 1.93460e-04 DD step 88459999 load imb.: force 22.9% Step Time Lambda 88460000 1769200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99616e+03 1.18553e+04 9.26102e+00 5.86323e+01 -8.89749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35878e+04 -1.49556e+04 -1.22599e+05 3.08296e+04 -9.17694e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 3.16090e+01 1.96326e-04 DD step 88464999 load imb.: force 23.1% Step Time Lambda 88465000 1769300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93900e+03 1.18326e+04 9.75372e+00 3.73452e+01 -8.94436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36438e+04 -1.49586e+04 -1.23227e+05 3.09254e+04 -9.23020e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 -1.06180e+01 1.90808e-04 DD step 88469999 load imb.: force 20.1% Step Time Lambda 88470000 1769400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93282e+03 1.19740e+04 2.10220e+01 4.89822e+01 -8.85973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39297e+04 -1.48590e+04 -1.22409e+05 3.05454e+04 -9.18639e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 -4.00527e+01 1.92981e-04 DD step 88474999 load imb.: force 21.4% Step Time Lambda 88475000 1769500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16401e+03 1.18727e+04 1.42349e+01 4.32792e+01 -8.92562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34124e+04 -1.48413e+04 -1.22416e+05 3.02389e+04 -9.21767e+04 Temperature Pressure (bar) Constr. rmsd 2.96163e+02 -5.13141e+01 1.97235e-04 DD step 88479999 load imb.: force 24.5% Step Time Lambda 88480000 1769600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15154e+03 1.20975e+04 1.72519e+01 9.12269e+01 -8.90481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38141e+04 -1.51292e+04 -1.22634e+05 3.07247e+04 -9.19092e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 -2.99017e+01 1.97747e-04 DD step 88484999 load imb.: force 21.3% Step Time Lambda 88485000 1769700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11975e+03 1.20547e+04 1.38497e+01 4.90786e+01 -8.97103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39177e+04 -1.49810e+04 -1.23372e+05 3.08385e+04 -9.25332e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 4.32709e+01 1.97872e-04 DD step 88489999 load imb.: force 24.5% Step Time Lambda 88490000 1769800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18223e+03 1.22067e+04 2.02201e+01 8.29254e+01 -8.90674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40272e+04 -1.51705e+04 -1.22773e+05 3.02773e+04 -9.24957e+04 Temperature Pressure (bar) Constr. rmsd 2.96539e+02 -7.55986e+01 1.95912e-04 DD step 88494999 load imb.: force 20.6% Step Time Lambda 88495000 1769900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10747e+03 1.20500e+04 9.55638e+00 5.30476e+01 -8.96025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41125e+04 -1.52133e+04 -1.23708e+05 3.08473e+04 -9.28610e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 -3.22431e+01 2.12401e-04 DD step 88499999 load imb.: force 22.2% Step Time Lambda 88500000 1770000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08672e+03 1.19451e+04 2.83267e+01 6.58585e+01 -8.84168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46205e+04 -1.50863e+04 -1.22998e+05 3.04835e+04 -9.25142e+04 Temperature Pressure (bar) Constr. rmsd 2.98559e+02 -2.09022e+01 1.98709e-04 DD step 88504999 load imb.: force 22.0% Step Time Lambda 88505000 1770100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97677e+03 1.19616e+04 1.06190e+01 7.10158e+01 -8.90216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36099e+04 -1.50752e+04 -1.22687e+05 3.05577e+04 -9.21291e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 -8.65136e+01 1.94034e-04 DD step 88509999 load imb.: force 20.2% Step Time Lambda 88510000 1770200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00048e+03 1.18945e+04 2.56084e+01 6.17163e+01 -8.89845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38912e+04 -1.50184e+04 -1.22912e+05 3.03972e+04 -9.25147e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 -7.06104e+01 1.86580e-04 DD step 88514999 load imb.: force 20.9% Step Time Lambda 88515000 1770300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03090e+03 1.17938e+04 3.03179e+01 4.20417e+01 -8.91590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34787e+04 -1.48586e+04 -1.22599e+05 3.01950e+04 -9.24041e+04 Temperature Pressure (bar) Constr. rmsd 2.95733e+02 -4.36540e+01 1.86722e-04 DD step 88519999 load imb.: force 21.6% Step Time Lambda 88520000 1770400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00197e+03 1.17607e+04 1.50488e+01 7.27683e+01 -8.94009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40099e+04 -1.50350e+04 -1.23595e+05 3.05819e+04 -9.30134e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 -2.12442e+01 1.97046e-04 DD step 88524999 load imb.: force 22.8% Step Time Lambda 88525000 1770500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16266e+03 1.17130e+04 1.46783e+01 7.54010e+01 -8.92617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41754e+04 -1.49945e+04 -1.23466e+05 3.08380e+04 -9.26278e+04 Temperature Pressure (bar) Constr. rmsd 3.02031e+02 9.49913e+01 1.92798e-04 DD step 88529999 load imb.: force 20.6% Step Time Lambda 88530000 1770600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01925e+03 1.18746e+04 1.75462e+01 6.03740e+01 -8.94766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35710e+04 -1.49912e+04 -1.23067e+05 3.09974e+04 -9.20696e+04 Temperature Pressure (bar) Constr. rmsd 3.03592e+02 -5.49225e+00 1.86231e-04 DD step 88534999 load imb.: force 23.6% Step Time Lambda 88535000 1770700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09932e+03 1.20056e+04 1.37300e+01 4.80122e+01 -8.88463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45182e+04 -1.51272e+04 -1.23325e+05 3.02416e+04 -9.30835e+04 Temperature Pressure (bar) Constr. rmsd 2.96189e+02 -1.28476e+02 1.95187e-04 DD step 88539999 load imb.: force 22.2% Step Time Lambda 88540000 1770800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03610e+03 1.19106e+04 1.35021e+01 4.26590e+01 -8.92044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37513e+04 -1.51065e+04 -1.23059e+05 3.00774e+04 -9.29820e+04 Temperature Pressure (bar) Constr. rmsd 2.94581e+02 -1.66678e+01 1.88505e-04 DD step 88544999 load imb.: force 22.5% Step Time Lambda 88545000 1770900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85346e+03 1.16406e+04 1.79869e+01 5.25346e+01 -8.89831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30610e+04 -1.47990e+04 -1.22279e+05 3.07110e+04 -9.15676e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 -4.13517e+01 1.97564e-04 DD step 88549999 load imb.: force 22.1% Step Time Lambda 88550000 1771000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98764e+03 1.19441e+04 1.47700e+01 5.21254e+01 -8.92563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37964e+04 -1.49734e+04 -1.23028e+05 3.06608e+04 -9.23667e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -2.66602e+01 2.01021e-04 DD step 88554999 load imb.: force 22.8% Step Time Lambda 88555000 1771100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05252e+03 1.18628e+04 1.22666e+01 4.61494e+01 -8.85534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44786e+04 -1.51088e+04 -1.23167e+05 3.09997e+04 -9.21674e+04 Temperature Pressure (bar) Constr. rmsd 3.03615e+02 4.68755e+01 1.93675e-04 DD step 88559999 load imb.: force 21.4% Step Time Lambda 88560000 1771200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16579e+03 1.17373e+04 1.06051e+01 6.30913e+01 -8.88247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38141e+04 -1.49029e+04 -1.22565e+05 3.01870e+04 -9.23780e+04 Temperature Pressure (bar) Constr. rmsd 2.95655e+02 -3.51142e+01 1.89209e-04 DD step 88564999 load imb.: force 22.1% Step Time Lambda 88565000 1771300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17814e+03 1.19055e+04 1.55988e+01 6.09214e+01 -8.94339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38220e+04 -1.50508e+04 -1.23147e+05 3.07334e+04 -9.24131e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -7.96598e+01 2.01379e-04 DD step 88569999 load imb.: force 20.9% Step Time Lambda 88570000 1771400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10969e+03 1.17547e+04 1.63704e+01 5.31271e+01 -8.95162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39057e+04 -1.50036e+04 -1.23491e+05 3.03876e+04 -9.31039e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 1.10303e+02 2.05123e-04 DD step 88574999 load imb.: force 23.7% Step Time Lambda 88575000 1771500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19385e+03 1.19154e+04 2.17636e+01 5.21761e+01 -8.91839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39950e+04 -1.50908e+04 -1.23087e+05 3.02951e+04 -9.27915e+04 Temperature Pressure (bar) Constr. rmsd 2.96713e+02 5.65635e+01 1.97392e-04 DD step 88579999 load imb.: force 21.9% Step Time Lambda 88580000 1771600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18236e+03 1.18519e+04 1.05493e+01 5.99300e+01 -8.91100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43840e+04 -1.51686e+04 -1.23558e+05 3.02362e+04 -9.33216e+04 Temperature Pressure (bar) Constr. rmsd 2.96137e+02 -1.50585e+01 1.92202e-04 DD step 88584999 load imb.: force 21.8% Step Time Lambda 88585000 1771700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11870e+03 1.19848e+04 9.92418e+00 5.66580e+01 -8.96133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39131e+04 -1.50604e+04 -1.23417e+05 3.08963e+04 -9.25205e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -3.03809e+01 1.94016e-04 DD step 88589999 load imb.: force 23.0% Step Time Lambda 88590000 1771800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04268e+03 1.19626e+04 2.04835e+01 6.43077e+01 -8.97791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36795e+04 -1.49422e+04 -1.23311e+05 3.02129e+04 -9.30977e+04 Temperature Pressure (bar) Constr. rmsd 2.95908e+02 -1.28665e+02 2.00528e-04 DD step 88594999 load imb.: force 24.8% Step Time Lambda 88595000 1771900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95138e+03 1.20240e+04 1.77198e+01 5.68883e+01 -8.94130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43617e+04 -1.50560e+04 -1.23781e+05 3.08404e+04 -9.29405e+04 Temperature Pressure (bar) Constr. rmsd 3.02054e+02 -2.93577e+01 1.96907e-04 DD step 88599999 load imb.: force 21.8% Step Time Lambda 88600000 1772000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00442e+03 1.18125e+04 1.01175e+01 4.96421e+01 -8.90221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36246e+04 -1.49060e+04 -1.22676e+05 3.05831e+04 -9.20929e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 -1.74187e+01 2.00269e-04 DD step 88604999 load imb.: force 23.2% Step Time Lambda 88605000 1772100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01895e+03 1.20219e+04 1.65343e+01 5.27494e+01 -8.92836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43785e+04 -1.51364e+04 -1.23688e+05 3.05769e+04 -9.31114e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 -1.33443e+01 1.92878e-04 DD step 88609999 load imb.: force 26.2% Step Time Lambda 88610000 1772200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01960e+03 1.17420e+04 8.29316e+00 3.50136e+01 -8.91718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38689e+04 -1.49742e+04 -1.23210e+05 3.09390e+04 -9.22710e+04 Temperature Pressure (bar) Constr. rmsd 3.03020e+02 1.41433e+01 1.98464e-04 DD step 88614999 load imb.: force 24.0% Step Time Lambda 88615000 1772300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24088e+03 1.18487e+04 7.81136e+00 6.54682e+01 -8.94012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38042e+04 -1.50492e+04 -1.23092e+05 3.11423e+04 -9.19494e+04 Temperature Pressure (bar) Constr. rmsd 3.05011e+02 -5.28984e+01 1.89079e-04 DD step 88619999 load imb.: force 23.1% Step Time Lambda 88620000 1772400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08444e+03 1.20771e+04 2.80573e+01 7.66664e+01 -8.93308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41712e+04 -1.50224e+04 -1.23258e+05 3.06199e+04 -9.26382e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 5.46433e+00 1.99110e-04 DD step 88624999 load imb.: force 22.2% Step Time Lambda 88625000 1772500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87233e+03 1.20179e+04 6.34236e+00 4.51672e+01 -8.98256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38271e+04 -1.51252e+04 -1.23836e+05 3.01508e+04 -9.36854e+04 Temperature Pressure (bar) Constr. rmsd 2.95300e+02 -1.13006e+01 1.98605e-04 DD step 88629999 load imb.: force 25.1% Step Time Lambda 88630000 1772600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96713e+03 1.19189e+04 1.45101e+01 4.44941e+01 -8.94608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40221e+04 -1.50705e+04 -1.23608e+05 3.01985e+04 -9.34098e+04 Temperature Pressure (bar) Constr. rmsd 2.95768e+02 -1.09571e+01 1.93814e-04 DD step 88634999 load imb.: force 20.9% Step Time Lambda 88635000 1772700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99084e+03 1.18832e+04 1.73338e+01 5.48887e+01 -8.91066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39568e+04 -1.49628e+04 -1.23080e+05 3.07217e+04 -9.23582e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 -4.18021e+01 1.95905e-04 DD step 88639999 load imb.: force 24.6% Step Time Lambda 88640000 1772800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14173e+03 1.18908e+04 2.27447e+01 5.20523e+01 -8.90889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37575e+04 -1.50127e+04 -1.22752e+05 3.08945e+04 -9.18572e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 -5.94940e+00 2.03587e-04 DD step 88644999 load imb.: force 20.0% Step Time Lambda 88645000 1772900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17895e+03 1.20276e+04 1.06833e+01 5.73627e+01 -8.91136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34381e+04 -1.50005e+04 -1.22278e+05 3.08542e+04 -9.14234e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 2.74132e+01 1.98355e-04 DD step 88649999 load imb.: force 20.6% Step Time Lambda 88650000 1773000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05257e+03 1.17857e+04 8.07205e+00 4.77130e+01 -8.94669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41225e+04 -1.48742e+04 -1.23569e+05 3.05519e+04 -9.30176e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 2.94463e+01 1.92512e-04 DD step 88654999 load imb.: force 23.4% Step Time Lambda 88655000 1773100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85527e+03 1.20327e+04 1.89905e+01 5.72116e+01 -8.91694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40128e+04 -1.50818e+04 -1.23300e+05 3.08178e+04 -9.24821e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 -3.75403e+00 1.92926e-04 DD step 88659999 load imb.: force 22.7% Step Time Lambda 88660000 1773200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12231e+03 1.18484e+04 2.33049e+01 4.49509e+01 -8.95620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41235e+04 -1.50305e+04 -1.23677e+05 3.04986e+04 -9.31785e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 5.47139e+00 1.90296e-04 Writing checkpoint, step 88660030 at Fri Apr 3 14:38:43 2015 DD step 88664999 load imb.: force 21.5% Step Time Lambda 88665000 1773300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17939e+03 1.18287e+04 1.47794e+01 6.51997e+01 -8.96237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37308e+04 -1.50205e+04 -1.23287e+05 3.04566e+04 -9.28304e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 -4.67166e+01 2.03273e-04 DD step 88669999 load imb.: force 22.6% Step Time Lambda 88670000 1773400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01734e+03 1.20341e+04 9.54298e+00 5.94834e+01 -8.91907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46354e+04 -1.51049e+04 -1.23811e+05 3.07847e+04 -9.30259e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 6.28046e+01 1.82372e-04 DD step 88674999 load imb.: force 23.7% Step Time Lambda 88675000 1773500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12623e+03 1.19325e+04 2.28596e+01 5.94660e+01 -8.93220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33933e+04 -1.49752e+04 -1.22549e+05 3.07088e+04 -9.18407e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 6.18183e+00 2.07421e-04 DD step 88679999 load imb.: force 21.0% Step Time Lambda 88680000 1773600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91815e+03 1.18988e+04 6.74682e+00 5.22633e+01 -8.89802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36640e+04 -1.50603e+04 -1.22829e+05 3.07534e+04 -9.20752e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 -5.98128e+00 1.91958e-04 DD step 88684999 load imb.: force 20.9% Step Time Lambda 88685000 1773700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01022e+03 1.19847e+04 1.95121e+01 5.52850e+01 -8.90160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38557e+04 -1.50398e+04 -1.22842e+05 3.06035e+04 -9.22381e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 -3.42901e+00 2.09343e-04 DD step 88689999 load imb.: force 24.2% Step Time Lambda 88690000 1773800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96278e+03 1.18028e+04 1.61299e+01 4.83514e+01 -8.92558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37134e+04 -1.49015e+04 -1.23041e+05 3.08564e+04 -9.21843e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 1.01395e+01 2.00143e-04 DD step 88694999 load imb.: force 19.5% Step Time Lambda 88695000 1773900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05368e+03 1.18058e+04 9.18813e+00 6.35347e+01 -8.93351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38416e+04 -1.50661e+04 -1.23311e+05 3.03285e+04 -9.29820e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 -9.58169e-02 1.99002e-04 DD step 88699999 load imb.: force 21.3% Step Time Lambda 88700000 1774000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09327e+03 1.16834e+04 1.66188e+01 6.98870e+01 -8.87776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35625e+04 -1.49130e+04 -1.22390e+05 3.05688e+04 -9.18211e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -8.06789e+00 2.02222e-04 DD step 88704999 load imb.: force 22.1% Step Time Lambda 88705000 1774100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85334e+03 1.19642e+04 2.62779e+01 6.01010e+01 -8.97287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46870e+04 -1.50098e+04 -1.24522e+05 3.04446e+04 -9.40771e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 2.14326e+01 1.86013e-04 DD step 88709999 load imb.: force 23.1% Step Time Lambda 88710000 1774200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14649e+03 1.20091e+04 1.15117e+01 7.24549e+01 -8.92015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40218e+04 -1.51544e+04 -1.23138e+05 3.06836e+04 -9.24546e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 -2.05917e+01 1.91681e-04 DD step 88714999 load imb.: force 21.8% Step Time Lambda 88715000 1774300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92189e+03 1.20811e+04 3.38585e+01 7.62559e+01 -8.85678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41870e+04 -1.50364e+04 -1.22678e+05 3.07155e+04 -9.19624e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -3.58035e+01 1.95937e-04 DD step 88719999 load imb.: force 24.5% Step Time Lambda 88720000 1774400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96256e+03 1.20824e+04 1.28625e+01 3.16055e+01 -8.88620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41706e+04 -1.51054e+04 -1.23049e+05 3.09391e+04 -9.21094e+04 Temperature Pressure (bar) Constr. rmsd 3.03021e+02 3.11870e+01 1.93654e-04 DD step 88724999 load imb.: force 20.8% Step Time Lambda 88725000 1774500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11252e+03 1.18305e+04 7.26614e+00 7.27338e+01 -8.91450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31712e+04 -1.48977e+04 -1.22191e+05 3.04197e+04 -9.17711e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 1.51888e+00 2.03885e-04 DD step 88729999 load imb.: force 22.1% Step Time Lambda 88730000 1774600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00335e+03 1.19019e+04 9.30648e+00 5.31647e+01 -8.91589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40718e+04 -1.50534e+04 -1.23316e+05 3.14009e+04 -9.19155e+04 Temperature Pressure (bar) Constr. rmsd 3.07543e+02 4.38331e+01 1.92499e-04 DD step 88734999 load imb.: force 23.2% Step Time Lambda 88735000 1774700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16128e+03 1.21299e+04 1.98019e+01 7.02911e+01 -8.91860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44554e+04 -1.52125e+04 -1.23473e+05 3.06791e+04 -9.27936e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 2.42783e+00 1.89013e-04 DD step 88739999 load imb.: force 21.8% Step Time Lambda 88740000 1774800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22867e+03 1.19648e+04 1.24034e+01 6.07246e+01 -8.94184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33801e+04 -1.50993e+04 -1.22631e+05 3.04110e+04 -9.22202e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 -7.40213e+01 1.84484e-04 DD step 88744999 load imb.: force 21.9% Step Time Lambda 88745000 1774900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04266e+03 1.19592e+04 3.14855e+01 6.78925e+01 -8.88501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39980e+04 -1.50922e+04 -1.22839e+05 3.05988e+04 -9.22404e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 -1.49274e+01 1.98213e-04 DD step 88749999 load imb.: force 19.5% Step Time Lambda 88750000 1775000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94984e+03 1.20882e+04 1.42402e+01 7.53116e+01 -8.98822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41049e+04 -1.50240e+04 -1.23883e+05 3.05465e+04 -9.33370e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -1.56622e+02 1.84059e-04 DD step 88754999 load imb.: force 20.6% Step Time Lambda 88755000 1775100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05399e+03 1.18515e+04 7.04205e+00 5.68441e+01 -8.91710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41027e+04 -1.49907e+04 -1.23295e+05 3.12353e+04 -9.20596e+04 Temperature Pressure (bar) Constr. rmsd 3.05922e+02 7.68648e+01 1.85750e-04 DD step 88759999 load imb.: force 21.2% Step Time Lambda 88760000 1775200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01516e+03 1.21716e+04 1.73085e+01 6.41039e+01 -8.92675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44205e+04 -1.51547e+04 -1.23575e+05 3.08979e+04 -9.26767e+04 Temperature Pressure (bar) Constr. rmsd 3.02617e+02 4.23397e+01 2.05098e-04 DD step 88764999 load imb.: force 22.2% Step Time Lambda 88765000 1775300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10007e+03 1.20053e+04 1.47552e+01 7.39765e+01 -8.89962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39276e+04 -1.52146e+04 -1.22944e+05 2.98690e+04 -9.30753e+04 Temperature Pressure (bar) Constr. rmsd 2.92540e+02 7.10271e+00 1.97640e-04 DD step 88769999 load imb.: force 25.8% Step Time Lambda 88770000 1775400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08575e+03 1.19752e+04 2.39034e+01 5.71574e+01 -8.89988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34260e+04 -1.49989e+04 -1.22282e+05 3.06654e+04 -9.16165e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 -7.12287e+01 2.00544e-04 DD step 88774999 load imb.: force 21.5% Step Time Lambda 88775000 1775500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14435e+03 1.18757e+04 3.73114e+01 5.14599e+01 -8.94235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41701e+04 -1.49070e+04 -1.23392e+05 3.08643e+04 -9.25275e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 1.09087e+02 1.84929e-04 DD step 88779999 load imb.: force 21.9% Step Time Lambda 88780000 1775600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05154e+03 1.17761e+04 1.56873e+01 4.91767e+01 -8.96269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35359e+04 -1.50032e+04 -1.23273e+05 3.00661e+04 -9.32073e+04 Temperature Pressure (bar) Constr. rmsd 2.94470e+02 -1.95986e+01 1.75349e-04 DD step 88784999 load imb.: force 20.4% Step Time Lambda 88785000 1775700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95651e+03 1.19033e+04 1.13008e+01 6.23245e+01 -8.91552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38277e+04 -1.49567e+04 -1.23006e+05 3.04389e+04 -9.25673e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 -2.14620e+01 2.05380e-04 DD step 88789999 load imb.: force 20.4% Step Time Lambda 88790000 1775800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07353e+03 1.17770e+04 2.39740e+01 5.86158e+01 -8.92858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38750e+04 -1.50120e+04 -1.23240e+05 3.09456e+04 -9.22941e+04 Temperature Pressure (bar) Constr. rmsd 3.03084e+02 7.51847e+01 1.92051e-04 DD step 88794999 load imb.: force 26.3% Step Time Lambda 88795000 1775900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15618e+03 1.19459e+04 2.16170e+01 3.79400e+01 -8.88604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43083e+04 -1.50653e+04 -1.23072e+05 3.06044e+04 -9.24680e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 5.89360e+01 1.96510e-04 DD step 88799999 load imb.: force 23.9% Step Time Lambda 88800000 1776000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03606e+03 1.20093e+04 1.79627e+01 6.72250e+01 -8.92716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41044e+04 -1.50585e+04 -1.23304e+05 3.07328e+04 -9.25713e+04 Temperature Pressure (bar) Constr. rmsd 3.01000e+02 -1.30319e+02 1.92809e-04 DD step 88804999 load imb.: force 25.1% Step Time Lambda 88805000 1776100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04299e+03 1.17548e+04 2.00473e+01 5.81133e+01 -8.92793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38539e+04 -1.49653e+04 -1.23223e+05 3.07449e+04 -9.24777e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 -9.80768e+00 1.98861e-04 DD step 88809999 load imb.: force 20.6% Step Time Lambda 88810000 1776200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08184e+03 1.18757e+04 1.74985e+01 4.06716e+01 -8.88848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45572e+04 -1.51069e+04 -1.23533e+05 3.07094e+04 -9.28238e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -2.05537e+01 1.97962e-04 DD step 88814999 load imb.: force 22.7% Step Time Lambda 88815000 1776300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91516e+03 1.17122e+04 2.40125e+01 6.57442e+01 -8.90122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35134e+04 -1.49269e+04 -1.22735e+05 3.08447e+04 -9.18908e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -2.53593e+01 2.00974e-04 DD step 88819999 load imb.: force 20.9% Step Time Lambda 88820000 1776400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08883e+03 1.20475e+04 2.25608e+01 5.98307e+01 -8.91189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41966e+04 -1.51791e+04 -1.23276e+05 3.06280e+04 -9.26479e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 2.77460e+01 2.10335e-04 DD step 88824999 load imb.: force 24.3% Step Time Lambda 88825000 1776500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15384e+03 1.17624e+04 8.72411e+00 5.80711e+01 -8.98415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38590e+04 -1.50502e+04 -1.23768e+05 3.08045e+04 -9.29632e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 2.49882e+00 2.01190e-04 DD step 88829999 load imb.: force 25.0% Step Time Lambda 88830000 1776600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01292e+03 1.19106e+04 1.94832e+01 6.83965e+01 -8.92186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37684e+04 -1.51683e+04 -1.23144e+05 3.02522e+04 -9.28917e+04 Temperature Pressure (bar) Constr. rmsd 2.96293e+02 -8.31277e+01 1.94321e-04 DD step 88834999 load imb.: force 21.1% Step Time Lambda 88835000 1776700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22854e+03 1.19263e+04 2.23709e+01 4.74312e+01 -8.99511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36111e+04 -1.50881e+04 -1.23426e+05 3.09304e+04 -9.24951e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 -4.55285e+01 2.00627e-04 DD step 88839999 load imb.: force 23.7% Step Time Lambda 88840000 1776800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86879e+03 1.20653e+04 1.61403e+01 5.63741e+01 -8.90608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40762e+04 -1.50610e+04 -1.23191e+05 3.02974e+04 -9.28939e+04 Temperature Pressure (bar) Constr. rmsd 2.96736e+02 -6.81414e+01 1.89360e-04 DD step 88844999 load imb.: force 24.1% Step Time Lambda 88845000 1776900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21226e+03 1.19432e+04 1.20643e+01 4.98490e+01 -8.91399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43528e+04 -1.51108e+04 -1.23386e+05 3.04193e+04 -9.29669e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 -1.23743e+01 1.96841e-04 DD step 88849999 load imb.: force 20.4% Step Time Lambda 88850000 1777000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23291e+03 1.19690e+04 1.79844e+01 7.40415e+01 -8.93291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48951e+04 -1.52422e+04 -1.24172e+05 3.05820e+04 -9.35904e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 -2.82301e+01 1.93732e-04 DD step 88854999 load imb.: force 22.6% Step Time Lambda 88855000 1777100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97419e+03 1.20269e+04 2.23053e+01 7.01878e+01 -8.93484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40914e+04 -1.51019e+04 -1.23448e+05 3.05794e+04 -9.28687e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 -8.12002e+00 2.02590e-04 DD step 88859999 load imb.: force 20.9% Step Time Lambda 88860000 1777200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00109e+03 1.18647e+04 1.72177e+01 5.52314e+01 -8.93185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39689e+04 -1.49910e+04 -1.23340e+05 2.98962e+04 -9.34440e+04 Temperature Pressure (bar) Constr. rmsd 2.92806e+02 1.97002e+01 1.97931e-04 DD step 88864999 load imb.: force 23.1% Step Time Lambda 88865000 1777300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98933e+03 1.21565e+04 8.23286e+00 4.78426e+01 -8.94755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.50614e+04 -1.23459e+05 3.04806e+04 -9.29785e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 4.81794e+01 1.98221e-04 DD step 88869999 load imb.: force 22.4% Step Time Lambda 88870000 1777400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94813e+03 1.18136e+04 3.85705e+01 7.90941e+01 -8.94360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37318e+04 -1.50664e+04 -1.23355e+05 3.02958e+04 -9.30590e+04 Temperature Pressure (bar) Constr. rmsd 2.96720e+02 -5.49987e+01 1.92862e-04 DD step 88874999 load imb.: force 23.0% Step Time Lambda 88875000 1777500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03729e+03 1.18304e+04 2.47904e+01 5.73825e+01 -8.91036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39578e+04 -1.49917e+04 -1.23103e+05 3.03971e+04 -9.27061e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 4.02110e+01 1.90777e-04 DD step 88879999 load imb.: force 22.5% Step Time Lambda 88880000 1777600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97233e+03 1.18857e+04 1.61944e+01 6.65994e+01 -8.89100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42029e+04 -1.49279e+04 -1.23100e+05 3.04247e+04 -9.26753e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 1.88309e+01 2.08621e-04 DD step 88884999 load imb.: force 22.7% Step Time Lambda 88885000 1777700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33439e+03 1.15877e+04 1.54091e+01 5.80022e+01 -8.94609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32932e+04 -1.49661e+04 -1.22725e+05 3.05131e+04 -9.22116e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 3.52719e+01 2.06723e-04 DD step 88889999 load imb.: force 22.3% Step Time Lambda 88890000 1777800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04453e+03 1.21472e+04 1.17452e+01 8.97271e+01 -8.91822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44905e+04 -1.51926e+04 -1.23572e+05 3.12524e+04 -9.23197e+04 Temperature Pressure (bar) Constr. rmsd 3.06089e+02 5.38848e+00 2.05426e-04 DD step 88894999 load imb.: force 22.9% Step Time Lambda 88895000 1777900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09121e+03 1.19286e+04 2.14938e+01 6.50619e+01 -8.95462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39860e+04 -1.50241e+04 -1.23450e+05 3.02248e+04 -9.32250e+04 Temperature Pressure (bar) Constr. rmsd 2.96025e+02 3.39353e+00 1.82533e-04 DD step 88899999 load imb.: force 22.6% Step Time Lambda 88900000 1778000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20266e+03 1.19946e+04 1.48925e+01 4.75528e+01 -8.95792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39821e+04 -1.51301e+04 -1.23432e+05 3.05497e+04 -9.28821e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -7.34833e+01 1.98723e-04 DD step 88904999 load imb.: force 21.7% Step Time Lambda 88905000 1778100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06015e+03 1.18214e+04 2.05588e+01 5.44338e+01 -8.93827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40730e+04 -1.50556e+04 -1.23555e+05 3.05598e+04 -9.29950e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 2.25779e+00 1.94257e-04 DD step 88909999 load imb.: force 22.7% Step Time Lambda 88910000 1778200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00721e+03 1.16712e+04 1.02663e+01 5.74619e+01 -8.98078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30486e+04 -1.49304e+04 -1.23041e+05 3.04615e+04 -9.25792e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 1.16496e+01 1.94776e-04 DD step 88914999 load imb.: force 24.8% Step Time Lambda 88915000 1778300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06845e+03 1.19842e+04 2.03320e+01 5.76160e+01 -8.96295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39494e+04 -1.50236e+04 -1.23472e+05 3.03608e+04 -9.31111e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -4.63013e+01 1.92146e-04 DD step 88919999 load imb.: force 23.7% Step Time Lambda 88920000 1778400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95655e+03 1.17670e+04 1.67786e+01 4.91990e+01 -8.92837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37856e+04 -1.49518e+04 -1.23232e+05 3.07930e+04 -9.24387e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 1.81471e+01 1.94218e-04 DD step 88924999 load imb.: force 22.7% Step Time Lambda 88925000 1778500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08183e+03 1.20998e+04 4.04724e+01 8.36300e+01 -8.86804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47974e+04 -1.52564e+04 -1.23429e+05 3.06902e+04 -9.27383e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 -6.84555e+01 1.96504e-04 DD step 88929999 load imb.: force 20.2% Step Time Lambda 88930000 1778600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00794e+03 1.18527e+04 1.79535e+01 4.29349e+01 -8.85549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42235e+04 -1.50367e+04 -1.22894e+05 3.04174e+04 -9.24761e+04 Temperature Pressure (bar) Constr. rmsd 2.97911e+02 5.50204e+01 1.97807e-04 DD step 88934999 load imb.: force 24.2% Step Time Lambda 88935000 1778700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18741e+03 1.19649e+04 1.72686e+01 6.03019e+01 -8.97271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38755e+04 -1.51080e+04 -1.23481e+05 3.05076e+04 -9.29731e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 -3.07628e+00 1.92135e-04 DD step 88939999 load imb.: force 22.3% Step Time Lambda 88940000 1778800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10249e+03 1.19928e+04 2.03670e+01 5.58237e+01 -8.94290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42348e+04 -1.51503e+04 -1.23643e+05 3.08940e+04 -9.27487e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 1.71167e+00 2.03347e-04 DD step 88944999 load imb.: force 22.4% Step Time Lambda 88945000 1778900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13067e+03 1.18079e+04 1.50322e+01 6.43070e+01 -8.88613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38462e+04 -1.49237e+04 -1.22613e+05 3.10650e+04 -9.15483e+04 Temperature Pressure (bar) Constr. rmsd 3.04254e+02 1.57001e+01 2.04541e-04 DD step 88949999 load imb.: force 23.1% Step Time Lambda 88950000 1779000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89298e+03 1.17206e+04 2.20005e+01 6.61220e+01 -8.93829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39238e+04 -1.49770e+04 -1.23582e+05 3.08237e+04 -9.27582e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 -3.73226e+01 1.95033e-04 DD step 88954999 load imb.: force 23.2% Step Time Lambda 88955000 1779100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11681e+03 1.19787e+04 1.14211e+01 5.03720e+01 -8.95590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39703e+04 -1.49403e+04 -1.23312e+05 3.01810e+04 -9.31313e+04 Temperature Pressure (bar) Constr. rmsd 2.95596e+02 1.73944e+01 1.89730e-04 DD step 88959999 load imb.: force 23.3% Step Time Lambda 88960000 1779200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99075e+03 1.19803e+04 1.93228e+01 6.30792e+01 -8.88374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41235e+04 -1.50648e+04 -1.22972e+05 3.11474e+04 -9.18249e+04 Temperature Pressure (bar) Constr. rmsd 3.05061e+02 -8.40021e+01 2.06879e-04 DD step 88964999 load imb.: force 22.0% Step Time Lambda 88965000 1779300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97251e+03 1.17475e+04 1.47063e+01 5.92790e+01 -8.95405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40361e+04 -1.49029e+04 -1.23686e+05 3.09380e+04 -9.27475e+04 Temperature Pressure (bar) Constr. rmsd 3.03010e+02 -8.76672e+00 1.92491e-04 DD step 88969999 load imb.: force 22.8% Step Time Lambda 88970000 1779400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21343e+03 1.19212e+04 1.16278e+01 4.38009e+01 -8.89480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.51126e+04 -1.23060e+05 3.00180e+04 -9.30417e+04 Temperature Pressure (bar) Constr. rmsd 2.94000e+02 -1.47075e+02 1.77740e-04 DD step 88974999 load imb.: force 23.2% Step Time Lambda 88975000 1779500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01119e+03 1.17622e+04 1.35958e+01 5.72641e+01 -8.94995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37459e+04 -1.49364e+04 -1.23338e+05 3.06679e+04 -9.26696e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 5.19777e+01 1.98392e-04 DD step 88979999 load imb.: force 24.8% Step Time Lambda 88980000 1779600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19763e+03 1.17931e+04 1.75391e+01 7.24101e+01 -8.95656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39767e+04 -1.49584e+04 -1.23420e+05 3.09424e+04 -9.24777e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 1.03995e+01 2.01773e-04 DD step 88984999 load imb.: force 22.9% Step Time Lambda 88985000 1779700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05123e+03 1.18188e+04 2.02065e+01 6.04092e+01 -8.94958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37276e+04 -1.49516e+04 -1.23224e+05 3.09627e+04 -9.22617e+04 Temperature Pressure (bar) Constr. rmsd 3.03252e+02 3.87625e+01 1.98259e-04 DD step 88989999 load imb.: force 21.8% Step Time Lambda 88990000 1779800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02546e+03 1.18761e+04 2.32161e+01 5.01105e+01 -8.90996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41563e+04 -1.49741e+04 -1.23255e+05 3.07777e+04 -9.24774e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 1.13822e+02 1.94378e-04 DD step 88994999 load imb.: force 21.7% Step Time Lambda 88995000 1779900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92059e+03 1.19288e+04 1.18146e+01 8.37633e+01 -8.91564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38578e+04 -1.50611e+04 -1.23130e+05 3.09877e+04 -9.21426e+04 Temperature Pressure (bar) Constr. rmsd 3.03497e+02 -7.19107e+01 1.96604e-04 DD step 88999999 load imb.: force 20.5% Step Time Lambda 89000000 1780000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97944e+03 1.18383e+04 2.09181e+01 6.27912e+01 -8.93707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36655e+04 -1.50623e+04 -1.23197e+05 3.05776e+04 -9.26195e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 -1.33822e+01 1.91492e-04 DD step 89004999 load imb.: force 21.4% Step Time Lambda 89005000 1780100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79976e+03 1.19130e+04 1.24161e+01 5.44128e+01 -8.90332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44794e+04 -1.50060e+04 -1.23739e+05 3.05384e+04 -9.32006e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 3.59558e+01 2.04163e-04 DD step 89009999 load imb.: force 21.7% Step Time Lambda 89010000 1780200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03491e+03 1.18402e+04 1.57261e+01 5.86260e+01 -8.97339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37870e+04 -1.49338e+04 -1.23505e+05 3.07794e+04 -9.27259e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 -8.12481e+01 1.96764e-04 DD step 89014999 load imb.: force 20.6% Step Time Lambda 89015000 1780300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04758e+03 1.17338e+04 1.61779e+01 5.49404e+01 -8.92125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35721e+04 -1.49320e+04 -1.22864e+05 3.10356e+04 -9.18285e+04 Temperature Pressure (bar) Constr. rmsd 3.03966e+02 5.14715e+01 1.98236e-04 DD step 89019999 load imb.: force 23.0% Step Time Lambda 89020000 1780400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98232e+03 1.18789e+04 2.99761e+01 5.27560e+01 -8.97004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42440e+04 -1.49452e+04 -1.23946e+05 3.06473e+04 -9.32984e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 3.35847e+01 1.84779e-04 DD step 89024999 load imb.: force 21.2% Step Time Lambda 89025000 1780500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05969e+03 1.18485e+04 1.00523e+01 6.72166e+01 -8.97699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38839e+04 -1.50467e+04 -1.23715e+05 3.05476e+04 -9.31676e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 2.99511e+01 1.89602e-04 DD step 89029999 load imb.: force 21.1% Step Time Lambda 89030000 1780600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07816e+03 1.19014e+04 2.64614e+01 6.52301e+01 -8.93047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38658e+04 -1.50604e+04 -1.23160e+05 3.07523e+04 -9.24074e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 -3.50552e+01 1.99238e-04 DD step 89034999 load imb.: force 24.3% Step Time Lambda 89035000 1780700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16995e+03 1.18867e+04 1.94047e+01 6.17369e+01 -8.92754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46302e+04 -1.51729e+04 -1.23941e+05 3.10904e+04 -9.28504e+04 Temperature Pressure (bar) Constr. rmsd 3.04502e+02 2.35927e+01 1.93686e-04 DD step 89039999 load imb.: force 20.5% Step Time Lambda 89040000 1780800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02435e+03 1.19834e+04 1.77294e+01 5.94517e+01 -8.98147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42654e+04 -1.51394e+04 -1.24135e+05 3.07266e+04 -9.34080e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 1.34060e+01 1.91416e-04 DD step 89044999 load imb.: force 20.5% Step Time Lambda 89045000 1780900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89767e+03 1.18574e+04 1.45806e+01 6.86280e+01 -8.93897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36216e+04 -1.51284e+04 -1.23301e+05 3.05543e+04 -9.27471e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 -8.97349e+00 1.97471e-04 DD step 89049999 load imb.: force 23.1% Step Time Lambda 89050000 1781000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02854e+03 1.20072e+04 2.54893e+01 4.38207e+01 -8.95504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40400e+04 -1.49478e+04 -1.23433e+05 3.06218e+04 -9.28114e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 6.23272e+01 1.90298e-04 DD step 89054999 load imb.: force 24.1% Step Time Lambda 89055000 1781100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93556e+03 1.19975e+04 1.76882e+01 4.98704e+01 -8.94653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32892e+04 -1.49878e+04 -1.22742e+05 3.06375e+04 -9.21043e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 -2.87466e+01 2.09930e-04 DD step 89059999 load imb.: force 23.8% Step Time Lambda 89060000 1781200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08005e+03 1.17767e+04 2.04140e+01 4.81957e+01 -8.94832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32893e+04 -1.47999e+04 -1.22647e+05 3.06202e+04 -9.20268e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 7.77492e+01 1.93785e-04 DD step 89064999 load imb.: force 21.2% Step Time Lambda 89065000 1781300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93878e+03 1.20497e+04 2.32017e+01 4.87664e+01 -8.97137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38357e+04 -1.49743e+04 -1.23463e+05 3.09544e+04 -9.25089e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 -1.78471e+00 1.87098e-04 DD step 89069999 load imb.: force 24.0% Step Time Lambda 89070000 1781400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02188e+03 1.20441e+04 1.19370e+01 6.00702e+01 -8.94940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37619e+04 -1.50343e+04 -1.23152e+05 3.07476e+04 -9.24045e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 -5.31791e+01 1.89074e-04 DD step 89074999 load imb.: force 20.8% Step Time Lambda 89075000 1781500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16187e+03 1.21664e+04 1.91914e+01 4.91226e+01 -8.96314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40598e+04 -1.52133e+04 -1.23508e+05 3.08548e+04 -9.26531e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 -2.96205e+01 1.95310e-04 DD step 89079999 load imb.: force 21.6% Step Time Lambda 89080000 1781600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16330e+03 1.18748e+04 2.17516e+01 5.35285e+01 -8.93625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38908e+04 -1.49361e+04 -1.23076e+05 3.06504e+04 -9.24257e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 -4.91925e+01 1.96001e-04 DD step 89084999 load imb.: force 19.6% Step Time Lambda 89085000 1781700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13945e+03 1.21249e+04 1.35722e+01 7.97194e+01 -8.90551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45137e+04 -1.51505e+04 -1.23362e+05 3.06700e+04 -9.26916e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 -2.30165e+01 1.97369e-04 DD step 89089999 load imb.: force 20.1% Step Time Lambda 89090000 1781800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18859e+03 1.19098e+04 1.63823e+01 5.11330e+01 -8.89392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40754e+04 -1.50902e+04 -1.22939e+05 3.12822e+04 -9.16567e+04 Temperature Pressure (bar) Constr. rmsd 3.06381e+02 -2.98174e+00 2.02611e-04 DD step 89094999 load imb.: force 19.8% Step Time Lambda 89095000 1781900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14270e+03 1.21556e+04 2.40641e+01 5.86797e+01 -8.89912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51227e+04 -1.51458e+04 -1.23879e+05 3.06607e+04 -9.32180e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 7.92651e+01 2.03547e-04 DD step 89099999 load imb.: force 20.4% Step Time Lambda 89100000 1782000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01044e+03 1.18736e+04 1.97868e+01 7.46299e+01 -8.95982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41913e+04 -1.49747e+04 -1.23786e+05 3.04094e+04 -9.33763e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 4.42641e+01 1.97863e-04 DD step 89104999 load imb.: force 22.3% Step Time Lambda 89105000 1782100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05172e+03 1.18476e+04 2.61435e+01 5.98116e+01 -8.94242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36442e+04 -1.49479e+04 -1.23031e+05 3.06691e+04 -9.23618e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 -4.07903e+01 1.93544e-04 DD step 89109999 load imb.: force 21.9% Step Time Lambda 89110000 1782200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15537e+03 1.20171e+04 1.46189e+01 5.82174e+01 -8.91167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35563e+04 -1.51236e+04 -1.22551e+05 3.10792e+04 -9.14722e+04 Temperature Pressure (bar) Constr. rmsd 3.04393e+02 5.28817e+01 1.97574e-04 DD step 89114999 load imb.: force 22.4% Step Time Lambda 89115000 1782300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86638e+03 1.21014e+04 1.25874e+01 7.14645e+01 -8.93765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41126e+04 -1.49065e+04 -1.23344e+05 3.06055e+04 -9.27383e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 -1.92961e+01 1.95100e-04 Writing checkpoint, step 89116875 at Fri Apr 3 14:53:43 2015 DD step 89119999 load imb.: force 23.0% Step Time Lambda 89120000 1782400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04328e+03 1.19289e+04 1.66940e+01 6.55985e+01 -8.86759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.49904e+04 -1.23069e+05 3.09804e+04 -9.20884e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 3.38996e+01 2.00529e-04 DD step 89124999 load imb.: force 20.6% Step Time Lambda 89125000 1782500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01148e+03 1.19530e+04 1.60815e+01 4.39716e+01 -8.90230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41904e+04 -1.50375e+04 -1.23226e+05 3.06150e+04 -9.26114e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 1.03580e+02 1.97957e-04 DD step 89129999 load imb.: force 20.1% Step Time Lambda 89130000 1782600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18035e+03 1.19905e+04 1.78456e+01 7.38626e+01 -8.88929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37876e+04 -1.49612e+04 -1.22379e+05 3.02604e+04 -9.21186e+04 Temperature Pressure (bar) Constr. rmsd 2.96374e+02 -5.55581e+00 1.94309e-04 DD step 89134999 load imb.: force 24.1% Step Time Lambda 89135000 1782700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88544e+03 1.16732e+04 2.55151e+01 6.28674e+01 -8.92078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34936e+04 -1.48633e+04 -1.22918e+05 3.08003e+04 -9.21173e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 1.87945e+01 2.05563e-04 DD step 89139999 load imb.: force 22.4% Step Time Lambda 89140000 1782800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22138e+03 1.19877e+04 2.00581e+01 7.15564e+01 -8.96925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41652e+04 -1.52724e+04 -1.23829e+05 3.10703e+04 -9.27590e+04 Temperature Pressure (bar) Constr. rmsd 3.04306e+02 3.74930e+01 2.11056e-04 DD step 89144999 load imb.: force 20.5% Step Time Lambda 89145000 1782900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96931e+03 1.17543e+04 1.18856e+01 6.41270e+01 -8.93771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35872e+04 -1.49740e+04 -1.23139e+05 3.08300e+04 -9.23086e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 1.95422e+01 1.94698e-04 DD step 89149999 load imb.: force 21.1% Step Time Lambda 89150000 1783000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09100e+03 1.18279e+04 2.17613e+01 4.23738e+01 -8.94434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36991e+04 -1.49353e+04 -1.23095e+05 3.11311e+04 -9.19638e+04 Temperature Pressure (bar) Constr. rmsd 3.04901e+02 -3.72464e+01 2.06227e-04 DD step 89154999 load imb.: force 20.7% Step Time Lambda 89155000 1783100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95491e+03 1.20068e+04 1.16933e+01 6.66731e+01 -8.91257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42248e+04 -1.51298e+04 -1.23440e+05 3.07254e+04 -9.27148e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 -1.41811e+02 1.90630e-04 DD step 89159999 load imb.: force 24.8% Step Time Lambda 89160000 1783200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74874e+03 1.20769e+04 1.23491e+01 7.45238e+01 -8.83279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.50200e+04 -1.22814e+05 3.05744e+04 -9.22392e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -5.51829e-01 2.05359e-04 DD step 89164999 load imb.: force 20.7% Step Time Lambda 89165000 1783300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00354e+03 1.17351e+04 1.55133e+01 6.00353e+01 -8.94397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38177e+04 -1.48748e+04 -1.23318e+05 3.03896e+04 -9.29284e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 -5.04906e+01 1.93272e-04 DD step 89169999 load imb.: force 22.7% Step Time Lambda 89170000 1783400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98575e+03 1.19461e+04 2.11024e+01 6.55777e+01 -8.93246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36722e+04 -1.49414e+04 -1.22920e+05 3.08592e+04 -9.20605e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 9.07112e+00 1.86540e-04 DD step 89174999 load imb.: force 22.1% Step Time Lambda 89175000 1783500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03887e+03 1.19360e+04 9.70185e+00 5.50757e+01 -8.92954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37562e+04 -1.49995e+04 -1.23012e+05 3.05298e+04 -9.24817e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 -1.08048e+02 1.97167e-04 DD step 89179999 load imb.: force 21.1% Step Time Lambda 89180000 1783600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12653e+03 1.18264e+04 3.23459e+01 5.99153e+01 -8.90355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42513e+04 -1.50444e+04 -1.23286e+05 3.10240e+04 -9.22620e+04 Temperature Pressure (bar) Constr. rmsd 3.03852e+02 7.13017e+01 1.90854e-04 DD step 89184999 load imb.: force 20.2% Step Time Lambda 89185000 1783700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14762e+03 1.19929e+04 1.43310e+01 6.13072e+01 -8.90142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35002e+04 -1.50425e+04 -1.22341e+05 3.01450e+04 -9.21958e+04 Temperature Pressure (bar) Constr. rmsd 2.95243e+02 -1.00840e+02 1.98199e-04 DD step 89189999 load imb.: force 19.8% Step Time Lambda 89190000 1783800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04125e+03 1.20828e+04 1.63393e+01 5.88704e+01 -8.91658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42128e+04 -1.50372e+04 -1.23217e+05 3.05664e+04 -9.26501e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 -3.92914e+01 1.91196e-04 DD step 89194999 load imb.: force 23.1% Step Time Lambda 89195000 1783900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08396e+03 1.20409e+04 2.67693e+01 4.90919e+01 -8.91309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37790e+04 -1.52476e+04 -1.22957e+05 3.03881e+04 -9.25686e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 -1.19559e+01 1.92650e-04 DD step 89199999 load imb.: force 23.1% Step Time Lambda 89200000 1784000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02837e+03 1.20713e+04 1.15179e+01 6.22373e+01 -8.89368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48367e+04 -1.50667e+04 -1.23667e+05 3.08602e+04 -9.28066e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 3.49512e+01 1.88998e-04 DD step 89204999 load imb.: force 22.1% Step Time Lambda 89205000 1784100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96814e+03 1.19562e+04 2.39545e+01 5.66508e+01 -8.91364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42962e+04 -1.49652e+04 -1.23393e+05 3.09948e+04 -9.23980e+04 Temperature Pressure (bar) Constr. rmsd 3.03566e+02 1.53092e+01 2.01296e-04 DD step 89209999 load imb.: force 23.7% Step Time Lambda 89210000 1784200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14785e+03 1.19348e+04 2.80703e+01 4.37440e+01 -8.93765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37410e+04 -1.50656e+04 -1.23029e+05 3.05282e+04 -9.25003e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 1.19072e+02 2.08105e-04 DD step 89214999 load imb.: force 22.7% Step Time Lambda 89215000 1784300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04650e+03 1.19272e+04 2.20108e+01 6.25821e+01 -8.95802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.51154e+04 -1.23703e+05 3.05844e+04 -9.31187e+04 Temperature Pressure (bar) Constr. rmsd 2.99547e+02 5.26325e+01 2.05179e-04 DD step 89219999 load imb.: force 22.2% Step Time Lambda 89220000 1784400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19206e+03 1.17774e+04 8.89475e+00 4.92173e+01 -8.97005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34269e+04 -1.49347e+04 -1.23035e+05 3.04971e+04 -9.25374e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 -5.61424e+01 1.87092e-04 DD step 89224999 load imb.: force 21.5% Step Time Lambda 89225000 1784500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86274e+03 1.18651e+04 1.90001e+01 5.87469e+01 -8.92448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41681e+04 -1.49682e+04 -1.23576e+05 3.04283e+04 -9.31472e+04 Temperature Pressure (bar) Constr. rmsd 2.98018e+02 -4.71085e+01 1.92174e-04 DD step 89229999 load imb.: force 27.1% Step Time Lambda 89230000 1784600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94812e+03 1.20824e+04 2.32766e+01 5.44266e+01 -8.93801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43016e+04 -1.50660e+04 -1.23639e+05 3.06963e+04 -9.29430e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 6.99792e+01 2.11011e-04 DD step 89234999 load imb.: force 23.0% Step Time Lambda 89235000 1784700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12444e+03 1.18564e+04 1.57713e+01 5.87064e+01 -8.90266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40790e+04 -1.50189e+04 -1.23069e+05 3.06511e+04 -9.24181e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 6.86842e+01 2.08390e-04 DD step 89239999 load imb.: force 21.0% Step Time Lambda 89240000 1784800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07626e+03 1.20307e+04 1.21749e+01 6.12140e+01 -8.98065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38983e+04 -1.50605e+04 -1.23585e+05 3.07209e+04 -9.28641e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 -1.17035e+00 1.93370e-04 DD step 89244999 load imb.: force 21.4% Step Time Lambda 89245000 1784900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26458e+03 1.18795e+04 1.90702e+01 5.14444e+01 -8.93424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40288e+04 -1.50914e+04 -1.23248e+05 3.02131e+04 -9.30350e+04 Temperature Pressure (bar) Constr. rmsd 2.95910e+02 3.61992e+01 1.90138e-04 DD step 89249999 load imb.: force 21.8% Step Time Lambda 89250000 1785000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98311e+03 1.17212e+04 2.54772e+01 6.51057e+01 -8.88521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41391e+04 -1.50057e+04 -1.23202e+05 3.08198e+04 -9.23822e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 -4.29214e+00 1.92082e-04 DD step 89254999 load imb.: force 23.7% Step Time Lambda 89255000 1785100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06665e+03 1.18712e+04 1.53576e+01 7.09050e+01 -8.97403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39374e+04 -1.49679e+04 -1.23621e+05 3.04529e+04 -9.31685e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -1.19839e+00 1.96864e-04 DD step 89259999 load imb.: force 23.6% Step Time Lambda 89260000 1785200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09876e+03 1.20410e+04 2.91165e+01 6.40891e+01 -8.94907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36905e+04 -1.51487e+04 -1.23097e+05 3.00989e+04 -9.29980e+04 Temperature Pressure (bar) Constr. rmsd 2.94792e+02 -7.23330e+00 2.07028e-04 DD step 89264999 load imb.: force 20.9% Step Time Lambda 89265000 1785300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01531e+03 1.18418e+04 1.13615e+01 4.14455e+01 -8.89415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36474e+04 -1.49946e+04 -1.22674e+05 2.99933e+04 -9.26802e+04 Temperature Pressure (bar) Constr. rmsd 2.93758e+02 1.20692e+02 1.86513e-04 DD step 89269999 load imb.: force 26.0% Step Time Lambda 89270000 1785400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02876e+03 1.18567e+04 2.04342e+01 6.07341e+01 -8.95773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43052e+04 -1.49661e+04 -1.23882e+05 3.01310e+04 -9.37510e+04 Temperature Pressure (bar) Constr. rmsd 2.95106e+02 4.82718e+01 1.92252e-04 DD step 89274999 load imb.: force 24.8% Step Time Lambda 89275000 1785500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27267e+03 1.19349e+04 9.16760e+00 5.31881e+01 -8.94767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37808e+04 -1.50134e+04 -1.23001e+05 3.11064e+04 -9.18946e+04 Temperature Pressure (bar) Constr. rmsd 3.04659e+02 -2.22735e+01 1.97393e-04 DD step 89279999 load imb.: force 21.9% Step Time Lambda 89280000 1785600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16901e+03 1.18419e+04 2.14446e+01 6.30929e+01 -8.93477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38483e+04 -1.50552e+04 -1.23156e+05 3.05764e+04 -9.25794e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 1.89376e+01 1.93947e-04 DD step 89284999 load imb.: force 20.9% Step Time Lambda 89285000 1785700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17875e+03 1.19150e+04 1.59350e+01 5.97293e+01 -8.91012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37981e+04 -1.50598e+04 -1.22790e+05 3.06571e+04 -9.21326e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 -2.83984e+01 1.97043e-04 DD step 89289999 load imb.: force 24.7% Step Time Lambda 89290000 1785800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03807e+03 1.19376e+04 2.30597e+01 5.32225e+01 -8.96092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37720e+04 -1.50016e+04 -1.23331e+05 3.05430e+04 -9.27879e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 5.41483e+00 1.93525e-04 DD step 89294999 load imb.: force 19.5% Step Time Lambda 89295000 1785900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99341e+03 1.21941e+04 2.46825e+01 5.35664e+01 -8.89254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42717e+04 -1.51459e+04 -1.23077e+05 3.07519e+04 -9.23253e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 9.82824e+01 1.96221e-04 DD step 89299999 load imb.: force 20.8% Step Time Lambda 89300000 1786000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93578e+03 1.19812e+04 1.91673e+01 6.52596e+01 -8.90992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45583e+04 -1.49912e+04 -1.23647e+05 3.06412e+04 -9.30060e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 1.08434e+01 1.97276e-04 DD step 89304999 load imb.: force 24.7% Step Time Lambda 89305000 1786100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01689e+03 1.19953e+04 1.96642e+01 4.74356e+01 -8.93201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43862e+04 -1.51196e+04 -1.23747e+05 3.10107e+04 -9.27359e+04 Temperature Pressure (bar) Constr. rmsd 3.03723e+02 -6.13386e+01 1.94718e-04 DD step 89309999 load imb.: force 22.1% Step Time Lambda 89310000 1786200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14199e+03 1.20604e+04 1.35796e+01 6.88835e+01 -8.89332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40388e+04 -1.50522e+04 -1.22739e+05 3.04864e+04 -9.22529e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 -3.09029e+01 1.91225e-04 DD step 89314999 load imb.: force 21.6% Step Time Lambda 89315000 1786300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15051e+03 1.16988e+04 1.46046e+01 3.64941e+01 -8.97403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34864e+04 -1.50236e+04 -1.23350e+05 3.04554e+04 -9.28945e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 1.33479e+02 1.89629e-04 DD step 89319999 load imb.: force 21.3% Step Time Lambda 89320000 1786400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95035e+03 1.18431e+04 2.45439e+01 6.74833e+01 -8.95771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41539e+04 -1.49781e+04 -1.23824e+05 3.01703e+04 -9.36534e+04 Temperature Pressure (bar) Constr. rmsd 2.95492e+02 3.83805e+01 1.90327e-04 DD step 89324999 load imb.: force 22.9% Step Time Lambda 89325000 1786500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00542e+03 1.18558e+04 2.46091e+01 3.86720e+01 -8.89628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36999e+04 -1.50246e+04 -1.22763e+05 3.09562e+04 -9.18066e+04 Temperature Pressure (bar) Constr. rmsd 3.03188e+02 -2.74802e+01 1.92164e-04 DD step 89329999 load imb.: force 22.6% Step Time Lambda 89330000 1786600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09738e+03 1.18837e+04 1.26394e+01 5.42979e+01 -8.96632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32791e+04 -1.50112e+04 -1.22905e+05 3.06368e+04 -9.22686e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 -1.54019e+02 1.96868e-04 DD step 89334999 load imb.: force 22.0% Step Time Lambda 89335000 1786700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14479e+03 1.19183e+04 1.50702e+01 5.35684e+01 -8.94992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38790e+04 -1.50665e+04 -1.23313e+05 3.05999e+04 -9.27131e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -1.07222e+01 2.04023e-04 DD step 89339999 load imb.: force 19.8% Step Time Lambda 89340000 1786800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92048e+03 1.17589e+04 1.26261e+01 7.41573e+01 -8.92407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37765e+04 -1.49990e+04 -1.23250e+05 3.04762e+04 -9.27738e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 -4.28619e+01 1.96540e-04 DD step 89344999 load imb.: force 19.8% Step Time Lambda 89345000 1786900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24941e+03 1.19477e+04 1.12980e+01 5.58211e+01 -8.97382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42014e+04 -1.51355e+04 -1.23811e+05 3.04004e+04 -9.34104e+04 Temperature Pressure (bar) Constr. rmsd 2.97745e+02 2.43224e+01 2.01684e-04 DD step 89349999 load imb.: force 22.8% Step Time Lambda 89350000 1787000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99309e+03 1.16443e+04 2.51484e+01 6.22004e+01 -8.94112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34827e+04 -1.48651e+04 -1.23034e+05 3.03418e+04 -9.26925e+04 Temperature Pressure (bar) Constr. rmsd 2.97171e+02 -7.02826e+01 1.88802e-04 DD step 89354999 load imb.: force 24.2% Step Time Lambda 89355000 1787100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88423e+03 1.18097e+04 1.53436e+01 4.75968e+01 -8.91773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39273e+04 -1.48779e+04 -1.23226e+05 3.07104e+04 -9.25153e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 -4.23088e-02 2.01908e-04 DD step 89359999 load imb.: force 21.8% Step Time Lambda 89360000 1787200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20216e+03 1.17428e+04 1.03300e+01 4.69517e+01 -8.94621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35325e+04 -1.50220e+04 -1.23014e+05 3.07568e+04 -9.22576e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -6.35827e+01 2.09199e-04 DD step 89364999 load imb.: force 22.1% Step Time Lambda 89365000 1787300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93643e+03 1.20512e+04 2.05752e+01 4.60596e+01 -8.95766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39738e+04 -1.51156e+04 -1.23612e+05 3.08638e+04 -9.27479e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 -1.67301e+01 2.08955e-04 DD step 89369999 load imb.: force 22.0% Step Time Lambda 89370000 1787400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99033e+03 1.19143e+04 2.03171e+01 6.13692e+01 -8.91431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40626e+04 -1.50130e+04 -1.23232e+05 3.00839e+04 -9.31486e+04 Temperature Pressure (bar) Constr. rmsd 2.94645e+02 -3.24291e+01 1.92779e-04 DD step 89374999 load imb.: force 21.5% Step Time Lambda 89375000 1787500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06868e+03 1.17251e+04 2.05583e+01 6.01026e+01 -8.95695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36289e+04 -1.50705e+04 -1.23394e+05 3.03959e+04 -9.29985e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 8.67731e+00 1.96690e-04 DD step 89379999 load imb.: force 19.8% Step Time Lambda 89380000 1787600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86405e+03 1.17472e+04 5.32530e+00 4.74927e+01 -8.91341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38016e+04 -1.50262e+04 -1.23298e+05 3.06212e+04 -9.26766e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 5.03741e+01 2.00332e-04 DD step 89384999 load imb.: force 21.6% Step Time Lambda 89385000 1787700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10036e+03 1.18798e+04 1.69561e+01 6.35448e+01 -8.91930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41195e+04 -1.49286e+04 -1.23180e+05 3.07790e+04 -9.24014e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 -3.42132e+01 1.82110e-04 DD step 89389999 load imb.: force 23.5% Step Time Lambda 89390000 1787800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08222e+03 1.16260e+04 9.42949e+00 6.47308e+01 -8.89601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37203e+04 -1.49004e+04 -1.22798e+05 3.07993e+04 -9.19991e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -5.20889e-01 1.92032e-04 DD step 89394999 load imb.: force 20.4% Step Time Lambda 89395000 1787900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98469e+03 1.17758e+04 2.36936e+01 6.09836e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34794e+04 -1.50032e+04 -1.23012e+05 3.07808e+04 -9.22313e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 2.25778e+01 1.98211e-04 DD step 89399999 load imb.: force 25.3% Step Time Lambda 89400000 1788000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13639e+03 1.19302e+04 7.50235e+00 5.38132e+01 -8.92358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45888e+04 -1.50533e+04 -1.23750e+05 3.02974e+04 -9.34526e+04 Temperature Pressure (bar) Constr. rmsd 2.96736e+02 -4.00491e+01 1.94967e-04 DD step 89404999 load imb.: force 23.2% Step Time Lambda 89405000 1788100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25324e+03 1.18732e+04 1.30347e+01 5.34175e+01 -8.91476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39033e+04 -1.50187e+04 -1.22877e+05 3.07464e+04 -9.21303e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 -7.91388e+00 1.92669e-04 DD step 89409999 load imb.: force 18.4% Step Time Lambda 89410000 1788200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06248e+03 1.20054e+04 2.27710e+01 5.06106e+01 -8.98838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41944e+04 -1.50830e+04 -1.24020e+05 3.07110e+04 -9.33089e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 -7.27188e+00 1.82821e-04 DD step 89414999 load imb.: force 20.6% Step Time Lambda 89415000 1788300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07309e+03 1.22072e+04 8.31407e+00 7.28006e+01 -8.97311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46012e+04 -1.52630e+04 -1.24234e+05 3.04352e+04 -9.37988e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 1.42950e+01 2.04193e-04 DD step 89419999 load imb.: force 21.5% Step Time Lambda 89420000 1788400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99422e+03 1.20636e+04 1.24463e+01 5.69743e+01 -8.93656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38384e+04 -1.50842e+04 -1.23161e+05 3.08783e+04 -9.22826e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 8.59298e+01 1.95671e-04 DD step 89424999 load imb.: force 21.6% Step Time Lambda 89425000 1788500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03250e+03 1.20508e+04 7.62623e+00 5.91847e+01 -8.96384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.51408e+04 -1.24204e+05 3.02902e+04 -9.39134e+04 Temperature Pressure (bar) Constr. rmsd 2.96666e+02 3.16132e+01 1.89851e-04 DD step 89429999 load imb.: force 20.3% Step Time Lambda 89430000 1788600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02330e+03 1.21389e+04 1.29736e+01 4.89464e+01 -8.90706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39843e+04 -1.50515e+04 -1.22882e+05 3.07024e+04 -9.21798e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 5.34616e+01 2.07640e-04 DD step 89434999 load imb.: force 21.7% Step Time Lambda 89435000 1788700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03699e+03 1.15860e+04 1.47604e+01 5.73429e+01 -8.93944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32459e+04 -1.48442e+04 -1.22789e+05 3.07702e+04 -9.20192e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 5.73950e+01 1.94000e-04 DD step 89439999 load imb.: force 20.4% Step Time Lambda 89440000 1788800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10847e+03 1.19966e+04 1.89712e+01 6.44110e+01 -8.91013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43183e+04 -1.49995e+04 -1.23231e+05 3.05291e+04 -9.27015e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 2.12234e+00 1.96580e-04 DD step 89444999 load imb.: force 25.5% Step Time Lambda 89445000 1788900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99692e+03 1.19106e+04 1.34374e+01 4.70085e+01 -8.91543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37892e+04 -1.50139e+04 -1.22989e+05 3.04762e+04 -9.25133e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 -9.88518e+01 2.02273e-04 DD step 89449999 load imb.: force 23.6% Step Time Lambda 89450000 1789000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13697e+03 1.17190e+04 1.90852e+01 5.51898e+01 -8.97667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33023e+04 -1.48802e+04 -1.23019e+05 3.09559e+04 -9.20631e+04 Temperature Pressure (bar) Constr. rmsd 3.03185e+02 1.20177e+02 1.97397e-04 DD step 89454999 load imb.: force 23.5% Step Time Lambda 89455000 1789100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05926e+03 1.19474e+04 1.66363e+01 6.19126e+01 -8.90504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45131e+04 -1.49261e+04 -1.23404e+05 3.04216e+04 -9.29828e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 1.27857e+02 1.95877e-04 DD step 89459999 load imb.: force 21.7% Step Time Lambda 89460000 1789200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33292e+03 1.19083e+04 1.91003e+01 7.47151e+01 -8.88264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38443e+04 -1.51049e+04 -1.22441e+05 3.09968e+04 -9.14437e+04 Temperature Pressure (bar) Constr. rmsd 3.03586e+02 6.92818e+01 2.07011e-04 DD step 89464999 load imb.: force 21.6% Step Time Lambda 89465000 1789300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06983e+03 1.19202e+04 8.59320e+00 5.34702e+01 -8.88481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34564e+04 -1.50614e+04 -1.22314e+05 3.12326e+04 -9.10812e+04 Temperature Pressure (bar) Constr. rmsd 3.05896e+02 2.99243e+01 2.15017e-04 DD step 89469999 load imb.: force 22.0% Step Time Lambda 89470000 1789400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21239e+03 1.19946e+04 2.11535e+01 4.45674e+01 -8.91595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39260e+04 -1.51747e+04 -1.22988e+05 3.06431e+04 -9.23445e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 5.01099e+01 2.01925e-04 DD step 89474999 load imb.: force 23.2% Step Time Lambda 89475000 1789500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15297e+03 1.18421e+04 3.10565e+01 5.74504e+01 -8.95586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35945e+04 -1.50246e+04 -1.23094e+05 3.03925e+04 -9.27017e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 -5.14482e+01 1.94726e-04 DD step 89479999 load imb.: force 21.9% Step Time Lambda 89480000 1789600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19974e+03 1.20341e+04 1.89971e+01 5.27261e+01 -8.96068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.51659e+04 -1.24237e+05 3.06209e+04 -9.36164e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -1.08640e+01 1.96495e-04 DD step 89484999 load imb.: force 19.6% Step Time Lambda 89485000 1789700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13557e+03 1.16780e+04 2.16839e+01 5.05396e+01 -8.96378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39228e+04 -1.49772e+04 -1.23652e+05 3.04165e+04 -9.32355e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 -2.49041e+01 1.89245e-04 DD step 89489999 load imb.: force 19.6% Step Time Lambda 89490000 1789800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12769e+03 1.19774e+04 1.12686e+01 6.11706e+01 -8.94239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36918e+04 -1.50502e+04 -1.22988e+05 3.02018e+04 -9.27866e+04 Temperature Pressure (bar) Constr. rmsd 2.95799e+02 -1.64513e+01 1.93706e-04 DD step 89494999 load imb.: force 22.9% Step Time Lambda 89495000 1789900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10039e+03 1.16684e+04 2.63423e+01 7.45777e+01 -8.93352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36018e+04 -1.48792e+04 -1.22946e+05 3.04752e+04 -9.24712e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 1.91398e+01 1.82824e-04 DD step 89499999 load imb.: force 23.8% Step Time Lambda 89500000 1790000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05044e+03 1.18827e+04 2.11109e+01 7.07833e+01 -8.89803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38515e+04 -1.49260e+04 -1.22733e+05 3.01649e+04 -9.25679e+04 Temperature Pressure (bar) Constr. rmsd 2.95438e+02 -3.82277e+01 1.94670e-04 DD step 89504999 load imb.: force 20.3% Step Time Lambda 89505000 1790100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02298e+03 1.19437e+04 1.49596e+01 5.74746e+01 -8.90624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43555e+04 -1.49363e+04 -1.23315e+05 3.09814e+04 -9.23337e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 4.96356e+00 1.91769e-04 DD step 89509999 load imb.: force 21.8% Step Time Lambda 89510000 1790200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01432e+03 1.17226e+04 2.11993e+01 6.03551e+01 -8.91620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34746e+04 -1.49213e+04 -1.22739e+05 3.04429e+04 -9.22964e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 3.25257e+01 2.04324e-04 DD step 89514999 load imb.: force 20.0% Step Time Lambda 89515000 1790300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11941e+03 1.16877e+04 1.17535e+01 4.13333e+01 -8.90047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35271e+04 -1.49680e+04 -1.22640e+05 3.04884e+04 -9.21513e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 1.38732e+00 1.93243e-04 DD step 89519999 load imb.: force 23.3% Step Time Lambda 89520000 1790400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93300e+03 1.15203e+04 2.02890e+01 4.14615e+01 -8.97089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36227e+04 -1.48536e+04 -1.23670e+05 3.04369e+04 -9.32332e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 4.43133e+01 1.96432e-04 DD step 89524999 load imb.: force 22.0% Step Time Lambda 89525000 1790500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05491e+03 1.20520e+04 1.26280e+01 5.58771e+01 -8.90255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41987e+04 -1.50432e+04 -1.23092e+05 3.07535e+04 -9.23385e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 9.52956e+00 2.02660e-04 DD step 89529999 load imb.: force 21.8% Step Time Lambda 89530000 1790600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00984e+03 1.18452e+04 2.24394e+01 5.74533e+01 -8.82742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36616e+04 -1.50303e+04 -1.22031e+05 3.05569e+04 -9.14743e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 3.52085e+01 1.96493e-04 DD step 89534999 load imb.: force 20.9% Step Time Lambda 89535000 1790700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13161e+03 1.19599e+04 2.33720e+01 4.43165e+01 -8.98805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36988e+04 -1.51379e+04 -1.23558e+05 3.07360e+04 -9.28220e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 3.06901e+01 1.99325e-04 DD step 89539999 load imb.: force 20.5% Step Time Lambda 89540000 1790800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11848e+03 1.21135e+04 1.01870e+01 5.99426e+01 -8.93592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47959e+04 -1.50528e+04 -1.23906e+05 3.11526e+04 -9.27533e+04 Temperature Pressure (bar) Constr. rmsd 3.05112e+02 1.90095e+01 2.11784e-04 DD step 89544999 load imb.: force 21.1% Step Time Lambda 89545000 1790900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11040e+03 1.17963e+04 2.35910e+01 5.93666e+01 -8.94522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45958e+04 -1.50842e+04 -1.24143e+05 3.06644e+04 -9.34781e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 -4.34177e+01 2.03469e-04 DD step 89549999 load imb.: force 21.0% Step Time Lambda 89550000 1791000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09634e+03 1.19696e+04 1.22571e+01 6.79554e+01 -8.93971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38042e+04 -1.50427e+04 -1.23098e+05 3.07942e+04 -9.23036e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 -3.49166e+01 2.07970e-04 DD step 89554999 load imb.: force 19.7% Step Time Lambda 89555000 1791100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10225e+03 1.20248e+04 1.10202e+01 6.47048e+01 -8.90461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45443e+04 -1.50570e+04 -1.23445e+05 3.03479e+04 -9.30967e+04 Temperature Pressure (bar) Constr. rmsd 2.97231e+02 6.03912e+01 1.97317e-04 DD step 89559999 load imb.: force 21.7% Step Time Lambda 89560000 1791200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02202e+03 1.18718e+04 1.03225e+01 7.85378e+01 -8.95054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39203e+04 -1.49653e+04 -1.23408e+05 3.06580e+04 -9.27502e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 4.31429e+01 1.99638e-04 DD step 89564999 load imb.: force 22.2% Step Time Lambda 89565000 1791300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05269e+03 1.18184e+04 6.51242e+00 4.70519e+01 -8.90689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41957e+04 -1.50887e+04 -1.23429e+05 3.06428e+04 -9.27858e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 -6.08720e+01 2.00989e-04 DD step 89569999 load imb.: force 19.8% Step Time Lambda 89570000 1791400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94736e+03 1.16483e+04 8.29676e+00 5.86855e+01 -8.91996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40192e+04 -1.47881e+04 -1.23344e+05 3.07214e+04 -9.26228e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 8.34972e+01 1.95760e-04 Writing checkpoint, step 89574345 at Fri Apr 3 15:08:43 2015 DD step 89574999 load imb.: force 20.9% Step Time Lambda 89575000 1791500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17775e+03 1.20022e+04 1.22353e+01 5.22880e+01 -8.90209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38143e+04 -1.51398e+04 -1.22730e+05 3.01461e+04 -9.25843e+04 Temperature Pressure (bar) Constr. rmsd 2.95254e+02 -8.56298e+01 1.90968e-04 DD step 89579999 load imb.: force 27.3% Step Time Lambda 89580000 1791600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15418e+03 1.16870e+04 1.54347e+01 4.55663e+01 -8.91742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39757e+04 -1.49622e+04 -1.23210e+05 3.04569e+04 -9.27530e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 -4.23653e+01 1.91602e-04 DD step 89584999 load imb.: force 19.2% Step Time Lambda 89585000 1791700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36735e+03 1.20023e+04 1.44148e+01 6.81850e+01 -8.94117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39973e+04 -1.51559e+04 -1.23113e+05 3.07537e+04 -9.23589e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 2.15342e+01 1.95203e-04 DD step 89589999 load imb.: force 22.9% Step Time Lambda 89590000 1791800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00578e+03 1.17078e+04 1.71620e+01 6.99527e+01 -8.91142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36373e+04 -1.49255e+04 -1.22876e+05 3.02553e+04 -9.26210e+04 Temperature Pressure (bar) Constr. rmsd 2.96324e+02 5.45869e+00 1.92402e-04 DD step 89594999 load imb.: force 18.9% Step Time Lambda 89595000 1791900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91095e+03 1.18385e+04 1.27808e+01 5.59033e+01 -8.97304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32529e+04 -1.49474e+04 -1.23113e+05 3.02862e+04 -9.28264e+04 Temperature Pressure (bar) Constr. rmsd 2.96626e+02 6.17036e+01 2.02009e-04 DD step 89599999 load imb.: force 23.7% Step Time Lambda 89600000 1792000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20680e+03 1.20635e+04 1.82161e+01 6.02362e+01 -8.96224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43708e+04 -1.51346e+04 -1.23779e+05 3.07170e+04 -9.30622e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 8.32150e+01 2.01470e-04 DD step 89604999 load imb.: force 19.2% Step Time Lambda 89605000 1792100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88306e+03 1.20000e+04 2.24502e+01 4.49447e+01 -8.92611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43178e+04 -1.50547e+04 -1.23683e+05 3.05613e+04 -9.31220e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 -1.39781e+02 2.03027e-04 DD step 89609999 load imb.: force 23.1% Step Time Lambda 89610000 1792200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15357e+03 1.20386e+04 1.04377e+01 4.93836e+01 -8.91351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40460e+04 -1.50749e+04 -1.23004e+05 3.08759e+04 -9.21282e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 -8.04221e+01 2.04473e-04 DD step 89614999 load imb.: force 22.3% Step Time Lambda 89615000 1792300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04727e+03 1.19504e+04 1.12387e+01 5.74101e+01 -8.90442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36618e+04 -1.50276e+04 -1.22667e+05 3.09722e+04 -9.16952e+04 Temperature Pressure (bar) Constr. rmsd 3.03345e+02 -2.32253e+01 2.06250e-04 DD step 89619999 load imb.: force 20.7% Step Time Lambda 89620000 1792400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90842e+03 1.20108e+04 2.68520e+01 4.95077e+01 -8.92028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41308e+04 -1.50020e+04 -1.23340e+05 3.08425e+04 -9.24974e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 4.07259e+01 2.01361e-04 DD step 89624999 load imb.: force 25.2% Step Time Lambda 89625000 1792500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18379e+03 1.20265e+04 1.15144e+01 5.71208e+01 -8.91085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45531e+04 -1.50664e+04 -1.23449e+05 3.03784e+04 -9.30706e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 1.91090e+01 2.05460e-04 DD step 89629999 load imb.: force 23.8% Step Time Lambda 89630000 1792600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90715e+03 1.17789e+04 2.29978e+01 6.50651e+01 -8.96475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32245e+04 -1.49912e+04 -1.23089e+05 3.13504e+04 -9.17386e+04 Temperature Pressure (bar) Constr. rmsd 3.07050e+02 2.12364e+01 1.91828e-04 DD step 89634999 load imb.: force 19.9% Step Time Lambda 89635000 1792700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11979e+03 1.20415e+04 8.53096e+00 5.50043e+01 -8.96008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.50876e+04 -1.23514e+05 3.05568e+04 -9.29571e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 4.54189e+01 1.91756e-04 DD step 89639999 load imb.: force 20.3% Step Time Lambda 89640000 1792800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13705e+03 1.19021e+04 1.09319e+01 5.77743e+01 -8.92157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40095e+04 -1.49320e+04 -1.23049e+05 3.09439e+04 -9.21054e+04 Temperature Pressure (bar) Constr. rmsd 3.03068e+02 7.92668e+01 2.03907e-04 DD step 89644999 load imb.: force 21.1% Step Time Lambda 89645000 1792900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08669e+03 1.16716e+04 1.14652e+01 7.58618e+01 -8.97061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36686e+04 -1.48900e+04 -1.23419e+05 3.12254e+04 -9.21937e+04 Temperature Pressure (bar) Constr. rmsd 3.05824e+02 7.65829e+00 2.03635e-04 DD step 89649999 load imb.: force 19.8% Step Time Lambda 89650000 1793000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91323e+03 1.18008e+04 2.00787e+01 5.89309e+01 -8.95376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36851e+04 -1.49387e+04 -1.23368e+05 3.11240e+04 -9.22444e+04 Temperature Pressure (bar) Constr. rmsd 3.04832e+02 1.30752e+01 2.01301e-04 DD step 89654999 load imb.: force 25.4% Step Time Lambda 89655000 1793100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94463e+03 1.17302e+04 1.81664e+01 6.11054e+01 -8.92704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36032e+04 -1.49330e+04 -1.23053e+05 3.08056e+04 -9.22470e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 -1.37739e+02 1.94815e-04 DD step 89659999 load imb.: force 22.9% Step Time Lambda 89660000 1793200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04305e+03 1.17204e+04 2.89311e+01 6.59619e+01 -8.94965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36234e+04 -1.50623e+04 -1.23324e+05 3.06271e+04 -9.26969e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 -1.09852e+02 1.89896e-04 DD step 89664999 load imb.: force 24.1% Step Time Lambda 89665000 1793300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96818e+03 1.18781e+04 1.22031e+01 5.72588e+01 -8.98702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.49625e+04 -1.24136e+05 3.03606e+04 -9.37756e+04 Temperature Pressure (bar) Constr. rmsd 2.97355e+02 7.16753e+01 1.86432e-04 DD step 89669999 load imb.: force 23.6% Step Time Lambda 89670000 1793400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09879e+03 1.18146e+04 6.26617e+00 7.31495e+01 -8.95033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38478e+04 -1.49824e+04 -1.23341e+05 3.06610e+04 -9.26796e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 8.22590e+01 2.06881e-04 DD step 89674999 load imb.: force 22.0% Step Time Lambda 89675000 1793500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91565e+03 1.18785e+04 6.63830e+00 4.37548e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.50133e+04 -1.23385e+05 3.04717e+04 -9.29136e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 -8.18196e+01 1.98759e-04 DD step 89679999 load imb.: force 23.8% Step Time Lambda 89680000 1793600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99683e+03 1.18965e+04 2.09324e+01 5.26109e+01 -8.97091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38339e+04 -1.50866e+04 -1.23663e+05 3.06166e+04 -9.30460e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 3.78829e+01 2.01660e-04 DD step 89684999 load imb.: force 21.6% Step Time Lambda 89685000 1793700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10479e+03 1.18253e+04 4.35901e+00 5.56910e+01 -8.92001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39676e+04 -1.50793e+04 -1.23257e+05 3.07826e+04 -9.24743e+04 Temperature Pressure (bar) Constr. rmsd 3.01488e+02 -3.57931e+01 1.99889e-04 DD step 89689999 load imb.: force 23.5% Step Time Lambda 89690000 1793800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16449e+03 1.19053e+04 1.88215e+01 6.15619e+01 -8.89541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41705e+04 -1.50493e+04 -1.23024e+05 3.05074e+04 -9.25163e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 2.61726e+01 1.93654e-04 DD step 89694999 load imb.: force 25.4% Step Time Lambda 89695000 1793900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98088e+03 1.20057e+04 2.52546e+01 4.88709e+01 -8.92774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42131e+04 -1.51107e+04 -1.23540e+05 3.06676e+04 -9.28728e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -5.20999e+01 2.05622e-04 DD step 89699999 load imb.: force 25.3% Step Time Lambda 89700000 1794000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.19059e+04 1.99745e+01 6.33856e+01 -8.92769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38512e+04 -1.50392e+04 -1.23129e+05 3.09850e+04 -9.21440e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 -1.57684e+01 2.04339e-04 DD step 89704999 load imb.: force 21.5% Step Time Lambda 89705000 1794100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07799e+03 1.20081e+04 1.72281e+01 6.21627e+01 -8.89986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38353e+04 -1.50688e+04 -1.22737e+05 3.11924e+04 -9.15448e+04 Temperature Pressure (bar) Constr. rmsd 3.05502e+02 2.18362e+01 1.90413e-04 DD step 89709999 load imb.: force 24.6% Step Time Lambda 89710000 1794200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99161e+03 1.16802e+04 1.35706e+01 4.55214e+01 -8.95999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37595e+04 -1.48569e+04 -1.23485e+05 3.02668e+04 -9.32186e+04 Temperature Pressure (bar) Constr. rmsd 2.96436e+02 -3.26639e+01 1.99840e-04 DD step 89714999 load imb.: force 20.5% Step Time Lambda 89715000 1794300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87262e+03 1.18139e+04 1.55391e+01 5.84354e+01 -8.93153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37293e+04 -1.50538e+04 -1.23338e+05 3.10965e+04 -9.22414e+04 Temperature Pressure (bar) Constr. rmsd 3.04563e+02 -5.70396e+01 1.95743e-04 DD step 89719999 load imb.: force 23.6% Step Time Lambda 89720000 1794400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88924e+03 1.18961e+04 9.34471e+00 5.41306e+01 -8.94130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33372e+04 -1.50258e+04 -1.22927e+05 3.02940e+04 -9.26332e+04 Temperature Pressure (bar) Constr. rmsd 2.96702e+02 -1.11604e+02 1.94497e-04 DD step 89724999 load imb.: force 21.8% Step Time Lambda 89725000 1794500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91993e+03 1.17328e+04 1.33812e+01 6.50525e+01 -8.91257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40970e+04 -1.50400e+04 -1.23531e+05 3.04665e+04 -9.30649e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 2.98971e+01 1.80767e-04 DD step 89729999 load imb.: force 21.5% Step Time Lambda 89730000 1794600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98537e+03 1.18893e+04 1.39601e+01 7.40044e+01 -8.95223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31200e+04 -1.49268e+04 -1.22607e+05 3.07403e+04 -9.18662e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 2.29081e+01 2.05005e-04 DD step 89734999 load imb.: force 19.0% Step Time Lambda 89735000 1794700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11391e+03 1.18998e+04 1.61802e+01 4.58204e+01 -8.95685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37373e+04 -1.51178e+04 -1.23348e+05 3.03174e+04 -9.30304e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 -5.66660e+01 1.98058e-04 DD step 89739999 load imb.: force 21.1% Step Time Lambda 89740000 1794800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10434e+03 1.21678e+04 6.85546e+00 5.03602e+01 -8.96153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38302e+04 -1.50739e+04 -1.23190e+05 3.06037e+04 -9.25862e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -6.62599e+00 2.06641e-04 DD step 89744999 load imb.: force 20.5% Step Time Lambda 89745000 1794900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07221e+03 1.18951e+04 2.52096e+01 7.25453e+01 -8.95637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41473e+04 -1.49394e+04 -1.23585e+05 3.09529e+04 -9.26325e+04 Temperature Pressure (bar) Constr. rmsd 3.03156e+02 6.11647e-01 1.97603e-04 DD step 89749999 load imb.: force 23.0% Step Time Lambda 89750000 1795000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05800e+03 1.18706e+04 1.78548e+01 7.84483e+01 -8.93639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36446e+04 -1.49584e+04 -1.22942e+05 3.07258e+04 -9.22162e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 3.83915e+01 2.02302e-04 DD step 89754999 load imb.: force 22.3% Step Time Lambda 89755000 1795100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09618e+03 1.17773e+04 3.22512e+01 5.60823e+01 -8.97164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32149e+04 -1.48893e+04 -1.22859e+05 3.04851e+04 -9.23737e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 -3.31662e-01 1.95855e-04 DD step 89759999 load imb.: force 21.0% Step Time Lambda 89760000 1795200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08839e+03 1.19349e+04 1.45389e+01 8.16254e+01 -8.85591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35199e+04 -1.51008e+04 -1.22060e+05 3.09424e+04 -9.11180e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 3.79937e+00 2.00529e-04 DD step 89764999 load imb.: force 20.8% Step Time Lambda 89765000 1795300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07842e+03 1.16941e+04 1.38287e+01 4.13073e+01 -8.94793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39946e+04 -1.49288e+04 -1.23575e+05 3.07069e+04 -9.28682e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -4.40170e+01 2.03637e-04 DD step 89769999 load imb.: force 26.6% Step Time Lambda 89770000 1795400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12080e+03 1.19897e+04 2.00173e+01 6.83621e+01 -8.95004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40675e+04 -1.50435e+04 -1.23413e+05 3.03483e+04 -9.30642e+04 Temperature Pressure (bar) Constr. rmsd 2.97235e+02 1.09592e+02 1.99223e-04 DD step 89774999 load imb.: force 21.2% Step Time Lambda 89775000 1795500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14639e+03 1.17429e+04 1.55208e+01 3.80959e+01 -8.98076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36289e+04 -1.50662e+04 -1.23560e+05 3.00807e+04 -9.34790e+04 Temperature Pressure (bar) Constr. rmsd 2.94614e+02 9.69672e+01 1.97422e-04 DD step 89779999 load imb.: force 24.2% Step Time Lambda 89780000 1795600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05739e+03 1.20283e+04 9.27319e+00 6.55804e+01 -8.86923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44852e+04 -1.51187e+04 -1.23136e+05 3.07642e+04 -9.23714e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 -3.40442e+01 1.97853e-04 DD step 89784999 load imb.: force 19.9% Step Time Lambda 89785000 1795700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04542e+03 1.19601e+04 2.08402e+01 6.37764e+01 -8.94878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35956e+04 -1.51494e+04 -1.23143e+05 3.06026e+04 -9.25400e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -9.47322e+01 1.92187e-04 DD step 89789999 load imb.: force 21.1% Step Time Lambda 89790000 1795800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98996e+03 1.17084e+04 2.11232e+01 5.01538e+01 -8.89096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34130e+04 -1.47590e+04 -1.22312e+05 3.08463e+04 -9.14657e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 3.67909e+01 2.04729e-04 DD step 89794999 load imb.: force 23.6% Step Time Lambda 89795000 1795900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04827e+03 1.18638e+04 2.57998e+01 5.86445e+01 -8.91255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38961e+04 -1.49635e+04 -1.22988e+05 3.10695e+04 -9.19190e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 5.93981e+01 1.99946e-04 DD step 89799999 load imb.: force 20.6% Step Time Lambda 89800000 1796000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94981e+03 1.18772e+04 2.35169e+01 3.77253e+01 -8.91005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39921e+04 -1.48634e+04 -1.23068e+05 3.07447e+04 -9.23231e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 8.41867e+01 1.95936e-04 DD step 89804999 load imb.: force 24.3% Step Time Lambda 89805000 1796100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00780e+03 1.18816e+04 1.93857e+01 6.97771e+01 -8.86087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48960e+04 -1.50261e+04 -1.23552e+05 3.09166e+04 -9.26357e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 6.80722e+01 2.12869e-04 DD step 89809999 load imb.: force 21.1% Step Time Lambda 89810000 1796200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06143e+03 1.16861e+04 2.61022e+01 9.00954e+01 -8.88950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34833e+04 -1.48817e+04 -1.22396e+05 3.01163e+04 -9.22799e+04 Temperature Pressure (bar) Constr. rmsd 2.94962e+02 -1.87745e+01 1.92320e-04 DD step 89814999 load imb.: force 23.7% Step Time Lambda 89815000 1796300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14678e+03 1.17553e+04 2.57709e+01 4.66070e+01 -8.96168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41001e+04 -1.50452e+04 -1.23788e+05 3.06592e+04 -9.31284e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 -1.19364e+01 2.00850e-04 DD step 89819999 load imb.: force 22.6% Step Time Lambda 89820000 1796400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11902e+03 1.19797e+04 2.40199e+01 5.60813e+01 -8.91499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35562e+04 -1.51140e+04 -1.22641e+05 3.09304e+04 -9.17109e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 2.67005e+01 2.02262e-04 DD step 89824999 load imb.: force 25.8% Step Time Lambda 89825000 1796500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02155e+03 1.20115e+04 9.63206e+00 6.94618e+01 -8.89597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47611e+04 -1.49244e+04 -1.23533e+05 3.05429e+04 -9.29900e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 1.34385e+02 1.99728e-04 DD step 89829999 load imb.: force 20.1% Step Time Lambda 89830000 1796600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99695e+03 1.18851e+04 1.97690e+01 9.92884e+01 -8.91050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.49347e+04 -1.23007e+05 3.13431e+04 -9.16637e+04 Temperature Pressure (bar) Constr. rmsd 3.06978e+02 2.94690e+01 1.97533e-04 DD step 89834999 load imb.: force 20.8% Step Time Lambda 89835000 1796700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04339e+03 1.16947e+04 9.08150e+00 7.50253e+01 -8.92609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35598e+04 -1.48731e+04 -1.22872e+05 3.05494e+04 -9.23223e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 -1.90375e+01 1.96444e-04 DD step 89839999 load imb.: force 21.6% Step Time Lambda 89840000 1796800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98364e+03 1.19152e+04 1.75462e+01 6.28620e+01 -8.92866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38760e+04 -1.49576e+04 -1.23141e+05 3.07720e+04 -9.23691e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 8.51771e+01 1.98229e-04 DD step 89844999 load imb.: force 22.9% Step Time Lambda 89845000 1796900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93143e+03 1.19250e+04 2.05377e+01 5.61681e+01 -8.88795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36117e+04 -1.50258e+04 -1.22584e+05 3.05615e+04 -9.20223e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 -1.64719e+00 1.99904e-04 DD step 89849999 load imb.: force 21.6% Step Time Lambda 89850000 1797000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15500e+03 1.17693e+04 7.87168e+00 5.75713e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36224e+04 -1.51191e+04 -1.23062e+05 3.05109e+04 -9.25513e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -5.23654e+01 1.91620e-04 DD step 89854999 load imb.: force 21.9% Step Time Lambda 89855000 1797100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74150e+03 1.18189e+04 1.61867e+01 6.98892e+01 -8.87497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.48790e+04 -1.22952e+05 3.08169e+04 -9.21350e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -5.80522e+01 2.00107e-04 DD step 89859999 load imb.: force 21.8% Step Time Lambda 89860000 1797200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91844e+03 1.18481e+04 1.74977e+01 6.26773e+01 -8.90556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41807e+04 -1.49432e+04 -1.23333e+05 3.09689e+04 -9.23639e+04 Temperature Pressure (bar) Constr. rmsd 3.03313e+02 4.87528e+01 1.95598e-04 DD step 89864999 load imb.: force 23.6% Step Time Lambda 89865000 1797300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00935e+03 1.19230e+04 1.22359e+01 8.13845e+01 -8.96138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34275e+04 -1.50069e+04 -1.23022e+05 3.06938e+04 -9.23284e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 5.95660e+01 1.85835e-04 DD step 89869999 load imb.: force 20.8% Step Time Lambda 89870000 1797400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02583e+03 1.16651e+04 1.80754e+01 6.12270e+01 -8.89179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32710e+04 -1.48442e+04 -1.22263e+05 3.10874e+04 -9.11754e+04 Temperature Pressure (bar) Constr. rmsd 3.04474e+02 -1.10923e-01 1.97054e-04 DD step 89874999 load imb.: force 27.9% Step Time Lambda 89875000 1797500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01178e+03 1.20136e+04 1.05047e+01 4.97461e+01 -8.93492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40885e+04 -1.51313e+04 -1.23483e+05 3.01551e+04 -9.33283e+04 Temperature Pressure (bar) Constr. rmsd 2.95343e+02 -1.61627e+02 1.88693e-04 DD step 89879999 load imb.: force 21.7% Step Time Lambda 89880000 1797600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94957e+03 1.19797e+04 1.87635e+01 7.40207e+01 -8.95277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35419e+04 -1.49926e+04 -1.23040e+05 3.06736e+04 -9.23665e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -8.34063e+00 1.92603e-04 DD step 89884999 load imb.: force 24.5% Step Time Lambda 89885000 1797700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01981e+03 1.20462e+04 2.59385e+01 5.78085e+01 -8.95250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.50998e+04 -1.23890e+05 3.04235e+04 -9.34664e+04 Temperature Pressure (bar) Constr. rmsd 2.97971e+02 9.97810e+01 2.06784e-04 DD step 89889999 load imb.: force 21.7% Step Time Lambda 89890000 1797800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24332e+03 1.18747e+04 1.65168e+01 5.92689e+01 -8.97117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36445e+04 -1.49723e+04 -1.23135e+05 3.05106e+04 -9.26241e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 6.60113e+01 2.02708e-04 DD step 89894999 load imb.: force 22.5% Step Time Lambda 89895000 1797900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87647e+03 1.19306e+04 2.83372e+01 6.38310e+01 -8.90569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34571e+04 -1.49631e+04 -1.22578e+05 3.10703e+04 -9.15075e+04 Temperature Pressure (bar) Constr. rmsd 3.04306e+02 -5.17193e+01 1.97568e-04 DD step 89899999 load imb.: force 19.9% Step Time Lambda 89900000 1798000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93363e+03 1.19867e+04 7.98620e+00 6.92426e+01 -8.89711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38398e+04 -1.49673e+04 -1.22781e+05 3.12434e+04 -9.15373e+04 Temperature Pressure (bar) Constr. rmsd 3.06001e+02 -2.01584e+01 2.02386e-04 DD step 89904999 load imb.: force 22.8% Step Time Lambda 89905000 1798100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12611e+03 1.21556e+04 9.54370e+00 4.10774e+01 -8.91862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.49936e+04 -1.23574e+05 3.06350e+04 -9.29394e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 9.23854e+01 1.93642e-04 DD step 89909999 load imb.: force 20.5% Step Time Lambda 89910000 1798200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21273e+03 1.18928e+04 2.56213e+01 5.18714e+01 -8.94860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31031e+04 -1.50134e+04 -1.22420e+05 3.05002e+04 -9.19193e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 9.25205e+00 2.04286e-04 DD step 89914999 load imb.: force 20.3% Step Time Lambda 89915000 1798300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96716e+03 1.18436e+04 1.45239e+01 6.22292e+01 -8.89428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38245e+04 -1.48649e+04 -1.22745e+05 3.08900e+04 -9.18547e+04 Temperature Pressure (bar) Constr. rmsd 3.02540e+02 -3.37251e+01 2.06847e-04 DD step 89919999 load imb.: force 25.1% Step Time Lambda 89920000 1798400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06608e+03 1.21357e+04 1.01750e+01 5.20142e+01 -8.86332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43755e+04 -1.50900e+04 -1.22835e+05 3.04288e+04 -9.24061e+04 Temperature Pressure (bar) Constr. rmsd 2.98022e+02 1.08838e+02 1.97252e-04 DD step 89924999 load imb.: force 21.3% Step Time Lambda 89925000 1798500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19889e+03 1.22085e+04 1.38738e+01 6.30090e+01 -8.93142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45961e+04 -1.52121e+04 -1.23638e+05 3.06129e+04 -9.30251e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -1.13734e+02 1.99814e-04 DD step 89929999 load imb.: force 21.6% Step Time Lambda 89930000 1798600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15612e+03 1.18215e+04 1.46062e+01 6.91181e+01 -8.97250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36161e+04 -1.49400e+04 -1.23220e+05 3.06930e+04 -9.25268e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 8.11513e+00 1.91415e-04 DD step 89934999 load imb.: force 21.7% Step Time Lambda 89935000 1798700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99245e+03 1.19464e+04 1.96346e+01 8.02470e+01 -8.90430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41767e+04 -1.50023e+04 -1.23183e+05 3.02828e+04 -9.29004e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 5.51592e+01 1.98801e-04 DD step 89939999 load imb.: force 21.6% Step Time Lambda 89940000 1798800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07495e+03 1.19223e+04 1.22917e+01 5.25169e+01 -8.95535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34588e+04 -1.49358e+04 -1.22886e+05 3.09579e+04 -9.19282e+04 Temperature Pressure (bar) Constr. rmsd 3.03205e+02 -1.72965e+02 2.01332e-04 DD step 89944999 load imb.: force 23.1% Step Time Lambda 89945000 1798900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92414e+03 1.17086e+04 8.28378e+00 7.60029e+01 -8.88984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38867e+04 -1.50046e+04 -1.23073e+05 3.04393e+04 -9.26332e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 1.26778e+01 1.92590e-04 DD step 89949999 load imb.: force 19.7% Step Time Lambda 89950000 1799000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97277e+03 1.18736e+04 2.39702e+01 5.82389e+01 -8.98932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31154e+04 -1.49534e+04 -1.23033e+05 3.09483e+04 -9.20851e+04 Temperature Pressure (bar) Constr. rmsd 3.03111e+02 -1.41495e+01 1.94477e-04 DD step 89954999 load imb.: force 20.7% Step Time Lambda 89955000 1799100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93210e+03 1.21645e+04 1.01823e+01 5.97100e+01 -8.93051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41710e+04 -1.51375e+04 -1.23447e+05 3.04297e+04 -9.30173e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 -3.05747e+01 2.13716e-04 DD step 89959999 load imb.: force 19.1% Step Time Lambda 89960000 1799200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08371e+03 1.19993e+04 1.34397e+01 7.91845e+01 -8.91231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38448e+04 -1.49289e+04 -1.22721e+05 3.05994e+04 -9.21217e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 -4.31368e+01 1.97879e-04 DD step 89964999 load imb.: force 21.1% Step Time Lambda 89965000 1799300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23677e+03 1.19311e+04 1.46537e+01 6.08864e+01 -8.95056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42641e+04 -1.51819e+04 -1.23708e+05 3.06308e+04 -9.30774e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 5.49856e+00 1.83307e-04 DD step 89969999 load imb.: force 22.5% Step Time Lambda 89970000 1799400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08007e+03 1.17378e+04 1.98078e+01 8.91363e+01 -8.89095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35294e+04 -1.49854e+04 -1.22498e+05 3.05405e+04 -9.19571e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 -3.76088e+01 1.94061e-04 DD step 89974999 load imb.: force 20.4% Step Time Lambda 89975000 1799500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90847e+03 1.18939e+04 6.39385e+00 5.40332e+01 -8.91765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42429e+04 -1.49187e+04 -1.23475e+05 3.07406e+04 -9.27347e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 3.20348e+01 1.96323e-04 DD step 89979999 load imb.: force 21.7% Step Time Lambda 89980000 1799600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03956e+03 1.17445e+04 1.58707e+01 6.41281e+01 -8.98371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36521e+04 -1.49129e+04 -1.23538e+05 3.05635e+04 -9.29746e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 3.52498e+01 2.00388e-04 DD step 89984999 load imb.: force 20.7% Step Time Lambda 89985000 1799700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25253e+03 1.21919e+04 1.97302e+01 4.70902e+01 -8.88007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43190e+04 -1.50433e+04 -1.22652e+05 3.00709e+04 -9.25808e+04 Temperature Pressure (bar) Constr. rmsd 2.94517e+02 -6.56423e+01 2.03060e-04 DD step 89989999 load imb.: force 23.0% Step Time Lambda 89990000 1799800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09911e+03 1.17980e+04 2.63957e+01 7.24676e+01 -8.92265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40418e+04 -1.50720e+04 -1.23344e+05 3.07013e+04 -9.26430e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -6.06300e+01 2.00316e-04 DD step 89994999 load imb.: force 19.4% Step Time Lambda 89995000 1799900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12603e+03 1.22556e+04 2.19145e+01 6.86378e+01 -8.91058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39158e+04 -1.51140e+04 -1.22663e+05 3.08837e+04 -9.17796e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 -4.23153e+01 1.97184e-04 DD step 89999999 load imb.: force 21.6% Step Time Lambda 90000000 1800000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04257e+03 1.19463e+04 2.02990e+01 5.15485e+01 -8.94881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38117e+04 -1.50707e+04 -1.23310e+05 3.09173e+04 -9.23925e+04 Temperature Pressure (bar) Constr. rmsd 3.02807e+02 3.70583e+01 1.99901e-04 DD step 90004999 load imb.: force 19.3% Step Time Lambda 90005000 1800100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98722e+03 1.18295e+04 2.33071e+01 4.95121e+01 -8.92764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37088e+04 -1.49605e+04 -1.23056e+05 3.07667e+04 -9.22895e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 7.08001e+01 2.05419e-04 DD step 90009999 load imb.: force 24.9% Step Time Lambda 90010000 1800200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12633e+03 1.21018e+04 2.86830e+01 5.93756e+01 -8.93941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42224e+04 -1.51599e+04 -1.23460e+05 3.03550e+04 -9.31052e+04 Temperature Pressure (bar) Constr. rmsd 2.97300e+02 -3.34643e+00 1.85926e-04 DD step 90014999 load imb.: force 20.9% Step Time Lambda 90015000 1800300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01920e+03 1.17779e+04 1.70467e+01 3.76090e+01 -8.92016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36435e+04 -1.50108e+04 -1.23004e+05 3.01087e+04 -9.28954e+04 Temperature Pressure (bar) Constr. rmsd 2.94888e+02 -1.03826e+02 1.88027e-04 DD step 90019999 load imb.: force 18.6% Step Time Lambda 90020000 1800400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15345e+03 1.15870e+04 2.34014e+01 4.43356e+01 -8.94339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36387e+04 -1.48613e+04 -1.23126e+05 3.04213e+04 -9.27044e+04 Temperature Pressure (bar) Constr. rmsd 2.97950e+02 3.87870e+01 1.82914e-04 DD step 90024999 load imb.: force 21.9% Step Time Lambda 90025000 1800500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11139e+03 1.18582e+04 2.81938e+01 6.20888e+01 -8.98338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34421e+04 -1.51274e+04 -1.23343e+05 3.04352e+04 -9.29082e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 3.46037e+01 1.99236e-04 DD step 90029999 load imb.: force 21.1% Step Time Lambda 90030000 1800600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23179e+03 1.19934e+04 1.36712e+01 6.42512e+01 -9.01130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37637e+04 -1.49279e+04 -1.23501e+05 3.08466e+04 -9.26548e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 6.85289e+01 1.96028e-04 Writing checkpoint, step 90031255 at Fri Apr 3 15:23:43 2015 DD step 90034999 load imb.: force 19.3% Step Time Lambda 90035000 1800700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01344e+03 1.19885e+04 1.25754e+01 5.86794e+01 -8.93152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38982e+04 -1.48145e+04 -1.22955e+05 3.07223e+04 -9.22323e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 1.74298e+01 2.08287e-04 DD step 90039999 load imb.: force 22.1% Step Time Lambda 90040000 1800800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08249e+03 1.19772e+04 1.34506e+01 7.62894e+01 -8.93973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40241e+04 -1.51151e+04 -1.23387e+05 3.10052e+04 -9.23820e+04 Temperature Pressure (bar) Constr. rmsd 3.03669e+02 2.28669e+01 2.02018e-04 DD step 90044999 load imb.: force 20.2% Step Time Lambda 90045000 1800900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07808e+03 1.19589e+04 2.22548e+01 7.20464e+01 -8.97232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39985e+04 -1.51299e+04 -1.23720e+05 3.07186e+04 -9.30018e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 6.35831e+00 1.97645e-04 DD step 90049999 load imb.: force 20.4% Step Time Lambda 90050000 1801000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06823e+03 1.18475e+04 1.73707e+01 5.93835e+01 -8.91066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.49262e+04 -1.23025e+05 3.05462e+04 -9.24787e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -4.89125e+01 1.98496e-04 DD step 90054999 load imb.: force 21.4% Step Time Lambda 90055000 1801100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14694e+03 1.18409e+04 1.28840e+01 5.35416e+01 -8.93317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40094e+04 -1.50691e+04 -1.23356e+05 3.09066e+04 -9.24493e+04 Temperature Pressure (bar) Constr. rmsd 3.02703e+02 -6.31071e+00 1.89405e-04 DD step 90059999 load imb.: force 21.3% Step Time Lambda 90060000 1801200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85047e+03 1.19820e+04 1.79160e+01 6.61114e+01 -8.94291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38543e+04 -1.50179e+04 -1.23385e+05 3.09026e+04 -9.24822e+04 Temperature Pressure (bar) Constr. rmsd 3.02663e+02 -1.20182e+01 1.99476e-04 DD step 90064999 load imb.: force 24.9% Step Time Lambda 90065000 1801300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15914e+03 1.18684e+04 1.91645e+01 5.82704e+01 -8.96226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44108e+04 -1.50551e+04 -1.23984e+05 3.06026e+04 -9.33810e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -2.03869e+01 1.99751e-04 DD step 90069999 load imb.: force 18.8% Step Time Lambda 90070000 1801400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89359e+03 1.18364e+04 1.23986e+01 7.31539e+01 -8.95948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37424e+04 -1.49369e+04 -1.23459e+05 3.06893e+04 -9.27692e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 4.03533e+01 1.97392e-04 DD step 90074999 load imb.: force 21.8% Step Time Lambda 90075000 1801500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05348e+03 1.20011e+04 1.66328e+01 5.62711e+01 -8.90543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36941e+04 -1.49201e+04 -1.22541e+05 3.07282e+04 -9.18130e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 -4.30238e+01 2.10635e-04 DD step 90079999 load imb.: force 20.8% Step Time Lambda 90080000 1801600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00020e+03 1.19020e+04 3.09351e+01 4.76727e+01 -8.91662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47336e+04 -1.50847e+04 -1.24004e+05 3.12581e+04 -9.27456e+04 Temperature Pressure (bar) Constr. rmsd 3.06146e+02 -8.18038e+00 2.00197e-04 DD step 90084999 load imb.: force 23.0% Step Time Lambda 90085000 1801700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17383e+03 1.19331e+04 2.54212e+01 5.80741e+01 -8.95944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37664e+04 -1.50535e+04 -1.23224e+05 3.11022e+04 -9.21217e+04 Temperature Pressure (bar) Constr. rmsd 3.04619e+02 1.84847e+01 2.01890e-04 DD step 90089999 load imb.: force 25.1% Step Time Lambda 90090000 1801800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80507e+03 1.18158e+04 3.32668e+01 5.01038e+01 -8.97782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33653e+04 -1.48561e+04 -1.23295e+05 3.03892e+04 -9.29062e+04 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 -1.31896e+01 1.96130e-04 DD step 90094999 load imb.: force 20.6% Step Time Lambda 90095000 1801900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27523e+03 1.19271e+04 2.17189e+01 7.54834e+01 -8.91639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46486e+04 -1.50619e+04 -1.23575e+05 3.02317e+04 -9.33431e+04 Temperature Pressure (bar) Constr. rmsd 2.96093e+02 1.15524e+01 1.98782e-04 DD step 90099999 load imb.: force 21.0% Step Time Lambda 90100000 1802000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06606e+03 1.17782e+04 1.10292e+01 6.01854e+01 -8.93555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39418e+04 -1.50506e+04 -1.23432e+05 3.13312e+04 -9.21012e+04 Temperature Pressure (bar) Constr. rmsd 3.06862e+02 5.39702e+01 2.02762e-04 DD step 90104999 load imb.: force 24.0% Step Time Lambda 90105000 1802100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28494e+03 1.17711e+04 1.48482e+01 6.72882e+01 -8.91531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41195e+04 -1.51295e+04 -1.23264e+05 3.09372e+04 -9.23267e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 4.05773e+01 1.96604e-04 DD step 90109999 load imb.: force 22.2% Step Time Lambda 90110000 1802200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13146e+03 1.17843e+04 2.37240e+01 4.64638e+01 -8.86106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36708e+04 -1.51235e+04 -1.22419e+05 3.05812e+04 -9.18377e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 -1.15431e+01 1.99169e-04 DD step 90114999 load imb.: force 24.6% Step Time Lambda 90115000 1802300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04682e+03 1.19243e+04 1.66226e+01 6.31894e+01 -8.96950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32257e+04 -1.49075e+04 -1.22777e+05 3.06569e+04 -9.21203e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 5.47901e+01 2.18792e-04 DD step 90119999 load imb.: force 18.9% Step Time Lambda 90120000 1802400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23795e+03 1.21735e+04 1.69804e+01 5.35965e+01 -8.97957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46188e+04 -1.52069e+04 -1.24139e+05 3.09545e+04 -9.31849e+04 Temperature Pressure (bar) Constr. rmsd 3.03171e+02 2.81719e+01 2.01929e-04 DD step 90124999 load imb.: force 22.0% Step Time Lambda 90125000 1802500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10607e+03 1.19553e+04 1.48458e+01 4.36703e+01 -8.87914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38293e+04 -1.50456e+04 -1.22546e+05 3.09979e+04 -9.15486e+04 Temperature Pressure (bar) Constr. rmsd 3.03597e+02 5.54064e+01 2.02982e-04 DD step 90129999 load imb.: force 24.7% Step Time Lambda 90130000 1802600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13080e+03 1.19821e+04 1.18150e+01 7.50724e+01 -8.94889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39714e+04 -1.51360e+04 -1.23397e+05 3.07146e+04 -9.26819e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 1.63119e+01 1.84865e-04 DD step 90134999 load imb.: force 22.1% Step Time Lambda 90135000 1802700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12879e+03 1.17702e+04 9.83238e+00 4.80624e+01 -8.89959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40960e+04 -1.51275e+04 -1.23262e+05 3.05635e+04 -9.26989e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 5.54124e+01 1.83280e-04 DD step 90139999 load imb.: force 21.9% Step Time Lambda 90140000 1802800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98851e+03 1.16988e+04 1.14252e+01 6.37494e+01 -8.94747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33947e+04 -1.50251e+04 -1.23132e+05 3.02921e+04 -9.28400e+04 Temperature Pressure (bar) Constr. rmsd 2.96684e+02 -7.37295e+01 1.94163e-04 DD step 90144999 load imb.: force 22.9% Step Time Lambda 90145000 1802900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95166e+03 1.18984e+04 8.47963e+00 8.43448e+01 -8.93711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44366e+04 -1.50045e+04 -1.23869e+05 3.09904e+04 -9.28789e+04 Temperature Pressure (bar) Constr. rmsd 3.03523e+02 1.04640e+02 1.92448e-04 DD step 90149999 load imb.: force 20.5% Step Time Lambda 90150000 1803000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15654e+03 1.20105e+04 2.63586e+01 5.33355e+01 -8.94095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42661e+04 -1.50960e+04 -1.23525e+05 3.05911e+04 -9.29338e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 -4.62385e+01 2.01473e-04 DD step 90154999 load imb.: force 20.2% Step Time Lambda 90155000 1803100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10472e+03 1.15904e+04 1.67484e+01 6.21131e+01 -8.96501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33737e+04 -1.49179e+04 -1.23168e+05 3.09760e+04 -9.21917e+04 Temperature Pressure (bar) Constr. rmsd 3.03382e+02 -4.75947e+01 1.98201e-04 DD step 90159999 load imb.: force 23.0% Step Time Lambda 90160000 1803200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08927e+03 1.16977e+04 1.96367e+01 6.68962e+01 -8.94546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32404e+04 -1.49248e+04 -1.22746e+05 3.06457e+04 -9.21005e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 1.38282e+02 2.07917e-04 DD step 90164999 load imb.: force 22.7% Step Time Lambda 90165000 1803300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16295e+03 1.19974e+04 2.01616e+01 6.29851e+01 -8.93072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51692e+04 -1.52502e+04 -1.24483e+05 3.12781e+04 -9.32050e+04 Temperature Pressure (bar) Constr. rmsd 3.06341e+02 2.04575e+01 1.95430e-04 DD step 90169999 load imb.: force 20.4% Step Time Lambda 90170000 1803400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02974e+03 1.18241e+04 1.13656e+01 6.46606e+01 -8.91018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35559e+04 -1.49522e+04 -1.22680e+05 3.02949e+04 -9.23853e+04 Temperature Pressure (bar) Constr. rmsd 2.96712e+02 -7.37949e+01 1.95829e-04 DD step 90174999 load imb.: force 22.0% Step Time Lambda 90175000 1803500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01361e+03 1.16137e+04 1.86725e+01 7.18087e+01 -8.89923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36638e+04 -1.48691e+04 -1.22807e+05 3.06949e+04 -9.21124e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 7.74993e+01 1.92623e-04 DD step 90179999 load imb.: force 22.4% Step Time Lambda 90180000 1803600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05906e+03 1.21048e+04 1.67639e+01 5.82857e+01 -8.94391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46858e+04 -1.50383e+04 -1.23924e+05 3.08979e+04 -9.30264e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 6.53723e+01 2.08876e-04 DD step 90184999 load imb.: force 19.5% Step Time Lambda 90185000 1803700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89127e+03 1.19159e+04 2.12684e+01 7.22103e+01 -8.87995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39363e+04 -1.49468e+04 -1.22782e+05 3.06340e+04 -9.21479e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 6.55909e-01 1.95691e-04 DD step 90189999 load imb.: force 24.0% Step Time Lambda 90190000 1803800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99206e+03 1.19009e+04 2.03933e+01 4.89191e+01 -8.91518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36364e+04 -1.48732e+04 -1.22699e+05 3.06314e+04 -9.20679e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 -3.13710e+01 1.95874e-04 DD step 90194999 load imb.: force 22.4% Step Time Lambda 90195000 1803900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11739e+03 1.20137e+04 1.02173e+01 5.84145e+01 -8.99617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45014e+04 -1.49344e+04 -1.24198e+05 3.08179e+04 -9.33800e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 -4.00991e+01 1.91152e-04 DD step 90199999 load imb.: force 21.6% Step Time Lambda 90200000 1804000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17322e+03 1.19480e+04 1.24413e+01 7.60909e+01 -8.95579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42662e+04 -1.50884e+04 -1.23703e+05 3.08158e+04 -9.28869e+04 Temperature Pressure (bar) Constr. rmsd 3.01813e+02 4.32075e+01 2.05521e-04 DD step 90204999 load imb.: force 19.8% Step Time Lambda 90205000 1804100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81971e+03 1.16001e+04 2.17191e+01 4.18244e+01 -8.95235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32226e+04 -1.48106e+04 -1.23073e+05 3.06611e+04 -9.24123e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 1.13666e+02 2.08939e-04 DD step 90209999 load imb.: force 22.6% Step Time Lambda 90210000 1804200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21177e+03 1.20224e+04 1.14565e+01 7.07727e+01 -8.85608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42453e+04 -1.51023e+04 -1.22592e+05 3.10574e+04 -9.15345e+04 Temperature Pressure (bar) Constr. rmsd 3.04180e+02 6.22768e+01 2.06293e-04 DD step 90214999 load imb.: force 22.2% Step Time Lambda 90215000 1804300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94048e+03 1.19130e+04 2.55613e+01 5.41279e+01 -8.94529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38800e+04 -1.49073e+04 -1.23307e+05 3.07476e+04 -9.25594e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 1.92222e+01 2.05632e-04 DD step 90219999 load imb.: force 23.3% Step Time Lambda 90220000 1804400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96078e+03 1.19744e+04 2.96525e+01 6.77352e+01 -8.94389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34516e+04 -1.50621e+04 -1.22920e+05 3.07853e+04 -9.21348e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 -7.56679e+00 2.11799e-04 DD step 90224999 load imb.: force 23.7% Step Time Lambda 90225000 1804500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23602e+03 1.19509e+04 1.34842e+01 4.82824e+01 -8.89473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41147e+04 -1.50998e+04 -1.22913e+05 3.07536e+04 -9.21595e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 9.51438e+00 1.98533e-04 DD step 90229999 load imb.: force 21.4% Step Time Lambda 90230000 1804600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96829e+03 1.20306e+04 2.11571e+01 4.57280e+01 -8.96406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43000e+04 -1.49902e+04 -1.23865e+05 3.04310e+04 -9.34342e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 -4.60527e+01 1.97692e-04 DD step 90234999 load imb.: force 20.7% Step Time Lambda 90235000 1804700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00768e+03 1.20280e+04 1.44159e+01 6.45688e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37511e+04 -1.50861e+04 -1.23027e+05 3.06596e+04 -9.23671e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -6.03364e+01 2.00196e-04 DD step 90239999 load imb.: force 22.7% Step Time Lambda 90240000 1804800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07887e+03 1.18578e+04 1.82194e+01 4.49045e+01 -8.94244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38658e+04 -1.51162e+04 -1.23407e+05 3.06279e+04 -9.27787e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 -9.72319e+01 1.99570e-04 DD step 90244999 load imb.: force 20.3% Step Time Lambda 90245000 1804900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05303e+03 1.17987e+04 5.81242e+00 2.86388e+01 -8.93744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42602e+04 -1.50247e+04 -1.23773e+05 3.09895e+04 -9.27836e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 -1.70438e+01 1.89036e-04 DD step 90249999 load imb.: force 19.8% Step Time Lambda 90250000 1805000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93319e+03 1.18541e+04 7.43958e+00 7.04509e+01 -8.90442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39849e+04 -1.49084e+04 -1.23072e+05 3.04314e+04 -9.26410e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 -1.90413e+00 1.85794e-04 DD step 90254999 load imb.: force 20.5% Step Time Lambda 90255000 1805100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82153e+03 1.18129e+04 3.78893e+01 4.84327e+01 -8.91770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40181e+04 -1.48917e+04 -1.23366e+05 3.05065e+04 -9.28595e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 8.15834e+01 1.93719e-04 DD step 90259999 load imb.: force 20.3% Step Time Lambda 90260000 1805200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00854e+03 1.16049e+04 1.83403e+01 4.69080e+01 -8.93867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36398e+04 -1.47152e+04 -1.23063e+05 3.09337e+04 -9.21292e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 -3.62583e+01 1.97332e-04 DD step 90264999 load imb.: force 21.4% Step Time Lambda 90265000 1805300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92613e+03 1.17676e+04 1.47833e+01 6.30271e+01 -8.91034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36043e+04 -1.48798e+04 -1.22816e+05 3.07426e+04 -9.20733e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 -1.54668e+01 2.01575e-04 DD step 90269999 load imb.: force 20.7% Step Time Lambda 90270000 1805400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06993e+03 1.17948e+04 1.54235e+01 5.83383e+01 -8.90704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45394e+04 -1.52311e+04 -1.23902e+05 3.07228e+04 -9.31796e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 1.00925e+01 2.02905e-04 DD step 90274999 load imb.: force 22.0% Step Time Lambda 90275000 1805500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04226e+03 1.19110e+04 1.94634e+01 5.76877e+01 -8.96336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37886e+04 -1.47622e+04 -1.23154e+05 3.10612e+04 -9.20928e+04 Temperature Pressure (bar) Constr. rmsd 3.04217e+02 -2.78095e+01 2.08446e-04 DD step 90279999 load imb.: force 22.3% Step Time Lambda 90280000 1805600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93613e+03 1.19583e+04 8.97426e+00 7.46219e+01 -8.89283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43548e+04 -1.51070e+04 -1.23412e+05 3.07449e+04 -9.26671e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 7.65960e+00 1.97463e-04 DD step 90284999 load imb.: force 26.3% Step Time Lambda 90285000 1805700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95964e+03 1.17385e+04 1.89251e+01 6.38688e+01 -8.91688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34231e+04 -1.49188e+04 -1.22730e+05 3.06276e+04 -9.21022e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 1.12455e+02 2.01740e-04 DD step 90289999 load imb.: force 19.2% Step Time Lambda 90290000 1805800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01519e+03 1.18099e+04 1.26637e+01 7.37942e+01 -8.99679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40497e+04 -1.49237e+04 -1.24030e+05 3.07626e+04 -9.32671e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 4.47714e+01 1.93576e-04 DD step 90294999 load imb.: force 26.0% Step Time Lambda 90295000 1805900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12818e+03 1.19007e+04 1.59438e+01 5.95078e+01 -8.96310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40933e+04 -1.50288e+04 -1.23649e+05 3.03682e+04 -9.32805e+04 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 6.16760e+01 1.90771e-04 DD step 90299999 load imb.: force 22.0% Step Time Lambda 90300000 1806000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03107e+03 1.22042e+04 1.79221e+01 5.81379e+01 -8.90298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44714e+04 -1.50728e+04 -1.23263e+05 3.10880e+04 -9.21746e+04 Temperature Pressure (bar) Constr. rmsd 3.04480e+02 -7.40213e+01 2.12864e-04 DD step 90304999 load imb.: force 22.9% Step Time Lambda 90305000 1806100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96737e+03 1.18488e+04 2.82696e+01 6.18456e+01 -8.92881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44493e+04 -1.50954e+04 -1.23926e+05 3.03315e+04 -9.35949e+04 Temperature Pressure (bar) Constr. rmsd 2.97070e+02 -7.35486e+01 1.95704e-04 DD step 90309999 load imb.: force 23.4% Step Time Lambda 90310000 1806200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00757e+03 1.21318e+04 3.47101e+01 4.13460e+01 -8.89484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40879e+04 -1.52340e+04 -1.23055e+05 3.10458e+04 -9.20090e+04 Temperature Pressure (bar) Constr. rmsd 3.04066e+02 -6.56693e+01 2.08707e-04 DD step 90314999 load imb.: force 19.8% Step Time Lambda 90315000 1806300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13181e+03 1.19478e+04 2.65595e+01 6.34213e+01 -8.98137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42673e+04 -1.50296e+04 -1.23941e+05 3.06872e+04 -9.32538e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 5.96309e+01 2.00430e-04 DD step 90319999 load imb.: force 21.0% Step Time Lambda 90320000 1806400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05095e+03 1.16930e+04 2.48888e+01 5.35535e+01 -8.93722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34436e+04 -1.48560e+04 -1.22849e+05 3.06149e+04 -9.22345e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 1.13442e+02 1.88036e-04 DD step 90324999 load imb.: force 20.3% Step Time Lambda 90325000 1806500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16873e+03 1.19794e+04 1.75250e+01 5.47158e+01 -8.98135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39520e+04 -1.50566e+04 -1.23602e+05 3.08602e+04 -9.27414e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 2.62901e+01 1.97005e-04 DD step 90329999 load imb.: force 20.9% Step Time Lambda 90330000 1806600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28467e+03 1.19492e+04 1.27452e+01 7.44342e+01 -8.95688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38751e+04 -1.51210e+04 -1.23244e+05 3.07459e+04 -9.24979e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 -3.98104e+01 2.05583e-04 DD step 90334999 load imb.: force 20.9% Step Time Lambda 90335000 1806700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09990e+03 1.17697e+04 1.32607e+01 5.57198e+01 -8.88942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39764e+04 -1.49356e+04 -1.22868e+05 3.07902e+04 -9.20774e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 -7.78754e+00 2.05403e-04 DD step 90339999 load imb.: force 24.6% Step Time Lambda 90340000 1806800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12398e+03 1.18379e+04 1.81453e+01 4.33637e+01 -8.88551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38499e+04 -1.50316e+04 -1.22713e+05 3.07157e+04 -9.19975e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 -8.63207e+01 1.90888e-04 DD step 90344999 load imb.: force 21.3% Step Time Lambda 90345000 1806900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08005e+03 1.19205e+04 9.91995e+00 5.75963e+01 -8.89291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40641e+04 -1.49942e+04 -1.22919e+05 3.07785e+04 -9.21409e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 8.09303e+01 2.07145e-04 DD step 90349999 load imb.: force 21.2% Step Time Lambda 90350000 1807000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08571e+03 1.18654e+04 1.59837e+01 6.19759e+01 -8.91415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36183e+04 -1.49742e+04 -1.22705e+05 3.06701e+04 -9.20348e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 -2.33813e+01 2.00593e-04 DD step 90354999 load imb.: force 23.8% Step Time Lambda 90355000 1807100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05229e+03 1.17496e+04 6.72578e+00 7.84341e+01 -8.91109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41290e+04 -1.50429e+04 -1.23396e+05 3.05002e+04 -9.28956e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 9.23507e+00 2.05414e-04 DD step 90359999 load imb.: force 22.7% Step Time Lambda 90360000 1807200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.19356e+04 1.74124e+01 7.38044e+01 -8.90087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35641e+04 -1.51420e+04 -1.22652e+05 3.08543e+04 -9.17979e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 -1.03338e+02 1.95289e-04 DD step 90364999 load imb.: force 21.1% Step Time Lambda 90365000 1807300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99678e+03 1.13716e+04 1.59326e+01 5.73656e+01 -8.88998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34829e+04 -1.48570e+04 -1.22798e+05 3.04463e+04 -9.23518e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 3.22386e+01 1.94035e-04 DD step 90369999 load imb.: force 19.0% Step Time Lambda 90370000 1807400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18290e+03 1.19378e+04 1.51125e+01 4.99627e+01 -8.97176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42670e+04 -1.52008e+04 -1.24000e+05 3.08739e+04 -9.31258e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 5.98821e+01 1.94342e-04 DD step 90374999 load imb.: force 24.9% Step Time Lambda 90375000 1807500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12607e+03 1.18372e+04 2.51781e+01 5.16330e+01 -8.93840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36930e+04 -1.49586e+04 -1.22995e+05 3.06391e+04 -9.23564e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 4.98656e+01 1.91483e-04 DD step 90379999 load imb.: force 22.6% Step Time Lambda 90380000 1807600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90812e+03 1.18759e+04 1.56837e+01 7.12906e+01 -8.84976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34990e+04 -1.49274e+04 -1.22053e+05 3.02701e+04 -9.17829e+04 Temperature Pressure (bar) Constr. rmsd 2.96468e+02 -4.39224e+01 1.92813e-04 DD step 90384999 load imb.: force 21.4% Step Time Lambda 90385000 1807700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.19296e+04 1.14766e+01 6.59110e+01 -8.95611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.50039e+04 -1.23309e+05 3.03922e+04 -9.29163e+04 Temperature Pressure (bar) Constr. rmsd 2.97664e+02 2.74591e+01 2.04623e-04 DD step 90389999 load imb.: force 26.0% Step Time Lambda 90390000 1807800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01751e+03 1.19313e+04 8.57124e+00 5.06574e+01 -8.99054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39422e+04 -1.49796e+04 -1.23819e+05 3.06234e+04 -9.31957e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 -2.99333e+01 1.94820e-04 DD step 90394999 load imb.: force 21.1% Step Time Lambda 90395000 1807900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07592e+03 1.16973e+04 1.77626e+01 6.93865e+01 -8.91887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39884e+04 -1.48711e+04 -1.23188e+05 3.07235e+04 -9.24644e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 -3.95691e+01 1.98914e-04 DD step 90399999 load imb.: force 23.1% Step Time Lambda 90400000 1808000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12820e+03 1.19906e+04 9.96491e+00 6.25686e+01 -8.91944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46100e+04 -1.51636e+04 -1.23777e+05 3.03619e+04 -9.34148e+04 Temperature Pressure (bar) Constr. rmsd 2.97368e+02 7.19242e+01 1.90129e-04 DD step 90404999 load imb.: force 22.6% Step Time Lambda 90405000 1808100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92615e+03 1.18877e+04 2.36706e+01 6.21032e+01 -8.90940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38124e+04 -1.51080e+04 -1.23115e+05 3.05742e+04 -9.25406e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 -2.32263e+01 1.90681e-04 DD step 90409999 load imb.: force 22.6% Step Time Lambda 90410000 1808200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96231e+03 1.18860e+04 1.38403e+01 6.42489e+01 -8.96015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36419e+04 -1.51077e+04 -1.23425e+05 3.03088e+04 -9.31158e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 -7.71170e+01 2.03754e-04 DD step 90414999 load imb.: force 21.2% Step Time Lambda 90415000 1808300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20791e+03 1.18344e+04 1.99847e+01 7.33995e+01 -8.93651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38258e+04 -1.49268e+04 -1.22982e+05 3.08041e+04 -9.21780e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 3.78291e+01 1.94748e-04 DD step 90419999 load imb.: force 21.3% Step Time Lambda 90420000 1808400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24330e+03 1.19879e+04 2.64442e+01 6.69619e+01 -8.93403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35203e+04 -1.50609e+04 -1.22597e+05 3.10365e+04 -9.15604e+04 Temperature Pressure (bar) Constr. rmsd 3.03975e+02 -7.34206e+01 1.96628e-04 DD step 90424999 load imb.: force 19.1% Step Time Lambda 90425000 1808500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11786e+03 1.19340e+04 2.20116e+01 5.62999e+01 -8.94530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.51514e+04 -1.23851e+05 3.07956e+04 -9.30555e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 2.43434e+01 2.03669e-04 DD step 90429999 load imb.: force 23.6% Step Time Lambda 90430000 1808600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15619e+03 1.19827e+04 1.29642e+01 5.20374e+01 -8.94449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39847e+04 -1.51428e+04 -1.23369e+05 3.07303e+04 -9.26382e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 -8.72182e+01 2.03023e-04 DD step 90434999 load imb.: force 21.0% Step Time Lambda 90435000 1808700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05780e+03 1.17621e+04 1.99585e+01 5.26794e+01 -8.94576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32692e+04 -1.49117e+04 -1.22746e+05 3.02716e+04 -9.24744e+04 Temperature Pressure (bar) Constr. rmsd 2.96483e+02 -9.25024e+01 1.99718e-04 DD step 90439999 load imb.: force 21.6% Step Time Lambda 90440000 1808800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12551e+03 1.20620e+04 1.17092e+01 4.38586e+01 -8.93311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41465e+04 -1.50333e+04 -1.23268e+05 3.09059e+04 -9.23620e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 3.05938e+01 2.00049e-04 DD step 90444999 load imb.: force 20.0% Step Time Lambda 90445000 1808900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04448e+03 1.18580e+04 1.90220e+01 6.22991e+01 -8.86513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41229e+04 -1.50648e+04 -1.22855e+05 3.03591e+04 -9.24962e+04 Temperature Pressure (bar) Constr. rmsd 2.97340e+02 2.42514e+01 1.96322e-04 DD step 90449999 load imb.: force 22.8% Step Time Lambda 90450000 1809000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02277e+03 1.19159e+04 2.15393e+01 6.15568e+01 -8.92491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38101e+04 -1.50374e+04 -1.23075e+05 3.07061e+04 -9.23689e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 -9.43630e+01 2.14573e-04 DD step 90454999 load imb.: force 23.4% Step Time Lambda 90455000 1809100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94048e+03 1.20003e+04 1.21783e+01 3.38793e+01 -8.89120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43856e+04 -1.51392e+04 -1.23450e+05 3.10932e+04 -9.23569e+04 Temperature Pressure (bar) Constr. rmsd 3.04530e+02 1.07224e+02 1.92498e-04 DD step 90459999 load imb.: force 19.8% Step Time Lambda 90460000 1809200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14792e+03 1.20031e+04 1.34342e+01 6.98752e+01 -8.93077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42311e+04 -1.51443e+04 -1.23449e+05 3.06507e+04 -9.27979e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 -7.90599e+01 1.88359e-04 DD step 90464999 load imb.: force 21.4% Step Time Lambda 90465000 1809300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99067e+03 1.17904e+04 1.63898e+01 5.47750e+01 -8.93270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39624e+04 -1.48162e+04 -1.23253e+05 3.07669e+04 -9.24865e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -1.68530e+01 2.00530e-04 DD step 90469999 load imb.: force 21.4% Step Time Lambda 90470000 1809400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18114e+03 1.18416e+04 1.54823e+01 5.55129e+01 -8.93621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36124e+04 -1.51275e+04 -1.23008e+05 3.00442e+04 -9.29641e+04 Temperature Pressure (bar) Constr. rmsd 2.94257e+02 8.12921e+01 1.94009e-04 DD step 90474999 load imb.: force 21.1% Step Time Lambda 90475000 1809500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16916e+03 1.17299e+04 3.08876e+01 5.60667e+01 -8.88800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42138e+04 -1.51308e+04 -1.23238e+05 3.05591e+04 -9.26794e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 7.48355e+00 1.96049e-04 DD step 90479999 load imb.: force 21.0% Step Time Lambda 90480000 1809600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11088e+03 1.19163e+04 1.56111e+01 6.78462e+01 -8.93847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33270e+04 -1.49190e+04 -1.22520e+05 3.06441e+04 -9.18759e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 -6.54413e+01 1.82701e-04 DD step 90484999 load imb.: force 19.5% Step Time Lambda 90485000 1809700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11045e+03 1.17187e+04 1.19508e+01 6.50977e+01 -8.88283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38236e+04 -1.48929e+04 -1.22639e+05 3.10992e+04 -9.15394e+04 Temperature Pressure (bar) Constr. rmsd 3.04589e+02 6.39299e+01 1.95826e-04 Writing checkpoint, step 90488060 at Fri Apr 3 15:38:43 2015 DD step 90489999 load imb.: force 20.7% Step Time Lambda 90490000 1809800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06171e+03 1.19380e+04 1.85319e+01 6.86568e+01 -8.92042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40139e+04 -1.50853e+04 -1.23216e+05 3.09340e+04 -9.22825e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 1.28113e+02 1.87896e-04 DD step 90494999 load imb.: force 27.0% Step Time Lambda 90495000 1809900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17070e+03 1.21121e+04 1.62528e+01 6.12804e+01 -8.97348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41093e+04 -1.50761e+04 -1.23560e+05 3.08886e+04 -9.26712e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 -4.70556e+01 1.93853e-04 DD step 90499999 load imb.: force 21.8% Step Time Lambda 90500000 1810000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14081e+03 1.20232e+04 1.72963e+01 6.17352e+01 -8.97523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39971e+04 -1.52527e+04 -1.23759e+05 3.05891e+04 -9.31699e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -3.87001e+01 1.96821e-04 DD step 90504999 load imb.: force 23.5% Step Time Lambda 90505000 1810100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07732e+03 1.17969e+04 1.11427e+01 7.86922e+01 -8.94037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38239e+04 -1.49561e+04 -1.23220e+05 3.08856e+04 -9.23341e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 -3.31423e+01 2.04533e-04 DD step 90509999 load imb.: force 20.4% Step Time Lambda 90510000 1810200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03075e+03 1.20381e+04 1.56494e+01 4.98301e+01 -8.93827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40118e+04 -1.49462e+04 -1.23206e+05 3.02907e+04 -9.29157e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 -2.92503e+01 1.81991e-04 DD step 90514999 load imb.: force 24.6% Step Time Lambda 90515000 1810300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85955e+03 1.20180e+04 1.79855e+01 5.64114e+01 -8.94339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44482e+04 -1.50570e+04 -1.23987e+05 3.02891e+04 -9.36980e+04 Temperature Pressure (bar) Constr. rmsd 2.96654e+02 3.90679e+01 1.91359e-04 DD step 90519999 load imb.: force 20.0% Step Time Lambda 90520000 1810400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01063e+03 1.18600e+04 1.67107e+01 4.46207e+01 -8.97991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35547e+04 -1.49991e+04 -1.23421e+05 3.03100e+04 -9.31110e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 -4.53058e+01 1.91798e-04 DD step 90524999 load imb.: force 21.6% Step Time Lambda 90525000 1810500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93463e+03 1.16448e+04 1.89037e+01 6.28590e+01 -8.97995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30596e+04 -1.48828e+04 -1.23081e+05 3.11003e+04 -9.19804e+04 Temperature Pressure (bar) Constr. rmsd 3.04600e+02 -3.66764e+00 2.00216e-04 DD step 90529999 load imb.: force 22.0% Step Time Lambda 90530000 1810600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82311e+03 1.19294e+04 1.58626e+01 6.29668e+01 -8.94562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38884e+04 -1.51148e+04 -1.23628e+05 3.07029e+04 -9.29252e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -2.28506e+01 1.88538e-04 DD step 90534999 load imb.: force 23.7% Step Time Lambda 90535000 1810700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04252e+03 1.17828e+04 1.19882e+01 5.24096e+01 -8.92146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.49491e+04 -1.23587e+05 3.05959e+04 -9.29906e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 5.14018e+01 1.98382e-04 DD step 90539999 load imb.: force 22.8% Step Time Lambda 90540000 1810800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98662e+03 1.18846e+04 1.50894e+01 6.47250e+01 -8.91338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40054e+04 -1.49570e+04 -1.23145e+05 3.07203e+04 -9.24248e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 1.53540e+02 1.89168e-04 DD step 90544999 load imb.: force 20.8% Step Time Lambda 90545000 1810900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12525e+03 1.18105e+04 1.85229e+01 4.71100e+01 -8.93123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35845e+04 -1.49912e+04 -1.22887e+05 3.08228e+04 -9.20638e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 -1.99349e+01 1.97705e-04 DD step 90549999 load imb.: force 22.5% Step Time Lambda 90550000 1811000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97133e+03 1.20723e+04 9.46405e+00 5.40622e+01 -8.89531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43097e+04 -1.51076e+04 -1.23263e+05 3.08417e+04 -9.24215e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 -4.76642e+01 2.03009e-04 DD step 90554999 load imb.: force 24.1% Step Time Lambda 90555000 1811100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06844e+03 1.21514e+04 2.12836e+01 6.71894e+01 -8.98968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38202e+04 -1.51260e+04 -1.23535e+05 3.03525e+04 -9.31822e+04 Temperature Pressure (bar) Constr. rmsd 2.97275e+02 3.84653e+01 2.01692e-04 DD step 90559999 load imb.: force 20.4% Step Time Lambda 90560000 1811200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12489e+03 1.18149e+04 2.59725e+01 6.53048e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35515e+04 -1.50284e+04 -1.23099e+05 3.04886e+04 -9.26105e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 -6.25280e+01 1.88655e-04 DD step 90564999 load imb.: force 21.6% Step Time Lambda 90565000 1811300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15391e+03 1.16449e+04 1.71967e+01 4.63702e+01 -8.88706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40624e+04 -1.50190e+04 -1.23090e+05 3.02874e+04 -9.28022e+04 Temperature Pressure (bar) Constr. rmsd 2.96638e+02 -1.32644e+02 1.85561e-04 DD step 90569999 load imb.: force 25.7% Step Time Lambda 90570000 1811400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06664e+03 1.19594e+04 8.05641e+00 5.35558e+01 -8.95951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39973e+04 -1.50072e+04 -1.23512e+05 3.05848e+04 -9.29271e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 5.68555e+01 2.06207e-04 DD step 90574999 load imb.: force 19.7% Step Time Lambda 90575000 1811500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32728e+03 1.17816e+04 1.78999e+01 4.86586e+01 -8.99289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36941e+04 -1.51324e+04 -1.23580e+05 3.11587e+04 -9.24212e+04 Temperature Pressure (bar) Constr. rmsd 3.05172e+02 -3.81714e+01 1.99352e-04 DD step 90579999 load imb.: force 19.8% Step Time Lambda 90580000 1811600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28920e+03 1.20137e+04 2.06469e+01 7.63476e+01 -8.95089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38671e+04 -1.51760e+04 -1.23152e+05 3.07547e+04 -9.23974e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 -3.10300e+01 1.97035e-04 DD step 90584999 load imb.: force 19.0% Step Time Lambda 90585000 1811700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92765e+03 1.17434e+04 1.53034e+01 9.22808e+01 -8.90286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36097e+04 -1.49308e+04 -1.22791e+05 3.04324e+04 -9.23581e+04 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 6.12864e+01 1.99211e-04 DD step 90589999 load imb.: force 21.0% Step Time Lambda 90590000 1811800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00181e+03 1.18322e+04 1.92499e+01 5.32449e+01 -8.91526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40054e+04 -1.50353e+04 -1.23287e+05 3.14924e+04 -9.17943e+04 Temperature Pressure (bar) Constr. rmsd 3.08440e+02 9.08447e+00 2.11754e-04 DD step 90594999 load imb.: force 24.7% Step Time Lambda 90595000 1811900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16158e+03 1.19749e+04 1.44066e+01 5.98093e+01 -8.95356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47784e+04 -1.51008e+04 -1.24204e+05 3.04835e+04 -9.37206e+04 Temperature Pressure (bar) Constr. rmsd 2.98559e+02 -1.60356e+00 1.89442e-04 DD step 90599999 load imb.: force 22.8% Step Time Lambda 90600000 1812000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36273e+03 1.18733e+04 2.90436e+01 5.19097e+01 -8.92049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37855e+04 -1.52184e+04 -1.22892e+05 3.04886e+04 -9.24033e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 -3.49437e+01 1.96492e-04 DD step 90604999 load imb.: force 19.8% Step Time Lambda 90605000 1812100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04839e+03 1.19380e+04 2.32378e+01 5.44803e+01 -8.93391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43063e+04 -1.48455e+04 -1.23427e+05 3.08683e+04 -9.25585e+04 Temperature Pressure (bar) Constr. rmsd 3.02328e+02 1.35347e+02 2.13676e-04 DD step 90609999 load imb.: force 23.0% Step Time Lambda 90610000 1812200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86698e+03 1.17854e+04 1.47892e+01 5.46422e+01 -8.95750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34550e+04 -1.49911e+04 -1.23299e+05 3.06474e+04 -9.26519e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 -1.16221e+02 1.94111e-04 DD step 90614999 load imb.: force 19.7% Step Time Lambda 90615000 1812300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23325e+03 1.17637e+04 1.65907e+01 3.32953e+01 -8.99158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40222e+04 -1.49930e+04 -1.23884e+05 3.13223e+04 -9.25620e+04 Temperature Pressure (bar) Constr. rmsd 3.06774e+02 -1.48014e+01 1.98103e-04 DD step 90619999 load imb.: force 20.5% Step Time Lambda 90620000 1812400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04462e+03 1.20632e+04 1.82421e+01 5.58322e+01 -8.92432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42647e+04 -1.50918e+04 -1.23418e+05 3.10758e+04 -9.23419e+04 Temperature Pressure (bar) Constr. rmsd 3.04360e+02 -1.64945e+01 1.91936e-04 DD step 90624999 load imb.: force 23.4% Step Time Lambda 90625000 1812500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11038e+03 1.17891e+04 2.22319e+01 5.40023e+01 -8.91242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35610e+04 -1.49545e+04 -1.22664e+05 3.05430e+04 -9.21210e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 -4.59143e+01 1.96522e-04 DD step 90629999 load imb.: force 21.8% Step Time Lambda 90630000 1812600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05669e+03 1.17546e+04 2.31502e+01 6.01054e+01 -8.97390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33947e+04 -1.48388e+04 -1.23078e+05 3.01583e+04 -9.29196e+04 Temperature Pressure (bar) Constr. rmsd 2.95374e+02 9.74329e+00 1.94415e-04 DD step 90634999 load imb.: force 23.2% Step Time Lambda 90635000 1812700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23350e+03 1.20358e+04 1.94993e+01 5.98578e+01 -8.88150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46239e+04 -1.51843e+04 -1.23275e+05 3.04775e+04 -9.27971e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 -4.33078e+00 1.90530e-04 DD step 90639999 load imb.: force 23.8% Step Time Lambda 90640000 1812800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08136e+03 1.18871e+04 1.18574e+01 4.47123e+01 -8.98961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39366e+04 -1.50686e+04 -1.23876e+05 3.09553e+04 -9.29210e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 1.39454e+01 2.07002e-04 DD step 90644999 load imb.: force 21.8% Step Time Lambda 90645000 1812900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93765e+03 1.19521e+04 1.53359e+01 5.66299e+01 -8.90472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42296e+04 -1.50764e+04 -1.23392e+05 3.07761e+04 -9.26155e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -3.03050e+01 1.96687e-04 DD step 90649999 load imb.: force 20.6% Step Time Lambda 90650000 1813000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19278e+03 1.18301e+04 2.03165e+01 6.00375e+01 -8.94751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39101e+04 -1.51082e+04 -1.23390e+05 3.08456e+04 -9.25446e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 -2.23555e+01 1.99415e-04 DD step 90654999 load imb.: force 24.1% Step Time Lambda 90655000 1813100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07035e+03 1.15429e+04 1.19127e+01 6.01927e+01 -8.93932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36766e+04 -1.48639e+04 -1.23248e+05 2.98854e+04 -9.33628e+04 Temperature Pressure (bar) Constr. rmsd 2.92701e+02 -2.23347e+01 1.94605e-04 DD step 90659999 load imb.: force 22.1% Step Time Lambda 90660000 1813200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98734e+03 1.19397e+04 1.46710e+01 5.65003e+01 -8.95014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38397e+04 -1.49376e+04 -1.23281e+05 3.07189e+04 -9.25617e+04 Temperature Pressure (bar) Constr. rmsd 3.00864e+02 5.06551e+01 2.02486e-04 DD step 90664999 load imb.: force 21.0% Step Time Lambda 90665000 1813300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26748e+03 1.19412e+04 2.46303e+01 5.02396e+01 -8.91927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33615e+04 -1.49433e+04 -1.22214e+05 3.12266e+04 -9.09874e+04 Temperature Pressure (bar) Constr. rmsd 3.05837e+02 5.55574e+01 1.98510e-04 DD step 90669999 load imb.: force 22.8% Step Time Lambda 90670000 1813400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87133e+03 1.18721e+04 1.25793e+01 4.70188e+01 -8.90845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39786e+04 -1.50110e+04 -1.23271e+05 3.09831e+04 -9.22880e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 -5.74179e+01 1.99987e-04 DD step 90674999 load imb.: force 27.7% Step Time Lambda 90675000 1813500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03111e+03 1.18294e+04 2.43117e+01 5.72124e+01 -8.95773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38204e+04 -1.50245e+04 -1.23480e+05 3.07947e+04 -9.26853e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 -2.98566e+01 1.93437e-04 DD step 90679999 load imb.: force 21.4% Step Time Lambda 90680000 1813600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08073e+03 1.18018e+04 7.52919e+00 4.91662e+01 -8.96975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41034e+04 -1.50787e+04 -1.23940e+05 3.08826e+04 -9.30578e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 8.73622e+01 1.95642e-04 DD step 90684999 load imb.: force 25.3% Step Time Lambda 90685000 1813700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19734e+03 1.18713e+04 1.06128e+01 7.78915e+01 -8.90307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40084e+04 -1.51182e+04 -1.23000e+05 3.03291e+04 -9.26710e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 -3.23509e+01 1.89742e-04 DD step 90689999 load imb.: force 23.1% Step Time Lambda 90690000 1813800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11048e+03 1.21219e+04 1.70226e+01 6.88891e+01 -8.92936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42936e+04 -1.52361e+04 -1.23505e+05 3.06036e+04 -9.29014e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 2.64925e+01 1.96395e-04 DD step 90694999 load imb.: force 19.5% Step Time Lambda 90695000 1813900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89846e+03 1.16956e+04 1.50693e+01 4.77748e+01 -8.94657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39731e+04 -1.48699e+04 -1.23652e+05 3.04834e+04 -9.31683e+04 Temperature Pressure (bar) Constr. rmsd 2.98558e+02 1.00506e+02 1.93414e-04 DD step 90699999 load imb.: force 21.4% Step Time Lambda 90700000 1814000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12839e+03 1.20678e+04 1.10162e+01 6.27052e+01 -8.90747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44628e+04 -1.51392e+04 -1.23407e+05 3.09231e+04 -9.24836e+04 Temperature Pressure (bar) Constr. rmsd 3.02864e+02 -1.69427e+01 1.99989e-04 DD step 90704999 load imb.: force 23.1% Step Time Lambda 90705000 1814100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08181e+03 1.19571e+04 1.75019e+01 4.48642e+01 -8.96829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40580e+04 -1.50713e+04 -1.23711e+05 3.07226e+04 -9.29883e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 1.75408e+01 1.96346e-04 DD step 90709999 load imb.: force 22.6% Step Time Lambda 90710000 1814200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08148e+03 1.17502e+04 2.25202e+01 6.99058e+01 -8.91275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39029e+04 -1.51373e+04 -1.23244e+05 3.03040e+04 -9.29395e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 -4.86391e+01 1.89627e-04 DD step 90714999 load imb.: force 21.3% Step Time Lambda 90715000 1814300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04575e+03 1.19508e+04 5.92215e+00 7.08244e+01 -8.90802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37838e+04 -1.51102e+04 -1.22901e+05 3.05502e+04 -9.23507e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 -5.88327e+01 1.98210e-04 DD step 90719999 load imb.: force 19.9% Step Time Lambda 90720000 1814400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00265e+03 1.19781e+04 1.50900e+01 4.44834e+01 -8.85898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44105e+04 -1.51003e+04 -1.23060e+05 3.09347e+04 -9.21255e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 1.46123e+02 1.86641e-04 DD step 90724999 load imb.: force 22.0% Step Time Lambda 90725000 1814500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27215e+03 1.20443e+04 1.91553e+01 6.14564e+01 -8.92257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38815e+04 -1.52616e+04 -1.22972e+05 3.11804e+04 -9.17913e+04 Temperature Pressure (bar) Constr. rmsd 3.05384e+02 1.10144e+01 2.11936e-04 DD step 90729999 load imb.: force 19.2% Step Time Lambda 90730000 1814600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07258e+03 1.18388e+04 2.24225e+01 6.20767e+01 -8.90681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38337e+04 -1.50811e+04 -1.22987e+05 3.05218e+04 -9.24652e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 -5.89077e+01 1.91467e-04 DD step 90734999 load imb.: force 20.1% Step Time Lambda 90735000 1814700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11749e+03 1.17785e+04 1.67011e+01 3.96048e+01 -8.91969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34769e+04 -1.49575e+04 -1.22679e+05 3.05022e+04 -9.21769e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 8.89665e+01 1.91658e-04 DD step 90739999 load imb.: force 21.7% Step Time Lambda 90740000 1814800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92958e+03 1.21839e+04 1.59311e+01 5.96829e+01 -8.98090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44393e+04 -1.50572e+04 -1.24116e+05 3.09500e+04 -9.31663e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 -2.90980e+01 1.91682e-04 DD step 90744999 load imb.: force 20.2% Step Time Lambda 90745000 1814900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96667e+03 1.18608e+04 9.34223e+00 4.02824e+01 -8.90482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41381e+04 -1.49449e+04 -1.23254e+05 3.09338e+04 -9.23204e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 1.12689e+02 2.11177e-04 DD step 90749999 load imb.: force 21.2% Step Time Lambda 90750000 1815000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09666e+03 1.18638e+04 2.85744e+01 7.58040e+01 -8.94959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37853e+04 -1.51294e+04 -1.23346e+05 3.01196e+04 -9.32261e+04 Temperature Pressure (bar) Constr. rmsd 2.94995e+02 5.32124e+00 1.83095e-04 DD step 90754999 load imb.: force 23.7% Step Time Lambda 90755000 1815100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02095e+03 1.19447e+04 1.08440e+01 5.62135e+01 -8.92385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40554e+04 -1.50251e+04 -1.23286e+05 3.05069e+04 -9.27794e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 -4.58968e+01 1.86051e-04 DD step 90759999 load imb.: force 20.6% Step Time Lambda 90760000 1815200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03493e+03 1.18728e+04 8.71089e+00 7.15248e+01 -8.95709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40080e+04 -1.50046e+04 -1.23596e+05 3.06305e+04 -9.29651e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 5.14744e+01 2.04933e-04 DD step 90764999 load imb.: force 22.1% Step Time Lambda 90765000 1815300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06676e+03 1.18784e+04 2.78118e+01 4.75549e+01 -8.92771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40600e+04 -1.51039e+04 -1.23420e+05 3.06323e+04 -9.27882e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 9.69696e-03 1.91653e-04 DD step 90769999 load imb.: force 20.4% Step Time Lambda 90770000 1815400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92898e+03 1.20878e+04 1.90640e+01 5.62064e+01 -8.86878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42964e+04 -1.50259e+04 -1.22918e+05 3.06548e+04 -9.22633e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 8.38700e+01 2.02752e-04 DD step 90774999 load imb.: force 20.4% Step Time Lambda 90775000 1815500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96499e+03 1.18506e+04 1.62569e+01 5.88078e+01 -8.91135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37570e+04 -1.49394e+04 -1.22919e+05 3.03581e+04 -9.25611e+04 Temperature Pressure (bar) Constr. rmsd 2.97330e+02 4.83952e+01 1.92735e-04 DD step 90779999 load imb.: force 23.8% Step Time Lambda 90780000 1815600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11251e+03 1.20896e+04 1.78306e+01 4.41974e+01 -8.93712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42328e+04 -1.51823e+04 -1.23522e+05 3.10213e+04 -9.25008e+04 Temperature Pressure (bar) Constr. rmsd 3.03826e+02 1.34568e+01 2.05335e-04 DD step 90784999 load imb.: force 22.4% Step Time Lambda 90785000 1815700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94786e+03 1.18808e+04 2.03231e+01 4.90583e+01 -8.90386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39312e+04 -1.49705e+04 -1.23042e+05 3.03930e+04 -9.26492e+04 Temperature Pressure (bar) Constr. rmsd 2.97672e+02 2.06476e+01 1.92504e-04 DD step 90789999 load imb.: force 22.9% Step Time Lambda 90790000 1815800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97013e+03 1.18716e+04 3.48756e+01 7.52151e+01 -8.94981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36833e+04 -1.50117e+04 -1.23241e+05 3.02613e+04 -9.29800e+04 Temperature Pressure (bar) Constr. rmsd 2.96382e+02 1.00898e+01 1.98699e-04 DD step 90794999 load imb.: force 22.2% Step Time Lambda 90795000 1815900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97127e+03 1.20242e+04 1.52891e+01 4.93731e+01 -8.90492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43589e+04 -1.49843e+04 -1.23332e+05 3.08295e+04 -9.25029e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 1.02714e+01 1.97544e-04 DD step 90799999 load imb.: force 22.3% Step Time Lambda 90800000 1816000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05545e+03 1.18484e+04 2.24675e+01 4.52630e+01 -8.88214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37344e+04 -1.49834e+04 -1.22568e+05 3.09147e+04 -9.16529e+04 Temperature Pressure (bar) Constr. rmsd 3.02782e+02 2.38144e+01 1.89052e-04 DD step 90804999 load imb.: force 23.9% Step Time Lambda 90805000 1816100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16249e+03 1.18235e+04 9.55785e+00 4.58433e+01 -8.89987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36588e+04 -1.49490e+04 -1.22565e+05 3.04034e+04 -9.21618e+04 Temperature Pressure (bar) Constr. rmsd 2.97774e+02 5.45382e+01 1.96473e-04 DD step 90809999 load imb.: force 22.9% Step Time Lambda 90810000 1816200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07667e+03 1.20178e+04 9.64689e+00 4.88476e+01 -8.91076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42561e+04 -1.50456e+04 -1.23256e+05 3.09433e+04 -9.23131e+04 Temperature Pressure (bar) Constr. rmsd 3.03062e+02 8.11303e+01 2.17100e-04 DD step 90814999 load imb.: force 21.4% Step Time Lambda 90815000 1816300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00497e+03 1.17649e+04 6.33069e+00 6.07786e+01 -8.88730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41566e+04 -1.50230e+04 -1.23216e+05 3.06877e+04 -9.25278e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 -2.09386e+01 2.06593e-04 DD step 90819999 load imb.: force 20.7% Step Time Lambda 90820000 1816400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94046e+03 1.18703e+04 2.72550e+01 6.68765e+01 -8.93800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.51487e+04 -1.23792e+05 3.00684e+04 -9.37237e+04 Temperature Pressure (bar) Constr. rmsd 2.94493e+02 -3.25319e+01 1.94186e-04 DD step 90824999 load imb.: force 20.6% Step Time Lambda 90825000 1816500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07522e+03 1.19487e+04 2.71574e+01 6.09233e+01 -8.90034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36467e+04 -1.49928e+04 -1.22531e+05 3.06172e+04 -9.19137e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 6.72900e+01 2.05582e-04 DD step 90829999 load imb.: force 18.3% Step Time Lambda 90830000 1816600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19873e+03 1.21690e+04 8.60148e+00 5.21089e+01 -8.92935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44409e+04 -1.51741e+04 -1.23480e+05 3.06660e+04 -9.28140e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 9.50437e+01 1.96190e-04 DD step 90834999 load imb.: force 19.9% Step Time Lambda 90835000 1816700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92022e+03 1.19689e+04 2.73802e+01 6.14711e+01 -8.97031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44654e+04 -1.49499e+04 -1.24140e+05 3.08263e+04 -9.33142e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 1.42318e+01 1.94271e-04 DD step 90839999 load imb.: force 22.4% Step Time Lambda 90840000 1816800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05270e+03 1.19597e+04 2.75656e+01 8.99265e+01 -8.89784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42740e+04 -1.50258e+04 -1.23148e+05 3.06077e+04 -9.25406e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 5.82270e-01 1.91259e-04 DD step 90844999 load imb.: force 21.1% Step Time Lambda 90845000 1816900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13212e+03 1.17429e+04 1.26244e+01 4.07481e+01 -8.95102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37210e+04 -1.50568e+04 -1.23360e+05 3.08461e+04 -9.25134e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 -6.04995e+01 2.03145e-04 DD step 90849999 load imb.: force 24.3% Step Time Lambda 90850000 1817000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16484e+03 1.18978e+04 1.10684e+01 6.54710e+01 -8.95767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43974e+04 -1.50391e+04 -1.23874e+05 3.03462e+04 -9.35277e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 5.31092e-01 1.99433e-04 DD step 90854999 load imb.: force 21.1% Step Time Lambda 90855000 1817100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14923e+03 1.19193e+04 2.27315e+01 6.06769e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48281e+04 -1.51564e+04 -1.24044e+05 3.04438e+04 -9.36007e+04 Temperature Pressure (bar) Constr. rmsd 2.98170e+02 3.91592e+01 1.99300e-04 DD step 90859999 load imb.: force 20.0% Step Time Lambda 90860000 1817200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21308e+03 1.20269e+04 2.61468e+01 5.47571e+01 -8.89752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41669e+04 -1.52264e+04 -1.23048e+05 3.00118e+04 -9.30359e+04 Temperature Pressure (bar) Constr. rmsd 2.93939e+02 -2.97412e+01 1.86141e-04 DD step 90864999 load imb.: force 20.7% Step Time Lambda 90865000 1817300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94588e+03 1.18372e+04 2.08898e+01 6.06114e+01 -8.92882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34940e+04 -1.49635e+04 -1.22881e+05 3.03588e+04 -9.25223e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 6.42136e+01 1.90026e-04 DD step 90869999 load imb.: force 22.8% Step Time Lambda 90870000 1817400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16421e+03 1.19639e+04 1.61610e+01 3.49847e+01 -8.97689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41171e+04 -1.51098e+04 -1.23816e+05 3.01541e+04 -9.36624e+04 Temperature Pressure (bar) Constr. rmsd 2.95332e+02 3.88437e+01 1.95324e-04 DD step 90874999 load imb.: force 21.6% Step Time Lambda 90875000 1817500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03813e+03 1.16486e+04 1.82340e+01 6.40289e+01 -8.88204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35285e+04 -1.49164e+04 -1.22496e+05 3.10281e+04 -9.14682e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 3.22480e+01 2.11018e-04 DD step 90879999 load imb.: force 22.2% Step Time Lambda 90880000 1817600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91003e+03 1.21728e+04 1.96701e+01 6.39014e+01 -8.96994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38107e+04 -1.50015e+04 -1.23345e+05 3.04804e+04 -9.28648e+04 Temperature Pressure (bar) Constr. rmsd 2.98529e+02 3.33493e+01 2.02416e-04 DD step 90884999 load imb.: force 21.7% Step Time Lambda 90885000 1817700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13212e+03 1.20321e+04 9.01726e+00 6.94624e+01 -8.94822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44106e+04 -1.51513e+04 -1.23801e+05 3.04095e+04 -9.33919e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 -1.17425e+02 1.93899e-04 DD step 90889999 load imb.: force 17.9% Step Time Lambda 90890000 1817800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15537e+03 1.18474e+04 1.46556e+01 4.02375e+01 -8.94405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32831e+04 -1.49315e+04 -1.22597e+05 3.06072e+04 -9.19902e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 -2.08320e+01 1.90475e-04 DD step 90894999 load imb.: force 21.2% Step Time Lambda 90895000 1817900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07314e+03 1.18396e+04 1.90279e+01 6.93964e+01 -8.93308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47163e+04 -1.50111e+04 -1.24057e+05 3.03907e+04 -9.36663e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 5.32078e+01 1.98778e-04 DD step 90899999 load imb.: force 22.1% Step Time Lambda 90900000 1818000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20801e+03 1.18318e+04 1.04175e+01 4.89634e+01 -8.96621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39029e+04 -1.51241e+04 -1.23590e+05 3.02342e+04 -9.33558e+04 Temperature Pressure (bar) Constr. rmsd 2.96117e+02 -3.69426e+01 1.94241e-04 DD step 90904999 load imb.: force 25.0% Step Time Lambda 90905000 1818100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13492e+03 1.20480e+04 2.92985e+01 7.11268e+01 -8.91035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46993e+04 -1.50673e+04 -1.23587e+05 3.05384e+04 -9.30482e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -3.86880e+01 2.15199e-04 DD step 90909999 load imb.: force 21.8% Step Time Lambda 90910000 1818200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06082e+03 1.20633e+04 7.40066e+00 3.92322e+01 -8.91908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45463e+04 -1.51365e+04 -1.23703e+05 3.04984e+04 -9.32045e+04 Temperature Pressure (bar) Constr. rmsd 2.98705e+02 2.99141e+01 1.88894e-04 DD step 90914999 load imb.: force 22.1% Step Time Lambda 90915000 1818300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11278e+03 1.18900e+04 1.94419e+01 5.67529e+01 -8.89237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38217e+04 -1.49701e+04 -1.22636e+05 3.08209e+04 -9.18156e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 -4.54290e+01 1.97199e-04 DD step 90919999 load imb.: force 20.2% Step Time Lambda 90920000 1818400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15158e+03 1.17565e+04 2.33840e+01 5.53176e+01 -8.94823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47868e+04 -1.50958e+04 -1.24378e+05 3.10097e+04 -9.33684e+04 Temperature Pressure (bar) Constr. rmsd 3.03712e+02 3.13336e+01 1.98423e-04 DD step 90924999 load imb.: force 20.3% Step Time Lambda 90925000 1818500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02805e+03 1.17408e+04 7.89607e+00 6.71652e+01 -8.91644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41159e+04 -1.49631e+04 -1.23399e+05 3.02792e+04 -9.31202e+04 Temperature Pressure (bar) Constr. rmsd 2.96558e+02 7.07519e+01 2.06656e-04 DD step 90929999 load imb.: force 23.9% Step Time Lambda 90930000 1818600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99281e+03 1.19953e+04 3.35718e+01 6.27950e+01 -8.94217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38070e+04 -1.50351e+04 -1.23179e+05 3.05763e+04 -9.26030e+04 Temperature Pressure (bar) Constr. rmsd 2.99467e+02 -1.09303e+02 1.96652e-04 DD step 90934999 load imb.: force 26.6% Step Time Lambda 90935000 1818700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00041e+03 1.19949e+04 2.25146e+01 4.99228e+01 -8.92115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43146e+04 -1.51444e+04 -1.23603e+05 3.09211e+04 -9.26816e+04 Temperature Pressure (bar) Constr. rmsd 3.02845e+02 1.33770e+01 1.91393e-04 DD step 90939999 load imb.: force 19.5% Step Time Lambda 90940000 1818800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13097e+03 1.19098e+04 1.26739e+01 5.85555e+01 -8.92505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42302e+04 -1.50978e+04 -1.23467e+05 3.06745e+04 -9.27920e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 2.08112e+01 2.01099e-04 DD step 90944999 load imb.: force 20.8% Step Time Lambda 90945000 1818900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01533e+03 1.17833e+04 2.90599e+01 4.41079e+01 -8.85835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36521e+04 -1.49669e+04 -1.22331e+05 3.08914e+04 -9.14393e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 4.64815e+01 1.86575e-04 Writing checkpoint, step 90945585 at Fri Apr 3 15:53:43 2015 DD step 90949999 load imb.: force 23.0% Step Time Lambda 90950000 1819000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97306e+03 1.20721e+04 2.69206e+01 5.79613e+01 -8.89326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44613e+04 -1.51430e+04 -1.23407e+05 3.06199e+04 -9.27870e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 1.60599e+02 2.12071e-04 DD step 90954999 load imb.: force 21.4% Step Time Lambda 90955000 1819100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14520e+03 1.20781e+04 1.50166e+01 4.59337e+01 -8.96585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38702e+04 -1.51207e+04 -1.23365e+05 3.09251e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 -2.20959e+01 2.09154e-04 DD step 90959999 load imb.: force 20.4% Step Time Lambda 90960000 1819200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27742e+03 1.19819e+04 3.09658e+01 7.52101e+01 -8.96060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43876e+04 -1.51545e+04 -1.23783e+05 3.05388e+04 -9.32437e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 -4.69431e+00 1.99361e-04 DD step 90964999 load imb.: force 21.7% Step Time Lambda 90965000 1819300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02655e+03 1.18222e+04 2.37455e+01 6.45692e+01 -8.92298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45079e+04 -1.51243e+04 -1.23925e+05 3.04628e+04 -9.34622e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 -3.42813e+00 1.86763e-04 DD step 90969999 load imb.: force 22.5% Step Time Lambda 90970000 1819400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98618e+03 1.17371e+04 1.61683e+01 5.46029e+01 -8.84449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35737e+04 -1.49459e+04 -1.22170e+05 3.04763e+04 -9.16941e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 3.49235e+01 2.04150e-04 DD step 90974999 load imb.: force 21.0% Step Time Lambda 90975000 1819500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90014e+03 1.18949e+04 1.52688e+01 7.31733e+01 -8.83418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43917e+04 -1.49055e+04 -1.22755e+05 3.03466e+04 -9.24088e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -5.71769e+01 1.93742e-04 DD step 90979999 load imb.: force 19.4% Step Time Lambda 90980000 1819600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02445e+03 1.20300e+04 2.52758e+01 7.65861e+01 -8.92136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41447e+04 -1.50225e+04 -1.23224e+05 2.99439e+04 -9.32805e+04 Temperature Pressure (bar) Constr. rmsd 2.93274e+02 2.67815e+00 1.89687e-04 DD step 90984999 load imb.: force 22.3% Step Time Lambda 90985000 1819700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18323e+03 1.18200e+04 2.69388e+01 4.27930e+01 -8.91045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34478e+04 -1.50448e+04 -1.22524e+05 3.06278e+04 -9.18963e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 4.58250e+00 2.05706e-04 DD step 90989999 load imb.: force 22.4% Step Time Lambda 90990000 1819800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89512e+03 1.19485e+04 1.49736e+01 7.00710e+01 -8.94650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38049e+04 -1.50978e+04 -1.23439e+05 3.03775e+04 -9.30615e+04 Temperature Pressure (bar) Constr. rmsd 2.97521e+02 -8.68074e+01 1.93693e-04 DD step 90994999 load imb.: force 24.7% Step Time Lambda 90995000 1819900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13521e+03 1.20372e+04 1.24474e+01 5.97868e+01 -8.90956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42032e+04 -1.51430e+04 -1.23197e+05 3.07030e+04 -9.24941e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 -1.40451e+01 2.03111e-04 DD step 90999999 load imb.: force 20.8% Step Time Lambda 91000000 1820000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83900e+03 1.19585e+04 2.22841e+01 3.90206e+01 -8.90179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40529e+04 -1.49961e+04 -1.23208e+05 3.05808e+04 -9.26272e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 6.55165e+01 2.07394e-04 DD step 91004999 load imb.: force 25.2% Step Time Lambda 91005000 1820100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95623e+03 1.17468e+04 1.32875e+01 4.73841e+01 -8.86492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44385e+04 -1.49451e+04 -1.23269e+05 3.02689e+04 -9.30002e+04 Temperature Pressure (bar) Constr. rmsd 2.96457e+02 7.52206e+01 1.83767e-04 DD step 91009999 load imb.: force 22.4% Step Time Lambda 91010000 1820200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04256e+03 1.16828e+04 2.07271e+01 5.38876e+01 -8.96553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.21618e+04 -1.49046e+04 -1.21922e+05 3.07028e+04 -9.12190e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 9.03621e+00 2.04152e-04 DD step 91014999 load imb.: force 22.2% Step Time Lambda 91015000 1820300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06870e+03 1.17618e+04 1.13156e+01 4.07878e+01 -8.95838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41589e+04 -1.49703e+04 -1.23830e+05 3.09423e+04 -9.28882e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 8.11106e+01 2.02382e-04 DD step 91019999 load imb.: force 22.0% Step Time Lambda 91020000 1820400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09077e+03 1.18633e+04 1.95091e+01 6.19286e+01 -8.90086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42660e+04 -1.50975e+04 -1.23337e+05 3.11023e+04 -9.22343e+04 Temperature Pressure (bar) Constr. rmsd 3.04620e+02 5.33902e+01 2.03663e-04 DD step 91024999 load imb.: force 22.1% Step Time Lambda 91025000 1820500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02509e+03 1.16635e+04 1.95204e+01 5.02243e+01 -8.94973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36378e+04 -1.48390e+04 -1.23216e+05 3.03044e+04 -9.29115e+04 Temperature Pressure (bar) Constr. rmsd 2.96805e+02 -5.52509e+01 1.88606e-04 DD step 91029999 load imb.: force 20.8% Step Time Lambda 91030000 1820600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92184e+03 1.18969e+04 1.18825e+01 4.96038e+01 -8.94386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39777e+04 -1.50333e+04 -1.23569e+05 3.06064e+04 -9.29629e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 -1.10036e+02 1.95622e-04 DD step 91034999 load imb.: force 19.8% Step Time Lambda 91035000 1820700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02352e+03 1.17458e+04 2.42086e+01 5.43283e+01 -8.94166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38802e+04 -1.49982e+04 -1.23447e+05 3.10723e+04 -9.23748e+04 Temperature Pressure (bar) Constr. rmsd 3.04326e+02 6.87700e+01 1.94043e-04 DD step 91039999 load imb.: force 20.7% Step Time Lambda 91040000 1820800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12079e+03 1.19815e+04 1.19428e+01 4.76653e+01 -8.94127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.51530e+04 -1.23508e+05 3.03464e+04 -9.31619e+04 Temperature Pressure (bar) Constr. rmsd 2.97216e+02 -9.89492e+01 1.98463e-04 DD step 91044999 load imb.: force 22.8% Step Time Lambda 91045000 1820900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83970e+03 1.19839e+04 1.45557e+01 5.64069e+01 -8.94963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40406e+04 -1.50398e+04 -1.23682e+05 3.06077e+04 -9.30745e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 2.14074e+00 1.99841e-04 DD step 91049999 load imb.: force 18.4% Step Time Lambda 91050000 1821000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91245e+03 1.19780e+04 2.37528e+01 4.74796e+01 -8.97334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34997e+04 -1.51174e+04 -1.23389e+05 3.03731e+04 -9.30157e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 2.57781e+01 2.01381e-04 DD step 91054999 load imb.: force 19.6% Step Time Lambda 91055000 1821100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95707e+03 1.18073e+04 1.04745e+01 4.52523e+01 -8.93837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37714e+04 -1.49015e+04 -1.23237e+05 3.03647e+04 -9.28719e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 -1.80515e+02 1.81391e-04 DD step 91059999 load imb.: force 22.1% Step Time Lambda 91060000 1821200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19649e+03 1.17412e+04 1.67698e+01 4.93298e+01 -8.97012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39634e+04 -1.50619e+04 -1.23723e+05 3.08798e+04 -9.28428e+04 Temperature Pressure (bar) Constr. rmsd 3.02440e+02 -1.07305e+02 1.95485e-04 DD step 91064999 load imb.: force 22.6% Step Time Lambda 91065000 1821300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11827e+03 1.22265e+04 2.06591e+01 6.58369e+01 -8.93692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45772e+04 -1.52758e+04 -1.23791e+05 3.03656e+04 -9.34252e+04 Temperature Pressure (bar) Constr. rmsd 2.97404e+02 1.49557e+02 2.01886e-04 DD step 91069999 load imb.: force 24.6% Step Time Lambda 91070000 1821400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17769e+03 1.18348e+04 1.70890e+01 6.76031e+01 -8.88230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46697e+04 -1.50665e+04 -1.23462e+05 3.02710e+04 -9.31910e+04 Temperature Pressure (bar) Constr. rmsd 2.96478e+02 6.96585e+01 1.88066e-04 DD step 91074999 load imb.: force 19.4% Step Time Lambda 91075000 1821500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14758e+03 1.20448e+04 1.25886e+01 7.51035e+01 -8.93594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39125e+04 -1.50662e+04 -1.23058e+05 3.01175e+04 -9.29405e+04 Temperature Pressure (bar) Constr. rmsd 2.94974e+02 -4.21278e+01 1.85415e-04 DD step 91079999 load imb.: force 27.2% Step Time Lambda 91080000 1821600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96860e+03 1.18131e+04 2.29170e+01 5.82830e+01 -8.87218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36042e+04 -1.48607e+04 -1.22324e+05 3.09192e+04 -9.14045e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 -4.05197e+01 2.14921e-04 DD step 91084999 load imb.: force 21.2% Step Time Lambda 91085000 1821700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99250e+03 1.19236e+04 9.89332e+00 3.74231e+01 -8.91361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44406e+04 -1.50486e+04 -1.23662e+05 3.07196e+04 -9.29423e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 5.83715e+00 1.93847e-04 DD step 91089999 load imb.: force 20.6% Step Time Lambda 91090000 1821800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09260e+03 1.17683e+04 2.52910e+01 4.75419e+01 -8.96010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37793e+04 -1.49756e+04 -1.23422e+05 3.01452e+04 -9.32769e+04 Temperature Pressure (bar) Constr. rmsd 2.95246e+02 -8.27979e+01 1.89506e-04 DD step 91094999 load imb.: force 22.4% Step Time Lambda 91095000 1821900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12639e+03 1.20748e+04 2.71903e+01 6.63691e+01 -8.90902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47821e+04 -1.53086e+04 -1.23886e+05 3.05009e+04 -9.33851e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 -5.97769e+00 1.90998e-04 DD step 91099999 load imb.: force 21.3% Step Time Lambda 91100000 1822000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11018e+03 1.19883e+04 1.25418e+01 7.38186e+01 -8.95758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40994e+04 -1.50327e+04 -1.23523e+05 3.08010e+04 -9.27221e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 -1.68732e+01 1.89700e-04 DD step 91104999 load imb.: force 23.3% Step Time Lambda 91105000 1822100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07504e+03 1.18105e+04 1.63911e+01 7.78416e+01 -8.84811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.49567e+04 -1.22983e+05 3.05815e+04 -9.24014e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 -1.23011e+01 2.01596e-04 DD step 91109999 load imb.: force 19.3% Step Time Lambda 91110000 1822200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15720e+03 1.18560e+04 1.47445e+01 5.59504e+01 -8.97122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34740e+04 -1.50795e+04 -1.23182e+05 3.08885e+04 -9.22933e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 -4.88258e+01 1.99925e-04 DD step 91114999 load imb.: force 20.4% Step Time Lambda 91115000 1822300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98365e+03 1.19730e+04 1.67174e+01 6.68703e+01 -8.93439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39529e+04 -1.49306e+04 -1.23187e+05 3.05623e+04 -9.26250e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -8.48674e-01 2.00135e-04 DD step 91119999 load imb.: force 21.1% Step Time Lambda 91120000 1822400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14068e+03 1.17564e+04 1.56102e+01 6.30629e+01 -8.94596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41820e+04 -1.51385e+04 -1.23804e+05 3.03413e+04 -9.34630e+04 Temperature Pressure (bar) Constr. rmsd 2.97166e+02 5.36375e+01 1.80097e-04 DD step 91124999 load imb.: force 23.4% Step Time Lambda 91125000 1822500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93665e+03 1.20477e+04 1.87006e+01 5.00728e+01 -8.90180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47398e+04 -1.49815e+04 -1.23686e+05 3.04135e+04 -9.32728e+04 Temperature Pressure (bar) Constr. rmsd 2.97873e+02 -6.17348e+01 1.91034e-04 DD step 91129999 load imb.: force 20.3% Step Time Lambda 91130000 1822600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01764e+03 1.18577e+04 1.31330e+01 8.43673e+01 -8.92232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38739e+04 -1.49331e+04 -1.23057e+05 3.08321e+04 -9.22252e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 -8.10078e+01 1.90322e-04 DD step 91134999 load imb.: force 20.8% Step Time Lambda 91135000 1822700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12061e+03 1.17919e+04 1.18833e+01 8.45852e+01 -8.94103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37379e+04 -1.50144e+04 -1.23154e+05 3.07880e+04 -9.23656e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 3.25805e+01 1.92512e-04 DD step 91139999 load imb.: force 22.3% Step Time Lambda 91140000 1822800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01562e+03 1.20527e+04 4.37132e+00 7.74066e+01 -8.95705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39950e+04 -1.51243e+04 -1.23540e+05 3.07785e+04 -9.27612e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 -3.87327e+01 1.94518e-04 DD step 91144999 load imb.: force 22.0% Step Time Lambda 91145000 1822900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12387e+03 1.20111e+04 1.60897e+01 5.02828e+01 -8.93680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37800e+04 -1.51582e+04 -1.23105e+05 3.02611e+04 -9.28439e+04 Temperature Pressure (bar) Constr. rmsd 2.96380e+02 -3.81036e+01 1.89732e-04 DD step 91149999 load imb.: force 24.4% Step Time Lambda 91150000 1823000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00012e+03 1.19864e+04 1.31766e+01 7.24663e+01 -8.89943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43507e+04 -1.52233e+04 -1.23496e+05 3.05826e+04 -9.29135e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -1.69115e+01 1.93752e-04 DD step 91154999 load imb.: force 20.9% Step Time Lambda 91155000 1823100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00339e+03 1.20047e+04 2.17121e+01 6.62444e+01 -8.88767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43390e+04 -1.51185e+04 -1.23238e+05 3.10709e+04 -9.21672e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 -3.65408e+01 1.92710e-04 DD step 91159999 load imb.: force 20.2% Step Time Lambda 91160000 1823200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97430e+03 1.17711e+04 2.10912e+01 5.52610e+01 -8.96743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42836e+04 -1.49877e+04 -1.24124e+05 3.06221e+04 -9.35018e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 6.26204e+01 1.96289e-04 DD step 91164999 load imb.: force 24.1% Step Time Lambda 91165000 1823300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85686e+03 1.18116e+04 1.52670e+01 6.42845e+01 -8.92316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36739e+04 -1.48695e+04 -1.23027e+05 3.05831e+04 -9.24438e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 2.96801e+01 1.94915e-04 DD step 91169999 load imb.: force 21.7% Step Time Lambda 91170000 1823400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24726e+03 1.20484e+04 1.63947e+01 6.21451e+01 -8.91705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37193e+04 -1.52494e+04 -1.22765e+05 3.05391e+04 -9.22259e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -4.06699e+01 2.07884e-04 DD step 91174999 load imb.: force 23.0% Step Time Lambda 91175000 1823500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05112e+03 1.20029e+04 2.90077e+01 6.07070e+01 -8.95955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41081e+04 -1.50845e+04 -1.23644e+05 3.04284e+04 -9.32158e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 -1.70958e+02 1.93092e-04 DD step 91179999 load imb.: force 23.1% Step Time Lambda 91180000 1823600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08123e+03 1.17260e+04 1.04484e+01 4.68289e+01 -8.94535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38205e+04 -1.49577e+04 -1.23367e+05 3.06173e+04 -9.27499e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 -4.91176e+01 1.88684e-04 DD step 91184999 load imb.: force 21.4% Step Time Lambda 91185000 1823700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95062e+03 1.15912e+04 1.84423e+01 7.00561e+01 -8.87565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37771e+04 -1.47743e+04 -1.22678e+05 3.05852e+04 -9.20924e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 1.21297e+02 1.96702e-04 DD step 91189999 load imb.: force 21.9% Step Time Lambda 91190000 1823800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04511e+03 1.20650e+04 2.08745e+01 6.45825e+01 -8.91466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39590e+04 -1.50929e+04 -1.23003e+05 3.11540e+04 -9.18489e+04 Temperature Pressure (bar) Constr. rmsd 3.05126e+02 -2.32082e+01 1.90301e-04 DD step 91194999 load imb.: force 20.0% Step Time Lambda 91195000 1823900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10631e+03 1.18924e+04 2.15445e+01 5.37950e+01 -8.93574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44452e+04 -1.50854e+04 -1.23814e+05 3.04751e+04 -9.33389e+04 Temperature Pressure (bar) Constr. rmsd 2.98476e+02 6.24542e+01 1.87653e-04 DD step 91199999 load imb.: force 24.7% Step Time Lambda 91200000 1824000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99710e+03 1.19684e+04 1.68175e+01 5.71874e+01 -8.94587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39396e+04 -1.51042e+04 -1.23463e+05 3.05092e+04 -9.29538e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 -1.08586e+02 1.90750e-04 DD step 91204999 load imb.: force 21.4% Step Time Lambda 91205000 1824100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81153e+03 1.22209e+04 1.50830e+01 7.06889e+01 -8.95965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40492e+04 -1.51042e+04 -1.23632e+05 3.03974e+04 -9.32342e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 -2.29357e+01 1.93276e-04 DD step 91209999 load imb.: force 21.2% Step Time Lambda 91210000 1824200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86777e+03 1.19029e+04 1.70227e+01 7.26851e+01 -8.92556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38976e+04 -1.49709e+04 -1.23264e+05 2.99151e+04 -9.33486e+04 Temperature Pressure (bar) Constr. rmsd 2.92992e+02 -1.18536e+01 1.91673e-04 DD step 91214999 load imb.: force 19.2% Step Time Lambda 91215000 1824300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16131e+03 1.18425e+04 2.38499e+01 5.07384e+01 -8.96642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37215e+04 -1.50270e+04 -1.23334e+05 3.04987e+04 -9.28357e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 8.64540e-01 1.92796e-04 DD step 91219999 load imb.: force 22.8% Step Time Lambda 91220000 1824400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89014e+03 1.18544e+04 1.78882e+01 4.08167e+01 -8.93206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37197e+04 -1.49564e+04 -1.23193e+05 3.08396e+04 -9.23537e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 1.36193e+01 1.92901e-04 DD step 91224999 load imb.: force 19.1% Step Time Lambda 91225000 1824500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04623e+03 1.18618e+04 1.56992e+01 4.89663e+01 -8.89023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36092e+04 -1.49772e+04 -1.22516e+05 3.04210e+04 -9.20949e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 2.03605e+01 1.97027e-04 DD step 91229999 load imb.: force 22.7% Step Time Lambda 91230000 1824600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04191e+03 1.18415e+04 2.62520e+01 6.14996e+01 -8.97152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34454e+04 -1.49799e+04 -1.23169e+05 3.08561e+04 -9.23133e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 -4.02215e+01 1.91263e-04 DD step 91234999 load imb.: force 21.9% Step Time Lambda 91235000 1824700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14882e+03 1.21135e+04 6.43010e+00 3.53568e+01 -8.96251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39485e+04 -1.51932e+04 -1.23463e+05 3.07329e+04 -9.27296e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 -1.21873e+02 1.95222e-04 DD step 91239999 load imb.: force 22.4% Step Time Lambda 91240000 1824800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99135e+03 1.20651e+04 1.82942e+01 5.19098e+01 -8.90993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44399e+04 -1.50550e+04 -1.23467e+05 3.03893e+04 -9.30782e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 -1.74025e+01 1.85810e-04 DD step 91244999 load imb.: force 24.2% Step Time Lambda 91245000 1824900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98941e+03 1.19042e+04 1.48729e+01 6.60629e+01 -8.87400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38228e+04 -1.50332e+04 -1.22621e+05 3.10475e+04 -9.15739e+04 Temperature Pressure (bar) Constr. rmsd 3.04083e+02 2.13454e+01 2.00493e-04 DD step 91249999 load imb.: force 24.7% Step Time Lambda 91250000 1825000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90981e+03 1.18574e+04 2.00306e+01 5.33707e+01 -8.95351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35331e+04 -1.49702e+04 -1.23198e+05 3.02352e+04 -9.29626e+04 Temperature Pressure (bar) Constr. rmsd 2.96127e+02 6.81625e+01 1.89931e-04 DD step 91254999 load imb.: force 22.5% Step Time Lambda 91255000 1825100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07168e+03 1.19158e+04 2.50245e+01 6.11270e+01 -8.88006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42994e+04 -1.50012e+04 -1.23028e+05 3.03347e+04 -9.26928e+04 Temperature Pressure (bar) Constr. rmsd 2.97102e+02 7.63269e+01 1.96492e-04 DD step 91259999 load imb.: force 22.3% Step Time Lambda 91260000 1825200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18506e+03 1.18723e+04 2.27314e+01 6.68206e+01 -8.97609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48962e+04 -1.50255e+04 -1.24536e+05 3.06989e+04 -9.38368e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 7.35637e+01 1.99468e-04 DD step 91264999 load imb.: force 22.4% Step Time Lambda 91265000 1825300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83055e+03 1.21164e+04 1.51738e+01 7.36534e+01 -8.86409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49413e+04 -1.50779e+04 -1.23624e+05 3.07310e+04 -9.28934e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 4.92075e+01 2.01594e-04 DD step 91269999 load imb.: force 22.5% Step Time Lambda 91270000 1825400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82252e+03 1.17343e+04 9.51557e+00 7.41651e+01 -8.93880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37531e+04 -1.49552e+04 -1.23456e+05 3.01645e+04 -9.32915e+04 Temperature Pressure (bar) Constr. rmsd 2.95434e+02 -3.20805e+01 1.99008e-04 DD step 91274999 load imb.: force 23.8% Step Time Lambda 91275000 1825500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02710e+03 1.18941e+04 7.93377e+00 4.45549e+01 -8.90601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39082e+04 -1.49086e+04 -1.22903e+05 3.09420e+04 -9.19612e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 -6.54799e-01 2.00980e-04 DD step 91279999 load imb.: force 20.1% Step Time Lambda 91280000 1825600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16355e+03 1.18355e+04 2.28040e+01 6.09003e+01 -9.00182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42083e+04 -1.51216e+04 -1.24265e+05 3.12327e+04 -9.30326e+04 Temperature Pressure (bar) Constr. rmsd 3.05896e+02 7.19109e+01 2.11508e-04 DD step 91284999 load imb.: force 22.2% Step Time Lambda 91285000 1825700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85093e+03 1.19038e+04 2.21149e+01 7.94132e+01 -8.96696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34369e+04 -1.49961e+04 -1.23246e+05 3.09085e+04 -9.23379e+04 Temperature Pressure (bar) Constr. rmsd 3.02721e+02 -1.50300e+02 1.92160e-04 DD step 91289999 load imb.: force 22.8% Step Time Lambda 91290000 1825800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97039e+03 1.15833e+04 1.78743e+01 4.40907e+01 -8.97808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33169e+04 -1.48257e+04 -1.23308e+05 3.06073e+04 -9.27004e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 2.81341e+01 1.94863e-04 DD step 91294999 load imb.: force 21.7% Step Time Lambda 91295000 1825900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03099e+03 1.17217e+04 9.63138e+00 5.18027e+01 -8.96844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35846e+04 -1.49156e+04 -1.23370e+05 3.06797e+04 -9.26907e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -6.69710e+01 1.97696e-04 DD step 91299999 load imb.: force 22.4% Step Time Lambda 91300000 1826000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22167e+03 1.18037e+04 1.12236e+01 4.86889e+01 -8.94039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41311e+04 -1.51712e+04 -1.23621e+05 3.04655e+04 -9.31555e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 -2.21254e+01 1.95126e-04 DD step 91304999 load imb.: force 18.6% Step Time Lambda 91305000 1826100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02823e+03 1.18090e+04 2.07729e+01 7.00194e+01 -8.93321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36307e+04 -1.49067e+04 -1.22941e+05 3.06832e+04 -9.22581e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 -6.41156e+01 2.00607e-04 DD step 91309999 load imb.: force 19.4% Step Time Lambda 91310000 1826200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94801e+03 1.17197e+04 2.02153e+01 5.67484e+01 -8.91559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.49765e+04 -1.23249e+05 3.05333e+04 -9.27156e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 1.73578e+01 1.84045e-04 DD step 91314999 load imb.: force 22.0% Step Time Lambda 91315000 1826300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01469e+03 1.15995e+04 9.65047e+00 7.66067e+01 -8.97318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36317e+04 -1.48462e+04 -1.23509e+05 3.01143e+04 -9.33950e+04 Temperature Pressure (bar) Constr. rmsd 2.94943e+02 7.33100e+01 1.93484e-04 DD step 91319999 load imb.: force 21.6% Step Time Lambda 91320000 1826400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98752e+03 1.16962e+04 1.51627e+01 4.81466e+01 -8.95394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38900e+04 -1.50191e+04 -1.23701e+05 3.06526e+04 -9.30487e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 2.36544e+01 1.90248e-04 DD step 91324999 load imb.: force 22.2% Step Time Lambda 91325000 1826500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19935e+03 1.22697e+04 1.48305e+01 8.02508e+01 -8.90556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47079e+04 -1.52480e+04 -1.23447e+05 3.07980e+04 -9.26493e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 5.30177e+00 1.96152e-04 DD step 91329999 load imb.: force 23.4% Step Time Lambda 91330000 1826600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11913e+03 1.19255e+04 1.56250e+01 6.34823e+01 -8.89811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37689e+04 -1.51339e+04 -1.22760e+05 3.09614e+04 -9.17987e+04 Temperature Pressure (bar) Constr. rmsd 3.03240e+02 -2.46545e+01 1.94544e-04 DD step 91334999 load imb.: force 20.5% Step Time Lambda 91335000 1826700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85430e+03 1.19553e+04 1.68623e+01 3.62844e+01 -8.89352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38145e+04 -1.49553e+04 -1.22842e+05 3.06485e+04 -9.21937e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 -9.63746e+01 1.90286e-04 DD step 91339999 load imb.: force 23.2% Step Time Lambda 91340000 1826800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07378e+03 1.18280e+04 2.77916e+01 6.09314e+01 -8.92543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36914e+04 -1.50181e+04 -1.22973e+05 2.98865e+04 -9.30867e+04 Temperature Pressure (bar) Constr. rmsd 2.92712e+02 -4.74617e+01 1.84964e-04 DD step 91344999 load imb.: force 19.1% Step Time Lambda 91345000 1826900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19317e+03 1.17801e+04 1.76637e+01 5.42513e+01 -8.91411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36238e+04 -1.50162e+04 -1.22736e+05 3.07992e+04 -9.19367e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 4.54165e+01 1.94322e-04 DD step 91349999 load imb.: force 28.1% Step Time Lambda 91350000 1827000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09213e+03 1.18552e+04 7.15032e+00 7.16970e+01 -8.93318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39353e+04 -1.50251e+04 -1.23266e+05 2.96848e+04 -9.35811e+04 Temperature Pressure (bar) Constr. rmsd 2.90736e+02 -1.64989e+01 1.93770e-04 DD step 91354999 load imb.: force 25.6% Step Time Lambda 91355000 1827100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16371e+03 1.20625e+04 1.02532e+01 5.05546e+01 -8.98982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36748e+04 -1.50926e+04 -1.23379e+05 3.04563e+04 -9.29223e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 -6.10901e+01 2.10520e-04 DD step 91359999 load imb.: force 21.7% Step Time Lambda 91360000 1827200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09746e+03 1.17446e+04 1.42625e+01 6.39875e+01 -8.89860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37842e+04 -1.50024e+04 -1.22852e+05 3.05774e+04 -9.22749e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 3.17331e+01 2.05414e-04 DD step 91364999 load imb.: force 24.7% Step Time Lambda 91365000 1827300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91500e+03 1.18445e+04 2.34084e+01 7.77884e+01 -8.90816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38804e+04 -1.49432e+04 -1.23044e+05 3.11579e+04 -9.18866e+04 Temperature Pressure (bar) Constr. rmsd 3.05163e+02 -2.44039e+00 1.98928e-04 DD step 91369999 load imb.: force 19.6% Step Time Lambda 91370000 1827400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09859e+03 1.20217e+04 1.23751e+01 5.99866e+01 -8.93660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46149e+04 -1.50863e+04 -1.23875e+05 3.07335e+04 -9.31411e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 -3.59157e+01 1.83145e-04 DD step 91374999 load imb.: force 21.7% Step Time Lambda 91375000 1827500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13842e+03 1.18973e+04 1.82508e+01 4.28976e+01 -8.90445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42423e+04 -1.51422e+04 -1.23332e+05 3.04670e+04 -9.28652e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 -1.26474e+01 1.96625e-04 DD step 91379999 load imb.: force 24.0% Step Time Lambda 91380000 1827600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99735e+03 1.17815e+04 1.39215e+01 6.78511e+01 -8.92004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33450e+04 -1.48067e+04 -1.22491e+05 3.09179e+04 -9.15735e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 -2.34928e+01 2.04697e-04 DD step 91384999 load imb.: force 21.5% Step Time Lambda 91385000 1827700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07092e+03 1.19561e+04 2.07450e+01 7.22387e+01 -8.85368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43080e+04 -1.50954e+04 -1.22820e+05 3.03831e+04 -9.24371e+04 Temperature Pressure (bar) Constr. rmsd 2.97575e+02 5.76030e+01 1.97501e-04 DD step 91389999 load imb.: force 23.9% Step Time Lambda 91390000 1827800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11925e+03 1.21009e+04 1.11534e+01 4.23568e+01 -8.90638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44894e+04 -1.53496e+04 -1.23629e+05 3.08484e+04 -9.27808e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 8.02801e+01 2.08752e-04 DD step 91394999 load imb.: force 25.4% Step Time Lambda 91395000 1827900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13119e+03 1.18897e+04 1.35114e+01 7.42446e+01 -8.94523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36986e+04 -1.49982e+04 -1.23040e+05 3.04491e+04 -9.25913e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 3.03966e+01 1.88556e-04 DD step 91399999 load imb.: force 20.6% Step Time Lambda 91400000 1828000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01361e+03 1.19409e+04 1.71885e+01 5.86040e+01 -8.90853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39551e+04 -1.49422e+04 -1.22952e+05 3.08715e+04 -9.20807e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 1.19220e+02 1.99272e-04 Writing checkpoint, step 91403250 at Fri Apr 3 16:08:43 2015 DD step 91404999 load imb.: force 20.8% Step Time Lambda 91405000 1828100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15335e+03 1.18115e+04 1.87769e+01 6.11709e+01 -8.91261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35965e+04 -1.50499e+04 -1.22728e+05 3.10497e+04 -9.16780e+04 Temperature Pressure (bar) Constr. rmsd 3.04104e+02 7.40002e+01 2.06873e-04 DD step 91409999 load imb.: force 21.3% Step Time Lambda 91410000 1828200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20444e+03 1.17687e+04 1.53746e+01 6.11273e+01 -8.91870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35475e+04 -1.48611e+04 -1.22546e+05 3.05961e+04 -9.19499e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 8.86089e+01 1.79693e-04 DD step 91414999 load imb.: force 20.0% Step Time Lambda 91415000 1828300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03222e+03 1.17319e+04 1.84400e+01 7.72131e+01 -8.91673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38849e+04 -1.50042e+04 -1.23197e+05 3.10673e+04 -9.21293e+04 Temperature Pressure (bar) Constr. rmsd 3.04277e+02 -3.52126e+01 1.90547e-04 DD step 91419999 load imb.: force 22.5% Step Time Lambda 91420000 1828400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09821e+03 1.19487e+04 1.39664e+01 5.37046e+01 -8.93086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38484e+04 -1.50102e+04 -1.23053e+05 3.06524e+04 -9.24001e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 -6.04534e+01 1.92148e-04 DD step 91424999 load imb.: force 22.7% Step Time Lambda 91425000 1828500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18197e+03 1.18272e+04 1.29081e+01 6.26720e+01 -8.90703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.50451e+04 -1.23020e+05 3.03629e+04 -9.26567e+04 Temperature Pressure (bar) Constr. rmsd 2.97378e+02 -1.36236e+00 1.90958e-04 DD step 91429999 load imb.: force 20.7% Step Time Lambda 91430000 1828600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12180e+03 1.21069e+04 2.77035e+01 6.06763e+01 -8.90349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43435e+04 -1.51035e+04 -1.23165e+05 3.10754e+04 -9.20895e+04 Temperature Pressure (bar) Constr. rmsd 3.04356e+02 2.71853e+01 2.03657e-04 DD step 91434999 load imb.: force 20.1% Step Time Lambda 91435000 1828700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02766e+03 1.19011e+04 6.60636e+00 4.39234e+01 -8.97335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35960e+04 -1.51241e+04 -1.23474e+05 3.05078e+04 -9.29666e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 3.20143e+01 1.88309e-04 DD step 91439999 load imb.: force 20.5% Step Time Lambda 91440000 1828800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19608e+03 1.19283e+04 1.26317e+01 5.08816e+01 -8.93632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41326e+04 -1.51336e+04 -1.23442e+05 3.05283e+04 -9.29133e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 6.67507e-01 1.99711e-04 DD step 91444999 load imb.: force 23.9% Step Time Lambda 91445000 1828900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11738e+03 1.17806e+04 6.72224e+00 8.49100e+01 -8.90290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37009e+04 -1.48280e+04 -1.22568e+05 3.04908e+04 -9.20775e+04 Temperature Pressure (bar) Constr. rmsd 2.98630e+02 5.64280e-01 2.05918e-04 DD step 91449999 load imb.: force 21.7% Step Time Lambda 91450000 1829000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95493e+03 1.18446e+04 1.76869e+01 9.04876e+01 -8.90577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37706e+04 -1.48748e+04 -1.22795e+05 3.04883e+04 -9.23072e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 -4.98493e+01 2.03509e-04 DD step 91454999 load imb.: force 22.2% Step Time Lambda 91455000 1829100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96713e+03 1.18075e+04 1.16973e+01 6.98293e+01 -8.94969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33549e+04 -1.47899e+04 -1.22785e+05 3.07694e+04 -9.20161e+04 Temperature Pressure (bar) Constr. rmsd 3.01359e+02 5.93543e+01 1.98555e-04 DD step 91459999 load imb.: force 22.9% Step Time Lambda 91460000 1829200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19440e+03 1.18058e+04 1.24019e+01 7.35200e+01 -8.86512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41082e+04 -1.51264e+04 -1.22800e+05 3.02537e+04 -9.25458e+04 Temperature Pressure (bar) Constr. rmsd 2.96308e+02 8.79252e+01 1.81576e-04 DD step 91464999 load imb.: force 19.9% Step Time Lambda 91465000 1829300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18420e+03 1.19022e+04 1.93622e+01 6.03543e+01 -8.91735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38493e+04 -1.51163e+04 -1.22973e+05 3.02746e+04 -9.26984e+04 Temperature Pressure (bar) Constr. rmsd 2.96512e+02 -8.58196e+01 1.96318e-04 DD step 91469999 load imb.: force 19.5% Step Time Lambda 91470000 1829400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16289e+03 1.19599e+04 9.81197e+00 4.99003e+01 -8.98319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37935e+04 -1.50396e+04 -1.23482e+05 3.04495e+04 -9.30329e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 -6.66661e+01 1.96408e-04 DD step 91474999 load imb.: force 20.7% Step Time Lambda 91475000 1829500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04354e+03 1.18794e+04 1.34385e+01 4.56053e+01 -8.89787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34848e+04 -1.49064e+04 -1.22388e+05 3.08116e+04 -9.15763e+04 Temperature Pressure (bar) Constr. rmsd 3.01772e+02 2.38678e+01 1.91717e-04 DD step 91479999 load imb.: force 22.2% Step Time Lambda 91480000 1829600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03166e+03 1.19234e+04 1.64518e+01 5.51362e+01 -8.93579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36764e+04 -1.49974e+04 -1.23005e+05 3.03250e+04 -9.26800e+04 Temperature Pressure (bar) Constr. rmsd 2.97006e+02 5.61551e+01 2.00881e-04 DD step 91484999 load imb.: force 19.6% Step Time Lambda 91485000 1829700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94618e+03 1.19722e+04 1.89108e+01 5.86732e+01 -8.93747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46801e+04 -1.50539e+04 -1.24113e+05 3.04996e+04 -9.36131e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 5.38944e+01 1.89275e-04 DD step 91489999 load imb.: force 22.2% Step Time Lambda 91490000 1829800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12216e+03 1.18212e+04 2.39797e+01 6.55750e+01 -8.92533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36636e+04 -1.50623e+04 -1.22946e+05 3.04122e+04 -9.25340e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -2.14841e+01 1.90066e-04 DD step 91494999 load imb.: force 20.0% Step Time Lambda 91495000 1829900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18083e+03 1.18108e+04 2.75631e+01 6.89048e+01 -8.97539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36079e+04 -1.49531e+04 -1.23227e+05 2.98652e+04 -9.33616e+04 Temperature Pressure (bar) Constr. rmsd 2.92504e+02 -1.74959e+01 1.96784e-04 DD step 91499999 load imb.: force 23.4% Step Time Lambda 91500000 1830000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11343e+03 1.19989e+04 1.87131e+01 4.68658e+01 -8.93220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39998e+04 -1.52211e+04 -1.23365e+05 3.07506e+04 -9.26144e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 4.36332e+01 1.88102e-04 DD step 91504999 load imb.: force 20.7% Step Time Lambda 91505000 1830100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17901e+03 1.19099e+04 1.71009e+01 6.34264e+01 -8.96511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.52095e+04 -1.23748e+05 3.10045e+04 -9.27435e+04 Temperature Pressure (bar) Constr. rmsd 3.03662e+02 2.40541e+01 1.92633e-04 DD step 91509999 load imb.: force 22.5% Step Time Lambda 91510000 1830200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11808e+03 1.19180e+04 7.78034e+00 4.92054e+01 -8.90969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41985e+04 -1.51363e+04 -1.23339e+05 3.03540e+04 -9.29846e+04 Temperature Pressure (bar) Constr. rmsd 2.97290e+02 3.29794e+01 1.94625e-04 DD step 91514999 load imb.: force 23.2% Step Time Lambda 91515000 1830300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98436e+03 1.19607e+04 1.64356e+01 4.65529e+01 -8.92024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.50270e+04 -1.23210e+05 3.10459e+04 -9.21642e+04 Temperature Pressure (bar) Constr. rmsd 3.04066e+02 5.25907e+01 1.94560e-04 DD step 91519999 load imb.: force 22.8% Step Time Lambda 91520000 1830400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09433e+03 1.18633e+04 1.82197e+01 3.48860e+01 -8.91498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40561e+04 -1.50992e+04 -1.23294e+05 3.04767e+04 -9.28178e+04 Temperature Pressure (bar) Constr. rmsd 2.98492e+02 1.93892e+01 2.00571e-04 DD step 91524999 load imb.: force 25.2% Step Time Lambda 91525000 1830500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01532e+03 1.19665e+04 2.92079e+01 5.34621e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41497e+04 -1.50691e+04 -1.23472e+05 3.08163e+04 -9.26556e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -1.17127e+02 1.82980e-04 DD step 91529999 load imb.: force 20.2% Step Time Lambda 91530000 1830600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85161e+03 1.18084e+04 2.34722e+01 4.89675e+01 -8.92798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37384e+04 -1.48424e+04 -1.23128e+05 3.05811e+04 -9.25471e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 8.56525e+01 1.92809e-04 DD step 91534999 load imb.: force 22.0% Step Time Lambda 91535000 1830700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01617e+03 1.19911e+04 2.19348e+01 6.94073e+01 -8.87835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39165e+04 -1.50490e+04 -1.22650e+05 3.04448e+04 -9.22056e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 -1.28133e+02 1.95586e-04 DD step 91539999 load imb.: force 23.4% Step Time Lambda 91540000 1830800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91170e+03 1.18615e+04 1.81565e+01 8.30760e+01 -8.91778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36924e+04 -1.48822e+04 -1.22878e+05 3.03712e+04 -9.25067e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 3.92334e+01 1.92984e-04 DD step 91544999 load imb.: force 24.8% Step Time Lambda 91545000 1830900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11767e+03 1.21203e+04 1.65805e+01 8.19701e+01 -8.92119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38708e+04 -1.51119e+04 -1.22858e+05 3.06599e+04 -9.21982e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 3.78287e+01 1.90874e-04 DD step 91549999 load imb.: force 22.0% Step Time Lambda 91550000 1831000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05458e+03 1.18919e+04 2.01359e+01 4.83335e+01 -8.91350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38527e+04 -1.49156e+04 -1.22888e+05 3.08826e+04 -9.20059e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 5.36776e+01 1.95911e-04 DD step 91554999 load imb.: force 23.7% Step Time Lambda 91555000 1831100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06886e+03 1.19263e+04 2.36579e+01 5.90844e+01 -8.94792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45088e+04 -1.50073e+04 -1.23917e+05 3.03709e+04 -9.35465e+04 Temperature Pressure (bar) Constr. rmsd 2.97456e+02 -1.67992e+01 1.97231e-04 DD step 91559999 load imb.: force 22.1% Step Time Lambda 91560000 1831200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90437e+03 1.18591e+04 3.03789e+01 6.09638e+01 -8.91230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42314e+04 -1.49442e+04 -1.23444e+05 3.05608e+04 -9.28831e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 8.31410e+01 1.98663e-04 DD step 91564999 load imb.: force 20.4% Step Time Lambda 91565000 1831300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97399e+03 1.18930e+04 8.69752e+00 4.26101e+01 -8.93962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37886e+04 -1.49436e+04 -1.23210e+05 3.09911e+04 -9.22190e+04 Temperature Pressure (bar) Constr. rmsd 3.03530e+02 4.59322e+01 1.99397e-04 DD step 91569999 load imb.: force 21.0% Step Time Lambda 91570000 1831400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07817e+03 1.18384e+04 1.35262e+01 6.52923e+01 -8.90247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39437e+04 -1.50149e+04 -1.22988e+05 3.07455e+04 -9.22424e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 8.74451e+01 1.95273e-04 DD step 91574999 load imb.: force 21.0% Step Time Lambda 91575000 1831500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22151e+03 1.20845e+04 8.46900e+00 3.75668e+01 -8.88339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46804e+04 -1.51233e+04 -1.23286e+05 3.02718e+04 -9.30138e+04 Temperature Pressure (bar) Constr. rmsd 2.96485e+02 -1.73880e+01 2.15170e-04 DD step 91579999 load imb.: force 21.6% Step Time Lambda 91580000 1831600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05813e+03 1.17045e+04 2.03422e+01 6.36109e+01 -8.91551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35109e+04 -1.49658e+04 -1.22785e+05 3.02841e+04 -9.25010e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 1.50931e+02 1.91063e-04 DD step 91584999 load imb.: force 23.6% Step Time Lambda 91585000 1831700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00538e+03 1.17395e+04 2.34437e+01 5.98062e+01 -8.91007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37488e+04 -1.49373e+04 -1.22959e+05 3.11085e+04 -9.18502e+04 Temperature Pressure (bar) Constr. rmsd 3.04680e+02 -3.58413e+01 2.08327e-04 DD step 91589999 load imb.: force 25.1% Step Time Lambda 91590000 1831800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00997e+03 1.20504e+04 1.87290e+01 6.63796e+01 -9.00688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40349e+04 -1.49982e+04 -1.23956e+05 3.02891e+04 -9.36673e+04 Temperature Pressure (bar) Constr. rmsd 2.96655e+02 5.22285e+00 2.01089e-04 DD step 91594999 load imb.: force 24.5% Step Time Lambda 91595000 1831900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10289e+03 1.19328e+04 1.80579e+01 6.30022e+01 -8.92277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35917e+04 -1.50373e+04 -1.22740e+05 3.08767e+04 -9.18632e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 -7.35236e+01 1.95541e-04 DD step 91599999 load imb.: force 21.7% Step Time Lambda 91600000 1832000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04945e+03 1.17072e+04 1.04587e+01 5.87202e+01 -8.90425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43710e+04 -1.49874e+04 -1.23575e+05 3.08853e+04 -9.26898e+04 Temperature Pressure (bar) Constr. rmsd 3.02494e+02 -1.10394e+02 2.01076e-04 DD step 91604999 load imb.: force 23.9% Step Time Lambda 91605000 1832100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85393e+03 1.19495e+04 1.73157e+01 5.97023e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41214e+04 -1.50661e+04 -1.23411e+05 3.02687e+04 -9.31426e+04 Temperature Pressure (bar) Constr. rmsd 2.96455e+02 1.31901e+01 1.82542e-04 DD step 91609999 load imb.: force 23.0% Step Time Lambda 91610000 1832200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00968e+03 1.18195e+04 1.71389e+01 3.72265e+01 -8.95037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33634e+04 -1.47494e+04 -1.22733e+05 3.08644e+04 -9.18686e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 8.59815e+01 2.04462e-04 DD step 91614999 load imb.: force 21.1% Step Time Lambda 91615000 1832300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89529e+03 1.18433e+04 8.32566e+00 4.75699e+01 -8.90186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40542e+04 -1.49827e+04 -1.23261e+05 3.03507e+04 -9.29102e+04 Temperature Pressure (bar) Constr. rmsd 2.97258e+02 -4.34056e+00 1.99680e-04 DD step 91619999 load imb.: force 21.3% Step Time Lambda 91620000 1832400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93433e+03 1.19214e+04 1.88435e+01 7.32993e+01 -8.90617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39229e+04 -1.49185e+04 -1.22955e+05 3.04589e+04 -9.24962e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 -7.79886e+01 1.99896e-04 DD step 91624999 load imb.: force 23.9% Step Time Lambda 91625000 1832500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04222e+03 1.19697e+04 1.56889e+01 4.68157e+01 -8.89522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37551e+04 -1.50934e+04 -1.22726e+05 3.02967e+04 -9.24296e+04 Temperature Pressure (bar) Constr. rmsd 2.96729e+02 2.56912e+00 1.96100e-04 DD step 91629999 load imb.: force 18.9% Step Time Lambda 91630000 1832600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06127e+03 1.17095e+04 4.05088e+01 4.92712e+01 -8.90978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42499e+04 -1.48386e+04 -1.23326e+05 3.03804e+04 -9.29454e+04 Temperature Pressure (bar) Constr. rmsd 2.97549e+02 1.16967e+01 1.97685e-04 DD step 91634999 load imb.: force 21.2% Step Time Lambda 91635000 1832700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13761e+03 1.21358e+04 1.69355e+01 5.48650e+01 -8.90766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48875e+04 -1.52102e+04 -1.23829e+05 3.05000e+04 -9.33291e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 6.10002e+01 1.95206e-04 DD step 91639999 load imb.: force 23.2% Step Time Lambda 91640000 1832800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96789e+03 1.17806e+04 1.65874e+01 5.71537e+01 -8.96408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34883e+04 -1.50024e+04 -1.23309e+05 3.05629e+04 -9.27463e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 2.83831e+00 1.93831e-04 DD step 91644999 load imb.: force 21.5% Step Time Lambda 91645000 1832900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03474e+03 1.17238e+04 2.82923e+01 5.01417e+01 -8.94196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32220e+04 -1.49098e+04 -1.22714e+05 3.08958e+04 -9.18187e+04 Temperature Pressure (bar) Constr. rmsd 3.02597e+02 -4.45112e+01 2.08445e-04 DD step 91649999 load imb.: force 23.7% Step Time Lambda 91650000 1833000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23832e+03 1.19172e+04 1.45892e+01 6.26077e+01 -8.92777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.50264e+04 -1.23076e+05 3.07333e+04 -9.23431e+04 Temperature Pressure (bar) Constr. rmsd 3.01005e+02 1.10758e+02 1.97696e-04 DD step 91654999 load imb.: force 21.9% Step Time Lambda 91655000 1833100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22150e+03 1.20413e+04 7.47564e+00 6.55437e+01 -8.97609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39518e+04 -1.50562e+04 -1.23433e+05 3.07675e+04 -9.26656e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 1.68163e+01 1.96862e-04 DD step 91659999 load imb.: force 22.5% Step Time Lambda 91660000 1833200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16738e+03 1.18986e+04 1.35758e+01 6.15796e+01 -8.93617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37025e+04 -1.51297e+04 -1.23053e+05 3.00881e+04 -9.29645e+04 Temperature Pressure (bar) Constr. rmsd 2.94687e+02 -1.19141e+02 1.85737e-04 DD step 91664999 load imb.: force 20.2% Step Time Lambda 91665000 1833300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16780e+03 1.16270e+04 1.88936e+01 4.91302e+01 -8.91166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36293e+04 -1.49085e+04 -1.22791e+05 3.03743e+04 -9.24171e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 4.45695e+01 1.90301e-04 DD step 91669999 load imb.: force 20.0% Step Time Lambda 91670000 1833400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18761e+03 1.19392e+04 2.60478e+01 5.03178e+01 -8.93631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39746e+04 -1.50718e+04 -1.23206e+05 3.06931e+04 -9.25132e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -2.03850e+01 1.99289e-04 DD step 91674999 load imb.: force 21.7% Step Time Lambda 91675000 1833500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93152e+03 1.15561e+04 1.87756e+01 6.01710e+01 -8.91391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34661e+04 -1.48586e+04 -1.22897e+05 3.08402e+04 -9.20571e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 -2.51477e+01 1.89431e-04 DD step 91679999 load imb.: force 20.5% Step Time Lambda 91680000 1833600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12950e+03 1.19853e+04 9.45375e+00 6.51362e+01 -8.93322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38167e+04 -1.50632e+04 -1.23023e+05 3.03778e+04 -9.26448e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 3.15964e+01 2.00311e-04 DD step 91684999 load imb.: force 20.3% Step Time Lambda 91685000 1833700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12676e+03 1.19662e+04 2.62167e+01 6.71312e+01 -8.95764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42426e+04 -1.50162e+04 -1.23649e+05 3.03954e+04 -9.32535e+04 Temperature Pressure (bar) Constr. rmsd 2.97696e+02 1.15373e+00 1.92452e-04 DD step 91689999 load imb.: force 22.3% Step Time Lambda 91690000 1833800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05255e+03 1.18727e+04 1.33086e+01 5.75557e+01 -8.90240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36224e+04 -1.49905e+04 -1.22641e+05 3.09526e+04 -9.16883e+04 Temperature Pressure (bar) Constr. rmsd 3.03153e+02 -5.09296e+01 2.01610e-04 DD step 91694999 load imb.: force 21.5% Step Time Lambda 91695000 1833900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84607e+03 1.19129e+04 2.75469e+01 5.20649e+01 -8.94451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36650e+04 -1.50142e+04 -1.23286e+05 3.03763e+04 -9.29094e+04 Temperature Pressure (bar) Constr. rmsd 2.97508e+02 4.32456e+01 1.91481e-04 DD step 91699999 load imb.: force 22.9% Step Time Lambda 91700000 1834000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00846e+03 1.20100e+04 1.82492e+01 6.75854e+01 -8.91984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37221e+04 -1.50582e+04 -1.22874e+05 3.10271e+04 -9.18473e+04 Temperature Pressure (bar) Constr. rmsd 3.03883e+02 7.12422e+00 1.99792e-04 DD step 91704999 load imb.: force 21.0% Step Time Lambda 91705000 1834100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96914e+03 1.19095e+04 1.20388e+01 7.31791e+01 -8.92899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45928e+04 -1.51191e+04 -1.24038e+05 3.08650e+04 -9.31730e+04 Temperature Pressure (bar) Constr. rmsd 3.02295e+02 2.43141e+01 2.00768e-04 DD step 91709999 load imb.: force 20.1% Step Time Lambda 91710000 1834200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10650e+03 1.19706e+04 1.33513e+01 6.80077e+01 -8.96501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45041e+04 -1.49430e+04 -1.23939e+05 3.02107e+04 -9.37279e+04 Temperature Pressure (bar) Constr. rmsd 2.95887e+02 4.41546e+01 1.98726e-04 DD step 91714999 load imb.: force 22.0% Step Time Lambda 91715000 1834300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82156e+03 1.20765e+04 9.33538e+00 5.11439e+01 -8.93960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42172e+04 -1.48886e+04 -1.23543e+05 3.07557e+04 -9.27875e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 6.12530e+01 1.98384e-04 DD step 91719999 load imb.: force 21.4% Step Time Lambda 91720000 1834400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93195e+03 1.18055e+04 8.54121e+00 4.75085e+01 -8.88999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.49495e+04 -1.23114e+05 3.06932e+04 -9.24211e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -2.11412e+00 1.93477e-04 DD step 91724999 load imb.: force 20.4% Step Time Lambda 91725000 1834500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02455e+03 1.18042e+04 3.16320e+01 5.31514e+01 -8.91833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40364e+04 -1.50084e+04 -1.23315e+05 3.06626e+04 -9.26520e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 4.09838e+01 2.00520e-04 DD step 91729999 load imb.: force 22.0% Step Time Lambda 91730000 1834600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01989e+03 1.18079e+04 1.26134e+01 7.66475e+01 -8.92926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41928e+04 -1.50026e+04 -1.23571e+05 3.04569e+04 -9.31140e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 4.44216e+01 1.94502e-04 DD step 91734999 load imb.: force 22.1% Step Time Lambda 91735000 1834700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88008e+03 1.19869e+04 1.38369e+01 5.82893e+01 -8.90448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48618e+04 -1.50941e+04 -1.24062e+05 3.04764e+04 -9.35852e+04 Temperature Pressure (bar) Constr. rmsd 2.98489e+02 -5.22106e+00 1.97996e-04 DD step 91739999 load imb.: force 20.2% Step Time Lambda 91740000 1834800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13471e+03 1.19472e+04 1.30085e+01 8.44871e+01 -8.97144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44200e+04 -1.50039e+04 -1.23959e+05 3.07093e+04 -9.32496e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 1.20348e+01 1.97836e-04 DD step 91744999 load imb.: force 20.2% Step Time Lambda 91745000 1834900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16613e+03 1.18606e+04 2.16464e+01 6.77133e+01 -8.97771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38642e+04 -1.50899e+04 -1.23615e+05 3.06293e+04 -9.29858e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 5.55750e+01 1.88822e-04 DD step 91749999 load imb.: force 27.5% Step Time Lambda 91750000 1835000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94826e+03 1.20807e+04 1.33666e+01 5.39919e+01 -8.95856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41796e+04 -1.50551e+04 -1.23724e+05 3.04268e+04 -9.32972e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 7.48266e+01 1.91696e-04 DD step 91754999 load imb.: force 20.6% Step Time Lambda 91755000 1835100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01779e+03 1.18776e+04 1.90831e+01 3.99623e+01 -8.94215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37257e+04 -1.49869e+04 -1.23180e+05 3.02996e+04 -9.28800e+04 Temperature Pressure (bar) Constr. rmsd 2.96757e+02 -3.93296e+01 1.92551e-04 DD step 91759999 load imb.: force 27.7% Step Time Lambda 91760000 1835200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90786e+03 1.19578e+04 1.19211e+01 4.68070e+01 -8.92428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39979e+04 -1.50380e+04 -1.23354e+05 3.02976e+04 -9.30566e+04 Temperature Pressure (bar) Constr. rmsd 2.96738e+02 1.27547e+02 1.94862e-04 DD step 91764999 load imb.: force 20.6% Step Time Lambda 91765000 1835300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99514e+03 1.19644e+04 1.80775e+01 4.66700e+01 -8.95816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33151e+04 -1.50050e+04 -1.22877e+05 3.06239e+04 -9.22535e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 1.46328e+00 2.04992e-04 DD step 91769999 load imb.: force 21.3% Step Time Lambda 91770000 1835400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94912e+03 1.16383e+04 1.83141e+01 7.63596e+01 -8.96733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35861e+04 -1.48739e+04 -1.23451e+05 3.07180e+04 -9.27332e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 3.30780e+01 1.98168e-04 DD step 91774999 load imb.: force 18.0% Step Time Lambda 91775000 1835500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06007e+03 1.20235e+04 8.47132e+00 4.38576e+01 -8.89953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38277e+04 -1.49200e+04 -1.22607e+05 3.06300e+04 -9.19771e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 3.91977e+01 1.95968e-04 DD step 91779999 load imb.: force 20.9% Step Time Lambda 91780000 1835600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05875e+03 1.18486e+04 1.90406e+01 4.72888e+01 -8.86150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39969e+04 -1.51194e+04 -1.22758e+05 3.10518e+04 -9.17059e+04 Temperature Pressure (bar) Constr. rmsd 3.04125e+02 7.27480e+01 2.08496e-04 DD step 91784999 load imb.: force 22.3% Step Time Lambda 91785000 1835700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07021e+03 1.16717e+04 2.48370e+01 5.37332e+01 -8.95365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41834e+04 -1.50047e+04 -1.23904e+05 3.09742e+04 -9.29300e+04 Temperature Pressure (bar) Constr. rmsd 3.03364e+02 4.57169e+01 1.91036e-04 DD step 91789999 load imb.: force 20.3% Step Time Lambda 91790000 1835800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19958e+03 1.19085e+04 1.52053e+01 5.81328e+01 -9.00942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36510e+04 -1.50791e+04 -1.23643e+05 3.05730e+04 -9.30699e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 1.21080e+01 1.92180e-04 DD step 91794999 load imb.: force 20.2% Step Time Lambda 91795000 1835900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98844e+03 1.17840e+04 1.61774e+01 5.67133e+01 -8.93044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39764e+04 -1.50869e+04 -1.23522e+05 3.06469e+04 -9.28755e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 2.26050e+01 1.98493e-04 DD step 91799999 load imb.: force 21.6% Step Time Lambda 91800000 1836000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15829e+03 1.18460e+04 1.23474e+01 5.02548e+01 -8.92481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44350e+04 -1.50373e+04 -1.23653e+05 3.06828e+04 -9.29706e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 -5.29497e+01 1.91540e-04 DD step 91804999 load imb.: force 22.8% Step Time Lambda 91805000 1836100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06322e+03 1.19966e+04 1.38981e+01 8.89161e+01 -8.92817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41282e+04 -1.51968e+04 -1.23444e+05 3.07563e+04 -9.26878e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 1.53904e+02 2.02173e-04 DD step 91809999 load imb.: force 21.0% Step Time Lambda 91810000 1836200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04345e+03 1.18688e+04 1.77227e+01 7.60258e+01 -8.98070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36760e+04 -1.50328e+04 -1.23510e+05 3.07555e+04 -9.27542e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 -3.19061e+01 1.83162e-04 DD step 91814999 load imb.: force 22.0% Step Time Lambda 91815000 1836300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05327e+03 1.17999e+04 1.16869e+01 6.41169e+01 -8.96596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41713e+04 -1.50842e+04 -1.23986e+05 3.09759e+04 -9.30101e+04 Temperature Pressure (bar) Constr. rmsd 3.03382e+02 7.30187e+01 2.03372e-04 DD step 91819999 load imb.: force 23.3% Step Time Lambda 91820000 1836400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21234e+03 1.17476e+04 1.68955e+01 7.49095e+01 -8.94497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39942e+04 -1.49016e+04 -1.23294e+05 3.10564e+04 -9.22373e+04 Temperature Pressure (bar) Constr. rmsd 3.04170e+02 1.07772e+02 2.07118e-04 DD step 91824999 load imb.: force 22.5% Step Time Lambda 91825000 1836500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07022e+03 1.18547e+04 2.21044e+01 5.46146e+01 -8.99434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41359e+04 -1.50243e+04 -1.24102e+05 3.10475e+04 -9.30545e+04 Temperature Pressure (bar) Constr. rmsd 3.04083e+02 3.42773e+01 1.99205e-04 DD step 91829999 load imb.: force 22.0% Step Time Lambda 91830000 1836600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92677e+03 1.16382e+04 1.84190e+01 5.42702e+01 -8.94132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31325e+04 -1.49475e+04 -1.22855e+05 3.04364e+04 -9.24191e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 -1.12547e+02 1.86185e-04 DD step 91834999 load imb.: force 22.3% Step Time Lambda 91835000 1836700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06651e+03 1.20628e+04 8.44736e+00 5.77090e+01 -8.89812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48085e+04 -1.51901e+04 -1.23784e+05 3.04031e+04 -9.33813e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 6.49388e+00 1.89534e-04 DD step 91839999 load imb.: force 23.8% Step Time Lambda 91840000 1836800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00262e+03 1.18676e+04 1.57915e+01 6.09458e+01 -8.92203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41949e+04 -1.50187e+04 -1.23487e+05 3.08683e+04 -9.26187e+04 Temperature Pressure (bar) Constr. rmsd 3.02328e+02 -5.72993e+01 2.04712e-04 DD step 91844999 load imb.: force 21.3% Step Time Lambda 91845000 1836900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97531e+03 1.18853e+04 1.35145e+01 6.26449e+01 -8.95326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.50247e+04 -1.23712e+05 3.05418e+04 -9.31705e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 4.70551e+01 2.01436e-04 DD step 91849999 load imb.: force 22.7% Step Time Lambda 91850000 1837000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86668e+03 1.18327e+04 1.93820e+01 7.17418e+01 -8.91602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34388e+04 -1.47856e+04 -1.22594e+05 3.05453e+04 -9.20488e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -3.45293e+01 1.90944e-04 DD step 91854999 load imb.: force 20.8% Step Time Lambda 91855000 1837100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99068e+03 1.19513e+04 2.15438e+01 5.90227e+01 -8.94971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41571e+04 -1.50324e+04 -1.23664e+05 3.05720e+04 -9.30921e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 9.48529e+01 1.99430e-04 DD step 91859999 load imb.: force 20.0% Step Time Lambda 91860000 1837200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02866e+03 1.17978e+04 7.69942e+00 7.01226e+01 -8.93853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42650e+04 -1.49524e+04 -1.23698e+05 3.04863e+04 -9.32121e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 -1.38354e+01 1.99922e-04 Writing checkpoint, step 91860450 at Fri Apr 3 16:23:43 2015 DD step 91864999 load imb.: force 21.7% Step Time Lambda 91865000 1837300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18454e+03 1.20919e+04 1.01872e+01 7.13466e+01 -8.90724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.51980e+04 -1.23199e+05 3.07403e+04 -9.24587e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 -1.40582e+01 1.99296e-04 DD step 91869999 load imb.: force 25.5% Step Time Lambda 91870000 1837400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07848e+03 1.18425e+04 8.27024e+00 5.84775e+01 -8.90044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39498e+04 -1.49310e+04 -1.22897e+05 3.03448e+04 -9.25527e+04 Temperature Pressure (bar) Constr. rmsd 2.97200e+02 -5.16386e+00 1.95091e-04 DD step 91874999 load imb.: force 19.9% Step Time Lambda 91875000 1837500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07713e+03 1.19734e+04 7.91532e+00 4.72190e+01 -8.93030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44426e+04 -1.50782e+04 -1.23718e+05 3.05636e+04 -9.31544e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 9.04079e+01 1.98966e-04 DD step 91879999 load imb.: force 21.4% Step Time Lambda 91880000 1837600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94059e+03 1.19298e+04 1.10538e+01 4.83710e+01 -8.93954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41520e+04 -1.50056e+04 -1.23623e+05 3.06546e+04 -9.29686e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 -5.86265e+01 1.94708e-04 DD step 91884999 load imb.: force 19.8% Step Time Lambda 91885000 1837700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07691e+03 1.16731e+04 1.41157e+01 5.00138e+01 -8.90195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36474e+04 -1.48473e+04 -1.22700e+05 3.10147e+04 -9.16854e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 6.07162e+01 1.96820e-04 DD step 91889999 load imb.: force 20.8% Step Time Lambda 91890000 1837800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18207e+03 1.17895e+04 1.43225e+01 6.19218e+01 -8.89244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39950e+04 -1.50232e+04 -1.22895e+05 2.99546e+04 -9.29402e+04 Temperature Pressure (bar) Constr. rmsd 2.93379e+02 9.87504e+01 1.92219e-04 DD step 91894999 load imb.: force 19.7% Step Time Lambda 91895000 1837900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19052e+03 1.18985e+04 1.17787e+01 3.97822e+01 -8.91082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42412e+04 -1.51444e+04 -1.23353e+05 3.08410e+04 -9.25122e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 -4.63131e+01 1.95388e-04 DD step 91899999 load imb.: force 20.2% Step Time Lambda 91900000 1838000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04423e+03 1.18455e+04 1.88186e+01 8.12073e+01 -8.90982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46101e+04 -1.50988e+04 -1.23817e+05 3.04879e+04 -9.33294e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 1.07027e+02 1.92249e-04 DD step 91904999 load imb.: force 20.7% Step Time Lambda 91905000 1838100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81152e+03 1.19555e+04 2.94869e+01 7.48439e+01 -8.88231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42413e+04 -1.51149e+04 -1.23308e+05 3.07944e+04 -9.25136e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 3.79429e+01 2.01952e-04 DD step 91909999 load imb.: force 23.2% Step Time Lambda 91910000 1838200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16106e+03 1.17663e+04 1.46872e+01 7.99700e+01 -8.89482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44770e+04 -1.50315e+04 -1.23435e+05 3.07030e+04 -9.27316e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 2.55799e+01 2.02929e-04 DD step 91914999 load imb.: force 20.3% Step Time Lambda 91915000 1838300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06109e+03 1.17790e+04 2.44761e+01 6.29027e+01 -8.93142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37432e+04 -1.50066e+04 -1.23137e+05 3.04702e+04 -9.26664e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 5.85746e+01 1.88557e-04 DD step 91919999 load imb.: force 22.2% Step Time Lambda 91920000 1838400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90965e+03 1.18457e+04 1.54607e+01 4.76840e+01 -8.88806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39820e+04 -1.50305e+04 -1.23075e+05 3.08046e+04 -9.22699e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 8.16142e+00 1.95101e-04 DD step 91924999 load imb.: force 21.6% Step Time Lambda 91925000 1838500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81377e+03 1.19857e+04 1.16071e+01 6.32810e+01 -8.94670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38106e+04 -1.49782e+04 -1.23382e+05 3.05996e+04 -9.27819e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -2.35436e+01 2.01442e-04 DD step 91929999 load imb.: force 22.5% Step Time Lambda 91930000 1838600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97356e+03 1.19444e+04 1.37970e+01 5.48478e+01 -8.96286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37811e+04 -1.49509e+04 -1.23374e+05 3.08299e+04 -9.25441e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 8.34723e+01 1.95243e-04 DD step 91934999 load imb.: force 21.4% Step Time Lambda 91935000 1838700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82887e+03 1.18019e+04 1.71542e+01 7.13998e+01 -8.95845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36640e+04 -1.50006e+04 -1.23530e+05 3.08801e+04 -9.26496e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 -7.51240e+01 1.87050e-04 DD step 91939999 load imb.: force 19.6% Step Time Lambda 91940000 1838800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18358e+03 1.22261e+04 1.90480e+01 6.83579e+01 -8.95111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48178e+04 -1.52122e+04 -1.24044e+05 3.05450e+04 -9.34991e+04 Temperature Pressure (bar) Constr. rmsd 2.99161e+02 4.10759e+01 1.92693e-04 DD step 91944999 load imb.: force 22.2% Step Time Lambda 91945000 1838900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07972e+03 1.19199e+04 1.25788e+01 6.39773e+01 -8.99653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.51190e+04 -1.24546e+05 3.08051e+04 -9.37413e+04 Temperature Pressure (bar) Constr. rmsd 3.01708e+02 -5.26811e+01 2.08496e-04 DD step 91949999 load imb.: force 22.1% Step Time Lambda 91950000 1839000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03549e+03 1.18164e+04 1.69322e+01 5.68037e+01 -8.91592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39384e+04 -1.50021e+04 -1.23174e+05 3.03710e+04 -9.28030e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 1.13439e+02 1.90188e-04 DD step 91954999 load imb.: force 26.0% Step Time Lambda 91955000 1839100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01900e+03 1.18709e+04 1.48472e+01 6.33200e+01 -8.89397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44224e+04 -1.50514e+04 -1.23445e+05 3.05196e+04 -9.29258e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 -5.96794e+01 1.81607e-04 DD step 91959999 load imb.: force 21.3% Step Time Lambda 91960000 1839200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14680e+03 1.19583e+04 1.94831e+01 5.39277e+01 -8.89466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39421e+04 -1.49554e+04 -1.22666e+05 3.03096e+04 -9.23560e+04 Temperature Pressure (bar) Constr. rmsd 2.96855e+02 1.29353e+01 1.99927e-04 DD step 91964999 load imb.: force 23.0% Step Time Lambda 91965000 1839300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14425e+03 1.18874e+04 1.21499e+01 7.25282e+01 -8.97123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44557e+04 -1.49795e+04 -1.24031e+05 3.08297e+04 -9.32014e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -1.91695e+01 1.95294e-04 DD step 91969999 load imb.: force 20.3% Step Time Lambda 91970000 1839400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13034e+03 1.19832e+04 1.80929e+01 4.35330e+01 -8.95899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39398e+04 -1.51237e+04 -1.23478e+05 3.01943e+04 -9.32839e+04 Temperature Pressure (bar) Constr. rmsd 2.95726e+02 -4.02944e+01 1.93769e-04 DD step 91974999 load imb.: force 22.1% Step Time Lambda 91975000 1839500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09425e+03 1.19400e+04 2.11329e+01 6.03465e+01 -8.96294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37751e+04 -1.50329e+04 -1.23322e+05 3.04409e+04 -9.28808e+04 Temperature Pressure (bar) Constr. rmsd 2.98141e+02 -4.49780e+01 1.92145e-04 DD step 91979999 load imb.: force 23.7% Step Time Lambda 91980000 1839600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06127e+03 1.20120e+04 1.56125e+01 5.00883e+01 -8.94160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44026e+04 -1.49718e+04 -1.23651e+05 3.02591e+04 -9.33922e+04 Temperature Pressure (bar) Constr. rmsd 2.96361e+02 2.05776e+01 1.97780e-04 DD step 91984999 load imb.: force 19.0% Step Time Lambda 91985000 1839700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01793e+03 1.19106e+04 1.20750e+01 4.79564e+01 -8.92302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38336e+04 -1.50908e+04 -1.23166e+05 3.04729e+04 -9.26931e+04 Temperature Pressure (bar) Constr. rmsd 2.98455e+02 1.39928e+01 1.91322e-04 DD step 91989999 load imb.: force 20.4% Step Time Lambda 91990000 1839800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26578e+03 1.19615e+04 1.11805e+01 6.38340e+01 -8.92269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43626e+04 -1.50708e+04 -1.23358e+05 3.00191e+04 -9.33390e+04 Temperature Pressure (bar) Constr. rmsd 2.94010e+02 2.19040e+01 1.90443e-04 DD step 91994999 load imb.: force 22.6% Step Time Lambda 91995000 1839900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02622e+03 1.18727e+04 2.55769e+01 4.89149e+01 -8.93616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39283e+04 -1.49791e+04 -1.23296e+05 3.07412e+04 -9.25543e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 -3.17548e+01 1.99098e-04 DD step 91999999 load imb.: force 22.6% Step Time Lambda 92000000 1840000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94851e+03 1.19664e+04 9.94836e+00 5.04135e+01 -8.87291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46636e+04 -1.50842e+04 -1.23502e+05 3.07534e+04 -9.27482e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 1.20081e+01 2.08070e-04 DD step 92004999 load imb.: force 25.4% Step Time Lambda 92005000 1840100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09803e+03 1.18501e+04 1.46657e+01 7.95481e+01 -8.94846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36947e+04 -1.51359e+04 -1.23273e+05 3.08952e+04 -9.23777e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 -6.41908e+01 1.97964e-04 DD step 92009999 load imb.: force 21.9% Step Time Lambda 92010000 1840200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23475e+03 1.19537e+04 1.64282e+01 6.26551e+01 -8.92429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43174e+04 -1.50498e+04 -1.23343e+05 3.05756e+04 -9.27669e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -2.22687e+00 1.92747e-04 DD step 92014999 load imb.: force 21.9% Step Time Lambda 92015000 1840300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95833e+03 1.19899e+04 1.83393e+01 4.69680e+01 -8.94782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36398e+04 -1.48499e+04 -1.22954e+05 3.03515e+04 -9.26030e+04 Temperature Pressure (bar) Constr. rmsd 2.97266e+02 -7.03621e+01 1.96669e-04 DD step 92019999 load imb.: force 22.5% Step Time Lambda 92020000 1840400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05357e+03 1.16909e+04 8.61472e+00 5.84674e+01 -8.97992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34587e+04 -1.49452e+04 -1.23392e+05 3.06124e+04 -9.27792e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 -6.85279e+01 2.19752e-04 DD step 92024999 load imb.: force 21.8% Step Time Lambda 92025000 1840500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18704e+03 1.17138e+04 1.29098e+01 4.96333e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36379e+04 -1.50302e+04 -1.23065e+05 3.05138e+04 -9.25508e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 -8.39125e+01 1.94962e-04 DD step 92029999 load imb.: force 20.4% Step Time Lambda 92030000 1840600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05268e+03 1.19181e+04 2.32955e+01 8.77052e+01 -8.94753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45146e+04 -1.50768e+04 -1.23985e+05 3.11264e+04 -9.28585e+04 Temperature Pressure (bar) Constr. rmsd 3.04855e+02 9.43463e+00 2.07635e-04 DD step 92034999 load imb.: force 19.5% Step Time Lambda 92035000 1840700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09139e+03 1.18239e+04 1.71335e+01 7.45223e+01 -8.93009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37329e+04 -1.49800e+04 -1.23007e+05 2.98944e+04 -9.31125e+04 Temperature Pressure (bar) Constr. rmsd 2.92789e+02 1.02128e+02 1.94355e-04 DD step 92039999 load imb.: force 19.4% Step Time Lambda 92040000 1840800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12684e+03 1.19375e+04 1.39524e+01 5.44783e+01 -8.90837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40990e+04 -1.50630e+04 -1.23113e+05 3.05553e+04 -9.25576e+04 Temperature Pressure (bar) Constr. rmsd 2.99262e+02 1.00355e+01 1.91463e-04 DD step 92044999 load imb.: force 21.0% Step Time Lambda 92045000 1840900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91959e+03 1.17928e+04 1.03978e+01 7.47236e+01 -8.92765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35019e+04 -1.48325e+04 -1.22813e+05 3.10120e+04 -9.18014e+04 Temperature Pressure (bar) Constr. rmsd 3.03735e+02 2.11096e+01 1.99181e-04 DD step 92049999 load imb.: force 19.6% Step Time Lambda 92050000 1841000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14063e+03 1.17618e+04 1.41730e+01 7.45272e+01 -8.93321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40528e+04 -1.51354e+04 -1.23529e+05 3.11552e+04 -9.23740e+04 Temperature Pressure (bar) Constr. rmsd 3.05138e+02 -1.05421e+02 1.97665e-04 DD step 92054999 load imb.: force 21.3% Step Time Lambda 92055000 1841100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00207e+03 1.20241e+04 5.85684e+00 4.70320e+01 -8.90888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43317e+04 -1.50595e+04 -1.23401e+05 3.05618e+04 -9.28393e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 1.31930e+01 1.99684e-04 DD step 92059999 load imb.: force 22.2% Step Time Lambda 92060000 1841200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83189e+03 1.19656e+04 1.87431e+01 5.27369e+01 -8.88563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38825e+04 -1.50616e+04 -1.22931e+05 3.04630e+04 -9.24684e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 -7.00717e+01 1.87991e-04 DD step 92064999 load imb.: force 23.3% Step Time Lambda 92065000 1841300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05405e+03 1.20864e+04 1.58562e+01 6.51237e+01 -8.87498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38311e+04 -1.50802e+04 -1.22440e+05 3.03748e+04 -9.20648e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 -4.15107e+01 1.95563e-04 DD step 92069999 load imb.: force 21.9% Step Time Lambda 92070000 1841400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01345e+03 1.21058e+04 2.43395e+01 8.67120e+01 -8.90988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45030e+04 -1.51739e+04 -1.23545e+05 3.03986e+04 -9.31468e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 -6.44570e+00 1.92297e-04 DD step 92074999 load imb.: force 21.2% Step Time Lambda 92075000 1841500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15770e+03 1.19815e+04 1.62787e+01 7.08076e+01 -8.92282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38135e+04 -1.50768e+04 -1.22892e+05 3.04814e+04 -9.24109e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 3.65431e+01 2.00580e-04 DD step 92079999 load imb.: force 22.6% Step Time Lambda 92080000 1841600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95012e+03 1.19041e+04 1.64123e+01 5.84278e+01 -8.92981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43774e+04 -1.50598e+04 -1.23806e+05 3.05974e+04 -9.32090e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 -1.82592e+01 1.93683e-04 DD step 92084999 load imb.: force 21.2% Step Time Lambda 92085000 1841700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07356e+03 1.18958e+04 2.04394e+01 5.28448e+01 -8.91940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38159e+04 -1.50262e+04 -1.22994e+05 3.07828e+04 -9.22107e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -9.55295e+01 2.09651e-04 DD step 92089999 load imb.: force 21.1% Step Time Lambda 92090000 1841800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29694e+03 1.20224e+04 1.35014e+01 5.72973e+01 -8.89900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36223e+04 -1.51620e+04 -1.22384e+05 3.00880e+04 -9.22962e+04 Temperature Pressure (bar) Constr. rmsd 2.94685e+02 -5.08289e+01 1.82203e-04 DD step 92094999 load imb.: force 22.2% Step Time Lambda 92095000 1841900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99831e+03 1.18576e+04 1.21686e+01 5.87823e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33458e+04 -1.49849e+04 -1.22732e+05 3.01772e+04 -9.25544e+04 Temperature Pressure (bar) Constr. rmsd 2.95559e+02 -7.21579e+01 1.89187e-04 DD step 92099999 load imb.: force 25.6% Step Time Lambda 92100000 1842000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93295e+03 1.21335e+04 1.89513e+01 7.02339e+01 -8.89226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45028e+04 -1.50079e+04 -1.23278e+05 3.10098e+04 -9.22680e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 7.10904e+01 2.09424e-04 DD step 92104999 load imb.: force 21.7% Step Time Lambda 92105000 1842100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02854e+03 1.18294e+04 2.00274e+01 5.13219e+01 -8.90671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.49484e+04 -1.22825e+05 3.11136e+04 -9.17116e+04 Temperature Pressure (bar) Constr. rmsd 3.04730e+02 -1.14518e+02 1.92521e-04 DD step 92109999 load imb.: force 24.5% Step Time Lambda 92110000 1842200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11309e+03 1.16668e+04 1.71170e+01 5.32198e+01 -8.91799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34652e+04 -1.49982e+04 -1.22793e+05 3.08145e+04 -9.19786e+04 Temperature Pressure (bar) Constr. rmsd 3.01800e+02 -8.01564e+01 2.02321e-04 DD step 92114999 load imb.: force 21.8% Step Time Lambda 92115000 1842300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97216e+03 1.21369e+04 1.43211e+01 7.54605e+01 -8.94990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42902e+04 -1.50601e+04 -1.23651e+05 3.09878e+04 -9.26628e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 1.01624e+01 1.97577e-04 DD step 92119999 load imb.: force 24.4% Step Time Lambda 92120000 1842400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16126e+03 1.19050e+04 1.50865e+01 5.02330e+01 -8.93824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35235e+04 -1.50804e+04 -1.22855e+05 3.06872e+04 -9.21675e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 1.21374e+01 2.03873e-04 DD step 92124999 load imb.: force 20.7% Step Time Lambda 92125000 1842500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88708e+03 1.18522e+04 1.82427e+01 4.51775e+01 -8.94465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42360e+04 -1.49831e+04 -1.23863e+05 3.11281e+04 -9.27348e+04 Temperature Pressure (bar) Constr. rmsd 3.04872e+02 -6.93711e+00 1.98947e-04 DD step 92129999 load imb.: force 20.5% Step Time Lambda 92130000 1842600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07183e+03 1.19357e+04 2.19133e+01 5.44514e+01 -8.94266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38888e+04 -1.49242e+04 -1.23156e+05 3.09990e+04 -9.21567e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 -1.21804e+02 1.92662e-04 DD step 92134999 load imb.: force 23.2% Step Time Lambda 92135000 1842700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06918e+03 1.19650e+04 1.53093e+01 9.56817e+01 -8.89153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40111e+04 -1.50316e+04 -1.22813e+05 3.02417e+04 -9.25711e+04 Temperature Pressure (bar) Constr. rmsd 2.96190e+02 -2.50550e+01 1.95554e-04 DD step 92139999 load imb.: force 22.5% Step Time Lambda 92140000 1842800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87592e+03 1.19573e+04 2.26395e+01 5.84263e+01 -8.85882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47325e+04 -1.50683e+04 -1.23475e+05 3.08392e+04 -9.26356e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 2.73418e+01 2.03192e-04 DD step 92144999 load imb.: force 22.6% Step Time Lambda 92145000 1842900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99972e+03 1.18549e+04 1.96328e+01 7.12510e+01 -8.93166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44143e+04 -1.50087e+04 -1.23794e+05 3.11199e+04 -9.26742e+04 Temperature Pressure (bar) Constr. rmsd 3.04792e+02 7.16187e+01 2.06954e-04 DD step 92149999 load imb.: force 21.8% Step Time Lambda 92150000 1843000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86906e+03 1.20149e+04 1.81565e+01 7.15783e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41231e+04 -1.49590e+04 -1.23207e+05 3.09068e+04 -9.23005e+04 Temperature Pressure (bar) Constr. rmsd 3.02704e+02 -7.91702e+01 1.90782e-04 DD step 92154999 load imb.: force 21.2% Step Time Lambda 92155000 1843100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07230e+03 1.18449e+04 2.63777e+01 8.87627e+01 -8.95006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38742e+04 -1.50059e+04 -1.23348e+05 3.05062e+04 -9.28422e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 -6.51514e+01 1.93218e-04 DD step 92159999 load imb.: force 22.6% Step Time Lambda 92160000 1843200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08052e+03 1.18421e+04 1.68812e+01 5.36250e+01 -8.95213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39561e+04 -1.49681e+04 -1.23452e+05 3.03223e+04 -9.31300e+04 Temperature Pressure (bar) Constr. rmsd 2.96980e+02 9.04066e+01 2.02965e-04 DD step 92164999 load imb.: force 24.1% Step Time Lambda 92165000 1843300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01114e+03 1.18464e+04 2.81419e+01 6.79375e+01 -8.92526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42620e+04 -1.50190e+04 -1.23580e+05 3.10094e+04 -9.25705e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 1.09430e+02 1.97718e-04 DD step 92169999 load imb.: force 22.3% Step Time Lambda 92170000 1843400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16196e+03 1.17347e+04 2.26605e+01 5.94174e+01 -8.91168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36593e+04 -1.51458e+04 -1.22943e+05 3.06106e+04 -9.23326e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 2.40155e+01 1.88593e-04 DD step 92174999 load imb.: force 21.3% Step Time Lambda 92175000 1843500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15196e+03 1.19069e+04 1.44731e+01 7.33748e+01 -8.92614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39162e+04 -1.50165e+04 -1.23047e+05 3.07002e+04 -9.23472e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 4.78348e+01 2.01321e-04 DD step 92179999 load imb.: force 22.5% Step Time Lambda 92180000 1843600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09226e+03 1.18419e+04 1.32816e+01 5.73037e+01 -8.91183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35468e+04 -1.50976e+04 -1.22758e+05 3.07416e+04 -9.20163e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 -6.03844e-01 1.85975e-04 DD step 92184999 load imb.: force 22.5% Step Time Lambda 92185000 1843700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01118e+03 1.20751e+04 2.26972e+01 5.11683e+01 -8.87848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41372e+04 -1.50818e+04 -1.22844e+05 3.08948e+04 -9.19489e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 1.04620e+01 2.14451e-04 DD step 92189999 load imb.: force 24.0% Step Time Lambda 92190000 1843800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12611e+03 1.20611e+04 1.58679e+01 5.80909e+01 -8.95623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40571e+04 -1.50664e+04 -1.23425e+05 3.10076e+04 -9.24171e+04 Temperature Pressure (bar) Constr. rmsd 3.03692e+02 8.49241e+01 2.00818e-04 DD step 92194999 load imb.: force 20.7% Step Time Lambda 92195000 1843900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30752e+03 1.18348e+04 1.96230e+01 6.10292e+01 -8.87646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40237e+04 -1.49282e+04 -1.22494e+05 3.00313e+04 -9.24622e+04 Temperature Pressure (bar) Constr. rmsd 2.94130e+02 -5.75127e+01 2.03179e-04 DD step 92199999 load imb.: force 22.2% Step Time Lambda 92200000 1844000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99128e+03 1.19224e+04 2.43123e+01 7.72435e+01 -8.90549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40460e+04 -1.50378e+04 -1.23123e+05 3.07386e+04 -9.23847e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 -3.55220e+01 1.96094e-04 DD step 92204999 load imb.: force 21.3% Step Time Lambda 92205000 1844100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13408e+03 1.19334e+04 1.48798e+01 3.85943e+01 -8.90388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44376e+04 -1.51728e+04 -1.23528e+05 3.02725e+04 -9.32558e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 9.64217e+01 2.02660e-04 DD step 92209999 load imb.: force 21.2% Step Time Lambda 92210000 1844200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92002e+03 1.19992e+04 1.18719e+01 5.91356e+01 -8.93662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38351e+04 -1.50791e+04 -1.23290e+05 3.04455e+04 -9.28447e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 1.69689e+01 1.94753e-04 DD step 92214999 load imb.: force 23.6% Step Time Lambda 92215000 1844300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15385e+03 1.21870e+04 9.55279e+00 5.84530e+01 -8.92991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41102e+04 -1.51546e+04 -1.23155e+05 3.10891e+04 -9.20659e+04 Temperature Pressure (bar) Constr. rmsd 3.04490e+02 -1.40885e+01 2.07335e-04 DD step 92219999 load imb.: force 20.0% Step Time Lambda 92220000 1844400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12241e+03 1.18472e+04 9.70691e+00 5.98411e+01 -8.93824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39800e+04 -1.49082e+04 -1.23231e+05 3.07268e+04 -9.25047e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 8.35123e+01 2.01609e-04 DD step 92224999 load imb.: force 22.1% Step Time Lambda 92225000 1844500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07679e+03 1.18853e+04 1.93975e+01 4.65888e+01 -8.97306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38427e+04 -1.50744e+04 -1.23620e+05 3.09092e+04 -9.27105e+04 Temperature Pressure (bar) Constr. rmsd 3.02728e+02 -1.39216e+01 2.03073e-04 DD step 92229999 load imb.: force 20.9% Step Time Lambda 92230000 1844600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06862e+03 1.19488e+04 1.04720e+01 4.30802e+01 -8.93807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37284e+04 -1.49785e+04 -1.23017e+05 3.08686e+04 -9.21480e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -1.25951e+02 1.99034e-04 DD step 92234999 load imb.: force 21.5% Step Time Lambda 92235000 1844700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15126e+03 1.19251e+04 2.53525e+01 5.79711e+01 -8.94272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38810e+04 -1.51224e+04 -1.23271e+05 3.06726e+04 -9.25983e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 -2.09633e+01 1.93726e-04 DD step 92239999 load imb.: force 21.5% Step Time Lambda 92240000 1844800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04258e+03 1.20190e+04 3.24746e+01 6.12867e+01 -8.90324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47055e+04 -1.51076e+04 -1.23690e+05 3.04956e+04 -9.31945e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 -3.48543e+01 1.97797e-04 DD step 92244999 load imb.: force 20.5% Step Time Lambda 92245000 1844900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06770e+03 1.20656e+04 2.63522e+01 2.89651e+01 -8.93040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45325e+04 -1.50594e+04 -1.23707e+05 3.07538e+04 -9.29535e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 -1.26334e+01 1.91159e-04 DD step 92249999 load imb.: force 22.6% Step Time Lambda 92250000 1845000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90534e+03 1.20339e+04 1.41550e+01 6.28904e+01 -8.94129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41323e+04 -1.49029e+04 -1.23432e+05 3.07017e+04 -9.27302e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 -5.50252e+01 1.90155e-04 DD step 92254999 load imb.: force 26.3% Step Time Lambda 92255000 1845100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98262e+03 1.17248e+04 2.11462e+01 6.86657e+01 -8.94611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37986e+04 -1.49399e+04 -1.23402e+05 3.13806e+04 -9.20218e+04 Temperature Pressure (bar) Constr. rmsd 3.07345e+02 2.50034e+01 1.90449e-04 DD step 92259999 load imb.: force 23.1% Step Time Lambda 92260000 1845200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99637e+03 1.19009e+04 1.61635e+01 6.82384e+01 -8.93004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39039e+04 -1.49500e+04 -1.23173e+05 3.02897e+04 -9.28830e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 6.07700e+01 1.84227e-04 DD step 92264999 load imb.: force 21.4% Step Time Lambda 92265000 1845300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89914e+03 1.19644e+04 2.15962e+01 7.38680e+01 -8.88528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37565e+04 -1.50548e+04 -1.22705e+05 3.08443e+04 -9.18608e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 3.16368e+01 1.87550e-04 DD step 92269999 load imb.: force 21.1% Step Time Lambda 92270000 1845400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92674e+03 1.18943e+04 1.72860e+01 8.10943e+01 -8.95188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40799e+04 -1.50772e+04 -1.23757e+05 3.06933e+04 -9.30632e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 -6.16013e+01 1.92858e-04 DD step 92274999 load imb.: force 21.5% Step Time Lambda 92275000 1845500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14265e+03 1.19910e+04 2.47702e+01 5.53582e+01 -8.90893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39530e+04 -1.50916e+04 -1.22920e+05 3.05347e+04 -9.23855e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 -5.88742e+01 1.98128e-04 DD step 92279999 load imb.: force 23.9% Step Time Lambda 92280000 1845600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11766e+03 1.18116e+04 2.21027e+01 3.95668e+01 -8.96982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36276e+04 -1.50351e+04 -1.23370e+05 3.05870e+04 -9.27830e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -2.66366e+01 1.95919e-04 DD step 92284999 load imb.: force 19.6% Step Time Lambda 92285000 1845700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13878e+03 1.19799e+04 1.61754e+01 5.78397e+01 -8.91493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37948e+04 -1.49807e+04 -1.22732e+05 3.05005e+04 -9.22316e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 -3.57494e+01 1.85402e-04 DD step 92289999 load imb.: force 21.3% Step Time Lambda 92290000 1845800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91656e+03 1.19094e+04 2.42557e+01 4.93270e+01 -8.94387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.50729e+04 -1.23611e+05 3.07635e+04 -9.28473e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 1.37102e+01 1.93850e-04 DD step 92294999 load imb.: force 20.4% Step Time Lambda 92295000 1845900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28843e+03 1.20161e+04 1.65931e+01 8.22823e+01 -8.94507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39044e+04 -1.50843e+04 -1.23036e+05 3.09816e+04 -9.20544e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 7.07760e+01 2.02169e-04 DD step 92299999 load imb.: force 20.9% Step Time Lambda 92300000 1846000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27843e+03 1.18557e+04 1.40298e+01 7.18817e+01 -8.97771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41079e+04 -1.50936e+04 -1.23759e+05 3.06132e+04 -9.31454e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 2.21842e+01 2.03731e-04 DD step 92304999 load imb.: force 22.4% Step Time Lambda 92305000 1846100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20082e+03 1.17291e+04 2.81460e+01 5.76954e+01 -8.89321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44455e+04 -1.50408e+04 -1.23403e+05 3.05425e+04 -9.28600e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 6.40725e+01 1.99673e-04 DD step 92309999 load imb.: force 21.3% Step Time Lambda 92310000 1846200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19856e+03 1.19817e+04 1.77621e+01 4.61059e+01 -8.91786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46141e+04 -1.52269e+04 -1.23775e+05 3.04718e+04 -9.33037e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 1.18080e+02 1.98165e-04 DD step 92314999 load imb.: force 22.2% Step Time Lambda 92315000 1846300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87181e+03 1.18384e+04 2.42898e+01 4.96936e+01 -8.95524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46152e+04 -1.50827e+04 -1.24466e+05 3.05682e+04 -9.38980e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 -6.15774e+01 1.98870e-04 Writing checkpoint, step 92318560 at Fri Apr 3 16:38:43 2015 DD step 92319999 load imb.: force 21.4% Step Time Lambda 92320000 1846400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96995e+03 1.18937e+04 2.82457e+01 4.64112e+01 -8.94807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38862e+04 -1.50656e+04 -1.23494e+05 3.03720e+04 -9.31222e+04 Temperature Pressure (bar) Constr. rmsd 2.97467e+02 7.58235e+01 1.96598e-04 DD step 92324999 load imb.: force 20.7% Step Time Lambda 92325000 1846500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19034e+03 1.18498e+04 2.36690e+01 5.25120e+01 -8.89485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37199e+04 -1.50065e+04 -1.22559e+05 3.03986e+04 -9.21600e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 5.53414e+01 1.98322e-04 DD step 92329999 load imb.: force 23.3% Step Time Lambda 92330000 1846600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12510e+03 1.18935e+04 2.59624e+01 5.22015e+01 -8.94058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34518e+04 -1.50570e+04 -1.22818e+05 3.06475e+04 -9.21703e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -1.33509e+02 1.94153e-04 DD step 92334999 load imb.: force 24.8% Step Time Lambda 92335000 1846700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08761e+03 1.19118e+04 2.72805e+01 4.70471e+01 -8.89342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41266e+04 -1.50612e+04 -1.23048e+05 3.03896e+04 -9.26587e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 1.65958e+01 1.84598e-04 DD step 92339999 load imb.: force 21.1% Step Time Lambda 92340000 1846800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91555e+03 1.20003e+04 2.67891e+01 5.68012e+01 -8.89529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41926e+04 -1.49196e+04 -1.23066e+05 3.08633e+04 -9.22024e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 5.12062e+01 2.00047e-04 DD step 92344999 load imb.: force 20.7% Step Time Lambda 92345000 1846900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12560e+03 1.18722e+04 1.51994e+01 5.16196e+01 -8.93816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37441e+04 -1.51160e+04 -1.23177e+05 3.04387e+04 -9.27383e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 4.63251e+00 1.90416e-04 DD step 92349999 load imb.: force 22.3% Step Time Lambda 92350000 1847000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97844e+03 1.18072e+04 9.68411e+00 7.95396e+01 -8.93571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39631e+04 -1.49666e+04 -1.23412e+05 3.07428e+04 -9.26693e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 -4.61920e+01 2.04174e-04 DD step 92354999 load imb.: force 22.1% Step Time Lambda 92355000 1847100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04915e+03 1.20062e+04 1.60043e+01 7.59083e+01 -8.92946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38886e+04 -1.49699e+04 -1.23006e+05 3.05136e+04 -9.24923e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 -2.78556e+01 1.89781e-04 DD step 92359999 load imb.: force 20.3% Step Time Lambda 92360000 1847200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03711e+03 1.17069e+04 1.76044e+01 5.55371e+01 -8.93968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37234e+04 -1.49036e+04 -1.23207e+05 3.11849e+04 -9.20218e+04 Temperature Pressure (bar) Constr. rmsd 3.05428e+02 4.72509e+01 2.10753e-04 DD step 92364999 load imb.: force 20.2% Step Time Lambda 92365000 1847300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05245e+03 1.18433e+04 1.40283e+01 7.81636e+01 -8.92070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37015e+04 -1.49927e+04 -1.22913e+05 3.06554e+04 -9.22578e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 4.34378e+01 2.01852e-04 DD step 92369999 load imb.: force 23.9% Step Time Lambda 92370000 1847400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10794e+03 1.21033e+04 2.66772e+01 8.27794e+01 -8.91061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43474e+04 -1.51384e+04 -1.23271e+05 3.05018e+04 -9.27694e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 8.39056e+01 2.04640e-04 DD step 92374999 load imb.: force 22.9% Step Time Lambda 92375000 1847500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01957e+03 1.18812e+04 9.45595e+00 9.09362e+01 -8.94220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32357e+04 -1.49571e+04 -1.22614e+05 3.06535e+04 -9.19601e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -2.25184e+01 2.00446e-04 DD step 92379999 load imb.: force 21.2% Step Time Lambda 92380000 1847600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98010e+03 1.20685e+04 2.70535e+01 7.44471e+01 -8.87668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47297e+04 -1.51037e+04 -1.23450e+05 3.06915e+04 -9.27587e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 5.00668e+00 1.96190e-04 DD step 92384999 load imb.: force 20.7% Step Time Lambda 92385000 1847700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98605e+03 1.19629e+04 1.49105e+01 7.15044e+01 -8.90671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40961e+04 -1.49746e+04 -1.23102e+05 3.05199e+04 -9.25825e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 6.33089e+01 1.92681e-04 DD step 92389999 load imb.: force 18.9% Step Time Lambda 92390000 1847800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98684e+03 1.17859e+04 1.57586e+01 5.05595e+01 -8.88103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37355e+04 -1.50506e+04 -1.22757e+05 3.03936e+04 -9.23638e+04 Temperature Pressure (bar) Constr. rmsd 2.97678e+02 -3.00816e+01 2.07471e-04 DD step 92394999 load imb.: force 22.5% Step Time Lambda 92395000 1847900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06184e+03 1.18326e+04 1.72271e+01 3.38023e+01 -8.92574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39228e+04 -1.50316e+04 -1.23266e+05 3.08176e+04 -9.24488e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 -5.11782e+01 1.81380e-04 DD step 92399999 load imb.: force 21.9% Step Time Lambda 92400000 1848000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08021e+03 1.19207e+04 2.08331e+01 6.05439e+01 -8.95300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42979e+04 -1.50662e+04 -1.23812e+05 3.06861e+04 -9.31257e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 -3.59885e+01 2.00446e-04 DD step 92404999 load imb.: force 22.0% Step Time Lambda 92405000 1848100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91162e+03 1.21025e+04 1.68340e+01 5.27456e+01 -8.95170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43957e+04 -1.50715e+04 -1.23901e+05 3.06908e+04 -9.32098e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 1.36979e+02 1.81576e-04 DD step 92409999 load imb.: force 25.3% Step Time Lambda 92410000 1848200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19674e+03 1.20405e+04 9.47765e+00 5.86955e+01 -8.87483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42375e+04 -1.51893e+04 -1.22870e+05 3.04365e+04 -9.24331e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 1.63606e+00 1.91918e-04 DD step 92414999 load imb.: force 23.0% Step Time Lambda 92415000 1848300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94794e+03 1.20290e+04 1.45914e+01 5.82954e+01 -8.91206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42558e+04 -1.51305e+04 -1.23457e+05 3.09077e+04 -9.25494e+04 Temperature Pressure (bar) Constr. rmsd 3.02713e+02 4.61299e+01 2.07861e-04 DD step 92419999 load imb.: force 21.6% Step Time Lambda 92420000 1848400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11534e+03 1.21441e+04 2.07355e+01 4.64529e+01 -8.96222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42950e+04 -1.51143e+04 -1.23705e+05 3.12024e+04 -9.25026e+04 Temperature Pressure (bar) Constr. rmsd 3.05599e+02 6.32182e+01 2.14286e-04 DD step 92424999 load imb.: force 22.1% Step Time Lambda 92425000 1848500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95705e+03 1.17539e+04 1.32163e+01 7.20902e+01 -8.94058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38819e+04 -1.50374e+04 -1.23529e+05 3.09924e+04 -9.25366e+04 Temperature Pressure (bar) Constr. rmsd 3.03543e+02 -4.37354e+01 1.99744e-04 DD step 92429999 load imb.: force 26.4% Step Time Lambda 92430000 1848600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93252e+03 1.16864e+04 2.20327e+01 6.71032e+01 -8.89924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36288e+04 -1.49236e+04 -1.22837e+05 3.07713e+04 -9.20655e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 -4.50516e+01 1.96785e-04 DD step 92434999 load imb.: force 22.9% Step Time Lambda 92435000 1848700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98687e+03 1.20090e+04 2.67971e+01 5.87902e+01 -8.92135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38656e+04 -1.50932e+04 -1.23091e+05 3.04927e+04 -9.25981e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -1.21205e+02 1.88740e-04 DD step 92439999 load imb.: force 20.3% Step Time Lambda 92440000 1848800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07563e+03 1.20354e+04 1.89867e+01 7.50181e+01 -8.91242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38410e+04 -1.49413e+04 -1.22701e+05 3.10107e+04 -9.16908e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 4.40803e+01 2.04238e-04 DD step 92444999 load imb.: force 21.1% Step Time Lambda 92445000 1848900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95908e+03 1.18790e+04 1.00345e+01 3.94067e+01 -8.97986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39885e+04 -1.50497e+04 -1.23949e+05 3.06540e+04 -9.32953e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 1.30299e+01 1.92066e-04 DD step 92449999 load imb.: force 20.6% Step Time Lambda 92450000 1849000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78822e+03 1.16471e+04 1.78408e+01 5.90257e+01 -8.89006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.48134e+04 -1.23191e+05 3.07913e+04 -9.23996e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 -2.87276e+01 2.03052e-04 DD step 92454999 load imb.: force 22.1% Step Time Lambda 92455000 1849100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91640e+03 1.20456e+04 1.87110e+01 6.56219e+01 -8.97907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40660e+04 -1.49415e+04 -1.23752e+05 3.04527e+04 -9.32991e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 1.17603e+01 2.04536e-04 DD step 92459999 load imb.: force 22.9% Step Time Lambda 92460000 1849200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17076e+03 1.18437e+04 1.23714e+01 6.70903e+01 -8.98009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37632e+04 -1.50955e+04 -1.23566e+05 3.09518e+04 -9.26139e+04 Temperature Pressure (bar) Constr. rmsd 3.03146e+02 -7.12926e+01 1.94450e-04 DD step 92464999 load imb.: force 21.7% Step Time Lambda 92465000 1849300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29748e+03 1.20176e+04 1.37175e+01 5.91442e+01 -8.91500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38551e+04 -1.49075e+04 -1.22525e+05 3.05940e+04 -9.19307e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 -2.27579e+01 1.95484e-04 DD step 92469999 load imb.: force 22.6% Step Time Lambda 92470000 1849400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92186e+03 1.20118e+04 6.80910e+00 4.23988e+01 -8.95016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38593e+04 -1.49280e+04 -1.23306e+05 3.07637e+04 -9.25423e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -6.44048e-01 1.96185e-04 DD step 92474999 load imb.: force 20.7% Step Time Lambda 92475000 1849500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92957e+03 1.20064e+04 2.66768e+01 6.70500e+01 -8.93892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40705e+04 -1.50634e+04 -1.23493e+05 3.07521e+04 -9.27412e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 2.30001e+00 1.86778e-04 DD step 92479999 load imb.: force 21.6% Step Time Lambda 92480000 1849600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26700e+03 1.20171e+04 8.51847e+00 5.57183e+01 -8.89518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45971e+04 -1.52028e+04 -1.23403e+05 3.05979e+04 -9.28054e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -1.01246e+02 1.97418e-04 DD step 92484999 load imb.: force 19.8% Step Time Lambda 92485000 1849700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93177e+03 1.20234e+04 2.05755e+01 6.05673e+01 -8.97901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38828e+04 -1.49192e+04 -1.23556e+05 3.08459e+04 -9.27099e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 -1.08988e+02 2.07886e-04 DD step 92489999 load imb.: force 22.4% Step Time Lambda 92490000 1849800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17423e+03 1.19646e+04 1.50141e+01 6.47896e+01 -8.91367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.51058e+04 -1.22930e+05 3.07264e+04 -9.22035e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 -4.98416e+00 2.06134e-04 DD step 92494999 load imb.: force 23.8% Step Time Lambda 92495000 1849900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95513e+03 1.19579e+04 2.19861e+01 4.97450e+01 -8.98648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41406e+04 -1.50203e+04 -1.24041e+05 3.09236e+04 -9.31174e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 1.02823e+02 1.95900e-04 DD step 92499999 load imb.: force 20.3% Step Time Lambda 92500000 1850000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99930e+03 1.17778e+04 2.45634e+01 5.59513e+01 -8.95933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38656e+04 -1.48570e+04 -1.23458e+05 3.07360e+04 -9.27222e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 1.33206e+01 2.01364e-04 DD step 92504999 load imb.: force 22.8% Step Time Lambda 92505000 1850100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96178e+03 1.20501e+04 1.00544e+01 6.30265e+01 -8.91543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41937e+04 -1.50199e+04 -1.23283e+05 3.04394e+04 -9.28435e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 7.45110e+01 1.94615e-04 DD step 92509999 load imb.: force 19.9% Step Time Lambda 92510000 1850200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13024e+03 1.18903e+04 2.19663e+01 4.60412e+01 -8.88413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42963e+04 -1.50476e+04 -1.23097e+05 3.06669e+04 -9.24298e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 1.02319e+02 2.00821e-04 DD step 92514999 load imb.: force 20.9% Step Time Lambda 92515000 1850300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78296e+03 1.18811e+04 3.20247e+01 4.51941e+01 -8.89719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42362e+04 -1.50090e+04 -1.23476e+05 3.06646e+04 -9.28113e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 1.28356e+01 2.06045e-04 DD step 92519999 load imb.: force 23.2% Step Time Lambda 92520000 1850400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16710e+03 1.20487e+04 1.44871e+01 8.48100e+01 -8.92942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48380e+04 -1.52737e+04 -1.24091e+05 3.07894e+04 -9.33014e+04 Temperature Pressure (bar) Constr. rmsd 3.01555e+02 6.23130e+01 2.04780e-04 DD step 92524999 load imb.: force 23.5% Step Time Lambda 92525000 1850500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95184e+03 1.17299e+04 1.46016e+01 6.03487e+01 -8.89330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37339e+04 -1.49159e+04 -1.22826e+05 3.03579e+04 -9.24683e+04 Temperature Pressure (bar) Constr. rmsd 2.97328e+02 -6.40793e+01 1.86547e-04 DD step 92529999 load imb.: force 23.9% Step Time Lambda 92530000 1850600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12071e+03 1.18934e+04 2.32345e+01 5.37130e+01 -8.98032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40071e+04 -1.51097e+04 -1.23829e+05 3.04328e+04 -9.33960e+04 Temperature Pressure (bar) Constr. rmsd 2.98062e+02 7.12586e+00 1.96565e-04 DD step 92534999 load imb.: force 22.0% Step Time Lambda 92535000 1850700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20251e+03 1.18656e+04 2.74688e+01 5.56029e+01 -8.91476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48390e+04 -1.50088e+04 -1.23844e+05 3.05386e+04 -9.33056e+04 Temperature Pressure (bar) Constr. rmsd 2.99098e+02 5.76458e+01 1.97520e-04 DD step 92539999 load imb.: force 22.5% Step Time Lambda 92540000 1850800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10379e+03 1.19666e+04 2.61283e+01 4.94491e+01 -8.97676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38823e+04 -1.51188e+04 -1.23623e+05 3.04345e+04 -9.31881e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -1.83949e+01 2.02264e-04 DD step 92544999 load imb.: force 24.3% Step Time Lambda 92545000 1850900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30331e+03 1.20398e+04 1.31393e+01 6.91371e+01 -8.93195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48060e+04 -1.51680e+04 -1.23868e+05 3.08253e+04 -9.30428e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 1.27822e+01 2.02190e-04 DD step 92549999 load imb.: force 22.0% Step Time Lambda 92550000 1851000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01557e+03 1.21541e+04 1.66866e+01 5.08134e+01 -8.84961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44018e+04 -1.51757e+04 -1.22836e+05 3.06844e+04 -9.21520e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 -1.43746e+02 2.01264e-04 DD step 92554999 load imb.: force 19.5% Step Time Lambda 92555000 1851100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98727e+03 1.17125e+04 1.75333e+01 6.54515e+01 -8.95570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37592e+04 -1.49153e+04 -1.23449e+05 3.08599e+04 -9.25889e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 4.03049e+01 2.03578e-04 DD step 92559999 load imb.: force 18.2% Step Time Lambda 92560000 1851200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14512e+03 1.18362e+04 2.02317e+01 6.82821e+01 -8.96700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36736e+04 -1.50257e+04 -1.23299e+05 3.06073e+04 -9.26921e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -4.90542e-01 2.06805e-04 DD step 92564999 load imb.: force 24.9% Step Time Lambda 92565000 1851300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21017e+03 1.18597e+04 1.66961e+01 7.06042e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38254e+04 -1.50379e+04 -1.22805e+05 3.03217e+04 -9.24833e+04 Temperature Pressure (bar) Constr. rmsd 2.96974e+02 -1.01505e+02 1.98123e-04 DD step 92569999 load imb.: force 19.3% Step Time Lambda 92570000 1851400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05036e+03 1.18436e+04 1.14305e+01 6.84350e+01 -8.94034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41284e+04 -1.50530e+04 -1.23611e+05 3.02438e+04 -9.33671e+04 Temperature Pressure (bar) Constr. rmsd 2.96211e+02 -3.07459e+01 1.96579e-04 DD step 92574999 load imb.: force 23.8% Step Time Lambda 92575000 1851500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09015e+03 1.18129e+04 1.34978e+01 4.50053e+01 -8.93332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36147e+04 -1.50481e+04 -1.23034e+05 3.06637e+04 -9.23707e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 5.44745e+01 1.83159e-04 DD step 92579999 load imb.: force 22.4% Step Time Lambda 92580000 1851600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01084e+03 1.20727e+04 1.19312e+01 4.90028e+01 -8.91392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42826e+04 -1.51986e+04 -1.23476e+05 3.09336e+04 -9.25424e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 -4.27118e+01 2.00293e-04 DD step 92584999 load imb.: force 22.2% Step Time Lambda 92585000 1851700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13293e+03 1.18214e+04 2.65301e+01 5.38909e+01 -8.95869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41557e+04 -1.49288e+04 -1.23637e+05 3.10307e+04 -9.26060e+04 Temperature Pressure (bar) Constr. rmsd 3.03918e+02 -8.86886e+00 1.96970e-04 DD step 92589999 load imb.: force 23.7% Step Time Lambda 92590000 1851800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19854e+03 1.21100e+04 2.07704e+01 6.41413e+01 -8.89755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42752e+04 -1.50548e+04 -1.22912e+05 3.01003e+04 -9.28117e+04 Temperature Pressure (bar) Constr. rmsd 2.94806e+02 3.59397e+01 1.90040e-04 DD step 92594999 load imb.: force 19.6% Step Time Lambda 92595000 1851900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84453e+03 1.19027e+04 5.83533e+00 7.11867e+01 -8.95632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39477e+04 -1.51045e+04 -1.23791e+05 3.06166e+04 -9.31745e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 3.37886e+01 2.04200e-04 DD step 92599999 load imb.: force 24.0% Step Time Lambda 92600000 1852000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23904e+03 1.19066e+04 1.14359e+01 5.65303e+01 -8.93151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40307e+04 -1.50031e+04 -1.23135e+05 3.06023e+04 -9.25330e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 3.58930e+01 1.92345e-04 DD step 92604999 load imb.: force 22.2% Step Time Lambda 92605000 1852100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93018e+03 1.19907e+04 1.99919e+01 4.85547e+01 -8.91144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41941e+04 -1.50643e+04 -1.23383e+05 3.04360e+04 -9.29473e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 7.80580e+01 1.95091e-04 DD step 92609999 load imb.: force 20.5% Step Time Lambda 92610000 1852200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17981e+03 1.17907e+04 9.19245e+00 5.04250e+01 -8.91536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32844e+04 -1.49733e+04 -1.22381e+05 3.09146e+04 -9.14667e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 -8.53831e+01 2.04458e-04 DD step 92614999 load imb.: force 19.0% Step Time Lambda 92615000 1852300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23442e+03 1.18224e+04 1.97282e+01 5.01499e+01 -8.95388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38677e+04 -1.50329e+04 -1.23313e+05 3.02078e+04 -9.31050e+04 Temperature Pressure (bar) Constr. rmsd 2.95858e+02 3.33898e+01 1.88792e-04 DD step 92619999 load imb.: force 20.5% Step Time Lambda 92620000 1852400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18248e+03 1.16108e+04 2.63592e+01 6.99147e+01 -8.94663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38380e+04 -1.49314e+04 -1.23346e+05 3.03571e+04 -9.29890e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 1.30327e+01 1.96588e-04 DD step 92624999 load imb.: force 23.0% Step Time Lambda 92625000 1852500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00494e+03 1.21560e+04 1.21471e+01 5.50350e+01 -8.79427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49293e+04 -1.51532e+04 -1.22797e+05 3.05388e+04 -9.22584e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 1.05185e+02 2.01228e-04 DD step 92629999 load imb.: force 22.7% Step Time Lambda 92630000 1852600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07895e+03 1.19780e+04 2.16100e+01 6.69698e+01 -8.91666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40248e+04 -1.51635e+04 -1.23209e+05 3.04880e+04 -9.27213e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -3.19305e+01 1.89861e-04 DD step 92634999 load imb.: force 23.4% Step Time Lambda 92635000 1852700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06764e+03 1.20912e+04 2.60071e+01 7.38992e+01 -8.94539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40687e+04 -1.50431e+04 -1.23307e+05 3.06766e+04 -9.26302e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -5.22812e+01 1.95632e-04 DD step 92639999 load imb.: force 20.0% Step Time Lambda 92640000 1852800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96205e+03 1.20793e+04 2.87313e+01 7.49449e+01 -8.91320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38029e+04 -1.51099e+04 -1.22900e+05 3.10079e+04 -9.18919e+04 Temperature Pressure (bar) Constr. rmsd 3.03694e+02 -3.61477e+01 1.94328e-04 DD step 92644999 load imb.: force 23.3% Step Time Lambda 92645000 1852900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17248e+03 1.17516e+04 3.07008e+01 6.21839e+01 -8.88640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30272e+04 -1.49711e+04 -1.21845e+05 3.08490e+04 -9.09963e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 -4.52056e+01 2.05327e-04 DD step 92649999 load imb.: force 24.4% Step Time Lambda 92650000 1853000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90577e+03 1.18706e+04 1.66173e+01 7.61900e+01 -8.92074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40224e+04 -1.50678e+04 -1.23428e+05 3.07359e+04 -9.26925e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 -9.54322e+01 1.93997e-04 DD step 92654999 load imb.: force 21.0% Step Time Lambda 92655000 1853100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16022e+03 1.17407e+04 4.42779e+01 5.65706e+01 -8.94697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36984e+04 -1.50205e+04 -1.23187e+05 3.06899e+04 -9.24969e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 -4.23055e+00 1.98967e-04 DD step 92659999 load imb.: force 23.5% Step Time Lambda 92660000 1853200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22398e+03 1.18885e+04 2.56708e+01 8.12923e+01 -8.93562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.50776e+04 -1.23576e+05 3.02565e+04 -9.33194e+04 Temperature Pressure (bar) Constr. rmsd 2.96336e+02 1.21446e+02 2.05220e-04 DD step 92664999 load imb.: force 22.6% Step Time Lambda 92665000 1853300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04014e+03 1.20247e+04 1.67606e+01 4.60261e+01 -8.93923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41714e+04 -1.50325e+04 -1.23469e+05 3.06322e+04 -9.28364e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 -4.37757e+01 1.99118e-04 DD step 92669999 load imb.: force 23.3% Step Time Lambda 92670000 1853400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99829e+03 1.19630e+04 2.18757e+01 4.36500e+01 -8.94514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42502e+04 -1.50805e+04 -1.23755e+05 3.08891e+04 -9.28661e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 -3.60870e+01 2.06553e-04 DD step 92674999 load imb.: force 21.5% Step Time Lambda 92675000 1853500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91631e+03 1.21269e+04 1.45929e+01 5.57728e+01 -8.96037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45050e+04 -1.49970e+04 -1.23992e+05 3.06935e+04 -9.32985e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 1.58518e+01 2.07388e-04 DD step 92679999 load imb.: force 23.2% Step Time Lambda 92680000 1853600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09762e+03 1.17524e+04 1.63920e+01 6.93659e+01 -8.91520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34682e+04 -1.48849e+04 -1.22569e+05 3.06712e+04 -9.18982e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 7.84315e+01 1.88582e-04 DD step 92684999 load imb.: force 23.4% Step Time Lambda 92685000 1853700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98618e+03 1.17678e+04 1.36584e+01 6.92259e+01 -8.93646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41547e+04 -1.50741e+04 -1.23757e+05 3.10852e+04 -9.26713e+04 Temperature Pressure (bar) Constr. rmsd 3.04452e+02 -7.34089e+01 2.01928e-04 DD step 92689999 load imb.: force 21.0% Step Time Lambda 92690000 1853800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17355e+03 1.19666e+04 2.37950e+01 6.62613e+01 -8.94949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42322e+04 -1.51212e+04 -1.23618e+05 3.04719e+04 -9.31461e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 4.47713e+01 1.88428e-04 DD step 92694999 load imb.: force 23.1% Step Time Lambda 92695000 1853900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86270e+03 1.18278e+04 2.01223e+01 6.40641e+01 -8.97154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41892e+04 -1.50088e+04 -1.24139e+05 3.05530e+04 -9.35857e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 -1.49181e+01 2.01263e-04 DD step 92699999 load imb.: force 20.6% Step Time Lambda 92700000 1854000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11027e+03 1.17074e+04 1.24977e+01 6.13876e+01 -8.95092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34957e+04 -1.48835e+04 -1.22997e+05 3.05748e+04 -9.24219e+04 Temperature Pressure (bar) Constr. rmsd 2.99453e+02 1.11888e+02 2.08520e-04 DD step 92704999 load imb.: force 23.1% Step Time Lambda 92705000 1854100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02643e+03 1.19302e+04 1.39580e+01 4.68732e+01 -8.96470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41424e+04 -1.50794e+04 -1.23851e+05 3.04630e+04 -9.33884e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 8.86597e+00 1.97794e-04 DD step 92709999 load imb.: force 20.9% Step Time Lambda 92710000 1854200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10501e+03 1.18517e+04 9.73957e+00 6.35250e+01 -8.97435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36933e+04 -1.49558e+04 -1.23363e+05 3.02153e+04 -9.31473e+04 Temperature Pressure (bar) Constr. rmsd 2.95932e+02 -3.36760e+01 1.97412e-04 DD step 92714999 load imb.: force 21.7% Step Time Lambda 92715000 1854300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03998e+03 1.18889e+04 2.43060e+01 5.51486e+01 -8.89579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45002e+04 -1.49953e+04 -1.23445e+05 3.06895e+04 -9.27555e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 2.23607e+01 2.01104e-04 DD step 92719999 load imb.: force 23.1% Step Time Lambda 92720000 1854400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13259e+03 1.19978e+04 2.31164e+01 6.96117e+01 -8.91927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42223e+04 -1.50287e+04 -1.23221e+05 3.07313e+04 -9.24893e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 9.41977e+00 2.01467e-04 DD step 92724999 load imb.: force 18.6% Step Time Lambda 92725000 1854500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98317e+03 1.18054e+04 2.47282e+01 5.45252e+01 -8.93991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38154e+04 -1.49103e+04 -1.23257e+05 3.08257e+04 -9.24314e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 -8.51419e+01 2.00205e-04 DD step 92729999 load imb.: force 21.1% Step Time Lambda 92730000 1854600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04312e+03 1.20889e+04 1.47732e+01 6.07276e+01 -8.93398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.51589e+04 -1.23667e+05 3.05287e+04 -9.31385e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 -4.31556e+01 1.93543e-04 DD step 92734999 load imb.: force 20.9% Step Time Lambda 92735000 1854700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01578e+03 1.20456e+04 2.17815e+01 5.04396e+01 -8.93740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44407e+04 -1.49012e+04 -1.23582e+05 3.10213e+04 -9.25610e+04 Temperature Pressure (bar) Constr. rmsd 3.03826e+02 3.42794e+01 1.96467e-04 DD step 92739999 load imb.: force 20.9% Step Time Lambda 92740000 1854800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97288e+03 1.17316e+04 1.44490e+01 3.33730e+01 -8.97395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35633e+04 -1.49235e+04 -1.23474e+05 3.04771e+04 -9.29970e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -1.75866e+01 2.07763e-04 DD step 92744999 load imb.: force 24.0% Step Time Lambda 92745000 1854900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24595e+03 1.19936e+04 1.80955e+01 5.53549e+01 -9.00747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38600e+04 -1.50481e+04 -1.23670e+05 3.02982e+04 -9.33716e+04 Temperature Pressure (bar) Constr. rmsd 2.96744e+02 -2.84207e+01 1.91154e-04 DD step 92749999 load imb.: force 20.5% Step Time Lambda 92750000 1855000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15105e+03 1.19475e+04 1.50182e+01 6.90180e+01 -8.93727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34896e+04 -1.51268e+04 -1.22807e+05 3.06753e+04 -9.21313e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 1.72262e+01 1.94217e-04 DD step 92754999 load imb.: force 19.5% Step Time Lambda 92755000 1855100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04929e+03 1.19722e+04 2.00550e+01 5.12114e+01 -8.90212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40183e+04 -1.49422e+04 -1.22889e+05 3.03128e+04 -9.25762e+04 Temperature Pressure (bar) Constr. rmsd 2.96886e+02 1.39410e+02 2.01704e-04 DD step 92759999 load imb.: force 24.5% Step Time Lambda 92760000 1855200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98834e+03 1.19103e+04 7.70010e+00 5.54296e+01 -8.90202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33461e+04 -1.49238e+04 -1.22328e+05 3.11499e+04 -9.11784e+04 Temperature Pressure (bar) Constr. rmsd 3.05086e+02 9.46693e+00 2.10951e-04 DD step 92764999 load imb.: force 25.0% Step Time Lambda 92765000 1855300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06088e+03 1.18757e+04 1.36262e+01 3.90004e+01 -8.89950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36828e+04 -1.49957e+04 -1.22684e+05 3.04046e+04 -9.22797e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 7.83031e+01 1.84358e-04 DD step 92769999 load imb.: force 23.2% Step Time Lambda 92770000 1855400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01834e+03 1.17939e+04 3.14728e+01 7.33031e+01 -8.92667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38220e+04 -1.49406e+04 -1.23112e+05 3.07506e+04 -9.23616e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 -6.24601e+01 1.96009e-04 DD step 92774999 load imb.: force 23.9% Step Time Lambda 92775000 1855500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15597e+03 1.19151e+04 1.54349e+01 6.50292e+01 -8.83014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43852e+04 -1.49929e+04 -1.22528e+05 3.10461e+04 -9.14818e+04 Temperature Pressure (bar) Constr. rmsd 3.04069e+02 1.20927e+02 2.04311e-04 Writing checkpoint, step 92776960 at Fri Apr 3 16:53:43 2015 DD step 92779999 load imb.: force 19.0% Step Time Lambda 92780000 1855600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88154e+03 1.20734e+04 1.21188e+01 4.58222e+01 -8.91291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42281e+04 -1.49771e+04 -1.23321e+05 3.06182e+04 -9.27033e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 2.86613e+01 1.98889e-04 DD step 92784999 load imb.: force 20.4% Step Time Lambda 92785000 1855700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95052e+03 1.17807e+04 3.72348e+01 4.07316e+01 -8.93672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38404e+04 -1.49527e+04 -1.23351e+05 3.04642e+04 -9.28870e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 9.51500e+01 2.00315e-04 DD step 92789999 load imb.: force 20.9% Step Time Lambda 92790000 1855800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09364e+03 1.19346e+04 1.94241e+01 5.76181e+01 -8.88852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36729e+04 -1.50358e+04 -1.22489e+05 3.05534e+04 -9.19352e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 1.27324e+00 1.95185e-04 DD step 92794999 load imb.: force 21.3% Step Time Lambda 92795000 1855900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95909e+03 1.21170e+04 1.58677e+01 3.76878e+01 -8.97654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43104e+04 -1.51552e+04 -1.24101e+05 3.04556e+04 -9.36457e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 -9.07676e+01 1.89791e-04 DD step 92799999 load imb.: force 21.9% Step Time Lambda 92800000 1856000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00670e+03 1.18867e+04 2.42144e+01 4.66117e+01 -8.96387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39867e+04 -1.50302e+04 -1.23691e+05 3.06267e+04 -9.30646e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 5.99342e+00 2.03654e-04 DD step 92804999 load imb.: force 21.3% Step Time Lambda 92805000 1856100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13518e+03 1.19149e+04 2.65433e+01 5.25011e+01 -8.96814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39510e+04 -1.50801e+04 -1.23583e+05 3.10473e+04 -9.25361e+04 Temperature Pressure (bar) Constr. rmsd 3.04081e+02 -7.00593e+00 1.93526e-04 DD step 92809999 load imb.: force 20.4% Step Time Lambda 92810000 1856200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11412e+03 1.17742e+04 2.30143e+01 5.04552e+01 -9.00259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34882e+04 -1.49650e+04 -1.23517e+05 3.06252e+04 -9.28921e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 -6.59879e+01 1.89746e-04 DD step 92814999 load imb.: force 19.9% Step Time Lambda 92815000 1856300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93252e+03 1.18585e+04 1.16520e+01 5.76254e+01 -8.94724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36840e+04 -1.49712e+04 -1.23267e+05 3.06989e+04 -9.25684e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 2.18046e+01 1.87236e-04 DD step 92819999 load imb.: force 19.5% Step Time Lambda 92820000 1856400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04762e+03 1.20080e+04 9.96370e+00 8.32935e+01 -8.88989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38845e+04 -1.50619e+04 -1.22696e+05 3.02610e+04 -9.24354e+04 Temperature Pressure (bar) Constr. rmsd 2.96379e+02 2.66091e+01 1.94832e-04 DD step 92824999 load imb.: force 19.3% Step Time Lambda 92825000 1856500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98997e+03 1.18848e+04 1.76490e+01 6.20589e+01 -8.91162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37674e+04 -1.50861e+04 -1.23015e+05 3.09989e+04 -9.20164e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 -2.74271e+01 1.90127e-04 DD step 92829999 load imb.: force 20.0% Step Time Lambda 92830000 1856600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02050e+03 1.13760e+04 1.67961e+01 7.45036e+01 -8.97526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32264e+04 -1.47655e+04 -1.23257e+05 3.11690e+04 -9.20878e+04 Temperature Pressure (bar) Constr. rmsd 3.05272e+02 -1.81095e+01 1.94452e-04 DD step 92834999 load imb.: force 22.3% Step Time Lambda 92835000 1856700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95755e+03 1.19275e+04 9.07568e+00 4.09980e+01 -8.86341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41855e+04 -1.50172e+04 -1.22902e+05 3.04174e+04 -9.24843e+04 Temperature Pressure (bar) Constr. rmsd 2.97911e+02 9.44842e+01 1.91365e-04 DD step 92839999 load imb.: force 22.1% Step Time Lambda 92840000 1856800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99860e+03 1.18300e+04 1.53483e+01 7.34250e+01 -8.93083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37662e+04 -1.50245e+04 -1.23182e+05 3.08088e+04 -9.23728e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -5.17534e+01 1.98168e-04 DD step 92844999 load imb.: force 26.2% Step Time Lambda 92845000 1856900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05787e+03 1.20548e+04 1.56992e+01 6.44902e+01 -8.97226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.51113e+04 -1.24163e+05 3.01169e+04 -9.40466e+04 Temperature Pressure (bar) Constr. rmsd 2.94968e+02 -3.04551e+01 1.89637e-04 DD step 92849999 load imb.: force 19.9% Step Time Lambda 92850000 1857000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96492e+03 1.18500e+04 2.83548e+01 8.29001e+01 -8.91276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42920e+04 -1.49821e+04 -1.23476e+05 3.04312e+04 -9.30444e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 7.60906e+00 1.99403e-04 DD step 92854999 load imb.: force 24.7% Step Time Lambda 92855000 1857100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03167e+03 1.21514e+04 2.10166e+01 6.69497e+01 -8.94163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42662e+04 -1.51022e+04 -1.23514e+05 3.08341e+04 -9.26795e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 -6.25870e+01 2.03976e-04 DD step 92859999 load imb.: force 20.5% Step Time Lambda 92860000 1857200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08497e+03 1.17664e+04 1.90887e+01 6.37453e+01 -8.90252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37815e+04 -1.50383e+04 -1.22911e+05 3.12199e+04 -9.16909e+04 Temperature Pressure (bar) Constr. rmsd 3.05771e+02 3.66193e+01 1.93626e-04 DD step 92864999 load imb.: force 24.2% Step Time Lambda 92865000 1857300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20650e+03 1.19352e+04 2.27478e+01 7.99421e+01 -8.93948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32344e+04 -1.49208e+04 -1.22306e+05 3.09648e+04 -9.13408e+04 Temperature Pressure (bar) Constr. rmsd 3.03272e+02 -6.25555e+01 1.95519e-04 DD step 92869999 load imb.: force 22.1% Step Time Lambda 92870000 1857400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24556e+03 1.17505e+04 2.39096e+01 4.41470e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44711e+04 -1.51498e+04 -1.23792e+05 3.02657e+04 -9.35266e+04 Temperature Pressure (bar) Constr. rmsd 2.96425e+02 7.97752e+01 1.86389e-04 DD step 92874999 load imb.: force 22.8% Step Time Lambda 92875000 1857500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18453e+03 1.16817e+04 1.33558e+01 4.17056e+01 -8.99995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35718e+04 -1.50698e+04 -1.23720e+05 3.08562e+04 -9.28637e+04 Temperature Pressure (bar) Constr. rmsd 3.02209e+02 -1.19058e+01 1.98840e-04 DD step 92879999 load imb.: force 21.2% Step Time Lambda 92880000 1857600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33775e+03 1.17439e+04 7.21576e+00 5.08522e+01 -8.98896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39633e+04 -1.50161e+04 -1.23729e+05 3.07534e+04 -9.29759e+04 Temperature Pressure (bar) Constr. rmsd 3.01202e+02 5.36477e+00 1.93109e-04 DD step 92884999 load imb.: force 21.4% Step Time Lambda 92885000 1857700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02150e+03 1.17418e+04 1.54770e+01 7.10980e+01 -9.03891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36183e+04 -1.48505e+04 -1.24008e+05 3.03074e+04 -9.37005e+04 Temperature Pressure (bar) Constr. rmsd 2.96834e+02 -1.60876e+01 1.97641e-04 DD step 92889999 load imb.: force 23.0% Step Time Lambda 92890000 1857800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02203e+03 1.19814e+04 2.17645e+01 6.18151e+01 -8.96117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41214e+04 -1.51426e+04 -1.23789e+05 3.06847e+04 -9.31040e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 -3.04410e+01 1.98534e-04 DD step 92894999 load imb.: force 24.0% Step Time Lambda 92895000 1857900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05931e+03 1.18300e+04 1.89708e+01 6.65398e+01 -8.91996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38976e+04 -1.50274e+04 -1.23150e+05 3.02408e+04 -9.29089e+04 Temperature Pressure (bar) Constr. rmsd 2.96182e+02 -2.25348e+01 1.95944e-04 DD step 92899999 load imb.: force 25.7% Step Time Lambda 92900000 1858000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01156e+03 1.19639e+04 2.60121e+01 6.29908e+01 -8.95205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44358e+04 -1.50771e+04 -1.23969e+05 3.00342e+04 -9.39347e+04 Temperature Pressure (bar) Constr. rmsd 2.94158e+02 2.33523e+01 1.81275e-04 DD step 92904999 load imb.: force 22.4% Step Time Lambda 92905000 1858100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01724e+03 1.18105e+04 1.35697e+01 6.65128e+01 -8.97560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38478e+04 -1.50240e+04 -1.23720e+05 3.05546e+04 -9.31654e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 3.29512e+01 2.06095e-04 DD step 92909999 load imb.: force 22.7% Step Time Lambda 92910000 1858200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11303e+03 1.21421e+04 3.20001e+01 6.43580e+01 -8.89129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.52378e+04 -1.22990e+05 3.10793e+04 -9.19109e+04 Temperature Pressure (bar) Constr. rmsd 3.04394e+02 1.57334e+01 2.07639e-04 DD step 92914999 load imb.: force 22.8% Step Time Lambda 92915000 1858300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01794e+03 1.18748e+04 1.68738e+01 6.92881e+01 -8.95245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39207e+04 -1.50288e+04 -1.23495e+05 3.02240e+04 -9.32711e+04 Temperature Pressure (bar) Constr. rmsd 2.96017e+02 -8.83586e+01 1.93671e-04 DD step 92919999 load imb.: force 19.3% Step Time Lambda 92920000 1858400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08321e+03 1.21067e+04 2.78601e+01 4.76213e+01 -8.99158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36672e+04 -1.50259e+04 -1.23343e+05 3.05234e+04 -9.28200e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 -4.15266e+01 1.92467e-04 DD step 92924999 load imb.: force 21.7% Step Time Lambda 92925000 1858500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09852e+03 1.18609e+04 1.44178e+01 6.94150e+01 -8.96927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39742e+04 -1.50273e+04 -1.23651e+05 3.08614e+04 -9.27895e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 5.40880e+01 1.91278e-04 DD step 92929999 load imb.: force 22.1% Step Time Lambda 92930000 1858600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93893e+03 1.16745e+04 1.73838e+01 7.09222e+01 -8.99148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35596e+04 -1.48430e+04 -1.23616e+05 3.05857e+04 -9.30300e+04 Temperature Pressure (bar) Constr. rmsd 2.99560e+02 4.70626e+01 1.93756e-04 DD step 92934999 load imb.: force 23.3% Step Time Lambda 92935000 1858700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12915e+03 1.18994e+04 9.00535e+00 4.77567e+01 -8.99072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43379e+04 -1.49997e+04 -1.24160e+05 3.05236e+04 -9.36360e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 3.15464e+01 1.89878e-04 DD step 92939999 load imb.: force 22.8% Step Time Lambda 92940000 1858800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01441e+03 1.19169e+04 2.18563e+01 4.94117e+01 -8.96554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41932e+04 -1.50391e+04 -1.23885e+05 3.07003e+04 -9.31848e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 -3.80556e+00 2.03086e-04 DD step 92944999 load imb.: force 20.0% Step Time Lambda 92945000 1858900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30582e+03 1.19926e+04 1.16065e+01 7.16329e+01 -8.94980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39116e+04 -1.51792e+04 -1.23207e+05 3.09443e+04 -9.22629e+04 Temperature Pressure (bar) Constr. rmsd 3.03072e+02 7.43838e+01 2.08883e-04 DD step 92949999 load imb.: force 23.2% Step Time Lambda 92950000 1859000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24564e+03 1.18075e+04 1.88258e+01 7.28036e+01 -8.96068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37556e+04 -1.50168e+04 -1.23234e+05 3.03382e+04 -9.28962e+04 Temperature Pressure (bar) Constr. rmsd 2.97136e+02 -7.91962e+00 1.93401e-04 DD step 92954999 load imb.: force 22.5% Step Time Lambda 92955000 1859100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14138e+03 1.17054e+04 3.11961e+01 7.55877e+01 -8.93801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32635e+04 -1.48998e+04 -1.22590e+05 3.05781e+04 -9.20118e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 -6.38143e+01 1.92732e-04 DD step 92959999 load imb.: force 23.2% Step Time Lambda 92960000 1859200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84736e+03 1.17530e+04 1.20833e+01 6.42819e+01 -8.95388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38631e+04 -1.48359e+04 -1.23561e+05 3.03440e+04 -9.32171e+04 Temperature Pressure (bar) Constr. rmsd 2.97192e+02 5.83860e+01 1.89129e-04 DD step 92964999 load imb.: force 20.6% Step Time Lambda 92965000 1859300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05931e+03 1.17081e+04 1.49517e+01 6.29313e+01 -8.95557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35591e+04 -1.50179e+04 -1.23287e+05 3.01758e+04 -9.31116e+04 Temperature Pressure (bar) Constr. rmsd 2.95545e+02 1.82798e+00 1.93911e-04 DD step 92969999 load imb.: force 19.9% Step Time Lambda 92970000 1859400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96142e+03 1.17640e+04 2.04776e+01 6.87275e+01 -8.93756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39542e+04 -1.48974e+04 -1.23413e+05 3.07811e+04 -9.26315e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 1.02524e+02 2.04655e-04 DD step 92974999 load imb.: force 23.2% Step Time Lambda 92975000 1859500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00835e+03 1.18847e+04 1.09957e+01 4.14130e+01 -8.93250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37668e+04 -1.50211e+04 -1.23167e+05 3.08543e+04 -9.23131e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 6.24659e+01 2.02891e-04 DD step 92979999 load imb.: force 22.6% Step Time Lambda 92980000 1859600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99284e+03 1.18960e+04 2.77481e+01 6.31956e+01 -8.92975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40389e+04 -1.49415e+04 -1.23298e+05 3.10298e+04 -9.22684e+04 Temperature Pressure (bar) Constr. rmsd 3.03909e+02 -6.52911e+01 1.91468e-04 DD step 92984999 load imb.: force 22.0% Step Time Lambda 92985000 1859700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.19409e+04 1.09352e+01 7.99534e+01 -8.87920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36103e+04 -1.50913e+04 -1.22404e+05 3.07794e+04 -9.16249e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 7.04684e+01 2.04475e-04 DD step 92989999 load imb.: force 23.3% Step Time Lambda 92990000 1859800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10561e+03 1.18303e+04 1.43890e+01 6.03217e+01 -8.91277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43342e+04 -1.52101e+04 -1.23661e+05 3.06202e+04 -9.30412e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 -7.28698e+01 1.97019e-04 DD step 92994999 load imb.: force 23.5% Step Time Lambda 92995000 1859900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27307e+03 1.17973e+04 1.97712e+01 6.24774e+01 -8.90271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41003e+04 -1.50386e+04 -1.23013e+05 3.10670e+04 -9.19463e+04 Temperature Pressure (bar) Constr. rmsd 3.04273e+02 1.56616e+02 2.10828e-04 DD step 92999999 load imb.: force 23.4% Step Time Lambda 93000000 1860000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16783e+03 1.19337e+04 3.51774e+01 5.01080e+01 -8.87177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37145e+04 -1.51176e+04 -1.22363e+05 3.07988e+04 -9.15643e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 6.04226e+01 1.99320e-04 DD step 93004999 load imb.: force 25.4% Step Time Lambda 93005000 1860100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88798e+03 1.20758e+04 1.55185e+01 6.08365e+01 -8.91251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42008e+04 -1.51409e+04 -1.23427e+05 3.08878e+04 -9.25389e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 5.89251e+00 1.96413e-04 DD step 93009999 load imb.: force 22.8% Step Time Lambda 93010000 1860200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07214e+03 1.18374e+04 1.51994e+01 3.38940e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41353e+04 -1.48919e+04 -1.23475e+05 3.06863e+04 -9.27891e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 2.08698e+01 2.05993e-04 DD step 93014999 load imb.: force 21.1% Step Time Lambda 93015000 1860300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01437e+03 1.18796e+04 2.51401e+01 6.85161e+01 -8.93496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38717e+04 -1.49579e+04 -1.23192e+05 3.07916e+04 -9.24000e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 -1.65129e+00 2.02309e-04 DD step 93019999 load imb.: force 24.3% Step Time Lambda 93020000 1860400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04957e+03 1.18565e+04 1.42999e+01 5.85334e+01 -8.93508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36100e+04 -1.51534e+04 -1.23135e+05 3.09979e+04 -9.21374e+04 Temperature Pressure (bar) Constr. rmsd 3.03596e+02 -1.29050e+02 1.98956e-04 DD step 93024999 load imb.: force 22.3% Step Time Lambda 93025000 1860500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98496e+03 1.17416e+04 1.19973e+01 7.78791e+01 -8.92882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38207e+04 -1.50190e+04 -1.23311e+05 3.08042e+04 -9.25072e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 1.14469e+01 1.88532e-04 DD step 93029999 load imb.: force 21.9% Step Time Lambda 93030000 1860600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05963e+03 1.18456e+04 1.44949e+01 6.81736e+01 -8.94402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42731e+04 -1.50213e+04 -1.23747e+05 3.05345e+04 -9.32122e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 1.21430e+01 1.97200e-04 DD step 93034999 load imb.: force 21.5% Step Time Lambda 93035000 1860700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03259e+03 1.20254e+04 3.21894e+01 6.14640e+01 -8.92566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41390e+04 -1.51697e+04 -1.23414e+05 3.11316e+04 -9.22820e+04 Temperature Pressure (bar) Constr. rmsd 3.04906e+02 -6.08188e+00 2.07900e-04 DD step 93039999 load imb.: force 21.5% Step Time Lambda 93040000 1860800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04108e+03 1.18306e+04 2.20229e+01 6.63765e+01 -8.95495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35211e+04 -1.50243e+04 -1.23135e+05 3.11381e+04 -9.19967e+04 Temperature Pressure (bar) Constr. rmsd 3.04970e+02 -2.17506e+01 1.98711e-04 DD step 93044999 load imb.: force 19.4% Step Time Lambda 93045000 1860900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11199e+03 1.19079e+04 2.64531e+01 5.99115e+01 -8.92680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36380e+04 -1.50989e+04 -1.22899e+05 3.06718e+04 -9.22268e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 -5.04448e+01 1.92796e-04 DD step 93049999 load imb.: force 21.7% Step Time Lambda 93050000 1861000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00017e+03 1.19043e+04 2.06151e+01 5.46021e+01 -8.92947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38149e+04 -1.49951e+04 -1.23125e+05 3.04967e+04 -9.26282e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 -1.10361e+01 1.90225e-04 DD step 93054999 load imb.: force 25.6% Step Time Lambda 93055000 1861100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10845e+03 1.21431e+04 1.00435e+01 4.39711e+01 -8.98294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39039e+04 -1.51505e+04 -1.23578e+05 3.02760e+04 -9.33023e+04 Temperature Pressure (bar) Constr. rmsd 2.96527e+02 -1.02136e+01 1.96620e-04 DD step 93059999 load imb.: force 22.9% Step Time Lambda 93060000 1861200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08709e+03 1.18154e+04 1.29066e+01 5.72666e+01 -8.92156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41106e+04 -1.50153e+04 -1.23369e+05 3.08540e+04 -9.25149e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 5.79401e+01 1.99528e-04 DD step 93064999 load imb.: force 22.7% Step Time Lambda 93065000 1861300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12734e+03 1.18318e+04 1.38908e+01 6.76457e+01 -8.91861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38115e+04 -1.50422e+04 -1.22999e+05 3.08986e+04 -9.21004e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 -2.98889e+00 1.98114e-04 DD step 93069999 load imb.: force 24.5% Step Time Lambda 93070000 1861400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06713e+03 1.18115e+04 7.91718e+00 6.68956e+01 -8.95918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39671e+04 -1.50525e+04 -1.23658e+05 3.07392e+04 -9.29188e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 3.51381e+01 1.92835e-04 DD step 93074999 load imb.: force 22.9% Step Time Lambda 93075000 1861500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98631e+03 1.18042e+04 1.30399e+01 5.22435e+01 -8.88971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36315e+04 -1.49328e+04 -1.22606e+05 3.15623e+04 -9.10432e+04 Temperature Pressure (bar) Constr. rmsd 3.09125e+02 -5.03042e+01 1.98588e-04 DD step 93079999 load imb.: force 22.3% Step Time Lambda 93080000 1861600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07333e+03 1.20787e+04 1.55411e+01 7.27665e+01 -8.93064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.51438e+04 -1.23807e+05 3.07529e+04 -9.30541e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 2.97253e+01 1.93023e-04 DD step 93084999 load imb.: force 24.4% Step Time Lambda 93085000 1861700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97181e+03 1.19386e+04 1.80322e+01 6.71256e+01 -8.88526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45905e+04 -1.49895e+04 -1.23437e+05 3.05989e+04 -9.28381e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 1.27745e+02 1.92292e-04 DD step 93089999 load imb.: force 19.3% Step Time Lambda 93090000 1861800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20379e+03 1.20681e+04 8.60226e+00 6.08530e+01 -8.90305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.50534e+04 -1.23006e+05 3.03060e+04 -9.26998e+04 Temperature Pressure (bar) Constr. rmsd 2.96820e+02 2.22121e+01 1.91326e-04 DD step 93094999 load imb.: force 22.5% Step Time Lambda 93095000 1861900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04357e+03 1.18284e+04 1.45136e+01 6.70288e+01 -8.92670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41239e+04 -1.50594e+04 -1.23497e+05 3.02493e+04 -9.32475e+04 Temperature Pressure (bar) Constr. rmsd 2.96264e+02 1.09025e+02 2.06480e-04 DD step 93099999 load imb.: force 20.1% Step Time Lambda 93100000 1862000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95152e+03 1.19744e+04 1.34644e+01 6.51984e+01 -8.95730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43040e+04 -1.50332e+04 -1.23906e+05 3.03848e+04 -9.35209e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 4.38842e+01 2.08322e-04 DD step 93104999 load imb.: force 24.5% Step Time Lambda 93105000 1862100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15840e+03 1.17823e+04 1.74004e+01 6.48131e+01 -8.96125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41404e+04 -1.50244e+04 -1.23754e+05 3.06952e+04 -9.30592e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 2.11813e+01 1.96082e-04 DD step 93109999 load imb.: force 21.4% Step Time Lambda 93110000 1862200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97305e+03 1.19613e+04 1.98435e+01 5.74210e+01 -8.88031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37987e+04 -1.48862e+04 -1.22476e+05 3.09642e+04 -9.15122e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 9.53641e+01 2.02684e-04 DD step 93114999 load imb.: force 21.7% Step Time Lambda 93115000 1862300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12845e+03 1.20326e+04 9.38547e+00 3.53734e+01 -8.95902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42202e+04 -1.50558e+04 -1.23660e+05 3.02850e+04 -9.33754e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 3.69570e+00 1.98550e-04 DD step 93119999 load imb.: force 20.3% Step Time Lambda 93120000 1862400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85164e+03 1.20001e+04 1.68517e+01 6.18416e+01 -8.95572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34076e+04 -1.49476e+04 -1.22982e+05 3.09280e+04 -9.20539e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 3.53864e+01 2.05077e-04 DD step 93124999 load imb.: force 24.2% Step Time Lambda 93125000 1862500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03998e+03 1.18895e+04 1.81813e+01 5.29571e+01 -8.91471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43283e+04 -1.49994e+04 -1.23474e+05 3.03592e+04 -9.31151e+04 Temperature Pressure (bar) Constr. rmsd 2.97341e+02 7.05209e+01 2.00261e-04 DD step 93129999 load imb.: force 25.8% Step Time Lambda 93130000 1862600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02751e+03 1.17646e+04 2.56436e+01 4.55140e+01 -8.94342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38486e+04 -1.49839e+04 -1.23403e+05 3.06923e+04 -9.27111e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 6.09172e+01 1.88357e-04 DD step 93134999 load imb.: force 22.6% Step Time Lambda 93135000 1862700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04826e+03 1.19500e+04 1.20998e+01 6.09512e+01 -8.93769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39728e+04 -1.50017e+04 -1.23280e+05 3.05927e+04 -9.26874e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 2.25760e+01 2.06900e-04 DD step 93139999 load imb.: force 21.5% Step Time Lambda 93140000 1862800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11042e+03 1.21151e+04 2.19546e+01 6.45162e+01 -8.92780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46000e+04 -1.51598e+04 -1.23726e+05 3.10271e+04 -9.26987e+04 Temperature Pressure (bar) Constr. rmsd 3.03883e+02 -4.67336e+01 1.96634e-04 DD step 93144999 load imb.: force 18.5% Step Time Lambda 93145000 1862900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11198e+03 1.18464e+04 2.06902e+01 4.99154e+01 -8.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33782e+04 -1.50203e+04 -1.22408e+05 3.04206e+04 -9.19871e+04 Temperature Pressure (bar) Constr. rmsd 2.97943e+02 2.11217e+01 1.90573e-04 DD step 93149999 load imb.: force 23.3% Step Time Lambda 93150000 1863000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92516e+03 1.17122e+04 1.89883e+01 7.46507e+01 -8.90584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38495e+04 -1.49948e+04 -1.23172e+05 3.08639e+04 -9.23078e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 3.23674e+01 2.00173e-04 DD step 93154999 load imb.: force 21.9% Step Time Lambda 93155000 1863100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11130e+03 1.20070e+04 1.55878e+01 7.62357e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42317e+04 -1.49773e+04 -1.23123e+05 3.14974e+04 -9.16259e+04 Temperature Pressure (bar) Constr. rmsd 3.08489e+02 -1.61679e+01 1.98312e-04 DD step 93159999 load imb.: force 20.8% Step Time Lambda 93160000 1863200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04133e+03 1.19278e+04 2.47199e+01 5.14628e+01 -8.91275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40767e+04 -1.50534e+04 -1.23212e+05 3.05409e+04 -9.26714e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 -6.10734e+01 1.99816e-04 DD step 93164999 load imb.: force 22.5% Step Time Lambda 93165000 1863300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97349e+03 1.19142e+04 2.14070e+01 5.35265e+01 -8.93181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39442e+04 -1.48937e+04 -1.23193e+05 3.07393e+04 -9.24541e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 1.66207e+01 2.04927e-04 DD step 93169999 load imb.: force 22.6% Step Time Lambda 93170000 1863400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02539e+03 1.17847e+04 1.66476e+01 4.77190e+01 -8.94902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39133e+04 -1.49677e+04 -1.23497e+05 3.06129e+04 -9.28838e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 2.60257e+01 1.88099e-04 DD step 93174999 load imb.: force 20.2% Step Time Lambda 93175000 1863500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97874e+03 1.18127e+04 1.63218e+01 5.78392e+01 -8.95237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36505e+04 -1.49930e+04 -1.23302e+05 3.09379e+04 -9.23638e+04 Temperature Pressure (bar) Constr. rmsd 3.03009e+02 -1.41093e+01 1.83364e-04 DD step 93179999 load imb.: force 25.6% Step Time Lambda 93180000 1863600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06858e+03 1.18401e+04 1.48102e+01 4.85935e+01 -8.92314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38445e+04 -1.50393e+04 -1.23143e+05 3.01552e+04 -9.29879e+04 Temperature Pressure (bar) Constr. rmsd 2.95343e+02 -7.44019e+01 1.87241e-04 DD step 93184999 load imb.: force 23.2% Step Time Lambda 93185000 1863700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05752e+03 1.17202e+04 8.93938e+00 5.14270e+01 -8.90996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37590e+04 -1.49974e+04 -1.23018e+05 3.05169e+04 -9.25010e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 1.86850e+02 2.20478e-04 DD step 93189999 load imb.: force 20.5% Step Time Lambda 93190000 1863800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99649e+03 1.16937e+04 2.38236e+01 5.19160e+01 -9.02176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38114e+04 -1.49231e+04 -1.24186e+05 3.02936e+04 -9.38926e+04 Temperature Pressure (bar) Constr. rmsd 2.96699e+02 7.58161e+01 1.83237e-04 DD step 93194999 load imb.: force 21.0% Step Time Lambda 93195000 1863900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98367e+03 1.17050e+04 1.39296e+01 4.05476e+01 -8.93091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40206e+04 -1.49745e+04 -1.23561e+05 3.07077e+04 -9.28533e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 -2.56314e+01 1.95299e-04 DD step 93199999 load imb.: force 21.3% Step Time Lambda 93200000 1864000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91762e+03 1.19165e+04 7.25413e+00 6.04665e+01 -8.91553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38256e+04 -1.49988e+04 -1.23078e+05 3.07784e+04 -9.22995e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 -7.60405e+01 1.91531e-04 DD step 93204999 load imb.: force 27.0% Step Time Lambda 93205000 1864100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16188e+03 1.19874e+04 2.33133e+01 6.55422e+01 -8.93780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36291e+04 -1.49849e+04 -1.22754e+05 3.08468e+04 -9.19071e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -1.45862e+01 1.98832e-04 DD step 93209999 load imb.: force 23.7% Step Time Lambda 93210000 1864200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79359e+03 1.19695e+04 1.34102e+01 6.40802e+01 -8.88842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38936e+04 -1.51159e+04 -1.23053e+05 3.07413e+04 -9.23119e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 2.70132e+01 1.88213e-04 DD step 93214999 load imb.: force 26.1% Step Time Lambda 93215000 1864300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11746e+03 1.19118e+04 1.50982e+01 4.74044e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43326e+04 -1.50213e+04 -1.23409e+05 3.02666e+04 -9.31420e+04 Temperature Pressure (bar) Constr. rmsd 2.96435e+02 3.43884e+01 1.97694e-04 DD step 93219999 load imb.: force 23.1% Step Time Lambda 93220000 1864400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06432e+03 1.19631e+04 1.89748e+01 7.87838e+01 -8.97756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36231e+04 -1.49551e+04 -1.23229e+05 3.05765e+04 -9.26520e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 -5.70012e+01 1.87695e-04 DD step 93224999 load imb.: force 18.0% Step Time Lambda 93225000 1864500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16054e+03 1.19914e+04 1.17848e+01 6.06424e+01 -8.92080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39584e+04 -1.50538e+04 -1.22996e+05 3.10094e+04 -9.19865e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 -3.60329e+01 1.94625e-04 DD step 93229999 load imb.: force 23.1% Step Time Lambda 93230000 1864600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04413e+03 1.18634e+04 1.72058e+01 8.42642e+01 -8.93227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40331e+04 -1.49872e+04 -1.23334e+05 3.05775e+04 -9.27564e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 -4.73137e+01 1.92732e-04 Writing checkpoint, step 93234510 at Fri Apr 3 17:08:43 2015 DD step 93234999 load imb.: force 23.2% Step Time Lambda 93235000 1864700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97061e+03 1.18458e+04 1.63454e+01 4.07302e+01 -8.93529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37407e+04 -1.49116e+04 -1.23132e+05 3.06834e+04 -9.24484e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 -2.65192e+01 1.97215e-04 DD step 93239999 load imb.: force 23.6% Step Time Lambda 93240000 1864800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01534e+03 1.19467e+04 1.14701e+01 5.21262e+01 -8.95521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37989e+04 -1.49898e+04 -1.23315e+05 3.09147e+04 -9.24005e+04 Temperature Pressure (bar) Constr. rmsd 3.02782e+02 -4.27195e+01 2.17445e-04 DD step 93244999 load imb.: force 20.9% Step Time Lambda 93245000 1864900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94454e+03 1.19195e+04 2.16787e+01 5.96781e+01 -8.98756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39059e+04 -1.50204e+04 -1.23857e+05 3.03705e+04 -9.34861e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 -7.52485e+01 2.14641e-04 DD step 93249999 load imb.: force 22.4% Step Time Lambda 93250000 1865000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85985e+03 1.16900e+04 2.21011e+01 5.62064e+01 -8.93905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37590e+04 -1.49486e+04 -1.23470e+05 3.06364e+04 -9.28335e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 -3.13068e+01 1.93920e-04 DD step 93254999 load imb.: force 22.8% Step Time Lambda 93255000 1865100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04619e+03 1.20229e+04 1.19947e+01 6.70617e+01 -8.90142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40210e+04 -1.50637e+04 -1.22951e+05 3.05368e+04 -9.24140e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 -2.21507e+01 1.89757e-04 DD step 93259999 load imb.: force 21.9% Step Time Lambda 93260000 1865200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89788e+03 1.21023e+04 2.29909e+01 6.15722e+01 -8.87120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44441e+04 -1.50193e+04 -1.23091e+05 3.08673e+04 -9.22233e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 5.38816e+01 2.01562e-04 DD step 93264999 load imb.: force 21.6% Step Time Lambda 93265000 1865300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05177e+03 1.21090e+04 1.56755e+01 5.15786e+01 -8.92248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40188e+04 -1.50330e+04 -1.23049e+05 3.04527e+04 -9.25959e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 -3.73556e+01 2.01267e-04 DD step 93269999 load imb.: force 21.5% Step Time Lambda 93270000 1865400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11882e+03 1.17407e+04 2.17698e+01 4.89692e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35455e+04 -1.48748e+04 -1.22744e+05 3.05600e+04 -9.21835e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 5.25679e+01 1.99253e-04 DD step 93274999 load imb.: force 21.1% Step Time Lambda 93275000 1865500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24659e+03 1.18978e+04 2.24234e+01 4.63225e+01 -8.91393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33885e+04 -1.50215e+04 -1.22336e+05 3.05910e+04 -9.17452e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 7.72453e+01 1.98959e-04 DD step 93279999 load imb.: force 20.6% Step Time Lambda 93280000 1865600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16079e+03 1.18674e+04 2.34657e+01 5.40911e+01 -8.93803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34795e+04 -1.50469e+04 -1.22801e+05 3.08462e+04 -9.19548e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 -1.17144e+02 2.01894e-04 DD step 93284999 load imb.: force 22.9% Step Time Lambda 93285000 1865700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02446e+03 1.18984e+04 1.18308e+01 5.91837e+01 -8.91442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39393e+04 -1.50017e+04 -1.23091e+05 3.05370e+04 -9.25544e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 -1.72592e+01 1.88770e-04 DD step 93289999 load imb.: force 20.8% Step Time Lambda 93290000 1865800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96934e+03 1.18325e+04 1.24523e+01 3.88989e+01 -8.91347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50497e+04 -1.50397e+04 -1.24371e+05 3.09670e+04 -9.34038e+04 Temperature Pressure (bar) Constr. rmsd 3.03294e+02 2.86858e+01 1.92278e-04 DD step 93294999 load imb.: force 21.1% Step Time Lambda 93295000 1865900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01291e+03 1.17932e+04 1.58789e+01 5.19341e+01 -8.96362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38220e+04 -1.50462e+04 -1.23630e+05 3.08966e+04 -9.27337e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 -1.68661e+01 2.04562e-04 DD step 93299999 load imb.: force 20.3% Step Time Lambda 93300000 1866000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01354e+03 1.20554e+04 6.44150e+00 6.41412e+01 -8.95365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44766e+04 -1.51472e+04 -1.24021e+05 3.03588e+04 -9.36620e+04 Temperature Pressure (bar) Constr. rmsd 2.97338e+02 9.78477e+00 1.96277e-04 DD step 93304999 load imb.: force 22.3% Step Time Lambda 93305000 1866100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90729e+03 1.20296e+04 2.43804e+01 5.20468e+01 -8.95120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39016e+04 -1.50564e+04 -1.23457e+05 3.03885e+04 -9.30682e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 -1.11760e+02 1.93273e-04 DD step 93309999 load imb.: force 21.7% Step Time Lambda 93310000 1866200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95431e+03 1.19598e+04 2.44282e+01 4.32654e+01 -8.93348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35599e+04 -1.50030e+04 -1.22916e+05 3.06041e+04 -9.23117e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 2.71769e+01 1.96990e-04 DD step 93314999 load imb.: force 24.1% Step Time Lambda 93315000 1866300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02943e+03 1.21980e+04 1.41259e+01 7.30784e+01 -8.93381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.50831e+04 -1.23565e+05 3.04264e+04 -9.31387e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -3.02302e+01 2.08218e-04 DD step 93319999 load imb.: force 21.1% Step Time Lambda 93320000 1866400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09530e+03 1.19273e+04 1.76265e+01 7.02406e+01 -8.93549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40389e+04 -1.50861e+04 -1.23369e+05 3.07072e+04 -9.26622e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 -4.27946e+01 1.82649e-04 DD step 93324999 load imb.: force 19.7% Step Time Lambda 93325000 1866500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10781e+03 1.21722e+04 1.11422e+01 5.10098e+01 -8.96137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47477e+04 -1.50504e+04 -1.24070e+05 3.05780e+04 -9.34917e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 -1.98579e+01 2.00216e-04 DD step 93329999 load imb.: force 19.0% Step Time Lambda 93330000 1866600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16547e+03 1.20794e+04 2.05162e+01 6.59071e+01 -8.95280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38318e+04 -1.50604e+04 -1.23089e+05 3.06315e+04 -9.24575e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 -1.45787e+01 1.94209e-04 DD step 93334999 load imb.: force 24.0% Step Time Lambda 93335000 1866700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92726e+03 1.19861e+04 1.30927e+01 5.09945e+01 -8.94768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36829e+04 -1.49943e+04 -1.23176e+05 3.07265e+04 -9.24499e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 2.38372e+01 2.06227e-04 DD step 93339999 load imb.: force 21.0% Step Time Lambda 93340000 1866800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95772e+03 1.19220e+04 1.13298e+01 6.31714e+01 -8.94735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37961e+04 -1.49455e+04 -1.23261e+05 3.06890e+04 -9.25719e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -3.18011e+01 1.99167e-04 DD step 93344999 load imb.: force 21.9% Step Time Lambda 93345000 1866900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30712e+03 1.17791e+04 1.87557e+01 5.37650e+01 -8.96850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40196e+04 -1.49977e+04 -1.23544e+05 3.05088e+04 -9.30348e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 -1.94160e+01 1.93092e-04 DD step 93349999 load imb.: force 22.1% Step Time Lambda 93350000 1867000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13369e+03 1.19382e+04 1.55202e+01 6.05074e+01 -8.92779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43905e+04 -1.50364e+04 -1.23557e+05 3.05047e+04 -9.30522e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 2.40482e+01 1.91764e-04 DD step 93354999 load imb.: force 22.3% Step Time Lambda 93355000 1867100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03266e+03 1.17481e+04 1.81402e+01 4.63423e+01 -8.97514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36670e+04 -1.49294e+04 -1.23503e+05 3.07317e+04 -9.27708e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 1.75472e+01 2.08421e-04 DD step 93359999 load imb.: force 19.5% Step Time Lambda 93360000 1867200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.18037e+04 1.78319e+01 5.47553e+01 -8.94520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40371e+04 -1.49836e+04 -1.23572e+05 3.03624e+04 -9.32093e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 -5.43947e+01 2.08735e-04 DD step 93364999 load imb.: force 20.8% Step Time Lambda 93365000 1867300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13302e+03 1.17512e+04 1.55444e+01 4.21483e+01 -8.97188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43247e+04 -1.49916e+04 -1.24093e+05 3.07672e+04 -9.33260e+04 Temperature Pressure (bar) Constr. rmsd 3.01337e+02 -1.76544e+01 1.96609e-04 DD step 93369999 load imb.: force 20.5% Step Time Lambda 93370000 1867400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.19309e+04 1.15301e+01 6.29924e+01 -9.00047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38561e+04 -1.50565e+04 -1.23896e+05 3.06583e+04 -9.32375e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 -1.37595e+01 1.93460e-04 DD step 93374999 load imb.: force 21.1% Step Time Lambda 93375000 1867500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08128e+03 1.18075e+04 1.09556e+01 6.34631e+01 -8.92360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42800e+04 -1.50038e+04 -1.23557e+05 3.11705e+04 -9.23861e+04 Temperature Pressure (bar) Constr. rmsd 3.05287e+02 9.74420e+00 1.91923e-04 DD step 93379999 load imb.: force 20.6% Step Time Lambda 93380000 1867600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98616e+03 1.18555e+04 1.75195e+01 7.44547e+01 -8.97532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38352e+04 -1.48523e+04 -1.23507e+05 3.06752e+04 -9.28319e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 4.49614e+01 1.96653e-04 DD step 93384999 load imb.: force 18.7% Step Time Lambda 93385000 1867700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06512e+03 1.19034e+04 1.60543e+01 4.78052e+01 -8.91943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38225e+04 -1.50012e+04 -1.22986e+05 3.07840e+04 -9.22016e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 -2.71374e+01 2.05113e-04 DD step 93389999 load imb.: force 21.1% Step Time Lambda 93390000 1867800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12812e+03 1.19558e+04 1.01645e+01 5.06205e+01 -8.94558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41260e+04 -1.50747e+04 -1.23512e+05 3.04055e+04 -9.31064e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 -1.35084e+02 2.13836e-04 DD step 93394999 load imb.: force 22.0% Step Time Lambda 93395000 1867900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97491e+03 1.18364e+04 1.29687e+01 6.82238e+01 -8.95448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40160e+04 -1.50509e+04 -1.23719e+05 3.08254e+04 -9.28938e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 8.69597e+00 1.83452e-04 DD step 93399999 load imb.: force 20.9% Step Time Lambda 93400000 1868000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00485e+03 1.17319e+04 2.38689e+01 7.82092e+01 -8.93756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41316e+04 -1.50907e+04 -1.23759e+05 3.09803e+04 -9.27788e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 6.39695e+01 1.97585e-04 DD step 93404999 load imb.: force 21.6% Step Time Lambda 93405000 1868100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08845e+03 1.20533e+04 1.49875e+01 4.32754e+01 -8.95691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46747e+04 -1.49758e+04 -1.24020e+05 3.05347e+04 -9.34849e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 5.94659e+00 1.99639e-04 DD step 93409999 load imb.: force 20.8% Step Time Lambda 93410000 1868200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01343e+03 1.20489e+04 1.92500e+01 4.80093e+01 -8.94170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39284e+04 -1.49726e+04 -1.23188e+05 3.05009e+04 -9.26875e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 -3.03495e+01 1.89924e-04 DD step 93414999 load imb.: force 23.2% Step Time Lambda 93415000 1868300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99529e+03 1.20121e+04 1.39709e+01 4.78737e+01 -8.88193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39769e+04 -1.50693e+04 -1.22796e+05 3.06236e+04 -9.21727e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 -1.69811e+01 1.89379e-04 DD step 93419999 load imb.: force 22.0% Step Time Lambda 93420000 1868400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92208e+03 1.18030e+04 9.16885e+00 6.11500e+01 -8.91383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39562e+04 -1.49439e+04 -1.23243e+05 3.08192e+04 -9.24236e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 1.42538e+01 2.07850e-04 DD step 93424999 load imb.: force 22.6% Step Time Lambda 93425000 1868500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94711e+03 1.18810e+04 1.70622e+01 6.88790e+01 -8.93030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40171e+04 -1.49602e+04 -1.23366e+05 3.07484e+04 -9.26179e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 6.13191e+01 1.94301e-04 DD step 93429999 load imb.: force 23.3% Step Time Lambda 93430000 1868600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09145e+03 1.17677e+04 1.83224e+01 4.52175e+01 -8.95433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36574e+04 -1.48610e+04 -1.23139e+05 3.01149e+04 -9.30241e+04 Temperature Pressure (bar) Constr. rmsd 2.94949e+02 -1.04620e+02 1.93723e-04 DD step 93434999 load imb.: force 21.6% Step Time Lambda 93435000 1868700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15008e+03 1.18657e+04 1.03417e+01 8.14390e+01 -8.94976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32640e+04 -1.50034e+04 -1.22657e+05 3.05966e+04 -9.20609e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 -6.49943e+01 1.91283e-04 DD step 93439999 load imb.: force 24.0% Step Time Lambda 93440000 1868800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04200e+03 1.19631e+04 8.25500e+00 5.68029e+01 -8.91131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35834e+04 -1.49680e+04 -1.22594e+05 3.09599e+04 -9.16344e+04 Temperature Pressure (bar) Constr. rmsd 3.03225e+02 -1.35333e+01 2.01585e-04 DD step 93444999 load imb.: force 19.4% Step Time Lambda 93445000 1868900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14499e+03 1.20075e+04 3.28107e+01 4.78259e+01 -8.95588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42672e+04 -1.51622e+04 -1.23755e+05 3.03064e+04 -9.34487e+04 Temperature Pressure (bar) Constr. rmsd 2.96824e+02 3.22047e+01 1.86446e-04 DD step 93449999 load imb.: force 21.5% Step Time Lambda 93450000 1869000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08271e+03 1.18241e+04 1.45384e+01 3.83700e+01 -8.90629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44282e+04 -1.49269e+04 -1.23458e+05 3.06363e+04 -9.28220e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 -2.58225e+01 1.96466e-04 DD step 93454999 load imb.: force 23.1% Step Time Lambda 93455000 1869100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01109e+03 1.20542e+04 2.35450e+01 6.25915e+01 -8.92018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39347e+04 -1.51610e+04 -1.23146e+05 3.05660e+04 -9.25800e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 2.14717e+01 2.12706e-04 DD step 93459999 load imb.: force 20.8% Step Time Lambda 93460000 1869200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90462e+03 1.20199e+04 1.14137e+01 5.82468e+01 -8.91179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42529e+04 -1.50004e+04 -1.23377e+05 3.07941e+04 -9.25829e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 5.99324e+01 2.06552e-04 DD step 93464999 load imb.: force 21.1% Step Time Lambda 93465000 1869300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03696e+03 1.17257e+04 1.89413e+01 5.74208e+01 -8.88187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33990e+04 -1.48721e+04 -1.22251e+05 3.12222e+04 -9.10286e+04 Temperature Pressure (bar) Constr. rmsd 3.05794e+02 -2.03981e+01 2.06462e-04 DD step 93469999 load imb.: force 22.2% Step Time Lambda 93470000 1869400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23910e+03 1.19591e+04 1.71760e+01 6.23894e+01 -8.93220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38227e+04 -1.51303e+04 -1.22997e+05 3.05802e+04 -9.24170e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 -8.88210e+01 1.99887e-04 DD step 93474999 load imb.: force 20.5% Step Time Lambda 93475000 1869500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92265e+03 1.19262e+04 1.92473e+01 8.94566e+01 -8.89191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35265e+04 -1.50389e+04 -1.22527e+05 3.06172e+04 -9.19097e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -5.38644e+01 1.89781e-04 DD step 93479999 load imb.: force 20.8% Step Time Lambda 93480000 1869600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12371e+03 1.19056e+04 1.76289e+01 5.55983e+01 -8.96738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35061e+04 -1.48984e+04 -1.22976e+05 3.08248e+04 -9.21510e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 -5.39767e+01 2.04398e-04 DD step 93484999 load imb.: force 19.3% Step Time Lambda 93485000 1869700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00157e+03 1.19673e+04 6.27821e+00 6.73901e+01 -8.94551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38186e+04 -1.49338e+04 -1.23165e+05 3.08251e+04 -9.23398e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 -5.22113e+01 1.84845e-04 DD step 93489999 load imb.: force 25.1% Step Time Lambda 93490000 1869800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02959e+03 1.17791e+04 2.24197e+01 6.53039e+01 -8.92424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47807e+04 -1.51444e+04 -1.24271e+05 3.08122e+04 -9.34589e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 2.04105e+01 1.96157e-04 DD step 93494999 load imb.: force 22.4% Step Time Lambda 93495000 1869900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07398e+03 1.18745e+04 2.28387e+01 5.24980e+01 -8.97546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38141e+04 -1.50405e+04 -1.23585e+05 3.07165e+04 -9.28689e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 -6.24707e+01 2.03689e-04 DD step 93499999 load imb.: force 20.6% Step Time Lambda 93500000 1870000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18976e+03 1.16691e+04 1.17494e+01 5.65378e+01 -8.95616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38327e+04 -1.49925e+04 -1.23460e+05 3.05379e+04 -9.29216e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 4.96256e+01 2.03517e-04 DD step 93504999 load imb.: force 22.1% Step Time Lambda 93505000 1870100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98616e+03 1.18652e+04 1.97617e+01 7.04970e+01 -8.93824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35353e+04 -1.48989e+04 -1.22875e+05 3.04836e+04 -9.23914e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 -2.70457e+01 1.96685e-04 DD step 93509999 load imb.: force 21.5% Step Time Lambda 93510000 1870200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15804e+03 1.19858e+04 9.94407e+00 7.50373e+01 -8.99305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40574e+04 -1.49585e+04 -1.23718e+05 3.07581e+04 -9.29595e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 -6.13749e+01 1.88806e-04 DD step 93514999 load imb.: force 20.0% Step Time Lambda 93515000 1870300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02604e+03 1.19575e+04 1.88236e+01 5.30430e+01 -8.87883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41058e+04 -1.50472e+04 -1.22886e+05 3.06148e+04 -9.22712e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 1.35252e+02 1.84396e-04 DD step 93519999 load imb.: force 24.2% Step Time Lambda 93520000 1870400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05259e+03 1.18018e+04 1.26026e+01 6.44584e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40200e+04 -1.50375e+04 -1.23273e+05 3.08445e+04 -9.24280e+04 Temperature Pressure (bar) Constr. rmsd 3.02095e+02 -2.90506e+01 1.97952e-04 DD step 93524999 load imb.: force 19.6% Step Time Lambda 93525000 1870500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10212e+03 1.17564e+04 8.62791e+00 7.87397e+01 -8.94899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36970e+04 -1.49192e+04 -1.23160e+05 3.08876e+04 -9.22726e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 1.34065e+02 1.96999e-04 DD step 93529999 load imb.: force 23.2% Step Time Lambda 93530000 1870600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23078e+03 1.17655e+04 2.09253e+01 6.12459e+01 -8.95093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36434e+04 -1.50497e+04 -1.23124e+05 3.05506e+04 -9.25732e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 6.94691e+01 2.00004e-04 DD step 93534999 load imb.: force 20.7% Step Time Lambda 93535000 1870700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02504e+03 1.18932e+04 2.37207e+01 5.68885e+01 -8.90693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40616e+04 -1.50209e+04 -1.23153e+05 3.03247e+04 -9.28283e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 -3.74529e+01 1.89777e-04 DD step 93539999 load imb.: force 20.8% Step Time Lambda 93540000 1870800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99399e+03 1.20422e+04 3.08800e+01 7.23001e+01 -8.92816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37655e+04 -1.49338e+04 -1.22842e+05 3.04127e+04 -9.24288e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 -3.84859e+01 1.99816e-04 DD step 93544999 load imb.: force 20.0% Step Time Lambda 93545000 1870900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36266e+03 1.19056e+04 9.09948e+00 5.36672e+01 -8.98841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39550e+04 -1.50661e+04 -1.23574e+05 3.04460e+04 -9.31282e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 -8.67862e+01 1.87691e-04 DD step 93549999 load imb.: force 21.9% Step Time Lambda 93550000 1871000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16215e+03 1.21083e+04 1.79895e+01 6.99298e+01 -8.88581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40991e+04 -1.52259e+04 -1.22825e+05 3.06404e+04 -9.21843e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 -9.85094e+01 1.97970e-04 DD step 93554999 load imb.: force 19.6% Step Time Lambda 93555000 1871100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01388e+03 1.19431e+04 2.96839e+01 4.70975e+01 -8.93812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37468e+04 -1.49290e+04 -1.23023e+05 3.03270e+04 -9.26962e+04 Temperature Pressure (bar) Constr. rmsd 2.97026e+02 -1.36848e-01 1.96929e-04 DD step 93559999 load imb.: force 23.9% Step Time Lambda 93560000 1871200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05379e+03 1.17091e+04 1.10325e+01 4.53174e+01 -8.93179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39968e+04 -1.49482e+04 -1.23444e+05 3.05873e+04 -9.28564e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -5.39136e+01 1.88927e-04 DD step 93564999 load imb.: force 23.3% Step Time Lambda 93565000 1871300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25038e+03 1.17506e+04 1.11807e+01 5.31232e+01 -8.95568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39027e+04 -1.49417e+04 -1.23336e+05 3.05021e+04 -9.28339e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 7.04497e+00 2.04368e-04 DD step 93569999 load imb.: force 22.8% Step Time Lambda 93570000 1871400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89244e+03 1.19471e+04 2.66731e+01 4.62592e+01 -8.91575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40118e+04 -1.50114e+04 -1.23268e+05 3.07327e+04 -9.25355e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -3.19746e+01 2.05307e-04 DD step 93574999 load imb.: force 20.9% Step Time Lambda 93575000 1871500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06316e+03 1.20662e+04 9.45341e+00 6.32986e+01 -8.94538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39883e+04 -1.50284e+04 -1.23268e+05 3.08451e+04 -9.24234e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 1.41190e+01 1.95426e-04 DD step 93579999 load imb.: force 25.6% Step Time Lambda 93580000 1871600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99329e+03 1.18332e+04 1.12501e+01 5.63992e+01 -8.94529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36901e+04 -1.48353e+04 -1.23084e+05 3.06624e+04 -9.24218e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 3.94702e+00 1.93275e-04 DD step 93584999 load imb.: force 23.2% Step Time Lambda 93585000 1871700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95596e+03 1.18333e+04 2.05466e+01 7.09624e+01 -8.94660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39669e+04 -1.48893e+04 -1.23441e+05 3.08170e+04 -9.26244e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 3.20415e+00 1.88047e-04 DD step 93589999 load imb.: force 22.3% Step Time Lambda 93590000 1871800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97511e+03 1.17828e+04 9.72482e+00 4.64180e+01 -8.94108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32086e+04 -1.48616e+04 -1.22667e+05 3.07762e+04 -9.18907e+04 Temperature Pressure (bar) Constr. rmsd 3.01426e+02 -1.58441e+01 1.91789e-04 DD step 93594999 load imb.: force 21.5% Step Time Lambda 93595000 1871900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12161e+03 1.19241e+04 1.22204e+01 5.06415e+01 -8.94363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37220e+04 -1.51358e+04 -1.23186e+05 3.11082e+04 -9.20773e+04 Temperature Pressure (bar) Constr. rmsd 3.04678e+02 -8.77345e+00 1.92447e-04 DD step 93599999 load imb.: force 22.3% Step Time Lambda 93600000 1872000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09356e+03 1.18743e+04 1.82078e+01 3.84816e+01 -8.94395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39462e+04 -1.50347e+04 -1.23396e+05 3.01365e+04 -9.32594e+04 Temperature Pressure (bar) Constr. rmsd 2.95160e+02 -3.20286e+01 1.86219e-04 DD step 93604999 load imb.: force 19.9% Step Time Lambda 93605000 1872100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07941e+03 1.17385e+04 1.83453e+01 7.12918e+01 -8.92012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37886e+04 -1.50205e+04 -1.23103e+05 3.04331e+04 -9.26696e+04 Temperature Pressure (bar) Constr. rmsd 2.98065e+02 -2.33545e+01 1.94770e-04 DD step 93609999 load imb.: force 19.8% Step Time Lambda 93610000 1872200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06292e+03 1.18207e+04 2.31900e+01 9.15046e+01 -8.95798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39396e+04 -1.50172e+04 -1.23538e+05 3.07891e+04 -9.27492e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -7.38696e+01 1.87699e-04 DD step 93614999 load imb.: force 23.6% Step Time Lambda 93615000 1872300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05024e+03 1.16442e+04 1.42979e+01 7.55681e+01 -8.93961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39038e+04 -1.48806e+04 -1.23396e+05 3.08029e+04 -9.25933e+04 Temperature Pressure (bar) Constr. rmsd 3.01687e+02 9.15358e+01 1.97362e-04 DD step 93619999 load imb.: force 20.7% Step Time Lambda 93620000 1872400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87015e+03 1.17945e+04 1.37995e+01 7.36627e+01 -8.89365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38625e+04 -1.50852e+04 -1.23132e+05 3.05296e+04 -9.26025e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 -8.49844e+01 2.09115e-04 DD step 93624999 load imb.: force 22.7% Step Time Lambda 93625000 1872500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20417e+03 1.19667e+04 1.37024e+01 6.09645e+01 -8.92960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42609e+04 -1.50498e+04 -1.23361e+05 3.04020e+04 -9.29591e+04 Temperature Pressure (bar) Constr. rmsd 2.97761e+02 2.34300e+01 1.97833e-04 DD step 93629999 load imb.: force 22.1% Step Time Lambda 93630000 1872600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94937e+03 1.19689e+04 2.14835e+01 5.86751e+01 -8.96996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32799e+04 -1.50358e+04 -1.23017e+05 3.08009e+04 -9.22160e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 -1.01703e+02 2.09028e-04 DD step 93634999 load imb.: force 20.8% Step Time Lambda 93635000 1872700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16494e+03 1.18199e+04 1.44088e+01 4.39489e+01 -8.97402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38417e+04 -1.50033e+04 -1.23542e+05 3.09474e+04 -9.25946e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 7.40459e+01 2.23093e-04 DD step 93639999 load imb.: force 22.8% Step Time Lambda 93640000 1872800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99030e+03 1.18275e+04 1.92499e+01 4.17241e+01 -8.92083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39431e+04 -1.49433e+04 -1.23216e+05 3.08448e+04 -9.23712e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 7.56731e+01 2.01586e-04 DD step 93644999 load imb.: force 22.1% Step Time Lambda 93645000 1872900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85367e+03 1.17170e+04 2.92405e+01 5.15443e+01 -8.95081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35651e+04 -1.49923e+04 -1.23414e+05 3.05090e+04 -9.29050e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 -4.00268e+00 1.90345e-04 DD step 93649999 load imb.: force 20.4% Step Time Lambda 93650000 1873000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08366e+03 1.20855e+04 1.62455e+01 4.96066e+01 -8.93266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45921e+04 -1.50898e+04 -1.23774e+05 3.06538e+04 -9.31198e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 4.72313e+01 1.96174e-04 DD step 93654999 load imb.: force 21.1% Step Time Lambda 93655000 1873100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09695e+03 1.19020e+04 8.64291e+00 6.35122e+01 -8.91681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41039e+04 -1.50786e+04 -1.23280e+05 3.07075e+04 -9.25720e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 1.88363e+00 1.86086e-04 DD step 93659999 load imb.: force 22.7% Step Time Lambda 93660000 1873200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18124e+03 1.19226e+04 1.89428e+01 6.96481e+01 -8.97018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43907e+04 -1.50400e+04 -1.23940e+05 3.06060e+04 -9.33342e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 -2.05196e+01 1.88099e-04 DD step 93664999 load imb.: force 23.8% Step Time Lambda 93665000 1873300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14744e+03 1.18060e+04 1.61148e+01 8.19346e+01 -8.91474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39857e+04 -1.50936e+04 -1.23175e+05 3.05794e+04 -9.25958e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 1.47081e+01 1.88198e-04 DD step 93669999 load imb.: force 21.7% Step Time Lambda 93670000 1873400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24125e+03 1.18575e+04 1.43717e+01 7.01883e+01 -9.00629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38195e+04 -1.50195e+04 -1.23719e+05 3.08420e+04 -9.28766e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 2.28493e+01 1.97456e-04 DD step 93674999 load imb.: force 21.3% Step Time Lambda 93675000 1873500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03521e+03 1.16275e+04 1.95011e+01 6.06397e+01 -8.93844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44073e+04 -1.49045e+04 -1.23953e+05 3.03494e+04 -9.36040e+04 Temperature Pressure (bar) Constr. rmsd 2.97246e+02 6.52460e+01 2.02965e-04 DD step 93679999 load imb.: force 21.2% Step Time Lambda 93680000 1873600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16040e+03 1.16470e+04 2.53056e+01 4.72555e+01 -8.95825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34503e+04 -1.49553e+04 -1.23108e+05 3.12814e+04 -9.18268e+04 Temperature Pressure (bar) Constr. rmsd 3.06374e+02 1.38052e+01 2.12381e-04 DD step 93684999 load imb.: force 19.5% Step Time Lambda 93685000 1873700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16152e+03 1.19310e+04 1.84043e+01 4.47016e+01 -8.93377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32999e+04 -1.51066e+04 -1.22589e+05 3.03543e+04 -9.22342e+04 Temperature Pressure (bar) Constr. rmsd 2.97293e+02 -4.44813e+01 1.82278e-04 DD step 93689999 load imb.: force 24.5% Step Time Lambda 93690000 1873800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02660e+03 1.19169e+04 1.22584e+01 4.65797e+01 -8.93353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42439e+04 -1.49836e+04 -1.23560e+05 3.06707e+04 -9.28897e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 7.12741e+01 1.96457e-04 Writing checkpoint, step 93692895 at Fri Apr 3 17:23:43 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Fri Apr 3 18:55:47 2015 Host: nid00433 pid: 4581 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 1650 1651 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 1644 1650 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.59 nm Y 3.17 nm Z 3.08 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.587 nm atoms separated by up to 5 constraints (-rcon) 1.587 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.76 Y 0.38 Z 0.39 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 93692895: 142 148 156 131 131 158 146 137 126 153 158 134 139 161 159 136 134 150 149 136 134 160 154 137 140 153 152 139 147 148 154 130 Grid: 4 x 5 x 5 cells Initial temperature: 299.105 K Started mdrun on node 0 Fri Apr 3 18:55:48 2015 Step Time Lambda 93692895 1873857.90000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27040e+03 1.17803e+04 1.42987e+01 4.94531e+01 -8.89391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39403e+04 -1.50976e+04 -1.22863e+05 3.05273e+04 -9.23352e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 6.04448e+01 0.00000e+00 DD step 93692899 load imb.: force 23.8% DD step 93694999 load imb.: force 20.1% Step Time Lambda 93695000 1873900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14185e+03 1.19659e+04 1.02278e+01 5.64603e+01 -8.93829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40007e+04 -1.50302e+04 -1.23239e+05 3.11162e+04 -9.21232e+04 Temperature Pressure (bar) Constr. rmsd 3.04756e+02 5.57600e+01 2.08400e-04 DD step 93699999 load imb.: force 22.1% Step Time Lambda 93700000 1874000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08220e+03 1.18685e+04 1.24933e+01 6.07603e+01 -8.90789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41848e+04 -1.51201e+04 -1.23360e+05 3.04100e+04 -9.29498e+04 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 6.01072e+01 1.91382e-04 DD step 93704999 load imb.: force 26.0% Step Time Lambda 93705000 1874100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93596e+03 1.19377e+04 2.12210e+01 6.91549e+01 -8.90184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39659e+04 -1.49088e+04 -1.22929e+05 3.05548e+04 -9.23742e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 1.41864e+01 1.89631e-04 DD step 93709999 load imb.: force 22.6% Step Time Lambda 93710000 1874200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07980e+03 1.16963e+04 1.95512e+01 7.70192e+01 -8.93483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37477e+04 -1.49369e+04 -1.23160e+05 3.07780e+04 -9.23822e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 5.07814e+01 1.97301e-04 DD step 93714999 load imb.: force 21.3% Step Time Lambda 93715000 1874300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94185e+03 1.18550e+04 1.06942e+01 4.88337e+01 -8.90633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40999e+04 -1.48967e+04 -1.23203e+05 3.06795e+04 -9.25240e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 2.30245e+00 1.99153e-04 DD step 93719999 load imb.: force 23.5% Step Time Lambda 93720000 1874400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11086e+03 1.19085e+04 2.06323e+01 3.78701e+01 -8.92216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43651e+04 -1.51752e+04 -1.23684e+05 3.07742e+04 -9.29098e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 2.30992e+01 2.01116e-04 DD step 93724999 load imb.: force 19.7% Step Time Lambda 93725000 1874500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93489e+03 1.18406e+04 2.81588e+01 6.10890e+01 -8.94811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37682e+04 -1.49817e+04 -1.23366e+05 3.02202e+04 -9.31461e+04 Temperature Pressure (bar) Constr. rmsd 2.95980e+02 4.61058e+00 1.89465e-04 DD step 93729999 load imb.: force 21.0% Step Time Lambda 93730000 1874600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84226e+03 1.18863e+04 1.85742e+01 5.68703e+01 -8.93457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40374e+04 -1.49985e+04 -1.23578e+05 3.07097e+04 -9.28679e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 -2.49772e+01 1.95747e-04 DD step 93734999 load imb.: force 19.5% Step Time Lambda 93735000 1874700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17923e+03 1.19958e+04 3.00897e+01 6.44650e+01 -8.92566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37171e+04 -1.49944e+04 -1.22698e+05 3.07515e+04 -9.19470e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 -2.64039e+01 1.99663e-04 DD step 93739999 load imb.: force 20.5% Step Time Lambda 93740000 1874800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10259e+03 1.20740e+04 2.01382e+01 6.63836e+01 -8.90248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43568e+04 -1.51211e+04 -1.23240e+05 3.01638e+04 -9.30757e+04 Temperature Pressure (bar) Constr. rmsd 2.95427e+02 2.32841e+01 1.81468e-04 DD step 93744999 load imb.: force 21.2% Step Time Lambda 93745000 1874900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98954e+03 1.19776e+04 1.39807e+01 6.42322e+01 -8.91462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39798e+04 -1.50970e+04 -1.23178e+05 3.05790e+04 -9.25987e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 5.60957e+01 1.90013e-04 DD step 93749999 load imb.: force 20.9% Step Time Lambda 93750000 1875000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19590e+03 1.16512e+04 1.56286e+01 6.14478e+01 -8.89977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40287e+04 -1.49326e+04 -1.23035e+05 3.06538e+04 -9.23810e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 7.36623e+00 1.92963e-04 DD step 93754999 load imb.: force 20.9% Step Time Lambda 93755000 1875100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02299e+03 1.21783e+04 1.91990e+01 3.92120e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47745e+04 -1.50594e+04 -1.23878e+05 3.09684e+04 -9.29100e+04 Temperature Pressure (bar) Constr. rmsd 3.03308e+02 3.73994e+01 2.12756e-04 DD step 93759999 load imb.: force 21.8% Step Time Lambda 93760000 1875200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99661e+03 1.19219e+04 4.26950e+01 4.76246e+01 -8.91539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40478e+04 -1.50733e+04 -1.23266e+05 3.04831e+04 -9.27831e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 2.46040e+00 1.99465e-04 DD step 93764999 load imb.: force 20.8% Step Time Lambda 93765000 1875300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02983e+03 1.15762e+04 1.26980e+01 6.06962e+01 -8.92237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33012e+04 -1.49056e+04 -1.22751e+05 3.02926e+04 -9.24584e+04 Temperature Pressure (bar) Constr. rmsd 2.96689e+02 3.24224e+01 1.95793e-04 DD step 93769999 load imb.: force 21.2% Step Time Lambda 93770000 1875400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15519e+03 1.18290e+04 6.53886e+00 5.05416e+01 -8.95378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37410e+04 -1.51023e+04 -1.23340e+05 3.07654e+04 -9.25744e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 -7.24321e+00 1.87639e-04 DD step 93774999 load imb.: force 20.6% Step Time Lambda 93775000 1875500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99551e+03 1.17087e+04 1.71987e+01 6.61043e+01 -8.96023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36230e+04 -1.48336e+04 -1.23271e+05 3.01631e+04 -9.31083e+04 Temperature Pressure (bar) Constr. rmsd 2.95421e+02 -7.50647e+01 1.89423e-04 DD step 93779999 load imb.: force 22.4% Step Time Lambda 93780000 1875600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23213e+03 1.18510e+04 1.96794e+01 3.49600e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39505e+04 -1.50112e+04 -1.23056e+05 3.07278e+04 -9.23280e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 8.57770e+01 1.93843e-04 DD step 93784999 load imb.: force 21.9% Step Time Lambda 93785000 1875700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84577e+03 1.18517e+04 1.58037e+01 5.47756e+01 -8.88107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44017e+04 -1.49140e+04 -1.23358e+05 3.06492e+04 -9.27092e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 9.04660e+01 2.05645e-04 DD step 93789999 load imb.: force 20.6% Step Time Lambda 93790000 1875800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03430e+03 1.17591e+04 1.74554e+01 8.26195e+01 -8.92684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41274e+04 -1.50136e+04 -1.23516e+05 3.03068e+04 -9.32091e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 8.20492e+01 1.83639e-04 DD step 93794999 load imb.: force 22.6% Step Time Lambda 93795000 1875900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03214e+03 1.19662e+04 2.29037e+01 6.11975e+01 -8.95081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42259e+04 -1.50216e+04 -1.23673e+05 3.04480e+04 -9.32250e+04 Temperature Pressure (bar) Constr. rmsd 2.98211e+02 -2.92381e+01 2.00330e-04 DD step 93799999 load imb.: force 25.7% Step Time Lambda 93800000 1876000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11044e+03 1.18927e+04 1.43332e+01 4.53796e+01 -8.92702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36028e+04 -1.49373e+04 -1.22747e+05 3.11754e+04 -9.15720e+04 Temperature Pressure (bar) Constr. rmsd 3.05335e+02 4.31302e+01 2.00585e-04 DD step 93804999 load imb.: force 22.8% Step Time Lambda 93805000 1876100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85455e+03 1.18423e+04 1.32441e+01 6.25173e+01 -8.94756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42068e+04 -1.50101e+04 -1.23920e+05 3.04083e+04 -9.35116e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 4.27285e+01 2.05739e-04 DD step 93809999 load imb.: force 21.6% Step Time Lambda 93810000 1876200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07814e+03 1.19458e+04 1.07165e+01 4.96770e+01 -8.91031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45113e+04 -1.50937e+04 -1.23624e+05 3.04528e+04 -9.31710e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 1.58096e+01 1.87769e-04 DD step 93814999 load imb.: force 23.8% Step Time Lambda 93815000 1876300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05010e+03 1.17462e+04 1.02892e+01 5.87437e+01 -8.91878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38451e+04 -1.49789e+04 -1.23146e+05 3.06933e+04 -9.24531e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 5.60539e+01 1.94394e-04 DD step 93819999 load imb.: force 22.6% Step Time Lambda 93820000 1876400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04966e+03 1.18479e+04 1.46047e+01 5.73527e+01 -8.89267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.49308e+04 -1.23092e+05 3.08297e+04 -9.22620e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 5.34468e+01 2.01416e-04 DD step 93824999 load imb.: force 21.4% Step Time Lambda 93825000 1876500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17507e+03 1.18851e+04 1.61048e+01 6.21355e+01 -8.90470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43062e+04 -1.51311e+04 -1.23346e+05 3.06075e+04 -9.27384e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -2.89376e+01 2.01674e-04 DD step 93829999 load imb.: force 21.4% Step Time Lambda 93830000 1876600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01273e+03 1.18789e+04 2.20391e+01 5.26453e+01 -8.94864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39210e+04 -1.52055e+04 -1.23647e+05 3.06333e+04 -9.30133e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -4.87932e+01 1.93504e-04 DD step 93834999 load imb.: force 21.9% Step Time Lambda 93835000 1876700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06116e+03 1.19848e+04 6.87184e+00 6.91383e+01 -8.88458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.50834e+04 -1.23135e+05 3.00982e+04 -9.30367e+04 Temperature Pressure (bar) Constr. rmsd 2.94785e+02 1.06018e+01 1.91467e-04 DD step 93839999 load imb.: force 22.5% Step Time Lambda 93840000 1876800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12751e+03 1.19222e+04 3.28550e+01 5.44260e+01 -8.89641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41648e+04 -1.49300e+04 -1.22922e+05 3.06506e+04 -9.22713e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 1.41447e+00 1.87960e-04 DD step 93844999 load imb.: force 21.8% Step Time Lambda 93845000 1876900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07136e+03 1.19057e+04 2.17463e+01 5.76645e+01 -8.87154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46086e+04 -1.50022e+04 -1.23270e+05 3.03529e+04 -9.29169e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 2.94818e+01 2.06491e-04 DD step 93849999 load imb.: force 22.2% Step Time Lambda 93850000 1877000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81903e+03 1.19827e+04 2.54742e+01 7.06241e+01 -8.91699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41381e+04 -1.50587e+04 -1.23469e+05 3.05228e+04 -9.29462e+04 Temperature Pressure (bar) Constr. rmsd 2.98943e+02 9.01443e+00 1.84174e-04 DD step 93854999 load imb.: force 23.7% Step Time Lambda 93855000 1877100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04215e+03 1.18319e+04 2.97451e+01 7.94028e+01 -8.90857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36721e+04 -1.48831e+04 -1.22658e+05 3.04130e+04 -9.22449e+04 Temperature Pressure (bar) Constr. rmsd 2.97868e+02 1.50858e+01 1.95603e-04 DD step 93859999 load imb.: force 22.0% Step Time Lambda 93860000 1877200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99574e+03 1.19185e+04 1.57003e+01 6.66834e+01 -8.95777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30348e+04 -1.48836e+04 -1.22499e+05 3.04664e+04 -9.20331e+04 Temperature Pressure (bar) Constr. rmsd 2.98391e+02 -9.24653e+01 1.86497e-04 DD step 93864999 load imb.: force 21.1% Step Time Lambda 93865000 1877300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01865e+03 1.19193e+04 2.06009e+01 7.43027e+01 -8.96409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.51023e+04 -1.23781e+05 3.06815e+04 -9.30999e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 3.56211e+01 1.91498e-04 DD step 93869999 load imb.: force 18.6% Step Time Lambda 93870000 1877400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18286e+03 1.18592e+04 9.52206e+00 6.02211e+01 -8.94337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37415e+04 -1.51184e+04 -1.23182e+05 3.05782e+04 -9.26037e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 -3.10468e+01 2.03755e-04 DD step 93874999 load imb.: force 21.4% Step Time Lambda 93875000 1877500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99180e+03 1.17691e+04 8.47037e+00 5.17131e+01 -8.92482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36120e+04 -1.50042e+04 -1.23043e+05 3.05524e+04 -9.24908e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -5.29660e+01 2.01184e-04 DD step 93879999 load imb.: force 21.7% Step Time Lambda 93880000 1877600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03566e+03 1.18870e+04 1.35211e+01 5.38861e+01 -8.95543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35622e+04 -1.51268e+04 -1.23253e+05 3.02364e+04 -9.30168e+04 Temperature Pressure (bar) Constr. rmsd 2.96139e+02 -5.70539e+01 1.99422e-04 DD step 93884999 load imb.: force 22.1% Step Time Lambda 93885000 1877700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02076e+03 1.19077e+04 6.51891e+00 6.24153e+01 -8.88335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44856e+04 -1.50579e+04 -1.23380e+05 3.05903e+04 -9.27893e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 -3.33659e+01 1.93266e-04 DD step 93889999 load imb.: force 20.9% Step Time Lambda 93890000 1877800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09660e+03 1.18006e+04 2.65214e+01 5.49142e+01 -8.93323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37428e+04 -1.49765e+04 -1.23073e+05 3.07668e+04 -9.23061e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 3.08719e+01 2.05330e-04 DD step 93894999 load imb.: force 23.4% Step Time Lambda 93895000 1877900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19903e+03 1.18282e+04 2.86676e+01 9.28839e+01 -8.89721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41202e+04 -1.51398e+04 -1.23083e+05 3.04782e+04 -9.26051e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 -6.58639e+00 1.97165e-04 DD step 93899999 load imb.: force 23.6% Step Time Lambda 93900000 1878000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08002e+03 1.19917e+04 3.28131e+01 5.30443e+01 -8.93793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44993e+04 -1.51345e+04 -1.23855e+05 3.05338e+04 -9.33216e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 -1.54419e+01 2.00342e-04 DD step 93904999 load imb.: force 19.6% Step Time Lambda 93905000 1878100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06344e+03 1.18646e+04 2.63987e+01 7.61401e+01 -8.92332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35444e+04 -1.49256e+04 -1.22673e+05 3.05059e+04 -9.21668e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 -2.78279e+01 1.88088e-04 DD step 93909999 load imb.: force 23.2% Step Time Lambda 93910000 1878200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09703e+03 1.19855e+04 2.01316e+01 5.96594e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41783e+04 -1.50597e+04 -1.23222e+05 3.05073e+04 -9.27149e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 1.09707e+01 1.89374e-04 DD step 93914999 load imb.: force 20.1% Step Time Lambda 93915000 1878300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94850e+03 1.18961e+04 2.56292e+01 6.90271e+01 -8.90152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42235e+04 -1.49361e+04 -1.23235e+05 3.02971e+04 -9.29384e+04 Temperature Pressure (bar) Constr. rmsd 2.96733e+02 -5.37342e+01 1.94912e-04 DD step 93919999 load imb.: force 23.6% Step Time Lambda 93920000 1878400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11615e+03 1.20263e+04 2.22974e+01 6.55129e+01 -8.96131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39878e+04 -1.52045e+04 -1.23575e+05 3.02710e+04 -9.33042e+04 Temperature Pressure (bar) Constr. rmsd 2.96477e+02 3.58453e+01 1.77969e-04 DD step 93924999 load imb.: force 21.3% Step Time Lambda 93925000 1878500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14118e+03 1.18482e+04 2.74088e+01 4.67407e+01 -8.91987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36081e+04 -1.48844e+04 -1.22628e+05 3.04880e+04 -9.21396e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 4.01081e+01 2.07521e-04 DD step 93929999 load imb.: force 23.3% Step Time Lambda 93930000 1878600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88941e+03 1.20531e+04 1.43421e+01 6.12590e+01 -8.87110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39266e+04 -1.48579e+04 -1.22477e+05 3.03042e+04 -9.21731e+04 Temperature Pressure (bar) Constr. rmsd 2.96803e+02 -5.04998e+00 1.94388e-04 DD step 93934999 load imb.: force 21.4% Step Time Lambda 93935000 1878700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98409e+03 1.18419e+04 1.39122e+01 6.25720e+01 -8.87874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43729e+04 -1.51227e+04 -1.23381e+05 3.07643e+04 -9.26163e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 5.40365e+01 1.86518e-04 DD step 93939999 load imb.: force 22.7% Step Time Lambda 93940000 1878800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98905e+03 1.20620e+04 1.07945e+01 6.95850e+01 -8.91115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39443e+04 -1.51138e+04 -1.23038e+05 3.09988e+04 -9.20394e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 3.32349e+01 1.97479e-04 DD step 93944999 load imb.: force 22.6% Step Time Lambda 93945000 1878900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05899e+03 1.19199e+04 6.96040e+00 4.94769e+01 -8.91620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42258e+04 -1.50816e+04 -1.23434e+05 3.07381e+04 -9.26961e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 5.49886e+01 2.06984e-04 DD step 93949999 load imb.: force 25.0% Step Time Lambda 93950000 1879000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10186e+03 1.18174e+04 1.52572e+01 7.06889e+01 -8.94482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38578e+04 -1.49625e+04 -1.23263e+05 3.04133e+04 -9.28501e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 -4.86754e+01 1.97705e-04 DD step 93954999 load imb.: force 24.1% Step Time Lambda 93955000 1879100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99527e+03 1.19366e+04 2.21340e+01 6.98715e+01 -8.87775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42306e+04 -1.49593e+04 -1.22944e+05 3.07034e+04 -9.22402e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -2.66230e+01 2.04761e-04 DD step 93959999 load imb.: force 20.9% Step Time Lambda 93960000 1879200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96181e+03 1.20127e+04 2.95620e+01 5.17595e+01 -8.93001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42199e+04 -1.50271e+04 -1.23491e+05 3.04124e+04 -9.30789e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 -1.09435e+02 1.91900e-04 DD step 93964999 load imb.: force 21.3% Step Time Lambda 93965000 1879300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92237e+03 1.18808e+04 9.45891e+00 5.35629e+01 -8.88516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41138e+04 -1.48529e+04 -1.22952e+05 3.07563e+04 -9.21958e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 -2.77688e+01 1.91303e-04 DD step 93969999 load imb.: force 21.7% Step Time Lambda 93970000 1879400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17877e+03 1.17840e+04 1.56113e+01 6.21251e+01 -8.94043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33690e+04 -1.49704e+04 -1.22703e+05 3.07885e+04 -9.19146e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 -2.03692e+01 2.02953e-04 DD step 93974999 load imb.: force 24.4% Step Time Lambda 93975000 1879500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13430e+03 1.18898e+04 2.25400e+01 4.85820e+01 -8.96417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40696e+04 -1.50450e+04 -1.23661e+05 3.07685e+04 -9.28925e+04 Temperature Pressure (bar) Constr. rmsd 3.01350e+02 1.31905e+01 2.08138e-04 DD step 93979999 load imb.: force 22.7% Step Time Lambda 93980000 1879600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16519e+03 1.19098e+04 2.00788e+01 5.37008e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38529e+04 -1.51105e+04 -1.22903e+05 3.06549e+04 -9.22476e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -1.36704e+01 1.95958e-04 DD step 93984999 load imb.: force 20.7% Step Time Lambda 93985000 1879700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21368e+03 1.19004e+04 9.05234e+00 7.14483e+01 -8.96836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38946e+04 -1.50570e+04 -1.23441e+05 3.06931e+04 -9.27475e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -2.72248e+01 1.90005e-04 DD step 93989999 load imb.: force 22.0% Step Time Lambda 93990000 1879800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91569e+03 1.20108e+04 3.22990e+01 6.79976e+01 -8.92856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36382e+04 -1.49791e+04 -1.22876e+05 3.07257e+04 -9.21503e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 -3.85716e+00 2.01676e-04 DD step 93994999 load imb.: force 21.8% Step Time Lambda 93995000 1879900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93501e+03 1.22874e+04 2.46143e+01 7.67774e+01 -8.93416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43308e+04 -1.51719e+04 -1.23521e+05 3.08427e+04 -9.26778e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 5.78004e+01 1.93898e-04 DD step 93999999 load imb.: force 21.2% Step Time Lambda 94000000 1880000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97009e+03 1.18999e+04 1.60053e+01 3.79769e+01 -8.90351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37393e+04 -1.49862e+04 -1.22837e+05 3.05870e+04 -9.22497e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -3.89272e+01 2.00474e-04 DD step 94004999 load imb.: force 22.4% Step Time Lambda 94005000 1880100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17369e+03 1.17163e+04 1.62765e+01 6.45701e+01 -8.92555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41853e+04 -1.51076e+04 -1.23578e+05 3.06995e+04 -9.28781e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -7.07196e+01 1.93143e-04 DD step 94009999 load imb.: force 20.3% Step Time Lambda 94010000 1880200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06333e+03 1.18542e+04 1.52625e+01 4.95959e+01 -8.96819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40394e+04 -1.50516e+04 -1.23790e+05 3.11560e+04 -9.26345e+04 Temperature Pressure (bar) Constr. rmsd 3.05145e+02 3.08556e+01 2.00056e-04 DD step 94014999 load imb.: force 25.5% Step Time Lambda 94015000 1880300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04221e+03 1.18212e+04 2.36136e+01 5.70625e+01 -8.96008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36245e+04 -1.49620e+04 -1.23243e+05 3.06111e+04 -9.26321e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 1.66441e+01 1.89905e-04 DD step 94019999 load imb.: force 22.3% Step Time Lambda 94020000 1880400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96578e+03 1.20226e+04 2.20891e+01 4.51925e+01 -8.95452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39242e+04 -1.51781e+04 -1.23592e+05 3.10739e+04 -9.25179e+04 Temperature Pressure (bar) Constr. rmsd 3.04341e+02 -3.37382e+01 2.06422e-04 DD step 94024999 load imb.: force 21.4% Step Time Lambda 94025000 1880500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93564e+03 1.20105e+04 2.52198e+01 5.40745e+01 -8.92169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45216e+04 -1.49809e+04 -1.23694e+05 3.02516e+04 -9.34424e+04 Temperature Pressure (bar) Constr. rmsd 2.96287e+02 -9.87769e+00 2.04445e-04 DD step 94029999 load imb.: force 21.5% Step Time Lambda 94030000 1880600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08638e+03 1.18320e+04 3.51801e+01 6.48790e+01 -8.91886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41094e+04 -1.49456e+04 -1.23225e+05 3.08190e+04 -9.24062e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 1.26211e+00 2.02475e-04 DD step 94034999 load imb.: force 25.2% Step Time Lambda 94035000 1880700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99582e+03 1.22662e+04 1.90229e+01 5.40385e+01 -8.90875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43894e+04 -1.53023e+04 -1.23444e+05 3.03846e+04 -9.30594e+04 Temperature Pressure (bar) Constr. rmsd 2.97590e+02 -1.52180e+00 2.03057e-04 DD step 94039999 load imb.: force 24.0% Step Time Lambda 94040000 1880800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06361e+03 1.17978e+04 9.03523e+00 5.57415e+01 -8.94803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.49570e+04 -1.23307e+05 3.01263e+04 -9.31805e+04 Temperature Pressure (bar) Constr. rmsd 2.95061e+02 -7.45779e+01 1.92929e-04 DD step 94044999 load imb.: force 24.9% Step Time Lambda 94045000 1880900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28362e+03 1.19910e+04 2.55831e+01 5.05255e+01 -8.92528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38387e+04 -1.50459e+04 -1.22787e+05 3.07188e+04 -9.20679e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -3.93471e+01 2.10802e-04 DD step 94049999 load imb.: force 22.1% Step Time Lambda 94050000 1881000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12077e+03 1.19109e+04 3.00797e+01 4.99464e+01 -8.91190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43286e+04 -1.51366e+04 -1.23472e+05 3.06289e+04 -9.28436e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 2.59454e+00 1.97418e-04 DD step 94054999 load imb.: force 19.6% Step Time Lambda 94055000 1881100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04978e+03 1.20143e+04 1.89469e+01 3.27358e+01 -8.88542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38329e+04 -1.51587e+04 -1.22730e+05 3.05953e+04 -9.21349e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 5.67285e+01 2.05023e-04 DD step 94059999 load imb.: force 20.5% Step Time Lambda 94060000 1881200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27188e+03 1.17293e+04 1.88520e+01 6.12775e+01 -8.94306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42174e+04 -1.50632e+04 -1.23630e+05 3.06935e+04 -9.29365e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -5.23951e+01 1.96308e-04 DD step 94064999 load imb.: force 23.1% Step Time Lambda 94065000 1881300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14541e+03 1.19691e+04 2.19767e+01 6.69971e+01 -8.91993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42848e+04 -1.51001e+04 -1.23381e+05 3.07615e+04 -9.26192e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 1.42958e+01 1.94333e-04 DD step 94069999 load imb.: force 19.4% Step Time Lambda 94070000 1881400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90046e+03 1.19640e+04 1.03581e+01 5.82312e+01 -8.93141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36688e+04 -1.49148e+04 -1.22965e+05 3.08297e+04 -9.21348e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 1.11370e+02 1.94542e-04 DD step 94074999 load imb.: force 25.2% Step Time Lambda 94075000 1881500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13649e+03 1.18171e+04 3.61295e+01 5.12864e+01 -8.92145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.49088e+04 -1.23059e+05 3.09314e+04 -9.21280e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 -3.30564e+01 1.95644e-04 DD step 94079999 load imb.: force 22.5% Step Time Lambda 94080000 1881600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93559e+03 1.20474e+04 1.53760e+01 6.01381e+01 -8.89262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40465e+04 -1.51052e+04 -1.23019e+05 3.05346e+04 -9.24849e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 2.17251e+01 1.90792e-04 DD step 94084999 load imb.: force 20.0% Step Time Lambda 94085000 1881700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88341e+03 1.19924e+04 1.73764e+01 5.04322e+01 -8.96302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41358e+04 -1.49741e+04 -1.23797e+05 3.03466e+04 -9.34499e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -6.86199e+01 1.80331e-04 DD step 94089999 load imb.: force 21.6% Step Time Lambda 94090000 1881800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13664e+03 1.19046e+04 2.29412e+01 7.13112e+01 -8.91942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39784e+04 -1.50186e+04 -1.23056e+05 3.10135e+04 -9.20422e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 8.41619e+00 2.07955e-04 DD step 94094999 load imb.: force 23.6% Step Time Lambda 94095000 1881900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96579e+03 1.18055e+04 1.18135e+01 5.77898e+01 -8.92089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36680e+04 -1.48134e+04 -1.22849e+05 3.08743e+04 -9.19751e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 4.67305e+01 1.87230e-04 DD step 94099999 load imb.: force 21.2% Step Time Lambda 94100000 1882000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94162e+03 1.19203e+04 2.09880e+01 8.86552e+01 -8.88658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40229e+04 -1.49559e+04 -1.22873e+05 3.03174e+04 -9.25557e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 -4.13912e+01 1.93242e-04 DD step 94104999 load imb.: force 22.7% Step Time Lambda 94105000 1882100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93481e+03 1.20483e+04 2.24567e+01 8.21743e+01 -8.95257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41388e+04 -1.51013e+04 -1.23678e+05 3.02141e+04 -9.34640e+04 Temperature Pressure (bar) Constr. rmsd 2.95920e+02 -1.08086e+01 1.84725e-04 DD step 94109999 load imb.: force 22.1% Step Time Lambda 94110000 1882200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12638e+03 1.18209e+04 1.61649e+01 4.87177e+01 -8.93959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37653e+04 -1.50191e+04 -1.23168e+05 3.02123e+04 -9.29559e+04 Temperature Pressure (bar) Constr. rmsd 2.95903e+02 2.06122e+00 1.92816e-04 DD step 94114999 load imb.: force 25.2% Step Time Lambda 94115000 1882300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78854e+03 1.19227e+04 2.24598e+01 3.62200e+01 -8.93014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39276e+04 -1.49616e+04 -1.23421e+05 3.05108e+04 -9.29098e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 4.23318e+01 2.01125e-04 DD step 94119999 load imb.: force 19.0% Step Time Lambda 94120000 1882400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06454e+03 1.18734e+04 2.56721e+01 5.59521e+01 -8.90511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38009e+04 -1.51728e+04 -1.23005e+05 3.03964e+04 -9.26089e+04 Temperature Pressure (bar) Constr. rmsd 2.97706e+02 -5.54211e+01 1.92451e-04 DD step 94124999 load imb.: force 22.6% Step Time Lambda 94125000 1882500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00390e+03 1.18282e+04 1.22163e+01 6.46294e+01 -8.94219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42804e+04 -1.50315e+04 -1.23825e+05 3.10928e+04 -9.27321e+04 Temperature Pressure (bar) Constr. rmsd 3.04526e+02 -6.49007e+00 2.08800e-04 DD step 94129999 load imb.: force 22.1% Step Time Lambda 94130000 1882600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31262e+03 1.18229e+04 1.30191e+01 7.50357e+01 -8.93888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36479e+04 -1.51493e+04 -1.22962e+05 3.08155e+04 -9.21468e+04 Temperature Pressure (bar) Constr. rmsd 3.01810e+02 -1.56678e+01 1.93394e-04 DD step 94134999 load imb.: force 21.2% Step Time Lambda 94135000 1882700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86456e+03 1.18807e+04 1.75671e+01 6.65021e+01 -8.95636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31666e+04 -1.47852e+04 -1.22686e+05 3.04496e+04 -9.22365e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 5.47753e+00 1.83090e-04 DD step 94139999 load imb.: force 23.3% Step Time Lambda 94140000 1882800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33077e+03 1.15692e+04 1.65612e+01 7.38621e+01 -8.96408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32847e+04 -1.49172e+04 -1.22852e+05 3.12184e+04 -9.16339e+04 Temperature Pressure (bar) Constr. rmsd 3.05756e+02 -6.57922e+00 1.94010e-04 DD step 94144999 load imb.: force 21.7% Step Time Lambda 94145000 1882900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01082e+03 1.19724e+04 1.99600e+01 4.67856e+01 -8.98662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34994e+04 -1.50359e+04 -1.23352e+05 3.03951e+04 -9.29564e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -1.10863e+02 1.85693e-04 DD step 94149999 load imb.: force 19.4% Step Time Lambda 94150000 1883000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94122e+03 1.18125e+04 1.93281e+01 6.44245e+01 -8.95201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30980e+04 -1.49992e+04 -1.22780e+05 3.09428e+04 -9.18370e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 -1.51525e+01 1.97079e-04 Writing checkpoint, step 94150445 at Fri Apr 3 19:10:48 2015 DD step 94154999 load imb.: force 20.0% Step Time Lambda 94155000 1883100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14178e+03 1.18938e+04 2.16350e+01 4.99766e+01 -8.84051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45684e+04 -1.51003e+04 -1.22967e+05 3.05761e+04 -9.23906e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 4.32141e+01 2.08978e-04 DD step 94159999 load imb.: force 22.2% Step Time Lambda 94160000 1883200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23169e+03 1.20859e+04 1.05470e+01 5.33506e+01 -8.95278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46584e+04 -1.52049e+04 -1.24010e+05 3.03480e+04 -9.36615e+04 Temperature Pressure (bar) Constr. rmsd 2.97232e+02 1.42953e+02 1.94922e-04 DD step 94164999 load imb.: force 27.3% Step Time Lambda 94165000 1883300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15453e+03 1.17513e+04 1.36881e+01 5.98208e+01 -8.96005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40040e+04 -1.50255e+04 -1.23651e+05 3.03660e+04 -9.32847e+04 Temperature Pressure (bar) Constr. rmsd 2.97408e+02 6.33351e+01 1.89481e-04 DD step 94169999 load imb.: force 20.9% Step Time Lambda 94170000 1883400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17614e+03 1.17582e+04 2.13476e+01 5.88455e+01 -8.94821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37060e+04 -1.50843e+04 -1.23258e+05 3.05497e+04 -9.27082e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 -2.61375e+01 1.92644e-04 DD step 94174999 load imb.: force 22.7% Step Time Lambda 94175000 1883500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12785e+03 1.19806e+04 1.66091e+01 4.95029e+01 -8.91824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42984e+04 -1.50362e+04 -1.23342e+05 3.06550e+04 -9.26875e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 1.58191e+01 1.91665e-04 DD step 94179999 load imb.: force 24.3% Step Time Lambda 94180000 1883600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94028e+03 1.18815e+04 1.95411e+01 6.86447e+01 -8.91489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43161e+04 -1.48851e+04 -1.23440e+05 3.03289e+04 -9.31113e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 5.13487e+01 2.01247e-04 DD step 94184999 load imb.: force 23.5% Step Time Lambda 94185000 1883700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17727e+03 1.20383e+04 2.66676e+01 4.89511e+01 -8.97101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44898e+04 -1.50810e+04 -1.23990e+05 3.03294e+04 -9.36603e+04 Temperature Pressure (bar) Constr. rmsd 2.97050e+02 -3.57011e+01 2.00452e-04 DD step 94189999 load imb.: force 22.9% Step Time Lambda 94190000 1883800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10738e+03 1.19827e+04 3.26302e+01 5.89061e+01 -8.96686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41721e+04 -1.49940e+04 -1.23653e+05 3.10199e+04 -9.26332e+04 Temperature Pressure (bar) Constr. rmsd 3.03812e+02 6.82331e+01 2.07220e-04 DD step 94194999 load imb.: force 21.1% Step Time Lambda 94195000 1883900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11918e+03 1.19389e+04 2.58350e+01 4.80453e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39252e+04 -1.51336e+04 -1.23450e+05 3.06328e+04 -9.28169e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 7.31865e+00 1.98872e-04 DD step 94199999 load imb.: force 20.8% Step Time Lambda 94200000 1884000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93276e+03 1.18556e+04 2.83021e+01 5.89920e+01 -8.92225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36243e+04 -1.49645e+04 -1.22936e+05 3.07283e+04 -9.22072e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 1.42893e+01 1.96340e-04 DD step 94204999 load imb.: force 23.4% Step Time Lambda 94205000 1884100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87657e+03 1.18883e+04 4.15533e+01 4.98649e+01 -8.94866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39449e+04 -1.50104e+04 -1.23586e+05 3.02801e+04 -9.33055e+04 Temperature Pressure (bar) Constr. rmsd 2.96567e+02 -4.53048e+01 1.88428e-04 DD step 94209999 load imb.: force 20.5% Step Time Lambda 94210000 1884200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16387e+03 1.18073e+04 1.96247e+01 7.44118e+01 -8.91099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34996e+04 -1.49691e+04 -1.22513e+05 3.00684e+04 -9.24450e+04 Temperature Pressure (bar) Constr. rmsd 2.94493e+02 -1.82687e+01 1.97538e-04 DD step 94214999 load imb.: force 23.7% Step Time Lambda 94215000 1884300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12614e+03 1.19767e+04 2.53553e+01 4.84283e+01 -8.92631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41070e+04 -1.50380e+04 -1.23232e+05 3.04834e+04 -9.27481e+04 Temperature Pressure (bar) Constr. rmsd 2.98558e+02 4.22116e+01 2.02844e-04 DD step 94219999 load imb.: force 24.7% Step Time Lambda 94220000 1884400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24852e+03 1.19028e+04 2.32336e+01 5.77823e+01 -8.96971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45833e+04 -1.51780e+04 -1.24226e+05 3.02159e+04 -9.40102e+04 Temperature Pressure (bar) Constr. rmsd 2.95938e+02 -1.12182e+02 1.85295e-04 DD step 94224999 load imb.: force 21.1% Step Time Lambda 94225000 1884500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22672e+03 1.18437e+04 1.71250e+01 5.17577e+01 -8.90833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45545e+04 -1.51348e+04 -1.23633e+05 3.06337e+04 -9.29996e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 1.56332e+01 2.16951e-04 DD step 94229999 load imb.: force 20.9% Step Time Lambda 94230000 1884600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83703e+03 1.18835e+04 1.97256e+01 4.78532e+01 -8.94320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39293e+04 -1.50000e+04 -1.23573e+05 3.10108e+04 -9.25625e+04 Temperature Pressure (bar) Constr. rmsd 3.03723e+02 -6.70900e+01 1.94499e-04 DD step 94234999 load imb.: force 23.3% Step Time Lambda 94235000 1884700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98976e+03 1.17984e+04 2.04009e+01 6.45545e+01 -8.89075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39848e+04 -1.49153e+04 -1.22935e+05 3.07990e+04 -9.21356e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -3.83567e+01 1.97766e-04 DD step 94239999 load imb.: force 21.7% Step Time Lambda 94240000 1884800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00619e+03 1.18771e+04 2.94076e+01 7.03310e+01 -8.88047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39435e+04 -1.50185e+04 -1.22784e+05 3.07386e+04 -9.20451e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 -1.19529e+01 2.05236e-04 DD step 94244999 load imb.: force 21.4% Step Time Lambda 94245000 1884900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95245e+03 1.17672e+04 2.98291e+01 6.82969e+01 -8.88025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38720e+04 -1.49593e+04 -1.22816e+05 3.04192e+04 -9.23968e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 2.70047e+01 1.94729e-04 DD step 94249999 load imb.: force 23.9% Step Time Lambda 94250000 1885000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01023e+03 1.20175e+04 1.65884e+01 5.35303e+01 -8.91870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39511e+04 -1.50302e+04 -1.23071e+05 3.07168e+04 -9.23537e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 5.90192e+00 1.94565e-04 DD step 94254999 load imb.: force 24.1% Step Time Lambda 94255000 1885100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26101e+03 1.20660e+04 2.57965e+01 7.62133e+01 -8.93152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44890e+04 -1.51594e+04 -1.23535e+05 3.06219e+04 -9.29128e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 1.05602e+02 2.09099e-04 DD step 94259999 load imb.: force 21.2% Step Time Lambda 94260000 1885200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13839e+03 1.16741e+04 1.60876e+01 4.34182e+01 -8.93227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33656e+04 -1.48638e+04 -1.22680e+05 3.06150e+04 -9.20652e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -2.49185e+01 2.04117e-04 DD step 94264999 load imb.: force 23.8% Step Time Lambda 94265000 1885300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31104e+03 1.20665e+04 2.98519e+01 6.53846e+01 -8.92152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46336e+04 -1.52233e+04 -1.23599e+05 3.03513e+04 -9.32480e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 2.40366e+01 2.07201e-04 DD step 94269999 load imb.: force 23.1% Step Time Lambda 94270000 1885400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23279e+03 1.16445e+04 2.49037e+01 6.44675e+01 -8.95045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34202e+04 -1.49346e+04 -1.22893e+05 3.09458e+04 -9.19469e+04 Temperature Pressure (bar) Constr. rmsd 3.03087e+02 4.89916e+01 1.96423e-04 DD step 94274999 load imb.: force 22.5% Step Time Lambda 94275000 1885500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83263e+03 1.19885e+04 2.88434e+01 7.36888e+01 -8.92720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41529e+04 -1.50078e+04 -1.23509e+05 3.07791e+04 -9.27300e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 6.31205e-01 1.97623e-04 DD step 94279999 load imb.: force 22.7% Step Time Lambda 94280000 1885600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93117e+03 1.18677e+04 2.12333e+01 5.77136e+01 -8.95580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40513e+04 -1.49544e+04 -1.23686e+05 3.03752e+04 -9.33106e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 5.91091e+00 2.01922e-04 DD step 94284999 load imb.: force 19.9% Step Time Lambda 94285000 1885700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08386e+03 1.19958e+04 1.57246e+01 4.42160e+01 -8.97314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36467e+04 -1.50151e+04 -1.23254e+05 3.02966e+04 -9.29569e+04 Temperature Pressure (bar) Constr. rmsd 2.96729e+02 3.43811e+01 2.13370e-04 DD step 94289999 load imb.: force 20.5% Step Time Lambda 94290000 1885800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06982e+03 1.19160e+04 1.56684e+01 6.69077e+01 -8.97208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39134e+04 -1.51705e+04 -1.23736e+05 3.02906e+04 -9.34457e+04 Temperature Pressure (bar) Constr. rmsd 2.96669e+02 3.14724e+01 1.89647e-04 DD step 94294999 load imb.: force 24.4% Step Time Lambda 94295000 1885900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08111e+03 1.21534e+04 2.05969e+01 7.31260e+01 -8.96055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41549e+04 -1.51302e+04 -1.23562e+05 3.09381e+04 -9.26242e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 4.27782e+01 2.06167e-04 DD step 94299999 load imb.: force 21.3% Step Time Lambda 94300000 1886000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97871e+03 1.18610e+04 8.42078e+00 5.88342e+01 -8.90248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42839e+04 -1.50159e+04 -1.23418e+05 3.06266e+04 -9.27910e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 1.27422e+01 2.07251e-04 DD step 94304999 load imb.: force 22.6% Step Time Lambda 94305000 1886100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21268e+03 1.18351e+04 2.04152e+01 6.40786e+01 -8.94270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38809e+04 -1.51680e+04 -1.23344e+05 3.10237e+04 -9.23199e+04 Temperature Pressure (bar) Constr. rmsd 3.03850e+02 -3.16361e+00 2.00423e-04 DD step 94309999 load imb.: force 20.7% Step Time Lambda 94310000 1886200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04912e+03 1.19209e+04 1.03273e+01 5.54133e+01 -8.95731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36282e+04 -1.49776e+04 -1.23143e+05 3.05546e+04 -9.25885e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 -5.59908e+01 1.95444e-04 DD step 94314999 load imb.: force 22.1% Step Time Lambda 94315000 1886300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13922e+03 1.19290e+04 2.45704e+01 6.13002e+01 -8.98159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39170e+04 -1.51352e+04 -1.23714e+05 3.07134e+04 -9.30006e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 4.91939e+01 1.96397e-04 DD step 94319999 load imb.: force 22.1% Step Time Lambda 94320000 1886400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93565e+03 1.19138e+04 2.20098e+01 6.70242e+01 -8.91287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44541e+04 -1.51245e+04 -1.23769e+05 3.10284e+04 -9.27404e+04 Temperature Pressure (bar) Constr. rmsd 3.03895e+02 -1.16813e+01 1.92241e-04 DD step 94324999 load imb.: force 22.0% Step Time Lambda 94325000 1886500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11665e+03 1.19029e+04 1.79374e+01 5.03688e+01 -8.97002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39598e+04 -1.50478e+04 -1.23620e+05 3.05618e+04 -9.30580e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -2.72556e+01 1.95598e-04 DD step 94329999 load imb.: force 22.5% Step Time Lambda 94330000 1886600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07903e+03 1.20166e+04 1.23547e+01 5.16417e+01 -8.93957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39542e+04 -1.50321e+04 -1.23222e+05 3.08369e+04 -9.23856e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 -1.15095e+02 1.95582e-04 DD step 94334999 load imb.: force 21.1% Step Time Lambda 94335000 1886700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10984e+03 1.19114e+04 2.38995e+01 5.32094e+01 -8.90273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44226e+04 -1.51243e+04 -1.23476e+05 3.05824e+04 -9.28935e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 3.02471e+01 2.01173e-04 DD step 94339999 load imb.: force 22.6% Step Time Lambda 94340000 1886800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22680e+03 1.19018e+04 3.17751e+01 5.49174e+01 -8.91748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38476e+04 -1.49199e+04 -1.22727e+05 3.07662e+04 -9.19607e+04 Temperature Pressure (bar) Constr. rmsd 3.01328e+02 -1.31508e+01 1.95185e-04 DD step 94344999 load imb.: force 23.1% Step Time Lambda 94345000 1886900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04499e+03 1.19953e+04 1.86539e+01 3.47307e+01 -8.88857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47479e+04 -1.49849e+04 -1.23525e+05 3.04736e+04 -9.30512e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 5.50246e+01 2.01385e-04 DD step 94349999 load imb.: force 26.3% Step Time Lambda 94350000 1887000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07297e+03 1.18045e+04 1.89650e+01 6.83273e+01 -8.94567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32810e+04 -1.49113e+04 -1.22684e+05 3.06075e+04 -9.20767e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -5.81614e+01 2.01967e-04 DD step 94354999 load imb.: force 21.5% Step Time Lambda 94355000 1887100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20301e+03 1.17711e+04 1.18430e+01 7.64752e+01 -8.97845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35446e+04 -1.50333e+04 -1.23300e+05 3.08465e+04 -9.24534e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 -4.79942e+01 1.90711e-04 DD step 94359999 load imb.: force 21.6% Step Time Lambda 94360000 1887200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03094e+03 1.18220e+04 1.53338e+01 6.27809e+01 -8.91860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42951e+04 -1.50455e+04 -1.23596e+05 3.00996e+04 -9.34959e+04 Temperature Pressure (bar) Constr. rmsd 2.94799e+02 -6.59098e+01 1.95934e-04 DD step 94364999 load imb.: force 22.9% Step Time Lambda 94365000 1887300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24368e+03 1.18163e+04 1.97017e+01 6.54130e+01 -8.97385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41485e+04 -1.50606e+04 -1.23803e+05 3.05247e+04 -9.32778e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -1.97578e+01 1.99289e-04 DD step 94369999 load imb.: force 21.2% Step Time Lambda 94370000 1887400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02865e+03 1.20674e+04 1.67351e+01 6.81068e+01 -8.96734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39883e+04 -1.50903e+04 -1.23571e+05 3.02600e+04 -9.33111e+04 Temperature Pressure (bar) Constr. rmsd 2.96369e+02 4.64403e+01 1.90725e-04 DD step 94374999 load imb.: force 23.6% Step Time Lambda 94375000 1887500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99025e+03 1.18198e+04 4.09896e+01 6.51770e+01 -8.92358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40199e+04 -1.49947e+04 -1.23334e+05 3.10039e+04 -9.23304e+04 Temperature Pressure (bar) Constr. rmsd 3.03655e+02 -2.37374e+01 1.88631e-04 DD step 94379999 load imb.: force 22.3% Step Time Lambda 94380000 1887600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20612e+03 1.19141e+04 1.00075e+01 6.53092e+01 -8.92808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45660e+04 -1.50386e+04 -1.23690e+05 3.02610e+04 -9.34289e+04 Temperature Pressure (bar) Constr. rmsd 2.96379e+02 4.71142e+01 1.96174e-04 DD step 94384999 load imb.: force 20.6% Step Time Lambda 94385000 1887700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09547e+03 1.19545e+04 1.75630e+01 3.83800e+01 -8.93850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36146e+04 -1.50928e+04 -1.22986e+05 3.01753e+04 -9.28112e+04 Temperature Pressure (bar) Constr. rmsd 2.95540e+02 -3.31221e+01 1.93371e-04 DD step 94389999 load imb.: force 26.6% Step Time Lambda 94390000 1887800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00793e+03 1.17829e+04 3.14072e+01 6.56887e+01 -8.93042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36130e+04 -1.49492e+04 -1.22978e+05 3.04209e+04 -9.25575e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -3.04502e+00 2.06663e-04 DD step 94394999 load imb.: force 22.3% Step Time Lambda 94395000 1887900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06185e+03 1.20403e+04 2.72297e+01 6.28815e+01 -8.89948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45931e+04 -1.50502e+04 -1.23446e+05 3.05214e+04 -9.29244e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 5.45630e+01 1.89086e-04 DD step 94399999 load imb.: force 23.1% Step Time Lambda 94400000 1888000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04067e+03 1.18322e+04 2.18402e+01 7.89359e+01 -8.95039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30242e+04 -1.49683e+04 -1.22523e+05 3.07333e+04 -9.17895e+04 Temperature Pressure (bar) Constr. rmsd 3.01005e+02 -8.86900e+01 1.99431e-04 DD step 94404999 load imb.: force 25.1% Step Time Lambda 94405000 1888100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11754e+03 1.21316e+04 2.33028e+01 4.95040e+01 -8.98776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37317e+04 -1.50703e+04 -1.23358e+05 3.05650e+04 -9.27925e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 -3.93992e+01 1.92626e-04 DD step 94409999 load imb.: force 21.8% Step Time Lambda 94410000 1888200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18024e+03 1.19239e+04 2.28734e+01 7.50568e+01 -8.94517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38695e+04 -1.51502e+04 -1.23269e+05 3.05351e+04 -9.27342e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -1.11331e+01 2.02810e-04 DD step 94414999 load imb.: force 21.6% Step Time Lambda 94415000 1888300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09948e+03 1.20596e+04 1.29981e+01 6.90152e+01 -8.85836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44099e+04 -1.50705e+04 -1.22823e+05 3.09905e+04 -9.18323e+04 Temperature Pressure (bar) Constr. rmsd 3.03524e+02 -2.20575e+01 1.96326e-04 DD step 94419999 load imb.: force 20.3% Step Time Lambda 94420000 1888400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92989e+03 1.20125e+04 1.48976e+01 9.11338e+01 -8.92577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40634e+04 -1.51857e+04 -1.23458e+05 3.05639e+04 -9.28945e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 -3.32559e+01 1.87659e-04 DD step 94424999 load imb.: force 21.9% Step Time Lambda 94425000 1888500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33531e+03 1.21350e+04 1.47552e+01 5.11525e+01 -8.99636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48483e+04 -1.52886e+04 -1.24564e+05 2.99534e+04 -9.46110e+04 Temperature Pressure (bar) Constr. rmsd 2.93367e+02 3.90888e+01 1.95091e-04 DD step 94429999 load imb.: force 23.0% Step Time Lambda 94430000 1888600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92999e+03 1.18431e+04 1.76120e+01 5.02488e+01 -8.93556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36150e+04 -1.48975e+04 -1.23027e+05 3.08413e+04 -9.21858e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 -3.08952e+01 1.94083e-04 DD step 94434999 load imb.: force 20.8% Step Time Lambda 94435000 1888700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03343e+03 1.20623e+04 1.94481e+01 6.66783e+01 -8.91682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38817e+04 -1.51821e+04 -1.23050e+05 3.04737e+04 -9.25764e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 -7.49310e+01 1.99408e-04 DD step 94439999 load imb.: force 21.1% Step Time Lambda 94440000 1888800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05037e+03 1.20140e+04 2.13999e+01 3.56897e+01 -8.87644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42728e+04 -1.51159e+04 -1.23032e+05 3.05573e+04 -9.24743e+04 Temperature Pressure (bar) Constr. rmsd 2.99282e+02 4.42146e+01 1.90543e-04 DD step 94444999 load imb.: force 19.6% Step Time Lambda 94445000 1888900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24193e+03 1.19460e+04 2.04748e+01 4.96100e+01 -9.00003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37158e+04 -1.50915e+04 -1.23550e+05 3.09994e+04 -9.25501e+04 Temperature Pressure (bar) Constr. rmsd 3.03612e+02 1.62741e+01 2.06244e-04 DD step 94449999 load imb.: force 23.0% Step Time Lambda 94450000 1889000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16239e+03 1.19252e+04 1.02756e+01 6.81848e+01 -9.00317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37885e+04 -1.50815e+04 -1.23736e+05 3.09395e+04 -9.27961e+04 Temperature Pressure (bar) Constr. rmsd 3.03025e+02 3.52836e+01 2.01128e-04 DD step 94454999 load imb.: force 22.5% Step Time Lambda 94455000 1889100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98402e+03 1.18048e+04 4.35920e+01 5.65761e+01 -8.97073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35388e+04 -1.50435e+04 -1.23401e+05 3.07854e+04 -9.26152e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 -1.37268e+00 2.01220e-04 DD step 94459999 load imb.: force 23.4% Step Time Lambda 94460000 1889200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06341e+03 1.17686e+04 2.16745e+01 6.96664e+01 -8.92575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35553e+04 -1.50442e+04 -1.22934e+05 3.00960e+04 -9.28375e+04 Temperature Pressure (bar) Constr. rmsd 2.94763e+02 -4.11339e+01 1.85671e-04 DD step 94464999 load imb.: force 20.7% Step Time Lambda 94465000 1889300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99418e+03 1.19176e+04 2.19535e+01 5.97183e+01 -8.92294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38939e+04 -1.49973e+04 -1.23127e+05 3.09926e+04 -9.21345e+04 Temperature Pressure (bar) Constr. rmsd 3.03545e+02 -1.14592e+02 2.00120e-04 DD step 94469999 load imb.: force 22.3% Step Time Lambda 94470000 1889400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20636e+03 1.19892e+04 3.06306e+01 6.02318e+01 -8.95013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39965e+04 -1.50792e+04 -1.23290e+05 3.07186e+04 -9.25719e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -7.25460e-01 1.98658e-04 DD step 94474999 load imb.: force 19.5% Step Time Lambda 94475000 1889500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92783e+03 1.20251e+04 1.94316e+01 7.22481e+01 -8.91438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43847e+04 -1.50182e+04 -1.23502e+05 3.08911e+04 -9.26110e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 3.54217e+01 2.12857e-04 DD step 94479999 load imb.: force 20.8% Step Time Lambda 94480000 1889600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15052e+03 1.19124e+04 3.63690e+01 5.13696e+01 -8.97058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46614e+04 -1.51781e+04 -1.24395e+05 3.06179e+04 -9.37768e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 1.60955e+02 1.89828e-04 DD step 94484999 load imb.: force 19.6% Step Time Lambda 94485000 1889700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23259e+03 1.17763e+04 2.68359e+01 6.36683e+01 -8.93411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34510e+04 -1.51636e+04 -1.22856e+05 3.10520e+04 -9.18044e+04 Temperature Pressure (bar) Constr. rmsd 3.04127e+02 3.34401e+01 2.02324e-04 DD step 94489999 load imb.: force 21.4% Step Time Lambda 94490000 1889800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19920e+03 1.19517e+04 2.61097e+01 7.01164e+01 -8.89111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41830e+04 -1.51508e+04 -1.22998e+05 3.05692e+04 -9.24286e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 6.17797e+01 1.92868e-04 DD step 94494999 load imb.: force 25.0% Step Time Lambda 94495000 1889900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14055e+03 1.19617e+04 4.42825e+01 6.33409e+01 -8.96763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38559e+04 -1.49778e+04 -1.23300e+05 3.03718e+04 -9.29284e+04 Temperature Pressure (bar) Constr. rmsd 2.97465e+02 -4.29356e+01 1.99063e-04 DD step 94499999 load imb.: force 20.6% Step Time Lambda 94500000 1890000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11591e+03 1.19030e+04 1.73876e+01 8.30693e+01 -8.96165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.50059e+04 -1.23581e+05 3.03918e+04 -9.31892e+04 Temperature Pressure (bar) Constr. rmsd 2.97660e+02 -3.97574e+00 1.98370e-04 DD step 94504999 load imb.: force 23.7% Step Time Lambda 94505000 1890100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00068e+03 1.16699e+04 2.46388e+01 6.49388e+01 -8.88782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39138e+04 -1.48297e+04 -1.22862e+05 3.10076e+04 -9.18539e+04 Temperature Pressure (bar) Constr. rmsd 3.03692e+02 -3.74623e+01 1.90214e-04 DD step 94509999 load imb.: force 22.8% Step Time Lambda 94510000 1890200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01325e+03 1.20414e+04 1.61336e+01 6.51627e+01 -8.93974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44085e+04 -1.51379e+04 -1.23808e+05 3.05276e+04 -9.32802e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 2.98322e+01 1.94293e-04 DD step 94514999 load imb.: force 20.4% Step Time Lambda 94515000 1890300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97129e+03 1.20953e+04 3.23166e+01 6.19822e+01 -8.91190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44771e+04 -1.49926e+04 -1.23428e+05 3.06194e+04 -9.28085e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 6.62147e+01 1.95858e-04 DD step 94519999 load imb.: force 23.5% Step Time Lambda 94520000 1890400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97298e+03 1.18162e+04 7.05602e+00 5.70084e+01 -8.93055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44795e+04 -1.49758e+04 -1.23908e+05 3.08284e+04 -9.30791e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 3.16606e+01 1.96645e-04 DD step 94524999 load imb.: force 22.0% Step Time Lambda 94525000 1890500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99009e+03 1.17525e+04 1.70282e+01 7.82653e+01 -8.91817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36752e+04 -1.48810e+04 -1.22900e+05 3.07064e+04 -9.21936e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 -8.01837e+01 1.90482e-04 DD step 94529999 load imb.: force 19.5% Step Time Lambda 94530000 1890600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13179e+03 1.19575e+04 1.75250e+01 6.08763e+01 -8.97111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44354e+04 -1.49639e+04 -1.23943e+05 3.06507e+04 -9.32921e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 9.63389e+01 1.99533e-04 DD step 94534999 load imb.: force 21.7% Step Time Lambda 94535000 1890700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01025e+03 1.19073e+04 1.18324e+01 5.42632e+01 -8.91890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41868e+04 -1.49557e+04 -1.23348e+05 3.06076e+04 -9.27401e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 9.55027e+01 1.91564e-04 DD step 94539999 load imb.: force 23.3% Step Time Lambda 94540000 1890800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14391e+03 1.19055e+04 2.58301e+01 8.40367e+01 -8.87134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45040e+04 -1.50702e+04 -1.23128e+05 3.09154e+04 -9.22128e+04 Temperature Pressure (bar) Constr. rmsd 3.02789e+02 1.13847e+02 1.98757e-04 DD step 94544999 load imb.: force 27.3% Step Time Lambda 94545000 1890900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26840e+03 1.20715e+04 1.78768e+01 5.18934e+01 -8.95537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38935e+04 -1.51277e+04 -1.23165e+05 3.13643e+04 -9.18010e+04 Temperature Pressure (bar) Constr. rmsd 3.07185e+02 -3.43004e+01 2.01134e-04 DD step 94549999 load imb.: force 24.1% Step Time Lambda 94550000 1891000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92073e+03 1.18048e+04 3.20543e+01 5.73156e+01 -8.91651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33566e+04 -1.48873e+04 -1.22594e+05 3.07758e+04 -9.18184e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 5.94595e+01 1.96098e-04 DD step 94554999 load imb.: force 21.8% Step Time Lambda 94555000 1891100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82882e+03 1.20675e+04 1.99068e+01 3.76937e+01 -8.93609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41145e+04 -1.50961e+04 -1.23618e+05 3.05352e+04 -9.30824e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 2.95007e+01 1.94798e-04 DD step 94559999 load imb.: force 24.2% Step Time Lambda 94560000 1891200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80297e+03 1.20283e+04 2.36064e+01 6.82618e+01 -8.92546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42153e+04 -1.50254e+04 -1.23572e+05 3.08865e+04 -9.26856e+04 Temperature Pressure (bar) Constr. rmsd 3.02506e+02 1.11731e+01 1.97748e-04 DD step 94564999 load imb.: force 21.5% Step Time Lambda 94565000 1891300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78873e+03 1.17652e+04 1.69265e+01 5.21268e+01 -8.84516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38657e+04 -1.48616e+04 -1.22556e+05 3.08655e+04 -9.16904e+04 Temperature Pressure (bar) Constr. rmsd 3.02300e+02 7.13375e+01 2.00363e-04 DD step 94569999 load imb.: force 22.5% Step Time Lambda 94570000 1891400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14148e+03 1.19652e+04 2.07556e+01 6.22769e+01 -8.96602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35403e+04 -1.50706e+04 -1.23081e+05 3.08020e+04 -9.22794e+04 Temperature Pressure (bar) Constr. rmsd 3.01678e+02 1.82388e+01 1.91415e-04 DD step 94574999 load imb.: force 22.1% Step Time Lambda 94575000 1891500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74111e+03 1.16111e+04 2.36488e+01 4.93799e+01 -8.94017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30140e+04 -1.47375e+04 -1.22728e+05 3.07761e+04 -9.19519e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 -7.08225e+01 1.94486e-04 DD step 94579999 load imb.: force 20.8% Step Time Lambda 94580000 1891600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97199e+03 1.17131e+04 2.61786e+01 6.50440e+01 -8.90713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43985e+04 -1.49633e+04 -1.23657e+05 3.09847e+04 -9.26721e+04 Temperature Pressure (bar) Constr. rmsd 3.03467e+02 9.44985e+00 2.10625e-04 DD step 94584999 load imb.: force 21.5% Step Time Lambda 94585000 1891700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08096e+03 1.18891e+04 1.18483e+01 5.27723e+01 -8.93926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40612e+04 -1.50782e+04 -1.23497e+05 3.08984e+04 -9.25989e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 -1.42262e+01 1.98683e-04 DD step 94589999 load imb.: force 24.6% Step Time Lambda 94590000 1891800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81024e+03 1.20299e+04 9.65307e+00 4.54266e+01 -8.91485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40031e+04 -1.48877e+04 -1.23144e+05 3.08107e+04 -9.23333e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 -1.51270e+01 2.10831e-04 DD step 94594999 load imb.: force 22.5% Step Time Lambda 94595000 1891900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01509e+03 1.17395e+04 1.06806e+01 5.91320e+01 -8.91605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32244e+04 -1.49273e+04 -1.22488e+05 3.08464e+04 -9.16414e+04 Temperature Pressure (bar) Constr. rmsd 3.02113e+02 -5.45609e+01 2.02091e-04 DD step 94599999 load imb.: force 25.9% Step Time Lambda 94600000 1892000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83095e+03 1.18469e+04 3.66982e+01 5.95482e+01 -8.96296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37255e+04 -1.49976e+04 -1.23579e+05 3.08882e+04 -9.26904e+04 Temperature Pressure (bar) Constr. rmsd 3.02522e+02 7.46987e+01 2.09637e-04 DD step 94604999 load imb.: force 21.3% Step Time Lambda 94605000 1892100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26457e+03 1.20211e+04 2.40217e+01 5.61985e+01 -8.98771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37724e+04 -1.50626e+04 -1.23346e+05 3.05733e+04 -9.27729e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 1.03400e+02 1.93927e-04 Writing checkpoint, step 94607490 at Fri Apr 3 19:25:48 2015 DD step 94609999 load imb.: force 20.9% Step Time Lambda 94610000 1892200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12304e+03 1.18526e+04 2.00563e+01 6.52730e+01 -8.88880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40773e+04 -1.49931e+04 -1.22897e+05 3.08223e+04 -9.20752e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 6.12710e+01 2.04842e-04 DD step 94614999 load imb.: force 21.1% Step Time Lambda 94615000 1892300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93158e+03 1.19156e+04 1.66301e+01 5.25256e+01 -8.93899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39885e+04 -1.50029e+04 -1.23465e+05 3.07971e+04 -9.26677e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 9.07263e+01 1.91466e-04 DD step 94619999 load imb.: force 21.9% Step Time Lambda 94620000 1892400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11458e+03 1.18345e+04 2.22973e+01 5.92822e+01 -8.94177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39248e+04 -1.50309e+04 -1.23343e+05 3.09575e+04 -9.23851e+04 Temperature Pressure (bar) Constr. rmsd 3.03201e+02 4.32580e+01 2.02942e-04 DD step 94624999 load imb.: force 23.5% Step Time Lambda 94625000 1892500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01941e+03 1.20731e+04 1.17455e+01 4.83240e+01 -8.96447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43161e+04 -1.51342e+04 -1.23943e+05 3.06017e+04 -9.33408e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 7.83011e+01 1.97259e-04 DD step 94629999 load imb.: force 22.2% Step Time Lambda 94630000 1892600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95585e+03 1.17702e+04 8.37469e+00 4.27763e+01 -8.90316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39505e+04 -1.49245e+04 -1.23129e+05 3.06344e+04 -9.24950e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 1.36391e+01 1.96611e-04 DD step 94634999 load imb.: force 22.8% Step Time Lambda 94635000 1892700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18061e+03 1.20993e+04 2.27448e+01 4.98154e+01 -8.92115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48024e+04 -1.51839e+04 -1.23845e+05 3.08136e+04 -9.30317e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 1.79864e+02 2.00291e-04 DD step 94639999 load imb.: force 25.9% Step Time Lambda 94640000 1892800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09995e+03 1.20681e+04 2.23065e+01 5.72845e+01 -9.00365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37615e+04 -1.51693e+04 -1.23720e+05 3.07504e+04 -9.29693e+04 Temperature Pressure (bar) Constr. rmsd 3.01173e+02 -1.65300e+01 1.98647e-04 DD step 94644999 load imb.: force 22.0% Step Time Lambda 94645000 1892900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14090e+03 1.18688e+04 1.89651e+01 5.84921e+01 -8.93354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41816e+04 -1.51016e+04 -1.23531e+05 3.10076e+04 -9.25238e+04 Temperature Pressure (bar) Constr. rmsd 3.03691e+02 -1.07151e+02 1.96761e-04 DD step 94649999 load imb.: force 19.8% Step Time Lambda 94650000 1893000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13341e+03 1.20229e+04 1.36765e+01 7.91831e+01 -8.87427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42025e+04 -1.50515e+04 -1.22747e+05 3.06171e+04 -9.21304e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 6.38959e+00 2.06540e-04 DD step 94654999 load imb.: force 20.9% Step Time Lambda 94655000 1893100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92769e+03 1.19243e+04 1.73035e+01 5.28750e+01 -9.00645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37623e+04 -1.49839e+04 -1.23889e+05 3.09213e+04 -9.29673e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 7.74845e+00 1.99017e-04 DD step 94659999 load imb.: force 21.3% Step Time Lambda 94660000 1893200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11981e+03 1.17563e+04 1.60244e+01 7.67621e+01 -8.90216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44034e+04 -1.49972e+04 -1.23453e+05 3.09568e+04 -9.24965e+04 Temperature Pressure (bar) Constr. rmsd 3.03195e+02 5.10582e+01 2.04853e-04 DD step 94664999 load imb.: force 23.0% Step Time Lambda 94665000 1893300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81922e+03 1.19194e+04 1.33423e+01 6.59217e+01 -8.88393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41036e+04 -1.50776e+04 -1.23203e+05 3.04074e+04 -9.27953e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 2.81319e+01 1.87696e-04 DD step 94669999 load imb.: force 23.4% Step Time Lambda 94670000 1893400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24839e+03 1.19149e+04 1.85536e+01 5.87771e+01 -8.91754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47290e+04 -1.51697e+04 -1.23833e+05 3.06194e+04 -9.32141e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 4.99273e+00 1.90997e-04 DD step 94674999 load imb.: force 24.7% Step Time Lambda 94675000 1893500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81123e+03 1.20904e+04 2.16126e+01 6.23302e+01 -8.91908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45812e+04 -1.50822e+04 -1.23869e+05 3.10783e+04 -9.27903e+04 Temperature Pressure (bar) Constr. rmsd 3.04384e+02 7.47883e+00 2.06093e-04 DD step 94679999 load imb.: force 22.2% Step Time Lambda 94680000 1893600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82092e+03 1.18774e+04 1.46341e+01 5.65123e+01 -8.93723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41286e+04 -1.48942e+04 -1.23626e+05 3.09386e+04 -9.26870e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -1.52725e+01 1.95834e-04 DD step 94684999 load imb.: force 22.2% Step Time Lambda 94685000 1893700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02295e+03 1.18055e+04 1.49328e+01 7.09914e+01 -8.98367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32805e+04 -1.50157e+04 -1.23218e+05 3.05014e+04 -9.27171e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 -6.08736e+01 1.96280e-04 DD step 94689999 load imb.: force 25.9% Step Time Lambda 94690000 1893800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28367e+03 1.18110e+04 1.70371e+01 4.72739e+01 -8.91902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38526e+04 -1.50321e+04 -1.22916e+05 3.07937e+04 -9.21222e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 2.39933e+00 1.93411e-04 DD step 94694999 load imb.: force 20.6% Step Time Lambda 94695000 1893900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14640e+03 1.19896e+04 2.37114e+01 5.62098e+01 -8.95610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37252e+04 -1.50575e+04 -1.23128e+05 3.07655e+04 -9.23623e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 3.04501e+01 2.07160e-04 DD step 94699999 load imb.: force 22.7% Step Time Lambda 94700000 1894000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37502e+03 1.19537e+04 1.46704e+01 6.35040e+01 -8.97304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41844e+04 -1.51338e+04 -1.23642e+05 3.03832e+04 -9.32585e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 1.92122e+00 1.96563e-04 DD step 94704999 load imb.: force 22.3% Step Time Lambda 94705000 1894100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10092e+03 1.19481e+04 2.35712e+01 5.38426e+01 -8.90249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43694e+04 -1.51447e+04 -1.23413e+05 3.11013e+04 -9.23113e+04 Temperature Pressure (bar) Constr. rmsd 3.04609e+02 -6.25776e+00 1.91034e-04 DD step 94709999 load imb.: force 22.2% Step Time Lambda 94710000 1894200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07819e+03 1.19548e+04 2.14416e+01 5.75824e+01 -8.96227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41133e+04 -1.51516e+04 -1.23776e+05 3.10198e+04 -9.27557e+04 Temperature Pressure (bar) Constr. rmsd 3.03811e+02 1.05365e+02 2.04465e-04 DD step 94714999 load imb.: force 22.6% Step Time Lambda 94715000 1894300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06507e+03 1.18110e+04 1.68736e+01 7.97431e+01 -8.88333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41088e+04 -1.50703e+04 -1.23040e+05 3.07332e+04 -9.23065e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 -6.82151e+01 1.90337e-04 DD step 94719999 load imb.: force 23.8% Step Time Lambda 94720000 1894400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97056e+03 1.19154e+04 2.76236e+01 5.68726e+01 -8.93958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40427e+04 -1.50014e+04 -1.23469e+05 3.11380e+04 -9.23315e+04 Temperature Pressure (bar) Constr. rmsd 3.04969e+02 3.70339e+01 2.04587e-04 DD step 94724999 load imb.: force 23.5% Step Time Lambda 94725000 1894500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21023e+03 1.19302e+04 2.78357e+01 6.97528e+01 -8.91938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42775e+04 -1.50171e+04 -1.23250e+05 3.05591e+04 -9.26913e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 1.16874e+00 1.88731e-04 DD step 94729999 load imb.: force 22.3% Step Time Lambda 94730000 1894600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07972e+03 1.17757e+04 2.38992e+01 7.60530e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.50270e+04 -1.23532e+05 3.07105e+04 -9.28212e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 9.98398e+01 1.97760e-04 DD step 94734999 load imb.: force 23.9% Step Time Lambda 94735000 1894700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08027e+03 1.16139e+04 1.53733e+01 6.41367e+01 -8.96274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32356e+04 -1.49434e+04 -1.23033e+05 3.01929e+04 -9.28398e+04 Temperature Pressure (bar) Constr. rmsd 2.95713e+02 -9.77234e+01 1.90846e-04 DD step 94739999 load imb.: force 21.6% Step Time Lambda 94740000 1894800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17704e+03 1.19200e+04 1.44831e+01 6.20026e+01 -8.95165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40140e+04 -1.51262e+04 -1.23483e+05 3.11578e+04 -9.23255e+04 Temperature Pressure (bar) Constr. rmsd 3.05162e+02 1.96355e-01 2.11920e-04 DD step 94744999 load imb.: force 20.8% Step Time Lambda 94745000 1894900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95089e+03 1.16890e+04 1.19099e+01 7.67145e+01 -8.94776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32980e+04 -1.49480e+04 -1.22995e+05 3.06764e+04 -9.23187e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 8.57416e+01 1.84298e-04 DD step 94749999 load imb.: force 27.3% Step Time Lambda 94750000 1895000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08589e+03 1.23160e+04 2.37020e+01 5.13132e+01 -8.91003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46343e+04 -1.51286e+04 -1.23386e+05 3.08074e+04 -9.25790e+04 Temperature Pressure (bar) Constr. rmsd 3.01731e+02 8.14653e+01 1.94315e-04 DD step 94754999 load imb.: force 23.2% Step Time Lambda 94755000 1895100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95495e+03 1.21341e+04 2.57034e+01 6.86957e+01 -8.93818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43597e+04 -1.51510e+04 -1.23709e+05 3.06216e+04 -9.30873e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -7.16562e+00 1.88014e-04 DD step 94759999 load imb.: force 21.6% Step Time Lambda 94760000 1895200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02127e+03 1.21349e+04 1.49200e+01 4.69309e+01 -8.93716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42405e+04 -1.51348e+04 -1.23529e+05 3.11921e+04 -9.23368e+04 Temperature Pressure (bar) Constr. rmsd 3.05499e+02 -1.07714e+02 1.96604e-04 DD step 94764999 load imb.: force 21.8% Step Time Lambda 94765000 1895300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01205e+03 1.19429e+04 2.42230e+01 5.20816e+01 -8.97090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37734e+04 -1.48882e+04 -1.23339e+05 3.03355e+04 -9.30038e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 -6.38515e+01 2.02178e-04 DD step 94769999 load imb.: force 19.7% Step Time Lambda 94770000 1895400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09809e+03 1.16058e+04 2.60218e+01 5.09878e+01 -8.94897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37070e+04 -1.50194e+04 -1.23435e+05 3.08561e+04 -9.25790e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 1.57730e+01 2.04200e-04 DD step 94774999 load imb.: force 22.0% Step Time Lambda 94775000 1895500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07734e+03 1.18941e+04 1.39979e+01 4.13266e+01 -8.93943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37288e+04 -1.49980e+04 -1.23094e+05 3.03857e+04 -9.27086e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 -4.21091e+01 1.94961e-04 DD step 94779999 load imb.: force 20.8% Step Time Lambda 94780000 1895600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13264e+03 1.17001e+04 1.46862e+01 4.86943e+01 -8.88997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37749e+04 -1.49786e+04 -1.22757e+05 3.02676e+04 -9.24894e+04 Temperature Pressure (bar) Constr. rmsd 2.96444e+02 -2.15807e+01 1.96309e-04 DD step 94784999 load imb.: force 21.4% Step Time Lambda 94785000 1895700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22930e+03 1.19514e+04 2.72281e+01 6.97358e+01 -8.91745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38903e+04 -1.51096e+04 -1.22897e+05 3.03235e+04 -9.25732e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 8.30812e+01 1.86008e-04 DD step 94789999 load imb.: force 23.9% Step Time Lambda 94790000 1895800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19267e+03 1.20465e+04 2.79622e+01 3.94196e+01 -8.95308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.51382e+04 -1.23859e+05 3.06243e+04 -9.32348e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 -9.62528e+00 1.92795e-04 DD step 94794999 load imb.: force 20.6% Step Time Lambda 94795000 1895900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00003e+03 1.20137e+04 1.74438e+01 5.98732e+01 -8.92194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45084e+04 -1.51371e+04 -1.23774e+05 3.06567e+04 -9.31172e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 -2.96596e+00 1.96455e-04 DD step 94799999 load imb.: force 19.6% Step Time Lambda 94800000 1896000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81930e+03 1.19379e+04 2.19553e+01 3.85390e+01 -8.91060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36049e+04 -1.50122e+04 -1.22905e+05 3.07384e+04 -9.21670e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -7.69968e+01 1.98456e-04 DD step 94804999 load imb.: force 21.5% Step Time Lambda 94805000 1896100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77887e+03 1.17588e+04 1.55375e+01 6.78884e+01 -9.00188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32280e+04 -1.48547e+04 -1.23480e+05 3.07536e+04 -9.27268e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 -3.90177e+01 1.98149e-04 DD step 94809999 load imb.: force 26.2% Step Time Lambda 94810000 1896200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06788e+03 1.17495e+04 3.32739e+01 5.24436e+01 -8.91362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34654e+04 -1.49112e+04 -1.22610e+05 3.08497e+04 -9.17600e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 -1.29377e+01 1.94891e-04 DD step 94814999 load imb.: force 20.1% Step Time Lambda 94815000 1896300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05039e+03 1.19698e+04 2.98179e+01 7.71813e+01 -8.92920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42495e+04 -1.50858e+04 -1.23500e+05 3.07950e+04 -9.27051e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 -1.11095e+00 1.93623e-04 DD step 94819999 load imb.: force 23.5% Step Time Lambda 94820000 1896400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97652e+03 1.16760e+04 1.80265e+01 6.52745e+01 -8.94913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36361e+04 -1.50035e+04 -1.23395e+05 3.09515e+04 -9.24436e+04 Temperature Pressure (bar) Constr. rmsd 3.03142e+02 -1.31514e+02 1.94122e-04 DD step 94824999 load imb.: force 22.3% Step Time Lambda 94825000 1896500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80744e+03 1.19713e+04 2.12015e+01 5.47704e+01 -8.92677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38572e+04 -1.50147e+04 -1.23285e+05 3.01838e+04 -9.31012e+04 Temperature Pressure (bar) Constr. rmsd 2.95623e+02 -9.27756e+01 1.96077e-04 DD step 94829999 load imb.: force 20.4% Step Time Lambda 94830000 1896600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82991e+03 1.19086e+04 2.51317e+01 5.90349e+01 -8.90558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43776e+04 -1.49628e+04 -1.23574e+05 3.09225e+04 -9.26511e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 6.19913e+01 1.91476e-04 DD step 94834999 load imb.: force 23.1% Step Time Lambda 94835000 1896700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92641e+03 1.17282e+04 2.12420e+01 7.52797e+01 -8.93135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38216e+04 -1.49088e+04 -1.23293e+05 3.07906e+04 -9.25022e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 -5.48226e+01 2.07609e-04 DD step 94839999 load imb.: force 23.1% Step Time Lambda 94840000 1896800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05783e+03 1.16243e+04 3.16598e+01 5.38832e+01 -8.92741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34639e+04 -1.47249e+04 -1.22695e+05 3.07235e+04 -9.19719e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 1.94765e+01 2.05870e-04 DD step 94844999 load imb.: force 23.8% Step Time Lambda 94845000 1896900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08221e+03 1.21099e+04 2.95258e+01 5.02233e+01 -8.91006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48908e+04 -1.50310e+04 -1.23751e+05 3.02026e+04 -9.35480e+04 Temperature Pressure (bar) Constr. rmsd 2.95807e+02 8.60056e+01 1.87636e-04 DD step 94849999 load imb.: force 20.5% Step Time Lambda 94850000 1897000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04655e+03 1.20531e+04 2.19665e+01 5.21496e+01 -8.94639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45358e+04 -1.50762e+04 -1.23902e+05 3.05810e+04 -9.33211e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 1.28750e+01 1.98917e-04 DD step 94854999 load imb.: force 23.4% Step Time Lambda 94855000 1897100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10924e+03 1.21058e+04 2.39769e+01 7.81002e+01 -8.91180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39955e+04 -1.50633e+04 -1.22860e+05 3.07316e+04 -9.21281e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 6.19947e+00 1.90152e-04 DD step 94859999 load imb.: force 21.7% Step Time Lambda 94860000 1897200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12995e+03 1.18657e+04 1.96189e+01 5.63843e+01 -8.93946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41477e+04 -1.50480e+04 -1.23519e+05 3.06130e+04 -9.29056e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 1.39396e+01 1.96544e-04 DD step 94864999 load imb.: force 23.2% Step Time Lambda 94865000 1897300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12199e+03 1.18875e+04 1.53217e+01 7.17840e+01 -8.91146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40868e+04 -1.49891e+04 -1.23094e+05 3.10171e+04 -9.20768e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 5.38051e+01 1.98205e-04 DD step 94869999 load imb.: force 23.4% Step Time Lambda 94870000 1897400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96011e+03 1.16360e+04 2.02876e+01 3.69967e+01 -8.93997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35902e+04 -1.48926e+04 -1.23229e+05 3.05009e+04 -9.27282e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 -1.61518e+01 1.88046e-04 DD step 94874999 load imb.: force 22.3% Step Time Lambda 94875000 1897500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00058e+03 1.19036e+04 1.91948e+01 7.53112e+01 -8.89783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.51541e+04 -1.23398e+05 3.09940e+04 -9.24038e+04 Temperature Pressure (bar) Constr. rmsd 3.03559e+02 -3.66296e+01 1.96795e-04 DD step 94879999 load imb.: force 24.2% Step Time Lambda 94880000 1897600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05312e+03 1.18493e+04 2.59136e+01 7.30993e+01 -8.84245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45254e+04 -1.51022e+04 -1.23051e+05 3.08310e+04 -9.22197e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 1.01655e+02 2.00432e-04 DD step 94884999 load imb.: force 20.3% Step Time Lambda 94885000 1897700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03729e+03 1.16754e+04 1.70654e+01 7.09177e+01 -8.95752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38606e+04 -1.49198e+04 -1.23555e+05 3.03239e+04 -9.32310e+04 Temperature Pressure (bar) Constr. rmsd 2.96996e+02 8.27314e+01 1.96979e-04 DD step 94889999 load imb.: force 20.8% Step Time Lambda 94890000 1897800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04347e+03 1.20015e+04 2.78464e+01 4.76019e+01 -8.92850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37848e+04 -1.51150e+04 -1.23064e+05 3.13131e+04 -9.17513e+04 Temperature Pressure (bar) Constr. rmsd 3.06684e+02 -2.36019e+01 2.08698e-04 DD step 94894999 load imb.: force 19.4% Step Time Lambda 94895000 1897900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12000e+03 1.17993e+04 2.05965e+01 5.39791e+01 -8.98873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37373e+04 -1.49534e+04 -1.23584e+05 3.05495e+04 -9.30346e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 -1.37751e+02 2.15852e-04 DD step 94899999 load imb.: force 21.8% Step Time Lambda 94900000 1898000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93392e+03 1.18337e+04 1.91293e+01 6.35870e+01 -8.89569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38392e+04 -1.49577e+04 -1.22903e+05 3.02241e+04 -9.26793e+04 Temperature Pressure (bar) Constr. rmsd 2.96018e+02 2.34927e+00 2.06562e-04 DD step 94904999 load imb.: force 24.1% Step Time Lambda 94905000 1898100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07507e+03 1.18422e+04 2.30476e+01 6.74126e+01 -8.96839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34024e+04 -1.50093e+04 -1.23088e+05 3.02813e+04 -9.28066e+04 Temperature Pressure (bar) Constr. rmsd 2.96579e+02 1.71411e+01 2.01087e-04 DD step 94909999 load imb.: force 21.0% Step Time Lambda 94910000 1898200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20624e+03 1.19060e+04 2.85659e+01 5.97614e+01 -8.96169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37564e+04 -1.50348e+04 -1.23207e+05 3.06808e+04 -9.25267e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -6.43740e+01 1.88465e-04 DD step 94914999 load imb.: force 21.9% Step Time Lambda 94915000 1898300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05719e+03 1.17665e+04 2.19360e+01 3.64454e+01 -8.88138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37583e+04 -1.49351e+04 -1.22625e+05 3.02992e+04 -9.23259e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 2.84219e+01 1.93902e-04 DD step 94919999 load imb.: force 22.8% Step Time Lambda 94920000 1898400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10640e+03 1.19369e+04 1.55506e+01 5.00490e+01 -8.91150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40670e+04 -1.51560e+04 -1.23229e+05 3.09126e+04 -9.23165e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 -9.19646e+00 2.03896e-04 DD step 94924999 load imb.: force 23.5% Step Time Lambda 94925000 1898500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97400e+03 1.16979e+04 2.09698e+01 7.32133e+01 -8.93282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32354e+04 -1.48769e+04 -1.22674e+05 3.06103e+04 -9.20642e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 1.94096e+01 2.04289e-04 DD step 94929999 load imb.: force 24.3% Step Time Lambda 94930000 1898600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10839e+03 1.18356e+04 1.30418e+01 5.23789e+01 -8.98561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40428e+04 -1.49473e+04 -1.23837e+05 3.04456e+04 -9.33913e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -2.09148e+01 2.08502e-04 DD step 94934999 load imb.: force 21.5% Step Time Lambda 94935000 1898700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19047e+03 1.21357e+04 1.04845e+01 6.13508e+01 -8.95626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44762e+04 -1.51314e+04 -1.23772e+05 3.05816e+04 -9.31907e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 3.60369e+01 1.96586e-04 DD step 94939999 load imb.: force 20.6% Step Time Lambda 94940000 1898800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18061e+03 1.18327e+04 2.40326e+01 5.55944e+01 -8.90718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34444e+04 -1.49917e+04 -1.22415e+05 3.04239e+04 -9.19911e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 5.92720e+01 1.98448e-04 DD step 94944999 load imb.: force 22.9% Step Time Lambda 94945000 1898900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04822e+03 1.17661e+04 1.62488e+01 4.87159e+01 -8.96449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37673e+04 -1.49819e+04 -1.23515e+05 3.05654e+04 -9.29493e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 5.60476e+01 1.95135e-04 DD step 94949999 load imb.: force 20.1% Step Time Lambda 94950000 1899000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00405e+03 1.18568e+04 7.49685e+00 5.57106e+01 -8.91813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39437e+04 -1.50049e+04 -1.23206e+05 3.08302e+04 -9.23757e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 7.46618e+01 1.97913e-04 DD step 94954999 load imb.: force 20.7% Step Time Lambda 94955000 1899100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01886e+03 1.19655e+04 2.31225e+01 6.50102e+01 -8.96343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36097e+04 -1.50337e+04 -1.23205e+05 3.03251e+04 -9.28801e+04 Temperature Pressure (bar) Constr. rmsd 2.97008e+02 -2.68881e+01 1.88650e-04 DD step 94959999 load imb.: force 24.0% Step Time Lambda 94960000 1899200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99404e+03 1.19531e+04 2.16514e+01 5.83349e+01 -8.96169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41477e+04 -1.51201e+04 -1.23858e+05 3.06825e+04 -9.31751e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 8.12984e+01 1.89368e-04 DD step 94964999 load imb.: force 22.5% Step Time Lambda 94965000 1899300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07592e+03 1.17585e+04 2.99227e+00 6.30185e+01 -8.93065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36143e+04 -1.49763e+04 -1.22997e+05 3.04015e+04 -9.25952e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 -1.20218e+01 1.89792e-04 DD step 94969999 load imb.: force 20.4% Step Time Lambda 94970000 1899400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14420e+03 1.20262e+04 1.55725e+01 7.13951e+01 -8.93525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36041e+04 -1.51670e+04 -1.22866e+05 3.02102e+04 -9.26560e+04 Temperature Pressure (bar) Constr. rmsd 2.95882e+02 -4.16578e+01 1.87982e-04 DD step 94974999 load imb.: force 23.4% Step Time Lambda 94975000 1899500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00281e+03 1.17474e+04 1.02237e+01 7.54699e+01 -8.94286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40834e+04 -1.50568e+04 -1.23733e+05 3.07596e+04 -9.29732e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 -2.99532e+01 2.00476e-04 DD step 94979999 load imb.: force 20.3% Step Time Lambda 94980000 1899600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10996e+03 1.19063e+04 3.66892e+01 5.92770e+01 -8.91752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39437e+04 -1.49705e+04 -1.22977e+05 3.09943e+04 -9.19830e+04 Temperature Pressure (bar) Constr. rmsd 3.03561e+02 3.99838e+01 2.10610e-04 DD step 94984999 load imb.: force 22.0% Step Time Lambda 94985000 1899700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11432e+03 1.17695e+04 1.93353e+01 4.54516e+01 -8.89599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41104e+04 -1.49861e+04 -1.23108e+05 3.07715e+04 -9.23362e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 -1.75420e+01 1.97181e-04 DD step 94989999 load imb.: force 24.2% Step Time Lambda 94990000 1899800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08874e+03 1.21129e+04 2.12191e+01 4.10322e+01 -8.93019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42127e+04 -1.51362e+04 -1.23387e+05 3.06338e+04 -9.27530e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 -7.10421e+00 1.96751e-04 DD step 94994999 load imb.: force 19.2% Step Time Lambda 94995000 1899900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02256e+03 1.18598e+04 9.44482e+00 5.28114e+01 -8.90211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38712e+04 -1.51132e+04 -1.23061e+05 3.04204e+04 -9.26405e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 -5.20674e+00 1.95673e-04 DD step 94999999 load imb.: force 22.0% Step Time Lambda 95000000 1900000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93840e+03 1.19440e+04 2.22242e+01 5.38340e+01 -8.91470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41202e+04 -1.51038e+04 -1.23413e+05 3.11602e+04 -9.22524e+04 Temperature Pressure (bar) Constr. rmsd 3.05186e+02 -4.11659e+01 2.02024e-04 DD step 95004999 load imb.: force 25.5% Step Time Lambda 95005000 1900100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01499e+03 1.17410e+04 1.73792e+01 6.77524e+01 -8.94938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35962e+04 -1.49686e+04 -1.23218e+05 3.08551e+04 -9.23624e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 -6.66718e+01 1.82079e-04 DD step 95009999 load imb.: force 20.9% Step Time Lambda 95010000 1900200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89010e+03 1.15961e+04 7.77295e+00 6.00382e+01 -8.91418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41192e+04 -1.48935e+04 -1.23600e+05 3.11532e+04 -9.24473e+04 Temperature Pressure (bar) Constr. rmsd 3.05118e+02 -1.29792e+01 1.95364e-04 DD step 95014999 load imb.: force 22.5% Step Time Lambda 95015000 1900300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99476e+03 1.18591e+04 8.31141e+00 7.26233e+01 -8.95928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41504e+04 -1.50013e+04 -1.23810e+05 3.09468e+04 -9.28628e+04 Temperature Pressure (bar) Constr. rmsd 3.03096e+02 7.98553e+01 1.90171e-04 DD step 95019999 load imb.: force 22.6% Step Time Lambda 95020000 1900400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11412e+03 1.19640e+04 2.74278e+01 5.67675e+01 -8.99536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40783e+04 -1.50276e+04 -1.23897e+05 3.06037e+04 -9.32935e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -3.12980e+01 2.02567e-04 DD step 95024999 load imb.: force 26.3% Step Time Lambda 95025000 1900500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21367e+03 1.18665e+04 1.09624e+01 6.69217e+01 -8.89075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43219e+04 -1.50474e+04 -1.23119e+05 3.09101e+04 -9.22086e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 9.54858e+00 2.00790e-04 DD step 95029999 load imb.: force 24.2% Step Time Lambda 95030000 1900600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04883e+03 1.18777e+04 1.36401e+01 5.48165e+01 -9.00518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35997e+04 -1.50878e+04 -1.23744e+05 3.07229e+04 -9.30215e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 3.77805e+01 1.91347e-04 DD step 95034999 load imb.: force 21.4% Step Time Lambda 95035000 1900700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97504e+03 1.18388e+04 1.61506e+01 5.98998e+01 -8.93808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44298e+04 -1.50286e+04 -1.23949e+05 3.10299e+04 -9.29194e+04 Temperature Pressure (bar) Constr. rmsd 3.03911e+02 3.72870e+01 1.97678e-04 DD step 95039999 load imb.: force 21.2% Step Time Lambda 95040000 1900800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09452e+03 1.20167e+04 1.26695e+01 4.35709e+01 -8.96452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39882e+04 -1.51855e+04 -1.23651e+05 3.03565e+04 -9.32948e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 3.56680e+01 1.98076e-04 DD step 95044999 load imb.: force 20.2% Step Time Lambda 95045000 1900900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05329e+03 1.18240e+04 2.72834e+01 5.08299e+01 -8.95009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38790e+04 -1.49995e+04 -1.23424e+05 3.04031e+04 -9.30209e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 3.64862e+01 2.04923e-04 DD step 95049999 load imb.: force 22.2% Step Time Lambda 95050000 1901000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11605e+03 1.19006e+04 1.55181e+01 5.54994e+01 -8.95355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39340e+04 -1.50878e+04 -1.23470e+05 3.02853e+04 -9.31843e+04 Temperature Pressure (bar) Constr. rmsd 2.96618e+02 4.22092e+01 1.88021e-04 DD step 95054999 load imb.: force 22.4% Step Time Lambda 95055000 1901100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94957e+03 1.19326e+04 2.02218e+01 5.22176e+01 -8.93483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39443e+04 -1.50866e+04 -1.23425e+05 3.07606e+04 -9.26639e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 9.37313e+00 1.83836e-04 DD step 95059999 load imb.: force 22.5% Step Time Lambda 95060000 1901200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95757e+03 1.16055e+04 1.36670e+01 5.97474e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39235e+04 -1.49014e+04 -1.23448e+05 3.04823e+04 -9.29657e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 1.88915e+01 1.94862e-04 Writing checkpoint, step 95063710 at Fri Apr 3 19:40:48 2015 DD step 95064999 load imb.: force 21.2% Step Time Lambda 95065000 1901300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13952e+03 1.16709e+04 1.25419e+01 4.01984e+01 -8.96733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40473e+04 -1.50461e+04 -1.23904e+05 3.04434e+04 -9.34601e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 5.04066e+01 1.91489e-04 DD step 95069999 load imb.: force 22.8% Step Time Lambda 95070000 1901400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09583e+03 1.17101e+04 1.99948e+01 4.14989e+01 -8.97664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33209e+04 -1.50476e+04 -1.23267e+05 3.05478e+04 -9.27197e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 -9.49656e-02 1.99605e-04 DD step 95074999 load imb.: force 22.6% Step Time Lambda 95075000 1901500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83811e+03 1.18405e+04 1.83431e+01 6.54323e+01 -8.92837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44514e+04 -1.49732e+04 -1.23946e+05 3.09234e+04 -9.30226e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 -9.70007e+00 1.97095e-04 DD step 95079999 load imb.: force 21.0% Step Time Lambda 95080000 1901600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05497e+03 1.17430e+04 1.97293e+01 5.73982e+01 -8.96075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39171e+04 -1.50108e+04 -1.23660e+05 3.07493e+04 -9.29110e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 2.11029e+01 1.86137e-04 DD step 95084999 load imb.: force 19.4% Step Time Lambda 95085000 1901700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10309e+03 1.22270e+04 2.31480e+01 4.99426e+01 -8.98419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48033e+04 -1.52587e+04 -1.24501e+05 3.08672e+04 -9.36335e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 9.98760e+01 1.95822e-04 DD step 95089999 load imb.: force 26.0% Step Time Lambda 95090000 1901800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14799e+03 1.17470e+04 1.46883e+01 4.70007e+01 -8.99282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33267e+04 -1.50039e+04 -1.23302e+05 3.09499e+04 -9.23522e+04 Temperature Pressure (bar) Constr. rmsd 3.03127e+02 -7.89022e+01 2.08555e-04 DD step 95094999 load imb.: force 21.9% Step Time Lambda 95095000 1901900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15088e+03 1.18764e+04 1.62165e+01 6.97713e+01 -8.94475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42817e+04 -1.51061e+04 -1.23722e+05 3.01767e+04 -9.35453e+04 Temperature Pressure (bar) Constr. rmsd 2.95554e+02 -2.12147e+01 1.95081e-04 DD step 95099999 load imb.: force 21.5% Step Time Lambda 95100000 1902000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92684e+03 1.20907e+04 2.68949e+01 5.26146e+01 -8.91773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43049e+04 -1.51147e+04 -1.23500e+05 3.06285e+04 -9.28714e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 -5.62432e+01 1.89242e-04 DD step 95104999 load imb.: force 24.3% Step Time Lambda 95105000 1902100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22160e+03 1.20852e+04 1.63654e+01 6.34211e+01 -8.95266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47115e+04 -1.51984e+04 -1.24050e+05 3.06762e+04 -9.33737e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 4.91694e+01 1.96475e-04 DD step 95109999 load imb.: force 23.0% Step Time Lambda 95110000 1902200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99904e+03 1.19912e+04 2.68160e+01 4.65812e+01 -8.90763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46184e+04 -1.50165e+04 -1.23648e+05 3.05690e+04 -9.30786e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 -9.99108e+01 1.99564e-04 DD step 95114999 load imb.: force 21.9% Step Time Lambda 95115000 1902300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22915e+03 1.19581e+04 1.76880e+01 7.99086e+01 -8.91970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36574e+04 -1.51088e+04 -1.22678e+05 3.08871e+04 -9.17913e+04 Temperature Pressure (bar) Constr. rmsd 3.02511e+02 -4.92147e+01 1.92457e-04 DD step 95119999 load imb.: force 22.9% Step Time Lambda 95120000 1902400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91047e+03 1.17463e+04 1.08707e+01 6.04312e+01 -8.99027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37054e+04 -1.49203e+04 -1.23800e+05 3.04574e+04 -9.33429e+04 Temperature Pressure (bar) Constr. rmsd 2.98303e+02 2.27234e+01 2.03177e-04 DD step 95124999 load imb.: force 26.4% Step Time Lambda 95125000 1902500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07383e+03 1.18968e+04 1.58555e+01 5.51920e+01 -8.97277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37462e+04 -1.50190e+04 -1.23451e+05 3.07380e+04 -9.27133e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -1.56120e+00 1.95822e-04 DD step 95129999 load imb.: force 20.4% Step Time Lambda 95130000 1902600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02516e+03 1.19607e+04 2.31040e+01 7.65627e+01 -8.93859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46494e+04 -1.50081e+04 -1.23958e+05 3.04629e+04 -9.34949e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 1.60206e+02 2.06134e-04 DD step 95134999 load imb.: force 21.5% Step Time Lambda 95135000 1902700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26444e+03 1.17558e+04 1.37318e+01 5.86759e+01 -8.92790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36075e+04 -1.50365e+04 -1.22830e+05 3.04492e+04 -9.23812e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 -1.51834e+01 1.90862e-04 DD step 95139999 load imb.: force 20.1% Step Time Lambda 95140000 1902800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96866e+03 1.16848e+04 1.76129e+01 1.02254e+02 -8.92579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41472e+04 -1.49448e+04 -1.23576e+05 3.05062e+04 -9.30703e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 4.39402e+01 1.91233e-04 DD step 95144999 load imb.: force 21.3% Step Time Lambda 95145000 1902900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09523e+03 1.18694e+04 3.32836e+01 6.31002e+01 -8.90181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39297e+04 -1.50652e+04 -1.22952e+05 3.08345e+04 -9.21175e+04 Temperature Pressure (bar) Constr. rmsd 3.01997e+02 -8.88494e+01 1.90508e-04 DD step 95149999 load imb.: force 20.5% Step Time Lambda 95150000 1903000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15663e+03 1.18731e+04 2.12330e+01 4.31536e+01 -8.96510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.50966e+04 -1.23660e+05 3.03674e+04 -9.32921e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 -4.91946e+01 1.95642e-04 DD step 95154999 load imb.: force 22.0% Step Time Lambda 95155000 1903100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12438e+03 1.18335e+04 1.34929e+01 4.58763e+01 -8.95909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40066e+04 -1.50273e+04 -1.23608e+05 3.02296e+04 -9.33780e+04 Temperature Pressure (bar) Constr. rmsd 2.96072e+02 -4.61862e+01 1.93493e-04 DD step 95159999 load imb.: force 20.9% Step Time Lambda 95160000 1903200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02386e+03 1.18813e+04 1.66776e+01 6.37150e+01 -8.98903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35034e+04 -1.51185e+04 -1.23527e+05 3.06922e+04 -9.28345e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -9.23524e+01 2.04697e-04 DD step 95164999 load imb.: force 23.2% Step Time Lambda 95165000 1903300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28071e+03 1.19337e+04 9.54194e+00 7.54312e+01 -8.98445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33595e+04 -1.50156e+04 -1.22920e+05 3.03635e+04 -9.25567e+04 Temperature Pressure (bar) Constr. rmsd 2.97384e+02 3.74528e+01 1.98038e-04 DD step 95169999 load imb.: force 21.6% Step Time Lambda 95170000 1903400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15681e+03 1.17202e+04 1.89617e+01 5.32392e+01 -8.96932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35479e+04 -1.49632e+04 -1.23255e+05 3.05583e+04 -9.26967e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 -4.61053e+01 1.95509e-04 DD step 95174999 load imb.: force 25.6% Step Time Lambda 95175000 1903500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16329e+03 1.19897e+04 1.02256e+01 6.20248e+01 -8.91578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36654e+04 -1.50028e+04 -1.22601e+05 3.06245e+04 -9.19762e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 1.01811e+02 1.92194e-04 DD step 95179999 load imb.: force 20.5% Step Time Lambda 95180000 1903600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91304e+03 1.17418e+04 1.54817e+01 4.51784e+01 -8.93384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35493e+04 -1.49073e+04 -1.23079e+05 3.11225e+04 -9.19569e+04 Temperature Pressure (bar) Constr. rmsd 3.04818e+02 -1.33615e+01 1.92266e-04 DD step 95184999 load imb.: force 23.9% Step Time Lambda 95185000 1903700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97511e+03 1.18056e+04 2.60267e+01 5.40202e+01 -8.94768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36848e+04 -1.49210e+04 -1.23222e+05 3.04191e+04 -9.28027e+04 Temperature Pressure (bar) Constr. rmsd 2.97928e+02 9.82410e+01 2.01789e-04 DD step 95189999 load imb.: force 22.2% Step Time Lambda 95190000 1903800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04926e+03 1.20372e+04 2.54644e+01 6.78107e+01 -8.92842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42405e+04 -1.50270e+04 -1.23372e+05 3.05576e+04 -9.28144e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 5.35394e+00 1.91237e-04 DD step 95194999 load imb.: force 22.1% Step Time Lambda 95195000 1903900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24048e+03 1.17164e+04 1.06117e+01 6.87125e+01 -8.95769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36914e+04 -1.50420e+04 -1.23274e+05 3.02543e+04 -9.30199e+04 Temperature Pressure (bar) Constr. rmsd 2.96314e+02 -1.40235e+01 1.92698e-04 DD step 95199999 load imb.: force 22.4% Step Time Lambda 95200000 1904000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99155e+03 1.18998e+04 6.35335e+00 6.02443e+01 -8.95051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40286e+04 -1.50785e+04 -1.23654e+05 3.09660e+04 -9.26883e+04 Temperature Pressure (bar) Constr. rmsd 3.03284e+02 1.97998e+01 2.32897e-04 DD step 95204999 load imb.: force 21.8% Step Time Lambda 95205000 1904100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28373e+03 1.17038e+04 9.16920e+00 4.55855e+01 -8.96190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40805e+04 -1.51525e+04 -1.23810e+05 3.09363e+04 -9.28734e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 3.96719e+01 1.99917e-04 DD step 95209999 load imb.: force 22.1% Step Time Lambda 95210000 1904200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91704e+03 1.19705e+04 2.38231e+01 6.08368e+01 -8.89877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47634e+04 -1.51688e+04 -1.23948e+05 3.11629e+04 -9.27848e+04 Temperature Pressure (bar) Constr. rmsd 3.05213e+02 -2.78995e+01 2.00529e-04 DD step 95214999 load imb.: force 21.9% Step Time Lambda 95215000 1904300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98371e+03 1.18542e+04 7.17019e+00 6.34380e+01 -8.92861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37037e+04 -1.50613e+04 -1.23143e+05 3.04064e+04 -9.27361e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 4.39147e+01 1.95721e-04 DD step 95219999 load imb.: force 27.2% Step Time Lambda 95220000 1904400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15970e+03 1.17944e+04 1.72549e+01 5.35879e+01 -8.96998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38240e+04 -1.49586e+04 -1.23457e+05 3.09236e+04 -9.25338e+04 Temperature Pressure (bar) Constr. rmsd 3.02869e+02 4.46428e+01 1.94216e-04 DD step 95224999 load imb.: force 21.5% Step Time Lambda 95225000 1904500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16201e+03 1.18517e+04 2.06361e+01 5.85805e+01 -8.94840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39962e+04 -1.51230e+04 -1.23510e+05 3.07543e+04 -9.27560e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 9.14000e+01 1.93125e-04 DD step 95229999 load imb.: force 22.9% Step Time Lambda 95230000 1904600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97965e+03 1.19738e+04 1.66258e+01 7.20267e+01 -8.94396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36978e+04 -1.51131e+04 -1.23208e+05 3.02547e+04 -9.29537e+04 Temperature Pressure (bar) Constr. rmsd 2.96318e+02 -1.25232e+02 2.00628e-04 DD step 95234999 load imb.: force 23.9% Step Time Lambda 95235000 1904700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88039e+03 1.20314e+04 1.75078e+01 6.13964e+01 -8.96380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30924e+04 -1.49917e+04 -1.22731e+05 3.12026e+04 -9.15288e+04 Temperature Pressure (bar) Constr. rmsd 3.05602e+02 -1.07014e+02 2.00727e-04 DD step 95239999 load imb.: force 26.1% Step Time Lambda 95240000 1904800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12749e+03 1.19486e+04 1.74272e+01 6.11660e+01 -8.97097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40638e+04 -1.50989e+04 -1.23718e+05 3.09298e+04 -9.27878e+04 Temperature Pressure (bar) Constr. rmsd 3.02930e+02 -7.26074e+01 1.99937e-04 DD step 95244999 load imb.: force 21.4% Step Time Lambda 95245000 1904900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88762e+03 1.17882e+04 2.11928e+01 5.74427e+01 -8.90830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38118e+04 -1.48582e+04 -1.22998e+05 3.04496e+04 -9.25489e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 4.79426e+01 1.92270e-04 DD step 95249999 load imb.: force 22.5% Step Time Lambda 95250000 1905000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99095e+03 1.19931e+04 3.60617e+01 6.48228e+01 -8.93667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38572e+04 -1.50271e+04 -1.23166e+05 3.05865e+04 -9.25795e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -4.37579e+01 1.92506e-04 DD step 95254999 load imb.: force 22.0% Step Time Lambda 95255000 1905100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95272e+03 1.18823e+04 1.15073e+01 5.80773e+01 -8.93387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30628e+04 -1.50132e+04 -1.22510e+05 3.08939e+04 -9.16163e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -1.01420e+02 1.96274e-04 DD step 95259999 load imb.: force 21.9% Step Time Lambda 95260000 1905200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89983e+03 1.18017e+04 2.55846e+01 4.96206e+01 -8.96269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36529e+04 -1.49513e+04 -1.23454e+05 3.05104e+04 -9.29441e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 3.54923e+00 1.99175e-04 DD step 95264999 load imb.: force 21.9% Step Time Lambda 95265000 1905300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10774e+03 1.16964e+04 1.64484e+01 7.60225e+01 -8.97919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36089e+04 -1.50088e+04 -1.23513e+05 3.03659e+04 -9.31472e+04 Temperature Pressure (bar) Constr. rmsd 2.97406e+02 -8.19792e+01 2.02677e-04 DD step 95269999 load imb.: force 20.9% Step Time Lambda 95270000 1905400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14267e+03 1.17287e+04 1.31553e+01 7.84981e+01 -8.95697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37033e+04 -1.49835e+04 -1.23294e+05 3.05255e+04 -9.27681e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 -6.21625e+00 2.13397e-04 DD step 95274999 load imb.: force 23.0% Step Time Lambda 95275000 1905500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81058e+03 1.18402e+04 1.37796e+01 5.17560e+01 -8.87832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44534e+04 -1.50432e+04 -1.23563e+05 3.04132e+04 -9.31503e+04 Temperature Pressure (bar) Constr. rmsd 2.97870e+02 -3.33064e+01 2.06039e-04 DD step 95279999 load imb.: force 23.8% Step Time Lambda 95280000 1905600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02884e+03 1.19723e+04 1.66866e+01 5.41145e+01 -8.93849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41358e+04 -1.50120e+04 -1.23461e+05 3.08665e+04 -9.25943e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 -3.08350e+01 1.94747e-04 DD step 95284999 load imb.: force 23.1% Step Time Lambda 95285000 1905700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02489e+03 1.17642e+04 1.24937e+01 4.00978e+01 -8.95480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39932e+04 -1.50141e+04 -1.23714e+05 3.05065e+04 -9.32071e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 -2.35825e+01 1.90634e-04 DD step 95289999 load imb.: force 21.4% Step Time Lambda 95290000 1905800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01920e+03 1.20051e+04 1.89194e+01 4.55938e+01 -8.89169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40759e+04 -1.50096e+04 -1.22914e+05 3.11944e+04 -9.17192e+04 Temperature Pressure (bar) Constr. rmsd 3.05521e+02 2.57601e+01 2.08564e-04 DD step 95294999 load imb.: force 19.8% Step Time Lambda 95295000 1905900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96201e+03 1.17559e+04 9.40518e+00 4.34541e+01 -8.93328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40703e+04 -1.49966e+04 -1.23629e+05 3.07731e+04 -9.28557e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 8.98998e+00 2.06960e-04 DD step 95299999 load imb.: force 22.6% Step Time Lambda 95300000 1906000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83756e+03 1.17200e+04 1.88086e+01 5.06799e+01 -8.89867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42963e+04 -1.49668e+04 -1.23623e+05 3.03450e+04 -9.32777e+04 Temperature Pressure (bar) Constr. rmsd 2.97202e+02 -3.51472e+01 1.97919e-04 DD step 95304999 load imb.: force 23.3% Step Time Lambda 95305000 1906100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02286e+03 1.19547e+04 1.86209e+01 6.41397e+01 -8.92575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42835e+04 -1.50959e+04 -1.23577e+05 3.07075e+04 -9.28691e+04 Temperature Pressure (bar) Constr. rmsd 3.00753e+02 -8.89687e+01 2.09008e-04 DD step 95309999 load imb.: force 21.4% Step Time Lambda 95310000 1906200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99813e+03 1.18509e+04 1.23534e+01 5.74904e+01 -8.91720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39596e+04 -1.50207e+04 -1.23233e+05 3.05956e+04 -9.26378e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 -3.25743e+00 1.91868e-04 DD step 95314999 load imb.: force 19.5% Step Time Lambda 95315000 1906300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10375e+03 1.22585e+04 1.12833e+01 5.10951e+01 -8.90952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43984e+04 -1.51426e+04 -1.23212e+05 3.03324e+04 -9.28792e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 -3.50424e+01 1.96453e-04 DD step 95319999 load imb.: force 24.8% Step Time Lambda 95320000 1906400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03375e+03 1.19808e+04 2.10618e+01 6.26512e+01 -8.92829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41437e+04 -1.50929e+04 -1.23421e+05 3.05948e+04 -9.28264e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -6.39920e+01 1.95304e-04 DD step 95324999 load imb.: force 21.9% Step Time Lambda 95325000 1906500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02238e+03 1.17803e+04 8.05028e+00 7.13792e+01 -8.94967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36506e+04 -1.50110e+04 -1.23276e+05 3.06958e+04 -9.25804e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 -9.34906e+00 1.99118e-04 DD step 95329999 load imb.: force 21.4% Step Time Lambda 95330000 1906600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96709e+03 1.19320e+04 2.02104e+01 5.81666e+01 -8.95434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37195e+04 -1.51516e+04 -1.23437e+05 3.06153e+04 -9.28218e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 -4.13680e+01 1.90213e-04 DD step 95334999 load imb.: force 20.6% Step Time Lambda 95335000 1906700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07990e+03 1.19527e+04 1.20412e+01 5.72100e+01 -8.96641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45130e+04 -1.50754e+04 -1.24151e+05 3.08389e+04 -9.33116e+04 Temperature Pressure (bar) Constr. rmsd 3.02040e+02 2.15912e+01 1.99970e-04 DD step 95339999 load imb.: force 23.2% Step Time Lambda 95340000 1906800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13994e+03 1.18475e+04 1.90885e+01 4.62667e+01 -8.93741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37604e+04 -1.50543e+04 -1.23136e+05 3.07864e+04 -9.23497e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 1.01948e+02 2.15278e-04 DD step 95344999 load imb.: force 20.7% Step Time Lambda 95345000 1906900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04048e+03 1.21395e+04 1.39173e+01 6.90052e+01 -8.92809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39404e+04 -1.51091e+04 -1.23067e+05 3.05085e+04 -9.25589e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 -1.13138e+02 1.99439e-04 DD step 95349999 load imb.: force 23.3% Step Time Lambda 95350000 1907000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10563e+03 1.20450e+04 1.53470e+01 5.73327e+01 -8.92578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40720e+04 -1.50322e+04 -1.23139e+05 3.05126e+04 -9.26260e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 -1.04677e+02 1.89598e-04 DD step 95354999 load imb.: force 22.9% Step Time Lambda 95355000 1907100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03036e+03 1.17232e+04 2.38802e+01 5.70486e+01 -8.96501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35246e+04 -1.49894e+04 -1.23330e+05 3.09140e+04 -9.24156e+04 Temperature Pressure (bar) Constr. rmsd 3.02776e+02 -5.94065e+00 1.98222e-04 DD step 95359999 load imb.: force 19.9% Step Time Lambda 95360000 1907200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19015e+03 1.18355e+04 2.12261e+01 6.83417e+01 -8.92246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37582e+04 -1.49485e+04 -1.22816e+05 3.08290e+04 -9.19871e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 6.36635e+01 1.94683e-04 DD step 95364999 load imb.: force 21.1% Step Time Lambda 95365000 1907300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93052e+03 1.19926e+04 2.27307e+01 7.15083e+01 -8.97521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39624e+04 -1.50101e+04 -1.23707e+05 3.07583e+04 -9.29488e+04 Temperature Pressure (bar) Constr. rmsd 3.01251e+02 -5.37662e+01 1.96374e-04 DD step 95369999 load imb.: force 23.7% Step Time Lambda 95370000 1907400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96004e+03 1.19169e+04 1.53599e+01 5.35828e+01 -8.89010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46375e+04 -1.51415e+04 -1.23734e+05 3.04789e+04 -9.32552e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 1.77002e+00 1.88156e-04 DD step 95374999 load imb.: force 21.2% Step Time Lambda 95375000 1907500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17823e+03 1.20238e+04 7.73968e+00 4.91219e+01 -8.91290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48851e+04 -1.51725e+04 -1.23928e+05 3.05472e+04 -9.33806e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 4.70561e+01 2.07191e-04 DD step 95379999 load imb.: force 23.5% Step Time Lambda 95380000 1907600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94501e+03 1.19301e+04 1.89632e+01 6.52580e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.49716e+04 -1.23406e+05 3.06969e+04 -9.27094e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 2.01547e+01 1.90421e-04 DD step 95384999 load imb.: force 22.9% Step Time Lambda 95385000 1907700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00796e+03 1.19254e+04 1.25428e+01 6.74943e+01 -8.91062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47262e+04 -1.52072e+04 -1.24026e+05 3.03547e+04 -9.36715e+04 Temperature Pressure (bar) Constr. rmsd 2.97297e+02 -4.01143e-01 1.91211e-04 DD step 95389999 load imb.: force 20.2% Step Time Lambda 95390000 1907800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14445e+03 1.18265e+04 1.97764e+01 5.62834e+01 -8.94151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39431e+04 -1.50130e+04 -1.23324e+05 3.07899e+04 -9.25343e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 -4.22868e+01 1.98793e-04 DD step 95394999 load imb.: force 24.2% Step Time Lambda 95395000 1907900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91643e+03 1.19769e+04 2.73084e+01 5.75586e+01 -8.92666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42647e+04 -1.50948e+04 -1.23648e+05 3.09946e+04 -9.26533e+04 Temperature Pressure (bar) Constr. rmsd 3.03564e+02 8.15490e+01 2.04959e-04 DD step 95399999 load imb.: force 20.9% Step Time Lambda 95400000 1908000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25415e+03 1.20966e+04 1.95489e+01 5.72578e+01 -8.94716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46571e+04 -1.52269e+04 -1.23928e+05 3.02608e+04 -9.36672e+04 Temperature Pressure (bar) Constr. rmsd 2.96378e+02 -1.52153e+01 2.07635e-04 DD step 95404999 load imb.: force 24.3% Step Time Lambda 95405000 1908100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26952e+03 1.18040e+04 1.91218e+01 7.05653e+01 -8.93019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38039e+04 -1.50188e+04 -1.22961e+05 3.00799e+04 -9.28815e+04 Temperature Pressure (bar) Constr. rmsd 2.94606e+02 -4.43375e+01 1.92066e-04 DD step 95409999 load imb.: force 23.9% Step Time Lambda 95410000 1908200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98226e+03 1.19571e+04 1.55512e+01 4.83924e+01 -8.94741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36898e+04 -1.50464e+04 -1.23207e+05 3.12521e+04 -9.19549e+04 Temperature Pressure (bar) Constr. rmsd 3.06086e+02 -2.45384e+01 1.99986e-04 DD step 95414999 load imb.: force 21.2% Step Time Lambda 95415000 1908300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17361e+03 1.17762e+04 1.63977e+01 7.94980e+01 -8.93425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35724e+04 -1.49415e+04 -1.22811e+05 3.04427e+04 -9.23680e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 5.22200e+01 2.02741e-04 DD step 95419999 load imb.: force 23.4% Step Time Lambda 95420000 1908400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19419e+03 1.19648e+04 1.62521e+01 4.63205e+01 -8.90953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43294e+04 -1.50125e+04 -1.23216e+05 3.08293e+04 -9.23864e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 3.64449e+01 1.95666e-04 DD step 95424999 load imb.: force 24.0% Step Time Lambda 95425000 1908500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04073e+03 1.18710e+04 2.35916e+01 4.90767e+01 -8.92917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35288e+04 -1.50153e+04 -1.22851e+05 3.07383e+04 -9.21131e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 1.69929e+01 2.09421e-04 DD step 95429999 load imb.: force 21.1% Step Time Lambda 95430000 1908600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03168e+03 1.17560e+04 2.17021e+01 6.69563e+01 -8.96801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40090e+04 -1.49530e+04 -1.23766e+05 3.09187e+04 -9.28470e+04 Temperature Pressure (bar) Constr. rmsd 3.02821e+02 -6.14147e+01 1.98955e-04 DD step 95434999 load imb.: force 22.3% Step Time Lambda 95435000 1908700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93734e+03 1.20099e+04 1.76871e+01 4.92605e+01 -8.98189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41654e+04 -1.50711e+04 -1.24041e+05 3.08004e+04 -9.32407e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 2.33944e+01 1.96105e-04 DD step 95439999 load imb.: force 22.4% Step Time Lambda 95440000 1908800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07779e+03 1.18842e+04 1.39294e+01 5.76044e+01 -8.93377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41244e+04 -1.50575e+04 -1.23486e+05 3.08690e+04 -9.26171e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 -1.77509e+01 2.13143e-04 DD step 95444999 load imb.: force 22.9% Step Time Lambda 95445000 1908900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23694e+03 1.19874e+04 1.79668e+01 5.97419e+01 -8.89283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.51861e+04 -1.23298e+05 3.06516e+04 -9.26467e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 3.38045e+01 1.95591e-04 DD step 95449999 load imb.: force 21.6% Step Time Lambda 95450000 1909000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17774e+03 1.19158e+04 1.95306e+01 6.44909e+01 -8.88119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44661e+04 -1.51018e+04 -1.23202e+05 3.06999e+04 -9.25024e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 1.29692e+02 2.02425e-04 DD step 95454999 load imb.: force 21.4% Step Time Lambda 95455000 1909100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08358e+03 1.19548e+04 2.34583e+01 7.06142e+01 -8.95042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39696e+04 -1.50443e+04 -1.23386e+05 3.01612e+04 -9.32244e+04 Temperature Pressure (bar) Constr. rmsd 2.95402e+02 -1.77818e+01 1.91148e-04 DD step 95459999 load imb.: force 22.9% Step Time Lambda 95460000 1909200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04343e+03 1.17797e+04 3.04119e+01 6.68813e+01 -8.90062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35948e+04 -1.49584e+04 -1.22639e+05 3.03387e+04 -9.23002e+04 Temperature Pressure (bar) Constr. rmsd 2.97140e+02 2.10710e+01 1.96704e-04 DD step 95464999 load imb.: force 22.0% Step Time Lambda 95465000 1909300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94128e+03 1.18111e+04 1.84600e+01 5.36663e+01 -8.92530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39179e+04 -1.51171e+04 -1.23464e+05 3.08149e+04 -9.26487e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 4.00843e+01 2.01215e-04 DD step 95469999 load imb.: force 20.4% Step Time Lambda 95470000 1909400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08874e+03 1.18860e+04 1.43830e+01 6.34377e+01 -8.87522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38363e+04 -1.48985e+04 -1.22434e+05 3.04819e+04 -9.19525e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 1.96341e+01 1.96485e-04 DD step 95474999 load imb.: force 19.8% Step Time Lambda 95475000 1909500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02342e+03 1.18323e+04 1.79708e+01 4.96931e+01 -8.88106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44708e+04 -1.50635e+04 -1.23422e+05 3.07152e+04 -9.27064e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 -1.41315e+01 2.03134e-04 DD step 95479999 load imb.: force 26.9% Step Time Lambda 95480000 1909600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16100e+03 1.21318e+04 9.02557e+00 3.83665e+01 -8.95054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.51504e+04 -1.23525e+05 3.09866e+04 -9.25386e+04 Temperature Pressure (bar) Constr. rmsd 3.03486e+02 1.91785e+01 1.98346e-04 DD step 95484999 load imb.: force 24.1% Step Time Lambda 95485000 1909700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02175e+03 1.18402e+04 1.65688e+01 7.81848e+01 -8.91235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39516e+04 -1.50922e+04 -1.23211e+05 3.09104e+04 -9.23001e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 -6.62804e+00 1.88603e-04 DD step 95489999 load imb.: force 23.8% Step Time Lambda 95490000 1909800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04919e+03 1.21093e+04 1.18451e+01 5.61038e+01 -8.92723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38522e+04 -1.50419e+04 -1.22940e+05 3.02580e+04 -9.26820e+04 Temperature Pressure (bar) Constr. rmsd 2.96350e+02 -3.22197e+01 1.91749e-04 DD step 95494999 load imb.: force 20.7% Step Time Lambda 95495000 1909900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18926e+03 1.18870e+04 1.33952e+01 6.12228e+01 -8.91504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40007e+04 -1.51986e+04 -1.23199e+05 3.03040e+04 -9.28949e+04 Temperature Pressure (bar) Constr. rmsd 2.96800e+02 3.13157e+01 1.96954e-04 DD step 95499999 load imb.: force 22.1% Step Time Lambda 95500000 1910000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12275e+03 1.19034e+04 2.27960e+01 5.99127e+01 -8.97062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36924e+04 -1.49707e+04 -1.23260e+05 3.08463e+04 -9.24141e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 -6.60333e+01 1.89627e-04 DD step 95504999 load imb.: force 22.0% Step Time Lambda 95505000 1910100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04830e+03 1.17947e+04 1.37615e+01 4.07583e+01 -8.91481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36105e+04 -1.50430e+04 -1.22904e+05 3.08922e+04 -9.20119e+04 Temperature Pressure (bar) Constr. rmsd 3.02562e+02 3.45425e+01 1.92149e-04 DD step 95509999 load imb.: force 21.6% Step Time Lambda 95510000 1910200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11234e+03 1.22391e+04 1.09121e+01 5.69184e+01 -8.95303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40279e+04 -1.52501e+04 -1.23389e+05 3.06396e+04 -9.27494e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 2.71011e+01 1.94998e-04 DD step 95514999 load imb.: force 20.6% Step Time Lambda 95515000 1910300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05366e+03 1.18444e+04 1.30199e+01 6.82544e+01 -8.92351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39734e+04 -1.49696e+04 -1.23199e+05 3.08627e+04 -9.23360e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 5.20888e+00 1.89676e-04 DD step 95519999 load imb.: force 23.6% Step Time Lambda 95520000 1910400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12904e+03 1.18903e+04 1.14699e+01 4.82211e+01 -8.92512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35645e+04 -1.50159e+04 -1.22753e+05 3.10640e+04 -9.16886e+04 Temperature Pressure (bar) Constr. rmsd 3.04244e+02 -5.23828e+01 1.90601e-04 Writing checkpoint, step 95520035 at Fri Apr 3 19:55:48 2015 DD step 95524999 load imb.: force 23.3% Step Time Lambda 95525000 1910500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02572e+03 1.19721e+04 1.27319e+01 5.43908e+01 -8.87794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43326e+04 -1.50408e+04 -1.23088e+05 3.08973e+04 -9.21906e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 -1.82272e+01 1.98693e-04 DD step 95529999 load imb.: force 20.6% Step Time Lambda 95530000 1910600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05295e+03 1.19165e+04 1.65459e+01 4.90048e+01 -8.91408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37541e+04 -1.50366e+04 -1.22896e+05 2.97968e+04 -9.30997e+04 Temperature Pressure (bar) Constr. rmsd 2.91833e+02 -3.26239e+01 1.97413e-04 DD step 95534999 load imb.: force 24.1% Step Time Lambda 95535000 1910700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97998e+03 1.17379e+04 1.43579e+01 7.08582e+01 -8.94700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34785e+04 -1.49527e+04 -1.23098e+05 3.06351e+04 -9.24630e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 1.14268e+02 1.99997e-04 DD step 95539999 load imb.: force 22.7% Step Time Lambda 95540000 1910800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96986e+03 1.19865e+04 2.18036e+01 5.92117e+01 -8.92406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40890e+04 -1.49940e+04 -1.23286e+05 3.10296e+04 -9.22567e+04 Temperature Pressure (bar) Constr. rmsd 3.03907e+02 -3.92808e+01 1.99388e-04 DD step 95544999 load imb.: force 20.2% Step Time Lambda 95545000 1910900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19429e+03 1.18413e+04 1.98157e+01 5.74615e+01 -8.88589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41200e+04 -1.50119e+04 -1.22878e+05 3.08411e+04 -9.20370e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 -7.48943e+01 1.94856e-04 DD step 95549999 load imb.: force 19.1% Step Time Lambda 95550000 1911000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06352e+03 1.21531e+04 1.40646e+01 5.85037e+01 -8.89619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43858e+04 -1.51901e+04 -1.23249e+05 3.06113e+04 -9.26373e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 1.26752e+02 2.04407e-04 DD step 95554999 load imb.: force 26.2% Step Time Lambda 95555000 1911100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85186e+03 1.20067e+04 6.78367e+00 7.71377e+01 -8.95426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37394e+04 -1.49734e+04 -1.23313e+05 3.06432e+04 -9.26697e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 -4.69886e+01 1.98917e-04 DD step 95559999 load imb.: force 23.1% Step Time Lambda 95560000 1911200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09158e+03 1.20152e+04 1.09702e+01 5.39991e+01 -8.93952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36540e+04 -1.50305e+04 -1.22908e+05 3.08754e+04 -9.20325e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 3.02544e+00 1.89272e-04 DD step 95564999 load imb.: force 19.0% Step Time Lambda 95565000 1911300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13557e+03 1.19041e+04 1.19668e+01 4.65698e+01 -8.95383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34069e+04 -1.51173e+04 -1.22964e+05 3.04654e+04 -9.24989e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 -3.30066e+01 1.98560e-04 DD step 95569999 load imb.: force 25.8% Step Time Lambda 95570000 1911400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99992e+03 1.17565e+04 1.88804e+01 5.96564e+01 -8.93374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43681e+04 -1.50732e+04 -1.23944e+05 3.04700e+04 -9.34738e+04 Temperature Pressure (bar) Constr. rmsd 2.98427e+02 3.69414e+01 1.95498e-04 DD step 95574999 load imb.: force 20.9% Step Time Lambda 95575000 1911500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98295e+03 1.17687e+04 3.70301e+01 7.88055e+01 -8.92040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40845e+04 -1.48968e+04 -1.23318e+05 3.08965e+04 -9.24213e+04 Temperature Pressure (bar) Constr. rmsd 3.02603e+02 5.66318e+01 2.02741e-04 DD step 95579999 load imb.: force 22.5% Step Time Lambda 95580000 1911600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99716e+03 1.18523e+04 1.63310e+01 6.36811e+01 -8.96849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44403e+04 -1.49599e+04 -1.24156e+05 3.06503e+04 -9.35053e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 2.44148e+01 1.90511e-04 DD step 95584999 load imb.: force 24.7% Step Time Lambda 95585000 1911700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23384e+03 1.19038e+04 1.18396e+01 5.67541e+01 -8.93930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42522e+04 -1.52075e+04 -1.23646e+05 3.04479e+04 -9.31985e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 -6.79644e+01 1.88146e-04 DD step 95589999 load imb.: force 25.1% Step Time Lambda 95590000 1911800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94818e+03 1.19170e+04 1.35094e+01 5.44371e+01 -8.91480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40393e+04 -1.49737e+04 -1.23228e+05 3.05305e+04 -9.26975e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 1.35042e+01 1.97402e-04 DD step 95594999 load imb.: force 22.2% Step Time Lambda 95595000 1911900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21241e+03 1.18722e+04 1.62361e+01 7.34345e+01 -8.96105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33773e+04 -1.50090e+04 -1.22823e+05 3.10858e+04 -9.17367e+04 Temperature Pressure (bar) Constr. rmsd 3.04458e+02 -2.78271e+01 2.03245e-04 DD step 95599999 load imb.: force 22.4% Step Time Lambda 95600000 1912000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98470e+03 1.18874e+04 1.61011e+01 4.43309e+01 -8.97152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39417e+04 -1.50076e+04 -1.23732e+05 2.99900e+04 -9.37420e+04 Temperature Pressure (bar) Constr. rmsd 2.93725e+02 -1.95550e+00 2.04995e-04 DD step 95604999 load imb.: force 22.5% Step Time Lambda 95605000 1912100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98041e+03 1.18475e+04 2.00706e+01 5.07852e+01 -8.92144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.49036e+04 -1.23015e+05 3.09284e+04 -9.20866e+04 Temperature Pressure (bar) Constr. rmsd 3.02916e+02 3.30413e+01 1.92760e-04 DD step 95609999 load imb.: force 22.0% Step Time Lambda 95610000 1912200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03052e+03 1.16294e+04 1.59267e+01 5.90186e+01 -8.91240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30216e+04 -1.48395e+04 -1.22250e+05 3.10414e+04 -9.12088e+04 Temperature Pressure (bar) Constr. rmsd 3.04022e+02 -1.02485e+01 2.02212e-04 DD step 95614999 load imb.: force 22.7% Step Time Lambda 95615000 1912300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04919e+03 1.15246e+04 1.43001e+01 4.11848e+01 -8.94692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32715e+04 -1.48542e+04 -1.22966e+05 3.09404e+04 -9.20252e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 7.80341e+01 1.95825e-04 DD step 95619999 load imb.: force 21.0% Step Time Lambda 95620000 1912400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94241e+03 1.22066e+04 1.17028e+01 6.19104e+01 -8.88833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47091e+04 -1.51980e+04 -1.23568e+05 3.08732e+04 -9.26945e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 -4.48878e+01 1.89163e-04 DD step 95624999 load imb.: force 20.7% Step Time Lambda 95625000 1912500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92826e+03 1.21225e+04 1.16236e+01 3.79781e+01 -8.89122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46212e+04 -1.51880e+04 -1.23621e+05 3.04924e+04 -9.31286e+04 Temperature Pressure (bar) Constr. rmsd 2.98646e+02 1.32148e+01 2.15867e-04 DD step 95629999 load imb.: force 21.1% Step Time Lambda 95630000 1912600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01731e+03 1.18575e+04 1.72923e+01 7.10711e+01 -8.93526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34138e+04 -1.48721e+04 -1.22675e+05 3.08323e+04 -9.18431e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 3.05208e+01 1.98008e-04 DD step 95634999 load imb.: force 23.3% Step Time Lambda 95635000 1912700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10163e+03 1.19639e+04 2.36823e+01 5.98510e+01 -8.93194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40815e+04 -1.52297e+04 -1.23481e+05 3.05503e+04 -9.29312e+04 Temperature Pressure (bar) Constr. rmsd 2.99213e+02 -8.21513e+01 2.04491e-04 DD step 95639999 load imb.: force 21.8% Step Time Lambda 95640000 1912800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02368e+03 1.17744e+04 1.11160e+01 5.77141e+01 -8.89194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37561e+04 -1.50072e+04 -1.22816e+05 3.06855e+04 -9.21304e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -6.16001e+01 1.91850e-04 DD step 95644999 load imb.: force 19.0% Step Time Lambda 95645000 1912900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96342e+03 1.20037e+04 1.95262e+01 6.22392e+01 -8.91922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35365e+04 -1.49112e+04 -1.22591e+05 3.11118e+04 -9.14791e+04 Temperature Pressure (bar) Constr. rmsd 3.04713e+02 -5.35034e+01 1.99867e-04 DD step 95649999 load imb.: force 21.0% Step Time Lambda 95650000 1913000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06563e+03 1.18454e+04 1.41101e+01 4.96154e+01 -8.98655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35534e+04 -1.49698e+04 -1.23414e+05 3.07252e+04 -9.26887e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 -1.27897e+02 1.98435e-04 DD step 95654999 load imb.: force 23.1% Step Time Lambda 95655000 1913100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06667e+03 1.20813e+04 1.72441e+01 5.40798e+01 -8.92794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37615e+04 -1.51424e+04 -1.22964e+05 3.12323e+04 -9.17318e+04 Temperature Pressure (bar) Constr. rmsd 3.05892e+02 -3.73570e+01 1.88885e-04 DD step 95659999 load imb.: force 23.3% Step Time Lambda 95660000 1913200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27857e+03 1.19339e+04 7.95813e+00 5.96697e+01 -8.91377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47351e+04 -1.52240e+04 -1.23817e+05 3.10092e+04 -9.28075e+04 Temperature Pressure (bar) Constr. rmsd 3.03707e+02 -9.14687e-01 2.04854e-04 DD step 95664999 load imb.: force 22.3% Step Time Lambda 95665000 1913300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09519e+03 1.20204e+04 2.36808e+01 5.28189e+01 -8.90337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38373e+04 -1.50315e+04 -1.22710e+05 3.10540e+04 -9.16565e+04 Temperature Pressure (bar) Constr. rmsd 3.04146e+02 3.34476e+01 1.93165e-04 DD step 95669999 load imb.: force 22.6% Step Time Lambda 95670000 1913400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90378e+03 1.22886e+04 1.85861e+01 7.63293e+01 -8.90261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38842e+04 -1.51708e+04 -1.22794e+05 3.08474e+04 -9.19463e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 1.53419e+01 1.99735e-04 DD step 95674999 load imb.: force 25.5% Step Time Lambda 95675000 1913500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02853e+03 1.18142e+04 9.46023e+00 3.92887e+01 -8.94529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34359e+04 -1.51073e+04 -1.23105e+05 3.07591e+04 -9.23455e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 1.17102e+01 1.98953e-04 DD step 95679999 load imb.: force 24.8% Step Time Lambda 95680000 1913600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94617e+03 1.17859e+04 1.38107e+01 6.17029e+01 -8.89152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38316e+04 -1.50560e+04 -1.22995e+05 3.05551e+04 -9.24402e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 -8.38765e+01 1.96372e-04 DD step 95684999 load imb.: force 24.6% Step Time Lambda 95685000 1913700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00671e+03 1.17218e+04 2.45111e+01 6.14157e+01 -8.91504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37049e+04 -1.47957e+04 -1.22837e+05 3.08060e+04 -9.20306e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 1.02944e+02 1.94257e-04 DD step 95689999 load imb.: force 23.9% Step Time Lambda 95690000 1913800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94169e+03 1.17580e+04 2.07047e+01 7.53508e+01 -8.89631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35028e+04 -1.48844e+04 -1.22555e+05 3.08012e+04 -9.17533e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 4.30158e+01 1.98095e-04 DD step 95694999 load imb.: force 25.7% Step Time Lambda 95695000 1913900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04220e+03 1.18922e+04 2.89371e+01 5.53611e+01 -8.91268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39248e+04 -1.50065e+04 -1.23040e+05 3.01115e+04 -9.29280e+04 Temperature Pressure (bar) Constr. rmsd 2.94915e+02 -4.38960e+01 2.05729e-04 DD step 95699999 load imb.: force 23.3% Step Time Lambda 95700000 1914000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91505e+03 1.18454e+04 2.07069e+01 7.97700e+01 -8.94090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40275e+04 -1.49284e+04 -1.23504e+05 3.10914e+04 -9.24126e+04 Temperature Pressure (bar) Constr. rmsd 3.04513e+02 7.80172e+01 1.95240e-04 DD step 95704999 load imb.: force 23.9% Step Time Lambda 95705000 1914100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80922e+03 1.21221e+04 1.97542e+01 5.88545e+01 -8.85734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46846e+04 -1.49974e+04 -1.23245e+05 3.06177e+04 -9.26278e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 8.21697e+00 1.93457e-04 DD step 95709999 load imb.: force 22.5% Step Time Lambda 95710000 1914200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09738e+03 1.18687e+04 1.46092e+01 5.43471e+01 -8.95904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36406e+04 -1.51407e+04 -1.23337e+05 3.01833e+04 -9.31534e+04 Temperature Pressure (bar) Constr. rmsd 2.95619e+02 -4.25666e+01 1.85298e-04 DD step 95714999 load imb.: force 23.7% Step Time Lambda 95715000 1914300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14720e+03 1.17337e+04 2.16831e+01 3.83653e+01 -8.88872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38407e+04 -1.50103e+04 -1.22797e+05 3.05519e+04 -9.22453e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 1.70639e+01 1.95648e-04 DD step 95719999 load imb.: force 21.8% Step Time Lambda 95720000 1914400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97460e+03 1.20160e+04 2.00617e+01 6.01404e+01 -8.87600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40715e+04 -1.49715e+04 -1.22732e+05 3.06342e+04 -9.20980e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 -1.42712e+01 1.98852e-04 DD step 95724999 load imb.: force 23.9% Step Time Lambda 95725000 1914500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95797e+03 1.18166e+04 1.77724e+01 6.82428e+01 -8.93453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39567e+04 -1.50169e+04 -1.23458e+05 3.03937e+04 -9.30647e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 -5.38684e+01 2.02879e-04 DD step 95729999 load imb.: force 22.7% Step Time Lambda 95730000 1914600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73564e+03 1.20017e+04 1.20155e+01 5.15428e+01 -8.89608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37403e+04 -1.49442e+04 -1.22844e+05 3.05497e+04 -9.22947e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 3.41410e+01 1.96318e-04 DD step 95734999 load imb.: force 23.0% Step Time Lambda 95735000 1914700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96387e+03 1.19384e+04 1.84155e+01 4.95491e+01 -8.93009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35195e+04 -1.49695e+04 -1.22820e+05 3.04282e+04 -9.23915e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 -2.75402e+01 1.92977e-04 DD step 95739999 load imb.: force 20.3% Step Time Lambda 95740000 1914800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06075e+03 1.19373e+04 1.21499e+01 5.84723e+01 -8.90109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42466e+04 -1.50012e+04 -1.23190e+05 3.04848e+04 -9.27053e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 -6.52877e+01 1.96345e-04 DD step 95744999 load imb.: force 21.6% Step Time Lambda 95745000 1914900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16239e+03 1.19921e+04 2.23967e+01 5.38507e+01 -8.91968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35504e+04 -1.51042e+04 -1.22621e+05 3.06333e+04 -9.19873e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -5.21939e+01 1.98639e-04 DD step 95749999 load imb.: force 21.0% Step Time Lambda 95750000 1915000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10689e+03 1.21024e+04 2.18409e+01 4.32155e+01 -8.95555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43333e+04 -1.51083e+04 -1.23723e+05 3.05890e+04 -9.31337e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -4.54666e+01 1.94949e-04 DD step 95754999 load imb.: force 24.2% Step Time Lambda 95755000 1915100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19887e+03 1.20342e+04 1.88033e+01 6.17259e+01 -8.90848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40671e+04 -1.51618e+04 -1.23000e+05 3.03503e+04 -9.26497e+04 Temperature Pressure (bar) Constr. rmsd 2.97254e+02 -4.68832e+01 1.94623e-04 DD step 95759999 load imb.: force 21.9% Step Time Lambda 95760000 1915200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06355e+03 1.19000e+04 2.29683e+01 5.49433e+01 -8.91463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39741e+04 -1.50895e+04 -1.23168e+05 3.03671e+04 -9.28014e+04 Temperature Pressure (bar) Constr. rmsd 2.97419e+02 7.81042e+01 1.83193e-04 DD step 95764999 load imb.: force 22.1% Step Time Lambda 95765000 1915300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98382e+03 1.19852e+04 1.88664e+01 6.54540e+01 -8.97631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40108e+04 -1.49245e+04 -1.23645e+05 3.05021e+04 -9.31429e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 4.72183e+01 1.91374e-04 DD step 95769999 load imb.: force 24.1% Step Time Lambda 95770000 1915400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03405e+03 1.19960e+04 1.99127e+01 6.16518e+01 -8.94834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41876e+04 -1.51718e+04 -1.23731e+05 3.12989e+04 -9.24322e+04 Temperature Pressure (bar) Constr. rmsd 3.06545e+02 1.91426e+01 2.09678e-04 DD step 95774999 load imb.: force 22.8% Step Time Lambda 95775000 1915500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82890e+03 1.19918e+04 1.13440e+01 6.06037e+01 -8.93813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.50774e+04 -1.24035e+05 3.08140e+04 -9.32215e+04 Temperature Pressure (bar) Constr. rmsd 3.01795e+02 -6.05433e+01 1.93965e-04 DD step 95779999 load imb.: force 21.1% Step Time Lambda 95780000 1915600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08117e+03 1.20047e+04 1.50285e+01 4.61709e+01 -8.97995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34521e+04 -1.48555e+04 -1.22960e+05 3.08697e+04 -9.20903e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 -1.45367e+02 2.02903e-04 DD step 95784999 load imb.: force 22.5% Step Time Lambda 95785000 1915700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09745e+03 1.18238e+04 2.66064e+01 4.67793e+01 -8.95963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38362e+04 -1.49793e+04 -1.23417e+05 3.08762e+04 -9.25409e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 8.32339e+01 2.06557e-04 DD step 95789999 load imb.: force 20.9% Step Time Lambda 95790000 1915800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04536e+03 1.21130e+04 2.65716e+01 5.78214e+01 -8.91557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42553e+04 -1.51312e+04 -1.23299e+05 3.02950e+04 -9.30043e+04 Temperature Pressure (bar) Constr. rmsd 2.96712e+02 3.23964e+01 1.90141e-04 DD step 95794999 load imb.: force 23.6% Step Time Lambda 95795000 1915900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95495e+03 1.18778e+04 3.05396e+01 7.16004e+01 -8.93564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41290e+04 -1.49706e+04 -1.23521e+05 3.07130e+04 -9.28082e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 -3.28749e+00 1.90258e-04 DD step 95799999 load imb.: force 19.0% Step Time Lambda 95800000 1916000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12837e+03 1.19148e+04 1.02455e+01 5.27835e+01 -8.93240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44510e+04 -1.51319e+04 -1.23801e+05 3.08328e+04 -9.29680e+04 Temperature Pressure (bar) Constr. rmsd 3.01980e+02 1.97698e+01 2.08798e-04 DD step 95804999 load imb.: force 21.3% Step Time Lambda 95805000 1916100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02179e+03 1.20271e+04 1.43395e+01 5.34126e+01 -8.88977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39841e+04 -1.50368e+04 -1.22802e+05 3.10642e+04 -9.17377e+04 Temperature Pressure (bar) Constr. rmsd 3.04247e+02 1.05989e+01 1.98303e-04 DD step 95809999 load imb.: force 21.9% Step Time Lambda 95810000 1916200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29759e+03 1.17488e+04 2.12471e+01 5.45249e+01 -8.88262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35855e+04 -1.50881e+04 -1.22378e+05 3.07632e+04 -9.16144e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 6.91037e+01 1.98662e-04 DD step 95814999 load imb.: force 26.7% Step Time Lambda 95815000 1916300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15430e+03 1.18973e+04 1.48470e+01 7.84405e+01 -8.95084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39040e+04 -1.50884e+04 -1.23356e+05 3.06390e+04 -9.27170e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 3.65934e+00 2.00242e-04 DD step 95819999 load imb.: force 19.8% Step Time Lambda 95820000 1916400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06269e+03 1.20520e+04 2.21399e+01 6.41821e+01 -8.92463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35010e+04 -1.51007e+04 -1.22647e+05 3.04747e+04 -9.21722e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 -6.21589e+01 1.91804e-04 DD step 95824999 load imb.: force 21.2% Step Time Lambda 95825000 1916500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08414e+03 1.19161e+04 9.33128e+00 4.15608e+01 -8.94865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33925e+04 -1.49756e+04 -1.22804e+05 3.06647e+04 -9.21388e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 -4.79147e+01 1.92397e-04 DD step 95829999 load imb.: force 23.4% Step Time Lambda 95830000 1916600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97084e+03 1.20232e+04 1.42450e+01 5.06595e+01 -8.91954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45609e+04 -1.51149e+04 -1.23812e+05 3.02513e+04 -9.35609e+04 Temperature Pressure (bar) Constr. rmsd 2.96285e+02 -3.63937e+01 1.91803e-04 DD step 95834999 load imb.: force 23.4% Step Time Lambda 95835000 1916700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28741e+03 1.19609e+04 2.44999e+01 6.79341e+01 -8.95310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.50528e+04 -1.23367e+05 3.07629e+04 -9.26043e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 1.37393e+01 2.02314e-04 DD step 95839999 load imb.: force 22.5% Step Time Lambda 95840000 1916800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09127e+03 1.21957e+04 1.53037e+01 8.12800e+01 -8.91541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45555e+04 -1.51612e+04 -1.23487e+05 3.05135e+04 -9.29739e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 -5.63216e+01 1.94081e-04 DD step 95844999 load imb.: force 21.6% Step Time Lambda 95845000 1916900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29438e+03 1.19586e+04 2.30373e+01 6.71316e+01 -8.92048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.52333e+04 -1.23758e+05 3.07204e+04 -9.30375e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 1.02879e+02 1.90622e-04 DD step 95849999 load imb.: force 20.5% Step Time Lambda 95850000 1917000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22673e+03 1.18227e+04 2.58462e+01 5.68259e+01 -8.91977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40333e+04 -1.51674e+04 -1.23266e+05 3.06780e+04 -9.25883e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 6.71205e+01 1.89900e-04 DD step 95854999 load imb.: force 24.1% Step Time Lambda 95855000 1917100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84162e+03 1.19585e+04 2.72201e+01 6.78078e+01 -8.88937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41553e+04 -1.50591e+04 -1.23213e+05 3.08968e+04 -9.23162e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 9.65020e+01 1.91921e-04 DD step 95859999 load imb.: force 22.2% Step Time Lambda 95860000 1917200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98726e+03 1.18635e+04 1.20642e+01 7.64670e+01 -8.86549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36559e+04 -1.49741e+04 -1.22346e+05 3.06049e+04 -9.17408e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -8.79305e+01 1.89686e-04 DD step 95864999 load imb.: force 20.3% Step Time Lambda 95865000 1917300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09874e+03 1.18731e+04 1.77411e+01 7.60386e+01 -8.96961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35589e+04 -1.49579e+04 -1.23147e+05 3.04465e+04 -9.27007e+04 Temperature Pressure (bar) Constr. rmsd 2.98196e+02 7.42642e+01 2.02531e-04 DD step 95869999 load imb.: force 20.5% Step Time Lambda 95870000 1917400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35107e+03 1.19296e+04 2.30883e+01 4.94422e+01 -8.92224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34709e+04 -1.50370e+04 -1.22377e+05 3.09221e+04 -9.14550e+04 Temperature Pressure (bar) Constr. rmsd 3.02854e+02 3.92046e+01 1.99013e-04 DD step 95874999 load imb.: force 24.2% Step Time Lambda 95875000 1917500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01886e+03 1.19398e+04 2.54922e+01 5.83004e+01 -8.88139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39745e+04 -1.50596e+04 -1.22806e+05 3.03812e+04 -9.24243e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 1.03321e+02 1.98668e-04 DD step 95879999 load imb.: force 28.2% Step Time Lambda 95880000 1917600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05886e+03 1.19349e+04 3.94999e+01 4.22211e+01 -8.89705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42692e+04 -1.50893e+04 -1.23253e+05 3.10437e+04 -9.22098e+04 Temperature Pressure (bar) Constr. rmsd 3.04046e+02 -3.57563e+00 1.98701e-04 DD step 95884999 load imb.: force 22.8% Step Time Lambda 95885000 1917700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84507e+03 1.17868e+04 2.41547e+01 5.37165e+01 -8.88267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33830e+04 -1.48848e+04 -1.22385e+05 3.07053e+04 -9.16794e+04 Temperature Pressure (bar) Constr. rmsd 3.00731e+02 -1.31150e+02 2.02997e-04 DD step 95889999 load imb.: force 21.5% Step Time Lambda 95890000 1917800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87106e+03 1.20383e+04 2.37957e+01 5.79115e+01 -8.95317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37577e+04 -1.49617e+04 -1.23260e+05 3.00929e+04 -9.31671e+04 Temperature Pressure (bar) Constr. rmsd 2.94733e+02 4.89915e+00 1.92165e-04 DD step 95894999 load imb.: force 21.9% Step Time Lambda 95895000 1917900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72831e+03 1.18660e+04 3.06643e+01 5.79869e+01 -8.93836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35948e+04 -1.48768e+04 -1.23172e+05 3.08217e+04 -9.23505e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 7.29901e+01 2.06784e-04 DD step 95899999 load imb.: force 23.4% Step Time Lambda 95900000 1918000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02583e+03 1.20552e+04 2.54859e+01 4.43952e+01 -8.94290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36659e+04 -1.49985e+04 -1.22942e+05 3.11224e+04 -9.18201e+04 Temperature Pressure (bar) Constr. rmsd 3.04816e+02 -6.56390e+01 2.12835e-04 DD step 95904999 load imb.: force 22.5% Step Time Lambda 95905000 1918100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16448e+03 1.19430e+04 1.25804e+01 4.43143e+01 -8.94938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40999e+04 -1.50536e+04 -1.23483e+05 3.05076e+04 -9.29753e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 6.75521e+01 2.02550e-04 DD step 95909999 load imb.: force 19.1% Step Time Lambda 95910000 1918200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03670e+03 1.16955e+04 2.27574e+01 5.44099e+01 -8.96764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37817e+04 -1.49038e+04 -1.23553e+05 3.06799e+04 -9.28726e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 2.45480e+01 1.93828e-04 DD step 95914999 load imb.: force 22.9% Step Time Lambda 95915000 1918300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99296e+03 1.20932e+04 1.93427e+01 6.45313e+01 -8.91484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35391e+04 -1.50126e+04 -1.22530e+05 3.06673e+04 -9.18627e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -7.17671e+01 2.01114e-04 DD step 95919999 load imb.: force 23.1% Step Time Lambda 95920000 1918400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04849e+03 1.19484e+04 1.18387e+01 7.83815e+01 -8.91369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37126e+04 -1.50752e+04 -1.22838e+05 3.07936e+04 -9.20441e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 3.09721e+01 1.95005e-04 DD step 95924999 load imb.: force 21.5% Step Time Lambda 95925000 1918500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01110e+03 1.21109e+04 1.88797e+01 5.40162e+01 -8.92099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42910e+04 -1.51623e+04 -1.23468e+05 3.03283e+04 -9.31399e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 2.90673e+01 1.88208e-04 DD step 95929999 load imb.: force 19.8% Step Time Lambda 95930000 1918600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02972e+03 1.19299e+04 2.76254e+01 6.84634e+01 -8.93303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37226e+04 -1.50572e+04 -1.23054e+05 3.04576e+04 -9.25968e+04 Temperature Pressure (bar) Constr. rmsd 2.98305e+02 2.56889e+01 1.91380e-04 DD step 95934999 load imb.: force 23.7% Step Time Lambda 95935000 1918700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86898e+03 1.18532e+04 2.40174e+01 4.85245e+01 -8.92074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41436e+04 -1.49111e+04 -1.23467e+05 3.04479e+04 -9.30194e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 -4.09206e+01 1.97431e-04 DD step 95939999 load imb.: force 22.3% Step Time Lambda 95940000 1918800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97834e+03 1.17534e+04 2.63412e+01 7.91933e+01 -8.90574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37713e+04 -1.49084e+04 -1.22900e+05 3.11099e+04 -9.17899e+04 Temperature Pressure (bar) Constr. rmsd 3.04694e+02 1.05415e+02 1.94462e-04 DD step 95944999 load imb.: force 24.7% Step Time Lambda 95945000 1918900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12939e+03 1.17714e+04 2.16085e+01 4.39508e+01 -8.93360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38230e+04 -1.51229e+04 -1.23316e+05 3.03509e+04 -9.29646e+04 Temperature Pressure (bar) Constr. rmsd 2.97260e+02 -1.58171e+01 1.90692e-04 DD step 95949999 load imb.: force 21.3% Step Time Lambda 95950000 1919000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15780e+03 1.17270e+04 2.61535e+01 6.10710e+01 -8.96007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37849e+04 -1.50524e+04 -1.23466e+05 3.05541e+04 -9.29119e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 7.35031e+01 2.02667e-04 DD step 95954999 load imb.: force 21.1% Step Time Lambda 95955000 1919100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00985e+03 1.19724e+04 1.89205e+01 5.76197e+01 -8.89285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39187e+04 -1.50048e+04 -1.22793e+05 3.05889e+04 -9.22042e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -2.95562e+01 2.03235e-04 DD step 95959999 load imb.: force 23.9% Step Time Lambda 95960000 1919200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02445e+03 1.19827e+04 1.67442e+01 7.59225e+01 -8.95717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46667e+04 -1.50142e+04 -1.24153e+05 3.09337e+04 -9.32190e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 1.68148e+01 1.86310e-04 DD step 95964999 load imb.: force 22.9% Step Time Lambda 95965000 1919300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92184e+03 1.20424e+04 1.12318e+01 4.72722e+01 -8.91572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42481e+04 -1.50187e+04 -1.23401e+05 3.04486e+04 -9.29526e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 -7.10082e+01 1.86015e-04 DD step 95969999 load imb.: force 21.5% Step Time Lambda 95970000 1919400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06387e+03 1.18590e+04 2.38532e+01 5.50432e+01 -8.95510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40444e+04 -1.50561e+04 -1.23650e+05 3.04054e+04 -9.32445e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 -2.17401e+01 2.01646e-04 DD step 95974999 load imb.: force 22.3% Step Time Lambda 95975000 1919500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08141e+03 1.21551e+04 1.97691e+01 6.59361e+01 -8.93090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34768e+04 -1.50120e+04 -1.22476e+05 3.00607e+04 -9.24149e+04 Temperature Pressure (bar) Constr. rmsd 2.94418e+02 -5.64254e+01 1.99883e-04 Writing checkpoint, step 95976970 at Fri Apr 3 20:10:48 2015 DD step 95979999 load imb.: force 24.3% Step Time Lambda 95980000 1919600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04746e+03 1.19798e+04 1.72205e+01 6.74929e+01 -8.89667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41821e+04 -1.51346e+04 -1.23171e+05 3.07278e+04 -9.24437e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 1.06713e+02 1.96272e-04 DD step 95984999 load imb.: force 26.5% Step Time Lambda 95985000 1919700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09637e+03 1.18187e+04 1.04420e+01 4.33707e+01 -8.92320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36725e+04 -1.49408e+04 -1.22876e+05 3.05152e+04 -9.23611e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 -7.53936e+01 2.01294e-04 DD step 95989999 load imb.: force 22.4% Step Time Lambda 95990000 1919800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17264e+03 1.20215e+04 1.48150e+01 5.52851e+01 -8.92801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41788e+04 -1.49818e+04 -1.23177e+05 3.04098e+04 -9.27668e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 -2.72844e+01 1.96840e-04 DD step 95994999 load imb.: force 21.8% Step Time Lambda 95995000 1919900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95687e+03 1.18562e+04 2.43791e+01 7.03974e+01 -8.90375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36496e+04 -1.49013e+04 -1.22680e+05 3.00933e+04 -9.25872e+04 Temperature Pressure (bar) Constr. rmsd 2.94737e+02 -2.00492e+01 1.81156e-04 DD step 95999999 load imb.: force 23.3% Step Time Lambda 96000000 1920000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98470e+03 1.18994e+04 2.45866e+01 5.52237e+01 -8.92717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40230e+04 -1.49570e+04 -1.23288e+05 3.08952e+04 -9.23926e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 -3.92940e+01 2.04938e-04 DD step 96004999 load imb.: force 20.7% Step Time Lambda 96005000 1920100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13812e+03 1.20683e+04 2.64953e+01 6.25692e+01 -8.94309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47732e+04 -1.50527e+04 -1.23961e+05 3.07097e+04 -9.32516e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 4.81397e+01 1.95120e-04 DD step 96009999 load imb.: force 21.0% Step Time Lambda 96010000 1920200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99617e+03 1.20103e+04 9.39492e+00 4.59929e+01 -8.91197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43451e+04 -1.49732e+04 -1.23376e+05 3.00992e+04 -9.32770e+04 Temperature Pressure (bar) Constr. rmsd 2.94795e+02 2.56170e+01 1.87227e-04 DD step 96014999 load imb.: force 22.0% Step Time Lambda 96015000 1920300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95221e+03 1.19524e+04 1.10582e+01 4.20795e+01 -8.91471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39816e+04 -1.51139e+04 -1.23285e+05 3.08068e+04 -9.24781e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 1.64039e+01 2.02864e-04 DD step 96019999 load imb.: force 22.6% Step Time Lambda 96020000 1920400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95201e+03 1.20016e+04 1.94177e+01 4.24216e+01 -8.87784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.50024e+04 -1.23138e+05 3.04445e+04 -9.26935e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 1.25011e+01 2.08533e-04 DD step 96024999 load imb.: force 24.2% Step Time Lambda 96025000 1920500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07180e+03 1.19279e+04 1.44628e+01 5.94485e+01 -8.92439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38678e+04 -1.49479e+04 -1.22986e+05 3.07315e+04 -9.22546e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 -9.23107e+01 1.93385e-04 DD step 96029999 load imb.: force 22.0% Step Time Lambda 96030000 1920600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02876e+03 1.17918e+04 2.08602e+01 6.08540e+01 -8.96475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33465e+04 -1.50620e+04 -1.23154e+05 3.03954e+04 -9.27583e+04 Temperature Pressure (bar) Constr. rmsd 2.97695e+02 -9.90315e+01 1.94258e-04 DD step 96034999 load imb.: force 23.7% Step Time Lambda 96035000 1920700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97841e+03 1.18508e+04 1.80594e+01 7.57201e+01 -8.88769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39005e+04 -1.50030e+04 -1.22857e+05 3.08593e+04 -9.19981e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 3.33223e+01 1.94337e-04 DD step 96039999 load imb.: force 23.6% Step Time Lambda 96040000 1920800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02239e+03 1.15465e+04 2.08663e+01 5.60170e+01 -8.88546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36339e+04 -1.50325e+04 -1.22875e+05 3.03781e+04 -9.24971e+04 Temperature Pressure (bar) Constr. rmsd 2.97527e+02 -3.41934e+01 1.97624e-04 DD step 96044999 load imb.: force 24.0% Step Time Lambda 96045000 1920900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10673e+03 1.20065e+04 2.60661e+01 5.97794e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45195e+04 -1.51150e+04 -1.23892e+05 3.06571e+04 -9.32349e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 -2.22825e+01 2.05521e-04 DD step 96049999 load imb.: force 21.1% Step Time Lambda 96050000 1921000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12078e+03 1.16345e+04 2.02201e+01 6.18595e+01 -8.95625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40802e+04 -1.49551e+04 -1.23760e+05 3.05038e+04 -9.32566e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 8.17148e+01 2.05966e-04 DD step 96054999 load imb.: force 23.5% Step Time Lambda 96055000 1921100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16923e+03 1.18707e+04 1.35984e+01 4.31874e+01 -8.94502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36690e+04 -1.49255e+04 -1.22948e+05 3.07114e+04 -9.22367e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -5.57924e+01 2.10088e-04 DD step 96059999 load imb.: force 22.2% Step Time Lambda 96060000 1921200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77258e+03 1.18840e+04 1.67202e+01 4.96641e+01 -8.95990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35709e+04 -1.48824e+04 -1.23329e+05 3.02193e+04 -9.31101e+04 Temperature Pressure (bar) Constr. rmsd 2.95972e+02 -6.05801e+01 1.95304e-04 DD step 96064999 load imb.: force 24.7% Step Time Lambda 96065000 1921300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10909e+03 1.20358e+04 2.55975e+01 8.46222e+01 -8.97324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45722e+04 -1.52651e+04 -1.24315e+05 3.09488e+04 -9.33658e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 -7.72879e+01 2.17226e-04 DD step 96069999 load imb.: force 19.6% Step Time Lambda 96070000 1921400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17121e+03 1.18745e+04 1.43345e+01 7.34264e+01 -8.93362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42089e+04 -1.51001e+04 -1.23512e+05 3.08540e+04 -9.26578e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 3.59862e+01 1.96538e-04 DD step 96074999 load imb.: force 22.5% Step Time Lambda 96075000 1921500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08879e+03 1.19897e+04 1.42680e+01 6.62344e+01 -8.94498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40761e+04 -1.50960e+04 -1.23463e+05 3.07696e+04 -9.26932e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 1.08991e+01 2.17570e-04 DD step 96079999 load imb.: force 24.1% Step Time Lambda 96080000 1921600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09657e+03 1.18645e+04 2.10493e+01 7.78190e+01 -8.96488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40506e+04 -1.50299e+04 -1.23669e+05 3.08391e+04 -9.28302e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 5.08268e+01 2.10221e-04 DD step 96084999 load imb.: force 25.6% Step Time Lambda 96085000 1921700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98937e+03 1.16904e+04 1.05078e+01 5.96055e+01 -8.98912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36869e+04 -1.48209e+04 -1.23649e+05 3.07214e+04 -9.29277e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 6.49718e+01 1.94260e-04 DD step 96089999 load imb.: force 23.7% Step Time Lambda 96090000 1921800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92485e+03 1.20630e+04 1.75124e+01 5.13306e+01 -8.92228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45545e+04 -1.51923e+04 -1.23913e+05 3.06836e+04 -9.32293e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 7.61993e+01 1.97156e-04 DD step 96094999 load imb.: force 20.0% Step Time Lambda 96095000 1921900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04986e+03 1.19468e+04 1.69854e+01 5.20568e+01 -8.93932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37279e+04 -1.51048e+04 -1.23160e+05 3.08835e+04 -9.22766e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 -4.48535e+01 1.96471e-04 DD step 96099999 load imb.: force 24.0% Step Time Lambda 96100000 1922000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10217e+03 1.19352e+04 1.78626e+01 4.59195e+01 -8.97266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46375e+04 -1.51297e+04 -1.24393e+05 3.10048e+04 -9.33879e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 6.08656e+01 1.95797e-04 DD step 96104999 load imb.: force 23.3% Step Time Lambda 96105000 1922100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06015e+03 1.18875e+04 1.53194e+01 9.08060e+01 -8.92128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43807e+04 -1.50811e+04 -1.23621e+05 3.08571e+04 -9.27637e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 4.99790e+01 1.95983e-04 DD step 96109999 load imb.: force 21.7% Step Time Lambda 96110000 1922200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91722e+03 1.18267e+04 1.44264e+01 7.93600e+01 -8.92439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36436e+04 -1.49629e+04 -1.23013e+05 3.07161e+04 -9.22966e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 1.62398e+01 1.93654e-04 DD step 96114999 load imb.: force 20.5% Step Time Lambda 96115000 1922300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26074e+03 1.18796e+04 1.01145e+01 5.42307e+01 -8.91411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38844e+04 -1.50071e+04 -1.22828e+05 3.01342e+04 -9.26938e+04 Temperature Pressure (bar) Constr. rmsd 2.95137e+02 -1.40573e+01 1.87773e-04 DD step 96119999 load imb.: force 21.4% Step Time Lambda 96120000 1922400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87200e+03 1.19088e+04 1.35754e+01 5.41793e+01 -8.95624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33424e+04 -1.49146e+04 -1.22971e+05 3.06265e+04 -9.23443e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 -2.51970e+01 2.01082e-04 DD step 96124999 load imb.: force 21.2% Step Time Lambda 96125000 1922500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94925e+03 1.17927e+04 2.41496e+01 5.43756e+01 -8.94367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35761e+04 -1.49114e+04 -1.23104e+05 3.07933e+04 -9.23104e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -3.64925e+01 1.88406e-04 DD step 96129999 load imb.: force 22.6% Step Time Lambda 96130000 1922600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17283e+03 1.19031e+04 1.44954e+01 5.16999e+01 -8.88625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.49993e+04 -1.22732e+05 3.05635e+04 -9.21688e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 1.01581e+02 1.98968e-04 DD step 96134999 load imb.: force 20.6% Step Time Lambda 96135000 1922700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01543e+03 1.21686e+04 1.33609e+01 7.02747e+01 -8.95708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44684e+04 -1.50586e+04 -1.23830e+05 3.04682e+04 -9.33620e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 5.20307e+01 2.06032e-04 DD step 96139999 load imb.: force 21.4% Step Time Lambda 96140000 1922800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86529e+03 1.20324e+04 2.42979e+01 7.97943e+01 -8.87925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41180e+04 -1.50492e+04 -1.22958e+05 3.01308e+04 -9.28273e+04 Temperature Pressure (bar) Constr. rmsd 2.95104e+02 -1.07567e+02 1.89606e-04 DD step 96144999 load imb.: force 22.6% Step Time Lambda 96145000 1922900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87955e+03 1.17875e+04 1.96631e+01 5.43752e+01 -8.89764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34858e+04 -1.47981e+04 -1.22519e+05 3.07128e+04 -9.18065e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 1.95225e+01 1.95348e-04 DD step 96149999 load imb.: force 19.6% Step Time Lambda 96150000 1923000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94607e+03 1.20037e+04 8.61054e+00 8.09271e+01 -8.94584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41220e+04 -1.48754e+04 -1.23416e+05 3.07311e+04 -9.26853e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 1.15024e+02 1.97059e-04 DD step 96154999 load imb.: force 24.6% Step Time Lambda 96155000 1923100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19243e+03 1.20855e+04 1.69421e+01 6.67033e+01 -8.92547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45032e+04 -1.52338e+04 -1.23630e+05 3.05486e+04 -9.30816e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -8.44419e+01 1.98699e-04 DD step 96159999 load imb.: force 21.5% Step Time Lambda 96160000 1923200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99351e+03 1.18886e+04 1.92358e+01 4.32067e+01 -8.95399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36319e+04 -1.50034e+04 -1.23231e+05 3.07769e+04 -9.24537e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 6.19094e+01 1.99981e-04 DD step 96164999 load imb.: force 20.8% Step Time Lambda 96165000 1923300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13957e+03 1.19295e+04 2.53828e+01 7.85677e+01 -8.98355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35336e+04 -1.50186e+04 -1.23215e+05 3.04807e+04 -9.27339e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 -4.45101e+01 1.95234e-04 DD step 96169999 load imb.: force 24.0% Step Time Lambda 96170000 1923400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92265e+03 1.18058e+04 1.45608e+01 6.80846e+01 -8.93820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28058e+04 -1.47923e+04 -1.22169e+05 3.04745e+04 -9.16943e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 -1.02042e+02 1.92880e-04 DD step 96174999 load imb.: force 21.7% Step Time Lambda 96175000 1923500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08903e+03 1.20890e+04 9.12651e+00 4.98338e+01 -8.93862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44419e+04 -1.51237e+04 -1.23715e+05 3.04717e+04 -9.32430e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 5.71702e+01 2.05105e-04 DD step 96179999 load imb.: force 20.2% Step Time Lambda 96180000 1923600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03790e+03 1.20778e+04 1.22717e+01 4.50896e+01 -8.91028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.51935e+04 -1.23759e+05 3.07952e+04 -9.29638e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 -6.75692e+01 1.96530e-04 DD step 96184999 load imb.: force 23.4% Step Time Lambda 96185000 1923700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92167e+03 1.19464e+04 8.25627e+00 5.50826e+01 -8.94429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35312e+04 -1.49116e+04 -1.22954e+05 3.05516e+04 -9.24027e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 -9.78765e+01 1.89644e-04 DD step 96189999 load imb.: force 21.6% Step Time Lambda 96190000 1923800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08549e+03 1.15391e+04 1.14756e+01 4.32293e+01 -8.92385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32182e+04 -1.47774e+04 -1.22555e+05 3.03512e+04 -9.22036e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 -6.64380e+01 1.97579e-04 DD step 96194999 load imb.: force 20.6% Step Time Lambda 96195000 1923900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28080e+03 1.19251e+04 1.04567e+01 6.18828e+01 -9.02164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38452e+04 -1.50381e+04 -1.23821e+05 3.04717e+04 -9.33498e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 1.77383e+01 2.01797e-04 DD step 96199999 load imb.: force 22.8% Step Time Lambda 96200000 1924000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20661e+03 1.20230e+04 3.08655e+01 6.82016e+01 -8.99267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35328e+04 -1.49498e+04 -1.23081e+05 3.07098e+04 -9.23709e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 1.82636e+01 1.97123e-04 DD step 96204999 load imb.: force 23.6% Step Time Lambda 96205000 1924100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13023e+03 1.19504e+04 2.21672e+01 7.10539e+01 -8.92329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30733e+04 -1.49171e+04 -1.22049e+05 3.07179e+04 -9.13315e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 2.05682e+01 2.03683e-04 DD step 96209999 load imb.: force 22.1% Step Time Lambda 96210000 1924200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94410e+03 1.20159e+04 1.60801e+01 7.04181e+01 -8.92645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36440e+04 -1.49619e+04 -1.22824e+05 3.02782e+04 -9.25457e+04 Temperature Pressure (bar) Constr. rmsd 2.96548e+02 6.24854e+01 2.02087e-04 DD step 96214999 load imb.: force 21.0% Step Time Lambda 96215000 1924300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02126e+03 1.19940e+04 2.35186e+01 8.05366e+01 -8.91926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36803e+04 -1.51092e+04 -1.22863e+05 3.03956e+04 -9.24674e+04 Temperature Pressure (bar) Constr. rmsd 2.97697e+02 -2.45153e+01 2.09885e-04 DD step 96219999 load imb.: force 22.0% Step Time Lambda 96220000 1924400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22819e+03 1.19151e+04 1.33380e+01 5.51778e+01 -8.95160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42188e+04 -1.50577e+04 -1.23581e+05 3.08682e+04 -9.27125e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 7.81179e+01 1.97803e-04 DD step 96224999 load imb.: force 20.9% Step Time Lambda 96225000 1924500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12775e+03 1.19059e+04 1.45582e+01 4.74264e+01 -8.91045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41965e+04 -1.49689e+04 -1.23174e+05 3.04015e+04 -9.27729e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 1.43382e+02 2.01642e-04 DD step 96229999 load imb.: force 22.4% Step Time Lambda 96230000 1924600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15225e+03 1.19520e+04 1.73666e+01 7.55455e+01 -8.98677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39972e+04 -1.51404e+04 -1.23808e+05 3.12974e+04 -9.25107e+04 Temperature Pressure (bar) Constr. rmsd 3.06530e+02 -3.28290e+01 1.93546e-04 DD step 96234999 load imb.: force 21.0% Step Time Lambda 96235000 1924700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18167e+03 1.20330e+04 2.04423e+01 5.77880e+01 -8.91757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42068e+04 -1.50151e+04 -1.23105e+05 3.07785e+04 -9.23261e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 8.68177e+01 2.06932e-04 DD step 96239999 load imb.: force 23.1% Step Time Lambda 96240000 1924800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94692e+03 1.18091e+04 2.19424e+01 4.25071e+01 -8.94659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39490e+04 -1.51021e+04 -1.23696e+05 3.08686e+04 -9.28279e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -9.89736e+01 1.94979e-04 DD step 96244999 load imb.: force 25.3% Step Time Lambda 96245000 1924900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00886e+03 1.19765e+04 1.61166e+01 6.88373e+01 -8.90330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42256e+04 -1.50455e+04 -1.23234e+05 3.06108e+04 -9.26230e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 2.93557e+01 1.89824e-04 DD step 96249999 load imb.: force 22.0% Step Time Lambda 96250000 1925000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11655e+03 1.18763e+04 2.53923e+01 7.39598e+01 -8.93214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32685e+04 -1.50897e+04 -1.22587e+05 3.01414e+04 -9.24460e+04 Temperature Pressure (bar) Constr. rmsd 2.95208e+02 -1.11817e+02 1.88584e-04 DD step 96254999 load imb.: force 21.7% Step Time Lambda 96255000 1925100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04100e+03 1.20650e+04 2.20868e+01 4.71298e+01 -8.93429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44942e+04 -1.52693e+04 -1.23931e+05 3.05014e+04 -9.34299e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 2.51988e+01 1.95472e-04 DD step 96259999 load imb.: force 21.0% Step Time Lambda 96260000 1925200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13505e+03 1.19907e+04 2.72025e+01 3.78309e+01 -8.95532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42606e+04 -1.50463e+04 -1.23669e+05 3.05291e+04 -9.31403e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 -1.08251e+02 2.14184e-04 DD step 96264999 load imb.: force 20.0% Step Time Lambda 96265000 1925300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95339e+03 1.20243e+04 1.40667e+01 3.80099e+01 -8.92615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45453e+04 -1.50616e+04 -1.23839e+05 3.07642e+04 -9.30744e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -2.72818e+01 1.97338e-04 DD step 96269999 load imb.: force 20.8% Step Time Lambda 96270000 1925400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.16695e+04 2.92399e+01 6.60853e+01 -8.90380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38689e+04 -1.49222e+04 -1.22968e+05 3.08333e+04 -9.21343e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -5.33915e+01 1.97350e-04 DD step 96274999 load imb.: force 23.9% Step Time Lambda 96275000 1925500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94906e+03 1.21923e+04 1.28809e+01 6.59740e+01 -8.90294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44325e+04 -1.51351e+04 -1.23377e+05 3.05323e+04 -9.28445e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 -7.48785e+01 1.93022e-04 DD step 96279999 load imb.: force 24.5% Step Time Lambda 96280000 1925600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98706e+03 1.19657e+04 1.54137e+01 4.54767e+01 -8.95546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40522e+04 -1.49617e+04 -1.23555e+05 3.05452e+04 -9.30097e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 3.81030e+01 1.98668e-04 DD step 96284999 load imb.: force 25.5% Step Time Lambda 96285000 1925700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03940e+03 1.20215e+04 2.51000e+01 5.30373e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42926e+04 -1.51021e+04 -1.23373e+05 3.04063e+04 -9.29672e+04 Temperature Pressure (bar) Constr. rmsd 2.97802e+02 4.54165e+01 2.00118e-04 DD step 96289999 load imb.: force 22.1% Step Time Lambda 96290000 1925800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11775e+03 1.18273e+04 2.36482e+01 8.58022e+01 -8.91624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34940e+04 -1.49160e+04 -1.22518e+05 3.06350e+04 -9.18829e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 1.54544e+01 1.89463e-04 DD step 96294999 load imb.: force 23.1% Step Time Lambda 96295000 1925900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07808e+03 1.20121e+04 1.64310e+01 6.28494e+01 -8.90721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41291e+04 -1.51121e+04 -1.23144e+05 3.07231e+04 -9.24208e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 3.25534e+01 1.94303e-04 DD step 96299999 load imb.: force 20.8% Step Time Lambda 96300000 1926000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13586e+03 1.19664e+04 1.74729e+01 5.53610e+01 -8.95580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36333e+04 -1.50379e+04 -1.23054e+05 3.04829e+04 -9.25712e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 -2.80818e+01 1.96978e-04 DD step 96304999 load imb.: force 22.1% Step Time Lambda 96305000 1926100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11240e+03 1.18794e+04 3.85670e+01 8.40355e+01 -8.99600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36984e+04 -1.49137e+04 -1.23458e+05 3.07755e+04 -9.26822e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 -3.73276e+01 1.90930e-04 DD step 96309999 load imb.: force 23.8% Step Time Lambda 96310000 1926200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12900e+03 1.19892e+04 1.47682e+01 6.17092e+01 -8.93649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41056e+04 -1.49739e+04 -1.23250e+05 3.10698e+04 -9.21799e+04 Temperature Pressure (bar) Constr. rmsd 3.04301e+02 3.17419e+01 1.92733e-04 DD step 96314999 load imb.: force 20.1% Step Time Lambda 96315000 1926300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00703e+03 1.19493e+04 4.65458e+00 8.45535e+01 -8.93696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34092e+04 -1.50758e+04 -1.22809e+05 3.05595e+04 -9.22495e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 -5.18118e+01 1.90662e-04 DD step 96319999 load imb.: force 21.5% Step Time Lambda 96320000 1926400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08309e+03 1.20394e+04 2.61458e+01 6.00923e+01 -8.89762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45209e+04 -1.50669e+04 -1.23355e+05 3.09571e+04 -9.23981e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 7.27657e+01 2.00954e-04 DD step 96324999 load imb.: force 20.1% Step Time Lambda 96325000 1926500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02880e+03 1.18996e+04 1.73426e+01 6.38879e+01 -8.86554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40492e+04 -1.50933e+04 -1.22788e+05 3.08188e+04 -9.19695e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 2.78987e+01 1.90271e-04 DD step 96329999 load imb.: force 21.5% Step Time Lambda 96330000 1926600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06286e+03 1.19707e+04 1.59729e+01 5.96362e+01 -8.96989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39756e+04 -1.50002e+04 -1.23566e+05 3.06025e+04 -9.29630e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 1.00719e+02 1.88481e-04 DD step 96334999 load imb.: force 23.7% Step Time Lambda 96335000 1926700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06316e+03 1.18889e+04 1.73698e+01 5.82368e+01 -8.89759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36812e+04 -1.49687e+04 -1.22598e+05 3.04658e+04 -9.21323e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 -1.09970e+01 1.82655e-04 DD step 96339999 load imb.: force 28.6% Step Time Lambda 96340000 1926800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02531e+03 1.19834e+04 1.68156e+01 8.38189e+01 -8.93873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39326e+04 -1.50998e+04 -1.23310e+05 3.03656e+04 -9.29448e+04 Temperature Pressure (bar) Constr. rmsd 2.97404e+02 -6.75593e+01 1.95572e-04 DD step 96344999 load imb.: force 24.9% Step Time Lambda 96345000 1926900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97462e+03 1.20148e+04 1.66299e+01 5.90699e+01 -8.96035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43110e+04 -1.50510e+04 -1.23900e+05 3.07259e+04 -9.31745e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 -1.92344e+01 2.12835e-04 DD step 96349999 load imb.: force 28.1% Step Time Lambda 96350000 1927000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13953e+03 1.18430e+04 1.21422e+01 8.21753e+01 -8.90338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37269e+04 -1.50514e+04 -1.22735e+05 3.06581e+04 -9.20771e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 9.00358e+00 1.89344e-04 DD step 96354999 load imb.: force 20.8% Step Time Lambda 96355000 1927100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98110e+03 1.19680e+04 2.95054e+01 6.91310e+01 -8.92706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38023e+04 -1.49990e+04 -1.23024e+05 3.07204e+04 -9.23038e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 4.13459e+01 1.94478e-04 DD step 96359999 load imb.: force 19.5% Step Time Lambda 96360000 1927200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19132e+03 1.21385e+04 1.70704e+01 6.56379e+01 -8.93435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46275e+04 -1.50566e+04 -1.23615e+05 3.06639e+04 -9.29513e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 1.60317e+02 1.93329e-04 DD step 96364999 load imb.: force 25.2% Step Time Lambda 96365000 1927300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93732e+03 1.18141e+04 1.38631e+01 6.31378e+01 -8.91689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42968e+04 -1.49658e+04 -1.23603e+05 3.09072e+04 -9.26959e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 -1.24009e+02 1.99539e-04 DD step 96369999 load imb.: force 24.6% Step Time Lambda 96370000 1927400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85898e+03 1.18496e+04 2.30068e+01 5.23122e+01 -8.86268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38040e+04 -1.49268e+04 -1.22574e+05 3.10742e+04 -9.14995e+04 Temperature Pressure (bar) Constr. rmsd 3.04344e+02 -5.80911e+01 1.93734e-04 DD step 96374999 load imb.: force 22.0% Step Time Lambda 96375000 1927500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05401e+03 1.19548e+04 2.06865e+01 5.73142e+01 -8.97344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38352e+04 -1.49594e+04 -1.23442e+05 3.11358e+04 -9.23064e+04 Temperature Pressure (bar) Constr. rmsd 3.04948e+02 4.60928e+01 1.88541e-04 DD step 96379999 load imb.: force 22.5% Step Time Lambda 96380000 1927600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92802e+03 1.18867e+04 1.93666e+01 5.71895e+01 -8.91276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39930e+04 -1.50057e+04 -1.23235e+05 3.11516e+04 -9.20834e+04 Temperature Pressure (bar) Constr. rmsd 3.05103e+02 8.61991e+01 1.93794e-04 DD step 96384999 load imb.: force 21.5% Step Time Lambda 96385000 1927700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94492e+03 1.21701e+04 3.09508e+01 5.33800e+01 -8.91466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42775e+04 -1.50443e+04 -1.23269e+05 3.04726e+04 -9.27964e+04 Temperature Pressure (bar) Constr. rmsd 2.98452e+02 -5.36899e+01 1.88445e-04 DD step 96389999 load imb.: force 22.7% Step Time Lambda 96390000 1927800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99125e+03 1.17530e+04 2.08227e+01 5.24667e+01 -8.91951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39355e+04 -1.47497e+04 -1.23063e+05 3.06271e+04 -9.24356e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 6.97972e+01 2.00792e-04 DD step 96394999 load imb.: force 23.6% Step Time Lambda 96395000 1927900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05130e+03 1.16031e+04 1.34937e+01 6.47532e+01 -8.93116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31767e+04 -1.48323e+04 -1.22588e+05 3.12022e+04 -9.13857e+04 Temperature Pressure (bar) Constr. rmsd 3.05598e+02 -3.63503e+00 1.95395e-04 DD step 96399999 load imb.: force 24.0% Step Time Lambda 96400000 1928000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99672e+03 1.17834e+04 1.56079e+01 5.06848e+01 -8.90979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37173e+04 -1.50767e+04 -1.23046e+05 3.10844e+04 -9.19611e+04 Temperature Pressure (bar) Constr. rmsd 3.04444e+02 -6.10232e+01 2.03525e-04 DD step 96404999 load imb.: force 21.9% Step Time Lambda 96405000 1928100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97037e+03 1.17160e+04 2.11256e+01 7.61722e+01 -8.90376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38142e+04 -1.49480e+04 -1.23016e+05 3.06248e+04 -9.23913e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 -7.23914e+00 2.10240e-04 DD step 96409999 load imb.: force 21.9% Step Time Lambda 96410000 1928200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00602e+03 1.19104e+04 1.51547e+01 5.15274e+01 -8.90719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40162e+04 -1.50491e+04 -1.23154e+05 3.05904e+04 -9.25638e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 5.33424e+01 1.98074e-04 DD step 96414999 load imb.: force 23.4% Step Time Lambda 96415000 1928300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10669e+03 1.19692e+04 2.25366e+01 8.17642e+01 -8.97470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40728e+04 -1.50286e+04 -1.23668e+05 3.13749e+04 -9.22933e+04 Temperature Pressure (bar) Constr. rmsd 3.07289e+02 -5.91240e+00 1.98692e-04 DD step 96419999 load imb.: force 20.9% Step Time Lambda 96420000 1928400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27607e+03 1.20017e+04 2.16538e+01 4.68824e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39389e+04 -1.51232e+04 -1.22882e+05 3.07684e+04 -9.21136e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 -6.83954e+01 1.91470e-04 DD step 96424999 load imb.: force 23.6% Step Time Lambda 96425000 1928500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14756e+03 1.19508e+04 1.49548e+01 7.28535e+01 -8.93370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40197e+04 -1.51774e+04 -1.23348e+05 3.07837e+04 -9.25642e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 -6.25625e+01 2.03412e-04 DD step 96429999 load imb.: force 22.8% Step Time Lambda 96430000 1928600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83822e+03 1.19056e+04 8.85052e+00 4.65130e+01 -8.91531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36575e+04 -1.50852e+04 -1.23097e+05 3.04514e+04 -9.26453e+04 Temperature Pressure (bar) Constr. rmsd 2.98244e+02 -4.79350e+01 2.05898e-04 Writing checkpoint, step 96433755 at Fri Apr 3 20:25:48 2015 DD step 96434999 load imb.: force 21.2% Step Time Lambda 96435000 1928700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09260e+03 1.19910e+04 2.09286e+01 3.39979e+01 -8.94236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35615e+04 -1.49624e+04 -1.22809e+05 3.04437e+04 -9.23653e+04 Temperature Pressure (bar) Constr. rmsd 2.98169e+02 -1.90856e+01 2.07260e-04 DD step 96439999 load imb.: force 21.3% Step Time Lambda 96440000 1928800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16039e+03 1.20187e+04 2.23002e+01 5.34843e+01 -8.96840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36333e+04 -1.50427e+04 -1.23105e+05 3.05464e+04 -9.25587e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 2.12576e+02 1.98284e-04 DD step 96444999 load imb.: force 25.6% Step Time Lambda 96445000 1928900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20585e+03 1.21348e+04 1.49263e+01 5.85719e+01 -8.97681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39965e+04 -1.52325e+04 -1.23583e+05 3.05407e+04 -9.30423e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 1.16060e+01 1.93472e-04 DD step 96449999 load imb.: force 24.3% Step Time Lambda 96450000 1929000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79322e+03 1.22198e+04 1.84293e+01 4.22287e+01 -8.97160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42895e+04 -1.51227e+04 -1.24054e+05 3.09278e+04 -9.31266e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 -6.86179e+01 2.09103e-04 DD step 96454999 load imb.: force 21.6% Step Time Lambda 96455000 1929100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22785e+03 1.20423e+04 1.58351e+01 5.96302e+01 -8.93892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.50311e+04 -1.23331e+05 3.03433e+04 -9.29877e+04 Temperature Pressure (bar) Constr. rmsd 2.97185e+02 -6.82426e+01 2.03379e-04 DD step 96459999 load imb.: force 22.6% Step Time Lambda 96460000 1929200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96365e+03 1.18496e+04 1.32426e+01 5.21598e+01 -8.91631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36524e+04 -1.49069e+04 -1.22844e+05 3.09067e+04 -9.19371e+04 Temperature Pressure (bar) Constr. rmsd 3.02704e+02 6.54929e+00 1.98814e-04 DD step 96464999 load imb.: force 18.6% Step Time Lambda 96465000 1929300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79937e+03 1.19733e+04 1.77107e+01 5.04293e+01 -8.90573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40106e+04 -1.50548e+04 -1.23282e+05 3.07015e+04 -9.25803e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 -8.96405e+01 1.91431e-04 DD step 96469999 load imb.: force 23.1% Step Time Lambda 96470000 1929400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14854e+03 1.20473e+04 2.21709e+01 5.70211e+01 -8.92927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.51769e+04 -1.23890e+05 3.05877e+04 -9.33019e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 2.11419e+02 2.00911e-04 DD step 96474999 load imb.: force 22.4% Step Time Lambda 96475000 1929500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93329e+03 1.18919e+04 3.71353e+01 6.99477e+01 -8.91299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39136e+04 -1.49375e+04 -1.23049e+05 3.05275e+04 -9.25212e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 -2.42157e+01 2.07474e-04 DD step 96479999 load imb.: force 21.8% Step Time Lambda 96480000 1929600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00482e+03 1.17708e+04 1.00317e+01 5.60780e+01 -8.89134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42118e+04 -1.51043e+04 -1.23388e+05 3.08959e+04 -9.24919e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 -1.92393e+01 1.97406e-04 DD step 96484999 load imb.: force 19.6% Step Time Lambda 96485000 1929700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09238e+03 1.19374e+04 1.32835e+01 4.14230e+01 -8.97490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41602e+04 -1.50662e+04 -1.23891e+05 3.05466e+04 -9.33443e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -1.49859e+01 1.89669e-04 DD step 96489999 load imb.: force 23.4% Step Time Lambda 96490000 1929800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01684e+03 1.18593e+04 1.85508e+01 6.03992e+01 -8.94764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37134e+04 -1.49849e+04 -1.23220e+05 3.07802e+04 -9.24395e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 -1.02806e+01 1.98127e-04 DD step 96494999 load imb.: force 22.8% Step Time Lambda 96495000 1929900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09697e+03 1.19247e+04 1.40849e+01 5.23426e+01 -8.88035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41333e+04 -1.49981e+04 -1.22847e+05 3.06494e+04 -9.21974e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 2.70037e+01 2.00392e-04 DD step 96499999 load imb.: force 22.6% Step Time Lambda 96500000 1930000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82475e+03 1.17469e+04 1.73077e+01 6.16516e+01 -8.93380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34204e+04 -1.48980e+04 -1.23006e+05 3.04554e+04 -9.25503e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 -9.74862e+01 1.99813e-04 DD step 96504999 load imb.: force 21.2% Step Time Lambda 96505000 1930100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02865e+03 1.18884e+04 1.90971e+01 5.98117e+01 -8.91122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38375e+04 -1.51244e+04 -1.23078e+05 3.15056e+04 -9.15726e+04 Temperature Pressure (bar) Constr. rmsd 3.08569e+02 -7.72685e+01 2.05876e-04 DD step 96509999 load imb.: force 21.2% Step Time Lambda 96510000 1930200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06718e+03 1.19286e+04 1.41885e+01 4.32777e+01 -8.98339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41646e+04 -1.51360e+04 -1.24081e+05 3.08116e+04 -9.32696e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 1.70097e+01 1.99877e-04 DD step 96514999 load imb.: force 21.9% Step Time Lambda 96515000 1930300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92266e+03 1.18862e+04 1.70122e+01 5.94975e+01 -8.92700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35315e+04 -1.49674e+04 -1.22883e+05 3.03251e+04 -9.25584e+04 Temperature Pressure (bar) Constr. rmsd 2.97007e+02 6.19786e+01 1.95699e-04 DD step 96519999 load imb.: force 21.8% Step Time Lambda 96520000 1930400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08457e+03 1.19852e+04 2.61608e+01 6.35359e+01 -8.86339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45291e+04 -1.50611e+04 -1.23065e+05 3.04530e+04 -9.26117e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 -6.04763e+01 2.01332e-04 DD step 96524999 load imb.: force 21.4% Step Time Lambda 96525000 1930500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16396e+03 1.17878e+04 1.33045e+01 4.86516e+01 -8.92578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37398e+04 -1.49379e+04 -1.22922e+05 3.05710e+04 -9.23507e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 -8.92025e+01 1.93978e-04 DD step 96529999 load imb.: force 21.2% Step Time Lambda 96530000 1930600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98790e+03 1.17341e+04 2.23750e+01 4.83370e+01 -8.95044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30818e+04 -1.48559e+04 -1.22649e+05 3.01563e+04 -9.24931e+04 Temperature Pressure (bar) Constr. rmsd 2.95354e+02 -9.33082e+01 1.89211e-04 DD step 96534999 load imb.: force 20.9% Step Time Lambda 96535000 1930700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22349e+03 1.17162e+04 2.00511e+01 6.07970e+01 -8.99235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34314e+04 -1.50538e+04 -1.23388e+05 3.11773e+04 -9.22109e+04 Temperature Pressure (bar) Constr. rmsd 3.05354e+02 -1.58172e+01 1.94147e-04 DD step 96539999 load imb.: force 21.3% Step Time Lambda 96540000 1930800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96371e+03 1.18788e+04 2.39581e+01 5.22344e+01 -8.95085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44475e+04 -1.49265e+04 -1.23964e+05 3.12895e+04 -9.26744e+04 Temperature Pressure (bar) Constr. rmsd 3.06453e+02 6.78537e+01 2.17279e-04 DD step 96544999 load imb.: force 20.9% Step Time Lambda 96545000 1930900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88554e+03 1.18458e+04 1.47965e+01 6.96825e+01 -8.95020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44268e+04 -1.50552e+04 -1.24168e+05 3.04335e+04 -9.37348e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 8.38937e+01 1.98696e-04 DD step 96549999 load imb.: force 19.6% Step Time Lambda 96550000 1931000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27373e+03 1.19932e+04 1.59848e+01 5.44307e+01 -8.98790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38843e+04 -1.52152e+04 -1.23641e+05 3.07877e+04 -9.28534e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 9.95011e+00 2.07357e-04 DD step 96554999 load imb.: force 20.6% Step Time Lambda 96555000 1931100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08932e+03 1.21159e+04 2.55510e+01 6.84982e+01 -8.93864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46778e+04 -1.50425e+04 -1.23808e+05 3.05566e+04 -9.32510e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 3.66875e+01 1.96340e-04 DD step 96559999 load imb.: force 21.9% Step Time Lambda 96560000 1931200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97924e+03 1.19530e+04 1.30553e+01 8.15483e+01 -8.92189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42719e+04 -1.50641e+04 -1.23528e+05 3.11197e+04 -9.24084e+04 Temperature Pressure (bar) Constr. rmsd 3.04790e+02 -9.92838e+00 1.90091e-04 DD step 96564999 load imb.: force 25.8% Step Time Lambda 96565000 1931300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19605e+03 1.18413e+04 6.89410e+00 7.12718e+01 -8.90945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42718e+04 -1.51243e+04 -1.23375e+05 3.03418e+04 -9.30334e+04 Temperature Pressure (bar) Constr. rmsd 2.97171e+02 -7.65891e+01 1.97331e-04 DD step 96569999 load imb.: force 21.6% Step Time Lambda 96570000 1931400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07611e+03 1.19435e+04 1.30348e+01 6.09973e+01 -8.88158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36866e+04 -1.50376e+04 -1.22446e+05 3.05689e+04 -9.18775e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 -8.91036e+01 1.95007e-04 DD step 96574999 load imb.: force 27.0% Step Time Lambda 96575000 1931500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04414e+03 1.18781e+04 1.92977e+01 5.88074e+01 -8.92951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35137e+04 -1.49589e+04 -1.22767e+05 3.01877e+04 -9.25796e+04 Temperature Pressure (bar) Constr. rmsd 2.95662e+02 -7.96126e+00 1.89877e-04 DD step 96579999 load imb.: force 22.2% Step Time Lambda 96580000 1931600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91524e+03 1.18139e+04 1.98932e+01 5.66616e+01 -8.93115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36705e+04 -1.49918e+04 -1.23168e+05 3.03431e+04 -9.28250e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 -6.43478e+01 1.97959e-04 DD step 96584999 load imb.: force 22.3% Step Time Lambda 96585000 1931700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99690e+03 1.17629e+04 1.21428e+01 7.16783e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31632e+04 -1.49770e+04 -1.22686e+05 3.07023e+04 -9.19834e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 5.02134e+01 2.00659e-04 DD step 96589999 load imb.: force 21.0% Step Time Lambda 96590000 1931800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16524e+03 1.17510e+04 1.85074e+01 7.08160e+01 -8.95642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40516e+04 -1.51471e+04 -1.23757e+05 3.09150e+04 -9.28422e+04 Temperature Pressure (bar) Constr. rmsd 3.02785e+02 6.69796e+01 1.91293e-04 DD step 96594999 load imb.: force 23.5% Step Time Lambda 96595000 1931900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04047e+03 1.18582e+04 2.67943e+01 5.25800e+01 -8.91317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39845e+04 -1.50258e+04 -1.23164e+05 3.07869e+04 -9.23769e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 7.25056e+01 2.04240e-04 DD step 96599999 load imb.: force 19.4% Step Time Lambda 96600000 1932000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18467e+03 1.21242e+04 2.25997e+01 6.68441e+01 -8.95205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40884e+04 -1.51765e+04 -1.23387e+05 3.02725e+04 -9.31146e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 -5.04244e+01 2.01001e-04 DD step 96604999 load imb.: force 20.8% Step Time Lambda 96605000 1932100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94684e+03 1.18892e+04 1.58598e+01 3.95127e+01 -8.90128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40065e+04 -1.50994e+04 -1.23227e+05 3.00822e+04 -9.31451e+04 Temperature Pressure (bar) Constr. rmsd 2.94628e+02 -5.42248e+01 1.93733e-04 DD step 96609999 load imb.: force 22.6% Step Time Lambda 96610000 1932200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09217e+03 1.16804e+04 1.85261e+01 5.57413e+01 -8.92940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32538e+04 -1.50142e+04 -1.22715e+05 3.14446e+04 -9.12706e+04 Temperature Pressure (bar) Constr. rmsd 3.07971e+02 1.54665e+01 2.02651e-04 DD step 96614999 load imb.: force 24.6% Step Time Lambda 96615000 1932300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01169e+03 1.19817e+04 2.39135e+01 7.58255e+01 -8.97558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.50652e+04 -1.24276e+05 2.99377e+04 -9.43384e+04 Temperature Pressure (bar) Constr. rmsd 2.93213e+02 -1.26249e+02 1.86672e-04 DD step 96619999 load imb.: force 20.6% Step Time Lambda 96620000 1932400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17812e+03 1.17463e+04 1.52348e+01 7.23114e+01 -8.90695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37239e+04 -1.50384e+04 -1.22820e+05 3.04847e+04 -9.23351e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 -2.23967e+01 1.82747e-04 DD step 96624999 load imb.: force 23.9% Step Time Lambda 96625000 1932500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02771e+03 1.18294e+04 3.53049e+01 5.73329e+01 -8.98939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34886e+04 -1.48965e+04 -1.23329e+05 3.06808e+04 -9.26484e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -1.10364e+02 1.98660e-04 DD step 96629999 load imb.: force 25.0% Step Time Lambda 96630000 1932600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17869e+03 1.18400e+04 2.24652e+01 4.84040e+01 -8.91016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42657e+04 -1.51534e+04 -1.23431e+05 3.09466e+04 -9.24844e+04 Temperature Pressure (bar) Constr. rmsd 3.03095e+02 -1.86131e+01 2.05818e-04 DD step 96634999 load imb.: force 19.9% Step Time Lambda 96635000 1932700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94118e+03 1.17338e+04 2.72834e+01 5.03467e+01 -8.93490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32963e+04 -1.47943e+04 -1.22687e+05 3.12096e+04 -9.14774e+04 Temperature Pressure (bar) Constr. rmsd 3.05670e+02 5.45651e+01 1.89258e-04 DD step 96639999 load imb.: force 20.9% Step Time Lambda 96640000 1932800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88781e+03 1.20924e+04 3.31385e+01 6.30459e+01 -8.94592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42654e+04 -1.50560e+04 -1.23704e+05 3.08555e+04 -9.28486e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 2.43521e+01 1.99417e-04 DD step 96644999 load imb.: force 22.2% Step Time Lambda 96645000 1932900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01446e+03 1.18644e+04 1.58696e+01 5.17696e+01 -8.93303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38366e+04 -1.49384e+04 -1.23159e+05 3.09619e+04 -9.21970e+04 Temperature Pressure (bar) Constr. rmsd 3.03244e+02 5.86454e+01 2.05690e-04 DD step 96649999 load imb.: force 21.9% Step Time Lambda 96650000 1933000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93889e+03 1.18176e+04 1.22418e+01 6.42627e+01 -8.93154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42659e+04 -1.49835e+04 -1.23732e+05 3.08604e+04 -9.28714e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 3.86099e+01 1.98344e-04 DD step 96654999 load imb.: force 23.1% Step Time Lambda 96655000 1933100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11280e+03 1.18482e+04 1.86377e+01 5.33315e+01 -8.98974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36950e+04 -1.50237e+04 -1.23583e+05 3.05341e+04 -9.30490e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 -1.16216e+01 1.85923e-04 DD step 96659999 load imb.: force 19.7% Step Time Lambda 96660000 1933200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08740e+03 1.19137e+04 1.52227e+01 6.98067e+01 -8.94691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36951e+04 -1.51073e+04 -1.23185e+05 3.01586e+04 -9.30269e+04 Temperature Pressure (bar) Constr. rmsd 2.95377e+02 -3.99282e+01 1.91232e-04 DD step 96664999 load imb.: force 26.3% Step Time Lambda 96665000 1933300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11158e+03 1.16907e+04 1.05342e+01 4.77639e+01 -8.96860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37229e+04 -1.49529e+04 -1.23501e+05 3.03810e+04 -9.31202e+04 Temperature Pressure (bar) Constr. rmsd 2.97555e+02 9.46177e+01 1.97631e-04 DD step 96669999 load imb.: force 24.8% Step Time Lambda 96670000 1933400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97370e+03 1.19811e+04 2.46869e+01 5.64721e+01 -8.87548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37332e+04 -1.50805e+04 -1.22533e+05 3.07242e+04 -9.18085e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 4.47733e+01 1.92576e-04 DD step 96674999 load imb.: force 23.0% Step Time Lambda 96675000 1933500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12867e+03 1.18363e+04 1.94644e+01 8.58318e+01 -8.96653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40236e+04 -1.50051e+04 -1.23624e+05 3.04914e+04 -9.31323e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 -8.36107e+01 2.05165e-04 DD step 96679999 load imb.: force 21.4% Step Time Lambda 96680000 1933600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03258e+03 1.17762e+04 1.29937e+01 7.99883e+01 -8.90422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36582e+04 -1.50552e+04 -1.22854e+05 3.10231e+04 -9.18308e+04 Temperature Pressure (bar) Constr. rmsd 3.03844e+02 3.09127e+00 1.90427e-04 DD step 96684999 load imb.: force 20.5% Step Time Lambda 96685000 1933700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86011e+03 1.20986e+04 7.97973e+00 4.99200e+01 -8.92435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46854e+04 -1.51173e+04 -1.24030e+05 3.04451e+04 -9.35845e+04 Temperature Pressure (bar) Constr. rmsd 2.98183e+02 2.69487e+01 1.94664e-04 DD step 96689999 load imb.: force 22.5% Step Time Lambda 96690000 1933800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00473e+03 1.19507e+04 1.63394e+01 6.99335e+01 -8.94730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39381e+04 -1.49806e+04 -1.23350e+05 3.10784e+04 -9.22715e+04 Temperature Pressure (bar) Constr. rmsd 3.04386e+02 1.40161e+01 1.88614e-04 DD step 96694999 load imb.: force 21.4% Step Time Lambda 96695000 1933900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09523e+03 1.19150e+04 1.67557e+01 5.56332e+01 -8.94153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37585e+04 -1.50442e+04 -1.23135e+05 3.06179e+04 -9.25175e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 2.11421e+00 1.85765e-04 DD step 96699999 load imb.: force 23.1% Step Time Lambda 96700000 1934000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10110e+03 1.18560e+04 1.20771e+01 5.46248e+01 -8.94230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34181e+04 -1.49884e+04 -1.22806e+05 3.06044e+04 -9.22012e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 -4.73007e+01 1.97697e-04 DD step 96704999 load imb.: force 20.3% Step Time Lambda 96705000 1934100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06404e+03 1.21833e+04 1.49031e+01 4.54677e+01 -8.90103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43328e+04 -1.51720e+04 -1.23207e+05 3.04513e+04 -9.27560e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 3.94822e+01 1.97835e-04 DD step 96709999 load imb.: force 22.4% Step Time Lambda 96710000 1934200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99664e+03 1.18539e+04 2.35194e+01 6.07730e+01 -8.95897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33651e+04 -1.49762e+04 -1.22996e+05 3.07881e+04 -9.22081e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 -7.22890e+01 1.98056e-04 DD step 96714999 load imb.: force 21.0% Step Time Lambda 96715000 1934300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01929e+03 1.19219e+04 1.89877e+01 4.65790e+01 -8.88690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45532e+04 -1.50169e+04 -1.23432e+05 3.05473e+04 -9.28851e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 5.75433e+01 2.05013e-04 DD step 96719999 load imb.: force 20.8% Step Time Lambda 96720000 1934400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96933e+03 1.18771e+04 3.77964e+01 5.97677e+01 -8.94224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41013e+04 -1.50433e+04 -1.23623e+05 3.05262e+04 -9.30969e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 2.01047e+01 2.07513e-04 DD step 96724999 load imb.: force 20.6% Step Time Lambda 96725000 1934500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00912e+03 1.19694e+04 2.20392e+01 4.72903e+01 -8.91472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35608e+04 -1.50941e+04 -1.22754e+05 3.06737e+04 -9.20806e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 -2.51026e+01 1.97363e-04 DD step 96729999 load imb.: force 23.2% Step Time Lambda 96730000 1934600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98374e+03 1.19375e+04 1.54436e+01 5.44883e+01 -8.95060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43733e+04 -1.51111e+04 -1.23999e+05 3.09484e+04 -9.30508e+04 Temperature Pressure (bar) Constr. rmsd 3.03112e+02 1.17353e+02 2.00738e-04 DD step 96734999 load imb.: force 21.4% Step Time Lambda 96735000 1934700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07132e+03 1.16637e+04 1.11608e+01 5.36818e+01 -8.95304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34454e+04 -1.48255e+04 -1.23001e+05 3.08239e+04 -9.21775e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 8.03020e+01 1.95130e-04 DD step 96739999 load imb.: force 22.6% Step Time Lambda 96740000 1934800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16625e+03 1.18809e+04 2.11495e+01 8.66748e+01 -8.93134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35725e+04 -1.50074e+04 -1.22738e+05 3.11788e+04 -9.15596e+04 Temperature Pressure (bar) Constr. rmsd 3.05368e+02 -1.20184e+02 1.93391e-04 DD step 96744999 load imb.: force 20.9% Step Time Lambda 96745000 1934900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11614e+03 1.18078e+04 2.80609e+01 6.04831e+01 -9.00794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38359e+04 -1.50733e+04 -1.23976e+05 3.04353e+04 -9.35409e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -1.00761e+02 1.93065e-04 DD step 96749999 load imb.: force 22.4% Step Time Lambda 96750000 1935000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12832e+03 1.17933e+04 1.21556e+01 4.96860e+01 -8.90743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39365e+04 -1.50566e+04 -1.23084e+05 3.11450e+04 -9.19389e+04 Temperature Pressure (bar) Constr. rmsd 3.05038e+02 -9.78527e+00 2.06606e-04 DD step 96754999 load imb.: force 20.9% Step Time Lambda 96755000 1935100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09645e+03 1.19247e+04 2.64290e+01 3.30077e+01 -8.96429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39652e+04 -1.50085e+04 -1.23536e+05 3.06623e+04 -9.28737e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -3.60776e+01 2.05111e-04 DD step 96759999 load imb.: force 22.8% Step Time Lambda 96760000 1935200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93062e+03 1.20147e+04 1.22524e+01 6.84060e+01 -8.96377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41407e+04 -1.50654e+04 -1.23818e+05 3.07322e+04 -9.30856e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 -1.72537e+01 1.88637e-04 DD step 96764999 load imb.: force 22.8% Step Time Lambda 96765000 1935300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99375e+03 1.17604e+04 2.89498e+01 4.00914e+01 -8.93500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39435e+04 -1.49912e+04 -1.23461e+05 3.09760e+04 -9.24854e+04 Temperature Pressure (bar) Constr. rmsd 3.03383e+02 8.77541e+01 2.01419e-04 DD step 96769999 load imb.: force 23.0% Step Time Lambda 96770000 1935400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05228e+03 1.18103e+04 9.24745e+00 5.02484e+01 -8.98835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37870e+04 -1.50158e+04 -1.23764e+05 3.05360e+04 -9.32282e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 6.58755e+01 2.03210e-04 DD step 96774999 load imb.: force 23.0% Step Time Lambda 96775000 1935500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19237e+03 1.19639e+04 1.86550e+01 5.27838e+01 -8.95937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37941e+04 -1.50254e+04 -1.23186e+05 3.07372e+04 -9.24483e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 2.60981e+01 2.04389e-04 DD step 96779999 load imb.: force 23.6% Step Time Lambda 96780000 1935600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05296e+03 1.19960e+04 1.47698e+01 4.45071e+01 -8.90664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41574e+04 -1.50970e+04 -1.23213e+05 3.03088e+04 -9.29039e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 -6.64507e+01 1.93997e-04 DD step 96784999 load imb.: force 22.6% Step Time Lambda 96785000 1935700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03911e+03 1.19884e+04 9.14930e+00 5.95768e+01 -8.93584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43412e+04 -1.49417e+04 -1.23545e+05 3.02048e+04 -9.33403e+04 Temperature Pressure (bar) Constr. rmsd 2.95829e+02 -2.52319e+01 1.91165e-04 DD step 96789999 load imb.: force 21.3% Step Time Lambda 96790000 1935800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07729e+03 1.19896e+04 1.46057e+01 6.03371e+01 -8.96504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40921e+04 -1.50188e+04 -1.23619e+05 3.02427e+04 -9.33768e+04 Temperature Pressure (bar) Constr. rmsd 2.96200e+02 3.47837e+01 1.99184e-04 DD step 96794999 load imb.: force 23.9% Step Time Lambda 96795000 1935900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24115e+03 1.19573e+04 6.48147e+00 3.98944e+01 -8.96713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40647e+04 -1.50646e+04 -1.23556e+05 3.03544e+04 -9.32014e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 2.50423e+01 2.02215e-04 DD step 96799999 load imb.: force 21.9% Step Time Lambda 96800000 1936000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95032e+03 1.19876e+04 1.45673e+01 5.02716e+01 -8.95561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35906e+04 -1.52052e+04 -1.23349e+05 3.06529e+04 -9.26962e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 1.45252e+01 1.94851e-04 DD step 96804999 load imb.: force 22.5% Step Time Lambda 96805000 1936100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00929e+03 1.18102e+04 1.72964e+01 5.44481e+01 -8.93973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38844e+04 -1.51239e+04 -1.23514e+05 3.09404e+04 -9.25739e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 3.23842e+00 1.99230e-04 DD step 96809999 load imb.: force 23.6% Step Time Lambda 96810000 1936200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07540e+03 1.17958e+04 7.50250e+00 5.11413e+01 -8.92311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39570e+04 -1.50177e+04 -1.23276e+05 3.06913e+04 -9.25846e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 1.37653e+02 1.97431e-04 DD step 96814999 load imb.: force 20.1% Step Time Lambda 96815000 1936300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90674e+03 1.18424e+04 2.14222e+01 4.69036e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40849e+04 -1.49385e+04 -1.23460e+05 3.05635e+04 -9.28962e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 6.25999e+01 2.01881e-04 DD step 96819999 load imb.: force 20.2% Step Time Lambda 96820000 1936400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13272e+03 1.19141e+04 1.29531e+01 7.59521e+01 -8.94345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35637e+04 -1.50550e+04 -1.22918e+05 3.04136e+04 -9.25039e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 -3.69646e+01 1.98467e-04 DD step 96824999 load imb.: force 20.8% Step Time Lambda 96825000 1936500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03205e+03 1.18490e+04 1.81167e+01 6.42217e+01 -8.94319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40515e+04 -1.51122e+04 -1.23632e+05 3.02339e+04 -9.33982e+04 Temperature Pressure (bar) Constr. rmsd 2.96115e+02 3.21282e+01 1.87876e-04 DD step 96829999 load imb.: force 27.7% Step Time Lambda 96830000 1936600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18893e+03 1.19249e+04 2.48830e+01 5.91593e+01 -8.92915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41444e+04 -1.50952e+04 -1.23333e+05 3.01672e+04 -9.31660e+04 Temperature Pressure (bar) Constr. rmsd 2.95461e+02 1.87412e+01 1.90086e-04 DD step 96834999 load imb.: force 21.5% Step Time Lambda 96835000 1936700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71752e+03 1.17665e+04 5.98570e+00 5.93212e+01 -8.89420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34812e+04 -1.48872e+04 -1.22761e+05 3.13386e+04 -9.14225e+04 Temperature Pressure (bar) Constr. rmsd 3.06933e+02 4.11047e+01 2.03767e-04 DD step 96839999 load imb.: force 20.9% Step Time Lambda 96840000 1936800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97312e+03 1.19620e+04 5.95806e+00 6.90225e+01 -8.91000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35149e+04 -1.48599e+04 -1.22465e+05 3.06021e+04 -9.18626e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 3.54142e+01 2.08135e-04 DD step 96844999 load imb.: force 24.5% Step Time Lambda 96845000 1936900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12128e+03 1.21418e+04 1.29718e+01 5.27074e+01 -8.98722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43688e+04 -1.52386e+04 -1.24151e+05 3.04717e+04 -9.36792e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 1.15586e+02 1.91764e-04 DD step 96849999 load imb.: force 19.1% Step Time Lambda 96850000 1937000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94660e+03 1.18271e+04 1.57384e+01 6.90416e+01 -8.93969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37976e+04 -1.50518e+04 -1.23388e+05 3.08273e+04 -9.25606e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 -3.70535e+01 1.99588e-04 DD step 96854999 load imb.: force 24.5% Step Time Lambda 96855000 1937100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03531e+03 1.19754e+04 9.93067e+00 5.19406e+01 -8.96971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41624e+04 -1.50651e+04 -1.23852e+05 3.09231e+04 -9.29289e+04 Temperature Pressure (bar) Constr. rmsd 3.02864e+02 7.69132e+01 1.99071e-04 DD step 96859999 load imb.: force 22.5% Step Time Lambda 96860000 1937200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96763e+03 1.20837e+04 1.50723e+01 7.49538e+01 -8.88069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40746e+04 -1.51062e+04 -1.22846e+05 3.08410e+04 -9.20053e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 -3.47750e+01 2.00498e-04 DD step 96864999 load imb.: force 21.9% Step Time Lambda 96865000 1937300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05942e+03 1.16770e+04 2.26119e+01 7.24000e+01 -8.93459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38896e+04 -1.49446e+04 -1.23349e+05 3.04833e+04 -9.28653e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 -2.18360e+01 1.94763e-04 DD step 96869999 load imb.: force 21.5% Step Time Lambda 96870000 1937400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06265e+03 1.18813e+04 1.66956e+01 6.45512e+01 -8.93494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38118e+04 -1.51206e+04 -1.23256e+05 3.09808e+04 -9.22757e+04 Temperature Pressure (bar) Constr. rmsd 3.03430e+02 3.15156e+01 1.89979e-04 DD step 96874999 load imb.: force 22.8% Step Time Lambda 96875000 1937500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11220e+03 1.20772e+04 2.10528e+01 4.91226e+01 -8.94117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42229e+04 -1.51787e+04 -1.23554e+05 3.00585e+04 -9.34953e+04 Temperature Pressure (bar) Constr. rmsd 2.94396e+02 -6.25589e+01 1.91375e-04 DD step 96879999 load imb.: force 21.4% Step Time Lambda 96880000 1937600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24735e+03 1.18111e+04 1.46766e+01 5.05569e+01 -8.92764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36222e+04 -1.48479e+04 -1.22623e+05 3.06541e+04 -9.19687e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 5.86517e+01 1.83238e-04 DD step 96884999 load imb.: force 23.4% Step Time Lambda 96885000 1937700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03078e+03 1.18332e+04 9.25510e+00 7.94012e+01 -8.93672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35816e+04 -1.50113e+04 -1.23008e+05 3.07330e+04 -9.22745e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 -3.87400e+00 1.89359e-04 DD step 96889999 load imb.: force 24.1% Step Time Lambda 96890000 1937800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96297e+03 1.19523e+04 2.37050e+01 4.93381e+01 -8.92022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40803e+04 -1.49234e+04 -1.23218e+05 3.04844e+04 -9.27332e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 -3.94828e+01 2.05639e-04 Writing checkpoint, step 96890455 at Fri Apr 3 20:40:48 2015 DD step 96894999 load imb.: force 20.0% Step Time Lambda 96895000 1937900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04038e+03 1.19520e+04 1.95633e+01 6.31364e+01 -8.94001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39649e+04 -1.49655e+04 -1.23255e+05 3.04565e+04 -9.27989e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 -1.55440e+01 1.99937e-04 DD step 96899999 load imb.: force 22.5% Step Time Lambda 96900000 1938000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00441e+03 1.19526e+04 2.23617e+01 6.88556e+01 -8.90201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40317e+04 -1.50055e+04 -1.23009e+05 3.07495e+04 -9.22596e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 6.94774e+01 2.06870e-04 DD step 96904999 load imb.: force 22.4% Step Time Lambda 96905000 1938100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23475e+03 1.19626e+04 1.32932e+01 5.48282e+01 -8.93218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38896e+04 -1.51524e+04 -1.23098e+05 3.08324e+04 -9.22659e+04 Temperature Pressure (bar) Constr. rmsd 3.01976e+02 -5.83250e+01 2.01614e-04 DD step 96909999 load imb.: force 25.7% Step Time Lambda 96910000 1938200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98405e+03 1.17684e+04 2.05937e+01 5.58852e+01 -8.89480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38660e+04 -1.49322e+04 -1.22917e+05 3.02680e+04 -9.26493e+04 Temperature Pressure (bar) Constr. rmsd 2.96448e+02 6.77570e+01 1.93028e-04 DD step 96914999 load imb.: force 23.9% Step Time Lambda 96915000 1938300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16869e+03 1.20175e+04 3.08537e+01 6.55273e+01 -8.93393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45095e+04 -1.52871e+04 -1.23853e+05 3.07788e+04 -9.30747e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 -6.91704e+01 1.89473e-04 DD step 96919999 load imb.: force 22.1% Step Time Lambda 96920000 1938400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06886e+03 1.18956e+04 1.29777e+01 5.59193e+01 -8.94925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40245e+04 -1.50373e+04 -1.23521e+05 3.02241e+04 -9.32969e+04 Temperature Pressure (bar) Constr. rmsd 2.96018e+02 -2.22453e+01 1.92247e-04 DD step 96924999 load imb.: force 24.1% Step Time Lambda 96925000 1938500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24052e+03 1.18389e+04 1.93482e+01 5.97410e+01 -8.95013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41952e+04 -1.51233e+04 -1.23661e+05 3.05936e+04 -9.30677e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -5.32986e+00 1.97536e-04 DD step 96929999 load imb.: force 22.9% Step Time Lambda 96930000 1938600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14902e+03 1.18370e+04 7.90940e+00 4.08764e+01 -8.94528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34679e+04 -1.50048e+04 -1.22891e+05 3.07931e+04 -9.20975e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 -3.71855e+01 1.98983e-04 DD step 96934999 load imb.: force 22.1% Step Time Lambda 96935000 1938700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99795e+03 1.20440e+04 2.92475e+01 5.78055e+01 -8.91919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44554e+04 -1.51283e+04 -1.23647e+05 3.08772e+04 -9.27694e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 1.95916e+01 1.98259e-04 DD step 96939999 load imb.: force 22.6% Step Time Lambda 96940000 1938800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19506e+03 1.18786e+04 1.01715e+01 6.62944e+01 -8.97863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34334e+04 -1.49551e+04 -1.23025e+05 3.08550e+04 -9.21698e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 -2.35585e+01 1.92429e-04 DD step 96944999 load imb.: force 22.5% Step Time Lambda 96945000 1938900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94032e+03 1.20522e+04 1.75913e+01 5.85480e+01 -8.89957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39559e+04 -1.50385e+04 -1.22921e+05 3.05995e+04 -9.23220e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 -8.18660e+01 1.92699e-04 DD step 96949999 load imb.: force 21.1% Step Time Lambda 96950000 1939000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83520e+03 1.15862e+04 2.21932e+01 7.12512e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33056e+04 -1.48907e+04 -1.23064e+05 2.98233e+04 -9.32403e+04 Temperature Pressure (bar) Constr. rmsd 2.92092e+02 -3.05381e+01 1.85826e-04 DD step 96954999 load imb.: force 21.3% Step Time Lambda 96955000 1939100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95293e+03 1.19595e+04 2.08602e+01 6.63928e+01 -8.95578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38632e+04 -1.50382e+04 -1.23460e+05 3.08978e+04 -9.25617e+04 Temperature Pressure (bar) Constr. rmsd 3.02617e+02 5.65386e+00 1.96961e-04 DD step 96959999 load imb.: force 24.4% Step Time Lambda 96960000 1939200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30986e+03 1.20133e+04 2.11968e+01 5.24391e+01 -8.90832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40550e+04 -1.52349e+04 -1.22976e+05 3.13180e+04 -9.16582e+04 Temperature Pressure (bar) Constr. rmsd 3.06732e+02 -5.96395e+01 2.07631e-04 DD step 96964999 load imb.: force 20.3% Step Time Lambda 96965000 1939300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00808e+03 1.20132e+04 1.72165e+01 5.11726e+01 -8.92943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42359e+04 -1.51448e+04 -1.23585e+05 3.04038e+04 -9.31815e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 6.40276e+01 2.06342e-04 DD step 96969999 load imb.: force 21.9% Step Time Lambda 96970000 1939400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11150e+03 1.16960e+04 2.41727e+01 4.50222e+01 -8.88670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27837e+04 -1.49228e+04 -1.21697e+05 3.02588e+04 -9.14380e+04 Temperature Pressure (bar) Constr. rmsd 2.96358e+02 -1.16808e+02 2.01839e-04 DD step 96974999 load imb.: force 18.7% Step Time Lambda 96975000 1939500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20312e+03 1.17126e+04 1.38514e+01 6.88774e+01 -8.98555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35055e+04 -1.49235e+04 -1.23286e+05 3.02589e+04 -9.30272e+04 Temperature Pressure (bar) Constr. rmsd 2.96358e+02 5.33769e+01 1.90300e-04 DD step 96979999 load imb.: force 21.8% Step Time Lambda 96980000 1939600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06167e+03 1.17000e+04 3.14423e+01 7.77312e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35976e+04 -1.49300e+04 -1.22974e+05 3.08057e+04 -9.21685e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 -7.61666e+01 1.87437e-04 DD step 96984999 load imb.: force 23.4% Step Time Lambda 96985000 1939700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14520e+03 1.18794e+04 2.12913e+01 8.42533e+01 -8.95624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36794e+04 -1.49969e+04 -1.23109e+05 3.06591e+04 -9.24494e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 -7.01819e+01 1.96238e-04 DD step 96989999 load imb.: force 23.4% Step Time Lambda 96990000 1939800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94136e+03 1.19119e+04 1.60429e+01 4.92534e+01 -8.93751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39296e+04 -1.51847e+04 -1.23571e+05 3.03974e+04 -9.31734e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 2.94657e+00 2.02195e-04 DD step 96994999 load imb.: force 22.0% Step Time Lambda 96995000 1939900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03261e+03 1.18921e+04 1.47336e+01 5.69157e+01 -8.94825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42494e+04 -1.50815e+04 -1.23817e+05 3.02941e+04 -9.35229e+04 Temperature Pressure (bar) Constr. rmsd 2.96704e+02 -9.84381e+01 1.91192e-04 DD step 96999999 load imb.: force 23.0% Step Time Lambda 97000000 1940000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08589e+03 1.17940e+04 7.47086e+00 8.40279e+01 -8.90365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42673e+04 -1.50260e+04 -1.23359e+05 3.03521e+04 -9.30064e+04 Temperature Pressure (bar) Constr. rmsd 2.97272e+02 9.60502e+01 1.86258e-04 DD step 97004999 load imb.: force 21.2% Step Time Lambda 97005000 1940100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98459e+03 1.18678e+04 1.98112e+01 5.96149e+01 -8.94788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40187e+04 -1.49828e+04 -1.23548e+05 3.03199e+04 -9.32284e+04 Temperature Pressure (bar) Constr. rmsd 2.96957e+02 3.99396e+01 1.99882e-04 DD step 97009999 load imb.: force 20.5% Step Time Lambda 97010000 1940200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12456e+03 1.16866e+04 2.14554e+01 6.37429e+01 -8.91832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43527e+04 -1.51076e+04 -1.23747e+05 3.09406e+04 -9.28066e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 2.30179e+01 1.97394e-04 DD step 97014999 load imb.: force 20.6% Step Time Lambda 97015000 1940300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11608e+03 1.19809e+04 1.72695e+01 3.74838e+01 -8.99213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35077e+04 -1.50826e+04 -1.23360e+05 3.05774e+04 -9.27824e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -4.70234e+01 2.04645e-04 DD step 97019999 load imb.: force 21.4% Step Time Lambda 97020000 1940400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81047e+03 1.21860e+04 2.43585e+01 5.36433e+01 -8.92501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46137e+04 -1.49594e+04 -1.23749e+05 3.03082e+04 -9.34405e+04 Temperature Pressure (bar) Constr. rmsd 2.96842e+02 -5.13496e+01 1.90582e-04 DD step 97024999 load imb.: force 21.5% Step Time Lambda 97025000 1940500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26011e+03 1.17459e+04 1.66500e+01 6.56861e+01 -8.97265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31038e+04 -1.50386e+04 -1.22781e+05 3.05777e+04 -9.22029e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -1.80008e+01 1.95309e-04 DD step 97029999 load imb.: force 25.3% Step Time Lambda 97030000 1940600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08157e+03 1.17245e+04 1.34158e+01 6.08819e+01 -8.92303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41780e+04 -1.49926e+04 -1.23521e+05 3.03970e+04 -9.31235e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 4.75882e+01 1.92397e-04 DD step 97034999 load imb.: force 21.4% Step Time Lambda 97035000 1940700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23355e+03 1.15728e+04 1.08695e+01 7.54496e+01 -8.90945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35896e+04 -1.49641e+04 -1.22755e+05 3.03699e+04 -9.23855e+04 Temperature Pressure (bar) Constr. rmsd 2.97446e+02 1.88532e+01 1.95119e-04 DD step 97039999 load imb.: force 23.7% Step Time Lambda 97040000 1940800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11151e+03 1.17340e+04 1.90258e+01 6.04122e+01 -8.98927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42572e+04 -1.49622e+04 -1.24187e+05 3.07551e+04 -9.34321e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 -7.20680e+01 1.97307e-04 DD step 97044999 load imb.: force 22.1% Step Time Lambda 97045000 1940900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05053e+03 1.19042e+04 2.94690e+01 5.10508e+01 -8.92930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45511e+04 -1.51436e+04 -1.23952e+05 3.05136e+04 -9.34389e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 7.30662e+01 2.01097e-04 DD step 97049999 load imb.: force 20.2% Step Time Lambda 97050000 1941000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25821e+03 1.19026e+04 1.39023e+01 6.92124e+01 -8.94008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.50297e+04 -1.23384e+05 3.06782e+04 -9.27058e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -3.81134e+01 1.92866e-04 DD step 97054999 load imb.: force 18.1% Step Time Lambda 97055000 1941100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15002e+03 1.19970e+04 2.35355e+01 5.56048e+01 -8.94324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45821e+04 -1.51431e+04 -1.23932e+05 3.02569e+04 -9.36746e+04 Temperature Pressure (bar) Constr. rmsd 2.96340e+02 -6.85532e+01 1.94416e-04 DD step 97059999 load imb.: force 20.2% Step Time Lambda 97060000 1941200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09506e+03 1.18240e+04 2.18740e+01 5.88864e+01 -8.96358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42431e+04 -1.50641e+04 -1.23943e+05 3.04741e+04 -9.34690e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 8.34088e+01 2.01913e-04 DD step 97064999 load imb.: force 22.0% Step Time Lambda 97065000 1941300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88034e+03 1.17431e+04 9.99333e+00 4.23282e+01 -8.93544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32414e+04 -1.48264e+04 -1.22747e+05 3.06025e+04 -9.21441e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -2.59422e+01 2.01663e-04 DD step 97069999 load imb.: force 20.7% Step Time Lambda 97070000 1941400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96652e+03 1.19947e+04 2.30191e+01 5.17646e+01 -8.93677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38399e+04 -1.49990e+04 -1.23171e+05 3.04864e+04 -9.26842e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 -1.46702e+01 1.96786e-04 DD step 97074999 load imb.: force 20.4% Step Time Lambda 97075000 1941500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03494e+03 1.17781e+04 6.87559e+00 5.55567e+01 -8.99168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35153e+04 -1.50246e+04 -1.23581e+05 3.03306e+04 -9.32508e+04 Temperature Pressure (bar) Constr. rmsd 2.97061e+02 -5.48066e+01 1.94817e-04 DD step 97079999 load imb.: force 19.9% Step Time Lambda 97080000 1941600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15282e+03 1.17578e+04 1.03812e+01 6.97361e+01 -8.89343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35870e+04 -1.50007e+04 -1.22531e+05 3.05097e+04 -9.20216e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 1.13305e+02 1.91199e-04 DD step 97084999 load imb.: force 21.5% Step Time Lambda 97085000 1941700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12165e+03 1.19783e+04 9.51404e+00 5.57523e+01 -8.93343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37662e+04 -1.50275e+04 -1.22963e+05 3.05018e+04 -9.24611e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 -2.75429e+01 1.94727e-04 DD step 97089999 load imb.: force 21.9% Step Time Lambda 97090000 1941800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06424e+03 1.17958e+04 1.95182e+01 5.50986e+01 -8.97257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42077e+04 -1.50594e+04 -1.24058e+05 3.06928e+04 -9.33654e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 6.78632e+01 2.16091e-04 DD step 97094999 load imb.: force 21.6% Step Time Lambda 97095000 1941900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07521e+03 1.18600e+04 2.16407e+01 6.62849e+01 -8.98566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35459e+04 -1.50912e+04 -1.23471e+05 3.07795e+04 -9.26910e+04 Temperature Pressure (bar) Constr. rmsd 3.01458e+02 -5.90106e+01 2.01280e-04 DD step 97099999 load imb.: force 22.0% Step Time Lambda 97100000 1942000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98860e+03 1.18890e+04 2.04909e+01 6.32678e+01 -8.95223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.50836e+04 -1.23657e+05 3.10368e+04 -9.26204e+04 Temperature Pressure (bar) Constr. rmsd 3.03978e+02 -7.62392e+01 2.01351e-04 DD step 97104999 load imb.: force 23.0% Step Time Lambda 97105000 1942100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06959e+03 1.19102e+04 2.20843e+01 7.38483e+01 -8.92897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40219e+04 -1.50889e+04 -1.23325e+05 3.09508e+04 -9.23738e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 -4.19493e+01 1.88808e-04 DD step 97109999 load imb.: force 21.3% Step Time Lambda 97110000 1942200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16118e+03 1.20028e+04 1.90175e+01 5.87510e+01 -8.91814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46275e+04 -1.51224e+04 -1.23690e+05 3.06974e+04 -9.29921e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 4.02248e+01 1.96080e-04 DD step 97114999 load imb.: force 22.7% Step Time Lambda 97115000 1942300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09789e+03 1.17894e+04 2.21103e+01 5.09272e+01 -8.90391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38710e+04 -1.50025e+04 -1.22952e+05 3.02691e+04 -9.26831e+04 Temperature Pressure (bar) Constr. rmsd 2.96459e+02 -3.47687e+00 2.00395e-04 DD step 97119999 load imb.: force 21.3% Step Time Lambda 97120000 1942400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00188e+03 1.17894e+04 2.02546e+01 5.31816e+01 -8.95979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45332e+04 -1.50504e+04 -1.24317e+05 3.11279e+04 -9.31890e+04 Temperature Pressure (bar) Constr. rmsd 3.04870e+02 8.32176e+00 1.96588e-04 DD step 97124999 load imb.: force 23.4% Step Time Lambda 97125000 1942500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95649e+03 1.19923e+04 2.63837e+01 5.51390e+01 -8.90292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40421e+04 -1.50743e+04 -1.23115e+05 3.07850e+04 -9.23303e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 2.22504e+01 2.01579e-04 DD step 97129999 load imb.: force 21.4% Step Time Lambda 97130000 1942600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95599e+03 1.20583e+04 2.84725e+01 6.55487e+01 -8.92405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41799e+04 -1.50527e+04 -1.23365e+05 3.10895e+04 -9.22753e+04 Temperature Pressure (bar) Constr. rmsd 3.04494e+02 6.64080e+01 2.01651e-04 DD step 97134999 load imb.: force 20.9% Step Time Lambda 97135000 1942700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89797e+03 1.18442e+04 3.66194e+01 5.33179e+01 -8.90969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39534e+04 -1.49365e+04 -1.23155e+05 3.04408e+04 -9.27139e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -6.10455e+00 1.99165e-04 DD step 97139999 load imb.: force 21.5% Step Time Lambda 97140000 1942800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95240e+03 1.20495e+04 1.03343e+01 5.88077e+01 -8.94538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43529e+04 -1.52194e+04 -1.23955e+05 3.00383e+04 -9.39166e+04 Temperature Pressure (bar) Constr. rmsd 2.94199e+02 -5.13387e+00 1.85603e-04 DD step 97144999 load imb.: force 21.5% Step Time Lambda 97145000 1942900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14398e+03 1.17994e+04 2.33227e+01 4.60103e+01 -8.95562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41201e+04 -1.50505e+04 -1.23714e+05 3.07396e+04 -9.29746e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 6.93971e+01 1.82856e-04 DD step 97149999 load imb.: force 27.6% Step Time Lambda 97150000 1943000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22141e+03 1.19078e+04 1.45200e+01 6.97338e+01 -8.97425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42517e+04 -1.50608e+04 -1.23841e+05 3.05107e+04 -9.33308e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 3.34320e+01 1.90641e-04 DD step 97154999 load imb.: force 21.4% Step Time Lambda 97155000 1943100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85166e+03 1.18148e+04 1.75328e+01 5.62788e+01 -8.94668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41265e+04 -1.49337e+04 -1.23787e+05 3.05515e+04 -9.32352e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 -2.71328e+01 1.99394e-04 DD step 97159999 load imb.: force 21.6% Step Time Lambda 97160000 1943200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05105e+03 1.18739e+04 1.79296e+01 4.57820e+01 -8.96971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31905e+04 -1.50159e+04 -1.22915e+05 3.03872e+04 -9.25278e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 -5.84495e+01 1.84235e-04 DD step 97164999 load imb.: force 23.4% Step Time Lambda 97165000 1943300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11105e+03 1.19299e+04 1.27100e+01 5.62922e+01 -8.92377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40213e+04 -1.50070e+04 -1.23156e+05 3.09101e+04 -9.22460e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 -6.96378e+01 1.96310e-04 DD step 97169999 load imb.: force 22.2% Step Time Lambda 97170000 1943400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99534e+03 1.18279e+04 2.90725e+01 5.87493e+01 -8.92878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34102e+04 -1.48754e+04 -1.22662e+05 3.12225e+04 -9.14399e+04 Temperature Pressure (bar) Constr. rmsd 3.05796e+02 7.47810e+01 1.99192e-04 DD step 97174999 load imb.: force 19.9% Step Time Lambda 97175000 1943500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80904e+03 1.17562e+04 1.77022e+01 5.03057e+01 -8.92403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34572e+04 -1.47763e+04 -1.22841e+05 3.03781e+04 -9.24625e+04 Temperature Pressure (bar) Constr. rmsd 2.97526e+02 -2.74522e+01 1.91427e-04 DD step 97179999 load imb.: force 22.2% Step Time Lambda 97180000 1943600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13713e+03 1.19994e+04 1.29724e+01 5.54419e+01 -8.91835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36923e+04 -1.51034e+04 -1.22774e+05 3.14836e+04 -9.12906e+04 Temperature Pressure (bar) Constr. rmsd 3.08354e+02 3.68537e+01 2.06215e-04 DD step 97184999 load imb.: force 21.3% Step Time Lambda 97185000 1943700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97952e+03 1.20045e+04 9.71235e+00 6.76628e+01 -8.96092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40841e+04 -1.50860e+04 -1.23718e+05 3.05547e+04 -9.31633e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 4.56625e+00 1.89404e-04 DD step 97189999 load imb.: force 20.8% Step Time Lambda 97190000 1943800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36622e+03 1.20632e+04 1.72250e+01 6.36914e+01 -8.92379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36642e+04 -1.51328e+04 -1.22525e+05 3.09774e+04 -9.15472e+04 Temperature Pressure (bar) Constr. rmsd 3.03396e+02 1.11975e+02 1.96539e-04 DD step 97194999 load imb.: force 22.4% Step Time Lambda 97195000 1943900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30656e+03 1.18796e+04 3.66391e+01 7.09180e+01 -8.99925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42594e+04 -1.52696e+04 -1.24228e+05 3.07075e+04 -9.35202e+04 Temperature Pressure (bar) Constr. rmsd 3.00753e+02 2.02422e+01 1.88913e-04 DD step 97199999 load imb.: force 23.8% Step Time Lambda 97200000 1944000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06419e+03 1.19702e+04 2.77169e+01 7.07517e+01 -8.96441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37317e+04 -1.51903e+04 -1.23433e+05 3.05582e+04 -9.28750e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -4.35211e+01 1.97315e-04 DD step 97204999 load imb.: force 19.5% Step Time Lambda 97205000 1944100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23286e+03 1.18441e+04 2.18850e+01 6.27455e+01 -8.94463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35054e+04 -1.50391e+04 -1.22829e+05 3.06171e+04 -9.22122e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -9.05406e+00 1.98815e-04 DD step 97209999 load imb.: force 21.3% Step Time Lambda 97210000 1944200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91172e+03 1.17290e+04 1.66585e+01 5.62375e+01 -8.91955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39220e+04 -1.48197e+04 -1.23224e+05 3.06494e+04 -9.25742e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 1.23699e+01 1.90794e-04 DD step 97214999 load imb.: force 19.4% Step Time Lambda 97215000 1944300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33910e+03 1.18290e+04 3.15163e+01 8.16051e+01 -8.97980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38327e+04 -1.51988e+04 -1.23548e+05 3.08534e+04 -9.26949e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -6.61907e+01 2.03019e-04 DD step 97219999 load imb.: force 22.4% Step Time Lambda 97220000 1944400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18231e+03 1.17624e+04 2.49023e+01 6.73931e+01 -8.88743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41885e+04 -1.50661e+04 -1.23092e+05 3.07305e+04 -9.23614e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 1.32705e+02 1.91029e-04 DD step 97224999 load imb.: force 18.1% Step Time Lambda 97225000 1944500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20354e+03 1.19262e+04 2.34121e+01 6.54286e+01 -8.96230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38822e+04 -1.51233e+04 -1.23410e+05 3.04728e+04 -9.29370e+04 Temperature Pressure (bar) Constr. rmsd 2.98454e+02 -9.13209e+01 1.89552e-04 DD step 97229999 load imb.: force 23.6% Step Time Lambda 97230000 1944600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16926e+03 1.17530e+04 2.16318e+01 4.72105e+01 -8.91524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41773e+04 -1.51163e+04 -1.23455e+05 3.03210e+04 -9.31338e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 5.98611e+01 1.88166e-04 DD step 97234999 load imb.: force 22.6% Step Time Lambda 97235000 1944700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03487e+03 1.18089e+04 1.58724e+01 6.29691e+01 -8.91504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39636e+04 -1.50615e+04 -1.23253e+05 3.05978e+04 -9.26551e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 -1.31230e+02 1.83336e-04 DD step 97239999 load imb.: force 21.6% Step Time Lambda 97240000 1944800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03681e+03 1.19659e+04 1.98812e+01 5.52763e+01 -8.94832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38676e+04 -1.50963e+04 -1.23369e+05 3.11072e+04 -9.22620e+04 Temperature Pressure (bar) Constr. rmsd 3.04668e+02 -2.61425e+01 2.04866e-04 DD step 97244999 load imb.: force 22.9% Step Time Lambda 97245000 1944900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08891e+03 1.19331e+04 2.60428e+01 4.51898e+01 -8.93445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42017e+04 -1.50200e+04 -1.23473e+05 3.08509e+04 -9.26221e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 6.23435e+00 2.07781e-04 DD step 97249999 load imb.: force 20.2% Step Time Lambda 97250000 1945000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15287e+03 1.18670e+04 9.94259e+00 6.11620e+01 -8.97849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38238e+04 -1.49632e+04 -1.23481e+05 3.08844e+04 -9.25966e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 9.15084e+01 1.95915e-04 DD step 97254999 load imb.: force 22.4% Step Time Lambda 97255000 1945100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13021e+03 1.19367e+04 9.21774e+00 5.14450e+01 -8.99177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41674e+04 -1.50424e+04 -1.24000e+05 3.00010e+04 -9.39989e+04 Temperature Pressure (bar) Constr. rmsd 2.93833e+02 2.61233e+01 2.00872e-04 DD step 97259999 load imb.: force 21.3% Step Time Lambda 97260000 1945200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06085e+03 1.19227e+04 1.30414e+01 3.62098e+01 -8.97334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41936e+04 -1.50551e+04 -1.23949e+05 3.08637e+04 -9.30855e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 -6.00007e+01 1.92255e-04 DD step 97264999 load imb.: force 20.6% Step Time Lambda 97265000 1945300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16294e+03 1.18932e+04 2.15714e+01 5.25804e+01 -8.96973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41780e+04 -1.50386e+04 -1.23784e+05 3.07655e+04 -9.30182e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 1.12834e+01 1.90272e-04 DD step 97269999 load imb.: force 24.1% Step Time Lambda 97270000 1945400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02591e+03 1.18407e+04 1.31679e+01 4.25533e+01 -8.92675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44750e+04 -1.49257e+04 -1.23746e+05 3.03215e+04 -9.34243e+04 Temperature Pressure (bar) Constr. rmsd 2.96972e+02 6.44789e+01 1.88712e-04 DD step 97274999 load imb.: force 20.3% Step Time Lambda 97275000 1945500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96204e+03 1.18777e+04 2.57916e+01 6.32085e+01 -8.89639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39697e+04 -1.51567e+04 -1.23162e+05 3.05688e+04 -9.25928e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -2.66467e+01 1.99255e-04 DD step 97279999 load imb.: force 20.0% Step Time Lambda 97280000 1945600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27531e+03 1.19676e+04 1.90723e+01 5.48306e+01 -8.93029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40809e+04 -1.51011e+04 -1.23168e+05 3.05942e+04 -9.25739e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 3.62002e+01 2.20224e-04 DD step 97284999 load imb.: force 22.5% Step Time Lambda 97285000 1945700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05640e+03 1.16387e+04 8.31441e+00 6.03499e+01 -8.89196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37941e+04 -1.49305e+04 -1.22880e+05 3.03595e+04 -9.25210e+04 Temperature Pressure (bar) Constr. rmsd 2.97344e+02 2.75168e+01 2.02906e-04 DD step 97289999 load imb.: force 24.0% Step Time Lambda 97290000 1945800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14791e+03 1.17244e+04 2.33281e+01 3.45473e+01 -8.96410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35559e+04 -1.50659e+04 -1.23333e+05 3.10702e+04 -9.22624e+04 Temperature Pressure (bar) Constr. rmsd 3.04305e+02 -1.27902e+02 2.01157e-04 DD step 97294999 load imb.: force 21.8% Step Time Lambda 97295000 1945900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01352e+03 1.21725e+04 2.39854e+01 5.34607e+01 -8.95715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44424e+04 -1.51023e+04 -1.23853e+05 3.05083e+04 -9.33445e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -9.84094e+01 2.00093e-04 DD step 97299999 load imb.: force 21.6% Step Time Lambda 97300000 1946000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15084e+03 1.19639e+04 1.35087e+01 4.98605e+01 -8.91745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37906e+04 -1.51557e+04 -1.22943e+05 3.03356e+04 -9.26072e+04 Temperature Pressure (bar) Constr. rmsd 2.97110e+02 -5.08477e+01 2.01376e-04 DD step 97304999 load imb.: force 23.7% Step Time Lambda 97305000 1946100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92615e+03 1.18085e+04 2.51339e+01 5.28304e+01 -8.92509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39993e+04 -1.49366e+04 -1.23374e+05 3.08934e+04 -9.24808e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 1.89829e+00 2.03756e-04 DD step 97309999 load imb.: force 20.8% Step Time Lambda 97310000 1946200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15649e+03 1.19127e+04 2.07794e+01 5.93012e+01 -8.88535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35670e+04 -1.49515e+04 -1.22223e+05 3.09444e+04 -9.12783e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 3.17950e+01 1.99576e-04 DD step 97314999 load imb.: force 21.8% Step Time Lambda 97315000 1946300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00463e+03 1.18944e+04 4.58073e+01 7.46136e+01 -8.87661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40648e+04 -1.50853e+04 -1.22897e+05 3.06202e+04 -9.22765e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 -2.34170e+01 1.98341e-04 DD step 97319999 load imb.: force 21.0% Step Time Lambda 97320000 1946400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16964e+03 1.18457e+04 1.59154e+01 4.09667e+01 -8.90901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39775e+04 -1.49756e+04 -1.22971e+05 3.00613e+04 -9.29097e+04 Temperature Pressure (bar) Constr. rmsd 2.94423e+02 1.04727e+01 1.90089e-04 DD step 97324999 load imb.: force 22.6% Step Time Lambda 97325000 1946500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17392e+03 1.20059e+04 1.67949e+01 5.39848e+01 -8.89690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45780e+04 -1.51111e+04 -1.23408e+05 3.06099e+04 -9.27976e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 9.22590e+01 2.03550e-04 DD step 97329999 load imb.: force 21.5% Step Time Lambda 97330000 1946600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77985e+03 1.17721e+04 1.83514e+01 6.41896e+01 -8.94657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35544e+04 -1.48424e+04 -1.23228e+05 3.08161e+04 -9.24119e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 5.81500e+01 1.97703e-04 DD step 97334999 load imb.: force 26.1% Step Time Lambda 97335000 1946700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95622e+03 1.19078e+04 2.16502e+01 4.78794e+01 -8.96817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35518e+04 -1.49466e+04 -1.23247e+05 3.09158e+04 -9.23308e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 -6.43053e+01 1.94367e-04 DD step 97339999 load imb.: force 22.0% Step Time Lambda 97340000 1946800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07986e+03 1.18249e+04 1.07822e+01 6.98036e+01 -8.88148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42535e+04 -1.49948e+04 -1.23078e+05 3.06470e+04 -9.24308e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 1.48837e+01 1.91859e-04 DD step 97344999 load imb.: force 22.8% Step Time Lambda 97345000 1946900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93152e+03 1.16437e+04 1.83571e+01 7.65057e+01 -8.87895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43379e+04 -1.50446e+04 -1.23502e+05 3.06212e+04 -9.28807e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 1.00248e+01 1.90114e-04 Writing checkpoint, step 97347485 at Fri Apr 3 20:55:48 2015 DD step 97349999 load imb.: force 24.8% Step Time Lambda 97350000 1947000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96046e+03 1.17791e+04 1.81509e+01 5.26112e+01 -8.90781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43656e+04 -1.50825e+04 -1.23716e+05 3.02568e+04 -9.34592e+04 Temperature Pressure (bar) Constr. rmsd 2.96339e+02 -5.42132e+01 1.81918e-04 DD step 97354999 load imb.: force 20.5% Step Time Lambda 97355000 1947100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17848e+03 1.18660e+04 2.39996e+01 7.50347e+01 -8.94896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43766e+04 -1.50503e+04 -1.23773e+05 3.06465e+04 -9.31265e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 4.79659e+01 2.00812e-04 DD step 97359999 load imb.: force 23.6% Step Time Lambda 97360000 1947200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15405e+03 1.19690e+04 2.44983e+01 7.31950e+01 -8.91646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43686e+04 -1.49312e+04 -1.23244e+05 3.05940e+04 -9.26497e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 4.48688e+01 1.89409e-04 DD step 97364999 load imb.: force 21.2% Step Time Lambda 97365000 1947300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15648e+03 1.21268e+04 1.75117e+01 7.84229e+01 -8.91474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43197e+04 -1.52699e+04 -1.23358e+05 3.04342e+04 -9.29235e+04 Temperature Pressure (bar) Constr. rmsd 2.98076e+02 -2.09279e+01 2.04989e-04 DD step 97369999 load imb.: force 20.6% Step Time Lambda 97370000 1947400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05440e+03 1.18709e+04 2.55708e+01 6.16092e+01 -8.92230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.49840e+04 -1.23253e+05 3.06127e+04 -9.26403e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 4.15776e+01 1.91710e-04 DD step 97374999 load imb.: force 19.5% Step Time Lambda 97375000 1947500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14163e+03 1.17261e+04 3.51810e+01 6.47544e+01 -8.95474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34472e+04 -1.50026e+04 -1.23030e+05 3.06693e+04 -9.23603e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 1.34530e+01 2.01143e-04 DD step 97379999 load imb.: force 21.3% Step Time Lambda 97380000 1947600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94559e+03 1.19823e+04 2.85975e+01 5.07233e+01 -8.94029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.51393e+04 -1.23478e+05 3.05164e+04 -9.29611e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 3.96335e+01 2.02535e-04 DD step 97384999 load imb.: force 21.8% Step Time Lambda 97385000 1947700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11631e+03 1.20504e+04 2.02345e+01 5.57798e+01 -8.94117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39492e+04 -1.49603e+04 -1.23078e+05 3.08113e+04 -9.22672e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 -5.16912e+01 1.93339e-04 DD step 97389999 load imb.: force 22.5% Step Time Lambda 97390000 1947800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06904e+03 1.17252e+04 1.64402e+01 6.54131e+01 -8.95929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42382e+04 -1.49863e+04 -1.23941e+05 3.09746e+04 -9.29667e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 5.48456e+01 1.96070e-04 DD step 97394999 load imb.: force 20.7% Step Time Lambda 97395000 1947900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03279e+03 1.18851e+04 1.44236e+01 8.45844e+01 -8.89446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38434e+04 -1.51533e+04 -1.22924e+05 3.07487e+04 -9.21756e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 8.98057e+01 1.93821e-04 DD step 97399999 load imb.: force 23.4% Step Time Lambda 97400000 1948000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03246e+03 1.20927e+04 2.45794e+01 4.35474e+01 -8.95873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41078e+04 -1.51225e+04 -1.23624e+05 3.05105e+04 -9.31139e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 -5.35049e+00 1.92122e-04 DD step 97404999 load imb.: force 20.8% Step Time Lambda 97405000 1948100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86980e+03 1.18667e+04 2.69736e+01 6.27840e+01 -8.89708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38814e+04 -1.49921e+04 -1.23018e+05 3.06014e+04 -9.24165e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 -5.34073e+01 1.97432e-04 DD step 97409999 load imb.: force 22.6% Step Time Lambda 97410000 1948200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18956e+03 1.16127e+04 2.39111e+01 5.53804e+01 -8.96200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35635e+04 -1.50110e+04 -1.23313e+05 3.04704e+04 -9.28425e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 -8.02342e+01 2.07913e-04 DD step 97414999 load imb.: force 20.3% Step Time Lambda 97415000 1948300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27183e+03 1.18480e+04 1.84665e+01 5.14445e+01 -8.95539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39721e+04 -1.50599e+04 -1.23396e+05 3.06871e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 6.56164e+01 1.92196e-04 DD step 97419999 load imb.: force 25.4% Step Time Lambda 97420000 1948400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94567e+03 1.17617e+04 1.76138e+01 5.47201e+01 -8.93891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.49437e+04 -1.23544e+05 3.10520e+04 -9.24923e+04 Temperature Pressure (bar) Constr. rmsd 3.04127e+02 1.13071e+02 1.99351e-04 DD step 97424999 load imb.: force 24.8% Step Time Lambda 97425000 1948500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13874e+03 1.18258e+04 1.74819e+01 6.14938e+01 -8.91355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39307e+04 -1.49522e+04 -1.22975e+05 3.05328e+04 -9.24422e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 4.27192e+01 1.96812e-04 DD step 97429999 load imb.: force 25.1% Step Time Lambda 97430000 1948600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13696e+03 1.18356e+04 1.75707e+01 3.51307e+01 -8.93937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36460e+04 -1.50298e+04 -1.23044e+05 3.04644e+04 -9.25799e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 8.37207e+01 1.91949e-04 DD step 97434999 load imb.: force 24.0% Step Time Lambda 97435000 1948700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94480e+03 1.17782e+04 1.47027e+01 4.68692e+01 -8.89974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34798e+04 -1.50807e+04 -1.22773e+05 3.06466e+04 -9.21268e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 -1.28495e+01 1.87633e-04 DD step 97439999 load imb.: force 23.6% Step Time Lambda 97440000 1948800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02894e+03 1.18188e+04 9.04403e+00 5.83538e+01 -8.94936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35769e+04 -1.48833e+04 -1.23039e+05 3.05653e+04 -9.24732e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 -5.10666e+01 1.95157e-04 DD step 97444999 load imb.: force 23.9% Step Time Lambda 97445000 1948900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07626e+03 1.19907e+04 2.27185e+01 7.11806e+01 -9.01890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43917e+04 -1.51070e+04 -1.24527e+05 3.06772e+04 -9.38497e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 -6.49953e+01 1.90944e-04 DD step 97449999 load imb.: force 22.8% Step Time Lambda 97450000 1949000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15568e+03 1.17297e+04 8.02241e+00 6.45603e+01 -8.94496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36823e+04 -1.49862e+04 -1.23160e+05 3.05744e+04 -9.25858e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 1.92604e+01 1.91887e-04 DD step 97454999 load imb.: force 22.7% Step Time Lambda 97455000 1949100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13704e+03 1.20297e+04 1.72043e+01 5.61483e+01 -8.93136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41506e+04 -1.51854e+04 -1.23409e+05 3.05047e+04 -9.29047e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -5.02587e+01 1.99099e-04 DD step 97459999 load imb.: force 21.9% Step Time Lambda 97460000 1949200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02047e+03 1.17717e+04 1.99105e+01 5.89137e+01 -8.96913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34628e+04 -1.49914e+04 -1.23274e+05 3.14022e+04 -9.18722e+04 Temperature Pressure (bar) Constr. rmsd 3.07557e+02 -8.16955e+01 1.91933e-04 DD step 97464999 load imb.: force 23.6% Step Time Lambda 97465000 1949300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13939e+03 1.17931e+04 2.77245e+01 4.17335e+01 -8.95533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35733e+04 -1.49787e+04 -1.23103e+05 3.05084e+04 -9.25949e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 5.70971e+01 1.92546e-04 DD step 97469999 load imb.: force 24.4% Step Time Lambda 97470000 1949400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10632e+03 1.19163e+04 2.51891e+01 6.19891e+01 -8.90211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42873e+04 -1.51401e+04 -1.23339e+05 3.07555e+04 -9.25832e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 1.12914e+01 1.93745e-04 DD step 97474999 load imb.: force 20.8% Step Time Lambda 97475000 1949500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04032e+03 1.17904e+04 1.90221e+01 8.02702e+01 -8.90601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41123e+04 -1.49254e+04 -1.23168e+05 3.02990e+04 -9.28688e+04 Temperature Pressure (bar) Constr. rmsd 2.96751e+02 4.22369e+01 1.96564e-04 DD step 97479999 load imb.: force 20.9% Step Time Lambda 97480000 1949600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40866e+03 1.20096e+04 1.56957e+01 6.89139e+01 -8.96496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.51892e+04 -1.24122e+05 3.09485e+04 -9.31730e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 5.19196e+01 1.99547e-04 DD step 97484999 load imb.: force 21.2% Step Time Lambda 97485000 1949700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11498e+03 1.20173e+04 1.16526e+01 5.72971e+01 -8.97533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43365e+04 -1.51041e+04 -1.23993e+05 3.08091e+04 -9.31836e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -8.23166e+00 2.04964e-04 DD step 97489999 load imb.: force 20.9% Step Time Lambda 97490000 1949800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10085e+03 1.17051e+04 1.17528e+01 5.50570e+01 -9.02941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31985e+04 -1.49914e+04 -1.23611e+05 3.10341e+04 -9.25771e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 -3.20827e+01 2.07584e-04 DD step 97494999 load imb.: force 21.0% Step Time Lambda 97495000 1949900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08889e+03 1.18787e+04 1.67683e+01 4.90295e+01 -8.94323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35932e+04 -1.49850e+04 -1.22977e+05 3.01083e+04 -9.28688e+04 Temperature Pressure (bar) Constr. rmsd 2.94884e+02 -5.59090e+01 1.86460e-04 DD step 97499999 load imb.: force 22.5% Step Time Lambda 97500000 1950000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17994e+03 1.20454e+04 1.81525e+01 6.86641e+01 -8.96521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44679e+04 -1.52260e+04 -1.24034e+05 3.04997e+04 -9.35342e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 2.41944e+01 1.99005e-04 DD step 97504999 load imb.: force 21.9% Step Time Lambda 97505000 1950100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86062e+03 1.18261e+04 1.20715e+01 5.02915e+01 -8.92861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39240e+04 -1.50246e+04 -1.23486e+05 3.07070e+04 -9.27786e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 3.24317e+01 1.92199e-04 DD step 97509999 load imb.: force 22.9% Step Time Lambda 97510000 1950200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22765e+03 1.17433e+04 2.73942e+01 5.41404e+01 -8.95618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37337e+04 -1.49954e+04 -1.23238e+05 3.09636e+04 -9.22748e+04 Temperature Pressure (bar) Constr. rmsd 3.03261e+02 -9.71243e+01 1.97648e-04 DD step 97514999 load imb.: force 25.4% Step Time Lambda 97515000 1950300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93579e+03 1.18302e+04 1.99568e+01 6.34141e+01 -8.90570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34282e+04 -1.48201e+04 -1.22456e+05 3.07131e+04 -9.17429e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 1.07209e+02 2.09233e-04 DD step 97519999 load imb.: force 22.2% Step Time Lambda 97520000 1950400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05942e+03 1.18644e+04 1.55145e+01 5.82964e+01 -8.95834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42573e+04 -1.51005e+04 -1.23944e+05 3.06871e+04 -9.32565e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 4.33980e+01 2.01072e-04 DD step 97524999 load imb.: force 22.8% Step Time Lambda 97525000 1950500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93763e+03 1.19105e+04 1.88892e+01 5.31355e+01 -8.94843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34705e+04 -1.49583e+04 -1.22993e+05 3.07775e+04 -9.22154e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 2.76516e+01 2.04193e-04 DD step 97529999 load imb.: force 23.9% Step Time Lambda 97530000 1950600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11139e+03 1.18612e+04 2.02196e+01 6.15657e+01 -8.96150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41043e+04 -1.50686e+04 -1.23733e+05 3.00217e+04 -9.37118e+04 Temperature Pressure (bar) Constr. rmsd 2.94036e+02 -2.11498e+01 1.90184e-04 DD step 97534999 load imb.: force 23.7% Step Time Lambda 97535000 1950700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31880e+03 1.20467e+04 1.85006e+01 4.46647e+01 -8.95108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44121e+04 -1.51464e+04 -1.23641e+05 3.08656e+04 -9.27750e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 -3.21558e+01 2.02188e-04 DD step 97539999 load imb.: force 21.0% Step Time Lambda 97540000 1950800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11049e+03 1.19639e+04 1.60415e+01 5.71347e+01 -8.96908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35786e+04 -1.49757e+04 -1.23098e+05 3.05298e+04 -9.25678e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -1.90978e+01 1.95491e-04 DD step 97544999 load imb.: force 23.5% Step Time Lambda 97545000 1950900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12626e+03 1.18991e+04 2.13958e+01 6.54317e+01 -8.94198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36877e+04 -1.51544e+04 -1.23150e+05 3.01140e+04 -9.30358e+04 Temperature Pressure (bar) Constr. rmsd 2.94939e+02 -6.71837e+00 2.05520e-04 DD step 97549999 load imb.: force 20.4% Step Time Lambda 97550000 1951000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05805e+03 1.20460e+04 1.52276e+01 8.12725e+01 -8.94281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35065e+04 -1.50022e+04 -1.22736e+05 3.08380e+04 -9.18983e+04 Temperature Pressure (bar) Constr. rmsd 3.02031e+02 -5.67397e+01 1.98987e-04 DD step 97554999 load imb.: force 20.5% Step Time Lambda 97555000 1951100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08106e+03 1.19939e+04 2.36855e+01 5.22740e+01 -8.94390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44291e+04 -1.50371e+04 -1.23754e+05 3.10625e+04 -9.26919e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 -9.89305e-01 2.00990e-04 DD step 97559999 load imb.: force 21.9% Step Time Lambda 97560000 1951200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92869e+03 1.18882e+04 1.88336e+01 5.89113e+01 -8.92724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38300e+04 -1.50098e+04 -1.23218e+05 3.06091e+04 -9.26085e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 -1.54708e+01 1.96150e-04 DD step 97564999 load imb.: force 22.4% Step Time Lambda 97565000 1951300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89564e+03 1.19476e+04 2.51703e+01 4.86839e+01 -8.92160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39927e+04 -1.49923e+04 -1.23284e+05 3.05949e+04 -9.26890e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 6.49294e+00 1.91630e-04 DD step 97569999 load imb.: force 23.1% Step Time Lambda 97570000 1951400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97068e+03 1.16044e+04 1.62858e+01 7.06000e+01 -8.94660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29384e+04 -1.48226e+04 -1.22565e+05 3.04442e+04 -9.21208e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 -1.51525e+01 1.92568e-04 DD step 97574999 load imb.: force 24.7% Step Time Lambda 97575000 1951500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12350e+03 1.17233e+04 3.53944e+01 5.81501e+01 -8.88829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32182e+04 -1.50837e+04 -1.22245e+05 3.09963e+04 -9.12482e+04 Temperature Pressure (bar) Constr. rmsd 3.03581e+02 2.56153e+00 2.05140e-04 DD step 97579999 load imb.: force 23.0% Step Time Lambda 97580000 1951600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97740e+03 1.18719e+04 4.32877e+01 7.65986e+01 -8.90301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39345e+04 -1.49711e+04 -1.22967e+05 3.02620e+04 -9.27045e+04 Temperature Pressure (bar) Constr. rmsd 2.96389e+02 -2.64083e+01 1.81970e-04 DD step 97584999 load imb.: force 20.8% Step Time Lambda 97585000 1951700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18481e+03 1.19463e+04 1.54982e+01 7.18376e+01 -8.93116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40152e+04 -1.51342e+04 -1.23243e+05 3.03853e+04 -9.28573e+04 Temperature Pressure (bar) Constr. rmsd 2.97597e+02 6.56358e+01 1.96069e-04 DD step 97589999 load imb.: force 23.0% Step Time Lambda 97590000 1951800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02080e+03 1.19469e+04 2.62680e+01 7.28939e+01 -8.91515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39962e+04 -1.50087e+04 -1.23090e+05 3.06940e+04 -9.23955e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 3.78592e-01 2.00562e-04 DD step 97594999 load imb.: force 19.5% Step Time Lambda 97595000 1951900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14360e+03 1.19746e+04 3.26627e+01 5.23627e+01 -8.96446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.51103e+04 -1.23918e+05 3.06311e+04 -9.32866e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 -1.72569e+01 2.02484e-04 DD step 97599999 load imb.: force 22.6% Step Time Lambda 97600000 1952000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98751e+03 1.18083e+04 1.85116e+01 6.30371e+01 -8.87137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40014e+04 -1.49224e+04 -1.22760e+05 3.05995e+04 -9.21605e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 9.13627e+01 1.82674e-04 DD step 97604999 load imb.: force 21.0% Step Time Lambda 97605000 1952100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13150e+03 1.18851e+04 1.53794e+01 6.74065e+01 -8.94215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37147e+04 -1.50031e+04 -1.23040e+05 3.16305e+04 -9.14095e+04 Temperature Pressure (bar) Constr. rmsd 3.09792e+02 -2.65278e+01 2.08800e-04 DD step 97609999 load imb.: force 19.4% Step Time Lambda 97610000 1952200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99805e+03 1.16665e+04 2.15354e+01 4.67581e+01 -8.93181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40722e+04 -1.49945e+04 -1.23652e+05 3.04142e+04 -9.32378e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 5.57675e+01 1.94385e-04 DD step 97614999 load imb.: force 22.5% Step Time Lambda 97615000 1952300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97817e+03 1.18323e+04 1.97705e+01 4.41622e+01 -8.97805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38669e+04 -1.48373e+04 -1.23610e+05 3.08150e+04 -9.27953e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 1.72371e+01 1.77569e-04 DD step 97619999 load imb.: force 22.2% Step Time Lambda 97620000 1952400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94788e+03 1.19756e+04 1.64909e+01 5.67198e+01 -8.89839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40228e+04 -1.49888e+04 -1.22999e+05 3.04098e+04 -9.25890e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 8.66819e+00 1.94855e-04 DD step 97624999 load imb.: force 21.0% Step Time Lambda 97625000 1952500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03662e+03 1.20558e+04 1.33029e+01 8.60314e+01 -8.88394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43650e+04 -1.50198e+04 -1.23032e+05 3.05847e+04 -9.24478e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 4.87636e+01 2.08292e-04 DD step 97629999 load imb.: force 23.6% Step Time Lambda 97630000 1952600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18816e+03 1.18630e+04 2.36485e+01 6.21395e+01 -8.91321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36962e+04 -1.50864e+04 -1.22778e+05 3.09239e+04 -9.18538e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 3.28982e+01 2.08700e-04 DD step 97634999 load imb.: force 24.3% Step Time Lambda 97635000 1952700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96293e+03 1.19505e+04 1.28399e+01 5.78884e+01 -8.90908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44825e+04 -1.50769e+04 -1.23666e+05 3.04832e+04 -9.31828e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 -3.50531e+01 1.85904e-04 DD step 97639999 load imb.: force 20.5% Step Time Lambda 97640000 1952800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06101e+03 1.19205e+04 1.06967e+01 5.88404e+01 -8.98328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38217e+04 -1.50082e+04 -1.23612e+05 3.03517e+04 -9.32599e+04 Temperature Pressure (bar) Constr. rmsd 2.97268e+02 -7.74600e+01 1.94600e-04 DD step 97644999 load imb.: force 23.8% Step Time Lambda 97645000 1952900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07925e+03 1.19008e+04 1.12196e+01 6.43695e+01 -8.92731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39748e+04 -1.49662e+04 -1.23158e+05 3.05099e+04 -9.26486e+04 Temperature Pressure (bar) Constr. rmsd 2.98817e+02 1.25673e+01 1.88796e-04 DD step 97649999 load imb.: force 22.0% Step Time Lambda 97650000 1953000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91455e+03 1.17491e+04 1.38221e+01 7.34876e+01 -8.89378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38351e+04 -1.47881e+04 -1.22810e+05 2.99395e+04 -9.28705e+04 Temperature Pressure (bar) Constr. rmsd 2.93231e+02 7.04309e+01 1.80836e-04 DD step 97654999 load imb.: force 26.4% Step Time Lambda 97655000 1953100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99426e+03 1.17939e+04 7.44017e+00 6.94487e+01 -8.92583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42630e+04 -1.49606e+04 -1.23617e+05 3.05988e+04 -9.30182e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 5.54660e+01 1.87903e-04 DD step 97659999 load imb.: force 20.8% Step Time Lambda 97660000 1953200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88715e+03 1.20041e+04 2.44876e+01 5.79643e+01 -8.87415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42836e+04 -1.50100e+04 -1.23061e+05 3.07529e+04 -9.23086e+04 Temperature Pressure (bar) Constr. rmsd 3.01197e+02 -2.68737e+00 1.98017e-04 DD step 97664999 load imb.: force 22.1% Step Time Lambda 97665000 1953300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97605e+03 1.18320e+04 2.30399e+01 5.38335e+01 -8.92083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.50190e+04 -1.23224e+05 3.05618e+04 -9.26627e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 3.23445e+01 1.91885e-04 DD step 97669999 load imb.: force 20.3% Step Time Lambda 97670000 1953400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00232e+03 1.18700e+04 2.11655e+01 6.51773e+01 -8.95129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34888e+04 -1.50223e+04 -1.23065e+05 3.02761e+04 -9.27892e+04 Temperature Pressure (bar) Constr. rmsd 2.96527e+02 -1.41559e+01 1.98751e-04 DD step 97674999 load imb.: force 20.3% Step Time Lambda 97675000 1953500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07193e+03 1.18916e+04 2.77088e+01 6.73287e+01 -8.90085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.51113e+04 -1.23655e+05 3.06079e+04 -9.30466e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 -2.76638e+01 1.90712e-04 DD step 97679999 load imb.: force 24.6% Step Time Lambda 97680000 1953600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94605e+03 1.20127e+04 1.42096e+01 7.19304e+01 -8.90275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44230e+04 -1.51349e+04 -1.23540e+05 3.04551e+04 -9.30853e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 -2.38967e+01 2.00094e-04 DD step 97684999 load imb.: force 24.2% Step Time Lambda 97685000 1953700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07783e+03 1.20105e+04 2.60075e+01 5.43240e+01 -8.95528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34468e+04 -1.50980e+04 -1.22929e+05 3.07343e+04 -9.21946e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 -3.66711e+01 1.95690e-04 DD step 97689999 load imb.: force 19.4% Step Time Lambda 97690000 1953800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95049e+03 1.19320e+04 2.20422e+01 6.84012e+01 -8.95592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40079e+04 -1.49451e+04 -1.23539e+05 3.03002e+04 -9.32391e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 5.19818e+01 1.97771e-04 DD step 97694999 load imb.: force 21.4% Step Time Lambda 97695000 1953900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95012e+03 1.17584e+04 1.19841e+01 5.84873e+01 -8.94446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41277e+04 -1.48613e+04 -1.23655e+05 3.07831e+04 -9.28714e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 3.32700e+01 1.83759e-04 DD step 97699999 load imb.: force 22.1% Step Time Lambda 97700000 1954000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11096e+03 1.19767e+04 2.98720e+01 5.46483e+01 -8.93672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42661e+04 -1.50717e+04 -1.23533e+05 3.01473e+04 -9.33856e+04 Temperature Pressure (bar) Constr. rmsd 2.95265e+02 -2.50535e+01 1.80926e-04 DD step 97704999 load imb.: force 20.6% Step Time Lambda 97705000 1954100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09168e+03 1.20582e+04 1.64514e+01 6.41953e+01 -8.97985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37474e+04 -1.49714e+04 -1.23287e+05 3.06656e+04 -9.26212e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 -2.26598e+00 2.01122e-04 DD step 97709999 load imb.: force 22.6% Step Time Lambda 97710000 1954200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95382e+03 1.19854e+04 2.26235e+01 7.11414e+01 -8.90502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35421e+04 -1.50656e+04 -1.22625e+05 3.09699e+04 -9.16550e+04 Temperature Pressure (bar) Constr. rmsd 3.03323e+02 -1.10667e+02 1.99706e-04 DD step 97714999 load imb.: force 21.4% Step Time Lambda 97715000 1954300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12506e+03 1.20703e+04 3.10710e+01 6.05953e+01 -8.89757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40441e+04 -1.52147e+04 -1.22947e+05 3.03835e+04 -9.25640e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 3.76035e+01 1.96580e-04 DD step 97719999 load imb.: force 19.6% Step Time Lambda 97720000 1954400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05843e+03 1.17687e+04 2.12465e+01 4.48885e+01 -8.90296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40519e+04 -1.50862e+04 -1.23274e+05 3.03952e+04 -9.28792e+04 Temperature Pressure (bar) Constr. rmsd 2.97694e+02 4.73726e+01 2.02397e-04 DD step 97724999 load imb.: force 21.2% Step Time Lambda 97725000 1954500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00938e+03 1.18630e+04 7.22451e+00 7.12534e+01 -8.92296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35581e+04 -1.48631e+04 -1.22700e+05 3.03607e+04 -9.23393e+04 Temperature Pressure (bar) Constr. rmsd 2.97356e+02 8.55686e+01 1.94429e-04 DD step 97729999 load imb.: force 21.6% Step Time Lambda 97730000 1954600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05735e+03 1.17875e+04 1.83288e+01 5.96872e+01 -8.96250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39733e+04 -1.51135e+04 -1.23789e+05 3.09337e+04 -9.28552e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 2.68281e+01 2.03735e-04 DD step 97734999 load imb.: force 20.5% Step Time Lambda 97735000 1954700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93529e+03 1.19578e+04 1.82370e+01 5.55786e+01 -8.94413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.49623e+04 -1.23435e+05 3.06118e+04 -9.28236e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -6.88566e+01 2.00379e-04 DD step 97739999 load imb.: force 23.0% Step Time Lambda 97740000 1954800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16939e+03 1.19081e+04 1.83504e+01 6.97435e+01 -8.93791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40178e+04 -1.49335e+04 -1.23165e+05 3.07867e+04 -9.23780e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 -8.48107e+01 1.94440e-04 DD step 97744999 load imb.: force 24.3% Step Time Lambda 97745000 1954900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80627e+03 1.22096e+04 2.25241e+01 4.90491e+01 -8.95441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43214e+04 -1.49689e+04 -1.23747e+05 3.05971e+04 -9.31499e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 5.29774e+01 1.85940e-04 DD step 97749999 load imb.: force 23.3% Step Time Lambda 97750000 1955000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23156e+03 1.19292e+04 2.10439e+01 6.09786e+01 -8.91716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45346e+04 -1.51232e+04 -1.23587e+05 3.06434e+04 -9.29433e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 7.84275e+01 2.02394e-04 DD step 97754999 load imb.: force 20.1% Step Time Lambda 97755000 1955100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97773e+03 1.19056e+04 2.00989e+01 5.45363e+01 -8.86855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41804e+04 -1.48812e+04 -1.22789e+05 3.06213e+04 -9.21678e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 9.30937e+00 2.07388e-04 DD step 97759999 load imb.: force 24.1% Step Time Lambda 97760000 1955200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03023e+03 1.19046e+04 2.15387e+01 7.43289e+01 -8.85574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42679e+04 -1.51604e+04 -1.22955e+05 3.01872e+04 -9.27678e+04 Temperature Pressure (bar) Constr. rmsd 2.95657e+02 -6.73026e+01 1.93116e-04 DD step 97764999 load imb.: force 19.2% Step Time Lambda 97765000 1955300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04004e+03 1.16779e+04 1.86913e+01 4.85066e+01 -8.96330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35123e+04 -1.50044e+04 -1.23365e+05 3.13460e+04 -9.20186e+04 Temperature Pressure (bar) Constr. rmsd 3.07006e+02 -3.39470e+01 2.03610e-04 DD step 97769999 load imb.: force 19.5% Step Time Lambda 97770000 1955400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11833e+03 1.18881e+04 9.00250e+00 6.35092e+01 -8.91796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41552e+04 -1.50413e+04 -1.23297e+05 3.07062e+04 -9.25910e+04 Temperature Pressure (bar) Constr. rmsd 3.00740e+02 5.55856e+01 1.95289e-04 DD step 97774999 load imb.: force 22.5% Step Time Lambda 97775000 1955500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19872e+03 1.17828e+04 1.99722e+01 5.90793e+01 -8.92310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41950e+04 -1.51592e+04 -1.23525e+05 3.08139e+04 -9.27107e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -1.74042e+01 1.97650e-04 DD step 97779999 load imb.: force 24.0% Step Time Lambda 97780000 1955600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.18189e+04 1.39719e+01 7.82500e+01 -8.96717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43029e+04 -1.51065e+04 -1.24134e+05 3.01719e+04 -9.39625e+04 Temperature Pressure (bar) Constr. rmsd 2.95507e+02 3.14772e+01 1.98499e-04 DD step 97784999 load imb.: force 21.1% Step Time Lambda 97785000 1955700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96528e+03 1.18940e+04 2.47093e+01 8.22750e+01 -8.91905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40929e+04 -1.49816e+04 -1.23299e+05 3.09987e+04 -9.23000e+04 Temperature Pressure (bar) Constr. rmsd 3.03605e+02 6.23642e+01 2.06260e-04 DD step 97789999 load imb.: force 22.0% Step Time Lambda 97790000 1955800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93161e+03 1.21888e+04 1.71487e+01 5.38106e+01 -8.97150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43310e+04 -1.51709e+04 -1.24026e+05 3.02667e+04 -9.37589e+04 Temperature Pressure (bar) Constr. rmsd 2.96435e+02 -2.75098e+01 1.91478e-04 DD step 97794999 load imb.: force 19.8% Step Time Lambda 97795000 1955900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18411e+03 1.19652e+04 1.82447e+01 7.08525e+01 -8.96425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43852e+04 -1.51751e+04 -1.23964e+05 3.07638e+04 -9.32005e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 -1.14437e+01 2.01185e-04 DD step 97799999 load imb.: force 23.1% Step Time Lambda 97800000 1956000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18380e+03 1.18919e+04 1.32117e+01 7.25574e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39158e+04 -1.50603e+04 -1.23208e+05 3.05453e+04 -9.26628e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 5.49158e+01 1.82154e-04 Writing checkpoint, step 97804955 at Fri Apr 3 21:10:48 2015 DD step 97804999 load imb.: force 23.4% Step Time Lambda 97805000 1956100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04764e+03 1.19598e+04 8.31021e+00 8.54250e+01 -8.89348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44791e+04 -1.50452e+04 -1.23358e+05 3.07349e+04 -9.26230e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 -8.20769e+01 1.88918e-04 DD step 97809999 load imb.: force 22.4% Step Time Lambda 97810000 1956200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10561e+03 1.19431e+04 1.43085e+01 5.42849e+01 -8.92594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38649e+04 -1.51350e+04 -1.23142e+05 3.05075e+04 -9.26345e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 6.12443e+00 1.97231e-04 DD step 97814999 load imb.: force 21.6% Step Time Lambda 97815000 1956300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12658e+03 1.20214e+04 2.23393e+01 7.14278e+01 -8.90869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38548e+04 -1.50213e+04 -1.22721e+05 3.05331e+04 -9.21881e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 1.00018e+01 1.97354e-04 DD step 97819999 load imb.: force 21.6% Step Time Lambda 97820000 1956400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05445e+03 1.18648e+04 2.04726e+01 6.39475e+01 -8.93109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45747e+04 -1.51281e+04 -1.24010e+05 3.06790e+04 -9.33310e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 -1.17338e+01 1.82878e-04 DD step 97824999 load imb.: force 22.4% Step Time Lambda 97825000 1956500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11586e+03 1.19722e+04 1.23924e+01 4.66422e+01 -8.92066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37708e+04 -1.51705e+04 -1.23001e+05 3.06067e+04 -9.23941e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 8.73274e+00 1.99940e-04 DD step 97829999 load imb.: force 23.0% Step Time Lambda 97830000 1956600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88989e+03 1.18686e+04 1.68310e+01 4.73753e+01 -8.91758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.49061e+04 -1.23327e+05 3.07842e+04 -9.25431e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 1.97674e+00 2.04764e-04 DD step 97834999 load imb.: force 20.2% Step Time Lambda 97835000 1956700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20872e+03 1.17600e+04 2.07848e+01 4.46495e+01 -8.92891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37526e+04 -1.50934e+04 -1.23101e+05 3.06639e+04 -9.24370e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -4.88542e+01 1.92692e-04 DD step 97839999 load imb.: force 22.4% Step Time Lambda 97840000 1956800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98186e+03 1.17620e+04 2.99344e+01 6.82193e+01 -8.94725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38077e+04 -1.50278e+04 -1.23466e+05 3.08848e+04 -9.25811e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 5.76796e+01 1.93157e-04 DD step 97844999 load imb.: force 21.1% Step Time Lambda 97845000 1956900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17262e+03 1.18917e+04 1.19530e+01 3.83599e+01 -8.95420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42592e+04 -1.50862e+04 -1.23773e+05 3.03672e+04 -9.34056e+04 Temperature Pressure (bar) Constr. rmsd 2.97420e+02 -2.11236e+01 2.04083e-04 DD step 97849999 load imb.: force 20.5% Step Time Lambda 97850000 1957000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86242e+03 1.20618e+04 9.68588e+00 6.40082e+01 -8.94474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42022e+04 -1.51067e+04 -1.23758e+05 3.07131e+04 -9.30454e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 -8.53056e+01 1.85206e-04 DD step 97854999 load imb.: force 22.3% Step Time Lambda 97855000 1957100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12590e+03 1.19299e+04 1.40632e+01 7.25981e+01 -8.90442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42809e+04 -1.50583e+04 -1.23241e+05 3.08003e+04 -9.24406e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 6.16379e+01 2.03961e-04 DD step 97859999 load imb.: force 20.5% Step Time Lambda 97860000 1957200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19113e+03 1.19879e+04 2.59975e+01 7.97783e+01 -8.95173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43974e+04 -1.52580e+04 -1.23888e+05 3.05835e+04 -9.33043e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 1.05612e+02 1.96463e-04 DD step 97864999 load imb.: force 23.4% Step Time Lambda 97865000 1957300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15325e+03 1.17655e+04 7.85520e+00 6.87339e+01 -8.94132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38747e+04 -1.49986e+04 -1.23291e+05 3.04589e+04 -9.28323e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 1.39872e+01 1.88040e-04 DD step 97869999 load imb.: force 23.7% Step Time Lambda 97870000 1957400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96585e+03 1.20050e+04 1.55153e+01 6.53764e+01 -8.93259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42523e+04 -1.49751e+04 -1.23502e+05 3.05477e+04 -9.29539e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 -3.19269e+00 2.00214e-04 DD step 97874999 load imb.: force 20.5% Step Time Lambda 97875000 1957500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18790e+03 1.20390e+04 2.07828e+01 5.86602e+01 -8.91309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37957e+04 -1.50592e+04 -1.22680e+05 3.03714e+04 -9.23081e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 -1.78452e+01 1.94535e-04 DD step 97879999 load imb.: force 23.0% Step Time Lambda 97880000 1957600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91593e+03 1.18023e+04 1.88893e+01 6.09474e+01 -8.96985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36476e+04 -1.47799e+04 -1.23328e+05 3.05116e+04 -9.28163e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 3.52292e+01 1.89923e-04 DD step 97884999 load imb.: force 22.5% Step Time Lambda 97885000 1957700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03507e+03 1.19883e+04 1.95160e+01 4.95536e+01 -8.90860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35238e+04 -1.50159e+04 -1.22533e+05 3.05593e+04 -9.19740e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 -6.60405e+01 2.11447e-04 DD step 97889999 load imb.: force 21.8% Step Time Lambda 97890000 1957800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22266e+03 1.20493e+04 2.22359e+01 9.21044e+01 -8.90316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38579e+04 -1.51103e+04 -1.22613e+05 3.04117e+04 -9.22017e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 -2.92149e+01 1.91786e-04 DD step 97894999 load imb.: force 25.6% Step Time Lambda 97895000 1957900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01885e+03 1.20818e+04 9.39385e+00 5.73535e+01 -8.97041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40286e+04 -1.53125e+04 -1.23878e+05 3.06649e+04 -9.32129e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 -3.46373e+01 2.06845e-04 DD step 97899999 load imb.: force 24.4% Step Time Lambda 97900000 1958000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00384e+03 1.19150e+04 3.05008e+01 6.82851e+01 -8.96173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38917e+04 -1.50176e+04 -1.23509e+05 2.99826e+04 -9.35264e+04 Temperature Pressure (bar) Constr. rmsd 2.93652e+02 -4.15943e+01 1.89297e-04 DD step 97904999 load imb.: force 21.5% Step Time Lambda 97905000 1958100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86982e+03 1.20680e+04 1.51059e+01 5.43869e+01 -8.87220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39600e+04 -1.50458e+04 -1.22721e+05 3.04236e+04 -9.22970e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 -5.38923e+01 2.00257e-04 DD step 97909999 load imb.: force 22.5% Step Time Lambda 97910000 1958200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94627e+03 1.17109e+04 1.46612e+01 4.36023e+01 -8.93372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40844e+04 -1.50814e+04 -1.23788e+05 3.06209e+04 -9.31668e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -1.79641e+01 1.98556e-04 DD step 97914999 load imb.: force 22.8% Step Time Lambda 97915000 1958300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08621e+03 1.16942e+04 1.47609e+01 5.75280e+01 -8.97418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34217e+04 -1.49946e+04 -1.23305e+05 3.06151e+04 -9.26904e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 -1.26192e+01 1.97218e-04 DD step 97919999 load imb.: force 22.1% Step Time Lambda 97920000 1958400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01200e+03 1.17987e+04 1.78347e+01 6.78806e+01 -8.91082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43054e+04 -1.50756e+04 -1.23593e+05 3.08942e+04 -9.26987e+04 Temperature Pressure (bar) Constr. rmsd 3.02581e+02 -5.11375e+01 1.97846e-04 DD step 97924999 load imb.: force 19.3% Step Time Lambda 97925000 1958500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09298e+03 1.19515e+04 1.71401e+01 5.45300e+01 -8.95867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46454e+04 -1.51740e+04 -1.24290e+05 3.03806e+04 -9.39094e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 8.18325e+01 1.90098e-04 DD step 97929999 load imb.: force 20.5% Step Time Lambda 97930000 1958600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11665e+03 1.19010e+04 1.45442e+01 7.94370e+01 -8.98510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38328e+04 -1.48904e+04 -1.23463e+05 3.00306e+04 -9.34321e+04 Temperature Pressure (bar) Constr. rmsd 2.94123e+02 9.60882e+01 1.84706e-04 DD step 97934999 load imb.: force 20.7% Step Time Lambda 97935000 1958700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18078e+03 1.18426e+04 9.65411e+00 4.97376e+01 -8.94111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40319e+04 -1.51442e+04 -1.23504e+05 3.07772e+04 -9.27272e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 -1.02680e+02 1.92702e-04 DD step 97939999 load imb.: force 21.7% Step Time Lambda 97940000 1958800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13203e+03 1.18902e+04 2.48093e+01 7.45498e+01 -8.95074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45318e+04 -1.52194e+04 -1.24137e+05 3.07507e+04 -9.33863e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 -2.77580e+01 1.92219e-04 DD step 97944999 load imb.: force 23.3% Step Time Lambda 97945000 1958900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17303e+03 1.21122e+04 1.25753e+01 5.62803e+01 -8.99678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39303e+04 -1.50673e+04 -1.23611e+05 3.03599e+04 -9.32514e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 1.06605e+02 2.05936e-04 DD step 97949999 load imb.: force 25.4% Step Time Lambda 97950000 1959000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22799e+03 1.17173e+04 1.41233e+01 5.78293e+01 -8.91474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40810e+04 -1.50204e+04 -1.23232e+05 3.02039e+04 -9.30276e+04 Temperature Pressure (bar) Constr. rmsd 2.95820e+02 -3.04685e+00 2.08194e-04 DD step 97954999 load imb.: force 23.0% Step Time Lambda 97955000 1959100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94663e+03 1.19324e+04 2.98423e+01 6.79951e+01 -8.93867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36566e+04 -1.49025e+04 -1.22969e+05 3.10486e+04 -9.19203e+04 Temperature Pressure (bar) Constr. rmsd 3.04093e+02 1.23903e+01 2.00642e-04 DD step 97959999 load imb.: force 21.0% Step Time Lambda 97960000 1959200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89148e+03 1.17900e+04 1.61388e+01 4.53987e+01 -8.91981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35697e+04 -1.48189e+04 -1.22844e+05 3.05831e+04 -9.22606e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 4.40581e+01 1.96497e-04 DD step 97964999 load imb.: force 23.3% Step Time Lambda 97965000 1959300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76968e+03 1.18459e+04 1.56290e+01 5.18097e+01 -8.86815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36102e+04 -1.48853e+04 -1.22494e+05 3.07166e+04 -9.17774e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 6.74084e+01 2.08231e-04 DD step 97969999 load imb.: force 20.2% Step Time Lambda 97970000 1959400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00108e+03 1.19194e+04 2.17513e+01 4.19811e+01 -8.98131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35165e+04 -1.49381e+04 -1.23283e+05 3.05416e+04 -9.27419e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 -4.24707e+01 2.03725e-04 DD step 97974999 load imb.: force 20.2% Step Time Lambda 97975000 1959500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09972e+03 1.19038e+04 2.53061e+01 7.76951e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.50669e+04 -1.23106e+05 3.09870e+04 -9.21192e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 -9.41164e+00 1.85276e-04 DD step 97979999 load imb.: force 22.9% Step Time Lambda 97980000 1959600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05215e+03 1.18875e+04 2.00215e+01 6.32606e+01 -8.93908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42896e+04 -1.51410e+04 -1.23798e+05 3.05462e+04 -9.32523e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 3.17952e+01 1.87765e-04 DD step 97984999 load imb.: force 20.9% Step Time Lambda 97985000 1959700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04641e+03 1.17283e+04 9.95732e+00 6.54185e+01 -8.91650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37920e+04 -1.47659e+04 -1.22873e+05 3.05327e+04 -9.23401e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 -3.18423e+01 1.79450e-04 DD step 97989999 load imb.: force 23.7% Step Time Lambda 97990000 1959800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14038e+03 1.20419e+04 1.16434e+01 5.34302e+01 -8.92994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48050e+04 -1.51495e+04 -1.24007e+05 3.04118e+04 -9.35949e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 8.48133e+01 2.12333e-04 DD step 97994999 load imb.: force 20.1% Step Time Lambda 97995000 1959900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89087e+03 1.19459e+04 1.07684e+01 5.11803e+01 -8.88700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43460e+04 -1.49063e+04 -1.23223e+05 3.06029e+04 -9.26206e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 3.55269e+01 1.94969e-04 DD step 97999999 load imb.: force 21.5% Step Time Lambda 98000000 1960000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02135e+03 1.18352e+04 1.04625e+01 6.80543e+01 -8.94493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40493e+04 -1.49251e+04 -1.23489e+05 3.02558e+04 -9.32328e+04 Temperature Pressure (bar) Constr. rmsd 2.96329e+02 4.05813e+01 1.94950e-04 DD step 98004999 load imb.: force 22.5% Step Time Lambda 98005000 1960100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95383e+03 1.19373e+04 1.81118e+01 4.38101e+01 -8.93973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37202e+04 -1.50347e+04 -1.23199e+05 3.01989e+04 -9.30002e+04 Temperature Pressure (bar) Constr. rmsd 2.95772e+02 2.73871e+00 1.91624e-04 DD step 98009999 load imb.: force 20.2% Step Time Lambda 98010000 1960200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22943e+03 1.19125e+04 1.83276e+01 6.56532e+01 -8.94823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41373e+04 -1.50079e+04 -1.23402e+05 3.08919e+04 -9.25097e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 6.20138e+01 1.92741e-04 DD step 98014999 load imb.: force 23.1% Step Time Lambda 98015000 1960300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04511e+03 1.20072e+04 2.29856e+01 5.19422e+01 -8.92183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44049e+04 -1.50581e+04 -1.23554e+05 3.06448e+04 -9.29093e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 4.52704e+00 1.86626e-04 DD step 98019999 load imb.: force 24.2% Step Time Lambda 98020000 1960400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09618e+03 1.18127e+04 1.15786e+01 5.73178e+01 -8.93135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37223e+04 -1.49986e+04 -1.23057e+05 3.02565e+04 -9.28002e+04 Temperature Pressure (bar) Constr. rmsd 2.96335e+02 -3.37799e+01 1.94575e-04 DD step 98024999 load imb.: force 24.7% Step Time Lambda 98025000 1960500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10917e+03 1.16994e+04 2.93904e+01 5.98880e+01 -8.90167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42724e+04 -1.49335e+04 -1.23325e+05 3.03731e+04 -9.29516e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 -2.49069e+01 2.04594e-04 DD step 98029999 load imb.: force 22.1% Step Time Lambda 98030000 1960600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02220e+03 1.18915e+04 2.23753e+01 5.72039e+01 -8.93994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38834e+04 -1.50471e+04 -1.23337e+05 3.06212e+04 -9.27155e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 -4.64746e+01 1.88602e-04 DD step 98034999 load imb.: force 21.5% Step Time Lambda 98035000 1960700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99126e+03 1.17967e+04 1.28085e+01 6.28566e+01 -8.92507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39558e+04 -1.48956e+04 -1.23239e+05 3.04550e+04 -9.27835e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 1.80813e+01 2.02066e-04 DD step 98039999 load imb.: force 20.3% Step Time Lambda 98040000 1960800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00937e+03 1.20294e+04 1.92204e+01 6.93221e+01 -8.89890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43748e+04 -1.50402e+04 -1.23277e+05 3.04079e+04 -9.28688e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 1.87623e+01 1.90956e-04 DD step 98044999 load imb.: force 22.9% Step Time Lambda 98045000 1960900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96377e+03 1.19069e+04 1.46541e+01 7.91374e+01 -8.93720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40546e+04 -1.50440e+04 -1.23506e+05 3.06536e+04 -9.28525e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 3.11918e+00 2.06963e-04 DD step 98049999 load imb.: force 27.3% Step Time Lambda 98050000 1961000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87564e+03 1.19146e+04 3.01543e+01 5.99317e+01 -8.84466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36686e+04 -1.50229e+04 -1.22258e+05 3.07033e+04 -9.15544e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 3.55568e+01 1.94587e-04 DD step 98054999 load imb.: force 22.9% Step Time Lambda 98055000 1961100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08710e+03 1.18943e+04 1.05741e+01 5.27001e+01 -8.95193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40268e+04 -1.50362e+04 -1.23538e+05 3.09004e+04 -9.26372e+04 Temperature Pressure (bar) Constr. rmsd 3.02642e+02 8.93656e+01 1.99146e-04 DD step 98059999 load imb.: force 20.1% Step Time Lambda 98060000 1961200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13177e+03 1.17810e+04 2.53287e+01 5.34081e+01 -8.90276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39239e+04 -1.50039e+04 -1.22964e+05 3.08320e+04 -9.21318e+04 Temperature Pressure (bar) Constr. rmsd 3.01972e+02 -3.38218e+00 1.90021e-04 DD step 98064999 load imb.: force 20.8% Step Time Lambda 98065000 1961300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27974e+03 1.21601e+04 1.15359e+01 3.13808e+01 -8.90131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43457e+04 -1.52085e+04 -1.23085e+05 3.07562e+04 -9.23283e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 5.95954e+00 2.02870e-04 DD step 98069999 load imb.: force 21.9% Step Time Lambda 98070000 1961400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08444e+03 1.19357e+04 1.49234e+01 6.39917e+01 -8.92891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38492e+04 -1.51793e+04 -1.23219e+05 3.06926e+04 -9.25261e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 -3.80528e+01 1.98114e-04 DD step 98074999 load imb.: force 24.4% Step Time Lambda 98075000 1961500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08319e+03 1.19347e+04 1.42913e+01 4.94908e+01 -8.96131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39342e+04 -1.50197e+04 -1.23485e+05 3.03992e+04 -9.30861e+04 Temperature Pressure (bar) Constr. rmsd 2.97733e+02 -7.52722e+01 1.94618e-04 DD step 98079999 load imb.: force 23.2% Step Time Lambda 98080000 1961600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08055e+03 1.20458e+04 1.69476e+01 6.39280e+01 -8.92347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.51484e+04 -1.23723e+05 3.01145e+04 -9.36083e+04 Temperature Pressure (bar) Constr. rmsd 2.94945e+02 -3.55915e+01 1.89093e-04 DD step 98084999 load imb.: force 21.1% Step Time Lambda 98085000 1961700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05421e+03 1.18417e+04 1.82324e+01 5.47374e+01 -8.89170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46730e+04 -1.49791e+04 -1.23600e+05 3.04687e+04 -9.31315e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 9.29397e+01 1.92352e-04 DD step 98089999 load imb.: force 21.2% Step Time Lambda 98090000 1961800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02706e+03 1.19947e+04 1.18907e+01 7.02477e+01 -8.97304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41156e+04 -1.50074e+04 -1.23750e+05 3.09803e+04 -9.27692e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 -7.76870e+01 1.90765e-04 DD step 98094999 load imb.: force 23.2% Step Time Lambda 98095000 1961900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06588e+03 1.20219e+04 2.01651e+01 6.02817e+01 -8.95832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.50264e+04 -1.23633e+05 3.08841e+04 -9.27488e+04 Temperature Pressure (bar) Constr. rmsd 3.02483e+02 -7.89409e+01 2.00294e-04 DD step 98099999 load imb.: force 21.4% Step Time Lambda 98100000 1962000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02119e+03 1.19229e+04 1.71628e+01 6.63662e+01 -8.96030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42049e+04 -1.49341e+04 -1.23714e+05 3.05836e+04 -9.31307e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 8.21695e+01 1.94903e-04 DD step 98104999 load imb.: force 20.6% Step Time Lambda 98105000 1962100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19633e+03 1.19222e+04 2.30508e+01 5.95806e+01 -8.96154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34523e+04 -1.51263e+04 -1.22993e+05 3.03400e+04 -9.26528e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 -4.58600e+01 1.84890e-04 DD step 98109999 load imb.: force 21.4% Step Time Lambda 98110000 1962200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97260e+03 1.19739e+04 2.44148e+01 3.75501e+01 -8.90528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40815e+04 -1.50214e+04 -1.23147e+05 3.02972e+04 -9.28500e+04 Temperature Pressure (bar) Constr. rmsd 2.96734e+02 -8.68622e+01 1.97782e-04 DD step 98114999 load imb.: force 21.4% Step Time Lambda 98115000 1962300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96169e+03 1.20726e+04 1.68203e+01 4.95110e+01 -8.87939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40537e+04 -1.50777e+04 -1.22825e+05 3.06737e+04 -9.21510e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -4.32411e+01 2.01983e-04 DD step 98119999 load imb.: force 21.0% Step Time Lambda 98120000 1962400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93807e+03 1.20436e+04 2.49858e+01 5.40838e+01 -8.95317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43854e+04 -1.50252e+04 -1.23881e+05 3.07729e+04 -9.31086e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -3.30697e+01 2.09396e-04 DD step 98124999 load imb.: force 22.7% Step Time Lambda 98125000 1962500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95902e+03 1.19257e+04 3.04114e+01 6.27780e+01 -8.93380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37503e+04 -1.50702e+04 -1.23181e+05 3.10688e+04 -9.21117e+04 Temperature Pressure (bar) Constr. rmsd 3.04292e+02 -1.71688e+01 2.02023e-04 DD step 98129999 load imb.: force 24.1% Step Time Lambda 98130000 1962600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07043e+03 1.16899e+04 1.62820e+01 6.28778e+01 -8.88548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41804e+04 -1.49893e+04 -1.23185e+05 3.11898e+04 -9.19952e+04 Temperature Pressure (bar) Constr. rmsd 3.05477e+02 1.05193e+02 2.00742e-04 DD step 98134999 load imb.: force 19.3% Step Time Lambda 98135000 1962700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10690e+03 1.18630e+04 1.01891e+01 7.73644e+01 -8.98448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35226e+04 -1.50897e+04 -1.23400e+05 3.05476e+04 -9.28521e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -4.31429e+01 2.02807e-04 DD step 98139999 load imb.: force 20.9% Step Time Lambda 98140000 1962800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75506e+03 1.19643e+04 9.03761e+00 7.33707e+01 -8.88256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38319e+04 -1.50123e+04 -1.22868e+05 3.09644e+04 -9.19037e+04 Temperature Pressure (bar) Constr. rmsd 3.03268e+02 3.44442e+01 2.14622e-04 DD step 98144999 load imb.: force 22.1% Step Time Lambda 98145000 1962900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08371e+03 1.18976e+04 1.20408e+01 6.38131e+01 -8.88276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45330e+04 -1.49745e+04 -1.23278e+05 3.06935e+04 -9.25844e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 8.12756e+01 2.04884e-04 DD step 98149999 load imb.: force 20.8% Step Time Lambda 98150000 1963000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82215e+03 1.19996e+04 1.60092e+01 6.86095e+01 -8.93133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39361e+04 -1.49676e+04 -1.23311e+05 3.06437e+04 -9.26670e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 4.94809e+01 1.97225e-04 DD step 98154999 load imb.: force 23.7% Step Time Lambda 98155000 1963100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96219e+03 1.19715e+04 1.74468e+01 5.87186e+01 -8.96746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34051e+04 -1.50071e+04 -1.23077e+05 3.06768e+04 -9.24001e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 -2.99373e+01 1.99785e-04 DD step 98159999 load imb.: force 21.0% Step Time Lambda 98160000 1963200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72191e+03 1.20150e+04 2.40041e+01 6.12783e+01 -8.86796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44581e+04 -1.50076e+04 -1.23323e+05 3.10705e+04 -9.22526e+04 Temperature Pressure (bar) Constr. rmsd 3.04308e+02 3.18708e+01 2.04286e-04 DD step 98164999 load imb.: force 23.6% Step Time Lambda 98165000 1963300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99351e+03 1.17992e+04 1.73587e+01 5.67288e+01 -8.90432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35901e+04 -1.49353e+04 -1.22702e+05 3.08376e+04 -9.18641e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 1.00896e+02 1.93769e-04 DD step 98169999 load imb.: force 24.0% Step Time Lambda 98170000 1963400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08881e+03 1.22073e+04 1.45060e+01 5.93691e+01 -8.93143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43750e+04 -1.51726e+04 -1.23492e+05 3.08404e+04 -9.26516e+04 Temperature Pressure (bar) Constr. rmsd 3.02054e+02 1.03310e+01 1.99945e-04 DD step 98174999 load imb.: force 21.6% Step Time Lambda 98175000 1963500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11838e+03 1.17464e+04 1.51409e+01 6.25563e+01 -8.87028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38797e+04 -1.50420e+04 -1.22682e+05 3.07971e+04 -9.18849e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 9.45438e+01 2.00465e-04 DD step 98179999 load imb.: force 20.9% Step Time Lambda 98180000 1963600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99395e+03 1.19005e+04 2.08228e+01 5.63149e+01 -8.88291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.50429e+04 -1.23331e+05 3.00816e+04 -9.32493e+04 Temperature Pressure (bar) Constr. rmsd 2.94623e+02 6.25597e+01 1.89813e-04 DD step 98184999 load imb.: force 19.3% Step Time Lambda 98185000 1963700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13136e+03 1.20253e+04 1.84177e+01 3.71494e+01 -8.92623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39994e+04 -1.50844e+04 -1.23134e+05 3.08043e+04 -9.23296e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 6.17076e+01 1.91586e-04 DD step 98189999 load imb.: force 19.5% Step Time Lambda 98190000 1963800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03211e+03 1.18452e+04 1.22558e+01 6.11546e+01 -8.90042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36317e+04 -1.49528e+04 -1.22638e+05 3.04240e+04 -9.22140e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 -4.69670e+01 2.02378e-04 DD step 98194999 load imb.: force 18.7% Step Time Lambda 98195000 1963900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09109e+03 1.19186e+04 3.40660e+01 6.26175e+01 -8.92720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39779e+04 -1.50526e+04 -1.23196e+05 3.05997e+04 -9.25963e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 -8.74727e+00 2.05574e-04 DD step 98199999 load imb.: force 22.2% Step Time Lambda 98200000 1964000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09898e+03 1.19801e+04 2.63745e+01 6.41924e+01 -8.92578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42943e+04 -1.50723e+04 -1.23455e+05 3.09674e+04 -9.24872e+04 Temperature Pressure (bar) Constr. rmsd 3.03298e+02 5.49535e+01 2.01958e-04 DD step 98204999 load imb.: force 19.9% Step Time Lambda 98205000 1964100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07408e+03 1.17431e+04 2.10325e+01 3.83708e+01 -8.91988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38752e+04 -1.49780e+04 -1.23176e+05 3.08440e+04 -9.23315e+04 Temperature Pressure (bar) Constr. rmsd 3.02090e+02 5.33574e+01 1.99457e-04 DD step 98209999 load imb.: force 22.9% Step Time Lambda 98210000 1964200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20121e+03 1.17319e+04 1.41946e+01 5.29614e+01 -8.94314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37712e+04 -1.49341e+04 -1.23136e+05 3.05889e+04 -9.25474e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -3.91207e+01 1.94449e-04 DD step 98214999 load imb.: force 23.8% Step Time Lambda 98215000 1964300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02868e+03 1.17714e+04 1.56101e+01 4.86433e+01 -8.99446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33602e+04 -1.49751e+04 -1.23416e+05 3.10551e+04 -9.23606e+04 Temperature Pressure (bar) Constr. rmsd 3.04157e+02 -1.64068e+01 2.05575e-04 DD step 98219999 load imb.: force 22.7% Step Time Lambda 98220000 1964400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15123e+03 1.21428e+04 1.59114e+01 6.84832e+01 -8.96173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40724e+04 -1.52473e+04 -1.23559e+05 3.12033e+04 -9.23552e+04 Temperature Pressure (bar) Constr. rmsd 3.05608e+02 -1.05375e+02 1.99284e-04 DD step 98224999 load imb.: force 19.5% Step Time Lambda 98225000 1964500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11918e+03 1.19164e+04 2.95030e+01 7.36109e+01 -8.92980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36368e+04 -1.50558e+04 -1.22852e+05 3.08920e+04 -9.19599e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 3.23717e+01 1.97370e-04 DD step 98229999 load imb.: force 21.0% Step Time Lambda 98230000 1964600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98683e+03 1.19713e+04 2.10225e+01 4.66139e+01 -8.89055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43057e+04 -1.50916e+04 -1.23277e+05 3.06359e+04 -9.26412e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 -3.22870e+01 2.02114e-04 DD step 98234999 load imb.: force 20.9% Step Time Lambda 98235000 1964700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08397e+03 1.20190e+04 8.86767e+00 5.51482e+01 -8.90634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42845e+04 -1.52065e+04 -1.23387e+05 3.03127e+04 -9.30747e+04 Temperature Pressure (bar) Constr. rmsd 2.96886e+02 1.17827e+02 1.95033e-04 DD step 98239999 load imb.: force 22.7% Step Time Lambda 98240000 1964800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90045e+03 1.21087e+04 1.79785e+01 6.58625e+01 -8.91534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38549e+04 -1.50967e+04 -1.23012e+05 3.10694e+04 -9.19427e+04 Temperature Pressure (bar) Constr. rmsd 3.04297e+02 1.98209e+01 1.99520e-04 DD step 98244999 load imb.: force 22.0% Step Time Lambda 98245000 1964900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07222e+03 1.19488e+04 1.76220e+01 5.57494e+01 -8.95632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39643e+04 -1.50161e+04 -1.23449e+05 3.04503e+04 -9.29989e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 7.94806e+01 1.91770e-04 DD step 98249999 load imb.: force 23.4% Step Time Lambda 98250000 1965000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11554e+03 1.18286e+04 3.04514e+01 6.48176e+01 -8.94938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33839e+04 -1.49244e+04 -1.22763e+05 3.06930e+04 -9.20697e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 3.43498e+01 1.98175e-04 DD step 98254999 load imb.: force 21.4% Step Time Lambda 98255000 1965100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37616e+03 1.16798e+04 1.72495e+01 6.10713e+01 -8.89038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38887e+04 -1.50963e+04 -1.22754e+05 3.02316e+04 -9.25229e+04 Temperature Pressure (bar) Constr. rmsd 2.96092e+02 -4.71894e+01 1.97031e-04 DD step 98259999 load imb.: force 22.0% Step Time Lambda 98260000 1965200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15675e+03 1.20630e+04 1.91759e+01 5.46669e+01 -8.93339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41072e+04 -1.50917e+04 -1.23239e+05 3.05710e+04 -9.26682e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 6.18204e+00 2.08412e-04 Writing checkpoint, step 98262385 at Fri Apr 3 21:25:48 2015 DD step 98264999 load imb.: force 21.3% Step Time Lambda 98265000 1965300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11325e+03 1.18606e+04 1.94592e+01 5.22772e+01 -8.93228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.50470e+04 -1.23780e+05 3.09121e+04 -9.28683e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 5.06476e+01 1.98519e-04 DD step 98269999 load imb.: force 18.9% Step Time Lambda 98270000 1965400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10480e+03 1.17159e+04 2.32075e+01 6.52966e+01 -8.96980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38426e+04 -1.50013e+04 -1.23633e+05 3.03003e+04 -9.33323e+04 Temperature Pressure (bar) Constr. rmsd 2.96765e+02 5.64197e+01 2.10293e-04 DD step 98274999 load imb.: force 19.8% Step Time Lambda 98275000 1965500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92662e+03 1.19065e+04 1.79398e+01 6.32038e+01 -8.92515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39871e+04 -1.50163e+04 -1.23341e+05 3.06775e+04 -9.26633e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 1.03617e+02 1.95458e-04 DD step 98279999 load imb.: force 22.4% Step Time Lambda 98280000 1965600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95399e+03 1.19853e+04 2.13372e+01 5.81296e+01 -8.97351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40091e+04 -1.51548e+04 -1.23880e+05 3.06972e+04 -9.31830e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -7.85892e+01 1.95485e-04 DD step 98284999 load imb.: force 23.9% Step Time Lambda 98285000 1965700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01299e+03 1.19078e+04 2.87896e+01 3.60708e+01 -8.96867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34349e+04 -1.49799e+04 -1.23116e+05 3.00227e+04 -9.30933e+04 Temperature Pressure (bar) Constr. rmsd 2.94045e+02 1.40142e+01 1.83739e-04 DD step 98289999 load imb.: force 22.0% Step Time Lambda 98290000 1965800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26442e+03 1.18572e+04 1.97484e+01 6.07560e+01 -8.90311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37184e+04 -1.51118e+04 -1.22659e+05 3.04054e+04 -9.22538e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 2.81102e+01 1.83801e-04 DD step 98294999 load imb.: force 22.6% Step Time Lambda 98295000 1965900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03446e+03 1.18542e+04 1.33095e+01 6.58145e+01 -8.84747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40215e+04 -1.49292e+04 -1.22458e+05 3.10642e+04 -9.13933e+04 Temperature Pressure (bar) Constr. rmsd 3.04246e+02 6.65698e+01 2.00105e-04 DD step 98299999 load imb.: force 22.5% Step Time Lambda 98300000 1966000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95905e+03 1.19827e+04 2.89726e+01 7.55432e+01 -8.89407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35955e+04 -1.49235e+04 -1.22414e+05 3.06120e+04 -9.18015e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 1.60702e+01 2.00918e-04 DD step 98304999 load imb.: force 20.3% Step Time Lambda 98305000 1966100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96268e+03 1.19291e+04 2.61568e+01 7.21015e+01 -8.91772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36872e+04 -1.49582e+04 -1.22833e+05 3.09837e+04 -9.18489e+04 Temperature Pressure (bar) Constr. rmsd 3.03457e+02 7.00054e+01 1.93787e-04 DD step 98309999 load imb.: force 23.9% Step Time Lambda 98310000 1966200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11009e+03 1.19492e+04 2.58638e+01 5.40607e+01 -8.96440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41964e+04 -1.50078e+04 -1.23709e+05 3.03178e+04 -9.33913e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 -3.45276e+01 1.92451e-04 DD step 98314999 load imb.: force 23.9% Step Time Lambda 98315000 1966300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98562e+03 1.20660e+04 1.45416e+01 4.26669e+01 -8.90142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39883e+04 -1.51108e+04 -1.23004e+05 3.05390e+04 -9.24654e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -3.58281e+01 1.93016e-04 DD step 98319999 load imb.: force 21.1% Step Time Lambda 98320000 1966400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02310e+03 1.18688e+04 1.85481e+01 4.16828e+01 -8.89609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35567e+04 -1.49777e+04 -1.22543e+05 3.06243e+04 -9.19189e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 5.50734e+01 2.05364e-04 DD step 98324999 load imb.: force 21.8% Step Time Lambda 98325000 1966500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00886e+03 1.20827e+04 2.03681e+01 6.61867e+01 -8.92648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45112e+04 -1.52052e+04 -1.23803e+05 3.14525e+04 -9.23506e+04 Temperature Pressure (bar) Constr. rmsd 3.08050e+02 2.19730e+01 1.94138e-04 DD step 98329999 load imb.: force 21.3% Step Time Lambda 98330000 1966600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88966e+03 1.18815e+04 3.26516e+01 4.84256e+01 -8.88711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38422e+04 -1.49977e+04 -1.22859e+05 3.08609e+04 -9.19978e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 -2.71378e+01 2.00704e-04 DD step 98334999 load imb.: force 24.6% Step Time Lambda 98335000 1966700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99741e+03 1.17998e+04 9.70533e+00 6.42245e+01 -8.98005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31647e+04 -1.47169e+04 -1.22811e+05 3.03830e+04 -9.24279e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 -6.49953e+01 1.97466e-04 DD step 98339999 load imb.: force 23.0% Step Time Lambda 98340000 1966800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87151e+03 1.20519e+04 1.35312e+01 5.27501e+01 -8.94973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38693e+04 -1.49634e+04 -1.23340e+05 3.07805e+04 -9.25598e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 4.10241e+01 2.01102e-04 DD step 98344999 load imb.: force 25.1% Step Time Lambda 98345000 1966900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03938e+03 1.19824e+04 2.33484e+01 4.52029e+01 -8.95173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33581e+04 -1.49578e+04 -1.22743e+05 3.05288e+04 -9.22141e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 1.43569e+01 2.02843e-04 DD step 98349999 load imb.: force 22.3% Step Time Lambda 98350000 1967000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97192e+03 1.20084e+04 1.94193e+01 5.35640e+01 -8.94389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40928e+04 -1.50850e+04 -1.23563e+05 3.07433e+04 -9.28201e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 1.41074e+00 1.93075e-04 DD step 98354999 load imb.: force 25.7% Step Time Lambda 98355000 1967100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10899e+03 1.19651e+04 1.19905e+01 4.08445e+01 -8.90512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39867e+04 -1.49700e+04 -1.22881e+05 3.11183e+04 -9.17627e+04 Temperature Pressure (bar) Constr. rmsd 3.04776e+02 3.70397e+00 1.87432e-04 DD step 98359999 load imb.: force 19.7% Step Time Lambda 98360000 1967200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02709e+03 1.18112e+04 2.59677e+01 8.26132e+01 -8.91732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40756e+04 -1.50891e+04 -1.23391e+05 3.03501e+04 -9.30410e+04 Temperature Pressure (bar) Constr. rmsd 2.97252e+02 -1.30662e+01 1.91892e-04 DD step 98364999 load imb.: force 21.9% Step Time Lambda 98365000 1967300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19672e+03 1.20752e+04 2.34732e+01 6.27644e+01 -8.88946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44024e+04 -1.51452e+04 -1.23084e+05 3.08622e+04 -9.22218e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 7.13734e+01 2.04629e-04 DD step 98369999 load imb.: force 24.0% Step Time Lambda 98370000 1967400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05551e+03 1.17541e+04 1.99366e+01 6.97366e+01 -8.93297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39568e+04 -1.49797e+04 -1.23367e+05 3.06196e+04 -9.27474e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 1.38269e+02 1.91860e-04 DD step 98374999 load imb.: force 22.4% Step Time Lambda 98375000 1967500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90994e+03 1.19649e+04 1.35143e+01 4.80058e+01 -8.94538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41944e+04 -1.50360e+04 -1.23748e+05 3.08127e+04 -9.29352e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 1.25455e+01 1.91352e-04 DD step 98379999 load imb.: force 17.8% Step Time Lambda 98380000 1967600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06187e+03 1.20043e+04 1.51418e+01 6.20032e+01 -8.89963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39577e+04 -1.50232e+04 -1.22834e+05 3.05107e+04 -9.23232e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 2.96423e+01 1.96024e-04 DD step 98384999 load imb.: force 21.6% Step Time Lambda 98385000 1967700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08319e+03 1.18049e+04 1.16152e+01 7.30011e+01 -8.90019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34764e+04 -1.50511e+04 -1.22557e+05 3.07277e+04 -9.18290e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -4.56763e+01 1.99961e-04 DD step 98389999 load imb.: force 22.8% Step Time Lambda 98390000 1967800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19905e+03 1.17549e+04 2.65275e+01 7.80675e+01 -8.91831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39200e+04 -1.50090e+04 -1.23054e+05 3.08344e+04 -9.22193e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 -2.26229e+01 1.92564e-04 DD step 98394999 load imb.: force 22.8% Step Time Lambda 98395000 1967900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26801e+03 1.17767e+04 1.32868e+01 5.94981e+01 -8.96501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36082e+04 -1.49741e+04 -1.23115e+05 3.09857e+04 -9.21293e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 1.25977e+02 1.96369e-04 DD step 98399999 load imb.: force 23.7% Step Time Lambda 98400000 1968000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05416e+03 1.20228e+04 3.06993e+01 5.73066e+01 -8.98265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40972e+04 -1.50802e+04 -1.23839e+05 3.08413e+04 -9.29976e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 -7.45675e+01 2.00933e-04 DD step 98404999 load imb.: force 21.1% Step Time Lambda 98405000 1968100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08905e+03 1.18002e+04 1.57005e+01 4.36403e+01 -8.93148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36111e+04 -1.50425e+04 -1.23020e+05 3.09141e+04 -9.21058e+04 Temperature Pressure (bar) Constr. rmsd 3.02776e+02 -1.57967e+01 1.98606e-04 DD step 98409999 load imb.: force 23.6% Step Time Lambda 98410000 1968200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30199e+03 1.18507e+04 1.70569e+01 5.26183e+01 -8.99819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38098e+04 -1.51884e+04 -1.23758e+05 3.06762e+04 -9.30814e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 2.82038e+00 1.92252e-04 DD step 98414999 load imb.: force 19.0% Step Time Lambda 98415000 1968300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01204e+03 1.20027e+04 1.43645e+01 7.51847e+01 -8.91873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41887e+04 -1.51023e+04 -1.23374e+05 3.05587e+04 -9.28152e+04 Temperature Pressure (bar) Constr. rmsd 2.99295e+02 4.47335e+01 1.82760e-04 DD step 98419999 load imb.: force 22.6% Step Time Lambda 98420000 1968400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98395e+03 1.20102e+04 1.09757e+01 4.99666e+01 -8.94852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46240e+04 -1.50345e+04 -1.24089e+05 3.05257e+04 -9.35630e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 6.33643e+01 2.02963e-04 DD step 98424999 load imb.: force 18.4% Step Time Lambda 98425000 1968500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12547e+03 1.19618e+04 1.09841e+01 4.42191e+01 -8.88645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38038e+04 -1.50613e+04 -1.22587e+05 3.10696e+04 -9.15175e+04 Temperature Pressure (bar) Constr. rmsd 3.04299e+02 5.17869e+01 2.05999e-04 DD step 98429999 load imb.: force 23.2% Step Time Lambda 98430000 1968600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10550e+03 1.20700e+04 2.40065e+01 6.22499e+01 -8.97676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42535e+04 -1.52231e+04 -1.23982e+05 3.08262e+04 -9.31562e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 1.51671e+01 1.99811e-04 DD step 98434999 load imb.: force 23.3% Step Time Lambda 98435000 1968700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.19530e+04 1.23093e+01 5.53551e+01 -8.95296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39730e+04 -1.50177e+04 -1.23451e+05 3.10309e+04 -9.24198e+04 Temperature Pressure (bar) Constr. rmsd 3.03920e+02 -2.27148e+01 1.95416e-04 DD step 98439999 load imb.: force 22.2% Step Time Lambda 98440000 1968800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94964e+03 1.19895e+04 1.14774e+01 5.43657e+01 -8.90035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40655e+04 -1.50117e+04 -1.23076e+05 3.03515e+04 -9.27241e+04 Temperature Pressure (bar) Constr. rmsd 2.97266e+02 1.80673e+01 2.01859e-04 DD step 98444999 load imb.: force 22.3% Step Time Lambda 98445000 1968900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05926e+03 1.18457e+04 1.30246e+01 5.41787e+01 -8.92308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41617e+04 -1.49105e+04 -1.23331e+05 3.04250e+04 -9.29058e+04 Temperature Pressure (bar) Constr. rmsd 2.97986e+02 6.83230e+01 2.03691e-04 DD step 98449999 load imb.: force 21.0% Step Time Lambda 98450000 1969000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97785e+03 1.17890e+04 1.47178e+01 6.08027e+01 -8.97092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35754e+04 -1.49913e+04 -1.23433e+05 3.06275e+04 -9.28060e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 -6.43248e+01 1.96514e-04 DD step 98454999 load imb.: force 22.4% Step Time Lambda 98455000 1969100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89302e+03 1.19320e+04 1.65270e+01 7.27431e+01 -8.90889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42759e+04 -1.48848e+04 -1.23335e+05 3.05560e+04 -9.27792e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 6.72989e+01 1.95981e-04 DD step 98459999 load imb.: force 20.6% Step Time Lambda 98460000 1969200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99469e+03 1.17850e+04 1.00793e+01 6.42332e+01 -8.97884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33916e+04 -1.49184e+04 -1.23244e+05 3.05263e+04 -9.27181e+04 Temperature Pressure (bar) Constr. rmsd 2.98978e+02 2.01554e+00 1.90037e-04 DD step 98464999 load imb.: force 22.0% Step Time Lambda 98465000 1969300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02939e+03 1.18188e+04 1.23611e+01 5.11167e+01 -8.89881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36927e+04 -1.50560e+04 -1.22825e+05 3.06821e+04 -9.21431e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 1.16451e+01 1.93719e-04 DD step 98469999 load imb.: force 21.5% Step Time Lambda 98470000 1969400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05268e+03 1.18888e+04 2.06189e+01 6.10920e+01 -8.86709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34426e+04 -1.51018e+04 -1.22192e+05 3.09584e+04 -9.12337e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 -5.42056e+01 1.96342e-04 DD step 98474999 load imb.: force 20.7% Step Time Lambda 98475000 1969500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94375e+03 1.17833e+04 2.39303e+01 5.40564e+01 -8.85819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38203e+04 -1.48468e+04 -1.22444e+05 3.05800e+04 -9.18640e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 -5.00278e+01 2.09738e-04 DD step 98479999 load imb.: force 18.6% Step Time Lambda 98480000 1969600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94733e+03 1.19175e+04 2.11149e+01 4.55899e+01 -8.90275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41047e+04 -1.51480e+04 -1.23349e+05 3.08019e+04 -9.25468e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 1.00428e+01 2.00155e-04 DD step 98484999 load imb.: force 21.1% Step Time Lambda 98485000 1969700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90172e+03 1.21143e+04 2.47035e+01 4.79023e+01 -8.91369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42906e+04 -1.51066e+04 -1.23445e+05 3.05498e+04 -9.28956e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 5.19431e+01 1.93558e-04 DD step 98489999 load imb.: force 22.8% Step Time Lambda 98490000 1969800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17951e+03 1.17777e+04 2.97239e+01 6.17156e+01 -8.89640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37783e+04 -1.50310e+04 -1.22725e+05 3.10228e+04 -9.17018e+04 Temperature Pressure (bar) Constr. rmsd 3.03841e+02 -9.27465e+01 1.94959e-04 DD step 98494999 load imb.: force 29.8% Step Time Lambda 98495000 1969900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07142e+03 1.18170e+04 1.79122e+01 8.91799e+01 -8.96814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39316e+04 -1.50963e+04 -1.23714e+05 3.09980e+04 -9.27158e+04 Temperature Pressure (bar) Constr. rmsd 3.03598e+02 2.98867e+01 1.86543e-04 DD step 98499999 load imb.: force 22.7% Step Time Lambda 98500000 1970000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16539e+03 1.20165e+04 1.41624e+01 6.30375e+01 -8.95949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.49963e+04 -1.23415e+05 3.07695e+04 -9.26454e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 3.67894e+01 2.02671e-04 DD step 98504999 load imb.: force 20.0% Step Time Lambda 98505000 1970100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06554e+03 1.19199e+04 1.25552e+01 6.59152e+01 -8.92643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36675e+04 -1.51661e+04 -1.23034e+05 3.04667e+04 -9.25672e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -4.09622e+01 2.00567e-04 DD step 98509999 load imb.: force 21.7% Step Time Lambda 98510000 1970200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99393e+03 1.17953e+04 3.63011e+01 7.20469e+01 -8.88238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40447e+04 -1.50464e+04 -1.23017e+05 3.02605e+04 -9.27569e+04 Temperature Pressure (bar) Constr. rmsd 2.96375e+02 -5.94421e+01 1.87792e-04 DD step 98514999 load imb.: force 23.2% Step Time Lambda 98515000 1970300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06482e+03 1.17025e+04 1.91672e+01 5.32016e+01 -8.94546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39544e+04 -1.50528e+04 -1.23622e+05 3.06738e+04 -9.29484e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 5.61278e+01 1.96873e-04 DD step 98519999 load imb.: force 20.9% Step Time Lambda 98520000 1970400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15507e+03 1.18311e+04 1.12119e+01 7.63319e+01 -8.93194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33782e+04 -1.50703e+04 -1.22694e+05 3.07418e+04 -9.19524e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 1.72471e+01 1.97460e-04 DD step 98524999 load imb.: force 21.1% Step Time Lambda 98525000 1970500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01769e+03 1.17071e+04 2.38729e+01 6.07291e+01 -8.94510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35502e+04 -1.49499e+04 -1.23142e+05 3.01446e+04 -9.29971e+04 Temperature Pressure (bar) Constr. rmsd 2.95240e+02 -8.94356e+01 1.96001e-04 DD step 98529999 load imb.: force 19.9% Step Time Lambda 98530000 1970600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85615e+03 1.19909e+04 2.22077e+01 5.81964e+01 -8.97275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40367e+04 -1.49447e+04 -1.23781e+05 3.05428e+04 -9.32385e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 -3.54475e+01 1.98863e-04 DD step 98534999 load imb.: force 22.3% Step Time Lambda 98535000 1970700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01528e+03 1.16875e+04 1.89518e+01 5.54927e+01 -8.92619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33840e+04 -1.48374e+04 -1.22706e+05 3.07318e+04 -9.19742e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 -6.56643e+00 2.13424e-04 DD step 98539999 load imb.: force 21.3% Step Time Lambda 98540000 1970800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90722e+03 1.20283e+04 1.15788e+01 6.90699e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42492e+04 -1.49994e+04 -1.23566e+05 3.07108e+04 -9.28553e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 -4.40290e+01 1.99251e-04 DD step 98544999 load imb.: force 22.6% Step Time Lambda 98545000 1970900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29695e+03 1.21111e+04 2.86243e+01 6.37711e+01 -8.89705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46522e+04 -1.51559e+04 -1.23278e+05 3.06301e+04 -9.26481e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 4.02114e+01 2.06206e-04 DD step 98549999 load imb.: force 24.6% Step Time Lambda 98550000 1971000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08637e+03 1.18372e+04 3.74615e+01 7.16561e+01 -8.94364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41128e+04 -1.50099e+04 -1.23526e+05 3.08040e+04 -9.27223e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 -1.55878e+01 1.96232e-04 DD step 98554999 load imb.: force 23.5% Step Time Lambda 98555000 1971100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13098e+03 1.18036e+04 2.63372e+01 4.05472e+01 -8.94723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42606e+04 -1.50611e+04 -1.23793e+05 3.03937e+04 -9.33989e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 5.95268e+01 1.93539e-04 DD step 98559999 load imb.: force 23.2% Step Time Lambda 98560000 1971200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13307e+03 1.20826e+04 2.46816e+01 7.86959e+01 -8.95683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43289e+04 -1.52565e+04 -1.23835e+05 3.06279e+04 -9.32067e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 1.01625e+01 1.87152e-04 DD step 98564999 load imb.: force 20.7% Step Time Lambda 98565000 1971300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19826e+03 1.20657e+04 1.27807e+01 7.01194e+01 -8.87757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38752e+04 -1.51284e+04 -1.22432e+05 3.03880e+04 -9.20445e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 -1.15492e+01 2.02181e-04 DD step 98569999 load imb.: force 23.4% Step Time Lambda 98570000 1971400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05305e+03 1.19012e+04 1.63741e+01 8.00855e+01 -8.91817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43653e+04 -1.50079e+04 -1.23504e+05 3.07512e+04 -9.27529e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 3.88373e+01 2.03753e-04 DD step 98574999 load imb.: force 22.1% Step Time Lambda 98575000 1971500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01146e+03 1.19096e+04 2.89884e+01 5.07190e+01 -9.01549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37970e+04 -1.49112e+04 -1.23862e+05 3.05859e+04 -9.32764e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -7.13457e+01 2.05863e-04 DD step 98579999 load imb.: force 21.3% Step Time Lambda 98580000 1971600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08681e+03 1.19825e+04 1.99417e+01 7.12100e+01 -8.96235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38933e+04 -1.50846e+04 -1.23441e+05 3.04162e+04 -9.30248e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 -8.79018e+00 1.87285e-04 DD step 98584999 load imb.: force 22.0% Step Time Lambda 98585000 1971700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19829e+03 1.19728e+04 7.25358e+00 4.68305e+01 -8.89794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39561e+04 -1.51196e+04 -1.22830e+05 3.09966e+04 -9.18332e+04 Temperature Pressure (bar) Constr. rmsd 3.03584e+02 3.62737e+00 2.04755e-04 DD step 98589999 load imb.: force 21.6% Step Time Lambda 98590000 1971800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91707e+03 1.17842e+04 1.14163e+01 5.66667e+01 -8.90208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39856e+04 -1.48019e+04 -1.23039e+05 3.04413e+04 -9.25976e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 -3.04255e+01 1.97645e-04 DD step 98594999 load imb.: force 22.5% Step Time Lambda 98595000 1971900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93402e+03 1.19629e+04 1.35868e+01 4.42657e+01 -8.97929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37284e+04 -1.48741e+04 -1.23441e+05 3.09811e+04 -9.24595e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 8.74423e+01 2.07887e-04 DD step 98599999 load imb.: force 23.3% Step Time Lambda 98600000 1972000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05542e+03 1.19431e+04 2.43340e+01 4.59480e+01 -8.90941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41727e+04 -1.50515e+04 -1.23250e+05 3.05362e+04 -9.27134e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 6.13008e+01 1.97033e-04 DD step 98604999 load imb.: force 22.0% Step Time Lambda 98605000 1972100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11263e+03 1.19327e+04 2.05397e+01 6.31997e+01 -8.89099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48618e+04 -1.51505e+04 -1.23793e+05 3.08660e+04 -9.29271e+04 Temperature Pressure (bar) Constr. rmsd 3.02305e+02 3.80272e+01 2.00845e-04 DD step 98609999 load imb.: force 20.6% Step Time Lambda 98610000 1972200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02520e+03 1.18831e+04 1.55715e+01 7.64705e+01 -8.94362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35224e+04 -1.48770e+04 -1.22835e+05 3.07355e+04 -9.20998e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 6.33354e+01 1.96163e-04 DD step 98614999 load imb.: force 24.1% Step Time Lambda 98615000 1972300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11804e+03 1.17163e+04 2.44432e+01 5.14838e+01 -8.95503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38147e+04 -1.50180e+04 -1.23473e+05 3.07509e+04 -9.27218e+04 Temperature Pressure (bar) Constr. rmsd 3.01178e+02 -8.79423e+01 1.95963e-04 DD step 98619999 load imb.: force 22.9% Step Time Lambda 98620000 1972400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07262e+03 1.18557e+04 1.59054e+01 6.72186e+01 -8.93301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36509e+04 -1.50391e+04 -1.23009e+05 3.11151e+04 -9.18935e+04 Temperature Pressure (bar) Constr. rmsd 3.04745e+02 -3.08982e+01 2.02446e-04 DD step 98624999 load imb.: force 21.0% Step Time Lambda 98625000 1972500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20353e+03 1.19068e+04 2.31031e+01 7.37555e+01 -8.96058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43529e+04 -1.50879e+04 -1.23839e+05 3.03618e+04 -9.34775e+04 Temperature Pressure (bar) Constr. rmsd 2.97367e+02 5.74205e+01 1.91617e-04 DD step 98629999 load imb.: force 22.9% Step Time Lambda 98630000 1972600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02675e+03 1.18412e+04 1.61040e+01 6.16940e+01 -8.93027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37606e+04 -1.50008e+04 -1.23118e+05 3.01883e+04 -9.29302e+04 Temperature Pressure (bar) Constr. rmsd 2.95667e+02 -5.01089e+01 1.89728e-04 DD step 98634999 load imb.: force 21.9% Step Time Lambda 98635000 1972700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07198e+03 1.18514e+04 3.85417e+01 6.48438e+01 -8.95618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29624e+04 -1.49795e+04 -1.22477e+05 3.10292e+04 -9.14476e+04 Temperature Pressure (bar) Constr. rmsd 3.03903e+02 -5.54328e+01 1.84454e-04 DD step 98639999 load imb.: force 23.4% Step Time Lambda 98640000 1972800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11940e+03 1.21516e+04 2.32343e+01 7.11344e+01 -8.97593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41611e+04 -1.50867e+04 -1.23642e+05 3.07425e+04 -9.28993e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 4.95288e+01 1.94304e-04 DD step 98644999 load imb.: force 22.7% Step Time Lambda 98645000 1972900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06112e+03 1.18193e+04 2.06159e+01 5.72204e+01 -8.92322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35736e+04 -1.49963e+04 -1.22844e+05 3.05415e+04 -9.23025e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -6.63612e+01 1.96368e-04 DD step 98649999 load imb.: force 24.1% Step Time Lambda 98650000 1973000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89849e+03 1.15734e+04 1.69268e+01 4.54391e+01 -8.93827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35572e+04 -1.48301e+04 -1.23236e+05 3.06768e+04 -9.25590e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 2.32216e+01 1.97578e-04 DD step 98654999 load imb.: force 21.4% Step Time Lambda 98655000 1973100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07480e+03 1.19283e+04 1.71949e+01 6.71259e+01 -8.93872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45822e+04 -1.50258e+04 -1.23908e+05 3.09427e+04 -9.29651e+04 Temperature Pressure (bar) Constr. rmsd 3.03056e+02 7.47920e+01 1.97372e-04 DD step 98659999 load imb.: force 20.8% Step Time Lambda 98660000 1973200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00241e+03 1.18065e+04 1.30550e+01 5.24593e+01 -8.91720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38083e+04 -1.50068e+04 -1.23113e+05 3.05538e+04 -9.25589e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 -3.00837e+00 2.02319e-04 DD step 98664999 load imb.: force 21.2% Step Time Lambda 98665000 1973300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98478e+03 1.19180e+04 2.17983e+01 7.45263e+01 -8.93297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34777e+04 -1.50396e+04 -1.22848e+05 3.05114e+04 -9.23364e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 3.43439e+00 2.00285e-04 DD step 98669999 load imb.: force 21.2% Step Time Lambda 98670000 1973400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02867e+03 1.19056e+04 1.61424e+01 5.67544e+01 -8.97167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37014e+04 -1.50531e+04 -1.23464e+05 3.04039e+04 -9.30602e+04 Temperature Pressure (bar) Constr. rmsd 2.97779e+02 1.78398e+01 1.89657e-04 DD step 98674999 load imb.: force 21.6% Step Time Lambda 98675000 1973500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97906e+03 1.17135e+04 3.26968e+01 6.21023e+01 -8.92257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39414e+04 -1.50083e+04 -1.23388e+05 3.03494e+04 -9.30387e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 2.77333e+01 1.98029e-04 DD step 98679999 load imb.: force 24.6% Step Time Lambda 98680000 1973600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91412e+03 1.17956e+04 1.96576e+01 4.66145e+01 -8.92415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38431e+04 -1.49828e+04 -1.23291e+05 3.04248e+04 -9.28666e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 2.22704e+01 1.96885e-04 DD step 98684999 load imb.: force 20.9% Step Time Lambda 98685000 1973700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97833e+03 1.21728e+04 2.60627e+01 3.70253e+01 -8.91874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41677e+04 -1.51619e+04 -1.23303e+05 3.07622e+04 -9.25407e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -6.87075e+01 1.92146e-04 DD step 98689999 load imb.: force 24.3% Step Time Lambda 98690000 1973800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33171e+03 1.18146e+04 3.15981e+01 4.17200e+01 -8.93422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39584e+04 -1.50769e+04 -1.23158e+05 3.06654e+04 -9.24924e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 3.36068e+00 1.85174e-04 DD step 98694999 load imb.: force 22.0% Step Time Lambda 98695000 1973900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85605e+03 1.17835e+04 1.61367e+01 6.48618e+01 -8.96295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41636e+04 -1.50193e+04 -1.24092e+05 3.00931e+04 -9.39987e+04 Temperature Pressure (bar) Constr. rmsd 2.94735e+02 9.74051e+01 1.95399e-04 DD step 98699999 load imb.: force 19.6% Step Time Lambda 98700000 1974000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24263e+03 1.18154e+04 2.30726e+01 7.09116e+01 -8.91783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36447e+04 -1.50829e+04 -1.22754e+05 3.08840e+04 -9.18699e+04 Temperature Pressure (bar) Constr. rmsd 3.02481e+02 -1.62013e+01 1.97810e-04 DD step 98704999 load imb.: force 20.1% Step Time Lambda 98705000 1974100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14186e+03 1.18327e+04 3.98348e+01 5.67531e+01 -8.96898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37318e+04 -1.49469e+04 -1.23297e+05 3.07712e+04 -9.25261e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 -4.32419e+01 1.91708e-04 DD step 98709999 load imb.: force 22.5% Step Time Lambda 98710000 1974200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01869e+03 1.16632e+04 2.09157e+01 6.89358e+01 -8.88801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40764e+04 -1.50048e+04 -1.23190e+05 3.03053e+04 -9.28843e+04 Temperature Pressure (bar) Constr. rmsd 2.96813e+02 -4.43000e+01 1.88773e-04 DD step 98714999 load imb.: force 22.2% Step Time Lambda 98715000 1974300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99982e+03 1.19211e+04 1.09847e+01 5.77876e+01 -8.87264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44804e+04 -1.50901e+04 -1.23307e+05 3.07172e+04 -9.25900e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 2.30756e+01 1.92066e-04 Writing checkpoint, step 98719165 at Fri Apr 3 21:40:48 2015 DD step 98719999 load imb.: force 20.1% Step Time Lambda 98720000 1974400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29249e+03 1.20235e+04 1.80312e+01 5.45254e+01 -8.91635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.52605e+04 -1.23493e+05 3.00109e+04 -9.34819e+04 Temperature Pressure (bar) Constr. rmsd 2.93930e+02 -1.32448e+01 1.96988e-04 DD step 98724999 load imb.: force 22.7% Step Time Lambda 98725000 1974500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04104e+03 1.17193e+04 2.87180e+01 8.06586e+01 -8.91387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35044e+04 -1.50023e+04 -1.22776e+05 3.07648e+04 -9.20109e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 -4.69108e+00 1.81510e-04 DD step 98729999 load imb.: force 20.7% Step Time Lambda 98730000 1974600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00533e+03 1.18557e+04 1.75060e+01 4.75038e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40206e+04 -1.49584e+04 -1.23398e+05 3.05396e+04 -9.28585e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 6.02763e+01 1.91706e-04 DD step 98734999 load imb.: force 28.5% Step Time Lambda 98735000 1974700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94929e+03 1.18042e+04 1.40920e+01 8.59936e+01 -8.92810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41618e+04 -1.49455e+04 -1.23535e+05 3.11102e+04 -9.24244e+04 Temperature Pressure (bar) Constr. rmsd 3.04697e+02 3.85263e+01 2.20970e-04 DD step 98739999 load imb.: force 21.4% Step Time Lambda 98740000 1974800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94624e+03 1.19731e+04 3.40455e+01 4.59634e+01 -8.95810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39304e+04 -1.49026e+04 -1.23415e+05 3.04312e+04 -9.29834e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 1.38655e+01 2.06076e-04 DD step 98744999 load imb.: force 22.1% Step Time Lambda 98745000 1974900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97997e+03 1.18592e+04 1.74409e+01 6.18566e+01 -8.95341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32927e+04 -1.50326e+04 -1.22941e+05 3.02151e+04 -9.27258e+04 Temperature Pressure (bar) Constr. rmsd 2.95930e+02 -7.66165e+01 1.97992e-04 DD step 98749999 load imb.: force 21.1% Step Time Lambda 98750000 1975000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10543e+03 1.18505e+04 1.52719e+01 3.99367e+01 -8.91498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43139e+04 -1.49360e+04 -1.23389e+05 3.10391e+04 -9.23495e+04 Temperature Pressure (bar) Constr. rmsd 3.04000e+02 5.31622e+01 2.14349e-04 DD step 98754999 load imb.: force 21.7% Step Time Lambda 98755000 1975100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13038e+03 1.18486e+04 2.65525e+01 6.17571e+01 -8.92075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43060e+04 -1.51752e+04 -1.23621e+05 3.08486e+04 -9.27729e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 2.18675e+01 2.02358e-04 DD step 98759999 load imb.: force 21.1% Step Time Lambda 98760000 1975200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01782e+03 1.18059e+04 1.06261e+01 8.01830e+01 -8.94428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38739e+04 -1.49767e+04 -1.23379e+05 3.03412e+04 -9.30375e+04 Temperature Pressure (bar) Constr. rmsd 2.97165e+02 5.61128e+01 1.98710e-04 DD step 98764999 load imb.: force 22.1% Step Time Lambda 98765000 1975300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88500e+03 1.21093e+04 2.08562e+01 4.61446e+01 -8.95226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48878e+04 -1.50154e+04 -1.24365e+05 3.03619e+04 -9.40026e+04 Temperature Pressure (bar) Constr. rmsd 2.97368e+02 1.26266e+02 1.96338e-04 DD step 98769999 load imb.: force 21.8% Step Time Lambda 98770000 1975400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96020e+03 1.19386e+04 2.01133e+01 5.79924e+01 -8.91896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37691e+04 -1.50943e+04 -1.23076e+05 3.07143e+04 -9.23619e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 6.97821e+01 1.95775e-04 DD step 98774999 load imb.: force 22.9% Step Time Lambda 98775000 1975500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21025e+03 1.17538e+04 1.96149e+01 5.61038e+01 -8.98576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37384e+04 -1.50442e+04 -1.23600e+05 3.03029e+04 -9.32975e+04 Temperature Pressure (bar) Constr. rmsd 2.96789e+02 -4.39913e+01 1.91468e-04 DD step 98779999 load imb.: force 20.8% Step Time Lambda 98780000 1975600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94646e+03 1.18748e+04 1.83940e+01 6.08297e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37353e+04 -1.49711e+04 -1.23091e+05 3.02292e+04 -9.28621e+04 Temperature Pressure (bar) Constr. rmsd 2.96068e+02 -4.19455e+01 1.96619e-04 DD step 98784999 load imb.: force 21.1% Step Time Lambda 98785000 1975700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16005e+03 1.16558e+04 1.72165e+01 6.30037e+01 -8.95054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36072e+04 -1.50216e+04 -1.23238e+05 3.07416e+04 -9.24966e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 -2.17868e+01 1.91570e-04 DD step 98789999 load imb.: force 21.0% Step Time Lambda 98790000 1975800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98193e+03 1.18274e+04 3.29072e+01 8.29275e+01 -8.89593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40971e+04 -1.49323e+04 -1.23064e+05 3.01314e+04 -9.29322e+04 Temperature Pressure (bar) Constr. rmsd 2.95110e+02 -6.14632e+00 1.95898e-04 DD step 98794999 load imb.: force 23.1% Step Time Lambda 98795000 1975900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12766e+03 1.18814e+04 1.93413e+01 8.90041e+01 -8.99173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38859e+04 -1.50373e+04 -1.23723e+05 3.03903e+04 -9.33328e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 -4.38845e+00 1.93081e-04 DD step 98799999 load imb.: force 20.6% Step Time Lambda 98800000 1976000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10384e+03 1.18599e+04 1.56874e+01 5.68007e+01 -8.94794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39302e+04 -1.50658e+04 -1.23439e+05 3.05358e+04 -9.29035e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -8.54193e+01 1.95979e-04 DD step 98804999 load imb.: force 20.7% Step Time Lambda 98805000 1976100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98665e+03 1.19648e+04 1.21497e+01 6.12858e+01 -8.92771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47891e+04 -1.51582e+04 -1.24200e+05 3.04594e+04 -9.37402e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 -5.16880e+01 1.94640e-04 DD step 98809999 load imb.: force 21.0% Step Time Lambda 98810000 1976200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01776e+03 1.20897e+04 2.40132e+01 5.37769e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47424e+04 -1.51265e+04 -1.23835e+05 3.04635e+04 -9.33715e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 7.52338e+01 1.91484e-04 DD step 98814999 load imb.: force 24.2% Step Time Lambda 98815000 1976300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98678e+03 1.18435e+04 8.28232e+00 4.66647e+01 -8.95152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43084e+04 -1.50045e+04 -1.23943e+05 3.11002e+04 -9.28427e+04 Temperature Pressure (bar) Constr. rmsd 3.04599e+02 1.38630e+01 1.99028e-04 DD step 98819999 load imb.: force 22.0% Step Time Lambda 98820000 1976400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16383e+03 1.20577e+04 1.56197e+01 4.69750e+01 -8.91943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39424e+04 -1.52128e+04 -1.23065e+05 3.08875e+04 -9.21779e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 4.56433e+01 2.01705e-04 DD step 98824999 load imb.: force 21.0% Step Time Lambda 98825000 1976500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08636e+03 1.20179e+04 1.79255e+01 4.61588e+01 -8.94910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41692e+04 -1.50983e+04 -1.23590e+05 3.01772e+04 -9.34130e+04 Temperature Pressure (bar) Constr. rmsd 2.95559e+02 3.46982e+01 2.01553e-04 DD step 98829999 load imb.: force 20.1% Step Time Lambda 98830000 1976600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30446e+03 1.16817e+04 1.40055e+01 4.46744e+01 -8.93059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37954e+04 -1.48916e+04 -1.22948e+05 3.17117e+04 -9.12364e+04 Temperature Pressure (bar) Constr. rmsd 3.10588e+02 7.68696e+01 2.04515e-04 DD step 98834999 load imb.: force 19.9% Step Time Lambda 98835000 1976700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99479e+03 1.17585e+04 2.56384e+01 5.63093e+01 -8.97766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37319e+04 -1.50313e+04 -1.23705e+05 3.11905e+04 -9.25141e+04 Temperature Pressure (bar) Constr. rmsd 3.05483e+02 -3.12367e+01 2.06298e-04 DD step 98839999 load imb.: force 21.0% Step Time Lambda 98840000 1976800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96836e+03 1.16045e+04 9.71539e+00 4.72865e+01 -8.91895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41452e+04 -1.49638e+04 -1.23669e+05 3.01802e+04 -9.34884e+04 Temperature Pressure (bar) Constr. rmsd 2.95588e+02 7.46415e+01 1.85122e-04 DD step 98844999 load imb.: force 24.2% Step Time Lambda 98845000 1976900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98140e+03 1.19278e+04 2.68023e+01 6.49654e+01 -8.91779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40018e+04 -1.50225e+04 -1.23201e+05 3.07875e+04 -9.24137e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 7.17675e+01 1.97878e-04 DD step 98849999 load imb.: force 23.1% Step Time Lambda 98850000 1977000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05110e+03 1.18942e+04 1.47159e+01 5.49416e+01 -8.90061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41857e+04 -1.50621e+04 -1.23239e+05 3.03358e+04 -9.29032e+04 Temperature Pressure (bar) Constr. rmsd 2.97112e+02 -1.02526e+01 2.01336e-04 DD step 98854999 load imb.: force 23.0% Step Time Lambda 98855000 1977100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11615e+03 1.21473e+04 1.30976e+01 4.73990e+01 -8.93575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41329e+04 -1.51269e+04 -1.23293e+05 3.08457e+04 -9.24475e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 -3.27095e+01 1.94336e-04 DD step 98859999 load imb.: force 23.7% Step Time Lambda 98860000 1977200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23558e+03 1.17870e+04 1.17662e+01 5.21369e+01 -8.94965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38076e+04 -1.51159e+04 -1.23334e+05 3.05040e+04 -9.28295e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 -6.54383e+00 1.99801e-04 DD step 98864999 load imb.: force 20.2% Step Time Lambda 98865000 1977300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00903e+03 1.20601e+04 1.85615e+01 6.05680e+01 -8.95999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45164e+04 -1.52196e+04 -1.24188e+05 3.06220e+04 -9.35655e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 -8.94225e+01 1.95562e-04 DD step 98869999 load imb.: force 21.4% Step Time Lambda 98870000 1977400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20081e+03 1.20332e+04 8.71754e+00 4.85296e+01 -8.93120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45119e+04 -1.51758e+04 -1.23708e+05 3.05940e+04 -9.31145e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 1.47128e+01 1.95043e-04 DD step 98874999 load imb.: force 22.1% Step Time Lambda 98875000 1977500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13189e+03 1.18699e+04 3.00970e+01 7.29776e+01 -8.95997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43485e+04 -1.49611e+04 -1.23804e+05 3.11080e+04 -9.26964e+04 Temperature Pressure (bar) Constr. rmsd 3.04675e+02 9.44357e+01 2.05855e-04 DD step 98879999 load imb.: force 21.2% Step Time Lambda 98880000 1977600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17562e+03 1.19422e+04 2.70304e+01 5.11656e+01 -8.93008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42197e+04 -1.51982e+04 -1.23523e+05 3.07066e+04 -9.28162e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -6.92287e+01 1.93137e-04 DD step 98884999 load imb.: force 24.2% Step Time Lambda 98885000 1977700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02010e+03 1.21091e+04 3.16110e+01 6.48184e+01 -8.90159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42783e+04 -1.52443e+04 -1.23313e+05 3.05070e+04 -9.28058e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 -4.66859e+01 2.04186e-04 DD step 98889999 load imb.: force 24.6% Step Time Lambda 98890000 1977800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00357e+03 1.21141e+04 1.76199e+01 6.00172e+01 -8.87526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46292e+04 -1.51242e+04 -1.23311e+05 3.10925e+04 -9.22182e+04 Temperature Pressure (bar) Constr. rmsd 3.04523e+02 4.20701e+01 2.05430e-04 DD step 98894999 load imb.: force 24.1% Step Time Lambda 98895000 1977900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14962e+03 1.17515e+04 2.75863e+01 3.57861e+01 -8.95290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38393e+04 -1.51228e+04 -1.23527e+05 3.05815e+04 -9.29450e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 2.90479e+01 1.85808e-04 DD step 98899999 load imb.: force 21.1% Step Time Lambda 98900000 1978000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99085e+03 1.20273e+04 2.10540e+01 3.19595e+01 -8.86389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42413e+04 -1.51542e+04 -1.22963e+05 3.09231e+04 -9.20402e+04 Temperature Pressure (bar) Constr. rmsd 3.02864e+02 3.45506e+01 1.93108e-04 DD step 98904999 load imb.: force 22.5% Step Time Lambda 98905000 1978100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24021e+03 1.19296e+04 1.86398e+01 3.98400e+01 -8.92644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42513e+04 -1.51447e+04 -1.23432e+05 3.04109e+04 -9.30212e+04 Temperature Pressure (bar) Constr. rmsd 2.97847e+02 -2.90315e+01 1.97389e-04 DD step 98909999 load imb.: force 21.5% Step Time Lambda 98910000 1978200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12726e+03 1.20872e+04 1.02666e+01 5.69726e+01 -8.96861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39166e+04 -1.50628e+04 -1.23384e+05 3.05681e+04 -9.28157e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 -1.25135e+02 2.02552e-04 DD step 98914999 load imb.: force 21.5% Step Time Lambda 98915000 1978300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06334e+03 1.17988e+04 2.13660e+01 8.70391e+01 -8.95174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40382e+04 -1.50098e+04 -1.23595e+05 3.05861e+04 -9.30088e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 4.57697e+01 1.91122e-04 DD step 98919999 load imb.: force 23.3% Step Time Lambda 98920000 1978400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05629e+03 1.16731e+04 1.46224e+01 6.10679e+01 -8.95365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37487e+04 -1.49305e+04 -1.23411e+05 3.06246e+04 -9.27860e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 -2.75685e+01 1.90279e-04 DD step 98924999 load imb.: force 19.3% Step Time Lambda 98925000 1978500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91801e+03 1.20266e+04 1.00474e+01 3.25176e+01 -8.89854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38784e+04 -1.51062e+04 -1.22983e+05 3.09731e+04 -9.20098e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 -3.89900e+01 2.01001e-04 DD step 98929999 load imb.: force 23.5% Step Time Lambda 98930000 1978600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30158e+03 1.21054e+04 3.46688e+01 4.56323e+01 -8.94440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32719e+04 -1.51542e+04 -1.22383e+05 3.05680e+04 -9.18148e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 -8.68911e+01 1.98692e-04 DD step 98934999 load imb.: force 23.2% Step Time Lambda 98935000 1978700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08237e+03 1.19269e+04 1.54121e+01 5.41537e+01 -8.92238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.51504e+04 -1.23768e+05 3.09273e+04 -9.28402e+04 Temperature Pressure (bar) Constr. rmsd 3.02906e+02 2.19676e+00 2.01153e-04 DD step 98939999 load imb.: force 22.4% Step Time Lambda 98940000 1978800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11153e+03 1.18138e+04 1.77550e+01 4.61821e+01 -8.92046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38498e+04 -1.50569e+04 -1.23122e+05 3.07792e+04 -9.23428e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 1.84855e+00 1.94119e-04 DD step 98944999 load imb.: force 21.6% Step Time Lambda 98945000 1978900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08980e+03 1.16856e+04 2.07166e+01 6.23539e+01 -8.93977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37295e+04 -1.50298e+04 -1.23298e+05 3.04280e+04 -9.28705e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 1.15046e+02 1.87611e-04 DD step 98949999 load imb.: force 23.1% Step Time Lambda 98950000 1979000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15618e+03 1.19090e+04 1.49738e+01 6.19028e+01 -8.97289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39804e+04 -1.49362e+04 -1.23503e+05 3.08536e+04 -9.26498e+04 Temperature Pressure (bar) Constr. rmsd 3.02184e+02 1.05472e+01 2.02412e-04 DD step 98954999 load imb.: force 21.5% Step Time Lambda 98955000 1979100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82509e+03 1.18920e+04 1.82632e+01 7.34528e+01 -8.98449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41541e+04 -1.50763e+04 -1.24267e+05 3.06982e+04 -9.35683e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 -2.92443e+01 1.98598e-04 DD step 98959999 load imb.: force 26.3% Step Time Lambda 98960000 1979200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97334e+03 1.19264e+04 2.25207e+01 4.72020e+01 -8.95435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37108e+04 -1.49017e+04 -1.23187e+05 3.08761e+04 -9.23105e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 -9.66887e+01 2.01761e-04 DD step 98964999 load imb.: force 21.3% Step Time Lambda 98965000 1979300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13468e+03 1.19652e+04 1.68069e+01 8.20268e+01 -8.92676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46410e+04 -1.51864e+04 -1.23896e+05 3.06296e+04 -9.32667e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 1.04292e+01 2.03602e-04 DD step 98969999 load imb.: force 21.0% Step Time Lambda 98970000 1979400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12548e+03 1.18871e+04 2.07349e+01 6.70717e+01 -8.93040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43203e+04 -1.50408e+04 -1.23565e+05 2.98579e+04 -9.37069e+04 Temperature Pressure (bar) Constr. rmsd 2.92432e+02 3.62410e+01 1.92375e-04 DD step 98974999 load imb.: force 22.4% Step Time Lambda 98975000 1979500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09829e+03 1.18780e+04 2.54267e+01 6.50562e+01 -8.91685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39087e+04 -1.49729e+04 -1.22983e+05 3.05978e+04 -9.23854e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 -8.93823e+01 1.87536e-04 DD step 98979999 load imb.: force 22.3% Step Time Lambda 98980000 1979600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04515e+03 1.20313e+04 1.29629e+01 5.63760e+01 -8.91157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37855e+04 -1.50111e+04 -1.22766e+05 3.08555e+04 -9.19109e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 3.89871e+01 2.00753e-04 DD step 98984999 load imb.: force 21.6% Step Time Lambda 98985000 1979700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24816e+03 1.18460e+04 2.80817e+01 7.65942e+01 -8.98249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33608e+04 -1.51081e+04 -1.23095e+05 3.08149e+04 -9.22801e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 -3.27138e+01 2.08622e-04 DD step 98989999 load imb.: force 22.5% Step Time Lambda 98990000 1979800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90674e+03 1.20086e+04 1.17904e+01 7.87530e+01 -8.94271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46630e+04 -1.50886e+04 -1.24173e+05 3.09653e+04 -9.32074e+04 Temperature Pressure (bar) Constr. rmsd 3.03277e+02 6.99918e+01 1.97402e-04 DD step 98994999 load imb.: force 21.7% Step Time Lambda 98995000 1979900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13409e+03 1.19535e+04 9.74980e+00 4.54005e+01 -8.88657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37151e+04 -1.50685e+04 -1.22507e+05 3.05098e+04 -9.19967e+04 Temperature Pressure (bar) Constr. rmsd 2.98817e+02 -2.24793e+01 1.91095e-04 DD step 98999999 load imb.: force 20.5% Step Time Lambda 99000000 1980000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99091e+03 1.17820e+04 3.27480e+01 6.21246e+01 -8.94334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36994e+04 -1.50112e+04 -1.23276e+05 2.99169e+04 -9.33594e+04 Temperature Pressure (bar) Constr. rmsd 2.93009e+02 5.67084e+01 2.01204e-04 DD step 99004999 load imb.: force 22.0% Step Time Lambda 99005000 1980100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00934e+03 1.21360e+04 1.28018e+01 5.74200e+01 -8.92868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42181e+04 -1.51262e+04 -1.23416e+05 3.08118e+04 -9.26037e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 8.22460e+01 2.01385e-04 DD step 99009999 load imb.: force 20.3% Step Time Lambda 99010000 1980200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06221e+03 1.17640e+04 1.61001e+01 6.50388e+01 -8.90417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38228e+04 -1.48159e+04 -1.22773e+05 3.06581e+04 -9.21150e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 1.17075e+02 1.89095e-04 DD step 99014999 load imb.: force 21.1% Step Time Lambda 99015000 1980300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81880e+03 1.18390e+04 2.41450e+01 5.66465e+01 -8.94615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34199e+04 -1.49345e+04 -1.23077e+05 3.06157e+04 -9.24617e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 2.90731e+01 1.97087e-04 DD step 99019999 load imb.: force 22.9% Step Time Lambda 99020000 1980400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92437e+03 1.20797e+04 1.86835e+01 5.13705e+01 -8.87489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44403e+04 -1.49897e+04 -1.23105e+05 3.11516e+04 -9.19532e+04 Temperature Pressure (bar) Constr. rmsd 3.05102e+02 -1.71607e+00 1.94942e-04 DD step 99024999 load imb.: force 24.3% Step Time Lambda 99025000 1980500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03954e+03 1.17714e+04 2.23433e+01 7.40777e+01 -8.95535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41230e+04 -1.50401e+04 -1.23809e+05 3.06619e+04 -9.31472e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 6.57867e+01 2.01043e-04 DD step 99029999 load imb.: force 20.4% Step Time Lambda 99030000 1980600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02122e+03 1.21747e+04 1.99803e+01 5.17015e+01 -8.96134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44100e+04 -1.52776e+04 -1.24033e+05 3.06143e+04 -9.34191e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 -1.27313e-01 1.93228e-04 DD step 99034999 load imb.: force 24.8% Step Time Lambda 99035000 1980700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12986e+03 1.19755e+04 1.60770e+01 5.20172e+01 -8.95783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40971e+04 -1.50293e+04 -1.23531e+05 3.08363e+04 -9.26949e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 5.39891e+01 2.08576e-04 DD step 99039999 load imb.: force 23.1% Step Time Lambda 99040000 1980800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98220e+03 1.21715e+04 2.15461e+01 4.95902e+01 -8.94122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47399e+04 -1.51824e+04 -1.24110e+05 3.06904e+04 -9.34191e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 2.93813e+01 1.93678e-04 DD step 99044999 load imb.: force 20.6% Step Time Lambda 99045000 1980900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96700e+03 1.17839e+04 1.68819e+01 6.65655e+01 -8.88581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34441e+04 -1.48721e+04 -1.22340e+05 3.08143e+04 -9.15256e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -4.30714e+00 1.99824e-04 DD step 99049999 load imb.: force 21.2% Step Time Lambda 99050000 1981000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25269e+03 1.20352e+04 7.73995e+00 5.94001e+01 -8.88352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44595e+04 -1.51684e+04 -1.23108e+05 3.05373e+04 -9.25709e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 4.92414e+01 1.96098e-04 DD step 99054999 load imb.: force 22.0% Step Time Lambda 99055000 1981100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94548e+03 1.20583e+04 8.33047e+00 4.75873e+01 -8.91737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42840e+04 -1.50517e+04 -1.23450e+05 3.04005e+04 -9.30493e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 -2.99133e+01 1.99354e-04 DD step 99059999 load imb.: force 22.3% Step Time Lambda 99060000 1981200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09286e+03 1.19238e+04 2.70949e+01 6.07434e+01 -8.93973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35642e+04 -1.50821e+04 -1.22939e+05 3.03439e+04 -9.25952e+04 Temperature Pressure (bar) Constr. rmsd 2.97191e+02 -7.37541e+01 1.87158e-04 DD step 99064999 load imb.: force 23.4% Step Time Lambda 99065000 1981300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12571e+03 1.18736e+04 1.69183e+01 5.46288e+01 -8.95171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45161e+04 -1.50247e+04 -1.23987e+05 3.07722e+04 -9.32149e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 5.83867e+01 1.99318e-04 DD step 99069999 load imb.: force 25.2% Step Time Lambda 99070000 1981400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95314e+03 1.19639e+04 1.67608e+01 5.22537e+01 -8.95935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42497e+04 -1.51163e+04 -1.23973e+05 3.07538e+04 -9.32195e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 -6.48111e+00 1.95198e-04 DD step 99074999 load imb.: force 23.4% Step Time Lambda 99075000 1981500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00893e+03 1.19744e+04 1.97516e+01 5.32037e+01 -8.92653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43680e+04 -1.50211e+04 -1.23598e+05 3.05619e+04 -9.30362e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 4.62882e+01 2.03409e-04 DD step 99079999 load imb.: force 19.0% Step Time Lambda 99080000 1981600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85899e+03 1.21424e+04 2.59154e+01 6.34239e+01 -8.96825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34517e+04 -1.50195e+04 -1.23063e+05 3.06680e+04 -9.23950e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 -3.98895e+01 1.94649e-04 DD step 99084999 load imb.: force 20.9% Step Time Lambda 99085000 1981700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20442e+03 1.20799e+04 1.60809e+01 5.19731e+01 -8.96335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38436e+04 -1.51139e+04 -1.23239e+05 3.07074e+04 -9.25313e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 -5.37839e+01 1.84076e-04 DD step 99089999 load imb.: force 22.5% Step Time Lambda 99090000 1981800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19196e+03 1.19919e+04 2.12411e+01 5.86117e+01 -8.94636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41718e+04 -1.50488e+04 -1.23421e+05 3.07996e+04 -9.26209e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 -4.35540e+01 2.00833e-04 DD step 99094999 load imb.: force 20.6% Step Time Lambda 99095000 1981900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15318e+03 1.19480e+04 2.08927e+01 4.28801e+01 -8.96244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47035e+04 -1.50704e+04 -1.24233e+05 3.11554e+04 -9.30780e+04 Temperature Pressure (bar) Constr. rmsd 3.05139e+02 5.28598e+01 1.98120e-04 DD step 99099999 load imb.: force 22.5% Step Time Lambda 99100000 1982000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97771e+03 1.19731e+04 1.83393e+01 4.71282e+01 -8.94140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40380e+04 -1.50105e+04 -1.23446e+05 3.08206e+04 -9.26257e+04 Temperature Pressure (bar) Constr. rmsd 3.01860e+02 -8.55336e+01 1.96729e-04 DD step 99104999 load imb.: force 22.2% Step Time Lambda 99105000 1982100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89794e+03 1.20158e+04 1.94139e+01 5.88034e+01 -8.94705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35432e+04 -1.49572e+04 -1.22979e+05 3.02119e+04 -9.27670e+04 Temperature Pressure (bar) Constr. rmsd 2.95899e+02 -6.36562e+01 1.92325e-04 DD step 99109999 load imb.: force 23.3% Step Time Lambda 99110000 1982200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03234e+03 1.20175e+04 7.52658e+00 5.26662e+01 -8.97110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40015e+04 -1.50953e+04 -1.23698e+05 3.06689e+04 -9.30290e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 -4.50993e+01 2.02659e-04 DD step 99114999 load imb.: force 22.7% Step Time Lambda 99115000 1982300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25512e+03 1.17960e+04 6.11405e+00 6.26899e+01 -8.96919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33840e+04 -1.48738e+04 -1.22830e+05 3.04869e+04 -9.23430e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 -1.05283e+02 2.01316e-04 DD step 99119999 load imb.: force 20.7% Step Time Lambda 99120000 1982400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09396e+03 1.18496e+04 1.80797e+01 4.81827e+01 -8.89506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37705e+04 -1.50261e+04 -1.22737e+05 3.07560e+04 -9.19814e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 4.97835e+01 2.09230e-04 DD step 99124999 load imb.: force 22.7% Step Time Lambda 99125000 1982500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03194e+03 1.19347e+04 2.02357e+01 4.99078e+01 -8.93979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41426e+04 -1.49916e+04 -1.23495e+05 3.12610e+04 -9.22343e+04 Temperature Pressure (bar) Constr. rmsd 3.06174e+02 -3.67403e+01 2.00684e-04 DD step 99129999 load imb.: force 22.1% Step Time Lambda 99130000 1982600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88323e+03 1.16445e+04 2.32175e+01 3.52214e+01 -8.89826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42781e+04 -1.51159e+04 -1.23790e+05 3.08633e+04 -9.29271e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 5.67005e+01 2.00388e-04 DD step 99134999 load imb.: force 21.7% Step Time Lambda 99135000 1982700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00788e+03 1.17981e+04 1.39828e+01 7.30986e+01 -8.92484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37600e+04 -1.49239e+04 -1.23039e+05 3.08538e+04 -9.21856e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 1.26730e+02 1.89662e-04 DD step 99139999 load imb.: force 21.4% Step Time Lambda 99140000 1982800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00244e+03 1.17162e+04 1.88282e+01 6.16911e+01 -8.90690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34279e+04 -1.49180e+04 -1.22616e+05 3.06789e+04 -9.19367e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 -9.71327e+00 2.01426e-04 DD step 99144999 load imb.: force 22.0% Step Time Lambda 99145000 1982900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10212e+03 1.17459e+04 2.30386e+01 6.57551e+01 -8.95527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35679e+04 -1.49943e+04 -1.23178e+05 3.11818e+04 -9.19963e+04 Temperature Pressure (bar) Constr. rmsd 3.05398e+02 5.09749e+00 1.98827e-04 DD step 99149999 load imb.: force 22.7% Step Time Lambda 99150000 1983000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11529e+03 1.19057e+04 8.97591e+00 4.73489e+01 -8.92111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37317e+04 -1.49571e+04 -1.22823e+05 3.09607e+04 -9.18620e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 1.05323e+01 1.99773e-04 DD step 99154999 load imb.: force 20.3% Step Time Lambda 99155000 1983100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11311e+03 1.19192e+04 2.30618e+01 5.65428e+01 -8.94524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39061e+04 -1.51331e+04 -1.23380e+05 3.07069e+04 -9.26728e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -3.22611e+01 1.98626e-04 DD step 99159999 load imb.: force 23.6% Step Time Lambda 99160000 1983200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92688e+03 1.19496e+04 8.08880e+00 6.76240e+01 -8.89252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40416e+04 -1.50711e+04 -1.23086e+05 3.07389e+04 -9.23469e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 6.23408e+00 2.06202e-04 DD step 99164999 load imb.: force 21.9% Step Time Lambda 99165000 1983300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25671e+03 1.19594e+04 1.31644e+01 6.28495e+01 -8.95285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35684e+04 -1.50120e+04 -1.22817e+05 3.03921e+04 -9.24247e+04 Temperature Pressure (bar) Constr. rmsd 2.97663e+02 -2.77513e+01 1.94471e-04 DD step 99169999 load imb.: force 22.5% Step Time Lambda 99170000 1983400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04231e+03 1.20573e+04 1.41431e+01 5.99121e+01 -8.91844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41614e+04 -1.51040e+04 -1.23276e+05 3.04317e+04 -9.28445e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -5.70643e+01 2.07198e-04 DD step 99174999 load imb.: force 21.3% Step Time Lambda 99175000 1983500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84613e+03 1.17131e+04 1.15714e+01 8.45870e+01 -8.91171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40279e+04 -1.49826e+04 -1.23472e+05 3.05854e+04 -9.28868e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -6.03662e+01 1.92920e-04 Writing checkpoint, step 99175645 at Fri Apr 3 21:55:48 2015 DD step 99179999 load imb.: force 23.3% Step Time Lambda 99180000 1983600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07698e+03 1.19008e+04 2.10824e+01 8.77520e+01 -8.94343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37120e+04 -1.50092e+04 -1.23069e+05 3.02670e+04 -9.28020e+04 Temperature Pressure (bar) Constr. rmsd 2.96438e+02 -9.64350e+00 1.98126e-04 DD step 99184999 load imb.: force 21.8% Step Time Lambda 99185000 1983700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06728e+03 1.18552e+04 2.00620e+01 7.48170e+01 -8.97582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35294e+04 -1.48740e+04 -1.23144e+05 3.10467e+04 -9.20974e+04 Temperature Pressure (bar) Constr. rmsd 3.04075e+02 1.09453e+02 2.02990e-04 DD step 99189999 load imb.: force 20.3% Step Time Lambda 99190000 1983800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94465e+03 1.20257e+04 1.90140e+01 6.06264e+01 -8.91659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40422e+04 -1.49969e+04 -1.23155e+05 3.10794e+04 -9.20756e+04 Temperature Pressure (bar) Constr. rmsd 3.04395e+02 5.78001e+01 1.98768e-04 DD step 99194999 load imb.: force 23.8% Step Time Lambda 99195000 1983900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05364e+03 1.15888e+04 2.17619e+01 5.79435e+01 -8.98391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38274e+04 -1.49466e+04 -1.23891e+05 3.06008e+04 -9.32901e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 2.82370e+01 1.97282e-04 DD step 99199999 load imb.: force 24.6% Step Time Lambda 99200000 1984000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89488e+03 1.18265e+04 1.80441e+01 4.90569e+01 -8.88817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41644e+04 -1.49257e+04 -1.23183e+05 3.07760e+04 -9.24072e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -8.43593e+00 2.07862e-04 DD step 99204999 load imb.: force 22.6% Step Time Lambda 99205000 1984100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02833e+03 1.20431e+04 2.71027e+01 4.34889e+01 -8.89985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41387e+04 -1.50733e+04 -1.23068e+05 3.10708e+04 -9.19976e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 3.21747e+01 2.00285e-04 DD step 99209999 load imb.: force 20.9% Step Time Lambda 99210000 1984200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99752e+03 1.19874e+04 1.91401e+01 4.98446e+01 -8.91819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47655e+04 -1.49482e+04 -1.23842e+05 3.10619e+04 -9.27798e+04 Temperature Pressure (bar) Constr. rmsd 3.04224e+02 -2.28886e+01 2.10783e-04 DD step 99214999 load imb.: force 22.2% Step Time Lambda 99215000 1984300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09680e+03 1.16274e+04 1.27820e+01 8.83707e+01 -8.98591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35161e+04 -1.49391e+04 -1.23489e+05 3.06586e+04 -9.28302e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 4.61424e+01 2.06848e-04 DD step 99219999 load imb.: force 22.2% Step Time Lambda 99220000 1984400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96607e+03 1.16563e+04 1.61520e+01 7.06425e+01 -8.89393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40496e+04 -1.48828e+04 -1.23163e+05 3.09033e+04 -9.22593e+04 Temperature Pressure (bar) Constr. rmsd 3.02670e+02 5.37645e+01 1.99848e-04 DD step 99224999 load imb.: force 22.0% Step Time Lambda 99225000 1984500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99412e+03 1.18829e+04 1.39260e+01 5.97023e+01 -8.86407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.50097e+04 -1.23062e+05 3.10891e+04 -9.19725e+04 Temperature Pressure (bar) Constr. rmsd 3.04490e+02 1.86557e+01 2.00363e-04 DD step 99229999 load imb.: force 22.0% Step Time Lambda 99230000 1984600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92526e+03 1.19644e+04 1.21022e+01 4.05758e+01 -8.90751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38057e+04 -1.49965e+04 -1.22935e+05 3.07317e+04 -9.22034e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 -1.01146e+02 1.91246e-04 DD step 99234999 load imb.: force 20.4% Step Time Lambda 99235000 1984700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05494e+03 1.19850e+04 1.18868e+01 7.93793e+01 -8.91202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43648e+04 -1.50747e+04 -1.23428e+05 3.07350e+04 -9.26935e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -2.38170e+01 1.99550e-04 DD step 99239999 load imb.: force 20.0% Step Time Lambda 99240000 1984800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21780e+03 1.18166e+04 1.00007e+01 7.60306e+01 -8.88855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39790e+04 -1.51631e+04 -1.22907e+05 3.11734e+04 -9.17339e+04 Temperature Pressure (bar) Constr. rmsd 3.05315e+02 1.39580e+01 1.89684e-04 DD step 99244999 load imb.: force 24.7% Step Time Lambda 99245000 1984900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06812e+03 1.19681e+04 1.89090e+01 4.01160e+01 -8.89303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39028e+04 -1.51526e+04 -1.22890e+05 3.11630e+04 -9.17275e+04 Temperature Pressure (bar) Constr. rmsd 3.05214e+02 1.33567e+01 2.02534e-04 DD step 99249999 load imb.: force 22.5% Step Time Lambda 99250000 1985000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15943e+03 1.21732e+04 8.83449e+00 3.66214e+01 -8.87393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45398e+04 -1.51626e+04 -1.23064e+05 3.11501e+04 -9.19135e+04 Temperature Pressure (bar) Constr. rmsd 3.05088e+02 6.03130e+01 1.93808e-04 DD step 99254999 load imb.: force 19.5% Step Time Lambda 99255000 1985100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94578e+03 1.19524e+04 2.57669e+01 4.67233e+01 -8.91234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38640e+04 -1.49099e+04 -1.22927e+05 3.04360e+04 -9.24906e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 5.97355e+01 2.00288e-04 DD step 99259999 load imb.: force 27.0% Step Time Lambda 99260000 1985200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96633e+03 1.18402e+04 1.78550e+01 5.27703e+01 -8.90289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34116e+04 -1.49953e+04 -1.22559e+05 3.04839e+04 -9.20747e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 7.94190e+00 1.88776e-04 DD step 99264999 load imb.: force 21.4% Step Time Lambda 99265000 1985300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06871e+03 1.19707e+04 1.78064e+01 7.25036e+01 -8.92502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40974e+04 -1.50434e+04 -1.23261e+05 3.08771e+04 -9.23843e+04 Temperature Pressure (bar) Constr. rmsd 3.02414e+02 8.62426e+00 1.90406e-04 DD step 99269999 load imb.: force 23.3% Step Time Lambda 99270000 1985400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97131e+03 1.18248e+04 1.59088e+01 7.49603e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36578e+04 -1.49872e+04 -1.23038e+05 3.04383e+04 -9.25997e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 -3.29600e+01 1.90731e-04 DD step 99274999 load imb.: force 23.8% Step Time Lambda 99275000 1985500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19751e+03 1.16091e+04 1.33927e+01 4.78417e+01 -8.90402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31248e+04 -1.48836e+04 -1.22181e+05 3.10284e+04 -9.11523e+04 Temperature Pressure (bar) Constr. rmsd 3.03896e+02 -2.34381e+01 2.11742e-04 DD step 99279999 load imb.: force 22.2% Step Time Lambda 99280000 1985600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17758e+03 1.19811e+04 1.84058e+01 5.84474e+01 -8.89831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47922e+04 -1.53426e+04 -1.23882e+05 3.06185e+04 -9.32639e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 -4.00012e+01 1.90446e-04 DD step 99284999 load imb.: force 20.8% Step Time Lambda 99285000 1985700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08471e+03 1.19819e+04 3.01245e+01 6.38124e+01 -8.93936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33232e+04 -1.50658e+04 -1.22622e+05 3.04255e+04 -9.21965e+04 Temperature Pressure (bar) Constr. rmsd 2.97991e+02 4.89735e+01 1.98724e-04 DD step 99289999 load imb.: force 22.6% Step Time Lambda 99290000 1985800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12132e+03 1.18187e+04 1.43620e+01 5.59858e+01 -9.00997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38549e+04 -1.49771e+04 -1.23921e+05 3.09784e+04 -9.29430e+04 Temperature Pressure (bar) Constr. rmsd 3.03405e+02 -3.23084e+01 1.90374e-04 DD step 99294999 load imb.: force 19.7% Step Time Lambda 99295000 1985900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81607e+03 1.18680e+04 1.28932e+01 5.50637e+01 -8.99459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38192e+04 -1.49920e+04 -1.24005e+05 3.12494e+04 -9.27556e+04 Temperature Pressure (bar) Constr. rmsd 3.06060e+02 -6.60010e+01 1.98831e-04 DD step 99299999 load imb.: force 22.8% Step Time Lambda 99300000 1986000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31275e+03 1.18340e+04 3.69898e+01 6.92512e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40331e+04 -1.51148e+04 -1.23145e+05 3.09409e+04 -9.22037e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 1.87739e+01 1.90507e-04 DD step 99304999 load imb.: force 22.8% Step Time Lambda 99305000 1986100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96658e+03 1.19361e+04 1.64296e+01 6.59154e+01 -8.94993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38913e+04 -1.49466e+04 -1.23352e+05 3.05957e+04 -9.27565e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 1.11047e+02 2.11260e-04 DD step 99309999 load imb.: force 21.4% Step Time Lambda 99310000 1986200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11202e+03 1.17089e+04 2.52711e+01 6.73422e+01 -8.93384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37668e+04 -1.51054e+04 -1.23297e+05 3.03449e+04 -9.29522e+04 Temperature Pressure (bar) Constr. rmsd 2.97201e+02 -1.48561e+01 1.89814e-04 DD step 99314999 load imb.: force 19.7% Step Time Lambda 99315000 1986300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97048e+03 1.20356e+04 1.11944e+01 5.03816e+01 -8.91456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41680e+04 -1.51473e+04 -1.23393e+05 3.08293e+04 -9.25639e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 -1.01671e+02 2.06219e-04 DD step 99319999 load imb.: force 20.7% Step Time Lambda 99320000 1986400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07354e+03 1.18120e+04 1.20286e+01 5.73871e+01 -8.97362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38470e+04 -1.50442e+04 -1.23672e+05 3.07600e+04 -9.29124e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 -3.23904e+01 1.94467e-04 DD step 99324999 load imb.: force 23.0% Step Time Lambda 99325000 1986500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96214e+03 1.17889e+04 2.41788e+01 6.84343e+01 -8.91247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41335e+04 -1.48257e+04 -1.23240e+05 3.07454e+04 -9.24949e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 8.28291e+01 1.95166e-04 DD step 99329999 load imb.: force 22.3% Step Time Lambda 99330000 1986600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94725e+03 1.17607e+04 1.65098e+01 5.95281e+01 -8.94577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36619e+04 -1.49217e+04 -1.23257e+05 3.03399e+04 -9.29174e+04 Temperature Pressure (bar) Constr. rmsd 2.97152e+02 -4.17539e+01 1.93009e-04 DD step 99334999 load imb.: force 23.2% Step Time Lambda 99335000 1986700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13531e+03 1.16004e+04 1.39297e+01 5.59161e+01 -8.94677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38742e+04 -1.50219e+04 -1.23558e+05 3.06321e+04 -9.29261e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 3.38812e+00 1.95661e-04 DD step 99339999 load imb.: force 19.9% Step Time Lambda 99340000 1986800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02982e+03 1.19247e+04 1.88881e+01 4.64663e+01 -8.92770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45230e+04 -1.51761e+04 -1.23956e+05 3.07140e+04 -9.32423e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -3.84897e+01 2.04879e-04 DD step 99344999 load imb.: force 21.5% Step Time Lambda 99345000 1986900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91689e+03 1.21372e+04 1.08969e+01 5.30459e+01 -8.90633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40824e+04 -1.50310e+04 -1.23059e+05 3.06141e+04 -9.24446e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -3.36014e+01 1.87588e-04 DD step 99349999 load imb.: force 23.5% Step Time Lambda 99350000 1987000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16539e+03 1.22245e+04 1.85480e+01 5.63408e+01 -8.94951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44320e+04 -1.52000e+04 -1.23662e+05 3.08891e+04 -9.27733e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 6.61718e+01 1.90101e-04 DD step 99354999 load imb.: force 23.3% Step Time Lambda 99355000 1987100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28021e+03 1.19603e+04 2.67884e+01 5.67945e+01 -8.95051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33813e+04 -1.51252e+04 -1.22687e+05 3.07645e+04 -9.19230e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 5.43828e+00 1.90323e-04 DD step 99359999 load imb.: force 21.8% Step Time Lambda 99360000 1987200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16858e+03 1.19328e+04 1.72363e+01 6.43390e+01 -8.92390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36051e+04 -1.49460e+04 -1.22607e+05 3.01985e+04 -9.24086e+04 Temperature Pressure (bar) Constr. rmsd 2.95768e+02 -7.28146e+01 1.78633e-04 DD step 99364999 load imb.: force 26.6% Step Time Lambda 99365000 1987300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09015e+03 1.20474e+04 2.07848e+01 6.59244e+01 -8.91636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40551e+04 -1.50404e+04 -1.23035e+05 3.05603e+04 -9.24745e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 -8.14473e+01 1.83774e-04 DD step 99369999 load imb.: force 22.3% Step Time Lambda 99370000 1987400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25292e+03 1.19144e+04 2.05955e+01 5.50563e+01 -8.93988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42767e+04 -1.50363e+04 -1.23469e+05 3.06676e+04 -9.28013e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 -3.65046e+01 1.90021e-04 DD step 99374999 load imb.: force 20.5% Step Time Lambda 99375000 1987500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98689e+03 1.20254e+04 1.41502e+01 6.60709e+01 -8.86177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45419e+04 -1.51084e+04 -1.23176e+05 3.04261e+04 -9.27494e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 -3.04122e+01 1.86774e-04 DD step 99379999 load imb.: force 19.7% Step Time Lambda 99380000 1987600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96887e+03 1.19265e+04 1.95172e+01 6.75924e+01 -8.94684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41228e+04 -1.50737e+04 -1.23682e+05 3.08668e+04 -9.28157e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 -1.08850e+01 1.93001e-04 DD step 99384999 load imb.: force 24.8% Step Time Lambda 99385000 1987700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96972e+03 1.21288e+04 1.53425e+01 6.97965e+01 -8.90102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43609e+04 -1.50963e+04 -1.23284e+05 3.02222e+04 -9.30616e+04 Temperature Pressure (bar) Constr. rmsd 2.95999e+02 -1.44931e+01 1.85159e-04 DD step 99389999 load imb.: force 20.2% Step Time Lambda 99390000 1987800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32796e+03 1.19182e+04 1.25208e+01 8.30001e+01 -8.91824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42001e+04 -1.51381e+04 -1.23179e+05 3.07782e+04 -9.24006e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 2.26361e+01 2.06383e-04 DD step 99394999 load imb.: force 22.1% Step Time Lambda 99395000 1987900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07362e+03 1.17362e+04 2.47523e+01 5.50496e+01 -8.95009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34334e+04 -1.48433e+04 -1.22888e+05 3.04182e+04 -9.24698e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 -5.15230e+01 1.86190e-04 DD step 99399999 load imb.: force 21.9% Step Time Lambda 99400000 1988000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09487e+03 1.18752e+04 1.48974e+01 4.35807e+01 -8.93056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45117e+04 -1.50798e+04 -1.23868e+05 3.04960e+04 -9.33725e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 5.42838e+01 1.91940e-04 DD step 99404999 load imb.: force 22.9% Step Time Lambda 99405000 1988100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11989e+03 1.19439e+04 9.60905e+00 5.70661e+01 -8.94211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41614e+04 -1.51593e+04 -1.23611e+05 3.03537e+04 -9.32576e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 -2.27527e+01 1.98034e-04 DD step 99409999 load imb.: force 20.9% Step Time Lambda 99410000 1988200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14472e+03 1.18055e+04 1.52184e+01 5.97989e+01 -8.86692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35909e+04 -1.49388e+04 -1.22174e+05 3.04501e+04 -9.17234e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 1.94542e+01 2.02076e-04 DD step 99414999 load imb.: force 22.4% Step Time Lambda 99415000 1988300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06362e+03 1.20349e+04 1.06471e+01 6.95593e+01 -8.87306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38368e+04 -1.49210e+04 -1.22310e+05 3.06747e+04 -9.16349e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -6.45722e+01 2.18287e-04 DD step 99419999 load imb.: force 19.9% Step Time Lambda 99420000 1988400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08799e+03 1.19512e+04 1.45857e+01 5.39901e+01 -8.91234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37977e+04 -1.51747e+04 -1.22988e+05 3.05893e+04 -9.23988e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 -5.06931e+00 1.88479e-04 DD step 99424999 load imb.: force 18.5% Step Time Lambda 99425000 1988500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16091e+03 1.19742e+04 1.80269e+01 5.66561e+01 -8.92823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35868e+04 -1.51743e+04 -1.22834e+05 3.00849e+04 -9.27487e+04 Temperature Pressure (bar) Constr. rmsd 2.94655e+02 3.85284e+01 1.98207e-04 DD step 99429999 load imb.: force 22.0% Step Time Lambda 99430000 1988600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11567e+03 1.20545e+04 2.35724e+01 6.93824e+01 -8.90465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39988e+04 -1.49982e+04 -1.22780e+05 3.08358e+04 -9.19446e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 9.67997e+01 1.97478e-04 DD step 99434999 load imb.: force 23.6% Step Time Lambda 99435000 1988700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05053e+03 1.18666e+04 1.87487e+01 5.08860e+01 -8.86886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38536e+04 -1.50827e+04 -1.22638e+05 3.05404e+04 -9.20978e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 -4.31557e+01 1.97271e-04 DD step 99439999 load imb.: force 20.2% Step Time Lambda 99440000 1988800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13695e+03 1.19875e+04 1.41880e+01 5.67431e+01 -8.92414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44857e+04 -1.51273e+04 -1.23659e+05 3.02992e+04 -9.33598e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 6.26467e+01 1.99408e-04 DD step 99444999 load imb.: force 24.7% Step Time Lambda 99445000 1988900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93963e+03 1.19070e+04 1.84260e+01 4.72196e+01 -8.95050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43042e+04 -1.50907e+04 -1.23988e+05 3.05722e+04 -9.34155e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 -7.96143e+01 2.01999e-04 DD step 99449999 load imb.: force 22.9% Step Time Lambda 99450000 1989000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96890e+03 1.17348e+04 1.90815e+01 5.29526e+01 -8.94040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40125e+04 -1.50328e+04 -1.23674e+05 3.04435e+04 -9.32302e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 -2.10340e+01 1.97472e-04 DD step 99454999 load imb.: force 22.1% Step Time Lambda 99455000 1989100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10515e+03 1.18265e+04 1.71182e+01 9.25312e+01 -8.91684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42259e+04 -1.49520e+04 -1.23305e+05 3.07510e+04 -9.25540e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 6.67303e+01 2.02529e-04 DD step 99459999 load imb.: force 22.8% Step Time Lambda 99460000 1989200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93518e+03 1.19110e+04 2.58979e+01 5.05105e+01 -8.88267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38286e+04 -1.50178e+04 -1.22751e+05 3.04035e+04 -9.23470e+04 Temperature Pressure (bar) Constr. rmsd 2.97775e+02 -7.71154e+00 1.94894e-04 DD step 99464999 load imb.: force 23.4% Step Time Lambda 99465000 1989300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93466e+03 1.18729e+04 1.32090e+01 5.74979e+01 -8.93913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39932e+04 -1.49778e+04 -1.23484e+05 3.05175e+04 -9.29665e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -8.02072e+01 1.89287e-04 DD step 99469999 load imb.: force 23.4% Step Time Lambda 99470000 1989400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02204e+03 1.20164e+04 2.25412e+01 5.28743e+01 -8.93153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38298e+04 -1.50329e+04 -1.23064e+05 3.09827e+04 -9.20815e+04 Temperature Pressure (bar) Constr. rmsd 3.03448e+02 5.71689e+01 1.99974e-04 DD step 99474999 load imb.: force 20.7% Step Time Lambda 99475000 1989500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24190e+03 1.17598e+04 2.39539e+01 6.14436e+01 -8.98306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35481e+04 -1.49413e+04 -1.23233e+05 3.07017e+04 -9.25311e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 -5.07259e+01 2.00010e-04 DD step 99479999 load imb.: force 19.6% Step Time Lambda 99480000 1989600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20669e+03 1.17199e+04 1.73488e+01 7.97571e+01 -8.96109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37657e+04 -1.50484e+04 -1.23401e+05 3.05926e+04 -9.28087e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 4.82966e+01 1.93627e-04 DD step 99484999 load imb.: force 20.0% Step Time Lambda 99485000 1989700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06247e+03 1.17338e+04 1.91466e+01 4.77199e+01 -8.97063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32429e+04 -1.48379e+04 -1.22924e+05 3.06782e+04 -9.22457e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 -7.14550e+01 2.02714e-04 DD step 99489999 load imb.: force 23.7% Step Time Lambda 99490000 1989800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11716e+03 1.20421e+04 1.17622e+01 7.60611e+01 -8.91408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41956e+04 -1.50997e+04 -1.23189e+05 3.07995e+04 -9.23897e+04 Temperature Pressure (bar) Constr. rmsd 3.01653e+02 -1.20361e+01 2.02273e-04 DD step 99494999 load imb.: force 19.4% Step Time Lambda 99495000 1989900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29642e+03 1.20221e+04 2.84185e+01 6.61078e+01 -8.94363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39887e+04 -1.51617e+04 -1.23174e+05 3.09141e+04 -9.22596e+04 Temperature Pressure (bar) Constr. rmsd 3.02776e+02 1.75171e+01 2.01348e-04 DD step 99499999 load imb.: force 21.7% Step Time Lambda 99500000 1990000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17800e+03 1.20953e+04 2.51236e+01 4.83059e+01 -8.89518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46824e+04 -1.51710e+04 -1.23458e+05 3.04821e+04 -9.29762e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 2.03287e+02 2.05603e-04 DD step 99504999 load imb.: force 22.8% Step Time Lambda 99505000 1990100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13424e+03 1.17441e+04 1.96615e+01 7.57592e+01 -8.91066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44640e+04 -1.50636e+04 -1.23661e+05 3.02769e+04 -9.33836e+04 Temperature Pressure (bar) Constr. rmsd 2.96535e+02 -4.38648e+01 1.92682e-04 DD step 99509999 load imb.: force 20.1% Step Time Lambda 99510000 1990200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95190e+03 1.19308e+04 1.56831e+01 5.89035e+01 -8.87792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39648e+04 -1.49279e+04 -1.22715e+05 3.07051e+04 -9.20095e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 8.53905e+00 2.01760e-04 DD step 99514999 load imb.: force 22.5% Step Time Lambda 99515000 1990300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11086e+03 1.19863e+04 3.17808e+01 6.73733e+01 -8.92765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39982e+04 -1.51869e+04 -1.23265e+05 3.05518e+04 -9.27136e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 -3.16508e+01 2.03909e-04 DD step 99519999 load imb.: force 22.1% Step Time Lambda 99520000 1990400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92577e+03 1.17181e+04 1.98847e+01 6.28339e+01 -8.95256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39875e+04 -1.48957e+04 -1.23682e+05 2.99167e+04 -9.37655e+04 Temperature Pressure (bar) Constr. rmsd 2.93008e+02 3.72751e+01 1.91279e-04 DD step 99524999 load imb.: force 22.3% Step Time Lambda 99525000 1990500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17322e+03 1.15843e+04 9.23403e+00 4.60173e+01 -8.96102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35242e+04 -1.50229e+04 -1.23345e+05 3.10828e+04 -9.22618e+04 Temperature Pressure (bar) Constr. rmsd 3.04428e+02 -2.97547e+00 2.09529e-04 DD step 99529999 load imb.: force 22.1% Step Time Lambda 99530000 1990600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06643e+03 1.20736e+04 1.37003e+01 6.00601e+01 -8.92344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42853e+04 -1.49844e+04 -1.23290e+05 3.01865e+04 -9.31038e+04 Temperature Pressure (bar) Constr. rmsd 2.95650e+02 2.86672e+01 1.95340e-04 DD step 99534999 load imb.: force 25.5% Step Time Lambda 99535000 1990700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82760e+03 1.20352e+04 2.74002e+01 4.46962e+01 -8.85371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39206e+04 -1.49806e+04 -1.22503e+05 3.06046e+04 -9.18987e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 -7.47686e+01 1.93430e-04 DD step 99539999 load imb.: force 20.6% Step Time Lambda 99540000 1990800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95073e+03 1.18065e+04 2.12626e+01 3.79661e+01 -8.90829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40308e+04 -1.50618e+04 -1.23359e+05 3.08506e+04 -9.25086e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 9.83188e+01 1.93701e-04 DD step 99544999 load imb.: force 21.3% Step Time Lambda 99545000 1990900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96682e+03 1.18912e+04 1.82167e+01 6.74847e+01 -8.91124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38993e+04 -1.50108e+04 -1.23079e+05 3.08187e+04 -9.22602e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 -9.94512e+00 1.90380e-04 DD step 99549999 load imb.: force 21.6% Step Time Lambda 99550000 1991000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06691e+03 1.19592e+04 1.42632e+01 6.13954e+01 -8.92963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44432e+04 -1.51053e+04 -1.23743e+05 3.05179e+04 -9.32252e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 8.30413e+01 1.94400e-04 DD step 99554999 load imb.: force 22.4% Step Time Lambda 99555000 1991100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74584e+03 1.18231e+04 1.54659e+01 6.12534e+01 -8.94955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38946e+04 -1.47741e+04 -1.23519e+05 3.06995e+04 -9.28190e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -1.12065e+02 1.94131e-04 DD step 99559999 load imb.: force 25.5% Step Time Lambda 99560000 1991200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13146e+03 1.19863e+04 2.12744e+01 7.10241e+01 -8.95492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43035e+04 -1.52110e+04 -1.23854e+05 3.04142e+04 -9.34394e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 7.90917e+01 2.05538e-04 DD step 99564999 load imb.: force 25.3% Step Time Lambda 99565000 1991300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94568e+03 1.19130e+04 2.47722e+01 7.82717e+01 -8.91756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42464e+04 -1.49767e+04 -1.23437e+05 3.06690e+04 -9.27679e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 2.99137e+01 1.84490e-04 DD step 99569999 load imb.: force 20.6% Step Time Lambda 99570000 1991400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01981e+03 1.17651e+04 1.98852e+01 6.08966e+01 -8.92387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33018e+04 -1.49871e+04 -1.22662e+05 3.07390e+04 -9.19229e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 -7.70584e+01 2.03337e-04 DD step 99574999 load imb.: force 23.2% Step Time Lambda 99575000 1991500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14889e+03 1.20028e+04 2.18393e+01 5.25866e+01 -8.91396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40555e+04 -1.51281e+04 -1.23097e+05 3.09098e+04 -9.21873e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 -3.30932e+01 1.97917e-04 DD step 99579999 load imb.: force 22.8% Step Time Lambda 99580000 1991600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12600e+03 1.19076e+04 1.05094e+01 5.20984e+01 -8.95655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37274e+04 -1.49838e+04 -1.23180e+05 3.04947e+04 -9.26858e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 9.61229e+00 1.84227e-04 DD step 99584999 load imb.: force 18.2% Step Time Lambda 99585000 1991700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18531e+03 1.17415e+04 3.00501e+01 7.87326e+01 -8.94490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42142e+04 -1.50297e+04 -1.23657e+05 3.04906e+04 -9.31668e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 1.73649e-01 1.95424e-04 DD step 99589999 load imb.: force 24.0% Step Time Lambda 99590000 1991800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92515e+03 1.18317e+04 1.83350e+01 4.33282e+01 -8.93331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35344e+04 -1.49336e+04 -1.22983e+05 3.07693e+04 -9.22134e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 1.85313e+01 2.07424e-04 DD step 99594999 load imb.: force 21.0% Step Time Lambda 99595000 1991900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19601e+03 1.17392e+04 8.67803e+00 4.83666e+01 -8.93907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40468e+04 -1.50901e+04 -1.23535e+05 3.03321e+04 -9.32032e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 7.54547e+00 1.94991e-04 DD step 99599999 load imb.: force 23.0% Step Time Lambda 99600000 1992000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02003e+03 1.18726e+04 1.25119e+01 6.30738e+01 -8.94494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43850e+04 -1.50561e+04 -1.23922e+05 3.04315e+04 -9.34909e+04 Temperature Pressure (bar) Constr. rmsd 2.98049e+02 9.96990e+00 2.03584e-04 DD step 99604999 load imb.: force 22.3% Step Time Lambda 99605000 1992100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96155e+03 1.18748e+04 1.98440e+01 6.91714e+01 -8.98363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39212e+04 -1.50650e+04 -1.23897e+05 3.02663e+04 -9.36308e+04 Temperature Pressure (bar) Constr. rmsd 2.96432e+02 -8.55862e+01 2.00223e-04 DD step 99609999 load imb.: force 23.3% Step Time Lambda 99610000 1992200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01732e+03 1.21181e+04 1.85266e+01 4.91643e+01 -8.91304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52748e+04 -1.52765e+04 -1.24479e+05 3.07857e+04 -9.36928e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 -4.61436e+01 2.10264e-04 DD step 99614999 load imb.: force 22.9% Step Time Lambda 99615000 1992300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12777e+03 1.17205e+04 2.40993e+01 5.23538e+01 -9.00537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34531e+04 -1.50042e+04 -1.23586e+05 3.11007e+04 -9.24856e+04 Temperature Pressure (bar) Constr. rmsd 3.04604e+02 2.34142e+01 2.16954e-04 DD step 99619999 load imb.: force 21.8% Step Time Lambda 99620000 1992400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24721e+03 1.19384e+04 1.78660e+01 4.99076e+01 -8.92374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42694e+04 -1.51528e+04 -1.23406e+05 3.05271e+04 -9.28792e+04 Temperature Pressure (bar) Constr. rmsd 2.98986e+02 -6.25779e+01 1.92298e-04 DD step 99624999 load imb.: force 21.3% Step Time Lambda 99625000 1992500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99674e+03 1.18095e+04 1.70938e+01 6.17584e+01 -8.94252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34904e+04 -1.48902e+04 -1.22921e+05 3.04154e+04 -9.25053e+04 Temperature Pressure (bar) Constr. rmsd 2.97892e+02 -2.16322e+01 1.99004e-04 DD step 99629999 load imb.: force 20.9% Step Time Lambda 99630000 1992600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27409e+03 1.19429e+04 1.40290e+01 5.80517e+01 -8.96088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38215e+04 -1.50696e+04 -1.23211e+05 3.10367e+04 -9.21742e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 5.97997e+00 1.97351e-04 Writing checkpoint, step 99632575 at Fri Apr 3 22:10:48 2015 DD step 99634999 load imb.: force 19.6% Step Time Lambda 99635000 1992700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96378e+03 1.19707e+04 1.21219e+01 7.92611e+01 -8.89486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43348e+04 -1.52462e+04 -1.23504e+05 3.03083e+04 -9.31955e+04 Temperature Pressure (bar) Constr. rmsd 2.96842e+02 3.25905e+01 2.06214e-04 DD step 99639999 load imb.: force 21.5% Step Time Lambda 99640000 1992800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12336e+03 1.18314e+04 1.31816e+01 5.75826e+01 -8.91990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38071e+04 -1.51437e+04 -1.23124e+05 3.03501e+04 -9.27741e+04 Temperature Pressure (bar) Constr. rmsd 2.97252e+02 1.98775e+01 1.91091e-04 DD step 99644999 load imb.: force 20.3% Step Time Lambda 99645000 1992900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00132e+03 1.19324e+04 1.99461e+01 6.32443e+01 -8.92196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37214e+04 -1.49651e+04 -1.22889e+05 3.07864e+04 -9.21029e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 1.46650e+01 2.03865e-04 DD step 99649999 load imb.: force 26.7% Step Time Lambda 99650000 1993000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90899e+03 1.18191e+04 2.79788e+01 6.06509e+01 -8.93553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38070e+04 -1.49244e+04 -1.23270e+05 3.06432e+04 -9.26268e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 2.59431e+01 1.99593e-04 DD step 99654999 load imb.: force 22.3% Step Time Lambda 99655000 1993100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21826e+03 1.18059e+04 1.04249e+01 7.20588e+01 -8.89614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38819e+04 -1.50156e+04 -1.22752e+05 3.07753e+04 -9.19770e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 2.47007e+01 1.96138e-04 DD step 99659999 load imb.: force 22.9% Step Time Lambda 99660000 1993200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16669e+03 1.19324e+04 1.83088e+01 5.83903e+01 -8.93421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45762e+04 -1.50383e+04 -1.23781e+05 3.03456e+04 -9.34351e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 3.46607e+01 1.87281e-04 DD step 99664999 load imb.: force 20.8% Step Time Lambda 99665000 1993300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03641e+03 1.18591e+04 2.37433e+01 6.70934e+01 -8.88874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39304e+04 -1.49530e+04 -1.22784e+05 3.01688e+04 -9.26157e+04 Temperature Pressure (bar) Constr. rmsd 2.95477e+02 -1.71117e+02 1.93668e-04 DD step 99669999 load imb.: force 21.1% Step Time Lambda 99670000 1993400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10763e+03 1.20338e+04 1.57824e+01 7.67228e+01 -8.97004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33767e+04 -1.49716e+04 -1.22815e+05 3.07140e+04 -9.21008e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -9.28731e+01 2.11165e-04 DD step 99674999 load imb.: force 22.0% Step Time Lambda 99675000 1993500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27680e+03 1.16811e+04 2.99158e+01 4.53779e+01 -8.92655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35229e+04 -1.49699e+04 -1.22725e+05 3.03273e+04 -9.23978e+04 Temperature Pressure (bar) Constr. rmsd 2.97029e+02 -5.10990e+01 1.86318e-04 DD step 99679999 load imb.: force 23.7% Step Time Lambda 99680000 1993600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25912e+03 1.19111e+04 1.50605e+01 5.67577e+01 -8.90592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.51536e+04 -1.23123e+05 3.08382e+04 -9.22850e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 -3.31825e+00 2.05272e-04 DD step 99684999 load imb.: force 24.1% Step Time Lambda 99685000 1993700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04370e+03 1.18048e+04 1.58536e+01 7.07192e+01 -8.91170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40698e+04 -1.49218e+04 -1.23173e+05 3.02043e+04 -9.29691e+04 Temperature Pressure (bar) Constr. rmsd 2.95824e+02 7.00869e+00 1.92004e-04 DD step 99689999 load imb.: force 24.7% Step Time Lambda 99690000 1993800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85428e+03 1.19818e+04 1.21926e+01 7.11812e+01 -8.93205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42792e+04 -1.50054e+04 -1.23686e+05 3.04857e+04 -9.31999e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 2.17863e+01 1.94956e-04 DD step 99694999 load imb.: force 24.2% Step Time Lambda 99695000 1993900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05242e+03 1.17638e+04 1.85152e+01 5.99558e+01 -8.92953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42970e+04 -1.49740e+04 -1.23672e+05 3.05360e+04 -9.31357e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 -1.06796e+01 2.11158e-04 DD step 99699999 load imb.: force 21.3% Step Time Lambda 99700000 1994000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10033e+03 1.18359e+04 2.73745e+01 8.67822e+01 -8.99719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37797e+04 -1.50304e+04 -1.23732e+05 3.08819e+04 -9.28496e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 -5.29408e+01 1.92767e-04 DD step 99704999 load imb.: force 20.9% Step Time Lambda 99705000 1994100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97086e+03 1.19674e+04 1.80591e+01 3.11331e+01 -8.90054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35811e+04 -1.49724e+04 -1.22571e+05 3.06773e+04 -9.18942e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 -4.71750e+01 2.00265e-04 DD step 99709999 load imb.: force 19.6% Step Time Lambda 99710000 1994200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92451e+03 1.17772e+04 1.78644e+01 5.44545e+01 -8.92955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42143e+04 -1.49198e+04 -1.23656e+05 3.10361e+04 -9.26195e+04 Temperature Pressure (bar) Constr. rmsd 3.03971e+02 1.70334e+01 1.98872e-04 DD step 99714999 load imb.: force 20.0% Step Time Lambda 99715000 1994300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00698e+03 1.18069e+04 1.94825e+01 6.05961e+01 -8.90739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34917e+04 -1.49552e+04 -1.22627e+05 3.04641e+04 -9.21628e+04 Temperature Pressure (bar) Constr. rmsd 2.98368e+02 -1.74855e+01 1.94083e-04 DD step 99719999 load imb.: force 21.5% Step Time Lambda 99720000 1994400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01494e+03 1.16744e+04 1.07504e+01 5.85427e+01 -8.96046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36373e+04 -1.49473e+04 -1.23431e+05 3.05062e+04 -9.29244e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 -2.13306e+00 2.01414e-04 DD step 99724999 load imb.: force 24.9% Step Time Lambda 99725000 1994500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77208e+03 1.19146e+04 2.08380e+01 7.20418e+01 -8.92203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37722e+04 -1.48986e+04 -1.23112e+05 3.06569e+04 -9.24546e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -3.69415e+01 2.02139e-04 DD step 99729999 load imb.: force 22.3% Step Time Lambda 99730000 1994600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03086e+03 1.19750e+04 1.23578e+01 5.09191e+01 -8.89848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36819e+04 -1.50194e+04 -1.22617e+05 3.08636e+04 -9.17534e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 2.91559e+01 1.94189e-04 DD step 99734999 load imb.: force 22.8% Step Time Lambda 99735000 1994700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10458e+03 1.19289e+04 1.43442e+01 6.16485e+01 -8.92386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40897e+04 -1.50736e+04 -1.23292e+05 3.09482e+04 -9.23443e+04 Temperature Pressure (bar) Constr. rmsd 3.03110e+02 1.67660e+01 2.17449e-04 DD step 99739999 load imb.: force 21.3% Step Time Lambda 99740000 1994800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11868e+03 1.18119e+04 1.38484e+01 6.73092e+01 -8.89339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47726e+04 -1.50658e+04 -1.23761e+05 3.07889e+04 -9.29716e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 4.30930e+01 1.86821e-04 DD step 99744999 load imb.: force 21.8% Step Time Lambda 99745000 1994900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88881e+03 1.19606e+04 2.11150e+01 4.29280e+01 -8.84506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42693e+04 -1.50707e+04 -1.22877e+05 3.07552e+04 -9.21219e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 2.95020e+01 2.11658e-04 DD step 99749999 load imb.: force 22.6% Step Time Lambda 99750000 1995000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18296e+03 1.17440e+04 1.57758e+01 5.41700e+01 -8.93069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34507e+04 -1.49761e+04 -1.22737e+05 3.05300e+04 -9.22068e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 9.13518e+00 1.92802e-04 DD step 99754999 load imb.: force 22.3% Step Time Lambda 99755000 1995100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17770e+03 1.20136e+04 3.10639e+01 5.64815e+01 -8.98114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44813e+04 -1.52591e+04 -1.24273e+05 3.08379e+04 -9.34349e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 -4.29674e+01 1.95458e-04 DD step 99759999 load imb.: force 25.6% Step Time Lambda 99760000 1995200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94263e+03 1.19949e+04 9.35219e+00 7.03512e+01 -8.92371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41794e+04 -1.49954e+04 -1.23395e+05 3.05520e+04 -9.28427e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 5.73688e+01 1.97416e-04 DD step 99764999 load imb.: force 23.6% Step Time Lambda 99765000 1995300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29720e+03 1.20099e+04 1.56061e+01 7.07183e+01 -8.94466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40363e+04 -1.51696e+04 -1.23259e+05 3.05152e+04 -9.27438e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 8.95614e+01 1.89387e-04 DD step 99769999 load imb.: force 22.1% Step Time Lambda 99770000 1995400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13473e+03 1.21185e+04 2.70198e+01 5.33251e+01 -8.87012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41231e+04 -1.51440e+04 -1.22635e+05 3.08578e+04 -9.17769e+04 Temperature Pressure (bar) Constr. rmsd 3.02225e+02 -3.09832e+01 1.91651e-04 DD step 99774999 load imb.: force 20.0% Step Time Lambda 99775000 1995500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99228e+03 1.19944e+04 1.77572e+01 4.99455e+01 -8.92208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42384e+04 -1.50288e+04 -1.23434e+05 3.11396e+04 -9.22940e+04 Temperature Pressure (bar) Constr. rmsd 3.04984e+02 4.03093e+01 2.06911e-04 DD step 99779999 load imb.: force 21.8% Step Time Lambda 99780000 1995600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14413e+03 1.17681e+04 1.63043e+01 5.35226e+01 -8.92801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37471e+04 -1.50050e+04 -1.23050e+05 3.05539e+04 -9.24964e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 6.74000e+01 1.92756e-04 DD step 99784999 load imb.: force 20.6% Step Time Lambda 99785000 1995700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13346e+03 1.17005e+04 2.06672e+01 5.43739e+01 -8.91930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37618e+04 -1.50872e+04 -1.23133e+05 3.04786e+04 -9.26544e+04 Temperature Pressure (bar) Constr. rmsd 2.98511e+02 -6.30511e+00 1.90154e-04 DD step 99789999 load imb.: force 22.5% Step Time Lambda 99790000 1995800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13292e+03 1.17877e+04 1.98664e+01 5.10798e+01 -8.95816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40712e+04 -1.50423e+04 -1.23704e+05 3.13925e+04 -9.23111e+04 Temperature Pressure (bar) Constr. rmsd 3.07462e+02 -8.01320e+00 2.05940e-04 DD step 99794999 load imb.: force 21.4% Step Time Lambda 99795000 1995900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97032e+03 1.20685e+04 1.81403e+01 5.97578e+01 -8.86646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42737e+04 -1.51256e+04 -1.22947e+05 3.06230e+04 -9.23243e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 -5.84683e+01 1.99814e-04 DD step 99799999 load imb.: force 22.8% Step Time Lambda 99800000 1996000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06536e+03 1.20726e+04 7.70809e+00 5.60605e+01 -8.93943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45052e+04 -1.51386e+04 -1.23836e+05 3.04813e+04 -9.33552e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 8.36223e+00 1.98302e-04 DD step 99804999 load imb.: force 21.1% Step Time Lambda 99805000 1996100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06934e+03 1.20252e+04 1.06843e+01 6.65609e+01 -8.92530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43360e+04 -1.51504e+04 -1.23568e+05 3.05897e+04 -9.29779e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 3.08535e+00 1.97677e-04 DD step 99809999 load imb.: force 22.4% Step Time Lambda 99810000 1996200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02671e+03 1.16721e+04 2.37812e+01 6.44811e+01 -8.93605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37437e+04 -1.49226e+04 -1.23240e+05 3.07475e+04 -9.24922e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 -5.34897e+01 2.00349e-04 DD step 99814999 load imb.: force 21.1% Step Time Lambda 99815000 1996300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06442e+03 1.17327e+04 1.49615e+01 6.91939e+01 -8.97950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42373e+04 -1.51429e+04 -1.24294e+05 3.04443e+04 -9.38496e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 -2.39575e+01 1.88570e-04 DD step 99819999 load imb.: force 22.7% Step Time Lambda 99820000 1996400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06596e+03 1.20521e+04 2.11309e+01 7.17290e+01 -8.93422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38902e+04 -1.50097e+04 -1.23031e+05 3.08174e+04 -9.22138e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 -2.32827e+01 1.99091e-04 DD step 99824999 load imb.: force 24.0% Step Time Lambda 99825000 1996500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10154e+03 1.20062e+04 1.35206e+01 7.52474e+01 -8.90075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39323e+04 -1.49504e+04 -1.22694e+05 3.05418e+04 -9.21519e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 -5.02750e+01 1.93365e-04 DD step 99829999 load imb.: force 23.9% Step Time Lambda 99830000 1996600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97530e+03 1.18136e+04 1.34202e+01 5.29942e+01 -8.93453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37805e+04 -1.49622e+04 -1.23233e+05 3.04555e+04 -9.27771e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 3.21816e+01 1.83490e-04 DD step 99834999 load imb.: force 20.0% Step Time Lambda 99835000 1996700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11238e+03 1.19026e+04 2.46506e+01 4.15014e+01 -8.93597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42366e+04 -1.50886e+04 -1.23604e+05 3.09633e+04 -9.26404e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 4.58878e+01 1.99599e-04 DD step 99839999 load imb.: force 21.5% Step Time Lambda 99840000 1996800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03538e+03 1.16721e+04 3.03077e+01 6.07301e+01 -8.95803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42773e+04 -1.50352e+04 -1.24094e+05 3.05222e+04 -9.35720e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 8.46226e+01 2.06819e-04 DD step 99844999 load imb.: force 22.6% Step Time Lambda 99845000 1996900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92971e+03 1.20341e+04 1.88978e+01 4.68039e+01 -8.98579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43382e+04 -1.50627e+04 -1.24229e+05 3.05620e+04 -9.36674e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 -1.15922e+02 1.91126e-04 DD step 99849999 load imb.: force 21.0% Step Time Lambda 99850000 1997000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90529e+03 1.16865e+04 1.84732e+01 6.11431e+01 -8.96756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35210e+04 -1.49340e+04 -1.23459e+05 3.06991e+04 -9.27601e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 -3.41980e+00 1.90236e-04 DD step 99854999 load imb.: force 20.4% Step Time Lambda 99855000 1997100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08791e+03 1.15655e+04 1.66915e+01 5.09820e+01 -8.93872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31430e+04 -1.50386e+04 -1.22848e+05 3.06721e+04 -9.21756e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 2.86985e+01 1.94531e-04 DD step 99859999 load imb.: force 20.9% Step Time Lambda 99860000 1997200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04848e+03 1.18025e+04 1.62179e+01 4.52541e+01 -8.97190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39841e+04 -1.50946e+04 -1.23885e+05 3.07606e+04 -9.31248e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 2.36379e+01 1.98850e-04 DD step 99864999 load imb.: force 21.1% Step Time Lambda 99865000 1997300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88615e+03 1.20299e+04 1.38177e+01 7.01020e+01 -8.91878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38753e+04 -1.50050e+04 -1.23068e+05 3.09580e+04 -9.21101e+04 Temperature Pressure (bar) Constr. rmsd 3.03206e+02 3.99670e+01 1.95698e-04 DD step 99869999 load imb.: force 21.3% Step Time Lambda 99870000 1997400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02342e+03 1.17254e+04 1.55667e+01 5.40367e+01 -8.97935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34759e+04 -1.49581e+04 -1.23409e+05 3.04146e+04 -9.29945e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 -4.96676e+01 2.02459e-04 DD step 99874999 load imb.: force 23.6% Step Time Lambda 99875000 1997500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00895e+03 1.18895e+04 2.28100e+01 4.62864e+01 -8.89544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43822e+04 -1.49643e+04 -1.23333e+05 3.06566e+04 -9.26767e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 1.13966e+01 2.03967e-04 DD step 99879999 load imb.: force 18.8% Step Time Lambda 99880000 1997600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03656e+03 1.17124e+04 8.56410e+00 6.03328e+01 -8.91179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.49381e+04 -1.23238e+05 3.04260e+04 -9.28122e+04 Temperature Pressure (bar) Constr. rmsd 2.97995e+02 7.33490e+00 1.99871e-04 DD step 99884999 load imb.: force 24.3% Step Time Lambda 99885000 1997700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12782e+03 1.19282e+04 1.23450e+01 5.41871e+01 -8.95432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46064e+04 -1.51223e+04 -1.24149e+05 3.06119e+04 -9.35375e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 2.47372e+01 2.06766e-04 DD step 99889999 load imb.: force 24.0% Step Time Lambda 99890000 1997800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24667e+03 1.17433e+04 1.18520e+01 7.18199e+01 -8.93713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38535e+04 -1.51508e+04 -1.23302e+05 3.02586e+04 -9.30433e+04 Temperature Pressure (bar) Constr. rmsd 2.96356e+02 -4.46113e+01 1.89704e-04 DD step 99894999 load imb.: force 20.7% Step Time Lambda 99895000 1997900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98251e+03 1.17430e+04 2.38923e+01 5.20784e+01 -8.99352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39315e+04 -1.49659e+04 -1.24031e+05 3.08976e+04 -9.31334e+04 Temperature Pressure (bar) Constr. rmsd 3.02614e+02 -1.29314e+01 1.96318e-04 DD step 99899999 load imb.: force 21.1% Step Time Lambda 99900000 1998000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89459e+03 1.20054e+04 1.97328e+01 4.03161e+01 -8.92065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38829e+04 -1.50844e+04 -1.23214e+05 3.07690e+04 -9.24448e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 -1.27103e+02 1.91072e-04 DD step 99904999 load imb.: force 20.2% Step Time Lambda 99905000 1998100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91898e+03 1.19922e+04 1.36080e+01 6.48789e+01 -8.92302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.49946e+04 -1.23267e+05 3.02361e+04 -9.30304e+04 Temperature Pressure (bar) Constr. rmsd 2.96136e+02 1.25514e+01 1.91323e-04 DD step 99909999 load imb.: force 22.0% Step Time Lambda 99910000 1998200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09447e+03 1.19555e+04 1.56711e+01 6.54492e+01 -8.90850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.49735e+04 -1.22953e+05 3.04781e+04 -9.24749e+04 Temperature Pressure (bar) Constr. rmsd 2.98506e+02 1.28392e+01 1.87904e-04 DD step 99914999 load imb.: force 21.1% Step Time Lambda 99915000 1998300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98165e+03 1.19219e+04 2.22037e+01 5.77411e+01 -8.91526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39391e+04 -1.49354e+04 -1.23044e+05 3.07954e+04 -9.22481e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 9.78401e+01 1.98593e-04 DD step 99919999 load imb.: force 22.6% Step Time Lambda 99920000 1998400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23222e+03 1.17897e+04 1.51541e+01 4.82539e+01 -8.93525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35732e+04 -1.50513e+04 -1.22892e+05 3.10817e+04 -9.18099e+04 Temperature Pressure (bar) Constr. rmsd 3.04417e+02 9.47595e+01 1.92893e-04 DD step 99924999 load imb.: force 21.3% Step Time Lambda 99925000 1998500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00045e+03 1.18448e+04 1.55462e+01 6.25177e+01 -8.90466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40423e+04 -1.50387e+04 -1.23204e+05 3.05473e+04 -9.26570e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 8.14501e+01 1.91109e-04 DD step 99929999 load imb.: force 19.6% Step Time Lambda 99930000 1998600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99785e+03 1.19257e+04 2.17281e+01 6.71280e+01 -8.94070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38648e+04 -1.50711e+04 -1.23330e+05 3.05912e+04 -9.27392e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 -5.49554e+01 1.98384e-04 DD step 99934999 load imb.: force 20.0% Step Time Lambda 99935000 1998700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15236e+03 1.17858e+04 1.39175e+01 5.49111e+01 -8.90701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.51027e+04 -1.23357e+05 3.01744e+04 -9.31824e+04 Temperature Pressure (bar) Constr. rmsd 2.95531e+02 -1.69012e+01 1.89106e-04 DD step 99939999 load imb.: force 22.1% Step Time Lambda 99940000 1998800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96702e+03 1.16649e+04 2.42137e+01 6.90280e+01 -8.91892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40992e+04 -1.49313e+04 -1.23495e+05 3.01686e+04 -9.33260e+04 Temperature Pressure (bar) Constr. rmsd 2.95475e+02 1.00729e+02 1.88455e-04 DD step 99944999 load imb.: force 23.6% Step Time Lambda 99945000 1998900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09280e+03 1.18439e+04 2.32031e+01 4.76495e+01 -8.96950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39129e+04 -1.49298e+04 -1.23530e+05 3.06743e+04 -9.28558e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 1.62655e+01 1.90431e-04 DD step 99949999 load imb.: force 25.5% Step Time Lambda 99950000 1999000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11345e+03 1.18112e+04 1.86332e+01 6.89853e+01 -8.98287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34879e+04 -1.50377e+04 -1.23342e+05 3.13850e+04 -9.19570e+04 Temperature Pressure (bar) Constr. rmsd 3.07388e+02 1.21887e+01 2.07592e-04 DD step 99954999 load imb.: force 28.3% Step Time Lambda 99955000 1999100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00742e+03 1.18873e+04 2.67739e+01 6.20293e+01 -8.91397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44803e+04 -1.49900e+04 -1.23627e+05 3.04418e+04 -9.31847e+04 Temperature Pressure (bar) Constr. rmsd 2.98151e+02 -1.37664e+01 1.82277e-04 DD step 99959999 load imb.: force 21.0% Step Time Lambda 99960000 1999200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04734e+03 1.17130e+04 1.37904e+01 7.65655e+01 -8.92445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36063e+04 -1.50114e+04 -1.23012e+05 3.03995e+04 -9.26121e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 -6.74188e+01 1.89731e-04 DD step 99964999 load imb.: force 24.7% Step Time Lambda 99965000 1999300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04952e+03 1.21575e+04 2.32094e+01 6.26681e+01 -8.89849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39124e+04 -1.51661e+04 -1.22771e+05 3.09428e+04 -9.18278e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 -1.48013e+01 2.03333e-04 DD step 99969999 load imb.: force 20.4% Step Time Lambda 99970000 1999400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12883e+03 1.18631e+04 1.27216e+01 5.32414e+01 -8.91906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40730e+04 -1.51063e+04 -1.23312e+05 3.08878e+04 -9.24242e+04 Temperature Pressure (bar) Constr. rmsd 3.02519e+02 3.23422e+01 1.91958e-04 DD step 99974999 load imb.: force 24.6% Step Time Lambda 99975000 1999500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15502e+03 1.19292e+04 2.63517e+01 5.60209e+01 -8.93718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38552e+04 -1.51723e+04 -1.23233e+05 3.04013e+04 -9.28314e+04 Temperature Pressure (bar) Constr. rmsd 2.97754e+02 -6.18726e+01 1.96091e-04 DD step 99979999 load imb.: force 20.0% Step Time Lambda 99980000 1999600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95426e+03 1.19872e+04 1.20014e+01 4.30328e+01 -8.92004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39382e+04 -1.49765e+04 -1.23119e+05 3.07191e+04 -9.23995e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -3.68685e+01 2.00558e-04 DD step 99984999 load imb.: force 23.1% Step Time Lambda 99985000 1999700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12228e+03 1.17769e+04 2.54693e+01 6.54659e+01 -8.94427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39175e+04 -1.51694e+04 -1.23540e+05 3.13894e+04 -9.21501e+04 Temperature Pressure (bar) Constr. rmsd 3.07432e+02 -7.36789e+01 2.05116e-04 DD step 99989999 load imb.: force 19.6% Step Time Lambda 99990000 1999800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13081e+03 1.19351e+04 4.34401e+01 6.57805e+01 -8.92278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38072e+04 -1.51408e+04 -1.23001e+05 3.04391e+04 -9.25615e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 5.42749e+01 1.99754e-04 DD step 99994999 load imb.: force 22.8% Step Time Lambda 99995000 1999900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85218e+03 1.20385e+04 2.20314e+01 6.27896e+01 -8.90194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41690e+04 -1.51203e+04 -1.23333e+05 3.07574e+04 -9.25759e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 3.22530e+01 2.09823e-04 DD step 99999999 load imb.: force 19.4% Step Time Lambda 100000000 2000000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46883e+03 1.20425e+04 1.70820e+01 4.18567e+01 -8.96503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43361e+04 -1.51285e+04 -1.23545e+05 3.07342e+04 -9.28105e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 -7.77196e+01 1.99325e-04 DD step 100004999 load imb.: force 22.2% Step Time Lambda 100005000 2000100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94355e+03 1.18769e+04 2.07807e+01 7.02206e+01 -8.92577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44794e+04 -1.51659e+04 -1.23992e+05 3.02714e+04 -9.37202e+04 Temperature Pressure (bar) Constr. rmsd 2.96481e+02 2.32911e+01 1.77856e-04 DD step 100009999 load imb.: force 19.9% Step Time Lambda 100010000 2000200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95112e+03 1.21601e+04 1.59418e+01 4.66289e+01 -8.90197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48118e+04 -1.51643e+04 -1.23822e+05 3.03593e+04 -9.34627e+04 Temperature Pressure (bar) Constr. rmsd 2.97342e+02 4.37774e+01 1.98299e-04 DD step 100014999 load imb.: force 22.5% Step Time Lambda 100015000 2000300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13263e+03 1.19248e+04 1.69110e+01 5.69070e+01 -8.92667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36294e+04 -1.49757e+04 -1.22740e+05 3.10247e+04 -9.17158e+04 Temperature Pressure (bar) Constr. rmsd 3.03859e+02 4.09641e+01 1.94695e-04 DD step 100019999 load imb.: force 20.8% Step Time Lambda 100020000 2000400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05805e+03 1.20386e+04 3.57314e+01 6.25706e+01 -8.91509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40778e+04 -1.49836e+04 -1.23017e+05 3.09331e+04 -9.20842e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 -3.94955e+01 1.90794e-04 DD step 100024999 load imb.: force 22.8% Step Time Lambda 100025000 2000500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08272e+03 1.19917e+04 1.78407e+01 7.13532e+01 -8.88060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46581e+04 -1.51354e+04 -1.23436e+05 3.10698e+04 -9.23661e+04 Temperature Pressure (bar) Constr. rmsd 3.04301e+02 -2.42096e+01 2.05950e-04 DD step 100029999 load imb.: force 20.6% Step Time Lambda 100030000 2000600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98268e+03 1.17756e+04 3.06930e+01 4.51668e+01 -8.92636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40150e+04 -1.50301e+04 -1.23475e+05 3.04693e+04 -9.30053e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 -6.43413e+01 2.07846e-04 DD step 100034999 load imb.: force 21.2% Step Time Lambda 100035000 2000700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93606e+03 1.19701e+04 2.11171e+01 6.18773e+01 -8.93885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.49918e+04 -1.23822e+05 3.04283e+04 -9.33942e+04 Temperature Pressure (bar) Constr. rmsd 2.98018e+02 2.93799e+01 1.82189e-04 DD step 100039999 load imb.: force 23.9% Step Time Lambda 100040000 2000800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13136e+03 1.19871e+04 2.40944e+01 5.63208e+01 -8.92767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39597e+04 -1.51793e+04 -1.23217e+05 3.08465e+04 -9.23703e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 2.60423e+01 1.87467e-04 DD step 100044999 load imb.: force 22.1% Step Time Lambda 100045000 2000900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01687e+03 1.18283e+04 6.84655e+00 5.63635e+01 -8.89285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34319e+04 -1.49821e+04 -1.22434e+05 3.09161e+04 -9.15180e+04 Temperature Pressure (bar) Constr. rmsd 3.02795e+02 1.18062e+02 1.95885e-04 DD step 100049999 load imb.: force 21.8% Step Time Lambda 100050000 2001000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01313e+03 1.17397e+04 1.58045e+01 4.95126e+01 -8.88939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.49280e+04 -1.22973e+05 3.07630e+04 -9.22104e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 2.38441e+01 1.92055e-04 DD step 100054999 load imb.: force 22.9% Step Time Lambda 100055000 2001100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08432e+03 1.17313e+04 2.36947e+01 6.60264e+01 -8.94489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34211e+04 -1.48826e+04 -1.22847e+05 3.10046e+04 -9.18426e+04 Temperature Pressure (bar) Constr. rmsd 3.03662e+02 -1.39540e+02 1.94683e-04 DD step 100059999 load imb.: force 20.2% Step Time Lambda 100060000 2001200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02669e+03 1.20384e+04 2.12960e+01 4.77934e+01 -8.90748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47170e+04 -1.51566e+04 -1.23814e+05 3.02895e+04 -9.35247e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 -6.39154e+01 1.95739e-04 DD step 100064999 load imb.: force 22.5% Step Time Lambda 100065000 2001300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94373e+03 1.15780e+04 1.07613e+01 6.86437e+01 -8.95520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36142e+04 -1.49269e+04 -1.23492e+05 3.04011e+04 -9.30908e+04 Temperature Pressure (bar) Constr. rmsd 2.97752e+02 -1.04434e+02 1.96062e-04 DD step 100069999 load imb.: force 21.8% Step Time Lambda 100070000 2001400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08556e+03 1.18419e+04 2.12922e+01 6.97864e+01 -8.95963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39422e+04 -1.49818e+04 -1.23502e+05 3.03301e+04 -9.31718e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 -3.40140e-01 2.05609e-04 DD step 100074999 load imb.: force 21.4% Step Time Lambda 100075000 2001500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99911e+03 1.18554e+04 2.33409e+01 4.88694e+01 -8.87416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44205e+04 -1.50728e+04 -1.23308e+05 3.05581e+04 -9.27500e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 7.05471e+00 1.89667e-04 DD step 100079999 load imb.: force 22.7% Step Time Lambda 100080000 2001600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88907e+03 1.20459e+04 1.74007e+01 7.13045e+01 -8.90958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42454e+04 -1.50575e+04 -1.23375e+05 3.07957e+04 -9.25793e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 -2.02749e+01 2.05386e-04 DD step 100084999 load imb.: force 25.9% Step Time Lambda 100085000 2001700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92624e+03 1.20793e+04 2.75500e+01 5.99691e+01 -8.92205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39899e+04 -1.51075e+04 -1.23225e+05 3.06252e+04 -9.25997e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 -6.46919e+01 2.00794e-04 Writing checkpoint, step 100089085 at Fri Apr 3 22:25:48 2015 DD step 100089999 load imb.: force 22.9% Step Time Lambda 100090000 2001800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99360e+03 1.21185e+04 1.61134e+01 8.02485e+01 -8.95501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44054e+04 -1.51469e+04 -1.23894e+05 3.08021e+04 -9.30919e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -3.84669e+00 2.00947e-04 DD step 100094999 load imb.: force 26.8% Step Time Lambda 100095000 2001900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11173e+03 1.18648e+04 1.99915e+01 5.24976e+01 -8.92809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44811e+04 -1.50183e+04 -1.23731e+05 3.14595e+04 -9.22718e+04 Temperature Pressure (bar) Constr. rmsd 3.08118e+02 4.07786e+01 2.03161e-04 DD step 100099999 load imb.: force 25.4% Step Time Lambda 100100000 2002000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07408e+03 1.19557e+04 1.60925e+01 5.38888e+01 -8.92773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.50763e+04 -1.23685e+05 3.06613e+04 -9.30235e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 9.54911e+01 1.89432e-04 DD step 100104999 load imb.: force 25.6% Step Time Lambda 100105000 2002100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93130e+03 1.21309e+04 9.12417e+00 6.96853e+01 -8.90661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44505e+04 -1.50295e+04 -1.23405e+05 3.10451e+04 -9.23601e+04 Temperature Pressure (bar) Constr. rmsd 3.04059e+02 -5.15644e+01 2.07511e-04 DD step 100109999 load imb.: force 21.4% Step Time Lambda 100110000 2002200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06309e+03 1.18044e+04 2.45132e+01 6.73717e+01 -8.93221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38856e+04 -1.48947e+04 -1.23143e+05 3.10121e+04 -9.21310e+04 Temperature Pressure (bar) Constr. rmsd 3.03736e+02 5.56611e+01 2.10652e-04 DD step 100114999 load imb.: force 20.9% Step Time Lambda 100115000 2002300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99430e+03 1.20662e+04 1.06951e+01 6.64848e+01 -8.97308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45484e+04 -1.50720e+04 -1.24214e+05 3.07567e+04 -9.34569e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -8.96354e+01 1.95661e-04 DD step 100119999 load imb.: force 22.0% Step Time Lambda 100120000 2002400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90271e+03 1.19940e+04 1.18719e+01 7.20693e+01 -8.84249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41043e+04 -1.50178e+04 -1.22566e+05 3.08949e+04 -9.16715e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 -1.40240e+01 1.89063e-04 DD step 100124999 load imb.: force 21.8% Step Time Lambda 100125000 2002500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14354e+03 1.18608e+04 1.83534e+01 4.80913e+01 -8.98262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34684e+04 -1.49308e+04 -1.23155e+05 3.05742e+04 -9.25804e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 -1.65632e+01 1.95262e-04 DD step 100129999 load imb.: force 23.2% Step Time Lambda 100130000 2002600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96092e+03 1.19944e+04 1.46784e+01 6.46234e+01 -8.93553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37751e+04 -1.50605e+04 -1.23156e+05 3.06593e+04 -9.24970e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 1.08287e+02 1.97297e-04 DD step 100134999 load imb.: force 22.8% Step Time Lambda 100135000 2002700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88365e+03 1.18147e+04 2.15648e+01 6.74556e+01 -8.96298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34061e+04 -1.49702e+04 -1.23219e+05 3.02724e+04 -9.29462e+04 Temperature Pressure (bar) Constr. rmsd 2.96491e+02 4.46300e+01 2.00979e-04 DD step 100139999 load imb.: force 21.5% Step Time Lambda 100140000 2002800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12198e+03 1.19145e+04 7.37579e+00 8.02002e+01 -8.87740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40301e+04 -1.50664e+04 -1.22746e+05 3.06241e+04 -9.21224e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -7.23910e+00 1.90189e-04 DD step 100144999 load imb.: force 22.5% Step Time Lambda 100145000 2002900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91751e+03 1.19085e+04 2.38320e+01 6.53499e+01 -8.89714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38254e+04 -1.50976e+04 -1.22979e+05 3.08486e+04 -9.21306e+04 Temperature Pressure (bar) Constr. rmsd 3.02135e+02 -1.54321e+01 1.90403e-04 DD step 100149999 load imb.: force 21.2% Step Time Lambda 100150000 2003000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14194e+03 1.20685e+04 2.57279e+01 5.54467e+01 -8.92221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44544e+04 -1.51141e+04 -1.23499e+05 3.00296e+04 -9.34694e+04 Temperature Pressure (bar) Constr. rmsd 2.94113e+02 -3.94110e+01 1.97994e-04 DD step 100154999 load imb.: force 22.2% Step Time Lambda 100155000 2003100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89353e+03 1.19144e+04 7.75660e+00 5.86522e+01 -8.91900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34127e+04 -1.49387e+04 -1.22667e+05 3.04123e+04 -9.22547e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 -5.05904e+01 1.96709e-04 DD step 100159999 load imb.: force 21.9% Step Time Lambda 100160000 2003200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77742e+03 1.21630e+04 1.08340e+01 4.44109e+01 -8.93975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41460e+04 -1.50851e+04 -1.23633e+05 3.01353e+04 -9.34977e+04 Temperature Pressure (bar) Constr. rmsd 2.95148e+02 -8.01249e+01 1.94166e-04 DD step 100164999 load imb.: force 21.0% Step Time Lambda 100165000 2003300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79008e+03 1.19865e+04 1.03542e+01 7.26642e+01 -8.94096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39407e+04 -1.50541e+04 -1.23545e+05 3.09509e+04 -9.25939e+04 Temperature Pressure (bar) Constr. rmsd 3.03137e+02 -3.97445e+01 1.96176e-04 DD step 100169999 load imb.: force 23.6% Step Time Lambda 100170000 2003400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04745e+03 1.19458e+04 1.53207e+01 5.44757e+01 -8.92732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42283e+04 -1.49698e+04 -1.23408e+05 3.08986e+04 -9.25097e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 -1.13314e+00 1.99524e-04 DD step 100174999 load imb.: force 21.5% Step Time Lambda 100175000 2003500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08532e+03 1.19497e+04 1.75095e+01 4.17849e+01 -8.96586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38271e+04 -1.50176e+04 -1.23409e+05 3.07083e+04 -9.27007e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 1.45683e+01 1.95735e-04 DD step 100179999 load imb.: force 21.1% Step Time Lambda 100180000 2003600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04867e+03 1.18514e+04 8.18295e+00 6.26965e+01 -8.95820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36774e+04 -1.51101e+04 -1.23399e+05 3.02907e+04 -9.31078e+04 Temperature Pressure (bar) Constr. rmsd 2.96671e+02 2.75730e+01 2.00227e-04 DD step 100184999 load imb.: force 23.1% Step Time Lambda 100185000 2003700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85858e+03 1.20542e+04 1.24715e+01 6.76445e+01 -8.91567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43690e+04 -1.49765e+04 -1.23509e+05 3.08256e+04 -9.26837e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 -1.73013e+01 1.92500e-04 DD step 100189999 load imb.: force 21.7% Step Time Lambda 100190000 2003800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06119e+03 1.20341e+04 1.39703e+01 5.50014e+01 -8.87751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44996e+04 -1.51140e+04 -1.23224e+05 3.11385e+04 -9.20859e+04 Temperature Pressure (bar) Constr. rmsd 3.04974e+02 1.28865e+01 1.98317e-04 DD step 100194999 load imb.: force 25.1% Step Time Lambda 100195000 2003900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05125e+03 1.20340e+04 1.58878e+01 6.63117e+01 -8.93532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44868e+04 -1.52450e+04 -1.23918e+05 3.09013e+04 -9.30162e+04 Temperature Pressure (bar) Constr. rmsd 3.02651e+02 1.25330e+01 2.14683e-04 DD step 100199999 load imb.: force 24.7% Step Time Lambda 100200000 2004000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86811e+03 1.18359e+04 1.59932e+01 5.64201e+01 -8.90603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37990e+04 -1.48520e+04 -1.22935e+05 3.08600e+04 -9.20750e+04 Temperature Pressure (bar) Constr. rmsd 3.02246e+02 -6.51642e+01 1.84557e-04 DD step 100204999 load imb.: force 21.4% Step Time Lambda 100205000 2004100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97509e+03 1.17636e+04 2.53029e+01 6.09882e+01 -8.93563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38722e+04 -1.49893e+04 -1.23393e+05 3.10240e+04 -9.23688e+04 Temperature Pressure (bar) Constr. rmsd 3.03853e+02 1.18281e+01 2.04285e-04 DD step 100209999 load imb.: force 18.8% Step Time Lambda 100210000 2004200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01753e+03 1.20165e+04 2.09319e+01 6.24383e+01 -8.92101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41740e+04 -1.49664e+04 -1.23233e+05 3.11706e+04 -9.20625e+04 Temperature Pressure (bar) Constr. rmsd 3.05288e+02 -5.69637e+00 2.07558e-04 DD step 100214999 load imb.: force 24.0% Step Time Lambda 100215000 2004300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06618e+03 1.18390e+04 1.96376e+01 7.02969e+01 -8.93718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32046e+04 -1.49123e+04 -1.22494e+05 3.05217e+04 -9.19719e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 -4.17968e+01 2.02912e-04 DD step 100219999 load imb.: force 19.8% Step Time Lambda 100220000 2004400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91534e+03 1.20723e+04 1.77319e+01 5.20720e+01 -8.90738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43852e+04 -1.51455e+04 -1.23547e+05 3.07738e+04 -9.27733e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 -7.50870e+01 2.08749e-04 DD step 100224999 load imb.: force 25.2% Step Time Lambda 100225000 2004500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84350e+03 1.20772e+04 9.63977e+00 6.04703e+01 -8.92788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40855e+04 -1.50935e+04 -1.23467e+05 3.01428e+04 -9.33241e+04 Temperature Pressure (bar) Constr. rmsd 2.95222e+02 -6.81874e+01 1.94500e-04 DD step 100229999 load imb.: force 21.2% Step Time Lambda 100230000 2004600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01941e+03 1.18613e+04 1.43499e+01 5.43368e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37895e+04 -1.50384e+04 -1.23159e+05 3.11172e+04 -9.20414e+04 Temperature Pressure (bar) Constr. rmsd 3.04765e+02 -8.92253e+01 1.95459e-04 DD step 100234999 load imb.: force 28.6% Step Time Lambda 100235000 2004700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10984e+03 1.17788e+04 1.15929e+01 9.22167e+01 -8.92607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39416e+04 -1.49520e+04 -1.23162e+05 3.06676e+04 -9.24943e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 -4.56528e+01 1.88554e-04 DD step 100239999 load imb.: force 20.9% Step Time Lambda 100240000 2004800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07005e+03 1.18616e+04 1.04517e+01 6.74321e+01 -8.86832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39410e+04 -1.50364e+04 -1.22651e+05 3.04288e+04 -9.22223e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 5.49992e+01 1.90987e-04 DD step 100244999 load imb.: force 24.7% Step Time Lambda 100245000 2004900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10785e+03 1.18523e+04 3.17975e+01 6.04232e+01 -8.89592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37296e+04 -1.49616e+04 -1.22598e+05 3.10105e+04 -9.15875e+04 Temperature Pressure (bar) Constr. rmsd 3.03720e+02 -3.11835e+01 1.94059e-04 DD step 100249999 load imb.: force 20.7% Step Time Lambda 100250000 2005000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00976e+03 1.18208e+04 1.45605e+01 5.57710e+01 -8.94720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38107e+04 -1.49702e+04 -1.23352e+05 3.08699e+04 -9.24820e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 -3.26592e+01 2.00362e-04 DD step 100254999 load imb.: force 23.3% Step Time Lambda 100255000 2005100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14244e+03 1.18897e+04 1.78846e+01 8.26395e+01 -8.92222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37300e+04 -1.50629e+04 -1.22882e+05 3.05571e+04 -9.23253e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 -8.73184e-01 1.93275e-04 DD step 100259999 load imb.: force 25.3% Step Time Lambda 100260000 2005200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95218e+03 1.21351e+04 1.29640e+01 4.98762e+01 -8.88051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.50118e+04 -1.23229e+05 3.06981e+04 -9.25311e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 9.33911e+01 2.03999e-04 DD step 100264999 load imb.: force 24.3% Step Time Lambda 100265000 2005300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11285e+03 1.18583e+04 2.03745e+01 7.55871e+01 -8.93373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41670e+04 -1.50126e+04 -1.23450e+05 3.06333e+04 -9.28165e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -3.50021e+01 1.92264e-04 DD step 100269999 load imb.: force 21.1% Step Time Lambda 100270000 2005400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97643e+03 1.17936e+04 3.38234e+01 7.00136e+01 -8.97737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.50168e+04 -1.23762e+05 3.11062e+04 -9.26559e+04 Temperature Pressure (bar) Constr. rmsd 3.04658e+02 -1.53608e+01 2.08805e-04 DD step 100274999 load imb.: force 20.1% Step Time Lambda 100275000 2005500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08208e+03 1.19209e+04 3.09641e+01 6.28466e+01 -8.93682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43435e+04 -1.50581e+04 -1.23673e+05 3.08206e+04 -9.28524e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 -4.51323e+01 2.03062e-04 DD step 100279999 load imb.: force 23.3% Step Time Lambda 100280000 2005600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99709e+03 1.17227e+04 1.83136e+01 5.61611e+01 -8.90374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38722e+04 -1.49987e+04 -1.23114e+05 3.08241e+04 -9.22899e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 -4.43817e+01 2.01854e-04 DD step 100284999 load imb.: force 19.7% Step Time Lambda 100285000 2005700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17833e+03 1.20122e+04 1.10446e+01 8.06069e+01 -8.92605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36846e+04 -1.50810e+04 -1.22744e+05 3.05687e+04 -9.21752e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 5.23200e+01 1.88188e-04 DD step 100289999 load imb.: force 22.0% Step Time Lambda 100290000 2005800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01497e+03 1.20549e+04 1.70824e+01 5.25273e+01 -8.91136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44666e+04 -1.50732e+04 -1.23514e+05 3.08104e+04 -9.27035e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 2.46148e+01 1.94381e-04 DD step 100294999 load imb.: force 22.8% Step Time Lambda 100295000 2005900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93029e+03 1.18844e+04 6.62771e+00 7.20667e+01 -8.91707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42328e+04 -1.49516e+04 -1.23462e+05 3.08057e+04 -9.26561e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 4.28103e+01 2.05442e-04 DD step 100299999 load imb.: force 23.1% Step Time Lambda 100300000 2006000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98367e+03 1.19425e+04 9.13203e+00 6.58624e+01 -8.91395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41710e+04 -1.50027e+04 -1.23312e+05 3.08078e+04 -9.25042e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 -4.27004e+01 1.90507e-04 DD step 100304999 load imb.: force 20.1% Step Time Lambda 100305000 2006100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94494e+03 1.18413e+04 1.50570e+01 5.29953e+01 -8.95762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36114e+04 -1.49438e+04 -1.23277e+05 3.08848e+04 -9.23923e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 -5.63784e+01 1.96428e-04 DD step 100309999 load imb.: force 21.7% Step Time Lambda 100310000 2006200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01958e+03 1.19155e+04 1.48808e+01 5.76814e+01 -8.92572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37018e+04 -1.49926e+04 -1.22944e+05 3.01406e+04 -9.28034e+04 Temperature Pressure (bar) Constr. rmsd 2.95201e+02 6.61918e+01 1.83779e-04 DD step 100314999 load imb.: force 20.8% Step Time Lambda 100315000 2006300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13656e+03 1.17017e+04 8.22268e+00 5.49164e+01 -8.93071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41159e+04 -1.49079e+04 -1.23429e+05 3.05850e+04 -9.28444e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 -6.28201e+01 2.02941e-04 DD step 100319999 load imb.: force 20.0% Step Time Lambda 100320000 2006400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18032e+03 1.20643e+04 2.24275e+01 6.00867e+01 -8.91480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40864e+04 -1.51046e+04 -1.23012e+05 3.08368e+04 -9.21750e+04 Temperature Pressure (bar) Constr. rmsd 3.02019e+02 -3.44922e+01 2.01963e-04 DD step 100324999 load imb.: force 20.2% Step Time Lambda 100325000 2006500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96939e+03 1.18000e+04 2.35049e+01 5.72229e+01 -8.92464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37628e+04 -1.49068e+04 -1.23066e+05 3.07354e+04 -9.23305e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 4.99490e+01 2.00120e-04 DD step 100329999 load imb.: force 21.7% Step Time Lambda 100330000 2006600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07249e+03 1.17587e+04 1.43387e+01 5.34276e+01 -8.84839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39186e+04 -1.49832e+04 -1.22487e+05 3.04280e+04 -9.20587e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 5.20765e+01 1.87292e-04 DD step 100334999 load imb.: force 18.5% Step Time Lambda 100335000 2006700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07976e+03 1.20031e+04 2.52824e+01 8.22373e+01 -8.90566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34722e+04 -1.49638e+04 -1.22302e+05 3.04861e+04 -9.18160e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 1.10306e+02 1.89493e-04 DD step 100339999 load imb.: force 20.6% Step Time Lambda 100340000 2006800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93739e+03 1.18822e+04 1.84626e+01 7.28439e+01 -8.86529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40809e+04 -1.50829e+04 -1.22906e+05 3.10775e+04 -9.18284e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 1.05898e+01 1.95866e-04 DD step 100344999 load imb.: force 21.8% Step Time Lambda 100345000 2006900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07620e+03 1.22196e+04 1.64502e+01 5.69353e+01 -8.92980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44137e+04 -1.50962e+04 -1.23439e+05 3.07488e+04 -9.26899e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 1.20103e+01 1.90901e-04 DD step 100349999 load imb.: force 21.0% Step Time Lambda 100350000 2007000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99863e+03 1.19499e+04 1.42211e+01 6.20323e+01 -8.93235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36303e+04 -1.50807e+04 -1.23010e+05 3.05773e+04 -9.24324e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -2.32540e+01 1.95251e-04 DD step 100354999 load imb.: force 20.2% Step Time Lambda 100355000 2007100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09209e+03 1.16925e+04 1.42744e+01 6.14463e+01 -8.93368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37570e+04 -1.49364e+04 -1.23170e+05 3.10541e+04 -9.21157e+04 Temperature Pressure (bar) Constr. rmsd 3.04148e+02 -2.91060e+01 1.98452e-04 DD step 100359999 load imb.: force 23.0% Step Time Lambda 100360000 2007200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02477e+03 1.17668e+04 1.47596e+01 6.33904e+01 -8.97792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.49469e+04 -1.23845e+05 3.02800e+04 -9.35650e+04 Temperature Pressure (bar) Constr. rmsd 2.96565e+02 -1.73660e+00 1.96600e-04 DD step 100364999 load imb.: force 22.2% Step Time Lambda 100365000 2007300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01629e+03 1.20189e+04 2.55921e+01 6.16931e+01 -8.89537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43458e+04 -1.50921e+04 -1.23269e+05 3.05620e+04 -9.27071e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 -6.17110e+00 2.06133e-04 DD step 100369999 load imb.: force 22.7% Step Time Lambda 100370000 2007400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13101e+03 1.17194e+04 2.15127e+01 5.39515e+01 -8.89866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34079e+04 -1.48522e+04 -1.22321e+05 3.01832e+04 -9.21377e+04 Temperature Pressure (bar) Constr. rmsd 2.95617e+02 4.45838e+01 1.87052e-04 DD step 100374999 load imb.: force 20.8% Step Time Lambda 100375000 2007500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18782e+03 1.18407e+04 1.67999e+01 4.53162e+01 -8.98099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39854e+04 -1.51022e+04 -1.23807e+05 3.09338e+04 -9.28731e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 -5.38984e+01 1.88070e-04 DD step 100379999 load imb.: force 22.7% Step Time Lambda 100380000 2007600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06010e+03 1.19819e+04 2.13552e+01 7.45335e+01 -8.91276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34460e+04 -1.49998e+04 -1.22436e+05 3.08675e+04 -9.15680e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 -4.04859e+01 1.90693e-04 DD step 100384999 load imb.: force 21.0% Step Time Lambda 100385000 2007700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87996e+03 1.18223e+04 2.27523e+01 5.96219e+01 -8.91611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37100e+04 -1.49259e+04 -1.23012e+05 3.07857e+04 -9.22267e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 1.89753e+01 1.86449e-04 DD step 100389999 load imb.: force 22.7% Step Time Lambda 100390000 2007800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22194e+03 1.19564e+04 1.78628e+01 6.53497e+01 -8.90912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44281e+04 -1.50986e+04 -1.23356e+05 3.08910e+04 -9.24653e+04 Temperature Pressure (bar) Constr. rmsd 3.02550e+02 1.52910e+02 2.05764e-04 DD step 100394999 load imb.: force 19.9% Step Time Lambda 100395000 2007900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11562e+03 1.20352e+04 1.47808e+01 7.66927e+01 -8.92863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41776e+04 -1.50126e+04 -1.23234e+05 3.06810e+04 -9.25532e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 7.34618e+01 1.93970e-04 DD step 100399999 load imb.: force 20.3% Step Time Lambda 100400000 2008000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98147e+03 1.20099e+04 1.80349e+01 6.83211e+01 -8.86558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41327e+04 -1.50921e+04 -1.22803e+05 3.06324e+04 -9.21703e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 7.89743e+01 2.01418e-04 DD step 100404999 load imb.: force 23.6% Step Time Lambda 100405000 2008100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97914e+03 1.18526e+04 2.21160e+01 5.99503e+01 -8.94960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36265e+04 -1.49160e+04 -1.23125e+05 3.03176e+04 -9.28072e+04 Temperature Pressure (bar) Constr. rmsd 2.96933e+02 -3.02854e+01 1.92381e-04 DD step 100409999 load imb.: force 21.0% Step Time Lambda 100410000 2008200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91696e+03 1.20129e+04 1.16348e+01 8.21980e+01 -8.89260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34088e+04 -1.49852e+04 -1.22296e+05 3.07736e+04 -9.15226e+04 Temperature Pressure (bar) Constr. rmsd 3.01400e+02 -8.12930e+00 2.04542e-04 DD step 100414999 load imb.: force 21.5% Step Time Lambda 100415000 2008300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20981e+03 1.16761e+04 9.77098e+00 6.60420e+01 -8.92295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34556e+04 -1.49814e+04 -1.22705e+05 3.07701e+04 -9.19347e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 1.36154e+00 1.88084e-04 DD step 100419999 load imb.: force 22.0% Step Time Lambda 100420000 2008400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16039e+03 1.17373e+04 2.09671e+01 6.92898e+01 -8.94816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37951e+04 -1.49265e+04 -1.23215e+05 3.02453e+04 -9.29700e+04 Temperature Pressure (bar) Constr. rmsd 2.96226e+02 4.55187e+01 1.94638e-04 DD step 100424999 load imb.: force 21.5% Step Time Lambda 100425000 2008500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11802e+03 1.17805e+04 1.93975e+01 6.97897e+01 -8.94321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39826e+04 -1.49480e+04 -1.23375e+05 3.02707e+04 -9.31043e+04 Temperature Pressure (bar) Constr. rmsd 2.96475e+02 1.00762e+01 1.86612e-04 DD step 100429999 load imb.: force 22.5% Step Time Lambda 100430000 2008600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16044e+03 1.17191e+04 2.41396e+01 6.80907e+01 -8.92820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36630e+04 -1.50384e+04 -1.23012e+05 3.08567e+04 -9.21550e+04 Temperature Pressure (bar) Constr. rmsd 3.02214e+02 7.02611e+01 1.93441e-04 DD step 100434999 load imb.: force 24.4% Step Time Lambda 100435000 2008700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86954e+03 1.18275e+04 2.45136e+01 4.46716e+01 -8.92753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.49409e+04 -1.23454e+05 3.08394e+04 -9.26141e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 5.58646e+01 1.92320e-04 DD step 100439999 load imb.: force 22.3% Step Time Lambda 100440000 2008800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17804e+03 1.20735e+04 1.22982e+01 5.71734e+01 -8.91356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40636e+04 -1.51940e+04 -1.23072e+05 3.07055e+04 -9.23665e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -3.43929e+01 1.94006e-04 DD step 100444999 load imb.: force 19.8% Step Time Lambda 100445000 2008900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12033e+03 1.16813e+04 1.58059e+01 7.14540e+01 -8.93746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39550e+04 -1.49455e+04 -1.23386e+05 3.03774e+04 -9.30088e+04 Temperature Pressure (bar) Constr. rmsd 2.97520e+02 3.68817e+01 1.94926e-04 DD step 100449999 load imb.: force 23.0% Step Time Lambda 100450000 2009000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20318e+03 1.19911e+04 1.63469e+01 6.11400e+01 -8.89643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38976e+04 -1.51757e+04 -1.22766e+05 3.06866e+04 -9.20793e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 -1.74979e+01 1.98235e-04 DD step 100454999 load imb.: force 21.9% Step Time Lambda 100455000 2009100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12671e+03 1.18170e+04 2.26765e+01 6.11510e+01 -8.93877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41729e+04 -1.50799e+04 -1.23613e+05 3.07818e+04 -9.28311e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 1.82383e+01 2.11117e-04 DD step 100459999 load imb.: force 22.8% Step Time Lambda 100460000 2009200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93567e+03 1.22804e+04 1.15088e+01 5.54656e+01 -8.92934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44449e+04 -1.50901e+04 -1.23545e+05 3.08816e+04 -9.26638e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 -2.42073e+01 1.93431e-04 DD step 100464999 load imb.: force 24.2% Step Time Lambda 100465000 2009300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21232e+03 1.19283e+04 1.53230e+01 5.02623e+01 -8.95930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36509e+04 -1.50766e+04 -1.23114e+05 3.04229e+04 -9.26914e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 5.34180e+01 1.94426e-04 DD step 100469999 load imb.: force 20.8% Step Time Lambda 100470000 2009400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13816e+03 1.16700e+04 1.72953e+01 6.91097e+01 -8.88568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36088e+04 -1.48804e+04 -1.22451e+05 3.01946e+04 -9.22569e+04 Temperature Pressure (bar) Constr. rmsd 2.95729e+02 4.37896e+00 1.86929e-04 DD step 100474999 load imb.: force 23.2% Step Time Lambda 100475000 2009500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89422e+03 1.20199e+04 1.40160e+01 6.43252e+01 -8.91837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41798e+04 -1.50434e+04 -1.23414e+05 3.08318e+04 -9.25826e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 1.19380e+01 2.10007e-04 DD step 100479999 load imb.: force 21.7% Step Time Lambda 100480000 2009600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98877e+03 1.19808e+04 2.29068e+01 5.32707e+01 -8.95761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39524e+04 -1.50117e+04 -1.23494e+05 3.03797e+04 -9.31147e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 -9.75414e+00 2.06506e-04 DD step 100484999 load imb.: force 20.0% Step Time Lambda 100485000 2009700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27969e+03 1.19360e+04 2.29839e+01 6.57711e+01 -8.93662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39606e+04 -1.51978e+04 -1.23220e+05 3.08041e+04 -9.24161e+04 Temperature Pressure (bar) Constr. rmsd 3.01699e+02 -2.87992e+01 1.96911e-04 DD step 100489999 load imb.: force 21.3% Step Time Lambda 100490000 2009800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13224e+03 1.16809e+04 2.25628e+01 6.08628e+01 -8.95842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39558e+04 -1.49873e+04 -1.23631e+05 3.08923e+04 -9.27384e+04 Temperature Pressure (bar) Constr. rmsd 3.02562e+02 4.16929e+01 1.89467e-04 DD step 100494999 load imb.: force 24.8% Step Time Lambda 100495000 2009900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87418e+03 1.16825e+04 1.22761e+01 4.74673e+01 -8.92620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34627e+04 -1.48860e+04 -1.22994e+05 3.08039e+04 -9.21904e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 2.90312e+00 1.97358e-04 DD step 100499999 load imb.: force 21.0% Step Time Lambda 100500000 2010000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06543e+03 1.17860e+04 1.83945e+01 6.80597e+01 -8.93046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35398e+04 -1.49084e+04 -1.22815e+05 3.08055e+04 -9.20094e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 8.32575e+01 2.14294e-04 DD step 100504999 load imb.: force 22.9% Step Time Lambda 100505000 2010100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00544e+03 1.22617e+04 2.61181e+01 8.09677e+01 -8.91874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.52150e+04 -1.23274e+05 3.08027e+04 -9.24716e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 1.93659e+01 2.01919e-04 DD step 100509999 load imb.: force 21.6% Step Time Lambda 100510000 2010200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10390e+03 1.18928e+04 1.56462e+01 6.95003e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42267e+04 -1.51423e+04 -1.23556e+05 3.08312e+04 -9.27250e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 2.01790e+01 1.89976e-04 DD step 100514999 load imb.: force 21.8% Step Time Lambda 100515000 2010300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90031e+03 1.16816e+04 1.78361e+01 6.80101e+01 -8.91438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42838e+04 -1.50681e+04 -1.23828e+05 3.04454e+04 -9.33826e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 8.33890e+01 1.92474e-04 DD step 100519999 load imb.: force 19.8% Step Time Lambda 100520000 2010400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98435e+03 1.19014e+04 2.33984e+01 6.16353e+01 -8.94668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40083e+04 -1.50936e+04 -1.23598e+05 3.07502e+04 -9.28477e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 -7.65076e+01 2.14558e-04 DD step 100524999 load imb.: force 20.5% Step Time Lambda 100525000 2010500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07283e+03 1.17290e+04 8.27972e+00 4.59898e+01 -8.93923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35303e+04 -1.49801e+04 -1.23047e+05 3.06480e+04 -9.23986e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 -2.40648e+01 1.95162e-04 DD step 100529999 load imb.: force 21.6% Step Time Lambda 100530000 2010600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05644e+03 1.20868e+04 1.33846e+01 5.54809e+01 -8.90679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41163e+04 -1.50518e+04 -1.23024e+05 3.02705e+04 -9.27534e+04 Temperature Pressure (bar) Constr. rmsd 2.96473e+02 -2.09185e-01 1.95537e-04 DD step 100534999 load imb.: force 20.3% Step Time Lambda 100535000 2010700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25580e+03 1.20150e+04 4.01215e+01 4.95551e+01 -8.88571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41979e+04 -1.50591e+04 -1.22754e+05 3.07005e+04 -9.20531e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 8.42770e+01 1.91814e-04 DD step 100539999 load imb.: force 21.4% Step Time Lambda 100540000 2010800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11330e+03 1.16730e+04 1.02970e+01 5.89926e+01 -8.90359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34215e+04 -1.50672e+04 -1.22669e+05 3.08945e+04 -9.17746e+04 Temperature Pressure (bar) Constr. rmsd 3.02584e+02 -7.69090e+01 1.98804e-04 DD step 100544999 load imb.: force 23.1% Step Time Lambda 100545000 2010900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12229e+03 1.19728e+04 1.37068e+01 7.09645e+01 -8.88219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39636e+04 -1.51676e+04 -1.22773e+05 3.09686e+04 -9.18048e+04 Temperature Pressure (bar) Constr. rmsd 3.03310e+02 -6.26375e+01 1.92084e-04 Writing checkpoint, step 100546780 at Fri Apr 3 22:40:48 2015 DD step 100549999 load imb.: force 21.4% Step Time Lambda 100550000 2011000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85188e+03 1.19611e+04 1.21604e+01 5.10937e+01 -8.93011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39309e+04 -1.50463e+04 -1.23402e+05 3.02779e+04 -9.31241e+04 Temperature Pressure (bar) Constr. rmsd 2.96545e+02 2.51227e+01 1.95693e-04 DD step 100554999 load imb.: force 20.8% Step Time Lambda 100555000 2011100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00500e+03 1.19681e+04 1.88417e+01 4.69835e+01 -8.92311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44458e+04 -1.51105e+04 -1.23748e+05 3.09611e+04 -9.27873e+04 Temperature Pressure (bar) Constr. rmsd 3.03237e+02 3.91533e+01 2.00556e-04 DD step 100559999 load imb.: force 19.8% Step Time Lambda 100560000 2011200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01646e+03 1.18677e+04 1.04234e+01 4.39500e+01 -8.91757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36353e+04 -1.49256e+04 -1.22798e+05 3.08985e+04 -9.18996e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 3.21986e+01 2.13437e-04 DD step 100564999 load imb.: force 22.4% Step Time Lambda 100565000 2011300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91038e+03 1.20751e+04 9.10438e+00 6.10112e+01 -8.94516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41693e+04 -1.49332e+04 -1.23499e+05 3.05528e+04 -9.29457e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 3.45798e+01 1.87754e-04 DD step 100569999 load imb.: force 21.0% Step Time Lambda 100570000 2011400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10802e+03 1.21777e+04 2.52563e+01 5.78575e+01 -8.93438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44940e+04 -1.51151e+04 -1.23584e+05 3.03887e+04 -9.31953e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 4.48980e+01 1.93582e-04 DD step 100574999 load imb.: force 20.5% Step Time Lambda 100575000 2011500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06856e+03 1.18206e+04 1.71057e+01 6.01417e+01 -8.91343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42011e+04 -1.50961e+04 -1.23465e+05 3.04057e+04 -9.30594e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 1.44320e+02 1.93362e-04 DD step 100579999 load imb.: force 25.0% Step Time Lambda 100580000 2011600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94838e+03 1.20040e+04 1.91619e+01 3.92546e+01 -8.94062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40823e+04 -1.50512e+04 -1.23529e+05 3.06788e+04 -9.28501e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 2.96094e+01 1.95163e-04 DD step 100584999 load imb.: force 22.9% Step Time Lambda 100585000 2011700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04085e+03 1.19609e+04 1.93129e+01 6.00868e+01 -8.93131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40924e+04 -1.50027e+04 -1.23327e+05 3.06118e+04 -9.27153e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 -4.39177e+01 1.96558e-04 DD step 100589999 load imb.: force 21.1% Step Time Lambda 100590000 2011800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03211e+03 1.19548e+04 1.87815e+01 5.07484e+01 -8.97524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39335e+04 -1.50033e+04 -1.23633e+05 3.07565e+04 -9.28763e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 1.29418e+01 2.06178e-04 DD step 100594999 load imb.: force 22.5% Step Time Lambda 100595000 2011900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21757e+03 1.19434e+04 1.35067e+01 5.34987e+01 -8.95302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40556e+04 -1.49043e+04 -1.23262e+05 3.07380e+04 -9.25242e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 1.38010e+02 1.96586e-04 DD step 100599999 load imb.: force 20.3% Step Time Lambda 100600000 2012000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19529e+03 1.18135e+04 9.31761e+00 4.93827e+01 -8.96429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40396e+04 -1.51282e+04 -1.23743e+05 3.01894e+04 -9.35537e+04 Temperature Pressure (bar) Constr. rmsd 2.95679e+02 2.32566e+01 2.00224e-04 DD step 100604999 load imb.: force 20.0% Step Time Lambda 100605000 2012100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02806e+03 1.21271e+04 1.05180e+01 6.39105e+01 -9.00293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37860e+04 -1.49917e+04 -1.23577e+05 3.10758e+04 -9.25016e+04 Temperature Pressure (bar) Constr. rmsd 3.04360e+02 -3.57968e+01 1.92316e-04 DD step 100609999 load imb.: force 22.7% Step Time Lambda 100610000 2012200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25393e+03 1.18277e+04 2.20184e+01 4.64932e+01 -8.90787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41862e+04 -1.50108e+04 -1.23126e+05 3.04667e+04 -9.26589e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -3.45924e+01 1.98954e-04 DD step 100614999 load imb.: force 21.2% Step Time Lambda 100615000 2012300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03344e+03 1.19022e+04 1.62578e+01 5.58783e+01 -8.95670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36023e+04 -1.50227e+04 -1.23184e+05 3.01770e+04 -9.30073e+04 Temperature Pressure (bar) Constr. rmsd 2.95557e+02 2.17635e+01 1.91750e-04 DD step 100619999 load imb.: force 18.7% Step Time Lambda 100620000 2012400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01891e+03 1.18852e+04 2.42307e+01 5.00718e+01 -8.95875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35545e+04 -1.50122e+04 -1.23176e+05 3.06010e+04 -9.25748e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -7.52874e+01 1.97156e-04 DD step 100624999 load imb.: force 20.4% Step Time Lambda 100625000 2012500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18408e+03 1.19592e+04 1.32585e+01 5.11355e+01 -8.96457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45021e+04 -1.50213e+04 -1.23961e+05 3.12328e+04 -9.27286e+04 Temperature Pressure (bar) Constr. rmsd 3.05897e+02 -1.70615e+01 2.04946e-04 DD step 100629999 load imb.: force 21.4% Step Time Lambda 100630000 2012600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21618e+03 1.18748e+04 1.24311e+01 4.44334e+01 -8.97832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40261e+04 -1.51814e+04 -1.23843e+05 3.02806e+04 -9.35622e+04 Temperature Pressure (bar) Constr. rmsd 2.96572e+02 -7.14252e+01 2.09682e-04 DD step 100634999 load imb.: force 23.6% Step Time Lambda 100635000 2012700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07750e+03 1.17620e+04 1.89980e+01 4.75772e+01 -8.96001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32014e+04 -1.49268e+04 -1.22822e+05 3.09726e+04 -9.18497e+04 Temperature Pressure (bar) Constr. rmsd 3.03349e+02 -7.63932e+01 2.02542e-04 DD step 100639999 load imb.: force 21.6% Step Time Lambda 100640000 2012800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25526e+03 1.17916e+04 1.47171e+01 6.23848e+01 -8.93627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40888e+04 -1.49513e+04 -1.23279e+05 3.03010e+04 -9.29778e+04 Temperature Pressure (bar) Constr. rmsd 2.96772e+02 1.52919e+02 1.94325e-04 DD step 100644999 load imb.: force 22.3% Step Time Lambda 100645000 2012900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97559e+03 1.17997e+04 1.90047e+01 5.85673e+01 -8.93671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34879e+04 -1.50229e+04 -1.23025e+05 3.03896e+04 -9.26354e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 2.06563e+01 1.82090e-04 DD step 100649999 load imb.: force 20.8% Step Time Lambda 100650000 2013000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97116e+03 1.19749e+04 1.01989e+01 8.71663e+01 -8.90763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40959e+04 -1.49180e+04 -1.23047e+05 3.04556e+04 -9.25911e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -3.99977e+01 1.98717e-04 DD step 100654999 load imb.: force 23.9% Step Time Lambda 100655000 2013100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08267e+03 1.19457e+04 1.54093e+01 5.09190e+01 -8.95275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36874e+04 -1.51301e+04 -1.23250e+05 3.07569e+04 -9.24934e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 -1.17443e+02 2.12158e-04 DD step 100659999 load imb.: force 22.4% Step Time Lambda 100660000 2013200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10772e+03 1.18043e+04 1.95802e+01 6.76465e+01 -8.88379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43419e+04 -1.50959e+04 -1.23277e+05 3.08423e+04 -9.24343e+04 Temperature Pressure (bar) Constr. rmsd 3.02073e+02 -1.46399e+01 1.94700e-04 DD step 100664999 load imb.: force 24.1% Step Time Lambda 100665000 2013300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94618e+03 1.17579e+04 2.17692e+01 4.62026e+01 -8.96257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36584e+04 -1.49853e+04 -1.23497e+05 3.08173e+04 -9.26800e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 -8.41691e+00 1.92991e-04 DD step 100669999 load imb.: force 22.4% Step Time Lambda 100670000 2013400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12198e+03 1.16839e+04 6.23500e+00 5.53819e+01 -8.97254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37755e+04 -1.49309e+04 -1.23564e+05 3.10421e+04 -9.25222e+04 Temperature Pressure (bar) Constr. rmsd 3.04030e+02 2.99486e+01 1.91225e-04 DD step 100674999 load imb.: force 22.2% Step Time Lambda 100675000 2013500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92782e+03 1.19674e+04 1.52842e+01 5.73536e+01 -8.87762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38116e+04 -1.50051e+04 -1.22625e+05 3.00908e+04 -9.25342e+04 Temperature Pressure (bar) Constr. rmsd 2.94713e+02 -4.79657e+01 1.93905e-04 DD step 100679999 load imb.: force 20.0% Step Time Lambda 100680000 2013600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03977e+03 1.18361e+04 2.25490e+01 5.47757e+01 -8.90939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37892e+04 -1.49109e+04 -1.22841e+05 3.08686e+04 -9.19721e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 1.27474e+01 1.90140e-04 DD step 100684999 load imb.: force 22.1% Step Time Lambda 100685000 2013700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90456e+03 1.19782e+04 1.96705e+01 6.62585e+01 -8.92125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39541e+04 -1.48444e+04 -1.23042e+05 3.08097e+04 -9.22326e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 3.27245e+00 1.93070e-04 DD step 100689999 load imb.: force 21.3% Step Time Lambda 100690000 2013800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17932e+03 1.19160e+04 1.71962e+01 4.75934e+01 -8.93015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40803e+04 -1.50908e+04 -1.23313e+05 3.05787e+04 -9.27340e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 5.09057e+01 1.79626e-04 DD step 100694999 load imb.: force 22.8% Step Time Lambda 100695000 2013900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99931e+03 1.18479e+04 2.23378e+01 3.59900e+01 -8.92306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40273e+04 -1.50227e+04 -1.23375e+05 3.08013e+04 -9.25738e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 5.40690e+01 2.01801e-04 DD step 100699999 load imb.: force 19.7% Step Time Lambda 100700000 2014000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03409e+03 1.17925e+04 1.50987e+01 4.67555e+01 -8.96353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39770e+04 -1.50121e+04 -1.23736e+05 3.02126e+04 -9.35234e+04 Temperature Pressure (bar) Constr. rmsd 2.95906e+02 -8.36276e+01 2.04384e-04 DD step 100704999 load imb.: force 21.8% Step Time Lambda 100705000 2014100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96984e+03 1.18131e+04 1.54434e+01 6.02739e+01 -8.93671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37242e+04 -1.48931e+04 -1.23126e+05 3.05041e+04 -9.26216e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 3.32481e+01 1.85940e-04 DD step 100709999 load imb.: force 21.0% Step Time Lambda 100710000 2014200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10279e+03 1.18083e+04 9.77053e+00 6.60406e+01 -8.95928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42230e+04 -1.50222e+04 -1.23851e+05 3.10562e+04 -9.27948e+04 Temperature Pressure (bar) Constr. rmsd 3.04168e+02 3.47403e+01 1.99781e-04 DD step 100714999 load imb.: force 20.9% Step Time Lambda 100715000 2014300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98917e+03 1.19321e+04 5.92535e+00 6.94295e+01 -9.00910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39551e+04 -1.51092e+04 -1.24159e+05 3.08746e+04 -9.32840e+04 Temperature Pressure (bar) Constr. rmsd 3.02390e+02 7.51085e+01 2.10789e-04 DD step 100719999 load imb.: force 21.1% Step Time Lambda 100720000 2014400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06363e+03 1.20405e+04 9.69180e+00 6.01198e+01 -8.92422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38323e+04 -1.50470e+04 -1.22948e+05 3.09985e+04 -9.19491e+04 Temperature Pressure (bar) Constr. rmsd 3.03602e+02 -7.04756e+01 1.89204e-04 DD step 100724999 load imb.: force 24.2% Step Time Lambda 100725000 2014500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13056e+03 1.18507e+04 1.29027e+01 6.85537e+01 -8.93366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39950e+04 -1.49740e+04 -1.23243e+05 3.04794e+04 -9.27634e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 2.75615e+01 1.93949e-04 DD step 100729999 load imb.: force 20.8% Step Time Lambda 100730000 2014600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02017e+03 1.18732e+04 3.25129e+01 5.33936e+01 -8.94285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35534e+04 -1.49231e+04 -1.22926e+05 3.05739e+04 -9.23518e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 8.75314e+01 2.05880e-04 DD step 100734999 load imb.: force 22.2% Step Time Lambda 100735000 2014700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95344e+03 1.17633e+04 1.44227e+01 9.70966e+01 -8.98323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36549e+04 -1.49474e+04 -1.23606e+05 3.09417e+04 -9.26647e+04 Temperature Pressure (bar) Constr. rmsd 3.03046e+02 -4.91308e+01 2.04562e-04 DD step 100739999 load imb.: force 22.5% Step Time Lambda 100740000 2014800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12066e+03 1.17381e+04 1.63976e+01 4.70881e+01 -8.92466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38375e+04 -1.49837e+04 -1.23145e+05 3.05922e+04 -9.25533e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 1.89472e+01 2.02933e-04 DD step 100744999 load imb.: force 22.5% Step Time Lambda 100745000 2014900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81547e+03 1.20661e+04 2.17197e+01 6.27912e+01 -8.94771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36802e+04 -1.49575e+04 -1.23149e+05 3.08195e+04 -9.23292e+04 Temperature Pressure (bar) Constr. rmsd 3.01849e+02 5.82491e+01 2.00970e-04 DD step 100749999 load imb.: force 18.8% Step Time Lambda 100750000 2015000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07106e+03 1.19760e+04 1.56680e+01 6.25440e+01 -8.97495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35599e+04 -1.50513e+04 -1.23235e+05 3.07755e+04 -9.24599e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 -4.94463e+01 2.09881e-04 DD step 100754999 load imb.: force 21.2% Step Time Lambda 100755000 2015100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13364e+03 1.16517e+04 1.39146e+01 4.39728e+01 -8.91757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42789e+04 -1.49546e+04 -1.23566e+05 3.04378e+04 -9.31281e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 1.57555e+02 1.91999e-04 DD step 100759999 load imb.: force 22.3% Step Time Lambda 100760000 2015200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03592e+03 1.16844e+04 2.21971e+01 7.74828e+01 -8.97664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35350e+04 -1.49434e+04 -1.23425e+05 3.01491e+04 -9.32756e+04 Temperature Pressure (bar) Constr. rmsd 2.95284e+02 -1.93185e+01 1.96594e-04 DD step 100764999 load imb.: force 21.0% Step Time Lambda 100765000 2015300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84050e+03 1.21122e+04 1.71290e+01 4.60612e+01 -8.88055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39853e+04 -1.49278e+04 -1.22703e+05 3.07447e+04 -9.19580e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 1.54811e+01 2.00691e-04 DD step 100769999 load imb.: force 23.0% Step Time Lambda 100770000 2015400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25755e+03 1.19944e+04 4.27044e+01 5.93712e+01 -8.93111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41650e+04 -1.51371e+04 -1.23259e+05 3.09524e+04 -9.23069e+04 Temperature Pressure (bar) Constr. rmsd 3.03151e+02 -1.56015e+01 1.91543e-04 DD step 100774999 load imb.: force 22.8% Step Time Lambda 100775000 2015500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04409e+03 1.18725e+04 2.02506e+01 4.02787e+01 -8.95171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36477e+04 -1.48814e+04 -1.23069e+05 3.07950e+04 -9.22740e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 -1.13300e+02 1.98554e-04 DD step 100779999 load imb.: force 22.4% Step Time Lambda 100780000 2015600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29105e+03 1.18610e+04 7.96293e+00 5.24123e+01 -8.92834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40037e+04 -1.51807e+04 -1.23255e+05 3.04701e+04 -9.27853e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 -7.01062e+00 1.94218e-04 DD step 100784999 load imb.: force 21.2% Step Time Lambda 100785000 2015700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02303e+03 1.17829e+04 2.98045e+01 3.57423e+01 -8.96071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38312e+04 -1.50832e+04 -1.23650e+05 3.06060e+04 -9.30440e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 -9.87463e+00 1.99530e-04 DD step 100789999 load imb.: force 23.7% Step Time Lambda 100790000 2015800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85736e+03 1.17917e+04 1.58172e+01 5.35307e+01 -8.92758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41174e+04 -1.49221e+04 -1.23597e+05 3.08390e+04 -9.27579e+04 Temperature Pressure (bar) Constr. rmsd 3.02040e+02 7.97074e+00 2.07506e-04 DD step 100794999 load imb.: force 20.6% Step Time Lambda 100795000 2015900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99374e+03 1.21576e+04 1.67725e+01 5.68609e+01 -8.94968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46293e+04 -1.51795e+04 -1.24081e+05 3.08907e+04 -9.31900e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 3.94594e+00 1.97862e-04 DD step 100799999 load imb.: force 20.3% Step Time Lambda 100800000 2016000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02712e+03 1.21416e+04 2.28378e+01 6.35994e+01 -8.96815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44625e+04 -1.52098e+04 -1.24099e+05 3.10482e+04 -9.30505e+04 Temperature Pressure (bar) Constr. rmsd 3.04089e+02 1.08709e+01 1.96557e-04 DD step 100804999 load imb.: force 24.6% Step Time Lambda 100805000 2016100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07916e+03 1.18852e+04 9.73673e+00 5.98749e+01 -8.86364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41834e+04 -1.51140e+04 -1.22900e+05 3.09680e+04 -9.19319e+04 Temperature Pressure (bar) Constr. rmsd 3.03304e+02 -2.39496e+01 2.02096e-04 DD step 100809999 load imb.: force 22.9% Step Time Lambda 100810000 2016200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11673e+03 1.20101e+04 1.09678e+01 4.18258e+01 -8.91037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42600e+04 -1.52499e+04 -1.23434e+05 3.06985e+04 -9.27355e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 2.45180e+01 1.96194e-04 DD step 100814999 load imb.: force 20.6% Step Time Lambda 100815000 2016300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04281e+03 1.18897e+04 1.10855e+01 5.97529e+01 -8.88553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39249e+04 -1.49915e+04 -1.22768e+05 3.00817e+04 -9.26866e+04 Temperature Pressure (bar) Constr. rmsd 2.94624e+02 -4.18626e+01 1.92323e-04 DD step 100819999 load imb.: force 23.7% Step Time Lambda 100820000 2016400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08061e+03 1.16558e+04 1.93890e+01 3.83920e+01 -8.94307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35104e+04 -1.50078e+04 -1.23155e+05 3.04793e+04 -9.26753e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 4.04263e-01 2.03113e-04 DD step 100824999 load imb.: force 20.5% Step Time Lambda 100825000 2016500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92648e+03 1.19028e+04 3.11920e+01 5.83014e+01 -8.91839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39265e+04 -1.49781e+04 -1.23170e+05 3.08284e+04 -9.23414e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -7.88516e+01 1.95569e-04 DD step 100829999 load imb.: force 22.8% Step Time Lambda 100830000 2016600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97335e+03 1.19778e+04 1.55524e+01 8.10775e+01 -8.91464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.50096e+04 -1.23792e+05 3.04388e+04 -9.33530e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 1.32958e+02 1.95342e-04 DD step 100834999 load imb.: force 21.3% Step Time Lambda 100835000 2016700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06649e+03 1.16530e+04 1.90873e+01 8.76336e+01 -8.95863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38431e+04 -1.48393e+04 -1.23443e+05 3.05179e+04 -9.29248e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 1.25407e+01 1.96509e-04 DD step 100839999 load imb.: force 19.7% Step Time Lambda 100840000 2016800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06985e+03 1.21085e+04 1.70561e+01 9.83464e+01 -8.95274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37751e+04 -1.50821e+04 -1.23091e+05 3.05827e+04 -9.25081e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 -5.06333e+01 1.86105e-04 DD step 100844999 load imb.: force 21.4% Step Time Lambda 100845000 2016900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04048e+03 1.17294e+04 1.79355e+01 5.97927e+01 -8.92594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43061e+04 -1.49377e+04 -1.23656e+05 3.01642e+04 -9.34914e+04 Temperature Pressure (bar) Constr. rmsd 2.95431e+02 4.53463e+01 1.82525e-04 DD step 100849999 load imb.: force 21.9% Step Time Lambda 100850000 2017000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14650e+03 1.18537e+04 1.84517e+01 5.79617e+01 -8.95209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35943e+04 -1.49861e+04 -1.23025e+05 3.06580e+04 -9.23667e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -6.34300e+01 1.97375e-04 DD step 100854999 load imb.: force 19.9% Step Time Lambda 100855000 2017100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19284e+03 1.18295e+04 2.32109e+01 7.26832e+01 -8.89193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41639e+04 -1.50283e+04 -1.22993e+05 3.05618e+04 -9.24314e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -5.45969e+01 1.95972e-04 DD step 100859999 load imb.: force 21.2% Step Time Lambda 100860000 2017200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20294e+03 1.19572e+04 1.89001e+01 5.77279e+01 -8.94279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41740e+04 -1.51426e+04 -1.23508e+05 3.08600e+04 -9.26477e+04 Temperature Pressure (bar) Constr. rmsd 3.02246e+02 -1.00421e+02 2.02356e-04 DD step 100864999 load imb.: force 22.0% Step Time Lambda 100865000 2017300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10646e+03 1.18930e+04 3.35340e+01 5.03465e+01 -8.95285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39810e+04 -1.49246e+04 -1.23351e+05 3.03493e+04 -9.30014e+04 Temperature Pressure (bar) Constr. rmsd 2.97244e+02 -1.48912e+01 1.93584e-04 DD step 100869999 load imb.: force 21.6% Step Time Lambda 100870000 2017400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25844e+03 1.19834e+04 1.62389e+01 5.95344e+01 -8.90681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33582e+04 -1.50827e+04 -1.22191e+05 3.08296e+04 -9.13618e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 7.18138e+01 1.95282e-04 DD step 100874999 load imb.: force 20.3% Step Time Lambda 100875000 2017500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07905e+03 1.18675e+04 1.59007e+01 5.80076e+01 -8.91207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43910e+04 -1.51173e+04 -1.23608e+05 3.05893e+04 -9.30191e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 -7.50251e+00 1.92767e-04 DD step 100879999 load imb.: force 21.8% Step Time Lambda 100880000 2017600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97832e+03 1.18763e+04 8.88605e+00 3.87703e+01 -8.89753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44931e+04 -1.49359e+04 -1.23502e+05 3.07607e+04 -9.27414e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 9.36828e+01 2.00828e-04 DD step 100884999 load imb.: force 21.2% Step Time Lambda 100885000 2017700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88304e+03 1.16279e+04 2.26433e+01 6.17371e+01 -8.91400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38974e+04 -1.48331e+04 -1.23275e+05 3.04928e+04 -9.27825e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 1.14140e+02 1.88908e-04 DD step 100889999 load imb.: force 21.4% Step Time Lambda 100890000 2017800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01066e+03 1.19703e+04 1.72471e+01 5.03743e+01 -8.90400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.50439e+04 -1.23422e+05 3.05925e+04 -9.28294e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 4.14106e+00 1.87104e-04 DD step 100894999 load imb.: force 22.1% Step Time Lambda 100895000 2017900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14643e+03 1.20474e+04 3.27406e+01 1.03538e+02 -8.90312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45042e+04 -1.51261e+04 -1.23331e+05 3.07164e+04 -9.26150e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 7.84139e+01 2.01421e-04 DD step 100899999 load imb.: force 22.8% Step Time Lambda 100900000 2018000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90934e+03 1.18722e+04 1.42727e+01 6.99597e+01 -8.90651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39210e+04 -1.49205e+04 -1.23041e+05 3.04429e+04 -9.25980e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 3.70953e+01 1.97287e-04 DD step 100904999 load imb.: force 24.2% Step Time Lambda 100905000 2018100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06003e+03 1.19852e+04 1.35585e+01 6.83500e+01 -8.96052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40627e+04 -1.51892e+04 -1.23730e+05 3.06908e+04 -9.30392e+04 Temperature Pressure (bar) Constr. rmsd 3.00589e+02 -7.52093e+01 1.99015e-04 DD step 100909999 load imb.: force 22.8% Step Time Lambda 100910000 2018200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34515e+03 1.21484e+04 1.56525e+01 5.43831e+01 -8.91596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49820e+04 -1.53297e+04 -1.23908e+05 3.07481e+04 -9.31596e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 6.71310e+00 1.92472e-04 DD step 100914999 load imb.: force 24.5% Step Time Lambda 100915000 2018300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19907e+03 1.19159e+04 1.24630e+01 7.22992e+01 -8.89635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41494e+04 -1.50641e+04 -1.22977e+05 3.17758e+04 -9.12014e+04 Temperature Pressure (bar) Constr. rmsd 3.11216e+02 6.50429e+01 2.06037e-04 DD step 100919999 load imb.: force 20.9% Step Time Lambda 100920000 2018400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04997e+03 1.18959e+04 2.91299e+01 5.74748e+01 -8.89956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37250e+04 -1.50611e+04 -1.22749e+05 3.03755e+04 -9.23738e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 -1.40329e+02 1.89808e-04 DD step 100924999 load imb.: force 21.8% Step Time Lambda 100925000 2018500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22984e+03 1.19329e+04 3.05785e+01 7.01358e+01 -8.95343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40404e+04 -1.51827e+04 -1.23494e+05 3.05291e+04 -9.29649e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 5.21350e+00 1.90940e-04 DD step 100929999 load imb.: force 22.7% Step Time Lambda 100930000 2018600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11036e+03 1.19161e+04 1.62349e+01 4.92859e+01 -8.95857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43691e+04 -1.49725e+04 -1.23835e+05 3.05463e+04 -9.32891e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 1.01051e+02 1.85303e-04 DD step 100934999 load imb.: force 20.6% Step Time Lambda 100935000 2018700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88875e+03 1.19525e+04 2.21539e+01 7.35995e+01 -8.95633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34542e+04 -1.49990e+04 -1.23080e+05 3.04725e+04 -9.26071e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 5.69886e+00 1.91335e-04 DD step 100939999 load imb.: force 22.1% Step Time Lambda 100940000 2018800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01051e+03 1.16004e+04 1.40084e+01 4.81287e+01 -8.92425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41999e+04 -1.50673e+04 -1.23837e+05 3.05374e+04 -9.32993e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 -4.93682e+00 2.01542e-04 DD step 100944999 load imb.: force 20.3% Step Time Lambda 100945000 2018900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95405e+03 1.20058e+04 2.34485e+01 6.32689e+01 -8.91338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42262e+04 -1.51185e+04 -1.23432e+05 3.09203e+04 -9.25116e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 -6.24461e+00 2.05448e-04 DD step 100949999 load imb.: force 19.8% Step Time Lambda 100950000 2019000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02920e+03 1.18113e+04 1.34564e+01 6.23080e+01 -8.91231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38209e+04 -1.49962e+04 -1.23024e+05 3.07195e+04 -9.23045e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 4.69260e+01 1.88919e-04 DD step 100954999 load imb.: force 22.8% Step Time Lambda 100955000 2019100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07089e+03 1.18213e+04 6.92086e+00 6.11840e+01 -8.88530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35053e+04 -1.49877e+04 -1.22386e+05 3.07668e+04 -9.16189e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 -5.66961e+01 2.04433e-04 DD step 100959999 load imb.: force 22.4% Step Time Lambda 100960000 2019200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19431e+03 1.18219e+04 1.86149e+01 6.08249e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.50119e+04 -1.23519e+05 3.04840e+04 -9.30349e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 8.42235e+01 1.96569e-04 DD step 100964999 load imb.: force 19.1% Step Time Lambda 100965000 2019300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92204e+03 1.18859e+04 1.97257e+01 6.46374e+01 -8.93558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39112e+04 -1.49844e+04 -1.23359e+05 3.09737e+04 -9.23854e+04 Temperature Pressure (bar) Constr. rmsd 3.03359e+02 8.62367e+01 2.04343e-04 DD step 100969999 load imb.: force 21.0% Step Time Lambda 100970000 2019400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15037e+03 1.18453e+04 1.52784e+01 5.94216e+01 -8.91249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34302e+04 -1.48974e+04 -1.22382e+05 3.08227e+04 -9.15595e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 -2.15862e+01 2.01969e-04 DD step 100974999 load imb.: force 20.8% Step Time Lambda 100975000 2019500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00440e+03 1.19602e+04 1.53857e+01 5.48990e+01 -8.94969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36951e+04 -1.50800e+04 -1.23237e+05 3.06192e+04 -9.26179e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -1.21797e+02 2.08331e-04 DD step 100979999 load imb.: force 20.9% Step Time Lambda 100980000 2019600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25960e+03 1.17857e+04 1.24264e+01 5.21275e+01 -8.96464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35827e+04 -1.50017e+04 -1.23121e+05 3.07302e+04 -9.23907e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 4.58053e+01 2.04469e-04 DD step 100984999 load imb.: force 26.0% Step Time Lambda 100985000 2019700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88944e+03 1.19924e+04 1.40553e+01 4.38808e+01 -8.93743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41264e+04 -1.49504e+04 -1.23511e+05 3.11558e+04 -9.23555e+04 Temperature Pressure (bar) Constr. rmsd 3.05143e+02 5.81050e+01 2.00505e-04 DD step 100989999 load imb.: force 22.6% Step Time Lambda 100990000 2019800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02940e+03 1.19030e+04 1.56858e+01 4.72089e+01 -8.88585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42289e+04 -1.50877e+04 -1.23180e+05 3.13644e+04 -9.18154e+04 Temperature Pressure (bar) Constr. rmsd 3.07187e+02 1.99874e+01 2.04884e-04 DD step 100994999 load imb.: force 21.2% Step Time Lambda 100995000 2019900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99617e+03 1.20607e+04 1.82705e+01 5.67181e+01 -8.95173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45141e+04 -1.51098e+04 -1.24009e+05 3.08237e+04 -9.31856e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 7.07883e+01 2.05064e-04 DD step 100999999 load imb.: force 20.9% Step Time Lambda 101000000 2020000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88042e+03 1.18306e+04 1.42929e+01 3.42081e+01 -8.93621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37698e+04 -1.50036e+04 -1.23376e+05 3.05158e+04 -9.28602e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 -8.27058e+01 2.11281e-04 Writing checkpoint, step 101003580 at Fri Apr 3 22:55:48 2015 DD step 101004999 load imb.: force 21.5% Step Time Lambda 101005000 2020100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17797e+03 1.16721e+04 1.91432e+01 7.34954e+01 -8.95555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33035e+04 -1.49402e+04 -1.22857e+05 3.07265e+04 -9.21300e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 9.37565e+01 1.97971e-04 DD step 101009999 load imb.: force 22.2% Step Time Lambda 101010000 2020200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01577e+03 1.20173e+04 1.84146e+01 6.36951e+01 -8.96303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37974e+04 -1.50661e+04 -1.23379e+05 3.04644e+04 -9.29142e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 -3.45466e+01 1.93631e-04 DD step 101014999 load imb.: force 20.2% Step Time Lambda 101015000 2020300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19324e+03 1.18825e+04 1.88746e+01 5.17371e+01 -8.91826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41576e+04 -1.51257e+04 -1.23320e+05 3.06101e+04 -9.27095e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 1.06684e+01 2.01377e-04 DD step 101019999 load imb.: force 19.8% Step Time Lambda 101020000 2020400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22223e+03 1.18488e+04 1.85380e+01 5.81629e+01 -8.91915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41571e+04 -1.50524e+04 -1.23253e+05 3.11392e+04 -9.21139e+04 Temperature Pressure (bar) Constr. rmsd 3.04981e+02 6.15275e+01 2.07147e-04 DD step 101024999 load imb.: force 24.5% Step Time Lambda 101025000 2020500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.19881e+04 1.15527e+01 7.23298e+01 -8.91464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45849e+04 -1.51805e+04 -1.23818e+05 3.09246e+04 -9.28935e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 -5.16553e+00 2.04395e-04 DD step 101029999 load imb.: force 20.5% Step Time Lambda 101030000 2020600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22807e+03 1.17892e+04 1.57336e+01 3.53116e+01 -8.93707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38429e+04 -1.51478e+04 -1.23293e+05 3.03408e+04 -9.29522e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 6.84805e+01 1.89077e-04 DD step 101034999 load imb.: force 24.6% Step Time Lambda 101035000 2020700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83046e+03 1.17997e+04 1.17126e+01 7.30179e+01 -8.92300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36392e+04 -1.48993e+04 -1.23054e+05 3.07410e+04 -9.23126e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 7.26629e+01 2.00095e-04 DD step 101039999 load imb.: force 21.0% Step Time Lambda 101040000 2020800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07659e+03 1.19801e+04 2.01048e+01 5.16882e+01 -8.85802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43580e+04 -1.50636e+04 -1.22873e+05 3.11080e+04 -9.17653e+04 Temperature Pressure (bar) Constr. rmsd 3.04675e+02 5.48936e+01 2.02364e-04 DD step 101044999 load imb.: force 22.4% Step Time Lambda 101045000 2020900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20689e+03 1.18698e+04 1.17540e+01 5.25047e+01 -8.95345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35960e+04 -1.50573e+04 -1.23047e+05 3.08512e+04 -9.21957e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 -6.42953e+01 1.88098e-04 DD step 101049999 load imb.: force 22.0% Step Time Lambda 101050000 2021000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04445e+03 1.18025e+04 3.22483e+01 5.76915e+01 -8.96437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40895e+04 -1.49867e+04 -1.23783e+05 3.04275e+04 -9.33554e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 -3.70131e+01 1.99781e-04 DD step 101054999 load imb.: force 22.7% Step Time Lambda 101055000 2021100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09333e+03 1.17540e+04 2.23020e+01 8.17402e+01 -8.89073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42444e+04 -1.50897e+04 -1.23290e+05 3.07796e+04 -9.25104e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 1.59262e+01 2.07520e-04 DD step 101059999 load imb.: force 21.9% Step Time Lambda 101060000 2021200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89413e+03 1.19527e+04 2.08608e+01 4.90391e+01 -8.91372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37651e+04 -1.51085e+04 -1.23094e+05 3.04649e+04 -9.26292e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 -4.61810e+01 1.89727e-04 DD step 101064999 load imb.: force 23.9% Step Time Lambda 101065000 2021300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99281e+03 1.20295e+04 1.91956e+01 4.03603e+01 -8.94411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37469e+04 -1.50535e+04 -1.23160e+05 3.07443e+04 -9.24153e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 -2.52484e+00 1.89322e-04 DD step 101069999 load imb.: force 17.6% Step Time Lambda 101070000 2021400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13401e+03 1.18279e+04 2.14961e+01 6.58572e+01 -8.92611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39995e+04 -1.49932e+04 -1.23204e+05 3.03419e+04 -9.28626e+04 Temperature Pressure (bar) Constr. rmsd 2.97171e+02 3.47002e+01 1.87960e-04 DD step 101074999 load imb.: force 26.7% Step Time Lambda 101075000 2021500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90638e+03 1.18447e+04 1.14300e+01 6.61916e+01 -8.91541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40848e+04 -1.49149e+04 -1.23325e+05 3.08948e+04 -9.24303e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 -5.24504e+01 1.88815e-04 DD step 101079999 load imb.: force 21.3% Step Time Lambda 101080000 2021600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95669e+03 1.18097e+04 8.49584e+00 6.44603e+01 -8.94918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40111e+04 -1.49712e+04 -1.23635e+05 3.06267e+04 -9.30080e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 1.01238e+01 2.05664e-04 DD step 101084999 load imb.: force 20.8% Step Time Lambda 101085000 2021700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11572e+03 1.20527e+04 2.89917e+01 7.87435e+01 -8.89487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38808e+04 -1.51257e+04 -1.22679e+05 3.05504e+04 -9.21287e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 1.92808e+01 1.94067e-04 DD step 101089999 load imb.: force 20.7% Step Time Lambda 101090000 2021800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01367e+03 1.18261e+04 1.59846e+01 4.48141e+01 -8.93646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39463e+04 -1.50162e+04 -1.23427e+05 3.05768e+04 -9.28497e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 -6.21265e+01 2.06445e-04 DD step 101094999 load imb.: force 21.4% Step Time Lambda 101095000 2021900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98517e+03 1.18217e+04 1.59753e+01 4.59950e+01 -8.94039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37170e+04 -1.48989e+04 -1.23151e+05 3.07707e+04 -9.23802e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 1.55262e+01 1.99407e-04 DD step 101099999 load imb.: force 21.4% Step Time Lambda 101100000 2022000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03252e+03 1.19425e+04 2.48128e+01 3.79079e+01 -8.86722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37441e+04 -1.51276e+04 -1.22506e+05 3.03951e+04 -9.21111e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -2.38216e+01 1.93448e-04 DD step 101104999 load imb.: force 25.3% Step Time Lambda 101105000 2022100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01437e+03 1.19580e+04 2.89893e+01 4.77463e+01 -8.93818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38937e+04 -1.49220e+04 -1.23148e+05 3.06614e+04 -9.24869e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 2.17130e+01 2.01268e-04 DD step 101109999 load imb.: force 21.9% Step Time Lambda 101110000 2022200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02704e+03 1.18155e+04 2.81155e+01 5.69187e+01 -8.95887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36376e+04 -1.49717e+04 -1.23271e+05 3.05941e+04 -9.26765e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 1.30987e+01 2.06102e-04 DD step 101114999 load imb.: force 22.0% Step Time Lambda 101115000 2022300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24290e+03 1.20814e+04 1.37433e+01 6.91889e+01 -8.97747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46598e+04 -1.51766e+04 -1.24204e+05 3.06881e+04 -9.35157e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 -5.50805e+00 2.04723e-04 DD step 101119999 load imb.: force 23.4% Step Time Lambda 101120000 2022400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13667e+03 1.21411e+04 1.24341e+01 5.08597e+01 -8.93641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43269e+04 -1.52545e+04 -1.23604e+05 3.06781e+04 -9.29264e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -1.72611e+00 2.09478e-04 DD step 101124999 load imb.: force 20.2% Step Time Lambda 101125000 2022500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89076e+03 1.18752e+04 1.64057e+01 5.16968e+01 -8.95246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41661e+04 -1.50946e+04 -1.23951e+05 3.11672e+04 -9.27841e+04 Temperature Pressure (bar) Constr. rmsd 3.05255e+02 -8.37511e+01 2.01867e-04 DD step 101129999 load imb.: force 21.6% Step Time Lambda 101130000 2022600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18865e+03 1.19272e+04 2.36102e+01 4.28981e+01 -8.93379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44877e+04 -1.50824e+04 -1.23726e+05 3.05868e+04 -9.31388e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 -4.23473e+01 1.92218e-04 DD step 101134999 load imb.: force 22.8% Step Time Lambda 101135000 2022700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94477e+03 1.18351e+04 1.94371e+01 4.89302e+01 -8.91678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35515e+04 -1.48896e+04 -1.22761e+05 3.12245e+04 -9.15361e+04 Temperature Pressure (bar) Constr. rmsd 3.05816e+02 -1.20509e+00 2.04535e-04 DD step 101139999 load imb.: force 26.3% Step Time Lambda 101140000 2022800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97274e+03 1.19739e+04 1.47518e+01 9.16831e+01 -8.94073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41791e+04 -1.51430e+04 -1.23676e+05 3.03569e+04 -9.33194e+04 Temperature Pressure (bar) Constr. rmsd 2.97319e+02 -2.94483e+00 1.96240e-04 DD step 101144999 load imb.: force 20.9% Step Time Lambda 101145000 2022900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13334e+03 1.19712e+04 1.00155e+01 6.25958e+01 -8.97940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44908e+04 -1.52675e+04 -1.24375e+05 3.06983e+04 -9.36768e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 -1.01915e+02 1.91017e-04 DD step 101149999 load imb.: force 21.8% Step Time Lambda 101150000 2023000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93100e+03 1.18140e+04 2.24422e+01 6.63968e+01 -8.92266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37112e+04 -1.49871e+04 -1.23091e+05 3.13144e+04 -9.17767e+04 Temperature Pressure (bar) Constr. rmsd 3.06696e+02 -2.99506e+01 1.95639e-04 DD step 101154999 load imb.: force 20.9% Step Time Lambda 101155000 2023100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00474e+03 1.20535e+04 1.66913e+01 7.46153e+01 -8.96379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42874e+04 -1.49838e+04 -1.23760e+05 3.07270e+04 -9.30325e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 3.12299e+01 2.03314e-04 DD step 101159999 load imb.: force 21.8% Step Time Lambda 101160000 2023200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26673e+03 1.18136e+04 2.77519e+01 7.34868e+01 -8.96672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39488e+04 -1.50774e+04 -1.23512e+05 3.04165e+04 -9.30955e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 -4.85737e+01 2.14010e-04 DD step 101164999 load imb.: force 19.6% Step Time Lambda 101165000 2023300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93313e+03 1.21966e+04 1.47533e+01 6.19716e+01 -8.88093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.51399e+04 -1.23476e+05 3.08522e+04 -9.26240e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 -3.47066e+01 1.89839e-04 DD step 101169999 load imb.: force 22.4% Step Time Lambda 101170000 2023400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15972e+03 1.18642e+04 2.53090e+01 7.92260e+01 -8.96119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43084e+04 -1.50684e+04 -1.23860e+05 3.04156e+04 -9.34446e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 5.22046e+01 1.97287e-04 DD step 101174999 load imb.: force 21.4% Step Time Lambda 101175000 2023500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99769e+03 1.19023e+04 2.16505e+01 5.87304e+01 -8.94856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35446e+04 -1.51590e+04 -1.23209e+05 3.05643e+04 -9.26445e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 3.12747e+01 1.95623e-04 DD step 101179999 load imb.: force 18.9% Step Time Lambda 101180000 2023600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10185e+03 1.17245e+04 9.08524e+00 6.02156e+01 -9.01857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40369e+04 -1.48986e+04 -1.24226e+05 3.08107e+04 -9.34150e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -1.26136e+01 1.87762e-04 DD step 101184999 load imb.: force 23.4% Step Time Lambda 101185000 2023700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14342e+03 1.20958e+04 1.50613e+01 9.66574e+01 -8.92236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43964e+04 -1.51625e+04 -1.23432e+05 3.08165e+04 -9.26151e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 -2.62161e+01 1.90228e-04 DD step 101189999 load imb.: force 27.4% Step Time Lambda 101190000 2023800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10213e+03 1.16852e+04 1.70548e+01 7.61588e+01 -8.93735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33366e+04 -1.50295e+04 -1.22859e+05 3.06798e+04 -9.21792e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 1.35541e+01 1.96593e-04 DD step 101194999 load imb.: force 22.7% Step Time Lambda 101195000 2023900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15290e+03 1.19292e+04 1.63635e+01 4.86088e+01 -8.97243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38689e+04 -1.51408e+04 -1.23587e+05 3.03376e+04 -9.32494e+04 Temperature Pressure (bar) Constr. rmsd 2.97130e+02 -7.26541e+01 1.87836e-04 DD step 101199999 load imb.: force 21.7% Step Time Lambda 101200000 2024000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98824e+03 1.19806e+04 1.36207e+01 6.01148e+01 -8.93481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.51695e+04 -1.24035e+05 3.04633e+04 -9.35720e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 -2.15154e+01 1.85625e-04 DD step 101204999 load imb.: force 23.6% Step Time Lambda 101205000 2024100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10256e+03 1.17806e+04 1.24084e+01 5.50447e+01 -8.92272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37800e+04 -1.49607e+04 -1.23017e+05 3.06106e+04 -9.24067e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 -1.74261e+01 1.95822e-04 DD step 101209999 load imb.: force 22.6% Step Time Lambda 101210000 2024200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97670e+03 1.17214e+04 1.90300e+01 6.40331e+01 -8.91089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38481e+04 -1.50139e+04 -1.23190e+05 3.12708e+04 -9.19190e+04 Temperature Pressure (bar) Constr. rmsd 3.06269e+02 6.87010e+01 1.93074e-04 DD step 101214999 load imb.: force 20.2% Step Time Lambda 101215000 2024300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93016e+03 1.19306e+04 1.94660e+01 5.94422e+01 -8.92495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40857e+04 -1.50022e+04 -1.23398e+05 3.05980e+04 -9.27996e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -3.37475e+01 1.94611e-04 DD step 101219999 load imb.: force 22.4% Step Time Lambda 101220000 2024400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94918e+03 1.18316e+04 6.36075e+00 5.18893e+01 -8.91022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38121e+04 -1.49304e+04 -1.23006e+05 3.08778e+04 -9.21279e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 3.03277e+01 1.96862e-04 DD step 101224999 load imb.: force 20.8% Step Time Lambda 101225000 2024500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23549e+03 1.17701e+04 1.63565e+01 7.96830e+01 -8.98994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34309e+04 -1.50552e+04 -1.23284e+05 3.03816e+04 -9.29023e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 -6.19150e+01 1.87631e-04 DD step 101229999 load imb.: force 19.8% Step Time Lambda 101230000 2024600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82452e+03 1.19758e+04 1.07367e+01 5.27613e+01 -8.87080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39748e+04 -1.49230e+04 -1.22742e+05 3.07007e+04 -9.20412e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 1.16645e+02 1.99963e-04 DD step 101234999 load imb.: force 21.2% Step Time Lambda 101235000 2024700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19448e+03 1.19677e+04 1.37814e+01 5.64637e+01 -8.93565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41204e+04 -1.51068e+04 -1.23351e+05 3.03769e+04 -9.29745e+04 Temperature Pressure (bar) Constr. rmsd 2.97514e+02 3.36231e+01 1.84634e-04 DD step 101239999 load imb.: force 24.3% Step Time Lambda 101240000 2024800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05471e+03 1.17461e+04 2.20746e+01 5.98861e+01 -8.91338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36260e+04 -1.49178e+04 -1.22795e+05 3.06550e+04 -9.21399e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -2.95204e+01 1.91550e-04 DD step 101244999 load imb.: force 23.5% Step Time Lambda 101245000 2024900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04913e+03 1.19409e+04 1.91387e+01 7.61232e+01 -8.90418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44740e+04 -1.51025e+04 -1.23533e+05 3.09644e+04 -9.25686e+04 Temperature Pressure (bar) Constr. rmsd 3.03269e+02 6.27645e+01 2.05087e-04 DD step 101249999 load imb.: force 23.5% Step Time Lambda 101250000 2025000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97099e+03 1.19207e+04 1.39631e+01 6.45166e+01 -8.96829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39552e+04 -1.50084e+04 -1.23676e+05 3.07809e+04 -9.28954e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 2.53694e+01 1.93705e-04 DD step 101254999 load imb.: force 20.2% Step Time Lambda 101255000 2025100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01767e+03 1.17813e+04 1.05756e+01 9.00301e+01 -8.86449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37854e+04 -1.49331e+04 -1.22464e+05 3.02743e+04 -9.21894e+04 Temperature Pressure (bar) Constr. rmsd 2.96510e+02 5.35789e+01 1.80748e-04 DD step 101259999 load imb.: force 20.6% Step Time Lambda 101260000 2025200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11624e+03 1.20075e+04 1.61844e+01 6.14482e+01 -8.93229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34876e+04 -1.50524e+04 -1.22661e+05 3.06070e+04 -9.20544e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 -4.12077e+01 1.89921e-04 DD step 101264999 load imb.: force 19.9% Step Time Lambda 101265000 2025300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97520e+03 1.19094e+04 2.51982e+01 7.61462e+01 -8.88972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36647e+04 -1.49476e+04 -1.22524e+05 3.06610e+04 -9.18625e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 3.60606e+01 1.95461e-04 DD step 101269999 load imb.: force 23.2% Step Time Lambda 101270000 2025400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11930e+03 1.19262e+04 1.59214e+01 5.73449e+01 -8.88833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41523e+04 -1.51108e+04 -1.23028e+05 3.05400e+04 -9.24877e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -8.74567e+00 1.94339e-04 DD step 101274999 load imb.: force 21.8% Step Time Lambda 101275000 2025500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16710e+03 1.21015e+04 1.84270e+01 6.98597e+01 -8.96152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38987e+04 -1.51762e+04 -1.23333e+05 3.06646e+04 -9.26685e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 2.00687e+01 2.02090e-04 DD step 101279999 load imb.: force 19.5% Step Time Lambda 101280000 2025600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13798e+03 1.17562e+04 3.12296e+01 6.19393e+01 -8.87831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39762e+04 -1.49346e+04 -1.22707e+05 3.09609e+04 -9.17456e+04 Temperature Pressure (bar) Constr. rmsd 3.03235e+02 7.50454e+01 2.03239e-04 DD step 101284999 load imb.: force 21.1% Step Time Lambda 101285000 2025700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01623e+03 1.17789e+04 1.23211e+01 5.76999e+01 -8.97784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37294e+04 -1.50803e+04 -1.23723e+05 3.03942e+04 -9.33287e+04 Temperature Pressure (bar) Constr. rmsd 2.97684e+02 -9.28557e+01 1.98143e-04 DD step 101289999 load imb.: force 19.8% Step Time Lambda 101290000 2025800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13239e+03 1.17484e+04 1.56936e+01 6.18560e+01 -8.97947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36519e+04 -1.48762e+04 -1.23364e+05 3.06848e+04 -9.26796e+04 Temperature Pressure (bar) Constr. rmsd 3.00531e+02 -7.48302e+00 1.87000e-04 DD step 101294999 load imb.: force 20.7% Step Time Lambda 101295000 2025900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01375e+03 1.18577e+04 2.00874e+01 5.26251e+01 -8.92282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36035e+04 -1.49363e+04 -1.22824e+05 3.03162e+04 -9.25078e+04 Temperature Pressure (bar) Constr. rmsd 2.96920e+02 -5.36160e+00 1.93853e-04 DD step 101299999 load imb.: force 24.5% Step Time Lambda 101300000 2026000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13209e+03 1.20205e+04 1.46067e+01 5.57194e+01 -8.92293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36190e+04 -1.51529e+04 -1.22778e+05 3.09287e+04 -9.18497e+04 Temperature Pressure (bar) Constr. rmsd 3.02919e+02 -1.50303e+02 1.88326e-04 DD step 101304999 load imb.: force 23.1% Step Time Lambda 101305000 2026100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12596e+03 1.19971e+04 2.02101e+01 6.48925e+01 -8.93047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46981e+04 -1.51073e+04 -1.23902e+05 3.02381e+04 -9.36639e+04 Temperature Pressure (bar) Constr. rmsd 2.96156e+02 -5.06133e+01 1.98503e-04 DD step 101309999 load imb.: force 24.2% Step Time Lambda 101310000 2026200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95620e+03 1.19769e+04 1.31135e+01 5.86251e+01 -8.94662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42535e+04 -1.50429e+04 -1.23758e+05 3.05766e+04 -9.31811e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 -4.20925e+01 1.98194e-04 DD step 101314999 load imb.: force 27.0% Step Time Lambda 101315000 2026300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94986e+03 1.19264e+04 2.23227e+01 7.77991e+01 -8.91615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42679e+04 -1.49403e+04 -1.23393e+05 3.07832e+04 -9.26102e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 -4.20322e+01 1.96846e-04 DD step 101319999 load imb.: force 21.1% Step Time Lambda 101320000 2026400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95384e+03 1.18580e+04 1.80698e+01 4.35168e+01 -8.93762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36379e+04 -1.48839e+04 -1.23025e+05 3.07311e+04 -9.22936e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -1.68431e+01 2.00689e-04 DD step 101324999 load imb.: force 26.0% Step Time Lambda 101325000 2026500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11602e+03 1.19273e+04 1.98785e+01 7.11040e+01 -8.93038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36082e+04 -1.50552e+04 -1.22833e+05 3.03537e+04 -9.24792e+04 Temperature Pressure (bar) Constr. rmsd 2.97287e+02 -1.39779e+01 2.02455e-04 DD step 101329999 load imb.: force 20.9% Step Time Lambda 101330000 2026600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98963e+03 1.18647e+04 2.08324e+01 4.73608e+01 -8.91396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39973e+04 -1.49690e+04 -1.23183e+05 3.06085e+04 -9.25749e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 -6.30750e+01 1.97760e-04 DD step 101334999 load imb.: force 23.2% Step Time Lambda 101335000 2026700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95715e+03 1.20121e+04 1.50129e+01 4.78832e+01 -8.94893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.50060e+04 -1.23571e+05 3.09303e+04 -9.26412e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 8.33058e+01 1.98995e-04 DD step 101339999 load imb.: force 24.8% Step Time Lambda 101340000 2026800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10225e+03 1.18274e+04 1.47695e+01 5.80513e+01 -8.93453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35931e+04 -1.49407e+04 -1.22877e+05 3.07474e+04 -9.21292e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 9.94635e+01 2.04515e-04 DD step 101344999 load imb.: force 21.3% Step Time Lambda 101345000 2026900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07133e+03 1.18924e+04 1.18745e+01 5.04927e+01 -8.95475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40108e+04 -1.51539e+04 -1.23686e+05 3.06477e+04 -9.30384e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 -6.11836e+01 2.03581e-04 DD step 101349999 load imb.: force 20.7% Step Time Lambda 101350000 2027000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00350e+03 1.19561e+04 6.62878e+00 4.39920e+01 -8.89163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36571e+04 -1.49450e+04 -1.22508e+05 3.07930e+04 -9.17151e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 -1.04576e+00 2.14088e-04 DD step 101354999 load imb.: force 19.4% Step Time Lambda 101355000 2027100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05142e+03 1.19081e+04 2.69745e+01 4.23015e+01 -8.98206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40339e+04 -1.49818e+04 -1.23807e+05 3.09894e+04 -9.28181e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 9.03050e+00 1.99535e-04 DD step 101359999 load imb.: force 22.1% Step Time Lambda 101360000 2027200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99121e+03 1.19019e+04 2.17134e+01 6.24062e+01 -8.94152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37888e+04 -1.49027e+04 -1.23130e+05 3.05642e+04 -9.25654e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 -2.59971e+01 1.95483e-04 DD step 101364999 load imb.: force 21.0% Step Time Lambda 101365000 2027300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98972e+03 1.20248e+04 1.44555e+01 5.36169e+01 -8.92448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45071e+04 -1.50379e+04 -1.23707e+05 3.01160e+04 -9.35912e+04 Temperature Pressure (bar) Constr. rmsd 2.94960e+02 8.10503e+00 2.00257e-04 DD step 101369999 load imb.: force 24.2% Step Time Lambda 101370000 2027400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92085e+03 1.19474e+04 2.02012e+01 4.30843e+01 -8.96615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36455e+04 -1.49570e+04 -1.23333e+05 3.04398e+04 -9.28927e+04 Temperature Pressure (bar) Constr. rmsd 2.98131e+02 -9.23243e+01 1.91797e-04 DD step 101374999 load imb.: force 21.9% Step Time Lambda 101375000 2027500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95218e+03 1.21642e+04 1.19792e+01 4.48287e+01 -8.95113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43275e+04 -1.52071e+04 -1.23873e+05 3.05877e+04 -9.32850e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 -3.45209e+01 2.00603e-04 DD step 101379999 load imb.: force 23.5% Step Time Lambda 101380000 2027600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98977e+03 1.19537e+04 1.63912e+01 5.52217e+01 -8.93916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36971e+04 -1.49594e+04 -1.23033e+05 3.05760e+04 -9.24570e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 2.08594e+01 2.06757e-04 DD step 101384999 load imb.: force 20.3% Step Time Lambda 101385000 2027700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91351e+03 1.17228e+04 1.37991e+01 7.62263e+01 -8.91131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30917e+04 -1.48763e+04 -1.22355e+05 3.04233e+04 -9.19314e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 -1.68837e+01 1.91725e-04 DD step 101389999 load imb.: force 20.5% Step Time Lambda 101390000 2027800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11994e+03 1.18407e+04 2.90370e+01 4.32806e+01 -8.93537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39016e+04 -1.50864e+04 -1.23309e+05 3.06007e+04 -9.27080e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 8.30141e+00 2.00488e-04 DD step 101394999 load imb.: force 22.6% Step Time Lambda 101395000 2027900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98861e+03 1.19396e+04 9.58066e+00 5.67838e+01 -8.96636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42633e+04 -1.49564e+04 -1.23889e+05 3.03653e+04 -9.35234e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 7.93376e+01 2.05221e-04 DD step 101399999 load imb.: force 22.4% Step Time Lambda 101400000 2028000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05429e+03 1.20348e+04 1.85695e+01 4.48973e+01 -8.91774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42540e+04 -1.51636e+04 -1.23442e+05 3.06985e+04 -9.27439e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -1.18661e+02 1.96210e-04 DD step 101404999 load imb.: force 23.1% Step Time Lambda 101405000 2028100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92872e+03 1.22307e+04 1.40280e+01 7.76847e+01 -8.92015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45267e+04 -1.51021e+04 -1.23579e+05 3.04237e+04 -9.31554e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 1.90964e+01 2.01849e-04 DD step 101409999 load imb.: force 21.5% Step Time Lambda 101410000 2028200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16651e+03 1.17944e+04 2.49064e+01 4.44141e+01 -8.95043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33919e+04 -1.50354e+04 -1.22901e+05 3.02204e+04 -9.26810e+04 Temperature Pressure (bar) Constr. rmsd 2.95982e+02 -6.26723e+01 1.87379e-04 DD step 101414999 load imb.: force 20.4% Step Time Lambda 101415000 2028300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00168e+03 1.19283e+04 2.22445e+01 4.93322e+01 -8.89089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40605e+04 -1.50458e+04 -1.23014e+05 3.02498e+04 -9.27637e+04 Temperature Pressure (bar) Constr. rmsd 2.96270e+02 9.64275e+01 1.84996e-04 DD step 101419999 load imb.: force 20.6% Step Time Lambda 101420000 2028400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18020e+03 1.19426e+04 1.46217e+01 5.16721e+01 -8.92789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45642e+04 -1.51235e+04 -1.23778e+05 3.05512e+04 -9.32263e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 6.28558e+01 2.02008e-04 DD step 101424999 load imb.: force 24.2% Step Time Lambda 101425000 2028500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21165e+03 1.16909e+04 2.54395e+01 6.87110e+01 -8.93941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34241e+04 -1.49505e+04 -1.22772e+05 3.05764e+04 -9.21956e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 2.19388e+01 1.99152e-04 DD step 101429999 load imb.: force 23.5% Step Time Lambda 101430000 2028600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12725e+03 1.19459e+04 1.99284e+01 4.38256e+01 -8.91279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39469e+04 -1.51685e+04 -1.23106e+05 3.07907e+04 -9.23158e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 6.66495e+01 1.99021e-04 DD step 101434999 load imb.: force 22.1% Step Time Lambda 101435000 2028700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09545e+03 1.21628e+04 3.38826e+01 4.10635e+01 -8.88928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45466e+04 -1.51909e+04 -1.23297e+05 3.08129e+04 -9.24841e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 9.02926e+01 1.94650e-04 DD step 101439999 load imb.: force 22.0% Step Time Lambda 101440000 2028800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17713e+03 1.21777e+04 8.43073e+00 5.81528e+01 -8.90825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41069e+04 -1.52070e+04 -1.22975e+05 3.05152e+04 -9.24598e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 6.23355e+01 1.94983e-04 DD step 101444999 load imb.: force 22.5% Step Time Lambda 101445000 2028900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97208e+03 1.19023e+04 1.39277e+01 5.48150e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39544e+04 -1.50329e+04 -1.23245e+05 3.06526e+04 -9.25926e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 3.71811e+01 2.12243e-04 DD step 101449999 load imb.: force 21.3% Step Time Lambda 101450000 2029000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05068e+03 1.19221e+04 2.25889e+01 5.04684e+01 -8.91895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42568e+04 -1.51846e+04 -1.23585e+05 3.11295e+04 -9.24557e+04 Temperature Pressure (bar) Constr. rmsd 3.04885e+02 7.17577e+01 2.02676e-04 DD step 101454999 load imb.: force 19.5% Step Time Lambda 101455000 2029100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16242e+03 1.18917e+04 2.07196e+01 4.25574e+01 -8.96884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37295e+04 -1.49314e+04 -1.23232e+05 3.05548e+04 -9.26771e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -1.39307e+01 1.97429e-04 DD step 101459999 load imb.: force 22.9% Step Time Lambda 101460000 2029200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05178e+03 1.17655e+04 2.49914e+01 5.55756e+01 -8.93212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36711e+04 -1.49937e+04 -1.23088e+05 3.03150e+04 -9.27731e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 -8.25273e+01 1.98813e-04 Writing checkpoint, step 101460715 at Fri Apr 3 23:10:48 2015 DD step 101464999 load imb.: force 20.7% Step Time Lambda 101465000 2029300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12266e+03 1.20757e+04 1.87649e+01 5.03545e+01 -8.96844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41889e+04 -1.50033e+04 -1.23609e+05 3.11537e+04 -9.24554e+04 Temperature Pressure (bar) Constr. rmsd 3.05122e+02 -2.67538e+01 1.95063e-04 DD step 101469999 load imb.: force 21.1% Step Time Lambda 101470000 2029400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97814e+03 1.20363e+04 2.72584e+01 6.52292e+01 -8.90958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39401e+04 -1.50802e+04 -1.23009e+05 3.06464e+04 -9.23628e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 1.26658e+02 1.94642e-04 DD step 101474999 load imb.: force 23.4% Step Time Lambda 101475000 2029500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97585e+03 1.19731e+04 1.97951e+01 7.28843e+01 -8.94684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40731e+04 -1.50831e+04 -1.23583e+05 3.06466e+04 -9.29364e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 1.00246e+02 2.07060e-04 DD step 101479999 load imb.: force 21.5% Step Time Lambda 101480000 2029600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19228e+03 1.19054e+04 1.93302e+01 8.54788e+01 -8.93572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38357e+04 -1.52068e+04 -1.23197e+05 3.07358e+04 -9.24614e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -3.72963e+01 2.09912e-04 DD step 101484999 load imb.: force 22.2% Step Time Lambda 101485000 2029700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93226e+03 1.17824e+04 1.60993e+01 6.75149e+01 -8.86342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36682e+04 -1.50477e+04 -1.22552e+05 3.06927e+04 -9.18591e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -4.39261e+01 1.90699e-04 DD step 101489999 load imb.: force 24.4% Step Time Lambda 101490000 2029800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25032e+03 1.18293e+04 1.44596e+01 7.69363e+01 -8.92130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39067e+04 -1.51911e+04 -1.23140e+05 3.10202e+04 -9.21197e+04 Temperature Pressure (bar) Constr. rmsd 3.03815e+02 4.02058e+01 2.03800e-04 DD step 101494999 load imb.: force 21.5% Step Time Lambda 101495000 2029900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07897e+03 1.19648e+04 2.61571e+01 6.09797e+01 -8.88052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38829e+04 -1.50304e+04 -1.22588e+05 3.04711e+04 -9.21166e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 1.10966e+01 1.97773e-04 DD step 101499999 load imb.: force 21.1% Step Time Lambda 101500000 2030000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08842e+03 1.18920e+04 1.59711e+01 5.88781e+01 -8.91831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41558e+04 -1.50391e+04 -1.23323e+05 3.08390e+04 -9.24838e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 1.12193e+01 2.01785e-04 DD step 101504999 load imb.: force 22.7% Step Time Lambda 101505000 2030100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05262e+03 1.19362e+04 1.57462e+01 6.66570e+01 -8.90792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36758e+04 -1.50070e+04 -1.22691e+05 3.08657e+04 -9.18251e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 -7.34932e+01 2.11039e-04 DD step 101509999 load imb.: force 26.2% Step Time Lambda 101510000 2030200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08672e+03 1.19132e+04 1.13768e+01 6.18832e+01 -8.93225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41272e+04 -1.48731e+04 -1.23250e+05 3.07557e+04 -9.24940e+04 Temperature Pressure (bar) Constr. rmsd 3.01225e+02 3.39276e+00 1.81683e-04 DD step 101514999 load imb.: force 22.6% Step Time Lambda 101515000 2030300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88185e+03 1.21161e+04 1.47045e+01 5.53894e+01 -8.89394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44672e+04 -1.50281e+04 -1.23367e+05 3.06995e+04 -9.26672e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -4.79137e+01 1.98775e-04 DD step 101519999 load imb.: force 23.0% Step Time Lambda 101520000 2030400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07940e+03 1.17005e+04 1.92881e+01 5.16265e+01 -8.87752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39351e+04 -1.50086e+04 -1.22868e+05 3.06996e+04 -9.21684e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 -9.84668e+01 1.99573e-04 DD step 101524999 load imb.: force 21.7% Step Time Lambda 101525000 2030500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16479e+03 1.18242e+04 1.11188e+01 6.68709e+01 -8.96198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38687e+04 -1.49941e+04 -1.23416e+05 3.07676e+04 -9.26480e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 -8.71686e+00 2.01796e-04 DD step 101529999 load imb.: force 23.6% Step Time Lambda 101530000 2030600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96037e+03 1.17956e+04 2.00383e+01 8.33459e+01 -8.94028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40124e+04 -1.49428e+04 -1.23499e+05 3.02779e+04 -9.32207e+04 Temperature Pressure (bar) Constr. rmsd 2.96545e+02 -8.37520e+00 1.84540e-04 DD step 101534999 load imb.: force 22.9% Step Time Lambda 101535000 2030700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91358e+03 1.18422e+04 2.46545e+01 4.87331e+01 -8.95346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38966e+04 -1.48716e+04 -1.23474e+05 3.05719e+04 -9.29017e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -4.70173e+01 2.06678e-04 DD step 101539999 load imb.: force 22.0% Step Time Lambda 101540000 2030800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13932e+03 1.20903e+04 1.75919e+01 5.86865e+01 -8.95518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.51382e+04 -1.23588e+05 3.01182e+04 -9.34698e+04 Temperature Pressure (bar) Constr. rmsd 2.94981e+02 -3.68712e+01 1.88214e-04 DD step 101544999 load imb.: force 23.2% Step Time Lambda 101545000 2030900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07571e+03 1.19749e+04 2.47475e+01 7.24751e+01 -8.94032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40088e+04 -1.50743e+04 -1.23339e+05 3.08333e+04 -9.25052e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 1.31154e+01 1.94934e-04 DD step 101549999 load imb.: force 22.5% Step Time Lambda 101550000 2031000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92940e+03 1.19164e+04 1.59168e+01 6.33237e+01 -8.86714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47219e+04 -1.51232e+04 -1.23592e+05 3.06467e+04 -9.29449e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 -1.70538e+01 1.96597e-04 DD step 101554999 load imb.: force 21.8% Step Time Lambda 101555000 2031100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97640e+03 1.19745e+04 1.46676e+01 6.97476e+01 -8.93959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40133e+04 -1.49391e+04 -1.23313e+05 3.02858e+04 -9.30273e+04 Temperature Pressure (bar) Constr. rmsd 2.96622e+02 -9.13965e+01 1.94312e-04 DD step 101559999 load imb.: force 26.2% Step Time Lambda 101560000 2031200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08212e+03 1.20094e+04 1.11301e+01 6.71453e+01 -8.85663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48282e+04 -1.53660e+04 -1.23591e+05 3.10011e+04 -9.25896e+04 Temperature Pressure (bar) Constr. rmsd 3.03628e+02 1.17286e+02 2.00698e-04 DD step 101564999 load imb.: force 20.8% Step Time Lambda 101565000 2031300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12272e+03 1.20384e+04 1.87321e+01 4.36042e+01 -8.91046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40035e+04 -1.49868e+04 -1.22871e+05 3.03850e+04 -9.24865e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 1.16738e+01 1.94578e-04 DD step 101569999 load imb.: force 20.4% Step Time Lambda 101570000 2031400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08714e+03 1.19997e+04 1.34487e+01 5.72069e+01 -8.93367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41452e+04 -1.50478e+04 -1.23372e+05 3.04656e+04 -9.29065e+04 Temperature Pressure (bar) Constr. rmsd 2.98383e+02 -1.13468e+01 1.83244e-04 DD step 101574999 load imb.: force 21.5% Step Time Lambda 101575000 2031500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99593e+03 1.20147e+04 1.42797e+01 7.69731e+01 -8.94918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41275e+04 -1.52032e+04 -1.23721e+05 3.11651e+04 -9.25555e+04 Temperature Pressure (bar) Constr. rmsd 3.05235e+02 -1.89295e+01 2.10785e-04 DD step 101579999 load imb.: force 22.0% Step Time Lambda 101580000 2031600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06003e+03 1.19434e+04 1.57804e+01 5.15412e+01 -8.94422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48277e+04 -1.51265e+04 -1.24326e+05 3.09801e+04 -9.33455e+04 Temperature Pressure (bar) Constr. rmsd 3.03422e+02 4.02814e+01 2.05000e-04 DD step 101584999 load imb.: force 20.7% Step Time Lambda 101585000 2031700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05563e+03 1.19655e+04 6.29879e+00 5.61309e+01 -8.90897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38654e+04 -1.50055e+04 -1.22877e+05 3.03972e+04 -9.24799e+04 Temperature Pressure (bar) Constr. rmsd 2.97713e+02 1.22310e+01 1.94860e-04 DD step 101589999 load imb.: force 21.1% Step Time Lambda 101590000 2031800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07694e+03 1.16942e+04 1.95001e+01 7.55267e+01 -8.95213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31569e+04 -1.49382e+04 -1.22750e+05 3.04424e+04 -9.23079e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 -6.25353e+01 2.03147e-04 DD step 101594999 load imb.: force 19.3% Step Time Lambda 101595000 2031900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31461e+03 1.19697e+04 3.13569e+01 7.69452e+01 -8.91197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.50354e+04 -1.22731e+05 3.07501e+04 -9.19806e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 4.04768e+01 1.83839e-04 DD step 101599999 load imb.: force 20.2% Step Time Lambda 101600000 2032000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90204e+03 1.21349e+04 1.43320e+01 7.01839e+01 -8.92795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45486e+04 -1.51289e+04 -1.23836e+05 3.02860e+04 -9.35495e+04 Temperature Pressure (bar) Constr. rmsd 2.96624e+02 -8.52882e+01 2.03771e-04 DD step 101604999 load imb.: force 24.9% Step Time Lambda 101605000 2032100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99345e+03 1.18878e+04 2.13115e+01 6.11268e+01 -8.93935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40825e+04 -1.51227e+04 -1.23635e+05 3.05022e+04 -9.31328e+04 Temperature Pressure (bar) Constr. rmsd 2.98742e+02 4.47281e+01 1.96347e-04 DD step 101609999 load imb.: force 22.7% Step Time Lambda 101610000 2032200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15007e+03 1.18248e+04 1.85710e+01 6.10851e+01 -8.93731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35753e+04 -1.50389e+04 -1.22933e+05 3.07421e+04 -9.21906e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 1.05607e+01 1.98355e-04 DD step 101614999 load imb.: force 21.3% Step Time Lambda 101615000 2032300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98472e+03 1.18960e+04 1.86091e+01 6.60246e+01 -8.97543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41364e+04 -1.50053e+04 -1.23931e+05 3.04170e+04 -9.35137e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 1.22266e+02 1.88702e-04 DD step 101619999 load imb.: force 24.1% Step Time Lambda 101620000 2032400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17650e+03 1.18271e+04 2.69438e+01 4.42042e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43435e+04 -1.51166e+04 -1.23473e+05 3.06444e+04 -9.28290e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 1.57355e+01 1.90566e-04 DD step 101624999 load imb.: force 19.7% Step Time Lambda 101625000 2032500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94682e+03 1.21507e+04 1.62813e+01 7.41140e+01 -8.92602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41875e+04 -1.51740e+04 -1.23434e+05 3.10330e+04 -9.24008e+04 Temperature Pressure (bar) Constr. rmsd 3.03940e+02 -3.43322e+01 2.01193e-04 DD step 101629999 load imb.: force 21.9% Step Time Lambda 101630000 2032600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07716e+03 1.17521e+04 2.77064e+01 6.90578e+01 -8.90174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40035e+04 -1.50501e+04 -1.23145e+05 3.04653e+04 -9.26797e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 3.99975e+01 1.82043e-04 DD step 101634999 load imb.: force 21.3% Step Time Lambda 101635000 2032700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99308e+03 1.19267e+04 2.22070e+01 3.62085e+01 -8.90052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43264e+04 -1.50125e+04 -1.23366e+05 3.05907e+04 -9.27751e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 3.96225e+01 1.90016e-04 DD step 101639999 load imb.: force 22.0% Step Time Lambda 101640000 2032800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11610e+03 1.20286e+04 2.27692e+01 4.07921e+01 -8.85473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44339e+04 -1.50818e+04 -1.22855e+05 3.03133e+04 -9.25415e+04 Temperature Pressure (bar) Constr. rmsd 2.96892e+02 3.32865e+01 2.01912e-04 DD step 101644999 load imb.: force 22.9% Step Time Lambda 101645000 2032900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96314e+03 1.18770e+04 9.39453e+00 5.56111e+01 -8.94112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43691e+04 -1.51145e+04 -1.23990e+05 3.06257e+04 -9.33640e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 -2.29421e+01 1.97825e-04 DD step 101649999 load imb.: force 21.4% Step Time Lambda 101650000 2033000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94159e+03 1.21838e+04 3.32201e+01 5.79090e+01 -8.90606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44051e+04 -1.50500e+04 -1.23299e+05 3.04089e+04 -9.28903e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 -3.16827e+01 1.93442e-04 DD step 101654999 load imb.: force 21.8% Step Time Lambda 101655000 2033100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80549e+03 1.19766e+04 1.28958e+01 4.93551e+01 -8.92119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41267e+04 -1.50211e+04 -1.23515e+05 3.03611e+04 -9.31543e+04 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 -3.17890e+01 1.89255e-04 DD step 101659999 load imb.: force 24.3% Step Time Lambda 101660000 2033200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15085e+03 1.17727e+04 3.89981e+01 7.05040e+01 -8.94143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41270e+04 -1.49125e+04 -1.23421e+05 3.10131e+04 -9.24077e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 4.64874e+01 2.00026e-04 DD step 101664999 load imb.: force 23.0% Step Time Lambda 101665000 2033300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89325e+03 1.20149e+04 1.94888e+01 6.05838e+01 -8.89440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42316e+04 -1.50078e+04 -1.23195e+05 3.12064e+04 -9.19887e+04 Temperature Pressure (bar) Constr. rmsd 3.05638e+02 4.76400e+01 1.81758e-04 DD step 101669999 load imb.: force 21.6% Step Time Lambda 101670000 2033400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02629e+03 1.16137e+04 3.22171e+01 5.32141e+01 -8.90839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37397e+04 -1.49642e+04 -1.23062e+05 3.05212e+04 -9.25412e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 -1.03466e+02 2.03389e-04 DD step 101674999 load imb.: force 22.3% Step Time Lambda 101675000 2033500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99639e+03 1.18558e+04 1.26110e+01 7.61877e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36433e+04 -1.49096e+04 -1.22970e+05 3.04576e+04 -9.25120e+04 Temperature Pressure (bar) Constr. rmsd 2.98305e+02 -3.42989e+01 2.03287e-04 DD step 101679999 load imb.: force 21.3% Step Time Lambda 101680000 2033600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06365e+03 1.19430e+04 1.86508e+01 4.19764e+01 -8.88259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38778e+04 -1.51096e+04 -1.22746e+05 3.08637e+04 -9.18824e+04 Temperature Pressure (bar) Constr. rmsd 3.02282e+02 1.06642e+02 1.97473e-04 DD step 101684999 load imb.: force 23.5% Step Time Lambda 101685000 2033700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99286e+03 1.18881e+04 1.17791e+01 6.95593e+01 -8.92755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40164e+04 -1.50548e+04 -1.23384e+05 3.08486e+04 -9.25359e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 1.38072e+01 1.89106e-04 DD step 101689999 load imb.: force 22.3% Step Time Lambda 101690000 2033800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03473e+03 1.16652e+04 2.15720e+01 6.59369e+01 -8.83420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42870e+04 -1.49365e+04 -1.22778e+05 3.09695e+04 -9.18086e+04 Temperature Pressure (bar) Constr. rmsd 3.03319e+02 1.69152e+01 1.88305e-04 DD step 101694999 load imb.: force 18.4% Step Time Lambda 101695000 2033900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12837e+03 1.17632e+04 1.78230e+01 6.02959e+01 -8.92152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35675e+04 -1.50939e+04 -1.22907e+05 3.08328e+04 -9.20742e+04 Temperature Pressure (bar) Constr. rmsd 3.01980e+02 -8.50436e+01 2.04505e-04 DD step 101699999 load imb.: force 21.5% Step Time Lambda 101700000 2034000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08031e+03 1.18959e+04 1.17471e+01 5.87390e+01 -8.88389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35556e+04 -1.51364e+04 -1.22484e+05 3.05264e+04 -9.19578e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 1.34843e+02 1.95124e-04 DD step 101704999 load imb.: force 25.4% Step Time Lambda 101705000 2034100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94401e+03 1.22611e+04 2.57818e+01 4.30386e+01 -8.92386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45017e+04 -1.50646e+04 -1.23531e+05 3.07270e+04 -9.28039e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 -1.41483e+02 1.91252e-04 DD step 101709999 load imb.: force 22.8% Step Time Lambda 101710000 2034200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06926e+03 1.18433e+04 2.40499e+01 5.05804e+01 -8.91074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41803e+04 -1.49859e+04 -1.23286e+05 3.04454e+04 -9.28410e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 1.86674e+01 1.93660e-04 DD step 101714999 load imb.: force 20.0% Step Time Lambda 101715000 2034300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95815e+03 1.18402e+04 1.81034e+01 4.55097e+01 -8.88031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33826e+04 -1.49760e+04 -1.22300e+05 3.04573e+04 -9.18425e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 -1.34966e+02 2.01346e-04 DD step 101719999 load imb.: force 19.6% Step Time Lambda 101720000 2034400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08601e+03 1.18214e+04 1.60603e+01 6.57842e+01 -8.93497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39734e+04 -1.49257e+04 -1.23259e+05 3.09070e+04 -9.23525e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 4.98746e+01 2.00825e-04 DD step 101724999 load imb.: force 21.2% Step Time Lambda 101725000 2034500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10315e+03 1.19619e+04 2.13760e+01 7.02889e+01 -8.91900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46588e+04 -1.50812e+04 -1.23773e+05 3.07574e+04 -9.30160e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 8.99526e+01 2.06761e-04 DD step 101729999 load imb.: force 21.6% Step Time Lambda 101730000 2034600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03347e+03 1.19981e+04 2.27444e+01 5.76793e+01 -8.92939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37108e+04 -1.49545e+04 -1.22847e+05 3.07644e+04 -9.20828e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 5.26251e+01 2.08399e-04 DD step 101734999 load imb.: force 22.2% Step Time Lambda 101735000 2034700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05760e+03 1.17024e+04 2.49994e+01 4.56025e+01 -8.89641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37861e+04 -1.49991e+04 -1.22919e+05 3.06143e+04 -9.23044e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 -3.89395e+01 2.03239e-04 DD step 101739999 load imb.: force 23.7% Step Time Lambda 101740000 2034800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23911e+03 1.21617e+04 1.60998e+01 4.70107e+01 -8.97254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44554e+04 -1.51783e+04 -1.23895e+05 3.07569e+04 -9.31383e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 1.97352e+01 1.99354e-04 DD step 101744999 load imb.: force 24.7% Step Time Lambda 101745000 2034900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99559e+03 1.17207e+04 6.94071e+00 5.67708e+01 -8.92682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36244e+04 -1.47921e+04 -1.22905e+05 3.01198e+04 -9.27849e+04 Temperature Pressure (bar) Constr. rmsd 2.94997e+02 8.52886e+01 1.96285e-04 DD step 101749999 load imb.: force 22.4% Step Time Lambda 101750000 2035000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87941e+03 1.16584e+04 1.67374e+01 3.77565e+01 -8.94108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33793e+04 -1.48376e+04 -1.23035e+05 3.08695e+04 -9.21659e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 -3.89230e+01 1.93879e-04 DD step 101754999 load imb.: force 22.1% Step Time Lambda 101755000 2035100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02545e+03 1.18288e+04 1.33476e+01 4.82698e+01 -8.88891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38794e+04 -1.50551e+04 -1.22908e+05 3.08613e+04 -9.20464e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 -2.36893e+01 1.91860e-04 DD step 101759999 load imb.: force 20.2% Step Time Lambda 101760000 2035200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12229e+03 1.16996e+04 1.20475e+01 5.83660e+01 -8.89802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38597e+04 -1.49928e+04 -1.22940e+05 3.09458e+04 -9.19945e+04 Temperature Pressure (bar) Constr. rmsd 3.03086e+02 9.02177e+00 1.89005e-04 DD step 101764999 load imb.: force 21.2% Step Time Lambda 101765000 2035300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06894e+03 1.21817e+04 1.09920e+01 5.04708e+01 -8.89104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47121e+04 -1.51645e+04 -1.23475e+05 3.04852e+04 -9.29897e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 1.35972e+01 1.92391e-04 DD step 101769999 load imb.: force 20.5% Step Time Lambda 101770000 2035400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04059e+03 1.18467e+04 1.55194e+01 4.98753e+01 -8.91388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43863e+04 -1.50526e+04 -1.23625e+05 3.05466e+04 -9.30785e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 5.97007e+01 2.00665e-04 DD step 101774999 load imb.: force 21.4% Step Time Lambda 101775000 2035500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79277e+03 1.21023e+04 1.24754e+01 5.02779e+01 -8.91946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.49986e+04 -1.23522e+05 3.04883e+04 -9.30336e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 -6.75832e+01 1.95056e-04 DD step 101779999 load imb.: force 23.6% Step Time Lambda 101780000 2035600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13924e+03 1.18841e+04 1.11957e+01 5.42326e+01 -8.94408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38301e+04 -1.52291e+04 -1.23411e+05 3.06860e+04 -9.27252e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 -1.66295e+01 2.03294e-04 DD step 101784999 load imb.: force 21.3% Step Time Lambda 101785000 2035700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86357e+03 1.18676e+04 2.47763e+01 6.81484e+01 -8.89900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40738e+04 -1.49950e+04 -1.23235e+05 3.07191e+04 -9.25157e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 6.27008e+01 1.89098e-04 DD step 101789999 load imb.: force 21.8% Step Time Lambda 101790000 2035800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15778e+03 1.18108e+04 1.35313e+01 5.48091e+01 -8.91507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38840e+04 -1.50751e+04 -1.23073e+05 3.04345e+04 -9.26383e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 -1.24915e+02 1.97731e-04 DD step 101794999 load imb.: force 19.9% Step Time Lambda 101795000 2035900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06035e+03 1.21219e+04 2.29468e+01 4.93490e+01 -8.90006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40069e+04 -1.49941e+04 -1.22747e+05 3.06321e+04 -9.21150e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 -8.97473e+01 2.06457e-04 DD step 101799999 load imb.: force 21.7% Step Time Lambda 101800000 2036000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14693e+03 1.19782e+04 1.78683e+01 7.05635e+01 -8.90363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32285e+04 -1.50064e+04 -1.22058e+05 3.05259e+04 -9.15317e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 -6.35315e+01 2.03595e-04 DD step 101804999 load imb.: force 22.8% Step Time Lambda 101805000 2036100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05181e+03 1.19452e+04 2.05845e+01 5.31049e+01 -8.99066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34906e+04 -1.50169e+04 -1.23343e+05 3.05144e+04 -9.28289e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 -4.54612e+01 1.94488e-04 DD step 101809999 load imb.: force 27.2% Step Time Lambda 101810000 2036200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92518e+03 1.16588e+04 1.07748e+01 7.02181e+01 -8.93576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34218e+04 -1.47589e+04 -1.22873e+05 3.08460e+04 -9.20273e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 1.15954e+00 1.96777e-04 DD step 101814999 load imb.: force 23.0% Step Time Lambda 101815000 2036300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00498e+03 1.21864e+04 1.64782e+01 5.83797e+01 -8.94264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36224e+04 -1.51354e+04 -1.22918e+05 3.05856e+04 -9.23323e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -6.39086e+01 1.94272e-04 DD step 101819999 load imb.: force 21.7% Step Time Lambda 101820000 2036400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12181e+03 1.21493e+04 1.21566e+01 5.37709e+01 -8.92782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45300e+04 -1.51813e+04 -1.23653e+05 3.04950e+04 -9.31575e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 5.41411e+01 2.00641e-04 DD step 101824999 load imb.: force 23.7% Step Time Lambda 101825000 2036500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00603e+03 1.18016e+04 1.46303e+01 7.17934e+01 -8.93755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37182e+04 -1.49207e+04 -1.23120e+05 3.06075e+04 -9.25130e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 9.70429e+01 1.95021e-04 DD step 101829999 load imb.: force 19.9% Step Time Lambda 101830000 2036600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16781e+03 1.18496e+04 1.10167e+01 5.68894e+01 -8.97666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35515e+04 -1.50717e+04 -1.23304e+05 3.06954e+04 -9.26090e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 7.27795e+01 2.04769e-04 DD step 101834999 load imb.: force 23.0% Step Time Lambda 101835000 2036700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10193e+03 1.19115e+04 1.33663e+01 4.44709e+01 -8.91390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39411e+04 -1.49611e+04 -1.22970e+05 3.04979e+04 -9.24720e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 7.45719e+00 1.99209e-04 DD step 101839999 load imb.: force 20.2% Step Time Lambda 101840000 2036800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02742e+03 1.17925e+04 1.33502e+01 6.52404e+01 -8.86970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37511e+04 -1.49906e+04 -1.22540e+05 3.08756e+04 -9.16647e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 -7.14353e+01 1.97855e-04 DD step 101844999 load imb.: force 20.9% Step Time Lambda 101845000 2036900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06828e+03 1.15395e+04 2.37571e+01 5.42596e+01 -8.98606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36864e+04 -1.49678e+04 -1.23829e+05 3.06044e+04 -9.32246e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 6.69752e+01 1.95243e-04 DD step 101849999 load imb.: force 21.6% Step Time Lambda 101850000 2037000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03995e+03 1.19043e+04 1.14003e+01 6.43874e+01 -8.85898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.50093e+04 -1.22645e+05 3.07813e+04 -9.18635e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 4.40457e+01 1.96094e-04 DD step 101854999 load imb.: force 19.7% Step Time Lambda 101855000 2037100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13198e+03 1.19758e+04 1.55861e+01 3.84529e+01 -8.92769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42918e+04 -1.51042e+04 -1.23511e+05 3.10904e+04 -9.24206e+04 Temperature Pressure (bar) Constr. rmsd 3.04503e+02 5.70390e+01 2.06617e-04 DD step 101859999 load imb.: force 20.4% Step Time Lambda 101860000 2037200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99986e+03 1.15430e+04 9.48667e+00 5.04155e+01 -8.92831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36018e+04 -1.47983e+04 -1.23080e+05 3.01952e+04 -9.28852e+04 Temperature Pressure (bar) Constr. rmsd 2.95735e+02 1.41000e+02 1.90282e-04 DD step 101864999 load imb.: force 23.5% Step Time Lambda 101865000 2037300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99457e+03 1.19779e+04 9.14852e+00 6.47621e+01 -8.90350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45115e+04 -1.51648e+04 -1.23665e+05 3.06153e+04 -9.30496e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 8.00163e+01 2.09897e-04 DD step 101869999 load imb.: force 22.4% Step Time Lambda 101870000 2037400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26262e+03 1.18041e+04 2.05323e+01 6.17964e+01 -8.93853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39265e+04 -1.50894e+04 -1.23252e+05 3.06842e+04 -9.25679e+04 Temperature Pressure (bar) Constr. rmsd 3.00525e+02 1.47970e+01 1.99293e-04 DD step 101874999 load imb.: force 24.1% Step Time Lambda 101875000 2037500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13826e+03 1.18888e+04 7.97545e+00 5.36812e+01 -8.92376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35992e+04 -1.50398e+04 -1.22788e+05 3.02634e+04 -9.25245e+04 Temperature Pressure (bar) Constr. rmsd 2.96403e+02 1.01703e+02 1.92729e-04 DD step 101879999 load imb.: force 20.3% Step Time Lambda 101880000 2037600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00806e+03 1.16777e+04 6.53319e+00 4.59129e+01 -8.93442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37162e+04 -1.48349e+04 -1.23157e+05 3.07688e+04 -9.23882e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 1.03117e+01 1.96937e-04 DD step 101884999 load imb.: force 22.6% Step Time Lambda 101885000 2037700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24055e+03 1.18086e+04 1.60524e+01 7.16855e+01 -8.99878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39713e+04 -1.50713e+04 -1.23894e+05 3.02721e+04 -9.36214e+04 Temperature Pressure (bar) Constr. rmsd 2.96488e+02 -9.52382e+01 1.84542e-04 DD step 101889999 load imb.: force 21.8% Step Time Lambda 101890000 2037800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12617e+03 1.19050e+04 1.09799e+01 4.61082e+01 -8.92569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38861e+04 -1.50336e+04 -1.23088e+05 3.07136e+04 -9.23747e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 -3.53171e+01 1.98531e-04 DD step 101894999 load imb.: force 22.5% Step Time Lambda 101895000 2037900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88068e+03 1.19910e+04 1.48269e+01 6.23784e+01 -8.94136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43114e+04 -1.50204e+04 -1.23797e+05 3.07301e+04 -9.30664e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 -2.54837e-01 1.92367e-04 DD step 101899999 load imb.: force 23.0% Step Time Lambda 101900000 2038000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89934e+03 1.21019e+04 1.02485e+01 4.62397e+01 -8.95239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44503e+04 -1.51407e+04 -1.24057e+05 3.06188e+04 -9.34385e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 -1.24480e+01 2.01384e-04 DD step 101904999 load imb.: force 22.7% Step Time Lambda 101905000 2038100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04284e+03 1.17529e+04 2.00495e+01 6.57689e+01 -8.89252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35567e+04 -1.49156e+04 -1.22516e+05 3.06928e+04 -9.18232e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 -6.24243e+01 1.94686e-04 DD step 101909999 load imb.: force 20.4% Step Time Lambda 101910000 2038200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95722e+03 1.18167e+04 2.45858e+01 7.66263e+01 -8.94169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33418e+04 -1.48066e+04 -1.22690e+05 3.07920e+04 -9.18981e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -4.23126e+01 1.86926e-04 DD step 101914999 load imb.: force 22.4% Step Time Lambda 101915000 2038300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16645e+03 1.22699e+04 1.66386e+01 5.51308e+01 -8.96247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45790e+04 -1.52295e+04 -1.23925e+05 3.03792e+04 -9.35459e+04 Temperature Pressure (bar) Constr. rmsd 2.97537e+02 -6.67282e+01 1.87184e-04 Writing checkpoint, step 101918215 at Fri Apr 3 23:25:48 2015 DD step 101919999 load imb.: force 19.5% Step Time Lambda 101920000 2038400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16520e+03 1.20202e+04 1.71880e+01 7.11083e+01 -8.93146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40351e+04 -1.50388e+04 -1.23115e+05 3.06584e+04 -9.24563e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 2.82625e+01 1.96492e-04 DD step 101924999 load imb.: force 24.5% Step Time Lambda 101925000 2038500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93603e+03 1.20142e+04 8.65528e+00 4.85375e+01 -8.91983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40193e+04 -1.49884e+04 -1.23199e+05 3.06917e+04 -9.25069e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 4.61859e+01 1.91829e-04 DD step 101929999 load imb.: force 21.7% Step Time Lambda 101930000 2038600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04008e+03 1.20149e+04 1.55438e+01 4.03930e+01 -8.97048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40425e+04 -1.50888e+04 -1.23725e+05 3.07554e+04 -9.29697e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 3.08532e+00 1.98855e-04 DD step 101934999 load imb.: force 22.5% Step Time Lambda 101935000 2038700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05238e+03 1.21111e+04 1.51027e+01 6.74802e+01 -8.92088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41516e+04 -1.50030e+04 -1.23117e+05 3.09599e+04 -9.21573e+04 Temperature Pressure (bar) Constr. rmsd 3.03225e+02 -3.64917e+01 2.04401e-04 DD step 101939999 load imb.: force 19.0% Step Time Lambda 101940000 2038800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05987e+03 1.19370e+04 7.11751e+00 5.64811e+01 -8.94531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36600e+04 -1.50088e+04 -1.23061e+05 3.08563e+04 -9.22052e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 1.96151e+01 2.10157e-04 DD step 101944999 load imb.: force 21.4% Step Time Lambda 101945000 2038900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83678e+03 1.16180e+04 8.40287e+00 4.39266e+01 -8.93416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33749e+04 -1.47611e+04 -1.22970e+05 3.06437e+04 -9.23268e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 -4.46715e+00 1.97796e-04 DD step 101949999 load imb.: force 20.3% Step Time Lambda 101950000 2039000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93591e+03 1.19580e+04 2.22862e+01 7.91638e+01 -8.89197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42252e+04 -1.49779e+04 -1.23128e+05 3.04024e+04 -9.27252e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 -1.00852e+02 1.92614e-04 DD step 101954999 load imb.: force 20.1% Step Time Lambda 101955000 2039100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16543e+03 1.17740e+04 1.76173e+01 4.90877e+01 -8.91320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37252e+04 -1.49517e+04 -1.22803e+05 3.05693e+04 -9.22334e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 -2.07412e+01 2.07607e-04 DD step 101959999 load imb.: force 24.3% Step Time Lambda 101960000 2039200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01257e+03 1.17483e+04 7.89201e+00 4.47443e+01 -8.96678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36091e+04 -1.50694e+04 -1.23533e+05 3.03791e+04 -9.31537e+04 Temperature Pressure (bar) Constr. rmsd 2.97536e+02 -9.51149e+01 1.93971e-04 DD step 101964999 load imb.: force 24.1% Step Time Lambda 101965000 2039300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03383e+03 1.21637e+04 1.92979e+01 5.95719e+01 -8.88274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45397e+04 -1.51128e+04 -1.23204e+05 3.08495e+04 -9.23541e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 6.48178e+01 1.91210e-04 DD step 101969999 load imb.: force 22.7% Step Time Lambda 101970000 2039400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07444e+03 1.16007e+04 2.79634e+01 5.19106e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33213e+04 -1.48719e+04 -1.22537e+05 3.06365e+04 -9.19007e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 7.33169e+01 1.96138e-04 DD step 101974999 load imb.: force 19.8% Step Time Lambda 101975000 2039500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20438e+03 1.18347e+04 1.17190e+01 6.43771e+01 -8.94903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34105e+04 -1.50198e+04 -1.22805e+05 3.11455e+04 -9.16599e+04 Temperature Pressure (bar) Constr. rmsd 3.05043e+02 -4.44362e+01 2.05102e-04 DD step 101979999 load imb.: force 20.5% Step Time Lambda 101980000 2039600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00910e+03 1.18407e+04 2.16792e+01 6.03310e+01 -8.92238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38764e+04 -1.49794e+04 -1.23148e+05 3.08035e+04 -9.23442e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -2.43450e+01 1.94038e-04 DD step 101984999 load imb.: force 24.0% Step Time Lambda 101985000 2039700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99811e+03 1.17940e+04 1.98088e+01 6.78743e+01 -8.97051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34281e+04 -1.49002e+04 -1.23154e+05 3.04250e+04 -9.27287e+04 Temperature Pressure (bar) Constr. rmsd 2.97986e+02 -1.22364e+02 1.90215e-04 DD step 101989999 load imb.: force 23.6% Step Time Lambda 101990000 2039800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11437e+03 1.18613e+04 1.00164e+01 4.62521e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37939e+04 -1.49820e+04 -1.22984e+05 3.07509e+04 -9.22331e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -9.29447e+00 2.07595e-04 DD step 101994999 load imb.: force 24.1% Step Time Lambda 101995000 2039900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92990e+03 1.18829e+04 1.45554e+01 7.05825e+01 -9.00208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40975e+04 -1.51185e+04 -1.24339e+05 3.06896e+04 -9.36492e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 7.99015e+00 1.89286e-04 DD step 101999999 load imb.: force 22.8% Step Time Lambda 102000000 2040000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85300e+03 1.14528e+04 1.33955e+01 5.47531e+01 -8.96618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33970e+04 -1.47687e+04 -1.23454e+05 3.10378e+04 -9.24158e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 5.67601e+01 1.97972e-04 DD step 102004999 load imb.: force 24.4% Step Time Lambda 102005000 2040100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86667e+03 1.19294e+04 2.46867e+01 7.86029e+01 -8.92993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.48798e+04 -1.23470e+05 3.03494e+04 -9.31201e+04 Temperature Pressure (bar) Constr. rmsd 2.97246e+02 -2.13929e+01 2.08654e-04 DD step 102009999 load imb.: force 20.9% Step Time Lambda 102010000 2040200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90836e+03 1.19914e+04 2.16453e+01 5.91672e+01 -8.87742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43293e+04 -1.49400e+04 -1.23063e+05 3.08533e+04 -9.22096e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 4.21844e+01 1.91086e-04 DD step 102014999 load imb.: force 21.0% Step Time Lambda 102015000 2040300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.18820e+04 1.52450e+01 4.19389e+01 -8.96551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40025e+04 -1.50023e+04 -1.23652e+05 3.05879e+04 -9.30642e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 -7.65970e+01 2.04498e-04 DD step 102019999 load imb.: force 21.5% Step Time Lambda 102020000 2040400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95843e+03 1.19587e+04 2.84920e+01 6.66473e+01 -8.90131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40365e+04 -1.49407e+04 -1.22978e+05 3.07653e+04 -9.22127e+04 Temperature Pressure (bar) Constr. rmsd 3.01318e+02 -2.91325e+01 1.99377e-04 DD step 102024999 load imb.: force 21.3% Step Time Lambda 102025000 2040500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34493e+03 1.17928e+04 1.87012e+01 8.21612e+01 -8.95696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38948e+04 -1.50748e+04 -1.23301e+05 3.05086e+04 -9.27919e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 6.21170e+01 1.91169e-04 DD step 102029999 load imb.: force 22.1% Step Time Lambda 102030000 2040600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10919e+03 1.18827e+04 1.52443e+01 6.73634e+01 -8.94495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37687e+04 -1.50535e+04 -1.23197e+05 3.03841e+04 -9.28131e+04 Temperature Pressure (bar) Constr. rmsd 2.97585e+02 1.88806e+01 1.86902e-04 DD step 102034999 load imb.: force 22.8% Step Time Lambda 102035000 2040700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99684e+03 1.19635e+04 2.05878e+01 3.70445e+01 -8.91574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38498e+04 -1.49684e+04 -1.22958e+05 3.10612e+04 -9.18964e+04 Temperature Pressure (bar) Constr. rmsd 3.04217e+02 2.31831e+00 2.11940e-04 DD step 102039999 load imb.: force 23.7% Step Time Lambda 102040000 2040800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92090e+03 1.17667e+04 1.38269e+01 5.31718e+01 -8.93814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35398e+04 -1.50367e+04 -1.23203e+05 3.03736e+04 -9.28297e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 7.89455e+00 1.94557e-04 DD step 102044999 load imb.: force 26.8% Step Time Lambda 102045000 2040900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15110e+03 1.21084e+04 1.75768e+01 5.09509e+01 -8.87378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.53006e+04 -1.23450e+05 3.03102e+04 -9.31394e+04 Temperature Pressure (bar) Constr. rmsd 2.96861e+02 -6.61828e+01 1.99208e-04 DD step 102049999 load imb.: force 21.8% Step Time Lambda 102050000 2041000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00959e+03 1.18844e+04 2.24967e+01 6.06569e+01 -8.89054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36328e+04 -1.49065e+04 -1.22468e+05 3.04798e+04 -9.19879e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 5.37501e+01 1.88140e-04 DD step 102054999 load imb.: force 21.4% Step Time Lambda 102055000 2041100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06817e+03 1.18935e+04 1.25493e+01 5.68874e+01 -8.92891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44080e+04 -1.50446e+04 -1.23711e+05 3.08681e+04 -9.28425e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 2.62380e+01 2.04682e-04 DD step 102059999 load imb.: force 20.4% Step Time Lambda 102060000 2041200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95172e+03 1.18663e+04 1.99579e+01 6.86993e+01 -8.93794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41537e+04 -1.49865e+04 -1.23613e+05 3.02639e+04 -9.33490e+04 Temperature Pressure (bar) Constr. rmsd 2.96408e+02 1.36425e-01 1.89332e-04 DD step 102064999 load imb.: force 24.6% Step Time Lambda 102065000 2041300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02358e+03 1.19259e+04 1.58800e+01 7.13538e+01 -8.85607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43185e+04 -1.49097e+04 -1.22752e+05 3.11034e+04 -9.16488e+04 Temperature Pressure (bar) Constr. rmsd 3.04631e+02 7.82279e+00 1.95096e-04 DD step 102069999 load imb.: force 20.1% Step Time Lambda 102070000 2041400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18457e+03 1.20988e+04 1.60037e+01 7.06828e+01 -8.95127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38980e+04 -1.50620e+04 -1.23103e+05 3.01673e+04 -9.29354e+04 Temperature Pressure (bar) Constr. rmsd 2.95461e+02 4.82594e+01 1.84118e-04 DD step 102074999 load imb.: force 20.3% Step Time Lambda 102075000 2041500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01150e+03 1.17987e+04 8.59742e+00 5.14819e+01 -8.93160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32727e+04 -1.49689e+04 -1.22687e+05 3.02638e+04 -9.24235e+04 Temperature Pressure (bar) Constr. rmsd 2.96407e+02 -1.51992e+02 1.97735e-04 DD step 102079999 load imb.: force 24.9% Step Time Lambda 102080000 2041600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06392e+03 1.17193e+04 1.63222e+01 7.88648e+01 -8.94743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32048e+04 -1.50080e+04 -1.22809e+05 3.05437e+04 -9.22651e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 -2.07164e+01 1.99926e-04 DD step 102084999 load imb.: force 20.6% Step Time Lambda 102085000 2041700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18936e+03 1.17655e+04 2.32262e+01 4.34168e+01 -8.91761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41175e+04 -1.50687e+04 -1.23341e+05 3.06723e+04 -9.26685e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 -4.52942e+01 1.96654e-04 DD step 102089999 load imb.: force 21.6% Step Time Lambda 102090000 2041800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06533e+03 1.18931e+04 1.37945e+01 6.73841e+01 -8.90527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38704e+04 -1.49360e+04 -1.22819e+05 3.11282e+04 -9.16912e+04 Temperature Pressure (bar) Constr. rmsd 3.04873e+02 -3.13204e+01 2.00636e-04 DD step 102094999 load imb.: force 21.2% Step Time Lambda 102095000 2041900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14653e+03 1.17359e+04 2.81361e+01 6.12063e+01 -8.92810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42300e+04 -1.51400e+04 -1.23679e+05 3.08802e+04 -9.27990e+04 Temperature Pressure (bar) Constr. rmsd 3.02444e+02 3.58595e+01 1.89443e-04 DD step 102099999 load imb.: force 22.6% Step Time Lambda 102100000 2042000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27907e+03 1.22105e+04 2.42676e+01 5.36415e+01 -8.90869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46634e+04 -1.52427e+04 -1.23426e+05 3.10484e+04 -9.23771e+04 Temperature Pressure (bar) Constr. rmsd 3.04092e+02 7.67175e+01 2.07150e-04 DD step 102104999 load imb.: force 22.5% Step Time Lambda 102105000 2042100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12797e+03 1.19436e+04 1.68887e+01 6.49171e+01 -8.95190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35917e+04 -1.49509e+04 -1.22908e+05 3.05371e+04 -9.23711e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 1.96269e+01 1.89166e-04 DD step 102109999 load imb.: force 21.5% Step Time Lambda 102110000 2042200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97865e+03 1.19027e+04 8.57000e+00 8.20383e+01 -8.89744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36650e+04 -1.49883e+04 -1.22656e+05 3.08249e+04 -9.18309e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 2.26044e+01 1.98601e-04 DD step 102114999 load imb.: force 20.3% Step Time Lambda 102115000 2042300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12931e+03 1.19626e+04 1.27673e+01 7.69191e+01 -8.97759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38381e+04 -1.50604e+04 -1.23493e+05 3.10872e+04 -9.24055e+04 Temperature Pressure (bar) Constr. rmsd 3.04472e+02 -9.18841e+01 2.03969e-04 DD step 102119999 load imb.: force 21.6% Step Time Lambda 102120000 2042400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99076e+03 1.22128e+04 1.06379e+01 6.90845e+01 -8.96356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45523e+04 -1.52330e+04 -1.24138e+05 3.03872e+04 -9.37503e+04 Temperature Pressure (bar) Constr. rmsd 2.97616e+02 -6.08399e+01 1.99022e-04 DD step 102124999 load imb.: force 21.6% Step Time Lambda 102125000 2042500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28379e+03 1.20343e+04 2.25018e+01 6.26286e+01 -8.93652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41771e+04 -1.51687e+04 -1.23308e+05 3.09888e+04 -9.23189e+04 Temperature Pressure (bar) Constr. rmsd 3.03508e+02 4.19241e+01 1.91854e-04 DD step 102129999 load imb.: force 21.4% Step Time Lambda 102130000 2042600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89117e+03 1.21428e+04 1.27162e+01 4.81268e+01 -8.90746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49256e+04 -1.50832e+04 -1.23989e+05 3.08449e+04 -9.31437e+04 Temperature Pressure (bar) Constr. rmsd 3.02098e+02 -1.02652e+02 2.10314e-04 DD step 102134999 load imb.: force 22.1% Step Time Lambda 102135000 2042700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96701e+03 1.19012e+04 1.37714e+01 7.47753e+01 -8.94560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36566e+04 -1.48513e+04 -1.23007e+05 3.03354e+04 -9.26717e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 -3.04924e+01 1.94727e-04 DD step 102139999 load imb.: force 20.5% Step Time Lambda 102140000 2042800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03417e+03 1.17122e+04 2.46472e+01 5.18890e+01 -8.94752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36181e+04 -1.49081e+04 -1.23179e+05 3.07578e+04 -9.24207e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 1.17773e+01 1.94126e-04 DD step 102144999 load imb.: force 22.0% Step Time Lambda 102145000 2042900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02844e+03 1.18327e+04 2.31381e+01 7.18649e+01 -8.85286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41324e+04 -1.50715e+04 -1.22776e+05 3.08842e+04 -9.18921e+04 Temperature Pressure (bar) Constr. rmsd 3.02483e+02 -1.03360e+01 2.03651e-04 DD step 102149999 load imb.: force 23.2% Step Time Lambda 102150000 2043000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03089e+03 1.18929e+04 2.27772e+01 4.70627e+01 -8.93109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32454e+04 -1.49604e+04 -1.22523e+05 3.11834e+04 -9.13398e+04 Temperature Pressure (bar) Constr. rmsd 3.05413e+02 -3.33197e+01 2.05195e-04 DD step 102154999 load imb.: force 20.7% Step Time Lambda 102155000 2043100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17795e+03 1.17327e+04 1.81325e+01 5.43360e+01 -8.99038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39815e+04 -1.51049e+04 -1.24007e+05 3.03172e+04 -9.36898e+04 Temperature Pressure (bar) Constr. rmsd 2.96930e+02 -1.43080e+01 1.91033e-04 DD step 102159999 load imb.: force 20.7% Step Time Lambda 102160000 2043200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00490e+03 1.19906e+04 1.40476e+01 5.60392e+01 -8.91692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37950e+04 -1.51821e+04 -1.23081e+05 3.06053e+04 -9.24755e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 -9.90546e+00 1.97993e-04 DD step 102164999 load imb.: force 20.8% Step Time Lambda 102165000 2043300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10713e+03 1.18612e+04 1.73444e+01 6.09708e+01 -8.96505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35529e+04 -1.49925e+04 -1.23149e+05 3.09822e+04 -9.21671e+04 Temperature Pressure (bar) Constr. rmsd 3.03443e+02 2.84441e+01 2.08271e-04 DD step 102169999 load imb.: force 22.4% Step Time Lambda 102170000 2043400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82055e+03 1.18300e+04 1.96151e+01 4.87802e+01 -8.94076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31001e+04 -1.48439e+04 -1.22633e+05 3.02992e+04 -9.23334e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 -2.62762e+01 1.94347e-04 DD step 102174999 load imb.: force 21.6% Step Time Lambda 102175000 2043500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04179e+03 1.20250e+04 1.46190e+01 6.16345e+01 -8.92789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41346e+04 -1.50232e+04 -1.23294e+05 3.04627e+04 -9.28310e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 -5.33337e+00 2.00698e-04 DD step 102179999 load imb.: force 23.6% Step Time Lambda 102180000 2043600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87883e+03 1.17122e+04 2.11083e+01 7.59688e+01 -8.92267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36094e+04 -1.48535e+04 -1.23002e+05 3.08858e+04 -9.21157e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 -3.60341e-01 1.84714e-04 DD step 102184999 load imb.: force 23.8% Step Time Lambda 102185000 2043700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10923e+03 1.17989e+04 1.05375e+01 6.57181e+01 -8.91723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37218e+04 -1.49204e+04 -1.22830e+05 3.07948e+04 -9.20353e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 -1.91015e+01 1.98026e-04 DD step 102189999 load imb.: force 22.7% Step Time Lambda 102190000 2043800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41643e+03 1.17647e+04 1.50995e+01 4.56865e+01 -8.99138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40563e+04 -1.49598e+04 -1.23688e+05 3.08774e+04 -9.28106e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 9.94701e+01 1.96679e-04 DD step 102194999 load imb.: force 22.9% Step Time Lambda 102195000 2043900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06402e+03 1.20313e+04 1.18405e+01 6.01233e+01 -8.92308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45179e+04 -1.50542e+04 -1.23636e+05 3.05984e+04 -9.30371e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 -2.58123e+01 2.09666e-04 DD step 102199999 load imb.: force 19.5% Step Time Lambda 102200000 2044000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03245e+03 1.19139e+04 1.52603e+01 5.75024e+01 -8.88064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.52191e+04 -1.23472e+05 3.03682e+04 -9.31035e+04 Temperature Pressure (bar) Constr. rmsd 2.97429e+02 5.17816e+01 2.00146e-04 DD step 102204999 load imb.: force 26.2% Step Time Lambda 102205000 2044100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97169e+03 1.18165e+04 1.25378e+01 6.45504e+01 -8.95089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39465e+04 -1.50062e+04 -1.23596e+05 3.04164e+04 -9.31799e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 -5.07360e+01 1.89490e-04 DD step 102209999 load imb.: force 22.0% Step Time Lambda 102210000 2044200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97979e+03 1.18629e+04 3.30606e+01 4.12892e+01 -8.90370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36022e+04 -1.49501e+04 -1.22672e+05 3.08875e+04 -9.17848e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 5.53752e+00 2.12534e-04 DD step 102214999 load imb.: force 21.8% Step Time Lambda 102215000 2044300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07560e+03 1.21188e+04 9.30786e+00 4.08137e+01 -8.92190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40854e+04 -1.50872e+04 -1.23147e+05 3.01182e+04 -9.30288e+04 Temperature Pressure (bar) Constr. rmsd 2.94981e+02 -2.24323e+01 1.96324e-04 DD step 102219999 load imb.: force 21.0% Step Time Lambda 102220000 2044400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92658e+03 1.18949e+04 2.36239e+01 4.67671e+01 -9.00974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34168e+04 -1.49996e+04 -1.23622e+05 3.02310e+04 -9.33909e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 5.09862e+01 1.93706e-04 DD step 102224999 load imb.: force 21.0% Step Time Lambda 102225000 2044500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31488e+03 1.17695e+04 1.98642e+01 5.22713e+01 -8.87716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41240e+04 -1.50898e+04 -1.22829e+05 3.07684e+04 -9.20605e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 8.37018e+01 2.04609e-04 DD step 102229999 load imb.: force 20.3% Step Time Lambda 102230000 2044600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09832e+03 1.17738e+04 1.84756e+01 4.71341e+01 -8.89353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38745e+04 -1.49513e+04 -1.22823e+05 3.04166e+04 -9.24067e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 2.20670e+01 2.03687e-04 DD step 102234999 load imb.: force 19.0% Step Time Lambda 102235000 2044700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07173e+03 1.19131e+04 1.64232e+01 5.87232e+01 -8.95069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39141e+04 -1.50887e+04 -1.23450e+05 3.03746e+04 -9.30751e+04 Temperature Pressure (bar) Constr. rmsd 2.97492e+02 4.08586e+01 1.88731e-04 DD step 102239999 load imb.: force 20.6% Step Time Lambda 102240000 2044800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02201e+03 1.18054e+04 1.62263e+01 7.16715e+01 -8.95194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39117e+04 -1.50412e+04 -1.23557e+05 3.05720e+04 -9.29850e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 4.57693e+01 2.01254e-04 DD step 102244999 load imb.: force 22.4% Step Time Lambda 102245000 2044900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28151e+03 1.16990e+04 1.36432e+01 6.86857e+01 -8.92796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39136e+04 -1.50512e+04 -1.23181e+05 3.06105e+04 -9.25710e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 3.93070e+01 1.87243e-04 DD step 102249999 load imb.: force 20.3% Step Time Lambda 102250000 2045000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06414e+03 1.19148e+04 1.11955e+01 7.93628e+01 -8.95101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42851e+04 -1.51991e+04 -1.23925e+05 3.09260e+04 -9.29988e+04 Temperature Pressure (bar) Constr. rmsd 3.02893e+02 -4.30116e+01 1.99850e-04 DD step 102254999 load imb.: force 20.6% Step Time Lambda 102255000 2045100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07648e+03 1.18789e+04 2.55357e+01 5.32357e+01 -8.94693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39643e+04 -1.51160e+04 -1.23515e+05 3.04475e+04 -9.30680e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 3.69408e+01 1.99274e-04 DD step 102259999 load imb.: force 21.9% Step Time Lambda 102260000 2045200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12970e+03 1.18987e+04 1.18735e+01 4.97569e+01 -8.95131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35713e+04 -1.51216e+04 -1.23116e+05 3.01990e+04 -9.29170e+04 Temperature Pressure (bar) Constr. rmsd 2.95772e+02 -3.28036e+01 2.00171e-04 DD step 102264999 load imb.: force 21.1% Step Time Lambda 102265000 2045300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14727e+03 1.19304e+04 2.10785e+01 6.32164e+01 -8.91445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46169e+04 -1.51222e+04 -1.23722e+05 3.02326e+04 -9.34890e+04 Temperature Pressure (bar) Constr. rmsd 2.96101e+02 -3.77766e+01 1.90222e-04 DD step 102269999 load imb.: force 23.6% Step Time Lambda 102270000 2045400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05298e+03 1.17662e+04 1.12416e+01 5.48148e+01 -8.92910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38085e+04 -1.48836e+04 -1.23098e+05 3.03167e+04 -9.27811e+04 Temperature Pressure (bar) Constr. rmsd 2.96925e+02 7.18618e+01 1.89277e-04 DD step 102274999 load imb.: force 21.6% Step Time Lambda 102275000 2045500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08392e+03 1.18278e+04 1.88802e+01 6.93013e+01 -8.90497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40226e+04 -1.50880e+04 -1.23160e+05 3.04136e+04 -9.27468e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 5.15095e+01 1.89082e-04 DD step 102279999 load imb.: force 25.8% Step Time Lambda 102280000 2045600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91389e+03 1.18698e+04 1.19412e+01 4.19790e+01 -8.95012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36436e+04 -1.49886e+04 -1.23296e+05 3.07172e+04 -9.25786e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 1.32058e+00 2.18306e-04 DD step 102284999 load imb.: force 21.8% Step Time Lambda 102285000 2045700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24905e+03 1.17389e+04 1.79593e+01 5.28201e+01 -8.99687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36130e+04 -1.49444e+04 -1.23467e+05 3.05506e+04 -9.29167e+04 Temperature Pressure (bar) Constr. rmsd 2.99216e+02 -3.94521e+01 1.87998e-04 DD step 102289999 load imb.: force 21.7% Step Time Lambda 102290000 2045800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38968e+03 1.21674e+04 1.01255e+01 4.56608e+01 -8.92108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48166e+04 -1.53215e+04 -1.23736e+05 3.02707e+04 -9.34653e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 5.12969e+01 1.93598e-04 DD step 102294999 load imb.: force 23.7% Step Time Lambda 102295000 2045900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96880e+03 1.19223e+04 1.04179e+01 6.10686e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38570e+04 -1.50093e+04 -1.23190e+05 3.07216e+04 -9.24688e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 4.44334e+01 1.93595e-04 DD step 102299999 load imb.: force 20.6% Step Time Lambda 102300000 2046000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10519e+03 1.18403e+04 1.40552e+01 6.69675e+01 -8.91298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35689e+04 -1.49592e+04 -1.22631e+05 3.08111e+04 -9.18202e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 6.65353e+01 2.01756e-04 DD step 102304999 load imb.: force 23.7% Step Time Lambda 102305000 2046100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21849e+03 1.19050e+04 2.30488e+01 7.10744e+01 -8.89339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43119e+04 -1.51565e+04 -1.23185e+05 3.08586e+04 -9.23259e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 -2.74066e+00 1.97882e-04 DD step 102309999 load imb.: force 23.5% Step Time Lambda 102310000 2046200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97998e+03 1.18799e+04 1.92400e+01 5.17465e+01 -8.91066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39926e+04 -1.50310e+04 -1.23199e+05 3.12493e+04 -9.19500e+04 Temperature Pressure (bar) Constr. rmsd 3.06059e+02 -3.25282e+01 1.88356e-04 DD step 102314999 load imb.: force 22.9% Step Time Lambda 102315000 2046300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00636e+03 1.19694e+04 1.60995e+01 8.20669e+01 -8.90429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38461e+04 -1.50111e+04 -1.22826e+05 3.05475e+04 -9.22787e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 7.41114e+01 1.97188e-04 DD step 102319999 load imb.: force 23.0% Step Time Lambda 102320000 2046400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98505e+03 1.17847e+04 1.85598e+01 7.68843e+01 -8.89037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39140e+04 -1.49207e+04 -1.22873e+05 3.05973e+04 -9.22760e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 -4.66322e+01 2.02455e-04 DD step 102324999 load imb.: force 22.4% Step Time Lambda 102325000 2046500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98513e+03 1.20578e+04 1.58105e+01 5.30925e+01 -8.93565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37952e+04 -1.50037e+04 -1.23044e+05 3.08060e+04 -9.22375e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 -2.80703e+01 1.96216e-04 DD step 102329999 load imb.: force 21.9% Step Time Lambda 102330000 2046600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86583e+03 1.18368e+04 2.32788e+01 5.05624e+01 -8.88674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39650e+04 -1.48686e+04 -1.22925e+05 3.05525e+04 -9.23722e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -1.20612e+01 1.89543e-04 DD step 102334999 load imb.: force 23.7% Step Time Lambda 102335000 2046700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21213e+03 1.20522e+04 2.44057e+01 4.94493e+01 -8.95215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42536e+04 -1.52218e+04 -1.23659e+05 3.01766e+04 -9.34821e+04 Temperature Pressure (bar) Constr. rmsd 2.95553e+02 -2.68714e+01 2.00770e-04 DD step 102339999 load imb.: force 22.1% Step Time Lambda 102340000 2046800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98698e+03 1.19072e+04 2.92228e+01 4.59888e+01 -8.91224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34343e+04 -1.50247e+04 -1.22612e+05 3.09633e+04 -9.16487e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 -9.66532e+01 2.02256e-04 DD step 102344999 load imb.: force 20.4% Step Time Lambda 102345000 2046900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10498e+03 1.20023e+04 2.10291e+01 6.95257e+01 -8.96986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39046e+04 -1.50766e+04 -1.23482e+05 2.99977e+04 -9.34842e+04 Temperature Pressure (bar) Constr. rmsd 2.93800e+02 3.53375e+01 1.93625e-04 DD step 102349999 load imb.: force 21.5% Step Time Lambda 102350000 2047000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21045e+03 1.20168e+04 1.57846e+01 4.93749e+01 -8.95221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37789e+04 -1.51257e+04 -1.23134e+05 3.06434e+04 -9.24910e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 -7.42162e+01 2.00310e-04 DD step 102354999 load imb.: force 19.9% Step Time Lambda 102355000 2047100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00532e+03 1.19384e+04 2.71053e+01 4.65395e+01 -8.96617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38904e+04 -1.49397e+04 -1.23474e+05 3.03810e+04 -9.30934e+04 Temperature Pressure (bar) Constr. rmsd 2.97554e+02 2.70196e+00 1.97769e-04 DD step 102359999 load imb.: force 21.9% Step Time Lambda 102360000 2047200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12051e+03 1.17485e+04 1.66649e+01 5.45623e+01 -8.97598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36301e+04 -1.50296e+04 -1.23479e+05 3.06790e+04 -9.28002e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 4.54448e+01 1.87726e-04 DD step 102364999 load imb.: force 19.4% Step Time Lambda 102365000 2047300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01558e+03 1.19884e+04 7.74723e+00 6.63395e+01 -8.92056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41167e+04 -1.49739e+04 -1.23218e+05 3.01677e+04 -9.30504e+04 Temperature Pressure (bar) Constr. rmsd 2.95466e+02 -6.04935e+01 1.83783e-04 DD step 102369999 load imb.: force 20.3% Step Time Lambda 102370000 2047400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15432e+03 1.19225e+04 1.45445e+01 4.53711e+01 -8.89703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41226e+04 -1.50794e+04 -1.23035e+05 3.03476e+04 -9.26878e+04 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 -1.56918e+01 1.83717e-04 DD step 102374999 load imb.: force 22.7% Step Time Lambda 102375000 2047500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13415e+03 1.18775e+04 8.72808e+00 6.98887e+01 -8.89407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42169e+04 -1.51681e+04 -1.23235e+05 3.05868e+04 -9.26487e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 6.23300e+01 2.08775e-04 Writing checkpoint, step 102375660 at Fri Apr 3 23:40:48 2015 DD step 102379999 load imb.: force 22.0% Step Time Lambda 102380000 2047600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95227e+03 1.17717e+04 1.50290e+01 5.16960e+01 -8.91021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38080e+04 -1.49359e+04 -1.23055e+05 3.07777e+04 -9.22775e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 -2.83303e+01 1.95933e-04 DD step 102384999 load imb.: force 21.5% Step Time Lambda 102385000 2047700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08859e+03 1.20232e+04 1.03196e+01 5.12128e+01 -8.90817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42076e+04 -1.51102e+04 -1.23226e+05 3.08458e+04 -9.23804e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 -4.25608e+01 1.98505e-04 DD step 102389999 load imb.: force 19.3% Step Time Lambda 102390000 2047800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96680e+03 1.19087e+04 9.25431e+00 6.45006e+01 -8.93253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36069e+04 -1.49316e+04 -1.22915e+05 3.03286e+04 -9.25859e+04 Temperature Pressure (bar) Constr. rmsd 2.97042e+02 1.93635e+01 1.97030e-04 DD step 102394999 load imb.: force 19.5% Step Time Lambda 102395000 2047900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17898e+03 1.16822e+04 1.94284e+01 6.30621e+01 -8.96059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35922e+04 -1.49303e+04 -1.23185e+05 3.08524e+04 -9.23324e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 4.92271e+01 2.00352e-04 DD step 102399999 load imb.: force 21.6% Step Time Lambda 102400000 2048000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01558e+03 1.19322e+04 2.26376e+01 6.52399e+01 -8.88322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43084e+04 -1.50572e+04 -1.23162e+05 3.07406e+04 -9.24215e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 6.83182e+01 2.01358e-04 DD step 102404999 load imb.: force 23.7% Step Time Lambda 102405000 2048100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93341e+03 1.19697e+04 3.72354e+01 5.95375e+01 -8.94638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45645e+04 -1.50891e+04 -1.24118e+05 3.02927e+04 -9.38248e+04 Temperature Pressure (bar) Constr. rmsd 2.96690e+02 6.12877e+01 1.98803e-04 DD step 102409999 load imb.: force 20.2% Step Time Lambda 102410000 2048200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83469e+03 1.17863e+04 1.74242e+01 3.70275e+01 -8.91122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34518e+04 -1.49124e+04 -1.22801e+05 3.11028e+04 -9.16980e+04 Temperature Pressure (bar) Constr. rmsd 3.04624e+02 -1.66949e+02 2.02613e-04 DD step 102414999 load imb.: force 25.0% Step Time Lambda 102415000 2048300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98143e+03 1.17608e+04 2.38183e+01 5.88838e+01 -8.91586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40465e+04 -1.49519e+04 -1.23332e+05 3.06935e+04 -9.26387e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 1.05801e+02 1.96442e-04 DD step 102419999 load imb.: force 20.3% Step Time Lambda 102420000 2048400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15740e+03 1.21024e+04 1.70315e+01 5.36066e+01 -8.97122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42459e+04 -1.52127e+04 -1.23840e+05 3.04202e+04 -9.34201e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 -1.17136e+02 2.02177e-04 DD step 102424999 load imb.: force 25.0% Step Time Lambda 102425000 2048500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06258e+03 1.20031e+04 1.33495e+01 4.92227e+01 -8.95254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34050e+04 -1.50518e+04 -1.22854e+05 3.08081e+04 -9.20459e+04 Temperature Pressure (bar) Constr. rmsd 3.01738e+02 -2.48161e+01 1.90746e-04 DD step 102429999 load imb.: force 23.3% Step Time Lambda 102430000 2048600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18801e+03 1.19603e+04 3.66163e+01 5.94600e+01 -8.97649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41742e+04 -1.51126e+04 -1.23807e+05 3.08919e+04 -9.29154e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 1.53965e+01 2.03046e-04 DD step 102434999 load imb.: force 22.4% Step Time Lambda 102435000 2048700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99997e+03 1.18309e+04 1.12374e+01 7.08234e+01 -8.90783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38381e+04 -1.49784e+04 -1.22982e+05 3.09582e+04 -9.20237e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 3.06578e+01 1.98408e-04 DD step 102439999 load imb.: force 23.6% Step Time Lambda 102440000 2048800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03717e+03 1.18342e+04 1.86841e+01 5.05761e+01 -8.93081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40130e+04 -1.51004e+04 -1.23481e+05 3.01126e+04 -9.33684e+04 Temperature Pressure (bar) Constr. rmsd 2.94926e+02 -5.15358e+01 2.01672e-04 DD step 102444999 load imb.: force 21.8% Step Time Lambda 102445000 2048900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17944e+03 1.21478e+04 2.13802e+01 8.62014e+01 -8.92987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47365e+04 -1.52199e+04 -1.23820e+05 3.07267e+04 -9.30936e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 -1.10669e+01 1.95525e-04 DD step 102449999 load imb.: force 22.1% Step Time Lambda 102450000 2049000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10915e+03 1.23333e+04 2.18991e+01 6.80163e+01 -8.92714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41095e+04 -1.51621e+04 -1.23011e+05 3.06869e+04 -9.23238e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 3.37229e+01 1.88295e-04 DD step 102454999 load imb.: force 19.9% Step Time Lambda 102455000 2049100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21318e+03 1.19234e+04 1.71082e+01 4.76944e+01 -8.91003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40278e+04 -1.52383e+04 -1.23165e+05 3.04383e+04 -9.27266e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 -3.94584e+01 2.03272e-04 DD step 102459999 load imb.: force 22.5% Step Time Lambda 102460000 2049200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10655e+03 1.19205e+04 1.74664e+01 6.26276e+01 -8.90363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41993e+04 -1.50659e+04 -1.23194e+05 3.08534e+04 -9.23408e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -3.26777e+01 2.02339e-04 DD step 102464999 load imb.: force 20.9% Step Time Lambda 102465000 2049300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06322e+03 1.19049e+04 1.13369e+01 6.17903e+01 -8.93983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36693e+04 -1.49765e+04 -1.23003e+05 3.03030e+04 -9.26999e+04 Temperature Pressure (bar) Constr. rmsd 2.96791e+02 -3.80452e+01 1.94796e-04 DD step 102469999 load imb.: force 19.7% Step Time Lambda 102470000 2049400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93799e+03 1.21475e+04 2.09199e+01 6.83467e+01 -8.90232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44882e+04 -1.50937e+04 -1.23430e+05 3.03231e+04 -9.31073e+04 Temperature Pressure (bar) Constr. rmsd 2.96987e+02 -7.58204e+01 2.00764e-04 DD step 102474999 load imb.: force 23.5% Step Time Lambda 102475000 2049500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99205e+03 1.19241e+04 2.66319e+01 5.39666e+01 -8.88707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40530e+04 -1.50036e+04 -1.22931e+05 3.04867e+04 -9.24439e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 1.91128e+01 1.98102e-04 DD step 102479999 load imb.: force 23.9% Step Time Lambda 102480000 2049600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01403e+03 1.19723e+04 1.18320e+01 7.30808e+01 -8.97729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41557e+04 -1.51022e+04 -1.23959e+05 2.97706e+04 -9.41889e+04 Temperature Pressure (bar) Constr. rmsd 2.91576e+02 -3.61738e+00 1.89601e-04 DD step 102484999 load imb.: force 21.8% Step Time Lambda 102485000 2049700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92867e+03 1.17902e+04 9.28243e+00 5.14277e+01 -8.96405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40273e+04 -1.49084e+04 -1.23797e+05 3.06423e+04 -9.31544e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 1.24797e+02 1.85047e-04 DD step 102489999 load imb.: force 22.5% Step Time Lambda 102490000 2049800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18416e+03 1.19623e+04 1.68601e+01 5.40562e+01 -8.96248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38784e+04 -1.49911e+04 -1.23277e+05 3.06605e+04 -9.26164e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 -6.48087e+01 1.98840e-04 DD step 102494999 load imb.: force 22.9% Step Time Lambda 102495000 2049900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26777e+03 1.19654e+04 1.28377e+01 6.95497e+01 -8.93747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37094e+04 -1.51505e+04 -1.22919e+05 3.07293e+04 -9.21897e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 -3.16402e+01 1.90088e-04 DD step 102499999 load imb.: force 24.1% Step Time Lambda 102500000 2050000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02635e+03 1.19422e+04 1.12232e+01 3.91152e+01 -8.90447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41733e+04 -1.50072e+04 -1.23206e+05 3.12411e+04 -9.19651e+04 Temperature Pressure (bar) Constr. rmsd 3.05979e+02 5.97639e+00 2.13275e-04 DD step 102504999 load imb.: force 24.0% Step Time Lambda 102505000 2050100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12088e+03 1.19363e+04 1.77339e+01 8.27792e+01 -8.95829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40902e+04 -1.51054e+04 -1.23621e+05 3.08175e+04 -9.28034e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 1.40384e+02 1.95095e-04 DD step 102509999 load imb.: force 23.3% Step Time Lambda 102510000 2050200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97274e+03 1.18914e+04 2.09304e+01 6.09116e+01 -8.96208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38711e+04 -1.49912e+04 -1.23537e+05 3.06979e+04 -9.28391e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 5.83805e+01 2.00529e-04 DD step 102514999 load imb.: force 20.7% Step Time Lambda 102515000 2050300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21775e+03 1.16607e+04 1.34301e+01 5.66405e+01 -8.98209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36063e+04 -1.50420e+04 -1.23521e+05 3.10225e+04 -9.24982e+04 Temperature Pressure (bar) Constr. rmsd 3.03837e+02 -3.62660e+01 1.93833e-04 DD step 102519999 load imb.: force 23.8% Step Time Lambda 102520000 2050400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96039e+03 1.16692e+04 1.91917e+01 6.17350e+01 -8.93154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39256e+04 -1.49053e+04 -1.23436e+05 3.06313e+04 -9.28044e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 6.85135e+01 1.86122e-04 DD step 102524999 load imb.: force 19.6% Step Time Lambda 102525000 2050500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04680e+03 1.18995e+04 1.91638e+01 5.43285e+01 -8.98652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38122e+04 -1.50990e+04 -1.23757e+05 3.10045e+04 -9.27522e+04 Temperature Pressure (bar) Constr. rmsd 3.03661e+02 -1.55786e+01 1.96381e-04 DD step 102529999 load imb.: force 19.9% Step Time Lambda 102530000 2050600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94696e+03 1.18330e+04 1.54823e+01 4.01713e+01 -8.91006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40920e+04 -1.48474e+04 -1.23204e+05 3.07159e+04 -9.24884e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 8.80569e+01 1.99690e-04 DD step 102534999 load imb.: force 22.8% Step Time Lambda 102535000 2050700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84226e+03 1.18897e+04 1.56276e+01 4.93076e+01 -8.88462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38060e+04 -1.49402e+04 -1.22795e+05 3.02284e+04 -9.25670e+04 Temperature Pressure (bar) Constr. rmsd 2.96060e+02 6.33597e+01 1.84266e-04 DD step 102539999 load imb.: force 21.0% Step Time Lambda 102540000 2050800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99137e+03 1.16889e+04 2.12867e+01 3.94889e+01 -8.94212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41108e+04 -1.48279e+04 -1.23619e+05 3.08039e+04 -9.28150e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 -1.25882e+01 1.95341e-04 DD step 102544999 load imb.: force 21.4% Step Time Lambda 102545000 2050900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16323e+03 1.16121e+04 1.26700e+01 5.81062e+01 -9.00446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34054e+04 -1.48895e+04 -1.23493e+05 3.07492e+04 -9.27443e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 5.61371e+01 2.06153e-04 DD step 102549999 load imb.: force 21.7% Step Time Lambda 102550000 2051000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10409e+03 1.19243e+04 1.16769e+01 6.01083e+01 -8.91547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39406e+04 -1.49220e+04 -1.22917e+05 3.06433e+04 -9.22738e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 1.93697e+01 1.89896e-04 DD step 102554999 load imb.: force 22.8% Step Time Lambda 102555000 2051100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03308e+03 1.17272e+04 1.08044e+01 5.58277e+01 -8.93815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39297e+04 -1.48785e+04 -1.23363e+05 3.07393e+04 -9.26235e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 -2.43876e+01 1.96811e-04 DD step 102559999 load imb.: force 19.7% Step Time Lambda 102560000 2051200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02407e+03 1.19310e+04 2.60775e+01 6.39601e+01 -8.95446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.50164e+04 -1.23893e+05 3.06740e+04 -9.32186e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 8.04507e+00 1.95891e-04 DD step 102564999 load imb.: force 22.3% Step Time Lambda 102565000 2051300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97679e+03 1.21077e+04 1.63405e+01 8.90589e+01 -8.95783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41899e+04 -1.50843e+04 -1.23663e+05 3.07073e+04 -9.29553e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 2.42302e+01 1.98322e-04 DD step 102569999 load imb.: force 21.2% Step Time Lambda 102570000 2051400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00483e+03 1.19824e+04 1.44655e+01 5.65649e+01 -8.93051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43409e+04 -1.49360e+04 -1.23524e+05 3.08338e+04 -9.26899e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 -5.96879e+01 2.00100e-04 DD step 102574999 load imb.: force 23.7% Step Time Lambda 102575000 2051500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26624e+03 1.19582e+04 2.73603e+01 6.18994e+01 -8.93559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42292e+04 -1.52347e+04 -1.23506e+05 3.03976e+04 -9.31084e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 -8.25458e+01 1.91584e-04 DD step 102579999 load imb.: force 21.4% Step Time Lambda 102580000 2051600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14410e+03 1.20495e+04 9.13752e+00 5.44963e+01 -8.96084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40253e+04 -1.50754e+04 -1.23452e+05 3.05759e+04 -9.28760e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 2.62615e+01 1.97685e-04 DD step 102584999 load imb.: force 24.2% Step Time Lambda 102585000 2051700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07858e+03 1.17313e+04 4.80287e+00 5.90221e+01 -8.93421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33717e+04 -1.48243e+04 -1.22664e+05 3.04277e+04 -9.22366e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -6.44052e+01 2.04244e-04 DD step 102589999 load imb.: force 20.1% Step Time Lambda 102590000 2051800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01452e+03 1.17307e+04 9.60373e+00 8.04940e+01 -8.89143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30903e+04 -1.49099e+04 -1.22079e+05 3.02180e+04 -9.18613e+04 Temperature Pressure (bar) Constr. rmsd 2.95959e+02 6.49757e+01 1.84814e-04 DD step 102594999 load imb.: force 21.2% Step Time Lambda 102595000 2051900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90239e+03 1.20739e+04 2.61294e+01 6.29411e+01 -8.89423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39194e+04 -1.51457e+04 -1.22942e+05 3.03736e+04 -9.25684e+04 Temperature Pressure (bar) Constr. rmsd 2.97483e+02 -6.08436e+00 1.92969e-04 DD step 102599999 load imb.: force 22.0% Step Time Lambda 102600000 2052000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09401e+03 1.19426e+04 9.99411e+00 4.25820e+01 -8.88396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41656e+04 -1.49497e+04 -1.22866e+05 3.06659e+04 -9.21997e+04 Temperature Pressure (bar) Constr. rmsd 3.00346e+02 1.59017e+02 1.97348e-04 DD step 102604999 load imb.: force 21.5% Step Time Lambda 102605000 2052100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14355e+03 1.17132e+04 1.46886e+01 5.23959e+01 -8.89875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37613e+04 -1.49622e+04 -1.22787e+05 3.06941e+04 -9.20931e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 -3.77852e+01 2.08612e-04 DD step 102609999 load imb.: force 25.4% Step Time Lambda 102610000 2052200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99709e+03 1.18971e+04 1.81954e+01 5.39570e+01 -8.94649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35680e+04 -1.49719e+04 -1.23039e+05 3.07720e+04 -9.22666e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 -1.88017e+01 1.99094e-04 DD step 102614999 load imb.: force 20.1% Step Time Lambda 102615000 2052300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07228e+03 1.17955e+04 2.31685e+01 5.90309e+01 -8.92986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.49876e+04 -1.23600e+05 3.06924e+04 -9.29078e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 1.32801e+02 1.89028e-04 DD step 102619999 load imb.: force 25.1% Step Time Lambda 102620000 2052400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99449e+03 1.22446e+04 6.73466e+00 5.36762e+01 -8.96907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40851e+04 -1.51437e+04 -1.23620e+05 3.04190e+04 -9.32010e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 -3.38631e+01 1.99676e-04 DD step 102624999 load imb.: force 23.9% Step Time Lambda 102625000 2052500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98574e+03 1.19203e+04 1.00351e+01 7.27648e+01 -8.93973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43169e+04 -1.50878e+04 -1.23813e+05 3.05946e+04 -9.32186e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -2.32162e+01 1.99440e-04 DD step 102629999 load imb.: force 26.2% Step Time Lambda 102630000 2052600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93797e+03 1.20462e+04 1.26992e+01 6.22015e+01 -8.89493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42786e+04 -1.49298e+04 -1.23099e+05 3.07588e+04 -9.23398e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 3.03097e+01 2.17817e-04 DD step 102634999 load imb.: force 20.9% Step Time Lambda 102635000 2052700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07615e+03 1.20900e+04 9.60337e+00 4.28956e+01 -8.90852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40645e+04 -1.50806e+04 -1.23012e+05 3.05166e+04 -9.24950e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 -7.71316e+01 2.08472e-04 DD step 102639999 load imb.: force 22.2% Step Time Lambda 102640000 2052800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96623e+03 1.20865e+04 8.71290e+00 6.42025e+01 -8.95016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40815e+04 -1.50971e+04 -1.23555e+05 3.06819e+04 -9.28726e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 -9.73876e+00 1.88381e-04 DD step 102644999 load imb.: force 25.5% Step Time Lambda 102645000 2052900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84747e+03 1.20386e+04 1.37680e+01 5.09165e+01 -8.87897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37666e+04 -1.50516e+04 -1.22657e+05 3.07002e+04 -9.19569e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -3.23012e+01 1.93817e-04 DD step 102649999 load imb.: force 22.4% Step Time Lambda 102650000 2053000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21440e+03 1.19529e+04 1.59631e+01 6.70355e+01 -8.98213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37547e+04 -1.50102e+04 -1.23336e+05 3.05931e+04 -9.27430e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 1.10895e+02 2.03837e-04 DD step 102654999 load imb.: force 22.8% Step Time Lambda 102655000 2053100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01923e+03 1.17137e+04 8.69649e+00 5.55453e+01 -8.87935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39288e+04 -1.48708e+04 -1.22796e+05 3.05969e+04 -9.21991e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 5.39984e+01 2.05805e-04 DD step 102659999 load imb.: force 22.8% Step Time Lambda 102660000 2053200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98528e+03 1.20476e+04 1.03747e+01 5.84485e+01 -8.87638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48005e+04 -1.51197e+04 -1.23582e+05 3.06023e+04 -9.29799e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 -2.46538e+01 1.95997e-04 DD step 102664999 load imb.: force 21.5% Step Time Lambda 102665000 2053300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13888e+03 1.20395e+04 1.03151e+01 8.02568e+01 -8.91110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43923e+04 -1.51746e+04 -1.23409e+05 3.01613e+04 -9.32478e+04 Temperature Pressure (bar) Constr. rmsd 2.95403e+02 5.21697e+01 1.96167e-04 DD step 102669999 load imb.: force 21.7% Step Time Lambda 102670000 2053400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03029e+03 1.17139e+04 2.16739e+01 4.76863e+01 -8.90222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39750e+04 -1.49360e+04 -1.23120e+05 3.06943e+04 -9.24254e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 -1.27809e+02 1.87850e-04 DD step 102674999 load imb.: force 22.8% Step Time Lambda 102675000 2053500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86944e+03 1.19818e+04 1.04428e+01 6.06879e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38330e+04 -1.48860e+04 -1.22921e+05 2.99149e+04 -9.30062e+04 Temperature Pressure (bar) Constr. rmsd 2.92989e+02 -6.92820e+01 1.92481e-04 DD step 102679999 load imb.: force 23.1% Step Time Lambda 102680000 2053600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16808e+03 1.17896e+04 2.58503e+01 4.74054e+01 -8.92039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40415e+04 -1.50152e+04 -1.23230e+05 3.06561e+04 -9.25736e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 9.96900e+01 2.02914e-04 DD step 102684999 load imb.: force 21.3% Step Time Lambda 102685000 2053700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14264e+03 1.20294e+04 1.76784e+01 6.62969e+01 -8.88815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44970e+04 -1.53251e+04 -1.23448e+05 3.01743e+04 -9.32733e+04 Temperature Pressure (bar) Constr. rmsd 2.95531e+02 -9.45904e+01 2.07153e-04 DD step 102689999 load imb.: force 21.4% Step Time Lambda 102690000 2053800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18527e+03 1.20481e+04 1.80238e+01 6.72688e+01 -8.92766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.51326e+04 -1.23657e+05 3.05229e+04 -9.31344e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 -4.71654e+01 2.01106e-04 DD step 102694999 load imb.: force 20.5% Step Time Lambda 102695000 2053900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98543e+03 1.18670e+04 1.72027e+01 6.66921e+01 -8.93674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41095e+04 -1.50041e+04 -1.23545e+05 3.07830e+04 -9.27618e+04 Temperature Pressure (bar) Constr. rmsd 3.01492e+02 3.60368e+01 1.99716e-04 DD step 102699999 load imb.: force 22.7% Step Time Lambda 102700000 2054000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09421e+03 1.20262e+04 6.01274e+00 5.63897e+01 -8.89646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38321e+04 -1.50935e+04 -1.22707e+05 3.03637e+04 -9.23435e+04 Temperature Pressure (bar) Constr. rmsd 2.97386e+02 1.54714e+02 2.11262e-04 DD step 102704999 load imb.: force 23.5% Step Time Lambda 102705000 2054100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98150e+03 1.16104e+04 2.45388e+01 4.26093e+01 -8.89486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36724e+04 -1.47891e+04 -1.22751e+05 3.02485e+04 -9.25026e+04 Temperature Pressure (bar) Constr. rmsd 2.96257e+02 1.60450e+02 2.05261e-04 DD step 102709999 load imb.: force 20.9% Step Time Lambda 102710000 2054200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82457e+03 1.18324e+04 2.07327e+01 6.70217e+01 -8.90281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35952e+04 -1.48647e+04 -1.22743e+05 3.06972e+04 -9.20461e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -4.94013e+01 1.88709e-04 DD step 102714999 load imb.: force 20.3% Step Time Lambda 102715000 2054300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01760e+03 1.19929e+04 1.09747e+01 4.20374e+01 -8.87210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39346e+04 -1.50359e+04 -1.22628e+05 3.07032e+04 -9.19248e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 1.04822e+02 2.02683e-04 DD step 102719999 load imb.: force 20.9% Step Time Lambda 102720000 2054400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02001e+03 1.16096e+04 1.23057e+01 6.12576e+01 -8.96689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31336e+04 -1.49040e+04 -1.23003e+05 3.05973e+04 -9.24061e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 -3.72725e+01 1.94877e-04 DD step 102724999 load imb.: force 24.4% Step Time Lambda 102725000 2054500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01651e+03 1.18316e+04 2.71422e+01 4.95142e+01 -8.96411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36611e+04 -1.49524e+04 -1.23330e+05 3.08048e+04 -9.25250e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 2.23671e+01 1.96742e-04 DD step 102729999 load imb.: force 23.2% Step Time Lambda 102730000 2054600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11807e+03 1.18428e+04 1.31608e+01 4.99060e+01 -8.88441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39954e+04 -1.50863e+04 -1.22902e+05 3.07140e+04 -9.21879e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -3.41652e+01 1.88744e-04 DD step 102734999 load imb.: force 22.3% Step Time Lambda 102735000 2054700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11433e+03 1.19060e+04 1.85330e+01 5.49023e+01 -8.93777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41619e+04 -1.50832e+04 -1.23529e+05 3.09534e+04 -9.25755e+04 Temperature Pressure (bar) Constr. rmsd 3.03161e+02 5.90157e+01 2.06493e-04 DD step 102739999 load imb.: force 19.2% Step Time Lambda 102740000 2054800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93701e+03 1.21299e+04 3.30199e+01 8.96812e+01 -8.91430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40880e+04 -1.50356e+04 -1.23077e+05 3.07339e+04 -9.23430e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 -1.38613e+01 1.96212e-04 DD step 102744999 load imb.: force 21.0% Step Time Lambda 102745000 2054900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22158e+03 1.18006e+04 1.13497e+01 7.53020e+01 -8.88440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37118e+04 -1.50821e+04 -1.22529e+05 3.09271e+04 -9.16019e+04 Temperature Pressure (bar) Constr. rmsd 3.02904e+02 1.62835e+02 1.96689e-04 DD step 102749999 load imb.: force 24.8% Step Time Lambda 102750000 2055000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95493e+03 1.20188e+04 2.10362e+01 7.12291e+01 -8.97851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42691e+04 -1.51370e+04 -1.24125e+05 3.04868e+04 -9.36384e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 -4.88475e+01 1.91421e-04 DD step 102754999 load imb.: force 21.6% Step Time Lambda 102755000 2055100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98638e+03 1.17754e+04 1.22132e+01 7.87087e+01 -8.92220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34649e+04 -1.49331e+04 -1.22767e+05 3.07619e+04 -9.20054e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 3.60176e+00 2.01685e-04 DD step 102759999 load imb.: force 18.4% Step Time Lambda 102760000 2055200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12640e+03 1.20610e+04 1.59947e+01 6.04632e+01 -8.93509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47006e+04 -1.52023e+04 -1.23990e+05 3.12566e+04 -9.27334e+04 Temperature Pressure (bar) Constr. rmsd 3.06130e+02 -1.67467e+01 2.00227e-04 DD step 102764999 load imb.: force 23.3% Step Time Lambda 102765000 2055300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98305e+03 1.19482e+04 1.12022e+01 5.37335e+01 -8.95194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38081e+04 -1.49499e+04 -1.23281e+05 3.07582e+04 -9.25230e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 -1.12413e+02 2.03238e-04 DD step 102769999 load imb.: force 22.7% Step Time Lambda 102770000 2055400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14822e+03 1.20495e+04 1.97520e+01 6.00014e+01 -8.91649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45333e+04 -1.50326e+04 -1.23453e+05 3.03145e+04 -9.31388e+04 Temperature Pressure (bar) Constr. rmsd 2.96903e+02 3.95035e+01 1.92480e-04 DD step 102774999 load imb.: force 21.9% Step Time Lambda 102775000 2055500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06687e+03 1.18432e+04 1.70532e+01 4.79954e+01 -8.90112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42021e+04 -1.51241e+04 -1.23362e+05 3.01334e+04 -9.32288e+04 Temperature Pressure (bar) Constr. rmsd 2.95129e+02 -1.06323e+02 2.00141e-04 DD step 102779999 load imb.: force 21.7% Step Time Lambda 102780000 2055600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03433e+03 1.15947e+04 1.68014e+01 6.45719e+01 -8.91504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34186e+04 -1.49019e+04 -1.22761e+05 3.06213e+04 -9.21392e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 1.02326e+01 1.97146e-04 DD step 102784999 load imb.: force 23.3% Step Time Lambda 102785000 2055700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10201e+03 1.16980e+04 2.44957e+01 3.39403e+01 -8.94122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45782e+04 -1.49795e+04 -1.24112e+05 3.06699e+04 -9.34416e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 8.17650e+01 1.95229e-04 DD step 102789999 load imb.: force 22.0% Step Time Lambda 102790000 2055800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23783e+03 1.18309e+04 1.70662e+01 4.30124e+01 -8.99204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37173e+04 -1.51813e+04 -1.23690e+05 3.04718e+04 -9.32185e+04 Temperature Pressure (bar) Constr. rmsd 2.98444e+02 -6.43039e+01 1.84807e-04 DD step 102794999 load imb.: force 23.1% Step Time Lambda 102795000 2055900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97488e+03 1.21260e+04 1.91773e+01 4.58276e+01 -8.94347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45629e+04 -1.52411e+04 -1.24073e+05 3.05265e+04 -9.35464e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 2.17317e+01 2.02953e-04 DD step 102799999 load imb.: force 22.0% Step Time Lambda 102800000 2056000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04378e+03 1.17065e+04 2.18677e+01 3.79829e+01 -8.91982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39735e+04 -1.49413e+04 -1.23303e+05 3.07238e+04 -9.25792e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 4.85956e+01 1.98036e-04 DD step 102804999 load imb.: force 21.4% Step Time Lambda 102805000 2056100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09645e+03 1.17384e+04 1.74163e+01 7.07476e+01 -8.93007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39222e+04 -1.48725e+04 -1.23172e+05 3.05163e+04 -9.26561e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 1.36479e+01 2.05505e-04 DD step 102809999 load imb.: force 22.6% Step Time Lambda 102810000 2056200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99541e+03 1.17249e+04 2.00298e+01 6.34190e+01 -8.87792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33465e+04 -1.49020e+04 -1.22224e+05 3.01622e+04 -9.20618e+04 Temperature Pressure (bar) Constr. rmsd 2.95412e+02 -1.03619e+01 1.93021e-04 DD step 102814999 load imb.: force 21.9% Step Time Lambda 102815000 2056300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83845e+03 1.18685e+04 1.40021e+01 6.82804e+01 -8.91798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43763e+04 -1.50153e+04 -1.23782e+05 3.07021e+04 -9.30801e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 1.19294e+02 2.02196e-04 DD step 102819999 load imb.: force 20.0% Step Time Lambda 102820000 2056400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49220e+03 1.16683e+04 1.19698e+01 3.95249e+01 -8.99946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34656e+04 -1.50174e+04 -1.23266e+05 3.02909e+04 -9.29748e+04 Temperature Pressure (bar) Constr. rmsd 2.96672e+02 -1.15479e+00 1.95972e-04 DD step 102824999 load imb.: force 23.4% Step Time Lambda 102825000 2056500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27843e+03 1.17599e+04 1.54561e+01 4.18555e+01 -8.95531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42116e+04 -1.50259e+04 -1.23695e+05 3.02854e+04 -9.34095e+04 Temperature Pressure (bar) Constr. rmsd 2.96619e+02 3.31995e+01 1.98794e-04 DD step 102829999 load imb.: force 22.0% Step Time Lambda 102830000 2056600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93813e+03 1.17578e+04 1.68531e+01 9.25109e+01 -8.90920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38911e+04 -1.50070e+04 -1.23185e+05 3.07547e+04 -9.24302e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 5.41493e+01 1.88835e-04 Writing checkpoint, step 102832270 at Fri Apr 3 23:55:48 2015 DD step 102834999 load imb.: force 20.9% Step Time Lambda 102835000 2056700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05297e+03 1.17956e+04 1.66181e+01 5.08884e+01 -8.94664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36871e+04 -1.48477e+04 -1.23085e+05 3.04469e+04 -9.26382e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 -1.61949e+02 1.93786e-04 DD step 102839999 load imb.: force 19.7% Step Time Lambda 102840000 2056800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08409e+03 1.18529e+04 1.53942e+01 6.66385e+01 -8.96167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33630e+04 -1.49423e+04 -1.22903e+05 3.10897e+04 -9.18133e+04 Temperature Pressure (bar) Constr. rmsd 3.04496e+02 -3.63239e+01 2.02779e-04 DD step 102844999 load imb.: force 21.8% Step Time Lambda 102845000 2056900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06759e+03 1.18826e+04 2.63635e+01 4.83591e+01 -8.94609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44537e+04 -1.50758e+04 -1.23965e+05 3.05846e+04 -9.33809e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 6.34709e+01 1.90999e-04 DD step 102849999 load imb.: force 22.7% Step Time Lambda 102850000 2057000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93964e+03 1.18221e+04 1.31915e+01 5.26036e+01 -8.92437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44325e+04 -1.50506e+04 -1.23899e+05 3.06683e+04 -9.32310e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 8.91570e+00 1.93141e-04 DD step 102854999 load imb.: force 21.8% Step Time Lambda 102855000 2057100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03731e+03 1.16669e+04 8.82172e+00 4.35489e+01 -8.95286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39016e+04 -1.50159e+04 -1.23690e+05 3.06208e+04 -9.30688e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 -1.71368e+01 1.90395e-04 DD step 102859999 load imb.: force 21.5% Step Time Lambda 102860000 2057200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21056e+03 1.20568e+04 9.34464e+00 4.72198e+01 -8.94413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45853e+04 -1.51084e+04 -1.23811e+05 3.03682e+04 -9.34429e+04 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 3.92328e+01 1.89138e-04 DD step 102864999 load imb.: force 23.3% Step Time Lambda 102865000 2057300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11100e+03 1.17364e+04 2.50018e+01 6.11268e+01 -8.96604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39747e+04 -1.48010e+04 -1.23502e+05 3.07430e+04 -9.27595e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 3.63267e+01 1.97232e-04 DD step 102869999 load imb.: force 21.5% Step Time Lambda 102870000 2057400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99614e+03 1.15565e+04 2.55722e+01 5.59129e+01 -8.94142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33419e+04 -1.49555e+04 -1.23077e+05 3.00568e+04 -9.30206e+04 Temperature Pressure (bar) Constr. rmsd 2.94380e+02 -7.09529e+01 1.89881e-04 DD step 102874999 load imb.: force 24.1% Step Time Lambda 102875000 2057500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22272e+03 1.19000e+04 2.38751e+01 5.32124e+01 -8.95760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38796e+04 -1.50611e+04 -1.23317e+05 3.08666e+04 -9.24503e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 7.55487e+01 2.04322e-04 DD step 102879999 load imb.: force 19.8% Step Time Lambda 102880000 2057600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99940e+03 1.21924e+04 1.86682e+01 4.46256e+01 -8.86662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.50377e+04 -1.22975e+05 3.10102e+04 -9.19645e+04 Temperature Pressure (bar) Constr. rmsd 3.03718e+02 2.41646e+01 2.05653e-04 DD step 102884999 load imb.: force 25.7% Step Time Lambda 102885000 2057700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01636e+03 1.19161e+04 1.16486e+01 5.61126e+01 -8.97914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40567e+04 -1.50167e+04 -1.23865e+05 3.04546e+04 -9.34100e+04 Temperature Pressure (bar) Constr. rmsd 2.98275e+02 -2.74157e+01 2.09523e-04 DD step 102889999 load imb.: force 23.9% Step Time Lambda 102890000 2057800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94866e+03 1.21710e+04 1.31030e+01 7.92823e+01 -8.93974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46535e+04 -1.51432e+04 -1.23982e+05 3.11578e+04 -9.28243e+04 Temperature Pressure (bar) Constr. rmsd 3.05163e+02 5.44069e+01 1.87684e-04 DD step 102894999 load imb.: force 19.8% Step Time Lambda 102895000 2057900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93994e+03 1.19823e+04 8.21122e+00 5.19538e+01 -8.97206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42577e+04 -1.50986e+04 -1.24095e+05 3.03048e+04 -9.37897e+04 Temperature Pressure (bar) Constr. rmsd 2.96808e+02 5.97654e+00 1.91525e-04 DD step 102899999 load imb.: force 23.8% Step Time Lambda 102900000 2058000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09962e+03 1.19837e+04 2.57054e+01 7.85155e+01 -8.88924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38164e+04 -1.50470e+04 -1.22568e+05 3.10003e+04 -9.15680e+04 Temperature Pressure (bar) Constr. rmsd 3.03620e+02 -1.79756e+01 2.16224e-04 DD step 102904999 load imb.: force 22.5% Step Time Lambda 102905000 2058100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01429e+03 1.17933e+04 2.33397e+01 5.27590e+01 -8.90750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36831e+04 -1.52220e+04 -1.23096e+05 3.09391e+04 -9.21573e+04 Temperature Pressure (bar) Constr. rmsd 3.03021e+02 4.76608e+01 1.97743e-04 DD step 102909999 load imb.: force 24.4% Step Time Lambda 102910000 2058200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06232e+03 1.17384e+04 3.27512e+01 7.34373e+01 -8.91089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37830e+04 -1.49208e+04 -1.22906e+05 3.08128e+04 -9.20931e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 -6.66518e+01 2.00653e-04 DD step 102914999 load imb.: force 21.0% Step Time Lambda 102915000 2058300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17855e+03 1.20770e+04 2.12285e+01 5.07636e+01 -8.90492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47664e+04 -1.51469e+04 -1.23635e+05 3.04519e+04 -9.31831e+04 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 4.49006e+01 1.90896e-04 DD step 102919999 load imb.: force 21.7% Step Time Lambda 102920000 2058400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08597e+03 1.17515e+04 2.68775e+01 4.66549e+01 -8.88019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35315e+04 -1.50492e+04 -1.22472e+05 3.10764e+04 -9.13951e+04 Temperature Pressure (bar) Constr. rmsd 3.04366e+02 -8.56519e+00 1.98147e-04 DD step 102924999 load imb.: force 22.7% Step Time Lambda 102925000 2058500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01939e+03 1.18794e+04 2.51788e+01 5.57726e+01 -8.96402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37749e+04 -1.49984e+04 -1.23434e+05 3.02729e+04 -9.31608e+04 Temperature Pressure (bar) Constr. rmsd 2.96496e+02 2.81306e+01 2.04319e-04 DD step 102929999 load imb.: force 21.6% Step Time Lambda 102930000 2058600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03490e+03 1.18803e+04 1.13342e+01 6.58659e+01 -8.92266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41595e+04 -1.51155e+04 -1.23509e+05 3.04322e+04 -9.30771e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 4.75558e+01 1.96793e-04 DD step 102934999 load imb.: force 21.0% Step Time Lambda 102935000 2058700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99538e+03 1.18637e+04 1.04909e+01 6.25538e+01 -8.95063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39661e+04 -1.51084e+04 -1.23649e+05 3.08776e+04 -9.27711e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 -7.20682e+01 2.07005e-04 DD step 102939999 load imb.: force 21.3% Step Time Lambda 102940000 2058800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03380e+03 1.18023e+04 2.21511e+01 5.34426e+01 -9.00509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42674e+04 -1.50845e+04 -1.24491e+05 3.06564e+04 -9.38348e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -3.71892e+01 1.99105e-04 DD step 102944999 load imb.: force 23.9% Step Time Lambda 102945000 2058900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13084e+03 1.20229e+04 2.23165e+01 4.98854e+01 -8.94614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41616e+04 -1.51957e+04 -1.23593e+05 3.05894e+04 -9.30032e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 -2.97342e+00 2.00695e-04 DD step 102949999 load imb.: force 21.9% Step Time Lambda 102950000 2059000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13429e+03 1.16462e+04 2.71491e+01 6.15399e+01 -8.95117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34815e+04 -1.49313e+04 -1.23055e+05 3.06089e+04 -9.24463e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 1.21570e+01 1.96562e-04 DD step 102954999 load imb.: force 21.4% Step Time Lambda 102955000 2059100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15475e+03 1.18725e+04 1.85107e+01 7.09826e+01 -8.96965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35699e+04 -1.51034e+04 -1.23253e+05 3.04914e+04 -9.27616e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 1.90095e+01 1.94470e-04 DD step 102959999 load imb.: force 23.0% Step Time Lambda 102960000 2059200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14657e+03 1.20296e+04 9.66203e+00 5.52371e+01 -8.98451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38879e+04 -1.50969e+04 -1.23589e+05 3.01561e+04 -9.34327e+04 Temperature Pressure (bar) Constr. rmsd 2.95352e+02 -3.34131e+01 2.00681e-04 DD step 102964999 load imb.: force 29.7% Step Time Lambda 102965000 2059300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05721e+03 1.18849e+04 1.14333e+01 5.91452e+01 -8.91232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41559e+04 -1.49490e+04 -1.23215e+05 3.02837e+04 -9.29317e+04 Temperature Pressure (bar) Constr. rmsd 2.96602e+02 1.80647e+01 1.87842e-04 DD step 102969999 load imb.: force 22.2% Step Time Lambda 102970000 2059400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07378e+03 1.18345e+04 3.18475e+01 6.95581e+01 -8.91976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37541e+04 -1.50107e+04 -1.22953e+05 2.99898e+04 -9.29629e+04 Temperature Pressure (bar) Constr. rmsd 2.93724e+02 -4.50851e+01 1.86479e-04 DD step 102974999 load imb.: force 21.5% Step Time Lambda 102975000 2059500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95649e+03 1.19732e+04 1.01830e+01 7.71067e+01 -8.92617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39453e+04 -1.49713e+04 -1.23161e+05 3.03276e+04 -9.28338e+04 Temperature Pressure (bar) Constr. rmsd 2.97031e+02 -1.04363e+01 1.84458e-04 DD step 102979999 load imb.: force 22.1% Step Time Lambda 102980000 2059600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97691e+03 1.16970e+04 1.38708e+01 5.58021e+01 -8.91910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37375e+04 -1.49485e+04 -1.23134e+05 3.06677e+04 -9.24658e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 4.00252e+01 1.89592e-04 DD step 102984999 load imb.: force 23.9% Step Time Lambda 102985000 2059700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09116e+03 1.19707e+04 2.66367e+01 6.34268e+01 -8.91216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38887e+04 -1.51465e+04 -1.23005e+05 3.09454e+04 -9.20595e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 3.90634e+01 2.01959e-04 DD step 102989999 load imb.: force 23.5% Step Time Lambda 102990000 2059800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93937e+03 1.19302e+04 1.73474e+01 5.91053e+01 -8.94078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41782e+04 -1.50392e+04 -1.23679e+05 3.08269e+04 -9.28522e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 1.08229e+02 1.94378e-04 DD step 102994999 load imb.: force 18.9% Step Time Lambda 102995000 2059900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02241e+03 1.17591e+04 1.44170e+01 5.81707e+01 -8.94549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40055e+04 -1.49357e+04 -1.23542e+05 3.02478e+04 -9.32942e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 -4.60808e+01 1.95297e-04 DD step 102999999 load imb.: force 27.1% Step Time Lambda 103000000 2060000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01440e+03 1.17632e+04 3.09068e+01 6.83966e+01 -8.96614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38117e+04 -1.49936e+04 -1.23590e+05 3.02546e+04 -9.33353e+04 Temperature Pressure (bar) Constr. rmsd 2.96316e+02 7.72502e+01 1.99841e-04 DD step 103004999 load imb.: force 25.7% Step Time Lambda 103005000 2060100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13148e+03 1.18979e+04 6.53268e+00 5.43912e+01 -8.90526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36973e+04 -1.50470e+04 -1.22707e+05 2.97908e+04 -9.29158e+04 Temperature Pressure (bar) Constr. rmsd 2.91775e+02 1.21974e+01 1.92220e-04 DD step 103009999 load imb.: force 21.5% Step Time Lambda 103010000 2060200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12071e+03 1.18959e+04 2.94208e+01 7.59762e+01 -8.94656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41350e+04 -1.50870e+04 -1.23566e+05 3.13518e+04 -9.22140e+04 Temperature Pressure (bar) Constr. rmsd 3.07063e+02 4.30488e+01 2.03939e-04 DD step 103014999 load imb.: force 22.3% Step Time Lambda 103015000 2060300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00104e+03 1.19813e+04 2.08268e+01 5.51649e+01 -8.89529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44435e+04 -1.50272e+04 -1.23365e+05 3.09030e+04 -9.24622e+04 Temperature Pressure (bar) Constr. rmsd 3.02668e+02 -5.07706e+01 1.98713e-04 DD step 103019999 load imb.: force 20.6% Step Time Lambda 103020000 2060400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03446e+03 1.18551e+04 1.97162e+01 5.90348e+01 -8.95548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45681e+04 -1.50482e+04 -1.24203e+05 3.10145e+04 -9.31884e+04 Temperature Pressure (bar) Constr. rmsd 3.03759e+02 9.32025e+01 2.05178e-04 DD step 103024999 load imb.: force 19.8% Step Time Lambda 103025000 2060500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15269e+03 1.16840e+04 1.04994e+01 6.62754e+01 -8.93439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38554e+04 -1.50923e+04 -1.23378e+05 3.05684e+04 -9.28096e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 -1.73039e+02 1.87469e-04 DD step 103029999 load imb.: force 19.8% Step Time Lambda 103030000 2060600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07687e+03 1.16077e+04 1.72624e+01 6.37970e+01 -8.94394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31377e+04 -1.48283e+04 -1.22640e+05 3.02892e+04 -9.23505e+04 Temperature Pressure (bar) Constr. rmsd 2.96655e+02 3.77811e+01 1.94609e-04 DD step 103034999 load imb.: force 21.0% Step Time Lambda 103035000 2060700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13846e+03 1.17371e+04 2.57928e+01 4.85850e+01 -8.89558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.49834e+04 -1.22865e+05 3.05779e+04 -9.22868e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -5.74259e+01 2.05679e-04 DD step 103039999 load imb.: force 19.6% Step Time Lambda 103040000 2060800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09668e+03 1.21181e+04 1.35019e+01 7.53128e+01 -8.95753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42045e+04 -1.52055e+04 -1.23682e+05 3.07229e+04 -9.29588e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 -3.25858e+01 2.09877e-04 DD step 103044999 load imb.: force 21.4% Step Time Lambda 103045000 2060900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09954e+03 1.20390e+04 2.56323e+01 3.62996e+01 -8.98858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43005e+04 -1.50605e+04 -1.24046e+05 3.05077e+04 -9.35387e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 -1.08075e+01 1.92047e-04 DD step 103049999 load imb.: force 21.8% Step Time Lambda 103050000 2061000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08176e+03 1.19609e+04 1.28348e+01 5.88144e+01 -8.87951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42689e+04 -1.50200e+04 -1.22970e+05 3.06734e+04 -9.22963e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 2.17879e+01 1.95433e-04 DD step 103054999 load imb.: force 19.8% Step Time Lambda 103055000 2061100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09790e+03 1.19475e+04 1.74454e+01 4.68541e+01 -8.91955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40051e+04 -1.50127e+04 -1.23104e+05 3.05576e+04 -9.25460e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 3.95596e+01 1.93461e-04 DD step 103059999 load imb.: force 19.9% Step Time Lambda 103060000 2061200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84170e+03 1.18533e+04 2.50750e+01 5.51758e+01 -8.90762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42371e+04 -1.49857e+04 -1.23524e+05 3.02757e+04 -9.32482e+04 Temperature Pressure (bar) Constr. rmsd 2.96523e+02 -1.44376e+00 1.87467e-04 DD step 103064999 load imb.: force 20.6% Step Time Lambda 103065000 2061300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96501e+03 1.19013e+04 8.39028e+00 6.53427e+01 -8.94659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34004e+04 -1.50218e+04 -1.22948e+05 3.10765e+04 -9.18716e+04 Temperature Pressure (bar) Constr. rmsd 3.04367e+02 7.23433e+01 2.06525e-04 DD step 103069999 load imb.: force 22.7% Step Time Lambda 103070000 2061400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35823e+03 1.18406e+04 1.80734e+01 4.56159e+01 -8.96853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41646e+04 -1.50791e+04 -1.23666e+05 3.10627e+04 -9.26038e+04 Temperature Pressure (bar) Constr. rmsd 3.04231e+02 6.01667e+01 1.93116e-04 DD step 103074999 load imb.: force 22.1% Step Time Lambda 103075000 2061500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91084e+03 1.17859e+04 1.38722e+01 9.10379e+01 -8.90991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40799e+04 -1.49279e+04 -1.23305e+05 3.02920e+04 -9.30133e+04 Temperature Pressure (bar) Constr. rmsd 2.96683e+02 1.03741e+01 1.87857e-04 DD step 103079999 load imb.: force 26.8% Step Time Lambda 103080000 2061600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84418e+03 1.17050e+04 2.81419e+01 7.30164e+01 -8.88382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38769e+04 -1.49710e+04 -1.23036e+05 3.11747e+04 -9.18611e+04 Temperature Pressure (bar) Constr. rmsd 3.05328e+02 -1.93991e+01 2.09692e-04 DD step 103084999 load imb.: force 22.1% Step Time Lambda 103085000 2061700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13741e+03 1.19322e+04 1.56255e+01 7.74277e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34133e+04 -1.51213e+04 -1.22895e+05 3.09205e+04 -9.19743e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 -8.90699e+00 1.94669e-04 DD step 103089999 load imb.: force 22.7% Step Time Lambda 103090000 2061800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94101e+03 1.18325e+04 1.56921e+01 5.52488e+01 -8.93007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41556e+04 -1.49040e+04 -1.23516e+05 3.11051e+04 -9.24107e+04 Temperature Pressure (bar) Constr. rmsd 3.04647e+02 -5.85064e+00 2.02625e-04 DD step 103094999 load imb.: force 23.1% Step Time Lambda 103095000 2061900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00145e+03 1.19797e+04 1.55894e+01 5.01577e+01 -8.85822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44232e+04 -1.51067e+04 -1.23065e+05 3.08783e+04 -9.21869e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 1.67399e+00 1.99549e-04 DD step 103099999 load imb.: force 24.8% Step Time Lambda 103100000 2062000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10205e+03 1.19120e+04 1.71937e+01 6.41495e+01 -8.92766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38552e+04 -1.49851e+04 -1.23022e+05 3.04308e+04 -9.25908e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 -2.63183e-01 1.84169e-04 DD step 103104999 load imb.: force 20.6% Step Time Lambda 103105000 2062100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12416e+03 1.20219e+04 1.56642e+01 8.62009e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48780e+04 -1.51820e+04 -1.23916e+05 3.01951e+04 -9.37211e+04 Temperature Pressure (bar) Constr. rmsd 2.95734e+02 1.10607e+02 1.92353e-04 DD step 103109999 load imb.: force 19.9% Step Time Lambda 103110000 2062200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22735e+03 1.17700e+04 2.06784e+01 6.42604e+01 -8.92362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40673e+04 -1.52154e+04 -1.23437e+05 3.06765e+04 -9.27601e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 1.03249e+02 1.93149e-04 DD step 103114999 load imb.: force 21.6% Step Time Lambda 103115000 2062300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13637e+03 1.17429e+04 1.19621e+01 7.25411e+01 -8.93583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38120e+04 -1.49567e+04 -1.23163e+05 3.05528e+04 -9.26105e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 -4.93495e+01 2.04469e-04 DD step 103119999 load imb.: force 21.2% Step Time Lambda 103120000 2062400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14005e+03 1.18900e+04 1.52717e+01 5.62251e+01 -8.93730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38442e+04 -1.50271e+04 -1.23143e+05 3.05194e+04 -9.26234e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 1.91972e+01 1.92548e-04 DD step 103124999 load imb.: force 18.8% Step Time Lambda 103125000 2062500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16736e+03 1.18040e+04 9.27257e+00 5.87302e+01 -8.88630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44793e+04 -1.49689e+04 -1.23272e+05 3.04385e+04 -9.28334e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 -1.69697e+01 1.97788e-04 DD step 103129999 load imb.: force 23.3% Step Time Lambda 103130000 2062600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10124e+03 1.17995e+04 1.11409e+01 5.62490e+01 -8.94992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40219e+04 -1.51674e+04 -1.23720e+05 3.07191e+04 -9.30012e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 8.87958e+00 1.96444e-04 DD step 103134999 load imb.: force 23.5% Step Time Lambda 103135000 2062700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17109e+03 1.19866e+04 3.12359e+01 3.94096e+01 -8.92064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38796e+04 -1.50192e+04 -1.22877e+05 3.09435e+04 -9.19334e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 -4.02319e+01 1.93663e-04 DD step 103139999 load imb.: force 23.0% Step Time Lambda 103140000 2062800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16272e+03 1.17629e+04 1.85314e+01 4.98371e+01 -8.94461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32548e+04 -1.49120e+04 -1.22619e+05 3.06473e+04 -9.19716e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 -5.25395e+01 1.91723e-04 DD step 103144999 load imb.: force 19.4% Step Time Lambda 103145000 2062900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87402e+03 1.16848e+04 2.08880e+01 5.21933e+01 -8.97953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35778e+04 -1.48529e+04 -1.23594e+05 3.06483e+04 -9.29458e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 -5.50638e+01 2.00485e-04 DD step 103149999 load imb.: force 19.5% Step Time Lambda 103150000 2063000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17166e+03 1.20085e+04 1.55129e+01 5.65541e+01 -8.89977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41597e+04 -1.50820e+04 -1.22987e+05 3.03037e+04 -9.26834e+04 Temperature Pressure (bar) Constr. rmsd 2.96798e+02 -4.19162e+01 2.02194e-04 DD step 103154999 load imb.: force 19.7% Step Time Lambda 103155000 2063100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13259e+03 1.19593e+04 9.90884e+00 8.76558e+01 -8.96041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37971e+04 -1.49550e+04 -1.23167e+05 3.06152e+04 -9.25515e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 -3.69052e+01 1.93024e-04 DD step 103159999 load imb.: force 21.8% Step Time Lambda 103160000 2063200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05259e+03 1.19242e+04 1.33474e+01 5.03215e+01 -8.94790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44817e+04 -1.50659e+04 -1.23986e+05 3.06712e+04 -9.33148e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 6.73950e+01 1.92316e-04 DD step 103164999 load imb.: force 19.5% Step Time Lambda 103165000 2063300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99627e+03 1.20041e+04 1.94524e+01 8.54904e+01 -8.92145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40576e+04 -1.50087e+04 -1.23175e+05 3.04865e+04 -9.26890e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 1.96863e+01 1.97007e-04 DD step 103169999 load imb.: force 21.6% Step Time Lambda 103170000 2063400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01587e+03 1.19624e+04 1.46011e+01 5.08520e+01 -8.88732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46664e+04 -1.49713e+04 -1.23467e+05 3.05433e+04 -9.29237e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 -4.14157e+00 2.03736e-04 DD step 103174999 load imb.: force 23.8% Step Time Lambda 103175000 2063500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12810e+03 1.19965e+04 1.31293e+01 5.58525e+01 -8.90677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44822e+04 -1.49776e+04 -1.23334e+05 3.07546e+04 -9.25793e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 2.40949e+01 1.95507e-04 DD step 103179999 load imb.: force 20.1% Step Time Lambda 103180000 2063600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23684e+03 1.18762e+04 2.93020e+01 7.13848e+01 -8.91130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39472e+04 -1.50290e+04 -1.22876e+05 3.06552e+04 -9.22203e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -1.17986e+02 1.97761e-04 DD step 103184999 load imb.: force 21.2% Step Time Lambda 103185000 2063700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14512e+03 1.18325e+04 1.79771e+01 5.52089e+01 -8.90631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31306e+04 -1.49852e+04 -1.22128e+05 3.07481e+04 -9.13799e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 -3.18696e+00 2.02396e-04 DD step 103189999 load imb.: force 19.5% Step Time Lambda 103190000 2063800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01969e+03 1.21051e+04 2.08937e+01 5.62807e+01 -8.86997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42969e+04 -1.50684e+04 -1.22863e+05 3.01649e+04 -9.26981e+04 Temperature Pressure (bar) Constr. rmsd 2.95439e+02 -9.51331e+01 1.99154e-04 DD step 103194999 load imb.: force 20.4% Step Time Lambda 103195000 2063900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16757e+03 1.20955e+04 1.57982e+01 5.87136e+01 -8.87803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.50574e+04 -1.22938e+05 3.07122e+04 -9.22262e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -1.34807e+01 1.87904e-04 DD step 103199999 load imb.: force 21.0% Step Time Lambda 103200000 2064000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84783e+03 1.18602e+04 1.10400e+01 5.64947e+01 -8.94000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42279e+04 -1.49766e+04 -1.23829e+05 3.11805e+04 -9.26485e+04 Temperature Pressure (bar) Constr. rmsd 3.05385e+02 -6.92166e+00 2.00551e-04 DD step 103204999 load imb.: force 21.9% Step Time Lambda 103205000 2064100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10355e+03 1.19314e+04 9.90205e+00 4.90626e+01 -8.93307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43127e+04 -1.52235e+04 -1.23773e+05 3.01635e+04 -9.36095e+04 Temperature Pressure (bar) Constr. rmsd 2.95425e+02 -1.33806e+01 1.90034e-04 DD step 103209999 load imb.: force 19.7% Step Time Lambda 103210000 2064200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11512e+03 1.17934e+04 1.16542e+01 1.02280e+02 -8.91867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38775e+04 -1.50485e+04 -1.23090e+05 3.08885e+04 -9.22018e+04 Temperature Pressure (bar) Constr. rmsd 3.02525e+02 2.21472e+00 2.02156e-04 DD step 103214999 load imb.: force 21.1% Step Time Lambda 103215000 2064300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10639e+03 1.16211e+04 1.98751e+01 8.37807e+01 -8.91996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42442e+04 -1.50657e+04 -1.23678e+05 3.06531e+04 -9.30252e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 8.94126e+01 1.97526e-04 DD step 103219999 load imb.: force 23.1% Step Time Lambda 103220000 2064400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03728e+03 1.17544e+04 1.85144e+01 6.24214e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41929e+04 -1.50463e+04 -1.23622e+05 3.09093e+04 -9.27125e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 7.97135e+01 2.10725e-04 DD step 103224999 load imb.: force 21.2% Step Time Lambda 103225000 2064500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97713e+03 1.19551e+04 2.03433e+01 6.10726e+01 -8.99998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37450e+04 -1.49938e+04 -1.23725e+05 3.05993e+04 -9.31257e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 1.53584e+01 1.96126e-04 DD step 103229999 load imb.: force 23.8% Step Time Lambda 103230000 2064600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15988e+03 1.19609e+04 1.96232e+01 4.06157e+01 -8.94558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41520e+04 -1.51933e+04 -1.23620e+05 3.04488e+04 -9.31712e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 -9.46629e+00 1.94577e-04 DD step 103234999 load imb.: force 22.4% Step Time Lambda 103235000 2064700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08914e+03 1.17405e+04 2.24699e+01 6.36127e+01 -8.91649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33092e+04 -1.48814e+04 -1.22440e+05 3.07262e+04 -9.17136e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 -1.01094e+00 1.86177e-04 DD step 103239999 load imb.: force 24.0% Step Time Lambda 103240000 2064800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93612e+03 1.18475e+04 2.23417e+01 6.02227e+01 -8.94511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38264e+04 -1.49964e+04 -1.23408e+05 3.07471e+04 -9.26606e+04 Temperature Pressure (bar) Constr. rmsd 3.01141e+02 1.42504e+00 1.98836e-04 DD step 103244999 load imb.: force 22.1% Step Time Lambda 103245000 2064900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03478e+03 1.20562e+04 1.83270e+01 6.41046e+01 -8.88174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40196e+04 -1.50562e+04 -1.22720e+05 3.06278e+04 -9.20919e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 -3.98196e+01 1.99009e-04 DD step 103249999 load imb.: force 23.2% Step Time Lambda 103250000 2065000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08427e+03 1.16355e+04 2.40569e+01 5.70695e+01 -8.95512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32791e+04 -1.49840e+04 -1.23013e+05 3.09150e+04 -9.20984e+04 Temperature Pressure (bar) Constr. rmsd 3.02785e+02 -7.91722e+01 1.93272e-04 DD step 103254999 load imb.: force 20.4% Step Time Lambda 103255000 2065100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13378e+03 1.18118e+04 1.88514e+01 5.49052e+01 -8.94866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38776e+04 -1.49826e+04 -1.23328e+05 3.06640e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 1.45668e+02 1.96410e-04 DD step 103259999 load imb.: force 22.7% Step Time Lambda 103260000 2065200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90754e+03 1.19877e+04 1.72312e+01 6.61135e+01 -8.95092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37952e+04 -1.50417e+04 -1.23367e+05 3.07943e+04 -9.25732e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -1.33130e+02 1.99957e-04 DD step 103264999 load imb.: force 20.6% Step Time Lambda 103265000 2065300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99300e+03 1.17586e+04 2.97722e+01 8.03473e+01 -8.95723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42175e+04 -1.49560e+04 -1.23884e+05 3.04639e+04 -9.34202e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 2.66018e+01 1.93263e-04 DD step 103269999 load imb.: force 21.2% Step Time Lambda 103270000 2065400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03828e+03 1.17363e+04 1.57085e+01 5.78951e+01 -8.91464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36548e+04 -1.49919e+04 -1.22945e+05 3.02796e+04 -9.26653e+04 Temperature Pressure (bar) Constr. rmsd 2.96561e+02 -1.01439e+01 1.87346e-04 DD step 103274999 load imb.: force 23.2% Step Time Lambda 103275000 2065500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09526e+03 1.19027e+04 2.71864e+01 6.46656e+01 -8.86528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.50205e+04 -1.22675e+05 3.09896e+04 -9.16855e+04 Temperature Pressure (bar) Constr. rmsd 3.03515e+02 -3.63941e+01 2.00514e-04 DD step 103279999 load imb.: force 21.2% Step Time Lambda 103280000 2065600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28973e+03 1.18111e+04 2.61620e+01 7.49725e+01 -8.97469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35441e+04 -1.50906e+04 -1.23180e+05 3.06229e+04 -9.25568e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 -1.44711e+00 1.94919e-04 DD step 103284999 load imb.: force 21.2% Step Time Lambda 103285000 2065700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99666e+03 1.20301e+04 2.15854e+01 7.45385e+01 -8.87617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46155e+04 -1.51169e+04 -1.23371e+05 3.08236e+04 -9.25476e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -3.03417e+00 2.04091e-04 Writing checkpoint, step 103289080 at Sat Apr 4 00:10:48 2015 DD step 103289999 load imb.: force 22.9% Step Time Lambda 103290000 2065800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06430e+03 1.20736e+04 3.11449e+01 8.07019e+01 -8.88610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.50381e+04 -1.22989e+05 3.06876e+04 -9.23014e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 6.95106e+01 1.98890e-04 DD step 103294999 load imb.: force 19.6% Step Time Lambda 103295000 2065900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05960e+03 1.20689e+04 2.51316e+01 6.52900e+01 -8.96715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38208e+04 -1.50117e+04 -1.23285e+05 3.11580e+04 -9.21272e+04 Temperature Pressure (bar) Constr. rmsd 3.05165e+02 -8.51762e+01 2.16610e-04 DD step 103299999 load imb.: force 22.0% Step Time Lambda 103300000 2066000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08391e+03 1.18966e+04 9.01746e+00 5.56371e+01 -8.94358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36136e+04 -1.50331e+04 -1.23037e+05 3.06829e+04 -9.23545e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 -2.47875e+01 1.86286e-04 DD step 103304999 load imb.: force 21.5% Step Time Lambda 103305000 2066100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09890e+03 1.17573e+04 1.36888e+01 4.35298e+01 -8.89324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37691e+04 -1.50333e+04 -1.22821e+05 3.05859e+04 -9.22354e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -4.58801e+01 1.92629e-04 DD step 103309999 load imb.: force 25.4% Step Time Lambda 103310000 2066200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08301e+03 1.18115e+04 1.49609e+01 4.90897e+01 -9.01162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39482e+04 -1.48956e+04 -1.24001e+05 3.06400e+04 -9.33615e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 1.28656e+01 2.07616e-04 DD step 103314999 load imb.: force 23.9% Step Time Lambda 103315000 2066300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01808e+03 1.18567e+04 2.17576e+01 3.40486e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.50393e+04 -1.23343e+05 3.08678e+04 -9.24753e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 1.07578e+02 2.09857e-04 DD step 103319999 load imb.: force 21.8% Step Time Lambda 103320000 2066400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99914e+03 1.18502e+04 2.15298e+01 7.22794e+01 -8.93015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.52333e+04 -1.23846e+05 3.03490e+04 -9.34970e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 4.41939e+00 1.93348e-04 DD step 103324999 load imb.: force 25.5% Step Time Lambda 103325000 2066500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19531e+03 1.19708e+04 1.40856e+01 5.58006e+01 -8.86291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40525e+04 -1.50470e+04 -1.22492e+05 3.02281e+04 -9.22644e+04 Temperature Pressure (bar) Constr. rmsd 2.96057e+02 -1.05999e+02 1.94995e-04 DD step 103329999 load imb.: force 21.6% Step Time Lambda 103330000 2066600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07637e+03 1.20315e+04 2.15455e+01 6.07120e+01 -8.93583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45113e+04 -1.51299e+04 -1.23809e+05 3.06876e+04 -9.31218e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 4.19785e+01 1.86099e-04 DD step 103334999 load imb.: force 22.0% Step Time Lambda 103335000 2066700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87671e+03 1.17956e+04 1.92737e+01 5.09499e+01 -8.99496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39192e+04 -1.49926e+04 -1.24119e+05 3.06679e+04 -9.34509e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 -5.44503e+00 1.94034e-04 DD step 103339999 load imb.: force 20.8% Step Time Lambda 103340000 2066800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03708e+03 1.20287e+04 3.08303e+01 7.78189e+01 -8.93988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38267e+04 -1.50781e+04 -1.23129e+05 3.05640e+04 -9.25650e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 -6.56376e+01 2.02073e-04 DD step 103344999 load imb.: force 21.0% Step Time Lambda 103345000 2066900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09805e+03 1.20965e+04 3.01531e+01 5.57467e+01 -8.93425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40979e+04 -1.50058e+04 -1.23166e+05 3.08431e+04 -9.23227e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 -5.95173e+01 1.94950e-04 DD step 103349999 load imb.: force 21.8% Step Time Lambda 103350000 2067000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10750e+03 1.19645e+04 1.84895e+01 8.56730e+01 -8.89190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40233e+04 -1.49470e+04 -1.22713e+05 3.00043e+04 -9.27089e+04 Temperature Pressure (bar) Constr. rmsd 2.93865e+02 -8.91075e+01 1.88077e-04 DD step 103354999 load imb.: force 19.4% Step Time Lambda 103355000 2067100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12179e+03 1.15165e+04 1.38984e+01 5.35334e+01 -8.90985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36684e+04 -1.48603e+04 -1.22921e+05 3.06507e+04 -9.22708e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 6.45362e+01 2.02517e-04 DD step 103359999 load imb.: force 19.9% Step Time Lambda 103360000 2067200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04098e+03 1.17402e+04 1.95231e+01 6.09462e+01 -8.93765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34759e+04 -1.49989e+04 -1.22990e+05 3.05135e+04 -9.24761e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 -9.33288e+00 1.94677e-04 DD step 103364999 load imb.: force 22.8% Step Time Lambda 103365000 2067300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12904e+03 1.19374e+04 1.82712e+01 6.02018e+01 -8.93531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37612e+04 -1.50513e+04 -1.23021e+05 3.07259e+04 -9.22948e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 3.85364e+01 1.98962e-04 DD step 103369999 load imb.: force 22.8% Step Time Lambda 103370000 2067400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31472e+03 1.18344e+04 2.37617e+01 7.35891e+01 -8.88553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43655e+04 -1.50402e+04 -1.23014e+05 3.07052e+04 -9.23092e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 2.26021e+01 1.93968e-04 DD step 103374999 load imb.: force 24.0% Step Time Lambda 103375000 2067500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97630e+03 1.17976e+04 7.58440e+00 4.32581e+01 -8.91598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36311e+04 -1.49089e+04 -1.22875e+05 3.04029e+04 -9.24721e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 1.82284e+01 2.00979e-04 DD step 103379999 load imb.: force 19.0% Step Time Lambda 103380000 2067600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07320e+03 1.17178e+04 2.28874e+01 5.22158e+01 -8.89883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39432e+04 -1.48707e+04 -1.22936e+05 3.04113e+04 -9.25248e+04 Temperature Pressure (bar) Constr. rmsd 2.97851e+02 6.15046e+01 2.03274e-04 DD step 103384999 load imb.: force 21.8% Step Time Lambda 103385000 2067700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10721e+03 1.18960e+04 2.02221e+01 4.34783e+01 -8.97797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31720e+04 -1.50241e+04 -1.22909e+05 3.05721e+04 -9.23368e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -3.07032e+01 1.88263e-04 DD step 103389999 load imb.: force 21.4% Step Time Lambda 103390000 2067800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07749e+03 1.20359e+04 2.03074e+01 6.70836e+01 -8.89195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.49816e+04 -1.22824e+05 3.04130e+04 -9.24115e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 1.73200e+01 2.10234e-04 DD step 103394999 load imb.: force 21.7% Step Time Lambda 103395000 2067900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93974e+03 1.21242e+04 2.47380e+01 7.36117e+01 -8.88895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44252e+04 -1.51801e+04 -1.23332e+05 3.09758e+04 -9.23566e+04 Temperature Pressure (bar) Constr. rmsd 3.03381e+02 -2.93358e+01 1.96737e-04 DD step 103399999 load imb.: force 20.6% Step Time Lambda 103400000 2068000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00732e+03 1.18242e+04 9.91358e+00 8.67719e+01 -8.90903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35108e+04 -1.49267e+04 -1.22600e+05 3.08574e+04 -9.17422e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 3.97011e+01 1.97373e-04 DD step 103404999 load imb.: force 20.7% Step Time Lambda 103405000 2068100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22944e+03 1.18055e+04 2.59246e+01 7.11537e+01 -8.91410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43517e+04 -1.52987e+04 -1.23659e+05 3.05391e+04 -9.31204e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -5.96372e+01 2.00830e-04 DD step 103409999 load imb.: force 20.9% Step Time Lambda 103410000 2068200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27657e+03 1.19357e+04 3.00751e+01 4.94290e+01 -8.89492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35848e+04 -1.50753e+04 -1.22318e+05 3.00734e+04 -9.22442e+04 Temperature Pressure (bar) Constr. rmsd 2.94542e+02 -3.36241e+01 1.82333e-04 DD step 103414999 load imb.: force 21.9% Step Time Lambda 103415000 2068300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01405e+03 1.19133e+04 1.91856e+01 5.58484e+01 -8.93786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.49761e+04 -1.23267e+05 3.02718e+04 -9.29950e+04 Temperature Pressure (bar) Constr. rmsd 2.96486e+02 5.54750e+01 1.91168e-04 DD step 103419999 load imb.: force 21.6% Step Time Lambda 103420000 2068400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09658e+03 1.18666e+04 1.69188e+01 9.43357e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37218e+04 -1.50066e+04 -1.23047e+05 3.07923e+04 -9.22551e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 6.45109e+01 2.06220e-04 DD step 103424999 load imb.: force 21.6% Step Time Lambda 103425000 2068500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04244e+03 1.19407e+04 1.70996e+01 6.14690e+01 -8.95808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40625e+04 -1.50034e+04 -1.23585e+05 3.06074e+04 -9.29777e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 1.14422e+01 1.96333e-04 DD step 103429999 load imb.: force 20.2% Step Time Lambda 103430000 2068600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20151e+03 1.19071e+04 1.52283e+01 5.17890e+01 -8.93085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34820e+04 -1.50394e+04 -1.22654e+05 3.05511e+04 -9.21032e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -8.95621e+01 2.01626e-04 DD step 103434999 load imb.: force 19.7% Step Time Lambda 103435000 2068700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84160e+03 1.17577e+04 2.74763e+01 7.31957e+01 -8.92473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39544e+04 -1.49332e+04 -1.23435e+05 3.02465e+04 -9.31884e+04 Temperature Pressure (bar) Constr. rmsd 2.96238e+02 6.70205e+00 1.82920e-04 DD step 103439999 load imb.: force 25.1% Step Time Lambda 103440000 2068800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05426e+03 1.19365e+04 1.68543e+01 5.90447e+01 -8.91875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37085e+04 -1.50979e+04 -1.22927e+05 3.08391e+04 -9.20881e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 4.72437e+01 1.91602e-04 DD step 103444999 load imb.: force 18.2% Step Time Lambda 103445000 2068900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08344e+03 1.18674e+04 1.10858e+01 6.63100e+01 -8.89811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38322e+04 -1.49419e+04 -1.22727e+05 3.05454e+04 -9.21814e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 -4.30277e+00 2.04668e-04 DD step 103449999 load imb.: force 21.2% Step Time Lambda 103450000 2069000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02025e+03 1.17943e+04 1.04788e+01 3.91565e+01 -8.95016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43458e+04 -1.49897e+04 -1.23973e+05 3.10213e+04 -9.29516e+04 Temperature Pressure (bar) Constr. rmsd 3.03826e+02 7.76642e+01 2.07129e-04 DD step 103454999 load imb.: force 22.2% Step Time Lambda 103455000 2069100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14165e+03 1.19699e+04 1.87981e+01 5.30999e+01 -8.93652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34388e+04 -1.50876e+04 -1.22708e+05 3.06463e+04 -9.20619e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 4.23364e+01 2.07534e-04 DD step 103459999 load imb.: force 22.0% Step Time Lambda 103460000 2069200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01495e+03 1.20296e+04 8.92932e+00 8.73060e+01 -8.98640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37488e+04 -1.49572e+04 -1.23429e+05 3.10929e+04 -9.23364e+04 Temperature Pressure (bar) Constr. rmsd 3.04527e+02 -6.54990e+01 1.94066e-04 DD step 103464999 load imb.: force 21.6% Step Time Lambda 103465000 2069300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12424e+03 1.16881e+04 1.23208e+01 6.67313e+01 -8.94818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38097e+04 -1.50680e+04 -1.23468e+05 3.09074e+04 -9.25607e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 3.79304e+01 1.98630e-04 DD step 103469999 load imb.: force 20.9% Step Time Lambda 103470000 2069400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07494e+03 1.20983e+04 1.42357e+01 5.51216e+01 -8.93268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43147e+04 -1.49308e+04 -1.23330e+05 3.10723e+04 -9.22574e+04 Temperature Pressure (bar) Constr. rmsd 3.04326e+02 -3.08243e+01 2.00785e-04 DD step 103474999 load imb.: force 20.3% Step Time Lambda 103475000 2069500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21592e+03 1.19360e+04 1.01572e+01 4.28160e+01 -8.89161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34288e+04 -1.49571e+04 -1.22097e+05 3.02381e+04 -9.18590e+04 Temperature Pressure (bar) Constr. rmsd 2.96155e+02 -2.97791e+01 1.97817e-04 DD step 103479999 load imb.: force 20.8% Step Time Lambda 103480000 2069600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92274e+03 1.21665e+04 2.21144e+01 4.65299e+01 -8.88058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48444e+04 -1.50953e+04 -1.23588e+05 3.03143e+04 -9.32733e+04 Temperature Pressure (bar) Constr. rmsd 2.96902e+02 -3.68447e+01 1.99450e-04 DD step 103484999 load imb.: force 21.4% Step Time Lambda 103485000 2069700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17484e+03 1.17184e+04 2.17678e+01 8.32768e+01 -8.93274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41289e+04 -1.50064e+04 -1.23464e+05 3.07968e+04 -9.26675e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 1.80084e+01 1.96604e-04 DD step 103489999 load imb.: force 23.3% Step Time Lambda 103490000 2069800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09349e+03 1.19222e+04 1.81418e+01 7.04481e+01 -8.89079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36049e+04 -1.51194e+04 -1.22528e+05 3.07486e+04 -9.17794e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 -3.79961e+01 2.07637e-04 DD step 103494999 load imb.: force 20.6% Step Time Lambda 103495000 2069900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27176e+03 1.19427e+04 2.35207e+01 5.31467e+01 -8.98806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43359e+04 -1.51942e+04 -1.24120e+05 3.06124e+04 -9.35072e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 3.02697e+01 1.93947e-04 DD step 103499999 load imb.: force 20.8% Step Time Lambda 103500000 2070000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05064e+03 1.20765e+04 1.19794e+01 5.04196e+01 -8.90531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.51571e+04 -1.23606e+05 3.03944e+04 -9.32113e+04 Temperature Pressure (bar) Constr. rmsd 2.97686e+02 7.99744e+00 1.96350e-04 DD step 103504999 load imb.: force 24.0% Step Time Lambda 103505000 2070100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85550e+03 1.20722e+04 8.45633e+00 6.72282e+01 -8.87481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43354e+04 -1.49723e+04 -1.23052e+05 3.04793e+04 -9.25731e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 5.17284e+01 2.01864e-04 DD step 103509999 load imb.: force 21.8% Step Time Lambda 103510000 2070200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11452e+03 1.19719e+04 9.57730e+00 5.20260e+01 -8.94249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41424e+04 -1.49898e+04 -1.23409e+05 3.02329e+04 -9.31762e+04 Temperature Pressure (bar) Constr. rmsd 2.96105e+02 1.73830e+00 1.88046e-04 DD step 103514999 load imb.: force 21.3% Step Time Lambda 103515000 2070300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02227e+03 1.17878e+04 2.24071e+01 6.71582e+01 -8.90980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35648e+04 -1.50140e+04 -1.22777e+05 3.12877e+04 -9.14894e+04 Temperature Pressure (bar) Constr. rmsd 3.06435e+02 -6.10719e+01 1.86722e-04 DD step 103519999 load imb.: force 20.2% Step Time Lambda 103520000 2070400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14447e+03 1.20780e+04 1.15495e+01 6.54896e+01 -8.95472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38529e+04 -1.51854e+04 -1.23286e+05 3.05853e+04 -9.27006e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 2.72997e+01 1.94714e-04 DD step 103524999 load imb.: force 19.9% Step Time Lambda 103525000 2070500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12049e+03 1.17245e+04 4.17694e+01 7.48847e+01 -8.98366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37627e+04 -1.49679e+04 -1.23605e+05 3.09219e+04 -9.26836e+04 Temperature Pressure (bar) Constr. rmsd 3.02853e+02 3.13000e+00 1.86152e-04 DD step 103529999 load imb.: force 23.6% Step Time Lambda 103530000 2070600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01562e+03 1.20332e+04 1.05645e+01 5.66082e+01 -8.91525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42031e+04 -1.50224e+04 -1.23262e+05 3.04993e+04 -9.27628e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 3.29341e+01 2.00094e-04 DD step 103534999 load imb.: force 25.2% Step Time Lambda 103535000 2070700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03747e+03 1.17884e+04 1.23444e+01 4.10673e+01 -8.95031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29220e+04 -1.49275e+04 -1.22473e+05 3.04855e+04 -9.19879e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 -4.25742e+01 1.85488e-04 DD step 103539999 load imb.: force 21.4% Step Time Lambda 103540000 2070800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10677e+03 1.16591e+04 6.40492e+00 6.51120e+01 -8.99474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34429e+04 -1.50094e+04 -1.23562e+05 3.04532e+04 -9.31091e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 -3.84741e+01 1.91083e-04 DD step 103544999 load imb.: force 25.6% Step Time Lambda 103545000 2070900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01396e+03 1.21671e+04 2.77800e+01 6.45918e+01 -8.87034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45607e+04 -1.50982e+04 -1.23089e+05 3.08931e+04 -9.21958e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 6.36936e+01 1.94678e-04 DD step 103549999 load imb.: force 20.3% Step Time Lambda 103550000 2071000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96082e+03 1.17010e+04 9.30020e+00 7.70936e+01 -8.91517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37102e+04 -1.50094e+04 -1.23123e+05 3.07090e+04 -9.24141e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 -3.03981e+01 1.89526e-04 DD step 103554999 load imb.: force 23.6% Step Time Lambda 103555000 2071100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26727e+03 1.19673e+04 2.01000e+01 5.05540e+01 -8.96644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42869e+04 -1.51918e+04 -1.23838e+05 3.10022e+04 -9.28357e+04 Temperature Pressure (bar) Constr. rmsd 3.03639e+02 6.24969e+01 1.87964e-04 DD step 103559999 load imb.: force 19.5% Step Time Lambda 103560000 2071200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31177e+03 1.17206e+04 1.64889e+01 6.32319e+01 -8.94080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38174e+04 -1.49473e+04 -1.23061e+05 3.03498e+04 -9.27108e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 -1.28773e+00 1.86787e-04 DD step 103564999 load imb.: force 23.3% Step Time Lambda 103565000 2071300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34200e+03 1.19283e+04 2.20843e+01 7.07542e+01 -9.00733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39473e+04 -1.52237e+04 -1.23881e+05 3.12138e+04 -9.26674e+04 Temperature Pressure (bar) Constr. rmsd 3.05711e+02 7.30393e+00 2.03733e-04 DD step 103569999 load imb.: force 24.0% Step Time Lambda 103570000 2071400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02254e+03 1.17808e+04 2.74614e+01 6.53795e+01 -8.91157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38751e+04 -1.51194e+04 -1.23214e+05 3.07132e+04 -9.25008e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -2.45147e+01 2.12800e-04 DD step 103574999 load imb.: force 19.6% Step Time Lambda 103575000 2071500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95761e+03 1.21018e+04 1.45742e+01 7.73597e+01 -8.92608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45991e+04 -1.50018e+04 -1.23710e+05 3.08105e+04 -9.28998e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 -1.46764e+00 2.02211e-04 DD step 103579999 load imb.: force 21.0% Step Time Lambda 103580000 2071600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15620e+03 1.19893e+04 1.40241e+01 7.52546e+01 -8.95346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40138e+04 -1.51899e+04 -1.23504e+05 3.07074e+04 -9.27962e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 -2.90196e+01 2.01584e-04 DD step 103584999 load imb.: force 22.3% Step Time Lambda 103585000 2071700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11297e+03 1.21128e+04 1.37694e+01 5.67762e+01 -8.96812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.50993e+04 -1.23689e+05 3.01536e+04 -9.35357e+04 Temperature Pressure (bar) Constr. rmsd 2.95327e+02 -1.82017e+01 1.88300e-04 DD step 103589999 load imb.: force 21.4% Step Time Lambda 103590000 2071800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28769e+03 1.17544e+04 5.85158e+00 6.19571e+01 -8.93779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41086e+04 -1.52458e+04 -1.23622e+05 3.03774e+04 -9.32450e+04 Temperature Pressure (bar) Constr. rmsd 2.97520e+02 -3.29167e+01 1.93031e-04 DD step 103594999 load imb.: force 20.9% Step Time Lambda 103595000 2071900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01324e+03 1.17771e+04 1.40925e+01 6.92308e+01 -9.01084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37158e+04 -1.48982e+04 -1.23849e+05 3.11201e+04 -9.27287e+04 Temperature Pressure (bar) Constr. rmsd 3.04793e+02 -9.11734e+00 2.03226e-04 DD step 103599999 load imb.: force 26.6% Step Time Lambda 103600000 2072000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26646e+03 1.19693e+04 1.70410e+01 4.56265e+01 -8.95972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38849e+04 -1.50033e+04 -1.23187e+05 3.00651e+04 -9.31218e+04 Temperature Pressure (bar) Constr. rmsd 2.94461e+02 -8.67814e+01 1.89391e-04 DD step 103604999 load imb.: force 22.6% Step Time Lambda 103605000 2072100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16017e+03 1.19234e+04 1.01173e+01 5.99534e+01 -8.92885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36674e+04 -1.51450e+04 -1.22947e+05 3.03059e+04 -9.26414e+04 Temperature Pressure (bar) Constr. rmsd 2.96819e+02 -5.27760e+01 1.94774e-04 DD step 103609999 load imb.: force 23.7% Step Time Lambda 103610000 2072200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12457e+03 1.20208e+04 1.36316e+01 6.81468e+01 -8.92392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43683e+04 -1.52806e+04 -1.23661e+05 3.04088e+04 -9.32522e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 6.60020e+01 2.03960e-04 DD step 103614999 load imb.: force 21.9% Step Time Lambda 103615000 2072300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10426e+03 1.18675e+04 1.33006e+01 3.80671e+01 -8.95420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37049e+04 -1.49607e+04 -1.23184e+05 3.04538e+04 -9.27306e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 -1.67268e-01 1.86136e-04 DD step 103619999 load imb.: force 22.4% Step Time Lambda 103620000 2072400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21043e+03 1.20636e+04 1.03553e+01 6.04531e+01 -8.98090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42549e+04 -1.51574e+04 -1.23876e+05 3.09405e+04 -9.29359e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 2.77734e+01 2.02420e-04 DD step 103624999 load imb.: force 23.0% Step Time Lambda 103625000 2072500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09083e+03 1.21308e+04 1.20417e+01 5.90654e+01 -8.96852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39554e+04 -1.50644e+04 -1.23412e+05 3.08176e+04 -9.25946e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 -7.13343e+00 2.12004e-04 DD step 103629999 load imb.: force 21.2% Step Time Lambda 103630000 2072600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19121e+03 1.19304e+04 1.56303e+01 5.05765e+01 -8.93312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39017e+04 -1.49899e+04 -1.23035e+05 3.07741e+04 -9.22608e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 2.42812e+01 1.96507e-04 DD step 103634999 load imb.: force 23.2% Step Time Lambda 103635000 2072700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04094e+03 1.16796e+04 1.72710e+01 3.86602e+01 -8.96246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30610e+04 -1.48652e+04 -1.22774e+05 3.05781e+04 -9.21962e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 -7.02411e+01 1.87499e-04 DD step 103639999 load imb.: force 21.0% Step Time Lambda 103640000 2072800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09887e+03 1.20325e+04 1.47499e+01 5.15986e+01 -8.93846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46572e+04 -1.52393e+04 -1.24083e+05 3.09244e+04 -9.31591e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 -6.54167e+01 2.04501e-04 DD step 103644999 load imb.: force 23.7% Step Time Lambda 103645000 2072900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19810e+03 1.16558e+04 1.89332e+01 7.31607e+01 -8.94130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38504e+04 -1.51064e+04 -1.23424e+05 3.04604e+04 -9.29635e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 1.92324e+01 1.87409e-04 DD step 103649999 load imb.: force 22.3% Step Time Lambda 103650000 2073000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10637e+03 1.16542e+04 1.08560e+01 4.95215e+01 -8.86862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38175e+04 -1.49493e+04 -1.22632e+05 3.04857e+04 -9.21464e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 3.98614e+01 1.95896e-04 DD step 103654999 load imb.: force 20.5% Step Time Lambda 103655000 2073100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90499e+03 1.19912e+04 1.84777e+01 6.85467e+01 -8.87321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40822e+04 -1.49644e+04 -1.22796e+05 3.00458e+04 -9.27497e+04 Temperature Pressure (bar) Constr. rmsd 2.94272e+02 7.10307e+01 1.95090e-04 DD step 103659999 load imb.: force 22.7% Step Time Lambda 103660000 2073200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17620e+03 1.18636e+04 1.23707e+01 4.22519e+01 -8.92476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39046e+04 -1.49814e+04 -1.23039e+05 3.08758e+04 -9.21635e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 -4.24715e+01 1.89268e-04 DD step 103664999 load imb.: force 23.4% Step Time Lambda 103665000 2073300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11905e+03 1.20527e+04 1.73020e+01 5.22931e+01 -8.92584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44232e+04 -1.51550e+04 -1.23595e+05 3.09571e+04 -9.26382e+04 Temperature Pressure (bar) Constr. rmsd 3.03197e+02 1.00515e+02 2.03414e-04 DD step 103669999 load imb.: force 21.5% Step Time Lambda 103670000 2073400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85462e+03 1.19712e+04 1.88298e+01 6.11015e+01 -8.94290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38893e+04 -1.51036e+04 -1.23516e+05 3.04486e+04 -9.30676e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 -1.57954e+02 2.08093e-04 DD step 103674999 load imb.: force 21.3% Step Time Lambda 103675000 2073500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02449e+03 1.19330e+04 1.79735e+01 7.41440e+01 -8.94745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33332e+04 -1.49421e+04 -1.22700e+05 3.08836e+04 -9.18165e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 -6.63951e+01 1.98241e-04 DD step 103679999 load imb.: force 24.3% Step Time Lambda 103680000 2073600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04755e+03 1.20781e+04 2.66737e+01 4.86557e+01 -8.93044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41050e+04 -1.51086e+04 -1.23317e+05 3.06678e+04 -9.26494e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 6.40368e+00 2.00627e-04 DD step 103684999 load imb.: force 23.0% Step Time Lambda 103685000 2073700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28516e+03 1.16632e+04 1.25735e+01 4.27220e+01 -8.89267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37266e+04 -1.50399e+04 -1.22690e+05 3.05992e+04 -9.20904e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 2.31985e+01 2.00293e-04 DD step 103689999 load imb.: force 23.6% Step Time Lambda 103690000 2073800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01050e+03 1.21924e+04 5.19354e+00 5.23217e+01 -8.90271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39066e+04 -1.50691e+04 -1.22742e+05 3.09500e+04 -9.17925e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 -1.84052e+01 2.06597e-04 DD step 103694999 load imb.: force 22.8% Step Time Lambda 103695000 2073900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05631e+03 1.19295e+04 1.91001e+01 4.49016e+01 -8.95736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42761e+04 -1.51901e+04 -1.23990e+05 3.09226e+04 -9.30675e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 -2.36620e+01 1.94258e-04 DD step 103699999 load imb.: force 20.8% Step Time Lambda 103700000 2074000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24358e+03 1.18711e+04 1.27537e+01 7.91718e+01 -8.86356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36014e+04 -1.48894e+04 -1.21920e+05 3.05439e+04 -9.13759e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -4.42818e+01 1.82768e-04 DD step 103704999 load imb.: force 21.7% Step Time Lambda 103705000 2074100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16731e+03 1.21721e+04 1.18091e+01 6.25507e+01 -8.88048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44374e+04 -1.50512e+04 -1.22880e+05 3.09321e+04 -9.19476e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 -2.39094e+01 1.99536e-04 DD step 103709999 load imb.: force 22.3% Step Time Lambda 103710000 2074200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15933e+03 1.20780e+04 1.35523e+01 5.60475e+01 -8.92576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44936e+04 -1.51966e+04 -1.23641e+05 3.06558e+04 -9.29852e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 8.38878e+01 1.95911e-04 DD step 103714999 load imb.: force 22.4% Step Time Lambda 103715000 2074300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04430e+03 1.19382e+04 1.71388e+01 8.22273e+01 -8.87276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35213e+04 -1.49695e+04 -1.22137e+05 3.08874e+04 -9.12491e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 -1.01171e+02 1.98480e-04 DD step 103719999 load imb.: force 21.4% Step Time Lambda 103720000 2074400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05059e+03 1.18365e+04 2.94750e+01 6.27835e+01 -8.95725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43774e+04 -1.49236e+04 -1.23894e+05 3.07233e+04 -9.31709e+04 Temperature Pressure (bar) Constr. rmsd 3.00908e+02 -8.21867e+01 1.98368e-04 DD step 103724999 load imb.: force 20.8% Step Time Lambda 103725000 2074500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11859e+03 1.18676e+04 2.07455e+01 6.12636e+01 -8.88624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38646e+04 -1.50505e+04 -1.22709e+05 3.02567e+04 -9.24527e+04 Temperature Pressure (bar) Constr. rmsd 2.96338e+02 -1.10541e+02 1.90349e-04 DD step 103729999 load imb.: force 21.2% Step Time Lambda 103730000 2074600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95453e+03 1.18932e+04 1.21940e+01 4.34381e+01 -8.85838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38638e+04 -1.49924e+04 -1.22537e+05 3.05878e+04 -9.19488e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 3.74372e+01 1.86341e-04 DD step 103734999 load imb.: force 21.8% Step Time Lambda 103735000 2074700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22353e+03 1.19503e+04 1.77314e+01 7.47483e+01 -8.97063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37119e+04 -1.50349e+04 -1.23187e+05 3.06209e+04 -9.25659e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 -5.32569e+01 2.04052e-04 DD step 103739999 load imb.: force 20.3% Step Time Lambda 103740000 2074800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14806e+03 1.20938e+04 2.43067e+01 8.58558e+01 -8.98954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45958e+04 -1.50926e+04 -1.24232e+05 3.01916e+04 -9.40402e+04 Temperature Pressure (bar) Constr. rmsd 2.95700e+02 1.70188e+01 1.85304e-04 Writing checkpoint, step 103744270 at Sat Apr 4 00:25:48 2015 DD step 103744999 load imb.: force 20.6% Step Time Lambda 103745000 2074900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86561e+03 1.18804e+04 1.83810e+01 6.50863e+01 -8.88878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39013e+04 -1.48660e+04 -1.22826e+05 3.07539e+04 -9.20717e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 4.02681e+01 2.00594e-04 DD step 103749999 load imb.: force 22.2% Step Time Lambda 103750000 2075000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98289e+03 1.16546e+04 1.80011e+01 6.50838e+01 -8.89340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39343e+04 -1.47309e+04 -1.22879e+05 3.10701e+04 -9.18086e+04 Temperature Pressure (bar) Constr. rmsd 3.04303e+02 1.60004e+02 1.94862e-04 DD step 103754999 load imb.: force 21.8% Step Time Lambda 103755000 2075100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85350e+03 1.18247e+04 2.66582e+01 5.63918e+01 -8.95644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37710e+04 -1.48977e+04 -1.23472e+05 3.08291e+04 -9.26427e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 7.21070e+01 2.01609e-04 DD step 103759999 load imb.: force 21.6% Step Time Lambda 103760000 2075200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01117e+03 1.17531e+04 2.19901e+01 7.55093e+01 -8.92642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35143e+04 -1.49468e+04 -1.22864e+05 3.05569e+04 -9.23067e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 5.55966e+01 1.93659e-04 DD step 103764999 load imb.: force 21.0% Step Time Lambda 103765000 2075300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09171e+03 1.18462e+04 1.23705e+01 7.30504e+01 -8.95716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35763e+04 -1.49295e+04 -1.23054e+05 3.09052e+04 -9.21489e+04 Temperature Pressure (bar) Constr. rmsd 3.02689e+02 6.17878e+00 1.92221e-04 DD step 103769999 load imb.: force 20.7% Step Time Lambda 103770000 2075400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25993e+03 1.19717e+04 1.15132e+01 4.93883e+01 -8.99042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39985e+04 -1.49937e+04 -1.23604e+05 3.04233e+04 -9.31806e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 1.49737e+01 1.98785e-04 DD step 103774999 load imb.: force 21.4% Step Time Lambda 103775000 2075500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01433e+03 1.16478e+04 1.19024e+01 6.26635e+01 -8.89346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37961e+04 -1.49692e+04 -1.22963e+05 3.04729e+04 -9.24902e+04 Temperature Pressure (bar) Constr. rmsd 2.98455e+02 1.63494e+01 1.96168e-04 DD step 103779999 load imb.: force 23.0% Step Time Lambda 103780000 2075600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02254e+03 1.17217e+04 7.67529e+00 6.63279e+01 -8.98234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35851e+04 -1.49865e+04 -1.23577e+05 3.09182e+04 -9.26586e+04 Temperature Pressure (bar) Constr. rmsd 3.02816e+02 6.03867e+00 1.88146e-04 DD step 103784999 load imb.: force 23.1% Step Time Lambda 103785000 2075700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10475e+03 1.17623e+04 1.51326e+01 6.55939e+01 -8.88457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38577e+04 -1.51102e+04 -1.22866e+05 3.10334e+04 -9.18324e+04 Temperature Pressure (bar) Constr. rmsd 3.03944e+02 -3.71194e+01 2.04531e-04 DD step 103789999 load imb.: force 20.0% Step Time Lambda 103790000 2075800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94235e+03 1.18045e+04 1.39533e+01 6.52660e+01 -8.92834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39042e+04 -1.49980e+04 -1.23360e+05 3.01579e+04 -9.32016e+04 Temperature Pressure (bar) Constr. rmsd 2.95370e+02 -9.35756e+00 1.80798e-04 DD step 103794999 load imb.: force 24.8% Step Time Lambda 103795000 2075900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03262e+03 1.15816e+04 1.57225e+01 5.32519e+01 -8.94116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35101e+04 -1.48853e+04 -1.23124e+05 3.05400e+04 -9.25839e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 3.44737e+01 1.94251e-04 DD step 103799999 load imb.: force 19.0% Step Time Lambda 103800000 2076000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08422e+03 1.21781e+04 1.17326e+01 4.86073e+01 -8.95149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.52157e+04 -1.23875e+05 3.05915e+04 -9.32830e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 -6.79424e+01 1.98696e-04 DD step 103804999 load imb.: force 20.1% Step Time Lambda 103805000 2076100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01878e+03 1.18045e+04 1.98713e+01 4.72947e+01 -8.93375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41153e+04 -1.50212e+04 -1.23584e+05 3.09691e+04 -9.26145e+04 Temperature Pressure (bar) Constr. rmsd 3.03315e+02 6.29753e+01 2.15762e-04 DD step 103809999 load imb.: force 21.1% Step Time Lambda 103810000 2076200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92064e+03 1.19827e+04 1.67409e+01 7.48622e+01 -8.90528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43826e+04 -1.49578e+04 -1.23398e+05 3.07997e+04 -9.25986e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 -5.75815e+00 2.07352e-04 DD step 103814999 load imb.: force 25.4% Step Time Lambda 103815000 2076300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14724e+03 1.16363e+04 1.83967e+01 5.15408e+01 -8.95346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37332e+04 -1.49838e+04 -1.23398e+05 3.09493e+04 -9.24489e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 4.43930e+00 1.95949e-04 DD step 103819999 load imb.: force 21.7% Step Time Lambda 103820000 2076400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07462e+03 1.19910e+04 1.94584e+01 6.02688e+01 -8.94669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43175e+04 -1.51383e+04 -1.23777e+05 3.07335e+04 -9.30438e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 7.53066e+00 2.01724e-04 DD step 103824999 load imb.: force 22.7% Step Time Lambda 103825000 2076500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06462e+03 1.18495e+04 1.43076e+01 5.02503e+01 -8.94988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38916e+04 -1.51084e+04 -1.23520e+05 3.03214e+04 -9.31987e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 2.21329e+01 1.96340e-04 DD step 103829999 load imb.: force 20.6% Step Time Lambda 103830000 2076600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24091e+03 1.18362e+04 1.85730e+01 6.31211e+01 -8.94194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.50775e+04 -1.23506e+05 3.05423e+04 -9.29642e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 1.25630e+01 1.93481e-04 DD step 103834999 load imb.: force 22.4% Step Time Lambda 103835000 2076700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05339e+03 1.18905e+04 4.74049e+00 5.51218e+01 -8.90126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37313e+04 -1.48484e+04 -1.22589e+05 3.08841e+04 -9.17045e+04 Temperature Pressure (bar) Constr. rmsd 3.02482e+02 9.19821e+00 1.98843e-04 DD step 103839999 load imb.: force 22.8% Step Time Lambda 103840000 2076800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28060e+03 1.21345e+04 1.65540e+01 3.75812e+01 -8.97253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50700e+04 -1.52444e+04 -1.24570e+05 3.09455e+04 -9.36249e+04 Temperature Pressure (bar) Constr. rmsd 3.03084e+02 1.39432e+02 2.15870e-04 DD step 103844999 load imb.: force 25.1% Step Time Lambda 103845000 2076900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20555e+03 1.17035e+04 1.84088e+01 6.09793e+01 -8.92267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33384e+04 -1.49678e+04 -1.22544e+05 3.08939e+04 -9.16506e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 2.44605e+01 2.08539e-04 DD step 103849999 load imb.: force 20.5% Step Time Lambda 103850000 2077000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03717e+03 1.20011e+04 1.04348e+01 4.67204e+01 -8.86761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42297e+04 -1.51219e+04 -1.22932e+05 3.03532e+04 -9.25791e+04 Temperature Pressure (bar) Constr. rmsd 2.97283e+02 -7.16991e+00 2.03336e-04 DD step 103854999 load imb.: force 24.6% Step Time Lambda 103855000 2077100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96844e+03 1.20788e+04 2.76003e+01 5.53449e+01 -8.94418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.50816e+04 -1.23583e+05 3.07593e+04 -9.28236e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 4.93986e+01 2.01765e-04 DD step 103859999 load imb.: force 23.8% Step Time Lambda 103860000 2077200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84091e+03 1.18662e+04 1.75504e+01 7.83970e+01 -8.95149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41552e+04 -1.51444e+04 -1.24011e+05 3.04339e+04 -9.35775e+04 Temperature Pressure (bar) Constr. rmsd 2.98073e+02 -5.25411e+01 2.04770e-04 DD step 103864999 load imb.: force 20.5% Step Time Lambda 103865000 2077300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01679e+03 1.17412e+04 2.09725e+01 5.56786e+01 -8.91871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40549e+04 -1.50379e+04 -1.23445e+05 3.05989e+04 -9.28465e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 4.77480e+01 1.96629e-04 DD step 103869999 load imb.: force 25.7% Step Time Lambda 103870000 2077400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84821e+03 1.19175e+04 1.22424e+01 5.18650e+01 -8.89019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37778e+04 -1.50070e+04 -1.22857e+05 3.07277e+04 -9.21293e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 3.88687e+00 1.97258e-04 DD step 103874999 load imb.: force 21.2% Step Time Lambda 103875000 2077500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86805e+03 1.19806e+04 1.04041e+01 6.60481e+01 -8.92353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38788e+04 -1.49845e+04 -1.23174e+05 3.06804e+04 -9.24931e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -4.16403e+01 1.95576e-04 DD step 103879999 load imb.: force 21.6% Step Time Lambda 103880000 2077600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05605e+03 1.19629e+04 1.73402e+01 6.83353e+01 -8.94605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35679e+04 -1.49277e+04 -1.22851e+05 3.09079e+04 -9.19435e+04 Temperature Pressure (bar) Constr. rmsd 3.02716e+02 -1.50398e+02 2.05013e-04 DD step 103884999 load imb.: force 22.6% Step Time Lambda 103885000 2077700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14518e+03 1.20697e+04 2.35301e+01 5.71106e+01 -8.94895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41407e+04 -1.52142e+04 -1.23549e+05 3.05353e+04 -9.30136e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 4.26005e+00 1.95140e-04 DD step 103889999 load imb.: force 21.2% Step Time Lambda 103890000 2077800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18177e+03 1.20277e+04 1.94011e+01 3.64278e+01 -8.86678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41028e+04 -1.50626e+04 -1.22568e+05 3.09731e+04 -9.15948e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 -3.11316e+01 1.89920e-04 DD step 103894999 load imb.: force 22.3% Step Time Lambda 103895000 2077900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17100e+03 1.18180e+04 2.31419e+01 4.10949e+01 -8.91499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39529e+04 -1.50457e+04 -1.23095e+05 3.02391e+04 -9.28562e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 6.89931e+01 1.85176e-04 DD step 103899999 load imb.: force 21.0% Step Time Lambda 103900000 2078000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07496e+03 1.19861e+04 2.88634e+01 6.90070e+01 -8.92218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49540e+04 -1.51852e+04 -1.24202e+05 3.06015e+04 -9.36006e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 3.02648e+01 1.90876e-04 DD step 103904999 load imb.: force 20.1% Step Time Lambda 103905000 2078100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11910e+03 1.19238e+04 3.10606e+01 5.97593e+01 -8.94309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38121e+04 -1.50702e+04 -1.23179e+05 3.03544e+04 -9.28250e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 3.06662e+01 2.00851e-04 DD step 103909999 load imb.: force 20.4% Step Time Lambda 103910000 2078200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07430e+03 1.19042e+04 2.12132e+01 5.99309e+01 -8.91265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42495e+04 -1.50213e+04 -1.23338e+05 3.05472e+04 -9.27904e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 4.77105e+00 1.91618e-04 DD step 103914999 load imb.: force 21.2% Step Time Lambda 103915000 2078300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11348e+03 1.20237e+04 2.21084e+01 5.50506e+01 -8.97799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.51704e+04 -1.23725e+05 3.08392e+04 -9.28854e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 7.00553e+00 2.06878e-04 DD step 103919999 load imb.: force 22.3% Step Time Lambda 103920000 2078400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14330e+03 1.19304e+04 2.00157e+01 5.53640e+01 -8.93102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42667e+04 -1.51810e+04 -1.23609e+05 3.05988e+04 -9.30100e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 6.98878e+00 2.07225e-04 DD step 103924999 load imb.: force 20.3% Step Time Lambda 103925000 2078500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03676e+03 1.20596e+04 2.28997e+01 5.22859e+01 -8.92750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40202e+04 -1.50494e+04 -1.23173e+05 3.08953e+04 -9.22777e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 4.20520e+01 2.01004e-04 DD step 103929999 load imb.: force 21.1% Step Time Lambda 103930000 2078600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20661e+03 1.16969e+04 1.40825e+01 6.66425e+01 -8.94297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32395e+04 -1.49928e+04 -1.22678e+05 3.05276e+04 -9.21500e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 -1.28353e+00 1.96867e-04 DD step 103934999 load imb.: force 22.6% Step Time Lambda 103935000 2078700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17879e+03 1.18417e+04 1.37123e+01 7.46016e+01 -8.89395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34181e+04 -1.49782e+04 -1.22227e+05 3.05166e+04 -9.17104e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 -2.76393e+01 1.96476e-04 DD step 103939999 load imb.: force 20.0% Step Time Lambda 103940000 2078800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09452e+03 1.18735e+04 3.18093e+01 5.61285e+01 -8.94979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42276e+04 -1.50612e+04 -1.23731e+05 3.07434e+04 -9.29873e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 5.38938e+00 2.09617e-04 DD step 103944999 load imb.: force 23.6% Step Time Lambda 103945000 2078900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05416e+03 1.19472e+04 1.43162e+01 7.99854e+01 -8.93168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38228e+04 -1.48794e+04 -1.22923e+05 3.06557e+04 -9.22676e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 3.09801e+01 2.19503e-04 DD step 103949999 load imb.: force 22.2% Step Time Lambda 103950000 2079000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02416e+03 1.18914e+04 1.89101e+01 6.48311e+01 -8.93040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42575e+04 -1.49501e+04 -1.23512e+05 3.07937e+04 -9.27187e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 4.40148e+01 1.92567e-04 DD step 103954999 load imb.: force 21.3% Step Time Lambda 103955000 2079100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13794e+03 1.16722e+04 2.60197e+01 6.27177e+01 -8.94889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36364e+04 -1.50317e+04 -1.23258e+05 3.05944e+04 -9.26637e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 2.12235e+01 2.02588e-04 DD step 103959999 load imb.: force 22.2% Step Time Lambda 103960000 2079200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85666e+03 1.17573e+04 3.82147e+01 6.19136e+01 -8.90811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32723e+04 -1.49053e+04 -1.22545e+05 3.05873e+04 -9.19574e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -4.17979e+01 1.97361e-04 DD step 103964999 load imb.: force 22.5% Step Time Lambda 103965000 2079300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02770e+03 1.21417e+04 1.89858e+01 4.67424e+01 -8.95019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51226e+04 -1.50599e+04 -1.24449e+05 3.02557e+04 -9.41936e+04 Temperature Pressure (bar) Constr. rmsd 2.96328e+02 4.07258e+01 1.89627e-04 DD step 103969999 load imb.: force 21.7% Step Time Lambda 103970000 2079400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21381e+03 1.17885e+04 2.99299e+01 5.87024e+01 -8.96830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40017e+04 -1.50256e+04 -1.23619e+05 3.02486e+04 -9.33708e+04 Temperature Pressure (bar) Constr. rmsd 2.96258e+02 -7.37895e+01 1.90680e-04 DD step 103974999 load imb.: force 21.1% Step Time Lambda 103975000 2079500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12232e+03 1.21564e+04 9.80038e+00 5.24320e+01 -8.94006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43248e+04 -1.51323e+04 -1.23517e+05 3.06324e+04 -9.28844e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 1.79615e+01 1.85932e-04 DD step 103979999 load imb.: force 18.9% Step Time Lambda 103980000 2079600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12944e+03 1.17989e+04 7.29826e+00 5.03893e+01 -8.94730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37452e+04 -1.49759e+04 -1.23208e+05 3.03296e+04 -9.28785e+04 Temperature Pressure (bar) Constr. rmsd 2.97051e+02 -7.81816e+01 1.92593e-04 DD step 103984999 load imb.: force 21.0% Step Time Lambda 103985000 2079700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96525e+03 1.19478e+04 3.24006e+01 5.71256e+01 -8.88929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39888e+04 -1.49591e+04 -1.22838e+05 3.07927e+04 -9.20456e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 -2.41385e+01 1.98463e-04 DD step 103989999 load imb.: force 22.2% Step Time Lambda 103990000 2079800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81834e+03 1.20112e+04 2.35042e+01 5.97811e+01 -8.94968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38588e+04 -1.50500e+04 -1.23493e+05 3.14893e+04 -9.20035e+04 Temperature Pressure (bar) Constr. rmsd 3.08409e+02 -8.98948e+01 2.03997e-04 DD step 103994999 load imb.: force 25.7% Step Time Lambda 103995000 2079900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26575e+03 1.19290e+04 1.64442e+01 4.35728e+01 -8.85789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42462e+04 -1.51478e+04 -1.22718e+05 3.00407e+04 -9.26774e+04 Temperature Pressure (bar) Constr. rmsd 2.94222e+02 6.03156e+01 1.92699e-04 DD step 103999999 load imb.: force 20.5% Step Time Lambda 104000000 2080000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80340e+03 1.18166e+04 1.05500e+01 4.53377e+01 -8.94515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38560e+04 -1.49361e+04 -1.23568e+05 3.06839e+04 -9.28838e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 -1.37591e+00 2.00642e-04 DD step 104004999 load imb.: force 21.1% Step Time Lambda 104005000 2080100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12106e+03 1.17747e+04 1.34915e+01 6.30525e+01 -8.92259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42117e+04 -1.50340e+04 -1.23499e+05 2.99596e+04 -9.35397e+04 Temperature Pressure (bar) Constr. rmsd 2.93428e+02 3.81102e+01 1.87908e-04 DD step 104009999 load imb.: force 21.3% Step Time Lambda 104010000 2080200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12611e+03 1.17822e+04 1.76912e+01 4.79412e+01 -8.97164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36657e+04 -1.49805e+04 -1.23389e+05 3.05022e+04 -9.28864e+04 Temperature Pressure (bar) Constr. rmsd 2.98742e+02 -3.49849e+01 1.87965e-04 DD step 104014999 load imb.: force 24.2% Step Time Lambda 104015000 2080300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08567e+03 1.20005e+04 2.95484e+01 4.83684e+01 -8.91307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42155e+04 -1.50593e+04 -1.23241e+05 3.07810e+04 -9.24604e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 1.43212e+02 2.11151e-04 DD step 104019999 load imb.: force 20.3% Step Time Lambda 104020000 2080400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03006e+03 1.17773e+04 1.72519e+01 7.37810e+01 -8.84625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41592e+04 -1.48548e+04 -1.22578e+05 3.04458e+04 -9.21323e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 5.55085e+01 1.89141e-04 DD step 104024999 load imb.: force 23.4% Step Time Lambda 104025000 2080500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08868e+03 1.21462e+04 1.38727e+01 4.87360e+01 -8.89576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48267e+04 -1.51567e+04 -1.23644e+05 3.05316e+04 -9.31119e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 6.07662e+01 1.91361e-04 DD step 104029999 load imb.: force 22.5% Step Time Lambda 104030000 2080600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00215e+03 1.20442e+04 1.27461e+01 8.75586e+01 -8.91011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41050e+04 -1.49987e+04 -1.23058e+05 3.11531e+04 -9.19051e+04 Temperature Pressure (bar) Constr. rmsd 3.05117e+02 -2.31874e+01 1.96666e-04 DD step 104034999 load imb.: force 22.4% Step Time Lambda 104035000 2080700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08764e+03 1.20404e+04 3.54098e+01 6.83900e+01 -8.92373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42713e+04 -1.51633e+04 -1.23440e+05 3.03972e+04 -9.30428e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 -4.34977e+01 1.89209e-04 DD step 104039999 load imb.: force 25.1% Step Time Lambda 104040000 2080800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24352e+03 1.19744e+04 1.39994e+01 6.78432e+01 -8.90864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38172e+04 -1.51523e+04 -1.22756e+05 3.02895e+04 -9.24667e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 -1.12001e+02 1.90057e-04 DD step 104044999 load imb.: force 22.1% Step Time Lambda 104045000 2080900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03328e+03 1.18445e+04 2.53854e+01 6.58577e+01 -8.86794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40048e+04 -1.49871e+04 -1.22702e+05 3.11453e+04 -9.15571e+04 Temperature Pressure (bar) Constr. rmsd 3.05040e+02 -2.82622e+01 1.88088e-04 DD step 104049999 load imb.: force 23.6% Step Time Lambda 104050000 2081000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91600e+03 1.19583e+04 2.50887e+01 4.82807e+01 -8.92664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42724e+04 -1.50305e+04 -1.23622e+05 3.08779e+04 -9.27438e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 -7.91541e+01 1.92199e-04 DD step 104054999 load imb.: force 22.3% Step Time Lambda 104055000 2081100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81930e+03 1.15096e+04 2.81909e+01 8.06056e+01 -8.93257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33321e+04 -1.47636e+04 -1.22984e+05 3.07326e+04 -9.22511e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 -9.47367e+00 2.07107e-04 DD step 104059999 load imb.: force 23.6% Step Time Lambda 104060000 2081200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08939e+03 1.19586e+04 2.33306e+01 8.00735e+01 -8.90097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42482e+04 -1.52277e+04 -1.23334e+05 3.07742e+04 -9.25600e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 3.41539e+01 2.01469e-04 DD step 104064999 load imb.: force 20.8% Step Time Lambda 104065000 2081300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09494e+03 1.19367e+04 4.21440e+01 7.22726e+01 -8.90109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39942e+04 -1.50657e+04 -1.22925e+05 3.06769e+04 -9.22479e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 -6.60919e+01 1.99829e-04 DD step 104069999 load imb.: force 25.5% Step Time Lambda 104070000 2081400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86934e+03 1.18093e+04 1.12850e+01 5.43979e+01 -8.88609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36531e+04 -1.49195e+04 -1.22689e+05 3.08542e+04 -9.18349e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 -1.14442e+00 1.99309e-04 DD step 104074999 load imb.: force 20.4% Step Time Lambda 104075000 2081500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05026e+03 1.18130e+04 2.85207e+01 4.16975e+01 -8.93588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30544e+04 -1.49764e+04 -1.22456e+05 3.05421e+04 -9.19141e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -6.50613e+01 1.90939e-04 DD step 104079999 load imb.: force 21.6% Step Time Lambda 104080000 2081600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95104e+03 1.18054e+04 2.48777e+01 6.53350e+01 -8.92253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37302e+04 -1.49443e+04 -1.23053e+05 3.05178e+04 -9.25353e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 2.85460e+01 1.96559e-04 DD step 104084999 load imb.: force 24.3% Step Time Lambda 104085000 2081700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18834e+03 1.21570e+04 2.67420e+01 4.40150e+01 -8.91225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44029e+04 -1.52132e+04 -1.23322e+05 3.05488e+04 -9.27737e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -1.52434e+01 2.00635e-04 DD step 104089999 load imb.: force 23.5% Step Time Lambda 104090000 2081800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78924e+03 1.18684e+04 2.95637e+01 7.16083e+01 -8.93402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38468e+04 -1.50270e+04 -1.23455e+05 3.05189e+04 -9.29363e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 2.93684e+01 2.02953e-04 DD step 104094999 load imb.: force 25.8% Step Time Lambda 104095000 2081900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88992e+03 1.21910e+04 1.91949e+01 7.54392e+01 -8.86150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43022e+04 -1.51739e+04 -1.22916e+05 3.07941e+04 -9.21214e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 5.50621e+01 1.87090e-04 DD step 104099999 load imb.: force 21.2% Step Time Lambda 104100000 2082000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06086e+03 1.18530e+04 2.81318e+01 7.80381e+01 -8.89587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37228e+04 -1.50286e+04 -1.22690e+05 3.07251e+04 -9.19650e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 6.12506e+01 1.94567e-04 DD step 104104999 load imb.: force 21.6% Step Time Lambda 104105000 2082100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06649e+03 1.21226e+04 1.63722e+01 5.07714e+01 -8.95371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47950e+04 -1.51827e+04 -1.24259e+05 3.04219e+04 -9.38367e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 -4.98404e+01 2.01778e-04 DD step 104109999 load imb.: force 27.0% Step Time Lambda 104110000 2082200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06472e+03 1.20192e+04 2.66691e+01 5.79458e+01 -8.93536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48402e+04 -1.50468e+04 -1.24072e+05 3.08312e+04 -9.32408e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 -4.55570e+01 2.05126e-04 DD step 104114999 load imb.: force 20.9% Step Time Lambda 104115000 2082300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10388e+03 1.20339e+04 1.68656e+01 8.19847e+01 -8.91357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42060e+04 -1.51093e+04 -1.23214e+05 3.09953e+04 -9.22190e+04 Temperature Pressure (bar) Constr. rmsd 3.03572e+02 2.19122e+01 1.97454e-04 DD step 104119999 load imb.: force 21.9% Step Time Lambda 104120000 2082400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06436e+03 1.17163e+04 1.74316e+01 7.53719e+01 -8.96162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39152e+04 -1.50443e+04 -1.23702e+05 2.99916e+04 -9.37106e+04 Temperature Pressure (bar) Constr. rmsd 2.93741e+02 1.24330e+02 1.87395e-04 DD step 104124999 load imb.: force 21.1% Step Time Lambda 104125000 2082500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17622e+03 1.17868e+04 1.18962e+01 6.92360e+01 -8.89572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47776e+04 -1.51508e+04 -1.23841e+05 3.00935e+04 -9.37480e+04 Temperature Pressure (bar) Constr. rmsd 2.94739e+02 8.13304e+01 1.93124e-04 DD step 104129999 load imb.: force 26.1% Step Time Lambda 104130000 2082600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92870e+03 1.18749e+04 2.24488e+01 7.46666e+01 -8.94553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42050e+04 -1.49143e+04 -1.23674e+05 3.05617e+04 -9.31122e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 2.26328e+01 2.03397e-04 DD step 104134999 load imb.: force 20.0% Step Time Lambda 104135000 2082700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90777e+03 1.17766e+04 1.97626e+01 6.71043e+01 -8.94950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40959e+04 -1.48791e+04 -1.23699e+05 3.05146e+04 -9.31842e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 1.33393e+01 1.98569e-04 DD step 104139999 load imb.: force 21.1% Step Time Lambda 104140000 2082800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17003e+03 1.17128e+04 2.87540e+01 6.69423e+01 -8.90437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37769e+04 -1.50046e+04 -1.22847e+05 3.10156e+04 -9.18311e+04 Temperature Pressure (bar) Constr. rmsd 3.03770e+02 -9.14301e+00 2.02197e-04 DD step 104144999 load imb.: force 22.8% Step Time Lambda 104145000 2082900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23097e+03 1.17300e+04 2.97567e+01 6.34147e+01 -8.96638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32152e+04 -1.49054e+04 -1.22730e+05 3.09119e+04 -9.18184e+04 Temperature Pressure (bar) Constr. rmsd 3.02754e+02 -5.84165e+01 1.96180e-04 DD step 104149999 load imb.: force 24.1% Step Time Lambda 104150000 2083000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17498e+03 1.19837e+04 2.33294e+01 3.62900e+01 -8.95879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.51965e+04 -1.24091e+05 3.04246e+04 -9.36659e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 4.34526e+01 1.87306e-04 DD step 104154999 load imb.: force 21.7% Step Time Lambda 104155000 2083100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09628e+03 1.18047e+04 1.74990e+01 5.11406e+01 -8.97176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34545e+04 -1.49588e+04 -1.23161e+05 3.05073e+04 -9.26540e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 -3.94459e+01 1.97479e-04 DD step 104159999 load imb.: force 22.4% Step Time Lambda 104160000 2083200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26262e+03 1.19080e+04 1.35060e+01 5.61684e+01 -8.91781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36904e+04 -1.51696e+04 -1.22798e+05 3.06114e+04 -9.21863e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 3.93226e+01 1.90637e-04 DD step 104164999 load imb.: force 23.8% Step Time Lambda 104165000 2083300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11039e+03 1.18684e+04 2.82904e+01 7.98217e+01 -8.94641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45503e+04 -1.49949e+04 -1.23922e+05 3.11730e+04 -9.27493e+04 Temperature Pressure (bar) Constr. rmsd 3.05312e+02 1.07661e+02 2.02305e-04 DD step 104169999 load imb.: force 22.6% Step Time Lambda 104170000 2083400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95267e+03 1.18898e+04 1.05251e+01 7.00855e+01 -8.86726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.49394e+04 -1.22715e+05 3.02198e+04 -9.24948e+04 Temperature Pressure (bar) Constr. rmsd 2.95976e+02 5.72419e+01 2.01479e-04 DD step 104174999 load imb.: force 22.7% Step Time Lambda 104175000 2083500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09413e+03 1.19293e+04 1.83921e+01 3.89812e+01 -8.96667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.51305e+04 -1.23690e+05 3.01296e+04 -9.35599e+04 Temperature Pressure (bar) Constr. rmsd 2.95093e+02 5.69322e+01 1.83802e-04 DD step 104179999 load imb.: force 21.3% Step Time Lambda 104180000 2083600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97408e+03 1.18305e+04 2.97314e+01 5.11185e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40939e+04 -1.50615e+04 -1.23476e+05 3.02358e+04 -9.32405e+04 Temperature Pressure (bar) Constr. rmsd 2.96133e+02 -4.15870e+01 1.94619e-04 DD step 104184999 load imb.: force 21.8% Step Time Lambda 104185000 2083700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08774e+03 1.19158e+04 2.01764e+01 6.53508e+01 -8.88587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37019e+04 -1.50478e+04 -1.22519e+05 3.03866e+04 -9.21327e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 -1.02336e+02 1.80552e-04 DD step 104189999 load imb.: force 21.4% Step Time Lambda 104190000 2083800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04908e+03 1.18750e+04 1.38601e+01 7.18175e+01 -8.90005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37702e+04 -1.50196e+04 -1.22780e+05 3.07862e+04 -9.19943e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 5.50984e+01 1.94259e-04 DD step 104194999 load imb.: force 21.1% Step Time Lambda 104195000 2083900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03629e+03 1.19143e+04 2.12326e+01 5.33058e+01 -8.95065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41429e+04 -1.50042e+04 -1.23628e+05 3.07045e+04 -9.29239e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 6.49525e+01 2.02233e-04 DD step 104199999 load imb.: force 24.4% Step Time Lambda 104200000 2084000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99011e+03 1.18691e+04 2.09930e+01 5.07769e+01 -8.90154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35911e+04 -1.49828e+04 -1.22658e+05 3.01045e+04 -9.25539e+04 Temperature Pressure (bar) Constr. rmsd 2.94847e+02 -1.18908e+02 1.85226e-04 Writing checkpoint, step 104201140 at Sat Apr 4 00:40:48 2015 DD step 104204999 load imb.: force 21.8% Step Time Lambda 104205000 2084100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15759e+03 1.21030e+04 1.83484e+01 4.93469e+01 -8.96697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42106e+04 -1.50259e+04 -1.23578e+05 3.05720e+04 -9.30060e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 3.33574e+01 2.07727e-04 DD step 104209999 load imb.: force 23.1% Step Time Lambda 104210000 2084200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00480e+03 1.19538e+04 1.34681e+01 5.96018e+01 -8.88277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40164e+04 -1.51117e+04 -1.22924e+05 3.04642e+04 -9.24599e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 -5.37605e+01 2.12687e-04 DD step 104214999 load imb.: force 22.8% Step Time Lambda 104215000 2084300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03780e+03 1.17591e+04 1.65730e+01 4.86309e+01 -8.90700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36929e+04 -1.49729e+04 -1.22874e+05 3.09249e+04 -9.19490e+04 Temperature Pressure (bar) Constr. rmsd 3.02881e+02 -5.21615e+01 1.94347e-04 DD step 104219999 load imb.: force 24.6% Step Time Lambda 104220000 2084400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12442e+03 1.17855e+04 1.51750e+01 6.13062e+01 -8.93220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33919e+04 -1.50247e+04 -1.22752e+05 3.05014e+04 -9.22509e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 -4.65932e+01 1.93051e-04 DD step 104224999 load imb.: force 28.9% Step Time Lambda 104225000 2084500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10697e+03 1.19797e+04 2.33904e+01 4.80508e+01 -8.96407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46801e+04 -1.50447e+04 -1.24207e+05 3.05155e+04 -9.36920e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 3.29753e+00 1.95507e-04 DD step 104229999 load imb.: force 23.3% Step Time Lambda 104230000 2084600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92877e+03 1.20984e+04 1.44692e+01 5.31656e+01 -8.95546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43056e+04 -1.50680e+04 -1.23833e+05 3.12046e+04 -9.26288e+04 Temperature Pressure (bar) Constr. rmsd 3.05621e+02 -8.14129e+01 2.04311e-04 DD step 104234999 load imb.: force 21.5% Step Time Lambda 104235000 2084700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00513e+03 1.18992e+04 1.82347e+01 5.04094e+01 -8.93032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37272e+04 -1.50314e+04 -1.23089e+05 3.09139e+04 -9.21750e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 -3.90117e+01 1.92205e-04 DD step 104239999 load imb.: force 22.8% Step Time Lambda 104240000 2084800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01688e+03 1.21160e+04 2.79915e+01 5.59686e+01 -8.90894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36776e+04 -1.50964e+04 -1.22646e+05 3.07519e+04 -9.18946e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 -3.32871e+01 1.89229e-04 DD step 104244999 load imb.: force 20.6% Step Time Lambda 104245000 2084900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99785e+03 1.20051e+04 2.29125e+01 7.34040e+01 -8.90421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43158e+04 -1.51053e+04 -1.23364e+05 3.10961e+04 -9.22679e+04 Temperature Pressure (bar) Constr. rmsd 3.04558e+02 8.05664e+01 1.90948e-04 DD step 104249999 load imb.: force 26.8% Step Time Lambda 104250000 2085000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14315e+03 1.18176e+04 1.62181e+01 4.54206e+01 -8.89223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37662e+04 -1.51624e+04 -1.22828e+05 3.08212e+04 -9.20073e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 5.89425e+00 2.01265e-04 DD step 104254999 load imb.: force 24.5% Step Time Lambda 104255000 2085100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26265e+03 1.21902e+04 9.20930e+00 7.43376e+01 -8.94191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43745e+04 -1.51034e+04 -1.23361e+05 3.08224e+04 -9.25382e+04 Temperature Pressure (bar) Constr. rmsd 3.01878e+02 2.55353e+01 2.09109e-04 DD step 104259999 load imb.: force 23.8% Step Time Lambda 104260000 2085200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15309e+03 1.21026e+04 1.89719e+01 5.83224e+01 -8.95960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42446e+04 -1.50586e+04 -1.23566e+05 3.06251e+04 -9.29411e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 -1.71355e+01 2.01460e-04 DD step 104264999 load imb.: force 20.7% Step Time Lambda 104265000 2085300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06098e+03 1.20107e+04 1.37780e+01 4.56397e+01 -8.92861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42849e+04 -1.50612e+04 -1.23501e+05 3.10505e+04 -9.24506e+04 Temperature Pressure (bar) Constr. rmsd 3.04112e+02 6.67707e+01 2.20566e-04 DD step 104269999 load imb.: force 20.0% Step Time Lambda 104270000 2085400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95677e+03 1.19073e+04 6.45593e+00 5.02829e+01 -8.92906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35440e+04 -1.49033e+04 -1.22817e+05 3.09641e+04 -9.18531e+04 Temperature Pressure (bar) Constr. rmsd 3.03265e+02 -4.39075e+01 1.92520e-04 DD step 104274999 load imb.: force 23.6% Step Time Lambda 104275000 2085500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05441e+03 1.16959e+04 1.79926e+01 5.28796e+01 -8.90509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36884e+04 -1.49348e+04 -1.22853e+05 3.08530e+04 -9.19998e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 -5.27170e+01 2.01096e-04 DD step 104279999 load imb.: force 20.4% Step Time Lambda 104280000 2085600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07311e+03 1.19162e+04 1.16019e+01 4.85007e+01 -8.93385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39837e+04 -1.51580e+04 -1.23431e+05 3.07442e+04 -9.26866e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 -1.60789e+01 1.95559e-04 DD step 104284999 load imb.: force 23.4% Step Time Lambda 104285000 2085700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04674e+03 1.22164e+04 2.50351e+01 4.79399e+01 -8.89944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47541e+04 -1.52185e+04 -1.23631e+05 3.11355e+04 -9.24953e+04 Temperature Pressure (bar) Constr. rmsd 3.04944e+02 3.45608e+00 2.02680e-04 DD step 104289999 load imb.: force 22.7% Step Time Lambda 104290000 2085800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93778e+03 1.21366e+04 2.87905e+01 8.12789e+01 -8.92166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46763e+04 -1.51650e+04 -1.23873e+05 3.07548e+04 -9.31186e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 -3.52103e+00 2.12379e-04 DD step 104294999 load imb.: force 20.2% Step Time Lambda 104295000 2085900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99618e+03 1.20413e+04 1.96393e+01 6.64856e+01 -8.91474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40861e+04 -1.50885e+04 -1.23198e+05 3.07482e+04 -9.24502e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 4.88606e+01 1.95809e-04 DD step 104299999 load imb.: force 22.4% Step Time Lambda 104300000 2086000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13269e+03 1.16320e+04 1.37463e+01 5.68392e+01 -8.90089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37794e+04 -1.48488e+04 -1.22802e+05 3.06548e+04 -9.21470e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -1.20250e+00 2.01395e-04 DD step 104304999 load imb.: force 22.1% Step Time Lambda 104305000 2086100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04031e+03 1.17999e+04 1.05857e+01 9.09492e+01 -8.92974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44604e+04 -1.49167e+04 -1.23733e+05 3.08285e+04 -9.29043e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 -4.53716e+01 1.89025e-04 DD step 104309999 load imb.: force 21.8% Step Time Lambda 104310000 2086200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86802e+03 1.20491e+04 2.57673e+01 7.78567e+01 -8.93096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39780e+04 -1.49914e+04 -1.23258e+05 3.00059e+04 -9.32524e+04 Temperature Pressure (bar) Constr. rmsd 2.93881e+02 7.82458e+01 1.89566e-04 DD step 104314999 load imb.: force 23.9% Step Time Lambda 104315000 2086300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11112e+03 1.22184e+04 3.33571e+01 7.88888e+01 -8.92193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41531e+04 -1.52245e+04 -1.23155e+05 3.07853e+04 -9.23698e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 -4.74615e+01 1.93677e-04 DD step 104319999 load imb.: force 20.5% Step Time Lambda 104320000 2086400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20020e+03 1.15633e+04 1.80937e+01 8.11407e+01 -8.89452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30877e+04 -1.49039e+04 -1.22074e+05 3.04756e+04 -9.15984e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 -1.84128e+01 2.07516e-04 DD step 104324999 load imb.: force 23.4% Step Time Lambda 104325000 2086500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00885e+03 1.21212e+04 1.94499e+01 5.18837e+01 -8.94260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48460e+04 -1.51756e+04 -1.24246e+05 3.07618e+04 -9.34844e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 2.61378e+00 2.03209e-04 DD step 104329999 load imb.: force 22.9% Step Time Lambda 104330000 2086600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96343e+03 1.21358e+04 1.11527e+01 5.89965e+01 -8.87144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38019e+04 -1.50320e+04 -1.22379e+05 3.06438e+04 -9.17350e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 -1.18987e+01 1.94808e-04 DD step 104334999 load imb.: force 20.6% Step Time Lambda 104335000 2086700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23851e+03 1.18130e+04 1.51815e+01 6.52149e+01 -8.96201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42959e+04 -1.50392e+04 -1.23823e+05 3.04394e+04 -9.33838e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 -5.29179e+01 1.96494e-04 DD step 104339999 load imb.: force 22.5% Step Time Lambda 104340000 2086800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16759e+03 1.20454e+04 1.10290e+01 7.05122e+01 -8.95818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40856e+04 -1.51514e+04 -1.23524e+05 3.03274e+04 -9.31969e+04 Temperature Pressure (bar) Constr. rmsd 2.97030e+02 -1.33516e+01 1.96939e-04 DD step 104344999 load imb.: force 21.4% Step Time Lambda 104345000 2086900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05836e+03 1.19285e+04 1.23280e+01 8.20459e+01 -8.92788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35183e+04 -1.50391e+04 -1.22755e+05 3.02820e+04 -9.24731e+04 Temperature Pressure (bar) Constr. rmsd 2.96585e+02 -4.94247e+00 1.96545e-04 DD step 104349999 load imb.: force 24.5% Step Time Lambda 104350000 2087000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01042e+03 1.17963e+04 1.52426e+01 4.73385e+01 -8.86266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39584e+04 -1.49905e+04 -1.22706e+05 3.08407e+04 -9.18655e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 -5.32813e+01 1.99083e-04 DD step 104354999 load imb.: force 20.5% Step Time Lambda 104355000 2087100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92387e+03 1.21063e+04 1.24352e+01 4.72265e+01 -8.91520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36463e+04 -1.50562e+04 -1.22765e+05 3.07415e+04 -9.20231e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 4.68413e+01 1.96530e-04 DD step 104359999 load imb.: force 22.4% Step Time Lambda 104360000 2087200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94650e+03 1.19298e+04 2.12328e+01 5.78222e+01 -8.88582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42005e+04 -1.49056e+04 -1.23009e+05 3.04545e+04 -9.25544e+04 Temperature Pressure (bar) Constr. rmsd 2.98274e+02 5.88070e+01 1.90933e-04 DD step 104364999 load imb.: force 23.4% Step Time Lambda 104365000 2087300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03129e+03 1.20902e+04 8.70810e+00 4.09378e+01 -8.89895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46915e+04 -1.50139e+04 -1.23524e+05 3.08517e+04 -9.26720e+04 Temperature Pressure (bar) Constr. rmsd 3.02165e+02 6.69023e+00 2.01712e-04 DD step 104369999 load imb.: force 20.6% Step Time Lambda 104370000 2087400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07487e+03 1.16393e+04 1.87792e+01 5.08285e+01 -8.92849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36841e+04 -1.49675e+04 -1.23153e+05 3.04849e+04 -9.26679e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 8.18259e+01 1.92884e-04 DD step 104374999 load imb.: force 26.2% Step Time Lambda 104375000 2087500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00510e+03 1.19266e+04 2.36110e+01 4.95856e+01 -8.88521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39430e+04 -1.50571e+04 -1.22847e+05 3.15160e+04 -9.13315e+04 Temperature Pressure (bar) Constr. rmsd 3.08671e+02 2.06255e+01 2.02569e-04 DD step 104379999 load imb.: force 23.6% Step Time Lambda 104380000 2087600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75936e+03 1.20356e+04 2.09897e+01 5.01149e+01 -8.92297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45521e+04 -1.49460e+04 -1.23862e+05 3.06716e+04 -9.31901e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 -2.32060e+01 1.98927e-04 DD step 104384999 load imb.: force 21.9% Step Time Lambda 104385000 2087700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90097e+03 1.17879e+04 1.61150e+01 7.02275e+01 -8.93060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40914e+04 -1.49709e+04 -1.23593e+05 3.03744e+04 -9.32186e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 5.11790e+01 1.88410e-04 DD step 104389999 load imb.: force 22.2% Step Time Lambda 104390000 2087800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09996e+03 1.16470e+04 9.62503e+00 7.31511e+01 -8.94737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37195e+04 -1.50084e+04 -1.23372e+05 3.04490e+04 -9.29228e+04 Temperature Pressure (bar) Constr. rmsd 2.98221e+02 -2.08492e+01 2.02848e-04 DD step 104394999 load imb.: force 23.2% Step Time Lambda 104395000 2087900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99658e+03 1.19615e+04 1.50804e+01 4.61849e+01 -8.88554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39124e+04 -1.50490e+04 -1.22798e+05 3.11823e+04 -9.16152e+04 Temperature Pressure (bar) Constr. rmsd 3.05403e+02 -5.55528e+00 2.03750e-04 DD step 104399999 load imb.: force 22.0% Step Time Lambda 104400000 2088000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07351e+03 1.17225e+04 1.72729e+01 7.96282e+01 -8.92461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38137e+04 -1.49745e+04 -1.23141e+05 3.03122e+04 -9.28291e+04 Temperature Pressure (bar) Constr. rmsd 2.96881e+02 -2.92185e+01 1.91701e-04 DD step 104404999 load imb.: force 26.8% Step Time Lambda 104405000 2088100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15327e+03 1.18252e+04 2.54053e+01 4.82145e+01 -8.86414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39837e+04 -1.50494e+04 -1.22622e+05 3.06114e+04 -9.20109e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 -7.86121e+01 1.88651e-04 DD step 104409999 load imb.: force 20.7% Step Time Lambda 104410000 2088200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15641e+03 1.19934e+04 1.50395e+01 6.54461e+01 -8.96927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.50390e+04 -1.23699e+05 3.07888e+04 -9.29100e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 3.35400e+01 1.93626e-04 DD step 104414999 load imb.: force 21.8% Step Time Lambda 104415000 2088300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12715e+03 1.19672e+04 2.16763e+01 7.21231e+01 -8.90195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38541e+04 -1.51188e+04 -1.22804e+05 3.09331e+04 -9.18710e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 -7.63449e+01 2.14128e-04 DD step 104419999 load imb.: force 22.0% Step Time Lambda 104420000 2088400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04956e+03 1.19985e+04 6.07381e+00 4.89421e+01 -8.88584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52410e+04 -1.51814e+04 -1.24178e+05 3.08216e+04 -9.33561e+04 Temperature Pressure (bar) Constr. rmsd 3.01870e+02 -6.42865e+00 2.05866e-04 DD step 104424999 load imb.: force 23.7% Step Time Lambda 104425000 2088500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01597e+03 1.21769e+04 1.60084e+01 5.51755e+01 -8.89333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46345e+04 -1.51069e+04 -1.23411e+05 3.07859e+04 -9.26248e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 6.21836e+01 2.09229e-04 DD step 104429999 load imb.: force 23.1% Step Time Lambda 104430000 2088600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16335e+03 1.18226e+04 1.00339e+01 6.26188e+01 -8.92414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35944e+04 -1.50161e+04 -1.22793e+05 3.01140e+04 -9.26793e+04 Temperature Pressure (bar) Constr. rmsd 2.94940e+02 -8.46413e+01 1.86343e-04 DD step 104434999 load imb.: force 20.7% Step Time Lambda 104435000 2088700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90053e+03 1.18240e+04 1.74098e+01 6.59469e+01 -8.89931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37412e+04 -1.50119e+04 -1.22938e+05 3.09211e+04 -9.20173e+04 Temperature Pressure (bar) Constr. rmsd 3.02845e+02 -2.04807e+01 1.92551e-04 DD step 104439999 load imb.: force 21.5% Step Time Lambda 104440000 2088800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02464e+03 1.19867e+04 3.62251e+01 6.74217e+01 -8.94532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42422e+04 -1.50753e+04 -1.23656e+05 3.06039e+04 -9.30518e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 -7.44372e+01 1.90754e-04 DD step 104444999 load imb.: force 22.7% Step Time Lambda 104445000 2088900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02248e+03 1.19965e+04 1.25215e+01 5.13375e+01 -8.91973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40292e+04 -1.50591e+04 -1.23203e+05 3.10611e+04 -9.21416e+04 Temperature Pressure (bar) Constr. rmsd 3.04215e+02 -1.21219e+01 1.94521e-04 DD step 104449999 load imb.: force 23.3% Step Time Lambda 104450000 2089000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04883e+03 1.17652e+04 1.58146e+01 7.55724e+01 -8.91108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41247e+04 -1.48859e+04 -1.23216e+05 3.04883e+04 -9.27276e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 9.86253e+01 1.88208e-04 DD step 104454999 load imb.: force 22.9% Step Time Lambda 104455000 2089100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19869e+03 1.19823e+04 1.92264e+01 4.66800e+01 -8.91338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40745e+04 -1.50724e+04 -1.23034e+05 3.08014e+04 -9.22324e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 -3.80942e+01 1.99657e-04 DD step 104459999 load imb.: force 20.7% Step Time Lambda 104460000 2089200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99041e+03 1.18103e+04 1.77011e+01 6.35668e+01 -8.90459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36296e+04 -1.49636e+04 -1.22757e+05 3.02570e+04 -9.25002e+04 Temperature Pressure (bar) Constr. rmsd 2.96340e+02 1.73172e+01 1.90512e-04 DD step 104464999 load imb.: force 18.1% Step Time Lambda 104465000 2089300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02185e+03 1.18340e+04 1.57324e+01 6.76716e+01 -8.91841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39838e+04 -1.49546e+04 -1.23183e+05 3.04358e+04 -9.27474e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -1.05699e+02 1.98104e-04 DD step 104469999 load imb.: force 20.0% Step Time Lambda 104470000 2089400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84479e+03 1.20963e+04 2.34162e+01 6.11297e+01 -8.94824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37233e+04 -1.49154e+04 -1.23096e+05 3.05279e+04 -9.25676e+04 Temperature Pressure (bar) Constr. rmsd 2.98994e+02 -4.41290e+01 1.96417e-04 DD step 104474999 load imb.: force 22.3% Step Time Lambda 104475000 2089500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.18006e+04 1.41280e+01 5.31356e+01 -8.92020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37171e+04 -1.50194e+04 -1.23065e+05 3.05229e+04 -9.25425e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 -4.18596e+00 1.92153e-04 DD step 104479999 load imb.: force 20.9% Step Time Lambda 104480000 2089600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91207e+03 1.17659e+04 1.66208e+01 3.50857e+01 -8.93331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35191e+04 -1.49472e+04 -1.23070e+05 3.06543e+04 -9.24154e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 -5.38319e+01 2.06640e-04 DD step 104484999 load imb.: force 18.5% Step Time Lambda 104485000 2089700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12489e+03 1.16154e+04 1.23114e+01 5.59249e+01 -8.93932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37947e+04 -1.49317e+04 -1.23311e+05 3.06162e+04 -9.26949e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 -2.06547e+01 1.88013e-04 DD step 104489999 load imb.: force 23.5% Step Time Lambda 104490000 2089800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00043e+03 1.18921e+04 2.17404e+01 5.90001e+01 -8.90415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41256e+04 -1.50899e+04 -1.23284e+05 3.09115e+04 -9.23722e+04 Temperature Pressure (bar) Constr. rmsd 3.02750e+02 -9.39004e+00 1.91589e-04 DD step 104494999 load imb.: force 20.1% Step Time Lambda 104495000 2089900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20971e+03 1.20061e+04 1.66003e+01 4.31915e+01 -8.91934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50168e+04 -1.52500e+04 -1.24185e+05 3.12284e+04 -9.29562e+04 Temperature Pressure (bar) Constr. rmsd 3.05855e+02 2.03211e+01 1.96448e-04 DD step 104499999 load imb.: force 23.3% Step Time Lambda 104500000 2090000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01971e+03 1.18671e+04 3.96826e+01 5.82177e+01 -8.99999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38356e+04 -1.50893e+04 -1.23940e+05 3.10046e+04 -9.29355e+04 Temperature Pressure (bar) Constr. rmsd 3.03663e+02 -1.17063e+01 2.07611e-04 DD step 104504999 load imb.: force 25.1% Step Time Lambda 104505000 2090100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10977e+03 1.18322e+04 2.04722e+01 5.33543e+01 -8.90485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41807e+04 -1.49467e+04 -1.23160e+05 3.04536e+04 -9.27065e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 1.01944e+02 1.91441e-04 DD step 104509999 load imb.: force 22.2% Step Time Lambda 104510000 2090200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17551e+03 1.20407e+04 1.27149e+01 5.56597e+01 -8.88916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38147e+04 -1.50013e+04 -1.22423e+05 3.09864e+04 -9.14366e+04 Temperature Pressure (bar) Constr. rmsd 3.03484e+02 -9.13771e+00 1.93163e-04 DD step 104514999 load imb.: force 20.9% Step Time Lambda 104515000 2090300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19514e+03 1.17914e+04 1.87090e+01 8.05665e+01 -8.93092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43534e+04 -1.49371e+04 -1.23514e+05 3.05721e+04 -9.29418e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 -7.86514e+00 1.97316e-04 DD step 104519999 load imb.: force 20.8% Step Time Lambda 104520000 2090400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21396e+03 1.19596e+04 1.64244e+01 5.77732e+01 -8.99137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39496e+04 -1.51556e+04 -1.23771e+05 3.07642e+04 -9.30070e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 4.65013e+01 1.91588e-04 DD step 104524999 load imb.: force 20.2% Step Time Lambda 104525000 2090500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04625e+03 1.18187e+04 2.93288e+01 5.68700e+01 -8.97202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36939e+04 -1.50453e+04 -1.23508e+05 3.09334e+04 -9.25748e+04 Temperature Pressure (bar) Constr. rmsd 3.02965e+02 -3.14984e+01 1.99962e-04 DD step 104529999 load imb.: force 23.0% Step Time Lambda 104530000 2090600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10776e+03 1.19175e+04 2.53616e+01 3.85949e+01 -8.95189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35950e+04 -1.50801e+04 -1.23105e+05 3.10626e+04 -9.20422e+04 Temperature Pressure (bar) Constr. rmsd 3.04230e+02 6.50778e+00 1.97043e-04 DD step 104534999 load imb.: force 20.1% Step Time Lambda 104535000 2090700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93894e+03 1.18470e+04 1.71107e+01 7.15586e+01 -8.93805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36406e+04 -1.51027e+04 -1.23249e+05 3.04226e+04 -9.28265e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 9.57119e+00 1.97212e-04 DD step 104539999 load imb.: force 22.5% Step Time Lambda 104540000 2090800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13286e+03 1.20883e+04 2.04394e+01 3.79848e+01 -8.94572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43209e+04 -1.51686e+04 -1.23667e+05 3.04430e+04 -9.32241e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 1.23135e+01 1.99704e-04 DD step 104544999 load imb.: force 22.0% Step Time Lambda 104545000 2090900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08324e+03 1.18339e+04 1.43488e+01 8.49025e+01 -8.88195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35835e+04 -1.51084e+04 -1.22495e+05 3.06608e+04 -9.18342e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -1.81592e+01 2.02343e-04 DD step 104549999 load imb.: force 20.4% Step Time Lambda 104550000 2091000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31206e+03 1.18943e+04 2.08606e+01 5.81941e+01 -8.94974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37672e+04 -1.51637e+04 -1.23143e+05 3.13023e+04 -9.18405e+04 Temperature Pressure (bar) Constr. rmsd 3.06578e+02 -3.66190e+01 2.04230e-04 DD step 104554999 load imb.: force 21.4% Step Time Lambda 104555000 2091100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23899e+03 1.20088e+04 2.03288e+01 5.77932e+01 -8.91966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41671e+04 -1.51488e+04 -1.23187e+05 3.05992e+04 -9.25874e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -1.61558e+01 2.02598e-04 DD step 104559999 load imb.: force 19.3% Step Time Lambda 104560000 2091200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20609e+03 1.17694e+04 1.44533e+01 5.78902e+01 -8.95603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39971e+04 -1.51026e+04 -1.23612e+05 3.03523e+04 -9.32599e+04 Temperature Pressure (bar) Constr. rmsd 2.97273e+02 -4.47216e+01 1.91051e-04 DD step 104564999 load imb.: force 20.3% Step Time Lambda 104565000 2091300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10007e+03 1.18165e+04 8.37060e+00 5.28579e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33646e+04 -1.50449e+04 -1.22697e+05 3.04485e+04 -9.22488e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 -3.55194e+01 2.00129e-04 DD step 104569999 load imb.: force 24.3% Step Time Lambda 104570000 2091400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05971e+03 1.17820e+04 1.96290e+01 5.88871e+01 -8.94360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37514e+04 -1.49795e+04 -1.23247e+05 3.07362e+04 -9.25105e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 -9.74149e+01 1.92938e-04 DD step 104574999 load imb.: force 20.7% Step Time Lambda 104575000 2091500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93010e+03 1.18832e+04 1.17587e+01 7.31897e+01 -8.91373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38733e+04 -1.50547e+04 -1.23167e+05 3.01786e+04 -9.29884e+04 Temperature Pressure (bar) Constr. rmsd 2.95573e+02 -3.75137e+01 1.87103e-04 DD step 104579999 load imb.: force 19.5% Step Time Lambda 104580000 2091600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21036e+03 1.18383e+04 2.16787e+01 6.24571e+01 -8.99278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35656e+04 -1.49359e+04 -1.23297e+05 3.03163e+04 -9.29802e+04 Temperature Pressure (bar) Constr. rmsd 2.96922e+02 4.24534e+01 2.04523e-04 DD step 104584999 load imb.: force 24.7% Step Time Lambda 104585000 2091700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12372e+03 1.18685e+04 1.77500e+01 5.08237e+01 -8.88938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34976e+04 -1.49591e+04 -1.22290e+05 3.08635e+04 -9.14261e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 9.03964e+01 1.96748e-04 DD step 104589999 load imb.: force 21.4% Step Time Lambda 104590000 2091800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01307e+03 1.18575e+04 1.21222e+01 5.59188e+01 -8.98877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35131e+04 -1.50019e+04 -1.23464e+05 3.05415e+04 -9.29227e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -7.94199e+01 2.03823e-04 DD step 104594999 load imb.: force 21.8% Step Time Lambda 104595000 2091900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09078e+03 1.19645e+04 2.23980e+01 5.81264e+01 -8.91526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34902e+04 -1.50419e+04 -1.22549e+05 3.06870e+04 -9.18620e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 -2.59212e+01 1.94876e-04 DD step 104599999 load imb.: force 19.0% Step Time Lambda 104600000 2092000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01169e+03 1.18205e+04 1.62106e+01 6.77280e+01 -8.94158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.50909e+04 -1.23954e+05 3.07894e+04 -9.31645e+04 Temperature Pressure (bar) Constr. rmsd 3.01555e+02 2.94294e+01 2.03983e-04 DD step 104604999 load imb.: force 21.3% Step Time Lambda 104605000 2092100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89311e+03 1.19899e+04 1.94114e+01 6.74486e+01 -8.88665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39395e+04 -1.50036e+04 -1.22840e+05 3.05164e+04 -9.23233e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 7.35479e+01 1.94178e-04 DD step 104609999 load imb.: force 20.9% Step Time Lambda 104610000 2092200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12808e+03 1.20302e+04 2.33259e+01 4.76344e+01 -8.94912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41214e+04 -1.51656e+04 -1.23549e+05 3.02167e+04 -9.33322e+04 Temperature Pressure (bar) Constr. rmsd 2.95946e+02 2.44209e+01 1.92676e-04 DD step 104614999 load imb.: force 20.5% Step Time Lambda 104615000 2092300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26786e+03 1.20396e+04 1.75942e+01 6.79318e+01 -8.95248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46480e+04 -1.51103e+04 -1.23890e+05 3.00626e+04 -9.38276e+04 Temperature Pressure (bar) Constr. rmsd 2.94436e+02 3.15951e+01 2.02058e-04 DD step 104619999 load imb.: force 20.3% Step Time Lambda 104620000 2092400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03452e+03 1.19389e+04 1.34267e+01 5.55133e+01 -8.88719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39642e+04 -1.51532e+04 -1.22947e+05 3.02576e+04 -9.26893e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 -4.07032e+01 1.90856e-04 DD step 104624999 load imb.: force 24.4% Step Time Lambda 104625000 2092500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84414e+03 1.21209e+04 1.57346e+01 3.49472e+01 -8.94344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44892e+04 -1.50393e+04 -1.23947e+05 3.05275e+04 -9.34196e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 -6.45090e+01 2.05110e-04 DD step 104629999 load imb.: force 20.1% Step Time Lambda 104630000 2092600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06653e+03 1.19249e+04 3.00554e+01 6.76091e+01 -8.90613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41269e+04 -1.50488e+04 -1.23148e+05 3.05458e+04 -9.26021e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 -6.94374e+01 2.00970e-04 DD step 104634999 load imb.: force 22.6% Step Time Lambda 104635000 2092700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06418e+03 1.19683e+04 1.57322e+01 6.28420e+01 -8.87794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36478e+04 -1.51649e+04 -1.22481e+05 3.07133e+04 -9.17677e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 -2.84610e+01 1.86595e-04 DD step 104639999 load imb.: force 23.3% Step Time Lambda 104640000 2092800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94661e+03 1.19857e+04 2.01846e+01 5.43527e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42178e+04 -1.50245e+04 -1.23323e+05 3.09919e+04 -9.23315e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 1.59680e+01 1.99836e-04 DD step 104644999 load imb.: force 23.1% Step Time Lambda 104645000 2092900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23597e+03 1.19382e+04 1.02547e+01 5.30152e+01 -8.91867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40096e+04 -1.51310e+04 -1.23090e+05 3.02785e+04 -9.28113e+04 Temperature Pressure (bar) Constr. rmsd 2.96551e+02 6.67397e+01 2.04719e-04 DD step 104649999 load imb.: force 24.4% Step Time Lambda 104650000 2093000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96057e+03 1.20731e+04 1.75680e+01 4.16557e+01 -8.84427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48335e+04 -1.50616e+04 -1.23245e+05 3.08943e+04 -9.23506e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 1.64584e+02 2.06900e-04 DD step 104654999 load imb.: force 20.0% Step Time Lambda 104655000 2093100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91056e+03 1.19075e+04 2.10059e+01 6.28839e+01 -8.89345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34762e+04 -1.49158e+04 -1.22424e+05 3.11445e+04 -9.12800e+04 Temperature Pressure (bar) Constr. rmsd 3.05033e+02 3.39086e+01 2.03360e-04 Writing checkpoint, step 104658840 at Sat Apr 4 00:55:48 2015 DD step 104659999 load imb.: force 25.8% Step Time Lambda 104660000 2093200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93909e+03 1.20062e+04 8.79241e+00 7.29251e+01 -8.88308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45818e+04 -1.50980e+04 -1.23484e+05 3.08164e+04 -9.26672e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 4.32410e+01 2.07457e-04 DD step 104664999 load imb.: force 21.7% Step Time Lambda 104665000 2093300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06495e+03 1.19158e+04 2.95506e+01 5.95037e+01 -8.90430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41197e+04 -1.50553e+04 -1.23148e+05 3.08124e+04 -9.23358e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 -3.55516e+01 2.10521e-04 DD step 104669999 load imb.: force 19.3% Step Time Lambda 104670000 2093400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22153e+03 1.17234e+04 1.24973e+01 5.82270e+01 -8.93597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37471e+04 -1.50740e+04 -1.23165e+05 3.08305e+04 -9.23346e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 -1.90912e+01 2.15738e-04 DD step 104674999 load imb.: force 19.7% Step Time Lambda 104675000 2093500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02054e+03 1.20064e+04 1.75620e+01 5.96405e+01 -8.91402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42566e+04 -1.51579e+04 -1.23450e+05 3.07321e+04 -9.27184e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 6.62534e+01 2.07480e-04 DD step 104679999 load imb.: force 19.2% Step Time Lambda 104680000 2093600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93407e+03 1.19014e+04 1.67316e+01 4.82987e+01 -8.92388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42058e+04 -1.50667e+04 -1.23611e+05 3.03384e+04 -9.32724e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 -2.46023e+01 1.88344e-04 DD step 104684999 load imb.: force 22.1% Step Time Lambda 104685000 2093700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99206e+03 1.19666e+04 2.79729e+01 4.73645e+01 -8.94963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35472e+04 -1.49595e+04 -1.22969e+05 3.05964e+04 -9.23725e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -1.30969e+01 1.95044e-04 DD step 104689999 load imb.: force 21.5% Step Time Lambda 104690000 2093800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05220e+03 1.18071e+04 1.54215e+01 4.54068e+01 -8.94520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39077e+04 -1.49667e+04 -1.23406e+05 3.00394e+04 -9.33668e+04 Temperature Pressure (bar) Constr. rmsd 2.94209e+02 3.71249e+01 1.91527e-04 DD step 104694999 load imb.: force 25.1% Step Time Lambda 104695000 2093900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99571e+03 1.21789e+04 2.80262e+01 7.03071e+01 -8.91354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40260e+04 -1.51886e+04 -1.23077e+05 3.03833e+04 -9.26938e+04 Temperature Pressure (bar) Constr. rmsd 2.97577e+02 -2.69324e+01 1.88133e-04 DD step 104699999 load imb.: force 21.1% Step Time Lambda 104700000 2094000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98969e+03 1.17396e+04 1.46581e+01 5.46892e+01 -8.88577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41418e+04 -1.49132e+04 -1.23114e+05 3.02157e+04 -9.28984e+04 Temperature Pressure (bar) Constr. rmsd 2.95936e+02 -2.76573e+01 1.93936e-04 DD step 104704999 load imb.: force 23.2% Step Time Lambda 104705000 2094100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96969e+03 1.18518e+04 1.98874e+01 6.78602e+01 -8.94434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40286e+04 -1.49405e+04 -1.23503e+05 3.05139e+04 -9.29894e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 -8.58580e+00 2.04357e-04 DD step 104709999 load imb.: force 20.2% Step Time Lambda 104710000 2094200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31329e+03 1.20591e+04 1.12717e+01 8.70260e+01 -8.93221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40898e+04 -1.50919e+04 -1.23033e+05 3.08149e+04 -9.22181e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 4.35775e+01 1.89732e-04 DD step 104714999 load imb.: force 19.4% Step Time Lambda 104715000 2094300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95698e+03 1.17409e+04 1.93610e+01 6.50094e+01 -8.97124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33247e+04 -1.49569e+04 -1.23212e+05 3.03565e+04 -9.28554e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 -7.82487e+01 1.85870e-04 DD step 104719999 load imb.: force 23.7% Step Time Lambda 104720000 2094400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90304e+03 1.18884e+04 1.94019e+01 8.06603e+01 -8.91609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40468e+04 -1.51793e+04 -1.23496e+05 3.04602e+04 -9.30353e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 1.19417e+02 2.01848e-04 DD step 104724999 load imb.: force 24.0% Step Time Lambda 104725000 2094500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15279e+03 1.18099e+04 2.09137e+01 4.16175e+01 -8.92086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38197e+04 -1.49536e+04 -1.22957e+05 3.06639e+04 -9.22927e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -6.12332e+00 1.91732e-04 DD step 104729999 load imb.: force 22.9% Step Time Lambda 104730000 2094600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05227e+03 1.18218e+04 8.44050e+00 4.73911e+01 -8.89445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41609e+04 -1.50333e+04 -1.23209e+05 3.08393e+04 -9.23696e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 7.35882e+01 1.98318e-04 DD step 104734999 load imb.: force 20.7% Step Time Lambda 104735000 2094700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01910e+03 1.17159e+04 2.05336e+01 6.23875e+01 -8.87829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36826e+04 -1.48959e+04 -1.22544e+05 3.06086e+04 -9.19349e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 5.01926e+01 1.90360e-04 DD step 104739999 load imb.: force 23.5% Step Time Lambda 104740000 2094800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30559e+03 1.17549e+04 1.99065e+01 7.89851e+01 -8.87764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33564e+04 -1.49622e+04 -1.21936e+05 3.03069e+04 -9.16287e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 1.56624e+01 1.94112e-04 DD step 104744999 load imb.: force 23.8% Step Time Lambda 104745000 2094900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00214e+03 1.18938e+04 2.49687e+01 4.27464e+01 -8.88596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39977e+04 -1.49916e+04 -1.22885e+05 3.00978e+04 -9.27874e+04 Temperature Pressure (bar) Constr. rmsd 2.94782e+02 1.23511e+01 1.92109e-04 DD step 104749999 load imb.: force 21.5% Step Time Lambda 104750000 2095000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23285e+03 1.22081e+04 1.90580e+01 5.66572e+01 -8.94709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41261e+04 -1.52623e+04 -1.23343e+05 3.06815e+04 -9.26612e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 -6.66847e+01 2.04634e-04 DD step 104754999 load imb.: force 23.8% Step Time Lambda 104755000 2095100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04226e+03 1.16773e+04 1.79315e+01 4.39114e+01 -8.89665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41432e+04 -1.49304e+04 -1.23259e+05 3.02012e+04 -9.30575e+04 Temperature Pressure (bar) Constr. rmsd 2.95794e+02 3.27475e+01 1.87275e-04 DD step 104759999 load imb.: force 23.5% Step Time Lambda 104760000 2095200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04696e+03 1.20058e+04 2.16868e+01 5.80987e+01 -8.97789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36084e+04 -1.52634e+04 -1.23518e+05 3.09763e+04 -9.25419e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 -3.94640e+01 2.05895e-04 DD step 104764999 load imb.: force 23.1% Step Time Lambda 104765000 2095300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10234e+03 1.16595e+04 1.32283e+01 4.82534e+01 -8.90549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31396e+04 -1.48765e+04 -1.22248e+05 3.01289e+04 -9.21187e+04 Temperature Pressure (bar) Constr. rmsd 2.95086e+02 -1.49815e+01 1.82095e-04 DD step 104769999 load imb.: force 21.8% Step Time Lambda 104770000 2095400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90616e+03 1.19959e+04 1.28831e+01 7.37325e+01 -8.97623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36357e+04 -1.50062e+04 -1.23416e+05 3.09517e+04 -9.24638e+04 Temperature Pressure (bar) Constr. rmsd 3.03145e+02 -6.18027e+01 1.99111e-04 DD step 104774999 load imb.: force 26.7% Step Time Lambda 104775000 2095500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08384e+03 1.18084e+04 2.62313e+01 6.31705e+01 -8.93584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40646e+04 -1.50651e+04 -1.23507e+05 3.08736e+04 -9.26329e+04 Temperature Pressure (bar) Constr. rmsd 3.02380e+02 -7.78571e+01 1.91927e-04 DD step 104779999 load imb.: force 24.1% Step Time Lambda 104780000 2095600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98652e+03 1.18565e+04 3.22018e+01 5.90954e+01 -8.93091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37201e+04 -1.50298e+04 -1.23125e+05 3.03245e+04 -9.28001e+04 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 -5.18870e+01 1.91154e-04 DD step 104784999 load imb.: force 21.7% Step Time Lambda 104785000 2095700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13419e+03 1.18003e+04 1.63151e+01 4.33599e+01 -8.96064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43147e+04 -1.49981e+04 -1.23925e+05 3.06268e+04 -9.32982e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 -3.28482e+01 1.98795e-04 DD step 104789999 load imb.: force 22.4% Step Time Lambda 104790000 2095800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03716e+03 1.18894e+04 2.29754e+01 4.87923e+01 -8.89099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37714e+04 -1.50737e+04 -1.22757e+05 3.04562e+04 -9.23003e+04 Temperature Pressure (bar) Constr. rmsd 2.98291e+02 8.58775e-01 1.93631e-04 DD step 104794999 load imb.: force 23.9% Step Time Lambda 104795000 2095900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95213e+03 1.19637e+04 1.36123e+01 5.95810e+01 -8.91704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.50131e+04 -1.23691e+05 3.09264e+04 -9.27646e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 1.94745e+01 1.98909e-04 DD step 104799999 load imb.: force 21.6% Step Time Lambda 104800000 2096000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18705e+03 1.20567e+04 1.56838e+01 5.65393e+01 -8.94371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36459e+04 -1.50964e+04 -1.22863e+05 3.06919e+04 -9.21716e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 -5.39332e+01 2.02839e-04 DD step 104804999 load imb.: force 23.2% Step Time Lambda 104805000 2096100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04572e+03 1.20436e+04 1.89766e+01 5.35798e+01 -8.96528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34846e+04 -1.48844e+04 -1.22860e+05 3.05117e+04 -9.23483e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 -3.48773e+01 2.05145e-04 DD step 104809999 load imb.: force 23.7% Step Time Lambda 104810000 2096200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18374e+03 1.19519e+04 1.69037e+01 5.27950e+01 -8.91472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43706e+04 -1.50186e+04 -1.23331e+05 3.08620e+04 -9.24692e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 3.56708e+01 2.04189e-04 DD step 104814999 load imb.: force 23.1% Step Time Lambda 104815000 2096300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96127e+03 1.19731e+04 2.33182e+01 7.78493e+01 -8.88412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33596e+04 -1.49476e+04 -1.22113e+05 3.10463e+04 -9.10666e+04 Temperature Pressure (bar) Constr. rmsd 3.04071e+02 -1.82959e+01 2.11520e-04 DD step 104819999 load imb.: force 23.1% Step Time Lambda 104820000 2096400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11292e+03 1.18578e+04 2.06535e+01 8.34716e+01 -8.91202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48326e+04 -1.50917e+04 -1.23970e+05 3.08180e+04 -9.31516e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 9.45451e+01 2.11952e-04 DD step 104824999 load imb.: force 22.6% Step Time Lambda 104825000 2096500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07389e+03 1.18402e+04 2.99315e+01 7.02112e+01 -8.86617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38038e+04 -1.49996e+04 -1.22451e+05 3.03788e+04 -9.20719e+04 Temperature Pressure (bar) Constr. rmsd 2.97533e+02 4.91715e+01 1.97071e-04 DD step 104829999 load imb.: force 20.9% Step Time Lambda 104830000 2096600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86851e+03 1.19914e+04 1.61118e+01 3.87552e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37926e+04 -1.48105e+04 -1.22948e+05 3.08405e+04 -9.21075e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 -1.24541e+01 2.01212e-04 DD step 104834999 load imb.: force 21.4% Step Time Lambda 104835000 2096700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04949e+03 1.18965e+04 2.84960e+01 5.90824e+01 -8.94495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.51310e+04 -1.24033e+05 3.09413e+04 -9.30915e+04 Temperature Pressure (bar) Constr. rmsd 3.03042e+02 -5.09357e+01 1.95496e-04 DD step 104839999 load imb.: force 19.2% Step Time Lambda 104840000 2096800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01633e+03 1.18009e+04 1.01028e+01 8.18460e+01 -8.94878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35632e+04 -1.50133e+04 -1.23155e+05 3.05979e+04 -9.25573e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 -1.20590e+01 2.09309e-04 DD step 104844999 load imb.: force 20.5% Step Time Lambda 104845000 2096900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05521e+03 1.18671e+04 1.51892e+01 5.99044e+01 -8.91036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40621e+04 -1.50974e+04 -1.23266e+05 3.08322e+04 -9.24334e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 -1.10558e+02 2.01714e-04 DD step 104849999 load imb.: force 20.5% Step Time Lambda 104850000 2097000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01835e+03 1.19286e+04 1.54235e+01 7.76073e+01 -8.89125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41248e+04 -1.50883e+04 -1.23085e+05 3.05902e+04 -9.24953e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 -9.97495e+00 1.85923e-04 DD step 104854999 load imb.: force 21.1% Step Time Lambda 104855000 2097100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13358e+03 1.22232e+04 1.36247e+01 5.41794e+01 -8.91597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.50898e+04 -1.23461e+05 3.05240e+04 -9.29366e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 -3.22797e+01 1.91672e-04 DD step 104859999 load imb.: force 22.3% Step Time Lambda 104860000 2097200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98201e+03 1.18881e+04 8.93613e+00 5.87392e+01 -8.95987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40525e+04 -1.49543e+04 -1.23668e+05 3.03857e+04 -9.32820e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 6.50015e+01 2.03889e-04 DD step 104864999 load imb.: force 24.2% Step Time Lambda 104865000 2097300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91485e+03 1.19607e+04 2.05355e+01 9.61883e+01 -8.92750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40478e+04 -1.49695e+04 -1.23300e+05 3.09555e+04 -9.23445e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 1.36592e+01 1.95219e-04 DD step 104869999 load imb.: force 22.0% Step Time Lambda 104870000 2097400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06954e+03 1.21670e+04 1.59096e+01 5.09774e+01 -8.84224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46179e+04 -1.51136e+04 -1.22850e+05 3.05906e+04 -9.22598e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 3.52442e+01 1.98514e-04 DD step 104874999 load imb.: force 22.4% Step Time Lambda 104875000 2097500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92610e+03 1.19261e+04 1.20029e+01 7.53443e+01 -8.85744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38055e+04 -1.50384e+04 -1.22479e+05 3.07671e+04 -9.17116e+04 Temperature Pressure (bar) Constr. rmsd 3.01337e+02 8.74769e+01 1.91358e-04 DD step 104879999 load imb.: force 21.8% Step Time Lambda 104880000 2097600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18451e+03 1.17652e+04 1.01484e+01 6.35432e+01 -8.92311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38854e+04 -1.48672e+04 -1.22960e+05 3.07514e+04 -9.22090e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 -6.73490e+01 1.91141e-04 DD step 104884999 load imb.: force 22.9% Step Time Lambda 104885000 2097700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89721e+03 1.20270e+04 3.61514e+01 5.26993e+01 -8.91501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39677e+04 -1.49888e+04 -1.23094e+05 3.08998e+04 -9.21937e+04 Temperature Pressure (bar) Constr. rmsd 3.02636e+02 -5.13058e+00 2.00668e-04 DD step 104889999 load imb.: force 24.9% Step Time Lambda 104890000 2097800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88261e+03 1.18955e+04 1.71000e+01 6.92508e+01 -8.89894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41450e+04 -1.49051e+04 -1.23175e+05 3.08067e+04 -9.23684e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 -9.18749e+00 1.98408e-04 DD step 104894999 load imb.: force 18.5% Step Time Lambda 104895000 2097900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85227e+03 1.20934e+04 1.79559e+01 5.66537e+01 -8.92287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44198e+04 -1.49810e+04 -1.23609e+05 3.00955e+04 -9.35137e+04 Temperature Pressure (bar) Constr. rmsd 2.94759e+02 -1.29225e+01 1.91252e-04 DD step 104899999 load imb.: force 23.8% Step Time Lambda 104900000 2098000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11829e+03 1.15962e+04 2.24258e+01 4.34847e+01 -8.92391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36018e+04 -1.49292e+04 -1.22990e+05 3.06767e+04 -9.23130e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 2.80122e+00 2.02222e-04 DD step 104904999 load imb.: force 21.4% Step Time Lambda 104905000 2098100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98064e+03 1.18977e+04 3.11112e+01 6.24753e+01 -8.93827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38226e+04 -1.50803e+04 -1.23314e+05 3.04360e+04 -9.28776e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 1.23045e+00 1.96060e-04 DD step 104909999 load imb.: force 21.3% Step Time Lambda 104910000 2098200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11343e+03 1.16777e+04 1.69806e+01 5.98819e+01 -8.92481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.49159e+04 -1.23493e+05 3.06845e+04 -9.28090e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 9.45925e+01 1.93902e-04 DD step 104914999 load imb.: force 19.3% Step Time Lambda 104915000 2098300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18147e+03 1.18927e+04 6.72515e+00 7.19079e+01 -8.89535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38200e+04 -1.51602e+04 -1.22781e+05 3.06610e+04 -9.21199e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 4.89012e+01 2.03890e-04 DD step 104919999 load imb.: force 22.0% Step Time Lambda 104920000 2098400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22702e+03 1.18786e+04 1.55655e+01 4.69651e+01 -8.85849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41794e+04 -1.50754e+04 -1.22672e+05 3.08786e+04 -9.17929e+04 Temperature Pressure (bar) Constr. rmsd 3.02429e+02 6.51924e+01 2.04596e-04 DD step 104924999 load imb.: force 23.3% Step Time Lambda 104925000 2098500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96944e+03 1.16972e+04 1.38999e+01 6.32311e+01 -8.96048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34893e+04 -1.47859e+04 -1.23136e+05 3.05387e+04 -9.25974e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 -4.56710e+01 1.90419e-04 DD step 104929999 load imb.: force 20.8% Step Time Lambda 104930000 2098600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95369e+03 1.17845e+04 1.40987e+01 6.01934e+01 -8.89389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37850e+04 -1.49462e+04 -1.22858e+05 3.06743e+04 -9.21832e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 4.43676e+01 2.07541e-04 DD step 104934999 load imb.: force 21.9% Step Time Lambda 104935000 2098700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17481e+03 1.18431e+04 1.42555e+01 3.65851e+01 -8.96020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35791e+04 -1.49511e+04 -1.23064e+05 3.06641e+04 -9.23994e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 -4.09163e+01 2.01035e-04 DD step 104939999 load imb.: force 22.5% Step Time Lambda 104940000 2098800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06132e+03 1.17990e+04 2.01021e+01 6.76985e+01 -8.90634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39974e+04 -1.51237e+04 -1.23236e+05 3.04899e+04 -9.27465e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -2.54777e+00 1.90059e-04 DD step 104944999 load imb.: force 20.3% Step Time Lambda 104945000 2098900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12214e+03 1.18224e+04 1.91932e+01 6.97639e+01 -8.92031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38028e+04 -1.51326e+04 -1.23105e+05 3.03331e+04 -9.27719e+04 Temperature Pressure (bar) Constr. rmsd 2.97085e+02 1.55592e+02 1.95376e-04 DD step 104949999 load imb.: force 20.7% Step Time Lambda 104950000 2099000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89681e+03 1.17921e+04 1.16439e+01 5.63057e+01 -8.83534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.49292e+04 -1.22371e+05 3.07284e+04 -9.16428e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 -1.33027e+01 1.96660e-04 DD step 104954999 load imb.: force 20.2% Step Time Lambda 104955000 2099100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12666e+03 1.19600e+04 1.52362e+01 5.99055e+01 -8.88514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42739e+04 -1.50862e+04 -1.23050e+05 3.05606e+04 -9.24891e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 -7.50713e+01 2.08987e-04 DD step 104959999 load imb.: force 21.3% Step Time Lambda 104960000 2099200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00216e+03 1.20214e+04 2.08823e+01 4.16619e+01 -8.91506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41122e+04 -1.50176e+04 -1.23194e+05 3.07758e+04 -9.24185e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 2.34197e+01 2.11861e-04 DD step 104964999 load imb.: force 25.9% Step Time Lambda 104965000 2099300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02817e+03 1.21476e+04 1.37195e+01 5.39085e+01 -8.96969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44794e+04 -1.52088e+04 -1.24142e+05 3.08707e+04 -9.32711e+04 Temperature Pressure (bar) Constr. rmsd 3.02351e+02 2.98346e+00 2.02505e-04 DD step 104969999 load imb.: force 24.2% Step Time Lambda 104970000 2099400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12092e+03 1.18231e+04 1.72973e+01 4.85178e+01 -8.93872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.51221e+04 -1.23489e+05 3.05655e+04 -9.29230e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -9.22262e+01 1.89400e-04 DD step 104974999 load imb.: force 21.7% Step Time Lambda 104975000 2099500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01734e+03 1.17239e+04 2.01684e+01 7.55762e+01 -8.90759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36498e+04 -1.49874e+04 -1.22876e+05 3.10708e+04 -9.18053e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 -5.91311e+01 2.08649e-04 DD step 104979999 load imb.: force 23.9% Step Time Lambda 104980000 2099600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96167e+03 1.19067e+04 2.57133e+01 6.16444e+01 -8.96739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40416e+04 -1.50187e+04 -1.23779e+05 3.09368e+04 -9.28417e+04 Temperature Pressure (bar) Constr. rmsd 3.02999e+02 -4.34952e+00 1.98119e-04 DD step 104984999 load imb.: force 24.0% Step Time Lambda 104985000 2099700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00142e+03 1.18121e+04 2.64277e+01 5.65744e+01 -8.90442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40929e+04 -1.49241e+04 -1.23165e+05 3.09649e+04 -9.21997e+04 Temperature Pressure (bar) Constr. rmsd 3.03274e+02 3.30823e+01 1.95275e-04 DD step 104989999 load imb.: force 25.2% Step Time Lambda 104990000 2099800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12676e+03 1.18373e+04 1.36058e+01 4.40642e+01 -8.93888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41599e+04 -1.50340e+04 -1.23561e+05 3.05642e+04 -9.29967e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 1.21018e+01 2.06930e-04 DD step 104994999 load imb.: force 22.9% Step Time Lambda 104995000 2099900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97738e+03 1.17577e+04 1.60968e+01 6.67182e+01 -8.97397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40600e+04 -1.49737e+04 -1.23956e+05 3.04396e+04 -9.35160e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 -9.81607e+00 2.06672e-04 DD step 104999999 load imb.: force 24.8% Step Time Lambda 105000000 2100000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40425e+03 1.18387e+04 1.57767e+01 4.72779e+01 -8.94528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40096e+04 -1.50572e+04 -1.23214e+05 3.02903e+04 -9.29233e+04 Temperature Pressure (bar) Constr. rmsd 2.96666e+02 5.78232e+01 1.98849e-04 DD step 105004999 load imb.: force 22.3% Step Time Lambda 105005000 2100100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12704e+03 1.18415e+04 1.96398e+01 6.43346e+01 -8.96253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34124e+04 -1.49679e+04 -1.22953e+05 3.07341e+04 -9.22189e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 -5.49239e+01 1.88562e-04 DD step 105009999 load imb.: force 21.6% Step Time Lambda 105010000 2100200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10673e+03 1.18777e+04 1.98182e+01 8.23858e+01 -8.91505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38217e+04 -1.49806e+04 -1.22866e+05 3.07350e+04 -9.21311e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -3.37837e+01 2.04442e-04 DD step 105014999 load imb.: force 23.2% Step Time Lambda 105015000 2100300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18945e+03 1.19950e+04 1.35250e+01 4.97275e+01 -8.96867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34990e+04 -1.51112e+04 -1.23049e+05 3.10985e+04 -9.19507e+04 Temperature Pressure (bar) Constr. rmsd 3.04582e+02 -6.08438e+00 1.99604e-04 DD step 105019999 load imb.: force 22.3% Step Time Lambda 105020000 2100400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97936e+03 1.20135e+04 1.73695e+01 5.67505e+01 -8.94588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36997e+04 -1.51199e+04 -1.23211e+05 3.01023e+04 -9.31092e+04 Temperature Pressure (bar) Constr. rmsd 2.94825e+02 -5.23237e+01 1.88929e-04 DD step 105024999 load imb.: force 23.1% Step Time Lambda 105025000 2100500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23211e+03 1.18293e+04 1.97467e+01 5.60860e+01 -8.92865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39761e+04 -1.49812e+04 -1.23107e+05 3.09729e+04 -9.21336e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 6.33670e+01 2.01935e-04 DD step 105029999 load imb.: force 19.4% Step Time Lambda 105030000 2100600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04553e+03 1.16497e+04 1.81233e+01 6.53493e+01 -8.93387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33854e+04 -1.48671e+04 -1.22813e+05 3.06773e+04 -9.21353e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 4.83647e+01 2.08848e-04 DD step 105034999 load imb.: force 21.5% Step Time Lambda 105035000 2100700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88461e+03 1.18128e+04 1.79762e+01 5.20929e+01 -8.93121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35272e+04 -1.50763e+04 -1.23148e+05 3.01700e+04 -9.29781e+04 Temperature Pressure (bar) Constr. rmsd 2.95488e+02 -1.87258e+01 1.86969e-04 DD step 105039999 load imb.: force 21.3% Step Time Lambda 105040000 2100800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09310e+03 1.19037e+04 1.23547e+01 6.13393e+01 -8.95376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38925e+04 -1.50282e+04 -1.23388e+05 3.03596e+04 -9.30282e+04 Temperature Pressure (bar) Constr. rmsd 2.97345e+02 -1.31357e+01 1.88066e-04 DD step 105044999 load imb.: force 25.9% Step Time Lambda 105045000 2100900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96154e+03 1.17884e+04 2.05653e+01 3.84869e+01 -8.91469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39154e+04 -1.49260e+04 -1.23179e+05 3.09606e+04 -9.22188e+04 Temperature Pressure (bar) Constr. rmsd 3.03231e+02 2.63912e+01 1.84582e-04 DD step 105049999 load imb.: force 21.6% Step Time Lambda 105050000 2101000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02525e+03 1.18329e+04 1.79671e+01 4.98845e+01 -8.88881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39962e+04 -1.50969e+04 -1.23055e+05 3.04151e+04 -9.26401e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 -6.86694e+01 1.88616e-04 DD step 105054999 load imb.: force 20.7% Step Time Lambda 105055000 2101100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27866e+03 1.17657e+04 2.22316e+01 4.30212e+01 -8.97631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38531e+04 -1.49705e+04 -1.23477e+05 3.02835e+04 -9.31935e+04 Temperature Pressure (bar) Constr. rmsd 2.96600e+02 4.91989e+01 1.88264e-04 DD step 105059999 load imb.: force 20.5% Step Time Lambda 105060000 2101200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02238e+03 1.18536e+04 1.66420e+01 8.36730e+01 -8.92305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39384e+04 -1.49489e+04 -1.23142e+05 3.04805e+04 -9.26610e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 -7.19225e+01 1.91561e-04 DD step 105064999 load imb.: force 18.9% Step Time Lambda 105065000 2101300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92117e+03 1.18247e+04 3.49561e+01 6.58717e+01 -8.96125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35813e+04 -1.49269e+04 -1.23274e+05 3.00470e+04 -9.32270e+04 Temperature Pressure (bar) Constr. rmsd 2.94284e+02 -4.80934e+01 1.98860e-04 DD step 105069999 load imb.: force 22.6% Step Time Lambda 105070000 2101400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11387e+03 1.17683e+04 1.37463e+01 6.51530e+01 -8.89650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46238e+04 -1.50545e+04 -1.23682e+05 3.05519e+04 -9.31303e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 -8.41671e+01 1.94974e-04 DD step 105074999 load imb.: force 20.3% Step Time Lambda 105075000 2101500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14673e+03 1.18153e+04 1.43331e+01 7.75642e+01 -8.92754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39014e+04 -1.50628e+04 -1.23186e+05 3.07582e+04 -9.24275e+04 Temperature Pressure (bar) Constr. rmsd 3.01249e+02 2.65541e+01 1.87133e-04 DD step 105079999 load imb.: force 21.6% Step Time Lambda 105080000 2101600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04892e+03 1.18817e+04 2.20629e+01 3.78101e+01 -8.98807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38111e+04 -1.50615e+04 -1.23763e+05 3.12382e+04 -9.25246e+04 Temperature Pressure (bar) Constr. rmsd 3.05950e+02 6.05990e+01 2.07177e-04 DD step 105084999 load imb.: force 22.8% Step Time Lambda 105085000 2101700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14364e+03 1.18431e+04 2.50006e+01 5.93729e+01 -8.91410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46883e+04 -1.52100e+04 -1.23968e+05 3.04052e+04 -9.35630e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 4.60199e+01 1.96675e-04 DD step 105089999 load imb.: force 21.1% Step Time Lambda 105090000 2101800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01991e+03 1.18365e+04 1.65257e+01 5.92096e+01 -8.99015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38091e+04 -1.50723e+04 -1.23851e+05 3.03519e+04 -9.34988e+04 Temperature Pressure (bar) Constr. rmsd 2.97270e+02 -9.21667e+00 1.90590e-04 DD step 105094999 load imb.: force 23.5% Step Time Lambda 105095000 2101900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23219e+03 1.18325e+04 1.26525e+01 4.98021e+01 -8.91601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38026e+04 -1.51826e+04 -1.23018e+05 3.06520e+04 -9.23661e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 -6.75367e+01 1.95598e-04 DD step 105099999 load imb.: force 21.4% Step Time Lambda 105100000 2102000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96217e+03 1.20291e+04 1.49958e+01 4.96684e+01 -8.92852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36169e+04 -1.50721e+04 -1.22918e+05 3.05169e+04 -9.24013e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 4.96922e+01 1.95453e-04 DD step 105104999 load imb.: force 21.8% Step Time Lambda 105105000 2102100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.16826e+04 1.13152e+01 4.46784e+01 -8.92332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37537e+04 -1.49060e+04 -1.23056e+05 3.07547e+04 -9.23015e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 5.47839e+01 2.02737e-04 DD step 105109999 load imb.: force 20.7% Step Time Lambda 105110000 2102200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76665e+03 1.18821e+04 2.02073e+01 6.07207e+01 -8.88267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40915e+04 -1.49455e+04 -1.23134e+05 3.06945e+04 -9.24395e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 4.59911e+01 1.85509e-04 DD step 105114999 load imb.: force 21.8% Step Time Lambda 105115000 2102300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81248e+03 1.18444e+04 2.71593e+01 9.30967e+01 -8.95588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35384e+04 -1.48519e+04 -1.23172e+05 3.05146e+04 -9.26572e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 2.30213e+01 1.87745e-04 Writing checkpoint, step 105115855 at Sat Apr 4 01:10:48 2015 DD step 105119999 load imb.: force 21.5% Step Time Lambda 105120000 2102400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09795e+03 1.17700e+04 1.36068e+01 4.87284e+01 -8.94282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42546e+04 -1.51012e+04 -1.23854e+05 3.01619e+04 -9.36917e+04 Temperature Pressure (bar) Constr. rmsd 2.95409e+02 5.01151e+01 1.95159e-04 DD step 105124999 load imb.: force 20.2% Step Time Lambda 105125000 2102500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97983e+03 1.17648e+04 2.38220e+01 6.29671e+01 -8.97759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40756e+04 -1.50418e+04 -1.24062e+05 3.06010e+04 -9.34608e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 8.25197e+01 1.92237e-04 DD step 105129999 load imb.: force 21.5% Step Time Lambda 105130000 2102600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97542e+03 1.18501e+04 2.99437e+01 6.25471e+01 -8.96239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39928e+04 -1.51349e+04 -1.23834e+05 3.03229e+04 -9.35108e+04 Temperature Pressure (bar) Constr. rmsd 2.96986e+02 2.43011e+01 1.77347e-04 DD step 105134999 load imb.: force 21.9% Step Time Lambda 105135000 2102700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04088e+03 1.18451e+04 1.55159e+01 4.23456e+01 -8.90756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37927e+04 -1.49632e+04 -1.22888e+05 3.06133e+04 -9.22743e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 -3.31771e+01 2.04856e-04 DD step 105139999 load imb.: force 22.9% Step Time Lambda 105140000 2102800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09977e+03 1.16896e+04 1.10568e+01 7.18512e+01 -8.91429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37410e+04 -1.48785e+04 -1.22890e+05 3.06595e+04 -9.22307e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 2.34987e+01 2.03943e-04 DD step 105144999 load imb.: force 22.6% Step Time Lambda 105145000 2102900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04631e+03 1.17248e+04 2.28096e+01 5.76406e+01 -8.95461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33592e+04 -1.49714e+04 -1.23025e+05 3.08913e+04 -9.21339e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 -1.61894e+02 2.16844e-04 DD step 105149999 load imb.: force 19.6% Step Time Lambda 105150000 2103000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83482e+03 1.18455e+04 1.12991e+01 5.80283e+01 -8.94771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37570e+04 -1.48429e+04 -1.23327e+05 3.03991e+04 -9.29282e+04 Temperature Pressure (bar) Constr. rmsd 2.97733e+02 -1.70910e+01 1.88450e-04 DD step 105154999 load imb.: force 22.0% Step Time Lambda 105155000 2103100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07019e+03 1.18863e+04 1.95405e+01 4.28452e+01 -8.90086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40552e+04 -1.50135e+04 -1.23058e+05 3.07116e+04 -9.23468e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 2.52249e+01 2.02659e-04 DD step 105159999 load imb.: force 26.2% Step Time Lambda 105160000 2103200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00522e+03 1.18934e+04 1.41437e+01 7.57599e+01 -8.89350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37926e+04 -1.49598e+04 -1.22699e+05 3.03866e+04 -9.23124e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 -6.53693e+01 2.09825e-04 DD step 105164999 load imb.: force 20.0% Step Time Lambda 105165000 2103300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99174e+03 1.16849e+04 9.90093e+00 7.54218e+01 -8.91295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39068e+04 -1.48490e+04 -1.23123e+05 3.02833e+04 -9.28401e+04 Temperature Pressure (bar) Constr. rmsd 2.96598e+02 -2.12336e-01 1.98170e-04 DD step 105169999 load imb.: force 21.2% Step Time Lambda 105170000 2103400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24811e+03 1.16229e+04 1.85769e+01 4.37673e+01 -8.92871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.50427e+04 -1.23311e+05 3.04855e+04 -9.28252e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 -4.11307e+00 1.94775e-04 DD step 105174999 load imb.: force 22.4% Step Time Lambda 105175000 2103500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16574e+03 1.17366e+04 2.91934e+01 5.33761e+01 -8.96771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35917e+04 -1.49498e+04 -1.23234e+05 3.04228e+04 -9.28110e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 1.23243e+01 2.02365e-04 DD step 105179999 load imb.: force 17.8% Step Time Lambda 105180000 2103600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00303e+03 1.19387e+04 1.84614e+01 4.94961e+01 -8.92848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39816e+04 -1.51134e+04 -1.23370e+05 3.04111e+04 -9.29590e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 -8.25970e+01 1.88056e-04 DD step 105184999 load imb.: force 21.0% Step Time Lambda 105185000 2103700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77240e+03 1.18594e+04 1.72753e+01 3.87888e+01 -8.90109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45836e+04 -1.49647e+04 -1.23871e+05 3.03964e+04 -9.34750e+04 Temperature Pressure (bar) Constr. rmsd 2.97706e+02 -4.86408e+01 1.96615e-04 DD step 105189999 load imb.: force 21.7% Step Time Lambda 105190000 2103800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10188e+03 1.18394e+04 1.38994e+01 7.95783e+01 -8.91840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37397e+04 -1.50714e+04 -1.22960e+05 3.05371e+04 -9.24232e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -3.95296e+01 1.95123e-04 DD step 105194999 load imb.: force 22.4% Step Time Lambda 105195000 2103900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04339e+03 1.20044e+04 9.32545e+00 6.10460e+01 -8.96942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41693e+04 -1.50628e+04 -1.23808e+05 3.07633e+04 -9.30448e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 -5.78769e+01 1.98406e-04 DD step 105199999 load imb.: force 24.0% Step Time Lambda 105200000 2104000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95014e+03 1.18739e+04 1.82747e+01 8.06246e+01 -8.91277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42039e+04 -1.51019e+04 -1.23511e+05 3.10842e+04 -9.24263e+04 Temperature Pressure (bar) Constr. rmsd 3.04442e+02 -8.41968e+00 2.08913e-04 DD step 105204999 load imb.: force 22.0% Step Time Lambda 105205000 2104100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06018e+03 1.18720e+04 1.76891e+01 7.33434e+01 -8.92073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40538e+04 -1.50068e+04 -1.23245e+05 3.04142e+04 -9.28305e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 -6.31298e+01 1.99235e-04 DD step 105209999 load imb.: force 21.4% Step Time Lambda 105210000 2104200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96406e+03 1.16332e+04 1.08202e+01 7.34015e+01 -8.95201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38695e+04 -1.49683e+04 -1.23676e+05 3.06109e+04 -9.30655e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 2.74345e+01 1.97289e-04 DD step 105214999 load imb.: force 22.7% Step Time Lambda 105215000 2104300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90324e+03 1.17309e+04 2.77968e+01 4.39462e+01 -8.97931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33757e+04 -1.48813e+04 -1.23344e+05 3.01146e+04 -9.32296e+04 Temperature Pressure (bar) Constr. rmsd 2.94946e+02 -2.51135e+01 1.93702e-04 DD step 105219999 load imb.: force 21.0% Step Time Lambda 105220000 2104400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06088e+03 1.21309e+04 7.13591e+00 5.37766e+01 -8.93129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38652e+04 -1.51011e+04 -1.23026e+05 3.08330e+04 -9.21934e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 4.73844e+01 2.08018e-04 DD step 105224999 load imb.: force 24.9% Step Time Lambda 105225000 2104500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86697e+03 1.20442e+04 1.18391e+01 8.07521e+01 -8.92446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41924e+04 -1.50843e+04 -1.23518e+05 3.07557e+04 -9.27620e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 7.04120e+01 1.87785e-04 DD step 105229999 load imb.: force 22.2% Step Time Lambda 105230000 2104600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05149e+03 1.20399e+04 3.05860e+01 6.36949e+01 -8.93222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39995e+04 -1.51079e+04 -1.23244e+05 3.10156e+04 -9.22283e+04 Temperature Pressure (bar) Constr. rmsd 3.03770e+02 -1.07731e+01 1.97918e-04 DD step 105234999 load imb.: force 20.0% Step Time Lambda 105235000 2104700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08422e+03 1.19389e+04 2.76450e+01 6.02729e+01 -8.91487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40376e+04 -1.48238e+04 -1.22899e+05 3.03968e+04 -9.25023e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 2.71789e+01 1.96138e-04 DD step 105239999 load imb.: force 22.8% Step Time Lambda 105240000 2104800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02007e+03 1.19134e+04 2.29781e+01 4.89632e+01 -8.93807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42436e+04 -1.50585e+04 -1.23677e+05 3.07877e+04 -9.28897e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 3.44971e+01 1.98135e-04 DD step 105244999 load imb.: force 21.3% Step Time Lambda 105245000 2104900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87413e+03 1.18876e+04 2.27538e+01 6.18206e+01 -8.90689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40735e+04 -1.49986e+04 -1.23295e+05 3.06932e+04 -9.26014e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 3.20084e+01 2.06038e-04 DD step 105249999 load imb.: force 22.7% Step Time Lambda 105250000 2105000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07311e+03 1.17162e+04 2.46133e+01 4.26610e+01 -8.92230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42528e+04 -1.49612e+04 -1.23580e+05 3.05936e+04 -9.29868e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -6.57453e+01 1.94708e-04 DD step 105254999 load imb.: force 23.2% Step Time Lambda 105255000 2105100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99074e+03 1.17125e+04 3.77784e+01 6.78683e+01 -8.90356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33519e+04 -1.49222e+04 -1.22501e+05 3.08768e+04 -9.16240e+04 Temperature Pressure (bar) Constr. rmsd 3.02411e+02 -4.23496e+01 2.05373e-04 DD step 105259999 load imb.: force 20.5% Step Time Lambda 105260000 2105200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01072e+03 1.18773e+04 1.64134e+01 7.77669e+01 -8.91331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38491e+04 -1.49440e+04 -1.22944e+05 3.08585e+04 -9.20855e+04 Temperature Pressure (bar) Constr. rmsd 3.02231e+02 -6.89089e-01 2.02058e-04 DD step 105264999 load imb.: force 23.6% Step Time Lambda 105265000 2105300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92607e+03 1.19531e+04 1.19245e+01 7.27724e+01 -8.90750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43786e+04 -1.50534e+04 -1.23543e+05 3.06676e+04 -9.28755e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 -1.90993e+01 2.03463e-04 DD step 105269999 load imb.: force 25.0% Step Time Lambda 105270000 2105400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01045e+03 1.19386e+04 8.43479e+00 7.21115e+01 -8.95837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40023e+04 -1.49673e+04 -1.23524e+05 3.07774e+04 -9.27464e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 -3.73656e+01 2.07806e-04 DD step 105274999 load imb.: force 23.9% Step Time Lambda 105275000 2105500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01855e+03 1.17364e+04 1.22659e+01 3.94272e+01 -8.90091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35022e+04 -1.49335e+04 -1.22638e+05 3.05946e+04 -9.20437e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 6.42517e+01 2.00214e-04 DD step 105279999 load imb.: force 19.3% Step Time Lambda 105280000 2105600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90150e+03 1.20480e+04 5.96532e+00 4.59713e+01 -8.92296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41146e+04 -1.52031e+04 -1.23546e+05 3.10178e+04 -9.25281e+04 Temperature Pressure (bar) Constr. rmsd 3.03792e+02 1.08687e+01 2.05192e-04 DD step 105284999 load imb.: force 22.7% Step Time Lambda 105285000 2105700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96318e+03 1.18902e+04 1.27699e+01 4.78704e+01 -8.93849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35565e+04 -1.49504e+04 -1.22978e+05 3.10835e+04 -9.18942e+04 Temperature Pressure (bar) Constr. rmsd 3.04436e+02 -4.09851e+01 2.00060e-04 DD step 105289999 load imb.: force 22.5% Step Time Lambda 105290000 2105800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03893e+03 1.18756e+04 1.17220e+01 4.71711e+01 -8.91083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38387e+04 -1.50482e+04 -1.23022e+05 3.05561e+04 -9.24657e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 3.40908e+01 1.96602e-04 DD step 105294999 load imb.: force 22.6% Step Time Lambda 105295000 2105900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87795e+03 1.17549e+04 1.13063e+01 7.23880e+01 -8.89150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41769e+04 -1.49322e+04 -1.23308e+05 3.09166e+04 -9.23910e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 9.41118e+01 2.17287e-04 DD step 105299999 load imb.: force 22.2% Step Time Lambda 105300000 2106000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89982e+03 1.19844e+04 1.04102e+01 5.55957e+01 -8.88848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38164e+04 -1.48763e+04 -1.22627e+05 3.06413e+04 -9.19859e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 -4.87145e+01 1.96728e-04 DD step 105304999 load imb.: force 19.2% Step Time Lambda 105305000 2106100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14366e+03 1.18378e+04 2.18613e+01 6.19634e+01 -8.92454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33092e+04 -1.50576e+04 -1.22547e+05 3.06650e+04 -9.18821e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 -3.83021e+01 2.02298e-04 DD step 105309999 load imb.: force 21.9% Step Time Lambda 105310000 2106200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22595e+03 1.16132e+04 4.26362e+01 9.61944e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34170e+04 -1.48748e+04 -1.22506e+05 3.02187e+04 -9.22870e+04 Temperature Pressure (bar) Constr. rmsd 2.95965e+02 4.05247e+01 1.89245e-04 DD step 105314999 load imb.: force 22.6% Step Time Lambda 105315000 2106300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20449e+03 1.20108e+04 1.53172e+01 5.78839e+01 -8.97010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44070e+04 -1.51335e+04 -1.23953e+05 3.07133e+04 -9.32397e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -1.07696e+02 1.98564e-04 DD step 105319999 load imb.: force 24.6% Step Time Lambda 105320000 2106400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04235e+03 1.18563e+04 3.17176e+01 7.36264e+01 -8.99236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35217e+04 -1.50188e+04 -1.23460e+05 3.03003e+04 -9.31598e+04 Temperature Pressure (bar) Constr. rmsd 2.96764e+02 6.24126e+01 1.98973e-04 DD step 105324999 load imb.: force 22.3% Step Time Lambda 105325000 2106500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02304e+03 1.18766e+04 1.09501e+01 5.74782e+01 -8.90836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35910e+04 -1.48519e+04 -1.22558e+05 3.08042e+04 -9.17542e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 4.37578e+01 1.89478e-04 DD step 105329999 load imb.: force 21.5% Step Time Lambda 105330000 2106600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10795e+03 1.20487e+04 1.59724e+01 6.12544e+01 -8.90661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48185e+04 -1.52438e+04 -1.23894e+05 3.02814e+04 -9.36131e+04 Temperature Pressure (bar) Constr. rmsd 2.96579e+02 -5.98208e+01 1.96479e-04 DD step 105334999 load imb.: force 23.4% Step Time Lambda 105335000 2106700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94277e+03 1.16895e+04 1.38821e+01 6.85874e+01 -8.95946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40210e+04 -1.51171e+04 -1.24018e+05 3.05495e+04 -9.34685e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 7.24162e+01 1.93379e-04 DD step 105339999 load imb.: force 19.0% Step Time Lambda 105340000 2106800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94944e+03 1.18925e+04 1.45712e+01 6.23409e+01 -8.89011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35061e+04 -1.49210e+04 -1.22409e+05 3.10119e+04 -9.13976e+04 Temperature Pressure (bar) Constr. rmsd 3.03733e+02 3.08311e+00 1.93330e-04 DD step 105344999 load imb.: force 20.9% Step Time Lambda 105345000 2106900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90816e+03 1.15978e+04 1.05928e+01 6.31827e+01 -8.91258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30137e+04 -1.48164e+04 -1.22376e+05 3.04925e+04 -9.18837e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 1.93724e+01 1.87114e-04 DD step 105349999 load imb.: force 21.1% Step Time Lambda 105350000 2107000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16098e+03 1.19676e+04 9.55597e+00 5.82664e+01 -8.95499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44542e+04 -1.51644e+04 -1.23972e+05 3.07750e+04 -9.31971e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 5.67918e+01 1.88548e-04 DD step 105354999 load imb.: force 22.3% Step Time Lambda 105355000 2107100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20979e+03 1.19975e+04 2.79712e+01 6.39344e+01 -8.96816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38641e+04 -1.52619e+04 -1.23508e+05 3.05960e+04 -9.29124e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 4.90040e+01 1.96610e-04 DD step 105359999 load imb.: force 21.7% Step Time Lambda 105360000 2107200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10084e+03 1.17575e+04 1.36609e+01 9.00960e+01 -8.96537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36356e+04 -1.49323e+04 -1.23260e+05 3.03646e+04 -9.28949e+04 Temperature Pressure (bar) Constr. rmsd 2.97394e+02 -1.45513e+00 1.94292e-04 DD step 105364999 load imb.: force 25.8% Step Time Lambda 105365000 2107300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07405e+03 1.17827e+04 1.29488e+01 8.85746e+01 -8.88574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39511e+04 -1.50507e+04 -1.22901e+05 3.09233e+04 -9.19777e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 3.69863e+01 1.82840e-04 DD step 105369999 load imb.: force 23.2% Step Time Lambda 105370000 2107400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94482e+03 1.19971e+04 1.62902e+01 6.17752e+01 -8.88901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39149e+04 -1.49621e+04 -1.22747e+05 2.98870e+04 -9.28600e+04 Temperature Pressure (bar) Constr. rmsd 2.92717e+02 1.56215e+01 1.85876e-04 DD step 105374999 load imb.: force 21.2% Step Time Lambda 105375000 2107500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01460e+03 1.18640e+04 2.02706e+01 4.24570e+01 -8.97561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39197e+04 -1.50070e+04 -1.23741e+05 3.08598e+04 -9.28816e+04 Temperature Pressure (bar) Constr. rmsd 3.02244e+02 2.01701e+01 1.87839e-04 DD step 105379999 load imb.: force 24.5% Step Time Lambda 105380000 2107600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93828e+03 1.19446e+04 1.86841e+01 4.84474e+01 -8.92650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39970e+04 -1.49080e+04 -1.23220e+05 3.17840e+04 -9.14360e+04 Temperature Pressure (bar) Constr. rmsd 3.11296e+02 2.54228e+01 2.10663e-04 DD step 105384999 load imb.: force 19.0% Step Time Lambda 105385000 2107700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08407e+03 1.20062e+04 1.38623e+01 5.95339e+01 -8.91600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42150e+04 -1.51201e+04 -1.23331e+05 3.04069e+04 -9.29245e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 1.07604e+01 2.03381e-04 DD step 105389999 load imb.: force 20.5% Step Time Lambda 105390000 2107800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30356e+03 1.19523e+04 9.61693e+00 5.91425e+01 -9.00999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35672e+04 -1.50273e+04 -1.23370e+05 3.04208e+04 -9.29489e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 6.60228e+01 2.05596e-04 DD step 105394999 load imb.: force 20.1% Step Time Lambda 105395000 2107900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15092e+03 1.19603e+04 1.62107e+01 6.64208e+01 -8.94894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38700e+04 -1.50989e+04 -1.23264e+05 3.01942e+04 -9.30702e+04 Temperature Pressure (bar) Constr. rmsd 2.95726e+02 -1.06690e+01 1.85569e-04 DD step 105399999 load imb.: force 19.9% Step Time Lambda 105400000 2108000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95311e+03 1.18306e+04 2.31653e+01 5.60351e+01 -8.90446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35577e+04 -1.49423e+04 -1.22682e+05 3.10765e+04 -9.16052e+04 Temperature Pressure (bar) Constr. rmsd 3.04367e+02 -2.21734e+01 2.00945e-04 DD step 105404999 load imb.: force 22.5% Step Time Lambda 105405000 2108100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96278e+03 1.18927e+04 2.39984e+01 7.77341e+01 -8.91521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32330e+04 -1.49785e+04 -1.22406e+05 3.09212e+04 -9.14851e+04 Temperature Pressure (bar) Constr. rmsd 3.02846e+02 2.43085e-01 2.02391e-04 DD step 105409999 load imb.: force 22.1% Step Time Lambda 105410000 2108200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92615e+03 1.20222e+04 1.44334e+01 4.52890e+01 -8.97936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40870e+04 -1.50307e+04 -1.23903e+05 3.05555e+04 -9.33478e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 -4.12878e+01 2.01052e-04 DD step 105414999 load imb.: force 21.3% Step Time Lambda 105415000 2108300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03290e+03 1.20013e+04 2.54182e+01 7.04174e+01 -8.91825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43457e+04 -1.50253e+04 -1.23423e+05 3.08226e+04 -9.26008e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 -5.11607e+01 1.91041e-04 DD step 105419999 load imb.: force 26.4% Step Time Lambda 105420000 2108400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91366e+03 1.19114e+04 8.72547e+00 5.50693e+01 -8.87462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43083e+04 -1.50636e+04 -1.23229e+05 3.02609e+04 -9.29684e+04 Temperature Pressure (bar) Constr. rmsd 2.96379e+02 4.43969e+01 2.00978e-04 DD step 105424999 load imb.: force 20.2% Step Time Lambda 105425000 2108500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98217e+03 1.19145e+04 2.17467e+01 6.47172e+01 -8.91438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36994e+04 -1.48301e+04 -1.22690e+05 3.08825e+04 -9.18076e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 7.47867e+01 1.87738e-04 DD step 105429999 load imb.: force 25.0% Step Time Lambda 105430000 2108600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94340e+03 1.18559e+04 2.32323e+01 5.64981e+01 -8.92458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35082e+04 -1.49484e+04 -1.22823e+05 3.07296e+04 -9.20938e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 6.15877e+01 2.10785e-04 DD step 105434999 load imb.: force 25.1% Step Time Lambda 105435000 2108700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16395e+03 1.19711e+04 2.48370e+01 4.59732e+01 -8.89753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42509e+04 -1.50644e+04 -1.23085e+05 3.05124e+04 -9.25725e+04 Temperature Pressure (bar) Constr. rmsd 2.98841e+02 8.23193e+01 1.99272e-04 DD step 105439999 load imb.: force 21.0% Step Time Lambda 105440000 2108800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04350e+03 1.19487e+04 2.13797e+01 7.57694e+01 -8.94029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34401e+04 -1.50415e+04 -1.22795e+05 3.04894e+04 -9.23057e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 -3.53987e+01 1.91633e-04 DD step 105444999 load imb.: force 19.8% Step Time Lambda 105445000 2108900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90847e+03 1.17993e+04 8.90587e+00 8.11399e+01 -8.89981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42932e+04 -1.49101e+04 -1.23404e+05 3.07483e+04 -9.26553e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 -4.14189e+01 1.98445e-04 DD step 105449999 load imb.: force 20.3% Step Time Lambda 105450000 2109000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93700e+03 1.17879e+04 2.46414e+01 5.78971e+01 -8.87663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37620e+04 -1.49032e+04 -1.22624e+05 3.03181e+04 -9.23059e+04 Temperature Pressure (bar) Constr. rmsd 2.96939e+02 3.69203e+01 1.87126e-04 DD step 105454999 load imb.: force 19.6% Step Time Lambda 105455000 2109100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11367e+03 1.20239e+04 3.07571e+01 6.13852e+01 -8.92790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42923e+04 -1.51987e+04 -1.23540e+05 3.08999e+04 -9.26405e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 -7.61120e+01 2.04698e-04 DD step 105459999 load imb.: force 23.7% Step Time Lambda 105460000 2109200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07096e+03 1.19841e+04 1.14004e+01 4.94436e+01 -8.91630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37451e+04 -1.49834e+04 -1.22776e+05 3.06832e+04 -9.20925e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 -3.09119e+01 1.95521e-04 DD step 105464999 load imb.: force 21.6% Step Time Lambda 105465000 2109300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04646e+03 1.20122e+04 1.92770e+01 6.13687e+01 -8.95112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37239e+04 -1.50098e+04 -1.23106e+05 3.06830e+04 -9.24227e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -6.21609e-01 1.93655e-04 DD step 105469999 load imb.: force 19.2% Step Time Lambda 105470000 2109400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13118e+03 1.19988e+04 1.98511e+01 5.65533e+01 -8.90444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39461e+04 -1.50336e+04 -1.22818e+05 3.04512e+04 -9.23665e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 3.35557e+00 1.96255e-04 DD step 105474999 load imb.: force 18.7% Step Time Lambda 105475000 2109500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90449e+03 1.18162e+04 5.93212e+01 5.63893e+01 -8.86433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41554e+04 -1.49117e+04 -1.22874e+05 3.04580e+04 -9.24160e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 1.20199e+02 1.98849e-04 DD step 105479999 load imb.: force 23.4% Step Time Lambda 105480000 2109600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16968e+03 1.18345e+04 1.20022e+01 5.92468e+01 -8.93719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41198e+04 -1.49772e+04 -1.23393e+05 2.99871e+04 -9.34063e+04 Temperature Pressure (bar) Constr. rmsd 2.93697e+02 1.17870e+01 1.93596e-04 DD step 105484999 load imb.: force 22.7% Step Time Lambda 105485000 2109700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91681e+03 1.18732e+04 1.65928e+01 6.03301e+01 -8.92283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38314e+04 -1.47945e+04 -1.22987e+05 2.98497e+04 -9.31377e+04 Temperature Pressure (bar) Constr. rmsd 2.92351e+02 -6.06550e+01 1.92907e-04 DD step 105489999 load imb.: force 21.7% Step Time Lambda 105490000 2109800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02979e+03 1.18047e+04 2.04287e+01 4.70307e+01 -8.97687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38243e+04 -1.49594e+04 -1.23650e+05 3.09984e+04 -9.26520e+04 Temperature Pressure (bar) Constr. rmsd 3.03602e+02 7.70401e+00 1.92327e-04 DD step 105494999 load imb.: force 21.7% Step Time Lambda 105495000 2109900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97497e+03 1.18589e+04 1.87744e+01 4.85245e+01 -8.95426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39346e+04 -1.49871e+04 -1.23563e+05 3.02163e+04 -9.33468e+04 Temperature Pressure (bar) Constr. rmsd 2.95942e+02 1.34654e+02 1.98757e-04 DD step 105499999 load imb.: force 22.0% Step Time Lambda 105500000 2110000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93753e+03 1.20723e+04 2.36962e+01 5.85018e+01 -8.93008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48149e+04 -1.51673e+04 -1.24191e+05 3.10242e+04 -9.31666e+04 Temperature Pressure (bar) Constr. rmsd 3.03855e+02 9.05361e+00 1.99260e-04 DD step 105504999 load imb.: force 19.1% Step Time Lambda 105505000 2110100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91211e+03 1.19925e+04 1.07110e+01 5.04020e+01 -8.93925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46335e+04 -1.52231e+04 -1.24283e+05 3.01567e+04 -9.41268e+04 Temperature Pressure (bar) Constr. rmsd 2.95358e+02 1.05371e+01 1.99286e-04 DD step 105509999 load imb.: force 23.2% Step Time Lambda 105510000 2110200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25526e+03 1.18942e+04 2.53661e+01 4.25890e+01 -8.95241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37706e+04 -1.50785e+04 -1.23156e+05 3.06054e+04 -9.25504e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 -2.44902e+00 2.01381e-04 DD step 105514999 load imb.: force 21.7% Step Time Lambda 105515000 2110300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88135e+03 1.19553e+04 1.19168e+01 6.93130e+01 -8.93060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34596e+04 -1.49675e+04 -1.22815e+05 3.05665e+04 -9.22487e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 -1.66080e+01 1.91246e-04 DD step 105519999 load imb.: force 21.9% Step Time Lambda 105520000 2110400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10622e+03 1.21552e+04 1.40126e+01 4.42154e+01 -8.95958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42911e+04 -1.52167e+04 -1.23784e+05 3.07894e+04 -9.29947e+04 Temperature Pressure (bar) Constr. rmsd 3.01555e+02 -8.93859e+00 1.98709e-04 DD step 105524999 load imb.: force 23.1% Step Time Lambda 105525000 2110500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20572e+03 1.21261e+04 1.93493e+01 4.37047e+01 -8.90402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42571e+04 -1.52283e+04 -1.23131e+05 3.10842e+04 -9.20465e+04 Temperature Pressure (bar) Constr. rmsd 3.04442e+02 -1.09625e+01 1.96979e-04 DD step 105529999 load imb.: force 24.7% Step Time Lambda 105530000 2110600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98713e+03 1.20483e+04 1.82915e+01 4.79136e+01 -8.92259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38855e+04 -1.50222e+04 -1.23032e+05 3.10408e+04 -9.19912e+04 Temperature Pressure (bar) Constr. rmsd 3.04017e+02 3.52971e+01 2.08280e-04 DD step 105534999 load imb.: force 22.5% Step Time Lambda 105535000 2110700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98988e+03 1.18901e+04 2.52346e+01 4.76971e+01 -8.95005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38653e+04 -1.49025e+04 -1.23315e+05 3.09946e+04 -9.23208e+04 Temperature Pressure (bar) Constr. rmsd 3.03565e+02 1.96087e+00 1.93301e-04 DD step 105539999 load imb.: force 19.5% Step Time Lambda 105540000 2110800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12569e+03 1.20878e+04 2.04309e+01 4.70123e+01 -8.92021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45754e+04 -1.51754e+04 -1.23672e+05 3.06185e+04 -9.30536e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 1.72844e+01 2.00349e-04 DD step 105544999 load imb.: force 20.8% Step Time Lambda 105545000 2110900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99403e+03 1.17781e+04 2.92311e+01 5.76911e+01 -8.88794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38330e+04 -1.49682e+04 -1.22822e+05 3.04699e+04 -9.23517e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 2.94900e+01 1.95038e-04 DD step 105549999 load imb.: force 22.1% Step Time Lambda 105550000 2111000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95473e+03 1.19535e+04 7.82067e+00 5.44411e+01 -8.94093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40982e+04 -1.50219e+04 -1.23559e+05 3.03732e+04 -9.31857e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 4.66751e+01 1.90516e-04 DD step 105554999 load imb.: force 19.2% Step Time Lambda 105555000 2111100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04668e+03 1.19847e+04 2.88103e+01 5.83428e+01 -8.94034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35722e+04 -1.48913e+04 -1.22748e+05 3.06797e+04 -9.20687e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -2.89157e+01 1.93643e-04 DD step 105559999 load imb.: force 21.6% Step Time Lambda 105560000 2111200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88881e+03 1.18697e+04 1.70295e+01 5.81644e+01 -8.91339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39668e+04 -1.49831e+04 -1.23250e+05 3.09861e+04 -9.22641e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 2.82451e+01 1.92976e-04 DD step 105564999 load imb.: force 21.8% Step Time Lambda 105565000 2111300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09770e+03 1.21316e+04 2.24640e+01 5.09751e+01 -8.88376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43893e+04 -1.51464e+04 -1.23071e+05 3.06306e+04 -9.24399e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -2.05296e+01 1.89361e-04 DD step 105569999 load imb.: force 20.2% Step Time Lambda 105570000 2111400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19735e+03 1.17476e+04 1.83989e+01 6.41025e+01 -8.90140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33504e+04 -1.50745e+04 -1.22412e+05 3.04532e+04 -9.19583e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 -1.32189e+01 1.91906e-04 Writing checkpoint, step 105573330 at Sat Apr 4 01:25:48 2015 DD step 105574999 load imb.: force 22.4% Step Time Lambda 105575000 2111500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99412e+03 1.19087e+04 8.55430e+00 8.05657e+01 -8.92601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38069e+04 -1.50802e+04 -1.23155e+05 3.09483e+04 -9.22070e+04 Temperature Pressure (bar) Constr. rmsd 3.03111e+02 -2.88145e+01 1.86429e-04 DD step 105579999 load imb.: force 19.7% Step Time Lambda 105580000 2111600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94508e+03 1.19321e+04 3.79852e+01 5.30998e+01 -8.88433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42963e+04 -1.50811e+04 -1.23252e+05 3.06397e+04 -9.26126e+04 Temperature Pressure (bar) Constr. rmsd 3.00089e+02 4.66243e+01 1.89272e-04 DD step 105584999 load imb.: force 21.0% Step Time Lambda 105585000 2111700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91070e+03 1.21186e+04 1.84700e+01 5.30413e+01 -8.89489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39473e+04 -1.51786e+04 -1.22974e+05 3.01994e+04 -9.27746e+04 Temperature Pressure (bar) Constr. rmsd 2.95776e+02 -5.72771e+00 1.95198e-04 DD step 105589999 load imb.: force 22.7% Step Time Lambda 105590000 2111800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00168e+03 1.18970e+04 2.26397e+01 8.09273e+01 -8.89582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41831e+04 -1.50749e+04 -1.23214e+05 3.04007e+04 -9.28133e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 7.31289e+01 1.92986e-04 DD step 105594999 load imb.: force 22.6% Step Time Lambda 105595000 2111900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08038e+03 1.17766e+04 1.13990e+01 7.05639e+01 -8.95748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33935e+04 -1.48865e+04 -1.22916e+05 3.04690e+04 -9.24470e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 -3.70685e+00 1.88214e-04 DD step 105599999 load imb.: force 20.7% Step Time Lambda 105600000 2112000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00322e+03 1.19102e+04 1.90992e+01 6.14604e+01 -8.89342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36676e+04 -1.49289e+04 -1.22537e+05 3.03063e+04 -9.22304e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 -6.52356e+00 1.85485e-04 DD step 105604999 load imb.: force 21.5% Step Time Lambda 105605000 2112100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97449e+03 1.19644e+04 1.97422e+01 8.16953e+01 -8.95936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32817e+04 -1.49241e+04 -1.22759e+05 3.01986e+04 -9.25604e+04 Temperature Pressure (bar) Constr. rmsd 2.95769e+02 -1.40664e+01 1.89325e-04 DD step 105609999 load imb.: force 19.8% Step Time Lambda 105610000 2112200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04869e+03 1.19343e+04 1.97554e+01 5.67526e+01 -8.93171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37548e+04 -1.50507e+04 -1.23063e+05 3.04794e+04 -9.25835e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 -5.09795e+01 1.91538e-04 DD step 105614999 load imb.: force 22.8% Step Time Lambda 105615000 2112300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33471e+03 1.19562e+04 1.59540e+01 8.10479e+01 -8.91305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39423e+04 -1.49970e+04 -1.22682e+05 3.06824e+04 -9.19996e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 -7.25732e-01 2.04936e-04 DD step 105619999 load imb.: force 22.5% Step Time Lambda 105620000 2112400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07830e+03 1.19233e+04 2.81487e+01 3.97809e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41202e+04 -1.50348e+04 -1.23408e+05 3.09353e+04 -9.24726e+04 Temperature Pressure (bar) Constr. rmsd 3.02984e+02 2.19461e+01 1.95618e-04 DD step 105624999 load imb.: force 23.3% Step Time Lambda 105625000 2112500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00849e+03 1.17298e+04 1.81249e+01 5.50746e+01 -8.90496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37430e+04 -1.50369e+04 -1.23018e+05 3.07354e+04 -9.22826e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 4.64507e+01 1.89772e-04 DD step 105629999 load imb.: force 18.4% Step Time Lambda 105630000 2112600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11706e+03 1.20498e+04 1.31625e+01 6.19220e+01 -8.90077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42725e+04 -1.50054e+04 -1.23044e+05 3.05596e+04 -9.24841e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 -6.43563e+01 1.94078e-04 DD step 105634999 load imb.: force 21.5% Step Time Lambda 105635000 2112700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94344e+03 1.20243e+04 2.65746e+01 5.55588e+01 -8.88725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40834e+04 -1.51112e+04 -1.23017e+05 3.04750e+04 -9.25423e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 -2.69632e+01 1.88231e-04 DD step 105639999 load imb.: force 19.9% Step Time Lambda 105640000 2112800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12770e+03 1.18343e+04 1.40134e+01 5.16022e+01 -8.91130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33083e+04 -1.50241e+04 -1.22418e+05 3.08596e+04 -9.15582e+04 Temperature Pressure (bar) Constr. rmsd 3.02243e+02 -5.23916e+01 1.94670e-04 DD step 105644999 load imb.: force 23.3% Step Time Lambda 105645000 2112900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89531e+03 1.17765e+04 1.79482e+01 6.89320e+01 -8.92361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38448e+04 -1.48976e+04 -1.23220e+05 3.11273e+04 -9.20925e+04 Temperature Pressure (bar) Constr. rmsd 3.04864e+02 -2.59597e+01 2.01203e-04 DD step 105649999 load imb.: force 20.9% Step Time Lambda 105650000 2113000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04805e+03 1.18705e+04 9.22803e+00 4.83109e+01 -8.89093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38103e+04 -1.49680e+04 -1.22711e+05 3.03211e+04 -9.23903e+04 Temperature Pressure (bar) Constr. rmsd 2.96969e+02 -1.22064e+02 1.92622e-04 DD step 105654999 load imb.: force 23.7% Step Time Lambda 105655000 2113100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94861e+03 1.16002e+04 1.38154e+01 5.36215e+01 -8.95075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38095e+04 -1.49456e+04 -1.23646e+05 3.03611e+04 -9.32853e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 -7.37535e+01 1.88737e-04 DD step 105659999 load imb.: force 22.4% Step Time Lambda 105660000 2113200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91738e+03 1.18647e+04 2.52153e+01 5.07363e+01 -8.91259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36314e+04 -1.50401e+04 -1.22939e+05 3.02127e+04 -9.27266e+04 Temperature Pressure (bar) Constr. rmsd 2.95907e+02 -7.22298e+01 2.05627e-04 DD step 105664999 load imb.: force 25.8% Step Time Lambda 105665000 2113300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08905e+03 1.15750e+04 1.50587e+01 6.81972e+01 -8.95176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33670e+04 -1.48356e+04 -1.22973e+05 3.00949e+04 -9.28780e+04 Temperature Pressure (bar) Constr. rmsd 2.94753e+02 -5.37909e+01 1.92515e-04 DD step 105669999 load imb.: force 22.3% Step Time Lambda 105670000 2113400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17279e+03 1.21491e+04 2.55915e+01 4.64619e+01 -8.95285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.50955e+04 -1.23261e+05 3.05053e+04 -9.27553e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -5.36721e+01 1.93015e-04 DD step 105674999 load imb.: force 21.5% Step Time Lambda 105675000 2113500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03536e+03 1.17766e+04 1.70634e+01 7.47364e+01 -8.94829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30189e+04 -1.49952e+04 -1.22593e+05 3.07146e+04 -9.18786e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 -8.23877e+01 1.92323e-04 DD step 105679999 load imb.: force 20.3% Step Time Lambda 105680000 2113600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93397e+03 1.18773e+04 1.85208e+01 5.30623e+01 -8.94096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48582e+04 -1.49928e+04 -1.24378e+05 3.11817e+04 -9.31960e+04 Temperature Pressure (bar) Constr. rmsd 3.05397e+02 1.35840e+01 2.01755e-04 DD step 105684999 load imb.: force 22.3% Step Time Lambda 105685000 2113700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05336e+03 1.16620e+04 1.27429e+01 6.56778e+01 -8.96874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32599e+04 -1.50092e+04 -1.23163e+05 3.07868e+04 -9.23760e+04 Temperature Pressure (bar) Constr. rmsd 3.01529e+02 -8.48298e+01 2.03161e-04 DD step 105689999 load imb.: force 21.8% Step Time Lambda 105690000 2113800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18627e+03 1.20626e+04 2.38064e+01 4.63143e+01 -8.95140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36713e+04 -1.52483e+04 -1.23115e+05 3.07422e+04 -9.23725e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -2.61496e+01 1.96973e-04 DD step 105694999 load imb.: force 21.7% Step Time Lambda 105695000 2113900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15173e+03 1.18048e+04 1.57886e+01 3.71176e+01 -8.95677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38027e+04 -1.49952e+04 -1.23356e+05 3.11543e+04 -9.22019e+04 Temperature Pressure (bar) Constr. rmsd 3.05128e+02 -1.43646e+01 1.95390e-04 DD step 105699999 load imb.: force 25.0% Step Time Lambda 105700000 2114000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18579e+03 1.20371e+04 2.29601e+01 6.33393e+01 -8.93830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47819e+04 -1.51376e+04 -1.23993e+05 3.05685e+04 -9.34248e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 -6.96606e+01 1.87232e-04 DD step 105704999 load imb.: force 26.1% Step Time Lambda 105705000 2114100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08678e+03 1.16921e+04 1.60269e+01 7.05516e+01 -8.93281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34064e+04 -1.48554e+04 -1.22724e+05 3.04333e+04 -9.22911e+04 Temperature Pressure (bar) Constr. rmsd 2.98067e+02 9.57704e+01 1.91864e-04 DD step 105709999 load imb.: force 20.7% Step Time Lambda 105710000 2114200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06198e+03 1.17594e+04 1.20042e+01 5.99485e+01 -8.92741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42493e+04 -1.50128e+04 -1.23643e+05 3.10086e+04 -9.26343e+04 Temperature Pressure (bar) Constr. rmsd 3.03701e+02 4.75977e+01 1.97548e-04 DD step 105714999 load imb.: force 25.8% Step Time Lambda 105715000 2114300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95377e+03 1.19460e+04 1.75175e+01 7.04840e+01 -8.88379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42255e+04 -1.49694e+04 -1.23045e+05 3.08529e+04 -9.21920e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 5.29879e+01 2.01673e-04 DD step 105719999 load imb.: force 20.0% Step Time Lambda 105720000 2114400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04554e+03 1.18782e+04 1.18775e+01 5.47836e+01 -8.93436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38096e+04 -1.49113e+04 -1.23074e+05 3.04705e+04 -9.26035e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 6.47811e+01 1.86213e-04 DD step 105724999 load imb.: force 23.0% Step Time Lambda 105725000 2114500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92635e+03 1.18068e+04 3.17299e+01 6.47353e+01 -8.98020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37171e+04 -1.50261e+04 -1.23716e+05 3.02158e+04 -9.34998e+04 Temperature Pressure (bar) Constr. rmsd 2.95937e+02 -2.64279e+01 1.96943e-04 DD step 105729999 load imb.: force 21.1% Step Time Lambda 105730000 2114600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99572e+03 1.18296e+04 1.78629e+01 5.71788e+01 -8.88483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38114e+04 -1.49661e+04 -1.22725e+05 3.08931e+04 -9.18324e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 5.48332e+01 2.00842e-04 DD step 105734999 load imb.: force 23.4% Step Time Lambda 105735000 2114700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02837e+03 1.18464e+04 2.31472e+01 5.51223e+01 -8.87503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43354e+04 -1.48860e+04 -1.23019e+05 3.07522e+04 -9.22664e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 -1.73524e+01 1.90749e-04 DD step 105739999 load imb.: force 22.2% Step Time Lambda 105740000 2114800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99561e+03 1.18614e+04 2.40804e+01 6.09610e+01 -8.90239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40879e+04 -1.49652e+04 -1.23135e+05 3.06231e+04 -9.25118e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -8.30016e+01 2.10439e-04 DD step 105744999 load imb.: force 23.0% Step Time Lambda 105745000 2114900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19219e+03 1.19303e+04 3.10891e+01 5.17143e+01 -8.95575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36859e+04 -1.51151e+04 -1.23153e+05 3.08266e+04 -9.23265e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 5.39713e+01 1.96007e-04 DD step 105749999 load imb.: force 21.6% Step Time Lambda 105750000 2115000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86602e+03 1.19843e+04 1.81511e+01 7.01660e+01 -8.98732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42232e+04 -1.50508e+04 -1.24209e+05 3.10752e+04 -9.31334e+04 Temperature Pressure (bar) Constr. rmsd 3.04354e+02 -3.11180e+00 1.98872e-04 DD step 105754999 load imb.: force 22.3% Step Time Lambda 105755000 2115100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94405e+03 1.20475e+04 2.06665e+01 6.14003e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34880e+04 -1.49840e+04 -1.22682e+05 3.02628e+04 -9.24189e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 -2.75910e+01 2.00473e-04 DD step 105759999 load imb.: force 22.3% Step Time Lambda 105760000 2115200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09169e+03 1.17437e+04 3.10434e+01 4.69515e+01 -8.89813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31456e+04 -1.50340e+04 -1.22247e+05 3.07086e+04 -9.15389e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 -6.33791e+01 2.04253e-04 DD step 105764999 load imb.: force 21.8% Step Time Lambda 105765000 2115300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94800e+03 1.18823e+04 1.50627e+01 7.34947e+01 -8.92388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38194e+04 -1.49945e+04 -1.23134e+05 3.10487e+04 -9.20852e+04 Temperature Pressure (bar) Constr. rmsd 3.04094e+02 5.78752e+00 1.97986e-04 DD step 105769999 load imb.: force 21.3% Step Time Lambda 105770000 2115400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99921e+03 1.19975e+04 1.42409e+01 4.37546e+01 -8.94147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38991e+04 -1.50597e+04 -1.23319e+05 3.04523e+04 -9.28666e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 7.07848e+00 1.90210e-04 DD step 105774999 load imb.: force 22.8% Step Time Lambda 105775000 2115500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97617e+03 1.18425e+04 2.56831e+01 4.22211e+01 -8.89729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.50547e+04 -1.23425e+05 3.05914e+04 -9.28339e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 8.98807e+00 2.00433e-04 DD step 105779999 load imb.: force 22.0% Step Time Lambda 105780000 2115600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85313e+03 1.19019e+04 1.73513e+01 5.99194e+01 -8.89029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41549e+04 -1.50984e+04 -1.23324e+05 3.08058e+04 -9.25181e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 1.46132e+01 2.08116e-04 DD step 105784999 load imb.: force 22.7% Step Time Lambda 105785000 2115700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01119e+03 1.20842e+04 7.85625e+00 5.61943e+01 -8.88802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39127e+04 -1.51164e+04 -1.22750e+05 3.10404e+04 -9.17093e+04 Temperature Pressure (bar) Constr. rmsd 3.04013e+02 -1.20002e+01 1.90392e-04 DD step 105789999 load imb.: force 24.9% Step Time Lambda 105790000 2115800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97374e+03 1.18939e+04 1.93340e+01 8.12813e+01 -8.89532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36946e+04 -1.49895e+04 -1.22669e+05 3.05290e+04 -9.21401e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 -1.32362e+01 1.97125e-04 DD step 105794999 load imb.: force 20.6% Step Time Lambda 105795000 2115900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20824e+03 1.21204e+04 1.01196e+01 4.34500e+01 -8.92377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41049e+04 -1.51185e+04 -1.23079e+05 3.08494e+04 -9.22295e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 6.26063e+01 1.92704e-04 DD step 105799999 load imb.: force 24.3% Step Time Lambda 105800000 2116000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97431e+03 1.19192e+04 9.32650e+00 7.02427e+01 -8.87915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45753e+04 -1.49785e+04 -1.23372e+05 3.08238e+04 -9.25485e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 3.61529e+01 1.97132e-04 DD step 105804999 load imb.: force 19.8% Step Time Lambda 105805000 2116100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87539e+03 1.19760e+04 1.63448e+01 6.44322e+01 -8.88386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35603e+04 -1.50677e+04 -1.22534e+05 3.06766e+04 -9.18578e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -1.07968e+02 2.09380e-04 DD step 105809999 load imb.: force 21.9% Step Time Lambda 105810000 2116200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99765e+03 1.19972e+04 2.95467e+01 6.04342e+01 -8.92560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44853e+04 -1.50804e+04 -1.23737e+05 3.01917e+04 -9.35452e+04 Temperature Pressure (bar) Constr. rmsd 2.95701e+02 -1.30756e+00 1.96714e-04 DD step 105814999 load imb.: force 22.5% Step Time Lambda 105815000 2116300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91887e+03 1.19507e+04 1.66227e+01 6.41137e+01 -8.87769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43555e+04 -1.50255e+04 -1.23208e+05 3.06946e+04 -9.25129e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 6.39970e+01 1.98986e-04 DD step 105819999 load imb.: force 24.2% Step Time Lambda 105820000 2116400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93534e+03 1.16554e+04 1.54550e+01 6.08099e+01 -8.90502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33959e+04 -1.48717e+04 -1.22651e+05 3.03976e+04 -9.22531e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 3.46090e+01 1.97718e-04 DD step 105824999 load imb.: force 22.0% Step Time Lambda 105825000 2116500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04581e+03 1.15662e+04 7.22576e+00 5.22591e+01 -8.89209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29334e+04 -1.48910e+04 -1.22074e+05 3.05837e+04 -9.14900e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 -7.71971e+00 1.95284e-04 DD step 105829999 load imb.: force 24.0% Step Time Lambda 105830000 2116600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07297e+03 1.19828e+04 1.73848e+01 5.74905e+01 -8.92398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40299e+04 -1.49870e+04 -1.23126e+05 3.07951e+04 -9.23309e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 6.93458e+01 1.90489e-04 DD step 105834999 load imb.: force 20.6% Step Time Lambda 105835000 2116700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89611e+03 1.19810e+04 1.85263e+01 6.71465e+01 -8.94438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36557e+04 -1.50974e+04 -1.23234e+05 3.06591e+04 -9.25750e+04 Temperature Pressure (bar) Constr. rmsd 3.00278e+02 -1.78218e+02 1.95527e-04 DD step 105839999 load imb.: force 21.4% Step Time Lambda 105840000 2116800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89779e+03 1.19794e+04 1.86679e+01 5.14862e+01 -8.89460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38839e+04 -1.49156e+04 -1.22798e+05 2.98933e+04 -9.29048e+04 Temperature Pressure (bar) Constr. rmsd 2.92778e+02 7.32498e-01 1.79884e-04 DD step 105844999 load imb.: force 21.8% Step Time Lambda 105845000 2116900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82008e+03 1.21888e+04 1.15984e+01 6.75053e+01 -8.92782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41491e+04 -1.50062e+04 -1.23346e+05 3.04070e+04 -9.29385e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 -1.55157e+01 1.97512e-04 DD step 105849999 load imb.: force 22.3% Step Time Lambda 105850000 2117000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12886e+03 1.18559e+04 2.12414e+01 4.96159e+01 -8.90705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42161e+04 -1.50510e+04 -1.23282e+05 3.09502e+04 -9.23318e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 3.66334e+01 2.05689e-04 DD step 105854999 load imb.: force 24.5% Step Time Lambda 105855000 2117100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99366e+03 1.17455e+04 2.63309e+01 4.77550e+01 -8.94222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32602e+04 -1.48916e+04 -1.22761e+05 3.04261e+04 -9.23347e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 -5.29558e+01 1.90146e-04 DD step 105859999 load imb.: force 22.4% Step Time Lambda 105860000 2117200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31486e+03 1.15802e+04 1.75974e+01 5.91843e+01 -8.86838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35353e+04 -1.49498e+04 -1.22197e+05 3.02411e+04 -9.19559e+04 Temperature Pressure (bar) Constr. rmsd 2.96185e+02 -5.08262e+01 1.98203e-04 DD step 105864999 load imb.: force 22.4% Step Time Lambda 105865000 2117300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05946e+03 1.20878e+04 1.00753e+01 7.13853e+01 -8.94372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38352e+04 -1.50472e+04 -1.23091e+05 3.07480e+04 -9.23429e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 -4.48953e+01 1.92934e-04 DD step 105869999 load imb.: force 20.9% Step Time Lambda 105870000 2117400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10021e+03 1.17524e+04 1.54776e+01 5.87483e+01 -8.91195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38086e+04 -1.50725e+04 -1.23074e+05 3.06374e+04 -9.24362e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 1.58892e+01 2.09982e-04 DD step 105874999 load imb.: force 23.5% Step Time Lambda 105875000 2117500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97298e+03 1.19993e+04 1.47430e+01 8.66853e+01 -8.98101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41121e+04 -1.49939e+04 -1.23842e+05 3.00656e+04 -9.37768e+04 Temperature Pressure (bar) Constr. rmsd 2.94466e+02 -2.69889e+01 2.03243e-04 DD step 105879999 load imb.: force 20.0% Step Time Lambda 105880000 2117600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12256e+03 1.19899e+04 1.36760e+01 7.70796e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42452e+04 -1.50635e+04 -1.23667e+05 3.07745e+04 -9.28926e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 -3.60111e+01 1.90102e-04 DD step 105884999 load imb.: force 20.4% Step Time Lambda 105885000 2117700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92789e+03 1.19259e+04 2.02364e+01 4.28495e+01 -8.99986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38560e+04 -1.48238e+04 -1.23761e+05 3.04383e+04 -9.33232e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 4.25948e+01 2.05681e-04 DD step 105889999 load imb.: force 24.1% Step Time Lambda 105890000 2117800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92042e+03 1.19058e+04 1.15718e+01 5.01104e+01 -8.92164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36989e+04 -1.49057e+04 -1.22933e+05 3.09949e+04 -9.19382e+04 Temperature Pressure (bar) Constr. rmsd 3.03567e+02 -4.35636e+01 1.91251e-04 DD step 105894999 load imb.: force 22.1% Step Time Lambda 105895000 2117900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08890e+03 1.20865e+04 2.15610e+01 3.99962e+01 -8.96882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40522e+04 -1.51450e+04 -1.23648e+05 3.00153e+04 -9.36331e+04 Temperature Pressure (bar) Constr. rmsd 2.93973e+02 -1.03338e+02 2.01475e-04 DD step 105899999 load imb.: force 24.3% Step Time Lambda 105900000 2118000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16035e+03 1.20412e+04 1.66827e+01 8.23849e+01 -8.90708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41250e+04 -1.51476e+04 -1.23043e+05 3.01846e+04 -9.28582e+04 Temperature Pressure (bar) Constr. rmsd 2.95631e+02 3.16459e+01 1.85428e-04 DD step 105904999 load imb.: force 20.8% Step Time Lambda 105905000 2118100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00518e+03 1.19477e+04 1.32287e+01 4.36892e+01 -8.95642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38902e+04 -1.50914e+04 -1.23536e+05 3.07625e+04 -9.27735e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 8.35221e+01 1.99402e-04 DD step 105909999 load imb.: force 19.5% Step Time Lambda 105910000 2118200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99564e+03 1.17031e+04 3.45990e+01 6.96717e+01 -8.94708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40055e+04 -1.49093e+04 -1.23583e+05 3.05320e+04 -9.30506e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 7.00922e+01 1.99171e-04 DD step 105914999 load imb.: force 23.1% Step Time Lambda 105915000 2118300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18292e+03 1.18373e+04 1.20981e+01 5.19949e+01 -8.97483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39492e+04 -1.50471e+04 -1.23660e+05 3.08229e+04 -9.28374e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 -2.36423e+01 2.01107e-04 DD step 105919999 load imb.: force 20.5% Step Time Lambda 105920000 2118400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08819e+03 1.19344e+04 1.39289e+01 4.25712e+01 -8.89967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40749e+04 -1.51885e+04 -1.23181e+05 3.05075e+04 -9.26735e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 -1.92778e+01 1.97638e-04 DD step 105924999 load imb.: force 22.4% Step Time Lambda 105925000 2118500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11917e+03 1.17155e+04 1.46427e+01 5.07119e+01 -8.96202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36252e+04 -1.49914e+04 -1.23337e+05 3.01869e+04 -9.31498e+04 Temperature Pressure (bar) Constr. rmsd 2.95654e+02 9.27899e+00 1.91020e-04 DD step 105929999 load imb.: force 22.9% Step Time Lambda 105930000 2118600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92643e+03 1.19418e+04 1.82453e+01 6.13094e+01 -8.95905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37519e+04 -1.50173e+04 -1.23412e+05 3.03216e+04 -9.30903e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 -6.15246e+01 1.92497e-04 DD step 105934999 load imb.: force 20.9% Step Time Lambda 105935000 2118700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14959e+03 1.16664e+04 1.82725e+01 4.76362e+01 -8.92174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39581e+04 -1.49979e+04 -1.23291e+05 3.10588e+04 -9.22327e+04 Temperature Pressure (bar) Constr. rmsd 3.04193e+02 7.33473e+01 2.09497e-04 DD step 105939999 load imb.: force 21.0% Step Time Lambda 105940000 2118800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91914e+03 1.16706e+04 2.78621e+01 6.77964e+01 -8.91131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39141e+04 -1.49551e+04 -1.23297e+05 3.07120e+04 -9.25850e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 5.31908e+01 1.92434e-04 DD step 105944999 load imb.: force 22.8% Step Time Lambda 105945000 2118900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17762e+03 1.19270e+04 1.53439e+01 7.55786e+01 -8.91634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39047e+04 -1.51042e+04 -1.22977e+05 3.06276e+04 -9.23492e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 -1.63816e+00 1.95321e-04 DD step 105949999 load imb.: force 22.1% Step Time Lambda 105950000 2119000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00223e+03 1.17855e+04 1.42672e+01 6.50879e+01 -8.96817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30863e+04 -1.48972e+04 -1.22798e+05 3.04400e+04 -9.23582e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 3.02889e+01 1.98444e-04 DD step 105954999 load imb.: force 21.3% Step Time Lambda 105955000 2119100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09996e+03 1.19301e+04 1.53411e+01 5.73214e+01 -8.94492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44898e+04 -1.52114e+04 -1.24048e+05 3.07462e+04 -9.33015e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 -6.32233e+01 2.11187e-04 DD step 105959999 load imb.: force 21.2% Step Time Lambda 105960000 2119200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95461e+03 1.17832e+04 2.65903e+01 4.30903e+01 -8.92648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38571e+04 -1.49122e+04 -1.23227e+05 3.04802e+04 -9.27464e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 3.02483e+01 1.94722e-04 DD step 105964999 load imb.: force 22.5% Step Time Lambda 105965000 2119300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87517e+03 1.19684e+04 1.46558e+01 5.34049e+01 -8.91797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40005e+04 -1.50313e+04 -1.23300e+05 3.10444e+04 -9.22554e+04 Temperature Pressure (bar) Constr. rmsd 3.04052e+02 -8.51400e+01 2.02878e-04 DD step 105969999 load imb.: force 19.8% Step Time Lambda 105970000 2119400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01906e+03 1.20403e+04 2.46530e+01 7.61204e+01 -8.93115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45786e+04 -1.51546e+04 -1.23885e+05 3.07621e+04 -9.31225e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 -6.49291e+01 1.97946e-04 DD step 105974999 load imb.: force 20.5% Step Time Lambda 105975000 2119500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20850e+03 1.19842e+04 2.88916e+01 8.25175e+01 -8.93406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44843e+04 -1.51082e+04 -1.23629e+05 3.07810e+04 -9.28479e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 8.76596e+01 2.06411e-04 DD step 105979999 load imb.: force 22.9% Step Time Lambda 105980000 2119600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99454e+03 1.21508e+04 2.53964e+01 6.52802e+01 -8.91310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44352e+04 -1.53214e+04 -1.23651e+05 3.07633e+04 -9.28882e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 2.12544e+01 1.88886e-04 DD step 105984999 load imb.: force 21.2% Step Time Lambda 105985000 2119700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02913e+03 1.19891e+04 2.61825e+01 5.09480e+01 -8.93107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42638e+04 -1.50725e+04 -1.23552e+05 3.07734e+04 -9.27783e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 5.12056e+01 1.94324e-04 DD step 105989999 load imb.: force 20.7% Step Time Lambda 105990000 2119800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98991e+03 1.18386e+04 1.18836e+01 6.61962e+01 -8.91662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43980e+04 -1.49707e+04 -1.23628e+05 3.09377e+04 -9.26906e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 1.21277e+02 1.93858e-04 DD step 105994999 load imb.: force 23.5% Step Time Lambda 105995000 2119900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07858e+03 1.20218e+04 2.70915e+01 7.59502e+01 -8.86651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43046e+04 -1.52180e+04 -1.22984e+05 3.09455e+04 -9.20387e+04 Temperature Pressure (bar) Constr. rmsd 3.03084e+02 -6.80914e+00 1.93813e-04 DD step 105999999 load imb.: force 19.2% Step Time Lambda 106000000 2120000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13788e+03 1.19362e+04 1.63061e+01 4.08038e+01 -8.89166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41477e+04 -1.50683e+04 -1.23001e+05 3.09758e+04 -9.20257e+04 Temperature Pressure (bar) Constr. rmsd 3.03380e+02 2.14873e+01 1.88480e-04 DD step 106004999 load imb.: force 23.2% Step Time Lambda 106005000 2120100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82754e+03 1.18495e+04 1.79077e+01 8.46894e+01 -8.94611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39380e+04 -1.49197e+04 -1.23539e+05 3.08599e+04 -9.26792e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 7.88379e+01 2.04279e-04 DD step 106009999 load imb.: force 21.0% Step Time Lambda 106010000 2120200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96308e+03 1.18751e+04 1.66546e+01 6.77949e+01 -8.96760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37255e+04 -1.50010e+04 -1.23480e+05 3.07971e+04 -9.26828e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 -4.80919e+01 2.08166e-04 DD step 106014999 load imb.: force 22.0% Step Time Lambda 106015000 2120300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03116e+03 1.17396e+04 1.82967e+01 6.21292e+01 -8.93062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40523e+04 -1.49959e+04 -1.23503e+05 3.06376e+04 -9.28656e+04 Temperature Pressure (bar) Constr. rmsd 3.00068e+02 4.52338e+01 2.02326e-04 DD step 106019999 load imb.: force 22.1% Step Time Lambda 106020000 2120400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96165e+03 1.18531e+04 1.43285e+01 6.73922e+01 -8.94342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36516e+04 -1.50169e+04 -1.23206e+05 3.03845e+04 -9.28216e+04 Temperature Pressure (bar) Constr. rmsd 2.97590e+02 -1.38136e+02 1.96999e-04 DD step 106024999 load imb.: force 25.6% Step Time Lambda 106025000 2120500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12761e+03 1.19008e+04 2.66277e+01 4.29313e+01 -8.94012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37434e+04 -1.50459e+04 -1.23093e+05 3.07620e+04 -9.23306e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 -4.64201e+01 2.08259e-04 DD step 106029999 load imb.: force 23.7% Step Time Lambda 106030000 2120600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10524e+03 1.17752e+04 2.18463e+01 4.90359e+01 -8.93014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35074e+04 -1.49860e+04 -1.22844e+05 3.04120e+04 -9.24315e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 8.81425e+01 1.82143e-04 Writing checkpoint, step 106030820 at Sat Apr 4 01:40:48 2015 DD step 106034999 load imb.: force 20.9% Step Time Lambda 106035000 2120700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98528e+03 1.20806e+04 2.01489e+01 4.13333e+01 -8.93342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44503e+04 -1.51654e+04 -1.23822e+05 3.04488e+04 -9.33737e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 -1.47245e+01 1.88667e-04 DD step 106039999 load imb.: force 19.9% Step Time Lambda 106040000 2120800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04335e+03 1.18039e+04 1.66791e+01 6.67810e+01 -8.89175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39008e+04 -1.48132e+04 -1.22701e+05 3.04076e+04 -9.22932e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 1.33054e+02 2.06661e-04 DD step 106044999 load imb.: force 20.5% Step Time Lambda 106045000 2120900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97787e+03 1.18211e+04 1.77317e+01 6.39846e+01 -8.87131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40787e+04 -1.49887e+04 -1.22900e+05 3.07495e+04 -9.21503e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 4.44464e+01 2.03178e-04 DD step 106049999 load imb.: force 22.4% Step Time Lambda 106050000 2121000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98668e+03 1.18077e+04 2.92159e+01 8.70464e+01 -8.97839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39611e+04 -1.50732e+04 -1.23908e+05 3.07673e+04 -9.31404e+04 Temperature Pressure (bar) Constr. rmsd 3.01338e+02 -8.65157e+00 1.97065e-04 DD step 106054999 load imb.: force 27.0% Step Time Lambda 106055000 2121100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15939e+03 1.18087e+04 2.05404e+01 6.19408e+01 -8.89285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42539e+04 -1.50303e+04 -1.23162e+05 3.06588e+04 -9.25033e+04 Temperature Pressure (bar) Constr. rmsd 3.00275e+02 9.95552e+01 1.97716e-04 DD step 106059999 load imb.: force 21.4% Step Time Lambda 106060000 2121200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98940e+03 1.20490e+04 1.36395e+01 4.97686e+01 -8.94598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42974e+04 -1.50352e+04 -1.23691e+05 3.00926e+04 -9.35981e+04 Temperature Pressure (bar) Constr. rmsd 2.94730e+02 -8.75031e+01 1.91858e-04 DD step 106064999 load imb.: force 20.5% Step Time Lambda 106065000 2121300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18742e+03 1.19057e+04 1.69500e+01 6.47073e+01 -8.96514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46028e+04 -1.51033e+04 -1.24183e+05 3.09911e+04 -9.31917e+04 Temperature Pressure (bar) Constr. rmsd 3.03530e+02 1.33220e+01 2.05546e-04 DD step 106069999 load imb.: force 21.2% Step Time Lambda 106070000 2121400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85962e+03 1.20550e+04 1.30129e+01 5.57500e+01 -8.91629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43186e+04 -1.49996e+04 -1.23498e+05 3.04140e+04 -9.30838e+04 Temperature Pressure (bar) Constr. rmsd 2.97878e+02 -4.48487e+01 1.89126e-04 DD step 106074999 load imb.: force 21.2% Step Time Lambda 106075000 2121500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02540e+03 1.20993e+04 3.31751e+01 7.51967e+01 -8.94912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45333e+04 -1.50811e+04 -1.23872e+05 3.14299e+04 -9.24426e+04 Temperature Pressure (bar) Constr. rmsd 3.07828e+02 -1.69566e+01 2.04129e-04 DD step 106079999 load imb.: force 23.1% Step Time Lambda 106080000 2121600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16275e+03 1.17891e+04 4.28349e+01 7.43053e+01 -8.94063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43213e+04 -1.49449e+04 -1.23603e+05 3.06841e+04 -9.29194e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 -9.66543e-02 1.96837e-04 DD step 106084999 load imb.: force 23.9% Step Time Lambda 106085000 2121700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22110e+03 1.21499e+04 1.94680e+01 6.68200e+01 -8.95825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44523e+04 -1.52128e+04 -1.23790e+05 3.07307e+04 -9.30596e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 6.41763e+01 1.91044e-04 DD step 106089999 load imb.: force 21.3% Step Time Lambda 106090000 2121800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00101e+03 1.18176e+04 1.71545e+01 7.08872e+01 -8.96444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37127e+04 -1.49878e+04 -1.23438e+05 3.04723e+04 -9.29660e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 4.26481e+01 2.06287e-04 DD step 106094999 load imb.: force 20.7% Step Time Lambda 106095000 2121900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12995e+03 1.19206e+04 7.91438e+00 4.57582e+01 -8.95043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38464e+04 -1.49575e+04 -1.23204e+05 3.07044e+04 -9.24997e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 -3.29070e+01 2.00461e-04 DD step 106099999 load imb.: force 23.4% Step Time Lambda 106100000 2122000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05371e+03 1.18977e+04 1.84590e+01 5.85839e+01 -8.95041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35784e+04 -1.50386e+04 -1.23093e+05 3.04658e+04 -9.26269e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 2.82732e+01 1.94113e-04 DD step 106104999 load imb.: force 25.6% Step Time Lambda 106105000 2122100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89563e+03 1.21188e+04 1.35708e+01 6.69094e+01 -8.89037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46956e+04 -1.50692e+04 -1.23574e+05 3.07813e+04 -9.27922e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 -2.07507e+01 2.07868e-04 DD step 106109999 load imb.: force 19.4% Step Time Lambda 106110000 2122200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26647e+03 1.18699e+04 1.62648e+01 5.91376e+01 -8.94937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43157e+04 -1.51424e+04 -1.23740e+05 3.08050e+04 -9.29351e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 6.10713e+00 1.99388e-04 DD step 106114999 load imb.: force 25.9% Step Time Lambda 106115000 2122300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09334e+03 1.21021e+04 1.29014e+01 4.31007e+01 -8.91056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43977e+04 -1.50469e+04 -1.23299e+05 3.09317e+04 -9.23671e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 1.66917e+01 2.07655e-04 DD step 106119999 load imb.: force 23.0% Step Time Lambda 106120000 2122400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20895e+03 1.19487e+04 1.40318e+01 6.75016e+01 -8.91256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42873e+04 -1.52700e+04 -1.23444e+05 3.06309e+04 -9.28129e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 -5.89942e+01 2.07967e-04 DD step 106124999 load imb.: force 21.2% Step Time Lambda 106125000 2122500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16501e+03 1.17080e+04 1.77024e+01 4.24469e+01 -8.93900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.50673e+04 -1.23497e+05 3.08243e+04 -9.26731e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 4.05745e+01 1.90156e-04 DD step 106129999 load imb.: force 23.2% Step Time Lambda 106130000 2122600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00266e+03 1.19198e+04 1.98083e+01 3.61740e+01 -8.91863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38718e+04 -1.50625e+04 -1.23142e+05 3.10043e+04 -9.21378e+04 Temperature Pressure (bar) Constr. rmsd 3.03659e+02 -5.78060e+01 2.00375e-04 DD step 106134999 load imb.: force 19.6% Step Time Lambda 106135000 2122700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29237e+03 1.20198e+04 1.96358e+01 3.90853e+01 -8.89694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47402e+04 -1.51102e+04 -1.23449e+05 3.04462e+04 -9.30028e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 2.15344e+01 1.98401e-04 DD step 106139999 load imb.: force 20.8% Step Time Lambda 106140000 2122800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01706e+03 1.18804e+04 3.43681e+01 5.14907e+01 -8.89329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42598e+04 -1.51302e+04 -1.23340e+05 3.06358e+04 -9.27038e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 -3.00858e+01 1.86722e-04 DD step 106144999 load imb.: force 20.2% Step Time Lambda 106145000 2122900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06797e+03 1.17961e+04 1.85415e+01 3.10795e+01 -8.97501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34692e+04 -1.48789e+04 -1.23185e+05 3.03364e+04 -9.28481e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 -2.47447e+01 2.00599e-04 DD step 106149999 load imb.: force 20.5% Step Time Lambda 106150000 2123000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16733e+03 1.19561e+04 1.96816e+01 7.03227e+01 -8.93307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33160e+04 -1.50706e+04 -1.22504e+05 3.08644e+04 -9.16395e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 4.38588e+01 2.05034e-04 DD step 106154999 load imb.: force 24.3% Step Time Lambda 106155000 2123100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07410e+03 1.16829e+04 2.30401e+01 7.34010e+01 -8.95974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36285e+04 -1.48881e+04 -1.23261e+05 3.07348e+04 -9.25258e+04 Temperature Pressure (bar) Constr. rmsd 3.01020e+02 -1.68174e+01 1.92916e-04 DD step 106159999 load imb.: force 26.0% Step Time Lambda 106160000 2123200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00647e+03 1.19295e+04 2.22357e+01 5.71103e+01 -8.93172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40939e+04 -1.50967e+04 -1.23492e+05 3.06014e+04 -9.28910e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 -6.09409e-01 1.95709e-04 DD step 106164999 load imb.: force 21.0% Step Time Lambda 106165000 2123300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17747e+03 1.19066e+04 1.71448e+01 4.78465e+01 -8.92767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46835e+04 -1.51294e+04 -1.23940e+05 3.04277e+04 -9.35128e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 5.94691e+01 1.80467e-04 DD step 106169999 load imb.: force 19.0% Step Time Lambda 106170000 2123400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99823e+03 1.18380e+04 2.31260e+01 4.47402e+01 -8.92487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35930e+04 -1.49970e+04 -1.22935e+05 3.11830e+04 -9.17516e+04 Temperature Pressure (bar) Constr. rmsd 3.05409e+02 1.00964e+02 2.13149e-04 DD step 106174999 load imb.: force 25.1% Step Time Lambda 106175000 2123500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19931e+03 1.18210e+04 1.36856e+01 5.28521e+01 -8.93507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.50229e+04 -1.23726e+05 3.04059e+04 -9.33197e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 -7.59425e+01 1.99723e-04 DD step 106179999 load imb.: force 23.3% Step Time Lambda 106180000 2123600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96999e+03 1.21722e+04 3.61169e+01 6.51312e+01 -8.94728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43291e+04 -1.51618e+04 -1.23720e+05 3.07785e+04 -9.29416e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 -3.98168e+01 1.90729e-04 DD step 106184999 load imb.: force 22.1% Step Time Lambda 106185000 2123700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83282e+03 1.18998e+04 9.03587e+00 5.50549e+01 -8.92382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39030e+04 -1.49756e+04 -1.23320e+05 3.05678e+04 -9.27522e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 -1.63320e+01 2.07563e-04 DD step 106189999 load imb.: force 23.0% Step Time Lambda 106190000 2123800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01565e+03 1.19888e+04 1.45107e+01 4.22432e+01 -8.90118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42879e+04 -1.50225e+04 -1.23261e+05 3.05481e+04 -9.27130e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 4.64074e+01 2.00510e-04 DD step 106194999 load imb.: force 23.7% Step Time Lambda 106195000 2123900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97419e+03 1.19107e+04 1.16787e+01 4.52682e+01 -8.89258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43035e+04 -1.51707e+04 -1.23458e+05 3.05729e+04 -9.28853e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 -4.28326e+01 1.98208e-04 DD step 106199999 load imb.: force 23.0% Step Time Lambda 106200000 2124000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97918e+03 1.20510e+04 1.43267e+01 5.00346e+01 -8.91709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43353e+04 -1.51504e+04 -1.23562e+05 3.04135e+04 -9.31485e+04 Temperature Pressure (bar) Constr. rmsd 2.97873e+02 -5.07737e+00 1.92193e-04 DD step 106204999 load imb.: force 21.9% Step Time Lambda 106205000 2124100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91729e+03 1.20453e+04 2.25696e+01 8.03380e+01 -8.90898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47737e+04 -1.50654e+04 -1.23863e+05 3.02761e+04 -9.35873e+04 Temperature Pressure (bar) Constr. rmsd 2.96528e+02 -1.15721e+01 1.90927e-04 DD step 106209999 load imb.: force 20.9% Step Time Lambda 106210000 2124200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89195e+03 1.18852e+04 2.42667e+01 4.69217e+01 -8.98098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34608e+04 -1.49875e+04 -1.23410e+05 3.00031e+04 -9.34066e+04 Temperature Pressure (bar) Constr. rmsd 2.93853e+02 -2.65970e+01 1.85745e-04 DD step 106214999 load imb.: force 21.5% Step Time Lambda 106215000 2124300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20485e+03 1.17139e+04 1.27758e+01 5.53484e+01 -8.95038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35595e+04 -1.49314e+04 -1.23008e+05 3.05884e+04 -9.24194e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -6.58992e+01 1.87702e-04 DD step 106219999 load imb.: force 21.3% Step Time Lambda 106220000 2124400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03439e+03 1.18319e+04 1.04663e+01 6.69489e+01 -8.91801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44266e+04 -1.49662e+04 -1.23629e+05 3.07510e+04 -9.28782e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 -1.08537e+02 1.92897e-04 DD step 106224999 load imb.: force 24.6% Step Time Lambda 106225000 2124500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90852e+03 1.18204e+04 2.52010e+01 4.83295e+01 -8.93985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34793e+04 -1.50357e+04 -1.23111e+05 3.08451e+04 -9.22660e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 -3.24616e+01 2.02532e-04 DD step 106229999 load imb.: force 20.9% Step Time Lambda 106230000 2124600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18361e+03 1.18847e+04 2.32981e+01 6.32283e+01 -8.94921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39407e+04 -1.49625e+04 -1.23240e+05 3.05070e+04 -9.27335e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 3.66788e+01 1.96442e-04 DD step 106234999 load imb.: force 20.9% Step Time Lambda 106235000 2124700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30740e+03 1.17873e+04 1.44382e+01 6.48192e+01 -8.93036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38314e+04 -1.50841e+04 -1.23045e+05 3.04640e+04 -9.25812e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 -5.06115e+01 1.99763e-04 DD step 106239999 load imb.: force 21.9% Step Time Lambda 106240000 2124800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00946e+03 1.19805e+04 1.90828e+01 6.55091e+01 -8.93221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49600e+04 -1.52197e+04 -1.24427e+05 3.09417e+04 -9.34855e+04 Temperature Pressure (bar) Constr. rmsd 3.03046e+02 5.53932e+01 1.97712e-04 DD step 106244999 load imb.: force 23.4% Step Time Lambda 106245000 2124900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07067e+03 1.20688e+04 2.23380e+01 4.08720e+01 -8.92935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46948e+04 -1.51907e+04 -1.23976e+05 3.06233e+04 -9.33529e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 -4.60286e-01 1.87219e-04 DD step 106249999 load imb.: force 23.7% Step Time Lambda 106250000 2125000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85558e+03 1.16229e+04 8.32610e+00 5.81147e+01 -8.94049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35978e+04 -1.49162e+04 -1.23374e+05 3.09564e+04 -9.24175e+04 Temperature Pressure (bar) Constr. rmsd 3.03190e+02 -4.14107e+01 2.04084e-04 DD step 106254999 load imb.: force 22.4% Step Time Lambda 106255000 2125100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03351e+03 1.17788e+04 6.25164e+00 5.15344e+01 -8.87666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35604e+04 -1.49962e+04 -1.22453e+05 3.04011e+04 -9.20519e+04 Temperature Pressure (bar) Constr. rmsd 2.97752e+02 6.70705e+01 2.00630e-04 DD step 106259999 load imb.: force 27.0% Step Time Lambda 106260000 2125200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83974e+03 1.18584e+04 2.31993e+01 4.28093e+01 -8.96409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40626e+04 -1.50353e+04 -1.23975e+05 3.07973e+04 -9.31774e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 1.63383e+01 2.03651e-04 DD step 106264999 load imb.: force 19.5% Step Time Lambda 106265000 2125300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08298e+03 1.20567e+04 2.70212e+01 5.20472e+01 -8.96535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.49691e+04 -1.23862e+05 3.02688e+04 -9.35936e+04 Temperature Pressure (bar) Constr. rmsd 2.96456e+02 -1.83545e+01 1.97529e-04 DD step 106269999 load imb.: force 22.0% Step Time Lambda 106270000 2125400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95918e+03 1.17856e+04 2.80832e+01 7.82132e+01 -8.93179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38648e+04 -1.50063e+04 -1.23338e+05 3.03083e+04 -9.30298e+04 Temperature Pressure (bar) Constr. rmsd 2.96843e+02 -7.66878e+01 1.93984e-04 DD step 106274999 load imb.: force 23.0% Step Time Lambda 106275000 2125500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11069e+03 1.19718e+04 1.12887e+01 4.77126e+01 -8.96078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41929e+04 -1.50935e+04 -1.23753e+05 3.04337e+04 -9.33190e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 5.21280e+01 2.03045e-04 DD step 106279999 load imb.: force 25.1% Step Time Lambda 106280000 2125600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16744e+03 1.16292e+04 1.17634e+01 5.33503e+01 -8.97193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37479e+04 -1.49066e+04 -1.23512e+05 3.11648e+04 -9.23472e+04 Temperature Pressure (bar) Constr. rmsd 3.05232e+02 9.91420e+01 2.05015e-04 DD step 106284999 load imb.: force 20.9% Step Time Lambda 106285000 2125700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28977e+03 1.19850e+04 2.11523e+01 4.86330e+01 -8.95826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48856e+04 -1.51874e+04 -1.24311e+05 3.08536e+04 -9.34576e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 6.47739e+01 1.99645e-04 DD step 106289999 load imb.: force 22.2% Step Time Lambda 106290000 2125800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14960e+03 1.19490e+04 1.44623e+01 5.35126e+01 -8.96063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35808e+04 -1.50265e+04 -1.23047e+05 3.08494e+04 -9.21977e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 -4.38332e+01 1.97949e-04 DD step 106294999 load imb.: force 22.6% Step Time Lambda 106295000 2125900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03577e+03 1.18953e+04 1.59881e+01 5.47267e+01 -8.94584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36823e+04 -1.51534e+04 -1.23292e+05 3.08572e+04 -9.24352e+04 Temperature Pressure (bar) Constr. rmsd 3.02219e+02 -2.57078e+01 2.00546e-04 DD step 106299999 load imb.: force 20.8% Step Time Lambda 106300000 2126000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07711e+03 1.20875e+04 1.04056e+01 6.74367e+01 -8.90432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45566e+04 -1.51843e+04 -1.23542e+05 3.04709e+04 -9.30707e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 1.44706e+01 1.93416e-04 DD step 106304999 load imb.: force 23.2% Step Time Lambda 106305000 2126100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04117e+03 1.17831e+04 1.03774e+01 6.44775e+01 -8.91625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37626e+04 -1.50464e+04 -1.23072e+05 3.05679e+04 -9.25045e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 1.71652e+01 1.92172e-04 DD step 106309999 load imb.: force 19.7% Step Time Lambda 106310000 2126200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16398e+03 1.18052e+04 2.43897e+01 7.08375e+01 -8.91403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34277e+04 -1.50341e+04 -1.22538e+05 3.06301e+04 -9.19076e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 -3.66872e+01 1.84303e-04 DD step 106314999 load imb.: force 22.2% Step Time Lambda 106315000 2126300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17778e+03 1.18740e+04 2.25413e+01 5.86863e+01 -8.88784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38398e+04 -1.50011e+04 -1.22586e+05 3.00286e+04 -9.25577e+04 Temperature Pressure (bar) Constr. rmsd 2.94103e+02 -1.13846e+02 1.90690e-04 DD step 106319999 load imb.: force 21.8% Step Time Lambda 106320000 2126400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07431e+03 1.18802e+04 1.21566e+01 5.70303e+01 -8.96425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34777e+04 -1.51129e+04 -1.23209e+05 3.07964e+04 -9.24131e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 -1.10496e-01 1.94251e-04 DD step 106324999 load imb.: force 23.2% Step Time Lambda 106325000 2126500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02707e+03 1.18343e+04 8.68497e+00 3.93982e+01 -8.92156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35260e+04 -1.49528e+04 -1.22785e+05 3.05164e+04 -9.22686e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 6.74806e+01 2.02174e-04 DD step 106329999 load imb.: force 21.7% Step Time Lambda 106330000 2126600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96547e+03 1.20982e+04 3.06334e+01 6.90066e+01 -8.90455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45317e+04 -1.51237e+04 -1.23538e+05 3.04683e+04 -9.30693e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 -1.01276e+01 1.96570e-04 DD step 106334999 load imb.: force 22.2% Step Time Lambda 106335000 2126700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12401e+03 1.16504e+04 1.65950e+01 6.01562e+01 -8.94126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36613e+04 -1.49297e+04 -1.23152e+05 3.03259e+04 -9.28264e+04 Temperature Pressure (bar) Constr. rmsd 2.97016e+02 5.27517e+01 2.03465e-04 DD step 106339999 load imb.: force 24.8% Step Time Lambda 106340000 2126800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03596e+03 1.18765e+04 1.92001e+01 5.62260e+01 -8.97132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39421e+04 -1.49930e+04 -1.23661e+05 3.05273e+04 -9.31333e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 1.69670e+00 2.06154e-04 DD step 106344999 load imb.: force 19.1% Step Time Lambda 106345000 2126900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11942e+03 1.17593e+04 3.01949e+01 7.34505e+01 -8.96232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36394e+04 -1.49599e+04 -1.23240e+05 3.12585e+04 -9.19816e+04 Temperature Pressure (bar) Constr. rmsd 3.06149e+02 -4.55955e+01 2.07142e-04 DD step 106349999 load imb.: force 22.0% Step Time Lambda 106350000 2127000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03515e+03 1.20328e+04 2.26225e+01 7.67448e+01 -8.94819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.51319e+04 -1.24163e+05 3.03551e+04 -9.38080e+04 Temperature Pressure (bar) Constr. rmsd 2.97301e+02 -5.67921e+01 1.95053e-04 DD step 106354999 load imb.: force 20.5% Step Time Lambda 106355000 2127100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08141e+03 1.20704e+04 3.85541e+01 6.45703e+01 -9.00338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42653e+04 -1.50487e+04 -1.24093e+05 3.08312e+04 -9.32616e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 1.22682e+01 2.00377e-04 DD step 106359999 load imb.: force 18.0% Step Time Lambda 106360000 2127200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91617e+03 1.17007e+04 2.23082e+01 5.03962e+01 -8.93685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40361e+04 -1.48376e+04 -1.23553e+05 3.10350e+04 -9.25176e+04 Temperature Pressure (bar) Constr. rmsd 3.03960e+02 -1.30946e+01 1.95786e-04 DD step 106364999 load imb.: force 23.1% Step Time Lambda 106365000 2127300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08241e+03 1.19747e+04 1.60934e+01 5.51067e+01 -8.91494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43646e+04 -1.51544e+04 -1.23540e+05 3.09465e+04 -9.25936e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 -4.90215e+00 1.97255e-04 DD step 106369999 load imb.: force 22.1% Step Time Lambda 106370000 2127400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94003e+03 1.19647e+04 1.47362e+01 4.94115e+01 -8.90946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42923e+04 -1.48680e+04 -1.23286e+05 3.05860e+04 -9.27001e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 1.19082e+01 1.88422e-04 DD step 106374999 load imb.: force 21.4% Step Time Lambda 106375000 2127500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07199e+03 1.17698e+04 1.82874e+01 4.66486e+01 -8.94194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41444e+04 -1.50260e+04 -1.23683e+05 3.13243e+04 -9.23587e+04 Temperature Pressure (bar) Constr. rmsd 3.06794e+02 4.66318e+01 2.05552e-04 DD step 106379999 load imb.: force 25.4% Step Time Lambda 106380000 2127600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12732e+03 1.18619e+04 2.08177e+01 4.20914e+01 -8.94370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38671e+04 -1.50781e+04 -1.23330e+05 3.08684e+04 -9.24616e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 4.46253e+00 1.95765e-04 DD step 106384999 load imb.: force 22.2% Step Time Lambda 106385000 2127700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97879e+03 1.18430e+04 1.78451e+01 6.99604e+01 -8.92086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35677e+04 -1.50135e+04 -1.22880e+05 3.03850e+04 -9.24952e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 3.62553e+01 1.97340e-04 DD step 106389999 load imb.: force 23.9% Step Time Lambda 106390000 2127800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17008e+03 1.19494e+04 1.74190e+01 5.02101e+01 -8.93737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.50663e+04 -1.23980e+05 3.08565e+04 -9.31233e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 7.02904e+01 1.93072e-04 DD step 106394999 load imb.: force 20.8% Step Time Lambda 106395000 2127900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14413e+03 1.19400e+04 1.56033e+01 6.37574e+01 -8.90979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40289e+04 -1.51287e+04 -1.23092e+05 3.10236e+04 -9.20685e+04 Temperature Pressure (bar) Constr. rmsd 3.03848e+02 6.11091e+00 2.05547e-04 DD step 106399999 load imb.: force 20.5% Step Time Lambda 106400000 2128000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12455e+03 1.18026e+04 6.76226e+00 6.61478e+01 -8.92295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38600e+04 -1.50601e+04 -1.23150e+05 3.05622e+04 -9.25873e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 4.55977e+01 2.00757e-04 DD step 106404999 load imb.: force 21.4% Step Time Lambda 106405000 2128100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00139e+03 1.19478e+04 2.39512e+01 5.59463e+01 -8.96243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38123e+04 -1.49561e+04 -1.23364e+05 3.04470e+04 -9.29166e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 -1.21072e+02 1.91926e-04 DD step 106409999 load imb.: force 19.9% Step Time Lambda 106410000 2128200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03837e+03 1.16953e+04 1.84847e+01 5.34000e+01 -8.93862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39652e+04 -1.50516e+04 -1.23597e+05 3.01250e+04 -9.34724e+04 Temperature Pressure (bar) Constr. rmsd 2.95048e+02 -1.19579e+02 1.96084e-04 DD step 106414999 load imb.: force 19.6% Step Time Lambda 106415000 2128300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86912e+03 1.19038e+04 2.68835e+01 7.19320e+01 -9.00309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32311e+04 -1.49788e+04 -1.23369e+05 3.04938e+04 -9.28752e+04 Temperature Pressure (bar) Constr. rmsd 2.98660e+02 -1.07392e+02 1.97051e-04 DD step 106419999 load imb.: force 20.6% Step Time Lambda 106420000 2128400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16090e+03 1.15680e+04 5.10479e+00 6.63361e+01 -8.91580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36251e+04 -1.50562e+04 -1.23039e+05 3.13106e+04 -9.17284e+04 Temperature Pressure (bar) Constr. rmsd 3.06659e+02 1.04201e+01 2.12736e-04 DD step 106424999 load imb.: force 23.9% Step Time Lambda 106425000 2128500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97949e+03 1.18046e+04 1.27611e+01 5.38982e+01 -8.95690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35495e+04 -1.49172e+04 -1.23185e+05 3.04351e+04 -9.27498e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 -3.62208e+01 1.95311e-04 DD step 106429999 load imb.: force 24.7% Step Time Lambda 106430000 2128600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33614e+03 1.18491e+04 1.16396e+01 5.51219e+01 -8.94878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35952e+04 -1.50581e+04 -1.22889e+05 3.00587e+04 -9.28305e+04 Temperature Pressure (bar) Constr. rmsd 2.94398e+02 -1.58005e+01 1.93207e-04 DD step 106434999 load imb.: force 21.7% Step Time Lambda 106435000 2128700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17054e+03 1.20030e+04 1.69420e+01 6.36813e+01 -8.97879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43434e+04 -1.50271e+04 -1.23904e+05 3.05946e+04 -9.33096e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -3.42633e+00 2.04090e-04 DD step 106439999 load imb.: force 20.8% Step Time Lambda 106440000 2128800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96900e+03 1.21461e+04 2.86852e+01 6.45815e+01 -8.96755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37451e+04 -1.50911e+04 -1.23303e+05 3.04941e+04 -9.28093e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 -3.65658e+01 1.98198e-04 DD step 106444999 load imb.: force 22.4% Step Time Lambda 106445000 2128900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93051e+03 1.18723e+04 1.50170e+01 4.18968e+01 -8.90976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40708e+04 -1.49533e+04 -1.23262e+05 3.06142e+04 -9.26478e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 -3.51081e+01 2.06182e-04 DD step 106449999 load imb.: force 23.4% Step Time Lambda 106450000 2129000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06680e+03 1.18278e+04 1.15483e+01 4.58189e+01 -8.95122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.50179e+04 -1.23517e+05 3.06223e+04 -9.28946e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 3.25409e+01 2.09711e-04 DD step 106454999 load imb.: force 20.0% Step Time Lambda 106455000 2129100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06176e+03 1.16996e+04 2.02450e+01 6.42230e+01 -8.94084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39635e+04 -1.49138e+04 -1.23440e+05 3.05542e+04 -9.28857e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 -5.03460e+01 1.79503e-04 DD step 106459999 load imb.: force 24.0% Step Time Lambda 106460000 2129200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85617e+03 1.19130e+04 1.27335e+01 5.94419e+01 -8.90935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39115e+04 -1.49838e+04 -1.23147e+05 3.01726e+04 -9.29749e+04 Temperature Pressure (bar) Constr. rmsd 2.95513e+02 -1.02685e+02 1.92246e-04 DD step 106464999 load imb.: force 23.7% Step Time Lambda 106465000 2129300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98545e+03 1.20151e+04 1.08769e+01 7.50679e+01 -8.93051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42844e+04 -1.50296e+04 -1.23533e+05 3.05661e+04 -9.29665e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 -9.51493e+01 1.93869e-04 DD step 106469999 load imb.: force 22.9% Step Time Lambda 106470000 2129400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14855e+03 1.19188e+04 2.10522e+01 5.66201e+01 -8.96228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44324e+04 -1.51287e+04 -1.24039e+05 3.02142e+04 -9.38247e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 -5.24817e+01 1.97361e-04 DD step 106474999 load imb.: force 23.1% Step Time Lambda 106475000 2129500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91864e+03 1.19485e+04 1.97442e+01 8.45366e+01 -8.91733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39545e+04 -1.49704e+04 -1.23127e+05 3.05688e+04 -9.25580e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 -3.01454e+01 1.96163e-04 DD step 106479999 load imb.: force 19.5% Step Time Lambda 106480000 2129600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99348e+03 1.19781e+04 1.75996e+01 7.34553e+01 -8.93519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43351e+04 -1.50628e+04 -1.23687e+05 3.10957e+04 -9.25916e+04 Temperature Pressure (bar) Constr. rmsd 3.04554e+02 4.10811e+01 1.97136e-04 DD step 106484999 load imb.: force 22.3% Step Time Lambda 106485000 2129700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19775e+03 1.18182e+04 1.81582e+01 6.88256e+01 -8.92787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45581e+04 -1.51289e+04 -1.23863e+05 3.05525e+04 -9.33103e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 -3.75207e+01 1.93784e-04 Writing checkpoint, step 106487460 at Sat Apr 4 01:55:48 2015 DD step 106489999 load imb.: force 23.5% Step Time Lambda 106490000 2129800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85889e+03 1.17212e+04 1.32483e+01 8.39116e+01 -8.94357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36707e+04 -1.48707e+04 -1.23300e+05 3.07261e+04 -9.25737e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 -8.02226e+00 2.00031e-04 DD step 106494999 load imb.: force 22.0% Step Time Lambda 106495000 2129900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99997e+03 1.18550e+04 1.82059e+01 5.39944e+01 -8.94056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38778e+04 -1.49427e+04 -1.23299e+05 3.07579e+04 -9.25411e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 -5.61924e+01 2.00035e-04 DD step 106499999 load imb.: force 22.0% Step Time Lambda 106500000 2130000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93002e+03 1.19026e+04 1.89506e+01 7.08797e+01 -8.89856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36651e+04 -1.49008e+04 -1.22629e+05 3.02074e+04 -9.24216e+04 Temperature Pressure (bar) Constr. rmsd 2.95855e+02 4.73856e+01 1.88147e-04 DD step 106504999 load imb.: force 20.2% Step Time Lambda 106505000 2130100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09094e+03 1.17130e+04 1.95333e+01 5.03214e+01 -8.88002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37211e+04 -1.50445e+04 -1.22692e+05 3.08066e+04 -9.18854e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 6.74580e+01 2.06840e-04 DD step 106509999 load imb.: force 23.4% Step Time Lambda 106510000 2130200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22298e+03 1.17222e+04 3.01080e+01 5.44271e+01 -8.92601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35373e+04 -1.49514e+04 -1.22719e+05 3.09475e+04 -9.17716e+04 Temperature Pressure (bar) Constr. rmsd 3.03103e+02 7.10861e+01 1.96566e-04 DD step 106514999 load imb.: force 22.0% Step Time Lambda 106515000 2130300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08198e+03 1.17663e+04 1.50637e+01 6.38334e+01 -8.97035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40079e+04 -1.50283e+04 -1.23813e+05 3.05596e+04 -9.32530e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 1.82865e+01 1.88900e-04 DD step 106519999 load imb.: force 20.9% Step Time Lambda 106520000 2130400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05280e+03 1.20159e+04 1.85673e+01 5.27325e+01 -8.92209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.50289e+04 -1.23413e+05 3.07746e+04 -9.26386e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 4.60812e+01 1.97142e-04 DD step 106524999 load imb.: force 22.3% Step Time Lambda 106525000 2130500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15101e+03 1.20509e+04 1.13761e+01 5.21575e+01 -8.85547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38060e+04 -1.51912e+04 -1.22286e+05 3.05976e+04 -9.16889e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 -9.45226e+01 2.01225e-04 DD step 106529999 load imb.: force 24.8% Step Time Lambda 106530000 2130600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83977e+03 1.20005e+04 3.52715e+01 5.54080e+01 -8.93289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43984e+04 -1.50104e+04 -1.23807e+05 3.04866e+04 -9.33202e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 3.67751e+01 1.95886e-04 DD step 106534999 load imb.: force 20.5% Step Time Lambda 106535000 2130700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22829e+03 1.19800e+04 2.47681e+01 4.97714e+01 -8.90912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37120e+04 -1.51192e+04 -1.22640e+05 3.04452e+04 -9.21943e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 -1.24252e+01 1.96692e-04 DD step 106539999 load imb.: force 19.1% Step Time Lambda 106540000 2130800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20390e+03 1.20598e+04 2.37217e+01 5.67128e+01 -8.94785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40755e+04 -1.49978e+04 -1.23208e+05 3.02687e+04 -9.29389e+04 Temperature Pressure (bar) Constr. rmsd 2.96455e+02 -2.51742e+01 2.06415e-04 DD step 106544999 load imb.: force 19.3% Step Time Lambda 106545000 2130900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03895e+03 1.20226e+04 1.68491e+01 7.20313e+01 -8.95136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44883e+04 -1.51728e+04 -1.24024e+05 3.04411e+04 -9.35831e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 6.22964e+01 1.95816e-04 DD step 106549999 load imb.: force 19.7% Step Time Lambda 106550000 2131000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06660e+03 1.20715e+04 2.08881e+01 6.08404e+01 -8.94190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41151e+04 -1.51083e+04 -1.23423e+05 3.09362e+04 -9.24863e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -4.32810e+01 2.01821e-04 DD step 106554999 load imb.: force 22.9% Step Time Lambda 106555000 2131100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08099e+03 1.18596e+04 8.87446e+00 7.73637e+01 -8.96982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41808e+04 -1.48838e+04 -1.23736e+05 3.09174e+04 -9.28186e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 7.06655e+01 2.00883e-04 DD step 106559999 load imb.: force 21.4% Step Time Lambda 106560000 2131200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20079e+03 1.17825e+04 2.48730e+01 4.91606e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37640e+04 -1.49915e+04 -1.22905e+05 3.09109e+04 -9.19936e+04 Temperature Pressure (bar) Constr. rmsd 3.02745e+02 6.32410e+01 2.07237e-04 DD step 106564999 load imb.: force 20.5% Step Time Lambda 106565000 2131300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95132e+03 1.17691e+04 1.40968e+01 5.07184e+01 -8.92650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33921e+04 -1.49877e+04 -1.22860e+05 3.06103e+04 -9.22493e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 2.47608e+01 2.16071e-04 DD step 106569999 load imb.: force 22.5% Step Time Lambda 106570000 2131400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96481e+03 1.18340e+04 1.13433e+01 8.24175e+01 -8.96128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40658e+04 -1.50515e+04 -1.23838e+05 3.03063e+04 -9.35313e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 3.89449e+01 1.90167e-04 DD step 106574999 load imb.: force 21.9% Step Time Lambda 106575000 2131500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87897e+03 1.18518e+04 2.18587e+01 5.40601e+01 -8.96135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32214e+04 -1.48712e+04 -1.22899e+05 3.08048e+04 -9.20947e+04 Temperature Pressure (bar) Constr. rmsd 3.01705e+02 -3.11477e+01 1.82952e-04 DD step 106579999 load imb.: force 19.6% Step Time Lambda 106580000 2131600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17704e+03 1.20577e+04 1.79320e+01 4.01671e+01 -8.90194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43112e+04 -1.51423e+04 -1.23180e+05 3.08641e+04 -9.23161e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 6.56642e+01 1.96821e-04 DD step 106584999 load imb.: force 22.3% Step Time Lambda 106585000 2131700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98886e+03 1.20157e+04 1.64692e+01 4.89565e+01 -8.95004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37956e+04 -1.51945e+04 -1.23421e+05 3.08554e+04 -9.25651e+04 Temperature Pressure (bar) Constr. rmsd 3.02201e+02 -2.34765e+01 1.93430e-04 DD step 106589999 load imb.: force 18.2% Step Time Lambda 106590000 2131800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04916e+03 1.20446e+04 1.60829e+01 6.40054e+01 -8.98073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38969e+04 -1.50584e+04 -1.23589e+05 3.08171e+04 -9.27717e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 4.54761e+00 1.93948e-04 DD step 106594999 load imb.: force 21.1% Step Time Lambda 106595000 2131900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96991e+03 1.16872e+04 1.12135e+01 5.68618e+01 -8.91324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40720e+04 -1.49992e+04 -1.23478e+05 3.06709e+04 -9.28076e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 4.27104e+01 2.04564e-04 DD step 106599999 load imb.: force 22.0% Step Time Lambda 106600000 2132000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07478e+03 1.17802e+04 8.16652e+00 5.78407e+01 -8.93407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38057e+04 -1.48540e+04 -1.23079e+05 3.06452e+04 -9.24343e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 8.69013e+00 1.98510e-04 DD step 106604999 load imb.: force 23.1% Step Time Lambda 106605000 2132100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01535e+03 1.15987e+04 2.95340e+01 5.87322e+01 -8.92754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35306e+04 -1.48363e+04 -1.22940e+05 3.08767e+04 -9.20632e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 -1.68358e+01 1.90932e-04 DD step 106609999 load imb.: force 21.0% Step Time Lambda 106610000 2132200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05320e+03 1.18541e+04 2.67770e+01 6.44984e+01 -8.95363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44464e+04 -1.48741e+04 -1.23858e+05 3.06419e+04 -9.32163e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 1.23182e+02 2.10762e-04 DD step 106614999 load imb.: force 20.7% Step Time Lambda 106615000 2132300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91443e+03 1.22056e+04 3.43815e+01 4.56760e+01 -8.95227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44251e+04 -1.51324e+04 -1.23880e+05 3.07004e+04 -9.31798e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 -3.69978e+01 2.07095e-04 DD step 106619999 load imb.: force 23.1% Step Time Lambda 106620000 2132400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21222e+03 1.18696e+04 1.34071e+01 6.20394e+01 -8.86779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42129e+04 -1.52203e+04 -1.22954e+05 3.11010e+04 -9.18529e+04 Temperature Pressure (bar) Constr. rmsd 3.04606e+02 -3.12051e+01 2.04727e-04 DD step 106624999 load imb.: force 21.5% Step Time Lambda 106625000 2132500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12990e+03 1.19535e+04 1.59212e+01 7.91621e+01 -8.92605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40192e+04 -1.50218e+04 -1.23123e+05 3.04154e+04 -9.27078e+04 Temperature Pressure (bar) Constr. rmsd 2.97891e+02 4.36697e+01 1.99089e-04 DD step 106629999 load imb.: force 19.6% Step Time Lambda 106630000 2132600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07253e+03 1.18831e+04 1.49864e+01 7.41105e+01 -8.95140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36915e+04 -1.49412e+04 -1.23102e+05 3.13230e+04 -9.17789e+04 Temperature Pressure (bar) Constr. rmsd 3.06781e+02 1.11978e+02 2.08198e-04 DD step 106634999 load imb.: force 20.4% Step Time Lambda 106635000 2132700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91303e+03 1.20332e+04 1.24873e+01 6.19567e+01 -8.88503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37176e+04 -1.51033e+04 -1.22651e+05 3.07686e+04 -9.18819e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 1.91188e+01 2.03484e-04 DD step 106639999 load imb.: force 20.2% Step Time Lambda 106640000 2132800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16053e+03 1.18263e+04 1.69102e+01 5.53476e+01 -8.94656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36185e+04 -1.50778e+04 -1.23103e+05 3.07204e+04 -9.23825e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 -3.76677e+01 1.83319e-04 DD step 106644999 load imb.: force 20.1% Step Time Lambda 106645000 2132900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92025e+03 1.18684e+04 1.19492e+01 5.38536e+01 -8.95468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37617e+04 -1.49242e+04 -1.23378e+05 3.03623e+04 -9.30159e+04 Temperature Pressure (bar) Constr. rmsd 2.97371e+02 4.96301e+01 2.11026e-04 DD step 106649999 load imb.: force 23.0% Step Time Lambda 106650000 2133000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06796e+03 1.18357e+04 9.44543e+00 8.70117e+01 -8.97052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.50956e+04 -1.23909e+05 3.12764e+04 -9.26326e+04 Temperature Pressure (bar) Constr. rmsd 3.06324e+02 1.12501e+01 2.05195e-04 DD step 106654999 load imb.: force 24.1% Step Time Lambda 106655000 2133100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31652e+03 1.18731e+04 1.36806e+01 4.20218e+01 -8.93796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41604e+04 -1.51251e+04 -1.23420e+05 3.02871e+04 -9.31327e+04 Temperature Pressure (bar) Constr. rmsd 2.96636e+02 -7.68889e+00 2.02499e-04 DD step 106659999 load imb.: force 21.8% Step Time Lambda 106660000 2133200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13818e+03 1.20014e+04 8.65823e+00 5.04249e+01 -8.89701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35934e+04 -1.49663e+04 -1.22331e+05 3.08851e+04 -9.14460e+04 Temperature Pressure (bar) Constr. rmsd 3.02492e+02 -1.72329e+01 2.00630e-04 DD step 106664999 load imb.: force 21.6% Step Time Lambda 106665000 2133300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15911e+03 1.18948e+04 2.75949e+01 4.83167e+01 -8.94018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41881e+04 -1.50399e+04 -1.23500e+05 3.04322e+04 -9.30677e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 -9.13481e+01 1.97660e-04 DD step 106669999 load imb.: force 21.9% Step Time Lambda 106670000 2133400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24728e+03 1.19771e+04 1.66979e+01 8.31047e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35477e+04 -1.50818e+04 -1.22762e+05 3.09407e+04 -9.18212e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 4.22168e+01 2.12119e-04 DD step 106674999 load imb.: force 25.2% Step Time Lambda 106675000 2133500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89893e+03 1.19651e+04 3.33367e+01 5.26742e+01 -8.96428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32223e+04 -1.49826e+04 -1.22898e+05 3.07340e+04 -9.21637e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 -3.52529e+01 2.06365e-04 DD step 106679999 load imb.: force 20.4% Step Time Lambda 106680000 2133600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10748e+03 1.18926e+04 2.14586e+01 4.77626e+01 -8.90872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40097e+04 -1.50671e+04 -1.23095e+05 3.04231e+04 -9.26715e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 -1.21870e+01 2.05327e-04 DD step 106684999 load imb.: force 19.8% Step Time Lambda 106685000 2133700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11139e+03 1.18373e+04 1.40399e+01 6.71108e+01 -8.92094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39525e+04 -1.49946e+04 -1.23127e+05 3.02360e+04 -9.28906e+04 Temperature Pressure (bar) Constr. rmsd 2.96135e+02 -2.33736e+01 1.90203e-04 DD step 106689999 load imb.: force 23.7% Step Time Lambda 106690000 2133800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98461e+03 1.17503e+04 2.78000e+01 4.96747e+01 -8.91005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39376e+04 -1.48161e+04 -1.23042e+05 3.06645e+04 -9.23773e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 7.54490e+01 1.93110e-04 DD step 106694999 load imb.: force 24.4% Step Time Lambda 106695000 2133900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23894e+03 1.19979e+04 2.16652e+01 5.96040e+01 -8.92644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36338e+04 -1.51511e+04 -1.22731e+05 3.04716e+04 -9.22596e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 -5.53898e+01 1.88686e-04 DD step 106699999 load imb.: force 24.0% Step Time Lambda 106700000 2134000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14837e+03 1.20062e+04 1.43648e+01 4.69002e+01 -8.95936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43589e+04 -1.49911e+04 -1.23728e+05 3.04400e+04 -9.32877e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 -2.89324e+00 1.96879e-04 DD step 106704999 load imb.: force 21.8% Step Time Lambda 106705000 2134100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06004e+03 1.19394e+04 2.12881e+01 5.99654e+01 -8.91039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43963e+04 -1.51062e+04 -1.23526e+05 3.07568e+04 -9.27689e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -4.72802e+01 2.08282e-04 DD step 106709999 load imb.: force 20.3% Step Time Lambda 106710000 2134200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06045e+03 1.19277e+04 1.83333e+01 5.48694e+01 -8.93807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38656e+04 -1.49967e+04 -1.23182e+05 3.03772e+04 -9.28045e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 3.75429e+01 2.01388e-04 DD step 106714999 load imb.: force 20.3% Step Time Lambda 106715000 2134300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11541e+03 1.19182e+04 2.92118e+01 6.46430e+01 -8.91356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40658e+04 -1.48985e+04 -1.22972e+05 3.05487e+04 -9.24237e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -3.13102e+01 1.98326e-04 DD step 106719999 load imb.: force 22.0% Step Time Lambda 106720000 2134400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07710e+03 1.17741e+04 1.44413e+01 8.74535e+01 -8.87537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.50955e+04 -1.23328e+05 3.05117e+04 -9.28161e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 -5.11897e+01 1.78748e-04 DD step 106724999 load imb.: force 21.0% Step Time Lambda 106725000 2134500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97965e+03 1.21519e+04 2.09546e+01 3.73703e+01 -8.93898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42588e+04 -1.50811e+04 -1.23540e+05 3.05569e+04 -9.29829e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 5.29860e+01 1.93285e-04 DD step 106729999 load imb.: force 21.7% Step Time Lambda 106730000 2134600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07709e+03 1.17233e+04 2.39696e+01 6.01856e+01 -8.95834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33277e+04 -1.49577e+04 -1.22984e+05 3.03711e+04 -9.26131e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 2.91435e+01 1.92223e-04 DD step 106734999 load imb.: force 23.5% Step Time Lambda 106735000 2134700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06663e+03 1.20050e+04 1.99416e+01 8.18052e+01 -8.93010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.51476e+04 -1.23300e+05 3.05196e+04 -9.27807e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 -2.84865e+01 1.93531e-04 DD step 106739999 load imb.: force 21.5% Step Time Lambda 106740000 2134800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07904e+03 1.17903e+04 2.76762e+01 3.78758e+01 -8.88847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38589e+04 -1.49898e+04 -1.22798e+05 3.07537e+04 -9.20448e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 9.17729e+01 2.08062e-04 DD step 106744999 load imb.: force 20.2% Step Time Lambda 106745000 2134900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10307e+03 1.19480e+04 1.32262e+01 6.09760e+01 -8.92464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41582e+04 -1.51483e+04 -1.23428e+05 3.06697e+04 -9.27580e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 -2.07930e+00 2.09596e-04 DD step 106749999 load imb.: force 22.6% Step Time Lambda 106750000 2135000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06774e+03 1.16814e+04 1.25116e+01 5.38744e+01 -8.88923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.49480e+04 -1.22970e+05 3.04339e+04 -9.25357e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 6.21941e+01 1.93626e-04 DD step 106754999 load imb.: force 24.3% Step Time Lambda 106755000 2135100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09674e+03 1.20899e+04 1.14147e+01 5.74194e+01 -8.95607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43010e+04 -1.51739e+04 -1.23780e+05 3.06876e+04 -9.30926e+04 Temperature Pressure (bar) Constr. rmsd 3.00558e+02 1.02431e+01 1.98113e-04 DD step 106759999 load imb.: force 22.3% Step Time Lambda 106760000 2135200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05814e+03 1.18122e+04 1.09934e+01 5.23684e+01 -8.91611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37647e+04 -1.50539e+04 -1.23046e+05 3.06212e+04 -9.24249e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 -9.87068e+01 1.99782e-04 DD step 106764999 load imb.: force 23.8% Step Time Lambda 106765000 2135300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89579e+03 1.19243e+04 1.22781e+01 5.20079e+01 -8.91070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38264e+04 -1.48888e+04 -1.22938e+05 3.07230e+04 -9.22147e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 1.42370e+01 1.90567e-04 DD step 106769999 load imb.: force 22.8% Step Time Lambda 106770000 2135400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02149e+03 1.18563e+04 1.61062e+01 6.34277e+01 -8.97009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43025e+04 -1.51458e+04 -1.24192e+05 3.08446e+04 -9.33472e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -8.18070e+01 1.87647e-04 DD step 106774999 load imb.: force 21.2% Step Time Lambda 106775000 2135500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96880e+03 1.19611e+04 2.87521e+01 7.20191e+01 -8.93615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41366e+04 -1.50016e+04 -1.23469e+05 3.09065e+04 -9.25626e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 -1.85423e+01 1.94451e-04 DD step 106779999 load imb.: force 23.4% Step Time Lambda 106780000 2135600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98925e+03 1.20382e+04 2.22806e+01 5.90915e+01 -8.91485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39950e+04 -1.51659e+04 -1.23201e+05 3.07988e+04 -9.24018e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 1.10914e+01 1.87984e-04 DD step 106784999 load imb.: force 24.0% Step Time Lambda 106785000 2135700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06237e+03 1.18691e+04 2.36648e+01 5.63079e+01 -8.92744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33951e+04 -1.50235e+04 -1.22682e+05 3.12265e+04 -9.14552e+04 Temperature Pressure (bar) Constr. rmsd 3.05835e+02 -1.08456e+00 1.93930e-04 DD step 106789999 load imb.: force 19.9% Step Time Lambda 106790000 2135800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02960e+03 1.17557e+04 1.83485e+01 7.30275e+01 -8.92612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36164e+04 -1.48890e+04 -1.22890e+05 2.99494e+04 -9.29405e+04 Temperature Pressure (bar) Constr. rmsd 2.93328e+02 3.99649e+01 1.95351e-04 DD step 106794999 load imb.: force 22.6% Step Time Lambda 106795000 2135900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93076e+03 1.19306e+04 1.92686e+01 6.55819e+01 -8.89672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34162e+04 -1.49163e+04 -1.22354e+05 3.05387e+04 -9.18148e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 1.68207e+01 1.97605e-04 DD step 106799999 load imb.: force 20.0% Step Time Lambda 106800000 2136000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99954e+03 1.18938e+04 1.02325e+01 6.19712e+01 -8.89878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47584e+04 -1.49357e+04 -1.23716e+05 3.06996e+04 -9.30168e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 1.49214e+02 1.93481e-04 DD step 106804999 load imb.: force 22.9% Step Time Lambda 106805000 2136100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06493e+03 1.18047e+04 1.34886e+01 6.59968e+01 -8.97269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39357e+04 -1.49807e+04 -1.23694e+05 3.06458e+04 -9.30484e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 -5.29649e+01 1.88824e-04 DD step 106809999 load imb.: force 22.7% Step Time Lambda 106810000 2136200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99580e+03 1.15947e+04 1.83174e+01 6.78541e+01 -8.95356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36216e+04 -1.49073e+04 -1.23388e+05 3.05226e+04 -9.28653e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 3.69093e+01 1.96368e-04 DD step 106814999 load imb.: force 23.9% Step Time Lambda 106815000 2136300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96820e+03 1.18372e+04 3.52927e+01 6.32377e+01 -8.98659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36137e+04 -1.50017e+04 -1.23577e+05 3.01678e+04 -9.34096e+04 Temperature Pressure (bar) Constr. rmsd 2.95467e+02 -7.77896e+01 1.83530e-04 DD step 106819999 load imb.: force 22.4% Step Time Lambda 106820000 2136400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04959e+03 1.18299e+04 1.61646e+01 5.81105e+01 -8.94028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43366e+04 -1.49980e+04 -1.23784e+05 3.07713e+04 -9.30124e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 7.27489e+01 2.05105e-04 DD step 106824999 load imb.: force 24.9% Step Time Lambda 106825000 2136500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.20951e+04 3.24021e+01 5.11239e+01 -8.88669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41221e+04 -1.53582e+04 -1.23070e+05 3.01643e+04 -9.29059e+04 Temperature Pressure (bar) Constr. rmsd 2.95433e+02 -2.36229e+01 1.99378e-04 DD step 106829999 load imb.: force 22.8% Step Time Lambda 106830000 2136600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94622e+03 1.19542e+04 2.46430e+01 5.16213e+01 -8.90939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45148e+04 -1.51164e+04 -1.23748e+05 3.07583e+04 -9.29901e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 5.38432e+01 2.08174e-04 DD step 106834999 load imb.: force 22.3% Step Time Lambda 106835000 2136700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20979e+03 1.19009e+04 2.48669e+01 7.09362e+01 -8.94078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39701e+04 -1.51396e+04 -1.23311e+05 3.04408e+04 -9.28702e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -8.79573e+01 1.81354e-04 DD step 106839999 load imb.: force 21.4% Step Time Lambda 106840000 2136800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07992e+03 1.20642e+04 8.34549e+00 7.89273e+01 -8.94944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41309e+04 -1.51975e+04 -1.23591e+05 3.11916e+04 -9.23998e+04 Temperature Pressure (bar) Constr. rmsd 3.05494e+02 -4.59068e+00 2.14344e-04 DD step 106844999 load imb.: force 21.7% Step Time Lambda 106845000 2136900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12045e+03 1.19602e+04 2.42440e+01 5.45800e+01 -8.93640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35567e+04 -1.49984e+04 -1.22760e+05 3.07073e+04 -9.20523e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 -3.90896e+01 1.92518e-04 DD step 106849999 load imb.: force 22.2% Step Time Lambda 106850000 2137000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12786e+03 1.20734e+04 2.58978e+01 7.95703e+01 -8.96400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42593e+04 -1.50592e+04 -1.23652e+05 3.06821e+04 -9.29697e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -5.06325e+01 1.99573e-04 DD step 106854999 load imb.: force 19.6% Step Time Lambda 106855000 2137100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11878e+03 1.19074e+04 2.08300e+01 6.54902e+01 -8.91272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41316e+04 -1.50932e+04 -1.23239e+05 3.06966e+04 -9.25429e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 2.55525e+01 1.95191e-04 DD step 106859999 load imb.: force 24.3% Step Time Lambda 106860000 2137200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00972e+03 1.20359e+04 1.92385e+01 5.01177e+01 -8.97007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42644e+04 -1.49923e+04 -1.23842e+05 3.08570e+04 -9.29853e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 -2.61715e+01 2.06774e-04 DD step 106864999 load imb.: force 22.8% Step Time Lambda 106865000 2137300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15699e+03 1.18976e+04 1.23404e+01 6.15674e+01 -8.98463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37925e+04 -1.50908e+04 -1.23601e+05 3.08086e+04 -9.27925e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 5.40509e+01 2.07588e-04 DD step 106869999 load imb.: force 24.3% Step Time Lambda 106870000 2137400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99328e+03 1.20581e+04 2.86408e+01 5.17917e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39998e+04 -1.51384e+04 -1.23194e+05 3.04621e+04 -9.27322e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 2.83932e+01 2.04355e-04 DD step 106874999 load imb.: force 23.1% Step Time Lambda 106875000 2137500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01635e+03 1.17816e+04 2.09177e+01 5.05416e+01 -8.92055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35852e+04 -1.50753e+04 -1.22997e+05 3.05647e+04 -9.24319e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 1.56714e+01 1.94009e-04 DD step 106879999 load imb.: force 20.0% Step Time Lambda 106880000 2137600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01383e+03 1.17174e+04 3.12359e+01 5.30905e+01 -8.97127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36561e+04 -1.50187e+04 -1.23572e+05 3.05063e+04 -9.30656e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 1.02491e+01 1.89655e-04 DD step 106884999 load imb.: force 22.1% Step Time Lambda 106885000 2137700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19403e+03 1.19161e+04 2.13410e+01 7.11546e+01 -8.95050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39238e+04 -1.50040e+04 -1.23230e+05 3.10539e+04 -9.21762e+04 Temperature Pressure (bar) Constr. rmsd 3.04145e+02 4.91338e+01 1.95385e-04 DD step 106889999 load imb.: force 22.9% Step Time Lambda 106890000 2137800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21561e+03 1.18485e+04 3.75167e+01 3.60643e+01 -8.97875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40169e+04 -1.49684e+04 -1.23635e+05 3.09222e+04 -9.27129e+04 Temperature Pressure (bar) Constr. rmsd 3.02855e+02 -8.82161e+00 2.04899e-04 DD step 106894999 load imb.: force 22.5% Step Time Lambda 106895000 2137900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07200e+03 1.19512e+04 1.73804e+01 5.78086e+01 -8.86665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42459e+04 -1.50284e+04 -1.22843e+05 3.07056e+04 -9.21369e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 -4.86403e+01 1.95981e-04 DD step 106899999 load imb.: force 21.4% Step Time Lambda 106900000 2138000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03918e+03 1.18986e+04 3.77396e+01 5.27426e+01 -8.97716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.49013e+04 -1.23657e+05 3.05102e+04 -9.31471e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 -5.20787e+01 1.96936e-04 DD step 106904999 load imb.: force 22.1% Step Time Lambda 106905000 2138100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11956e+03 1.19884e+04 2.26300e+01 6.24421e+01 -8.90825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47407e+04 -1.51227e+04 -1.23753e+05 3.05710e+04 -9.31819e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 -5.89991e+01 2.00184e-04 DD step 106909999 load imb.: force 23.7% Step Time Lambda 106910000 2138200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01445e+03 1.18075e+04 2.09309e+01 5.02988e+01 -8.94426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39228e+04 -1.50887e+04 -1.23561e+05 3.05433e+04 -9.30177e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 -2.80043e+00 1.84074e-04 DD step 106914999 load imb.: force 23.5% Step Time Lambda 106915000 2138300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02009e+03 1.18817e+04 2.52873e+01 6.35856e+01 -8.88498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43655e+04 -1.50326e+04 -1.23257e+05 3.11891e+04 -9.20682e+04 Temperature Pressure (bar) Constr. rmsd 3.05470e+02 1.05382e+02 1.98589e-04 DD step 106919999 load imb.: force 23.7% Step Time Lambda 106920000 2138400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32103e+03 1.17466e+04 1.44999e+01 6.68582e+01 -8.90749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39388e+04 -1.49576e+04 -1.22822e+05 3.06958e+04 -9.21265e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 6.66153e+01 1.96416e-04 DD step 106924999 load imb.: force 19.7% Step Time Lambda 106925000 2138500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28014e+03 1.23073e+04 2.78810e+01 5.24796e+01 -8.94178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45694e+04 -1.53631e+04 -1.23682e+05 3.07086e+04 -9.29738e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -8.04670e+01 1.99197e-04 DD step 106929999 load imb.: force 20.2% Step Time Lambda 106930000 2138600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96445e+03 1.20569e+04 2.71836e+01 6.03979e+01 -8.88110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43095e+04 -1.50359e+04 -1.23048e+05 3.06387e+04 -9.24088e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 6.45504e+01 1.94651e-04 DD step 106934999 load imb.: force 22.2% Step Time Lambda 106935000 2138700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07434e+03 1.19573e+04 2.09086e+01 4.71884e+01 -8.93881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38993e+04 -1.49853e+04 -1.23173e+05 3.07634e+04 -9.24095e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 8.48986e+01 2.06905e-04 DD step 106939999 load imb.: force 24.2% Step Time Lambda 106940000 2138800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03997e+03 1.19291e+04 2.55172e+01 6.60411e+01 -8.88576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.51022e+04 -1.23459e+05 3.07133e+04 -9.27455e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 4.28577e+01 1.97319e-04 Writing checkpoint, step 106944850 at Sat Apr 4 02:10:48 2015 DD step 106944999 load imb.: force 22.5% Step Time Lambda 106945000 2138900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99023e+03 1.17749e+04 2.82319e+01 4.39443e+01 -8.91238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42723e+04 -1.50320e+04 -1.23591e+05 3.06559e+04 -9.29349e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -4.92288e+00 2.01414e-04 DD step 106949999 load imb.: force 21.5% Step Time Lambda 106950000 2139000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04621e+03 1.20680e+04 2.02296e+01 5.56329e+01 -8.95383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40026e+04 -1.49292e+04 -1.23280e+05 3.08473e+04 -9.24328e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 -8.22405e+01 2.05795e-04 DD step 106954999 load imb.: force 21.0% Step Time Lambda 106955000 2139100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02495e+03 1.16980e+04 1.97407e+01 6.90616e+01 -8.94920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36504e+04 -1.50500e+04 -1.23381e+05 3.05804e+04 -9.28003e+04 Temperature Pressure (bar) Constr. rmsd 2.99507e+02 -8.45417e+01 1.87027e-04 DD step 106959999 load imb.: force 23.9% Step Time Lambda 106960000 2139200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08149e+03 1.19040e+04 2.65445e+01 5.58426e+01 -8.92958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36473e+04 -1.50030e+04 -1.22878e+05 3.07603e+04 -9.21179e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 4.92198e+01 1.91543e-04 DD step 106964999 load imb.: force 21.1% Step Time Lambda 106965000 2139300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98194e+03 1.17956e+04 1.00611e+01 6.39920e+01 -8.93015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33459e+04 -1.49705e+04 -1.22766e+05 3.11247e+04 -9.16415e+04 Temperature Pressure (bar) Constr. rmsd 3.04839e+02 -8.38077e+01 2.02214e-04 DD step 106969999 load imb.: force 22.8% Step Time Lambda 106970000 2139400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01350e+03 1.19271e+04 1.08196e+01 5.64215e+01 -8.92459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35281e+04 -1.50654e+04 -1.22832e+05 3.07260e+04 -9.21056e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 -6.50365e+01 2.01481e-04 DD step 106974999 load imb.: force 20.6% Step Time Lambda 106975000 2139500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96623e+03 1.18831e+04 1.70761e+01 6.98490e+01 -8.92270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47370e+04 -1.50099e+04 -1.24038e+05 3.05398e+04 -9.34978e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 5.30584e+01 1.95733e-04 DD step 106979999 load imb.: force 24.1% Step Time Lambda 106980000 2139600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05580e+03 1.17209e+04 2.21066e+01 6.17651e+01 -8.88336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.50282e+04 -1.23534e+05 3.06773e+04 -9.28562e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 3.82630e+01 1.92352e-04 DD step 106984999 load imb.: force 24.3% Step Time Lambda 106985000 2139700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00821e+03 1.18158e+04 1.56034e+01 6.95556e+01 -8.96837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35392e+04 -1.49574e+04 -1.23271e+05 3.04217e+04 -9.28494e+04 Temperature Pressure (bar) Constr. rmsd 2.97954e+02 -5.38405e+01 1.96403e-04 DD step 106989999 load imb.: force 20.6% Step Time Lambda 106990000 2139800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95776e+03 1.18331e+04 2.15517e+01 4.87038e+01 -8.89366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39226e+04 -1.50292e+04 -1.23027e+05 3.10198e+04 -9.20074e+04 Temperature Pressure (bar) Constr. rmsd 3.03811e+02 5.97074e+01 2.02110e-04 DD step 106994999 load imb.: force 20.5% Step Time Lambda 106995000 2139900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05901e+03 1.18040e+04 3.45525e+01 5.43506e+01 -8.92163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38092e+04 -1.49817e+04 -1.23055e+05 3.09092e+04 -9.21460e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 6.06038e+01 2.07755e-04 DD step 106999999 load imb.: force 20.7% Step Time Lambda 107000000 2140000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13365e+03 1.17253e+04 2.13648e+01 5.58698e+01 -8.91875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35926e+04 -1.51215e+04 -1.22965e+05 3.09037e+04 -9.20617e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 1.30080e+01 1.97748e-04 DD step 107004999 load imb.: force 21.0% Step Time Lambda 107005000 2140100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09139e+03 1.17790e+04 2.37751e+01 6.89524e+01 -8.95141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39811e+04 -1.48885e+04 -1.23421e+05 3.07638e+04 -9.26568e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 -2.87237e+01 1.90759e-04 DD step 107009999 load imb.: force 23.0% Step Time Lambda 107010000 2140200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07258e+03 1.17006e+04 2.85732e+01 6.78908e+01 -8.87375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32758e+04 -1.48600e+04 -1.22004e+05 3.04294e+04 -9.15741e+04 Temperature Pressure (bar) Constr. rmsd 2.98029e+02 7.89409e+01 1.91314e-04 DD step 107014999 load imb.: force 22.7% Step Time Lambda 107015000 2140300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02922e+03 1.18790e+04 2.76773e+01 6.88948e+01 -8.85580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45648e+04 -1.51829e+04 -1.23301e+05 3.05946e+04 -9.27064e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 4.68236e+01 1.82928e-04 DD step 107019999 load imb.: force 21.5% Step Time Lambda 107020000 2140400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17249e+03 1.18616e+04 1.84711e+01 4.93878e+01 -8.92456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41064e+04 -1.50364e+04 -1.23286e+05 3.04942e+04 -9.27923e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 -7.45928e+01 1.95905e-04 DD step 107024999 load imb.: force 20.9% Step Time Lambda 107025000 2140500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93276e+03 1.18910e+04 2.60993e+01 8.36014e+01 -8.92438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.50272e+04 -1.23794e+05 3.07561e+04 -9.30376e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 -5.60480e+01 1.98344e-04 DD step 107029999 load imb.: force 19.2% Step Time Lambda 107030000 2140600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09864e+03 1.17525e+04 2.51800e+01 6.88727e+01 -8.94671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36847e+04 -1.49028e+04 -1.23109e+05 3.09210e+04 -9.21884e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 -3.86209e+00 2.06245e-04 DD step 107034999 load imb.: force 21.9% Step Time Lambda 107035000 2140700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00291e+03 1.18682e+04 1.84744e+01 4.71059e+01 -8.87112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41939e+04 -1.49934e+04 -1.22962e+05 3.09001e+04 -9.20617e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 1.61580e+02 2.01215e-04 DD step 107039999 load imb.: force 20.0% Step Time Lambda 107040000 2140800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29633e+03 1.17229e+04 2.16267e+01 3.97359e+01 -8.96504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33543e+04 -1.50081e+04 -1.22932e+05 3.07676e+04 -9.21647e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 5.65346e+01 2.02210e-04 DD step 107044999 load imb.: force 23.6% Step Time Lambda 107045000 2140900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10751e+03 1.18434e+04 1.56170e+01 5.72659e+01 -8.97625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40896e+04 -1.50435e+04 -1.23872e+05 3.04453e+04 -9.34267e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 3.12164e+00 1.97399e-04 DD step 107049999 load imb.: force 24.6% Step Time Lambda 107050000 2141000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06342e+03 1.19616e+04 1.76700e+01 5.96889e+01 -9.01830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40299e+04 -1.49681e+04 -1.24079e+05 3.07552e+04 -9.33233e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 -1.98402e+01 1.93300e-04 DD step 107054999 load imb.: force 23.6% Step Time Lambda 107055000 2141100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82727e+03 1.18211e+04 1.34958e+01 6.22429e+01 -8.95115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42434e+04 -1.49224e+04 -1.23953e+05 3.05415e+04 -9.34117e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 1.74827e+01 1.95573e-04 DD step 107059999 load imb.: force 20.4% Step Time Lambda 107060000 2141200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94478e+03 1.18014e+04 2.55119e+01 8.05128e+01 -8.92334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36951e+04 -1.48503e+04 -1.22927e+05 3.07441e+04 -9.21825e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 6.05051e+00 1.98487e-04 DD step 107064999 load imb.: force 23.7% Step Time Lambda 107065000 2141300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02731e+03 1.17035e+04 1.43139e+01 7.45562e+01 -8.92431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35485e+04 -1.50233e+04 -1.22995e+05 3.11735e+04 -9.18217e+04 Temperature Pressure (bar) Constr. rmsd 3.05316e+02 7.54764e+01 2.08917e-04 DD step 107069999 load imb.: force 19.8% Step Time Lambda 107070000 2141400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85144e+03 1.17563e+04 1.79031e+01 7.40757e+01 -8.96047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33236e+04 -1.48909e+04 -1.23119e+05 3.04260e+04 -9.26934e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 -5.22076e+01 1.89138e-04 DD step 107074999 load imb.: force 21.5% Step Time Lambda 107075000 2141500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98543e+03 1.17654e+04 7.61384e+00 5.46089e+01 -8.92400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36641e+04 -1.50138e+04 -1.23105e+05 3.03079e+04 -9.27969e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 -3.12993e+01 1.84009e-04 DD step 107079999 load imb.: force 21.6% Step Time Lambda 107080000 2141600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05973e+03 1.20273e+04 1.20421e+01 6.83539e+01 -8.90202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43564e+04 -1.51954e+04 -1.23405e+05 3.03700e+04 -9.30346e+04 Temperature Pressure (bar) Constr. rmsd 2.97447e+02 -3.33730e+01 1.91458e-04 DD step 107084999 load imb.: force 21.6% Step Time Lambda 107085000 2141700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04762e+03 1.20470e+04 1.34616e+01 7.90993e+01 -8.92879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47505e+04 -1.51684e+04 -1.24020e+05 3.06010e+04 -9.34187e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 -1.52444e+00 1.94295e-04 DD step 107089999 load imb.: force 23.2% Step Time Lambda 107090000 2141800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98412e+03 1.21096e+04 1.73197e+01 7.23408e+01 -8.92328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37768e+04 -1.50707e+04 -1.22897e+05 3.06335e+04 -9.22635e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 5.17469e+01 2.07483e-04 DD step 107094999 load imb.: force 21.1% Step Time Lambda 107095000 2141900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96485e+03 1.19724e+04 6.55925e+00 9.51522e+01 -8.92988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37996e+04 -1.50160e+04 -1.23075e+05 3.06581e+04 -9.24174e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 3.77512e+01 2.03457e-04 DD step 107099999 load imb.: force 21.9% Step Time Lambda 107100000 2142000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09987e+03 1.19412e+04 1.46478e+01 5.82614e+01 -8.93984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43226e+04 -1.51144e+04 -1.23721e+05 3.03578e+04 -9.33637e+04 Temperature Pressure (bar) Constr. rmsd 2.97328e+02 5.58021e+00 1.95059e-04 DD step 107104999 load imb.: force 21.3% Step Time Lambda 107105000 2142100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09692e+03 1.18963e+04 1.26010e+01 5.39426e+01 -8.89239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37355e+04 -1.50850e+04 -1.22685e+05 3.07606e+04 -9.19240e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 1.93345e+01 2.02189e-04 DD step 107109999 load imb.: force 19.5% Step Time Lambda 107110000 2142200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31839e+03 1.17885e+04 2.18072e+01 3.74465e+01 -8.92090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37206e+04 -1.50099e+04 -1.22773e+05 3.09869e+04 -9.17864e+04 Temperature Pressure (bar) Constr. rmsd 3.03489e+02 6.77564e+01 1.98323e-04 DD step 107114999 load imb.: force 21.0% Step Time Lambda 107115000 2142300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13130e+03 1.18778e+04 2.08966e+01 4.57210e+01 -8.93309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38037e+04 -1.49557e+04 -1.23015e+05 3.00807e+04 -9.29338e+04 Temperature Pressure (bar) Constr. rmsd 2.94614e+02 -6.19141e+01 1.82047e-04 DD step 107119999 load imb.: force 26.7% Step Time Lambda 107120000 2142400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93419e+03 1.17318e+04 3.60110e+01 5.08124e+01 -8.88874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34695e+04 -1.49673e+04 -1.22571e+05 3.06933e+04 -9.18782e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 2.05025e+01 1.98041e-04 DD step 107124999 load imb.: force 23.9% Step Time Lambda 107125000 2142500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00995e+03 1.17459e+04 1.54759e+01 6.89770e+01 -8.90049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36102e+04 -1.49063e+04 -1.22681e+05 3.03350e+04 -9.23460e+04 Temperature Pressure (bar) Constr. rmsd 2.97104e+02 -4.06510e+01 1.85738e-04 DD step 107129999 load imb.: force 23.1% Step Time Lambda 107130000 2142600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97646e+03 1.18292e+04 1.43371e+01 5.00419e+01 -8.88567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40807e+04 -1.49523e+04 -1.23020e+05 3.11239e+04 -9.18958e+04 Temperature Pressure (bar) Constr. rmsd 3.04831e+02 6.55612e+01 1.95303e-04 DD step 107134999 load imb.: force 22.1% Step Time Lambda 107135000 2142700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00137e+03 1.19554e+04 1.03347e+01 5.39050e+01 -8.95931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35975e+04 -1.50349e+04 -1.23204e+05 3.05671e+04 -9.26374e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -4.01011e+01 2.03930e-04 DD step 107139999 load imb.: force 23.5% Step Time Lambda 107140000 2142800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03007e+03 1.19821e+04 3.12776e+01 5.82417e+01 -8.97414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41169e+04 -1.50636e+04 -1.23820e+05 3.05941e+04 -9.32261e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 4.47335e+01 2.15554e-04 DD step 107144999 load imb.: force 22.7% Step Time Lambda 107145000 2142900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86366e+03 1.19674e+04 3.20137e+01 5.74177e+01 -8.97353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.50980e+04 -1.24310e+05 3.10324e+04 -9.32780e+04 Temperature Pressure (bar) Constr. rmsd 3.03935e+02 -7.29151e+01 1.93293e-04 DD step 107149999 load imb.: force 21.1% Step Time Lambda 107150000 2143000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92852e+03 1.19303e+04 2.21837e+01 5.95238e+01 -8.90614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37910e+04 -1.49408e+04 -1.22853e+05 3.09529e+04 -9.18999e+04 Temperature Pressure (bar) Constr. rmsd 3.03156e+02 -5.22634e+01 2.11077e-04 DD step 107154999 load imb.: force 20.6% Step Time Lambda 107155000 2143100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30501e+03 1.18295e+04 2.16162e+01 5.80085e+01 -8.93909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.52067e+04 -1.24019e+05 3.07562e+04 -9.32630e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 8.35774e+01 1.96533e-04 DD step 107159999 load imb.: force 21.3% Step Time Lambda 107160000 2143200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06686e+03 1.18017e+04 2.65948e+01 5.47133e+01 -8.94262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38979e+04 -1.48926e+04 -1.23267e+05 3.07062e+04 -9.25606e+04 Temperature Pressure (bar) Constr. rmsd 3.00740e+02 -4.15220e+01 2.09082e-04 DD step 107164999 load imb.: force 23.0% Step Time Lambda 107165000 2143300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96430e+03 1.16773e+04 2.13084e+01 7.00603e+01 -8.94985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37511e+04 -1.50185e+04 -1.23535e+05 3.05890e+04 -9.29460e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -7.40688e+01 1.94358e-04 DD step 107169999 load imb.: force 25.0% Step Time Lambda 107170000 2143400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16478e+03 1.19618e+04 2.28264e+01 6.55543e+01 -8.91547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.52114e+04 -1.23783e+05 3.07786e+04 -9.30045e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 -3.35192e+00 2.08801e-04 DD step 107174999 load imb.: force 22.7% Step Time Lambda 107175000 2143500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12963e+03 1.17472e+04 1.49797e+01 6.72101e+01 -8.90764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36272e+04 -1.49638e+04 -1.22708e+05 3.02578e+04 -9.24506e+04 Temperature Pressure (bar) Constr. rmsd 2.96349e+02 -5.79801e+01 1.84764e-04 DD step 107179999 load imb.: force 20.9% Step Time Lambda 107180000 2143600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01892e+03 1.18240e+04 2.26468e+01 5.51479e+01 -8.92740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39254e+04 -1.49614e+04 -1.23240e+05 3.06004e+04 -9.26397e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 -1.28852e+01 1.94957e-04 DD step 107184999 load imb.: force 21.9% Step Time Lambda 107185000 2143700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91172e+03 1.19256e+04 1.56285e+01 4.54563e+01 -8.92709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42026e+04 -1.52023e+04 -1.23778e+05 3.03768e+04 -9.34007e+04 Temperature Pressure (bar) Constr. rmsd 2.97514e+02 1.08849e+01 1.86203e-04 DD step 107189999 load imb.: force 22.5% Step Time Lambda 107190000 2143800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05117e+03 1.18426e+04 7.83025e+00 5.95404e+01 -8.90083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40313e+04 -1.51058e+04 -1.23184e+05 3.05969e+04 -9.25873e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 3.95439e+01 1.98003e-04 DD step 107194999 load imb.: force 22.0% Step Time Lambda 107195000 2143900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08432e+03 1.18007e+04 2.04987e+01 4.93689e+01 -8.89864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39338e+04 -1.51394e+04 -1.23105e+05 3.08417e+04 -9.22630e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 -5.56500e+01 1.94915e-04 DD step 107199999 load imb.: force 19.3% Step Time Lambda 107200000 2144000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98225e+03 1.19425e+04 2.65470e+01 4.64517e+01 -8.86931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37874e+04 -1.50309e+04 -1.22514e+05 3.10357e+04 -9.14779e+04 Temperature Pressure (bar) Constr. rmsd 3.03967e+02 3.94700e+01 2.14696e-04 DD step 107204999 load imb.: force 22.1% Step Time Lambda 107205000 2144100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16437e+03 1.19017e+04 1.02738e+01 8.72762e+01 -8.97868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37385e+04 -1.51107e+04 -1.23472e+05 3.06459e+04 -9.28265e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 -8.48402e+01 1.85677e-04 DD step 107209999 load imb.: force 22.4% Step Time Lambda 107210000 2144200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23877e+03 1.19672e+04 2.12615e+01 7.48600e+01 -8.94431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39059e+04 -1.50886e+04 -1.23136e+05 3.04207e+04 -9.27148e+04 Temperature Pressure (bar) Constr. rmsd 2.97944e+02 3.75616e+01 1.79780e-04 DD step 107214999 load imb.: force 20.8% Step Time Lambda 107215000 2144300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98729e+03 1.17974e+04 1.36230e+01 6.45838e+01 -8.90846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40767e+04 -1.49620e+04 -1.23260e+05 3.09470e+04 -9.23134e+04 Temperature Pressure (bar) Constr. rmsd 3.03098e+02 3.67158e+01 2.00294e-04 DD step 107219999 load imb.: force 20.5% Step Time Lambda 107220000 2144400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98992e+03 1.19546e+04 1.21460e+01 4.18039e+01 -8.92997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46377e+04 -1.50828e+04 -1.24022e+05 3.03285e+04 -9.36933e+04 Temperature Pressure (bar) Constr. rmsd 2.97040e+02 8.25223e+01 1.98805e-04 DD step 107224999 load imb.: force 23.0% Step Time Lambda 107225000 2144500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19080e+03 1.18570e+04 1.76174e+01 6.41684e+01 -8.92593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44411e+04 -1.52028e+04 -1.23774e+05 3.07197e+04 -9.30540e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 8.37557e+01 1.99713e-04 DD step 107229999 load imb.: force 21.9% Step Time Lambda 107230000 2144600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14517e+03 1.18772e+04 2.31830e+01 5.05755e+01 -8.95748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39564e+04 -1.49765e+04 -1.23411e+05 3.03229e+04 -9.30886e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 4.30052e+01 2.07207e-04 DD step 107234999 load imb.: force 19.3% Step Time Lambda 107235000 2144700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98295e+03 1.19119e+04 1.57025e+01 5.98436e+01 -8.93547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37353e+04 -1.50264e+04 -1.23146e+05 3.13236e+04 -9.18225e+04 Temperature Pressure (bar) Constr. rmsd 3.06787e+02 9.92060e+00 1.98273e-04 DD step 107239999 load imb.: force 20.5% Step Time Lambda 107240000 2144800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93100e+03 1.18503e+04 8.98256e+00 4.50068e+01 -8.93554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38644e+04 -1.49045e+04 -1.23289e+05 3.10332e+04 -9.22558e+04 Temperature Pressure (bar) Constr. rmsd 3.03943e+02 2.65962e+01 1.86771e-04 DD step 107244999 load imb.: force 22.1% Step Time Lambda 107245000 2144900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88997e+03 1.17599e+04 1.07662e+01 5.25691e+01 -8.90605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39835e+04 -1.50364e+04 -1.23367e+05 3.04958e+04 -9.28714e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 -6.60970e+01 2.06284e-04 DD step 107249999 load imb.: force 22.8% Step Time Lambda 107250000 2145000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96966e+03 1.17645e+04 1.52807e+01 9.66778e+01 -8.96272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34745e+04 -1.49793e+04 -1.23235e+05 3.06028e+04 -9.26321e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 -2.00124e+01 2.00014e-04 DD step 107254999 load imb.: force 21.0% Step Time Lambda 107255000 2145100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08664e+03 1.19836e+04 2.27663e+01 5.08734e+01 -8.91431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44294e+04 -1.49856e+04 -1.23414e+05 3.05066e+04 -9.29076e+04 Temperature Pressure (bar) Constr. rmsd 2.98785e+02 -2.00626e+01 1.99607e-04 DD step 107259999 load imb.: force 23.1% Step Time Lambda 107260000 2145200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05620e+03 1.17448e+04 2.76657e+01 6.92712e+01 -8.95656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39309e+04 -1.49643e+04 -1.23563e+05 3.07205e+04 -9.28423e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 7.36151e+01 1.95842e-04 DD step 107264999 load imb.: force 20.7% Step Time Lambda 107265000 2145300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02299e+03 1.19229e+04 1.91141e+01 5.28011e+01 -8.90790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46099e+04 -1.52075e+04 -1.23879e+05 3.04485e+04 -9.34300e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 8.17786e+01 1.92098e-04 DD step 107269999 load imb.: force 23.0% Step Time Lambda 107270000 2145400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08179e+03 1.18614e+04 1.32773e+01 4.89675e+01 -8.89245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45222e+04 -1.51011e+04 -1.23542e+05 3.01867e+04 -9.33556e+04 Temperature Pressure (bar) Constr. rmsd 2.95651e+02 4.46136e+01 1.93036e-04 DD step 107274999 load imb.: force 21.7% Step Time Lambda 107275000 2145500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99815e+03 1.18807e+04 1.29189e+01 5.93787e+01 -8.91578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42998e+04 -1.51072e+04 -1.23614e+05 3.08126e+04 -9.28011e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 -1.43764e+01 1.94734e-04 DD step 107279999 load imb.: force 22.9% Step Time Lambda 107280000 2145600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16905e+03 1.18883e+04 7.69192e+00 4.86933e+01 -8.93131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38448e+04 -1.50089e+04 -1.23053e+05 3.04646e+04 -9.25884e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 -3.95617e+01 1.98127e-04 DD step 107284999 load imb.: force 20.2% Step Time Lambda 107285000 2145700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10978e+03 1.20051e+04 3.20507e+01 7.96435e+01 -8.99046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42665e+04 -1.50963e+04 -1.24041e+05 3.04366e+04 -9.36042e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 -2.78692e+01 1.90291e-04 DD step 107289999 load imb.: force 21.8% Step Time Lambda 107290000 2145800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95496e+03 1.19205e+04 1.98040e+01 6.38394e+01 -8.98898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45632e+04 -1.51328e+04 -1.24627e+05 3.11558e+04 -9.34708e+04 Temperature Pressure (bar) Constr. rmsd 3.05144e+02 -2.27667e+01 2.05254e-04 DD step 107294999 load imb.: force 23.7% Step Time Lambda 107295000 2145900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12506e+03 1.17489e+04 1.66818e+01 6.00902e+01 -8.93580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38902e+04 -1.49956e+04 -1.23293e+05 3.09122e+04 -9.23809e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 1.44827e+01 1.96132e-04 DD step 107299999 load imb.: force 21.8% Step Time Lambda 107300000 2146000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04698e+03 1.17818e+04 2.27355e+01 4.67207e+01 -8.95673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38787e+04 -1.48648e+04 -1.23413e+05 3.06764e+04 -9.27361e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 3.81279e+01 1.92071e-04 DD step 107304999 load imb.: force 25.7% Step Time Lambda 107305000 2146100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89089e+03 1.18710e+04 1.80370e+01 4.13177e+01 -8.94106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32088e+04 -1.48808e+04 -1.22679e+05 3.07312e+04 -9.19476e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 -9.68808e-01 1.94452e-04 DD step 107309999 load imb.: force 22.6% Step Time Lambda 107310000 2146200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96208e+03 1.17905e+04 1.89909e+01 6.46240e+01 -8.92463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40672e+04 -1.49715e+04 -1.23449e+05 3.05059e+04 -9.29428e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 -1.39158e+02 2.00540e-04 DD step 107314999 load imb.: force 25.4% Step Time Lambda 107315000 2146300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95602e+03 1.19165e+04 2.00582e+01 6.88332e+01 -8.99389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40818e+04 -1.50172e+04 -1.24076e+05 3.07993e+04 -9.32772e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -9.72130e+01 1.94464e-04 DD step 107319999 load imb.: force 24.4% Step Time Lambda 107320000 2146400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21184e+03 1.18612e+04 1.52210e+01 5.40925e+01 -8.93235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40756e+04 -1.52611e+04 -1.23518e+05 3.02468e+04 -9.32711e+04 Temperature Pressure (bar) Constr. rmsd 2.96240e+02 1.13138e+00 1.89308e-04 DD step 107324999 load imb.: force 22.7% Step Time Lambda 107325000 2146500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04060e+03 1.20117e+04 1.21086e+01 5.47032e+01 -8.90821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41023e+04 -1.50889e+04 -1.23154e+05 3.03446e+04 -9.28095e+04 Temperature Pressure (bar) Constr. rmsd 2.97198e+02 -8.64914e+00 1.91962e-04 DD step 107329999 load imb.: force 20.3% Step Time Lambda 107330000 2146600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02727e+03 1.18020e+04 1.83726e+01 6.90633e+01 -8.94124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37510e+04 -1.50264e+04 -1.23273e+05 3.11038e+04 -9.21693e+04 Temperature Pressure (bar) Constr. rmsd 3.04634e+02 3.13791e+00 1.96781e-04 DD step 107334999 load imb.: force 23.3% Step Time Lambda 107335000 2146700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00220e+03 1.20096e+04 1.50244e+01 7.70372e+01 -8.93607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38663e+04 -1.49941e+04 -1.23117e+05 3.10876e+04 -9.20296e+04 Temperature Pressure (bar) Constr. rmsd 3.04475e+02 -4.27472e+01 1.96778e-04 DD step 107339999 load imb.: force 27.1% Step Time Lambda 107340000 2146800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02825e+03 1.16186e+04 1.67601e+01 5.19965e+01 -8.95837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33676e+04 -1.50062e+04 -1.23242e+05 3.07812e+04 -9.24606e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 -7.88718e+00 1.93160e-04 DD step 107344999 load imb.: force 26.6% Step Time Lambda 107345000 2146900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04557e+03 1.21504e+04 1.38516e+01 6.33717e+01 -8.89220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.51174e+04 -1.22834e+05 3.08551e+04 -9.19792e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 -2.73484e+01 2.05334e-04 DD step 107349999 load imb.: force 21.5% Step Time Lambda 107350000 2147000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93392e+03 1.18042e+04 1.04629e+01 7.16767e+01 -8.93286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37281e+04 -1.50073e+04 -1.23244e+05 3.08568e+04 -9.23868e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 1.23128e+00 1.90806e-04 DD step 107354999 load imb.: force 21.1% Step Time Lambda 107355000 2147100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02154e+03 1.17497e+04 9.71566e+00 4.39498e+01 -8.87115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46592e+04 -1.50770e+04 -1.23623e+05 3.06645e+04 -9.29582e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 5.90286e+01 1.93665e-04 DD step 107359999 load imb.: force 20.2% Step Time Lambda 107360000 2147200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12362e+03 1.21733e+04 1.51367e+01 4.38242e+01 -8.93867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42662e+04 -1.51083e+04 -1.23405e+05 3.03599e+04 -9.30455e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 -5.50196e+01 1.83803e-04 DD step 107364999 load imb.: force 23.4% Step Time Lambda 107365000 2147300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11694e+03 1.19706e+04 2.25466e+01 4.92724e+01 -8.99028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35817e+04 -1.49843e+04 -1.23310e+05 3.01961e+04 -9.31134e+04 Temperature Pressure (bar) Constr. rmsd 2.95744e+02 -6.25983e+00 1.88537e-04 DD step 107369999 load imb.: force 21.4% Step Time Lambda 107370000 2147400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17903e+03 1.15915e+04 1.59995e+01 8.10053e+01 -8.96610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36810e+04 -1.49004e+04 -1.23375e+05 3.09104e+04 -9.24644e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 -3.48523e+01 2.00747e-04 DD step 107374999 load imb.: force 22.7% Step Time Lambda 107375000 2147500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14279e+03 1.18388e+04 7.34795e+00 5.37793e+01 -8.94603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39116e+04 -1.50859e+04 -1.23415e+05 3.05875e+04 -9.28275e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 -7.80611e+00 1.99170e-04 DD step 107379999 load imb.: force 19.0% Step Time Lambda 107380000 2147600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03413e+03 1.18089e+04 2.19493e+01 6.11991e+01 -8.93417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33261e+04 -1.48688e+04 -1.22610e+05 3.08795e+04 -9.17310e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 4.42982e-01 1.95465e-04 DD step 107384999 load imb.: force 20.2% Step Time Lambda 107385000 2147700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06674e+03 1.18700e+04 1.67316e+01 4.97275e+01 -8.95221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31145e+04 -1.49381e+04 -1.22572e+05 3.10561e+04 -9.15154e+04 Temperature Pressure (bar) Constr. rmsd 3.04167e+02 3.45458e+01 1.98694e-04 DD step 107389999 load imb.: force 22.7% Step Time Lambda 107390000 2147800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22202e+03 1.18125e+04 2.27945e+01 6.24668e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43545e+04 -1.50959e+04 -1.23635e+05 3.05590e+04 -9.30756e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -5.49683e+01 1.89454e-04 DD step 107394999 load imb.: force 24.0% Step Time Lambda 107395000 2147900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96866e+03 1.18342e+04 2.54176e+01 5.25999e+01 -8.96130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40304e+04 -1.50058e+04 -1.23768e+05 3.04027e+04 -9.33655e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 7.39721e+00 1.91918e-04 DD step 107399999 load imb.: force 22.8% Step Time Lambda 107400000 2148000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04264e+03 1.19352e+04 2.11398e+01 5.77384e+01 -8.87962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.50555e+04 -1.23098e+05 3.03697e+04 -9.27287e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 7.91443e+01 2.11886e-04 Writing checkpoint, step 107402030 at Sat Apr 4 02:25:48 2015 DD step 107404999 load imb.: force 22.9% Step Time Lambda 107405000 2148100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90122e+03 1.18058e+04 3.40541e+01 5.88458e+01 -9.00569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36425e+04 -1.49368e+04 -1.23836e+05 3.04352e+04 -9.34011e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -4.93571e+01 1.96527e-04 DD step 107409999 load imb.: force 21.0% Step Time Lambda 107410000 2148200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80373e+03 1.18883e+04 3.24998e+01 5.47040e+01 -8.99149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38248e+04 -1.49610e+04 -1.23921e+05 3.04811e+04 -9.34402e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 2.33854e+01 1.97872e-04 DD step 107414999 load imb.: force 21.5% Step Time Lambda 107415000 2148300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01554e+03 1.16446e+04 2.37173e+01 5.84904e+01 -8.99755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36199e+04 -1.47607e+04 -1.23614e+05 3.06454e+04 -9.29684e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 -1.59580e+01 1.97825e-04 DD step 107419999 load imb.: force 25.1% Step Time Lambda 107420000 2148400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87243e+03 1.16505e+04 1.18601e+01 7.96238e+01 -8.93999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31012e+04 -1.47915e+04 -1.22678e+05 3.06581e+04 -9.20201e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 6.29268e+00 1.91889e-04 DD step 107424999 load imb.: force 21.3% Step Time Lambda 107425000 2148500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04267e+03 1.18780e+04 1.43143e+01 4.62229e+01 -8.93877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37533e+04 -1.49219e+04 -1.23082e+05 3.05176e+04 -9.25641e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 -6.09329e+01 1.89541e-04 DD step 107429999 load imb.: force 21.0% Step Time Lambda 107430000 2148600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91487e+03 1.19479e+04 1.81928e+01 5.53285e+01 -8.95574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43349e+04 -1.49720e+04 -1.23928e+05 3.05952e+04 -9.33327e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 7.97340e+00 1.94663e-04 DD step 107434999 load imb.: force 20.1% Step Time Lambda 107435000 2148700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15256e+03 1.21518e+04 2.64428e+01 5.98617e+01 -8.93854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42781e+04 -1.51012e+04 -1.23374e+05 3.05313e+04 -9.28427e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -7.30400e+01 2.06944e-04 DD step 107439999 load imb.: force 24.0% Step Time Lambda 107440000 2148800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05724e+03 1.20737e+04 1.68679e+01 3.93024e+01 -8.95096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44213e+04 -1.51266e+04 -1.23870e+05 3.07262e+04 -9.31441e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 -1.95237e+01 1.91066e-04 DD step 107444999 load imb.: force 23.5% Step Time Lambda 107445000 2148900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93326e+03 1.16516e+04 1.39973e+01 4.70498e+01 -8.97056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36108e+04 -1.48076e+04 -1.23478e+05 3.09618e+04 -9.25163e+04 Temperature Pressure (bar) Constr. rmsd 3.03243e+02 -7.91736e+00 1.99429e-04 DD step 107449999 load imb.: force 25.2% Step Time Lambda 107450000 2149000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15685e+03 1.15610e+04 1.35183e+01 6.16554e+01 -8.95235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36494e+04 -1.50782e+04 -1.23458e+05 3.06354e+04 -9.28227e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 5.20863e+01 1.94223e-04 DD step 107454999 load imb.: force 20.9% Step Time Lambda 107455000 2149100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96529e+03 1.17449e+04 2.02355e+01 8.65808e+01 -8.90678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35446e+04 -1.48830e+04 -1.22678e+05 3.04025e+04 -9.22757e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 -4.23578e+01 1.82552e-04 DD step 107459999 load imb.: force 23.9% Step Time Lambda 107460000 2149200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24779e+03 1.18286e+04 2.05369e+01 8.14359e+01 -8.99126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35361e+04 -1.50070e+04 -1.23277e+05 3.06291e+04 -9.26483e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 5.61079e+01 1.98937e-04 DD step 107464999 load imb.: force 23.5% Step Time Lambda 107465000 2149300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00950e+03 1.21069e+04 2.25182e+01 6.14781e+01 -8.89854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44427e+04 -1.50703e+04 -1.23298e+05 3.06707e+04 -9.26272e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -7.62180e+01 1.87189e-04 DD step 107469999 load imb.: force 20.2% Step Time Lambda 107470000 2149400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07162e+03 1.19033e+04 1.11551e+01 6.82727e+01 -8.91730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49520e+04 -1.50658e+04 -1.24136e+05 3.11311e+04 -9.30054e+04 Temperature Pressure (bar) Constr. rmsd 3.04901e+02 5.25312e+01 2.10472e-04 DD step 107474999 load imb.: force 21.5% Step Time Lambda 107475000 2149500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95659e+03 1.16924e+04 2.28235e+01 5.40527e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33376e+04 -1.49516e+04 -1.23020e+05 3.02968e+04 -9.27232e+04 Temperature Pressure (bar) Constr. rmsd 2.96730e+02 6.92964e+01 2.00687e-04 DD step 107479999 load imb.: force 21.8% Step Time Lambda 107480000 2149600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95326e+03 1.20082e+04 1.19391e+01 3.64217e+01 -8.97683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43062e+04 -1.49697e+04 -1.24034e+05 3.04530e+04 -9.35813e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 7.40904e+01 1.98791e-04 DD step 107484999 load imb.: force 24.2% Step Time Lambda 107485000 2149700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05675e+03 1.18748e+04 2.64733e+01 5.36721e+01 -8.92299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40410e+04 -1.52012e+04 -1.23460e+05 3.08958e+04 -9.25647e+04 Temperature Pressure (bar) Constr. rmsd 3.02597e+02 -1.09930e+01 1.95753e-04 DD step 107489999 load imb.: force 24.8% Step Time Lambda 107490000 2149800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89586e+03 1.17787e+04 2.17851e+01 4.86638e+01 -8.93265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.50195e+04 -1.23670e+05 3.08656e+04 -9.28040e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 1.82811e+00 2.08239e-04 DD step 107494999 load imb.: force 22.5% Step Time Lambda 107495000 2149900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98246e+03 1.17778e+04 1.95620e+01 4.76105e+01 -8.88008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39537e+04 -1.49727e+04 -1.22900e+05 3.07326e+04 -9.21671e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 -2.37227e+01 1.91184e-04 DD step 107499999 load imb.: force 19.6% Step Time Lambda 107500000 2150000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14872e+03 1.20870e+04 1.85804e+01 6.28908e+01 -8.92348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45193e+04 -1.52023e+04 -1.23639e+05 3.02698e+04 -9.33694e+04 Temperature Pressure (bar) Constr. rmsd 2.96466e+02 -9.40049e+01 1.99563e-04 DD step 107504999 load imb.: force 21.7% Step Time Lambda 107505000 2150100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19437e+03 1.20016e+04 9.25711e+00 5.58386e+01 -8.96299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39121e+04 -1.51661e+04 -1.23447e+05 3.04285e+04 -9.30185e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 -8.33882e+01 2.02691e-04 DD step 107509999 load imb.: force 20.9% Step Time Lambda 107510000 2150200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13058e+03 1.19323e+04 1.08767e+01 7.54099e+01 -8.91585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43172e+04 -1.50927e+04 -1.23419e+05 3.08466e+04 -9.25727e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 4.76492e+01 1.94861e-04 DD step 107514999 load imb.: force 20.9% Step Time Lambda 107515000 2150300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98939e+03 1.20070e+04 1.21342e+01 3.81765e+01 -8.91864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41298e+04 -1.51432e+04 -1.23413e+05 3.06946e+04 -9.27181e+04 Temperature Pressure (bar) Constr. rmsd 3.00626e+02 -5.05154e+01 1.88311e-04 DD step 107519999 load imb.: force 22.6% Step Time Lambda 107520000 2150400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07978e+03 1.20488e+04 1.12769e+01 4.96055e+01 -8.97494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40232e+04 -1.50911e+04 -1.23674e+05 3.08444e+04 -9.28297e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 -4.18037e+00 1.99379e-04 DD step 107524999 load imb.: force 18.6% Step Time Lambda 107525000 2150500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13194e+03 1.20326e+04 1.21518e+01 7.07712e+01 -8.90917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36637e+04 -1.50471e+04 -1.22555e+05 3.02608e+04 -9.22941e+04 Temperature Pressure (bar) Constr. rmsd 2.96378e+02 -1.16207e+02 1.95101e-04 DD step 107529999 load imb.: force 18.7% Step Time Lambda 107530000 2150600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83614e+03 1.18702e+04 2.37218e+01 6.17808e+01 -8.95369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34302e+04 -1.50898e+04 -1.23265e+05 3.03379e+04 -9.29271e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 5.74367e+01 2.02093e-04 DD step 107534999 load imb.: force 20.2% Step Time Lambda 107535000 2150700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20353e+03 1.17108e+04 2.65171e+01 5.95630e+01 -8.96782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35346e+04 -1.50403e+04 -1.23253e+05 3.05269e+04 -9.27257e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 3.02357e+01 1.99258e-04 DD step 107539999 load imb.: force 22.3% Step Time Lambda 107540000 2150800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12252e+03 1.18498e+04 1.47880e+01 5.58365e+01 -8.91413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35988e+04 -1.50339e+04 -1.22731e+05 3.04717e+04 -9.22595e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 -6.56670e+01 1.90178e-04 DD step 107544999 load imb.: force 20.0% Step Time Lambda 107545000 2150900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25623e+03 1.18150e+04 2.69242e+01 4.84209e+01 -8.97095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40657e+04 -1.50248e+04 -1.23653e+05 3.08353e+04 -9.28181e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 2.22450e+01 1.96811e-04 DD step 107549999 load imb.: force 23.2% Step Time Lambda 107550000 2151000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13411e+03 1.18511e+04 1.17183e+01 6.41443e+01 -8.89826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42302e+04 -1.50297e+04 -1.23181e+05 3.00454e+04 -9.31361e+04 Temperature Pressure (bar) Constr. rmsd 2.94268e+02 2.62875e+01 2.00841e-04 DD step 107554999 load imb.: force 21.9% Step Time Lambda 107555000 2151100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07492e+03 1.17139e+04 1.55925e+01 5.18173e+01 -8.87343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36541e+04 -1.49951e+04 -1.22527e+05 3.09169e+04 -9.16104e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 4.51989e+01 2.04981e-04 DD step 107559999 load imb.: force 24.1% Step Time Lambda 107560000 2151200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05090e+03 1.18743e+04 2.02464e+01 4.94524e+01 -8.91995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40562e+04 -1.50955e+04 -1.23356e+05 3.11918e+04 -9.21645e+04 Temperature Pressure (bar) Constr. rmsd 3.05496e+02 1.44375e+02 2.08680e-04 DD step 107564999 load imb.: force 20.8% Step Time Lambda 107565000 2151300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05615e+03 1.16919e+04 2.36510e+01 5.37443e+01 -8.90600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37081e+04 -1.49504e+04 -1.22893e+05 3.04227e+04 -9.24702e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 -2.17027e+01 1.93616e-04 DD step 107569999 load imb.: force 21.4% Step Time Lambda 107570000 2151400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01022e+03 1.19334e+04 1.11614e+01 6.20067e+01 -8.94821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36922e+04 -1.49547e+04 -1.23112e+05 3.06221e+04 -9.24901e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 -3.64912e+01 1.91252e-04 DD step 107574999 load imb.: force 23.3% Step Time Lambda 107575000 2151500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96059e+03 1.19628e+04 1.59524e+01 5.50383e+01 -8.87003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.50970e+04 -1.23765e+05 3.07489e+04 -9.30157e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 3.64738e+01 1.94427e-04 DD step 107579999 load imb.: force 20.6% Step Time Lambda 107580000 2151600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03057e+03 1.18219e+04 1.62294e+01 3.87537e+01 -8.89211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39614e+04 -1.49535e+04 -1.22929e+05 3.07047e+04 -9.22239e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -4.94719e+01 1.89539e-04 DD step 107584999 load imb.: force 23.2% Step Time Lambda 107585000 2151700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01895e+03 1.16397e+04 1.62523e+01 5.28369e+01 -8.94912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33207e+04 -1.48381e+04 -1.22922e+05 3.07606e+04 -9.21615e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -5.14855e+01 1.91855e-04 DD step 107589999 load imb.: force 22.9% Step Time Lambda 107590000 2151800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07716e+03 1.20040e+04 1.47437e+01 6.19748e+01 -8.91123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.51375e+04 -1.23528e+05 3.10039e+04 -9.25240e+04 Temperature Pressure (bar) Constr. rmsd 3.03656e+02 5.39860e+01 1.89996e-04 DD step 107594999 load imb.: force 22.7% Step Time Lambda 107595000 2151900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25383e+03 1.20508e+04 1.98658e+01 7.83339e+01 -8.90626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42281e+04 -1.52684e+04 -1.23156e+05 3.05323e+04 -9.26241e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 7.30542e+01 1.91929e-04 DD step 107599999 load imb.: force 19.4% Step Time Lambda 107600000 2152000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96954e+03 1.18379e+04 1.87126e+01 5.43669e+01 -8.94554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38573e+04 -1.49004e+04 -1.23333e+05 3.05073e+04 -9.28253e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 2.95166e+01 1.96670e-04 DD step 107604999 load imb.: force 20.0% Step Time Lambda 107605000 2152100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24581e+03 1.18843e+04 3.08620e+01 5.11237e+01 -8.91038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38503e+04 -1.49987e+04 -1.22741e+05 3.08429e+04 -9.18978e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 -6.44186e+00 1.92002e-04 DD step 107609999 load imb.: force 20.9% Step Time Lambda 107610000 2152200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89153e+03 1.20744e+04 2.75078e+01 7.59821e+01 -8.94868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.52072e+04 -1.24199e+05 3.03228e+04 -9.38765e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 6.10326e+01 1.98768e-04 DD step 107614999 load imb.: force 22.5% Step Time Lambda 107615000 2152300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85943e+03 1.16418e+04 2.18072e+01 3.82243e+01 -8.94729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35931e+04 -1.46955e+04 -1.23200e+05 3.08384e+04 -9.23619e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 6.24390e+01 1.92734e-04 DD step 107619999 load imb.: force 21.5% Step Time Lambda 107620000 2152400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19607e+03 1.19338e+04 4.30241e+01 5.63719e+01 -8.95645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41646e+04 -1.50650e+04 -1.23565e+05 3.11326e+04 -9.24322e+04 Temperature Pressure (bar) Constr. rmsd 3.04916e+02 -5.28292e+01 1.98468e-04 DD step 107624999 load imb.: force 22.0% Step Time Lambda 107625000 2152500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17108e+03 1.18129e+04 3.07462e+01 5.28400e+01 -8.88689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35791e+04 -1.50791e+04 -1.22460e+05 3.05441e+04 -9.19155e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 -5.60406e+00 1.94332e-04 DD step 107629999 load imb.: force 20.8% Step Time Lambda 107630000 2152600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12243e+03 1.19717e+04 1.50681e+01 4.78145e+01 -8.98129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.50509e+04 -1.23698e+05 3.11850e+04 -9.25129e+04 Temperature Pressure (bar) Constr. rmsd 3.05429e+02 -1.28387e+02 2.01263e-04 DD step 107634999 load imb.: force 20.2% Step Time Lambda 107635000 2152700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88252e+03 1.17607e+04 1.70605e+01 5.53932e+01 -8.91007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42994e+04 -1.49408e+04 -1.23625e+05 3.11194e+04 -9.25060e+04 Temperature Pressure (bar) Constr. rmsd 3.04787e+02 5.03568e+01 2.02905e-04 DD step 107639999 load imb.: force 20.9% Step Time Lambda 107640000 2152800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00514e+03 1.17831e+04 2.58436e+01 4.84813e+01 -8.94137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39629e+04 -1.49735e+04 -1.23487e+05 3.04686e+04 -9.30188e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 4.57884e+00 1.94735e-04 DD step 107644999 load imb.: force 20.2% Step Time Lambda 107645000 2152900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95200e+03 1.18616e+04 2.02810e+01 3.78886e+01 -8.90713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35019e+04 -1.49325e+04 -1.22634e+05 3.12855e+04 -9.13485e+04 Temperature Pressure (bar) Constr. rmsd 3.06413e+02 -1.59691e+01 2.04452e-04 DD step 107649999 load imb.: force 21.2% Step Time Lambda 107650000 2153000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07683e+03 1.19705e+04 1.90249e+01 4.67953e+01 -8.99835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38364e+04 -1.50056e+04 -1.23712e+05 3.06869e+04 -9.30254e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 7.42554e+00 1.93125e-04 DD step 107654999 load imb.: force 23.1% Step Time Lambda 107655000 2153100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31820e+03 1.20508e+04 2.15855e+01 6.14897e+01 -8.95192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39737e+04 -1.51663e+04 -1.23207e+05 3.06294e+04 -9.25776e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 1.40102e+01 1.97342e-04 DD step 107659999 load imb.: force 24.8% Step Time Lambda 107660000 2153200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08824e+03 1.15088e+04 2.99745e+01 4.83464e+01 -8.97086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35422e+04 -1.47502e+04 -1.23326e+05 3.02803e+04 -9.30454e+04 Temperature Pressure (bar) Constr. rmsd 2.96568e+02 -3.51592e+01 1.97676e-04 DD step 107664999 load imb.: force 23.3% Step Time Lambda 107665000 2153300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01557e+03 1.19246e+04 1.67316e+01 5.05422e+01 -8.96062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39431e+04 -1.49297e+04 -1.23472e+05 3.06467e+04 -9.28248e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 -7.15362e+01 2.06356e-04 DD step 107669999 load imb.: force 21.7% Step Time Lambda 107670000 2153400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07042e+03 1.17414e+04 2.15428e+01 3.95945e+01 -8.94490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40090e+04 -1.50415e+04 -1.23627e+05 3.07865e+04 -9.28400e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -7.02584e+01 1.95487e-04 DD step 107674999 load imb.: force 21.7% Step Time Lambda 107675000 2153500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03544e+03 1.22373e+04 3.20776e+01 5.92124e+01 -8.97442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40359e+04 -1.51742e+04 -1.23590e+05 3.04721e+04 -9.31182e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 -1.30806e+02 1.96527e-04 DD step 107679999 load imb.: force 21.3% Step Time Lambda 107680000 2153600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06574e+03 1.17259e+04 3.09430e+01 8.12359e+01 -8.95230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37811e+04 -1.49199e+04 -1.23320e+05 3.06695e+04 -9.26508e+04 Temperature Pressure (bar) Constr. rmsd 3.00380e+02 6.22259e+01 1.89365e-04 DD step 107684999 load imb.: force 21.9% Step Time Lambda 107685000 2153700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20806e+03 1.19894e+04 1.31577e+01 6.53525e+01 -8.94011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44169e+04 -1.50184e+04 -1.23560e+05 3.09244e+04 -9.26360e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 -2.25842e+01 1.97775e-04 DD step 107689999 load imb.: force 20.7% Step Time Lambda 107690000 2153800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03572e+03 1.18761e+04 1.59706e+01 5.49831e+01 -8.92695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36593e+04 -1.50129e+04 -1.22959e+05 3.10870e+04 -9.18719e+04 Temperature Pressure (bar) Constr. rmsd 3.04470e+02 1.20577e+02 2.02162e-04 DD step 107694999 load imb.: force 23.3% Step Time Lambda 107695000 2153900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94231e+03 1.21019e+04 1.41210e+01 4.13783e+01 -8.93444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45173e+04 -1.51352e+04 -1.23897e+05 3.07546e+04 -9.31426e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 -3.38384e-01 1.94839e-04 DD step 107699999 load imb.: force 22.6% Step Time Lambda 107700000 2154000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94430e+03 1.20235e+04 1.40843e+01 5.67240e+01 -8.91986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40624e+04 -1.50842e+04 -1.23307e+05 3.09680e+04 -9.23385e+04 Temperature Pressure (bar) Constr. rmsd 3.03304e+02 9.43422e+00 1.93527e-04 DD step 107704999 load imb.: force 20.0% Step Time Lambda 107705000 2154100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23081e+03 1.17422e+04 1.67745e+01 6.90390e+01 -8.98230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41034e+04 -1.50013e+04 -1.23869e+05 3.10390e+04 -9.28299e+04 Temperature Pressure (bar) Constr. rmsd 3.04000e+02 9.41416e+01 2.01182e-04 DD step 107709999 load imb.: force 21.3% Step Time Lambda 107710000 2154200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98552e+03 1.17782e+04 2.01448e+01 5.92670e+01 -8.90437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39707e+04 -1.50322e+04 -1.23204e+05 3.04651e+04 -9.27384e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 -1.43975e+01 2.07494e-04 DD step 107714999 load imb.: force 22.4% Step Time Lambda 107715000 2154300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01446e+03 1.18987e+04 1.46765e+01 6.73825e+01 -8.97765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40678e+04 -1.49431e+04 -1.23792e+05 3.09525e+04 -9.28396e+04 Temperature Pressure (bar) Constr. rmsd 3.03152e+02 -1.80298e+01 1.95767e-04 DD step 107719999 load imb.: force 24.2% Step Time Lambda 107720000 2154400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01978e+03 1.17146e+04 1.02393e+01 5.79371e+01 -8.92005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39915e+04 -1.49908e+04 -1.23380e+05 3.04944e+04 -9.28859e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -2.84388e+01 1.93638e-04 DD step 107724999 load imb.: force 22.4% Step Time Lambda 107725000 2154500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09624e+03 1.19092e+04 2.44522e+01 6.09331e+01 -8.90623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42395e+04 -1.50993e+04 -1.23310e+05 3.06698e+04 -9.26405e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 -6.17750e+01 1.97605e-04 DD step 107729999 load imb.: force 24.2% Step Time Lambda 107730000 2154600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27082e+03 1.20301e+04 1.69374e+01 7.52853e+01 -8.93745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39610e+04 -1.50901e+04 -1.23033e+05 3.11910e+04 -9.18416e+04 Temperature Pressure (bar) Constr. rmsd 3.05488e+02 2.52786e+01 2.02362e-04 DD step 107734999 load imb.: force 22.3% Step Time Lambda 107735000 2154700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03910e+03 1.20508e+04 1.57384e+01 8.01205e+01 -8.93493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37160e+04 -1.50437e+04 -1.22923e+05 3.02870e+04 -9.26362e+04 Temperature Pressure (bar) Constr. rmsd 2.96635e+02 -9.16924e+00 2.00721e-04 DD step 107739999 load imb.: force 24.0% Step Time Lambda 107740000 2154800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88918e+03 1.19240e+04 1.66373e+01 8.09367e+01 -8.96820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35906e+04 -1.49310e+04 -1.23293e+05 3.07572e+04 -9.25357e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -6.01923e+01 1.96848e-04 DD step 107744999 load imb.: force 20.2% Step Time Lambda 107745000 2154900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96003e+03 1.19860e+04 2.23644e+01 6.41980e+01 -8.89396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42352e+04 -1.49552e+04 -1.23097e+05 3.05036e+04 -9.25939e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 1.72329e+00 1.85089e-04 DD step 107749999 load imb.: force 22.1% Step Time Lambda 107750000 2155000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01611e+03 1.17556e+04 2.24920e+01 4.99682e+01 -8.95440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37796e+04 -1.49650e+04 -1.23444e+05 3.04713e+04 -9.29731e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 4.74810e+01 1.93076e-04 DD step 107754999 load imb.: force 21.3% Step Time Lambda 107755000 2155100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97824e+03 1.17641e+04 2.76161e+01 6.21166e+01 -8.93655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43360e+04 -1.50958e+04 -1.23965e+05 3.13241e+04 -9.26410e+04 Temperature Pressure (bar) Constr. rmsd 3.06792e+02 -1.27025e+01 2.01808e-04 DD step 107759999 load imb.: force 22.1% Step Time Lambda 107760000 2155200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00548e+03 1.18090e+04 1.50918e+01 5.70816e+01 -8.92786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40056e+04 -1.50417e+04 -1.23439e+05 3.10541e+04 -9.23852e+04 Temperature Pressure (bar) Constr. rmsd 3.04148e+02 2.07625e+01 1.95083e-04 DD step 107764999 load imb.: force 22.9% Step Time Lambda 107765000 2155300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03246e+03 1.17564e+04 2.35042e+01 5.69520e+01 -8.94732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39909e+04 -1.49932e+04 -1.23588e+05 3.10880e+04 -9.25000e+04 Temperature Pressure (bar) Constr. rmsd 3.04480e+02 6.23430e+01 1.99211e-04 DD step 107769999 load imb.: force 22.9% Step Time Lambda 107770000 2155400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13072e+03 1.17297e+04 1.62445e+01 6.44266e+01 -8.96422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35925e+04 -1.48854e+04 -1.23179e+05 3.07053e+04 -9.24737e+04 Temperature Pressure (bar) Constr. rmsd 3.00731e+02 -3.25629e+01 1.99143e-04 DD step 107774999 load imb.: force 20.9% Step Time Lambda 107775000 2155500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12070e+03 1.18270e+04 2.50632e+01 7.88179e+01 -8.97249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32849e+04 -1.49866e+04 -1.22945e+05 3.08661e+04 -9.20788e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 -2.72131e-01 1.91825e-04 DD step 107779999 load imb.: force 22.1% Step Time Lambda 107780000 2155600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10607e+03 1.17200e+04 1.15851e+01 6.07594e+01 -8.91592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36103e+04 -1.49280e+04 -1.22799e+05 3.10458e+04 -9.17533e+04 Temperature Pressure (bar) Constr. rmsd 3.04066e+02 -2.52675e+01 1.91601e-04 DD step 107784999 load imb.: force 20.1% Step Time Lambda 107785000 2155700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26898e+03 1.19593e+04 1.04910e+01 8.11615e+01 -8.90956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38984e+04 -1.50026e+04 -1.22677e+05 3.08107e+04 -9.18659e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 5.41578e+01 1.92603e-04 DD step 107789999 load imb.: force 20.9% Step Time Lambda 107790000 2155800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09248e+03 1.19146e+04 1.63713e+01 6.07087e+01 -8.93986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38487e+04 -1.50182e+04 -1.23181e+05 3.04158e+04 -9.27655e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 -9.95466e+01 1.98777e-04 DD step 107794999 load imb.: force 22.0% Step Time Lambda 107795000 2155900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08078e+03 1.17263e+04 1.06891e+01 4.06332e+01 -8.97954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36329e+04 -1.48619e+04 -1.23432e+05 3.08473e+04 -9.25845e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 -8.54984e+00 1.98650e-04 DD step 107799999 load imb.: force 21.6% Step Time Lambda 107800000 2156000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00965e+03 1.22499e+04 1.33180e+01 7.13195e+01 -8.92210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43408e+04 -1.50161e+04 -1.23234e+05 3.03835e+04 -9.28502e+04 Temperature Pressure (bar) Constr. rmsd 2.97580e+02 -5.33807e+00 1.90624e-04 DD step 107804999 load imb.: force 24.5% Step Time Lambda 107805000 2156100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03372e+03 1.18725e+04 1.42958e+01 5.71019e+01 -8.92157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35468e+04 -1.50556e+04 -1.22840e+05 3.09227e+04 -9.19178e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 4.44941e+01 2.02003e-04 DD step 107809999 load imb.: force 22.6% Step Time Lambda 107810000 2156200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99857e+03 1.19267e+04 1.51496e+01 3.77808e+01 -8.91910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41411e+04 -1.50447e+04 -1.23399e+05 3.07123e+04 -9.26864e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -1.68468e+01 1.98862e-04 DD step 107814999 load imb.: force 20.7% Step Time Lambda 107815000 2156300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96439e+03 1.18886e+04 2.49504e+01 4.60218e+01 -8.96800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.49161e+04 -1.23684e+05 3.08176e+04 -9.28660e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 5.49591e+00 1.92646e-04 DD step 107819999 load imb.: force 22.9% Step Time Lambda 107820000 2156400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09152e+03 1.18295e+04 2.01725e+01 4.24216e+01 -8.90836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34743e+04 -1.49624e+04 -1.22537e+05 3.03349e+04 -9.22019e+04 Temperature Pressure (bar) Constr. rmsd 2.97103e+02 1.91834e+01 1.92800e-04 DD step 107824999 load imb.: force 22.6% Step Time Lambda 107825000 2156500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00357e+03 1.19193e+04 1.95430e+01 6.45273e+01 -8.91368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42740e+04 -1.49476e+04 -1.23351e+05 3.08069e+04 -9.25445e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 -1.00726e+01 2.14608e-04 DD step 107829999 load imb.: force 23.3% Step Time Lambda 107830000 2156600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04719e+03 1.17193e+04 1.94784e+01 5.06004e+01 -8.97653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36345e+04 -1.50133e+04 -1.23577e+05 3.03256e+04 -9.32509e+04 Temperature Pressure (bar) Constr. rmsd 2.97012e+02 -3.13906e+01 1.97390e-04 DD step 107834999 load imb.: force 21.1% Step Time Lambda 107835000 2156700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89526e+03 1.18412e+04 3.08716e+01 8.34721e+01 -9.00094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34059e+04 -1.51240e+04 -1.23688e+05 3.08605e+04 -9.28280e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 -5.09838e+01 2.01874e-04 DD step 107839999 load imb.: force 21.5% Step Time Lambda 107840000 2156800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07197e+03 1.20419e+04 9.05796e+00 4.47532e+01 -8.92190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43176e+04 -1.51680e+04 -1.23537e+05 3.05733e+04 -9.29636e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 -5.84508e+01 1.86845e-04 DD step 107844999 load imb.: force 21.8% Step Time Lambda 107845000 2156900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84139e+03 1.17634e+04 2.11395e+01 5.43776e+01 -8.94639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36922e+04 -1.48992e+04 -1.23375e+05 3.08742e+04 -9.25008e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 1.38305e+01 2.00862e-04 DD step 107849999 load imb.: force 20.3% Step Time Lambda 107850000 2157000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12566e+03 1.17147e+04 1.56303e+01 6.75382e+01 -8.90073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37390e+04 -1.50054e+04 -1.22828e+05 3.04560e+04 -9.23722e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 7.21080e+01 2.04263e-04 DD step 107854999 load imb.: force 22.4% Step Time Lambda 107855000 2157100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98897e+03 1.16862e+04 1.49884e+01 7.91054e+01 -8.88780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36374e+04 -1.48619e+04 -1.22608e+05 3.03691e+04 -9.22389e+04 Temperature Pressure (bar) Constr. rmsd 2.97438e+02 6.88330e+01 1.90621e-04 Writing checkpoint, step 107859215 at Sat Apr 4 02:40:48 2015 DD step 107859999 load imb.: force 19.7% Step Time Lambda 107860000 2157200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17774e+03 1.18056e+04 1.97675e+01 6.11704e+01 -8.90860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41956e+04 -1.50949e+04 -1.23312e+05 3.08256e+04 -9.24866e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 -3.26124e+01 2.04280e-04 DD step 107864999 load imb.: force 22.2% Step Time Lambda 107865000 2157300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09955e+03 1.18633e+04 1.79182e+01 5.42695e+01 -8.92849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37776e+04 -1.51254e+04 -1.23153e+05 3.01008e+04 -9.30521e+04 Temperature Pressure (bar) Constr. rmsd 2.94810e+02 -4.16118e+01 1.92771e-04 DD step 107869999 load imb.: force 18.2% Step Time Lambda 107870000 2157400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94924e+03 1.19439e+04 1.31119e+01 6.30046e+01 -8.90295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44844e+04 -1.50454e+04 -1.23590e+05 3.02224e+04 -9.33676e+04 Temperature Pressure (bar) Constr. rmsd 2.96001e+02 -5.19973e+01 1.82916e-04 DD step 107874999 load imb.: force 22.4% Step Time Lambda 107875000 2157500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07948e+03 1.18294e+04 3.01736e+01 6.04835e+01 -8.90917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34834e+04 -1.49479e+04 -1.22523e+05 3.03560e+04 -9.21674e+04 Temperature Pressure (bar) Constr. rmsd 2.97310e+02 -4.48945e+01 1.92733e-04 DD step 107879999 load imb.: force 20.7% Step Time Lambda 107880000 2157600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09565e+03 1.17991e+04 2.16465e+01 7.58249e+01 -8.90208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36996e+04 -1.49811e+04 -1.22709e+05 3.05984e+04 -9.21108e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 4.17772e+01 2.06523e-04 DD step 107884999 load imb.: force 20.2% Step Time Lambda 107885000 2157700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03889e+03 1.20099e+04 9.08278e+00 5.02528e+01 -8.92217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45187e+04 -1.50249e+04 -1.23657e+05 3.02097e+04 -9.34474e+04 Temperature Pressure (bar) Constr. rmsd 2.95877e+02 4.41829e+01 1.87384e-04 DD step 107889999 load imb.: force 19.4% Step Time Lambda 107890000 2157800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18149e+03 1.16396e+04 9.75491e+00 3.47200e+01 -8.94969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39717e+04 -1.49068e+04 -1.23510e+05 3.08700e+04 -9.26398e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 2.08852e+01 2.01677e-04 DD step 107894999 load imb.: force 22.5% Step Time Lambda 107895000 2157900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98529e+03 1.19820e+04 1.23620e+01 5.42395e+01 -8.95944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34942e+04 -1.50086e+04 -1.23063e+05 3.07395e+04 -9.23239e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 7.41614e+01 2.06731e-04 DD step 107899999 load imb.: force 20.7% Step Time Lambda 107900000 2158000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11944e+03 1.17071e+04 1.07090e+01 6.75892e+01 -8.90739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39421e+04 -1.49992e+04 -1.23110e+05 3.05528e+04 -9.25576e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 2.14042e+01 1.97220e-04 DD step 107904999 load imb.: force 21.8% Step Time Lambda 107905000 2158100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16258e+03 1.20627e+04 1.70557e+01 4.51693e+01 -8.93494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39143e+04 -1.52026e+04 -1.23179e+05 3.05971e+04 -9.25817e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 4.08795e+01 1.99728e-04 DD step 107909999 load imb.: force 22.6% Step Time Lambda 107910000 2158200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87298e+03 1.18698e+04 1.68316e+01 4.60744e+01 -8.94403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32749e+04 -1.49244e+04 -1.22834e+05 3.06625e+04 -9.21713e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -1.38233e+02 1.93708e-04 DD step 107914999 load imb.: force 20.3% Step Time Lambda 107915000 2158300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22987e+03 1.20174e+04 1.89782e+01 4.99249e+01 -8.95093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40819e+04 -1.50667e+04 -1.23342e+05 3.08177e+04 -9.25241e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -2.70034e+00 2.01375e-04 DD step 107919999 load imb.: force 27.3% Step Time Lambda 107920000 2158400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04313e+03 1.18879e+04 1.92235e+01 5.25318e+01 -8.90322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38899e+04 -1.50671e+04 -1.22986e+05 3.04377e+04 -9.25487e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 6.93549e+01 2.05420e-04 DD step 107924999 load imb.: force 20.0% Step Time Lambda 107925000 2158500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02864e+03 1.17573e+04 2.26493e+01 4.81253e+01 -8.92668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39569e+04 -1.50548e+04 -1.23422e+05 3.08164e+04 -9.26053e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 -3.92195e+01 1.90799e-04 DD step 107929999 load imb.: force 22.0% Step Time Lambda 107930000 2158600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08670e+03 1.20044e+04 2.34834e+01 7.46990e+01 -8.91709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45047e+04 -1.51028e+04 -1.23589e+05 3.05694e+04 -9.30196e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -4.01427e+01 2.14723e-04 DD step 107934999 load imb.: force 22.1% Step Time Lambda 107935000 2158700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07274e+03 1.18362e+04 1.48186e+01 3.10985e+01 -8.95076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35726e+04 -1.50024e+04 -1.23128e+05 3.08072e+04 -9.23205e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 8.43753e+00 2.03837e-04 DD step 107939999 load imb.: force 21.0% Step Time Lambda 107940000 2158800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99126e+03 1.18565e+04 3.11897e+01 5.53547e+01 -8.90651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41309e+04 -1.50506e+04 -1.23312e+05 3.03789e+04 -9.29334e+04 Temperature Pressure (bar) Constr. rmsd 2.97535e+02 6.93556e+01 1.99453e-04 DD step 107944999 load imb.: force 19.8% Step Time Lambda 107945000 2158900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05798e+03 1.18530e+04 1.83951e+01 6.13763e+01 -8.93343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29161e+04 -1.49629e+04 -1.22223e+05 3.07940e+04 -9.14285e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 1.32809e+01 1.90093e-04 DD step 107949999 load imb.: force 20.6% Step Time Lambda 107950000 2159000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89571e+03 1.18889e+04 1.32692e+01 5.25721e+01 -8.89250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40060e+04 -1.49232e+04 -1.23004e+05 3.06173e+04 -9.23865e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 2.89249e+01 1.84756e-04 DD step 107954999 load imb.: force 21.3% Step Time Lambda 107955000 2159100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14669e+03 1.19308e+04 1.38304e+01 6.12606e+01 -8.94495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42246e+04 -1.51400e+04 -1.23662e+05 3.02077e+04 -9.34539e+04 Temperature Pressure (bar) Constr. rmsd 2.95857e+02 4.22688e+01 1.96660e-04 DD step 107959999 load imb.: force 21.3% Step Time Lambda 107960000 2159200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02952e+03 1.22085e+04 1.87218e+01 6.71168e+01 -8.88069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43583e+04 -1.52092e+04 -1.23050e+05 3.05697e+04 -9.24808e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 -7.89565e+01 1.98619e-04 DD step 107964999 load imb.: force 21.9% Step Time Lambda 107965000 2159300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00157e+03 1.19198e+04 2.15525e+01 5.68220e+01 -8.90920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42730e+04 -1.49689e+04 -1.23334e+05 3.06491e+04 -9.26850e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 7.23334e+01 2.02799e-04 DD step 107969999 load imb.: force 22.4% Step Time Lambda 107970000 2159400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86878e+03 1.17814e+04 2.26209e+01 5.74745e+01 -8.92179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36393e+04 -1.49873e+04 -1.23114e+05 3.07221e+04 -9.23922e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 2.81491e+01 1.98428e-04 DD step 107974999 load imb.: force 22.1% Step Time Lambda 107975000 2159500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32632e+03 1.20390e+04 1.46589e+01 5.86761e+01 -8.92672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43458e+04 -1.51819e+04 -1.23356e+05 3.13495e+04 -9.20067e+04 Temperature Pressure (bar) Constr. rmsd 3.07040e+02 3.19630e+01 2.05987e-04 DD step 107979999 load imb.: force 23.9% Step Time Lambda 107980000 2159600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22829e+03 1.19400e+04 8.97941e+00 6.31997e+01 -8.96305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39423e+04 -1.50581e+04 -1.23390e+05 3.05884e+04 -9.28021e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 1.14103e+01 1.93079e-04 DD step 107984999 load imb.: force 20.6% Step Time Lambda 107985000 2159700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89327e+03 1.19449e+04 7.59588e+00 6.73863e+01 -8.91772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.50535e+04 -1.23348e+05 3.09775e+04 -9.23705e+04 Temperature Pressure (bar) Constr. rmsd 3.03397e+02 -2.17150e+01 2.02053e-04 DD step 107989999 load imb.: force 21.5% Step Time Lambda 107990000 2159800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04242e+03 1.18113e+04 7.33195e+00 5.79381e+01 -8.91972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36277e+04 -1.49732e+04 -1.22879e+05 3.01766e+04 -9.27024e+04 Temperature Pressure (bar) Constr. rmsd 2.95553e+02 -2.00552e+01 1.94308e-04 DD step 107994999 load imb.: force 23.2% Step Time Lambda 107995000 2159900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23268e+03 1.18914e+04 2.10884e+01 4.39904e+01 -8.96598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45423e+04 -1.51688e+04 -1.24182e+05 3.00300e+04 -9.41517e+04 Temperature Pressure (bar) Constr. rmsd 2.94117e+02 -1.82625e+01 1.95315e-04 DD step 107999999 load imb.: force 21.8% Step Time Lambda 108000000 2160000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12751e+03 1.20140e+04 8.64512e+00 4.51975e+01 -8.88584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43477e+04 -1.51896e+04 -1.23200e+05 3.04034e+04 -9.27969e+04 Temperature Pressure (bar) Constr. rmsd 2.97774e+02 7.90918e+00 1.95190e-04 DD step 108004999 load imb.: force 21.1% Step Time Lambda 108005000 2160100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01035e+03 1.20744e+04 2.33284e+01 5.95345e+01 -8.90180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36649e+04 -1.49591e+04 -1.22475e+05 3.00171e+04 -9.24575e+04 Temperature Pressure (bar) Constr. rmsd 2.93990e+02 -1.07185e+01 1.97310e-04 DD step 108009999 load imb.: force 23.1% Step Time Lambda 108010000 2160200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90939e+03 1.20336e+04 1.84177e+01 5.91135e+01 -8.90363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46015e+04 -1.50947e+04 -1.23712e+05 3.07447e+04 -9.29672e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 6.83934e+01 1.86652e-04 DD step 108014999 load imb.: force 22.4% Step Time Lambda 108015000 2160300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91700e+03 1.18925e+04 8.08079e+00 6.24793e+01 -8.95558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42697e+04 -1.50340e+04 -1.23979e+05 3.04507e+04 -9.35288e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 -1.79831e+01 2.01304e-04 DD step 108019999 load imb.: force 25.0% Step Time Lambda 108020000 2160400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15099e+03 1.20616e+04 1.75802e+01 6.62034e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50262e+04 -1.53180e+04 -1.24194e+05 3.07136e+04 -9.34807e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 8.28868e+01 2.04699e-04 DD step 108024999 load imb.: force 20.4% Step Time Lambda 108025000 2160500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08913e+03 1.20051e+04 2.72171e+01 6.03886e+01 -8.91849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41861e+04 -1.52037e+04 -1.23393e+05 3.04861e+04 -9.29069e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 1.99226e+01 1.95408e-04 DD step 108029999 load imb.: force 22.7% Step Time Lambda 108030000 2160600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03703e+03 1.19720e+04 2.42341e+01 7.35268e+01 -8.95487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37840e+04 -1.49217e+04 -1.23148e+05 3.05705e+04 -9.25770e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 1.40262e+01 1.97534e-04 DD step 108034999 load imb.: force 22.2% Step Time Lambda 108035000 2160700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02476e+03 1.20106e+04 1.39996e+01 5.67127e+01 -8.90042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44588e+04 -1.49748e+04 -1.23332e+05 3.06730e+04 -9.26588e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 6.97143e+01 2.03594e-04 DD step 108039999 load imb.: force 23.2% Step Time Lambda 108040000 2160800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14097e+03 1.19060e+04 1.90735e+01 4.59514e+01 -8.90017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42533e+04 -1.50644e+04 -1.23207e+05 3.12825e+04 -9.19248e+04 Temperature Pressure (bar) Constr. rmsd 3.06385e+02 1.49366e+02 1.93549e-04 DD step 108044999 load imb.: force 21.7% Step Time Lambda 108045000 2160900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21298e+03 1.19859e+04 1.56905e+01 6.34828e+01 -8.93822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39925e+04 -1.51119e+04 -1.23209e+05 3.03157e+04 -9.28930e+04 Temperature Pressure (bar) Constr. rmsd 2.96915e+02 -4.29831e+01 2.00075e-04 DD step 108049999 load imb.: force 21.3% Step Time Lambda 108050000 2161000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12254e+03 1.17953e+04 1.03172e+01 5.18719e+01 -8.94598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40685e+04 -1.49639e+04 -1.23512e+05 3.03277e+04 -9.31844e+04 Temperature Pressure (bar) Constr. rmsd 2.97033e+02 6.18831e+01 1.95720e-04 DD step 108054999 load imb.: force 20.7% Step Time Lambda 108055000 2161100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95616e+03 1.17652e+04 9.76762e+00 4.02850e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35832e+04 -1.48885e+04 -1.23094e+05 3.04125e+04 -9.26812e+04 Temperature Pressure (bar) Constr. rmsd 2.97863e+02 6.47649e+01 1.96700e-04 DD step 108059999 load imb.: force 21.1% Step Time Lambda 108060000 2161200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05346e+03 1.16853e+04 1.93385e+01 4.28907e+01 -8.92537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.25158e+04 -1.48905e+04 -1.21859e+05 3.08947e+04 -9.09643e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 -6.72270e+01 2.06094e-04 DD step 108064999 load imb.: force 21.9% Step Time Lambda 108065000 2161300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08749e+03 1.19319e+04 6.74993e+00 5.58817e+01 -8.92971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35662e+04 -1.50684e+04 -1.22850e+05 3.06891e+04 -9.21606e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -2.72567e+00 2.07860e-04 DD step 108069999 load imb.: force 19.9% Step Time Lambda 108070000 2161400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17163e+03 1.19292e+04 1.66440e+01 5.26061e+01 -8.95932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44133e+04 -1.50618e+04 -1.23898e+05 3.07660e+04 -9.31322e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 4.51884e+01 2.09474e-04 DD step 108074999 load imb.: force 22.1% Step Time Lambda 108075000 2161500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02479e+03 1.18701e+04 8.70215e+00 8.03054e+01 -8.87108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40972e+04 -1.49366e+04 -1.22761e+05 3.04432e+04 -9.23176e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 -5.84297e-02 2.00601e-04 DD step 108079999 load imb.: force 24.0% Step Time Lambda 108080000 2161600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30195e+03 1.20011e+04 9.68145e+00 5.26640e+01 -8.94442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35599e+04 -1.50156e+04 -1.22654e+05 3.08437e+04 -9.18106e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 -1.73304e+00 2.01874e-04 DD step 108084999 load imb.: force 24.5% Step Time Lambda 108085000 2161700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08420e+03 1.19262e+04 2.20870e+01 6.44081e+01 -8.98769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34722e+04 -1.49100e+04 -1.23162e+05 3.08593e+04 -9.23029e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 -1.36827e+01 1.97566e-04 DD step 108089999 load imb.: force 23.1% Step Time Lambda 108090000 2161800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83384e+03 1.18973e+04 2.46474e+01 5.68455e+01 -8.83828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43151e+04 -1.50282e+04 -1.22914e+05 3.10069e+04 -9.19066e+04 Temperature Pressure (bar) Constr. rmsd 3.03685e+02 4.95729e+01 2.00389e-04 DD step 108094999 load imb.: force 23.8% Step Time Lambda 108095000 2161900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20254e+03 1.17967e+04 2.30457e+01 7.09431e+01 -8.85355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.50789e+04 -1.23345e+05 3.10195e+04 -9.23258e+04 Temperature Pressure (bar) Constr. rmsd 3.03809e+02 -6.29652e+01 1.99561e-04 DD step 108099999 load imb.: force 20.7% Step Time Lambda 108100000 2162000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89971e+03 1.17687e+04 1.05278e+01 5.63529e+01 -8.94326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39183e+04 -1.50322e+04 -1.23648e+05 3.03311e+04 -9.33168e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 -8.88628e+01 1.90158e-04 DD step 108104999 load imb.: force 24.5% Step Time Lambda 108105000 2162100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00774e+03 1.20733e+04 1.16574e+01 9.12233e+01 -8.94545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.50818e+04 -1.23691e+05 3.07081e+04 -9.29828e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 1.69246e+02 2.06060e-04 DD step 108109999 load imb.: force 24.1% Step Time Lambda 108110000 2162200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09634e+03 1.21280e+04 2.68768e+01 6.19939e+01 -8.91741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46133e+04 -1.51071e+04 -1.23581e+05 3.08496e+04 -9.27315e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 1.98931e+01 2.09760e-04 DD step 108114999 load imb.: force 19.0% Step Time Lambda 108115000 2162300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18220e+03 1.20110e+04 1.18818e+01 6.13935e+01 -8.91823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44506e+04 -1.50870e+04 -1.23454e+05 3.06198e+04 -9.28337e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 6.88754e+01 1.92910e-04 DD step 108119999 load imb.: force 20.3% Step Time Lambda 108120000 2162400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01389e+03 1.21465e+04 2.58508e+01 3.81184e+01 -8.87597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43666e+04 -1.50984e+04 -1.23000e+05 3.10991e+04 -9.19013e+04 Temperature Pressure (bar) Constr. rmsd 3.04588e+02 3.63923e+01 1.98420e-04 DD step 108124999 load imb.: force 23.2% Step Time Lambda 108125000 2162500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13824e+03 1.17463e+04 1.73535e+01 7.98727e+01 -8.86999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38303e+04 -1.49133e+04 -1.22462e+05 3.09747e+04 -9.14871e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 4.86441e+01 1.94356e-04 DD step 108129999 load imb.: force 22.8% Step Time Lambda 108130000 2162600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00919e+03 1.19099e+04 1.33925e+01 8.41105e+01 -8.90721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36459e+04 -1.49771e+04 -1.22678e+05 3.08554e+04 -9.18230e+04 Temperature Pressure (bar) Constr. rmsd 3.02201e+02 -7.51215e+01 2.09296e-04 DD step 108134999 load imb.: force 21.6% Step Time Lambda 108135000 2162700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95075e+03 1.18440e+04 1.65212e+01 6.55337e+01 -8.94004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37076e+04 -1.50183e+04 -1.23249e+05 3.06028e+04 -9.26466e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 4.67034e+01 1.81862e-04 DD step 108139999 load imb.: force 21.0% Step Time Lambda 108140000 2162800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81224e+03 1.19137e+04 1.23089e+01 4.02875e+01 -8.93623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38390e+04 -1.48404e+04 -1.23263e+05 3.07885e+04 -9.24746e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 -8.75856e+01 1.97958e-04 DD step 108144999 load imb.: force 23.2% Step Time Lambda 108145000 2162900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07235e+03 1.18602e+04 2.03750e+01 5.89873e+01 -8.92845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38114e+04 -1.50365e+04 -1.23120e+05 3.05741e+04 -9.25463e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 1.40757e+01 1.97314e-04 DD step 108149999 load imb.: force 22.9% Step Time Lambda 108150000 2163000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07087e+03 1.20913e+04 2.00680e+01 7.52417e+01 -8.91789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40386e+04 -1.52101e+04 -1.23170e+05 3.09509e+04 -9.22191e+04 Temperature Pressure (bar) Constr. rmsd 3.03137e+02 3.90217e+01 1.99221e-04 DD step 108154999 load imb.: force 21.6% Step Time Lambda 108155000 2163100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01571e+03 1.22361e+04 1.79263e+01 7.61582e+01 -8.89865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42380e+04 -1.52024e+04 -1.23081e+05 3.05297e+04 -9.25513e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 6.27441e+01 2.03990e-04 DD step 108159999 load imb.: force 20.9% Step Time Lambda 108160000 2163200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24314e+03 1.19576e+04 1.35261e+01 8.25912e+01 -8.96195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41076e+04 -1.51293e+04 -1.23559e+05 3.05311e+04 -9.30283e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 -2.36995e+01 2.05386e-04 DD step 108164999 load imb.: force 19.6% Step Time Lambda 108165000 2163300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95393e+03 1.20885e+04 1.79159e+01 5.84677e+01 -8.91608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40872e+04 -1.50471e+04 -1.23176e+05 3.09211e+04 -9.22552e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 4.09942e+01 1.97352e-04 DD step 108169999 load imb.: force 21.5% Step Time Lambda 108170000 2163400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90828e+03 1.19327e+04 1.57488e+01 6.80950e+01 -8.96733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44685e+04 -1.49900e+04 -1.24207e+05 3.09462e+04 -9.32607e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 -2.57816e+01 2.01225e-04 DD step 108174999 load imb.: force 19.9% Step Time Lambda 108175000 2163500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22108e+03 1.19540e+04 2.86860e+01 7.03893e+01 -8.92978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40405e+04 -1.50937e+04 -1.23158e+05 3.07442e+04 -9.24136e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 -2.22771e+01 2.02221e-04 DD step 108179999 load imb.: force 21.2% Step Time Lambda 108180000 2163600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02437e+03 1.19435e+04 1.14433e+01 7.24296e+01 -8.93505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37545e+04 -1.49380e+04 -1.22991e+05 3.07695e+04 -9.22217e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 3.56046e+01 1.97496e-04 DD step 108184999 load imb.: force 20.2% Step Time Lambda 108185000 2163700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19649e+03 1.19075e+04 3.34871e+01 6.66526e+01 -9.00768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34852e+04 -1.49326e+04 -1.23290e+05 3.02594e+04 -9.30310e+04 Temperature Pressure (bar) Constr. rmsd 2.96364e+02 -4.73930e+01 1.94425e-04 DD step 108189999 load imb.: force 22.3% Step Time Lambda 108190000 2163800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15598e+03 1.19003e+04 1.93911e+01 6.55084e+01 -8.99631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40032e+04 -1.49514e+04 -1.23777e+05 3.09931e+04 -9.27835e+04 Temperature Pressure (bar) Constr. rmsd 3.03550e+02 1.29903e+02 1.98242e-04 DD step 108194999 load imb.: force 22.6% Step Time Lambda 108195000 2163900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91723e+03 1.19513e+04 3.34477e+01 5.53587e+01 -8.95316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41668e+04 -1.50442e+04 -1.23785e+05 3.09638e+04 -9.28215e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 2.30403e+01 1.94786e-04 DD step 108199999 load imb.: force 21.7% Step Time Lambda 108200000 2164000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01982e+03 1.18231e+04 2.12622e+01 5.82054e+01 -8.98571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39053e+04 -1.50281e+04 -1.23868e+05 3.04798e+04 -9.33882e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 3.12293e+01 1.82914e-04 DD step 108204999 load imb.: force 21.2% Step Time Lambda 108205000 2164100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18609e+03 1.16313e+04 2.26648e+01 5.48093e+01 -8.95781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39180e+04 -1.49707e+04 -1.23572e+05 3.05607e+04 -9.30112e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 3.91774e+01 1.96082e-04 DD step 108209999 load imb.: force 21.5% Step Time Lambda 108210000 2164200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08422e+03 1.18164e+04 1.11964e+01 5.98712e+01 -8.94935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39954e+04 -1.51235e+04 -1.23641e+05 3.05159e+04 -9.31249e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 2.91919e+01 1.95300e-04 DD step 108214999 load imb.: force 22.5% Step Time Lambda 108215000 2164300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17142e+03 1.20935e+04 1.73189e+01 5.82038e+01 -8.90198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37853e+04 -1.51501e+04 -1.22615e+05 3.07408e+04 -9.18739e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 -2.05345e+01 1.99412e-04 DD step 108219999 load imb.: force 23.3% Step Time Lambda 108220000 2164400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13130e+03 1.18451e+04 3.12203e+01 7.61172e+01 -8.92305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36634e+04 -1.49247e+04 -1.22735e+05 3.06527e+04 -9.20822e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 4.74767e+01 1.91824e-04 DD step 108224999 load imb.: force 21.1% Step Time Lambda 108225000 2164500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04140e+03 1.20032e+04 1.94267e+01 6.74299e+01 -8.89328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40417e+04 -1.50777e+04 -1.22921e+05 3.04817e+04 -9.24390e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 -1.67160e+01 1.87515e-04 DD step 108229999 load imb.: force 23.3% Step Time Lambda 108230000 2164600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08685e+03 1.18284e+04 1.14802e+01 6.78446e+01 -8.93976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41688e+04 -1.50697e+04 -1.23642e+05 3.09863e+04 -9.26553e+04 Temperature Pressure (bar) Constr. rmsd 3.03483e+02 -1.05053e+00 2.00949e-04 DD step 108234999 load imb.: force 24.7% Step Time Lambda 108235000 2164700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01164e+03 1.19330e+04 2.97576e+01 5.24309e+01 -8.87103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38630e+04 -1.50257e+04 -1.22572e+05 3.10170e+04 -9.15551e+04 Temperature Pressure (bar) Constr. rmsd 3.03784e+02 1.95353e+01 1.93373e-04 DD step 108239999 load imb.: force 25.0% Step Time Lambda 108240000 2164800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00931e+03 1.18649e+04 2.79927e+01 4.88100e+01 -8.89968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39043e+04 -1.49808e+04 -1.22931e+05 3.04635e+04 -9.24674e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -4.88006e+01 1.90285e-04 DD step 108244999 load imb.: force 21.7% Step Time Lambda 108245000 2164900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04778e+03 1.18135e+04 8.69318e+00 6.11213e+01 -8.88400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38634e+04 -1.48903e+04 -1.22663e+05 3.10818e+04 -9.15807e+04 Temperature Pressure (bar) Constr. rmsd 3.04419e+02 -1.65087e+01 1.98295e-04 DD step 108249999 load imb.: force 19.6% Step Time Lambda 108250000 2165000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97020e+03 1.20230e+04 3.43586e+01 5.35528e+01 -8.87794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40937e+04 -1.50823e+04 -1.22874e+05 3.05933e+04 -9.22810e+04 Temperature Pressure (bar) Constr. rmsd 2.99634e+02 7.24538e+01 1.86957e-04 DD step 108254999 load imb.: force 24.4% Step Time Lambda 108255000 2165100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01394e+03 1.17916e+04 1.20085e+01 4.80639e+01 -8.91034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36567e+04 -1.49435e+04 -1.22838e+05 3.04900e+04 -9.23480e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 8.31652e+01 1.91244e-04 DD step 108259999 load imb.: force 24.0% Step Time Lambda 108260000 2165200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87647e+03 1.18185e+04 2.19175e+01 6.62837e+01 -8.84279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43023e+04 -1.49765e+04 -1.22923e+05 3.09031e+04 -9.20204e+04 Temperature Pressure (bar) Constr. rmsd 3.02668e+02 1.36856e+02 2.03109e-04 DD step 108264999 load imb.: force 25.8% Step Time Lambda 108265000 2165300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03550e+03 1.19332e+04 2.12624e+01 4.73826e+01 -8.95653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40934e+04 -1.51477e+04 -1.23769e+05 3.11486e+04 -9.26204e+04 Temperature Pressure (bar) Constr. rmsd 3.05073e+02 6.92358e+01 1.94089e-04 DD step 108269999 load imb.: force 20.9% Step Time Lambda 108270000 2165400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94794e+03 1.16881e+04 2.45664e+01 6.53626e+01 -8.92931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36871e+04 -1.47782e+04 -1.23032e+05 3.10716e+04 -9.19609e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 -1.03483e+01 2.04877e-04 DD step 108274999 load imb.: force 20.6% Step Time Lambda 108275000 2165500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20041e+03 1.18277e+04 2.68082e+01 4.69077e+01 -8.95866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39997e+04 -1.50405e+04 -1.23525e+05 3.09662e+04 -9.25588e+04 Temperature Pressure (bar) Constr. rmsd 3.03286e+02 3.29265e+01 2.03223e-04 DD step 108279999 load imb.: force 21.5% Step Time Lambda 108280000 2165600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11510e+03 1.18116e+04 2.02746e+01 5.44848e+01 -8.92783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38312e+04 -1.50830e+04 -1.23191e+05 3.06790e+04 -9.25120e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 -1.28094e+02 1.98002e-04 DD step 108284999 load imb.: force 20.3% Step Time Lambda 108285000 2165700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10776e+03 1.17985e+04 1.23826e+01 6.64742e+01 -8.97319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39491e+04 -1.49009e+04 -1.23597e+05 3.06896e+04 -9.29072e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 9.03387e+01 2.09018e-04 DD step 108289999 load imb.: force 21.5% Step Time Lambda 108290000 2165800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97292e+03 1.18268e+04 2.08938e+01 5.77074e+01 -8.94765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.49903e+04 -1.23952e+05 3.08351e+04 -9.31167e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 -1.15476e+02 1.96727e-04 DD step 108294999 load imb.: force 23.6% Step Time Lambda 108295000 2165900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81841e+03 1.19673e+04 1.58835e+01 5.29056e+01 -8.92878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33437e+04 -1.49718e+04 -1.22749e+05 3.07132e+04 -9.20356e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -1.44455e+02 1.82677e-04 DD step 108299999 load imb.: force 20.4% Step Time Lambda 108300000 2166000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23994e+03 1.19448e+04 1.55664e+01 3.82073e+01 -8.89891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39768e+04 -1.50489e+04 -1.22776e+05 3.03654e+04 -9.24109e+04 Temperature Pressure (bar) Constr. rmsd 2.97402e+02 -7.64889e+00 1.89922e-04 DD step 108304999 load imb.: force 24.8% Step Time Lambda 108305000 2166100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80263e+03 1.19362e+04 2.39301e+01 5.86446e+01 -8.96031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42346e+04 -1.48579e+04 -1.23874e+05 3.09412e+04 -9.29330e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 5.01203e+00 1.99197e-04 DD step 108309999 load imb.: force 22.7% Step Time Lambda 108310000 2166200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15932e+03 1.19054e+04 1.25171e+01 7.06521e+01 -8.98430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33622e+04 -1.50664e+04 -1.23124e+05 3.09549e+04 -9.21687e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 -1.24643e+02 2.01786e-04 DD step 108314999 load imb.: force 22.2% Step Time Lambda 108315000 2166300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05539e+03 1.18829e+04 2.37004e+01 5.92534e+01 -9.00788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30244e+04 -1.49271e+04 -1.23009e+05 3.04737e+04 -9.25354e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 -1.81578e+01 1.90091e-04 Writing checkpoint, step 108316240 at Sat Apr 4 02:55:48 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Sat Apr 4 12:39:01 2015 Host: nid01314 pid: 16758 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 1698 1699 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 1692 1698 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.57 nm Y 3.14 nm Z 3.16 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.568 nm atoms separated by up to 5 constraints (-rcon) 1.568 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.77 Y 0.38 Z 0.38 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 108316240: 138 154 162 143 130 152 149 129 133 144 152 136 141 157 154 141 133 151 150 135 133 163 161 133 139 147 153 132 139 153 162 133 Grid: 4 x 5 x 5 cells Initial temperature: 304.793 K Started mdrun on node 0 Sat Apr 4 12:39:02 2015 Step Time Lambda 108316240 2166324.80000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00314e+03 1.18797e+04 2.11346e+01 5.03676e+01 -8.90364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40835e+04 -1.50333e+04 -1.23199e+05 3.10804e+04 -9.21185e+04 Temperature Pressure (bar) Constr. rmsd 3.04405e+02 -1.37589e+01 0.00000e+00 DD step 108316244 load imb.: force 20.8% DD step 108319999 load imb.: force 25.1% Step Time Lambda 108320000 2166400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01966e+03 1.19807e+04 1.29664e+01 3.78850e+01 -8.88992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44337e+04 -1.51249e+04 -1.23406e+05 3.05333e+04 -9.28732e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 3.58191e+00 1.95405e-04 DD step 108324999 load imb.: force 25.7% Step Time Lambda 108325000 2166500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72476e+03 1.17182e+04 2.38217e+01 8.62251e+01 -8.94371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37645e+04 -1.48235e+04 -1.23472e+05 3.03829e+04 -9.30893e+04 Temperature Pressure (bar) Constr. rmsd 2.97573e+02 4.06986e+01 1.92464e-04 DD step 108329999 load imb.: force 25.3% Step Time Lambda 108330000 2166600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92467e+03 1.19325e+04 1.23291e+01 6.15775e+01 -8.91489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38772e+04 -1.50802e+04 -1.23175e+05 3.02392e+04 -9.29360e+04 Temperature Pressure (bar) Constr. rmsd 2.96166e+02 1.10728e+02 1.88228e-04 DD step 108334999 load imb.: force 23.7% Step Time Lambda 108335000 2166700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12692e+03 1.17427e+04 1.97628e+01 8.24472e+01 -8.90537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42326e+04 -1.49186e+04 -1.23233e+05 3.05900e+04 -9.26431e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 9.62808e+01 1.88370e-04 DD step 108339999 load imb.: force 21.7% Step Time Lambda 108340000 2166800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21904e+03 1.19689e+04 1.65709e+01 5.48565e+01 -8.89606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42837e+04 -1.51391e+04 -1.23124e+05 3.05635e+04 -9.25605e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 8.30610e+01 2.03574e-04 DD step 108344999 load imb.: force 22.8% Step Time Lambda 108345000 2166900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72060e+03 1.17299e+04 1.19289e+01 3.97619e+01 -8.99945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36435e+04 -1.48220e+04 -1.23958e+05 3.07323e+04 -9.32254e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 2.03295e+00 1.88148e-04 DD step 108349999 load imb.: force 20.6% Step Time Lambda 108350000 2167000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15864e+03 1.17835e+04 2.27110e+01 6.99650e+01 -8.91851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35681e+04 -1.49806e+04 -1.22699e+05 3.04692e+04 -9.22298e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 6.94179e+01 2.02892e-04 DD step 108354999 load imb.: force 21.8% Step Time Lambda 108355000 2167100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11968e+03 1.15996e+04 1.95085e+01 6.69469e+01 -8.89842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.50014e+04 -1.23041e+05 3.05978e+04 -9.24432e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 7.03682e+01 1.96441e-04 DD step 108359999 load imb.: force 21.9% Step Time Lambda 108360000 2167200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08235e+03 1.19442e+04 2.27086e+01 5.29067e+01 -8.87840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50361e+04 -1.50243e+04 -1.23742e+05 3.06758e+04 -9.30665e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 1.30942e+02 1.94371e-04 DD step 108364999 load imb.: force 24.1% Step Time Lambda 108365000 2167300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86024e+03 1.21547e+04 2.24376e+01 7.07948e+01 -8.94959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38046e+04 -1.51117e+04 -1.23304e+05 3.02587e+04 -9.30454e+04 Temperature Pressure (bar) Constr. rmsd 2.96357e+02 4.81271e+01 1.91935e-04 DD step 108369999 load imb.: force 21.0% Step Time Lambda 108370000 2167400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06078e+03 1.19177e+04 1.52883e+01 5.67643e+01 -8.91619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40485e+04 -1.50021e+04 -1.23162e+05 3.03436e+04 -9.28184e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 -7.02478e+01 1.88107e-04 DD step 108374999 load imb.: force 25.7% Step Time Lambda 108375000 2167500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03325e+03 1.19521e+04 2.03134e+01 6.97934e+01 -8.94072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41759e+04 -1.51536e+04 -1.23661e+05 3.06585e+04 -9.30028e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 -2.55912e+00 1.88366e-04 DD step 108379999 load imb.: force 23.1% Step Time Lambda 108380000 2167600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06268e+03 1.14287e+04 1.79097e+01 5.61482e+01 -8.88703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27152e+04 -1.48766e+04 -1.21897e+05 3.08720e+04 -9.10246e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 3.23608e+01 2.11945e-04 DD step 108384999 load imb.: force 24.2% Step Time Lambda 108385000 2167700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95271e+03 1.19609e+04 1.58169e+01 6.68168e+01 -8.93952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38657e+04 -1.49738e+04 -1.23238e+05 3.02871e+04 -9.29514e+04 Temperature Pressure (bar) Constr. rmsd 2.96635e+02 1.78052e+01 2.03772e-04 DD step 108389999 load imb.: force 22.3% Step Time Lambda 108390000 2167800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08767e+03 1.18473e+04 1.77902e+01 6.82745e+01 -8.94198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42764e+04 -1.50558e+04 -1.23731e+05 3.05295e+04 -9.32015e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 2.52526e+01 2.00425e-04 DD step 108394999 load imb.: force 26.2% Step Time Lambda 108395000 2167900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.16451e+04 1.77580e+01 5.54238e+01 -8.87251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42217e+04 -1.50270e+04 -1.23234e+05 3.04504e+04 -9.27833e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 -5.49995e+01 1.95964e-04 DD step 108399999 load imb.: force 25.9% Step Time Lambda 108400000 2168000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04600e+03 1.19609e+04 1.53168e+01 3.61350e+01 -8.90427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42631e+04 -1.49515e+04 -1.23199e+05 3.09416e+04 -9.22573e+04 Temperature Pressure (bar) Constr. rmsd 3.03045e+02 -7.46437e+00 2.07661e-04 DD step 108404999 load imb.: force 21.3% Step Time Lambda 108405000 2168100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05488e+03 1.19227e+04 1.33368e+01 5.30805e+01 -8.92850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36062e+04 -1.49041e+04 -1.22751e+05 3.06248e+04 -9.21266e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 -7.54994e+01 1.99077e-04 DD step 108409999 load imb.: force 21.6% Step Time Lambda 108410000 2168200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98766e+03 1.18674e+04 1.80862e+01 3.65240e+01 -8.91202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36329e+04 -1.48812e+04 -1.22725e+05 3.07845e+04 -9.19402e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 6.19787e-01 1.91435e-04 DD step 108414999 load imb.: force 22.2% Step Time Lambda 108415000 2168300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08833e+03 1.21143e+04 1.92706e+01 6.32862e+01 -8.87711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40167e+04 -1.51336e+04 -1.22636e+05 3.13514e+04 -9.12849e+04 Temperature Pressure (bar) Constr. rmsd 3.07059e+02 3.60610e+01 2.11179e-04 DD step 108419999 load imb.: force 23.4% Step Time Lambda 108420000 2168400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95878e+03 1.18757e+04 1.01251e+01 6.30025e+01 -8.91865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36265e+04 -1.49465e+04 -1.22852e+05 3.05696e+04 -9.22823e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 1.64531e+01 2.02446e-04 DD step 108424999 load imb.: force 23.5% Step Time Lambda 108425000 2168500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14531e+03 1.17277e+04 1.42248e+01 5.49879e+01 -8.97142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36082e+04 -1.49525e+04 -1.23333e+05 3.03420e+04 -9.29906e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 3.01466e+01 1.86198e-04 DD step 108429999 load imb.: force 23.2% Step Time Lambda 108430000 2168600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00673e+03 1.20028e+04 1.96596e+01 7.35473e+01 -8.90265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47389e+04 -1.52752e+04 -1.23938e+05 3.04158e+04 -9.35222e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 -2.59093e+01 1.90448e-04 DD step 108434999 load imb.: force 22.3% Step Time Lambda 108435000 2168700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18582e+03 1.20281e+04 8.41423e+00 4.52383e+01 -8.97830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38424e+04 -1.50975e+04 -1.23455e+05 3.05968e+04 -9.28585e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 3.76954e+01 1.97870e-04 DD step 108439999 load imb.: force 23.8% Step Time Lambda 108440000 2168800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93250e+03 1.16343e+04 1.63344e+01 6.19685e+01 -8.93159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37798e+04 -1.50006e+04 -1.23451e+05 3.07706e+04 -9.26806e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -5.94162e+01 1.97099e-04 DD step 108444999 load imb.: force 24.3% Step Time Lambda 108445000 2168900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11933e+03 1.17612e+04 9.87387e+00 4.85738e+01 -8.95203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32132e+04 -1.49190e+04 -1.22714e+05 3.06310e+04 -9.20825e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 -6.46963e+01 2.03529e-04 DD step 108449999 load imb.: force 24.4% Step Time Lambda 108450000 2169000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93441e+03 1.18483e+04 1.49974e+01 6.21919e+01 -8.87026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41558e+04 -1.49754e+04 -1.22974e+05 3.04249e+04 -9.25490e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 4.64037e+01 1.90158e-04 DD step 108454999 load imb.: force 23.3% Step Time Lambda 108455000 2169100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95294e+03 1.20192e+04 2.16097e+01 7.20229e+01 -8.93182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42721e+04 -1.51370e+04 -1.23662e+05 3.06278e+04 -9.30337e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 5.76380e-01 1.88487e-04 DD step 108459999 load imb.: force 23.0% Step Time Lambda 108460000 2169200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12992e+03 1.20422e+04 1.72876e+01 4.64390e+01 -8.90246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42819e+04 -1.52205e+04 -1.23291e+05 3.03852e+04 -9.29060e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 2.89657e+01 1.89844e-04 DD step 108464999 load imb.: force 24.6% Step Time Lambda 108465000 2169300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98095e+03 1.19347e+04 2.04875e+01 8.56334e+01 -8.91300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40130e+04 -1.50063e+04 -1.23128e+05 3.05756e+04 -9.25519e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -3.39076e+01 2.00787e-04 DD step 108469999 load imb.: force 22.3% Step Time Lambda 108470000 2169400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09715e+03 1.19146e+04 1.21440e+01 6.59917e+01 -8.92986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43030e+04 -1.50704e+04 -1.23582e+05 3.08242e+04 -9.27579e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -2.32737e+01 1.95811e-04 DD step 108474999 load imb.: force 25.9% Step Time Lambda 108475000 2169500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00422e+03 1.20943e+04 7.42705e+00 4.60569e+01 -8.87569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46913e+04 -1.52247e+04 -1.23521e+05 3.03620e+04 -9.31589e+04 Temperature Pressure (bar) Constr. rmsd 2.97368e+02 5.82555e+01 1.96862e-04 DD step 108479999 load imb.: force 22.5% Step Time Lambda 108480000 2169600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09126e+03 1.19183e+04 1.48597e+01 7.17289e+01 -8.96355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37788e+04 -1.50014e+04 -1.23320e+05 3.04535e+04 -9.28662e+04 Temperature Pressure (bar) Constr. rmsd 2.98265e+02 9.42103e+01 1.91552e-04 DD step 108484999 load imb.: force 25.9% Step Time Lambda 108485000 2169700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99685e+03 1.18983e+04 1.36858e+01 5.81137e+01 -8.91561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38034e+04 -1.49361e+04 -1.22929e+05 3.02480e+04 -9.26807e+04 Temperature Pressure (bar) Constr. rmsd 2.96252e+02 1.09638e+02 1.91725e-04 DD step 108489999 load imb.: force 22.8% Step Time Lambda 108490000 2169800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82252e+03 1.19541e+04 1.57846e+01 5.15837e+01 -8.86579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39916e+04 -1.49920e+04 -1.22798e+05 3.10311e+04 -9.17664e+04 Temperature Pressure (bar) Constr. rmsd 3.03922e+02 -9.06181e+00 1.93447e-04 DD step 108494999 load imb.: force 20.8% Step Time Lambda 108495000 2169900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06947e+03 1.16658e+04 2.51421e+01 6.68300e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40363e+04 -1.48186e+04 -1.23350e+05 3.07834e+04 -9.25666e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 6.92771e+01 1.93156e-04 DD step 108499999 load imb.: force 24.3% Step Time Lambda 108500000 2170000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03787e+03 1.19782e+04 1.51513e+01 5.42349e+01 -8.88898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43930e+04 -1.48824e+04 -1.23080e+05 3.06398e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 3.00089e+02 -3.81345e+01 1.92534e-04 DD step 108504999 load imb.: force 22.0% Step Time Lambda 108505000 2170100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02472e+03 1.20653e+04 1.25868e+01 7.23641e+01 -8.95910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42391e+04 -1.49648e+04 -1.23620e+05 3.07615e+04 -9.28585e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 -4.47068e+01 1.92707e-04 DD step 108509999 load imb.: force 23.3% Step Time Lambda 108510000 2170200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04823e+03 1.18226e+04 1.81878e+01 6.33665e+01 -8.94361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39305e+04 -1.50130e+04 -1.23427e+05 3.02622e+04 -9.31650e+04 Temperature Pressure (bar) Constr. rmsd 2.96391e+02 -1.90072e+01 1.90426e-04 DD step 108514999 load imb.: force 23.1% Step Time Lambda 108515000 2170300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11549e+03 1.20123e+04 1.25040e+01 7.53262e+01 -8.86022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39658e+04 -1.49559e+04 -1.22308e+05 3.01491e+04 -9.21591e+04 Temperature Pressure (bar) Constr. rmsd 2.95284e+02 2.51362e+01 1.94963e-04 DD step 108519999 load imb.: force 21.8% Step Time Lambda 108520000 2170400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07421e+03 1.21626e+04 2.42709e+01 6.42314e+01 -8.95173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42731e+04 -1.50062e+04 -1.23471e+05 3.03813e+04 -9.30900e+04 Temperature Pressure (bar) Constr. rmsd 2.97557e+02 -1.03145e+01 1.85582e-04 DD step 108524999 load imb.: force 22.9% Step Time Lambda 108525000 2170500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10724e+03 1.18310e+04 1.73894e+01 7.18274e+01 -8.90476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31760e+04 -1.48348e+04 -1.22031e+05 3.10493e+04 -9.09816e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 -3.84485e+01 1.96276e-04 DD step 108529999 load imb.: force 25.3% Step Time Lambda 108530000 2170600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00889e+03 1.20005e+04 2.11584e+01 5.76862e+01 -8.92750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41769e+04 -1.51213e+04 -1.23485e+05 3.03626e+04 -9.31223e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 1.98401e+01 1.91375e-04 DD step 108534999 load imb.: force 23.4% Step Time Lambda 108535000 2170700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13147e+03 1.16680e+04 1.83933e+01 8.49913e+01 -8.91028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33852e+04 -1.49492e+04 -1.22534e+05 3.04458e+04 -9.20886e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 -1.62788e+01 1.92770e-04 DD step 108539999 load imb.: force 22.4% Step Time Lambda 108540000 2170800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07054e+03 1.18639e+04 2.96119e+01 5.91493e+01 -8.96494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38998e+04 -1.50490e+04 -1.23575e+05 3.06331e+04 -9.29419e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 1.44526e+01 2.08629e-04 DD step 108544999 load imb.: force 26.8% Step Time Lambda 108545000 2170900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96273e+03 1.21365e+04 2.86480e+01 5.62774e+01 -8.90022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.52186e+04 -1.23509e+05 3.05764e+04 -9.29324e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 6.69380e+00 1.93483e-04 DD step 108549999 load imb.: force 21.1% Step Time Lambda 108550000 2171000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10807e+03 1.18096e+04 1.06323e+01 4.74920e+01 -8.92357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44220e+04 -1.50461e+04 -1.23728e+05 3.03254e+04 -9.34025e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 1.10755e+01 1.93350e-04 DD step 108554999 load imb.: force 23.3% Step Time Lambda 108555000 2171100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00926e+03 1.18670e+04 9.73847e+00 5.77410e+01 -8.88907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39754e+04 -1.49719e+04 -1.22894e+05 3.07496e+04 -9.21446e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -5.73140e+00 2.10744e-04 DD step 108559999 load imb.: force 19.7% Step Time Lambda 108560000 2171200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14578e+03 1.16915e+04 1.94249e+01 7.00685e+01 -8.92832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32234e+04 -1.49686e+04 -1.22548e+05 3.05259e+04 -9.20226e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 -2.29085e+01 1.76440e-04 DD step 108564999 load imb.: force 22.0% Step Time Lambda 108565000 2171300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18426e+03 1.19576e+04 1.87907e+01 6.73532e+01 -8.95148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38962e+04 -1.50702e+04 -1.23253e+05 3.08803e+04 -9.23729e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 3.05058e+01 1.93745e-04 DD step 108569999 load imb.: force 21.4% Step Time Lambda 108570000 2171400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98500e+03 1.17132e+04 1.29272e+01 5.67711e+01 -8.91498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35448e+04 -1.49415e+04 -1.22868e+05 3.07358e+04 -9.21323e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 1.42753e+01 1.90042e-04 DD step 108574999 load imb.: force 22.7% Step Time Lambda 108575000 2171500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98021e+03 1.18134e+04 2.30784e+01 4.94488e+01 -8.91408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36755e+04 -1.49232e+04 -1.22873e+05 3.03779e+04 -9.24955e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 -1.89624e+01 1.89999e-04 DD step 108579999 load imb.: force 24.0% Step Time Lambda 108580000 2171600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09258e+03 1.17732e+04 1.55058e+01 4.26858e+01 -8.87701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38142e+04 -1.49611e+04 -1.22622e+05 3.04787e+04 -9.21429e+04 Temperature Pressure (bar) Constr. rmsd 2.98511e+02 1.60176e+01 2.08495e-04 DD step 108584999 load imb.: force 23.4% Step Time Lambda 108585000 2171700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99603e+03 1.17290e+04 1.39060e+01 6.58285e+01 -8.95385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32360e+04 -1.50172e+04 -1.22987e+05 3.02989e+04 -9.26882e+04 Temperature Pressure (bar) Constr. rmsd 2.96750e+02 -1.49055e+02 2.02115e-04 DD step 108589999 load imb.: force 22.1% Step Time Lambda 108590000 2171800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11209e+03 1.18586e+04 2.12342e+01 8.18965e+01 -8.90869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38460e+04 -1.50692e+04 -1.22928e+05 3.03836e+04 -9.25447e+04 Temperature Pressure (bar) Constr. rmsd 2.97580e+02 5.61256e+01 1.97571e-04 DD step 108594999 load imb.: force 21.1% Step Time Lambda 108595000 2171900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92365e+03 1.19533e+04 2.58690e+01 8.35387e+01 -8.97025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39473e+04 -1.49502e+04 -1.23614e+05 3.06075e+04 -9.30061e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 8.90689e+01 1.98286e-04 DD step 108599999 load imb.: force 24.5% Step Time Lambda 108600000 2172000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19654e+03 1.18005e+04 1.36787e+01 6.48827e+01 -8.94526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40530e+04 -1.50917e+04 -1.23522e+05 3.04202e+04 -9.31016e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 2.36356e+01 1.93954e-04 DD step 108604999 load imb.: force 20.6% Step Time Lambda 108605000 2172100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95309e+03 1.18166e+04 7.89382e+00 7.30839e+01 -8.92439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40198e+04 -1.50848e+04 -1.23498e+05 3.05458e+04 -9.29520e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 -1.01968e+02 1.94571e-04 DD step 108609999 load imb.: force 19.2% Step Time Lambda 108610000 2172200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17480e+03 1.18337e+04 8.31131e+00 5.95193e+01 -8.90796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.50421e+04 -1.23108e+05 3.08828e+04 -9.22254e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 8.88998e+01 2.01099e-04 DD step 108614999 load imb.: force 21.8% Step Time Lambda 108615000 2172300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02678e+03 1.18519e+04 1.35426e+01 5.41241e+01 -8.92849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42387e+04 -1.49820e+04 -1.23559e+05 3.08716e+04 -9.26876e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 -3.68730e+01 2.01170e-04 DD step 108619999 load imb.: force 24.2% Step Time Lambda 108620000 2172400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27584e+03 1.18469e+04 1.02913e+01 5.59886e+01 -9.01788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34515e+04 -1.50070e+04 -1.23448e+05 3.06705e+04 -9.27778e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 1.51377e+01 1.91113e-04 DD step 108624999 load imb.: force 24.5% Step Time Lambda 108625000 2172500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05420e+03 1.18282e+04 6.13619e+00 6.38853e+01 -8.93721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40900e+04 -1.49944e+04 -1.23504e+05 3.07315e+04 -9.27725e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 -4.38107e+01 2.07681e-04 DD step 108629999 load imb.: force 22.8% Step Time Lambda 108630000 2172600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98365e+03 1.21140e+04 1.35928e+01 5.16233e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42734e+04 -1.51353e+04 -1.23392e+05 3.07268e+04 -9.26655e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 1.95837e+01 2.07273e-04 DD step 108634999 load imb.: force 21.4% Step Time Lambda 108635000 2172700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85230e+03 1.18364e+04 2.19519e+01 5.68955e+01 -8.92890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38433e+04 -1.48894e+04 -1.23254e+05 3.07199e+04 -9.25343e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 3.48285e+01 1.89848e-04 DD step 108639999 load imb.: force 23.1% Step Time Lambda 108640000 2172800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99327e+03 1.20055e+04 2.95842e+01 5.05357e+01 -8.88590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38061e+04 -1.50919e+04 -1.22678e+05 3.07190e+04 -9.19593e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 1.35150e+01 1.98537e-04 DD step 108644999 load imb.: force 25.3% Step Time Lambda 108645000 2172900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08111e+03 1.17878e+04 5.26779e+00 8.20009e+01 -8.88282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41274e+04 -1.49356e+04 -1.22935e+05 3.10291e+04 -9.19060e+04 Temperature Pressure (bar) Constr. rmsd 3.03902e+02 4.92791e+01 1.92361e-04 DD step 108649999 load imb.: force 22.7% Step Time Lambda 108650000 2173000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09479e+03 1.18131e+04 1.95743e+01 7.74427e+01 -8.96409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.50972e+04 -1.23836e+05 3.04374e+04 -9.33990e+04 Temperature Pressure (bar) Constr. rmsd 2.98107e+02 -6.97469e+01 1.93712e-04 DD step 108654999 load imb.: force 23.6% Step Time Lambda 108655000 2173100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97637e+03 1.18717e+04 9.68929e+00 5.50689e+01 -8.98608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38352e+04 -1.49292e+04 -1.23712e+05 3.03301e+04 -9.33822e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 -6.23035e+01 1.91398e-04 DD step 108659999 load imb.: force 24.2% Step Time Lambda 108660000 2173200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90243e+03 1.17264e+04 1.38337e+01 6.52022e+01 -8.88444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41705e+04 -1.49416e+04 -1.23249e+05 3.07564e+04 -9.24923e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 -7.50875e+00 1.96808e-04 DD step 108664999 load imb.: force 22.4% Step Time Lambda 108665000 2173300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05810e+03 1.18250e+04 9.12002e+00 6.28465e+01 -8.94424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42155e+04 -1.50917e+04 -1.23795e+05 3.03884e+04 -9.34061e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 -6.57781e+01 1.92716e-04 DD step 108669999 load imb.: force 24.0% Step Time Lambda 108670000 2173400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07059e+03 1.18358e+04 2.93824e+01 5.94909e+01 -8.88833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50130e+04 -1.50835e+04 -1.23985e+05 3.05514e+04 -9.34332e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 8.11272e-01 2.01356e-04 DD step 108674999 load imb.: force 21.4% Step Time Lambda 108675000 2173500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19551e+03 1.18549e+04 1.94316e+01 4.68221e+01 -8.91162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37854e+04 -1.50443e+04 -1.22829e+05 3.07537e+04 -9.20755e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 2.84545e+01 1.98227e-04 DD step 108679999 load imb.: force 21.0% Step Time Lambda 108680000 2173600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24569e+03 1.18792e+04 7.53468e+00 6.00474e+01 -8.94597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38669e+04 -1.51459e+04 -1.23280e+05 3.00437e+04 -9.32364e+04 Temperature Pressure (bar) Constr. rmsd 2.94251e+02 8.20445e+01 2.01474e-04 DD step 108684999 load imb.: force 22.6% Step Time Lambda 108685000 2173700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06528e+03 1.20614e+04 1.27442e+01 6.52958e+01 -8.95265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40433e+04 -1.50209e+04 -1.23386e+05 3.07040e+04 -9.26820e+04 Temperature Pressure (bar) Constr. rmsd 3.00718e+02 -1.18607e+01 2.00622e-04 DD step 108689999 load imb.: force 21.5% Step Time Lambda 108690000 2173800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14416e+03 1.21399e+04 2.23812e+01 5.07755e+01 -8.90621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45843e+04 -1.51728e+04 -1.23462e+05 3.07482e+04 -9.27138e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 5.03295e+01 2.02512e-04 DD step 108694999 load imb.: force 23.1% Step Time Lambda 108695000 2173900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83571e+03 1.15864e+04 1.54445e+01 7.60934e+01 -8.90616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31466e+04 -1.48635e+04 -1.22558e+05 3.04712e+04 -9.20868e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -2.05845e+01 1.85549e-04 DD step 108699999 load imb.: force 25.9% Step Time Lambda 108700000 2174000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17114e+03 1.16625e+04 1.58992e+01 5.51545e+01 -8.94709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36101e+04 -1.49661e+04 -1.23142e+05 3.08211e+04 -9.23212e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 1.07360e+01 2.18388e-04 DD step 108704999 load imb.: force 25.9% Step Time Lambda 108705000 2174100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94453e+03 1.19904e+04 2.33997e+01 6.00605e+01 -8.96066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44283e+04 -1.51924e+04 -1.24209e+05 3.07964e+04 -9.34125e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 -1.43104e+00 1.90708e-04 DD step 108709999 load imb.: force 23.6% Step Time Lambda 108710000 2174200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07360e+03 1.17218e+04 1.26498e+01 7.29390e+01 -8.96309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42616e+04 -1.49936e+04 -1.24005e+05 3.05645e+04 -9.34406e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -5.05852e+01 1.87046e-04 DD step 108714999 load imb.: force 21.4% Step Time Lambda 108715000 2174300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06456e+03 1.19031e+04 1.16908e+01 6.50870e+01 -8.87675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42449e+04 -1.51045e+04 -1.23072e+05 3.12672e+04 -9.18052e+04 Temperature Pressure (bar) Constr. rmsd 3.06234e+02 5.79906e+01 2.00290e-04 DD step 108719999 load imb.: force 23.8% Step Time Lambda 108720000 2174400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04293e+03 1.17618e+04 1.23044e+01 6.84886e+01 -8.93537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37576e+04 -1.49124e+04 -1.23138e+05 3.10476e+04 -9.20906e+04 Temperature Pressure (bar) Constr. rmsd 3.04084e+02 -3.25167e+01 1.83305e-04 DD step 108724999 load imb.: force 21.0% Step Time Lambda 108725000 2174500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14837e+03 1.15486e+04 2.16385e+01 5.50771e+01 -8.96870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28905e+04 -1.47050e+04 -1.22509e+05 3.07126e+04 -9.17961e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 7.86937e+01 1.90265e-04 DD step 108729999 load imb.: force 19.5% Step Time Lambda 108730000 2174600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08217e+03 1.19322e+04 1.33431e+01 7.01366e+01 -9.00173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37943e+04 -1.49168e+04 -1.23630e+05 3.04091e+04 -9.32214e+04 Temperature Pressure (bar) Constr. rmsd 2.97830e+02 -5.97495e+01 1.91998e-04 DD step 108734999 load imb.: force 25.5% Step Time Lambda 108735000 2174700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04672e+03 1.18238e+04 1.86562e+01 4.24049e+01 -8.93916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43425e+04 -1.50322e+04 -1.23835e+05 3.02790e+04 -9.35558e+04 Temperature Pressure (bar) Constr. rmsd 2.96555e+02 -7.70175e+01 2.00292e-04 DD step 108739999 load imb.: force 24.4% Step Time Lambda 108740000 2174800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99562e+03 1.21550e+04 6.62182e+00 3.99138e+01 -8.96612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42549e+04 -1.50683e+04 -1.23787e+05 3.11769e+04 -9.26104e+04 Temperature Pressure (bar) Constr. rmsd 3.05350e+02 -5.10512e+01 1.92716e-04 DD step 108744999 load imb.: force 25.3% Step Time Lambda 108745000 2174900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98178e+03 1.19265e+04 1.51550e+01 5.34519e+01 -8.97261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37845e+04 -1.49735e+04 -1.23507e+05 3.06577e+04 -9.28495e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 -7.79716e+01 2.03200e-04 DD step 108749999 load imb.: force 24.6% Step Time Lambda 108750000 2175000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16151e+03 1.19886e+04 1.98953e+01 5.70959e+01 -8.90658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43143e+04 -1.50575e+04 -1.23210e+05 3.03950e+04 -9.28154e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 5.73717e+01 1.88496e-04 DD step 108754999 load imb.: force 21.4% Step Time Lambda 108755000 2175100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22535e+03 1.18342e+04 1.19253e+01 7.53501e+01 -8.93422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41214e+04 -1.50554e+04 -1.23372e+05 3.08463e+04 -9.25259e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 -5.47944e+01 1.92858e-04 DD step 108759999 load imb.: force 21.0% Step Time Lambda 108760000 2175200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02781e+03 1.20330e+04 1.02539e+01 9.89838e+01 -8.90958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38704e+04 -1.51023e+04 -1.22898e+05 3.05266e+04 -9.23718e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 -4.86678e+01 1.94216e-04 DD step 108764999 load imb.: force 23.7% Step Time Lambda 108765000 2175300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26034e+03 1.20007e+04 2.50039e+01 4.85179e+01 -8.95510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40755e+04 -1.51613e+04 -1.23453e+05 3.04724e+04 -9.29807e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 -3.34263e+01 1.91044e-04 DD step 108769999 load imb.: force 21.1% Step Time Lambda 108770000 2175400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20263e+03 1.18965e+04 1.75667e+01 6.50269e+01 -8.90898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47946e+04 -1.51627e+04 -1.23865e+05 3.04543e+04 -9.34110e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 -3.34684e+01 2.00292e-04 DD step 108774999 load imb.: force 21.2% Step Time Lambda 108775000 2175500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00669e+03 1.18497e+04 8.17131e+00 6.72316e+01 -8.90639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42807e+04 -1.51029e+04 -1.23516e+05 3.10137e+04 -9.25021e+04 Temperature Pressure (bar) Constr. rmsd 3.03752e+02 2.93645e+01 1.98189e-04 Writing checkpoint, step 108779080 at Sat Apr 4 12:54:02 2015 DD step 108779999 load imb.: force 29.0% Step Time Lambda 108780000 2175600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86859e+03 1.18534e+04 2.15982e+01 6.28491e+01 -8.89061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37876e+04 -1.48205e+04 -1.22708e+05 3.12074e+04 -9.15003e+04 Temperature Pressure (bar) Constr. rmsd 3.05649e+02 -1.95004e+01 2.06441e-04 DD step 108784999 load imb.: force 26.8% Step Time Lambda 108785000 2175700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06962e+03 1.19836e+04 2.47369e+01 7.98549e+01 -8.93188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35156e+04 -1.51421e+04 -1.22819e+05 3.00857e+04 -9.27330e+04 Temperature Pressure (bar) Constr. rmsd 2.94662e+02 -1.13428e+02 2.01841e-04 DD step 108789999 load imb.: force 24.0% Step Time Lambda 108790000 2175800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94315e+03 1.19677e+04 3.13682e+01 6.40936e+01 -8.98194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41502e+04 -1.49815e+04 -1.23945e+05 3.02508e+04 -9.36939e+04 Temperature Pressure (bar) Constr. rmsd 2.96280e+02 2.96790e+00 1.87265e-04 DD step 108794999 load imb.: force 23.0% Step Time Lambda 108795000 2175900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89454e+03 1.20644e+04 1.97582e+01 5.15938e+01 -8.88470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46798e+04 -1.51190e+04 -1.23616e+05 3.09983e+04 -9.26172e+04 Temperature Pressure (bar) Constr. rmsd 3.03601e+02 7.08357e+01 2.01833e-04 DD step 108799999 load imb.: force 23.3% Step Time Lambda 108800000 2176000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07482e+03 1.18525e+04 1.88000e+01 5.75994e+01 -8.90443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42371e+04 -1.49036e+04 -1.23181e+05 3.03292e+04 -9.28522e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 3.46651e+01 1.96439e-04 DD step 108804999 load imb.: force 21.1% Step Time Lambda 108805000 2176100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94008e+03 1.19021e+04 2.02565e+01 3.95457e+01 -8.87810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42900e+04 -1.50250e+04 -1.23194e+05 3.06183e+04 -9.25757e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 -2.25885e+01 1.94533e-04 DD step 108809999 load imb.: force 26.4% Step Time Lambda 108810000 2176200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07889e+03 1.19929e+04 2.21578e+01 5.05941e+01 -8.90928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37177e+04 -1.51105e+04 -1.22776e+05 3.05803e+04 -9.21962e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 -5.85859e+01 2.00734e-04 DD step 108814999 load imb.: force 27.2% Step Time Lambda 108815000 2176300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00705e+03 1.17660e+04 2.32627e+01 5.57998e+01 -8.92769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42793e+04 -1.50713e+04 -1.23775e+05 3.04517e+04 -9.33238e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -2.27793e+01 2.02886e-04 DD step 108819999 load imb.: force 23.6% Step Time Lambda 108820000 2176400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07278e+03 1.20395e+04 1.53556e+01 8.44872e+01 -8.91597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40192e+04 -1.50432e+04 -1.23010e+05 3.03412e+04 -9.26689e+04 Temperature Pressure (bar) Constr. rmsd 2.97165e+02 3.03971e+01 2.00231e-04 DD step 108824999 load imb.: force 21.9% Step Time Lambda 108825000 2176500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28445e+03 1.18835e+04 1.12413e+01 6.29074e+01 -8.96680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41006e+04 -1.51320e+04 -1.23658e+05 3.09474e+04 -9.27111e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 -1.09718e+01 2.06877e-04 DD step 108829999 load imb.: force 23.6% Step Time Lambda 108830000 2176600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09748e+03 1.18875e+04 2.04852e+01 4.63784e+01 -8.93647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39789e+04 -1.50104e+04 -1.23302e+05 3.08857e+04 -9.24165e+04 Temperature Pressure (bar) Constr. rmsd 3.02498e+02 2.83250e+01 2.09050e-04 DD step 108834999 load imb.: force 28.5% Step Time Lambda 108835000 2176700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05798e+03 1.22403e+04 3.79571e+01 6.23003e+01 -8.90108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47715e+04 -1.51574e+04 -1.23541e+05 3.07541e+04 -9.27869e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 2.21776e+01 1.95655e-04 DD step 108839999 load imb.: force 22.2% Step Time Lambda 108840000 2176800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78543e+03 1.17449e+04 1.66859e+01 4.73951e+01 -8.92179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30740e+04 -1.49291e+04 -1.22627e+05 3.09113e+04 -9.17154e+04 Temperature Pressure (bar) Constr. rmsd 3.02749e+02 -3.49326e+01 1.92857e-04 DD step 108844999 load imb.: force 26.6% Step Time Lambda 108845000 2176900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16037e+03 1.17864e+04 9.70949e+00 4.57692e+01 -8.90984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37523e+04 -1.50482e+04 -1.22897e+05 3.04731e+04 -9.24235e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 3.22615e+01 1.98300e-04 DD step 108849999 load imb.: force 26.9% Step Time Lambda 108850000 2177000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07164e+03 1.17406e+04 8.98834e+00 5.09617e+01 -8.93247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33829e+04 -1.50609e+04 -1.22896e+05 3.09168e+04 -9.19795e+04 Temperature Pressure (bar) Constr. rmsd 3.02802e+02 3.01002e+01 2.11135e-04 DD step 108854999 load imb.: force 23.1% Step Time Lambda 108855000 2177100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96258e+03 1.21597e+04 2.37441e+01 4.68566e+01 -8.93989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43285e+04 -1.51797e+04 -1.23714e+05 3.03941e+04 -9.33202e+04 Temperature Pressure (bar) Constr. rmsd 2.97683e+02 -1.01441e+01 1.93494e-04 DD step 108859999 load imb.: force 26.3% Step Time Lambda 108860000 2177200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05633e+03 1.16841e+04 1.03044e+01 6.79605e+01 -8.93213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36568e+04 -1.49603e+04 -1.23120e+05 3.06006e+04 -9.25191e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 7.76524e+01 2.01583e-04 DD step 108864999 load imb.: force 25.5% Step Time Lambda 108865000 2177300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11708e+03 1.19183e+04 1.31029e+01 7.95157e+01 -8.93489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42268e+04 -1.50474e+04 -1.23495e+05 3.11011e+04 -9.23940e+04 Temperature Pressure (bar) Constr. rmsd 3.04608e+02 8.71723e+01 2.11214e-04 DD step 108869999 load imb.: force 24.9% Step Time Lambda 108870000 2177400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00646e+03 1.19005e+04 8.86158e+00 4.41898e+01 -8.91886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40727e+04 -1.50599e+04 -1.23361e+05 3.08121e+04 -9.25490e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 -5.63052e+01 1.98407e-04 DD step 108874999 load imb.: force 21.6% Step Time Lambda 108875000 2177500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15800e+03 1.19116e+04 1.23251e+01 4.68451e+01 -8.96950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36955e+04 -1.50642e+04 -1.23326e+05 3.02463e+04 -9.30796e+04 Temperature Pressure (bar) Constr. rmsd 2.96236e+02 1.63219e+01 2.04903e-04 DD step 108879999 load imb.: force 24.2% Step Time Lambda 108880000 2177600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05169e+03 1.19827e+04 8.56787e+00 5.98391e+01 -8.92956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38080e+04 -1.50019e+04 -1.23003e+05 3.07108e+04 -9.22919e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 4.53722e+01 2.02566e-04 DD step 108884999 load imb.: force 21.4% Step Time Lambda 108885000 2177700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79213e+03 1.20481e+04 1.21329e+01 5.61837e+01 -8.92244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42576e+04 -1.50671e+04 -1.23640e+05 3.06636e+04 -9.29769e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 -1.26242e+00 2.11219e-04 DD step 108889999 load imb.: force 22.3% Step Time Lambda 108890000 2177800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00655e+03 1.19886e+04 8.04795e+00 4.15436e+01 -8.93661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41458e+04 -1.49680e+04 -1.23435e+05 3.04551e+04 -9.29801e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 7.08228e+01 1.84727e-04 DD step 108894999 load imb.: force 25.7% Step Time Lambda 108895000 2177900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02583e+03 1.18271e+04 1.71281e+01 5.68539e+01 -8.91275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41746e+04 -1.49433e+04 -1.23319e+05 3.08498e+04 -9.24687e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 -4.92965e+01 1.92630e-04 DD step 108899999 load imb.: force 21.3% Step Time Lambda 108900000 2178000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12069e+03 1.18152e+04 2.01066e+01 6.90476e+01 -8.96248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36278e+04 -1.50018e+04 -1.23229e+05 3.07520e+04 -9.24773e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 2.10348e+01 2.04422e-04 DD step 108904999 load imb.: force 21.6% Step Time Lambda 108905000 2178100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06228e+03 1.18259e+04 1.26734e+01 6.18241e+01 -8.92205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37043e+04 -1.50670e+04 -1.23029e+05 3.08720e+04 -9.21571e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 7.42281e+01 1.94578e-04 DD step 108909999 load imb.: force 23.7% Step Time Lambda 108910000 2178200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91758e+03 1.21062e+04 8.24883e+00 5.34035e+01 -8.93467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36562e+04 -1.51439e+04 -1.23061e+05 3.07322e+04 -9.23292e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 -1.10174e+02 1.89016e-04 DD step 108914999 load imb.: force 21.7% Step Time Lambda 108915000 2178300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07100e+03 1.16921e+04 2.14663e+01 6.34277e+01 -8.94056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33371e+04 -1.49514e+04 -1.22846e+05 3.07037e+04 -9.21425e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 -1.74571e+01 1.88933e-04 DD step 108919999 load imb.: force 22.6% Step Time Lambda 108920000 2178400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17710e+03 1.21132e+04 1.52012e+01 7.51067e+01 -8.95657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40068e+04 -1.50815e+04 -1.23274e+05 3.08887e+04 -9.23849e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 3.45564e+01 2.05190e-04 DD step 108924999 load imb.: force 21.9% Step Time Lambda 108925000 2178500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13166e+03 1.18596e+04 2.18155e+01 7.00097e+01 -9.04565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34069e+04 -1.49844e+04 -1.23765e+05 3.04969e+04 -9.32678e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 9.53651e+00 1.96312e-04 DD step 108929999 load imb.: force 23.4% Step Time Lambda 108930000 2178600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00422e+03 1.18645e+04 1.43317e+01 4.51928e+01 -8.93922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36301e+04 -1.48556e+04 -1.22950e+05 3.09759e+04 -9.19738e+04 Temperature Pressure (bar) Constr. rmsd 3.03381e+02 -9.90961e+01 2.06916e-04 DD step 108934999 load imb.: force 25.2% Step Time Lambda 108935000 2178700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95980e+03 1.20164e+04 1.79417e+01 6.14939e+01 -8.87126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44244e+04 -1.50808e+04 -1.23162e+05 3.06792e+04 -9.24830e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 -3.86337e+01 1.94463e-04 DD step 108939999 load imb.: force 23.8% Step Time Lambda 108940000 2178800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08533e+03 1.19086e+04 5.92803e+00 5.49552e+01 -8.95579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49470e+04 -1.50862e+04 -1.24536e+05 3.04311e+04 -9.41051e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 8.49649e+01 1.90276e-04 DD step 108944999 load imb.: force 27.5% Step Time Lambda 108945000 2178900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96806e+03 1.17965e+04 3.58482e+01 5.41983e+01 -8.92659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33511e+04 -1.48725e+04 -1.22635e+05 3.03935e+04 -9.22415e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 5.30577e+01 1.92680e-04 DD step 108949999 load imb.: force 21.6% Step Time Lambda 108950000 2179000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11351e+03 1.18317e+04 1.46074e+01 6.20710e+01 -8.93552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42238e+04 -1.50422e+04 -1.23599e+05 3.04530e+04 -9.31463e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 3.32127e+01 2.02337e-04 DD step 108954999 load imb.: force 21.7% Step Time Lambda 108955000 2179100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10869e+03 1.20830e+04 1.05880e+01 5.49616e+01 -8.90828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40986e+04 -1.51187e+04 -1.23043e+05 3.08549e+04 -9.21880e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 -2.86235e+01 1.94739e-04 DD step 108959999 load imb.: force 25.2% Step Time Lambda 108960000 2179200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11696e+03 1.20082e+04 1.22718e+01 5.89083e+01 -8.92074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41590e+04 -1.51499e+04 -1.23320e+05 3.06003e+04 -9.27197e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 -6.40776e+01 1.99480e-04 DD step 108964999 load imb.: force 23.6% Step Time Lambda 108965000 2179300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13005e+03 1.18645e+04 2.03762e+01 6.75012e+01 -8.94189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41580e+04 -1.50945e+04 -1.23589e+05 3.07720e+04 -9.28170e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 1.84185e+01 1.91353e-04 DD step 108969999 load imb.: force 22.3% Step Time Lambda 108970000 2179400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28446e+03 1.18927e+04 2.25825e+01 3.96411e+01 -8.94518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39174e+04 -1.51125e+04 -1.23242e+05 3.02510e+04 -9.29914e+04 Temperature Pressure (bar) Constr. rmsd 2.96282e+02 -7.54169e+01 1.99616e-04 DD step 108974999 load imb.: force 23.6% Step Time Lambda 108975000 2179500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02786e+03 1.17633e+04 2.00655e+01 5.82640e+01 -8.90668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39712e+04 -1.49458e+04 -1.23114e+05 3.15931e+04 -9.15213e+04 Temperature Pressure (bar) Constr. rmsd 3.09426e+02 2.27863e+01 2.08100e-04 DD step 108979999 load imb.: force 23.6% Step Time Lambda 108980000 2179600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.20468e+04 2.93935e+01 4.95789e+01 -8.96929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38539e+04 -1.51549e+04 -1.23534e+05 3.01959e+04 -9.33380e+04 Temperature Pressure (bar) Constr. rmsd 2.95742e+02 -1.68806e+01 1.89095e-04 DD step 108984999 load imb.: force 22.9% Step Time Lambda 108985000 2179700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17223e+03 1.17437e+04 1.14774e+01 7.61824e+01 -8.96527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41856e+04 -1.48971e+04 -1.23732e+05 3.02715e+04 -9.34604e+04 Temperature Pressure (bar) Constr. rmsd 2.96483e+02 -7.45856e+00 1.77858e-04 DD step 108989999 load imb.: force 25.1% Step Time Lambda 108990000 2179800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12846e+03 1.20845e+04 1.03481e+01 6.08964e+01 -8.97044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42784e+04 -1.49797e+04 -1.23678e+05 3.05036e+04 -9.31746e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 1.78812e+01 1.93375e-04 DD step 108994999 load imb.: force 25.1% Step Time Lambda 108995000 2179900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98495e+03 1.21263e+04 1.54192e+01 7.27830e+01 -8.94392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.51147e+04 -1.23800e+05 3.06715e+04 -9.31280e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 4.87815e+01 1.97099e-04 DD step 108999999 load imb.: force 21.5% Step Time Lambda 109000000 2180000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14635e+03 1.19545e+04 1.77624e+01 7.27909e+01 -8.96165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41608e+04 -1.50243e+04 -1.23610e+05 3.10013e+04 -9.26088e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 -1.64351e+00 1.92847e-04 DD step 109004999 load imb.: force 20.9% Step Time Lambda 109005000 2180100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14265e+03 1.18211e+04 9.69486e+00 3.74122e+01 -8.91807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39618e+04 -1.50258e+04 -1.23158e+05 3.08123e+04 -9.23452e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 9.84366e+01 2.09820e-04 DD step 109009999 load imb.: force 25.2% Step Time Lambda 109010000 2180200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99168e+03 1.16886e+04 1.08372e+01 5.10724e+01 -8.93114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39128e+04 -1.49915e+04 -1.23474e+05 3.07092e+04 -9.27644e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 1.37019e+00 1.88389e-04 DD step 109014999 load imb.: force 24.4% Step Time Lambda 109015000 2180300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93764e+03 1.18631e+04 1.72100e+01 5.73089e+01 -8.94451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40990e+04 -1.49895e+04 -1.23658e+05 3.13719e+04 -9.22865e+04 Temperature Pressure (bar) Constr. rmsd 3.07259e+02 5.05708e+01 2.09782e-04 DD step 109019999 load imb.: force 23.5% Step Time Lambda 109020000 2180400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10923e+03 1.20294e+04 2.07295e+01 5.72688e+01 -8.89730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43127e+04 -1.51298e+04 -1.23199e+05 3.04552e+04 -9.27437e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 8.33596e+01 1.94000e-04 DD step 109024999 load imb.: force 25.1% Step Time Lambda 109025000 2180500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19681e+03 1.19181e+04 1.28873e+01 5.44267e+01 -8.91388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39988e+04 -1.49101e+04 -1.22866e+05 3.05562e+04 -9.23093e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 7.42503e+01 2.00303e-04 DD step 109029999 load imb.: force 22.4% Step Time Lambda 109030000 2180600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97465e+03 1.17318e+04 1.76142e+01 6.21295e+01 -8.87497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34912e+04 -1.49473e+04 -1.22402e+05 3.06312e+04 -9.17708e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 -3.66951e+01 2.11870e-04 DD step 109034999 load imb.: force 26.8% Step Time Lambda 109035000 2180700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09922e+03 1.19901e+04 1.46886e+01 7.27831e+01 -8.85951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39410e+04 -1.51201e+04 -1.22479e+05 3.03724e+04 -9.21070e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 5.46415e+00 1.98268e-04 DD step 109039999 load imb.: force 22.2% Step Time Lambda 109040000 2180800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11023e+03 1.18646e+04 3.96259e+01 6.66406e+01 -8.96095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37210e+04 -1.50247e+04 -1.23274e+05 3.05313e+04 -9.27428e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -4.03804e+01 1.94218e-04 DD step 109044999 load imb.: force 24.3% Step Time Lambda 109045000 2180900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13559e+03 1.18721e+04 2.15730e+01 5.51643e+01 -8.91347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36338e+04 -1.51226e+04 -1.22807e+05 3.10347e+04 -9.17719e+04 Temperature Pressure (bar) Constr. rmsd 3.03957e+02 -3.20942e+01 2.03444e-04 DD step 109049999 load imb.: force 21.5% Step Time Lambda 109050000 2181000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14883e+03 1.17657e+04 9.69291e+00 6.04837e+01 -8.91566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35727e+04 -1.49906e+04 -1.22735e+05 3.07289e+04 -9.20062e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 6.57095e+01 1.99111e-04 DD step 109054999 load imb.: force 23.9% Step Time Lambda 109055000 2181100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04602e+03 1.20291e+04 1.96166e+01 7.42148e+01 -8.95857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38420e+04 -1.50259e+04 -1.23285e+05 3.04764e+04 -9.28081e+04 Temperature Pressure (bar) Constr. rmsd 2.98489e+02 -6.15218e+01 1.82843e-04 DD step 109059999 load imb.: force 24.2% Step Time Lambda 109060000 2181200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08516e+03 1.20026e+04 1.42820e+01 7.57828e+01 -8.88726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44201e+04 -1.51555e+04 -1.23270e+05 3.08314e+04 -9.24389e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 1.10962e+02 2.14023e-04 DD step 109064999 load imb.: force 23.2% Step Time Lambda 109065000 2181300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13021e+03 1.19226e+04 3.11623e+01 4.24925e+01 -8.93393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39231e+04 -1.49546e+04 -1.23091e+05 3.06015e+04 -9.24891e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 3.12227e+01 1.92117e-04 DD step 109069999 load imb.: force 21.9% Step Time Lambda 109070000 2181400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08299e+03 1.18715e+04 1.72645e+01 5.84743e+01 -8.99755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39480e+04 -1.51483e+04 -1.24042e+05 3.05266e+04 -9.35150e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 3.51556e+01 1.96970e-04 DD step 109074999 load imb.: force 21.2% Step Time Lambda 109075000 2181500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23553e+03 1.17426e+04 1.29859e+01 4.98296e+01 -8.92609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43455e+04 -1.50874e+04 -1.23653e+05 3.06200e+04 -9.30329e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 4.96110e+01 2.01789e-04 DD step 109079999 load imb.: force 20.1% Step Time Lambda 109080000 2181600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04693e+03 1.18060e+04 1.88241e+01 5.30733e+01 -8.92973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41787e+04 -1.50663e+04 -1.23617e+05 3.03454e+04 -9.32720e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 5.23872e+00 1.90134e-04 DD step 109084999 load imb.: force 24.0% Step Time Lambda 109085000 2181700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16466e+03 1.21371e+04 2.54751e+01 5.87208e+01 -8.93602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43110e+04 -1.51885e+04 -1.23474e+05 3.05962e+04 -9.28776e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 -1.08962e+01 1.94343e-04 DD step 109089999 load imb.: force 21.5% Step Time Lambda 109090000 2181800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13511e+03 1.16116e+04 1.67537e+01 7.90740e+01 -8.95929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36914e+04 -1.50024e+04 -1.23444e+05 3.07089e+04 -9.27352e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 -7.23360e+01 2.12055e-04 DD step 109094999 load imb.: force 20.8% Step Time Lambda 109095000 2181900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05800e+03 1.17355e+04 1.71443e+01 3.92120e+01 -8.93776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39693e+04 -1.49956e+04 -1.23493e+05 3.04248e+04 -9.30679e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 1.01929e+01 1.90492e-04 DD step 109099999 load imb.: force 24.9% Step Time Lambda 109100000 2182000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02996e+03 1.18213e+04 9.68355e+00 7.84894e+01 -8.90394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38336e+04 -1.49674e+04 -1.22901e+05 3.07916e+04 -9.21095e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 5.82922e+01 1.91769e-04 DD step 109104999 load imb.: force 20.2% Step Time Lambda 109105000 2182100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02982e+03 1.18800e+04 1.70973e+01 7.00576e+01 -8.94461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35898e+04 -1.49081e+04 -1.22947e+05 3.08227e+04 -9.21243e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 5.16912e+01 2.12420e-04 DD step 109109999 load imb.: force 21.2% Step Time Lambda 109110000 2182200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16866e+03 1.18245e+04 1.85983e+01 5.47872e+01 -8.92555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37566e+04 -1.50468e+04 -1.22992e+05 3.03974e+04 -9.25951e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 -3.92791e+01 1.89363e-04 DD step 109114999 load imb.: force 22.9% Step Time Lambda 109115000 2182300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09219e+03 1.19419e+04 9.98276e+00 8.15776e+01 -8.91201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35356e+04 -1.49379e+04 -1.22468e+05 3.05299e+04 -9.19381e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 -1.02218e+02 1.96291e-04 DD step 109119999 load imb.: force 23.0% Step Time Lambda 109120000 2182400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99973e+03 1.18191e+04 1.58071e+01 4.48863e+01 -8.92865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34034e+04 -1.49004e+04 -1.22711e+05 3.06149e+04 -9.20959e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -2.86722e+01 1.98088e-04 DD step 109124999 load imb.: force 25.9% Step Time Lambda 109125000 2182500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06972e+03 1.18899e+04 1.89914e+01 4.22146e+01 -8.89261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38509e+04 -1.49680e+04 -1.22724e+05 3.12327e+04 -9.14915e+04 Temperature Pressure (bar) Constr. rmsd 3.05896e+02 1.76574e+01 2.05808e-04 DD step 109129999 load imb.: force 25.0% Step Time Lambda 109130000 2182600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18908e+03 1.19987e+04 1.84145e+01 6.44583e+01 -8.90741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41623e+04 -1.52122e+04 -1.23178e+05 3.07954e+04 -9.23826e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 3.09502e+00 2.02347e-04 DD step 109134999 load imb.: force 26.0% Step Time Lambda 109135000 2182700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98289e+03 1.18900e+04 9.67290e+00 5.71534e+01 -8.94156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36253e+04 -1.49649e+04 -1.23066e+05 3.11449e+04 -9.19212e+04 Temperature Pressure (bar) Constr. rmsd 3.05036e+02 -1.01887e+02 2.01916e-04 DD step 109139999 load imb.: force 23.7% Step Time Lambda 109140000 2182800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94552e+03 1.18167e+04 1.69029e+01 7.62210e+01 -8.86426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40112e+04 -1.51016e+04 -1.22900e+05 3.09784e+04 -9.19216e+04 Temperature Pressure (bar) Constr. rmsd 3.03406e+02 4.72283e+01 1.96454e-04 DD step 109144999 load imb.: force 24.2% Step Time Lambda 109145000 2182900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16892e+03 1.18252e+04 1.67432e+01 6.39904e+01 -8.95529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41818e+04 -1.50735e+04 -1.23733e+05 3.05561e+04 -9.31772e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 -1.17554e+01 1.95381e-04 DD step 109149999 load imb.: force 22.0% Step Time Lambda 109150000 2183000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96444e+03 1.19397e+04 2.23455e+01 5.78250e+01 -8.98745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41854e+04 -1.50158e+04 -1.24091e+05 3.07866e+04 -9.33049e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 6.73877e+01 1.90990e-04 DD step 109154999 load imb.: force 21.9% Step Time Lambda 109155000 2183100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25502e+03 1.18684e+04 2.78074e+01 6.00162e+01 -8.97613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43773e+04 -1.50544e+04 -1.23982e+05 3.12491e+04 -9.27326e+04 Temperature Pressure (bar) Constr. rmsd 3.06057e+02 5.49974e+01 2.02827e-04 DD step 109159999 load imb.: force 21.5% Step Time Lambda 109160000 2183200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87546e+03 1.18781e+04 3.16806e+01 7.07515e+01 -8.97684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38644e+04 -1.50402e+04 -1.23817e+05 3.01498e+04 -9.36673e+04 Temperature Pressure (bar) Constr. rmsd 2.95290e+02 6.91252e+01 1.94472e-04 DD step 109164999 load imb.: force 23.4% Step Time Lambda 109165000 2183300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04773e+03 1.17886e+04 1.22328e+01 5.48385e+01 -8.95788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37076e+04 -1.49942e+04 -1.23377e+05 3.04168e+04 -9.29605e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 -5.02745e+01 1.98005e-04 DD step 109169999 load imb.: force 23.4% Step Time Lambda 109170000 2183400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14218e+03 1.16743e+04 1.41769e+01 4.51921e+01 -8.96056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36106e+04 -1.50056e+04 -1.23346e+05 3.04194e+04 -9.29265e+04 Temperature Pressure (bar) Constr. rmsd 2.97930e+02 -3.43403e+01 2.04655e-04 DD step 109174999 load imb.: force 27.0% Step Time Lambda 109175000 2183500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07468e+03 1.17626e+04 1.26814e+01 5.75927e+01 -8.88530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36610e+04 -1.49294e+04 -1.22536e+05 3.04340e+04 -9.21018e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 1.82917e+01 1.81049e-04 DD step 109179999 load imb.: force 25.1% Step Time Lambda 109180000 2183600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91742e+03 1.22798e+04 2.79467e+01 8.93426e+01 -8.89887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41359e+04 -1.51023e+04 -1.22912e+05 3.05075e+04 -9.24048e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 -6.40371e+01 1.99259e-04 DD step 109184999 load imb.: force 26.7% Step Time Lambda 109185000 2183700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06549e+03 1.17457e+04 3.06601e+01 6.87444e+01 -8.95769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39991e+04 -1.48551e+04 -1.23520e+05 3.12399e+04 -9.22805e+04 Temperature Pressure (bar) Constr. rmsd 3.05967e+02 6.02186e+01 2.03851e-04 DD step 109189999 load imb.: force 27.5% Step Time Lambda 109190000 2183800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90579e+03 1.19396e+04 1.69507e+01 7.03028e+01 -8.93209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37748e+04 -1.49321e+04 -1.23095e+05 3.05517e+04 -9.25434e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 -6.44086e+01 1.97709e-04 DD step 109194999 load imb.: force 26.1% Step Time Lambda 109195000 2183900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13166e+03 1.21871e+04 9.43328e+00 4.74434e+01 -8.93623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50043e+04 -1.52344e+04 -1.24225e+05 3.09428e+04 -9.32826e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 4.43354e+01 1.98653e-04 DD step 109199999 load imb.: force 24.5% Step Time Lambda 109200000 2184000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03154e+03 1.19306e+04 2.28991e+01 6.82135e+01 -8.95332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37639e+04 -1.50289e+04 -1.23273e+05 3.06204e+04 -9.26523e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 9.56932e+01 1.96224e-04 DD step 109204999 load imb.: force 23.2% Step Time Lambda 109205000 2184100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98368e+03 1.17743e+04 6.07623e+00 8.48571e+01 -8.97299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.50835e+04 -1.24015e+05 3.10751e+04 -9.29398e+04 Temperature Pressure (bar) Constr. rmsd 3.04353e+02 -5.20173e+01 1.97015e-04 DD step 109209999 load imb.: force 24.3% Step Time Lambda 109210000 2184200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00853e+03 1.18203e+04 1.62628e+01 5.81263e+01 -8.93489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.49797e+04 -1.23374e+05 3.05305e+04 -9.28439e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 -6.38111e+01 1.89455e-04 DD step 109214999 load imb.: force 23.2% Step Time Lambda 109215000 2184300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06213e+03 1.19566e+04 3.57250e+01 5.37250e+01 -8.97675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40356e+04 -1.52098e+04 -1.23905e+05 3.06168e+04 -9.32880e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 -2.72062e+01 1.91928e-04 DD step 109219999 load imb.: force 24.6% Step Time Lambda 109220000 2184400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08620e+03 1.19985e+04 2.77684e+01 4.11658e+01 -8.97521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39999e+04 -1.51951e+04 -1.23794e+05 3.07170e+04 -9.30766e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 -1.21236e+01 1.93585e-04 DD step 109224999 load imb.: force 20.9% Step Time Lambda 109225000 2184500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07551e+03 1.20663e+04 8.88107e+00 5.87940e+01 -8.88235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41514e+04 -1.50748e+04 -1.22840e+05 3.05505e+04 -9.22898e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 5.84341e+01 1.96154e-04 DD step 109229999 load imb.: force 22.2% Step Time Lambda 109230000 2184600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10064e+03 1.17181e+04 2.11512e+01 4.98394e+01 -8.90162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42688e+04 -1.50078e+04 -1.23403e+05 3.05106e+04 -9.28924e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 -2.30370e+01 1.95011e-04 DD step 109234999 load imb.: force 23.7% Step Time Lambda 109235000 2184700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14855e+03 1.19217e+04 1.42599e+01 5.47318e+01 -8.94778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45838e+04 -1.52119e+04 -1.24134e+05 3.11578e+04 -9.29765e+04 Temperature Pressure (bar) Constr. rmsd 3.05163e+02 -3.11143e+01 2.06677e-04 DD step 109239999 load imb.: force 25.1% Step Time Lambda 109240000 2184800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18922e+03 1.17419e+04 2.63239e+01 3.99675e+01 -8.92050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36242e+04 -1.50161e+04 -1.22848e+05 3.06776e+04 -9.21701e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -1.73968e+01 1.90409e-04 Writing checkpoint, step 109242035 at Sat Apr 4 13:09:02 2015 DD step 109244999 load imb.: force 25.1% Step Time Lambda 109245000 2184900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16590e+03 1.18926e+04 1.42006e+01 5.67210e+01 -8.92389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39949e+04 -1.50196e+04 -1.23124e+05 3.08564e+04 -9.22675e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 -1.58148e+01 1.95759e-04 DD step 109249999 load imb.: force 23.1% Step Time Lambda 109250000 2185000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89250e+03 1.18891e+04 1.63473e+01 5.48063e+01 -8.91988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39295e+04 -1.48529e+04 -1.23129e+05 3.05038e+04 -9.26247e+04 Temperature Pressure (bar) Constr. rmsd 2.98758e+02 -3.88341e+01 1.92277e-04 DD step 109254999 load imb.: force 25.7% Step Time Lambda 109255000 2185100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10817e+03 1.19099e+04 2.78855e+01 7.82911e+01 -8.93671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38803e+04 -1.50717e+04 -1.23195e+05 2.99751e+04 -9.32197e+04 Temperature Pressure (bar) Constr. rmsd 2.93580e+02 -4.67171e+01 1.84030e-04 DD step 109259999 load imb.: force 21.7% Step Time Lambda 109260000 2185200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05802e+03 1.19773e+04 1.90023e+01 5.18043e+01 -8.94949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41506e+04 -1.51568e+04 -1.23696e+05 3.08959e+04 -9.28003e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 -4.23948e+01 2.01977e-04 DD step 109264999 load imb.: force 24.2% Step Time Lambda 109265000 2185300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99722e+03 1.17959e+04 2.15110e+01 5.04241e+01 -8.94643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38093e+04 -1.49758e+04 -1.23384e+05 3.03753e+04 -9.30091e+04 Temperature Pressure (bar) Constr. rmsd 2.97499e+02 -5.95271e+01 1.88264e-04 DD step 109269999 load imb.: force 21.7% Step Time Lambda 109270000 2185400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22753e+03 1.21084e+04 1.37720e+01 5.07270e+01 -8.93366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40695e+04 -1.51886e+04 -1.23194e+05 3.11170e+04 -9.20772e+04 Temperature Pressure (bar) Constr. rmsd 3.04764e+02 1.54277e+01 1.91208e-04 DD step 109274999 load imb.: force 26.3% Step Time Lambda 109275000 2185500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08831e+03 1.18833e+04 2.40761e+01 4.13287e+01 -8.98215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41063e+04 -1.50370e+04 -1.23928e+05 3.05200e+04 -9.34078e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 9.90811e+01 2.02654e-04 DD step 109279999 load imb.: force 25.5% Step Time Lambda 109280000 2185600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96011e+03 1.17707e+04 1.32716e+01 5.11454e+01 -8.95122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37701e+04 -1.50663e+04 -1.23553e+05 3.11082e+04 -9.24452e+04 Temperature Pressure (bar) Constr. rmsd 3.04677e+02 -1.35230e+01 1.97762e-04 DD step 109284999 load imb.: force 23.0% Step Time Lambda 109285000 2185700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98851e+03 1.20020e+04 1.85083e+01 6.04017e+01 -8.93070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45815e+04 -1.50987e+04 -1.23918e+05 3.01973e+04 -9.37206e+04 Temperature Pressure (bar) Constr. rmsd 2.95756e+02 -4.39414e+01 1.89322e-04 DD step 109289999 load imb.: force 24.0% Step Time Lambda 109290000 2185800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16216e+03 1.19588e+04 2.08502e+01 6.82549e+01 -8.95785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42712e+04 -1.51902e+04 -1.23830e+05 3.04315e+04 -9.33983e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 -3.19564e+01 1.90701e-04 DD step 109294999 load imb.: force 23.2% Step Time Lambda 109295000 2185900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98054e+03 1.18835e+04 1.39689e+01 5.20622e+01 -8.94048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41724e+04 -1.49867e+04 -1.23634e+05 3.06778e+04 -9.29560e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 6.21185e+01 2.02703e-04 DD step 109299999 load imb.: force 21.6% Step Time Lambda 109300000 2186000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21267e+03 1.18374e+04 1.46277e+01 6.24735e+01 -8.92894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39509e+04 -1.50749e+04 -1.23188e+05 3.06565e+04 -9.25315e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 6.90568e+01 1.95565e-04 DD step 109304999 load imb.: force 25.2% Step Time Lambda 109305000 2186100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99911e+03 1.17531e+04 2.04859e+01 6.06069e+01 -8.93617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39036e+04 -1.48023e+04 -1.23234e+05 3.06535e+04 -9.25809e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -3.57430e+01 1.98937e-04 DD step 109309999 load imb.: force 22.4% Step Time Lambda 109310000 2186200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06125e+03 1.18925e+04 2.11064e+01 5.57463e+01 -8.96528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40124e+04 -1.50337e+04 -1.23668e+05 3.07532e+04 -9.29151e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 2.30493e+01 2.12696e-04 DD step 109314999 load imb.: force 25.1% Step Time Lambda 109315000 2186300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92702e+03 1.18035e+04 1.95576e+01 3.41214e+01 -8.95054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36256e+04 -1.48943e+04 -1.23241e+05 3.07253e+04 -9.25158e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -7.03220e+01 1.93318e-04 DD step 109319999 load imb.: force 22.0% Step Time Lambda 109320000 2186400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88266e+03 1.17893e+04 2.46367e+01 4.98872e+01 -8.96803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37445e+04 -1.49105e+04 -1.23589e+05 3.06403e+04 -9.29485e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 -3.73445e+01 2.06240e-04 DD step 109324999 load imb.: force 26.3% Step Time Lambda 109325000 2186500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01801e+03 1.20707e+04 2.20798e+01 7.45188e+01 -8.95057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39040e+04 -1.51578e+04 -1.23382e+05 3.06639e+04 -9.27183e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -4.71471e+01 1.95404e-04 DD step 109329999 load imb.: force 24.5% Step Time Lambda 109330000 2186600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93894e+03 1.18240e+04 2.10170e+01 6.83599e+01 -8.90377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40330e+04 -1.50047e+04 -1.23223e+05 3.05542e+04 -9.26689e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 8.81414e+01 1.97878e-04 DD step 109334999 load imb.: force 23.3% Step Time Lambda 109335000 2186700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01926e+03 1.19586e+04 9.07905e+00 5.62461e+01 -8.95196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39079e+04 -1.48889e+04 -1.23273e+05 3.04994e+04 -9.27738e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 4.05133e+01 2.00517e-04 DD step 109339999 load imb.: force 22.4% Step Time Lambda 109340000 2186800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87543e+03 1.18608e+04 2.60712e+01 6.91289e+01 -8.91858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36938e+04 -1.48138e+04 -1.22862e+05 3.04482e+04 -9.24138e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 6.27617e+01 1.87090e-04 DD step 109344999 load imb.: force 24.3% Step Time Lambda 109345000 2186900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95038e+03 1.20600e+04 1.48927e+01 8.25881e+01 -8.93125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37109e+04 -1.49874e+04 -1.22903e+05 3.11772e+04 -9.17257e+04 Temperature Pressure (bar) Constr. rmsd 3.05353e+02 -3.23522e+01 2.03472e-04 DD step 109349999 load imb.: force 25.6% Step Time Lambda 109350000 2187000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98705e+03 1.19171e+04 1.16909e+01 3.95705e+01 -8.92997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.49406e+04 -1.23297e+05 3.09193e+04 -9.23781e+04 Temperature Pressure (bar) Constr. rmsd 3.02827e+02 5.92784e+01 1.87369e-04 DD step 109354999 load imb.: force 25.7% Step Time Lambda 109355000 2187100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06901e+03 1.17805e+04 7.76853e+00 6.11813e+01 -8.95974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37230e+04 -1.48932e+04 -1.23295e+05 3.06722e+04 -9.26229e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 -3.40995e+01 1.93136e-04 DD step 109359999 load imb.: force 26.0% Step Time Lambda 109360000 2187200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10086e+03 1.20115e+04 1.25506e+01 7.41845e+01 -8.93461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41644e+04 -1.51207e+04 -1.23432e+05 3.08605e+04 -9.25715e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 -2.16633e+01 1.98018e-04 DD step 109364999 load imb.: force 20.4% Step Time Lambda 109365000 2187300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10120e+03 1.19207e+04 2.98138e+01 6.16556e+01 -8.87511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45170e+04 -1.51028e+04 -1.23258e+05 3.05678e+04 -9.26898e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 2.12953e+01 1.94335e-04 DD step 109369999 load imb.: force 22.5% Step Time Lambda 109370000 2187400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74737e+03 1.18543e+04 1.13830e+01 6.29581e+01 -8.87817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44936e+04 -1.50165e+04 -1.23616e+05 3.05536e+04 -9.30622e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 1.92397e+00 1.88825e-04 DD step 109374999 load imb.: force 21.5% Step Time Lambda 109375000 2187500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08328e+03 1.19413e+04 2.28780e+01 7.06617e+01 -8.96921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40093e+04 -1.50677e+04 -1.23651e+05 3.04304e+04 -9.32206e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 -2.11923e+01 2.00432e-04 DD step 109379999 load imb.: force 24.8% Step Time Lambda 109380000 2187600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19621e+03 1.19832e+04 1.47571e+01 6.83264e+01 -8.95919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41209e+04 -1.51671e+04 -1.23617e+05 3.03863e+04 -9.32310e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 -6.50571e+01 1.99285e-04 DD step 109384999 load imb.: force 24.8% Step Time Lambda 109385000 2187700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10431e+03 1.18885e+04 1.97991e+01 8.59365e+01 -8.91321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36852e+04 -1.50292e+04 -1.22748e+05 3.09427e+04 -9.18053e+04 Temperature Pressure (bar) Constr. rmsd 3.03056e+02 1.98391e+01 1.93878e-04 DD step 109389999 load imb.: force 20.5% Step Time Lambda 109390000 2187800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83344e+03 1.19532e+04 2.21205e+01 7.35475e+01 -8.94348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43494e+04 -1.49312e+04 -1.23833e+05 3.03575e+04 -9.34755e+04 Temperature Pressure (bar) Constr. rmsd 2.97325e+02 -7.77821e+01 1.93447e-04 DD step 109394999 load imb.: force 19.3% Step Time Lambda 109395000 2187900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12497e+03 1.19732e+04 2.65915e+01 5.66929e+01 -8.93423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49636e+04 -1.50835e+04 -1.24208e+05 3.12735e+04 -9.29344e+04 Temperature Pressure (bar) Constr. rmsd 3.06296e+02 -4.03911e+01 2.05735e-04 DD step 109399999 load imb.: force 21.5% Step Time Lambda 109400000 2188000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98980e+03 1.15675e+04 3.39795e+01 5.27633e+01 -8.96019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41016e+04 -1.49011e+04 -1.23960e+05 3.04892e+04 -9.34712e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 6.06263e+01 1.94436e-04 DD step 109404999 load imb.: force 22.7% Step Time Lambda 109405000 2188100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91878e+03 1.19553e+04 3.58411e+01 5.77235e+01 -8.92882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42961e+04 -1.50216e+04 -1.23638e+05 3.03559e+04 -9.32824e+04 Temperature Pressure (bar) Constr. rmsd 2.97309e+02 3.29016e+01 2.01941e-04 DD step 109409999 load imb.: force 21.9% Step Time Lambda 109410000 2188200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11476e+03 1.19797e+04 3.03418e+01 6.07895e+01 -8.94118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44245e+04 -1.51275e+04 -1.23778e+05 3.05721e+04 -9.32060e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -1.86311e+01 1.93160e-04 DD step 109414999 load imb.: force 22.2% Step Time Lambda 109415000 2188300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01885e+03 1.19271e+04 2.68599e+01 7.72747e+01 -8.91433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37285e+04 -1.49340e+04 -1.22756e+05 3.08613e+04 -9.18945e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 -2.45600e+01 1.91543e-04 DD step 109419999 load imb.: force 24.1% Step Time Lambda 109420000 2188400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05498e+03 1.18859e+04 2.10972e+01 3.67590e+01 -8.93469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38935e+04 -1.50685e+04 -1.23310e+05 3.04747e+04 -9.28355e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -2.71322e+01 2.01022e-04 DD step 109424999 load imb.: force 23.9% Step Time Lambda 109425000 2188500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99585e+03 1.18634e+04 1.17071e+01 6.91909e+01 -8.94910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36260e+04 -1.50070e+04 -1.23184e+05 3.07995e+04 -9.23843e+04 Temperature Pressure (bar) Constr. rmsd 3.01654e+02 -1.46667e+02 1.93086e-04 DD step 109429999 load imb.: force 25.2% Step Time Lambda 109430000 2188600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01004e+03 1.20061e+04 2.70211e+01 6.53342e+01 -8.92044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41229e+04 -1.51153e+04 -1.23334e+05 3.07027e+04 -9.26315e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 4.97672e+01 1.94977e-04 DD step 109434999 load imb.: force 27.9% Step Time Lambda 109435000 2188700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05212e+03 1.17871e+04 1.67756e+01 3.73421e+01 -8.93639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38532e+04 -1.49784e+04 -1.23302e+05 3.08122e+04 -9.24900e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 3.10422e+01 2.09468e-04 DD step 109439999 load imb.: force 21.9% Step Time Lambda 109440000 2188800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98837e+03 1.18620e+04 1.36848e+01 6.39953e+01 -8.87217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39021e+04 -1.50000e+04 -1.22696e+05 3.04510e+04 -9.22447e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 1.00266e+02 2.02290e-04 DD step 109444999 load imb.: force 21.0% Step Time Lambda 109445000 2188900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16450e+03 1.17218e+04 1.25480e+01 7.85824e+01 -8.95665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40083e+04 -1.49964e+04 -1.23594e+05 3.03465e+04 -9.32472e+04 Temperature Pressure (bar) Constr. rmsd 2.97217e+02 1.05092e+02 1.83595e-04 DD step 109449999 load imb.: force 26.1% Step Time Lambda 109450000 2189000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01518e+03 1.16794e+04 8.45736e+00 6.63393e+01 -8.94636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34607e+04 -1.49323e+04 -1.23087e+05 3.09037e+04 -9.21835e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 9.73330e+01 2.00444e-04 DD step 109454999 load imb.: force 22.3% Step Time Lambda 109455000 2189100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81815e+03 1.18689e+04 8.11291e+00 5.63839e+01 -8.82117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.49265e+04 -1.22834e+05 3.02609e+04 -9.25730e+04 Temperature Pressure (bar) Constr. rmsd 2.96379e+02 4.04666e-01 1.90536e-04 DD step 109459999 load imb.: force 24.4% Step Time Lambda 109460000 2189200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13754e+03 1.21260e+04 1.11563e+01 8.75214e+01 -8.88780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41479e+04 -1.50307e+04 -1.22694e+05 3.02596e+04 -9.24348e+04 Temperature Pressure (bar) Constr. rmsd 2.96366e+02 4.97267e+01 1.91847e-04 DD step 109464999 load imb.: force 25.1% Step Time Lambda 109465000 2189300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80445e+03 1.19411e+04 1.50674e+01 6.80845e+01 -8.95643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37841e+04 -1.50227e+04 -1.23542e+05 3.00632e+04 -9.34792e+04 Temperature Pressure (bar) Constr. rmsd 2.94442e+02 -2.76978e+01 1.93778e-04 DD step 109469999 load imb.: force 21.6% Step Time Lambda 109470000 2189400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36842e+03 1.20406e+04 2.41420e+01 6.54828e+01 -8.96685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49523e+04 -1.51659e+04 -1.24288e+05 3.04995e+04 -9.37885e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 1.05370e+02 1.96436e-04 DD step 109474999 load imb.: force 23.7% Step Time Lambda 109475000 2189500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09048e+03 1.20310e+04 3.24780e+01 4.69762e+01 -8.92314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48499e+04 -1.50214e+04 -1.23902e+05 3.06520e+04 -9.32498e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 3.29239e+01 1.88287e-04 DD step 109479999 load imb.: force 24.1% Step Time Lambda 109480000 2189600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89841e+03 1.18426e+04 2.88129e+01 6.61629e+01 -8.88602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48038e+04 -1.48991e+04 -1.23727e+05 3.07725e+04 -9.29546e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 4.14976e+01 1.86874e-04 DD step 109484999 load imb.: force 23.5% Step Time Lambda 109485000 2189700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17632e+03 1.19955e+04 2.11224e+01 6.04419e+01 -8.93652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43398e+04 -1.51660e+04 -1.23618e+05 3.04898e+04 -9.31277e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 -2.03593e+01 2.01649e-04 DD step 109489999 load imb.: force 23.2% Step Time Lambda 109490000 2189800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98330e+03 1.18359e+04 8.14191e+00 5.46208e+01 -8.95984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45078e+04 -1.49434e+04 -1.24168e+05 3.02490e+04 -9.39187e+04 Temperature Pressure (bar) Constr. rmsd 2.96262e+02 8.86869e+01 2.03845e-04 DD step 109494999 load imb.: force 23.8% Step Time Lambda 109495000 2189900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90540e+03 1.18450e+04 5.11490e+00 4.79189e+01 -8.94655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42144e+04 -1.49476e+04 -1.23824e+05 3.06565e+04 -9.31675e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 -2.87495e+01 2.01516e-04 DD step 109499999 load imb.: force 25.0% Step Time Lambda 109500000 2190000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06226e+03 1.21201e+04 2.12742e+01 4.96753e+01 -8.97114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45458e+04 -1.51245e+04 -1.24128e+05 3.00881e+04 -9.40404e+04 Temperature Pressure (bar) Constr. rmsd 2.94686e+02 2.92544e+01 2.01336e-04 DD step 109504999 load imb.: force 22.6% Step Time Lambda 109505000 2190100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18842e+03 1.18793e+04 1.41548e+01 6.29657e+01 -9.00228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35365e+04 -1.51453e+04 -1.23560e+05 3.09451e+04 -9.26147e+04 Temperature Pressure (bar) Constr. rmsd 3.03080e+02 4.94254e+01 2.00266e-04 DD step 109509999 load imb.: force 21.5% Step Time Lambda 109510000 2190200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07416e+03 1.18528e+04 2.09078e+01 6.04866e+01 -8.92927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42925e+04 -1.51937e+04 -1.23771e+05 3.08125e+04 -9.29580e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -3.85732e+01 2.01110e-04 DD step 109514999 load imb.: force 26.0% Step Time Lambda 109515000 2190300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03061e+03 1.14075e+04 1.25372e+01 6.89403e+01 -8.92137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30726e+04 -1.48091e+04 -1.22576e+05 3.06332e+04 -9.19426e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 1.05762e+02 1.86106e-04 DD step 109519999 load imb.: force 22.0% Step Time Lambda 109520000 2190400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17293e+03 1.20450e+04 2.19364e+01 5.39585e+01 -8.93056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43217e+04 -1.52476e+04 -1.23581e+05 3.03355e+04 -9.32457e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 2.47581e+01 2.01942e-04 DD step 109524999 load imb.: force 25.3% Step Time Lambda 109525000 2190500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21398e+03 1.20138e+04 1.64519e+01 6.61213e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41804e+04 -1.52719e+04 -1.23382e+05 3.10641e+04 -9.23174e+04 Temperature Pressure (bar) Constr. rmsd 3.04245e+02 -7.06835e+01 2.02245e-04 DD step 109529999 load imb.: force 21.5% Step Time Lambda 109530000 2190600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21796e+03 1.20114e+04 1.09583e+01 4.71349e+01 -8.92085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42582e+04 -1.50338e+04 -1.23213e+05 3.09196e+04 -9.22935e+04 Temperature Pressure (bar) Constr. rmsd 3.02830e+02 -7.00711e+01 2.09075e-04 DD step 109534999 load imb.: force 23.3% Step Time Lambda 109535000 2190700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01820e+03 1.20298e+04 9.42163e+00 4.39768e+01 -8.94946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37941e+04 -1.49760e+04 -1.23163e+05 3.01930e+04 -9.29702e+04 Temperature Pressure (bar) Constr. rmsd 2.95714e+02 -2.22194e+01 1.98637e-04 DD step 109539999 load imb.: force 26.9% Step Time Lambda 109540000 2190800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90034e+03 1.18911e+04 1.13807e+01 7.06363e+01 -8.93960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38544e+04 -1.49789e+04 -1.23356e+05 3.07440e+04 -9.26118e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 2.77935e+01 1.89458e-04 DD step 109544999 load imb.: force 21.0% Step Time Lambda 109545000 2190900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08783e+03 1.18236e+04 1.22084e+01 3.62460e+01 -8.85986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41699e+04 -1.51209e+04 -1.22930e+05 3.08857e+04 -9.20438e+04 Temperature Pressure (bar) Constr. rmsd 3.02498e+02 -5.45488e+01 2.14861e-04 DD step 109549999 load imb.: force 23.5% Step Time Lambda 109550000 2191000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10674e+03 1.22181e+04 1.61859e+01 4.94145e+01 -8.93268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43904e+04 -1.51713e+04 -1.23498e+05 3.13835e+04 -9.21144e+04 Temperature Pressure (bar) Constr. rmsd 3.07374e+02 -7.48918e+01 1.98575e-04 DD step 109554999 load imb.: force 22.8% Step Time Lambda 109555000 2191100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14403e+03 1.17341e+04 1.64706e+01 5.30134e+01 -8.94643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40028e+04 -1.50107e+04 -1.23530e+05 3.10173e+04 -9.25128e+04 Temperature Pressure (bar) Constr. rmsd 3.03787e+02 2.56469e+00 1.93402e-04 DD step 109559999 load imb.: force 24.4% Step Time Lambda 109560000 2191200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08579e+03 1.16814e+04 2.52511e+01 6.48420e+01 -8.96017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31882e+04 -1.48348e+04 -1.22767e+05 3.10379e+04 -9.17295e+04 Temperature Pressure (bar) Constr. rmsd 3.03989e+02 2.10865e+01 2.00509e-04 DD step 109564999 load imb.: force 23.6% Step Time Lambda 109565000 2191300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86346e+03 1.18340e+04 2.28570e+01 6.72616e+01 -8.92527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34946e+04 -1.49196e+04 -1.22879e+05 3.03902e+04 -9.24892e+04 Temperature Pressure (bar) Constr. rmsd 2.97644e+02 -4.12940e+01 1.94252e-04 DD step 109569999 load imb.: force 20.5% Step Time Lambda 109570000 2191400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94990e+03 1.20619e+04 1.91572e+01 4.26188e+01 -8.88857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41082e+04 -1.52082e+04 -1.23129e+05 3.01913e+04 -9.29373e+04 Temperature Pressure (bar) Constr. rmsd 2.95696e+02 6.80478e+00 1.85183e-04 DD step 109574999 load imb.: force 23.5% Step Time Lambda 109575000 2191500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97307e+03 1.19895e+04 1.19790e+01 6.28059e+01 -8.91371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44954e+04 -1.50370e+04 -1.23632e+05 3.08744e+04 -9.27578e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 -5.52535e+01 1.92126e-04 DD step 109579999 load imb.: force 21.4% Step Time Lambda 109580000 2191600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01158e+03 1.18349e+04 1.04477e+01 5.28209e+01 -8.88339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35229e+04 -1.48575e+04 -1.22305e+05 3.09359e+04 -9.13687e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 -6.86566e+01 2.03272e-04 DD step 109584999 load imb.: force 20.5% Step Time Lambda 109585000 2191700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00770e+03 1.18608e+04 2.49697e+01 4.69429e+01 -8.90073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37071e+04 -1.49694e+04 -1.22743e+05 3.05112e+04 -9.22321e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 4.68726e+01 2.03815e-04 DD step 109589999 load imb.: force 24.5% Step Time Lambda 109590000 2191800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78346e+03 1.19171e+04 1.88806e+01 4.25869e+01 -8.94254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38632e+04 -1.51182e+04 -1.23645e+05 3.05845e+04 -9.30602e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 4.92414e+01 1.88264e-04 DD step 109594999 load imb.: force 22.2% Step Time Lambda 109595000 2191900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10125e+03 1.20226e+04 9.25375e+00 5.81749e+01 -8.91355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44021e+04 -1.51434e+04 -1.23490e+05 3.06145e+04 -9.28751e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 -1.90807e+01 1.97098e-04 DD step 109599999 load imb.: force 24.9% Step Time Lambda 109600000 2192000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93129e+03 1.18595e+04 2.85866e+01 5.74856e+01 -8.97473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37879e+04 -1.50136e+04 -1.23672e+05 3.10089e+04 -9.26630e+04 Temperature Pressure (bar) Constr. rmsd 3.03704e+02 8.76433e+00 2.05258e-04 DD step 109604999 load imb.: force 22.6% Step Time Lambda 109605000 2192100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14370e+03 1.17382e+04 1.70854e+01 5.88464e+01 -8.95465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37750e+04 -1.48504e+04 -1.23214e+05 3.09244e+04 -9.22896e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 5.42731e+01 1.99644e-04 DD step 109609999 load imb.: force 23.1% Step Time Lambda 109610000 2192200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98191e+03 1.18335e+04 1.24200e+01 5.32016e+01 -8.89944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39984e+04 -1.50265e+04 -1.23138e+05 3.04667e+04 -9.26716e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -6.57475e+01 1.97595e-04 DD step 109614999 load imb.: force 23.4% Step Time Lambda 109615000 2192300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10380e+03 1.17953e+04 3.26090e+01 4.77219e+01 -8.93596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39306e+04 -1.50302e+04 -1.23341e+05 3.06750e+04 -9.26661e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 8.59912e+01 2.04023e-04 DD step 109619999 load imb.: force 23.4% Step Time Lambda 109620000 2192400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93595e+03 1.18257e+04 1.64220e+01 7.06891e+01 -8.92154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38870e+04 -1.48528e+04 -1.23106e+05 3.05509e+04 -9.25555e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 -3.18388e+01 1.86522e-04 DD step 109624999 load imb.: force 25.6% Step Time Lambda 109625000 2192500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91757e+03 1.21454e+04 1.36996e+01 6.76841e+01 -8.91927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44479e+04 -1.51490e+04 -1.23645e+05 3.06761e+04 -9.29692e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 6.22305e+01 1.84624e-04 DD step 109629999 load imb.: force 21.8% Step Time Lambda 109630000 2192600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94703e+03 1.18205e+04 1.52452e+01 4.22929e+01 -8.95117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36018e+04 -1.50151e+04 -1.23304e+05 3.08679e+04 -9.24356e+04 Temperature Pressure (bar) Constr. rmsd 3.02324e+02 8.88924e+00 1.98510e-04 DD step 109634999 load imb.: force 21.1% Step Time Lambda 109635000 2192700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00050e+03 1.18992e+04 1.77524e+01 4.88347e+01 -8.92613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44682e+04 -1.50056e+04 -1.23769e+05 3.03870e+04 -9.33818e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 -6.81385e+01 1.94551e-04 DD step 109639999 load imb.: force 20.5% Step Time Lambda 109640000 2192800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09575e+03 1.17908e+04 1.75125e+01 3.80515e+01 -8.93684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39405e+04 -1.49342e+04 -1.23301e+05 3.03575e+04 -9.29436e+04 Temperature Pressure (bar) Constr. rmsd 2.97324e+02 3.99597e+01 1.97872e-04 DD step 109644999 load imb.: force 26.4% Step Time Lambda 109645000 2192900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08231e+03 1.19056e+04 2.67256e+01 4.40886e+01 -8.87544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36223e+04 -1.50171e+04 -1.22335e+05 3.04749e+04 -9.18600e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 -1.66076e+02 1.95283e-04 DD step 109649999 load imb.: force 19.8% Step Time Lambda 109650000 2193000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06840e+03 1.17697e+04 1.93998e+01 5.19999e+01 -8.87632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38651e+04 -1.51273e+04 -1.22846e+05 3.01316e+04 -9.27144e+04 Temperature Pressure (bar) Constr. rmsd 2.95113e+02 4.24794e+01 1.94000e-04 DD step 109654999 load imb.: force 20.9% Step Time Lambda 109655000 2193100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11231e+03 1.20026e+04 1.87202e+01 4.75382e+01 -8.97939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40879e+04 -1.51569e+04 -1.23858e+05 2.99536e+04 -9.39039e+04 Temperature Pressure (bar) Constr. rmsd 2.93368e+02 -5.78041e+01 1.91233e-04 DD step 109659999 load imb.: force 26.2% Step Time Lambda 109660000 2193200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06622e+03 1.19897e+04 1.38570e+01 7.40197e+01 -8.91187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38525e+04 -1.49356e+04 -1.22763e+05 3.04847e+04 -9.22782e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 -5.48041e+01 1.98740e-04 DD step 109664999 load imb.: force 22.5% Step Time Lambda 109665000 2193300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04852e+03 1.19488e+04 1.18069e+01 7.62518e+01 -8.88394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37969e+04 -1.51290e+04 -1.22680e+05 3.08187e+04 -9.18611e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 6.37752e+00 2.04632e-04 DD step 109669999 load imb.: force 22.1% Step Time Lambda 109670000 2193400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97083e+03 1.18455e+04 1.67935e+01 6.14177e+01 -8.94550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38713e+04 -1.48414e+04 -1.23273e+05 3.04859e+04 -9.27872e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 -2.19502e+01 1.95099e-04 DD step 109674999 load imb.: force 20.8% Step Time Lambda 109675000 2193500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12380e+03 1.20980e+04 1.33764e+01 5.27785e+01 -8.93297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40341e+04 -1.50988e+04 -1.23175e+05 3.04530e+04 -9.27216e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 -4.68645e+01 1.86574e-04 DD step 109679999 load imb.: force 23.8% Step Time Lambda 109680000 2193600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97883e+03 1.18703e+04 1.03419e+01 4.53389e+01 -8.90714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40531e+04 -1.49704e+04 -1.23190e+05 3.01836e+04 -9.30065e+04 Temperature Pressure (bar) Constr. rmsd 2.95621e+02 -3.63000e+01 1.82794e-04 DD step 109684999 load imb.: force 21.8% Step Time Lambda 109685000 2193700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09392e+03 1.18305e+04 1.72866e+01 7.08814e+01 -8.90542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40144e+04 -1.50877e+04 -1.23144e+05 3.12171e+04 -9.19267e+04 Temperature Pressure (bar) Constr. rmsd 3.05744e+02 -8.82218e+01 1.92357e-04 DD step 109689999 load imb.: force 22.4% Step Time Lambda 109690000 2193800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08239e+03 1.18443e+04 3.65717e+01 5.42082e+01 -8.95155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35680e+04 -1.49854e+04 -1.23051e+05 3.11344e+04 -9.19171e+04 Temperature Pressure (bar) Constr. rmsd 3.04933e+02 -1.66324e+01 1.97176e-04 DD step 109694999 load imb.: force 25.5% Step Time Lambda 109695000 2193900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14610e+03 1.19856e+04 1.92062e+01 5.57777e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39104e+04 -1.50574e+04 -1.22927e+05 3.02772e+04 -9.26501e+04 Temperature Pressure (bar) Constr. rmsd 2.96538e+02 -4.19370e+01 1.97734e-04 DD step 109699999 load imb.: force 22.6% Step Time Lambda 109700000 2194000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19038e+03 1.17056e+04 1.03323e+01 6.45414e+01 -8.97615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35362e+04 -1.49153e+04 -1.23242e+05 3.04739e+04 -9.27684e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 -3.14260e+01 1.87992e-04 DD step 109704999 load imb.: force 28.0% Step Time Lambda 109705000 2194100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02793e+03 1.19974e+04 7.19423e+00 7.80028e+01 -8.95501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37428e+04 -1.50132e+04 -1.23196e+05 3.06747e+04 -9.25209e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -5.81617e+01 1.98409e-04 Writing checkpoint, step 109705645 at Sat Apr 4 13:24:02 2015 DD step 109709999 load imb.: force 23.4% Step Time Lambda 109710000 2194200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07548e+03 1.17119e+04 2.18351e+01 4.44313e+01 -8.91982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31792e+04 -1.48806e+04 -1.22404e+05 3.03994e+04 -9.20050e+04 Temperature Pressure (bar) Constr. rmsd 2.97735e+02 3.38328e+01 2.03084e-04 DD step 109714999 load imb.: force 20.8% Step Time Lambda 109715000 2194300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06615e+03 1.20126e+04 2.09102e+01 8.26640e+01 -8.86605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42646e+04 -1.51228e+04 -1.22866e+05 3.03800e+04 -9.24856e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 -1.83446e+01 1.91729e-04 DD step 109719999 load imb.: force 21.3% Step Time Lambda 109720000 2194400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09693e+03 1.20710e+04 1.47227e+01 6.03651e+01 -8.93091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37612e+04 -1.50784e+04 -1.22906e+05 3.08031e+04 -9.21026e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 -4.80545e+01 1.97626e-04 DD step 109724999 load imb.: force 22.1% Step Time Lambda 109725000 2194500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91410e+03 1.18454e+04 1.08219e+01 6.35155e+01 -8.89880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37265e+04 -1.49218e+04 -1.22802e+05 3.07054e+04 -9.20971e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 1.43011e+01 1.91623e-04 DD step 109729999 load imb.: force 23.3% Step Time Lambda 109730000 2194600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90559e+03 1.17815e+04 2.53446e+01 7.28509e+01 -8.86905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37060e+04 -1.49854e+04 -1.22597e+05 3.09439e+04 -9.16526e+04 Temperature Pressure (bar) Constr. rmsd 3.03068e+02 -3.26094e+00 2.13781e-04 DD step 109734999 load imb.: force 21.8% Step Time Lambda 109735000 2194700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13394e+03 1.16306e+04 2.28325e+01 5.32257e+01 -8.93835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30772e+04 -1.48755e+04 -1.22496e+05 3.04338e+04 -9.20618e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 1.25662e+01 1.90934e-04 DD step 109739999 load imb.: force 23.5% Step Time Lambda 109740000 2194800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16982e+03 1.20502e+04 1.53138e+01 8.08293e+01 -8.86509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41195e+04 -1.52502e+04 -1.22704e+05 3.09792e+04 -9.17252e+04 Temperature Pressure (bar) Constr. rmsd 3.03414e+02 4.01121e+01 2.04755e-04 DD step 109744999 load imb.: force 20.4% Step Time Lambda 109745000 2194900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97085e+03 1.19747e+04 4.26371e+00 6.69070e+01 -8.89930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37305e+04 -1.51000e+04 -1.22807e+05 3.04943e+04 -9.23125e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 -4.41143e+01 1.83324e-04 DD step 109749999 load imb.: force 22.5% Step Time Lambda 109750000 2195000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28426e+03 1.18942e+04 1.32439e+01 6.50924e+01 -8.91219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40198e+04 -1.51822e+04 -1.23067e+05 3.08161e+04 -9.22510e+04 Temperature Pressure (bar) Constr. rmsd 3.01816e+02 -8.35614e+01 2.04009e-04 DD step 109754999 load imb.: force 24.6% Step Time Lambda 109755000 2195100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11891e+03 1.18592e+04 7.87570e+00 5.39726e+01 -8.93314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35800e+04 -1.50028e+04 -1.22874e+05 3.09452e+04 -9.19292e+04 Temperature Pressure (bar) Constr. rmsd 3.03080e+02 -6.65595e+01 2.07962e-04 DD step 109759999 load imb.: force 22.7% Step Time Lambda 109760000 2195200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19155e+03 1.16835e+04 2.28709e+01 6.52219e+01 -8.96576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39669e+04 -1.50341e+04 -1.23695e+05 3.07511e+04 -9.29443e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 5.48666e+01 1.93683e-04 DD step 109764999 load imb.: force 22.9% Step Time Lambda 109765000 2195300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91843e+03 1.16667e+04 2.16908e+01 6.79582e+01 -8.91910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34523e+04 -1.48410e+04 -1.22809e+05 3.12002e+04 -9.16092e+04 Temperature Pressure (bar) Constr. rmsd 3.05578e+02 4.99927e+01 1.97298e-04 DD step 109769999 load imb.: force 21.9% Step Time Lambda 109770000 2195400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03755e+03 1.21559e+04 2.25459e+01 7.16646e+01 -8.97288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39999e+04 -1.51415e+04 -1.23583e+05 3.02585e+04 -9.33240e+04 Temperature Pressure (bar) Constr. rmsd 2.96355e+02 -3.47725e+01 2.01325e-04 DD step 109774999 load imb.: force 23.4% Step Time Lambda 109775000 2195500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98177e+03 1.16219e+04 6.37850e+00 7.87982e+01 -8.89419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38356e+04 -1.49088e+04 -1.22997e+05 3.07575e+04 -9.22400e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 3.77210e+01 2.00152e-04 DD step 109779999 load imb.: force 25.2% Step Time Lambda 109780000 2195600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99187e+03 1.19482e+04 1.33538e+01 7.72008e+01 -8.93103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44054e+04 -1.51319e+04 -1.23817e+05 3.01064e+04 -9.37106e+04 Temperature Pressure (bar) Constr. rmsd 2.94865e+02 6.16452e+01 1.90624e-04 DD step 109784999 load imb.: force 20.7% Step Time Lambda 109785000 2195700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09850e+03 1.19520e+04 2.20574e+01 5.31847e+01 -8.93608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40279e+04 -1.51419e+04 -1.23405e+05 3.04917e+04 -9.29131e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 1.25507e+02 1.93340e-04 DD step 109789999 load imb.: force 19.8% Step Time Lambda 109790000 2195800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11224e+03 1.16444e+04 1.13106e+01 4.51140e+01 -8.94552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36280e+04 -1.49936e+04 -1.23264e+05 3.04176e+04 -9.28461e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 -2.09665e+01 2.16267e-04 DD step 109794999 load imb.: force 23.2% Step Time Lambda 109795000 2195900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15959e+03 1.19670e+04 1.95970e+01 6.11116e+01 -8.95550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36845e+04 -1.50691e+04 -1.23101e+05 3.02850e+04 -9.28163e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -4.62311e+01 1.98399e-04 DD step 109799999 load imb.: force 21.9% Step Time Lambda 109800000 2196000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09510e+03 1.19385e+04 1.66405e+01 4.88180e+01 -8.95176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39971e+04 -1.50996e+04 -1.23515e+05 3.12008e+04 -9.23144e+04 Temperature Pressure (bar) Constr. rmsd 3.05584e+02 -2.72966e+01 1.90735e-04 DD step 109804999 load imb.: force 22.2% Step Time Lambda 109805000 2196100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98149e+03 1.18374e+04 7.73182e+00 4.98903e+01 -8.97064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37709e+04 -1.50184e+04 -1.23619e+05 3.08103e+04 -9.28089e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 -8.90402e+01 1.94109e-04 DD step 109809999 load imb.: force 21.6% Step Time Lambda 109810000 2196200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99156e+03 1.19200e+04 6.67465e+00 5.32709e+01 -8.95246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39039e+04 -1.50783e+04 -1.23535e+05 3.05528e+04 -9.29826e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 4.78688e+00 2.04433e-04 DD step 109814999 load imb.: force 24.2% Step Time Lambda 109815000 2196300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92635e+03 1.19081e+04 1.16927e+01 6.95711e+01 -8.90460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41222e+04 -1.49205e+04 -1.23173e+05 3.05595e+04 -9.26135e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 -4.47646e+01 1.90810e-04 DD step 109819999 load imb.: force 22.7% Step Time Lambda 109820000 2196400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02917e+03 1.19341e+04 2.46569e+01 6.41374e+01 -8.94284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.50907e+04 -1.23892e+05 3.06976e+04 -9.31940e+04 Temperature Pressure (bar) Constr. rmsd 3.00655e+02 6.51337e+01 1.91468e-04 DD step 109824999 load imb.: force 24.1% Step Time Lambda 109825000 2196500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02891e+03 1.20046e+04 1.13279e+01 4.81377e+01 -8.93566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.49834e+04 -1.23586e+05 3.08196e+04 -9.27666e+04 Temperature Pressure (bar) Constr. rmsd 3.01851e+02 3.20690e+01 1.98655e-04 DD step 109829999 load imb.: force 21.6% Step Time Lambda 109830000 2196600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12933e+03 1.20783e+04 1.59401e+01 5.66518e+01 -8.94722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39560e+04 -1.51851e+04 -1.23333e+05 3.03377e+04 -9.29953e+04 Temperature Pressure (bar) Constr. rmsd 2.97131e+02 -2.82582e+01 1.95234e-04 DD step 109834999 load imb.: force 20.3% Step Time Lambda 109835000 2196700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98654e+03 1.17578e+04 1.38399e+01 5.74926e+01 -8.98209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37905e+04 -1.50254e+04 -1.23821e+05 3.01608e+04 -9.36604e+04 Temperature Pressure (bar) Constr. rmsd 2.95398e+02 4.47622e+01 1.90277e-04 DD step 109839999 load imb.: force 22.1% Step Time Lambda 109840000 2196800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14127e+03 1.16393e+04 9.94675e+00 6.67015e+01 -8.99320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.25833e+04 -1.48231e+04 -1.22481e+05 3.06757e+04 -9.18055e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 -1.70036e+01 2.02766e-04 DD step 109844999 load imb.: force 23.7% Step Time Lambda 109845000 2196900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93469e+03 1.17533e+04 1.81913e+01 8.41798e+01 -8.93269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34375e+04 -1.50092e+04 -1.22983e+05 3.08332e+04 -9.21500e+04 Temperature Pressure (bar) Constr. rmsd 3.01984e+02 -6.93998e+01 1.95647e-04 DD step 109849999 load imb.: force 19.9% Step Time Lambda 109850000 2197000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96416e+03 1.18709e+04 1.28055e+01 5.10463e+01 -8.87443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46246e+04 -1.52283e+04 -1.23698e+05 3.07676e+04 -9.29307e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 -3.97817e+01 2.04669e-04 DD step 109854999 load imb.: force 20.6% Step Time Lambda 109855000 2197100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04991e+03 1.19699e+04 2.50316e+01 5.38357e+01 -8.97236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43445e+04 -1.49920e+04 -1.23961e+05 3.07604e+04 -9.32010e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 5.04238e+01 2.02046e-04 DD step 109859999 load imb.: force 23.6% Step Time Lambda 109860000 2197200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00930e+03 1.19341e+04 2.12609e+01 7.54688e+01 -8.92764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43447e+04 -1.50205e+04 -1.23601e+05 3.08556e+04 -9.27458e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 1.75918e+01 2.03923e-04 DD step 109864999 load imb.: force 24.6% Step Time Lambda 109865000 2197300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37476e+03 1.18368e+04 2.02601e+01 6.26354e+01 -8.97125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40694e+04 -1.50794e+04 -1.23567e+05 3.05169e+04 -9.30500e+04 Temperature Pressure (bar) Constr. rmsd 2.98886e+02 3.17503e+01 1.90550e-04 DD step 109869999 load imb.: force 23.2% Step Time Lambda 109870000 2197400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89440e+03 1.20704e+04 1.07588e+01 5.84349e+01 -8.91575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45568e+04 -1.49818e+04 -1.23662e+05 3.11494e+04 -9.25129e+04 Temperature Pressure (bar) Constr. rmsd 3.05080e+02 8.25924e+01 1.90906e-04 DD step 109874999 load imb.: force 21.3% Step Time Lambda 109875000 2197500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96514e+03 1.19698e+04 1.72146e+01 7.32884e+01 -8.96059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36982e+04 -1.50871e+04 -1.23366e+05 3.04510e+04 -9.29148e+04 Temperature Pressure (bar) Constr. rmsd 2.98241e+02 -1.79768e+01 1.97496e-04 DD step 109879999 load imb.: force 29.2% Step Time Lambda 109880000 2197600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07848e+03 1.19721e+04 5.34866e+00 3.76596e+01 -9.01294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36942e+04 -1.51800e+04 -1.23910e+05 3.11683e+04 -9.27418e+04 Temperature Pressure (bar) Constr. rmsd 3.05266e+02 -1.10029e+02 2.09082e-04 DD step 109884999 load imb.: force 20.5% Step Time Lambda 109885000 2197700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77621e+03 1.20467e+04 1.97803e+01 7.13174e+01 -8.95362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39961e+04 -1.50865e+04 -1.23705e+05 3.12920e+04 -9.24128e+04 Temperature Pressure (bar) Constr. rmsd 3.06477e+02 3.80160e+01 2.05287e-04 DD step 109889999 load imb.: force 23.7% Step Time Lambda 109890000 2197800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03687e+03 1.21437e+04 1.04414e+01 4.89643e+01 -8.85128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.51914e+04 -1.22826e+05 3.11183e+04 -9.17076e+04 Temperature Pressure (bar) Constr. rmsd 3.04776e+02 -4.38166e+01 2.03938e-04 DD step 109894999 load imb.: force 22.3% Step Time Lambda 109895000 2197900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08682e+03 1.17335e+04 9.01258e+00 4.23184e+01 -8.91093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35236e+04 -1.49901e+04 -1.22751e+05 3.07943e+04 -9.19571e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 -8.58232e+01 1.91238e-04 DD step 109899999 load imb.: force 20.9% Step Time Lambda 109900000 2198000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98316e+03 1.20264e+04 1.55799e+01 5.51698e+01 -8.97147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46610e+04 -1.50696e+04 -1.24365e+05 3.07432e+04 -9.36218e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 5.83868e+01 1.86930e-04 DD step 109904999 load imb.: force 21.8% Step Time Lambda 109905000 2198100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16277e+03 1.17689e+04 1.99379e+01 4.71781e+01 -8.88563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41365e+04 -1.50180e+04 -1.23012e+05 3.04783e+04 -9.25338e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 2.41702e+01 1.92290e-04 DD step 109909999 load imb.: force 23.7% Step Time Lambda 109910000 2198200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17816e+03 1.18861e+04 2.35347e+01 5.03283e+01 -8.91719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39863e+04 -1.50059e+04 -1.23026e+05 3.09758e+04 -9.20501e+04 Temperature Pressure (bar) Constr. rmsd 3.03381e+02 4.97016e+01 1.99387e-04 DD step 109914999 load imb.: force 20.9% Step Time Lambda 109915000 2198300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04679e+03 1.18933e+04 3.02893e+01 7.15082e+01 -8.91254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36895e+04 -1.50688e+04 -1.22842e+05 3.09511e+04 -9.18908e+04 Temperature Pressure (bar) Constr. rmsd 3.03138e+02 -2.16604e+01 2.11505e-04 DD step 109919999 load imb.: force 20.8% Step Time Lambda 109920000 2198400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13255e+03 1.17753e+04 1.10697e+01 5.69364e+01 -8.97186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39137e+04 -1.51292e+04 -1.23786e+05 3.06138e+04 -9.31718e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 -6.42059e+01 1.99470e-04 DD step 109924999 load imb.: force 25.1% Step Time Lambda 109925000 2198500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08048e+03 1.19561e+04 2.33300e+01 4.38597e+01 -8.87173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45926e+04 -1.50903e+04 -1.23296e+05 3.03945e+04 -9.29020e+04 Temperature Pressure (bar) Constr. rmsd 2.97687e+02 6.60358e+01 1.82037e-04 DD step 109929999 load imb.: force 22.2% Step Time Lambda 109930000 2198600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95835e+03 1.20184e+04 3.43393e+01 7.01806e+01 -8.93751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40748e+04 -1.50519e+04 -1.23421e+05 3.09776e+04 -9.24430e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 9.15716e+01 1.99847e-04 DD step 109934999 load imb.: force 23.2% Step Time Lambda 109935000 2198700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93759e+03 1.19284e+04 1.37309e+01 6.20787e+01 -8.88733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37108e+04 -1.47661e+04 -1.22408e+05 3.08066e+04 -9.16019e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 9.28945e+01 2.02863e-04 DD step 109939999 load imb.: force 24.4% Step Time Lambda 109940000 2198800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84925e+03 1.18436e+04 1.47332e+01 5.12202e+01 -8.89071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38901e+04 -1.49649e+04 -1.23003e+05 3.04590e+04 -9.25443e+04 Temperature Pressure (bar) Constr. rmsd 2.98319e+02 -8.95131e+01 1.91210e-04 DD step 109944999 load imb.: force 22.2% Step Time Lambda 109945000 2198900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92391e+03 1.19278e+04 1.84823e+01 5.72245e+01 -8.95232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36722e+04 -1.49390e+04 -1.23207e+05 3.05927e+04 -9.26143e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -6.71650e+01 1.97083e-04 DD step 109949999 load imb.: force 23.9% Step Time Lambda 109950000 2199000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02615e+03 1.18265e+04 2.31428e+01 5.74556e+01 -8.92280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42256e+04 -1.50221e+04 -1.23543e+05 3.00403e+04 -9.35022e+04 Temperature Pressure (bar) Constr. rmsd 2.94218e+02 -6.48872e+00 2.03350e-04 DD step 109954999 load imb.: force 23.8% Step Time Lambda 109955000 2199100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06887e+03 1.21143e+04 1.10768e+01 4.98721e+01 -8.94057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42399e+04 -1.51417e+04 -1.23543e+05 3.06749e+04 -9.28682e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 1.51360e+01 1.98002e-04 DD step 109959999 load imb.: force 23.5% Step Time Lambda 109960000 2199200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02540e+03 1.19769e+04 1.47271e+01 7.66117e+01 -8.93643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42502e+04 -1.50468e+04 -1.23568e+05 3.10285e+04 -9.25391e+04 Temperature Pressure (bar) Constr. rmsd 3.03897e+02 8.53128e+01 2.09943e-04 DD step 109964999 load imb.: force 20.6% Step Time Lambda 109965000 2199300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99560e+03 1.18074e+04 1.39517e+01 6.33148e+01 -8.92474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39620e+04 -1.50467e+04 -1.23376e+05 3.04088e+04 -9.29670e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 4.89010e+01 1.92891e-04 DD step 109969999 load imb.: force 24.7% Step Time Lambda 109970000 2199400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02422e+03 1.17883e+04 1.38583e+01 6.02395e+01 -8.99295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40910e+04 -1.50190e+04 -1.24153e+05 3.07789e+04 -9.33740e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 2.01850e+01 1.96572e-04 DD step 109974999 load imb.: force 20.8% Step Time Lambda 109975000 2199500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73609e+03 1.20033e+04 1.84438e+01 7.15805e+01 -8.94378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43184e+04 -1.50163e+04 -1.23943e+05 3.06516e+04 -9.32915e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 -2.17282e+01 1.92025e-04 DD step 109979999 load imb.: force 25.3% Step Time Lambda 109980000 2199600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76202e+03 1.16395e+04 2.67589e+01 4.34592e+01 -8.92267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34827e+04 -1.48017e+04 -1.23039e+05 3.07372e+04 -9.23021e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 4.30361e+01 1.91755e-04 DD step 109984999 load imb.: force 21.4% Step Time Lambda 109985000 2199700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15154e+03 1.17199e+04 3.18423e+01 4.06770e+01 -8.94415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38912e+04 -1.49896e+04 -1.23378e+05 3.07878e+04 -9.25906e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 2.87845e+01 1.99020e-04 DD step 109989999 load imb.: force 22.9% Step Time Lambda 109990000 2199800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10569e+03 1.19321e+04 1.88916e+01 6.28712e+01 -8.91998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41035e+04 -1.51990e+04 -1.23383e+05 3.10237e+04 -9.23590e+04 Temperature Pressure (bar) Constr. rmsd 3.03849e+02 -7.74760e+01 1.97332e-04 DD step 109994999 load imb.: force 23.1% Step Time Lambda 109995000 2199900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04559e+03 1.18552e+04 1.72703e+01 7.21646e+01 -8.88284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42475e+04 -1.50344e+04 -1.23120e+05 3.00611e+04 -9.30588e+04 Temperature Pressure (bar) Constr. rmsd 2.94422e+02 5.24346e+01 1.95498e-04 DD step 109999999 load imb.: force 26.0% Step Time Lambda 110000000 2200000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01745e+03 1.20178e+04 2.72158e+01 7.10703e+01 -8.94445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39908e+04 -1.49743e+04 -1.23276e+05 3.10858e+04 -9.21903e+04 Temperature Pressure (bar) Constr. rmsd 3.04458e+02 3.05997e+00 2.01953e-04 DD step 110004999 load imb.: force 22.6% Step Time Lambda 110005000 2200100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94274e+03 1.20108e+04 1.26226e+01 5.36701e+01 -8.94523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37851e+04 -1.49018e+04 -1.23119e+05 3.08161e+04 -9.23032e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 -1.24155e+01 1.97813e-04 DD step 110009999 load imb.: force 22.8% Step Time Lambda 110010000 2200200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00055e+03 1.19900e+04 2.01061e+01 4.76222e+01 -8.87488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39706e+04 -1.49898e+04 -1.22651e+05 3.08427e+04 -9.18082e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 -3.82914e+01 2.02656e-04 DD step 110014999 load imb.: force 22.4% Step Time Lambda 110015000 2200300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08527e+03 1.19832e+04 9.37075e+00 6.22840e+01 -8.90883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40899e+04 -1.50820e+04 -1.23120e+05 3.07594e+04 -9.23607e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 1.76869e+01 2.05961e-04 DD step 110019999 load imb.: force 22.0% Step Time Lambda 110020000 2200400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91010e+03 1.19066e+04 1.14424e+01 6.25539e+01 -8.97128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37652e+04 -1.49842e+04 -1.23571e+05 3.04263e+04 -9.31452e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 -8.91276e+01 1.97675e-04 DD step 110024999 load imb.: force 21.0% Step Time Lambda 110025000 2200500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05360e+03 1.18837e+04 1.62452e+01 6.52981e+01 -8.91135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35554e+04 -1.51494e+04 -1.22799e+05 3.03377e+04 -9.24617e+04 Temperature Pressure (bar) Constr. rmsd 2.97131e+02 -1.98429e+01 2.00440e-04 DD step 110029999 load imb.: force 24.7% Step Time Lambda 110030000 2200600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11484e+03 1.19557e+04 2.79397e+01 5.88959e+01 -8.95716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44378e+04 -1.50738e+04 -1.23926e+05 3.08179e+04 -9.31079e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 -8.97953e+01 2.02420e-04 DD step 110034999 load imb.: force 22.8% Step Time Lambda 110035000 2200700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17248e+03 1.18962e+04 3.12242e+01 3.38608e+01 -8.91959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48223e+04 -1.52197e+04 -1.24104e+05 3.08839e+04 -9.32201e+04 Temperature Pressure (bar) Constr. rmsd 3.02480e+02 1.62821e+02 2.02221e-04 DD step 110039999 load imb.: force 21.8% Step Time Lambda 110040000 2200800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07405e+03 1.16965e+04 1.17797e+01 7.49586e+01 -8.89763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36612e+04 -1.50150e+04 -1.22795e+05 3.01956e+04 -9.25996e+04 Temperature Pressure (bar) Constr. rmsd 2.95739e+02 -3.91613e+01 1.92761e-04 DD step 110044999 load imb.: force 23.2% Step Time Lambda 110045000 2200900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02447e+03 1.20878e+04 1.46175e+01 4.67419e+01 -8.94108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42421e+04 -1.51894e+04 -1.23669e+05 3.09594e+04 -9.27092e+04 Temperature Pressure (bar) Constr. rmsd 3.03219e+02 -2.12299e+01 2.03698e-04 DD step 110049999 load imb.: force 21.4% Step Time Lambda 110050000 2201000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07505e+03 1.20468e+04 1.12913e+01 5.44821e+01 -8.90914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44948e+04 -1.50722e+04 -1.23471e+05 3.08418e+04 -9.26290e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 5.87990e+01 1.91090e-04 DD step 110054999 load imb.: force 21.4% Step Time Lambda 110055000 2201100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92297e+03 1.19133e+04 1.93737e+01 7.36449e+01 -8.93273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40556e+04 -1.49857e+04 -1.23439e+05 3.07535e+04 -9.26858e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -5.48562e+01 1.99786e-04 DD step 110059999 load imb.: force 22.6% Step Time Lambda 110060000 2201200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97182e+03 1.18043e+04 1.64313e+01 4.74034e+01 -8.93975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43072e+04 -1.50716e+04 -1.23936e+05 3.05245e+04 -9.34118e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 2.20088e+01 1.93926e-04 DD step 110064999 load imb.: force 21.7% Step Time Lambda 110065000 2201300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06020e+03 1.20811e+04 2.58043e+01 5.13476e+01 -8.93141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42523e+04 -1.51375e+04 -1.23485e+05 3.04190e+04 -9.30664e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 -4.35447e+01 1.91347e-04 DD step 110069999 load imb.: force 23.4% Step Time Lambda 110070000 2201400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13704e+03 1.19443e+04 3.20720e+01 5.35756e+01 -8.94336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39917e+04 -1.49658e+04 -1.23224e+05 3.07030e+04 -9.25212e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 2.59156e+01 1.89058e-04 DD step 110074999 load imb.: force 23.4% Step Time Lambda 110075000 2201500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04510e+03 1.21113e+04 1.29007e+01 4.76681e+01 -8.91807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.51433e+04 -1.23844e+05 2.98768e+04 -9.39677e+04 Temperature Pressure (bar) Constr. rmsd 2.92616e+02 6.71333e+01 1.98757e-04 DD step 110079999 load imb.: force 24.1% Step Time Lambda 110080000 2201600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15520e+03 1.18931e+04 1.40059e+01 5.70786e+01 -8.92273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43270e+04 -1.52563e+04 -1.23691e+05 3.04007e+04 -9.32905e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 -9.60843e+00 1.89485e-04 DD step 110084999 load imb.: force 24.3% Step Time Lambda 110085000 2201700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01035e+03 1.17987e+04 2.03751e+01 5.15043e+01 -8.92905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39263e+04 -1.50718e+04 -1.23408e+05 3.04862e+04 -9.29215e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 1.82690e+00 2.03868e-04 DD step 110089999 load imb.: force 24.9% Step Time Lambda 110090000 2201800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06136e+03 1.16189e+04 1.14452e+01 6.43200e+01 -8.91538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32828e+04 -1.47574e+04 -1.22438e+05 3.05646e+04 -9.18733e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 8.30529e+01 2.05879e-04 DD step 110094999 load imb.: force 24.2% Step Time Lambda 110095000 2201900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21905e+03 1.17069e+04 2.32348e+01 7.00826e+01 -8.95092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39556e+04 -1.49158e+04 -1.23361e+05 3.03210e+04 -9.30404e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 5.14442e+01 1.96358e-04 DD step 110099999 load imb.: force 23.2% Step Time Lambda 110100000 2202000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11455e+03 1.17605e+04 3.67261e+01 7.14459e+01 -8.92621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42093e+04 -1.51623e+04 -1.23650e+05 3.06837e+04 -9.29668e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -5.53363e+00 2.04165e-04 DD step 110104999 load imb.: force 22.6% Step Time Lambda 110105000 2202100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25378e+03 1.21514e+04 2.99617e+01 5.84424e+01 -8.93370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42298e+04 -1.52027e+04 -1.23276e+05 3.00721e+04 -9.32037e+04 Temperature Pressure (bar) Constr. rmsd 2.94530e+02 -8.09395e+00 1.99390e-04 DD step 110109999 load imb.: force 25.6% Step Time Lambda 110110000 2202200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12252e+03 1.19035e+04 1.59487e+01 5.09992e+01 -8.97866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39495e+04 -1.51249e+04 -1.23768e+05 3.08547e+04 -9.29133e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 -4.81064e+01 2.00716e-04 DD step 110114999 load imb.: force 21.5% Step Time Lambda 110115000 2202300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11435e+03 1.21081e+04 9.55671e+00 5.30644e+01 -8.91709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40303e+04 -1.50366e+04 -1.22953e+05 3.05857e+04 -9.23672e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 4.57557e+01 1.99138e-04 DD step 110119999 load imb.: force 22.9% Step Time Lambda 110120000 2202400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78153e+03 1.19978e+04 1.84415e+01 6.13182e+01 -8.88720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40740e+04 -1.47850e+04 -1.22872e+05 3.12107e+04 -9.16612e+04 Temperature Pressure (bar) Constr. rmsd 3.05681e+02 -7.01272e+01 2.03458e-04 DD step 110124999 load imb.: force 22.1% Step Time Lambda 110125000 2202500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15340e+03 1.21365e+04 1.09433e+01 8.16873e+01 -8.91257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45887e+04 -1.52338e+04 -1.23566e+05 2.96929e+04 -9.38727e+04 Temperature Pressure (bar) Constr. rmsd 2.90816e+02 -6.94492e+01 1.90169e-04 DD step 110129999 load imb.: force 20.8% Step Time Lambda 110130000 2202600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22788e+03 1.19984e+04 1.61286e+01 7.08275e+01 -8.95440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40344e+04 -1.50727e+04 -1.23338e+05 3.08794e+04 -9.24585e+04 Temperature Pressure (bar) Constr. rmsd 3.02436e+02 -1.94597e+01 1.92830e-04 DD step 110134999 load imb.: force 22.3% Step Time Lambda 110135000 2202700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91954e+03 1.19693e+04 1.85458e+01 4.12807e+01 -8.93905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41134e+04 -1.51738e+04 -1.23729e+05 3.06538e+04 -9.30752e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 -7.78940e+01 1.97536e-04 DD step 110139999 load imb.: force 23.5% Step Time Lambda 110140000 2202800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14813e+03 1.18112e+04 2.25028e+01 7.56416e+01 -8.95838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42185e+04 -1.50613e+04 -1.23806e+05 3.04346e+04 -9.33715e+04 Temperature Pressure (bar) Constr. rmsd 2.98080e+02 -9.98381e+01 1.80367e-04 DD step 110144999 load imb.: force 24.5% Step Time Lambda 110145000 2202900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07089e+03 1.19730e+04 1.75384e+01 6.44484e+01 -8.92474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41286e+04 -1.51153e+04 -1.23365e+05 3.12253e+04 -9.21401e+04 Temperature Pressure (bar) Constr. rmsd 3.05823e+02 6.01743e+01 1.93582e-04 DD step 110149999 load imb.: force 26.9% Step Time Lambda 110150000 2203000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14030e+03 1.18536e+04 2.27471e+01 6.63961e+01 -8.92506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39837e+04 -1.51199e+04 -1.23271e+05 3.02722e+04 -9.29989e+04 Temperature Pressure (bar) Constr. rmsd 2.96489e+02 -6.20719e+01 1.98710e-04 DD step 110154999 load imb.: force 28.9% Step Time Lambda 110155000 2203100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18714e+03 1.18594e+04 2.65417e+01 7.79658e+01 -8.98204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37571e+04 -1.50480e+04 -1.23474e+05 3.08753e+04 -9.25991e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 2.40744e+01 1.88981e-04 DD step 110159999 load imb.: force 21.2% Step Time Lambda 110160000 2203200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29554e+03 1.19965e+04 2.50449e+01 3.59077e+01 -8.92634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37234e+04 -1.51500e+04 -1.22784e+05 3.07502e+04 -9.20336e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -4.19267e+01 2.01008e-04 DD step 110164999 load imb.: force 23.0% Step Time Lambda 110165000 2203300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21515e+03 1.16503e+04 3.26315e+01 6.53026e+01 -9.02522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32096e+04 -1.49092e+04 -1.23408e+05 3.03336e+04 -9.30740e+04 Temperature Pressure (bar) Constr. rmsd 2.97091e+02 1.81639e+01 1.93697e-04 Writing checkpoint, step 110168665 at Sat Apr 4 13:39:02 2015 DD step 110169999 load imb.: force 21.0% Step Time Lambda 110170000 2203400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93458e+03 1.20299e+04 1.74176e+01 5.37322e+01 -8.91449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41229e+04 -1.50329e+04 -1.23265e+05 3.08540e+04 -9.24111e+04 Temperature Pressure (bar) Constr. rmsd 3.02187e+02 -2.16232e+01 2.10342e-04 DD step 110174999 load imb.: force 22.4% Step Time Lambda 110175000 2203500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14832e+03 1.20102e+04 1.82367e+01 6.57946e+01 -8.95725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41086e+04 -1.50960e+04 -1.23535e+05 3.05999e+04 -9.29346e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 1.01749e+02 1.92639e-04 DD step 110179999 load imb.: force 22.3% Step Time Lambda 110180000 2203600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03256e+03 1.18247e+04 1.39863e+01 4.87614e+01 -8.86904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41511e+04 -1.50814e+04 -1.23003e+05 3.06164e+04 -9.23864e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 -1.70935e+01 1.92865e-04 DD step 110184999 load imb.: force 22.4% Step Time Lambda 110185000 2203700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01019e+03 1.18741e+04 2.57680e+01 5.73461e+01 -8.90837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35798e+04 -1.50150e+04 -1.22711e+05 3.04994e+04 -9.22117e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 -4.71674e+01 1.88819e-04 DD step 110189999 load imb.: force 22.4% Step Time Lambda 110190000 2203800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11600e+03 1.17198e+04 2.21589e+01 4.90647e+01 -8.95309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38924e+04 -1.50289e+04 -1.23545e+05 3.07000e+04 -9.28452e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 1.41805e+02 1.98181e-04 DD step 110194999 load imb.: force 22.7% Step Time Lambda 110195000 2203900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19154e+03 1.17777e+04 6.34090e+00 6.61189e+01 -8.92739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38600e+04 -1.52182e+04 -1.23310e+05 3.00733e+04 -9.32372e+04 Temperature Pressure (bar) Constr. rmsd 2.94541e+02 3.10712e+01 1.90009e-04 DD step 110199999 load imb.: force 25.1% Step Time Lambda 110200000 2204000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95784e+03 1.16425e+04 1.76628e+01 4.49193e+01 -8.94020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36025e+04 -1.47931e+04 -1.23135e+05 3.06408e+04 -9.24939e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 -3.04632e+01 1.97125e-04 DD step 110204999 load imb.: force 22.9% Step Time Lambda 110205000 2204100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21842e+03 1.19506e+04 7.71003e+00 3.86268e+01 -8.92609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39321e+04 -1.50320e+04 -1.23010e+05 3.07688e+04 -9.22408e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -5.85266e+01 2.05132e-04 DD step 110209999 load imb.: force 21.7% Step Time Lambda 110210000 2204200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11972e+03 1.19360e+04 1.00418e+01 7.24303e+01 -8.94380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39821e+04 -1.51241e+04 -1.23406e+05 3.12105e+04 -9.21955e+04 Temperature Pressure (bar) Constr. rmsd 3.05679e+02 4.09947e+00 2.09813e-04 DD step 110214999 load imb.: force 20.9% Step Time Lambda 110215000 2204300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23337e+03 1.17964e+04 2.06553e+01 4.64302e+01 -8.91822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39705e+04 -1.50416e+04 -1.23097e+05 3.06437e+04 -9.24537e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 -5.07918e+00 2.00288e-04 DD step 110219999 load imb.: force 24.5% Step Time Lambda 110220000 2204400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89788e+03 1.17969e+04 3.25129e+01 7.62442e+01 -8.96520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37886e+04 -1.48838e+04 -1.23521e+05 3.03626e+04 -9.31583e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 3.53504e+00 1.91965e-04 DD step 110224999 load imb.: force 23.1% Step Time Lambda 110225000 2204500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99820e+03 1.17857e+04 1.31883e+01 7.04055e+01 -8.91259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36861e+04 -1.49092e+04 -1.22854e+05 3.09950e+04 -9.18586e+04 Temperature Pressure (bar) Constr. rmsd 3.03568e+02 -6.20448e+01 1.85721e-04 DD step 110229999 load imb.: force 22.9% Step Time Lambda 110230000 2204600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95573e+03 1.19430e+04 1.55303e+01 6.57015e+01 -8.91947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42534e+04 -1.51162e+04 -1.23584e+05 3.02720e+04 -9.33124e+04 Temperature Pressure (bar) Constr. rmsd 2.96487e+02 -4.14021e+01 1.87731e-04 DD step 110234999 load imb.: force 21.8% Step Time Lambda 110235000 2204700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14301e+03 1.16585e+04 2.05901e+01 5.49047e+01 -8.89339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37845e+04 -1.49657e+04 -1.22807e+05 3.03763e+04 -9.24308e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 -6.69941e+00 2.05117e-04 DD step 110239999 load imb.: force 25.1% Step Time Lambda 110240000 2204800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95820e+03 1.20410e+04 1.41468e+01 4.66605e+01 -8.91410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39047e+04 -1.50951e+04 -1.23081e+05 3.07386e+04 -9.23422e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 2.30363e+01 2.02459e-04 DD step 110244999 load imb.: force 24.4% Step Time Lambda 110245000 2204900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83424e+03 1.19120e+04 1.62329e+01 7.17875e+01 -8.92683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39340e+04 -1.50140e+04 -1.23382e+05 3.09171e+04 -9.24650e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 -9.98055e+01 2.12901e-04 DD step 110249999 load imb.: force 27.4% Step Time Lambda 110250000 2205000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00845e+03 1.19544e+04 4.24876e+01 6.73349e+01 -8.89028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39123e+04 -1.49997e+04 -1.22742e+05 3.03896e+04 -9.23525e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 1.10930e+02 1.87815e-04 DD step 110254999 load imb.: force 22.5% Step Time Lambda 110255000 2205100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19068e+03 1.17949e+04 3.30134e+01 5.34282e+01 -8.97094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34927e+04 -1.49971e+04 -1.23127e+05 3.06006e+04 -9.25266e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 -1.12939e+02 2.03641e-04 DD step 110259999 load imb.: force 20.1% Step Time Lambda 110260000 2205200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16037e+03 1.18467e+04 2.49858e+01 6.64457e+01 -8.90807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37751e+04 -1.50814e+04 -1.22839e+05 3.05737e+04 -9.22649e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 -2.43991e+01 1.81003e-04 DD step 110264999 load imb.: force 22.2% Step Time Lambda 110265000 2205300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92748e+03 1.21714e+04 3.93552e+01 4.68916e+01 -8.86534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41421e+04 -1.51865e+04 -1.22797e+05 3.07069e+04 -9.20900e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -5.62522e+01 2.01046e-04 DD step 110269999 load imb.: force 25.0% Step Time Lambda 110270000 2205400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09739e+03 1.16649e+04 2.33227e+01 8.17220e+01 -8.90793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35820e+04 -1.49954e+04 -1.22789e+05 3.07181e+04 -9.20713e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 -1.47790e+01 1.94099e-04 DD step 110274999 load imb.: force 24.0% Step Time Lambda 110275000 2205500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77292e+03 1.18752e+04 2.44066e+01 4.89191e+01 -8.93868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38365e+04 -1.49678e+04 -1.23470e+05 3.03143e+04 -9.31553e+04 Temperature Pressure (bar) Constr. rmsd 2.96902e+02 1.26051e+01 1.92915e-04 DD step 110279999 load imb.: force 25.4% Step Time Lambda 110280000 2205600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14901e+03 1.19326e+04 5.55897e+00 6.58643e+01 -8.89823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35738e+04 -1.51273e+04 -1.22530e+05 3.06842e+04 -9.18462e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 -7.26146e+01 2.02691e-04 DD step 110284999 load imb.: force 21.8% Step Time Lambda 110285000 2205700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08924e+03 1.16528e+04 1.53276e+01 7.44868e+01 -8.92500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33437e+04 -1.49634e+04 -1.22725e+05 3.03873e+04 -9.23379e+04 Temperature Pressure (bar) Constr. rmsd 2.97617e+02 4.62330e+01 1.81861e-04 DD step 110289999 load imb.: force 26.4% Step Time Lambda 110290000 2205800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98427e+03 1.18589e+04 1.49416e+01 6.16008e+01 -8.99890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36810e+04 -1.48880e+04 -1.23638e+05 3.06596e+04 -9.29786e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -6.16816e+01 2.03581e-04 DD step 110294999 load imb.: force 24.7% Step Time Lambda 110295000 2205900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90862e+03 1.17123e+04 1.02926e+01 6.99060e+01 -8.95183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34120e+04 -1.48693e+04 -1.23099e+05 3.02515e+04 -9.28470e+04 Temperature Pressure (bar) Constr. rmsd 2.96287e+02 5.13830e+01 1.86823e-04 DD step 110299999 load imb.: force 24.7% Step Time Lambda 110300000 2206000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99872e+03 1.18865e+04 7.70044e+00 4.63131e+01 -8.94231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40721e+04 -1.50215e+04 -1.23577e+05 3.07692e+04 -9.28082e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 1.03290e+02 1.91434e-04 DD step 110304999 load imb.: force 25.0% Step Time Lambda 110305000 2206100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17478e+03 1.19502e+04 3.06972e+01 6.07841e+01 -8.90347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38528e+04 -1.50384e+04 -1.22709e+05 3.04470e+04 -9.22624e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 -3.63162e+01 2.04007e-04 DD step 110309999 load imb.: force 21.0% Step Time Lambda 110310000 2206200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06835e+03 1.18659e+04 3.12772e+01 5.02110e+01 -8.88395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42655e+04 -1.49247e+04 -1.23014e+05 3.06466e+04 -9.23673e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 4.72769e+01 1.89378e-04 DD step 110314999 load imb.: force 22.8% Step Time Lambda 110315000 2206300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04378e+03 1.18820e+04 2.15964e+01 4.96446e+01 -8.94070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39632e+04 -1.49279e+04 -1.23301e+05 3.05156e+04 -9.27855e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 -5.09536e+01 1.98625e-04 DD step 110319999 load imb.: force 24.0% Step Time Lambda 110320000 2206400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91953e+03 1.19645e+04 1.74987e+01 4.66625e+01 -8.92240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41825e+04 -1.50391e+04 -1.23497e+05 3.09686e+04 -9.25288e+04 Temperature Pressure (bar) Constr. rmsd 3.03310e+02 1.13795e+02 2.06397e-04 DD step 110324999 load imb.: force 22.7% Step Time Lambda 110325000 2206500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03290e+03 1.19210e+04 1.84944e+01 7.01455e+01 -8.89157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39523e+04 -1.49402e+04 -1.22766e+05 3.07727e+04 -9.19929e+04 Temperature Pressure (bar) Constr. rmsd 3.01391e+02 5.27870e+01 1.99226e-04 DD step 110329999 load imb.: force 21.5% Step Time Lambda 110330000 2206600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06805e+03 1.19288e+04 1.31072e+01 5.79039e+01 -8.97005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39867e+04 -1.51235e+04 -1.23743e+05 3.08586e+04 -9.28841e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 8.42710e+00 2.01368e-04 DD step 110334999 load imb.: force 22.5% Step Time Lambda 110335000 2206700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96417e+03 1.18981e+04 2.70544e+01 5.51698e+01 -8.91880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43937e+04 -1.50487e+04 -1.23686e+05 3.05079e+04 -9.31780e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 2.34174e+01 1.97257e-04 DD step 110339999 load imb.: force 22.0% Step Time Lambda 110340000 2206800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20595e+03 1.21271e+04 1.97177e+01 6.78412e+01 -8.92712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43464e+04 -1.51492e+04 -1.23346e+05 3.06337e+04 -9.27126e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 3.70070e+01 1.89967e-04 DD step 110344999 load imb.: force 23.9% Step Time Lambda 110345000 2206900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18455e+03 1.17248e+04 1.31259e+01 5.33880e+01 -8.86734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.49831e+04 -1.23201e+05 3.03200e+04 -9.28807e+04 Temperature Pressure (bar) Constr. rmsd 2.96957e+02 1.09779e+02 1.94939e-04 DD step 110349999 load imb.: force 24.3% Step Time Lambda 110350000 2207000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92810e+03 1.18656e+04 3.03964e+01 5.93879e+01 -8.90166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46921e+04 -1.49822e+04 -1.23807e+05 3.10405e+04 -9.27668e+04 Temperature Pressure (bar) Constr. rmsd 3.04014e+02 -1.19194e+01 1.95219e-04 DD step 110354999 load imb.: force 27.6% Step Time Lambda 110355000 2207100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11001e+03 1.19315e+04 9.86329e+00 6.01054e+01 -8.88482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41311e+04 -1.50653e+04 -1.22933e+05 3.11744e+04 -9.17586e+04 Temperature Pressure (bar) Constr. rmsd 3.05326e+02 7.04501e+00 2.08817e-04 DD step 110359999 load imb.: force 21.3% Step Time Lambda 110360000 2207200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00851e+03 1.17256e+04 1.16031e+01 6.33334e+01 -8.89444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36357e+04 -1.50037e+04 -1.22775e+05 3.08803e+04 -9.18944e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 -1.47093e+01 1.93286e-04 DD step 110364999 load imb.: force 27.5% Step Time Lambda 110365000 2207300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03430e+03 1.17211e+04 1.80191e+01 6.15164e+01 -8.93012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39896e+04 -1.50972e+04 -1.23553e+05 3.08390e+04 -9.27141e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 2.61954e+01 2.06676e-04 DD step 110369999 load imb.: force 24.0% Step Time Lambda 110370000 2207400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13958e+03 1.18885e+04 2.26317e+01 4.58930e+01 -8.90866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42915e+04 -1.50688e+04 -1.23350e+05 3.09082e+04 -9.24422e+04 Temperature Pressure (bar) Constr. rmsd 3.02718e+02 -3.25658e+01 1.96265e-04 DD step 110374999 load imb.: force 21.6% Step Time Lambda 110375000 2207500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00457e+03 1.19336e+04 2.36420e+01 6.55307e+01 -8.90816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37951e+04 -1.50905e+04 -1.22940e+05 3.04980e+04 -9.24420e+04 Temperature Pressure (bar) Constr. rmsd 2.98700e+02 8.87820e+01 2.05524e-04 DD step 110379999 load imb.: force 23.1% Step Time Lambda 110380000 2207600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97986e+03 1.20432e+04 1.44329e+01 3.72156e+01 -8.91179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42504e+04 -1.51024e+04 -1.23396e+05 3.10521e+04 -9.23439e+04 Temperature Pressure (bar) Constr. rmsd 3.04127e+02 1.00854e+02 2.11222e-04 DD step 110384999 load imb.: force 23.6% Step Time Lambda 110385000 2207700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91273e+03 1.15265e+04 2.54103e+01 5.25792e+01 -8.92291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.26745e+04 -1.48199e+04 -1.22206e+05 3.02874e+04 -9.19189e+04 Temperature Pressure (bar) Constr. rmsd 2.96638e+02 9.70809e+01 1.97454e-04 DD step 110389999 load imb.: force 24.0% Step Time Lambda 110390000 2207800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09284e+03 1.19194e+04 1.48324e+01 4.82315e+01 -8.95469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34747e+04 -1.49588e+04 -1.22905e+05 3.06754e+04 -9.22297e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 4.94262e+01 1.95416e-04 DD step 110394999 load imb.: force 24.5% Step Time Lambda 110395000 2207900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03018e+03 1.20127e+04 1.72215e+01 9.27672e+01 -8.93706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33669e+04 -1.48762e+04 -1.22461e+05 3.06960e+04 -9.17648e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 -1.35950e+01 1.96726e-04 DD step 110399999 load imb.: force 23.9% Step Time Lambda 110400000 2208000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97499e+03 1.18023e+04 1.01690e+01 6.27844e+01 -8.92708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34968e+04 -1.49752e+04 -1.22893e+05 3.03551e+04 -9.25375e+04 Temperature Pressure (bar) Constr. rmsd 2.97301e+02 -2.13228e+01 1.96088e-04 DD step 110404999 load imb.: force 21.8% Step Time Lambda 110405000 2208100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06296e+03 1.17862e+04 2.21102e+01 6.53297e+01 -8.93321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39618e+04 -1.49709e+04 -1.23328e+05 3.01910e+04 -9.31373e+04 Temperature Pressure (bar) Constr. rmsd 2.95694e+02 -2.55632e+01 2.00519e-04 DD step 110409999 load imb.: force 21.3% Step Time Lambda 110410000 2208200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92356e+03 1.21401e+04 1.32149e+01 7.25525e+01 -8.85860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41886e+04 -1.49812e+04 -1.22606e+05 3.04813e+04 -9.21251e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 8.81173e+01 1.87500e-04 DD step 110414999 load imb.: force 24.8% Step Time Lambda 110415000 2208300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86107e+03 1.19018e+04 1.02241e+01 6.58108e+01 -8.87565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39029e+04 -1.49286e+04 -1.22749e+05 3.12341e+04 -9.15150e+04 Temperature Pressure (bar) Constr. rmsd 3.05910e+02 -4.77612e+00 2.04722e-04 DD step 110419999 load imb.: force 22.6% Step Time Lambda 110420000 2208400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81473e+03 1.21161e+04 1.92122e+01 5.03932e+01 -8.92570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.49116e+04 -1.23480e+05 3.08031e+04 -9.26768e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 5.27891e+01 1.96817e-04 DD step 110424999 load imb.: force 19.8% Step Time Lambda 110425000 2208500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01316e+03 1.20801e+04 2.38315e+01 4.67195e+01 -8.93716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44164e+04 -1.50697e+04 -1.23694e+05 3.09463e+04 -9.27477e+04 Temperature Pressure (bar) Constr. rmsd 3.03091e+02 4.41578e+01 2.00802e-04 DD step 110429999 load imb.: force 21.7% Step Time Lambda 110430000 2208600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93298e+03 1.19344e+04 1.33732e+01 5.86236e+01 -8.95966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37621e+04 -1.49905e+04 -1.23410e+05 3.07417e+04 -9.26681e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 -2.97018e+01 1.90477e-04 DD step 110434999 load imb.: force 22.7% Step Time Lambda 110435000 2208700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14509e+03 1.18270e+04 1.74105e+01 6.50087e+01 -8.93484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36424e+04 -1.50320e+04 -1.22968e+05 3.02588e+04 -9.27094e+04 Temperature Pressure (bar) Constr. rmsd 2.96358e+02 -6.59364e+01 2.12805e-04 DD step 110439999 load imb.: force 21.4% Step Time Lambda 110440000 2208800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02809e+03 1.19246e+04 1.61621e+01 5.83159e+01 -8.94499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.50506e+04 -1.23564e+05 3.07062e+04 -9.28573e+04 Temperature Pressure (bar) Constr. rmsd 3.00740e+02 2.56849e-01 2.00400e-04 DD step 110444999 load imb.: force 25.0% Step Time Lambda 110445000 2208900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97768e+03 1.19142e+04 1.39140e+01 5.78286e+01 -8.93139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44788e+04 -1.49930e+04 -1.23822e+05 3.10756e+04 -9.27464e+04 Temperature Pressure (bar) Constr. rmsd 3.04358e+02 3.58978e+01 1.99935e-04 DD step 110449999 load imb.: force 23.7% Step Time Lambda 110450000 2209000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05099e+03 1.18517e+04 2.06277e+01 5.88636e+01 -8.90034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43987e+04 -1.50965e+04 -1.23516e+05 3.03954e+04 -9.31210e+04 Temperature Pressure (bar) Constr. rmsd 2.97696e+02 -1.17462e+02 1.95873e-04 DD step 110454999 load imb.: force 24.9% Step Time Lambda 110455000 2209100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89431e+03 1.16464e+04 1.51687e+01 5.87825e+01 -8.87353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38657e+04 -1.47584e+04 -1.22745e+05 3.05101e+04 -9.22346e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 4.05970e+01 2.03774e-04 DD step 110459999 load imb.: force 27.3% Step Time Lambda 110460000 2209200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00546e+03 1.18675e+04 2.55961e+01 6.85907e+01 -8.90525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38245e+04 -1.49653e+04 -1.22875e+05 3.10061e+04 -9.18691e+04 Temperature Pressure (bar) Constr. rmsd 3.03677e+02 5.25621e+01 1.97897e-04 DD step 110464999 load imb.: force 26.3% Step Time Lambda 110465000 2209300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00928e+03 1.19188e+04 1.86560e+01 7.09606e+01 -8.97921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38891e+04 -1.49750e+04 -1.23638e+05 3.06674e+04 -9.29710e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 -9.33982e+01 2.00149e-04 DD step 110469999 load imb.: force 25.9% Step Time Lambda 110470000 2209400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01139e+03 1.16634e+04 1.41416e+01 5.56766e+01 -8.90605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35458e+04 -1.50383e+04 -1.22900e+05 3.02917e+04 -9.26084e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 -1.65839e+01 2.10734e-04 DD step 110474999 load imb.: force 22.6% Step Time Lambda 110475000 2209500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06897e+03 1.17696e+04 2.02837e+01 6.85867e+01 -8.88194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36081e+04 -1.49705e+04 -1.22470e+05 3.08070e+04 -9.16635e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -2.33932e+01 1.98935e-04 DD step 110479999 load imb.: force 23.9% Step Time Lambda 110480000 2209600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21684e+03 1.18516e+04 1.77927e+01 5.96773e+01 -8.88698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36179e+04 -1.50079e+04 -1.22350e+05 3.03574e+04 -9.19923e+04 Temperature Pressure (bar) Constr. rmsd 2.97324e+02 6.91448e+01 2.07657e-04 DD step 110484999 load imb.: force 20.6% Step Time Lambda 110485000 2209700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94353e+03 1.18312e+04 2.52295e+01 5.83031e+01 -8.91029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39369e+04 -1.49662e+04 -1.23148e+05 3.07990e+04 -9.23487e+04 Temperature Pressure (bar) Constr. rmsd 3.01649e+02 -4.92495e+01 2.08249e-04 DD step 110489999 load imb.: force 24.4% Step Time Lambda 110490000 2209800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03697e+03 1.19040e+04 2.08416e+01 6.33493e+01 -8.88046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51496e+04 -1.50614e+04 -1.23991e+05 3.06164e+04 -9.33741e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 1.39991e+02 2.01791e-04 DD step 110494999 load imb.: force 23.5% Step Time Lambda 110495000 2209900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95899e+03 1.17973e+04 1.61123e+01 5.19752e+01 -8.94573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40207e+04 -1.49965e+04 -1.23650e+05 3.02102e+04 -9.34400e+04 Temperature Pressure (bar) Constr. rmsd 2.95882e+02 -3.03849e+01 1.95586e-04 DD step 110499999 load imb.: force 20.4% Step Time Lambda 110500000 2210000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97321e+03 1.19760e+04 1.92385e+01 6.22173e+01 -8.91623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.49321e+04 -1.23053e+05 3.07023e+04 -9.23505e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 8.05601e+00 1.93842e-04 DD step 110504999 load imb.: force 21.0% Step Time Lambda 110505000 2210100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00299e+03 1.16468e+04 9.00928e+00 4.63796e+01 -8.91555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35309e+04 -1.49071e+04 -1.22888e+05 3.04518e+04 -9.24365e+04 Temperature Pressure (bar) Constr. rmsd 2.98248e+02 -6.81287e+01 2.01049e-04 DD step 110509999 load imb.: force 23.9% Step Time Lambda 110510000 2210200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08330e+03 1.18490e+04 1.02053e+01 6.65288e+01 -8.94205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39190e+04 -1.50756e+04 -1.23406e+05 3.09730e+04 -9.24330e+04 Temperature Pressure (bar) Constr. rmsd 3.03353e+02 3.57676e+00 2.06785e-04 DD step 110514999 load imb.: force 22.0% Step Time Lambda 110515000 2210300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20214e+03 1.20018e+04 1.58403e+01 6.73488e+01 -8.88756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43912e+04 -1.52300e+04 -1.23210e+05 3.07019e+04 -9.25078e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 2.15795e+01 2.03046e-04 DD step 110519999 load imb.: force 22.5% Step Time Lambda 110520000 2210400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91902e+03 1.19358e+04 1.44137e+01 6.84384e+01 -8.90638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39416e+04 -1.48725e+04 -1.22940e+05 3.06552e+04 -9.22850e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -1.45587e+01 1.94872e-04 DD step 110524999 load imb.: force 20.7% Step Time Lambda 110525000 2210500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16356e+03 1.18791e+04 1.96164e+01 6.07982e+01 -8.88558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40333e+04 -1.50865e+04 -1.22853e+05 3.06286e+04 -9.22239e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -1.23149e+02 1.96611e-04 DD step 110529999 load imb.: force 23.4% Step Time Lambda 110530000 2210600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92318e+03 1.18274e+04 1.55321e+01 4.46480e+01 -8.92207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39649e+04 -1.49278e+04 -1.23303e+05 3.08425e+04 -9.24602e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 5.59407e+00 1.93461e-04 DD step 110534999 load imb.: force 21.9% Step Time Lambda 110535000 2210700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86196e+03 1.20752e+04 1.45190e+01 5.27963e+01 -8.88074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45887e+04 -1.49667e+04 -1.23358e+05 3.07867e+04 -9.25716e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 4.16033e+01 1.92061e-04 DD step 110539999 load imb.: force 22.0% Step Time Lambda 110540000 2210800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02534e+03 1.17923e+04 1.37997e+01 5.07369e+01 -8.95434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30952e+04 -1.49213e+04 -1.22678e+05 3.07198e+04 -9.19580e+04 Temperature Pressure (bar) Constr. rmsd 3.00873e+02 7.64435e+01 1.90120e-04 DD step 110544999 load imb.: force 27.0% Step Time Lambda 110545000 2210900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07956e+03 1.20276e+04 2.24862e+01 5.93739e+01 -8.92488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45876e+04 -1.50947e+04 -1.23742e+05 3.03255e+04 -9.34166e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 -4.05655e+01 1.91162e-04 DD step 110549999 load imb.: force 23.0% Step Time Lambda 110550000 2211000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10859e+03 1.18944e+04 2.46460e+01 7.18897e+01 -8.94889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44018e+04 -1.51367e+04 -1.23928e+05 3.07712e+04 -9.31566e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 1.55714e+01 1.97347e-04 DD step 110554999 load imb.: force 26.1% Step Time Lambda 110555000 2211100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85463e+03 1.20707e+04 2.02155e+01 4.77861e+01 -8.95269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43905e+04 -1.51812e+04 -1.24105e+05 3.04265e+04 -9.36789e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 3.46687e+01 1.95246e-04 DD step 110559999 load imb.: force 22.9% Step Time Lambda 110560000 2211200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22434e+03 1.20721e+04 2.24413e+01 6.37981e+01 -8.92123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37740e+04 -1.51731e+04 -1.22777e+05 3.04089e+04 -9.23679e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 -1.19471e+01 1.96619e-04 DD step 110564999 load imb.: force 22.2% Step Time Lambda 110565000 2211300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23160e+03 1.19466e+04 3.02391e+01 5.03389e+01 -8.98207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40876e+04 -1.49623e+04 -1.23612e+05 3.07065e+04 -9.29052e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 7.14484e+01 1.92114e-04 DD step 110569999 load imb.: force 24.1% Step Time Lambda 110570000 2211400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86769e+03 1.17374e+04 2.18941e+01 4.54508e+01 -8.91793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38013e+04 -1.48372e+04 -1.23145e+05 3.07205e+04 -9.24249e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 7.67831e+01 2.09797e-04 DD step 110574999 load imb.: force 21.9% Step Time Lambda 110575000 2211500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16154e+03 1.16110e+04 1.16235e+01 5.85742e+01 -8.93700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32858e+04 -1.49146e+04 -1.22728e+05 3.10175e+04 -9.17102e+04 Temperature Pressure (bar) Constr. rmsd 3.03789e+02 -4.12841e+01 1.93144e-04 DD step 110579999 load imb.: force 23.8% Step Time Lambda 110580000 2211600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90678e+03 1.19133e+04 1.84724e+01 5.13431e+01 -8.91741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40833e+04 -1.50088e+04 -1.23376e+05 3.06126e+04 -9.27636e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 3.94221e+01 1.97748e-04 DD step 110584999 load imb.: force 21.6% Step Time Lambda 110585000 2211700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10827e+03 1.18449e+04 3.02243e+01 4.30568e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34277e+04 -1.50655e+04 -1.22753e+05 3.05439e+04 -9.22096e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -8.39887e+01 1.90512e-04 DD step 110589999 load imb.: force 22.4% Step Time Lambda 110590000 2211800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96524e+03 1.17895e+04 4.37144e+01 4.72374e+01 -8.91190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36553e+04 -1.48579e+04 -1.22786e+05 3.06211e+04 -9.21653e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 2.60821e+01 2.09344e-04 DD step 110594999 load imb.: force 23.0% Step Time Lambda 110595000 2211900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05614e+03 1.20945e+04 1.24999e+01 5.88796e+01 -8.94371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44646e+04 -1.51059e+04 -1.23786e+05 3.03413e+04 -9.34442e+04 Temperature Pressure (bar) Constr. rmsd 2.97166e+02 8.56744e+01 1.92933e-04 DD step 110599999 load imb.: force 22.8% Step Time Lambda 110600000 2212000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06870e+03 1.21124e+04 3.09123e+01 6.19538e+01 -8.86937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43597e+04 -1.51729e+04 -1.22952e+05 3.03099e+04 -9.26425e+04 Temperature Pressure (bar) Constr. rmsd 2.96858e+02 -7.43980e+01 1.95131e-04 DD step 110604999 load imb.: force 22.1% Step Time Lambda 110605000 2212100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93820e+03 1.19255e+04 1.09463e+01 4.73542e+01 -8.88282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41345e+04 -1.49669e+04 -1.23008e+05 3.02496e+04 -9.27580e+04 Temperature Pressure (bar) Constr. rmsd 2.96268e+02 1.01117e+02 2.08106e-04 DD step 110609999 load imb.: force 22.6% Step Time Lambda 110610000 2212200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98274e+03 1.17904e+04 1.40188e+01 5.48033e+01 -8.95201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36027e+04 -1.49632e+04 -1.23244e+05 3.09905e+04 -9.22535e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 -5.85302e+01 2.06557e-04 DD step 110614999 load imb.: force 27.2% Step Time Lambda 110615000 2212300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93186e+03 1.18749e+04 1.15515e+01 7.49288e+01 -8.97613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43078e+04 -1.50939e+04 -1.24270e+05 3.13158e+04 -9.29539e+04 Temperature Pressure (bar) Constr. rmsd 3.06710e+02 -2.54663e+00 1.90310e-04 DD step 110619999 load imb.: force 19.3% Step Time Lambda 110620000 2212400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98540e+03 1.19504e+04 8.05866e+00 7.86415e+01 -8.91801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44781e+04 -1.51286e+04 -1.23764e+05 3.08164e+04 -9.29479e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 -2.22908e+01 1.91974e-04 DD step 110624999 load imb.: force 24.3% Step Time Lambda 110625000 2212500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20307e+03 1.18954e+04 2.48675e+01 5.05457e+01 -8.91952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44138e+04 -1.50247e+04 -1.23460e+05 3.07554e+04 -9.27044e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -6.71131e+01 1.93592e-04 DD step 110629999 load imb.: force 20.1% Step Time Lambda 110630000 2212600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15056e+03 1.20328e+04 1.66597e+01 4.92635e+01 -8.93850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42119e+04 -1.51486e+04 -1.23496e+05 3.04372e+04 -9.30590e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 5.06354e+01 1.96787e-04 Writing checkpoint, step 110632030 at Sat Apr 4 13:54:02 2015 DD step 110634999 load imb.: force 23.3% Step Time Lambda 110635000 2212700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27677e+03 1.20273e+04 7.84281e+00 5.63664e+01 -8.89378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41076e+04 -1.52220e+04 -1.22899e+05 3.05405e+04 -9.23586e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 -3.37655e+01 2.08119e-04 DD step 110639999 load imb.: force 22.0% Step Time Lambda 110640000 2212800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23997e+03 1.19984e+04 1.61759e+01 7.64272e+01 -8.90499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37340e+04 -1.50957e+04 -1.22549e+05 3.09774e+04 -9.15712e+04 Temperature Pressure (bar) Constr. rmsd 3.03396e+02 1.13359e+01 1.99938e-04 DD step 110644999 load imb.: force 22.7% Step Time Lambda 110645000 2212900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09907e+03 1.19451e+04 1.98571e+01 5.45964e+01 -8.92938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38495e+04 -1.49980e+04 -1.23023e+05 3.04781e+04 -9.25446e+04 Temperature Pressure (bar) Constr. rmsd 2.98506e+02 -2.82973e+01 1.89496e-04 DD step 110649999 load imb.: force 24.8% Step Time Lambda 110650000 2213000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13482e+03 1.16631e+04 1.96413e+01 4.46220e+01 -8.95660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29581e+04 -1.49809e+04 -1.22643e+05 3.01780e+04 -9.24648e+04 Temperature Pressure (bar) Constr. rmsd 2.95567e+02 2.02697e+01 1.91507e-04 DD step 110654999 load imb.: force 22.9% Step Time Lambda 110655000 2213100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34211e+03 1.16777e+04 9.81964e+00 7.30670e+01 -8.97102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37457e+04 -1.50014e+04 -1.23355e+05 3.02173e+04 -9.31372e+04 Temperature Pressure (bar) Constr. rmsd 2.95952e+02 3.56148e+01 1.88608e-04 DD step 110659999 load imb.: force 25.0% Step Time Lambda 110660000 2213200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00670e+03 1.16477e+04 1.21002e+01 4.08365e+01 -8.90481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37007e+04 -1.49460e+04 -1.22987e+05 3.02695e+04 -9.27180e+04 Temperature Pressure (bar) Constr. rmsd 2.96462e+02 8.03277e+01 1.86200e-04 DD step 110664999 load imb.: force 23.6% Step Time Lambda 110665000 2213300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11653e+03 1.16249e+04 1.57132e+01 4.19635e+01 -8.93698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37025e+04 -1.50268e+04 -1.23300e+05 3.07473e+04 -9.25527e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 -3.97296e+01 1.96340e-04 DD step 110669999 load imb.: force 21.9% Step Time Lambda 110670000 2213400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93252e+03 1.18448e+04 2.01815e+01 6.01125e+01 -8.89143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37766e+04 -1.50198e+04 -1.22853e+05 3.08213e+04 -9.20318e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 -4.52034e+01 1.95054e-04 DD step 110674999 load imb.: force 20.8% Step Time Lambda 110675000 2213500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97420e+03 1.17240e+04 2.29591e+01 4.80596e+01 -8.87048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40221e+04 -1.49333e+04 -1.22891e+05 3.06653e+04 -9.22257e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 4.10812e+01 2.00992e-04 DD step 110679999 load imb.: force 21.2% Step Time Lambda 110680000 2213600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04619e+03 1.18411e+04 2.31924e+01 6.44282e+01 -9.01338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45648e+04 -1.49897e+04 -1.24713e+05 2.99960e+04 -9.47174e+04 Temperature Pressure (bar) Constr. rmsd 2.93784e+02 4.52969e+00 1.95809e-04 DD step 110684999 load imb.: force 22.3% Step Time Lambda 110685000 2213700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07965e+03 1.22429e+04 9.78907e+00 7.84362e+01 -8.91090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44827e+04 -1.52429e+04 -1.23424e+05 3.06853e+04 -9.27384e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -3.18140e+01 1.96332e-04 DD step 110689999 load imb.: force 25.0% Step Time Lambda 110690000 2213800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04459e+03 1.17083e+04 8.15980e+00 4.61269e+01 -8.91904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40742e+04 -1.49895e+04 -1.23447e+05 3.08246e+04 -9.26223e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 9.06697e+01 2.04866e-04 DD step 110694999 load imb.: force 22.9% Step Time Lambda 110695000 2213900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09547e+03 1.22391e+04 1.78122e+01 6.31531e+01 -8.94534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39843e+04 -1.51976e+04 -1.23220e+05 3.02302e+04 -9.29896e+04 Temperature Pressure (bar) Constr. rmsd 2.96078e+02 -1.38617e+02 1.91868e-04 DD step 110699999 load imb.: force 29.2% Step Time Lambda 110700000 2214000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06199e+03 1.19276e+04 1.36672e+01 5.22527e+01 -8.93301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37072e+04 -1.49753e+04 -1.22957e+05 3.07109e+04 -9.22463e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 -5.18652e+01 2.05640e-04 DD step 110704999 load imb.: force 21.2% Step Time Lambda 110705000 2214100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93728e+03 1.17562e+04 1.24135e+01 4.46217e+01 -8.95124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37858e+04 -1.49175e+04 -1.23465e+05 3.01589e+04 -9.33062e+04 Temperature Pressure (bar) Constr. rmsd 2.95380e+02 -9.28068e+01 1.90394e-04 DD step 110709999 load imb.: force 21.2% Step Time Lambda 110710000 2214200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03614e+03 1.18096e+04 3.46887e+01 5.28995e+01 -8.89690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41284e+04 -1.50398e+04 -1.23204e+05 3.06384e+04 -9.25654e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 -5.41047e+01 1.88029e-04 DD step 110714999 load imb.: force 25.1% Step Time Lambda 110715000 2214300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08291e+03 1.19316e+04 2.92166e+01 6.63076e+01 -8.93854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35560e+04 -1.49890e+04 -1.22820e+05 3.05491e+04 -9.22711e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -3.68628e+01 2.11878e-04 DD step 110719999 load imb.: force 22.5% Step Time Lambda 110720000 2214400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10179e+03 1.20662e+04 1.50008e+01 5.58789e+01 -8.99230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35876e+04 -1.50342e+04 -1.23306e+05 3.09390e+04 -9.23668e+04 Temperature Pressure (bar) Constr. rmsd 3.03020e+02 2.64312e+01 2.11712e-04 DD step 110724999 load imb.: force 19.9% Step Time Lambda 110725000 2214500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92722e+03 1.18698e+04 1.74210e+01 6.55189e+01 -8.94135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37887e+04 -1.48755e+04 -1.23198e+05 3.09661e+04 -9.22316e+04 Temperature Pressure (bar) Constr. rmsd 3.03286e+02 -6.75983e+01 1.96145e-04 DD step 110729999 load imb.: force 21.0% Step Time Lambda 110730000 2214600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00119e+03 1.16610e+04 1.75634e+01 5.07779e+01 -8.93016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36159e+04 -1.50323e+04 -1.23219e+05 3.03689e+04 -9.28504e+04 Temperature Pressure (bar) Constr. rmsd 2.97437e+02 7.39823e+01 2.03973e-04 DD step 110734999 load imb.: force 22.8% Step Time Lambda 110735000 2214700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10145e+03 1.19634e+04 2.96958e+01 3.90778e+01 -8.92432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44762e+04 -1.49991e+04 -1.23585e+05 3.04464e+04 -9.31385e+04 Temperature Pressure (bar) Constr. rmsd 2.98195e+02 1.14934e+02 2.05764e-04 DD step 110739999 load imb.: force 20.8% Step Time Lambda 110740000 2214800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95475e+03 1.21504e+04 1.36222e+01 6.56776e+01 -8.97519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40760e+04 -1.52243e+04 -1.23868e+05 3.07846e+04 -9.30833e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 2.86485e+01 2.00107e-04 DD step 110744999 load imb.: force 24.5% Step Time Lambda 110745000 2214900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98706e+03 1.19643e+04 2.15163e+01 4.33723e+01 -8.90812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40213e+04 -1.52234e+04 -1.23310e+05 3.07380e+04 -9.25717e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 -3.47989e+01 1.99293e-04 DD step 110749999 load imb.: force 26.3% Step Time Lambda 110750000 2215000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87830e+03 1.18381e+04 2.41361e+01 5.34294e+01 -8.92324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38733e+04 -1.48983e+04 -1.23210e+05 3.06188e+04 -9.25911e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 -1.22675e+01 2.00056e-04 DD step 110754999 load imb.: force 21.8% Step Time Lambda 110755000 2215100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03425e+03 1.18723e+04 1.98482e+01 4.32642e+01 -8.94306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37823e+04 -1.49303e+04 -1.23174e+05 3.00423e+04 -9.31312e+04 Temperature Pressure (bar) Constr. rmsd 2.94238e+02 -2.58520e+01 1.86739e-04 DD step 110759999 load imb.: force 26.4% Step Time Lambda 110760000 2215200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07462e+03 1.19825e+04 1.80240e+01 5.18380e+01 -8.94057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35146e+04 -1.49551e+04 -1.22748e+05 3.07641e+04 -9.19842e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -1.01630e+02 2.02181e-04 DD step 110764999 load imb.: force 22.4% Step Time Lambda 110765000 2215300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04802e+03 1.19313e+04 1.74055e+01 4.99592e+01 -8.93285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35173e+04 -1.49943e+04 -1.22793e+05 3.04750e+04 -9.23184e+04 Temperature Pressure (bar) Constr. rmsd 2.98476e+02 -4.14220e+00 2.02062e-04 DD step 110769999 load imb.: force 25.7% Step Time Lambda 110770000 2215400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97867e+03 1.19984e+04 1.56340e+01 5.45048e+01 -8.91978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41985e+04 -1.51299e+04 -1.23479e+05 3.09424e+04 -9.25365e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 -4.58401e+01 2.03752e-04 DD step 110774999 load imb.: force 23.5% Step Time Lambda 110775000 2215500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03485e+03 1.18910e+04 2.06969e+01 6.91303e+01 -8.94896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.50213e+04 -1.23484e+05 3.10613e+04 -9.24229e+04 Temperature Pressure (bar) Constr. rmsd 3.04218e+02 -2.04536e+01 2.04482e-04 DD step 110779999 load imb.: force 22.2% Step Time Lambda 110780000 2215600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11695e+03 1.19103e+04 1.40508e+01 4.27929e+01 -8.95851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34360e+04 -1.49975e+04 -1.22935e+05 3.04537e+04 -9.24808e+04 Temperature Pressure (bar) Constr. rmsd 2.98267e+02 5.76525e+01 1.94843e-04 DD step 110784999 load imb.: force 22.8% Step Time Lambda 110785000 2215700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09132e+03 1.18551e+04 1.23360e+01 6.88158e+01 -8.94256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37561e+04 -1.51959e+04 -1.23350e+05 3.07885e+04 -9.25615e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 2.74287e+01 1.99813e-04 DD step 110789999 load imb.: force 21.9% Step Time Lambda 110790000 2215800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02717e+03 1.18441e+04 1.36718e+01 6.53432e+01 -8.94028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38958e+04 -1.50191e+04 -1.23367e+05 3.08343e+04 -9.25330e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 9.84802e+01 2.01756e-04 DD step 110794999 load imb.: force 25.9% Step Time Lambda 110795000 2215900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17048e+03 1.21815e+04 1.07743e+01 6.47071e+01 -8.85725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43967e+04 -1.52833e+04 -1.22825e+05 3.05471e+04 -9.22779e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -2.01028e+01 1.88682e-04 DD step 110799999 load imb.: force 23.1% Step Time Lambda 110800000 2216000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96134e+03 1.18879e+04 1.50757e+01 6.94432e+01 -8.90942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36719e+04 -1.50015e+04 -1.22834e+05 3.02992e+04 -9.25347e+04 Temperature Pressure (bar) Constr. rmsd 2.96753e+02 4.17069e+01 1.91226e-04 DD step 110804999 load imb.: force 21.2% Step Time Lambda 110805000 2216100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20785e+03 1.20137e+04 2.10632e+01 5.23882e+01 -8.94015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42182e+04 -1.52322e+04 -1.23557e+05 3.03743e+04 -9.31825e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 -7.93173e+00 2.02382e-04 DD step 110809999 load imb.: force 25.3% Step Time Lambda 110810000 2216200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82741e+03 1.19915e+04 1.30982e+01 7.72252e+01 -8.90248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44467e+04 -1.49250e+04 -1.23487e+05 3.09345e+04 -9.25528e+04 Temperature Pressure (bar) Constr. rmsd 3.02975e+02 5.02124e+01 2.00357e-04 DD step 110814999 load imb.: force 23.2% Step Time Lambda 110815000 2216300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04761e+03 1.17514e+04 2.79322e+01 6.67845e+01 -8.89702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38493e+04 -1.49525e+04 -1.22878e+05 3.08587e+04 -9.20196e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 -2.50298e+01 1.86656e-04 DD step 110819999 load imb.: force 22.6% Step Time Lambda 110820000 2216400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12398e+03 1.21978e+04 1.23248e+01 5.20960e+01 -8.87893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48858e+04 -1.53121e+04 -1.23601e+05 3.06021e+04 -9.29989e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 -4.14529e+01 2.03096e-04 DD step 110824999 load imb.: force 23.9% Step Time Lambda 110825000 2216500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90680e+03 1.18227e+04 9.61970e+00 5.32301e+01 -8.94412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36447e+04 -1.49363e+04 -1.23230e+05 3.05974e+04 -9.26325e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 1.01603e+02 2.00556e-04 DD step 110829999 load imb.: force 23.4% Step Time Lambda 110830000 2216600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98306e+03 1.19142e+04 1.75587e+01 5.42930e+01 -8.89904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42098e+04 -1.50303e+04 -1.23261e+05 3.07114e+04 -9.25499e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -7.39444e+01 1.93683e-04 DD step 110834999 load imb.: force 22.3% Step Time Lambda 110835000 2216700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03889e+03 1.20399e+04 1.48580e+01 5.87823e+01 -8.92371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42907e+04 -1.51105e+04 -1.23486e+05 3.08107e+04 -9.26751e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -2.16551e+01 2.08827e-04 DD step 110839999 load imb.: force 22.5% Step Time Lambda 110840000 2216800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19329e+03 1.18996e+04 1.67740e+01 6.17985e+01 -8.89778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37957e+04 -1.50581e+04 -1.22660e+05 3.06201e+04 -9.20400e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 -6.18732e+01 2.04502e-04 DD step 110844999 load imb.: force 19.5% Step Time Lambda 110845000 2216900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01136e+03 1.20794e+04 1.37178e+01 7.06465e+01 -8.86035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41169e+04 -1.51169e+04 -1.22662e+05 3.04530e+04 -9.22091e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 -7.41029e+01 1.98471e-04 DD step 110849999 load imb.: force 25.5% Step Time Lambda 110850000 2217000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07068e+03 1.19299e+04 2.28429e+01 6.06891e+01 -8.89676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43514e+04 -1.50892e+04 -1.23324e+05 3.09775e+04 -9.23466e+04 Temperature Pressure (bar) Constr. rmsd 3.03397e+02 2.42523e+00 2.01460e-04 DD step 110854999 load imb.: force 23.8% Step Time Lambda 110855000 2217100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10599e+03 1.17492e+04 1.59255e+01 9.40582e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38566e+04 -1.49789e+04 -1.23266e+05 3.11291e+04 -9.21367e+04 Temperature Pressure (bar) Constr. rmsd 3.04882e+02 7.52983e+01 1.90110e-04 DD step 110859999 load imb.: force 23.0% Step Time Lambda 110860000 2217200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29752e+03 1.19910e+04 1.33392e+01 4.11528e+01 -8.91110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44032e+04 -1.51624e+04 -1.23334e+05 3.06410e+04 -9.26925e+04 Temperature Pressure (bar) Constr. rmsd 3.00101e+02 1.74988e+01 2.03741e-04 DD step 110864999 load imb.: force 24.2% Step Time Lambda 110865000 2217300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04658e+03 1.19220e+04 2.29143e+01 5.39609e+01 -8.94855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47970e+04 -1.50160e+04 -1.24253e+05 3.11025e+04 -9.31506e+04 Temperature Pressure (bar) Constr. rmsd 3.04621e+02 3.81767e+00 1.94315e-04 DD step 110869999 load imb.: force 22.1% Step Time Lambda 110870000 2217400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06944e+03 1.19076e+04 1.91109e+01 8.24764e+01 -8.94125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42805e+04 -1.50619e+04 -1.23676e+05 3.07821e+04 -9.28942e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 3.43424e+01 1.99348e-04 DD step 110874999 load imb.: force 22.7% Step Time Lambda 110875000 2217500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07228e+03 1.17157e+04 2.78269e+01 6.23262e+01 -8.91637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43065e+04 -1.50356e+04 -1.23628e+05 3.08151e+04 -9.28125e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 1.78896e+01 2.02342e-04 DD step 110879999 load imb.: force 23.7% Step Time Lambda 110880000 2217600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14788e+03 1.19819e+04 1.38345e+01 7.87357e+01 -8.92829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42268e+04 -1.51155e+04 -1.23403e+05 3.11220e+04 -9.22808e+04 Temperature Pressure (bar) Constr. rmsd 3.04813e+02 -1.05114e+01 2.08970e-04 DD step 110884999 load imb.: force 25.5% Step Time Lambda 110885000 2217700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07267e+03 1.20654e+04 2.10049e+01 7.53663e+01 -8.90281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47269e+04 -1.50571e+04 -1.23578e+05 3.09952e+04 -9.25826e+04 Temperature Pressure (bar) Constr. rmsd 3.03570e+02 4.01538e+01 1.96225e-04 DD step 110889999 load imb.: force 23.6% Step Time Lambda 110890000 2217800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09501e+03 1.19601e+04 1.39052e+01 5.03419e+01 -8.88973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39622e+04 -1.50498e+04 -1.22790e+05 3.05828e+04 -9.22071e+04 Temperature Pressure (bar) Constr. rmsd 2.99532e+02 -9.20536e+01 1.88607e-04 DD step 110894999 load imb.: force 22.0% Step Time Lambda 110895000 2217900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18390e+03 1.19962e+04 2.45912e+01 6.66535e+01 -8.91666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41973e+04 -1.50477e+04 -1.23140e+05 3.05732e+04 -9.25670e+04 Temperature Pressure (bar) Constr. rmsd 2.99438e+02 -6.11076e+01 1.99459e-04 DD step 110899999 load imb.: force 23.0% Step Time Lambda 110900000 2218000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96204e+03 1.20597e+04 1.23864e+01 4.70536e+01 -8.88553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43494e+04 -1.50144e+04 -1.23138e+05 3.06283e+04 -9.25095e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 1.77723e+01 2.00636e-04 DD step 110904999 load imb.: force 24.7% Step Time Lambda 110905000 2218100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01885e+03 1.19827e+04 1.84452e+01 6.54205e+01 -8.90263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40520e+04 -1.50674e+04 -1.23060e+05 3.04652e+04 -9.25950e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 -8.64114e+01 2.09200e-04 DD step 110909999 load imb.: force 25.5% Step Time Lambda 110910000 2218200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03097e+03 1.18961e+04 1.49624e+01 4.94874e+01 -8.83083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.50658e+04 -1.22744e+05 3.08799e+04 -9.18645e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 4.88918e+01 2.00283e-04 DD step 110914999 load imb.: force 19.6% Step Time Lambda 110915000 2218300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08169e+03 1.17561e+04 1.72434e+01 3.93932e+01 -8.93091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39109e+04 -1.50492e+04 -1.23375e+05 3.03945e+04 -9.29803e+04 Temperature Pressure (bar) Constr. rmsd 2.97687e+02 2.18242e+01 1.97762e-04 DD step 110919999 load imb.: force 23.4% Step Time Lambda 110920000 2218400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12199e+03 1.20906e+04 1.31605e+01 7.02281e+01 -8.88871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49194e+04 -1.52291e+04 -1.23740e+05 3.04513e+04 -9.32884e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 -8.32429e+00 1.83983e-04 DD step 110924999 load imb.: force 22.5% Step Time Lambda 110925000 2218500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95452e+03 1.21220e+04 1.89884e+01 5.60928e+01 -8.89382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47313e+04 -1.51784e+04 -1.23696e+05 3.07940e+04 -9.29024e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 -4.65781e+01 1.85269e-04 DD step 110929999 load imb.: force 23.2% Step Time Lambda 110930000 2218600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96603e+03 1.18322e+04 1.70677e+01 4.23672e+01 -8.88440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40011e+04 -1.50125e+04 -1.23000e+05 3.06281e+04 -9.23719e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 9.57342e+00 2.02923e-04 DD step 110934999 load imb.: force 23.0% Step Time Lambda 110935000 2218700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02925e+03 1.19888e+04 1.21085e+01 6.91861e+01 -8.88605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46262e+04 -1.51977e+04 -1.23585e+05 3.05074e+04 -9.30777e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 -1.99596e+01 1.98592e-04 DD step 110939999 load imb.: force 20.9% Step Time Lambda 110940000 2218800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10179e+03 1.18362e+04 1.52522e+01 5.39534e+01 -8.95993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39017e+04 -1.50224e+04 -1.23516e+05 3.08931e+04 -9.26231e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 -1.68518e+01 2.04445e-04 DD step 110944999 load imb.: force 25.9% Step Time Lambda 110945000 2218900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15566e+03 1.17768e+04 9.86286e+00 6.59625e+01 -8.88185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36792e+04 -1.50043e+04 -1.22494e+05 3.10257e+04 -9.14680e+04 Temperature Pressure (bar) Constr. rmsd 3.03869e+02 -9.68497e+00 2.05467e-04 DD step 110949999 load imb.: force 23.1% Step Time Lambda 110950000 2219000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16611e+03 1.19707e+04 7.61233e+00 5.64841e+01 -8.93576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40596e+04 -1.50602e+04 -1.23277e+05 3.04059e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 6.53327e+00 2.08349e-04 DD step 110954999 load imb.: force 28.6% Step Time Lambda 110955000 2219100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88718e+03 1.18293e+04 1.60089e+01 5.87142e+01 -8.90151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39645e+04 -1.50392e+04 -1.23228e+05 3.02137e+04 -9.30139e+04 Temperature Pressure (bar) Constr. rmsd 2.95917e+02 -3.36940e+01 1.89112e-04 DD step 110959999 load imb.: force 23.2% Step Time Lambda 110960000 2219200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17786e+03 1.19453e+04 2.11479e+01 6.57230e+01 -8.95506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37893e+04 -1.51377e+04 -1.23268e+05 3.08902e+04 -9.23773e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 -1.91324e+00 1.99309e-04 DD step 110964999 load imb.: force 28.7% Step Time Lambda 110965000 2219300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17917e+03 1.17987e+04 1.50330e+01 5.83485e+01 -8.99318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37101e+04 -1.49597e+04 -1.23550e+05 3.02480e+04 -9.33024e+04 Temperature Pressure (bar) Constr. rmsd 2.96252e+02 1.73475e+00 2.01617e-04 DD step 110969999 load imb.: force 21.0% Step Time Lambda 110970000 2219400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94410e+03 1.19254e+04 2.65925e+01 6.09451e+01 -8.92724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38760e+04 -1.50659e+04 -1.23257e+05 3.09428e+04 -9.23146e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 -1.01021e+01 1.94414e-04 DD step 110974999 load imb.: force 26.2% Step Time Lambda 110975000 2219500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02105e+03 1.19876e+04 4.03150e+01 4.74900e+01 -8.93210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40813e+04 -1.51340e+04 -1.23440e+05 3.10264e+04 -9.24134e+04 Temperature Pressure (bar) Constr. rmsd 3.03875e+02 4.59875e+01 2.14658e-04 DD step 110979999 load imb.: force 23.6% Step Time Lambda 110980000 2219600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95729e+03 1.19676e+04 1.80812e+01 4.15510e+01 -8.89273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37378e+04 -1.50020e+04 -1.22683e+05 3.09155e+04 -9.17670e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 -1.11564e+01 1.91237e-04 DD step 110984999 load imb.: force 27.7% Step Time Lambda 110985000 2219700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19459e+03 1.16915e+04 1.53701e+01 3.84682e+01 -8.96313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40637e+04 -1.50862e+04 -1.23841e+05 3.06950e+04 -9.31463e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 -4.48491e+01 1.97029e-04 DD step 110989999 load imb.: force 24.5% Step Time Lambda 110990000 2219800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25010e+03 1.18122e+04 8.54449e+00 5.31725e+01 -8.95271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38849e+04 -1.51063e+04 -1.23394e+05 3.09098e+04 -9.24845e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 -8.35357e+01 2.06356e-04 DD step 110994999 load imb.: force 20.5% Step Time Lambda 110995000 2219900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13443e+03 1.19227e+04 1.24542e+01 5.99318e+01 -8.96712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45144e+04 -1.51342e+04 -1.24190e+05 3.06963e+04 -9.34939e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 -8.40564e+01 1.97362e-04 DD step 110999999 load imb.: force 20.4% Step Time Lambda 111000000 2220000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33249e+03 1.20792e+04 2.37659e+01 5.10688e+01 -8.98661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35582e+04 -1.50954e+04 -1.23033e+05 3.05368e+04 -9.24964e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 4.55549e+01 2.07633e-04 DD step 111004999 load imb.: force 26.8% Step Time Lambda 111005000 2220100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92495e+03 1.17520e+04 1.24041e+01 4.09271e+01 -8.89346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36770e+04 -1.48724e+04 -1.22754e+05 3.08631e+04 -9.18907e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 -3.39184e+01 1.92639e-04 DD step 111009999 load imb.: force 26.0% Step Time Lambda 111010000 2220200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10049e+03 1.19421e+04 1.56511e+01 6.98089e+01 -8.92089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42452e+04 -1.50272e+04 -1.23353e+05 3.07220e+04 -9.26312e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 1.05337e+01 1.94604e-04 DD step 111014999 load imb.: force 26.2% Step Time Lambda 111015000 2220300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79023e+03 1.18850e+04 2.53715e+01 6.46909e+01 -8.95200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35766e+04 -1.50771e+04 -1.23408e+05 3.00911e+04 -9.33173e+04 Temperature Pressure (bar) Constr. rmsd 2.94716e+02 -2.00907e+01 2.00608e-04 DD step 111019999 load imb.: force 22.2% Step Time Lambda 111020000 2220400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78039e+03 1.20160e+04 2.86279e+01 4.33529e+01 -8.89225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.50830e+04 -1.23554e+05 3.08696e+04 -9.26839e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 -3.73639e+01 2.17255e-04 DD step 111024999 load imb.: force 23.3% Step Time Lambda 111025000 2220500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99925e+03 1.18528e+04 1.32650e+01 6.56266e+01 -8.92821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40899e+04 -1.49622e+04 -1.23403e+05 3.10317e+04 -9.23716e+04 Temperature Pressure (bar) Constr. rmsd 3.03928e+02 7.37005e+01 2.00786e-04 DD step 111029999 load imb.: force 24.4% Step Time Lambda 111030000 2220600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18330e+03 1.19400e+04 2.32439e+01 5.16777e+01 -8.97266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40860e+04 -1.51242e+04 -1.23739e+05 3.13091e+04 -9.24295e+04 Temperature Pressure (bar) Constr. rmsd 3.06645e+02 -3.04333e+01 2.08378e-04 DD step 111034999 load imb.: force 28.2% Step Time Lambda 111035000 2220700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10645e+03 1.18561e+04 1.78686e+01 6.11983e+01 -8.89248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36408e+04 -1.51348e+04 -1.22659e+05 3.05303e+04 -9.21284e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -4.29731e+01 1.89190e-04 DD step 111039999 load imb.: force 27.0% Step Time Lambda 111040000 2220800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21950e+03 1.16935e+04 1.48642e+01 4.86100e+01 -8.90236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39255e+04 -1.49881e+04 -1.22961e+05 3.08245e+04 -9.21362e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 7.48143e+01 1.89130e-04 DD step 111044999 load imb.: force 20.8% Step Time Lambda 111045000 2220900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15107e+03 1.19957e+04 2.99343e+01 5.58380e+01 -8.98975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38181e+04 -1.51484e+04 -1.23631e+05 3.06643e+04 -9.29671e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 -9.95317e+01 2.10326e-04 DD step 111049999 load imb.: force 22.7% Step Time Lambda 111050000 2221000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98461e+03 1.19182e+04 1.51374e+01 5.62847e+01 -8.91329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38254e+04 -1.50910e+04 -1.23075e+05 3.06009e+04 -9.24741e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 -5.98413e+01 2.07686e-04 DD step 111054999 load imb.: force 20.7% Step Time Lambda 111055000 2221100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08365e+03 1.20886e+04 2.00540e+01 7.23073e+01 -8.90516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42056e+04 -1.51898e+04 -1.23182e+05 3.07427e+04 -9.24397e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 1.20094e+02 1.86990e-04 DD step 111059999 load imb.: force 25.1% Step Time Lambda 111060000 2221200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94177e+03 1.21498e+04 2.23582e+01 6.81282e+01 -8.95685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39755e+04 -1.51323e+04 -1.23494e+05 3.05542e+04 -9.29400e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 -3.97896e+01 1.92388e-04 DD step 111064999 load imb.: force 20.4% Step Time Lambda 111065000 2221300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08990e+03 1.19914e+04 2.21537e+01 4.20962e+01 -8.90290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.51734e+04 -1.23630e+05 3.02922e+04 -9.33375e+04 Temperature Pressure (bar) Constr. rmsd 2.96685e+02 -1.87771e+01 1.93992e-04 DD step 111069999 load imb.: force 21.9% Step Time Lambda 111070000 2221400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99568e+03 1.17216e+04 1.51137e+01 5.62990e+01 -8.95518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.49621e+04 -1.23607e+05 3.07289e+04 -9.28785e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 1.25477e+01 1.93101e-04 DD step 111074999 load imb.: force 24.7% Step Time Lambda 111075000 2221500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07360e+03 1.18676e+04 2.61192e+01 4.02555e+01 -8.93808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40375e+04 -1.52287e+04 -1.23639e+05 3.09335e+04 -9.27059e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 9.92824e+01 1.93656e-04 DD step 111079999 load imb.: force 20.9% Step Time Lambda 111080000 2221600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11611e+03 1.19200e+04 1.10849e+01 5.26721e+01 -8.92151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40411e+04 -1.50959e+04 -1.23252e+05 3.06071e+04 -9.26450e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 8.25811e+01 2.04952e-04 DD step 111084999 load imb.: force 25.0% Step Time Lambda 111085000 2221700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75600e+03 1.20095e+04 2.72117e+01 5.05329e+01 -8.98442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41759e+04 -1.48118e+04 -1.23989e+05 3.10763e+04 -9.29123e+04 Temperature Pressure (bar) Constr. rmsd 3.04365e+02 8.39348e+01 1.99464e-04 DD step 111089999 load imb.: force 22.7% Step Time Lambda 111090000 2221800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90516e+03 1.20265e+04 1.96359e+01 5.95834e+01 -8.89360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42582e+04 -1.51558e+04 -1.23339e+05 3.07393e+04 -9.25999e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 5.54639e+01 2.07743e-04 Writing checkpoint, step 111094975 at Sat Apr 4 14:09:02 2015 DD step 111094999 load imb.: force 20.7% Step Time Lambda 111095000 2221900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25590e+03 1.19234e+04 1.24848e+01 6.37470e+01 -8.90199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33323e+04 -1.51012e+04 -1.22198e+05 3.04108e+04 -9.17871e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 3.94798e+01 1.87136e-04 DD step 111099999 load imb.: force 22.3% Step Time Lambda 111100000 2222000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88349e+03 1.19964e+04 1.22949e+01 7.95090e+01 -8.94351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38732e+04 -1.50248e+04 -1.23361e+05 3.05583e+04 -9.28030e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 -8.26210e+01 2.02888e-04 DD step 111104999 load imb.: force 22.3% Step Time Lambda 111105000 2222100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04492e+03 1.19232e+04 2.06268e+01 4.70183e+01 -8.95850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39291e+04 -1.51034e+04 -1.23582e+05 3.03632e+04 -9.32185e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 -5.51946e+01 1.96223e-04 DD step 111109999 load imb.: force 24.1% Step Time Lambda 111110000 2222200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89561e+03 1.20112e+04 1.87497e+01 5.13572e+01 -8.96062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45241e+04 -1.50823e+04 -1.24236e+05 3.03617e+04 -9.38740e+04 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 -7.13801e+01 1.94482e-04 DD step 111114999 load imb.: force 22.9% Step Time Lambda 111115000 2222300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19197e+03 1.19367e+04 2.62597e+01 7.76649e+01 -8.90786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47539e+04 -1.51180e+04 -1.23718e+05 3.06009e+04 -9.31171e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 -2.46226e+01 1.82715e-04 DD step 111119999 load imb.: force 21.7% Step Time Lambda 111120000 2222400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13054e+03 1.20637e+04 1.36660e+01 4.00889e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42492e+04 -1.50295e+04 -1.23364e+05 3.06354e+04 -9.27290e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 3.67560e+01 1.99257e-04 DD step 111124999 load imb.: force 25.1% Step Time Lambda 111125000 2222500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16863e+03 1.20221e+04 1.91906e+01 4.81047e+01 -8.94054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43804e+04 -1.50913e+04 -1.23619e+05 3.04920e+04 -9.31270e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 -1.76463e+01 1.97592e-04 DD step 111129999 load imb.: force 22.4% Step Time Lambda 111130000 2222600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95854e+03 1.18491e+04 8.74363e+00 4.02117e+01 -8.89829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35773e+04 -1.49066e+04 -1.22610e+05 3.05391e+04 -9.20710e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -8.40670e+01 1.99062e-04 DD step 111134999 load imb.: force 22.6% Step Time Lambda 111135000 2222700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02856e+03 1.18956e+04 2.06161e+01 6.45594e+01 -8.94944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39857e+04 -1.51003e+04 -1.23571e+05 3.07478e+04 -9.28234e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 -9.20162e+01 1.88075e-04 DD step 111139999 load imb.: force 23.1% Step Time Lambda 111140000 2222800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92065e+03 1.20585e+04 1.94306e+01 4.37548e+01 -8.90250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44419e+04 -1.51128e+04 -1.23537e+05 3.08977e+04 -9.26395e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 2.96863e+01 2.05780e-04 DD step 111144999 load imb.: force 22.1% Step Time Lambda 111145000 2222900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98972e+03 1.17528e+04 1.22124e+01 5.53321e+01 -8.92686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34378e+04 -1.48692e+04 -1.22766e+05 3.13306e+04 -9.14350e+04 Temperature Pressure (bar) Constr. rmsd 3.06855e+02 -9.77349e+01 2.13173e-04 DD step 111149999 load imb.: force 21.8% Step Time Lambda 111150000 2223000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82070e+03 1.20442e+04 3.19261e+01 7.65084e+01 -8.91654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41259e+04 -1.50435e+04 -1.23361e+05 3.07457e+04 -9.26157e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -6.52520e+01 1.91039e-04 DD step 111154999 load imb.: force 23.1% Step Time Lambda 111155000 2223100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17901e+03 1.20163e+04 2.01620e+01 4.04163e+01 -8.97770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39686e+04 -1.50692e+04 -1.23559e+05 3.03401e+04 -9.32189e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 -1.25051e+02 2.02521e-04 DD step 111159999 load imb.: force 20.4% Step Time Lambda 111160000 2223200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26273e+03 1.18106e+04 2.80227e+01 5.54997e+01 -8.94531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41012e+04 -1.51178e+04 -1.23515e+05 3.02663e+04 -9.32491e+04 Temperature Pressure (bar) Constr. rmsd 2.96431e+02 3.57524e+01 1.97095e-04 DD step 111164999 load imb.: force 21.8% Step Time Lambda 111165000 2223300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21246e+03 1.21188e+04 2.26146e+01 7.38705e+01 -8.88375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44907e+04 -1.52919e+04 -1.23192e+05 3.07359e+04 -9.24565e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 4.56761e+01 1.99090e-04 DD step 111169999 load imb.: force 23.0% Step Time Lambda 111170000 2223400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77732e+03 1.20019e+04 3.43176e+01 6.04548e+01 -8.94383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39406e+04 -1.48524e+04 -1.23357e+05 3.02890e+04 -9.30683e+04 Temperature Pressure (bar) Constr. rmsd 2.96654e+02 -2.42730e+01 1.75123e-04 DD step 111174999 load imb.: force 21.2% Step Time Lambda 111175000 2223500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15598e+03 1.20427e+04 2.19365e+01 4.30112e+01 -8.89437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46910e+04 -1.51713e+04 -1.23542e+05 3.13503e+04 -9.21920e+04 Temperature Pressure (bar) Constr. rmsd 3.07049e+02 8.78394e+01 2.31176e-04 DD step 111179999 load imb.: force 25.1% Step Time Lambda 111180000 2223600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24438e+03 1.21235e+04 2.20729e+01 5.65174e+01 -8.94709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41982e+04 -1.51253e+04 -1.23348e+05 3.04106e+04 -9.29373e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 -1.13780e+02 1.94561e-04 DD step 111184999 load imb.: force 21.3% Step Time Lambda 111185000 2223700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04763e+03 1.18728e+04 2.40664e+01 6.88374e+01 -8.89787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42828e+04 -1.48849e+04 -1.23133e+05 3.08738e+04 -9.22593e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 8.94164e+01 1.92935e-04 DD step 111189999 load imb.: force 24.7% Step Time Lambda 111190000 2223800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01809e+03 1.17886e+04 1.81525e+01 7.54237e+01 -8.90841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30614e+04 -1.49394e+04 -1.22185e+05 3.03609e+04 -9.18238e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 -1.36663e+01 1.91721e-04 DD step 111194999 load imb.: force 21.9% Step Time Lambda 111195000 2223900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23950e+03 1.21343e+04 1.39574e+01 5.62302e+01 -8.95513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41679e+04 -1.51639e+04 -1.23439e+05 3.08307e+04 -9.26084e+04 Temperature Pressure (bar) Constr. rmsd 3.01959e+02 -5.01847e+01 2.01493e-04 DD step 111199999 load imb.: force 23.8% Step Time Lambda 111200000 2224000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01334e+03 1.19311e+04 9.01305e+00 8.28461e+01 -8.93807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40936e+04 -1.49161e+04 -1.23354e+05 3.02706e+04 -9.30834e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 8.90637e+01 1.82480e-04 DD step 111204999 load imb.: force 23.5% Step Time Lambda 111205000 2224100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05027e+03 1.18310e+04 1.40262e+01 6.73144e+01 -8.92349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39329e+04 -1.49754e+04 -1.23181e+05 3.05524e+04 -9.26283e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -1.89229e+01 1.91852e-04 DD step 111209999 load imb.: force 23.6% Step Time Lambda 111210000 2224200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85809e+03 1.17972e+04 1.17892e+01 3.86543e+01 -8.90626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.50678e+04 -1.23864e+05 3.09688e+04 -9.28947e+04 Temperature Pressure (bar) Constr. rmsd 3.03312e+02 1.18046e+02 1.99606e-04 DD step 111214999 load imb.: force 23.7% Step Time Lambda 111215000 2224300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91074e+03 1.19071e+04 1.83168e+01 4.43128e+01 -8.93657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42690e+04 -1.50352e+04 -1.23789e+05 3.10953e+04 -9.26941e+04 Temperature Pressure (bar) Constr. rmsd 3.04551e+02 6.35769e+01 2.02768e-04 DD step 111219999 load imb.: force 24.9% Step Time Lambda 111220000 2224400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89742e+03 1.20161e+04 1.99916e+01 5.67670e+01 -8.98860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40010e+04 -1.49176e+04 -1.23814e+05 3.08843e+04 -9.29300e+04 Temperature Pressure (bar) Constr. rmsd 3.02484e+02 -1.77386e+01 2.02959e-04 DD step 111224999 load imb.: force 23.5% Step Time Lambda 111225000 2224500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04507e+03 1.17031e+04 1.07158e+01 7.41507e+01 -8.89203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40863e+04 -1.49318e+04 -1.23105e+05 3.03582e+04 -9.27472e+04 Temperature Pressure (bar) Constr. rmsd 2.97331e+02 5.68171e+01 1.94347e-04 DD step 111229999 load imb.: force 24.3% Step Time Lambda 111230000 2224600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98247e+03 1.17799e+04 2.97913e+01 6.89719e+01 -8.90777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35054e+04 -1.48572e+04 -1.22579e+05 3.07905e+04 -9.17887e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 2.87037e+01 2.02496e-04 DD step 111234999 load imb.: force 21.4% Step Time Lambda 111235000 2224700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16164e+03 1.17858e+04 1.81507e+01 7.11787e+01 -8.95546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40535e+04 -1.50770e+04 -1.23648e+05 3.05318e+04 -9.31166e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 6.26037e+01 1.94690e-04 DD step 111239999 load imb.: force 23.7% Step Time Lambda 111240000 2224800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96768e+03 1.20663e+04 7.26915e+00 6.14297e+01 -8.94960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41401e+04 -1.51096e+04 -1.23643e+05 3.00961e+04 -9.35468e+04 Temperature Pressure (bar) Constr. rmsd 2.94765e+02 -9.57133e+01 1.90732e-04 DD step 111244999 load imb.: force 21.9% Step Time Lambda 111245000 2224900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17068e+03 1.19939e+04 1.89122e+01 5.32941e+01 -8.90279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44179e+04 -1.51806e+04 -1.23390e+05 3.06347e+04 -9.27549e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 -7.21845e+00 1.91978e-04 DD step 111249999 load imb.: force 24.0% Step Time Lambda 111250000 2225000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77643e+03 1.18980e+04 2.44059e+01 7.09370e+01 -8.93288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.50538e+04 -1.23717e+05 3.04876e+04 -9.32297e+04 Temperature Pressure (bar) Constr. rmsd 2.98599e+02 2.96874e+01 1.99312e-04 DD step 111254999 load imb.: force 20.0% Step Time Lambda 111255000 2225100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96968e+03 1.18304e+04 1.66432e+01 5.97315e+01 -8.93803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41088e+04 -1.50437e+04 -1.23656e+05 3.08682e+04 -9.27881e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 7.09884e+00 1.99439e-04 DD step 111259999 load imb.: force 24.1% Step Time Lambda 111260000 2225200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21074e+03 1.18759e+04 1.50981e+01 3.99373e+01 -8.93661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43669e+04 -1.49643e+04 -1.23556e+05 3.00958e+04 -9.34598e+04 Temperature Pressure (bar) Constr. rmsd 2.94761e+02 3.93936e+01 1.96937e-04 DD step 111264999 load imb.: force 22.0% Step Time Lambda 111265000 2225300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00918e+03 1.18263e+04 1.84226e+01 5.31485e+01 -8.95363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44102e+04 -1.50283e+04 -1.24068e+05 3.07778e+04 -9.32899e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 1.59972e+02 1.92602e-04 DD step 111269999 load imb.: force 26.4% Step Time Lambda 111270000 2225400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10994e+03 1.17961e+04 1.75104e+01 4.34111e+01 -8.94837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37400e+04 -1.50113e+04 -1.23268e+05 3.04002e+04 -9.28678e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 -6.80450e+00 1.94528e-04 DD step 111274999 load imb.: force 20.4% Step Time Lambda 111275000 2225500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00356e+03 1.20471e+04 4.03587e+01 5.58284e+01 -8.90886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41821e+04 -1.50576e+04 -1.23181e+05 3.07874e+04 -9.23941e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 -1.75900e+01 1.93885e-04 DD step 111279999 load imb.: force 21.5% Step Time Lambda 111280000 2225600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13738e+03 1.21011e+04 1.24701e+01 5.88555e+01 -8.93434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41622e+04 -1.51547e+04 -1.23350e+05 3.08708e+04 -9.24796e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 -7.24287e+01 2.00340e-04 DD step 111284999 load imb.: force 18.3% Step Time Lambda 111285000 2225700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05108e+03 1.19105e+04 2.04343e+01 3.05339e+01 -8.90311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34053e+04 -1.49516e+04 -1.22375e+05 3.04965e+04 -9.18790e+04 Temperature Pressure (bar) Constr. rmsd 2.98686e+02 -1.90614e+01 1.95175e-04 DD step 111289999 load imb.: force 21.1% Step Time Lambda 111290000 2225800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09825e+03 1.18725e+04 1.77486e+01 7.59766e+01 -8.92838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36471e+04 -1.49511e+04 -1.22818e+05 3.02404e+04 -9.25771e+04 Temperature Pressure (bar) Constr. rmsd 2.96178e+02 1.50593e+02 1.94858e-04 DD step 111294999 load imb.: force 22.8% Step Time Lambda 111295000 2225900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01144e+03 1.18775e+04 1.66402e+01 6.60492e+01 -8.93206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41222e+04 -1.50292e+04 -1.23500e+05 3.06885e+04 -9.28119e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 -1.34023e+01 1.89030e-04 DD step 111299999 load imb.: force 22.1% Step Time Lambda 111300000 2226000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20762e+03 1.19251e+04 1.29272e+01 3.80571e+01 -8.97519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37539e+04 -1.50864e+04 -1.23408e+05 3.11144e+04 -9.22940e+04 Temperature Pressure (bar) Constr. rmsd 3.04738e+02 3.03023e+01 2.01253e-04 DD step 111304999 load imb.: force 23.2% Step Time Lambda 111305000 2226100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09125e+03 1.18301e+04 2.67810e+01 4.44538e+01 -8.95113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37551e+04 -1.49891e+04 -1.23263e+05 3.09407e+04 -9.23223e+04 Temperature Pressure (bar) Constr. rmsd 3.03037e+02 -4.27073e+01 2.01434e-04 DD step 111309999 load imb.: force 22.7% Step Time Lambda 111310000 2226200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05975e+03 1.19565e+04 1.57170e+01 5.85108e+01 -8.90806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41985e+04 -1.49360e+04 -1.23125e+05 3.05931e+04 -9.25315e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -7.29524e+01 1.94513e-04 DD step 111314999 load imb.: force 23.4% Step Time Lambda 111315000 2226300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86710e+03 1.18646e+04 2.07529e+01 7.03356e+01 -8.96440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40534e+04 -1.49392e+04 -1.23814e+05 3.01196e+04 -9.36941e+04 Temperature Pressure (bar) Constr. rmsd 2.94994e+02 -6.37929e+01 1.80129e-04 DD step 111319999 load imb.: force 27.3% Step Time Lambda 111320000 2226400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94326e+03 1.19664e+04 2.41232e+01 4.75892e+01 -8.98133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38162e+04 -1.50291e+04 -1.23677e+05 3.10894e+04 -9.25878e+04 Temperature Pressure (bar) Constr. rmsd 3.04493e+02 -1.03034e+01 1.98808e-04 DD step 111324999 load imb.: force 22.8% Step Time Lambda 111325000 2226500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25686e+03 1.19269e+04 2.25884e+01 5.85705e+01 -8.91228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44613e+04 -1.51453e+04 -1.23464e+05 3.06794e+04 -9.27851e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 -1.67541e+01 1.93724e-04 DD step 111329999 load imb.: force 24.9% Step Time Lambda 111330000 2226600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96078e+03 1.16082e+04 1.58993e+01 7.98485e+01 -8.91285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35082e+04 -1.49037e+04 -1.22876e+05 3.06109e+04 -9.22647e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 5.35193e+01 1.88705e-04 DD step 111334999 load imb.: force 23.4% Step Time Lambda 111335000 2226700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96369e+03 1.18068e+04 2.01199e+01 6.69825e+01 -8.92140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41143e+04 -1.49866e+04 -1.23457e+05 3.08774e+04 -9.25799e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 -1.97856e+01 2.04562e-04 DD step 111339999 load imb.: force 22.5% Step Time Lambda 111340000 2226800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21946e+03 1.20352e+04 1.54314e+01 7.43433e+01 -8.94331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42638e+04 -1.50726e+04 -1.23425e+05 3.03819e+04 -9.30432e+04 Temperature Pressure (bar) Constr. rmsd 2.97563e+02 5.50679e+01 1.95612e-04 DD step 111344999 load imb.: force 25.1% Step Time Lambda 111345000 2226900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12291e+03 1.18882e+04 1.25549e+01 4.90105e+01 -8.96721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36305e+04 -1.49092e+04 -1.23139e+05 3.05129e+04 -9.26262e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 -6.17162e+01 2.04498e-04 DD step 111349999 load imb.: force 23.6% Step Time Lambda 111350000 2227000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04912e+03 1.18057e+04 1.42760e+01 4.40903e+01 -8.90481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39638e+04 -1.50688e+04 -1.23168e+05 3.11682e+04 -9.19994e+04 Temperature Pressure (bar) Constr. rmsd 3.05264e+02 6.84040e+01 1.96684e-04 DD step 111354999 load imb.: force 23.2% Step Time Lambda 111355000 2227100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13987e+03 1.20033e+04 8.39243e+00 4.31644e+01 -8.83802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48916e+04 -1.50833e+04 -1.23160e+05 3.09225e+04 -9.22379e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 5.79731e+01 1.90802e-04 DD step 111359999 load imb.: force 24.1% Step Time Lambda 111360000 2227200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87451e+03 1.20016e+04 1.99387e+01 5.82125e+01 -8.93875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.49086e+04 -1.23531e+05 3.09694e+04 -9.25615e+04 Temperature Pressure (bar) Constr. rmsd 3.03317e+02 -2.12583e+01 1.92395e-04 DD step 111364999 load imb.: force 21.1% Step Time Lambda 111365000 2227300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11202e+03 1.18447e+04 2.27533e+01 6.07285e+01 -8.96880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37350e+04 -1.50255e+04 -1.23408e+05 3.05025e+04 -9.29058e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 1.05287e+02 1.86311e-04 DD step 111369999 load imb.: force 25.2% Step Time Lambda 111370000 2227400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94245e+03 1.17767e+04 1.98635e+01 6.58238e+01 -8.86724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41314e+04 -1.49993e+04 -1.22998e+05 3.08678e+04 -9.21304e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 2.09618e+01 2.03773e-04 DD step 111374999 load imb.: force 19.1% Step Time Lambda 111375000 2227500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01504e+03 1.16696e+04 1.80212e+01 6.15483e+01 -8.91082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41531e+04 -1.49711e+04 -1.23468e+05 3.04983e+04 -9.29700e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 -2.52475e-01 1.92807e-04 DD step 111379999 load imb.: force 25.3% Step Time Lambda 111380000 2227600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14774e+03 1.18092e+04 1.57371e+01 4.69228e+01 -8.97772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37571e+04 -1.50444e+04 -1.23559e+05 3.03507e+04 -9.32084e+04 Temperature Pressure (bar) Constr. rmsd 2.97258e+02 -2.41449e+01 2.01365e-04 DD step 111384999 load imb.: force 22.6% Step Time Lambda 111385000 2227700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12117e+03 1.17575e+04 2.24945e+01 6.74552e+01 -8.96773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39054e+04 -1.48736e+04 -1.23488e+05 3.03494e+04 -9.31382e+04 Temperature Pressure (bar) Constr. rmsd 2.97246e+02 1.03431e+02 1.93346e-04 DD step 111389999 load imb.: force 27.6% Step Time Lambda 111390000 2227800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06935e+03 1.19565e+04 2.88960e+01 4.38331e+01 -8.91302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40235e+04 -1.50248e+04 -1.23080e+05 3.03462e+04 -9.27338e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 1.03307e+01 1.88180e-04 DD step 111394999 load imb.: force 23.1% Step Time Lambda 111395000 2227900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89528e+03 1.18691e+04 1.57909e+01 7.41331e+01 -8.91058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38161e+04 -1.50254e+04 -1.23093e+05 3.07020e+04 -9.23911e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 2.24083e+01 2.09583e-04 DD step 111399999 load imb.: force 25.7% Step Time Lambda 111400000 2228000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07924e+03 1.19783e+04 1.94486e+01 5.54790e+01 -8.92138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43897e+04 -1.49545e+04 -1.23426e+05 3.05321e+04 -9.28934e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 7.41759e+01 1.89997e-04 DD step 111404999 load imb.: force 20.2% Step Time Lambda 111405000 2228100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17813e+03 1.15669e+04 1.30407e+01 6.08468e+01 -8.90720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35437e+04 -1.48820e+04 -1.22679e+05 3.05212e+04 -9.21575e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 8.60570e+00 1.86042e-04 DD step 111409999 load imb.: force 21.1% Step Time Lambda 111410000 2228200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93148e+03 1.20153e+04 1.60572e+01 5.91827e+01 -8.96336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42989e+04 -1.50187e+04 -1.23929e+05 3.06756e+04 -9.32536e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 -3.95387e+01 1.91565e-04 DD step 111414999 load imb.: force 23.8% Step Time Lambda 111415000 2228300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27412e+03 1.20284e+04 2.51178e+01 4.13027e+01 -8.93108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41277e+04 -1.49822e+04 -1.23052e+05 3.02709e+04 -9.27809e+04 Temperature Pressure (bar) Constr. rmsd 2.96477e+02 6.92498e+01 1.92677e-04 DD step 111419999 load imb.: force 23.5% Step Time Lambda 111420000 2228400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19113e+03 1.18705e+04 2.11349e+01 5.13769e+01 -8.95354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37391e+04 -1.51964e+04 -1.23337e+05 3.04963e+04 -9.28403e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 3.11321e+01 1.92394e-04 DD step 111424999 load imb.: force 22.8% Step Time Lambda 111425000 2228500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96358e+03 1.19735e+04 2.54892e+01 7.28513e+01 -8.97687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40895e+04 -1.50836e+04 -1.23906e+05 3.06232e+04 -9.32832e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 7.54010e+00 2.02378e-04 DD step 111429999 load imb.: force 23.0% Step Time Lambda 111430000 2228600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96540e+03 1.18538e+04 2.96673e+01 6.93458e+01 -8.96568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40722e+04 -1.50634e+04 -1.23874e+05 3.07477e+04 -9.31265e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 -5.02625e+01 2.06145e-04 DD step 111434999 load imb.: force 21.2% Step Time Lambda 111435000 2228700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08569e+03 1.19543e+04 4.03976e+01 3.82878e+01 -8.92422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36762e+04 -1.51933e+04 -1.22993e+05 3.01226e+04 -9.28703e+04 Temperature Pressure (bar) Constr. rmsd 2.95024e+02 -2.86725e+01 1.95654e-04 DD step 111439999 load imb.: force 27.6% Step Time Lambda 111440000 2228800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13216e+03 1.20556e+04 2.22247e+01 4.90991e+01 -8.93954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41946e+04 -1.51100e+04 -1.23441e+05 3.07050e+04 -9.27360e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 2.24088e+01 1.93695e-04 DD step 111444999 load imb.: force 26.4% Step Time Lambda 111445000 2228900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75770e+03 1.21375e+04 9.59288e+00 5.46468e+01 -8.90264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38383e+04 -1.49873e+04 -1.22893e+05 3.09469e+04 -9.19456e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 1.05066e+01 2.10469e-04 DD step 111449999 load imb.: force 26.2% Step Time Lambda 111450000 2229000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11581e+03 1.20809e+04 1.44305e+01 5.23111e+01 -8.93535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41419e+04 -1.50486e+04 -1.23281e+05 3.05283e+04 -9.27523e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 -2.59049e+01 1.87786e-04 DD step 111454999 load imb.: force 28.6% Step Time Lambda 111455000 2229100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11926e+03 1.18649e+04 2.00266e+01 7.71981e+01 -8.88977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44458e+04 -1.51803e+04 -1.23442e+05 3.07427e+04 -9.26997e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 1.37722e+01 1.98506e-04 DD step 111459999 load imb.: force 25.5% Step Time Lambda 111460000 2229200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86454e+03 1.19155e+04 8.31260e+00 5.53374e+01 -8.90167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38488e+04 -1.49883e+04 -1.23010e+05 3.01053e+04 -9.29048e+04 Temperature Pressure (bar) Constr. rmsd 2.94855e+02 -4.99008e+01 1.90218e-04 DD step 111464999 load imb.: force 21.4% Step Time Lambda 111465000 2229300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97190e+03 1.19841e+04 6.99701e+00 5.94916e+01 -8.93080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40731e+04 -1.50479e+04 -1.23406e+05 3.05677e+04 -9.28387e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 8.51455e+01 1.98258e-04 DD step 111469999 load imb.: force 21.4% Step Time Lambda 111470000 2229400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07549e+03 1.19895e+04 1.79741e+01 5.49155e+01 -8.90493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35810e+04 -1.50420e+04 -1.22534e+05 3.01953e+04 -9.23391e+04 Temperature Pressure (bar) Constr. rmsd 2.95736e+02 -2.10143e+01 1.87536e-04 DD step 111474999 load imb.: force 26.8% Step Time Lambda 111475000 2229500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98121e+03 1.17898e+04 6.92340e+00 5.86955e+01 -8.93129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34311e+04 -1.48841e+04 -1.22791e+05 3.10754e+04 -9.17161e+04 Temperature Pressure (bar) Constr. rmsd 3.04356e+02 -4.62167e+00 1.93847e-04 DD step 111479999 load imb.: force 27.5% Step Time Lambda 111480000 2229600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89585e+03 1.20353e+04 1.63270e+01 4.28843e+01 -8.92812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37474e+04 -1.51226e+04 -1.23161e+05 3.06217e+04 -9.25390e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -6.28821e+01 1.95882e-04 DD step 111484999 load imb.: force 21.5% Step Time Lambda 111485000 2229700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11041e+03 1.17450e+04 1.50241e+01 5.15843e+01 -8.96586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31695e+04 -1.47794e+04 -1.22686e+05 3.04621e+04 -9.22235e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -2.06836e+01 1.87417e-04 DD step 111489999 load imb.: force 25.9% Step Time Lambda 111490000 2229800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00246e+03 1.21276e+04 1.17831e+01 4.89679e+01 -8.93977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40665e+04 -1.49649e+04 -1.23238e+05 3.06103e+04 -9.26280e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 5.73007e+01 2.04128e-04 DD step 111494999 load imb.: force 24.6% Step Time Lambda 111495000 2229900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03136e+03 1.20359e+04 2.00678e+01 5.74273e+01 -8.91176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40546e+04 -1.51203e+04 -1.23148e+05 3.11018e+04 -9.20460e+04 Temperature Pressure (bar) Constr. rmsd 3.04614e+02 7.10912e+00 2.02343e-04 DD step 111499999 load imb.: force 24.8% Step Time Lambda 111500000 2230000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16573e+03 1.20625e+04 2.69652e+01 5.54927e+01 -8.91436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44347e+04 -1.51068e+04 -1.23374e+05 3.05464e+04 -9.28280e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -9.29901e+00 1.95475e-04 DD step 111504999 load imb.: force 21.6% Step Time Lambda 111505000 2230100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06492e+03 1.16933e+04 2.01096e+01 6.39650e+01 -8.94871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35498e+04 -1.49358e+04 -1.23130e+05 3.04830e+04 -9.26473e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 3.94800e+01 1.99828e-04 DD step 111509999 load imb.: force 24.2% Step Time Lambda 111510000 2230200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01900e+03 1.21020e+04 1.81124e+01 4.49484e+01 -8.87934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47891e+04 -1.50486e+04 -1.23447e+05 3.09527e+04 -9.24943e+04 Temperature Pressure (bar) Constr. rmsd 3.03155e+02 1.53996e+01 2.09824e-04 DD step 111514999 load imb.: force 22.6% Step Time Lambda 111515000 2230300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98188e+03 1.20610e+04 1.26750e+01 4.94425e+01 -8.92637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42858e+04 -1.51597e+04 -1.23604e+05 3.07949e+04 -9.28092e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 -1.34416e+01 2.07285e-04 DD step 111519999 load imb.: force 25.9% Step Time Lambda 111520000 2230400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98717e+03 1.16697e+04 1.58995e+01 6.61650e+01 -8.91461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36656e+04 -1.48857e+04 -1.22959e+05 3.03379e+04 -9.26206e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 8.63632e+01 1.89543e-04 DD step 111524999 load imb.: force 26.5% Step Time Lambda 111525000 2230500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86581e+03 1.21819e+04 1.53984e+01 6.59879e+01 -8.92312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45023e+04 -1.50975e+04 -1.23702e+05 3.04650e+04 -9.32369e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 -2.26033e+01 1.95197e-04 DD step 111529999 load imb.: force 23.4% Step Time Lambda 111530000 2230600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11201e+03 1.17890e+04 1.26426e+01 4.87569e+01 -8.97214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35294e+04 -1.51104e+04 -1.23399e+05 3.02873e+04 -9.31115e+04 Temperature Pressure (bar) Constr. rmsd 2.96638e+02 -7.94851e+01 1.92740e-04 DD step 111534999 load imb.: force 26.6% Step Time Lambda 111535000 2230700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04744e+03 1.18617e+04 2.71975e+01 5.31376e+01 -8.85766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40661e+04 -1.49505e+04 -1.22604e+05 3.07180e+04 -9.18857e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 1.59401e+02 1.92225e-04 DD step 111539999 load imb.: force 23.6% Step Time Lambda 111540000 2230800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10063e+03 1.21413e+04 9.44040e+00 9.04593e+01 -8.91538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42832e+04 -1.51399e+04 -1.23235e+05 3.07628e+04 -9.24723e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 3.68277e+01 1.90969e-04 DD step 111544999 load imb.: force 22.7% Step Time Lambda 111545000 2230900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89054e+03 1.18784e+04 1.53793e+01 5.76564e+01 -8.87316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35287e+04 -1.49480e+04 -1.22366e+05 3.10890e+04 -9.12774e+04 Temperature Pressure (bar) Constr. rmsd 3.04489e+02 -1.50702e+01 1.91730e-04 DD step 111549999 load imb.: force 20.6% Step Time Lambda 111550000 2231000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18929e+03 1.19414e+04 2.03962e+01 6.34373e+01 -8.90246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43902e+04 -1.50454e+04 -1.23246e+05 3.04919e+04 -9.27538e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 8.77813e+01 1.96356e-04 DD step 111554999 load imb.: force 23.3% Step Time Lambda 111555000 2231100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14382e+03 1.18775e+04 2.11409e+01 5.57735e+01 -8.94168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38181e+04 -1.50536e+04 -1.23190e+05 3.06671e+04 -9.25232e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -1.32141e+02 2.01217e-04 Writing checkpoint, step 111558745 at Sat Apr 4 14:24:02 2015 DD step 111559999 load imb.: force 22.0% Step Time Lambda 111560000 2231200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97928e+03 1.18358e+04 9.18247e+00 7.00975e+01 -8.94228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42329e+04 -1.49256e+04 -1.23687e+05 3.10823e+04 -9.26047e+04 Temperature Pressure (bar) Constr. rmsd 3.04423e+02 3.57047e+01 2.08053e-04 DD step 111564999 load imb.: force 23.2% Step Time Lambda 111565000 2231300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01351e+03 1.17329e+04 1.41705e+01 6.81864e+01 -8.87085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39447e+04 -1.50761e+04 -1.22901e+05 3.04011e+04 -9.24995e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 -2.04374e+00 1.90535e-04 DD step 111569999 load imb.: force 25.1% Step Time Lambda 111570000 2231400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99764e+03 1.18249e+04 7.31444e+00 6.31450e+01 -8.91180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38929e+04 -1.51184e+04 -1.23236e+05 3.01611e+04 -9.30751e+04 Temperature Pressure (bar) Constr. rmsd 2.95401e+02 1.13666e+01 1.95979e-04 DD step 111574999 load imb.: force 21.0% Step Time Lambda 111575000 2231500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32725e+03 1.18573e+04 1.87931e+01 6.96765e+01 -8.91139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36048e+04 -1.50252e+04 -1.22471e+05 3.05227e+04 -9.19481e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 -4.12124e+01 2.04354e-04 DD step 111579999 load imb.: force 25.0% Step Time Lambda 111580000 2231600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93214e+03 1.22102e+04 1.55678e+01 5.24069e+01 -8.89856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49387e+04 -1.51242e+04 -1.23838e+05 3.03500e+04 -9.34882e+04 Temperature Pressure (bar) Constr. rmsd 2.97251e+02 1.25780e+02 1.90445e-04 DD step 111584999 load imb.: force 24.4% Step Time Lambda 111585000 2231700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85364e+03 1.19461e+04 1.79849e+01 5.52961e+01 -8.89065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43161e+04 -1.51269e+04 -1.23476e+05 3.08998e+04 -9.25766e+04 Temperature Pressure (bar) Constr. rmsd 3.02636e+02 -4.49807e+01 1.97264e-04 DD step 111589999 load imb.: force 25.4% Step Time Lambda 111590000 2231800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14786e+03 1.17673e+04 2.19702e+01 4.41008e+01 -8.94921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37980e+04 -1.50596e+04 -1.23368e+05 3.05163e+04 -9.28521e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 4.47894e+01 1.98261e-04 DD step 111594999 load imb.: force 20.1% Step Time Lambda 111595000 2231900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02884e+03 1.17763e+04 2.99765e+01 7.51712e+01 -8.90605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35816e+04 -1.50802e+04 -1.22812e+05 3.07649e+04 -9.20471e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 4.88412e+00 1.88037e-04 DD step 111599999 load imb.: force 22.5% Step Time Lambda 111600000 2232000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09162e+03 1.18455e+04 1.63012e+01 7.19380e+01 -8.94465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35947e+04 -1.49285e+04 -1.22944e+05 3.08407e+04 -9.21036e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 1.45534e+01 2.01098e-04 DD step 111604999 load imb.: force 23.4% Step Time Lambda 111605000 2232100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95092e+03 1.18453e+04 5.49518e+00 5.12262e+01 -8.89062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37172e+04 -1.49711e+04 -1.22742e+05 3.10483e+04 -9.16932e+04 Temperature Pressure (bar) Constr. rmsd 3.04091e+02 -1.76635e+02 1.94399e-04 DD step 111609999 load imb.: force 22.9% Step Time Lambda 111610000 2232200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82286e+03 1.19220e+04 1.22133e+01 4.88271e+01 -8.89376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41493e+04 -1.49305e+04 -1.23211e+05 3.10336e+04 -9.21779e+04 Temperature Pressure (bar) Constr. rmsd 3.03946e+02 -3.08900e+01 2.08466e-04 DD step 111614999 load imb.: force 21.0% Step Time Lambda 111615000 2232300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14672e+03 1.19887e+04 1.63009e+01 5.22355e+01 -8.97241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38220e+04 -1.50770e+04 -1.23419e+05 3.06707e+04 -9.27486e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 7.79257e+01 1.85694e-04 DD step 111619999 load imb.: force 26.8% Step Time Lambda 111620000 2232400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07796e+03 1.19749e+04 1.85328e+01 4.65097e+01 -8.96741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45770e+04 -1.51644e+04 -1.24298e+05 3.04851e+04 -9.38124e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 -2.47002e+00 1.98522e-04 DD step 111624999 load imb.: force 21.5% Step Time Lambda 111625000 2232500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03721e+03 1.18885e+04 1.60033e+01 3.78208e+01 -8.93887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40787e+04 -1.49773e+04 -1.23465e+05 3.09026e+04 -9.25626e+04 Temperature Pressure (bar) Constr. rmsd 3.02663e+02 7.66885e+01 1.93850e-04 DD step 111629999 load imb.: force 24.2% Step Time Lambda 111630000 2232600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24072e+03 1.18404e+04 1.36415e+01 5.64921e+01 -8.96833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38842e+04 -1.50570e+04 -1.23473e+05 3.04524e+04 -9.30208e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 5.67212e+01 1.83810e-04 DD step 111634999 load imb.: force 25.0% Step Time Lambda 111635000 2232700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05525e+03 1.20366e+04 1.98623e+01 5.18637e+01 -8.92455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42256e+04 -1.51210e+04 -1.23428e+05 3.09512e+04 -9.24772e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 -2.16356e+01 1.96928e-04 DD step 111639999 load imb.: force 21.7% Step Time Lambda 111640000 2232800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06392e+03 1.20636e+04 1.49202e+01 5.53348e+01 -8.88599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49848e+04 -1.51249e+04 -1.23772e+05 3.05959e+04 -9.31760e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 2.93731e+01 2.04852e-04 DD step 111644999 load imb.: force 23.7% Step Time Lambda 111645000 2232900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17949e+03 1.18438e+04 1.27730e+01 4.80766e+01 -8.97432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37569e+04 -1.50042e+04 -1.23420e+05 3.09405e+04 -9.24797e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -5.94233e+01 2.01551e-04 DD step 111649999 load imb.: force 24.7% Step Time Lambda 111650000 2233000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03043e+03 1.15778e+04 1.74397e+01 7.28968e+01 -8.84400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35622e+04 -1.48737e+04 -1.22177e+05 3.02651e+04 -9.19122e+04 Temperature Pressure (bar) Constr. rmsd 2.96420e+02 1.35814e+01 1.98406e-04 DD step 111654999 load imb.: force 18.5% Step Time Lambda 111655000 2233100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01183e+03 1.20815e+04 1.10539e+01 6.19528e+01 -8.91826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41251e+04 -1.51025e+04 -1.23244e+05 3.06875e+04 -9.25564e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 -4.64363e+01 1.92675e-04 DD step 111659999 load imb.: force 26.5% Step Time Lambda 111660000 2233200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04471e+03 1.19743e+04 2.04561e+01 5.42596e+01 -8.89365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41619e+04 -1.49935e+04 -1.22998e+05 3.07655e+04 -9.22327e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 6.42948e+01 2.06649e-04 DD step 111664999 load imb.: force 21.5% Step Time Lambda 111665000 2233300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15583e+03 1.18293e+04 9.36104e+00 5.70358e+01 -8.91389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42027e+04 -1.50659e+04 -1.23356e+05 3.01477e+04 -9.32083e+04 Temperature Pressure (bar) Constr. rmsd 2.95270e+02 -1.65984e+01 1.80166e-04 DD step 111669999 load imb.: force 25.4% Step Time Lambda 111670000 2233400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15291e+03 1.18391e+04 1.32635e+01 6.28600e+01 -8.96738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37369e+04 -1.48192e+04 -1.23162e+05 3.08961e+04 -9.22657e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 -3.89959e+01 1.98929e-04 DD step 111674999 load imb.: force 23.6% Step Time Lambda 111675000 2233500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86833e+03 1.20427e+04 1.59138e+01 3.57254e+01 -8.94695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41142e+04 -1.51128e+04 -1.23734e+05 3.09207e+04 -9.28132e+04 Temperature Pressure (bar) Constr. rmsd 3.02840e+02 -1.20933e+02 1.88588e-04 DD step 111679999 load imb.: force 23.5% Step Time Lambda 111680000 2233600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91212e+03 1.17495e+04 7.58780e+00 4.88471e+01 -8.90409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36311e+04 -1.49635e+04 -1.22917e+05 3.02865e+04 -9.26309e+04 Temperature Pressure (bar) Constr. rmsd 2.96629e+02 7.23087e+01 2.10279e-04 DD step 111684999 load imb.: force 26.2% Step Time Lambda 111685000 2233700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16219e+03 1.19512e+04 1.20159e+01 5.73028e+01 -8.92850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49178e+04 -1.51443e+04 -1.24164e+05 3.07196e+04 -9.34448e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 1.48276e+02 2.05966e-04 DD step 111689999 load imb.: force 22.4% Step Time Lambda 111690000 2233800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82297e+03 1.19872e+04 1.75797e+01 5.51718e+01 -8.96889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40741e+04 -1.50567e+04 -1.23937e+05 3.09807e+04 -9.29560e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 9.17606e+01 1.96488e-04 DD step 111694999 load imb.: force 24.1% Step Time Lambda 111695000 2233900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06479e+03 1.18061e+04 2.07174e+01 7.66902e+01 -8.97609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39046e+04 -1.49211e+04 -1.23618e+05 2.99375e+04 -9.36808e+04 Temperature Pressure (bar) Constr. rmsd 2.93211e+02 5.12314e+01 1.87369e-04 DD step 111699999 load imb.: force 21.1% Step Time Lambda 111700000 2234000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30617e+03 1.19389e+04 1.40150e+01 6.44203e+01 -8.95365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43373e+04 -1.51990e+04 -1.23749e+05 3.00589e+04 -9.36904e+04 Temperature Pressure (bar) Constr. rmsd 2.94400e+02 4.60300e+01 2.03067e-04 DD step 111704999 load imb.: force 23.7% Step Time Lambda 111705000 2234100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06937e+03 1.19382e+04 2.88684e+01 4.29057e+01 -8.93135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40482e+04 -1.50308e+04 -1.23313e+05 3.07316e+04 -9.25815e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 6.46087e+01 1.94001e-04 DD step 111709999 load imb.: force 20.1% Step Time Lambda 111710000 2234200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02553e+03 1.17911e+04 1.41461e+01 7.81581e+01 -8.90102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42494e+04 -1.50641e+04 -1.23415e+05 3.06895e+04 -9.27253e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 6.19245e+01 2.12428e-04 DD step 111714999 load imb.: force 26.2% Step Time Lambda 111715000 2234300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10050e+03 1.20918e+04 1.43994e+01 5.36918e+01 -8.97709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42526e+04 -1.51384e+04 -1.23902e+05 3.10439e+04 -9.28576e+04 Temperature Pressure (bar) Constr. rmsd 3.04047e+02 -9.10272e+01 1.85263e-04 DD step 111719999 load imb.: force 23.6% Step Time Lambda 111720000 2234400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14224e+03 1.19362e+04 2.01216e+01 5.93028e+01 -8.91899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41753e+04 -1.50716e+04 -1.23279e+05 3.08263e+04 -9.24525e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 -5.97308e+00 1.97622e-04 DD step 111724999 load imb.: force 25.7% Step Time Lambda 111725000 2234500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02262e+03 1.18392e+04 1.54343e+01 6.20818e+01 -8.92948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37117e+04 -1.50511e+04 -1.23118e+05 3.08120e+04 -9.23063e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 3.21510e+01 1.92502e-04 DD step 111729999 load imb.: force 22.8% Step Time Lambda 111730000 2234600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22034e+03 1.18465e+04 1.68739e+01 5.55535e+01 -8.93566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39728e+04 -1.49722e+04 -1.23162e+05 3.07414e+04 -9.24210e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 2.87461e+01 2.01870e-04 DD step 111734999 load imb.: force 24.5% Step Time Lambda 111735000 2234700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23401e+03 1.20352e+04 1.58984e+01 6.43920e+01 -8.93447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37208e+04 -1.52016e+04 -1.22918e+05 3.08452e+04 -9.20724e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 1.08187e+00 1.95136e-04 DD step 111739999 load imb.: force 22.3% Step Time Lambda 111740000 2234800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08339e+03 1.17912e+04 1.58924e+01 5.80844e+01 -8.97048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36777e+04 -1.50826e+04 -1.23516e+05 3.05047e+04 -9.30117e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -1.25955e+01 1.98266e-04 DD step 111744999 load imb.: force 22.5% Step Time Lambda 111745000 2234900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09465e+03 1.15592e+04 2.19772e+01 6.09529e+01 -8.92023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34353e+04 -1.49432e+04 -1.22844e+05 3.07717e+04 -9.20723e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 4.12272e+01 1.87999e-04 DD step 111749999 load imb.: force 24.8% Step Time Lambda 111750000 2235000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09199e+03 1.17007e+04 1.62719e+01 8.50621e+01 -8.96251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44746e+04 -1.50828e+04 -1.24288e+05 3.09194e+04 -9.33691e+04 Temperature Pressure (bar) Constr. rmsd 3.02828e+02 5.80749e+01 1.97558e-04 DD step 111754999 load imb.: force 25.9% Step Time Lambda 111755000 2235100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13365e+03 1.19070e+04 2.12657e+01 5.41725e+01 -8.91269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47136e+04 -1.51147e+04 -1.23839e+05 3.06464e+04 -9.31927e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 3.31649e+01 2.14281e-04 DD step 111759999 load imb.: force 23.8% Step Time Lambda 111760000 2235200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92425e+03 1.21727e+04 8.21142e+00 5.75510e+01 -8.93054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45040e+04 -1.50621e+04 -1.23709e+05 3.05358e+04 -9.31729e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 -3.64468e+01 1.99029e-04 DD step 111764999 load imb.: force 24.5% Step Time Lambda 111765000 2235300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97174e+03 1.17628e+04 2.38536e+01 6.75057e+01 -8.95139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37321e+04 -1.48672e+04 -1.23287e+05 3.06249e+04 -9.26623e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 2.45366e+01 2.04326e-04 DD step 111769999 load imb.: force 25.5% Step Time Lambda 111770000 2235400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08243e+03 1.18263e+04 1.59822e+01 7.57949e+01 -8.92305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41175e+04 -1.49539e+04 -1.23301e+05 3.04663e+04 -9.28352e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 8.09353e-01 2.06620e-04 DD step 111774999 load imb.: force 24.1% Step Time Lambda 111775000 2235500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95523e+03 1.19422e+04 2.05137e+01 4.64445e+01 -8.93962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37400e+04 -1.51150e+04 -1.23287e+05 3.08148e+04 -9.24719e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 -2.72706e+01 2.07059e-04 DD step 111779999 load imb.: force 24.6% Step Time Lambda 111780000 2235600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02874e+03 1.16166e+04 1.67988e+01 5.95625e+01 -8.91058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36124e+04 -1.49806e+04 -1.22977e+05 3.08674e+04 -9.21097e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 4.88933e+01 2.00860e-04 DD step 111784999 load imb.: force 23.9% Step Time Lambda 111785000 2235700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07100e+03 1.20518e+04 1.00256e+01 3.82332e+01 -8.92883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42989e+04 -1.50670e+04 -1.23483e+05 3.07223e+04 -9.27610e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -2.53771e+01 2.02643e-04 DD step 111789999 load imb.: force 22.3% Step Time Lambda 111790000 2235800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25711e+03 1.18689e+04 1.97870e+01 8.24458e+01 -8.90877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42245e+04 -1.50353e+04 -1.23119e+05 3.06989e+04 -9.24203e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 -9.29998e+01 1.95083e-04 DD step 111794999 load imb.: force 22.0% Step Time Lambda 111795000 2235900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05534e+03 1.16759e+04 2.61693e+01 6.65822e+01 -8.96436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34784e+04 -1.49525e+04 -1.23251e+05 3.04067e+04 -9.28438e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -9.31745e+00 2.02586e-04 DD step 111799999 load imb.: force 21.7% Step Time Lambda 111800000 2236000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86763e+03 1.16372e+04 2.33666e+01 6.54261e+01 -8.92423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31237e+04 -1.48466e+04 -1.22619e+05 3.03497e+04 -9.22692e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 -5.16992e+01 1.94329e-04 DD step 111804999 load imb.: force 21.6% Step Time Lambda 111805000 2236100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31675e+03 1.18324e+04 2.10071e+01 6.28278e+01 -8.95965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42593e+04 -1.49402e+04 -1.23563e+05 3.11789e+04 -9.23841e+04 Temperature Pressure (bar) Constr. rmsd 3.05370e+02 5.22903e+01 1.90263e-04 DD step 111809999 load imb.: force 22.4% Step Time Lambda 111810000 2236200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06417e+03 1.19294e+04 9.67112e+00 5.61844e+01 -8.95759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33329e+04 -1.48906e+04 -1.22740e+05 3.07876e+04 -9.19524e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 -8.88055e+01 1.91134e-04 DD step 111814999 load imb.: force 25.2% Step Time Lambda 111815000 2236300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14323e+03 1.16324e+04 1.59119e+01 5.32190e+01 -8.95114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34193e+04 -1.50050e+04 -1.23091e+05 3.03739e+04 -9.27170e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 -4.11834e+01 1.94290e-04 DD step 111819999 load imb.: force 21.4% Step Time Lambda 111820000 2236400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87084e+03 1.17787e+04 1.29677e+01 5.55504e+01 -8.93133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41911e+04 -1.49616e+04 -1.23748e+05 3.04964e+04 -9.32516e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 -5.91773e+00 1.99374e-04 DD step 111824999 load imb.: force 26.7% Step Time Lambda 111825000 2236500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95879e+03 1.20683e+04 2.85849e+01 7.63818e+01 -8.87961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42156e+04 -1.50699e+04 -1.22950e+05 3.06918e+04 -9.22577e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 -1.70041e+01 2.04862e-04 DD step 111829999 load imb.: force 22.6% Step Time Lambda 111830000 2236600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99103e+03 1.18475e+04 1.73588e+01 5.46972e+01 -8.96126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35946e+04 -1.50358e+04 -1.23332e+05 3.01188e+04 -9.32137e+04 Temperature Pressure (bar) Constr. rmsd 2.94986e+02 3.19806e+01 1.91259e-04 DD step 111834999 load imb.: force 21.4% Step Time Lambda 111835000 2236700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99478e+03 1.20157e+04 1.76502e+01 4.70361e+01 -8.96119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39044e+04 -1.50096e+04 -1.23451e+05 3.03703e+04 -9.30804e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 2.79273e+01 1.96504e-04 DD step 111839999 load imb.: force 22.3% Step Time Lambda 111840000 2236800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03392e+03 1.18996e+04 1.69353e+01 6.15279e+01 -8.89947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42225e+04 -1.50204e+04 -1.23226e+05 3.01363e+04 -9.30894e+04 Temperature Pressure (bar) Constr. rmsd 2.95158e+02 4.55235e+01 1.96343e-04 DD step 111844999 load imb.: force 21.3% Step Time Lambda 111845000 2236900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20892e+03 1.17196e+04 8.52787e+00 5.16987e+01 -8.98208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30855e+04 -1.49696e+04 -1.22887e+05 3.08257e+04 -9.20614e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 -4.13629e+01 2.14701e-04 DD step 111849999 load imb.: force 27.5% Step Time Lambda 111850000 2237000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20502e+03 1.18404e+04 1.26516e+01 4.45345e+01 -8.89174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42046e+04 -1.51193e+04 -1.23139e+05 3.11170e+04 -9.20217e+04 Temperature Pressure (bar) Constr. rmsd 3.04763e+02 1.44042e+02 2.10575e-04 DD step 111854999 load imb.: force 21.0% Step Time Lambda 111855000 2237100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20034e+03 1.20216e+04 2.60129e+01 5.89751e+01 -8.94838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47441e+04 -1.51819e+04 -1.24103e+05 3.00806e+04 -9.40222e+04 Temperature Pressure (bar) Constr. rmsd 2.94613e+02 -2.54455e+01 1.84576e-04 DD step 111859999 load imb.: force 22.1% Step Time Lambda 111860000 2237200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36543e+03 1.19611e+04 2.18338e+01 7.40104e+01 -8.96678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39685e+04 -1.49925e+04 -1.23206e+05 3.01644e+04 -9.30420e+04 Temperature Pressure (bar) Constr. rmsd 2.95434e+02 -2.72113e+01 1.92526e-04 DD step 111864999 load imb.: force 23.3% Step Time Lambda 111865000 2237300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06551e+03 1.19889e+04 2.08908e+01 6.09972e+01 -8.86333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45079e+04 -1.50857e+04 -1.23091e+05 3.10764e+04 -9.20141e+04 Temperature Pressure (bar) Constr. rmsd 3.04366e+02 3.63512e+01 1.96107e-04 DD step 111869999 load imb.: force 25.2% Step Time Lambda 111870000 2237400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00589e+03 1.18518e+04 2.85808e+01 4.30416e+01 -8.89822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41532e+04 -1.50383e+04 -1.23244e+05 3.07949e+04 -9.24495e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 -1.23272e+00 1.83164e-04 DD step 111874999 load imb.: force 21.0% Step Time Lambda 111875000 2237500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21244e+03 1.16648e+04 2.26028e+01 6.99036e+01 -8.92247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34153e+04 -1.50002e+04 -1.22670e+05 3.03773e+04 -9.22931e+04 Temperature Pressure (bar) Constr. rmsd 2.97519e+02 -3.56005e+01 1.93324e-04 DD step 111879999 load imb.: force 23.7% Step Time Lambda 111880000 2237600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06005e+03 1.18030e+04 2.09988e+01 8.25128e+01 -8.97707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37914e+04 -1.48210e+04 -1.23417e+05 3.04231e+04 -9.29935e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 2.84354e+01 1.90043e-04 DD step 111884999 load imb.: force 21.9% Step Time Lambda 111885000 2237700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01416e+03 1.20921e+04 2.06808e+01 8.46926e+01 -8.90835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43929e+04 -1.51780e+04 -1.23443e+05 3.06497e+04 -9.27930e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 3.32941e+01 2.07481e-04 DD step 111889999 load imb.: force 21.2% Step Time Lambda 111890000 2237800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93533e+03 1.20208e+04 8.29047e+00 6.09215e+01 -8.95573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39189e+04 -1.50317e+04 -1.23483e+05 3.04021e+04 -9.30805e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 4.71682e-01 2.00214e-04 DD step 111894999 load imb.: force 23.3% Step Time Lambda 111895000 2237900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08529e+03 1.19323e+04 2.25025e+01 5.51679e+01 -8.90259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35063e+04 -1.49982e+04 -1.22435e+05 3.01492e+04 -9.22859e+04 Temperature Pressure (bar) Constr. rmsd 2.95284e+02 4.33546e+01 1.84625e-04 DD step 111899999 load imb.: force 22.2% Step Time Lambda 111900000 2238000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14386e+03 1.19170e+04 1.71882e+01 7.15323e+01 -8.97588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36476e+04 -1.49091e+04 -1.23166e+05 3.07663e+04 -9.23996e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 4.66690e+01 1.82815e-04 DD step 111904999 load imb.: force 26.5% Step Time Lambda 111905000 2238100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.17893e+04 1.56627e+01 4.10092e+01 -8.89541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32718e+04 -1.48264e+04 -1.22082e+05 3.07872e+04 -9.12951e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 -3.34612e+01 1.93243e-04 DD step 111909999 load imb.: force 21.5% Step Time Lambda 111910000 2238200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20078e+03 1.17753e+04 7.31230e+00 6.24748e+01 -8.93968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33260e+04 -1.49671e+04 -1.22644e+05 3.05455e+04 -9.20985e+04 Temperature Pressure (bar) Constr. rmsd 2.99166e+02 1.81058e+01 1.88677e-04 DD step 111914999 load imb.: force 24.5% Step Time Lambda 111915000 2238300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18353e+03 1.18725e+04 1.52970e+01 6.53460e+01 -8.94579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36450e+04 -1.50065e+04 -1.22973e+05 3.06359e+04 -9.23369e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 2.01257e+00 1.91109e-04 DD step 111919999 load imb.: force 23.3% Step Time Lambda 111920000 2238400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17032e+03 1.21335e+04 1.11488e+01 5.67291e+01 -8.94504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38357e+04 -1.50492e+04 -1.22964e+05 3.04348e+04 -9.25288e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 -2.94403e+01 2.05700e-04 DD step 111924999 load imb.: force 21.7% Step Time Lambda 111925000 2238500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13173e+03 1.19395e+04 2.11878e+01 5.75462e+01 -8.98115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31969e+04 -1.49752e+04 -1.22834e+05 3.05731e+04 -9.22604e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 -1.07532e+02 1.95120e-04 DD step 111929999 load imb.: force 23.5% Step Time Lambda 111930000 2238600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04829e+03 1.18233e+04 1.40908e+01 6.60814e+01 -8.94425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32299e+04 -1.49224e+04 -1.22643e+05 3.02986e+04 -9.23444e+04 Temperature Pressure (bar) Constr. rmsd 2.96748e+02 -8.65607e+01 1.84568e-04 DD step 111934999 load imb.: force 24.9% Step Time Lambda 111935000 2238700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95287e+03 1.18853e+04 9.32099e+00 8.15018e+01 -8.93712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41017e+04 -1.50072e+04 -1.23551e+05 3.06493e+04 -9.29018e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 1.10390e+01 1.99182e-04 DD step 111939999 load imb.: force 19.4% Step Time Lambda 111940000 2238800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19680e+03 1.18794e+04 3.16522e+01 7.76856e+01 -8.90611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39699e+04 -1.49166e+04 -1.22762e+05 3.05282e+04 -9.22340e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 4.40123e+01 1.87256e-04 DD step 111944999 load imb.: force 23.7% Step Time Lambda 111945000 2238900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09855e+03 1.18254e+04 2.05775e+01 3.60090e+01 -8.89615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38604e+04 -1.49540e+04 -1.22795e+05 3.11724e+04 -9.16230e+04 Temperature Pressure (bar) Constr. rmsd 3.05305e+02 4.25895e+01 2.00891e-04 DD step 111949999 load imb.: force 22.8% Step Time Lambda 111950000 2239000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92261e+03 1.18372e+04 2.30359e+01 6.57735e+01 -8.88759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36132e+04 -1.50069e+04 -1.22647e+05 3.07515e+04 -9.18959e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -9.54081e+01 1.97598e-04 DD step 111954999 load imb.: force 25.1% Step Time Lambda 111955000 2239100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08328e+03 1.18564e+04 2.65851e+01 6.06296e+01 -8.90216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38355e+04 -1.49433e+04 -1.22774e+05 3.04039e+04 -9.23697e+04 Temperature Pressure (bar) Constr. rmsd 2.97779e+02 7.20763e+00 1.86964e-04 DD step 111959999 load imb.: force 22.4% Step Time Lambda 111960000 2239200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85386e+03 1.18776e+04 2.17929e+01 8.69231e+01 -8.96202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45437e+04 -1.49817e+04 -1.24305e+05 3.02711e+04 -9.40342e+04 Temperature Pressure (bar) Constr. rmsd 2.96478e+02 3.73104e+01 2.06206e-04 DD step 111964999 load imb.: force 23.9% Step Time Lambda 111965000 2239300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15036e+03 1.19130e+04 2.89886e+01 7.08308e+01 -8.93906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43520e+04 -1.50567e+04 -1.23636e+05 3.04077e+04 -9.32284e+04 Temperature Pressure (bar) Constr. rmsd 2.97816e+02 9.69454e+01 1.93241e-04 DD step 111969999 load imb.: force 21.4% Step Time Lambda 111970000 2239400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03335e+03 1.17518e+04 1.31747e+01 4.33337e+01 -8.89446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41162e+04 -1.49714e+04 -1.23191e+05 3.08107e+04 -9.23800e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -9.17599e+00 1.93399e-04 DD step 111974999 load imb.: force 20.6% Step Time Lambda 111975000 2239500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01120e+03 1.18872e+04 8.58177e+00 5.63375e+01 -8.93311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40099e+04 -1.49712e+04 -1.23349e+05 3.10505e+04 -9.22983e+04 Temperature Pressure (bar) Constr. rmsd 3.04112e+02 2.44260e+01 2.06731e-04 DD step 111979999 load imb.: force 24.8% Step Time Lambda 111980000 2239600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09592e+03 1.18345e+04 2.01752e+01 8.27131e+01 -8.96677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36836e+04 -1.49750e+04 -1.23293e+05 3.05010e+04 -9.27920e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 -1.43321e+01 2.01021e-04 DD step 111984999 load imb.: force 22.9% Step Time Lambda 111985000 2239700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96921e+03 1.18242e+04 2.37772e+01 4.66497e+01 -8.94098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44107e+04 -1.51628e+04 -1.24119e+05 3.06235e+04 -9.34960e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 2.13541e+01 2.01624e-04 DD step 111989999 load imb.: force 22.2% Step Time Lambda 111990000 2239800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21588e+03 1.17163e+04 9.01782e+00 5.84571e+01 -8.87188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35072e+04 -1.49100e+04 -1.22136e+05 3.02082e+04 -9.19281e+04 Temperature Pressure (bar) Constr. rmsd 2.95863e+02 9.01891e+01 1.95300e-04 DD step 111994999 load imb.: force 21.8% Step Time Lambda 111995000 2239900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07340e+03 1.18491e+04 1.87945e+01 8.21940e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37171e+04 -1.49791e+04 -1.23089e+05 3.04556e+04 -9.26334e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 -4.91905e+00 1.93138e-04 DD step 111999999 load imb.: force 20.8% Step Time Lambda 112000000 2240000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14302e+03 1.19181e+04 2.76901e+01 4.91014e+01 -8.97400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37655e+04 -1.51577e+04 -1.23525e+05 3.03026e+04 -9.32227e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 1.13321e+01 2.00306e-04 DD step 112004999 load imb.: force 26.8% Step Time Lambda 112005000 2240100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05034e+03 1.18213e+04 2.71480e+01 5.91378e+01 -8.88536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37192e+04 -1.50694e+04 -1.22684e+05 3.08637e+04 -9.18205e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 5.92499e+01 1.94594e-04 DD step 112009999 load imb.: force 22.7% Step Time Lambda 112010000 2240200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07175e+03 1.21012e+04 1.92848e+01 5.89203e+01 -8.93265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41169e+04 -1.50894e+04 -1.23282e+05 3.04410e+04 -9.28407e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 -4.30952e+01 1.95185e-04 DD step 112014999 load imb.: force 23.7% Step Time Lambda 112015000 2240300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12784e+03 1.16714e+04 1.33100e+01 8.67296e+01 -8.92804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38240e+04 -1.48764e+04 -1.23082e+05 3.11085e+04 -9.19730e+04 Temperature Pressure (bar) Constr. rmsd 3.04680e+02 -4.68502e+01 2.07840e-04 DD step 112019999 load imb.: force 22.3% Step Time Lambda 112020000 2240400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15739e+03 1.19436e+04 1.09862e+01 7.88990e+01 -8.94329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41012e+04 -1.50802e+04 -1.23423e+05 3.02445e+04 -9.31789e+04 Temperature Pressure (bar) Constr. rmsd 2.96218e+02 -2.41785e+01 1.83583e-04 Writing checkpoint, step 112021995 at Sat Apr 4 14:39:02 2015 DD step 112024999 load imb.: force 24.6% Step Time Lambda 112025000 2240500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00503e+03 1.18028e+04 1.20710e+01 7.27495e+01 -8.92856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38807e+04 -1.49084e+04 -1.23182e+05 3.11586e+04 -9.20233e+04 Temperature Pressure (bar) Constr. rmsd 3.05171e+02 6.51953e+01 2.01388e-04 DD step 112029999 load imb.: force 22.9% Step Time Lambda 112030000 2240600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12605e+03 1.18775e+04 1.86199e+01 5.37717e+01 -8.95764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37356e+04 -1.49800e+04 -1.23216e+05 3.05256e+04 -9.26904e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 -7.90600e+00 2.00992e-04 DD step 112034999 load imb.: force 21.1% Step Time Lambda 112035000 2240700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10519e+03 1.17983e+04 3.12189e+01 5.18937e+01 -8.88809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34748e+04 -1.49723e+04 -1.22341e+05 3.06581e+04 -9.16833e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -1.10865e+00 1.86391e-04 DD step 112039999 load imb.: force 27.8% Step Time Lambda 112040000 2240800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91698e+03 1.20567e+04 1.32068e+01 6.51798e+01 -8.93391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47321e+04 -1.50895e+04 -1.24109e+05 3.04852e+04 -9.36234e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 2.53867e-01 1.88717e-04 DD step 112044999 load imb.: force 25.0% Step Time Lambda 112045000 2240900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87165e+03 1.20338e+04 1.78008e+01 4.83030e+01 -8.92360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44000e+04 -1.50691e+04 -1.23734e+05 3.03321e+04 -9.34015e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 -2.76668e+00 1.92463e-04 DD step 112049999 load imb.: force 21.1% Step Time Lambda 112050000 2241000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19528e+03 1.20721e+04 1.26703e+01 7.51026e+01 -8.93274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42889e+04 -1.52768e+04 -1.23538e+05 3.06973e+04 -9.28405e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 -1.31796e+02 2.01023e-04 DD step 112054999 load imb.: force 24.1% Step Time Lambda 112055000 2241100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03780e+03 1.18199e+04 1.59396e+01 5.86393e+01 -8.89849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40163e+04 -1.51138e+04 -1.23183e+05 3.11148e+04 -9.20678e+04 Temperature Pressure (bar) Constr. rmsd 3.04742e+02 4.19873e+01 2.01560e-04 DD step 112059999 load imb.: force 20.8% Step Time Lambda 112060000 2241200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17140e+03 1.19961e+04 1.62895e+01 5.64292e+01 -8.95781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41223e+04 -1.50913e+04 -1.23551e+05 3.01798e+04 -9.33716e+04 Temperature Pressure (bar) Constr. rmsd 2.95585e+02 -3.04551e+00 1.89900e-04 DD step 112064999 load imb.: force 22.5% Step Time Lambda 112065000 2241300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93516e+03 1.20937e+04 3.19718e+01 4.90502e+01 -8.90155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46429e+04 -1.49843e+04 -1.23533e+05 3.11394e+04 -9.23934e+04 Temperature Pressure (bar) Constr. rmsd 3.04983e+02 1.12653e+02 1.99592e-04 DD step 112069999 load imb.: force 24.2% Step Time Lambda 112070000 2241400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95829e+03 1.21488e+04 2.01776e+01 6.52420e+01 -8.92064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45203e+04 -1.49695e+04 -1.23504e+05 3.04066e+04 -9.30972e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 -5.44276e+01 1.98697e-04 DD step 112074999 load imb.: force 23.7% Step Time Lambda 112075000 2241500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12147e+03 1.18896e+04 9.92982e+00 7.35574e+01 -8.94510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42964e+04 -1.50185e+04 -1.23671e+05 3.05072e+04 -9.31642e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 2.08036e+01 1.94183e-04 DD step 112079999 load imb.: force 26.2% Step Time Lambda 112080000 2241600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07410e+03 1.20100e+04 1.42686e+01 7.04275e+01 -8.91709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36876e+04 -1.49125e+04 -1.22602e+05 3.08967e+04 -9.17054e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 -7.86105e+01 2.09923e-04 DD step 112084999 load imb.: force 21.0% Step Time Lambda 112085000 2241700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13159e+03 1.19227e+04 1.81546e+01 6.77403e+01 -8.94652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33296e+04 -1.51688e+04 -1.22823e+05 3.00858e+04 -9.27376e+04 Temperature Pressure (bar) Constr. rmsd 2.94663e+02 -6.89492e+01 1.94997e-04 DD step 112089999 load imb.: force 24.7% Step Time Lambda 112090000 2241800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06378e+03 1.19036e+04 2.00063e+01 6.67142e+01 -8.92408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38577e+04 -1.50892e+04 -1.23134e+05 3.09607e+04 -9.21730e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 -5.77852e+01 1.99713e-04 DD step 112094999 load imb.: force 23.8% Step Time Lambda 112095000 2241900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89572e+03 1.17299e+04 3.06283e+01 5.86192e+01 -8.91410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36076e+04 -1.49436e+04 -1.22977e+05 3.09324e+04 -9.20449e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 8.38543e+01 2.00117e-04 DD step 112099999 load imb.: force 28.1% Step Time Lambda 112100000 2242000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99032e+03 1.18582e+04 1.84245e+01 7.65821e+01 -8.90724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44016e+04 -1.49787e+04 -1.23509e+05 3.05174e+04 -9.29918e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 1.91160e+01 1.88233e-04 DD step 112104999 load imb.: force 24.2% Step Time Lambda 112105000 2242100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20231e+03 1.19062e+04 1.18631e+01 6.34517e+01 -8.93433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.51763e+04 -1.23422e+05 3.07011e+04 -9.27212e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 8.61932e+01 1.96029e-04 DD step 112109999 load imb.: force 19.6% Step Time Lambda 112110000 2242200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04932e+03 1.18731e+04 1.85127e+01 5.89829e+01 -8.91607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39239e+04 -1.47977e+04 -1.22882e+05 3.07165e+04 -9.21659e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 8.60368e+01 2.01094e-04 DD step 112114999 load imb.: force 24.8% Step Time Lambda 112115000 2242300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91310e+03 1.18283e+04 2.05761e+01 6.38738e+01 -8.95903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39237e+04 -1.50222e+04 -1.23710e+05 3.06743e+04 -9.30361e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -3.36975e+01 1.91419e-04 DD step 112119999 load imb.: force 21.7% Step Time Lambda 112120000 2242400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09343e+03 1.17375e+04 2.02207e+01 5.31223e+01 -8.89713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42285e+04 -1.50086e+04 -1.23304e+05 3.07068e+04 -9.25973e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 3.52775e+01 1.97079e-04 DD step 112124999 load imb.: force 20.5% Step Time Lambda 112125000 2242500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01584e+03 1.17751e+04 3.03784e+01 5.37502e+01 -8.93619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43362e+04 -1.48622e+04 -1.23685e+05 3.07307e+04 -9.29546e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 4.16761e+00 1.94000e-04 DD step 112129999 load imb.: force 24.6% Step Time Lambda 112130000 2242600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91647e+03 1.17572e+04 3.74789e+01 6.46754e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35997e+04 -1.49307e+04 -1.22904e+05 3.07447e+04 -9.21592e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 -3.83707e+01 1.95056e-04 DD step 112134999 load imb.: force 26.9% Step Time Lambda 112135000 2242700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91151e+03 1.18838e+04 2.49666e+01 6.10557e+01 -8.91269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37364e+04 -1.51045e+04 -1.23087e+05 3.08120e+04 -9.22745e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 -4.05033e+01 2.00321e-04 DD step 112139999 load imb.: force 22.5% Step Time Lambda 112140000 2242800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03858e+03 1.19708e+04 1.45153e+01 7.82901e+01 -8.93314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40714e+04 -1.51130e+04 -1.23414e+05 3.10607e+04 -9.23529e+04 Temperature Pressure (bar) Constr. rmsd 3.04212e+02 4.65296e+00 2.01567e-04 DD step 112144999 load imb.: force 22.3% Step Time Lambda 112145000 2242900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13465e+03 1.20165e+04 1.33338e+01 6.22148e+01 -8.90473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42559e+04 -1.50474e+04 -1.23124e+05 3.08813e+04 -9.22428e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 1.01692e+00 1.94649e-04 DD step 112149999 load imb.: force 26.9% Step Time Lambda 112150000 2243000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15028e+03 1.18883e+04 1.49700e+01 5.48010e+01 -8.90177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38086e+04 -1.49992e+04 -1.22717e+05 3.06731e+04 -9.20441e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -9.50293e+01 1.99730e-04 DD step 112154999 load imb.: force 22.1% Step Time Lambda 112155000 2243100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15189e+03 1.17844e+04 1.45522e+01 5.48876e+01 -8.95611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35644e+04 -1.50090e+04 -1.23129e+05 3.03532e+04 -9.27756e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 1.60378e+01 1.99913e-04 DD step 112159999 load imb.: force 24.8% Step Time Lambda 112160000 2243200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00073e+03 1.18428e+04 1.68639e+01 6.39681e+01 -8.99244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35659e+04 -1.49464e+04 -1.23512e+05 3.02568e+04 -9.32556e+04 Temperature Pressure (bar) Constr. rmsd 2.96338e+02 -5.72621e+01 2.05933e-04 DD step 112164999 load imb.: force 23.1% Step Time Lambda 112165000 2243300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94270e+03 1.19804e+04 1.18183e+01 5.73572e+01 -8.90297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43175e+04 -1.50665e+04 -1.23421e+05 3.04057e+04 -9.30157e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 -5.72408e-01 2.02637e-04 DD step 112169999 load imb.: force 23.1% Step Time Lambda 112170000 2243400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13651e+03 1.18578e+04 1.02400e+01 4.98335e+01 -8.95912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39233e+04 -1.51109e+04 -1.23571e+05 3.03026e+04 -9.32684e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 -6.87641e+01 1.80463e-04 DD step 112174999 load imb.: force 22.4% Step Time Lambda 112175000 2243500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95725e+03 1.20442e+04 1.58485e+01 6.19371e+01 -8.95963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35791e+04 -1.50655e+04 -1.23162e+05 3.08274e+04 -9.23343e+04 Temperature Pressure (bar) Constr. rmsd 3.01927e+02 5.09419e+01 1.96570e-04 DD step 112179999 load imb.: force 22.1% Step Time Lambda 112180000 2243600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17231e+03 1.21013e+04 2.21974e+01 5.96307e+01 -8.92250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46465e+04 -1.50767e+04 -1.23593e+05 3.08797e+04 -9.27130e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 9.21589e+01 2.15558e-04 DD step 112184999 load imb.: force 24.2% Step Time Lambda 112185000 2243700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02154e+03 1.19260e+04 1.30729e+01 5.37646e+01 -8.97605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40946e+04 -1.51148e+04 -1.23956e+05 3.08869e+04 -9.30687e+04 Temperature Pressure (bar) Constr. rmsd 3.02510e+02 -4.13012e+01 2.03339e-04 DD step 112189999 load imb.: force 20.7% Step Time Lambda 112190000 2243800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89064e+03 1.18560e+04 3.03432e+01 4.89350e+01 -8.91520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37760e+04 -1.49496e+04 -1.23052e+05 3.06547e+04 -9.23970e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 1.67162e+01 1.98627e-04 DD step 112194999 load imb.: force 20.1% Step Time Lambda 112195000 2243900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14473e+03 1.18149e+04 2.53805e+01 6.41638e+01 -8.88064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.49578e+04 -1.23238e+05 3.08522e+04 -9.23862e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 4.73330e+01 2.12432e-04 DD step 112199999 load imb.: force 20.1% Step Time Lambda 112200000 2244000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00524e+03 1.17425e+04 3.03702e+01 3.40993e+01 -8.92970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34627e+04 -1.48133e+04 -1.22761e+05 3.05633e+04 -9.21975e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 -1.91987e+01 1.98423e-04 DD step 112204999 load imb.: force 22.2% Step Time Lambda 112205000 2244100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12618e+03 1.17887e+04 2.41639e+01 5.11201e+01 -8.97502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38556e+04 -1.50244e+04 -1.23640e+05 3.05388e+04 -9.31012e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 -5.49157e+01 1.77906e-04 DD step 112209999 load imb.: force 21.1% Step Time Lambda 112210000 2244200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97885e+03 1.19336e+04 2.00314e+01 5.01085e+01 -8.97423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35252e+04 -1.49777e+04 -1.23263e+05 3.11193e+04 -9.21434e+04 Temperature Pressure (bar) Constr. rmsd 3.04786e+02 3.79602e+00 2.08569e-04 DD step 112214999 load imb.: force 22.9% Step Time Lambda 112215000 2244300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98466e+03 1.17123e+04 1.16177e+01 4.50961e+01 -8.94721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31863e+04 -1.49973e+04 -1.22902e+05 3.06802e+04 -9.22218e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 8.36697e-01 2.05050e-04 DD step 112219999 load imb.: force 25.7% Step Time Lambda 112220000 2244400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07770e+03 1.19211e+04 8.81041e+00 6.27788e+01 -8.91710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41019e+04 -1.51386e+04 -1.23341e+05 3.11415e+04 -9.21996e+04 Temperature Pressure (bar) Constr. rmsd 3.05003e+02 3.37185e+00 2.03524e-04 DD step 112224999 load imb.: force 22.4% Step Time Lambda 112225000 2244500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11004e+03 1.19911e+04 1.04971e+01 7.57594e+01 -8.83679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42780e+04 -1.49988e+04 -1.22457e+05 3.06204e+04 -9.18368e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 -1.78357e+01 2.00255e-04 DD step 112229999 load imb.: force 18.7% Step Time Lambda 112230000 2244600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06003e+03 1.16597e+04 1.99044e+01 5.67325e+01 -8.96177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40907e+04 -1.49083e+04 -1.23820e+05 3.11046e+04 -9.27157e+04 Temperature Pressure (bar) Constr. rmsd 3.04642e+02 5.87369e+01 1.86034e-04 DD step 112234999 load imb.: force 24.4% Step Time Lambda 112235000 2244700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20904e+03 1.18633e+04 1.10160e+01 5.58216e+01 -8.91929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41111e+04 -1.50625e+04 -1.23227e+05 3.07035e+04 -9.25239e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 3.55127e+01 2.06182e-04 DD step 112239999 load imb.: force 26.3% Step Time Lambda 112240000 2244800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02407e+03 1.18687e+04 2.00859e+01 6.90685e+01 -8.92758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41548e+04 -1.50895e+04 -1.23538e+05 3.16058e+04 -9.19324e+04 Temperature Pressure (bar) Constr. rmsd 3.09551e+02 1.19607e+02 2.03775e-04 DD step 112244999 load imb.: force 24.1% Step Time Lambda 112245000 2244900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92409e+03 1.21151e+04 2.78191e+01 6.98053e+01 -8.89149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48721e+04 -1.52421e+04 -1.23892e+05 3.06116e+04 -9.32807e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 5.67711e+00 1.96534e-04 DD step 112249999 load imb.: force 22.8% Step Time Lambda 112250000 2245000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11958e+03 1.18889e+04 1.71289e+01 5.49831e+01 -8.93586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35989e+04 -1.49627e+04 -1.22839e+05 3.06235e+04 -9.22160e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 -3.11513e-01 1.99034e-04 DD step 112254999 load imb.: force 22.2% Step Time Lambda 112255000 2245100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90705e+03 1.17534e+04 1.40914e+01 7.41210e+01 -8.86212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44467e+04 -1.48972e+04 -1.23216e+05 3.05303e+04 -9.26861e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 5.61915e+01 1.91236e-04 DD step 112259999 load imb.: force 21.6% Step Time Lambda 112260000 2245200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16317e+03 1.18436e+04 2.39473e+01 4.36509e+01 -8.95461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45078e+04 -1.49567e+04 -1.23936e+05 3.06047e+04 -9.33315e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 1.35638e+02 1.96329e-04 DD step 112264999 load imb.: force 24.5% Step Time Lambda 112265000 2245300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14272e+03 1.20652e+04 2.09917e+01 5.54175e+01 -8.91403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41627e+04 -1.51499e+04 -1.23169e+05 3.03836e+04 -9.27851e+04 Temperature Pressure (bar) Constr. rmsd 2.97580e+02 3.17812e+00 1.88979e-04 DD step 112269999 load imb.: force 22.2% Step Time Lambda 112270000 2245400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16643e+03 1.18174e+04 2.08490e+01 5.39635e+01 -8.92804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39767e+04 -1.50660e+04 -1.23264e+05 3.01924e+04 -9.30720e+04 Temperature Pressure (bar) Constr. rmsd 2.95708e+02 -3.71023e+01 1.90286e-04 DD step 112274999 load imb.: force 25.4% Step Time Lambda 112275000 2245500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10181e+03 1.17597e+04 2.21411e+01 8.17587e+01 -8.95589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32945e+04 -1.49508e+04 -1.22839e+05 3.06364e+04 -9.22024e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 -7.55048e+01 1.80069e-04 DD step 112279999 load imb.: force 24.1% Step Time Lambda 112280000 2245600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15018e+03 1.18954e+04 2.08687e+01 7.47539e+01 -8.91089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39897e+04 -1.51216e+04 -1.23079e+05 3.02181e+04 -9.28608e+04 Temperature Pressure (bar) Constr. rmsd 2.95959e+02 1.31921e+02 1.95227e-04 DD step 112284999 load imb.: force 26.0% Step Time Lambda 112285000 2245700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00131e+03 1.18000e+04 1.18128e+01 6.61067e+01 -8.91934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37145e+04 -1.49425e+04 -1.22971e+05 3.01883e+04 -9.27828e+04 Temperature Pressure (bar) Constr. rmsd 2.95668e+02 -2.75641e+01 1.92406e-04 DD step 112289999 load imb.: force 19.9% Step Time Lambda 112290000 2245800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96187e+03 1.20352e+04 2.34345e+01 6.21038e+01 -8.87423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38257e+04 -1.49902e+04 -1.22476e+05 3.05628e+04 -9.19127e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 -1.37317e+01 1.93281e-04 DD step 112294999 load imb.: force 22.6% Step Time Lambda 112295000 2245900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05115e+03 1.20333e+04 8.76379e+00 4.98141e+01 -8.94672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40975e+04 -1.51295e+04 -1.23551e+05 3.01012e+04 -9.34500e+04 Temperature Pressure (bar) Constr. rmsd 2.94814e+02 -1.08366e+00 1.97494e-04 DD step 112299999 load imb.: force 25.7% Step Time Lambda 112300000 2246000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97034e+03 1.20559e+04 1.59371e+01 5.80941e+01 -8.91891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41613e+04 -1.49925e+04 -1.23243e+05 3.06796e+04 -9.25630e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 9.48029e+01 2.15080e-04 DD step 112304999 load imb.: force 21.8% Step Time Lambda 112305000 2246100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08675e+03 1.19529e+04 2.84977e+01 6.30638e+01 -8.89744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47220e+04 -1.53154e+04 -1.23881e+05 3.06702e+04 -9.32104e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 -7.48021e+00 1.97940e-04 DD step 112309999 load imb.: force 23.7% Step Time Lambda 112310000 2246200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01046e+03 1.19651e+04 1.41786e+01 5.99572e+01 -8.99805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42060e+04 -1.50023e+04 -1.24139e+05 3.01095e+04 -9.40296e+04 Temperature Pressure (bar) Constr. rmsd 2.94896e+02 -5.90085e+01 1.91293e-04 DD step 112314999 load imb.: force 21.2% Step Time Lambda 112315000 2246300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03068e+03 1.18054e+04 2.19345e+01 6.76271e+01 -8.89650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34811e+04 -1.49593e+04 -1.22480e+05 3.07413e+04 -9.17385e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -6.10383e+01 1.88599e-04 DD step 112319999 load imb.: force 28.2% Step Time Lambda 112320000 2246400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11955e+03 1.17782e+04 3.41866e+01 7.81721e+01 -8.99125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42235e+04 -1.49889e+04 -1.24115e+05 3.06410e+04 -9.34738e+04 Temperature Pressure (bar) Constr. rmsd 3.00101e+02 7.06269e+01 1.92171e-04 DD step 112324999 load imb.: force 23.0% Step Time Lambda 112325000 2246500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08792e+03 1.19898e+04 2.04970e+01 3.74951e+01 -8.92026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47626e+04 -1.50287e+04 -1.23858e+05 3.13182e+04 -9.25399e+04 Temperature Pressure (bar) Constr. rmsd 3.06734e+02 -2.53611e+01 1.99084e-04 DD step 112329999 load imb.: force 19.7% Step Time Lambda 112330000 2246600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15793e+03 1.17788e+04 2.10637e+01 6.18206e+01 -8.95453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41205e+04 -1.52039e+04 -1.23850e+05 3.08533e+04 -9.29967e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 -3.68820e+01 2.04592e-04 DD step 112334999 load imb.: force 22.2% Step Time Lambda 112335000 2246700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05028e+03 1.18144e+04 2.03018e+01 5.40478e+01 -8.92176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40843e+04 -1.51067e+04 -1.23470e+05 3.10021e+04 -9.24674e+04 Temperature Pressure (bar) Constr. rmsd 3.03638e+02 -6.02474e+00 1.89619e-04 DD step 112339999 load imb.: force 22.1% Step Time Lambda 112340000 2246800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12333e+03 1.20053e+04 1.20568e+01 5.57499e+01 -8.92228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44600e+04 -1.50504e+04 -1.23537e+05 3.05080e+04 -9.30288e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 7.09437e+01 1.81683e-04 DD step 112344999 load imb.: force 25.9% Step Time Lambda 112345000 2246900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15913e+03 1.17776e+04 2.39763e+01 5.24595e+01 -8.93497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37350e+04 -1.49581e+04 -1.23030e+05 3.03834e+04 -9.26462e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 5.22554e+01 2.01677e-04 DD step 112349999 load imb.: force 24.3% Step Time Lambda 112350000 2247000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03810e+03 1.20835e+04 2.27063e+01 5.41385e+01 -8.92804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43474e+04 -1.50804e+04 -1.23510e+05 3.05113e+04 -9.29985e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 2.57310e+01 1.89564e-04 DD step 112354999 load imb.: force 24.3% Step Time Lambda 112355000 2247100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04070e+03 1.19603e+04 2.20738e+01 5.39068e+01 -8.90589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37651e+04 -1.50203e+04 -1.22767e+05 3.08573e+04 -9.19100e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 -9.00426e+01 2.02238e-04 DD step 112359999 load imb.: force 24.6% Step Time Lambda 112360000 2247200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18969e+03 1.19657e+04 2.94254e+01 5.54496e+01 -8.94845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44282e+04 -1.51579e+04 -1.23830e+05 3.05463e+04 -9.32841e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -4.06740e+01 1.99135e-04 DD step 112364999 load imb.: force 21.2% Step Time Lambda 112365000 2247300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04256e+03 1.17666e+04 1.43522e+01 6.21398e+01 -8.96706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37548e+04 -1.50381e+04 -1.23578e+05 3.09283e+04 -9.26496e+04 Temperature Pressure (bar) Constr. rmsd 3.02915e+02 -2.41964e+01 1.99298e-04 DD step 112369999 load imb.: force 22.7% Step Time Lambda 112370000 2247400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16552e+03 1.18165e+04 1.62251e+01 5.13870e+01 -8.95084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37163e+04 -1.48869e+04 -1.23062e+05 3.11623e+04 -9.18997e+04 Temperature Pressure (bar) Constr. rmsd 3.05207e+02 8.91147e+01 1.98736e-04 DD step 112374999 load imb.: force 20.9% Step Time Lambda 112375000 2247500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12759e+03 1.19589e+04 2.74655e+01 4.95436e+01 -8.94835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.50099e+04 -1.23398e+05 3.05018e+04 -9.28966e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 -5.25970e+01 2.06312e-04 DD step 112379999 load imb.: force 22.2% Step Time Lambda 112380000 2247600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20882e+03 1.17918e+04 2.05050e+01 8.49527e+01 -8.95892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40005e+04 -1.51297e+04 -1.23613e+05 3.07785e+04 -9.28349e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 5.05706e+01 1.88043e-04 DD step 112384999 load imb.: force 27.8% Step Time Lambda 112385000 2247700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09761e+03 1.18335e+04 4.48023e+01 5.43478e+01 -8.88683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38371e+04 -1.48965e+04 -1.22572e+05 3.10695e+04 -9.15021e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 -3.13242e+01 2.05485e-04 DD step 112389999 load imb.: force 20.6% Step Time Lambda 112390000 2247800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07276e+03 1.18145e+04 3.37189e+01 5.15190e+01 -8.99201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32687e+04 -1.49988e+04 -1.23215e+05 3.05634e+04 -9.26518e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 5.09387e+01 1.90473e-04 DD step 112394999 load imb.: force 22.9% Step Time Lambda 112395000 2247900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85264e+03 1.18152e+04 2.14646e+01 6.92731e+01 -8.92566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39715e+04 -1.48536e+04 -1.23323e+05 3.05328e+04 -9.27904e+04 Temperature Pressure (bar) Constr. rmsd 2.99041e+02 -4.78665e+01 1.90639e-04 DD step 112399999 load imb.: force 22.5% Step Time Lambda 112400000 2248000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10365e+03 1.18595e+04 9.78524e+00 4.95344e+01 -8.90274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37671e+04 -1.49848e+04 -1.22757e+05 3.05583e+04 -9.21985e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 4.63737e+01 1.99997e-04 DD step 112404999 load imb.: force 21.3% Step Time Lambda 112405000 2248100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25477e+03 1.18979e+04 2.15637e+01 6.64329e+01 -8.89388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44784e+04 -1.50455e+04 -1.23222e+05 3.09814e+04 -9.22406e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 -2.84878e+01 2.03807e-04 DD step 112409999 load imb.: force 24.0% Step Time Lambda 112410000 2248200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15040e+03 1.19203e+04 1.89209e+01 5.81044e+01 -8.94287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42630e+04 -1.50123e+04 -1.23556e+05 3.01792e+04 -9.33770e+04 Temperature Pressure (bar) Constr. rmsd 2.95578e+02 -4.77578e+01 1.93342e-04 DD step 112414999 load imb.: force 25.1% Step Time Lambda 112415000 2248300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17506e+03 1.19530e+04 1.36867e+01 4.55554e+01 -8.93705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42188e+04 -1.51801e+04 -1.23582e+05 3.01221e+04 -9.34600e+04 Temperature Pressure (bar) Constr. rmsd 2.95020e+02 1.97209e+01 1.92569e-04 DD step 112419999 load imb.: force 23.0% Step Time Lambda 112420000 2248400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98379e+03 1.18577e+04 1.44055e+01 5.73745e+01 -8.96316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.49097e+04 -1.23659e+05 3.01396e+04 -9.35198e+04 Temperature Pressure (bar) Constr. rmsd 2.95191e+02 -1.17175e+02 1.91219e-04 DD step 112424999 load imb.: force 24.2% Step Time Lambda 112425000 2248500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20395e+03 1.19553e+04 1.85227e+01 6.00503e+01 -8.93338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40900e+04 -1.51811e+04 -1.23367e+05 3.11695e+04 -9.21976e+04 Temperature Pressure (bar) Constr. rmsd 3.05277e+02 -6.05266e+01 1.97959e-04 DD step 112429999 load imb.: force 23.9% Step Time Lambda 112430000 2248600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08109e+03 1.20284e+04 2.11719e+01 6.27602e+01 -9.00383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41826e+04 -1.51722e+04 -1.24200e+05 3.10288e+04 -9.31709e+04 Temperature Pressure (bar) Constr. rmsd 3.03899e+02 -2.71844e+01 1.92171e-04 DD step 112434999 load imb.: force 22.3% Step Time Lambda 112435000 2248700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01365e+03 1.19082e+04 2.68042e+01 6.24434e+01 -8.93444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39991e+04 -1.50769e+04 -1.23409e+05 3.10382e+04 -9.23711e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 1.13356e+01 2.05168e-04 DD step 112439999 load imb.: force 28.3% Step Time Lambda 112440000 2248800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11609e+03 1.17868e+04 1.48441e+01 4.80337e+01 -8.93946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35559e+04 -1.50518e+04 -1.23037e+05 3.06008e+04 -9.24357e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 -7.35731e+01 2.07420e-04 DD step 112444999 load imb.: force 25.6% Step Time Lambda 112445000 2248900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89846e+03 1.19730e+04 1.50203e+01 5.63517e+01 -8.93976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48557e+04 -1.50885e+04 -1.24399e+05 3.08250e+04 -9.35740e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 3.68955e+01 1.87851e-04 DD step 112449999 load imb.: force 21.3% Step Time Lambda 112450000 2249000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17633e+03 1.17967e+04 1.18110e+01 6.23518e+01 -8.93518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27489e+04 -1.48886e+04 -1.21942e+05 3.02181e+04 -9.17240e+04 Temperature Pressure (bar) Constr. rmsd 2.95960e+02 -1.19055e+02 2.01124e-04 DD step 112454999 load imb.: force 21.4% Step Time Lambda 112455000 2249100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09407e+03 1.18425e+04 3.27154e+01 6.36329e+01 -8.86060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41180e+04 -1.49407e+04 -1.22632e+05 3.07973e+04 -9.18344e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 -2.29385e+01 1.97162e-04 DD step 112459999 load imb.: force 25.6% Step Time Lambda 112460000 2249200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09289e+03 1.21266e+04 2.73096e+01 4.37801e+01 -8.87930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.50369e+04 -1.22996e+05 3.07081e+04 -9.22875e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 -3.43864e+00 1.99324e-04 DD step 112464999 load imb.: force 23.0% Step Time Lambda 112465000 2249300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19054e+03 1.20209e+04 1.38434e+01 6.21100e+01 -8.92721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37824e+04 -1.50065e+04 -1.22774e+05 3.09420e+04 -9.18316e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 2.81294e+01 1.94171e-04 DD step 112469999 load imb.: force 22.0% Step Time Lambda 112470000 2249400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13361e+03 1.18406e+04 2.45203e+01 6.13661e+01 -8.90431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39860e+04 -1.50901e+04 -1.23059e+05 3.04381e+04 -9.26211e+04 Temperature Pressure (bar) Constr. rmsd 2.98114e+02 3.37797e+01 1.90058e-04 DD step 112474999 load imb.: force 23.8% Step Time Lambda 112475000 2249500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03334e+03 1.19471e+04 1.51984e+01 7.89327e+01 -8.91095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35843e+04 -1.49855e+04 -1.22605e+05 3.07668e+04 -9.18379e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 4.53247e+01 1.95155e-04 DD step 112479999 load imb.: force 21.7% Step Time Lambda 112480000 2249600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01167e+03 1.18645e+04 3.32338e+01 7.13100e+01 -8.94066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32416e+04 -1.50135e+04 -1.22681e+05 3.06132e+04 -9.20679e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -2.07248e+01 1.85323e-04 DD step 112484999 load imb.: force 23.1% Step Time Lambda 112485000 2249700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15743e+03 1.19353e+04 2.25411e+01 5.82491e+01 -8.95057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40064e+04 -1.50402e+04 -1.23379e+05 3.07684e+04 -9.26105e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 -5.91036e+01 1.97457e-04 Writing checkpoint, step 112485775 at Sat Apr 4 14:54:02 2015 DD step 112489999 load imb.: force 25.7% Step Time Lambda 112490000 2249800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80666e+03 1.20103e+04 1.83329e+01 3.97706e+01 -8.92951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39556e+04 -1.51107e+04 -1.23486e+05 3.04889e+04 -9.29974e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 -4.04313e+01 2.00187e-04 DD step 112494999 load imb.: force 23.7% Step Time Lambda 112495000 2249900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87084e+03 1.18740e+04 2.75638e+01 5.09785e+01 -8.90190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42132e+04 -1.50410e+04 -1.23450e+05 2.99753e+04 -9.34745e+04 Temperature Pressure (bar) Constr. rmsd 2.93582e+02 1.48582e+01 1.92887e-04 DD step 112499999 load imb.: force 20.1% Step Time Lambda 112500000 2250000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21852e+03 1.20747e+04 1.44299e+01 4.06819e+01 -8.98914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40837e+04 -1.50331e+04 -1.23660e+05 3.05987e+04 -9.30611e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 6.85829e+01 1.95350e-04 DD step 112504999 load imb.: force 21.5% Step Time Lambda 112505000 2250100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06690e+03 1.19855e+04 1.50796e+01 5.19530e+01 -8.91409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43821e+04 -1.50931e+04 -1.23497e+05 3.10660e+04 -9.24308e+04 Temperature Pressure (bar) Constr. rmsd 3.04263e+02 8.95968e+01 2.08660e-04 DD step 112509999 load imb.: force 23.2% Step Time Lambda 112510000 2250200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12257e+03 1.19305e+04 2.62594e+01 7.56625e+01 -8.91211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38343e+04 -1.50843e+04 -1.22885e+05 3.11058e+04 -9.17789e+04 Temperature Pressure (bar) Constr. rmsd 3.04654e+02 1.34970e+02 2.02899e-04 DD step 112514999 load imb.: force 18.7% Step Time Lambda 112515000 2250300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93097e+03 1.19128e+04 1.23673e+01 5.97074e+01 -8.94895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39789e+04 -1.49927e+04 -1.23545e+05 3.05615e+04 -9.29838e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 -1.06080e+01 1.84457e-04 DD step 112519999 load imb.: force 22.8% Step Time Lambda 112520000 2250400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13115e+03 1.21283e+04 1.56059e+01 8.35089e+01 -8.88718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47044e+04 -1.51713e+04 -1.23389e+05 3.06218e+04 -9.27671e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -1.62173e+01 1.91057e-04 DD step 112524999 load imb.: force 21.9% Step Time Lambda 112525000 2250500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91544e+03 1.17864e+04 1.48807e+01 4.82653e+01 -8.91970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36641e+04 -1.49049e+04 -1.23001e+05 3.03346e+04 -9.26663e+04 Temperature Pressure (bar) Constr. rmsd 2.97101e+02 5.58109e+01 1.91625e-04 DD step 112529999 load imb.: force 22.0% Step Time Lambda 112530000 2250600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97911e+03 1.18227e+04 1.55774e+01 8.27069e+01 -8.91902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41092e+04 -1.51649e+04 -1.23564e+05 3.00619e+04 -9.35024e+04 Temperature Pressure (bar) Constr. rmsd 2.94429e+02 -1.14153e+02 1.84477e-04 DD step 112534999 load imb.: force 21.8% Step Time Lambda 112535000 2250700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04765e+03 1.18939e+04 1.48401e+01 6.03357e+01 -8.92203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38767e+04 -1.48319e+04 -1.22912e+05 3.02537e+04 -9.26585e+04 Temperature Pressure (bar) Constr. rmsd 2.96308e+02 -4.58470e+01 1.93720e-04 DD step 112539999 load imb.: force 23.2% Step Time Lambda 112540000 2250800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02065e+03 1.17619e+04 2.14755e+01 5.62488e+01 -8.94642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33313e+04 -1.48295e+04 -1.22765e+05 3.04330e+04 -9.23317e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 -1.03172e+02 1.94451e-04 DD step 112544999 load imb.: force 22.5% Step Time Lambda 112545000 2250900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91575e+03 1.17605e+04 2.76554e+01 4.79240e+01 -8.92477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37939e+04 -1.49336e+04 -1.23223e+05 3.08160e+04 -9.24074e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 2.66507e+01 1.85103e-04 DD step 112549999 load imb.: force 24.2% Step Time Lambda 112550000 2251000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15488e+03 1.18599e+04 2.14851e+01 5.33347e+01 -8.87203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37205e+04 -1.50667e+04 -1.22418e+05 3.01761e+04 -9.22418e+04 Temperature Pressure (bar) Constr. rmsd 2.95548e+02 -1.73741e+01 1.89117e-04 DD step 112554999 load imb.: force 23.0% Step Time Lambda 112555000 2251100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10581e+03 1.17324e+04 2.23495e+01 4.82599e+01 -8.96118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40764e+04 -1.50233e+04 -1.23803e+05 3.07757e+04 -9.30269e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 1.97387e+01 1.95230e-04 DD step 112559999 load imb.: force 22.7% Step Time Lambda 112560000 2251200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01367e+03 1.17813e+04 8.70002e+00 5.55649e+01 -8.89806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.49348e+04 -1.23314e+05 3.07925e+04 -9.25218e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 -1.76077e+01 1.86810e-04 DD step 112564999 load imb.: force 22.2% Step Time Lambda 112565000 2251300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80900e+03 1.19075e+04 1.19901e+01 6.23851e+01 -8.94657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36046e+04 -1.49650e+04 -1.23244e+05 3.05578e+04 -9.26865e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 4.86903e+01 1.94060e-04 DD step 112569999 load imb.: force 19.1% Step Time Lambda 112570000 2251400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99823e+03 1.22965e+04 1.30744e+01 6.02990e+01 -8.93593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39193e+04 -1.51379e+04 -1.23048e+05 3.05946e+04 -9.24538e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -2.92574e+01 2.11570e-04 DD step 112574999 load imb.: force 21.0% Step Time Lambda 112575000 2251500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94502e+03 1.19053e+04 9.33919e+00 7.15490e+01 -8.94577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40991e+04 -1.49629e+04 -1.23589e+05 3.01328e+04 -9.34557e+04 Temperature Pressure (bar) Constr. rmsd 2.95124e+02 4.06005e+01 1.91730e-04 DD step 112579999 load imb.: force 21.2% Step Time Lambda 112580000 2251600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12360e+03 1.20532e+04 1.31489e+01 4.58746e+01 -9.00187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42953e+04 -1.51290e+04 -1.24207e+05 3.05673e+04 -9.36399e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 -4.67625e+01 1.98464e-04 DD step 112584999 load imb.: force 26.4% Step Time Lambda 112585000 2251700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98523e+03 1.19997e+04 1.74666e+01 5.83855e+01 -8.93725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46453e+04 -1.52338e+04 -1.24191e+05 3.08400e+04 -9.33507e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 -7.64294e+01 1.99662e-04 DD step 112589999 load imb.: force 21.8% Step Time Lambda 112590000 2251800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19832e+03 1.20154e+04 1.15241e+01 7.48854e+01 -8.96667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43322e+04 -1.51267e+04 -1.23826e+05 3.06785e+04 -9.31471e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -3.89811e+01 1.93955e-04 DD step 112594999 load imb.: force 22.9% Step Time Lambda 112595000 2251900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22755e+03 1.17926e+04 9.57796e+00 6.67093e+01 -8.93400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36147e+04 -1.49525e+04 -1.22811e+05 3.05389e+04 -9.22718e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 -3.33712e+01 1.95507e-04 DD step 112599999 load imb.: force 21.0% Step Time Lambda 112600000 2252000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07914e+03 1.19899e+04 2.16297e+01 5.47378e+01 -8.84962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39557e+04 -1.49123e+04 -1.22219e+05 3.03265e+04 -9.18922e+04 Temperature Pressure (bar) Constr. rmsd 2.97021e+02 2.91625e+01 1.84645e-04 DD step 112604999 load imb.: force 21.0% Step Time Lambda 112605000 2252100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04967e+03 1.19189e+04 1.39357e+01 4.94041e+01 -8.93286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38518e+04 -1.49478e+04 -1.23096e+05 3.04406e+04 -9.26556e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 -9.55779e+01 2.05111e-04 DD step 112609999 load imb.: force 26.6% Step Time Lambda 112610000 2252200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96106e+03 1.18412e+04 2.47731e+01 4.20286e+01 -8.92473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38871e+04 -1.48957e+04 -1.23161e+05 3.09163e+04 -9.22448e+04 Temperature Pressure (bar) Constr. rmsd 3.02798e+02 3.70379e+01 1.98935e-04 DD step 112614999 load imb.: force 22.2% Step Time Lambda 112615000 2252300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96774e+03 1.19371e+04 1.41596e+01 5.25367e+01 -8.94328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41324e+04 -1.50757e+04 -1.23669e+05 3.05148e+04 -9.31545e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 1.16468e+01 2.06392e-04 DD step 112619999 load imb.: force 20.1% Step Time Lambda 112620000 2252400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07463e+03 1.18458e+04 1.00602e+01 4.58532e+01 -8.88266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40773e+04 -1.49611e+04 -1.22889e+05 3.05248e+04 -9.23638e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -6.16987e+01 1.98113e-04 DD step 112624999 load imb.: force 22.7% Step Time Lambda 112625000 2252500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18725e+03 1.19367e+04 1.49290e+01 5.62267e+01 -8.91603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38546e+04 -1.50104e+04 -1.22830e+05 3.07887e+04 -9.20414e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 -7.92641e+01 2.05900e-04 DD step 112629999 load imb.: force 22.1% Step Time Lambda 112630000 2252600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00902e+03 1.20841e+04 1.34622e+01 4.34261e+01 -8.96877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39266e+04 -1.50750e+04 -1.23539e+05 3.05869e+04 -9.29523e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -7.29313e+01 1.98919e-04 DD step 112634999 load imb.: force 21.5% Step Time Lambda 112635000 2252700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08015e+03 1.17199e+04 1.48545e+01 6.08725e+01 -8.96708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36876e+04 -1.49990e+04 -1.23482e+05 3.10354e+04 -9.24462e+04 Temperature Pressure (bar) Constr. rmsd 3.03964e+02 -2.28927e+01 1.99279e-04 DD step 112639999 load imb.: force 24.4% Step Time Lambda 112640000 2252800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10546e+03 1.19645e+04 2.51884e+01 6.52435e+01 -8.89611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41584e+04 -1.50542e+04 -1.23013e+05 3.05482e+04 -9.24651e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 3.19695e+01 2.01834e-04 DD step 112644999 load imb.: force 25.3% Step Time Lambda 112645000 2252900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05282e+03 1.18340e+04 2.86272e+01 6.05727e+01 -8.95584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36358e+04 -1.49540e+04 -1.23172e+05 3.11327e+04 -9.20395e+04 Temperature Pressure (bar) Constr. rmsd 3.04917e+02 3.21767e+00 1.95393e-04 DD step 112649999 load imb.: force 22.5% Step Time Lambda 112650000 2253000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09001e+03 1.20416e+04 1.47079e+01 3.88205e+01 -8.94801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39325e+04 -1.50606e+04 -1.23288e+05 3.06530e+04 -9.26350e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -6.24546e+01 2.00678e-04 DD step 112654999 load imb.: force 22.9% Step Time Lambda 112655000 2253100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12854e+03 1.18493e+04 2.32475e+01 5.20667e+01 -8.94047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37778e+04 -1.49807e+04 -1.23110e+05 3.08894e+04 -9.22207e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 2.87890e+01 1.97018e-04 DD step 112659999 load imb.: force 22.2% Step Time Lambda 112660000 2253200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02483e+03 1.18749e+04 2.50553e+01 5.43217e+01 -8.94059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39587e+04 -1.49768e+04 -1.23362e+05 3.05984e+04 -9.27639e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 3.52741e+01 1.89109e-04 DD step 112664999 load imb.: force 22.2% Step Time Lambda 112665000 2253300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11519e+03 1.17413e+04 1.21696e+01 5.81096e+01 -8.94461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36434e+04 -1.48513e+04 -1.23014e+05 2.99610e+04 -9.30530e+04 Temperature Pressure (bar) Constr. rmsd 2.93441e+02 -7.85482e+01 1.85774e-04 DD step 112669999 load imb.: force 23.4% Step Time Lambda 112670000 2253400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00919e+03 1.17059e+04 2.67145e+01 6.38163e+01 -8.85345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31652e+04 -1.48372e+04 -1.21731e+05 3.08158e+04 -9.09156e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 -9.51076e+00 1.99901e-04 DD step 112674999 load imb.: force 22.6% Step Time Lambda 112675000 2253500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19794e+03 1.17952e+04 1.05351e+01 6.19288e+01 -8.91966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39804e+04 -1.51023e+04 -1.23214e+05 3.03606e+04 -9.28530e+04 Temperature Pressure (bar) Constr. rmsd 2.97355e+02 4.04137e+01 2.11894e-04 DD step 112679999 load imb.: force 24.5% Step Time Lambda 112680000 2253600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10845e+03 1.18481e+04 1.72676e+01 5.94214e+01 -8.89822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.50168e+04 -1.22977e+05 3.12764e+04 -9.17009e+04 Temperature Pressure (bar) Constr. rmsd 3.06324e+02 7.69352e+01 2.03618e-04 DD step 112684999 load imb.: force 23.6% Step Time Lambda 112685000 2253700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03747e+03 1.15677e+04 9.94312e+00 5.79170e+01 -8.95677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37743e+04 -1.49381e+04 -1.23607e+05 3.05325e+04 -9.30746e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 -3.48285e+01 1.98165e-04 DD step 112689999 load imb.: force 22.8% Step Time Lambda 112690000 2253800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16041e+03 1.20903e+04 1.78136e+01 5.79064e+01 -8.93268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41073e+04 -1.51523e+04 -1.23260e+05 3.07479e+04 -9.25120e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 5.98007e+01 1.96110e-04 DD step 112694999 load imb.: force 21.4% Step Time Lambda 112695000 2253900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01578e+03 1.20169e+04 2.51608e+01 6.31959e+01 -8.93857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40949e+04 -1.50561e+04 -1.23416e+05 3.12010e+04 -9.22145e+04 Temperature Pressure (bar) Constr. rmsd 3.05586e+02 4.29178e+01 1.80536e-04 DD step 112699999 load imb.: force 25.5% Step Time Lambda 112700000 2254000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03838e+03 1.20362e+04 2.19888e+01 4.07749e+01 -8.82213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46034e+04 -1.50467e+04 -1.22734e+05 3.05232e+04 -9.22109e+04 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 2.92766e+01 2.00777e-04 DD step 112704999 load imb.: force 22.5% Step Time Lambda 112705000 2254100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98794e+03 1.19960e+04 2.01429e+01 4.91915e+01 -8.94127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35145e+04 -1.49612e+04 -1.22835e+05 3.06858e+04 -9.21493e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 -3.99088e+01 2.07569e-04 DD step 112709999 load imb.: force 20.6% Step Time Lambda 112710000 2254200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02252e+03 1.19473e+04 1.24041e+01 5.88163e+01 -8.87861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37267e+04 -1.49196e+04 -1.22391e+05 3.06319e+04 -9.17593e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 -6.01795e+00 2.03283e-04 DD step 112714999 load imb.: force 23.6% Step Time Lambda 112715000 2254300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00726e+03 1.20249e+04 1.46410e+01 6.42909e+01 -8.89264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38545e+04 -1.51147e+04 -1.22784e+05 3.09499e+04 -9.18346e+04 Temperature Pressure (bar) Constr. rmsd 3.03127e+02 -5.44894e+01 1.87048e-04 DD step 112719999 load imb.: force 22.1% Step Time Lambda 112720000 2254400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27719e+03 1.19066e+04 1.75740e+01 4.67607e+01 -8.95703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33825e+04 -1.50023e+04 -1.22707e+05 3.10046e+04 -9.17024e+04 Temperature Pressure (bar) Constr. rmsd 3.03662e+02 -5.36679e+01 1.96286e-04 DD step 112724999 load imb.: force 24.9% Step Time Lambda 112725000 2254500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02925e+03 1.19176e+04 3.02653e+01 5.21175e+01 -8.92806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33766e+04 -1.49633e+04 -1.22591e+05 3.04851e+04 -9.21062e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 -1.76183e+01 1.95225e-04 DD step 112729999 load imb.: force 22.3% Step Time Lambda 112730000 2254600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03604e+03 1.17264e+04 1.27964e+01 5.23366e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33879e+04 -1.49313e+04 -1.22779e+05 3.06125e+04 -9.21663e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 5.57787e+01 1.95849e-04 DD step 112734999 load imb.: force 22.1% Step Time Lambda 112735000 2254700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96365e+03 1.20455e+04 1.54611e+01 4.73923e+01 -8.91802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45302e+04 -1.51741e+04 -1.23813e+05 3.11673e+04 -9.26452e+04 Temperature Pressure (bar) Constr. rmsd 3.05256e+02 -5.56891e+01 1.98767e-04 DD step 112739999 load imb.: force 21.0% Step Time Lambda 112740000 2254800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28869e+03 1.18448e+04 1.38046e+01 5.65306e+01 -8.94924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36532e+04 -1.50238e+04 -1.22966e+05 3.08656e+04 -9.20999e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 -5.65928e+01 2.04674e-04 DD step 112744999 load imb.: force 25.6% Step Time Lambda 112745000 2254900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18398e+03 1.17901e+04 1.96862e+01 8.35579e+01 -8.96646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38711e+04 -1.50727e+04 -1.23531e+05 3.05445e+04 -9.29867e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -4.42874e+01 1.88264e-04 DD step 112749999 load imb.: force 23.6% Step Time Lambda 112750000 2255000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85565e+03 1.19296e+04 3.25816e+01 5.07411e+01 -8.89115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40558e+04 -1.49001e+04 -1.22999e+05 3.04095e+04 -9.25893e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 1.08791e+01 1.99876e-04 DD step 112754999 load imb.: force 23.8% Step Time Lambda 112755000 2255100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00476e+03 1.18504e+04 1.01005e+01 7.69645e+01 -8.87614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37270e+04 -1.49622e+04 -1.22508e+05 3.06468e+04 -9.18615e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 2.45536e+01 1.98570e-04 DD step 112759999 load imb.: force 23.5% Step Time Lambda 112760000 2255200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05426e+03 1.20657e+04 1.35367e+01 6.80211e+01 -8.88289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41513e+04 -1.50183e+04 -1.22797e+05 3.08487e+04 -9.19483e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 -2.62671e+00 2.04314e-04 DD step 112764999 load imb.: force 22.6% Step Time Lambda 112765000 2255300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01406e+03 1.16264e+04 2.09615e+01 7.88067e+01 -8.92707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37766e+04 -1.49303e+04 -1.23237e+05 3.05776e+04 -9.26597e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 6.34648e+01 1.97586e-04 DD step 112769999 load imb.: force 22.0% Step Time Lambda 112770000 2255400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10743e+03 1.19734e+04 2.03163e+01 6.44753e+01 -8.90729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40404e+04 -1.51457e+04 -1.23093e+05 3.09905e+04 -9.21028e+04 Temperature Pressure (bar) Constr. rmsd 3.03524e+02 5.41321e+01 2.06743e-04 DD step 112774999 load imb.: force 25.3% Step Time Lambda 112775000 2255500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89948e+03 1.19445e+04 1.85096e+01 7.02767e+01 -8.93729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40373e+04 -1.49570e+04 -1.23434e+05 3.05043e+04 -9.29302e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 9.02765e+00 1.83754e-04 DD step 112779999 load imb.: force 23.2% Step Time Lambda 112780000 2255600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93118e+03 1.18212e+04 2.45639e+01 7.99711e+01 -8.87913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38944e+04 -1.50785e+04 -1.22907e+05 3.10837e+04 -9.18236e+04 Temperature Pressure (bar) Constr. rmsd 3.04437e+02 4.97269e+01 2.16343e-04 DD step 112784999 load imb.: force 25.0% Step Time Lambda 112785000 2255700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12182e+03 1.18565e+04 2.56102e+01 5.85025e+01 -8.88206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36195e+04 -1.50443e+04 -1.22422e+05 3.02215e+04 -9.22004e+04 Temperature Pressure (bar) Constr. rmsd 2.95993e+02 -3.41193e+01 1.99018e-04 DD step 112789999 load imb.: force 23.8% Step Time Lambda 112790000 2255800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04096e+03 1.19729e+04 1.66483e+01 7.23234e+01 -8.86490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40418e+04 -1.49793e+04 -1.22567e+05 3.04897e+04 -9.20776e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 3.61217e+01 1.97741e-04 DD step 112794999 load imb.: force 22.3% Step Time Lambda 112795000 2255900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99377e+03 1.18867e+04 1.64373e+01 4.78439e+01 -8.92391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34865e+04 -1.50687e+04 -1.22850e+05 3.05590e+04 -9.22905e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 4.51733e+01 1.92332e-04 DD step 112799999 load imb.: force 24.8% Step Time Lambda 112800000 2256000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12481e+03 1.16572e+04 8.00538e+00 5.67456e+01 -8.94273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28732e+04 -1.47452e+04 -1.22199e+05 3.11849e+04 -9.10139e+04 Temperature Pressure (bar) Constr. rmsd 3.05428e+02 2.26659e+01 2.05321e-04 DD step 112804999 load imb.: force 22.1% Step Time Lambda 112805000 2256100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18826e+03 1.21376e+04 2.43509e+01 4.33300e+01 -8.89933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47174e+04 -1.51941e+04 -1.23511e+05 3.06699e+04 -9.28414e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 7.97267e+01 1.95268e-04 DD step 112809999 load imb.: force 21.2% Step Time Lambda 112810000 2256200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87644e+03 1.19721e+04 9.55139e+00 7.07912e+01 -8.95402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45003e+04 -1.48919e+04 -1.24004e+05 3.05038e+04 -9.34997e+04 Temperature Pressure (bar) Constr. rmsd 2.98758e+02 1.41146e+02 1.88901e-04 DD step 112814999 load imb.: force 23.1% Step Time Lambda 112815000 2256300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84920e+03 1.16270e+04 1.50198e+01 6.50693e+01 -8.88323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35078e+04 -1.48518e+04 -1.22636e+05 3.09454e+04 -9.16903e+04 Temperature Pressure (bar) Constr. rmsd 3.03082e+02 2.89888e+01 2.04464e-04 DD step 112819999 load imb.: force 22.6% Step Time Lambda 112820000 2256400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17055e+03 1.18579e+04 2.47543e+01 7.02924e+01 -8.90400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40796e+04 -1.50048e+04 -1.23001e+05 3.08847e+04 -9.21161e+04 Temperature Pressure (bar) Constr. rmsd 3.02488e+02 1.86782e+02 1.88647e-04 DD step 112824999 load imb.: force 23.5% Step Time Lambda 112825000 2256500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08957e+03 1.19643e+04 1.09366e+01 6.35728e+01 -8.91456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38968e+04 -1.50655e+04 -1.22980e+05 3.13935e+04 -9.15861e+04 Temperature Pressure (bar) Constr. rmsd 3.07471e+02 8.12374e+01 2.00116e-04 DD step 112829999 load imb.: force 23.9% Step Time Lambda 112830000 2256600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91069e+03 1.17481e+04 1.65931e+01 6.30170e+01 -8.96368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39507e+04 -1.48288e+04 -1.23678e+05 3.06161e+04 -9.30618e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 -5.43205e+01 1.85757e-04 DD step 112834999 load imb.: force 22.6% Step Time Lambda 112835000 2256700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94375e+03 1.18981e+04 1.91781e+01 8.33451e+01 -8.91300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40626e+04 -1.50310e+04 -1.23279e+05 3.06206e+04 -9.26587e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -7.39498e+00 2.00136e-04 DD step 112839999 load imb.: force 24.6% Step Time Lambda 112840000 2256800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03930e+03 1.19245e+04 1.24974e+01 7.71942e+01 -8.89668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38498e+04 -1.49345e+04 -1.22698e+05 3.12483e+04 -9.14494e+04 Temperature Pressure (bar) Constr. rmsd 3.06049e+02 4.17426e+01 2.01434e-04 DD step 112844999 load imb.: force 19.9% Step Time Lambda 112845000 2256900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95342e+03 1.17448e+04 6.53320e+00 4.63287e+01 -8.94507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30077e+04 -1.49284e+04 -1.22636e+05 3.03050e+04 -9.23307e+04 Temperature Pressure (bar) Constr. rmsd 2.96811e+02 -1.50117e+02 1.89567e-04 DD step 112849999 load imb.: force 20.7% Step Time Lambda 112850000 2257000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08736e+03 1.18396e+04 1.85609e+01 4.54665e+01 -8.93403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36685e+04 -1.51066e+04 -1.23124e+05 3.08679e+04 -9.22564e+04 Temperature Pressure (bar) Constr. rmsd 3.02324e+02 -3.53491e+01 1.98196e-04 DD step 112854999 load imb.: force 22.1% Step Time Lambda 112855000 2257100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95065e+03 1.19186e+04 1.81360e+01 7.25922e+01 -8.88904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41205e+04 -1.50380e+04 -1.23089e+05 3.08342e+04 -9.22546e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 4.77940e+01 1.96181e-04 DD step 112859999 load imb.: force 23.7% Step Time Lambda 112860000 2257200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02153e+03 1.19157e+04 2.61136e+01 5.03588e+01 -8.91924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.51202e+04 -1.23584e+05 3.07214e+04 -9.28622e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 9.43390e+01 2.04016e-04 DD step 112864999 load imb.: force 20.3% Step Time Lambda 112865000 2257300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11110e+03 1.18386e+04 2.53923e+01 6.12028e+01 -8.91445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36301e+04 -1.49661e+04 -1.22704e+05 3.06764e+04 -9.20281e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -6.61528e+01 1.99046e-04 DD step 112869999 load imb.: force 21.8% Step Time Lambda 112870000 2257400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11692e+03 1.18060e+04 1.98788e+01 6.57895e+01 -8.94785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36812e+04 -1.49412e+04 -1.23092e+05 3.07497e+04 -9.23426e+04 Temperature Pressure (bar) Constr. rmsd 3.01166e+02 3.75845e+01 2.00181e-04 DD step 112874999 load imb.: force 19.3% Step Time Lambda 112875000 2257500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78432e+03 1.18300e+04 2.01619e+01 7.16532e+01 -8.88775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37060e+04 -1.49993e+04 -1.22877e+05 3.03216e+04 -9.25550e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 5.12287e+01 1.95190e-04 DD step 112879999 load imb.: force 21.6% Step Time Lambda 112880000 2257600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90260e+03 1.18577e+04 2.34525e+01 6.35170e+01 -8.88188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35609e+04 -1.49666e+04 -1.22499e+05 3.01225e+04 -9.23765e+04 Temperature Pressure (bar) Constr. rmsd 2.95023e+02 3.72780e+01 1.90911e-04 DD step 112884999 load imb.: force 22.7% Step Time Lambda 112885000 2257700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96817e+03 1.16610e+04 1.11561e+01 6.82935e+01 -8.90217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34200e+04 -1.49358e+04 -1.22669e+05 3.08430e+04 -9.18260e+04 Temperature Pressure (bar) Constr. rmsd 3.02079e+02 -7.25058e+01 1.92254e-04 DD step 112889999 load imb.: force 22.6% Step Time Lambda 112890000 2257800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98119e+03 1.18774e+04 1.58507e+01 6.73708e+01 -8.92961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41359e+04 -1.50671e+04 -1.23557e+05 3.06564e+04 -9.29010e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -5.45983e+01 1.92484e-04 DD step 112894999 load imb.: force 22.8% Step Time Lambda 112895000 2257900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97370e+03 1.19920e+04 1.65451e+01 5.43304e+01 -8.93305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43289e+04 -1.50122e+04 -1.23635e+05 3.03430e+04 -9.32920e+04 Temperature Pressure (bar) Constr. rmsd 2.97182e+02 5.21070e+01 1.96605e-04 DD step 112899999 load imb.: force 21.1% Step Time Lambda 112900000 2258000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99181e+03 1.20120e+04 1.41827e+01 9.69943e+01 -8.90948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38886e+04 -1.51282e+04 -1.22996e+05 3.06507e+04 -9.23458e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 -1.35182e+00 1.95280e-04 DD step 112904999 load imb.: force 22.9% Step Time Lambda 112905000 2258100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17903e+03 1.19170e+04 1.78662e+01 6.06291e+01 -8.93594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41700e+04 -1.50806e+04 -1.23435e+05 3.08454e+04 -9.25901e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 -1.30656e+02 1.89903e-04 DD step 112909999 load imb.: force 20.8% Step Time Lambda 112910000 2258200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20106e+03 1.21575e+04 2.07635e+01 5.18531e+01 -8.95284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.53180e+04 -1.23941e+05 3.08309e+04 -9.31098e+04 Temperature Pressure (bar) Constr. rmsd 3.01961e+02 -5.30853e+01 1.92317e-04 DD step 112914999 load imb.: force 22.1% Step Time Lambda 112915000 2258300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12503e+03 1.17455e+04 9.61235e+00 8.36396e+01 -8.97050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35420e+04 -1.47751e+04 -1.23058e+05 3.06228e+04 -9.24355e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 -2.47321e+01 1.98143e-04 DD step 112919999 load imb.: force 23.2% Step Time Lambda 112920000 2258400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16153e+03 1.20982e+04 2.30036e+01 6.77885e+01 -8.91777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41373e+04 -1.50256e+04 -1.22990e+05 3.08100e+04 -9.21801e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 5.47058e+01 2.05457e-04 DD step 112924999 load imb.: force 26.7% Step Time Lambda 112925000 2258500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07050e+03 1.18006e+04 1.06226e+01 5.95454e+01 -8.91869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43468e+04 -1.50360e+04 -1.23629e+05 3.05517e+04 -9.30768e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 1.56906e+01 1.91856e-04 DD step 112929999 load imb.: force 21.9% Step Time Lambda 112930000 2258600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05999e+03 1.18657e+04 1.16002e+01 5.22057e+01 -8.88845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33796e+04 -1.50056e+04 -1.22280e+05 3.09021e+04 -9.13781e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 1.09296e+01 1.97887e-04 DD step 112934999 load imb.: force 21.8% Step Time Lambda 112935000 2258700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12106e+03 1.22131e+04 1.76960e+01 6.37683e+01 -8.88431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44063e+04 -1.52673e+04 -1.23101e+05 3.03770e+04 -9.27241e+04 Temperature Pressure (bar) Constr. rmsd 2.97516e+02 1.48564e+01 2.06735e-04 DD step 112939999 load imb.: force 21.3% Step Time Lambda 112940000 2258800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03567e+03 1.18964e+04 2.21010e+01 8.87960e+01 -8.91001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41295e+04 -1.51002e+04 -1.23287e+05 3.06913e+04 -9.25956e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 5.85531e+01 1.90424e-04 DD step 112944999 load imb.: force 22.4% Step Time Lambda 112945000 2258900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99597e+03 1.18468e+04 1.71370e+01 6.46825e+01 -8.91075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38909e+04 -1.50215e+04 -1.23095e+05 3.06993e+04 -9.23960e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 -7.31703e+01 1.92091e-04 DD step 112949999 load imb.: force 23.4% Step Time Lambda 112950000 2259000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90972e+03 1.20654e+04 1.79516e+01 4.65394e+01 -8.93645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40201e+04 -1.51333e+04 -1.23478e+05 3.07201e+04 -9.27581e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 -6.20884e+00 1.95453e-04 Writing checkpoint, step 112950105 at Sat Apr 4 15:09:02 2015 DD step 112954999 load imb.: force 29.5% Step Time Lambda 112955000 2259100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09216e+03 1.20411e+04 2.17264e+01 6.58103e+01 -8.93391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35849e+04 -1.51258e+04 -1.22829e+05 3.03817e+04 -9.24473e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 -4.00788e+00 1.90993e-04 DD step 112959999 load imb.: force 26.1% Step Time Lambda 112960000 2259200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02122e+03 1.16150e+04 1.73842e+01 4.03589e+01 -8.93918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33322e+04 -1.49668e+04 -1.22997e+05 3.01504e+04 -9.28464e+04 Temperature Pressure (bar) Constr. rmsd 2.95296e+02 -1.01034e+01 1.77398e-04 DD step 112964999 load imb.: force 23.5% Step Time Lambda 112965000 2259300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96116e+03 1.20241e+04 1.86655e+01 4.98868e+01 -8.89805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42359e+04 -1.50413e+04 -1.23204e+05 3.08889e+04 -9.23150e+04 Temperature Pressure (bar) Constr. rmsd 3.02529e+02 1.71417e+01 2.04198e-04 DD step 112969999 load imb.: force 20.2% Step Time Lambda 112970000 2259400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05323e+03 1.18889e+04 2.37895e+01 4.60904e+01 -8.92216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37081e+04 -1.49883e+04 -1.22906e+05 3.07127e+04 -9.21934e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 -2.51005e+01 1.99700e-04 DD step 112974999 load imb.: force 24.3% Step Time Lambda 112975000 2259500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95182e+03 1.22000e+04 1.75960e+01 5.10328e+01 -8.90788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44487e+04 -1.51494e+04 -1.23456e+05 3.08626e+04 -9.25939e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 -2.56889e+01 2.02711e-04 DD step 112979999 load imb.: force 23.4% Step Time Lambda 112980000 2259600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04621e+03 1.16755e+04 1.64003e+01 7.50251e+01 -8.94484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36910e+04 -1.49816e+04 -1.23308e+05 3.06407e+04 -9.26673e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 -6.43045e+00 1.95086e-04 DD step 112984999 load imb.: force 23.4% Step Time Lambda 112985000 2259700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00573e+03 1.19734e+04 2.87594e+01 5.50906e+01 -8.87950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37361e+04 -1.51004e+04 -1.22568e+05 3.04942e+04 -9.20742e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 1.01450e+02 2.08137e-04 DD step 112989999 load imb.: force 27.4% Step Time Lambda 112990000 2259800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23379e+03 1.18665e+04 4.84165e+00 5.70988e+01 -8.96258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37457e+04 -1.51370e+04 -1.23346e+05 3.07332e+04 -9.26130e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 9.28578e+01 1.85255e-04 DD step 112994999 load imb.: force 27.2% Step Time Lambda 112995000 2259900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95654e+03 1.18895e+04 1.78437e+01 5.60091e+01 -8.88114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41036e+04 -1.50642e+04 -1.23059e+05 3.10580e+04 -9.20013e+04 Temperature Pressure (bar) Constr. rmsd 3.04186e+02 3.94309e+01 1.92340e-04 DD step 112999999 load imb.: force 22.6% Step Time Lambda 113000000 2260000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20000e+03 1.18362e+04 2.42318e+01 6.35410e+01 -8.91368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32009e+04 -1.49158e+04 -1.22130e+05 3.06190e+04 -9.15106e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 -9.37313e+01 1.93205e-04 DD step 113004999 load imb.: force 20.8% Step Time Lambda 113005000 2260100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18883e+03 1.19842e+04 3.45243e+01 5.73999e+01 -8.90049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42147e+04 -1.50936e+04 -1.23048e+05 3.07258e+04 -9.23225e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 2.00658e+02 1.94652e-04 DD step 113009999 load imb.: force 23.6% Step Time Lambda 113010000 2260200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14278e+03 1.18726e+04 1.87407e+01 4.31913e+01 -8.89248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44999e+04 -1.50327e+04 -1.23380e+05 3.10103e+04 -9.23698e+04 Temperature Pressure (bar) Constr. rmsd 3.03718e+02 1.08270e+02 2.03610e-04 DD step 113014999 load imb.: force 23.7% Step Time Lambda 113015000 2260300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94649e+03 1.20489e+04 1.71100e+01 4.52472e+01 -8.93978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.51595e+04 -1.24060e+05 3.07976e+04 -9.32624e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 -6.45960e+01 2.01978e-04 DD step 113019999 load imb.: force 24.0% Step Time Lambda 113020000 2260400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06819e+03 1.20170e+04 1.86396e+01 6.40583e+01 -8.94838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38327e+04 -1.50297e+04 -1.23178e+05 3.12160e+04 -9.19624e+04 Temperature Pressure (bar) Constr. rmsd 3.05733e+02 -2.36422e+01 1.99875e-04 DD step 113024999 load imb.: force 21.2% Step Time Lambda 113025000 2260500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07508e+03 1.18173e+04 1.76789e+01 4.76562e+01 -8.94952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.50267e+04 -1.23621e+05 3.04684e+04 -9.31528e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 -5.03436e+01 1.99231e-04 DD step 113029999 load imb.: force 23.5% Step Time Lambda 113030000 2260600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29802e+03 1.19323e+04 1.06645e+01 4.30434e+01 -8.97916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43938e+04 -1.50367e+04 -1.23938e+05 3.06295e+04 -9.33085e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 6.67541e+01 1.92871e-04 DD step 113034999 load imb.: force 25.3% Step Time Lambda 113035000 2260700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26825e+03 1.18173e+04 1.74974e+01 6.72029e+01 -8.90473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38381e+04 -1.49819e+04 -1.22697e+05 3.02963e+04 -9.24008e+04 Temperature Pressure (bar) Constr. rmsd 2.96725e+02 -3.73065e+01 1.92693e-04 DD step 113039999 load imb.: force 26.9% Step Time Lambda 113040000 2260800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00567e+03 1.18993e+04 1.97881e+01 4.99659e+01 -8.93518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37680e+04 -1.50366e+04 -1.23182e+05 3.12028e+04 -9.19788e+04 Temperature Pressure (bar) Constr. rmsd 3.05604e+02 -3.95816e+01 1.89882e-04 DD step 113044999 load imb.: force 23.2% Step Time Lambda 113045000 2260900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86326e+03 1.20928e+04 1.66538e+01 4.72104e+01 -8.84288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45328e+04 -1.50091e+04 -1.22951e+05 3.06782e+04 -9.22727e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 5.89412e+01 1.96219e-04 DD step 113049999 load imb.: force 22.4% Step Time Lambda 113050000 2261000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08766e+03 1.18519e+04 1.43254e+01 4.09421e+01 -8.88494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40428e+04 -1.50581e+04 -1.22956e+05 3.08394e+04 -9.21161e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 3.57609e+01 1.99875e-04 DD step 113054999 load imb.: force 24.5% Step Time Lambda 113055000 2261100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00375e+03 1.16489e+04 2.26457e+01 7.47517e+01 -8.91306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35437e+04 -1.48545e+04 -1.22779e+05 3.08657e+04 -9.19131e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 -1.36621e+01 1.91548e-04 DD step 113059999 load imb.: force 25.0% Step Time Lambda 113060000 2261200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00647e+03 1.18279e+04 1.93756e+01 4.89220e+01 -8.94862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38236e+04 -1.50342e+04 -1.23441e+05 3.03623e+04 -9.30791e+04 Temperature Pressure (bar) Constr. rmsd 2.97371e+02 -3.27014e+01 1.92071e-04 DD step 113064999 load imb.: force 23.3% Step Time Lambda 113065000 2261300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92251e+03 1.16043e+04 2.51093e+01 4.48986e+01 -8.86180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42612e+04 -1.49827e+04 -1.23265e+05 3.09816e+04 -9.22835e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 5.02099e+01 1.93302e-04 DD step 113069999 load imb.: force 21.8% Step Time Lambda 113070000 2261400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05285e+03 1.17205e+04 2.09517e+01 5.74746e+01 -8.98000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34900e+04 -1.49315e+04 -1.23370e+05 3.04948e+04 -9.28750e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 -1.43049e+01 1.89811e-04 DD step 113074999 load imb.: force 25.1% Step Time Lambda 113075000 2261500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91484e+03 1.20271e+04 2.46207e+01 8.46846e+01 -8.90165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42517e+04 -1.50056e+04 -1.23223e+05 3.02849e+04 -9.29377e+04 Temperature Pressure (bar) Constr. rmsd 2.96613e+02 5.07585e+01 1.88983e-04 DD step 113079999 load imb.: force 23.7% Step Time Lambda 113080000 2261600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03117e+03 1.19233e+04 1.52655e+01 9.38894e+01 -8.89366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43752e+04 -1.50263e+04 -1.23275e+05 3.08357e+04 -9.24388e+04 Temperature Pressure (bar) Constr. rmsd 3.02008e+02 1.48567e+01 1.94749e-04 DD step 113084999 load imb.: force 21.5% Step Time Lambda 113085000 2261700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05370e+03 1.19587e+04 1.95878e+01 5.90558e+01 -8.99098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44673e+04 -1.51202e+04 -1.24406e+05 3.04895e+04 -9.39168e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 2.71640e+01 1.97547e-04 DD step 113089999 load imb.: force 21.8% Step Time Lambda 113090000 2261800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94187e+03 1.18492e+04 1.10019e+01 4.72028e+01 -8.91394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45183e+04 -1.50399e+04 -1.23848e+05 3.03513e+04 -9.34969e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 -8.13424e-01 1.99265e-04 DD step 113094999 load imb.: force 27.2% Step Time Lambda 113095000 2261900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05804e+03 1.19451e+04 1.27454e+01 6.24979e+01 -8.93330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38876e+04 -1.50617e+04 -1.23204e+05 3.07366e+04 -9.24673e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 3.71575e+01 2.03017e-04 DD step 113099999 load imb.: force 24.3% Step Time Lambda 113100000 2262000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24046e+03 1.19815e+04 1.39446e+01 5.01342e+01 -8.84765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44196e+04 -1.50534e+04 -1.22663e+05 3.07057e+04 -9.19577e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 7.23834e+01 2.10684e-04 DD step 113104999 load imb.: force 22.3% Step Time Lambda 113105000 2262100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02791e+03 1.20614e+04 1.03058e+01 4.96239e+01 -8.91666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47876e+04 -1.51953e+04 -1.24000e+05 3.04760e+04 -9.35242e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 1.55817e+01 1.95793e-04 DD step 113109999 load imb.: force 22.7% Step Time Lambda 113110000 2262200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01099e+03 1.18621e+04 5.59459e+00 8.19145e+01 -8.95485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41820e+04 -1.49437e+04 -1.23714e+05 3.08986e+04 -9.28151e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 -6.11914e+01 2.02373e-04 DD step 113114999 load imb.: force 24.5% Step Time Lambda 113115000 2262300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94784e+03 1.19102e+04 2.21365e+01 6.76714e+01 -8.92799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44958e+04 -1.50108e+04 -1.23839e+05 3.06972e+04 -9.31416e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 5.47215e+01 1.97808e-04 DD step 113119999 load imb.: force 19.8% Step Time Lambda 113120000 2262400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07437e+03 1.18145e+04 1.60660e+01 4.45395e+01 -8.93778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43806e+04 -1.49690e+04 -1.23778e+05 3.09137e+04 -9.28641e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 5.33267e+01 2.06970e-04 DD step 113124999 load imb.: force 26.1% Step Time Lambda 113125000 2262500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13304e+03 1.19731e+04 1.23618e+01 4.25948e+01 -8.93251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44911e+04 -1.51221e+04 -1.23777e+05 3.04981e+04 -9.32791e+04 Temperature Pressure (bar) Constr. rmsd 2.98702e+02 -5.07469e+01 1.87808e-04 DD step 113129999 load imb.: force 24.1% Step Time Lambda 113130000 2262600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18990e+03 1.16887e+04 2.28874e+01 7.13167e+01 -8.95498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35006e+04 -1.49543e+04 -1.23032e+05 3.10420e+04 -9.19899e+04 Temperature Pressure (bar) Constr. rmsd 3.04029e+02 -4.26520e+01 1.96336e-04 DD step 113134999 load imb.: force 23.3% Step Time Lambda 113135000 2262700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97086e+03 1.18920e+04 9.85901e+00 5.69168e+01 -8.88785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37953e+04 -1.49816e+04 -1.22726e+05 3.12123e+04 -9.15134e+04 Temperature Pressure (bar) Constr. rmsd 3.05697e+02 -1.54742e+01 2.02833e-04 DD step 113139999 load imb.: force 23.5% Step Time Lambda 113140000 2262800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73729e+03 1.17271e+04 1.76903e+01 8.18919e+01 -8.95161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35610e+04 -1.48439e+04 -1.23357e+05 3.08777e+04 -9.24793e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 5.22334e+01 2.01337e-04 DD step 113144999 load imb.: force 26.8% Step Time Lambda 113145000 2262900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10362e+03 1.18332e+04 2.30933e+01 4.08642e+01 -8.92927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38429e+04 -1.50496e+04 -1.23184e+05 3.01742e+04 -9.30102e+04 Temperature Pressure (bar) Constr. rmsd 2.95530e+02 -1.16040e+02 2.00249e-04 DD step 113149999 load imb.: force 24.1% Step Time Lambda 113150000 2263000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03923e+03 1.18407e+04 1.98992e+01 5.35641e+01 -8.92871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42823e+04 -1.51195e+04 -1.23736e+05 3.04377e+04 -9.32978e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 7.45434e+01 1.97138e-04 DD step 113154999 load imb.: force 24.6% Step Time Lambda 113155000 2263100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15859e+03 1.19793e+04 1.36077e+01 6.15408e+01 -8.97912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37885e+04 -1.50869e+04 -1.23454e+05 3.03074e+04 -9.31462e+04 Temperature Pressure (bar) Constr. rmsd 2.96834e+02 2.40780e+01 1.96877e-04 DD step 113159999 load imb.: force 23.2% Step Time Lambda 113160000 2263200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95646e+03 1.19505e+04 1.00648e+01 7.63710e+01 -8.87179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42776e+04 -1.49720e+04 -1.22974e+05 3.11687e+04 -9.18054e+04 Temperature Pressure (bar) Constr. rmsd 3.05269e+02 5.24699e+01 2.04125e-04 DD step 113164999 load imb.: force 21.9% Step Time Lambda 113165000 2263300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06369e+03 1.18704e+04 1.39364e+01 6.07149e+01 -8.91293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39171e+04 -1.50251e+04 -1.23063e+05 3.07688e+04 -9.22940e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 1.67153e+01 1.92509e-04 DD step 113169999 load imb.: force 23.5% Step Time Lambda 113170000 2263400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87132e+03 1.18881e+04 2.04130e+01 6.67583e+01 -8.89782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41088e+04 -1.48822e+04 -1.23123e+05 3.03317e+04 -9.27910e+04 Temperature Pressure (bar) Constr. rmsd 2.97072e+02 1.03495e+02 1.91660e-04 DD step 113174999 load imb.: force 23.3% Step Time Lambda 113175000 2263500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31894e+03 1.19128e+04 1.46645e+01 6.05165e+01 -8.96209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39390e+04 -1.50287e+04 -1.23282e+05 3.05499e+04 -9.27318e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 1.30070e+02 1.94198e-04 DD step 113179999 load imb.: force 20.5% Step Time Lambda 113180000 2263600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12003e+03 1.19578e+04 1.39227e+01 5.38589e+01 -8.95886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41369e+04 -1.51013e+04 -1.23681e+05 3.07675e+04 -9.29138e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 -7.15893e+01 1.99187e-04 DD step 113184999 load imb.: force 21.1% Step Time Lambda 113185000 2263700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05679e+03 1.18107e+04 2.82540e+01 3.79369e+01 -8.88178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37824e+04 -1.49131e+04 -1.22580e+05 3.07303e+04 -9.18494e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 3.93129e+01 2.07547e-04 DD step 113189999 load imb.: force 23.0% Step Time Lambda 113190000 2263800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00239e+03 1.18600e+04 8.39854e+00 5.91402e+01 -8.91158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38272e+04 -1.50186e+04 -1.23032e+05 3.08398e+04 -9.21917e+04 Temperature Pressure (bar) Constr. rmsd 3.02049e+02 -9.47546e+00 2.05218e-04 DD step 113194999 load imb.: force 19.9% Step Time Lambda 113195000 2263900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18599e+03 1.20004e+04 1.27277e+01 6.09565e+01 -8.88255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45058e+04 -1.50605e+04 -1.23132e+05 3.03241e+04 -9.28076e+04 Temperature Pressure (bar) Constr. rmsd 2.96998e+02 7.10643e+01 1.90496e-04 DD step 113199999 load imb.: force 21.2% Step Time Lambda 113200000 2264000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00597e+03 1.15571e+04 1.70568e+01 4.92368e+01 -8.98301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32528e+04 -1.48652e+04 -1.23319e+05 3.03930e+04 -9.29256e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 -3.24218e+01 1.94641e-04 DD step 113204999 load imb.: force 18.7% Step Time Lambda 113205000 2264100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04356e+03 1.17574e+04 1.22433e+01 5.13842e+01 -8.89136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42655e+04 -1.50654e+04 -1.23380e+05 3.12119e+04 -9.21680e+04 Temperature Pressure (bar) Constr. rmsd 3.05693e+02 1.35062e+02 1.95491e-04 DD step 113209999 load imb.: force 26.6% Step Time Lambda 113210000 2264200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14099e+03 1.18902e+04 9.69079e+00 7.10861e+01 -8.99910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36871e+04 -1.49760e+04 -1.23542e+05 3.09447e+04 -9.25974e+04 Temperature Pressure (bar) Constr. rmsd 3.03076e+02 -4.48353e+01 1.95848e-04 DD step 113214999 load imb.: force 22.9% Step Time Lambda 113215000 2264300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17846e+03 1.21233e+04 2.02704e+01 6.61526e+01 -8.94422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45424e+04 -1.51697e+04 -1.23766e+05 3.07532e+04 -9.30129e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 5.94726e+01 1.96045e-04 DD step 113219999 load imb.: force 24.6% Step Time Lambda 113220000 2264400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04150e+03 1.17975e+04 1.67628e+01 4.69861e+01 -8.92622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38090e+04 -1.48905e+04 -1.23059e+05 3.10304e+04 -9.20285e+04 Temperature Pressure (bar) Constr. rmsd 3.03915e+02 -3.25895e+01 1.97782e-04 DD step 113224999 load imb.: force 25.9% Step Time Lambda 113225000 2264500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13604e+03 1.18301e+04 1.03785e+01 8.76549e+01 -8.96818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43611e+04 -1.51527e+04 -1.24132e+05 3.06011e+04 -9.35304e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -3.55310e+00 1.96034e-04 DD step 113229999 load imb.: force 21.8% Step Time Lambda 113230000 2264600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94632e+03 1.21264e+04 2.58070e+01 5.49084e+01 -8.93449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42054e+04 -1.52303e+04 -1.23627e+05 3.05905e+04 -9.30367e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 2.63838e+01 2.05158e-04 DD step 113234999 load imb.: force 25.9% Step Time Lambda 113235000 2264700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93274e+03 1.17198e+04 2.20548e+01 6.03079e+01 -8.94969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39022e+04 -1.48759e+04 -1.23540e+05 3.09710e+04 -9.25691e+04 Temperature Pressure (bar) Constr. rmsd 3.03333e+02 2.65020e+01 1.93776e-04 DD step 113239999 load imb.: force 22.9% Step Time Lambda 113240000 2264800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05961e+03 1.20667e+04 1.26140e+01 4.93949e+01 -8.90031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42768e+04 -1.51227e+04 -1.23214e+05 3.03396e+04 -9.28747e+04 Temperature Pressure (bar) Constr. rmsd 2.97150e+02 4.53681e+01 1.84934e-04 DD step 113244999 load imb.: force 22.2% Step Time Lambda 113245000 2264900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04213e+03 1.16881e+04 1.34934e+01 6.61070e+01 -8.96208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39543e+04 -1.50496e+04 -1.23815e+05 3.05403e+04 -9.32745e+04 Temperature Pressure (bar) Constr. rmsd 2.99115e+02 -5.77109e+01 2.00077e-04 DD step 113249999 load imb.: force 23.9% Step Time Lambda 113250000 2265000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95103e+03 1.17964e+04 1.16800e+01 5.65804e+01 -8.91436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36733e+04 -1.50482e+04 -1.23049e+05 3.05486e+04 -9.25008e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 1.14134e+01 1.92643e-04 DD step 113254999 load imb.: force 22.2% Step Time Lambda 113255000 2265100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89870e+03 1.17123e+04 2.53072e+01 6.83692e+01 -8.91667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41286e+04 -1.49630e+04 -1.23554e+05 3.06954e+04 -9.28582e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 2.50477e+00 1.95756e-04 DD step 113259999 load imb.: force 22.0% Step Time Lambda 113260000 2265200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76074e+03 1.19967e+04 2.12512e+01 4.81740e+01 -8.91161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41329e+04 -1.51158e+04 -1.23538e+05 3.04734e+04 -9.30646e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 -6.10584e+01 2.00064e-04 DD step 113264999 load imb.: force 19.6% Step Time Lambda 113265000 2265300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10115e+03 1.19862e+04 1.45347e+01 6.95995e+01 -8.94607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40501e+04 -1.49685e+04 -1.23308e+05 3.10728e+04 -9.22351e+04 Temperature Pressure (bar) Constr. rmsd 3.04330e+02 -1.59807e+01 1.91375e-04 DD step 113269999 load imb.: force 19.4% Step Time Lambda 113270000 2265400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96158e+03 1.19628e+04 1.66768e+01 5.59538e+01 -8.89709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43193e+04 -1.50700e+04 -1.23363e+05 3.08490e+04 -9.25141e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 2.94735e+00 2.06180e-04 DD step 113274999 load imb.: force 27.6% Step Time Lambda 113275000 2265500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98858e+03 1.21123e+04 2.85362e+01 6.27267e+01 -8.91382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44303e+04 -1.50502e+04 -1.23427e+05 3.04681e+04 -9.29585e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 1.18757e+01 2.11602e-04 DD step 113279999 load imb.: force 22.6% Step Time Lambda 113280000 2265600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96150e+03 1.19307e+04 6.67223e+00 6.03051e+01 -8.93226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38673e+04 -1.47913e+04 -1.23022e+05 3.05252e+04 -9.24968e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 8.45281e+01 1.85557e-04 DD step 113284999 load imb.: force 21.8% Step Time Lambda 113285000 2265700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86023e+03 1.17626e+04 1.29349e+01 6.18908e+01 -8.92718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36006e+04 -1.49003e+04 -1.23075e+05 3.07574e+04 -9.23176e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 2.81979e+01 1.91257e-04 DD step 113289999 load imb.: force 20.5% Step Time Lambda 113290000 2265800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03351e+03 1.18568e+04 1.74621e+01 7.56353e+01 -8.89708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43374e+04 -1.50588e+04 -1.23384e+05 3.04366e+04 -9.29470e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 8.24130e+01 1.99879e-04 DD step 113294999 load imb.: force 23.0% Step Time Lambda 113295000 2265900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04123e+03 1.20264e+04 2.06761e+01 5.39536e+01 -8.92565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42926e+04 -1.51272e+04 -1.23534e+05 3.06816e+04 -9.28525e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 3.74257e+01 1.99957e-04 DD step 113299999 load imb.: force 22.7% Step Time Lambda 113300000 2266000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09132e+03 1.17126e+04 1.65100e+01 4.03321e+01 -8.92580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32030e+04 -1.48533e+04 -1.22454e+05 3.08661e+04 -9.15874e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 8.82273e+00 2.03838e-04 DD step 113304999 load imb.: force 25.2% Step Time Lambda 113305000 2266100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97619e+03 1.19239e+04 2.30015e+01 6.80886e+01 -8.94737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42994e+04 -1.49736e+04 -1.23756e+05 3.07828e+04 -9.29727e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 3.99779e+01 1.97150e-04 DD step 113309999 load imb.: force 21.3% Step Time Lambda 113310000 2266200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11753e+03 1.18728e+04 9.97308e+00 5.39957e+01 -8.92667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39560e+04 -1.49033e+04 -1.23072e+05 3.04923e+04 -9.25794e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -1.33640e+01 1.94452e-04 DD step 113314999 load imb.: force 22.0% Step Time Lambda 113315000 2266300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00616e+03 1.18303e+04 1.39165e+01 4.58649e+01 -8.95070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40333e+04 -1.51001e+04 -1.23744e+05 3.03480e+04 -9.33961e+04 Temperature Pressure (bar) Constr. rmsd 2.97232e+02 -3.01835e+01 1.92208e-04 DD step 113319999 load imb.: force 20.9% Step Time Lambda 113320000 2266400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96118e+03 1.19247e+04 1.51397e+01 7.33335e+01 -8.93761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41239e+04 -1.49763e+04 -1.23502e+05 3.04319e+04 -9.30701e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 -8.09042e+01 1.94587e-04 DD step 113324999 load imb.: force 22.9% Step Time Lambda 113325000 2266500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13520e+03 1.21308e+04 7.04609e+00 7.43738e+01 -8.86625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47330e+04 -1.50602e+04 -1.23108e+05 3.04082e+04 -9.27002e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 6.33266e+01 1.90814e-04 DD step 113329999 load imb.: force 25.0% Step Time Lambda 113330000 2266600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18617e+03 1.19563e+04 1.54417e+01 5.79977e+01 -9.04548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37985e+04 -1.50739e+04 -1.24111e+05 3.07342e+04 -9.33772e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 1.75379e+01 1.95244e-04 DD step 113334999 load imb.: force 22.9% Step Time Lambda 113335000 2266700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08088e+03 1.16659e+04 1.48757e+01 4.14484e+01 -8.96475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36672e+04 -1.48570e+04 -1.23369e+05 3.07164e+04 -9.26522e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 -7.75843e+01 2.08844e-04 DD step 113339999 load imb.: force 26.6% Step Time Lambda 113340000 2266800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97693e+03 1.19699e+04 9.49716e+00 4.66881e+01 -8.92934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44652e+04 -1.50479e+04 -1.23804e+05 3.08674e+04 -9.29362e+04 Temperature Pressure (bar) Constr. rmsd 3.02318e+02 5.42891e+01 2.05849e-04 DD step 113344999 load imb.: force 24.3% Step Time Lambda 113345000 2266900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10890e+03 1.20578e+04 2.22676e+01 4.65573e+01 -8.95023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44900e+04 -1.51932e+04 -1.23950e+05 3.06332e+04 -9.33168e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 1.21696e+01 2.25337e-04 DD step 113349999 load imb.: force 22.3% Step Time Lambda 113350000 2267000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06067e+03 1.16075e+04 1.11053e+01 4.30014e+01 -8.98217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37775e+04 -1.49205e+04 -1.23798e+05 3.01925e+04 -9.36050e+04 Temperature Pressure (bar) Constr. rmsd 2.95709e+02 -2.53952e+00 1.94908e-04 DD step 113354999 load imb.: force 23.5% Step Time Lambda 113355000 2267100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00721e+03 1.18611e+04 9.04233e+00 8.19648e+01 -8.96699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42113e+04 -1.51235e+04 -1.24045e+05 3.07468e+04 -9.32987e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 -4.98415e+01 1.99570e-04 DD step 113359999 load imb.: force 23.9% Step Time Lambda 113360000 2267200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07813e+03 1.17645e+04 1.26469e+01 4.75819e+01 -8.89978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33502e+04 -1.49790e+04 -1.22424e+05 3.06509e+04 -9.17733e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 -8.05994e+00 2.03232e-04 DD step 113364999 load imb.: force 20.9% Step Time Lambda 113365000 2267300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18507e+03 1.17804e+04 1.29639e+01 5.62892e+01 -8.95506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41628e+04 -1.50786e+04 -1.23757e+05 3.06936e+04 -9.30637e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 -1.26644e+01 1.91206e-04 DD step 113369999 load imb.: force 24.3% Step Time Lambda 113370000 2267400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01309e+03 1.17771e+04 1.42223e+01 5.59598e+01 -8.94476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36428e+04 -1.49582e+04 -1.23188e+05 3.03591e+04 -9.28290e+04 Temperature Pressure (bar) Constr. rmsd 2.97341e+02 -4.73462e-01 1.97288e-04 DD step 113374999 load imb.: force 23.0% Step Time Lambda 113375000 2267500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07913e+03 1.18226e+04 1.96624e+01 6.75298e+01 -8.97199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36328e+04 -1.49742e+04 -1.23338e+05 3.08467e+04 -9.24912e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 -1.25339e+01 1.95867e-04 DD step 113379999 load imb.: force 22.7% Step Time Lambda 113380000 2267600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01753e+03 1.18222e+04 1.17725e+01 4.37431e+01 -8.90941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37739e+04 -1.49692e+04 -1.22942e+05 3.06904e+04 -9.22515e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 -2.92397e+01 1.93076e-04 DD step 113384999 load imb.: force 19.8% Step Time Lambda 113385000 2267700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04309e+03 1.18780e+04 1.50265e+01 5.23940e+01 -8.92376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33879e+04 -1.50508e+04 -1.22688e+05 3.03347e+04 -9.23530e+04 Temperature Pressure (bar) Constr. rmsd 2.97101e+02 2.17278e+01 1.85900e-04 DD step 113389999 load imb.: force 24.4% Step Time Lambda 113390000 2267800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97005e+03 1.20566e+04 1.72281e+01 7.54160e+01 -8.87318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41153e+04 -1.51089e+04 -1.22837e+05 3.05178e+04 -9.23189e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 -4.15296e+01 1.91340e-04 DD step 113394999 load imb.: force 26.2% Step Time Lambda 113395000 2267900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95510e+03 1.18043e+04 1.33631e+01 5.68823e+01 -8.89302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36530e+04 -1.48596e+04 -1.22613e+05 3.10963e+04 -9.15167e+04 Temperature Pressure (bar) Constr. rmsd 3.04561e+02 -2.86806e+01 1.99618e-04 DD step 113399999 load imb.: force 20.7% Step Time Lambda 113400000 2268000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09807e+03 1.20720e+04 2.96953e+01 4.57184e+01 -8.93950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43912e+04 -1.51333e+04 -1.23674e+05 3.08568e+04 -9.28172e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -4.50403e+01 2.05894e-04 DD step 113404999 load imb.: force 27.5% Step Time Lambda 113405000 2268100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01492e+03 1.18964e+04 1.31186e+01 6.75087e+01 -8.92461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38154e+04 -1.50777e+04 -1.23147e+05 2.99184e+04 -9.32288e+04 Temperature Pressure (bar) Constr. rmsd 2.93024e+02 -1.78277e+01 1.92012e-04 DD step 113409999 load imb.: force 20.1% Step Time Lambda 113410000 2268200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11331e+03 1.15876e+04 2.08948e+01 6.47940e+01 -8.93954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36412e+04 -1.50584e+04 -1.23308e+05 3.06108e+04 -9.26976e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 2.55676e+01 2.04894e-04 Writing checkpoint, step 113414215 at Sat Apr 4 15:24:02 2015 DD step 113414999 load imb.: force 26.3% Step Time Lambda 113415000 2268300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14644e+03 1.17783e+04 1.12965e+01 6.37300e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38042e+04 -1.50592e+04 -1.23103e+05 3.05687e+04 -9.25347e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -4.30148e+01 1.88840e-04 DD step 113419999 load imb.: force 21.4% Step Time Lambda 113420000 2268400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91058e+03 1.18048e+04 1.76781e+01 6.79359e+01 -8.91576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36776e+04 -1.49281e+04 -1.22962e+05 3.07172e+04 -9.22451e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 1.11224e+02 2.02908e-04 DD step 113424999 load imb.: force 26.0% Step Time Lambda 113425000 2268500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10164e+03 1.18133e+04 1.11903e+01 4.47200e+01 -8.94904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40246e+04 -1.49298e+04 -1.23474e+05 3.07435e+04 -9.27304e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 1.22088e+01 1.97954e-04 DD step 113429999 load imb.: force 27.0% Step Time Lambda 113430000 2268600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93165e+03 1.18390e+04 1.98924e+01 7.70776e+01 -8.93763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34602e+04 -1.49639e+04 -1.22933e+05 3.08092e+04 -9.21236e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 -5.33856e+01 1.91297e-04 DD step 113434999 load imb.: force 24.6% Step Time Lambda 113435000 2268700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92928e+03 1.19659e+04 8.09724e+00 6.19099e+01 -8.85858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34924e+04 -1.49321e+04 -1.22045e+05 3.06322e+04 -9.14130e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 -5.98912e+01 2.04249e-04 DD step 113439999 load imb.: force 20.7% Step Time Lambda 113440000 2268800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01921e+03 1.17525e+04 1.21183e+01 4.94010e+01 -8.93714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34467e+04 -1.47657e+04 -1.22751e+05 3.04300e+04 -9.23206e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 -5.09746e+01 1.96064e-04 DD step 113444999 load imb.: force 18.4% Step Time Lambda 113445000 2268900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19390e+03 1.22241e+04 3.64790e+01 4.16934e+01 -8.91327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45785e+04 -1.50793e+04 -1.23294e+05 3.03461e+04 -9.29483e+04 Temperature Pressure (bar) Constr. rmsd 2.97213e+02 7.00276e+01 1.94860e-04 DD step 113449999 load imb.: force 22.3% Step Time Lambda 113450000 2269000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07133e+03 1.18234e+04 1.26115e+01 5.56619e+01 -8.90199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36374e+04 -1.50267e+04 -1.22721e+05 3.09052e+04 -9.18156e+04 Temperature Pressure (bar) Constr. rmsd 3.02689e+02 5.27675e+01 1.98275e-04 DD step 113454999 load imb.: force 21.2% Step Time Lambda 113455000 2269100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11186e+03 1.18057e+04 1.23934e+01 4.32205e+01 -8.89983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36203e+04 -1.48775e+04 -1.22523e+05 3.06001e+04 -9.19228e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 5.91554e+01 1.92700e-04 DD step 113459999 load imb.: force 23.1% Step Time Lambda 113460000 2269200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97500e+03 1.17840e+04 1.37906e+01 7.63862e+01 -8.95982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39946e+04 -1.50537e+04 -1.23797e+05 3.05786e+04 -9.32188e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 2.22786e+01 2.00973e-04 DD step 113464999 load imb.: force 21.6% Step Time Lambda 113465000 2269300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11418e+03 1.19846e+04 3.34595e+01 5.59424e+01 -8.87180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46569e+04 -1.51342e+04 -1.23321e+05 3.06593e+04 -9.26616e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 -1.39425e+01 1.93806e-04 DD step 113469999 load imb.: force 21.4% Step Time Lambda 113470000 2269400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03811e+03 1.19430e+04 2.65188e+01 5.50571e+01 -8.92761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35475e+04 -1.49561e+04 -1.22717e+05 3.02476e+04 -9.24695e+04 Temperature Pressure (bar) Constr. rmsd 2.96248e+02 5.12767e+00 1.89073e-04 DD step 113474999 load imb.: force 21.2% Step Time Lambda 113475000 2269500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02904e+03 1.19304e+04 1.93645e+01 5.79266e+01 -8.94910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44805e+04 -1.50608e+04 -1.23996e+05 3.04042e+04 -9.35913e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 -8.00033e+00 1.91208e-04 DD step 113479999 load imb.: force 23.0% Step Time Lambda 113480000 2269600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98109e+03 1.17604e+04 2.79845e+01 4.56754e+01 -8.92607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35609e+04 -1.49378e+04 -1.22944e+05 3.08695e+04 -9.20747e+04 Temperature Pressure (bar) Constr. rmsd 3.02339e+02 -1.42884e+01 1.95823e-04 DD step 113484999 load imb.: force 21.7% Step Time Lambda 113485000 2269700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01186e+03 1.17970e+04 1.89483e+01 6.81677e+01 -8.90813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41830e+04 -1.50515e+04 -1.23420e+05 3.08539e+04 -9.25659e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 -4.42780e+01 2.01975e-04 DD step 113489999 load imb.: force 24.0% Step Time Lambda 113490000 2269800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11646e+03 1.18729e+04 1.28791e+01 5.86877e+01 -8.89315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36224e+04 -1.50918e+04 -1.22585e+05 3.02540e+04 -9.23308e+04 Temperature Pressure (bar) Constr. rmsd 2.96310e+02 2.57238e+01 1.95073e-04 DD step 113494999 load imb.: force 23.7% Step Time Lambda 113495000 2269900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96257e+03 1.18559e+04 2.04456e+01 5.87100e+01 -8.93155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44272e+04 -1.50186e+04 -1.23864e+05 3.08930e+04 -9.29707e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 5.71818e-02 2.03947e-04 DD step 113499999 load imb.: force 22.8% Step Time Lambda 113500000 2270000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01334e+03 1.17703e+04 1.67326e+01 6.21773e+01 -8.91377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42915e+04 -1.51242e+04 -1.23691e+05 3.09526e+04 -9.27384e+04 Temperature Pressure (bar) Constr. rmsd 3.03153e+02 6.76416e+01 2.00712e-04 DD step 113504999 load imb.: force 23.8% Step Time Lambda 113505000 2270100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89661e+03 1.18272e+04 1.91890e+01 7.15309e+01 -8.94530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40596e+04 -1.49920e+04 -1.23690e+05 3.05069e+04 -9.31832e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 -5.23983e+01 2.03171e-04 DD step 113509999 load imb.: force 20.2% Step Time Lambda 113510000 2270200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95727e+03 1.18611e+04 2.20311e+01 5.00407e+01 -8.91339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48431e+04 -1.51086e+04 -1.24195e+05 3.05438e+04 -9.36514e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 5.09934e+01 2.07421e-04 DD step 113514999 load imb.: force 25.0% Step Time Lambda 113515000 2270300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03248e+03 1.19316e+04 1.66428e+01 4.39905e+01 -8.90725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42249e+04 -1.51216e+04 -1.23394e+05 3.04957e+04 -9.28987e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 5.18399e+00 2.15982e-04 DD step 113519999 load imb.: force 23.9% Step Time Lambda 113520000 2270400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98708e+03 1.19660e+04 2.53326e+01 4.85769e+01 -8.88186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44978e+04 -1.50424e+04 -1.23332e+05 3.11168e+04 -9.22150e+04 Temperature Pressure (bar) Constr. rmsd 3.04762e+02 1.47784e+02 1.94115e-04 DD step 113524999 load imb.: force 21.8% Step Time Lambda 113525000 2270500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24179e+03 1.20297e+04 1.94241e+01 4.75019e+01 -8.90784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.52720e+04 -1.23231e+05 3.05300e+04 -9.27012e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 -1.62198e+01 1.99483e-04 DD step 113529999 load imb.: force 25.4% Step Time Lambda 113530000 2270600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97650e+03 1.20040e+04 3.64469e+01 6.49955e+01 -8.92298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41957e+04 -1.50809e+04 -1.23424e+05 3.08715e+04 -9.25530e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 1.01342e+02 2.04966e-04 DD step 113534999 load imb.: force 25.8% Step Time Lambda 113535000 2270700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14835e+03 1.20364e+04 2.60807e+01 6.53224e+01 -8.90413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42535e+04 -1.50484e+04 -1.23067e+05 3.03822e+04 -9.26849e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 -3.48681e+01 1.94644e-04 DD step 113539999 load imb.: force 20.7% Step Time Lambda 113540000 2270800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20074e+03 1.19493e+04 1.60006e+01 3.67005e+01 -8.96658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37894e+04 -1.51187e+04 -1.23371e+05 3.10215e+04 -9.23496e+04 Temperature Pressure (bar) Constr. rmsd 3.03828e+02 1.09765e+01 2.00642e-04 DD step 113544999 load imb.: force 26.2% Step Time Lambda 113545000 2270900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06950e+03 1.15995e+04 1.68519e+01 5.84874e+01 -8.94974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36877e+04 -1.48481e+04 -1.23289e+05 3.04049e+04 -9.28840e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 5.59394e+01 1.99727e-04 DD step 113549999 load imb.: force 22.9% Step Time Lambda 113550000 2271000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13098e+03 1.18550e+04 1.75727e+01 5.18720e+01 -8.97050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38561e+04 -1.50893e+04 -1.23595e+05 3.04493e+04 -9.31457e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 -6.52340e+01 1.90750e-04 DD step 113554999 load imb.: force 20.4% Step Time Lambda 113555000 2271100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20470e+03 1.20146e+04 8.36085e+00 6.22963e+01 -8.91523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39679e+04 -1.51122e+04 -1.22943e+05 3.06704e+04 -9.22722e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 1.27491e+02 1.91002e-04 DD step 113559999 load imb.: force 24.3% Step Time Lambda 113560000 2271200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87976e+03 1.16620e+04 1.56187e+01 5.39767e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37665e+04 -1.49631e+04 -1.23310e+05 3.06290e+04 -9.26811e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 -6.07978e+00 2.03684e-04 DD step 113564999 load imb.: force 26.4% Step Time Lambda 113565000 2271300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89987e+03 1.18179e+04 1.66151e+01 5.60014e+01 -8.89938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44355e+04 -1.50509e+04 -1.23690e+05 3.05049e+04 -9.31849e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 6.71702e+01 1.93605e-04 DD step 113569999 load imb.: force 22.9% Step Time Lambda 113570000 2271400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01116e+03 1.18381e+04 1.22827e+01 5.85934e+01 -8.92692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36138e+04 -1.50265e+04 -1.22989e+05 3.04570e+04 -9.25323e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 6.27316e+01 2.08057e-04 DD step 113574999 load imb.: force 21.4% Step Time Lambda 113575000 2271500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12261e+03 1.18480e+04 1.24051e+01 5.15900e+01 -8.93076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39798e+04 -1.50022e+04 -1.23255e+05 3.05021e+04 -9.27528e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 8.21937e+01 2.07893e-04 DD step 113579999 load imb.: force 25.8% Step Time Lambda 113580000 2271600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10577e+03 1.19139e+04 1.40344e+01 5.96167e+01 -8.96852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42241e+04 -1.50770e+04 -1.23893e+05 3.06961e+04 -9.31968e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 -5.09912e+01 2.03670e-04 DD step 113584999 load imb.: force 20.1% Step Time Lambda 113585000 2271700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00174e+03 1.18497e+04 2.72843e+01 5.78288e+01 -8.91796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.50243e+04 -1.23212e+05 3.08240e+04 -9.23882e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 1.18387e+01 2.03013e-04 DD step 113589999 load imb.: force 25.3% Step Time Lambda 113590000 2271800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03202e+03 1.17378e+04 1.72608e+01 5.88770e+01 -8.96596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37515e+04 -1.48949e+04 -1.23460e+05 3.05622e+04 -9.28979e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -6.91748e+01 1.90337e-04 DD step 113594999 load imb.: force 23.1% Step Time Lambda 113595000 2271900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03373e+03 1.20711e+04 1.78467e+01 4.97551e+01 -8.92255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38310e+04 -1.50251e+04 -1.22909e+05 3.05271e+04 -9.23822e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 6.89382e+01 2.04046e-04 DD step 113599999 load imb.: force 22.9% Step Time Lambda 113600000 2272000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12149e+03 1.19377e+04 1.98507e+01 5.54347e+01 -8.92922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42609e+04 -1.50318e+04 -1.23450e+05 3.10966e+04 -9.23536e+04 Temperature Pressure (bar) Constr. rmsd 3.04564e+02 -1.15907e+01 1.93064e-04 DD step 113604999 load imb.: force 24.2% Step Time Lambda 113605000 2272100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11535e+03 1.19633e+04 1.86685e+01 5.50122e+01 -8.93186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43724e+04 -1.50916e+04 -1.23630e+05 3.04540e+04 -9.31763e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 1.16818e+02 1.88838e-04 DD step 113609999 load imb.: force 21.9% Step Time Lambda 113610000 2272200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13499e+03 1.20221e+04 1.03152e+01 5.32222e+01 -8.94081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39839e+04 -1.51875e+04 -1.23359e+05 3.07679e+04 -9.25909e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 -1.24284e+02 1.93480e-04 DD step 113614999 load imb.: force 26.4% Step Time Lambda 113615000 2272300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98543e+03 1.19777e+04 8.79109e+00 5.46985e+01 -8.97912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36658e+04 -1.49890e+04 -1.23419e+05 3.04593e+04 -9.29601e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 2.55199e+01 1.90122e-04 DD step 113619999 load imb.: force 21.8% Step Time Lambda 113620000 2272400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15057e+03 1.18689e+04 9.74654e+00 6.58577e+01 -8.89958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45102e+04 -1.50938e+04 -1.23505e+05 3.07738e+04 -9.27310e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 3.63723e+01 1.80281e-04 DD step 113624999 load imb.: force 22.8% Step Time Lambda 113625000 2272500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01664e+03 1.19322e+04 1.91134e+01 4.61484e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40271e+04 -1.50196e+04 -1.23426e+05 3.05183e+04 -9.29077e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 4.94090e+01 1.84728e-04 DD step 113629999 load imb.: force 24.6% Step Time Lambda 113630000 2272600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24823e+03 1.18054e+04 1.04994e+01 4.65569e+01 -8.90606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36837e+04 -1.50713e+04 -1.22705e+05 3.07434e+04 -9.19616e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 -3.50741e+01 1.96516e-04 DD step 113634999 load imb.: force 22.0% Step Time Lambda 113635000 2272700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15904e+03 1.20532e+04 1.72699e+01 4.67013e+01 -8.95707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.51582e+04 -1.23940e+05 3.09783e+04 -9.29621e+04 Temperature Pressure (bar) Constr. rmsd 3.03405e+02 6.52270e+01 2.10350e-04 DD step 113639999 load imb.: force 21.3% Step Time Lambda 113640000 2272800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92446e+03 1.18572e+04 2.46718e+01 6.34975e+01 -8.87422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37756e+04 -1.49532e+04 -1.22601e+05 3.04090e+04 -9.21922e+04 Temperature Pressure (bar) Constr. rmsd 2.97829e+02 2.62277e+01 2.01379e-04 DD step 113644999 load imb.: force 22.8% Step Time Lambda 113645000 2272900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12093e+03 1.19517e+04 1.25787e+01 7.36253e+01 -8.94605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39329e+04 -1.49899e+04 -1.23224e+05 3.08777e+04 -9.23467e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 -5.94652e+01 2.01377e-04 DD step 113649999 load imb.: force 22.7% Step Time Lambda 113650000 2273000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97073e+03 1.17281e+04 1.72914e+01 7.47978e+01 -8.91859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37082e+04 -1.49961e+04 -1.23099e+05 3.00639e+04 -9.30354e+04 Temperature Pressure (bar) Constr. rmsd 2.94450e+02 3.55497e+01 1.96207e-04 DD step 113654999 load imb.: force 27.0% Step Time Lambda 113655000 2273100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06776e+03 1.21349e+04 2.53180e+01 4.37029e+01 -8.91358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43440e+04 -1.50925e+04 -1.23301e+05 3.06770e+04 -9.26237e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 -3.23988e+01 2.07650e-04 DD step 113659999 load imb.: force 23.0% Step Time Lambda 113660000 2273200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06484e+03 1.19258e+04 1.21017e+01 5.28413e+01 -8.92673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40063e+04 -1.50703e+04 -1.23288e+05 3.04240e+04 -9.28643e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 1.29130e+01 1.94958e-04 DD step 113664999 load imb.: force 21.3% Step Time Lambda 113665000 2273300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98574e+03 1.18936e+04 1.52093e+01 5.47800e+01 -8.86667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42881e+04 -1.48657e+04 -1.22871e+05 3.06422e+04 -9.22289e+04 Temperature Pressure (bar) Constr. rmsd 3.00113e+02 -1.17191e+02 2.13677e-04 DD step 113669999 load imb.: force 22.3% Step Time Lambda 113670000 2273400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07858e+03 1.19391e+04 1.37481e+01 5.63744e+01 -8.86890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39400e+04 -1.51084e+04 -1.22650e+05 3.06902e+04 -9.19593e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 2.17429e+01 2.06604e-04 DD step 113674999 load imb.: force 22.7% Step Time Lambda 113675000 2273500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06873e+03 1.19607e+04 1.51218e+01 7.21296e+01 -8.91230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43632e+04 -1.51015e+04 -1.23471e+05 3.05013e+04 -9.29697e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 4.27627e+00 1.97173e-04 DD step 113679999 load imb.: force 24.3% Step Time Lambda 113680000 2273600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04464e+03 1.18529e+04 2.71930e+01 4.58914e+01 -8.88831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.49335e+04 -1.22917e+05 3.09198e+04 -9.19970e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 -1.39839e+02 1.98392e-04 DD step 113684999 load imb.: force 22.8% Step Time Lambda 113685000 2273700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98950e+03 1.19324e+04 1.68544e+01 5.93881e+01 -8.92730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36104e+04 -1.50352e+04 -1.22920e+05 3.02725e+04 -9.26479e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 -1.46698e+01 1.88559e-04 DD step 113689999 load imb.: force 23.0% Step Time Lambda 113690000 2273800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15739e+03 1.18891e+04 1.33396e+01 5.12176e+01 -8.96548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40832e+04 -1.50174e+04 -1.23644e+05 3.06473e+04 -9.29970e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 7.26531e+01 1.92197e-04 DD step 113694999 load imb.: force 19.4% Step Time Lambda 113695000 2273900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15419e+03 1.19764e+04 1.43019e+01 7.21309e+01 -8.92348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36714e+04 -1.50597e+04 -1.22749e+05 3.06913e+04 -9.20577e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 -5.15263e+00 1.94141e-04 DD step 113699999 load imb.: force 25.3% Step Time Lambda 113700000 2274000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18308e+03 1.17851e+04 1.20461e+01 4.41848e+01 -8.91779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39834e+04 -1.50810e+04 -1.23218e+05 3.09707e+04 -9.22472e+04 Temperature Pressure (bar) Constr. rmsd 3.03330e+02 -1.68232e+01 1.94773e-04 DD step 113704999 load imb.: force 21.7% Step Time Lambda 113705000 2274100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16497e+03 1.19112e+04 1.59549e+01 6.91737e+01 -8.94511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45570e+04 -1.49821e+04 -1.23829e+05 3.03508e+04 -9.34781e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 -3.26013e+01 1.91503e-04 DD step 113709999 load imb.: force 20.7% Step Time Lambda 113710000 2274200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15037e+03 1.18548e+04 9.73474e+00 5.20254e+01 -8.90886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37498e+04 -1.51137e+04 -1.22885e+05 3.09080e+04 -9.19772e+04 Temperature Pressure (bar) Constr. rmsd 3.02716e+02 2.92988e+01 1.88130e-04 DD step 113714999 load imb.: force 25.1% Step Time Lambda 113715000 2274300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95584e+03 1.16877e+04 9.53983e+00 7.77652e+01 -8.94051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34367e+04 -1.48803e+04 -1.22991e+05 3.07829e+04 -9.22083e+04 Temperature Pressure (bar) Constr. rmsd 3.01492e+02 3.11427e+01 1.96472e-04 DD step 113719999 load imb.: force 24.3% Step Time Lambda 113720000 2274400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18872e+03 1.19621e+04 9.16785e+00 4.72592e+01 -8.89545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39547e+04 -1.50651e+04 -1.22767e+05 3.05819e+04 -9.21852e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 -7.50109e+01 1.98226e-04 DD step 113724999 load imb.: force 22.4% Step Time Lambda 113725000 2274500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94732e+03 1.19292e+04 1.08634e+01 5.75236e+01 -8.90869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41271e+04 -1.50334e+04 -1.23303e+05 3.04641e+04 -9.28385e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 5.23561e+00 2.01139e-04 DD step 113729999 load imb.: force 22.8% Step Time Lambda 113730000 2274600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02984e+03 1.20880e+04 2.16843e+01 7.26472e+01 -8.99826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42322e+04 -1.51610e+04 -1.24164e+05 3.08805e+04 -9.32830e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 1.99598e+00 1.94710e-04 DD step 113734999 load imb.: force 20.1% Step Time Lambda 113735000 2274700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14200e+03 1.20705e+04 1.44392e+01 6.65626e+01 -8.95411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43771e+04 -1.51506e+04 -1.23775e+05 3.12447e+04 -9.25305e+04 Temperature Pressure (bar) Constr. rmsd 3.06014e+02 -1.21481e+02 2.07627e-04 DD step 113739999 load imb.: force 24.0% Step Time Lambda 113740000 2274800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23054e+03 1.17978e+04 2.66810e+01 7.16229e+01 -8.95812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35838e+04 -1.49912e+04 -1.23030e+05 3.08385e+04 -9.21910e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 5.62346e+01 2.19791e-04 DD step 113744999 load imb.: force 19.5% Step Time Lambda 113745000 2274900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06534e+03 1.18409e+04 1.11373e+01 5.67263e+01 -8.96177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39563e+04 -1.49626e+04 -1.23563e+05 3.00120e+04 -9.35505e+04 Temperature Pressure (bar) Constr. rmsd 2.93941e+02 -2.83313e+01 1.87729e-04 DD step 113749999 load imb.: force 19.6% Step Time Lambda 113750000 2275000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14136e+03 1.18351e+04 1.64654e+01 5.27828e+01 -8.97874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42625e+04 -1.50211e+04 -1.24025e+05 3.08690e+04 -9.31563e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 6.34573e+00 1.99950e-04 DD step 113754999 load imb.: force 23.3% Step Time Lambda 113755000 2275100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78209e+03 1.17784e+04 1.89622e+01 5.63627e+01 -8.90587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46091e+04 -1.49693e+04 -1.24001e+05 3.08480e+04 -9.31534e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 6.16446e+01 1.95620e-04 DD step 113759999 load imb.: force 26.3% Step Time Lambda 113760000 2275200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93890e+03 1.18674e+04 9.09656e+00 6.66167e+01 -8.91359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40287e+04 -1.50087e+04 -1.23291e+05 3.04740e+04 -9.28174e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 -3.11922e+01 1.99165e-04 DD step 113764999 load imb.: force 23.2% Step Time Lambda 113765000 2275300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04503e+03 1.18540e+04 1.56751e+01 4.50132e+01 -8.90846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40166e+04 -1.49685e+04 -1.23110e+05 3.02459e+04 -9.28640e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 -2.99046e+01 1.95197e-04 DD step 113769999 load imb.: force 23.3% Step Time Lambda 113770000 2275400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11506e+03 1.20232e+04 1.44422e+01 7.63429e+01 -8.90219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43699e+04 -1.50822e+04 -1.23245e+05 3.06823e+04 -9.25626e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 1.01675e+02 1.99222e-04 DD step 113774999 load imb.: force 25.4% Step Time Lambda 113775000 2275500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06679e+03 1.18639e+04 9.19962e+00 9.18911e+01 -8.94343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42307e+04 -1.50730e+04 -1.23706e+05 3.06705e+04 -9.30356e+04 Temperature Pressure (bar) Constr. rmsd 3.00391e+02 1.23481e+01 1.92660e-04 DD step 113779999 load imb.: force 20.5% Step Time Lambda 113780000 2275600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09904e+03 1.21123e+04 1.09371e+01 5.09511e+01 -9.00321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40307e+04 -1.52643e+04 -1.24054e+05 3.07884e+04 -9.32655e+04 Temperature Pressure (bar) Constr. rmsd 3.01545e+02 -3.46172e+01 1.87318e-04 DD step 113784999 load imb.: force 20.9% Step Time Lambda 113785000 2275700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07810e+03 1.20366e+04 1.12751e+01 4.30977e+01 -8.95545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47296e+04 -1.51073e+04 -1.24222e+05 3.07402e+04 -9.34822e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 7.66475e+01 2.07196e-04 DD step 113789999 load imb.: force 26.4% Step Time Lambda 113790000 2275800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05113e+03 1.18371e+04 1.83128e+01 5.76533e+01 -8.92828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40453e+04 -1.50338e+04 -1.23398e+05 3.06397e+04 -9.27581e+04 Temperature Pressure (bar) Constr. rmsd 3.00089e+02 7.22452e+00 1.95358e-04 DD step 113794999 load imb.: force 19.8% Step Time Lambda 113795000 2275900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09188e+03 1.18945e+04 1.32986e+01 6.77057e+01 -9.01013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41995e+04 -1.50466e+04 -1.24280e+05 3.06821e+04 -9.35980e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 4.23495e+01 2.01563e-04 DD step 113799999 load imb.: force 29.0% Step Time Lambda 113800000 2276000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94832e+03 1.20179e+04 2.09117e+01 4.87061e+01 -8.92068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40155e+04 -1.50999e+04 -1.23286e+05 3.04381e+04 -9.28481e+04 Temperature Pressure (bar) Constr. rmsd 2.98114e+02 3.55567e+01 2.00464e-04 DD step 113804999 load imb.: force 23.5% Step Time Lambda 113805000 2276100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19332e+03 1.19456e+04 7.91211e+00 6.10402e+01 -8.94086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37876e+04 -1.50802e+04 -1.23068e+05 3.14858e+04 -9.15827e+04 Temperature Pressure (bar) Constr. rmsd 3.08376e+02 4.13346e+01 2.10421e-04 DD step 113809999 load imb.: force 22.4% Step Time Lambda 113810000 2276200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98324e+03 1.20334e+04 1.85655e+01 5.42315e+01 -8.91368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38802e+04 -1.50297e+04 -1.22957e+05 3.04355e+04 -9.25218e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 -1.43493e+01 1.89466e-04 DD step 113814999 load imb.: force 21.8% Step Time Lambda 113815000 2276300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16680e+03 1.17756e+04 6.25977e+00 5.03368e+01 -8.94948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37278e+04 -1.50038e+04 -1.23227e+05 3.12611e+04 -9.19662e+04 Temperature Pressure (bar) Constr. rmsd 3.06175e+02 2.78798e+00 2.04031e-04 DD step 113819999 load imb.: force 19.7% Step Time Lambda 113820000 2276400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15329e+03 1.19925e+04 1.88929e+01 8.25880e+01 -8.92453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37309e+04 -1.52527e+04 -1.22982e+05 3.10870e+04 -9.18945e+04 Temperature Pressure (bar) Constr. rmsd 3.04470e+02 2.88095e+01 1.83067e-04 DD step 113824999 load imb.: force 22.2% Step Time Lambda 113825000 2276500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01850e+03 1.21414e+04 2.12869e+01 6.08915e+01 -8.97628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45281e+04 -1.53155e+04 -1.24364e+05 3.07135e+04 -9.36508e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 -6.29603e+00 2.08440e-04 DD step 113829999 load imb.: force 19.8% Step Time Lambda 113830000 2276600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09859e+03 1.19633e+04 1.48122e+01 4.50490e+01 -8.92997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38337e+04 -1.50448e+04 -1.23056e+05 3.08337e+04 -9.22227e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 -5.86707e+01 2.02648e-04 DD step 113834999 load imb.: force 21.4% Step Time Lambda 113835000 2276700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97255e+03 1.18855e+04 1.58025e+01 4.95085e+01 -8.93999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37016e+04 -1.49956e+04 -1.23174e+05 3.05529e+04 -9.26208e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 2.42517e+00 2.12662e-04 DD step 113839999 load imb.: force 21.8% Step Time Lambda 113840000 2276800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01532e+03 1.18860e+04 1.53090e+01 4.55683e+01 -8.90368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31792e+04 -1.49113e+04 -1.22165e+05 3.05442e+04 -9.16209e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 -6.57213e+01 1.86051e-04 DD step 113844999 load imb.: force 22.7% Step Time Lambda 113845000 2276900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22639e+03 1.19182e+04 1.06101e+01 4.92405e+01 -8.96883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41984e+04 -1.51267e+04 -1.23809e+05 3.00840e+04 -9.37249e+04 Temperature Pressure (bar) Constr. rmsd 2.94646e+02 -3.65732e+01 1.83177e-04 DD step 113849999 load imb.: force 20.8% Step Time Lambda 113850000 2277000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07090e+03 1.19381e+04 2.11131e+01 4.65320e+01 -8.93806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39375e+04 -1.50860e+04 -1.23327e+05 3.07122e+04 -9.26152e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -3.64101e+01 2.00824e-04 DD step 113854999 load imb.: force 23.1% Step Time Lambda 113855000 2277100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12577e+03 1.17767e+04 2.80904e+01 6.17693e+01 -8.90171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40225e+04 -1.49240e+04 -1.22971e+05 3.05716e+04 -9.23996e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 2.44303e+01 1.93488e-04 DD step 113859999 load imb.: force 24.1% Step Time Lambda 113860000 2277200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06422e+03 1.18194e+04 1.64493e+01 4.76477e+01 -8.94413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37892e+04 -1.49158e+04 -1.23198e+05 3.07683e+04 -9.24301e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 8.05079e+01 1.93815e-04 DD step 113864999 load imb.: force 21.6% Step Time Lambda 113865000 2277300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14389e+03 1.16462e+04 8.61664e+00 5.27118e+01 -8.91809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37409e+04 -1.49625e+04 -1.23033e+05 3.04715e+04 -9.25615e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 -6.19717e+01 1.93234e-04 DD step 113869999 load imb.: force 22.9% Step Time Lambda 113870000 2277400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13554e+03 1.17063e+04 1.20309e+01 4.13724e+01 -8.93209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33659e+04 -1.50170e+04 -1.22809e+05 3.04290e+04 -9.23796e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 -3.42282e+01 1.93907e-04 DD step 113874999 load imb.: force 23.4% Step Time Lambda 113875000 2277500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06576e+03 1.18606e+04 1.44631e+01 7.11112e+01 -8.89110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42688e+04 -1.51681e+04 -1.23336e+05 3.08325e+04 -9.25035e+04 Temperature Pressure (bar) Constr. rmsd 3.01976e+02 -1.21368e+01 1.93052e-04 Writing checkpoint, step 113877955 at Sat Apr 4 15:39:02 2015 DD step 113879999 load imb.: force 21.9% Step Time Lambda 113880000 2277600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14947e+03 1.18485e+04 2.23212e+01 5.25921e+01 -8.97407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41354e+04 -1.51333e+04 -1.23937e+05 3.05200e+04 -9.34165e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -4.27939e+01 2.01353e-04 DD step 113884999 load imb.: force 27.4% Step Time Lambda 113885000 2277700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99054e+03 1.17020e+04 2.92501e+01 7.43700e+01 -8.94043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31106e+04 -1.49758e+04 -1.22695e+05 3.08599e+04 -9.18347e+04 Temperature Pressure (bar) Constr. rmsd 3.02245e+02 -4.27368e+01 1.97930e-04 DD step 113889999 load imb.: force 23.3% Step Time Lambda 113890000 2277800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13395e+03 1.18969e+04 3.05924e+01 5.82218e+01 -8.91005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41182e+04 -1.50405e+04 -1.23139e+05 3.09763e+04 -9.21632e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 -5.27124e+01 2.07958e-04 DD step 113894999 load imb.: force 26.3% Step Time Lambda 113895000 2277900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02221e+03 1.19687e+04 1.84308e+01 7.14382e+01 -8.86826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45876e+04 -1.50681e+04 -1.23257e+05 3.11412e+04 -9.21162e+04 Temperature Pressure (bar) Constr. rmsd 3.05001e+02 3.97475e+01 2.04745e-04 DD step 113899999 load imb.: force 21.8% Step Time Lambda 113900000 2278000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15276e+03 1.16998e+04 1.22363e+01 5.11330e+01 -8.93097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39651e+04 -1.48430e+04 -1.23202e+05 3.04925e+04 -9.27093e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 1.00969e+01 1.78875e-04 DD step 113904999 load imb.: force 25.4% Step Time Lambda 113905000 2278100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07078e+03 1.21104e+04 2.08607e+01 5.11466e+01 -8.96003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44002e+04 -1.51737e+04 -1.23921e+05 3.07117e+04 -9.32093e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 -4.64656e+01 1.84218e-04 DD step 113909999 load imb.: force 20.0% Step Time Lambda 113910000 2278200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96835e+03 1.18634e+04 2.24366e+01 5.72208e+01 -8.88148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41919e+04 -1.50324e+04 -1.23128e+05 3.05771e+04 -9.25505e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 2.85755e+01 1.94447e-04 DD step 113914999 load imb.: force 24.3% Step Time Lambda 113915000 2278300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13218e+03 1.19431e+04 1.15116e+01 8.00816e+01 -8.87134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44492e+04 -1.51426e+04 -1.23138e+05 3.06840e+04 -9.24543e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 6.17006e+01 1.96031e-04 DD step 113919999 load imb.: force 20.7% Step Time Lambda 113920000 2278400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88355e+03 1.22684e+04 1.03339e+01 7.51259e+01 -8.94400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.50502e+04 -1.23710e+05 3.06010e+04 -9.31087e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 8.82406e+01 2.15387e-04 DD step 113924999 load imb.: force 25.4% Step Time Lambda 113925000 2278500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99149e+03 1.17314e+04 1.91849e+01 6.62246e+01 -8.96047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35615e+04 -1.50129e+04 -1.23371e+05 3.08138e+04 -9.25569e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -2.82705e+01 1.98022e-04 DD step 113929999 load imb.: force 24.3% Step Time Lambda 113930000 2278600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98785e+03 1.21386e+04 2.14563e+01 5.66607e+01 -8.89656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40823e+04 -1.50160e+04 -1.22859e+05 3.09894e+04 -9.18701e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 8.52587e+00 2.06777e-04 DD step 113934999 load imb.: force 20.8% Step Time Lambda 113935000 2278700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00295e+03 1.18068e+04 1.72320e+01 5.88887e+01 -8.91603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39385e+04 -1.50920e+04 -1.23305e+05 3.06176e+04 -9.26873e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 9.48360e+00 1.95800e-04 DD step 113939999 load imb.: force 24.3% Step Time Lambda 113940000 2278800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12811e+03 1.17163e+04 1.81551e+01 7.60064e+01 -8.93249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35642e+04 -1.50214e+04 -1.22972e+05 3.08211e+04 -9.21508e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 -3.85264e+01 1.96876e-04 DD step 113944999 load imb.: force 24.0% Step Time Lambda 113945000 2278900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90407e+03 1.18919e+04 2.14853e+01 5.96040e+01 -8.88201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40906e+04 -1.48759e+04 -1.22909e+05 3.06821e+04 -9.22274e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -5.00963e+01 1.93486e-04 DD step 113949999 load imb.: force 21.2% Step Time Lambda 113950000 2279000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85862e+03 1.17144e+04 2.41962e+01 6.32601e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36216e+04 -1.48428e+04 -1.23169e+05 3.07873e+04 -9.23820e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 -2.25634e+01 1.95568e-04 DD step 113954999 load imb.: force 23.8% Step Time Lambda 113955000 2279100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92768e+03 1.22999e+04 2.06801e+01 7.21033e+01 -8.89222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47144e+04 -1.52308e+04 -1.23547e+05 3.05790e+04 -9.29680e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -2.69093e+01 1.90253e-04 DD step 113959999 load imb.: force 22.4% Step Time Lambda 113960000 2279200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88825e+03 1.17500e+04 1.81336e+01 7.73581e+01 -8.90661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38647e+04 -1.48272e+04 -1.23024e+05 3.08586e+04 -9.21656e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 6.52519e+00 1.90143e-04 DD step 113964999 load imb.: force 21.4% Step Time Lambda 113965000 2279300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10559e+03 1.17737e+04 1.51023e+01 5.16067e+01 -8.88865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35171e+04 -1.50162e+04 -1.22474e+05 3.07401e+04 -9.17337e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 -1.10318e+02 2.03893e-04 DD step 113969999 load imb.: force 23.1% Step Time Lambda 113970000 2279400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28807e+03 1.21218e+04 1.06192e+01 6.37475e+01 -8.93742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47755e+04 -1.53046e+04 -1.23970e+05 3.09257e+04 -9.30443e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 6.35048e+01 2.08547e-04 DD step 113974999 load imb.: force 23.1% Step Time Lambda 113975000 2279500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02187e+03 1.20412e+04 1.02738e+01 6.55992e+01 -8.93594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39507e+04 -1.49518e+04 -1.23123e+05 3.10695e+04 -9.20534e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 -3.38193e+01 2.03948e-04 DD step 113979999 load imb.: force 24.5% Step Time Lambda 113980000 2279600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08385e+03 1.17956e+04 6.89269e+00 3.58418e+01 -8.91768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39902e+04 -1.49408e+04 -1.23186e+05 3.10370e+04 -9.21485e+04 Temperature Pressure (bar) Constr. rmsd 3.03980e+02 9.01528e+01 2.05051e-04 DD step 113984999 load imb.: force 21.7% Step Time Lambda 113985000 2279700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11607e+03 1.19284e+04 6.53948e+00 4.55087e+01 -8.92111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39807e+04 -1.49675e+04 -1.23063e+05 3.10763e+04 -9.19866e+04 Temperature Pressure (bar) Constr. rmsd 3.04364e+02 -2.53191e+01 1.96150e-04 DD step 113989999 load imb.: force 22.0% Step Time Lambda 113990000 2279800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84030e+03 1.19990e+04 1.15194e+01 5.73629e+01 -8.90464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42499e+04 -1.50692e+04 -1.23457e+05 3.05735e+04 -9.28838e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 1.02050e+01 1.98128e-04 DD step 113994999 load imb.: force 22.2% Step Time Lambda 113995000 2279900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04777e+03 1.19494e+04 2.17670e+01 5.45076e+01 -8.95315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36504e+04 -1.48983e+04 -1.23007e+05 3.01828e+04 -9.28239e+04 Temperature Pressure (bar) Constr. rmsd 2.95614e+02 2.29437e+01 1.94129e-04 DD step 113999999 load imb.: force 21.0% Step Time Lambda 114000000 2280000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04631e+03 1.18205e+04 1.38451e+01 5.67367e+01 -8.85275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41775e+04 -1.50448e+04 -1.22812e+05 3.02595e+04 -9.25530e+04 Temperature Pressure (bar) Constr. rmsd 2.96365e+02 2.18800e+01 2.00435e-04 DD step 114004999 load imb.: force 20.8% Step Time Lambda 114005000 2280100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90279e+03 1.19008e+04 1.44101e+01 6.66122e+01 -8.89188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40175e+04 -1.50451e+04 -1.23097e+05 3.13464e+04 -9.17504e+04 Temperature Pressure (bar) Constr. rmsd 3.07010e+02 2.52054e+00 2.00804e-04 DD step 114009999 load imb.: force 21.3% Step Time Lambda 114010000 2280200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17875e+03 1.18184e+04 1.14330e+01 5.88723e+01 -8.93292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40952e+04 -1.51558e+04 -1.23513e+05 3.05259e+04 -9.29868e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 -4.83002e+01 2.02085e-04 DD step 114014999 load imb.: force 22.8% Step Time Lambda 114015000 2280300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12669e+03 1.20078e+04 1.81892e+01 4.61942e+01 -8.91560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47071e+04 -1.50081e+04 -1.23672e+05 3.04161e+04 -9.32563e+04 Temperature Pressure (bar) Constr. rmsd 2.97899e+02 1.54138e+01 2.01787e-04 DD step 114019999 load imb.: force 21.2% Step Time Lambda 114020000 2280400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10044e+03 1.18385e+04 8.59461e+00 6.48090e+01 -8.90500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39152e+04 -1.49754e+04 -1.22928e+05 3.09279e+04 -9.20004e+04 Temperature Pressure (bar) Constr. rmsd 3.02911e+02 8.13032e+01 2.07016e-04 DD step 114024999 load imb.: force 19.9% Step Time Lambda 114025000 2280500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11091e+03 1.21106e+04 1.72630e+01 4.80828e+01 -8.92756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39675e+04 -1.51589e+04 -1.23115e+05 3.08318e+04 -9.22834e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 2.50471e+01 1.99046e-04 DD step 114029999 load imb.: force 20.5% Step Time Lambda 114030000 2280600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06411e+03 1.17744e+04 2.06839e+01 6.53231e+01 -8.88775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42626e+04 -1.48758e+04 -1.23091e+05 3.06331e+04 -9.24584e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 2.11196e+01 1.99255e-04 DD step 114034999 load imb.: force 25.5% Step Time Lambda 114035000 2280700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89697e+03 1.20299e+04 9.08740e+00 5.26194e+01 -8.87968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47670e+04 -1.51648e+04 -1.23740e+05 3.12135e+04 -9.25265e+04 Temperature Pressure (bar) Constr. rmsd 3.05709e+02 3.41102e+01 1.90837e-04 DD step 114039999 load imb.: force 24.9% Step Time Lambda 114040000 2280800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01632e+03 1.16690e+04 1.96235e+01 6.53135e+01 -8.86487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36821e+04 -1.50048e+04 -1.22565e+05 3.02021e+04 -9.23632e+04 Temperature Pressure (bar) Constr. rmsd 2.95802e+02 3.53189e+01 1.99182e-04 DD step 114044999 load imb.: force 27.0% Step Time Lambda 114045000 2280900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96650e+03 1.19784e+04 1.93693e+01 4.74074e+01 -8.93257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44549e+04 -1.50998e+04 -1.23869e+05 3.09157e+04 -9.29531e+04 Temperature Pressure (bar) Constr. rmsd 3.02792e+02 -1.65257e+00 2.09634e-04 DD step 114049999 load imb.: force 21.4% Step Time Lambda 114050000 2281000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23351e+03 1.18500e+04 1.17875e+01 6.91034e+01 -8.92462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36083e+04 -1.51130e+04 -1.22803e+05 3.07756e+04 -9.20274e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 3.57217e+01 2.04861e-04 DD step 114054999 load imb.: force 23.4% Step Time Lambda 114055000 2281100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10302e+03 1.19456e+04 2.36557e+01 7.72580e+01 -8.90352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39931e+04 -1.51985e+04 -1.23077e+05 3.09753e+04 -9.21020e+04 Temperature Pressure (bar) Constr. rmsd 3.03375e+02 4.76845e+01 2.01872e-04 DD step 114059999 load imb.: force 22.3% Step Time Lambda 114060000 2281200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09908e+03 1.18414e+04 1.65267e+01 5.95804e+01 -8.94457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39730e+04 -1.49533e+04 -1.23355e+05 3.08200e+04 -9.25354e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 1.43616e+01 1.92094e-04 DD step 114064999 load imb.: force 22.0% Step Time Lambda 114065000 2281300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00964e+03 1.19058e+04 8.01475e+00 5.60516e+01 -8.94872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36949e+04 -1.49959e+04 -1.23199e+05 3.03482e+04 -9.28504e+04 Temperature Pressure (bar) Constr. rmsd 2.97233e+02 3.59417e+01 1.94909e-04 DD step 114069999 load imb.: force 18.4% Step Time Lambda 114070000 2281400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16324e+03 1.21230e+04 1.90133e+01 4.56341e+01 -8.89222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44441e+04 -1.50969e+04 -1.23112e+05 3.00215e+04 -9.30909e+04 Temperature Pressure (bar) Constr. rmsd 2.94034e+02 -1.00881e+02 1.90800e-04 DD step 114074999 load imb.: force 20.3% Step Time Lambda 114075000 2281500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09361e+03 1.19069e+04 1.81308e+01 6.51525e+01 -8.88272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44229e+04 -1.50980e+04 -1.23264e+05 3.10038e+04 -9.22605e+04 Temperature Pressure (bar) Constr. rmsd 3.03655e+02 4.00219e+01 2.02486e-04 DD step 114079999 load imb.: force 24.3% Step Time Lambda 114080000 2281600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09249e+03 1.19619e+04 2.36964e+01 4.01689e+01 -8.91230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39427e+04 -1.52355e+04 -1.23183e+05 3.06259e+04 -9.25571e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 7.54125e+00 1.97183e-04 DD step 114084999 load imb.: force 24.9% Step Time Lambda 114085000 2281700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15542e+03 1.18594e+04 1.09115e+01 7.21672e+01 -8.92619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34510e+04 -1.49528e+04 -1.22568e+05 3.04550e+04 -9.21129e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 -3.33173e+01 1.97377e-04 DD step 114089999 load imb.: force 22.5% Step Time Lambda 114090000 2281800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21899e+03 1.20678e+04 2.94265e+01 5.43992e+01 -8.92286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42165e+04 -1.51381e+04 -1.23213e+05 3.05262e+04 -9.26865e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -5.35674e+01 1.85126e-04 DD step 114094999 load imb.: force 23.4% Step Time Lambda 114095000 2281900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90797e+03 1.19505e+04 2.26541e+01 4.77852e+01 -8.94330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41728e+04 -1.50929e+04 -1.23770e+05 3.05205e+04 -9.32492e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 8.54253e+01 2.00851e-04 DD step 114099999 load imb.: force 27.1% Step Time Lambda 114100000 2282000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02317e+03 1.19935e+04 2.41284e+01 8.55994e+01 -8.93986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30822e+04 -1.49235e+04 -1.22278e+05 3.04382e+04 -9.18397e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 -1.04994e+02 1.96829e-04 DD step 114104999 load imb.: force 22.3% Step Time Lambda 114105000 2282100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08216e+03 1.17146e+04 2.95484e+01 6.67548e+01 -8.93068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37261e+04 -1.49206e+04 -1.23060e+05 3.08207e+04 -9.22397e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 -3.21855e+01 1.95082e-04 DD step 114109999 load imb.: force 22.6% Step Time Lambda 114110000 2282200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77851e+03 1.21483e+04 2.12031e+01 6.03306e+01 -8.91060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41900e+04 -1.50012e+04 -1.23289e+05 3.07664e+04 -9.25225e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 1.40314e+01 1.98818e-04 DD step 114114999 load imb.: force 22.6% Step Time Lambda 114115000 2282300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84515e+03 1.19330e+04 1.52852e+01 5.05545e+01 -8.90372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37696e+04 -1.49886e+04 -1.22951e+05 3.05663e+04 -9.23851e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 -9.82848e+01 1.95301e-04 DD step 114119999 load imb.: force 24.2% Step Time Lambda 114120000 2282400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98883e+03 1.18572e+04 1.98757e+01 5.86551e+01 -8.96768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36790e+04 -1.49998e+04 -1.23431e+05 3.09122e+04 -9.25189e+04 Temperature Pressure (bar) Constr. rmsd 3.02758e+02 2.56359e+01 1.96079e-04 DD step 114124999 load imb.: force 20.9% Step Time Lambda 114125000 2282500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99943e+03 1.18469e+04 9.07060e+00 6.30799e+01 -8.90421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44593e+04 -1.48351e+04 -1.23418e+05 3.08219e+04 -9.25962e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 5.60616e+01 1.99723e-04 DD step 114129999 load imb.: force 22.8% Step Time Lambda 114130000 2282600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16042e+03 1.19125e+04 1.92343e+01 5.63588e+01 -8.89534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38625e+04 -1.51224e+04 -1.22790e+05 3.05450e+04 -9.22448e+04 Temperature Pressure (bar) Constr. rmsd 2.99161e+02 -7.18754e+01 1.98155e-04 DD step 114134999 load imb.: force 26.4% Step Time Lambda 114135000 2282700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04795e+03 1.19553e+04 2.38431e+01 3.98553e+01 -8.92645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40854e+04 -1.51077e+04 -1.23391e+05 3.03592e+04 -9.30314e+04 Temperature Pressure (bar) Constr. rmsd 2.97342e+02 -4.69192e+01 1.82079e-04 DD step 114139999 load imb.: force 22.0% Step Time Lambda 114140000 2282800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81627e+03 1.18666e+04 1.48815e+01 5.36222e+01 -8.84702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40394e+04 -1.49533e+04 -1.22711e+05 3.05539e+04 -9.21576e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 1.40662e+02 2.03146e-04 DD step 114144999 load imb.: force 21.3% Step Time Lambda 114145000 2282900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89144e+03 1.19867e+04 1.51827e+01 5.78000e+01 -8.94254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37553e+04 -1.50131e+04 -1.23243e+05 3.05437e+04 -9.26990e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 4.84366e+01 1.89593e-04 DD step 114149999 load imb.: force 22.0% Step Time Lambda 114150000 2283000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16968e+03 1.18656e+04 1.57419e+01 7.13548e+01 -8.85681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44698e+04 -1.50569e+04 -1.22972e+05 3.12064e+04 -9.17660e+04 Temperature Pressure (bar) Constr. rmsd 3.05639e+02 3.92220e+01 2.15440e-04 DD step 114154999 load imb.: force 23.0% Step Time Lambda 114155000 2283100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07853e+03 1.17179e+04 2.59362e+01 6.43347e+01 -8.93565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36771e+04 -1.48787e+04 -1.23026e+05 3.08219e+04 -9.22038e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 5.66378e+01 1.94879e-04 DD step 114159999 load imb.: force 21.6% Step Time Lambda 114160000 2283200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99607e+03 1.18001e+04 2.31830e+01 6.07013e+01 -8.89440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33177e+04 -1.49655e+04 -1.22347e+05 3.11004e+04 -9.12467e+04 Temperature Pressure (bar) Constr. rmsd 3.04601e+02 -3.05579e+00 1.95441e-04 DD step 114164999 load imb.: force 22.9% Step Time Lambda 114165000 2283300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10091e+03 1.21750e+04 1.49399e+01 4.65866e+01 -8.96140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41892e+04 -1.51423e+04 -1.23608e+05 2.99538e+04 -9.36542e+04 Temperature Pressure (bar) Constr. rmsd 2.93371e+02 -1.27008e+01 2.03918e-04 DD step 114169999 load imb.: force 21.8% Step Time Lambda 114170000 2283400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99624e+03 1.20937e+04 1.96814e+01 5.50199e+01 -8.91994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44678e+04 -1.51847e+04 -1.23687e+05 3.08257e+04 -9.28615e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 1.02193e+01 1.94217e-04 DD step 114174999 load imb.: force 27.0% Step Time Lambda 114175000 2283500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08639e+03 1.19550e+04 1.98173e+01 6.82621e+01 -8.93480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.52263e+04 -1.24096e+05 3.12539e+04 -9.28422e+04 Temperature Pressure (bar) Constr. rmsd 3.06104e+02 1.10669e+02 1.98207e-04 DD step 114179999 load imb.: force 21.0% Step Time Lambda 114180000 2283600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09545e+03 1.19022e+04 1.91018e+01 5.68111e+01 -8.94481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40399e+04 -1.50592e+04 -1.23474e+05 3.00988e+04 -9.33749e+04 Temperature Pressure (bar) Constr. rmsd 2.94791e+02 6.13959e+00 1.95087e-04 DD step 114184999 load imb.: force 28.4% Step Time Lambda 114185000 2283700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15624e+03 1.18311e+04 2.25295e+01 7.87260e+01 -8.86741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41146e+04 -1.51280e+04 -1.22828e+05 3.08223e+04 -9.20058e+04 Temperature Pressure (bar) Constr. rmsd 3.01877e+02 3.56450e+01 1.96935e-04 DD step 114189999 load imb.: force 28.0% Step Time Lambda 114190000 2283800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94902e+03 1.21898e+04 1.62497e+01 4.69823e+01 -8.89305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40722e+04 -1.49068e+04 -1.22707e+05 3.04462e+04 -9.22612e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 2.38826e+01 2.01154e-04 DD step 114194999 load imb.: force 20.4% Step Time Lambda 114195000 2283900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85030e+03 1.17755e+04 1.71748e+01 6.70790e+01 -8.86870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37872e+04 -1.50413e+04 -1.22805e+05 3.12409e+04 -9.15645e+04 Temperature Pressure (bar) Constr. rmsd 3.05977e+02 2.76954e+01 2.03248e-04 DD step 114199999 load imb.: force 21.6% Step Time Lambda 114200000 2284000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98155e+03 1.19362e+04 1.99558e+01 5.20796e+01 -8.95101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.49614e+04 -1.23473e+05 3.06283e+04 -9.28449e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 -6.19246e+00 2.02362e-04 DD step 114204999 load imb.: force 24.3% Step Time Lambda 114205000 2284100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95491e+03 1.17860e+04 1.47673e+01 4.87498e+01 -8.87539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36708e+04 -1.50312e+04 -1.22651e+05 3.04748e+04 -9.21767e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -2.97692e+01 1.91162e-04 DD step 114209999 load imb.: force 20.0% Step Time Lambda 114210000 2284200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91610e+03 1.20310e+04 1.50915e+01 6.84236e+01 -8.89340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39614e+04 -1.49504e+04 -1.22815e+05 3.04833e+04 -9.23319e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 7.82918e+01 2.14641e-04 DD step 114214999 load imb.: force 20.7% Step Time Lambda 114215000 2284300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00737e+03 1.20139e+04 1.90436e+01 6.14776e+01 -8.83861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39898e+04 -1.50611e+04 -1.22335e+05 3.07672e+04 -9.15680e+04 Temperature Pressure (bar) Constr. rmsd 3.01337e+02 -2.52511e+01 1.98216e-04 DD step 114219999 load imb.: force 21.4% Step Time Lambda 114220000 2284400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26266e+03 1.19940e+04 2.23937e+01 5.20581e+01 -8.97430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37932e+04 -1.50792e+04 -1.23284e+05 3.08697e+04 -9.24146e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 -7.94244e+01 1.93819e-04 DD step 114224999 load imb.: force 24.3% Step Time Lambda 114225000 2284500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92178e+03 1.16970e+04 1.19968e+01 7.12262e+01 -8.86433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38165e+04 -1.48405e+04 -1.22598e+05 3.06280e+04 -9.19702e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 3.06651e+01 1.81416e-04 DD step 114229999 load imb.: force 24.9% Step Time Lambda 114230000 2284600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99485e+03 1.19118e+04 1.20437e+01 6.04494e+01 -8.91682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37979e+04 -1.48281e+04 -1.22815e+05 3.08097e+04 -9.20053e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 -3.64611e+00 1.90110e-04 DD step 114234999 load imb.: force 23.5% Step Time Lambda 114235000 2284700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02171e+03 1.20610e+04 9.42784e+00 8.68722e+01 -8.92276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43855e+04 -1.50194e+04 -1.23453e+05 3.07221e+04 -9.27314e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 8.61192e+01 2.12245e-04 DD step 114239999 load imb.: force 22.8% Step Time Lambda 114240000 2284800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90232e+03 1.18695e+04 2.21417e+01 5.60584e+01 -8.95572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.50493e+04 -1.23834e+05 3.11997e+04 -9.26347e+04 Temperature Pressure (bar) Constr. rmsd 3.05573e+02 6.86994e+01 1.91922e-04 DD step 114244999 load imb.: force 22.3% Step Time Lambda 114245000 2284900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04247e+03 1.18736e+04 2.72871e+01 7.86124e+01 -8.92852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35525e+04 -1.50960e+04 -1.22912e+05 3.05690e+04 -9.23427e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 -1.07296e+02 1.89028e-04 DD step 114249999 load imb.: force 26.3% Step Time Lambda 114250000 2285000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94415e+03 1.18751e+04 2.53821e+01 4.06186e+01 -8.93291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38509e+04 -1.49218e+04 -1.23217e+05 3.04337e+04 -9.27828e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 -2.57004e+01 1.93528e-04 DD step 114254999 load imb.: force 24.1% Step Time Lambda 114255000 2285100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07737e+03 1.19802e+04 4.07326e+01 4.68714e+01 -8.93174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41564e+04 -1.49851e+04 -1.23314e+05 3.06200e+04 -9.26937e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -9.18515e+00 1.96631e-04 DD step 114259999 load imb.: force 24.1% Step Time Lambda 114260000 2285200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99417e+03 1.20309e+04 1.57207e+01 6.81349e+01 -8.92231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36991e+04 -1.50072e+04 -1.22820e+05 3.15898e+04 -9.12306e+04 Temperature Pressure (bar) Constr. rmsd 3.09394e+02 6.09844e+01 2.03502e-04 DD step 114264999 load imb.: force 25.1% Step Time Lambda 114265000 2285300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97013e+03 1.19746e+04 1.52935e+01 7.92452e+01 -8.91634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38399e+04 -1.48795e+04 -1.22843e+05 3.05801e+04 -9.22633e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 1.76854e+01 1.98834e-04 DD step 114269999 load imb.: force 25.8% Step Time Lambda 114270000 2285400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98102e+03 1.19524e+04 2.73798e+01 5.35606e+01 -8.93034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42088e+04 -1.50225e+04 -1.23520e+05 3.04347e+04 -9.30856e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 4.71114e+00 1.99397e-04 DD step 114274999 load imb.: force 23.0% Step Time Lambda 114275000 2285500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91439e+03 1.19582e+04 1.62211e+01 4.91695e+01 -8.94005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40113e+04 -1.49829e+04 -1.23457e+05 3.09014e+04 -9.25553e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 -1.02374e+02 1.95742e-04 DD step 114279999 load imb.: force 24.1% Step Time Lambda 114280000 2285600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92168e+03 1.19269e+04 1.47760e+01 6.84951e+01 -8.92081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42221e+04 -1.49499e+04 -1.23448e+05 3.05929e+04 -9.28552e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 -7.96432e+01 1.83672e-04 DD step 114284999 load imb.: force 22.6% Step Time Lambda 114285000 2285700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16616e+03 1.20426e+04 1.10613e+01 6.20281e+01 -8.91216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.50413e+04 -1.23639e+05 3.08357e+04 -9.28029e+04 Temperature Pressure (bar) Constr. rmsd 3.02009e+02 1.62702e+02 2.05333e-04 DD step 114289999 load imb.: force 23.1% Step Time Lambda 114290000 2285800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97194e+03 1.20160e+04 2.05311e+01 3.92398e+01 -8.92586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36325e+04 -1.50556e+04 -1.22899e+05 3.09735e+04 -9.19256e+04 Temperature Pressure (bar) Constr. rmsd 3.03358e+02 5.23137e+01 1.98318e-04 DD step 114294999 load imb.: force 27.5% Step Time Lambda 114295000 2285900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05872e+03 1.22210e+04 1.61674e+01 4.33260e+01 -8.90054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47802e+04 -1.51568e+04 -1.23603e+05 3.03073e+04 -9.32959e+04 Temperature Pressure (bar) Constr. rmsd 2.96833e+02 6.69923e+01 1.94049e-04 DD step 114299999 load imb.: force 23.7% Step Time Lambda 114300000 2286000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96899e+03 1.20312e+04 1.74218e+01 8.57995e+01 -8.90580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37613e+04 -1.49911e+04 -1.22707e+05 3.04457e+04 -9.22612e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 -5.59163e+01 1.94220e-04 DD step 114304999 load imb.: force 20.5% Step Time Lambda 114305000 2286100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95163e+03 1.17702e+04 1.69571e+01 6.80738e+01 -8.97630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37710e+04 -1.49913e+04 -1.23718e+05 3.09325e+04 -9.27859e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 1.51422e+01 1.91943e-04 DD step 114309999 load imb.: force 21.0% Step Time Lambda 114310000 2286200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19984e+03 1.20225e+04 1.60981e+01 6.87160e+01 -8.96412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37488e+04 -1.52072e+04 -1.23290e+05 3.06954e+04 -9.25947e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 -6.20129e+01 1.98291e-04 DD step 114314999 load imb.: force 23.2% Step Time Lambda 114315000 2286300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98480e+03 1.20642e+04 1.79597e+01 5.05026e+01 -8.97322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36380e+04 -1.49282e+04 -1.23181e+05 3.10081e+04 -9.21728e+04 Temperature Pressure (bar) Constr. rmsd 3.03696e+02 1.49845e+01 2.02157e-04 DD step 114319999 load imb.: force 23.8% Step Time Lambda 114320000 2286400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21699e+03 1.19519e+04 1.96842e+01 8.08397e+01 -8.97630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39403e+04 -1.50441e+04 -1.23478e+05 3.12519e+04 -9.22261e+04 Temperature Pressure (bar) Constr. rmsd 3.06085e+02 6.33078e+00 2.12994e-04 DD step 114324999 load imb.: force 21.8% Step Time Lambda 114325000 2286500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94091e+03 1.20406e+04 2.24903e+01 7.13676e+01 -8.89395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45890e+04 -1.50060e+04 -1.23459e+05 3.07196e+04 -9.27395e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 8.59875e+01 1.97173e-04 DD step 114329999 load imb.: force 20.4% Step Time Lambda 114330000 2286600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99644e+03 1.18919e+04 1.22392e+01 6.34736e+01 -8.89531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43221e+04 -1.50483e+04 -1.23360e+05 3.04127e+04 -9.29469e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 -3.29526e+01 1.92264e-04 DD step 114334999 load imb.: force 23.6% Step Time Lambda 114335000 2286700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94015e+03 1.19555e+04 1.45188e+01 7.40878e+01 -8.94228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39361e+04 -1.50067e+04 -1.23381e+05 3.06681e+04 -9.27133e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -7.60197e+01 1.93912e-04 DD step 114339999 load imb.: force 26.0% Step Time Lambda 114340000 2286800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05008e+03 1.20777e+04 5.04934e+00 6.35448e+01 -8.96016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38336e+04 -1.49753e+04 -1.23214e+05 3.06537e+04 -9.25605e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -2.27145e+01 2.01565e-04 Writing checkpoint, step 114342335 at Sat Apr 4 15:54:02 2015 DD step 114344999 load imb.: force 25.8% Step Time Lambda 114345000 2286900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32131e+03 1.19306e+04 2.40269e+01 8.07531e+01 -8.95534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40807e+04 -1.51709e+04 -1.23448e+05 3.02909e+04 -9.31573e+04 Temperature Pressure (bar) Constr. rmsd 2.96673e+02 -4.63904e+01 1.97716e-04 DD step 114349999 load imb.: force 27.9% Step Time Lambda 114350000 2287000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29154e+03 1.18031e+04 9.13974e+00 3.31450e+01 -8.97728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40675e+04 -1.50073e+04 -1.23711e+05 3.08151e+04 -9.28955e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 -6.59875e+01 2.02244e-04 DD step 114354999 load imb.: force 23.2% Step Time Lambda 114355000 2287100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11223e+03 1.18652e+04 2.93119e+01 6.80529e+01 -8.92764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43106e+04 -1.50749e+04 -1.23587e+05 3.02203e+04 -9.33668e+04 Temperature Pressure (bar) Constr. rmsd 2.95981e+02 1.11303e+02 1.96453e-04 DD step 114359999 load imb.: force 25.2% Step Time Lambda 114360000 2287200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83831e+03 1.15890e+04 1.09662e+01 7.42634e+01 -8.94556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34339e+04 -1.48872e+04 -1.23264e+05 3.08736e+04 -9.23905e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 -8.44320e+01 2.00746e-04 DD step 114364999 load imb.: force 24.3% Step Time Lambda 114365000 2287300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10365e+03 1.18848e+04 1.21839e+01 7.22524e+01 -8.91110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45175e+04 -1.51696e+04 -1.23725e+05 3.07036e+04 -9.30216e+04 Temperature Pressure (bar) Constr. rmsd 3.00714e+02 6.62509e+01 1.88912e-04 DD step 114369999 load imb.: force 26.4% Step Time Lambda 114370000 2287400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98877e+03 1.20605e+04 1.31493e+01 5.17124e+01 -8.94869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39726e+04 -1.51515e+04 -1.23497e+05 3.05407e+04 -9.29560e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 -1.89607e+01 1.98308e-04 DD step 114374999 load imb.: force 20.0% Step Time Lambda 114375000 2287500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12373e+03 1.17942e+04 6.42758e+00 5.43021e+01 -8.94037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34131e+04 -1.50068e+04 -1.22845e+05 3.08337e+04 -9.20113e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 -3.63764e+01 2.06811e-04 DD step 114379999 load imb.: force 21.3% Step Time Lambda 114380000 2287600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07192e+03 1.18190e+04 1.90581e+01 6.10596e+01 -8.97162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34083e+04 -1.48894e+04 -1.23043e+05 3.05093e+04 -9.25336e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 1.01219e+02 2.03174e-04 DD step 114384999 load imb.: force 23.0% Step Time Lambda 114385000 2287700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03778e+03 1.19089e+04 6.70971e+00 6.60566e+01 -8.89636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40994e+04 -1.49539e+04 -1.22998e+05 3.07890e+04 -9.22086e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 3.79241e+01 1.92451e-04 DD step 114389999 load imb.: force 21.4% Step Time Lambda 114390000 2287800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93014e+03 1.17903e+04 1.08153e+01 4.11391e+01 -8.89594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36323e+04 -1.49572e+04 -1.22777e+05 3.06429e+04 -9.21336e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 -6.05041e+00 2.01692e-04 DD step 114394999 load imb.: force 23.0% Step Time Lambda 114395000 2287900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98254e+03 1.17998e+04 2.21217e+01 7.18985e+01 -9.01692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34132e+04 -1.48958e+04 -1.23602e+05 3.04762e+04 -9.31256e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 -3.27200e+01 1.93397e-04 DD step 114399999 load imb.: force 21.9% Step Time Lambda 114400000 2288000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90203e+03 1.19261e+04 1.11226e+01 7.14743e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37839e+04 -1.50570e+04 -1.23419e+05 3.03524e+04 -9.30666e+04 Temperature Pressure (bar) Constr. rmsd 2.97274e+02 -4.31930e+01 1.85513e-04 DD step 114404999 load imb.: force 22.2% Step Time Lambda 114405000 2288100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12816e+03 1.20187e+04 1.89534e+01 5.49849e+01 -8.95056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35502e+04 -1.49911e+04 -1.22826e+05 3.03737e+04 -9.24524e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 -3.09485e+01 1.94440e-04 DD step 114409999 load imb.: force 23.7% Step Time Lambda 114410000 2288200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04780e+03 1.18600e+04 1.27281e+01 5.86136e+01 -8.92214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31417e+04 -1.50038e+04 -1.22388e+05 3.07912e+04 -9.15965e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 -3.31093e+01 1.92675e-04 DD step 114414999 load imb.: force 27.2% Step Time Lambda 114415000 2288300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00522e+03 1.17110e+04 1.56012e+01 4.75466e+01 -8.93212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35151e+04 -1.48961e+04 -1.22953e+05 3.06997e+04 -9.22534e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 -8.97067e+01 1.94404e-04 DD step 114419999 load imb.: force 22.2% Step Time Lambda 114420000 2288400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92284e+03 1.19342e+04 1.95597e+01 4.21720e+01 -8.97187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37206e+04 -1.49716e+04 -1.23492e+05 3.05999e+04 -9.28923e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -1.14152e+02 1.88404e-04 DD step 114424999 load imb.: force 22.6% Step Time Lambda 114425000 2288500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99015e+03 1.17716e+04 1.66959e+01 5.64162e+01 -8.87715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40555e+04 -1.50359e+04 -1.23028e+05 3.06837e+04 -9.23444e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 -7.16379e+01 1.97818e-04 DD step 114429999 load imb.: force 24.8% Step Time Lambda 114430000 2288600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98073e+03 1.19519e+04 2.54568e+01 6.82298e+01 -8.90221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40624e+04 -1.51083e+04 -1.23166e+05 3.11667e+04 -9.19998e+04 Temperature Pressure (bar) Constr. rmsd 3.05250e+02 2.62922e+01 2.02526e-04 DD step 114434999 load imb.: force 27.5% Step Time Lambda 114435000 2288700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91313e+03 1.19123e+04 1.69100e+01 6.41653e+01 -8.84977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42625e+04 -1.50595e+04 -1.22913e+05 3.05435e+04 -9.23697e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 8.70706e+01 2.16230e-04 DD step 114439999 load imb.: force 24.5% Step Time Lambda 114440000 2288800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86692e+03 1.17779e+04 9.05046e+00 6.11749e+01 -8.96076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37002e+04 -1.48780e+04 -1.23471e+05 3.06234e+04 -9.28474e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 -9.85794e+00 1.84593e-04 DD step 114444999 load imb.: force 20.9% Step Time Lambda 114445000 2288900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02564e+03 1.19169e+04 1.90777e+01 6.31010e+01 -8.92373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40164e+04 -1.51102e+04 -1.23339e+05 3.04871e+04 -9.28521e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 -3.93102e+01 1.86729e-04 DD step 114449999 load imb.: force 24.9% Step Time Lambda 114450000 2289000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98131e+03 1.18007e+04 8.43682e+00 6.92002e+01 -8.95461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39241e+04 -1.49603e+04 -1.23571e+05 2.99866e+04 -9.35842e+04 Temperature Pressure (bar) Constr. rmsd 2.93692e+02 1.23882e+01 1.87867e-04 DD step 114454999 load imb.: force 20.0% Step Time Lambda 114455000 2289100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04907e+03 1.19523e+04 2.36057e+01 4.83319e+01 -8.86636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41462e+04 -1.51088e+04 -1.22845e+05 3.04644e+04 -9.23809e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 2.76440e+01 2.00108e-04 DD step 114459999 load imb.: force 21.8% Step Time Lambda 114460000 2289200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17521e+03 1.17480e+04 1.49355e+01 5.37329e+01 -8.92446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35960e+04 -1.50037e+04 -1.22852e+05 3.10733e+04 -9.17792e+04 Temperature Pressure (bar) Constr. rmsd 3.04335e+02 -7.63342e+01 2.05890e-04 DD step 114464999 load imb.: force 25.4% Step Time Lambda 114465000 2289300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11811e+03 1.19306e+04 1.46167e+01 5.42165e+01 -8.93033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40786e+04 -1.51148e+04 -1.23379e+05 3.06553e+04 -9.27239e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 5.87047e+01 1.88547e-04 DD step 114469999 load imb.: force 27.2% Step Time Lambda 114470000 2289400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99580e+03 1.19075e+04 1.91417e+01 4.69768e+01 -8.91475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39737e+04 -1.49540e+04 -1.23106e+05 3.05657e+04 -9.25400e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 1.03222e+01 2.06146e-04 DD step 114474999 load imb.: force 22.6% Step Time Lambda 114475000 2289500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04646e+03 1.20220e+04 3.46995e+01 5.78712e+01 -8.92442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39197e+04 -1.51103e+04 -1.23113e+05 3.14880e+04 -9.16252e+04 Temperature Pressure (bar) Constr. rmsd 3.08397e+02 -7.08851e+00 1.94953e-04 DD step 114479999 load imb.: force 20.1% Step Time Lambda 114480000 2289600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93768e+03 1.16936e+04 2.59454e+01 6.25397e+01 -8.84030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40935e+04 -1.50173e+04 -1.22794e+05 3.07714e+04 -9.20225e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 4.00569e+01 2.10456e-04 DD step 114484999 load imb.: force 22.7% Step Time Lambda 114485000 2289700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10575e+03 1.19736e+04 1.19479e+01 7.16010e+01 -8.92091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36326e+04 -1.50866e+04 -1.22765e+05 3.07797e+04 -9.19857e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 -8.86989e+01 1.84911e-04 DD step 114489999 load imb.: force 25.1% Step Time Lambda 114490000 2289800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07345e+03 1.17467e+04 7.93920e+00 6.22674e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39312e+04 -1.50000e+04 -1.23129e+05 3.03674e+04 -9.27614e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 -2.76018e+00 1.96296e-04 DD step 114494999 load imb.: force 25.5% Step Time Lambda 114495000 2289900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93487e+03 1.18123e+04 3.19193e+01 5.58609e+01 -8.97224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42653e+04 -1.51230e+04 -1.24276e+05 3.03209e+04 -9.39549e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 1.28115e+01 1.92002e-04 DD step 114499999 load imb.: force 23.6% Step Time Lambda 114500000 2290000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06497e+03 1.18011e+04 1.16389e+01 9.03499e+01 -8.98020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37501e+04 -1.48276e+04 -1.23412e+05 3.06442e+04 -9.27674e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 1.31853e+02 1.92418e-04 DD step 114504999 load imb.: force 23.8% Step Time Lambda 114505000 2290100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86267e+03 1.18500e+04 1.17945e+01 6.08803e+01 -8.94681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39864e+04 -1.49258e+04 -1.23595e+05 3.05825e+04 -9.30124e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 2.78109e+01 1.86711e-04 DD step 114509999 load imb.: force 23.8% Step Time Lambda 114510000 2290200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11816e+03 1.18714e+04 1.12258e+01 4.53399e+01 -8.92364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43899e+04 -1.51314e+04 -1.23712e+05 3.09298e+04 -9.27818e+04 Temperature Pressure (bar) Constr. rmsd 3.02930e+02 4.38244e+01 2.12455e-04 DD step 114514999 load imb.: force 27.4% Step Time Lambda 114515000 2290300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00057e+03 1.19603e+04 7.79888e+00 6.78522e+01 -8.88731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.51690e+04 -1.23288e+05 3.03502e+04 -9.29381e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 8.78518e+01 2.01459e-04 DD step 114519999 load imb.: force 22.2% Step Time Lambda 114520000 2290400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16757e+03 1.19782e+04 1.53748e+01 3.60588e+01 -8.91121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45855e+04 -1.50115e+04 -1.23512e+05 3.04847e+04 -9.30273e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 -3.32224e+01 1.91067e-04 DD step 114524999 load imb.: force 19.3% Step Time Lambda 114525000 2290500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06980e+03 1.20404e+04 1.67037e+01 5.79829e+01 -8.87687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50177e+04 -1.51602e+04 -1.23762e+05 3.04748e+04 -9.32870e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -9.58456e+01 1.86775e-04 DD step 114529999 load imb.: force 23.5% Step Time Lambda 114530000 2290600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11464e+03 1.19131e+04 2.07202e+01 7.49469e+01 -8.96410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38385e+04 -1.49791e+04 -1.23335e+05 3.08898e+04 -9.24454e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 8.79827e+01 1.93934e-04 DD step 114534999 load imb.: force 21.5% Step Time Lambda 114535000 2290700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91497e+03 1.17026e+04 2.05154e+01 4.24849e+01 -8.93373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39783e+04 -1.49522e+04 -1.23587e+05 3.09018e+04 -9.26853e+04 Temperature Pressure (bar) Constr. rmsd 3.02656e+02 1.24732e+02 1.98885e-04 DD step 114539999 load imb.: force 21.2% Step Time Lambda 114540000 2290800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12447e+03 1.20553e+04 3.76227e+01 7.49145e+01 -8.98274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38232e+04 -1.49883e+04 -1.23347e+05 3.01199e+04 -9.32266e+04 Temperature Pressure (bar) Constr. rmsd 2.94997e+02 -9.27508e+01 1.89615e-04 DD step 114544999 load imb.: force 22.8% Step Time Lambda 114545000 2290900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97836e+03 1.18769e+04 1.66259e+01 6.04313e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41442e+04 -1.49588e+04 -1.23587e+05 3.07139e+04 -9.28732e+04 Temperature Pressure (bar) Constr. rmsd 3.00815e+02 -1.55309e+01 1.94586e-04 DD step 114549999 load imb.: force 21.5% Step Time Lambda 114550000 2291000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18741e+03 1.16225e+04 2.21305e+01 6.13820e+01 -8.92451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33798e+04 -1.49603e+04 -1.22692e+05 3.00531e+04 -9.26387e+04 Temperature Pressure (bar) Constr. rmsd 2.94344e+02 1.00036e+02 2.02328e-04 DD step 114554999 load imb.: force 21.0% Step Time Lambda 114555000 2291100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19454e+03 1.18316e+04 8.94749e+00 7.19755e+01 -8.94209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40303e+04 -1.50319e+04 -1.23376e+05 3.01479e+04 -9.32280e+04 Temperature Pressure (bar) Constr. rmsd 2.95271e+02 7.41503e+01 1.95771e-04 DD step 114559999 load imb.: force 23.1% Step Time Lambda 114560000 2291200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94065e+03 1.18956e+04 2.00079e+01 8.83831e+01 -8.93080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38414e+04 -1.49215e+04 -1.23126e+05 3.05824e+04 -9.25439e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 5.69645e+00 1.98188e-04 DD step 114564999 load imb.: force 22.2% Step Time Lambda 114565000 2291300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04212e+03 1.21365e+04 2.24297e+01 5.29400e+01 -8.91225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39397e+04 -1.50405e+04 -1.22849e+05 3.04005e+04 -9.24482e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 -6.21400e+01 1.96263e-04 DD step 114569999 load imb.: force 24.0% Step Time Lambda 114570000 2291400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09172e+03 1.18911e+04 2.66517e+01 7.22372e+01 -8.91000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41723e+04 -1.51218e+04 -1.23312e+05 3.08306e+04 -9.24818e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 -4.98702e+01 1.98478e-04 DD step 114574999 load imb.: force 23.9% Step Time Lambda 114575000 2291500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11466e+03 1.18414e+04 1.70869e+01 5.16256e+01 -8.91166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44521e+04 -1.50056e+04 -1.23550e+05 3.03645e+04 -9.31851e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 -5.91924e+01 1.95068e-04 DD step 114579999 load imb.: force 22.7% Step Time Lambda 114580000 2291600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91721e+03 1.18038e+04 1.82274e+01 6.11960e+01 -8.91657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43259e+04 -1.49554e+04 -1.23647e+05 3.06456e+04 -9.30010e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 -5.10598e+01 2.09346e-04 DD step 114584999 load imb.: force 24.4% Step Time Lambda 114585000 2291700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12735e+03 1.17380e+04 2.17655e+01 6.69838e+01 -8.94284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37309e+04 -1.50033e+04 -1.23208e+05 3.03958e+04 -9.28127e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 -2.45308e+01 2.01130e-04 DD step 114589999 load imb.: force 25.5% Step Time Lambda 114590000 2291800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11462e+03 1.19853e+04 2.26358e+01 6.95878e+01 -8.90452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39204e+04 -1.50187e+04 -1.22792e+05 3.02008e+04 -9.25913e+04 Temperature Pressure (bar) Constr. rmsd 2.95790e+02 2.53092e+01 1.86855e-04 DD step 114594999 load imb.: force 24.4% Step Time Lambda 114595000 2291900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04469e+03 1.19977e+04 1.83333e+01 5.50296e+01 -8.92980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33660e+04 -1.49903e+04 -1.22538e+05 3.10620e+04 -9.14765e+04 Temperature Pressure (bar) Constr. rmsd 3.04224e+02 1.29816e+01 2.08639e-04 DD step 114599999 load imb.: force 21.3% Step Time Lambda 114600000 2292000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11071e+03 1.18467e+04 1.11866e+01 4.46505e+01 -8.88981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38498e+04 -1.49413e+04 -1.22676e+05 3.04134e+04 -9.22626e+04 Temperature Pressure (bar) Constr. rmsd 2.97872e+02 7.25494e+01 2.01681e-04 DD step 114604999 load imb.: force 25.8% Step Time Lambda 114605000 2292100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95004e+03 1.17321e+04 1.13678e+01 4.89570e+01 -8.92578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32557e+04 -1.48603e+04 -1.22631e+05 3.10057e+04 -9.16256e+04 Temperature Pressure (bar) Constr. rmsd 3.03673e+02 -3.61019e+01 2.00668e-04 DD step 114609999 load imb.: force 24.2% Step Time Lambda 114610000 2292200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98475e+03 1.19896e+04 2.44865e+01 5.40689e+01 -8.94056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36949e+04 -1.48897e+04 -1.22937e+05 3.08311e+04 -9.21061e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 -1.36406e+02 2.00602e-04 DD step 114614999 load imb.: force 23.2% Step Time Lambda 114615000 2292300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75913e+03 1.17772e+04 1.36789e+01 7.44660e+01 -8.85492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30082e+04 -1.47939e+04 -1.21727e+05 3.01591e+04 -9.15678e+04 Temperature Pressure (bar) Constr. rmsd 2.95382e+02 1.89311e+01 2.00457e-04 DD step 114619999 load imb.: force 22.3% Step Time Lambda 114620000 2292400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26164e+03 1.17157e+04 1.24334e+01 5.39019e+01 -8.96897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32445e+04 -1.50111e+04 -1.22902e+05 3.00091e+04 -9.28926e+04 Temperature Pressure (bar) Constr. rmsd 2.93913e+02 -5.56625e+01 1.81190e-04 DD step 114624999 load imb.: force 23.3% Step Time Lambda 114625000 2292500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00494e+03 1.17846e+04 1.39390e+01 4.74697e+01 -8.92085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35361e+04 -1.49740e+04 -1.22868e+05 3.05775e+04 -9.22903e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 8.09993e+01 2.06744e-04 DD step 114629999 load imb.: force 25.6% Step Time Lambda 114630000 2292600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98282e+03 1.20826e+04 1.35277e+01 7.34635e+01 -8.94026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.50607e+04 -1.23435e+05 3.05804e+04 -9.28545e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 -9.73778e+01 1.93474e-04 DD step 114634999 load imb.: force 21.9% Step Time Lambda 114635000 2292700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90166e+03 1.19217e+04 1.15006e+01 6.27496e+01 -8.97105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37904e+04 -1.49405e+04 -1.23544e+05 3.06282e+04 -9.29156e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 2.38916e+01 1.96705e-04 DD step 114639999 load imb.: force 23.0% Step Time Lambda 114640000 2292800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82540e+03 1.18816e+04 1.66297e+01 4.88727e+01 -8.89211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35837e+04 -1.48858e+04 -1.22618e+05 3.05914e+04 -9.20265e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 7.93352e+01 2.00986e-04 DD step 114644999 load imb.: force 20.7% Step Time Lambda 114645000 2292900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08333e+03 1.19277e+04 2.50101e+01 4.50861e+01 -8.89633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43469e+04 -1.49074e+04 -1.23136e+05 3.03756e+04 -9.27609e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 -3.61772e+00 1.84669e-04 DD step 114649999 load imb.: force 24.1% Step Time Lambda 114650000 2293000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96243e+03 1.20212e+04 2.32875e+01 5.35475e+01 -8.90639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45949e+04 -1.50054e+04 -1.23604e+05 3.04968e+04 -9.31069e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 8.05295e+01 1.91422e-04 DD step 114654999 load imb.: force 22.9% Step Time Lambda 114655000 2293100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00747e+03 1.18754e+04 1.53645e+01 5.43955e+01 -8.95517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39845e+04 -1.51034e+04 -1.23687e+05 3.06086e+04 -9.30783e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 8.82280e+01 1.87440e-04 DD step 114659999 load imb.: force 24.1% Step Time Lambda 114660000 2293200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05238e+03 1.17251e+04 1.50765e+01 5.25644e+01 -8.93865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37001e+04 -1.49175e+04 -1.23159e+05 3.06276e+04 -9.25313e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 -3.23252e+01 1.98588e-04 DD step 114664999 load imb.: force 28.0% Step Time Lambda 114665000 2293300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92637e+03 1.18450e+04 2.13366e+01 4.85198e+01 -8.90765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40773e+04 -1.49982e+04 -1.23311e+05 3.10617e+04 -9.22491e+04 Temperature Pressure (bar) Constr. rmsd 3.04222e+02 -1.49470e+01 1.98179e-04 DD step 114669999 load imb.: force 25.0% Step Time Lambda 114670000 2293400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05851e+03 1.20540e+04 3.86137e+01 4.88316e+01 -8.96015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44374e+04 -1.50446e+04 -1.23884e+05 3.04320e+04 -9.34515e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 1.46151e+02 1.97313e-04 DD step 114674999 load imb.: force 24.2% Step Time Lambda 114675000 2293500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00007e+03 1.19677e+04 2.61788e+01 3.72959e+01 -8.94250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42689e+04 -1.51802e+04 -1.23843e+05 3.03497e+04 -9.34931e+04 Temperature Pressure (bar) Constr. rmsd 2.97248e+02 -4.18077e+01 1.98527e-04 DD step 114679999 load imb.: force 22.0% Step Time Lambda 114680000 2293600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10857e+03 1.19934e+04 1.86698e+01 7.59791e+01 -8.91045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43781e+04 -1.52407e+04 -1.23527e+05 3.04795e+04 -9.30472e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 8.18863e+01 1.85822e-04 DD step 114684999 load imb.: force 22.3% Step Time Lambda 114685000 2293700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97509e+03 1.16528e+04 1.49864e+01 5.07688e+01 -8.93718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35740e+04 -1.49734e+04 -1.23226e+05 3.06942e+04 -9.25314e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 -3.29294e+00 1.93682e-04 DD step 114689999 load imb.: force 22.8% Step Time Lambda 114690000 2293800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23396e+03 1.19248e+04 2.53182e+01 4.68488e+01 -8.95903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33168e+04 -1.49781e+04 -1.22654e+05 3.09155e+04 -9.17387e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 -5.07331e+01 2.00494e-04 DD step 114694999 load imb.: force 22.8% Step Time Lambda 114695000 2293900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79683e+03 1.17200e+04 2.02451e+01 5.14194e+01 -8.89202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38534e+04 -1.48657e+04 -1.23051e+05 3.03218e+04 -9.27291e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 -1.50328e+01 1.90816e-04 DD step 114699999 load imb.: force 24.3% Step Time Lambda 114700000 2294000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05385e+03 1.21050e+04 1.13515e+01 6.05940e+01 -8.90021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43496e+04 -1.51533e+04 -1.23274e+05 3.06889e+04 -9.25854e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -1.25796e+02 1.84157e-04 DD step 114704999 load imb.: force 21.0% Step Time Lambda 114705000 2294100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04920e+03 1.20459e+04 1.77161e+01 4.22795e+01 -8.87427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42638e+04 -1.51398e+04 -1.22991e+05 3.07753e+04 -9.22159e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 9.74918e+01 1.98279e-04 DD step 114709999 load imb.: force 21.3% Step Time Lambda 114710000 2294200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08841e+03 1.21046e+04 1.74559e+01 6.63921e+01 -8.93962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37107e+04 -1.51341e+04 -1.22964e+05 3.03145e+04 -9.26497e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 -6.69450e+01 1.93936e-04 DD step 114714999 load imb.: force 20.4% Step Time Lambda 114715000 2294300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90059e+03 1.17622e+04 3.17615e+01 4.36175e+01 -8.90711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36047e+04 -1.49931e+04 -1.22931e+05 3.04525e+04 -9.24782e+04 Temperature Pressure (bar) Constr. rmsd 2.98256e+02 -4.60387e+01 1.95854e-04 DD step 114719999 load imb.: force 28.0% Step Time Lambda 114720000 2294400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12882e+03 1.21230e+04 1.72796e+01 5.76393e+01 -8.90525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43144e+04 -1.51690e+04 -1.23209e+05 3.07937e+04 -9.24155e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 -5.07978e+01 1.89371e-04 DD step 114724999 load imb.: force 24.9% Step Time Lambda 114725000 2294500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16733e+03 1.19473e+04 9.37229e+00 6.64853e+01 -8.90911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45063e+04 -1.50514e+04 -1.23458e+05 3.05328e+04 -9.29254e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 1.14707e+01 1.92192e-04 DD step 114729999 load imb.: force 22.7% Step Time Lambda 114730000 2294600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00898e+03 1.20292e+04 1.78680e+01 4.88020e+01 -8.90549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37636e+04 -1.50256e+04 -1.22739e+05 3.09690e+04 -9.17703e+04 Temperature Pressure (bar) Constr. rmsd 3.03314e+02 3.30774e-01 1.98337e-04 DD step 114734999 load imb.: force 23.7% Step Time Lambda 114735000 2294700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84436e+03 1.18632e+04 1.51402e+01 7.52503e+01 -8.96377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29900e+04 -1.48587e+04 -1.22688e+05 3.01206e+04 -9.25678e+04 Temperature Pressure (bar) Constr. rmsd 2.95004e+02 -5.51324e+01 1.87439e-04 DD step 114739999 load imb.: force 22.3% Step Time Lambda 114740000 2294800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00179e+03 1.20174e+04 1.91033e+01 6.85531e+01 -8.90788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41704e+04 -1.49768e+04 -1.23119e+05 3.09079e+04 -9.22113e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 1.28712e+01 1.89377e-04 DD step 114744999 load imb.: force 23.8% Step Time Lambda 114745000 2294900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84750e+03 1.18659e+04 2.52011e+01 4.58511e+01 -8.94356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37612e+04 -1.50448e+04 -1.23457e+05 3.05059e+04 -9.29512e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 -2.94238e+01 1.87072e-04 DD step 114749999 load imb.: force 24.1% Step Time Lambda 114750000 2295000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07452e+03 1.19991e+04 2.33299e+01 3.46351e+01 -8.91403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38805e+04 -1.51109e+04 -1.23000e+05 3.01642e+04 -9.28359e+04 Temperature Pressure (bar) Constr. rmsd 2.95431e+02 -9.75836e+01 1.96495e-04 DD step 114754999 load imb.: force 20.7% Step Time Lambda 114755000 2295100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17345e+03 1.19764e+04 2.03113e+01 7.73142e+01 -8.91904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43637e+04 -1.51810e+04 -1.23488e+05 3.06097e+04 -9.28779e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 4.64550e+01 1.92658e-04 DD step 114759999 load imb.: force 20.1% Step Time Lambda 114760000 2295200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95984e+03 1.19702e+04 1.87940e+01 5.86077e+01 -8.85771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42628e+04 -1.49657e+04 -1.22798e+05 3.11249e+04 -9.16732e+04 Temperature Pressure (bar) Constr. rmsd 3.04841e+02 -1.19871e+02 2.09534e-04 DD step 114764999 load imb.: force 25.2% Step Time Lambda 114765000 2295300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87595e+03 1.19922e+04 2.24448e+01 6.01410e+01 -8.92968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40443e+04 -1.50637e+04 -1.23454e+05 3.08047e+04 -9.26493e+04 Temperature Pressure (bar) Constr. rmsd 3.01705e+02 -6.99575e+01 2.11265e-04 DD step 114769999 load imb.: force 22.3% Step Time Lambda 114770000 2295400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03687e+03 1.17790e+04 1.88115e+01 6.49441e+01 -8.95348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39956e+04 -1.50691e+04 -1.23700e+05 3.02444e+04 -9.34556e+04 Temperature Pressure (bar) Constr. rmsd 2.96217e+02 -1.62912e+00 2.00025e-04 DD step 114774999 load imb.: force 22.6% Step Time Lambda 114775000 2295500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11650e+03 1.18994e+04 1.67716e+01 7.52319e+01 -8.96942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41814e+04 -1.50897e+04 -1.23857e+05 3.05646e+04 -9.32928e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -3.15454e+01 1.95222e-04 DD step 114779999 load imb.: force 23.0% Step Time Lambda 114780000 2295600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14540e+03 1.17731e+04 1.90893e+01 5.27952e+01 -8.90525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39163e+04 -1.50284e+04 -1.23007e+05 3.07166e+04 -9.22902e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 3.28382e+01 1.98726e-04 DD step 114784999 load imb.: force 19.8% Step Time Lambda 114785000 2295700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16965e+03 1.18146e+04 1.92319e+01 6.44801e+01 -8.93563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36693e+04 -1.49567e+04 -1.22914e+05 3.04262e+04 -9.24881e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 -3.31997e+01 1.89176e-04 DD step 114789999 load imb.: force 22.3% Step Time Lambda 114790000 2295800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98397e+03 1.18513e+04 2.28858e+01 4.98399e+01 -8.92839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39954e+04 -1.50301e+04 -1.23401e+05 3.08013e+04 -9.26001e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -8.26320e+00 1.99284e-04 DD step 114794999 load imb.: force 23.7% Step Time Lambda 114795000 2295900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97216e+03 1.17241e+04 2.36705e+01 5.72079e+01 -8.96594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32421e+04 -1.49509e+04 -1.23075e+05 3.09280e+04 -9.21472e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 -9.63943e+01 1.96676e-04 DD step 114799999 load imb.: force 19.7% Step Time Lambda 114800000 2296000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96965e+03 1.18984e+04 1.24590e+01 5.74859e+01 -8.88980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37259e+04 -1.50044e+04 -1.22690e+05 3.09919e+04 -9.16983e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 2.26710e+00 2.02381e-04 DD step 114804999 load imb.: force 25.2% Step Time Lambda 114805000 2296100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18858e+03 1.18529e+04 1.23679e+01 7.59612e+01 -8.92132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37645e+04 -1.50307e+04 -1.22879e+05 3.07007e+04 -9.21779e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 -7.69897e+01 1.95503e-04 Writing checkpoint, step 114806620 at Sat Apr 4 16:09:02 2015 DD step 114809999 load imb.: force 23.3% Step Time Lambda 114810000 2296200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01885e+03 1.18286e+04 2.94352e+01 4.60404e+01 -8.94322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35330e+04 -1.49892e+04 -1.23031e+05 3.07602e+04 -9.22712e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 8.35095e+00 2.01680e-04 DD step 114814999 load imb.: force 21.5% Step Time Lambda 114815000 2296300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13415e+03 1.17977e+04 2.76890e+01 4.83433e+01 -8.86257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37523e+04 -1.51033e+04 -1.22473e+05 3.01773e+04 -9.22961e+04 Temperature Pressure (bar) Constr. rmsd 2.95560e+02 1.31303e+01 2.00303e-04 DD step 114819999 load imb.: force 22.1% Step Time Lambda 114820000 2296400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08738e+03 1.18696e+04 1.75182e+01 6.90817e+01 -8.94416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42235e+04 -1.50071e+04 -1.23629e+05 3.00983e+04 -9.35304e+04 Temperature Pressure (bar) Constr. rmsd 2.94786e+02 3.79156e+01 1.97132e-04 DD step 114824999 load imb.: force 23.2% Step Time Lambda 114825000 2296500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99750e+03 1.20181e+04 2.94246e+01 5.22607e+01 -8.90313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37182e+04 -1.50303e+04 -1.22682e+05 3.06158e+04 -9.20666e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 -1.19307e+00 1.97306e-04 DD step 114829999 load imb.: force 23.3% Step Time Lambda 114830000 2296600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04039e+03 1.21186e+04 2.43196e+01 6.20097e+01 -8.92967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49585e+04 -1.50930e+04 -1.24103e+05 3.03225e+04 -9.37804e+04 Temperature Pressure (bar) Constr. rmsd 2.96982e+02 -2.11547e+01 1.99459e-04 DD step 114834999 load imb.: force 23.2% Step Time Lambda 114835000 2296700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27483e+03 1.18304e+04 2.83925e+01 9.04516e+01 -8.97212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36456e+04 -1.49376e+04 -1.23080e+05 3.10597e+04 -9.20207e+04 Temperature Pressure (bar) Constr. rmsd 3.04202e+02 7.93243e+01 1.98843e-04 DD step 114839999 load imb.: force 22.5% Step Time Lambda 114840000 2296800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11704e+03 1.16021e+04 2.41274e+01 5.48866e+01 -8.91419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40559e+04 -1.49690e+04 -1.23369e+05 3.07911e+04 -9.25776e+04 Temperature Pressure (bar) Constr. rmsd 3.01571e+02 -4.37605e+00 1.97231e-04 DD step 114844999 load imb.: force 23.3% Step Time Lambda 114845000 2296900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97709e+03 1.17510e+04 1.26620e+01 7.76424e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34117e+04 -1.48946e+04 -1.22634e+05 3.05428e+04 -9.20916e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 -3.43688e+01 1.99117e-04 DD step 114849999 load imb.: force 23.1% Step Time Lambda 114850000 2297000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95331e+03 1.20310e+04 1.16657e+01 6.24459e+01 -8.91731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40999e+04 -1.50511e+04 -1.23266e+05 3.05146e+04 -9.27510e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 -3.98774e+01 1.98516e-04 DD step 114854999 load imb.: force 23.2% Step Time Lambda 114855000 2297100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12553e+03 1.20021e+04 1.44239e+01 4.83773e+01 -8.95588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44104e+04 -1.51620e+04 -1.23941e+05 3.04579e+04 -9.34829e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 2.32584e+01 1.93853e-04 DD step 114859999 load imb.: force 24.4% Step Time Lambda 114860000 2297200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07789e+03 1.18228e+04 1.78120e+01 5.59952e+01 -8.95244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37899e+04 -1.51330e+04 -1.23473e+05 3.08893e+04 -9.25834e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 3.14413e+01 1.95515e-04 DD step 114864999 load imb.: force 21.6% Step Time Lambda 114865000 2297300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10295e+03 1.19357e+04 2.17904e+01 7.29566e+01 -8.90978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47530e+04 -1.51277e+04 -1.23845e+05 3.02018e+04 -9.36435e+04 Temperature Pressure (bar) Constr. rmsd 2.95800e+02 9.98310e+01 1.89810e-04 DD step 114869999 load imb.: force 23.0% Step Time Lambda 114870000 2297400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03860e+03 1.18229e+04 2.57866e+01 5.78564e+01 -8.90488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43696e+04 -1.49286e+04 -1.23402e+05 3.08327e+04 -9.25691e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 3.10400e+01 2.01155e-04 DD step 114874999 load imb.: force 21.2% Step Time Lambda 114875000 2297500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04423e+03 1.19735e+04 3.03817e+01 5.44445e+01 -8.92967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37156e+04 -1.49855e+04 -1.22895e+05 3.05051e+04 -9.23901e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 -2.34667e+01 1.88062e-04 DD step 114879999 load imb.: force 24.9% Step Time Lambda 114880000 2297600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05409e+03 1.19810e+04 2.41834e+01 7.39047e+01 -8.95664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36679e+04 -1.50009e+04 -1.23102e+05 3.05428e+04 -9.25592e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 2.54072e+00 2.09297e-04 DD step 114884999 load imb.: force 24.2% Step Time Lambda 114885000 2297700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96427e+03 1.18778e+04 3.00888e+01 6.69228e+01 -8.90527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42775e+04 -1.49908e+04 -1.23382e+05 3.07728e+04 -9.26091e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 -1.16270e+01 1.96624e-04 DD step 114889999 load imb.: force 24.2% Step Time Lambda 114890000 2297800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19393e+03 1.18876e+04 2.18137e+01 5.42056e+01 -8.95142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38579e+04 -1.49669e+04 -1.23181e+05 3.01859e+04 -9.29955e+04 Temperature Pressure (bar) Constr. rmsd 2.95644e+02 1.27184e+00 1.96124e-04 DD step 114894999 load imb.: force 22.2% Step Time Lambda 114895000 2297900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02368e+03 1.20875e+04 2.08594e+01 4.27254e+01 -8.91131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49122e+04 -1.52527e+04 -1.24103e+05 3.06923e+04 -9.34110e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 4.84852e+01 1.91947e-04 DD step 114899999 load imb.: force 22.8% Step Time Lambda 114900000 2298000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07765e+03 1.17163e+04 1.40304e+01 6.59929e+01 -8.97500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34169e+04 -1.49323e+04 -1.23225e+05 3.04365e+04 -9.27888e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 1.07174e+02 2.08553e-04 DD step 114904999 load imb.: force 21.1% Step Time Lambda 114905000 2298100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22398e+03 1.17795e+04 1.62529e+01 6.26579e+01 -8.91346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45974e+04 -1.51790e+04 -1.23829e+05 3.08104e+04 -9.30182e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 4.78031e+01 1.95306e-04 DD step 114909999 load imb.: force 25.6% Step Time Lambda 114910000 2298200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06627e+03 1.18439e+04 2.01327e+01 6.27436e+01 -8.90406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39398e+04 -1.50896e+04 -1.23077e+05 3.09482e+04 -9.21288e+04 Temperature Pressure (bar) Constr. rmsd 3.03110e+02 4.62121e+01 2.05080e-04 DD step 114914999 load imb.: force 21.3% Step Time Lambda 114915000 2298300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11042e+03 1.19466e+04 1.03332e+01 7.78843e+01 -8.88887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39620e+04 -1.51100e+04 -1.22815e+05 3.03376e+04 -9.24778e+04 Temperature Pressure (bar) Constr. rmsd 2.97130e+02 6.00517e+00 1.91002e-04 DD step 114919999 load imb.: force 20.2% Step Time Lambda 114920000 2298400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91643e+03 1.16693e+04 1.59680e+01 4.99946e+01 -8.90390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37426e+04 -1.49223e+04 -1.23052e+05 3.06931e+04 -9.23590e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -8.47320e+01 1.91799e-04 DD step 114924999 load imb.: force 22.8% Step Time Lambda 114925000 2298500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05205e+03 1.17196e+04 2.40893e+01 7.09422e+01 -8.94388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36784e+04 -1.48842e+04 -1.23135e+05 3.08056e+04 -9.23291e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 -1.57834e+00 2.14049e-04 DD step 114929999 load imb.: force 24.8% Step Time Lambda 114930000 2298600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16325e+03 1.19309e+04 1.44603e+01 5.80698e+01 -8.93006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38977e+04 -1.50455e+04 -1.23077e+05 3.03686e+04 -9.27085e+04 Temperature Pressure (bar) Constr. rmsd 2.97433e+02 9.49954e+01 2.00042e-04 DD step 114934999 load imb.: force 21.7% Step Time Lambda 114935000 2298700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19099e+03 1.18221e+04 1.80127e+01 5.56989e+01 -9.02018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32466e+04 -1.49141e+04 -1.23276e+05 3.08249e+04 -9.24509e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 -6.98296e+01 2.02956e-04 DD step 114939999 load imb.: force 21.2% Step Time Lambda 114940000 2298800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96932e+03 1.18764e+04 1.54657e+01 7.00098e+01 -8.94454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35390e+04 -1.49761e+04 -1.23029e+05 3.09591e+04 -9.20702e+04 Temperature Pressure (bar) Constr. rmsd 3.03217e+02 -2.53190e-01 1.85418e-04 DD step 114944999 load imb.: force 22.6% Step Time Lambda 114945000 2298900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00568e+03 1.17680e+04 1.60545e+01 6.38574e+01 -8.94063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33788e+04 -1.50336e+04 -1.22965e+05 3.01854e+04 -9.27796e+04 Temperature Pressure (bar) Constr. rmsd 2.95639e+02 -4.38105e+01 1.97652e-04 DD step 114949999 load imb.: force 23.2% Step Time Lambda 114950000 2299000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97648e+03 1.18712e+04 2.72584e+01 7.53017e+01 -8.93083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38852e+04 -1.50431e+04 -1.23286e+05 3.03081e+04 -9.29783e+04 Temperature Pressure (bar) Constr. rmsd 2.96840e+02 3.53128e+01 1.99818e-04 DD step 114954999 load imb.: force 20.4% Step Time Lambda 114955000 2299100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94242e+03 1.20399e+04 1.70598e+01 6.55531e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39482e+04 -1.50037e+04 -1.23172e+05 3.04681e+04 -9.27043e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 -8.81696e+01 2.08820e-04 DD step 114959999 load imb.: force 23.4% Step Time Lambda 114960000 2299200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89240e+03 1.18635e+04 1.82434e+01 3.93958e+01 -8.91845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41664e+04 -1.51042e+04 -1.23642e+05 3.05997e+04 -9.30419e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 -6.04308e+01 1.86998e-04 DD step 114964999 load imb.: force 23.0% Step Time Lambda 114965000 2299300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18216e+03 1.17315e+04 6.34858e+00 6.69831e+01 -8.94407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34180e+04 -1.49717e+04 -1.22843e+05 3.04731e+04 -9.23702e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 -5.33693e+01 1.98801e-04 DD step 114969999 load imb.: force 23.1% Step Time Lambda 114970000 2299400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03670e+03 1.18154e+04 2.18512e+01 5.63848e+01 -8.94161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38548e+04 -1.50593e+04 -1.23400e+05 3.05520e+04 -9.28479e+04 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 9.96488e+00 1.95139e-04 DD step 114974999 load imb.: force 25.3% Step Time Lambda 114975000 2299500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04212e+03 1.18633e+04 1.80457e+01 6.29373e+01 -8.98274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37199e+04 -1.50029e+04 -1.23564e+05 3.04835e+04 -9.30803e+04 Temperature Pressure (bar) Constr. rmsd 2.98559e+02 -8.34082e+01 1.93643e-04 DD step 114979999 load imb.: force 21.3% Step Time Lambda 114980000 2299600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07257e+03 1.17923e+04 1.37935e+01 7.44361e+01 -8.91871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38766e+04 -1.49298e+04 -1.23040e+05 3.05884e+04 -9.24520e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -2.49965e+01 1.93734e-04 DD step 114984999 load imb.: force 24.2% Step Time Lambda 114985000 2299700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27623e+03 1.16598e+04 1.64659e+01 6.81892e+01 -8.92806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44342e+04 -1.49907e+04 -1.23685e+05 3.08507e+04 -9.28341e+04 Temperature Pressure (bar) Constr. rmsd 3.02155e+02 -6.45378e+00 1.95807e-04 DD step 114989999 load imb.: force 23.1% Step Time Lambda 114990000 2299800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18882e+03 1.19573e+04 5.77487e+00 5.38700e+01 -8.92080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46577e+04 -1.51853e+04 -1.23845e+05 3.06575e+04 -9.31878e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 9.64875e+01 1.95123e-04 DD step 114994999 load imb.: force 22.5% Step Time Lambda 114995000 2299900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13621e+03 1.20561e+04 5.76072e+00 5.05848e+01 -8.92625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46289e+04 -1.50408e+04 -1.23684e+05 3.02646e+04 -9.34190e+04 Temperature Pressure (bar) Constr. rmsd 2.96414e+02 4.36004e+01 2.04636e-04 DD step 114999999 load imb.: force 26.2% Step Time Lambda 115000000 2300000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26607e+03 1.19299e+04 2.04486e+01 6.77144e+01 -8.95193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43328e+04 -1.50067e+04 -1.23575e+05 3.10157e+04 -9.25591e+04 Temperature Pressure (bar) Constr. rmsd 3.03771e+02 1.12152e+01 1.90452e-04 DD step 115004999 load imb.: force 21.2% Step Time Lambda 115005000 2300100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95785e+03 1.20061e+04 1.51594e+01 5.49885e+01 -8.94403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36551e+04 -1.50648e+04 -1.23126e+05 3.08408e+04 -9.22852e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 2.49940e+01 1.97111e-04 DD step 115009999 load imb.: force 27.1% Step Time Lambda 115010000 2300200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77542e+03 1.19522e+04 1.23132e+01 4.70211e+01 -8.87215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44618e+04 -1.47850e+04 -1.23181e+05 3.08353e+04 -9.23460e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 -4.77877e+01 2.07398e-04 DD step 115014999 load imb.: force 21.9% Step Time Lambda 115015000 2300300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03181e+03 1.20556e+04 2.31136e+01 5.82510e+01 -8.89305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39677e+04 -1.51976e+04 -1.22927e+05 3.03764e+04 -9.25507e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 -8.91061e+00 1.88466e-04 DD step 115019999 load imb.: force 22.7% Step Time Lambda 115020000 2300400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15065e+03 1.18857e+04 2.85231e+01 6.54793e+01 -8.91357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40562e+04 -1.51001e+04 -1.23162e+05 3.06260e+04 -9.25357e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 -3.36626e+01 1.95005e-04 DD step 115024999 load imb.: force 23.4% Step Time Lambda 115025000 2300500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19791e+03 1.17141e+04 1.51330e+01 4.09518e+01 -8.91371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38857e+04 -1.49538e+04 -1.23008e+05 3.13764e+04 -9.16321e+04 Temperature Pressure (bar) Constr. rmsd 3.07304e+02 5.11282e+01 1.94647e-04 DD step 115029999 load imb.: force 24.7% Step Time Lambda 115030000 2300600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00320e+03 1.17309e+04 1.10095e+01 5.74829e+01 -8.89208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42317e+04 -1.48860e+04 -1.23236e+05 3.07897e+04 -9.24461e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -7.09866e+00 2.10886e-04 DD step 115034999 load imb.: force 22.8% Step Time Lambda 115035000 2300700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95814e+03 1.19279e+04 1.00912e+01 6.89255e+01 -8.91120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36121e+04 -1.49023e+04 -1.22661e+05 3.02832e+04 -9.23782e+04 Temperature Pressure (bar) Constr. rmsd 2.96597e+02 -4.71054e+01 1.95856e-04 DD step 115039999 load imb.: force 23.4% Step Time Lambda 115040000 2300800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98948e+03 1.17812e+04 1.33100e+01 6.06989e+01 -8.88596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.49756e+04 -1.22957e+05 3.07029e+04 -9.22543e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 4.46152e+01 2.01813e-04 DD step 115044999 load imb.: force 25.3% Step Time Lambda 115045000 2300900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17450e+03 1.21693e+04 1.13069e+01 4.46204e+01 -8.93987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.51173e+04 -1.23500e+05 3.08583e+04 -9.26417e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 -2.83121e+01 1.94809e-04 DD step 115049999 load imb.: force 23.1% Step Time Lambda 115050000 2301000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87371e+03 1.19285e+04 1.35327e+01 6.49483e+01 -8.92702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42218e+04 -1.49844e+04 -1.23596e+05 3.08740e+04 -9.27216e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 8.25271e+01 1.93141e-04 DD step 115054999 load imb.: force 25.1% Step Time Lambda 115055000 2301100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11685e+03 1.19355e+04 1.61767e+01 7.41768e+01 -8.94641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39292e+04 -1.50286e+04 -1.23279e+05 3.04837e+04 -9.27955e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 -2.88796e+01 1.87508e-04 DD step 115059999 load imb.: force 24.6% Step Time Lambda 115060000 2301200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07686e+03 1.20232e+04 1.15936e+01 5.60630e+01 -8.93299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38685e+04 -1.50077e+04 -1.23038e+05 3.06818e+04 -9.23565e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 -3.42893e+01 1.89176e-04 DD step 115064999 load imb.: force 20.2% Step Time Lambda 115065000 2301300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03387e+03 1.18333e+04 1.26699e+01 6.11045e+01 -8.97362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39625e+04 -1.47321e+04 -1.23490e+05 3.05599e+04 -9.29300e+04 Temperature Pressure (bar) Constr. rmsd 2.99307e+02 7.69294e+01 1.91763e-04 DD step 115069999 load imb.: force 27.1% Step Time Lambda 115070000 2301400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23286e+03 1.20295e+04 1.30745e+01 6.74211e+01 -8.96505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46710e+04 -1.51995e+04 -1.24178e+05 3.08648e+04 -9.33134e+04 Temperature Pressure (bar) Constr. rmsd 3.02293e+02 5.24824e+01 2.05263e-04 DD step 115074999 load imb.: force 26.2% Step Time Lambda 115075000 2301500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09731e+03 1.18986e+04 2.62503e+01 4.08916e+01 -8.95128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42674e+04 -1.50232e+04 -1.23740e+05 3.05070e+04 -9.32333e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 -3.78300e+01 1.96580e-04 DD step 115079999 load imb.: force 21.2% Step Time Lambda 115080000 2301600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96003e+03 1.18387e+04 1.42443e+01 4.10288e+01 -8.97922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35704e+04 -1.50495e+04 -1.23558e+05 3.05200e+04 -9.30380e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 3.45421e+00 2.02265e-04 DD step 115084999 load imb.: force 21.6% Step Time Lambda 115085000 2301700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93562e+03 1.18400e+04 1.25031e+01 6.05719e+01 -8.92706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39694e+04 -1.49677e+04 -1.23359e+05 3.05238e+04 -9.28353e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 5.11359e+01 1.91421e-04 DD step 115089999 load imb.: force 24.5% Step Time Lambda 115090000 2301800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91326e+03 1.17898e+04 1.56293e+01 7.04261e+01 -8.94476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34477e+04 -1.48872e+04 -1.22993e+05 3.05687e+04 -9.24247e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -7.21521e+01 2.06539e-04 DD step 115094999 load imb.: force 25.0% Step Time Lambda 115095000 2301900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02440e+03 1.20367e+04 9.07401e+00 7.04294e+01 -8.93221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40376e+04 -1.50215e+04 -1.23241e+05 3.06874e+04 -9.25531e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 -3.70690e+01 1.86801e-04 DD step 115099999 load imb.: force 24.2% Step Time Lambda 115100000 2302000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19076e+03 1.19834e+04 1.34528e+01 5.62603e+01 -8.97901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34887e+04 -1.50665e+04 -1.23101e+05 3.02729e+04 -9.28285e+04 Temperature Pressure (bar) Constr. rmsd 2.96496e+02 -1.05422e+02 2.03909e-04 DD step 115104999 load imb.: force 22.6% Step Time Lambda 115105000 2302100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12751e+03 1.20586e+04 2.14427e+01 7.81154e+01 -8.94661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47159e+04 -1.51686e+04 -1.24065e+05 3.10328e+04 -9.30322e+04 Temperature Pressure (bar) Constr. rmsd 3.03938e+02 5.20705e+01 2.00465e-04 DD step 115109999 load imb.: force 24.6% Step Time Lambda 115110000 2302200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09452e+03 1.19062e+04 1.72218e+01 6.66545e+01 -8.91873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41694e+04 -1.50820e+04 -1.23354e+05 3.05605e+04 -9.27936e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 3.37536e+01 2.09041e-04 DD step 115114999 load imb.: force 22.7% Step Time Lambda 115115000 2302300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09347e+03 1.19324e+04 1.59219e+01 5.27797e+01 -8.88398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36963e+04 -1.49318e+04 -1.22373e+05 3.07796e+04 -9.15936e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 1.43813e+01 2.01547e-04 DD step 115119999 load imb.: force 24.2% Step Time Lambda 115120000 2302400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08038e+03 1.16387e+04 1.73552e+01 6.43283e+01 -8.93239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39268e+04 -1.49739e+04 -1.23424e+05 3.07524e+04 -9.26715e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 -2.90455e+01 2.01220e-04 DD step 115124999 load imb.: force 21.4% Step Time Lambda 115125000 2302500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01455e+03 1.20381e+04 1.67040e+01 5.29539e+01 -8.94694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45715e+04 -1.50711e+04 -1.23990e+05 3.11521e+04 -9.28375e+04 Temperature Pressure (bar) Constr. rmsd 3.05107e+02 1.91000e+01 1.96621e-04 DD step 115129999 load imb.: force 22.7% Step Time Lambda 115130000 2302600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00981e+03 1.20593e+04 1.58193e+01 6.80979e+01 -9.00167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42207e+04 -1.49110e+04 -1.23995e+05 3.09521e+04 -9.30433e+04 Temperature Pressure (bar) Constr. rmsd 3.03148e+02 9.89337e+00 1.90325e-04 DD step 115134999 load imb.: force 26.7% Step Time Lambda 115135000 2302700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08816e+03 1.19194e+04 1.02307e+01 5.87407e+01 -8.96083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38090e+04 -1.50172e+04 -1.23358e+05 3.07769e+04 -9.25810e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 -1.09852e+02 1.93866e-04 DD step 115139999 load imb.: force 19.9% Step Time Lambda 115140000 2302800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84083e+03 1.19694e+04 1.40819e+01 4.93871e+01 -8.92642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41423e+04 -1.49258e+04 -1.23459e+05 3.06870e+04 -9.27716e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 -1.80778e+01 2.03454e-04 DD step 115144999 load imb.: force 26.3% Step Time Lambda 115145000 2302900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14409e+03 1.20532e+04 7.06675e+00 6.08740e+01 -8.95080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40427e+04 -1.50520e+04 -1.23337e+05 3.04754e+04 -9.28621e+04 Temperature Pressure (bar) Constr. rmsd 2.98479e+02 -5.94944e+01 1.86649e-04 DD step 115149999 load imb.: force 21.4% Step Time Lambda 115150000 2303000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18861e+03 1.19330e+04 9.19126e+00 5.48722e+01 -8.90705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40512e+04 -1.51033e+04 -1.23039e+05 3.09924e+04 -9.20470e+04 Temperature Pressure (bar) Constr. rmsd 3.03543e+02 8.60205e+01 1.94065e-04 DD step 115154999 load imb.: force 24.3% Step Time Lambda 115155000 2303100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89152e+03 1.19910e+04 1.54202e+01 4.96618e+01 -8.91602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39701e+04 -1.50240e+04 -1.23207e+05 3.09386e+04 -9.22682e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 5.42164e+01 2.12627e-04 DD step 115159999 load imb.: force 24.6% Step Time Lambda 115160000 2303200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00511e+03 1.19506e+04 1.89746e+01 6.13850e+01 -8.91644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39934e+04 -1.50001e+04 -1.23122e+05 3.07272e+04 -9.23947e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 -2.38052e+01 1.95870e-04 DD step 115164999 load imb.: force 22.7% Step Time Lambda 115165000 2303300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10892e+03 1.19325e+04 1.88040e+01 6.72488e+01 -8.92137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41204e+04 -1.50203e+04 -1.23227e+05 3.03410e+04 -9.28859e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 -3.32230e+01 1.90709e-04 DD step 115169999 load imb.: force 24.3% Step Time Lambda 115170000 2303400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11529e+03 1.20297e+04 2.33946e+01 6.17216e+01 -8.94777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39138e+04 -1.50849e+04 -1.23246e+05 2.99209e+04 -9.33254e+04 Temperature Pressure (bar) Constr. rmsd 2.93048e+02 -4.66885e+01 1.94401e-04 DD step 115174999 load imb.: force 27.2% Step Time Lambda 115175000 2303500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03182e+03 1.18906e+04 1.06968e+01 6.68258e+01 -8.95578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41333e+04 -1.49933e+04 -1.23685e+05 3.05565e+04 -9.31280e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 -6.88894e+01 1.97419e-04 DD step 115179999 load imb.: force 21.0% Step Time Lambda 115180000 2303600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08618e+03 1.18508e+04 1.76703e+01 5.37481e+01 -8.91235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35858e+04 -1.49540e+04 -1.22655e+05 3.02560e+04 -9.23989e+04 Temperature Pressure (bar) Constr. rmsd 2.96331e+02 5.79700e+00 1.87522e-04 DD step 115184999 load imb.: force 26.5% Step Time Lambda 115185000 2303700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84076e+03 1.19415e+04 1.23198e+01 6.00365e+01 -8.92274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.51368e+04 -1.23566e+05 3.07665e+04 -9.27999e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 -5.64249e+01 1.94293e-04 DD step 115189999 load imb.: force 23.6% Step Time Lambda 115190000 2303800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17490e+03 1.18449e+04 2.38241e+01 5.29509e+01 -8.94538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40940e+04 -1.49825e+04 -1.23434e+05 3.03252e+04 -9.31085e+04 Temperature Pressure (bar) Constr. rmsd 2.97008e+02 1.08626e+01 1.96435e-04 DD step 115194999 load imb.: force 23.0% Step Time Lambda 115195000 2303900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16185e+03 1.19067e+04 2.16188e+01 4.53497e+01 -8.96542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42828e+04 -1.51195e+04 -1.23921e+05 3.06361e+04 -9.32848e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -1.59076e+01 1.91071e-04 DD step 115199999 load imb.: force 24.5% Step Time Lambda 115200000 2304000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02946e+03 1.16503e+04 1.63832e+01 5.62406e+01 -8.87743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39102e+04 -1.48981e+04 -1.22830e+05 3.08798e+04 -9.19505e+04 Temperature Pressure (bar) Constr. rmsd 3.02440e+02 2.50086e+01 1.97578e-04 DD step 115204999 load imb.: force 24.6% Step Time Lambda 115205000 2304100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86200e+03 1.18134e+04 1.50822e+01 4.75666e+01 -8.97360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38231e+04 -1.50138e+04 -1.23835e+05 3.07559e+04 -9.30791e+04 Temperature Pressure (bar) Constr. rmsd 3.01226e+02 1.08543e+02 2.00813e-04 DD step 115209999 load imb.: force 23.5% Step Time Lambda 115210000 2304200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97804e+03 1.19516e+04 1.37172e+01 7.05849e+01 -8.84454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41091e+04 -1.49868e+04 -1.22527e+05 3.07098e+04 -9.18176e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 7.73002e+01 2.00307e-04 DD step 115214999 load imb.: force 28.3% Step Time Lambda 115215000 2304300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90073e+03 1.18766e+04 2.21723e+01 5.20788e+01 -8.92755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.50486e+04 -1.23464e+05 3.03693e+04 -9.30946e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 -1.44186e+00 1.95544e-04 DD step 115219999 load imb.: force 21.2% Step Time Lambda 115220000 2304400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11693e+03 1.17175e+04 2.29456e+01 5.73568e+01 -8.92482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35366e+04 -1.49832e+04 -1.22853e+05 3.04675e+04 -9.23857e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 -2.49396e+01 1.91586e-04 DD step 115224999 load imb.: force 20.8% Step Time Lambda 115225000 2304500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91229e+03 1.20969e+04 1.16972e+01 5.64739e+01 -8.93443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39265e+04 -1.51325e+04 -1.23326e+05 3.04803e+04 -9.28456e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 -4.96406e+01 1.99963e-04 DD step 115229999 load imb.: force 25.4% Step Time Lambda 115230000 2304600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08186e+03 1.17243e+04 1.70259e+01 3.44797e+01 -8.91714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40696e+04 -1.49694e+04 -1.23353e+05 3.06678e+04 -9.26849e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -5.23484e+01 1.95917e-04 DD step 115234999 load imb.: force 22.3% Step Time Lambda 115235000 2304700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00968e+03 1.19483e+04 2.61143e+01 4.40880e+01 -8.90646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37944e+04 -1.49347e+04 -1.22765e+05 3.06566e+04 -9.21089e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 5.03091e+01 1.92366e-04 DD step 115239999 load imb.: force 22.4% Step Time Lambda 115240000 2304800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06849e+03 1.18546e+04 2.41497e+01 4.63678e+01 -8.93616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35759e+04 -1.50985e+04 -1.23042e+05 3.07831e+04 -9.22593e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 -2.95331e+01 1.92530e-04 DD step 115244999 load imb.: force 25.1% Step Time Lambda 115245000 2304900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02866e+03 1.19993e+04 1.48964e+01 7.26461e+01 -8.95051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45065e+04 -1.50560e+04 -1.23952e+05 3.08283e+04 -9.31237e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 1.96207e+01 2.00344e-04 DD step 115249999 load imb.: force 21.4% Step Time Lambda 115250000 2305000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07867e+03 1.18649e+04 2.50053e+01 4.44272e+01 -8.97392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33760e+04 -1.49309e+04 -1.23033e+05 3.03459e+04 -9.26871e+04 Temperature Pressure (bar) Constr. rmsd 2.97211e+02 -1.38414e+01 1.88576e-04 DD step 115254999 load imb.: force 21.0% Step Time Lambda 115255000 2305100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05459e+03 1.17741e+04 1.72917e+01 6.77520e+01 -8.96950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35806e+04 -1.50665e+04 -1.23428e+05 3.03813e+04 -9.30470e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 -2.26731e+01 1.82704e-04 DD step 115259999 load imb.: force 26.9% Step Time Lambda 115260000 2305200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89502e+03 1.19196e+04 1.75581e+01 6.36253e+01 -8.98690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.49464e+04 -1.23868e+05 3.08457e+04 -9.30228e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 3.29305e+01 1.99518e-04 DD step 115264999 load imb.: force 22.4% Step Time Lambda 115265000 2305300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08264e+03 1.19917e+04 1.61795e+01 5.05400e+01 -8.89432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43303e+04 -1.51199e+04 -1.23252e+05 3.04221e+04 -9.28302e+04 Temperature Pressure (bar) Constr. rmsd 2.97958e+02 1.94834e+01 1.89989e-04 DD step 115269999 load imb.: force 21.0% Step Time Lambda 115270000 2305400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21185e+03 1.19695e+04 2.79165e+01 4.09150e+01 -8.90158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41225e+04 -1.51343e+04 -1.23022e+05 3.05196e+04 -9.25029e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 4.91392e+01 1.93221e-04 Writing checkpoint, step 115270465 at Sat Apr 4 16:24:02 2015 DD step 115274999 load imb.: force 24.0% Step Time Lambda 115275000 2305500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87144e+03 1.17371e+04 1.48155e+01 6.01120e+01 -8.93080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38909e+04 -1.50194e+04 -1.23535e+05 3.08715e+04 -9.26634e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 6.20474e+01 1.90311e-04 DD step 115279999 load imb.: force 24.0% Step Time Lambda 115280000 2305600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10546e+03 1.19457e+04 1.30340e+01 6.41904e+01 -8.94369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38246e+04 -1.50083e+04 -1.23141e+05 3.10638e+04 -9.20776e+04 Temperature Pressure (bar) Constr. rmsd 3.04242e+02 1.97900e+01 2.09537e-04 DD step 115284999 load imb.: force 23.9% Step Time Lambda 115285000 2305700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17558e+03 1.19285e+04 2.19205e+01 5.46917e+01 -8.95888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33964e+04 -1.50305e+04 -1.22835e+05 3.07012e+04 -9.21339e+04 Temperature Pressure (bar) Constr. rmsd 3.00691e+02 -1.08443e+01 1.96614e-04 DD step 115289999 load imb.: force 19.9% Step Time Lambda 115290000 2305800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14855e+03 1.19781e+04 6.90516e+00 6.88575e+01 -8.97423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35292e+04 -1.50053e+04 -1.23074e+05 3.15115e+04 -9.15628e+04 Temperature Pressure (bar) Constr. rmsd 3.08627e+02 -9.90572e+00 1.96948e-04 DD step 115294999 load imb.: force 25.3% Step Time Lambda 115295000 2305900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16097e+03 1.17361e+04 2.67702e+01 6.39920e+01 -8.93920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37182e+04 -1.49283e+04 -1.23051e+05 3.06287e+04 -9.24219e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 7.98238e+01 1.99146e-04 DD step 115299999 load imb.: force 23.7% Step Time Lambda 115300000 2306000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96470e+03 1.19045e+04 2.60478e+01 7.79148e+01 -8.92991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31899e+04 -1.50049e+04 -1.22521e+05 3.06730e+04 -9.18478e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -1.06084e+01 1.96420e-04 DD step 115304999 load imb.: force 23.1% Step Time Lambda 115305000 2306100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01960e+03 1.19222e+04 1.72235e+01 6.40353e+01 -8.93420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38590e+04 -1.49901e+04 -1.23168e+05 3.06368e+04 -9.25312e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 6.63202e+01 1.90517e-04 DD step 115309999 load imb.: force 24.1% Step Time Lambda 115310000 2306200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05223e+03 1.18179e+04 1.55989e+01 5.86896e+01 -8.95261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36595e+04 -1.49875e+04 -1.23229e+05 3.05393e+04 -9.26894e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 -2.39448e+01 1.95363e-04 DD step 115314999 load imb.: force 21.9% Step Time Lambda 115315000 2306300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12160e+03 1.18034e+04 1.91046e+01 5.10366e+01 -8.95419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34599e+04 -1.49322e+04 -1.22939e+05 3.11063e+04 -9.18327e+04 Temperature Pressure (bar) Constr. rmsd 3.04658e+02 2.37085e+01 2.03505e-04 DD step 115319999 load imb.: force 22.8% Step Time Lambda 115320000 2306400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02856e+03 1.17880e+04 2.01560e+01 7.44231e+01 -8.92007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35761e+04 -1.49685e+04 -1.22834e+05 3.05311e+04 -9.23031e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 6.11948e+01 1.97084e-04 DD step 115324999 load imb.: force 23.1% Step Time Lambda 115325000 2306500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89253e+03 1.20200e+04 1.31390e+01 6.34852e+01 -8.90349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41092e+04 -1.51499e+04 -1.23305e+05 3.05851e+04 -9.27197e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 -1.09938e+01 1.94980e-04 DD step 115329999 load imb.: force 23.7% Step Time Lambda 115330000 2306600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00718e+03 1.18189e+04 1.81859e+01 6.03980e+01 -8.88974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40109e+04 -1.49441e+04 -1.22948e+05 3.08643e+04 -9.20835e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 4.14336e+01 1.96434e-04 DD step 115334999 load imb.: force 25.0% Step Time Lambda 115335000 2306700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81552e+03 1.17548e+04 1.74464e+01 5.45414e+01 -8.94894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40460e+04 -1.48270e+04 -1.23720e+05 3.05151e+04 -9.32051e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 5.82659e+01 1.85371e-04 DD step 115339999 load imb.: force 26.2% Step Time Lambda 115340000 2306800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98419e+03 1.19701e+04 2.22140e+01 6.09681e+01 -8.89626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39053e+04 -1.49517e+04 -1.22782e+05 3.11054e+04 -9.16766e+04 Temperature Pressure (bar) Constr. rmsd 3.04650e+02 -5.48534e+01 1.91420e-04 DD step 115344999 load imb.: force 22.9% Step Time Lambda 115345000 2306900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83276e+03 1.20742e+04 1.42346e+01 6.49299e+01 -8.85679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41087e+04 -1.50954e+04 -1.22786e+05 3.06540e+04 -9.21318e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 2.72394e+01 1.95350e-04 DD step 115349999 load imb.: force 27.6% Step Time Lambda 115350000 2307000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01833e+03 1.21858e+04 2.16271e+01 5.05572e+01 -8.88357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45988e+04 -1.53411e+04 -1.23499e+05 3.06671e+04 -9.28322e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -4.22123e+01 1.98058e-04 DD step 115354999 load imb.: force 21.7% Step Time Lambda 115355000 2307100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07341e+03 1.19372e+04 2.15844e+01 7.04882e+01 -8.89830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44573e+04 -1.50351e+04 -1.23373e+05 3.07164e+04 -9.26565e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 -2.86699e+01 1.95456e-04 DD step 115359999 load imb.: force 22.6% Step Time Lambda 115360000 2307200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15551e+03 1.20991e+04 1.62385e+01 6.32987e+01 -8.91798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42923e+04 -1.52313e+04 -1.23369e+05 3.00522e+04 -9.33170e+04 Temperature Pressure (bar) Constr. rmsd 2.94335e+02 4.83214e+01 1.86030e-04 DD step 115364999 load imb.: force 21.9% Step Time Lambda 115365000 2307300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12235e+03 1.17481e+04 2.11032e+01 4.81414e+01 -8.89656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41074e+04 -1.49644e+04 -1.23098e+05 3.07756e+04 -9.23221e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 -3.05834e+01 1.98447e-04 DD step 115369999 load imb.: force 21.5% Step Time Lambda 115370000 2307400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12281e+03 1.18699e+04 8.23048e+00 4.52361e+01 -8.91101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42062e+04 -1.50188e+04 -1.23289e+05 3.04791e+04 -9.28097e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 -8.71237e+00 1.94046e-04 DD step 115374999 load imb.: force 23.1% Step Time Lambda 115375000 2307500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05611e+03 1.17674e+04 1.02973e+01 4.96418e+01 -8.97782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34710e+04 -1.49677e+04 -1.23333e+05 3.05577e+04 -9.27757e+04 Temperature Pressure (bar) Constr. rmsd 2.99286e+02 -1.25965e+01 1.86278e-04 DD step 115379999 load imb.: force 22.8% Step Time Lambda 115380000 2307600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14170e+03 1.14739e+04 1.74285e+01 7.46501e+01 -8.94942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.25909e+04 -1.48872e+04 -1.22265e+05 3.08013e+04 -9.14634e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -1.21810e+01 1.98580e-04 DD step 115384999 load imb.: force 20.9% Step Time Lambda 115385000 2307700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06012e+03 1.19451e+04 1.74812e+01 7.98294e+01 -8.97238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40703e+04 -1.50179e+04 -1.23709e+05 3.08631e+04 -9.28464e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 -3.92674e+01 2.01495e-04 DD step 115389999 load imb.: force 22.2% Step Time Lambda 115390000 2307800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17105e+03 1.21003e+04 1.87173e+01 4.99437e+01 -8.93827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40541e+04 -1.52477e+04 -1.23344e+05 3.02057e+04 -9.31388e+04 Temperature Pressure (bar) Constr. rmsd 2.95838e+02 -7.25828e+01 1.91565e-04 DD step 115394999 load imb.: force 21.3% Step Time Lambda 115395000 2307900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99178e+03 1.18442e+04 1.14778e+01 6.06025e+01 -8.92232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34660e+04 -1.49601e+04 -1.22741e+05 3.05196e+04 -9.22216e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 -4.32129e+00 2.01413e-04 DD step 115399999 load imb.: force 20.2% Step Time Lambda 115400000 2308000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80487e+03 1.19163e+04 1.67180e+01 8.74155e+01 -8.93061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.49327e+04 -1.23402e+05 3.05089e+04 -9.28927e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 2.21328e+01 1.99621e-04 DD step 115404999 load imb.: force 22.0% Step Time Lambda 115405000 2308100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01447e+03 1.19021e+04 1.11836e+01 6.61421e+01 -8.90708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43773e+04 -1.51897e+04 -1.23644e+05 3.03248e+04 -9.33189e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 1.17264e+02 1.91024e-04 DD step 115409999 load imb.: force 28.6% Step Time Lambda 115410000 2308200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10294e+03 1.19670e+04 9.33858e+00 5.40967e+01 -8.91247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38029e+04 -1.49741e+04 -1.22768e+05 3.03527e+04 -9.24157e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 -1.17614e+01 1.96295e-04 DD step 115414999 load imb.: force 22.9% Step Time Lambda 115415000 2308300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07043e+03 1.21666e+04 1.57394e+01 4.07376e+01 -8.85785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44772e+04 -1.53085e+04 -1.23071e+05 3.08076e+04 -9.22632e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 2.00999e+01 1.94442e-04 DD step 115419999 load imb.: force 20.1% Step Time Lambda 115420000 2308400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05628e+03 1.16770e+04 2.62479e+01 5.90435e+01 -8.90885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37976e+04 -1.49379e+04 -1.23005e+05 3.06696e+04 -9.23358e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 1.25674e+01 1.93458e-04 DD step 115424999 load imb.: force 25.1% Step Time Lambda 115425000 2308500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95950e+03 1.20015e+04 1.68601e+01 6.01315e+01 -8.91890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48217e+04 -1.51574e+04 -1.24130e+05 3.10938e+04 -9.30363e+04 Temperature Pressure (bar) Constr. rmsd 3.04536e+02 6.13185e+01 1.95088e-04 DD step 115429999 load imb.: force 22.3% Step Time Lambda 115430000 2308600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14384e+03 1.17775e+04 2.16737e+01 6.96567e+01 -8.95091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39095e+04 -1.50095e+04 -1.23416e+05 3.04807e+04 -9.29348e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 -2.36467e+01 2.00085e-04 DD step 115434999 load imb.: force 21.5% Step Time Lambda 115435000 2308700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95702e+03 1.19539e+04 1.62674e+01 5.08205e+01 -8.88707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37133e+04 -1.49202e+04 -1.22526e+05 3.02846e+04 -9.22417e+04 Temperature Pressure (bar) Constr. rmsd 2.96611e+02 -2.80554e+00 1.86832e-04 DD step 115439999 load imb.: force 25.9% Step Time Lambda 115440000 2308800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87449e+03 1.20788e+04 1.53552e+01 5.36564e+01 -8.92354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41134e+04 -1.50264e+04 -1.23353e+05 3.05567e+04 -9.27962e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 -1.02989e+02 1.96151e-04 DD step 115444999 load imb.: force 25.5% Step Time Lambda 115445000 2308900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06786e+03 1.22043e+04 1.68094e+01 5.89402e+01 -8.93711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42895e+04 -1.52674e+04 -1.23580e+05 3.03368e+04 -9.32433e+04 Temperature Pressure (bar) Constr. rmsd 2.97122e+02 -5.49454e+01 1.88813e-04 DD step 115449999 load imb.: force 23.6% Step Time Lambda 115450000 2309000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96665e+03 1.19370e+04 1.20480e+01 6.04787e+01 -8.90760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37385e+04 -1.50611e+04 -1.22899e+05 3.08891e+04 -9.20102e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 -1.13752e+01 1.93052e-04 DD step 115454999 load imb.: force 21.9% Step Time Lambda 115455000 2309100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78158e+03 1.16719e+04 3.54038e+01 5.19089e+01 -8.98263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28774e+04 -1.46913e+04 -1.22854e+05 3.12412e+04 -9.16131e+04 Temperature Pressure (bar) Constr. rmsd 3.05979e+02 -5.39371e+01 2.00721e-04 DD step 115459999 load imb.: force 20.6% Step Time Lambda 115460000 2309200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11879e+03 1.20953e+04 2.35450e+01 5.92699e+01 -8.88480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45023e+04 -1.50437e+04 -1.23097e+05 3.08744e+04 -9.22227e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 9.29445e+01 2.03625e-04 DD step 115464999 load imb.: force 28.1% Step Time Lambda 115465000 2309300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03071e+03 1.19135e+04 1.95785e+01 8.18099e+01 -8.92734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42650e+04 -1.50843e+04 -1.23577e+05 3.08780e+04 -9.26991e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 3.05922e+01 1.93600e-04 DD step 115469999 load imb.: force 20.1% Step Time Lambda 115470000 2309400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05331e+03 1.20963e+04 1.85576e+01 6.78748e+01 -8.94054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43445e+04 -1.49554e+04 -1.23469e+05 3.10025e+04 -9.24667e+04 Temperature Pressure (bar) Constr. rmsd 3.03642e+02 6.18456e+01 2.07121e-04 DD step 115474999 load imb.: force 23.8% Step Time Lambda 115475000 2309500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14107e+03 1.16984e+04 2.19826e+01 4.11688e+01 -8.91429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35768e+04 -1.49780e+04 -1.22795e+05 3.05310e+04 -9.22640e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 3.82644e+01 1.84259e-04 DD step 115479999 load imb.: force 22.5% Step Time Lambda 115480000 2309600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14753e+03 1.17986e+04 1.80400e+01 4.75792e+01 -8.89858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44796e+04 -1.51091e+04 -1.23563e+05 3.07721e+04 -9.27906e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 6.15813e+01 2.00785e-04 DD step 115484999 load imb.: force 22.6% Step Time Lambda 115485000 2309700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11215e+03 1.19959e+04 2.22939e+01 6.36884e+01 -8.95936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.50098e+04 -1.23970e+05 3.02696e+04 -9.37000e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 -5.22456e+01 1.87783e-04 DD step 115489999 load imb.: force 19.4% Step Time Lambda 115490000 2309800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14840e+03 1.18831e+04 2.43363e+01 7.50205e+01 -8.93620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32485e+04 -1.50087e+04 -1.22488e+05 3.09381e+04 -9.15502e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 -8.15427e+01 1.94288e-04 DD step 115494999 load imb.: force 20.4% Step Time Lambda 115495000 2309900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16988e+03 1.18344e+04 1.47918e+01 5.55767e+01 -8.99595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40556e+04 -1.49554e+04 -1.23896e+05 3.09608e+04 -9.29351e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 1.01668e+01 1.88524e-04 DD step 115499999 load imb.: force 21.0% Step Time Lambda 115500000 2310000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09453e+03 1.17047e+04 3.09879e+01 6.07926e+01 -8.90714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38671e+04 -1.49669e+04 -1.23014e+05 3.09920e+04 -9.20224e+04 Temperature Pressure (bar) Constr. rmsd 3.03539e+02 -5.63683e+01 1.94589e-04 DD step 115504999 load imb.: force 23.0% Step Time Lambda 115505000 2310100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93521e+03 1.18849e+04 1.40015e+01 5.08286e+01 -8.97123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38248e+04 -1.50129e+04 -1.23665e+05 3.00980e+04 -9.35670e+04 Temperature Pressure (bar) Constr. rmsd 2.94783e+02 -1.95337e+01 2.01214e-04 DD step 115509999 load imb.: force 25.6% Step Time Lambda 115510000 2310200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01755e+03 1.20832e+04 1.76722e+01 6.93241e+01 -8.87620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41139e+04 -1.50635e+04 -1.22752e+05 3.05739e+04 -9.21778e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 -3.50426e+01 2.03883e-04 DD step 115514999 load imb.: force 21.4% Step Time Lambda 115515000 2310300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06933e+03 1.16853e+04 1.41823e+01 4.85418e+01 -8.92438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33951e+04 -1.49004e+04 -1.22722e+05 3.03714e+04 -9.23505e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 3.61973e+01 1.95008e-04 DD step 115519999 load imb.: force 25.3% Step Time Lambda 115520000 2310400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06096e+03 1.15448e+04 2.01741e+01 6.63243e+01 -8.98631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31267e+04 -1.48803e+04 -1.23178e+05 3.09549e+04 -9.22229e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 -5.11741e+01 1.95880e-04 DD step 115524999 load imb.: force 23.3% Step Time Lambda 115525000 2310500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03799e+03 1.19087e+04 1.49964e+01 4.86539e+01 -8.95360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38523e+04 -1.49620e+04 -1.23340e+05 3.05757e+04 -9.27642e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 -6.85035e+01 1.96551e-04 DD step 115529999 load imb.: force 23.5% Step Time Lambda 115530000 2310600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11533e+03 1.18217e+04 2.51815e+01 5.38572e+01 -8.87981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38101e+04 -1.49275e+04 -1.22520e+05 3.05331e+04 -9.19866e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 -2.18307e+01 1.88031e-04 DD step 115534999 load imb.: force 20.6% Step Time Lambda 115535000 2310700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18393e+03 1.19308e+04 1.72738e+01 6.81808e+01 -8.94914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43502e+04 -1.50970e+04 -1.23738e+05 3.01980e+04 -9.35405e+04 Temperature Pressure (bar) Constr. rmsd 2.95762e+02 3.50512e+01 1.89266e-04 DD step 115539999 load imb.: force 24.8% Step Time Lambda 115540000 2310800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07175e+03 1.18021e+04 1.59926e+01 5.03539e+01 -8.97445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33009e+04 -1.50021e+04 -1.23107e+05 3.04560e+04 -9.26512e+04 Temperature Pressure (bar) Constr. rmsd 2.98290e+02 -9.12554e+01 1.87142e-04 DD step 115544999 load imb.: force 25.1% Step Time Lambda 115545000 2310900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06066e+03 1.18916e+04 1.63492e+01 6.96292e+01 -8.87935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39819e+04 -1.49561e+04 -1.22693e+05 3.09411e+04 -9.17522e+04 Temperature Pressure (bar) Constr. rmsd 3.03040e+02 2.77151e+01 1.94085e-04 DD step 115549999 load imb.: force 22.1% Step Time Lambda 115550000 2311000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97296e+03 1.21831e+04 1.92346e+01 5.93494e+01 -8.89433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38724e+04 -1.50139e+04 -1.22595e+05 3.07244e+04 -9.18706e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 -1.20537e+01 1.98114e-04 DD step 115554999 load imb.: force 26.4% Step Time Lambda 115555000 2311100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11686e+03 1.19605e+04 2.18373e+01 5.34065e+01 -8.92619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.50708e+04 -1.23542e+05 3.03351e+04 -9.32065e+04 Temperature Pressure (bar) Constr. rmsd 2.97105e+02 -1.45455e+01 1.82079e-04 DD step 115559999 load imb.: force 24.8% Step Time Lambda 115560000 2311200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92349e+03 1.17456e+04 1.42115e+01 5.16396e+01 -8.93438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34204e+04 -1.49088e+04 -1.22938e+05 3.09085e+04 -9.20296e+04 Temperature Pressure (bar) Constr. rmsd 3.02721e+02 -5.75197e+01 2.01390e-04 DD step 115564999 load imb.: force 21.5% Step Time Lambda 115565000 2311300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10740e+03 1.19846e+04 1.37926e+01 7.02172e+01 -8.94928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41438e+04 -1.49906e+04 -1.23451e+05 3.07109e+04 -9.27404e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 1.32089e+02 1.96593e-04 DD step 115569999 load imb.: force 22.7% Step Time Lambda 115570000 2311400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95694e+03 1.19286e+04 1.35388e+01 5.60597e+01 -8.96222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37965e+04 -1.50174e+04 -1.23481e+05 3.15113e+04 -9.19695e+04 Temperature Pressure (bar) Constr. rmsd 3.08625e+02 1.00482e+01 2.27414e-04 DD step 115574999 load imb.: force 22.5% Step Time Lambda 115575000 2311500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10610e+03 1.19660e+04 2.42399e+01 6.59501e+01 -8.88184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44064e+04 -1.52622e+04 -1.23325e+05 3.07335e+04 -9.25911e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 7.41686e+01 1.96086e-04 DD step 115579999 load imb.: force 24.1% Step Time Lambda 115580000 2311600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20920e+03 1.18848e+04 2.73064e+01 6.03944e+01 -8.94947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39122e+04 -1.51313e+04 -1.23356e+05 3.04988e+04 -9.28577e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 3.04542e+01 1.96979e-04 DD step 115584999 load imb.: force 20.5% Step Time Lambda 115585000 2311700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07979e+03 1.20049e+04 7.72931e+00 9.56601e+01 -8.93998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42685e+04 -1.51469e+04 -1.23627e+05 3.06788e+04 -9.29484e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 -6.71935e+01 2.00029e-04 DD step 115589999 load imb.: force 22.5% Step Time Lambda 115590000 2311800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96744e+03 1.20330e+04 1.45815e+01 4.85399e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40529e+04 -1.50855e+04 -1.23440e+05 3.10770e+04 -9.23633e+04 Temperature Pressure (bar) Constr. rmsd 3.04372e+02 -5.82718e+01 1.95888e-04 DD step 115594999 load imb.: force 20.6% Step Time Lambda 115595000 2311900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00240e+03 1.18625e+04 1.69955e+01 4.50235e+01 -8.96894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38074e+04 -1.48741e+04 -1.23444e+05 3.14043e+04 -9.20396e+04 Temperature Pressure (bar) Constr. rmsd 3.07577e+02 6.82910e+01 2.04907e-04 DD step 115599999 load imb.: force 24.6% Step Time Lambda 115600000 2312000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91310e+03 1.17655e+04 1.74182e+01 6.26800e+01 -8.95220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35212e+04 -1.49065e+04 -1.23191e+05 3.09727e+04 -9.22184e+04 Temperature Pressure (bar) Constr. rmsd 3.03350e+02 -9.99182e-01 1.88279e-04 DD step 115604999 load imb.: force 22.7% Step Time Lambda 115605000 2312100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15953e+03 1.20483e+04 1.60603e+01 5.28621e+01 -8.91974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39925e+04 -1.51345e+04 -1.23048e+05 2.98802e+04 -9.31675e+04 Temperature Pressure (bar) Constr. rmsd 2.92650e+02 -7.23134e+01 1.87928e-04 DD step 115609999 load imb.: force 23.3% Step Time Lambda 115610000 2312200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24259e+03 1.18045e+04 1.96557e+01 6.53053e+01 -8.92674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37256e+04 -1.50174e+04 -1.22878e+05 3.04515e+04 -9.24269e+04 Temperature Pressure (bar) Constr. rmsd 2.98246e+02 6.12371e+01 1.96485e-04 DD step 115614999 load imb.: force 25.5% Step Time Lambda 115615000 2312300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10727e+03 1.18267e+04 2.05953e+01 5.66990e+01 -8.91369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38745e+04 -1.50502e+04 -1.23050e+05 3.12289e+04 -9.18214e+04 Temperature Pressure (bar) Constr. rmsd 3.05859e+02 -5.76253e+01 2.06788e-04 DD step 115619999 load imb.: force 21.6% Step Time Lambda 115620000 2312400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10365e+03 1.19142e+04 1.83462e+01 4.72340e+01 -8.91479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40896e+04 -1.49443e+04 -1.23098e+05 3.05985e+04 -9.24998e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 9.49132e+01 2.00601e-04 DD step 115624999 load imb.: force 21.3% Step Time Lambda 115625000 2312500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05863e+03 1.19659e+04 2.57369e+01 5.60336e+01 -8.93290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36167e+04 -1.50351e+04 -1.22875e+05 3.03723e+04 -9.25023e+04 Temperature Pressure (bar) Constr. rmsd 2.97469e+02 -2.15185e+01 1.89639e-04 DD step 115629999 load imb.: force 19.1% Step Time Lambda 115630000 2312600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09157e+03 1.19375e+04 2.42662e+01 7.08017e+01 -8.93217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40910e+04 -1.50683e+04 -1.23357e+05 3.11917e+04 -9.21651e+04 Temperature Pressure (bar) Constr. rmsd 3.05495e+02 -1.64389e+01 1.97788e-04 DD step 115634999 load imb.: force 24.2% Step Time Lambda 115635000 2312700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16927e+03 1.16389e+04 3.26740e+01 6.19422e+01 -8.85737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42194e+04 -1.50085e+04 -1.22899e+05 3.06152e+04 -9.22835e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 8.52504e+01 1.99145e-04 DD step 115639999 load imb.: force 25.1% Step Time Lambda 115640000 2312800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94115e+03 1.20716e+04 2.10538e+01 5.22245e+01 -8.90379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40990e+04 -1.51523e+04 -1.23203e+05 3.08634e+04 -9.23397e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 3.97090e+01 1.99939e-04 DD step 115644999 load imb.: force 27.3% Step Time Lambda 115645000 2312900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98490e+03 1.19419e+04 1.63286e+01 4.74015e+01 -8.94729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35309e+04 -1.48479e+04 -1.22861e+05 3.05271e+04 -9.23340e+04 Temperature Pressure (bar) Constr. rmsd 2.98986e+02 4.01198e+01 2.10285e-04 DD step 115649999 load imb.: force 25.0% Step Time Lambda 115650000 2313000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12445e+03 1.17648e+04 1.13713e+01 7.14636e+01 -8.97311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39873e+04 -1.49720e+04 -1.23718e+05 3.06753e+04 -9.30429e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 3.62775e+01 1.98544e-04 DD step 115654999 load imb.: force 21.8% Step Time Lambda 115655000 2313100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12975e+03 1.20588e+04 1.23162e+01 5.39193e+01 -8.89608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44261e+04 -1.51286e+04 -1.23261e+05 3.04887e+04 -9.27720e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 1.68789e+01 1.93640e-04 DD step 115659999 load imb.: force 19.2% Step Time Lambda 115660000 2313200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30194e+03 1.18534e+04 1.34801e+01 7.60577e+01 -8.91206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37047e+04 -1.49096e+04 -1.22490e+05 3.06831e+04 -9.18069e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 -5.52619e+01 1.87200e-04 DD step 115664999 load imb.: force 24.6% Step Time Lambda 115665000 2313300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09097e+03 1.21185e+04 2.20093e+01 5.19191e+01 -8.88299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42635e+04 -1.51995e+04 -1.23009e+05 3.05560e+04 -9.24535e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 -7.66200e+00 1.98467e-04 DD step 115669999 load imb.: force 24.2% Step Time Lambda 115670000 2313400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05588e+03 1.19182e+04 2.95299e+01 6.86756e+01 -8.91690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38660e+04 -1.50448e+04 -1.23008e+05 3.06172e+04 -9.23903e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 1.15933e+00 2.01136e-04 DD step 115674999 load imb.: force 23.5% Step Time Lambda 115675000 2313500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13059e+03 1.18760e+04 1.35423e+01 5.22477e+01 -8.94993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42998e+04 -1.51215e+04 -1.23848e+05 3.09563e+04 -9.28918e+04 Temperature Pressure (bar) Constr. rmsd 3.03189e+02 4.59584e+01 2.03183e-04 DD step 115679999 load imb.: force 22.2% Step Time Lambda 115680000 2313600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94021e+03 1.20337e+04 1.58371e+01 4.57012e+01 -8.94968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38177e+04 -1.49590e+04 -1.23238e+05 3.03456e+04 -9.28925e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 -2.14087e+01 2.06640e-04 DD step 115684999 load imb.: force 25.7% Step Time Lambda 115685000 2313700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04439e+03 1.20464e+04 1.74825e+01 7.57978e+01 -8.97765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37873e+04 -1.51041e+04 -1.23484e+05 3.06841e+04 -9.27997e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 -5.27747e+01 1.95509e-04 DD step 115689999 load imb.: force 22.0% Step Time Lambda 115690000 2313800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03068e+03 1.17747e+04 2.13329e+01 6.75759e+01 -8.95216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38548e+04 -1.49897e+04 -1.23472e+05 3.02165e+04 -9.32552e+04 Temperature Pressure (bar) Constr. rmsd 2.95944e+02 9.66568e-02 2.07658e-04 DD step 115694999 load imb.: force 20.0% Step Time Lambda 115695000 2313900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98643e+03 1.18595e+04 1.99941e+01 7.96387e+01 -8.96072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40046e+04 -1.49907e+04 -1.23657e+05 3.07507e+04 -9.29064e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 1.07292e+01 1.97934e-04 DD step 115699999 load imb.: force 19.3% Step Time Lambda 115700000 2314000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92949e+03 1.18728e+04 2.22139e+01 4.43139e+01 -8.87332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.50103e+04 -1.22946e+05 3.05948e+04 -9.23508e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 9.21053e+01 1.93907e-04 DD step 115704999 load imb.: force 23.7% Step Time Lambda 115705000 2314100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24411e+03 1.18499e+04 2.05074e+01 6.23430e+01 -8.88253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41570e+04 -1.50523e+04 -1.22858e+05 3.03118e+04 -9.25460e+04 Temperature Pressure (bar) Constr. rmsd 2.96877e+02 4.14277e+01 1.99987e-04 DD step 115709999 load imb.: force 23.0% Step Time Lambda 115710000 2314200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87425e+03 1.19478e+04 1.17798e+01 4.68864e+01 -8.89249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37257e+04 -1.49760e+04 -1.22746e+05 3.06037e+04 -9.21421e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -7.00362e+01 1.93741e-04 DD step 115714999 load imb.: force 25.6% Step Time Lambda 115715000 2314300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93369e+03 1.18259e+04 1.05184e+01 6.55362e+01 -8.93451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47458e+04 -1.49466e+04 -1.24202e+05 3.04865e+04 -9.37154e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 -1.27262e+01 2.02584e-04 DD step 115719999 load imb.: force 24.9% Step Time Lambda 115720000 2314400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02919e+03 1.19317e+04 2.39386e+01 6.07896e+01 -8.90103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42623e+04 -1.50746e+04 -1.23302e+05 3.02928e+04 -9.30088e+04 Temperature Pressure (bar) Constr. rmsd 2.96691e+02 -6.09261e+01 1.90617e-04 DD step 115724999 load imb.: force 25.0% Step Time Lambda 115725000 2314500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91898e+03 1.18535e+04 1.54211e+01 7.61544e+01 -8.95244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39243e+04 -1.50550e+04 -1.23640e+05 3.08523e+04 -9.27873e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 8.21245e+01 2.00730e-04 DD step 115729999 load imb.: force 22.1% Step Time Lambda 115730000 2314600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10116e+03 1.18537e+04 1.27514e+01 6.11146e+01 -8.94208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40012e+04 -1.49539e+04 -1.23347e+05 3.05065e+04 -9.28407e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 1.82169e+01 1.98509e-04 Writing checkpoint, step 115733770 at Sat Apr 4 16:39:02 2015 DD step 115734999 load imb.: force 21.1% Step Time Lambda 115735000 2314700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13748e+03 1.17347e+04 1.75890e+01 6.52813e+01 -8.98170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38792e+04 -1.50981e+04 -1.23839e+05 3.08808e+04 -9.29584e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 9.88628e+00 1.94502e-04 DD step 115739999 load imb.: force 23.7% Step Time Lambda 115740000 2314800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06036e+03 1.17782e+04 1.38973e+01 6.18573e+01 -8.90185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40191e+04 -1.50053e+04 -1.23129e+05 3.07009e+04 -9.24277e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 1.23280e+01 1.96605e-04 DD step 115744999 load imb.: force 23.7% Step Time Lambda 115745000 2314900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02331e+03 1.18418e+04 1.77831e+01 5.20264e+01 -8.91797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33074e+04 -1.51192e+04 -1.22671e+05 3.08012e+04 -9.18702e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 2.98991e+01 2.07570e-04 DD step 115749999 load imb.: force 20.2% Step Time Lambda 115750000 2315000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02682e+03 1.17928e+04 1.87203e+01 5.56918e+01 -8.90275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40562e+04 -1.50831e+04 -1.23273e+05 2.99874e+04 -9.32854e+04 Temperature Pressure (bar) Constr. rmsd 2.93700e+02 8.29101e+01 1.81693e-04 DD step 115754999 load imb.: force 22.3% Step Time Lambda 115755000 2315100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14255e+03 1.20853e+04 1.28020e+01 7.21858e+01 -8.95435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44462e+04 -1.53141e+04 -1.23991e+05 3.04001e+04 -9.35908e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 3.16802e+00 1.90372e-04 DD step 115759999 load imb.: force 19.5% Step Time Lambda 115760000 2315200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04861e+03 1.18763e+04 1.41331e+01 5.39320e+01 -8.98674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34095e+04 -1.51313e+04 -1.23415e+05 3.09227e+04 -9.24925e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 -1.08812e+02 2.13461e-04 DD step 115764999 load imb.: force 21.3% Step Time Lambda 115765000 2315300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04549e+03 1.21056e+04 1.87723e+01 4.62339e+01 -8.90303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39111e+04 -1.50381e+04 -1.22763e+05 3.08336e+04 -9.19298e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 -2.43941e+01 2.04270e-04 DD step 115769999 load imb.: force 24.5% Step Time Lambda 115770000 2315400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14887e+03 1.18164e+04 1.58801e+01 5.12818e+01 -8.95998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41171e+04 -1.50968e+04 -1.23781e+05 3.05392e+04 -9.32420e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 1.94809e+01 1.81227e-04 DD step 115774999 load imb.: force 22.1% Step Time Lambda 115775000 2315500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20652e+03 1.21204e+04 6.45114e+00 6.73083e+01 -8.93491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41336e+04 -1.51159e+04 -1.23198e+05 3.07755e+04 -9.24224e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 3.71999e+01 2.00010e-04 DD step 115779999 load imb.: force 23.4% Step Time Lambda 115780000 2315600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07108e+03 1.19504e+04 1.56148e+01 4.53662e+01 -8.90315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45147e+04 -1.50344e+04 -1.23498e+05 3.03573e+04 -9.31408e+04 Temperature Pressure (bar) Constr. rmsd 2.97323e+02 2.80798e+01 1.95094e-04 DD step 115784999 load imb.: force 22.3% Step Time Lambda 115785000 2315700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98812e+03 1.18971e+04 7.97143e+00 5.89405e+01 -8.93448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39344e+04 -1.48919e+04 -1.23219e+05 3.07696e+04 -9.24494e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 8.89541e+01 1.98728e-04 DD step 115789999 load imb.: force 20.0% Step Time Lambda 115790000 2315800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09964e+03 1.18290e+04 1.63434e+01 5.70878e+01 -8.90254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38903e+04 -1.49719e+04 -1.22886e+05 3.09316e+04 -9.19539e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 1.60679e+01 2.06284e-04 DD step 115794999 load imb.: force 25.3% Step Time Lambda 115795000 2315900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95733e+03 1.19182e+04 1.68568e+01 6.59082e+01 -8.92465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40520e+04 -1.50833e+04 -1.23424e+05 3.07553e+04 -9.26683e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 2.35259e+01 2.00036e-04 DD step 115799999 load imb.: force 24.3% Step Time Lambda 115800000 2316000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96253e+03 1.17845e+04 1.04789e+01 4.39557e+01 -8.92991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42580e+04 -1.49387e+04 -1.23694e+05 3.09255e+04 -9.27688e+04 Temperature Pressure (bar) Constr. rmsd 3.02888e+02 8.36773e+00 1.86000e-04 DD step 115804999 load imb.: force 25.5% Step Time Lambda 115805000 2316100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38140e+03 1.18146e+04 1.45647e+01 5.78244e+01 -8.91033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48638e+04 -1.52561e+04 -1.23955e+05 3.06384e+04 -9.33164e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 5.55211e+01 1.88867e-04 DD step 115809999 load imb.: force 19.5% Step Time Lambda 115810000 2316200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01559e+03 1.21374e+04 1.65513e+01 6.98254e+01 -8.93802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37014e+04 -1.50667e+04 -1.22909e+05 3.04934e+04 -9.24155e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -4.77283e-01 2.02550e-04 DD step 115814999 load imb.: force 23.2% Step Time Lambda 115815000 2316300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03814e+03 1.20034e+04 1.56813e+01 6.31736e+01 -8.97287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43075e+04 -1.50526e+04 -1.23968e+05 3.08680e+04 -9.31004e+04 Temperature Pressure (bar) Constr. rmsd 3.02324e+02 2.76450e+01 2.15597e-04 DD step 115819999 load imb.: force 23.2% Step Time Lambda 115820000 2316400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10830e+03 1.18873e+04 2.72066e+01 5.62662e+01 -8.95279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40644e+04 -1.50866e+04 -1.23600e+05 3.01559e+04 -9.34439e+04 Temperature Pressure (bar) Constr. rmsd 2.95350e+02 -9.10926e+01 1.94620e-04 DD step 115824999 load imb.: force 22.4% Step Time Lambda 115825000 2316500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99631e+03 1.18556e+04 2.06659e+01 6.92675e+01 -8.93354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42131e+04 -1.50274e+04 -1.23634e+05 3.09069e+04 -9.27272e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 3.02679e+01 1.93141e-04 DD step 115829999 load imb.: force 22.9% Step Time Lambda 115830000 2316600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99534e+03 1.16833e+04 1.95836e+01 6.29068e+01 -8.92162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30559e+04 -1.48197e+04 -1.22331e+05 3.06414e+04 -9.16893e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 6.47162e+01 1.99073e-04 DD step 115834999 load imb.: force 21.8% Step Time Lambda 115835000 2316700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09422e+03 1.20819e+04 1.65103e+01 6.82018e+01 -8.90265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43562e+04 -1.50528e+04 -1.23175e+05 3.06361e+04 -9.25386e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 -1.61017e+01 2.04373e-04 DD step 115839999 load imb.: force 20.8% Step Time Lambda 115840000 2316800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11382e+03 1.18664e+04 5.90116e+00 5.09032e+01 -8.94085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38231e+04 -1.50079e+04 -1.23202e+05 3.08715e+04 -9.23309e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 -9.54634e+01 2.07768e-04 DD step 115844999 load imb.: force 26.7% Step Time Lambda 115845000 2316900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09979e+03 1.20654e+04 1.48071e+01 6.14513e+01 -8.92525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39902e+04 -1.52146e+04 -1.23216e+05 3.05285e+04 -9.26872e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 2.84527e+00 1.91453e-04 DD step 115849999 load imb.: force 21.9% Step Time Lambda 115850000 2317000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89285e+03 1.19255e+04 1.21428e+01 6.36766e+01 -8.91919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43281e+04 -1.50782e+04 -1.23704e+05 3.10336e+04 -9.26704e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 6.09907e+00 1.91883e-04 DD step 115854999 load imb.: force 22.3% Step Time Lambda 115855000 2317100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97874e+03 1.16844e+04 1.29286e+01 3.73337e+01 -8.95233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38575e+04 -1.49371e+04 -1.23604e+05 3.07425e+04 -9.28620e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 4.55220e+01 1.92628e-04 DD step 115859999 load imb.: force 24.2% Step Time Lambda 115860000 2317200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04434e+03 1.17145e+04 1.31814e+01 5.93852e+01 -8.97227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36220e+04 -1.49621e+04 -1.23476e+05 3.04649e+04 -9.30106e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 -1.23962e+01 1.86252e-04 DD step 115864999 load imb.: force 23.9% Step Time Lambda 115865000 2317300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22475e+03 1.19265e+04 1.01450e+01 5.79054e+01 -8.94719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38910e+04 -1.51279e+04 -1.23272e+05 3.04292e+04 -9.28424e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 -1.47668e+00 2.04020e-04 DD step 115869999 load imb.: force 21.7% Step Time Lambda 115870000 2317400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16040e+03 1.19491e+04 2.06780e+01 5.33374e+01 -8.97222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42067e+04 -1.52613e+04 -1.24007e+05 3.11435e+04 -9.28631e+04 Temperature Pressure (bar) Constr. rmsd 3.05023e+02 -4.56031e+01 1.98059e-04 DD step 115874999 load imb.: force 22.2% Step Time Lambda 115875000 2317500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07811e+03 1.19687e+04 1.73221e+01 6.05314e+01 -9.00622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38864e+04 -1.49593e+04 -1.23783e+05 3.06265e+04 -9.31566e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 -2.35674e+01 1.94971e-04 DD step 115879999 load imb.: force 23.0% Step Time Lambda 115880000 2317600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08388e+03 1.17539e+04 1.77080e+01 5.50955e+01 -8.93951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42171e+04 -1.49493e+04 -1.23651e+05 3.03793e+04 -9.32716e+04 Temperature Pressure (bar) Constr. rmsd 2.97539e+02 -5.05792e+01 1.94396e-04 DD step 115884999 load imb.: force 22.5% Step Time Lambda 115885000 2317700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04273e+03 1.19243e+04 1.26463e+01 5.87397e+01 -8.93752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45129e+04 -1.50604e+04 -1.23910e+05 3.03642e+04 -9.35460e+04 Temperature Pressure (bar) Constr. rmsd 2.97390e+02 -4.76980e+01 1.96846e-04 DD step 115889999 load imb.: force 20.7% Step Time Lambda 115890000 2317800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12078e+03 1.18091e+04 1.82776e+01 6.53028e+01 -8.95276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39055e+04 -1.50799e+04 -1.23500e+05 3.06264e+04 -9.28731e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 -9.50228e+01 2.04982e-04 DD step 115894999 load imb.: force 20.8% Step Time Lambda 115895000 2317900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95169e+03 1.18549e+04 2.34346e+01 8.24199e+01 -8.91741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41520e+04 -1.49008e+04 -1.23314e+05 3.06737e+04 -9.26408e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 3.05591e+01 1.88471e-04 DD step 115899999 load imb.: force 29.1% Step Time Lambda 115900000 2318000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00754e+03 1.17216e+04 8.37786e+00 6.99083e+01 -8.94822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40009e+04 -1.49537e+04 -1.23630e+05 3.06695e+04 -9.29600e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 1.62091e+01 1.93419e-04 DD step 115904999 load imb.: force 24.0% Step Time Lambda 115905000 2318100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15019e+03 1.20355e+04 2.21657e+01 6.55155e+01 -8.89857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.52198e+04 -1.23670e+05 3.03092e+04 -9.33604e+04 Temperature Pressure (bar) Constr. rmsd 2.96851e+02 6.56764e+01 2.01008e-04 DD step 115909999 load imb.: force 22.2% Step Time Lambda 115910000 2318200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98507e+03 1.19159e+04 1.77276e+01 3.89122e+01 -8.95897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39125e+04 -1.49331e+04 -1.23478e+05 3.08270e+04 -9.26507e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 2.62494e+01 1.95618e-04 DD step 115914999 load imb.: force 23.5% Step Time Lambda 115915000 2318300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11968e+03 1.17795e+04 1.06595e+01 5.25474e+01 -8.92317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40831e+04 -1.50411e+04 -1.23394e+05 3.08675e+04 -9.25260e+04 Temperature Pressure (bar) Constr. rmsd 3.02320e+02 2.57650e+01 1.99633e-04 DD step 115919999 load imb.: force 26.9% Step Time Lambda 115920000 2318400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12697e+03 1.16878e+04 1.87300e+01 7.12087e+01 -8.94111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34551e+04 -1.49681e+04 -1.22930e+05 3.06013e+04 -9.23284e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 -4.89558e+01 1.97350e-04 DD step 115924999 load imb.: force 21.5% Step Time Lambda 115925000 2318500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22243e+03 1.19186e+04 2.48959e+01 6.67113e+01 -8.87643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44409e+04 -1.51009e+04 -1.23073e+05 3.08127e+04 -9.22607e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 8.44786e+01 1.97266e-04 DD step 115929999 load imb.: force 22.1% Step Time Lambda 115930000 2318600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94167e+03 1.16526e+04 1.16079e+01 6.64081e+01 -8.95552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37549e+04 -1.49741e+04 -1.23612e+05 3.10738e+04 -9.25381e+04 Temperature Pressure (bar) Constr. rmsd 3.04340e+02 -2.70522e+01 1.91152e-04 DD step 115934999 load imb.: force 24.0% Step Time Lambda 115935000 2318700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00664e+03 1.18090e+04 1.40111e+01 6.69944e+01 -8.92105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38233e+04 -1.50029e+04 -1.23140e+05 3.09193e+04 -9.22208e+04 Temperature Pressure (bar) Constr. rmsd 3.02827e+02 1.48998e+01 1.93631e-04 DD step 115939999 load imb.: force 23.1% Step Time Lambda 115940000 2318800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00812e+03 1.19889e+04 5.88801e+00 6.29189e+01 -8.93728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36697e+04 -1.50284e+04 -1.23005e+05 3.06065e+04 -9.23985e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 -1.20883e+02 2.01918e-04 DD step 115944999 load imb.: force 25.0% Step Time Lambda 115945000 2318900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99202e+03 1.17177e+04 1.40226e+01 5.56804e+01 -8.94833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35482e+04 -1.49214e+04 -1.23173e+05 3.03377e+04 -9.28358e+04 Temperature Pressure (bar) Constr. rmsd 2.97131e+02 -3.95754e+01 1.87826e-04 DD step 115949999 load imb.: force 20.7% Step Time Lambda 115950000 2319000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81215e+03 1.19771e+04 1.13910e+01 4.82924e+01 -8.96868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38482e+04 -1.50453e+04 -1.23731e+05 3.05299e+04 -9.32014e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 2.25205e+01 1.94304e-04 DD step 115954999 load imb.: force 24.3% Step Time Lambda 115955000 2319100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02248e+03 1.18346e+04 1.67938e+01 4.17242e+01 -8.99785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38031e+04 -1.50223e+04 -1.23888e+05 3.03453e+04 -9.35430e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 4.32341e+01 1.87062e-04 DD step 115959999 load imb.: force 24.8% Step Time Lambda 115960000 2319200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97216e+03 1.16107e+04 8.87628e+00 4.24377e+01 -8.90608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35355e+04 -1.48558e+04 -1.22818e+05 3.06499e+04 -9.21680e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 2.51198e+01 2.07968e-04 DD step 115964999 load imb.: force 21.0% Step Time Lambda 115965000 2319300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98155e+03 1.15756e+04 8.38848e+00 7.33904e+01 -8.93198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33900e+04 -1.48965e+04 -1.22967e+05 3.06610e+04 -9.23064e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 -9.41874e+00 1.94924e-04 DD step 115969999 load imb.: force 22.6% Step Time Lambda 115970000 2319400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91662e+03 1.20873e+04 1.47742e+01 6.50922e+01 -8.93643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35904e+04 -1.49611e+04 -1.22832e+05 3.10214e+04 -9.18107e+04 Temperature Pressure (bar) Constr. rmsd 3.03827e+02 -4.62016e+01 2.04594e-04 DD step 115974999 load imb.: force 20.5% Step Time Lambda 115975000 2319500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10478e+03 1.21285e+04 2.44295e+01 4.13269e+01 -8.95088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38519e+04 -1.49428e+04 -1.23004e+05 3.09633e+04 -9.20410e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 1.76634e+01 2.09357e-04 DD step 115979999 load imb.: force 22.0% Step Time Lambda 115980000 2319600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00969e+03 1.19124e+04 1.84520e+01 6.81437e+01 -8.91070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.51911e+04 -1.24138e+05 3.04350e+04 -9.37032e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -2.74230e+01 1.86152e-04 DD step 115984999 load imb.: force 22.2% Step Time Lambda 115985000 2319700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03384e+03 1.16982e+04 1.46169e+01 3.84553e+01 -8.93163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38285e+04 -1.49724e+04 -1.23332e+05 3.03411e+04 -9.29910e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 -2.72717e+00 1.92064e-04 DD step 115989999 load imb.: force 23.5% Step Time Lambda 115990000 2319800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04672e+03 1.20772e+04 1.60434e+01 5.44879e+01 -8.90304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40927e+04 -1.50270e+04 -1.22956e+05 3.07950e+04 -9.21606e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 3.03849e+01 1.90831e-04 DD step 115994999 load imb.: force 22.5% Step Time Lambda 115995000 2319900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97892e+03 1.18943e+04 1.74817e+01 7.10160e+01 -8.94908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35970e+04 -1.49105e+04 -1.23037e+05 3.06133e+04 -9.24233e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 -5.02142e+01 2.00137e-04 DD step 115999999 load imb.: force 22.7% Step Time Lambda 116000000 2320000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94864e+03 1.18971e+04 8.01548e+00 5.27740e+01 -8.91156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44486e+04 -1.50694e+04 -1.23727e+05 3.08491e+04 -9.28780e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 7.51505e+00 2.04865e-04 DD step 116004999 load imb.: force 23.3% Step Time Lambda 116005000 2320100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12119e+03 1.17309e+04 1.16798e+01 6.16029e+01 -8.88339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33274e+04 -1.48450e+04 -1.22081e+05 3.04142e+04 -9.16667e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 -5.47636e+01 2.02041e-04 DD step 116009999 load imb.: force 28.2% Step Time Lambda 116010000 2320200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99475e+03 1.20301e+04 1.34887e+01 5.08099e+01 -8.94811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37770e+04 -1.50294e+04 -1.23198e+05 3.09124e+04 -9.22860e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 -5.22194e+00 2.10742e-04 DD step 116014999 load imb.: force 22.6% Step Time Lambda 116015000 2320300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22376e+03 1.22713e+04 3.77240e+01 7.59394e+01 -8.89657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46733e+04 -1.52928e+04 -1.23323e+05 3.09287e+04 -9.23944e+04 Temperature Pressure (bar) Constr. rmsd 3.02919e+02 6.87112e-01 2.08540e-04 DD step 116019999 load imb.: force 22.1% Step Time Lambda 116020000 2320400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03056e+03 1.17907e+04 3.13979e+01 6.78985e+01 -8.98028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35399e+04 -1.49953e+04 -1.23417e+05 3.09893e+04 -9.24281e+04 Temperature Pressure (bar) Constr. rmsd 3.03512e+02 2.28990e+01 2.00598e-04 DD step 116024999 load imb.: force 22.9% Step Time Lambda 116025000 2320500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09596e+03 1.19537e+04 1.31825e+01 7.15901e+01 -8.91608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42473e+04 -1.51213e+04 -1.23395e+05 3.06794e+04 -9.27157e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 2.57931e+01 1.94898e-04 DD step 116029999 load imb.: force 26.0% Step Time Lambda 116030000 2320600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99567e+03 1.20183e+04 9.86379e+00 5.13739e+01 -8.93266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41123e+04 -1.50963e+04 -1.23460e+05 3.09735e+04 -9.24865e+04 Temperature Pressure (bar) Constr. rmsd 3.03358e+02 4.14221e+01 1.96009e-04 DD step 116034999 load imb.: force 23.1% Step Time Lambda 116035000 2320700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80226e+03 1.19489e+04 1.44020e+01 4.86426e+01 -8.91513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35893e+04 -1.49539e+04 -1.22880e+05 3.06410e+04 -9.22393e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 -1.40528e+02 1.92712e-04 DD step 116039999 load imb.: force 23.3% Step Time Lambda 116040000 2320800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12486e+03 1.17407e+04 2.31998e+01 5.52884e+01 -8.91654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32188e+04 -1.48359e+04 -1.22276e+05 3.06417e+04 -9.16343e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 2.30039e+01 1.90960e-04 DD step 116044999 load imb.: force 22.2% Step Time Lambda 116045000 2320900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03236e+03 1.18923e+04 1.24605e+01 5.44174e+01 -8.96061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34663e+04 -1.49796e+04 -1.23060e+05 3.06729e+04 -9.23875e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 -2.97899e+01 2.02432e-04 DD step 116049999 load imb.: force 24.2% Step Time Lambda 116050000 2321000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10199e+03 1.18583e+04 1.45186e+01 4.61075e+01 -8.99174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32188e+04 -1.49942e+04 -1.23109e+05 3.09192e+04 -9.21903e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 -3.74355e+00 2.10472e-04 DD step 116054999 load imb.: force 24.6% Step Time Lambda 116055000 2321100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10520e+03 1.18922e+04 1.50524e+01 4.74950e+01 -8.88909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37878e+04 -1.50710e+04 -1.22690e+05 3.06038e+04 -9.20860e+04 Temperature Pressure (bar) Constr. rmsd 2.99737e+02 -2.26371e+01 1.99303e-04 DD step 116059999 load imb.: force 26.9% Step Time Lambda 116060000 2321200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02075e+03 1.18384e+04 2.52356e+01 6.29944e+01 -8.92997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31334e+04 -1.49034e+04 -1.22389e+05 3.12469e+04 -9.11422e+04 Temperature Pressure (bar) Constr. rmsd 3.06035e+02 -4.74672e+00 2.10420e-04 DD step 116064999 load imb.: force 19.6% Step Time Lambda 116065000 2321300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24265e+03 1.20087e+04 9.69656e+00 6.55565e+01 -8.91408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40481e+04 -1.50942e+04 -1.22956e+05 3.12317e+04 -9.17247e+04 Temperature Pressure (bar) Constr. rmsd 3.05887e+02 -3.12758e+01 2.10612e-04 DD step 116069999 load imb.: force 21.2% Step Time Lambda 116070000 2321400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11562e+03 1.17085e+04 2.06560e+01 6.54551e+01 -8.91491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33484e+04 -1.49163e+04 -1.22503e+05 3.08077e+04 -9.16958e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 2.54015e+01 1.93145e-04 DD step 116074999 load imb.: force 27.6% Step Time Lambda 116075000 2321500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08834e+03 1.19693e+04 1.91070e+01 5.64363e+01 -8.90705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41355e+04 -1.50543e+04 -1.23127e+05 3.08208e+04 -9.23063e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 1.22341e+02 2.06775e-04 DD step 116079999 load imb.: force 27.7% Step Time Lambda 116080000 2321600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87790e+03 1.19993e+04 2.15940e+01 7.40131e+01 -8.91419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40002e+04 -1.49457e+04 -1.23115e+05 3.01764e+04 -9.29387e+04 Temperature Pressure (bar) Constr. rmsd 2.95551e+02 6.65198e+00 1.91492e-04 DD step 116084999 load imb.: force 21.8% Step Time Lambda 116085000 2321700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98931e+03 1.17854e+04 1.68555e+01 5.22865e+01 -8.91271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40134e+04 -1.50926e+04 -1.23389e+05 3.07302e+04 -9.26590e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 4.17618e+01 1.95335e-04 DD step 116089999 load imb.: force 20.1% Step Time Lambda 116090000 2321800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11409e+03 1.21385e+04 2.22353e+01 6.39057e+01 -8.94736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.50817e+04 -1.23382e+05 3.08657e+04 -9.25161e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 6.59214e+01 1.90138e-04 DD step 116094999 load imb.: force 24.2% Step Time Lambda 116095000 2321900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19568e+03 1.19290e+04 9.79937e+00 5.06012e+01 -8.91081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35130e+04 -1.50972e+04 -1.22533e+05 3.03209e+04 -9.22122e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 -8.95790e+00 2.02915e-04 DD step 116099999 load imb.: force 23.4% Step Time Lambda 116100000 2322000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09531e+03 1.19877e+04 1.68278e+01 5.06011e+01 -8.90610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38726e+04 -1.51410e+04 -1.22924e+05 3.07658e+04 -9.21582e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 -1.01344e+02 2.01920e-04 DD step 116104999 load imb.: force 23.1% Step Time Lambda 116105000 2322100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98889e+03 1.17540e+04 1.84068e+01 5.96976e+01 -8.91429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.49537e+04 -1.23068e+05 3.04364e+04 -9.26316e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 -3.25217e+01 2.11299e-04 DD step 116109999 load imb.: force 24.2% Step Time Lambda 116110000 2322200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07225e+03 1.17407e+04 1.37397e+01 5.55999e+01 -8.89602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39370e+04 -1.50412e+04 -1.23056e+05 3.09638e+04 -9.20923e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 -2.94656e+01 2.00195e-04 DD step 116114999 load imb.: force 26.5% Step Time Lambda 116115000 2322300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88010e+03 1.19543e+04 1.45422e+01 6.58016e+01 -8.94295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41159e+04 -1.51016e+04 -1.23732e+05 3.07419e+04 -9.29903e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 -4.57974e+00 2.05537e-04 DD step 116119999 load imb.: force 24.8% Step Time Lambda 116120000 2322400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23188e+03 1.20210e+04 5.92122e+00 7.08348e+01 -8.92394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38552e+04 -1.49884e+04 -1.22753e+05 3.05882e+04 -9.21653e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -6.25172e+01 1.93363e-04 DD step 116124999 load imb.: force 22.8% Step Time Lambda 116125000 2322500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05845e+03 1.17974e+04 1.58684e+01 5.58477e+01 -9.00461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36664e+04 -1.49579e+04 -1.23743e+05 3.07668e+04 -9.29759e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 -1.11591e+01 1.89200e-04 DD step 116129999 load imb.: force 20.3% Step Time Lambda 116130000 2322600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92082e+03 1.19868e+04 2.64268e+01 8.07077e+01 -8.89984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40435e+04 -1.50289e+04 -1.23056e+05 3.04501e+04 -9.26059e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 -4.93199e+01 1.95475e-04 DD step 116134999 load imb.: force 28.5% Step Time Lambda 116135000 2322700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04249e+03 1.19213e+04 2.86638e+01 5.95752e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45461e+04 -1.51184e+04 -1.23755e+05 3.05018e+04 -9.32528e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 -1.10594e+02 2.02944e-04 DD step 116139999 load imb.: force 23.4% Step Time Lambda 116140000 2322800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92165e+03 1.18592e+04 1.17581e+01 6.01616e+01 -8.94667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35985e+04 -1.50509e+04 -1.23263e+05 3.06970e+04 -9.25662e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 -2.98947e+01 2.06568e-04 DD step 116144999 load imb.: force 23.0% Step Time Lambda 116145000 2322900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91165e+03 1.20215e+04 2.59423e+01 5.26227e+01 -8.95005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38013e+04 -1.49703e+04 -1.23260e+05 3.06363e+04 -9.26240e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 4.91921e+01 1.98582e-04 DD step 116149999 load imb.: force 18.8% Step Time Lambda 116150000 2323000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24211e+03 1.17417e+04 2.32997e+01 6.55625e+01 -8.91832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36799e+04 -1.49631e+04 -1.22754e+05 3.10040e+04 -9.17495e+04 Temperature Pressure (bar) Constr. rmsd 3.03656e+02 6.20672e+01 2.01549e-04 DD step 116154999 load imb.: force 19.7% Step Time Lambda 116155000 2323100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00900e+03 1.19101e+04 1.65906e+01 6.65496e+01 -8.97477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37101e+04 -1.50329e+04 -1.23488e+05 3.02805e+04 -9.32078e+04 Temperature Pressure (bar) Constr. rmsd 2.96571e+02 -3.61295e+01 1.97617e-04 DD step 116159999 load imb.: force 20.6% Step Time Lambda 116160000 2323200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01963e+03 1.18813e+04 2.55878e+01 5.20769e+01 -8.91579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41049e+04 -1.51069e+04 -1.23391e+05 3.10400e+04 -9.23511e+04 Temperature Pressure (bar) Constr. rmsd 3.04009e+02 -9.98136e+01 1.98401e-04 DD step 116164999 load imb.: force 29.1% Step Time Lambda 116165000 2323300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05811e+03 1.18753e+04 1.33604e+01 5.21463e+01 -8.88251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42652e+04 -1.51188e+04 -1.23210e+05 3.04273e+04 -9.27829e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -1.01619e+02 1.94935e-04 DD step 116169999 load imb.: force 20.5% Step Time Lambda 116170000 2323400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01892e+03 1.19186e+04 2.24578e+01 4.59147e+01 -8.94846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33172e+04 -1.49398e+04 -1.22736e+05 3.10320e+04 -9.17037e+04 Temperature Pressure (bar) Constr. rmsd 3.03931e+02 1.84372e+01 2.03539e-04 DD step 116174999 load imb.: force 26.1% Step Time Lambda 116175000 2323500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98032e+03 1.19141e+04 3.04738e+01 6.77371e+01 -8.95562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40914e+04 -1.50186e+04 -1.23674e+05 3.04404e+04 -9.32332e+04 Temperature Pressure (bar) Constr. rmsd 2.98137e+02 1.36381e+02 1.81757e-04 DD step 116179999 load imb.: force 22.1% Step Time Lambda 116180000 2323600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23484e+03 1.19544e+04 1.00850e+01 5.92206e+01 -8.89292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37128e+04 -1.49849e+04 -1.22368e+05 3.07353e+04 -9.16331e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -1.21157e+01 1.97111e-04 DD step 116184999 load imb.: force 22.2% Step Time Lambda 116185000 2323700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91376e+03 1.18737e+04 1.58621e+01 7.23007e+01 -8.89759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42985e+04 -1.50142e+04 -1.23413e+05 3.08504e+04 -9.25626e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 5.63853e+01 2.05998e-04 DD step 116189999 load imb.: force 20.5% Step Time Lambda 116190000 2323800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20235e+03 1.17558e+04 1.92609e+01 6.10932e+01 -8.92863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35028e+04 -1.50158e+04 -1.22766e+05 3.10483e+04 -9.17181e+04 Temperature Pressure (bar) Constr. rmsd 3.04091e+02 5.90686e+01 1.92898e-04 DD step 116194999 load imb.: force 23.3% Step Time Lambda 116195000 2323900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02460e+03 1.17791e+04 1.84592e+01 6.37236e+01 -8.91389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35439e+04 -1.49253e+04 -1.22722e+05 3.06068e+04 -9.21156e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 -2.36471e+01 1.88057e-04 Writing checkpoint, step 116197450 at Sat Apr 4 16:54:02 2015 DD step 116199999 load imb.: force 21.6% Step Time Lambda 116200000 2324000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88323e+03 1.18066e+04 5.92425e+00 9.60808e+01 -8.89677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37650e+04 -1.49922e+04 -1.22933e+05 3.03921e+04 -9.25410e+04 Temperature Pressure (bar) Constr. rmsd 2.97663e+02 2.62677e+01 2.01319e-04 DD step 116204999 load imb.: force 23.8% Step Time Lambda 116205000 2324100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00619e+03 1.17283e+04 1.59412e+01 6.47146e+01 -8.90941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39502e+04 -1.50856e+04 -1.23315e+05 3.09032e+04 -9.24115e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 -7.58359e+01 1.99236e-04 DD step 116209999 load imb.: force 28.4% Step Time Lambda 116210000 2324200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00535e+03 1.19777e+04 2.58741e+01 5.84241e+01 -8.93807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34600e+04 -1.49059e+04 -1.22679e+05 3.08247e+04 -9.18545e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 -4.78484e+01 1.92301e-04 DD step 116214999 load imb.: force 23.9% Step Time Lambda 116215000 2324300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04967e+03 1.18529e+04 7.52467e+00 4.53583e+01 -8.90021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40030e+04 -1.49596e+04 -1.23009e+05 3.05939e+04 -9.24152e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -2.75790e+01 1.92991e-04 DD step 116219999 load imb.: force 23.6% Step Time Lambda 116220000 2324400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93075e+03 1.20586e+04 1.16133e+01 4.95960e+01 -8.88499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37006e+04 -1.49747e+04 -1.22475e+05 3.07068e+04 -9.17678e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 -5.89628e+01 2.06630e-04 DD step 116224999 load imb.: force 25.1% Step Time Lambda 116225000 2324500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07534e+03 1.19274e+04 1.93264e+01 6.48849e+01 -8.92705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44708e+04 -1.51050e+04 -1.23759e+05 3.07356e+04 -9.30237e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -1.22935e+02 2.01706e-04 DD step 116229999 load imb.: force 24.8% Step Time Lambda 116230000 2324600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91787e+03 1.16197e+04 9.14569e+00 6.89478e+01 -8.92695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30944e+04 -1.48485e+04 -1.22597e+05 3.03981e+04 -9.21987e+04 Temperature Pressure (bar) Constr. rmsd 2.97722e+02 -1.46390e+01 2.03134e-04 DD step 116234999 load imb.: force 22.2% Step Time Lambda 116235000 2324700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95594e+03 1.18625e+04 2.23516e+01 8.82642e+01 -8.90957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40431e+04 -1.50983e+04 -1.23308e+05 3.00865e+04 -9.32216e+04 Temperature Pressure (bar) Constr. rmsd 2.94671e+02 -3.75168e+01 1.92389e-04 DD step 116239999 load imb.: force 23.1% Step Time Lambda 116240000 2324800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91181e+03 1.17179e+04 2.69508e+01 6.33692e+01 -8.95145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29923e+04 -1.48824e+04 -1.22669e+05 3.07177e+04 -9.19514e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 1.89508e+01 1.97502e-04 DD step 116244999 load imb.: force 23.9% Step Time Lambda 116245000 2324900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09024e+03 1.19502e+04 1.25283e+01 6.93051e+01 -8.90206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40740e+04 -1.49760e+04 -1.22948e+05 3.05090e+04 -9.24393e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 -4.09079e+01 1.85665e-04 DD step 116249999 load imb.: force 21.5% Step Time Lambda 116250000 2325000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21211e+03 1.19910e+04 1.88426e+01 7.91039e+01 -8.89437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39081e+04 -1.52645e+04 -1.22815e+05 3.06853e+04 -9.21300e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -7.80405e+01 1.99579e-04 DD step 116254999 load imb.: force 22.6% Step Time Lambda 116255000 2325100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06481e+03 1.19136e+04 1.08506e+01 4.96752e+01 -8.94134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41426e+04 -1.50500e+04 -1.23567e+05 3.05671e+04 -9.30000e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 3.24623e+01 2.03480e-04 DD step 116259999 load imb.: force 19.4% Step Time Lambda 116260000 2325200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16735e+03 1.18183e+04 7.21165e+00 6.36852e+01 -8.91006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47270e+04 -1.50520e+04 -1.23823e+05 3.06360e+04 -9.31871e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 9.70338e+01 2.08028e-04 DD step 116264999 load imb.: force 23.8% Step Time Lambda 116265000 2325300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00227e+03 1.19421e+04 1.92906e+01 5.57328e+01 -8.87868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43049e+04 -1.49629e+04 -1.23035e+05 3.07107e+04 -9.23246e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 1.77427e+01 2.05583e-04 DD step 116269999 load imb.: force 25.8% Step Time Lambda 116270000 2325400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98256e+03 1.20329e+04 2.33490e+01 5.07522e+01 -8.87097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48760e+04 -1.51274e+04 -1.23624e+05 3.05021e+04 -9.31215e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -5.13584e+01 1.92653e-04 DD step 116274999 load imb.: force 22.7% Step Time Lambda 116275000 2325500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90563e+03 1.20609e+04 1.80829e+01 5.84650e+01 -8.90838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45721e+04 -1.52222e+04 -1.23835e+05 3.00385e+04 -9.37966e+04 Temperature Pressure (bar) Constr. rmsd 2.94200e+02 -6.76351e+01 1.95204e-04 DD step 116279999 load imb.: force 24.8% Step Time Lambda 116280000 2325600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04464e+03 1.18105e+04 1.70908e+01 4.84232e+01 -8.94058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35325e+04 -1.49550e+04 -1.22973e+05 3.06432e+04 -9.23294e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 5.14454e+01 1.98324e-04 DD step 116284999 load imb.: force 21.9% Step Time Lambda 116285000 2325700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96881e+03 1.19068e+04 2.33081e+01 4.78937e+01 -8.96232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38836e+04 -1.50314e+04 -1.23591e+05 3.06930e+04 -9.28982e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -1.08003e+01 1.97512e-04 DD step 116289999 load imb.: force 22.7% Step Time Lambda 116290000 2325800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04848e+03 1.18863e+04 2.73446e+01 6.63408e+01 -8.94688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42679e+04 -1.51314e+04 -1.23840e+05 3.10112e+04 -9.28283e+04 Temperature Pressure (bar) Constr. rmsd 3.03727e+02 4.18997e+01 2.02038e-04 DD step 116294999 load imb.: force 23.1% Step Time Lambda 116295000 2325900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04086e+03 1.20783e+04 9.09205e+00 6.03664e+01 -8.92026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41696e+04 -1.50626e+04 -1.23246e+05 3.05642e+04 -9.26818e+04 Temperature Pressure (bar) Constr. rmsd 2.99349e+02 -7.82410e+01 1.90782e-04 DD step 116299999 load imb.: force 25.1% Step Time Lambda 116300000 2326000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10425e+03 1.18303e+04 2.71812e+01 7.44335e+01 -8.91207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40608e+04 -1.49032e+04 -1.23049e+05 3.06164e+04 -9.24322e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 -4.28679e+01 2.07456e-04 DD step 116304999 load imb.: force 26.9% Step Time Lambda 116305000 2326100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86162e+03 1.18187e+04 1.50950e+01 6.94165e+01 -8.92884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35293e+04 -1.49907e+04 -1.23044e+05 3.05039e+04 -9.25398e+04 Temperature Pressure (bar) Constr. rmsd 2.98758e+02 -1.22166e+01 1.94414e-04 DD step 116309999 load imb.: force 19.6% Step Time Lambda 116310000 2326200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17466e+03 1.19758e+04 1.08517e+01 4.49951e+01 -8.91401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35302e+04 -1.49398e+04 -1.22404e+05 3.09568e+04 -9.14470e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 5.06755e+00 1.93500e-04 DD step 116314999 load imb.: force 25.4% Step Time Lambda 116315000 2326300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86906e+03 1.19880e+04 1.26121e+01 7.10199e+01 -8.89465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41355e+04 -1.49696e+04 -1.23111e+05 3.06861e+04 -9.24248e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 1.89822e+01 2.02785e-04 DD step 116319999 load imb.: force 23.3% Step Time Lambda 116320000 2326400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98625e+03 1.19062e+04 6.08904e+00 7.30005e+01 -8.89070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.51339e+04 -1.23695e+05 3.05629e+04 -9.31317e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 3.35635e+00 2.01566e-04 DD step 116324999 load imb.: force 21.7% Step Time Lambda 116325000 2326500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89159e+03 1.18686e+04 1.96519e+01 5.93029e+01 -8.93810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42167e+04 -1.49442e+04 -1.23703e+05 3.04342e+04 -9.32686e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 -1.31124e+01 1.87299e-04 DD step 116329999 load imb.: force 21.2% Step Time Lambda 116330000 2326600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18430e+03 1.20295e+04 1.40729e+01 8.26448e+01 -8.91582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43558e+04 -1.52695e+04 -1.23473e+05 3.11710e+04 -9.23020e+04 Temperature Pressure (bar) Constr. rmsd 3.05292e+02 1.34809e+02 2.00827e-04 DD step 116334999 load imb.: force 20.9% Step Time Lambda 116335000 2326700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05578e+03 1.18519e+04 1.17990e+01 5.23396e+01 -8.95531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40516e+04 -1.49414e+04 -1.23574e+05 3.07211e+04 -9.28531e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 -1.65940e+01 1.93122e-04 DD step 116339999 load imb.: force 21.2% Step Time Lambda 116340000 2326800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83773e+03 1.18016e+04 1.22458e+01 6.94576e+01 -8.90108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37117e+04 -1.49229e+04 -1.22924e+05 3.12576e+04 -9.16668e+04 Temperature Pressure (bar) Constr. rmsd 3.06141e+02 4.71620e+01 2.03077e-04 DD step 116344999 load imb.: force 23.1% Step Time Lambda 116345000 2326900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85062e+03 1.19193e+04 1.20316e+01 7.22725e+01 -8.85611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41488e+04 -1.50983e+04 -1.22954e+05 3.05374e+04 -9.24165e+04 Temperature Pressure (bar) Constr. rmsd 2.99087e+02 -1.30984e+01 1.96770e-04 DD step 116349999 load imb.: force 20.4% Step Time Lambda 116350000 2327000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04738e+03 1.18757e+04 1.17266e+01 8.53658e+01 -8.93051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39955e+04 -1.50826e+04 -1.23363e+05 3.08987e+04 -9.24643e+04 Temperature Pressure (bar) Constr. rmsd 3.02626e+02 -8.90127e+01 2.04876e-04 DD step 116354999 load imb.: force 21.6% Step Time Lambda 116355000 2327100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16141e+03 1.19668e+04 1.29974e+01 5.15053e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44055e+04 -1.50080e+04 -1.23501e+05 3.08302e+04 -9.26706e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 1.14557e+01 2.16240e-04 DD step 116359999 load imb.: force 25.6% Step Time Lambda 116360000 2327200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97997e+03 1.19141e+04 2.28794e+01 5.83602e+01 -8.91963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39845e+04 -1.49989e+04 -1.23204e+05 3.01353e+04 -9.30691e+04 Temperature Pressure (bar) Constr. rmsd 2.95148e+02 9.22033e+01 1.96847e-04 DD step 116364999 load imb.: force 21.0% Step Time Lambda 116365000 2327300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14589e+03 1.18343e+04 1.18594e+01 4.88272e+01 -8.94016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40760e+04 -1.50569e+04 -1.23494e+05 3.10586e+04 -9.24351e+04 Temperature Pressure (bar) Constr. rmsd 3.04191e+02 -5.70636e+01 1.88385e-04 DD step 116369999 load imb.: force 23.0% Step Time Lambda 116370000 2327400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04102e+03 1.19489e+04 9.34815e+00 4.84731e+01 -8.94746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37524e+04 -1.49938e+04 -1.23173e+05 3.04789e+04 -9.26942e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 -5.87616e+01 2.00877e-04 DD step 116374999 load imb.: force 22.1% Step Time Lambda 116375000 2327500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09256e+03 1.17999e+04 1.42740e+01 7.32551e+01 -8.88380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41158e+04 -1.50507e+04 -1.23025e+05 3.05351e+04 -9.24895e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 5.59695e+01 2.01984e-04 DD step 116379999 load imb.: force 25.6% Step Time Lambda 116380000 2327600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02957e+03 1.18593e+04 9.28076e+00 4.87370e+01 -8.93992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42532e+04 -1.49112e+04 -1.23617e+05 3.05309e+04 -9.30859e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 -2.50022e+01 1.92425e-04 DD step 116384999 load imb.: force 18.6% Step Time Lambda 116385000 2327700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04390e+03 1.19491e+04 2.17582e+01 5.52394e+01 -8.93101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35756e+04 -1.49371e+04 -1.22753e+05 3.03481e+04 -9.24047e+04 Temperature Pressure (bar) Constr. rmsd 2.97233e+02 -3.21795e+01 1.93371e-04 DD step 116389999 load imb.: force 23.6% Step Time Lambda 116390000 2327800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08295e+03 1.18295e+04 2.25556e+01 4.63976e+01 -8.91181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40688e+04 -1.49849e+04 -1.23190e+05 3.08254e+04 -9.23650e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 4.02239e+00 2.03887e-04 DD step 116394999 load imb.: force 22.5% Step Time Lambda 116395000 2327900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19956e+03 1.18611e+04 1.82868e+01 4.71454e+01 -8.96958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41320e+04 -1.51010e+04 -1.23803e+05 3.09880e+04 -9.28147e+04 Temperature Pressure (bar) Constr. rmsd 3.03500e+02 -1.17916e+00 1.99561e-04 DD step 116399999 load imb.: force 25.7% Step Time Lambda 116400000 2328000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82541e+03 1.19868e+04 3.07779e+01 8.78817e+01 -8.94644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38412e+04 -1.49841e+04 -1.23359e+05 3.10093e+04 -9.23496e+04 Temperature Pressure (bar) Constr. rmsd 3.03708e+02 3.65413e+01 2.00899e-04 DD step 116404999 load imb.: force 30.4% Step Time Lambda 116405000 2328100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00004e+03 1.18334e+04 2.49162e+01 5.28230e+01 -8.95854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31493e+04 -1.51162e+04 -1.22940e+05 3.07974e+04 -9.21423e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 -1.41281e+02 2.06532e-04 DD step 116409999 load imb.: force 23.1% Step Time Lambda 116410000 2328200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83278e+03 1.18842e+04 2.39601e+01 6.20905e+01 -8.89413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39463e+04 -1.49323e+04 -1.23017e+05 3.03582e+04 -9.26587e+04 Temperature Pressure (bar) Constr. rmsd 2.97331e+02 7.65425e+01 2.00911e-04 DD step 116414999 load imb.: force 19.9% Step Time Lambda 116415000 2328300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95419e+03 1.19364e+04 3.31755e+01 4.63334e+01 -8.93238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.50775e+04 -1.23862e+05 3.02885e+04 -9.35733e+04 Temperature Pressure (bar) Constr. rmsd 2.96649e+02 4.63022e+01 1.91279e-04 DD step 116419999 load imb.: force 22.7% Step Time Lambda 116420000 2328400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07268e+03 1.21701e+04 4.33349e+01 4.86896e+01 -8.90923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45165e+04 -1.51554e+04 -1.23429e+05 3.01849e+04 -9.32445e+04 Temperature Pressure (bar) Constr. rmsd 2.95634e+02 1.60705e+01 1.99857e-04 DD step 116424999 load imb.: force 23.8% Step Time Lambda 116425000 2328500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02009e+03 1.18892e+04 3.50574e+01 5.46267e+01 -8.91544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36153e+04 -1.48847e+04 -1.22655e+05 3.07709e+04 -9.18845e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 7.57310e+00 1.97890e-04 DD step 116429999 load imb.: force 24.7% Step Time Lambda 116430000 2328600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84076e+03 1.19297e+04 2.59035e+01 4.73858e+01 -8.90848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35945e+04 -1.50208e+04 -1.22856e+05 3.04067e+04 -9.24496e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 3.58637e+01 1.86073e-04 DD step 116434999 load imb.: force 22.6% Step Time Lambda 116435000 2328700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05475e+03 1.20564e+04 2.98725e+01 5.11025e+01 -8.95375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34052e+04 -1.50840e+04 -1.22835e+05 3.03261e+04 -9.25085e+04 Temperature Pressure (bar) Constr. rmsd 2.97017e+02 2.69996e+00 1.88337e-04 DD step 116439999 load imb.: force 20.8% Step Time Lambda 116440000 2328800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00588e+03 1.21060e+04 2.36532e+01 6.79651e+01 -8.96598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35302e+04 -1.49746e+04 -1.22961e+05 3.06923e+04 -9.22688e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -3.55769e+01 1.97977e-04 DD step 116444999 load imb.: force 22.3% Step Time Lambda 116445000 2328900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99374e+03 1.19045e+04 3.29198e+01 9.22141e+01 -8.88553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38874e+04 -1.50753e+04 -1.22795e+05 3.06560e+04 -9.21386e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 4.60936e+01 1.95623e-04 DD step 116449999 load imb.: force 21.7% Step Time Lambda 116450000 2329000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04205e+03 1.17062e+04 2.97785e+01 5.67465e+01 -8.95128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38764e+04 -1.49697e+04 -1.23524e+05 3.06836e+04 -9.28406e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 2.67461e+01 1.98279e-04 DD step 116454999 load imb.: force 21.6% Step Time Lambda 116455000 2329100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15249e+03 1.20630e+04 1.74839e+01 5.43976e+01 -8.93533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40629e+04 -1.51784e+04 -1.23307e+05 3.04983e+04 -9.28089e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 -2.59971e+01 1.89016e-04 DD step 116459999 load imb.: force 25.4% Step Time Lambda 116460000 2329200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05018e+03 1.20140e+04 1.95439e+01 7.04791e+01 -8.94605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37685e+04 -1.50245e+04 -1.23099e+05 3.11059e+04 -9.19933e+04 Temperature Pressure (bar) Constr. rmsd 3.04655e+02 -1.67985e+01 1.94273e-04 DD step 116464999 load imb.: force 21.5% Step Time Lambda 116465000 2329300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96547e+03 1.17413e+04 1.85042e+01 7.17198e+01 -8.96988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36099e+04 -1.49255e+04 -1.23437e+05 3.09821e+04 -9.24551e+04 Temperature Pressure (bar) Constr. rmsd 3.03442e+02 8.41486e+00 2.10419e-04 DD step 116469999 load imb.: force 24.0% Step Time Lambda 116470000 2329400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28225e+03 1.19417e+04 1.86603e+01 7.71697e+01 -8.90070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39021e+04 -1.50252e+04 -1.22615e+05 3.07056e+04 -9.19090e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 5.22245e-02 1.99456e-04 DD step 116474999 load imb.: force 19.2% Step Time Lambda 116475000 2329500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99503e+03 1.17667e+04 2.40433e+01 5.30270e+01 -8.90479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37708e+04 -1.48857e+04 -1.22866e+05 3.10715e+04 -9.17940e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 7.32018e+01 2.04869e-04 DD step 116479999 load imb.: force 21.9% Step Time Lambda 116480000 2329600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03551e+03 1.18286e+04 2.46325e+01 5.63347e+01 -8.98185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34859e+04 -1.49603e+04 -1.23320e+05 3.03716e+04 -9.29480e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 3.36756e+01 1.83455e-04 DD step 116484999 load imb.: force 20.8% Step Time Lambda 116485000 2329700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20459e+03 1.17068e+04 1.76704e+01 6.00531e+01 -8.90848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32836e+04 -1.50325e+04 -1.22412e+05 3.09626e+04 -9.14492e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 -5.81917e+01 1.97926e-04 DD step 116489999 load imb.: force 22.7% Step Time Lambda 116490000 2329800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19336e+03 1.19934e+04 8.85441e+00 6.18860e+01 -8.89849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.51946e+04 -1.23141e+05 3.06901e+04 -9.24511e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 5.67396e+01 1.97758e-04 DD step 116494999 load imb.: force 17.7% Step Time Lambda 116495000 2329900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98906e+03 1.17002e+04 2.20084e+01 7.21170e+01 -8.91181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38789e+04 -1.49183e+04 -1.23132e+05 3.04160e+04 -9.27159e+04 Temperature Pressure (bar) Constr. rmsd 2.97898e+02 -7.73304e+01 1.93222e-04 DD step 116499999 load imb.: force 24.3% Step Time Lambda 116500000 2330000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08101e+03 1.19970e+04 1.83877e+01 5.30196e+01 -8.90137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37025e+04 -1.50280e+04 -1.22595e+05 3.04703e+04 -9.21244e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 -2.98630e+01 1.88152e-04 DD step 116504999 load imb.: force 25.3% Step Time Lambda 116505000 2330100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87835e+03 1.18008e+04 1.09100e+01 4.75457e+01 -8.88006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36677e+04 -1.48676e+04 -1.22598e+05 3.06115e+04 -9.19868e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 2.95263e+01 2.00398e-04 DD step 116509999 load imb.: force 22.5% Step Time Lambda 116510000 2330200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22968e+03 1.18529e+04 1.46223e+01 6.04438e+01 -8.93078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45968e+04 -1.51399e+04 -1.23887e+05 3.07423e+04 -9.31445e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 -7.24045e+01 1.93439e-04 DD step 116514999 load imb.: force 22.2% Step Time Lambda 116515000 2330300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99347e+03 1.17769e+04 1.73561e+01 8.08236e+01 -8.88142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43944e+04 -1.48876e+04 -1.23228e+05 3.09211e+04 -9.23066e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 6.19429e+01 1.99009e-04 DD step 116519999 load imb.: force 23.0% Step Time Lambda 116520000 2330400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30232e+03 1.20955e+04 1.46610e+01 3.95850e+01 -8.96972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40807e+04 -1.51091e+04 -1.23435e+05 3.05172e+04 -9.29177e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 5.28395e+01 2.05922e-04 DD step 116524999 load imb.: force 28.3% Step Time Lambda 116525000 2330500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10452e+03 1.19187e+04 2.03677e+01 7.97911e+01 -8.92661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41128e+04 -1.50371e+04 -1.23293e+05 3.03101e+04 -9.29826e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 -2.56795e+01 2.00516e-04 DD step 116529999 load imb.: force 22.1% Step Time Lambda 116530000 2330600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87257e+03 1.19993e+04 3.42969e+01 6.29256e+01 -8.91856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38579e+04 -1.49906e+04 -1.23065e+05 3.04277e+04 -9.26373e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 3.89520e+01 1.92658e-04 DD step 116534999 load imb.: force 22.2% Step Time Lambda 116535000 2330700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92337e+03 1.19067e+04 1.52976e+01 6.03488e+01 -8.92281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38158e+04 -1.50557e+04 -1.23194e+05 3.05518e+04 -9.26421e+04 Temperature Pressure (bar) Constr. rmsd 2.99228e+02 8.12759e-01 1.93816e-04 DD step 116539999 load imb.: force 22.4% Step Time Lambda 116540000 2330800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06356e+03 1.19061e+04 1.46026e+01 3.98951e+01 -8.88789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37920e+04 -1.50328e+04 -1.22680e+05 3.10247e+04 -9.16549e+04 Temperature Pressure (bar) Constr. rmsd 3.03859e+02 -4.84081e+01 1.94852e-04 DD step 116544999 load imb.: force 23.1% Step Time Lambda 116545000 2330900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01954e+03 1.18170e+04 1.42908e+01 4.83384e+01 -8.82238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41813e+04 -1.50274e+04 -1.22533e+05 3.04079e+04 -9.21253e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 9.22097e+01 1.93810e-04 DD step 116549999 load imb.: force 19.2% Step Time Lambda 116550000 2331000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03203e+03 1.20870e+04 1.05618e+01 5.24083e+01 -8.92363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46136e+04 -1.51029e+04 -1.23771e+05 3.09756e+04 -9.27953e+04 Temperature Pressure (bar) Constr. rmsd 3.03378e+02 3.63323e+01 2.07820e-04 DD step 116554999 load imb.: force 26.1% Step Time Lambda 116555000 2331100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78003e+03 1.17635e+04 1.73018e+01 6.00198e+01 -8.87577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39847e+04 -1.50436e+04 -1.23165e+05 3.09073e+04 -9.22578e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 -6.50688e+01 2.11791e-04 DD step 116559999 load imb.: force 25.6% Step Time Lambda 116560000 2331200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99459e+03 1.22062e+04 3.06813e+01 7.80742e+01 -8.92016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41262e+04 -1.50537e+04 -1.23072e+05 3.03676e+04 -9.27043e+04 Temperature Pressure (bar) Constr. rmsd 2.97424e+02 3.77478e+00 2.05890e-04 DD step 116564999 load imb.: force 20.2% Step Time Lambda 116565000 2331300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15170e+03 1.21179e+04 1.86979e+01 5.90773e+01 -8.86585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39076e+04 -1.51360e+04 -1.22355e+05 3.13347e+04 -9.10201e+04 Temperature Pressure (bar) Constr. rmsd 3.06895e+02 -1.00022e+01 1.96462e-04 DD step 116569999 load imb.: force 23.6% Step Time Lambda 116570000 2331400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05811e+03 1.19604e+04 2.70276e+01 4.88071e+01 -8.94535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37422e+04 -1.50695e+04 -1.23171e+05 3.10321e+04 -9.21389e+04 Temperature Pressure (bar) Constr. rmsd 3.03932e+02 -8.35842e+01 2.02037e-04 DD step 116574999 load imb.: force 23.8% Step Time Lambda 116575000 2331500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15851e+03 1.18719e+04 1.86604e+01 9.21893e+01 -8.92750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36841e+04 -1.50509e+04 -1.22869e+05 3.07422e+04 -9.21265e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 -1.93297e+01 1.91809e-04 DD step 116579999 load imb.: force 24.1% Step Time Lambda 116580000 2331600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01704e+03 1.20641e+04 1.76731e+01 7.14905e+01 -8.94163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42018e+04 -1.51405e+04 -1.23588e+05 3.09198e+04 -9.26685e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 6.76830e+01 2.07279e-04 DD step 116584999 load imb.: force 21.0% Step Time Lambda 116585000 2331700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24879e+03 1.19717e+04 3.06582e+01 4.14873e+01 -8.96934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36331e+04 -1.51569e+04 -1.23191e+05 3.00293e+04 -9.31613e+04 Temperature Pressure (bar) Constr. rmsd 2.94110e+02 -8.39634e+00 1.84807e-04 DD step 116589999 load imb.: force 21.9% Step Time Lambda 116590000 2331800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14364e+03 1.19422e+04 2.48118e+01 6.43455e+01 -8.87896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41094e+04 -1.50249e+04 -1.22749e+05 3.03457e+04 -9.24033e+04 Temperature Pressure (bar) Constr. rmsd 2.97209e+02 1.23775e+02 1.96736e-04 DD step 116594999 load imb.: force 23.8% Step Time Lambda 116595000 2331900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10449e+03 1.19873e+04 1.24981e+01 5.11938e+01 -8.90981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39475e+04 -1.50314e+04 -1.22921e+05 3.06967e+04 -9.22248e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 1.39132e+01 1.91099e-04 DD step 116599999 load imb.: force 19.9% Step Time Lambda 116600000 2332000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20870e+03 1.16932e+04 1.11759e+01 6.22221e+01 -8.93881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30793e+04 -1.50274e+04 -1.22520e+05 3.12884e+04 -9.12312e+04 Temperature Pressure (bar) Constr. rmsd 3.06442e+02 -4.58751e+01 1.94186e-04 DD step 116604999 load imb.: force 20.0% Step Time Lambda 116605000 2332100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12962e+03 1.19579e+04 1.09527e+01 4.73636e+01 -8.93095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38153e+04 -1.50711e+04 -1.23050e+05 3.06101e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 5.48100e+01 1.88717e-04 DD step 116609999 load imb.: force 27.2% Step Time Lambda 116610000 2332200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03692e+03 1.16950e+04 1.27900e+01 6.98318e+01 -8.93022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34435e+04 -1.48964e+04 -1.22828e+05 3.07489e+04 -9.20787e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 4.19771e+01 1.85305e-04 DD step 116614999 load imb.: force 25.1% Step Time Lambda 116615000 2332300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14493e+03 1.16739e+04 3.23706e+01 4.77476e+01 -8.93209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37758e+04 -1.49490e+04 -1.23147e+05 3.03490e+04 -9.27977e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 -3.88739e+01 2.00327e-04 DD step 116619999 load imb.: force 20.5% Step Time Lambda 116620000 2332400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09990e+03 1.16995e+04 1.42870e+01 6.23091e+01 -8.96431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32947e+04 -1.49499e+04 -1.23012e+05 3.02882e+04 -9.27234e+04 Temperature Pressure (bar) Constr. rmsd 2.96646e+02 -7.40151e+01 1.97191e-04 DD step 116624999 load imb.: force 28.1% Step Time Lambda 116625000 2332500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00447e+03 1.17580e+04 2.10598e+01 5.06919e+01 -8.87018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36450e+04 -1.49558e+04 -1.22468e+05 3.06113e+04 -9.18570e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 8.38206e+01 1.92033e-04 DD step 116629999 load imb.: force 23.7% Step Time Lambda 116630000 2332600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17052e+03 1.18303e+04 1.87806e+01 4.00868e+01 -8.88419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38546e+04 -1.50697e+04 -1.22706e+05 3.12345e+04 -9.14720e+04 Temperature Pressure (bar) Constr. rmsd 3.05914e+02 -7.58882e+01 2.06429e-04 DD step 116634999 load imb.: force 24.5% Step Time Lambda 116635000 2332700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07064e+03 1.18590e+04 1.75596e+01 4.67386e+01 -8.96731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43425e+04 -1.51136e+04 -1.24135e+05 3.06487e+04 -9.34866e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 -7.41245e+01 2.05465e-04 DD step 116639999 load imb.: force 21.7% Step Time Lambda 116640000 2332800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00430e+03 1.17337e+04 2.08602e+01 6.53745e+01 -8.85582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41046e+04 -1.49177e+04 -1.22756e+05 3.08451e+04 -9.19111e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 -2.67017e+01 1.97498e-04 DD step 116644999 load imb.: force 24.2% Step Time Lambda 116645000 2332900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01273e+03 1.21070e+04 1.27024e+01 5.43858e+01 -8.90836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43771e+04 -1.50812e+04 -1.23355e+05 3.09261e+04 -9.24290e+04 Temperature Pressure (bar) Constr. rmsd 3.02893e+02 -4.82750e+01 2.03670e-04 DD step 116649999 load imb.: force 27.5% Step Time Lambda 116650000 2333000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13983e+03 1.18760e+04 2.05830e+01 4.90194e+01 -8.91833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37169e+04 -1.49696e+04 -1.22784e+05 3.04920e+04 -9.22924e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 -7.04055e+01 1.91343e-04 DD step 116654999 load imb.: force 20.7% Step Time Lambda 116655000 2333100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24634e+03 1.20425e+04 1.83893e+01 5.70685e+01 -8.93960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.52159e+04 -1.23844e+05 3.06203e+04 -9.32238e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 5.96106e+01 1.97690e-04 DD step 116659999 load imb.: force 22.6% Step Time Lambda 116660000 2333200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00783e+03 1.18074e+04 1.57050e+01 6.24351e+01 -8.91695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42680e+04 -1.49437e+04 -1.23488e+05 3.06841e+04 -9.28036e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 -2.99407e+01 1.92113e-04 Writing checkpoint, step 116661550 at Sat Apr 4 17:09:02 2015 DD step 116664999 load imb.: force 22.7% Step Time Lambda 116665000 2333300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01697e+03 1.19024e+04 1.21573e+01 7.71303e+01 -8.98854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44051e+04 -1.49889e+04 -1.24271e+05 3.10282e+04 -9.32426e+04 Temperature Pressure (bar) Constr. rmsd 3.03894e+02 2.10383e+01 2.00461e-04 DD step 116669999 load imb.: force 22.0% Step Time Lambda 116670000 2333400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10009e+03 1.17658e+04 2.50842e+01 6.43407e+01 -8.89509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40642e+04 -1.49790e+04 -1.23039e+05 3.03784e+04 -9.26603e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -4.40375e+01 2.00017e-04 DD step 116674999 load imb.: force 22.6% Step Time Lambda 116675000 2333500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95566e+03 1.21704e+04 2.48687e+01 6.82475e+01 -8.92950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41840e+04 -1.51557e+04 -1.23415e+05 3.02862e+04 -9.31292e+04 Temperature Pressure (bar) Constr. rmsd 2.96627e+02 -4.43478e+01 1.91847e-04 DD step 116679999 load imb.: force 24.9% Step Time Lambda 116680000 2333600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19838e+03 1.19471e+04 2.38671e+01 7.07622e+01 -8.93995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43421e+04 -1.49662e+04 -1.23468e+05 3.08745e+04 -9.25932e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 1.98223e+01 1.95072e-04 DD step 116684999 load imb.: force 20.1% Step Time Lambda 116685000 2333700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21224e+03 1.20046e+04 1.28914e+01 4.37582e+01 -8.87819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44127e+04 -1.50592e+04 -1.22980e+05 3.08522e+04 -9.21281e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 -7.02751e+01 2.00722e-04 DD step 116689999 load imb.: force 24.0% Step Time Lambda 116690000 2333800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26325e+03 1.19886e+04 3.01941e+01 5.30042e+01 -8.97294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41755e+04 -1.51199e+04 -1.23690e+05 3.09916e+04 -9.26980e+04 Temperature Pressure (bar) Constr. rmsd 3.03535e+02 -6.71044e+01 1.89009e-04 DD step 116694999 load imb.: force 22.3% Step Time Lambda 116695000 2333900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80043e+03 1.20532e+04 1.28262e+01 4.74832e+01 -8.96982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38227e+04 -1.49333e+04 -1.23540e+05 3.07696e+04 -9.27707e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 -1.25004e+02 1.93408e-04 DD step 116699999 load imb.: force 21.3% Step Time Lambda 116700000 2334000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98171e+03 1.20986e+04 1.89369e+01 7.25493e+01 -8.93313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39841e+04 -1.51814e+04 -1.23325e+05 3.06344e+04 -9.26905e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 -6.03638e+01 1.92406e-04 DD step 116704999 load imb.: force 23.2% Step Time Lambda 116705000 2334100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03473e+03 1.19312e+04 2.67042e+01 5.85862e+01 -8.95995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29918e+04 -1.50545e+04 -1.22595e+05 3.05762e+04 -9.20184e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 -4.27809e+01 2.02337e-04 DD step 116709999 load imb.: force 21.5% Step Time Lambda 116710000 2334200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23136e+03 1.18519e+04 1.96146e+01 6.54228e+01 -8.96610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37342e+04 -1.50977e+04 -1.23325e+05 3.10558e+04 -9.22689e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 -3.18200e+01 2.05447e-04 DD step 116714999 load imb.: force 25.3% Step Time Lambda 116715000 2334300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10917e+03 1.17433e+04 1.85323e+01 5.82567e+01 -8.93760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34321e+04 -1.48823e+04 -1.22761e+05 3.10448e+04 -9.17164e+04 Temperature Pressure (bar) Constr. rmsd 3.04056e+02 8.13899e+01 1.89555e-04 DD step 116719999 load imb.: force 25.8% Step Time Lambda 116720000 2334400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22973e+03 1.18492e+04 1.41710e+01 6.64540e+01 -8.89082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44223e+04 -1.51287e+04 -1.23300e+05 3.01005e+04 -9.31992e+04 Temperature Pressure (bar) Constr. rmsd 2.94807e+02 -9.24840e+01 1.89017e-04 DD step 116724999 load imb.: force 25.3% Step Time Lambda 116725000 2334500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09516e+03 1.18455e+04 2.04447e+01 5.21605e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41898e+04 -1.50040e+04 -1.23522e+05 3.10140e+04 -9.25084e+04 Temperature Pressure (bar) Constr. rmsd 3.03755e+02 2.79172e+01 2.06632e-04 DD step 116729999 load imb.: force 27.6% Step Time Lambda 116730000 2334600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18868e+03 1.22288e+04 1.82134e+01 9.62954e+01 -8.91750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45976e+04 -1.53039e+04 -1.23545e+05 3.09611e+04 -9.25834e+04 Temperature Pressure (bar) Constr. rmsd 3.03237e+02 1.54678e+00 2.04483e-04 DD step 116734999 load imb.: force 20.4% Step Time Lambda 116735000 2334700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09281e+03 1.19392e+04 1.37545e+01 7.88111e+01 -8.97972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36268e+04 -1.50105e+04 -1.23310e+05 3.04904e+04 -9.28197e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 -7.51107e+01 1.90779e-04 DD step 116739999 load imb.: force 23.4% Step Time Lambda 116740000 2334800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05604e+03 1.19575e+04 1.42203e+01 4.54306e+01 -8.90939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37710e+04 -1.49958e+04 -1.22788e+05 3.11329e+04 -9.16546e+04 Temperature Pressure (bar) Constr. rmsd 3.04919e+02 8.14485e+01 2.10435e-04 DD step 116744999 load imb.: force 24.9% Step Time Lambda 116745000 2334900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27912e+03 1.19937e+04 1.45843e+01 5.64461e+01 -8.93274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40817e+04 -1.50566e+04 -1.23122e+05 3.03334e+04 -9.27884e+04 Temperature Pressure (bar) Constr. rmsd 2.97088e+02 8.72726e+01 1.90376e-04 DD step 116749999 load imb.: force 24.4% Step Time Lambda 116750000 2335000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91674e+03 1.20900e+04 2.49554e+01 6.99598e+01 -8.90099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39874e+04 -1.49587e+04 -1.22854e+05 3.06138e+04 -9.22405e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 8.76752e+01 1.90540e-04 DD step 116754999 load imb.: force 24.6% Step Time Lambda 116755000 2335100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11354e+03 1.20148e+04 1.16684e+01 5.51879e+01 -8.92907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42688e+04 -1.49968e+04 -1.23361e+05 3.06854e+04 -9.26755e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -5.64495e+01 2.01951e-04 DD step 116759999 load imb.: force 25.7% Step Time Lambda 116760000 2335200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89454e+03 1.19355e+04 1.68498e+01 6.53139e+01 -8.87130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.49430e+04 -1.23173e+05 3.05016e+04 -9.26712e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 4.32331e+01 1.95424e-04 DD step 116764999 load imb.: force 25.9% Step Time Lambda 116765000 2335300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12913e+03 1.15924e+04 2.12610e+01 5.84608e+01 -8.96017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37178e+04 -1.49441e+04 -1.23462e+05 3.04002e+04 -9.30622e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 -1.50481e+01 1.94768e-04 DD step 116769999 load imb.: force 20.0% Step Time Lambda 116770000 2335400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23405e+03 1.20174e+04 1.84718e+01 5.50462e+01 -8.89089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39226e+04 -1.51777e+04 -1.22684e+05 3.02572e+04 -9.24271e+04 Temperature Pressure (bar) Constr. rmsd 2.96342e+02 -2.83722e+01 1.92274e-04 DD step 116774999 load imb.: force 26.2% Step Time Lambda 116775000 2335500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07191e+03 1.18278e+04 1.79813e+01 6.39776e+01 -8.94636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35767e+04 -1.50330e+04 -1.23092e+05 3.07736e+04 -9.23180e+04 Temperature Pressure (bar) Constr. rmsd 3.01400e+02 -1.56941e+01 1.97393e-04 DD step 116779999 load imb.: force 20.4% Step Time Lambda 116780000 2335600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00918e+03 1.20405e+04 1.36047e+01 8.36686e+01 -8.96013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33730e+04 -1.50236e+04 -1.22851e+05 3.07270e+04 -9.21240e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 -8.47560e+01 2.02175e-04 DD step 116784999 load imb.: force 22.8% Step Time Lambda 116785000 2335700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10281e+03 1.18853e+04 2.01947e+01 7.67986e+01 -8.92960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35766e+04 -1.49720e+04 -1.22759e+05 3.06751e+04 -9.20843e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 -5.34004e+01 1.96350e-04 DD step 116789999 load imb.: force 22.6% Step Time Lambda 116790000 2335800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06722e+03 1.21442e+04 7.96664e+00 7.60368e+01 -8.89195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39517e+04 -1.50270e+04 -1.22603e+05 3.06827e+04 -9.19201e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 5.11033e+01 1.99150e-04 DD step 116794999 load imb.: force 23.9% Step Time Lambda 116795000 2335900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09119e+03 1.18157e+04 2.43173e+01 5.32421e+01 -8.89620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37271e+04 -1.48891e+04 -1.22594e+05 3.09484e+04 -9.16454e+04 Temperature Pressure (bar) Constr. rmsd 3.03112e+02 -1.49726e+02 1.97731e-04 DD step 116799999 load imb.: force 24.4% Step Time Lambda 116800000 2336000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94116e+03 1.18182e+04 4.46594e+00 5.24977e+01 -8.91023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39492e+04 -1.49370e+04 -1.23172e+05 3.06576e+04 -9.25146e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 -5.86872e+01 1.92823e-04 DD step 116804999 load imb.: force 23.8% Step Time Lambda 116805000 2336100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14097e+03 1.18941e+04 1.98335e+01 5.82305e+01 -8.87853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40758e+04 -1.51507e+04 -1.22899e+05 3.05721e+04 -9.23265e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -4.34756e+01 2.00722e-04 DD step 116809999 load imb.: force 23.4% Step Time Lambda 116810000 2336200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97193e+03 1.18771e+04 1.09831e+01 5.18934e+01 -8.93818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37933e+04 -1.48770e+04 -1.23140e+05 3.05378e+04 -9.26024e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 -3.32267e+01 2.02710e-04 DD step 116814999 load imb.: force 26.3% Step Time Lambda 116815000 2336300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13485e+03 1.14537e+04 1.84991e+01 6.14045e+01 -8.93100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30618e+04 -1.48028e+04 -1.22506e+05 3.11646e+04 -9.13416e+04 Temperature Pressure (bar) Constr. rmsd 3.05230e+02 2.79642e+01 1.87323e-04 DD step 116819999 load imb.: force 26.2% Step Time Lambda 116820000 2336400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99349e+03 1.18895e+04 1.01686e+01 5.02549e+01 -8.88829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43513e+04 -1.50838e+04 -1.23375e+05 3.02636e+04 -9.31110e+04 Temperature Pressure (bar) Constr. rmsd 2.96405e+02 -4.77706e+01 2.02008e-04 DD step 116824999 load imb.: force 26.8% Step Time Lambda 116825000 2336500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98858e+03 1.18711e+04 1.40821e+01 4.93834e+01 -8.89079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42985e+04 -1.49730e+04 -1.23256e+05 3.04224e+04 -9.28339e+04 Temperature Pressure (bar) Constr. rmsd 2.97960e+02 5.80794e+01 1.93136e-04 DD step 116829999 load imb.: force 25.4% Step Time Lambda 116830000 2336600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10284e+03 1.18355e+04 2.85132e+01 7.64894e+01 -8.97584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39419e+04 -1.50314e+04 -1.23688e+05 3.05616e+04 -9.31268e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 6.48833e+00 1.96010e-04 DD step 116834999 load imb.: force 26.0% Step Time Lambda 116835000 2336700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96409e+03 1.19498e+04 2.62967e+01 5.97782e+01 -8.93668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41320e+04 -1.50971e+04 -1.23596e+05 3.12651e+04 -9.23308e+04 Temperature Pressure (bar) Constr. rmsd 3.06213e+02 -1.48977e+01 1.94833e-04 DD step 116839999 load imb.: force 23.1% Step Time Lambda 116840000 2336800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88434e+03 1.19065e+04 2.48069e+01 4.26830e+01 -8.89633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.50395e+04 -1.23325e+05 3.04167e+04 -9.29080e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 5.74606e+01 1.99649e-04 DD step 116844999 load imb.: force 21.6% Step Time Lambda 116845000 2336900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10891e+03 1.18100e+04 1.60497e+01 7.54945e+01 -8.96512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30886e+04 -1.48377e+04 -1.22567e+05 3.08268e+04 -9.17403e+04 Temperature Pressure (bar) Constr. rmsd 3.01921e+02 -2.70765e+01 1.93591e-04 DD step 116849999 load imb.: force 26.2% Step Time Lambda 116850000 2337000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98785e+03 1.16029e+04 2.02689e+01 6.24780e+01 -8.84154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37060e+04 -1.49796e+04 -1.22428e+05 3.05826e+04 -9.18449e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 2.28491e+01 1.85721e-04 DD step 116854999 load imb.: force 22.9% Step Time Lambda 116855000 2337100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99165e+03 1.18155e+04 3.39352e+01 5.39332e+01 -8.88805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36176e+04 -1.48861e+04 -1.22489e+05 3.10050e+04 -9.14841e+04 Temperature Pressure (bar) Constr. rmsd 3.03667e+02 -5.02262e+01 1.92663e-04 DD step 116859999 load imb.: force 23.3% Step Time Lambda 116860000 2337200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06290e+03 1.18957e+04 1.66589e+01 4.46201e+01 -8.93228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44944e+04 -1.50418e+04 -1.23839e+05 3.03945e+04 -9.34446e+04 Temperature Pressure (bar) Constr. rmsd 2.97687e+02 9.14272e+01 1.91765e-04 DD step 116864999 load imb.: force 20.8% Step Time Lambda 116865000 2337300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03100e+03 1.19950e+04 2.08756e+01 7.96418e+01 -8.98663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41991e+04 -1.50126e+04 -1.23951e+05 3.10494e+04 -9.29021e+04 Temperature Pressure (bar) Constr. rmsd 3.04101e+02 7.78332e+01 1.91435e-04 DD step 116869999 load imb.: force 22.2% Step Time Lambda 116870000 2337400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99476e+03 1.17682e+04 2.53853e+01 6.30039e+01 -8.95083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35539e+04 -1.50687e+04 -1.23280e+05 3.09480e+04 -9.23315e+04 Temperature Pressure (bar) Constr. rmsd 3.03108e+02 -6.01177e+01 2.00008e-04 DD step 116874999 load imb.: force 23.8% Step Time Lambda 116875000 2337500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00778e+03 1.21158e+04 1.72601e+01 6.87793e+01 -8.96215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35132e+04 -1.50072e+04 -1.22932e+05 3.09794e+04 -9.19529e+04 Temperature Pressure (bar) Constr. rmsd 3.03415e+02 -3.46181e+01 1.97961e-04 DD step 116879999 load imb.: force 19.7% Step Time Lambda 116880000 2337600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93761e+03 1.19752e+04 1.25060e+01 6.25254e+01 -8.92841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43051e+04 -1.51150e+04 -1.23716e+05 3.04472e+04 -9.32690e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 6.18865e+01 1.99809e-04 DD step 116884999 load imb.: force 21.1% Step Time Lambda 116885000 2337700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14464e+03 1.17657e+04 2.09498e+01 5.63341e+01 -8.91491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32692e+04 -1.50166e+04 -1.22447e+05 3.07094e+04 -9.17378e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 -1.69864e+00 2.01119e-04 DD step 116889999 load imb.: force 24.7% Step Time Lambda 116890000 2337800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90641e+03 1.19066e+04 1.61622e+01 3.77975e+01 -8.93987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37621e+04 -1.49595e+04 -1.23253e+05 3.05980e+04 -9.26553e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -4.82794e+01 2.02193e-04 DD step 116894999 load imb.: force 26.4% Step Time Lambda 116895000 2337900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18551e+03 1.19384e+04 1.71508e+01 7.47623e+01 -8.97099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34763e+04 -1.50854e+04 -1.23056e+05 3.03288e+04 -9.27269e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 -1.31555e+01 1.97625e-04 DD step 116899999 load imb.: force 23.7% Step Time Lambda 116900000 2338000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99517e+03 1.18587e+04 1.24859e+01 4.74148e+01 -8.92051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37930e+04 -1.50955e+04 -1.23180e+05 3.07410e+04 -9.24388e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 -8.21993e+01 1.91367e-04 DD step 116904999 load imb.: force 20.0% Step Time Lambda 116905000 2338100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08034e+03 1.17875e+04 1.09939e+01 7.17243e+01 -8.90401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38049e+04 -1.49404e+04 -1.22835e+05 3.05951e+04 -9.22397e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 3.45887e+01 1.85661e-04 DD step 116909999 load imb.: force 22.0% Step Time Lambda 116910000 2338200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06382e+03 1.21593e+04 1.02651e+01 8.15294e+01 -8.93107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41008e+04 -1.51042e+04 -1.23201e+05 3.06294e+04 -9.25714e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 3.10641e+01 2.14959e-04 DD step 116914999 load imb.: force 25.0% Step Time Lambda 116915000 2338300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91418e+03 1.18354e+04 1.51158e+01 4.89271e+01 -8.90124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39607e+04 -1.48850e+04 -1.23044e+05 3.06578e+04 -9.23865e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 -1.14134e+00 2.03343e-04 DD step 116919999 load imb.: force 21.6% Step Time Lambda 116920000 2338400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85246e+03 1.18920e+04 1.96803e+01 3.43266e+01 -8.91738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42499e+04 -1.49534e+04 -1.23579e+05 3.06632e+04 -9.29154e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 1.89516e+01 2.04319e-04 DD step 116924999 load imb.: force 22.7% Step Time Lambda 116925000 2338500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25760e+03 1.21744e+04 1.48507e+01 5.28240e+01 -9.00491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46687e+04 -1.52030e+04 -1.24421e+05 3.10925e+04 -9.33286e+04 Temperature Pressure (bar) Constr. rmsd 3.04523e+02 -2.48614e+01 2.02471e-04 DD step 116929999 load imb.: force 29.6% Step Time Lambda 116930000 2338600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06554e+03 1.18814e+04 9.12323e+00 4.80934e+01 -8.92162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34833e+04 -1.50743e+04 -1.22770e+05 3.08134e+04 -9.19563e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 -9.00294e+00 1.92864e-04 DD step 116934999 load imb.: force 23.5% Step Time Lambda 116935000 2338700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13483e+03 1.18270e+04 2.35300e+01 4.74629e+01 -8.89123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32586e+04 -1.49125e+04 -1.22051e+05 3.04021e+04 -9.16485e+04 Temperature Pressure (bar) Constr. rmsd 2.97761e+02 -1.08298e+02 1.98024e-04 DD step 116939999 load imb.: force 25.2% Step Time Lambda 116940000 2338800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02546e+03 1.20274e+04 2.47940e+01 5.21775e+01 -8.94923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42988e+04 -1.51378e+04 -1.23799e+05 3.08851e+04 -9.29140e+04 Temperature Pressure (bar) Constr. rmsd 3.02492e+02 -3.26259e+01 2.14890e-04 DD step 116944999 load imb.: force 21.6% Step Time Lambda 116945000 2338900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11111e+03 1.17491e+04 2.11812e+01 6.60313e+01 -8.92787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37483e+04 -1.49600e+04 -1.23040e+05 3.03154e+04 -9.27242e+04 Temperature Pressure (bar) Constr. rmsd 2.96912e+02 2.62522e+01 1.94231e-04 DD step 116949999 load imb.: force 25.7% Step Time Lambda 116950000 2339000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11312e+03 1.17904e+04 1.47320e+01 4.84564e+01 -8.94413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38909e+04 -1.49973e+04 -1.23363e+05 3.03174e+04 -9.30454e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 1.25497e+01 1.97079e-04 DD step 116954999 load imb.: force 26.5% Step Time Lambda 116955000 2339100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87922e+03 1.19499e+04 8.05867e+00 5.37418e+01 -8.95859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32405e+04 -1.50233e+04 -1.22959e+05 3.09331e+04 -9.20258e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 2.95499e+01 1.88325e-04 DD step 116959999 load imb.: force 22.6% Step Time Lambda 116960000 2339200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07837e+03 1.19007e+04 8.19090e+00 8.18855e+01 -8.96933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41025e+04 -1.50204e+04 -1.23747e+05 3.02307e+04 -9.35163e+04 Temperature Pressure (bar) Constr. rmsd 2.96083e+02 -7.30316e+01 2.03271e-04 DD step 116964999 load imb.: force 21.3% Step Time Lambda 116965000 2339300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10797e+03 1.19430e+04 1.11410e+01 7.13658e+01 -8.91036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37989e+04 -1.48572e+04 -1.22626e+05 3.01477e+04 -9.24786e+04 Temperature Pressure (bar) Constr. rmsd 2.95269e+02 -6.68747e+00 1.90124e-04 DD step 116969999 load imb.: force 22.8% Step Time Lambda 116970000 2339400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07689e+03 1.17896e+04 2.63804e+01 5.71443e+01 -8.88766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37457e+04 -1.49170e+04 -1.22589e+05 3.05659e+04 -9.20234e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 -7.70655e+01 1.97712e-04 DD step 116974999 load imb.: force 22.0% Step Time Lambda 116975000 2339500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95410e+03 1.19043e+04 2.21745e+01 7.34502e+01 -8.91379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44356e+04 -1.49909e+04 -1.23610e+05 3.04900e+04 -9.31202e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 1.61485e+01 1.97868e-04 DD step 116979999 load imb.: force 23.3% Step Time Lambda 116980000 2339600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19086e+03 1.18760e+04 3.06131e+01 6.41641e+01 -8.91453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40642e+04 -1.49520e+04 -1.23000e+05 3.05527e+04 -9.24472e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 1.06310e+02 2.03369e-04 DD step 116984999 load imb.: force 26.3% Step Time Lambda 116985000 2339700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90197e+03 1.18079e+04 4.57784e+01 5.36054e+01 -8.94401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38563e+04 -1.49421e+04 -1.23429e+05 3.05358e+04 -9.28934e+04 Temperature Pressure (bar) Constr. rmsd 2.99071e+02 -1.53028e+00 1.95735e-04 DD step 116989999 load imb.: force 22.5% Step Time Lambda 116990000 2339800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24904e+03 1.21458e+04 3.80130e+01 7.15863e+01 -8.94915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43832e+04 -1.53220e+04 -1.23692e+05 3.12169e+04 -9.24754e+04 Temperature Pressure (bar) Constr. rmsd 3.05741e+02 -4.69671e+01 2.05634e-04 DD step 116994999 load imb.: force 23.3% Step Time Lambda 116995000 2339900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92131e+03 1.21295e+04 2.53948e+01 5.11522e+01 -8.93282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43642e+04 -1.52108e+04 -1.23776e+05 3.07958e+04 -9.29800e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 -8.39394e+01 1.97296e-04 DD step 116999999 load imb.: force 18.7% Step Time Lambda 117000000 2340000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17343e+03 1.17405e+04 2.93967e+01 4.20763e+01 -8.97193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35658e+04 -1.50713e+04 -1.23371e+05 3.09145e+04 -9.24565e+04 Temperature Pressure (bar) Constr. rmsd 3.02780e+02 3.52775e+01 1.87339e-04 DD step 117004999 load imb.: force 24.2% Step Time Lambda 117005000 2340100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14759e+03 1.19876e+04 2.42273e+01 5.46951e+01 -8.94493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42700e+04 -1.50647e+04 -1.23570e+05 3.05750e+04 -9.29949e+04 Temperature Pressure (bar) Constr. rmsd 2.99455e+02 3.36270e+01 2.08295e-04 DD step 117009999 load imb.: force 20.5% Step Time Lambda 117010000 2340200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00777e+03 1.18882e+04 8.66953e+00 7.18699e+01 -8.95432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33809e+04 -1.49636e+04 -1.22911e+05 3.08066e+04 -9.21046e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 -4.73267e+01 2.05226e-04 DD step 117014999 load imb.: force 31.7% Step Time Lambda 117015000 2340300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95419e+03 1.18362e+04 2.38542e+01 7.38611e+01 -8.87974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37612e+04 -1.49133e+04 -1.22584e+05 3.07776e+04 -9.18061e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 2.02788e+01 1.98755e-04 DD step 117019999 load imb.: force 24.3% Step Time Lambda 117020000 2340400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03940e+03 1.19864e+04 2.25198e+01 5.11736e+01 -8.91397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38596e+04 -1.50538e+04 -1.22954e+05 3.07007e+04 -9.22530e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 -1.24458e+01 1.91549e-04 DD step 117024999 load imb.: force 22.6% Step Time Lambda 117025000 2340500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06955e+03 1.20971e+04 1.87127e+01 5.00339e+01 -8.89504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40059e+04 -1.49973e+04 -1.22718e+05 3.02085e+04 -9.25098e+04 Temperature Pressure (bar) Constr. rmsd 2.95865e+02 -4.84623e+01 1.96249e-04 DD step 117029999 load imb.: force 25.7% Step Time Lambda 117030000 2340600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05647e+03 1.18084e+04 1.84073e+01 9.27120e+01 -8.91371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36816e+04 -1.48479e+04 -1.22691e+05 3.05399e+04 -9.21508e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 8.69428e+00 1.99879e-04 DD step 117034999 load imb.: force 20.0% Step Time Lambda 117035000 2340700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04751e+03 1.18700e+04 1.39355e+01 5.13972e+01 -8.92167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40919e+04 -1.50498e+04 -1.23376e+05 3.05859e+04 -9.27896e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 4.54706e+01 2.03006e-04 DD step 117039999 load imb.: force 22.6% Step Time Lambda 117040000 2340800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75070e+03 1.18260e+04 8.41055e+00 5.76574e+01 -8.86638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41310e+04 -1.49354e+04 -1.23087e+05 3.10746e+04 -9.20129e+04 Temperature Pressure (bar) Constr. rmsd 3.04348e+02 1.46057e+00 2.03889e-04 DD step 117044999 load imb.: force 23.4% Step Time Lambda 117045000 2340900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92573e+03 1.19247e+04 2.51020e+01 5.31103e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44031e+04 -1.51194e+04 -1.24117e+05 3.11270e+04 -9.29897e+04 Temperature Pressure (bar) Constr. rmsd 3.04861e+02 -3.45418e+01 2.02074e-04 DD step 117049999 load imb.: force 24.0% Step Time Lambda 117050000 2341000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91324e+03 1.20419e+04 1.59332e+01 5.31555e+01 -8.95646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37295e+04 -1.49391e+04 -1.23209e+05 3.06263e+04 -9.25827e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 -1.36933e+01 1.87234e-04 DD step 117054999 load imb.: force 22.1% Step Time Lambda 117055000 2341100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10510e+03 1.22576e+04 1.67209e+01 6.42068e+01 -8.94194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45118e+04 -1.52248e+04 -1.23712e+05 3.08706e+04 -9.28418e+04 Temperature Pressure (bar) Constr. rmsd 3.02350e+02 -5.59041e+01 1.96502e-04 DD step 117059999 load imb.: force 20.1% Step Time Lambda 117060000 2341200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99029e+03 1.17947e+04 1.93453e+01 5.35037e+01 -8.93408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37985e+04 -1.49216e+04 -1.23203e+05 3.04051e+04 -9.27980e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 -4.34399e+01 1.98342e-04 DD step 117064999 load imb.: force 26.7% Step Time Lambda 117065000 2341300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97540e+03 1.16833e+04 9.89043e+00 5.63306e+01 -8.87171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39605e+04 -1.48916e+04 -1.22844e+05 3.05749e+04 -9.22694e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 -6.15564e+01 1.93153e-04 DD step 117069999 load imb.: force 21.8% Step Time Lambda 117070000 2341400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90867e+03 1.19425e+04 2.22068e+01 8.57425e+01 -8.90116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38570e+04 -1.48549e+04 -1.22764e+05 3.01857e+04 -9.25788e+04 Temperature Pressure (bar) Constr. rmsd 2.95642e+02 -1.33186e+02 1.91741e-04 DD step 117074999 load imb.: force 22.6% Step Time Lambda 117075000 2341500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12929e+03 1.18342e+04 1.27036e+01 5.61647e+01 -8.90220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38672e+04 -1.49648e+04 -1.22822e+05 3.04710e+04 -9.23507e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 -2.57857e+01 2.03947e-04 DD step 117079999 load imb.: force 21.5% Step Time Lambda 117080000 2341600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93922e+03 1.19695e+04 2.10715e+01 6.11073e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42259e+04 -1.50301e+04 -1.23515e+05 3.01639e+04 -9.33510e+04 Temperature Pressure (bar) Constr. rmsd 2.95429e+02 2.07066e+01 1.97932e-04 DD step 117084999 load imb.: force 22.6% Step Time Lambda 117085000 2341700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97266e+03 1.18276e+04 2.68555e+01 5.39245e+01 -8.92394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40950e+04 -1.49957e+04 -1.23449e+05 3.07188e+04 -9.27302e+04 Temperature Pressure (bar) Constr. rmsd 3.00864e+02 -4.51033e+01 1.91117e-04 DD step 117089999 load imb.: force 21.6% Step Time Lambda 117090000 2341800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18589e+03 1.19645e+04 1.69087e+01 6.96922e+01 -8.90166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36446e+04 -1.50024e+04 -1.22427e+05 3.10931e+04 -9.13335e+04 Temperature Pressure (bar) Constr. rmsd 3.04530e+02 -2.10098e+01 1.97957e-04 DD step 117094999 load imb.: force 24.2% Step Time Lambda 117095000 2341900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05124e+03 1.17913e+04 1.62674e+01 4.69307e+01 -8.90541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43997e+04 -1.50358e+04 -1.23584e+05 3.03378e+04 -9.32461e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 5.89569e+01 2.02668e-04 DD step 117099999 load imb.: force 23.8% Step Time Lambda 117100000 2342000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92805e+03 1.18209e+04 2.26668e+01 4.91512e+01 -8.87964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33709e+04 -1.50418e+04 -1.22388e+05 3.04714e+04 -9.19169e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 3.19710e+01 1.92737e-04 DD step 117104999 load imb.: force 21.2% Step Time Lambda 117105000 2342100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10655e+03 1.19152e+04 1.52956e+01 7.99344e+01 -8.99365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41361e+04 -1.50657e+04 -1.24021e+05 3.08091e+04 -9.32122e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 -5.65698e+01 1.99861e-04 DD step 117109999 load imb.: force 24.7% Step Time Lambda 117110000 2342200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11920e+03 1.19424e+04 1.23836e+01 4.36619e+01 -8.91930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37761e+04 -1.50391e+04 -1.22891e+05 3.07924e+04 -9.20981e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 1.48309e+01 2.02594e-04 DD step 117114999 load imb.: force 27.4% Step Time Lambda 117115000 2342300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13738e+03 1.18101e+04 8.45566e+00 5.22585e+01 -8.90253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39269e+04 -1.49513e+04 -1.22895e+05 3.06734e+04 -9.22219e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 -4.13685e+01 1.86327e-04 DD step 117119999 load imb.: force 20.0% Step Time Lambda 117120000 2342400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02692e+03 1.18996e+04 1.86759e+01 6.66587e+01 -8.93646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41136e+04 -1.49822e+04 -1.23449e+05 3.08603e+04 -9.25883e+04 Temperature Pressure (bar) Constr. rmsd 3.02249e+02 2.12030e+02 1.96387e-04 DD step 117124999 load imb.: force 27.8% Step Time Lambda 117125000 2342500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06874e+03 1.17534e+04 1.68815e+01 2.59130e+01 -8.91547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37679e+04 -1.49414e+04 -1.22999e+05 3.04658e+04 -9.25334e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -3.10320e+01 2.02625e-04 Writing checkpoint, step 117125760 at Sat Apr 4 17:24:02 2015 DD step 117129999 load imb.: force 21.8% Step Time Lambda 117130000 2342600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07498e+03 1.19908e+04 2.26397e+01 5.71594e+01 -9.03141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38841e+04 -1.49627e+04 -1.24015e+05 3.09790e+04 -9.30363e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 -9.83440e+00 2.16193e-04 DD step 117134999 load imb.: force 20.4% Step Time Lambda 117135000 2342700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00424e+03 1.18187e+04 2.36982e+01 5.28613e+01 -8.92214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40903e+04 -1.49724e+04 -1.23385e+05 3.07601e+04 -9.26245e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 -3.38367e+01 2.02104e-04 DD step 117139999 load imb.: force 20.7% Step Time Lambda 117140000 2342800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27060e+03 1.16701e+04 2.72375e+01 5.46721e+01 -8.90427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35312e+04 -1.49864e+04 -1.22538e+05 3.05653e+04 -9.19723e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 3.10487e+01 1.99723e-04 DD step 117144999 load imb.: force 23.0% Step Time Lambda 117145000 2342900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11417e+03 1.19353e+04 1.63446e+01 5.94317e+01 -8.92409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42748e+04 -1.50836e+04 -1.23474e+05 3.08716e+04 -9.26025e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 -4.01234e+01 1.98013e-04 DD step 117149999 load imb.: force 23.0% Step Time Lambda 117150000 2343000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24358e+03 1.19189e+04 2.31821e+01 4.58218e+01 -8.94048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38568e+04 -1.50662e+04 -1.23096e+05 3.09670e+04 -9.21292e+04 Temperature Pressure (bar) Constr. rmsd 3.03294e+02 1.12937e+01 1.92061e-04 DD step 117154999 load imb.: force 24.4% Step Time Lambda 117155000 2343100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03564e+03 1.18948e+04 6.59745e+00 7.21813e+01 -8.89992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36035e+04 -1.50324e+04 -1.22626e+05 3.04438e+04 -9.21820e+04 Temperature Pressure (bar) Constr. rmsd 2.98170e+02 1.04255e+01 1.96326e-04 DD step 117159999 load imb.: force 24.7% Step Time Lambda 117160000 2343200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01852e+03 1.20081e+04 2.57372e+01 6.42879e+01 -8.95820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40117e+04 -1.50212e+04 -1.23498e+05 3.06382e+04 -9.28600e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 -2.26716e-01 2.06482e-04 DD step 117164999 load imb.: force 20.7% Step Time Lambda 117165000 2343300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93398e+03 1.18110e+04 1.25584e+01 4.66038e+01 -8.92185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38869e+04 -1.49270e+04 -1.23228e+05 3.08389e+04 -9.23893e+04 Temperature Pressure (bar) Constr. rmsd 3.02040e+02 -2.75943e+00 1.88825e-04 DD step 117169999 load imb.: force 23.6% Step Time Lambda 117170000 2343400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94913e+03 1.19790e+04 1.83734e+01 8.28429e+01 -8.94278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40163e+04 -1.49803e+04 -1.23395e+05 3.01725e+04 -9.32225e+04 Temperature Pressure (bar) Constr. rmsd 2.95513e+02 1.76423e+01 2.11496e-04 DD step 117174999 load imb.: force 25.0% Step Time Lambda 117175000 2343500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00307e+03 1.19440e+04 1.04594e+01 5.64870e+01 -8.93521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41665e+04 -1.50739e+04 -1.23578e+05 3.06807e+04 -9.28977e+04 Temperature Pressure (bar) Constr. rmsd 3.00490e+02 5.07553e+01 1.88625e-04 DD step 117179999 load imb.: force 23.9% Step Time Lambda 117180000 2343600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97123e+03 1.20032e+04 2.31463e+01 5.86639e+01 -8.88016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37314e+04 -1.49202e+04 -1.22397e+05 3.07045e+04 -9.16925e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 8.38668e+01 1.94540e-04 DD step 117184999 load imb.: force 21.4% Step Time Lambda 117185000 2343700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01156e+03 1.18911e+04 1.21446e+01 5.18748e+01 -8.94877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39393e+04 -1.50136e+04 -1.23474e+05 3.05486e+04 -9.29254e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -5.74968e+00 1.89971e-04 DD step 117189999 load imb.: force 25.4% Step Time Lambda 117190000 2343800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22486e+03 1.18095e+04 1.82993e+01 7.64845e+01 -8.93209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39484e+04 -1.50740e+04 -1.23214e+05 3.08546e+04 -9.23595e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 1.09315e+01 1.95591e-04 DD step 117194999 load imb.: force 23.4% Step Time Lambda 117195000 2343900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00788e+03 1.19215e+04 1.14184e+01 6.05875e+01 -8.94034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41710e+04 -1.49908e+04 -1.23564e+05 3.06839e+04 -9.28798e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 4.03973e+01 1.99112e-04 DD step 117199999 load imb.: force 23.9% Step Time Lambda 117200000 2344000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28177e+03 1.18803e+04 1.68717e+01 6.06057e+01 -8.89417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41761e+04 -1.51229e+04 -1.23001e+05 3.05578e+04 -9.24434e+04 Temperature Pressure (bar) Constr. rmsd 2.99286e+02 7.14642e+01 1.88685e-04 DD step 117204999 load imb.: force 23.9% Step Time Lambda 117205000 2344100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97762e+03 1.18855e+04 1.93582e+01 6.00840e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43701e+04 -1.49810e+04 -1.23760e+05 3.06244e+04 -9.31354e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 5.22797e+01 2.13586e-04 DD step 117209999 load imb.: force 25.9% Step Time Lambda 117210000 2344200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12349e+03 1.19835e+04 2.03451e+01 7.50947e+01 -8.88854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41060e+04 -1.51141e+04 -1.22903e+05 3.08112e+04 -9.20918e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 4.72019e+01 2.04222e-04 DD step 117214999 load imb.: force 21.8% Step Time Lambda 117215000 2344300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97216e+03 1.20548e+04 1.09884e+01 4.74187e+01 -8.92598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41732e+04 -1.50231e+04 -1.23371e+05 3.07500e+04 -9.26209e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 3.45359e+00 1.88591e-04 DD step 117219999 load imb.: force 22.8% Step Time Lambda 117220000 2344400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04307e+03 1.17749e+04 2.81282e+01 5.42431e+01 -8.93942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40169e+04 -1.49753e+04 -1.23486e+05 3.05333e+04 -9.29528e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 -4.68015e+01 1.98961e-04 DD step 117224999 load imb.: force 21.3% Step Time Lambda 117225000 2344500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19157e+03 1.19184e+04 1.28404e+01 7.02886e+01 -8.91745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40808e+04 -1.50102e+04 -1.23072e+05 3.04859e+04 -9.25865e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 8.21791e+01 1.91658e-04 DD step 117229999 load imb.: force 25.0% Step Time Lambda 117230000 2344600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09855e+03 1.20902e+04 1.21545e+01 6.45420e+01 -8.95333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45947e+04 -1.51889e+04 -1.24051e+05 3.08276e+04 -9.32239e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 -3.71123e+01 2.01961e-04 DD step 117234999 load imb.: force 21.7% Step Time Lambda 117235000 2344700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01610e+03 1.18088e+04 1.53706e+01 4.84823e+01 -8.94182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38282e+04 -1.49490e+04 -1.23307e+05 3.07444e+04 -9.25623e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 6.45122e+00 1.93627e-04 DD step 117239999 load imb.: force 21.6% Step Time Lambda 117240000 2344800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11767e+03 1.19461e+04 2.16799e+01 7.18288e+01 -8.93192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41380e+04 -1.50350e+04 -1.23335e+05 3.02452e+04 -9.30897e+04 Temperature Pressure (bar) Constr. rmsd 2.96225e+02 2.95127e+01 1.92120e-04 DD step 117244999 load imb.: force 21.4% Step Time Lambda 117245000 2344900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99357e+03 1.19320e+04 1.12293e+01 5.79840e+01 -8.95539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37902e+04 -1.49830e+04 -1.23332e+05 3.01161e+04 -9.32162e+04 Temperature Pressure (bar) Constr. rmsd 2.94960e+02 -2.61867e+01 1.97681e-04 DD step 117249999 load imb.: force 20.8% Step Time Lambda 117250000 2345000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08626e+03 1.18877e+04 8.19628e+00 4.76430e+01 -8.92326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38306e+04 -1.49524e+04 -1.22986e+05 3.01301e+04 -9.28557e+04 Temperature Pressure (bar) Constr. rmsd 2.95098e+02 -8.60810e+01 1.97014e-04 DD step 117254999 load imb.: force 25.4% Step Time Lambda 117255000 2345100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99601e+03 1.18530e+04 2.50783e+01 5.61868e+01 -8.90617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37618e+04 -1.49530e+04 -1.22846e+05 3.11440e+04 -9.17022e+04 Temperature Pressure (bar) Constr. rmsd 3.05028e+02 -2.44771e+01 1.95250e-04 DD step 117259999 load imb.: force 23.1% Step Time Lambda 117260000 2345200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89901e+03 1.19848e+04 2.25177e+01 5.19789e+01 -8.88989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41256e+04 -1.50847e+04 -1.23151e+05 3.03806e+04 -9.27704e+04 Temperature Pressure (bar) Constr. rmsd 2.97551e+02 -1.32725e+01 1.87746e-04 DD step 117264999 load imb.: force 26.7% Step Time Lambda 117265000 2345300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06071e+03 1.17697e+04 2.16155e+01 5.54874e+01 -8.91081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41326e+04 -1.49812e+04 -1.23314e+05 3.04736e+04 -9.28409e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 -2.25833e+01 1.87955e-04 DD step 117269999 load imb.: force 23.4% Step Time Lambda 117270000 2345400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08270e+03 1.20366e+04 1.54305e+01 7.44044e+01 -8.99470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36580e+04 -1.50296e+04 -1.23425e+05 3.06526e+04 -9.27729e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -4.55355e+00 1.98776e-04 DD step 117274999 load imb.: force 22.2% Step Time Lambda 117275000 2345500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07773e+03 1.19758e+04 2.11721e+01 5.96751e+01 -8.98151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31938e+04 -1.49183e+04 -1.22793e+05 3.07332e+04 -9.20596e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 1.54285e+01 1.86491e-04 DD step 117279999 load imb.: force 26.7% Step Time Lambda 117280000 2345600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08404e+03 1.18591e+04 2.20910e+01 4.83345e+01 -8.97295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41826e+04 -1.49791e+04 -1.23878e+05 3.00848e+04 -9.37929e+04 Temperature Pressure (bar) Constr. rmsd 2.94653e+02 -5.57453e+01 1.88290e-04 DD step 117284999 load imb.: force 23.2% Step Time Lambda 117285000 2345700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03121e+03 1.19240e+04 2.31269e+01 4.85941e+01 -8.91701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44419e+04 -1.51377e+04 -1.23723e+05 3.07774e+04 -9.29453e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 -2.36752e+01 1.93238e-04 DD step 117289999 load imb.: force 22.4% Step Time Lambda 117290000 2345800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02483e+03 1.19841e+04 2.91941e+01 6.70228e+01 -8.94513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41189e+04 -1.50891e+04 -1.23554e+05 3.05944e+04 -9.29597e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 3.49685e+00 2.07904e-04 DD step 117294999 load imb.: force 23.3% Step Time Lambda 117295000 2345900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11763e+03 1.18676e+04 1.63336e+01 6.79508e+01 -8.93889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38392e+04 -1.50172e+04 -1.23176e+05 3.08833e+04 -9.22925e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 3.88180e+01 1.94940e-04 DD step 117299999 load imb.: force 23.5% Step Time Lambda 117300000 2346000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08645e+03 1.18822e+04 2.98925e+01 6.96181e+01 -8.94627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38957e+04 -1.50831e+04 -1.23373e+05 3.05838e+04 -9.27895e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 -2.46584e+00 2.08271e-04 DD step 117304999 load imb.: force 20.6% Step Time Lambda 117305000 2346100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07546e+03 1.19456e+04 1.27429e+01 4.39982e+01 -8.96405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35997e+04 -1.52565e+04 -1.23419e+05 3.08041e+04 -9.26147e+04 Temperature Pressure (bar) Constr. rmsd 3.01699e+02 2.45403e+00 2.01195e-04 DD step 117309999 load imb.: force 22.6% Step Time Lambda 117310000 2346200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01110e+03 1.19084e+04 2.47574e+01 5.55392e+01 -8.89420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43241e+04 -1.50534e+04 -1.23320e+05 3.04251e+04 -9.28946e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 -6.07158e+01 2.01026e-04 DD step 117314999 load imb.: force 24.2% Step Time Lambda 117315000 2346300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14526e+03 1.19302e+04 1.21050e+01 4.34305e+01 -8.93818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39791e+04 -1.50918e+04 -1.23322e+05 3.04218e+04 -9.28998e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 4.07563e+01 1.95959e-04 DD step 117319999 load imb.: force 25.9% Step Time Lambda 117320000 2346400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06624e+03 1.17294e+04 1.12131e+01 5.50528e+01 -8.95656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36962e+04 -1.49766e+04 -1.23377e+05 3.02174e+04 -9.31592e+04 Temperature Pressure (bar) Constr. rmsd 2.95952e+02 -4.51510e+01 1.85032e-04 DD step 117324999 load imb.: force 23.3% Step Time Lambda 117325000 2346500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04343e+03 1.16707e+04 1.45683e+01 7.76970e+01 -8.97160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39232e+04 -1.49280e+04 -1.23761e+05 3.07622e+04 -9.29986e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 6.28900e+01 1.89946e-04 DD step 117329999 load imb.: force 21.8% Step Time Lambda 117330000 2346600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11396e+03 1.19139e+04 3.04328e+01 5.94248e+01 -8.95821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37909e+04 -1.50291e+04 -1.23284e+05 3.09502e+04 -9.23341e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 -5.47541e+01 2.02530e-04 DD step 117334999 load imb.: force 24.5% Step Time Lambda 117335000 2346700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97585e+03 1.19049e+04 1.61310e+01 4.25015e+01 -8.84535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46811e+04 -1.51541e+04 -1.23349e+05 3.07038e+04 -9.26455e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 -2.50886e+01 1.87625e-04 DD step 117339999 load imb.: force 26.3% Step Time Lambda 117340000 2346800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18399e+03 1.19405e+04 9.77520e+00 4.33126e+01 -8.93018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38496e+04 -1.51311e+04 -1.23105e+05 3.05160e+04 -9.25890e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 3.39245e+01 2.06582e-04 DD step 117344999 load imb.: force 22.6% Step Time Lambda 117345000 2346900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94839e+03 1.20729e+04 2.68045e+01 6.97209e+01 -8.91893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42871e+04 -1.51635e+04 -1.23522e+05 3.02682e+04 -9.32538e+04 Temperature Pressure (bar) Constr. rmsd 2.96450e+02 2.66746e+01 2.00694e-04 DD step 117349999 load imb.: force 23.3% Step Time Lambda 117350000 2347000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01847e+03 1.19562e+04 1.68674e+01 4.53762e+01 -8.92715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.50428e+04 -1.23693e+05 3.08043e+04 -9.28886e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 1.15499e+02 1.90457e-04 DD step 117354999 load imb.: force 26.9% Step Time Lambda 117355000 2347100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28685e+03 1.17620e+04 9.50462e+00 6.41895e+01 -8.89691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37461e+04 -1.50430e+04 -1.22636e+05 3.02923e+04 -9.23434e+04 Temperature Pressure (bar) Constr. rmsd 2.96687e+02 -6.80138e+01 1.97737e-04 DD step 117359999 load imb.: force 22.7% Step Time Lambda 117360000 2347200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05020e+03 1.16503e+04 8.74307e+00 5.21045e+01 -8.91115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37997e+04 -1.48215e+04 -1.22971e+05 3.06197e+04 -9.23517e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 2.94897e+01 1.84890e-04 DD step 117364999 load imb.: force 23.0% Step Time Lambda 117365000 2347300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96907e+03 1.18455e+04 3.44424e+01 5.09226e+01 -8.94465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34082e+04 -1.49305e+04 -1.22885e+05 3.04395e+04 -9.24458e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 -1.16765e+02 1.93724e-04 DD step 117369999 load imb.: force 26.1% Step Time Lambda 117370000 2347400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15010e+03 1.17278e+04 2.35076e+01 8.11741e+01 -8.96385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39396e+04 -1.50000e+04 -1.23595e+05 3.09789e+04 -9.26165e+04 Temperature Pressure (bar) Constr. rmsd 3.03411e+02 8.66065e+01 1.94256e-04 DD step 117374999 load imb.: force 23.8% Step Time Lambda 117375000 2347500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91987e+03 1.19709e+04 2.65392e+01 5.50930e+01 -8.90375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35899e+04 -1.50228e+04 -1.22678e+05 3.02202e+04 -9.24576e+04 Temperature Pressure (bar) Constr. rmsd 2.95979e+02 -9.16931e+01 1.87948e-04 DD step 117379999 load imb.: force 22.5% Step Time Lambda 117380000 2347600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19773e+03 1.19528e+04 1.24312e+01 5.09287e+01 -8.94104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40500e+04 -1.50895e+04 -1.23336e+05 3.07342e+04 -9.26018e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 -4.92179e+01 1.94159e-04 DD step 117384999 load imb.: force 22.7% Step Time Lambda 117385000 2347700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19682e+03 1.18400e+04 2.22104e+01 4.07308e+01 -8.95608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38783e+04 -1.51130e+04 -1.23452e+05 3.09311e+04 -9.25213e+04 Temperature Pressure (bar) Constr. rmsd 3.02942e+02 -3.03652e+01 2.09974e-04 DD step 117389999 load imb.: force 23.1% Step Time Lambda 117390000 2347800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12879e+03 1.19032e+04 1.69066e+01 6.98169e+01 -8.91046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43340e+04 -1.51667e+04 -1.23487e+05 3.07235e+04 -9.27631e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 -1.60844e+01 1.95446e-04 DD step 117394999 load imb.: force 21.9% Step Time Lambda 117395000 2347900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23501e+03 1.19650e+04 1.61168e+01 6.59456e+01 -8.94851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48521e+04 -1.50843e+04 -1.24139e+05 3.06328e+04 -9.35066e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 3.39616e+01 1.95932e-04 DD step 117399999 load imb.: force 25.9% Step Time Lambda 117400000 2348000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22632e+03 1.19244e+04 1.86025e+01 4.37943e+01 -8.95551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34074e+04 -1.49510e+04 -1.22700e+05 3.05711e+04 -9.21293e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 6.99704e+01 2.06687e-04 DD step 117404999 load imb.: force 22.1% Step Time Lambda 117405000 2348100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06105e+03 1.19468e+04 1.03495e+01 5.20733e+01 -8.90317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40872e+04 -1.51284e+04 -1.23177e+05 3.04389e+04 -9.27381e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 -3.14262e+01 1.88732e-04 DD step 117409999 load imb.: force 19.8% Step Time Lambda 117410000 2348200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04822e+03 1.20341e+04 3.38178e+01 6.02781e+01 -8.91446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36890e+04 -1.49979e+04 -1.22655e+05 3.10518e+04 -9.16032e+04 Temperature Pressure (bar) Constr. rmsd 3.04125e+02 -7.51108e+01 1.97026e-04 DD step 117414999 load imb.: force 22.5% Step Time Lambda 117415000 2348300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98843e+03 1.19480e+04 2.30415e+01 5.78972e+01 -8.88976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40987e+04 -1.50472e+04 -1.23026e+05 3.08572e+04 -9.21690e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 -1.03227e+02 1.94511e-04 DD step 117419999 load imb.: force 21.4% Step Time Lambda 117420000 2348400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85811e+03 1.19735e+04 9.18165e+00 4.75031e+01 -8.93998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42930e+04 -1.50432e+04 -1.23848e+05 3.05404e+04 -9.33073e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 -6.41937e+01 1.90305e-04 DD step 117424999 load imb.: force 20.8% Step Time Lambda 117425000 2348500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90351e+03 1.19020e+04 3.03638e+01 5.07659e+01 -8.92110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40442e+04 -1.48976e+04 -1.23266e+05 3.00679e+04 -9.31982e+04 Temperature Pressure (bar) Constr. rmsd 2.94488e+02 -1.77497e+01 1.90405e-04 DD step 117429999 load imb.: force 22.2% Step Time Lambda 117430000 2348600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19732e+03 1.17776e+04 1.19320e+01 5.65964e+01 -8.94866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41892e+04 -1.50616e+04 -1.23694e+05 3.12216e+04 -9.24724e+04 Temperature Pressure (bar) Constr. rmsd 3.05787e+02 2.96204e+01 2.11395e-04 DD step 117434999 load imb.: force 22.5% Step Time Lambda 117435000 2348700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84328e+03 1.19002e+04 1.58393e+01 5.66932e+01 -8.94355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40274e+04 -1.51259e+04 -1.23773e+05 3.09057e+04 -9.28672e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 -1.12845e+02 2.04986e-04 DD step 117439999 load imb.: force 21.0% Step Time Lambda 117440000 2348800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14331e+03 1.20156e+04 2.19368e+01 7.31670e+01 -8.94247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42421e+04 -1.50172e+04 -1.23430e+05 3.08923e+04 -9.25377e+04 Temperature Pressure (bar) Constr. rmsd 3.02562e+02 -5.60433e+01 2.04634e-04 DD step 117444999 load imb.: force 23.7% Step Time Lambda 117445000 2348900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.18038e+04 2.74046e+01 8.54120e+01 -8.88843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36258e+04 -1.50560e+04 -1.22551e+05 3.08002e+04 -9.17511e+04 Temperature Pressure (bar) Constr. rmsd 3.01660e+02 -7.41197e+01 1.97316e-04 DD step 117449999 load imb.: force 21.2% Step Time Lambda 117450000 2349000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03081e+03 1.21537e+04 2.10561e+01 5.20067e+01 -8.90507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49247e+04 -1.52287e+04 -1.23946e+05 3.05205e+04 -9.34260e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 3.86379e+01 1.92157e-04 DD step 117454999 load imb.: force 20.9% Step Time Lambda 117455000 2349100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96689e+03 1.19900e+04 1.81520e+01 5.83352e+01 -8.89086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40222e+04 -1.50642e+04 -1.22962e+05 3.03345e+04 -9.26270e+04 Temperature Pressure (bar) Constr. rmsd 2.97100e+02 -8.65087e+01 1.81864e-04 DD step 117459999 load imb.: force 25.6% Step Time Lambda 117460000 2349200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08360e+03 1.21638e+04 3.38863e+01 6.37986e+01 -8.89761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48245e+04 -1.52422e+04 -1.23698e+05 3.05183e+04 -9.31794e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 5.45050e+01 1.78688e-04 DD step 117464999 load imb.: force 25.3% Step Time Lambda 117465000 2349300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81265e+03 1.17923e+04 6.59572e+00 4.96306e+01 -8.90523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34258e+04 -1.48491e+04 -1.22666e+05 3.01822e+04 -9.24838e+04 Temperature Pressure (bar) Constr. rmsd 2.95607e+02 1.93746e+01 1.99829e-04 DD step 117469999 load imb.: force 23.0% Step Time Lambda 117470000 2349400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98206e+03 1.20332e+04 2.05554e+01 4.47571e+01 -8.97900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40658e+04 -1.49937e+04 -1.23769e+05 3.05964e+04 -9.31725e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 -1.65198e+01 2.06634e-04 DD step 117474999 load imb.: force 23.1% Step Time Lambda 117475000 2349500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92892e+03 1.19072e+04 1.60259e+01 4.36109e+01 -8.94082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38830e+04 -1.49317e+04 -1.23327e+05 3.06422e+04 -9.26848e+04 Temperature Pressure (bar) Constr. rmsd 3.00113e+02 3.75217e+01 2.01829e-04 DD step 117479999 load imb.: force 22.9% Step Time Lambda 117480000 2349600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16517e+03 1.19472e+04 2.63031e+01 4.37515e+01 -8.87950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.51167e+04 -1.22971e+05 3.08400e+04 -9.21308e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 1.97579e+01 1.90201e-04 DD step 117484999 load imb.: force 21.8% Step Time Lambda 117485000 2349700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93271e+03 1.18576e+04 2.28068e+01 7.61125e+01 -8.90487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41813e+04 -1.49385e+04 -1.23279e+05 3.03740e+04 -9.29052e+04 Temperature Pressure (bar) Constr. rmsd 2.97487e+02 7.79842e+01 1.99872e-04 DD step 117489999 load imb.: force 21.0% Step Time Lambda 117490000 2349800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19671e+03 1.16245e+04 2.36748e+01 5.14887e+01 -8.90765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40671e+04 -1.50343e+04 -1.23281e+05 3.05118e+04 -9.27697e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 -9.03671e+00 1.88513e-04 DD step 117494999 load imb.: force 22.0% Step Time Lambda 117495000 2349900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04023e+03 1.19681e+04 2.61833e+01 4.68591e+01 -8.95033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41133e+04 -1.50887e+04 -1.23624e+05 3.08114e+04 -9.28125e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 -7.57539e+00 2.03193e-04 DD step 117499999 load imb.: force 24.8% Step Time Lambda 117500000 2350000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07799e+03 1.19861e+04 1.74287e+01 6.77771e+01 -8.95077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38238e+04 -1.50436e+04 -1.23226e+05 3.05544e+04 -9.26714e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -8.84075e+01 1.97626e-04 DD step 117504999 load imb.: force 24.8% Step Time Lambda 117505000 2350100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04634e+03 1.19812e+04 1.28544e+01 5.40580e+01 -8.91905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40560e+04 -1.50992e+04 -1.23251e+05 3.11550e+04 -9.20962e+04 Temperature Pressure (bar) Constr. rmsd 3.05136e+02 -1.37613e+01 1.94065e-04 DD step 117509999 load imb.: force 26.3% Step Time Lambda 117510000 2350200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93492e+03 1.18592e+04 1.83683e+01 8.03401e+01 -8.94464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36057e+04 -1.50072e+04 -1.23166e+05 3.09809e+04 -9.21855e+04 Temperature Pressure (bar) Constr. rmsd 3.03431e+02 -4.11926e+01 1.92938e-04 DD step 117514999 load imb.: force 24.2% Step Time Lambda 117515000 2350300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88983e+03 1.21090e+04 1.63361e+01 6.00451e+01 -8.93719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42194e+04 -1.52065e+04 -1.23723e+05 3.08418e+04 -9.28808e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 5.75555e+01 1.99883e-04 DD step 117519999 load imb.: force 25.2% Step Time Lambda 117520000 2350400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97476e+03 1.18547e+04 2.22450e+01 5.21565e+01 -8.91252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40465e+04 -1.49782e+04 -1.23246e+05 3.07630e+04 -9.24831e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 4.60967e+01 1.93891e-04 DD step 117524999 load imb.: force 20.5% Step Time Lambda 117525000 2350500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04167e+03 1.18116e+04 1.18359e+01 6.77763e+01 -8.95700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34088e+04 -1.48495e+04 -1.22895e+05 3.06823e+04 -9.22132e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 2.40776e+01 2.03073e-04 DD step 117529999 load imb.: force 22.8% Step Time Lambda 117530000 2350600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16604e+03 1.20465e+04 1.14986e+01 5.08769e+01 -8.92002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39888e+04 -1.50147e+04 -1.22929e+05 3.03165e+04 -9.26123e+04 Temperature Pressure (bar) Constr. rmsd 2.96923e+02 -1.77637e+01 1.91002e-04 DD step 117534999 load imb.: force 25.1% Step Time Lambda 117535000 2350700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89148e+03 1.17349e+04 1.98172e+01 5.55340e+01 -8.95216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35273e+04 -1.46808e+04 -1.23028e+05 3.06051e+04 -9.24229e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 1.37242e+01 1.91772e-04 DD step 117539999 load imb.: force 24.8% Step Time Lambda 117540000 2350800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89872e+03 1.19628e+04 1.77685e+01 7.30000e+01 -8.90435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42372e+04 -1.49253e+04 -1.23254e+05 3.06285e+04 -9.26252e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -8.34657e+01 2.11108e-04 DD step 117544999 load imb.: force 22.9% Step Time Lambda 117545000 2350900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16057e+03 1.16949e+04 1.23955e+01 5.81457e+01 -8.88208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46936e+04 -1.49858e+04 -1.23574e+05 3.07020e+04 -9.28722e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 3.16747e+01 1.97362e-04 DD step 117549999 load imb.: force 20.7% Step Time Lambda 117550000 2351000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08987e+03 1.16542e+04 2.25548e+01 4.87650e+01 -8.91172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34354e+04 -1.48943e+04 -1.22631e+05 3.02638e+04 -9.23677e+04 Temperature Pressure (bar) Constr. rmsd 2.96407e+02 -4.85038e+01 1.90532e-04 DD step 117554999 load imb.: force 23.3% Step Time Lambda 117555000 2351100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03618e+03 1.19876e+04 2.29677e+01 5.06883e+01 -8.85708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37837e+04 -1.50658e+04 -1.22323e+05 3.05622e+04 -9.17608e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -4.52429e+01 2.02113e-04 DD step 117559999 load imb.: force 24.5% Step Time Lambda 117560000 2351200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01386e+03 1.19308e+04 1.02136e+01 4.95696e+01 -8.94978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40331e+04 -1.50112e+04 -1.23538e+05 3.07276e+04 -9.28099e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -1.76980e+01 2.00015e-04 DD step 117564999 load imb.: force 21.5% Step Time Lambda 117565000 2351300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16782e+03 1.18612e+04 2.92631e+01 5.89924e+01 -8.90540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38040e+04 -1.49582e+04 -1.22699e+05 3.07511e+04 -9.19478e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 -2.79981e+01 2.00245e-04 DD step 117569999 load imb.: force 21.5% Step Time Lambda 117570000 2351400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13040e+03 1.18630e+04 1.79382e+01 6.46518e+01 -8.90616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39939e+04 -1.49085e+04 -1.22888e+05 3.06585e+04 -9.22295e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 3.27271e+01 1.95074e-04 DD step 117574999 load imb.: force 23.6% Step Time Lambda 117575000 2351500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14237e+03 1.19430e+04 2.04311e+01 6.60149e+01 -8.94237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39190e+04 -1.50539e+04 -1.23225e+05 3.03937e+04 -9.28312e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 6.31249e+01 2.01931e-04 DD step 117579999 load imb.: force 22.9% Step Time Lambda 117580000 2351600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83898e+03 1.19250e+04 1.44693e+01 3.35791e+01 -8.83396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38339e+04 -1.49055e+04 -1.22267e+05 3.04870e+04 -9.17800e+04 Temperature Pressure (bar) Constr. rmsd 2.98593e+02 1.49680e+01 2.02236e-04 DD step 117584999 load imb.: force 22.2% Step Time Lambda 117585000 2351700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99583e+03 1.19022e+04 1.10968e+01 4.85756e+01 -8.92439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37815e+04 -1.49231e+04 -1.22991e+05 3.03272e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 2.97028e+02 -3.76333e+01 1.85164e-04 Writing checkpoint, step 117589730 at Sat Apr 4 17:39:02 2015 DD step 117589999 load imb.: force 21.8% Step Time Lambda 117590000 2351800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22056e+03 1.18066e+04 1.87646e+01 6.31895e+01 -8.90076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42970e+04 -1.49910e+04 -1.23187e+05 3.04103e+04 -9.27763e+04 Temperature Pressure (bar) Constr. rmsd 2.97841e+02 -4.52385e+00 1.96605e-04 DD step 117594999 load imb.: force 22.3% Step Time Lambda 117595000 2351900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00875e+03 1.18643e+04 1.27349e+01 5.75599e+01 -8.98559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38191e+04 -1.49973e+04 -1.23729e+05 3.05183e+04 -9.32106e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -5.70662e+01 2.05236e-04 DD step 117599999 load imb.: force 22.6% Step Time Lambda 117600000 2352000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24939e+03 1.17456e+04 1.56547e+01 6.81949e+01 -8.92419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35157e+04 -1.50043e+04 -1.22683e+05 3.12750e+04 -9.14081e+04 Temperature Pressure (bar) Constr. rmsd 3.06311e+02 -6.45284e+01 2.08938e-04 DD step 117604999 load imb.: force 22.8% Step Time Lambda 117605000 2352100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89263e+03 1.21244e+04 6.28643e+00 4.50361e+01 -8.94626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44907e+04 -1.50999e+04 -1.23985e+05 3.05913e+04 -9.33934e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 -3.10762e+01 2.02136e-04 DD step 117609999 load imb.: force 20.7% Step Time Lambda 117610000 2352200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97553e+03 1.18998e+04 1.66424e+01 5.07087e+01 -8.91216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39210e+04 -1.50217e+04 -1.23122e+05 3.08613e+04 -9.22604e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 -5.42189e+01 2.03273e-04 DD step 117614999 load imb.: force 25.9% Step Time Lambda 117615000 2352300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98305e+03 1.19643e+04 1.41294e+01 8.98348e+01 -8.89778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.50235e+04 -1.22918e+05 3.05407e+04 -9.23776e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 -3.07393e+00 1.94438e-04 DD step 117619999 load imb.: force 22.9% Step Time Lambda 117620000 2352400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13309e+03 1.17215e+04 1.10058e+01 5.00982e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37240e+04 -1.49576e+04 -1.23088e+05 3.09512e+04 -9.21366e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 2.69284e+01 2.02057e-04 DD step 117624999 load imb.: force 21.6% Step Time Lambda 117625000 2352500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91875e+03 1.19268e+04 3.37165e+01 6.59188e+01 -8.91863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40812e+04 -1.49833e+04 -1.23306e+05 3.03025e+04 -9.30031e+04 Temperature Pressure (bar) Constr. rmsd 2.96786e+02 -3.19044e+01 1.83420e-04 DD step 117629999 load imb.: force 22.5% Step Time Lambda 117630000 2352600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18338e+03 1.19415e+04 2.49183e+01 4.48237e+01 -8.91256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35799e+04 -1.51857e+04 -1.22697e+05 3.03312e+04 -9.23653e+04 Temperature Pressure (bar) Constr. rmsd 2.97068e+02 -2.89950e+01 2.06456e-04 DD step 117634999 load imb.: force 22.4% Step Time Lambda 117635000 2352700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04835e+03 1.17661e+04 1.15644e+01 5.27947e+01 -8.95541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36570e+04 -1.49685e+04 -1.23301e+05 3.08654e+04 -9.24353e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 -2.45510e+01 1.95073e-04 DD step 117639999 load imb.: force 21.8% Step Time Lambda 117640000 2352800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10238e+03 1.17792e+04 1.07972e+01 5.39130e+01 -8.95253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35694e+04 -1.49345e+04 -1.23083e+05 3.05098e+04 -9.25731e+04 Temperature Pressure (bar) Constr. rmsd 2.98817e+02 -2.68746e+01 1.88739e-04 DD step 117644999 load imb.: force 19.4% Step Time Lambda 117645000 2352900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11670e+03 1.20158e+04 3.09409e+01 7.32113e+01 -8.88555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42614e+04 -1.50135e+04 -1.22894e+05 3.05771e+04 -9.23167e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -1.14541e+01 1.97748e-04 DD step 117649999 load imb.: force 23.5% Step Time Lambda 117650000 2353000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14941e+03 1.17294e+04 1.13598e+01 3.83124e+01 -8.94256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39674e+04 -1.48653e+04 -1.23330e+05 3.06017e+04 -9.27281e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 -2.91270e+01 1.98661e-04 DD step 117654999 load imb.: force 23.6% Step Time Lambda 117655000 2353100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93490e+03 1.17218e+04 1.20705e+01 5.13775e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37519e+04 -1.50162e+04 -1.23399e+05 3.10530e+04 -9.23464e+04 Temperature Pressure (bar) Constr. rmsd 3.04136e+02 3.01648e+01 1.95029e-04 DD step 117659999 load imb.: force 25.0% Step Time Lambda 117660000 2353200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10293e+03 1.18301e+04 1.65653e+01 5.75420e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38967e+04 -1.49510e+04 -1.23159e+05 3.01943e+04 -9.29647e+04 Temperature Pressure (bar) Constr. rmsd 2.95727e+02 6.20814e+01 1.90832e-04 DD step 117664999 load imb.: force 23.5% Step Time Lambda 117665000 2353300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30123e+03 1.20374e+04 8.60901e+00 5.11304e+01 -8.90142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40663e+04 -1.50555e+04 -1.22738e+05 3.11091e+04 -9.16285e+04 Temperature Pressure (bar) Constr. rmsd 3.04686e+02 6.63804e+01 1.94315e-04 DD step 117669999 load imb.: force 24.0% Step Time Lambda 117670000 2353400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12038e+03 1.18573e+04 1.65845e+01 5.00838e+01 -8.93580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33907e+04 -1.50665e+04 -1.22771e+05 3.06549e+04 -9.21159e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 4.63680e+01 1.86921e-04 DD step 117674999 load imb.: force 25.0% Step Time Lambda 117675000 2353500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95165e+03 1.19367e+04 1.98828e+01 6.32180e+01 -8.95500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40623e+04 -1.50153e+04 -1.23656e+05 3.08986e+04 -9.27576e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 -6.43453e+01 1.94622e-04 DD step 117679999 load imb.: force 22.6% Step Time Lambda 117680000 2353600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94878e+03 1.19374e+04 1.70974e+01 5.95814e+01 -8.93511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37205e+04 -1.49442e+04 -1.23053e+05 3.09485e+04 -9.21043e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 6.38577e+00 1.98515e-04 DD step 117684999 load imb.: force 19.5% Step Time Lambda 117685000 2353700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93532e+03 1.15673e+04 1.52786e+01 7.23164e+01 -8.99741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31891e+04 -1.47406e+04 -1.23314e+05 3.03786e+04 -9.29350e+04 Temperature Pressure (bar) Constr. rmsd 2.97531e+02 -6.52417e+01 1.94340e-04 DD step 117689999 load imb.: force 23.7% Step Time Lambda 117690000 2353800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.18116e+04 2.14488e+01 4.36773e+01 -8.92099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38759e+04 -1.51089e+04 -1.23238e+05 3.05195e+04 -9.27181e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 -4.60736e+01 1.96055e-04 DD step 117694999 load imb.: force 20.4% Step Time Lambda 117695000 2353900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85565e+03 1.20323e+04 1.31816e+01 5.72636e+01 -8.88532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42564e+04 -1.51473e+04 -1.23299e+05 3.03568e+04 -9.29418e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 5.42052e+01 1.95550e-04 DD step 117699999 load imb.: force 21.5% Step Time Lambda 117700000 2354000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78382e+03 1.19406e+04 1.61886e+01 4.92757e+01 -8.90986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41326e+04 -1.49391e+04 -1.23380e+05 3.06731e+04 -9.27073e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 4.84617e+01 1.98424e-04 DD step 117704999 load imb.: force 25.8% Step Time Lambda 117705000 2354100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09127e+03 1.17389e+04 1.57177e+01 7.93858e+01 -8.90197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37041e+04 -1.50176e+04 -1.22816e+05 3.06632e+04 -9.21530e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 9.16933e-01 1.90717e-04 DD step 117709999 load imb.: force 22.4% Step Time Lambda 117710000 2354200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14783e+03 1.19256e+04 1.47534e+01 7.29448e+01 -8.91474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41982e+04 -1.51386e+04 -1.23323e+05 3.01209e+04 -9.32021e+04 Temperature Pressure (bar) Constr. rmsd 2.95007e+02 -3.94012e+01 1.87509e-04 DD step 117714999 load imb.: force 21.6% Step Time Lambda 117715000 2354300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11973e+03 1.20864e+04 1.35272e+01 6.02479e+01 -8.96915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39088e+04 -1.50408e+04 -1.23361e+05 3.11388e+04 -9.22224e+04 Temperature Pressure (bar) Constr. rmsd 3.04977e+02 -3.35637e+01 2.08540e-04 DD step 117719999 load imb.: force 21.3% Step Time Lambda 117720000 2354400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01699e+03 1.19477e+04 1.66099e+01 6.57329e+01 -8.92233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38600e+04 -1.50694e+04 -1.23106e+05 3.09312e+04 -9.21744e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 -6.01961e+01 2.01976e-04 DD step 117724999 load imb.: force 25.5% Step Time Lambda 117725000 2354500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26882e+03 1.20588e+04 1.88278e+01 5.18982e+01 -8.97024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44444e+04 -1.51249e+04 -1.23873e+05 3.05691e+04 -9.33042e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 6.89304e+01 1.94240e-04 DD step 117729999 load imb.: force 21.3% Step Time Lambda 117730000 2354600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00574e+03 1.19095e+04 1.60371e+01 6.48508e+01 -8.96325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40583e+04 -1.51144e+04 -1.23809e+05 3.01312e+04 -9.36779e+04 Temperature Pressure (bar) Constr. rmsd 2.95108e+02 3.08199e+01 1.93226e-04 DD step 117734999 load imb.: force 20.8% Step Time Lambda 117735000 2354700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96445e+03 1.18358e+04 2.03913e+01 4.37679e+01 -8.91381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37872e+04 -1.49329e+04 -1.22994e+05 3.04638e+04 -9.25301e+04 Temperature Pressure (bar) Constr. rmsd 2.98366e+02 1.03348e+01 1.91230e-04 DD step 117739999 load imb.: force 25.7% Step Time Lambda 117740000 2354800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98320e+03 1.20785e+04 1.56445e+01 5.66285e+01 -8.92739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37653e+04 -1.50815e+04 -1.22987e+05 3.06824e+04 -9.23042e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 -9.47573e+01 1.92841e-04 DD step 117744999 load imb.: force 22.4% Step Time Lambda 117745000 2354900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19015e+03 1.20753e+04 8.67278e+00 5.28810e+01 -8.96032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38955e+04 -1.49982e+04 -1.23170e+05 3.02773e+04 -9.28926e+04 Temperature Pressure (bar) Constr. rmsd 2.96539e+02 2.54471e+01 1.90290e-04 DD step 117749999 load imb.: force 21.5% Step Time Lambda 117750000 2355000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07404e+03 1.19678e+04 2.52449e+01 6.53601e+01 -8.91060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41962e+04 -1.50170e+04 -1.23187e+05 3.06972e+04 -9.24896e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 2.62341e+01 1.96796e-04 DD step 117754999 load imb.: force 22.7% Step Time Lambda 117755000 2355100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09517e+03 1.19206e+04 2.26269e+01 5.91120e+01 -8.95842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39655e+04 -1.50061e+04 -1.23458e+05 3.13306e+04 -9.21275e+04 Temperature Pressure (bar) Constr. rmsd 3.06855e+02 -2.89729e+01 1.93698e-04 DD step 117759999 load imb.: force 25.0% Step Time Lambda 117760000 2355200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05686e+03 1.19383e+04 1.96595e+01 5.88003e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41733e+04 -1.51475e+04 -1.23397e+05 3.06225e+04 -9.27742e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 -1.61816e+01 1.90962e-04 DD step 117764999 load imb.: force 25.8% Step Time Lambda 117765000 2355300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21218e+03 1.18307e+04 1.75897e+01 5.04086e+01 -8.93214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42465e+04 -1.50706e+04 -1.23528e+05 3.05161e+04 -9.30115e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 5.33263e+01 1.87482e-04 DD step 117769999 load imb.: force 20.3% Step Time Lambda 117770000 2355400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09447e+03 1.18516e+04 1.75524e+01 5.49451e+01 -8.91574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37509e+04 -1.50117e+04 -1.22901e+05 3.05740e+04 -9.23275e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 -9.48413e+00 1.99442e-04 DD step 117774999 load imb.: force 25.3% Step Time Lambda 117775000 2355500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06855e+03 1.18769e+04 9.89906e+00 5.24787e+01 -8.95774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40753e+04 -1.49177e+04 -1.23563e+05 3.04063e+04 -9.31563e+04 Temperature Pressure (bar) Constr. rmsd 2.97802e+02 -2.64894e+01 1.86936e-04 DD step 117779999 load imb.: force 21.9% Step Time Lambda 117780000 2355600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03842e+03 1.18008e+04 1.86820e+01 4.60426e+01 -8.89969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39895e+04 -1.49034e+04 -1.22986e+05 3.07150e+04 -9.22708e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 8.93220e+01 1.90581e-04 DD step 117784999 load imb.: force 22.7% Step Time Lambda 117785000 2355700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95924e+03 1.19518e+04 2.02491e+01 5.23715e+01 -8.92859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41205e+04 -1.50071e+04 -1.23430e+05 3.04650e+04 -9.29649e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 3.35156e+01 1.87149e-04 DD step 117789999 load imb.: force 21.7% Step Time Lambda 117790000 2355800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98995e+03 1.21152e+04 2.42518e+01 4.45731e+01 -8.92212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42311e+04 -1.50766e+04 -1.23355e+05 3.01052e+04 -9.32498e+04 Temperature Pressure (bar) Constr. rmsd 2.94853e+02 2.88306e+01 1.81709e-04 DD step 117794999 load imb.: force 21.8% Step Time Lambda 117795000 2355900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94632e+03 1.18021e+04 1.45532e+01 5.26152e+01 -8.93585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40913e+04 -1.49624e+04 -1.23597e+05 3.04878e+04 -9.31088e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 5.54171e+00 1.92056e-04 DD step 117799999 load imb.: force 20.4% Step Time Lambda 117800000 2356000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12961e+03 1.19941e+04 1.13849e+01 5.78985e+01 -8.93980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44063e+04 -1.51693e+04 -1.23781e+05 3.03107e+04 -9.34699e+04 Temperature Pressure (bar) Constr. rmsd 2.96867e+02 -5.92518e+01 1.92211e-04 DD step 117804999 load imb.: force 22.3% Step Time Lambda 117805000 2356100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10095e+03 1.17490e+04 1.89017e+01 6.62971e+01 -8.96781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40956e+04 -1.50125e+04 -1.23851e+05 3.03886e+04 -9.34625e+04 Temperature Pressure (bar) Constr. rmsd 2.97629e+02 4.62526e+01 2.02485e-04 DD step 117809999 load imb.: force 22.5% Step Time Lambda 117810000 2356200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16437e+03 1.18310e+04 1.45899e+01 5.02403e+01 -8.96000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39792e+04 -1.50493e+04 -1.23568e+05 3.08178e+04 -9.27505e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -3.71387e+01 1.89204e-04 DD step 117814999 load imb.: force 22.5% Step Time Lambda 117815000 2356300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82998e+03 1.17914e+04 2.57653e+01 4.75290e+01 -8.90425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37160e+04 -1.50489e+04 -1.23113e+05 3.12266e+04 -9.18862e+04 Temperature Pressure (bar) Constr. rmsd 3.05837e+02 7.94350e+01 2.18905e-04 DD step 117819999 load imb.: force 25.3% Step Time Lambda 117820000 2356400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05992e+03 1.19227e+04 1.55528e+01 4.70542e+01 -8.92529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40617e+04 -1.51806e+04 -1.23450e+05 3.05048e+04 -9.29452e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 6.51423e+01 2.00699e-04 DD step 117824999 load imb.: force 25.2% Step Time Lambda 117825000 2356500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03241e+03 1.18017e+04 2.34215e+01 5.83276e+01 -8.89992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38987e+04 -1.48873e+04 -1.22869e+05 3.05200e+04 -9.23493e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 9.88913e+01 2.01888e-04 DD step 117829999 load imb.: force 23.7% Step Time Lambda 117830000 2356600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98533e+03 1.18897e+04 1.43349e+01 6.96663e+01 -8.93205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35036e+04 -1.50315e+04 -1.22896e+05 3.04730e+04 -9.24235e+04 Temperature Pressure (bar) Constr. rmsd 2.98456e+02 4.40723e+01 1.94382e-04 DD step 117834999 load imb.: force 20.7% Step Time Lambda 117835000 2356700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07234e+03 1.18151e+04 2.06584e+01 5.12214e+01 -8.95211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40585e+04 -1.50682e+04 -1.23689e+05 3.09186e+04 -9.27700e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 -9.28619e+01 1.92679e-04 DD step 117839999 load imb.: force 19.4% Step Time Lambda 117840000 2356800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11403e+03 1.19876e+04 1.02245e+01 6.02391e+01 -8.96932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.51310e+04 -1.23873e+05 3.08110e+04 -9.30617e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 3.09231e+01 1.93374e-04 DD step 117844999 load imb.: force 19.7% Step Time Lambda 117845000 2356900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92934e+03 1.16826e+04 2.20717e+01 5.81739e+01 -8.92870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38410e+04 -1.47460e+04 -1.23182e+05 3.07745e+04 -9.24073e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 4.28642e+01 1.96417e-04 DD step 117849999 load imb.: force 25.8% Step Time Lambda 117850000 2357000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14545e+03 1.18894e+04 1.11411e+01 7.46020e+01 -8.99769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38227e+04 -1.49597e+04 -1.23639e+05 3.11195e+04 -9.25191e+04 Temperature Pressure (bar) Constr. rmsd 3.04788e+02 9.68827e+01 2.05961e-04 DD step 117854999 load imb.: force 23.2% Step Time Lambda 117855000 2357100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94924e+03 1.18386e+04 9.28986e+00 4.36364e+01 -8.90359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40949e+04 -1.49779e+04 -1.23268e+05 3.09578e+04 -9.23101e+04 Temperature Pressure (bar) Constr. rmsd 3.03205e+02 -2.98563e+01 1.87892e-04 DD step 117859999 load imb.: force 23.3% Step Time Lambda 117860000 2357200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17977e+03 1.18867e+04 1.88942e+01 7.76586e+01 -8.96368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35096e+04 -1.51195e+04 -1.23103e+05 3.03756e+04 -9.27272e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 -5.52886e+01 1.90737e-04 DD step 117864999 load imb.: force 23.9% Step Time Lambda 117865000 2357300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36066e+03 1.19641e+04 2.82532e+01 4.62647e+01 -8.99308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40182e+04 -1.51984e+04 -1.23748e+05 3.05342e+04 -9.32139e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 -7.34642e+01 1.99489e-04 DD step 117869999 load imb.: force 21.4% Step Time Lambda 117870000 2357400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13980e+03 1.20484e+04 1.38322e+01 7.35692e+01 -8.89635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46440e+04 -1.51282e+04 -1.23460e+05 3.06817e+04 -9.27784e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 -2.68257e+00 1.94967e-04 DD step 117874999 load imb.: force 22.9% Step Time Lambda 117875000 2357500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99421e+03 1.19436e+04 1.37605e+01 6.54209e+01 -8.92376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38569e+04 -1.50890e+04 -1.23167e+05 3.07213e+04 -9.24452e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -9.39297e+01 1.92468e-04 DD step 117879999 load imb.: force 22.4% Step Time Lambda 117880000 2357600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96111e+03 1.19173e+04 1.55321e+01 3.43389e+01 -8.97228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34126e+04 -1.50053e+04 -1.23212e+05 3.08442e+04 -9.23683e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 -3.13216e+01 1.92664e-04 DD step 117884999 load imb.: force 22.8% Step Time Lambda 117885000 2357700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90636e+03 1.20599e+04 2.54466e+01 4.52574e+01 -8.92773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40888e+04 -1.50151e+04 -1.23344e+05 3.08262e+04 -9.25180e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 4.17091e+01 1.97210e-04 DD step 117889999 load imb.: force 21.9% Step Time Lambda 117890000 2357800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97851e+03 1.18178e+04 1.48553e+01 4.53066e+01 -8.92885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37402e+04 -1.49431e+04 -1.23115e+05 3.02214e+04 -9.28940e+04 Temperature Pressure (bar) Constr. rmsd 2.95992e+02 -3.03793e+01 1.90292e-04 DD step 117894999 load imb.: force 22.6% Step Time Lambda 117895000 2357900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14656e+03 1.19237e+04 1.89501e+01 5.16370e+01 -8.95282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42078e+04 -1.49838e+04 -1.23579e+05 3.04134e+04 -9.31656e+04 Temperature Pressure (bar) Constr. rmsd 2.97872e+02 4.69993e+01 1.92387e-04 DD step 117899999 load imb.: force 21.2% Step Time Lambda 117900000 2358000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85400e+03 1.18521e+04 1.10760e+01 8.13050e+01 -8.90098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.49478e+04 -1.23405e+05 3.07566e+04 -9.26481e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 -6.93797e+01 2.02580e-04 DD step 117904999 load imb.: force 21.7% Step Time Lambda 117905000 2358100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94954e+03 1.17799e+04 2.00687e+01 5.74503e+01 -8.96803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41281e+04 -1.48823e+04 -1.23884e+05 3.04846e+04 -9.33991e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 6.95526e+01 1.85711e-04 DD step 117909999 load imb.: force 25.3% Step Time Lambda 117910000 2358200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13870e+03 1.19194e+04 2.55314e+01 6.78648e+01 -8.97289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30725e+04 -1.50329e+04 -1.22683e+05 3.05424e+04 -9.21404e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 2.26311e+01 1.84808e-04 DD step 117914999 load imb.: force 20.2% Step Time Lambda 117915000 2358300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09551e+03 1.20072e+04 3.02690e+00 6.63324e+01 -8.94784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38970e+04 -1.50418e+04 -1.23245e+05 3.07180e+04 -9.25272e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 -6.58086e+01 1.95622e-04 DD step 117919999 load imb.: force 23.1% Step Time Lambda 117920000 2358400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17437e+03 1.19629e+04 1.22266e+01 5.50007e+01 -8.94997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34168e+04 -1.50245e+04 -1.22736e+05 3.10235e+04 -9.17129e+04 Temperature Pressure (bar) Constr. rmsd 3.03848e+02 3.10446e+01 2.04930e-04 DD step 117924999 load imb.: force 25.8% Step Time Lambda 117925000 2358500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06233e+03 1.18170e+04 1.85255e+01 6.75416e+01 -8.93178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38312e+04 -1.50091e+04 -1.23193e+05 3.03489e+04 -9.28439e+04 Temperature Pressure (bar) Constr. rmsd 2.97240e+02 -3.21437e+01 1.92055e-04 DD step 117929999 load imb.: force 25.3% Step Time Lambda 117930000 2358600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10594e+03 1.18666e+04 1.45470e+01 3.93468e+01 -9.02785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32627e+04 -1.49550e+04 -1.23470e+05 3.00598e+04 -9.34101e+04 Temperature Pressure (bar) Constr. rmsd 2.94409e+02 -6.53296e+01 1.79930e-04 DD step 117934999 load imb.: force 19.8% Step Time Lambda 117935000 2358700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99722e+03 1.19566e+04 1.56189e+01 5.33795e+01 -8.95540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43888e+04 -1.49347e+04 -1.23855e+05 3.05595e+04 -9.32952e+04 Temperature Pressure (bar) Constr. rmsd 2.99303e+02 -2.68364e+01 1.87940e-04 DD step 117939999 load imb.: force 20.1% Step Time Lambda 117940000 2358800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96960e+03 1.17662e+04 1.74318e+01 5.65974e+01 -8.94267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48175e+04 -1.51305e+04 -1.24565e+05 3.02252e+04 -9.43396e+04 Temperature Pressure (bar) Constr. rmsd 2.96029e+02 -3.33278e+01 1.83595e-04 DD step 117944999 load imb.: force 20.8% Step Time Lambda 117945000 2358900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94093e+03 1.19397e+04 1.84064e+01 4.41585e+01 -8.92919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41177e+04 -1.50222e+04 -1.23489e+05 3.04849e+04 -9.30037e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 -8.04293e+00 1.97940e-04 DD step 117949999 load imb.: force 21.4% Step Time Lambda 117950000 2359000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00315e+03 1.19104e+04 1.75494e+01 5.26607e+01 -8.86543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42136e+04 -1.50307e+04 -1.22915e+05 3.03061e+04 -9.26088e+04 Temperature Pressure (bar) Constr. rmsd 2.96821e+02 7.17664e+01 1.95798e-04 DD step 117954999 load imb.: force 25.6% Step Time Lambda 117955000 2359100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94376e+03 1.17534e+04 2.46972e+01 5.15425e+01 -8.90198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39450e+04 -1.50831e+04 -1.23274e+05 3.08014e+04 -9.24730e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 6.47499e+01 1.99831e-04 DD step 117959999 load imb.: force 22.6% Step Time Lambda 117960000 2359200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15220e+03 1.18036e+04 3.03755e+01 7.72108e+01 -8.95648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39325e+04 -1.50191e+04 -1.23453e+05 3.07851e+04 -9.26679e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 -4.06578e+01 1.96262e-04 DD step 117964999 load imb.: force 26.0% Step Time Lambda 117965000 2359300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01291e+03 1.18330e+04 7.54698e+00 4.60631e+01 -8.96446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.49957e+04 -1.23623e+05 3.05646e+04 -9.30584e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -1.80971e+01 2.01677e-04 DD step 117969999 load imb.: force 24.3% Step Time Lambda 117970000 2359400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99141e+03 1.17064e+04 2.06407e+01 5.42002e+01 -8.94853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35870e+04 -1.48700e+04 -1.23170e+05 3.09995e+04 -9.21702e+04 Temperature Pressure (bar) Constr. rmsd 3.03612e+02 1.60613e+01 2.14516e-04 DD step 117974999 load imb.: force 18.9% Step Time Lambda 117975000 2359500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18074e+03 1.20168e+04 1.18740e+01 4.60943e+01 -8.94535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40205e+04 -1.50252e+04 -1.23244e+05 3.08120e+04 -9.24316e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 1.02965e+01 1.97648e-04 DD step 117979999 load imb.: force 21.6% Step Time Lambda 117980000 2359600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98055e+03 1.21894e+04 1.23372e+01 4.10196e+01 -8.91578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41500e+04 -1.50593e+04 -1.23144e+05 3.07468e+04 -9.23970e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 1.60943e+01 1.95535e-04 DD step 117984999 load imb.: force 23.2% Step Time Lambda 117985000 2359700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29142e+03 1.18308e+04 1.93523e+01 6.16750e+01 -8.92862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38674e+04 -1.51505e+04 -1.23101e+05 3.10473e+04 -9.20535e+04 Temperature Pressure (bar) Constr. rmsd 3.04081e+02 -3.13309e+01 2.00620e-04 DD step 117989999 load imb.: force 21.9% Step Time Lambda 117990000 2359800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10286e+03 1.18302e+04 1.21391e+01 4.05487e+01 -8.97032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39911e+04 -1.50225e+04 -1.23731e+05 3.07193e+04 -9.30117e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 -4.65584e+01 1.93545e-04 DD step 117994999 load imb.: force 25.2% Step Time Lambda 117995000 2359900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14542e+03 1.18758e+04 1.41870e+01 4.79472e+01 -8.91941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43062e+04 -1.52344e+04 -1.23651e+05 3.01900e+04 -9.34614e+04 Temperature Pressure (bar) Constr. rmsd 2.95684e+02 9.10669e+01 1.92691e-04 DD step 117999999 load imb.: force 21.3% Step Time Lambda 118000000 2360000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04399e+03 1.20392e+04 2.73438e+01 5.13013e+01 -8.91182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44025e+04 -1.50145e+04 -1.23373e+05 3.00522e+04 -9.33211e+04 Temperature Pressure (bar) Constr. rmsd 2.94335e+02 2.18237e+01 2.00839e-04 DD step 118004999 load imb.: force 26.3% Step Time Lambda 118005000 2360100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22362e+03 1.17505e+04 1.38666e+01 6.23817e+01 -8.95478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42253e+04 -1.50335e+04 -1.23756e+05 3.04978e+04 -9.32584e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -2.53568e+00 1.87638e-04 DD step 118009999 load imb.: force 22.8% Step Time Lambda 118010000 2360200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08901e+03 1.17924e+04 1.97048e+01 5.63406e+01 -8.92387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32217e+04 -1.47331e+04 -1.22236e+05 3.09255e+04 -9.13106e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 -2.76309e+01 1.93069e-04 DD step 118014999 load imb.: force 26.7% Step Time Lambda 118015000 2360300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18995e+03 1.16975e+04 1.22795e+01 4.40635e+01 -8.88099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.49972e+04 -1.22833e+05 3.07722e+04 -9.20610e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 1.04172e+02 1.98866e-04 DD step 118019999 load imb.: force 26.7% Step Time Lambda 118020000 2360400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11658e+03 1.19784e+04 1.85138e+01 7.07210e+01 -8.99148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42285e+04 -1.51276e+04 -1.24087e+05 3.08621e+04 -9.32246e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 -5.86848e+01 2.02768e-04 DD step 118024999 load imb.: force 23.0% Step Time Lambda 118025000 2360500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05699e+03 1.18372e+04 2.99425e+01 3.15098e+01 -8.91960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34127e+04 -1.50080e+04 -1.22661e+05 3.05626e+04 -9.20985e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 -1.94020e+01 1.89646e-04 DD step 118029999 load imb.: force 21.1% Step Time Lambda 118030000 2360600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18107e+03 1.17100e+04 1.96749e+01 6.59230e+01 -8.92212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37046e+04 -1.50278e+04 -1.22977e+05 3.05241e+04 -9.24528e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 2.31529e+01 1.90774e-04 DD step 118034999 load imb.: force 25.3% Step Time Lambda 118035000 2360700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16661e+03 1.17465e+04 1.99747e+01 4.88339e+01 -8.90189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33744e+04 -1.47744e+04 -1.22186e+05 3.08374e+04 -9.13484e+04 Temperature Pressure (bar) Constr. rmsd 3.02025e+02 -6.13885e+01 1.89308e-04 DD step 118039999 load imb.: force 24.7% Step Time Lambda 118040000 2360800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82208e+03 1.19426e+04 2.82520e+01 5.03689e+01 -8.85451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39599e+04 -1.49297e+04 -1.22591e+05 3.08315e+04 -9.17599e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 -3.42069e+01 2.07242e-04 DD step 118044999 load imb.: force 27.3% Step Time Lambda 118045000 2360900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79800e+03 1.19164e+04 1.53002e+01 5.93844e+01 -8.92016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33867e+04 -1.48638e+04 -1.22663e+05 3.00102e+04 -9.26528e+04 Temperature Pressure (bar) Constr. rmsd 2.93923e+02 -2.37861e+01 1.97691e-04 DD step 118049999 load imb.: force 22.6% Step Time Lambda 118050000 2361000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21138e+03 1.19999e+04 6.61620e+00 4.89248e+01 -8.96582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40702e+04 -1.51964e+04 -1.23658e+05 3.07884e+04 -9.28695e+04 Temperature Pressure (bar) Constr. rmsd 3.01545e+02 -1.44435e+01 1.95627e-04 Writing checkpoint, step 118053780 at Sat Apr 4 17:54:02 2015 DD step 118054999 load imb.: force 25.0% Step Time Lambda 118055000 2361100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09432e+03 1.18062e+04 2.27556e+01 5.65823e+01 -8.93086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37403e+04 -1.49124e+04 -1.22981e+05 3.03366e+04 -9.26449e+04 Temperature Pressure (bar) Constr. rmsd 2.97120e+02 1.38532e+02 1.83642e-04 DD step 118059999 load imb.: force 27.2% Step Time Lambda 118060000 2361200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14888e+03 1.18599e+04 7.26227e+00 5.41293e+01 -8.88372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36314e+04 -1.50064e+04 -1.22405e+05 3.10926e+04 -9.13123e+04 Temperature Pressure (bar) Constr. rmsd 3.04525e+02 8.19550e+01 2.03194e-04 DD step 118064999 load imb.: force 28.3% Step Time Lambda 118065000 2361300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81266e+03 1.18286e+04 1.71519e+01 6.01789e+01 -8.87159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39245e+04 -1.50015e+04 -1.22923e+05 3.05195e+04 -9.24038e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 1.07017e+01 1.88273e-04 DD step 118069999 load imb.: force 24.9% Step Time Lambda 118070000 2361400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96994e+03 1.17907e+04 2.11739e+01 8.14506e+01 -8.91946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39203e+04 -1.50353e+04 -1.23287e+05 3.08209e+04 -9.24661e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 -1.59145e+01 1.95959e-04 DD step 118074999 load imb.: force 24.2% Step Time Lambda 118075000 2361500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02976e+03 1.18701e+04 3.16814e+01 7.99291e+01 -8.94630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43336e+04 -1.49409e+04 -1.23726e+05 3.06928e+04 -9.30333e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 5.80913e+01 1.97580e-04 DD step 118079999 load imb.: force 26.1% Step Time Lambda 118080000 2361600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07937e+03 1.19377e+04 8.02057e+00 6.99624e+01 -8.92265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44579e+04 -1.50100e+04 -1.23599e+05 3.09855e+04 -9.26138e+04 Temperature Pressure (bar) Constr. rmsd 3.03476e+02 4.86172e+01 2.02993e-04 DD step 118084999 load imb.: force 22.2% Step Time Lambda 118085000 2361700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75692e+03 1.18823e+04 1.13246e+01 5.15122e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37581e+04 -1.49688e+04 -1.23385e+05 3.07659e+04 -9.26188e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 -1.79999e+01 1.95714e-04 DD step 118089999 load imb.: force 24.3% Step Time Lambda 118090000 2361800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19607e+03 1.19402e+04 1.48853e+01 5.43654e+01 -8.88425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39820e+04 -1.51661e+04 -1.22785e+05 3.08019e+04 -9.19831e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 -2.66155e+01 2.09319e-04 DD step 118094999 load imb.: force 24.2% Step Time Lambda 118095000 2361900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13916e+03 1.19451e+04 9.45354e+00 4.74615e+01 -8.94917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43529e+04 -1.51122e+04 -1.23816e+05 3.04543e+04 -9.33613e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 -7.05883e+00 1.90088e-04 DD step 118099999 load imb.: force 23.4% Step Time Lambda 118100000 2362000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90246e+03 1.17384e+04 1.94408e+01 6.91304e+01 -8.96140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37483e+04 -1.48797e+04 -1.23513e+05 3.06907e+04 -9.28220e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 5.75100e+01 2.04500e-04 DD step 118104999 load imb.: force 26.2% Step Time Lambda 118105000 2362100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08040e+03 1.19444e+04 1.42679e+01 5.98912e+01 -8.94762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39281e+04 -1.50094e+04 -1.23315e+05 3.05773e+04 -9.27375e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 -5.01897e+00 1.94636e-04 DD step 118109999 load imb.: force 25.4% Step Time Lambda 118110000 2362200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96105e+03 1.18448e+04 1.48827e+01 7.03727e+01 -8.94719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38786e+04 -1.49562e+04 -1.23416e+05 3.09497e+04 -9.24660e+04 Temperature Pressure (bar) Constr. rmsd 3.03124e+02 -8.30285e+01 1.90822e-04 DD step 118114999 load imb.: force 23.1% Step Time Lambda 118115000 2362300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00718e+03 1.18943e+04 3.02366e+01 8.77539e+01 -8.93012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38226e+04 -1.50841e+04 -1.23188e+05 3.06833e+04 -9.25052e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 1.04280e+01 2.02255e-04 DD step 118119999 load imb.: force 23.0% Step Time Lambda 118120000 2362400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01171e+03 1.18552e+04 1.74302e+01 5.22695e+01 -8.85734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40099e+04 -1.49849e+04 -1.22632e+05 3.07061e+04 -9.19256e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 -4.59312e+01 2.00095e-04 DD step 118124999 load imb.: force 20.6% Step Time Lambda 118125000 2362500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11198e+03 1.19294e+04 2.94946e+01 6.46275e+01 -8.92426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33157e+04 -1.50795e+04 -1.22502e+05 3.06332e+04 -9.18690e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 -7.44040e+01 1.97827e-04 DD step 118129999 load imb.: force 23.3% Step Time Lambda 118130000 2362600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14491e+03 1.18182e+04 2.17697e+01 5.40262e+01 -8.88340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39677e+04 -1.49788e+04 -1.22742e+05 3.04658e+04 -9.22757e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 3.04987e+01 1.98307e-04 DD step 118134999 load imb.: force 20.8% Step Time Lambda 118135000 2362700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04047e+03 1.20115e+04 2.49338e+01 7.94679e+01 -8.97742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40190e+04 -1.49918e+04 -1.23629e+05 3.08084e+04 -9.28203e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 7.88935e+01 2.01655e-04 DD step 118139999 load imb.: force 19.7% Step Time Lambda 118140000 2362800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23919e+03 1.19000e+04 1.92535e+01 6.37490e+01 -8.97501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44089e+04 -1.50712e+04 -1.24008e+05 3.10175e+04 -9.29905e+04 Temperature Pressure (bar) Constr. rmsd 3.03789e+02 1.90071e+01 2.05097e-04 DD step 118144999 load imb.: force 24.9% Step Time Lambda 118145000 2362900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17381e+03 1.19379e+04 2.96594e+01 6.30002e+01 -8.95276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41232e+04 -1.50704e+04 -1.23517e+05 3.08246e+04 -9.26923e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 -1.23500e+02 2.01676e-04 DD step 118149999 load imb.: force 21.3% Step Time Lambda 118150000 2363000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89903e+03 1.18069e+04 1.56913e+01 6.16725e+01 -8.91875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41917e+04 -1.48840e+04 -1.23480e+05 3.07237e+04 -9.27563e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 -1.92949e+01 1.94861e-04 DD step 118154999 load imb.: force 23.1% Step Time Lambda 118155000 2363100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82693e+03 1.20828e+04 2.56503e+01 6.98477e+01 -8.95625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38243e+04 -1.49677e+04 -1.23349e+05 3.10014e+04 -9.23478e+04 Temperature Pressure (bar) Constr. rmsd 3.03631e+02 -6.88358e+01 1.92774e-04 DD step 118159999 load imb.: force 27.2% Step Time Lambda 118160000 2363200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80118e+03 1.18728e+04 2.08396e+01 5.15556e+01 -8.83449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40614e+04 -1.49532e+04 -1.22613e+05 3.06324e+04 -9.19808e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 -3.92671e+01 2.04685e-04 DD step 118164999 load imb.: force 27.9% Step Time Lambda 118165000 2363300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16943e+03 1.17969e+04 1.43863e+01 5.86740e+01 -8.86916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40010e+04 -1.51363e+04 -1.22790e+05 3.07816e+04 -9.20081e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 -3.26062e+01 2.06457e-04 DD step 118169999 load imb.: force 23.4% Step Time Lambda 118170000 2363400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89698e+03 1.17990e+04 1.34580e+01 7.03734e+01 -8.91253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38154e+04 -1.49159e+04 -1.23077e+05 3.03820e+04 -9.26949e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 -3.04673e+01 2.02695e-04 DD step 118174999 load imb.: force 22.3% Step Time Lambda 118175000 2363500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06001e+03 1.19701e+04 1.78442e+01 6.77443e+01 -8.93658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35283e+04 -1.50601e+04 -1.22838e+05 3.04158e+04 -9.24225e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 1.33962e+01 1.88809e-04 DD step 118179999 load imb.: force 22.7% Step Time Lambda 118180000 2363600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01006e+03 1.18469e+04 1.17212e+01 6.42865e+01 -8.93884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38359e+04 -1.49490e+04 -1.23240e+05 3.06489e+04 -9.25915e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 1.13732e+02 2.00765e-04 DD step 118184999 load imb.: force 23.3% Step Time Lambda 118185000 2363700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10827e+03 1.17477e+04 1.64282e+01 7.95029e+01 -8.90308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35485e+04 -1.51281e+04 -1.22755e+05 3.08339e+04 -9.19215e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 -7.01507e+01 1.88293e-04 DD step 118189999 load imb.: force 24.5% Step Time Lambda 118190000 2363800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06996e+03 1.17841e+04 1.84907e+01 5.96734e+01 -8.91654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39799e+04 -1.49650e+04 -1.23178e+05 3.11985e+04 -9.19794e+04 Temperature Pressure (bar) Constr. rmsd 3.05562e+02 -8.24997e+01 1.99988e-04 DD step 118194999 load imb.: force 23.9% Step Time Lambda 118195000 2363900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90288e+03 1.19847e+04 1.81241e+01 7.70826e+01 -8.91639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47776e+04 -1.52263e+04 -1.24185e+05 3.08721e+04 -9.33130e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 -1.13839e+02 1.97826e-04 DD step 118199999 load imb.: force 22.3% Step Time Lambda 118200000 2364000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06218e+03 1.20377e+04 1.67693e+01 5.87185e+01 -8.89050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44027e+04 -1.50998e+04 -1.23232e+05 3.04376e+04 -9.27945e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 4.97891e+01 1.95044e-04 DD step 118204999 load imb.: force 19.9% Step Time Lambda 118205000 2364100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18736e+03 1.16642e+04 1.39178e+01 6.40575e+01 -8.88800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35554e+04 -1.49399e+04 -1.22446e+05 3.07408e+04 -9.17049e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 3.04570e+01 1.93831e-04 DD step 118209999 load imb.: force 28.8% Step Time Lambda 118210000 2364200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09698e+03 1.19948e+04 1.26101e+01 5.48829e+01 -8.90170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35376e+04 -1.50694e+04 -1.22465e+05 3.04065e+04 -9.20582e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 2.50809e+01 1.96232e-04 DD step 118214999 load imb.: force 21.7% Step Time Lambda 118215000 2364300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09427e+03 1.18314e+04 1.82665e+01 5.83488e+01 -8.88930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38000e+04 -1.50342e+04 -1.22725e+05 3.11644e+04 -9.15606e+04 Temperature Pressure (bar) Constr. rmsd 3.05228e+02 -6.62831e+01 2.05741e-04 DD step 118219999 load imb.: force 23.8% Step Time Lambda 118220000 2364400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06194e+03 1.20289e+04 1.38139e+01 5.26170e+01 -8.87755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41968e+04 -1.50332e+04 -1.22848e+05 3.04880e+04 -9.23602e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 3.21414e+01 1.89870e-04 DD step 118224999 load imb.: force 21.3% Step Time Lambda 118225000 2364500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90154e+03 1.18950e+04 1.58190e+01 4.53394e+01 -8.96892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38128e+04 -1.49788e+04 -1.23623e+05 3.05540e+04 -9.30692e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 -4.13662e+01 1.91818e-04 DD step 118229999 load imb.: force 19.4% Step Time Lambda 118230000 2364600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96002e+03 1.17805e+04 1.12861e+01 6.40805e+01 -8.88244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35531e+04 -1.48819e+04 -1.22443e+05 3.09487e+04 -9.14948e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 8.14413e+01 1.89642e-04 DD step 118234999 load imb.: force 23.2% Step Time Lambda 118235000 2364700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81419e+03 1.17656e+04 2.45678e+01 6.48076e+01 -8.87498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38270e+04 -1.49299e+04 -1.22838e+05 2.99688e+04 -9.28687e+04 Temperature Pressure (bar) Constr. rmsd 2.93518e+02 -1.39327e+01 1.83709e-04 DD step 118239999 load imb.: force 21.2% Step Time Lambda 118240000 2364800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05693e+03 1.20990e+04 9.64300e+00 7.57066e+01 -8.93079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38811e+04 -1.49782e+04 -1.22926e+05 3.06139e+04 -9.23120e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 3.47463e+01 1.88286e-04 DD step 118244999 load imb.: force 23.1% Step Time Lambda 118245000 2364900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96301e+03 1.18190e+04 1.32042e+01 8.75524e+01 -8.97120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40145e+04 -1.48241e+04 -1.23668e+05 3.06240e+04 -9.30437e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 1.30512e+01 1.79911e-04 DD step 118249999 load imb.: force 25.9% Step Time Lambda 118250000 2365000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06309e+03 1.19203e+04 1.07107e+01 7.14329e+01 -8.92569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46027e+04 -1.49845e+04 -1.23779e+05 3.03755e+04 -9.34030e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 7.38655e+01 1.96586e-04 DD step 118254999 load imb.: force 23.5% Step Time Lambda 118255000 2365100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05415e+03 1.20280e+04 1.74723e+01 3.94185e+01 -8.90209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50541e+04 -1.52772e+04 -1.24213e+05 3.06792e+04 -9.35340e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 3.42460e+01 1.90849e-04 DD step 118259999 load imb.: force 20.9% Step Time Lambda 118260000 2365200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00254e+03 1.19042e+04 1.52118e+01 8.07657e+01 -8.95102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38883e+04 -1.50264e+04 -1.23422e+05 3.05815e+04 -9.28407e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 -5.30363e+01 1.89115e-04 DD step 118264999 load imb.: force 21.0% Step Time Lambda 118265000 2365300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07186e+03 1.16383e+04 2.27331e+01 8.51087e+01 -8.96262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30394e+04 -1.49242e+04 -1.22772e+05 3.08666e+04 -9.19052e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 -3.32478e+01 1.96508e-04 DD step 118269999 load imb.: force 25.8% Step Time Lambda 118270000 2365400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94081e+03 1.19979e+04 2.20441e+01 5.29540e+01 -8.89048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42578e+04 -1.49683e+04 -1.23117e+05 3.05851e+04 -9.25321e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 -2.11232e+01 1.94818e-04 DD step 118274999 load imb.: force 22.4% Step Time Lambda 118275000 2365500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13465e+03 1.21039e+04 1.32134e+01 5.15601e+01 -8.93902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44544e+04 -1.51424e+04 -1.23684e+05 3.05496e+04 -9.31341e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 -6.77131e+01 1.99153e-04 DD step 118279999 load imb.: force 29.2% Step Time Lambda 118280000 2365600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94954e+03 1.19264e+04 1.26686e+01 4.95002e+01 -8.88804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37565e+04 -1.49903e+04 -1.22689e+05 3.02206e+04 -9.24684e+04 Temperature Pressure (bar) Constr. rmsd 2.95984e+02 3.67735e+01 1.92533e-04 DD step 118284999 load imb.: force 20.7% Step Time Lambda 118285000 2365700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08490e+03 1.18063e+04 1.84792e+01 4.94487e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41980e+04 -1.48969e+04 -1.23395e+05 3.08247e+04 -9.25707e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 -5.60649e+00 2.01221e-04 DD step 118289999 load imb.: force 23.6% Step Time Lambda 118290000 2365800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88828e+03 1.18441e+04 8.50257e+00 7.35598e+01 -8.97183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44494e+04 -1.50063e+04 -1.24360e+05 3.05987e+04 -9.37609e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 8.52453e+00 1.87441e-04 DD step 118294999 load imb.: force 22.4% Step Time Lambda 118295000 2365900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03084e+03 1.20234e+04 1.20258e+01 4.74206e+01 -8.85026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51985e+04 -1.52172e+04 -1.23805e+05 3.06762e+04 -9.31283e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 6.37360e+01 1.99137e-04 DD step 118299999 load imb.: force 22.0% Step Time Lambda 118300000 2366000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06329e+03 1.19809e+04 1.61069e+01 5.82573e+01 -8.86347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40396e+04 -1.51045e+04 -1.22660e+05 3.10263e+04 -9.16340e+04 Temperature Pressure (bar) Constr. rmsd 3.03875e+02 8.08094e+00 1.99068e-04 DD step 118304999 load imb.: force 22.4% Step Time Lambda 118305000 2366100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10684e+03 1.18854e+04 1.52005e+01 4.44258e+01 -8.88945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.49378e+04 -1.22725e+05 3.06555e+04 -9.20697e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 -2.03004e+01 1.99906e-04 DD step 118309999 load imb.: force 25.3% Step Time Lambda 118310000 2366200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10052e+03 1.18960e+04 9.56760e+00 6.45279e+01 -8.87083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37089e+04 -1.50582e+04 -1.22405e+05 3.04408e+04 -9.19640e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 6.56531e+01 1.98820e-04 DD step 118314999 load imb.: force 27.8% Step Time Lambda 118315000 2366300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07060e+03 1.19153e+04 1.21429e+01 6.91212e+01 -8.86494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40719e+04 -1.50833e+04 -1.22737e+05 3.07251e+04 -9.20124e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -4.33896e+00 2.01164e-04 DD step 118319999 load imb.: force 22.6% Step Time Lambda 118320000 2366400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89763e+03 1.21270e+04 4.04647e+01 4.82705e+01 -8.88615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43301e+04 -1.51541e+04 -1.23232e+05 3.06078e+04 -9.26244e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 1.82862e+01 1.92276e-04 DD step 118324999 load imb.: force 24.0% Step Time Lambda 118325000 2366500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99333e+03 1.19017e+04 2.04117e+01 5.09252e+01 -8.93142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36763e+04 -1.50292e+04 -1.23053e+05 3.03950e+04 -9.26585e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 -4.41090e+01 2.01186e-04 DD step 118329999 load imb.: force 22.0% Step Time Lambda 118330000 2366600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12139e+03 1.16792e+04 1.62041e+01 4.66025e+01 -8.93370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38774e+04 -1.49768e+04 -1.23328e+05 3.06851e+04 -9.26427e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 6.48709e+01 2.06135e-04 DD step 118334999 load imb.: force 23.9% Step Time Lambda 118335000 2366700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17369e+03 1.18812e+04 1.34638e+01 5.47122e+01 -8.83286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40313e+04 -1.51102e+04 -1.22347e+05 3.09917e+04 -9.13554e+04 Temperature Pressure (bar) Constr. rmsd 3.03536e+02 3.24553e+01 1.95433e-04 DD step 118339999 load imb.: force 21.5% Step Time Lambda 118340000 2366800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10586e+03 1.20099e+04 2.31983e+01 4.14337e+01 -8.94217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35095e+04 -1.48194e+04 -1.22570e+05 3.03505e+04 -9.22197e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 3.89347e+01 1.93953e-04 DD step 118344999 load imb.: force 23.1% Step Time Lambda 118345000 2366900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99793e+03 1.20462e+04 1.38580e+01 6.30401e+01 -8.94682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41362e+04 -1.50135e+04 -1.23497e+05 3.06966e+04 -9.28003e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -6.54651e+01 1.93092e-04 DD step 118349999 load imb.: force 21.5% Step Time Lambda 118350000 2367000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15397e+03 1.18431e+04 1.63651e+01 5.03065e+01 -8.94901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43066e+04 -1.49947e+04 -1.23728e+05 3.02420e+04 -9.34855e+04 Temperature Pressure (bar) Constr. rmsd 2.96194e+02 7.67698e+01 1.96217e-04 DD step 118354999 load imb.: force 23.2% Step Time Lambda 118355000 2367100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95689e+03 1.19672e+04 1.98586e+01 3.86313e+01 -8.94168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42021e+04 -1.49857e+04 -1.23622e+05 3.06425e+04 -9.29796e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 -1.46367e+02 1.96904e-04 DD step 118359999 load imb.: force 20.9% Step Time Lambda 118360000 2367200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19462e+03 1.19351e+04 1.37193e+01 5.83259e+01 -8.89931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41911e+04 -1.51301e+04 -1.23113e+05 3.03031e+04 -9.28095e+04 Temperature Pressure (bar) Constr. rmsd 2.96792e+02 -4.39719e+01 1.98197e-04 DD step 118364999 load imb.: force 23.8% Step Time Lambda 118365000 2367300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02564e+03 1.18576e+04 1.13624e+01 6.72242e+01 -8.93770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36613e+04 -1.51119e+04 -1.23188e+05 3.04459e+04 -9.27424e+04 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 1.91014e+00 1.89908e-04 DD step 118369999 load imb.: force 22.3% Step Time Lambda 118370000 2367400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01723e+03 1.18388e+04 2.44630e+01 7.19929e+01 -8.90706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35848e+04 -1.49294e+04 -1.22632e+05 3.06456e+04 -9.19867e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 -1.57232e+00 1.89256e-04 DD step 118374999 load imb.: force 23.3% Step Time Lambda 118375000 2367500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45880e+03 1.17892e+04 2.01996e+01 4.60265e+01 -8.93020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41393e+04 -1.49168e+04 -1.23044e+05 3.05867e+04 -9.24571e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -1.63435e+01 2.05139e-04 DD step 118379999 load imb.: force 19.7% Step Time Lambda 118380000 2367600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13038e+03 1.19162e+04 1.70764e+01 6.36318e+01 -8.91559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39189e+04 -1.50088e+04 -1.22956e+05 3.03153e+04 -9.26410e+04 Temperature Pressure (bar) Constr. rmsd 2.96912e+02 -1.23475e+01 1.90566e-04 DD step 118384999 load imb.: force 24.7% Step Time Lambda 118385000 2367700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13683e+03 1.21373e+04 1.37464e+01 3.25277e+01 -8.92326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40539e+04 -1.51995e+04 -1.23166e+05 3.08374e+04 -9.23281e+04 Temperature Pressure (bar) Constr. rmsd 3.02025e+02 5.29059e+01 1.95097e-04 DD step 118389999 load imb.: force 32.0% Step Time Lambda 118390000 2367800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98589e+03 1.20205e+04 1.35143e+01 6.19019e+01 -8.90405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43862e+04 -1.52265e+04 -1.23571e+05 3.05389e+04 -9.30325e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 5.34209e+00 1.97402e-04 DD step 118394999 load imb.: force 19.3% Step Time Lambda 118395000 2367900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10667e+03 1.16965e+04 2.20365e+01 5.04121e+01 -8.90289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37565e+04 -1.49439e+04 -1.22854e+05 3.01168e+04 -9.27368e+04 Temperature Pressure (bar) Constr. rmsd 2.94967e+02 6.29367e+01 1.93784e-04 DD step 118399999 load imb.: force 21.9% Step Time Lambda 118400000 2368000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24594e+03 1.18212e+04 2.27706e+01 5.79437e+01 -8.98397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32984e+04 -1.49630e+04 -1.22953e+05 3.05479e+04 -9.24054e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 5.05642e+01 1.88175e-04 DD step 118404999 load imb.: force 25.8% Step Time Lambda 118405000 2368100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05123e+03 1.17621e+04 2.26507e+01 6.23307e+01 -8.92686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35279e+04 -1.49172e+04 -1.22815e+05 3.06028e+04 -9.22126e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 -3.12016e+01 1.98024e-04 DD step 118409999 load imb.: force 26.0% Step Time Lambda 118410000 2368200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07247e+03 1.21714e+04 2.75535e+01 6.67851e+01 -8.89889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50156e+04 -1.51951e+04 -1.23861e+05 3.06112e+04 -9.32502e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 2.68224e+01 1.90368e-04 DD step 118414999 load imb.: force 25.7% Step Time Lambda 118415000 2368300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12469e+03 1.16888e+04 1.97017e+01 5.14706e+01 -8.90250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31600e+04 -1.49793e+04 -1.22280e+05 3.03515e+04 -9.19281e+04 Temperature Pressure (bar) Constr. rmsd 2.97266e+02 -8.53637e+01 1.83157e-04 DD step 118419999 load imb.: force 22.9% Step Time Lambda 118420000 2368400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09149e+03 1.15475e+04 1.26070e+01 7.61925e+01 -8.94877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35013e+04 -1.49370e+04 -1.23198e+05 3.01096e+04 -9.30885e+04 Temperature Pressure (bar) Constr. rmsd 2.94897e+02 -5.23257e+01 1.87770e-04 DD step 118424999 load imb.: force 24.2% Step Time Lambda 118425000 2368500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02052e+03 1.20134e+04 1.60327e+01 6.75245e+01 -8.92055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43231e+04 -1.51012e+04 -1.23512e+05 3.03178e+04 -9.31945e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 -9.34734e+01 1.89081e-04 DD step 118429999 load imb.: force 24.4% Step Time Lambda 118430000 2368600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07602e+03 1.20602e+04 1.61243e+01 5.98672e+01 -8.86799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43223e+04 -1.52872e+04 -1.23077e+05 3.03824e+04 -9.26948e+04 Temperature Pressure (bar) Constr. rmsd 2.97569e+02 -3.40445e+01 1.95849e-04 DD step 118434999 load imb.: force 21.5% Step Time Lambda 118435000 2368700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06895e+03 1.19509e+04 1.17546e+01 5.28625e+01 -8.93400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42559e+04 -1.51724e+04 -1.23684e+05 3.05557e+04 -9.31281e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 -4.15984e+01 1.91976e-04 DD step 118439999 load imb.: force 25.6% Step Time Lambda 118440000 2368800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05251e+03 1.17339e+04 1.97525e+01 5.16682e+01 -8.85893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46859e+04 -1.51478e+04 -1.23565e+05 3.06947e+04 -9.28705e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 1.28837e+02 1.97965e-04 DD step 118444999 load imb.: force 21.5% Step Time Lambda 118445000 2368900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91080e+03 1.18807e+04 1.58559e+01 5.82687e+01 -8.90430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45584e+04 -1.51125e+04 -1.23848e+05 3.08243e+04 -9.30239e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 -3.09292e+01 2.02806e-04 DD step 118449999 load imb.: force 20.7% Step Time Lambda 118450000 2369000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97353e+03 1.17912e+04 1.49907e+01 5.97178e+01 -8.95155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35130e+04 -1.48665e+04 -1.23056e+05 3.06039e+04 -9.24517e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 -1.10950e+01 2.04110e-04 DD step 118454999 load imb.: force 24.0% Step Time Lambda 118455000 2369100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20363e+03 1.17779e+04 1.32170e+01 4.88129e+01 -8.95555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33997e+04 -1.50831e+04 -1.22995e+05 3.11029e+04 -9.18919e+04 Temperature Pressure (bar) Constr. rmsd 3.04625e+02 -5.92651e+01 1.96399e-04 DD step 118459999 load imb.: force 23.7% Step Time Lambda 118460000 2369200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04502e+03 1.20637e+04 1.60585e+01 6.90535e+01 -8.91381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38076e+04 -1.50367e+04 -1.22789e+05 3.07599e+04 -9.20287e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 -1.19074e+00 2.00351e-04 DD step 118464999 load imb.: force 25.1% Step Time Lambda 118465000 2369300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73904e+03 1.19011e+04 1.66719e+01 4.78992e+01 -8.89909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44874e+04 -1.50240e+04 -1.23798e+05 3.06520e+04 -9.31456e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 6.21184e+01 2.09642e-04 DD step 118469999 load imb.: force 21.8% Step Time Lambda 118470000 2369400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91179e+03 1.19058e+04 2.09954e+01 6.01195e+01 -8.88313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36432e+04 -1.49871e+04 -1.22563e+05 3.08789e+04 -9.16841e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 -6.53373e+01 1.98971e-04 DD step 118474999 load imb.: force 21.3% Step Time Lambda 118475000 2369500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02961e+03 1.18401e+04 1.61596e+01 8.45208e+01 -8.91144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48567e+04 -1.50633e+04 -1.24064e+05 3.05101e+04 -9.35539e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 6.84312e+01 1.93678e-04 DD step 118479999 load imb.: force 21.2% Step Time Lambda 118480000 2369600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14548e+03 1.18922e+04 1.05421e+01 7.33124e+01 -8.88331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43318e+04 -1.49985e+04 -1.23042e+05 3.10671e+04 -9.19748e+04 Temperature Pressure (bar) Constr. rmsd 3.04275e+02 1.10848e+02 2.07186e-04 DD step 118484999 load imb.: force 20.9% Step Time Lambda 118485000 2369700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17757e+03 1.21039e+04 2.25548e+01 8.12524e+01 -8.83552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46115e+04 -1.51634e+04 -1.22745e+05 3.06988e+04 -9.20461e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 6.38497e+01 1.94297e-04 DD step 118489999 load imb.: force 24.3% Step Time Lambda 118490000 2369800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06446e+03 1.18514e+04 3.67730e+01 5.84226e+01 -8.91255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39924e+04 -1.50589e+04 -1.23166e+05 3.07047e+04 -9.24610e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 -7.08130e+01 1.96470e-04 DD step 118494999 load imb.: force 21.7% Step Time Lambda 118495000 2369900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11001e+03 1.18603e+04 1.14483e+01 3.70047e+01 -8.90128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32306e+04 -1.48865e+04 -1.22111e+05 3.05095e+04 -9.16016e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 -2.07330e+01 1.98619e-04 DD step 118499999 load imb.: force 21.7% Step Time Lambda 118500000 2370000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98595e+03 1.19956e+04 1.11398e+01 6.10310e+01 -8.91320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44106e+04 -1.51614e+04 -1.23650e+05 3.07732e+04 -9.28771e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 1.80555e+01 1.98006e-04 DD step 118504999 load imb.: force 25.2% Step Time Lambda 118505000 2370100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18096e+03 1.19269e+04 2.32027e+01 5.95103e+01 -8.89868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.52478e+04 -1.23124e+05 3.04088e+04 -9.27153e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 -6.94617e+01 1.95907e-04 DD step 118509999 load imb.: force 24.4% Step Time Lambda 118510000 2370200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18081e+03 1.17629e+04 1.17263e+01 5.40601e+01 -8.93891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36637e+04 -1.49714e+04 -1.23015e+05 3.08197e+04 -9.21950e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 -6.61940e+01 2.00546e-04 DD step 118514999 load imb.: force 25.5% Step Time Lambda 118515000 2370300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03517e+03 1.20161e+04 1.61408e+01 6.13923e+01 -8.98340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43173e+04 -1.51608e+04 -1.24183e+05 3.09685e+04 -9.32149e+04 Temperature Pressure (bar) Constr. rmsd 3.03309e+02 3.79244e+01 2.04304e-04 Writing checkpoint, step 118518290 at Sat Apr 4 18:09:02 2015 DD step 118519999 load imb.: force 22.9% Step Time Lambda 118520000 2370400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95664e+03 1.18885e+04 1.75666e+01 7.33595e+01 -8.97052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34827e+04 -1.50521e+04 -1.23304e+05 3.09896e+04 -9.23142e+04 Temperature Pressure (bar) Constr. rmsd 3.03516e+02 -1.21837e+01 2.07907e-04 DD step 118524999 load imb.: force 27.7% Step Time Lambda 118525000 2370500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94136e+03 1.18268e+04 1.47513e+01 5.38648e+01 -8.87063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48027e+04 -1.50402e+04 -1.23712e+05 3.04585e+04 -9.32539e+04 Temperature Pressure (bar) Constr. rmsd 2.98314e+02 5.75225e+01 1.83934e-04 DD step 118529999 load imb.: force 26.1% Step Time Lambda 118530000 2370600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93053e+03 1.20170e+04 2.01435e+01 5.19595e+01 -8.96892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38001e+04 -1.50981e+04 -1.23568e+05 3.04654e+04 -9.31023e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 -7.86392e+01 1.95803e-04 DD step 118534999 load imb.: force 24.4% Step Time Lambda 118535000 2370700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21874e+03 1.17000e+04 9.01260e+00 6.61628e+01 -8.94371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36808e+04 -1.51309e+04 -1.23255e+05 3.10076e+04 -9.22473e+04 Temperature Pressure (bar) Constr. rmsd 3.03692e+02 3.16980e+01 1.85623e-04 DD step 118539999 load imb.: force 24.4% Step Time Lambda 118540000 2370800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13446e+03 1.17881e+04 1.37486e+01 5.46582e+01 -8.93063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37128e+04 -1.49695e+04 -1.22998e+05 3.06215e+04 -9.23761e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -2.97345e+01 2.00622e-04 DD step 118544999 load imb.: force 22.4% Step Time Lambda 118545000 2370900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28328e+03 1.18922e+04 1.90007e+01 5.87773e+01 -8.92448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39790e+04 -1.49994e+04 -1.22970e+05 3.06575e+04 -9.23124e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 -3.51050e+01 2.06453e-04 DD step 118549999 load imb.: force 20.3% Step Time Lambda 118550000 2371000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01061e+03 1.19665e+04 1.49841e+01 8.18650e+01 -8.95399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38031e+04 -1.50296e+04 -1.23299e+05 3.04394e+04 -9.28592e+04 Temperature Pressure (bar) Constr. rmsd 2.98127e+02 -4.84959e+01 1.86014e-04 DD step 118554999 load imb.: force 25.3% Step Time Lambda 118555000 2371100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08464e+03 1.18264e+04 1.23785e+01 1.06848e+02 -8.92844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35559e+04 -1.49909e+04 -1.22801e+05 3.04993e+04 -9.23016e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 -3.42577e+01 1.95051e-04 DD step 118559999 load imb.: force 22.5% Step Time Lambda 118560000 2371200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02488e+03 1.15333e+04 7.84054e+00 6.21367e+01 -8.95318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36275e+04 -1.49728e+04 -1.23504e+05 3.02172e+04 -9.32867e+04 Temperature Pressure (bar) Constr. rmsd 2.95951e+02 2.29473e+01 1.92291e-04 DD step 118564999 load imb.: force 22.4% Step Time Lambda 118565000 2371300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01349e+03 1.20143e+04 1.31398e+01 7.52907e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43636e+04 -1.50234e+04 -1.23617e+05 3.05214e+04 -9.30960e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 -5.56895e+01 1.93304e-04 DD step 118569999 load imb.: force 23.4% Step Time Lambda 118570000 2371400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92469e+03 1.18586e+04 1.47649e+01 6.18481e+01 -8.95186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37533e+04 -1.48419e+04 -1.23254e+05 3.07172e+04 -9.25367e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 5.63475e+01 2.06226e-04 DD step 118574999 load imb.: force 26.0% Step Time Lambda 118575000 2371500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09600e+03 1.19322e+04 1.33428e+01 6.46252e+01 -8.91334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40330e+04 -1.50091e+04 -1.23069e+05 3.05365e+04 -9.25328e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 7.30940e+01 2.02386e-04 DD step 118579999 load imb.: force 24.2% Step Time Lambda 118580000 2371600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97315e+03 1.19233e+04 2.82295e+01 5.38371e+01 -8.91464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40226e+04 -1.48947e+04 -1.23085e+05 3.03683e+04 -9.27167e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 7.57841e+01 2.00516e-04 DD step 118584999 load imb.: force 22.3% Step Time Lambda 118585000 2371700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93678e+03 1.18465e+04 1.45892e+01 6.19376e+01 -8.95496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31344e+04 -1.50721e+04 -1.22896e+05 3.02041e+04 -9.26923e+04 Temperature Pressure (bar) Constr. rmsd 2.95822e+02 -6.60925e+01 1.96660e-04 DD step 118589999 load imb.: force 25.3% Step Time Lambda 118590000 2371800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89481e+03 1.19692e+04 1.08795e+01 4.72499e+01 -8.91226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40078e+04 -1.50232e+04 -1.23231e+05 3.08522e+04 -9.23792e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 -5.60966e+01 1.87562e-04 DD step 118594999 load imb.: force 20.0% Step Time Lambda 118595000 2371900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06557e+03 1.16828e+04 1.42908e+01 7.78000e+01 -8.89021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41815e+04 -1.48429e+04 -1.23086e+05 3.06957e+04 -9.23903e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 9.65226e+01 1.84941e-04 DD step 118599999 load imb.: force 25.1% Step Time Lambda 118600000 2372000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04371e+03 1.17221e+04 1.16833e+01 4.54804e+01 -8.88669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36666e+04 -1.49275e+04 -1.22638e+05 3.08897e+04 -9.17484e+04 Temperature Pressure (bar) Constr. rmsd 3.02537e+02 -7.89916e+01 2.08328e-04 DD step 118604999 load imb.: force 24.1% Step Time Lambda 118605000 2372100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00770e+03 1.19441e+04 1.50297e+01 5.11769e+01 -8.89694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39801e+04 -1.50614e+04 -1.22993e+05 3.00397e+04 -9.29532e+04 Temperature Pressure (bar) Constr. rmsd 2.94212e+02 -6.14896e+01 1.80216e-04 DD step 118609999 load imb.: force 21.8% Step Time Lambda 118610000 2372200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20570e+03 1.16273e+04 1.08823e+01 7.30738e+01 -8.93516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37180e+04 -1.49422e+04 -1.23095e+05 3.10696e+04 -9.20251e+04 Temperature Pressure (bar) Constr. rmsd 3.04299e+02 9.91543e+00 1.90983e-04 DD step 118614999 load imb.: force 20.6% Step Time Lambda 118615000 2372300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90206e+03 1.19882e+04 1.24030e+01 5.77227e+01 -8.95540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39063e+04 -1.50487e+04 -1.23549e+05 3.11139e+04 -9.24347e+04 Temperature Pressure (bar) Constr. rmsd 3.04733e+02 -5.88978e+01 2.01241e-04 DD step 118619999 load imb.: force 25.6% Step Time Lambda 118620000 2372400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80189e+03 1.18462e+04 2.00831e+01 4.18781e+01 -8.88030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37691e+04 -1.49586e+04 -1.22821e+05 3.11093e+04 -9.17114e+04 Temperature Pressure (bar) Constr. rmsd 3.04688e+02 -3.30335e+01 1.93086e-04 DD step 118624999 load imb.: force 24.6% Step Time Lambda 118625000 2372500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28981e+03 1.18852e+04 1.33584e+01 3.76048e+01 -8.93638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41195e+04 -1.52129e+04 -1.23470e+05 3.12868e+04 -9.21834e+04 Temperature Pressure (bar) Constr. rmsd 3.06426e+02 8.55327e+01 1.96962e-04 DD step 118629999 load imb.: force 26.0% Step Time Lambda 118630000 2372600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13611e+03 1.21273e+04 2.37973e+01 6.01507e+01 -8.95446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42077e+04 -1.51633e+04 -1.23568e+05 3.07328e+04 -9.28354e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 3.46968e+01 1.92576e-04 DD step 118634999 load imb.: force 21.9% Step Time Lambda 118635000 2372700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96438e+03 1.19645e+04 2.52585e+01 6.45185e+01 -8.89305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.49514e+04 -1.22972e+05 3.04776e+04 -9.24939e+04 Temperature Pressure (bar) Constr. rmsd 2.98501e+02 3.51204e+01 1.94984e-04 DD step 118639999 load imb.: force 18.6% Step Time Lambda 118640000 2372800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90401e+03 1.19258e+04 1.95476e+01 6.40917e+01 -8.90280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40430e+04 -1.49413e+04 -1.23099e+05 3.04692e+04 -9.26296e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 5.48641e+01 1.86656e-04 DD step 118644999 load imb.: force 22.1% Step Time Lambda 118645000 2372900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15790e+03 1.19856e+04 1.96040e+01 6.71871e+01 -8.91533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37726e+04 -1.50772e+04 -1.22773e+05 3.08112e+04 -9.19616e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 4.70820e+00 1.92546e-04 DD step 118649999 load imb.: force 23.1% Step Time Lambda 118650000 2373000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91169e+03 1.19559e+04 2.14617e+01 6.46685e+01 -8.91840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43492e+04 -1.50875e+04 -1.23667e+05 3.06463e+04 -9.30206e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 1.85730e+01 1.96784e-04 DD step 118654999 load imb.: force 23.8% Step Time Lambda 118655000 2373100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30091e+03 1.18115e+04 2.01114e+01 4.90851e+01 -8.95068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42201e+04 -1.51712e+04 -1.23717e+05 3.08222e+04 -9.28943e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 2.77712e+01 2.02104e-04 DD step 118659999 load imb.: force 25.8% Step Time Lambda 118660000 2373200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96025e+03 1.17837e+04 1.47422e+01 5.69215e+01 -8.89039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42993e+04 -1.50151e+04 -1.23403e+05 3.02460e+04 -9.31567e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 8.86900e+01 1.87919e-04 DD step 118664999 load imb.: force 19.2% Step Time Lambda 118665000 2373300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25218e+03 1.19575e+04 1.41887e+01 3.80386e+01 -8.92035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42476e+04 -1.50598e+04 -1.23249e+05 3.05712e+04 -9.26777e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 4.10895e+01 2.04367e-04 DD step 118669999 load imb.: force 25.3% Step Time Lambda 118670000 2373400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02250e+03 1.19481e+04 2.22768e+01 6.57075e+01 -8.92490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40030e+04 -1.50842e+04 -1.23278e+05 3.09379e+04 -9.23398e+04 Temperature Pressure (bar) Constr. rmsd 3.03009e+02 -1.24490e+01 1.98596e-04 DD step 118674999 load imb.: force 20.6% Step Time Lambda 118675000 2373500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94047e+03 1.16290e+04 1.68950e+01 6.76389e+01 -8.91287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32515e+04 -1.48992e+04 -1.22625e+05 3.06400e+04 -9.19854e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -1.89898e+01 1.86901e-04 DD step 118679999 load imb.: force 21.0% Step Time Lambda 118680000 2373600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01502e+03 1.17961e+04 9.24113e+00 4.80824e+01 -8.91065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39775e+04 -1.50320e+04 -1.23248e+05 3.02727e+04 -9.29748e+04 Temperature Pressure (bar) Constr. rmsd 2.96494e+02 -5.56392e+01 1.88936e-04 DD step 118684999 load imb.: force 23.9% Step Time Lambda 118685000 2373700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95226e+03 1.19002e+04 1.91123e+01 5.98822e+01 -8.94068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39632e+04 -1.50950e+04 -1.23534e+05 3.06374e+04 -9.28961e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 3.67562e+01 2.04421e-04 DD step 118689999 load imb.: force 21.9% Step Time Lambda 118690000 2373800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92562e+03 1.18448e+04 3.43926e+01 6.41799e+01 -8.95062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43289e+04 -1.50150e+04 -1.23981e+05 3.05941e+04 -9.33870e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 -9.01022e+00 2.00523e-04 DD step 118694999 load imb.: force 27.5% Step Time Lambda 118695000 2373900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38705e+03 1.20117e+04 2.50707e+01 5.64584e+01 -8.95784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45627e+04 -1.52312e+04 -1.23892e+05 3.01958e+04 -9.36962e+04 Temperature Pressure (bar) Constr. rmsd 2.95741e+02 -1.21796e+01 2.06262e-04 DD step 118699999 load imb.: force 21.0% Step Time Lambda 118700000 2374000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18371e+03 1.17516e+04 2.04506e+01 6.58619e+01 -8.93707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37911e+04 -1.49025e+04 -1.23043e+05 3.00902e+04 -9.29524e+04 Temperature Pressure (bar) Constr. rmsd 2.94707e+02 -2.83317e+01 1.86583e-04 DD step 118704999 load imb.: force 25.2% Step Time Lambda 118705000 2374100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24493e+03 1.18736e+04 2.14614e+01 6.99293e+01 -8.94796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40195e+04 -1.49421e+04 -1.23231e+05 3.01337e+04 -9.30975e+04 Temperature Pressure (bar) Constr. rmsd 2.95133e+02 -2.85913e+01 1.88043e-04 DD step 118709999 load imb.: force 25.9% Step Time Lambda 118710000 2374200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05140e+03 1.18027e+04 1.62698e+01 5.43112e+01 -8.98482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40351e+04 -1.49304e+04 -1.23889e+05 3.08230e+04 -9.30661e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 2.23541e+01 1.92035e-04 DD step 118714999 load imb.: force 24.3% Step Time Lambda 118715000 2374300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11111e+03 1.19346e+04 1.49142e+01 8.15662e+01 -8.91017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40700e+04 -1.51445e+04 -1.23174e+05 3.05939e+04 -9.25800e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 2.70877e+01 1.99890e-04 DD step 118719999 load imb.: force 24.8% Step Time Lambda 118720000 2374400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10199e+03 1.19101e+04 1.17297e+01 6.77628e+01 -8.88999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38000e+04 -1.49066e+04 -1.22515e+05 3.06485e+04 -9.18663e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 1.56285e+01 1.99156e-04 DD step 118724999 load imb.: force 23.2% Step Time Lambda 118725000 2374500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96788e+03 1.20205e+04 2.01369e+01 8.17714e+01 -8.94120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38740e+04 -1.49269e+04 -1.23123e+05 3.09686e+04 -9.21541e+04 Temperature Pressure (bar) Constr. rmsd 3.03310e+02 3.04765e+01 2.01480e-04 DD step 118729999 load imb.: force 21.1% Step Time Lambda 118730000 2374600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00143e+03 1.17177e+04 1.01529e+01 5.95912e+01 -8.93240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40165e+04 -1.49211e+04 -1.23473e+05 3.07439e+04 -9.27289e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 1.33873e+02 2.00850e-04 DD step 118734999 load imb.: force 22.9% Step Time Lambda 118735000 2374700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11076e+03 1.16633e+04 2.79011e+01 6.78540e+01 -8.91446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33386e+04 -1.48899e+04 -1.22503e+05 3.06129e+04 -9.18904e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -5.79455e+01 1.92433e-04 DD step 118739999 load imb.: force 22.1% Step Time Lambda 118740000 2374800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87926e+03 1.18403e+04 1.62837e+01 5.70887e+01 -8.90945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39132e+04 -1.49872e+04 -1.23202e+05 3.02966e+04 -9.29053e+04 Temperature Pressure (bar) Constr. rmsd 2.96728e+02 -5.15764e+01 1.93198e-04 DD step 118744999 load imb.: force 23.4% Step Time Lambda 118745000 2374900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06959e+03 1.18197e+04 1.73857e+01 6.68394e+01 -8.91939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33734e+04 -1.49346e+04 -1.22528e+05 3.08996e+04 -9.16288e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 1.10427e+01 2.05302e-04 DD step 118749999 load imb.: force 23.1% Step Time Lambda 118750000 2375000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21890e+03 1.19804e+04 1.72806e+01 6.52386e+01 -8.96643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43846e+04 -1.50529e+04 -1.23820e+05 3.10434e+04 -9.27765e+04 Temperature Pressure (bar) Constr. rmsd 3.04043e+02 4.25444e+01 2.00790e-04 DD step 118754999 load imb.: force 24.6% Step Time Lambda 118755000 2375100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15185e+03 1.18668e+04 1.29691e+01 6.43900e+01 -8.98363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33075e+04 -1.50460e+04 -1.23094e+05 3.08816e+04 -9.22122e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 4.06201e+01 1.99576e-04 DD step 118759999 load imb.: force 22.9% Step Time Lambda 118760000 2375200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01788e+03 1.20116e+04 1.55790e+01 8.05682e+01 -8.91324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40764e+04 -1.50060e+04 -1.23089e+05 3.07321e+04 -9.23571e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 -3.55411e+01 2.03774e-04 DD step 118764999 load imb.: force 21.0% Step Time Lambda 118765000 2375300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11120e+03 1.15139e+04 1.08714e+01 6.49976e+01 -8.93123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33224e+04 -1.48105e+04 -1.22744e+05 3.04135e+04 -9.23307e+04 Temperature Pressure (bar) Constr. rmsd 2.97873e+02 4.55320e+01 2.06926e-04 DD step 118769999 load imb.: force 20.8% Step Time Lambda 118770000 2375400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09816e+03 1.16496e+04 2.38792e+01 5.40108e+01 -8.91125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40351e+04 -1.49008e+04 -1.23223e+05 3.06972e+04 -9.25256e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 7.38422e+01 1.84199e-04 DD step 118774999 load imb.: force 27.5% Step Time Lambda 118775000 2375500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10363e+03 1.18940e+04 1.84009e+01 6.65317e+01 -8.90929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37286e+04 -1.49759e+04 -1.22715e+05 3.06293e+04 -9.20856e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 5.58168e+01 2.09303e-04 DD step 118779999 load imb.: force 25.3% Step Time Lambda 118780000 2375600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79670e+03 1.20300e+04 2.37086e+01 4.33243e+01 -8.90251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44139e+04 -1.50212e+04 -1.23567e+05 3.02994e+04 -9.32671e+04 Temperature Pressure (bar) Constr. rmsd 2.96756e+02 -8.47544e+01 1.86540e-04 DD step 118784999 load imb.: force 26.2% Step Time Lambda 118785000 2375700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98615e+03 1.17100e+04 1.52553e+01 9.12427e+01 -8.96078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36550e+04 -1.49726e+04 -1.23433e+05 3.06653e+04 -9.27674e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 6.48434e+01 1.86707e-04 DD step 118789999 load imb.: force 20.4% Step Time Lambda 118790000 2375800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95499e+03 1.18470e+04 1.04456e+01 5.08614e+01 -8.94602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37553e+04 -1.49766e+04 -1.23329e+05 3.03297e+04 -9.29990e+04 Temperature Pressure (bar) Constr. rmsd 2.97052e+02 1.00885e+02 1.94681e-04 DD step 118794999 load imb.: force 23.4% Step Time Lambda 118795000 2375900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06097e+03 1.17993e+04 1.45397e+01 6.22127e+01 -8.99195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36962e+04 -1.48282e+04 -1.23507e+05 3.03542e+04 -9.31526e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 -8.14465e+01 1.92023e-04 DD step 118799999 load imb.: force 22.1% Step Time Lambda 118800000 2376000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18773e+03 1.19447e+04 1.37891e+01 6.75124e+01 -8.93931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47930e+04 -1.51316e+04 -1.24104e+05 3.07298e+04 -9.33741e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 2.45049e+01 1.94002e-04 DD step 118804999 load imb.: force 23.4% Step Time Lambda 118805000 2376100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10100e+03 1.18249e+04 1.45652e+01 4.70003e+01 -8.97836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41290e+04 -1.49123e+04 -1.23837e+05 3.10822e+04 -9.27552e+04 Temperature Pressure (bar) Constr. rmsd 3.04423e+02 -1.61333e+00 2.00431e-04 DD step 118809999 load imb.: force 26.8% Step Time Lambda 118810000 2376200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13872e+03 1.20032e+04 1.63400e+01 7.85524e+01 -8.94715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42398e+04 -1.52802e+04 -1.23755e+05 3.07974e+04 -9.29572e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 1.42322e+01 1.93236e-04 DD step 118814999 load imb.: force 26.3% Step Time Lambda 118815000 2376300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24338e+03 1.19888e+04 1.43701e+01 7.07337e+01 -8.87528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44210e+04 -1.51748e+04 -1.23031e+05 3.07489e+04 -9.22824e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 -4.40015e+01 1.88817e-04 DD step 118819999 load imb.: force 23.2% Step Time Lambda 118820000 2376400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23564e+03 1.17081e+04 1.32743e+01 6.66282e+01 -8.95726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36718e+04 -1.49713e+04 -1.23192e+05 3.07664e+04 -9.24257e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 3.27554e+01 1.98948e-04 DD step 118824999 load imb.: force 25.5% Step Time Lambda 118825000 2376500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00428e+03 1.20518e+04 2.07502e+01 5.94542e+01 -8.96113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45742e+04 -1.51529e+04 -1.24202e+05 3.03624e+04 -9.38397e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 -5.52676e+01 1.88497e-04 DD step 118829999 load imb.: force 23.0% Step Time Lambda 118830000 2376600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13725e+03 1.20201e+04 2.98688e+01 4.99858e+01 -8.97284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37479e+04 -1.50039e+04 -1.23243e+05 3.04067e+04 -9.28362e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 2.40233e+00 1.98054e-04 DD step 118834999 load imb.: force 21.8% Step Time Lambda 118835000 2376700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98258e+03 1.19050e+04 2.71107e+01 7.32348e+01 -8.92131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37335e+04 -1.49725e+04 -1.22931e+05 3.08815e+04 -9.20497e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 -2.40802e+01 1.92242e-04 DD step 118839999 load imb.: force 24.4% Step Time Lambda 118840000 2376800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00637e+03 1.18681e+04 2.45434e+01 4.20565e+01 -8.99598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33288e+04 -1.49697e+04 -1.23317e+05 3.06532e+04 -9.26640e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -7.61956e+01 2.00246e-04 DD step 118844999 load imb.: force 24.4% Step Time Lambda 118845000 2376900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93975e+03 1.17471e+04 6.16662e+00 4.52019e+01 -8.99163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36205e+04 -1.48134e+04 -1.23612e+05 3.05537e+04 -9.30583e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 5.29058e+01 2.07362e-04 DD step 118849999 load imb.: force 18.9% Step Time Lambda 118850000 2377000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02454e+03 1.20707e+04 2.39285e+01 5.82732e+01 -8.90429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40296e+04 -1.50097e+04 -1.22905e+05 3.03807e+04 -9.25240e+04 Temperature Pressure (bar) Constr. rmsd 2.97552e+02 -1.35185e+01 1.91037e-04 DD step 118854999 load imb.: force 21.8% Step Time Lambda 118855000 2377100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94061e+03 1.21712e+04 2.27353e+01 4.02925e+01 -8.93274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41370e+04 -1.48908e+04 -1.23180e+05 3.11793e+04 -9.20011e+04 Temperature Pressure (bar) Constr. rmsd 3.05374e+02 6.24990e+01 2.06202e-04 DD step 118859999 load imb.: force 23.9% Step Time Lambda 118860000 2377200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00945e+03 1.19550e+04 3.07408e+01 5.92765e+01 -8.93969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40539e+04 -1.50452e+04 -1.23442e+05 3.10906e+04 -9.23509e+04 Temperature Pressure (bar) Constr. rmsd 3.04504e+02 -1.98671e+01 1.97933e-04 DD step 118864999 load imb.: force 24.2% Step Time Lambda 118865000 2377300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04487e+03 1.18160e+04 1.59994e+01 7.66378e+01 -8.86581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33487e+04 -1.48133e+04 -1.21867e+05 3.07275e+04 -9.11392e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 5.39523e+01 2.01719e-04 DD step 118869999 load imb.: force 23.6% Step Time Lambda 118870000 2377400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91905e+03 1.16716e+04 1.49652e+01 5.29922e+01 -8.91144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39749e+04 -1.48120e+04 -1.23243e+05 3.02560e+04 -9.29867e+04 Temperature Pressure (bar) Constr. rmsd 2.96331e+02 -3.08474e+00 1.93676e-04 DD step 118874999 load imb.: force 21.2% Step Time Lambda 118875000 2377500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08114e+03 1.19919e+04 1.39674e+01 6.70557e+01 -8.97006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38707e+04 -1.50502e+04 -1.23467e+05 3.06796e+04 -9.27878e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 1.08034e+00 1.97132e-04 DD step 118879999 load imb.: force 22.3% Step Time Lambda 118880000 2377600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17005e+03 1.20791e+04 1.55611e+01 6.89520e+01 -8.92145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52659e+04 -1.51703e+04 -1.24317e+05 3.00021e+04 -9.43149e+04 Temperature Pressure (bar) Constr. rmsd 2.93844e+02 1.13602e+02 1.90195e-04 DD step 118884999 load imb.: force 20.8% Step Time Lambda 118885000 2377700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04057e+03 1.19664e+04 1.50300e+01 3.86925e+01 -8.93730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40383e+04 -1.50313e+04 -1.23382e+05 3.02856e+04 -9.30964e+04 Temperature Pressure (bar) Constr. rmsd 2.96620e+02 -3.87804e+01 1.94169e-04 DD step 118889999 load imb.: force 21.2% Step Time Lambda 118890000 2377800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04416e+03 1.18778e+04 8.52987e+00 8.11818e+01 -8.97447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43750e+04 -1.49473e+04 -1.24055e+05 3.07916e+04 -9.32638e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 4.34269e+01 1.97191e-04 DD step 118894999 load imb.: force 25.8% Step Time Lambda 118895000 2377900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23376e+03 1.20147e+04 2.25578e+01 6.26904e+01 -8.94186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39730e+04 -1.52953e+04 -1.23353e+05 3.03725e+04 -9.29807e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 6.90340e+00 1.97959e-04 DD step 118899999 load imb.: force 26.5% Step Time Lambda 118900000 2378000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16413e+03 1.20070e+04 9.73528e+00 6.95447e+01 -8.92367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38348e+04 -1.50819e+04 -1.22903e+05 3.01344e+04 -9.27686e+04 Temperature Pressure (bar) Constr. rmsd 2.95139e+02 1.89269e+01 1.98080e-04 DD step 118904999 load imb.: force 23.3% Step Time Lambda 118905000 2378100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.18329e+04 1.56189e+01 4.17833e+01 -8.87500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.50867e+04 -1.22845e+05 3.06489e+04 -9.21958e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -7.08910e+01 1.95346e-04 DD step 118909999 load imb.: force 25.1% Step Time Lambda 118910000 2378200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81296e+03 1.20102e+04 2.58183e+01 7.79469e+01 -8.93175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37511e+04 -1.50202e+04 -1.23162e+05 3.07761e+04 -9.23859e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -7.44804e+01 2.02742e-04 DD step 118914999 load imb.: force 21.9% Step Time Lambda 118915000 2378300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14216e+03 1.17558e+04 1.99396e+01 5.28667e+01 -8.91031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39843e+04 -1.49232e+04 -1.23040e+05 3.11773e+04 -9.18625e+04 Temperature Pressure (bar) Constr. rmsd 3.05354e+02 1.69789e+00 1.99154e-04 DD step 118919999 load imb.: force 22.5% Step Time Lambda 118920000 2378400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15726e+03 1.20255e+04 1.81859e+01 6.33381e+01 -8.94207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44731e+04 -1.50351e+04 -1.23665e+05 3.07325e+04 -9.29321e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 4.81892e+01 2.04730e-04 DD step 118924999 load imb.: force 23.3% Step Time Lambda 118925000 2378500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04521e+03 1.19324e+04 1.30690e+01 5.14490e+01 -8.93527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41766e+04 -1.50012e+04 -1.23488e+05 3.08820e+04 -9.26064e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 -2.41758e+01 2.00649e-04 DD step 118929999 load imb.: force 22.5% Step Time Lambda 118930000 2378600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92690e+03 1.18976e+04 1.93236e+01 5.55557e+01 -8.88267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41328e+04 -1.50175e+04 -1.23078e+05 3.05499e+04 -9.25276e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 4.04174e+01 1.95229e-04 DD step 118934999 load imb.: force 23.5% Step Time Lambda 118935000 2378700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13901e+03 1.19801e+04 1.75157e+01 6.36474e+01 -8.97766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43476e+04 -1.51456e+04 -1.24069e+05 3.08986e+04 -9.31708e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 3.26027e+01 1.84909e-04 DD step 118939999 load imb.: force 21.4% Step Time Lambda 118940000 2378800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26392e+03 1.18516e+04 1.16983e+01 5.20023e+01 -9.00322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33536e+04 -1.50371e+04 -1.23244e+05 3.05401e+04 -9.27036e+04 Temperature Pressure (bar) Constr. rmsd 2.99113e+02 1.54317e+01 1.89886e-04 DD step 118944999 load imb.: force 25.3% Step Time Lambda 118945000 2378900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86374e+03 1.19096e+04 1.93727e+01 7.02578e+01 -8.91213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41053e+04 -1.50527e+04 -1.23416e+05 3.04724e+04 -9.29439e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 5.29319e+01 1.92921e-04 DD step 118949999 load imb.: force 20.7% Step Time Lambda 118950000 2379000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17005e+03 1.17983e+04 2.76843e+01 5.25803e+01 -8.91593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35174e+04 -1.49406e+04 -1.22569e+05 3.02776e+04 -9.22911e+04 Temperature Pressure (bar) Constr. rmsd 2.96543e+02 -1.94600e+01 1.87108e-04 DD step 118954999 load imb.: force 23.0% Step Time Lambda 118955000 2379100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98174e+03 1.20438e+04 1.65473e+01 6.84124e+01 -8.99397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43242e+04 -1.50545e+04 -1.24208e+05 3.09565e+04 -9.32514e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 -8.20326e+01 2.06553e-04 DD step 118959999 load imb.: force 29.7% Step Time Lambda 118960000 2379200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08960e+03 1.19898e+04 1.99770e+01 6.49911e+01 -8.94359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39975e+04 -1.51274e+04 -1.23396e+05 3.05949e+04 -9.28016e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -3.22761e+01 1.88990e-04 DD step 118964999 load imb.: force 23.2% Step Time Lambda 118965000 2379300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01928e+03 1.17843e+04 1.79299e+01 5.24841e+01 -8.91188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43408e+04 -1.49246e+04 -1.23510e+05 3.03745e+04 -9.31358e+04 Temperature Pressure (bar) Constr. rmsd 2.97491e+02 -3.69823e+01 1.96449e-04 DD step 118969999 load imb.: force 24.3% Step Time Lambda 118970000 2379400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92619e+03 1.19675e+04 6.51079e+00 5.50975e+01 -8.85466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41192e+04 -1.49911e+04 -1.22702e+05 3.01069e+04 -9.25947e+04 Temperature Pressure (bar) Constr. rmsd 2.94871e+02 6.38306e+01 1.95473e-04 DD step 118974999 load imb.: force 24.0% Step Time Lambda 118975000 2379500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84680e+03 1.19627e+04 1.25726e+01 5.13719e+01 -8.89735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38205e+04 -1.49870e+04 -1.22908e+05 3.08637e+04 -9.20439e+04 Temperature Pressure (bar) Constr. rmsd 3.02282e+02 3.34933e+01 2.04091e-04 DD step 118979999 load imb.: force 24.5% Step Time Lambda 118980000 2379600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02487e+03 1.17452e+04 2.92226e+01 4.70343e+01 -8.95860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38337e+04 -1.49207e+04 -1.23494e+05 3.07265e+04 -9.27676e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 5.32695e+01 2.00978e-04 Writing checkpoint, step 118982525 at Sat Apr 4 18:24:02 2015 DD step 118984999 load imb.: force 26.9% Step Time Lambda 118985000 2379700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90156e+03 1.19996e+04 1.02450e+01 5.79827e+01 -8.95586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36057e+04 -1.50274e+04 -1.23222e+05 3.06024e+04 -9.26200e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 -1.03559e+02 1.90368e-04 DD step 118989999 load imb.: force 23.0% Step Time Lambda 118990000 2379800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19531e+03 1.18310e+04 1.26762e+01 5.47922e+01 -8.94704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32285e+04 -1.49714e+04 -1.22577e+05 3.08696e+04 -9.17070e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 3.93151e+01 2.01203e-04 DD step 118994999 load imb.: force 25.4% Step Time Lambda 118995000 2379900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15798e+03 1.17404e+04 1.12477e+01 7.69848e+01 -8.99215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33312e+04 -1.48921e+04 -1.23158e+05 3.11487e+04 -9.20095e+04 Temperature Pressure (bar) Constr. rmsd 3.05074e+02 1.52006e+01 2.16324e-04 DD step 118999999 load imb.: force 22.0% Step Time Lambda 119000000 2380000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03422e+03 1.18179e+04 1.89149e+01 5.41919e+01 -8.94852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40752e+04 -1.50124e+04 -1.23648e+05 3.01938e+04 -9.34537e+04 Temperature Pressure (bar) Constr. rmsd 2.95721e+02 -2.31390e+01 2.05715e-04 DD step 119004999 load imb.: force 22.3% Step Time Lambda 119005000 2380100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27204e+03 1.18396e+04 2.57457e+01 6.23076e+01 -8.94902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36113e+04 -1.51086e+04 -1.23010e+05 3.06509e+04 -9.23595e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 3.92087e+01 1.89347e-04 DD step 119009999 load imb.: force 22.9% Step Time Lambda 119010000 2380200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08366e+03 1.18127e+04 1.80000e+01 6.59846e+01 -9.00868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35024e+04 -1.50126e+04 -1.23621e+05 3.08609e+04 -9.27606e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 -7.70416e+00 1.98332e-04 DD step 119014999 load imb.: force 21.5% Step Time Lambda 119015000 2380300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86455e+03 1.19166e+04 2.27605e+01 7.05284e+01 -8.98619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38913e+04 -1.50891e+04 -1.23968e+05 3.08164e+04 -9.31514e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 -5.54426e+01 2.00398e-04 DD step 119019999 load imb.: force 21.1% Step Time Lambda 119020000 2380400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18855e+03 1.17503e+04 2.30594e+01 5.87686e+01 -8.91181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39501e+04 -1.50745e+04 -1.23122e+05 3.05612e+04 -9.25608e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 2.01723e+00 1.90062e-04 DD step 119024999 load imb.: force 22.3% Step Time Lambda 119025000 2380500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96533e+03 1.19485e+04 2.42379e+01 7.02689e+01 -8.95455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.50921e+04 -1.23787e+05 3.02718e+04 -9.35155e+04 Temperature Pressure (bar) Constr. rmsd 2.96485e+02 -9.99101e+01 1.94017e-04 DD step 119029999 load imb.: force 25.1% Step Time Lambda 119030000 2380600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06633e+03 1.19450e+04 1.81709e+01 7.49249e+01 -8.97860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.50631e+04 -1.23950e+05 3.08771e+04 -9.30726e+04 Temperature Pressure (bar) Constr. rmsd 3.02414e+02 9.52054e+01 2.01257e-04 DD step 119034999 load imb.: force 20.9% Step Time Lambda 119035000 2380700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17429e+03 1.17749e+04 1.91194e+01 4.97858e+01 -8.98844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36706e+04 -1.49838e+04 -1.23521e+05 3.09929e+04 -9.25277e+04 Temperature Pressure (bar) Constr. rmsd 3.03548e+02 2.74259e+01 1.89188e-04 DD step 119039999 load imb.: force 24.0% Step Time Lambda 119040000 2380800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16196e+03 1.18339e+04 1.13859e+01 5.98659e+01 -8.93641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38944e+04 -1.49776e+04 -1.23169e+05 3.06918e+04 -9.24772e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 -1.52656e+01 2.01725e-04 DD step 119044999 load imb.: force 21.8% Step Time Lambda 119045000 2380900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10668e+03 1.16137e+04 1.30398e+01 7.13965e+01 -8.95443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35425e+04 -1.49612e+04 -1.23243e+05 3.12492e+04 -9.19939e+04 Temperature Pressure (bar) Constr. rmsd 3.06058e+02 7.18981e+01 2.09080e-04 DD step 119049999 load imb.: force 21.2% Step Time Lambda 119050000 2381000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02946e+03 1.19318e+04 2.03290e+01 5.75975e+01 -8.90010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37327e+04 -1.50594e+04 -1.22754e+05 3.06418e+04 -9.21121e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -4.08249e+01 1.88844e-04 DD step 119054999 load imb.: force 22.8% Step Time Lambda 119055000 2381100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20549e+03 1.17770e+04 2.16019e+01 3.17446e+01 -8.91583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39472e+04 -1.50783e+04 -1.23148e+05 3.08901e+04 -9.22579e+04 Temperature Pressure (bar) Constr. rmsd 3.02541e+02 1.49115e+01 1.96925e-04 DD step 119059999 load imb.: force 22.5% Step Time Lambda 119060000 2381200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08645e+03 1.17688e+04 1.24453e+01 5.14975e+01 -8.94575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38401e+04 -1.49295e+04 -1.23308e+05 3.06655e+04 -9.26424e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 2.86406e+01 1.98423e-04 DD step 119064999 load imb.: force 23.9% Step Time Lambda 119065000 2381300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12271e+03 1.19005e+04 1.85691e+01 3.30886e+01 -8.89506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41004e+04 -1.50605e+04 -1.23037e+05 3.04713e+04 -9.25653e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 6.27341e+01 1.91463e-04 DD step 119069999 load imb.: force 24.3% Step Time Lambda 119070000 2381400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22239e+03 1.19410e+04 2.19869e+01 6.78782e+01 -8.95566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40792e+04 -1.50852e+04 -1.23468e+05 3.03865e+04 -9.30812e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 -4.34210e+01 1.90801e-04 DD step 119074999 load imb.: force 21.6% Step Time Lambda 119075000 2381500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03126e+03 1.19514e+04 1.46222e+01 5.35836e+01 -9.01425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44656e+04 -1.50664e+04 -1.24624e+05 3.09534e+04 -9.36701e+04 Temperature Pressure (bar) Constr. rmsd 3.03161e+02 -4.86928e+00 2.03518e-04 DD step 119079999 load imb.: force 23.8% Step Time Lambda 119080000 2381600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16717e+03 1.19632e+04 9.92324e+00 5.27469e+01 -8.95969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43649e+04 -1.50996e+04 -1.23868e+05 3.04014e+04 -9.34669e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 1.59235e+01 1.88444e-04 DD step 119084999 load imb.: force 22.0% Step Time Lambda 119085000 2381700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20392e+03 1.20737e+04 1.01823e+01 7.35999e+01 -8.97141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42675e+04 -1.52294e+04 -1.23850e+05 3.08120e+04 -9.30376e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 -3.52651e+01 1.94778e-04 DD step 119089999 load imb.: force 17.4% Step Time Lambda 119090000 2381800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15092e+03 1.22042e+04 1.39964e+01 5.14074e+01 -8.91420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48525e+04 -1.51551e+04 -1.23729e+05 3.08176e+04 -9.29116e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 6.92038e+01 2.08881e-04 DD step 119094999 load imb.: force 22.2% Step Time Lambda 119095000 2381900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14144e+03 1.20539e+04 1.32241e+01 6.28272e+01 -8.93233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43702e+04 -1.50786e+04 -1.23501e+05 3.01386e+04 -9.33621e+04 Temperature Pressure (bar) Constr. rmsd 2.95181e+02 -5.44126e+01 1.95216e-04 DD step 119099999 load imb.: force 21.3% Step Time Lambda 119100000 2382000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98812e+03 1.18486e+04 1.02310e+01 5.87907e+01 -8.95796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37541e+04 -1.49793e+04 -1.23407e+05 3.06763e+04 -9.27310e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 2.77589e+00 1.98165e-04 DD step 119104999 load imb.: force 26.3% Step Time Lambda 119105000 2382100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03469e+03 1.20505e+04 1.67822e+01 4.72853e+01 -8.98420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42180e+04 -1.52007e+04 -1.24111e+05 3.07034e+04 -9.34079e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 4.67266e+01 2.13677e-04 DD step 119109999 load imb.: force 25.4% Step Time Lambda 119110000 2382200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96150e+03 1.19771e+04 2.56380e+01 6.63926e+01 -8.91828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42780e+04 -1.51897e+04 -1.23620e+05 3.06346e+04 -9.29851e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 -1.77994e+02 2.01491e-04 DD step 119114999 load imb.: force 19.1% Step Time Lambda 119115000 2382300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97908e+03 1.18175e+04 2.11404e+01 7.72041e+01 -8.93046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38306e+04 -1.49349e+04 -1.23175e+05 3.07790e+04 -9.23963e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 -5.93048e+00 2.02401e-04 DD step 119119999 load imb.: force 21.3% Step Time Lambda 119120000 2382400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09182e+03 1.19844e+04 8.46410e+00 4.21143e+01 -8.95899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41537e+04 -1.52117e+04 -1.23829e+05 3.04775e+04 -9.33511e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 3.37673e+01 1.96686e-04 DD step 119124999 load imb.: force 27.8% Step Time Lambda 119125000 2382500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12694e+03 1.20287e+04 1.51571e+01 5.38324e+01 -8.95169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40344e+04 -1.50776e+04 -1.23404e+05 3.13344e+04 -9.20699e+04 Temperature Pressure (bar) Constr. rmsd 3.06892e+02 3.03703e+01 2.03970e-04 DD step 119129999 load imb.: force 21.7% Step Time Lambda 119130000 2382600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97582e+03 1.18696e+04 2.09252e+01 7.92632e+01 -8.96868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38070e+04 -1.48980e+04 -1.23446e+05 3.06045e+04 -9.28416e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 1.48684e+01 2.00525e-04 DD step 119134999 load imb.: force 23.1% Step Time Lambda 119135000 2382700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12954e+03 1.18291e+04 1.59445e+01 5.17768e+01 -8.94549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37836e+04 -1.50817e+04 -1.23294e+05 3.06123e+04 -9.26815e+04 Temperature Pressure (bar) Constr. rmsd 2.99820e+02 -2.71968e+01 1.89452e-04 DD step 119139999 load imb.: force 22.8% Step Time Lambda 119140000 2382800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09560e+03 1.18753e+04 1.49617e+01 6.04105e+01 -8.96111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44111e+04 -1.51501e+04 -1.24126e+05 3.01969e+04 -9.39292e+04 Temperature Pressure (bar) Constr. rmsd 2.95752e+02 4.52011e+01 2.01405e-04 DD step 119144999 load imb.: force 23.6% Step Time Lambda 119145000 2382900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05526e+03 1.19254e+04 1.82261e+01 5.19636e+01 -8.99261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37582e+04 -1.51403e+04 -1.23774e+05 3.07051e+04 -9.30687e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -6.88457e+01 2.07967e-04 DD step 119149999 load imb.: force 23.1% Step Time Lambda 119150000 2383000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98890e+03 1.21330e+04 3.01465e+01 5.28574e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40387e+04 -1.50691e+04 -1.23186e+05 3.03482e+04 -9.28381e+04 Temperature Pressure (bar) Constr. rmsd 2.97234e+02 3.25290e+01 1.93204e-04 DD step 119154999 load imb.: force 25.6% Step Time Lambda 119155000 2383100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99014e+03 1.19544e+04 2.26489e+01 7.28502e+01 -8.95690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36096e+04 -1.50566e+04 -1.23195e+05 3.07658e+04 -9.24293e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -3.04590e+01 2.12666e-04 DD step 119159999 load imb.: force 21.4% Step Time Lambda 119160000 2383200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14683e+03 1.17445e+04 1.03228e+01 8.07576e+01 -8.93867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41207e+04 -1.50811e+04 -1.23606e+05 3.04098e+04 -9.31961e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 -3.70714e+01 1.89533e-04 DD step 119164999 load imb.: force 24.9% Step Time Lambda 119165000 2383300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21186e+03 1.20894e+04 2.76040e+01 7.86229e+01 -8.83985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41050e+04 -1.51710e+04 -1.22267e+05 3.06346e+04 -9.16323e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 -6.75928e+01 1.92583e-04 DD step 119169999 load imb.: force 23.0% Step Time Lambda 119170000 2383400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02916e+03 1.20586e+04 1.47142e+01 6.99884e+01 -8.86770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39099e+04 -1.50414e+04 -1.22456e+05 3.07737e+04 -9.16822e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 -2.54522e+01 1.93152e-04 DD step 119174999 load imb.: force 21.7% Step Time Lambda 119175000 2383500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91565e+03 1.19997e+04 1.25334e+01 7.82405e+01 -8.88957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45236e+04 -1.50055e+04 -1.23419e+05 3.02784e+04 -9.31402e+04 Temperature Pressure (bar) Constr. rmsd 2.96550e+02 -3.09936e+00 1.91583e-04 DD step 119179999 load imb.: force 21.6% Step Time Lambda 119180000 2383600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21628e+03 1.21427e+04 2.08117e+01 5.54193e+01 -8.95702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42429e+04 -1.52563e+04 -1.23634e+05 3.08689e+04 -9.27652e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 -4.09406e+01 1.94809e-04 DD step 119184999 load imb.: force 21.6% Step Time Lambda 119185000 2383700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16486e+03 1.20861e+04 2.24245e+01 4.98557e+01 -8.88735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45910e+04 -1.51813e+04 -1.23323e+05 3.03889e+04 -9.29337e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 1.17531e+02 2.10532e-04 DD step 119189999 load imb.: force 21.5% Step Time Lambda 119190000 2383800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12017e+03 1.18465e+04 2.16488e+01 5.81015e+01 -8.90400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38629e+04 -1.49951e+04 -1.22852e+05 3.12899e+04 -9.15618e+04 Temperature Pressure (bar) Constr. rmsd 3.06456e+02 8.37795e+01 1.96141e-04 DD step 119194999 load imb.: force 22.1% Step Time Lambda 119195000 2383900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36469e+03 1.21847e+04 1.85854e+01 6.42536e+01 -8.91909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.52368e+04 -1.22976e+05 3.07838e+04 -9.21918e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 6.45430e+01 1.97975e-04 DD step 119199999 load imb.: force 23.0% Step Time Lambda 119200000 2384000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95387e+03 1.19484e+04 1.91379e+01 7.56393e+01 -8.93398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38479e+04 -1.50430e+04 -1.23234e+05 3.09649e+04 -9.22687e+04 Temperature Pressure (bar) Constr. rmsd 3.03273e+02 -3.52777e+01 2.06651e-04 DD step 119204999 load imb.: force 22.6% Step Time Lambda 119205000 2384100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04336e+03 1.20856e+04 2.79708e+01 5.60048e+01 -8.88531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42506e+04 -1.51054e+04 -1.22996e+05 3.02212e+04 -9.27750e+04 Temperature Pressure (bar) Constr. rmsd 2.95990e+02 6.45449e+01 1.94221e-04 DD step 119209999 load imb.: force 22.8% Step Time Lambda 119210000 2384200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10017e+03 1.22706e+04 2.14551e+01 5.35571e+01 -8.91132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47869e+04 -1.53266e+04 -1.23781e+05 3.00846e+04 -9.36964e+04 Temperature Pressure (bar) Constr. rmsd 2.94652e+02 1.33527e+01 2.02580e-04 DD step 119214999 load imb.: force 23.6% Step Time Lambda 119215000 2384300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00584e+03 1.18713e+04 1.62126e+01 9.16022e+01 -8.88786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42602e+04 -1.49372e+04 -1.23091e+05 3.07671e+04 -9.23239e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -3.51029e+01 2.01406e-04 DD step 119219999 load imb.: force 19.1% Step Time Lambda 119220000 2384400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05977e+03 1.19294e+04 1.75662e+01 6.61465e+01 -8.91849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31276e+04 -1.49067e+04 -1.22146e+05 3.04957e+04 -9.16506e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 -6.48122e+01 1.96830e-04 DD step 119224999 load imb.: force 21.2% Step Time Lambda 119225000 2384500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03311e+03 1.19626e+04 1.78151e+01 7.17217e+01 -8.92430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.49511e+04 -1.23532e+05 3.06823e+04 -9.28500e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 4.35850e+01 1.94300e-04 DD step 119229999 load imb.: force 21.8% Step Time Lambda 119230000 2384600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98351e+03 1.16044e+04 1.89724e+01 6.59465e+01 -8.95860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32936e+04 -1.48227e+04 -1.23029e+05 3.12456e+04 -9.17838e+04 Temperature Pressure (bar) Constr. rmsd 3.06023e+02 4.83221e+01 2.17335e-04 DD step 119234999 load imb.: force 23.9% Step Time Lambda 119235000 2384700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88572e+03 1.17295e+04 1.16734e+01 8.46536e+01 -8.96820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31403e+04 -1.47911e+04 -1.22902e+05 3.04644e+04 -9.24375e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 -9.44074e+00 1.93575e-04 DD step 119239999 load imb.: force 25.2% Step Time Lambda 119240000 2384800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07397e+03 1.21635e+04 1.10954e+01 7.44272e+01 -8.93200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48049e+04 -1.51022e+04 -1.23904e+05 3.06877e+04 -9.32164e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 6.77744e+01 1.98963e-04 DD step 119244999 load imb.: force 24.7% Step Time Lambda 119245000 2384900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97762e+03 1.19097e+04 2.13174e+01 5.56011e+01 -8.90045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37713e+04 -1.50621e+04 -1.22874e+05 3.10106e+04 -9.18632e+04 Temperature Pressure (bar) Constr. rmsd 3.03721e+02 5.00063e+01 1.94713e-04 DD step 119249999 load imb.: force 25.5% Step Time Lambda 119250000 2385000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09616e+03 1.21166e+04 2.65786e+01 6.97344e+01 -8.92680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37509e+04 -1.51027e+04 -1.22813e+05 3.10437e+04 -9.17689e+04 Temperature Pressure (bar) Constr. rmsd 3.04045e+02 8.33882e+00 2.07337e-04 DD step 119254999 load imb.: force 25.1% Step Time Lambda 119255000 2385100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93142e+03 1.18230e+04 2.33913e+01 6.72837e+01 -8.89689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39752e+04 -1.49619e+04 -1.23061e+05 3.03479e+04 -9.27129e+04 Temperature Pressure (bar) Constr. rmsd 2.97231e+02 -4.93425e+01 1.83938e-04 DD step 119259999 load imb.: force 23.1% Step Time Lambda 119260000 2385200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00871e+03 1.19347e+04 1.27885e+01 4.58006e+01 -8.97881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40653e+04 -1.49763e+04 -1.23828e+05 3.09283e+04 -9.28994e+04 Temperature Pressure (bar) Constr. rmsd 3.02916e+02 2.17300e+01 2.09520e-04 DD step 119264999 load imb.: force 25.6% Step Time Lambda 119265000 2385300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98627e+03 1.21019e+04 1.86042e+01 5.31960e+01 -8.88747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43657e+04 -1.50929e+04 -1.23173e+05 3.05622e+04 -9.26111e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -5.63916e+01 2.02800e-04 DD step 119269999 load imb.: force 25.6% Step Time Lambda 119270000 2385400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86566e+03 1.22114e+04 1.11760e+01 6.24206e+01 -8.92109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46142e+04 -1.52875e+04 -1.23962e+05 3.06122e+04 -9.33499e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 8.59392e+01 1.90095e-04 DD step 119274999 load imb.: force 24.3% Step Time Lambda 119275000 2385500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07538e+03 1.17680e+04 1.76432e+01 6.10805e+01 -8.98558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40501e+04 -1.49155e+04 -1.23899e+05 3.04927e+04 -9.34066e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -4.41906e+01 1.87492e-04 DD step 119279999 load imb.: force 22.0% Step Time Lambda 119280000 2385600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11615e+03 1.21595e+04 1.76094e+01 4.68965e+01 -8.94985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41709e+04 -1.52317e+04 -1.23561e+05 3.08542e+04 -9.27068e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 -3.57194e+01 2.15280e-04 DD step 119284999 load imb.: force 20.3% Step Time Lambda 119285000 2385700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96602e+03 1.18675e+04 1.31052e+01 6.53979e+01 -8.93086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38579e+04 -1.50019e+04 -1.23256e+05 3.07408e+04 -9.25155e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 -1.23121e+02 1.93688e-04 DD step 119289999 load imb.: force 22.1% Step Time Lambda 119290000 2385800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08625e+03 1.19861e+04 1.93495e+01 7.35751e+01 -8.95816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42939e+04 -1.49289e+04 -1.23639e+05 3.05438e+04 -9.30954e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 -1.59875e+01 1.97919e-04 DD step 119294999 load imb.: force 22.3% Step Time Lambda 119295000 2385900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03482e+03 1.18770e+04 1.78259e+01 5.31132e+01 -8.97009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42917e+04 -1.50736e+04 -1.24083e+05 3.08394e+04 -9.32440e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 6.11022e+01 1.93244e-04 DD step 119299999 load imb.: force 22.1% Step Time Lambda 119300000 2386000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16098e+03 1.16706e+04 1.35244e+01 7.62644e+01 -8.91537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32839e+04 -1.49075e+04 -1.22424e+05 3.04044e+04 -9.20193e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 -5.11527e+01 2.02206e-04 DD step 119304999 load imb.: force 22.7% Step Time Lambda 119305000 2386100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90120e+03 1.21376e+04 1.68243e+01 6.76589e+01 -8.91461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43610e+04 -1.49504e+04 -1.23334e+05 3.09805e+04 -9.23536e+04 Temperature Pressure (bar) Constr. rmsd 3.03427e+02 -7.48251e+00 2.01052e-04 DD step 119309999 load imb.: force 24.7% Step Time Lambda 119310000 2386200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09738e+03 1.17304e+04 2.65962e+01 5.08193e+01 -8.90535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38565e+04 -1.50141e+04 -1.23019e+05 3.06087e+04 -9.24102e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -6.54912e+01 1.92459e-04 DD step 119314999 load imb.: force 22.5% Step Time Lambda 119315000 2386300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16225e+03 1.17556e+04 1.56996e+01 4.72700e+01 -8.91869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39684e+04 -1.49413e+04 -1.23116e+05 3.05814e+04 -9.25344e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 4.33188e+01 1.86294e-04 DD step 119319999 load imb.: force 26.1% Step Time Lambda 119320000 2386400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04940e+03 1.21434e+04 1.61925e+01 5.97706e+01 -8.96269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39831e+04 -1.51054e+04 -1.23447e+05 3.04132e+04 -9.30334e+04 Temperature Pressure (bar) Constr. rmsd 2.97870e+02 1.53790e+00 1.93666e-04 DD step 119324999 load imb.: force 24.5% Step Time Lambda 119325000 2386500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07177e+03 1.19002e+04 1.40969e+01 6.99421e+01 -8.92505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42382e+04 -1.50497e+04 -1.23482e+05 3.07414e+04 -9.27410e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 5.01318e+01 1.97015e-04 DD step 119329999 load imb.: force 24.8% Step Time Lambda 119330000 2386600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00678e+03 1.19248e+04 1.85010e+01 4.70068e+01 -8.87948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39005e+04 -1.50021e+04 -1.22700e+05 3.06399e+04 -9.20604e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 -2.02112e+01 1.98937e-04 DD step 119334999 load imb.: force 22.1% Step Time Lambda 119335000 2386700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02709e+03 1.17548e+04 1.68810e+01 5.77830e+01 -8.92354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35597e+04 -1.50583e+04 -1.22997e+05 3.06621e+04 -9.23347e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -3.67996e+01 1.99037e-04 DD step 119339999 load imb.: force 22.3% Step Time Lambda 119340000 2386800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14055e+03 1.20476e+04 1.60313e+01 5.43057e+01 -8.96887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42916e+04 -1.50710e+04 -1.23793e+05 3.07931e+04 -9.29998e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 -4.32732e+01 2.02518e-04 DD step 119344999 load imb.: force 22.3% Step Time Lambda 119345000 2386900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96861e+03 1.19560e+04 1.97159e+01 4.38543e+01 -8.98966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44285e+04 -1.50878e+04 -1.24425e+05 3.07047e+04 -9.37200e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -4.97412e+01 1.95804e-04 DD step 119349999 load imb.: force 24.2% Step Time Lambda 119350000 2387000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88765e+03 1.20809e+04 3.14735e+01 5.93360e+01 -8.93902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37781e+04 -1.49852e+04 -1.23094e+05 3.08444e+04 -9.22498e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 -6.42449e+00 1.91600e-04 DD step 119354999 load imb.: force 20.1% Step Time Lambda 119355000 2387100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93366e+03 1.18452e+04 1.18385e+01 8.87282e+01 -8.96756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38350e+04 -1.49727e+04 -1.23604e+05 3.04100e+04 -9.31938e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 -7.38118e+01 1.87332e-04 DD step 119359999 load imb.: force 25.1% Step Time Lambda 119360000 2387200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17188e+03 1.17264e+04 1.96717e+01 5.94903e+01 -8.95846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37378e+04 -1.50308e+04 -1.23376e+05 3.04399e+04 -9.29358e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 6.72040e+01 1.93302e-04 DD step 119364999 load imb.: force 21.0% Step Time Lambda 119365000 2387300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10950e+03 1.19903e+04 1.31180e+01 6.57218e+01 -8.89850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40792e+04 -1.50944e+04 -1.22980e+05 3.04797e+04 -9.25002e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 -2.99773e+01 2.06901e-04 DD step 119369999 load imb.: force 22.5% Step Time Lambda 119370000 2387400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96292e+03 1.18744e+04 7.68273e+00 5.12930e+01 -8.95832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34310e+04 -1.48789e+04 -1.22997e+05 3.08233e+04 -9.21735e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 -3.09512e+01 1.88051e-04 DD step 119374999 load imb.: force 25.5% Step Time Lambda 119375000 2387500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11500e+03 1.20875e+04 2.39458e+01 5.86994e+01 -8.93597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46524e+04 -1.52304e+04 -1.23957e+05 3.02522e+04 -9.37052e+04 Temperature Pressure (bar) Constr. rmsd 2.96294e+02 -4.15267e+01 1.86840e-04 DD step 119379999 load imb.: force 22.2% Step Time Lambda 119380000 2387600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14409e+03 1.18173e+04 9.20478e+00 4.05943e+01 -8.92794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38301e+04 -1.50017e+04 -1.23100e+05 3.05136e+04 -9.25865e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 -2.16220e+01 1.90823e-04 DD step 119384999 load imb.: force 22.3% Step Time Lambda 119385000 2387700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01724e+03 1.19313e+04 1.50271e+01 5.76990e+01 -8.89054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41153e+04 -1.51744e+04 -1.23174e+05 3.07178e+04 -9.24561e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 1.83655e+01 1.97057e-04 DD step 119389999 load imb.: force 24.7% Step Time Lambda 119390000 2387800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15101e+03 1.18048e+04 2.59613e+01 5.14144e+01 -8.92048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39561e+04 -1.50648e+04 -1.23193e+05 3.06451e+04 -9.25475e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -5.51301e+01 1.90733e-04 DD step 119394999 load imb.: force 23.2% Step Time Lambda 119395000 2387900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88859e+03 1.20110e+04 1.01745e+01 4.31155e+01 -8.98389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38546e+04 -1.49268e+04 -1.23667e+05 3.02169e+04 -9.34504e+04 Temperature Pressure (bar) Constr. rmsd 2.95948e+02 2.78966e+01 1.96438e-04 DD step 119399999 load imb.: force 21.8% Step Time Lambda 119400000 2388000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99348e+03 1.20266e+04 1.46816e+01 3.87704e+01 -8.95117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44976e+04 -1.51083e+04 -1.24044e+05 3.03740e+04 -9.36701e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 3.59852e+01 1.94048e-04 DD step 119404999 load imb.: force 19.9% Step Time Lambda 119405000 2388100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02604e+03 1.18691e+04 1.74238e+01 7.75049e+01 -8.89314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39532e+04 -1.50228e+04 -1.22917e+05 3.06047e+04 -9.23127e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 4.85202e+01 1.96843e-04 DD step 119409999 load imb.: force 20.2% Step Time Lambda 119410000 2388200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96453e+03 1.18527e+04 1.06684e+01 7.44617e+01 -8.93050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41014e+04 -1.49817e+04 -1.23486e+05 3.08221e+04 -9.26636e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 3.25177e+01 1.99577e-04 DD step 119414999 load imb.: force 22.9% Step Time Lambda 119415000 2388300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01904e+03 1.18899e+04 1.28881e+01 8.91808e+01 -8.91755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37577e+04 -1.49922e+04 -1.22914e+05 3.10809e+04 -9.18334e+04 Temperature Pressure (bar) Constr. rmsd 3.04410e+02 2.03419e+00 1.97659e-04 DD step 119419999 load imb.: force 22.7% Step Time Lambda 119420000 2388400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26400e+03 1.20758e+04 1.69401e+01 3.89941e+01 -8.92059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40984e+04 -1.51844e+04 -1.23093e+05 3.10828e+04 -9.20101e+04 Temperature Pressure (bar) Constr. rmsd 3.04428e+02 -4.07609e+01 2.00623e-04 DD step 119424999 load imb.: force 24.4% Step Time Lambda 119425000 2388500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94690e+03 1.16912e+04 1.47513e+01 6.88236e+01 -8.86172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38945e+04 -1.49195e+04 -1.22710e+05 3.09536e+04 -9.17560e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 -9.92884e+00 2.06162e-04 DD step 119429999 load imb.: force 22.9% Step Time Lambda 119430000 2388600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23252e+03 1.17729e+04 1.15855e+01 6.32815e+01 -8.89709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37838e+04 -1.50384e+04 -1.22713e+05 3.08557e+04 -9.18570e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 3.42281e+01 2.10917e-04 DD step 119434999 load imb.: force 20.4% Step Time Lambda 119435000 2388700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94686e+03 1.20399e+04 1.77415e+01 4.46787e+01 -8.96946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.50965e+04 -1.24290e+05 3.07386e+04 -9.35512e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 3.98263e+01 2.00044e-04 DD step 119439999 load imb.: force 24.3% Step Time Lambda 119440000 2388800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11827e+03 1.17190e+04 1.55702e+01 5.81411e+01 -8.96478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35426e+04 -1.50729e+04 -1.23352e+05 3.10069e+04 -9.23454e+04 Temperature Pressure (bar) Constr. rmsd 3.03685e+02 -1.69073e+00 2.00121e-04 DD step 119444999 load imb.: force 24.5% Step Time Lambda 119445000 2388900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10833e+03 1.19148e+04 2.05231e+01 4.63400e+01 -8.95244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41391e+04 -1.51006e+04 -1.23674e+05 3.06134e+04 -9.30605e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 -8.25519e+01 1.97498e-04 Writing checkpoint, step 119447070 at Sat Apr 4 18:39:02 2015 DD step 119449999 load imb.: force 26.4% Step Time Lambda 119450000 2389000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13976e+03 1.17861e+04 2.32333e+01 6.48140e+01 -8.97225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38812e+04 -1.50880e+04 -1.23678e+05 3.06782e+04 -9.29996e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 -2.04950e+01 1.89776e-04 DD step 119454999 load imb.: force 23.8% Step Time Lambda 119455000 2389100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96172e+03 1.21347e+04 1.54050e+01 6.30665e+01 -8.89015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.51069e+04 -1.23300e+05 3.06013e+04 -9.26986e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 7.54391e+00 1.88692e-04 DD step 119459999 load imb.: force 22.8% Step Time Lambda 119460000 2389200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16185e+03 1.18475e+04 1.13364e+01 6.90816e+01 -8.91221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36474e+04 -1.50153e+04 -1.22695e+05 3.05728e+04 -9.21221e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 1.39768e+01 1.93432e-04 DD step 119464999 load imb.: force 24.9% Step Time Lambda 119465000 2389300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93954e+03 1.16868e+04 1.68486e+01 7.89266e+01 -8.88981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34983e+04 -1.50133e+04 -1.22688e+05 3.06399e+04 -9.20477e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 3.58169e+01 1.94584e-04 DD step 119469999 load imb.: force 22.0% Step Time Lambda 119470000 2389400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19502e+03 1.19673e+04 1.16538e+01 5.37485e+01 -8.93802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41835e+04 -1.50244e+04 -1.23360e+05 3.08462e+04 -9.25141e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 -2.25385e+01 2.04478e-04 DD step 119474999 load imb.: force 29.1% Step Time Lambda 119475000 2389500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03571e+03 1.20138e+04 1.39205e+01 5.53466e+01 -8.90657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47767e+04 -1.51452e+04 -1.23869e+05 3.07387e+04 -9.31302e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 3.79287e+01 1.97064e-04 DD step 119479999 load imb.: force 22.3% Step Time Lambda 119480000 2389600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11922e+03 1.18148e+04 2.54537e+01 5.39917e+01 -8.96683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36515e+04 -1.50033e+04 -1.23310e+05 3.05858e+04 -9.27238e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -8.68057e+01 1.94722e-04 DD step 119484999 load imb.: force 21.9% Step Time Lambda 119485000 2389700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86467e+03 1.21572e+04 8.13887e+00 6.08696e+01 -8.93624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44379e+04 -1.50343e+04 -1.23744e+05 3.03905e+04 -9.33533e+04 Temperature Pressure (bar) Constr. rmsd 2.97648e+02 4.26247e+01 1.94927e-04 DD step 119489999 load imb.: force 21.6% Step Time Lambda 119490000 2389800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10483e+03 1.20022e+04 2.58861e+01 6.61663e+01 -8.93272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47508e+04 -1.51217e+04 -1.24001e+05 3.00926e+04 -9.39080e+04 Temperature Pressure (bar) Constr. rmsd 2.94730e+02 4.80763e+01 1.95834e-04 DD step 119494999 load imb.: force 24.0% Step Time Lambda 119495000 2389900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00307e+03 1.20137e+04 8.02989e+00 4.89836e+01 -8.96438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41589e+04 -1.51072e+04 -1.23836e+05 3.04329e+04 -9.34032e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 -2.23554e+01 1.95421e-04 DD step 119499999 load imb.: force 22.6% Step Time Lambda 119500000 2390000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09634e+03 1.18893e+04 1.44931e+01 6.20588e+01 -8.86334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41952e+04 -1.48984e+04 -1.22665e+05 3.06618e+04 -9.20031e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 7.24236e+00 1.92711e-04 DD step 119504999 load imb.: force 23.6% Step Time Lambda 119505000 2390100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25057e+03 1.18185e+04 1.48066e+01 5.16189e+01 -8.96644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39782e+04 -1.50480e+04 -1.23555e+05 3.07245e+04 -9.28306e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 -3.19399e+01 1.93080e-04 DD step 119509999 load imb.: force 19.7% Step Time Lambda 119510000 2390200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16653e+03 1.18791e+04 1.21859e+01 7.63512e+01 -8.98568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38072e+04 -1.49777e+04 -1.23507e+05 3.05592e+04 -9.29482e+04 Temperature Pressure (bar) Constr. rmsd 2.99300e+02 -5.21549e+01 1.92908e-04 DD step 119514999 load imb.: force 23.6% Step Time Lambda 119515000 2390300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00868e+03 1.18353e+04 2.15879e+01 7.70474e+01 -8.99689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34975e+04 -1.48396e+04 -1.23363e+05 3.05299e+04 -9.28334e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 -7.82721e+01 2.00023e-04 DD step 119519999 load imb.: force 23.8% Step Time Lambda 119520000 2390400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09257e+03 1.19155e+04 1.13252e+01 5.96292e+01 -8.88543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44737e+04 -1.52684e+04 -1.23517e+05 3.06277e+04 -9.28896e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 1.57991e+01 1.96114e-04 DD step 119524999 load imb.: force 27.5% Step Time Lambda 119525000 2390500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13971e+03 1.17866e+04 1.68506e+01 6.57952e+01 -8.94387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32162e+04 -1.49806e+04 -1.22626e+05 3.06659e+04 -9.19606e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -4.91815e+01 2.06111e-04 DD step 119529999 load imb.: force 26.2% Step Time Lambda 119530000 2390600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31633e+03 1.19763e+04 3.06885e+01 5.64543e+01 -8.94546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44186e+04 -1.52550e+04 -1.23748e+05 3.09842e+04 -9.27642e+04 Temperature Pressure (bar) Constr. rmsd 3.03463e+02 5.79366e+01 2.02942e-04 DD step 119534999 load imb.: force 20.8% Step Time Lambda 119535000 2390700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96740e+03 1.18250e+04 2.62187e+01 4.72874e+01 -8.91685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37076e+04 -1.49997e+04 -1.23010e+05 3.09186e+04 -9.20913e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 2.42298e+01 2.00534e-04 DD step 119539999 load imb.: force 25.4% Step Time Lambda 119540000 2390800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89834e+03 1.18819e+04 2.68943e+01 7.01388e+01 -8.88662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39555e+04 -1.49956e+04 -1.22940e+05 3.12346e+04 -9.17055e+04 Temperature Pressure (bar) Constr. rmsd 3.05915e+02 -5.45364e+00 2.03927e-04 DD step 119544999 load imb.: force 21.6% Step Time Lambda 119545000 2390900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95936e+03 1.21194e+04 1.45404e+01 6.03008e+01 -8.91091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48139e+04 -1.51138e+04 -1.23883e+05 3.04260e+04 -9.34572e+04 Temperature Pressure (bar) Constr. rmsd 2.97995e+02 1.26320e+01 1.86250e-04 DD step 119549999 load imb.: force 23.9% Step Time Lambda 119550000 2391000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10725e+03 1.18931e+04 1.91140e+01 6.21781e+01 -8.96153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41861e+04 -1.49469e+04 -1.23667e+05 3.12105e+04 -9.24561e+04 Temperature Pressure (bar) Constr. rmsd 3.05679e+02 7.48312e+01 1.98348e-04 DD step 119554999 load imb.: force 21.2% Step Time Lambda 119555000 2391100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01652e+03 1.19538e+04 1.35241e+01 7.51941e+01 -8.97755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45246e+04 -1.50472e+04 -1.24288e+05 3.11321e+04 -9.31560e+04 Temperature Pressure (bar) Constr. rmsd 3.04912e+02 3.53689e+01 2.09298e-04 DD step 119559999 load imb.: force 24.9% Step Time Lambda 119560000 2391200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17125e+03 1.18693e+04 6.69522e+00 5.34185e+01 -8.94726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33016e+04 -1.50736e+04 -1.22747e+05 3.04532e+04 -9.22940e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 -1.16874e+02 2.03910e-04 DD step 119564999 load imb.: force 22.8% Step Time Lambda 119565000 2391300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97652e+03 1.19494e+04 5.74207e+00 6.84160e+01 -8.92057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39855e+04 -1.47558e+04 -1.22947e+05 3.08154e+04 -9.21315e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 6.06249e+01 2.05129e-04 DD step 119569999 load imb.: force 22.4% Step Time Lambda 119570000 2391400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90934e+03 1.17947e+04 1.17021e+01 5.56699e+01 -8.90458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40089e+04 -1.47731e+04 -1.23056e+05 3.11464e+04 -9.19100e+04 Temperature Pressure (bar) Constr. rmsd 3.05052e+02 2.82650e+01 2.10877e-04 DD step 119574999 load imb.: force 22.5% Step Time Lambda 119575000 2391500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98166e+03 1.18171e+04 2.01679e+01 6.38078e+01 -8.97070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35577e+04 -1.49606e+04 -1.23343e+05 3.07645e+04 -9.25781e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 -2.76012e+01 1.91990e-04 DD step 119579999 load imb.: force 26.1% Step Time Lambda 119580000 2391600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03284e+03 1.22015e+04 1.95332e+01 4.64312e+01 -8.90354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48169e+04 -1.54171e+04 -1.23969e+05 3.02961e+04 -9.36731e+04 Temperature Pressure (bar) Constr. rmsd 2.96723e+02 -2.11757e+01 1.96190e-04 DD step 119584999 load imb.: force 24.6% Step Time Lambda 119585000 2391700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96907e+03 1.18484e+04 4.14966e+01 5.09635e+01 -8.88907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45242e+04 -1.50768e+04 -1.23582e+05 3.06560e+04 -9.29258e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 1.71302e+01 1.96976e-04 DD step 119589999 load imb.: force 23.0% Step Time Lambda 119590000 2391800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90539e+03 1.18107e+04 1.12979e+01 7.45929e+01 -8.93457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38646e+04 -1.50092e+04 -1.23418e+05 3.06219e+04 -9.27956e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 -1.27829e+02 1.96870e-04 DD step 119594999 load imb.: force 26.0% Step Time Lambda 119595000 2391900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09312e+03 1.17178e+04 1.44018e+01 4.96096e+01 -8.92556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37638e+04 -1.49584e+04 -1.23103e+05 3.05990e+04 -9.25038e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 -9.21910e+00 2.03135e-04 DD step 119599999 load imb.: force 19.3% Step Time Lambda 119600000 2392000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18846e+03 1.16266e+04 1.74996e+01 5.69382e+01 -8.93014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35069e+04 -1.49499e+04 -1.22869e+05 3.04631e+04 -9.24057e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 -4.22464e+00 1.94185e-04 DD step 119604999 load imb.: force 21.8% Step Time Lambda 119605000 2392100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22097e+03 1.16848e+04 3.21091e+01 5.01143e+01 -8.89826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35761e+04 -1.49315e+04 -1.22502e+05 3.04792e+04 -9.20231e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 2.13439e+01 1.91319e-04 DD step 119609999 load imb.: force 26.3% Step Time Lambda 119610000 2392200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10174e+03 1.18331e+04 1.94367e+01 4.53402e+01 -8.92664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36745e+04 -1.49987e+04 -1.22940e+05 3.05489e+04 -9.23912e+04 Temperature Pressure (bar) Constr. rmsd 2.99199e+02 -3.03126e+01 1.96221e-04 DD step 119614999 load imb.: force 21.1% Step Time Lambda 119615000 2392300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98285e+03 1.17746e+04 9.65405e+00 4.94083e+01 -8.89869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32962e+04 -1.49546e+04 -1.22421e+05 3.07603e+04 -9.16608e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -2.55816e+01 1.97063e-04 DD step 119619999 load imb.: force 23.5% Step Time Lambda 119620000 2392400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03838e+03 1.19385e+04 1.21431e+01 5.40852e+01 -8.95175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42789e+04 -1.49106e+04 -1.23664e+05 3.03471e+04 -9.33169e+04 Temperature Pressure (bar) Constr. rmsd 2.97223e+02 -2.19574e+01 1.91980e-04 DD step 119624999 load imb.: force 19.8% Step Time Lambda 119625000 2392500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22875e+03 1.18864e+04 2.02411e+01 6.90476e+01 -8.95831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42340e+04 -1.51162e+04 -1.23729e+05 3.13107e+04 -9.24181e+04 Temperature Pressure (bar) Constr. rmsd 3.06660e+02 -3.52390e+01 2.03362e-04 DD step 119629999 load imb.: force 23.3% Step Time Lambda 119630000 2392600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17645e+03 1.17796e+04 6.83549e+00 5.75248e+01 -8.93195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44692e+04 -1.53007e+04 -1.24069e+05 3.00785e+04 -9.39904e+04 Temperature Pressure (bar) Constr. rmsd 2.94592e+02 1.71530e+01 1.83683e-04 DD step 119634999 load imb.: force 20.8% Step Time Lambda 119635000 2392700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99533e+03 1.17470e+04 1.78677e+01 5.69785e+01 -8.93445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40298e+04 -1.49931e+04 -1.23550e+05 3.05892e+04 -9.29610e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 3.34445e+01 1.95454e-04 DD step 119639999 load imb.: force 21.7% Step Time Lambda 119640000 2392800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01526e+03 1.18485e+04 1.18544e+01 4.58185e+01 -8.92191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37992e+04 -1.50382e+04 -1.23135e+05 3.04062e+04 -9.27288e+04 Temperature Pressure (bar) Constr. rmsd 2.97802e+02 1.97116e+01 1.99466e-04 DD step 119644999 load imb.: force 22.9% Step Time Lambda 119645000 2392900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12481e+03 1.19288e+04 2.22033e+01 4.37734e+01 -8.89705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41255e+04 -1.50347e+04 -1.23011e+05 3.03886e+04 -9.26226e+04 Temperature Pressure (bar) Constr. rmsd 2.97629e+02 -4.92806e+00 2.08083e-04 DD step 119649999 load imb.: force 22.9% Step Time Lambda 119650000 2393000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86159e+03 1.19425e+04 3.16126e+01 6.25938e+01 -8.95077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40262e+04 -1.49518e+04 -1.23587e+05 3.05215e+04 -9.30660e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 1.92986e+01 1.91807e-04 DD step 119654999 load imb.: force 21.8% Step Time Lambda 119655000 2393100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94960e+03 1.17322e+04 2.00491e+01 5.13046e+01 -8.93361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41128e+04 -1.50144e+04 -1.23710e+05 3.07339e+04 -9.29762e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 1.83016e+01 2.09339e-04 DD step 119659999 load imb.: force 21.5% Step Time Lambda 119660000 2393200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12343e+03 1.17510e+04 9.43138e+00 6.18977e+01 -8.99304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42023e+04 -1.50545e+04 -1.24241e+05 3.06545e+04 -9.35870e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 2.92470e+01 1.99902e-04 DD step 119664999 load imb.: force 20.3% Step Time Lambda 119665000 2393300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16084e+03 1.18601e+04 1.32629e+01 5.55596e+01 -8.94942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35931e+04 -1.50591e+04 -1.23057e+05 3.00505e+04 -9.30061e+04 Temperature Pressure (bar) Constr. rmsd 2.94318e+02 2.29504e+01 1.81178e-04 DD step 119669999 load imb.: force 21.4% Step Time Lambda 119670000 2393400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90253e+03 1.20273e+04 5.82229e+00 5.34723e+01 -8.95603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45690e+04 -1.51344e+04 -1.24275e+05 3.10459e+04 -9.32287e+04 Temperature Pressure (bar) Constr. rmsd 3.04067e+02 -8.66836e+01 2.04916e-04 DD step 119674999 load imb.: force 25.9% Step Time Lambda 119675000 2393500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00645e+03 1.19151e+04 1.33422e+01 8.44006e+01 -8.95639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41324e+04 -1.48944e+04 -1.23571e+05 3.01201e+04 -9.34513e+04 Temperature Pressure (bar) Constr. rmsd 2.94999e+02 1.72572e+02 1.93205e-04 DD step 119679999 load imb.: force 24.0% Step Time Lambda 119680000 2393600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12903e+03 1.20028e+04 1.17572e+01 6.19530e+01 -8.97064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42087e+04 -1.51675e+04 -1.23877e+05 3.10326e+04 -9.28444e+04 Temperature Pressure (bar) Constr. rmsd 3.03937e+02 5.00785e+01 1.91209e-04 DD step 119684999 load imb.: force 19.3% Step Time Lambda 119685000 2393700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08739e+03 1.19453e+04 2.19766e+01 6.36153e+01 -8.97074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35195e+04 -1.50903e+04 -1.23199e+05 3.10791e+04 -9.21199e+04 Temperature Pressure (bar) Constr. rmsd 3.04392e+02 -1.53817e+01 2.02199e-04 DD step 119689999 load imb.: force 20.2% Step Time Lambda 119690000 2393800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12924e+03 1.19419e+04 4.43661e+00 4.07063e+01 -8.97172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34085e+04 -1.51562e+04 -1.23166e+05 3.04552e+04 -9.27104e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 -5.32498e+01 1.93071e-04 DD step 119694999 load imb.: force 21.8% Step Time Lambda 119695000 2393900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98345e+03 1.20646e+04 1.40401e+01 6.83158e+01 -8.89687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45464e+04 -1.52533e+04 -1.23638e+05 3.08272e+04 -9.28108e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 5.03485e+01 1.88401e-04 DD step 119699999 load imb.: force 24.0% Step Time Lambda 119700000 2394000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01437e+03 1.17642e+04 1.50497e+01 6.08905e+01 -8.88569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40005e+04 -1.50956e+04 -1.23098e+05 3.08280e+04 -9.22704e+04 Temperature Pressure (bar) Constr. rmsd 3.01932e+02 -3.17022e+01 1.96938e-04 DD step 119704999 load imb.: force 25.7% Step Time Lambda 119705000 2394100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18123e+03 1.20105e+04 1.63396e+01 4.37476e+01 -8.93014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39224e+04 -1.51722e+04 -1.23144e+05 3.06258e+04 -9.25185e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 -4.92735e+01 1.89033e-04 DD step 119709999 load imb.: force 28.8% Step Time Lambda 119710000 2394200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29117e+03 1.20617e+04 1.45608e+01 4.18011e+01 -8.96434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37862e+04 -1.51443e+04 -1.23165e+05 3.02938e+04 -9.28709e+04 Temperature Pressure (bar) Constr. rmsd 2.96700e+02 -1.65950e+01 1.95319e-04 DD step 119714999 load imb.: force 23.9% Step Time Lambda 119715000 2394300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88913e+03 1.19174e+04 1.91487e+01 5.27129e+01 -8.93688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39058e+04 -1.49702e+04 -1.23366e+05 3.01567e+04 -9.32097e+04 Temperature Pressure (bar) Constr. rmsd 2.95358e+02 -4.04399e+01 1.84626e-04 DD step 119719999 load imb.: force 23.2% Step Time Lambda 119720000 2394400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99950e+03 1.16618e+04 2.38729e+01 6.02777e+01 -8.90262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37937e+04 -1.49119e+04 -1.22986e+05 3.03288e+04 -9.26575e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 -9.21700e+01 1.96123e-04 DD step 119724999 load imb.: force 24.4% Step Time Lambda 119725000 2394500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04184e+03 1.19151e+04 3.32428e+00 4.84338e+01 -8.92420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34711e+04 -1.49448e+04 -1.22649e+05 3.02529e+04 -9.23964e+04 Temperature Pressure (bar) Constr. rmsd 2.96300e+02 -7.20621e+01 1.81116e-04 DD step 119729999 load imb.: force 21.8% Step Time Lambda 119730000 2394600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83812e+03 1.18180e+04 1.11183e+01 5.10655e+01 -8.96348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34956e+04 -1.48843e+04 -1.23296e+05 3.07875e+04 -9.25089e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 -7.45930e+01 2.01204e-04 DD step 119734999 load imb.: force 25.8% Step Time Lambda 119735000 2394700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29716e+03 1.16664e+04 2.53742e+01 5.80732e+01 -8.92876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38488e+04 -1.51528e+04 -1.23242e+05 3.06426e+04 -9.25996e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 3.48817e+01 2.07537e-04 DD step 119739999 load imb.: force 20.9% Step Time Lambda 119740000 2394800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96539e+03 1.18912e+04 1.31897e+01 5.02885e+01 -8.95858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42166e+04 -1.50745e+04 -1.23957e+05 3.04358e+04 -9.35209e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -1.21367e+01 1.94192e-04 DD step 119744999 load imb.: force 22.5% Step Time Lambda 119745000 2394900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15592e+03 1.17925e+04 2.47181e+01 6.10443e+01 -8.92577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37332e+04 -1.48823e+04 -1.22839e+05 3.05630e+04 -9.22760e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 -3.06398e+01 1.97483e-04 DD step 119749999 load imb.: force 20.8% Step Time Lambda 119750000 2395000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03331e+03 1.20360e+04 1.75725e+01 8.08872e+01 -8.93171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36433e+04 -1.50775e+04 -1.22870e+05 3.03428e+04 -9.25272e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 -1.10519e+02 1.94368e-04 DD step 119754999 load imb.: force 22.4% Step Time Lambda 119755000 2395100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10365e+03 1.19858e+04 1.48070e+01 6.92449e+01 -8.97840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41516e+04 -1.49760e+04 -1.23738e+05 3.07472e+04 -9.29908e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 5.85963e+01 2.00229e-04 DD step 119759999 load imb.: force 24.4% Step Time Lambda 119760000 2395200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15603e+03 1.19575e+04 1.31733e+01 4.71293e+01 -9.01915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38234e+04 -1.50759e+04 -1.23917e+05 3.07266e+04 -9.31904e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 4.99792e+01 1.83567e-04 DD step 119764999 load imb.: force 22.5% Step Time Lambda 119765000 2395300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00155e+03 1.20370e+04 9.30905e+00 4.34256e+01 -8.91121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43392e+04 -1.51820e+04 -1.23542e+05 3.05479e+04 -9.29941e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 3.47527e+01 1.96368e-04 DD step 119769999 load imb.: force 22.8% Step Time Lambda 119770000 2395400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99830e+03 1.20442e+04 1.93155e+01 6.54645e+01 -8.93250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40004e+04 -1.50965e+04 -1.23295e+05 3.03664e+04 -9.29284e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 -5.31783e+01 1.97230e-04 DD step 119774999 load imb.: force 24.4% Step Time Lambda 119775000 2395500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94032e+03 1.20295e+04 2.01016e+01 6.98650e+01 -8.90631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43417e+04 -1.50856e+04 -1.23430e+05 3.05325e+04 -9.28980e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 -3.55832e+01 1.97392e-04 DD step 119779999 load imb.: force 22.0% Step Time Lambda 119780000 2395600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09688e+03 1.17110e+04 2.41901e+01 6.36198e+01 -8.90736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34879e+04 -1.48671e+04 -1.22533e+05 3.05412e+04 -9.19917e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 2.29116e+01 1.90991e-04 DD step 119784999 load imb.: force 24.4% Step Time Lambda 119785000 2395700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05214e+03 1.18108e+04 1.31613e+01 4.96865e+01 -8.96306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31460e+04 -1.48350e+04 -1.22686e+05 3.12597e+04 -9.14260e+04 Temperature Pressure (bar) Constr. rmsd 3.06161e+02 4.92942e+01 1.94413e-04 DD step 119789999 load imb.: force 24.4% Step Time Lambda 119790000 2395800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84776e+03 1.18975e+04 7.97288e+00 4.43996e+01 -8.92262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37026e+04 -1.49766e+04 -1.23108e+05 3.08445e+04 -9.22633e+04 Temperature Pressure (bar) Constr. rmsd 3.02095e+02 7.90821e+01 1.90125e-04 DD step 119794999 load imb.: force 19.9% Step Time Lambda 119795000 2395900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88659e+03 1.17795e+04 1.73820e+01 5.86256e+01 -8.87748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38385e+04 -1.48989e+04 -1.22770e+05 3.06707e+04 -9.20995e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 -5.11924e+01 1.99116e-04 DD step 119799999 load imb.: force 22.6% Step Time Lambda 119800000 2396000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13927e+03 1.18719e+04 7.78417e+00 6.43457e+01 -8.89303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38045e+04 -1.49094e+04 -1.22561e+05 3.03714e+04 -9.21895e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 1.13138e+01 1.82244e-04 DD step 119804999 load imb.: force 23.2% Step Time Lambda 119805000 2396100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06111e+03 1.19610e+04 1.67960e+01 5.12897e+01 -8.92333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43432e+04 -1.51527e+04 -1.23639e+05 3.07984e+04 -9.28406e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 1.08616e+02 1.88754e-04 DD step 119809999 load imb.: force 25.8% Step Time Lambda 119810000 2396200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94068e+03 1.17552e+04 1.87110e+01 6.39008e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37343e+04 -1.49420e+04 -1.23086e+05 3.04928e+04 -9.25928e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 -4.24553e+00 1.99926e-04 DD step 119814999 load imb.: force 21.5% Step Time Lambda 119815000 2396300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03313e+03 1.18110e+04 1.38624e+01 6.37679e+01 -8.92903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35444e+04 -1.49666e+04 -1.22880e+05 3.04236e+04 -9.24560e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 -4.99738e+01 1.87616e-04 DD step 119819999 load imb.: force 25.9% Step Time Lambda 119820000 2396400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04140e+03 1.18986e+04 2.41158e+01 6.41834e+01 -8.92188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42188e+04 -1.50632e+04 -1.23473e+05 3.08496e+04 -9.26230e+04 Temperature Pressure (bar) Constr. rmsd 3.02144e+02 -3.75109e+01 1.92574e-04 DD step 119824999 load imb.: force 21.5% Step Time Lambda 119825000 2396500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20124e+03 1.20542e+04 1.34310e+01 5.85817e+01 -8.97116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39640e+04 -1.49701e+04 -1.23318e+05 3.06436e+04 -9.26747e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 -1.98938e+00 2.05834e-04 DD step 119829999 load imb.: force 22.1% Step Time Lambda 119830000 2396600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98495e+03 1.20532e+04 2.57684e+01 5.48750e+01 -8.94586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35002e+04 -1.50148e+04 -1.22855e+05 3.04638e+04 -9.23910e+04 Temperature Pressure (bar) Constr. rmsd 2.98366e+02 3.41286e+01 1.95978e-04 DD step 119834999 load imb.: force 24.7% Step Time Lambda 119835000 2396700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06734e+03 1.20788e+04 9.07601e+00 4.62232e+01 -8.96638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38645e+04 -1.51776e+04 -1.23505e+05 3.11409e+04 -9.23636e+04 Temperature Pressure (bar) Constr. rmsd 3.04997e+02 -1.69890e+01 1.95985e-04 DD step 119839999 load imb.: force 21.8% Step Time Lambda 119840000 2396800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08511e+03 1.19566e+04 2.01799e+01 6.17802e+01 -8.92094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38131e+04 -1.51618e+04 -1.23060e+05 3.04847e+04 -9.25758e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 1.39074e+01 1.95303e-04 DD step 119844999 load imb.: force 22.6% Step Time Lambda 119845000 2396900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03991e+03 1.21257e+04 2.97305e+01 7.68136e+01 -8.96767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44535e+04 -1.50805e+04 -1.23939e+05 3.01419e+04 -9.37966e+04 Temperature Pressure (bar) Constr. rmsd 2.95214e+02 -9.34969e+01 1.94476e-04 DD step 119849999 load imb.: force 23.6% Step Time Lambda 119850000 2397000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23348e+03 1.18167e+04 1.94082e+01 6.57493e+01 -8.98402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37393e+04 -1.51002e+04 -1.23544e+05 3.08807e+04 -9.26636e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 4.26938e+00 2.02189e-04 DD step 119854999 load imb.: force 23.4% Step Time Lambda 119855000 2397100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09539e+03 1.18475e+04 2.00566e+01 3.86017e+01 -8.90545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34191e+04 -1.49732e+04 -1.22445e+05 3.07481e+04 -9.16971e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 2.17765e+01 2.05813e-04 DD step 119859999 load imb.: force 20.5% Step Time Lambda 119860000 2397200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04480e+03 1.18500e+04 3.04900e+01 7.69479e+01 -8.93729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35706e+04 -1.48852e+04 -1.22827e+05 3.02735e+04 -9.25530e+04 Temperature Pressure (bar) Constr. rmsd 2.96502e+02 -5.04391e+01 1.99790e-04 DD step 119864999 load imb.: force 25.4% Step Time Lambda 119865000 2397300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08065e+03 1.18448e+04 8.60889e+00 6.60543e+01 -8.87623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38840e+04 -1.50690e+04 -1.22715e+05 3.04191e+04 -9.22961e+04 Temperature Pressure (bar) Constr. rmsd 2.97928e+02 1.46175e+01 1.92142e-04 DD step 119869999 load imb.: force 24.6% Step Time Lambda 119870000 2397400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11897e+03 1.18821e+04 1.46513e+01 6.11343e+01 -8.92686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42264e+04 -1.50097e+04 -1.23428e+05 3.04126e+04 -9.30152e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 7.84042e+01 1.99370e-04 DD step 119874999 load imb.: force 20.1% Step Time Lambda 119875000 2397500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16191e+03 1.18420e+04 1.23312e+01 6.61656e+01 -8.87125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39307e+04 -1.49160e+04 -1.22477e+05 3.04118e+04 -9.20650e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 2.46772e+01 1.93691e-04 DD step 119879999 load imb.: force 24.9% Step Time Lambda 119880000 2397600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07638e+03 1.20169e+04 1.40312e+01 5.91690e+01 -8.94785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40836e+04 -1.50081e+04 -1.23404e+05 3.08589e+04 -9.25449e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 -3.20709e+00 2.06812e-04 DD step 119884999 load imb.: force 24.6% Step Time Lambda 119885000 2397700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95080e+03 1.20911e+04 2.82800e+01 7.59628e+01 -8.95524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40839e+04 -1.50950e+04 -1.23585e+05 3.04056e+04 -9.31795e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 -3.63041e+01 1.94568e-04 DD step 119889999 load imb.: force 21.9% Step Time Lambda 119890000 2397800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08863e+03 1.20595e+04 2.54862e+01 5.77824e+01 -8.92509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42689e+04 -1.50626e+04 -1.23351e+05 3.10661e+04 -9.22850e+04 Temperature Pressure (bar) Constr. rmsd 3.04265e+02 1.05282e+02 2.01276e-04 DD step 119894999 load imb.: force 23.6% Step Time Lambda 119895000 2397900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03904e+03 1.18036e+04 1.31214e+01 4.92539e+01 -8.93931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40616e+04 -1.49380e+04 -1.23488e+05 3.09040e+04 -9.25838e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 2.99233e+01 1.97581e-04 DD step 119899999 load imb.: force 23.2% Step Time Lambda 119900000 2398000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03959e+03 1.19119e+04 1.79122e+01 5.93388e+01 -8.93702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37739e+04 -1.49806e+04 -1.23096e+05 3.06664e+04 -9.24296e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 -1.06447e+01 1.96166e-04 DD step 119904999 load imb.: force 23.2% Step Time Lambda 119905000 2398100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02262e+03 1.18769e+04 1.67132e+01 4.55459e+01 -8.91239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43542e+04 -1.48989e+04 -1.23415e+05 3.11688e+04 -9.22464e+04 Temperature Pressure (bar) Constr. rmsd 3.05271e+02 1.34427e+02 1.98146e-04 DD step 119909999 load imb.: force 22.0% Step Time Lambda 119910000 2398200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15507e+03 1.16447e+04 1.57110e+01 7.73746e+01 -8.94042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31024e+04 -1.49908e+04 -1.22605e+05 3.10178e+04 -9.15868e+04 Temperature Pressure (bar) Constr. rmsd 3.03792e+02 -3.97454e+01 2.01832e-04 Writing checkpoint, step 119911510 at Sat Apr 4 18:54:02 2015 DD step 119914999 load imb.: force 20.9% Step Time Lambda 119915000 2398300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08961e+03 1.18174e+04 1.65514e+01 6.85234e+01 -8.92790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.50889e+04 -1.24109e+05 3.09123e+04 -9.31964e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 5.55627e+01 1.92175e-04 DD step 119919999 load imb.: force 23.1% Step Time Lambda 119920000 2398400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93379e+03 1.17788e+04 1.59806e+01 7.01335e+01 -8.94096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39428e+04 -1.50461e+04 -1.23600e+05 3.01702e+04 -9.34295e+04 Temperature Pressure (bar) Constr. rmsd 2.95490e+02 -8.20337e+01 1.88384e-04 DD step 119924999 load imb.: force 24.6% Step Time Lambda 119925000 2398500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07771e+03 1.18013e+04 1.58754e+01 4.57679e+01 -8.90319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.50680e+04 -1.23714e+05 3.04829e+04 -9.32313e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 1.75851e+01 1.93774e-04 DD step 119929999 load imb.: force 23.8% Step Time Lambda 119930000 2398600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08070e+03 1.20653e+04 1.60751e+01 6.72115e+01 -8.89434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35056e+04 -1.50740e+04 -1.22294e+05 3.09098e+04 -9.13839e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 -1.31805e+02 1.91731e-04 DD step 119934999 load imb.: force 22.6% Step Time Lambda 119935000 2398700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29197e+03 1.19150e+04 1.18831e+01 6.27079e+01 -8.97297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40621e+04 -1.51419e+04 -1.23652e+05 3.01629e+04 -9.34893e+04 Temperature Pressure (bar) Constr. rmsd 2.95419e+02 4.55500e+01 1.93518e-04 DD step 119939999 load imb.: force 21.5% Step Time Lambda 119940000 2398800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25768e+03 1.20415e+04 1.56062e+01 3.71246e+01 -8.94818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42769e+04 -1.50730e+04 -1.23480e+05 2.99860e+04 -9.34937e+04 Temperature Pressure (bar) Constr. rmsd 2.93687e+02 1.14069e+02 1.94613e-04 DD step 119944999 load imb.: force 25.5% Step Time Lambda 119945000 2398900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16315e+03 1.18345e+04 1.82739e+01 4.02846e+01 -8.95293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44033e+04 -1.49628e+04 -1.23839e+05 3.04561e+04 -9.33831e+04 Temperature Pressure (bar) Constr. rmsd 2.98290e+02 1.17154e+02 1.96177e-04 DD step 119949999 load imb.: force 22.7% Step Time Lambda 119950000 2399000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00186e+03 1.22113e+04 2.30207e+01 6.29802e+01 -8.99487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43878e+04 -1.52459e+04 -1.24283e+05 3.03985e+04 -9.38847e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 -7.64144e+01 1.91990e-04 DD step 119954999 load imb.: force 22.1% Step Time Lambda 119955000 2399100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96057e+03 1.21433e+04 8.88463e+00 8.62748e+01 -8.95382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40537e+04 -1.50781e+04 -1.23471e+05 3.07179e+04 -9.27530e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -6.39436e+01 1.98545e-04 DD step 119959999 load imb.: force 21.8% Step Time Lambda 119960000 2399200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91161e+03 1.20313e+04 2.11494e+01 5.85106e+01 -8.90845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44406e+04 -1.50375e+04 -1.23540e+05 3.04689e+04 -9.30712e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -7.59851e+00 1.97503e-04 DD step 119964999 load imb.: force 20.3% Step Time Lambda 119965000 2399300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27048e+03 1.18593e+04 1.13554e+01 5.96854e+01 -8.95523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40718e+04 -1.50362e+04 -1.23459e+05 3.11166e+04 -9.23429e+04 Temperature Pressure (bar) Constr. rmsd 3.04759e+02 9.75808e+00 1.99625e-04 DD step 119969999 load imb.: force 21.2% Step Time Lambda 119970000 2399400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14006e+03 1.19462e+04 1.20421e+01 5.85519e+01 -8.95042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38801e+04 -1.51413e+04 -1.23369e+05 3.09946e+04 -9.23741e+04 Temperature Pressure (bar) Constr. rmsd 3.03565e+02 6.33719e+01 2.13986e-04 DD step 119974999 load imb.: force 22.7% Step Time Lambda 119975000 2399500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18006e+03 1.18559e+04 1.39378e+01 6.51091e+01 -8.95696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41789e+04 -1.50594e+04 -1.23693e+05 3.07240e+04 -9.29688e+04 Temperature Pressure (bar) Constr. rmsd 3.00914e+02 4.72555e+01 1.89731e-04 DD step 119979999 load imb.: force 21.4% Step Time Lambda 119980000 2399600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95458e+03 1.16650e+04 2.07073e+01 5.81707e+01 -8.95533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39305e+04 -1.49719e+04 -1.23757e+05 3.02985e+04 -9.34586e+04 Temperature Pressure (bar) Constr. rmsd 2.96747e+02 -1.58555e+01 2.03897e-04 DD step 119984999 load imb.: force 23.4% Step Time Lambda 119985000 2399700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18375e+03 1.17031e+04 1.15289e+01 4.91127e+01 -8.98374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39347e+04 -1.48241e+04 -1.23649e+05 3.05978e+04 -9.30508e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 5.57841e+01 1.88025e-04 DD step 119989999 load imb.: force 26.7% Step Time Lambda 119990000 2399800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92861e+03 1.19254e+04 1.20726e+01 5.86080e+01 -8.94397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43195e+04 -1.50193e+04 -1.23854e+05 3.08526e+04 -9.30013e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 5.02212e+01 1.99227e-04 DD step 119994999 load imb.: force 21.5% Step Time Lambda 119995000 2399900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11564e+03 1.19685e+04 2.19715e+01 5.97392e+01 -8.92072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37688e+04 -1.50791e+04 -1.22889e+05 3.05944e+04 -9.22949e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 3.30255e+01 2.03336e-04 DD step 119999999 load imb.: force 25.6% Step Time Lambda 120000000 2400000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99350e+03 1.20124e+04 3.60493e+01 4.47667e+01 -8.95843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41220e+04 -1.51207e+04 -1.23740e+05 3.06370e+04 -9.31033e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -4.06877e+01 1.99647e-04 DD step 120004999 load imb.: force 22.8% Step Time Lambda 120005000 2400100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07750e+03 1.18516e+04 9.22359e+00 6.55750e+01 -8.92803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41087e+04 -1.50806e+04 -1.23466e+05 3.06238e+04 -9.28419e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 -6.05456e+00 1.91581e-04 DD step 120009999 load imb.: force 21.7% Step Time Lambda 120010000 2400200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22547e+03 1.19869e+04 2.02806e+01 4.88241e+01 -8.93100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43003e+04 -1.51247e+04 -1.23453e+05 3.05682e+04 -9.28852e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 6.16490e+01 2.03254e-04 DD step 120014999 load imb.: force 25.2% Step Time Lambda 120015000 2400300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99003e+03 1.18862e+04 2.80461e+01 4.23523e+01 -8.93510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42065e+04 -1.48187e+04 -1.23430e+05 3.08835e+04 -9.25460e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 1.17336e+01 1.96680e-04 DD step 120019999 load imb.: force 22.2% Step Time Lambda 120020000 2400400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10041e+03 1.18628e+04 2.21811e+01 5.93187e+01 -8.91448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35194e+04 -1.49541e+04 -1.22574e+05 3.08294e+04 -9.17443e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 -5.33473e+01 1.96418e-04 DD step 120024999 load imb.: force 24.3% Step Time Lambda 120025000 2400500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07794e+03 1.19711e+04 1.14978e+01 6.71968e+01 -8.90069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35660e+04 -1.50473e+04 -1.22493e+05 3.05067e+04 -9.19858e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 1.41642e+01 1.95631e-04 DD step 120029999 load imb.: force 22.7% Step Time Lambda 120030000 2400600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99036e+03 1.18403e+04 1.72874e+01 4.66763e+01 -8.96962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43927e+04 -1.50111e+04 -1.24205e+05 3.08239e+04 -9.33815e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 -9.40828e+00 2.05522e-04 DD step 120034999 load imb.: force 25.1% Step Time Lambda 120035000 2400700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08150e+03 1.20253e+04 1.20207e+01 7.34903e+01 -8.95625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41531e+04 -1.51471e+04 -1.23670e+05 3.05882e+04 -9.30822e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -2.59869e+01 2.07795e-04 DD step 120039999 load imb.: force 23.1% Step Time Lambda 120040000 2400800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20073e+03 1.19075e+04 2.27522e+01 6.80319e+01 -8.95639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40491e+04 -1.52648e+04 -1.23679e+05 3.06923e+04 -9.29865e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 -5.22418e+01 1.97826e-04 DD step 120044999 load imb.: force 22.6% Step Time Lambda 120045000 2400900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26031e+03 1.19104e+04 1.41717e+01 4.07389e+01 -8.95547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36916e+04 -1.50043e+04 -1.23025e+05 3.07987e+04 -9.22263e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 6.44785e+01 1.91970e-04 DD step 120049999 load imb.: force 20.0% Step Time Lambda 120050000 2401000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19747e+03 1.20033e+04 1.53537e+01 4.07287e+01 -8.87908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41552e+04 -1.49770e+04 -1.22666e+05 3.07856e+04 -9.18805e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 8.69026e+01 1.96268e-04 DD step 120054999 load imb.: force 22.6% Step Time Lambda 120055000 2401100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85427e+03 1.19669e+04 1.39900e+01 7.92453e+01 -8.89497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37943e+04 -1.49729e+04 -1.22803e+05 3.09301e+04 -9.18724e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 2.23735e+00 2.05089e-04 DD step 120059999 load imb.: force 26.4% Step Time Lambda 120060000 2401200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04529e+03 1.18940e+04 1.01191e+01 5.86804e+01 -8.95470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35881e+04 -1.50301e+04 -1.23157e+05 3.09277e+04 -9.22294e+04 Temperature Pressure (bar) Constr. rmsd 3.02909e+02 -6.31804e+00 2.01884e-04 DD step 120064999 load imb.: force 23.9% Step Time Lambda 120065000 2401300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92928e+03 1.19195e+04 1.65702e+01 5.90316e+01 -8.88776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39021e+04 -1.48632e+04 -1.22718e+05 3.03775e+04 -9.23410e+04 Temperature Pressure (bar) Constr. rmsd 2.97521e+02 3.09272e+01 1.97314e-04 DD step 120069999 load imb.: force 24.4% Step Time Lambda 120070000 2401400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00705e+03 1.19152e+04 2.29916e+01 6.95884e+01 -8.93719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38698e+04 -1.49743e+04 -1.23201e+05 3.10378e+04 -9.21633e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 -6.09609e+01 1.89471e-04 DD step 120074999 load imb.: force 22.4% Step Time Lambda 120075000 2401500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98495e+03 1.19938e+04 7.73152e+00 6.77879e+01 -8.91001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35358e+04 -1.49657e+04 -1.22547e+05 3.06674e+04 -9.18800e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 -1.78399e+01 2.00059e-04 DD step 120079999 load imb.: force 21.7% Step Time Lambda 120080000 2401600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91832e+03 1.19119e+04 1.04979e+01 6.91078e+01 -8.90460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40644e+04 -1.49550e+04 -1.23156e+05 3.09057e+04 -9.22499e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 5.29012e+00 2.13126e-04 DD step 120084999 load imb.: force 22.0% Step Time Lambda 120085000 2401700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08136e+03 1.18444e+04 1.75253e+01 7.21642e+01 -8.93859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38077e+04 -1.49128e+04 -1.23091e+05 3.07593e+04 -9.23317e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 1.55443e+01 1.85096e-04 DD step 120089999 load imb.: force 21.2% Step Time Lambda 120090000 2401800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93470e+03 1.18523e+04 2.10184e+01 6.17387e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34206e+04 -1.50004e+04 -1.22933e+05 3.05190e+04 -9.24142e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 8.54972e+00 1.96140e-04 DD step 120094999 load imb.: force 21.8% Step Time Lambda 120095000 2401900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02003e+03 1.17734e+04 2.63335e+01 5.13838e+01 -8.95213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36350e+04 -1.48684e+04 -1.23154e+05 3.06655e+04 -9.24881e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 5.75069e+00 2.11995e-04 DD step 120099999 load imb.: force 22.8% Step Time Lambda 120100000 2402000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11510e+03 1.18664e+04 1.94475e+01 5.70466e+01 -8.93776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38594e+04 -1.50219e+04 -1.23201e+05 3.10155e+04 -9.21855e+04 Temperature Pressure (bar) Constr. rmsd 3.03769e+02 5.02881e+00 1.86670e-04 DD step 120104999 load imb.: force 20.5% Step Time Lambda 120105000 2402100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04140e+03 1.17934e+04 2.18145e+01 7.33611e+01 -8.94675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37700e+04 -1.50549e+04 -1.23362e+05 3.07940e+04 -9.25684e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 -5.01497e+01 1.97786e-04 DD step 120109999 load imb.: force 26.4% Step Time Lambda 120110000 2402200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18072e+03 1.20764e+04 2.22789e+01 4.72008e+01 -8.98744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44036e+04 -1.51263e+04 -1.24078e+05 3.02818e+04 -9.37959e+04 Temperature Pressure (bar) Constr. rmsd 2.96583e+02 -4.99270e+01 1.97284e-04 DD step 120114999 load imb.: force 23.7% Step Time Lambda 120115000 2402300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09995e+03 1.19835e+04 1.64780e+01 6.76925e+01 -8.89859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40695e+04 -1.50557e+04 -1.22943e+05 3.02378e+04 -9.27057e+04 Temperature Pressure (bar) Constr. rmsd 2.96152e+02 -9.88866e+01 2.14970e-04 DD step 120119999 load imb.: force 20.0% Step Time Lambda 120120000 2402400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27011e+03 1.18972e+04 1.22057e+01 5.54392e+01 -8.90367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41415e+04 -1.51446e+04 -1.23088e+05 3.04100e+04 -9.26780e+04 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 -5.46493e+01 1.92732e-04 DD step 120124999 load imb.: force 22.5% Step Time Lambda 120125000 2402500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97072e+03 1.18449e+04 1.10481e+01 7.37960e+01 -8.95629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40208e+04 -1.49563e+04 -1.23640e+05 3.04332e+04 -9.32064e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 3.39837e-01 1.91661e-04 DD step 120129999 load imb.: force 25.7% Step Time Lambda 120130000 2402600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19922e+03 1.18632e+04 2.68540e+01 5.03772e+01 -8.91364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38729e+04 -1.50593e+04 -1.22929e+05 3.07712e+04 -9.21578e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 -1.05819e+01 1.97504e-04 DD step 120134999 load imb.: force 24.6% Step Time Lambda 120135000 2402700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97913e+03 1.18811e+04 1.29638e+01 8.04478e+01 -8.95420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39099e+04 -1.49451e+04 -1.23443e+05 3.07428e+04 -9.27006e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 -2.97144e+01 2.04476e-04 DD step 120139999 load imb.: force 25.1% Step Time Lambda 120140000 2402800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05510e+03 1.18030e+04 8.45597e+00 5.46227e+01 -8.89143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36807e+04 -1.49624e+04 -1.22636e+05 3.06182e+04 -9.20179e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 2.38968e+01 1.90981e-04 DD step 120144999 load imb.: force 23.5% Step Time Lambda 120145000 2402900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02556e+03 1.19448e+04 3.19601e+01 7.01160e+01 -8.94213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32781e+04 -1.48673e+04 -1.22494e+05 3.11553e+04 -9.13390e+04 Temperature Pressure (bar) Constr. rmsd 3.05138e+02 6.82304e-01 1.98947e-04 DD step 120149999 load imb.: force 24.2% Step Time Lambda 120150000 2403000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12763e+03 1.20465e+04 2.42369e+01 8.63986e+01 -8.92553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46068e+04 -1.52132e+04 -1.23791e+05 3.04103e+04 -9.33802e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 -2.88100e+01 1.88560e-04 DD step 120154999 load imb.: force 22.4% Step Time Lambda 120155000 2403100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85001e+03 1.18306e+04 2.95641e+01 5.82760e+01 -8.93790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42122e+04 -1.48939e+04 -1.23717e+05 2.99998e+04 -9.37168e+04 Temperature Pressure (bar) Constr. rmsd 2.93821e+02 8.91358e+01 1.99472e-04 DD step 120159999 load imb.: force 27.8% Step Time Lambda 120160000 2403200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04070e+03 1.19677e+04 2.50519e+01 6.51902e+01 -8.93607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43567e+04 -1.51251e+04 -1.23744e+05 3.04886e+04 -9.32553e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 3.98327e+01 2.03047e-04 DD step 120164999 load imb.: force 23.3% Step Time Lambda 120165000 2403300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07635e+03 1.19779e+04 1.64165e+01 4.53188e+01 -8.88361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37648e+04 -1.50272e+04 -1.22512e+05 3.09383e+04 -9.15738e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 1.02853e+02 1.97760e-04 DD step 120169999 load imb.: force 22.4% Step Time Lambda 120170000 2403400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86594e+03 1.17662e+04 1.94832e+01 3.65737e+01 -8.93423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41856e+04 -1.49374e+04 -1.23777e+05 3.04385e+04 -9.33388e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 -3.41022e+01 1.93371e-04 DD step 120174999 load imb.: force 26.5% Step Time Lambda 120175000 2403500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09772e+03 1.19225e+04 6.77776e+00 4.41086e+01 -8.92388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40684e+04 -1.50803e+04 -1.23316e+05 3.07461e+04 -9.25702e+04 Temperature Pressure (bar) Constr. rmsd 3.01131e+02 5.18336e+01 2.00274e-04 DD step 120179999 load imb.: force 21.4% Step Time Lambda 120180000 2403600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10696e+03 1.22265e+04 2.80699e+01 6.91497e+01 -8.91251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43241e+04 -1.51351e+04 -1.23154e+05 3.06316e+04 -9.25220e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 7.94792e+00 2.10823e-04 DD step 120184999 load imb.: force 25.0% Step Time Lambda 120185000 2403700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21827e+03 1.18086e+04 2.28822e+01 6.43191e+01 -8.96699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34080e+04 -1.50122e+04 -1.22976e+05 3.07660e+04 -9.22100e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 5.48196e+01 2.05380e-04 DD step 120189999 load imb.: force 26.3% Step Time Lambda 120190000 2403800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00410e+03 1.20007e+04 2.27437e+01 6.86797e+01 -8.95703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49261e+04 -1.50170e+04 -1.24417e+05 3.05765e+04 -9.38407e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 9.75095e+01 1.91862e-04 DD step 120194999 load imb.: force 22.8% Step Time Lambda 120195000 2403900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20530e+03 1.17574e+04 1.43582e+01 6.20867e+01 -9.02714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38759e+04 -1.50952e+04 -1.24203e+05 3.06279e+04 -9.35755e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 -5.76338e+00 1.86676e-04 DD step 120199999 load imb.: force 24.2% Step Time Lambda 120200000 2404000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88455e+03 1.20100e+04 1.40303e+01 4.99878e+01 -8.94050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39336e+04 -1.50701e+04 -1.23450e+05 3.07783e+04 -9.26717e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 -1.44845e+01 1.93757e-04 DD step 120204999 load imb.: force 22.3% Step Time Lambda 120205000 2404100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94782e+03 1.17583e+04 2.33485e+01 5.65802e+01 -8.93794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35972e+04 -1.48720e+04 -1.23062e+05 3.06665e+04 -9.23959e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 -1.25778e+02 2.04842e-04 DD step 120209999 load imb.: force 26.9% Step Time Lambda 120210000 2404200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96192e+03 1.18299e+04 1.97681e+01 6.15203e+01 -8.91453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42761e+04 -1.48984e+04 -1.23447e+05 3.06935e+04 -9.27532e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 1.51695e+01 1.91274e-04 DD step 120214999 load imb.: force 20.8% Step Time Lambda 120215000 2404300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30937e+03 1.19849e+04 1.22947e+01 6.86943e+01 -8.95030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40416e+04 -1.53028e+04 -1.23472e+05 3.04747e+04 -9.29974e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 -8.17187e+00 2.00751e-04 DD step 120219999 load imb.: force 24.2% Step Time Lambda 120220000 2404400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15433e+03 1.18124e+04 2.48463e+01 4.84214e+01 -8.92876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38932e+04 -1.50961e+04 -1.23237e+05 3.08526e+04 -9.23843e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 -5.65725e+01 2.02091e-04 DD step 120224999 load imb.: force 23.9% Step Time Lambda 120225000 2404500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04676e+03 1.19393e+04 1.91202e+01 5.75136e+01 -8.92858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35853e+04 -1.49945e+04 -1.22803e+05 3.07166e+04 -9.20862e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 -6.84954e+01 2.01070e-04 DD step 120229999 load imb.: force 23.5% Step Time Lambda 120230000 2404600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14275e+03 1.22023e+04 1.32494e+01 6.09048e+01 -8.87824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44347e+04 -1.50922e+04 -1.22890e+05 3.05538e+04 -9.23363e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 5.45858e+01 1.99963e-04 DD step 120234999 load imb.: force 20.6% Step Time Lambda 120235000 2404700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89501e+03 1.19906e+04 1.20091e+01 6.50132e+01 -8.89936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46831e+04 -1.51126e+04 -1.23827e+05 3.05224e+04 -9.33042e+04 Temperature Pressure (bar) Constr. rmsd 2.98940e+02 3.51208e+01 1.94557e-04 DD step 120239999 load imb.: force 24.2% Step Time Lambda 120240000 2404800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05082e+03 1.18462e+04 2.12204e+01 5.13266e+01 -8.95278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38193e+04 -1.48830e+04 -1.23260e+05 3.08921e+04 -9.23684e+04 Temperature Pressure (bar) Constr. rmsd 3.02561e+02 -2.37287e+01 1.96679e-04 DD step 120244999 load imb.: force 20.6% Step Time Lambda 120245000 2404900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19321e+03 1.19202e+04 9.61297e+00 4.75986e+01 -8.92722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39518e+04 -1.50948e+04 -1.23148e+05 3.05225e+04 -9.26257e+04 Temperature Pressure (bar) Constr. rmsd 2.98940e+02 -4.39888e+01 1.92062e-04 DD step 120249999 load imb.: force 25.7% Step Time Lambda 120250000 2405000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98678e+03 1.19849e+04 1.38792e+01 6.44979e+01 -8.90552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42049e+04 -1.51523e+04 -1.23362e+05 3.10202e+04 -9.23422e+04 Temperature Pressure (bar) Constr. rmsd 3.03816e+02 5.07624e+00 2.01535e-04 DD step 120254999 load imb.: force 24.7% Step Time Lambda 120255000 2405100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04947e+03 1.17345e+04 2.04049e+01 6.64257e+01 -8.94046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39572e+04 -1.49929e+04 -1.23484e+05 3.09243e+04 -9.25596e+04 Temperature Pressure (bar) Constr. rmsd 3.02876e+02 1.40134e+01 1.92275e-04 DD step 120259999 load imb.: force 24.9% Step Time Lambda 120260000 2405200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00188e+03 1.18858e+04 1.83536e+01 5.16276e+01 -8.95029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37978e+04 -1.51220e+04 -1.23465e+05 3.00289e+04 -9.34363e+04 Temperature Pressure (bar) Constr. rmsd 2.94106e+02 7.42841e+00 1.79576e-04 DD step 120264999 load imb.: force 23.9% Step Time Lambda 120265000 2405300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94183e+03 1.18841e+04 3.14702e+01 5.55381e+01 -8.94618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.49807e+04 -1.23521e+05 3.05985e+04 -9.29224e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 6.01383e+01 1.94343e-04 DD step 120269999 load imb.: force 19.9% Step Time Lambda 120270000 2405400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04482e+03 1.18044e+04 1.19646e+01 7.41346e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.49830e+04 -1.23605e+05 3.03445e+04 -9.32605e+04 Temperature Pressure (bar) Constr. rmsd 2.97198e+02 -7.04568e+01 1.89860e-04 DD step 120274999 load imb.: force 20.5% Step Time Lambda 120275000 2405500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99337e+03 1.19556e+04 4.02851e+00 7.36250e+01 -8.95345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40229e+04 -1.50084e+04 -1.23539e+05 3.08659e+04 -9.26734e+04 Temperature Pressure (bar) Constr. rmsd 3.02304e+02 -2.17567e+01 1.93323e-04 DD step 120279999 load imb.: force 25.1% Step Time Lambda 120280000 2405600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22039e+03 1.18557e+04 1.66658e+01 7.32909e+01 -8.93095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39082e+04 -1.49571e+04 -1.23009e+05 3.12977e+04 -9.17110e+04 Temperature Pressure (bar) Constr. rmsd 3.06533e+02 4.10215e+01 2.06530e-04 DD step 120284999 load imb.: force 25.1% Step Time Lambda 120285000 2405700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97129e+03 1.18498e+04 1.34164e+01 6.67503e+01 -8.93644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42822e+04 -1.50900e+04 -1.23835e+05 3.10974e+04 -9.27379e+04 Temperature Pressure (bar) Constr. rmsd 3.04572e+02 -1.46179e+02 1.96004e-04 DD step 120289999 load imb.: force 25.2% Step Time Lambda 120290000 2405800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11309e+03 1.19121e+04 2.18989e+01 5.77148e+01 -8.87717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37935e+04 -1.49838e+04 -1.22444e+05 3.10272e+04 -9.14170e+04 Temperature Pressure (bar) Constr. rmsd 3.03884e+02 -2.11914e+01 2.01251e-04 DD step 120294999 load imb.: force 21.9% Step Time Lambda 120295000 2405900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99324e+03 1.18256e+04 1.40339e+01 6.08979e+01 -8.83983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42360e+04 -1.50107e+04 -1.22751e+05 3.07655e+04 -9.19858e+04 Temperature Pressure (bar) Constr. rmsd 3.01321e+02 -1.34612e+01 1.97980e-04 DD step 120299999 load imb.: force 25.0% Step Time Lambda 120300000 2406000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17476e+03 1.18589e+04 2.60081e+01 5.41887e+01 -8.97447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38805e+04 -1.51231e+04 -1.23634e+05 3.04808e+04 -9.31535e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 4.99003e+01 1.88334e-04 DD step 120304999 load imb.: force 23.0% Step Time Lambda 120305000 2406100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05877e+03 1.19129e+04 1.13391e+01 4.68917e+01 -8.94704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33450e+04 -1.49624e+04 -1.22748e+05 3.02590e+04 -9.24889e+04 Temperature Pressure (bar) Constr. rmsd 2.96360e+02 -1.24643e+02 1.87874e-04 DD step 120309999 load imb.: force 29.1% Step Time Lambda 120310000 2406200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19571e+03 1.16847e+04 9.35092e+00 3.31360e+01 -8.97448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37578e+04 -1.49311e+04 -1.23511e+05 3.04839e+04 -9.30269e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 4.19178e+01 1.95830e-04 DD step 120314999 load imb.: force 24.7% Step Time Lambda 120315000 2406300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34623e+03 1.20369e+04 2.32900e+01 5.32291e+01 -8.98194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40563e+04 -1.51722e+04 -1.23588e+05 3.10492e+04 -9.25390e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 -1.70819e+02 2.04132e-04 DD step 120319999 load imb.: force 28.4% Step Time Lambda 120320000 2406400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05580e+03 1.16090e+04 1.96881e+01 4.97270e+01 -8.97220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31174e+04 -1.48866e+04 -1.22992e+05 3.01186e+04 -9.28732e+04 Temperature Pressure (bar) Constr. rmsd 2.94985e+02 -9.29538e+01 1.99088e-04 DD step 120324999 load imb.: force 21.7% Step Time Lambda 120325000 2406500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11468e+03 1.18800e+04 6.88361e+00 5.46567e+01 -8.92546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41810e+04 -1.49555e+04 -1.23335e+05 3.04108e+04 -9.29241e+04 Temperature Pressure (bar) Constr. rmsd 2.97847e+02 4.16464e+00 1.85559e-04 DD step 120329999 load imb.: force 26.0% Step Time Lambda 120330000 2406600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17678e+03 1.18730e+04 1.52821e+01 4.79780e+01 -8.92010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43244e+04 -1.51287e+04 -1.23541e+05 3.06253e+04 -9.29158e+04 Temperature Pressure (bar) Constr. rmsd 2.99947e+02 -6.12097e-01 1.84788e-04 DD step 120334999 load imb.: force 22.2% Step Time Lambda 120335000 2406700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99945e+03 1.18457e+04 1.53138e+01 6.57451e+01 -8.93508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38479e+04 -1.49784e+04 -1.23251e+05 3.08295e+04 -9.24215e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 -3.65386e+01 2.06218e-04 DD step 120339999 load imb.: force 22.4% Step Time Lambda 120340000 2406800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07042e+03 1.20243e+04 6.79693e+00 5.45038e+01 -8.89595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42123e+04 -1.50614e+04 -1.23077e+05 3.04923e+04 -9.25849e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -5.51721e+01 2.10920e-04 DD step 120344999 load imb.: force 21.2% Step Time Lambda 120345000 2406900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13878e+03 1.18950e+04 2.80797e+01 5.23494e+01 -8.94569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.50302e+04 -1.23570e+05 3.05326e+04 -9.30378e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 4.27669e+01 2.01060e-04 DD step 120349999 load imb.: force 22.4% Step Time Lambda 120350000 2407000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16477e+03 1.20046e+04 1.03947e+01 5.66733e+01 -8.88802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43595e+04 -1.51558e+04 -1.23159e+05 3.05404e+04 -9.26185e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 2.07849e+01 1.92875e-04 DD step 120354999 load imb.: force 19.9% Step Time Lambda 120355000 2407100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88522e+03 1.18336e+04 1.96865e+01 5.12079e+01 -8.91597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35237e+04 -1.49387e+04 -1.22832e+05 3.05905e+04 -9.22419e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 3.75029e+01 1.92558e-04 DD step 120359999 load imb.: force 21.3% Step Time Lambda 120360000 2407200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01986e+03 1.18311e+04 2.62714e+01 6.34899e+01 -8.90199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43452e+04 -1.49436e+04 -1.23368e+05 3.05108e+04 -9.28573e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 6.31256e+01 1.98664e-04 DD step 120364999 load imb.: force 20.5% Step Time Lambda 120365000 2407300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19232e+03 1.18620e+04 1.17344e+01 4.06869e+01 -8.93319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38912e+04 -1.51207e+04 -1.23237e+05 3.02134e+04 -9.30237e+04 Temperature Pressure (bar) Constr. rmsd 2.95914e+02 3.93554e+01 1.95839e-04 DD step 120369999 load imb.: force 24.1% Step Time Lambda 120370000 2407400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02781e+03 1.16886e+04 1.14817e+01 4.71657e+01 -8.90077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36020e+04 -1.48770e+04 -1.22712e+05 3.08687e+04 -9.18429e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 2.82582e+01 2.03694e-04 DD step 120374999 load imb.: force 24.5% Step Time Lambda 120375000 2407500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34760e+03 1.18065e+04 1.69480e+01 5.97562e+01 -8.96368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32757e+04 -1.50552e+04 -1.22737e+05 3.07023e+04 -9.20345e+04 Temperature Pressure (bar) Constr. rmsd 3.00702e+02 3.41263e+01 2.06814e-04 Writing checkpoint, step 120376380 at Sat Apr 4 19:09:02 2015 DD step 120379999 load imb.: force 25.2% Step Time Lambda 120380000 2407600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99006e+03 1.19386e+04 2.76542e+01 6.61671e+01 -8.93464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38623e+04 -1.50813e+04 -1.23268e+05 3.04339e+04 -9.28337e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 -5.37402e+00 2.02409e-04 DD step 120384999 load imb.: force 23.8% Step Time Lambda 120385000 2407700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07647e+03 1.17713e+04 2.18710e+01 6.77077e+01 -8.93675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39612e+04 -1.51110e+04 -1.23502e+05 3.07317e+04 -9.27706e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 -9.13923e+00 1.94706e-04 DD step 120389999 load imb.: force 25.3% Step Time Lambda 120390000 2407800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94710e+03 1.18011e+04 2.19383e+01 5.87965e+01 -8.95100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35502e+04 -1.48164e+04 -1.23048e+05 3.03320e+04 -9.27156e+04 Temperature Pressure (bar) Constr. rmsd 2.97075e+02 3.40110e+01 1.96733e-04 DD step 120394999 load imb.: force 23.2% Step Time Lambda 120395000 2407900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21944e+03 1.18238e+04 2.96897e+01 6.23630e+01 -8.98873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37322e+04 -1.50847e+04 -1.23569e+05 3.07308e+04 -9.28380e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 1.23238e+02 2.00173e-04 DD step 120399999 load imb.: force 22.7% Step Time Lambda 120400000 2408000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16599e+03 1.21010e+04 1.81536e+01 7.17706e+01 -8.96402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44813e+04 -1.52183e+04 -1.23983e+05 3.03935e+04 -9.35894e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 -1.94035e+01 1.97046e-04 DD step 120404999 load imb.: force 24.0% Step Time Lambda 120405000 2408100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14646e+03 1.19664e+04 5.86353e+00 5.18122e+01 -8.89843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42313e+04 -1.51661e+04 -1.23211e+05 3.04925e+04 -9.27186e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 1.28024e+00 1.92052e-04 DD step 120409999 load imb.: force 24.4% Step Time Lambda 120410000 2408200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98452e+03 1.18706e+04 1.90637e+01 6.34662e+01 -8.95098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41273e+04 -1.49914e+04 -1.23691e+05 3.05683e+04 -9.31226e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 -1.50534e+00 1.98419e-04 DD step 120414999 load imb.: force 22.7% Step Time Lambda 120415000 2408300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11094e+03 1.17312e+04 2.17820e+01 5.40195e+01 -8.97261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40712e+04 -1.49641e+04 -1.23844e+05 3.10024e+04 -9.28412e+04 Temperature Pressure (bar) Constr. rmsd 3.03641e+02 -4.77754e+01 1.97573e-04 DD step 120419999 load imb.: force 22.0% Step Time Lambda 120420000 2408400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15379e+03 1.19667e+04 1.42985e+01 5.76707e+01 -8.97964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45560e+04 -1.51187e+04 -1.24279e+05 3.09220e+04 -9.33566e+04 Temperature Pressure (bar) Constr. rmsd 3.02854e+02 -3.98351e+00 1.93854e-04 DD step 120424999 load imb.: force 20.5% Step Time Lambda 120425000 2408500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10123e+03 1.20530e+04 1.90642e+01 8.15961e+01 -8.93882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38377e+04 -1.49414e+04 -1.22912e+05 3.02985e+04 -9.26139e+04 Temperature Pressure (bar) Constr. rmsd 2.96747e+02 -1.92427e+01 1.95451e-04 DD step 120429999 load imb.: force 22.4% Step Time Lambda 120430000 2408600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14465e+03 1.17232e+04 1.73476e+01 6.09011e+01 -8.90909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35792e+04 -1.48363e+04 -1.22560e+05 3.08613e+04 -9.16990e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 6.98435e+01 2.17971e-04 DD step 120434999 load imb.: force 20.5% Step Time Lambda 120435000 2408700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00918e+03 1.19201e+04 2.09446e+01 5.76418e+01 -8.96560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41952e+04 -1.49448e+04 -1.23788e+05 3.06516e+04 -9.31364e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 -4.84214e+01 2.00670e-04 DD step 120439999 load imb.: force 23.8% Step Time Lambda 120440000 2408800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05054e+03 1.19397e+04 2.01788e+01 5.81880e+01 -8.86844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43009e+04 -1.50357e+04 -1.22952e+05 2.98375e+04 -9.31148e+04 Temperature Pressure (bar) Constr. rmsd 2.92231e+02 1.12133e+01 2.02326e-04 DD step 120444999 load imb.: force 28.2% Step Time Lambda 120445000 2408900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05648e+03 1.17480e+04 2.02693e+01 7.54551e+01 -8.91890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42543e+04 -1.50593e+04 -1.23602e+05 3.10209e+04 -9.25814e+04 Temperature Pressure (bar) Constr. rmsd 3.03822e+02 -3.87122e+01 1.99452e-04 DD step 120449999 load imb.: force 26.0% Step Time Lambda 120450000 2409000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93431e+03 1.16431e+04 1.47732e+01 5.37851e+01 -8.97781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42256e+04 -1.48784e+04 -1.24236e+05 3.06299e+04 -9.36063e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 -2.38315e+01 1.93319e-04 DD step 120454999 load imb.: force 25.9% Step Time Lambda 120455000 2409100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19607e+03 1.18207e+04 8.35091e+00 6.64021e+01 -8.97691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33351e+04 -1.49489e+04 -1.22962e+05 3.03333e+04 -9.26282e+04 Temperature Pressure (bar) Constr. rmsd 2.97088e+02 -8.76536e+01 1.91383e-04 DD step 120459999 load imb.: force 22.1% Step Time Lambda 120460000 2409200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01632e+03 1.18206e+04 1.39103e+01 6.07834e+01 -8.90702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38674e+04 -1.49629e+04 -1.22989e+05 3.02246e+04 -9.27644e+04 Temperature Pressure (bar) Constr. rmsd 2.96023e+02 6.98594e+01 1.95130e-04 DD step 120464999 load imb.: force 24.8% Step Time Lambda 120465000 2409300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91066e+03 1.18107e+04 1.34124e+01 6.83553e+01 -8.96411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40608e+04 -1.49551e+04 -1.23854e+05 3.07084e+04 -9.31456e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 8.56015e+01 2.00041e-04 DD step 120469999 load imb.: force 23.5% Step Time Lambda 120470000 2409400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10363e+03 1.18984e+04 2.14637e+01 6.13681e+01 -8.92241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41482e+04 -1.49221e+04 -1.23210e+05 3.07845e+04 -9.24250e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 -2.60560e+01 2.08323e-04 DD step 120474999 load imb.: force 25.2% Step Time Lambda 120475000 2409500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10618e+03 1.18605e+04 1.58364e+01 4.34703e+01 -8.98391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41482e+04 -1.51038e+04 -1.24065e+05 3.05756e+04 -9.34896e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -1.15319e+01 2.09550e-04 DD step 120479999 load imb.: force 22.2% Step Time Lambda 120480000 2409600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19792e+03 1.18459e+04 2.62584e+01 6.59842e+01 -8.90925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39719e+04 -1.49690e+04 -1.22897e+05 3.04591e+04 -9.24384e+04 Temperature Pressure (bar) Constr. rmsd 2.98319e+02 4.50197e+00 2.02844e-04 DD step 120484999 load imb.: force 27.1% Step Time Lambda 120485000 2409700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09273e+03 1.17169e+04 1.55377e+01 6.17419e+01 -8.96495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41340e+04 -1.48793e+04 -1.23776e+05 3.07201e+04 -9.30558e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 1.10875e+02 1.98028e-04 DD step 120489999 load imb.: force 21.7% Step Time Lambda 120490000 2409800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20193e+03 1.19144e+04 1.87890e+01 5.93280e+01 -8.98575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48447e+04 -1.50153e+04 -1.24523e+05 3.06120e+04 -9.39110e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 4.86348e+01 1.97274e-04 DD step 120494999 load imb.: force 21.0% Step Time Lambda 120495000 2409900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07854e+03 1.20043e+04 2.17687e+01 5.46894e+01 -8.95516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45136e+04 -1.50286e+04 -1.23935e+05 3.03770e+04 -9.35575e+04 Temperature Pressure (bar) Constr. rmsd 2.97516e+02 -9.47028e+01 2.11190e-04 DD step 120499999 load imb.: force 21.3% Step Time Lambda 120500000 2410000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86163e+03 1.18936e+04 1.41062e+01 4.24907e+01 -8.88735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36754e+04 -1.50309e+04 -1.22768e+05 3.06661e+04 -9.21019e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 -6.04802e+01 1.95824e-04 DD step 120504999 load imb.: force 23.7% Step Time Lambda 120505000 2410100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07042e+03 1.17036e+04 2.34085e+01 5.83183e+01 -8.95414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36394e+04 -1.48294e+04 -1.23154e+05 3.07094e+04 -9.24450e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 3.72070e-01 1.87865e-04 DD step 120509999 load imb.: force 26.5% Step Time Lambda 120510000 2410200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13032e+03 1.21628e+04 2.89002e+01 4.85278e+01 -8.90654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46182e+04 -1.52388e+04 -1.23552e+05 3.04649e+04 -9.30870e+04 Temperature Pressure (bar) Constr. rmsd 2.98376e+02 7.25140e+01 2.01260e-04 DD step 120514999 load imb.: force 21.0% Step Time Lambda 120515000 2410300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10768e+03 1.18846e+04 1.73724e+01 5.50783e+01 -8.91521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38348e+04 -1.50022e+04 -1.22924e+05 3.06440e+04 -9.22803e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 3.22718e+01 2.02941e-04 DD step 120519999 load imb.: force 23.2% Step Time Lambda 120520000 2410400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15214e+03 1.20891e+04 1.29130e+01 7.61315e+01 -8.93854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40225e+04 -1.51346e+04 -1.23212e+05 3.07918e+04 -9.24204e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 -3.25246e+00 1.88074e-04 DD step 120524999 load imb.: force 21.4% Step Time Lambda 120525000 2410500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06444e+03 1.16569e+04 1.63577e+01 8.38300e+01 -8.92239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39560e+04 -1.48520e+04 -1.23210e+05 3.06497e+04 -9.25607e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 -1.40413e+01 1.90942e-04 DD step 120529999 load imb.: force 20.4% Step Time Lambda 120530000 2410600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10891e+03 1.20153e+04 1.01398e+01 5.47264e+01 -8.92268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44122e+04 -1.52214e+04 -1.23671e+05 3.06011e+04 -9.30703e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 5.52197e+01 2.04389e-04 DD step 120534999 load imb.: force 21.2% Step Time Lambda 120535000 2410700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97550e+03 1.19975e+04 1.89217e+01 9.64730e+01 -8.90967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41523e+04 -1.50663e+04 -1.23227e+05 3.03480e+04 -9.28789e+04 Temperature Pressure (bar) Constr. rmsd 2.97232e+02 -1.98592e+01 1.87848e-04 DD step 120539999 load imb.: force 23.1% Step Time Lambda 120540000 2410800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08756e+03 1.22528e+04 3.48099e+01 5.24515e+01 -8.95862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44238e+04 -1.51962e+04 -1.23778e+05 3.06546e+04 -9.31239e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 3.24429e+01 1.98317e-04 DD step 120544999 load imb.: force 24.3% Step Time Lambda 120545000 2410900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14101e+03 1.19408e+04 1.73208e+01 4.34211e+01 -8.92295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38009e+04 -1.51642e+04 -1.23052e+05 3.04841e+04 -9.25679e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 -8.37047e+01 1.97577e-04 DD step 120549999 load imb.: force 25.9% Step Time Lambda 120550000 2411000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01911e+03 1.17567e+04 2.44707e+01 6.23399e+01 -8.89942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40742e+04 -1.49501e+04 -1.23156e+05 3.04552e+04 -9.27006e+04 Temperature Pressure (bar) Constr. rmsd 2.98281e+02 1.01872e+02 1.82051e-04 DD step 120554999 load imb.: force 24.5% Step Time Lambda 120555000 2411100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29546e+03 1.18397e+04 1.33333e+01 5.73963e+01 -8.96237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42027e+04 -1.51860e+04 -1.23807e+05 3.07538e+04 -9.30528e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 1.22670e+01 1.91500e-04 DD step 120559999 load imb.: force 27.0% Step Time Lambda 120560000 2411200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99034e+03 1.17805e+04 2.11159e+01 8.68399e+01 -8.92088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35977e+04 -1.50577e+04 -1.22985e+05 3.07077e+04 -9.22777e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -2.66133e+01 1.86739e-04 DD step 120564999 load imb.: force 25.8% Step Time Lambda 120565000 2411300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89198e+03 1.16617e+04 1.51284e+01 5.53923e+01 -8.87201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35172e+04 -1.47618e+04 -1.22375e+05 3.06431e+04 -9.17317e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 -5.99378e+01 2.02442e-04 DD step 120569999 load imb.: force 24.6% Step Time Lambda 120570000 2411400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07171e+03 1.20586e+04 2.22264e+01 7.03628e+01 -8.97101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39679e+04 -1.51414e+04 -1.23597e+05 3.12264e+04 -9.23702e+04 Temperature Pressure (bar) Constr. rmsd 3.05835e+02 -4.22233e+01 2.03894e-04 DD step 120574999 load imb.: force 23.1% Step Time Lambda 120575000 2411500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05833e+03 1.20547e+04 1.63002e+01 5.15454e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40491e+04 -1.50706e+04 -1.23151e+05 3.01355e+04 -9.30153e+04 Temperature Pressure (bar) Constr. rmsd 2.95150e+02 5.23613e+01 2.02164e-04 DD step 120579999 load imb.: force 21.7% Step Time Lambda 120580000 2411600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17129e+03 1.15818e+04 1.06530e+01 5.42039e+01 -8.96468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32443e+04 -1.48440e+04 -1.22917e+05 3.04080e+04 -9.25092e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 -2.31480e+00 2.00368e-04 DD step 120584999 load imb.: force 21.4% Step Time Lambda 120585000 2411700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16010e+03 1.19045e+04 1.05391e+01 5.86464e+01 -8.97089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.51967e+04 -1.23758e+05 3.03254e+04 -9.34329e+04 Temperature Pressure (bar) Constr. rmsd 2.97010e+02 1.68129e+01 1.93701e-04 DD step 120589999 load imb.: force 22.4% Step Time Lambda 120590000 2411800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16894e+03 1.17926e+04 2.00542e+01 4.61662e+01 -8.90638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34923e+04 -1.49483e+04 -1.22477e+05 3.10018e+04 -9.14748e+04 Temperature Pressure (bar) Constr. rmsd 3.03635e+02 5.20216e+01 1.96140e-04 DD step 120594999 load imb.: force 24.9% Step Time Lambda 120595000 2411900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25457e+03 1.19485e+04 1.87271e+01 4.64617e+01 -8.95642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39614e+04 -1.51193e+04 -1.23377e+05 3.07104e+04 -9.26662e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 4.33843e+01 1.90386e-04 DD step 120599999 load imb.: force 22.8% Step Time Lambda 120600000 2412000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02751e+03 1.18423e+04 1.87151e+01 5.95168e+01 -8.92837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46110e+04 -1.51513e+04 -1.24098e+05 3.07297e+04 -9.33682e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 3.49120e+01 1.99845e-04 DD step 120604999 load imb.: force 19.7% Step Time Lambda 120605000 2412100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40993e+03 1.17747e+04 2.06673e+01 6.32217e+01 -8.90038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41399e+04 -1.50259e+04 -1.22901e+05 3.07536e+04 -9.21475e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 8.56280e+01 1.93433e-04 DD step 120609999 load imb.: force 22.6% Step Time Lambda 120610000 2412200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98785e+03 1.19228e+04 4.02169e+01 6.13516e+01 -8.95817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43051e+04 -1.50326e+04 -1.23907e+05 3.07434e+04 -9.31637e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 4.68587e+01 2.03466e-04 DD step 120614999 load imb.: force 22.8% Step Time Lambda 120615000 2412300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27336e+03 1.19820e+04 3.57204e+01 4.97818e+01 -8.90668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40357e+04 -1.52517e+04 -1.23013e+05 3.05681e+04 -9.24453e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 1.12756e+02 1.95933e-04 DD step 120619999 load imb.: force 20.0% Step Time Lambda 120620000 2412400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00716e+03 1.16898e+04 2.12463e+01 4.77392e+01 -8.92471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37680e+04 -1.48256e+04 -1.23075e+05 3.06226e+04 -9.24522e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 -4.19380e+01 1.90320e-04 DD step 120624999 load imb.: force 21.4% Step Time Lambda 120625000 2412500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26463e+03 1.18709e+04 1.44773e+01 6.52874e+01 -8.95643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.50506e+04 -1.23439e+05 3.10291e+04 -9.24101e+04 Temperature Pressure (bar) Constr. rmsd 3.03902e+02 7.30179e+01 2.02162e-04 DD step 120629999 load imb.: force 25.1% Step Time Lambda 120630000 2412600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12958e+03 1.18538e+04 2.03439e+01 5.99338e+01 -8.92235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36368e+04 -1.49819e+04 -1.22779e+05 3.06200e+04 -9.21585e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 -5.24914e+01 1.96910e-04 DD step 120634999 load imb.: force 25.5% Step Time Lambda 120635000 2412700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99504e+03 1.19191e+04 1.54845e+01 8.05457e+01 -8.90622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39535e+04 -1.49461e+04 -1.22952e+05 3.02507e+04 -9.27010e+04 Temperature Pressure (bar) Constr. rmsd 2.96278e+02 -5.56837e+01 1.85779e-04 DD step 120639999 load imb.: force 21.0% Step Time Lambda 120640000 2412800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19769e+03 1.18532e+04 2.15652e+01 5.40797e+01 -8.94092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34120e+04 -1.50193e+04 -1.22714e+05 3.09002e+04 -9.18138e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 1.32115e+01 2.00401e-04 DD step 120644999 load imb.: force 25.8% Step Time Lambda 120645000 2412900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13585e+03 1.18602e+04 1.41211e+01 5.17561e+01 -8.94231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34169e+04 -1.49063e+04 -1.22684e+05 2.99870e+04 -9.26973e+04 Temperature Pressure (bar) Constr. rmsd 2.93696e+02 -3.45249e+01 2.04797e-04 DD step 120649999 load imb.: force 23.4% Step Time Lambda 120650000 2413000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05392e+03 1.17616e+04 1.42670e+01 8.44125e+01 -8.95753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37826e+04 -1.50200e+04 -1.23464e+05 3.08294e+04 -9.26343e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 7.51503e+01 2.01284e-04 DD step 120654999 load imb.: force 23.6% Step Time Lambda 120655000 2413100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07439e+03 1.18311e+04 2.55349e+01 5.40949e+01 -8.96639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39544e+04 -1.50588e+04 -1.23692e+05 3.08856e+04 -9.28063e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 -1.40793e+01 1.98407e-04 DD step 120659999 load imb.: force 23.7% Step Time Lambda 120660000 2413200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05908e+03 1.19521e+04 1.87732e+01 5.53036e+01 -8.94945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.50264e+04 -1.23814e+05 3.05048e+04 -9.33091e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -6.83633e+01 1.96580e-04 DD step 120664999 load imb.: force 20.7% Step Time Lambda 120665000 2413300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17466e+03 1.21113e+04 3.05707e+01 5.08186e+01 -8.93185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40251e+04 -1.50611e+04 -1.23037e+05 3.05820e+04 -9.24553e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 9.98240e+01 1.97750e-04 DD step 120669999 load imb.: force 20.2% Step Time Lambda 120670000 2413400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18812e+03 1.17415e+04 1.59429e+01 5.34498e+01 -8.93655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38416e+04 -1.50829e+04 -1.23291e+05 3.06755e+04 -9.26155e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 5.60574e+01 2.01124e-04 DD step 120674999 load imb.: force 23.4% Step Time Lambda 120675000 2413500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03370e+03 1.19000e+04 9.71476e+00 7.14336e+01 -8.91363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.50973e+04 -1.23465e+05 3.06749e+04 -9.27900e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 9.69396e+00 1.97588e-04 DD step 120679999 load imb.: force 26.5% Step Time Lambda 120680000 2413600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12163e+03 1.19372e+04 9.38329e+00 4.13085e+01 -8.90478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39668e+04 -1.50204e+04 -1.22925e+05 3.02226e+04 -9.27029e+04 Temperature Pressure (bar) Constr. rmsd 2.96003e+02 -5.34293e+01 1.76696e-04 DD step 120684999 load imb.: force 21.1% Step Time Lambda 120685000 2413700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13602e+03 1.15726e+04 1.71782e+01 6.15422e+01 -8.88262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34923e+04 -1.49613e+04 -1.22492e+05 3.03720e+04 -9.21204e+04 Temperature Pressure (bar) Constr. rmsd 2.97467e+02 1.04790e+02 1.96105e-04 DD step 120689999 load imb.: force 26.3% Step Time Lambda 120690000 2413800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11152e+03 1.19825e+04 2.52295e+01 7.28275e+01 -8.90088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37266e+04 -1.49824e+04 -1.22526e+05 3.04216e+04 -9.21042e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 1.15428e+01 1.97968e-04 DD step 120694999 load imb.: force 21.6% Step Time Lambda 120695000 2413900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14599e+03 1.19854e+04 1.14112e+01 8.19234e+01 -8.95890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37560e+04 -1.51755e+04 -1.23296e+05 3.09503e+04 -9.23455e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 -1.51516e+01 2.03569e-04 DD step 120699999 load imb.: force 20.7% Step Time Lambda 120700000 2414000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00788e+03 1.19689e+04 1.37700e+01 5.07465e+01 -8.94487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41454e+04 -1.50416e+04 -1.23594e+05 3.06532e+04 -9.29412e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -3.15223e+01 1.97674e-04 DD step 120704999 load imb.: force 21.2% Step Time Lambda 120705000 2414100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03328e+03 1.15898e+04 3.26122e+01 4.30686e+01 -8.97630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36195e+04 -1.49619e+04 -1.23646e+05 3.03329e+04 -9.33128e+04 Temperature Pressure (bar) Constr. rmsd 2.97084e+02 -8.21102e+01 1.86874e-04 DD step 120709999 load imb.: force 28.4% Step Time Lambda 120710000 2414200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98094e+03 1.20102e+04 7.95378e+00 6.76822e+01 -8.93438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39206e+04 -1.49183e+04 -1.23116e+05 3.04472e+04 -9.26686e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 4.23049e+01 2.05296e-04 DD step 120714999 load imb.: force 24.0% Step Time Lambda 120715000 2414300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97774e+03 1.21033e+04 1.68064e+01 4.65275e+01 -8.89291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42787e+04 -1.51300e+04 -1.23193e+05 3.02801e+04 -9.29133e+04 Temperature Pressure (bar) Constr. rmsd 2.96567e+02 -5.10011e+01 1.93059e-04 DD step 120719999 load imb.: force 20.4% Step Time Lambda 120720000 2414400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02701e+03 1.17542e+04 2.17748e+01 6.66261e+01 -8.91021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38326e+04 -1.50005e+04 -1.23066e+05 3.02253e+04 -9.28402e+04 Temperature Pressure (bar) Constr. rmsd 2.96030e+02 6.68240e+01 1.88685e-04 DD step 120724999 load imb.: force 20.6% Step Time Lambda 120725000 2414500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11094e+03 1.19155e+04 2.26282e+01 5.41979e+01 -8.99569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40975e+04 -1.51022e+04 -1.24053e+05 3.05694e+04 -9.34839e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -3.11523e+01 1.97416e-04 DD step 120729999 load imb.: force 26.4% Step Time Lambda 120730000 2414600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98572e+03 1.17395e+04 2.03188e+01 5.25662e+01 -8.91513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34219e+04 -1.48163e+04 -1.22591e+05 3.07319e+04 -9.18595e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 1.83226e+01 1.80312e-04 DD step 120734999 load imb.: force 29.2% Step Time Lambda 120735000 2414700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91442e+03 1.17146e+04 1.21366e+01 5.46993e+01 -8.91044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37138e+04 -1.49716e+04 -1.23094e+05 3.08637e+04 -9.22301e+04 Temperature Pressure (bar) Constr. rmsd 3.02282e+02 -1.06554e+02 2.02187e-04 DD step 120739999 load imb.: force 20.7% Step Time Lambda 120740000 2414800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10603e+03 1.18822e+04 2.50261e+01 7.38315e+01 -8.90518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37999e+04 -1.50262e+04 -1.22791e+05 3.04375e+04 -9.23533e+04 Temperature Pressure (bar) Constr. rmsd 2.98108e+02 2.48015e+01 2.00612e-04 DD step 120744999 load imb.: force 27.0% Step Time Lambda 120745000 2414900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15748e+03 1.19498e+04 1.41632e+01 7.25140e+01 -8.93149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42932e+04 -1.50683e+04 -1.23482e+05 3.03201e+04 -9.31623e+04 Temperature Pressure (bar) Constr. rmsd 2.96959e+02 8.43865e+01 1.83601e-04 DD step 120749999 load imb.: force 21.4% Step Time Lambda 120750000 2415000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92015e+03 1.18118e+04 1.91105e+01 7.82700e+01 -8.95937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34899e+04 -1.49501e+04 -1.23204e+05 3.08405e+04 -9.23639e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 -8.14880e+01 1.96312e-04 DD step 120754999 load imb.: force 19.8% Step Time Lambda 120755000 2415100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17419e+03 1.18429e+04 2.02637e+01 5.43839e+01 -8.95017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38542e+04 -1.51244e+04 -1.23389e+05 3.03179e+04 -9.30707e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 1.13597e+01 1.99489e-04 DD step 120759999 load imb.: force 22.4% Step Time Lambda 120760000 2415200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05843e+03 1.20781e+04 1.26564e+01 5.35643e+01 -8.89250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41295e+04 -1.51833e+04 -1.23035e+05 3.01537e+04 -9.28812e+04 Temperature Pressure (bar) Constr. rmsd 2.95329e+02 1.88168e+01 2.04338e-04 DD step 120764999 load imb.: force 22.2% Step Time Lambda 120765000 2415300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07417e+03 1.19823e+04 1.76952e+01 6.34881e+01 -8.91007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.50474e+04 -1.22944e+05 3.00790e+04 -9.28652e+04 Temperature Pressure (bar) Constr. rmsd 2.94597e+02 -2.38358e+01 1.90226e-04 DD step 120769999 load imb.: force 21.6% Step Time Lambda 120770000 2415400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33124e+03 1.20528e+04 1.26744e+01 5.70611e+01 -8.94310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36089e+04 -1.51407e+04 -1.22727e+05 3.03826e+04 -9.23441e+04 Temperature Pressure (bar) Constr. rmsd 2.97571e+02 -5.22747e+01 1.98400e-04 DD step 120774999 load imb.: force 23.0% Step Time Lambda 120775000 2415500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05569e+03 1.16698e+04 1.28043e+01 8.45345e+01 -8.97852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31010e+04 -1.49610e+04 -1.23024e+05 3.05683e+04 -9.24561e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 -4.38151e+01 1.90615e-04 DD step 120779999 load imb.: force 21.9% Step Time Lambda 120780000 2415600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15900e+03 1.18763e+04 1.39342e+01 5.18078e+01 -8.98058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43262e+04 -1.51950e+04 -1.24226e+05 3.08480e+04 -9.33780e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 5.16216e+01 2.16663e-04 DD step 120784999 load imb.: force 20.5% Step Time Lambda 120785000 2415700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08596e+03 1.18416e+04 2.73755e+01 5.03326e+01 -8.90631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37035e+04 -1.50434e+04 -1.22805e+05 3.03001e+04 -9.25046e+04 Temperature Pressure (bar) Constr. rmsd 2.96762e+02 -3.48741e+01 1.92961e-04 DD step 120789999 load imb.: force 27.0% Step Time Lambda 120790000 2415800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03506e+03 1.20833e+04 1.51185e+01 6.45723e+01 -8.88576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39986e+04 -1.49663e+04 -1.22624e+05 3.00034e+04 -9.26211e+04 Temperature Pressure (bar) Constr. rmsd 2.93857e+02 6.23274e+01 1.99423e-04 DD step 120794999 load imb.: force 28.3% Step Time Lambda 120795000 2415900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09429e+03 1.20116e+04 1.32934e+01 6.22761e+01 -8.94784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36860e+04 -1.50498e+04 -1.23033e+05 3.04745e+04 -9.25583e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 -9.67536e+01 1.94974e-04 DD step 120799999 load imb.: force 20.9% Step Time Lambda 120800000 2416000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07019e+03 1.18996e+04 2.00535e+01 7.25712e+01 -8.93554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38122e+04 -1.49691e+04 -1.23074e+05 3.08488e+04 -9.22254e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 -4.88743e+01 1.85148e-04 DD step 120804999 load imb.: force 21.6% Step Time Lambda 120805000 2416100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19854e+03 1.19088e+04 3.07573e+01 5.58468e+01 -9.01344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39650e+04 -1.50664e+04 -1.23972e+05 3.04060e+04 -9.35658e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 2.40776e+01 2.02249e-04 DD step 120809999 load imb.: force 21.9% Step Time Lambda 120810000 2416200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94357e+03 1.18706e+04 2.68129e+01 6.52719e+01 -8.93057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36390e+04 -1.50841e+04 -1.23123e+05 3.05614e+04 -9.25611e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 -6.82650e+01 2.05142e-04 DD step 120814999 load imb.: force 24.6% Step Time Lambda 120815000 2416300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08633e+03 1.19626e+04 1.31860e+01 7.74305e+01 -8.90579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39120e+04 -1.51356e+04 -1.22966e+05 3.05272e+04 -9.24388e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 -6.08248e+01 1.95708e-04 DD step 120819999 load imb.: force 22.5% Step Time Lambda 120820000 2416400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09241e+03 1.20828e+04 2.75156e+01 6.76592e+01 -8.99275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46326e+04 -1.51824e+04 -1.24472e+05 3.05634e+04 -9.39087e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -1.61593e+01 1.92181e-04 DD step 120824999 load imb.: force 22.0% Step Time Lambda 120825000 2416500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05369e+03 1.19269e+04 1.12981e+01 6.64910e+01 -8.90558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40885e+04 -1.51823e+04 -1.23268e+05 3.12828e+04 -9.19853e+04 Temperature Pressure (bar) Constr. rmsd 3.06387e+02 1.62614e+01 2.12995e-04 DD step 120829999 load imb.: force 25.0% Step Time Lambda 120830000 2416600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82293e+03 1.20733e+04 3.73005e+01 4.90946e+01 -8.96084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40690e+04 -1.50225e+04 -1.23717e+05 3.02813e+04 -9.34359e+04 Temperature Pressure (bar) Constr. rmsd 2.96578e+02 -9.11110e+00 1.92417e-04 DD step 120834999 load imb.: force 23.0% Step Time Lambda 120835000 2416700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07230e+03 1.18503e+04 1.59483e+01 8.17777e+01 -8.92024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.49919e+04 -1.23285e+05 3.05867e+04 -9.26980e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -1.65402e+00 1.97959e-04 DD step 120839999 load imb.: force 22.7% Step Time Lambda 120840000 2416800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93590e+03 1.18220e+04 1.95029e+01 5.85802e+01 -8.89856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36225e+04 -1.50122e+04 -1.22784e+05 3.08228e+04 -9.19614e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 5.51420e+00 2.03393e-04 Writing checkpoint, step 120840630 at Sat Apr 4 19:24:02 2015 DD step 120844999 load imb.: force 23.5% Step Time Lambda 120845000 2416900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80749e+03 1.16096e+04 3.39968e+01 7.39210e+01 -8.93161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31957e+04 -1.47577e+04 -1.22745e+05 3.06460e+04 -9.20986e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 3.03751e+01 2.07832e-04 DD step 120849999 load imb.: force 25.6% Step Time Lambda 120850000 2417000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16559e+03 1.18903e+04 2.03040e+01 5.16645e+01 -8.97007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44187e+04 -1.51991e+04 -1.24191e+05 3.06597e+04 -9.35309e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -3.16545e+01 1.87617e-04 DD step 120854999 load imb.: force 21.5% Step Time Lambda 120855000 2417100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.17774e+04 1.30339e+01 6.07908e+01 -8.92299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36380e+04 -1.49521e+04 -1.22872e+05 3.07294e+04 -9.21429e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 -2.84569e+01 1.98504e-04 DD step 120859999 load imb.: force 23.0% Step Time Lambda 120860000 2417200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89382e+03 1.16692e+04 2.48283e+01 5.47025e+01 -8.91847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33380e+04 -1.49198e+04 -1.22800e+05 3.08389e+04 -9.19611e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 2.55141e+01 1.98949e-04 DD step 120864999 load imb.: force 22.8% Step Time Lambda 120865000 2417300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04483e+03 1.19226e+04 2.40972e+01 4.74721e+01 -8.96626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.48859e+04 -1.23437e+05 3.04635e+04 -9.29731e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -3.61564e+01 1.93185e-04 DD step 120869999 load imb.: force 24.4% Step Time Lambda 120870000 2417400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13675e+03 1.17968e+04 2.04282e+01 4.62448e+01 -8.93129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39303e+04 -1.51964e+04 -1.23439e+05 3.07679e+04 -9.26716e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 6.19709e+01 2.14382e-04 DD step 120874999 load imb.: force 23.9% Step Time Lambda 120875000 2417500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11860e+03 1.20161e+04 1.12528e+01 4.23814e+01 -8.94333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39757e+04 -1.50903e+04 -1.23311e+05 3.05662e+04 -9.27449e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 9.18964e+01 1.94689e-04 DD step 120879999 load imb.: force 20.1% Step Time Lambda 120880000 2417600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98486e+03 1.20706e+04 9.87319e+00 7.88674e+01 -8.94327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37860e+04 -1.50289e+04 -1.23103e+05 3.05000e+04 -9.26034e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 -2.42874e+01 1.97440e-04 DD step 120884999 load imb.: force 22.2% Step Time Lambda 120885000 2417700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07286e+03 1.18199e+04 1.49034e+01 6.65258e+01 -8.94559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35397e+04 -1.50142e+04 -1.23036e+05 3.05100e+04 -9.25256e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 -3.66883e+01 1.92957e-04 DD step 120889999 load imb.: force 21.3% Step Time Lambda 120890000 2417800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18383e+03 1.22079e+04 2.04272e+01 4.80166e+01 -8.97079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40224e+04 -1.51386e+04 -1.23409e+05 3.09395e+04 -9.24693e+04 Temperature Pressure (bar) Constr. rmsd 3.03025e+02 -6.21058e+00 2.05557e-04 DD step 120894999 load imb.: force 19.9% Step Time Lambda 120895000 2417900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33631e+03 1.16902e+04 2.95389e+01 4.09559e+01 -8.91459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32483e+04 -1.49517e+04 -1.22249e+05 3.03078e+04 -9.19411e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 2.23604e+01 2.01964e-04 DD step 120899999 load imb.: force 19.8% Step Time Lambda 120900000 2418000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12828e+03 1.20940e+04 3.23292e+01 8.50042e+01 -8.94880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43970e+04 -1.52032e+04 -1.23749e+05 3.03864e+04 -9.33623e+04 Temperature Pressure (bar) Constr. rmsd 2.97607e+02 5.35858e+01 1.93812e-04 DD step 120904999 load imb.: force 24.1% Step Time Lambda 120905000 2418100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01797e+03 1.20113e+04 2.69683e+01 6.65055e+01 -8.91586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40724e+04 -1.51792e+04 -1.23287e+05 3.01619e+04 -9.31255e+04 Temperature Pressure (bar) Constr. rmsd 2.95409e+02 -9.92036e+01 1.99138e-04 DD step 120909999 load imb.: force 21.5% Step Time Lambda 120910000 2418200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19873e+03 1.20522e+04 2.04776e+01 5.22853e+01 -8.98528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40908e+04 -1.50492e+04 -1.23669e+05 3.04861e+04 -9.31830e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 -7.26492e+01 1.91317e-04 DD step 120914999 load imb.: force 24.4% Step Time Lambda 120915000 2418300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17014e+03 1.19675e+04 1.42542e+01 5.54976e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38771e+04 -1.50316e+04 -1.23158e+05 3.10209e+04 -9.21370e+04 Temperature Pressure (bar) Constr. rmsd 3.03822e+02 -1.40012e+01 2.06002e-04 DD step 120919999 load imb.: force 20.4% Step Time Lambda 120920000 2418400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04234e+03 1.19748e+04 2.42322e+01 6.19077e+01 -8.94470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40906e+04 -1.48900e+04 -1.23324e+05 3.05412e+04 -9.27831e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 1.22491e+01 2.15747e-04 DD step 120924999 load imb.: force 24.7% Step Time Lambda 120925000 2418500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93883e+03 1.19302e+04 1.74191e+01 4.28230e+01 -8.94154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43020e+04 -1.51112e+04 -1.23899e+05 3.09382e+04 -9.29612e+04 Temperature Pressure (bar) Constr. rmsd 3.03012e+02 5.32618e+01 2.07772e-04 DD step 120929999 load imb.: force 22.3% Step Time Lambda 120930000 2418600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90938e+03 1.18383e+04 3.24654e+01 4.91036e+01 -8.89218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39716e+04 -1.50411e+04 -1.23105e+05 3.04067e+04 -9.26984e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -2.57946e+01 1.81585e-04 DD step 120934999 load imb.: force 22.2% Step Time Lambda 120935000 2418700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10557e+03 1.18772e+04 1.68953e+01 7.41387e+01 -8.87871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46720e+04 -1.51611e+04 -1.23546e+05 3.11792e+04 -9.23671e+04 Temperature Pressure (bar) Constr. rmsd 3.05373e+02 6.51441e+01 2.03276e-04 DD step 120939999 load imb.: force 21.9% Step Time Lambda 120940000 2418800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14835e+03 1.19210e+04 1.54492e+01 4.72098e+01 -8.92482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36577e+04 -1.49406e+04 -1.22714e+05 3.07249e+04 -9.19896e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 4.05927e+01 1.98575e-04 DD step 120944999 load imb.: force 21.2% Step Time Lambda 120945000 2418900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06707e+03 1.18823e+04 2.57716e+01 5.64689e+01 -8.92456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38214e+04 -1.49543e+04 -1.22990e+05 3.08305e+04 -9.21592e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 3.63319e+01 2.03413e-04 DD step 120949999 load imb.: force 23.2% Step Time Lambda 120950000 2419000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94362e+03 1.18400e+04 2.42881e+01 4.68252e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32141e+04 -1.50277e+04 -1.22710e+05 3.09585e+04 -9.17510e+04 Temperature Pressure (bar) Constr. rmsd 3.03211e+02 -5.80949e+01 1.97059e-04 DD step 120954999 load imb.: force 24.6% Step Time Lambda 120955000 2419100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14994e+03 1.20552e+04 1.13114e+01 5.47518e+01 -8.91831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44054e+04 -1.51610e+04 -1.23478e+05 3.03497e+04 -9.31287e+04 Temperature Pressure (bar) Constr. rmsd 2.97248e+02 5.34253e+01 2.02325e-04 DD step 120959999 load imb.: force 22.1% Step Time Lambda 120960000 2419200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99409e+03 1.19806e+04 1.51455e+01 5.56157e+01 -8.89007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43367e+04 -1.51381e+04 -1.23330e+05 3.01657e+04 -9.31644e+04 Temperature Pressure (bar) Constr. rmsd 2.95446e+02 -2.84976e+01 1.92949e-04 DD step 120964999 load imb.: force 26.1% Step Time Lambda 120965000 2419300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92301e+03 1.19813e+04 1.95547e+01 6.26064e+01 -8.89985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38029e+04 -1.49382e+04 -1.22753e+05 3.04517e+04 -9.23016e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 5.84184e+00 1.93340e-04 DD step 120969999 load imb.: force 24.4% Step Time Lambda 120970000 2419400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92752e+03 1.19437e+04 2.17971e+01 4.85262e+01 -8.92079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39298e+04 -1.50702e+04 -1.23266e+05 3.05687e+04 -9.26977e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -1.91397e+01 1.88377e-04 DD step 120974999 load imb.: force 19.9% Step Time Lambda 120975000 2419500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99634e+03 1.18261e+04 1.24952e+01 5.96065e+01 -8.87252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41848e+04 -1.48708e+04 -1.22886e+05 3.04569e+04 -9.24293e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 -2.04961e+01 1.91376e-04 DD step 120979999 load imb.: force 25.8% Step Time Lambda 120980000 2419600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77212e+03 1.19958e+04 1.65073e+01 7.60119e+01 -8.91679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36645e+04 -1.50159e+04 -1.22988e+05 3.05790e+04 -9.24090e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -2.68905e+01 1.82532e-04 DD step 120984999 load imb.: force 24.6% Step Time Lambda 120985000 2419700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25489e+03 1.18580e+04 1.16884e+01 5.82211e+01 -8.90075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36990e+04 -1.51115e+04 -1.22635e+05 3.07087e+04 -9.19265e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 5.44923e+01 2.04053e-04 DD step 120989999 load imb.: force 21.4% Step Time Lambda 120990000 2419800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98478e+03 1.15838e+04 2.60375e+01 8.31486e+01 -8.92321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32178e+04 -1.49615e+04 -1.22734e+05 3.10027e+04 -9.17310e+04 Temperature Pressure (bar) Constr. rmsd 3.03644e+02 -9.24295e+01 1.99546e-04 DD step 120994999 load imb.: force 24.0% Step Time Lambda 120995000 2419900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86694e+03 1.19276e+04 1.96157e+01 7.52464e+01 -8.94792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33803e+04 -1.49409e+04 -1.22911e+05 3.06040e+04 -9.23070e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 2.24702e+01 1.98844e-04 DD step 120999999 load imb.: force 24.5% Step Time Lambda 121000000 2420000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02457e+03 1.18688e+04 1.01522e+01 5.58863e+01 -8.93232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37193e+04 -1.48652e+04 -1.22948e+05 3.04444e+04 -9.25040e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 1.11986e+02 2.02756e-04 DD step 121004999 load imb.: force 23.1% Step Time Lambda 121005000 2420100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02622e+03 1.19275e+04 1.13893e+01 7.68977e+01 -8.95063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39358e+04 -1.50335e+04 -1.23434e+05 3.05118e+04 -9.29218e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 -5.35581e+00 1.93469e-04 DD step 121009999 load imb.: force 22.9% Step Time Lambda 121010000 2420200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87104e+03 1.20376e+04 1.58263e+01 6.47753e+01 -8.91478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41851e+04 -1.51159e+04 -1.23459e+05 3.03031e+04 -9.31564e+04 Temperature Pressure (bar) Constr. rmsd 2.96792e+02 -7.18493e+01 1.99363e-04 DD step 121014999 load imb.: force 25.9% Step Time Lambda 121015000 2420300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06741e+03 1.18815e+04 9.69404e+00 7.95770e+01 -8.98543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34759e+04 -1.49929e+04 -1.23285e+05 3.06400e+04 -9.26449e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -7.03641e+01 1.91632e-04 DD step 121019999 load imb.: force 26.3% Step Time Lambda 121020000 2420400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00667e+03 1.16896e+04 6.25101e+00 7.10509e+01 -8.93842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35607e+04 -1.49512e+04 -1.23123e+05 3.06675e+04 -9.24551e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 4.08919e+01 2.00816e-04 DD step 121024999 load imb.: force 21.5% Step Time Lambda 121025000 2420500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40295e+03 1.19134e+04 1.70743e+01 4.30048e+01 -8.95261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39375e+04 -1.50964e+04 -1.23184e+05 3.05026e+04 -9.26810e+04 Temperature Pressure (bar) Constr. rmsd 2.98746e+02 2.75233e+01 1.93841e-04 DD step 121029999 load imb.: force 24.2% Step Time Lambda 121030000 2420600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95786e+03 1.19687e+04 7.83727e+00 5.10940e+01 -8.91211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35917e+04 -1.49623e+04 -1.22690e+05 3.02011e+04 -9.24886e+04 Temperature Pressure (bar) Constr. rmsd 2.95792e+02 7.80697e+01 1.84753e-04 DD step 121034999 load imb.: force 21.7% Step Time Lambda 121035000 2420700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14657e+03 1.17012e+04 2.36099e+01 5.21485e+01 -8.91267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33415e+04 -1.49105e+04 -1.22455e+05 3.06336e+04 -9.18217e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 1.02376e+02 1.98701e-04 DD step 121039999 load imb.: force 23.9% Step Time Lambda 121040000 2420800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25720e+03 1.19368e+04 3.19830e+01 5.80601e+01 -8.95759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37250e+04 -1.50540e+04 -1.23071e+05 3.03993e+04 -9.26716e+04 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 -3.40756e+01 1.89968e-04 DD step 121044999 load imb.: force 25.8% Step Time Lambda 121045000 2420900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15380e+03 1.20144e+04 1.59754e+01 5.46096e+01 -8.94763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39334e+04 -1.51360e+04 -1.23307e+05 3.09489e+04 -9.23580e+04 Temperature Pressure (bar) Constr. rmsd 3.03117e+02 5.54561e+01 2.09520e-04 DD step 121049999 load imb.: force 25.3% Step Time Lambda 121050000 2421000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08302e+03 1.21404e+04 2.13082e+01 5.54633e+01 -8.96816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42894e+04 -1.51832e+04 -1.23854e+05 3.08574e+04 -9.29966e+04 Temperature Pressure (bar) Constr. rmsd 3.02221e+02 7.60579e+00 2.00592e-04 DD step 121054999 load imb.: force 24.8% Step Time Lambda 121055000 2421100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02319e+03 1.18731e+04 1.60855e+01 5.15317e+01 -8.91842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40141e+04 -1.49685e+04 -1.23203e+05 3.12310e+04 -9.19719e+04 Temperature Pressure (bar) Constr. rmsd 3.05879e+02 -4.08863e+01 2.12164e-04 DD step 121059999 load imb.: force 24.0% Step Time Lambda 121060000 2421200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78203e+03 1.18584e+04 2.34179e+01 3.80719e+01 -8.90235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34589e+04 -1.48640e+04 -1.22644e+05 3.09286e+04 -9.17158e+04 Temperature Pressure (bar) Constr. rmsd 3.02918e+02 -1.88483e+01 1.90420e-04 DD step 121064999 load imb.: force 22.1% Step Time Lambda 121065000 2421300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13402e+03 1.17687e+04 3.28485e+01 5.61495e+01 -8.90823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43323e+04 -1.49475e+04 -1.23370e+05 3.10150e+04 -9.23554e+04 Temperature Pressure (bar) Constr. rmsd 3.03764e+02 -1.89374e+01 2.01767e-04 DD step 121069999 load imb.: force 24.4% Step Time Lambda 121070000 2421400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93367e+03 1.18760e+04 2.44136e+01 5.66260e+01 -8.92957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36224e+04 -1.48714e+04 -1.22899e+05 3.08403e+04 -9.20585e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 -3.83697e+01 1.97043e-04 DD step 121074999 load imb.: force 27.8% Step Time Lambda 121075000 2421500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91987e+03 1.18957e+04 1.27796e+01 6.87314e+01 -8.92227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41942e+04 -1.50159e+04 -1.23536e+05 3.10085e+04 -9.25272e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 2.49723e+01 2.16456e-04 DD step 121079999 load imb.: force 26.7% Step Time Lambda 121080000 2421600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02950e+03 1.19853e+04 2.42055e+01 6.23882e+01 -8.89600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43333e+04 -1.51085e+04 -1.23300e+05 3.05094e+04 -9.27911e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 -2.27272e+00 2.04689e-04 DD step 121084999 load imb.: force 23.8% Step Time Lambda 121085000 2421700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98605e+03 1.20187e+04 1.94135e+01 5.93143e+01 -8.91047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38107e+04 -1.49735e+04 -1.22805e+05 3.06567e+04 -9.21487e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 4.44753e+01 1.96621e-04 DD step 121089999 load imb.: force 23.1% Step Time Lambda 121090000 2421800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97386e+03 1.17018e+04 4.01888e+01 5.19748e+01 -8.95066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38421e+04 -1.48690e+04 -1.23450e+05 3.07220e+04 -9.27278e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 8.98775e+01 2.09725e-04 DD step 121094999 load imb.: force 22.9% Step Time Lambda 121095000 2421900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92777e+03 1.18888e+04 2.63841e+01 4.86480e+01 -8.95102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36850e+04 -1.50401e+04 -1.23344e+05 3.06283e+04 -9.27155e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 2.28106e+01 2.01466e-04 DD step 121099999 load imb.: force 22.4% Step Time Lambda 121100000 2422000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87900e+03 1.19020e+04 2.21641e+01 6.89299e+01 -8.89956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38912e+04 -1.50774e+04 -1.23092e+05 3.03103e+04 -9.27819e+04 Temperature Pressure (bar) Constr. rmsd 2.96862e+02 -1.24632e+02 1.97699e-04 DD step 121104999 load imb.: force 20.9% Step Time Lambda 121105000 2422100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25107e+03 1.17843e+04 2.43769e+01 4.95201e+01 -8.95108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34847e+04 -1.49736e+04 -1.22860e+05 3.10333e+04 -9.18265e+04 Temperature Pressure (bar) Constr. rmsd 3.03943e+02 -3.25710e+01 2.07975e-04 DD step 121109999 load imb.: force 26.2% Step Time Lambda 121110000 2422200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12996e+03 1.19619e+04 1.78020e+01 7.75479e+01 -8.91795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40388e+04 -1.50719e+04 -1.23103e+05 3.07216e+04 -9.23813e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 8.70660e+00 1.85085e-04 DD step 121114999 load imb.: force 23.0% Step Time Lambda 121115000 2422300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84133e+03 1.18529e+04 1.48742e+01 5.41067e+01 -8.87641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33876e+04 -1.49315e+04 -1.22320e+05 3.08512e+04 -9.14688e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 1.66216e+01 2.01919e-04 DD step 121119999 load imb.: force 23.7% Step Time Lambda 121120000 2422400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00104e+03 1.19557e+04 3.40562e+01 6.46276e+01 -8.88936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40401e+04 -1.49385e+04 -1.22817e+05 3.02395e+04 -9.25772e+04 Temperature Pressure (bar) Constr. rmsd 2.96169e+02 -7.59900e+00 1.89400e-04 DD step 121124999 load imb.: force 25.4% Step Time Lambda 121125000 2422500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97416e+03 1.17972e+04 2.32151e+01 5.58164e+01 -8.93366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34545e+04 -1.50008e+04 -1.22942e+05 3.02900e+04 -9.26516e+04 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 -9.15800e+01 1.93382e-04 DD step 121129999 load imb.: force 21.3% Step Time Lambda 121130000 2422600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04375e+03 1.17350e+04 2.06573e+01 6.37630e+01 -8.94677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39773e+04 -1.49666e+04 -1.23548e+05 3.01409e+04 -9.34075e+04 Temperature Pressure (bar) Constr. rmsd 2.95203e+02 1.01562e+01 1.98664e-04 DD step 121134999 load imb.: force 25.8% Step Time Lambda 121135000 2422700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00600e+03 1.20186e+04 2.34057e+01 8.74305e+01 -8.87369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39688e+04 -1.49608e+04 -1.22531e+05 3.07753e+04 -9.17558e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 1.12935e+02 2.04947e-04 DD step 121139999 load imb.: force 24.7% Step Time Lambda 121140000 2422800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07723e+03 1.16403e+04 1.90858e+01 8.01803e+01 -8.95888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33314e+04 -1.49239e+04 -1.23027e+05 3.07995e+04 -9.22278e+04 Temperature Pressure (bar) Constr. rmsd 3.01654e+02 -6.72377e+01 1.97021e-04 DD step 121144999 load imb.: force 21.3% Step Time Lambda 121145000 2422900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20502e+03 1.20234e+04 2.18376e+01 5.74725e+01 -8.99855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42019e+04 -1.50590e+04 -1.23939e+05 3.06122e+04 -9.33265e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 1.85982e+00 1.95762e-04 DD step 121149999 load imb.: force 18.9% Step Time Lambda 121150000 2423000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06246e+03 1.20078e+04 1.60701e+01 7.18283e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38841e+04 -1.49079e+04 -1.22889e+05 3.04639e+04 -9.24251e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 1.09180e+01 1.97634e-04 DD step 121154999 load imb.: force 19.5% Step Time Lambda 121155000 2423100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00165e+03 1.19850e+04 3.11251e+01 6.12924e+01 -9.00208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36404e+04 -1.51362e+04 -1.23718e+05 3.06339e+04 -9.30844e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 -3.27871e+01 2.00428e-04 DD step 121159999 load imb.: force 25.1% Step Time Lambda 121160000 2423200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02758e+03 1.20261e+04 1.86463e+01 8.00250e+01 -8.88851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40950e+04 -1.50743e+04 -1.22902e+05 3.05610e+04 -9.23411e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 1.64301e+01 1.95136e-04 DD step 121164999 load imb.: force 22.6% Step Time Lambda 121165000 2423300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93068e+03 1.18218e+04 1.23581e+01 7.58952e+01 -8.94158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37969e+04 -1.50696e+04 -1.23442e+05 3.06587e+04 -9.27829e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 7.33887e+01 1.92744e-04 DD step 121169999 load imb.: force 23.9% Step Time Lambda 121170000 2423400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84697e+03 1.17748e+04 3.13339e+01 5.58168e+01 -8.90385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36317e+04 -1.48770e+04 -1.22838e+05 3.05706e+04 -9.22678e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -8.30244e+01 2.04563e-04 DD step 121174999 load imb.: force 21.6% Step Time Lambda 121175000 2423500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13189e+03 1.21101e+04 1.48393e+01 6.91927e+01 -8.98386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39541e+04 -1.51129e+04 -1.23580e+05 3.05406e+04 -9.30390e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -5.37470e+01 1.91143e-04 DD step 121179999 load imb.: force 25.3% Step Time Lambda 121180000 2423600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18302e+03 1.16804e+04 2.04326e+01 7.90175e+01 -8.93423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40787e+04 -1.49317e+04 -1.23390e+05 3.09973e+04 -9.23926e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 -9.50257e+00 2.12331e-04 DD step 121184999 load imb.: force 20.9% Step Time Lambda 121185000 2423700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98058e+03 1.21135e+04 1.72658e+01 4.75428e+01 -8.95695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38731e+04 -1.51209e+04 -1.23405e+05 3.01791e+04 -9.32256e+04 Temperature Pressure (bar) Constr. rmsd 2.95577e+02 -3.01381e+01 2.06945e-04 DD step 121189999 load imb.: force 23.5% Step Time Lambda 121190000 2423800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94608e+03 1.20556e+04 1.80724e+01 5.06710e+01 -8.90115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43683e+04 -1.51864e+04 -1.23496e+05 3.04782e+04 -9.30176e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 1.48138e+01 2.00044e-04 DD step 121194999 load imb.: force 24.6% Step Time Lambda 121195000 2423900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04024e+03 1.17146e+04 1.71846e+01 6.15011e+01 -8.89684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40373e+04 -1.49011e+04 -1.23073e+05 3.04300e+04 -9.26433e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 3.76431e+01 1.97281e-04 DD step 121199999 load imb.: force 21.4% Step Time Lambda 121200000 2424000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30730e+03 1.16489e+04 2.76836e+01 5.82040e+01 -8.96921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29967e+04 -1.49897e+04 -1.22636e+05 3.02395e+04 -9.23969e+04 Temperature Pressure (bar) Constr. rmsd 2.96169e+02 -4.97774e+00 1.89970e-04 DD step 121204999 load imb.: force 23.5% Step Time Lambda 121205000 2424100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99888e+03 1.17585e+04 1.32613e+01 5.77787e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39269e+04 -1.49797e+04 -1.23400e+05 3.05407e+04 -9.28594e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 2.29792e+00 2.07822e-04 DD step 121209999 load imb.: force 19.9% Step Time Lambda 121210000 2424200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98537e+03 1.18705e+04 2.14597e+01 7.47402e+01 -8.97196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45291e+04 -1.51320e+04 -1.24429e+05 3.04227e+04 -9.40060e+04 Temperature Pressure (bar) Constr. rmsd 2.97963e+02 -7.42643e+00 1.89957e-04 DD step 121214999 load imb.: force 24.3% Step Time Lambda 121215000 2424300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17860e+03 1.15385e+04 1.83285e+01 5.73008e+01 -8.93082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36116e+04 -1.48150e+04 -1.22942e+05 3.02738e+04 -9.26682e+04 Temperature Pressure (bar) Constr. rmsd 2.96505e+02 -1.19797e+02 1.87924e-04 DD step 121219999 load imb.: force 20.5% Step Time Lambda 121220000 2424400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17076e+03 1.16711e+04 2.84285e+01 7.59187e+01 -8.92619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43187e+04 -1.50706e+04 -1.23705e+05 3.13019e+04 -9.24031e+04 Temperature Pressure (bar) Constr. rmsd 3.06575e+02 2.32589e+01 1.99558e-04 DD step 121224999 load imb.: force 20.3% Step Time Lambda 121225000 2424500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14877e+03 1.16923e+04 2.07567e+01 6.55522e+01 -8.97873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33792e+04 -1.49912e+04 -1.23230e+05 3.04868e+04 -9.27435e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 4.77811e+01 1.96750e-04 DD step 121229999 load imb.: force 23.3% Step Time Lambda 121230000 2424600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18902e+03 1.17332e+04 1.13647e+01 5.67652e+01 -8.93719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38296e+04 -1.51197e+04 -1.23331e+05 3.01493e+04 -9.31817e+04 Temperature Pressure (bar) Constr. rmsd 2.95285e+02 -2.99907e+01 1.82298e-04 DD step 121234999 load imb.: force 26.2% Step Time Lambda 121235000 2424700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09122e+03 1.17570e+04 5.80632e+00 7.79897e+01 -8.90112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40363e+04 -1.48469e+04 -1.22962e+05 3.07929e+04 -9.21695e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 5.98774e+01 2.04219e-04 DD step 121239999 load imb.: force 20.5% Step Time Lambda 121240000 2424800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14883e+03 1.19485e+04 1.53151e+01 5.87210e+01 -8.89398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34756e+04 -1.50909e+04 -1.22335e+05 3.08533e+04 -9.14816e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 -2.01544e+01 1.96663e-04 DD step 121244999 load imb.: force 21.6% Step Time Lambda 121245000 2424900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29461e+03 1.19124e+04 1.98420e+01 4.96949e+01 -8.97029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.51401e+04 -1.23509e+05 3.03652e+04 -9.31436e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 1.05982e+01 1.86807e-04 DD step 121249999 load imb.: force 21.2% Step Time Lambda 121250000 2425000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08586e+03 1.19057e+04 1.28134e+01 3.54258e+01 -8.95173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38051e+04 -1.49804e+04 -1.23263e+05 3.06541e+04 -9.26088e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 -9.53000e+00 1.86487e-04 DD step 121254999 load imb.: force 21.8% Step Time Lambda 121255000 2425100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10649e+03 1.19983e+04 7.80530e+00 6.47726e+01 -8.97210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40509e+04 -1.49681e+04 -1.23563e+05 3.10998e+04 -9.24629e+04 Temperature Pressure (bar) Constr. rmsd 3.04594e+02 1.24824e+01 1.98191e-04 DD step 121259999 load imb.: force 21.2% Step Time Lambda 121260000 2425200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02288e+03 1.20625e+04 2.42708e+01 4.27452e+01 -8.94285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40170e+04 -1.50150e+04 -1.23308e+05 3.15903e+04 -9.17179e+04 Temperature Pressure (bar) Constr. rmsd 3.09399e+02 -4.45695e+01 1.93352e-04 DD step 121264999 load imb.: force 26.5% Step Time Lambda 121265000 2425300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18029e+03 1.17086e+04 1.56740e+01 5.71626e+01 -8.94063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34479e+04 -1.49568e+04 -1.22849e+05 3.04295e+04 -9.24197e+04 Temperature Pressure (bar) Constr. rmsd 2.98029e+02 2.41527e+00 1.89320e-04 DD step 121269999 load imb.: force 21.5% Step Time Lambda 121270000 2425400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94452e+03 1.18239e+04 1.08650e+01 5.29322e+01 -8.89545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33692e+04 -1.49352e+04 -1.22427e+05 3.11020e+04 -9.13246e+04 Temperature Pressure (bar) Constr. rmsd 3.04616e+02 4.03832e+00 1.90209e-04 DD step 121274999 load imb.: force 26.0% Step Time Lambda 121275000 2425500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06853e+03 1.18052e+04 2.57060e+01 5.46782e+01 -8.92597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39115e+04 -1.48263e+04 -1.23043e+05 3.10196e+04 -9.20238e+04 Temperature Pressure (bar) Constr. rmsd 3.03809e+02 7.69342e+01 1.97762e-04 DD step 121279999 load imb.: force 23.0% Step Time Lambda 121280000 2425600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99890e+03 1.21205e+04 1.83406e+01 6.27642e+01 -8.90318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40704e+04 -1.50441e+04 -1.22946e+05 3.04851e+04 -9.24607e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 7.23656e+01 1.91464e-04 DD step 121284999 load imb.: force 21.2% Step Time Lambda 121285000 2425700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06620e+03 1.19114e+04 9.57124e+00 6.77556e+01 -8.84062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40777e+04 -1.50828e+04 -1.22512e+05 3.11103e+04 -9.14015e+04 Temperature Pressure (bar) Constr. rmsd 3.04697e+02 2.50755e+01 1.95920e-04 DD step 121289999 load imb.: force 24.3% Step Time Lambda 121290000 2425800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22595e+03 1.18949e+04 1.06647e+01 5.91011e+01 -8.97586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36700e+04 -1.50429e+04 -1.23281e+05 3.02059e+04 -9.30750e+04 Temperature Pressure (bar) Constr. rmsd 2.95840e+02 -6.04580e+01 1.97966e-04 DD step 121294999 load imb.: force 24.2% Step Time Lambda 121295000 2425900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08574e+03 1.17826e+04 1.75623e+01 6.89754e+01 -8.95837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33560e+04 -1.50675e+04 -1.23052e+05 3.00326e+04 -9.30199e+04 Temperature Pressure (bar) Constr. rmsd 2.94142e+02 -5.54420e+00 1.89059e-04 DD step 121299999 load imb.: force 24.4% Step Time Lambda 121300000 2426000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02568e+03 1.20537e+04 1.04652e+01 5.33049e+01 -8.95689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46945e+04 -1.51547e+04 -1.24275e+05 3.08147e+04 -9.34603e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 -7.22277e+01 2.06120e-04 Writing checkpoint, step 121304830 at Sat Apr 4 19:39:02 2015 DD step 121304999 load imb.: force 20.8% Step Time Lambda 121305000 2426100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26012e+03 1.17108e+04 1.65710e+01 5.44756e+01 -8.93725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41538e+04 -1.49946e+04 -1.23479e+05 3.03866e+04 -9.30922e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 -1.03862e+01 2.01541e-04 DD step 121309999 load imb.: force 23.6% Step Time Lambda 121310000 2426200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98379e+03 1.19343e+04 1.51901e+01 6.12633e+01 -8.91052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38423e+04 -1.49043e+04 -1.22857e+05 3.05932e+04 -9.22641e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 5.51186e+01 1.96982e-04 DD step 121314999 load imb.: force 26.9% Step Time Lambda 121315000 2426300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02530e+03 1.18148e+04 1.61559e+01 5.74025e+01 -8.86808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39846e+04 -1.51091e+04 -1.22861e+05 3.06060e+04 -9.22550e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 -4.66961e+01 1.94267e-04 DD step 121319999 load imb.: force 22.3% Step Time Lambda 121320000 2426400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04532e+03 1.20379e+04 3.18765e+01 6.07649e+01 -8.98202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41041e+04 -1.49404e+04 -1.23689e+05 3.06058e+04 -9.30830e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -4.60904e+01 2.05645e-04 DD step 121324999 load imb.: force 23.5% Step Time Lambda 121325000 2426500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23555e+03 1.19484e+04 1.40124e+01 7.58272e+01 -8.91339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45672e+04 -1.50661e+04 -1.23493e+05 3.08201e+04 -9.26733e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 1.42995e+02 1.94602e-04 DD step 121329999 load imb.: force 22.8% Step Time Lambda 121330000 2426600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06206e+03 1.21154e+04 1.36865e+01 6.17862e+01 -8.90077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46793e+04 -1.51423e+04 -1.23576e+05 3.04880e+04 -9.30884e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -2.01394e+01 1.94407e-04 DD step 121334999 load imb.: force 22.5% Step Time Lambda 121335000 2426700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08744e+03 1.17300e+04 2.04671e+01 5.07997e+01 -8.90793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33751e+04 -1.48553e+04 -1.22421e+05 3.06430e+04 -9.17780e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 1.04652e+02 2.07032e-04 DD step 121339999 load imb.: force 22.3% Step Time Lambda 121340000 2426800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14670e+03 1.18556e+04 3.69991e+01 8.90574e+01 -8.95167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37952e+04 -1.50106e+04 -1.23194e+05 3.02260e+04 -9.29681e+04 Temperature Pressure (bar) Constr. rmsd 2.96037e+02 -3.27565e+01 2.01417e-04 DD step 121344999 load imb.: force 24.8% Step Time Lambda 121345000 2426900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11059e+03 1.17828e+04 1.45133e+01 4.88068e+01 -8.88275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41912e+04 -1.49822e+04 -1.23044e+05 3.04653e+04 -9.25789e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 9.97087e+01 1.89366e-04 DD step 121349999 load imb.: force 27.1% Step Time Lambda 121350000 2427000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08465e+03 1.19401e+04 1.71442e+01 3.68579e+01 -8.93192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44453e+04 -1.50037e+04 -1.23690e+05 3.01989e+04 -9.34906e+04 Temperature Pressure (bar) Constr. rmsd 2.95771e+02 6.81791e+01 1.96446e-04 DD step 121354999 load imb.: force 24.9% Step Time Lambda 121355000 2427100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18799e+03 1.18269e+04 2.85388e+01 7.22692e+01 -8.94977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38469e+04 -1.49964e+04 -1.23225e+05 3.07816e+04 -9.24437e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 -3.27085e+01 2.01794e-04 DD step 121359999 load imb.: force 22.3% Step Time Lambda 121360000 2427200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98757e+03 1.20013e+04 1.04091e+01 5.09503e+01 -8.87949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47757e+04 -1.52504e+04 -1.23771e+05 3.11862e+04 -9.25846e+04 Temperature Pressure (bar) Constr. rmsd 3.05441e+02 -2.84907e+01 1.96599e-04 DD step 121364999 load imb.: force 26.0% Step Time Lambda 121365000 2427300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94270e+03 1.19425e+04 2.01819e+01 6.76185e+01 -8.96216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.49823e+04 -1.24135e+05 3.04793e+04 -9.36554e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 -1.36043e+01 1.87389e-04 DD step 121369999 load imb.: force 20.6% Step Time Lambda 121370000 2427400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90521e+03 1.20073e+04 2.10003e+01 8.03687e+01 -8.95561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39778e+04 -1.50458e+04 -1.23566e+05 3.13930e+04 -9.21728e+04 Temperature Pressure (bar) Constr. rmsd 3.07466e+02 3.38241e+01 2.03177e-04 DD step 121374999 load imb.: force 22.3% Step Time Lambda 121375000 2427500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16383e+03 1.15708e+04 1.46437e+01 4.47364e+01 -8.93087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34763e+04 -1.49697e+04 -1.22961e+05 3.08654e+04 -9.20952e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 4.99517e+01 1.93382e-04 DD step 121379999 load imb.: force 23.3% Step Time Lambda 121380000 2427600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99445e+03 1.19470e+04 1.19364e+01 4.10485e+01 -8.95813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38814e+04 -1.48325e+04 -1.23301e+05 3.10373e+04 -9.22635e+04 Temperature Pressure (bar) Constr. rmsd 3.03983e+02 2.49370e+01 1.95997e-04 DD step 121384999 load imb.: force 22.0% Step Time Lambda 121385000 2427700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25557e+03 1.17934e+04 1.04632e+01 4.94375e+01 -8.93273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40141e+04 -1.50824e+04 -1.23315e+05 3.01817e+04 -9.31332e+04 Temperature Pressure (bar) Constr. rmsd 2.95603e+02 7.95513e+01 1.81096e-04 DD step 121389999 load imb.: force 27.9% Step Time Lambda 121390000 2427800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09667e+03 1.19375e+04 1.54247e+01 6.88652e+01 -8.93862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40320e+04 -1.51340e+04 -1.23434e+05 3.07557e+04 -9.26780e+04 Temperature Pressure (bar) Constr. rmsd 3.01225e+02 -4.21169e+01 1.95454e-04 DD step 121394999 load imb.: force 22.3% Step Time Lambda 121395000 2427900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15715e+03 1.19226e+04 1.75242e+01 6.24283e+01 -8.93930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40127e+04 -1.50924e+04 -1.23338e+05 3.07764e+04 -9.25620e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 8.52632e+00 1.95017e-04 DD step 121399999 load imb.: force 21.9% Step Time Lambda 121400000 2428000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96800e+03 1.17359e+04 1.77889e+01 6.98249e+01 -8.92402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34189e+04 -1.48595e+04 -1.22727e+05 3.09246e+04 -9.18024e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 1.25495e+01 2.18359e-04 DD step 121404999 load imb.: force 23.3% Step Time Lambda 121405000 2428100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10008e+03 1.20740e+04 3.19493e+01 6.30607e+01 -8.97224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37987e+04 -1.51716e+04 -1.23424e+05 3.02571e+04 -9.31665e+04 Temperature Pressure (bar) Constr. rmsd 2.96342e+02 -4.52204e+01 1.90097e-04 DD step 121409999 load imb.: force 20.5% Step Time Lambda 121410000 2428200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17189e+03 1.20926e+04 1.80605e+01 5.65971e+01 -8.94561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37671e+04 -1.51327e+04 -1.23017e+05 3.07593e+04 -9.22575e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 -7.72643e+00 2.11816e-04 DD step 121414999 load imb.: force 21.2% Step Time Lambda 121415000 2428300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12696e+03 1.18277e+04 3.46027e+01 4.12248e+01 -8.90789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40292e+04 -1.50174e+04 -1.23095e+05 3.07578e+04 -9.23372e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 -4.28820e+01 1.95955e-04 DD step 121419999 load imb.: force 25.1% Step Time Lambda 121420000 2428400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97044e+03 1.19686e+04 2.05415e+01 8.51914e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40337e+04 -1.51448e+04 -1.23421e+05 3.07056e+04 -9.27154e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 2.25466e+01 1.98782e-04 DD step 121424999 load imb.: force 27.8% Step Time Lambda 121425000 2428500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92509e+03 1.20328e+04 1.31435e+01 3.72189e+01 -8.95486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.51752e+04 -1.23682e+05 3.06972e+04 -9.29851e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -6.64122e+01 2.00293e-04 DD step 121429999 load imb.: force 25.0% Step Time Lambda 121430000 2428600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98684e+03 1.18692e+04 1.05028e+01 5.59916e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.49679e+04 -1.23478e+05 3.08112e+04 -9.26666e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 1.00467e+01 1.99300e-04 DD step 121434999 load imb.: force 21.2% Step Time Lambda 121435000 2428700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79763e+03 1.19009e+04 2.09866e+01 4.93118e+01 -8.88394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39385e+04 -1.49122e+04 -1.22921e+05 3.04144e+04 -9.25067e+04 Temperature Pressure (bar) Constr. rmsd 2.97882e+02 -5.80445e+01 1.85393e-04 DD step 121439999 load imb.: force 24.4% Step Time Lambda 121440000 2428800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94771e+03 1.19811e+04 2.20019e+01 6.84407e+01 -8.89328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37228e+04 -1.50978e+04 -1.22734e+05 3.05417e+04 -9.21924e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 -1.46766e+01 1.99800e-04 DD step 121444999 load imb.: force 21.2% Step Time Lambda 121445000 2428900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06754e+03 1.19277e+04 1.21427e+01 8.11544e+01 -8.94182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40485e+04 -1.50258e+04 -1.23404e+05 3.07277e+04 -9.26762e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 -5.72652e+01 2.00753e-04 DD step 121449999 load imb.: force 24.3% Step Time Lambda 121450000 2429000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03888e+03 1.19785e+04 9.76914e+00 6.91721e+01 -8.89012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40098e+04 -1.50224e+04 -1.22837e+05 3.10184e+04 -9.18187e+04 Temperature Pressure (bar) Constr. rmsd 3.03798e+02 9.35286e+01 2.01505e-04 DD step 121454999 load imb.: force 23.6% Step Time Lambda 121455000 2429100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15159e+03 1.18736e+04 2.27458e+01 4.24021e+01 -8.89143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32356e+04 -1.49513e+04 -1.22011e+05 3.05505e+04 -9.14603e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 1.94094e+01 1.90046e-04 DD step 121459999 load imb.: force 22.1% Step Time Lambda 121460000 2429200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18406e+03 1.18533e+04 2.04897e+01 5.90562e+01 -8.93658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40336e+04 -1.51087e+04 -1.23391e+05 3.05256e+04 -9.28657e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 -2.01213e+01 1.94300e-04 DD step 121464999 load imb.: force 21.0% Step Time Lambda 121465000 2429300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14135e+03 1.22609e+04 2.30182e+01 5.70584e+01 -8.96120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41924e+04 -1.52091e+04 -1.23531e+05 3.07460e+04 -9.27850e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 -3.27615e+00 1.92324e-04 DD step 121469999 load imb.: force 23.7% Step Time Lambda 121470000 2429400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81270e+03 1.19300e+04 2.42408e+01 6.90938e+01 -8.92727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36212e+04 -1.48123e+04 -1.22870e+05 3.05058e+04 -9.23643e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 -4.25470e+01 1.94543e-04 DD step 121474999 load imb.: force 21.7% Step Time Lambda 121475000 2429500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10009e+03 1.19947e+04 1.41939e+01 4.01756e+01 -8.90466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42628e+04 -1.49907e+04 -1.23151e+05 3.09813e+04 -9.21697e+04 Temperature Pressure (bar) Constr. rmsd 3.03434e+02 -4.11871e+01 2.01596e-04 DD step 121479999 load imb.: force 24.0% Step Time Lambda 121480000 2429600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14105e+03 1.17792e+04 2.26777e+01 5.99323e+01 -8.88064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38933e+04 -1.49699e+04 -1.22667e+05 3.07012e+04 -9.19655e+04 Temperature Pressure (bar) Constr. rmsd 3.00691e+02 5.85311e+01 2.05273e-04 DD step 121484999 load imb.: force 22.9% Step Time Lambda 121485000 2429700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10963e+03 1.22546e+04 1.42745e+01 5.42045e+01 -9.02560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42688e+04 -1.52058e+04 -1.24298e+05 3.08045e+04 -9.34934e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -6.47972e+01 1.96355e-04 DD step 121489999 load imb.: force 21.0% Step Time Lambda 121490000 2429800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13992e+03 1.20103e+04 2.83852e+01 7.70846e+01 -8.94065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41084e+04 -1.50151e+04 -1.23274e+05 3.05884e+04 -9.26860e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 1.99473e+01 1.96023e-04 DD step 121494999 load imb.: force 20.7% Step Time Lambda 121495000 2429900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10180e+03 1.19738e+04 1.75661e+01 6.01307e+01 -8.97010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39932e+04 -1.51218e+04 -1.23663e+05 3.10307e+04 -9.26320e+04 Temperature Pressure (bar) Constr. rmsd 3.03918e+02 -9.46115e+01 2.09740e-04 DD step 121499999 load imb.: force 25.6% Step Time Lambda 121500000 2430000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15252e+03 1.18705e+04 2.01602e+01 5.74497e+01 -8.92431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38488e+04 -1.50366e+04 -1.23028e+05 3.05572e+04 -9.24708e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 3.74546e+01 2.08253e-04 DD step 121504999 load imb.: force 28.3% Step Time Lambda 121505000 2430100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81474e+03 1.18292e+04 2.38566e+01 8.96571e+01 -8.93503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41562e+04 -1.49434e+04 -1.23692e+05 3.05898e+04 -9.31026e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 3.74076e+01 1.99298e-04 DD step 121509999 load imb.: force 21.0% Step Time Lambda 121510000 2430200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98750e+03 1.17359e+04 1.66997e+01 4.94917e+01 -8.91268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34611e+04 -1.48645e+04 -1.22663e+05 3.05139e+04 -9.21490e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 2.66473e+01 1.94270e-04 DD step 121514999 load imb.: force 23.2% Step Time Lambda 121515000 2430300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00432e+03 1.18094e+04 1.29844e+01 8.60824e+01 -8.92670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38303e+04 -1.49619e+04 -1.23146e+05 3.05886e+04 -9.25577e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -6.29777e+01 1.87836e-04 DD step 121519999 load imb.: force 22.9% Step Time Lambda 121520000 2430400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12942e+03 1.19960e+04 1.70452e+01 5.94957e+01 -8.88266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39435e+04 -1.49929e+04 -1.22561e+05 3.07086e+04 -9.18524e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -1.15257e+02 1.91713e-04 DD step 121524999 load imb.: force 20.7% Step Time Lambda 121525000 2430500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05089e+03 1.18798e+04 1.59727e+01 6.55381e+01 -8.86986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40403e+04 -1.49555e+04 -1.22682e+05 3.08617e+04 -9.18206e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 3.50347e+01 2.03123e-04 DD step 121529999 load imb.: force 23.5% Step Time Lambda 121530000 2430600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01024e+03 1.19591e+04 4.84334e+00 7.25110e+01 -8.89867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38554e+04 -1.49532e+04 -1.22749e+05 3.07638e+04 -9.19848e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 -6.42856e+01 2.01086e-04 DD step 121534999 load imb.: force 21.3% Step Time Lambda 121535000 2430700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12758e+03 1.18235e+04 1.11760e+01 3.85150e+01 -8.93005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38936e+04 -1.50060e+04 -1.23199e+05 3.07751e+04 -9.24243e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 -9.70759e+01 1.96149e-04 DD step 121539999 load imb.: force 22.0% Step Time Lambda 121540000 2430800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01242e+03 1.19246e+04 1.37044e+01 6.18698e+01 -8.98596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38579e+04 -1.50321e+04 -1.23737e+05 3.07916e+04 -9.29454e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 3.17077e+00 1.99071e-04 DD step 121544999 load imb.: force 22.8% Step Time Lambda 121545000 2430900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95532e+03 1.19785e+04 1.66588e+01 6.25325e+01 -8.94238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36836e+04 -1.49709e+04 -1.23065e+05 3.10762e+04 -9.19891e+04 Temperature Pressure (bar) Constr. rmsd 3.04364e+02 -7.75000e+00 2.10885e-04 DD step 121549999 load imb.: force 23.4% Step Time Lambda 121550000 2431000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03167e+03 1.19662e+04 7.36087e+00 7.04643e+01 -8.93560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41316e+04 -1.50177e+04 -1.23430e+05 3.05691e+04 -9.28605e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 -1.17936e+01 1.93818e-04 DD step 121554999 load imb.: force 20.3% Step Time Lambda 121555000 2431100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97338e+03 1.18529e+04 9.14403e+00 5.15653e+01 -8.93432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36285e+04 -1.49632e+04 -1.23048e+05 3.06177e+04 -9.24302e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 3.52502e+01 1.98161e-04 DD step 121559999 load imb.: force 21.8% Step Time Lambda 121560000 2431200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83360e+03 1.19257e+04 2.03351e+01 5.13211e+01 -8.90383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36294e+04 -1.49020e+04 -1.22739e+05 3.05806e+04 -9.21581e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -7.43657e+01 1.89285e-04 DD step 121564999 load imb.: force 25.8% Step Time Lambda 121565000 2431300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02643e+03 1.19473e+04 8.16657e+00 5.06969e+01 -8.94965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37727e+04 -1.50933e+04 -1.23330e+05 3.07530e+04 -9.25769e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 -3.73606e+01 2.11786e-04 DD step 121569999 load imb.: force 21.5% Step Time Lambda 121570000 2431400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85939e+03 1.19561e+04 1.54805e+01 4.54272e+01 -8.97166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37784e+04 -1.49946e+04 -1.23613e+05 3.08651e+04 -9.27481e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 3.34086e+01 1.93954e-04 DD step 121574999 load imb.: force 24.4% Step Time Lambda 121575000 2431500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95168e+03 1.18091e+04 1.48315e+01 4.34476e+01 -8.92164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39485e+04 -1.51430e+04 -1.23489e+05 3.04188e+04 -9.30702e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 -1.19132e+01 2.08936e-04 DD step 121579999 load imb.: force 24.0% Step Time Lambda 121580000 2431600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00630e+03 1.17793e+04 4.47848e+00 5.49302e+01 -8.95823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34153e+04 -1.49107e+04 -1.23063e+05 3.11113e+04 -9.19520e+04 Temperature Pressure (bar) Constr. rmsd 3.04707e+02 3.89110e+01 1.96933e-04 DD step 121584999 load imb.: force 22.3% Step Time Lambda 121585000 2431700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97509e+03 1.17822e+04 1.49951e+01 4.58829e+01 -8.94428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36199e+04 -1.50725e+04 -1.23317e+05 3.06525e+04 -9.26646e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 1.89342e+01 1.97028e-04 DD step 121589999 load imb.: force 26.0% Step Time Lambda 121590000 2431800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88846e+03 1.19708e+04 1.72034e+01 6.37405e+01 -8.95986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40302e+04 -1.51961e+04 -1.23885e+05 3.04538e+04 -9.34309e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 -8.09842e+01 1.94828e-04 DD step 121594999 load imb.: force 24.1% Step Time Lambda 121595000 2431900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02308e+03 1.16939e+04 2.86041e+01 4.18698e+01 -8.99801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31418e+04 -1.48417e+04 -1.23176e+05 3.09190e+04 -9.22572e+04 Temperature Pressure (bar) Constr. rmsd 3.02824e+02 -8.00524e+01 1.96373e-04 DD step 121599999 load imb.: force 25.1% Step Time Lambda 121600000 2432000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91864e+03 1.20186e+04 1.17411e+01 4.09055e+01 -8.90360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46181e+04 -1.50060e+04 -1.23670e+05 3.03014e+04 -9.33688e+04 Temperature Pressure (bar) Constr. rmsd 2.96775e+02 -9.78565e+01 1.90896e-04 DD step 121604999 load imb.: force 20.6% Step Time Lambda 121605000 2432100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98517e+03 1.18633e+04 7.81762e+00 6.33660e+01 -8.92327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37851e+04 -1.50023e+04 -1.23101e+05 3.06530e+04 -9.24475e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -4.19628e+01 1.96140e-04 DD step 121609999 load imb.: force 22.4% Step Time Lambda 121610000 2432200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00135e+03 1.18349e+04 3.06758e+01 5.35612e+01 -8.96245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40787e+04 -1.49759e+04 -1.23758e+05 3.03100e+04 -9.34485e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 -2.52486e+01 2.04122e-04 DD step 121614999 load imb.: force 20.0% Step Time Lambda 121615000 2432300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14880e+03 1.18273e+04 8.48745e+00 4.73181e+01 -8.91861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39418e+04 -1.50117e+04 -1.23108e+05 3.06404e+04 -9.24673e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 8.21335e+01 1.93103e-04 DD step 121619999 load imb.: force 21.1% Step Time Lambda 121620000 2432400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17862e+03 1.17217e+04 2.15087e+01 5.60642e+01 -8.90006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37063e+04 -1.50193e+04 -1.22748e+05 3.05658e+04 -9.21826e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 6.41447e+01 1.99087e-04 DD step 121624999 load imb.: force 21.6% Step Time Lambda 121625000 2432500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03015e+03 1.19194e+04 2.96438e+01 7.27849e+01 -8.94585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33081e+04 -1.50088e+04 -1.22723e+05 3.11370e+04 -9.15865e+04 Temperature Pressure (bar) Constr. rmsd 3.04959e+02 -4.72891e+01 1.96352e-04 DD step 121629999 load imb.: force 22.1% Step Time Lambda 121630000 2432600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85554e+03 1.18655e+04 1.34765e+01 7.25046e+01 -8.92594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44056e+04 -1.49898e+04 -1.23848e+05 3.08556e+04 -9.29922e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 -1.08304e+01 1.94328e-04 DD step 121634999 load imb.: force 22.3% Step Time Lambda 121635000 2432700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95935e+03 1.18238e+04 1.52529e+01 4.00060e+01 -8.90753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39826e+04 -1.50544e+04 -1.23274e+05 3.09766e+04 -9.22974e+04 Temperature Pressure (bar) Constr. rmsd 3.03388e+02 5.93196e+01 2.02109e-04 DD step 121639999 load imb.: force 26.0% Step Time Lambda 121640000 2432800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01654e+03 1.17134e+04 1.36712e+01 7.19723e+01 -8.94287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38228e+04 -1.49482e+04 -1.23384e+05 3.07005e+04 -9.26836e+04 Temperature Pressure (bar) Constr. rmsd 3.00685e+02 2.55704e+01 2.00072e-04 DD step 121644999 load imb.: force 24.6% Step Time Lambda 121645000 2432900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95866e+03 1.18756e+04 9.42371e+00 5.67282e+01 -8.96466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40464e+04 -1.50943e+04 -1.23887e+05 3.00567e+04 -9.38302e+04 Temperature Pressure (bar) Constr. rmsd 2.94378e+02 -6.66946e+01 1.85644e-04 DD step 121649999 load imb.: force 27.5% Step Time Lambda 121650000 2433000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19682e+03 1.19998e+04 2.95982e+01 1.04136e+02 -8.92660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39765e+04 -1.52258e+04 -1.23138e+05 3.10096e+04 -9.21283e+04 Temperature Pressure (bar) Constr. rmsd 3.03711e+02 2.71597e+01 1.90720e-04 DD step 121654999 load imb.: force 21.9% Step Time Lambda 121655000 2433100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21523e+03 1.19263e+04 1.40407e+01 7.71388e+01 -8.91679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45083e+04 -1.51885e+04 -1.23632e+05 3.11797e+04 -9.24523e+04 Temperature Pressure (bar) Constr. rmsd 3.05377e+02 4.27612e+01 2.05840e-04 DD step 121659999 load imb.: force 26.5% Step Time Lambda 121660000 2433200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90737e+03 1.17119e+04 1.30121e+01 7.39189e+01 -8.90900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38266e+04 -1.49066e+04 -1.23117e+05 3.09349e+04 -9.21820e+04 Temperature Pressure (bar) Constr. rmsd 3.02980e+02 1.21397e+01 1.93288e-04 DD step 121664999 load imb.: force 24.6% Step Time Lambda 121665000 2433300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04929e+03 1.19812e+04 1.47159e+01 6.63006e+01 -8.92059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43711e+04 -1.51031e+04 -1.23569e+05 3.06973e+04 -9.28713e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 6.97274e+01 1.94354e-04 DD step 121669999 load imb.: force 23.5% Step Time Lambda 121670000 2433400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81577e+03 1.19187e+04 2.44743e+01 7.12144e+01 -8.90205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42010e+04 -1.49802e+04 -1.23372e+05 3.07542e+04 -9.26174e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 5.56976e+01 1.98956e-04 DD step 121674999 load imb.: force 20.6% Step Time Lambda 121675000 2433500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90125e+03 1.18777e+04 8.50939e+00 6.11838e+01 -8.91801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40602e+04 -1.48914e+04 -1.23283e+05 3.11595e+04 -9.21236e+04 Temperature Pressure (bar) Constr. rmsd 3.05180e+02 -1.01218e+02 1.97173e-04 DD step 121679999 load imb.: force 22.6% Step Time Lambda 121680000 2433600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04869e+03 1.19646e+04 2.26860e+01 5.79551e+01 -8.89927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40692e+04 -1.50582e+04 -1.23026e+05 3.10487e+04 -9.19775e+04 Temperature Pressure (bar) Constr. rmsd 3.04095e+02 8.01679e+01 1.93621e-04 DD step 121684999 load imb.: force 24.2% Step Time Lambda 121685000 2433700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99580e+03 1.18576e+04 2.30306e+01 7.59584e+01 -8.89070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45649e+04 -1.50266e+04 -1.23546e+05 3.08532e+04 -9.26929e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 -4.76713e+01 1.99240e-04 DD step 121689999 load imb.: force 22.6% Step Time Lambda 121690000 2433800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94378e+03 1.19094e+04 1.43980e+01 6.07995e+01 -8.92844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42283e+04 -1.49682e+04 -1.23553e+05 3.05878e+04 -9.29649e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 -3.08851e+00 2.01371e-04 DD step 121694999 load imb.: force 24.3% Step Time Lambda 121695000 2433900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93006e+03 1.18900e+04 4.82175e+00 6.30559e+01 -8.97734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38214e+04 -1.49455e+04 -1.23652e+05 3.04200e+04 -9.32323e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 -1.02799e+01 1.91430e-04 DD step 121699999 load imb.: force 25.3% Step Time Lambda 121700000 2434000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00118e+03 1.17788e+04 1.80850e+01 5.78613e+01 -8.92987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37232e+04 -1.49410e+04 -1.23107e+05 3.08781e+04 -9.22288e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 1.25599e+01 2.08875e-04 DD step 121704999 load imb.: force 24.2% Step Time Lambda 121705000 2434100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06426e+03 1.18524e+04 1.16933e+01 4.74100e+01 -8.94713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42146e+04 -1.50509e+04 -1.23761e+05 3.07462e+04 -9.30148e+04 Temperature Pressure (bar) Constr. rmsd 3.01132e+02 5.13744e+01 1.96680e-04 DD step 121709999 load imb.: force 20.8% Step Time Lambda 121710000 2434200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88212e+03 1.18142e+04 1.10694e+01 5.53835e+01 -8.96627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33977e+04 -1.49193e+04 -1.23217e+05 3.07667e+04 -9.24501e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 5.34743e+01 1.96107e-04 DD step 121714999 load imb.: force 22.5% Step Time Lambda 121715000 2434300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25294e+03 1.18701e+04 1.90138e+01 4.33930e+01 -8.99820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43206e+04 -1.50929e+04 -1.24210e+05 3.13134e+04 -9.28967e+04 Temperature Pressure (bar) Constr. rmsd 3.06686e+02 -6.78391e+00 2.11321e-04 DD step 121719999 load imb.: force 26.1% Step Time Lambda 121720000 2434400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15054e+03 1.18065e+04 2.09392e+01 7.50523e+01 -8.94637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39067e+04 -1.49725e+04 -1.23290e+05 3.09832e+04 -9.23067e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 1.41386e+01 1.95472e-04 DD step 121724999 load imb.: force 27.2% Step Time Lambda 121725000 2434500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12172e+03 1.18337e+04 1.78856e+01 6.97711e+01 -8.90160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38437e+04 -1.49393e+04 -1.22756e+05 3.10408e+04 -9.17152e+04 Temperature Pressure (bar) Constr. rmsd 3.04017e+02 -1.70505e+00 2.02797e-04 DD step 121729999 load imb.: force 22.9% Step Time Lambda 121730000 2434600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98744e+03 1.18588e+04 1.27940e+01 7.37789e+01 -8.92322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38890e+04 -1.50143e+04 -1.23203e+05 3.04188e+04 -9.27839e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 -6.11366e+01 2.02131e-04 DD step 121734999 load imb.: force 24.7% Step Time Lambda 121735000 2434700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11624e+03 1.20190e+04 2.16069e+01 6.51483e+01 -8.89925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46395e+04 -1.52304e+04 -1.23640e+05 3.08524e+04 -9.27879e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 5.23154e+01 2.01945e-04 DD step 121739999 load imb.: force 24.8% Step Time Lambda 121740000 2434800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20791e+03 1.19670e+04 1.46779e+01 5.42053e+01 -8.91197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41098e+04 -1.50394e+04 -1.23025e+05 3.10256e+04 -9.19996e+04 Temperature Pressure (bar) Constr. rmsd 3.03868e+02 6.04501e+01 1.98670e-04 DD step 121744999 load imb.: force 24.7% Step Time Lambda 121745000 2434900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95893e+03 1.19283e+04 2.53227e+01 7.57585e+01 -8.92998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35730e+04 -1.50246e+04 -1.22909e+05 3.02966e+04 -9.26124e+04 Temperature Pressure (bar) Constr. rmsd 2.96729e+02 3.11432e+01 1.98298e-04 DD step 121749999 load imb.: force 26.4% Step Time Lambda 121750000 2435000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24614e+03 1.20409e+04 1.56917e+01 4.40126e+01 -8.91175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46654e+04 -1.52607e+04 -1.23697e+05 3.06844e+04 -9.30125e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 -6.36492e+01 1.97131e-04 DD step 121754999 load imb.: force 21.8% Step Time Lambda 121755000 2435100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09646e+03 1.17071e+04 1.36511e+01 6.36337e+01 -8.94657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36431e+04 -1.48682e+04 -1.23096e+05 3.01572e+04 -9.29390e+04 Temperature Pressure (bar) Constr. rmsd 2.95362e+02 1.16695e+01 1.91228e-04 DD step 121759999 load imb.: force 23.9% Step Time Lambda 121760000 2435200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94444e+03 1.18602e+04 1.52890e+01 6.09272e+01 -8.97922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.25970e+04 -1.48362e+04 -1.22345e+05 3.03682e+04 -9.19763e+04 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 -1.19437e+02 2.03255e-04 DD step 121764999 load imb.: force 24.3% Step Time Lambda 121765000 2435300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97103e+03 1.20081e+04 1.26357e+01 5.93957e+01 -8.88962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44110e+04 -1.49895e+04 -1.23246e+05 3.04499e+04 -9.27956e+04 Temperature Pressure (bar) Constr. rmsd 2.98230e+02 1.12104e+01 1.85851e-04 Writing checkpoint, step 121768720 at Sat Apr 4 19:54:02 2015 DD step 121769999 load imb.: force 21.9% Step Time Lambda 121770000 2435400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80292e+03 1.17640e+04 2.18611e+01 3.96865e+01 -8.98156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29923e+04 -1.47421e+04 -1.22921e+05 3.02759e+04 -9.26455e+04 Temperature Pressure (bar) Constr. rmsd 2.96526e+02 -3.79676e+01 1.92447e-04 DD step 121774999 load imb.: force 22.8% Step Time Lambda 121775000 2435500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01028e+03 1.18226e+04 2.84434e+01 5.09530e+01 -8.91145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33681e+04 -1.49038e+04 -1.22474e+05 3.08110e+04 -9.16630e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -3.81253e+01 1.94068e-04 DD step 121779999 load imb.: force 25.6% Step Time Lambda 121780000 2435600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13282e+03 1.18864e+04 2.51354e+01 4.04126e+01 -8.99296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37793e+04 -1.50192e+04 -1.23643e+05 3.04554e+04 -9.31879e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 5.13700e+00 1.92008e-04 DD step 121784999 load imb.: force 24.3% Step Time Lambda 121785000 2435700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07189e+03 1.20094e+04 1.77236e+01 6.08926e+01 -8.97695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43176e+04 -1.52473e+04 -1.24174e+05 3.05615e+04 -9.36130e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 -1.27349e+01 2.01212e-04 DD step 121789999 load imb.: force 25.9% Step Time Lambda 121790000 2435800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07969e+03 1.20401e+04 2.10684e+01 6.03227e+01 -8.92457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37118e+04 -1.49885e+04 -1.22745e+05 3.02062e+04 -9.25386e+04 Temperature Pressure (bar) Constr. rmsd 2.95843e+02 3.94172e+00 2.01423e-04 DD step 121794999 load imb.: force 25.0% Step Time Lambda 121795000 2435900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96468e+03 1.18574e+04 1.59947e+01 4.94420e+01 -8.90917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37899e+04 -1.50009e+04 -1.22995e+05 3.07530e+04 -9.22419e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 -1.19713e+02 1.96396e-04 DD step 121799999 load imb.: force 24.7% Step Time Lambda 121800000 2436000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12428e+03 1.20665e+04 8.45480e+00 4.92179e+01 -8.96269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36663e+04 -1.50756e+04 -1.23120e+05 3.01300e+04 -9.29904e+04 Temperature Pressure (bar) Constr. rmsd 2.95097e+02 -5.15198e+01 1.93784e-04 DD step 121804999 load imb.: force 27.9% Step Time Lambda 121805000 2436100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13617e+03 1.18034e+04 1.21048e+01 3.50043e+01 -8.91458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36718e+04 -1.48946e+04 -1.22725e+05 3.07729e+04 -9.19526e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 9.84003e+01 1.93215e-04 DD step 121809999 load imb.: force 20.8% Step Time Lambda 121810000 2436200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11873e+03 1.19625e+04 2.99928e+01 3.75283e+01 -8.91063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40559e+04 -1.51798e+04 -1.23193e+05 3.03054e+04 -9.28878e+04 Temperature Pressure (bar) Constr. rmsd 2.96814e+02 -4.61002e+01 1.87245e-04 DD step 121814999 load imb.: force 23.6% Step Time Lambda 121815000 2436300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97800e+03 1.20310e+04 2.06731e+01 7.24518e+01 -8.89653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42059e+04 -1.50821e+04 -1.23151e+05 3.09371e+04 -9.22140e+04 Temperature Pressure (bar) Constr. rmsd 3.03002e+02 1.18415e+02 1.95721e-04 DD step 121819999 load imb.: force 21.6% Step Time Lambda 121820000 2436400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20785e+03 1.19247e+04 2.03964e+01 5.72340e+01 -8.92539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43502e+04 -1.51718e+04 -1.23566e+05 3.04138e+04 -9.31519e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 7.75924e+01 1.99531e-04 DD step 121824999 load imb.: force 19.6% Step Time Lambda 121825000 2436500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10919e+03 1.18944e+04 2.49815e+01 7.51706e+01 -8.99514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.51734e+04 -1.24108e+05 3.04092e+04 -9.36983e+04 Temperature Pressure (bar) Constr. rmsd 2.97831e+02 3.67284e+01 2.08265e-04 DD step 121829999 load imb.: force 27.2% Step Time Lambda 121830000 2436600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20217e+03 1.19188e+04 1.32788e+01 9.13896e+01 -8.96254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41730e+04 -1.50543e+04 -1.23627e+05 3.09362e+04 -9.26909e+04 Temperature Pressure (bar) Constr. rmsd 3.02992e+02 -3.61596e+01 1.93125e-04 DD step 121834999 load imb.: force 22.4% Step Time Lambda 121835000 2436700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22285e+03 1.19894e+04 8.60573e+00 6.98009e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41076e+04 -1.50842e+04 -1.23137e+05 3.04876e+04 -9.26492e+04 Temperature Pressure (bar) Constr. rmsd 2.98599e+02 6.01929e+01 2.03544e-04 DD step 121839999 load imb.: force 23.6% Step Time Lambda 121840000 2436800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96978e+03 1.20085e+04 3.26580e+01 5.72971e+01 -8.91857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40890e+04 -1.50221e+04 -1.23229e+05 3.06318e+04 -9.25968e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -9.21906e+00 2.04001e-04 DD step 121844999 load imb.: force 21.9% Step Time Lambda 121845000 2436900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97710e+03 1.18735e+04 1.18913e+01 5.00564e+01 -8.94243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36315e+04 -1.48523e+04 -1.22996e+05 3.03432e+04 -9.26523e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 5.49333e+01 1.97862e-04 DD step 121849999 load imb.: force 21.9% Step Time Lambda 121850000 2437000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19279e+03 1.18216e+04 1.63639e+01 8.15500e+01 -8.95153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37691e+04 -1.51033e+04 -1.23275e+05 3.06831e+04 -9.25923e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 5.82006e+00 2.06424e-04 DD step 121854999 load imb.: force 24.1% Step Time Lambda 121855000 2437100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92941e+03 1.17349e+04 1.04172e+01 6.45020e+01 -8.93095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37257e+04 -1.49186e+04 -1.23215e+05 3.05257e+04 -9.26888e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 1.34576e+01 2.07215e-04 DD step 121859999 load imb.: force 21.5% Step Time Lambda 121860000 2437200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24183e+03 1.19424e+04 2.26398e+01 3.27424e+01 -8.95321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44863e+04 -1.51219e+04 -1.23901e+05 3.01395e+04 -9.37611e+04 Temperature Pressure (bar) Constr. rmsd 2.95189e+02 1.50189e+01 1.80049e-04 DD step 121864999 load imb.: force 23.1% Step Time Lambda 121865000 2437300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93137e+03 1.18065e+04 8.50561e+00 5.49241e+01 -8.87681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41469e+04 -1.49162e+04 -1.23030e+05 3.09637e+04 -9.20662e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 -7.23231e+01 1.89811e-04 DD step 121869999 load imb.: force 23.1% Step Time Lambda 121870000 2437400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17052e+03 1.17070e+04 1.56854e+01 6.34561e+01 -8.93494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35069e+04 -1.50196e+04 -1.22919e+05 3.03269e+04 -9.25923e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 -4.97020e+01 1.97549e-04 DD step 121874999 load imb.: force 21.2% Step Time Lambda 121875000 2437500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04864e+03 1.20383e+04 6.29324e+00 5.70113e+01 -8.96994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41111e+04 -1.51346e+04 -1.23795e+05 3.03919e+04 -9.34030e+04 Temperature Pressure (bar) Constr. rmsd 2.97661e+02 9.51005e+01 1.90685e-04 DD step 121879999 load imb.: force 23.4% Step Time Lambda 121880000 2437600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84818e+03 1.18924e+04 1.37318e+01 6.08672e+01 -8.90847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43203e+04 -1.50132e+04 -1.23603e+05 3.06816e+04 -9.29214e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 2.63545e+01 1.96866e-04 DD step 121884999 load imb.: force 22.8% Step Time Lambda 121885000 2437700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04824e+03 1.18853e+04 1.69403e+01 5.08744e+01 -8.96293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40389e+04 -1.50497e+04 -1.23717e+05 3.10307e+04 -9.26859e+04 Temperature Pressure (bar) Constr. rmsd 3.03918e+02 -3.09664e+00 2.03104e-04 DD step 121889999 load imb.: force 22.7% Step Time Lambda 121890000 2437800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07908e+03 1.18940e+04 1.21593e+01 5.76077e+01 -8.92516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39340e+04 -1.51924e+04 -1.23335e+05 3.07511e+04 -9.25841e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -2.28880e+01 1.98814e-04 DD step 121894999 load imb.: force 22.4% Step Time Lambda 121895000 2437900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91876e+03 1.19878e+04 7.81413e+00 5.67698e+01 -8.88338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43421e+04 -1.50773e+04 -1.23282e+05 3.10942e+04 -9.21879e+04 Temperature Pressure (bar) Constr. rmsd 3.04540e+02 -1.22779e+00 1.95453e-04 DD step 121899999 load imb.: force 22.1% Step Time Lambda 121900000 2438000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12922e+03 1.16427e+04 1.08602e+01 6.13200e+01 -8.94618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36709e+04 -1.48385e+04 -1.23127e+05 3.02778e+04 -9.28493e+04 Temperature Pressure (bar) Constr. rmsd 2.96544e+02 -7.76764e+01 1.86522e-04 DD step 121904999 load imb.: force 23.7% Step Time Lambda 121905000 2438100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06449e+03 1.19791e+04 7.08335e+00 9.53195e+01 -8.93784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43310e+04 -1.49971e+04 -1.23560e+05 3.08249e+04 -9.27355e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 5.57349e+01 1.96640e-04 DD step 121909999 load imb.: force 21.8% Step Time Lambda 121910000 2438200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04566e+03 1.18719e+04 1.92001e+01 8.57635e+01 -8.94002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42174e+04 -1.50404e+04 -1.23635e+05 3.06723e+04 -9.29632e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 -7.76419e+01 1.88989e-04 DD step 121914999 load imb.: force 24.0% Step Time Lambda 121915000 2438300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91845e+03 1.19016e+04 1.72982e+01 6.56917e+01 -8.95590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40979e+04 -1.49629e+04 -1.23717e+05 3.06265e+04 -9.30903e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 -7.74961e+00 1.94720e-04 DD step 121919999 load imb.: force 25.9% Step Time Lambda 121920000 2438400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02765e+03 1.17488e+04 1.47114e+01 8.03358e+01 -8.90605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34919e+04 -1.49247e+04 -1.22606e+05 3.04778e+04 -9.21277e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 -5.62318e+01 1.98697e-04 DD step 121924999 load imb.: force 21.2% Step Time Lambda 121925000 2438500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15746e+03 1.18618e+04 2.27416e+01 4.41352e+01 -8.96039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36822e+04 -1.50472e+04 -1.23247e+05 3.05061e+04 -9.27410e+04 Temperature Pressure (bar) Constr. rmsd 2.98780e+02 -4.44095e+01 2.00486e-04 DD step 121929999 load imb.: force 23.7% Step Time Lambda 121930000 2438600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77896e+03 1.17990e+04 1.40549e+01 3.79439e+01 -8.95833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34158e+04 -1.48959e+04 -1.23265e+05 3.02156e+04 -9.30495e+04 Temperature Pressure (bar) Constr. rmsd 2.95935e+02 -5.21368e+01 2.01889e-04 DD step 121934999 load imb.: force 20.2% Step Time Lambda 121935000 2438700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91775e+03 1.18699e+04 9.62868e+00 3.88904e+01 -8.94354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36362e+04 -1.49519e+04 -1.23187e+05 3.05847e+04 -9.26026e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -2.13848e+01 2.02744e-04 DD step 121939999 load imb.: force 22.6% Step Time Lambda 121940000 2438800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02809e+03 1.19071e+04 2.41907e+01 6.11209e+01 -8.94911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34792e+04 -1.49032e+04 -1.22853e+05 3.08899e+04 -9.19630e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 -5.35144e+01 1.97050e-04 DD step 121944999 load imb.: force 22.2% Step Time Lambda 121945000 2438900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13965e+03 1.17857e+04 1.20642e+01 5.92436e+01 -8.93725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37350e+04 -1.49499e+04 -1.23061e+05 3.06235e+04 -9.24373e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 -3.95504e+01 2.04682e-04 DD step 121949999 load imb.: force 26.4% Step Time Lambda 121950000 2439000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17807e+03 1.18510e+04 1.19898e+01 5.27924e+01 -8.91669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43360e+04 -1.51542e+04 -1.23563e+05 3.06999e+04 -9.28633e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 -1.05166e+01 1.95681e-04 DD step 121954999 load imb.: force 24.0% Step Time Lambda 121955000 2439100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09031e+03 1.16776e+04 1.56358e+01 4.51348e+01 -8.94654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39073e+04 -1.49240e+04 -1.23468e+05 3.08751e+04 -9.25929e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 -6.89966e+01 1.91677e-04 DD step 121959999 load imb.: force 23.0% Step Time Lambda 121960000 2439200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04694e+03 1.18449e+04 8.83051e+00 6.03777e+01 -8.97178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33710e+04 -1.50459e+04 -1.23174e+05 3.02759e+04 -9.28978e+04 Temperature Pressure (bar) Constr. rmsd 2.96525e+02 2.83620e+01 1.96957e-04 DD step 121964999 load imb.: force 21.3% Step Time Lambda 121965000 2439300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32992e+03 1.18044e+04 1.46970e+01 7.71961e+01 -8.89448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44136e+04 -1.50828e+04 -1.23215e+05 3.04705e+04 -9.27445e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 9.08718e+01 1.90857e-04 DD step 121969999 load imb.: force 20.4% Step Time Lambda 121970000 2439400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92371e+03 1.18871e+04 1.72936e+01 6.41225e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38243e+04 -1.49246e+04 -1.23214e+05 3.04253e+04 -9.27892e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -2.79751e+01 2.10789e-04 DD step 121974999 load imb.: force 22.6% Step Time Lambda 121975000 2439500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01098e+03 1.17384e+04 1.98142e+01 5.55375e+01 -8.91545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35209e+04 -1.49525e+04 -1.22803e+05 3.08160e+04 -9.19872e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 1.89812e+00 1.99188e-04 DD step 121979999 load imb.: force 24.3% Step Time Lambda 121980000 2439600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78090e+03 1.21107e+04 3.76489e+01 6.86545e+01 -8.86345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49620e+04 -1.51112e+04 -1.23710e+05 3.12290e+04 -9.24807e+04 Temperature Pressure (bar) Constr. rmsd 3.05861e+02 4.60409e+01 2.06935e-04 DD step 121984999 load imb.: force 22.5% Step Time Lambda 121985000 2439700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04346e+03 1.18637e+04 2.14661e+01 5.39111e+01 -8.93266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40235e+04 -1.49257e+04 -1.23293e+05 3.09090e+04 -9.23843e+04 Temperature Pressure (bar) Constr. rmsd 3.02726e+02 -2.93518e+01 1.96548e-04 DD step 121989999 load imb.: force 22.9% Step Time Lambda 121990000 2439800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05128e+03 1.19078e+04 1.93418e+01 3.67006e+01 -8.93975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35156e+04 -1.50115e+04 -1.22909e+05 3.05556e+04 -9.23539e+04 Temperature Pressure (bar) Constr. rmsd 2.99265e+02 -2.61250e+01 2.00595e-04 DD step 121994999 load imb.: force 23.3% Step Time Lambda 121995000 2439900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10061e+03 1.18796e+04 1.27670e+01 4.56324e+01 -8.92060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42322e+04 -1.50130e+04 -1.23413e+05 3.06775e+04 -9.27352e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 3.55910e+01 1.93223e-04 DD step 121999999 load imb.: force 21.1% Step Time Lambda 122000000 2440000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15134e+03 1.17670e+04 1.08713e+01 6.67859e+01 -8.93650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37362e+04 -1.50551e+04 -1.23160e+05 3.06021e+04 -9.25582e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 2.88991e+01 1.97425e-04 DD step 122004999 load imb.: force 23.9% Step Time Lambda 122005000 2440100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88661e+03 1.19143e+04 2.34125e+01 6.30545e+01 -8.92591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38328e+04 -1.48256e+04 -1.23030e+05 3.02528e+04 -9.27773e+04 Temperature Pressure (bar) Constr. rmsd 2.96299e+02 -2.38687e+01 1.98795e-04 DD step 122009999 load imb.: force 20.1% Step Time Lambda 122010000 2440200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08235e+03 1.18863e+04 2.42530e+01 6.22189e+01 -8.95997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35842e+04 -1.49879e+04 -1.23117e+05 3.06890e+04 -9.24277e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -4.72544e+01 1.91698e-04 DD step 122014999 load imb.: force 24.8% Step Time Lambda 122015000 2440300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20425e+03 1.18166e+04 1.86621e+01 5.41483e+01 -8.94894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39849e+04 -1.50474e+04 -1.23428e+05 3.08040e+04 -9.26242e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 2.11042e+01 2.07970e-04 DD step 122019999 load imb.: force 25.5% Step Time Lambda 122020000 2440400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88208e+03 1.17808e+04 2.57852e+01 7.41383e+01 -8.90385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36527e+04 -1.50070e+04 -1.22935e+05 3.09200e+04 -9.20153e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 -1.08239e+02 2.01242e-04 DD step 122024999 load imb.: force 26.0% Step Time Lambda 122025000 2440500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94352e+03 1.19424e+04 2.56507e+01 6.82401e+01 -8.88642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49082e+04 -1.50229e+04 -1.23816e+05 3.03887e+04 -9.34269e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 5.45080e+01 1.90055e-04 DD step 122029999 load imb.: force 22.3% Step Time Lambda 122030000 2440600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22414e+03 1.22505e+04 1.88570e+01 6.41162e+01 -8.93067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51139e+04 -1.53306e+04 -1.24193e+05 3.06588e+04 -9.35347e+04 Temperature Pressure (bar) Constr. rmsd 3.00275e+02 -7.28323e+00 1.89281e-04 DD step 122034999 load imb.: force 19.5% Step Time Lambda 122035000 2440700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05272e+03 1.18109e+04 1.22617e+01 6.52850e+01 -8.85620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38351e+04 -1.49458e+04 -1.22402e+05 3.06856e+04 -9.17161e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 -7.75786e+01 1.93603e-04 DD step 122039999 load imb.: force 23.2% Step Time Lambda 122040000 2440800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06863e+03 1.18867e+04 1.29311e+01 7.28992e+01 -8.95122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37260e+04 -1.50442e+04 -1.23241e+05 3.08759e+04 -9.23654e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 3.66003e+01 1.95673e-04 DD step 122044999 load imb.: force 25.0% Step Time Lambda 122045000 2440900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13158e+03 1.16686e+04 1.26969e+01 4.45515e+01 -8.96619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35506e+04 -1.49752e+04 -1.23330e+05 3.04514e+04 -9.28788e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 2.42599e+01 1.93888e-04 DD step 122049999 load imb.: force 25.5% Step Time Lambda 122050000 2441000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06269e+03 1.18658e+04 1.25585e+01 6.56126e+01 -8.92687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39905e+04 -1.50179e+04 -1.23270e+05 3.07993e+04 -9.24712e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 6.80424e+01 2.05417e-04 DD step 122054999 load imb.: force 26.0% Step Time Lambda 122055000 2441100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08714e+03 1.19387e+04 3.27990e+01 8.09789e+01 -8.92359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44391e+04 -1.51371e+04 -1.23673e+05 3.10147e+04 -9.26579e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 -6.79547e+01 2.02052e-04 DD step 122059999 load imb.: force 22.8% Step Time Lambda 122060000 2441200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02070e+03 1.16366e+04 1.41589e+01 6.55406e+01 -8.93779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33231e+04 -1.49324e+04 -1.22896e+05 3.07576e+04 -9.21387e+04 Temperature Pressure (bar) Constr. rmsd 3.01243e+02 -4.90465e+01 2.06994e-04 DD step 122064999 load imb.: force 22.6% Step Time Lambda 122065000 2441300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14419e+03 1.18373e+04 2.51047e+01 6.19024e+01 -8.92357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41349e+04 -1.50733e+04 -1.23375e+05 3.06238e+04 -9.27516e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 1.84732e+01 1.90874e-04 DD step 122069999 load imb.: force 22.6% Step Time Lambda 122070000 2441400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17456e+03 1.17136e+04 1.24803e+01 6.02659e+01 -8.94085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40139e+04 -1.50366e+04 -1.23498e+05 3.03331e+04 -9.31650e+04 Temperature Pressure (bar) Constr. rmsd 2.97086e+02 5.28556e+01 1.92412e-04 DD step 122074999 load imb.: force 23.4% Step Time Lambda 122075000 2441500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94715e+03 1.16199e+04 1.88412e+01 4.41800e+01 -8.95170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38845e+04 -1.48898e+04 -1.23661e+05 3.06355e+04 -9.30258e+04 Temperature Pressure (bar) Constr. rmsd 3.00047e+02 7.59252e+01 1.90442e-04 DD step 122079999 load imb.: force 21.5% Step Time Lambda 122080000 2441600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08262e+03 1.18198e+04 1.50646e+01 5.91982e+01 -8.97096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40068e+04 -1.49378e+04 -1.23677e+05 3.03350e+04 -9.33425e+04 Temperature Pressure (bar) Constr. rmsd 2.97104e+02 2.70107e+01 1.92339e-04 DD step 122084999 load imb.: force 21.7% Step Time Lambda 122085000 2441700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93333e+03 1.18141e+04 3.80521e+01 6.43873e+01 -8.96176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36388e+04 -1.49451e+04 -1.23352e+05 3.09901e+04 -9.23615e+04 Temperature Pressure (bar) Constr. rmsd 3.03521e+02 7.92859e+01 1.97426e-04 DD step 122089999 load imb.: force 24.1% Step Time Lambda 122090000 2441800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04977e+03 1.20265e+04 1.34435e+01 5.54327e+01 -8.97318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34039e+04 -1.49201e+04 -1.22911e+05 3.05373e+04 -9.23734e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 -3.97401e+01 2.01396e-04 DD step 122094999 load imb.: force 26.6% Step Time Lambda 122095000 2441900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22197e+03 1.21070e+04 2.76803e+01 6.04621e+01 -8.87751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44101e+04 -1.52198e+04 -1.22988e+05 3.06211e+04 -9.23668e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 4.71806e+01 2.05074e-04 DD step 122099999 load imb.: force 22.8% Step Time Lambda 122100000 2442000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06564e+03 1.21165e+04 1.40076e+01 5.48543e+01 -8.89285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43041e+04 -1.50600e+04 -1.23042e+05 3.06435e+04 -9.23980e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 -8.71058e+00 1.93056e-04 DD step 122104999 load imb.: force 22.9% Step Time Lambda 122105000 2442100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00064e+03 1.19046e+04 2.64625e+01 5.58325e+01 -8.94539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31866e+04 -1.50020e+04 -1.22655e+05 3.06225e+04 -9.20325e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 -3.72268e+01 1.97224e-04 DD step 122109999 load imb.: force 23.0% Step Time Lambda 122110000 2442200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83002e+03 1.17110e+04 3.43146e+01 4.58913e+01 -8.91708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33180e+04 -1.48663e+04 -1.22734e+05 3.02775e+04 -9.24564e+04 Temperature Pressure (bar) Constr. rmsd 2.96541e+02 -3.51474e+01 2.04063e-04 DD step 122114999 load imb.: force 25.9% Step Time Lambda 122115000 2442300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04329e+03 1.16864e+04 2.22808e+01 6.11387e+01 -8.93051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38249e+04 -1.49345e+04 -1.23252e+05 3.05867e+04 -9.26648e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 5.54395e+01 1.90337e-04 DD step 122119999 load imb.: force 26.6% Step Time Lambda 122120000 2442400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91123e+03 1.18180e+04 1.95647e+01 6.48836e+01 -8.92816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39212e+04 -1.49661e+04 -1.23355e+05 3.04602e+04 -9.28951e+04 Temperature Pressure (bar) Constr. rmsd 2.98330e+02 4.48832e+01 1.83665e-04 DD step 122124999 load imb.: force 25.8% Step Time Lambda 122125000 2442500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93712e+03 1.19026e+04 1.54729e+01 6.38921e+01 -8.87649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38904e+04 -1.49263e+04 -1.22662e+05 3.05138e+04 -9.21487e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -2.89899e+01 1.89312e-04 DD step 122129999 load imb.: force 21.7% Step Time Lambda 122130000 2442600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99377e+03 1.20322e+04 1.80298e+01 6.97707e+01 -8.92788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43390e+04 -1.50949e+04 -1.23599e+05 2.98954e+04 -9.37035e+04 Temperature Pressure (bar) Constr. rmsd 2.92799e+02 1.29981e+02 2.01315e-04 DD step 122134999 load imb.: force 24.2% Step Time Lambda 122135000 2442700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18562e+03 1.18840e+04 1.30726e+01 4.78433e+01 -8.94762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.52203e+04 -1.23982e+05 3.06895e+04 -9.32921e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 6.31058e+01 1.88407e-04 DD step 122139999 load imb.: force 20.8% Step Time Lambda 122140000 2442800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13277e+03 1.17350e+04 1.77706e+01 6.44761e+01 -8.94239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30932e+04 -1.49166e+04 -1.22484e+05 3.04219e+04 -9.20618e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 4.13011e+01 1.92882e-04 DD step 122144999 load imb.: force 21.3% Step Time Lambda 122145000 2442900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99254e+03 1.18310e+04 1.50212e+01 5.43959e+01 -8.91738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37855e+04 -1.49235e+04 -1.22990e+05 3.04116e+04 -9.25782e+04 Temperature Pressure (bar) Constr. rmsd 2.97854e+02 -3.76879e+01 1.99363e-04 DD step 122149999 load imb.: force 21.9% Step Time Lambda 122150000 2443000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94849e+03 1.16095e+04 7.87351e+00 5.10507e+01 -9.00202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27295e+04 -1.46862e+04 -1.22819e+05 3.06543e+04 -9.21648e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -9.10863e+01 2.03105e-04 DD step 122154999 load imb.: force 23.6% Step Time Lambda 122155000 2443100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18815e+03 1.17220e+04 1.39181e+01 5.79696e+01 -8.93425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37742e+04 -1.50594e+04 -1.23194e+05 3.04510e+04 -9.27431e+04 Temperature Pressure (bar) Constr. rmsd 2.98241e+02 -6.31694e+01 1.97444e-04 DD step 122159999 load imb.: force 21.2% Step Time Lambda 122160000 2443200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97230e+03 1.16598e+04 2.57678e+01 6.09461e+01 -8.86099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34565e+04 -1.49559e+04 -1.22304e+05 3.07959e+04 -9.15077e+04 Temperature Pressure (bar) Constr. rmsd 3.01618e+02 5.94835e+01 2.04147e-04 DD step 122164999 load imb.: force 25.9% Step Time Lambda 122165000 2443300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91850e+03 1.17094e+04 1.12487e+01 4.31538e+01 -8.87253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37095e+04 -1.49586e+04 -1.22711e+05 3.11963e+04 -9.15148e+04 Temperature Pressure (bar) Constr. rmsd 3.05540e+02 -3.92543e+01 1.97617e-04 DD step 122169999 load imb.: force 21.4% Step Time Lambda 122170000 2443400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06854e+03 1.18979e+04 8.68079e+00 6.12835e+01 -8.89507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36162e+04 -1.50746e+04 -1.22605e+05 3.06772e+04 -9.19280e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 3.01420e+01 1.94814e-04 DD step 122174999 load imb.: force 24.2% Step Time Lambda 122175000 2443500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99616e+03 1.19406e+04 1.27447e+01 5.13454e+01 -8.92071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36660e+04 -1.50943e+04 -1.22967e+05 3.06665e+04 -9.23001e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 -7.94184e+01 2.03913e-04 DD step 122179999 load imb.: force 22.9% Step Time Lambda 122180000 2443600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97249e+03 1.21539e+04 1.85910e+01 5.78702e+01 -8.87005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.51180e+04 -1.23240e+05 3.02817e+04 -9.29582e+04 Temperature Pressure (bar) Constr. rmsd 2.96582e+02 4.00350e+00 1.88220e-04 DD step 122184999 load imb.: force 21.9% Step Time Lambda 122185000 2443700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10504e+03 1.20754e+04 2.79630e+01 7.60205e+01 -8.92595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40790e+04 -1.52145e+04 -1.23269e+05 3.06852e+04 -9.25834e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 -1.51419e+01 1.97489e-04 DD step 122189999 load imb.: force 23.7% Step Time Lambda 122190000 2443800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20310e+03 1.20922e+04 1.95342e+01 6.32585e+01 -8.94691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41874e+04 -1.50440e+04 -1.23322e+05 3.08478e+04 -9.24746e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 -2.47594e+01 2.02803e-04 DD step 122194999 load imb.: force 20.2% Step Time Lambda 122195000 2443900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96464e+03 1.17525e+04 2.33282e+01 7.97924e+01 -8.94491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39044e+04 -1.48482e+04 -1.23381e+05 3.03381e+04 -9.30433e+04 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 -4.06840e+00 1.94026e-04 DD step 122199999 load imb.: force 22.5% Step Time Lambda 122200000 2444000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01092e+03 1.18371e+04 1.72920e+01 5.48596e+01 -8.88443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35956e+04 -1.50574e+04 -1.22577e+05 3.08993e+04 -9.16778e+04 Temperature Pressure (bar) Constr. rmsd 3.02631e+02 7.13471e+01 2.02441e-04 DD step 122204999 load imb.: force 28.0% Step Time Lambda 122205000 2444100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19384e+03 1.17352e+04 4.09551e+00 5.75400e+01 -8.88463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36993e+04 -1.50396e+04 -1.22594e+05 3.01050e+04 -9.24894e+04 Temperature Pressure (bar) Constr. rmsd 2.94851e+02 5.15408e+01 1.98712e-04 DD step 122209999 load imb.: force 22.9% Step Time Lambda 122210000 2444200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12436e+03 1.18033e+04 1.66859e+01 3.76972e+01 -9.00622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39335e+04 -1.50678e+04 -1.24081e+05 3.05623e+04 -9.35191e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 4.37147e+01 1.95017e-04 DD step 122214999 load imb.: force 22.9% Step Time Lambda 122215000 2444300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93733e+03 1.19390e+04 1.89391e+01 5.96704e+01 -8.94895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37028e+04 -1.50837e+04 -1.23321e+05 3.02761e+04 -9.30450e+04 Temperature Pressure (bar) Constr. rmsd 2.96527e+02 -4.47110e+01 1.82922e-04 DD step 122219999 load imb.: force 23.1% Step Time Lambda 122220000 2444400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93654e+03 1.20335e+04 1.40540e+01 6.94505e+01 -8.94986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.48774e+04 -1.23843e+05 3.07205e+04 -9.31221e+04 Temperature Pressure (bar) Constr. rmsd 3.00880e+02 1.11581e+02 2.00867e-04 DD step 122224999 load imb.: force 23.3% Step Time Lambda 122225000 2444500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20700e+03 1.18310e+04 1.02047e+01 5.46706e+01 -8.95061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38520e+04 -1.51267e+04 -1.23382e+05 3.04509e+04 -9.29310e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 1.05069e+02 1.95224e-04 DD step 122229999 load imb.: force 23.2% Step Time Lambda 122230000 2444600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21404e+03 1.19444e+04 2.69815e+01 6.60715e+01 -8.94032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.50771e+04 -1.23240e+05 3.07556e+04 -9.24846e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 2.21475e+01 1.96093e-04 Writing checkpoint, step 122232585 at Sat Apr 4 20:09:02 2015 DD step 122234999 load imb.: force 23.3% Step Time Lambda 122235000 2444700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08317e+03 1.18385e+04 9.39798e+00 5.95674e+01 -8.95052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35041e+04 -1.49515e+04 -1.22970e+05 3.06383e+04 -9.23319e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 8.51396e+01 1.91919e-04 DD step 122239999 load imb.: force 24.4% Step Time Lambda 122240000 2444800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04162e+03 1.18230e+04 1.44683e+01 6.94056e+01 -8.90896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38810e+04 -1.49667e+04 -1.22989e+05 3.07156e+04 -9.22733e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 -7.45876e+01 1.97644e-04 DD step 122244999 load imb.: force 23.5% Step Time Lambda 122245000 2444900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08136e+03 1.18904e+04 1.12708e+01 7.93847e+01 -8.90099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43646e+04 -1.49438e+04 -1.23256e+05 3.09741e+04 -9.22818e+04 Temperature Pressure (bar) Constr. rmsd 3.03364e+02 1.23410e+01 2.03476e-04 DD step 122249999 load imb.: force 24.9% Step Time Lambda 122250000 2445000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07162e+03 1.16232e+04 1.18919e+01 4.78826e+01 -8.94149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35678e+04 -1.50518e+04 -1.23280e+05 3.04100e+04 -9.28699e+04 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 2.13621e+01 1.93453e-04 DD step 122254999 load imb.: force 22.0% Step Time Lambda 122255000 2445100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98537e+03 1.19004e+04 1.49089e+01 4.89130e+01 -8.88856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40629e+04 -1.50101e+04 -1.23009e+05 3.08261e+04 -9.21829e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 -7.17095e+01 1.93336e-04 DD step 122259999 load imb.: force 27.0% Step Time Lambda 122260000 2445200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96801e+03 1.17231e+04 9.54043e+00 7.10368e+01 -8.94464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34642e+04 -1.48768e+04 -1.23016e+05 3.03262e+04 -9.26897e+04 Temperature Pressure (bar) Constr. rmsd 2.97018e+02 6.94463e+01 1.93103e-04 DD step 122264999 load imb.: force 22.5% Step Time Lambda 122265000 2445300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08647e+03 1.17491e+04 1.84612e+01 5.15254e+01 -8.89356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32822e+04 -1.49214e+04 -1.22234e+05 3.05637e+04 -9.16700e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 -7.67146e+01 1.88711e-04 DD step 122269999 load imb.: force 29.5% Step Time Lambda 122270000 2445400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09996e+03 1.17481e+04 1.62492e+01 6.49504e+01 -8.90443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36819e+04 -1.50392e+04 -1.22836e+05 3.08345e+04 -9.20016e+04 Temperature Pressure (bar) Constr. rmsd 3.01997e+02 -1.07825e+01 1.94277e-04 DD step 122274999 load imb.: force 28.4% Step Time Lambda 122275000 2445500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07574e+03 1.19858e+04 1.85263e+01 3.78933e+01 -8.93414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42759e+04 -1.51345e+04 -1.23634e+05 3.03132e+04 -9.33206e+04 Temperature Pressure (bar) Constr. rmsd 2.96891e+02 3.53962e+01 1.96718e-04 DD step 122279999 load imb.: force 25.5% Step Time Lambda 122280000 2445600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22857e+03 1.19056e+04 2.13934e+01 6.63044e+01 -8.91897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38127e+04 -1.50532e+04 -1.22834e+05 3.06796e+04 -9.21541e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 2.62287e+01 1.89509e-04 DD step 122284999 load imb.: force 23.2% Step Time Lambda 122285000 2445700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94010e+03 1.19433e+04 2.02264e+01 5.55135e+01 -8.93452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40181e+04 -1.50490e+04 -1.23453e+05 3.08627e+04 -9.25903e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 2.05274e+01 1.96038e-04 DD step 122289999 load imb.: force 25.6% Step Time Lambda 122290000 2445800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04420e+03 1.19338e+04 1.88463e+01 4.89618e+01 -8.92635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41517e+04 -1.50276e+04 -1.23397e+05 3.05528e+04 -9.28442e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 -1.83935e+01 1.91723e-04 DD step 122294999 load imb.: force 21.5% Step Time Lambda 122295000 2445900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87656e+03 1.21169e+04 2.66619e+01 5.77837e+01 -8.90834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36867e+04 -1.49259e+04 -1.22618e+05 3.05522e+04 -9.20658e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 -2.49531e+01 2.04830e-04 DD step 122299999 load imb.: force 24.4% Step Time Lambda 122300000 2446000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06383e+03 1.20637e+04 1.77900e+01 5.00396e+01 -8.90183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40809e+04 -1.51767e+04 -1.23081e+05 3.05758e+04 -9.25047e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 5.41125e+00 1.86780e-04 DD step 122304999 load imb.: force 20.1% Step Time Lambda 122305000 2446100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12865e+03 1.18469e+04 9.78223e+00 6.49288e+01 -8.97060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41703e+04 -1.51459e+04 -1.23972e+05 3.08798e+04 -9.30920e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 4.02349e+01 2.02175e-04 DD step 122309999 load imb.: force 23.7% Step Time Lambda 122310000 2446200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08206e+03 1.18385e+04 9.96912e+00 5.27382e+01 -8.93080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39571e+04 -1.50235e+04 -1.23305e+05 3.02403e+04 -9.30649e+04 Temperature Pressure (bar) Constr. rmsd 2.96177e+02 4.03489e+01 1.94095e-04 DD step 122314999 load imb.: force 22.4% Step Time Lambda 122315000 2446300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10495e+03 1.20203e+04 3.03068e+01 7.11380e+01 -8.91431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45068e+04 -1.52345e+04 -1.23658e+05 3.05539e+04 -9.31038e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 9.41958e+01 1.91360e-04 DD step 122319999 load imb.: force 25.8% Step Time Lambda 122320000 2446400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95611e+03 1.17714e+04 2.64671e+01 4.18953e+01 -8.91399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.49710e+04 -1.23340e+05 3.04647e+04 -9.28755e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 5.02916e+01 1.91556e-04 DD step 122324999 load imb.: force 21.9% Step Time Lambda 122325000 2446500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97536e+03 1.18416e+04 1.40107e+01 6.14529e+01 -8.92765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37283e+04 -1.50191e+04 -1.23131e+05 3.07653e+04 -9.23661e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 4.77980e+01 2.03502e-04 DD step 122329999 load imb.: force 23.1% Step Time Lambda 122330000 2446600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85834e+03 1.18531e+04 3.32707e+01 6.56338e+01 -8.90583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38029e+04 -1.50117e+04 -1.23063e+05 3.08555e+04 -9.22071e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 -6.60471e+01 2.06603e-04 DD step 122334999 load imb.: force 23.7% Step Time Lambda 122335000 2446700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32785e+03 1.18659e+04 1.92262e+01 6.55049e+01 -8.88419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42777e+04 -1.51613e+04 -1.23002e+05 3.06914e+04 -9.23111e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 2.31411e+01 1.99524e-04 DD step 122339999 load imb.: force 22.7% Step Time Lambda 122340000 2446800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10663e+03 1.19518e+04 1.14541e+01 6.38397e+01 -8.86393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.51233e+04 -1.22969e+05 3.09220e+04 -9.20465e+04 Temperature Pressure (bar) Constr. rmsd 3.02854e+02 -4.03641e+00 1.98769e-04 DD step 122344999 load imb.: force 23.2% Step Time Lambda 122345000 2446900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68429e+03 1.17651e+04 2.55233e+01 5.50865e+01 -8.89205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39059e+04 -1.47195e+04 -1.23016e+05 3.04272e+04 -9.25887e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 -4.51731e+01 1.97146e-04 DD step 122349999 load imb.: force 27.3% Step Time Lambda 122350000 2447000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16680e+03 1.19774e+04 2.49065e+01 5.63564e+01 -8.90925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42757e+04 -1.49990e+04 -1.23142e+05 3.04142e+04 -9.27275e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 3.16358e+01 1.90804e-04 DD step 122354999 load imb.: force 22.5% Step Time Lambda 122355000 2447100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16746e+03 1.19749e+04 1.72750e+01 6.89824e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41518e+04 -1.51752e+04 -1.23450e+05 3.10640e+04 -9.23858e+04 Temperature Pressure (bar) Constr. rmsd 3.04244e+02 1.89801e+01 2.02340e-04 DD step 122359999 load imb.: force 19.1% Step Time Lambda 122360000 2447200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83282e+03 1.16785e+04 1.50588e+01 7.04152e+01 -8.97012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33151e+04 -1.48363e+04 -1.23256e+05 3.07928e+04 -9.24630e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 -8.10158e+01 1.92244e-04 DD step 122364999 load imb.: force 28.3% Step Time Lambda 122365000 2447300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12962e+03 1.20155e+04 1.97452e+01 8.31487e+01 -8.90642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42543e+04 -1.50911e+04 -1.23162e+05 3.05287e+04 -9.26329e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 6.35449e+01 2.12728e-04 DD step 122369999 load imb.: force 21.7% Step Time Lambda 122370000 2447400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13134e+03 1.18799e+04 1.38586e+01 5.72035e+01 -8.90333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39048e+04 -1.51039e+04 -1.22960e+05 3.06073e+04 -9.23523e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -6.69366e+01 1.98424e-04 DD step 122374999 load imb.: force 23.7% Step Time Lambda 122375000 2447500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07170e+03 1.20841e+04 2.66728e+01 4.35604e+01 -8.90571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39716e+04 -1.50635e+04 -1.22866e+05 3.07783e+04 -9.20879e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 1.22072e+00 1.95600e-04 DD step 122379999 load imb.: force 21.2% Step Time Lambda 122380000 2447600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14093e+03 1.19607e+04 2.40030e+01 4.58156e+01 -8.99086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38461e+04 -1.50802e+04 -1.23664e+05 3.04331e+04 -9.32305e+04 Temperature Pressure (bar) Constr. rmsd 2.98065e+02 9.48596e+00 1.95623e-04 DD step 122384999 load imb.: force 22.1% Step Time Lambda 122385000 2447700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95076e+03 1.17904e+04 2.52341e+01 6.79071e+01 -8.87384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37884e+04 -1.49525e+04 -1.22645e+05 3.08217e+04 -9.18233e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 2.19981e+01 1.93792e-04 DD step 122389999 load imb.: force 22.7% Step Time Lambda 122390000 2447800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31092e+03 1.16898e+04 2.15889e+01 6.81684e+01 -8.94257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41245e+04 -1.51313e+04 -1.23591e+05 3.10327e+04 -9.25583e+04 Temperature Pressure (bar) Constr. rmsd 3.03938e+02 6.52333e+01 1.87627e-04 DD step 122394999 load imb.: force 21.0% Step Time Lambda 122395000 2447900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12932e+03 1.19806e+04 8.81776e+00 6.60899e+01 -8.94718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37878e+04 -1.50826e+04 -1.23157e+05 3.06037e+04 -9.25537e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 2.42411e+01 2.05982e-04 DD step 122399999 load imb.: force 24.4% Step Time Lambda 122400000 2448000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88370e+03 1.20993e+04 2.26054e+01 4.92638e+01 -8.90056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40108e+04 -1.50266e+04 -1.22988e+05 3.05015e+04 -9.24866e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 -6.91794e+01 1.97792e-04 DD step 122404999 load imb.: force 23.2% Step Time Lambda 122405000 2448100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98463e+03 1.21049e+04 1.26189e+01 7.71290e+01 -8.86726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41103e+04 -1.50059e+04 -1.22609e+05 3.05520e+04 -9.20575e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 3.58553e+01 1.86633e-04 DD step 122409999 load imb.: force 20.3% Step Time Lambda 122410000 2448200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11438e+03 1.17888e+04 1.16976e+01 7.50102e+01 -8.94584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36801e+04 -1.49909e+04 -1.23140e+05 3.05370e+04 -9.26025e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 6.16303e+01 2.05792e-04 DD step 122414999 load imb.: force 22.3% Step Time Lambda 122415000 2448300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82715e+03 1.20700e+04 2.53195e+01 6.49566e+01 -8.98860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38056e+04 -1.50385e+04 -1.23743e+05 3.13405e+04 -9.24022e+04 Temperature Pressure (bar) Constr. rmsd 3.06952e+02 -4.28792e+01 2.14524e-04 DD step 122419999 load imb.: force 28.4% Step Time Lambda 122420000 2448400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15979e+03 1.19645e+04 1.79357e+01 6.29915e+01 -8.84752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37502e+04 -1.51332e+04 -1.22154e+05 3.06293e+04 -9.15242e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -6.56296e+01 1.99921e-04 DD step 122424999 load imb.: force 22.5% Step Time Lambda 122425000 2448500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95361e+03 1.18952e+04 3.36223e+01 4.59410e+01 -8.96588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35104e+04 -1.48938e+04 -1.23135e+05 3.07656e+04 -9.23690e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 -3.57118e+00 1.94269e-04 DD step 122429999 load imb.: force 21.6% Step Time Lambda 122430000 2448600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02977e+03 1.20516e+04 1.63282e+01 6.47886e+01 -8.90186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38998e+04 -1.50277e+04 -1.22784e+05 3.08521e+04 -9.19316e+04 Temperature Pressure (bar) Constr. rmsd 3.02169e+02 1.95980e+01 2.00167e-04 DD step 122434999 load imb.: force 21.3% Step Time Lambda 122435000 2448700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13272e+03 1.20941e+04 1.15729e+01 4.95467e+01 -8.92540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38599e+04 -1.50709e+04 -1.22897e+05 3.04595e+04 -9.24373e+04 Temperature Pressure (bar) Constr. rmsd 2.98323e+02 -6.56934e+01 2.04571e-04 DD step 122439999 load imb.: force 20.4% Step Time Lambda 122440000 2448800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83280e+03 1.19190e+04 7.77112e+00 4.89313e+01 -8.95511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43251e+04 -1.49970e+04 -1.24065e+05 3.11142e+04 -9.29504e+04 Temperature Pressure (bar) Constr. rmsd 3.04736e+02 -7.64896e+00 1.89255e-04 DD step 122444999 load imb.: force 26.8% Step Time Lambda 122445000 2448900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03194e+03 1.19134e+04 1.11964e+01 4.09891e+01 -8.89728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39606e+04 -1.49925e+04 -1.22928e+05 3.07912e+04 -9.21372e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 -1.41475e+01 2.06976e-04 DD step 122449999 load imb.: force 23.8% Step Time Lambda 122450000 2449000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15544e+03 1.18509e+04 1.22674e+01 6.45923e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38233e+04 -1.50820e+04 -1.23211e+05 3.05201e+04 -9.26910e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -5.59257e+01 1.92827e-04 DD step 122454999 load imb.: force 21.1% Step Time Lambda 122455000 2449100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14170e+03 1.18490e+04 1.16735e+01 5.01071e+01 -8.97059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39421e+04 -1.51306e+04 -1.23726e+05 3.00385e+04 -9.36876e+04 Temperature Pressure (bar) Constr. rmsd 2.94200e+02 6.58093e+01 1.91999e-04 DD step 122459999 load imb.: force 24.4% Step Time Lambda 122460000 2449200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17105e+03 1.19319e+04 2.74977e+01 4.99259e+01 -8.97859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36674e+04 -1.50346e+04 -1.23308e+05 3.08405e+04 -9.24670e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 4.24521e+01 2.07563e-04 DD step 122464999 load imb.: force 25.6% Step Time Lambda 122465000 2449300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97340e+03 1.17430e+04 1.34775e+01 4.73387e+01 -8.90908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39544e+04 -1.49200e+04 -1.23188e+05 3.05040e+04 -9.26840e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 3.18464e+01 1.98463e-04 DD step 122469999 load imb.: force 23.2% Step Time Lambda 122470000 2449400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13493e+03 1.20375e+04 3.13409e+01 4.61333e+01 -8.94927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37195e+04 -1.50917e+04 -1.23054e+05 3.04755e+04 -9.25784e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 7.56758e+00 2.01838e-04 DD step 122474999 load imb.: force 24.7% Step Time Lambda 122475000 2449500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08533e+03 1.20592e+04 2.28262e+01 7.06365e+01 -8.91149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42292e+04 -1.50498e+04 -1.23156e+05 3.04698e+04 -9.26861e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 -1.43534e+01 1.91161e-04 DD step 122479999 load imb.: force 22.4% Step Time Lambda 122480000 2449600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05468e+03 1.18738e+04 1.22469e+01 3.29072e+01 -8.97477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40919e+04 -1.49418e+04 -1.23808e+05 3.08037e+04 -9.30042e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 2.49322e+01 1.98157e-04 DD step 122484999 load imb.: force 24.6% Step Time Lambda 122485000 2449700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97701e+03 1.20537e+04 2.38328e+01 6.68876e+01 -8.95441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43301e+04 -1.49425e+04 -1.23695e+05 3.06064e+04 -9.30890e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 4.15840e+01 2.06784e-04 DD step 122489999 load imb.: force 24.4% Step Time Lambda 122490000 2449800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25627e+03 1.20139e+04 1.82448e+01 6.56555e+01 -8.92229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44173e+04 -1.52340e+04 -1.23520e+05 3.08010e+04 -9.27191e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 -5.42022e+01 1.93029e-04 DD step 122494999 load imb.: force 25.0% Step Time Lambda 122495000 2449900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00577e+03 1.18734e+04 2.65964e+01 6.62435e+01 -8.94362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40499e+04 -1.50406e+04 -1.23555e+05 3.09452e+04 -9.26095e+04 Temperature Pressure (bar) Constr. rmsd 3.03081e+02 6.85039e+01 1.88604e-04 DD step 122499999 load imb.: force 26.1% Step Time Lambda 122500000 2450000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13100e+03 1.21823e+04 1.91606e+01 6.72169e+01 -8.91973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36272e+04 -1.51247e+04 -1.22550e+05 3.06480e+04 -9.19016e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 7.71180e+00 1.96772e-04 DD step 122504999 load imb.: force 25.8% Step Time Lambda 122505000 2450100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24047e+03 1.18859e+04 2.41125e+01 4.67269e+01 -8.94060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38814e+04 -1.51383e+04 -1.23229e+05 3.07898e+04 -9.24387e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 6.57445e+01 1.98678e-04 DD step 122509999 load imb.: force 26.7% Step Time Lambda 122510000 2450200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96006e+03 1.19845e+04 2.95234e+01 6.34351e+01 -8.93081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41506e+04 -1.51030e+04 -1.23524e+05 3.09021e+04 -9.26221e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 -4.80776e+01 2.06076e-04 DD step 122514999 load imb.: force 22.8% Step Time Lambda 122515000 2450300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98777e+03 1.20049e+04 2.34740e+01 5.42711e+01 -8.96611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45523e+04 -1.50005e+04 -1.24143e+05 3.08938e+04 -9.32496e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 -5.88717e+01 1.97484e-04 DD step 122519999 load imb.: force 19.5% Step Time Lambda 122520000 2450400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08400e+03 1.18056e+04 1.59686e+01 5.84973e+01 -8.95485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35240e+04 -1.49167e+04 -1.23025e+05 3.06779e+04 -9.23472e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 2.44913e+01 2.02209e-04 DD step 122524999 load imb.: force 25.2% Step Time Lambda 122525000 2450500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01299e+03 1.19482e+04 3.11167e+01 7.06089e+01 -8.88071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44915e+04 -1.50487e+04 -1.23284e+05 3.09597e+04 -9.23246e+04 Temperature Pressure (bar) Constr. rmsd 3.03223e+02 1.46350e+02 2.00750e-04 DD step 122529999 load imb.: force 24.6% Step Time Lambda 122530000 2450600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24763e+03 1.20989e+04 4.24186e+01 5.83563e+01 -8.93810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42818e+04 -1.51545e+04 -1.23370e+05 3.07275e+04 -9.26425e+04 Temperature Pressure (bar) Constr. rmsd 3.00949e+02 -3.22416e+01 2.00105e-04 DD step 122534999 load imb.: force 23.9% Step Time Lambda 122535000 2450700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00347e+03 1.19704e+04 2.17881e+01 5.08290e+01 -8.94062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42109e+04 -1.50715e+04 -1.23642e+05 3.04572e+04 -9.31850e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 -7.00598e-01 1.91806e-04 DD step 122539999 load imb.: force 23.6% Step Time Lambda 122540000 2450800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03653e+03 1.17834e+04 1.67891e+01 4.82042e+01 -9.00313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33195e+04 -1.49472e+04 -1.23413e+05 3.12084e+04 -9.22047e+04 Temperature Pressure (bar) Constr. rmsd 3.05658e+02 -1.30609e+02 1.96978e-04 DD step 122544999 load imb.: force 22.6% Step Time Lambda 122545000 2450900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11063e+03 1.20471e+04 5.57297e+00 5.60887e+01 -8.97916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37578e+04 -1.51310e+04 -1.23461e+05 3.05485e+04 -9.29125e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -8.39422e+01 1.94438e-04 DD step 122549999 load imb.: force 24.5% Step Time Lambda 122550000 2451000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99691e+03 1.18570e+04 2.11666e+01 4.73238e+01 -8.91228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42635e+04 -1.50962e+04 -1.23560e+05 3.02760e+04 -9.32841e+04 Temperature Pressure (bar) Constr. rmsd 2.96527e+02 -9.45801e+01 1.95183e-04 DD step 122554999 load imb.: force 21.2% Step Time Lambda 122555000 2451100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21125e+03 1.21289e+04 2.91594e+01 7.86866e+01 -8.88701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37270e+04 -1.51443e+04 -1.22293e+05 3.01901e+04 -9.21033e+04 Temperature Pressure (bar) Constr. rmsd 2.95685e+02 9.14676e+01 1.92350e-04 DD step 122559999 load imb.: force 28.0% Step Time Lambda 122560000 2451200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93703e+03 1.18898e+04 1.71452e+01 6.72287e+01 -8.97476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42044e+04 -1.48590e+04 -1.23900e+05 3.08246e+04 -9.30752e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 -2.71607e-01 1.95845e-04 DD step 122564999 load imb.: force 24.8% Step Time Lambda 122565000 2451300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89463e+03 1.18746e+04 9.73845e+00 4.67993e+01 -8.91269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38975e+04 -1.49163e+04 -1.23115e+05 3.06935e+04 -9.24214e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 3.62125e+01 2.07778e-04 DD step 122569999 load imb.: force 25.4% Step Time Lambda 122570000 2451400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00162e+03 1.18890e+04 4.01690e+01 4.00860e+01 -8.88747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39593e+04 -1.49633e+04 -1.22826e+05 3.07985e+04 -9.20280e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 4.34885e+01 2.05683e-04 DD step 122574999 load imb.: force 21.3% Step Time Lambda 122575000 2451500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83541e+03 1.19899e+04 1.69576e+01 5.16793e+01 -8.97193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45274e+04 -1.50817e+04 -1.24434e+05 3.11390e+04 -9.32954e+04 Temperature Pressure (bar) Constr. rmsd 3.04979e+02 -3.65966e+00 1.90512e-04 DD step 122579999 load imb.: force 27.4% Step Time Lambda 122580000 2451600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14190e+03 1.20373e+04 2.54002e+01 7.23479e+01 -8.90959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51113e+04 -1.50701e+04 -1.24000e+05 3.05295e+04 -9.34709e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 9.38176e+01 1.95896e-04 DD step 122584999 load imb.: force 22.5% Step Time Lambda 122585000 2451700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01275e+03 1.17750e+04 1.87240e+01 7.34390e+01 -8.94956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37146e+04 -1.49400e+04 -1.23270e+05 3.05084e+04 -9.27620e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -4.83925e+01 2.03153e-04 DD step 122589999 load imb.: force 20.6% Step Time Lambda 122590000 2451800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98629e+03 1.20760e+04 1.06800e+01 5.27433e+01 -8.91842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44256e+04 -1.51162e+04 -1.23600e+05 3.00274e+04 -9.35728e+04 Temperature Pressure (bar) Constr. rmsd 2.94092e+02 3.37703e+01 1.91820e-04 DD step 122594999 load imb.: force 26.1% Step Time Lambda 122595000 2451900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98248e+03 1.18168e+04 3.01380e+01 6.24191e+01 -8.90362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37764e+04 -1.48975e+04 -1.22818e+05 3.04493e+04 -9.23690e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 -3.54731e+01 1.95048e-04 DD step 122599999 load imb.: force 25.7% Step Time Lambda 122600000 2452000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20451e+03 1.21781e+04 1.98578e+01 5.39006e+01 -8.90055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44760e+04 -1.51216e+04 -1.23147e+05 3.08151e+04 -9.23316e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 4.35852e+01 1.94199e-04 DD step 122604999 load imb.: force 23.9% Step Time Lambda 122605000 2452100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02015e+03 1.19631e+04 1.98768e+01 5.94853e+01 -8.82250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39267e+04 -1.50066e+04 -1.22096e+05 3.01775e+04 -9.19182e+04 Temperature Pressure (bar) Constr. rmsd 2.95562e+02 -2.50145e+01 1.96412e-04 DD step 122609999 load imb.: force 22.4% Step Time Lambda 122610000 2452200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16635e+03 1.18878e+04 1.31636e+01 7.83979e+01 -8.89688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45376e+04 -1.50361e+04 -1.23397e+05 3.03408e+04 -9.30560e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 -2.04309e+01 1.90806e-04 DD step 122614999 load imb.: force 23.3% Step Time Lambda 122615000 2452300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21130e+03 1.21341e+04 1.10014e+01 6.30276e+01 -8.94732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43509e+04 -1.53523e+04 -1.23757e+05 3.09933e+04 -9.27637e+04 Temperature Pressure (bar) Constr. rmsd 3.03552e+02 -1.92587e+01 2.14453e-04 DD step 122619999 load imb.: force 22.7% Step Time Lambda 122620000 2452400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03071e+03 1.19476e+04 3.45002e+01 7.06486e+01 -8.89064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38995e+04 -1.51940e+04 -1.22916e+05 3.05319e+04 -9.23846e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 -8.64534e+00 1.95293e-04 DD step 122624999 load imb.: force 21.2% Step Time Lambda 122625000 2452500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02480e+03 1.18479e+04 1.60812e+01 5.67561e+01 -8.89340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37395e+04 -1.50913e+04 -1.22819e+05 3.08461e+04 -9.19731e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 9.31544e+00 1.86939e-04 DD step 122629999 load imb.: force 25.2% Step Time Lambda 122630000 2452600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92141e+03 1.18271e+04 1.30448e+01 3.96556e+01 -8.93275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35016e+04 -1.48800e+04 -1.22908e+05 3.06273e+04 -9.22806e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -3.94169e+01 2.02117e-04 DD step 122634999 load imb.: force 22.4% Step Time Lambda 122635000 2452700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15518e+03 1.17933e+04 2.72355e+01 4.26889e+01 -8.95411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39111e+04 -1.49722e+04 -1.23406e+05 3.04901e+04 -9.29159e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 -4.79656e+01 2.00037e-04 DD step 122639999 load imb.: force 21.0% Step Time Lambda 122640000 2452800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13535e+03 1.21236e+04 1.93297e+01 6.20374e+01 -8.96915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45185e+04 -1.51237e+04 -1.23993e+05 3.05692e+04 -9.34242e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 1.58824e+01 2.03164e-04 DD step 122644999 load imb.: force 22.6% Step Time Lambda 122645000 2452900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11877e+03 1.17938e+04 2.00462e+01 6.64592e+01 -8.90291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41844e+04 -1.50551e+04 -1.23269e+05 3.06257e+04 -9.26438e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 -2.89357e+01 1.96766e-04 DD step 122649999 load imb.: force 21.9% Step Time Lambda 122650000 2453000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91295e+03 1.21036e+04 1.68208e+01 4.64093e+01 -8.88191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42261e+04 -1.49631e+04 -1.22929e+05 3.08360e+04 -9.20926e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 -1.44091e+01 2.03030e-04 DD step 122654999 load imb.: force 25.5% Step Time Lambda 122655000 2453100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13305e+03 1.20380e+04 1.17562e+01 7.55803e+01 -8.88399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35935e+04 -1.52152e+04 -1.22390e+05 3.07816e+04 -9.16086e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 -4.15503e+01 1.97241e-04 DD step 122659999 load imb.: force 21.5% Step Time Lambda 122660000 2453200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05250e+03 1.17225e+04 1.43623e+01 7.37992e+01 -8.88592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36937e+04 -1.48530e+04 -1.22543e+05 3.05153e+04 -9.20276e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 2.65122e+01 1.86320e-04 DD step 122664999 load imb.: force 24.1% Step Time Lambda 122665000 2453300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29539e+03 1.20785e+04 2.33876e+01 5.40283e+01 -8.96115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44358e+04 -1.51788e+04 -1.23775e+05 3.04493e+04 -9.33255e+04 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 -1.66645e+01 2.02410e-04 DD step 122669999 load imb.: force 23.8% Step Time Lambda 122670000 2453400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25997e+03 1.17790e+04 1.24240e+01 7.16762e+01 -8.91481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32586e+04 -1.49958e+04 -1.22279e+05 3.06340e+04 -9.16454e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -9.04601e+01 1.90155e-04 DD step 122674999 load imb.: force 22.3% Step Time Lambda 122675000 2453500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21139e+03 1.19313e+04 1.32587e+01 6.70437e+01 -8.93463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.51235e+04 -1.23861e+05 3.06234e+04 -9.32376e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 2.41213e+01 1.95799e-04 DD step 122679999 load imb.: force 27.4% Step Time Lambda 122680000 2453600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16074e+03 1.19613e+04 1.56528e+01 3.63317e+01 -8.93632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42436e+04 -1.51933e+04 -1.23626e+05 3.05673e+04 -9.30587e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 5.21410e+00 1.85382e-04 DD step 122684999 load imb.: force 22.1% Step Time Lambda 122685000 2453700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00648e+03 1.19346e+04 8.22948e+00 8.42367e+01 -8.92841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41609e+04 -1.50602e+04 -1.23472e+05 3.02403e+04 -9.32313e+04 Temperature Pressure (bar) Constr. rmsd 2.96177e+02 -3.58754e+01 1.90358e-04 DD step 122689999 load imb.: force 19.8% Step Time Lambda 122690000 2453800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91169e+03 1.20927e+04 2.67863e+01 7.43788e+01 -8.90754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39478e+04 -1.50827e+04 -1.23000e+05 3.08540e+04 -9.21464e+04 Temperature Pressure (bar) Constr. rmsd 3.02188e+02 4.97638e+01 1.91051e-04 DD step 122694999 load imb.: force 23.0% Step Time Lambda 122695000 2453900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01835e+03 1.17292e+04 1.76263e+01 5.36679e+01 -8.94870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36310e+04 -1.49235e+04 -1.23223e+05 3.06786e+04 -9.25442e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 2.25876e+01 2.04127e-04 Writing checkpoint, step 122696430 at Sat Apr 4 20:24:02 2015 DD step 122699999 load imb.: force 22.1% Step Time Lambda 122700000 2454000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85631e+03 1.19999e+04 1.81040e+01 6.91020e+01 -8.96301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42333e+04 -1.50360e+04 -1.23956e+05 3.07051e+04 -9.32509e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 5.83881e+01 1.98537e-04 DD step 122704999 load imb.: force 20.5% Step Time Lambda 122705000 2454100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00984e+03 1.19148e+04 1.90561e+01 9.21840e+01 -8.96485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39741e+04 -1.49948e+04 -1.23582e+05 3.06911e+04 -9.28905e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 -1.21537e+01 2.02418e-04 DD step 122709999 load imb.: force 24.8% Step Time Lambda 122710000 2454200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04286e+03 1.18983e+04 2.57620e+01 7.16473e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35197e+04 -1.50421e+04 -1.22763e+05 3.04404e+04 -9.23230e+04 Temperature Pressure (bar) Constr. rmsd 2.98137e+02 3.29182e+01 1.91251e-04 DD step 122714999 load imb.: force 24.1% Step Time Lambda 122715000 2454300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98781e+03 1.17866e+04 1.73448e+01 6.30336e+01 -8.83018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40046e+04 -1.50030e+04 -1.22455e+05 3.04099e+04 -9.20447e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 2.12418e+01 1.89050e-04 DD step 122719999 load imb.: force 30.8% Step Time Lambda 122720000 2454400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02802e+03 1.17969e+04 1.23584e+01 7.57426e+01 -8.92669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46797e+04 -1.50576e+04 -1.24091e+05 3.04787e+04 -9.36124e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 3.74551e+01 2.05020e-04 DD step 122724999 load imb.: force 21.9% Step Time Lambda 122725000 2454500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10057e+03 1.20563e+04 2.02868e+01 7.88258e+01 -8.89437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40885e+04 -1.51435e+04 -1.22920e+05 3.09591e+04 -9.19606e+04 Temperature Pressure (bar) Constr. rmsd 3.03217e+02 -2.46238e+01 2.05959e-04 DD step 122729999 load imb.: force 22.8% Step Time Lambda 122730000 2454600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11651e+03 1.18570e+04 2.72577e+01 5.14608e+01 -8.91198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39253e+04 -1.50216e+04 -1.23014e+05 3.06736e+04 -9.23408e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 5.75605e+01 2.00395e-04 DD step 122734999 load imb.: force 24.0% Step Time Lambda 122735000 2454700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85634e+03 1.20014e+04 1.25465e+01 5.10471e+01 -8.90453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36415e+04 -1.48770e+04 -1.22642e+05 3.05497e+04 -9.20928e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 8.31605e-01 1.96835e-04 DD step 122739999 load imb.: force 26.2% Step Time Lambda 122740000 2454800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05131e+03 1.20062e+04 2.53646e+01 4.70117e+01 -8.85665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39792e+04 -1.50119e+04 -1.22428e+05 3.05056e+04 -9.19221e+04 Temperature Pressure (bar) Constr. rmsd 2.98775e+02 3.38766e+01 1.98975e-04 DD step 122744999 load imb.: force 19.8% Step Time Lambda 122745000 2454900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14896e+03 1.18467e+04 2.78758e+01 8.91597e+01 -8.93429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38920e+04 -1.50633e+04 -1.23186e+05 3.05608e+04 -9.26247e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 6.53095e+00 2.10254e-04 DD step 122749999 load imb.: force 22.6% Step Time Lambda 122750000 2455000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87318e+03 1.18405e+04 1.66891e+01 7.69744e+01 -8.86074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41593e+04 -1.48462e+04 -1.22806e+05 3.05205e+04 -9.22850e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 5.43292e+01 2.04882e-04 DD step 122754999 load imb.: force 21.5% Step Time Lambda 122755000 2455100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83501e+03 1.19498e+04 2.33400e+01 5.26194e+01 -8.91509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34656e+04 -1.47994e+04 -1.22555e+05 3.04246e+04 -9.21306e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 -1.59986e+01 1.95023e-04 DD step 122759999 load imb.: force 22.6% Step Time Lambda 122760000 2455200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83489e+03 1.18338e+04 1.63598e+01 6.56408e+01 -8.94546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38637e+04 -1.48872e+04 -1.23455e+05 3.05415e+04 -9.29133e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -4.23753e+01 1.89695e-04 DD step 122764999 load imb.: force 25.7% Step Time Lambda 122765000 2455300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87044e+03 1.20646e+04 2.06882e+01 4.31085e+01 -8.89566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.50870e+04 -1.22906e+05 3.05565e+04 -9.23494e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 3.25298e+01 1.86993e-04 DD step 122769999 load imb.: force 22.7% Step Time Lambda 122770000 2455400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94816e+03 1.20073e+04 1.18220e+01 7.85593e+01 -8.92793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42548e+04 -1.49097e+04 -1.23398e+05 3.07010e+04 -9.26970e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 -5.18426e+00 2.03171e-04 DD step 122774999 load imb.: force 20.0% Step Time Lambda 122775000 2455500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92497e+03 1.19817e+04 1.09098e+01 4.70674e+01 -8.89257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47856e+04 -1.50851e+04 -1.23832e+05 3.06432e+04 -9.31886e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 3.19481e+01 1.85789e-04 DD step 122779999 load imb.: force 22.9% Step Time Lambda 122780000 2455600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07001e+03 1.20098e+04 3.78669e+01 7.24697e+01 -8.90056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36233e+04 -1.49480e+04 -1.22387e+05 3.01217e+04 -9.22651e+04 Temperature Pressure (bar) Constr. rmsd 2.95015e+02 -3.96289e+01 1.97688e-04 DD step 122784999 load imb.: force 29.6% Step Time Lambda 122785000 2455700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16466e+03 1.18637e+04 2.04455e+01 4.34419e+01 -8.91237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39858e+04 -1.50342e+04 -1.23051e+05 3.09750e+04 -9.20764e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 -2.27767e+00 1.96523e-04 DD step 122789999 load imb.: force 20.1% Step Time Lambda 122790000 2455800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99037e+03 1.18291e+04 3.20159e+01 5.22524e+01 -8.95309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40631e+04 -1.48413e+04 -1.23532e+05 3.04606e+04 -9.30710e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 -4.52612e+01 1.88610e-04 DD step 122794999 load imb.: force 20.8% Step Time Lambda 122795000 2455900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96571e+03 1.16844e+04 2.53921e+01 6.89635e+01 -8.93415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36816e+04 -1.49369e+04 -1.23216e+05 3.05773e+04 -9.26383e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -6.25918e+01 1.98004e-04 DD step 122799999 load imb.: force 23.1% Step Time Lambda 122800000 2456000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94275e+03 1.18867e+04 2.05273e+01 4.41831e+01 -8.88247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.50148e+04 -1.22879e+05 3.09608e+04 -9.19177e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 -2.05049e+00 1.88158e-04 DD step 122804999 load imb.: force 26.7% Step Time Lambda 122805000 2456100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89688e+03 1.16842e+04 2.72560e+01 5.21447e+01 -8.88773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38401e+04 -1.48789e+04 -1.22936e+05 3.04975e+04 -9.24383e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 7.22694e+01 1.99780e-04 DD step 122809999 load imb.: force 24.8% Step Time Lambda 122810000 2456200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97631e+03 1.21298e+04 2.85570e+01 7.74363e+01 -8.94452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41306e+04 -1.49608e+04 -1.23324e+05 3.04386e+04 -9.28858e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 -4.77066e+01 1.86170e-04 DD step 122814999 load imb.: force 23.2% Step Time Lambda 122815000 2456300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95194e+03 1.19371e+04 1.80133e+01 5.62945e+01 -8.86894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38516e+04 -1.50163e+04 -1.22594e+05 3.03277e+04 -9.22662e+04 Temperature Pressure (bar) Constr. rmsd 2.97033e+02 -6.57625e+00 2.00716e-04 DD step 122819999 load imb.: force 21.1% Step Time Lambda 122820000 2456400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00924e+03 1.18110e+04 2.79766e+01 8.33638e+01 -8.86990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39310e+04 -1.49631e+04 -1.22662e+05 3.03707e+04 -9.22908e+04 Temperature Pressure (bar) Constr. rmsd 2.97454e+02 -2.20506e+00 1.85482e-04 DD step 122824999 load imb.: force 24.6% Step Time Lambda 122825000 2456500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22301e+03 1.19256e+04 1.53578e+01 6.85695e+01 -8.89324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37013e+04 -1.50136e+04 -1.22415e+05 3.05178e+04 -9.18970e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 -3.25826e+01 1.91458e-04 DD step 122829999 load imb.: force 23.2% Step Time Lambda 122830000 2456600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90415e+03 1.18229e+04 2.99071e+01 7.81734e+01 -8.93035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41838e+04 -1.49016e+04 -1.23554e+05 3.05294e+04 -9.30243e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 3.30065e+00 1.82540e-04 DD step 122834999 load imb.: force 20.6% Step Time Lambda 122835000 2456700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91150e+03 1.19670e+04 1.21779e+01 4.87294e+01 -8.92255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34785e+04 -1.49526e+04 -1.22717e+05 3.08965e+04 -9.18206e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 2.71156e+01 2.05240e-04 DD step 122839999 load imb.: force 21.7% Step Time Lambda 122840000 2456800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12440e+03 1.18646e+04 2.13544e+01 7.32372e+01 -8.91502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39807e+04 -1.49616e+04 -1.23009e+05 3.04574e+04 -9.25515e+04 Temperature Pressure (bar) Constr. rmsd 2.98303e+02 3.56077e+01 2.01055e-04 DD step 122844999 load imb.: force 22.7% Step Time Lambda 122845000 2456900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16474e+03 1.19226e+04 1.37070e+01 5.21461e+01 -8.90939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40538e+04 -1.50995e+04 -1.23094e+05 3.10864e+04 -9.20076e+04 Temperature Pressure (bar) Constr. rmsd 3.04464e+02 -1.06634e+01 1.87938e-04 DD step 122849999 load imb.: force 25.7% Step Time Lambda 122850000 2457000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98720e+03 1.19027e+04 1.66322e+01 5.03725e+01 -8.98142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40761e+04 -1.49545e+04 -1.23888e+05 3.07820e+04 -9.31060e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 -1.66713e+01 1.88580e-04 DD step 122854999 load imb.: force 21.2% Step Time Lambda 122855000 2457100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27709e+03 1.22654e+04 2.21111e+01 3.56588e+01 -8.93425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46425e+04 -1.53166e+04 -1.23701e+05 3.08478e+04 -9.28535e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 -4.08084e+01 1.99033e-04 DD step 122859999 load imb.: force 23.6% Step Time Lambda 122860000 2457200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97734e+03 1.20325e+04 1.84219e+01 4.89908e+01 -8.92809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39954e+04 -1.50069e+04 -1.23206e+05 3.06630e+04 -9.25430e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 -3.25507e+01 2.04842e-04 DD step 122864999 load imb.: force 23.1% Step Time Lambda 122865000 2457300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14600e+03 1.17573e+04 1.51910e+01 4.95901e+01 -8.96241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35764e+04 -1.50047e+04 -1.23237e+05 3.03303e+04 -9.29069e+04 Temperature Pressure (bar) Constr. rmsd 2.97058e+02 -4.69276e+01 1.91767e-04 DD step 122869999 load imb.: force 20.8% Step Time Lambda 122870000 2457400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07239e+03 1.18739e+04 4.14690e+01 5.00670e+01 -8.89487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41548e+04 -1.49313e+04 -1.22997e+05 3.04387e+04 -9.25584e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 -7.78900e+01 1.92422e-04 DD step 122874999 load imb.: force 24.6% Step Time Lambda 122875000 2457500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03028e+03 1.18838e+04 1.97770e+01 7.24725e+01 -8.92820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38585e+04 -1.50444e+04 -1.23179e+05 3.04906e+04 -9.26880e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 -3.06332e+01 1.91329e-04 DD step 122879999 load imb.: force 25.3% Step Time Lambda 122880000 2457600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19661e+03 1.20815e+04 2.04730e+01 4.84331e+01 -8.96830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43711e+04 -1.50604e+04 -1.23767e+05 3.06594e+04 -9.31081e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 9.88434e+01 1.96253e-04 DD step 122884999 load imb.: force 24.6% Step Time Lambda 122885000 2457700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03770e+03 1.17832e+04 2.25944e+01 5.33766e+01 -8.91107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36245e+04 -1.49360e+04 -1.22774e+05 3.03782e+04 -9.23960e+04 Temperature Pressure (bar) Constr. rmsd 2.97528e+02 -6.21685e+01 1.92469e-04 DD step 122889999 load imb.: force 20.1% Step Time Lambda 122890000 2457800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12711e+03 1.20035e+04 1.71509e+01 6.16407e+01 -8.92868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39308e+04 -1.50605e+04 -1.23069e+05 3.12282e+04 -9.18405e+04 Temperature Pressure (bar) Constr. rmsd 3.05853e+02 3.29301e+01 2.10505e-04 DD step 122894999 load imb.: force 20.8% Step Time Lambda 122895000 2457900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97246e+03 1.19723e+04 2.57871e+01 4.96547e+01 -8.92283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41999e+04 -1.50793e+04 -1.23487e+05 3.04104e+04 -9.30769e+04 Temperature Pressure (bar) Constr. rmsd 2.97843e+02 -9.50701e+00 1.98732e-04 DD step 122899999 load imb.: force 23.8% Step Time Lambda 122900000 2458000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13652e+03 1.17735e+04 1.37531e+01 8.45358e+01 -8.99003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33824e+04 -1.49746e+04 -1.23249e+05 3.09051e+04 -9.23439e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 -3.06109e+01 2.02599e-04 DD step 122904999 load imb.: force 21.6% Step Time Lambda 122905000 2458100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02728e+03 1.18813e+04 1.76557e+01 6.39343e+01 -8.89146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41850e+04 -1.49540e+04 -1.23063e+05 3.03640e+04 -9.26995e+04 Temperature Pressure (bar) Constr. rmsd 2.97388e+02 3.03938e+01 1.98183e-04 DD step 122909999 load imb.: force 21.5% Step Time Lambda 122910000 2458200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10385e+03 1.17993e+04 1.81487e+01 4.67852e+01 -8.90344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34688e+04 -1.50559e+04 -1.22591e+05 3.07900e+04 -9.18010e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 4.64841e+01 2.00537e-04 DD step 122914999 load imb.: force 20.7% Step Time Lambda 122915000 2458300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27193e+03 1.17011e+04 1.03016e+01 7.39663e+01 -8.90787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41585e+04 -1.50374e+04 -1.23217e+05 3.00977e+04 -9.31197e+04 Temperature Pressure (bar) Constr. rmsd 2.94780e+02 -5.24566e+01 1.95237e-04 DD step 122919999 load imb.: force 21.3% Step Time Lambda 122920000 2458400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86718e+03 1.17674e+04 2.01406e+01 5.91533e+01 -8.87806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39815e+04 -1.49996e+04 -1.23048e+05 3.08028e+04 -9.22451e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 1.27251e+02 1.93432e-04 DD step 122924999 load imb.: force 20.6% Step Time Lambda 122925000 2458500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06123e+03 1.21154e+04 9.67483e+00 5.99993e+01 -8.97862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44453e+04 -1.52048e+04 -1.24190e+05 3.02969e+04 -9.38930e+04 Temperature Pressure (bar) Constr. rmsd 2.96731e+02 -8.55452e+01 1.95655e-04 DD step 122929999 load imb.: force 22.4% Step Time Lambda 122930000 2458600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07811e+03 1.20368e+04 1.38961e+01 5.26210e+01 -8.88959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45017e+04 -1.50697e+04 -1.23286e+05 3.03606e+04 -9.29252e+04 Temperature Pressure (bar) Constr. rmsd 2.97355e+02 3.01578e+01 1.90378e-04 DD step 122934999 load imb.: force 27.3% Step Time Lambda 122935000 2458700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88953e+03 1.18021e+04 2.18546e+01 8.23442e+01 -8.91741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36426e+04 -1.49580e+04 -1.22979e+05 3.06922e+04 -9.22866e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 -2.66813e+00 1.90242e-04 DD step 122939999 load imb.: force 22.8% Step Time Lambda 122940000 2458800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08263e+03 1.19245e+04 3.19389e+01 5.01003e+01 -8.92177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42551e+04 -1.50690e+04 -1.23453e+05 3.08404e+04 -9.26122e+04 Temperature Pressure (bar) Constr. rmsd 3.02054e+02 6.47788e+01 1.91322e-04 DD step 122944999 load imb.: force 22.2% Step Time Lambda 122945000 2458900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11367e+03 1.18636e+04 1.63144e+01 5.91318e+01 -8.94280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38662e+04 -1.50253e+04 -1.23267e+05 3.07941e+04 -9.24727e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -4.33353e+01 1.89398e-04 DD step 122949999 load imb.: force 22.5% Step Time Lambda 122950000 2459000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02059e+03 1.20586e+04 2.08764e+01 4.18016e+01 -8.94580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41090e+04 -1.51055e+04 -1.23531e+05 3.06104e+04 -9.29202e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 4.13779e+01 2.17085e-04 DD step 122954999 load imb.: force 23.4% Step Time Lambda 122955000 2459100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03295e+03 1.20854e+04 1.14032e+01 6.36606e+01 -8.91010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38108e+04 -1.50028e+04 -1.22721e+05 3.06114e+04 -9.21098e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -9.82641e+01 1.95697e-04 DD step 122959999 load imb.: force 20.7% Step Time Lambda 122960000 2459200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04890e+03 1.16556e+04 1.12222e+01 3.38539e+01 -8.87850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38957e+04 -1.49053e+04 -1.22836e+05 3.08985e+04 -9.19379e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 1.19813e+02 2.01124e-04 DD step 122964999 load imb.: force 23.8% Step Time Lambda 122965000 2459300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92074e+03 1.20631e+04 1.96680e+01 5.39659e+01 -8.94838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44730e+04 -1.51282e+04 -1.24028e+05 3.07485e+04 -9.32791e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 -5.85747e+01 2.05241e-04 DD step 122969999 load imb.: force 22.6% Step Time Lambda 122970000 2459400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03544e+03 1.17432e+04 2.11479e+01 6.18561e+01 -8.95138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37032e+04 -1.50143e+04 -1.23370e+05 3.10715e+04 -9.22981e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 6.53565e+01 1.91844e-04 DD step 122974999 load imb.: force 23.2% Step Time Lambda 122975000 2459500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19985e+03 1.18088e+04 2.07722e+01 7.17035e+01 -8.90563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39589e+04 -1.50270e+04 -1.22941e+05 3.09154e+04 -9.20255e+04 Temperature Pressure (bar) Constr. rmsd 3.02789e+02 6.81705e+01 1.92168e-04 DD step 122979999 load imb.: force 22.9% Step Time Lambda 122980000 2459600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17182e+03 1.17801e+04 1.02597e+01 3.46886e+01 -8.97095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35997e+04 -1.50116e+04 -1.23324e+05 3.05775e+04 -9.27465e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -3.13123e+01 1.80535e-04 DD step 122984999 load imb.: force 24.8% Step Time Lambda 122985000 2459700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08594e+03 1.21299e+04 9.87889e+00 6.32650e+01 -8.99482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41644e+04 -1.49660e+04 -1.23790e+05 3.09649e+04 -9.28248e+04 Temperature Pressure (bar) Constr. rmsd 3.03273e+02 -9.76649e+01 2.05025e-04 DD step 122989999 load imb.: force 23.0% Step Time Lambda 122990000 2459800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07023e+03 1.21097e+04 2.40232e+01 7.62047e+01 -8.87080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.51222e+04 -1.22926e+05 3.00655e+04 -9.28607e+04 Temperature Pressure (bar) Constr. rmsd 2.94465e+02 1.32677e+01 1.98519e-04 DD step 122994999 load imb.: force 21.5% Step Time Lambda 122995000 2459900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06243e+03 1.16730e+04 1.29567e+01 8.17497e+01 -8.92990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37788e+04 -1.48900e+04 -1.23138e+05 3.08865e+04 -9.22512e+04 Temperature Pressure (bar) Constr. rmsd 3.02506e+02 6.01773e+01 1.83902e-04 DD step 122999999 load imb.: force 20.1% Step Time Lambda 123000000 2460000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13199e+03 1.21257e+04 1.80816e+01 4.20992e+01 -8.91705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44373e+04 -1.51204e+04 -1.23410e+05 3.04888e+04 -9.29214e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 3.63394e+01 2.01415e-04 DD step 123004999 load imb.: force 27.9% Step Time Lambda 123005000 2460100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15452e+03 1.16785e+04 2.87634e+01 6.27644e+01 -8.94322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36087e+04 -1.50284e+04 -1.23145e+05 3.06567e+04 -9.24880e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 -2.24995e+01 2.00983e-04 DD step 123009999 load imb.: force 24.4% Step Time Lambda 123010000 2460200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23289e+03 1.17307e+04 3.26955e+01 5.48719e+01 -8.90735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40302e+04 -1.51438e+04 -1.23196e+05 3.03747e+04 -9.28217e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 4.70687e+01 1.85574e-04 DD step 123014999 load imb.: force 20.6% Step Time Lambda 123015000 2460300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06249e+03 1.18858e+04 1.79398e+01 5.17151e+01 -8.93539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36276e+04 -1.50913e+04 -1.23055e+05 3.11895e+04 -9.18653e+04 Temperature Pressure (bar) Constr. rmsd 3.05474e+02 2.68395e+01 1.90687e-04 DD step 123019999 load imb.: force 22.7% Step Time Lambda 123020000 2460400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27249e+03 1.16869e+04 3.80036e+01 5.58990e+01 -8.94702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36132e+04 -1.50280e+04 -1.23058e+05 3.04013e+04 -9.26568e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 -1.87829e+01 1.96599e-04 DD step 123024999 load imb.: force 28.4% Step Time Lambda 123025000 2460500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07386e+03 1.19048e+04 1.83175e+01 6.09486e+01 -8.96664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34356e+04 -1.49414e+04 -1.22986e+05 3.07133e+04 -9.22722e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -1.03780e+02 1.89660e-04 DD step 123029999 load imb.: force 21.1% Step Time Lambda 123030000 2460600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12342e+03 1.19781e+04 1.76549e+01 5.83973e+01 -8.89264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36322e+04 -1.50125e+04 -1.22394e+05 3.07924e+04 -9.16011e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 -5.40355e+01 2.06059e-04 DD step 123034999 load imb.: force 23.0% Step Time Lambda 123035000 2460700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98428e+03 1.17865e+04 1.53227e+01 5.88682e+01 -8.90621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37290e+04 -1.49437e+04 -1.22890e+05 3.06596e+04 -9.22302e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 3.40987e+01 1.94108e-04 DD step 123039999 load imb.: force 22.6% Step Time Lambda 123040000 2460800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01574e+03 1.19468e+04 1.96311e+01 6.06806e+01 -8.99108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39731e+04 -1.51165e+04 -1.23958e+05 3.06027e+04 -9.33548e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 -2.33263e+01 2.06009e-04 DD step 123044999 load imb.: force 23.2% Step Time Lambda 123045000 2460900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94448e+03 1.20462e+04 1.89713e+01 5.21809e+01 -8.86936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43821e+04 -1.49302e+04 -1.22944e+05 3.05851e+04 -9.23590e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 7.17225e+01 1.97374e-04 DD step 123049999 load imb.: force 24.9% Step Time Lambda 123050000 2461000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08756e+03 1.18539e+04 1.93347e+01 6.86755e+01 -8.88976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39424e+04 -1.50565e+04 -1.22867e+05 3.09856e+04 -9.18814e+04 Temperature Pressure (bar) Constr. rmsd 3.03477e+02 -4.08546e+00 1.93888e-04 DD step 123054999 load imb.: force 22.9% Step Time Lambda 123055000 2461100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91594e+03 1.18894e+04 1.49283e+01 4.85677e+01 -8.92394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42735e+04 -1.49445e+04 -1.23589e+05 3.06710e+04 -9.29175e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 -2.15245e+01 2.00861e-04 DD step 123059999 load imb.: force 20.3% Step Time Lambda 123060000 2461200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09686e+03 1.19635e+04 1.87380e+01 6.08726e+01 -8.95075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37419e+04 -1.50881e+04 -1.23197e+05 3.07763e+04 -9.24211e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 3.19857e+01 1.88136e-04 DD step 123064999 load imb.: force 21.6% Step Time Lambda 123065000 2461300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89841e+03 1.18285e+04 1.04702e+01 7.90640e+01 -8.87066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39414e+04 -1.49616e+04 -1.22793e+05 3.04573e+04 -9.23359e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 -7.52585e+01 1.97620e-04 DD step 123069999 load imb.: force 23.0% Step Time Lambda 123070000 2461400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12648e+03 1.18534e+04 1.14643e+01 5.98498e+01 -8.95533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39529e+04 -1.51290e+04 -1.23584e+05 3.07852e+04 -9.27988e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 -4.98104e+01 1.94940e-04 DD step 123074999 load imb.: force 21.9% Step Time Lambda 123075000 2461500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15938e+03 1.18264e+04 1.94704e+01 7.50890e+01 -8.86214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40540e+04 -1.51195e+04 -1.22715e+05 3.05821e+04 -9.21324e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 6.84911e+01 1.98059e-04 DD step 123079999 load imb.: force 21.1% Step Time Lambda 123080000 2461600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95469e+03 1.16703e+04 2.15959e+01 5.20342e+01 -8.96555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37123e+04 -1.49335e+04 -1.23603e+05 3.03987e+04 -9.32040e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 -6.42150e+01 1.95915e-04 DD step 123084999 load imb.: force 19.7% Step Time Lambda 123085000 2461700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04877e+03 1.17442e+04 1.14093e+01 4.32543e+01 -8.99799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35408e+04 -1.49148e+04 -1.23588e+05 3.07287e+04 -9.28592e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 1.49685e+01 1.97429e-04 DD step 123089999 load imb.: force 21.0% Step Time Lambda 123090000 2461800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12644e+03 1.19700e+04 9.58629e+00 5.11566e+01 -8.95196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37998e+04 -1.50501e+04 -1.23212e+05 3.03754e+04 -9.28370e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 -1.91657e+01 1.94948e-04 DD step 123094999 load imb.: force 21.5% Step Time Lambda 123095000 2461900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92898e+03 1.18311e+04 1.33583e+01 7.10992e+01 -8.90444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36240e+04 -1.49783e+04 -1.22802e+05 3.06594e+04 -9.21427e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 -7.48077e+01 2.04382e-04 DD step 123099999 load imb.: force 21.2% Step Time Lambda 123100000 2462000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99099e+03 1.17323e+04 1.77047e+01 5.14631e+01 -8.96742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33547e+04 -1.49964e+04 -1.23233e+05 3.05147e+04 -9.27182e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 -8.03032e-02 2.01510e-04 DD step 123104999 load imb.: force 23.0% Step Time Lambda 123105000 2462100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10558e+03 1.18857e+04 1.39513e+01 5.37128e+01 -8.87966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43016e+04 -1.50582e+04 -1.23097e+05 3.06850e+04 -9.24124e+04 Temperature Pressure (bar) Constr. rmsd 3.00532e+02 6.36180e+01 1.97508e-04 DD step 123109999 load imb.: force 20.5% Step Time Lambda 123110000 2462200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32541e+03 1.21609e+04 2.85601e+01 5.35856e+01 -8.90356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40125e+04 -1.53207e+04 -1.22800e+05 3.04129e+04 -9.23874e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 -7.40683e+01 1.91288e-04 DD step 123114999 load imb.: force 27.7% Step Time Lambda 123115000 2462300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98623e+03 1.18761e+04 1.81407e+01 4.95068e+01 -8.86135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44261e+04 -1.51879e+04 -1.23297e+05 3.08751e+04 -9.24223e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 6.79107e+01 1.96674e-04 DD step 123119999 load imb.: force 20.5% Step Time Lambda 123120000 2462400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18575e+03 1.18556e+04 1.11537e+01 5.19522e+01 -8.92454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42512e+04 -1.51104e+04 -1.23503e+05 3.07351e+04 -9.27675e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 -3.30195e+01 1.89736e-04 DD step 123124999 load imb.: force 22.7% Step Time Lambda 123125000 2462500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09395e+03 1.20825e+04 1.48157e+01 6.05206e+01 -8.93778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39305e+04 -1.50946e+04 -1.23151e+05 3.12116e+04 -9.19395e+04 Temperature Pressure (bar) Constr. rmsd 3.05690e+02 3.73873e+01 2.01892e-04 DD step 123129999 load imb.: force 20.9% Step Time Lambda 123130000 2462600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14791e+03 1.19199e+04 1.46130e+01 5.40616e+01 -8.91868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37995e+04 -1.50685e+04 -1.22918e+05 3.04390e+04 -9.24794e+04 Temperature Pressure (bar) Constr. rmsd 2.98123e+02 7.15584e+01 1.82705e-04 DD step 123134999 load imb.: force 25.8% Step Time Lambda 123135000 2462700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98019e+03 1.17948e+04 1.02164e+01 5.78852e+01 -8.94256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39973e+04 -1.49790e+04 -1.23559e+05 3.07381e+04 -9.28207e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 5.71523e+00 1.99540e-04 DD step 123139999 load imb.: force 20.9% Step Time Lambda 123140000 2462800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99824e+03 1.18699e+04 1.04060e+01 3.95368e+01 -8.91862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40853e+04 -1.50391e+04 -1.23392e+05 3.08666e+04 -9.25257e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 7.21502e+01 1.94249e-04 DD step 123144999 load imb.: force 23.3% Step Time Lambda 123145000 2462900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90466e+03 1.19664e+04 1.06378e+01 3.94169e+01 -8.85867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46087e+04 -1.51138e+04 -1.23388e+05 3.08337e+04 -9.25544e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 1.39338e+01 1.96388e-04 DD step 123149999 load imb.: force 23.9% Step Time Lambda 123150000 2463000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20655e+03 1.18890e+04 1.34860e+01 3.95907e+01 -8.95016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33752e+04 -1.50723e+04 -1.22801e+05 3.08290e+04 -9.19716e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 2.39608e+01 2.00848e-04 DD step 123154999 load imb.: force 24.5% Step Time Lambda 123155000 2463100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11171e+03 1.16910e+04 2.40566e+01 5.54583e+01 -8.90005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40277e+04 -1.50640e+04 -1.23210e+05 3.03939e+04 -9.28160e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 6.88668e+01 1.90611e-04 Writing checkpoint, step 123159765 at Sat Apr 4 20:39:02 2015 DD step 123159999 load imb.: force 23.2% Step Time Lambda 123160000 2463200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11713e+03 1.19245e+04 1.55115e+01 6.44824e+01 -8.90621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42833e+04 -1.50608e+04 -1.23284e+05 3.09130e+04 -9.23715e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 6.17990e+01 1.95730e-04 DD step 123164999 load imb.: force 24.9% Step Time Lambda 123165000 2463300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07467e+03 1.18463e+04 1.28089e+01 5.10056e+01 -8.90751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34768e+04 -1.50698e+04 -1.22637e+05 3.07578e+04 -9.18791e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 -1.36355e+01 2.03144e-04 DD step 123169999 load imb.: force 24.0% Step Time Lambda 123170000 2463400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01661e+03 1.19071e+04 1.32528e+01 4.12200e+01 -8.96684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.50380e+04 -1.23521e+05 3.05451e+04 -9.29754e+04 Temperature Pressure (bar) Constr. rmsd 2.99162e+02 -2.57450e+01 1.81680e-04 DD step 123174999 load imb.: force 24.3% Step Time Lambda 123175000 2463500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87014e+03 1.17880e+04 1.77605e+01 6.45571e+01 -8.92873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46995e+04 -1.49062e+04 -1.24152e+05 3.03783e+04 -9.37742e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 3.35489e+01 1.83854e-04 DD step 123179999 load imb.: force 24.3% Step Time Lambda 123180000 2463600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90855e+03 1.18123e+04 2.82485e+01 6.45479e+01 -8.91616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41273e+04 -1.49676e+04 -1.23443e+05 2.98662e+04 -9.35766e+04 Temperature Pressure (bar) Constr. rmsd 2.92513e+02 -3.22837e+00 1.83881e-04 DD step 123184999 load imb.: force 26.2% Step Time Lambda 123185000 2463700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84874e+03 1.19713e+04 1.62571e+01 7.14027e+01 -8.96333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40753e+04 -1.49050e+04 -1.23706e+05 3.02551e+04 -9.34508e+04 Temperature Pressure (bar) Constr. rmsd 2.96322e+02 -8.92372e+01 1.99901e-04 DD step 123189999 load imb.: force 19.6% Step Time Lambda 123190000 2463800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10772e+03 1.20519e+04 1.71584e+01 5.37420e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44144e+04 -1.51302e+04 -1.23568e+05 3.02619e+04 -9.33061e+04 Temperature Pressure (bar) Constr. rmsd 2.96388e+02 3.32573e+01 1.98124e-04 DD step 123194999 load imb.: force 24.7% Step Time Lambda 123195000 2463900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90265e+03 1.17818e+04 1.53691e+01 3.49021e+01 -8.93244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41768e+04 -1.50613e+04 -1.23828e+05 3.09086e+04 -9.29192e+04 Temperature Pressure (bar) Constr. rmsd 3.02722e+02 -3.21298e+01 2.08632e-04 DD step 123199999 load imb.: force 19.7% Step Time Lambda 123200000 2464000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35189e+03 1.18545e+04 1.86794e+01 5.98479e+01 -8.98041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42515e+04 -1.51093e+04 -1.23880e+05 3.07956e+04 -9.30844e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 1.49170e+02 2.08397e-04 DD step 123204999 load imb.: force 23.7% Step Time Lambda 123205000 2464100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03740e+03 1.17278e+04 1.76669e+01 4.91116e+01 -8.93135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40141e+04 -1.50376e+04 -1.23533e+05 3.09514e+04 -9.25818e+04 Temperature Pressure (bar) Constr. rmsd 3.03141e+02 5.94489e+01 1.97557e-04 DD step 123209999 load imb.: force 22.8% Step Time Lambda 123210000 2464200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87905e+03 1.17928e+04 2.66511e+01 5.72257e+01 -8.92663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41140e+04 -1.48543e+04 -1.23479e+05 3.06271e+04 -9.28518e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 6.48659e+01 1.98155e-04 DD step 123214999 load imb.: force 27.2% Step Time Lambda 123215000 2464300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99907e+03 1.19013e+04 1.71884e+01 5.47036e+01 -8.95641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39729e+04 -1.50310e+04 -1.23596e+05 3.04397e+04 -9.31561e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 -5.29054e+01 2.00046e-04 DD step 123219999 load imb.: force 21.4% Step Time Lambda 123220000 2464400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01809e+03 1.18819e+04 2.59634e+01 4.92580e+01 -8.97042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35006e+04 -1.49453e+04 -1.23175e+05 3.04682e+04 -9.27066e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 -6.88732e+00 1.94533e-04 DD step 123224999 load imb.: force 22.1% Step Time Lambda 123225000 2464500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23034e+03 1.18770e+04 1.33070e+01 7.23156e+01 -8.97502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37022e+04 -1.50497e+04 -1.23309e+05 3.09054e+04 -9.24037e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 4.99107e+01 1.97762e-04 DD step 123229999 load imb.: force 24.6% Step Time Lambda 123230000 2464600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02672e+03 1.16240e+04 1.92171e+01 4.65484e+01 -8.91409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36969e+04 -1.48350e+04 -1.22956e+05 3.03962e+04 -9.25600e+04 Temperature Pressure (bar) Constr. rmsd 2.97704e+02 2.62380e+01 2.02400e-04 DD step 123234999 load imb.: force 23.5% Step Time Lambda 123235000 2464700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14733e+03 1.20303e+04 1.21305e+01 7.18114e+01 -8.94515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42470e+04 -1.51272e+04 -1.23564e+05 3.10807e+04 -9.24834e+04 Temperature Pressure (bar) Constr. rmsd 3.04408e+02 4.63242e+01 1.88376e-04 DD step 123239999 load imb.: force 24.1% Step Time Lambda 123240000 2464800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05811e+03 1.20608e+04 3.03885e+01 5.33054e+01 -8.94558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39003e+04 -1.49772e+04 -1.23131e+05 3.15449e+04 -9.15858e+04 Temperature Pressure (bar) Constr. rmsd 3.08954e+02 2.17118e+01 2.14515e-04 DD step 123244999 load imb.: force 24.2% Step Time Lambda 123245000 2464900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19706e+03 1.17409e+04 2.48600e+01 5.52702e+01 -9.01374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34023e+04 -1.48649e+04 -1.23386e+05 3.09570e+04 -9.24295e+04 Temperature Pressure (bar) Constr. rmsd 3.03196e+02 4.47862e+00 1.93224e-04 DD step 123249999 load imb.: force 23.7% Step Time Lambda 123250000 2465000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23926e+03 1.17564e+04 1.59593e+01 6.98719e+01 -8.94416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39793e+04 -1.51010e+04 -1.23440e+05 3.04868e+04 -9.29537e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 -4.60541e+01 1.88782e-04 DD step 123254999 load imb.: force 22.0% Step Time Lambda 123255000 2465100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13545e+03 1.16940e+04 3.85787e+01 4.91069e+01 -8.95828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33235e+04 -1.49190e+04 -1.22908e+05 3.06205e+04 -9.22876e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 4.16137e+01 1.97700e-04 DD step 123259999 load imb.: force 22.3% Step Time Lambda 123260000 2465200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98770e+03 1.19882e+04 1.52927e+01 5.00723e+01 -8.87607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43379e+04 -1.50869e+04 -1.23144e+05 3.03961e+04 -9.27482e+04 Temperature Pressure (bar) Constr. rmsd 2.97703e+02 -4.76859e+01 1.92354e-04 DD step 123264999 load imb.: force 19.3% Step Time Lambda 123265000 2465300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02512e+03 1.18006e+04 1.78282e+01 3.75073e+01 -8.93264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38196e+04 -1.51110e+04 -1.23376e+05 3.01947e+04 -9.31811e+04 Temperature Pressure (bar) Constr. rmsd 2.95730e+02 -4.87473e+01 1.87764e-04 DD step 123269999 load imb.: force 26.6% Step Time Lambda 123270000 2465400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97383e+03 1.17748e+04 1.75149e+01 5.46813e+01 -8.96326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35177e+04 -1.49090e+04 -1.23239e+05 3.04772e+04 -9.27614e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 -5.96388e+01 1.99275e-04 DD step 123274999 load imb.: force 22.3% Step Time Lambda 123275000 2465500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10880e+03 1.17451e+04 2.24085e+01 6.69164e+01 -8.92517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42270e+04 -1.49512e+04 -1.23487e+05 3.07349e+04 -9.27518e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 8.63774e+01 2.05675e-04 DD step 123279999 load imb.: force 23.4% Step Time Lambda 123280000 2465600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07975e+03 1.17838e+04 1.71143e+01 5.25216e+01 -8.92318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38171e+04 -1.50700e+04 -1.23186e+05 3.06588e+04 -9.25268e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 2.33677e+01 2.07752e-04 DD step 123284999 load imb.: force 23.6% Step Time Lambda 123285000 2465700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98175e+03 1.21300e+04 1.14836e+01 4.91946e+01 -8.95535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.51649e+04 -1.23981e+05 3.11985e+04 -9.27824e+04 Temperature Pressure (bar) Constr. rmsd 3.05561e+02 1.99521e+01 1.97832e-04 DD step 123289999 load imb.: force 19.9% Step Time Lambda 123290000 2465800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82917e+03 1.21647e+04 1.88031e+01 6.10411e+01 -8.92254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40573e+04 -1.51209e+04 -1.23330e+05 3.04416e+04 -9.28883e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 -4.49189e+01 1.92895e-04 DD step 123294999 load imb.: force 23.0% Step Time Lambda 123295000 2465900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00218e+03 1.17450e+04 1.78094e+01 5.54999e+01 -8.98234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33483e+04 -1.48569e+04 -1.23208e+05 3.09176e+04 -9.22905e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 9.65994e+00 1.92073e-04 DD step 123299999 load imb.: force 23.2% Step Time Lambda 123300000 2466000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99530e+03 1.21960e+04 1.94588e+01 5.07306e+01 -8.94039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40376e+04 -1.52692e+04 -1.23449e+05 3.02843e+04 -9.31648e+04 Temperature Pressure (bar) Constr. rmsd 2.96608e+02 -1.08255e+02 1.85666e-04 DD step 123304999 load imb.: force 20.9% Step Time Lambda 123305000 2466100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23124e+03 1.21450e+04 2.49590e+01 3.91666e+01 -8.88462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49938e+04 -1.50610e+04 -1.23461e+05 3.02534e+04 -9.32073e+04 Temperature Pressure (bar) Constr. rmsd 2.96305e+02 1.70150e+02 2.02619e-04 DD step 123309999 load imb.: force 23.0% Step Time Lambda 123310000 2466200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04468e+03 1.19029e+04 2.14875e+01 5.94687e+01 -8.94786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44808e+04 -1.51172e+04 -1.24048e+05 3.02393e+04 -9.38088e+04 Temperature Pressure (bar) Constr. rmsd 2.96167e+02 -2.30040e+01 1.94453e-04 DD step 123314999 load imb.: force 22.8% Step Time Lambda 123315000 2466300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02945e+03 1.18953e+04 1.62188e+01 4.94299e+01 -8.93346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40414e+04 -1.50793e+04 -1.23465e+05 3.05967e+04 -9.28681e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 3.98800e+01 1.95071e-04 DD step 123319999 load imb.: force 21.5% Step Time Lambda 123320000 2466400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15909e+03 1.19100e+04 2.54682e+01 6.85835e+01 -8.97504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38944e+04 -1.50171e+04 -1.23499e+05 3.07508e+04 -9.27479e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -1.05670e+02 1.94097e-04 DD step 123324999 load imb.: force 20.4% Step Time Lambda 123325000 2466500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00052e+03 1.17300e+04 1.69581e+01 6.68586e+01 -8.94731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.49219e+04 -1.23376e+05 3.05362e+04 -9.28402e+04 Temperature Pressure (bar) Constr. rmsd 2.99075e+02 -2.49989e+00 1.96860e-04 DD step 123329999 load imb.: force 24.9% Step Time Lambda 123330000 2466600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10918e+03 1.19934e+04 2.95155e+01 6.42675e+01 -8.97052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38057e+04 -1.49418e+04 -1.23256e+05 3.05854e+04 -9.26710e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -3.92729e+01 2.08870e-04 DD step 123334999 load imb.: force 24.7% Step Time Lambda 123335000 2466700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12749e+03 1.20931e+04 1.19877e+01 3.82637e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40474e+04 -1.50696e+04 -1.23228e+05 3.07825e+04 -9.24459e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 -5.47897e+01 1.96515e-04 DD step 123339999 load imb.: force 19.7% Step Time Lambda 123340000 2466800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96143e+03 1.16909e+04 2.25118e+01 5.91703e+01 -9.00191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37147e+04 -1.48493e+04 -1.23849e+05 3.05310e+04 -9.33181e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -1.45182e+00 1.99196e-04 DD step 123344999 load imb.: force 21.7% Step Time Lambda 123345000 2466900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83876e+03 1.18170e+04 2.03092e+01 7.31268e+01 -8.96784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40402e+04 -1.50486e+04 -1.24018e+05 3.05551e+04 -9.34629e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 -7.18468e+01 1.94856e-04 DD step 123349999 load imb.: force 25.9% Step Time Lambda 123350000 2467000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04802e+03 1.19172e+04 1.80006e+01 6.73780e+01 -8.94937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42245e+04 -1.50903e+04 -1.23758e+05 3.03566e+04 -9.34013e+04 Temperature Pressure (bar) Constr. rmsd 2.97316e+02 5.35748e+01 1.83423e-04 DD step 123354999 load imb.: force 24.0% Step Time Lambda 123355000 2467100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04233e+03 1.17057e+04 2.94805e+01 6.69048e+01 -8.96414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34994e+04 -1.49147e+04 -1.23211e+05 3.08097e+04 -9.24014e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 1.43051e+01 1.91337e-04 DD step 123359999 load imb.: force 24.7% Step Time Lambda 123360000 2467200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02377e+03 1.19909e+04 2.56393e+01 4.98577e+01 -8.92599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46716e+04 -1.51339e+04 -1.23975e+05 3.08339e+04 -9.31413e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 3.64848e+01 2.13849e-04 DD step 123364999 load imb.: force 25.3% Step Time Lambda 123365000 2467300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13458e+03 1.17134e+04 1.16787e+01 3.89130e+01 -8.97606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40552e+04 -1.50116e+04 -1.23929e+05 3.09266e+04 -9.30022e+04 Temperature Pressure (bar) Constr. rmsd 3.02899e+02 -4.45642e+00 1.97113e-04 DD step 123369999 load imb.: force 23.5% Step Time Lambda 123370000 2467400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84428e+03 1.20711e+04 1.85040e+01 7.06000e+01 -8.88574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43777e+04 -1.50416e+04 -1.23272e+05 3.05946e+04 -9.26777e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -4.02867e+01 1.94850e-04 DD step 123374999 load imb.: force 21.0% Step Time Lambda 123375000 2467500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10327e+03 1.18350e+04 2.12077e+01 4.82170e+01 -8.93351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37289e+04 -1.50531e+04 -1.23109e+05 3.04204e+04 -9.26890e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 -4.17276e+01 1.97715e-04 DD step 123379999 load imb.: force 20.1% Step Time Lambda 123380000 2467600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02420e+03 1.19110e+04 1.21450e+01 5.35203e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38173e+04 -1.50144e+04 -1.23213e+05 3.09004e+04 -9.23124e+04 Temperature Pressure (bar) Constr. rmsd 3.02642e+02 6.52184e+01 2.03362e-04 DD step 123384999 load imb.: force 22.9% Step Time Lambda 123385000 2467700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07516e+03 1.19420e+04 3.32809e+01 4.96821e+01 -8.90006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36974e+04 -1.50021e+04 -1.22600e+05 3.07091e+04 -9.18909e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 -2.57743e+01 1.90322e-04 DD step 123389999 load imb.: force 21.1% Step Time Lambda 123390000 2467800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15794e+03 1.20799e+04 3.60350e+01 5.89562e+01 -8.95311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41658e+04 -1.51036e+04 -1.23468e+05 3.01672e+04 -9.33005e+04 Temperature Pressure (bar) Constr. rmsd 2.95461e+02 8.58580e+00 1.82903e-04 DD step 123394999 load imb.: force 21.5% Step Time Lambda 123395000 2467900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95767e+03 1.18797e+04 2.18975e+01 5.53659e+01 -8.97765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38102e+04 -1.49131e+04 -1.23585e+05 3.08351e+04 -9.27502e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 -1.42557e+01 1.90862e-04 DD step 123399999 load imb.: force 20.3% Step Time Lambda 123400000 2468000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17221e+03 1.19459e+04 1.42852e+01 5.16421e+01 -8.94971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32989e+04 -1.49234e+04 -1.22535e+05 3.10751e+04 -9.14602e+04 Temperature Pressure (bar) Constr. rmsd 3.04353e+02 -1.22906e+00 2.00781e-04 DD step 123404999 load imb.: force 24.1% Step Time Lambda 123405000 2468100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88321e+03 1.18056e+04 1.89425e+01 4.67465e+01 -8.95674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39619e+04 -1.48660e+04 -1.23641e+05 3.10193e+04 -9.26216e+04 Temperature Pressure (bar) Constr. rmsd 3.03806e+02 3.45207e+01 1.96249e-04 DD step 123409999 load imb.: force 21.9% Step Time Lambda 123410000 2468200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05764e+03 1.17400e+04 2.14052e+01 5.12205e+01 -8.97674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36224e+04 -1.49181e+04 -1.23438e+05 3.05407e+04 -9.28969e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 2.98592e+01 1.94836e-04 DD step 123414999 load imb.: force 23.6% Step Time Lambda 123415000 2468300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07301e+03 1.18941e+04 6.95438e+00 6.89984e+01 -8.89900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43379e+04 -1.49133e+04 -1.23198e+05 3.08986e+04 -9.22996e+04 Temperature Pressure (bar) Constr. rmsd 3.02624e+02 1.12304e+02 2.09303e-04 DD step 123419999 load imb.: force 21.2% Step Time Lambda 123420000 2468400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05093e+03 1.18407e+04 2.27370e+01 6.08188e+01 -8.90218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42122e+04 -1.50180e+04 -1.23277e+05 3.04261e+04 -9.28507e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 -7.29505e+00 1.94458e-04 DD step 123424999 load imb.: force 20.0% Step Time Lambda 123425000 2468500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26144e+03 1.20319e+04 9.85207e+00 6.22547e+01 -8.92341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39764e+04 -1.51839e+04 -1.23029e+05 3.04660e+04 -9.25630e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 -2.54806e+01 2.00486e-04 DD step 123429999 load imb.: force 22.9% Step Time Lambda 123430000 2468600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13574e+03 1.18688e+04 2.63588e+01 6.74387e+01 -8.91611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32389e+04 -1.48652e+04 -1.22167e+05 3.12638e+04 -9.09030e+04 Temperature Pressure (bar) Constr. rmsd 3.06201e+02 -9.76653e+00 2.00617e-04 DD step 123434999 load imb.: force 21.8% Step Time Lambda 123435000 2468700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18417e+03 1.18442e+04 1.78840e+01 5.84808e+01 -8.92052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33468e+04 -1.49902e+04 -1.22438e+05 3.08040e+04 -9.16335e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 3.05802e+00 1.91401e-04 DD step 123439999 load imb.: force 26.7% Step Time Lambda 123440000 2468800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95783e+03 1.19681e+04 3.43851e+01 4.46676e+01 -8.93341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37655e+04 -1.49125e+04 -1.23007e+05 3.03278e+04 -9.26793e+04 Temperature Pressure (bar) Constr. rmsd 2.97034e+02 -1.76888e+01 1.94483e-04 DD step 123444999 load imb.: force 22.1% Step Time Lambda 123445000 2468900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06359e+03 1.15365e+04 1.11120e+01 6.74654e+01 -8.91712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33769e+04 -1.48637e+04 -1.22733e+05 3.10797e+04 -9.16534e+04 Temperature Pressure (bar) Constr. rmsd 3.04398e+02 5.59104e+01 2.04149e-04 DD step 123449999 load imb.: force 25.9% Step Time Lambda 123450000 2469000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92370e+03 1.19448e+04 1.72839e+01 6.36533e+01 -8.95159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38049e+04 -1.50679e+04 -1.23439e+05 3.04920e+04 -9.29473e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 2.54677e+01 1.90531e-04 DD step 123454999 load imb.: force 23.0% Step Time Lambda 123455000 2469100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86191e+03 1.19249e+04 2.46949e+01 6.55086e+01 -8.92740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34448e+04 -1.48894e+04 -1.22731e+05 3.06120e+04 -9.21191e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 -2.92194e+00 1.91784e-04 DD step 123459999 load imb.: force 24.6% Step Time Lambda 123460000 2469200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07670e+03 1.19590e+04 2.80026e+01 4.12243e+01 -8.96577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44146e+04 -1.50525e+04 -1.24020e+05 3.07255e+04 -9.32944e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 5.35410e+00 2.05133e-04 DD step 123464999 load imb.: force 24.5% Step Time Lambda 123465000 2469300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00798e+03 1.20459e+04 1.80197e+01 6.21688e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40259e+04 -1.50906e+04 -1.23357e+05 3.03688e+04 -9.29883e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 -1.16303e+01 1.95614e-04 DD step 123469999 load imb.: force 22.5% Step Time Lambda 123470000 2469400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95617e+03 1.19418e+04 2.26514e+01 6.88264e+01 -8.95013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42514e+04 -1.49105e+04 -1.23674e+05 3.10050e+04 -9.26687e+04 Temperature Pressure (bar) Constr. rmsd 3.03666e+02 1.03325e+01 1.98114e-04 DD step 123474999 load imb.: force 23.4% Step Time Lambda 123475000 2469500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13596e+03 1.18172e+04 2.17515e+01 6.95388e+01 -8.95000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37100e+04 -1.50119e+04 -1.23177e+05 3.07950e+04 -9.23825e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 -3.39491e+01 1.92732e-04 DD step 123479999 load imb.: force 24.3% Step Time Lambda 123480000 2469600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12807e+03 1.18985e+04 3.10814e+01 6.25061e+01 -8.93448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36958e+04 -1.52581e+04 -1.23179e+05 3.09879e+04 -9.21907e+04 Temperature Pressure (bar) Constr. rmsd 3.03499e+02 -1.03473e+02 2.03758e-04 DD step 123484999 load imb.: force 19.5% Step Time Lambda 123485000 2469700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02003e+03 1.18472e+04 7.53948e+00 5.86479e+01 -8.88971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38863e+04 -1.49863e+04 -1.22836e+05 3.05762e+04 -9.22602e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 -1.54431e+01 1.97005e-04 DD step 123489999 load imb.: force 25.5% Step Time Lambda 123490000 2469800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88294e+03 1.19813e+04 4.00290e+01 4.28455e+01 -8.90467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37701e+04 -1.49265e+04 -1.22796e+05 3.05277e+04 -9.22686e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 -1.17285e+02 1.90328e-04 DD step 123494999 load imb.: force 24.3% Step Time Lambda 123495000 2469900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95081e+03 1.18257e+04 8.27968e+00 5.29646e+01 -8.88773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37525e+04 -1.50072e+04 -1.22799e+05 3.05928e+04 -9.22064e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 3.65750e+01 1.98119e-04 DD step 123499999 load imb.: force 21.8% Step Time Lambda 123500000 2470000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93075e+03 1.20510e+04 2.64185e+01 5.99705e+01 -8.86095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41698e+04 -1.50355e+04 -1.22747e+05 3.10492e+04 -9.16975e+04 Temperature Pressure (bar) Constr. rmsd 3.04099e+02 -2.03910e+01 1.98341e-04 DD step 123504999 load imb.: force 22.2% Step Time Lambda 123505000 2470100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07355e+03 1.19768e+04 3.51002e+01 4.41012e+01 -8.86993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42188e+04 -1.50219e+04 -1.22810e+05 3.05225e+04 -9.22879e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 -3.01059e+01 1.93427e-04 DD step 123509999 load imb.: force 23.5% Step Time Lambda 123510000 2470200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07277e+03 1.19582e+04 8.79389e+00 5.87492e+01 -8.88766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41940e+04 -1.51000e+04 -1.23072e+05 3.06742e+04 -9.23979e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -6.74810e+01 1.95667e-04 DD step 123514999 load imb.: force 23.6% Step Time Lambda 123515000 2470300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10396e+03 1.19400e+04 1.81447e+01 5.48229e+01 -8.91271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48089e+04 -1.50472e+04 -1.23866e+05 3.07476e+04 -9.31186e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 9.85221e+01 1.96028e-04 DD step 123519999 load imb.: force 20.0% Step Time Lambda 123520000 2470400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08098e+03 1.18559e+04 2.34412e+01 9.09379e+01 -8.92585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37176e+04 -1.49929e+04 -1.22918e+05 3.03270e+04 -9.25908e+04 Temperature Pressure (bar) Constr. rmsd 2.97026e+02 -8.51356e+01 1.86922e-04 DD step 123524999 load imb.: force 21.1% Step Time Lambda 123525000 2470500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08547e+03 1.19378e+04 1.54714e+01 5.56678e+01 -8.93698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37909e+04 -1.50503e+04 -1.23117e+05 3.10009e+04 -9.21158e+04 Temperature Pressure (bar) Constr. rmsd 3.03626e+02 3.38866e+01 1.95024e-04 DD step 123529999 load imb.: force 24.0% Step Time Lambda 123530000 2470600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14050e+03 1.20490e+04 1.04421e+01 4.84819e+01 -8.90730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40935e+04 -1.51811e+04 -1.23099e+05 3.12292e+04 -9.18700e+04 Temperature Pressure (bar) Constr. rmsd 3.05862e+02 8.47007e+01 2.04081e-04 DD step 123534999 load imb.: force 22.8% Step Time Lambda 123535000 2470700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15697e+03 1.20347e+04 1.60610e+01 5.51020e+01 -8.90635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43718e+04 -1.50802e+04 -1.23253e+05 3.07733e+04 -9.24794e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 3.52823e+00 2.07814e-04 DD step 123539999 load imb.: force 24.2% Step Time Lambda 123540000 2470800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20417e+03 1.19629e+04 1.58032e+01 5.40445e+01 -8.93709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43162e+04 -1.51193e+04 -1.23570e+05 3.07972e+04 -9.27723e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 -3.17612e+01 1.96733e-04 DD step 123544999 load imb.: force 25.7% Step Time Lambda 123545000 2470900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82171e+03 1.17828e+04 1.79688e+01 5.82157e+01 -8.89988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40755e+04 -1.48121e+04 -1.23206e+05 3.05347e+04 -9.26710e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 -2.55121e+01 1.99015e-04 DD step 123549999 load imb.: force 20.1% Step Time Lambda 123550000 2471000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07495e+03 1.17407e+04 2.49363e+01 5.79671e+01 -8.88313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38665e+04 -1.50247e+04 -1.22824e+05 3.07078e+04 -9.21162e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 5.15122e+01 1.95345e-04 DD step 123554999 load imb.: force 22.0% Step Time Lambda 123555000 2471100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13106e+03 1.18421e+04 2.24294e+01 7.74250e+01 -8.91766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41742e+04 -1.51667e+04 -1.23445e+05 3.09006e+04 -9.25440e+04 Temperature Pressure (bar) Constr. rmsd 3.02644e+02 -8.23013e-01 1.89063e-04 DD step 123559999 load imb.: force 24.7% Step Time Lambda 123560000 2471200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87498e+03 1.20418e+04 2.02112e+01 5.24309e+01 -8.94250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45346e+04 -1.50290e+04 -1.23999e+05 3.09146e+04 -9.30846e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 8.11733e+01 2.08994e-04 DD step 123564999 load imb.: force 24.1% Step Time Lambda 123565000 2471300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02157e+03 1.17885e+04 1.37639e+01 6.04497e+01 -8.88027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35927e+04 -1.50086e+04 -1.22520e+05 3.06777e+04 -9.18421e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -2.46690e+01 2.05047e-04 DD step 123569999 load imb.: force 24.4% Step Time Lambda 123570000 2471400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07171e+03 1.19508e+04 1.44993e+01 6.19002e+01 -8.94830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37597e+04 -1.49814e+04 -1.23125e+05 3.09826e+04 -9.21426e+04 Temperature Pressure (bar) Constr. rmsd 3.03447e+02 2.90358e+00 1.99051e-04 DD step 123574999 load imb.: force 20.4% Step Time Lambda 123575000 2471500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94487e+03 1.19677e+04 1.35516e+01 6.61972e+01 -8.92879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38806e+04 -1.50586e+04 -1.23235e+05 3.04624e+04 -9.27724e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 6.81668e+01 1.92261e-04 DD step 123579999 load imb.: force 25.9% Step Time Lambda 123580000 2471600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99301e+03 1.18175e+04 1.31536e+01 6.15193e+01 -8.91827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36624e+04 -1.48213e+04 -1.22781e+05 3.07288e+04 -9.20524e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 1.00422e+01 2.11694e-04 DD step 123584999 load imb.: force 21.8% Step Time Lambda 123585000 2471700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01882e+03 1.21844e+04 2.44103e+01 5.93558e+01 -8.96913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38708e+04 -1.51502e+04 -1.23425e+05 3.08322e+04 -9.25931e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 -9.99694e+01 1.99477e-04 DD step 123589999 load imb.: force 23.8% Step Time Lambda 123590000 2471800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98204e+03 1.20350e+04 1.42239e+01 7.73345e+01 -8.93964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.50679e+04 -1.23230e+05 3.00341e+04 -9.31961e+04 Temperature Pressure (bar) Constr. rmsd 2.94158e+02 -1.33643e+01 1.97008e-04 DD step 123594999 load imb.: force 22.9% Step Time Lambda 123595000 2471900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03685e+03 1.18614e+04 1.10393e+01 7.19054e+01 -8.85195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36039e+04 -1.49699e+04 -1.22112e+05 3.05626e+04 -9.15495e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 -8.57704e+01 1.93746e-04 DD step 123599999 load imb.: force 25.7% Step Time Lambda 123600000 2472000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97503e+03 1.20857e+04 2.18281e+01 5.37895e+01 -8.87984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41461e+04 -1.49774e+04 -1.22786e+05 3.09511e+04 -9.18345e+04 Temperature Pressure (bar) Constr. rmsd 3.03139e+02 1.21888e+01 2.00830e-04 DD step 123604999 load imb.: force 25.1% Step Time Lambda 123605000 2472100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97263e+03 1.19045e+04 1.66791e+01 5.72929e+01 -8.90802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39864e+04 -1.49451e+04 -1.23061e+05 3.08587e+04 -9.22020e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 9.22719e+00 2.01163e-04 DD step 123609999 load imb.: force 21.3% Step Time Lambda 123610000 2472200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12948e+03 1.20460e+04 1.26796e+01 5.14840e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39318e+04 -1.51589e+04 -1.23017e+05 3.01333e+04 -9.28839e+04 Temperature Pressure (bar) Constr. rmsd 2.95129e+02 -6.56087e+01 1.97266e-04 DD step 123614999 load imb.: force 24.8% Step Time Lambda 123615000 2472300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17613e+03 1.19844e+04 2.43463e+01 6.43983e+01 -8.95623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48073e+04 -1.52225e+04 -1.24343e+05 3.08031e+04 -9.35397e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 -2.55077e+01 2.02839e-04 DD step 123619999 load imb.: force 22.2% Step Time Lambda 123620000 2472400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92203e+03 1.18665e+04 3.00298e+01 8.24356e+01 -8.91513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38784e+04 -1.48447e+04 -1.22974e+05 3.05345e+04 -9.24390e+04 Temperature Pressure (bar) Constr. rmsd 2.99058e+02 -3.57993e+00 1.90486e-04 Writing checkpoint, step 123623460 at Sat Apr 4 20:54:02 2015 DD step 123624999 load imb.: force 23.8% Step Time Lambda 123625000 2472500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04141e+03 1.18637e+04 1.04370e+01 5.76143e+01 -8.91068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39490e+04 -1.49897e+04 -1.23072e+05 3.06332e+04 -9.24392e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 1.64314e+01 1.96403e-04 DD step 123629999 load imb.: force 22.5% Step Time Lambda 123630000 2472600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15105e+03 1.19441e+04 2.12441e+01 4.69486e+01 -8.92555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39551e+04 -1.49799e+04 -1.23027e+05 3.07546e+04 -9.22726e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 1.26504e+01 1.88922e-04 DD step 123634999 load imb.: force 22.4% Step Time Lambda 123635000 2472700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04812e+03 1.17238e+04 3.24701e+01 7.24139e+01 -8.94481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34370e+04 -1.50591e+04 -1.23067e+05 3.01461e+04 -9.29213e+04 Temperature Pressure (bar) Constr. rmsd 2.95254e+02 1.00058e+02 1.95491e-04 DD step 123639999 load imb.: force 25.7% Step Time Lambda 123640000 2472800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05009e+03 1.17146e+04 2.03576e+01 3.17130e+01 -8.93181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36315e+04 -1.49640e+04 -1.23097e+05 3.04129e+04 -9.26840e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 -5.63403e+01 2.04026e-04 DD step 123644999 load imb.: force 24.4% Step Time Lambda 123645000 2472900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94882e+03 1.20283e+04 1.64500e+01 4.14638e+01 -8.92337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41311e+04 -1.50508e+04 -1.23381e+05 3.05090e+04 -9.28715e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 -1.48715e+01 1.92231e-04 DD step 123649999 load imb.: force 22.3% Step Time Lambda 123650000 2473000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27498e+03 1.19094e+04 1.88783e+01 6.63631e+01 -8.93991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40201e+04 -1.50361e+04 -1.23186e+05 3.06449e+04 -9.25407e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 -1.15558e+02 2.07404e-04 DD step 123654999 load imb.: force 27.3% Step Time Lambda 123655000 2473100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24207e+03 1.20024e+04 1.14862e+01 6.69355e+01 -8.94521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41994e+04 -1.52616e+04 -1.23590e+05 3.03470e+04 -9.32432e+04 Temperature Pressure (bar) Constr. rmsd 2.97222e+02 5.92728e+01 1.94857e-04 DD step 123659999 load imb.: force 24.1% Step Time Lambda 123660000 2473200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29964e+03 1.17525e+04 1.47770e+01 5.01914e+01 -8.94469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35181e+04 -1.50840e+04 -1.22932e+05 3.08179e+04 -9.21140e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 7.80697e+01 2.02277e-04 DD step 123664999 load imb.: force 24.9% Step Time Lambda 123665000 2473300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80633e+03 1.17274e+04 9.16840e+00 7.35454e+01 -8.91342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.47683e+04 -1.23390e+05 3.05258e+04 -9.28647e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 4.47041e+01 1.96414e-04 DD step 123669999 load imb.: force 23.2% Step Time Lambda 123670000 2473400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03972e+03 1.17288e+04 3.33341e+01 5.24410e+01 -8.97021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40547e+04 -1.49494e+04 -1.23852e+05 3.07140e+04 -9.31378e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 1.08538e+02 2.01530e-04 DD step 123674999 load imb.: force 21.6% Step Time Lambda 123675000 2473500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12313e+03 1.19470e+04 2.10804e+01 4.91356e+01 -8.95081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39746e+04 -1.50399e+04 -1.23382e+05 3.01134e+04 -9.32689e+04 Temperature Pressure (bar) Constr. rmsd 2.94933e+02 -3.80580e+01 1.96119e-04 DD step 123679999 load imb.: force 21.4% Step Time Lambda 123680000 2473600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03491e+03 1.19232e+04 1.88376e+01 5.67779e+01 -8.90910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.51033e+04 -1.23627e+05 3.06172e+04 -9.30098e+04 Temperature Pressure (bar) Constr. rmsd 2.99869e+02 -1.46747e+01 1.94235e-04 DD step 123684999 load imb.: force 25.3% Step Time Lambda 123685000 2473700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05320e+03 1.20771e+04 2.19393e+01 5.08162e+01 -8.91742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39570e+04 -1.50212e+04 -1.22949e+05 3.06008e+04 -9.23486e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 -2.76266e+01 1.85358e-04 DD step 123689999 load imb.: force 25.6% Step Time Lambda 123690000 2473800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05278e+03 1.17988e+04 1.63645e+01 4.12426e+01 -8.94468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38284e+04 -1.50066e+04 -1.23373e+05 3.03608e+04 -9.30119e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 3.51660e+01 1.95244e-04 DD step 123694999 load imb.: force 24.1% Step Time Lambda 123695000 2473900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13494e+03 1.16957e+04 2.12263e+01 6.31267e+01 -8.95262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39991e+04 -1.51700e+04 -1.23780e+05 3.05183e+04 -9.32620e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -1.34113e+01 1.93398e-04 DD step 123699999 load imb.: force 21.1% Step Time Lambda 123700000 2474000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93517e+03 1.19039e+04 1.95192e+01 5.30343e+01 -8.93734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40693e+04 -1.51243e+04 -1.23655e+05 3.04205e+04 -9.32349e+04 Temperature Pressure (bar) Constr. rmsd 2.97942e+02 -5.63878e+01 2.07962e-04 DD step 123704999 load imb.: force 23.9% Step Time Lambda 123705000 2474100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10270e+03 1.17535e+04 1.35969e+01 6.81002e+01 -8.89576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36564e+04 -1.51000e+04 -1.22776e+05 3.10792e+04 -9.16970e+04 Temperature Pressure (bar) Constr. rmsd 3.04393e+02 -1.53422e+01 1.97198e-04 DD step 123709999 load imb.: force 28.0% Step Time Lambda 123710000 2474200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00714e+03 1.17906e+04 1.22564e+01 6.30199e+01 -8.96681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37559e+04 -1.49880e+04 -1.23539e+05 3.03846e+04 -9.31544e+04 Temperature Pressure (bar) Constr. rmsd 2.97590e+02 -4.12596e+01 1.96828e-04 DD step 123714999 load imb.: force 25.2% Step Time Lambda 123715000 2474300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15204e+03 1.17625e+04 3.24483e+01 5.18282e+01 -8.90133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40605e+04 -1.50568e+04 -1.23132e+05 3.00918e+04 -9.30400e+04 Temperature Pressure (bar) Constr. rmsd 2.94723e+02 7.66349e+01 1.97976e-04 DD step 123719999 load imb.: force 26.1% Step Time Lambda 123720000 2474400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15403e+03 1.19916e+04 2.40599e+01 4.70059e+01 -8.90332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41797e+04 -1.51603e+04 -1.23156e+05 3.05538e+04 -9.26026e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 7.88114e+01 1.95677e-04 DD step 123724999 load imb.: force 22.9% Step Time Lambda 123725000 2474500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29734e+03 1.19809e+04 2.67782e+01 8.13437e+01 -8.97391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39453e+04 -1.51007e+04 -1.23399e+05 3.02565e+04 -9.31423e+04 Temperature Pressure (bar) Constr. rmsd 2.96335e+02 -4.25597e+01 2.07193e-04 DD step 123729999 load imb.: force 20.9% Step Time Lambda 123730000 2474600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93508e+03 1.19950e+04 1.65583e+01 6.32721e+01 -8.94903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36873e+04 -1.49244e+04 -1.23092e+05 3.08118e+04 -9.22802e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 -2.55821e-01 2.10481e-04 DD step 123734999 load imb.: force 20.7% Step Time Lambda 123735000 2474700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08834e+03 1.18617e+04 1.62682e+01 4.13350e+01 -8.93545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38012e+04 -1.49847e+04 -1.23133e+05 3.06736e+04 -9.24592e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -1.04854e+01 2.05420e-04 DD step 123739999 load imb.: force 22.7% Step Time Lambda 123740000 2474800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13238e+03 1.18653e+04 1.36850e+01 7.09509e+01 -8.98209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36735e+04 -1.50403e+04 -1.23452e+05 3.03414e+04 -9.31110e+04 Temperature Pressure (bar) Constr. rmsd 2.97167e+02 -9.46968e+01 1.95883e-04 DD step 123744999 load imb.: force 22.1% Step Time Lambda 123745000 2474900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98822e+03 1.19676e+04 2.09120e+01 4.32212e+01 -8.95411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43092e+04 -1.49908e+04 -1.23821e+05 3.13091e+04 -9.25121e+04 Temperature Pressure (bar) Constr. rmsd 3.06645e+02 7.16294e+00 2.06396e-04 DD step 123749999 load imb.: force 18.7% Step Time Lambda 123750000 2475000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95224e+03 1.20701e+04 2.73008e+01 4.46497e+01 -8.95602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40722e+04 -1.50405e+04 -1.23579e+05 3.06957e+04 -9.28831e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 -8.90255e+01 2.03758e-04 DD step 123754999 load imb.: force 25.4% Step Time Lambda 123755000 2475100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98810e+03 1.20285e+04 2.34681e+01 5.78750e+01 -8.89301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41787e+04 -1.51731e+04 -1.23184e+05 3.05557e+04 -9.26283e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 -4.05589e+01 1.93766e-04 DD step 123759999 load imb.: force 20.5% Step Time Lambda 123760000 2475200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03498e+03 1.18399e+04 1.82253e+01 4.28223e+01 -8.98211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29751e+04 -1.49515e+04 -1.22812e+05 3.08178e+04 -9.19940e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -4.82679e+00 1.92306e-04 DD step 123764999 load imb.: force 23.1% Step Time Lambda 123765000 2475300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05877e+03 1.20007e+04 2.41824e+01 5.99178e+01 -8.92162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43230e+04 -1.51427e+04 -1.23538e+05 3.02665e+04 -9.32717e+04 Temperature Pressure (bar) Constr. rmsd 2.96434e+02 3.00082e+01 2.15023e-04 DD step 123769999 load imb.: force 25.4% Step Time Lambda 123770000 2475400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08119e+03 1.18707e+04 7.41971e+00 5.92614e+01 -8.95365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39583e+04 -1.50598e+04 -1.23536e+05 3.08746e+04 -9.26615e+04 Temperature Pressure (bar) Constr. rmsd 3.02390e+02 -2.45046e-01 2.05449e-04 DD step 123774999 load imb.: force 22.9% Step Time Lambda 123775000 2475500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75328e+03 1.19937e+04 1.72489e+01 5.65951e+01 -8.87111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40278e+04 -1.50913e+04 -1.23009e+05 3.06760e+04 -9.23334e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 -8.77311e+01 1.95259e-04 DD step 123779999 load imb.: force 23.4% Step Time Lambda 123780000 2475600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11338e+03 1.18762e+04 1.23545e+01 8.27880e+01 -8.83833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37094e+04 -1.48193e+04 -1.21827e+05 3.08335e+04 -9.09938e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 3.70682e+01 1.92187e-04 DD step 123784999 load imb.: force 22.5% Step Time Lambda 123785000 2475700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94750e+03 1.18555e+04 1.28627e+01 6.74267e+01 -8.87205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36003e+04 -1.49626e+04 -1.22400e+05 3.10089e+04 -9.13911e+04 Temperature Pressure (bar) Constr. rmsd 3.03705e+02 -1.02981e+02 1.98514e-04 DD step 123789999 load imb.: force 23.0% Step Time Lambda 123790000 2475800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01991e+03 1.18695e+04 2.77577e+01 4.51367e+01 -8.92528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36819e+04 -1.49014e+04 -1.22874e+05 3.04515e+04 -9.24223e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 -6.10682e+00 1.87807e-04 DD step 123794999 load imb.: force 28.2% Step Time Lambda 123795000 2475900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17592e+03 1.19109e+04 1.25276e+01 7.45511e+01 -8.92373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41371e+04 -1.50820e+04 -1.23282e+05 3.12709e+04 -9.20115e+04 Temperature Pressure (bar) Constr. rmsd 3.06271e+02 7.35846e+01 1.97533e-04 DD step 123799999 load imb.: force 22.9% Step Time Lambda 123800000 2476000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95105e+03 1.19327e+04 5.31713e+00 4.77687e+01 -8.93342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33695e+04 -1.48881e+04 -1.22655e+05 3.06560e+04 -9.19990e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 -4.84264e+01 1.83948e-04 DD step 123804999 load imb.: force 23.0% Step Time Lambda 123805000 2476100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96528e+03 1.20474e+04 1.46862e+01 5.74000e+01 -8.90686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41901e+04 -1.50979e+04 -1.23272e+05 3.11521e+04 -9.21197e+04 Temperature Pressure (bar) Constr. rmsd 3.05107e+02 3.73944e+01 2.08324e-04 DD step 123809999 load imb.: force 24.6% Step Time Lambda 123810000 2476200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07023e+03 1.20654e+04 1.38753e+01 5.08640e+01 -8.93878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34879e+04 -1.50958e+04 -1.22771e+05 3.08655e+04 -9.19057e+04 Temperature Pressure (bar) Constr. rmsd 3.02300e+02 -2.19816e+01 1.92166e-04 DD step 123814999 load imb.: force 22.6% Step Time Lambda 123815000 2476300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94621e+03 1.16912e+04 2.67832e+01 6.61496e+01 -8.96456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40426e+04 -1.49218e+04 -1.23880e+05 3.07920e+04 -9.30877e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 4.81531e+01 1.88200e-04 DD step 123819999 load imb.: force 22.2% Step Time Lambda 123820000 2476400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92745e+03 1.19251e+04 1.66161e+01 3.83015e+01 -8.95138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39009e+04 -1.49772e+04 -1.23484e+05 3.01183e+04 -9.33661e+04 Temperature Pressure (bar) Constr. rmsd 2.94982e+02 1.06205e+01 1.89337e-04 DD step 123824999 load imb.: force 20.1% Step Time Lambda 123825000 2476500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02630e+03 1.18999e+04 2.51984e+01 4.72507e+01 -8.87107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38044e+04 -1.49370e+04 -1.22453e+05 3.08132e+04 -9.16402e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 1.11882e+01 2.04884e-04 DD step 123829999 load imb.: force 24.9% Step Time Lambda 123830000 2476600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02065e+03 1.17744e+04 1.09904e+01 6.42068e+01 -8.89293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42263e+04 -1.49745e+04 -1.23260e+05 3.09234e+04 -9.23364e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 1.70958e+02 2.00829e-04 DD step 123834999 load imb.: force 27.9% Step Time Lambda 123835000 2476700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86700e+03 1.19243e+04 2.60629e+01 6.11287e+01 -8.91175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40230e+04 -1.49615e+04 -1.23224e+05 3.02405e+04 -9.29830e+04 Temperature Pressure (bar) Constr. rmsd 2.96178e+02 -6.93692e+01 1.96854e-04 DD step 123839999 load imb.: force 24.8% Step Time Lambda 123840000 2476800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05321e+03 1.19160e+04 1.80930e+01 6.17062e+01 -8.90336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40022e+04 -1.49366e+04 -1.22923e+05 3.07608e+04 -9.21626e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 5.36321e+00 1.92296e-04 DD step 123844999 load imb.: force 25.2% Step Time Lambda 123845000 2476900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93604e+03 1.20273e+04 1.84582e+01 7.11099e+01 -8.93980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41845e+04 -1.50772e+04 -1.23607e+05 3.02979e+04 -9.33088e+04 Temperature Pressure (bar) Constr. rmsd 2.96741e+02 1.49578e+01 1.94266e-04 DD step 123849999 load imb.: force 23.3% Step Time Lambda 123850000 2477000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11836e+03 1.18577e+04 2.29339e+01 7.67284e+01 -8.95505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.50613e+04 -1.23866e+05 3.07681e+04 -9.30978e+04 Temperature Pressure (bar) Constr. rmsd 3.01346e+02 6.13554e+01 1.91646e-04 DD step 123854999 load imb.: force 23.9% Step Time Lambda 123855000 2477100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05223e+03 1.19793e+04 2.02443e+01 6.40269e+01 -8.93663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41665e+04 -1.51249e+04 -1.23542e+05 3.05184e+04 -9.30235e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 2.81485e+01 1.86755e-04 DD step 123859999 load imb.: force 25.5% Step Time Lambda 123860000 2477200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04836e+03 1.22481e+04 2.86347e+01 7.77123e+01 -8.91071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41858e+04 -1.51350e+04 -1.23025e+05 3.05568e+04 -9.24684e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 -2.23916e+01 1.95046e-04 DD step 123864999 load imb.: force 24.9% Step Time Lambda 123865000 2477300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98566e+03 1.19899e+04 1.87172e+01 5.16730e+01 -8.95665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44454e+04 -1.50257e+04 -1.23992e+05 3.11695e+04 -9.28221e+04 Temperature Pressure (bar) Constr. rmsd 3.05277e+02 -3.63360e+01 2.05364e-04 DD step 123869999 load imb.: force 28.5% Step Time Lambda 123870000 2477400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11550e+03 1.16836e+04 1.88640e+01 5.19496e+01 -8.90881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40161e+04 -1.48859e+04 -1.23120e+05 3.11322e+04 -9.19879e+04 Temperature Pressure (bar) Constr. rmsd 3.04912e+02 2.45114e+01 2.12587e-04 DD step 123874999 load imb.: force 25.1% Step Time Lambda 123875000 2477500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97213e+03 1.19215e+04 6.76486e+00 5.10464e+01 -8.93601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39910e+04 -1.49568e+04 -1.23356e+05 3.03565e+04 -9.29999e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 7.21291e+01 1.93183e-04 DD step 123879999 load imb.: force 25.2% Step Time Lambda 123880000 2477600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18238e+03 1.18687e+04 1.61744e+01 6.14679e+01 -8.89325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39106e+04 -1.51513e+04 -1.22866e+05 3.00943e+04 -9.27715e+04 Temperature Pressure (bar) Constr. rmsd 2.94747e+02 -9.08658e+01 1.92799e-04 DD step 123884999 load imb.: force 21.6% Step Time Lambda 123885000 2477700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11745e+03 1.18024e+04 2.16235e+01 6.93710e+01 -8.91732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36509e+04 -1.49402e+04 -1.22754e+05 3.09189e+04 -9.18346e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 5.37005e+01 2.08061e-04 DD step 123889999 load imb.: force 27.6% Step Time Lambda 123890000 2477800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95071e+03 1.19407e+04 4.39309e+00 5.71681e+01 -8.93994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42465e+04 -1.50101e+04 -1.23703e+05 3.03050e+04 -9.33980e+04 Temperature Pressure (bar) Constr. rmsd 2.96810e+02 5.52391e+01 1.92941e-04 DD step 123894999 load imb.: force 29.0% Step Time Lambda 123895000 2477900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05914e+03 1.20271e+04 1.61603e+01 7.38359e+01 -8.91240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33962e+04 -1.51128e+04 -1.22457e+05 3.07554e+04 -9.17013e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 1.00957e+01 2.00302e-04 DD step 123899999 load imb.: force 23.7% Step Time Lambda 123900000 2478000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05070e+03 1.22327e+04 1.97054e+01 4.57129e+01 -8.97689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41472e+04 -1.50904e+04 -1.23658e+05 3.06594e+04 -9.29983e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 -1.65606e+01 2.05809e-04 DD step 123904999 load imb.: force 21.6% Step Time Lambda 123905000 2478100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97220e+03 1.19127e+04 1.52839e+01 5.62674e+01 -8.89679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34589e+04 -1.49728e+04 -1.22443e+05 3.06982e+04 -9.17450e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 -1.41903e+02 1.97221e-04 DD step 123909999 load imb.: force 22.1% Step Time Lambda 123910000 2478200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05547e+03 1.19603e+04 2.41751e+01 6.66821e+01 -8.86042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33088e+04 -1.50044e+04 -1.21811e+05 3.03352e+04 -9.14755e+04 Temperature Pressure (bar) Constr. rmsd 2.97106e+02 4.38222e+01 1.88822e-04 DD step 123914999 load imb.: force 22.0% Step Time Lambda 123915000 2478300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07577e+03 1.20520e+04 2.49470e+01 5.33677e+01 -8.93036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.50913e+04 -1.23464e+05 3.05168e+04 -9.29477e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 6.76556e+01 1.83902e-04 DD step 123919999 load imb.: force 20.6% Step Time Lambda 123920000 2478400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93667e+03 1.21462e+04 2.07164e+01 3.66092e+01 -8.93298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43123e+04 -1.50768e+04 -1.23579e+05 3.02622e+04 -9.33164e+04 Temperature Pressure (bar) Constr. rmsd 2.96391e+02 1.40639e+01 1.91269e-04 DD step 123924999 load imb.: force 23.8% Step Time Lambda 123925000 2478500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96396e+03 1.20049e+04 2.13744e+01 6.99735e+01 -8.93305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37376e+04 -1.50688e+04 -1.23077e+05 3.03081e+04 -9.27686e+04 Temperature Pressure (bar) Constr. rmsd 2.96840e+02 -1.23969e+02 1.93599e-04 DD step 123929999 load imb.: force 22.6% Step Time Lambda 123930000 2478600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90838e+03 1.20609e+04 2.12085e+01 4.77828e+01 -8.92216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47123e+04 -1.52073e+04 -1.24103e+05 3.04642e+04 -9.36387e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 2.09210e+01 1.94450e-04 DD step 123934999 load imb.: force 25.7% Step Time Lambda 123935000 2478700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98938e+03 1.22231e+04 2.96235e+01 8.30594e+01 -8.90041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46692e+04 -1.49827e+04 -1.23331e+05 3.03544e+04 -9.29764e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 7.65809e-01 1.93121e-04 DD step 123939999 load imb.: force 25.5% Step Time Lambda 123940000 2478800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01554e+03 1.19172e+04 2.91182e+01 6.73979e+01 -8.87203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50717e+04 -1.49878e+04 -1.23750e+05 3.04235e+04 -9.33270e+04 Temperature Pressure (bar) Constr. rmsd 2.97971e+02 3.65435e+01 1.99264e-04 DD step 123944999 load imb.: force 24.5% Step Time Lambda 123945000 2478900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03742e+03 1.20917e+04 3.16531e+01 6.06545e+01 -8.92837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41693e+04 -1.52382e+04 -1.23470e+05 3.10129e+04 -9.24569e+04 Temperature Pressure (bar) Constr. rmsd 3.03744e+02 -4.00093e+01 2.06429e-04 DD step 123949999 load imb.: force 22.4% Step Time Lambda 123950000 2479000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12080e+03 1.18084e+04 2.05719e+01 6.68429e+01 -8.86497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35521e+04 -1.50268e+04 -1.22212e+05 3.01069e+04 -9.21051e+04 Temperature Pressure (bar) Constr. rmsd 2.94870e+02 -7.17425e+01 1.94526e-04 DD step 123954999 load imb.: force 27.6% Step Time Lambda 123955000 2479100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14984e+03 1.19319e+04 2.21502e+01 6.25610e+01 -8.93274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35620e+04 -1.49556e+04 -1.22678e+05 3.01582e+04 -9.25202e+04 Temperature Pressure (bar) Constr. rmsd 2.95373e+02 5.89810e+01 1.92024e-04 DD step 123959999 load imb.: force 20.3% Step Time Lambda 123960000 2479200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23821e+03 1.18936e+04 1.43350e+01 5.63425e+01 -8.93155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39436e+04 -1.50617e+04 -1.23118e+05 3.04504e+04 -9.26679e+04 Temperature Pressure (bar) Constr. rmsd 2.98234e+02 -8.66562e-01 1.97783e-04 DD step 123964999 load imb.: force 25.2% Step Time Lambda 123965000 2479300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91729e+03 1.18441e+04 1.88808e+01 4.67481e+01 -8.90105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35361e+04 -1.49251e+04 -1.22645e+05 3.09608e+04 -9.16839e+04 Temperature Pressure (bar) Constr. rmsd 3.03234e+02 -7.06614e+01 2.00567e-04 DD step 123969999 load imb.: force 21.2% Step Time Lambda 123970000 2479400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86245e+03 1.18349e+04 1.09722e+01 8.14058e+01 -8.90857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35986e+04 -1.50353e+04 -1.22930e+05 3.08412e+04 -9.20886e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 5.17232e+01 1.91955e-04 DD step 123974999 load imb.: force 24.6% Step Time Lambda 123975000 2479500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00105e+03 1.19318e+04 2.96837e+01 7.12936e+01 -8.93320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39224e+04 -1.51397e+04 -1.23360e+05 3.05548e+04 -9.28054e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -4.61177e+01 2.00229e-04 DD step 123979999 load imb.: force 23.7% Step Time Lambda 123980000 2479600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06810e+03 1.19139e+04 1.58904e+01 6.21159e+01 -8.89342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40058e+04 -1.50322e+04 -1.22912e+05 3.06272e+04 -9.22850e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 -1.78990e+01 1.90620e-04 DD step 123984999 load imb.: force 23.5% Step Time Lambda 123985000 2479700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05958e+03 1.17596e+04 1.79305e+01 7.66928e+01 -8.91494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.49930e+04 -1.23156e+05 3.08160e+04 -9.23398e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 3.54366e+00 2.11761e-04 DD step 123989999 load imb.: force 28.3% Step Time Lambda 123990000 2479800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05674e+03 1.17531e+04 1.37006e+01 7.23583e+01 -8.95439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36306e+04 -1.49224e+04 -1.23201e+05 3.06362e+04 -9.25647e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 2.33906e+01 1.98148e-04 DD step 123994999 load imb.: force 24.6% Step Time Lambda 123995000 2479900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10110e+03 1.17909e+04 9.78954e+00 7.25379e+01 -8.92029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36110e+04 -1.49246e+04 -1.22764e+05 3.03022e+04 -9.24619e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 -2.40637e+00 1.81932e-04 DD step 123999999 load imb.: force 24.8% Step Time Lambda 124000000 2480000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99957e+03 1.18234e+04 2.58699e+01 6.68515e+01 -8.86533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39284e+04 -1.51701e+04 -1.22836e+05 3.07516e+04 -9.20845e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 -6.68311e+00 1.95726e-04 DD step 124004999 load imb.: force 22.1% Step Time Lambda 124005000 2480100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05211e+03 1.19871e+04 1.51200e+01 4.99003e+01 -8.87918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42905e+04 -1.51737e+04 -1.23152e+05 3.05349e+04 -9.26169e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 3.88524e+01 2.00723e-04 DD step 124009999 load imb.: force 24.1% Step Time Lambda 124010000 2480200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02924e+03 1.18546e+04 1.46118e+01 5.12116e+01 -8.92105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43945e+04 -1.50657e+04 -1.23721e+05 3.08089e+04 -9.29121e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 5.07890e+01 2.08894e-04 DD step 124014999 load imb.: force 26.6% Step Time Lambda 124015000 2480300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10552e+03 1.20075e+04 1.87566e+01 6.87748e+01 -8.89392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37894e+04 -1.49302e+04 -1.22458e+05 3.11492e+04 -9.13091e+04 Temperature Pressure (bar) Constr. rmsd 3.05078e+02 -2.66877e+01 1.97476e-04 DD step 124019999 load imb.: force 20.7% Step Time Lambda 124020000 2480400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06592e+03 1.20738e+04 1.63270e+01 6.33932e+01 -8.92756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45484e+04 -1.51651e+04 -1.23770e+05 3.04745e+04 -9.32952e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 4.45548e+01 2.01658e-04 DD step 124024999 load imb.: force 24.4% Step Time Lambda 124025000 2480500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16300e+03 1.18716e+04 8.59640e+00 4.98845e+01 -8.91965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41863e+04 -1.52025e+04 -1.23492e+05 3.08283e+04 -9.26639e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 -1.50158e+01 1.93044e-04 DD step 124029999 load imb.: force 21.5% Step Time Lambda 124030000 2480600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96064e+03 1.19696e+04 1.91254e+01 6.26799e+01 -8.91645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41226e+04 -1.50029e+04 -1.23278e+05 3.06306e+04 -9.26474e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 -1.05539e+01 2.16621e-04 DD step 124034999 load imb.: force 20.8% Step Time Lambda 124035000 2480700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98735e+03 1.19476e+04 2.53997e+01 7.18760e+01 -8.97062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38351e+04 -1.51243e+04 -1.23633e+05 3.07588e+04 -9.28746e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -2.45563e+01 1.97100e-04 DD step 124039999 load imb.: force 21.8% Step Time Lambda 124040000 2480800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14875e+03 1.20396e+04 1.57339e+01 5.47856e+01 -8.91873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38905e+04 -1.50719e+04 -1.22891e+05 3.05150e+04 -9.23759e+04 Temperature Pressure (bar) Constr. rmsd 2.98867e+02 2.91166e+01 2.06301e-04 DD step 124044999 load imb.: force 27.2% Step Time Lambda 124045000 2480900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91853e+03 1.19167e+04 2.10120e+01 5.76581e+01 -8.91922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36246e+04 -1.48833e+04 -1.22786e+05 3.10382e+04 -9.17480e+04 Temperature Pressure (bar) Constr. rmsd 3.03992e+02 -1.00023e+02 1.99140e-04 DD step 124049999 load imb.: force 18.7% Step Time Lambda 124050000 2481000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96336e+03 1.18799e+04 2.28259e+01 5.19385e+01 -8.89086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41428e+04 -1.49063e+04 -1.23040e+05 3.07841e+04 -9.22556e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -5.35415e+01 1.99568e-04 DD step 124054999 load imb.: force 25.7% Step Time Lambda 124055000 2481100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06800e+03 1.21476e+04 2.71421e+01 6.81022e+01 -8.89510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41985e+04 -1.51810e+04 -1.23020e+05 3.00658e+04 -9.29539e+04 Temperature Pressure (bar) Constr. rmsd 2.94467e+02 5.11162e+01 1.83167e-04 DD step 124059999 load imb.: force 25.3% Step Time Lambda 124060000 2481200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14204e+03 1.20592e+04 4.23998e+01 5.13659e+01 -8.91403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43839e+04 -1.51986e+04 -1.23428e+05 3.05805e+04 -9.28474e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 6.01872e+01 1.88360e-04 DD step 124064999 load imb.: force 22.4% Step Time Lambda 124065000 2481300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98762e+03 1.20350e+04 7.28471e+00 4.82148e+01 -8.89656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39774e+04 -1.50961e+04 -1.22961e+05 3.06417e+04 -9.23192e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 1.97647e+01 1.85254e-04 DD step 124069999 load imb.: force 22.6% Step Time Lambda 124070000 2481400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04121e+03 1.17558e+04 1.54501e+01 5.95993e+01 -8.88001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33736e+04 -1.50561e+04 -1.22358e+05 3.07770e+04 -9.15808e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 5.18253e+01 1.94895e-04 DD step 124074999 load imb.: force 26.1% Step Time Lambda 124075000 2481500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06251e+03 1.18080e+04 2.17642e+01 6.73900e+01 -8.95620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40485e+04 -1.50634e+04 -1.23714e+05 3.08608e+04 -9.28535e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 1.15471e+01 2.05866e-04 DD step 124079999 load imb.: force 21.5% Step Time Lambda 124080000 2481600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03342e+03 1.19369e+04 1.72999e+01 7.20570e+01 -8.91367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39991e+04 -1.50117e+04 -1.23088e+05 3.00822e+04 -9.30057e+04 Temperature Pressure (bar) Constr. rmsd 2.94628e+02 4.23481e+01 1.93870e-04 DD step 124084999 load imb.: force 22.6% Step Time Lambda 124085000 2481700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09966e+03 1.21128e+04 2.40831e+01 5.64925e+01 -8.91782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41769e+04 -1.52011e+04 -1.23263e+05 3.04166e+04 -9.28465e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 -5.15772e+01 1.99149e-04 Writing checkpoint, step 124087010 at Sat Apr 4 21:09:02 2015 DD step 124089999 load imb.: force 20.5% Step Time Lambda 124090000 2481800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04942e+03 1.18096e+04 2.37239e+01 5.66963e+01 -8.95629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38223e+04 -1.49663e+04 -1.23412e+05 3.05495e+04 -9.28626e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 3.42568e+01 1.92868e-04 DD step 124094999 load imb.: force 27.4% Step Time Lambda 124095000 2481900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00260e+03 1.19150e+04 1.41662e+01 5.47440e+01 -8.91075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32713e+04 -1.49253e+04 -1.22318e+05 3.08168e+04 -9.15007e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 -5.05854e+01 2.04600e-04 DD step 124099999 load imb.: force 21.1% Step Time Lambda 124100000 2482000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91621e+03 1.19003e+04 1.94343e+01 5.59505e+01 -8.90028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36549e+04 -1.48830e+04 -1.22649e+05 3.08498e+04 -9.17991e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 4.09515e+01 1.99883e-04 DD step 124104999 load imb.: force 22.5% Step Time Lambda 124105000 2482100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93073e+03 1.18709e+04 2.14831e+01 8.53159e+01 -8.88569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42199e+04 -1.50412e+04 -1.23210e+05 3.09582e+04 -9.22514e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 7.74569e+01 2.02452e-04 DD step 124109999 load imb.: force 26.2% Step Time Lambda 124110000 2482200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01416e+03 1.18931e+04 1.49457e+01 5.24110e+01 -8.95401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42389e+04 -1.49503e+04 -1.23755e+05 3.09182e+04 -9.28365e+04 Temperature Pressure (bar) Constr. rmsd 3.02816e+02 1.12237e+02 1.94741e-04 DD step 124114999 load imb.: force 19.6% Step Time Lambda 124115000 2482300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11184e+03 1.18657e+04 1.90152e+01 4.28872e+01 -8.95704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41319e+04 -1.51416e+04 -1.23804e+05 3.06235e+04 -9.31809e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 2.32020e+01 1.96942e-04 DD step 124119999 load imb.: force 25.0% Step Time Lambda 124120000 2482400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01212e+03 1.18061e+04 1.23157e+01 5.43433e+01 -8.95042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37104e+04 -1.50798e+04 -1.23410e+05 3.10250e+04 -9.23846e+04 Temperature Pressure (bar) Constr. rmsd 3.03862e+02 1.43421e+01 2.00447e-04 DD step 124124999 load imb.: force 21.2% Step Time Lambda 124125000 2482500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96791e+03 1.19365e+04 2.30623e+01 5.45992e+01 -8.90316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42668e+04 -1.49041e+04 -1.23220e+05 3.08180e+04 -9.24024e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 -3.32431e+00 1.98990e-04 DD step 124129999 load imb.: force 20.3% Step Time Lambda 124130000 2482600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01981e+03 1.17473e+04 1.04500e+01 7.24373e+01 -8.91791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33840e+04 -1.49278e+04 -1.22641e+05 3.05677e+04 -9.20732e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 -4.70936e+01 1.93945e-04 DD step 124134999 load imb.: force 25.0% Step Time Lambda 124135000 2482700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09159e+03 1.20417e+04 1.30514e+01 4.72802e+01 -8.95477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44263e+04 -1.51651e+04 -1.23945e+05 3.05808e+04 -9.33646e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 5.22973e+00 2.03225e-04 DD step 124139999 load imb.: force 26.1% Step Time Lambda 124140000 2482800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84663e+03 1.20045e+04 1.34469e+01 4.82410e+01 -8.89173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42934e+04 -1.50498e+04 -1.23348e+05 3.01461e+04 -9.32016e+04 Temperature Pressure (bar) Constr. rmsd 2.95254e+02 -3.53533e+01 1.93682e-04 DD step 124144999 load imb.: force 22.3% Step Time Lambda 124145000 2482900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77318e+03 1.20341e+04 5.58036e+00 5.08484e+01 -8.91001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31059e+04 -1.49634e+04 -1.22306e+05 3.10167e+04 -9.12890e+04 Temperature Pressure (bar) Constr. rmsd 3.03780e+02 2.04171e+01 2.06295e-04 DD step 124149999 load imb.: force 21.9% Step Time Lambda 124150000 2483000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86315e+03 1.20355e+04 1.23263e+01 6.60400e+01 -8.88789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45743e+04 -1.50905e+04 -1.23567e+05 3.08234e+04 -9.27432e+04 Temperature Pressure (bar) Constr. rmsd 3.01888e+02 2.72744e+01 2.02249e-04 DD step 124154999 load imb.: force 20.7% Step Time Lambda 124155000 2483100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04628e+03 1.18702e+04 8.44521e+00 6.81958e+01 -8.92668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39864e+04 -1.51053e+04 -1.23365e+05 3.04852e+04 -9.28802e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 -3.65290e+00 1.86312e-04 DD step 124159999 load imb.: force 23.7% Step Time Lambda 124160000 2483200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22173e+03 1.20721e+04 1.77302e+01 4.39513e+01 -8.87189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45408e+04 -1.51629e+04 -1.23067e+05 3.08104e+04 -9.22567e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 1.07887e+01 1.88835e-04 DD step 124164999 load imb.: force 21.8% Step Time Lambda 124165000 2483300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99978e+03 1.18257e+04 1.29043e+01 5.68886e+01 -8.92758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36994e+04 -1.48620e+04 -1.22942e+05 3.07554e+04 -9.21865e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 4.42235e+00 1.91244e-04 DD step 124169999 load imb.: force 25.4% Step Time Lambda 124170000 2483400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05725e+03 1.18393e+04 2.03063e+01 5.79483e+01 -8.93310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38322e+04 -1.48951e+04 -1.23083e+05 3.05987e+04 -9.24848e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 -7.46998e+00 1.93029e-04 DD step 124174999 load imb.: force 25.3% Step Time Lambda 124175000 2483500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84781e+03 1.19177e+04 1.44630e+01 5.41728e+01 -8.94519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39555e+04 -1.48305e+04 -1.23404e+05 3.03193e+04 -9.30845e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 -2.08311e+01 1.95897e-04 DD step 124179999 load imb.: force 22.3% Step Time Lambda 124180000 2483600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09870e+03 1.18348e+04 2.17262e+01 5.35393e+01 -8.89495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.50286e+04 -1.23052e+05 3.03821e+04 -9.26701e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 -6.59012e+01 2.15762e-04 DD step 124184999 load imb.: force 23.8% Step Time Lambda 124185000 2483700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00277e+03 1.18178e+04 3.02319e+01 5.33974e+01 -8.96311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32801e+04 -1.50333e+04 -1.23040e+05 3.01665e+04 -9.28738e+04 Temperature Pressure (bar) Constr. rmsd 2.95454e+02 -9.55271e+01 1.92074e-04 DD step 124189999 load imb.: force 19.7% Step Time Lambda 124190000 2483800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95733e+03 1.17904e+04 1.21872e+01 5.37142e+01 -8.92691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38950e+04 -1.49339e+04 -1.23284e+05 3.04422e+04 -9.28422e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 1.24601e+01 1.98044e-04 DD step 124194999 load imb.: force 22.4% Step Time Lambda 124195000 2483900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03307e+03 1.18272e+04 2.04112e+01 7.26358e+01 -8.88688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40664e+04 -1.50856e+04 -1.23068e+05 3.08208e+04 -9.22467e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 7.71926e+00 1.90688e-04 DD step 124199999 load imb.: force 25.9% Step Time Lambda 124200000 2484000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21791e+03 1.17710e+04 8.15712e+00 4.68231e+01 -8.94413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37247e+04 -1.51486e+04 -1.23271e+05 3.07405e+04 -9.25301e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 3.00988e+01 1.98140e-04 DD step 124204999 load imb.: force 26.0% Step Time Lambda 124205000 2484100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10721e+03 1.18941e+04 2.05941e+01 7.70708e+01 -8.96276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38815e+04 -1.48796e+04 -1.23290e+05 3.04897e+04 -9.28000e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 2.05710e+01 2.01400e-04 DD step 124209999 load imb.: force 26.1% Step Time Lambda 124210000 2484200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00174e+03 1.19919e+04 2.64362e+01 6.60221e+01 -8.96821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41661e+04 -1.51530e+04 -1.23915e+05 3.02487e+04 -9.36664e+04 Temperature Pressure (bar) Constr. rmsd 2.96259e+02 -2.52508e+01 1.88560e-04 DD step 124214999 load imb.: force 23.9% Step Time Lambda 124215000 2484300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20766e+03 1.19240e+04 2.06833e+01 7.04660e+01 -8.97750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43580e+04 -1.50097e+04 -1.23920e+05 3.04902e+04 -9.34297e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 3.25144e+01 2.04104e-04 DD step 124219999 load imb.: force 22.4% Step Time Lambda 124220000 2484400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03959e+03 1.19463e+04 1.74278e+01 7.08246e+01 -8.96805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45726e+04 -1.51484e+04 -1.24327e+05 3.08255e+04 -9.35018e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 -7.78853e+01 1.93915e-04 DD step 124224999 load imb.: force 23.8% Step Time Lambda 124225000 2484500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02295e+03 1.19312e+04 1.04376e+01 5.27753e+01 -8.95451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37695e+04 -1.49691e+04 -1.23266e+05 3.04754e+04 -9.27910e+04 Temperature Pressure (bar) Constr. rmsd 2.98479e+02 2.08315e+01 2.02807e-04 DD step 124229999 load imb.: force 24.1% Step Time Lambda 124230000 2484600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31870e+03 1.17416e+04 1.99861e+01 6.05130e+01 -8.93822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.50725e+04 -1.23710e+05 3.02034e+04 -9.35064e+04 Temperature Pressure (bar) Constr. rmsd 2.95816e+02 -2.89956e+01 1.93484e-04 DD step 124234999 load imb.: force 22.8% Step Time Lambda 124235000 2484700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97588e+03 1.19964e+04 2.91217e+01 6.66789e+01 -8.89096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49389e+04 -1.50913e+04 -1.23872e+05 3.07924e+04 -9.30794e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 5.64083e+01 2.18111e-04 DD step 124239999 load imb.: force 23.3% Step Time Lambda 124240000 2484800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08927e+03 1.19767e+04 1.83908e+01 6.38284e+01 -8.95400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42191e+04 -1.51024e+04 -1.23713e+05 3.10053e+04 -9.27080e+04 Temperature Pressure (bar) Constr. rmsd 3.03669e+02 9.78120e+01 2.09432e-04 DD step 124244999 load imb.: force 26.0% Step Time Lambda 124245000 2484900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20910e+03 1.20594e+04 2.25023e+01 4.11903e+01 -8.99546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40172e+04 -1.52200e+04 -1.23860e+05 3.01567e+04 -9.37029e+04 Temperature Pressure (bar) Constr. rmsd 2.95358e+02 -5.50908e-01 1.93162e-04 DD step 124249999 load imb.: force 24.8% Step Time Lambda 124250000 2485000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06689e+03 1.18947e+04 2.47997e+01 7.19775e+01 -8.95255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39370e+04 -1.51026e+04 -1.23507e+05 3.01398e+04 -9.33669e+04 Temperature Pressure (bar) Constr. rmsd 2.95193e+02 2.50904e+01 1.94569e-04 DD step 124254999 load imb.: force 26.4% Step Time Lambda 124255000 2485100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96443e+03 1.15988e+04 1.95314e+01 7.21521e+01 -8.93709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41685e+04 -1.49031e+04 -1.23788e+05 3.07401e+04 -9.30474e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 1.57423e+01 1.94170e-04 DD step 124259999 load imb.: force 23.3% Step Time Lambda 124260000 2485200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09769e+03 1.19823e+04 1.01043e+01 5.77063e+01 -8.89170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43174e+04 -1.51718e+04 -1.23258e+05 3.05383e+04 -9.27200e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -7.70040e+01 1.79846e-04 DD step 124264999 load imb.: force 21.1% Step Time Lambda 124265000 2485300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87143e+03 1.17351e+04 1.76932e+01 6.34368e+01 -8.93940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36957e+04 -1.48939e+04 -1.23296e+05 3.06216e+04 -9.26743e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 3.96250e+01 2.00023e-04 DD step 124269999 load imb.: force 25.8% Step Time Lambda 124270000 2485400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82838e+03 1.19419e+04 3.83623e+01 3.80636e+01 -8.91477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38787e+04 -1.49938e+04 -1.23174e+05 3.05878e+04 -9.25858e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 4.24766e+01 2.06715e-04 DD step 124274999 load imb.: force 24.2% Step Time Lambda 124275000 2485500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85324e+03 1.17606e+04 1.16255e+01 5.10348e+01 -8.92091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38401e+04 -1.49248e+04 -1.23297e+05 3.01897e+04 -9.31077e+04 Temperature Pressure (bar) Constr. rmsd 2.95681e+02 -1.24626e+02 1.91679e-04 DD step 124279999 load imb.: force 26.8% Step Time Lambda 124280000 2485600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28068e+03 1.20552e+04 2.34796e+01 3.33080e+01 -8.87972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44382e+04 -1.51727e+04 -1.23016e+05 3.06492e+04 -9.23663e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -1.97735e+01 1.91045e-04 DD step 124284999 load imb.: force 26.1% Step Time Lambda 124285000 2485700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88309e+03 1.18713e+04 2.18039e+01 6.05720e+01 -8.91880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40116e+04 -1.50422e+04 -1.23405e+05 3.10220e+04 -9.23831e+04 Temperature Pressure (bar) Constr. rmsd 3.03833e+02 6.73550e+01 1.95728e-04 DD step 124289999 load imb.: force 21.9% Step Time Lambda 124290000 2485800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99123e+03 1.19476e+04 1.94192e+01 5.32688e+01 -8.94722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.50890e+04 -1.23609e+05 3.06602e+04 -9.29488e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -4.00440e+01 1.85778e-04 DD step 124294999 load imb.: force 26.8% Step Time Lambda 124295000 2485900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98939e+03 1.19934e+04 1.39726e+01 5.66700e+01 -8.94426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33427e+04 -1.51461e+04 -1.22878e+05 3.09845e+04 -9.18933e+04 Temperature Pressure (bar) Constr. rmsd 3.03466e+02 -1.04985e+02 2.14139e-04 DD step 124299999 load imb.: force 21.8% Step Time Lambda 124300000 2486000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08994e+03 1.17849e+04 7.94729e+00 6.32960e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40083e+04 -1.50316e+04 -1.23381e+05 3.03062e+04 -9.30749e+04 Temperature Pressure (bar) Constr. rmsd 2.96822e+02 -9.87054e+00 1.97116e-04 DD step 124304999 load imb.: force 25.3% Step Time Lambda 124305000 2486100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08664e+03 1.18527e+04 3.20996e+01 6.61576e+01 -8.97703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36097e+04 -1.49766e+04 -1.23319e+05 3.03689e+04 -9.29500e+04 Temperature Pressure (bar) Constr. rmsd 2.97436e+02 1.46570e+01 1.94390e-04 DD step 124309999 load imb.: force 24.8% Step Time Lambda 124310000 2486200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02368e+03 1.18516e+04 1.24704e+01 9.05945e+01 -8.88524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41006e+04 -1.49184e+04 -1.22893e+05 3.09944e+04 -9.18987e+04 Temperature Pressure (bar) Constr. rmsd 3.03563e+02 4.29782e+00 2.05888e-04 DD step 124314999 load imb.: force 23.9% Step Time Lambda 124315000 2486300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95588e+03 1.18016e+04 8.72806e+00 5.94342e+01 -8.96270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38849e+04 -1.49129e+04 -1.23599e+05 3.06187e+04 -9.29805e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 4.16625e+01 1.92702e-04 DD step 124319999 load imb.: force 22.3% Step Time Lambda 124320000 2486400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12383e+03 1.19112e+04 1.40237e+01 4.25014e+01 -8.93174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38176e+04 -1.50157e+04 -1.23059e+05 3.03805e+04 -9.26786e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 7.69115e+00 1.83419e-04 DD step 124324999 load imb.: force 21.7% Step Time Lambda 124325000 2486500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21307e+03 1.18441e+04 1.97472e+01 5.00510e+01 -8.95613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34848e+04 -1.49459e+04 -1.22865e+05 3.06442e+04 -9.22209e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 5.56944e+01 2.07235e-04 DD step 124329999 load imb.: force 24.6% Step Time Lambda 124330000 2486600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03353e+03 1.18297e+04 2.06115e+01 8.84369e+01 -8.90270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43271e+04 -1.49300e+04 -1.23312e+05 3.07756e+04 -9.25362e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 1.48218e+01 2.02414e-04 DD step 124334999 load imb.: force 21.7% Step Time Lambda 124335000 2486700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99799e+03 1.20060e+04 1.63104e+01 4.83219e+01 -9.00030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38674e+04 -1.50181e+04 -1.23820e+05 3.08873e+04 -9.29326e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 6.68461e+01 2.04467e-04 DD step 124339999 load imb.: force 25.8% Step Time Lambda 124340000 2486800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11647e+03 1.17998e+04 1.99335e+01 5.32812e+01 -8.90574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39618e+04 -1.51912e+04 -1.23221e+05 3.04101e+04 -9.28108e+04 Temperature Pressure (bar) Constr. rmsd 2.97840e+02 7.51347e+00 2.02140e-04 DD step 124344999 load imb.: force 20.8% Step Time Lambda 124345000 2486900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19280e+03 1.18733e+04 2.15141e+01 4.82592e+01 -8.95254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37938e+04 -1.50970e+04 -1.23280e+05 3.05481e+04 -9.27323e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 7.81448e+01 1.91599e-04 DD step 124349999 load imb.: force 21.6% Step Time Lambda 124350000 2487000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08175e+03 1.18353e+04 1.34962e+01 7.83879e+01 -8.94041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.51234e+04 -1.24200e+05 3.11251e+04 -9.30752e+04 Temperature Pressure (bar) Constr. rmsd 3.04842e+02 9.71637e+01 1.96590e-04 DD step 124354999 load imb.: force 21.2% Step Time Lambda 124355000 2487100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24862e+03 1.14969e+04 1.82329e+01 8.58437e+01 -8.98461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36696e+04 -1.49658e+04 -1.23632e+05 3.05765e+04 -9.30555e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 3.08153e+01 1.99028e-04 DD step 124359999 load imb.: force 24.4% Step Time Lambda 124360000 2487200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02506e+03 1.19379e+04 2.92728e+01 6.56487e+01 -8.89464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42859e+04 -1.51432e+04 -1.23318e+05 3.08352e+04 -9.24825e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 -7.91725e+00 2.04295e-04 DD step 124364999 load imb.: force 23.9% Step Time Lambda 124365000 2487300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96986e+03 1.16590e+04 1.43823e+01 7.47199e+01 -8.96564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32798e+04 -1.47549e+04 -1.22973e+05 3.07654e+04 -9.22078e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 2.06701e+01 1.86827e-04 DD step 124369999 load imb.: force 24.9% Step Time Lambda 124370000 2487400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23564e+03 1.19418e+04 2.14130e+01 6.41014e+01 -8.95164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42221e+04 -1.51058e+04 -1.23581e+05 3.07609e+04 -9.28204e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 5.10947e+01 1.90091e-04 DD step 124374999 load imb.: force 22.8% Step Time Lambda 124375000 2487500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16023e+03 1.20725e+04 1.56737e+01 5.07435e+01 -8.90388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43045e+04 -1.51305e+04 -1.23175e+05 3.04772e+04 -9.26975e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 2.65830e+01 1.90511e-04 DD step 124379999 load imb.: force 26.1% Step Time Lambda 124380000 2487600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99475e+03 1.19957e+04 2.85902e+01 5.45417e+01 -8.92547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35901e+04 -1.51091e+04 -1.22880e+05 3.02496e+04 -9.26308e+04 Temperature Pressure (bar) Constr. rmsd 2.96268e+02 -3.63271e+01 1.93440e-04 DD step 124384999 load imb.: force 23.8% Step Time Lambda 124385000 2487700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05000e+03 1.17507e+04 2.56522e+01 5.93442e+01 -8.94247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40011e+04 -1.49695e+04 -1.23510e+05 3.06394e+04 -9.28702e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 -7.24309e+01 1.92733e-04 DD step 124389999 load imb.: force 21.7% Step Time Lambda 124390000 2487800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06460e+03 1.17744e+04 2.49922e+01 3.84619e+01 -8.93228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36672e+04 -1.49073e+04 -1.22995e+05 3.05633e+04 -9.24316e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 -7.08743e+00 1.98876e-04 DD step 124394999 load imb.: force 25.2% Step Time Lambda 124395000 2487900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04632e+03 1.19127e+04 1.79323e+01 5.80126e+01 -8.93752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42092e+04 -1.50011e+04 -1.23551e+05 3.06370e+04 -9.29135e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 3.59225e+01 1.98948e-04 DD step 124399999 load imb.: force 23.4% Step Time Lambda 124400000 2488000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28659e+03 1.18150e+04 2.66308e+01 6.84815e+01 -8.98030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37832e+04 -1.50563e+04 -1.23446e+05 3.09245e+04 -9.25213e+04 Temperature Pressure (bar) Constr. rmsd 3.02878e+02 3.72256e+01 2.07916e-04 DD step 124404999 load imb.: force 25.2% Step Time Lambda 124405000 2488100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24772e+03 1.20737e+04 3.10082e+01 5.26990e+01 -8.83950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38405e+04 -1.51890e+04 -1.22019e+05 3.06505e+04 -9.13690e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 1.99712e+01 2.15833e-04 DD step 124409999 load imb.: force 26.2% Step Time Lambda 124410000 2488200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96188e+03 1.18493e+04 1.66713e+01 6.76367e+01 -8.85199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45058e+04 -1.49733e+04 -1.23104e+05 3.02364e+04 -9.28672e+04 Temperature Pressure (bar) Constr. rmsd 2.96138e+02 6.86344e+01 1.88232e-04 DD step 124414999 load imb.: force 21.7% Step Time Lambda 124415000 2488300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85797e+03 1.17852e+04 1.59559e+01 5.83413e+01 -8.88666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39679e+04 -1.49321e+04 -1.23049e+05 3.05564e+04 -9.24928e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 6.92903e+00 2.02160e-04 DD step 124419999 load imb.: force 25.0% Step Time Lambda 124420000 2488400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22455e+03 1.19504e+04 2.57478e+01 5.36659e+01 -8.93387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40386e+04 -1.49535e+04 -1.23076e+05 3.08434e+04 -9.22330e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 6.76397e+01 2.16102e-04 DD step 124424999 load imb.: force 23.6% Step Time Lambda 124425000 2488500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10735e+03 1.17251e+04 9.63497e+00 6.55384e+01 -8.93342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33186e+04 -1.48956e+04 -1.22641e+05 3.08288e+04 -9.18120e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 -2.85799e+01 1.92582e-04 DD step 124429999 load imb.: force 26.4% Step Time Lambda 124430000 2488600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88657e+03 1.16690e+04 1.18050e+01 6.21448e+01 -8.93740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30832e+04 -1.47643e+04 -1.22592e+05 3.09538e+04 -9.16383e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 7.38126e+00 2.01509e-04 DD step 124434999 load imb.: force 25.6% Step Time Lambda 124435000 2488700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05803e+03 1.19854e+04 1.92419e+01 3.79494e+01 -8.94757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34709e+04 -1.51677e+04 -1.23014e+05 3.02730e+04 -9.27406e+04 Temperature Pressure (bar) Constr. rmsd 2.96497e+02 -5.18387e+01 1.92496e-04 DD step 124439999 load imb.: force 20.6% Step Time Lambda 124440000 2488800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92820e+03 1.20570e+04 1.30558e+01 7.46118e+01 -8.90010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43979e+04 -1.51651e+04 -1.23491e+05 3.08174e+04 -9.26737e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 -2.40083e+00 1.96659e-04 DD step 124444999 load imb.: force 21.0% Step Time Lambda 124445000 2488900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16278e+03 1.17559e+04 1.24317e+01 6.68548e+01 -8.93169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35041e+04 -1.48272e+04 -1.22650e+05 3.06330e+04 -9.20171e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 -2.17497e+00 1.98814e-04 DD step 124449999 load imb.: force 23.8% Step Time Lambda 124450000 2489000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96532e+03 1.16836e+04 2.46702e+01 6.62323e+01 -8.98639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34899e+04 -1.48916e+04 -1.23506e+05 3.07933e+04 -9.27124e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 2.45405e+01 1.88725e-04 DD step 124454999 load imb.: force 24.7% Step Time Lambda 124455000 2489100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95516e+03 1.19094e+04 1.51663e+01 5.97762e+01 -8.96156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35453e+04 -1.49742e+04 -1.23196e+05 3.05624e+04 -9.26332e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -7.97951e+01 1.98824e-04 DD step 124459999 load imb.: force 22.9% Step Time Lambda 124460000 2489200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05361e+03 1.18004e+04 2.22061e+01 4.43334e+01 -8.92055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41348e+04 -1.50373e+04 -1.23457e+05 3.09010e+04 -9.25561e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 2.54388e+01 1.99408e-04 DD step 124464999 load imb.: force 23.4% Step Time Lambda 124465000 2489300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06902e+03 1.18492e+04 1.53950e+01 8.41067e+01 -8.96346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38269e+04 -1.50852e+04 -1.23529e+05 3.03654e+04 -9.31635e+04 Temperature Pressure (bar) Constr. rmsd 2.97402e+02 -1.29006e+02 1.90688e-04 DD step 124469999 load imb.: force 23.3% Step Time Lambda 124470000 2489400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12138e+03 1.20682e+04 1.05272e+01 4.79496e+01 -8.90831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37802e+04 -1.52302e+04 -1.22846e+05 3.09509e+04 -9.18947e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 2.47426e+01 1.95006e-04 DD step 124474999 load imb.: force 25.6% Step Time Lambda 124475000 2489500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11267e+03 1.18651e+04 1.96796e+01 6.05630e+01 -8.87951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41051e+04 -1.48607e+04 -1.22703e+05 3.12453e+04 -9.14575e+04 Temperature Pressure (bar) Constr. rmsd 3.06020e+02 -3.87572e+01 2.12386e-04 DD step 124479999 load imb.: force 26.0% Step Time Lambda 124480000 2489600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10452e+03 1.17909e+04 2.29953e+01 5.69431e+01 -8.93310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36164e+04 -1.50423e+04 -1.23014e+05 3.07158e+04 -9.22985e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 2.84190e+01 1.95101e-04 DD step 124484999 load imb.: force 22.3% Step Time Lambda 124485000 2489700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93304e+03 1.19822e+04 2.22099e+01 8.41763e+01 -8.92648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44180e+04 -1.51165e+04 -1.23778e+05 3.06666e+04 -9.31111e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 3.47363e+01 1.95243e-04 DD step 124489999 load imb.: force 24.3% Step Time Lambda 124490000 2489800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75862e+03 1.17895e+04 1.80888e+01 4.12770e+01 -8.89771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32410e+04 -1.48255e+04 -1.22436e+05 3.05523e+04 -9.18838e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 1.19261e+01 2.01771e-04 DD step 124494999 load imb.: force 22.3% Step Time Lambda 124495000 2489900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22499e+03 1.17489e+04 1.74412e+01 6.56113e+01 -8.91657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37235e+04 -1.49773e+04 -1.22810e+05 3.01906e+04 -9.26190e+04 Temperature Pressure (bar) Constr. rmsd 2.95690e+02 1.18725e+01 1.87516e-04 DD step 124499999 load imb.: force 23.3% Step Time Lambda 124500000 2490000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03650e+03 1.17789e+04 3.07840e+00 3.83468e+01 -8.90601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42528e+04 -1.49557e+04 -1.23412e+05 3.05058e+04 -9.29059e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 1.06383e+02 2.06365e-04 DD step 124504999 load imb.: force 18.8% Step Time Lambda 124505000 2490100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16965e+03 1.19046e+04 8.41982e+00 7.92604e+01 -8.89541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42908e+04 -1.51010e+04 -1.23184e+05 3.01103e+04 -9.30736e+04 Temperature Pressure (bar) Constr. rmsd 2.94904e+02 -3.74507e+01 1.98337e-04 DD step 124509999 load imb.: force 23.2% Step Time Lambda 124510000 2490200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18694e+03 1.18960e+04 2.46466e+01 4.45815e+01 -8.97075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43075e+04 -1.51591e+04 -1.24022e+05 3.07668e+04 -9.32551e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 -8.76855e+00 2.05755e-04 DD step 124514999 load imb.: force 23.3% Step Time Lambda 124515000 2490300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94543e+03 1.15848e+04 1.83632e+01 5.18380e+01 -8.97801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32588e+04 -1.48191e+04 -1.23258e+05 3.06997e+04 -9.25580e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 1.34089e+01 1.86288e-04 DD step 124519999 load imb.: force 18.8% Step Time Lambda 124520000 2490400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03486e+03 1.18873e+04 1.59112e+01 5.41930e+01 -8.93770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39417e+04 -1.48880e+04 -1.23214e+05 3.05465e+04 -9.26678e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 6.68433e+01 2.08403e-04 DD step 124524999 load imb.: force 23.5% Step Time Lambda 124525000 2490500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13110e+03 1.17440e+04 1.23742e+01 5.76175e+01 -8.92410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43076e+04 -1.50961e+04 -1.23700e+05 3.07804e+04 -9.29192e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 6.49085e+01 1.89035e-04 DD step 124529999 load imb.: force 24.1% Step Time Lambda 124530000 2490600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03082e+03 1.19810e+04 3.18030e+01 5.22025e+01 -8.90861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43508e+04 -1.51444e+04 -1.23486e+05 3.04194e+04 -9.30661e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 2.41740e+01 1.79931e-04 DD step 124534999 load imb.: force 26.0% Step Time Lambda 124535000 2490700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95351e+03 1.19714e+04 1.98580e+01 5.40967e+01 -8.91607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40708e+04 -1.49804e+04 -1.23213e+05 3.03930e+04 -9.28200e+04 Temperature Pressure (bar) Constr. rmsd 2.97672e+02 -6.90661e+01 1.94089e-04 DD step 124539999 load imb.: force 21.8% Step Time Lambda 124540000 2490800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13947e+03 1.19526e+04 7.85313e+00 7.18307e+01 -8.96915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36517e+04 -1.50969e+04 -1.23268e+05 3.03899e+04 -9.28784e+04 Temperature Pressure (bar) Constr. rmsd 2.97642e+02 -2.35323e+01 1.87113e-04 DD step 124544999 load imb.: force 22.6% Step Time Lambda 124545000 2490900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96865e+03 1.17729e+04 1.34630e+01 4.91487e+01 -8.94407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37979e+04 -1.50264e+04 -1.23461e+05 3.05960e+04 -9.28648e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 1.65591e+01 2.00699e-04 DD step 124549999 load imb.: force 25.4% Step Time Lambda 124550000 2491000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07476e+03 1.18016e+04 1.25739e+01 7.23963e+01 -8.93439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39994e+04 -1.49036e+04 -1.23285e+05 3.04381e+04 -9.28474e+04 Temperature Pressure (bar) Constr. rmsd 2.98114e+02 1.13327e+01 1.89474e-04 Writing checkpoint, step 124550330 at Sat Apr 4 21:24:02 2015 DD step 124554999 load imb.: force 20.6% Step Time Lambda 124555000 2491100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08140e+03 1.19912e+04 1.35557e+01 6.19431e+01 -8.92728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40658e+04 -1.51488e+04 -1.23339e+05 3.06521e+04 -9.26870e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 -1.86526e+01 1.95740e-04 DD step 124559999 load imb.: force 24.4% Step Time Lambda 124560000 2491200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07024e+03 1.18835e+04 2.44624e+01 7.87999e+01 -8.87133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42842e+04 -1.49369e+04 -1.22877e+05 3.07085e+04 -9.21688e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 8.38977e+01 1.94365e-04 DD step 124564999 load imb.: force 23.2% Step Time Lambda 124565000 2491300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08522e+03 1.21848e+04 2.49975e+01 6.68779e+01 -8.90460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46997e+04 -1.50545e+04 -1.23438e+05 3.00754e+04 -9.33630e+04 Temperature Pressure (bar) Constr. rmsd 2.94561e+02 1.26694e+02 1.85630e-04 DD step 124569999 load imb.: force 24.2% Step Time Lambda 124570000 2491400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90654e+03 1.19664e+04 3.33301e+01 6.04797e+01 -8.95747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35900e+04 -1.50078e+04 -1.23206e+05 3.05206e+04 -9.26852e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 -1.79098e+01 1.85692e-04 DD step 124574999 load imb.: force 23.1% Step Time Lambda 124575000 2491500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16047e+03 1.18653e+04 1.61495e+01 7.07278e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45633e+04 -1.50895e+04 -1.23682e+05 3.08438e+04 -9.28384e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 9.01509e+01 1.95918e-04 DD step 124579999 load imb.: force 24.1% Step Time Lambda 124580000 2491600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12484e+03 1.19744e+04 1.95843e+01 5.97295e+01 -8.91604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36212e+04 -1.51417e+04 -1.22745e+05 3.07943e+04 -9.19504e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 6.31593e+01 2.00126e-04 DD step 124584999 load imb.: force 23.9% Step Time Lambda 124585000 2491700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86527e+03 1.18192e+04 3.04251e+01 5.78342e+01 -8.95847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36306e+04 -1.49801e+04 -1.23423e+05 3.05163e+04 -9.29064e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 -4.88324e+01 1.82971e-04 DD step 124589999 load imb.: force 24.6% Step Time Lambda 124590000 2491800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04531e+03 1.17736e+04 2.02038e+01 5.09022e+01 -8.90744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34163e+04 -1.50230e+04 -1.22624e+05 3.06626e+04 -9.19610e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 -2.06428e+01 1.97820e-04 DD step 124594999 load imb.: force 23.3% Step Time Lambda 124595000 2491900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08607e+03 1.18042e+04 1.64906e+01 9.69772e+01 -8.90491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38084e+04 -1.49529e+04 -1.22807e+05 3.07649e+04 -9.20418e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 -2.98767e+01 1.86347e-04 DD step 124599999 load imb.: force 21.9% Step Time Lambda 124600000 2492000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21037e+03 1.19652e+04 1.53333e+01 7.16711e+01 -8.96659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35927e+04 -1.51275e+04 -1.23124e+05 3.10144e+04 -9.21091e+04 Temperature Pressure (bar) Constr. rmsd 3.03758e+02 -9.18528e+00 2.20537e-04 DD step 124604999 load imb.: force 21.0% Step Time Lambda 124605000 2492100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05733e+03 1.21376e+04 1.13111e+01 7.00937e+01 -8.85845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42089e+04 -1.50637e+04 -1.22581e+05 3.05446e+04 -9.20361e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 2.64155e+00 1.95918e-04 DD step 124609999 load imb.: force 23.3% Step Time Lambda 124610000 2492200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92612e+03 1.17552e+04 3.19550e+01 6.10676e+01 -8.89444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35130e+04 -1.48441e+04 -1.22527e+05 3.06755e+04 -9.18517e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 1.33517e+01 1.95226e-04 DD step 124614999 load imb.: force 23.3% Step Time Lambda 124615000 2492300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95356e+03 1.19219e+04 1.04873e+01 7.35124e+01 -8.92010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37302e+04 -1.49666e+04 -1.22938e+05 3.04717e+04 -9.24668e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 3.73962e+01 1.98853e-04 DD step 124619999 load imb.: force 22.1% Step Time Lambda 124620000 2492400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00801e+03 1.16982e+04 2.95885e+01 4.44152e+01 -8.90514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40430e+04 -1.49762e+04 -1.23290e+05 3.10407e+04 -9.22497e+04 Temperature Pressure (bar) Constr. rmsd 3.04016e+02 -2.03996e+01 1.94613e-04 DD step 124624999 load imb.: force 27.9% Step Time Lambda 124625000 2492500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00713e+03 1.18706e+04 3.06024e+01 7.48726e+01 -8.94849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34179e+04 -1.49340e+04 -1.22854e+05 3.06074e+04 -9.22461e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -6.20462e+01 2.08990e-04 DD step 124629999 load imb.: force 21.0% Step Time Lambda 124630000 2492600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12531e+03 1.18699e+04 2.06424e+01 6.46978e+01 -8.94677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36381e+04 -1.50053e+04 -1.23031e+05 3.02431e+04 -9.27874e+04 Temperature Pressure (bar) Constr. rmsd 2.96205e+02 -8.13624e+01 1.88898e-04 DD step 124634999 load imb.: force 21.6% Step Time Lambda 124635000 2492700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99142e+03 1.17779e+04 1.35018e+01 4.11101e+01 -8.87774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41939e+04 -1.49377e+04 -1.23085e+05 3.10225e+04 -9.20625e+04 Temperature Pressure (bar) Constr. rmsd 3.03838e+02 5.50538e+00 1.99874e-04 DD step 124639999 load imb.: force 24.5% Step Time Lambda 124640000 2492800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97891e+03 1.17150e+04 2.23745e+01 5.44065e+01 -8.90399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33946e+04 -1.49904e+04 -1.22654e+05 3.05950e+04 -9.20593e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 2.23396e+01 1.98907e-04 DD step 124644999 load imb.: force 22.7% Step Time Lambda 124645000 2492900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93604e+03 1.21496e+04 1.52114e+01 5.55255e+01 -8.93778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41611e+04 -1.50756e+04 -1.23458e+05 3.07381e+04 -9.27200e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -7.87446e+01 1.91897e-04 DD step 124649999 load imb.: force 20.9% Step Time Lambda 124650000 2493000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13900e+03 1.17864e+04 1.70686e+01 5.27510e+01 -8.93621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39789e+04 -1.50452e+04 -1.23391e+05 2.99968e+04 -9.33942e+04 Temperature Pressure (bar) Constr. rmsd 2.93792e+02 -1.03911e+02 1.90035e-04 DD step 124654999 load imb.: force 25.9% Step Time Lambda 124655000 2493100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88099e+03 1.18217e+04 2.57770e+01 5.96137e+01 -8.91288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39571e+04 -1.50383e+04 -1.23336e+05 3.03199e+04 -9.30163e+04 Temperature Pressure (bar) Constr. rmsd 2.96956e+02 1.67732e+01 1.88175e-04 DD step 124659999 load imb.: force 24.0% Step Time Lambda 124660000 2493200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13281e+03 1.19655e+04 1.64821e+01 6.63640e+01 -8.91053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46372e+04 -1.50518e+04 -1.23613e+05 3.04772e+04 -9.31359e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 7.12740e+01 2.11226e-04 DD step 124664999 load imb.: force 24.2% Step Time Lambda 124665000 2493300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00079e+03 1.19399e+04 1.06599e+01 6.43986e+01 -8.89582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35250e+04 -1.48859e+04 -1.22353e+05 3.06142e+04 -9.17391e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 4.30624e+00 2.01495e-04 DD step 124669999 load imb.: force 20.1% Step Time Lambda 124670000 2493400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15179e+03 1.19359e+04 1.89964e+01 3.99514e+01 -8.90727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42730e+04 -1.50916e+04 -1.23291e+05 3.10829e+04 -9.22078e+04 Temperature Pressure (bar) Constr. rmsd 3.04429e+02 7.97315e+01 1.95684e-04 DD step 124674999 load imb.: force 24.5% Step Time Lambda 124675000 2493500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09656e+03 1.18213e+04 3.27992e+01 7.47626e+01 -8.97980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40142e+04 -1.51038e+04 -1.23891e+05 3.03139e+04 -9.35766e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 1.58972e+01 1.88747e-04 DD step 124679999 load imb.: force 22.2% Step Time Lambda 124680000 2493600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89883e+03 1.19485e+04 3.94693e+01 6.13357e+01 -8.90033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38691e+04 -1.49079e+04 -1.22832e+05 3.02846e+04 -9.25475e+04 Temperature Pressure (bar) Constr. rmsd 2.96611e+02 2.16485e+01 1.89452e-04 DD step 124684999 load imb.: force 24.5% Step Time Lambda 124685000 2493700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95746e+03 1.19780e+04 1.20925e+01 7.13554e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37347e+04 -1.48429e+04 -1.22771e+05 3.05214e+04 -9.22494e+04 Temperature Pressure (bar) Constr. rmsd 2.98929e+02 -4.30348e+01 1.90499e-04 DD step 124689999 load imb.: force 20.8% Step Time Lambda 124690000 2493800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12748e+03 1.19473e+04 3.02402e+01 5.17792e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37931e+04 -1.50995e+04 -1.23098e+05 3.09093e+04 -9.21886e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 1.09599e+01 1.98601e-04 DD step 124694999 load imb.: force 21.7% Step Time Lambda 124695000 2493900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03000e+03 1.19346e+04 1.66442e+01 9.57780e+01 -8.87108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36858e+04 -1.51136e+04 -1.22433e+05 3.09186e+04 -9.15146e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 9.74113e+01 1.93899e-04 DD step 124699999 load imb.: force 24.6% Step Time Lambda 124700000 2494000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03274e+03 1.17066e+04 1.25509e+01 5.97368e+01 -8.88203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42745e+04 -1.50372e+04 -1.23320e+05 3.10896e+04 -9.22308e+04 Temperature Pressure (bar) Constr. rmsd 3.04495e+02 2.91405e+01 1.97613e-04 DD step 124704999 load imb.: force 22.7% Step Time Lambda 124705000 2494100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84989e+03 1.18222e+04 1.57734e+01 6.08289e+01 -8.89976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37057e+04 -1.48974e+04 -1.22852e+05 3.08480e+04 -9.20040e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 -3.77146e+01 2.01733e-04 DD step 124709999 load imb.: force 22.6% Step Time Lambda 124710000 2494200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22239e+03 1.19426e+04 3.24572e+01 6.35919e+01 -8.91182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41658e+04 -1.49457e+04 -1.22969e+05 3.10966e+04 -9.18721e+04 Temperature Pressure (bar) Constr. rmsd 3.04564e+02 1.12820e+01 1.97558e-04 DD step 124714999 load imb.: force 25.3% Step Time Lambda 124715000 2494300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05615e+03 1.19979e+04 3.40561e+01 6.83778e+01 -8.92341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40658e+04 -1.50897e+04 -1.23233e+05 3.10240e+04 -9.22091e+04 Temperature Pressure (bar) Constr. rmsd 3.03852e+02 1.75124e+01 1.98458e-04 DD step 124719999 load imb.: force 25.1% Step Time Lambda 124720000 2494400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17078e+03 1.22738e+04 2.35257e+01 4.93514e+01 -8.92219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44007e+04 -1.52550e+04 -1.23360e+05 3.06225e+04 -9.27376e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 4.19391e+01 2.01889e-04 DD step 124724999 load imb.: force 20.8% Step Time Lambda 124725000 2494500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15597e+03 1.19352e+04 1.73528e+01 5.62082e+01 -8.91756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41999e+04 -1.51293e+04 -1.23340e+05 3.05476e+04 -9.27925e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -2.49192e+01 1.99152e-04 DD step 124729999 load imb.: force 22.3% Step Time Lambda 124730000 2494600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93333e+03 1.18753e+04 9.35493e+00 7.17212e+01 -8.95188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42146e+04 -1.49564e+04 -1.23800e+05 3.05946e+04 -9.32054e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 4.98047e+01 1.94987e-04 DD step 124734999 load imb.: force 23.5% Step Time Lambda 124735000 2494700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01848e+03 1.18994e+04 1.04289e+01 5.66249e+01 -8.93738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36946e+04 -1.49334e+04 -1.23017e+05 3.10414e+04 -9.19754e+04 Temperature Pressure (bar) Constr. rmsd 3.04023e+02 7.36202e+01 1.94402e-04 DD step 124739999 load imb.: force 26.0% Step Time Lambda 124740000 2494800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07226e+03 1.20411e+04 1.66563e+01 7.48867e+01 -8.87392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42251e+04 -1.51202e+04 -1.22880e+05 3.06551e+04 -9.22246e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -4.46541e+01 1.91313e-04 DD step 124744999 load imb.: force 24.5% Step Time Lambda 124745000 2494900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95777e+03 1.20541e+04 2.01881e+01 5.26345e+01 -8.91682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43149e+04 -1.50515e+04 -1.23450e+05 3.07581e+04 -9.26918e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 1.38248e+01 1.98435e-04 DD step 124749999 load imb.: force 22.3% Step Time Lambda 124750000 2495000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18336e+03 1.20796e+04 3.95458e+01 5.37442e+01 -8.94767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40884e+04 -1.50670e+04 -1.23276e+05 3.02958e+04 -9.29801e+04 Temperature Pressure (bar) Constr. rmsd 2.96720e+02 -1.01964e+02 1.90341e-04 DD step 124754999 load imb.: force 23.4% Step Time Lambda 124755000 2495100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92983e+03 1.20252e+04 2.36741e+01 4.61904e+01 -8.94842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36096e+04 -1.49944e+04 -1.23063e+05 3.05377e+04 -9.25256e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 -1.60345e+00 1.91063e-04 DD step 124759999 load imb.: force 23.2% Step Time Lambda 124760000 2495200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94527e+03 1.19045e+04 3.33257e+01 5.65378e+01 -8.93915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37172e+04 -1.49474e+04 -1.23116e+05 3.05598e+04 -9.25567e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 -4.79429e+01 2.05194e-04 DD step 124764999 load imb.: force 22.0% Step Time Lambda 124765000 2495300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01056e+03 1.19428e+04 1.72860e+01 6.18387e+01 -8.89811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38020e+04 -1.50275e+04 -1.22778e+05 3.08517e+04 -9.19264e+04 Temperature Pressure (bar) Constr. rmsd 3.02165e+02 5.88182e+00 2.02281e-04 DD step 124769999 load imb.: force 22.4% Step Time Lambda 124770000 2495400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86738e+03 1.19692e+04 1.52282e+01 4.27201e+01 -8.95493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40345e+04 -1.49793e+04 -1.23669e+05 3.03915e+04 -9.32771e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 6.47686e+01 1.94347e-04 DD step 124774999 load imb.: force 23.8% Step Time Lambda 124775000 2495500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99850e+03 1.19887e+04 1.65035e+01 5.60082e+01 -8.89408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42092e+04 -1.49851e+04 -1.23075e+05 3.09346e+04 -9.21407e+04 Temperature Pressure (bar) Constr. rmsd 3.02977e+02 3.46012e+01 2.01410e-04 DD step 124779999 load imb.: force 21.9% Step Time Lambda 124780000 2495600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07231e+03 1.17809e+04 2.24813e+01 7.21213e+01 -8.94082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37522e+04 -1.49841e+04 -1.23197e+05 3.04258e+04 -9.27708e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 -8.78888e+01 1.89656e-04 DD step 124784999 load imb.: force 26.1% Step Time Lambda 124785000 2495700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14527e+03 1.18258e+04 7.88342e+00 7.97133e+01 -8.91633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44240e+04 -1.51647e+04 -1.23693e+05 3.06141e+04 -9.30792e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -7.99955e-01 2.04549e-04 DD step 124789999 load imb.: force 23.0% Step Time Lambda 124790000 2495800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19434e+03 1.20594e+04 1.87777e+01 6.16920e+01 -8.96105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36539e+04 -1.50784e+04 -1.23008e+05 3.06939e+04 -9.23145e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 -3.47953e+01 1.95437e-04 DD step 124794999 load imb.: force 20.1% Step Time Lambda 124795000 2495900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11723e+03 1.18523e+04 2.95754e+01 4.89332e+01 -8.92206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40485e+04 -1.51605e+04 -1.23382e+05 3.08500e+04 -9.25316e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 -6.15567e+01 2.01071e-04 DD step 124799999 load imb.: force 20.2% Step Time Lambda 124800000 2496000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17670e+03 1.19291e+04 1.86121e+01 7.24968e+01 -8.85709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44659e+04 -1.51259e+04 -1.22966e+05 3.10799e+04 -9.18859e+04 Temperature Pressure (bar) Constr. rmsd 3.04400e+02 4.96194e+01 1.96876e-04 DD step 124804999 load imb.: force 22.5% Step Time Lambda 124805000 2496100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06036e+03 1.19213e+04 1.71940e+01 5.56110e+01 -8.91592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46966e+04 -1.51024e+04 -1.23904e+05 3.04129e+04 -9.34909e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 7.16453e+01 1.95645e-04 DD step 124809999 load imb.: force 21.9% Step Time Lambda 124810000 2496200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91519e+03 1.19103e+04 2.86854e+01 4.52814e+01 -9.00304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42396e+04 -1.50792e+04 -1.24450e+05 3.08718e+04 -9.35779e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -4.97080e+01 2.03163e-04 DD step 124814999 load imb.: force 25.0% Step Time Lambda 124815000 2496300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12682e+03 1.18625e+04 1.33996e+01 6.69389e+01 -8.93733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39829e+04 -1.50549e+04 -1.23341e+05 2.99918e+04 -9.33495e+04 Temperature Pressure (bar) Constr. rmsd 2.93743e+02 -1.75156e+01 1.95241e-04 DD step 124819999 load imb.: force 24.4% Step Time Lambda 124820000 2496400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99426e+03 1.19542e+04 2.90920e+01 7.69697e+01 -8.90304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41868e+04 -1.50544e+04 -1.23217e+05 3.05714e+04 -9.26457e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 1.26271e+02 1.97562e-04 DD step 124824999 load imb.: force 22.8% Step Time Lambda 124825000 2496500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08248e+03 1.16579e+04 2.35963e+01 4.20779e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40785e+04 -1.48273e+04 -1.23442e+05 3.07738e+04 -9.26678e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 5.51732e+01 1.90834e-04 DD step 124829999 load imb.: force 18.7% Step Time Lambda 124830000 2496600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87885e+03 1.19001e+04 1.32765e+01 4.98159e+01 -8.91525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36811e+04 -1.48818e+04 -1.22873e+05 3.03743e+04 -9.24992e+04 Temperature Pressure (bar) Constr. rmsd 2.97489e+02 -1.87185e+01 1.90364e-04 DD step 124834999 load imb.: force 23.2% Step Time Lambda 124835000 2496700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04305e+03 1.18110e+04 1.18453e+01 5.43942e+01 -8.90296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.50395e+04 -1.23515e+05 3.05128e+04 -9.30027e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -2.64801e+01 2.09772e-04 DD step 124839999 load imb.: force 26.3% Step Time Lambda 124840000 2496800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82909e+03 1.18216e+04 1.99305e+01 4.86978e+01 -8.90153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38343e+04 -1.49684e+04 -1.23099e+05 3.10135e+04 -9.20852e+04 Temperature Pressure (bar) Constr. rmsd 3.03749e+02 -4.49955e+00 1.94164e-04 DD step 124844999 load imb.: force 29.5% Step Time Lambda 124845000 2496900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98867e+03 1.19067e+04 2.27694e+01 7.88568e+01 -8.92866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41292e+04 -1.51329e+04 -1.23552e+05 3.08014e+04 -9.27503e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 1.89114e+01 1.88056e-04 DD step 124849999 load imb.: force 22.3% Step Time Lambda 124850000 2497000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01065e+03 1.17950e+04 1.98183e+01 7.66703e+01 -8.98325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41167e+04 -1.50609e+04 -1.24108e+05 3.08260e+04 -9.32818e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 4.57476e+01 1.99988e-04 DD step 124854999 load imb.: force 19.4% Step Time Lambda 124855000 2497100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06171e+03 1.17458e+04 1.30289e+01 6.34341e+01 -8.93691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36615e+04 -1.49348e+04 -1.23081e+05 3.06853e+04 -9.23961e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -4.13948e+01 1.92062e-04 DD step 124859999 load imb.: force 25.3% Step Time Lambda 124860000 2497200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79265e+03 1.18955e+04 1.21619e+01 5.54202e+01 -8.90718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39761e+04 -1.48484e+04 -1.23141e+05 3.09099e+04 -9.22308e+04 Temperature Pressure (bar) Constr. rmsd 3.02735e+02 -2.17812e+01 1.89375e-04 DD step 124864999 load imb.: force 29.7% Step Time Lambda 124865000 2497300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03619e+03 1.20028e+04 1.28684e+01 6.55616e+01 -8.86967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45160e+04 -1.50469e+04 -1.23142e+05 3.06377e+04 -9.25045e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 7.90523e+01 1.90528e-04 DD step 124869999 load imb.: force 23.6% Step Time Lambda 124870000 2497400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93937e+03 1.19811e+04 1.79438e+01 4.81352e+01 -8.96459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33763e+04 -1.48719e+04 -1.22908e+05 3.07140e+04 -9.21936e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 -4.08149e+01 1.97342e-04 DD step 124874999 load imb.: force 20.5% Step Time Lambda 124875000 2497500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11917e+03 1.20845e+04 1.78070e+01 4.72692e+01 -8.91941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39707e+04 -1.51514e+04 -1.23047e+05 3.07466e+04 -9.23009e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 4.69639e+01 1.92418e-04 DD step 124879999 load imb.: force 21.0% Step Time Lambda 124880000 2497600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15305e+03 1.18016e+04 1.55864e+01 6.84447e+01 -8.96896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42807e+04 -1.51136e+04 -1.24045e+05 3.06124e+04 -9.34329e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 -8.37212e+00 1.87318e-04 DD step 124884999 load imb.: force 24.6% Step Time Lambda 124885000 2497700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02472e+03 1.16982e+04 9.84920e+00 6.94739e+01 -8.96355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34549e+04 -1.49716e+04 -1.23260e+05 3.03843e+04 -9.28755e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 7.70367e+01 2.03291e-04 DD step 124889999 load imb.: force 18.4% Step Time Lambda 124890000 2497800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25552e+03 1.17852e+04 1.70639e+01 4.84987e+01 -8.94639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38710e+04 -1.49598e+04 -1.23188e+05 3.11613e+04 -9.20271e+04 Temperature Pressure (bar) Constr. rmsd 3.05197e+02 5.07730e+01 2.02903e-04 DD step 124894999 load imb.: force 23.1% Step Time Lambda 124895000 2497900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04335e+03 1.19200e+04 1.39094e+01 6.19022e+01 -8.90352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47871e+04 -1.50947e+04 -1.23878e+05 3.04317e+04 -9.34462e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 1.10905e+01 1.98581e-04 DD step 124899999 load imb.: force 21.3% Step Time Lambda 124900000 2498000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04388e+03 1.18991e+04 1.23567e+01 6.14255e+01 -8.88566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41009e+04 -1.51046e+04 -1.23045e+05 3.03524e+04 -9.26930e+04 Temperature Pressure (bar) Constr. rmsd 2.97275e+02 -1.61423e+01 1.89887e-04 DD step 124904999 load imb.: force 22.8% Step Time Lambda 124905000 2498100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95967e+03 1.18886e+04 8.67441e+00 4.22980e+01 -8.90937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40890e+04 -1.50527e+04 -1.23336e+05 3.06723e+04 -9.26638e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 7.63128e+01 1.88561e-04 DD step 124909999 load imb.: force 23.3% Step Time Lambda 124910000 2498200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10882e+03 1.17525e+04 2.07827e+01 6.40770e+01 -8.97858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41208e+04 -1.49275e+04 -1.23888e+05 3.02367e+04 -9.36512e+04 Temperature Pressure (bar) Constr. rmsd 2.96142e+02 3.50525e+01 1.89013e-04 DD step 124914999 load imb.: force 22.1% Step Time Lambda 124915000 2498300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18291e+03 1.20686e+04 2.63507e+01 6.00480e+01 -8.94970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36529e+04 -1.50324e+04 -1.22844e+05 3.08084e+04 -9.20360e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 -7.43556e+01 1.98440e-04 DD step 124919999 load imb.: force 20.9% Step Time Lambda 124920000 2498400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07152e+03 1.18954e+04 3.06176e+01 4.75480e+01 -8.88783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35861e+04 -1.49723e+04 -1.22392e+05 3.04364e+04 -9.19554e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 2.81328e+01 2.02903e-04 DD step 124924999 load imb.: force 23.1% Step Time Lambda 124925000 2498500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95153e+03 1.19365e+04 1.21402e+01 6.33396e+01 -8.96028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38126e+04 -1.49817e+04 -1.23434e+05 3.04086e+04 -9.30249e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 -9.41819e+01 1.90157e-04 DD step 124929999 load imb.: force 22.2% Step Time Lambda 124930000 2498600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04746e+03 1.18100e+04 2.28451e+01 5.04290e+01 -8.84581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40294e+04 -1.49823e+04 -1.22539e+05 3.07555e+04 -9.17835e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 3.21753e+00 1.99210e-04 DD step 124934999 load imb.: force 24.0% Step Time Lambda 124935000 2498700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17473e+03 1.20651e+04 2.22628e+01 4.97368e+01 -8.92270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39487e+04 -1.51173e+04 -1.22981e+05 3.08350e+04 -9.21462e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 -5.62355e+01 1.98491e-04 DD step 124939999 load imb.: force 22.4% Step Time Lambda 124940000 2498800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16953e+03 1.18146e+04 1.84226e+01 6.54750e+01 -8.93324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39911e+04 -1.51683e+04 -1.23424e+05 3.05394e+04 -9.28843e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 5.44039e+01 1.98669e-04 DD step 124944999 load imb.: force 25.3% Step Time Lambda 124945000 2498900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28133e+03 1.18404e+04 1.50966e+01 6.80222e+01 -8.93727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41825e+04 -1.50833e+04 -1.23434e+05 3.07141e+04 -9.27195e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 5.32524e+01 2.01511e-04 DD step 124949999 load imb.: force 23.8% Step Time Lambda 124950000 2499000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01985e+03 1.18917e+04 1.65713e+01 3.92967e+01 -8.90003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37736e+04 -1.49495e+04 -1.22756e+05 3.10687e+04 -9.16872e+04 Temperature Pressure (bar) Constr. rmsd 3.04291e+02 -1.61995e+01 2.18440e-04 DD step 124954999 load imb.: force 24.5% Step Time Lambda 124955000 2499100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14395e+03 1.18064e+04 1.98070e+01 6.21676e+01 -8.91226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39257e+04 -1.50975e+04 -1.23114e+05 3.06126e+04 -9.25009e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 -7.79962e+01 1.97584e-04 DD step 124959999 load imb.: force 26.5% Step Time Lambda 124960000 2499200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04680e+03 1.18534e+04 1.76183e+01 5.56308e+01 -8.89843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37743e+04 -1.50398e+04 -1.22825e+05 3.05387e+04 -9.22861e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 -3.91297e+01 2.00105e-04 DD step 124964999 load imb.: force 23.8% Step Time Lambda 124965000 2499300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99261e+03 1.18959e+04 5.84810e+00 2.36866e+01 -8.88129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46867e+04 -1.49604e+04 -1.23542e+05 3.08527e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 1.27537e+01 2.07013e-04 DD step 124969999 load imb.: force 21.1% Step Time Lambda 124970000 2499400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24174e+03 1.18586e+04 1.75994e+01 5.51279e+01 -8.89574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39285e+04 -1.51878e+04 -1.22901e+05 3.07102e+04 -9.21905e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -3.57017e+01 1.95669e-04 DD step 124974999 load imb.: force 23.3% Step Time Lambda 124975000 2499500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08106e+03 1.19295e+04 1.40536e+01 5.29637e+01 -8.95236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38227e+04 -1.50979e+04 -1.23366e+05 3.07574e+04 -9.26091e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 1.00441e+02 2.07905e-04 DD step 124979999 load imb.: force 21.5% Step Time Lambda 124980000 2499600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28177e+03 1.18392e+04 1.26022e+01 6.68601e+01 -8.88735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43977e+04 -1.50628e+04 -1.23134e+05 3.07587e+04 -9.23748e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 1.05776e+02 1.96624e-04 DD step 124984999 load imb.: force 24.8% Step Time Lambda 124985000 2499700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02735e+03 1.19759e+04 1.29965e+01 6.42139e+01 -8.91767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40412e+04 -1.50553e+04 -1.23193e+05 3.11288e+04 -9.20640e+04 Temperature Pressure (bar) Constr. rmsd 3.04879e+02 1.17445e+02 2.01335e-04 DD step 124989999 load imb.: force 22.4% Step Time Lambda 124990000 2499800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03557e+03 1.19517e+04 1.91918e+01 4.00395e+01 -8.94912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46331e+04 -1.50163e+04 -1.24094e+05 3.01904e+04 -9.39037e+04 Temperature Pressure (bar) Constr. rmsd 2.95688e+02 -4.14015e+00 1.98453e-04 DD step 124994999 load imb.: force 23.4% Step Time Lambda 124995000 2499900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06950e+03 1.17549e+04 1.28219e+01 6.06415e+01 -8.89883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34033e+04 -1.49080e+04 -1.22402e+05 3.05579e+04 -9.18439e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -2.26933e+01 2.09356e-04 DD step 124999999 load imb.: force 22.7% Step Time Lambda 125000000 2500000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01797e+03 1.19651e+04 2.61094e+01 4.79510e+01 -8.89987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45776e+04 -1.51062e+04 -1.23625e+05 3.07537e+04 -9.28717e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 1.00003e+02 2.05037e-04 DD step 125004999 load imb.: force 21.7% Step Time Lambda 125005000 2500100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17964e+03 1.18371e+04 9.95592e+00 6.42070e+01 -8.91657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.51538e+04 -1.23286e+05 3.03137e+04 -9.29728e+04 Temperature Pressure (bar) Constr. rmsd 2.96895e+02 -1.72991e+01 1.86770e-04 DD step 125009999 load imb.: force 26.3% Step Time Lambda 125010000 2500200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08503e+03 1.18732e+04 2.03595e+01 7.97539e+01 -8.88015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38527e+04 -1.49921e+04 -1.22588e+05 3.04542e+04 -9.21338e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 6.13253e+00 2.01420e-04 Writing checkpoint, step 125014120 at Sat Apr 4 21:39:02 2015 DD step 125014999 load imb.: force 24.3% Step Time Lambda 125015000 2500300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87370e+03 1.18725e+04 1.19827e+01 4.21381e+01 -8.95392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41363e+04 -1.49817e+04 -1.23857e+05 3.04344e+04 -9.34225e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 -1.89934e+01 1.96120e-04 DD step 125019999 load imb.: force 21.5% Step Time Lambda 125020000 2500400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15824e+03 1.18005e+04 6.89520e+00 5.02605e+01 -8.88929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43681e+04 -1.50771e+04 -1.23322e+05 3.06912e+04 -9.26310e+04 Temperature Pressure (bar) Constr. rmsd 3.00593e+02 8.27543e+01 2.02241e-04 DD step 125024999 load imb.: force 23.7% Step Time Lambda 125025000 2500500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39564e+03 1.19879e+04 1.57939e+01 7.11848e+01 -8.97486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38012e+04 -1.51328e+04 -1.23212e+05 3.09702e+04 -9.22419e+04 Temperature Pressure (bar) Constr. rmsd 3.03325e+02 -6.49873e+00 1.91315e-04 DD step 125029999 load imb.: force 22.1% Step Time Lambda 125030000 2500600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04742e+03 1.18819e+04 1.71627e+01 4.77560e+01 -8.88199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41320e+04 -1.49254e+04 -1.22883e+05 3.06512e+04 -9.22318e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 6.47564e+01 2.04196e-04 DD step 125034999 load imb.: force 24.2% Step Time Lambda 125035000 2500700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92881e+03 1.20866e+04 1.44555e+01 5.65005e+01 -8.92840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41807e+04 -1.50507e+04 -1.23429e+05 3.06469e+04 -9.27821e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 -3.16291e+01 1.93888e-04 DD step 125039999 load imb.: force 23.2% Step Time Lambda 125040000 2500800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01053e+03 1.18064e+04 2.16391e+01 3.55078e+01 -8.92783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38243e+04 -1.49464e+04 -1.23175e+05 3.09229e+04 -9.22521e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -3.48105e+01 1.94735e-04 DD step 125044999 load imb.: force 23.6% Step Time Lambda 125045000 2500900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99796e+03 1.19787e+04 1.18040e+01 5.98224e+01 -8.94148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41402e+04 -1.50891e+04 -1.23596e+05 3.03033e+04 -9.32924e+04 Temperature Pressure (bar) Constr. rmsd 2.96794e+02 3.58397e+01 1.90262e-04 DD step 125049999 load imb.: force 22.0% Step Time Lambda 125050000 2501000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93139e+03 1.17967e+04 2.42587e+01 7.47485e+01 -8.92184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31571e+04 -1.51220e+04 -1.22670e+05 3.05015e+04 -9.21688e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 -3.99957e+01 2.00734e-04 DD step 125054999 load imb.: force 24.5% Step Time Lambda 125055000 2501100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13002e+03 1.20502e+04 1.77181e+01 7.37943e+01 -8.90178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38188e+04 -1.50377e+04 -1.22603e+05 3.02279e+04 -9.23747e+04 Temperature Pressure (bar) Constr. rmsd 2.96056e+02 -5.77948e+01 2.04097e-04 DD step 125059999 load imb.: force 20.3% Step Time Lambda 125060000 2501200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85295e+03 1.21369e+04 1.43460e+01 6.89687e+01 -8.85427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.51344e+04 -1.23039e+05 3.07391e+04 -9.22997e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 9.50162e+00 2.00852e-04 DD step 125064999 load imb.: force 23.3% Step Time Lambda 125065000 2501300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94089e+03 1.18397e+04 3.12472e+01 7.21512e+01 -8.88371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43413e+04 -1.50590e+04 -1.23353e+05 3.09535e+04 -9.23999e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 1.16753e+02 1.93464e-04 DD step 125069999 load imb.: force 26.9% Step Time Lambda 125070000 2501400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94297e+03 1.18396e+04 2.37466e+01 6.96248e+01 -8.97008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41680e+04 -1.50008e+04 -1.23994e+05 3.07737e+04 -9.32200e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 1.38114e+01 2.07259e-04 DD step 125074999 load imb.: force 20.9% Step Time Lambda 125075000 2501500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16356e+03 1.20140e+04 1.22186e+01 6.70200e+01 -8.95680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41834e+04 -1.51236e+04 -1.23618e+05 3.07603e+04 -9.28580e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 4.15715e+01 1.89353e-04 DD step 125079999 load imb.: force 21.0% Step Time Lambda 125080000 2501600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93803e+03 1.19084e+04 1.83397e+01 5.52633e+01 -8.92018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41014e+04 -1.50403e+04 -1.23423e+05 3.01925e+04 -9.32309e+04 Temperature Pressure (bar) Constr. rmsd 2.95709e+02 1.41203e+01 1.92039e-04 DD step 125084999 load imb.: force 23.7% Step Time Lambda 125085000 2501700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95373e+03 1.19621e+04 1.96804e+01 5.82658e+01 -8.92344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40729e+04 -1.49716e+04 -1.23285e+05 3.05044e+04 -9.27807e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 5.00558e+01 1.96323e-04 DD step 125089999 load imb.: force 27.1% Step Time Lambda 125090000 2501800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24047e+03 1.20046e+04 3.68542e+01 6.58816e+01 -8.92172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47350e+04 -1.52620e+04 -1.23866e+05 3.08084e+04 -9.30580e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 -2.03317e+01 2.01363e-04 DD step 125094999 load imb.: force 23.5% Step Time Lambda 125095000 2501900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07568e+03 1.20438e+04 1.61763e+01 5.10672e+01 -9.01868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42667e+04 -1.50064e+04 -1.24273e+05 3.06723e+04 -9.36008e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 -1.00312e+02 2.02143e-04 DD step 125099999 load imb.: force 26.0% Step Time Lambda 125100000 2502000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11811e+03 1.15675e+04 2.83060e+01 5.35768e+01 -8.96522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32517e+04 -1.48394e+04 -1.22976e+05 3.08252e+04 -9.21506e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 1.81843e+01 2.02232e-04 DD step 125104999 load imb.: force 26.5% Step Time Lambda 125105000 2502100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11177e+03 1.18334e+04 1.55456e+01 5.35803e+01 -8.91386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39182e+04 -1.50549e+04 -1.23097e+05 3.05388e+04 -9.25586e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 4.70378e+00 2.00217e-04 DD step 125109999 load imb.: force 20.5% Step Time Lambda 125110000 2502200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14495e+03 1.18742e+04 1.97229e+01 6.19025e+01 -8.88902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29543e+04 -1.50223e+04 -1.21766e+05 3.09175e+04 -9.08485e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 -6.65945e+01 1.97632e-04 DD step 125114999 load imb.: force 23.7% Step Time Lambda 125115000 2502300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11175e+03 1.18062e+04 1.58292e+01 3.90758e+01 -8.88615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32826e+04 -1.50175e+04 -1.22189e+05 3.09803e+04 -9.12084e+04 Temperature Pressure (bar) Constr. rmsd 3.03424e+02 8.13007e+01 1.98268e-04 DD step 125119999 load imb.: force 24.3% Step Time Lambda 125120000 2502400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14013e+03 1.18890e+04 1.45828e+01 5.23962e+01 -8.89323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36342e+04 -1.50256e+04 -1.22496e+05 3.09417e+04 -9.15542e+04 Temperature Pressure (bar) Constr. rmsd 3.03047e+02 -5.72592e+01 1.96554e-04 DD step 125124999 load imb.: force 21.0% Step Time Lambda 125125000 2502500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23053e+03 1.19250e+04 1.27057e+01 5.27821e+01 -8.93882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37833e+04 -1.51820e+04 -1.23132e+05 3.06889e+04 -9.24435e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 4.96454e+01 2.05010e-04 DD step 125129999 load imb.: force 25.6% Step Time Lambda 125130000 2502600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94951e+03 1.18726e+04 1.46212e+01 5.07757e+01 -8.92819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41571e+04 -1.48854e+04 -1.23437e+05 3.07262e+04 -9.27106e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 1.38763e+01 1.93698e-04 DD step 125134999 load imb.: force 29.8% Step Time Lambda 125135000 2502700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06580e+03 1.16223e+04 2.99760e+01 5.07331e+01 -8.92941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34166e+04 -1.48652e+04 -1.22807e+05 2.97777e+04 -9.30295e+04 Temperature Pressure (bar) Constr. rmsd 2.91646e+02 -4.45108e+01 2.00385e-04 DD step 125139999 load imb.: force 20.7% Step Time Lambda 125140000 2502800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20705e+03 1.18293e+04 1.15322e+01 4.61690e+01 -8.89262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38224e+04 -1.50885e+04 -1.22743e+05 3.08957e+04 -9.18474e+04 Temperature Pressure (bar) Constr. rmsd 3.02596e+02 1.34958e+02 1.98792e-04 DD step 125144999 load imb.: force 24.8% Step Time Lambda 125145000 2502900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07954e+03 1.18332e+04 2.55287e+01 4.80977e+01 -8.95112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40986e+04 -1.50492e+04 -1.23673e+05 3.06528e+04 -9.30198e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 -4.18224e+01 2.07269e-04 DD step 125149999 load imb.: force 25.3% Step Time Lambda 125150000 2503000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16003e+03 1.19671e+04 1.47206e+01 5.72618e+01 -8.95856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44289e+04 -1.50105e+04 -1.23826e+05 3.04127e+04 -9.34132e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 5.30750e+01 2.03833e-04 DD step 125154999 load imb.: force 21.3% Step Time Lambda 125155000 2503100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88153e+03 1.19611e+04 1.63803e+01 6.61083e+01 -8.90471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40322e+04 -1.50647e+04 -1.23219e+05 3.05876e+04 -9.26312e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 6.07605e+01 1.93032e-04 DD step 125159999 load imb.: force 22.0% Step Time Lambda 125160000 2503200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02891e+03 1.19329e+04 1.88291e+01 7.75755e+01 -8.86784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43435e+04 -1.50476e+04 -1.23011e+05 3.03641e+04 -9.26472e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 1.33268e+02 2.00876e-04 DD step 125164999 load imb.: force 23.5% Step Time Lambda 125165000 2503300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98091e+03 1.17662e+04 7.75778e+00 6.01853e+01 -8.93062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39159e+04 -1.49218e+04 -1.23329e+05 3.12529e+04 -9.20760e+04 Temperature Pressure (bar) Constr. rmsd 3.06095e+02 3.71051e+01 1.93527e-04 DD step 125169999 load imb.: force 25.2% Step Time Lambda 125170000 2503400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89187e+03 1.20326e+04 2.95953e+01 6.56018e+01 -8.88168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38939e+04 -1.50052e+04 -1.22696e+05 3.08571e+04 -9.18392e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 -4.65906e+01 1.94610e-04 DD step 125174999 load imb.: force 23.1% Step Time Lambda 125175000 2503500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01654e+03 1.19703e+04 1.57078e+01 5.45315e+01 -8.97515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43253e+04 -1.50793e+04 -1.24099e+05 3.08763e+04 -9.32228e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 7.16479e+00 2.19612e-04 DD step 125179999 load imb.: force 22.3% Step Time Lambda 125180000 2503600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10635e+03 1.18885e+04 2.24420e+01 5.35852e+01 -8.94295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40087e+04 -1.50128e+04 -1.23380e+05 3.07743e+04 -9.26059e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 -4.09164e+01 1.97091e-04 DD step 125184999 load imb.: force 26.3% Step Time Lambda 125185000 2503700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01777e+03 1.20582e+04 2.37988e+01 5.90611e+01 -8.94648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42430e+04 -1.52013e+04 -1.23750e+05 3.07215e+04 -9.30288e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -4.60571e+01 2.03956e-04 DD step 125189999 load imb.: force 26.2% Step Time Lambda 125190000 2503800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32127e+03 1.19987e+04 9.57093e+00 8.88802e+01 -8.98591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42576e+04 -1.50170e+04 -1.23715e+05 3.09205e+04 -9.27948e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 6.03162e+01 2.03459e-04 DD step 125194999 load imb.: force 23.7% Step Time Lambda 125195000 2503900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07099e+03 1.16697e+04 1.42653e+01 5.83062e+01 -8.96335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42488e+04 -1.50172e+04 -1.24086e+05 3.08234e+04 -9.32628e+04 Temperature Pressure (bar) Constr. rmsd 3.01888e+02 4.50986e+00 1.97682e-04 DD step 125199999 load imb.: force 21.1% Step Time Lambda 125200000 2504000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03278e+03 1.17698e+04 2.69645e+01 4.50891e+01 -8.93979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37357e+04 -1.50337e+04 -1.23293e+05 3.09887e+04 -9.23040e+04 Temperature Pressure (bar) Constr. rmsd 3.03506e+02 3.81797e+01 2.02760e-04 DD step 125204999 load imb.: force 26.1% Step Time Lambda 125205000 2504100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06444e+03 1.16975e+04 1.67515e+01 5.41994e+01 -8.92377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41202e+04 -1.48985e+04 -1.23424e+05 3.06783e+04 -9.27453e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 2.81971e+01 1.95659e-04 DD step 125209999 load imb.: force 22.1% Step Time Lambda 125210000 2504200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89249e+03 1.18466e+04 1.50904e+01 6.87231e+01 -8.84721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44226e+04 -1.50898e+04 -1.23162e+05 3.09293e+04 -9.22322e+04 Temperature Pressure (bar) Constr. rmsd 3.02925e+02 -3.68584e+01 1.88903e-04 DD step 125214999 load imb.: force 21.6% Step Time Lambda 125215000 2504300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06292e+03 1.19906e+04 1.50454e+01 5.71034e+01 -8.90715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45535e+04 -1.51596e+04 -1.23659e+05 3.05413e+04 -9.31176e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 1.10081e+02 2.09641e-04 DD step 125219999 load imb.: force 23.3% Step Time Lambda 125220000 2504400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20652e+03 1.19911e+04 1.51983e+01 5.62502e+01 -8.92051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39768e+04 -1.51021e+04 -1.23015e+05 3.14497e+04 -9.15653e+04 Temperature Pressure (bar) Constr. rmsd 3.08021e+02 -2.28311e+01 2.07975e-04 DD step 125224999 load imb.: force 23.7% Step Time Lambda 125225000 2504500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94100e+03 1.18517e+04 2.45890e+01 5.65769e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34754e+04 -1.49503e+04 -1.22802e+05 3.02188e+04 -9.25827e+04 Temperature Pressure (bar) Constr. rmsd 2.95967e+02 -3.66755e+01 1.86376e-04 DD step 125229999 load imb.: force 31.8% Step Time Lambda 125230000 2504600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15663e+03 1.23327e+04 1.94672e+01 5.91303e+01 -8.88894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46232e+04 -1.52959e+04 -1.23241e+05 3.07918e+04 -9.24487e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 1.10419e+00 2.08174e-04 DD step 125234999 load imb.: force 28.0% Step Time Lambda 125235000 2504700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28318e+03 1.19971e+04 2.73737e+01 6.77462e+01 -8.93574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40802e+04 -1.49935e+04 -1.23056e+05 3.05621e+04 -9.24935e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -1.44121e+01 1.87784e-04 DD step 125239999 load imb.: force 22.5% Step Time Lambda 125240000 2504800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00581e+03 1.20519e+04 2.04227e+01 6.05294e+01 -8.95732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39648e+04 -1.50400e+04 -1.23439e+05 3.06393e+04 -9.28000e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 1.05246e+01 1.92818e-04 DD step 125244999 load imb.: force 23.1% Step Time Lambda 125245000 2504900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16223e+03 1.19619e+04 6.32607e+00 7.42584e+01 -8.94781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42786e+04 -1.51811e+04 -1.23733e+05 3.06256e+04 -9.31075e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 -2.66542e+01 2.05069e-04 DD step 125249999 load imb.: force 21.7% Step Time Lambda 125250000 2505000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00106e+03 1.20230e+04 2.60002e+01 7.30793e+01 -8.94899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37898e+04 -1.50612e+04 -1.23218e+05 3.04181e+04 -9.27997e+04 Temperature Pressure (bar) Constr. rmsd 2.97918e+02 -4.16668e+01 1.90991e-04 DD step 125254999 load imb.: force 20.0% Step Time Lambda 125255000 2505100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24434e+03 1.18482e+04 2.16848e+01 6.10604e+01 -8.94682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38052e+04 -1.49864e+04 -1.23085e+05 3.09934e+04 -9.20912e+04 Temperature Pressure (bar) Constr. rmsd 3.03553e+02 3.03578e+01 2.10559e-04 DD step 125259999 load imb.: force 22.5% Step Time Lambda 125260000 2505200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16450e+03 1.19452e+04 1.70382e+01 5.88974e+01 -8.96026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47651e+04 -1.52212e+04 -1.24403e+05 3.06258e+04 -9.37775e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 5.17479e+01 1.84459e-04 DD step 125264999 load imb.: force 25.0% Step Time Lambda 125265000 2505300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99625e+03 1.15746e+04 1.67642e+01 6.80392e+01 -8.91614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31235e+04 -1.48078e+04 -1.22437e+05 3.05200e+04 -9.19170e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -7.97704e+01 2.02246e-04 DD step 125269999 load imb.: force 23.0% Step Time Lambda 125270000 2505400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11360e+03 1.20389e+04 2.95933e+01 6.13843e+01 -8.94782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42927e+04 -1.51974e+04 -1.23725e+05 3.07453e+04 -9.29795e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 1.04770e+02 1.91481e-04 DD step 125274999 load imb.: force 21.5% Step Time Lambda 125275000 2505500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10236e+03 1.16689e+04 2.49553e+01 7.18549e+01 -8.92574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39351e+04 -1.49701e+04 -1.23295e+05 3.05348e+04 -9.27597e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 4.15378e+01 1.92791e-04 DD step 125279999 load imb.: force 22.7% Step Time Lambda 125280000 2505600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16629e+03 1.17730e+04 2.15448e+01 6.06451e+01 -8.87879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34936e+04 -1.49929e+04 -1.22253e+05 3.06091e+04 -9.16436e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 1.65200e+01 1.94771e-04 DD step 125284999 load imb.: force 23.1% Step Time Lambda 125285000 2505700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13452e+03 1.20775e+04 1.33941e+01 5.85610e+01 -8.94399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38874e+04 -1.51181e+04 -1.23161e+05 3.09049e+04 -9.22566e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 1.27619e-01 1.97375e-04 DD step 125289999 load imb.: force 21.0% Step Time Lambda 125290000 2505800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98725e+03 1.19260e+04 1.56727e+01 6.48123e+01 -8.95746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35444e+04 -1.50860e+04 -1.23211e+05 3.10119e+04 -9.21994e+04 Temperature Pressure (bar) Constr. rmsd 3.03734e+02 -1.10915e+02 2.01013e-04 DD step 125294999 load imb.: force 22.4% Step Time Lambda 125295000 2505900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90387e+03 1.21520e+04 2.25266e+01 4.93768e+01 -8.89675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41417e+04 -1.51542e+04 -1.23136e+05 3.06500e+04 -9.24858e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 4.78305e+00 2.15234e-04 DD step 125299999 load imb.: force 23.7% Step Time Lambda 125300000 2506000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88989e+03 1.18596e+04 2.42132e+01 5.98773e+01 -8.88853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35491e+04 -1.49008e+04 -1.22502e+05 3.10898e+04 -9.14118e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 -3.29824e+01 2.06675e-04 DD step 125304999 load imb.: force 23.3% Step Time Lambda 125305000 2506100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93015e+03 1.20549e+04 1.65289e+01 5.22812e+01 -8.93161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45397e+04 -1.50059e+04 -1.23808e+05 3.07081e+04 -9.30997e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 4.37155e+01 2.01241e-04 DD step 125309999 load imb.: force 25.8% Step Time Lambda 125310000 2506200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11787e+03 1.20034e+04 1.67739e+01 4.93939e+01 -8.92150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38612e+04 -1.49866e+04 -1.22875e+05 3.04808e+04 -9.23945e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 -5.72663e+01 1.93396e-04 DD step 125314999 load imb.: force 28.0% Step Time Lambda 125315000 2506300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99442e+03 1.19049e+04 3.11133e+01 5.55448e+01 -8.97612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31880e+04 -1.48905e+04 -1.22854e+05 3.02801e+04 -9.25735e+04 Temperature Pressure (bar) Constr. rmsd 2.96566e+02 2.93325e+01 1.93348e-04 DD step 125319999 load imb.: force 24.7% Step Time Lambda 125320000 2506400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04155e+03 1.19863e+04 1.93934e+01 7.56758e+01 -8.91344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42078e+04 -1.50356e+04 -1.23255e+05 3.04467e+04 -9.28082e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -2.88271e+01 1.91330e-04 DD step 125324999 load imb.: force 26.1% Step Time Lambda 125325000 2506500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05639e+03 1.18948e+04 2.42322e+01 6.80490e+01 -8.89783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41289e+04 -1.50487e+04 -1.23112e+05 3.08956e+04 -9.22168e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 -5.76255e+01 2.03479e-04 DD step 125329999 load imb.: force 23.1% Step Time Lambda 125330000 2506600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87135e+03 1.19283e+04 1.92868e+01 8.24369e+01 -8.92170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45125e+04 -1.49847e+04 -1.23813e+05 3.09761e+04 -9.28368e+04 Temperature Pressure (bar) Constr. rmsd 3.03383e+02 7.83579e+01 2.00661e-04 DD step 125334999 load imb.: force 24.8% Step Time Lambda 125335000 2506700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06292e+03 1.19022e+04 1.70181e+01 6.29424e+01 -8.91830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37952e+04 -1.49804e+04 -1.22914e+05 3.06365e+04 -9.22771e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 -4.98185e+01 1.89573e-04 DD step 125339999 load imb.: force 22.6% Step Time Lambda 125340000 2506800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12472e+03 1.17835e+04 1.14958e+01 7.48753e+01 -8.96476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38935e+04 -1.51261e+04 -1.23672e+05 3.06146e+04 -9.30579e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 -1.08520e+01 2.08456e-04 DD step 125344999 load imb.: force 21.4% Step Time Lambda 125345000 2506900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.19988e+04 1.02746e+01 4.80979e+01 -8.90315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40233e+04 -1.51178e+04 -1.23053e+05 3.08918e+04 -9.21607e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 1.21857e+02 2.04312e-04 DD step 125349999 load imb.: force 23.2% Step Time Lambda 125350000 2507000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97836e+03 1.17359e+04 2.04324e+01 6.67349e+01 -8.94747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40247e+04 -1.49209e+04 -1.23619e+05 3.13179e+04 -9.23010e+04 Temperature Pressure (bar) Constr. rmsd 3.06731e+02 2.14092e+01 2.01127e-04 DD step 125354999 load imb.: force 24.0% Step Time Lambda 125355000 2507100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94832e+03 1.22245e+04 8.77094e+00 5.37521e+01 -8.91566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39581e+04 -1.51213e+04 -1.23001e+05 3.03529e+04 -9.26478e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 -7.88786e+01 1.95892e-04 DD step 125359999 load imb.: force 24.7% Step Time Lambda 125360000 2507200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04003e+03 1.17666e+04 2.37811e+01 7.59204e+01 -8.96353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.50412e+04 -1.23881e+05 3.14359e+04 -9.24450e+04 Temperature Pressure (bar) Constr. rmsd 3.07887e+02 7.26667e+01 2.02613e-04 DD step 125364999 load imb.: force 22.7% Step Time Lambda 125365000 2507300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00024e+03 1.16581e+04 2.14228e+01 3.95556e+01 -8.93912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34811e+04 -1.49748e+04 -1.23128e+05 3.07953e+04 -9.23325e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 -3.05502e+00 1.99048e-04 DD step 125369999 load imb.: force 23.6% Step Time Lambda 125370000 2507400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04647e+03 1.21433e+04 3.06853e+01 4.74250e+01 -8.92540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39983e+04 -1.50270e+04 -1.23011e+05 3.08171e+04 -9.21944e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 2.88057e+01 2.03999e-04 DD step 125374999 load imb.: force 19.0% Step Time Lambda 125375000 2507500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11426e+03 1.21392e+04 1.70843e+01 5.68514e+01 -8.96299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41449e+04 -1.51924e+04 -1.23640e+05 3.04927e+04 -9.31472e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 -2.84989e+01 1.90604e-04 DD step 125379999 load imb.: force 23.1% Step Time Lambda 125380000 2507600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02656e+03 1.18537e+04 1.04340e+01 4.53428e+01 -8.93770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42868e+04 -1.50089e+04 -1.23737e+05 3.06190e+04 -9.31177e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 -3.02577e+01 1.96125e-04 DD step 125384999 load imb.: force 22.8% Step Time Lambda 125385000 2507700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25179e+03 1.19174e+04 1.22998e+01 7.26157e+01 -8.94490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38544e+04 -1.50220e+04 -1.23071e+05 3.09679e+04 -9.21033e+04 Temperature Pressure (bar) Constr. rmsd 3.03303e+02 -4.76520e+01 2.01808e-04 DD step 125389999 load imb.: force 22.0% Step Time Lambda 125390000 2507800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97819e+03 1.20761e+04 1.38107e+01 4.25114e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40647e+04 -1.49711e+04 -1.23067e+05 3.05111e+04 -9.25563e+04 Temperature Pressure (bar) Constr. rmsd 2.98829e+02 2.54245e+01 1.83366e-04 DD step 125394999 load imb.: force 23.0% Step Time Lambda 125395000 2507900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91824e+03 1.16280e+04 1.42911e+01 5.45442e+01 -8.88427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38465e+04 -1.48519e+04 -1.22926e+05 3.06122e+04 -9.23138e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 8.71883e+01 1.95095e-04 DD step 125399999 load imb.: force 24.5% Step Time Lambda 125400000 2508000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04154e+03 1.19281e+04 8.35425e+00 7.17913e+01 -8.96044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45690e+04 -1.49869e+04 -1.24110e+05 3.05694e+04 -9.35410e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 6.21584e+01 2.02113e-04 DD step 125404999 load imb.: force 25.4% Step Time Lambda 125405000 2508100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01768e+03 1.20828e+04 1.48490e+01 5.63838e+01 -8.94682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42093e+04 -1.51709e+04 -1.23677e+05 3.06582e+04 -9.30186e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -7.65814e+01 2.00531e-04 DD step 125409999 load imb.: force 24.8% Step Time Lambda 125410000 2508200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90713e+03 1.18770e+04 2.05091e+01 6.11171e+01 -8.89790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.49424e+04 -1.23368e+05 3.01116e+04 -9.32566e+04 Temperature Pressure (bar) Constr. rmsd 2.94916e+02 1.10113e+02 1.98698e-04 DD step 125414999 load imb.: force 23.9% Step Time Lambda 125415000 2508300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03999e+03 1.19500e+04 3.04083e+01 8.00940e+01 -8.90555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35057e+04 -1.50129e+04 -1.22474e+05 3.04853e+04 -9.19883e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 2.75111e+01 1.93051e-04 DD step 125419999 load imb.: force 24.4% Step Time Lambda 125420000 2508400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08485e+03 1.18647e+04 1.74712e+01 6.26262e+01 -8.86420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45306e+04 -1.50466e+04 -1.23190e+05 3.02962e+04 -9.28934e+04 Temperature Pressure (bar) Constr. rmsd 2.96725e+02 -8.67953e+00 1.93580e-04 DD step 125424999 load imb.: force 24.0% Step Time Lambda 125425000 2508500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04848e+03 1.21699e+04 1.49596e+01 6.43028e+01 -8.91773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42218e+04 -1.51322e+04 -1.23234e+05 3.05049e+04 -9.27287e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 9.63029e+01 2.00849e-04 DD step 125429999 load imb.: force 20.4% Step Time Lambda 125430000 2508600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00410e+03 1.17229e+04 1.66273e+01 5.93609e+01 -8.92967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40046e+04 -1.48557e+04 -1.23354e+05 3.09465e+04 -9.24075e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 3.85101e+01 2.02795e-04 DD step 125434999 load imb.: force 20.4% Step Time Lambda 125435000 2508700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90105e+03 1.18418e+04 1.47943e+01 5.48036e+01 -8.93487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40431e+04 -1.48404e+04 -1.23420e+05 3.03800e+04 -9.30398e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 6.04919e+00 1.96701e-04 DD step 125439999 load imb.: force 23.8% Step Time Lambda 125440000 2508800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96605e+03 1.19715e+04 1.29311e+01 8.56596e+01 -8.84556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.49513e+04 -1.23051e+05 3.10900e+04 -9.19613e+04 Temperature Pressure (bar) Constr. rmsd 3.04499e+02 -9.30828e+01 1.97203e-04 DD step 125444999 load imb.: force 24.7% Step Time Lambda 125445000 2508900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07649e+03 1.20257e+04 2.14648e+01 6.67040e+01 -8.92358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43598e+04 -1.52747e+04 -1.23680e+05 3.05462e+04 -9.31337e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 6.02835e+01 1.98774e-04 DD step 125449999 load imb.: force 21.5% Step Time Lambda 125450000 2509000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13509e+03 1.18586e+04 1.63487e+01 6.91656e+01 -8.93090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42624e+04 -1.51223e+04 -1.23615e+05 3.06174e+04 -9.29971e+04 Temperature Pressure (bar) Constr. rmsd 2.99870e+02 2.18119e+01 2.15189e-04 DD step 125454999 load imb.: force 22.7% Step Time Lambda 125455000 2509100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16829e+03 1.19388e+04 2.59956e+01 5.86918e+01 -8.91830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46645e+04 -1.51369e+04 -1.23793e+05 3.07191e+04 -9.30735e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 7.99432e+01 1.95171e-04 DD step 125459999 load imb.: force 22.4% Step Time Lambda 125460000 2509200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15235e+03 1.22794e+04 1.89343e+01 5.01519e+01 -8.92620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47500e+04 -1.51734e+04 -1.23685e+05 3.08970e+04 -9.27876e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 1.45019e+02 2.09958e-04 DD step 125464999 load imb.: force 24.5% Step Time Lambda 125465000 2509300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06896e+03 1.16685e+04 2.11792e+01 1.27585e+02 -8.97652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34370e+04 -1.48398e+04 -1.23156e+05 3.05239e+04 -9.26318e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 1.18464e+01 1.94155e-04 DD step 125469999 load imb.: force 22.8% Step Time Lambda 125470000 2509400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00774e+03 1.19743e+04 7.22285e+00 5.42501e+01 -8.91408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41394e+04 -1.49669e+04 -1.23204e+05 3.07229e+04 -9.24807e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 8.31285e+01 1.90746e-04 DD step 125474999 load imb.: force 21.1% Step Time Lambda 125475000 2509500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18714e+03 1.19555e+04 1.94898e+01 5.50186e+01 -8.93032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37911e+04 -1.50662e+04 -1.22943e+05 3.09813e+04 -9.19621e+04 Temperature Pressure (bar) Constr. rmsd 3.03435e+02 2.18264e+01 1.91065e-04 Writing checkpoint, step 125477950 at Sat Apr 4 21:54:02 2015 DD step 125479999 load imb.: force 23.9% Step Time Lambda 125480000 2509600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14937e+03 1.17843e+04 1.25527e+01 5.60993e+01 -8.98243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38530e+04 -1.50395e+04 -1.23714e+05 3.06856e+04 -9.30289e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 2.76665e+01 1.96770e-04 DD step 125484999 load imb.: force 23.2% Step Time Lambda 125485000 2509700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96854e+03 1.17977e+04 1.27742e+01 4.83339e+01 -8.93183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39089e+04 -1.49428e+04 -1.23343e+05 3.07567e+04 -9.25859e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 -5.34509e+01 1.88635e-04 DD step 125489999 load imb.: force 22.6% Step Time Lambda 125490000 2509800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04699e+03 1.16936e+04 1.90719e+01 7.48404e+01 -8.96637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40218e+04 -1.50916e+04 -1.23943e+05 3.08677e+04 -9.30749e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 4.65857e+01 1.91567e-04 DD step 125494999 load imb.: force 23.6% Step Time Lambda 125495000 2509900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97045e+03 1.19168e+04 1.32300e+01 7.36260e+01 -8.89973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43219e+04 -1.48736e+04 -1.23219e+05 3.07847e+04 -9.24340e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 -3.65886e+01 2.05355e-04 DD step 125499999 load imb.: force 23.5% Step Time Lambda 125500000 2510000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05244e+03 1.19740e+04 2.35278e+01 5.70929e+01 -8.88118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36836e+04 -1.50646e+04 -1.22453e+05 3.03135e+04 -9.21394e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 -3.57959e+01 2.09084e-04 DD step 125504999 load imb.: force 19.6% Step Time Lambda 125505000 2510100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98758e+03 1.20404e+04 1.78758e+01 5.80270e+01 -8.94823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43484e+04 -1.50082e+04 -1.23735e+05 3.04071e+04 -9.33279e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 -1.65941e+00 1.93043e-04 DD step 125509999 load imb.: force 24.4% Step Time Lambda 125510000 2510200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97195e+03 1.19813e+04 1.10717e+01 5.44488e+01 -8.93554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42943e+04 -1.50229e+04 -1.23654e+05 3.03099e+04 -9.33439e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 -2.34623e+01 1.99281e-04 DD step 125514999 load imb.: force 21.7% Step Time Lambda 125515000 2510300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97352e+03 1.19048e+04 1.39097e+01 7.40462e+01 -8.91590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42443e+04 -1.50729e+04 -1.23510e+05 3.07380e+04 -9.27720e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 1.06524e+01 1.86655e-04 DD step 125519999 load imb.: force 22.0% Step Time Lambda 125520000 2510400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17837e+03 1.17425e+04 2.22919e+01 4.62369e+01 -8.92227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36864e+04 -1.49450e+04 -1.22865e+05 3.05923e+04 -9.22723e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 1.90729e+01 1.97113e-04 DD step 125524999 load imb.: force 24.3% Step Time Lambda 125525000 2510500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82822e+03 1.18496e+04 2.15408e+01 3.96761e+01 -8.94663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38761e+04 -1.48731e+04 -1.23476e+05 3.05030e+04 -9.29734e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 -1.95682e+01 1.85007e-04 DD step 125529999 load imb.: force 26.3% Step Time Lambda 125530000 2510600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92157e+03 1.19385e+04 1.27877e+01 4.86771e+01 -8.95890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37423e+04 -1.49350e+04 -1.23345e+05 3.08479e+04 -9.24970e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 5.19846e+00 1.96849e-04 DD step 125534999 load imb.: force 23.5% Step Time Lambda 125535000 2510700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15392e+03 1.19765e+04 1.05858e+01 5.90562e+01 -8.95264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41154e+04 -1.50939e+04 -1.23536e+05 3.06915e+04 -9.28442e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 6.16229e+01 1.89738e-04 DD step 125539999 load imb.: force 23.0% Step Time Lambda 125540000 2510800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17242e+03 1.17866e+04 2.17905e+01 5.13535e+01 -8.93300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37823e+04 -1.49665e+04 -1.23047e+05 3.08591e+04 -9.21876e+04 Temperature Pressure (bar) Constr. rmsd 3.02238e+02 9.37088e+00 1.99379e-04 DD step 125544999 load imb.: force 23.9% Step Time Lambda 125545000 2510900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06248e+03 1.20173e+04 2.24553e+01 6.51696e+01 -8.91707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41691e+04 -1.50298e+04 -1.23202e+05 3.10192e+04 -9.21829e+04 Temperature Pressure (bar) Constr. rmsd 3.03806e+02 -1.21435e+01 2.09526e-04 DD step 125549999 load imb.: force 23.8% Step Time Lambda 125550000 2511000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06887e+03 1.19729e+04 1.62753e+01 6.15414e+01 -8.94947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45693e+04 -1.52596e+04 -1.24204e+05 3.14926e+04 -9.27115e+04 Temperature Pressure (bar) Constr. rmsd 3.08442e+02 4.60414e+01 2.14855e-04 DD step 125554999 load imb.: force 24.2% Step Time Lambda 125555000 2511100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24368e+03 1.17537e+04 1.87064e+01 7.43389e+01 -8.97479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36872e+04 -1.49779e+04 -1.23323e+05 3.05611e+04 -9.27616e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 -9.81285e+01 1.87746e-04 DD step 125559999 load imb.: force 23.7% Step Time Lambda 125560000 2511200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16083e+03 1.18542e+04 2.51663e+01 5.32495e+01 -8.98357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40374e+04 -1.52020e+04 -1.23982e+05 3.04456e+04 -9.35361e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -7.45776e+01 1.97619e-04 DD step 125564999 load imb.: force 21.6% Step Time Lambda 125565000 2511300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17897e+03 1.19718e+04 8.99275e+00 7.84594e+01 -8.95831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33601e+04 -1.50382e+04 -1.22743e+05 3.07696e+04 -9.19734e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 -3.19078e+01 1.98458e-04 DD step 125569999 load imb.: force 27.4% Step Time Lambda 125570000 2511400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16466e+03 1.18391e+04 1.62379e+01 5.14152e+01 -8.97652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36917e+04 -1.50393e+04 -1.23425e+05 3.04313e+04 -9.29935e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 -1.44991e+01 1.90831e-04 DD step 125574999 load imb.: force 23.1% Step Time Lambda 125575000 2511500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17511e+03 1.18946e+04 1.48622e+01 5.20878e+01 -8.91063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35380e+04 -1.51821e+04 -1.22690e+05 3.01532e+04 -9.25365e+04 Temperature Pressure (bar) Constr. rmsd 2.95324e+02 -4.58385e+01 1.89272e-04 DD step 125579999 load imb.: force 20.7% Step Time Lambda 125580000 2511600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09353e+03 1.18888e+04 1.50116e+01 5.47445e+01 -8.95677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.51504e+04 -1.24152e+05 3.10860e+04 -9.30660e+04 Temperature Pressure (bar) Constr. rmsd 3.04460e+02 6.01754e+01 1.96361e-04 DD step 125584999 load imb.: force 19.4% Step Time Lambda 125585000 2511700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97462e+03 1.17922e+04 1.27593e+01 6.28343e+01 -8.96807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39466e+04 -1.50441e+04 -1.23829e+05 3.03044e+04 -9.35246e+04 Temperature Pressure (bar) Constr. rmsd 2.96804e+02 5.73096e+01 1.93429e-04 DD step 125589999 load imb.: force 26.7% Step Time Lambda 125590000 2511800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15378e+03 1.18918e+04 9.72705e+00 4.51096e+01 -8.96495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41675e+04 -1.51137e+04 -1.23830e+05 3.01413e+04 -9.36889e+04 Temperature Pressure (bar) Constr. rmsd 2.95208e+02 4.88828e+01 1.88348e-04 DD step 125594999 load imb.: force 22.1% Step Time Lambda 125595000 2511900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03385e+03 1.17320e+04 1.14516e+01 5.44729e+01 -8.93368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35239e+04 -1.49971e+04 -1.23026e+05 3.03027e+04 -9.27234e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 4.12447e+00 2.00691e-04 DD step 125599999 load imb.: force 26.4% Step Time Lambda 125600000 2512000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95796e+03 1.17915e+04 7.18069e+00 5.82865e+01 -8.94346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37319e+04 -1.49954e+04 -1.23347e+05 3.06502e+04 -9.26967e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 -1.63855e+01 2.03707e-04 DD step 125604999 load imb.: force 26.8% Step Time Lambda 125605000 2512100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21578e+03 1.19994e+04 1.33346e+01 4.71305e+01 -8.89887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45467e+04 -1.52445e+04 -1.23504e+05 3.04043e+04 -9.30999e+04 Temperature Pressure (bar) Constr. rmsd 2.97783e+02 1.30227e+02 1.97194e-04 DD step 125609999 load imb.: force 23.1% Step Time Lambda 125610000 2512200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03816e+03 1.19871e+04 8.83172e+00 5.50563e+01 -8.93046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40185e+04 -1.50815e+04 -1.23315e+05 3.02517e+04 -9.30638e+04 Temperature Pressure (bar) Constr. rmsd 2.96289e+02 -2.40071e+01 1.90252e-04 DD step 125614999 load imb.: force 22.7% Step Time Lambda 125615000 2512300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14309e+03 1.18086e+04 1.12807e+01 5.77347e+01 -8.94506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38744e+04 -1.51423e+04 -1.23447e+05 3.10487e+04 -9.23978e+04 Temperature Pressure (bar) Constr. rmsd 3.04094e+02 5.72729e+01 1.99481e-04 DD step 125619999 load imb.: force 27.1% Step Time Lambda 125620000 2512400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92615e+03 1.17149e+04 1.81269e+01 6.39578e+01 -8.91926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29222e+04 -1.49069e+04 -1.22299e+05 3.06217e+04 -9.16769e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 2.22909e+01 1.93642e-04 DD step 125624999 load imb.: force 24.1% Step Time Lambda 125625000 2512500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11093e+03 1.17878e+04 1.79551e+01 6.10434e+01 -8.94635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37401e+04 -1.50148e+04 -1.23241e+05 3.07046e+04 -9.25361e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 -1.79385e+01 1.93542e-04 DD step 125629999 load imb.: force 24.8% Step Time Lambda 125630000 2512600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02067e+03 1.18089e+04 2.48542e+01 5.20822e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37520e+04 -1.48895e+04 -1.23063e+05 3.05349e+04 -9.25279e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 -7.02849e+01 1.92208e-04 DD step 125634999 load imb.: force 22.5% Step Time Lambda 125635000 2512700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90267e+03 1.17106e+04 1.52718e+01 5.89768e+01 -8.92590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44392e+04 -1.49387e+04 -1.23949e+05 3.10271e+04 -9.29222e+04 Temperature Pressure (bar) Constr. rmsd 3.03883e+02 -6.20807e+00 2.05411e-04 DD step 125639999 load imb.: force 23.5% Step Time Lambda 125640000 2512800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06679e+03 1.18992e+04 6.75939e+00 7.86974e+01 -8.87456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47179e+04 -1.50924e+04 -1.23504e+05 3.11856e+04 -9.23189e+04 Temperature Pressure (bar) Constr. rmsd 3.05435e+02 -1.89776e+01 1.92042e-04 DD step 125644999 load imb.: force 24.8% Step Time Lambda 125645000 2512900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05942e+03 1.18904e+04 1.53712e+01 5.27261e+01 -8.89323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37578e+04 -1.50420e+04 -1.22714e+05 3.08919e+04 -9.18223e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -1.45413e+01 1.99700e-04 DD step 125649999 load imb.: force 25.2% Step Time Lambda 125650000 2513000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87553e+03 1.18984e+04 2.30043e+01 5.57784e+01 -8.93937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35303e+04 -1.49555e+04 -1.23027e+05 2.96959e+04 -9.33309e+04 Temperature Pressure (bar) Constr. rmsd 2.90845e+02 -9.69630e+00 1.93646e-04 DD step 125654999 load imb.: force 24.0% Step Time Lambda 125655000 2513100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15443e+03 1.17548e+04 2.76573e+01 4.12186e+01 -8.89044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35794e+04 -1.49920e+04 -1.22498e+05 3.04747e+04 -9.20230e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 -8.48115e+00 1.96620e-04 DD step 125659999 load imb.: force 22.3% Step Time Lambda 125660000 2513200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06548e+03 1.19757e+04 2.52238e+01 4.34702e+01 -8.91450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.50786e+04 -1.23571e+05 3.06112e+04 -9.29598e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -4.18979e+01 2.04231e-04 DD step 125664999 load imb.: force 25.8% Step Time Lambda 125665000 2513300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16482e+03 1.20622e+04 2.16848e+01 4.53869e+01 -8.90320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44405e+04 -1.51510e+04 -1.23329e+05 3.10974e+04 -9.22320e+04 Temperature Pressure (bar) Constr. rmsd 3.04572e+02 6.49938e+01 2.01811e-04 DD step 125669999 load imb.: force 25.3% Step Time Lambda 125670000 2513400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16446e+03 1.18983e+04 2.16099e+01 5.08732e+01 -8.84708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42946e+04 -1.52252e+04 -1.22855e+05 3.10402e+04 -9.18152e+04 Temperature Pressure (bar) Constr. rmsd 3.04011e+02 2.90917e+01 1.89999e-04 DD step 125674999 load imb.: force 26.6% Step Time Lambda 125675000 2513500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07071e+03 1.18911e+04 1.38923e+01 5.04674e+01 -8.91147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38120e+04 -1.50908e+04 -1.22991e+05 3.01377e+04 -9.28537e+04 Temperature Pressure (bar) Constr. rmsd 2.95172e+02 3.77366e+01 1.93978e-04 DD step 125679999 load imb.: force 24.6% Step Time Lambda 125680000 2513600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.20422e+04 3.61315e+01 6.92966e+01 -8.87256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41426e+04 -1.49605e+04 -1.22697e+05 3.08370e+04 -9.18597e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 1.44935e+01 1.87573e-04 DD step 125684999 load imb.: force 27.2% Step Time Lambda 125685000 2513700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96197e+03 1.19897e+04 2.31453e+01 4.43173e+01 -8.90509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39930e+04 -1.50183e+04 -1.23043e+05 3.08936e+04 -9.21495e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 -4.94063e+01 1.96071e-04 DD step 125689999 load imb.: force 21.8% Step Time Lambda 125690000 2513800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90263e+03 1.20045e+04 2.35127e+01 7.15592e+01 -8.96629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38502e+04 -1.47618e+04 -1.23273e+05 3.05821e+04 -9.26906e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -1.53443e+01 1.95025e-04 DD step 125694999 load imb.: force 22.7% Step Time Lambda 125695000 2513900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04294e+03 1.19416e+04 2.58405e+01 3.81805e+01 -8.92855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39175e+04 -1.50214e+04 -1.23176e+05 3.09710e+04 -9.22048e+04 Temperature Pressure (bar) Constr. rmsd 3.03333e+02 6.87148e+00 2.03387e-04 DD step 125699999 load imb.: force 19.7% Step Time Lambda 125700000 2514000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15950e+03 1.19675e+04 3.94712e+01 5.26028e+01 -8.91722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36735e+04 -1.50370e+04 -1.22664e+05 3.05907e+04 -9.20730e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 -8.72026e+01 2.00998e-04 DD step 125704999 load imb.: force 22.7% Step Time Lambda 125705000 2514100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23165e+03 1.21266e+04 1.90059e+01 6.40427e+01 -9.01310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.51826e+04 -1.24426e+05 3.07321e+04 -9.36944e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 -4.92165e+01 1.92274e-04 DD step 125709999 load imb.: force 23.6% Step Time Lambda 125710000 2514200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11465e+03 1.18833e+04 3.25220e+01 7.86035e+01 -8.93381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36244e+04 -1.49970e+04 -1.22850e+05 3.05543e+04 -9.22962e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 7.44215e+01 1.91628e-04 DD step 125714999 load imb.: force 26.6% Step Time Lambda 125715000 2514300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08837e+03 1.17617e+04 2.83811e+01 8.96546e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32312e+04 -1.48603e+04 -1.22434e+05 2.99715e+04 -9.24622e+04 Temperature Pressure (bar) Constr. rmsd 2.93544e+02 -2.03998e+01 1.91291e-04 DD step 125719999 load imb.: force 24.4% Step Time Lambda 125720000 2514400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00453e+03 1.19317e+04 1.54804e+01 5.55572e+01 -8.90921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37354e+04 -1.50098e+04 -1.22830e+05 3.05928e+04 -9.22373e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 -6.34024e+00 1.96006e-04 DD step 125724999 load imb.: force 25.4% Step Time Lambda 125725000 2514500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00410e+03 1.19350e+04 7.14133e+00 7.22394e+01 -8.95231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39443e+04 -1.50123e+04 -1.23461e+05 3.08357e+04 -9.26255e+04 Temperature Pressure (bar) Constr. rmsd 3.02008e+02 1.26383e+00 2.01840e-04 DD step 125729999 load imb.: force 24.7% Step Time Lambda 125730000 2514600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00053e+03 1.21155e+04 1.06839e+01 7.33700e+01 -8.96409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40016e+04 -1.51294e+04 -1.23572e+05 3.09460e+04 -9.26258e+04 Temperature Pressure (bar) Constr. rmsd 3.03089e+02 2.71705e+01 1.90163e-04 DD step 125734999 load imb.: force 25.3% Step Time Lambda 125735000 2514700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04547e+03 1.15996e+04 1.24017e+01 6.21088e+01 -8.96307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31194e+04 -1.48974e+04 -1.22928e+05 3.04182e+04 -9.25097e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 1.60853e+01 1.96758e-04 DD step 125739999 load imb.: force 21.8% Step Time Lambda 125740000 2514800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01794e+03 1.18180e+04 2.03278e+01 4.09278e+01 -8.91984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38060e+04 -1.49367e+04 -1.23044e+05 3.05960e+04 -9.24481e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 -1.73918e+01 2.10851e-04 DD step 125744999 load imb.: force 23.9% Step Time Lambda 125745000 2514900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88419e+03 1.18834e+04 2.17047e+01 6.19343e+01 -8.97309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38159e+04 -1.49808e+04 -1.23676e+05 3.05016e+04 -9.31748e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 -4.43236e+01 2.06431e-04 DD step 125749999 load imb.: force 24.3% Step Time Lambda 125750000 2515000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21174e+03 1.16919e+04 1.75788e+01 5.68059e+01 -8.93246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.49819e+04 -1.23082e+05 3.08226e+04 -9.22592e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 8.24659e+01 2.06495e-04 DD step 125754999 load imb.: force 22.3% Step Time Lambda 125755000 2515100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08164e+03 1.20708e+04 4.29299e+01 4.52448e+01 -8.85514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39832e+04 -1.50474e+04 -1.22342e+05 3.03644e+04 -9.19771e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 -3.17367e+01 1.97952e-04 DD step 125759999 load imb.: force 23.8% Step Time Lambda 125760000 2515200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21415e+03 1.19453e+04 1.70143e+01 5.87058e+01 -8.91853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36590e+04 -1.51640e+04 -1.22773e+05 3.08413e+04 -9.19318e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 -1.07409e+02 1.89414e-04 DD step 125764999 load imb.: force 22.7% Step Time Lambda 125765000 2515300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12296e+03 1.19275e+04 1.50027e+01 4.46267e+01 -8.93002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35734e+04 -1.49977e+04 -1.22761e+05 3.08327e+04 -9.19286e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 2.32219e+01 1.94539e-04 DD step 125769999 load imb.: force 21.5% Step Time Lambda 125770000 2515400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11005e+03 1.17600e+04 2.01062e+01 6.04131e+01 -8.98232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31437e+04 -1.49192e+04 -1.22936e+05 3.08123e+04 -9.21233e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 -3.86139e+01 2.02572e-04 DD step 125774999 load imb.: force 24.1% Step Time Lambda 125775000 2515500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98711e+03 1.18179e+04 1.48280e+01 4.82836e+01 -8.94215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36510e+04 -1.49410e+04 -1.23145e+05 3.08546e+04 -9.22907e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 -7.67995e+01 2.13300e-04 DD step 125779999 load imb.: force 25.8% Step Time Lambda 125780000 2515600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87978e+03 1.18872e+04 2.58323e+01 7.49121e+01 -8.97297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37494e+04 -1.48646e+04 -1.23476e+05 3.04940e+04 -9.29820e+04 Temperature Pressure (bar) Constr. rmsd 2.98661e+02 -7.85173e+01 1.94542e-04 DD step 125784999 load imb.: force 20.5% Step Time Lambda 125785000 2515700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16982e+03 1.19671e+04 2.03628e+01 7.86260e+01 -9.00169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38183e+04 -1.50642e+04 -1.23664e+05 3.04636e+04 -9.31999e+04 Temperature Pressure (bar) Constr. rmsd 2.98364e+02 -1.28014e+01 1.91105e-04 DD step 125789999 load imb.: force 26.2% Step Time Lambda 125790000 2515800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22949e+03 1.22318e+04 2.09528e+01 7.70159e+01 -8.94773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45502e+04 -1.52322e+04 -1.23700e+05 3.01981e+04 -9.35022e+04 Temperature Pressure (bar) Constr. rmsd 2.95764e+02 -1.60584e+00 1.93166e-04 DD step 125794999 load imb.: force 27.0% Step Time Lambda 125795000 2515900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03385e+03 1.19922e+04 1.88595e+01 4.75809e+01 -8.96730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42088e+04 -1.50857e+04 -1.23875e+05 3.05404e+04 -9.33347e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 5.72482e+01 1.98064e-04 DD step 125799999 load imb.: force 19.9% Step Time Lambda 125800000 2516000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03942e+03 1.20202e+04 2.87518e+01 7.18229e+01 -8.95724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37800e+04 -1.50771e+04 -1.23269e+05 3.12112e+04 -9.20581e+04 Temperature Pressure (bar) Constr. rmsd 3.05685e+02 -6.90528e+01 2.09301e-04 DD step 125804999 load imb.: force 23.7% Step Time Lambda 125805000 2516100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79647e+03 1.20157e+04 1.95487e+01 6.12855e+01 -8.94933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38323e+04 -1.51126e+04 -1.23545e+05 3.02742e+04 -9.32710e+04 Temperature Pressure (bar) Constr. rmsd 2.96509e+02 -1.33130e+02 1.88124e-04 DD step 125809999 load imb.: force 22.6% Step Time Lambda 125810000 2516200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98319e+03 1.18389e+04 1.69264e+01 6.27567e+01 -8.88661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37311e+04 -1.48919e+04 -1.22587e+05 3.06526e+04 -9.19347e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 -3.14418e+01 2.02708e-04 DD step 125814999 load imb.: force 25.9% Step Time Lambda 125815000 2516300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98861e+03 1.17729e+04 1.34225e+01 7.02871e+01 -8.90503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34339e+04 -1.49394e+04 -1.22578e+05 3.02375e+04 -9.23409e+04 Temperature Pressure (bar) Constr. rmsd 2.96150e+02 3.46569e+00 1.99002e-04 DD step 125819999 load imb.: force 21.3% Step Time Lambda 125820000 2516400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01790e+03 1.19314e+04 2.01803e+01 4.83767e+01 -8.94624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37759e+04 -1.48924e+04 -1.23113e+05 3.09211e+04 -9.21918e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 6.40998e+01 2.06577e-04 DD step 125824999 load imb.: force 25.3% Step Time Lambda 125825000 2516500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13382e+03 1.17266e+04 9.35917e+00 4.16820e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39127e+04 -1.50198e+04 -1.23276e+05 3.13344e+04 -9.19420e+04 Temperature Pressure (bar) Constr. rmsd 3.06892e+02 -6.67118e+01 2.00708e-04 DD step 125829999 load imb.: force 21.3% Step Time Lambda 125830000 2516600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05856e+03 1.17280e+04 1.97151e+01 4.72876e+01 -8.90495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39397e+04 -1.48939e+04 -1.23029e+05 3.10764e+04 -9.19531e+04 Temperature Pressure (bar) Constr. rmsd 3.04366e+02 5.74496e+01 1.95281e-04 DD step 125834999 load imb.: force 21.4% Step Time Lambda 125835000 2516700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16189e+03 1.19711e+04 3.53432e+01 6.69746e+01 -8.93342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38452e+04 -1.49078e+04 -1.22852e+05 3.11022e+04 -9.17497e+04 Temperature Pressure (bar) Constr. rmsd 3.04619e+02 6.27359e+01 2.01527e-04 DD step 125839999 load imb.: force 22.2% Step Time Lambda 125840000 2516800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09894e+03 1.18785e+04 1.11254e+01 6.65917e+01 -8.90563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42567e+04 -1.50078e+04 -1.23266e+05 3.06040e+04 -9.26616e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 5.99565e+01 1.84646e-04 DD step 125844999 load imb.: force 19.1% Step Time Lambda 125845000 2516900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05104e+03 1.20898e+04 1.19129e+01 3.78616e+01 -8.91609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.50527e+04 -1.23489e+05 3.07664e+04 -9.27223e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 -4.74514e+00 2.02506e-04 DD step 125849999 load imb.: force 26.3% Step Time Lambda 125850000 2517000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13393e+03 1.20036e+04 1.20280e+01 5.76886e+01 -8.98965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40215e+04 -1.50246e+04 -1.23735e+05 3.10385e+04 -9.26969e+04 Temperature Pressure (bar) Constr. rmsd 3.03994e+02 1.33338e+02 2.00473e-04 DD step 125854999 load imb.: force 22.8% Step Time Lambda 125855000 2517100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86728e+03 1.19120e+04 2.64356e+01 7.03283e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39395e+04 -1.49931e+04 -1.23450e+05 3.01440e+04 -9.33060e+04 Temperature Pressure (bar) Constr. rmsd 2.95233e+02 5.50549e+01 2.04280e-04 DD step 125859999 load imb.: force 25.6% Step Time Lambda 125860000 2517200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83295e+03 1.20190e+04 1.84443e+01 5.19885e+01 -8.96463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42331e+04 -1.49545e+04 -1.23911e+05 3.11830e+04 -9.27285e+04 Temperature Pressure (bar) Constr. rmsd 3.05409e+02 2.70101e+01 1.98475e-04 DD step 125864999 load imb.: force 20.5% Step Time Lambda 125865000 2517300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06896e+03 1.16973e+04 1.90964e+01 4.32658e+01 -8.91255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37830e+04 -1.49429e+04 -1.23023e+05 3.03270e+04 -9.26957e+04 Temperature Pressure (bar) Constr. rmsd 2.97026e+02 -1.24108e+01 1.94177e-04 DD step 125869999 load imb.: force 21.6% Step Time Lambda 125870000 2517400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18954e+03 1.20049e+04 2.15857e+01 7.08956e+01 -8.92747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44865e+04 -1.51844e+04 -1.23659e+05 3.02443e+04 -9.34144e+04 Temperature Pressure (bar) Constr. rmsd 2.96216e+02 3.18314e+01 2.02449e-04 DD step 125874999 load imb.: force 22.5% Step Time Lambda 125875000 2517500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19973e+03 1.20020e+04 1.78725e+01 6.03305e+01 -8.96079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42166e+04 -1.52543e+04 -1.23799e+05 3.10339e+04 -9.27650e+04 Temperature Pressure (bar) Constr. rmsd 3.03949e+02 2.19441e+01 1.98576e-04 DD step 125879999 load imb.: force 27.5% Step Time Lambda 125880000 2517600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30050e+03 1.19819e+04 1.52450e+01 6.47545e+01 -8.97938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34354e+04 -1.50540e+04 -1.22921e+05 3.04599e+04 -9.24608e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 5.31078e+01 2.05733e-04 DD step 125884999 load imb.: force 23.0% Step Time Lambda 125885000 2517700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22351e+03 1.19642e+04 2.64159e+01 5.08052e+01 -8.91959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42361e+04 -1.50746e+04 -1.23242e+05 3.04215e+04 -9.28201e+04 Temperature Pressure (bar) Constr. rmsd 2.97952e+02 2.01494e+00 1.98043e-04 DD step 125889999 load imb.: force 24.8% Step Time Lambda 125890000 2517800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01697e+03 1.18084e+04 3.44102e+01 6.95901e+01 -8.93996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37859e+04 -1.48993e+04 -1.23155e+05 3.10645e+04 -9.20910e+04 Temperature Pressure (bar) Constr. rmsd 3.04249e+02 -4.01202e+01 2.02660e-04 DD step 125894999 load imb.: force 19.9% Step Time Lambda 125895000 2517900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00111e+03 1.17437e+04 1.09126e+01 6.88996e+01 -8.92519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42398e+04 -1.50412e+04 -1.23708e+05 3.10493e+04 -9.26590e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 7.67343e+00 1.96307e-04 DD step 125899999 load imb.: force 21.2% Step Time Lambda 125900000 2518000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16087e+03 1.19443e+04 1.99435e+01 4.45285e+01 -8.91877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44967e+04 -1.50664e+04 -1.23581e+05 3.08413e+04 -9.27399e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 1.65684e+02 2.00523e-04 DD step 125904999 load imb.: force 21.8% Step Time Lambda 125905000 2518100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08868e+03 1.17682e+04 2.66414e+01 6.15919e+01 -8.91921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35337e+04 -1.50705e+04 -1.22851e+05 3.04607e+04 -9.23905e+04 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 8.37154e+00 1.90393e-04 DD step 125909999 load imb.: force 23.7% Step Time Lambda 125910000 2518200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26144e+03 1.18485e+04 2.58665e+01 5.93744e+01 -8.97506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42350e+04 -1.50576e+04 -1.23848e+05 3.06554e+04 -9.31927e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 3.71379e+00 1.97257e-04 DD step 125914999 load imb.: force 23.0% Step Time Lambda 125915000 2518300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92190e+03 1.18886e+04 1.71788e+01 4.76033e+01 -8.94427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38050e+04 -1.49747e+04 -1.23347e+05 3.07769e+04 -9.25702e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 7.61780e+01 1.93586e-04 DD step 125919999 load imb.: force 24.1% Step Time Lambda 125920000 2518400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02008e+03 1.17722e+04 1.36846e+01 4.92446e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33863e+04 -1.49921e+04 -1.22810e+05 3.02666e+04 -9.25432e+04 Temperature Pressure (bar) Constr. rmsd 2.96434e+02 1.41850e+01 2.03264e-04 DD step 125924999 load imb.: force 22.1% Step Time Lambda 125925000 2518500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99542e+03 1.17908e+04 2.38361e+01 4.68446e+01 -8.92398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44261e+04 -1.51003e+04 -1.23909e+05 3.08882e+04 -9.30211e+04 Temperature Pressure (bar) Constr. rmsd 3.02523e+02 3.18881e+00 2.03562e-04 DD step 125929999 load imb.: force 21.6% Step Time Lambda 125930000 2518600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00806e+03 1.19172e+04 1.23628e+01 6.45034e+01 -8.92695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38635e+04 -1.50018e+04 -1.23133e+05 3.04256e+04 -9.27070e+04 Temperature Pressure (bar) Constr. rmsd 2.97992e+02 7.34858e+01 1.84070e-04 DD step 125934999 load imb.: force 21.9% Step Time Lambda 125935000 2518700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98615e+03 1.17297e+04 2.06857e+01 7.35014e+01 -8.96039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39757e+04 -1.48475e+04 -1.23617e+05 3.07033e+04 -9.29137e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 3.30324e+01 1.86678e-04 DD step 125939999 load imb.: force 25.1% Step Time Lambda 125940000 2518800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08057e+03 1.19134e+04 2.16728e+01 5.72998e+01 -8.97722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43448e+04 -1.49992e+04 -1.24043e+05 3.11463e+04 -9.28970e+04 Temperature Pressure (bar) Constr. rmsd 3.05050e+02 3.13686e+01 2.04137e-04 Writing checkpoint, step 125941890 at Sat Apr 4 22:09:02 2015 DD step 125944999 load imb.: force 23.6% Step Time Lambda 125945000 2518900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08082e+03 1.20571e+04 9.92488e+00 5.21858e+01 -8.96137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47449e+04 -1.51104e+04 -1.24269e+05 3.06752e+04 -9.35938e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 -1.99943e+00 2.04275e-04 DD step 125949999 load imb.: force 29.4% Step Time Lambda 125950000 2519000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23795e+03 1.18751e+04 1.84412e+01 6.18788e+01 -8.89071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42385e+04 -1.52430e+04 -1.23195e+05 3.06338e+04 -9.25614e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 -2.29932e+01 1.99587e-04 DD step 125954999 load imb.: force 22.9% Step Time Lambda 125955000 2519100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20258e+03 1.16812e+04 3.03384e+01 5.20259e+01 -8.96846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38805e+04 -1.49922e+04 -1.23591e+05 3.06609e+04 -9.29302e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -6.41222e+01 1.98925e-04 DD step 125959999 load imb.: force 25.6% Step Time Lambda 125960000 2519200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08604e+03 1.18803e+04 2.48730e+01 5.72178e+01 -8.96750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41013e+04 -1.51229e+04 -1.23851e+05 3.06834e+04 -9.31673e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 1.22707e+01 2.09880e-04 DD step 125964999 load imb.: force 24.1% Step Time Lambda 125965000 2519300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17821e+03 1.19588e+04 1.87810e+01 4.35330e+01 -8.91349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43088e+04 -1.51152e+04 -1.23360e+05 3.07389e+04 -9.26208e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 5.26526e+01 1.99419e-04 DD step 125969999 load imb.: force 24.7% Step Time Lambda 125970000 2519400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13330e+03 1.19425e+04 2.06771e+01 4.21820e+01 -8.92769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37849e+04 -1.49217e+04 -1.22845e+05 3.05960e+04 -9.22489e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 1.59527e+01 1.98339e-04 DD step 125974999 load imb.: force 22.5% Step Time Lambda 125975000 2519500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28262e+03 1.18324e+04 1.30168e+01 7.50251e+01 -8.95029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40790e+04 -1.50196e+04 -1.23398e+05 3.06327e+04 -9.27658e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 -6.60294e+00 1.94022e-04 DD step 125979999 load imb.: force 22.1% Step Time Lambda 125980000 2519600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11985e+03 1.17793e+04 1.25595e+01 4.97843e+01 -8.90963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37709e+04 -1.49586e+04 -1.22864e+05 3.09331e+04 -9.19313e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 -8.76577e+00 1.98201e-04 DD step 125984999 load imb.: force 24.8% Step Time Lambda 125985000 2519700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01687e+03 1.18801e+04 1.93883e+01 5.00997e+01 -8.95848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38201e+04 -1.50306e+04 -1.23469e+05 3.07535e+04 -9.27155e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -4.61956e+01 2.00014e-04 DD step 125989999 load imb.: force 22.5% Step Time Lambda 125990000 2519800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87123e+03 1.19323e+04 1.08200e+01 4.65012e+01 -8.92529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41193e+04 -1.50420e+04 -1.23553e+05 3.09312e+04 -9.26221e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 6.49205e+00 2.00171e-04 DD step 125994999 load imb.: force 22.7% Step Time Lambda 125995000 2519900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06557e+03 1.18446e+04 2.84323e+01 7.15225e+01 -8.92627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41528e+04 -1.48989e+04 -1.23304e+05 3.03260e+04 -9.29783e+04 Temperature Pressure (bar) Constr. rmsd 2.97016e+02 7.53200e+01 1.89543e-04 DD step 125999999 load imb.: force 21.6% Step Time Lambda 126000000 2520000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17981e+03 1.18770e+04 2.20686e+01 5.85459e+01 -8.97254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33051e+04 -1.49863e+04 -1.22879e+05 3.05775e+04 -9.23019e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 -4.56570e+01 1.93180e-04 DD step 126004999 load imb.: force 27.0% Step Time Lambda 126005000 2520100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10525e+03 1.18718e+04 1.86631e+01 6.75775e+01 -8.95568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33126e+04 -1.50403e+04 -1.22846e+05 3.07385e+04 -9.21079e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 -8.75932e+00 2.01530e-04 DD step 126009999 load imb.: force 21.3% Step Time Lambda 126010000 2520200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00169e+03 1.19412e+04 9.78919e+00 4.29100e+01 -8.96998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38187e+04 -1.50577e+04 -1.23581e+05 3.02306e+04 -9.33501e+04 Temperature Pressure (bar) Constr. rmsd 2.96082e+02 -1.65118e+01 1.84018e-04 DD step 126014999 load imb.: force 23.6% Step Time Lambda 126015000 2520300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05415e+03 1.17960e+04 2.42334e+01 4.53915e+01 -8.99641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37703e+04 -1.49253e+04 -1.23740e+05 3.05628e+04 -9.31770e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 1.34426e+01 1.91457e-04 DD step 126019999 load imb.: force 25.2% Step Time Lambda 126020000 2520400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12410e+03 1.17893e+04 2.32302e+01 6.50513e+01 -8.92574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37250e+04 -1.49500e+04 -1.22931e+05 3.07931e+04 -9.21376e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 7.21313e+01 2.01897e-04 DD step 126024999 load imb.: force 22.0% Step Time Lambda 126025000 2520500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30355e+03 1.18846e+04 1.45642e+01 6.27576e+01 -8.91129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43065e+04 -1.50847e+04 -1.23239e+05 3.07579e+04 -9.24807e+04 Temperature Pressure (bar) Constr. rmsd 3.01247e+02 1.97018e+01 1.96272e-04 DD step 126029999 load imb.: force 21.2% Step Time Lambda 126030000 2520600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11855e+03 1.17630e+04 1.19232e+01 5.90768e+01 -8.89229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38350e+04 -1.50416e+04 -1.22847e+05 3.02653e+04 -9.25816e+04 Temperature Pressure (bar) Constr. rmsd 2.96422e+02 -7.64541e+01 1.87154e-04 DD step 126034999 load imb.: force 25.0% Step Time Lambda 126035000 2520700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02724e+03 1.17518e+04 1.72890e+01 3.51178e+01 -8.90578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41810e+04 -1.49110e+04 -1.23318e+05 3.07079e+04 -9.26106e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 2.79561e+01 1.91291e-04 DD step 126039999 load imb.: force 26.8% Step Time Lambda 126040000 2520800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21063e+03 1.18770e+04 9.21914e+00 6.29939e+01 -8.91406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41771e+04 -1.51165e+04 -1.23274e+05 3.09704e+04 -9.23040e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 -3.70514e+00 1.89162e-04 DD step 126044999 load imb.: force 21.0% Step Time Lambda 126045000 2520900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15188e+03 1.18855e+04 1.52119e+01 5.04091e+01 -8.98747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41036e+04 -1.49876e+04 -1.23863e+05 3.08566e+04 -9.30063e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 7.87844e+01 1.95768e-04 DD step 126049999 load imb.: force 19.9% Step Time Lambda 126050000 2521000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17031e+03 1.19367e+04 1.45616e+01 6.30057e+01 -8.93515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43389e+04 -1.51774e+04 -1.23683e+05 3.01839e+04 -9.34994e+04 Temperature Pressure (bar) Constr. rmsd 2.95625e+02 -6.31742e+01 1.92060e-04 DD step 126054999 load imb.: force 23.7% Step Time Lambda 126055000 2521100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20406e+03 1.18463e+04 2.13010e+01 6.09857e+01 -8.90931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41867e+04 -1.48928e+04 -1.23040e+05 3.04049e+04 -9.26351e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 1.00616e+02 1.91859e-04 DD step 126059999 load imb.: force 24.4% Step Time Lambda 126060000 2521200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26329e+03 1.19370e+04 2.32459e+01 4.36372e+01 -8.88590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45964e+04 -1.51379e+04 -1.23326e+05 3.08309e+04 -9.24952e+04 Temperature Pressure (bar) Constr. rmsd 3.01961e+02 5.60224e+01 2.06359e-04 DD step 126064999 load imb.: force 21.6% Step Time Lambda 126065000 2521300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22349e+03 1.18562e+04 2.11872e+01 6.70186e+01 -8.92844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40289e+04 -1.51291e+04 -1.23275e+05 3.02416e+04 -9.30330e+04 Temperature Pressure (bar) Constr. rmsd 2.96189e+02 1.02430e-01 1.98547e-04 DD step 126069999 load imb.: force 25.8% Step Time Lambda 126070000 2521400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97379e+03 1.18701e+04 2.56979e+01 5.82650e+01 -8.94835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33707e+04 -1.49730e+04 -1.22899e+05 3.04111e+04 -9.24883e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 -4.90225e+01 1.92648e-04 DD step 126074999 load imb.: force 22.2% Step Time Lambda 126075000 2521500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04854e+03 1.20123e+04 2.88941e+01 5.63351e+01 -8.89340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33394e+04 -1.50704e+04 -1.22198e+05 3.04350e+04 -9.17626e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -5.62354e+01 1.86476e-04 DD step 126079999 load imb.: force 22.8% Step Time Lambda 126080000 2521600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12275e+03 1.18172e+04 2.29132e+01 7.25089e+01 -8.95011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36456e+04 -1.51247e+04 -1.23236e+05 3.12232e+04 -9.20128e+04 Temperature Pressure (bar) Constr. rmsd 3.05803e+02 -1.48784e+00 2.09660e-04 DD step 126084999 load imb.: force 24.6% Step Time Lambda 126085000 2521700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17940e+03 1.19062e+04 1.38277e+01 4.98532e+01 -8.99021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41256e+04 -1.50685e+04 -1.23947e+05 2.98359e+04 -9.41111e+04 Temperature Pressure (bar) Constr. rmsd 2.92216e+02 6.33817e+01 1.82254e-04 DD step 126089999 load imb.: force 23.5% Step Time Lambda 126090000 2521800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97803e+03 1.19558e+04 2.51045e+01 6.90862e+01 -8.93613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36301e+04 -1.50667e+04 -1.23030e+05 3.04858e+04 -9.25442e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 3.42914e+01 1.87384e-04 DD step 126094999 load imb.: force 27.1% Step Time Lambda 126095000 2521900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25867e+03 1.20721e+04 2.50592e+01 7.22061e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47940e+04 -1.53065e+04 -1.23777e+05 3.10810e+04 -9.26956e+04 Temperature Pressure (bar) Constr. rmsd 3.04411e+02 -5.34861e+01 2.04154e-04 DD step 126099999 load imb.: force 23.4% Step Time Lambda 126100000 2522000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89934e+03 1.18457e+04 1.46021e+01 5.47308e+01 -8.82651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39852e+04 -1.50529e+04 -1.22489e+05 3.04303e+04 -9.20586e+04 Temperature Pressure (bar) Constr. rmsd 2.98037e+02 4.66966e+01 1.89201e-04 DD step 126104999 load imb.: force 20.9% Step Time Lambda 126105000 2522100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09521e+03 1.20125e+04 3.10737e+01 4.88662e+01 -8.92195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39884e+04 -1.49123e+04 -1.22933e+05 3.07993e+04 -9.21332e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 3.02144e+01 2.01633e-04 DD step 126109999 load imb.: force 21.2% Step Time Lambda 126110000 2522200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01231e+03 1.18558e+04 2.23080e+01 6.21099e+01 -8.91097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43001e+04 -1.50465e+04 -1.23504e+05 3.03101e+04 -9.31938e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 -2.25595e+01 2.07951e-04 DD step 126114999 load imb.: force 24.0% Step Time Lambda 126115000 2522300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08969e+03 1.19041e+04 1.38279e+01 6.29747e+01 -8.97662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36886e+04 -1.50865e+04 -1.23471e+05 3.03248e+04 -9.31459e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 -1.19173e+02 1.88775e-04 DD step 126119999 load imb.: force 20.6% Step Time Lambda 126120000 2522400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07772e+03 1.18107e+04 8.76682e+00 5.97609e+01 -8.93784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42014e+04 -1.51089e+04 -1.23732e+05 3.04997e+04 -9.32321e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 -3.26991e+01 2.06732e-04 DD step 126124999 load imb.: force 28.1% Step Time Lambda 126125000 2522500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93803e+03 1.19836e+04 2.03971e+01 5.67618e+01 -8.97352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41264e+04 -1.51759e+04 -1.24039e+05 3.09410e+04 -9.30978e+04 Temperature Pressure (bar) Constr. rmsd 3.03040e+02 -7.50956e+01 1.95657e-04 DD step 126129999 load imb.: force 23.1% Step Time Lambda 126130000 2522600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27243e+03 1.19535e+04 1.83082e+01 7.51410e+01 -8.89575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45954e+04 -1.51636e+04 -1.23397e+05 3.04234e+04 -9.29736e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 -1.16300e+01 1.98952e-04 DD step 126134999 load imb.: force 21.4% Step Time Lambda 126135000 2522700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88748e+03 1.19644e+04 1.53089e+01 4.21405e+01 -8.93953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42008e+04 -1.51344e+04 -1.23821e+05 3.10109e+04 -9.28102e+04 Temperature Pressure (bar) Constr. rmsd 3.03724e+02 -1.26841e+01 2.02334e-04 DD step 126139999 load imb.: force 22.4% Step Time Lambda 126140000 2522800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24692e+03 1.16851e+04 2.07187e+01 5.95482e+01 -8.98745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38417e+04 -1.47945e+04 -1.23498e+05 3.07599e+04 -9.27384e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 -1.67522e+01 1.94150e-04 DD step 126144999 load imb.: force 19.1% Step Time Lambda 126145000 2522900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05818e+03 1.19380e+04 1.31655e+01 6.08663e+01 -8.96495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34344e+04 -1.50660e+04 -1.23080e+05 3.07798e+04 -9.22999e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 1.87302e-03 1.88362e-04 DD step 126149999 load imb.: force 22.9% Step Time Lambda 126150000 2523000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12799e+03 1.19411e+04 7.40386e+00 6.22039e+01 -8.94794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44281e+04 -1.51357e+04 -1.23905e+05 3.05257e+04 -9.33789e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 -5.90199e+01 1.92293e-04 DD step 126154999 load imb.: force 23.1% Step Time Lambda 126155000 2523100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10368e+03 1.20390e+04 1.89568e+01 5.96712e+01 -8.92844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45759e+04 -1.51462e+04 -1.23785e+05 3.03178e+04 -9.34673e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 2.98508e+01 1.99308e-04 DD step 126159999 load imb.: force 21.8% Step Time Lambda 126160000 2523200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07207e+03 1.18490e+04 2.38664e+01 5.27693e+01 -8.90484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39274e+04 -1.49738e+04 -1.22952e+05 3.06768e+04 -9.22751e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 -4.11689e+01 2.04028e-04 DD step 126164999 load imb.: force 22.1% Step Time Lambda 126165000 2523300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95915e+03 1.18943e+04 1.71053e+01 5.98165e+01 -8.96033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39249e+04 -1.48923e+04 -1.23490e+05 3.09422e+04 -9.25478e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 2.29499e+01 1.94359e-04 DD step 126169999 load imb.: force 26.2% Step Time Lambda 126170000 2523400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05961e+03 1.16369e+04 2.73207e+01 5.86028e+01 -8.90003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35659e+04 -1.47607e+04 -1.22545e+05 3.05410e+04 -9.20035e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -7.82990e+01 1.92968e-04 DD step 126174999 load imb.: force 24.9% Step Time Lambda 126175000 2523500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08176e+03 1.18006e+04 2.57093e+01 6.03496e+01 -8.92560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34878e+04 -1.49308e+04 -1.22706e+05 3.07648e+04 -9.19414e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 5.09534e+01 1.99792e-04 DD step 126179999 load imb.: force 23.2% Step Time Lambda 126180000 2523600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99065e+03 1.17215e+04 2.20479e+01 5.97222e+01 -8.88098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34846e+04 -1.48267e+04 -1.22327e+05 3.09576e+04 -9.13695e+04 Temperature Pressure (bar) Constr. rmsd 3.03202e+02 1.37900e+02 1.89712e-04 DD step 126184999 load imb.: force 23.7% Step Time Lambda 126185000 2523700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12044e+03 1.20761e+04 1.09493e+01 8.07665e+01 -8.91205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43016e+04 -1.52933e+04 -1.23427e+05 3.11394e+04 -9.22878e+04 Temperature Pressure (bar) Constr. rmsd 3.04983e+02 -1.77922e+01 2.00890e-04 DD step 126189999 load imb.: force 25.0% Step Time Lambda 126190000 2523800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92483e+03 1.18830e+04 2.33211e+01 4.69004e+01 -8.88973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41139e+04 -1.48975e+04 -1.23031e+05 3.09623e+04 -9.20684e+04 Temperature Pressure (bar) Constr. rmsd 3.03248e+02 -8.20521e-01 2.05952e-04 DD step 126194999 load imb.: force 19.7% Step Time Lambda 126195000 2523900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33891e+03 1.19978e+04 1.37576e+01 6.29424e+01 -8.98451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47394e+04 -1.51798e+04 -1.24351e+05 3.04201e+04 -9.39309e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 4.25773e+01 1.95858e-04 DD step 126199999 load imb.: force 21.6% Step Time Lambda 126200000 2524000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10064e+03 1.19067e+04 1.77982e+01 4.54660e+01 -8.92440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44556e+04 -1.50402e+04 -1.23669e+05 3.07094e+04 -9.29598e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -4.64039e+01 1.96704e-04 DD step 126204999 load imb.: force 22.2% Step Time Lambda 126205000 2524100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14098e+03 1.19053e+04 1.13503e+01 7.42171e+01 -8.98088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38925e+04 -1.51107e+04 -1.23680e+05 3.06242e+04 -9.30560e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 8.84813e+00 1.84579e-04 DD step 126209999 load imb.: force 22.8% Step Time Lambda 126210000 2524200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91772e+03 1.17448e+04 1.55119e+01 5.51903e+01 -8.93542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36112e+04 -1.48371e+04 -1.23069e+05 3.09185e+04 -9.21508e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 6.84881e+01 1.98159e-04 DD step 126214999 load imb.: force 24.6% Step Time Lambda 126215000 2524300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26548e+03 1.19857e+04 1.86321e+01 4.67451e+01 -8.96537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39005e+04 -1.51587e+04 -1.23396e+05 3.08134e+04 -9.25830e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 2.50142e+01 1.91532e-04 DD step 126219999 load imb.: force 21.5% Step Time Lambda 126220000 2524400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08236e+03 1.17737e+04 1.13809e+01 5.14205e+01 -8.97706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38270e+04 -1.49621e+04 -1.23641e+05 3.10304e+04 -9.26105e+04 Temperature Pressure (bar) Constr. rmsd 3.03915e+02 6.57733e+01 1.89794e-04 DD step 126224999 load imb.: force 20.1% Step Time Lambda 126225000 2524500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11044e+03 1.19107e+04 2.14807e+01 4.72880e+01 -8.94115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41090e+04 -1.50271e+04 -1.23458e+05 3.08370e+04 -9.26205e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 -1.93128e+01 2.00155e-04 DD step 126229999 load imb.: force 23.5% Step Time Lambda 126230000 2524600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04761e+03 1.20177e+04 1.87335e+01 4.64195e+01 -8.91281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40346e+04 -1.51420e+04 -1.23174e+05 3.03219e+04 -9.28522e+04 Temperature Pressure (bar) Constr. rmsd 2.96976e+02 -1.53906e+01 1.96083e-04 DD step 126234999 load imb.: force 22.1% Step Time Lambda 126235000 2524700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13159e+03 1.19292e+04 1.96496e+01 5.73227e+01 -8.88465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39433e+04 -1.52040e+04 -1.22856e+05 3.06191e+04 -9.22369e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 1.08592e+01 1.95686e-04 DD step 126239999 load imb.: force 25.0% Step Time Lambda 126240000 2524800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98762e+03 1.19359e+04 1.41380e+01 5.26585e+01 -8.97454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43610e+04 -1.49969e+04 -1.24113e+05 3.08741e+04 -9.32388e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 2.21628e+01 2.02956e-04 DD step 126244999 load imb.: force 22.5% Step Time Lambda 126245000 2524900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84948e+03 1.19266e+04 3.11676e+01 7.34790e+01 -8.95663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40354e+04 -1.49311e+04 -1.23652e+05 3.09371e+04 -9.27151e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 -1.29201e+02 1.97528e-04 DD step 126249999 load imb.: force 19.4% Step Time Lambda 126250000 2525000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11919e+03 1.19125e+04 1.87992e+01 6.84116e+01 -8.99187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33351e+04 -1.50112e+04 -1.23146e+05 3.08282e+04 -9.23179e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 2.85014e+00 2.04601e-04 DD step 126254999 load imb.: force 21.9% Step Time Lambda 126255000 2525100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87957e+03 1.17317e+04 1.96555e+01 8.65982e+01 -8.88701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40491e+04 -1.50475e+04 -1.23249e+05 3.10238e+04 -9.22254e+04 Temperature Pressure (bar) Constr. rmsd 3.03851e+02 -1.58279e+01 2.15583e-04 DD step 126259999 load imb.: force 21.9% Step Time Lambda 126260000 2525200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00984e+03 1.20286e+04 2.00764e+01 8.38116e+01 -8.91283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44129e+04 -1.50788e+04 -1.23478e+05 3.03840e+04 -9.30937e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 3.88968e+01 2.03525e-04 DD step 126264999 load imb.: force 23.5% Step Time Lambda 126265000 2525300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24996e+03 1.17350e+04 1.43751e+01 6.39037e+01 -8.92148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37236e+04 -1.51470e+04 -1.23022e+05 3.07797e+04 -9.22425e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 1.81284e+01 1.92200e-04 DD step 126269999 load imb.: force 20.5% Step Time Lambda 126270000 2525400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04871e+03 1.17965e+04 2.45093e+01 5.61177e+01 -8.96686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35356e+04 -1.49635e+04 -1.23242e+05 3.07982e+04 -9.24436e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 -3.36693e+01 1.98951e-04 DD step 126274999 load imb.: force 22.0% Step Time Lambda 126275000 2525500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05034e+03 1.18382e+04 2.76323e+01 4.64480e+01 -8.92208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33567e+04 -1.50558e+04 -1.22671e+05 3.05825e+04 -9.20882e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 5.14118e+01 1.96431e-04 DD step 126279999 load imb.: force 21.4% Step Time Lambda 126280000 2525600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05809e+03 1.18493e+04 1.65306e+01 6.31656e+01 -8.91587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41729e+04 -1.51344e+04 -1.23479e+05 3.06968e+04 -9.27821e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -3.70306e+01 1.99152e-04 DD step 126284999 load imb.: force 21.8% Step Time Lambda 126285000 2525700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82760e+03 1.19741e+04 7.65359e+00 4.35164e+01 -8.92778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37381e+04 -1.50117e+04 -1.23175e+05 3.08396e+04 -9.23350e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 -5.59382e+01 2.07983e-04 DD step 126289999 load imb.: force 23.3% Step Time Lambda 126290000 2525800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17322e+03 1.17866e+04 9.20941e+00 6.39574e+01 -8.94311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35070e+04 -1.50126e+04 -1.22918e+05 3.08062e+04 -9.21114e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 -2.60276e+01 1.98469e-04 DD step 126294999 load imb.: force 24.1% Step Time Lambda 126295000 2525900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12126e+03 1.19800e+04 1.56013e+01 5.44497e+01 -8.92896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41984e+04 -1.51852e+04 -1.23502e+05 3.05905e+04 -9.29113e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 -3.96479e+01 2.06990e-04 DD step 126299999 load imb.: force 23.7% Step Time Lambda 126300000 2526000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01696e+03 1.19080e+04 1.23454e+01 6.35021e+01 -8.94714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32932e+04 -1.50796e+04 -1.22843e+05 3.06801e+04 -9.21633e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -6.35522e+01 1.95502e-04 DD step 126304999 load imb.: force 24.0% Step Time Lambda 126305000 2526100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09174e+03 1.18777e+04 1.42133e+01 5.32427e+01 -8.97720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36983e+04 -1.49782e+04 -1.23412e+05 3.03802e+04 -9.30313e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 -2.27910e+01 1.99053e-04 DD step 126309999 load imb.: force 23.6% Step Time Lambda 126310000 2526200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96542e+03 1.19390e+04 2.38075e+01 8.37016e+01 -8.90552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39413e+04 -1.49642e+04 -1.22949e+05 3.05638e+04 -9.23850e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -1.05220e+00 1.94580e-04 DD step 126314999 load imb.: force 21.8% Step Time Lambda 126315000 2526300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11740e+03 1.19288e+04 1.75735e+01 7.65014e+01 -8.90849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38315e+04 -1.50916e+04 -1.22868e+05 3.06261e+04 -9.22415e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 -2.96806e+01 1.89021e-04 DD step 126319999 load imb.: force 25.6% Step Time Lambda 126320000 2526400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99853e+03 1.18046e+04 1.94053e+01 7.77332e+01 -8.90884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39926e+04 -1.50232e+04 -1.23204e+05 3.06937e+04 -9.25101e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 3.88301e+01 1.94957e-04 DD step 126324999 load imb.: force 23.2% Step Time Lambda 126325000 2526500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27503e+03 1.18767e+04 1.34022e+01 4.88166e+01 -8.95464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42123e+04 -1.50891e+04 -1.23634e+05 3.05998e+04 -9.30341e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 1.15688e+02 2.04612e-04 DD step 126329999 load imb.: force 22.7% Step Time Lambda 126330000 2526600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99325e+03 1.18879e+04 8.18902e+00 5.56284e+01 -8.98332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38893e+04 -1.49781e+04 -1.23756e+05 3.06288e+04 -9.31268e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 -4.52256e+01 2.04242e-04 DD step 126334999 load imb.: force 21.9% Step Time Lambda 126335000 2526700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07067e+03 1.19380e+04 3.03594e+01 5.52165e+01 -8.93017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42803e+04 -1.51728e+04 -1.23661e+05 3.08042e+04 -9.28563e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 -6.92605e+01 1.98271e-04 DD step 126339999 load imb.: force 21.6% Step Time Lambda 126340000 2526800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27446e+03 1.19077e+04 1.40850e+01 5.04397e+01 -8.97844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40429e+04 -1.50739e+04 -1.23654e+05 3.09567e+04 -9.26977e+04 Temperature Pressure (bar) Constr. rmsd 3.03193e+02 3.51505e+01 2.01858e-04 DD step 126344999 load imb.: force 20.1% Step Time Lambda 126345000 2526900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18739e+03 1.18049e+04 1.63827e+01 5.92265e+01 -8.92305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35840e+04 -1.49949e+04 -1.22742e+05 3.09840e+04 -9.17575e+04 Temperature Pressure (bar) Constr. rmsd 3.03461e+02 4.12112e+01 2.06880e-04 DD step 126349999 load imb.: force 22.1% Step Time Lambda 126350000 2527000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18353e+03 1.15466e+04 1.16100e+01 7.08105e+01 -8.89290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34872e+04 -1.49421e+04 -1.22546e+05 3.06997e+04 -9.18461e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 1.25063e+02 1.94716e-04 DD step 126354999 load imb.: force 23.8% Step Time Lambda 126355000 2527100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11570e+03 1.18091e+04 1.94164e+01 6.05358e+01 -8.95055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36847e+04 -1.50292e+04 -1.23215e+05 3.06095e+04 -9.26052e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 2.96837e+01 1.86716e-04 DD step 126359999 load imb.: force 22.5% Step Time Lambda 126360000 2527200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88826e+03 1.19362e+04 1.08107e+01 7.49047e+01 -8.95043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36699e+04 -1.48583e+04 -1.23122e+05 3.04514e+04 -9.26708e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 6.12128e+01 2.04579e-04 DD step 126364999 load imb.: force 23.2% Step Time Lambda 126365000 2527300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21701e+03 1.19324e+04 1.95122e+01 4.51667e+01 -8.94947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41706e+04 -1.51558e+04 -1.23607e+05 3.07911e+04 -9.28159e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 -9.37071e+01 1.95130e-04 DD step 126369999 load imb.: force 20.0% Step Time Lambda 126370000 2527400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08684e+03 1.19262e+04 6.93005e+00 6.52228e+01 -8.94867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38737e+04 -1.50664e+04 -1.23342e+05 3.02113e+04 -9.31304e+04 Temperature Pressure (bar) Constr. rmsd 2.95892e+02 -7.46149e+00 1.95297e-04 DD step 126374999 load imb.: force 22.8% Step Time Lambda 126375000 2527500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17265e+03 1.19717e+04 8.83427e+00 5.35692e+01 -8.90441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43145e+04 -1.50884e+04 -1.23240e+05 3.06847e+04 -9.25556e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 -1.61753e+01 2.00792e-04 DD step 126379999 load imb.: force 23.3% Step Time Lambda 126380000 2527600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23278e+03 1.20015e+04 5.13577e+00 5.36836e+01 -8.90435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39659e+04 -1.51242e+04 -1.22840e+05 3.03371e+04 -9.25034e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 -1.16394e+01 2.06141e-04 DD step 126384999 load imb.: force 23.7% Step Time Lambda 126385000 2527700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03581e+03 1.18722e+04 2.21915e+01 6.52658e+01 -8.87530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43335e+04 -1.50474e+04 -1.23138e+05 3.08337e+04 -9.23048e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 -1.43473e+01 2.02889e-04 DD step 126389999 load imb.: force 27.5% Step Time Lambda 126390000 2527800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21616e+03 1.19945e+04 1.03804e+01 4.18528e+01 -8.88670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38882e+04 -1.49812e+04 -1.22473e+05 3.07219e+04 -9.17516e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 -1.23900e+01 1.93505e-04 DD step 126394999 load imb.: force 22.3% Step Time Lambda 126395000 2527900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22011e+03 1.17971e+04 2.15866e+01 5.56080e+01 -8.97848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38116e+04 -1.49397e+04 -1.23442e+05 3.10607e+04 -9.23811e+04 Temperature Pressure (bar) Constr. rmsd 3.04212e+02 1.05218e+02 1.92429e-04 DD step 126399999 load imb.: force 23.2% Step Time Lambda 126400000 2528000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06613e+03 1.17159e+04 2.48478e+01 7.53701e+01 -8.98241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38685e+04 -1.50031e+04 -1.23813e+05 3.09275e+04 -9.28859e+04 Temperature Pressure (bar) Constr. rmsd 3.02907e+02 -5.71933e+01 1.90820e-04 DD step 126404999 load imb.: force 19.8% Step Time Lambda 126405000 2528100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21333e+03 1.19016e+04 1.72298e+01 4.12237e+01 -8.94378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41508e+04 -1.51282e+04 -1.23543e+05 3.07279e+04 -9.28155e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 2.61303e+01 2.10818e-04 Writing checkpoint, step 126405780 at Sat Apr 4 22:24:02 2015 DD step 126409999 load imb.: force 22.4% Step Time Lambda 126410000 2528200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15868e+03 1.19942e+04 1.22676e+01 5.17718e+01 -8.95504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44040e+04 -1.52387e+04 -1.23976e+05 3.04334e+04 -9.35428e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 -6.08981e+01 1.88211e-04 DD step 126414999 load imb.: force 22.1% Step Time Lambda 126415000 2528300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06220e+03 1.21383e+04 2.36107e+01 5.95457e+01 -8.88514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41495e+04 -1.51231e+04 -1.22840e+05 3.09062e+04 -9.19341e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 -2.39258e+01 1.98834e-04 DD step 126419999 load imb.: force 25.0% Step Time Lambda 126420000 2528400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98408e+03 1.19308e+04 2.42274e+01 5.90754e+01 -8.96081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40939e+04 -1.49661e+04 -1.23670e+05 3.08257e+04 -9.28442e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 -5.31591e+01 1.98787e-04 DD step 126424999 load imb.: force 25.5% Step Time Lambda 126425000 2528500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17267e+03 1.18622e+04 1.06123e+01 5.32721e+01 -8.91678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39017e+04 -1.49486e+04 -1.22919e+05 3.11313e+04 -9.17880e+04 Temperature Pressure (bar) Constr. rmsd 3.04903e+02 4.16656e-01 1.96309e-04 DD step 126429999 load imb.: force 21.8% Step Time Lambda 126430000 2528600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00316e+03 1.18535e+04 1.21632e+01 6.38687e+01 -8.91874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32822e+04 -1.49608e+04 -1.22498e+05 3.03835e+04 -9.21141e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 -4.52376e+01 1.95516e-04 DD step 126434999 load imb.: force 22.0% Step Time Lambda 126435000 2528700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04296e+03 1.19097e+04 2.34584e+01 6.41337e+01 -8.91135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38024e+04 -1.49630e+04 -1.22839e+05 3.12900e+04 -9.15487e+04 Temperature Pressure (bar) Constr. rmsd 3.06457e+02 4.96403e+01 1.98321e-04 DD step 126439999 load imb.: force 24.2% Step Time Lambda 126440000 2528800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16370e+03 1.20603e+04 2.20980e+01 5.73088e+01 -8.95424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41371e+04 -1.50377e+04 -1.23414e+05 3.07370e+04 -9.26769e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 4.98232e+01 1.97010e-04 DD step 126444999 load imb.: force 22.5% Step Time Lambda 126445000 2528900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25450e+03 1.20202e+04 1.20859e+01 6.60818e+01 -8.91647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39715e+04 -1.51619e+04 -1.22945e+05 3.02648e+04 -9.26803e+04 Temperature Pressure (bar) Constr. rmsd 2.96417e+02 1.68042e+01 1.91390e-04 DD step 126449999 load imb.: force 25.1% Step Time Lambda 126450000 2529000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99675e+03 1.17564e+04 2.66736e+01 7.39919e+01 -8.91958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41406e+04 -1.50826e+04 -1.23565e+05 3.08952e+04 -9.26699e+04 Temperature Pressure (bar) Constr. rmsd 3.02591e+02 2.64960e+01 2.02253e-04 DD step 126454999 load imb.: force 21.3% Step Time Lambda 126455000 2529100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87205e+03 1.19059e+04 2.05435e+01 4.97408e+01 -8.87578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36924e+04 -1.50662e+04 -1.22668e+05 3.10738e+04 -9.15945e+04 Temperature Pressure (bar) Constr. rmsd 3.04340e+02 -8.07547e+01 1.97996e-04 DD step 126459999 load imb.: force 22.1% Step Time Lambda 126460000 2529200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05620e+03 1.21535e+04 2.21134e+01 4.51605e+01 -8.92449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42968e+04 -1.51270e+04 -1.23392e+05 3.11060e+04 -9.22856e+04 Temperature Pressure (bar) Constr. rmsd 3.04655e+02 -2.37075e+01 2.12311e-04 DD step 126464999 load imb.: force 23.0% Step Time Lambda 126465000 2529300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15940e+03 1.19426e+04 1.70891e+01 6.88179e+01 -8.93810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37402e+04 -1.50830e+04 -1.23016e+05 3.10248e+04 -9.19917e+04 Temperature Pressure (bar) Constr. rmsd 3.03860e+02 -1.12023e+01 2.02458e-04 DD step 126469999 load imb.: force 20.7% Step Time Lambda 126470000 2529400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07412e+03 1.19263e+04 1.25346e+01 6.16458e+01 -8.92344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40084e+04 -1.49740e+04 -1.23142e+05 3.11701e+04 -9.19720e+04 Temperature Pressure (bar) Constr. rmsd 3.05283e+02 -1.01169e+02 2.06427e-04 DD step 126474999 load imb.: force 21.2% Step Time Lambda 126475000 2529500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03730e+03 1.19196e+04 2.63783e+01 8.89800e+01 -8.87501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42368e+04 -1.50621e+04 -1.22977e+05 3.08568e+04 -9.21199e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -1.45166e+01 2.00061e-04 DD step 126479999 load imb.: force 22.3% Step Time Lambda 126480000 2529600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83802e+03 1.17805e+04 2.22203e+01 6.07336e+01 -8.92869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35089e+04 -1.49295e+04 -1.23024e+05 3.07647e+04 -9.22592e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 6.34527e+01 1.95976e-04 DD step 126484999 load imb.: force 20.7% Step Time Lambda 126485000 2529700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89482e+03 1.18761e+04 2.34119e+01 5.79133e+01 -8.96235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35675e+04 -1.47930e+04 -1.23132e+05 3.08907e+04 -9.22411e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 -5.79111e+01 2.02848e-04 DD step 126489999 load imb.: force 22.0% Step Time Lambda 126490000 2529800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28141e+03 1.20129e+04 9.75576e+00 8.40908e+01 -8.95324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45562e+04 -1.51675e+04 -1.23868e+05 3.03751e+04 -9.34928e+04 Temperature Pressure (bar) Constr. rmsd 2.97497e+02 1.34763e+02 1.94534e-04 DD step 126494999 load imb.: force 25.1% Step Time Lambda 126495000 2529900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92786e+03 1.18670e+04 2.04954e+01 7.24582e+01 -8.92471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34836e+04 -1.49891e+04 -1.22832e+05 3.08044e+04 -9.20276e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -4.33768e+01 2.05008e-04 DD step 126499999 load imb.: force 21.8% Step Time Lambda 126500000 2530000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04657e+03 1.19363e+04 2.13177e+01 4.75853e+01 -8.92692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41197e+04 -1.49990e+04 -1.23336e+05 3.04809e+04 -9.28553e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 1.96666e+01 1.93980e-04 DD step 126504999 load imb.: force 17.9% Step Time Lambda 126505000 2530100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98591e+03 1.20204e+04 3.49932e+01 5.62274e+01 -8.90793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42963e+04 -1.50337e+04 -1.23312e+05 3.05939e+04 -9.27178e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 4.09246e+01 1.98994e-04 DD step 126509999 load imb.: force 28.2% Step Time Lambda 126510000 2530200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01644e+03 1.18209e+04 2.69063e+01 6.65550e+01 -8.91620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35315e+04 -1.49836e+04 -1.22746e+05 3.07370e+04 -9.20092e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 7.86081e+00 1.99529e-04 DD step 126514999 load imb.: force 23.4% Step Time Lambda 126515000 2530300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05233e+03 1.21056e+04 1.15357e+01 7.42652e+01 -8.92969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41979e+04 -1.51869e+04 -1.23438e+05 3.07070e+04 -9.27309e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -5.31183e+01 1.97731e-04 DD step 126519999 load imb.: force 23.5% Step Time Lambda 126520000 2530400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98520e+03 1.18752e+04 2.30855e+01 6.42613e+01 -8.92686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37002e+04 -1.49698e+04 -1.22991e+05 3.12066e+04 -9.17843e+04 Temperature Pressure (bar) Constr. rmsd 3.05641e+02 -9.49954e+01 2.12936e-04 DD step 126524999 load imb.: force 27.3% Step Time Lambda 126525000 2530500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10891e+03 1.18516e+04 2.52782e+01 5.35794e+01 -8.97375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38240e+04 -1.50846e+04 -1.23607e+05 3.10312e+04 -9.25756e+04 Temperature Pressure (bar) Constr. rmsd 3.03923e+02 5.71327e+01 1.86688e-04 DD step 126529999 load imb.: force 23.8% Step Time Lambda 126530000 2530600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79097e+03 1.18690e+04 9.15437e+00 9.53666e+01 -8.95459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40222e+04 -1.49088e+04 -1.23712e+05 3.00067e+04 -9.37057e+04 Temperature Pressure (bar) Constr. rmsd 2.93889e+02 3.79269e+01 2.00202e-04 DD step 126534999 load imb.: force 21.3% Step Time Lambda 126535000 2530700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00253e+03 1.20907e+04 1.83511e+01 4.43984e+01 -8.90784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47555e+04 -1.51716e+04 -1.23850e+05 3.09295e+04 -9.29200e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 -4.98148e+00 2.01853e-04 DD step 126539999 load imb.: force 21.2% Step Time Lambda 126540000 2530800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11511e+03 1.20242e+04 1.58497e+01 1.01987e+02 -8.95051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36400e+04 -1.50316e+04 -1.22920e+05 3.03783e+04 -9.25412e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -4.75741e+01 1.84813e-04 DD step 126544999 load imb.: force 22.2% Step Time Lambda 126545000 2530900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09817e+03 1.19667e+04 9.81818e+00 6.82190e+01 -8.94655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40010e+04 -1.50410e+04 -1.23365e+05 3.11244e+04 -9.22402e+04 Temperature Pressure (bar) Constr. rmsd 3.04835e+02 6.13129e+01 1.96120e-04 DD step 126549999 load imb.: force 25.9% Step Time Lambda 126550000 2531000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84373e+03 1.16308e+04 1.98836e+01 4.97758e+01 -8.94628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34741e+04 -1.48511e+04 -1.23244e+05 3.06841e+04 -9.25597e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 -1.20869e+02 1.97049e-04 DD step 126554999 load imb.: force 27.2% Step Time Lambda 126555000 2531100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02670e+03 1.18565e+04 1.87231e+01 5.21814e+01 -8.92906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35335e+04 -1.49677e+04 -1.22838e+05 3.06026e+04 -9.22352e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -8.85425e+01 1.90200e-04 DD step 126559999 load imb.: force 22.9% Step Time Lambda 126560000 2531200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13637e+03 1.19658e+04 1.54760e+01 5.56679e+01 -8.94062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36603e+04 -1.49914e+04 -1.22884e+05 3.03883e+04 -9.24962e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 1.39027e+00 1.99980e-04 DD step 126564999 load imb.: force 21.7% Step Time Lambda 126565000 2531300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90792e+03 1.16898e+04 3.54187e+01 7.07326e+01 -8.92367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34438e+04 -1.48223e+04 -1.22799e+05 3.07041e+04 -9.20948e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 -1.37836e+01 2.03445e-04 DD step 126569999 load imb.: force 24.7% Step Time Lambda 126570000 2531400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06122e+03 1.18477e+04 2.36347e+01 5.35207e+01 -8.92559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39463e+04 -1.50409e+04 -1.23257e+05 3.05513e+04 -9.27056e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 4.44429e+01 1.85100e-04 DD step 126574999 load imb.: force 26.0% Step Time Lambda 126575000 2531500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01715e+03 1.17867e+04 9.38354e+00 6.03149e+01 -8.97570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35667e+04 -1.48744e+04 -1.23324e+05 3.06129e+04 -9.27115e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 -1.95733e+00 1.84806e-04 DD step 126579999 load imb.: force 21.1% Step Time Lambda 126580000 2531600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09903e+03 1.19275e+04 1.85397e+01 7.40172e+01 -8.91407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38473e+04 -1.50064e+04 -1.22875e+05 3.04733e+04 -9.24020e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 -8.27888e+01 1.81369e-04 DD step 126584999 load imb.: force 21.5% Step Time Lambda 126585000 2531700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00316e+03 1.22069e+04 2.64932e+01 5.43935e+01 -8.90255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42410e+04 -1.51821e+04 -1.23158e+05 3.07624e+04 -9.23953e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -8.07304e+01 2.02030e-04 DD step 126589999 load imb.: force 21.0% Step Time Lambda 126590000 2531800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09660e+03 1.18152e+04 1.64665e+01 5.32480e+01 -8.92935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.49785e+04 -1.23282e+05 3.08104e+04 -9.24713e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 1.55013e+01 1.86686e-04 DD step 126594999 load imb.: force 24.1% Step Time Lambda 126595000 2531900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35167e+03 1.19273e+04 2.10182e+01 5.62414e+01 -8.96912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41687e+04 -1.50971e+04 -1.23601e+05 3.03373e+04 -9.32634e+04 Temperature Pressure (bar) Constr. rmsd 2.97127e+02 3.06308e+01 1.91834e-04 DD step 126599999 load imb.: force 24.6% Step Time Lambda 126600000 2532000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06706e+03 1.18759e+04 3.83291e+01 5.83748e+01 -8.87737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40822e+04 -1.50335e+04 -1.22850e+05 3.06379e+04 -9.22119e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 -1.66870e-01 2.00887e-04 DD step 126604999 load imb.: force 21.5% Step Time Lambda 126605000 2532100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14234e+03 1.19649e+04 4.13375e+01 7.07020e+01 -8.88769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40100e+04 -1.50281e+04 -1.22696e+05 3.00810e+04 -9.26147e+04 Temperature Pressure (bar) Constr. rmsd 2.94617e+02 2.20904e+00 1.90514e-04 DD step 126609999 load imb.: force 25.0% Step Time Lambda 126610000 2532200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10797e+03 1.19709e+04 1.50383e+01 5.03806e+01 -8.94957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.50605e+04 -1.24037e+05 3.04411e+04 -9.35960e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 -5.47802e+01 1.92522e-04 DD step 126614999 load imb.: force 24.5% Step Time Lambda 126615000 2532300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99470e+03 1.19972e+04 1.72770e+01 4.98931e+01 -8.91533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42543e+04 -1.49296e+04 -1.23278e+05 3.09300e+04 -9.23482e+04 Temperature Pressure (bar) Constr. rmsd 3.02931e+02 1.64198e+00 2.03426e-04 DD step 126619999 load imb.: force 21.6% Step Time Lambda 126620000 2532400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07543e+03 1.20255e+04 1.99851e+01 6.96203e+01 -8.93201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43227e+04 -1.49654e+04 -1.23418e+05 3.06910e+04 -9.27266e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 1.07475e+02 2.03355e-04 DD step 126624999 load imb.: force 20.2% Step Time Lambda 126625000 2532500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15963e+03 1.17183e+04 1.05995e+01 5.61482e+01 -8.89117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39613e+04 -1.51011e+04 -1.23029e+05 3.03326e+04 -9.26969e+04 Temperature Pressure (bar) Constr. rmsd 2.97081e+02 6.80442e+01 1.92705e-04 DD step 126629999 load imb.: force 19.2% Step Time Lambda 126630000 2532600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85787e+03 1.18631e+04 1.66019e+01 5.80294e+01 -8.94898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35501e+04 -1.49236e+04 -1.23168e+05 3.05959e+04 -9.25720e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 -3.15534e+01 1.89003e-04 DD step 126634999 load imb.: force 24.8% Step Time Lambda 126635000 2532700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98657e+03 1.17226e+04 9.38101e+00 8.41179e+01 -8.93603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35300e+04 -1.49965e+04 -1.23084e+05 3.03802e+04 -9.27039e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 -3.07481e+01 1.89564e-04 DD step 126639999 load imb.: force 20.3% Step Time Lambda 126640000 2532800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96786e+03 1.17125e+04 1.45122e+01 7.51506e+01 -8.88726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37547e+04 -1.48854e+04 -1.22743e+05 3.05853e+04 -9.21574e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 -3.45721e+01 1.99183e-04 DD step 126644999 load imb.: force 25.2% Step Time Lambda 126645000 2532900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14928e+03 1.18833e+04 8.79365e+00 5.35458e+01 -8.95613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39650e+04 -1.51051e+04 -1.23536e+05 3.03801e+04 -9.31563e+04 Temperature Pressure (bar) Constr. rmsd 2.97546e+02 -4.54042e+01 1.92345e-04 DD step 126649999 load imb.: force 22.0% Step Time Lambda 126650000 2533000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90302e+03 1.15787e+04 1.10822e+01 5.58044e+01 -8.90618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35431e+04 -1.48089e+04 -1.22865e+05 3.05586e+04 -9.23065e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -5.95080e+01 1.89728e-04 DD step 126654999 load imb.: force 27.2% Step Time Lambda 126655000 2533100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99923e+03 1.17407e+04 1.16714e+01 5.13911e+01 -8.92212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39212e+04 -1.49415e+04 -1.23281e+05 3.05967e+04 -9.26842e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 3.72658e+01 1.95487e-04 DD step 126659999 load imb.: force 23.1% Step Time Lambda 126660000 2533200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08198e+03 1.16696e+04 1.34098e+01 8.06182e+01 -8.92504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32577e+04 -1.49716e+04 -1.22634e+05 3.07261e+04 -9.19080e+04 Temperature Pressure (bar) Constr. rmsd 3.00934e+02 -6.11779e+01 1.98791e-04 DD step 126664999 load imb.: force 22.1% Step Time Lambda 126665000 2533300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12650e+03 1.20049e+04 2.00392e+01 5.95512e+01 -8.91568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46892e+04 -1.51146e+04 -1.23750e+05 3.11772e+04 -9.25724e+04 Temperature Pressure (bar) Constr. rmsd 3.05353e+02 -4.57993e+01 1.90013e-04 DD step 126669999 load imb.: force 26.1% Step Time Lambda 126670000 2533400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92173e+03 1.21275e+04 1.25971e+01 5.21846e+01 -8.94994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40656e+04 -1.50566e+04 -1.23507e+05 3.01219e+04 -9.33856e+04 Temperature Pressure (bar) Constr. rmsd 2.95017e+02 -3.53706e+01 2.05934e-04 DD step 126674999 load imb.: force 26.4% Step Time Lambda 126675000 2533500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96036e+03 1.20520e+04 2.43064e+01 5.26756e+01 -8.98252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44642e+04 -1.51741e+04 -1.24374e+05 3.03290e+04 -9.40451e+04 Temperature Pressure (bar) Constr. rmsd 2.97045e+02 -3.33135e+01 2.10456e-04 DD step 126679999 load imb.: force 23.0% Step Time Lambda 126680000 2533600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16446e+03 1.18951e+04 2.37050e+01 7.01036e+01 -8.92149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.50695e+04 -1.23098e+05 3.02478e+04 -9.28499e+04 Temperature Pressure (bar) Constr. rmsd 2.96250e+02 2.14647e+01 2.02551e-04 DD step 126684999 load imb.: force 25.3% Step Time Lambda 126685000 2533700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10068e+03 1.19368e+04 3.89346e+01 4.47336e+01 -8.95478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36351e+04 -1.49955e+04 -1.23057e+05 3.09181e+04 -9.21391e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 -4.85031e+01 1.99678e-04 DD step 126689999 load imb.: force 22.2% Step Time Lambda 126690000 2533800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02514e+03 1.15446e+04 3.05058e+01 5.42234e+01 -8.95721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40448e+04 -1.49647e+04 -1.23927e+05 3.09043e+04 -9.30227e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 4.77475e-01 2.05162e-04 DD step 126694999 load imb.: force 23.5% Step Time Lambda 126695000 2533900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25107e+03 1.19777e+04 2.10090e+01 5.57255e+01 -8.87523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41224e+04 -1.51772e+04 -1.22746e+05 3.06859e+04 -9.20605e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 3.69640e+01 2.05670e-04 DD step 126699999 load imb.: force 24.5% Step Time Lambda 126700000 2534000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98379e+03 1.18467e+04 1.84734e+01 5.59010e+01 -8.96750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40739e+04 -1.50493e+04 -1.23893e+05 3.04326e+04 -9.34608e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 6.35731e+01 1.93967e-04 DD step 126704999 load imb.: force 22.3% Step Time Lambda 126705000 2534100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01715e+03 1.21799e+04 1.48495e+01 5.52927e+01 -8.94594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44345e+04 -1.51175e+04 -1.23744e+05 3.03755e+04 -9.33688e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 5.20484e+00 2.05880e-04 DD step 126709999 load imb.: force 23.9% Step Time Lambda 126710000 2534200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99363e+03 1.20223e+04 1.23365e+01 5.33998e+01 -8.92052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42206e+04 -1.50836e+04 -1.23428e+05 3.07432e+04 -9.26844e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 -1.92064e+01 1.92773e-04 DD step 126714999 load imb.: force 22.1% Step Time Lambda 126715000 2534300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19691e+03 1.18887e+04 1.71528e+01 3.95876e+01 -8.89320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44148e+04 -1.51071e+04 -1.23312e+05 3.01463e+04 -9.31652e+04 Temperature Pressure (bar) Constr. rmsd 2.95256e+02 -3.80324e+01 1.93249e-04 DD step 126719999 load imb.: force 21.5% Step Time Lambda 126720000 2534400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07927e+03 1.20155e+04 1.31912e+01 3.73268e+01 -8.89995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41716e+04 -1.51658e+04 -1.23192e+05 3.10302e+04 -9.21615e+04 Temperature Pressure (bar) Constr. rmsd 3.03913e+02 -4.69370e+00 1.87735e-04 DD step 126724999 load imb.: force 25.9% Step Time Lambda 126725000 2534500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25782e+03 1.19920e+04 1.73244e+01 6.04754e+01 -8.92053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38726e+04 -1.51658e+04 -1.22916e+05 3.05869e+04 -9.23292e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 -2.61198e+00 1.97576e-04 DD step 126729999 load imb.: force 21.8% Step Time Lambda 126730000 2534600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19347e+03 1.16134e+04 1.16641e+01 5.52599e+01 -8.94649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34741e+04 -1.49146e+04 -1.22980e+05 3.08272e+04 -9.21527e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 3.72157e+01 1.97434e-04 DD step 126734999 load imb.: force 25.3% Step Time Lambda 126735000 2534700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33121e+03 1.21987e+04 1.79482e+01 6.76827e+01 -8.93163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43090e+04 -1.52615e+04 -1.23271e+05 3.03002e+04 -9.29711e+04 Temperature Pressure (bar) Constr. rmsd 2.96763e+02 -3.89095e+01 1.90117e-04 DD step 126739999 load imb.: force 20.9% Step Time Lambda 126740000 2534800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07509e+03 1.17788e+04 1.58194e+01 5.02689e+01 -8.99780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36190e+04 -1.48938e+04 -1.23571e+05 3.07181e+04 -9.28526e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 1.17073e+01 1.93052e-04 DD step 126744999 load imb.: force 20.3% Step Time Lambda 126745000 2534900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96839e+03 1.19331e+04 2.38923e+01 4.79165e+01 -8.94138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38295e+04 -1.51338e+04 -1.23404e+05 3.02127e+04 -9.31911e+04 Temperature Pressure (bar) Constr. rmsd 2.95906e+02 -6.97591e+01 1.99649e-04 DD step 126749999 load imb.: force 22.6% Step Time Lambda 126750000 2535000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00764e+03 1.19423e+04 2.25358e+01 6.80169e+01 -8.91169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47450e+04 -1.51297e+04 -1.23951e+05 3.07453e+04 -9.32058e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 6.74094e+01 1.93820e-04 DD step 126754999 load imb.: force 23.5% Step Time Lambda 126755000 2535100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03775e+03 1.18455e+04 1.61446e+01 3.79734e+01 -8.98725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34199e+04 -1.49773e+04 -1.23332e+05 3.06852e+04 -9.26471e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 -6.35444e+00 1.98768e-04 DD step 126759999 load imb.: force 24.8% Step Time Lambda 126760000 2535200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12909e+03 1.18352e+04 1.06832e+01 6.74139e+01 -8.97198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40248e+04 -1.49701e+04 -1.23672e+05 3.05956e+04 -9.30767e+04 Temperature Pressure (bar) Constr. rmsd 2.99657e+02 8.78985e+01 1.95487e-04 DD step 126764999 load imb.: force 21.9% Step Time Lambda 126765000 2535300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90497e+03 1.16985e+04 1.12485e+01 4.00419e+01 -8.94997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31269e+04 -1.47783e+04 -1.22750e+05 3.07457e+04 -9.20044e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 2.36714e+01 1.92387e-04 DD step 126769999 load imb.: force 21.0% Step Time Lambda 126770000 2535400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04472e+03 1.16899e+04 2.64747e+01 4.94878e+01 -8.97476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39181e+04 -1.50464e+04 -1.23902e+05 3.09875e+04 -9.29141e+04 Temperature Pressure (bar) Constr. rmsd 3.03495e+02 -3.74603e+01 2.04433e-04 DD step 126774999 load imb.: force 20.5% Step Time Lambda 126775000 2535500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11802e+03 1.17568e+04 3.25185e+01 5.74350e+01 -8.97167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36986e+04 -1.49797e+04 -1.23430e+05 3.06358e+04 -9.27944e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 6.90559e+01 2.13508e-04 DD step 126779999 load imb.: force 23.6% Step Time Lambda 126780000 2535600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00727e+03 1.18265e+04 2.25432e+01 5.46281e+01 -8.94579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41648e+04 -1.48965e+04 -1.23608e+05 3.02817e+04 -9.33265e+04 Temperature Pressure (bar) Constr. rmsd 2.96582e+02 6.17313e+01 1.97638e-04 DD step 126784999 load imb.: force 20.6% Step Time Lambda 126785000 2535700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09909e+03 1.18619e+04 1.67225e+01 4.89539e+01 -8.96907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44760e+04 -1.51715e+04 -1.24312e+05 3.03224e+04 -9.39891e+04 Temperature Pressure (bar) Constr. rmsd 2.96981e+02 -8.11236e+01 1.87405e-04 DD step 126789999 load imb.: force 21.5% Step Time Lambda 126790000 2535800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06325e+03 1.17541e+04 1.54812e+01 5.78705e+01 -8.96528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41367e+04 -1.50196e+04 -1.23918e+05 3.06754e+04 -9.32430e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -6.02078e+01 2.04858e-04 DD step 126794999 load imb.: force 25.0% Step Time Lambda 126795000 2535900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90315e+03 1.17107e+04 1.76548e+01 6.82942e+01 -8.96514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37092e+04 -1.48687e+04 -1.23530e+05 3.06322e+04 -9.28973e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 -3.55971e+01 2.07603e-04 DD step 126799999 load imb.: force 23.6% Step Time Lambda 126800000 2536000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98450e+03 1.17435e+04 1.13196e+01 4.82329e+01 -8.92923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36699e+04 -1.47945e+04 -1.22969e+05 3.08683e+04 -9.21008e+04 Temperature Pressure (bar) Constr. rmsd 3.02328e+02 -4.32724e+01 2.14536e-04 DD step 126804999 load imb.: force 21.0% Step Time Lambda 126805000 2536100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02919e+03 1.18673e+04 2.33048e+01 7.45222e+01 -8.94770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40828e+04 -1.49984e+04 -1.23564e+05 3.05337e+04 -9.30302e+04 Temperature Pressure (bar) Constr. rmsd 2.99050e+02 5.86005e+01 2.08702e-04 DD step 126809999 load imb.: force 24.4% Step Time Lambda 126810000 2536200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14160e+03 1.19113e+04 9.51345e+00 7.45093e+01 -8.91575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43579e+04 -1.50167e+04 -1.23395e+05 3.07633e+04 -9.26319e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 3.29591e+01 2.00423e-04 DD step 126814999 load imb.: force 22.6% Step Time Lambda 126815000 2536300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15710e+03 1.19134e+04 7.64069e+00 4.38285e+01 -8.97622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36143e+04 -1.50330e+04 -1.23288e+05 3.11967e+04 -9.20909e+04 Temperature Pressure (bar) Constr. rmsd 3.05543e+02 5.65390e+00 2.05658e-04 DD step 126819999 load imb.: force 20.6% Step Time Lambda 126820000 2536400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91814e+03 1.20106e+04 1.44750e+01 5.61172e+01 -8.98071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42755e+04 -1.50596e+04 -1.24143e+05 3.10389e+04 -9.31040e+04 Temperature Pressure (bar) Constr. rmsd 3.03998e+02 5.90215e+01 2.04664e-04 DD step 126824999 load imb.: force 20.9% Step Time Lambda 126825000 2536500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00565e+03 1.18756e+04 1.76208e+01 7.83858e+01 -8.97201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39190e+04 -1.50301e+04 -1.23692e+05 3.07048e+04 -9.29871e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 6.00833e-01 1.85002e-04 DD step 126829999 load imb.: force 21.7% Step Time Lambda 126830000 2536600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12889e+03 1.19748e+04 2.16596e+01 6.15000e+01 -8.95377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35590e+04 -1.50843e+04 -1.22994e+05 3.11568e+04 -9.18373e+04 Temperature Pressure (bar) Constr. rmsd 3.05153e+02 -5.00502e+01 1.94165e-04 DD step 126834999 load imb.: force 24.2% Step Time Lambda 126835000 2536700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04582e+03 1.20729e+04 1.00644e+01 6.27063e+01 -8.89534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.50864e+04 -1.23058e+05 3.07170e+04 -9.23408e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 -9.29318e+01 1.96419e-04 DD step 126839999 load imb.: force 21.5% Step Time Lambda 126840000 2536800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05603e+03 1.21090e+04 1.01878e+01 6.07577e+01 -8.96753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41040e+04 -1.49990e+04 -1.23542e+05 3.07952e+04 -9.27471e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 -4.87058e+01 2.07630e-04 DD step 126844999 load imb.: force 25.5% Step Time Lambda 126845000 2536900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00863e+03 1.17903e+04 4.83042e+00 8.39731e+01 -8.97862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36307e+04 -1.49600e+04 -1.23489e+05 3.12408e+04 -9.22483e+04 Temperature Pressure (bar) Constr. rmsd 3.05976e+02 -7.66383e+01 1.97697e-04 DD step 126849999 load imb.: force 21.7% Step Time Lambda 126850000 2537000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99171e+03 1.19410e+04 6.74819e+00 7.98942e+01 -8.94735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36658e+04 -1.50571e+04 -1.23177e+05 3.06923e+04 -9.24847e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 -1.27573e+01 2.08673e-04 DD step 126854999 load imb.: force 21.8% Step Time Lambda 126855000 2537100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05597e+03 1.16871e+04 1.46054e+01 5.64168e+01 -8.99158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41673e+04 -1.49393e+04 -1.24208e+05 3.07908e+04 -9.34175e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 5.19051e+00 1.97596e-04 DD step 126859999 load imb.: force 26.5% Step Time Lambda 126860000 2537200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94693e+03 1.19564e+04 1.62711e+01 5.11141e+01 -8.95311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39303e+04 -1.49840e+04 -1.23475e+05 3.03617e+04 -9.31129e+04 Temperature Pressure (bar) Constr. rmsd 2.97365e+02 8.17914e+01 2.00723e-04 DD step 126864999 load imb.: force 22.4% Step Time Lambda 126865000 2537300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09562e+03 1.17844e+04 1.51696e+01 6.40522e+01 -8.93185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40395e+04 -1.49748e+04 -1.23374e+05 3.10842e+04 -9.22894e+04 Temperature Pressure (bar) Constr. rmsd 3.04442e+02 7.97076e+01 2.04202e-04 Writing checkpoint, step 126869395 at Sat Apr 4 22:39:02 2015 DD step 126869999 load imb.: force 22.5% Step Time Lambda 126870000 2537400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87626e+03 1.18943e+04 1.43861e+01 6.28610e+01 -8.92081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43762e+04 -1.50587e+04 -1.23795e+05 3.04307e+04 -9.33645e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 -7.21233e+00 1.98853e-04 DD step 126874999 load imb.: force 22.1% Step Time Lambda 126875000 2537500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90737e+03 1.18999e+04 1.18273e+01 6.18975e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41113e+04 -1.49996e+04 -1.23422e+05 3.04358e+04 -9.29859e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -7.62934e+01 1.86189e-04 DD step 126879999 load imb.: force 24.2% Step Time Lambda 126880000 2537600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05578e+03 1.18917e+04 2.00701e+01 3.02270e+01 -8.93753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37764e+04 -1.49980e+04 -1.23152e+05 3.04828e+04 -9.26693e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 4.30287e+01 1.99294e-04 DD step 126884999 load imb.: force 22.8% Step Time Lambda 126885000 2537700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21803e+03 1.17374e+04 1.82465e+01 5.83838e+01 -8.91666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33973e+04 -1.50544e+04 -1.22586e+05 3.06749e+04 -9.19113e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -5.38893e+01 1.99501e-04 DD step 126889999 load imb.: force 19.8% Step Time Lambda 126890000 2537800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90449e+03 1.19509e+04 1.26364e+01 5.80059e+01 -8.96976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41206e+04 -1.50632e+04 -1.23955e+05 3.10424e+04 -9.29130e+04 Temperature Pressure (bar) Constr. rmsd 3.04032e+02 -9.18456e+01 2.00316e-04 DD step 126894999 load imb.: force 24.1% Step Time Lambda 126895000 2537900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06464e+03 1.17742e+04 1.44937e+01 4.91419e+01 -8.89823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45709e+04 -1.50424e+04 -1.23693e+05 3.10441e+04 -9.26490e+04 Temperature Pressure (bar) Constr. rmsd 3.04050e+02 -1.07166e+00 1.91046e-04 DD step 126899999 load imb.: force 22.2% Step Time Lambda 126900000 2538000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16168e+03 1.18536e+04 1.59914e+01 3.72887e+01 -9.00544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29795e+04 -1.50386e+04 -1.23004e+05 3.04391e+04 -9.25648e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -4.99334e+01 1.91276e-04 DD step 126904999 load imb.: force 21.6% Step Time Lambda 126905000 2538100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16201e+03 1.19534e+04 2.08780e+01 4.33102e+01 -8.91392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45627e+04 -1.51315e+04 -1.23654e+05 3.04446e+04 -9.32091e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 2.84242e+01 1.94762e-04 DD step 126909999 load imb.: force 26.9% Step Time Lambda 126910000 2538200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01643e+03 1.17501e+04 1.48047e+01 6.25677e+01 -8.97311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30251e+04 -1.48958e+04 -1.22808e+05 3.03630e+04 -9.24452e+04 Temperature Pressure (bar) Constr. rmsd 2.97379e+02 -3.07962e+01 2.03565e-04 DD step 126914999 load imb.: force 22.3% Step Time Lambda 126915000 2538300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02620e+03 1.17349e+04 2.32756e+01 7.36752e+01 -8.96235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38138e+04 -1.50535e+04 -1.23633e+05 3.06520e+04 -9.29808e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 -2.62784e+00 1.94606e-04 DD step 126919999 load imb.: force 22.6% Step Time Lambda 126920000 2538400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28325e+03 1.17632e+04 1.41811e+01 4.20224e+01 -8.90669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36357e+04 -1.49797e+04 -1.22580e+05 3.08749e+04 -9.17047e+04 Temperature Pressure (bar) Constr. rmsd 3.02392e+02 -4.55451e+01 1.99286e-04 DD step 126924999 load imb.: force 25.2% Step Time Lambda 126925000 2538500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20997e+03 1.20070e+04 4.87026e+00 5.79600e+01 -8.96530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42005e+04 -1.51453e+04 -1.23719e+05 3.05366e+04 -9.31823e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 -1.32429e+01 1.98685e-04 DD step 126929999 load imb.: force 20.4% Step Time Lambda 126930000 2538600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95185e+03 1.18605e+04 6.64284e+00 6.88865e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33422e+04 -1.49170e+04 -1.22696e+05 3.14588e+04 -9.12367e+04 Temperature Pressure (bar) Constr. rmsd 3.08111e+02 4.16336e+01 1.87861e-04 DD step 126934999 load imb.: force 21.5% Step Time Lambda 126935000 2538700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17050e+03 1.18379e+04 1.79991e+01 9.01215e+01 -8.96811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36611e+04 -1.50250e+04 -1.23251e+05 3.11690e+04 -9.20817e+04 Temperature Pressure (bar) Constr. rmsd 3.05273e+02 -8.38118e+01 2.10477e-04 DD step 126939999 load imb.: force 25.3% Step Time Lambda 126940000 2538800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26401e+03 1.21183e+04 1.37470e+01 6.53960e+01 -8.96838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38388e+04 -1.50655e+04 -1.23127e+05 3.10786e+04 -9.20480e+04 Temperature Pressure (bar) Constr. rmsd 3.04388e+02 5.49356e+01 2.07274e-04 DD step 126944999 load imb.: force 23.9% Step Time Lambda 126945000 2538900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27292e+03 1.18399e+04 1.36777e+01 7.60162e+01 -8.91501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43550e+04 -1.49938e+04 -1.23296e+05 3.07250e+04 -9.25713e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 4.58130e+00 1.92764e-04 DD step 126949999 load imb.: force 19.8% Step Time Lambda 126950000 2539000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15683e+03 1.18800e+04 2.21422e+01 6.11612e+01 -8.97709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41875e+04 -1.50905e+04 -1.23929e+05 3.07542e+04 -9.31745e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 5.33162e+01 2.00784e-04 DD step 126954999 load imb.: force 22.6% Step Time Lambda 126955000 2539100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22657e+03 1.18804e+04 1.44592e+01 5.43353e+01 -8.97236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40030e+04 -1.50926e+04 -1.23644e+05 3.07756e+04 -9.28679e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 4.89108e+01 1.98245e-04 DD step 126959999 load imb.: force 26.7% Step Time Lambda 126960000 2539200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03504e+03 1.20192e+04 2.62284e+01 5.88866e+01 -8.89352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39710e+04 -1.51929e+04 -1.22960e+05 3.07532e+04 -9.22066e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 5.98962e+01 2.06830e-04 DD step 126964999 load imb.: force 24.2% Step Time Lambda 126965000 2539300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07475e+03 1.18171e+04 2.15779e+01 6.56467e+01 -8.93533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36964e+04 -1.50174e+04 -1.23088e+05 3.05000e+04 -9.25880e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 -6.96735e+00 1.85929e-04 DD step 126969999 load imb.: force 20.9% Step Time Lambda 126970000 2539400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09321e+03 1.19422e+04 2.60658e+01 5.85767e+01 -8.96711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45457e+04 -1.51142e+04 -1.24211e+05 3.08634e+04 -9.33476e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 -3.46643e+01 1.99710e-04 DD step 126974999 load imb.: force 20.9% Step Time Lambda 126975000 2539500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23871e+03 1.19472e+04 2.12095e+01 5.45270e+01 -8.96745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36217e+04 -1.51257e+04 -1.23160e+05 3.05003e+04 -9.26600e+04 Temperature Pressure (bar) Constr. rmsd 2.98723e+02 1.96111e+01 1.97473e-04 DD step 126979999 load imb.: force 22.0% Step Time Lambda 126980000 2539600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16566e+03 1.19134e+04 1.03700e+01 5.05455e+01 -8.88039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45839e+04 -1.50968e+04 -1.23345e+05 3.04246e+04 -9.29200e+04 Temperature Pressure (bar) Constr. rmsd 2.97981e+02 -2.04695e+00 1.83497e-04 DD step 126984999 load imb.: force 21.4% Step Time Lambda 126985000 2539700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00840e+03 1.19340e+04 6.59617e+00 4.51190e+01 -8.89276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39952e+04 -1.49766e+04 -1.22905e+05 3.08611e+04 -9.20442e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 3.76481e+01 2.00288e-04 DD step 126989999 load imb.: force 22.6% Step Time Lambda 126990000 2539800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07973e+03 1.19466e+04 1.08773e+01 7.87401e+01 -8.99734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40726e+04 -1.50703e+04 -1.24000e+05 3.06272e+04 -9.33732e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 -1.95163e+00 1.95877e-04 DD step 126994999 load imb.: force 21.0% Step Time Lambda 126995000 2539900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21631e+03 1.18013e+04 1.60065e+01 8.13315e+01 -8.95476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.49631e+04 -1.23257e+05 3.09059e+04 -9.23509e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 4.10467e+01 1.82208e-04 DD step 126999999 load imb.: force 23.4% Step Time Lambda 127000000 2540000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13705e+03 1.19746e+04 1.36509e+01 5.07574e+01 -8.92946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40100e+04 -1.50963e+04 -1.23225e+05 3.07087e+04 -9.25160e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 4.51764e+01 1.96080e-04 DD step 127004999 load imb.: force 21.3% Step Time Lambda 127005000 2540100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13747e+03 1.20183e+04 1.97557e+01 3.24279e+01 -8.93154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38402e+04 -1.50550e+04 -1.23003e+05 3.02257e+04 -9.27769e+04 Temperature Pressure (bar) Constr. rmsd 2.96034e+02 4.52425e+01 2.02497e-04 DD step 127009999 load imb.: force 28.1% Step Time Lambda 127010000 2540200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08890e+03 1.18215e+04 1.11898e+01 7.00567e+01 -8.94850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38675e+04 -1.50692e+04 -1.23430e+05 3.06374e+04 -9.27927e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -3.36162e+01 1.86848e-04 DD step 127014999 load imb.: force 26.2% Step Time Lambda 127015000 2540300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07679e+03 1.18558e+04 2.03389e+01 6.99557e+01 -8.93426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41498e+04 -1.50921e+04 -1.23562e+05 3.06256e+04 -9.29361e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 7.42151e+01 1.92531e-04 DD step 127019999 load imb.: force 22.4% Step Time Lambda 127020000 2540400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33940e+03 1.19126e+04 2.11131e+01 5.83461e+01 -8.97445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37119e+04 -1.51219e+04 -1.23247e+05 3.07663e+04 -9.24805e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 -2.57318e+01 1.96880e-04 DD step 127024999 load imb.: force 19.6% Step Time Lambda 127025000 2540500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07316e+03 1.20368e+04 1.45433e+01 6.88711e+01 -8.96881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40435e+04 -1.51726e+04 -1.23711e+05 3.06850e+04 -9.30258e+04 Temperature Pressure (bar) Constr. rmsd 3.00532e+02 1.98191e+01 1.93347e-04 DD step 127029999 load imb.: force 24.5% Step Time Lambda 127030000 2540600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09467e+03 1.19664e+04 2.56435e+01 7.19810e+01 -8.95960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37053e+04 -1.50678e+04 -1.23210e+05 3.06551e+04 -9.25554e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 -7.79679e+00 2.01975e-04 DD step 127034999 load imb.: force 21.5% Step Time Lambda 127035000 2540700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04522e+03 1.17460e+04 3.41199e+01 6.73309e+01 -8.93479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40108e+04 -1.48700e+04 -1.23336e+05 3.04016e+04 -9.29345e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 8.00867e+01 1.99869e-04 DD step 127039999 load imb.: force 22.9% Step Time Lambda 127040000 2540800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12298e+03 1.21680e+04 2.08202e+01 6.23819e+01 -8.98964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45333e+04 -1.52095e+04 -1.24265e+05 3.08072e+04 -9.34578e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 4.98612e+01 1.89975e-04 DD step 127044999 load imb.: force 23.5% Step Time Lambda 127045000 2540900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09612e+03 1.18178e+04 1.86398e+01 4.88835e+01 -8.94693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42802e+04 -1.49680e+04 -1.23736e+05 3.08429e+04 -9.28932e+04 Temperature Pressure (bar) Constr. rmsd 3.02079e+02 1.84751e+01 1.93767e-04 DD step 127049999 load imb.: force 26.2% Step Time Lambda 127050000 2541000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00678e+03 1.19191e+04 1.51769e+01 8.06256e+01 -8.92253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34585e+04 -1.51195e+04 -1.22782e+05 3.06070e+04 -9.21746e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -5.69952e+01 1.89915e-04 DD step 127054999 load imb.: force 22.7% Step Time Lambda 127055000 2541100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94696e+03 1.20189e+04 1.09070e+01 6.83812e+01 -8.95268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40759e+04 -1.50627e+04 -1.23620e+05 3.05581e+04 -9.30622e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -8.99054e+00 1.89733e-04 DD step 127059999 load imb.: force 23.2% Step Time Lambda 127060000 2541200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96089e+03 1.19698e+04 1.83881e+01 4.91760e+01 -8.93105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47151e+04 -1.50877e+04 -1.24115e+05 3.06892e+04 -9.34260e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 8.70012e+01 2.04513e-04 DD step 127064999 load imb.: force 22.0% Step Time Lambda 127065000 2541300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18156e+03 1.18296e+04 1.87873e+01 5.34373e+01 -8.93780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38226e+04 -1.50755e+04 -1.23193e+05 3.09706e+04 -9.22223e+04 Temperature Pressure (bar) Constr. rmsd 3.03329e+02 3.79909e+01 2.01999e-04 DD step 127069999 load imb.: force 21.4% Step Time Lambda 127070000 2541400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97580e+03 1.17396e+04 1.75712e+01 8.17383e+01 -8.92336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41411e+04 -1.49415e+04 -1.23502e+05 3.09879e+04 -9.25136e+04 Temperature Pressure (bar) Constr. rmsd 3.03499e+02 1.29901e+00 1.95218e-04 DD step 127074999 load imb.: force 25.5% Step Time Lambda 127075000 2541500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07110e+03 1.17231e+04 2.43889e+01 8.46794e+01 -8.90248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39094e+04 -1.49955e+04 -1.23026e+05 3.10286e+04 -9.19978e+04 Temperature Pressure (bar) Constr. rmsd 3.03898e+02 -1.94764e+01 2.04799e-04 DD step 127079999 load imb.: force 23.0% Step Time Lambda 127080000 2541600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09805e+03 1.18739e+04 1.58707e+01 4.84852e+01 -8.92344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49720e+04 -1.51061e+04 -1.24276e+05 3.06465e+04 -9.36297e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 7.26092e+01 1.85191e-04 DD step 127084999 load imb.: force 23.2% Step Time Lambda 127085000 2541700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07873e+03 1.19216e+04 1.39916e+01 5.16806e+01 -8.94791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39541e+04 -1.51034e+04 -1.23471e+05 3.05024e+04 -9.29682e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -1.87853e+01 2.00644e-04 DD step 127089999 load imb.: force 22.6% Step Time Lambda 127090000 2541800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93504e+03 1.19400e+04 2.03219e+01 4.53037e+01 -8.95352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40396e+04 -1.48790e+04 -1.23513e+05 3.11821e+04 -9.23309e+04 Temperature Pressure (bar) Constr. rmsd 3.05401e+02 -7.50367e+01 2.02490e-04 DD step 127094999 load imb.: force 25.8% Step Time Lambda 127095000 2541900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07902e+03 1.18520e+04 1.67684e+01 6.42403e+01 -8.90644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39029e+04 -1.50726e+04 -1.23028e+05 3.07530e+04 -9.22748e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 6.71334e+00 1.98354e-04 DD step 127099999 load imb.: force 23.4% Step Time Lambda 127100000 2542000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99885e+03 1.16137e+04 1.90243e+01 5.21841e+01 -8.90895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.49589e+04 -1.23433e+05 3.03352e+04 -9.30981e+04 Temperature Pressure (bar) Constr. rmsd 2.97106e+02 2.54092e+01 1.94787e-04 DD step 127104999 load imb.: force 30.6% Step Time Lambda 127105000 2542100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06426e+03 1.17621e+04 8.67103e+00 6.45471e+01 -8.88486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34603e+04 -1.49079e+04 -1.22317e+05 3.12778e+04 -9.10394e+04 Temperature Pressure (bar) Constr. rmsd 3.06338e+02 5.47888e+01 2.02650e-04 DD step 127109999 load imb.: force 22.0% Step Time Lambda 127110000 2542200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95287e+03 1.20428e+04 2.89863e+01 6.48177e+01 -8.93991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46473e+04 -1.51995e+04 -1.24157e+05 3.07183e+04 -9.34382e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 6.61499e+01 2.01831e-04 DD step 127114999 load imb.: force 26.7% Step Time Lambda 127115000 2542300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93576e+03 1.20210e+04 2.35167e+01 6.73052e+01 -8.96113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46067e+04 -1.51026e+04 -1.24273e+05 3.09038e+04 -9.33691e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 2.01623e+01 2.06349e-04 DD step 127119999 load imb.: force 21.7% Step Time Lambda 127120000 2542400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19113e+03 1.19648e+04 2.73370e+01 5.41628e+01 -8.95450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.50946e+04 -1.23847e+05 3.03626e+04 -9.34843e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 6.66301e+01 1.98528e-04 DD step 127124999 load imb.: force 21.4% Step Time Lambda 127125000 2542500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11178e+03 1.17205e+04 2.31810e+01 7.76023e+01 -8.93491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35316e+04 -1.49427e+04 -1.22890e+05 3.07707e+04 -9.21197e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 3.03301e+01 1.99225e-04 DD step 127129999 load imb.: force 23.9% Step Time Lambda 127130000 2542600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92893e+03 1.21726e+04 1.29361e+01 5.46889e+01 -8.92357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47151e+04 -1.50696e+04 -1.23851e+05 3.04241e+04 -9.34272e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 -5.28551e+01 1.87258e-04 DD step 127134999 load imb.: force 27.9% Step Time Lambda 127135000 2542700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03295e+03 1.16886e+04 1.15887e+01 3.69167e+01 -8.94313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37244e+04 -1.49694e+04 -1.23355e+05 3.04665e+04 -9.28886e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 6.26359e+01 1.87507e-04 DD step 127139999 load imb.: force 22.2% Step Time Lambda 127140000 2542800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07408e+03 1.20414e+04 2.59900e+01 6.24854e+01 -8.96723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38042e+04 -1.50349e+04 -1.23307e+05 3.08339e+04 -9.24735e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 -1.40594e+01 1.89459e-04 DD step 127144999 load imb.: force 19.9% Step Time Lambda 127145000 2542900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11653e+03 1.16583e+04 1.56300e+01 6.29714e+01 -8.89889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43095e+04 -1.49898e+04 -1.23435e+05 3.10249e+04 -9.24097e+04 Temperature Pressure (bar) Constr. rmsd 3.03862e+02 -7.32116e+00 1.95220e-04 DD step 127149999 load imb.: force 21.9% Step Time Lambda 127150000 2543000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95882e+03 1.21497e+04 2.04265e+01 6.15605e+01 -8.94673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41224e+04 -1.50125e+04 -1.23412e+05 3.05182e+04 -9.28935e+04 Temperature Pressure (bar) Constr. rmsd 2.98898e+02 -5.81617e+01 1.88938e-04 DD step 127154999 load imb.: force 21.3% Step Time Lambda 127155000 2543100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06607e+03 1.18761e+04 1.73610e+01 5.77793e+01 -8.93647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39739e+04 -1.50409e+04 -1.23362e+05 3.07373e+04 -9.26249e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 -2.61353e+01 1.95588e-04 DD step 127159999 load imb.: force 23.3% Step Time Lambda 127160000 2543200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99120e+03 1.16904e+04 2.75454e+01 4.98586e+01 -8.96502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37709e+04 -1.48880e+04 -1.23550e+05 3.09502e+04 -9.26000e+04 Temperature Pressure (bar) Constr. rmsd 3.03129e+02 -5.52243e+00 2.14417e-04 DD step 127164999 load imb.: force 24.5% Step Time Lambda 127165000 2543300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04752e+03 1.17216e+04 1.36487e+01 6.96112e+01 -8.91097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36510e+04 -1.49498e+04 -1.22858e+05 3.05420e+04 -9.23160e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -4.27044e+01 1.85826e-04 DD step 127169999 load imb.: force 24.0% Step Time Lambda 127170000 2543400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08684e+03 1.17050e+04 1.17939e+01 5.01055e+01 -8.89434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37777e+04 -1.49728e+04 -1.22840e+05 3.01747e+04 -9.26655e+04 Temperature Pressure (bar) Constr. rmsd 2.95534e+02 1.26274e+01 1.93165e-04 DD step 127174999 load imb.: force 22.8% Step Time Lambda 127175000 2543500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17934e+03 1.19207e+04 1.21743e+01 5.25057e+01 -8.96394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39807e+04 -1.51779e+04 -1.23633e+05 3.12167e+04 -9.24166e+04 Temperature Pressure (bar) Constr. rmsd 3.05739e+02 -1.61497e+01 2.12277e-04 DD step 127179999 load imb.: force 22.1% Step Time Lambda 127180000 2543600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10673e+03 1.19415e+04 2.43252e+01 7.18954e+01 -8.97453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42726e+04 -1.49825e+04 -1.23856e+05 3.08470e+04 -9.30088e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 3.42706e+01 2.00308e-04 DD step 127184999 load imb.: force 19.7% Step Time Lambda 127185000 2543700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06963e+03 1.16786e+04 1.46315e+01 6.35950e+01 -8.94357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36942e+04 -1.48901e+04 -1.23194e+05 3.05562e+04 -9.26373e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 7.07335e+01 1.84521e-04 DD step 127189999 load imb.: force 23.1% Step Time Lambda 127190000 2543800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12694e+03 1.18946e+04 1.37552e+01 3.47016e+01 -8.96707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38864e+04 -1.49544e+04 -1.23442e+05 3.06778e+04 -9.27638e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 7.33331e+01 2.21283e-04 DD step 127194999 load imb.: force 22.7% Step Time Lambda 127195000 2543900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20985e+03 1.17674e+04 2.80180e+01 7.08192e+01 -8.92189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37880e+04 -1.49253e+04 -1.22856e+05 3.06368e+04 -9.22193e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 1.81300e+01 2.11386e-04 DD step 127199999 load imb.: force 25.9% Step Time Lambda 127200000 2544000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12222e+03 1.19134e+04 1.64465e+01 6.43506e+01 -8.98904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.50029e+04 -1.24012e+05 3.05646e+04 -9.34472e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -7.97581e+01 1.92485e-04 DD step 127204999 load imb.: force 22.7% Step Time Lambda 127205000 2544100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91741e+03 1.19078e+04 1.06196e+01 6.31364e+01 -8.91088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44918e+04 -1.50557e+04 -1.23757e+05 3.09352e+04 -9.28222e+04 Temperature Pressure (bar) Constr. rmsd 3.02983e+02 -5.93114e+01 2.18320e-04 DD step 127209999 load imb.: force 28.1% Step Time Lambda 127210000 2544200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69207e+03 1.18022e+04 1.80247e+01 5.46875e+01 -8.92128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41179e+04 -1.49546e+04 -1.23718e+05 3.03507e+04 -9.33676e+04 Temperature Pressure (bar) Constr. rmsd 2.97258e+02 -4.84443e+01 1.94543e-04 DD step 127214999 load imb.: force 21.6% Step Time Lambda 127215000 2544300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86501e+03 1.18199e+04 2.38685e+01 4.08203e+01 -8.90393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38866e+04 -1.49721e+04 -1.23149e+05 3.03927e+04 -9.27558e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 1.12585e+01 1.88497e-04 DD step 127219999 load imb.: force 25.0% Step Time Lambda 127220000 2544400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19727e+03 1.16664e+04 2.03709e+01 7.27894e+01 -8.99293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31970e+04 -1.48967e+04 -1.23066e+05 3.09952e+04 -9.20711e+04 Temperature Pressure (bar) Constr. rmsd 3.03570e+02 -1.02250e+02 1.95380e-04 DD step 127224999 load imb.: force 25.3% Step Time Lambda 127225000 2544500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97722e+03 1.16292e+04 1.88469e+01 4.34907e+01 -8.90466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34707e+04 -1.48873e+04 -1.22736e+05 3.08445e+04 -9.18915e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 -8.94254e+00 1.89127e-04 DD step 127229999 load imb.: force 23.6% Step Time Lambda 127230000 2544600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19077e+03 1.20233e+04 1.76425e+01 4.27369e+01 -8.97929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41493e+04 -1.50290e+04 -1.23697e+05 3.09294e+04 -9.27673e+04 Temperature Pressure (bar) Constr. rmsd 3.02926e+02 -3.71432e+01 2.03523e-04 DD step 127234999 load imb.: force 24.9% Step Time Lambda 127235000 2544700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06751e+03 1.17307e+04 1.16730e+01 6.71043e+01 -9.03951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32950e+04 -1.48561e+04 -1.23669e+05 3.03723e+04 -9.32969e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 -1.15122e+02 1.89774e-04 DD step 127239999 load imb.: force 22.4% Step Time Lambda 127240000 2544800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13882e+03 1.19632e+04 1.10838e+01 5.90396e+01 -8.92649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37942e+04 -1.50356e+04 -1.22923e+05 3.07396e+04 -9.21830e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 -6.30122e+01 2.02504e-04 DD step 127244999 load imb.: force 20.1% Step Time Lambda 127245000 2544900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04589e+03 1.21580e+04 1.19415e+01 4.73585e+01 -8.91494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46580e+04 -1.51400e+04 -1.23684e+05 3.08344e+04 -9.28498e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 -1.22099e+01 2.04659e-04 DD step 127249999 load imb.: force 21.8% Step Time Lambda 127250000 2545000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18799e+03 1.16627e+04 1.69398e+01 4.88119e+01 -8.96678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34925e+04 -1.50526e+04 -1.23297e+05 3.05932e+04 -9.27033e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 1.89996e+01 1.87599e-04 DD step 127254999 load imb.: force 24.5% Step Time Lambda 127255000 2545100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19874e+03 1.16933e+04 8.14470e+00 6.02229e+01 -8.98472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34640e+04 -1.49078e+04 -1.23259e+05 3.09022e+04 -9.23564e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 2.82112e+01 1.93703e-04 DD step 127259999 load imb.: force 22.7% Step Time Lambda 127260000 2545200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05192e+03 1.20315e+04 1.85804e+01 5.69107e+01 -8.93259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36740e+04 -1.49656e+04 -1.22807e+05 3.10023e+04 -9.18044e+04 Temperature Pressure (bar) Constr. rmsd 3.03640e+02 1.12947e+01 1.96140e-04 DD step 127264999 load imb.: force 22.2% Step Time Lambda 127265000 2545300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31753e+03 1.18168e+04 1.04724e+01 5.94699e+01 -8.93942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39613e+04 -1.51103e+04 -1.23262e+05 3.07674e+04 -9.24942e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 4.22858e+01 2.06361e-04 DD step 127269999 load imb.: force 22.1% Step Time Lambda 127270000 2545400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08329e+03 1.19326e+04 2.09742e+01 5.82325e+01 -8.96575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.52203e+04 -1.23963e+05 3.07383e+04 -9.32245e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -2.68968e+01 1.93997e-04 DD step 127274999 load imb.: force 25.8% Step Time Lambda 127275000 2545500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11160e+03 1.18980e+04 1.44526e+01 5.91792e+01 -8.87920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43229e+04 -1.50541e+04 -1.23086e+05 3.07010e+04 -9.23848e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 1.47672e+01 1.92895e-04 DD step 127279999 load imb.: force 26.1% Step Time Lambda 127280000 2545600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15511e+03 1.21415e+04 1.32954e+01 5.26532e+01 -8.94737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43917e+04 -1.52638e+04 -1.23767e+05 3.10239e+04 -9.27427e+04 Temperature Pressure (bar) Constr. rmsd 3.03851e+02 -1.02021e+02 1.92946e-04 DD step 127284999 load imb.: force 21.9% Step Time Lambda 127285000 2545700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15929e+03 1.19896e+04 1.74455e+01 4.51404e+01 -8.95333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.51861e+04 -1.23939e+05 3.04782e+04 -9.34613e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 -4.94471e+01 2.07551e-04 DD step 127289999 load imb.: force 21.4% Step Time Lambda 127290000 2545800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22830e+03 1.19183e+04 2.67424e+01 6.92452e+01 -8.91945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38790e+04 -1.51216e+04 -1.22952e+05 3.04505e+04 -9.25019e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -7.19185e+01 1.86402e-04 DD step 127294999 load imb.: force 21.2% Step Time Lambda 127295000 2545900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13182e+03 1.20085e+04 2.01544e+01 4.04228e+01 -8.95637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44327e+04 -1.52277e+04 -1.24023e+05 3.10299e+04 -9.29933e+04 Temperature Pressure (bar) Constr. rmsd 3.03910e+02 1.04520e+02 2.00136e-04 DD step 127299999 load imb.: force 21.5% Step Time Lambda 127300000 2546000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03217e+03 1.17904e+04 2.88408e+01 5.57808e+01 -8.93483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41157e+04 -1.49538e+04 -1.23511e+05 3.07091e+04 -9.28015e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 8.98095e+00 2.02305e-04 DD step 127304999 load imb.: force 21.5% Step Time Lambda 127305000 2546100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06545e+03 1.17443e+04 1.15596e+01 6.77633e+01 -8.88978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37191e+04 -1.49640e+04 -1.22692e+05 3.07131e+04 -9.19788e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 2.52479e+01 1.95052e-04 DD step 127309999 load imb.: force 22.5% Step Time Lambda 127310000 2546200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95272e+03 1.19236e+04 1.06348e+01 6.81050e+01 -8.96492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37661e+04 -1.49408e+04 -1.23401e+05 3.06123e+04 -9.27888e+04 Temperature Pressure (bar) Constr. rmsd 2.99820e+02 -7.60119e+01 1.89012e-04 DD step 127314999 load imb.: force 21.6% Step Time Lambda 127315000 2546300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09375e+03 1.18025e+04 1.02991e+01 4.92928e+01 -8.97546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40994e+04 -1.50423e+04 -1.23940e+05 3.07635e+04 -9.31770e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 3.62812e+00 1.97040e-04 DD step 127319999 load imb.: force 22.7% Step Time Lambda 127320000 2546400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95830e+03 1.18624e+04 4.67767e+00 4.84721e+01 -8.94658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39660e+04 -1.49186e+04 -1.23477e+05 3.04928e+04 -9.29838e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -2.70420e+01 1.99728e-04 DD step 127324999 load imb.: force 21.3% Step Time Lambda 127325000 2546500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90842e+03 1.18729e+04 1.74425e+01 5.73049e+01 -8.98331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36351e+04 -1.49614e+04 -1.23574e+05 3.06719e+04 -9.29016e+04 Temperature Pressure (bar) Constr. rmsd 3.00404e+02 -4.28557e+01 1.92234e-04 DD step 127329999 load imb.: force 23.2% Step Time Lambda 127330000 2546600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05383e+03 1.18783e+04 2.12509e+01 7.30461e+01 -8.96251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33142e+04 -1.48897e+04 -1.22803e+05 3.08068e+04 -9.19958e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 3.82658e+01 2.18586e-04 Writing checkpoint, step 127333875 at Sat Apr 4 22:54:02 2015 DD step 127334999 load imb.: force 21.7% Step Time Lambda 127335000 2546700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96090e+03 1.18488e+04 1.51018e+01 8.28763e+01 -8.96547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39277e+04 -1.50833e+04 -1.23758e+05 3.06878e+04 -9.30704e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 8.52559e+01 2.06245e-04 DD step 127339999 load imb.: force 19.3% Step Time Lambda 127340000 2546800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02775e+03 1.19561e+04 2.39786e+01 7.12888e+01 -8.98045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43055e+04 -1.50538e+04 -1.24085e+05 3.03030e+04 -9.37818e+04 Temperature Pressure (bar) Constr. rmsd 2.96791e+02 5.84809e+01 1.86472e-04 DD step 127344999 load imb.: force 24.4% Step Time Lambda 127345000 2546900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05918e+03 1.20426e+04 1.06352e+01 5.92437e+01 -8.95505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.51329e+04 -1.23824e+05 3.08537e+04 -9.29707e+04 Temperature Pressure (bar) Constr. rmsd 3.02184e+02 9.89136e+01 2.05019e-04 DD step 127349999 load imb.: force 20.0% Step Time Lambda 127350000 2547000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11684e+03 1.18677e+04 1.70694e+01 4.55972e+01 -8.93049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39963e+04 -1.49739e+04 -1.23228e+05 3.05188e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 -3.36064e+01 2.01078e-04 DD step 127354999 load imb.: force 22.5% Step Time Lambda 127355000 2547100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08283e+03 1.18656e+04 1.43580e+01 6.82306e+01 -8.95597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38840e+04 -1.50167e+04 -1.23429e+05 3.05889e+04 -9.28404e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -3.63816e+01 1.92826e-04 DD step 127359999 load imb.: force 25.4% Step Time Lambda 127360000 2547200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07348e+03 1.18888e+04 3.30767e+01 5.09521e+01 -8.96891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41240e+04 -1.49984e+04 -1.23765e+05 3.06359e+04 -9.31294e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 3.47299e+01 1.89130e-04 DD step 127364999 load imb.: force 24.7% Step Time Lambda 127365000 2547300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94494e+03 1.20691e+04 7.72820e+00 5.93538e+01 -8.95646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37377e+04 -1.49184e+04 -1.23140e+05 3.07753e+04 -9.23642e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 -7.26249e+01 1.97684e-04 DD step 127369999 load imb.: force 19.9% Step Time Lambda 127370000 2547400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17077e+03 1.19836e+04 1.90699e+01 5.10702e+01 -8.96168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38597e+04 -1.50671e+04 -1.23319e+05 3.03088e+04 -9.30102e+04 Temperature Pressure (bar) Constr. rmsd 2.96848e+02 -3.48836e+01 1.92097e-04 DD step 127374999 load imb.: force 22.1% Step Time Lambda 127375000 2547500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97268e+03 1.19845e+04 2.22987e+01 6.47689e+01 -9.00074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36985e+04 -1.50020e+04 -1.23664e+05 3.02012e+04 -9.34624e+04 Temperature Pressure (bar) Constr. rmsd 2.95794e+02 7.48394e+00 1.89732e-04 DD step 127379999 load imb.: force 22.9% Step Time Lambda 127380000 2547600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01239e+03 1.20149e+04 1.39049e+01 8.73730e+01 -8.95090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41220e+04 -1.51171e+04 -1.23620e+05 3.09273e+04 -9.26923e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 9.94351e+01 1.99964e-04 DD step 127384999 load imb.: force 21.6% Step Time Lambda 127385000 2547700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06492e+03 1.17833e+04 1.50833e+01 6.43603e+01 -8.92475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43343e+04 -1.50142e+04 -1.23668e+05 3.06355e+04 -9.30328e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 3.94703e+01 2.23598e-04 DD step 127389999 load imb.: force 19.7% Step Time Lambda 127390000 2547800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94190e+03 1.19719e+04 3.81800e+01 6.74202e+01 -8.94967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40077e+04 -1.48978e+04 -1.23383e+05 3.11255e+04 -9.22574e+04 Temperature Pressure (bar) Constr. rmsd 3.04846e+02 4.02656e+01 2.05693e-04 DD step 127394999 load imb.: force 23.0% Step Time Lambda 127395000 2547900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36334e+03 1.20169e+04 1.60678e+01 5.90867e+01 -8.97565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39524e+04 -1.52541e+04 -1.23508e+05 3.10300e+04 -9.24776e+04 Temperature Pressure (bar) Constr. rmsd 3.03911e+02 -2.85986e+01 2.03263e-04 DD step 127399999 load imb.: force 22.4% Step Time Lambda 127400000 2548000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94950e+03 1.19614e+04 1.32531e+01 5.45984e+01 -8.94876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38504e+04 -1.50170e+04 -1.23376e+05 2.99583e+04 -9.34180e+04 Temperature Pressure (bar) Constr. rmsd 2.93415e+02 5.70729e+01 2.05489e-04 DD step 127404999 load imb.: force 25.5% Step Time Lambda 127405000 2548100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19139e+03 1.20336e+04 1.76345e+01 4.09970e+01 -8.92231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41062e+04 -1.51808e+04 -1.23227e+05 3.09388e+04 -9.22878e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 1.03498e+02 1.93271e-04 DD step 127409999 load imb.: force 23.8% Step Time Lambda 127410000 2548200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14781e+03 1.18318e+04 1.68056e+01 5.09938e+01 -8.88364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37756e+04 -1.50965e+04 -1.22661e+05 3.06580e+04 -9.20030e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -9.63094e+00 1.93405e-04 DD step 127414999 load imb.: force 21.8% Step Time Lambda 127415000 2548300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83394e+03 1.18824e+04 2.14267e+01 5.91528e+01 -8.91854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34713e+04 -1.50524e+04 -1.22912e+05 3.08630e+04 -9.20493e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -8.42178e+01 2.18371e-04 DD step 127419999 load imb.: force 27.7% Step Time Lambda 127420000 2548400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05240e+03 1.18235e+04 1.84064e+01 5.19183e+01 -8.93898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38220e+04 -1.48800e+04 -1.23146e+05 3.03948e+04 -9.27507e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 5.77210e+01 2.06360e-04 DD step 127424999 load imb.: force 22.4% Step Time Lambda 127425000 2548500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02756e+03 1.18808e+04 1.38737e+01 5.19844e+01 -8.92263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40685e+04 -1.50760e+04 -1.23397e+05 3.07254e+04 -9.26712e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -2.11937e+01 1.99271e-04 DD step 127429999 load imb.: force 23.3% Step Time Lambda 127430000 2548600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13769e+03 1.20089e+04 4.36943e+00 4.60096e+01 -8.92813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40181e+04 -1.50021e+04 -1.23105e+05 3.06478e+04 -9.24568e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 -4.63813e+01 2.02283e-04 DD step 127434999 load imb.: force 28.3% Step Time Lambda 127435000 2548700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91809e+03 1.17212e+04 1.08574e+01 6.59998e+01 -8.91270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41364e+04 -1.49928e+04 -1.23540e+05 2.99912e+04 -9.35488e+04 Temperature Pressure (bar) Constr. rmsd 2.93737e+02 3.16349e+01 1.87985e-04 DD step 127439999 load imb.: force 23.7% Step Time Lambda 127440000 2548800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91605e+03 1.20708e+04 1.32401e+01 5.88930e+01 -8.90426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46237e+04 -1.50702e+04 -1.23677e+05 3.00797e+04 -9.35978e+04 Temperature Pressure (bar) Constr. rmsd 2.94604e+02 -9.35837e+00 1.95711e-04 DD step 127444999 load imb.: force 22.8% Step Time Lambda 127445000 2548900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10730e+03 1.18856e+04 1.50168e+01 3.54583e+01 -8.97057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38239e+04 -1.50864e+04 -1.23573e+05 3.08019e+04 -9.27707e+04 Temperature Pressure (bar) Constr. rmsd 3.01678e+02 7.87526e+00 1.99820e-04 DD step 127449999 load imb.: force 22.2% Step Time Lambda 127450000 2549000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05760e+03 1.19851e+04 2.94808e+01 8.06464e+01 -8.95867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38041e+04 -1.49965e+04 -1.23234e+05 3.06979e+04 -9.25365e+04 Temperature Pressure (bar) Constr. rmsd 3.00659e+02 6.91306e+01 1.98952e-04 DD step 127454999 load imb.: force 20.3% Step Time Lambda 127455000 2549100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05671e+03 1.20025e+04 9.80500e+00 6.09729e+01 -8.90179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36768e+04 -1.50148e+04 -1.22580e+05 3.06027e+04 -9.19769e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 -1.15618e+02 1.98502e-04 DD step 127459999 load imb.: force 28.0% Step Time Lambda 127460000 2549200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97602e+03 1.17644e+04 2.85391e+01 8.65553e+01 -8.94747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38512e+04 -1.49629e+04 -1.23433e+05 3.04416e+04 -9.29917e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 -7.88196e+01 1.97976e-04 DD step 127464999 load imb.: force 22.3% Step Time Lambda 127465000 2549300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95013e+03 1.18469e+04 2.07665e+01 5.63474e+01 -8.86506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43555e+04 -1.50259e+04 -1.23158e+05 3.03951e+04 -9.27628e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 -5.48611e+00 1.89133e-04 DD step 127469999 load imb.: force 22.2% Step Time Lambda 127470000 2549400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22841e+03 1.18014e+04 1.41633e+01 5.68469e+01 -8.93590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41906e+04 -1.50648e+04 -1.23514e+05 3.04488e+04 -9.30648e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 6.83231e+01 2.01840e-04 DD step 127474999 load imb.: force 24.3% Step Time Lambda 127475000 2549500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05598e+03 1.17470e+04 1.41549e+01 4.91239e+01 -8.89709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38477e+04 -1.49075e+04 -1.22860e+05 3.04689e+04 -9.23909e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 7.17380e+01 1.96414e-04 DD step 127479999 load imb.: force 21.0% Step Time Lambda 127480000 2549600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22394e+03 1.19689e+04 1.44723e+01 8.14060e+01 -8.94113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42683e+04 -1.51467e+04 -1.23538e+05 3.07718e+04 -9.27659e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -1.42267e+01 2.03690e-04 DD step 127484999 load imb.: force 25.0% Step Time Lambda 127485000 2549700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07574e+03 1.20021e+04 2.35158e+01 8.11013e+01 -8.90883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39749e+04 -1.49645e+04 -1.22845e+05 3.03302e+04 -9.25150e+04 Temperature Pressure (bar) Constr. rmsd 2.97058e+02 -1.43413e+01 2.01246e-04 DD step 127489999 load imb.: force 24.1% Step Time Lambda 127490000 2549800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03393e+03 1.19142e+04 1.08588e+01 5.65019e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.51122e+04 -1.23557e+05 3.06890e+04 -9.28680e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -6.05054e+01 1.90882e-04 DD step 127494999 load imb.: force 23.6% Step Time Lambda 127495000 2549900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04042e+03 1.19264e+04 1.27350e+01 6.26187e+01 -8.98187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45085e+04 -1.50637e+04 -1.24349e+05 3.10985e+04 -9.32502e+04 Temperature Pressure (bar) Constr. rmsd 3.04582e+02 -7.35152e+00 2.02825e-04 DD step 127499999 load imb.: force 24.2% Step Time Lambda 127500000 2550000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13536e+03 1.18810e+04 2.12812e+01 8.00458e+01 -8.95368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.50669e+04 -1.23679e+05 3.10623e+04 -9.26163e+04 Temperature Pressure (bar) Constr. rmsd 3.04227e+02 5.87775e+01 1.96703e-04 DD step 127504999 load imb.: force 25.4% Step Time Lambda 127505000 2550100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16158e+03 1.21097e+04 7.21424e+00 8.04003e+01 -8.91791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44432e+04 -1.49917e+04 -1.23255e+05 3.07259e+04 -9.25292e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 4.28390e+01 1.96030e-04 DD step 127509999 load imb.: force 20.2% Step Time Lambda 127510000 2550200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00997e+03 1.18414e+04 2.66874e+01 5.36003e+01 -8.89248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41341e+04 -1.49575e+04 -1.23085e+05 3.10915e+04 -9.19933e+04 Temperature Pressure (bar) Constr. rmsd 3.04514e+02 5.06071e+00 2.00791e-04 DD step 127514999 load imb.: force 24.3% Step Time Lambda 127515000 2550300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06503e+03 1.19280e+04 1.45761e+01 6.07218e+01 -8.89676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44838e+04 -1.50965e+04 -1.23480e+05 3.08698e+04 -9.26097e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 1.64533e+01 1.92703e-04 DD step 127519999 load imb.: force 22.9% Step Time Lambda 127520000 2550400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12486e+03 1.19452e+04 2.08537e+01 4.92325e+01 -8.90553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38651e+04 -1.50796e+04 -1.22860e+05 3.05970e+04 -9.22628e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 -3.17518e-01 1.99612e-04 DD step 127524999 load imb.: force 23.0% Step Time Lambda 127525000 2550500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21966e+03 1.20460e+04 1.82675e+01 5.61472e+01 -8.93419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42237e+04 -1.51863e+04 -1.23412e+05 3.02088e+04 -9.32030e+04 Temperature Pressure (bar) Constr. rmsd 2.95868e+02 -3.91952e+00 1.91845e-04 DD step 127529999 load imb.: force 24.2% Step Time Lambda 127530000 2550600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14839e+03 1.18947e+04 1.07032e+01 9.02370e+01 -8.94703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41096e+04 -1.51902e+04 -1.23626e+05 3.09576e+04 -9.26684e+04 Temperature Pressure (bar) Constr. rmsd 3.03202e+02 5.27612e+01 2.02228e-04 DD step 127534999 load imb.: force 20.5% Step Time Lambda 127535000 2550700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11057e+03 1.19260e+04 2.19697e+01 6.72727e+01 -8.95307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39623e+04 -1.49715e+04 -1.23339e+05 3.10471e+04 -9.22915e+04 Temperature Pressure (bar) Constr. rmsd 3.04079e+02 7.41268e+01 1.99859e-04 DD step 127539999 load imb.: force 20.5% Step Time Lambda 127540000 2550800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91182e+03 1.18556e+04 2.78701e+01 7.10704e+01 -8.96767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34320e+04 -1.48208e+04 -1.23063e+05 3.07732e+04 -9.22900e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 3.35452e+01 1.90744e-04 DD step 127544999 load imb.: force 21.1% Step Time Lambda 127545000 2550900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10335e+03 1.19411e+04 1.80616e+01 7.43686e+01 -8.94500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39319e+04 -1.49920e+04 -1.23237e+05 3.08594e+04 -9.23776e+04 Temperature Pressure (bar) Constr. rmsd 3.02240e+02 1.29988e+01 1.96208e-04 DD step 127549999 load imb.: force 22.6% Step Time Lambda 127550000 2551000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01167e+03 1.19664e+04 1.08573e+01 5.74895e+01 -8.90508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.50157e+04 -1.23024e+05 3.03771e+04 -9.26466e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 -2.41118e+01 1.97508e-04 DD step 127554999 load imb.: force 21.6% Step Time Lambda 127555000 2551100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29123e+03 1.19792e+04 1.62845e+01 6.76431e+01 -8.89546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46398e+04 -1.51891e+04 -1.23429e+05 3.06098e+04 -9.28195e+04 Temperature Pressure (bar) Constr. rmsd 2.99796e+02 3.58235e+00 1.95866e-04 DD step 127559999 load imb.: force 23.8% Step Time Lambda 127560000 2551200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92785e+03 1.19321e+04 2.12889e+01 5.89390e+01 -8.96638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39645e+04 -1.49124e+04 -1.23600e+05 3.10429e+04 -9.25575e+04 Temperature Pressure (bar) Constr. rmsd 3.04037e+02 -4.28518e+01 2.05226e-04 DD step 127564999 load imb.: force 24.6% Step Time Lambda 127565000 2551300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05366e+03 1.18578e+04 1.70278e+01 5.42124e+01 -8.90028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38010e+04 -1.50097e+04 -1.22831e+05 3.08615e+04 -9.19693e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -2.58194e+01 2.01190e-04 DD step 127569999 load imb.: force 20.7% Step Time Lambda 127570000 2551400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13502e+03 1.18711e+04 1.73257e+01 6.91356e+01 -8.97216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36627e+04 -1.50950e+04 -1.23387e+05 3.08430e+04 -9.25437e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 -6.36975e+01 1.99535e-04 DD step 127574999 load imb.: force 21.9% Step Time Lambda 127575000 2551500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06316e+03 1.19783e+04 1.11100e+01 4.97125e+01 -8.94771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41276e+04 -1.51225e+04 -1.23625e+05 3.09379e+04 -9.26870e+04 Temperature Pressure (bar) Constr. rmsd 3.03009e+02 4.89759e+01 2.07683e-04 DD step 127579999 load imb.: force 22.0% Step Time Lambda 127580000 2551600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15100e+03 1.18078e+04 1.54307e+01 9.20905e+01 -8.90426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38654e+04 -1.50873e+04 -1.22929e+05 3.07645e+04 -9.21644e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 6.08689e+01 2.00122e-04 DD step 127584999 load imb.: force 22.2% Step Time Lambda 127585000 2551700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03573e+03 1.20026e+04 2.59572e+01 5.67918e+01 -8.96206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38510e+04 -1.51123e+04 -1.23463e+05 3.08274e+04 -9.26354e+04 Temperature Pressure (bar) Constr. rmsd 3.01927e+02 -6.19658e+01 2.01274e-04 DD step 127589999 load imb.: force 20.8% Step Time Lambda 127590000 2551800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10180e+03 1.18850e+04 1.30541e+01 5.73039e+01 -8.94996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37612e+04 -1.51253e+04 -1.23329e+05 3.06481e+04 -9.26808e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 -9.47865e+01 2.04859e-04 DD step 127594999 load imb.: force 27.9% Step Time Lambda 127595000 2551900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11076e+03 1.19554e+04 1.00929e+01 6.15148e+01 -8.89889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40411e+04 -1.51480e+04 -1.23040e+05 3.06897e+04 -9.23506e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -4.64683e+01 1.95192e-04 DD step 127599999 load imb.: force 21.9% Step Time Lambda 127600000 2552000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04302e+03 1.19800e+04 1.99993e+01 4.94319e+01 -8.91345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43107e+04 -1.50973e+04 -1.23450e+05 3.07138e+04 -9.27363e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 7.66629e+01 1.96325e-04 DD step 127604999 load imb.: force 28.6% Step Time Lambda 127605000 2552100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04079e+03 1.19946e+04 2.89380e+01 6.84212e+01 -8.96948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43243e+04 -1.50383e+04 -1.23925e+05 3.04544e+04 -9.34703e+04 Temperature Pressure (bar) Constr. rmsd 2.98273e+02 1.63031e+01 1.92385e-04 DD step 127609999 load imb.: force 23.1% Step Time Lambda 127610000 2552200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03331e+03 1.20067e+04 1.01322e+01 4.91233e+01 -8.91166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39234e+04 -1.50042e+04 -1.22945e+05 3.04729e+04 -9.24720e+04 Temperature Pressure (bar) Constr. rmsd 2.98454e+02 -2.32863e+01 1.96586e-04 DD step 127614999 load imb.: force 26.1% Step Time Lambda 127615000 2552300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09742e+03 1.20443e+04 1.94263e+01 4.70396e+01 -8.93152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40982e+04 -1.51932e+04 -1.23398e+05 3.06370e+04 -9.27613e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -3.57472e+01 2.01978e-04 DD step 127619999 load imb.: force 25.0% Step Time Lambda 127620000 2552400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09123e+03 1.17200e+04 2.09483e+01 6.80716e+01 -8.90494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41649e+04 -1.49893e+04 -1.23303e+05 3.02677e+04 -9.30358e+04 Temperature Pressure (bar) Constr. rmsd 2.96445e+02 7.93623e+00 1.93464e-04 DD step 127624999 load imb.: force 22.1% Step Time Lambda 127625000 2552500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96066e+03 1.18991e+04 1.67169e+01 4.16434e+01 -8.96082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37077e+04 -1.50977e+04 -1.23496e+05 3.14425e+04 -9.20530e+04 Temperature Pressure (bar) Constr. rmsd 3.07951e+02 7.43815e+01 2.02453e-04 DD step 127629999 load imb.: force 25.1% Step Time Lambda 127630000 2552600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87977e+03 1.20411e+04 1.25714e+01 5.60811e+01 -8.93325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35531e+04 -1.49662e+04 -1.22862e+05 3.05274e+04 -9.23349e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 -4.76689e+01 2.02527e-04 DD step 127634999 load imb.: force 20.1% Step Time Lambda 127635000 2552700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97606e+03 1.18495e+04 1.19700e+01 4.43670e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40281e+04 -1.51581e+04 -1.23470e+05 3.09403e+04 -9.25302e+04 Temperature Pressure (bar) Constr. rmsd 3.03032e+02 -3.73363e+01 1.95350e-04 DD step 127639999 load imb.: force 23.6% Step Time Lambda 127640000 2552800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03549e+03 1.19962e+04 1.47171e+01 5.25232e+01 -8.95763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42322e+04 -1.50844e+04 -1.23794e+05 3.06815e+04 -9.31124e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 8.48047e+01 2.02888e-04 DD step 127644999 load imb.: force 25.7% Step Time Lambda 127645000 2552900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07548e+03 1.19792e+04 1.31861e+01 5.50672e+01 -8.92361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44028e+04 -1.51498e+04 -1.23666e+05 3.03929e+04 -9.32730e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 -2.67306e+01 1.99688e-04 DD step 127649999 load imb.: force 26.3% Step Time Lambda 127650000 2553000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80001e+03 1.18848e+04 1.54902e+01 5.92192e+01 -8.92629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39617e+04 -1.48523e+04 -1.23317e+05 3.07898e+04 -9.25275e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 2.62919e+00 1.94708e-04 DD step 127654999 load imb.: force 23.1% Step Time Lambda 127655000 2553100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17261e+03 1.19960e+04 1.58284e+01 6.82013e+01 -8.97357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41920e+04 -1.50697e+04 -1.23745e+05 3.08772e+04 -9.28675e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 -3.71638e+01 1.87855e-04 DD step 127659999 load imb.: force 21.7% Step Time Lambda 127660000 2553200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10550e+03 1.19101e+04 1.17901e+01 4.89275e+01 -8.90059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34481e+04 -1.49977e+04 -1.22375e+05 3.09672e+04 -9.14081e+04 Temperature Pressure (bar) Constr. rmsd 3.03297e+02 -6.55677e+01 2.01218e-04 DD step 127664999 load imb.: force 21.8% Step Time Lambda 127665000 2553300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05360e+03 1.19609e+04 1.65698e+01 4.45455e+01 -9.01610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42059e+04 -1.50201e+04 -1.24311e+05 3.05847e+04 -9.37266e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -5.31975e+01 1.91885e-04 DD step 127669999 load imb.: force 27.9% Step Time Lambda 127670000 2553400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18752e+03 1.17749e+04 2.00551e+01 5.52247e+01 -8.92139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41096e+04 -1.50018e+04 -1.23288e+05 3.11140e+04 -9.21736e+04 Temperature Pressure (bar) Constr. rmsd 3.04734e+02 -1.09609e+01 1.98906e-04 DD step 127674999 load imb.: force 25.4% Step Time Lambda 127675000 2553500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96057e+03 1.18438e+04 4.85520e+00 6.98358e+01 -8.95020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35483e+04 -1.49298e+04 -1.23101e+05 3.08681e+04 -9.22329e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 -1.68718e+01 1.95783e-04 DD step 127679999 load imb.: force 20.7% Step Time Lambda 127680000 2553600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10288e+03 1.18716e+04 1.69976e+01 3.94941e+01 -8.90854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43040e+04 -1.50629e+04 -1.23421e+05 3.03769e+04 -9.30444e+04 Temperature Pressure (bar) Constr. rmsd 2.97515e+02 -7.25363e+01 1.90383e-04 DD step 127684999 load imb.: force 22.4% Step Time Lambda 127685000 2553700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05794e+03 1.18459e+04 3.08110e+01 6.95058e+01 -8.85300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37063e+04 -1.49761e+04 -1.22208e+05 3.05479e+04 -9.16603e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 6.91976e+01 1.90391e-04 DD step 127689999 load imb.: force 25.5% Step Time Lambda 127690000 2553800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11958e+03 1.20432e+04 2.67671e+01 6.46689e+01 -8.93379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39136e+04 -1.51667e+04 -1.23164e+05 3.09787e+04 -9.21852e+04 Temperature Pressure (bar) Constr. rmsd 3.03409e+02 -1.06055e+02 2.14276e-04 DD step 127694999 load imb.: force 24.6% Step Time Lambda 127695000 2553900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10958e+03 1.20122e+04 1.33648e+01 5.86530e+01 -8.92398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37349e+04 -1.51223e+04 -1.22903e+05 3.05433e+04 -9.23600e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 -2.30669e+01 1.93774e-04 DD step 127699999 load imb.: force 21.3% Step Time Lambda 127700000 2554000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15149e+03 1.19444e+04 1.28131e+01 5.97262e+01 -8.92801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36935e+04 -1.50511e+04 -1.22856e+05 3.06708e+04 -9.21856e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -1.12176e+02 2.00533e-04 DD step 127704999 load imb.: force 23.1% Step Time Lambda 127705000 2554100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97424e+03 1.18568e+04 2.52485e+01 4.37266e+01 -8.92306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36835e+04 -1.49296e+04 -1.22944e+05 3.05942e+04 -9.23495e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 -7.31157e+01 1.82987e-04 DD step 127709999 load imb.: force 21.2% Step Time Lambda 127710000 2554200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88645e+03 1.16674e+04 2.20327e+01 9.52284e+01 -8.96486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35639e+04 -1.48234e+04 -1.23365e+05 3.07391e+04 -9.26257e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 3.29144e+00 2.01676e-04 DD step 127714999 load imb.: force 24.2% Step Time Lambda 127715000 2554300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11360e+03 1.18121e+04 2.24123e+01 6.30199e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33229e+04 -1.50403e+04 -1.22674e+05 3.09950e+04 -9.16789e+04 Temperature Pressure (bar) Constr. rmsd 3.03568e+02 4.07117e+01 2.01321e-04 DD step 127719999 load imb.: force 24.1% Step Time Lambda 127720000 2554400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99359e+03 1.18345e+04 3.66750e+01 4.75264e+01 -8.95853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37528e+04 -1.49591e+04 -1.23385e+05 3.10523e+04 -9.23326e+04 Temperature Pressure (bar) Constr. rmsd 3.04130e+02 3.05696e+01 2.01011e-04 DD step 127724999 load imb.: force 22.6% Step Time Lambda 127725000 2554500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21317e+03 1.20835e+04 1.47785e+01 6.43008e+01 -8.91954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47616e+04 -1.51653e+04 -1.23747e+05 3.07137e+04 -9.30330e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 1.14582e+01 1.97349e-04 DD step 127729999 load imb.: force 22.1% Step Time Lambda 127730000 2554600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10712e+03 1.17767e+04 1.49583e+01 5.51757e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36081e+04 -1.51151e+04 -1.23111e+05 3.08562e+04 -9.22548e+04 Temperature Pressure (bar) Constr. rmsd 3.02209e+02 -4.43270e+01 1.97041e-04 DD step 127734999 load imb.: force 20.8% Step Time Lambda 127735000 2554700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10350e+03 1.18061e+04 2.22124e+01 5.67878e+01 -8.90782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43156e+04 -1.50793e+04 -1.23485e+05 3.11438e+04 -9.23408e+04 Temperature Pressure (bar) Constr. rmsd 3.05026e+02 3.72214e+01 1.97235e-04 DD step 127739999 load imb.: force 21.6% Step Time Lambda 127740000 2554800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08584e+03 1.18852e+04 1.12226e+01 5.74761e+01 -8.93547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40219e+04 -1.50412e+04 -1.23378e+05 3.07441e+04 -9.26340e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 9.26341e+01 1.95487e-04 DD step 127744999 load imb.: force 24.2% Step Time Lambda 127745000 2554900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95452e+03 1.18983e+04 2.17124e+01 5.21611e+01 -8.94910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44502e+04 -1.50819e+04 -1.24096e+05 3.05657e+04 -9.35307e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 7.94464e+01 1.88638e-04 DD step 127749999 load imb.: force 20.2% Step Time Lambda 127750000 2555000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08199e+03 1.17881e+04 1.86396e+01 5.49981e+01 -8.92241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32372e+04 -1.49100e+04 -1.22428e+05 3.06607e+04 -9.17668e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 -1.70649e+01 1.89223e-04 DD step 127754999 load imb.: force 25.6% Step Time Lambda 127755000 2555100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94505e+03 1.19109e+04 2.17281e+01 5.82181e+01 -8.92369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43970e+04 -1.48953e+04 -1.23593e+05 3.08007e+04 -9.27926e+04 Temperature Pressure (bar) Constr. rmsd 3.01665e+02 5.37783e+01 1.85440e-04 DD step 127759999 load imb.: force 23.5% Step Time Lambda 127760000 2555200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91696e+03 1.18772e+04 1.96961e+01 4.79685e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35213e+04 -1.49622e+04 -1.22940e+05 3.06408e+04 -9.22993e+04 Temperature Pressure (bar) Constr. rmsd 3.00100e+02 2.05044e+01 1.88722e-04 DD step 127764999 load imb.: force 24.6% Step Time Lambda 127765000 2555300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99388e+03 1.18208e+04 1.92614e+01 6.64910e+01 -8.87582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.51306e+04 -1.22922e+05 3.11148e+04 -9.18067e+04 Temperature Pressure (bar) Constr. rmsd 3.04742e+02 3.79674e+01 1.95306e-04 DD step 127769999 load imb.: force 22.4% Step Time Lambda 127770000 2555400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78269e+03 1.16911e+04 2.97406e+01 4.84344e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28836e+04 -1.48796e+04 -1.22467e+05 3.11865e+04 -9.12800e+04 Temperature Pressure (bar) Constr. rmsd 3.05444e+02 -1.13807e+02 1.98480e-04 DD step 127774999 load imb.: force 27.1% Step Time Lambda 127775000 2555500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95656e+03 1.18033e+04 3.05276e+01 4.49185e+01 -8.91027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36781e+04 -1.49757e+04 -1.22921e+05 3.09976e+04 -9.19236e+04 Temperature Pressure (bar) Constr. rmsd 3.03594e+02 1.02304e+02 1.91198e-04 DD step 127779999 load imb.: force 22.4% Step Time Lambda 127780000 2555600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89501e+03 1.20356e+04 2.27115e+01 6.23106e+01 -8.85821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45230e+04 -1.50269e+04 -1.23116e+05 3.05211e+04 -9.25952e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -1.12588e+01 1.92183e-04 DD step 127784999 load imb.: force 25.4% Step Time Lambda 127785000 2555700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93338e+03 1.19368e+04 1.64689e+01 5.57890e+01 -8.91488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37243e+04 -1.49269e+04 -1.22858e+05 3.04842e+04 -9.23734e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 -5.07787e+01 2.22978e-04 DD step 127789999 load imb.: force 23.6% Step Time Lambda 127790000 2555800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97132e+03 1.18839e+04 2.16740e+01 5.37307e+01 -8.95565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39257e+04 -1.49322e+04 -1.23484e+05 3.06107e+04 -9.28730e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 -4.49784e+01 1.92609e-04 DD step 127794999 load imb.: force 27.2% Step Time Lambda 127795000 2555900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23688e+03 1.18266e+04 2.58636e+01 5.26340e+01 -8.90474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34696e+04 -1.49410e+04 -1.22316e+05 3.04593e+04 -9.18567e+04 Temperature Pressure (bar) Constr. rmsd 2.98321e+02 5.21712e+01 2.00128e-04 Writing checkpoint, step 127797990 at Sat Apr 4 23:09:02 2015 DD step 127799999 load imb.: force 24.2% Step Time Lambda 127800000 2556000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94376e+03 1.18973e+04 1.70596e+01 4.54628e+01 -8.92540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36972e+04 -1.48850e+04 -1.22933e+05 3.04946e+04 -9.24380e+04 Temperature Pressure (bar) Constr. rmsd 2.98667e+02 -6.11216e+00 1.97381e-04 DD step 127804999 load imb.: force 23.1% Step Time Lambda 127805000 2556100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10388e+03 1.17809e+04 1.37909e+01 5.29018e+01 -8.93879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33080e+04 -1.49313e+04 -1.22676e+05 3.06382e+04 -9.20376e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 -1.18108e+02 2.07295e-04 DD step 127809999 load imb.: force 22.4% Step Time Lambda 127810000 2556200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33104e+03 1.18906e+04 3.33888e+01 4.21009e+01 -8.84991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39091e+04 -1.50744e+04 -1.22185e+05 3.07194e+04 -9.14660e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 -2.32409e+01 1.94835e-04 DD step 127814999 load imb.: force 20.2% Step Time Lambda 127815000 2556300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81823e+03 1.19662e+04 2.82951e+01 5.76619e+01 -8.91662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40743e+04 -1.50250e+04 -1.23395e+05 3.07204e+04 -9.26748e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 -5.87154e+01 1.95523e-04 DD step 127819999 load imb.: force 21.2% Step Time Lambda 127820000 2556400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93631e+03 1.17716e+04 1.92358e+01 6.40511e+01 -8.94278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38618e+04 -1.48182e+04 -1.23317e+05 3.01086e+04 -9.32081e+04 Temperature Pressure (bar) Constr. rmsd 2.94887e+02 -5.29146e+01 2.04853e-04 DD step 127824999 load imb.: force 27.6% Step Time Lambda 127825000 2556500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94043e+03 1.19906e+04 1.44736e+01 4.57004e+01 -8.96481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43081e+04 -1.50194e+04 -1.23984e+05 3.07448e+04 -9.32396e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 -7.37241e+01 1.91247e-04 DD step 127829999 load imb.: force 21.8% Step Time Lambda 127830000 2556600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80922e+03 1.19600e+04 1.42169e+01 8.21649e+01 -8.97422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42244e+04 -1.50680e+04 -1.24169e+05 3.10580e+04 -9.31110e+04 Temperature Pressure (bar) Constr. rmsd 3.04185e+02 -7.23736e+01 2.01678e-04 DD step 127834999 load imb.: force 23.3% Step Time Lambda 127835000 2556700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05611e+03 1.18214e+04 1.61688e+01 8.63355e+01 -8.99424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38150e+04 -1.51011e+04 -1.23878e+05 3.06952e+04 -9.31833e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 -6.63792e+01 1.97398e-04 DD step 127839999 load imb.: force 23.9% Step Time Lambda 127840000 2556800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37832e+03 1.16749e+04 1.49291e+01 6.29976e+01 -8.93581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38393e+04 -1.50808e+04 -1.23147e+05 3.01780e+04 -9.29690e+04 Temperature Pressure (bar) Constr. rmsd 2.95567e+02 -2.87891e+01 1.86713e-04 DD step 127844999 load imb.: force 24.9% Step Time Lambda 127845000 2556900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19737e+03 1.18653e+04 1.47789e+01 4.70904e+01 -8.97391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40596e+04 -1.50493e+04 -1.23723e+05 3.08981e+04 -9.28254e+04 Temperature Pressure (bar) Constr. rmsd 3.02619e+02 -5.54304e+01 2.06846e-04 DD step 127849999 load imb.: force 23.1% Step Time Lambda 127850000 2557000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06000e+03 1.18466e+04 2.00570e+01 6.98075e+01 -8.92066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39008e+04 -1.50630e+04 -1.23174e+05 3.07542e+04 -9.24198e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 5.60997e+01 2.04051e-04 DD step 127854999 load imb.: force 30.1% Step Time Lambda 127855000 2557100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92639e+03 1.18040e+04 2.65079e+01 6.28159e+01 -8.88603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40947e+04 -1.49401e+04 -1.23075e+05 3.02637e+04 -9.28116e+04 Temperature Pressure (bar) Constr. rmsd 2.96406e+02 -2.64999e+01 2.00249e-04 DD step 127859999 load imb.: force 20.6% Step Time Lambda 127860000 2557200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95967e+03 1.17911e+04 1.61890e+01 3.76009e+01 -8.90538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37324e+04 -1.49705e+04 -1.22952e+05 3.07424e+04 -9.22099e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 -1.23090e+01 1.89504e-04 DD step 127864999 load imb.: force 26.0% Step Time Lambda 127865000 2557300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99092e+03 1.22404e+04 1.32613e+01 7.75920e+01 -8.96810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44420e+04 -1.51878e+04 -1.23989e+05 3.07485e+04 -9.32401e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 2.75743e+01 2.04376e-04 DD step 127869999 load imb.: force 21.6% Step Time Lambda 127870000 2557400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17369e+03 1.20022e+04 5.80719e+00 5.43772e+01 -8.88259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48085e+04 -1.52098e+04 -1.23608e+05 3.06827e+04 -9.29254e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 6.77904e+01 1.95992e-04 DD step 127874999 load imb.: force 21.4% Step Time Lambda 127875000 2557500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24661e+03 1.16675e+04 9.91166e+00 5.91589e+01 -8.88697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36915e+04 -1.49273e+04 -1.22505e+05 3.01820e+04 -9.23233e+04 Temperature Pressure (bar) Constr. rmsd 2.95606e+02 -4.75423e+00 1.96017e-04 DD step 127879999 load imb.: force 23.2% Step Time Lambda 127880000 2557600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05559e+03 1.19631e+04 2.36038e+01 5.47887e+01 -8.92456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37862e+04 -1.51076e+04 -1.23042e+05 3.07866e+04 -9.22557e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -6.71573e+01 1.91365e-04 DD step 127884999 load imb.: force 21.0% Step Time Lambda 127885000 2557700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97809e+03 1.18200e+04 1.24027e+01 5.52812e+01 -8.95964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29944e+04 -1.49652e+04 -1.22690e+05 3.07280e+04 -9.19622e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 -4.19633e+01 1.95350e-04 DD step 127889999 load imb.: force 21.9% Step Time Lambda 127890000 2557800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04805e+03 1.20244e+04 3.28358e+01 5.63980e+01 -8.91768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.50812e+04 -1.23285e+05 3.08138e+04 -9.24715e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -6.06384e+01 2.04478e-04 DD step 127894999 load imb.: force 19.5% Step Time Lambda 127895000 2557900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02496e+03 1.17859e+04 1.92239e+01 4.58624e+01 -8.91850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41214e+04 -1.50096e+04 -1.23440e+05 3.12651e+04 -9.21749e+04 Temperature Pressure (bar) Constr. rmsd 3.06214e+02 -1.08911e+01 2.07013e-04 DD step 127899999 load imb.: force 25.9% Step Time Lambda 127900000 2558000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92587e+03 1.19934e+04 9.23960e+00 8.16668e+01 -8.92449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42656e+04 -1.50563e+04 -1.23557e+05 3.05324e+04 -9.30242e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 -9.67960e+00 1.88013e-04 DD step 127904999 load imb.: force 21.4% Step Time Lambda 127905000 2558100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89493e+03 1.17815e+04 1.94273e+01 6.47022e+01 -8.93741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36855e+04 -1.50543e+04 -1.23353e+05 3.09589e+04 -9.23945e+04 Temperature Pressure (bar) Constr. rmsd 3.03215e+02 -2.53252e+01 1.98794e-04 DD step 127909999 load imb.: force 21.4% Step Time Lambda 127910000 2558200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91397e+03 1.19291e+04 1.25838e+01 8.61052e+01 -8.90345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41735e+04 -1.49624e+04 -1.23229e+05 3.06525e+04 -9.25761e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 6.48546e+00 1.85324e-04 DD step 127914999 load imb.: force 22.5% Step Time Lambda 127915000 2558300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00547e+03 1.17978e+04 1.45905e+01 8.50525e+01 -8.93465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38948e+04 -1.50549e+04 -1.23393e+05 3.06045e+04 -9.27887e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 6.56863e+01 1.98556e-04 DD step 127919999 load imb.: force 22.8% Step Time Lambda 127920000 2558400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18442e+03 1.19916e+04 1.94639e+01 4.83787e+01 -8.95499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44293e+04 -1.51333e+04 -1.23869e+05 3.08319e+04 -9.30367e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 -7.15092e+00 1.97758e-04 DD step 127924999 load imb.: force 20.8% Step Time Lambda 127925000 2558500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04213e+03 1.19143e+04 2.43103e+01 8.82387e+01 -8.90761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39118e+04 -1.50013e+04 -1.22920e+05 3.04008e+04 -9.25194e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 7.83696e+01 1.93833e-04 DD step 127929999 load imb.: force 23.3% Step Time Lambda 127930000 2558600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18717e+03 1.17754e+04 1.79511e+01 5.12440e+01 -8.96604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.51604e+04 -1.23846e+05 3.02275e+04 -9.36186e+04 Temperature Pressure (bar) Constr. rmsd 2.96051e+02 6.53504e+01 1.89285e-04 DD step 127934999 load imb.: force 22.9% Step Time Lambda 127935000 2558700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32423e+03 1.19100e+04 1.15042e+01 6.85341e+01 -8.94163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.50612e+04 -1.23221e+05 3.02701e+04 -9.29509e+04 Temperature Pressure (bar) Constr. rmsd 2.96469e+02 -2.06858e+01 2.00697e-04 DD step 127939999 load imb.: force 22.0% Step Time Lambda 127940000 2558800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97777e+03 1.17912e+04 1.63922e+01 5.90133e+01 -8.91089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37133e+04 -1.50049e+04 -1.22983e+05 3.03164e+04 -9.26664e+04 Temperature Pressure (bar) Constr. rmsd 2.96922e+02 -7.52561e+01 2.01671e-04 DD step 127944999 load imb.: force 23.2% Step Time Lambda 127945000 2558900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95234e+03 1.19768e+04 1.59869e+01 4.12213e+01 -8.96685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43949e+04 -1.50000e+04 -1.24077e+05 3.03684e+04 -9.37086e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 -2.86153e+01 2.10149e-04 DD step 127949999 load imb.: force 24.8% Step Time Lambda 127950000 2559000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95513e+03 1.18369e+04 1.99116e+01 5.92813e+01 -8.95450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43202e+04 -1.49862e+04 -1.23980e+05 3.04492e+04 -9.35310e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 2.47422e+01 1.94934e-04 DD step 127954999 load imb.: force 23.8% Step Time Lambda 127955000 2559100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20549e+03 1.19850e+04 1.84366e+01 5.62031e+01 -8.93873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42575e+04 -1.52297e+04 -1.23609e+05 3.08204e+04 -9.27890e+04 Temperature Pressure (bar) Constr. rmsd 3.01858e+02 -7.17123e+00 1.89900e-04 DD step 127959999 load imb.: force 21.1% Step Time Lambda 127960000 2559200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94497e+03 1.20027e+04 1.98717e+01 5.05295e+01 -8.96501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40730e+04 -1.49953e+04 -1.23700e+05 3.01312e+04 -9.35692e+04 Temperature Pressure (bar) Constr. rmsd 2.95108e+02 -5.93474e+01 1.95138e-04 DD step 127964999 load imb.: force 20.4% Step Time Lambda 127965000 2559300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02998e+03 1.20091e+04 2.14927e+01 7.13510e+01 -8.92696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39776e+04 -1.50317e+04 -1.23147e+05 3.01008e+04 -9.30462e+04 Temperature Pressure (bar) Constr. rmsd 2.94810e+02 -1.10170e+01 1.94292e-04 DD step 127969999 load imb.: force 24.3% Step Time Lambda 127970000 2559400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18602e+03 1.17615e+04 1.95079e+01 8.26460e+01 -8.92110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38406e+04 -1.50630e+04 -1.23065e+05 3.07021e+04 -9.23629e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 1.33426e+02 2.04263e-04 DD step 127974999 load imb.: force 24.3% Step Time Lambda 127975000 2559500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29295e+03 1.18432e+04 1.88270e+01 6.57297e+01 -8.90542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41360e+04 -1.49725e+04 -1.22942e+05 3.08721e+04 -9.20698e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 -5.03563e+01 1.91938e-04 DD step 127979999 load imb.: force 24.6% Step Time Lambda 127980000 2559600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04256e+03 1.19719e+04 1.80879e+01 5.72736e+01 -8.91261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45467e+04 -1.50224e+04 -1.23605e+05 3.04502e+04 -9.31551e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 1.04773e+01 1.95658e-04 DD step 127984999 load imb.: force 24.6% Step Time Lambda 127985000 2559700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99424e+03 1.20095e+04 7.71567e+00 6.97659e+01 -8.86923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44118e+04 -1.50407e+04 -1.23064e+05 3.07350e+04 -9.23287e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -1.48215e+01 1.93567e-04 DD step 127989999 load imb.: force 23.7% Step Time Lambda 127990000 2559800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95434e+03 1.17848e+04 1.67350e+01 5.64855e+01 -8.91312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31210e+04 -1.48986e+04 -1.22338e+05 3.03509e+04 -9.19875e+04 Temperature Pressure (bar) Constr. rmsd 2.97260e+02 -8.86759e+00 1.99656e-04 DD step 127994999 load imb.: force 21.9% Step Time Lambda 127995000 2559900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25839e+03 1.20003e+04 2.28825e+01 5.76278e+01 -8.95021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42406e+04 -1.53085e+04 -1.23712e+05 3.09851e+04 -9.27268e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 -1.31456e+01 2.07003e-04 DD step 127999999 load imb.: force 23.4% Step Time Lambda 128000000 2560000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91518e+03 1.19636e+04 1.56294e+01 5.98731e+01 -8.88721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44947e+04 -1.50868e+04 -1.23499e+05 3.09547e+04 -9.25447e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 6.54997e+01 2.07839e-04 DD step 128004999 load imb.: force 26.8% Step Time Lambda 128005000 2560100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01288e+03 1.19103e+04 2.83999e+01 9.05170e+01 -8.92220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37418e+04 -1.50191e+04 -1.22941e+05 3.11842e+04 -9.17565e+04 Temperature Pressure (bar) Constr. rmsd 3.05421e+02 2.52047e+01 2.07100e-04 DD step 128009999 load imb.: force 22.2% Step Time Lambda 128010000 2560200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03629e+03 1.16434e+04 2.49277e+01 4.61998e+01 -8.87355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40933e+04 -1.48717e+04 -1.22950e+05 3.15185e+04 -9.14311e+04 Temperature Pressure (bar) Constr. rmsd 3.08696e+02 9.44164e+00 2.04201e-04 DD step 128014999 load imb.: force 22.0% Step Time Lambda 128015000 2560300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24428e+03 1.23149e+04 3.06378e+01 5.75182e+01 -8.93693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43962e+04 -1.51878e+04 -1.23306e+05 3.09677e+04 -9.23383e+04 Temperature Pressure (bar) Constr. rmsd 3.03301e+02 -7.68143e+01 1.95056e-04 DD step 128019999 load imb.: force 24.9% Step Time Lambda 128020000 2560400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09076e+03 1.17393e+04 2.37947e+01 4.46751e+01 -8.89005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37694e+04 -1.49935e+04 -1.22765e+05 3.04255e+04 -9.23393e+04 Temperature Pressure (bar) Constr. rmsd 2.97991e+02 -2.20720e+00 1.88067e-04 DD step 128024999 load imb.: force 27.0% Step Time Lambda 128025000 2560500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25621e+03 1.18271e+04 9.38957e+00 6.97298e+01 -8.97902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39935e+04 -1.50734e+04 -1.23695e+05 3.05730e+04 -9.31216e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 5.44593e+01 1.95501e-04 DD step 128029999 load imb.: force 23.3% Step Time Lambda 128030000 2560600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10835e+03 1.17623e+04 2.25784e+01 5.50459e+01 -8.96126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37654e+04 -1.50489e+04 -1.23479e+05 3.09010e+04 -9.25776e+04 Temperature Pressure (bar) Constr. rmsd 3.02647e+02 1.18732e+01 1.90532e-04 DD step 128034999 load imb.: force 20.8% Step Time Lambda 128035000 2560700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95326e+03 1.18613e+04 1.52471e+01 5.24275e+01 -8.95522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35752e+04 -1.48531e+04 -1.23098e+05 3.02578e+04 -9.28406e+04 Temperature Pressure (bar) Constr. rmsd 2.96348e+02 8.55172e+01 1.92117e-04 DD step 128039999 load imb.: force 23.1% Step Time Lambda 128040000 2560800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92998e+03 1.19981e+04 2.72038e+01 6.18787e+01 -8.92977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40624e+04 -1.51260e+04 -1.23469e+05 3.10586e+04 -9.24103e+04 Temperature Pressure (bar) Constr. rmsd 3.04191e+02 -2.69021e+01 2.04838e-04 DD step 128044999 load imb.: force 23.5% Step Time Lambda 128045000 2560900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31700e+03 1.18129e+04 1.46057e+01 4.75688e+01 -8.91786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37164e+04 -1.49160e+04 -1.22619e+05 3.02855e+04 -9.23333e+04 Temperature Pressure (bar) Constr. rmsd 2.96620e+02 7.62517e+00 1.91631e-04 DD step 128049999 load imb.: force 24.1% Step Time Lambda 128050000 2561000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03161e+03 1.19444e+04 1.16429e+01 4.36336e+01 -8.93611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36948e+04 -1.50664e+04 -1.23091e+05 3.06229e+04 -9.24680e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 -7.17837e+00 1.93656e-04 DD step 128054999 load imb.: force 20.8% Step Time Lambda 128055000 2561100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97580e+03 1.19472e+04 3.08596e+01 5.40745e+01 -8.90589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40523e+04 -1.50412e+04 -1.23144e+05 3.02813e+04 -9.28631e+04 Temperature Pressure (bar) Constr. rmsd 2.96579e+02 -2.15838e+01 2.00747e-04 DD step 128059999 load imb.: force 23.0% Step Time Lambda 128060000 2561200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87018e+03 1.18626e+04 2.26955e+01 6.58649e+01 -8.92255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43806e+04 -1.50027e+04 -1.23787e+05 3.07028e+04 -9.30846e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -8.53156e+01 1.99347e-04 DD step 128064999 load imb.: force 23.6% Step Time Lambda 128065000 2561300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25634e+03 1.16518e+04 1.73016e+01 5.44486e+01 -8.91394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39318e+04 -1.49484e+04 -1.23040e+05 3.04008e+04 -9.26389e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 1.13741e+02 1.97871e-04 DD step 128069999 load imb.: force 23.8% Step Time Lambda 128070000 2561400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98175e+03 1.17471e+04 2.06803e+01 5.24713e+01 -8.92251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35330e+04 -1.49535e+04 -1.22910e+05 3.02336e+04 -9.26761e+04 Temperature Pressure (bar) Constr. rmsd 2.96111e+02 -1.09080e+02 1.93712e-04 DD step 128074999 load imb.: force 19.9% Step Time Lambda 128075000 2561500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06062e+03 1.20255e+04 3.24883e+01 5.44510e+01 -8.97125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41969e+04 -1.50685e+04 -1.23805e+05 3.05302e+04 -9.32748e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 7.25765e+01 1.99633e-04 DD step 128079999 load imb.: force 21.3% Step Time Lambda 128080000 2561600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98039e+03 1.17299e+04 1.14231e+01 4.03763e+01 -8.95663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32876e+04 -1.49328e+04 -1.23025e+05 3.05444e+04 -9.24802e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 -3.11972e+01 1.96119e-04 DD step 128084999 load imb.: force 22.0% Step Time Lambda 128085000 2561700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03919e+03 1.17611e+04 1.16588e+01 6.41588e+01 -8.95439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39154e+04 -1.49248e+04 -1.23508e+05 3.04106e+04 -9.30973e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 2.63085e+01 1.95417e-04 DD step 128089999 load imb.: force 24.3% Step Time Lambda 128090000 2561800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15627e+03 1.18512e+04 1.00528e+01 5.57810e+01 -8.97482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42904e+04 -1.50251e+04 -1.23990e+05 3.09792e+04 -9.30112e+04 Temperature Pressure (bar) Constr. rmsd 3.03413e+02 7.02941e+01 2.12510e-04 DD step 128094999 load imb.: force 25.1% Step Time Lambda 128095000 2561900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02057e+03 1.20940e+04 1.87626e+01 7.78806e+01 -8.97396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42649e+04 -1.50266e+04 -1.23820e+05 3.08970e+04 -9.29229e+04 Temperature Pressure (bar) Constr. rmsd 3.02609e+02 6.50869e+01 1.94510e-04 DD step 128099999 load imb.: force 20.5% Step Time Lambda 128100000 2562000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14671e+03 1.17889e+04 1.18728e+01 6.56309e+01 -8.95979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44576e+04 -1.50197e+04 -1.24062e+05 3.06383e+04 -9.34237e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 1.07044e+01 1.92303e-04 DD step 128104999 load imb.: force 24.0% Step Time Lambda 128105000 2562100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12614e+03 1.18408e+04 1.60177e+01 4.39014e+01 -8.94926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32292e+04 -1.50015e+04 -1.22696e+05 3.09370e+04 -9.17595e+04 Temperature Pressure (bar) Constr. rmsd 3.03000e+02 -1.55853e+01 2.07624e-04 DD step 128109999 load imb.: force 20.5% Step Time Lambda 128110000 2562200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23643e+03 1.18755e+04 1.37977e+01 4.64833e+01 -8.93145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40998e+04 -1.49948e+04 -1.23237e+05 3.07157e+04 -9.25212e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 -1.02749e+02 1.96023e-04 DD step 128114999 load imb.: force 22.1% Step Time Lambda 128115000 2562300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11103e+03 1.20156e+04 2.42660e+01 5.80148e+01 -8.93889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45743e+04 -1.51555e+04 -1.23910e+05 3.06470e+04 -9.32628e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 3.33265e+01 1.91146e-04 DD step 128119999 load imb.: force 23.7% Step Time Lambda 128120000 2562400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12489e+03 1.19486e+04 1.04154e+01 4.87683e+01 -8.92993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41958e+04 -1.50398e+04 -1.23402e+05 3.09753e+04 -9.24268e+04 Temperature Pressure (bar) Constr. rmsd 3.03376e+02 -4.17561e+01 1.95949e-04 DD step 128124999 load imb.: force 23.7% Step Time Lambda 128125000 2562500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15465e+03 1.16059e+04 1.63385e+01 6.35994e+01 -8.95158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34258e+04 -1.47550e+04 -1.22856e+05 3.09154e+04 -9.19408e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 -7.55155e+00 1.97227e-04 DD step 128129999 load imb.: force 23.6% Step Time Lambda 128130000 2562600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12929e+03 1.18158e+04 2.30317e+01 6.15171e+01 -8.93704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34033e+04 -1.50685e+04 -1.22813e+05 3.04444e+04 -9.23681e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 -4.09851e+01 1.98946e-04 DD step 128134999 load imb.: force 22.8% Step Time Lambda 128135000 2562700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18072e+03 1.17599e+04 1.97137e+01 6.15635e+01 -8.95582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34556e+04 -1.50612e+04 -1.23053e+05 3.08076e+04 -9.22456e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 -3.20573e+01 1.87849e-04 DD step 128139999 load imb.: force 26.8% Step Time Lambda 128140000 2562800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17347e+03 1.17845e+04 2.70560e+01 7.95636e+01 -8.90835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40708e+04 -1.50978e+04 -1.23188e+05 3.06025e+04 -9.25850e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 -8.40037e+01 1.83140e-04 DD step 128144999 load imb.: force 25.0% Step Time Lambda 128145000 2562900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12118e+03 1.18859e+04 1.51848e+01 7.72268e+01 -8.91849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37004e+04 -1.49843e+04 -1.22770e+05 3.06013e+04 -9.21689e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 3.20824e+00 2.01648e-04 DD step 128149999 load imb.: force 25.8% Step Time Lambda 128150000 2563000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06817e+03 1.18900e+04 2.31220e+01 6.53936e+01 -8.91595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35799e+04 -1.50401e+04 -1.22733e+05 3.05967e+04 -9.21362e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 4.43492e+01 2.03527e-04 DD step 128154999 load imb.: force 22.5% Step Time Lambda 128155000 2563100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04670e+03 1.20402e+04 2.37625e+01 5.96423e+01 -8.91307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42250e+04 -1.50270e+04 -1.23212e+05 3.12753e+04 -9.19371e+04 Temperature Pressure (bar) Constr. rmsd 3.06314e+02 6.39905e+01 2.01234e-04 DD step 128159999 load imb.: force 23.0% Step Time Lambda 128160000 2563200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18670e+03 1.19741e+04 1.75955e+01 5.72743e+01 -8.92329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41186e+04 -1.50852e+04 -1.23201e+05 3.06040e+04 -9.25970e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 3.70683e+01 2.06600e-04 DD step 128164999 load imb.: force 21.2% Step Time Lambda 128165000 2563300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91107e+03 1.21028e+04 1.44255e+01 4.91393e+01 -8.91538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42306e+04 -1.50976e+04 -1.23405e+05 3.12062e+04 -9.21983e+04 Temperature Pressure (bar) Constr. rmsd 3.05637e+02 -4.43572e+01 2.13548e-04 DD step 128169999 load imb.: force 24.9% Step Time Lambda 128170000 2563400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15087e+03 1.16082e+04 2.14002e+01 2.91688e+01 -8.94777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30659e+04 -1.48821e+04 -1.22616e+05 3.09237e+04 -9.16924e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 -1.51416e+01 1.98164e-04 DD step 128174999 load imb.: force 26.7% Step Time Lambda 128175000 2563500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05165e+03 1.19925e+04 1.49214e+01 6.25783e+01 -8.93190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38312e+04 -1.51097e+04 -1.23138e+05 3.08002e+04 -9.23381e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 -4.62772e+01 1.96904e-04 DD step 128179999 load imb.: force 21.6% Step Time Lambda 128180000 2563600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03778e+03 1.20214e+04 1.64678e+01 5.63604e+01 -8.91425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39234e+04 -1.49328e+04 -1.22867e+05 3.02042e+04 -9.26624e+04 Temperature Pressure (bar) Constr. rmsd 2.95823e+02 -6.61614e+01 1.93387e-04 DD step 128184999 load imb.: force 23.9% Step Time Lambda 128185000 2563700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10321e+03 1.19090e+04 2.84237e+01 5.81201e+01 -8.98276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36171e+04 -1.50367e+04 -1.23383e+05 3.11029e+04 -9.22797e+04 Temperature Pressure (bar) Constr. rmsd 3.04625e+02 -5.26961e+01 1.94228e-04 DD step 128189999 load imb.: force 23.3% Step Time Lambda 128190000 2563800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06644e+03 1.18671e+04 1.65421e+01 5.10505e+01 -8.97329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.50331e+04 -1.24095e+05 3.06917e+04 -9.34031e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 1.14721e+02 1.97031e-04 DD step 128194999 load imb.: force 19.9% Step Time Lambda 128195000 2563900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10602e+03 1.18973e+04 1.46842e+01 4.41820e+01 -8.92722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40431e+04 -1.51275e+04 -1.23381e+05 3.09598e+04 -9.24207e+04 Temperature Pressure (bar) Constr. rmsd 3.03224e+02 9.38054e+00 1.96690e-04 DD step 128199999 load imb.: force 24.4% Step Time Lambda 128200000 2564000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95750e+03 1.19884e+04 8.94538e+00 4.20696e+01 -8.92860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43653e+04 -1.51228e+04 -1.23777e+05 3.11050e+04 -9.26723e+04 Temperature Pressure (bar) Constr. rmsd 3.04645e+02 1.39307e+01 1.94704e-04 DD step 128204999 load imb.: force 24.0% Step Time Lambda 128205000 2564100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17602e+03 1.20344e+04 1.56997e+01 6.60164e+01 -8.90464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41720e+04 -1.52075e+04 -1.23134e+05 3.05802e+04 -9.25535e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 -3.31887e+01 1.89060e-04 DD step 128209999 load imb.: force 20.5% Step Time Lambda 128210000 2564200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97334e+03 1.18721e+04 7.70413e+00 5.17758e+01 -8.85989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39223e+04 -1.50070e+04 -1.22623e+05 3.09391e+04 -9.16842e+04 Temperature Pressure (bar) Constr. rmsd 3.03021e+02 -1.99137e+01 2.11463e-04 DD step 128214999 load imb.: force 23.6% Step Time Lambda 128215000 2564300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98623e+03 1.19484e+04 2.14438e+01 6.92536e+01 -8.91544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39682e+04 -1.51454e+04 -1.23243e+05 3.03575e+04 -9.28852e+04 Temperature Pressure (bar) Constr. rmsd 2.97325e+02 1.15644e+01 1.93401e-04 DD step 128219999 load imb.: force 24.3% Step Time Lambda 128220000 2564400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03358e+03 1.18874e+04 7.93426e+00 6.83437e+01 -8.92416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44361e+04 -1.50277e+04 -1.23708e+05 3.06500e+04 -9.30580e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 2.86477e+01 1.95675e-04 DD step 128224999 load imb.: force 24.1% Step Time Lambda 128225000 2564500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06577e+03 1.17956e+04 3.03998e+01 4.96127e+01 -8.95933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41904e+04 -1.51396e+04 -1.23982e+05 3.05401e+04 -9.34419e+04 Temperature Pressure (bar) Constr. rmsd 2.99113e+02 -5.67225e+01 1.86846e-04 DD step 128229999 load imb.: force 23.4% Step Time Lambda 128230000 2564600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24937e+03 1.19552e+04 1.33194e+01 9.31947e+01 -8.91389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35526e+04 -1.50889e+04 -1.22469e+05 3.07246e+04 -9.17447e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 -4.69333e+01 1.93571e-04 DD step 128234999 load imb.: force 24.3% Step Time Lambda 128235000 2564700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02351e+03 1.19330e+04 8.89625e+00 8.03239e+01 -8.93800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41779e+04 -1.50506e+04 -1.23563e+05 3.05576e+04 -9.30052e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 8.23953e+01 1.83063e-04 DD step 128239999 load imb.: force 23.4% Step Time Lambda 128240000 2564800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90554e+03 1.19232e+04 7.57122e+00 6.00041e+01 -8.93107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34292e+04 -1.50083e+04 -1.22852e+05 3.08236e+04 -9.20283e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -2.91709e+01 1.86574e-04 DD step 128244999 load imb.: force 21.5% Step Time Lambda 128245000 2564900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04311e+03 1.18663e+04 1.02446e+01 4.37561e+01 -8.97602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35177e+04 -1.49604e+04 -1.23275e+05 3.05706e+04 -9.27042e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -3.55214e+01 2.04251e-04 DD step 128249999 load imb.: force 25.0% Step Time Lambda 128250000 2565000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17757e+03 1.20624e+04 2.74630e+01 5.62424e+01 -9.00920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41520e+04 -1.50345e+04 -1.23955e+05 3.06492e+04 -9.33057e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 -4.59108e+01 2.05495e-04 DD step 128254999 load imb.: force 22.7% Step Time Lambda 128255000 2565100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20032e+03 1.19027e+04 1.46347e+01 7.10680e+01 -8.96070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36368e+04 -1.49347e+04 -1.22990e+05 3.10167e+04 -9.19731e+04 Temperature Pressure (bar) Constr. rmsd 3.03781e+02 -3.93854e+01 1.99341e-04 DD step 128259999 load imb.: force 23.8% Step Time Lambda 128260000 2565200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23304e+03 1.21784e+04 3.08129e+01 6.36404e+01 -8.91998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48590e+04 -1.52504e+04 -1.23803e+05 3.06327e+04 -9.31705e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 2.11874e+01 1.90877e-04 Writing checkpoint, step 128262255 at Sat Apr 4 23:24:02 2015 DD step 128264999 load imb.: force 23.2% Step Time Lambda 128265000 2565300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15239e+03 1.18805e+04 3.19914e+01 5.77113e+01 -8.94176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41483e+04 -1.51189e+04 -1.23562e+05 3.08653e+04 -9.26969e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 -2.71180e+01 1.98387e-04 DD step 128269999 load imb.: force 23.0% Step Time Lambda 128270000 2565400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29816e+03 1.17821e+04 2.22904e+01 8.50084e+01 -8.93574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37570e+04 -1.50045e+04 -1.22931e+05 3.04316e+04 -9.24997e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 7.00449e+01 1.94910e-04 DD step 128274999 load imb.: force 23.4% Step Time Lambda 128275000 2565500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25820e+03 1.19022e+04 2.30693e+01 5.14378e+01 -8.92035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39069e+04 -1.50705e+04 -1.22946e+05 3.04931e+04 -9.24530e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 -1.81213e-01 1.86181e-04 DD step 128279999 load imb.: force 26.2% Step Time Lambda 128280000 2565600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77409e+03 1.17351e+04 1.67592e+01 5.51143e+01 -8.96549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36111e+04 -1.48224e+04 -1.23507e+05 3.03669e+04 -9.31404e+04 Temperature Pressure (bar) Constr. rmsd 2.97417e+02 1.85962e+01 1.81997e-04 DD step 128284999 load imb.: force 22.1% Step Time Lambda 128285000 2565700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14724e+03 1.18834e+04 2.03388e+01 4.33513e+01 -8.93680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37575e+04 -1.49622e+04 -1.22993e+05 3.07477e+04 -9.22456e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 -5.31427e+01 1.88384e-04 DD step 128289999 load imb.: force 21.2% Step Time Lambda 128290000 2565800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23442e+03 1.18278e+04 1.48546e+01 7.66871e+01 -8.95240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37071e+04 -1.49289e+04 -1.23006e+05 3.12762e+04 -9.17300e+04 Temperature Pressure (bar) Constr. rmsd 3.06323e+02 2.59821e+01 2.11770e-04 DD step 128294999 load imb.: force 22.8% Step Time Lambda 128295000 2565900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93287e+03 1.15933e+04 1.75307e+01 4.32570e+01 -8.92726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31846e+04 -1.47867e+04 -1.22657e+05 3.06598e+04 -9.19971e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 9.61783e+01 1.93074e-04 DD step 128299999 load imb.: force 21.4% Step Time Lambda 128300000 2566000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97206e+03 1.17024e+04 2.32859e+01 6.84326e+01 -8.92187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38196e+04 -1.48799e+04 -1.23152e+05 3.09579e+04 -9.21941e+04 Temperature Pressure (bar) Constr. rmsd 3.03205e+02 -6.01707e+00 1.99587e-04 DD step 128304999 load imb.: force 24.7% Step Time Lambda 128305000 2566100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13569e+03 1.15818e+04 1.86026e+01 4.94039e+01 -8.95991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36373e+04 -1.50479e+04 -1.23499e+05 3.07456e+04 -9.27531e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 4.41390e+00 1.95301e-04 DD step 128309999 load imb.: force 25.0% Step Time Lambda 128310000 2566200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80473e+03 1.18764e+04 1.40782e+01 5.34809e+01 -8.97287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41345e+04 -1.49422e+04 -1.24057e+05 3.05033e+04 -9.35534e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 -2.09453e+00 2.11484e-04 DD step 128314999 load imb.: force 20.3% Step Time Lambda 128315000 2566300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06388e+03 1.19682e+04 1.59127e+01 7.21111e+01 -8.93066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.51824e+04 -1.23566e+05 3.07742e+04 -9.27922e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 -3.58604e+01 1.93739e-04 DD step 128319999 load imb.: force 23.3% Step Time Lambda 128320000 2566400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02110e+03 1.19047e+04 2.92607e+01 4.39420e+01 -8.90283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47561e+04 -1.51790e+04 -1.23964e+05 2.99676e+04 -9.39969e+04 Temperature Pressure (bar) Constr. rmsd 2.93505e+02 5.92112e+00 1.96429e-04 DD step 128324999 load imb.: force 23.0% Step Time Lambda 128325000 2566500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15540e+03 1.19656e+04 1.93449e+01 6.96473e+01 -8.93756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44305e+04 -1.49841e+04 -1.23580e+05 3.03800e+04 -9.32002e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 1.32982e+01 1.94841e-04 DD step 128329999 load imb.: force 27.0% Step Time Lambda 128330000 2566600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09855e+03 1.18280e+04 2.01150e+01 6.81325e+01 -8.98714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43426e+04 -1.50974e+04 -1.24297e+05 3.10381e+04 -9.32584e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 7.54844e+01 2.00892e-04 DD step 128334999 load imb.: force 25.0% Step Time Lambda 128335000 2566700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00115e+03 1.18540e+04 9.00743e+00 5.57516e+01 -8.94360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38688e+04 -1.49296e+04 -1.23314e+05 3.04819e+04 -9.28326e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 2.61227e+00 2.01079e-04 DD step 128339999 load imb.: force 23.1% Step Time Lambda 128340000 2566800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02582e+03 1.19261e+04 2.29857e+01 6.86071e+01 -9.01986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39162e+04 -1.50733e+04 -1.24145e+05 3.12091e+04 -9.29355e+04 Temperature Pressure (bar) Constr. rmsd 3.05665e+02 1.29550e+01 2.01910e-04 DD step 128344999 load imb.: force 20.8% Step Time Lambda 128345000 2566900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18757e+03 1.19465e+04 8.43814e+00 7.56822e+01 -8.98821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39925e+04 -1.51123e+04 -1.23769e+05 3.08077e+04 -9.29609e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 5.25013e+01 1.99204e-04 DD step 128349999 load imb.: force 23.8% Step Time Lambda 128350000 2567000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08140e+03 1.19133e+04 1.23846e+01 6.12471e+01 -8.94309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39352e+04 -1.50369e+04 -1.23335e+05 3.03678e+04 -9.29670e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 6.27575e+00 1.93241e-04 DD step 128354999 load imb.: force 21.0% Step Time Lambda 128355000 2567100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11320e+03 1.17557e+04 1.98104e+01 7.91791e+01 -8.92579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38002e+04 -1.50317e+04 -1.23122e+05 3.04691e+04 -9.26528e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 2.31383e+01 1.97776e-04 DD step 128359999 load imb.: force 22.4% Step Time Lambda 128360000 2567200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97886e+03 1.18642e+04 2.99045e+01 4.92162e+01 -8.94113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37213e+04 -1.50461e+04 -1.23256e+05 3.07721e+04 -9.24844e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 3.56198e+01 2.00998e-04 DD step 128364999 load imb.: force 23.8% Step Time Lambda 128365000 2567300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10891e+03 1.17346e+04 1.33345e+01 6.87368e+01 -8.89212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34869e+04 -1.48515e+04 -1.22334e+05 3.07141e+04 -9.16200e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 6.18896e+01 2.04171e-04 DD step 128369999 load imb.: force 20.8% Step Time Lambda 128370000 2567400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97375e+03 1.17412e+04 2.74134e+01 7.30236e+01 -8.89822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35725e+04 -1.50525e+04 -1.22792e+05 3.05155e+04 -9.22763e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -8.87413e+01 2.02416e-04 DD step 128374999 load imb.: force 24.4% Step Time Lambda 128375000 2567500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23322e+03 1.18110e+04 2.10659e+01 6.37113e+01 -8.97473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34138e+04 -1.49552e+04 -1.22987e+05 3.06535e+04 -9.23337e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 2.11955e+00 1.92830e-04 DD step 128379999 load imb.: force 24.2% Step Time Lambda 128380000 2567600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95935e+03 1.18502e+04 7.98219e+00 5.82855e+01 -8.91051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46263e+04 -1.50259e+04 -1.23881e+05 3.07367e+04 -9.31447e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 -6.85862e+01 1.89997e-04 DD step 128384999 load imb.: force 22.7% Step Time Lambda 128385000 2567700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96985e+03 1.20960e+04 2.37511e+01 7.16536e+01 -8.97919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42687e+04 -1.50209e+04 -1.23920e+05 3.08247e+04 -9.30956e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 -8.19150e+01 2.08165e-04 DD step 128389999 load imb.: force 24.5% Step Time Lambda 128390000 2567800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06204e+03 1.20803e+04 1.75799e+01 5.70569e+01 -8.97803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44443e+04 -1.50156e+04 -1.24023e+05 3.08645e+04 -9.31587e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 3.01174e+01 2.03860e-04 DD step 128394999 load imb.: force 19.4% Step Time Lambda 128395000 2567900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11330e+03 1.18257e+04 1.88059e+01 7.04628e+01 -8.93906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35336e+04 -1.50069e+04 -1.22903e+05 3.03588e+04 -9.25441e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 4.90169e+01 1.96987e-04 DD step 128399999 load imb.: force 23.6% Step Time Lambda 128400000 2568000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00461e+03 1.18765e+04 2.36592e+01 5.18769e+01 -8.90036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.50044e+04 -1.23407e+05 3.08739e+04 -9.25332e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 -3.78116e+01 2.13173e-04 DD step 128404999 load imb.: force 22.0% Step Time Lambda 128405000 2568100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15357e+03 1.20497e+04 9.77294e+00 8.82788e+01 -8.96858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40223e+04 -1.50773e+04 -1.23484e+05 3.04737e+04 -9.30103e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 1.81145e+01 1.96976e-04 DD step 128409999 load imb.: force 22.9% Step Time Lambda 128410000 2568200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07137e+03 1.16061e+04 2.13760e+01 7.70893e+01 -8.92770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39876e+04 -1.49234e+04 -1.23412e+05 3.07202e+04 -9.26918e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 8.06993e+01 1.87113e-04 DD step 128414999 load imb.: force 23.5% Step Time Lambda 128415000 2568300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95241e+03 1.18210e+04 1.49948e+01 5.92464e+01 -8.91800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41804e+04 -1.50486e+04 -1.23561e+05 3.07469e+04 -9.28144e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 5.24113e+01 1.93239e-04 DD step 128419999 load imb.: force 22.3% Step Time Lambda 128420000 2568400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06181e+03 1.18665e+04 2.56003e+01 6.47359e+01 -8.92708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40899e+04 -1.49710e+04 -1.23313e+05 3.07415e+04 -9.25716e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 2.45067e+01 2.02047e-04 DD step 128424999 load imb.: force 22.0% Step Time Lambda 128425000 2568500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98655e+03 1.20912e+04 3.19695e+01 4.84357e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40433e+04 -1.51400e+04 -1.23343e+05 3.04506e+04 -9.28921e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -2.20616e+01 2.17574e-04 DD step 128429999 load imb.: force 25.0% Step Time Lambda 128430000 2568600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03300e+03 1.20801e+04 2.50988e+01 8.01114e+01 -8.96067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.50849e+04 -1.23693e+05 3.09970e+04 -9.26955e+04 Temperature Pressure (bar) Constr. rmsd 3.03588e+02 1.19702e+02 1.95846e-04 DD step 128434999 load imb.: force 20.8% Step Time Lambda 128435000 2568700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09629e+03 1.19253e+04 2.04362e+01 5.69283e+01 -8.88618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35613e+04 -1.51462e+04 -1.22470e+05 3.06793e+04 -9.17911e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 8.51357e+01 1.93676e-04 DD step 128439999 load imb.: force 22.5% Step Time Lambda 128440000 2568800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15708e+03 1.17608e+04 1.22463e+01 7.44616e+01 -8.93000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38016e+04 -1.51412e+04 -1.23238e+05 3.06967e+04 -9.25415e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 2.29993e+01 1.97322e-04 DD step 128444999 load imb.: force 21.5% Step Time Lambda 128445000 2568900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13796e+03 1.20137e+04 1.35086e+01 4.50959e+01 -8.88668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41308e+04 -1.51173e+04 -1.22905e+05 3.09063e+04 -9.19983e+04 Temperature Pressure (bar) Constr. rmsd 3.02700e+02 -2.28135e+01 1.94145e-04 DD step 128449999 load imb.: force 25.4% Step Time Lambda 128450000 2569000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21841e+03 1.19432e+04 1.35674e+01 6.17431e+01 -8.94995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40241e+04 -1.50559e+04 -1.23343e+05 3.08590e+04 -9.24836e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 -1.11866e+01 1.96675e-04 DD step 128454999 load imb.: force 21.5% Step Time Lambda 128455000 2569100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01234e+03 1.20391e+04 5.32816e+00 7.07896e+01 -8.90160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44665e+04 -1.51149e+04 -1.23470e+05 3.05353e+04 -9.29346e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 -9.86730e+01 2.06439e-04 DD step 128459999 load imb.: force 23.1% Step Time Lambda 128460000 2569200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17663e+03 1.18680e+04 2.04609e+01 7.18632e+01 -8.93478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42244e+04 -1.50365e+04 -1.23472e+05 3.06397e+04 -9.28322e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 1.43553e+01 1.99587e-04 DD step 128464999 load imb.: force 22.2% Step Time Lambda 128465000 2569300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98213e+03 1.18501e+04 1.43678e+01 5.57530e+01 -8.92412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41372e+04 -1.49892e+04 -1.23465e+05 3.04569e+04 -9.30084e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 9.40813e+01 2.05632e-04 DD step 128469999 load imb.: force 24.9% Step Time Lambda 128470000 2569400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20782e+03 1.19519e+04 2.22747e+01 5.71245e+01 -8.98521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37131e+04 -1.50431e+04 -1.23369e+05 3.06822e+04 -9.26870e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 -2.24713e+01 1.95727e-04 DD step 128474999 load imb.: force 21.1% Step Time Lambda 128475000 2569500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10951e+03 1.19643e+04 1.71467e+01 5.54717e+01 -8.91382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34420e+04 -1.50784e+04 -1.22512e+05 3.04549e+04 -9.20573e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 -1.04458e+02 1.92217e-04 DD step 128479999 load imb.: force 22.3% Step Time Lambda 128480000 2569600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24248e+03 1.19149e+04 2.59840e+01 8.00786e+01 -8.92466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37861e+04 -1.50482e+04 -1.22818e+05 3.06541e+04 -9.21634e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 2.73175e+01 1.96621e-04 DD step 128484999 load imb.: force 24.0% Step Time Lambda 128485000 2569700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10150e+03 1.19010e+04 1.87724e+01 5.56851e+01 -8.96076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41057e+04 -1.51049e+04 -1.23741e+05 3.07762e+04 -9.29651e+04 Temperature Pressure (bar) Constr. rmsd 3.01425e+02 -9.42715e+01 2.01096e-04 DD step 128489999 load imb.: force 22.8% Step Time Lambda 128490000 2569800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99931e+03 1.19967e+04 1.59568e+01 5.19789e+01 -8.91349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37461e+04 -1.50848e+04 -1.22902e+05 3.06210e+04 -9.22809e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 4.23765e+01 2.07568e-04 DD step 128494999 load imb.: force 22.2% Step Time Lambda 128495000 2569900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80092e+03 1.19454e+04 9.29220e+00 5.37171e+01 -8.88087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43951e+04 -1.50725e+04 -1.23467e+05 3.05071e+04 -9.29598e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 6.45526e+00 2.04769e-04 DD step 128499999 load imb.: force 21.0% Step Time Lambda 128500000 2570000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07857e+03 1.19525e+04 2.35327e+01 3.87450e+01 -8.86554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36454e+04 -1.50494e+04 -1.22257e+05 3.06601e+04 -9.15968e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -8.72919e+01 1.89124e-04 DD step 128504999 load imb.: force 24.7% Step Time Lambda 128505000 2570100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03872e+03 1.19242e+04 1.04243e+01 5.42328e+01 -8.96072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39101e+04 -1.50465e+04 -1.23536e+05 3.02341e+04 -9.33020e+04 Temperature Pressure (bar) Constr. rmsd 2.96116e+02 -5.20356e+01 1.90028e-04 DD step 128509999 load imb.: force 26.2% Step Time Lambda 128510000 2570200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86368e+03 1.20392e+04 2.48824e+01 6.65534e+01 -8.90270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43134e+04 -1.49583e+04 -1.23304e+05 3.03134e+04 -9.29910e+04 Temperature Pressure (bar) Constr. rmsd 2.96892e+02 7.11001e+01 1.97274e-04 DD step 128514999 load imb.: force 21.3% Step Time Lambda 128515000 2570300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83327e+03 1.20138e+04 3.07852e+01 6.15432e+01 -8.88327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38860e+04 -1.49489e+04 -1.22728e+05 3.07920e+04 -9.19362e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -3.41494e+01 2.06143e-04 DD step 128519999 load imb.: force 22.0% Step Time Lambda 128520000 2570400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91283e+03 1.20893e+04 2.03639e+01 7.19494e+01 -8.93941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41530e+04 -1.50709e+04 -1.23524e+05 3.02158e+04 -9.33077e+04 Temperature Pressure (bar) Constr. rmsd 2.95937e+02 -2.84723e+01 1.79218e-04 DD step 128524999 load imb.: force 26.1% Step Time Lambda 128525000 2570500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97557e+03 1.20512e+04 1.02978e+01 7.31775e+01 -8.87784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41520e+04 -1.50058e+04 -1.22826e+05 3.06771e+04 -9.21489e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 1.81472e+01 1.96402e-04 DD step 128529999 load imb.: force 25.3% Step Time Lambda 128530000 2570600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10727e+03 1.20117e+04 1.79583e+01 8.12501e+01 -8.89851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38329e+04 -1.50398e+04 -1.22640e+05 3.00100e+04 -9.26296e+04 Temperature Pressure (bar) Constr. rmsd 2.93921e+02 -3.75403e+01 1.84190e-04 DD step 128534999 load imb.: force 19.4% Step Time Lambda 128535000 2570700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01092e+03 1.18466e+04 2.67697e+01 5.81656e+01 -8.87092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32804e+04 -1.50798e+04 -1.22127e+05 3.07147e+04 -9.14122e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 -2.57755e+01 1.95244e-04 DD step 128539999 load imb.: force 24.3% Step Time Lambda 128540000 2570800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01623e+03 1.19988e+04 2.56731e+01 6.53991e+01 -8.91503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44044e+04 -1.50249e+04 -1.23473e+05 3.05260e+04 -9.29474e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 -6.06870e+01 1.98749e-04 DD step 128544999 load imb.: force 23.6% Step Time Lambda 128545000 2570900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98733e+03 1.19125e+04 1.38299e+01 5.69186e+01 -8.91540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41223e+04 -1.51323e+04 -1.23438e+05 3.03993e+04 -9.30388e+04 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 -1.02249e+02 2.04375e-04 DD step 128549999 load imb.: force 26.5% Step Time Lambda 128550000 2571000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90557e+03 1.16955e+04 1.50789e+01 9.01244e+01 -8.98772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33136e+04 -1.48430e+04 -1.23327e+05 3.04986e+04 -9.28289e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 -1.42274e+01 1.89576e-04 DD step 128554999 load imb.: force 23.1% Step Time Lambda 128555000 2571100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95647e+03 1.20909e+04 9.12279e+00 5.94497e+01 -8.87594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37364e+04 -1.50483e+04 -1.22428e+05 3.05761e+04 -9.18521e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 8.50321e+01 2.00434e-04 DD step 128559999 load imb.: force 23.1% Step Time Lambda 128560000 2571200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00046e+03 1.18434e+04 1.36588e+01 6.83206e+01 -8.91225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42173e+04 -1.50184e+04 -1.23432e+05 3.04452e+04 -9.29873e+04 Temperature Pressure (bar) Constr. rmsd 2.98183e+02 8.61597e+01 1.88255e-04 DD step 128564999 load imb.: force 22.8% Step Time Lambda 128565000 2571300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81873e+03 1.19891e+04 1.88251e+01 5.43022e+01 -8.95331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42864e+04 -1.50686e+04 -1.24007e+05 3.06980e+04 -9.33092e+04 Temperature Pressure (bar) Constr. rmsd 3.00660e+02 1.12646e+02 2.02208e-04 DD step 128569999 load imb.: force 23.4% Step Time Lambda 128570000 2571400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91797e+03 1.19705e+04 2.88213e+01 6.73621e+01 -8.94336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41714e+04 -1.50496e+04 -1.23670e+05 3.06163e+04 -9.30536e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 2.69789e+01 2.01543e-04 DD step 128574999 load imb.: force 22.1% Step Time Lambda 128575000 2571500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97678e+03 1.18203e+04 1.69173e+01 6.92174e+01 -8.94811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32645e+04 -1.49432e+04 -1.22806e+05 3.02487e+04 -9.25569e+04 Temperature Pressure (bar) Constr. rmsd 2.96259e+02 -5.89936e+01 2.05293e-04 DD step 128579999 load imb.: force 21.4% Step Time Lambda 128580000 2571600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27309e+03 1.19628e+04 1.82049e+01 4.69786e+01 -8.92247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40137e+04 -1.50410e+04 -1.22978e+05 3.07073e+04 -9.22711e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 5.07727e+00 1.97700e-04 DD step 128584999 load imb.: force 23.8% Step Time Lambda 128585000 2571700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13550e+03 1.18232e+04 1.17204e+01 6.02400e+01 -8.88704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39077e+04 -1.50679e+04 -1.22815e+05 3.07696e+04 -9.20457e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 4.47752e+01 1.94524e-04 DD step 128589999 load imb.: force 23.9% Step Time Lambda 128590000 2571800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99544e+03 1.19291e+04 3.94480e+01 5.02116e+01 -8.85738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40282e+04 -1.50620e+04 -1.22650e+05 3.08121e+04 -9.18376e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 -6.19009e+01 1.85822e-04 DD step 128594999 load imb.: force 21.4% Step Time Lambda 128595000 2571900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07401e+03 1.19523e+04 2.16180e+01 6.77610e+01 -8.92623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38154e+04 -1.51626e+04 -1.23125e+05 3.03765e+04 -9.27481e+04 Temperature Pressure (bar) Constr. rmsd 2.97511e+02 -1.82189e+01 1.96530e-04 DD step 128599999 load imb.: force 26.2% Step Time Lambda 128600000 2572000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97597e+03 1.19853e+04 1.19706e+01 4.06819e+01 -8.93165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39995e+04 -1.51435e+04 -1.23446e+05 3.06840e+04 -9.27616e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -4.48619e+01 1.96782e-04 DD step 128604999 load imb.: force 22.8% Step Time Lambda 128605000 2572100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16168e+03 1.18050e+04 1.44307e+01 6.74666e+01 -8.92365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38302e+04 -1.49910e+04 -1.23009e+05 3.00875e+04 -9.29217e+04 Temperature Pressure (bar) Constr. rmsd 2.94680e+02 9.88392e+01 1.90505e-04 DD step 128609999 load imb.: force 23.9% Step Time Lambda 128610000 2572200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15280e+03 1.20534e+04 1.37330e+01 6.49711e+01 -8.91997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43674e+04 -1.51104e+04 -1.23393e+05 3.04358e+04 -9.29568e+04 Temperature Pressure (bar) Constr. rmsd 2.98091e+02 -6.54850e+00 1.90334e-04 DD step 128614999 load imb.: force 26.6% Step Time Lambda 128615000 2572300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16676e+03 1.21547e+04 2.09538e+01 6.12813e+01 -8.95005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42750e+04 -1.51984e+04 -1.23570e+05 3.06433e+04 -9.29268e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 2.84368e+01 1.87523e-04 DD step 128619999 load imb.: force 24.4% Step Time Lambda 128620000 2572400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99543e+03 1.20133e+04 1.15781e+01 6.99954e+01 -8.91566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37843e+04 -1.50867e+04 -1.22937e+05 3.06820e+04 -9.22552e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -4.26915e+01 1.88442e-04 DD step 128624999 load imb.: force 21.6% Step Time Lambda 128625000 2572500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97519e+03 1.21168e+04 2.05801e+01 6.75630e+01 -9.01311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37646e+04 -1.50300e+04 -1.23746e+05 3.03733e+04 -9.33722e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 -4.12219e+01 1.80495e-04 DD step 128629999 load imb.: force 23.8% Step Time Lambda 128630000 2572600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03309e+03 1.19126e+04 1.32828e+01 6.94345e+01 -8.96498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35943e+04 -1.51174e+04 -1.23333e+05 3.07028e+04 -9.26304e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 9.93501e+01 1.89570e-04 DD step 128634999 load imb.: force 26.6% Step Time Lambda 128635000 2572700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13387e+03 1.18617e+04 1.99437e+01 6.45022e+01 -8.95494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37081e+04 -1.48962e+04 -1.23074e+05 3.07656e+04 -9.23080e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 -1.02237e+02 1.93393e-04 DD step 128639999 load imb.: force 21.3% Step Time Lambda 128640000 2572800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09386e+03 1.21062e+04 2.57193e+01 8.22879e+01 -8.97085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45915e+04 -1.50303e+04 -1.24022e+05 3.12041e+04 -9.28182e+04 Temperature Pressure (bar) Constr. rmsd 3.05616e+02 2.79211e+01 2.00073e-04 DD step 128644999 load imb.: force 24.0% Step Time Lambda 128645000 2572900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92754e+03 1.18461e+04 1.81488e+01 6.27195e+01 -8.94531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36476e+04 -1.48979e+04 -1.23144e+05 3.07231e+04 -9.24210e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 -5.58561e+01 2.10838e-04 DD step 128649999 load imb.: force 22.5% Step Time Lambda 128650000 2573000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05917e+03 1.20631e+04 1.27763e+01 5.79999e+01 -8.93779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39189e+04 -1.51430e+04 -1.23247e+05 3.04737e+04 -9.27731e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 -9.98493e+01 1.97777e-04 DD step 128654999 load imb.: force 21.5% Step Time Lambda 128655000 2573100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18658e+03 1.17464e+04 1.06390e+01 4.42555e+01 -8.89369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35231e+04 -1.50895e+04 -1.22562e+05 3.08621e+04 -9.16995e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 4.30546e+01 2.03628e-04 DD step 128659999 load imb.: force 22.7% Step Time Lambda 128660000 2573200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03239e+03 1.17942e+04 2.31115e+01 6.07519e+01 -8.90303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42272e+04 -1.50875e+04 -1.23435e+05 3.07616e+04 -9.26731e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 -4.78789e+01 1.98465e-04 DD step 128664999 load imb.: force 22.4% Step Time Lambda 128665000 2573300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11683e+03 1.19165e+04 1.88687e+01 5.91897e+01 -8.94212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36981e+04 -1.50535e+04 -1.23061e+05 3.05984e+04 -9.24630e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 -3.84391e+01 1.99754e-04 DD step 128669999 load imb.: force 20.7% Step Time Lambda 128670000 2573400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12513e+03 1.21060e+04 1.39034e+01 9.14104e+01 -8.88550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48168e+04 -1.51758e+04 -1.23511e+05 3.00285e+04 -9.34827e+04 Temperature Pressure (bar) Constr. rmsd 2.94102e+02 -1.13966e+02 1.94288e-04 DD step 128674999 load imb.: force 21.9% Step Time Lambda 128675000 2573500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96667e+03 1.19201e+04 3.03591e+01 5.46020e+01 -8.87616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36550e+04 -1.49281e+04 -1.22373e+05 3.09363e+04 -9.14368e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -7.60105e+01 2.02086e-04 DD step 128679999 load imb.: force 27.0% Step Time Lambda 128680000 2573600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86351e+03 1.18785e+04 1.73923e+01 6.30593e+01 -8.86209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38167e+04 -1.48859e+04 -1.22501e+05 3.09021e+04 -9.15988e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 6.62218e+01 1.95401e-04 DD step 128684999 load imb.: force 22.3% Step Time Lambda 128685000 2573700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00061e+03 1.19553e+04 2.99217e+01 4.29796e+01 -8.92757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43328e+04 -1.51470e+04 -1.23727e+05 3.07439e+04 -9.29828e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 1.99878e+01 2.10508e-04 DD step 128689999 load imb.: force 22.5% Step Time Lambda 128690000 2573800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15575e+03 1.17520e+04 1.44429e+01 6.59297e+01 -8.98500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36152e+04 -1.50440e+04 -1.23521e+05 3.04911e+04 -9.30300e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 -5.77263e+01 2.00209e-04 DD step 128694999 load imb.: force 20.7% Step Time Lambda 128695000 2573900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98667e+03 1.20203e+04 1.74171e+01 6.57940e+01 -8.86658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43638e+04 -1.51018e+04 -1.23041e+05 3.05613e+04 -9.24798e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 1.04994e+02 1.95750e-04 DD step 128699999 load imb.: force 22.1% Step Time Lambda 128700000 2574000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09807e+03 1.18279e+04 2.51141e+01 6.77486e+01 -8.89839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44566e+04 -1.51351e+04 -1.23557e+05 3.02854e+04 -9.32714e+04 Temperature Pressure (bar) Constr. rmsd 2.96618e+02 -1.31315e+01 1.82946e-04 DD step 128704999 load imb.: force 23.3% Step Time Lambda 128705000 2574100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95860e+03 1.18451e+04 1.86978e+01 5.71273e+01 -8.93588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42826e+04 -1.51549e+04 -1.23917e+05 3.06214e+04 -9.32953e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 6.94367e+01 1.93676e-04 DD step 128709999 load imb.: force 20.7% Step Time Lambda 128710000 2574200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93750e+03 1.19548e+04 2.04732e+01 6.14915e+01 -8.91434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37496e+04 -1.50468e+04 -1.22965e+05 3.08123e+04 -9.21532e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 -4.96838e+01 1.90075e-04 DD step 128714999 load imb.: force 25.7% Step Time Lambda 128715000 2574300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90666e+03 1.18806e+04 1.19984e+01 5.40036e+01 -8.91136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34560e+04 -1.49291e+04 -1.22645e+05 3.06331e+04 -9.20123e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 4.82957e+00 1.88934e-04 DD step 128719999 load imb.: force 22.9% Step Time Lambda 128720000 2574400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87309e+03 1.18782e+04 2.01441e+01 8.30188e+01 -8.97219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35467e+04 -1.48885e+04 -1.23303e+05 3.04525e+04 -9.28502e+04 Temperature Pressure (bar) Constr. rmsd 2.98255e+02 -4.18492e+01 2.09991e-04 DD step 128724999 load imb.: force 27.3% Step Time Lambda 128725000 2574500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02476e+03 1.20610e+04 1.57715e+01 4.34062e+01 -8.94235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44020e+04 -1.50973e+04 -1.23778e+05 3.09587e+04 -9.28192e+04 Temperature Pressure (bar) Constr. rmsd 3.03213e+02 -2.54720e+01 2.01877e-04 Writing checkpoint, step 128726525 at Sat Apr 4 23:39:02 2015 DD step 128729999 load imb.: force 25.2% Step Time Lambda 128730000 2574600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19989e+03 1.18332e+04 2.20567e+01 8.37701e+01 -8.98355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35096e+04 -1.49297e+04 -1.23136e+05 3.04184e+04 -9.27175e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 8.58458e+01 1.89081e-04 DD step 128734999 load imb.: force 25.6% Step Time Lambda 128735000 2574700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96879e+03 1.18772e+04 1.66638e+01 5.31912e+01 -8.97532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43435e+04 -1.50698e+04 -1.24251e+05 3.07009e+04 -9.35498e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 2.37395e+01 2.00700e-04 DD step 128739999 load imb.: force 24.5% Step Time Lambda 128740000 2574800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09154e+03 1.22190e+04 1.02076e+01 9.21778e+01 -8.93596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45980e+04 -1.52407e+04 -1.23785e+05 3.04667e+04 -9.33187e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 2.41049e+01 1.97358e-04 DD step 128744999 load imb.: force 21.9% Step Time Lambda 128745000 2574900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83521e+03 1.20184e+04 2.24492e+01 5.11977e+01 -8.85589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38820e+04 -1.51250e+04 -1.22639e+05 3.05837e+04 -9.20549e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 -9.44773e+00 1.93197e-04 DD step 128749999 load imb.: force 21.7% Step Time Lambda 128750000 2575000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94696e+03 1.17006e+04 2.16824e+01 6.02806e+01 -8.96886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38225e+04 -1.49635e+04 -1.23745e+05 3.10785e+04 -9.26666e+04 Temperature Pressure (bar) Constr. rmsd 3.04386e+02 -9.23071e+01 2.10479e-04 DD step 128754999 load imb.: force 29.5% Step Time Lambda 128755000 2575100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38848e+03 1.18254e+04 3.15361e+01 5.24986e+01 -8.94329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39241e+04 -1.50108e+04 -1.23070e+05 3.03149e+04 -9.27549e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 -2.81619e+01 1.92734e-04 DD step 128759999 load imb.: force 24.8% Step Time Lambda 128760000 2575200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13541e+03 1.17153e+04 2.77028e+01 6.76100e+01 -8.91172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35088e+04 -1.50003e+04 -1.22680e+05 3.12876e+04 -9.13928e+04 Temperature Pressure (bar) Constr. rmsd 3.06434e+02 -8.26314e+00 1.94248e-04 DD step 128764999 load imb.: force 25.3% Step Time Lambda 128765000 2575300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94023e+03 1.18596e+04 1.80774e+01 5.54352e+01 -8.89679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41028e+04 -1.50905e+04 -1.23288e+05 2.99355e+04 -9.33523e+04 Temperature Pressure (bar) Constr. rmsd 2.93192e+02 1.34969e+02 1.90220e-04 DD step 128769999 load imb.: force 22.6% Step Time Lambda 128770000 2575400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04807e+03 1.19854e+04 1.56926e+01 4.33632e+01 -8.91119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42357e+04 -1.50641e+04 -1.23319e+05 3.09340e+04 -9.23852e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 7.10999e+01 1.96203e-04 DD step 128774999 load imb.: force 24.0% Step Time Lambda 128775000 2575500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96269e+03 1.19344e+04 1.47029e+01 8.14538e+01 -8.99045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39962e+04 -1.49444e+04 -1.23852e+05 3.07027e+04 -9.31492e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 -2.40540e+01 1.96730e-04 DD step 128779999 load imb.: force 27.5% Step Time Lambda 128780000 2575600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98421e+03 1.18248e+04 1.28238e+01 6.92626e+01 -8.96807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40021e+04 -1.48248e+04 -1.23617e+05 3.04568e+04 -9.31598e+04 Temperature Pressure (bar) Constr. rmsd 2.98297e+02 5.60374e+01 1.90814e-04 DD step 128784999 load imb.: force 22.4% Step Time Lambda 128785000 2575700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06605e+03 1.18538e+04 1.21062e+01 7.18697e+01 -8.93299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39926e+04 -1.49706e+04 -1.23289e+05 3.08069e+04 -9.24824e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 -3.27791e+01 1.86014e-04 DD step 128789999 load imb.: force 21.6% Step Time Lambda 128790000 2575800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09591e+03 1.19418e+04 1.18669e+01 5.29107e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42319e+04 -1.50004e+04 -1.23399e+05 3.03376e+04 -9.30612e+04 Temperature Pressure (bar) Constr. rmsd 2.97130e+02 -2.66262e+01 1.96116e-04 DD step 128794999 load imb.: force 21.6% Step Time Lambda 128795000 2575900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19735e+03 1.20071e+04 1.97726e+01 7.83329e+01 -8.97624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.51354e+04 -1.24005e+05 3.04726e+04 -9.35320e+04 Temperature Pressure (bar) Constr. rmsd 2.98452e+02 -2.24782e+01 2.04391e-04 DD step 128799999 load imb.: force 23.5% Step Time Lambda 128800000 2576000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11628e+03 1.19059e+04 1.51210e+01 7.03338e+01 -8.94309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38617e+04 -1.50757e+04 -1.23261e+05 2.99994e+04 -9.32613e+04 Temperature Pressure (bar) Constr. rmsd 2.93817e+02 8.40945e+00 1.90998e-04 DD step 128804999 load imb.: force 20.0% Step Time Lambda 128805000 2576100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96422e+03 1.18919e+04 2.51455e+01 6.37281e+01 -8.94930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35415e+04 -1.48757e+04 -1.22965e+05 3.04917e+04 -9.24735e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -2.49382e+01 1.98243e-04 DD step 128809999 load imb.: force 26.6% Step Time Lambda 128810000 2576200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01688e+03 1.20019e+04 1.69706e+01 6.35145e+01 -8.89374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38792e+04 -1.50187e+04 -1.22736e+05 3.05773e+04 -9.21588e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 4.49177e+01 2.01293e-04 DD step 128814999 load imb.: force 29.4% Step Time Lambda 128815000 2576300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07833e+03 1.17777e+04 2.39381e+01 7.27215e+01 -8.86956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40355e+04 -1.50488e+04 -1.22827e+05 3.09237e+04 -9.19035e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 -2.18450e+01 1.89174e-04 DD step 128819999 load imb.: force 23.0% Step Time Lambda 128820000 2576400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03871e+03 1.19490e+04 2.02693e+01 5.37213e+01 -8.91714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35395e+04 -1.49992e+04 -1.22648e+05 3.04669e+04 -9.21815e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 -8.23134e+01 1.93518e-04 DD step 128824999 load imb.: force 23.5% Step Time Lambda 128825000 2576500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01727e+03 1.18243e+04 2.03991e+01 4.68503e+01 -8.95109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39046e+04 -1.50091e+04 -1.23516e+05 3.05318e+04 -9.29839e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -8.49703e+01 1.93480e-04 DD step 128829999 load imb.: force 20.9% Step Time Lambda 128830000 2576600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22042e+03 1.18312e+04 1.91266e+01 5.48349e+01 -8.97978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31835e+04 -1.50261e+04 -1.22882e+05 3.05406e+04 -9.23413e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -1.68923e+02 1.97054e-04 DD step 128834999 load imb.: force 27.4% Step Time Lambda 128835000 2576700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13681e+03 1.20196e+04 2.01218e+01 6.80533e+01 -8.96047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48993e+04 -1.50805e+04 -1.24340e+05 3.05038e+04 -9.38361e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 -5.33233e+00 1.99889e-04 DD step 128839999 load imb.: force 21.9% Step Time Lambda 128840000 2576800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14381e+03 1.21045e+04 1.69952e+01 6.83883e+01 -8.92314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40098e+04 -1.50847e+04 -1.22992e+05 3.04891e+04 -9.25031e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -8.26038e+01 1.91787e-04 DD step 128844999 load imb.: force 21.1% Step Time Lambda 128845000 2576900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93684e+03 1.16185e+04 1.18309e+01 7.87510e+01 -8.99151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35259e+04 -1.49348e+04 -1.23730e+05 3.06689e+04 -9.30610e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 -1.67716e+00 1.98269e-04 DD step 128849999 load imb.: force 25.1% Step Time Lambda 128850000 2577000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34547e+03 1.18411e+04 1.84989e+01 5.73035e+01 -8.95462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36010e+04 -1.51990e+04 -1.23084e+05 3.07626e+04 -9.23211e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 -2.48900e+01 2.01712e-04 DD step 128854999 load imb.: force 27.1% Step Time Lambda 128855000 2577100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99274e+03 1.16724e+04 1.14816e+01 6.47135e+01 -8.98167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32879e+04 -1.49294e+04 -1.23293e+05 3.07848e+04 -9.25079e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 -4.71014e+01 1.99863e-04 DD step 128859999 load imb.: force 25.2% Step Time Lambda 128860000 2577200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05373e+03 1.18953e+04 1.67935e+01 5.91524e+01 -8.89959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39194e+04 -1.50212e+04 -1.22912e+05 3.12396e+04 -9.16719e+04 Temperature Pressure (bar) Constr. rmsd 3.05964e+02 -2.82382e+01 1.94688e-04 DD step 128864999 load imb.: force 22.2% Step Time Lambda 128865000 2577300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13032e+03 1.17730e+04 8.80833e+00 7.95808e+01 -8.94468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38080e+04 -1.50878e+04 -1.23351e+05 3.05676e+04 -9.27833e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 6.28437e+01 1.90900e-04 DD step 128869999 load imb.: force 27.5% Step Time Lambda 128870000 2577400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08090e+03 1.20280e+04 1.43641e+01 5.12793e+01 -8.90740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48157e+04 -1.51451e+04 -1.23860e+05 3.03668e+04 -9.34934e+04 Temperature Pressure (bar) Constr. rmsd 2.97416e+02 1.31360e+02 1.94248e-04 DD step 128874999 load imb.: force 23.1% Step Time Lambda 128875000 2577500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10800e+03 1.18935e+04 8.39513e+00 4.45185e+01 -8.91326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38927e+04 -1.50588e+04 -1.23030e+05 3.00112e+04 -9.30184e+04 Temperature Pressure (bar) Constr. rmsd 2.93933e+02 6.66955e+01 1.90154e-04 DD step 128879999 load imb.: force 20.5% Step Time Lambda 128880000 2577600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87530e+03 1.16534e+04 2.94562e+01 4.54967e+01 -8.87343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37404e+04 -1.49765e+04 -1.22848e+05 3.08718e+04 -9.19757e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -2.01822e+01 1.88557e-04 DD step 128884999 load imb.: force 24.8% Step Time Lambda 128885000 2577700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91729e+03 1.18622e+04 1.62850e+01 5.31625e+01 -8.97453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43578e+04 -1.50740e+04 -1.24328e+05 3.00472e+04 -9.42809e+04 Temperature Pressure (bar) Constr. rmsd 2.94286e+02 -8.10003e+01 1.93618e-04 DD step 128889999 load imb.: force 21.3% Step Time Lambda 128890000 2577800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08622e+03 1.19680e+04 1.71439e+01 5.11675e+01 -8.97110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37549e+04 -1.50851e+04 -1.23428e+05 2.99236e+04 -9.35048e+04 Temperature Pressure (bar) Constr. rmsd 2.93075e+02 5.18797e+01 1.82157e-04 DD step 128894999 load imb.: force 21.4% Step Time Lambda 128895000 2577900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21671e+03 1.19678e+04 2.02938e+01 4.75391e+01 -8.89207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48350e+04 -1.52117e+04 -1.23715e+05 3.05934e+04 -9.31217e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -7.06904e+01 1.98957e-04 DD step 128899999 load imb.: force 23.7% Step Time Lambda 128900000 2578000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08918e+03 1.19681e+04 1.51737e+01 4.92337e+01 -8.89718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44315e+04 -1.51068e+04 -1.23388e+05 3.10182e+04 -9.23702e+04 Temperature Pressure (bar) Constr. rmsd 3.03796e+02 -2.77593e+01 1.93557e-04 DD step 128904999 load imb.: force 27.8% Step Time Lambda 128905000 2578100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96593e+03 1.19125e+04 2.05283e+01 6.35169e+01 -9.01014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35904e+04 -1.50188e+04 -1.23748e+05 3.10129e+04 -9.27351e+04 Temperature Pressure (bar) Constr. rmsd 3.03744e+02 -6.78022e+01 1.85182e-04 DD step 128909999 load imb.: force 19.7% Step Time Lambda 128910000 2578200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07262e+03 1.16946e+04 2.23477e+01 5.92424e+01 -8.89244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33452e+04 -1.49033e+04 -1.22324e+05 3.03916e+04 -9.19325e+04 Temperature Pressure (bar) Constr. rmsd 2.97658e+02 -5.34166e+01 2.16662e-04 DD step 128914999 load imb.: force 23.2% Step Time Lambda 128915000 2578300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13833e+03 1.19334e+04 1.40087e+01 5.65280e+01 -8.94450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34526e+04 -1.49172e+04 -1.22673e+05 3.04420e+04 -9.22305e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 3.11863e+00 2.03813e-04 DD step 128919999 load imb.: force 24.6% Step Time Lambda 128920000 2578400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06984e+03 1.17914e+04 1.53510e+01 5.63390e+01 -8.94260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33929e+04 -1.48627e+04 -1.22749e+05 3.02198e+04 -9.25288e+04 Temperature Pressure (bar) Constr. rmsd 2.95976e+02 -6.00262e+01 1.93421e-04 DD step 128924999 load imb.: force 23.6% Step Time Lambda 128925000 2578500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12370e+03 1.18174e+04 1.97412e+01 5.27784e+01 -8.93446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41720e+04 -1.49371e+04 -1.23440e+05 3.06917e+04 -9.27484e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 3.66157e+01 2.00739e-04 DD step 128929999 load imb.: force 21.5% Step Time Lambda 128930000 2578600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84639e+03 1.16663e+04 1.08434e+01 6.15358e+01 -8.96657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35680e+04 -1.49610e+04 -1.23610e+05 3.08106e+04 -9.27989e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 -5.53246e+01 2.01654e-04 DD step 128934999 load imb.: force 23.2% Step Time Lambda 128935000 2578700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03759e+03 1.17152e+04 1.68999e+01 4.58010e+01 -8.89214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34669e+04 -1.49747e+04 -1.22548e+05 3.10308e+04 -9.15167e+04 Temperature Pressure (bar) Constr. rmsd 3.03919e+02 -5.52606e+01 2.01121e-04 DD step 128939999 load imb.: force 25.6% Step Time Lambda 128940000 2578800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18891e+03 1.18633e+04 1.68450e+01 5.75905e+01 -8.89991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.51285e+04 -1.23678e+05 3.09646e+04 -9.27138e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 9.48980e+01 1.98033e-04 DD step 128944999 load imb.: force 22.0% Step Time Lambda 128945000 2578900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93955e+03 1.19855e+04 1.72280e+01 6.86448e+01 -8.88524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41278e+04 -1.50704e+04 -1.23040e+05 3.06315e+04 -9.24081e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -1.03833e+01 1.97514e-04 DD step 128949999 load imb.: force 20.3% Step Time Lambda 128950000 2579000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01710e+03 1.18410e+04 1.68764e+01 5.81542e+01 -8.96688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38110e+04 -1.49300e+04 -1.23477e+05 3.07502e+04 -9.27263e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -2.14310e+01 2.18920e-04 DD step 128954999 load imb.: force 19.9% Step Time Lambda 128955000 2579100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01773e+03 1.17487e+04 1.30488e+01 6.70117e+01 -8.89877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45352e+04 -1.51918e+04 -1.23868e+05 3.04887e+04 -9.33796e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 1.78374e+01 1.94007e-04 DD step 128959999 load imb.: force 24.4% Step Time Lambda 128960000 2579200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08156e+03 1.19562e+04 2.06446e+01 8.01737e+01 -8.94297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32736e+04 -1.49048e+04 -1.22470e+05 3.07993e+04 -9.16702e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 2.66375e+01 2.04667e-04 DD step 128964999 load imb.: force 23.4% Step Time Lambda 128965000 2579300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16060e+03 1.18731e+04 2.01455e+01 8.49202e+01 -8.92517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39134e+04 -1.51084e+04 -1.23135e+05 3.06275e+04 -9.25074e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 -1.65554e+01 1.99908e-04 DD step 128969999 load imb.: force 29.8% Step Time Lambda 128970000 2579400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98276e+03 1.19461e+04 4.14008e+01 4.56943e+01 -8.95420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39190e+04 -1.50451e+04 -1.23490e+05 3.07552e+04 -9.27350e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 1.09717e+01 2.02956e-04 DD step 128974999 load imb.: force 25.2% Step Time Lambda 128975000 2579500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98082e+03 1.18278e+04 1.20397e+01 6.25039e+01 -8.95897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43771e+04 -1.50341e+04 -1.24118e+05 3.03621e+04 -9.37555e+04 Temperature Pressure (bar) Constr. rmsd 2.97370e+02 -7.24824e+01 1.87762e-04 DD step 128979999 load imb.: force 22.2% Step Time Lambda 128980000 2579600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03035e+03 1.20044e+04 3.13769e+01 5.99545e+01 -8.92563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40685e+04 -1.50700e+04 -1.23269e+05 3.09658e+04 -9.23030e+04 Temperature Pressure (bar) Constr. rmsd 3.03282e+02 -2.89802e+01 1.89948e-04 DD step 128984999 load imb.: force 22.5% Step Time Lambda 128985000 2579700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12569e+03 1.17071e+04 1.69631e+01 5.64913e+01 -8.99208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28780e+04 -1.48365e+04 -1.22729e+05 3.04504e+04 -9.22786e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 3.72865e+01 2.06098e-04 DD step 128989999 load imb.: force 23.3% Step Time Lambda 128990000 2579800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95351e+03 1.18637e+04 1.00362e+01 5.87642e+01 -8.90643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43391e+04 -1.49874e+04 -1.23505e+05 3.08760e+04 -9.26288e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 2.66605e+00 2.06317e-04 DD step 128994999 load imb.: force 23.3% Step Time Lambda 128995000 2579900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95575e+03 1.20971e+04 1.58708e+01 5.53345e+01 -8.97232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39439e+04 -1.50950e+04 -1.23638e+05 3.02658e+04 -9.33723e+04 Temperature Pressure (bar) Constr. rmsd 2.96426e+02 -7.07562e+01 2.04755e-04 DD step 128999999 load imb.: force 21.6% Step Time Lambda 129000000 2580000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09393e+03 1.18831e+04 2.01785e+01 7.53847e+01 -8.94401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38890e+04 -1.51018e+04 -1.23358e+05 3.09492e+04 -9.24091e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 -6.04164e+00 1.92183e-04 DD step 129004999 load imb.: force 23.4% Step Time Lambda 129005000 2580100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11554e+03 1.20924e+04 1.84161e+01 8.75571e+01 -8.92184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41662e+04 -1.51003e+04 -1.23171e+05 3.05350e+04 -9.26359e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 -2.60243e+01 1.94598e-04 DD step 129009999 load imb.: force 22.8% Step Time Lambda 129010000 2580200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83835e+03 1.15958e+04 1.17675e+01 4.83125e+01 -8.93875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30941e+04 -1.48150e+04 -1.22802e+05 3.07059e+04 -9.20964e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -1.04441e+02 1.97751e-04 DD step 129014999 load imb.: force 23.4% Step Time Lambda 129015000 2580300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93819e+03 1.18379e+04 1.52690e+01 6.06090e+01 -8.91149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39702e+04 -1.50548e+04 -1.23288e+05 3.06502e+04 -9.26378e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 -9.67433e+01 2.00779e-04 DD step 129019999 load imb.: force 21.6% Step Time Lambda 129020000 2580400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96813e+03 1.17453e+04 1.22900e+01 5.64575e+01 -8.88458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39009e+04 -1.50928e+04 -1.23057e+05 3.01772e+04 -9.28801e+04 Temperature Pressure (bar) Constr. rmsd 2.95559e+02 -4.72618e+01 1.99375e-04 DD step 129024999 load imb.: force 22.7% Step Time Lambda 129025000 2580500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01224e+03 1.19492e+04 1.61768e+01 6.29088e+01 -8.90944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40227e+04 -1.50987e+04 -1.23175e+05 3.07505e+04 -9.24248e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -1.02129e+01 2.04071e-04 DD step 129029999 load imb.: force 27.0% Step Time Lambda 129030000 2580600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96168e+03 1.18542e+04 3.17488e+01 7.11283e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37071e+04 -1.49948e+04 -1.22908e+05 3.09398e+04 -9.19679e+04 Temperature Pressure (bar) Constr. rmsd 3.03028e+02 3.80853e+00 1.99429e-04 DD step 129034999 load imb.: force 22.3% Step Time Lambda 129035000 2580700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03572e+03 1.18424e+04 1.97447e+01 7.68208e+01 -8.87290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41206e+04 -1.49953e+04 -1.22870e+05 3.05364e+04 -9.23338e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 -1.74547e+01 1.94868e-04 DD step 129039999 load imb.: force 22.6% Step Time Lambda 129040000 2580800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.18179e+04 1.65555e+01 7.04088e+01 -8.94318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38059e+04 -1.49445e+04 -1.23181e+05 3.03984e+04 -9.27824e+04 Temperature Pressure (bar) Constr. rmsd 2.97725e+02 -1.25332e+01 1.81677e-04 DD step 129044999 load imb.: force 23.4% Step Time Lambda 129045000 2580900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17274e+03 1.16587e+04 9.00258e+00 5.52714e+01 -8.91038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42035e+04 -1.50741e+04 -1.23486e+05 3.04906e+04 -9.29952e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 2.86648e+00 1.87246e-04 DD step 129049999 load imb.: force 20.4% Step Time Lambda 129050000 2581000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15733e+03 1.20617e+04 1.99498e+01 4.88126e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38591e+04 -1.50650e+04 -1.22778e+05 3.06490e+04 -9.21289e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 3.06901e+01 2.11718e-04 DD step 129054999 load imb.: force 21.2% Step Time Lambda 129055000 2581100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94847e+03 1.19547e+04 2.71222e+01 7.95894e+01 -8.97614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34476e+04 -1.49846e+04 -1.23184e+05 3.08589e+04 -9.23248e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 -9.67534e+00 1.96394e-04 DD step 129059999 load imb.: force 24.2% Step Time Lambda 129060000 2581200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16943e+03 1.17681e+04 1.32173e+01 6.17858e+01 -8.88301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39510e+04 -1.48101e+04 -1.22579e+05 3.01459e+04 -9.24328e+04 Temperature Pressure (bar) Constr. rmsd 2.95252e+02 5.73897e+01 1.92684e-04 DD step 129064999 load imb.: force 22.4% Step Time Lambda 129065000 2581300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08810e+03 1.20166e+04 1.27303e+01 5.15813e+01 -8.96867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39439e+04 -1.50295e+04 -1.23491e+05 3.03950e+04 -9.30962e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 1.97425e+01 1.90737e-04 DD step 129069999 load imb.: force 25.1% Step Time Lambda 129070000 2581400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08602e+03 1.19175e+04 2.21327e+01 6.94954e+01 -8.89845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43187e+04 -1.50124e+04 -1.23220e+05 3.06521e+04 -9.25682e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 1.47471e+02 2.05015e-04 DD step 129074999 load imb.: force 22.8% Step Time Lambda 129075000 2581500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13489e+03 1.20138e+04 1.51773e+01 5.59322e+01 -8.96807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37199e+04 -1.51594e+04 -1.23340e+05 3.06098e+04 -9.27304e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -2.70783e+01 1.93045e-04 DD step 129079999 load imb.: force 23.5% Step Time Lambda 129080000 2581600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15588e+03 1.20705e+04 1.86959e+01 5.02372e+01 -8.98138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40325e+04 -1.50745e+04 -1.23625e+05 3.08769e+04 -9.27486e+04 Temperature Pressure (bar) Constr. rmsd 3.02411e+02 5.59766e+01 1.90075e-04 DD step 129084999 load imb.: force 22.3% Step Time Lambda 129085000 2581700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02014e+03 1.16712e+04 1.35134e+01 5.10925e+01 -8.92965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39196e+04 -1.49176e+04 -1.23378e+05 3.02313e+04 -9.31464e+04 Temperature Pressure (bar) Constr. rmsd 2.96089e+02 -7.44498e+01 1.90733e-04 DD step 129089999 load imb.: force 22.2% Step Time Lambda 129090000 2581800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03881e+03 1.20041e+04 3.10941e+01 7.53748e+01 -8.92629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.52018e+04 -1.23667e+05 3.00922e+04 -9.35747e+04 Temperature Pressure (bar) Constr. rmsd 2.94726e+02 -3.21056e+01 2.00198e-04 DD step 129094999 load imb.: force 21.3% Step Time Lambda 129095000 2581900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11691e+03 1.18935e+04 1.01163e+01 5.82857e+01 -8.92038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34631e+04 -1.50995e+04 -1.22688e+05 3.07520e+04 -9.19356e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 -3.20504e+01 1.94281e-04 DD step 129099999 load imb.: force 23.0% Step Time Lambda 129100000 2582000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26229e+03 1.18890e+04 2.33742e+01 8.20248e+01 -8.99652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41233e+04 -1.51048e+04 -1.23937e+05 3.10059e+04 -9.29307e+04 Temperature Pressure (bar) Constr. rmsd 3.03675e+02 -8.13780e+01 1.98467e-04 DD step 129104999 load imb.: force 22.4% Step Time Lambda 129105000 2582100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11706e+03 1.17416e+04 1.20927e+01 6.97184e+01 -8.91766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40922e+04 -1.50322e+04 -1.23361e+05 3.05490e+04 -9.28116e+04 Temperature Pressure (bar) Constr. rmsd 2.99200e+02 6.19750e+01 1.93627e-04 DD step 129109999 load imb.: force 20.8% Step Time Lambda 129110000 2582200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93154e+03 1.16019e+04 1.25864e+01 6.27596e+01 -8.89629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40893e+04 -1.48734e+04 -1.23317e+05 3.08767e+04 -9.24401e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 -6.58658e+00 1.90731e-04 DD step 129114999 load imb.: force 23.3% Step Time Lambda 129115000 2582300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11233e+03 1.19892e+04 1.54981e+01 5.12888e+01 -8.90846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42060e+04 -1.50693e+04 -1.23192e+05 3.06215e+04 -9.25701e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 3.62054e+00 2.06924e-04 DD step 129119999 load imb.: force 22.0% Step Time Lambda 129120000 2582400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17627e+03 1.17005e+04 1.53173e+01 5.76594e+01 -8.95452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35895e+04 -1.50283e+04 -1.23213e+05 3.07039e+04 -9.25092e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 5.66577e+01 1.97153e-04 DD step 129124999 load imb.: force 21.9% Step Time Lambda 129125000 2582500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06093e+03 1.20142e+04 1.19500e+01 8.11615e+01 -8.89876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.51464e+04 -1.23266e+05 3.04463e+04 -9.28199e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -4.05291e+00 1.98717e-04 DD step 129129999 load imb.: force 25.1% Step Time Lambda 129130000 2582600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07943e+03 1.20172e+04 1.41626e+01 5.39731e+01 -8.88644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45240e+04 -1.51419e+04 -1.23366e+05 3.03396e+04 -9.30259e+04 Temperature Pressure (bar) Constr. rmsd 2.97149e+02 5.99570e+01 1.93449e-04 DD step 129134999 load imb.: force 21.7% Step Time Lambda 129135000 2582700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29233e+03 1.16284e+04 1.56251e+01 7.44140e+01 -8.98805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40302e+04 -1.50526e+04 -1.23953e+05 3.05233e+04 -9.34293e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 9.16286e+00 1.89937e-04 DD step 129139999 load imb.: force 20.9% Step Time Lambda 129140000 2582800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02610e+03 1.19535e+04 1.82394e+01 6.93033e+01 -8.98582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42037e+04 -1.50638e+04 -1.24059e+05 3.06329e+04 -9.34257e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -1.78356e+01 2.00125e-04 DD step 129144999 load imb.: force 18.9% Step Time Lambda 129145000 2582900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85320e+03 1.17680e+04 1.74353e+01 7.99910e+01 -8.98619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32902e+04 -1.49393e+04 -1.23373e+05 3.09719e+04 -9.24009e+04 Temperature Pressure (bar) Constr. rmsd 3.03342e+02 5.91348e+00 2.03346e-04 DD step 129149999 load imb.: force 22.1% Step Time Lambda 129150000 2583000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86755e+03 1.19216e+04 6.89317e+00 5.95507e+01 -8.92376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45527e+04 -1.50808e+04 -1.24015e+05 3.06416e+04 -9.33738e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 -6.51333e+00 2.10630e-04 DD step 129154999 load imb.: force 22.8% Step Time Lambda 129155000 2583100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09244e+03 1.19222e+04 1.57975e+01 6.45962e+01 -8.89304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36703e+04 -1.50972e+04 -1.22603e+05 3.04529e+04 -9.21500e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -9.27025e+01 2.06273e-04 DD step 129159999 load imb.: force 24.0% Step Time Lambda 129160000 2583200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99654e+03 1.18067e+04 2.02541e+01 5.75032e+01 -8.92521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40048e+04 -1.49088e+04 -1.23285e+05 3.04263e+04 -9.28584e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 4.93171e+01 1.95364e-04 DD step 129164999 load imb.: force 20.3% Step Time Lambda 129165000 2583300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21856e+03 1.20034e+04 3.10865e+01 6.65414e+01 -8.96127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37090e+04 -1.51304e+04 -1.23132e+05 3.07393e+04 -9.23931e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 -1.36128e+02 1.97519e-04 DD step 129169999 load imb.: force 26.0% Step Time Lambda 129170000 2583400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03578e+03 1.18574e+04 2.76288e+01 6.41256e+01 -8.97026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.50675e+04 -1.23660e+05 3.10843e+04 -9.25755e+04 Temperature Pressure (bar) Constr. rmsd 3.04443e+02 1.82629e+01 1.93406e-04 DD step 129174999 load imb.: force 21.7% Step Time Lambda 129175000 2583500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13703e+03 1.18285e+04 2.32637e+01 6.11452e+01 -8.87715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32433e+04 -1.51004e+04 -1.22065e+05 3.01391e+04 -9.19261e+04 Temperature Pressure (bar) Constr. rmsd 2.95186e+02 -1.19457e+01 2.04551e-04 DD step 129179999 load imb.: force 24.6% Step Time Lambda 129180000 2583600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10182e+03 1.19097e+04 1.41037e+01 6.28264e+01 -8.88445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45600e+04 -1.50581e+04 -1.23374e+05 3.13157e+04 -9.20584e+04 Temperature Pressure (bar) Constr. rmsd 3.06709e+02 1.65206e+01 1.96188e-04 DD step 129184999 load imb.: force 24.6% Step Time Lambda 129185000 2583700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85693e+03 1.17867e+04 1.99397e+01 4.93427e+01 -8.90865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39344e+04 -1.48437e+04 -1.23152e+05 3.07662e+04 -9.23855e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 9.11971e+01 1.98915e-04 DD step 129189999 load imb.: force 22.3% Step Time Lambda 129190000 2583800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01648e+03 1.20160e+04 1.41490e+01 6.39282e+01 -8.93463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38806e+04 -1.51340e+04 -1.23250e+05 3.08592e+04 -9.23912e+04 Temperature Pressure (bar) Constr. rmsd 3.02238e+02 6.70223e+01 2.00719e-04 Writing checkpoint, step 129190540 at Sat Apr 4 23:54:02 2015 DD step 129194999 load imb.: force 21.5% Step Time Lambda 129195000 2583900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05920e+03 1.18569e+04 9.22026e+00 7.40683e+01 -8.93182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39665e+04 -1.50902e+04 -1.23375e+05 3.05797e+04 -9.27957e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 -1.00640e+02 1.90226e-04 DD step 129199999 load imb.: force 25.0% Step Time Lambda 129200000 2584000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09304e+03 1.18857e+04 2.25535e+01 4.02510e+01 -8.92466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41804e+04 -1.50874e+04 -1.23473e+05 3.01383e+04 -9.33346e+04 Temperature Pressure (bar) Constr. rmsd 2.95178e+02 -1.06117e+02 1.93207e-04 DD step 129204999 load imb.: force 23.3% Step Time Lambda 129205000 2584100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06839e+03 1.20182e+04 1.36380e+01 6.50154e+01 -8.85948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42639e+04 -1.50635e+04 -1.22757e+05 3.03524e+04 -9.24046e+04 Temperature Pressure (bar) Constr. rmsd 2.97274e+02 -3.29349e+01 2.08562e-04 DD step 129209999 load imb.: force 20.5% Step Time Lambda 129210000 2584200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16903e+03 1.18292e+04 2.32502e+01 5.78291e+01 -8.88552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39899e+04 -1.50201e+04 -1.22786e+05 3.02477e+04 -9.25382e+04 Temperature Pressure (bar) Constr. rmsd 2.96250e+02 1.31899e+02 1.80864e-04 DD step 129214999 load imb.: force 24.9% Step Time Lambda 129215000 2584300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20490e+03 1.19602e+04 2.10352e+01 7.43939e+01 -8.88082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40444e+04 -1.52468e+04 -1.22839e+05 3.08817e+04 -9.19571e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 7.21351e+01 1.92836e-04 DD step 129219999 load imb.: force 24.9% Step Time Lambda 129220000 2584400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16584e+03 1.18549e+04 2.34365e+01 7.08088e+01 -8.93261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36720e+04 -1.50041e+04 -1.22887e+05 3.09428e+04 -9.19444e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 1.60640e+01 1.97709e-04 DD step 129224999 load imb.: force 25.2% Step Time Lambda 129225000 2584500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89706e+03 1.18564e+04 1.61712e+01 5.29479e+01 -8.88891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41106e+04 -1.49674e+04 -1.23144e+05 3.01007e+04 -9.30438e+04 Temperature Pressure (bar) Constr. rmsd 2.94809e+02 3.16210e+01 1.83026e-04 DD step 129229999 load imb.: force 24.2% Step Time Lambda 129230000 2584600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97908e+03 1.18592e+04 1.97246e+01 7.19901e+01 -8.89882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33449e+04 -1.50400e+04 -1.22443e+05 3.05235e+04 -9.19197e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 -9.38612e+01 1.91028e-04 DD step 129234999 load imb.: force 23.7% Step Time Lambda 129235000 2584700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95129e+03 1.20201e+04 3.08301e+01 6.05269e+01 -8.90544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38475e+04 -1.50649e+04 -1.22904e+05 3.08350e+04 -9.20690e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 -3.03175e+01 2.08633e-04 DD step 129239999 load imb.: force 23.5% Step Time Lambda 129240000 2584800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99728e+03 1.17535e+04 2.49249e+01 8.51783e+01 -8.94585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34980e+04 -1.49927e+04 -1.23088e+05 3.05977e+04 -9.24906e+04 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 -2.53806e+01 1.95668e-04 DD step 129244999 load imb.: force 22.6% Step Time Lambda 129245000 2584900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12303e+03 1.19839e+04 2.20861e+01 7.43294e+01 -8.93521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36041e+04 -1.50489e+04 -1.22802e+05 3.04248e+04 -9.23769e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 9.13544e+01 1.92817e-04 DD step 129249999 load imb.: force 23.7% Step Time Lambda 129250000 2585000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23863e+03 1.17752e+04 1.28223e+01 4.92154e+01 -8.95153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37703e+04 -1.50786e+04 -1.23288e+05 3.06815e+04 -9.26069e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 -5.49232e+00 1.87539e-04 DD step 129254999 load imb.: force 23.7% Step Time Lambda 129255000 2585100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97872e+03 1.19921e+04 1.35779e+01 6.77774e+01 -8.93354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36336e+04 -1.51072e+04 -1.23024e+05 3.07569e+04 -9.22671e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 -1.58610e+01 1.88765e-04 DD step 129259999 load imb.: force 25.3% Step Time Lambda 129260000 2585200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99608e+03 1.19331e+04 7.47828e+00 7.59036e+01 -8.99462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38463e+04 -1.50283e+04 -1.23808e+05 3.07890e+04 -9.30192e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -1.92079e+01 1.89243e-04 DD step 129264999 load imb.: force 24.1% Step Time Lambda 129265000 2585300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95323e+03 1.16512e+04 1.41409e+01 6.50821e+01 -8.87480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32637e+04 -1.48250e+04 -1.22153e+05 3.07806e+04 -9.13724e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 -4.08665e+01 1.96969e-04 DD step 129269999 load imb.: force 26.3% Step Time Lambda 129270000 2585400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86877e+03 1.19628e+04 1.55670e+01 7.32768e+01 -8.92008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37844e+04 -1.50929e+04 -1.23158e+05 3.03120e+04 -9.28455e+04 Temperature Pressure (bar) Constr. rmsd 2.96879e+02 3.51423e+01 2.02579e-04 DD step 129274999 load imb.: force 18.9% Step Time Lambda 129275000 2585500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98487e+03 1.18554e+04 2.06078e+01 5.98214e+01 -8.93081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44333e+04 -1.51060e+04 -1.23927e+05 3.02937e+04 -9.36329e+04 Temperature Pressure (bar) Constr. rmsd 2.96700e+02 5.10676e+01 1.97662e-04 DD step 129279999 load imb.: force 21.1% Step Time Lambda 129280000 2585600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07133e+03 1.16300e+04 1.15363e+01 5.60418e+01 -8.91817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40288e+04 -1.49667e+04 -1.23408e+05 3.11521e+04 -9.22563e+04 Temperature Pressure (bar) Constr. rmsd 3.05107e+02 -1.80196e+01 1.95538e-04 DD step 129284999 load imb.: force 25.2% Step Time Lambda 129285000 2585700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86135e+03 1.18894e+04 2.91402e+01 5.37734e+01 -8.88318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43573e+04 -1.49899e+04 -1.23345e+05 3.02814e+04 -9.30640e+04 Temperature Pressure (bar) Constr. rmsd 2.96580e+02 2.09358e+01 2.04540e-04 DD step 129289999 load imb.: force 20.4% Step Time Lambda 129290000 2585800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22043e+03 1.20115e+04 1.96293e+01 6.87078e+01 -9.01240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35591e+04 -1.51166e+04 -1.23479e+05 3.02713e+04 -9.32081e+04 Temperature Pressure (bar) Constr. rmsd 2.96481e+02 -3.76671e+01 1.88941e-04 DD step 129294999 load imb.: force 18.9% Step Time Lambda 129295000 2585900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16203e+03 1.18686e+04 3.65279e+01 7.62884e+01 -8.90251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37303e+04 -1.50275e+04 -1.22639e+05 3.08763e+04 -9.17631e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 -9.38585e+01 1.97556e-04 DD step 129299999 load imb.: force 24.3% Step Time Lambda 129300000 2586000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17731e+03 1.19182e+04 2.52973e+01 4.56356e+01 -8.94083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41588e+04 -1.50669e+04 -1.23467e+05 3.12846e+04 -9.21829e+04 Temperature Pressure (bar) Constr. rmsd 3.06405e+02 5.50250e+01 1.97259e-04 DD step 129304999 load imb.: force 26.9% Step Time Lambda 129305000 2586100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01787e+03 1.21177e+04 1.63513e+01 7.71433e+01 -8.86701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46670e+04 -1.50740e+04 -1.23182e+05 3.06905e+04 -9.24915e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 7.83338e+01 1.96755e-04 DD step 129309999 load imb.: force 25.7% Step Time Lambda 129310000 2586200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03252e+03 1.20201e+04 1.28645e+01 4.54654e+01 -8.88256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37531e+04 -1.49527e+04 -1.22420e+05 3.04095e+04 -9.20110e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 3.49365e+01 1.94407e-04 DD step 129314999 load imb.: force 21.5% Step Time Lambda 129315000 2586300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02421e+03 1.17139e+04 1.49986e+01 4.74398e+01 -8.90998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37313e+04 -1.49210e+04 -1.22952e+05 3.04814e+04 -9.24702e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 -6.08635e+01 1.97738e-04 DD step 129319999 load imb.: force 24.1% Step Time Lambda 129320000 2586400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19733e+03 1.19126e+04 2.01695e+01 6.83366e+01 -8.91390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.50709e+04 -1.23304e+05 3.10635e+04 -9.22404e+04 Temperature Pressure (bar) Constr. rmsd 3.04239e+02 1.21894e+01 1.96004e-04 DD step 129324999 load imb.: force 23.3% Step Time Lambda 129325000 2586500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08386e+03 1.19827e+04 2.35138e+01 5.64629e+01 -8.95009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39684e+04 -1.51396e+04 -1.23462e+05 3.11757e+04 -9.22867e+04 Temperature Pressure (bar) Constr. rmsd 3.05338e+02 3.74063e+01 1.96654e-04 DD step 129329999 load imb.: force 23.6% Step Time Lambda 129330000 2586600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16107e+03 1.20614e+04 3.44630e+01 7.01713e+01 -8.92160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42993e+04 -1.51354e+04 -1.23324e+05 3.06644e+04 -9.26592e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 3.53075e+01 1.96767e-04 DD step 129334999 load imb.: force 20.6% Step Time Lambda 129335000 2586700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86335e+03 1.17403e+04 1.02469e+01 4.55567e+01 -8.93752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41123e+04 -1.48913e+04 -1.23719e+05 3.06752e+04 -9.30442e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 4.44183e+01 1.87982e-04 DD step 129339999 load imb.: force 25.4% Step Time Lambda 129340000 2586800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03860e+03 1.18557e+04 2.48870e+01 8.27818e+01 -8.88759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44938e+04 -1.51125e+04 -1.23480e+05 3.11014e+04 -9.23789e+04 Temperature Pressure (bar) Constr. rmsd 3.04611e+02 8.09847e+01 1.85073e-04 DD step 129344999 load imb.: force 22.7% Step Time Lambda 129345000 2586900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01996e+03 1.18091e+04 2.65281e+01 4.61901e+01 -8.91286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42296e+04 -1.49370e+04 -1.23393e+05 3.07578e+04 -9.26356e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 2.24634e+01 1.83381e-04 DD step 129349999 load imb.: force 21.4% Step Time Lambda 129350000 2587000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00885e+03 1.17795e+04 1.02703e+01 5.24474e+01 -8.87082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40712e+04 -1.49452e+04 -1.22874e+05 3.03024e+04 -9.25711e+04 Temperature Pressure (bar) Constr. rmsd 2.96785e+02 8.07672e+01 1.96589e-04 DD step 129354999 load imb.: force 25.4% Step Time Lambda 129355000 2587100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09748e+03 1.19163e+04 2.04139e+01 6.34676e+01 -8.95383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41459e+04 -1.49492e+04 -1.23536e+05 3.05392e+04 -9.29965e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 1.22217e+01 1.99785e-04 DD step 129359999 load imb.: force 24.1% Step Time Lambda 129360000 2587200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12275e+03 1.20420e+04 2.00636e+01 7.55478e+01 -8.92590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39443e+04 -1.51196e+04 -1.23063e+05 3.06573e+04 -9.24052e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 4.89484e+01 1.96221e-04 DD step 129364999 load imb.: force 26.9% Step Time Lambda 129365000 2587300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13412e+03 1.18481e+04 1.50765e+01 6.82266e+01 -8.95306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39248e+04 -1.50216e+04 -1.23412e+05 3.05936e+04 -9.28180e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -1.27317e+01 1.91292e-04 DD step 129369999 load imb.: force 21.3% Step Time Lambda 129370000 2587400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15881e+03 1.20405e+04 2.93657e+01 6.49065e+01 -8.90296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44405e+04 -1.52485e+04 -1.23425e+05 3.06863e+04 -9.27388e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -7.26443e+00 1.92114e-04 DD step 129374999 load imb.: force 22.9% Step Time Lambda 129375000 2587500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09704e+03 1.17522e+04 2.56526e+01 5.74401e+01 -8.93241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37790e+04 -1.49467e+04 -1.23117e+05 3.13019e+04 -9.18155e+04 Temperature Pressure (bar) Constr. rmsd 3.06574e+02 2.28022e+01 2.00214e-04 DD step 129379999 load imb.: force 21.8% Step Time Lambda 129380000 2587600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02716e+03 1.16671e+04 1.96251e+01 5.20654e+01 -8.92098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34742e+04 -1.49116e+04 -1.22830e+05 3.09296e+04 -9.19001e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 7.45955e+01 2.01654e-04 DD step 129384999 load imb.: force 26.8% Step Time Lambda 129385000 2587700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28851e+03 1.16455e+04 1.98266e+01 7.29789e+01 -8.93419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34885e+04 -1.50090e+04 -1.22813e+05 3.05567e+04 -9.22559e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 1.69540e+01 1.91677e-04 DD step 129389999 load imb.: force 22.9% Step Time Lambda 129390000 2587800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04109e+03 1.17921e+04 3.17224e+01 7.15604e+01 -8.91540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33424e+04 -1.49731e+04 -1.22533e+05 3.10143e+04 -9.15187e+04 Temperature Pressure (bar) Constr. rmsd 3.03758e+02 -8.52430e+01 1.90015e-04 DD step 129394999 load imb.: force 25.9% Step Time Lambda 129395000 2587900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20303e+03 1.18190e+04 2.28951e+01 4.72603e+01 -8.96779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42629e+04 -1.49227e+04 -1.23771e+05 3.05239e+04 -9.32474e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 8.93899e+01 1.92937e-04 DD step 129399999 load imb.: force 22.7% Step Time Lambda 129400000 2588000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20294e+03 1.20447e+04 1.73284e+01 5.42322e+01 -8.90227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43739e+04 -1.50899e+04 -1.23167e+05 3.04277e+04 -9.27396e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 -8.08538e+01 2.02973e-04 DD step 129404999 load imb.: force 21.8% Step Time Lambda 129405000 2588100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99409e+03 1.19149e+04 2.16880e+01 5.39109e+01 -8.93930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38059e+04 -1.50692e+04 -1.23283e+05 3.05781e+04 -9.27054e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 2.60413e+01 1.99482e-04 DD step 129409999 load imb.: force 22.3% Step Time Lambda 129410000 2588200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00371e+03 1.19455e+04 1.72640e+01 8.52011e+01 -8.85127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47550e+04 -1.49532e+04 -1.23169e+05 3.06347e+04 -9.25345e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 -4.09063e+01 1.96385e-04 DD step 129414999 load imb.: force 25.7% Step Time Lambda 129415000 2588300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23340e+03 1.19573e+04 2.45416e+01 4.82211e+01 -9.02669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38138e+04 -1.50814e+04 -1.23899e+05 3.10696e+04 -9.28290e+04 Temperature Pressure (bar) Constr. rmsd 3.04299e+02 5.38473e+01 2.11427e-04 DD step 129419999 load imb.: force 22.4% Step Time Lambda 129420000 2588400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17568e+03 1.16934e+04 1.98079e+01 5.26085e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38867e+04 -1.50015e+04 -1.23179e+05 3.06315e+04 -9.25471e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 1.08940e+02 2.07059e-04 DD step 129424999 load imb.: force 22.1% Step Time Lambda 129425000 2588500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00805e+03 1.22125e+04 1.57907e+01 8.57680e+01 -8.91092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46170e+04 -1.52429e+04 -1.23647e+05 3.07048e+04 -9.29421e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 1.43270e+02 1.96889e-04 DD step 129429999 load imb.: force 23.3% Step Time Lambda 129430000 2588600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98928e+03 1.19109e+04 1.72389e+01 4.15470e+01 -8.95938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39213e+04 -1.50225e+04 -1.23579e+05 3.07690e+04 -9.28096e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 1.28005e+01 1.98748e-04 DD step 129434999 load imb.: force 22.7% Step Time Lambda 129435000 2588700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99527e+03 1.16939e+04 2.29140e+01 6.06406e+01 -8.94306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40094e+04 -1.49194e+04 -1.23587e+05 3.08319e+04 -9.27548e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 8.06439e+01 2.00773e-04 DD step 129439999 load imb.: force 22.9% Step Time Lambda 129440000 2588800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96592e+03 1.19362e+04 1.03833e+01 8.23611e+01 -8.89805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45057e+04 -1.51812e+04 -1.23673e+05 3.05380e+04 -9.31346e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -1.86738e+01 1.88517e-04 DD step 129444999 load imb.: force 22.5% Step Time Lambda 129445000 2588900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07139e+03 1.16329e+04 1.65300e+01 4.41329e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32413e+04 -1.48440e+04 -1.22625e+05 3.09181e+04 -9.17064e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 -7.15105e+01 2.01059e-04 DD step 129449999 load imb.: force 23.7% Step Time Lambda 129450000 2589000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15663e+03 1.19904e+04 2.39560e+01 6.62545e+01 -8.88383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45438e+04 -1.52357e+04 -1.23381e+05 3.02625e+04 -9.31181e+04 Temperature Pressure (bar) Constr. rmsd 2.96394e+02 -6.64404e+01 1.90866e-04 DD step 129454999 load imb.: force 23.7% Step Time Lambda 129455000 2589100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03746e+03 1.19561e+04 1.15880e+01 6.88644e+01 -8.90670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44892e+04 -1.50157e+04 -1.23498e+05 3.09163e+04 -9.25816e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 -1.13185e+01 1.99702e-04 DD step 129459999 load imb.: force 19.4% Step Time Lambda 129460000 2589200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24104e+03 1.19817e+04 1.99014e+01 5.63362e+01 -8.94246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39006e+04 -1.50925e+04 -1.23119e+05 3.04849e+04 -9.26339e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 7.69327e+00 1.96980e-04 DD step 129464999 load imb.: force 22.5% Step Time Lambda 129465000 2589300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93301e+03 1.17147e+04 1.54672e+01 4.98287e+01 -8.92906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33909e+04 -1.49110e+04 -1.22879e+05 3.07430e+04 -9.21364e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -2.75046e+01 1.95076e-04 DD step 129469999 load imb.: force 22.1% Step Time Lambda 129470000 2589400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78757e+03 1.17926e+04 1.08893e+01 6.88864e+01 -8.89096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35620e+04 -1.49054e+04 -1.22717e+05 3.06958e+04 -9.20213e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 1.85478e+01 1.93002e-04 DD step 129474999 load imb.: force 26.2% Step Time Lambda 129475000 2589500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99280e+03 1.18750e+04 1.73125e+01 1.01352e+02 -8.92756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40459e+04 -1.49601e+04 -1.23295e+05 3.05434e+04 -9.27518e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 -5.67418e+01 1.93655e-04 DD step 129479999 load imb.: force 28.3% Step Time Lambda 129480000 2589600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98005e+03 1.22420e+04 1.64801e+01 7.32655e+01 -8.95741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.52800e+04 -1.24015e+05 3.08418e+04 -9.31735e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 1.01177e+02 1.87396e-04 DD step 129484999 load imb.: force 21.4% Step Time Lambda 129485000 2589700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04201e+03 1.20001e+04 2.80429e+01 4.72712e+01 -8.95225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39697e+04 -1.51016e+04 -1.23476e+05 3.11647e+04 -9.23118e+04 Temperature Pressure (bar) Constr. rmsd 3.05230e+02 1.39945e+01 1.94667e-04 DD step 129489999 load imb.: force 23.0% Step Time Lambda 129490000 2589800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87763e+03 1.19040e+04 2.03639e+01 6.07598e+01 -8.88432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36410e+04 -1.49894e+04 -1.22611e+05 3.05471e+04 -9.20637e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -5.02696e+01 2.03044e-04 DD step 129494999 load imb.: force 23.4% Step Time Lambda 129495000 2589900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89834e+03 1.18934e+04 1.01060e+01 7.94414e+01 -8.95828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35728e+04 -1.49154e+04 -1.23190e+05 3.14953e+04 -9.16944e+04 Temperature Pressure (bar) Constr. rmsd 3.08469e+02 1.28876e+01 2.05156e-04 DD step 129499999 load imb.: force 26.7% Step Time Lambda 129500000 2590000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95292e+03 1.18044e+04 1.50578e+01 5.72808e+01 -8.93897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42832e+04 -1.49443e+04 -1.23788e+05 3.10984e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 3.04581e+02 -5.04635e+00 2.12875e-04 DD step 129504999 load imb.: force 25.2% Step Time Lambda 129505000 2590100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03801e+03 1.19624e+04 3.14543e+01 7.49451e+01 -8.93658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34436e+04 -1.50410e+04 -1.22744e+05 3.11073e+04 -9.16362e+04 Temperature Pressure (bar) Constr. rmsd 3.04669e+02 -1.74748e+02 2.10417e-04 DD step 129509999 load imb.: force 21.5% Step Time Lambda 129510000 2590200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95336e+03 1.20776e+04 7.06590e+00 4.47675e+01 -8.94956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39313e+04 -1.50927e+04 -1.23437e+05 3.04386e+04 -9.29982e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 -4.23692e+00 1.95761e-04 DD step 129514999 load imb.: force 23.4% Step Time Lambda 129515000 2590300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05114e+03 1.19087e+04 2.04198e+01 5.85618e+01 -8.89794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39101e+04 -1.50680e+04 -1.22919e+05 3.06642e+04 -9.22545e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 -4.50361e+00 1.89940e-04 DD step 129519999 load imb.: force 26.8% Step Time Lambda 129520000 2590400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07268e+03 1.19626e+04 1.52935e+01 4.87579e+01 -8.89545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37992e+04 -1.49815e+04 -1.22636e+05 3.08909e+04 -9.17451e+04 Temperature Pressure (bar) Constr. rmsd 3.02549e+02 -6.41818e+01 2.00071e-04 DD step 129524999 load imb.: force 22.8% Step Time Lambda 129525000 2590500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06367e+03 1.19960e+04 9.51267e+00 7.27550e+01 -8.92218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39216e+04 -1.50748e+04 -1.23076e+05 3.08016e+04 -9.22746e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 -1.05025e+02 1.96397e-04 DD step 129529999 load imb.: force 23.7% Step Time Lambda 129530000 2590600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95317e+03 1.19639e+04 8.93627e+00 6.20599e+01 -8.95168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40521e+04 -1.51264e+04 -1.23707e+05 3.11371e+04 -9.25701e+04 Temperature Pressure (bar) Constr. rmsd 3.04960e+02 3.89314e+01 1.93057e-04 DD step 129534999 load imb.: force 25.9% Step Time Lambda 129535000 2590700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03934e+03 1.16894e+04 8.87640e+00 5.63987e+01 -8.94755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34086e+04 -1.48924e+04 -1.22982e+05 3.06610e+04 -9.23215e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 1.50407e+01 1.93082e-04 DD step 129539999 load imb.: force 22.0% Step Time Lambda 129540000 2590800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83408e+03 1.18537e+04 1.02886e+01 6.59401e+01 -8.90651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40267e+04 -1.49905e+04 -1.23318e+05 3.04701e+04 -9.28481e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 -1.71245e+01 1.98424e-04 DD step 129544999 load imb.: force 23.2% Step Time Lambda 129545000 2590900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05899e+03 1.17959e+04 1.52636e+01 7.21390e+01 -8.91004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35357e+04 -1.51431e+04 -1.22837e+05 3.09188e+04 -9.19182e+04 Temperature Pressure (bar) Constr. rmsd 3.02822e+02 -3.82372e+01 1.96475e-04 DD step 129549999 load imb.: force 26.5% Step Time Lambda 129550000 2591000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30424e+03 1.20343e+04 1.82423e+01 5.53719e+01 -8.92139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43587e+04 -1.53081e+04 -1.23468e+05 3.03462e+04 -9.31222e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 1.03938e+01 1.92574e-04 DD step 129554999 load imb.: force 25.0% Step Time Lambda 129555000 2591100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97673e+03 1.19275e+04 1.62888e+01 5.07318e+01 -8.92838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39183e+04 -1.50256e+04 -1.23256e+05 3.08153e+04 -9.24412e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 8.94117e+01 2.06238e-04 DD step 129559999 load imb.: force 23.6% Step Time Lambda 129560000 2591200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08279e+03 1.21265e+04 2.02733e+01 6.70547e+01 -8.90975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44416e+04 -1.52105e+04 -1.23453e+05 3.08647e+04 -9.25883e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 -1.15575e+02 1.91050e-04 DD step 129564999 load imb.: force 22.9% Step Time Lambda 129565000 2591300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94499e+03 1.18678e+04 1.70619e+01 5.65510e+01 -8.94551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37757e+04 -1.49888e+04 -1.23333e+05 3.02805e+04 -9.30527e+04 Temperature Pressure (bar) Constr. rmsd 2.96570e+02 -6.84331e+01 1.91274e-04 DD step 129569999 load imb.: force 26.3% Step Time Lambda 129570000 2591400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91141e+03 1.18546e+04 9.65777e+00 6.90652e+01 -8.96759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37765e+04 -1.48714e+04 -1.23479e+05 3.08064e+04 -9.26726e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 3.17846e+01 1.98944e-04 DD step 129574999 load imb.: force 21.1% Step Time Lambda 129575000 2591500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09431e+03 1.18804e+04 2.09750e+01 4.12774e+01 -8.90880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41970e+04 -1.50213e+04 -1.23269e+05 3.09329e+04 -9.23365e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 5.14000e+01 2.05505e-04 DD step 129579999 load imb.: force 24.2% Step Time Lambda 129580000 2591600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03163e+03 1.20978e+04 2.21679e+01 6.32300e+01 -8.89191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40131e+04 -1.50962e+04 -1.22814e+05 3.04688e+04 -9.23447e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 -2.24187e+01 2.02011e-04 DD step 129584999 load imb.: force 23.8% Step Time Lambda 129585000 2591700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.19474e+04 2.95709e+01 5.26674e+01 -8.88343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38230e+04 -1.50399e+04 -1.22571e+05 3.07271e+04 -9.18435e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 -1.52744e+01 2.04723e-04 DD step 129589999 load imb.: force 22.8% Step Time Lambda 129590000 2591800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07515e+03 1.18436e+04 2.44596e+01 5.79812e+01 -8.93181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35504e+04 -1.50077e+04 -1.22875e+05 3.07517e+04 -9.21235e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 -3.81683e+00 1.91485e-04 DD step 129594999 load imb.: force 23.2% Step Time Lambda 129595000 2591900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83488e+03 1.20343e+04 1.26808e+01 4.98186e+01 -8.92067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40761e+04 -1.49886e+04 -1.23340e+05 3.06853e+04 -9.26545e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 6.04467e+01 1.87221e-04 DD step 129599999 load imb.: force 23.0% Step Time Lambda 129600000 2592000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90661e+03 1.19148e+04 1.88525e+01 8.45061e+01 -8.89956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37331e+04 -1.50012e+04 -1.22805e+05 3.01922e+04 -9.26129e+04 Temperature Pressure (bar) Constr. rmsd 2.95706e+02 2.87467e+01 1.94447e-04 DD step 129604999 load imb.: force 24.7% Step Time Lambda 129605000 2592100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02754e+03 1.17525e+04 6.69484e+00 7.43020e+01 -8.93255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32182e+04 -1.47812e+04 -1.22464e+05 3.09333e+04 -9.15305e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 -1.68755e+01 2.02890e-04 DD step 129609999 load imb.: force 25.0% Step Time Lambda 129610000 2592200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14902e+03 1.18905e+04 1.41197e+01 5.90549e+01 -8.90935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34806e+04 -1.49393e+04 -1.22401e+05 3.05057e+04 -9.18951e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 1.20720e+02 2.08552e-04 DD step 129614999 load imb.: force 23.0% Step Time Lambda 129615000 2592300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05598e+03 1.17011e+04 2.59573e+01 7.21359e+01 -8.93079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36384e+04 -1.50194e+04 -1.23111e+05 3.04507e+04 -9.26599e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 6.22079e+00 2.03221e-04 DD step 129619999 load imb.: force 26.3% Step Time Lambda 129620000 2592400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11761e+03 1.18366e+04 2.79703e+01 7.09460e+01 -8.83476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37480e+04 -1.49110e+04 -1.21953e+05 3.05995e+04 -9.13538e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 -2.03201e+00 1.95061e-04 DD step 129624999 load imb.: force 22.2% Step Time Lambda 129625000 2592500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92517e+03 1.18137e+04 1.96352e+01 6.03459e+01 -8.94871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43322e+04 -1.49388e+04 -1.23939e+05 3.07577e+04 -9.31815e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 -6.00903e-01 1.89241e-04 DD step 129629999 load imb.: force 25.6% Step Time Lambda 129630000 2592600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04764e+03 1.18063e+04 2.15967e+01 9.46073e+01 -8.90120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41336e+04 -1.51407e+04 -1.23316e+05 3.08453e+04 -9.24710e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 -2.16724e+01 1.96788e-04 DD step 129634999 load imb.: force 26.3% Step Time Lambda 129635000 2592700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03127e+03 1.18862e+04 8.39818e+00 5.99134e+01 -8.94392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41544e+04 -1.51137e+04 -1.23722e+05 3.06075e+04 -9.31141e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 4.37831e+01 1.92930e-04 DD step 129639999 load imb.: force 23.3% Step Time Lambda 129640000 2592800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92416e+03 1.18398e+04 1.05095e+01 6.61491e+01 -8.90151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.50298e+04 -1.23411e+05 3.04532e+04 -9.29574e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 -9.63407e+00 1.93540e-04 DD step 129644999 load imb.: force 24.8% Step Time Lambda 129645000 2592900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03041e+03 1.19854e+04 7.81237e+00 5.50535e+01 -8.91935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39527e+04 -1.49976e+04 -1.23065e+05 3.08348e+04 -9.22304e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 -3.03754e+01 1.97261e-04 DD step 129649999 load imb.: force 22.7% Step Time Lambda 129650000 2593000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19500e+03 1.20540e+04 1.81637e+01 8.21926e+01 -8.94792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41973e+04 -1.51536e+04 -1.23481e+05 3.08956e+04 -9.25851e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 5.92114e+00 1.96536e-04 Writing checkpoint, step 129654820 at Sun Apr 5 00:09:02 2015 DD step 129654999 load imb.: force 23.4% Step Time Lambda 129655000 2593100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22027e+03 1.19610e+04 1.39783e+01 5.35863e+01 -8.88594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43643e+04 -1.51443e+04 -1.23119e+05 3.08373e+04 -9.22819e+04 Temperature Pressure (bar) Constr. rmsd 3.02024e+02 5.46890e+01 1.98628e-04 DD step 129659999 load imb.: force 24.5% Step Time Lambda 129660000 2593200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88247e+03 1.19263e+04 2.08648e+01 5.36714e+01 -8.89869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34484e+04 -1.50108e+04 -1.22563e+05 3.06016e+04 -9.19612e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 2.79076e+01 1.94601e-04 DD step 129664999 load imb.: force 22.5% Step Time Lambda 129665000 2593300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21290e+03 1.18532e+04 2.41033e+01 4.77448e+01 -8.93999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37770e+04 -1.51176e+04 -1.23157e+05 3.09410e+04 -9.22157e+04 Temperature Pressure (bar) Constr. rmsd 3.03039e+02 -1.24075e+01 2.06656e-04 DD step 129669999 load imb.: force 22.2% Step Time Lambda 129670000 2593400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09979e+03 1.17744e+04 1.54212e+01 7.62003e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37095e+04 -1.49665e+04 -1.23092e+05 3.07753e+04 -9.23168e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 8.99333e+01 1.98571e-04 DD step 129674999 load imb.: force 24.8% Step Time Lambda 129675000 2593500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12308e+03 1.18974e+04 1.18433e+01 8.34890e+01 -8.91360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45529e+04 -1.52725e+04 -1.23846e+05 3.06457e+04 -9.31998e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 3.63996e+01 1.99869e-04 DD step 129679999 load imb.: force 23.7% Step Time Lambda 129680000 2593600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98865e+03 1.20385e+04 2.03833e+01 6.08244e+01 -8.97041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41094e+04 -1.50157e+04 -1.23721e+05 3.04194e+04 -9.33014e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 -3.11767e+00 1.97401e-04 DD step 129684999 load imb.: force 22.7% Step Time Lambda 129685000 2593700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95607e+03 1.18895e+04 1.31394e+01 5.67997e+01 -8.94082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38758e+04 -1.50148e+04 -1.23383e+05 3.00215e+04 -9.33618e+04 Temperature Pressure (bar) Constr. rmsd 2.94034e+02 3.94463e+01 1.97731e-04 DD step 129689999 load imb.: force 22.2% Step Time Lambda 129690000 2593800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15529e+03 1.19860e+04 1.01501e+01 5.24051e+01 -8.92531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44709e+04 -1.49679e+04 -1.23488e+05 3.06555e+04 -9.28326e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 -3.23565e+01 2.00724e-04 DD step 129694999 load imb.: force 24.9% Step Time Lambda 129695000 2593900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94648e+03 1.19214e+04 1.34840e+01 5.68180e+01 -8.97214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37715e+04 -1.50051e+04 -1.23560e+05 3.05710e+04 -9.29887e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 -7.48072e+01 1.92965e-04 DD step 129699999 load imb.: force 26.4% Step Time Lambda 129700000 2594000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93554e+03 1.19790e+04 1.53141e+01 4.65785e+01 -8.94668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.50190e+04 -1.24119e+05 3.09006e+04 -9.32183e+04 Temperature Pressure (bar) Constr. rmsd 3.02644e+02 2.86452e+01 1.98095e-04 DD step 129704999 load imb.: force 23.8% Step Time Lambda 129705000 2594100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11656e+03 1.19106e+04 1.30462e+01 4.98556e+01 -8.92056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43381e+04 -1.50380e+04 -1.23492e+05 3.04198e+04 -9.30719e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 -1.32365e+01 2.07018e-04 DD step 129709999 load imb.: force 21.6% Step Time Lambda 129710000 2594200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10828e+03 1.17296e+04 1.30438e+01 4.77654e+01 -8.92085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37619e+04 -1.51108e+04 -1.23182e+05 3.06132e+04 -9.25691e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -7.00611e+01 1.88449e-04 DD step 129714999 load imb.: force 23.7% Step Time Lambda 129715000 2594300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00952e+03 1.17856e+04 1.49958e+01 4.42025e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39101e+04 -1.48753e+04 -1.23046e+05 2.98280e+04 -9.32178e+04 Temperature Pressure (bar) Constr. rmsd 2.92138e+02 -1.05329e+02 1.90130e-04 DD step 129719999 load imb.: force 23.9% Step Time Lambda 129720000 2594400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01593e+03 1.19698e+04 1.64297e+01 4.21682e+01 -8.87903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44092e+04 -1.51718e+04 -1.23327e+05 3.08068e+04 -9.25201e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 1.70709e+01 2.02801e-04 DD step 129724999 load imb.: force 24.8% Step Time Lambda 129725000 2594500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96112e+03 1.17591e+04 2.45240e+01 6.42519e+01 -8.87929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36143e+04 -1.50119e+04 -1.22610e+05 3.05043e+04 -9.21059e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 9.32902e+00 2.03444e-04 DD step 129729999 load imb.: force 20.8% Step Time Lambda 129730000 2594600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09058e+03 1.20013e+04 2.68746e+01 5.91535e+01 -8.98199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35942e+04 -1.50473e+04 -1.23283e+05 3.08915e+04 -9.23919e+04 Temperature Pressure (bar) Constr. rmsd 3.02555e+02 -9.23473e+01 1.98097e-04 DD step 129734999 load imb.: force 21.7% Step Time Lambda 129735000 2594700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83583e+03 1.20055e+04 1.50771e+01 6.81145e+01 -8.89265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41843e+04 -1.49585e+04 -1.23145e+05 3.06693e+04 -9.24755e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 -1.81358e+01 2.00002e-04 DD step 129739999 load imb.: force 23.8% Step Time Lambda 129740000 2594800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87773e+03 1.19909e+04 3.02486e+01 7.69100e+01 -8.94136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42933e+04 -1.49701e+04 -1.23701e+05 3.07093e+04 -9.29919e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 9.26019e+00 2.06680e-04 DD step 129744999 load imb.: force 22.5% Step Time Lambda 129745000 2594900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00118e+03 1.19417e+04 1.18929e+01 7.59819e+01 -8.95809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33771e+04 -1.49428e+04 -1.22870e+05 3.02279e+04 -9.26421e+04 Temperature Pressure (bar) Constr. rmsd 2.96055e+02 -1.25243e+01 1.95237e-04 DD step 129749999 load imb.: force 22.3% Step Time Lambda 129750000 2595000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09890e+03 1.18366e+04 1.53664e+01 7.02092e+01 -9.00203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38243e+04 -1.51488e+04 -1.23972e+05 3.04918e+04 -9.34805e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 -7.57824e+00 1.91670e-04 DD step 129754999 load imb.: force 21.9% Step Time Lambda 129755000 2595100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95105e+03 1.22584e+04 1.14642e+01 6.13838e+01 -8.96536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45021e+04 -1.51595e+04 -1.24033e+05 3.07193e+04 -9.33137e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 2.72110e+01 2.01210e-04 DD step 129759999 load imb.: force 21.5% Step Time Lambda 129760000 2595200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93672e+03 1.20097e+04 1.02908e+01 5.56830e+01 -8.96069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35704e+04 -1.49505e+04 -1.23115e+05 3.04190e+04 -9.26965e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 -1.50736e+02 1.98333e-04 DD step 129764999 load imb.: force 23.7% Step Time Lambda 129765000 2595300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06759e+03 1.18850e+04 1.33293e+01 7.84248e+01 -8.95942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38421e+04 -1.49398e+04 -1.23332e+05 3.10795e+04 -9.22523e+04 Temperature Pressure (bar) Constr. rmsd 3.04396e+02 -1.98245e+01 2.02402e-04 DD step 129769999 load imb.: force 22.2% Step Time Lambda 129770000 2595400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91421e+03 1.19843e+04 2.36996e+01 4.74214e+01 -8.89338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41395e+04 -1.50235e+04 -1.23127e+05 3.08038e+04 -9.23233e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 1.28268e+00 1.87607e-04 DD step 129774999 load imb.: force 23.9% Step Time Lambda 129775000 2595500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10142e+03 1.19001e+04 1.45523e+01 6.40293e+01 -8.93215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40130e+04 -1.51070e+04 -1.23361e+05 3.04265e+04 -9.29350e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 4.84358e+01 2.07207e-04 DD step 129779999 load imb.: force 21.4% Step Time Lambda 129780000 2595600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22077e+03 1.17175e+04 2.66377e+01 5.64160e+01 -8.94546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41442e+04 -1.49862e+04 -1.23564e+05 3.08774e+04 -9.26863e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 3.10053e+01 1.94951e-04 DD step 129784999 load imb.: force 22.5% Step Time Lambda 129785000 2595700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05412e+03 1.16492e+04 9.16738e+00 5.30183e+01 -8.90459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38112e+04 -1.50069e+04 -1.23099e+05 3.03514e+04 -9.27471e+04 Temperature Pressure (bar) Constr. rmsd 2.97265e+02 1.24367e-01 1.93368e-04 DD step 129789999 load imb.: force 22.8% Step Time Lambda 129790000 2595800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89237e+03 1.19905e+04 1.66033e+01 8.91957e+01 -8.96485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37063e+04 -1.49083e+04 -1.23274e+05 3.05094e+04 -9.27651e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 -5.57546e+01 1.86331e-04 DD step 129794999 load imb.: force 23.8% Step Time Lambda 129795000 2595900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04281e+03 1.17114e+04 2.77842e+01 4.35239e+01 -8.95656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34771e+04 -1.49007e+04 -1.23118e+05 3.09047e+04 -9.22132e+04 Temperature Pressure (bar) Constr. rmsd 3.02684e+02 -1.79604e+00 1.93483e-04 DD step 129799999 load imb.: force 19.4% Step Time Lambda 129800000 2596000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26534e+03 1.18215e+04 2.97195e+01 6.35655e+01 -8.89703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36345e+04 -1.50013e+04 -1.22426e+05 3.03767e+04 -9.20492e+04 Temperature Pressure (bar) Constr. rmsd 2.97513e+02 7.24267e+00 1.99077e-04 DD step 129804999 load imb.: force 24.1% Step Time Lambda 129805000 2596100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97556e+03 1.19808e+04 2.18659e+01 4.79373e+01 -8.89649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35722e+04 -1.48584e+04 -1.22369e+05 3.05011e+04 -9.18683e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 2.30218e+01 1.98581e-04 DD step 129809999 load imb.: force 25.5% Step Time Lambda 129810000 2596200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04654e+03 1.16390e+04 2.68440e+01 4.71143e+01 -8.99397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32966e+04 -1.49145e+04 -1.23391e+05 3.06445e+04 -9.27468e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 1.81435e+01 1.96920e-04 DD step 129814999 load imb.: force 21.8% Step Time Lambda 129815000 2596300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82028e+03 1.18527e+04 5.53103e+00 6.81052e+01 -8.91403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44646e+04 -1.49253e+04 -1.23784e+05 3.06537e+04 -9.31299e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -5.74068e+01 1.91554e-04 DD step 129819999 load imb.: force 24.6% Step Time Lambda 129820000 2596400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95338e+03 1.20124e+04 2.04330e+01 5.62602e+01 -8.86026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33804e+04 -1.50644e+04 -1.22005e+05 3.07516e+04 -9.12533e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 -5.23207e+01 1.88391e-04 DD step 129824999 load imb.: force 21.8% Step Time Lambda 129825000 2596500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11201e+03 1.18838e+04 5.89546e+00 4.81123e+01 -8.89214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45700e+04 -1.51564e+04 -1.23598e+05 3.04178e+04 -9.31802e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 1.16207e+01 1.94371e-04 DD step 129829999 load imb.: force 22.1% Step Time Lambda 129830000 2596600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24514e+03 1.20685e+04 1.96637e+01 4.80177e+01 -8.87302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43658e+04 -1.52814e+04 -1.22996e+05 3.07920e+04 -9.22042e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 3.88383e+01 1.96275e-04 DD step 129834999 load imb.: force 21.0% Step Time Lambda 129835000 2596700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99398e+03 1.20206e+04 1.25218e+01 6.12640e+01 -8.91342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45090e+04 -1.50381e+04 -1.23593e+05 3.12121e+04 -9.23809e+04 Temperature Pressure (bar) Constr. rmsd 3.05694e+02 -1.11675e+02 1.90918e-04 DD step 129839999 load imb.: force 24.9% Step Time Lambda 129840000 2596800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92393e+03 1.22306e+04 2.99382e+01 9.01327e+01 -8.93407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.51444e+04 -1.23369e+05 3.04067e+04 -9.29618e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 9.99091e+01 1.88478e-04 DD step 129844999 load imb.: force 23.9% Step Time Lambda 129845000 2596900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09195e+03 1.17760e+04 2.18383e+01 6.07620e+01 -8.92269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35880e+04 -1.48696e+04 -1.22734e+05 3.07631e+04 -9.19708e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 8.01010e-02 2.00480e-04 DD step 129849999 load imb.: force 28.7% Step Time Lambda 129850000 2597000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17591e+03 1.18384e+04 9.12797e+00 4.48253e+01 -8.92914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31858e+04 -1.50696e+04 -1.22479e+05 3.05972e+04 -9.18815e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 -1.23693e+01 1.98185e-04 DD step 129854999 load imb.: force 23.8% Step Time Lambda 129855000 2597100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16649e+03 1.19842e+04 1.44724e+01 7.33408e+01 -8.95114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36930e+04 -1.50935e+04 -1.23059e+05 3.07292e+04 -9.23302e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 -4.42094e+01 2.03696e-04 DD step 129859999 load imb.: force 22.1% Step Time Lambda 129860000 2597200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17519e+03 1.17044e+04 3.68799e+01 8.37781e+01 -8.98122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37158e+04 -1.49633e+04 -1.23491e+05 3.03154e+04 -9.31757e+04 Temperature Pressure (bar) Constr. rmsd 2.96913e+02 -2.92057e+01 2.01117e-04 DD step 129864999 load imb.: force 25.6% Step Time Lambda 129865000 2597300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00155e+03 1.21074e+04 2.00994e+01 6.17472e+01 -8.93983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39865e+04 -1.51150e+04 -1.23309e+05 3.09687e+04 -9.23402e+04 Temperature Pressure (bar) Constr. rmsd 3.03311e+02 6.57210e+01 1.97078e-04 DD step 129869999 load imb.: force 21.3% Step Time Lambda 129870000 2597400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15073e+03 1.17597e+04 1.42781e+01 6.95832e+01 -9.00044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32478e+04 -1.49102e+04 -1.23168e+05 3.11412e+04 -9.20269e+04 Temperature Pressure (bar) Constr. rmsd 3.05000e+02 1.90035e+00 2.13398e-04 DD step 129874999 load imb.: force 23.2% Step Time Lambda 129875000 2597500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21542e+03 1.19048e+04 2.67187e+01 4.52712e+01 -8.96009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33655e+04 -1.51249e+04 -1.22899e+05 3.04082e+04 -9.24908e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 -2.13576e+01 1.94472e-04 DD step 129879999 load imb.: force 22.7% Step Time Lambda 129880000 2597600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04652e+03 1.16743e+04 8.61153e+00 5.48667e+01 -8.91391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37531e+04 -1.49023e+04 -1.23010e+05 3.05473e+04 -9.24630e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 5.09319e+01 1.89083e-04 DD step 129884999 load imb.: force 22.2% Step Time Lambda 129885000 2597700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12826e+03 1.21785e+04 2.00071e+01 5.67273e+01 -8.91607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40069e+04 -1.51315e+04 -1.22916e+05 3.03611e+04 -9.25546e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 -3.55842e+01 2.04075e-04 DD step 129889999 load imb.: force 20.5% Step Time Lambda 129890000 2597800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86495e+03 1.20544e+04 2.10301e+01 9.52868e+01 -8.89849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36169e+04 -1.49333e+04 -1.22500e+05 3.09884e+04 -9.15111e+04 Temperature Pressure (bar) Constr. rmsd 3.03504e+02 -8.87938e+01 1.92209e-04 DD step 129894999 load imb.: force 24.4% Step Time Lambda 129895000 2597900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91824e+03 1.19603e+04 1.74117e+01 5.74541e+01 -8.88895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38932e+04 -1.50115e+04 -1.22841e+05 3.06837e+04 -9.21571e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -1.04502e+02 1.99169e-04 DD step 129899999 load imb.: force 20.1% Step Time Lambda 129900000 2598000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03448e+03 1.18533e+04 2.07519e+01 5.33071e+01 -8.89004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44429e+04 -1.48668e+04 -1.23248e+05 3.00737e+04 -9.31744e+04 Temperature Pressure (bar) Constr. rmsd 2.94546e+02 1.17416e+02 1.92330e-04 DD step 129904999 load imb.: force 23.2% Step Time Lambda 129905000 2598100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87356e+03 1.18758e+04 1.62811e+01 3.79927e+01 -8.90009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38709e+04 -1.50426e+04 -1.23111e+05 3.04708e+04 -9.26399e+04 Temperature Pressure (bar) Constr. rmsd 2.98435e+02 -6.71988e+01 2.00326e-04 DD step 129909999 load imb.: force 20.3% Step Time Lambda 129910000 2598200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18953e+03 1.19781e+04 2.05655e+01 3.32167e+01 -8.90461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.50328e+04 -1.23224e+05 3.05736e+04 -9.26500e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 -5.00176e+01 1.96629e-04 DD step 129914999 load imb.: force 22.6% Step Time Lambda 129915000 2598300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99275e+03 1.19788e+04 2.10839e+01 3.43225e+01 -8.90871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40932e+04 -1.50313e+04 -1.23185e+05 3.09170e+04 -9.22678e+04 Temperature Pressure (bar) Constr. rmsd 3.02804e+02 1.58858e+01 1.94840e-04 DD step 129919999 load imb.: force 19.6% Step Time Lambda 129920000 2598400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05935e+03 1.20913e+04 1.47907e+01 7.21795e+01 -8.96118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35582e+04 -1.51535e+04 -1.23086e+05 3.03747e+04 -9.27113e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 -1.34567e+02 1.91949e-04 DD step 129924999 load imb.: force 26.4% Step Time Lambda 129925000 2598500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93232e+03 1.19360e+04 9.40917e+00 5.76825e+01 -8.88917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39770e+04 -1.48964e+04 -1.22830e+05 3.05590e+04 -9.22707e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 -1.52291e+01 1.91482e-04 DD step 129929999 load imb.: force 20.9% Step Time Lambda 129930000 2598600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14801e+03 1.18538e+04 1.90127e+01 3.42402e+01 -8.93735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41231e+04 -1.50954e+04 -1.23537e+05 3.04771e+04 -9.30599e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -3.66320e+01 1.97174e-04 DD step 129934999 load imb.: force 24.0% Step Time Lambda 129935000 2598700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06723e+03 1.19694e+04 1.05929e+01 5.31359e+01 -8.98312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33694e+04 -1.49499e+04 -1.23050e+05 3.08299e+04 -9.22203e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 -4.94280e+01 1.90529e-04 DD step 129939999 load imb.: force 23.9% Step Time Lambda 129940000 2598800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04154e+03 1.17594e+04 2.35969e+01 7.26183e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35713e+04 -1.49175e+04 -1.22823e+05 3.04713e+04 -9.23521e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 5.07125e+01 1.92098e-04 DD step 129944999 load imb.: force 22.4% Step Time Lambda 129945000 2598900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09801e+03 1.18912e+04 1.35750e+01 5.68659e+01 -8.90713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39324e+04 -1.50629e+04 -1.23007e+05 3.07840e+04 -9.22230e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 -5.25337e+01 2.04405e-04 DD step 129949999 load imb.: force 21.3% Step Time Lambda 129950000 2599000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96898e+03 1.19724e+04 2.49132e+01 5.11519e+01 -8.90741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40488e+04 -1.50332e+04 -1.23139e+05 3.06136e+04 -9.25250e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 3.98314e+01 1.90790e-04 DD step 129954999 load imb.: force 21.6% Step Time Lambda 129955000 2599100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02671e+03 1.15498e+04 9.61591e+00 7.16709e+01 -8.92485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31870e+04 -1.48689e+04 -1.22647e+05 3.08877e+04 -9.17589e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 8.09141e+00 1.92866e-04 DD step 129959999 load imb.: force 20.9% Step Time Lambda 129960000 2599200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97591e+03 1.19207e+04 1.43910e+01 6.03430e+01 -8.84927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38123e+04 -1.51258e+04 -1.22459e+05 3.05179e+04 -9.19415e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 3.48500e+01 1.99781e-04 DD step 129964999 load imb.: force 22.7% Step Time Lambda 129965000 2599300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09219e+03 1.21409e+04 2.09702e+01 6.79254e+01 -8.95827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43398e+04 -1.51313e+04 -1.23732e+05 3.01392e+04 -9.35926e+04 Temperature Pressure (bar) Constr. rmsd 2.95186e+02 -6.10583e+01 1.98871e-04 DD step 129969999 load imb.: force 24.9% Step Time Lambda 129970000 2599400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96795e+03 1.17439e+04 1.80158e+01 7.96595e+01 -8.95969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35537e+04 -1.49449e+04 -1.23286e+05 3.04854e+04 -9.28005e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 -1.02469e+01 2.05014e-04 DD step 129974999 load imb.: force 23.2% Step Time Lambda 129975000 2599500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15997e+03 1.18182e+04 1.28206e+01 8.31553e+01 -8.96303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33652e+04 -1.49965e+04 -1.22918e+05 3.13941e+04 -9.15237e+04 Temperature Pressure (bar) Constr. rmsd 3.07477e+02 -3.75640e+01 1.90336e-04 DD step 129979999 load imb.: force 22.6% Step Time Lambda 129980000 2599600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01033e+03 1.19460e+04 1.61377e+01 5.27896e+01 -8.93806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34955e+04 -1.49092e+04 -1.22760e+05 3.06955e+04 -9.20645e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 3.30282e+01 1.95849e-04 DD step 129984999 load imb.: force 22.1% Step Time Lambda 129985000 2599700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03338e+03 1.18513e+04 1.18057e+01 5.21507e+01 -8.90423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.49394e+04 -1.22950e+05 3.09637e+04 -9.19863e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 -1.93629e+01 2.03127e-04 DD step 129989999 load imb.: force 25.4% Step Time Lambda 129990000 2599800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94374e+03 1.20210e+04 4.02222e+01 5.03309e+01 -8.87618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38797e+04 -1.50546e+04 -1.22641e+05 3.04346e+04 -9.22062e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -2.62066e+01 1.98914e-04 DD step 129994999 load imb.: force 21.6% Step Time Lambda 129995000 2599900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09017e+03 1.21957e+04 1.92992e+01 7.69190e+01 -8.96809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.50375e+04 -1.23275e+05 2.99060e+04 -9.33690e+04 Temperature Pressure (bar) Constr. rmsd 2.92903e+02 -9.79613e+01 1.99431e-04 DD step 129999999 load imb.: force 20.5% Step Time Lambda 130000000 2600000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22907e+03 1.19803e+04 3.21081e+01 5.93897e+01 -8.93151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43032e+04 -1.50745e+04 -1.23392e+05 3.10200e+04 -9.23720e+04 Temperature Pressure (bar) Constr. rmsd 3.03813e+02 1.09981e+02 2.02955e-04 DD step 130004999 load imb.: force 22.6% Step Time Lambda 130005000 2600100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01994e+03 1.20510e+04 1.83310e+01 5.92891e+01 -8.92349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35459e+04 -1.49717e+04 -1.22604e+05 3.04637e+04 -9.21402e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 -2.38164e+01 2.00940e-04 DD step 130009999 load imb.: force 24.0% Step Time Lambda 130010000 2600200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03657e+03 1.17202e+04 1.28953e+01 6.31887e+01 -8.87718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36835e+04 -1.49846e+04 -1.22607e+05 3.07528e+04 -9.18542e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -5.29486e+01 1.96385e-04 DD step 130014999 load imb.: force 22.6% Step Time Lambda 130015000 2600300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84305e+03 1.18631e+04 2.08778e+01 6.54886e+01 -8.93784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42281e+04 -1.50067e+04 -1.23821e+05 3.01094e+04 -9.37112e+04 Temperature Pressure (bar) Constr. rmsd 2.94895e+02 2.57781e+01 1.87313e-04 DD step 130019999 load imb.: force 22.1% Step Time Lambda 130020000 2600400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09452e+03 1.17906e+04 8.78950e+00 6.42550e+01 -8.97830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37611e+04 -1.51324e+04 -1.23718e+05 3.06031e+04 -9.31152e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 -2.38499e+01 2.01714e-04 DD step 130024999 load imb.: force 24.4% Step Time Lambda 130025000 2600500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14719e+03 1.19421e+04 1.29509e+01 6.17570e+01 -8.94285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38500e+04 -1.50247e+04 -1.23139e+05 3.05526e+04 -9.25866e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 8.36986e+01 2.00635e-04 DD step 130029999 load imb.: force 21.8% Step Time Lambda 130030000 2600600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85256e+03 1.19908e+04 2.00496e+01 4.21073e+01 -8.92756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41028e+04 -1.50347e+04 -1.23508e+05 3.07894e+04 -9.27181e+04 Temperature Pressure (bar) Constr. rmsd 3.01555e+02 -2.00873e+00 1.95625e-04 DD step 130034999 load imb.: force 22.0% Step Time Lambda 130035000 2600700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96137e+03 1.21523e+04 1.44204e+01 4.82095e+01 -8.97526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42978e+04 -1.51148e+04 -1.23989e+05 3.03555e+04 -9.36335e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 -5.70083e+01 1.95234e-04 DD step 130039999 load imb.: force 22.1% Step Time Lambda 130040000 2600800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02985e+03 1.20768e+04 9.77049e+00 6.30265e+01 -8.91784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41981e+04 -1.51699e+04 -1.23367e+05 3.09159e+04 -9.24511e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 6.29539e+01 2.07071e-04 DD step 130044999 load imb.: force 21.3% Step Time Lambda 130045000 2600900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83146e+03 1.19185e+04 7.88106e+00 6.75938e+01 -8.90583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37771e+04 -1.48691e+04 -1.22879e+05 3.07052e+04 -9.21738e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -8.50907e+01 1.93120e-04 DD step 130049999 load imb.: force 21.8% Step Time Lambda 130050000 2601000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84679e+03 1.18694e+04 1.54995e+01 5.97253e+01 -8.93092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35079e+04 -1.48651e+04 -1.22891e+05 3.08853e+04 -9.20055e+04 Temperature Pressure (bar) Constr. rmsd 3.02494e+02 -2.25435e+01 1.80532e-04 DD step 130054999 load imb.: force 21.7% Step Time Lambda 130055000 2601100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06449e+03 1.20770e+04 2.19630e+01 5.17045e+01 -8.91531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40814e+04 -1.51366e+04 -1.23156e+05 3.09095e+04 -9.22465e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 -4.51734e-01 2.02604e-04 DD step 130059999 load imb.: force 22.8% Step Time Lambda 130060000 2601200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93559e+03 1.19199e+04 1.47235e+01 5.31324e+01 -8.89611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42039e+04 -1.50818e+04 -1.23323e+05 3.09765e+04 -9.23470e+04 Temperature Pressure (bar) Constr. rmsd 3.03387e+02 -9.75062e+00 2.03147e-04 DD step 130064999 load imb.: force 21.6% Step Time Lambda 130065000 2601300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05593e+03 1.18676e+04 7.58906e+00 5.85309e+01 -8.95828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36143e+04 -1.49603e+04 -1.23168e+05 3.01461e+04 -9.30216e+04 Temperature Pressure (bar) Constr. rmsd 2.95255e+02 -3.55124e+01 1.92652e-04 DD step 130069999 load imb.: force 22.9% Step Time Lambda 130070000 2601400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95687e+03 1.17746e+04 1.53901e+01 3.84615e+01 -8.92245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32915e+04 -1.49306e+04 -1.22661e+05 3.05364e+04 -9.21249e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 2.58697e+01 1.95058e-04 DD step 130074999 load imb.: force 20.3% Step Time Lambda 130075000 2601500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06652e+03 1.20559e+04 1.67403e+01 4.16222e+01 -8.95234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39938e+04 -1.50830e+04 -1.23419e+05 3.08514e+04 -9.25680e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 5.52995e+01 2.08461e-04 DD step 130079999 load imb.: force 22.7% Step Time Lambda 130080000 2601600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21305e+03 1.17607e+04 2.18577e+01 7.31187e+01 -8.95580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31588e+04 -1.48887e+04 -1.22537e+05 3.11525e+04 -9.13842e+04 Temperature Pressure (bar) Constr. rmsd 3.05111e+02 2.61299e+01 1.96925e-04 DD step 130084999 load imb.: force 21.7% Step Time Lambda 130085000 2601700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90073e+03 1.18592e+04 2.30340e+01 5.26246e+01 -8.90234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42690e+04 -1.48980e+04 -1.23355e+05 3.05049e+04 -9.28500e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 3.60830e+01 1.94268e-04 DD step 130089999 load imb.: force 21.7% Step Time Lambda 130090000 2601800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00895e+03 1.18956e+04 1.54883e+01 7.53189e+01 -8.89890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41161e+04 -1.49458e+04 -1.23056e+05 3.02454e+04 -9.28102e+04 Temperature Pressure (bar) Constr. rmsd 2.96226e+02 1.18256e+02 1.98689e-04 DD step 130094999 load imb.: force 25.0% Step Time Lambda 130095000 2601900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89820e+03 1.20309e+04 2.68581e+01 5.38170e+01 -8.92003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51788e+04 -1.50852e+04 -1.24454e+05 3.03675e+04 -9.40870e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 1.34800e+01 2.03306e-04 DD step 130099999 load imb.: force 24.2% Step Time Lambda 130100000 2602000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07112e+03 1.20256e+04 1.89426e+01 4.49204e+01 -8.93383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44057e+04 -1.51079e+04 -1.23691e+05 3.04358e+04 -9.32555e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -2.62281e+01 2.00326e-04 DD step 130104999 load imb.: force 23.1% Step Time Lambda 130105000 2602100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02860e+03 1.17431e+04 1.29277e+01 4.33138e+01 -8.83528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34837e+04 -1.49302e+04 -1.21939e+05 3.03471e+04 -9.15916e+04 Temperature Pressure (bar) Constr. rmsd 2.97223e+02 -5.56506e+01 1.96904e-04 DD step 130109999 load imb.: force 21.5% Step Time Lambda 130110000 2602200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94509e+03 1.19014e+04 1.97923e+01 6.79033e+01 -8.91404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38694e+04 -1.48484e+04 -1.22924e+05 3.11283e+04 -9.17956e+04 Temperature Pressure (bar) Constr. rmsd 3.04874e+02 1.31504e+02 2.03171e-04 DD step 130114999 load imb.: force 20.4% Step Time Lambda 130115000 2602300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10201e+03 1.17139e+04 1.75565e+01 4.00303e+01 -8.93687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36489e+04 -1.50280e+04 -1.23172e+05 3.08961e+04 -9.22760e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 -9.54208e+00 2.00174e-04 Writing checkpoint, step 130119045 at Sun Apr 5 00:24:02 2015 DD step 130119999 load imb.: force 25.3% Step Time Lambda 130120000 2602400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21884e+03 1.18235e+04 1.51758e+01 5.63721e+01 -8.96221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36071e+04 -1.49754e+04 -1.23091e+05 3.08751e+04 -9.22157e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 -1.45300e+01 2.01481e-04 DD step 130124999 load imb.: force 27.1% Step Time Lambda 130125000 2602500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87386e+03 1.17922e+04 1.34706e+01 5.93117e+01 -8.98041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38785e+04 -1.49662e+04 -1.23910e+05 3.07535e+04 -9.31565e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -5.77821e+00 1.89167e-04 DD step 130129999 load imb.: force 21.1% Step Time Lambda 130130000 2602600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97172e+03 1.17786e+04 1.56380e+01 7.49876e+01 -8.94528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32949e+04 -1.48485e+04 -1.22755e+05 3.09977e+04 -9.17576e+04 Temperature Pressure (bar) Constr. rmsd 3.03594e+02 5.30719e+01 2.09224e-04 DD step 130134999 load imb.: force 19.9% Step Time Lambda 130135000 2602700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01861e+03 1.16512e+04 1.22507e+01 6.62799e+01 -8.93524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34317e+04 -1.49116e+04 -1.22947e+05 3.06564e+04 -9.22910e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -1.26193e+01 2.02278e-04 DD step 130139999 load imb.: force 22.5% Step Time Lambda 130140000 2602800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13737e+03 1.19650e+04 2.02016e+01 5.41519e+01 -8.88716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41084e+04 -1.51163e+04 -1.22919e+05 3.09779e+04 -9.19415e+04 Temperature Pressure (bar) Constr. rmsd 3.03401e+02 6.89276e+00 2.06424e-04 DD step 130144999 load imb.: force 25.4% Step Time Lambda 130145000 2602900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17168e+03 1.19704e+04 1.45794e+01 5.43035e+01 -8.96622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39080e+04 -1.50991e+04 -1.23458e+05 3.04242e+04 -9.30341e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -7.28978e+01 2.03102e-04 DD step 130149999 load imb.: force 25.4% Step Time Lambda 130150000 2603000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94873e+03 1.18995e+04 1.55062e+01 4.88500e+01 -8.89171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40094e+04 -1.50113e+04 -1.23025e+05 3.11060e+04 -9.19192e+04 Temperature Pressure (bar) Constr. rmsd 3.04655e+02 8.94806e+00 1.98151e-04 DD step 130154999 load imb.: force 28.3% Step Time Lambda 130155000 2603100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90129e+03 1.18569e+04 1.75542e+01 8.71833e+01 -8.90559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35375e+04 -1.50243e+04 -1.22755e+05 3.06860e+04 -9.20688e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 1.06930e+01 1.96325e-04 DD step 130159999 load imb.: force 24.5% Step Time Lambda 130160000 2603200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00845e+03 1.18062e+04 1.09157e+01 4.55560e+01 -8.92630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40134e+04 -1.49918e+04 -1.23397e+05 3.08326e+04 -9.25645e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 -1.63600e+00 2.03553e-04 DD step 130164999 load imb.: force 23.3% Step Time Lambda 130165000 2603300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87154e+03 1.21027e+04 1.16635e+01 5.88637e+01 -8.85621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45064e+04 -1.50274e+04 -1.23051e+05 3.12009e+04 -9.18504e+04 Temperature Pressure (bar) Constr. rmsd 3.05585e+02 5.02602e+01 2.04308e-04 DD step 130169999 load imb.: force 21.7% Step Time Lambda 130170000 2603400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11246e+03 1.19630e+04 2.47155e+01 6.09087e+01 -8.93457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40454e+04 -1.50909e+04 -1.23321e+05 3.11839e+04 -9.21370e+04 Temperature Pressure (bar) Constr. rmsd 3.05418e+02 -7.17188e+01 2.10955e-04 DD step 130174999 load imb.: force 22.6% Step Time Lambda 130175000 2603500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26626e+03 1.16805e+04 1.14043e+01 7.16125e+01 -8.92128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37996e+04 -1.50769e+04 -1.23059e+05 3.03554e+04 -9.27041e+04 Temperature Pressure (bar) Constr. rmsd 2.97304e+02 3.41964e+00 1.89332e-04 DD step 130179999 load imb.: force 26.9% Step Time Lambda 130180000 2603600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91637e+03 1.18024e+04 1.86244e+01 5.95120e+01 -8.88076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36225e+04 -1.48328e+04 -1.22466e+05 3.01301e+04 -9.23360e+04 Temperature Pressure (bar) Constr. rmsd 2.95098e+02 -3.05107e+01 1.84652e-04 DD step 130184999 load imb.: force 23.9% Step Time Lambda 130185000 2603700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17862e+03 1.16493e+04 7.34358e+00 6.41355e+01 -8.90579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34282e+04 -1.50630e+04 -1.22650e+05 3.09722e+04 -9.16775e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 1.71415e+01 1.95558e-04 DD step 130189999 load imb.: force 23.1% Step Time Lambda 130190000 2603800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05288e+03 1.18702e+04 3.09544e+01 6.64800e+01 -8.91083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34621e+04 -1.49393e+04 -1.22489e+05 3.06455e+04 -9.18437e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 5.08957e+01 2.02497e-04 DD step 130194999 load imb.: force 25.1% Step Time Lambda 130195000 2603900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99796e+03 1.17525e+04 9.14917e+00 6.86649e+01 -8.90983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39434e+04 -1.50189e+04 -1.23232e+05 3.07395e+04 -9.24929e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 2.40162e+01 2.09401e-04 DD step 130199999 load imb.: force 21.2% Step Time Lambda 130200000 2604000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04427e+03 1.17248e+04 1.42419e+01 8.57038e+01 -8.89327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36946e+04 -1.48728e+04 -1.22631e+05 3.10163e+04 -9.16147e+04 Temperature Pressure (bar) Constr. rmsd 3.03777e+02 1.16477e+02 1.92076e-04 DD step 130204999 load imb.: force 23.4% Step Time Lambda 130205000 2604100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98492e+03 1.19002e+04 1.67132e+01 8.35318e+01 -8.87082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45251e+04 -1.50258e+04 -1.23274e+05 3.06334e+04 -9.26403e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 4.54918e+01 1.96030e-04 DD step 130209999 load imb.: force 22.6% Step Time Lambda 130210000 2604200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95779e+03 1.20675e+04 3.21010e+01 4.75431e+01 -8.90286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40757e+04 -1.48785e+04 -1.22878e+05 3.04516e+04 -9.24263e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 5.23464e+01 1.94137e-04 DD step 130214999 load imb.: force 23.6% Step Time Lambda 130215000 2604300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19441e+03 1.16708e+04 1.66663e+01 5.73205e+01 -8.96712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35337e+04 -1.49148e+04 -1.23180e+05 3.02612e+04 -9.29193e+04 Temperature Pressure (bar) Constr. rmsd 2.96382e+02 3.78956e+01 1.95474e-04 DD step 130219999 load imb.: force 22.5% Step Time Lambda 130220000 2604400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09084e+03 1.19145e+04 1.18976e+01 6.49567e+01 -8.92545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40165e+04 -1.50017e+04 -1.23190e+05 3.06346e+04 -9.25559e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 3.92600e+00 1.86802e-04 DD step 130224999 load imb.: force 24.3% Step Time Lambda 130225000 2604500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35570e+03 1.17457e+04 1.22647e+01 4.71471e+01 -8.92874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38837e+04 -1.49933e+04 -1.23004e+05 3.07254e+04 -9.22782e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 6.16204e+01 2.23856e-04 DD step 130229999 load imb.: force 24.4% Step Time Lambda 130230000 2604600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94898e+03 1.19783e+04 8.06861e+00 7.17785e+01 -8.93485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46629e+04 -1.49618e+04 -1.23966e+05 3.02747e+04 -9.36914e+04 Temperature Pressure (bar) Constr. rmsd 2.96514e+02 8.73220e+01 1.96122e-04 DD step 130234999 load imb.: force 25.8% Step Time Lambda 130235000 2604700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96565e+03 1.21311e+04 1.01796e+01 7.03799e+01 -8.91375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43438e+04 -1.50601e+04 -1.23364e+05 3.05114e+04 -9.28526e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 2.11818e+01 1.96624e-04 DD step 130239999 load imb.: force 22.6% Step Time Lambda 130240000 2604800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23405e+03 1.17724e+04 8.83628e+00 4.58090e+01 -8.91311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43210e+04 -1.50919e+04 -1.23483e+05 3.04334e+04 -9.30493e+04 Temperature Pressure (bar) Constr. rmsd 2.98068e+02 1.85443e+02 2.03142e-04 DD step 130244999 load imb.: force 22.1% Step Time Lambda 130245000 2604900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13035e+03 1.19768e+04 2.59868e+01 5.34348e+01 -8.98732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36539e+04 -1.50252e+04 -1.23366e+05 3.11163e+04 -9.22495e+04 Temperature Pressure (bar) Constr. rmsd 3.04756e+02 1.10330e+02 2.12528e-04 DD step 130249999 load imb.: force 23.9% Step Time Lambda 130250000 2605000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86807e+03 1.19429e+04 2.43871e+01 6.89906e+01 -8.90299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41839e+04 -1.49590e+04 -1.23268e+05 3.09117e+04 -9.23567e+04 Temperature Pressure (bar) Constr. rmsd 3.02753e+02 -1.26516e-01 1.94027e-04 DD step 130254999 load imb.: force 21.0% Step Time Lambda 130255000 2605100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10314e+03 1.19377e+04 1.43803e+01 4.54460e+01 -8.93054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33682e+04 -1.50231e+04 -1.22596e+05 3.08202e+04 -9.17759e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 -9.16302e+01 2.02173e-04 DD step 130259999 load imb.: force 24.6% Step Time Lambda 130260000 2605200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95960e+03 1.21051e+04 1.97504e+01 5.03480e+01 -8.95029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43971e+04 -1.50188e+04 -1.23784e+05 3.06138e+04 -9.31702e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 -1.01952e+01 1.92188e-04 DD step 130264999 load imb.: force 23.6% Step Time Lambda 130265000 2605300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05551e+03 1.19822e+04 1.45984e+01 5.36232e+01 -8.94166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42802e+04 -1.50596e+04 -1.23650e+05 3.03423e+04 -9.33082e+04 Temperature Pressure (bar) Constr. rmsd 2.97176e+02 -5.34168e+01 2.02276e-04 DD step 130269999 load imb.: force 24.3% Step Time Lambda 130270000 2605400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19107e+03 1.21930e+04 1.06731e+01 5.06685e+01 -8.90584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44823e+04 -1.52000e+04 -1.23295e+05 3.10408e+04 -9.22545e+04 Temperature Pressure (bar) Constr. rmsd 3.04017e+02 -6.56536e+01 1.87050e-04 DD step 130274999 load imb.: force 21.0% Step Time Lambda 130275000 2605500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99279e+03 1.20655e+04 1.72701e+01 5.47169e+01 -8.95397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32636e+04 -1.49854e+04 -1.22658e+05 3.06116e+04 -9.20468e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -8.90878e+01 1.93786e-04 DD step 130279999 load imb.: force 20.2% Step Time Lambda 130280000 2605600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04967e+03 1.22699e+04 1.35490e+01 5.35399e+01 -8.93635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49474e+04 -1.51038e+04 -1.24028e+05 3.05287e+04 -9.34992e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 1.06374e+01 1.92907e-04 DD step 130284999 load imb.: force 23.2% Step Time Lambda 130285000 2605700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10091e+03 1.18869e+04 1.32843e+01 5.03373e+01 -8.92739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44466e+04 -1.49901e+04 -1.23659e+05 3.06595e+04 -9.29998e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 4.26786e+01 1.90589e-04 DD step 130289999 load imb.: force 20.7% Step Time Lambda 130290000 2605800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05993e+03 1.17400e+04 3.06334e+01 9.78655e+01 -8.89258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39793e+04 -1.50683e+04 -1.23045e+05 3.06066e+04 -9.24383e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 9.48150e+01 2.06363e-04 DD step 130294999 load imb.: force 21.5% Step Time Lambda 130295000 2605900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74019e+03 1.20799e+04 9.27253e+00 6.13155e+01 -8.91211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43849e+04 -1.50350e+04 -1.23650e+05 3.03116e+04 -9.33387e+04 Temperature Pressure (bar) Constr. rmsd 2.96875e+02 6.10763e+01 1.93986e-04 DD step 130299999 load imb.: force 21.6% Step Time Lambda 130300000 2606000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06526e+03 1.18645e+04 7.85707e+00 5.89432e+01 -8.90944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43310e+04 -1.49900e+04 -1.23419e+05 3.08885e+04 -9.25304e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 -3.92118e+01 1.99560e-04 DD step 130304999 load imb.: force 24.7% Step Time Lambda 130305000 2606100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08645e+03 1.18132e+04 1.82627e+01 4.82458e+01 -8.83316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37583e+04 -1.50446e+04 -1.22168e+05 3.07369e+04 -9.14314e+04 Temperature Pressure (bar) Constr. rmsd 3.01040e+02 5.04620e+01 1.98525e-04 DD step 130309999 load imb.: force 28.8% Step Time Lambda 130310000 2606200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06363e+03 1.19662e+04 9.82445e+00 5.99338e+01 -8.89895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37817e+04 -1.51374e+04 -1.22809e+05 3.02784e+04 -9.25306e+04 Temperature Pressure (bar) Constr. rmsd 2.96550e+02 -1.18782e+01 1.94658e-04 DD step 130314999 load imb.: force 25.5% Step Time Lambda 130315000 2606300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07702e+03 1.19200e+04 9.94762e+00 7.02304e+01 -8.94730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37999e+04 -1.49927e+04 -1.23188e+05 3.06714e+04 -9.25171e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 5.10745e+01 1.90060e-04 DD step 130319999 load imb.: force 21.2% Step Time Lambda 130320000 2606400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88001e+03 1.19618e+04 1.19399e+01 5.64718e+01 -8.96780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34860e+04 -1.49605e+04 -1.23214e+05 3.07810e+04 -9.24332e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 -6.25688e+01 1.95477e-04 DD step 130324999 load imb.: force 21.1% Step Time Lambda 130325000 2606500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82407e+03 1.19887e+04 2.58735e+01 6.49488e+01 -8.95539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43813e+04 -1.50920e+04 -1.24124e+05 3.05665e+04 -9.35570e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 -1.55920e+01 1.95602e-04 DD step 130329999 load imb.: force 22.6% Step Time Lambda 130330000 2606600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15743e+03 1.18355e+04 1.52826e+01 4.80582e+01 -8.92702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41782e+04 -1.51277e+04 -1.23520e+05 3.09113e+04 -9.26085e+04 Temperature Pressure (bar) Constr. rmsd 3.02749e+02 7.31148e+01 1.84573e-04 DD step 130334999 load imb.: force 23.6% Step Time Lambda 130335000 2606700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86817e+03 1.21787e+04 2.53345e+01 4.35519e+01 -8.90126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42221e+04 -1.50357e+04 -1.23155e+05 3.06819e+04 -9.24728e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 -1.08349e+01 2.01193e-04 DD step 130339999 load imb.: force 20.6% Step Time Lambda 130340000 2606800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96620e+03 1.16765e+04 1.10810e+01 4.17158e+01 -8.89998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40250e+04 -1.49473e+04 -1.23277e+05 3.03145e+04 -9.29621e+04 Temperature Pressure (bar) Constr. rmsd 2.96903e+02 -8.97509e+00 1.93853e-04 DD step 130344999 load imb.: force 26.9% Step Time Lambda 130345000 2606900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16057e+03 1.19834e+04 2.61313e+01 6.10336e+01 -8.95403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36282e+04 -1.50381e+04 -1.22975e+05 3.07832e+04 -9.21923e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 -5.08255e+01 1.96521e-04 DD step 130349999 load imb.: force 20.2% Step Time Lambda 130350000 2607000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00915e+03 1.19404e+04 1.40626e+01 5.16777e+01 -8.99191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40342e+04 -1.50221e+04 -1.23960e+05 3.02470e+04 -9.37131e+04 Temperature Pressure (bar) Constr. rmsd 2.96243e+02 4.20589e+01 1.91463e-04 DD step 130354999 load imb.: force 25.0% Step Time Lambda 130355000 2607100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73389e+03 1.18895e+04 2.19199e+01 3.61827e+01 -8.85220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46052e+04 -1.49141e+04 -1.23360e+05 3.09196e+04 -9.24402e+04 Temperature Pressure (bar) Constr. rmsd 3.02830e+02 1.90952e+00 1.89545e-04 DD step 130359999 load imb.: force 27.9% Step Time Lambda 130360000 2607200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08218e+03 1.18479e+04 1.23870e+01 6.89799e+01 -8.89938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43256e+04 -1.49668e+04 -1.23275e+05 3.03084e+04 -9.29663e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 9.94015e+01 1.92040e-04 DD step 130364999 load imb.: force 23.8% Step Time Lambda 130365000 2607300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05151e+03 1.19956e+04 3.35351e+01 7.49899e+01 -8.88277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41408e+04 -1.52442e+04 -1.23057e+05 3.09423e+04 -9.21148e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 -5.44760e+01 1.94810e-04 DD step 130369999 load imb.: force 21.0% Step Time Lambda 130370000 2607400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97267e+03 1.18515e+04 1.04923e+01 7.08998e+01 -8.89136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39501e+04 -1.49836e+04 -1.22942e+05 3.08008e+04 -9.21409e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 -1.04019e+02 1.86132e-04 DD step 130374999 load imb.: force 24.9% Step Time Lambda 130375000 2607500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04164e+03 1.19638e+04 1.12895e+01 6.73824e+01 -8.91945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42272e+04 -1.50710e+04 -1.23409e+05 3.10043e+04 -9.24044e+04 Temperature Pressure (bar) Constr. rmsd 3.03659e+02 1.75704e+01 1.98219e-04 DD step 130379999 load imb.: force 22.2% Step Time Lambda 130380000 2607600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96812e+03 1.18408e+04 9.96529e+00 3.94859e+01 -8.90992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38006e+04 -1.50180e+04 -1.23059e+05 3.05774e+04 -9.24821e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 2.27072e+01 2.07746e-04 DD step 130384999 load imb.: force 28.3% Step Time Lambda 130385000 2607700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15158e+03 1.19836e+04 1.65064e+01 4.41337e+01 -8.89968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37674e+04 -1.49656e+04 -1.22534e+05 3.05380e+04 -9.19961e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 -4.81924e+01 2.01427e-04 DD step 130389999 load imb.: force 23.7% Step Time Lambda 130390000 2607800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09060e+03 1.17755e+04 1.70115e+01 4.84756e+01 -8.94782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34415e+04 -1.49187e+04 -1.22907e+05 3.07004e+04 -9.22063e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 -9.63465e+00 1.94546e-04 DD step 130394999 load imb.: force 24.4% Step Time Lambda 130395000 2607900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91000e+03 1.18071e+04 2.34682e+01 5.88385e+01 -8.95016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33565e+04 -1.50537e+04 -1.23112e+05 3.03744e+04 -9.27380e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 9.04398e+01 1.96319e-04 DD step 130399999 load imb.: force 23.0% Step Time Lambda 130400000 2608000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96730e+03 1.19131e+04 6.52175e+00 5.06880e+01 -8.92997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37405e+04 -1.49673e+04 -1.23070e+05 3.11478e+04 -9.19221e+04 Temperature Pressure (bar) Constr. rmsd 3.05065e+02 -4.67659e+01 2.02771e-04 DD step 130404999 load imb.: force 24.0% Step Time Lambda 130405000 2608100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15346e+03 1.19614e+04 1.67977e+01 5.87959e+01 -8.88453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42326e+04 -1.51227e+04 -1.23010e+05 3.05288e+04 -9.24814e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 4.37243e+01 1.93959e-04 DD step 130409999 load imb.: force 21.2% Step Time Lambda 130410000 2608200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20671e+03 1.17007e+04 1.31889e+01 6.15921e+01 -8.96316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32360e+04 -1.48506e+04 -1.22736e+05 3.07165e+04 -9.20195e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 1.67322e+01 1.88585e-04 DD step 130414999 load imb.: force 23.2% Step Time Lambda 130415000 2608300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06258e+03 1.17501e+04 2.15497e+01 8.02005e+01 -8.93466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38620e+04 -1.50387e+04 -1.23333e+05 3.08510e+04 -9.24819e+04 Temperature Pressure (bar) Constr. rmsd 3.02158e+02 6.07310e+01 1.92579e-04 DD step 130419999 load imb.: force 25.3% Step Time Lambda 130420000 2608400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91410e+03 1.19560e+04 1.14345e+01 5.18850e+01 -8.96168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45123e+04 -1.51098e+04 -1.24305e+05 3.04308e+04 -9.38746e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 3.54284e+00 1.89933e-04 DD step 130424999 load imb.: force 23.8% Step Time Lambda 130425000 2608500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90091e+03 1.16970e+04 2.78087e+01 5.99419e+01 -8.90714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.49262e+04 -1.23318e+05 3.07202e+04 -9.25977e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 3.04570e+01 1.92056e-04 DD step 130429999 load imb.: force 27.1% Step Time Lambda 130430000 2608600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15680e+03 1.20484e+04 3.70936e+01 5.70316e+01 -8.89838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43074e+04 -1.50620e+04 -1.23054e+05 3.06785e+04 -9.23755e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -2.49088e+01 1.93530e-04 DD step 130434999 load imb.: force 22.7% Step Time Lambda 130435000 2608700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11178e+03 1.18247e+04 1.96409e+01 5.22285e+01 -8.96868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41607e+04 -1.51350e+04 -1.23974e+05 3.07548e+04 -9.32193e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 -9.45235e-01 1.96691e-04 DD step 130439999 load imb.: force 21.1% Step Time Lambda 130440000 2608800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89139e+03 1.21523e+04 2.53551e+01 6.94642e+01 -8.93030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46741e+04 -1.50265e+04 -1.23865e+05 3.08718e+04 -9.29933e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -3.49215e+01 2.09696e-04 DD step 130444999 load imb.: force 21.4% Step Time Lambda 130445000 2608900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28677e+03 1.19947e+04 2.64563e+01 6.42486e+01 -8.92002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40154e+04 -1.50858e+04 -1.22929e+05 3.08751e+04 -9.20540e+04 Temperature Pressure (bar) Constr. rmsd 3.02394e+02 6.46850e+01 1.93002e-04 DD step 130449999 load imb.: force 26.9% Step Time Lambda 130450000 2609000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02791e+03 1.17382e+04 1.05976e+01 4.50049e+01 -8.88571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38481e+04 -1.50029e+04 -1.22886e+05 3.06708e+04 -9.22156e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 5.54850e+01 1.89134e-04 DD step 130454999 load imb.: force 27.4% Step Time Lambda 130455000 2609100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95349e+03 1.19183e+04 1.63168e+01 6.33967e+01 -8.97027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38788e+04 -1.50125e+04 -1.23642e+05 3.09947e+04 -9.26478e+04 Temperature Pressure (bar) Constr. rmsd 3.03566e+02 2.74939e+01 1.92293e-04 DD step 130459999 load imb.: force 23.7% Step Time Lambda 130460000 2609200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84477e+03 1.17628e+04 1.75153e+01 7.07846e+01 -8.92845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39108e+04 -1.47735e+04 -1.23273e+05 3.07500e+04 -9.25229e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 9.46292e+01 1.97496e-04 DD step 130464999 load imb.: force 24.3% Step Time Lambda 130465000 2609300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99473e+03 1.16770e+04 1.97945e+01 7.27515e+01 -8.97115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32051e+04 -1.48849e+04 -1.23037e+05 3.08277e+04 -9.22095e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 -3.32336e+01 1.95723e-04 DD step 130469999 load imb.: force 20.9% Step Time Lambda 130470000 2609400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00472e+03 1.18382e+04 1.28065e+01 8.07032e+01 -8.91944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37077e+04 -1.51212e+04 -1.23087e+05 3.11051e+04 -9.19818e+04 Temperature Pressure (bar) Constr. rmsd 3.04647e+02 -5.17403e+01 2.05826e-04 DD step 130474999 load imb.: force 22.9% Step Time Lambda 130475000 2609500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90297e+03 1.20395e+04 2.39721e+01 5.42576e+01 -8.90786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41337e+04 -1.50243e+04 -1.23216e+05 3.10163e+04 -9.21996e+04 Temperature Pressure (bar) Constr. rmsd 3.03777e+02 -2.98735e+01 1.94284e-04 DD step 130479999 load imb.: force 25.5% Step Time Lambda 130480000 2609600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22767e+03 1.19601e+04 1.71497e+01 3.50578e+01 -8.88980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38063e+04 -1.49599e+04 -1.22424e+05 3.08943e+04 -9.15299e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 -1.34126e+01 1.96148e-04 DD step 130484999 load imb.: force 21.9% Step Time Lambda 130485000 2609700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97126e+03 1.20191e+04 1.97885e+01 4.60949e+01 -8.97306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42239e+04 -1.49465e+04 -1.23845e+05 3.09479e+04 -9.28969e+04 Temperature Pressure (bar) Constr. rmsd 3.03107e+02 -4.90801e+01 2.03709e-04 DD step 130489999 load imb.: force 22.3% Step Time Lambda 130490000 2609800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97594e+03 1.19176e+04 9.29234e+00 5.77661e+01 -8.89844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37956e+04 -1.49222e+04 -1.22742e+05 3.00454e+04 -9.26962e+04 Temperature Pressure (bar) Constr. rmsd 2.94268e+02 1.61833e+01 1.89104e-04 DD step 130494999 load imb.: force 24.2% Step Time Lambda 130495000 2609900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01571e+03 1.19414e+04 2.77187e+01 3.79224e+01 -8.88605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45219e+04 -1.49343e+04 -1.23294e+05 3.06504e+04 -9.26435e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 1.38928e+01 1.88180e-04 DD step 130499999 load imb.: force 22.9% Step Time Lambda 130500000 2610000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01144e+03 1.19496e+04 1.31897e+01 5.68025e+01 -8.95862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39609e+04 -1.49410e+04 -1.23457e+05 3.04635e+04 -9.29936e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 3.42838e+01 1.98760e-04 DD step 130504999 load imb.: force 24.5% Step Time Lambda 130505000 2610100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91083e+03 1.18300e+04 2.61582e+01 4.73193e+01 -8.88073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33586e+04 -1.48536e+04 -1.22205e+05 3.07443e+04 -9.14608e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 -4.84289e+01 2.06893e-04 DD step 130509999 load imb.: force 20.7% Step Time Lambda 130510000 2610200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.20260e+04 1.47810e+01 4.83365e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46342e+04 -1.51275e+04 -1.23710e+05 3.07713e+04 -9.29389e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 1.31168e+01 1.98544e-04 DD step 130514999 load imb.: force 21.6% Step Time Lambda 130515000 2610300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88584e+03 1.17589e+04 5.43640e+00 4.09079e+01 -8.90658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34601e+04 -1.49759e+04 -1.22811e+05 3.06324e+04 -9.21783e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 6.38868e+00 1.95224e-04 DD step 130519999 load imb.: force 20.8% Step Time Lambda 130520000 2610400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90252e+03 1.18162e+04 1.98536e+01 9.34933e+01 -8.90578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40685e+04 -1.50268e+04 -1.23321e+05 3.05351e+04 -9.27858e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 3.41157e+01 1.95946e-04 DD step 130524999 load imb.: force 21.1% Step Time Lambda 130525000 2610500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94120e+03 1.18368e+04 1.26038e+01 5.22718e+01 -8.97545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34454e+04 -1.48740e+04 -1.23231e+05 3.05894e+04 -9.26416e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 3.40352e+01 1.98743e-04 DD step 130529999 load imb.: force 22.0% Step Time Lambda 130530000 2610600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90815e+03 1.17112e+04 2.13201e+01 5.19357e+01 -8.93618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36835e+04 -1.49598e+04 -1.23313e+05 3.01281e+04 -9.31844e+04 Temperature Pressure (bar) Constr. rmsd 2.95078e+02 3.43247e+01 1.98521e-04 DD step 130534999 load imb.: force 26.7% Step Time Lambda 130535000 2610700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20291e+03 1.18011e+04 6.75073e+00 6.42170e+01 -8.95124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36237e+04 -1.49382e+04 -1.22999e+05 3.08759e+04 -9.21234e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 4.32138e+01 2.03000e-04 DD step 130539999 load imb.: force 26.2% Step Time Lambda 130540000 2610800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92749e+03 1.18869e+04 1.20086e+01 7.19739e+01 -8.96772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36925e+04 -1.50686e+04 -1.23540e+05 3.08742e+04 -9.26659e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 -4.62439e+01 1.93480e-04 DD step 130544999 load imb.: force 24.8% Step Time Lambda 130545000 2610900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36431e+03 1.18723e+04 2.70652e+01 7.59587e+01 -8.93567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44655e+04 -1.52005e+04 -1.23683e+05 3.07697e+04 -9.29134e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 -3.57870e+00 1.89028e-04 DD step 130549999 load imb.: force 22.0% Step Time Lambda 130550000 2611000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08142e+03 1.18524e+04 1.57385e+01 5.47607e+01 -8.95636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41142e+04 -1.51349e+04 -1.23808e+05 3.07569e+04 -9.30514e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 -1.39417e+01 1.95378e-04 DD step 130554999 load imb.: force 21.3% Step Time Lambda 130555000 2611100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96626e+03 1.18683e+04 6.55040e+00 5.60146e+01 -9.00261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.50346e+04 -1.24222e+05 3.07578e+04 -9.34642e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 -4.68583e+00 2.00760e-04 DD step 130559999 load imb.: force 25.5% Step Time Lambda 130560000 2611200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16910e+03 1.19628e+04 1.66345e+01 5.08850e+01 -8.95837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38081e+04 -1.51869e+04 -1.23379e+05 3.10307e+04 -9.23485e+04 Temperature Pressure (bar) Constr. rmsd 3.03918e+02 1.61621e+01 2.08062e-04 DD step 130564999 load imb.: force 21.0% Step Time Lambda 130565000 2611300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08573e+03 1.19064e+04 9.07622e+00 4.86921e+01 -8.91473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39024e+04 -1.50187e+04 -1.23018e+05 3.07768e+04 -9.22417e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 2.61827e+01 1.97074e-04 DD step 130569999 load imb.: force 28.5% Step Time Lambda 130570000 2611400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93626e+03 1.17129e+04 1.56595e+01 4.62161e+01 -8.92210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30375e+04 -1.49469e+04 -1.22494e+05 3.05361e+04 -9.19582e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 -3.15344e+01 1.98071e-04 DD step 130574999 load imb.: force 25.2% Step Time Lambda 130575000 2611500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89638e+03 1.19028e+04 2.36922e+01 8.22817e+01 -8.92613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44033e+04 -1.49660e+04 -1.23725e+05 3.03368e+04 -9.33886e+04 Temperature Pressure (bar) Constr. rmsd 2.97122e+02 8.27609e+01 1.97539e-04 DD step 130579999 load imb.: force 21.8% Step Time Lambda 130580000 2611600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15222e+03 1.18296e+04 2.05716e+01 6.37254e+01 -8.94372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40915e+04 -1.48872e+04 -1.23350e+05 3.10673e+04 -9.22825e+04 Temperature Pressure (bar) Constr. rmsd 3.04276e+02 4.39272e+01 1.99043e-04 Writing checkpoint, step 130582080 at Sun Apr 5 00:39:02 2015 DD step 130584999 load imb.: force 24.4% Step Time Lambda 130585000 2611700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04313e+03 1.21305e+04 2.23968e+01 5.44516e+01 -8.95201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44381e+04 -1.50582e+04 -1.23766e+05 3.04699e+04 -9.32961e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 -6.23844e+00 1.97108e-04 DD step 130589999 load imb.: force 22.4% Step Time Lambda 130590000 2611800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10910e+03 1.19491e+04 1.92233e+01 5.32196e+01 -8.94269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40679e+04 -1.49964e+04 -1.23361e+05 3.08788e+04 -9.24818e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 6.57577e+01 2.04043e-04 DD step 130594999 load imb.: force 23.0% Step Time Lambda 130595000 2611900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07367e+03 1.18867e+04 2.12552e+01 4.74299e+01 -8.89752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42312e+04 -1.50894e+04 -1.23267e+05 3.07840e+04 -9.24828e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 1.09357e-01 1.97080e-04 DD step 130599999 load imb.: force 23.8% Step Time Lambda 130600000 2612000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02897e+03 1.18970e+04 2.52959e+01 4.32769e+01 -8.95569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40733e+04 -1.50072e+04 -1.23643e+05 3.04167e+04 -9.32261e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 -2.87564e+01 1.99828e-04 DD step 130604999 load imb.: force 24.9% Step Time Lambda 130605000 2612100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98717e+03 1.17466e+04 1.97385e+01 5.02017e+01 -8.94255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41596e+04 -1.49219e+04 -1.23703e+05 3.05717e+04 -9.31315e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 -1.90569e+01 1.91214e-04 DD step 130609999 load imb.: force 25.3% Step Time Lambda 130610000 2612200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06704e+03 1.19553e+04 1.51658e+01 6.07108e+01 -8.90602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40146e+04 -1.50829e+04 -1.23060e+05 3.12087e+04 -9.18508e+04 Temperature Pressure (bar) Constr. rmsd 3.05661e+02 -3.04209e+01 1.87794e-04 DD step 130614999 load imb.: force 24.8% Step Time Lambda 130615000 2612300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24300e+03 1.17461e+04 2.64143e+01 4.99707e+01 -8.97887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34929e+04 -1.49282e+04 -1.23144e+05 3.05969e+04 -9.25474e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 1.23875e+01 1.87001e-04 DD step 130619999 load imb.: force 22.3% Step Time Lambda 130620000 2612400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06717e+03 1.23732e+04 1.89981e+01 5.46470e+01 -8.93731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40215e+04 -1.51770e+04 -1.23057e+05 3.05887e+04 -9.24688e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -6.29112e+01 1.86497e-04 DD step 130624999 load imb.: force 24.9% Step Time Lambda 130625000 2612500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08551e+03 1.18942e+04 1.43101e+01 6.27684e+01 -8.84708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42130e+04 -1.50138e+04 -1.22641e+05 3.06675e+04 -9.19733e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -1.06064e+01 1.98366e-04 DD step 130629999 load imb.: force 25.0% Step Time Lambda 130630000 2612600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97501e+03 1.16570e+04 1.49133e+01 7.42755e+01 -8.96960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.24775e+04 -1.48333e+04 -1.22286e+05 3.10122e+04 -9.12734e+04 Temperature Pressure (bar) Constr. rmsd 3.03737e+02 -8.71719e+00 1.91433e-04 DD step 130634999 load imb.: force 21.5% Step Time Lambda 130635000 2612700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22687e+03 1.18451e+04 2.31574e+01 6.35730e+01 -8.93590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40811e+04 -1.49731e+04 -1.23255e+05 3.06209e+04 -9.26336e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 1.49412e+01 2.05075e-04 DD step 130639999 load imb.: force 24.8% Step Time Lambda 130640000 2612800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04911e+03 1.18336e+04 9.62381e+00 6.16162e+01 -8.93442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37638e+04 -1.48996e+04 -1.23054e+05 3.06445e+04 -9.24091e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 -8.50691e+01 1.92453e-04 DD step 130644999 load imb.: force 20.6% Step Time Lambda 130645000 2612900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06197e+03 1.19864e+04 2.02448e+01 6.40498e+01 -8.89981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44738e+04 -1.50537e+04 -1.23393e+05 3.02459e+04 -9.31470e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 -4.97171e+01 1.93154e-04 DD step 130649999 load imb.: force 21.2% Step Time Lambda 130650000 2613000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20543e+03 1.19012e+04 1.59759e+01 3.42713e+01 -8.93803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34199e+04 -1.49384e+04 -1.22582e+05 3.04088e+04 -9.21730e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 -1.43332e+01 1.95707e-04 DD step 130654999 load imb.: force 21.9% Step Time Lambda 130655000 2613100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10632e+03 1.19041e+04 3.54336e+01 5.49694e+01 -8.93455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36142e+04 -1.50270e+04 -1.22886e+05 3.07966e+04 -9.20892e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 1.46882e+01 2.00768e-04 DD step 130659999 load imb.: force 24.4% Step Time Lambda 130660000 2613200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00986e+03 1.19018e+04 1.95799e+01 7.12939e+01 -8.94522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.50688e+04 -1.23446e+05 3.07562e+04 -9.26894e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 -7.31247e+00 1.92356e-04 DD step 130664999 load imb.: force 23.5% Step Time Lambda 130665000 2613300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17040e+03 1.19518e+04 2.41038e+01 3.71358e+01 -8.91312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.50367e+04 -1.23015e+05 3.05146e+04 -9.25004e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 1.60709e+01 2.07275e-04 DD step 130669999 load imb.: force 22.0% Step Time Lambda 130670000 2613400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13455e+03 1.18911e+04 1.34608e+01 5.82711e+01 -8.91083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38431e+04 -1.51110e+04 -1.22965e+05 3.09612e+04 -9.20038e+04 Temperature Pressure (bar) Constr. rmsd 3.03238e+02 -2.53197e+01 1.91823e-04 DD step 130674999 load imb.: force 21.4% Step Time Lambda 130675000 2613500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36003e+03 1.17502e+04 1.12684e+01 7.25818e+01 -8.92950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38931e+04 -1.50867e+04 -1.23081e+05 3.01432e+04 -9.29375e+04 Temperature Pressure (bar) Constr. rmsd 2.95226e+02 -4.49646e+01 1.93509e-04 DD step 130679999 load imb.: force 21.2% Step Time Lambda 130680000 2613600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16235e+03 1.19372e+04 2.32950e+01 6.61736e+01 -8.94252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40792e+04 -1.49563e+04 -1.23272e+05 3.07114e+04 -9.25603e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 3.92674e+01 2.01703e-04 DD step 130684999 load imb.: force 20.6% Step Time Lambda 130685000 2613700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20911e+03 1.18283e+04 1.36131e+01 4.47303e+01 -8.99427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35052e+04 -1.49669e+04 -1.23319e+05 3.05945e+04 -9.27245e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 -2.83793e+01 1.97961e-04 DD step 130689999 load imb.: force 23.1% Step Time Lambda 130690000 2613800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13664e+03 1.20208e+04 1.70683e+01 5.74247e+01 -8.92730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39445e+04 -1.50498e+04 -1.23035e+05 3.03951e+04 -9.26402e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 8.56190e+00 1.99369e-04 DD step 130694999 load imb.: force 20.3% Step Time Lambda 130695000 2613900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08770e+03 1.18095e+04 6.91202e+00 5.36374e+01 -8.92643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33474e+04 -1.49843e+04 -1.22638e+05 3.06877e+04 -9.19505e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 -4.91990e+01 1.86691e-04 DD step 130699999 load imb.: force 23.0% Step Time Lambda 130700000 2614000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20640e+03 1.21364e+04 1.23409e+01 5.73097e+01 -8.90176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42749e+04 -1.51547e+04 -1.23035e+05 3.05949e+04 -9.24399e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 -7.05805e+01 1.98393e-04 DD step 130704999 load imb.: force 21.8% Step Time Lambda 130705000 2614100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05552e+03 1.20597e+04 1.30015e+01 6.74862e+01 -8.88223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42557e+04 -1.49902e+04 -1.22872e+05 3.09866e+04 -9.18858e+04 Temperature Pressure (bar) Constr. rmsd 3.03487e+02 -6.48514e+01 1.94237e-04 DD step 130709999 load imb.: force 24.6% Step Time Lambda 130710000 2614200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96190e+03 1.17848e+04 1.44158e+01 5.75995e+01 -8.93265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33363e+04 -1.48953e+04 -1.22739e+05 3.09409e+04 -9.17986e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 -1.16848e+01 1.90865e-04 DD step 130714999 load imb.: force 18.9% Step Time Lambda 130715000 2614300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00014e+03 1.17235e+04 1.89493e+01 4.64264e+01 -8.98509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34330e+04 -1.48768e+04 -1.23372e+05 3.04927e+04 -9.28790e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 2.34509e+01 1.89986e-04 DD step 130719999 load imb.: force 27.8% Step Time Lambda 130720000 2614400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89485e+03 1.20468e+04 2.61264e+01 7.45409e+01 -8.94571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36027e+04 -1.50650e+04 -1.23082e+05 3.07242e+04 -9.23582e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 5.84759e+01 1.96036e-04 DD step 130724999 load imb.: force 25.2% Step Time Lambda 130725000 2614500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06703e+03 1.18776e+04 1.93417e+01 6.04725e+01 -8.94090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35188e+04 -1.50332e+04 -1.22937e+05 3.04790e+04 -9.24576e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 -6.85099e+00 2.02357e-04 DD step 130729999 load imb.: force 30.9% Step Time Lambda 130730000 2614600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95674e+03 1.17187e+04 2.46620e+01 5.94040e+01 -8.93314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35477e+04 -1.48631e+04 -1.22983e+05 3.09407e+04 -9.20420e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 -1.11519e+02 2.14938e-04 DD step 130734999 load imb.: force 24.7% Step Time Lambda 130735000 2614700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89300e+03 1.19255e+04 1.70092e+01 5.87155e+01 -8.95887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37267e+04 -1.49794e+04 -1.23401e+05 3.08592e+04 -9.25414e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 -4.53283e+01 2.01180e-04 DD step 130739999 load imb.: force 23.1% Step Time Lambda 130740000 2614800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99536e+03 1.19678e+04 2.33785e+01 5.96257e+01 -8.90368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42564e+04 -1.50505e+04 -1.23298e+05 3.02894e+04 -9.30081e+04 Temperature Pressure (bar) Constr. rmsd 2.96658e+02 5.52165e+01 1.92162e-04 DD step 130744999 load imb.: force 22.5% Step Time Lambda 130745000 2614900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99623e+03 1.19885e+04 2.70817e+01 8.25758e+01 -8.88606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40994e+04 -1.50152e+04 -1.22881e+05 3.08068e+04 -9.20739e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 -1.49453e+01 1.86892e-04 DD step 130749999 load imb.: force 20.8% Step Time Lambda 130750000 2615000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18673e+03 1.19438e+04 2.42494e+01 4.11817e+01 -8.89110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41437e+04 -1.51205e+04 -1.22979e+05 3.06582e+04 -9.23210e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 6.90154e+01 2.08924e-04 DD step 130754999 load imb.: force 23.1% Step Time Lambda 130755000 2615100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06303e+03 1.19789e+04 1.94857e+01 6.29867e+01 -8.96946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40734e+04 -1.52397e+04 -1.23883e+05 3.02446e+04 -9.36388e+04 Temperature Pressure (bar) Constr. rmsd 2.96219e+02 2.00202e+01 1.86692e-04 DD step 130759999 load imb.: force 17.6% Step Time Lambda 130760000 2615200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14683e+03 1.20694e+04 2.40799e+01 6.66716e+01 -8.87848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43062e+04 -1.51451e+04 -1.22929e+05 3.04838e+04 -9.24454e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 2.77489e+01 2.04649e-04 DD step 130764999 load imb.: force 22.0% Step Time Lambda 130765000 2615300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17515e+03 1.18898e+04 2.53664e+01 5.91026e+01 -8.94541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42826e+04 -1.49951e+04 -1.23582e+05 3.01790e+04 -9.34034e+04 Temperature Pressure (bar) Constr. rmsd 2.95577e+02 4.84774e+01 1.92660e-04 DD step 130769999 load imb.: force 25.0% Step Time Lambda 130770000 2615400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12235e+03 1.17951e+04 1.22295e+01 5.65381e+01 -9.00402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38644e+04 -1.48868e+04 -1.23805e+05 3.06753e+04 -9.31300e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 -2.14994e+00 2.05832e-04 DD step 130774999 load imb.: force 23.4% Step Time Lambda 130775000 2615500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03155e+03 1.16998e+04 1.59225e+01 6.63003e+01 -8.88059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38865e+04 -1.49972e+04 -1.22876e+05 3.05854e+04 -9.22907e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -8.04237e+01 1.88517e-04 DD step 130779999 load imb.: force 24.3% Step Time Lambda 130780000 2615600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05887e+03 1.17177e+04 2.41275e+01 4.78783e+01 -8.93126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40615e+04 -1.50787e+04 -1.23604e+05 3.06565e+04 -9.29477e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 -1.31643e+02 1.90206e-04 DD step 130784999 load imb.: force 23.8% Step Time Lambda 130785000 2615700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00800e+03 1.18837e+04 1.28865e+01 9.08589e+01 -8.94209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42446e+04 -1.49185e+04 -1.23589e+05 3.08078e+04 -9.27808e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 -1.56273e+01 1.97183e-04 DD step 130789999 load imb.: force 28.0% Step Time Lambda 130790000 2615800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10811e+03 1.17857e+04 1.80583e+01 3.63832e+01 -8.91248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33783e+04 -1.49506e+04 -1.22505e+05 2.99899e+04 -9.25155e+04 Temperature Pressure (bar) Constr. rmsd 2.93724e+02 -1.73849e+01 1.98470e-04 DD step 130794999 load imb.: force 26.1% Step Time Lambda 130795000 2615900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97583e+03 1.19327e+04 2.47378e+01 6.95964e+01 -8.88567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42774e+04 -1.51892e+04 -1.23320e+05 3.02321e+04 -9.30883e+04 Temperature Pressure (bar) Constr. rmsd 2.96097e+02 1.11731e+01 1.98219e-04 DD step 130799999 load imb.: force 21.4% Step Time Lambda 130800000 2616000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76218e+03 1.18903e+04 2.70423e+01 7.53800e+01 -8.88651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40481e+04 -1.48605e+04 -1.23019e+05 3.09909e+04 -9.20279e+04 Temperature Pressure (bar) Constr. rmsd 3.03528e+02 1.89769e+01 1.97163e-04 DD step 130804999 load imb.: force 23.2% Step Time Lambda 130805000 2616100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13322e+03 1.19782e+04 1.39912e+01 6.58271e+01 -8.94713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40316e+04 -1.50703e+04 -1.23382e+05 3.08555e+04 -9.25265e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 -2.80326e+01 1.93978e-04 DD step 130809999 load imb.: force 20.4% Step Time Lambda 130810000 2616200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89978e+03 1.17997e+04 2.32295e+01 7.53153e+01 -8.91696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34938e+04 -1.49310e+04 -1.22796e+05 3.06045e+04 -9.21919e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 8.44908e+01 2.00883e-04 DD step 130814999 load imb.: force 25.1% Step Time Lambda 130815000 2616300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96564e+03 1.18770e+04 9.90593e+00 5.06525e+01 -8.88234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.50084e+04 -1.23120e+05 3.05829e+04 -9.25367e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 3.21432e+01 2.00937e-04 DD step 130819999 load imb.: force 24.9% Step Time Lambda 130820000 2616400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16731e+03 1.19281e+04 1.36656e+01 5.19371e+01 -8.96528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41607e+04 -1.50645e+04 -1.23717e+05 3.05329e+04 -9.31840e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 1.52173e+01 1.87616e-04 DD step 130824999 load imb.: force 22.5% Step Time Lambda 130825000 2616500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10147e+03 1.18292e+04 1.18000e+01 5.21392e+01 -8.93864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34637e+04 -1.49249e+04 -1.22780e+05 3.09043e+04 -9.18761e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 -6.79566e+01 2.06689e-04 DD step 130829999 load imb.: force 25.3% Step Time Lambda 130830000 2616600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04131e+03 1.19952e+04 2.00796e+01 5.26789e+01 -8.92787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42806e+04 -1.51855e+04 -1.23635e+05 3.06316e+04 -9.30039e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -6.35429e+00 1.99294e-04 DD step 130834999 load imb.: force 22.9% Step Time Lambda 130835000 2616700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29536e+03 1.18150e+04 1.44155e+01 4.46268e+01 -8.94862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40689e+04 -1.50436e+04 -1.23429e+05 3.05775e+04 -9.28518e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 1.06837e+02 1.87338e-04 DD step 130839999 load imb.: force 24.1% Step Time Lambda 130840000 2616800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95756e+03 1.18554e+04 1.15713e+01 5.47748e+01 -8.93942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37580e+04 -1.50196e+04 -1.23292e+05 3.09389e+04 -9.23535e+04 Temperature Pressure (bar) Constr. rmsd 3.03019e+02 -6.74709e+01 1.89263e-04 DD step 130844999 load imb.: force 26.3% Step Time Lambda 130845000 2616900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00069e+03 1.19822e+04 2.26500e+01 6.17204e+01 -8.93443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39572e+04 -1.49383e+04 -1.23173e+05 3.02079e+04 -9.29646e+04 Temperature Pressure (bar) Constr. rmsd 2.95860e+02 -3.50786e+00 2.02978e-04 DD step 130849999 load imb.: force 23.5% Step Time Lambda 130850000 2617000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13509e+03 1.17041e+04 1.31606e+01 5.85658e+01 -8.95290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36604e+04 -1.49108e+04 -1.23189e+05 3.04986e+04 -9.26907e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 4.88103e+01 1.86235e-04 DD step 130854999 load imb.: force 26.1% Step Time Lambda 130855000 2617100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13281e+03 1.18311e+04 1.64634e+01 5.80411e+01 -8.93724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39162e+04 -1.49867e+04 -1.23237e+05 3.05442e+04 -9.26926e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 1.26593e+02 1.91697e-04 DD step 130859999 load imb.: force 19.6% Step Time Lambda 130860000 2617200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12179e+03 1.17967e+04 1.40200e+01 7.51172e+01 -8.91194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38358e+04 -1.50212e+04 -1.22969e+05 3.08979e+04 -9.20709e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 3.40697e+01 1.93125e-04 DD step 130864999 load imb.: force 22.9% Step Time Lambda 130865000 2617300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08492e+03 1.16707e+04 2.03740e+01 4.47597e+01 -8.90496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39974e+04 -1.49676e+04 -1.23194e+05 3.08097e+04 -9.23842e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 2.93731e+01 1.93367e-04 DD step 130869999 load imb.: force 20.0% Step Time Lambda 130870000 2617400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24834e+03 1.19342e+04 2.39926e+01 7.46239e+01 -8.91706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37331e+04 -1.51302e+04 -1.22753e+05 3.11039e+04 -9.16490e+04 Temperature Pressure (bar) Constr. rmsd 3.04635e+02 7.87975e+01 1.94407e-04 DD step 130874999 load imb.: force 20.9% Step Time Lambda 130875000 2617500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98227e+03 1.18747e+04 1.65093e+01 5.93898e+01 -8.92074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39897e+04 -1.49889e+04 -1.23253e+05 3.07307e+04 -9.25225e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 5.06410e+01 2.00783e-04 DD step 130879999 load imb.: force 21.8% Step Time Lambda 130880000 2617600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13549e+03 1.19198e+04 1.80587e+01 3.96012e+01 -8.97127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42170e+04 -1.50947e+04 -1.23911e+05 3.07093e+04 -9.32020e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 6.24125e+00 1.98548e-04 DD step 130884999 load imb.: force 24.1% Step Time Lambda 130885000 2617700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86836e+03 1.20473e+04 1.06117e+01 7.75257e+01 -8.90563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.50640e+04 -1.23540e+05 3.03865e+04 -9.31536e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 4.95388e+01 1.97569e-04 DD step 130889999 load imb.: force 24.3% Step Time Lambda 130890000 2617800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10006e+03 1.20325e+04 1.85929e+01 6.78908e+01 -8.90472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40877e+04 -1.51173e+04 -1.23033e+05 3.03447e+04 -9.26884e+04 Temperature Pressure (bar) Constr. rmsd 2.97199e+02 -1.27794e+02 2.06456e-04 DD step 130894999 load imb.: force 23.1% Step Time Lambda 130895000 2617900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11380e+03 1.19492e+04 1.23249e+01 4.48389e+01 -8.94733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43145e+04 -1.50141e+04 -1.23682e+05 3.04393e+04 -9.32424e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 -2.17769e+01 2.09924e-04 DD step 130899999 load imb.: force 23.3% Step Time Lambda 130900000 2618000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23605e+03 1.19312e+04 1.39416e+01 5.21761e+01 -8.90059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38716e+04 -1.50582e+04 -1.22702e+05 3.04127e+04 -9.22895e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 -4.11528e+01 1.97675e-04 DD step 130904999 load imb.: force 22.5% Step Time Lambda 130905000 2618100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19901e+03 1.17527e+04 1.56740e+01 6.50390e+01 -8.93141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41883e+04 -1.50180e+04 -1.23488e+05 3.07531e+04 -9.27349e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 8.58297e+01 1.84809e-04 DD step 130909999 load imb.: force 23.9% Step Time Lambda 130910000 2618200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09634e+03 1.20856e+04 1.89930e+01 5.49069e+01 -8.91773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43548e+04 -1.51211e+04 -1.23397e+05 3.10686e+04 -9.23288e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 -1.90822e+01 2.06181e-04 DD step 130914999 load imb.: force 20.8% Step Time Lambda 130915000 2618300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04243e+03 1.18242e+04 1.36614e+01 7.52824e+01 -8.96263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40336e+04 -1.50363e+04 -1.23741e+05 3.06716e+04 -9.30689e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 3.30705e+01 2.02662e-04 DD step 130919999 load imb.: force 24.5% Step Time Lambda 130920000 2618400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95801e+03 1.19267e+04 1.85054e+01 4.39078e+01 -8.93040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37894e+04 -1.49319e+04 -1.23078e+05 3.05664e+04 -9.25117e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 3.30321e+00 1.99097e-04 DD step 130924999 load imb.: force 22.7% Step Time Lambda 130925000 2618500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03377e+03 1.20130e+04 1.26978e+01 4.59916e+01 -8.87480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.50672e+04 -1.22713e+05 3.07832e+04 -9.19301e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 7.36988e+01 2.19238e-04 DD step 130929999 load imb.: force 20.0% Step Time Lambda 130930000 2618600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24946e+03 1.20024e+04 9.13588e+00 6.38759e+01 -8.92791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45201e+04 -1.53350e+04 -1.23809e+05 3.08396e+04 -9.29698e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 4.74659e+01 2.02354e-04 DD step 130934999 load imb.: force 23.0% Step Time Lambda 130935000 2618700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76543e+03 1.15595e+04 1.35798e+01 5.03463e+01 -8.90978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34051e+04 -1.47233e+04 -1.22837e+05 3.05760e+04 -9.22613e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 -9.71167e+01 1.86993e-04 DD step 130939999 load imb.: force 24.6% Step Time Lambda 130940000 2618800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99862e+03 1.20352e+04 2.26171e+01 6.65195e+01 -8.94619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44507e+04 -1.50688e+04 -1.23858e+05 3.04731e+04 -9.33854e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 8.09896e+01 1.96213e-04 DD step 130944999 load imb.: force 25.8% Step Time Lambda 130945000 2618900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98758e+03 1.19828e+04 1.07305e+01 6.55516e+01 -8.87166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45650e+04 -1.49748e+04 -1.23210e+05 3.07986e+04 -9.24110e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 1.43049e+01 2.05011e-04 DD step 130949999 load imb.: force 22.9% Step Time Lambda 130950000 2619000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15569e+03 1.17502e+04 8.65259e+00 7.66742e+01 -8.90681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43730e+04 -1.51080e+04 -1.23558e+05 3.03642e+04 -9.31936e+04 Temperature Pressure (bar) Constr. rmsd 2.97391e+02 6.00543e+01 1.95975e-04 DD step 130954999 load imb.: force 26.7% Step Time Lambda 130955000 2619100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89771e+03 1.16534e+04 1.16656e+01 5.21856e+01 -8.92618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38608e+04 -1.48332e+04 -1.23341e+05 3.07609e+04 -9.25799e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 8.08185e+00 1.95852e-04 DD step 130959999 load imb.: force 20.8% Step Time Lambda 130960000 2619200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13868e+03 1.19801e+04 1.98080e+01 5.54816e+01 -8.91395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48702e+04 -1.51206e+04 -1.23936e+05 3.03024e+04 -9.36338e+04 Temperature Pressure (bar) Constr. rmsd 2.96785e+02 1.10037e+02 1.93495e-04 DD step 130964999 load imb.: force 24.0% Step Time Lambda 130965000 2619300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11405e+03 1.18938e+04 1.61862e+01 5.98555e+01 -8.91183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39870e+04 -1.50846e+04 -1.23106e+05 3.03413e+04 -9.27648e+04 Temperature Pressure (bar) Constr. rmsd 2.97166e+02 5.09589e+01 1.97068e-04 DD step 130969999 load imb.: force 23.1% Step Time Lambda 130970000 2619400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95523e+03 1.14786e+04 1.91669e+01 6.78654e+01 -8.93936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34678e+04 -1.48684e+04 -1.23209e+05 3.04592e+04 -9.27498e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 3.23147e+01 1.88925e-04 DD step 130974999 load imb.: force 21.0% Step Time Lambda 130975000 2619500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16346e+03 1.17002e+04 1.05444e+01 5.63194e+01 -8.98588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36696e+04 -1.48567e+04 -1.23455e+05 3.05991e+04 -9.28555e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 7.53770e+01 1.89280e-04 DD step 130979999 load imb.: force 23.3% Step Time Lambda 130980000 2619600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05390e+03 1.18804e+04 2.40166e+01 7.25448e+01 -8.92569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38819e+04 -1.50640e+04 -1.23172e+05 3.02038e+04 -9.29681e+04 Temperature Pressure (bar) Constr. rmsd 2.95819e+02 1.01764e+02 2.01049e-04 DD step 130984999 load imb.: force 23.0% Step Time Lambda 130985000 2619700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14270e+03 1.18298e+04 1.07814e+01 4.87061e+01 -8.95608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36092e+04 -1.50649e+04 -1.23203e+05 3.07798e+04 -9.24230e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 -8.86446e+01 1.95232e-04 DD step 130989999 load imb.: force 23.7% Step Time Lambda 130990000 2619800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11920e+03 1.19989e+04 2.73748e+01 6.28342e+01 -8.95450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37837e+04 -1.50628e+04 -1.23183e+05 3.08658e+04 -9.23174e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 -2.37419e+01 2.02985e-04 DD step 130994999 load imb.: force 23.3% Step Time Lambda 130995000 2619900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83304e+03 1.19543e+04 1.10805e+01 7.72211e+01 -8.95127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43945e+04 -1.51105e+04 -1.24142e+05 3.00984e+04 -9.40435e+04 Temperature Pressure (bar) Constr. rmsd 2.94787e+02 -3.23293e+01 1.86701e-04 DD step 130999999 load imb.: force 24.1% Step Time Lambda 131000000 2620000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12043e+03 1.17945e+04 3.71074e+01 3.72023e+01 -8.92817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43100e+04 -1.51781e+04 -1.23781e+05 3.06382e+04 -9.31424e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 4.78455e+01 1.94005e-04 DD step 131004999 load imb.: force 21.1% Step Time Lambda 131005000 2620100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20403e+03 1.18167e+04 1.63431e+01 4.73782e+01 -8.94537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41497e+04 -1.49304e+04 -1.23449e+05 3.13528e+04 -9.20966e+04 Temperature Pressure (bar) Constr. rmsd 3.07072e+02 9.44902e+01 1.99933e-04 DD step 131009999 load imb.: force 20.8% Step Time Lambda 131010000 2620200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06085e+03 1.19877e+04 1.33089e+01 4.86455e+01 -8.93478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46034e+04 -1.51277e+04 -1.23968e+05 3.05336e+04 -9.34347e+04 Temperature Pressure (bar) Constr. rmsd 2.99050e+02 7.16877e+01 1.97896e-04 DD step 131014999 load imb.: force 24.3% Step Time Lambda 131015000 2620300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95746e+03 1.16710e+04 2.03760e+01 6.84454e+01 -8.95237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36745e+04 -1.48409e+04 -1.23322e+05 3.04114e+04 -9.29104e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 1.83012e+01 2.03557e-04 DD step 131019999 load imb.: force 22.2% Step Time Lambda 131020000 2620400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22109e+03 1.20272e+04 1.47714e+01 5.12086e+01 -8.88974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43266e+04 -1.51037e+04 -1.23013e+05 3.10925e+04 -9.19209e+04 Temperature Pressure (bar) Constr. rmsd 3.04523e+02 4.38104e+01 1.97153e-04 DD step 131024999 load imb.: force 21.6% Step Time Lambda 131025000 2620500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97731e+03 1.17663e+04 1.42483e+01 4.67552e+01 -8.87212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38473e+04 -1.49780e+04 -1.22742e+05 3.10468e+04 -9.16951e+04 Temperature Pressure (bar) Constr. rmsd 3.04075e+02 -4.46062e+01 1.99145e-04 DD step 131029999 load imb.: force 24.3% Step Time Lambda 131030000 2620600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92370e+03 1.18700e+04 1.15573e+01 6.82335e+01 -8.88690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36670e+04 -1.48731e+04 -1.22536e+05 3.10843e+04 -9.14514e+04 Temperature Pressure (bar) Constr. rmsd 3.04443e+02 1.36281e+02 2.10386e-04 DD step 131034999 load imb.: force 20.5% Step Time Lambda 131035000 2620700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07346e+03 1.18542e+04 3.06893e+01 5.62073e+01 -8.96554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37686e+04 -1.49320e+04 -1.23341e+05 3.07002e+04 -9.26412e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 4.15801e+01 1.92480e-04 DD step 131039999 load imb.: force 21.2% Step Time Lambda 131040000 2620800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06574e+03 1.19183e+04 1.02621e+01 6.32736e+01 -8.99349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37256e+04 -1.50707e+04 -1.23674e+05 3.04021e+04 -9.32714e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 -6.22895e+01 1.91916e-04 DD step 131044999 load imb.: force 21.2% Step Time Lambda 131045000 2620900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94696e+03 1.17250e+04 1.58177e+01 9.22602e+01 -8.93113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37345e+04 -1.48005e+04 -1.23066e+05 3.00648e+04 -9.30015e+04 Temperature Pressure (bar) Constr. rmsd 2.94458e+02 9.58409e+01 1.97010e-04 Writing checkpoint, step 131046340 at Sun Apr 5 00:54:02 2015 DD step 131049999 load imb.: force 25.7% Step Time Lambda 131050000 2621000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10113e+03 1.18685e+04 1.73293e+01 6.13337e+01 -8.94569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36791e+04 -1.49317e+04 -1.23019e+05 3.08781e+04 -9.21413e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 -7.76225e+01 1.96382e-04 DD step 131054999 load imb.: force 24.0% Step Time Lambda 131055000 2621100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13162e+03 1.18473e+04 1.78823e+01 7.49951e+01 -8.95415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33770e+04 -1.49083e+04 -1.22755e+05 3.05294e+04 -9.22257e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -5.96640e+01 2.06488e-04 DD step 131059999 load imb.: force 25.4% Step Time Lambda 131060000 2621200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95477e+03 1.19042e+04 2.28434e+01 8.66510e+01 -8.98284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41142e+04 -1.50205e+04 -1.23995e+05 3.06188e+04 -9.33759e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 2.32952e+01 2.10840e-04 DD step 131064999 load imb.: force 22.1% Step Time Lambda 131065000 2621300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94415e+03 1.20050e+04 1.65859e+01 7.60576e+01 -8.92107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41512e+04 -1.51801e+04 -1.23500e+05 3.06124e+04 -9.28878e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 -5.09489e+01 1.92989e-04 DD step 131069999 load imb.: force 27.0% Step Time Lambda 131070000 2621400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98480e+03 1.20278e+04 1.50236e+01 8.62272e+01 -8.91755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38005e+04 -1.50771e+04 -1.22939e+05 3.09638e+04 -9.19753e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 4.96596e+01 1.96894e-04 DD step 131074999 load imb.: force 24.9% Step Time Lambda 131075000 2621500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93419e+03 1.20679e+04 2.14292e+01 2.87881e+01 -8.94637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42371e+04 -1.51352e+04 -1.23784e+05 3.01614e+04 -9.36223e+04 Temperature Pressure (bar) Constr. rmsd 2.95404e+02 6.97999e+00 1.99878e-04 DD step 131079999 load imb.: force 23.5% Step Time Lambda 131080000 2621600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08018e+03 1.19570e+04 8.21093e+00 5.16144e+01 -8.92578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41418e+04 -1.51514e+04 -1.23454e+05 3.05641e+04 -9.28898e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -7.77017e+01 1.98332e-04 DD step 131084999 load imb.: force 21.5% Step Time Lambda 131085000 2621700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91624e+03 1.19486e+04 2.31879e+01 6.73704e+01 -8.91016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35501e+04 -1.50239e+04 -1.22720e+05 3.07313e+04 -9.19889e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 -1.17026e+02 1.95565e-04 DD step 131089999 load imb.: force 19.5% Step Time Lambda 131090000 2621800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97276e+03 1.18788e+04 1.62190e+01 8.44233e+01 -8.89037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.49305e+04 -1.23310e+05 3.03145e+04 -9.29950e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 -1.56213e+01 1.97011e-04 DD step 131094999 load imb.: force 27.4% Step Time Lambda 131095000 2621900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01054e+03 1.19671e+04 3.19157e+01 6.68820e+01 -8.94028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41127e+04 -1.50527e+04 -1.23492e+05 3.09205e+04 -9.25712e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 -5.91671e+01 2.11892e-04 DD step 131099999 load imb.: force 23.8% Step Time Lambda 131100000 2622000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88389e+03 1.16856e+04 1.69918e+01 5.92132e+01 -8.88959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37858e+04 -1.48728e+04 -1.22909e+05 3.09534e+04 -9.19554e+04 Temperature Pressure (bar) Constr. rmsd 3.03161e+02 1.01902e+02 1.97711e-04 DD step 131104999 load imb.: force 22.2% Step Time Lambda 131105000 2622100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98354e+03 1.18565e+04 1.27749e+01 6.00112e+01 -8.86459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35180e+04 -1.49563e+04 -1.22207e+05 3.12741e+04 -9.09332e+04 Temperature Pressure (bar) Constr. rmsd 3.06302e+02 -2.04678e+01 2.08403e-04 DD step 131109999 load imb.: force 24.4% Step Time Lambda 131110000 2622200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06626e+03 1.19973e+04 1.47763e+01 5.28103e+01 -8.90077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40246e+04 -1.50486e+04 -1.22950e+05 3.05868e+04 -9.23630e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -7.11942e+01 2.14883e-04 DD step 131114999 load imb.: force 24.2% Step Time Lambda 131115000 2622300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06121e+03 1.17589e+04 1.32083e+01 6.43875e+01 -8.84601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35926e+04 -1.50533e+04 -1.22208e+05 3.11331e+04 -9.10752e+04 Temperature Pressure (bar) Constr. rmsd 3.04921e+02 7.15102e+01 2.08470e-04 DD step 131119999 load imb.: force 25.9% Step Time Lambda 131120000 2622400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12156e+03 1.20021e+04 1.18764e+01 6.42975e+01 -8.98851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39965e+04 -1.50761e+04 -1.23758e+05 3.08918e+04 -9.28661e+04 Temperature Pressure (bar) Constr. rmsd 3.02557e+02 -1.39199e+00 1.89014e-04 DD step 131124999 load imb.: force 21.6% Step Time Lambda 131125000 2622500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04053e+03 1.19354e+04 3.19222e+01 6.01453e+01 -8.95109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37941e+04 -1.49938e+04 -1.23231e+05 3.02130e+04 -9.30178e+04 Temperature Pressure (bar) Constr. rmsd 2.95909e+02 -1.01400e+02 1.87422e-04 DD step 131129999 load imb.: force 22.8% Step Time Lambda 131130000 2622600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04049e+03 1.17356e+04 1.54707e+01 4.67191e+01 -8.92431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32133e+04 -1.49879e+04 -1.22606e+05 3.05147e+04 -9.20914e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 -6.86752e+01 2.07062e-04 DD step 131134999 load imb.: force 20.4% Step Time Lambda 131135000 2622700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98674e+03 1.18303e+04 1.88386e+01 6.38448e+01 -8.91175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33279e+04 -1.49977e+04 -1.22543e+05 3.06832e+04 -9.18602e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 3.41630e+01 1.99176e-04 DD step 131139999 load imb.: force 23.3% Step Time Lambda 131140000 2622800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91757e+03 1.20044e+04 1.57016e+01 6.69016e+01 -8.92224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35593e+04 -1.50936e+04 -1.22871e+05 3.06694e+04 -9.22014e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 4.47915e+01 1.90540e-04 DD step 131144999 load imb.: force 24.1% Step Time Lambda 131145000 2622900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14505e+03 1.17899e+04 2.86210e+01 6.91283e+01 -8.92434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42077e+04 -1.49500e+04 -1.23368e+05 3.10126e+04 -9.23558e+04 Temperature Pressure (bar) Constr. rmsd 3.03741e+02 3.21909e+00 2.01466e-04 DD step 131149999 load imb.: force 21.6% Step Time Lambda 131150000 2623000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11406e+03 1.20532e+04 1.55466e+01 6.96732e+01 -8.93073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41288e+04 -1.50885e+04 -1.23272e+05 3.10754e+04 -9.21968e+04 Temperature Pressure (bar) Constr. rmsd 3.04356e+02 7.82278e+01 2.05849e-04 DD step 131154999 load imb.: force 22.6% Step Time Lambda 131155000 2623100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93293e+03 1.17272e+04 1.60174e+01 3.00415e+01 -8.95675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36910e+04 -1.48056e+04 -1.23358e+05 3.08590e+04 -9.24990e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 3.24549e+01 2.04637e-04 DD step 131159999 load imb.: force 25.6% Step Time Lambda 131160000 2623200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12983e+03 1.19718e+04 1.52120e+01 5.81329e+01 -8.91241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43581e+04 -1.52361e+04 -1.23543e+05 3.07254e+04 -9.28180e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 -4.88165e+01 1.86710e-04 DD step 131164999 load imb.: force 25.8% Step Time Lambda 131165000 2623300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07745e+03 1.17991e+04 2.46475e+01 6.67345e+01 -8.92091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41941e+04 -1.51866e+04 -1.23622e+05 3.07713e+04 -9.28506e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 6.23709e+01 2.12289e-04 DD step 131169999 load imb.: force 22.7% Step Time Lambda 131170000 2623400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02448e+03 1.18739e+04 1.20829e+01 4.29272e+01 -8.95978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40461e+04 -1.49336e+04 -1.23624e+05 3.07270e+04 -9.28971e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 -3.66143e+01 2.14257e-04 DD step 131174999 load imb.: force 26.0% Step Time Lambda 131175000 2623500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10021e+03 1.20478e+04 6.66384e+00 6.44779e+01 -8.88999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48165e+04 -1.51566e+04 -1.23654e+05 3.07678e+04 -9.28861e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 -2.13774e+01 1.86831e-04 DD step 131179999 load imb.: force 23.0% Step Time Lambda 131180000 2623600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.19122e+04 1.95454e+01 4.26267e+01 -8.90536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43484e+04 -1.51800e+04 -1.23539e+05 3.05478e+04 -9.29914e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 2.07547e+01 1.98565e-04 DD step 131184999 load imb.: force 21.3% Step Time Lambda 131185000 2623700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05721e+03 1.18209e+04 1.41013e+01 6.65134e+01 -8.91852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39782e+04 -1.50407e+04 -1.23245e+05 3.04800e+04 -9.27654e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 3.14983e+01 1.99269e-04 DD step 131189999 load imb.: force 21.5% Step Time Lambda 131190000 2623800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15294e+03 1.19565e+04 3.51419e+01 4.31317e+01 -8.91051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39936e+04 -1.51608e+04 -1.23072e+05 3.11393e+04 -9.19326e+04 Temperature Pressure (bar) Constr. rmsd 3.04981e+02 6.29315e+01 2.11287e-04 DD step 131194999 load imb.: force 20.6% Step Time Lambda 131195000 2623900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04847e+03 1.20948e+04 1.86938e+01 9.42441e+01 -8.95845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40353e+04 -1.50585e+04 -1.23422e+05 3.02038e+04 -9.32183e+04 Temperature Pressure (bar) Constr. rmsd 2.95819e+02 -4.15680e+01 1.94843e-04 DD step 131199999 load imb.: force 21.7% Step Time Lambda 131200000 2624000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94627e+03 1.20917e+04 1.68783e+01 6.65607e+01 -8.90434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48350e+04 -1.51894e+04 -1.23946e+05 3.06928e+04 -9.32536e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 2.14489e+01 1.91897e-04 DD step 131204999 load imb.: force 21.6% Step Time Lambda 131205000 2624100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20274e+03 1.19330e+04 1.22571e+01 4.28530e+01 -8.93483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37274e+04 -1.50863e+04 -1.22971e+05 3.08590e+04 -9.21121e+04 Temperature Pressure (bar) Constr. rmsd 3.02236e+02 5.06725e+01 2.00563e-04 DD step 131209999 load imb.: force 23.2% Step Time Lambda 131210000 2624200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28466e+03 1.19779e+04 1.21885e+01 6.43158e+01 -8.94821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39340e+04 -1.51852e+04 -1.23262e+05 3.04145e+04 -9.28476e+04 Temperature Pressure (bar) Constr. rmsd 2.97883e+02 -3.60734e+01 2.09302e-04 DD step 131214999 load imb.: force 22.1% Step Time Lambda 131215000 2624300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02029e+03 1.19902e+04 2.78630e+01 4.37034e+01 -8.90554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42168e+04 -1.50993e+04 -1.23289e+05 3.08471e+04 -9.24423e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 5.94883e+01 1.94277e-04 DD step 131219999 load imb.: force 23.7% Step Time Lambda 131220000 2624400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05068e+03 1.17724e+04 2.27669e+01 4.75528e+01 -8.87599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41891e+04 -1.50775e+04 -1.23133e+05 3.02651e+04 -9.28680e+04 Temperature Pressure (bar) Constr. rmsd 2.96419e+02 -7.13290e+01 2.01451e-04 DD step 131224999 load imb.: force 22.7% Step Time Lambda 131225000 2624500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93095e+03 1.18275e+04 1.73452e+01 5.49336e+01 -8.92515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32545e+04 -1.49984e+04 -1.22674e+05 3.06784e+04 -9.19952e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 6.26370e+00 2.05490e-04 DD step 131229999 load imb.: force 28.0% Step Time Lambda 131230000 2624600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05257e+03 1.15412e+04 1.03077e+01 9.34277e+01 -8.96103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35186e+04 -1.49280e+04 -1.23359e+05 3.08252e+04 -9.25342e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 1.23898e+01 1.95990e-04 DD step 131234999 load imb.: force 23.7% Step Time Lambda 131235000 2624700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15939e+03 1.18689e+04 2.64938e+01 7.08906e+01 -8.86978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44020e+04 -1.50827e+04 -1.23057e+05 3.09861e+04 -9.20708e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 -7.80892e+01 1.87130e-04 DD step 131239999 load imb.: force 25.6% Step Time Lambda 131240000 2624800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04839e+03 1.19949e+04 1.46052e+01 7.64876e+01 -8.90347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40320e+04 -1.50225e+04 -1.22955e+05 3.04463e+04 -9.25085e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 7.58467e-01 1.92756e-04 DD step 131244999 load imb.: force 21.6% Step Time Lambda 131245000 2624900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19591e+03 1.17387e+04 1.52569e+01 5.33611e+01 -8.96793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36831e+04 -1.49436e+04 -1.23303e+05 3.08009e+04 -9.25019e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 1.06925e+02 2.06003e-04 DD step 131249999 load imb.: force 22.1% Step Time Lambda 131250000 2625000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05899e+03 1.19611e+04 1.94561e+01 5.51918e+01 -8.89593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43162e+04 -1.51669e+04 -1.23348e+05 3.11585e+04 -9.21891e+04 Temperature Pressure (bar) Constr. rmsd 3.05170e+02 -2.36949e+01 2.06158e-04 DD step 131254999 load imb.: force 27.4% Step Time Lambda 131255000 2625100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07483e+03 1.18415e+04 1.50274e+01 7.33285e+01 -8.92403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39490e+04 -1.50863e+04 -1.23271e+05 3.06259e+04 -9.26450e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 1.07115e+02 1.90193e-04 DD step 131259999 load imb.: force 21.7% Step Time Lambda 131260000 2625200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16517e+03 1.18244e+04 1.37616e+01 7.89309e+01 -8.94949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35778e+04 -1.50980e+04 -1.23088e+05 3.02358e+04 -9.28526e+04 Temperature Pressure (bar) Constr. rmsd 2.96133e+02 4.09284e+01 2.04561e-04 DD step 131264999 load imb.: force 25.0% Step Time Lambda 131265000 2625300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04440e+03 1.19612e+04 1.33040e+01 6.71790e+01 -8.91041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37574e+04 -1.49823e+04 -1.22758e+05 3.03063e+04 -9.24514e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 -3.83583e+01 1.85994e-04 DD step 131269999 load imb.: force 21.7% Step Time Lambda 131270000 2625400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12771e+03 1.18255e+04 1.71098e+01 6.53001e+01 -8.95205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35732e+04 -1.49796e+04 -1.23038e+05 3.07928e+04 -9.22448e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 -3.65246e+01 2.00424e-04 DD step 131274999 load imb.: force 22.4% Step Time Lambda 131275000 2625500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13076e+03 1.20548e+04 1.79631e+01 7.60659e+01 -8.90312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43592e+04 -1.51838e+04 -1.23295e+05 3.08982e+04 -9.23965e+04 Temperature Pressure (bar) Constr. rmsd 3.02620e+02 1.86043e+01 1.92333e-04 DD step 131279999 load imb.: force 24.8% Step Time Lambda 131280000 2625600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02205e+03 1.18233e+04 1.54852e+01 5.46556e+01 -8.92446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39734e+04 -1.49953e+04 -1.23298e+05 3.08299e+04 -9.24679e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 -3.17576e+01 2.03273e-04 DD step 131284999 load imb.: force 23.0% Step Time Lambda 131285000 2625700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97139e+03 1.20375e+04 1.52820e+01 6.20901e+01 -8.88997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44528e+04 -1.51335e+04 -1.23400e+05 3.04324e+04 -9.29673e+04 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 -4.40806e+01 1.93475e-04 DD step 131289999 load imb.: force 24.1% Step Time Lambda 131290000 2625800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22170e+03 1.19078e+04 1.11950e+01 6.01230e+01 -8.95380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40274e+04 -1.51277e+04 -1.23492e+05 3.06672e+04 -9.28250e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 9.34960e+01 2.10289e-04 DD step 131294999 load imb.: force 25.3% Step Time Lambda 131295000 2625900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09907e+03 1.16910e+04 1.52105e+01 6.90832e+01 -8.94022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39693e+04 -1.50032e+04 -1.23500e+05 3.07542e+04 -9.27460e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 1.33636e+02 2.01565e-04 DD step 131299999 load imb.: force 20.6% Step Time Lambda 131300000 2626000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97688e+03 1.18921e+04 7.98605e+00 5.55800e+01 -8.94725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39743e+04 -1.50937e+04 -1.23608e+05 3.05040e+04 -9.31039e+04 Temperature Pressure (bar) Constr. rmsd 2.98760e+02 -5.71151e+01 1.94224e-04 DD step 131304999 load imb.: force 24.0% Step Time Lambda 131305000 2626100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24207e+03 1.19519e+04 1.73238e+01 5.61096e+01 -8.93298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36945e+04 -1.51119e+04 -1.22869e+05 3.08032e+04 -9.20656e+04 Temperature Pressure (bar) Constr. rmsd 3.01690e+02 9.25656e+01 1.87559e-04 DD step 131309999 load imb.: force 20.6% Step Time Lambda 131310000 2626200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16127e+03 1.18893e+04 2.47357e+01 6.58992e+01 -8.94025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47756e+04 -1.50731e+04 -1.24110e+05 3.12336e+04 -9.28765e+04 Temperature Pressure (bar) Constr. rmsd 3.05905e+02 6.81144e+01 1.95469e-04 DD step 131314999 load imb.: force 22.0% Step Time Lambda 131315000 2626300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94352e+03 1.18088e+04 1.02558e+01 5.73360e+01 -8.90310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38998e+04 -1.50261e+04 -1.23137e+05 3.12424e+04 -9.18945e+04 Temperature Pressure (bar) Constr. rmsd 3.05992e+02 1.18359e+02 2.02924e-04 DD step 131319999 load imb.: force 23.4% Step Time Lambda 131320000 2626400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99993e+03 1.18556e+04 1.58701e+01 4.05660e+01 -8.96773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43076e+04 -1.49433e+04 -1.24016e+05 3.03050e+04 -9.37112e+04 Temperature Pressure (bar) Constr. rmsd 2.96811e+02 1.64392e+01 2.01011e-04 DD step 131324999 load imb.: force 21.1% Step Time Lambda 131325000 2626500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08567e+03 1.18340e+04 2.87709e+01 5.30263e+01 -8.92428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42589e+04 -1.50514e+04 -1.23552e+05 3.08624e+04 -9.26893e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 -8.16631e+01 1.91532e-04 DD step 131329999 load imb.: force 25.4% Step Time Lambda 131330000 2626600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11491e+03 1.18581e+04 6.62490e+00 6.19204e+01 -8.90070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40322e+04 -1.51663e+04 -1.23164e+05 3.06389e+04 -9.25250e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 -7.66839e+00 1.96587e-04 DD step 131334999 load imb.: force 27.2% Step Time Lambda 131335000 2626700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09469e+03 1.20342e+04 8.56867e+00 3.87003e+01 -8.91251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39076e+04 -1.50291e+04 -1.22886e+05 3.05973e+04 -9.22883e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 -7.13688e+01 1.87669e-04 DD step 131339999 load imb.: force 23.9% Step Time Lambda 131340000 2626800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97759e+03 1.17397e+04 1.66067e+01 6.16226e+01 -8.90783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40582e+04 -1.50384e+04 -1.23379e+05 3.03183e+04 -9.30611e+04 Temperature Pressure (bar) Constr. rmsd 2.96941e+02 4.12971e-01 2.03862e-04 DD step 131344999 load imb.: force 23.3% Step Time Lambda 131345000 2626900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87201e+03 1.22152e+04 1.78328e+01 5.65662e+01 -8.93960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46548e+04 -1.50650e+04 -1.23954e+05 3.12611e+04 -9.26932e+04 Temperature Pressure (bar) Constr. rmsd 3.06174e+02 3.71913e+01 1.96909e-04 DD step 131349999 load imb.: force 22.2% Step Time Lambda 131350000 2627000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08498e+03 1.20719e+04 1.13826e+01 3.74264e+01 -8.93474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42412e+04 -1.50741e+04 -1.23457e+05 3.05789e+04 -9.28781e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 2.58603e+01 1.88454e-04 DD step 131354999 load imb.: force 23.0% Step Time Lambda 131355000 2627100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92666e+03 1.16087e+04 1.66268e+01 5.02413e+01 -8.91475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30465e+04 -1.48166e+04 -1.22408e+05 3.07253e+04 -9.16831e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -9.74642e+01 1.90672e-04 DD step 131359999 load imb.: force 24.2% Step Time Lambda 131360000 2627200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01214e+03 1.21970e+04 1.30393e+01 6.22597e+01 -8.93213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40513e+04 -1.51861e+04 -1.23274e+05 3.08199e+04 -9.24543e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 6.90379e+00 2.05656e-04 DD step 131364999 load imb.: force 18.8% Step Time Lambda 131365000 2627300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06982e+03 1.19185e+04 9.30240e+00 4.21823e+01 -8.93211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38986e+04 -1.50656e+04 -1.23245e+05 3.03072e+04 -9.29383e+04 Temperature Pressure (bar) Constr. rmsd 2.96832e+02 -3.91019e+01 1.97555e-04 DD step 131369999 load imb.: force 26.9% Step Time Lambda 131370000 2627400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01015e+03 1.19124e+04 1.26497e+01 5.32825e+01 -8.90731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40848e+04 -1.50466e+04 -1.23216e+05 3.06619e+04 -9.25540e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 2.86052e+01 2.00749e-04 DD step 131374999 load imb.: force 23.4% Step Time Lambda 131375000 2627500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22048e+03 1.19616e+04 1.02890e+01 6.10983e+01 -8.91538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40567e+04 -1.51771e+04 -1.23134e+05 3.05571e+04 -9.25770e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 1.91967e+01 1.93813e-04 DD step 131379999 load imb.: force 25.8% Step Time Lambda 131380000 2627600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36493e+03 1.19602e+04 2.75472e+01 6.26687e+01 -8.93665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40842e+04 -1.52522e+04 -1.23288e+05 3.02696e+04 -9.30180e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 1.05666e+01 1.92126e-04 DD step 131384999 load imb.: force 27.2% Step Time Lambda 131385000 2627700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09392e+03 1.20001e+04 1.62063e+01 7.85060e+01 -8.94356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37309e+04 -1.50655e+04 -1.23043e+05 3.08388e+04 -9.22045e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 6.76092e+01 1.98988e-04 DD step 131389999 load imb.: force 25.9% Step Time Lambda 131390000 2627800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03093e+03 1.16451e+04 1.47679e+01 4.42427e+01 -8.94187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36582e+04 -1.48325e+04 -1.23174e+05 3.05522e+04 -9.26222e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 1.04905e+02 1.95764e-04 DD step 131394999 load imb.: force 24.5% Step Time Lambda 131395000 2627900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97065e+03 1.16210e+04 2.84784e+01 5.13641e+01 -8.95150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31726e+04 -1.48279e+04 -1.22844e+05 3.07427e+04 -9.21013e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 -5.24952e+00 1.93457e-04 DD step 131399999 load imb.: force 24.3% Step Time Lambda 131400000 2628000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06719e+03 1.18614e+04 2.03212e+01 6.53146e+01 -8.95089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34064e+04 -1.50100e+04 -1.22911e+05 3.03763e+04 -9.25347e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 7.36945e+01 1.93458e-04 DD step 131404999 load imb.: force 21.5% Step Time Lambda 131405000 2628100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12413e+03 1.18040e+04 2.08516e+01 5.95936e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33468e+04 -1.49301e+04 -1.22456e+05 3.03898e+04 -9.20664e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 4.04603e+01 2.07892e-04 DD step 131409999 load imb.: force 23.1% Step Time Lambda 131410000 2628200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97729e+03 1.17327e+04 1.49618e+01 6.56035e+01 -8.94752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35606e+04 -1.49498e+04 -1.23195e+05 3.07234e+04 -9.24718e+04 Temperature Pressure (bar) Constr. rmsd 3.00908e+02 4.89989e+01 2.02501e-04 DD step 131414999 load imb.: force 23.9% Step Time Lambda 131415000 2628300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15689e+03 1.20576e+04 1.61686e+01 5.08608e+01 -8.92972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45538e+04 -1.51399e+04 -1.23709e+05 3.06684e+04 -9.30409e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 -2.40345e+01 2.00202e-04 DD step 131419999 load imb.: force 25.5% Step Time Lambda 131420000 2628400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03832e+03 1.18081e+04 2.00918e+01 5.63997e+01 -8.95991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39521e+04 -1.50555e+04 -1.23684e+05 3.02618e+04 -9.34221e+04 Temperature Pressure (bar) Constr. rmsd 2.96387e+02 -5.90315e+01 1.97951e-04 DD step 131424999 load imb.: force 23.5% Step Time Lambda 131425000 2628500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94372e+03 1.17543e+04 2.25063e+01 5.35839e+01 -8.91537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38178e+04 -1.48381e+04 -1.23035e+05 3.08183e+04 -9.22171e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 2.59597e+01 1.99744e-04 DD step 131429999 load imb.: force 26.6% Step Time Lambda 131430000 2628600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88844e+03 1.17100e+04 2.67639e+01 5.59230e+01 -8.89292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40295e+04 -1.48922e+04 -1.23170e+05 3.01904e+04 -9.29794e+04 Temperature Pressure (bar) Constr. rmsd 2.95688e+02 2.16325e+01 1.93594e-04 DD step 131434999 load imb.: force 26.2% Step Time Lambda 131435000 2628700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98992e+03 1.16998e+04 2.30666e+01 6.25940e+01 -8.92676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40072e+04 -1.49347e+04 -1.23434e+05 3.07242e+04 -9.27098e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 8.19308e+01 1.90006e-04 DD step 131439999 load imb.: force 25.2% Step Time Lambda 131440000 2628800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06522e+03 1.19061e+04 1.31316e+01 6.31080e+01 -8.94057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35084e+04 -1.50682e+04 -1.22935e+05 3.04556e+04 -9.24791e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 -3.47642e+00 1.95920e-04 DD step 131444999 load imb.: force 23.2% Step Time Lambda 131445000 2628900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08497e+03 1.19096e+04 1.43458e+01 4.95485e+01 -8.95513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36821e+04 -1.50483e+04 -1.23223e+05 3.03320e+04 -9.28911e+04 Temperature Pressure (bar) Constr. rmsd 2.97075e+02 -1.20006e+02 1.87397e-04 DD step 131449999 load imb.: force 22.2% Step Time Lambda 131450000 2629000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05495e+03 1.16995e+04 1.94845e+01 6.06739e+01 -8.87994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36381e+04 -1.49045e+04 -1.22507e+05 3.06159e+04 -9.18915e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 1.87986e+01 1.93447e-04 DD step 131454999 load imb.: force 21.0% Step Time Lambda 131455000 2629100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06208e+03 1.17685e+04 1.50558e+01 5.53231e+01 -8.92244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33531e+04 -1.50780e+04 -1.22754e+05 3.09142e+04 -9.18403e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 -2.88513e+01 1.95159e-04 DD step 131459999 load imb.: force 24.7% Step Time Lambda 131460000 2629200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11714e+03 1.18215e+04 8.86263e+00 4.43369e+01 -8.92708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42230e+04 -1.50671e+04 -1.23569e+05 3.08875e+04 -9.26816e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 -7.11832e+00 2.23265e-04 DD step 131464999 load imb.: force 27.6% Step Time Lambda 131465000 2629300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98846e+03 1.21186e+04 1.86100e+01 6.13859e+01 -8.89547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46974e+04 -1.49845e+04 -1.23450e+05 3.07999e+04 -9.26496e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 7.26835e+01 2.09418e-04 DD step 131469999 load imb.: force 22.7% Step Time Lambda 131470000 2629400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03988e+03 1.21321e+04 1.06067e+01 3.96259e+01 -8.89153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39401e+04 -1.49956e+04 -1.22629e+05 3.07101e+04 -9.19188e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 4.21487e+00 1.96059e-04 DD step 131474999 load imb.: force 23.4% Step Time Lambda 131475000 2629500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86347e+03 1.18461e+04 2.27313e+01 7.38947e+01 -8.89767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42983e+04 -1.50725e+04 -1.23541e+05 3.05702e+04 -9.29711e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 -2.06543e+01 2.04099e-04 DD step 131479999 load imb.: force 27.7% Step Time Lambda 131480000 2629600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01212e+03 1.18131e+04 2.13328e+01 4.45951e+01 -8.91342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36384e+04 -1.49234e+04 -1.22805e+05 3.04749e+04 -9.23300e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 2.60547e+01 1.81739e-04 DD step 131484999 load imb.: force 26.8% Step Time Lambda 131485000 2629700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06511e+03 1.18675e+04 1.30566e+01 6.47892e+01 -8.91736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40825e+04 -1.49440e+04 -1.23190e+05 3.03797e+04 -9.28100e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 1.26101e+01 2.02325e-04 DD step 131489999 load imb.: force 21.3% Step Time Lambda 131490000 2629800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22948e+03 1.15660e+04 1.18861e+01 6.28258e+01 -8.96118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40374e+04 -1.49448e+04 -1.23724e+05 3.05274e+04 -9.31965e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 4.80466e+01 2.03888e-04 DD step 131494999 load imb.: force 22.5% Step Time Lambda 131495000 2629900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91553e+03 1.18708e+04 2.07345e+01 5.01490e+01 -8.90508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36512e+04 -1.50089e+04 -1.22854e+05 3.06007e+04 -9.22529e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 8.74517e+00 1.98080e-04 DD step 131499999 load imb.: force 24.3% Step Time Lambda 131500000 2630000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32806e+03 1.19388e+04 1.23397e+01 5.30876e+01 -8.97025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41944e+04 -1.52209e+04 -1.23786e+05 3.07722e+04 -9.30134e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 -3.53864e+01 1.87237e-04 DD step 131504999 load imb.: force 24.1% Step Time Lambda 131505000 2630100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99205e+03 1.18678e+04 2.96044e+01 5.71236e+01 -8.90296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38160e+04 -1.51602e+04 -1.23059e+05 2.97689e+04 -9.32903e+04 Temperature Pressure (bar) Constr. rmsd 2.91560e+02 -3.85927e+01 1.88010e-04 DD step 131509999 load imb.: force 22.4% Step Time Lambda 131510000 2630200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16214e+03 1.19828e+04 2.07542e+01 6.95315e+01 -8.87679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48111e+04 -1.50464e+04 -1.23390e+05 3.05202e+04 -9.28700e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 5.12656e+01 1.88013e-04 Writing checkpoint, step 131510180 at Sun Apr 5 01:09:02 2015 DD step 131514999 load imb.: force 21.0% Step Time Lambda 131515000 2630300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87546e+03 1.21753e+04 1.24585e+01 6.00325e+01 -8.90318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43893e+04 -1.50181e+04 -1.23316e+05 3.09253e+04 -9.23907e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 -3.31768e+01 1.97340e-04 DD step 131519999 load imb.: force 24.7% Step Time Lambda 131520000 2630400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04919e+03 1.19850e+04 1.24482e+01 6.49644e+01 -8.96504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42019e+04 -1.50382e+04 -1.23779e+05 3.06813e+04 -9.30977e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 3.52639e+01 1.93695e-04 DD step 131524999 load imb.: force 26.8% Step Time Lambda 131525000 2630500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98049e+03 1.18795e+04 2.22072e+01 6.50563e+01 -8.88239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34788e+04 -1.49713e+04 -1.22327e+05 3.08425e+04 -9.14843e+04 Temperature Pressure (bar) Constr. rmsd 3.02075e+02 1.01209e+01 1.97519e-04 DD step 131529999 load imb.: force 23.2% Step Time Lambda 131530000 2630600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94543e+03 1.19199e+04 2.23573e+01 4.52682e+01 -8.90842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40581e+04 -1.50600e+04 -1.23269e+05 3.05381e+04 -9.27311e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 5.63328e+01 2.00751e-04 DD step 131534999 load imb.: force 25.2% Step Time Lambda 131535000 2630700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94849e+03 1.17349e+04 7.05859e+00 4.34178e+01 -8.94147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33162e+04 -1.48579e+04 -1.22855e+05 3.07799e+04 -9.20751e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 -4.05964e+01 1.99606e-04 DD step 131539999 load imb.: force 23.9% Step Time Lambda 131540000 2630800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05843e+03 1.21736e+04 1.26910e+01 5.89788e+01 -8.96052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45190e+04 -1.51174e+04 -1.23938e+05 3.08383e+04 -9.30995e+04 Temperature Pressure (bar) Constr. rmsd 3.02033e+02 -3.49346e+01 1.99100e-04 DD step 131544999 load imb.: force 22.1% Step Time Lambda 131545000 2630900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16300e+03 1.18624e+04 1.23392e+01 7.69017e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43348e+04 -1.50315e+04 -1.23376e+05 3.03851e+04 -9.29910e+04 Temperature Pressure (bar) Constr. rmsd 2.97595e+02 5.52779e+01 2.02994e-04 DD step 131549999 load imb.: force 20.9% Step Time Lambda 131550000 2631000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00208e+03 1.16069e+04 1.35146e+01 6.69188e+01 -8.87921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32965e+04 -1.48707e+04 -1.22270e+05 3.04507e+04 -9.18193e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 3.97295e+01 1.92653e-04 DD step 131554999 load imb.: force 25.7% Step Time Lambda 131555000 2631100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02220e+03 1.17398e+04 1.34286e+01 5.79966e+01 -8.91586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41288e+04 -1.49055e+04 -1.23359e+05 3.09356e+04 -9.24238e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 3.63713e+01 2.04211e-04 DD step 131559999 load imb.: force 21.4% Step Time Lambda 131560000 2631200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89821e+03 1.19729e+04 2.08911e+01 5.12121e+01 -8.88646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42636e+04 -1.50655e+04 -1.23251e+05 3.03888e+04 -9.28618e+04 Temperature Pressure (bar) Constr. rmsd 2.97631e+02 3.08221e+01 1.87811e-04 DD step 131564999 load imb.: force 20.8% Step Time Lambda 131565000 2631300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94816e+03 1.16641e+04 1.67892e+01 6.50110e+01 -8.92756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27877e+04 -1.47324e+04 -1.22102e+05 3.02479e+04 -9.18537e+04 Temperature Pressure (bar) Constr. rmsd 2.96252e+02 2.24416e+01 1.92945e-04 DD step 131569999 load imb.: force 24.1% Step Time Lambda 131570000 2631400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93741e+03 1.20935e+04 2.45849e+01 5.30977e+01 -8.95035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42022e+04 -1.50163e+04 -1.23613e+05 3.01914e+04 -9.34220e+04 Temperature Pressure (bar) Constr. rmsd 2.95697e+02 -5.56390e+01 1.99446e-04 DD step 131574999 load imb.: force 23.3% Step Time Lambda 131575000 2631500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02059e+03 1.18192e+04 1.28799e+01 6.16601e+01 -8.90517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44147e+04 -1.50232e+04 -1.23575e+05 3.07225e+04 -9.28529e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 1.54250e+00 1.97945e-04 DD step 131579999 load imb.: force 24.2% Step Time Lambda 131580000 2631600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89338e+03 1.21231e+04 2.19447e+01 5.49695e+01 -8.92635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33882e+04 -1.49945e+04 -1.22553e+05 3.06556e+04 -9.18972e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 -1.19552e+00 1.96926e-04 DD step 131584999 load imb.: force 25.4% Step Time Lambda 131585000 2631700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03087e+03 1.20544e+04 6.08032e+00 4.98545e+01 -8.90736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43264e+04 -1.50499e+04 -1.23309e+05 3.07936e+04 -9.25150e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 1.26749e+01 1.87842e-04 DD step 131589999 load imb.: force 24.2% Step Time Lambda 131590000 2631800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15078e+03 1.18941e+04 1.78032e+01 7.60821e+01 -8.98929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38003e+04 -1.50779e+04 -1.23632e+05 3.06552e+04 -9.29771e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -6.89356e+01 1.83467e-04 DD step 131594999 load imb.: force 25.3% Step Time Lambda 131595000 2631900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11419e+03 1.20423e+04 1.54393e+01 5.84309e+01 -8.91167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39419e+04 -1.50388e+04 -1.22867e+05 3.08403e+04 -9.20267e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 -7.45327e+01 1.93612e-04 DD step 131599999 load imb.: force 19.6% Step Time Lambda 131600000 2632000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15016e+03 1.18397e+04 1.31159e+01 6.24731e+01 -8.92233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40583e+04 -1.50731e+04 -1.23289e+05 3.05879e+04 -9.27014e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 2.15425e+01 1.95037e-04 DD step 131604999 load imb.: force 21.6% Step Time Lambda 131605000 2632100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32287e+03 1.17340e+04 1.59443e+01 7.39317e+01 -8.93262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39997e+04 -1.51214e+04 -1.23301e+05 3.10695e+04 -9.22311e+04 Temperature Pressure (bar) Constr. rmsd 3.04298e+02 1.01571e+02 1.92555e-04 DD step 131609999 load imb.: force 24.5% Step Time Lambda 131610000 2632200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10349e+03 1.17133e+04 2.14648e+01 4.25531e+01 -8.89337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39098e+04 -1.49828e+04 -1.22945e+05 3.08180e+04 -9.21274e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 -7.15614e+01 1.83858e-04 DD step 131614999 load imb.: force 21.6% Step Time Lambda 131615000 2632300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98717e+03 1.17375e+04 1.39154e+01 6.68755e+01 -8.94146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34050e+04 -1.48633e+04 -1.22877e+05 3.06677e+04 -9.22097e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 -1.35499e+02 1.92295e-04 DD step 131619999 load imb.: force 22.2% Step Time Lambda 131620000 2632400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18626e+03 1.16786e+04 2.15899e+01 5.19328e+01 -8.95566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32862e+04 -1.49407e+04 -1.22845e+05 3.01300e+04 -9.27151e+04 Temperature Pressure (bar) Constr. rmsd 2.95096e+02 1.58556e+01 1.92483e-04 DD step 131624999 load imb.: force 20.2% Step Time Lambda 131625000 2632500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98126e+03 1.18563e+04 1.81668e+01 7.54794e+01 -8.97268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38576e+04 -1.50116e+04 -1.23665e+05 3.09563e+04 -9.27085e+04 Temperature Pressure (bar) Constr. rmsd 3.03190e+02 -1.45746e+02 1.94436e-04 DD step 131629999 load imb.: force 22.6% Step Time Lambda 131630000 2632600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06805e+03 1.20664e+04 2.46573e+01 5.71138e+01 -8.93303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38781e+04 -1.52574e+04 -1.23250e+05 3.07659e+04 -9.24836e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 1.47501e+01 2.13089e-04 DD step 131634999 load imb.: force 21.9% Step Time Lambda 131635000 2632700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99668e+03 1.18172e+04 1.17810e+01 8.52639e+01 -8.87861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37017e+04 -1.50512e+04 -1.22628e+05 3.10422e+04 -9.15858e+04 Temperature Pressure (bar) Constr. rmsd 3.04031e+02 -4.82699e+01 1.97138e-04 DD step 131639999 load imb.: force 23.8% Step Time Lambda 131640000 2632800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01743e+03 1.21461e+04 1.16114e+01 5.86624e+01 -8.89433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44446e+04 -1.53162e+04 -1.23470e+05 3.09157e+04 -9.25546e+04 Temperature Pressure (bar) Constr. rmsd 3.02792e+02 1.05941e+02 1.99114e-04 DD step 131644999 load imb.: force 22.4% Step Time Lambda 131645000 2632900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22658e+03 1.18957e+04 1.55956e+01 4.05145e+01 -8.91960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39848e+04 -1.51236e+04 -1.23126e+05 3.03591e+04 -9.27670e+04 Temperature Pressure (bar) Constr. rmsd 2.97340e+02 -3.47594e+01 1.88058e-04 DD step 131649999 load imb.: force 23.4% Step Time Lambda 131650000 2633000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12474e+03 1.19735e+04 1.99000e+01 6.25351e+01 -8.95289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41390e+04 -1.51329e+04 -1.23620e+05 3.05929e+04 -9.30271e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -2.62709e+01 1.81210e-04 DD step 131654999 load imb.: force 21.1% Step Time Lambda 131655000 2633100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19037e+03 1.17201e+04 1.58574e+01 6.03527e+01 -8.91958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36711e+04 -1.49265e+04 -1.22807e+05 3.08208e+04 -9.19859e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 6.74347e+01 1.97320e-04 DD step 131659999 load imb.: force 22.6% Step Time Lambda 131660000 2633200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97632e+03 1.16226e+04 1.69148e+01 5.05914e+01 -8.97920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33658e+04 -1.49128e+04 -1.23404e+05 3.03855e+04 -9.30187e+04 Temperature Pressure (bar) Constr. rmsd 2.97599e+02 -6.38653e+01 1.94166e-04 DD step 131664999 load imb.: force 27.0% Step Time Lambda 131665000 2633300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05120e+03 1.18389e+04 2.00455e+01 6.32816e+01 -8.87602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34491e+04 -1.50217e+04 -1.22258e+05 3.09579e+04 -9.12997e+04 Temperature Pressure (bar) Constr. rmsd 3.03205e+02 -2.01395e+01 1.91954e-04 DD step 131669999 load imb.: force 24.3% Step Time Lambda 131670000 2633400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03783e+03 1.18692e+04 4.05381e+01 5.39652e+01 -8.86207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42431e+04 -1.49724e+04 -1.22835e+05 3.04688e+04 -9.23658e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 5.80573e+01 1.90163e-04 DD step 131674999 load imb.: force 21.4% Step Time Lambda 131675000 2633500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05729e+03 1.18355e+04 2.16196e+01 5.57925e+01 -8.89479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42385e+04 -1.49003e+04 -1.23116e+05 3.06606e+04 -9.24559e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 7.38864e+00 2.00329e-04 DD step 131679999 load imb.: force 24.5% Step Time Lambda 131680000 2633600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93547e+03 1.18548e+04 2.58756e+01 4.94793e+01 -8.89425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35510e+04 -1.49356e+04 -1.22564e+05 3.10799e+04 -9.14836e+04 Temperature Pressure (bar) Constr. rmsd 3.04400e+02 -3.28058e+01 1.96087e-04 DD step 131684999 load imb.: force 21.4% Step Time Lambda 131685000 2633700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89589e+03 1.17724e+04 1.35996e+01 4.54430e+01 -8.93068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41421e+04 -1.48462e+04 -1.23568e+05 3.04769e+04 -9.30909e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 -1.33938e+01 2.04211e-04 DD step 131689999 load imb.: force 20.1% Step Time Lambda 131690000 2633800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19363e+03 1.18204e+04 1.08485e+01 5.37984e+01 -8.93370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41611e+04 -1.50723e+04 -1.23492e+05 3.03402e+04 -9.31515e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 8.01023e+01 1.92570e-04 DD step 131694999 load imb.: force 21.1% Step Time Lambda 131695000 2633900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05895e+03 1.17615e+04 1.45654e+01 6.90752e+01 -8.92144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.50075e+04 -1.23306e+05 3.05244e+04 -9.27816e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 7.19153e+01 1.92510e-04 DD step 131699999 load imb.: force 25.5% Step Time Lambda 131700000 2634000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95854e+03 1.17765e+04 2.20444e+01 5.56607e+01 -8.95419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40764e+04 -1.49808e+04 -1.23786e+05 3.03584e+04 -9.34278e+04 Temperature Pressure (bar) Constr. rmsd 2.97334e+02 1.39845e+02 1.93044e-04 DD step 131704999 load imb.: force 22.1% Step Time Lambda 131705000 2634100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87881e+03 1.17326e+04 1.72606e+01 5.32512e+01 -8.91782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35239e+04 -1.49274e+04 -1.22948e+05 3.04807e+04 -9.24669e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 -3.17656e+01 2.08109e-04 DD step 131709999 load imb.: force 25.9% Step Time Lambda 131710000 2634200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00939e+03 1.18314e+04 1.73234e+01 6.78666e+01 -8.94604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35310e+04 -1.48993e+04 -1.22965e+05 3.07201e+04 -9.22446e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 -9.73874e+01 2.09743e-04 DD step 131714999 load imb.: force 22.8% Step Time Lambda 131715000 2634300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97457e+03 1.18143e+04 1.59022e+01 6.15249e+01 -8.98411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34600e+04 -1.50512e+04 -1.23486e+05 3.08098e+04 -9.26762e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 -7.00174e+01 1.98513e-04 DD step 131719999 load imb.: force 22.2% Step Time Lambda 131720000 2634400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08488e+03 1.21030e+04 1.52817e+01 7.45928e+01 -8.94808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39029e+04 -1.50318e+04 -1.23138e+05 3.01636e+04 -9.29740e+04 Temperature Pressure (bar) Constr. rmsd 2.95426e+02 -2.69749e+01 1.86386e-04 DD step 131724999 load imb.: force 25.7% Step Time Lambda 131725000 2634500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10751e+03 1.21248e+04 1.16538e+01 5.87423e+01 -8.97793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39647e+04 -1.51026e+04 -1.23544e+05 3.05927e+04 -9.29511e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -1.44166e+02 2.07377e-04 DD step 131729999 load imb.: force 21.4% Step Time Lambda 131730000 2634600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13311e+03 1.18805e+04 1.38614e+01 5.43596e+01 -8.87088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.49467e+04 -1.22599e+05 3.03995e+04 -9.21993e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 1.24428e+01 1.92025e-04 DD step 131734999 load imb.: force 23.4% Step Time Lambda 131735000 2634700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71574e+03 1.18156e+04 1.47982e+01 5.81839e+01 -8.91595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36047e+04 -1.49013e+04 -1.23061e+05 3.09469e+04 -9.21143e+04 Temperature Pressure (bar) Constr. rmsd 3.03098e+02 -5.22521e+01 1.94003e-04 DD step 131739999 load imb.: force 20.3% Step Time Lambda 131740000 2634800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07966e+03 1.19679e+04 1.62112e+01 6.42831e+01 -8.95170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.50746e+04 -1.23819e+05 3.06412e+04 -9.31781e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 9.71668e+01 1.94927e-04 DD step 131744999 load imb.: force 23.0% Step Time Lambda 131745000 2634900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95304e+03 1.18918e+04 1.79761e+01 5.53955e+01 -8.89571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46028e+04 -1.50250e+04 -1.23667e+05 3.07274e+04 -9.29394e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 2.55654e+01 1.90671e-04 DD step 131749999 load imb.: force 26.2% Step Time Lambda 131750000 2635000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07265e+03 1.17623e+04 2.00145e+01 5.97784e+01 -8.94961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41459e+04 -1.49199e+04 -1.23647e+05 3.07920e+04 -9.28551e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -7.48603e+01 1.88981e-04 DD step 131754999 load imb.: force 20.9% Step Time Lambda 131755000 2635100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96545e+03 1.20797e+04 1.09681e+01 4.06637e+01 -8.86454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44024e+04 -1.50369e+04 -1.22988e+05 3.08243e+04 -9.21636e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -6.89753e+01 1.97188e-04 DD step 131759999 load imb.: force 22.2% Step Time Lambda 131760000 2635200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93778e+03 1.16889e+04 1.06682e+01 6.18401e+01 -8.88504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36554e+04 -1.48292e+04 -1.22636e+05 3.05056e+04 -9.21302e+04 Temperature Pressure (bar) Constr. rmsd 2.98775e+02 4.09289e+01 1.96193e-04 DD step 131764999 load imb.: force 21.4% Step Time Lambda 131765000 2635300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06066e+03 1.18273e+04 2.79018e+01 4.45797e+01 -8.90075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39928e+04 -1.49699e+04 -1.23010e+05 3.07311e+04 -9.22786e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 1.11593e+01 1.97483e-04 DD step 131769999 load imb.: force 21.3% Step Time Lambda 131770000 2635400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84427e+03 1.18642e+04 1.29354e+01 6.77313e+01 -8.96206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39526e+04 -1.47533e+04 -1.23537e+05 3.08837e+04 -9.26537e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 -1.89988e+01 2.05906e-04 DD step 131774999 load imb.: force 26.5% Step Time Lambda 131775000 2635500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96254e+03 1.20097e+04 1.41281e+01 5.77384e+01 -8.96896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43598e+04 -1.50606e+04 -1.24066e+05 3.06359e+04 -9.34300e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 -2.45993e+01 1.86358e-04 DD step 131779999 load imb.: force 26.8% Step Time Lambda 131780000 2635600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14159e+03 1.18574e+04 2.67998e+01 6.60733e+01 -8.92887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39971e+04 -1.50471e+04 -1.23241e+05 3.02459e+04 -9.29952e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 1.22609e+02 1.93711e-04 DD step 131784999 load imb.: force 21.6% Step Time Lambda 131785000 2635700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83246e+03 1.19813e+04 1.80868e+01 5.38480e+01 -8.94822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33673e+04 -1.48578e+04 -1.22822e+05 3.08307e+04 -9.19909e+04 Temperature Pressure (bar) Constr. rmsd 3.01959e+02 -1.60530e+00 2.08013e-04 DD step 131789999 load imb.: force 21.7% Step Time Lambda 131790000 2635800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26436e+03 1.18130e+04 1.09850e+01 3.66525e+01 -8.92492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38694e+04 -1.51451e+04 -1.23139e+05 3.03568e+04 -9.27820e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 9.64886e+01 1.94908e-04 DD step 131794999 load imb.: force 21.0% Step Time Lambda 131795000 2635900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00662e+03 1.20791e+04 1.84570e+01 5.40619e+01 -8.90351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38705e+04 -1.51343e+04 -1.22882e+05 3.10464e+04 -9.18353e+04 Temperature Pressure (bar) Constr. rmsd 3.04071e+02 -2.87312e+01 2.03346e-04 DD step 131799999 load imb.: force 22.1% Step Time Lambda 131800000 2636000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07355e+03 1.20501e+04 2.05783e+01 6.56075e+01 -8.99694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.49957e+04 -1.24200e+05 3.04366e+04 -9.37633e+04 Temperature Pressure (bar) Constr. rmsd 2.98100e+02 1.95003e+01 2.06478e-04 DD step 131804999 load imb.: force 25.0% Step Time Lambda 131805000 2636100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94824e+03 1.19711e+04 1.92816e+01 7.32288e+01 -8.94596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38860e+04 -1.50597e+04 -1.23393e+05 3.04351e+04 -9.29583e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -2.79394e+01 1.87678e-04 DD step 131809999 load imb.: force 22.0% Step Time Lambda 131810000 2636200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98738e+03 1.18456e+04 1.84674e+01 5.85953e+01 -8.93685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35269e+04 -1.49747e+04 -1.22960e+05 3.07930e+04 -9.21671e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 -3.29362e+01 1.89189e-04 DD step 131814999 load imb.: force 18.6% Step Time Lambda 131815000 2636300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99104e+03 1.18797e+04 1.77181e+01 7.53095e+01 -8.95823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39948e+04 -1.49853e+04 -1.23599e+05 3.09592e+04 -9.26394e+04 Temperature Pressure (bar) Constr. rmsd 3.03218e+02 2.98536e+01 1.96511e-04 DD step 131819999 load imb.: force 24.7% Step Time Lambda 131820000 2636400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07525e+03 1.17181e+04 9.53830e+00 4.81255e+01 -9.00232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36413e+04 -1.49888e+04 -1.23802e+05 3.06637e+04 -9.31386e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 2.75080e+01 1.88025e-04 DD step 131824999 load imb.: force 24.2% Step Time Lambda 131825000 2636500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94478e+03 1.19389e+04 1.43493e+01 5.56963e+01 -8.99867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36889e+04 -1.50252e+04 -1.23747e+05 3.05891e+04 -9.31580e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -1.42459e+02 2.05830e-04 DD step 131829999 load imb.: force 22.8% Step Time Lambda 131830000 2636600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98426e+03 1.17401e+04 1.97441e+01 6.03627e+01 -8.92385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36259e+04 -1.49656e+04 -1.23026e+05 3.07111e+04 -9.23144e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 -3.50260e+01 1.98451e-04 DD step 131834999 load imb.: force 23.2% Step Time Lambda 131835000 2636700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89302e+03 1.20575e+04 1.64754e+01 5.75781e+01 -8.90666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40065e+04 -1.49703e+04 -1.23019e+05 3.03848e+04 -9.26340e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 -1.23977e+02 1.87210e-04 DD step 131839999 load imb.: force 24.4% Step Time Lambda 131840000 2636800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00980e+03 1.18753e+04 2.68166e+01 6.72736e+01 -8.95553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39024e+04 -1.49010e+04 -1.23380e+05 3.03467e+04 -9.30329e+04 Temperature Pressure (bar) Constr. rmsd 2.97219e+02 -5.63505e+01 1.91440e-04 DD step 131844999 load imb.: force 24.8% Step Time Lambda 131845000 2636900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14427e+03 1.17588e+04 1.34978e+01 7.02739e+01 -8.95119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41255e+04 -1.49445e+04 -1.23595e+05 3.07184e+04 -9.28766e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 1.39720e+01 1.90289e-04 DD step 131849999 load imb.: force 22.9% Step Time Lambda 131850000 2637000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07540e+03 1.19200e+04 4.26560e+01 7.73883e+01 -8.93606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42518e+04 -1.50819e+04 -1.23579e+05 3.08418e+04 -9.27370e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 -3.84445e+01 1.98006e-04 DD step 131854999 load imb.: force 21.1% Step Time Lambda 131855000 2637100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17466e+03 1.19405e+04 2.35603e+01 6.15196e+01 -8.92914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40370e+04 -1.50501e+04 -1.23178e+05 3.11279e+04 -9.20504e+04 Temperature Pressure (bar) Constr. rmsd 3.04870e+02 1.41672e+02 1.98188e-04 DD step 131859999 load imb.: force 27.6% Step Time Lambda 131860000 2637200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86791e+03 1.19126e+04 6.52082e+00 7.00530e+01 -8.96587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37415e+04 -1.49412e+04 -1.23484e+05 3.02839e+04 -9.32004e+04 Temperature Pressure (bar) Constr. rmsd 2.96604e+02 1.55577e+01 2.00408e-04 DD step 131864999 load imb.: force 27.4% Step Time Lambda 131865000 2637300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08046e+03 1.19840e+04 1.57141e+01 5.23405e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40560e+04 -1.49995e+04 -1.23305e+05 3.07616e+04 -9.25436e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 -6.38718e+01 2.01503e-04 DD step 131869999 load imb.: force 22.9% Step Time Lambda 131870000 2637400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08830e+03 1.18841e+04 1.52225e+01 5.40766e+01 -8.89902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38554e+04 -1.49650e+04 -1.22769e+05 3.09733e+04 -9.17956e+04 Temperature Pressure (bar) Constr. rmsd 3.03356e+02 1.28281e+02 2.02951e-04 DD step 131874999 load imb.: force 23.6% Step Time Lambda 131875000 2637500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86404e+03 1.20750e+04 2.09763e+01 5.56046e+01 -8.93627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38378e+04 -1.50570e+04 -1.23242e+05 3.05802e+04 -9.26617e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 4.79986e+01 1.88031e-04 DD step 131879999 load imb.: force 25.7% Step Time Lambda 131880000 2637600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05474e+03 1.17757e+04 9.69725e+00 5.80610e+01 -8.97440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36487e+04 -1.50138e+04 -1.23508e+05 3.08765e+04 -9.26318e+04 Temperature Pressure (bar) Constr. rmsd 3.02408e+02 9.85929e+01 2.04289e-04 DD step 131884999 load imb.: force 22.6% Step Time Lambda 131885000 2637700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21384e+03 1.19599e+04 1.16683e+01 5.18323e+01 -8.85759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45437e+04 -1.51475e+04 -1.23030e+05 3.10775e+04 -9.19523e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 5.36909e+00 2.08128e-04 DD step 131889999 load imb.: force 21.8% Step Time Lambda 131890000 2637800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85164e+03 1.18694e+04 1.84269e+01 5.68075e+01 -8.86711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40316e+04 -1.49506e+04 -1.22857e+05 3.07765e+04 -9.20805e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 -2.09331e+01 1.90131e-04 DD step 131894999 load imb.: force 20.7% Step Time Lambda 131895000 2637900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79333e+03 1.19111e+04 1.68017e+01 6.70344e+01 -8.90571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35692e+04 -1.49644e+04 -1.22802e+05 3.06032e+04 -9.21992e+04 Temperature Pressure (bar) Constr. rmsd 2.99731e+02 -3.80030e+01 2.07523e-04 DD step 131899999 load imb.: force 20.7% Step Time Lambda 131900000 2638000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96861e+03 1.20085e+04 1.08375e+01 7.56640e+01 -8.98656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40488e+04 -1.50926e+04 -1.23943e+05 3.08119e+04 -9.31315e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 4.00711e+01 1.95226e-04 DD step 131904999 load imb.: force 22.8% Step Time Lambda 131905000 2638100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93407e+03 1.19461e+04 2.34989e+01 5.52517e+01 -8.89948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39274e+04 -1.50564e+04 -1.23020e+05 3.05958e+04 -9.24239e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 1.24381e+01 1.91172e-04 DD step 131909999 load imb.: force 22.9% Step Time Lambda 131910000 2638200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08282e+03 1.18794e+04 1.54759e+01 7.47129e+01 -8.93398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42518e+04 -1.49582e+04 -1.23497e+05 3.02928e+04 -9.32047e+04 Temperature Pressure (bar) Constr. rmsd 2.96691e+02 -6.41450e+01 1.94539e-04 DD step 131914999 load imb.: force 19.7% Step Time Lambda 131915000 2638300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88985e+03 1.19220e+04 9.38586e+00 4.24230e+01 -8.97824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35965e+04 -1.48269e+04 -1.23342e+05 3.07140e+04 -9.26283e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 6.36219e+01 2.00664e-04 DD step 131919999 load imb.: force 25.1% Step Time Lambda 131920000 2638400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96257e+03 1.17846e+04 1.74303e+01 6.55313e+01 -8.94346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39986e+04 -1.49807e+04 -1.23584e+05 3.06269e+04 -9.29569e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 9.76395e+00 1.86690e-04 DD step 131924999 load imb.: force 22.0% Step Time Lambda 131925000 2638500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95848e+03 1.17340e+04 2.49325e+01 7.85186e+01 -8.93996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37941e+04 -1.49683e+04 -1.23366e+05 3.07612e+04 -9.26048e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 3.73921e+01 1.89914e-04 DD step 131929999 load imb.: force 30.6% Step Time Lambda 131930000 2638600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06475e+03 1.20490e+04 2.53733e+01 5.19941e+01 -9.03440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37661e+04 -1.51094e+04 -1.24028e+05 3.06532e+04 -9.33753e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 3.94602e+01 1.94985e-04 DD step 131934999 load imb.: force 23.8% Step Time Lambda 131935000 2638700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10075e+03 1.20323e+04 4.03153e+01 4.62198e+01 -8.93123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40778e+04 -1.51900e+04 -1.23361e+05 3.03662e+04 -9.29944e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 -6.42060e+01 1.98408e-04 DD step 131939999 load imb.: force 24.7% Step Time Lambda 131940000 2638800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16232e+03 1.19873e+04 2.72510e+01 5.07717e+01 -8.95386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36840e+04 -1.51446e+04 -1.23140e+05 3.06281e+04 -9.25114e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 -2.08665e+01 2.06404e-04 DD step 131944999 load imb.: force 22.7% Step Time Lambda 131945000 2638900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95435e+03 1.20821e+04 1.91194e+01 6.69079e+01 -8.94285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38167e+04 -1.50199e+04 -1.23143e+05 3.06246e+04 -9.25179e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 4.58469e+01 2.01422e-04 DD step 131949999 load imb.: force 24.5% Step Time Lambda 131950000 2639000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00049e+03 1.19167e+04 1.59904e+01 7.07856e+01 -8.90664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42489e+04 -1.50886e+04 -1.23400e+05 3.08110e+04 -9.25889e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -2.31070e+01 1.92277e-04 DD step 131954999 load imb.: force 22.9% Step Time Lambda 131955000 2639100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16179e+03 1.20183e+04 1.13105e+01 8.40962e+01 -8.96027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39880e+04 -1.50266e+04 -1.23342e+05 3.06579e+04 -9.26839e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 1.99854e+01 1.93036e-04 DD step 131959999 load imb.: force 23.1% Step Time Lambda 131960000 2639200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06514e+03 1.20543e+04 1.84530e+01 5.61030e+01 -8.93959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42396e+04 -1.52432e+04 -1.23685e+05 3.00050e+04 -9.36797e+04 Temperature Pressure (bar) Constr. rmsd 2.93872e+02 2.53473e+01 1.98598e-04 DD step 131964999 load imb.: force 20.2% Step Time Lambda 131965000 2639300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31236e+03 1.19082e+04 2.30965e+01 5.94467e+01 -8.92598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38277e+04 -1.51365e+04 -1.22921e+05 3.07949e+04 -9.21260e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 -5.94196e+01 2.04119e-04 DD step 131969999 load imb.: force 23.1% Step Time Lambda 131970000 2639400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05719e+03 1.19429e+04 2.15873e+01 4.17822e+01 -8.89011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40794e+04 -1.50759e+04 -1.22993e+05 3.03426e+04 -9.26504e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 3.31991e+01 1.87532e-04 Writing checkpoint, step 131974395 at Sun Apr 5 01:24:02 2015 DD step 131974999 load imb.: force 23.2% Step Time Lambda 131975000 2639500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15524e+03 1.16629e+04 1.68735e+01 5.53012e+01 -8.93920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37712e+04 -1.49048e+04 -1.23178e+05 3.05841e+04 -9.25936e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 -1.64786e+01 2.07081e-04 DD step 131979999 load imb.: force 25.7% Step Time Lambda 131980000 2639600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02392e+03 1.21705e+04 1.87442e+01 5.74920e+01 -8.87600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43383e+04 -1.51430e+04 -1.22971e+05 3.07828e+04 -9.21879e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 2.37718e+00 1.95160e-04 DD step 131984999 load imb.: force 24.1% Step Time Lambda 131985000 2639700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84826e+03 1.16867e+04 2.15371e+01 4.77709e+01 -8.91275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34291e+04 -1.48869e+04 -1.22839e+05 3.02862e+04 -9.25530e+04 Temperature Pressure (bar) Constr. rmsd 2.96627e+02 -7.12842e+01 1.86372e-04 DD step 131989999 load imb.: force 21.6% Step Time Lambda 131990000 2639800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04817e+03 1.19762e+04 2.33531e+01 5.57447e+01 -8.91093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41898e+04 -1.50555e+04 -1.23251e+05 3.06004e+04 -9.26506e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -9.49603e+00 2.11129e-04 DD step 131994999 load imb.: force 26.1% Step Time Lambda 131995000 2639900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05134e+03 1.17716e+04 2.78701e+01 6.39473e+01 -8.94166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38849e+04 -1.50160e+04 -1.23403e+05 3.06656e+04 -9.27371e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 -1.88054e+00 1.96713e-04 DD step 131999999 load imb.: force 22.2% Step Time Lambda 132000000 2640000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00685e+03 1.20608e+04 1.92802e+01 4.79422e+01 -8.94084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49152e+04 -1.51159e+04 -1.24305e+05 3.05780e+04 -9.37267e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 -1.02598e+02 2.06379e-04 DD step 132004999 load imb.: force 25.0% Step Time Lambda 132005000 2640100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95645e+03 1.16290e+04 1.75704e+01 4.90964e+01 -8.93800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28776e+04 -1.48824e+04 -1.22488e+05 3.07298e+04 -9.17581e+04 Temperature Pressure (bar) Constr. rmsd 3.00971e+02 2.36339e+01 1.89475e-04 DD step 132009999 load imb.: force 21.7% Step Time Lambda 132010000 2640200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32569e+03 1.18151e+04 1.13078e+01 4.08636e+01 -8.92985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36995e+04 -1.49920e+04 -1.22797e+05 3.06785e+04 -9.21185e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 -1.61670e+01 2.11409e-04 DD step 132014999 load imb.: force 22.1% Step Time Lambda 132015000 2640300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12131e+03 1.19883e+04 1.51536e+01 5.01863e+01 -8.92990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40225e+04 -1.50950e+04 -1.23241e+05 3.05682e+04 -9.26732e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 -1.72452e+02 1.98010e-04 DD step 132019999 load imb.: force 20.6% Step Time Lambda 132020000 2640400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00347e+03 1.19558e+04 1.48736e+01 5.94594e+01 -8.92935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43922e+04 -1.50875e+04 -1.23740e+05 3.11062e+04 -9.26335e+04 Temperature Pressure (bar) Constr. rmsd 3.04657e+02 -5.46684e+00 2.06608e-04 DD step 132024999 load imb.: force 21.4% Step Time Lambda 132025000 2640500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88261e+03 1.19910e+04 1.84220e+01 5.31888e+01 -8.91154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45928e+04 -1.51612e+04 -1.23924e+05 3.05131e+04 -9.34110e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 3.73236e+01 2.03187e-04 DD step 132029999 load imb.: force 28.4% Step Time Lambda 132030000 2640600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95614e+03 1.19841e+04 1.75284e+01 5.16756e+01 -8.83580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36873e+04 -1.50572e+04 -1.22093e+05 3.06972e+04 -9.13959e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 2.60319e+00 1.90423e-04 DD step 132034999 load imb.: force 20.8% Step Time Lambda 132035000 2640700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98043e+03 1.18794e+04 2.27607e+01 7.39160e+01 -8.92006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42721e+04 -1.50689e+04 -1.23585e+05 3.08715e+04 -9.27136e+04 Temperature Pressure (bar) Constr. rmsd 3.02359e+02 2.60063e+01 1.97709e-04 DD step 132039999 load imb.: force 22.4% Step Time Lambda 132040000 2640800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11003e+03 1.19009e+04 1.88399e+01 5.94063e+01 -8.91329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38631e+04 -1.49775e+04 -1.22884e+05 3.08073e+04 -9.20770e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 7.52755e+01 1.87046e-04 DD step 132044999 load imb.: force 20.5% Step Time Lambda 132045000 2640900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99740e+03 1.20209e+04 3.91899e+01 6.14060e+01 -8.95962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42413e+04 -1.51014e+04 -1.23820e+05 3.07627e+04 -9.30573e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 5.28331e+01 1.85881e-04 DD step 132049999 load imb.: force 22.9% Step Time Lambda 132050000 2641000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13413e+03 1.18043e+04 1.74383e+01 5.77572e+01 -8.89452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38980e+04 -1.51400e+04 -1.22969e+05 3.03170e+04 -9.26525e+04 Temperature Pressure (bar) Constr. rmsd 2.96928e+02 -8.17756e+00 2.05441e-04 DD step 132054999 load imb.: force 21.0% Step Time Lambda 132055000 2641100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19333e+03 1.18309e+04 1.29500e+01 4.88635e+01 -8.93090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48040e+04 -1.50214e+04 -1.24048e+05 3.08581e+04 -9.31902e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 3.73762e+01 2.06828e-04 DD step 132059999 load imb.: force 23.7% Step Time Lambda 132060000 2641200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17007e+03 1.18660e+04 1.45448e+01 5.26204e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38133e+04 -1.50400e+04 -1.23311e+05 3.09353e+04 -9.23761e+04 Temperature Pressure (bar) Constr. rmsd 3.02984e+02 -6.59697e+01 2.11739e-04 DD step 132064999 load imb.: force 28.5% Step Time Lambda 132065000 2641300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13552e+03 1.21338e+04 1.09287e+01 4.31501e+01 -8.94894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44995e+04 -1.51149e+04 -1.23780e+05 3.01117e+04 -9.36686e+04 Temperature Pressure (bar) Constr. rmsd 2.94918e+02 -3.07208e+01 1.89559e-04 DD step 132069999 load imb.: force 25.0% Step Time Lambda 132070000 2641400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99630e+03 1.20766e+04 1.96255e+01 3.72317e+01 -8.90405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43276e+04 -1.51482e+04 -1.23386e+05 3.07329e+04 -9.26535e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 -1.97818e+01 1.87052e-04 DD step 132074999 load imb.: force 22.4% Step Time Lambda 132075000 2641500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95805e+03 1.18806e+04 1.34301e+01 3.97353e+01 -8.95942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39920e+04 -1.50228e+04 -1.23717e+05 3.06204e+04 -9.30968e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 2.74200e+00 1.88383e-04 DD step 132079999 load imb.: force 26.1% Step Time Lambda 132080000 2641600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99330e+03 1.19249e+04 2.13951e+01 5.81213e+01 -8.88508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41711e+04 -1.49913e+04 -1.23015e+05 3.08638e+04 -9.21517e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 -5.85421e+01 2.11308e-04 DD step 132084999 load imb.: force 22.7% Step Time Lambda 132085000 2641700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20455e+03 1.19243e+04 3.34040e+01 4.01024e+01 -8.92463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41532e+04 -1.51668e+04 -1.23364e+05 3.08178e+04 -9.25462e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 -4.50893e+01 1.94962e-04 DD step 132089999 load imb.: force 23.2% Step Time Lambda 132090000 2641800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08535e+03 1.16487e+04 3.80543e+01 5.07872e+01 -8.88512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31134e+04 -1.48628e+04 -1.22005e+05 3.11746e+04 -9.08299e+04 Temperature Pressure (bar) Constr. rmsd 3.05327e+02 1.47675e+01 2.00753e-04 DD step 132094999 load imb.: force 18.7% Step Time Lambda 132095000 2641900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12781e+03 1.19170e+04 1.52857e+01 6.42562e+01 -8.98175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38430e+04 -1.52037e+04 -1.23740e+05 3.10038e+04 -9.27362e+04 Temperature Pressure (bar) Constr. rmsd 3.03654e+02 9.20618e+00 1.98926e-04 DD step 132099999 load imb.: force 22.8% Step Time Lambda 132100000 2642000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20597e+03 1.19102e+04 1.28304e+01 5.60345e+01 -8.97233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40378e+04 -1.50930e+04 -1.23669e+05 3.04909e+04 -9.31781e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -4.24200e+01 2.05225e-04 DD step 132104999 load imb.: force 22.0% Step Time Lambda 132105000 2642100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14686e+03 1.16661e+04 9.04283e+00 7.39224e+01 -8.95356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36665e+04 -1.49292e+04 -1.23235e+05 3.05416e+04 -9.26938e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 2.98108e+01 1.95002e-04 DD step 132109999 load imb.: force 23.2% Step Time Lambda 132110000 2642200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96869e+03 1.18441e+04 1.77289e+01 5.92121e+01 -8.92861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40937e+04 -1.50121e+04 -1.23502e+05 3.03292e+04 -9.31730e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 3.83333e+01 1.96961e-04 DD step 132114999 load imb.: force 22.6% Step Time Lambda 132115000 2642300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08070e+03 1.20129e+04 2.13594e+01 5.51104e+01 -8.95020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39433e+04 -1.48963e+04 -1.23171e+05 3.07574e+04 -9.24141e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 -4.38389e+01 1.96217e-04 DD step 132119999 load imb.: force 22.2% Step Time Lambda 132120000 2642400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06253e+03 1.18499e+04 1.46613e+01 5.83072e+01 -8.94700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39030e+04 -1.49934e+04 -1.23381e+05 3.08533e+04 -9.25278e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 -1.62605e+01 1.89825e-04 DD step 132124999 load imb.: force 22.7% Step Time Lambda 132125000 2642500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82670e+03 1.19411e+04 1.32648e+01 5.44369e+01 -8.97565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40109e+04 -1.50828e+04 -1.24015e+05 3.07356e+04 -9.32791e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 -6.11408e+01 2.07375e-04 DD step 132129999 load imb.: force 22.7% Step Time Lambda 132130000 2642600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89192e+03 1.20645e+04 1.53815e+01 6.15826e+01 -8.97263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41413e+04 -1.48658e+04 -1.23700e+05 3.09722e+04 -9.27278e+04 Temperature Pressure (bar) Constr. rmsd 3.03345e+02 -2.38750e+01 2.02943e-04 DD step 132134999 load imb.: force 21.5% Step Time Lambda 132135000 2642700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02757e+03 1.18589e+04 2.49723e+01 5.75018e+01 -8.88016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.49962e+04 -1.23096e+05 3.13497e+04 -9.17467e+04 Temperature Pressure (bar) Constr. rmsd 3.07043e+02 -1.45638e+00 2.03438e-04 DD step 132139999 load imb.: force 23.9% Step Time Lambda 132140000 2642800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06639e+03 1.20034e+04 2.08408e+01 5.62762e+01 -8.92099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41054e+04 -1.50732e+04 -1.23242e+05 3.01686e+04 -9.30731e+04 Temperature Pressure (bar) Constr. rmsd 2.95475e+02 -2.44581e+01 1.87515e-04 DD step 132144999 load imb.: force 23.5% Step Time Lambda 132145000 2642900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17282e+03 1.21206e+04 1.57221e+01 6.17321e+01 -8.94831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.52215e+04 -1.23966e+05 3.07370e+04 -9.32287e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 -6.78105e+00 2.02232e-04 DD step 132149999 load imb.: force 20.2% Step Time Lambda 132150000 2643000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06660e+03 1.19424e+04 1.23254e+01 3.94979e+01 -8.94998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36915e+04 -1.49241e+04 -1.23055e+05 3.06534e+04 -9.24013e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -6.93101e+01 1.97739e-04 DD step 132154999 load imb.: force 27.2% Step Time Lambda 132155000 2643100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10563e+03 1.20921e+04 1.75055e+01 7.83702e+01 -8.95887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36393e+04 -1.50624e+04 -1.22997e+05 3.06515e+04 -9.23453e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 4.53613e+01 2.08352e-04 DD step 132159999 load imb.: force 17.6% Step Time Lambda 132160000 2643200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00169e+03 1.17962e+04 2.72214e+01 6.01562e+01 -8.93345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39469e+04 -1.50008e+04 -1.23397e+05 3.05870e+04 -9.28099e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 -2.85026e+00 2.00221e-04 DD step 132164999 load imb.: force 24.2% Step Time Lambda 132165000 2643300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97820e+03 1.22169e+04 1.10455e+01 6.54409e+01 -8.94083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34707e+04 -1.51137e+04 -1.22721e+05 3.07303e+04 -9.19908e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 3.05595e+01 1.89711e-04 DD step 132169999 load imb.: force 21.6% Step Time Lambda 132170000 2643400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94896e+03 1.20005e+04 1.18506e+01 4.05528e+01 -8.97726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39058e+04 -1.50467e+04 -1.23723e+05 3.05242e+04 -9.31990e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 1.65350e+01 1.98787e-04 DD step 132174999 load imb.: force 23.7% Step Time Lambda 132175000 2643500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01238e+03 1.18937e+04 1.03689e+01 6.90015e+01 -8.91344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36859e+04 -1.50283e+04 -1.22863e+05 3.08863e+04 -9.19769e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 1.26543e+01 1.98119e-04 DD step 132179999 load imb.: force 25.2% Step Time Lambda 132180000 2643600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12565e+03 1.17366e+04 1.63380e+01 3.97766e+01 -8.94962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38120e+04 -1.49798e+04 -1.23370e+05 3.10849e+04 -9.22847e+04 Temperature Pressure (bar) Constr. rmsd 3.04449e+02 -3.69690e+00 1.96900e-04 DD step 132184999 load imb.: force 21.8% Step Time Lambda 132185000 2643700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06321e+03 1.18689e+04 2.14121e+01 6.78059e+01 -8.92685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43049e+04 -1.50367e+04 -1.23589e+05 3.06324e+04 -9.29564e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 2.24040e+01 1.95709e-04 DD step 132189999 load imb.: force 21.6% Step Time Lambda 132190000 2643800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07339e+03 1.18592e+04 8.53117e+00 5.15513e+01 -8.91090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.49541e+04 -1.23558e+05 3.03361e+04 -9.32216e+04 Temperature Pressure (bar) Constr. rmsd 2.97115e+02 -3.44304e-01 1.95058e-04 DD step 132194999 load imb.: force 25.1% Step Time Lambda 132195000 2643900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90567e+03 1.19378e+04 2.08298e+01 5.77569e+01 -8.89943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38107e+04 -1.50392e+04 -1.22922e+05 3.04844e+04 -9.24377e+04 Temperature Pressure (bar) Constr. rmsd 2.98567e+02 -1.36567e+02 1.95638e-04 DD step 132199999 load imb.: force 25.3% Step Time Lambda 132200000 2644000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10407e+03 1.20570e+04 2.30899e+01 5.42398e+01 -8.94148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44416e+04 -1.52026e+04 -1.23821e+05 3.01982e+04 -9.36223e+04 Temperature Pressure (bar) Constr. rmsd 2.95765e+02 -4.31116e+01 1.91549e-04 DD step 132204999 load imb.: force 23.5% Step Time Lambda 132205000 2644100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01760e+03 1.19016e+04 2.56615e+01 7.62517e+01 -8.96852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42703e+04 -1.50665e+04 -1.24001e+05 3.02749e+04 -9.37261e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 2.98725e-01 2.02732e-04 DD step 132209999 load imb.: force 27.9% Step Time Lambda 132210000 2644200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03617e+03 1.20656e+04 1.46887e+01 5.53857e+01 -8.90038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49419e+04 -1.52103e+04 -1.23984e+05 3.06649e+04 -9.33192e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 1.03951e+01 1.95580e-04 DD step 132214999 load imb.: force 23.9% Step Time Lambda 132215000 2644300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93189e+03 1.18950e+04 2.58371e+01 6.15734e+01 -8.92492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36128e+04 -1.49558e+04 -1.22903e+05 3.07332e+04 -9.21703e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 -1.60249e+01 2.00374e-04 DD step 132219999 load imb.: force 21.1% Step Time Lambda 132220000 2644400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10927e+03 1.18740e+04 1.98982e+01 4.69738e+01 -8.94414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39673e+04 -1.51299e+04 -1.23488e+05 3.14369e+04 -9.20515e+04 Temperature Pressure (bar) Constr. rmsd 3.07897e+02 7.15689e+01 1.93600e-04 DD step 132224999 load imb.: force 21.5% Step Time Lambda 132225000 2644500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09278e+03 1.19893e+04 1.33677e+01 6.97467e+01 -8.96330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42501e+04 -1.49667e+04 -1.23685e+05 3.06768e+04 -9.30078e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 1.61814e+01 1.88978e-04 DD step 132229999 load imb.: force 21.2% Step Time Lambda 132230000 2644600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04776e+03 1.18190e+04 1.76934e+01 6.31372e+01 -8.95691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39854e+04 -1.49531e+04 -1.23560e+05 3.04568e+04 -9.31030e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 1.31366e+01 1.85682e-04 DD step 132234999 load imb.: force 22.1% Step Time Lambda 132235000 2644700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14071e+03 1.17866e+04 9.55379e+00 8.03364e+01 -8.93558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39000e+04 -1.51564e+04 -1.23395e+05 3.07458e+04 -9.26491e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 3.03055e+01 1.99521e-04 DD step 132239999 load imb.: force 21.1% Step Time Lambda 132240000 2644800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92192e+03 1.22617e+04 1.76437e+01 6.42944e+01 -8.88031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51867e+04 -1.52496e+04 -1.23974e+05 3.08326e+04 -9.31412e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 1.44016e+01 2.06508e-04 DD step 132244999 load imb.: force 24.1% Step Time Lambda 132245000 2644900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94867e+03 1.18156e+04 2.62813e+01 6.15739e+01 -8.90773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36893e+04 -1.49366e+04 -1.22851e+05 3.05653e+04 -9.22857e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 2.07964e+01 1.95855e-04 DD step 132249999 load imb.: force 22.9% Step Time Lambda 132250000 2645000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88048e+03 1.20966e+04 1.65948e+01 5.81190e+01 -8.95574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.50444e+04 -1.24259e+05 3.05070e+04 -9.37518e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 3.56501e+01 1.91561e-04 DD step 132254999 load imb.: force 21.2% Step Time Lambda 132255000 2645100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06492e+03 1.19175e+04 1.88008e+01 6.62171e+01 -8.94210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40899e+04 -1.49577e+04 -1.23401e+05 3.06328e+04 -9.27683e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 2.14062e+00 1.89237e-04 DD step 132259999 load imb.: force 23.4% Step Time Lambda 132260000 2645200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24871e+03 1.17250e+04 3.06643e+01 8.26358e+01 -8.89376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42346e+04 -1.50189e+04 -1.23104e+05 3.07371e+04 -9.23670e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 3.39787e+01 2.00580e-04 DD step 132264999 load imb.: force 22.5% Step Time Lambda 132265000 2645300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86993e+03 1.19915e+04 1.07723e+01 7.51094e+01 -8.91921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45131e+04 -1.50781e+04 -1.23836e+05 3.05413e+04 -9.32947e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 7.57863e+01 1.93944e-04 DD step 132269999 load imb.: force 21.4% Step Time Lambda 132270000 2645400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90606e+03 1.19500e+04 1.80650e+01 5.46530e+01 -8.95874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40268e+04 -1.50652e+04 -1.23751e+05 3.07379e+04 -9.30127e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 -7.43805e+01 1.92813e-04 DD step 132274999 load imb.: force 20.1% Step Time Lambda 132275000 2645500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02330e+03 1.19325e+04 1.40960e+01 4.82313e+01 -8.96304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35940e+04 -1.49676e+04 -1.23174e+05 3.02790e+04 -9.28949e+04 Temperature Pressure (bar) Constr. rmsd 2.96556e+02 -8.96045e+00 1.88005e-04 DD step 132279999 load imb.: force 19.7% Step Time Lambda 132280000 2645600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12096e+03 1.18633e+04 2.44737e+01 5.04104e+01 -8.93400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36765e+04 -1.51582e+04 -1.23116e+05 3.06894e+04 -9.24262e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -8.28189e+01 2.09931e-04 DD step 132284999 load imb.: force 25.1% Step Time Lambda 132285000 2645700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06618e+03 1.20891e+04 3.88507e+01 3.00026e+01 -8.91057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39615e+04 -1.50639e+04 -1.22907e+05 3.07212e+04 -9.21858e+04 Temperature Pressure (bar) Constr. rmsd 3.00886e+02 -5.53146e+00 1.93127e-04 DD step 132289999 load imb.: force 20.9% Step Time Lambda 132290000 2645800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09411e+03 1.18737e+04 1.49157e+01 5.23946e+01 -8.93529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39571e+04 -1.49869e+04 -1.23262e+05 3.10271e+04 -9.22345e+04 Temperature Pressure (bar) Constr. rmsd 3.03883e+02 -1.15821e+01 2.07808e-04 DD step 132294999 load imb.: force 25.3% Step Time Lambda 132295000 2645900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81303e+03 1.21801e+04 1.63258e+01 7.35464e+01 -8.98454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44229e+04 -1.49803e+04 -1.24166e+05 3.09082e+04 -9.32573e+04 Temperature Pressure (bar) Constr. rmsd 3.02719e+02 1.21639e+01 1.91883e-04 DD step 132299999 load imb.: force 22.1% Step Time Lambda 132300000 2646000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01262e+03 1.19360e+04 8.02947e+00 6.18391e+01 -8.94204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38674e+04 -1.49784e+04 -1.23248e+05 3.04746e+04 -9.27731e+04 Temperature Pressure (bar) Constr. rmsd 2.98471e+02 -7.39720e+01 2.00215e-04 DD step 132304999 load imb.: force 23.2% Step Time Lambda 132305000 2646100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99742e+03 1.17831e+04 1.49926e+01 5.20115e+01 -8.98012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37457e+04 -1.50152e+04 -1.23715e+05 3.06515e+04 -9.30631e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 -1.90162e+01 1.89464e-04 DD step 132309999 load imb.: force 22.2% Step Time Lambda 132310000 2646200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86982e+03 1.16858e+04 2.08693e+01 7.74203e+01 -8.98814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37289e+04 -1.48145e+04 -1.23771e+05 3.09180e+04 -9.28529e+04 Temperature Pressure (bar) Constr. rmsd 3.02814e+02 7.00606e+01 1.92251e-04 DD step 132314999 load imb.: force 20.7% Step Time Lambda 132315000 2646300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15216e+03 1.20155e+04 9.67339e+00 4.57413e+01 -8.93223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44945e+04 -1.51549e+04 -1.23749e+05 3.04515e+04 -9.32972e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 1.23935e+02 1.98671e-04 DD step 132319999 load imb.: force 24.3% Step Time Lambda 132320000 2646400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10571e+03 1.20181e+04 1.92943e+01 7.23442e+01 -8.90283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41505e+04 -1.50253e+04 -1.22989e+05 3.08090e+04 -9.21796e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 1.07599e+01 1.93321e-04 DD step 132324999 load imb.: force 22.4% Step Time Lambda 132325000 2646500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10702e+03 1.19646e+04 1.09040e+01 7.06109e+01 -8.89896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40958e+04 -1.50556e+04 -1.22988e+05 3.05121e+04 -9.24758e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 1.15747e+02 1.93157e-04 DD step 132329999 load imb.: force 23.2% Step Time Lambda 132330000 2646600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15309e+03 1.19840e+04 1.42683e+01 4.63302e+01 -8.94109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37067e+04 -1.51198e+04 -1.23040e+05 3.07208e+04 -9.23188e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 -9.76624e+01 2.03677e-04 DD step 132334999 load imb.: force 21.5% Step Time Lambda 132335000 2646700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76805e+03 1.20014e+04 1.13496e+01 6.44347e+01 -8.91249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45282e+04 -1.49402e+04 -1.23748e+05 3.03388e+04 -9.34092e+04 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 1.29316e+02 2.02119e-04 DD step 132339999 load imb.: force 22.8% Step Time Lambda 132340000 2646800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02043e+03 1.19134e+04 2.50124e+01 4.34776e+01 -8.93465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44101e+04 -1.49806e+04 -1.23735e+05 3.09455e+04 -9.27894e+04 Temperature Pressure (bar) Constr. rmsd 3.03084e+02 3.32275e+01 2.01922e-04 DD step 132344999 load imb.: force 23.5% Step Time Lambda 132345000 2646900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95483e+03 1.18067e+04 1.55135e+01 5.33320e+01 -8.93281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39200e+04 -1.50144e+04 -1.23432e+05 3.06251e+04 -9.28070e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 1.77930e+01 1.91883e-04 DD step 132349999 load imb.: force 23.0% Step Time Lambda 132350000 2647000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11763e+03 1.19387e+04 1.70080e+01 5.80349e+01 -8.98460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40906e+04 -1.50714e+04 -1.23877e+05 3.09447e+04 -9.29319e+04 Temperature Pressure (bar) Constr. rmsd 3.03075e+02 4.28437e+01 1.96164e-04 DD step 132354999 load imb.: force 22.8% Step Time Lambda 132355000 2647100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91014e+03 1.15985e+04 2.11576e+01 5.31151e+01 -8.86572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35321e+04 -1.48946e+04 -1.22501e+05 3.03258e+04 -9.21752e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 -8.36182e+01 1.87507e-04 DD step 132359999 load imb.: force 24.2% Step Time Lambda 132360000 2647200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.18220e+04 1.28987e+01 6.70090e+01 -8.91571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35469e+04 -1.49901e+04 -1.22716e+05 3.06233e+04 -9.20928e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 -2.05416e+01 1.91516e-04 DD step 132364999 load imb.: force 24.0% Step Time Lambda 132365000 2647300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23803e+03 1.18300e+04 3.42180e+01 4.75570e+01 -8.95107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41188e+04 -1.51061e+04 -1.23586e+05 3.09329e+04 -9.26529e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 4.49143e+01 1.90466e-04 DD step 132369999 load imb.: force 24.2% Step Time Lambda 132370000 2647400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22020e+03 1.18006e+04 1.99806e+01 5.96135e+01 -8.90254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39011e+04 -1.50655e+04 -1.22892e+05 3.11076e+04 -9.17840e+04 Temperature Pressure (bar) Constr. rmsd 3.04671e+02 3.62892e+01 1.96870e-04 DD step 132374999 load imb.: force 21.9% Step Time Lambda 132375000 2647500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44096e+03 1.19452e+04 1.49684e+01 6.70069e+01 -8.93227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40429e+04 -1.51933e+04 -1.23091e+05 3.09278e+04 -9.21631e+04 Temperature Pressure (bar) Constr. rmsd 3.02910e+02 1.25994e+02 1.97803e-04 DD step 132379999 load imb.: force 27.6% Step Time Lambda 132380000 2647600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20598e+03 1.18245e+04 9.47960e+00 5.41261e+01 -8.89892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44248e+04 -1.50429e+04 -1.23363e+05 3.05832e+04 -9.27797e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 6.14435e+01 2.07918e-04 DD step 132384999 load imb.: force 22.1% Step Time Lambda 132385000 2647700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09052e+03 1.19940e+04 2.90980e+01 7.24508e+01 -8.98398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33504e+04 -1.50233e+04 -1.23027e+05 3.00678e+04 -9.29596e+04 Temperature Pressure (bar) Constr. rmsd 2.94487e+02 -1.12622e+02 1.87002e-04 DD step 132389999 load imb.: force 24.2% Step Time Lambda 132390000 2647800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17714e+03 1.18759e+04 2.48162e+01 4.36971e+01 -8.92875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38645e+04 -1.51684e+04 -1.23199e+05 3.10084e+04 -9.21905e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 -2.98361e+01 2.01747e-04 DD step 132394999 load imb.: force 23.8% Step Time Lambda 132395000 2647900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96874e+03 1.19477e+04 1.64789e+01 7.40306e+01 -8.92206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47574e+04 -1.49888e+04 -1.23960e+05 3.06377e+04 -9.33222e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 1.02888e+02 1.81093e-04 DD step 132399999 load imb.: force 22.3% Step Time Lambda 132400000 2648000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15425e+03 1.19519e+04 1.31508e+01 3.95578e+01 -8.92306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39714e+04 -1.50633e+04 -1.23106e+05 3.06873e+04 -9.24191e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 2.46169e+01 2.10679e-04 DD step 132404999 load imb.: force 22.8% Step Time Lambda 132405000 2648100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99270e+03 1.19462e+04 2.16462e+01 5.75124e+01 -8.96471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41429e+04 -1.50511e+04 -1.23823e+05 3.02630e+04 -9.35601e+04 Temperature Pressure (bar) Constr. rmsd 2.96399e+02 -6.80668e+01 1.85325e-04 DD step 132409999 load imb.: force 21.2% Step Time Lambda 132410000 2648200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94236e+03 1.17273e+04 2.04898e+01 4.92130e+01 -8.95031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35699e+04 -1.48528e+04 -1.23187e+05 3.08101e+04 -9.23764e+04 Temperature Pressure (bar) Constr. rmsd 3.01758e+02 -1.00797e+01 2.05038e-04 DD step 132414999 load imb.: force 21.6% Step Time Lambda 132415000 2648300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85482e+03 1.21123e+04 1.71025e+01 5.05817e+01 -8.92732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42010e+04 -1.50528e+04 -1.23492e+05 3.06331e+04 -9.28591e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 1.34843e+01 1.94462e-04 DD step 132419999 load imb.: force 21.5% Step Time Lambda 132420000 2648400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05701e+03 1.19254e+04 1.75810e+01 7.82982e+01 -8.96719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39426e+04 -1.50665e+04 -1.23603e+05 3.03320e+04 -9.32706e+04 Temperature Pressure (bar) Constr. rmsd 2.97075e+02 7.31853e+01 1.99081e-04 DD step 132424999 load imb.: force 22.3% Step Time Lambda 132425000 2648500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13447e+03 1.18605e+04 1.76329e+01 5.91747e+01 -8.90768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40214e+04 -1.51984e+04 -1.23225e+05 3.03146e+04 -9.29102e+04 Temperature Pressure (bar) Constr. rmsd 2.96905e+02 3.85395e+01 1.95815e-04 DD step 132429999 load imb.: force 20.6% Step Time Lambda 132430000 2648600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08340e+03 1.17691e+04 2.63608e+01 6.13898e+01 -8.85928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40507e+04 -1.49830e+04 -1.22686e+05 3.10638e+04 -9.16224e+04 Temperature Pressure (bar) Constr. rmsd 3.04242e+02 -9.54923e+01 2.00233e-04 DD step 132434999 load imb.: force 22.5% Step Time Lambda 132435000 2648700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11744e+03 1.17638e+04 1.55495e+01 4.45736e+01 -8.92110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37573e+04 -1.49356e+04 -1.22962e+05 3.07165e+04 -9.22460e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 9.14256e+01 1.88321e-04 Writing checkpoint, step 132438635 at Sun Apr 5 01:39:02 2015 DD step 132439999 load imb.: force 22.2% Step Time Lambda 132440000 2648800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07076e+03 1.19005e+04 2.90835e+01 6.10800e+01 -8.93757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38441e+04 -1.48745e+04 -1.23033e+05 3.07732e+04 -9.22596e+04 Temperature Pressure (bar) Constr. rmsd 3.01396e+02 1.81722e+00 1.96274e-04 DD step 132444999 load imb.: force 24.7% Step Time Lambda 132445000 2648900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05770e+03 1.20674e+04 1.86330e+01 5.26495e+01 -8.88044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44351e+04 -1.50967e+04 -1.23140e+05 3.05671e+04 -9.25727e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 1.39308e+01 1.86197e-04 DD step 132449999 load imb.: force 22.4% Step Time Lambda 132450000 2649000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33258e+03 1.20448e+04 2.48634e+01 6.13644e+01 -8.97795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40129e+04 -1.50458e+04 -1.23375e+05 3.08243e+04 -9.25502e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 4.61710e+01 1.96669e-04 DD step 132454999 load imb.: force 25.7% Step Time Lambda 132455000 2649100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08426e+03 1.16124e+04 1.32673e+01 5.50299e+01 -8.93157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33780e+04 -1.48605e+04 -1.22789e+05 3.03114e+04 -9.24778e+04 Temperature Pressure (bar) Constr. rmsd 2.96873e+02 -6.42371e+01 1.94069e-04 DD step 132459999 load imb.: force 21.3% Step Time Lambda 132460000 2649200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98435e+03 1.21023e+04 2.10380e+01 5.89673e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46259e+04 -1.51423e+04 -1.23964e+05 3.07266e+04 -9.32371e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 -5.43941e+00 2.09649e-04 DD step 132464999 load imb.: force 24.7% Step Time Lambda 132465000 2649300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94582e+03 1.19020e+04 2.08103e+01 5.35411e+01 -8.93177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45961e+04 -1.48251e+04 -1.23817e+05 3.04923e+04 -9.33245e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 4.75965e-01 1.90760e-04 DD step 132469999 load imb.: force 20.5% Step Time Lambda 132470000 2649400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21069e+03 1.19339e+04 1.99236e+01 6.67097e+01 -8.94931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39168e+04 -1.50903e+04 -1.23269e+05 3.03262e+04 -9.29427e+04 Temperature Pressure (bar) Constr. rmsd 2.97018e+02 7.36832e+01 1.90750e-04 DD step 132474999 load imb.: force 24.0% Step Time Lambda 132475000 2649500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10715e+03 1.19618e+04 2.29197e+01 5.50895e+01 -8.96282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35831e+04 -1.50574e+04 -1.23122e+05 3.05375e+04 -9.25842e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 -4.01631e+01 1.98083e-04 DD step 132479999 load imb.: force 24.7% Step Time Lambda 132480000 2649600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09874e+03 1.20156e+04 2.00648e+01 5.91917e+01 -8.89750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41632e+04 -1.50475e+04 -1.22992e+05 3.03667e+04 -9.26254e+04 Temperature Pressure (bar) Constr. rmsd 2.97415e+02 -2.32577e+01 1.93541e-04 DD step 132484999 load imb.: force 26.3% Step Time Lambda 132485000 2649700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02641e+03 1.20709e+04 2.73841e+01 5.89935e+01 -8.92461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38960e+04 -1.50168e+04 -1.22975e+05 3.06940e+04 -9.22812e+04 Temperature Pressure (bar) Constr. rmsd 3.00620e+02 3.40316e+01 2.04576e-04 DD step 132489999 load imb.: force 21.7% Step Time Lambda 132490000 2649800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13661e+03 1.18937e+04 1.46071e+01 6.30143e+01 -8.90990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41022e+04 -1.50719e+04 -1.23165e+05 3.10402e+04 -9.21248e+04 Temperature Pressure (bar) Constr. rmsd 3.04011e+02 6.19955e+01 1.98490e-04 DD step 132494999 load imb.: force 21.2% Step Time Lambda 132495000 2649900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92370e+03 1.18523e+04 1.07356e+01 7.07748e+01 -8.93275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38296e+04 -1.50093e+04 -1.23309e+05 3.08403e+04 -9.24686e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 -4.49658e+01 2.04465e-04 DD step 132499999 load imb.: force 20.7% Step Time Lambda 132500000 2650000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01786e+03 1.17492e+04 3.66313e+01 6.25751e+01 -8.94125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36592e+04 -1.50131e+04 -1.23218e+05 3.02189e+04 -9.29996e+04 Temperature Pressure (bar) Constr. rmsd 2.95967e+02 -1.56183e+01 1.87537e-04 DD step 132504999 load imb.: force 20.9% Step Time Lambda 132505000 2650100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09905e+03 1.17292e+04 2.51927e+01 6.52499e+01 -8.95989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33122e+04 -1.49367e+04 -1.22929e+05 3.06918e+04 -9.22372e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 -4.78905e+01 1.94659e-04 DD step 132509999 load imb.: force 21.5% Step Time Lambda 132510000 2650200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13211e+03 1.16626e+04 1.06675e+01 7.47260e+01 -8.98486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37186e+04 -1.50136e+04 -1.23701e+05 3.07306e+04 -9.29701e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 -5.42302e+01 1.98982e-04 DD step 132514999 load imb.: force 27.4% Step Time Lambda 132515000 2650300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98941e+03 1.19071e+04 1.15777e+01 7.11343e+01 -8.97107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37907e+04 -1.51096e+04 -1.23632e+05 3.06987e+04 -9.29331e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 -1.45396e+01 1.95144e-04 DD step 132519999 load imb.: force 22.4% Step Time Lambda 132520000 2650400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08888e+03 1.18602e+04 1.40320e+01 3.58140e+01 -8.95041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43939e+04 -1.50679e+04 -1.23967e+05 3.09362e+04 -9.30308e+04 Temperature Pressure (bar) Constr. rmsd 3.02992e+02 -2.15245e+01 1.96056e-04 DD step 132524999 load imb.: force 24.0% Step Time Lambda 132525000 2650500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10077e+03 1.19896e+04 1.00524e+01 8.87461e+01 -9.02719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43044e+04 -1.50957e+04 -1.24483e+05 3.02378e+04 -9.42450e+04 Temperature Pressure (bar) Constr. rmsd 2.96152e+02 6.01093e+01 1.86602e-04 DD step 132529999 load imb.: force 21.6% Step Time Lambda 132530000 2650600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01247e+03 1.20005e+04 1.53667e+01 6.08447e+01 -8.96385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43625e+04 -1.50161e+04 -1.23928e+05 3.03300e+04 -9.35979e+04 Temperature Pressure (bar) Constr. rmsd 2.97055e+02 6.98136e+01 2.01043e-04 DD step 132534999 load imb.: force 22.0% Step Time Lambda 132535000 2650700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05351e+03 1.19490e+04 1.97406e+01 6.55061e+01 -8.88869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40007e+04 -1.51876e+04 -1.22987e+05 3.07941e+04 -9.21933e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -2.34173e+01 1.93100e-04 DD step 132539999 load imb.: force 25.2% Step Time Lambda 132540000 2650800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97283e+03 1.20040e+04 2.12893e+01 6.26703e+01 -8.94423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41971e+04 -1.50343e+04 -1.23613e+05 3.08560e+04 -9.27570e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 4.14713e+01 1.91444e-04 DD step 132544999 load imb.: force 23.7% Step Time Lambda 132545000 2650900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03706e+03 1.20510e+04 1.02903e+01 4.95735e+01 -8.94588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37358e+04 -1.50341e+04 -1.23081e+05 3.08198e+04 -9.22610e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 4.54888e+01 2.00573e-04 DD step 132549999 load imb.: force 25.1% Step Time Lambda 132550000 2651000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32377e+03 1.21787e+04 1.54792e+01 5.16695e+01 -8.93478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.52829e+04 -1.23644e+05 3.10867e+04 -9.25573e+04 Temperature Pressure (bar) Constr. rmsd 3.04466e+02 -3.90844e+01 1.97217e-04 DD step 132554999 load imb.: force 20.1% Step Time Lambda 132555000 2651100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07261e+03 1.21222e+04 1.28116e+01 4.99643e+01 -8.92022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.52543e+04 -1.23834e+05 3.15652e+04 -9.22687e+04 Temperature Pressure (bar) Constr. rmsd 3.09153e+02 -8.90314e+01 2.00380e-04 DD step 132559999 load imb.: force 21.6% Step Time Lambda 132560000 2651200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91961e+03 1.18630e+04 1.91777e+01 6.50579e+01 -8.97180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38080e+04 -1.49418e+04 -1.23601e+05 3.08219e+04 -9.27790e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 -5.87742e+00 1.98282e-04 DD step 132564999 load imb.: force 21.9% Step Time Lambda 132565000 2651300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13681e+03 1.17274e+04 3.73345e+01 5.68424e+01 -8.91891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35824e+04 -1.49349e+04 -1.22748e+05 3.08457e+04 -9.19023e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 -4.80600e+01 2.00110e-04 DD step 132569999 load imb.: force 22.3% Step Time Lambda 132570000 2651400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03671e+03 1.18215e+04 2.67766e+01 6.95919e+01 -8.94349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34648e+04 -1.49499e+04 -1.22895e+05 3.07478e+04 -9.21472e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 9.99625e+01 1.95741e-04 DD step 132574999 load imb.: force 23.8% Step Time Lambda 132575000 2651500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15462e+03 1.20435e+04 2.00965e+01 6.31463e+01 -8.95578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40021e+04 -1.50769e+04 -1.23356e+05 3.08156e+04 -9.25399e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 3.95547e+01 1.95648e-04 DD step 132579999 load imb.: force 21.5% Step Time Lambda 132580000 2651600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89549e+03 1.18149e+04 3.16100e+01 5.27585e+01 -8.94221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40543e+04 -1.50200e+04 -1.23702e+05 3.07850e+04 -9.29167e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 -6.15250e+01 1.97559e-04 DD step 132584999 load imb.: force 20.8% Step Time Lambda 132585000 2651700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02348e+03 1.18463e+04 1.98904e+01 7.10427e+01 -8.96528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39916e+04 -1.49434e+04 -1.23627e+05 3.07968e+04 -9.28303e+04 Temperature Pressure (bar) Constr. rmsd 3.01627e+02 -6.38983e+01 2.06718e-04 DD step 132589999 load imb.: force 22.2% Step Time Lambda 132590000 2651800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03799e+03 1.20191e+04 1.68064e+01 5.34168e+01 -8.94372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32443e+04 -1.50348e+04 -1.22589e+05 3.06675e+04 -9.19214e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -7.20216e+01 1.94760e-04 DD step 132594999 load imb.: force 22.2% Step Time Lambda 132595000 2651900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00661e+03 1.18749e+04 1.90078e+01 6.20950e+01 -8.89824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45252e+04 -1.50786e+04 -1.23624e+05 3.09828e+04 -9.26408e+04 Temperature Pressure (bar) Constr. rmsd 3.03449e+02 -3.24577e+01 2.01901e-04 DD step 132599999 load imb.: force 24.9% Step Time Lambda 132600000 2652000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00925e+03 1.20657e+04 2.73780e+01 5.67126e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46554e+04 -1.51397e+04 -1.23960e+05 3.06103e+04 -9.33500e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 -3.93313e+01 2.00953e-04 DD step 132604999 load imb.: force 22.9% Step Time Lambda 132605000 2652100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95200e+03 1.18424e+04 2.21320e+01 4.90242e+01 -8.92737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42786e+04 -1.49240e+04 -1.23611e+05 3.04653e+04 -9.31454e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 -3.88201e+01 2.02083e-04 DD step 132609999 load imb.: force 24.4% Step Time Lambda 132610000 2652200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98230e+03 1.19203e+04 3.79354e+01 4.07593e+01 -8.87659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46267e+04 -1.51358e+04 -1.23547e+05 3.08506e+04 -9.26966e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 -5.26291e+01 1.95266e-04 DD step 132614999 load imb.: force 24.3% Step Time Lambda 132615000 2652300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95095e+03 1.18368e+04 2.23841e+01 6.77536e+01 -8.89579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41119e+04 -1.49692e+04 -1.23161e+05 3.05647e+04 -9.25963e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 3.08200e+01 1.88552e-04 DD step 132619999 load imb.: force 22.1% Step Time Lambda 132620000 2652400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90871e+03 1.19731e+04 1.45203e+01 5.59930e+01 -8.91758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39270e+04 -1.49233e+04 -1.23074e+05 3.06328e+04 -9.24410e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 -2.22976e+01 1.98668e-04 DD step 132624999 load imb.: force 21.7% Step Time Lambda 132625000 2652500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16909e+03 1.17932e+04 2.07951e+01 7.52337e+01 -8.92105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37728e+04 -1.50615e+04 -1.22987e+05 3.09121e+04 -9.20745e+04 Temperature Pressure (bar) Constr. rmsd 3.02756e+02 2.17304e+01 1.95285e-04 DD step 132629999 load imb.: force 23.1% Step Time Lambda 132630000 2652600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96915e+03 1.17192e+04 1.97741e+01 8.00246e+01 -8.91191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36758e+04 -1.48584e+04 -1.22865e+05 3.00584e+04 -9.28067e+04 Temperature Pressure (bar) Constr. rmsd 2.94395e+02 9.23214e+01 1.79035e-04 DD step 132634999 load imb.: force 21.1% Step Time Lambda 132635000 2652700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08839e+03 1.18507e+04 2.48320e+01 5.08462e+01 -8.93398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36316e+04 -1.49865e+04 -1.22943e+05 3.05216e+04 -9.24216e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 4.73119e+01 2.02238e-04 DD step 132639999 load imb.: force 24.8% Step Time Lambda 132640000 2652800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03006e+03 1.18370e+04 2.65938e+01 6.70926e+01 -8.91528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43108e+04 -1.50711e+04 -1.23574e+05 3.08589e+04 -9.27149e+04 Temperature Pressure (bar) Constr. rmsd 3.02236e+02 -4.25075e+01 1.95367e-04 DD step 132644999 load imb.: force 20.3% Step Time Lambda 132645000 2652900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03711e+03 1.20141e+04 1.25898e+01 4.95349e+01 -8.96882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48017e+04 -1.50338e+04 -1.24410e+05 3.03309e+04 -9.40795e+04 Temperature Pressure (bar) Constr. rmsd 2.97064e+02 1.08888e+02 1.92678e-04 DD step 132649999 load imb.: force 23.8% Step Time Lambda 132650000 2653000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09381e+03 1.18674e+04 1.05414e+01 8.82429e+01 -8.88384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48031e+04 -1.52592e+04 -1.23841e+05 3.04571e+04 -9.33836e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 5.14052e+01 1.93622e-04 DD step 132654999 load imb.: force 20.8% Step Time Lambda 132655000 2653100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16751e+03 1.20120e+04 1.61717e+01 4.93888e+01 -8.89109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36164e+04 -1.51331e+04 -1.22415e+05 3.05152e+04 -9.19001e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 -1.06911e+02 1.95789e-04 DD step 132659999 load imb.: force 23.4% Step Time Lambda 132660000 2653200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87352e+03 1.19225e+04 1.30120e+01 8.76393e+01 -8.90362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37506e+04 -1.50921e+04 -1.22982e+05 3.05518e+04 -9.24304e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 -8.36755e-01 1.92008e-04 DD step 132664999 load imb.: force 21.0% Step Time Lambda 132665000 2653300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98462e+03 1.17608e+04 2.22222e+01 5.90249e+01 -8.89511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30369e+04 -1.48388e+04 -1.22000e+05 3.12387e+04 -9.07614e+04 Temperature Pressure (bar) Constr. rmsd 3.05956e+02 -3.83607e+01 2.03309e-04 DD step 132669999 load imb.: force 22.6% Step Time Lambda 132670000 2653400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20411e+03 1.19700e+04 2.28566e+01 6.66519e+01 -8.93711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39209e+04 -1.51918e+04 -1.23220e+05 3.02212e+04 -9.29990e+04 Temperature Pressure (bar) Constr. rmsd 2.95990e+02 -2.61570e+01 1.94229e-04 DD step 132674999 load imb.: force 22.3% Step Time Lambda 132675000 2653500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99371e+03 1.19271e+04 2.08312e+01 6.61454e+01 -8.92229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.49499e+04 -1.23801e+05 3.05850e+04 -9.32155e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 -2.73836e+01 1.98689e-04 DD step 132679999 load imb.: force 23.2% Step Time Lambda 132680000 2653600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16945e+03 1.19087e+04 1.41252e+01 7.11562e+01 -8.96099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40468e+04 -1.50756e+04 -1.23569e+05 3.04694e+04 -9.30995e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 -3.57301e+01 1.88014e-04 DD step 132684999 load imb.: force 23.1% Step Time Lambda 132685000 2653700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12725e+03 1.19867e+04 1.42320e+01 4.45652e+01 -8.91848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37233e+04 -1.50285e+04 -1.22764e+05 3.07102e+04 -9.20537e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 1.70948e+01 1.92020e-04 DD step 132689999 load imb.: force 20.8% Step Time Lambda 132690000 2653800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94178e+03 1.19371e+04 2.69127e+01 5.93105e+01 -8.94111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38984e+04 -1.49963e+04 -1.23341e+05 3.06924e+04 -9.26482e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 2.57928e+00 1.84622e-04 DD step 132694999 load imb.: force 25.1% Step Time Lambda 132695000 2653900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90680e+03 1.17639e+04 1.09746e+01 4.55683e+01 -8.93897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33937e+04 -1.47956e+04 -1.22852e+05 3.07148e+04 -9.21369e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 3.12640e+01 1.95994e-04 DD step 132699999 load imb.: force 19.5% Step Time Lambda 132700000 2654000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01369e+03 1.17703e+04 2.20213e+01 4.73569e+01 -8.91695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.48774e+04 -1.23297e+05 3.08702e+04 -9.24265e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 7.49999e+01 2.05103e-04 DD step 132704999 load imb.: force 24.1% Step Time Lambda 132705000 2654100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93223e+03 1.17838e+04 1.01860e+01 5.69837e+01 -8.92485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36373e+04 -1.49815e+04 -1.23084e+05 3.08636e+04 -9.22205e+04 Temperature Pressure (bar) Constr. rmsd 3.02282e+02 -6.51584e+01 2.00361e-04 DD step 132709999 load imb.: force 25.1% Step Time Lambda 132710000 2654200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06169e+03 1.18906e+04 2.05307e+01 4.20850e+01 -8.96237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35612e+04 -1.48946e+04 -1.23065e+05 3.08242e+04 -9.22405e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 5.85759e+01 1.93018e-04 DD step 132714999 load imb.: force 23.7% Step Time Lambda 132715000 2654300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02579e+03 1.17384e+04 1.08121e+01 7.00570e+01 -8.94039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37212e+04 -1.47286e+04 -1.23009e+05 3.07043e+04 -9.23043e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 -9.64392e+01 1.98990e-04 DD step 132719999 load imb.: force 20.7% Step Time Lambda 132720000 2654400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14660e+03 1.17775e+04 1.22707e+01 6.71503e+01 -8.90198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38610e+04 -1.50051e+04 -1.22882e+05 3.03175e+04 -9.25649e+04 Temperature Pressure (bar) Constr. rmsd 2.96933e+02 1.28584e+01 1.87613e-04 DD step 132724999 load imb.: force 26.4% Step Time Lambda 132725000 2654500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89273e+03 1.19083e+04 1.65786e+01 5.67343e+01 -8.88568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38787e+04 -1.49445e+04 -1.22806e+05 3.07179e+04 -9.20877e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 -2.88335e+01 2.00468e-04 DD step 132729999 load imb.: force 24.8% Step Time Lambda 132730000 2654600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04497e+03 1.18867e+04 1.05123e+01 6.19645e+01 -8.97122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38138e+04 -1.49952e+04 -1.23517e+05 3.07251e+04 -9.27918e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -4.20751e+01 1.94909e-04 DD step 132734999 load imb.: force 21.8% Step Time Lambda 132735000 2654700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09319e+03 1.20495e+04 1.05723e+01 4.68026e+01 -8.94654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.51185e+04 -1.23696e+05 3.04793e+04 -9.32170e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 5.13602e+01 1.89868e-04 DD step 132739999 load imb.: force 25.7% Step Time Lambda 132740000 2654800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94953e+03 1.19730e+04 3.37561e+01 5.45119e+01 -8.94166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40777e+04 -1.50561e+04 -1.23540e+05 3.07028e+04 -9.28368e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 -1.15006e+01 1.98523e-04 DD step 132744999 load imb.: force 21.6% Step Time Lambda 132745000 2654900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98566e+03 1.18702e+04 2.36664e+01 1.00870e+02 -8.96045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35309e+04 -1.50260e+04 -1.23181e+05 3.06227e+04 -9.25582e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 -2.25807e+01 1.86483e-04 DD step 132749999 load imb.: force 20.7% Step Time Lambda 132750000 2655000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08406e+03 1.19368e+04 1.50877e+01 6.55325e+01 -8.91943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39727e+04 -1.50458e+04 -1.23111e+05 3.05957e+04 -9.25156e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 1.20860e+02 1.96909e-04 DD step 132754999 load imb.: force 26.3% Step Time Lambda 132755000 2655100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87037e+03 1.16655e+04 1.32230e+01 4.93097e+01 -8.92649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41424e+04 -1.50016e+04 -1.23810e+05 3.09901e+04 -9.28204e+04 Temperature Pressure (bar) Constr. rmsd 3.03520e+02 -6.70680e+01 1.93712e-04 DD step 132759999 load imb.: force 25.8% Step Time Lambda 132760000 2655200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06176e+03 1.19232e+04 6.52792e+00 5.04236e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.49958e+04 -1.23533e+05 3.04463e+04 -9.30871e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -2.61236e+01 1.95559e-04 DD step 132764999 load imb.: force 26.9% Step Time Lambda 132765000 2655300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20535e+03 1.17860e+04 1.39464e+01 5.71263e+01 -8.93324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35160e+04 -1.50494e+04 -1.22835e+05 3.04942e+04 -9.23412e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 8.31577e+00 1.96176e-04 DD step 132769999 load imb.: force 26.6% Step Time Lambda 132770000 2655400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13437e+03 1.18939e+04 1.59982e+01 7.40942e+01 -8.91332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38917e+04 -1.51316e+04 -1.23038e+05 3.05145e+04 -9.25236e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 -8.02824e+01 1.91157e-04 DD step 132774999 load imb.: force 20.9% Step Time Lambda 132775000 2655500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04037e+03 1.18253e+04 2.91889e+01 5.16052e+01 -8.93547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43227e+04 -1.50368e+04 -1.23768e+05 3.06016e+04 -9.31662e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 4.32722e+01 2.07025e-04 DD step 132779999 load imb.: force 19.8% Step Time Lambda 132780000 2655600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07415e+03 1.20137e+04 1.45159e+01 6.02692e+01 -8.93374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38178e+04 -1.51303e+04 -1.23123e+05 3.05123e+04 -9.26106e+04 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 3.15609e+00 1.90627e-04 DD step 132784999 load imb.: force 26.0% Step Time Lambda 132785000 2655700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15910e+03 1.18877e+04 1.50410e+01 7.33154e+01 -8.88449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43480e+04 -1.50959e+04 -1.23154e+05 3.07071e+04 -9.24466e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 1.45442e+02 2.00097e-04 DD step 132789999 load imb.: force 23.6% Step Time Lambda 132790000 2655800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94047e+03 1.17664e+04 1.57631e+01 5.05393e+01 -8.87997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43677e+04 -1.50986e+04 -1.23493e+05 3.09827e+04 -9.25102e+04 Temperature Pressure (bar) Constr. rmsd 3.03448e+02 4.36494e+01 1.97697e-04 DD step 132794999 load imb.: force 25.7% Step Time Lambda 132795000 2655900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95841e+03 1.16865e+04 2.20251e+01 3.61228e+01 -8.94975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37693e+04 -1.48607e+04 -1.23424e+05 3.13625e+04 -9.20619e+04 Temperature Pressure (bar) Constr. rmsd 3.07168e+02 3.74101e+01 1.96041e-04 DD step 132799999 load imb.: force 22.3% Step Time Lambda 132800000 2656000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08490e+03 1.18874e+04 1.68333e+01 7.86849e+01 -8.93497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42275e+04 -1.50009e+04 -1.23510e+05 3.10279e+04 -9.24823e+04 Temperature Pressure (bar) Constr. rmsd 3.03891e+02 5.20684e+01 1.92857e-04 DD step 132804999 load imb.: force 19.6% Step Time Lambda 132805000 2656100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07183e+03 1.18164e+04 3.00621e+01 6.23147e+01 -8.93866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38104e+04 -1.49514e+04 -1.23168e+05 3.04863e+04 -9.26815e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 -1.61251e+01 1.94168e-04 DD step 132809999 load imb.: force 27.4% Step Time Lambda 132810000 2656200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16126e+03 1.19464e+04 1.47919e+01 7.54576e+01 -8.93949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42190e+04 -1.51715e+04 -1.23588e+05 3.07551e+04 -9.28325e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 5.55323e+01 2.14166e-04 DD step 132814999 load imb.: force 23.3% Step Time Lambda 132815000 2656300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01590e+03 1.18105e+04 1.60404e+01 4.85663e+01 -8.84290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39233e+04 -1.49987e+04 -1.22460e+05 3.07138e+04 -9.17463e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 2.75531e+00 1.98784e-04 DD step 132819999 load imb.: force 26.0% Step Time Lambda 132820000 2656400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93317e+03 1.17440e+04 2.11501e+01 5.48321e+01 -8.95125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32795e+04 -1.48883e+04 -1.22927e+05 3.07145e+04 -9.22126e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 8.26615e+01 1.93359e-04 DD step 132824999 load imb.: force 25.1% Step Time Lambda 132825000 2656500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03012e+03 1.20366e+04 3.13127e+01 5.51012e+01 -8.97845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44180e+04 -1.51373e+04 -1.24187e+05 3.00462e+04 -9.41405e+04 Temperature Pressure (bar) Constr. rmsd 2.94276e+02 9.76813e+00 1.94289e-04 DD step 132829999 load imb.: force 23.3% Step Time Lambda 132830000 2656600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99387e+03 1.20611e+04 8.52009e+00 3.86018e+01 -8.91371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42864e+04 -1.51523e+04 -1.23474e+05 3.07290e+04 -9.27447e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 -6.55117e+01 2.03104e-04 DD step 132834999 load imb.: force 24.6% Step Time Lambda 132835000 2656700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14365e+03 1.19079e+04 2.61813e+01 4.48123e+01 -8.94383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46260e+04 -1.50169e+04 -1.23959e+05 3.03572e+04 -9.36015e+04 Temperature Pressure (bar) Constr. rmsd 2.97322e+02 1.06292e+02 2.09583e-04 DD step 132839999 load imb.: force 23.3% Step Time Lambda 132840000 2656800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02788e+03 1.20110e+04 3.49650e+01 6.71437e+01 -8.95223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37869e+04 -1.49893e+04 -1.23157e+05 3.05278e+04 -9.26296e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 -5.65135e+01 1.94471e-04 DD step 132844999 load imb.: force 24.4% Step Time Lambda 132845000 2656900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01530e+03 1.20155e+04 1.73227e+01 5.25463e+01 -8.98007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35315e+04 -1.50507e+04 -1.23282e+05 3.05677e+04 -9.27145e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 3.26133e+01 1.95246e-04 DD step 132849999 load imb.: force 21.8% Step Time Lambda 132850000 2657000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02975e+03 1.18476e+04 2.12330e+01 5.89917e+01 -8.99689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39250e+04 -1.50540e+04 -1.23990e+05 3.10626e+04 -9.29277e+04 Temperature Pressure (bar) Constr. rmsd 3.04231e+02 -1.45473e+00 1.92012e-04 DD step 132854999 load imb.: force 23.6% Step Time Lambda 132855000 2657100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11040e+03 1.20435e+04 2.16216e+01 5.73698e+01 -9.00734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43148e+04 -1.50591e+04 -1.24214e+05 3.04130e+04 -9.38015e+04 Temperature Pressure (bar) Constr. rmsd 2.97868e+02 7.69580e+01 1.94710e-04 DD step 132859999 load imb.: force 22.4% Step Time Lambda 132860000 2657200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99706e+03 1.19710e+04 1.29684e+01 8.93860e+01 -8.93193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48787e+04 -1.50878e+04 -1.24215e+05 3.02752e+04 -9.39402e+04 Temperature Pressure (bar) Constr. rmsd 2.96519e+02 7.22017e+01 1.89976e-04 DD step 132864999 load imb.: force 23.1% Step Time Lambda 132865000 2657300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00141e+03 1.20100e+04 1.02834e+01 9.06832e+01 -8.93536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39629e+04 -1.50178e+04 -1.23222e+05 3.05665e+04 -9.26553e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 -8.27364e+01 2.05718e-04 DD step 132869999 load imb.: force 25.8% Step Time Lambda 132870000 2657400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89962e+03 1.19711e+04 2.98041e+01 4.35574e+01 -8.94121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38903e+04 -1.49687e+04 -1.23327e+05 3.06686e+04 -9.26585e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -3.90795e+00 1.92761e-04 DD step 132874999 load imb.: force 27.9% Step Time Lambda 132875000 2657500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20078e+03 1.19666e+04 4.99891e+01 6.50494e+01 -8.95434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37754e+04 -1.49772e+04 -1.23014e+05 3.09389e+04 -9.20746e+04 Temperature Pressure (bar) Constr. rmsd 3.03019e+02 2.80596e+01 2.00904e-04 DD step 132879999 load imb.: force 24.8% Step Time Lambda 132880000 2657600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94598e+03 1.18580e+04 1.21718e+01 7.83256e+01 -8.87880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40482e+04 -1.47678e+04 -1.22709e+05 3.05909e+04 -9.21185e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 -6.93515e+01 1.93408e-04 DD step 132884999 load imb.: force 21.0% Step Time Lambda 132885000 2657700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92522e+03 1.18777e+04 1.65995e+01 5.94155e+01 -8.93719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40860e+04 -1.49992e+04 -1.23578e+05 3.01450e+04 -9.34331e+04 Temperature Pressure (bar) Constr. rmsd 2.95243e+02 1.25874e+02 1.80808e-04 DD step 132889999 load imb.: force 26.1% Step Time Lambda 132890000 2657800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00649e+03 1.19474e+04 1.05132e+01 8.78010e+01 -8.88868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39925e+04 -1.49783e+04 -1.22805e+05 3.06967e+04 -9.21087e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 1.19611e+02 1.94779e-04 DD step 132894999 load imb.: force 23.8% Step Time Lambda 132895000 2657900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71261e+03 1.20436e+04 2.62279e+01 5.06380e+01 -8.97493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36470e+04 -1.49650e+04 -1.23528e+05 3.06746e+04 -9.28536e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 -9.89699e+01 1.93005e-04 DD step 132899999 load imb.: force 25.8% Step Time Lambda 132900000 2658000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14362e+03 1.20776e+04 2.08020e+01 6.13225e+01 -9.00752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41519e+04 -1.50931e+04 -1.24017e+05 3.08320e+04 -9.31849e+04 Temperature Pressure (bar) Constr. rmsd 3.01972e+02 -1.26123e+02 2.13922e-04 Writing checkpoint, step 132902650 at Sun Apr 5 01:54:02 2015 DD step 132904999 load imb.: force 24.5% Step Time Lambda 132905000 2658100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13717e+03 1.18413e+04 3.09117e+01 7.28625e+01 -8.88861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41029e+04 -1.50096e+04 -1.22916e+05 3.04276e+04 -9.24888e+04 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 2.09078e+02 1.98004e-04 DD step 132909999 load imb.: force 24.8% Step Time Lambda 132910000 2658200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19227e+03 1.21066e+04 1.74887e+01 4.03162e+01 -8.96128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44642e+04 -1.51789e+04 -1.23899e+05 3.07773e+04 -9.31219e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 3.18868e+01 1.98112e-04 DD step 132914999 load imb.: force 23.5% Step Time Lambda 132915000 2658300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04680e+03 1.20916e+04 1.99559e+01 5.31468e+01 -8.93658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40804e+04 -1.51150e+04 -1.23350e+05 3.06821e+04 -9.26676e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 9.66244e+01 2.03792e-04 DD step 132919999 load imb.: force 20.5% Step Time Lambda 132920000 2658400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06904e+03 1.20609e+04 2.33798e+01 6.47941e+01 -8.96821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42808e+04 -1.51334e+04 -1.23878e+05 3.06738e+04 -9.32044e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 4.27587e+01 2.06548e-04 DD step 132924999 load imb.: force 25.1% Step Time Lambda 132925000 2658500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10136e+03 1.19074e+04 1.92894e+01 6.87151e+01 -8.89108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44793e+04 -1.50270e+04 -1.23320e+05 3.05977e+04 -9.27226e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 2.37588e-01 1.99551e-04 DD step 132929999 load imb.: force 22.6% Step Time Lambda 132930000 2658600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04781e+03 1.19166e+04 1.76077e+01 6.93505e+01 -8.91711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38612e+04 -1.51094e+04 -1.23090e+05 3.08443e+04 -9.22460e+04 Temperature Pressure (bar) Constr. rmsd 3.02092e+02 -2.78351e+01 1.92098e-04 DD step 132934999 load imb.: force 22.4% Step Time Lambda 132935000 2658700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08622e+03 1.18887e+04 1.88014e+01 4.75819e+01 -8.93755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40185e+04 -1.49466e+04 -1.23299e+05 3.11236e+04 -9.21757e+04 Temperature Pressure (bar) Constr. rmsd 3.04828e+02 1.00243e+01 1.94140e-04 DD step 132939999 load imb.: force 23.6% Step Time Lambda 132940000 2658800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38999e+03 1.18324e+04 2.11930e+01 5.72722e+01 -8.94952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36079e+04 -1.50620e+04 -1.22864e+05 3.06364e+04 -9.22280e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 -4.87073e+01 1.93106e-04 DD step 132944999 load imb.: force 22.1% Step Time Lambda 132945000 2658900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03757e+03 1.20288e+04 2.02805e+01 6.98643e+01 -8.91205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.51673e+04 -1.23544e+05 3.03169e+04 -9.32267e+04 Temperature Pressure (bar) Constr. rmsd 2.96927e+02 -6.77093e+01 1.90170e-04 DD step 132949999 load imb.: force 19.8% Step Time Lambda 132950000 2659000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02396e+03 1.21520e+04 1.88340e+01 6.36332e+01 -8.88806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39797e+04 -1.51435e+04 -1.22745e+05 3.06618e+04 -9.20836e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 7.50112e+01 2.03514e-04 DD step 132954999 load imb.: force 21.9% Step Time Lambda 132955000 2659100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03979e+03 1.19569e+04 1.59805e+01 3.64291e+01 -8.92511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35190e+04 -1.50713e+04 -1.22792e+05 3.04075e+04 -9.23847e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 -1.01642e+02 1.91869e-04 DD step 132959999 load imb.: force 22.4% Step Time Lambda 132960000 2659200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02010e+03 1.20428e+04 1.45590e+01 5.82802e+01 -8.94765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38807e+04 -1.50128e+04 -1.23234e+05 3.03353e+04 -9.28990e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 5.71169e+01 1.89721e-04 DD step 132964999 load imb.: force 20.7% Step Time Lambda 132965000 2659300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97824e+03 1.17987e+04 1.62133e+01 5.57882e+01 -8.96167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35347e+04 -1.49465e+04 -1.23249e+05 3.03069e+04 -9.29421e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 -8.76640e+01 1.94306e-04 DD step 132969999 load imb.: force 24.0% Step Time Lambda 132970000 2659400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04648e+03 1.17522e+04 1.35186e+01 4.29586e+01 -8.84900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35019e+04 -1.50350e+04 -1.22172e+05 3.06047e+04 -9.15671e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -7.93737e+01 2.01298e-04 DD step 132974999 load imb.: force 21.7% Step Time Lambda 132975000 2659500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07662e+03 1.17214e+04 1.75184e+01 5.99456e+01 -8.96122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37277e+04 -1.49820e+04 -1.23446e+05 3.03481e+04 -9.30983e+04 Temperature Pressure (bar) Constr. rmsd 2.97233e+02 -7.57869e+01 1.93828e-04 DD step 132979999 load imb.: force 27.4% Step Time Lambda 132980000 2659600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82186e+03 1.17320e+04 1.11009e+01 6.24268e+01 -8.93745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36538e+04 -1.48732e+04 -1.23274e+05 3.01235e+04 -9.31507e+04 Temperature Pressure (bar) Constr. rmsd 2.95033e+02 7.71069e+01 1.87832e-04 DD step 132984999 load imb.: force 22.5% Step Time Lambda 132985000 2659700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92414e+03 1.19613e+04 1.71520e+01 6.51671e+01 -8.84384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.51952e+04 -1.23481e+05 3.08241e+04 -9.26573e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 2.07357e+01 1.99398e-04 DD step 132989999 load imb.: force 24.2% Step Time Lambda 132990000 2659800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12158e+03 1.17826e+04 1.17710e+01 5.31264e+01 -8.95987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35344e+04 -1.50701e+04 -1.23234e+05 3.09593e+04 -9.22748e+04 Temperature Pressure (bar) Constr. rmsd 3.03219e+02 1.27745e+01 1.97716e-04 DD step 132994999 load imb.: force 21.1% Step Time Lambda 132995000 2659900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27226e+03 1.17708e+04 1.43593e+01 7.07161e+01 -8.98369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38260e+04 -1.49965e+04 -1.23531e+05 3.08455e+04 -9.26857e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 3.25862e+01 1.97687e-04 DD step 132999999 load imb.: force 24.4% Step Time Lambda 133000000 2660000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03353e+03 1.17247e+04 1.56931e+01 5.60229e+01 -8.89531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29134e+04 -1.50169e+04 -1.22053e+05 3.05137e+04 -9.15396e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -7.65357e+01 1.82353e-04 DD step 133004999 load imb.: force 27.1% Step Time Lambda 133005000 2660100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06569e+03 1.19233e+04 6.01228e+00 3.61304e+01 -8.92446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38967e+04 -1.50232e+04 -1.23133e+05 3.05398e+04 -9.25935e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 -3.55656e+00 1.88812e-04 DD step 133009999 load imb.: force 21.3% Step Time Lambda 133010000 2660200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10192e+03 1.19638e+04 7.56544e+00 7.03038e+01 -8.91666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35114e+04 -1.50342e+04 -1.22569e+05 3.05356e+04 -9.20330e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 -2.29573e+01 1.93964e-04 DD step 133014999 load imb.: force 21.8% Step Time Lambda 133015000 2660300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35954e+03 1.19774e+04 1.34739e+01 4.91204e+01 -8.90874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38750e+04 -1.51248e+04 -1.22688e+05 3.07797e+04 -9.19079e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 2.96100e+01 1.95712e-04 DD step 133019999 load imb.: force 28.5% Step Time Lambda 133020000 2660400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96379e+03 1.22666e+04 1.42522e+01 5.38418e+01 -8.97184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40697e+04 -1.51304e+04 -1.23620e+05 3.05845e+04 -9.30354e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 2.95981e+01 1.87481e-04 DD step 133024999 load imb.: force 25.7% Step Time Lambda 133025000 2660500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96181e+03 1.17675e+04 1.51798e+01 6.29246e+01 -8.90358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31723e+04 -1.48748e+04 -1.22275e+05 3.10921e+04 -9.11833e+04 Temperature Pressure (bar) Constr. rmsd 3.04519e+02 -5.40358e+01 1.94801e-04 DD step 133029999 load imb.: force 22.1% Step Time Lambda 133030000 2660600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11241e+03 1.19108e+04 1.06379e+01 6.07508e+01 -8.89953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39345e+04 -1.52016e+04 -1.23037e+05 3.04279e+04 -9.26087e+04 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 -3.03889e+01 2.05575e-04 DD step 133034999 load imb.: force 20.3% Step Time Lambda 133035000 2660700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11848e+03 1.20141e+04 1.64221e+01 5.37386e+01 -8.90985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36857e+04 -1.50110e+04 -1.22592e+05 3.04847e+04 -9.21078e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 -3.99172e+01 2.00604e-04 DD step 133039999 load imb.: force 24.3% Step Time Lambda 133040000 2660800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14593e+03 1.20895e+04 2.14026e+01 4.75414e+01 -8.93755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38704e+04 -1.51058e+04 -1.23047e+05 3.02440e+04 -9.28032e+04 Temperature Pressure (bar) Constr. rmsd 2.96213e+02 -2.50069e+01 1.90176e-04 DD step 133044999 load imb.: force 23.3% Step Time Lambda 133045000 2660900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04323e+03 1.18494e+04 2.13221e+01 8.07081e+01 -8.90886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43526e+04 -1.50600e+04 -1.23507e+05 3.07540e+04 -9.27525e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 1.66521e+02 2.10081e-04 DD step 133049999 load imb.: force 25.3% Step Time Lambda 133050000 2661000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08049e+03 1.19504e+04 2.45540e+01 6.59800e+01 -8.90272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.49810e+04 -1.22899e+05 3.05716e+04 -9.23278e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 4.11035e+01 1.95959e-04 DD step 133054999 load imb.: force 25.4% Step Time Lambda 133055000 2661100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13093e+03 1.17340e+04 3.08545e+01 5.27409e+01 -8.89712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37448e+04 -1.50267e+04 -1.22794e+05 3.08008e+04 -9.19933e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 -8.90414e-01 2.06881e-04 DD step 133059999 load imb.: force 24.0% Step Time Lambda 133060000 2661200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19373e+03 1.20887e+04 1.71686e+01 4.50862e+01 -8.95904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44775e+04 -1.51641e+04 -1.23887e+05 3.05180e+04 -9.33693e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 8.02348e+01 2.04431e-04 DD step 133064999 load imb.: force 21.5% Step Time Lambda 133065000 2661300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11830e+03 1.19337e+04 2.93734e+01 5.52136e+01 -8.97568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41440e+04 -1.50900e+04 -1.23854e+05 3.03651e+04 -9.34891e+04 Temperature Pressure (bar) Constr. rmsd 2.97399e+02 7.37000e+01 1.97515e-04 DD step 133069999 load imb.: force 23.1% Step Time Lambda 133070000 2661400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90407e+03 1.17111e+04 2.92476e+01 5.88711e+01 -8.91295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40373e+04 -1.48368e+04 -1.23300e+05 3.05763e+04 -9.27241e+04 Temperature Pressure (bar) Constr. rmsd 2.99467e+02 -2.95789e+01 2.02234e-04 DD step 133074999 load imb.: force 24.2% Step Time Lambda 133075000 2661500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08191e+03 1.18183e+04 2.51080e+01 6.09701e+01 -8.90231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43567e+04 -1.49575e+04 -1.23351e+05 3.07147e+04 -9.26364e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 1.78699e+00 1.91410e-04 DD step 133079999 load imb.: force 23.5% Step Time Lambda 133080000 2661600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17125e+03 1.19143e+04 2.00518e+01 5.40754e+01 -8.96686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38978e+04 -1.51105e+04 -1.23517e+05 3.03102e+04 -9.32071e+04 Temperature Pressure (bar) Constr. rmsd 2.96861e+02 -2.41184e+01 1.92336e-04 DD step 133084999 load imb.: force 23.3% Step Time Lambda 133085000 2661700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00104e+03 1.18504e+04 1.16755e+01 4.60351e+01 -8.94776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32985e+04 -1.48562e+04 -1.22723e+05 3.04927e+04 -9.22305e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -6.71125e+00 2.01579e-04 DD step 133089999 load imb.: force 22.2% Step Time Lambda 133090000 2661800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04304e+03 1.20450e+04 2.24771e+01 5.01990e+01 -8.91444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45593e+04 -1.51095e+04 -1.23653e+05 3.09693e+04 -9.26833e+04 Temperature Pressure (bar) Constr. rmsd 3.03317e+02 5.81026e+01 1.98969e-04 DD step 133094999 load imb.: force 27.0% Step Time Lambda 133095000 2661900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09776e+03 1.19542e+04 1.95169e+01 4.91855e+01 -8.95625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45928e+04 -1.51008e+04 -1.24135e+05 3.00522e+04 -9.40832e+04 Temperature Pressure (bar) Constr. rmsd 2.94335e+02 1.60046e+01 2.06779e-04 DD step 133099999 load imb.: force 26.2% Step Time Lambda 133100000 2662000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99011e+03 1.18780e+04 9.04398e+00 4.90994e+01 -8.94019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39361e+04 -1.49301e+04 -1.23342e+05 3.06544e+04 -9.26874e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 -6.38190e+00 1.98624e-04 DD step 133104999 load imb.: force 24.3% Step Time Lambda 133105000 2662100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22124e+03 1.20321e+04 1.58785e+01 5.70299e+01 -8.93913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41347e+04 -1.50401e+04 -1.23240e+05 3.06623e+04 -9.25775e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -2.67747e+01 1.92902e-04 DD step 133109999 load imb.: force 23.3% Step Time Lambda 133110000 2662200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81801e+03 1.19859e+04 1.99450e+01 6.66874e+01 -8.92781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42183e+04 -1.51810e+04 -1.23787e+05 3.08513e+04 -9.29355e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 -2.22456e+01 1.99855e-04 DD step 133114999 load imb.: force 25.6% Step Time Lambda 133115000 2662300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05663e+03 1.19472e+04 2.24996e+01 5.06358e+01 -8.96613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36087e+04 -1.49505e+04 -1.23144e+05 3.07323e+04 -9.24113e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 -3.88141e+01 1.92855e-04 DD step 133119999 load imb.: force 22.0% Step Time Lambda 133120000 2662400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04091e+03 1.19447e+04 2.04490e+01 4.69681e+01 -8.89485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42246e+04 -1.49987e+04 -1.23119e+05 3.07698e+04 -9.23489e+04 Temperature Pressure (bar) Constr. rmsd 3.01363e+02 -1.37473e+01 1.83460e-04 DD step 133124999 load imb.: force 20.0% Step Time Lambda 133125000 2662500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04679e+03 1.17182e+04 2.35690e+01 7.02663e+01 -8.91242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35155e+04 -1.48975e+04 -1.22678e+05 3.09303e+04 -9.17482e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 -8.07656e+01 2.00205e-04 DD step 133129999 load imb.: force 24.9% Step Time Lambda 133130000 2662600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09292e+03 1.18648e+04 2.28673e+01 6.79491e+01 -8.99988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38647e+04 -1.49959e+04 -1.23811e+05 3.03043e+04 -9.35065e+04 Temperature Pressure (bar) Constr. rmsd 2.96804e+02 -8.04737e+01 1.93408e-04 DD step 133134999 load imb.: force 27.8% Step Time Lambda 133135000 2662700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95774e+03 1.19585e+04 2.29355e+01 4.50662e+01 -8.89791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37321e+04 -1.49847e+04 -1.22712e+05 3.07448e+04 -9.19668e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 -4.91644e+01 2.08662e-04 DD step 133139999 load imb.: force 20.9% Step Time Lambda 133140000 2662800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98087e+03 1.19944e+04 1.71153e+01 3.88123e+01 -8.99968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39508e+04 -1.50552e+04 -1.23972e+05 3.07473e+04 -9.32242e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 6.11416e+01 1.98012e-04 DD step 133144999 load imb.: force 23.9% Step Time Lambda 133145000 2662900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03630e+03 1.18665e+04 1.64412e+01 4.38245e+01 -8.91233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36689e+04 -1.50482e+04 -1.22877e+05 3.12011e+04 -9.16762e+04 Temperature Pressure (bar) Constr. rmsd 3.05587e+02 7.11064e+01 1.87447e-04 DD step 133149999 load imb.: force 22.0% Step Time Lambda 133150000 2663000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18371e+03 1.20422e+04 1.38264e+01 4.85010e+01 -8.94368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43392e+04 -1.52066e+04 -1.23694e+05 3.10537e+04 -9.26407e+04 Temperature Pressure (bar) Constr. rmsd 3.04143e+02 5.49199e+01 1.96360e-04 DD step 133154999 load imb.: force 21.4% Step Time Lambda 133155000 2663100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97063e+03 1.17373e+04 2.18660e+01 4.39921e+01 -8.94681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40503e+04 -1.49745e+04 -1.23719e+05 3.00728e+04 -9.36464e+04 Temperature Pressure (bar) Constr. rmsd 2.94536e+02 -1.28766e+01 1.84859e-04 DD step 133159999 load imb.: force 23.7% Step Time Lambda 133160000 2663200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30885e+03 1.21197e+04 1.29038e+01 5.07147e+01 -8.96951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43369e+04 -1.53032e+04 -1.23843e+05 3.05534e+04 -9.32895e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 -7.15668e+00 1.88058e-04 DD step 133164999 load imb.: force 22.0% Step Time Lambda 133165000 2663300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07340e+03 1.18580e+04 1.52896e+01 6.76001e+01 -8.95792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36034e+04 -1.51638e+04 -1.23332e+05 3.10952e+04 -9.22369e+04 Temperature Pressure (bar) Constr. rmsd 3.04550e+02 7.58919e+01 2.03956e-04 DD step 133169999 load imb.: force 25.0% Step Time Lambda 133170000 2663400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18595e+03 1.21574e+04 1.60039e+01 4.90784e+01 -9.02420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40116e+04 -1.50863e+04 -1.23931e+05 3.12393e+04 -9.26921e+04 Temperature Pressure (bar) Constr. rmsd 3.05962e+02 1.24357e-01 2.00082e-04 DD step 133174999 load imb.: force 20.7% Step Time Lambda 133175000 2663500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15094e+03 1.20140e+04 1.58047e+01 6.89712e+01 -8.92650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39366e+04 -1.50529e+04 -1.23005e+05 3.11279e+04 -9.18769e+04 Temperature Pressure (bar) Constr. rmsd 3.04870e+02 2.16044e+01 1.98984e-04 DD step 133179999 load imb.: force 21.6% Step Time Lambda 133180000 2663600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12306e+03 1.17545e+04 1.24631e+01 4.53106e+01 -8.95202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39312e+04 -1.49616e+04 -1.23478e+05 3.01555e+04 -9.33221e+04 Temperature Pressure (bar) Constr. rmsd 2.95347e+02 -6.13806e+01 2.14179e-04 DD step 133184999 load imb.: force 22.9% Step Time Lambda 133185000 2663700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03369e+03 1.17873e+04 1.43533e+01 6.48699e+01 -8.93576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41234e+04 -1.48963e+04 -1.23477e+05 3.12869e+04 -9.21901e+04 Temperature Pressure (bar) Constr. rmsd 3.06428e+02 4.95673e+01 1.94578e-04 DD step 133189999 load imb.: force 24.9% Step Time Lambda 133190000 2663800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07593e+03 1.20044e+04 1.50319e+01 5.16147e+01 -8.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41355e+04 -1.52247e+04 -1.23251e+05 3.07892e+04 -9.24622e+04 Temperature Pressure (bar) Constr. rmsd 3.01553e+02 3.75210e+00 1.95579e-04 DD step 133194999 load imb.: force 21.5% Step Time Lambda 133195000 2663900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98079e+03 1.21369e+04 2.62766e+01 5.02309e+01 -8.93990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38770e+04 -1.50366e+04 -1.23118e+05 3.10170e+04 -9.21014e+04 Temperature Pressure (bar) Constr. rmsd 3.03784e+02 9.21593e+00 1.94255e-04 DD step 133199999 load imb.: force 20.5% Step Time Lambda 133200000 2664000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02274e+03 1.19691e+04 1.47167e+01 6.17567e+01 -8.91139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48236e+04 -1.50391e+04 -1.23908e+05 3.08788e+04 -9.30294e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 8.24547e+01 1.95003e-04 DD step 133204999 load imb.: force 22.9% Step Time Lambda 133205000 2664100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05763e+03 1.19313e+04 2.35600e+01 5.30001e+01 -8.97575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39493e+04 -1.49896e+04 -1.23631e+05 3.07983e+04 -9.28326e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 3.87158e+01 1.93672e-04 DD step 133209999 load imb.: force 22.4% Step Time Lambda 133210000 2664200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94404e+03 1.20675e+04 2.00808e+01 5.68200e+01 -8.92843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.50850e+04 -1.23712e+05 3.07301e+04 -9.29818e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 -1.51472e+01 1.96368e-04 DD step 133214999 load imb.: force 21.8% Step Time Lambda 133215000 2664300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05404e+03 1.18244e+04 2.20783e+01 7.62772e+01 -8.95610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36195e+04 -1.49440e+04 -1.23148e+05 3.11337e+04 -9.20139e+04 Temperature Pressure (bar) Constr. rmsd 3.04927e+02 -1.35506e+01 1.94578e-04 DD step 133219999 load imb.: force 24.2% Step Time Lambda 133220000 2664400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04355e+03 1.17151e+04 1.94064e+01 4.35410e+01 -8.94446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32143e+04 -1.49584e+04 -1.22796e+05 3.06562e+04 -9.21396e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 -1.98683e+01 1.92228e-04 DD step 133224999 load imb.: force 22.5% Step Time Lambda 133225000 2664500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97833e+03 1.19216e+04 3.30137e+01 5.18875e+01 -8.95558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41141e+04 -1.49629e+04 -1.23648e+05 3.03970e+04 -9.32510e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 1.28146e+01 1.92139e-04 DD step 133229999 load imb.: force 22.8% Step Time Lambda 133230000 2664600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04889e+03 1.18202e+04 1.01688e+01 6.05722e+01 -8.92151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42252e+04 -1.50536e+04 -1.23554e+05 3.08092e+04 -9.27448e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 -5.13259e+01 1.91256e-04 DD step 133234999 load imb.: force 25.4% Step Time Lambda 133235000 2664700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11171e+03 1.17279e+04 1.81100e+01 5.44657e+01 -8.98446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33480e+04 -1.49225e+04 -1.23203e+05 3.04733e+04 -9.27297e+04 Temperature Pressure (bar) Constr. rmsd 2.98459e+02 -7.62572e+01 1.93205e-04 DD step 133239999 load imb.: force 23.7% Step Time Lambda 133240000 2664800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01744e+03 1.19000e+04 1.82387e+01 5.20649e+01 -8.84739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44226e+04 -1.49157e+04 -1.22824e+05 3.06840e+04 -9.21404e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 -8.64999e+00 1.96094e-04 DD step 133244999 load imb.: force 25.3% Step Time Lambda 133245000 2664900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02239e+03 1.18585e+04 6.26983e+00 7.32616e+01 -8.96479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41252e+04 -1.49445e+04 -1.23757e+05 3.05655e+04 -9.31917e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 5.95757e+01 1.90740e-04 DD step 133249999 load imb.: force 23.8% Step Time Lambda 133250000 2665000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09425e+03 1.18206e+04 2.13350e+01 7.98766e+01 -8.95963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42075e+04 -1.50364e+04 -1.23824e+05 3.03562e+04 -9.34680e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 -2.20442e+01 1.99405e-04 DD step 133254999 load imb.: force 27.2% Step Time Lambda 133255000 2665100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08394e+03 1.20008e+04 2.42321e+01 7.09098e+01 -8.92524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47189e+04 -1.51954e+04 -1.23987e+05 3.06004e+04 -9.33864e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -4.38116e+01 1.87816e-04 DD step 133259999 load imb.: force 23.8% Step Time Lambda 133260000 2665200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99842e+03 1.19526e+04 2.00550e+01 7.01151e+01 -8.95035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42061e+04 -1.50990e+04 -1.23767e+05 3.03730e+04 -9.33944e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 -3.62739e+01 1.93318e-04 DD step 133264999 load imb.: force 24.9% Step Time Lambda 133265000 2665300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90515e+03 1.18465e+04 2.12636e+01 4.18256e+01 -8.92635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39274e+04 -1.49086e+04 -1.23285e+05 3.04687e+04 -9.28162e+04 Temperature Pressure (bar) Constr. rmsd 2.98414e+02 -2.04938e+00 1.89222e-04 DD step 133269999 load imb.: force 22.4% Step Time Lambda 133270000 2665400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15344e+03 1.18590e+04 1.51447e+01 6.83190e+01 -8.95123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36979e+04 -1.49990e+04 -1.23113e+05 3.06352e+04 -9.24781e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 -4.95841e+01 1.84856e-04 DD step 133274999 load imb.: force 24.4% Step Time Lambda 133275000 2665500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99011e+03 1.20788e+04 1.48390e+01 4.56387e+01 -8.92886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42364e+04 -1.51038e+04 -1.23499e+05 3.04971e+04 -9.30024e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 6.47294e+01 1.99995e-04 DD step 133279999 load imb.: force 22.8% Step Time Lambda 133280000 2665600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33540e+03 1.18702e+04 2.87672e+01 5.63738e+01 -8.95563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45901e+04 -1.51027e+04 -1.23958e+05 3.05497e+04 -9.34086e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 5.45281e+00 2.08429e-04 DD step 133284999 load imb.: force 23.1% Step Time Lambda 133285000 2665700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03011e+03 1.21276e+04 2.05312e+01 6.10141e+01 -8.89656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44948e+04 -1.51506e+04 -1.23372e+05 3.08255e+04 -9.25463e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 1.46865e+01 2.01575e-04 DD step 133289999 load imb.: force 24.4% Step Time Lambda 133290000 2665800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11200e+03 1.20366e+04 1.42414e+01 4.58098e+01 -8.92324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42093e+04 -1.50850e+04 -1.23318e+05 3.09160e+04 -9.24020e+04 Temperature Pressure (bar) Constr. rmsd 3.02795e+02 -1.92661e+01 1.95256e-04 DD step 133294999 load imb.: force 21.1% Step Time Lambda 133295000 2665900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20450e+03 1.17463e+04 1.47749e+01 6.67057e+01 -8.90744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46171e+04 -1.50837e+04 -1.23743e+05 3.06650e+04 -9.30779e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 -3.48846e+01 1.90124e-04 DD step 133299999 load imb.: force 24.5% Step Time Lambda 133300000 2666000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93024e+03 1.20945e+04 1.06980e+01 4.48847e+01 -8.91424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43223e+04 -1.52097e+04 -1.23594e+05 3.07861e+04 -9.28080e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 -6.07892e+01 1.98635e-04 DD step 133304999 load imb.: force 19.4% Step Time Lambda 133305000 2666100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09494e+03 1.17758e+04 1.32101e+01 3.84077e+01 -8.99137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38326e+04 -1.49272e+04 -1.23751e+05 3.09805e+04 -9.27707e+04 Temperature Pressure (bar) Constr. rmsd 3.03426e+02 -2.68279e+01 1.98261e-04 DD step 133309999 load imb.: force 20.6% Step Time Lambda 133310000 2666200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16006e+03 1.18496e+04 1.04520e+01 4.91712e+01 -8.92489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40468e+04 -1.50001e+04 -1.23227e+05 3.02293e+04 -9.29972e+04 Temperature Pressure (bar) Constr. rmsd 2.96069e+02 4.37019e+01 1.86217e-04 DD step 133314999 load imb.: force 19.7% Step Time Lambda 133315000 2666300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19687e+03 1.18248e+04 7.78737e+00 5.77957e+01 -8.94523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46075e+04 -1.51327e+04 -1.24105e+05 3.08419e+04 -9.32634e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 5.00211e+01 1.92954e-04 DD step 133319999 load imb.: force 22.1% Step Time Lambda 133320000 2666400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12352e+03 1.17618e+04 1.35173e+01 6.00027e+01 -8.97071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36681e+04 -1.50501e+04 -1.23466e+05 3.12547e+04 -9.22117e+04 Temperature Pressure (bar) Constr. rmsd 3.06112e+02 9.90837e+01 2.08930e-04 DD step 133324999 load imb.: force 22.6% Step Time Lambda 133325000 2666500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00898e+03 1.18527e+04 1.68048e+01 7.08094e+01 -8.93095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39878e+04 -1.49782e+04 -1.23326e+05 3.10609e+04 -9.22653e+04 Temperature Pressure (bar) Constr. rmsd 3.04214e+02 1.96389e+01 1.94126e-04 DD step 133329999 load imb.: force 19.7% Step Time Lambda 133330000 2666600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07527e+03 1.19096e+04 2.13822e+01 5.73482e+01 -8.92589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40911e+04 -1.50136e+04 -1.23300e+05 3.09439e+04 -9.23562e+04 Temperature Pressure (bar) Constr. rmsd 3.03068e+02 -5.67240e+01 1.98305e-04 DD step 133334999 load imb.: force 24.4% Step Time Lambda 133335000 2666700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22654e+03 1.17832e+04 1.47422e+01 5.18391e+01 -8.94359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35538e+04 -1.49464e+04 -1.22860e+05 3.02400e+04 -9.26197e+04 Temperature Pressure (bar) Constr. rmsd 2.96174e+02 -7.22587e+01 1.83495e-04 DD step 133339999 load imb.: force 27.9% Step Time Lambda 133340000 2666800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88544e+03 1.18696e+04 1.15361e+01 5.79248e+01 -8.94079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40872e+04 -1.49695e+04 -1.23640e+05 3.09301e+04 -9.27100e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 -1.78845e+00 1.91714e-04 DD step 133344999 load imb.: force 22.0% Step Time Lambda 133345000 2666900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94835e+03 1.17485e+04 1.94302e+01 6.62611e+01 -8.93149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37352e+04 -1.49812e+04 -1.23249e+05 3.03363e+04 -9.29126e+04 Temperature Pressure (bar) Constr. rmsd 2.97117e+02 -8.25491e+01 2.11304e-04 DD step 133349999 load imb.: force 22.9% Step Time Lambda 133350000 2667000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09765e+03 1.18669e+04 5.02322e+00 6.35042e+01 -8.86576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47596e+04 -1.50571e+04 -1.23441e+05 3.02934e+04 -9.31478e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 1.31968e+02 2.03615e-04 DD step 133354999 load imb.: force 24.7% Step Time Lambda 133355000 2667100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12561e+03 1.18105e+04 1.46987e+01 5.23049e+01 -8.91250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36721e+04 -1.50335e+04 -1.22827e+05 3.04270e+04 -9.24005e+04 Temperature Pressure (bar) Constr. rmsd 2.98005e+02 2.47097e+01 2.04040e-04 DD step 133359999 load imb.: force 22.2% Step Time Lambda 133360000 2667200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09396e+03 1.18518e+04 1.81199e+01 5.54623e+01 -8.95201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34355e+04 -1.50128e+04 -1.22949e+05 3.07057e+04 -9.22434e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 -1.92200e+01 1.95109e-04 DD step 133364999 load imb.: force 23.0% Step Time Lambda 133365000 2667300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06874e+03 1.20340e+04 1.76509e+01 6.01416e+01 -8.91382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36406e+04 -1.50451e+04 -1.22643e+05 3.07838e+04 -9.18597e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 -2.25211e+01 1.95497e-04 Writing checkpoint, step 133366870 at Sun Apr 5 02:09:02 2015 DD step 133369999 load imb.: force 22.8% Step Time Lambda 133370000 2667400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00498e+03 1.20727e+04 3.47127e+01 6.45281e+01 -8.90743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39249e+04 -1.51568e+04 -1.22979e+05 3.08434e+04 -9.21357e+04 Temperature Pressure (bar) Constr. rmsd 3.02083e+02 -1.60513e+02 1.92393e-04 DD step 133374999 load imb.: force 24.4% Step Time Lambda 133375000 2667500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06968e+03 1.19258e+04 1.84810e+01 7.05201e+01 -8.93981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31920e+04 -1.50475e+04 -1.22553e+05 3.03663e+04 -9.21867e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 1.28651e+01 2.02693e-04 DD step 133379999 load imb.: force 23.1% Step Time Lambda 133380000 2667600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14173e+03 1.19158e+04 1.82159e+01 5.10607e+01 -8.99420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40611e+04 -1.50928e+04 -1.23969e+05 3.08980e+04 -9.30710e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 4.85372e+01 1.98815e-04 DD step 133384999 load imb.: force 24.8% Step Time Lambda 133385000 2667700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84742e+03 1.16232e+04 1.37568e+01 6.54030e+01 -8.94417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37013e+04 -1.48097e+04 -1.23403e+05 3.00276e+04 -9.33753e+04 Temperature Pressure (bar) Constr. rmsd 2.94093e+02 6.48069e+01 1.97110e-04 DD step 133389999 load imb.: force 22.6% Step Time Lambda 133390000 2667800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09366e+03 1.20078e+04 1.48120e+01 6.57363e+01 -8.92887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45137e+04 -1.49601e+04 -1.23580e+05 3.08614e+04 -9.27191e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 4.75766e+01 1.95428e-04 DD step 133394999 load imb.: force 28.2% Step Time Lambda 133395000 2667900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11433e+03 1.19490e+04 2.21657e+01 7.52218e+01 -8.93530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39329e+04 -1.50091e+04 -1.23134e+05 3.10009e+04 -9.21333e+04 Temperature Pressure (bar) Constr. rmsd 3.03626e+02 -6.75468e+00 2.00159e-04 DD step 133399999 load imb.: force 22.5% Step Time Lambda 133400000 2668000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04727e+03 1.18172e+04 1.82461e+01 4.59222e+01 -8.97520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39044e+04 -1.49639e+04 -1.23692e+05 3.05042e+04 -9.31874e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 3.52821e+00 1.88859e-04 DD step 133404999 load imb.: force 24.5% Step Time Lambda 133405000 2668100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08942e+03 1.20924e+04 1.69920e+01 5.26808e+01 -8.95597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36682e+04 -1.50115e+04 -1.22988e+05 3.05671e+04 -9.24208e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 -1.82058e+00 1.84584e-04 DD step 133409999 load imb.: force 24.7% Step Time Lambda 133410000 2668200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12859e+03 1.19092e+04 1.77805e+01 6.54287e+01 -8.90511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42849e+04 -1.50713e+04 -1.23286e+05 3.04007e+04 -9.28855e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 -2.98362e+00 2.00668e-04 DD step 133414999 load imb.: force 27.1% Step Time Lambda 133415000 2668300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07384e+03 1.19797e+04 2.27079e+01 6.26474e+01 -8.99664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36131e+04 -1.50870e+04 -1.23528e+05 3.09855e+04 -9.25420e+04 Temperature Pressure (bar) Constr. rmsd 3.03476e+02 -4.96563e+01 2.01955e-04 DD step 133419999 load imb.: force 22.0% Step Time Lambda 133420000 2668400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06734e+03 1.18969e+04 2.49308e+01 4.34121e+01 -8.92592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37353e+04 -1.50285e+04 -1.22990e+05 3.09061e+04 -9.20843e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 -7.10350e+01 2.06808e-04 DD step 133424999 load imb.: force 20.4% Step Time Lambda 133425000 2668500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05433e+03 1.18569e+04 2.68342e+01 6.37912e+01 -8.93801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40602e+04 -1.50221e+04 -1.23461e+05 3.06055e+04 -9.28550e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 -1.90379e+01 1.95797e-04 DD step 133429999 load imb.: force 22.3% Step Time Lambda 133430000 2668600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93029e+03 1.18415e+04 1.38926e+01 6.01239e+01 -8.95439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38289e+04 -1.48941e+04 -1.23421e+05 3.06399e+04 -9.27812e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 7.50081e+01 1.82292e-04 DD step 133434999 load imb.: force 23.2% Step Time Lambda 133435000 2668700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01530e+03 1.18142e+04 1.73241e+01 7.34285e+01 -8.92384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42176e+04 -1.51515e+04 -1.23687e+05 3.02363e+04 -9.34510e+04 Temperature Pressure (bar) Constr. rmsd 2.96137e+02 -4.27780e+01 1.92222e-04 DD step 133439999 load imb.: force 22.4% Step Time Lambda 133440000 2668800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21104e+03 1.19446e+04 2.02572e+01 5.57857e+01 -8.95169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41655e+04 -1.52160e+04 -1.23667e+05 3.04340e+04 -9.32327e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 6.11176e+00 2.00070e-04 DD step 133444999 load imb.: force 22.3% Step Time Lambda 133445000 2668900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25417e+03 1.19070e+04 1.29854e+01 8.40109e+01 -8.94477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41770e+04 -1.52410e+04 -1.23607e+05 3.02697e+04 -9.33378e+04 Temperature Pressure (bar) Constr. rmsd 2.96465e+02 5.06812e+01 1.93557e-04 DD step 133449999 load imb.: force 21.8% Step Time Lambda 133450000 2669000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17246e+03 1.19306e+04 4.88738e+00 5.26311e+01 -8.97980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38885e+04 -1.50903e+04 -1.23616e+05 3.04459e+04 -9.31703e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 -2.99833e+01 1.94789e-04 DD step 133454999 load imb.: force 29.7% Step Time Lambda 133455000 2669100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28413e+03 1.17700e+04 1.46314e+01 4.88596e+01 -8.98009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40469e+04 -1.50704e+04 -1.23801e+05 3.09206e+04 -9.28800e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 4.21954e+01 1.97144e-04 DD step 133459999 load imb.: force 22.3% Step Time Lambda 133460000 2669200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84034e+03 1.17882e+04 8.35197e+00 4.97612e+01 -8.92423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32636e+04 -1.48889e+04 -1.22708e+05 3.06252e+04 -9.20829e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 7.68055e+01 1.99406e-04 DD step 133464999 load imb.: force 21.5% Step Time Lambda 133465000 2669300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18318e+03 1.18119e+04 2.72829e+01 7.08543e+01 -8.94046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40051e+04 -1.49555e+04 -1.23272e+05 3.08000e+04 -9.24720e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -5.34109e+00 1.94966e-04 DD step 133469999 load imb.: force 21.5% Step Time Lambda 133470000 2669400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01701e+03 1.17951e+04 1.06677e+01 7.02757e+01 -8.89518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34968e+04 -1.49957e+04 -1.22551e+05 3.03419e+04 -9.22094e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 6.00604e+00 1.99586e-04 DD step 133474999 load imb.: force 25.3% Step Time Lambda 133475000 2669500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95102e+03 1.18831e+04 1.95948e+01 8.68856e+01 -8.96081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40853e+04 -1.49907e+04 -1.23743e+05 3.10543e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 3.04149e+02 -1.45547e+01 1.90566e-04 DD step 133479999 load imb.: force 24.3% Step Time Lambda 133480000 2669600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03420e+03 1.18408e+04 1.17103e+01 5.94791e+01 -8.99059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39689e+04 -1.50536e+04 -1.23982e+05 3.06612e+04 -9.33208e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 -6.91043e+01 1.91187e-04 DD step 133484999 load imb.: force 22.9% Step Time Lambda 133485000 2669700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92371e+03 1.20577e+04 1.56709e+01 5.64127e+01 -8.98527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42860e+04 -1.50965e+04 -1.24182e+05 3.08182e+04 -9.33635e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 4.14025e+00 2.03878e-04 DD step 133489999 load imb.: force 22.2% Step Time Lambda 133490000 2669800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08443e+03 1.17173e+04 1.95287e+01 4.99892e+01 -8.93736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36425e+04 -1.48930e+04 -1.23038e+05 3.03488e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 -3.27774e+01 1.88994e-04 DD step 133494999 load imb.: force 23.8% Step Time Lambda 133495000 2669900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09889e+03 1.16707e+04 1.19742e+01 4.69833e+01 -8.95804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38974e+04 -1.50157e+04 -1.23665e+05 3.11850e+04 -9.24799e+04 Temperature Pressure (bar) Constr. rmsd 3.05429e+02 -2.20492e+01 1.93546e-04 DD step 133499999 load imb.: force 25.0% Step Time Lambda 133500000 2670000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09541e+03 1.18051e+04 1.31773e+01 5.74805e+01 -8.90911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40957e+04 -1.49609e+04 -1.23177e+05 3.08934e+04 -9.22831e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 1.91729e+01 1.98685e-04 DD step 133504999 load imb.: force 22.8% Step Time Lambda 133505000 2670100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24314e+03 1.18812e+04 1.47588e+01 5.66863e+01 -8.95147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43891e+04 -1.52205e+04 -1.23929e+05 3.04974e+04 -9.34312e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 -5.79908e+01 1.92393e-04 DD step 133509999 load imb.: force 24.5% Step Time Lambda 133510000 2670200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96419e+03 1.18183e+04 1.63783e+01 7.46924e+01 -8.92275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39067e+04 -1.49205e+04 -1.23181e+05 3.04016e+04 -9.27795e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 3.98388e+00 1.90992e-04 DD step 133514999 load imb.: force 21.2% Step Time Lambda 133515000 2670300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04215e+03 1.18903e+04 3.77387e+01 8.15220e+01 -8.99646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36651e+04 -1.49466e+04 -1.23525e+05 3.07506e+04 -9.27740e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 -4.27400e+01 1.95484e-04 DD step 133519999 load imb.: force 25.3% Step Time Lambda 133520000 2670400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92666e+03 1.19158e+04 9.05136e+00 5.53306e+01 -8.89975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39953e+04 -1.50781e+04 -1.23164e+05 3.04807e+04 -9.26834e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 1.25708e+01 1.90094e-04 DD step 133524999 load imb.: force 21.3% Step Time Lambda 133525000 2670500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87133e+03 1.20322e+04 2.48274e+01 6.96690e+01 -8.91893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40089e+04 -1.50341e+04 -1.23234e+05 3.05029e+04 -9.27315e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 4.95095e+01 1.95115e-04 DD step 133529999 load imb.: force 21.1% Step Time Lambda 133530000 2670600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20644e+03 1.16894e+04 1.16390e+01 3.99993e+01 -8.99487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33928e+04 -1.50160e+04 -1.23410e+05 3.05945e+04 -9.28155e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 -1.21730e+01 1.93924e-04 DD step 133534999 load imb.: force 23.0% Step Time Lambda 133535000 2670700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99761e+03 1.18663e+04 1.27340e+01 6.02872e+01 -8.94459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38695e+04 -1.50001e+04 -1.23379e+05 3.07279e+04 -9.26507e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 1.65413e+02 1.93942e-04 DD step 133539999 load imb.: force 23.6% Step Time Lambda 133540000 2670800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15415e+03 1.19964e+04 2.27100e+01 8.17382e+01 -8.91668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43612e+04 -1.50828e+04 -1.23356e+05 3.04677e+04 -9.28881e+04 Temperature Pressure (bar) Constr. rmsd 2.98404e+02 6.00708e+01 1.98122e-04 DD step 133544999 load imb.: force 23.7% Step Time Lambda 133545000 2670900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95460e+03 1.20659e+04 1.99002e+01 4.90344e+01 -8.89143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35989e+04 -1.49745e+04 -1.22398e+05 3.05080e+04 -9.18902e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 5.21274e+01 2.02105e-04 DD step 133549999 load imb.: force 23.5% Step Time Lambda 133550000 2671000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98798e+03 1.19791e+04 1.22909e+01 5.61062e+01 -8.96880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35474e+04 -1.50038e+04 -1.23204e+05 3.02593e+04 -9.29445e+04 Temperature Pressure (bar) Constr. rmsd 2.96362e+02 -9.80519e+01 1.94391e-04 DD step 133554999 load imb.: force 20.5% Step Time Lambda 133555000 2671100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01561e+03 1.17565e+04 2.22452e+01 4.83183e+01 -8.91560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38835e+04 -1.48786e+04 -1.23075e+05 3.07613e+04 -9.23141e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 -3.62329e+01 2.02222e-04 DD step 133559999 load imb.: force 26.2% Step Time Lambda 133560000 2671200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90545e+03 1.20948e+04 1.71575e+01 5.62973e+01 -8.97334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43991e+04 -1.50888e+04 -1.24148e+05 3.09001e+04 -9.32474e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 3.67656e+01 1.93749e-04 DD step 133564999 load imb.: force 21.8% Step Time Lambda 133565000 2671300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96373e+03 1.22346e+04 2.07292e+01 4.46298e+01 -8.95536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43330e+04 -1.51370e+04 -1.23760e+05 3.04810e+04 -9.32790e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 1.41295e+00 2.00479e-04 DD step 133569999 load imb.: force 24.7% Step Time Lambda 133570000 2671400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06874e+03 1.17002e+04 1.49962e+01 7.05988e+01 -8.96175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39499e+04 -1.50000e+04 -1.23713e+05 3.04319e+04 -9.32809e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 7.60229e+01 1.94080e-04 DD step 133574999 load imb.: force 23.2% Step Time Lambda 133575000 2671500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28732e+03 1.19114e+04 2.12718e+01 5.09533e+01 -8.95828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40237e+04 -1.50190e+04 -1.23355e+05 3.02656e+04 -9.30891e+04 Temperature Pressure (bar) Constr. rmsd 2.96424e+02 1.51390e+01 1.94398e-04 DD step 133579999 load imb.: force 20.9% Step Time Lambda 133580000 2671600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69055e+03 1.18273e+04 1.52050e+01 8.03606e+01 -8.89559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43430e+04 -1.48902e+04 -1.23576e+05 3.02154e+04 -9.33603e+04 Temperature Pressure (bar) Constr. rmsd 2.95933e+02 -2.12805e+01 1.87621e-04 DD step 133584999 load imb.: force 22.9% Step Time Lambda 133585000 2671700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18296e+03 1.21221e+04 1.83126e+01 5.98204e+01 -8.93264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39933e+04 -1.51053e+04 -1.23042e+05 3.04137e+04 -9.26280e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -5.98602e+01 2.05556e-04 DD step 133589999 load imb.: force 24.7% Step Time Lambda 133590000 2671800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98638e+03 1.18798e+04 1.62871e+01 5.52869e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40776e+04 -1.49324e+04 -1.23214e+05 3.06530e+04 -9.25613e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 -6.08827e+01 1.93136e-04 DD step 133594999 load imb.: force 22.6% Step Time Lambda 133595000 2671900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95406e+03 1.17941e+04 1.42130e+01 6.25497e+01 -8.99166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29672e+04 -1.48250e+04 -1.22884e+05 3.02436e+04 -9.26402e+04 Temperature Pressure (bar) Constr. rmsd 2.96210e+02 -1.78770e+00 1.87546e-04 DD step 133599999 load imb.: force 25.7% Step Time Lambda 133600000 2672000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04373e+03 1.19675e+04 1.14797e+01 6.52014e+01 -8.92230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45042e+04 -1.50660e+04 -1.23705e+05 3.12718e+04 -9.24335e+04 Temperature Pressure (bar) Constr. rmsd 3.06280e+02 -5.33266e+01 2.04387e-04 DD step 133604999 load imb.: force 24.6% Step Time Lambda 133605000 2672100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20117e+03 1.19520e+04 1.27762e+01 5.24902e+01 -8.89398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39639e+04 -1.50169e+04 -1.22702e+05 3.03736e+04 -9.23285e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 3.18813e+01 1.96645e-04 DD step 133609999 load imb.: force 23.3% Step Time Lambda 133610000 2672200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05571e+03 1.19637e+04 1.62997e+01 3.96934e+01 -8.89922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39375e+04 -1.49778e+04 -1.22832e+05 3.05104e+04 -9.23217e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 -2.21051e+01 1.97943e-04 DD step 133614999 load imb.: force 22.9% Step Time Lambda 133615000 2672300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29896e+03 1.17836e+04 1.24051e+01 3.93892e+01 -8.96548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33221e+04 -1.49721e+04 -1.22815e+05 3.03079e+04 -9.25068e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 -1.93677e+01 1.92232e-04 DD step 133619999 load imb.: force 19.8% Step Time Lambda 133620000 2672400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92775e+03 1.18733e+04 1.67213e+01 6.75108e+01 -8.88069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43356e+04 -1.50805e+04 -1.23338e+05 3.07716e+04 -9.25661e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 -6.25301e+01 1.88446e-04 DD step 133624999 load imb.: force 21.5% Step Time Lambda 133625000 2672500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84019e+03 1.20754e+04 1.29869e+01 4.95650e+01 -8.91344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42719e+04 -1.49979e+04 -1.23426e+05 3.09573e+04 -9.24688e+04 Temperature Pressure (bar) Constr. rmsd 3.03199e+02 7.87140e+01 2.02404e-04 DD step 133629999 load imb.: force 24.1% Step Time Lambda 133630000 2672600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92505e+03 1.18066e+04 1.32043e+01 7.43912e+01 -8.98389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32536e+04 -1.49562e+04 -1.23229e+05 3.06309e+04 -9.25985e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 -3.43375e+01 1.97608e-04 DD step 133634999 load imb.: force 25.7% Step Time Lambda 133635000 2672700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84363e+03 1.18877e+04 2.05996e+01 7.32278e+01 -8.86145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38604e+04 -1.49774e+04 -1.22627e+05 3.10882e+04 -9.15388e+04 Temperature Pressure (bar) Constr. rmsd 3.04482e+02 -7.04638e+01 1.99605e-04 DD step 133639999 load imb.: force 23.3% Step Time Lambda 133640000 2672800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03525e+03 1.20480e+04 3.84574e+01 6.77824e+01 -8.84891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44089e+04 -1.50877e+04 -1.22796e+05 3.08548e+04 -9.19414e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 2.38991e+01 1.85976e-04 DD step 133644999 load imb.: force 23.9% Step Time Lambda 133645000 2672900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91934e+03 1.18289e+04 1.19078e+01 5.03708e+01 -8.89604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43027e+04 -1.49417e+04 -1.23394e+05 3.07439e+04 -9.26505e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 -4.63180e+01 2.01974e-04 DD step 133649999 load imb.: force 20.5% Step Time Lambda 133650000 2673000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05522e+03 1.18929e+04 2.80512e+01 4.56499e+01 -8.93111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42343e+04 -1.49059e+04 -1.23430e+05 3.04342e+04 -9.29954e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 -2.44577e+00 1.87650e-04 DD step 133654999 load imb.: force 22.8% Step Time Lambda 133655000 2673100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02261e+03 1.17913e+04 1.43238e+01 5.43211e+01 -8.85943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44308e+04 -1.49425e+04 -1.23085e+05 3.05346e+04 -9.25504e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 8.35980e+01 1.98223e-04 DD step 133659999 load imb.: force 20.2% Step Time Lambda 133660000 2673200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13603e+03 1.19521e+04 2.27884e+01 6.73281e+01 -8.92280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38467e+04 -1.50873e+04 -1.22984e+05 3.08957e+04 -9.20879e+04 Temperature Pressure (bar) Constr. rmsd 3.02596e+02 -1.56749e+01 2.02001e-04 DD step 133664999 load imb.: force 23.8% Step Time Lambda 133665000 2673300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48626e+03 1.18929e+04 2.74442e+01 7.48964e+01 -8.97652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36262e+04 -1.51819e+04 -1.23092e+05 3.03871e+04 -9.27048e+04 Temperature Pressure (bar) Constr. rmsd 2.97614e+02 -1.56718e+01 1.91714e-04 DD step 133669999 load imb.: force 22.9% Step Time Lambda 133670000 2673400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18661e+03 1.20360e+04 1.54924e+01 8.21452e+01 -8.96578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.50781e+04 -1.23474e+05 3.08527e+04 -9.26213e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 -3.11789e+01 2.04048e-04 DD step 133674999 load imb.: force 27.9% Step Time Lambda 133675000 2673500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00534e+03 1.19335e+04 1.92225e+01 6.34325e+01 -8.88305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44783e+04 -1.50943e+04 -1.23382e+05 3.04118e+04 -9.29697e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 4.89911e+01 2.01192e-04 DD step 133679999 load imb.: force 22.7% Step Time Lambda 133680000 2673600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28166e+03 1.20498e+04 8.06800e+00 5.01554e+01 -8.95161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38799e+04 -1.50410e+04 -1.23047e+05 3.09866e+04 -9.20606e+04 Temperature Pressure (bar) Constr. rmsd 3.03486e+02 -2.02212e+01 2.02297e-04 DD step 133684999 load imb.: force 23.9% Step Time Lambda 133685000 2673700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15044e+03 1.19209e+04 2.05056e+01 6.14329e+01 -8.94661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44551e+04 -1.50431e+04 -1.23811e+05 3.07232e+04 -9.30878e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 4.58670e+01 2.00842e-04 DD step 133689999 load imb.: force 24.3% Step Time Lambda 133690000 2673800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30371e+03 1.17359e+04 1.63135e+01 8.33331e+01 -8.95919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35732e+04 -1.50713e+04 -1.23097e+05 3.08178e+04 -9.22794e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 -1.16644e+02 1.91559e-04 DD step 133694999 load imb.: force 22.6% Step Time Lambda 133695000 2673900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18619e+03 1.20173e+04 2.51990e+01 5.38948e+01 -8.93596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45153e+04 -1.50604e+04 -1.23653e+05 3.07963e+04 -9.28564e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 2.15090e+01 2.05804e-04 DD step 133699999 load imb.: force 24.5% Step Time Lambda 133700000 2674000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89480e+03 1.18131e+04 1.97720e+01 7.84754e+01 -8.91896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37869e+04 -1.48418e+04 -1.23012e+05 3.04625e+04 -9.25496e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 2.73453e+01 1.90054e-04 DD step 133704999 load imb.: force 23.0% Step Time Lambda 133705000 2674100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05251e+03 1.17078e+04 1.89494e+01 6.32981e+01 -8.94256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.49483e+04 -1.23899e+05 3.04711e+04 -9.34275e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 1.51011e+02 1.92846e-04 DD step 133709999 load imb.: force 26.3% Step Time Lambda 133710000 2674200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81467e+03 1.18730e+04 1.78842e+01 7.19987e+01 -8.95761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36562e+04 -1.49663e+04 -1.23421e+05 3.12027e+04 -9.22183e+04 Temperature Pressure (bar) Constr. rmsd 3.05602e+02 4.80467e+01 2.00312e-04 DD step 133714999 load imb.: force 21.8% Step Time Lambda 133715000 2674300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03684e+03 1.19472e+04 2.28909e+01 5.69469e+01 -8.91836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31066e+04 -1.51004e+04 -1.22327e+05 3.08634e+04 -9.14632e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 -7.78671e+01 2.19136e-04 DD step 133719999 load imb.: force 23.8% Step Time Lambda 133720000 2674400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15809e+03 1.21456e+04 1.75527e+01 6.49107e+01 -8.94804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37402e+04 -1.50056e+04 -1.22840e+05 3.06483e+04 -9.21917e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 -3.30152e+01 1.98376e-04 DD step 133724999 load imb.: force 23.5% Step Time Lambda 133725000 2674500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11213e+03 1.18356e+04 1.21883e+01 8.56830e+01 -8.92943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39616e+04 -1.50937e+04 -1.23304e+05 3.08294e+04 -9.24745e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 9.18274e+01 2.01021e-04 DD step 133729999 load imb.: force 23.9% Step Time Lambda 133730000 2674600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11100e+03 1.18863e+04 1.59663e+01 6.30485e+01 -8.94838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43549e+04 -1.50897e+04 -1.23852e+05 3.02708e+04 -9.35813e+04 Temperature Pressure (bar) Constr. rmsd 2.96475e+02 -3.53048e+00 2.00772e-04 DD step 133734999 load imb.: force 22.8% Step Time Lambda 133735000 2674700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03399e+03 1.19878e+04 1.84964e+01 4.64151e+01 -8.91069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38983e+04 -1.49817e+04 -1.22900e+05 3.02065e+04 -9.26937e+04 Temperature Pressure (bar) Constr. rmsd 2.95846e+02 -1.08867e+00 2.11431e-04 DD step 133739999 load imb.: force 25.0% Step Time Lambda 133740000 2674800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02906e+03 1.17424e+04 1.67723e+01 5.01167e+01 -8.93957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38498e+04 -1.49635e+04 -1.23371e+05 3.12260e+04 -9.21447e+04 Temperature Pressure (bar) Constr. rmsd 3.05831e+02 3.04920e+01 2.05466e-04 DD step 133744999 load imb.: force 23.3% Step Time Lambda 133745000 2674900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93306e+03 1.18802e+04 7.62725e+00 6.46361e+01 -8.96572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41782e+04 -1.49596e+04 -1.23910e+05 3.04824e+04 -9.34272e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 3.31994e+01 2.02345e-04 DD step 133749999 load imb.: force 23.9% Step Time Lambda 133750000 2675000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99582e+03 1.18423e+04 1.48915e+01 5.62301e+01 -8.89488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40481e+04 -1.49262e+04 -1.23014e+05 3.06081e+04 -9.24058e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 -3.07234e+00 1.95949e-04 DD step 133754999 load imb.: force 21.2% Step Time Lambda 133755000 2675100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87031e+03 1.18877e+04 1.75997e+01 5.42214e+01 -8.89353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38916e+04 -1.49409e+04 -1.22938e+05 3.10185e+04 -9.19195e+04 Temperature Pressure (bar) Constr. rmsd 3.03798e+02 7.98653e+01 1.87399e-04 DD step 133759999 load imb.: force 24.7% Step Time Lambda 133760000 2675200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94745e+03 1.20509e+04 1.12083e+01 4.69465e+01 -8.88376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46184e+04 -1.51461e+04 -1.23546e+05 3.09571e+04 -9.25885e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 2.90044e+01 1.98822e-04 DD step 133764999 load imb.: force 21.8% Step Time Lambda 133765000 2675300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99770e+03 1.19139e+04 1.89339e+01 9.04182e+01 -8.95569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37932e+04 -1.49846e+04 -1.23314e+05 3.08366e+04 -9.24770e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 -2.88628e+01 2.08497e-04 DD step 133769999 load imb.: force 21.6% Step Time Lambda 133770000 2675400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01559e+03 1.18654e+04 1.15105e+01 5.64608e+01 -8.95200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40012e+04 -1.49855e+04 -1.23558e+05 3.10392e+04 -9.25185e+04 Temperature Pressure (bar) Constr. rmsd 3.04002e+02 1.04456e+01 1.98825e-04 DD step 133774999 load imb.: force 25.2% Step Time Lambda 133775000 2675500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94039e+03 1.18664e+04 2.34059e+01 4.72399e+01 -8.90862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35160e+04 -1.49106e+04 -1.22635e+05 3.08774e+04 -9.17580e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 -1.10093e+02 1.98473e-04 DD step 133779999 load imb.: force 26.9% Step Time Lambda 133780000 2675600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06621e+03 1.18607e+04 2.87805e+01 7.49690e+01 -8.89026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40080e+04 -1.49937e+04 -1.22874e+05 3.11292e+04 -9.17445e+04 Temperature Pressure (bar) Constr. rmsd 3.04882e+02 1.82746e+01 2.02516e-04 DD step 133784999 load imb.: force 23.3% Step Time Lambda 133785000 2675700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01758e+03 1.20191e+04 1.20614e+01 6.81688e+01 -8.90528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.50932e+04 -1.23320e+05 3.09055e+04 -9.24147e+04 Temperature Pressure (bar) Constr. rmsd 3.02692e+02 1.16404e+01 1.90352e-04 DD step 133789999 load imb.: force 22.4% Step Time Lambda 133790000 2675800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01127e+03 1.17592e+04 3.14391e+01 6.10920e+01 -8.92616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36840e+04 -1.49667e+04 -1.23049e+05 3.02283e+04 -9.28210e+04 Temperature Pressure (bar) Constr. rmsd 2.96059e+02 -1.49687e+01 1.93064e-04 DD step 133794999 load imb.: force 21.5% Step Time Lambda 133795000 2675900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90446e+03 1.17869e+04 1.47684e+01 3.56218e+01 -8.92839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34436e+04 -1.48940e+04 -1.22880e+05 3.04429e+04 -9.24369e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 1.25520e+01 1.95173e-04 DD step 133799999 load imb.: force 26.4% Step Time Lambda 133800000 2676000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00344e+03 1.19057e+04 2.37439e+01 5.21517e+01 -8.95134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37797e+04 -1.49195e+04 -1.23228e+05 3.07133e+04 -9.25142e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 2.32305e+01 1.92406e-04 DD step 133804999 load imb.: force 23.3% Step Time Lambda 133805000 2676100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85162e+03 1.17881e+04 1.99195e+01 6.32815e+01 -8.92056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.49140e+04 -1.23341e+05 3.05235e+04 -9.28180e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 2.47756e+01 1.95561e-04 DD step 133809999 load imb.: force 25.0% Step Time Lambda 133810000 2676200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13006e+03 1.17040e+04 1.78502e+01 6.92533e+01 -8.90359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38199e+04 -1.49752e+04 -1.22910e+05 3.07617e+04 -9.21481e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 2.05304e+01 1.99178e-04 DD step 133814999 load imb.: force 23.2% Step Time Lambda 133815000 2676300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15505e+03 1.18846e+04 1.63640e+01 7.16683e+01 -8.91730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43432e+04 -1.51634e+04 -1.23552e+05 3.08391e+04 -9.27128e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 5.08002e+01 2.04635e-04 DD step 133819999 load imb.: force 24.7% Step Time Lambda 133820000 2676400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03982e+03 1.19483e+04 2.24010e+01 6.27902e+01 -8.90046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39492e+04 -1.51555e+04 -1.23036e+05 3.08094e+04 -9.22266e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 -8.37762e+01 1.93719e-04 DD step 133824999 load imb.: force 24.2% Step Time Lambda 133825000 2676500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83373e+03 1.19355e+04 2.15416e+01 6.72741e+01 -8.88853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40947e+04 -1.49176e+04 -1.23040e+05 3.07328e+04 -9.23068e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 5.84881e+01 1.99860e-04 DD step 133829999 load imb.: force 26.8% Step Time Lambda 133830000 2676600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03352e+03 1.19064e+04 2.12160e+01 5.41451e+01 -8.92871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40451e+04 -1.50010e+04 -1.23318e+05 3.06197e+04 -9.26983e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 1.56172e+01 1.95429e-04 Writing checkpoint, step 133831005 at Sun Apr 5 02:24:02 2015 DD step 133834999 load imb.: force 21.8% Step Time Lambda 133835000 2676700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07339e+03 1.17538e+04 1.99333e+01 7.52492e+01 -8.90285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37772e+04 -1.50021e+04 -1.22885e+05 3.09933e+04 -9.18921e+04 Temperature Pressure (bar) Constr. rmsd 3.03552e+02 -4.03381e+01 2.18264e-04 DD step 133839999 load imb.: force 25.5% Step Time Lambda 133840000 2676800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05268e+03 1.18517e+04 1.55286e+01 5.78801e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37974e+04 -1.50585e+04 -1.23044e+05 3.06744e+04 -9.23698e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 -1.40888e+01 1.97747e-04 DD step 133844999 load imb.: force 27.9% Step Time Lambda 133845000 2676900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95292e+03 1.16253e+04 3.11351e+01 5.90855e+01 -8.84340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40132e+04 -1.49244e+04 -1.22703e+05 3.05255e+04 -9.21776e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 4.77721e+01 2.00256e-04 DD step 133849999 load imb.: force 23.9% Step Time Lambda 133850000 2677000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10910e+03 1.18087e+04 2.06508e+01 6.03642e+01 -8.94257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40482e+04 -1.50598e+04 -1.23535e+05 3.04353e+04 -9.30996e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -8.46169e+01 1.94951e-04 DD step 133854999 load imb.: force 23.1% Step Time Lambda 133855000 2677100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02849e+03 1.20748e+04 2.84286e+01 5.37488e+01 -8.89988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38534e+04 -1.51540e+04 -1.22821e+05 3.04358e+04 -9.23849e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -1.80838e+01 1.99489e-04 DD step 133859999 load imb.: force 23.7% Step Time Lambda 133860000 2677200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97789e+03 1.17745e+04 8.61262e+00 7.17428e+01 -8.97412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35888e+04 -1.48711e+04 -1.23368e+05 3.05008e+04 -9.28676e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 -2.42853e+01 1.95753e-04 DD step 133864999 load imb.: force 23.4% Step Time Lambda 133865000 2677300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16745e+03 1.20684e+04 6.44821e+00 6.59961e+01 -8.91829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44547e+04 -1.52157e+04 -1.23545e+05 3.04295e+04 -9.31155e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 -7.66718e+01 1.98627e-04 DD step 133869999 load imb.: force 22.7% Step Time Lambda 133870000 2677400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15830e+03 1.19157e+04 3.32028e+01 5.92194e+01 -8.87289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39986e+04 -1.51755e+04 -1.22736e+05 3.09549e+04 -9.17816e+04 Temperature Pressure (bar) Constr. rmsd 3.03175e+02 -3.23267e+01 1.98959e-04 DD step 133874999 load imb.: force 24.4% Step Time Lambda 133875000 2677500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99898e+03 1.18448e+04 1.49828e+01 7.72375e+01 -8.89208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41126e+04 -1.50039e+04 -1.23101e+05 3.09898e+04 -9.21116e+04 Temperature Pressure (bar) Constr. rmsd 3.03517e+02 1.77152e+01 1.99370e-04 DD step 133879999 load imb.: force 24.2% Step Time Lambda 133880000 2677600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92906e+03 1.19470e+04 2.44734e+01 4.91674e+01 -8.95302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39165e+04 -1.48911e+04 -1.23388e+05 3.08640e+04 -9.25242e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 -5.06724e+01 1.98426e-04 DD step 133884999 load imb.: force 23.5% Step Time Lambda 133885000 2677700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11534e+03 1.19782e+04 2.12827e+01 5.87154e+01 -8.90454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46100e+04 -1.52243e+04 -1.23706e+05 3.06241e+04 -9.30820e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 -3.05290e+01 1.88726e-04 DD step 133889999 load imb.: force 24.7% Step Time Lambda 133890000 2677800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99371e+03 1.18243e+04 2.71694e+01 6.36679e+01 -8.94086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37898e+04 -1.49848e+04 -1.23274e+05 3.07598e+04 -9.25146e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -2.58619e+01 1.93775e-04 DD step 133894999 load imb.: force 20.1% Step Time Lambda 133895000 2677900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10343e+03 1.20196e+04 2.01259e+01 6.27356e+01 -8.88172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40409e+04 -1.50079e+04 -1.22660e+05 3.08098e+04 -9.18503e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 1.09666e+01 2.02996e-04 DD step 133899999 load imb.: force 21.8% Step Time Lambda 133900000 2678000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94975e+03 1.14103e+04 1.00734e+01 7.18301e+01 -8.95959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32007e+04 -1.48685e+04 -1.23223e+05 3.08626e+04 -9.23606e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 3.50664e+01 2.02638e-04 DD step 133904999 load imb.: force 25.8% Step Time Lambda 133905000 2678100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02679e+03 1.19147e+04 1.63485e+01 5.59639e+01 -8.92252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39222e+04 -1.50799e+04 -1.23213e+05 3.07862e+04 -9.24273e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 -3.48169e+01 1.93133e-04 DD step 133909999 load imb.: force 20.5% Step Time Lambda 133910000 2678200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84115e+03 1.17147e+04 2.18613e+01 4.86799e+01 -8.90355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38284e+04 -1.48474e+04 -1.23085e+05 3.05215e+04 -9.25634e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 3.82066e+01 1.95794e-04 DD step 133914999 load imb.: force 23.0% Step Time Lambda 133915000 2678300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85742e+03 1.19410e+04 1.66510e+01 5.38899e+01 -8.92019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39764e+04 -1.49728e+04 -1.23282e+05 3.05879e+04 -9.26942e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 -5.66906e+01 1.84928e-04 DD step 133919999 load imb.: force 22.9% Step Time Lambda 133920000 2678400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95199e+03 1.19867e+04 1.01243e+01 5.24972e+01 -8.89708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39739e+04 -1.50790e+04 -1.23022e+05 3.08366e+04 -9.21857e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 6.97051e+00 2.11323e-04 DD step 133924999 load imb.: force 22.9% Step Time Lambda 133925000 2678500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12094e+03 1.19305e+04 1.60903e+01 5.29055e+01 -8.91020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44036e+04 -1.51005e+04 -1.23486e+05 3.06597e+04 -9.28260e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 2.83863e+01 1.92383e-04 DD step 133929999 load imb.: force 24.6% Step Time Lambda 133930000 2678600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07407e+03 1.17099e+04 1.67874e+01 5.45425e+01 -8.95401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40711e+04 -1.50434e+04 -1.23799e+05 3.02553e+04 -9.35439e+04 Temperature Pressure (bar) Constr. rmsd 2.96324e+02 2.93337e+01 1.87275e-04 DD step 133934999 load imb.: force 26.4% Step Time Lambda 133935000 2678700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92477e+03 1.17214e+04 1.28383e+01 5.23026e+01 -8.89939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35759e+04 -1.49204e+04 -1.22779e+05 3.03539e+04 -9.24250e+04 Temperature Pressure (bar) Constr. rmsd 2.97290e+02 2.60683e+01 1.97672e-04 DD step 133939999 load imb.: force 27.3% Step Time Lambda 133940000 2678800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99081e+03 1.17718e+04 3.08863e+01 4.62589e+01 -8.88315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38030e+04 -1.48743e+04 -1.22669e+05 3.07327e+04 -9.19363e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 2.32147e+01 1.96582e-04 DD step 133944999 load imb.: force 24.4% Step Time Lambda 133945000 2678900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22422e+03 1.19383e+04 9.54458e+00 7.68158e+01 -8.95487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32399e+04 -1.51799e+04 -1.22720e+05 3.03429e+04 -9.23767e+04 Temperature Pressure (bar) Constr. rmsd 2.97182e+02 -5.33388e+01 2.05859e-04 DD step 133949999 load imb.: force 30.6% Step Time Lambda 133950000 2679000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10567e+03 1.16529e+04 2.80584e+01 6.01359e+01 -8.88715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34020e+04 -1.48888e+04 -1.22315e+05 3.08746e+04 -9.14408e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 3.89441e+01 2.12313e-04 DD step 133954999 load imb.: force 23.8% Step Time Lambda 133955000 2679100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79362e+03 1.19675e+04 1.35272e+01 7.52349e+01 -8.93728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39609e+04 -1.50431e+04 -1.23527e+05 3.05925e+04 -9.29345e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 -5.92847e+01 1.91145e-04 DD step 133959999 load imb.: force 23.6% Step Time Lambda 133960000 2679200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12241e+03 1.18544e+04 1.44637e+01 6.13896e+01 -8.89119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41725e+04 -1.51194e+04 -1.23151e+05 3.07784e+04 -9.23727e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 7.21380e+00 1.91474e-04 DD step 133964999 load imb.: force 21.9% Step Time Lambda 133965000 2679300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92314e+03 1.18551e+04 2.26325e+01 5.44443e+01 -8.90838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.50015e+04 -1.23022e+05 3.06983e+04 -9.23240e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 6.18650e+01 2.00293e-04 DD step 133969999 load imb.: force 23.7% Step Time Lambda 133970000 2679400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77523e+03 1.19386e+04 2.51978e+01 7.39553e+01 -8.87916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.49547e+04 -1.22781e+05 3.01894e+04 -9.25912e+04 Temperature Pressure (bar) Constr. rmsd 2.95678e+02 -2.58903e+01 1.96223e-04 DD step 133974999 load imb.: force 24.8% Step Time Lambda 133975000 2679500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98953e+03 1.17831e+04 1.05255e+01 8.46917e+01 -8.88689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36882e+04 -1.49163e+04 -1.22606e+05 3.10272e+04 -9.15784e+04 Temperature Pressure (bar) Constr. rmsd 3.03884e+02 -6.42618e+01 2.02274e-04 DD step 133979999 load imb.: force 27.3% Step Time Lambda 133980000 2679600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16003e+03 1.20888e+04 1.48380e+01 6.90496e+01 -9.01844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38544e+04 -1.50401e+04 -1.23746e+05 3.01652e+04 -9.35809e+04 Temperature Pressure (bar) Constr. rmsd 2.95442e+02 -8.57489e+01 1.84768e-04 DD step 133984999 load imb.: force 22.3% Step Time Lambda 133985000 2679700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02085e+03 1.21447e+04 1.63472e+01 4.73198e+01 -8.88746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43351e+04 -1.51776e+04 -1.23158e+05 3.07309e+04 -9.24272e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 1.05900e+01 1.93142e-04 DD step 133989999 load imb.: force 22.8% Step Time Lambda 133990000 2679800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02903e+03 1.16789e+04 1.37665e+01 6.41486e+01 -8.94344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42117e+04 -1.50187e+04 -1.23879e+05 3.07285e+04 -9.31505e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 -4.59962e+01 1.95841e-04 DD step 133994999 load imb.: force 24.8% Step Time Lambda 133995000 2679900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07668e+03 1.20727e+04 2.11558e+01 6.57033e+01 -8.88399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45061e+04 -1.51477e+04 -1.23257e+05 3.07610e+04 -9.24965e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 6.81014e+01 1.86619e-04 DD step 133999999 load imb.: force 23.1% Step Time Lambda 134000000 2680000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81601e+03 1.17986e+04 1.53580e+01 5.36653e+01 -8.88417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35153e+04 -1.49610e+04 -1.22634e+05 3.09353e+04 -9.16991e+04 Temperature Pressure (bar) Constr. rmsd 3.02984e+02 6.11791e+01 1.98712e-04 DD step 134004999 load imb.: force 24.0% Step Time Lambda 134005000 2680100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02606e+03 1.19184e+04 1.38750e+01 5.99654e+01 -8.89015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37463e+04 -1.49243e+04 -1.22554e+05 3.05887e+04 -9.19651e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -2.44470e+01 1.91015e-04 DD step 134009999 load imb.: force 26.5% Step Time Lambda 134010000 2680200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07493e+03 1.20285e+04 1.54974e+01 5.73866e+01 -8.96755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40119e+04 -1.51506e+04 -1.23662e+05 3.06945e+04 -9.29672e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 -1.61165e+01 1.99441e-04 DD step 134014999 load imb.: force 23.3% Step Time Lambda 134015000 2680300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94208e+03 1.18795e+04 1.89150e+01 7.85483e+01 -8.92297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44857e+04 -1.51038e+04 -1.23900e+05 3.07538e+04 -9.31464e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 -3.77039e+01 1.99230e-04 DD step 134019999 load imb.: force 24.6% Step Time Lambda 134020000 2680400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00114e+03 1.20514e+04 3.50357e+01 5.29793e+01 -8.88690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41305e+04 -1.50328e+04 -1.22892e+05 3.08321e+04 -9.20596e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 6.72307e+01 1.96899e-04 DD step 134024999 load imb.: force 22.7% Step Time Lambda 134025000 2680500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95558e+03 1.20173e+04 1.76337e+01 4.96083e+01 -8.93470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38908e+04 -1.50539e+04 -1.23252e+05 3.07706e+04 -9.24810e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -1.06977e+01 1.93801e-04 DD step 134029999 load imb.: force 27.9% Step Time Lambda 134030000 2680600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06403e+03 1.21237e+04 1.32259e+01 5.34983e+01 -8.92296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44598e+04 -1.51018e+04 -1.23537e+05 3.10278e+04 -9.25090e+04 Temperature Pressure (bar) Constr. rmsd 3.03889e+02 -8.90892e+00 2.13887e-04 DD step 134034999 load imb.: force 26.6% Step Time Lambda 134035000 2680700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18752e+03 1.19289e+04 8.83232e+00 6.55242e+01 -8.93438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.49432e+04 -1.23102e+05 3.02700e+04 -9.28323e+04 Temperature Pressure (bar) Constr. rmsd 2.96467e+02 -6.18054e+01 1.89782e-04 DD step 134039999 load imb.: force 24.6% Step Time Lambda 134040000 2680800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05469e+03 1.21770e+04 1.00554e+01 4.96759e+01 -8.90309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.51139e+04 -1.23668e+05 3.04261e+04 -9.32416e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 -6.94640e+01 1.95297e-04 DD step 134044999 load imb.: force 25.2% Step Time Lambda 134045000 2680900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89898e+03 1.20510e+04 2.67340e+01 7.23880e+01 -8.96273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.50929e+04 -1.23676e+05 3.00951e+04 -9.35808e+04 Temperature Pressure (bar) Constr. rmsd 2.94755e+02 -9.27897e+01 1.92385e-04 DD step 134049999 load imb.: force 25.7% Step Time Lambda 134050000 2681000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15823e+03 1.21123e+04 2.62501e+01 6.19432e+01 -8.97345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42116e+04 -1.51590e+04 -1.23746e+05 3.04672e+04 -9.32792e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -4.67159e+01 2.08963e-04 DD step 134054999 load imb.: force 21.3% Step Time Lambda 134055000 2681100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94947e+03 1.20303e+04 9.76260e+00 5.23612e+01 -8.88916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46933e+04 -1.50337e+04 -1.23577e+05 3.08260e+04 -9.27507e+04 Temperature Pressure (bar) Constr. rmsd 3.01913e+02 -2.47106e+01 1.93411e-04 DD step 134059999 load imb.: force 26.4% Step Time Lambda 134060000 2681200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18615e+03 1.18341e+04 1.85620e+01 6.66883e+01 -8.93283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46606e+04 -1.51884e+04 -1.24072e+05 3.12285e+04 -9.28433e+04 Temperature Pressure (bar) Constr. rmsd 3.05856e+02 -7.83344e+01 1.94666e-04 DD step 134064999 load imb.: force 26.0% Step Time Lambda 134065000 2681300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89713e+03 1.18908e+04 2.88399e+01 7.62049e+01 -8.88339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39164e+04 -1.50831e+04 -1.22940e+05 3.05140e+04 -9.24264e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 1.80350e+01 2.00164e-04 DD step 134069999 load imb.: force 22.7% Step Time Lambda 134070000 2681400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14649e+03 1.18776e+04 2.38447e+01 6.39165e+01 -8.85851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32982e+04 -1.50658e+04 -1.21837e+05 3.07681e+04 -9.10691e+04 Temperature Pressure (bar) Constr. rmsd 3.01346e+02 -1.02244e+02 2.06570e-04 DD step 134074999 load imb.: force 21.8% Step Time Lambda 134075000 2681500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21836e+03 1.19629e+04 9.97737e+00 4.45418e+01 -8.87020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34864e+04 -1.51379e+04 -1.22090e+05 3.02238e+04 -9.18667e+04 Temperature Pressure (bar) Constr. rmsd 2.96015e+02 -4.22677e+00 1.91371e-04 DD step 134079999 load imb.: force 25.9% Step Time Lambda 134080000 2681600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08276e+03 1.18838e+04 3.07040e+01 6.33787e+01 -8.90040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37271e+04 -1.50957e+04 -1.22766e+05 3.04278e+04 -9.23384e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 3.62139e+01 1.85125e-04 DD step 134084999 load imb.: force 23.3% Step Time Lambda 134085000 2681700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01181e+03 1.19499e+04 4.49947e+01 6.35252e+01 -8.88511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40908e+04 -1.50312e+04 -1.22903e+05 3.03637e+04 -9.25391e+04 Temperature Pressure (bar) Constr. rmsd 2.97386e+02 -1.30125e+01 1.85334e-04 DD step 134089999 load imb.: force 22.2% Step Time Lambda 134090000 2681800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07613e+03 1.19753e+04 1.79808e+01 5.10891e+01 -8.87474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39423e+04 -1.50276e+04 -1.22597e+05 3.06418e+04 -9.19549e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -6.78682e+01 2.03924e-04 DD step 134094999 load imb.: force 25.7% Step Time Lambda 134095000 2681900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93905e+03 1.18330e+04 1.88306e+01 5.44470e+01 -8.88719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40266e+04 -1.49435e+04 -1.22997e+05 3.06240e+04 -9.23727e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -5.30641e+01 1.99590e-04 DD step 134099999 load imb.: force 20.2% Step Time Lambda 134100000 2682000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99259e+03 1.18093e+04 1.53880e+01 6.47659e+01 -8.92943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37914e+04 -1.48995e+04 -1.23103e+05 3.07842e+04 -9.23189e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 8.65240e+01 2.02757e-04 DD step 134104999 load imb.: force 25.5% Step Time Lambda 134105000 2682100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97784e+03 1.18644e+04 1.27431e+01 6.59955e+01 -8.93437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40358e+04 -1.49826e+04 -1.23441e+05 3.08266e+04 -9.26145e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 -1.06747e+01 2.04845e-04 DD step 134109999 load imb.: force 26.8% Step Time Lambda 134110000 2682200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12124e+03 1.20177e+04 1.71994e+01 5.56927e+01 -8.90228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36489e+04 -1.49906e+04 -1.22451e+05 3.07559e+04 -9.16946e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 -1.01142e+02 1.94302e-04 DD step 134114999 load imb.: force 25.4% Step Time Lambda 134115000 2682300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06627e+03 1.17708e+04 1.10333e+01 8.34189e+01 -8.95872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36508e+04 -1.49335e+04 -1.23240e+05 3.05241e+04 -9.27160e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 -3.13911e+01 1.92496e-04 DD step 134119999 load imb.: force 23.0% Step Time Lambda 134120000 2682400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89085e+03 1.17379e+04 3.60696e+01 6.59920e+01 -8.94092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36447e+04 -1.49888e+04 -1.23312e+05 3.09293e+04 -9.23826e+04 Temperature Pressure (bar) Constr. rmsd 3.02925e+02 1.21503e+02 1.88817e-04 DD step 134124999 load imb.: force 24.8% Step Time Lambda 134125000 2682500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04809e+03 1.20923e+04 1.59292e+01 5.38460e+01 -8.95883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39364e+04 -1.50480e+04 -1.23363e+05 3.05911e+04 -9.27715e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 -7.73647e+01 1.96194e-04 DD step 134129999 load imb.: force 27.0% Step Time Lambda 134130000 2682600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25526e+03 1.20191e+04 1.94002e+01 5.03540e+01 -8.89177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48206e+04 -1.51953e+04 -1.23589e+05 3.04231e+04 -9.31664e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 5.97941e+01 2.17817e-04 DD step 134134999 load imb.: force 24.5% Step Time Lambda 134135000 2682700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06486e+03 1.20350e+04 1.47267e+01 5.06562e+01 -8.94249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41769e+04 -1.50623e+04 -1.23499e+05 3.03479e+04 -9.31508e+04 Temperature Pressure (bar) Constr. rmsd 2.97231e+02 -4.17457e+01 2.01834e-04 DD step 134139999 load imb.: force 24.4% Step Time Lambda 134140000 2682800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00957e+03 1.19987e+04 2.25429e+01 3.65190e+01 -8.91238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41934e+04 -1.51733e+04 -1.23423e+05 2.97613e+04 -9.36619e+04 Temperature Pressure (bar) Constr. rmsd 2.91485e+02 -2.29698e+01 1.86971e-04 DD step 134144999 load imb.: force 21.8% Step Time Lambda 134145000 2682900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20665e+03 1.17441e+04 2.78520e+01 3.57123e+01 -8.96407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38100e+04 -1.50439e+04 -1.23480e+05 3.06426e+04 -9.28376e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 2.13673e+01 1.92291e-04 DD step 134149999 load imb.: force 25.1% Step Time Lambda 134150000 2683000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08621e+03 1.19427e+04 1.63105e+01 4.80670e+01 -8.94197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40656e+04 -1.51637e+04 -1.23556e+05 3.06410e+04 -9.29148e+04 Temperature Pressure (bar) Constr. rmsd 3.00101e+02 9.68664e+01 1.92034e-04 DD step 134154999 load imb.: force 23.6% Step Time Lambda 134155000 2683100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07752e+03 1.16918e+04 1.63218e+01 4.75333e+01 -8.89609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36962e+04 -1.49403e+04 -1.22764e+05 3.04830e+04 -9.22812e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 3.34130e+01 2.06221e-04 DD step 134159999 load imb.: force 22.4% Step Time Lambda 134160000 2683200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11075e+03 1.18311e+04 1.87447e+01 6.22651e+01 -8.92420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37447e+04 -1.50655e+04 -1.23029e+05 3.06467e+04 -9.23826e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 2.29868e+01 1.92665e-04 DD step 134164999 load imb.: force 27.5% Step Time Lambda 134165000 2683300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14994e+03 1.17772e+04 2.50324e+01 4.97070e+01 -8.94712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40234e+04 -1.51559e+04 -1.23649e+05 3.05437e+04 -9.31049e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 1.58528e+01 1.90990e-04 DD step 134169999 load imb.: force 24.5% Step Time Lambda 134170000 2683400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80606e+03 1.19353e+04 2.82921e+01 7.10712e+01 -8.97892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39057e+04 -1.48492e+04 -1.23703e+05 3.09079e+04 -9.27956e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 -2.67342e+01 2.12087e-04 DD step 134174999 load imb.: force 24.7% Step Time Lambda 134175000 2683500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23817e+03 1.19513e+04 9.48683e+00 6.25710e+01 -8.89743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.51601e+04 -1.23647e+05 3.06538e+04 -9.29935e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 6.74183e+01 1.98762e-04 DD step 134179999 load imb.: force 27.1% Step Time Lambda 134180000 2683600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09151e+03 1.19062e+04 3.02117e+01 4.08914e+01 -8.92821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39512e+04 -1.51338e+04 -1.23298e+05 3.13855e+04 -9.19128e+04 Temperature Pressure (bar) Constr. rmsd 3.07393e+02 -3.36700e+01 1.92026e-04 DD step 134184999 load imb.: force 22.3% Step Time Lambda 134185000 2683700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79884e+03 1.19320e+04 1.05961e+01 5.19133e+01 -8.90817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37939e+04 -1.49016e+04 -1.22984e+05 3.06340e+04 -9.23498e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -2.89446e+01 1.93020e-04 DD step 134189999 load imb.: force 23.9% Step Time Lambda 134190000 2683800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97075e+03 1.16967e+04 1.62663e+01 6.26827e+01 -8.88272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.49346e+04 -1.23432e+05 3.07148e+04 -9.27170e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 4.85669e+01 2.02577e-04 DD step 134194999 load imb.: force 22.3% Step Time Lambda 134195000 2683900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11802e+03 1.20046e+04 2.16964e+01 7.20852e+01 -8.89976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45404e+04 -1.51551e+04 -1.23477e+05 3.01449e+04 -9.33318e+04 Temperature Pressure (bar) Constr. rmsd 2.95243e+02 -3.73916e+01 2.01604e-04 DD step 134199999 load imb.: force 25.3% Step Time Lambda 134200000 2684000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12247e+03 1.19327e+04 3.21228e+01 5.10048e+01 -8.92599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40457e+04 -1.51631e+04 -1.23330e+05 3.01617e+04 -9.31688e+04 Temperature Pressure (bar) Constr. rmsd 2.95407e+02 2.60763e-01 1.95566e-04 DD step 134204999 load imb.: force 20.1% Step Time Lambda 134205000 2684100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15168e+03 1.18215e+04 1.67221e+01 5.68755e+01 -8.90124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43233e+04 -1.51361e+04 -1.23425e+05 3.05205e+04 -9.29045e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 5.39461e+01 1.94703e-04 DD step 134209999 load imb.: force 22.1% Step Time Lambda 134210000 2684200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22257e+03 1.20023e+04 1.00710e+01 5.80425e+01 -8.91380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44094e+04 -1.51441e+04 -1.23398e+05 3.02247e+04 -9.31738e+04 Temperature Pressure (bar) Constr. rmsd 2.96024e+02 4.89623e+01 1.88648e-04 DD step 134214999 load imb.: force 23.9% Step Time Lambda 134215000 2684300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01968e+03 1.18102e+04 1.36254e+01 5.20514e+01 -8.92015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39314e+04 -1.50541e+04 -1.23292e+05 3.07464e+04 -9.25451e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 7.97681e+01 1.99604e-04 DD step 134219999 load imb.: force 21.4% Step Time Lambda 134220000 2684400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25706e+03 1.17655e+04 2.27519e+01 7.58066e+01 -8.95440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37181e+04 -1.50594e+04 -1.23200e+05 3.07797e+04 -9.24207e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 3.51872e+00 1.85017e-04 DD step 134224999 load imb.: force 27.0% Step Time Lambda 134225000 2684500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88933e+03 1.18798e+04 1.34460e+01 8.32708e+01 -8.90662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37487e+04 -1.49274e+04 -1.22876e+05 3.05086e+04 -9.23678e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 3.89325e+01 1.99523e-04 DD step 134229999 load imb.: force 22.6% Step Time Lambda 134230000 2684600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07049e+03 1.20137e+04 1.31256e+01 3.92970e+01 -9.00026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42850e+04 -1.49658e+04 -1.24117e+05 3.08325e+04 -9.32842e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 -7.99151e+00 2.00076e-04 DD step 134234999 load imb.: force 22.3% Step Time Lambda 134235000 2684700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93035e+03 1.16501e+04 1.58735e+01 7.56634e+01 -8.94361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37476e+04 -1.48878e+04 -1.23400e+05 3.05027e+04 -9.28968e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 1.06522e+01 1.85154e-04 DD step 134239999 load imb.: force 20.6% Step Time Lambda 134240000 2684800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08634e+03 1.19346e+04 1.13052e+01 6.00434e+01 -8.92097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41007e+04 -1.50665e+04 -1.23285e+05 3.07266e+04 -9.25581e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 9.75608e+01 2.00405e-04 DD step 134244999 load imb.: force 25.6% Step Time Lambda 134245000 2684900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03658e+03 1.16476e+04 1.20082e+01 5.99709e+01 -8.97705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41005e+04 -1.49886e+04 -1.24104e+05 3.08874e+04 -9.32161e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 6.37296e+01 1.89963e-04 DD step 134249999 load imb.: force 22.5% Step Time Lambda 134250000 2685000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12210e+03 1.19145e+04 1.22265e+01 4.19746e+01 -8.95856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37797e+04 -1.51089e+04 -1.23383e+05 3.11202e+04 -9.22632e+04 Temperature Pressure (bar) Constr. rmsd 3.04795e+02 8.74426e+00 2.04580e-04 DD step 134254999 load imb.: force 24.0% Step Time Lambda 134255000 2685100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21528e+03 1.19216e+04 2.19304e+01 4.40107e+01 -8.90080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40766e+04 -1.51550e+04 -1.23037e+05 3.06821e+04 -9.23546e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 -2.80356e+00 1.89947e-04 DD step 134259999 load imb.: force 29.1% Step Time Lambda 134260000 2685200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21574e+03 1.20946e+04 1.11605e+01 5.09415e+01 -8.93546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38925e+04 -1.50811e+04 -1.22956e+05 3.03866e+04 -9.25692e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 7.60109e-01 1.93210e-04 DD step 134264999 load imb.: force 22.6% Step Time Lambda 134265000 2685300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12750e+03 1.18848e+04 4.13903e+00 4.70630e+01 -8.94814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.51359e+04 -1.23632e+05 3.04529e+04 -9.31788e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -3.59526e+01 2.04696e-04 DD step 134269999 load imb.: force 24.8% Step Time Lambda 134270000 2685400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27595e+03 1.16691e+04 1.37103e+01 5.81920e+01 -8.94037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42214e+04 -1.51147e+04 -1.23723e+05 3.06260e+04 -9.30968e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 2.72833e+01 2.03368e-04 DD step 134274999 load imb.: force 25.4% Step Time Lambda 134275000 2685500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89502e+03 1.20696e+04 8.21887e+00 8.80601e+01 -8.91146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45475e+04 -1.50090e+04 -1.23610e+05 3.09581e+04 -9.26521e+04 Temperature Pressure (bar) Constr. rmsd 3.03207e+02 7.36467e+01 1.93737e-04 DD step 134279999 load imb.: force 20.6% Step Time Lambda 134280000 2685600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00990e+03 1.18401e+04 3.46017e+01 6.31281e+01 -8.88598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37292e+04 -1.50455e+04 -1.22687e+05 3.03837e+04 -9.23031e+04 Temperature Pressure (bar) Constr. rmsd 2.97581e+02 8.60553e+01 1.96732e-04 DD step 134284999 load imb.: force 23.2% Step Time Lambda 134285000 2685700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05281e+03 1.18094e+04 2.69971e+01 5.11970e+01 -8.90492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43973e+04 -1.50002e+04 -1.23506e+05 3.11520e+04 -9.23543e+04 Temperature Pressure (bar) Constr. rmsd 3.05106e+02 9.57129e+01 2.02051e-04 DD step 134289999 load imb.: force 24.8% Step Time Lambda 134290000 2685800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97328e+03 1.20373e+04 1.70934e+01 4.73489e+01 -8.88080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45160e+04 -1.50112e+04 -1.23260e+05 3.09632e+04 -9.22968e+04 Temperature Pressure (bar) Constr. rmsd 3.03257e+02 1.91075e+00 2.03587e-04 Writing checkpoint, step 134294415 at Sun Apr 5 02:39:02 2015 DD step 134294999 load imb.: force 24.0% Step Time Lambda 134295000 2685900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99356e+03 1.19141e+04 6.19709e+00 5.10421e+01 -8.91853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33050e+04 -1.50150e+04 -1.22540e+05 3.04971e+04 -9.20433e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 -9.83974e+00 1.93603e-04 DD step 134299999 load imb.: force 21.9% Step Time Lambda 134300000 2686000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02857e+03 1.19876e+04 1.26358e+01 4.62584e+01 -8.91650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37325e+04 -1.50595e+04 -1.22882e+05 3.01363e+04 -9.27458e+04 Temperature Pressure (bar) Constr. rmsd 2.95158e+02 -3.56046e-01 1.92367e-04 DD step 134304999 load imb.: force 23.1% Step Time Lambda 134305000 2686100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12337e+03 1.17945e+04 1.93517e+01 5.33619e+01 -8.92979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36706e+04 -1.48943e+04 -1.22872e+05 3.07700e+04 -9.21023e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -3.55968e+01 1.98659e-04 DD step 134309999 load imb.: force 21.2% Step Time Lambda 134310000 2686200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87557e+03 1.18461e+04 1.22375e+01 5.09716e+01 -8.85111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41638e+04 -1.50241e+04 -1.22914e+05 3.03788e+04 -9.25354e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 1.65774e+00 1.92251e-04 DD step 134314999 load imb.: force 21.5% Step Time Lambda 134315000 2686300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27178e+03 1.19909e+04 2.35803e+01 5.84368e+01 -8.97235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38545e+04 -1.49470e+04 -1.23180e+05 3.02508e+04 -9.29296e+04 Temperature Pressure (bar) Constr. rmsd 2.96280e+02 4.61349e+01 2.02087e-04 DD step 134319999 load imb.: force 23.7% Step Time Lambda 134320000 2686400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08745e+03 1.18874e+04 3.56149e+01 7.19359e+01 -8.90011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.49451e+04 -1.23053e+05 3.04232e+04 -9.26298e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 1.34049e+01 1.96451e-04 DD step 134324999 load imb.: force 22.5% Step Time Lambda 134325000 2686500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00365e+03 1.18138e+04 1.38707e+01 7.31558e+01 -8.94582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35094e+04 -1.49922e+04 -1.23055e+05 3.08267e+04 -9.22287e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 1.50385e+01 1.89438e-04 DD step 134329999 load imb.: force 22.2% Step Time Lambda 134330000 2686600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17405e+03 1.18305e+04 1.86167e+01 5.76778e+01 -8.97539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37104e+04 -1.49726e+04 -1.23356e+05 3.06463e+04 -9.27098e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 2.14620e+01 1.97541e-04 DD step 134334999 load imb.: force 23.1% Step Time Lambda 134335000 2686700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14327e+03 1.21286e+04 1.53101e+01 5.50208e+01 -8.92171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38558e+04 -1.51833e+04 -1.22914e+05 3.03052e+04 -9.26088e+04 Temperature Pressure (bar) Constr. rmsd 2.96812e+02 -5.93134e+01 2.03336e-04 DD step 134339999 load imb.: force 21.6% Step Time Lambda 134340000 2686800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14686e+03 1.21653e+04 9.87483e+00 4.76577e+01 -8.85795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40288e+04 -1.50561e+04 -1.22295e+05 3.08212e+04 -9.14735e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 -3.26385e+01 1.90878e-04 DD step 134344999 load imb.: force 23.6% Step Time Lambda 134345000 2686900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92989e+03 1.20404e+04 2.30626e+01 4.69489e+01 -8.93739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41726e+04 -1.49968e+04 -1.23503e+05 3.06817e+04 -9.28213e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 -4.58064e+01 1.95570e-04 DD step 134349999 load imb.: force 20.8% Step Time Lambda 134350000 2687000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00576e+03 1.20358e+04 2.44103e+01 5.69605e+01 -8.91304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42156e+04 -1.51758e+04 -1.23399e+05 3.02897e+04 -9.31092e+04 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 -3.45038e+01 1.93012e-04 DD step 134354999 load imb.: force 27.5% Step Time Lambda 134355000 2687100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18258e+03 1.17509e+04 1.36863e+01 5.78499e+01 -8.96630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36080e+04 -1.49790e+04 -1.23245e+05 3.09326e+04 -9.23123e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 4.49261e+01 1.92918e-04 DD step 134359999 load imb.: force 22.5% Step Time Lambda 134360000 2687200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96341e+03 1.18240e+04 1.29424e+01 5.14098e+01 -8.89270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43570e+04 -1.48969e+04 -1.23329e+05 3.04172e+04 -9.29119e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 1.44399e+01 1.99451e-04 DD step 134364999 load imb.: force 24.2% Step Time Lambda 134365000 2687300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95756e+03 1.19862e+04 1.68455e+01 5.62797e+01 -8.93271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47262e+04 -1.50928e+04 -1.24129e+05 3.06248e+04 -9.35045e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 -3.67443e+01 1.97569e-04 DD step 134369999 load imb.: force 21.9% Step Time Lambda 134370000 2687400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14741e+03 1.16662e+04 2.28884e+01 6.55683e+01 -8.94359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32488e+04 -1.50110e+04 -1.22794e+05 3.09086e+04 -9.18850e+04 Temperature Pressure (bar) Constr. rmsd 3.02722e+02 -3.16360e-01 2.01636e-04 DD step 134374999 load imb.: force 22.9% Step Time Lambda 134375000 2687500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01283e+03 1.20960e+04 2.31275e+01 5.31663e+01 -8.94460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41513e+04 -1.50657e+04 -1.23478e+05 3.09095e+04 -9.25684e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 -9.30414e+01 1.99829e-04 DD step 134379999 load imb.: force 24.5% Step Time Lambda 134380000 2687600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12673e+03 1.18040e+04 1.72443e+01 4.81302e+01 -8.90253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39529e+04 -1.50863e+04 -1.23068e+05 3.08742e+04 -9.21942e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 1.01187e+02 1.99154e-04 DD step 134384999 load imb.: force 22.4% Step Time Lambda 134385000 2687700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92944e+03 1.17733e+04 1.66622e+01 8.01849e+01 -8.89449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36006e+04 -1.48734e+04 -1.22619e+05 3.04792e+04 -9.21400e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 2.36089e+01 2.03182e-04 DD step 134389999 load imb.: force 20.4% Step Time Lambda 134390000 2687800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95516e+03 1.19326e+04 2.49047e+01 5.40827e+01 -8.89742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41980e+04 -1.50027e+04 -1.23208e+05 3.07944e+04 -9.24138e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 1.02342e+02 1.94130e-04 DD step 134394999 load imb.: force 26.1% Step Time Lambda 134395000 2687900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12030e+03 1.17883e+04 2.03222e+01 5.10094e+01 -8.93974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36673e+04 -1.48954e+04 -1.22980e+05 3.08293e+04 -9.21509e+04 Temperature Pressure (bar) Constr. rmsd 3.01945e+02 -1.12412e+01 1.95547e-04 DD step 134399999 load imb.: force 23.9% Step Time Lambda 134400000 2688000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01364e+03 1.19207e+04 1.90750e+01 8.50836e+01 -8.86002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39532e+04 -1.49901e+04 -1.22505e+05 3.09112e+04 -9.15939e+04 Temperature Pressure (bar) Constr. rmsd 3.02748e+02 9.22716e+00 2.10897e-04 DD step 134404999 load imb.: force 25.6% Step Time Lambda 134405000 2688100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11576e+03 1.20073e+04 2.74927e+01 6.92824e+01 -8.92782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38452e+04 -1.50961e+04 -1.23000e+05 3.09246e+04 -9.20751e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 -6.57874e-01 2.07708e-04 DD step 134409999 load imb.: force 22.5% Step Time Lambda 134410000 2688200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23357e+03 1.19476e+04 7.78147e+00 4.15034e+01 -8.92144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44224e+04 -1.51095e+04 -1.23516e+05 2.99463e+04 -9.35695e+04 Temperature Pressure (bar) Constr. rmsd 2.93298e+02 -2.68818e+01 1.82649e-04 DD step 134414999 load imb.: force 23.4% Step Time Lambda 134415000 2688300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14082e+03 1.20289e+04 2.52487e+01 6.05683e+01 -8.91821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41259e+04 -1.51270e+04 -1.23179e+05 3.08485e+04 -9.23308e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 3.81371e+01 2.05404e-04 DD step 134419999 load imb.: force 19.0% Step Time Lambda 134420000 2688400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08601e+03 1.19249e+04 2.10346e+01 5.03864e+01 -8.98594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37828e+04 -1.50862e+04 -1.23646e+05 3.08414e+04 -9.28047e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 -2.38888e+01 2.04550e-04 DD step 134424999 load imb.: force 22.7% Step Time Lambda 134425000 2688500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98738e+03 1.18900e+04 1.44879e+01 5.46181e+01 -8.93992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43011e+04 -1.50050e+04 -1.23759e+05 3.03703e+04 -9.33885e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 -2.61821e+01 1.97089e-04 DD step 134429999 load imb.: force 23.0% Step Time Lambda 134430000 2688600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05848e+03 1.17804e+04 1.39441e+01 6.99687e+01 -8.93605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39400e+04 -1.50080e+04 -1.23386e+05 3.04470e+04 -9.29385e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 2.43270e+01 1.92786e-04 DD step 134434999 load imb.: force 21.1% Step Time Lambda 134435000 2688700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04347e+03 1.19232e+04 1.05938e+01 5.26721e+01 -8.92980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.50587e+04 -1.23325e+05 3.03223e+04 -9.30032e+04 Temperature Pressure (bar) Constr. rmsd 2.96980e+02 9.25319e+01 1.96292e-04 DD step 134439999 load imb.: force 25.4% Step Time Lambda 134440000 2688800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94852e+03 1.19171e+04 9.87732e+00 6.47070e+01 -8.90561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37926e+04 -1.49932e+04 -1.22902e+05 3.10154e+04 -9.18863e+04 Temperature Pressure (bar) Constr. rmsd 3.03768e+02 -4.81237e+01 1.96729e-04 DD step 134444999 load imb.: force 24.9% Step Time Lambda 134445000 2688900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08366e+03 1.17789e+04 1.52941e+01 5.12299e+01 -8.91800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35351e+04 -1.49860e+04 -1.22772e+05 3.09031e+04 -9.18688e+04 Temperature Pressure (bar) Constr. rmsd 3.02668e+02 5.43602e+01 2.06814e-04 DD step 134449999 load imb.: force 22.8% Step Time Lambda 134450000 2689000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16163e+03 1.18460e+04 1.88575e+01 6.69520e+01 -8.92514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36901e+04 -1.49897e+04 -1.22838e+05 3.06056e+04 -9.22321e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 -2.28418e+01 1.91836e-04 DD step 134454999 load imb.: force 23.8% Step Time Lambda 134455000 2689100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13086e+03 1.17888e+04 1.07043e+01 4.16204e+01 -8.91496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36504e+04 -1.49562e+04 -1.22784e+05 3.09224e+04 -9.18618e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 -6.35240e+01 2.00541e-04 DD step 134459999 load imb.: force 26.8% Step Time Lambda 134460000 2689200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08323e+03 1.19958e+04 1.97963e+01 4.74197e+01 -8.90217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43167e+04 -1.51391e+04 -1.23331e+05 3.01416e+04 -9.31897e+04 Temperature Pressure (bar) Constr. rmsd 2.95210e+02 -9.43094e+01 1.88928e-04 DD step 134464999 load imb.: force 25.4% Step Time Lambda 134465000 2689300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94342e+03 1.18865e+04 1.63561e+01 6.86761e+01 -8.88160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43521e+04 -1.49626e+04 -1.23216e+05 3.09139e+04 -9.23019e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 1.42254e+02 2.16574e-04 DD step 134469999 load imb.: force 22.6% Step Time Lambda 134470000 2689400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06022e+03 1.20138e+04 1.35999e+01 5.10639e+01 -8.92799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38851e+04 -1.51942e+04 -1.23220e+05 3.06056e+04 -9.26148e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 6.00358e+01 1.98954e-04 DD step 134474999 load imb.: force 22.1% Step Time Lambda 134475000 2689500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02319e+03 1.19568e+04 1.25813e+01 7.72598e+01 -8.94352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39168e+04 -1.50573e+04 -1.23339e+05 3.07546e+04 -9.25848e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 8.79144e+01 1.95848e-04 DD step 134479999 load imb.: force 23.4% Step Time Lambda 134480000 2689600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94187e+03 1.17196e+04 1.37803e+01 7.07388e+01 -8.89432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35290e+04 -1.49218e+04 -1.22648e+05 3.07227e+04 -9.19254e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 -6.00365e+01 1.94895e-04 DD step 134484999 load imb.: force 24.0% Step Time Lambda 134485000 2689700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92575e+03 1.19165e+04 2.12027e+01 6.36283e+01 -8.91778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35710e+04 -1.48622e+04 -1.22684e+05 3.05869e+04 -9.20971e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 1.96192e+00 1.94517e-04 DD step 134489999 load imb.: force 23.0% Step Time Lambda 134490000 2689800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80182e+03 1.18340e+04 2.43873e+01 4.71604e+01 -8.90154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46901e+04 -1.50339e+04 -1.24032e+05 3.09994e+04 -9.30328e+04 Temperature Pressure (bar) Constr. rmsd 3.03611e+02 -4.22519e+00 2.02233e-04 DD step 134494999 load imb.: force 29.6% Step Time Lambda 134495000 2689900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86214e+03 1.19690e+04 1.46141e+01 4.79158e+01 -8.93452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34542e+04 -1.48474e+04 -1.22753e+05 3.11580e+04 -9.15952e+04 Temperature Pressure (bar) Constr. rmsd 3.05165e+02 -1.74333e+01 2.10153e-04 DD step 134499999 load imb.: force 23.0% Step Time Lambda 134500000 2690000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08911e+03 1.20441e+04 1.13760e+01 6.25267e+01 -8.98216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47310e+04 -1.51467e+04 -1.24492e+05 3.08823e+04 -9.36100e+04 Temperature Pressure (bar) Constr. rmsd 3.02464e+02 4.49550e+01 2.08005e-04 DD step 134504999 load imb.: force 20.3% Step Time Lambda 134505000 2690100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99047e+03 1.19102e+04 2.03348e+01 6.16716e+01 -8.92464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41585e+04 -1.50075e+04 -1.23430e+05 3.01139e+04 -9.33159e+04 Temperature Pressure (bar) Constr. rmsd 2.94939e+02 1.16508e+02 1.80108e-04 DD step 134509999 load imb.: force 24.8% Step Time Lambda 134510000 2690200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90753e+03 1.17615e+04 1.62246e+01 5.69539e+01 -8.91144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35592e+04 -1.50271e+04 -1.22959e+05 3.01337e+04 -9.28248e+04 Temperature Pressure (bar) Constr. rmsd 2.95132e+02 5.44872e+01 1.95551e-04 DD step 134514999 load imb.: force 23.5% Step Time Lambda 134515000 2690300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07642e+03 1.18118e+04 1.86385e+01 3.92921e+01 -8.88097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44276e+04 -1.50058e+04 -1.23297e+05 3.04917e+04 -9.28053e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 6.67207e+01 1.85331e-04 DD step 134519999 load imb.: force 24.5% Step Time Lambda 134520000 2690400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23246e+03 1.19175e+04 2.99447e+01 7.18747e+01 -8.88708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39609e+04 -1.49630e+04 -1.22543e+05 3.07247e+04 -9.18182e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 -4.81735e+01 1.97371e-04 DD step 134524999 load imb.: force 23.0% Step Time Lambda 134525000 2690500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05211e+03 1.20899e+04 2.06498e+01 4.45339e+01 -8.88032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39239e+04 -1.52050e+04 -1.22725e+05 3.10783e+04 -9.16465e+04 Temperature Pressure (bar) Constr. rmsd 3.04385e+02 -2.67112e+01 1.94328e-04 DD step 134529999 load imb.: force 25.0% Step Time Lambda 134530000 2690600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02657e+03 1.19824e+04 2.36439e+01 6.69487e+01 -8.90292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41220e+04 -1.50616e+04 -1.23113e+05 3.01479e+04 -9.29653e+04 Temperature Pressure (bar) Constr. rmsd 2.95271e+02 -2.01832e+01 1.93511e-04 DD step 134534999 load imb.: force 21.7% Step Time Lambda 134535000 2690700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02772e+03 1.17966e+04 1.14864e+01 6.50522e+01 -8.92114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35371e+04 -1.51085e+04 -1.22956e+05 3.03990e+04 -9.25572e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -9.85585e+01 1.95974e-04 DD step 134539999 load imb.: force 25.1% Step Time Lambda 134540000 2690800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29996e+03 1.20788e+04 2.03924e+01 4.29015e+01 -8.90846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47015e+04 -1.50716e+04 -1.23416e+05 3.10916e+04 -9.23242e+04 Temperature Pressure (bar) Constr. rmsd 3.04515e+02 9.26892e+01 2.16010e-04 DD step 134544999 load imb.: force 20.6% Step Time Lambda 134545000 2690900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96110e+03 1.19119e+04 1.24633e+01 5.93302e+01 -8.99046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37874e+04 -1.51340e+04 -1.23881e+05 3.03427e+04 -9.35385e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 -1.28592e+01 1.92982e-04 DD step 134549999 load imb.: force 22.1% Step Time Lambda 134550000 2691000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89807e+03 1.19679e+04 2.13631e+01 7.21713e+01 -8.95473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40463e+04 -1.50299e+04 -1.23664e+05 3.07787e+04 -9.28853e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -4.97648e+01 1.95697e-04 DD step 134554999 load imb.: force 25.1% Step Time Lambda 134555000 2691100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92862e+03 1.18939e+04 1.29873e+01 6.39961e+01 -8.89252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35944e+04 -1.49160e+04 -1.22536e+05 3.06751e+04 -9.18610e+04 Temperature Pressure (bar) Constr. rmsd 3.00435e+02 5.27108e+01 2.04303e-04 DD step 134559999 load imb.: force 19.6% Step Time Lambda 134560000 2691200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99042e+03 1.19514e+04 1.25379e+01 7.51986e+01 -8.93730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39252e+04 -1.50278e+04 -1.23296e+05 3.04077e+04 -9.28888e+04 Temperature Pressure (bar) Constr. rmsd 2.97816e+02 3.43384e+00 1.85440e-04 DD step 134564999 load imb.: force 22.3% Step Time Lambda 134565000 2691300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86217e+03 1.18363e+04 1.21272e+01 6.06987e+01 -8.91429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39131e+04 -1.48854e+04 -1.23170e+05 3.07451e+04 -9.24251e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -1.12716e+00 1.95111e-04 DD step 134569999 load imb.: force 24.9% Step Time Lambda 134570000 2691400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20215e+03 1.18017e+04 1.30062e+01 4.45645e+01 -8.90215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32580e+04 -1.49873e+04 -1.22205e+05 3.10748e+04 -9.11306e+04 Temperature Pressure (bar) Constr. rmsd 3.04350e+02 7.77829e+01 2.00685e-04 DD step 134574999 load imb.: force 26.4% Step Time Lambda 134575000 2691500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11354e+03 1.20380e+04 1.12957e+01 8.15840e+01 -8.90367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46571e+04 -1.51408e+04 -1.23590e+05 3.06486e+04 -9.29416e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 5.03011e+01 2.12645e-04 DD step 134579999 load imb.: force 22.3% Step Time Lambda 134580000 2691600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92374e+03 1.19671e+04 6.33639e+00 6.20443e+01 -8.92836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31123e+04 -1.49709e+04 -1.22408e+05 3.09434e+04 -9.14641e+04 Temperature Pressure (bar) Constr. rmsd 3.03063e+02 -6.88775e+01 1.97570e-04 DD step 134584999 load imb.: force 27.1% Step Time Lambda 134585000 2691700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85229e+03 1.19556e+04 1.93541e+01 6.82651e+01 -8.95264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37282e+04 -1.50543e+04 -1.23413e+05 3.05105e+04 -9.29028e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 -1.42876e+01 1.99491e-04 DD step 134589999 load imb.: force 26.0% Step Time Lambda 134590000 2691800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06443e+03 1.17254e+04 1.47563e+01 4.57336e+01 -8.94492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31109e+04 -1.48904e+04 -1.22600e+05 3.08863e+04 -9.17137e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 3.55489e+01 1.86555e-04 DD step 134594999 load imb.: force 18.9% Step Time Lambda 134595000 2691900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12928e+03 1.17737e+04 2.54584e+01 6.00443e+01 -8.91946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39374e+04 -1.50338e+04 -1.23177e+05 3.11525e+04 -9.20248e+04 Temperature Pressure (bar) Constr. rmsd 3.05111e+02 4.59116e+01 1.98437e-04 DD step 134599999 load imb.: force 25.7% Step Time Lambda 134600000 2692000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24388e+03 1.19095e+04 2.01382e+01 6.06692e+01 -8.96630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40311e+04 -1.51261e+04 -1.23586e+05 3.08238e+04 -9.27621e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 -6.83323e+01 2.05992e-04 DD step 134604999 load imb.: force 26.0% Step Time Lambda 134605000 2692100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10973e+03 1.19194e+04 2.26847e+01 5.20209e+01 -8.91333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38479e+04 -1.51255e+04 -1.23003e+05 3.09715e+04 -9.20313e+04 Temperature Pressure (bar) Constr. rmsd 3.03338e+02 1.92084e+01 2.05610e-04 DD step 134609999 load imb.: force 24.9% Step Time Lambda 134610000 2692200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19953e+03 1.17816e+04 1.93211e+01 4.41415e+01 -8.92309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37139e+04 -1.50935e+04 -1.22994e+05 3.02528e+04 -9.27410e+04 Temperature Pressure (bar) Constr. rmsd 2.96299e+02 -7.66062e+01 1.86523e-04 DD step 134614999 load imb.: force 21.0% Step Time Lambda 134615000 2692300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86727e+03 1.19578e+04 1.64092e+01 6.33749e+01 -8.91950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36286e+04 -1.48894e+04 -1.22808e+05 3.06601e+04 -9.21480e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -5.81623e+01 1.95683e-04 DD step 134619999 load imb.: force 21.8% Step Time Lambda 134620000 2692400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16483e+03 1.19066e+04 1.26199e+01 6.76885e+01 -8.91313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39882e+04 -1.50731e+04 -1.23041e+05 3.09998e+04 -9.20410e+04 Temperature Pressure (bar) Constr. rmsd 3.03616e+02 3.65193e+01 1.95393e-04 DD step 134624999 load imb.: force 21.7% Step Time Lambda 134625000 2692500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14354e+03 1.18607e+04 1.94942e+01 4.46849e+01 -8.96009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37748e+04 -1.50543e+04 -1.23362e+05 3.05554e+04 -9.28062e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 3.35344e+01 2.06414e-04 DD step 134629999 load imb.: force 27.3% Step Time Lambda 134630000 2692600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09382e+03 1.18800e+04 1.81777e+01 6.33083e+01 -8.92555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36037e+04 -1.51405e+04 -1.22944e+05 3.06551e+04 -9.22893e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 -1.62867e+02 1.96763e-04 DD step 134634999 load imb.: force 24.0% Step Time Lambda 134635000 2692700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06052e+03 1.18888e+04 2.27090e+01 5.79560e+01 -8.96860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37253e+04 -1.49701e+04 -1.23351e+05 3.04313e+04 -9.29201e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 2.82835e+01 1.91612e-04 DD step 134639999 load imb.: force 23.3% Step Time Lambda 134640000 2692800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03114e+03 1.18579e+04 1.81389e+01 5.49078e+01 -8.94131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39276e+04 -1.51130e+04 -1.23492e+05 3.08564e+04 -9.26352e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 -6.34022e+00 2.00106e-04 DD step 134644999 load imb.: force 21.0% Step Time Lambda 134645000 2692900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92185e+03 1.18356e+04 2.67544e+01 5.53172e+01 -8.89699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45194e+04 -1.49423e+04 -1.23592e+05 3.07289e+04 -9.28632e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 4.59861e+01 1.96589e-04 DD step 134649999 load imb.: force 21.2% Step Time Lambda 134650000 2693000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96520e+03 1.18884e+04 1.88339e+01 6.49566e+01 -8.87572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45111e+04 -1.49765e+04 -1.23307e+05 3.08022e+04 -9.25052e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 4.89738e+01 1.97150e-04 DD step 134654999 load imb.: force 23.0% Step Time Lambda 134655000 2693100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03496e+03 1.18441e+04 1.17835e+01 7.20950e+01 -8.94575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45180e+04 -1.50506e+04 -1.24063e+05 3.07218e+04 -9.33414e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 -2.20724e+00 1.86187e-04 DD step 134659999 load imb.: force 22.9% Step Time Lambda 134660000 2693200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11683e+03 1.21347e+04 2.41363e+01 5.58853e+01 -8.92021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49054e+04 -1.50335e+04 -1.23809e+05 3.06032e+04 -9.32061e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 7.25490e+01 1.88573e-04 DD step 134664999 load imb.: force 21.8% Step Time Lambda 134665000 2693300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13760e+03 1.17804e+04 9.44167e+00 5.83674e+01 -8.91590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38711e+04 -1.50509e+04 -1.23095e+05 3.05251e+04 -9.25701e+04 Temperature Pressure (bar) Constr. rmsd 2.98967e+02 8.26383e+00 1.98020e-04 DD step 134669999 load imb.: force 21.1% Step Time Lambda 134670000 2693400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03742e+03 1.16423e+04 2.26892e+01 7.67430e+01 -8.94418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37890e+04 -1.49899e+04 -1.23442e+05 3.07900e+04 -9.26516e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 -5.00756e+01 1.91538e-04 DD step 134674999 load imb.: force 23.3% Step Time Lambda 134675000 2693500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91805e+03 1.15856e+04 1.92665e+01 8.42850e+01 -8.97287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36237e+04 -1.49329e+04 -1.23678e+05 3.07574e+04 -9.29207e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 3.93431e+01 1.96122e-04 DD step 134679999 load imb.: force 24.4% Step Time Lambda 134680000 2693600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09391e+03 1.19019e+04 1.59737e+01 6.36706e+01 -8.96033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38932e+04 -1.50390e+04 -1.23460e+05 3.07030e+04 -9.27570e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 1.38350e-02 1.87450e-04 DD step 134684999 load imb.: force 23.3% Step Time Lambda 134685000 2693700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16411e+03 1.19165e+04 2.15873e+01 5.44866e+01 -8.94458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41899e+04 -1.50693e+04 -1.23548e+05 3.08873e+04 -9.26610e+04 Temperature Pressure (bar) Constr. rmsd 3.02514e+02 -3.15150e+01 1.91371e-04 DD step 134689999 load imb.: force 25.9% Step Time Lambda 134690000 2693800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91128e+03 1.19181e+04 1.27797e+01 4.64391e+01 -8.94320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40027e+04 -1.49906e+04 -1.23537e+05 3.08457e+04 -9.26910e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 2.96779e+00 1.96146e-04 DD step 134694999 load imb.: force 23.5% Step Time Lambda 134695000 2693900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22095e+03 1.18808e+04 3.97267e+01 6.17181e+01 -8.88924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38703e+04 -1.50633e+04 -1.22623e+05 3.04565e+04 -9.21662e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 -1.18716e+01 1.94371e-04 DD step 134699999 load imb.: force 22.4% Step Time Lambda 134700000 2694000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20556e+03 1.21483e+04 2.52612e+01 5.83186e+01 -8.96603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46155e+04 -1.52123e+04 -1.24051e+05 3.10886e+04 -9.29621e+04 Temperature Pressure (bar) Constr. rmsd 3.04485e+02 -4.86456e+01 2.01895e-04 DD step 134704999 load imb.: force 20.8% Step Time Lambda 134705000 2694100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09701e+03 1.19354e+04 2.65966e+01 6.77984e+01 -8.89767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42680e+04 -1.51218e+04 -1.23240e+05 2.99085e+04 -9.33312e+04 Temperature Pressure (bar) Constr. rmsd 2.92927e+02 -7.80446e+01 1.87851e-04 DD step 134709999 load imb.: force 22.3% Step Time Lambda 134710000 2694200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98805e+03 1.19381e+04 1.80385e+01 6.52023e+01 -8.92963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40943e+04 -1.50722e+04 -1.23453e+05 3.03146e+04 -9.31388e+04 Temperature Pressure (bar) Constr. rmsd 2.96905e+02 -2.64449e+01 1.88176e-04 DD step 134714999 load imb.: force 25.5% Step Time Lambda 134715000 2694300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94125e+03 1.19174e+04 2.65116e+01 8.21058e+01 -8.91524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42011e+04 -1.51018e+04 -1.23488e+05 3.00328e+04 -9.34553e+04 Temperature Pressure (bar) Constr. rmsd 2.94144e+02 -2.77150e+01 1.91947e-04 DD step 134719999 load imb.: force 22.4% Step Time Lambda 134720000 2694400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13424e+03 1.18048e+04 1.60741e+01 5.66928e+01 -8.94576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39468e+04 -1.48934e+04 -1.23286e+05 3.05491e+04 -9.27369e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -2.28069e+01 2.01045e-04 DD step 134724999 load imb.: force 23.3% Step Time Lambda 134725000 2694500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99986e+03 1.19618e+04 2.42282e+01 4.69119e+01 -8.96483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37948e+04 -1.51278e+04 -1.23538e+05 3.08448e+04 -9.26933e+04 Temperature Pressure (bar) Constr. rmsd 3.02098e+02 -1.40266e+00 2.11362e-04 DD step 134729999 load imb.: force 25.3% Step Time Lambda 134730000 2694600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84520e+03 1.18414e+04 2.26491e+01 4.52865e+01 -8.94128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34777e+04 -1.49228e+04 -1.23059e+05 3.08848e+04 -9.21740e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 1.51132e+01 1.95733e-04 DD step 134734999 load imb.: force 24.2% Step Time Lambda 134735000 2694700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93309e+03 1.17757e+04 1.32783e+01 5.51011e+01 -8.97821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38018e+04 -1.49100e+04 -1.23717e+05 3.08682e+04 -9.28485e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 6.26864e+01 1.98915e-04 DD step 134739999 load imb.: force 22.7% Step Time Lambda 134740000 2694800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96887e+03 1.20787e+04 1.81097e+01 6.90166e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48234e+04 -1.51298e+04 -1.23936e+05 3.00474e+04 -9.38889e+04 Temperature Pressure (bar) Constr. rmsd 2.94288e+02 4.93348e-01 1.93212e-04 DD step 134744999 load imb.: force 23.9% Step Time Lambda 134745000 2694900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10972e+03 1.17499e+04 2.64348e+01 4.26468e+01 -8.90051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34521e+04 -1.50243e+04 -1.22553e+05 3.04831e+04 -9.20697e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 -3.43899e+00 1.92522e-04 DD step 134749999 load imb.: force 24.6% Step Time Lambda 134750000 2695000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06683e+03 1.18392e+04 4.25084e+01 5.06930e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.49534e+04 -1.23504e+05 3.06613e+04 -9.28425e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 6.64264e+01 1.93183e-04 DD step 134754999 load imb.: force 22.9% Step Time Lambda 134755000 2695100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96897e+03 1.18498e+04 1.62031e+01 6.72984e+01 -8.93329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35993e+04 -1.50566e+04 -1.23086e+05 3.05991e+04 -9.24874e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 -3.77486e+01 1.96589e-04 Writing checkpoint, step 134757645 at Sun Apr 5 02:54:02 2015 DD step 134759999 load imb.: force 25.8% Step Time Lambda 134760000 2695200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23131e+03 1.17884e+04 1.40705e+01 6.38693e+01 -8.87983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40083e+04 -1.49909e+04 -1.22700e+05 3.08193e+04 -9.18806e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 9.19341e+00 2.06474e-04 DD step 134764999 load imb.: force 25.9% Step Time Lambda 134765000 2695300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01789e+03 1.19116e+04 2.37100e+01 6.55741e+01 -8.90700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47645e+04 -1.49801e+04 -1.23796e+05 3.09491e+04 -9.28467e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 3.94979e+01 1.96345e-04 DD step 134769999 load imb.: force 27.5% Step Time Lambda 134770000 2695400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15147e+03 1.18459e+04 1.08049e+01 4.43306e+01 -8.91303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39661e+04 -1.49449e+04 -1.22989e+05 3.06970e+04 -9.22918e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 5.24372e+01 1.88533e-04 DD step 134774999 load imb.: force 25.7% Step Time Lambda 134775000 2695500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10425e+03 1.20546e+04 1.56180e+01 5.11047e+01 -8.97313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40210e+04 -1.51950e+04 -1.23722e+05 3.04404e+04 -9.32814e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 -5.52735e+01 1.81881e-04 DD step 134779999 load imb.: force 26.1% Step Time Lambda 134780000 2695600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04199e+03 1.18980e+04 8.21459e+00 7.50311e+01 -8.85282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42829e+04 -1.49546e+04 -1.22742e+05 3.07636e+04 -9.19789e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 4.17048e+01 1.92775e-04 DD step 134784999 load imb.: force 23.5% Step Time Lambda 134785000 2695700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02987e+03 1.15860e+04 1.59262e+01 5.89290e+01 -8.96224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31176e+04 -1.48639e+04 -1.22913e+05 3.09401e+04 -9.19732e+04 Temperature Pressure (bar) Constr. rmsd 3.03030e+02 -1.02921e+02 1.91412e-04 DD step 134789999 load imb.: force 26.1% Step Time Lambda 134790000 2695800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02776e+03 1.18150e+04 1.13267e+01 6.06262e+01 -8.96135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30502e+04 -1.48707e+04 -1.22620e+05 3.03126e+04 -9.23071e+04 Temperature Pressure (bar) Constr. rmsd 2.96885e+02 -1.93992e+01 2.00105e-04 DD step 134794999 load imb.: force 26.7% Step Time Lambda 134795000 2695900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98141e+03 1.20354e+04 1.56094e+01 4.94121e+01 -8.93004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47366e+04 -1.51164e+04 -1.24071e+05 3.03914e+04 -9.36800e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 -1.17663e+01 1.96523e-04 DD step 134799999 load imb.: force 24.5% Step Time Lambda 134800000 2696000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01463e+03 1.17143e+04 1.90558e+01 6.51352e+01 -8.92467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36606e+04 -1.49609e+04 -1.23055e+05 3.09265e+04 -9.21286e+04 Temperature Pressure (bar) Constr. rmsd 3.02898e+02 -6.94379e+01 1.95394e-04 DD step 134804999 load imb.: force 23.7% Step Time Lambda 134805000 2696100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94100e+03 1.19884e+04 1.46838e+01 7.33609e+01 -8.98929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41299e+04 -1.49324e+04 -1.23938e+05 3.04697e+04 -9.34680e+04 Temperature Pressure (bar) Constr. rmsd 2.98424e+02 -1.94865e+01 1.90782e-04 DD step 134809999 load imb.: force 26.0% Step Time Lambda 134810000 2696200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06526e+03 1.18248e+04 1.62738e+01 6.38002e+01 -8.92335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38538e+04 -1.49399e+04 -1.23057e+05 3.05995e+04 -9.24576e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 7.46309e+00 1.98203e-04 DD step 134814999 load imb.: force 24.3% Step Time Lambda 134815000 2696300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06777e+03 1.18181e+04 2.02264e+01 5.20948e+01 -9.02110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38613e+04 -1.50061e+04 -1.24120e+05 3.01409e+04 -9.39792e+04 Temperature Pressure (bar) Constr. rmsd 2.95204e+02 2.42288e+01 2.00904e-04 DD step 134819999 load imb.: force 24.4% Step Time Lambda 134820000 2696400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97876e+03 1.18897e+04 2.07013e+01 5.50340e+01 -8.90404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40528e+04 -1.51673e+04 -1.23316e+05 3.03537e+04 -9.29627e+04 Temperature Pressure (bar) Constr. rmsd 2.97287e+02 2.89767e+01 1.92044e-04 DD step 134824999 load imb.: force 20.1% Step Time Lambda 134825000 2696500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07681e+03 1.19557e+04 1.57017e+01 3.99769e+01 -8.92460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42822e+04 -1.51079e+04 -1.23548e+05 3.05480e+04 -9.29999e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -1.61818e+01 1.90974e-04 DD step 134829999 load imb.: force 23.8% Step Time Lambda 134830000 2696600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91023e+03 1.16862e+04 1.76671e+01 8.50108e+01 -8.89844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32975e+04 -1.48988e+04 -1.22482e+05 3.10977e+04 -9.13838e+04 Temperature Pressure (bar) Constr. rmsd 3.04574e+02 9.70186e+00 1.97865e-04 DD step 134834999 load imb.: force 26.6% Step Time Lambda 134835000 2696700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07868e+03 1.16790e+04 1.42235e+01 6.58381e+01 -8.92283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36408e+04 -1.50544e+04 -1.23086e+05 3.10318e+04 -9.20540e+04 Temperature Pressure (bar) Constr. rmsd 3.03929e+02 -2.39634e+01 1.99657e-04 DD step 134839999 load imb.: force 21.8% Step Time Lambda 134840000 2696800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12938e+03 1.18988e+04 1.58328e+01 6.02312e+01 -8.95238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46352e+04 -1.50218e+04 -1.24077e+05 3.12253e+04 -9.28513e+04 Temperature Pressure (bar) Constr. rmsd 3.05824e+02 -4.74000e+00 1.98063e-04 DD step 134844999 load imb.: force 24.0% Step Time Lambda 134845000 2696900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07137e+03 1.19204e+04 1.59719e+01 4.16726e+01 -8.88268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43929e+04 -1.50990e+04 -1.23269e+05 3.06178e+04 -9.26515e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 -4.42644e+01 1.95925e-04 DD step 134849999 load imb.: force 23.0% Step Time Lambda 134850000 2697000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11840e+03 1.19963e+04 2.48911e+01 4.21453e+01 -8.91385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43342e+04 -1.51048e+04 -1.23396e+05 3.10233e+04 -9.23724e+04 Temperature Pressure (bar) Constr. rmsd 3.03846e+02 -7.41291e+01 1.96853e-04 DD step 134854999 load imb.: force 26.7% Step Time Lambda 134855000 2697100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00958e+03 1.19465e+04 7.89978e+00 4.33400e+01 -8.90620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38664e+04 -1.49230e+04 -1.22844e+05 2.99734e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.93563e+02 2.70140e+00 1.93814e-04 DD step 134859999 load imb.: force 23.2% Step Time Lambda 134860000 2697200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98032e+03 1.20019e+04 1.79328e+01 5.74513e+01 -8.95508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37308e+04 -1.48878e+04 -1.23112e+05 3.06285e+04 -9.24832e+04 Temperature Pressure (bar) Constr. rmsd 2.99979e+02 -2.06300e+01 1.96077e-04 DD step 134864999 load imb.: force 19.9% Step Time Lambda 134865000 2697300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25292e+03 1.17482e+04 2.04962e+01 5.19437e+01 -8.90608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39515e+04 -1.50009e+04 -1.22940e+05 3.08415e+04 -9.20982e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 9.15611e+01 2.01319e-04 DD step 134869999 load imb.: force 23.0% Step Time Lambda 134870000 2697400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94646e+03 1.16953e+04 3.69389e+01 4.87269e+01 -8.92720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33952e+04 -1.49110e+04 -1.22851e+05 3.06261e+04 -9.22248e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -9.22410e+00 2.01650e-04 DD step 134874999 load imb.: force 21.5% Step Time Lambda 134875000 2697500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16942e+03 1.20368e+04 2.45454e+01 7.41639e+01 -8.94751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45636e+04 -1.52470e+04 -1.23981e+05 3.08440e+04 -9.31368e+04 Temperature Pressure (bar) Constr. rmsd 3.02089e+02 4.91461e+01 1.95298e-04 DD step 134879999 load imb.: force 22.0% Step Time Lambda 134880000 2697600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04752e+03 1.15659e+04 1.23438e+01 6.03718e+01 -8.97620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35578e+04 -1.48865e+04 -1.23520e+05 3.00919e+04 -9.34283e+04 Temperature Pressure (bar) Constr. rmsd 2.94723e+02 -9.74896e+00 1.90203e-04 DD step 134884999 load imb.: force 23.5% Step Time Lambda 134885000 2697700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05193e+03 1.18302e+04 2.55888e+01 5.58120e+01 -8.94597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39907e+04 -1.49857e+04 -1.23472e+05 3.05814e+04 -9.28911e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 2.25610e+01 1.94657e-04 DD step 134889999 load imb.: force 22.8% Step Time Lambda 134890000 2697800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07537e+03 1.19048e+04 2.01388e+01 5.80634e+01 -8.96711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38695e+04 -1.50104e+04 -1.23493e+05 3.04417e+04 -9.30509e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -2.38158e+01 1.97812e-04 DD step 134894999 load imb.: force 23.2% Step Time Lambda 134895000 2697900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23193e+03 1.17862e+04 1.75676e+01 5.86325e+01 -8.94611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35674e+04 -1.49127e+04 -1.22847e+05 3.05711e+04 -9.22758e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 6.57994e+01 2.03778e-04 DD step 134899999 load imb.: force 24.3% Step Time Lambda 134900000 2698000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00841e+03 1.18284e+04 1.37188e+01 5.10150e+01 -8.94899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38367e+04 -1.49228e+04 -1.23348e+05 3.02921e+04 -9.30557e+04 Temperature Pressure (bar) Constr. rmsd 2.96684e+02 1.22520e+02 1.92295e-04 DD step 134904999 load imb.: force 21.9% Step Time Lambda 134905000 2698100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15462e+03 1.17695e+04 1.55075e+01 4.04320e+01 -8.95665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30919e+04 -1.49217e+04 -1.22600e+05 3.06900e+04 -9.19099e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 -4.80945e+01 1.96136e-04 DD step 134909999 load imb.: force 22.5% Step Time Lambda 134910000 2698200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00305e+03 1.18563e+04 1.97050e+01 5.18391e+01 -8.99201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40102e+04 -1.50473e+04 -1.24047e+05 3.02139e+04 -9.38328e+04 Temperature Pressure (bar) Constr. rmsd 2.95918e+02 -2.72357e+01 1.92048e-04 DD step 134914999 load imb.: force 20.5% Step Time Lambda 134915000 2698300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11540e+03 1.18905e+04 1.58068e+01 4.35317e+01 -8.88789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37462e+04 -1.50744e+04 -1.22634e+05 3.07543e+04 -9.18799e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 8.47680e+01 1.95388e-04 DD step 134919999 load imb.: force 21.4% Step Time Lambda 134920000 2698400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05033e+03 1.18694e+04 1.76931e+01 4.52384e+01 -8.95129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38588e+04 -1.50616e+04 -1.23451e+05 3.03518e+04 -9.30989e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 -3.83723e+00 2.01430e-04 DD step 134924999 load imb.: force 23.3% Step Time Lambda 134925000 2698500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05694e+03 1.19536e+04 1.52043e+01 5.63655e+01 -9.01652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39048e+04 -1.50523e+04 -1.24040e+05 3.04569e+04 -9.35833e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 6.12892e+01 2.03061e-04 DD step 134929999 load imb.: force 23.5% Step Time Lambda 134930000 2698600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89754e+03 1.21040e+04 2.61470e+01 7.55318e+01 -8.91660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48895e+04 -1.51716e+04 -1.24124e+05 3.12223e+04 -9.29015e+04 Temperature Pressure (bar) Constr. rmsd 3.05795e+02 3.18147e+01 2.11629e-04 DD step 134934999 load imb.: force 25.4% Step Time Lambda 134935000 2698700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97881e+03 1.21532e+04 1.54500e+01 5.84723e+01 -8.92185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42490e+04 -1.52227e+04 -1.23484e+05 3.04482e+04 -9.30359e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 6.09460e+00 1.88336e-04 DD step 134939999 load imb.: force 21.2% Step Time Lambda 134940000 2698800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07577e+03 1.20455e+04 6.60004e+00 6.05397e+01 -8.93201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44398e+04 -1.51741e+04 -1.23746e+05 3.05991e+04 -9.31465e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 8.86163e+00 1.93188e-04 DD step 134944999 load imb.: force 25.5% Step Time Lambda 134945000 2698900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94990e+03 1.19839e+04 1.00342e+01 4.91856e+01 -8.94909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.48016e+04 -1.23145e+05 3.06730e+04 -9.24718e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -4.61881e+01 1.95481e-04 DD step 134949999 load imb.: force 26.0% Step Time Lambda 134950000 2699000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96734e+03 1.17040e+04 3.56119e+01 6.17823e+01 -8.94548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38016e+04 -1.49450e+04 -1.23433e+05 3.07350e+04 -9.26976e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -1.16887e+02 1.93036e-04 DD step 134954999 load imb.: force 23.2% Step Time Lambda 134955000 2699100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09847e+03 1.20602e+04 5.33288e+00 6.20406e+01 -8.97037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43065e+04 -1.49964e+04 -1.23781e+05 3.08256e+04 -9.29550e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 4.85806e+00 1.97974e-04 DD step 134959999 load imb.: force 20.8% Step Time Lambda 134960000 2699200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93117e+03 1.16702e+04 2.03366e+01 4.43753e+01 -8.93528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31861e+04 -1.49463e+04 -1.22819e+05 3.07046e+04 -9.21145e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 9.25147e+01 2.03716e-04 DD step 134964999 load imb.: force 23.9% Step Time Lambda 134965000 2699300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98862e+03 1.19296e+04 2.48661e+01 5.50327e+01 -8.98789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41117e+04 -1.48972e+04 -1.23890e+05 3.07612e+04 -9.31284e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 -7.40245e+01 1.92015e-04 DD step 134969999 load imb.: force 21.4% Step Time Lambda 134970000 2699400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03120e+03 1.18255e+04 1.94943e+01 4.72235e+01 -8.94823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42362e+04 -1.50525e+04 -1.23848e+05 3.03423e+04 -9.35053e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 -8.30945e+01 1.97317e-04 DD step 134974999 load imb.: force 23.1% Step Time Lambda 134975000 2699500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13461e+03 1.19263e+04 2.14042e+01 4.74007e+01 -8.93376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40330e+04 -1.49662e+04 -1.23207e+05 3.04019e+04 -9.28051e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 -6.02333e+01 1.89685e-04 DD step 134979999 load imb.: force 18.8% Step Time Lambda 134980000 2699600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01215e+03 1.20251e+04 2.26347e+01 3.55149e+01 -8.90610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48122e+04 -1.50609e+04 -1.23839e+05 3.02288e+04 -9.36100e+04 Temperature Pressure (bar) Constr. rmsd 2.96064e+02 3.78405e+01 1.90171e-04 DD step 134984999 load imb.: force 22.8% Step Time Lambda 134985000 2699700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21983e+03 1.21321e+04 1.64993e+01 5.51570e+01 -8.91665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45397e+04 -1.51424e+04 -1.23425e+05 3.05636e+04 -9.28614e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 5.89094e+01 1.90664e-04 DD step 134989999 load imb.: force 22.6% Step Time Lambda 134990000 2699800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88270e+03 1.20037e+04 1.14935e+01 6.46529e+01 -8.89918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44988e+04 -1.50549e+04 -1.23583e+05 3.06066e+04 -9.29762e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 -6.07038e+01 2.03794e-04 DD step 134994999 load imb.: force 25.9% Step Time Lambda 134995000 2699900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07917e+03 1.19601e+04 1.94789e+01 5.46664e+01 -8.95917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39032e+04 -1.50780e+04 -1.23460e+05 3.10347e+04 -9.24248e+04 Temperature Pressure (bar) Constr. rmsd 3.03957e+02 -4.45171e+01 1.97131e-04 DD step 134999999 load imb.: force 22.2% Step Time Lambda 135000000 2700000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02933e+03 1.19675e+04 1.31027e+01 6.67438e+01 -8.92474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44971e+04 -1.51058e+04 -1.23774e+05 3.11190e+04 -9.26546e+04 Temperature Pressure (bar) Constr. rmsd 3.04783e+02 3.84453e+01 1.97689e-04 DD step 135004999 load imb.: force 24.8% Step Time Lambda 135005000 2700100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23168e+03 1.18960e+04 1.40014e+01 4.60797e+01 -8.89108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44247e+04 -1.52779e+04 -1.23426e+05 3.07474e+04 -9.26783e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 -1.98859e+01 1.95470e-04 DD step 135009999 load imb.: force 21.9% Step Time Lambda 135010000 2700200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11292e+03 1.19156e+04 1.13733e+01 6.98683e+01 -8.94838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41131e+04 -1.51063e+04 -1.23593e+05 3.10025e+04 -9.25908e+04 Temperature Pressure (bar) Constr. rmsd 3.03642e+02 -8.29443e+01 2.06228e-04 DD step 135014999 load imb.: force 20.5% Step Time Lambda 135015000 2700300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27509e+03 1.18290e+04 2.56024e+01 7.14332e+01 -8.97620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36066e+04 -1.49279e+04 -1.23095e+05 3.11668e+04 -9.19286e+04 Temperature Pressure (bar) Constr. rmsd 3.05251e+02 9.90970e+01 2.01610e-04 DD step 135019999 load imb.: force 25.4% Step Time Lambda 135020000 2700400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06582e+03 1.19124e+04 2.22728e+01 6.84542e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40072e+04 -1.49904e+04 -1.23161e+05 3.10023e+04 -9.21583e+04 Temperature Pressure (bar) Constr. rmsd 3.03640e+02 6.02645e+01 2.03269e-04 DD step 135024999 load imb.: force 22.2% Step Time Lambda 135025000 2700500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11537e+03 1.18817e+04 1.71395e+01 6.05226e+01 -8.88574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32485e+04 -1.48437e+04 -1.21875e+05 3.03912e+04 -9.14836e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 -2.23787e+01 2.01843e-04 DD step 135029999 load imb.: force 21.3% Step Time Lambda 135030000 2700600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11453e+03 1.19323e+04 1.77187e+01 5.31361e+01 -8.88891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41554e+04 -1.51398e+04 -1.23067e+05 3.03252e+04 -9.27414e+04 Temperature Pressure (bar) Constr. rmsd 2.97008e+02 1.02539e+02 2.02627e-04 DD step 135034999 load imb.: force 26.0% Step Time Lambda 135035000 2700700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99851e+03 1.18555e+04 9.67912e+00 6.32878e+01 -8.94626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39251e+04 -1.49651e+04 -1.23426e+05 3.03768e+04 -9.30491e+04 Temperature Pressure (bar) Constr. rmsd 2.97514e+02 -3.97691e-01 2.00225e-04 DD step 135039999 load imb.: force 20.7% Step Time Lambda 135040000 2700800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09402e+03 1.18318e+04 2.12684e+01 7.74513e+01 -8.88797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42009e+04 -1.50882e+04 -1.23144e+05 3.07680e+04 -9.23762e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 1.16819e+02 2.02216e-04 DD step 135044999 load imb.: force 23.0% Step Time Lambda 135045000 2700900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18725e+03 1.19189e+04 1.27881e+01 6.50933e+01 -8.95443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38705e+04 -1.50281e+04 -1.23259e+05 3.00572e+04 -9.32016e+04 Temperature Pressure (bar) Constr. rmsd 2.94384e+02 -4.01368e+00 1.93288e-04 DD step 135049999 load imb.: force 20.7% Step Time Lambda 135050000 2701000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83546e+03 1.19404e+04 1.55888e+01 4.66836e+01 -8.88157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37531e+04 -1.49679e+04 -1.22699e+05 3.05337e+04 -9.21648e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -4.86442e+01 1.96862e-04 DD step 135054999 load imb.: force 22.8% Step Time Lambda 135055000 2701100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99853e+03 1.19679e+04 2.15304e+01 4.67793e+01 -8.91076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37466e+04 -1.50495e+04 -1.22869e+05 3.03760e+04 -9.24931e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 -6.67608e+01 2.02757e-04 DD step 135059999 load imb.: force 24.4% Step Time Lambda 135060000 2701200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79435e+03 1.19775e+04 2.92384e+01 5.53823e+01 -8.98451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39506e+04 -1.51486e+04 -1.24088e+05 2.99871e+04 -9.41007e+04 Temperature Pressure (bar) Constr. rmsd 2.93697e+02 3.10362e+01 1.93043e-04 DD step 135064999 load imb.: force 22.7% Step Time Lambda 135065000 2701300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01942e+03 1.18097e+04 1.52244e+01 5.52385e+01 -8.94593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36016e+04 -1.50430e+04 -1.23204e+05 3.06079e+04 -9.25964e+04 Temperature Pressure (bar) Constr. rmsd 2.99777e+02 1.86856e+01 1.94812e-04 DD step 135069999 load imb.: force 23.0% Step Time Lambda 135070000 2701400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99361e+03 1.16821e+04 2.40356e+01 8.07092e+01 -8.96796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33592e+04 -1.48457e+04 -1.23104e+05 3.08340e+04 -9.22700e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 6.68236e+01 2.03977e-04 DD step 135074999 load imb.: force 25.3% Step Time Lambda 135075000 2701500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99064e+03 1.17132e+04 2.99695e+01 6.93037e+01 -8.92599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38934e+04 -1.47820e+04 -1.23132e+05 3.05299e+04 -9.26022e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 -3.33606e+01 1.88331e-04 DD step 135079999 load imb.: force 24.7% Step Time Lambda 135080000 2701600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88965e+03 1.20005e+04 1.61424e+01 5.91235e+01 -8.91474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44482e+04 -1.50374e+04 -1.23668e+05 3.03834e+04 -9.32842e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 -6.92602e+00 1.93589e-04 DD step 135084999 load imb.: force 21.6% Step Time Lambda 135085000 2701700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05748e+03 1.17927e+04 1.53227e+01 6.03636e+01 -8.93539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.49437e+04 -1.23563e+05 3.04314e+04 -9.31314e+04 Temperature Pressure (bar) Constr. rmsd 2.98048e+02 -1.42176e+01 1.86916e-04 DD step 135089999 load imb.: force 21.8% Step Time Lambda 135090000 2701800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01415e+03 1.17602e+04 4.15357e+01 7.36943e+01 -8.93378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38384e+04 -1.49791e+04 -1.23266e+05 3.06390e+04 -9.26268e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 -4.81170e+01 1.94087e-04 DD step 135094999 load imb.: force 24.7% Step Time Lambda 135095000 2701900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01881e+03 1.19247e+04 3.33062e+01 5.16551e+01 -8.90660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35768e+04 -1.50245e+04 -1.22639e+05 3.11134e+04 -9.15256e+04 Temperature Pressure (bar) Constr. rmsd 3.04728e+02 -2.55759e+01 2.06162e-04 DD step 135099999 load imb.: force 29.0% Step Time Lambda 135100000 2702000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97529e+03 1.18634e+04 1.88217e+01 5.93828e+01 -8.88806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38637e+04 -1.49903e+04 -1.22818e+05 3.10208e+04 -9.17969e+04 Temperature Pressure (bar) Constr. rmsd 3.03821e+02 8.00230e+01 2.14337e-04 DD step 135104999 load imb.: force 28.0% Step Time Lambda 135105000 2702100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02814e+03 1.20526e+04 2.52263e+01 4.57572e+01 -8.93984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33361e+04 -1.50353e+04 -1.22618e+05 3.11182e+04 -9.14999e+04 Temperature Pressure (bar) Constr. rmsd 3.04775e+02 -6.37386e+00 1.98052e-04 DD step 135109999 load imb.: force 22.4% Step Time Lambda 135110000 2702200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28275e+03 1.21401e+04 2.09025e+01 5.17215e+01 -8.88086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37888e+04 -1.50424e+04 -1.22144e+05 3.00459e+04 -9.20985e+04 Temperature Pressure (bar) Constr. rmsd 2.94273e+02 -7.74016e+01 1.95990e-04 DD step 135114999 load imb.: force 25.6% Step Time Lambda 135115000 2702300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96005e+03 1.20855e+04 1.12068e+01 5.97304e+01 -8.85568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37860e+04 -1.50079e+04 -1.22234e+05 3.04323e+04 -9.18018e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 -1.32016e+01 2.07375e-04 DD step 135119999 load imb.: force 26.0% Step Time Lambda 135120000 2702400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97366e+03 1.18694e+04 1.11827e+01 7.05278e+01 -8.95070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39079e+04 -1.49129e+04 -1.23403e+05 3.05997e+04 -9.28033e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 1.63960e+01 2.03992e-04 DD step 135124999 load imb.: force 20.1% Step Time Lambda 135125000 2702500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07057e+03 1.17060e+04 1.05087e+01 4.28983e+01 -8.91511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30142e+04 -1.46662e+04 -1.22001e+05 3.04123e+04 -9.15892e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 -3.89094e+01 1.90174e-04 DD step 135129999 load imb.: force 24.3% Step Time Lambda 135130000 2702600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91853e+03 1.18570e+04 8.05567e+00 5.43150e+01 -8.90240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34988e+04 -1.49982e+04 -1.22683e+05 3.08271e+04 -9.18559e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 -7.00655e+01 1.88681e-04 DD step 135134999 load imb.: force 24.3% Step Time Lambda 135135000 2702700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06769e+03 1.18969e+04 3.77959e+01 7.40961e+01 -8.87406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.49663e+04 -1.22922e+05 3.07668e+04 -9.21548e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 3.65163e+01 1.92323e-04 DD step 135139999 load imb.: force 22.1% Step Time Lambda 135140000 2702800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13951e+03 1.18297e+04 1.41405e+01 5.89738e+01 -8.90102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40474e+04 -1.49690e+04 -1.22984e+05 3.04980e+04 -9.24862e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 -1.16177e+01 1.89011e-04 DD step 135144999 load imb.: force 20.2% Step Time Lambda 135145000 2702900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13860e+03 1.17640e+04 1.56919e+01 6.79632e+01 -8.95731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39486e+04 -1.50667e+04 -1.23602e+05 3.13059e+04 -9.22962e+04 Temperature Pressure (bar) Constr. rmsd 3.06614e+02 -4.25910e+01 1.98226e-04 DD step 135149999 load imb.: force 21.9% Step Time Lambda 135150000 2703000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20989e+03 1.18735e+04 1.42981e+01 4.65947e+01 -8.93156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39248e+04 -1.50531e+04 -1.23149e+05 3.09093e+04 -9.22400e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 -2.25556e+01 1.89946e-04 DD step 135154999 load imb.: force 23.1% Step Time Lambda 135155000 2703100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11232e+03 1.20060e+04 1.57956e+01 9.23279e+01 -8.88728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42130e+04 -1.50969e+04 -1.22956e+05 3.02324e+04 -9.27239e+04 Temperature Pressure (bar) Constr. rmsd 2.96100e+02 -2.86847e+01 1.94912e-04 DD step 135159999 load imb.: force 24.7% Step Time Lambda 135160000 2703200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02429e+03 1.16822e+04 1.67687e+01 5.63089e+01 -8.95350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35900e+04 -1.49046e+04 -1.23250e+05 3.03486e+04 -9.29014e+04 Temperature Pressure (bar) Constr. rmsd 2.97238e+02 2.45215e+01 1.89570e-04 DD step 135164999 load imb.: force 24.8% Step Time Lambda 135165000 2703300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94585e+03 1.18918e+04 1.18610e+01 6.93535e+01 -8.93739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38662e+04 -1.50293e+04 -1.23351e+05 3.04038e+04 -9.29468e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 -4.63689e-01 1.92099e-04 DD step 135169999 load imb.: force 25.0% Step Time Lambda 135170000 2703400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96982e+03 1.19495e+04 1.26583e+01 5.40496e+01 -8.95927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34790e+04 -1.49752e+04 -1.23061e+05 3.10034e+04 -9.20574e+04 Temperature Pressure (bar) Constr. rmsd 3.03651e+02 3.55297e+01 2.00188e-04 DD step 135174999 load imb.: force 22.7% Step Time Lambda 135175000 2703500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96534e+03 1.19126e+04 1.21431e+01 5.35647e+01 -8.94672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39044e+04 -1.51052e+04 -1.23533e+05 3.07409e+04 -9.27923e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 -8.66071e+01 2.02924e-04 DD step 135179999 load imb.: force 21.0% Step Time Lambda 135180000 2703600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30635e+03 1.19062e+04 1.98724e+01 4.54830e+01 -8.95331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42835e+04 -1.50431e+04 -1.23582e+05 3.08670e+04 -9.27148e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 4.61885e+01 2.04385e-04 DD step 135184999 load imb.: force 20.0% Step Time Lambda 135185000 2703700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01035e+03 1.18000e+04 1.20007e+01 4.55970e+01 -8.90893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33033e+04 -1.48007e+04 -1.22325e+05 3.06561e+04 -9.16693e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 1.27311e+01 1.94754e-04 DD step 135189999 load imb.: force 23.2% Step Time Lambda 135190000 2703800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14936e+03 1.19088e+04 1.32120e+01 6.04724e+01 -8.93112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39759e+04 -1.50001e+04 -1.23155e+05 3.01208e+04 -9.30344e+04 Temperature Pressure (bar) Constr. rmsd 2.95007e+02 1.19424e+02 1.91000e-04 DD step 135194999 load imb.: force 24.8% Step Time Lambda 135195000 2703900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11459e+03 1.19293e+04 1.25837e+01 5.88640e+01 -8.97118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42085e+04 -1.51250e+04 -1.23930e+05 3.05962e+04 -9.33338e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 1.53945e+01 1.96764e-04 DD step 135199999 load imb.: force 23.7% Step Time Lambda 135200000 2704000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19578e+03 1.18381e+04 1.75872e+01 5.95650e+01 -8.90791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39432e+04 -1.51855e+04 -1.23097e+05 3.04462e+04 -9.26506e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 7.41675e+01 1.93687e-04 DD step 135204999 load imb.: force 22.7% Step Time Lambda 135205000 2704100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04533e+03 1.17161e+04 1.13235e+01 4.95920e+01 -8.96788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39555e+04 -1.49897e+04 -1.23802e+05 3.07662e+04 -9.30355e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 -5.75364e+01 1.97111e-04 DD step 135209999 load imb.: force 24.8% Step Time Lambda 135210000 2704200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04301e+03 1.19845e+04 7.87532e+00 4.17005e+01 -8.94661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49860e+04 -1.51735e+04 -1.24549e+05 3.08758e+04 -9.36728e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 2.09044e+01 2.04527e-04 DD step 135214999 load imb.: force 21.1% Step Time Lambda 135215000 2704300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94129e+03 1.17796e+04 9.58856e+00 6.17851e+01 -8.93536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38693e+04 -1.49665e+04 -1.23397e+05 3.02691e+04 -9.31281e+04 Temperature Pressure (bar) Constr. rmsd 2.96459e+02 2.42405e+01 1.89155e-04 DD step 135219999 load imb.: force 24.7% Step Time Lambda 135220000 2704400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01042e+03 1.19097e+04 1.77633e+01 5.16395e+01 -8.96032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35366e+04 -1.49195e+04 -1.23070e+05 3.05983e+04 -9.24714e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 -1.52492e+02 1.93098e-04 Writing checkpoint, step 135221425 at Sun Apr 5 03:09:02 2015 DD step 135224999 load imb.: force 24.1% Step Time Lambda 135225000 2704500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89294e+03 1.18640e+04 1.02274e+01 5.77472e+01 -8.94024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31363e+04 -1.49905e+04 -1.22704e+05 3.05628e+04 -9.21414e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 -1.34352e+02 2.00700e-04 DD step 135229999 load imb.: force 23.9% Step Time Lambda 135230000 2704600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06042e+03 1.17420e+04 2.71975e+01 7.03716e+01 -9.01472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33914e+04 -1.49296e+04 -1.23568e+05 3.05787e+04 -9.29894e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 3.16472e+01 1.99596e-04 DD step 135234999 load imb.: force 23.3% Step Time Lambda 135235000 2704700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13368e+03 1.18838e+04 1.24606e+01 5.74697e+01 -8.98956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40109e+04 -1.49276e+04 -1.23747e+05 3.04938e+04 -9.32528e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 2.88196e+01 1.87285e-04 DD step 135239999 load imb.: force 22.0% Step Time Lambda 135240000 2704800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94874e+03 1.21711e+04 1.54572e+01 6.00433e+01 -8.94273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43032e+04 -1.49375e+04 -1.23473e+05 3.06821e+04 -9.27907e+04 Temperature Pressure (bar) Constr. rmsd 3.00504e+02 -5.64188e+01 1.95519e-04 DD step 135244999 load imb.: force 27.2% Step Time Lambda 135245000 2704900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16671e+03 1.18200e+04 7.75395e+00 5.17308e+01 -8.94027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41007e+04 -1.50408e+04 -1.23498e+05 3.06036e+04 -9.28943e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 1.02004e+02 1.96352e-04 DD step 135249999 load imb.: force 19.1% Step Time Lambda 135250000 2705000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10194e+03 1.20099e+04 3.02908e+01 8.61628e+01 -8.95988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40122e+04 -1.50609e+04 -1.23444e+05 3.08453e+04 -9.25983e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 8.91305e+01 2.02341e-04 DD step 135254999 load imb.: force 22.7% Step Time Lambda 135255000 2705100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04564e+03 1.18846e+04 1.86722e+01 4.06031e+01 -8.94036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41697e+04 -1.50368e+04 -1.23621e+05 3.06643e+04 -9.29563e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 1.08499e+02 2.04308e-04 DD step 135259999 load imb.: force 23.6% Step Time Lambda 135260000 2705200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87275e+03 1.18721e+04 2.32040e+01 4.34434e+01 -8.94219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.49827e+04 -1.23652e+05 3.06087e+04 -9.30435e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -5.70280e+01 1.97321e-04 DD step 135264999 load imb.: force 22.3% Step Time Lambda 135265000 2705300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05457e+03 1.21597e+04 3.11120e+01 6.29753e+01 -8.90136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35370e+04 -1.50369e+04 -1.22279e+05 3.03212e+04 -9.19579e+04 Temperature Pressure (bar) Constr. rmsd 2.96969e+02 -2.09582e+02 1.84435e-04 DD step 135269999 load imb.: force 25.0% Step Time Lambda 135270000 2705400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97033e+03 1.19496e+04 1.69746e+01 3.65770e+01 -8.95353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44680e+04 -1.49613e+04 -1.23991e+05 3.05289e+04 -9.34622e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 2.74547e+01 2.05159e-04 DD step 135274999 load imb.: force 24.0% Step Time Lambda 135275000 2705500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17208e+03 1.20175e+04 1.82303e+01 5.80084e+01 -8.90954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42265e+04 -1.50357e+04 -1.23092e+05 3.11273e+04 -9.19647e+04 Temperature Pressure (bar) Constr. rmsd 3.04864e+02 4.72376e+00 2.02547e-04 DD step 135279999 load imb.: force 20.4% Step Time Lambda 135280000 2705600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15877e+03 1.17362e+04 1.27084e+01 5.74128e+01 -8.94089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37784e+04 -1.49328e+04 -1.23155e+05 3.09632e+04 -9.21919e+04 Temperature Pressure (bar) Constr. rmsd 3.03257e+02 -2.70522e+01 1.93606e-04 DD step 135284999 load imb.: force 24.3% Step Time Lambda 135285000 2705700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13203e+03 1.19714e+04 2.15188e+01 4.60820e+01 -8.97762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41075e+04 -1.49995e+04 -1.23712e+05 3.09151e+04 -9.27970e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 -2.79702e+01 1.98338e-04 DD step 135289999 load imb.: force 23.4% Step Time Lambda 135290000 2705800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15152e+03 1.19950e+04 2.67799e+01 4.38585e+01 -8.91482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38607e+04 -1.51378e+04 -1.22930e+05 3.06022e+04 -9.23273e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -9.28861e+01 1.91197e-04 DD step 135294999 load imb.: force 22.9% Step Time Lambda 135295000 2705900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15554e+03 1.21756e+04 7.65941e+00 6.46304e+01 -8.92974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36742e+04 -1.51060e+04 -1.22674e+05 3.10673e+04 -9.16068e+04 Temperature Pressure (bar) Constr. rmsd 3.04276e+02 -1.49620e+01 2.05135e-04 DD step 135299999 load imb.: force 22.2% Step Time Lambda 135300000 2706000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.65674e+03 1.18883e+04 2.47839e+01 6.73151e+01 -8.93791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36639e+04 -1.47070e+04 -1.23113e+05 3.08306e+04 -9.22824e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 9.62287e+00 2.10555e-04 DD step 135304999 load imb.: force 19.8% Step Time Lambda 135305000 2706100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09087e+03 1.18329e+04 2.52999e+01 6.25135e+01 -8.90715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36998e+04 -1.49210e+04 -1.22681e+05 3.07997e+04 -9.18810e+04 Temperature Pressure (bar) Constr. rmsd 3.01656e+02 -2.63308e+01 1.82936e-04 DD step 135309999 load imb.: force 23.4% Step Time Lambda 135310000 2706200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08887e+03 1.19232e+04 1.73058e+01 7.19393e+01 -8.90425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41034e+04 -1.50388e+04 -1.23083e+05 3.05057e+04 -9.25777e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 -1.09216e+02 1.89924e-04 DD step 135314999 load imb.: force 24.3% Step Time Lambda 135315000 2706300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14216e+03 1.16342e+04 3.29983e+00 8.82396e+01 -8.98722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35662e+04 -1.48899e+04 -1.23461e+05 3.08792e+04 -9.25813e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 3.83058e+01 1.99133e-04 DD step 135319999 load imb.: force 21.6% Step Time Lambda 135320000 2706400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94620e+03 1.19511e+04 1.73573e+01 6.62274e+01 -8.93215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41645e+04 -1.50386e+04 -1.23544e+05 3.07341e+04 -9.28097e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 1.62406e+01 2.00193e-04 DD step 135324999 load imb.: force 22.9% Step Time Lambda 135325000 2706500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00540e+03 1.20609e+04 2.99453e+00 6.25278e+01 -8.94337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36634e+04 -1.49670e+04 -1.22932e+05 3.07049e+04 -9.22274e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 3.89761e+01 2.05780e-04 DD step 135329999 load imb.: force 22.7% Step Time Lambda 135330000 2706600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97421e+03 1.18988e+04 1.26972e+01 5.55795e+01 -8.96420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39400e+04 -1.50239e+04 -1.23665e+05 3.02937e+04 -9.33710e+04 Temperature Pressure (bar) Constr. rmsd 2.96700e+02 4.52813e+01 1.91841e-04 DD step 135334999 load imb.: force 27.7% Step Time Lambda 135335000 2706700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02307e+03 1.20050e+04 1.21161e+01 5.44769e+01 -8.93145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49976e+04 -1.51700e+04 -1.24387e+05 3.06880e+04 -9.36995e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 -1.01645e+02 1.98305e-04 DD step 135339999 load imb.: force 22.6% Step Time Lambda 135340000 2706800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88500e+03 1.16693e+04 2.74155e+01 8.15268e+01 -8.91144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31012e+04 -1.49300e+04 -1.22482e+05 3.04948e+04 -9.19876e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 -4.38270e+00 2.00428e-04 DD step 135344999 load imb.: force 25.7% Step Time Lambda 135345000 2706900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05564e+03 1.18918e+04 1.98684e+01 7.32309e+01 -8.89716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37334e+04 -1.50888e+04 -1.22753e+05 3.06822e+04 -9.20712e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 -3.17380e+01 1.93462e-04 DD step 135349999 load imb.: force 20.4% Step Time Lambda 135350000 2707000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01251e+03 1.17043e+04 1.74586e+01 7.95123e+01 -8.88894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38384e+04 -1.49944e+04 -1.22908e+05 3.09696e+04 -9.19389e+04 Temperature Pressure (bar) Constr. rmsd 3.03320e+02 1.85797e+01 1.93084e-04 DD step 135354999 load imb.: force 24.4% Step Time Lambda 135355000 2707100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00273e+03 1.19790e+04 2.10789e+01 7.05663e+01 -8.88660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46329e+04 -1.51901e+04 -1.23616e+05 3.09314e+04 -9.26842e+04 Temperature Pressure (bar) Constr. rmsd 3.02945e+02 1.50300e+01 2.03857e-04 DD step 135359999 load imb.: force 26.2% Step Time Lambda 135360000 2707200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02229e+03 1.19041e+04 6.02684e+00 6.11955e+01 -8.90726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41397e+04 -1.51974e+04 -1.23416e+05 3.02142e+04 -9.32019e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 -1.70888e+01 1.90706e-04 DD step 135364999 load imb.: force 23.1% Step Time Lambda 135365000 2707300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09222e+03 1.18803e+04 8.23702e+00 5.48372e+01 -8.95139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39051e+04 -1.49358e+04 -1.23319e+05 3.04604e+04 -9.28588e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 -2.17867e+01 1.86195e-04 DD step 135369999 load imb.: force 18.5% Step Time Lambda 135370000 2707400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11418e+03 1.21025e+04 1.46834e+01 7.41596e+01 -8.89911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40795e+04 -1.50654e+04 -1.22831e+05 3.07105e+04 -9.21200e+04 Temperature Pressure (bar) Constr. rmsd 3.00782e+02 -1.55276e+01 1.87472e-04 DD step 135374999 load imb.: force 21.0% Step Time Lambda 135375000 2707500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01570e+03 1.20190e+04 2.00116e+01 4.53800e+01 -9.00346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40243e+04 -1.51292e+04 -1.24088e+05 3.10203e+04 -9.30677e+04 Temperature Pressure (bar) Constr. rmsd 3.03816e+02 -3.12764e+01 1.91731e-04 DD step 135379999 load imb.: force 23.7% Step Time Lambda 135380000 2707600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98529e+03 1.20441e+04 2.34360e+01 6.27105e+01 -8.95805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37196e+04 -1.50108e+04 -1.23195e+05 3.07793e+04 -9.24160e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -7.70975e+00 1.91576e-04 DD step 135384999 load imb.: force 24.5% Step Time Lambda 135385000 2707700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84479e+03 1.19302e+04 1.86071e+01 5.87555e+01 -8.94680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41999e+04 -1.49628e+04 -1.23778e+05 3.06244e+04 -9.31539e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 5.49008e+01 2.07782e-04 DD step 135389999 load imb.: force 23.7% Step Time Lambda 135390000 2707800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21883e+03 1.19549e+04 1.57905e+01 4.78300e+01 -8.95671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36859e+04 -1.50785e+04 -1.23094e+05 3.06885e+04 -9.24056e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -4.39221e+01 1.93096e-04 DD step 135394999 load imb.: force 22.0% Step Time Lambda 135395000 2707900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38760e+03 1.20123e+04 1.14910e+01 7.39177e+01 -8.91898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46675e+04 -1.51145e+04 -1.23486e+05 3.06000e+04 -9.28865e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -2.11092e+01 1.98824e-04 DD step 135399999 load imb.: force 19.4% Step Time Lambda 135400000 2708000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20770e+03 1.18387e+04 1.42826e+01 4.89889e+01 -8.93619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39600e+04 -1.51058e+04 -1.23318e+05 3.04022e+04 -9.29157e+04 Temperature Pressure (bar) Constr. rmsd 2.97763e+02 1.56683e+01 2.06531e-04 DD step 135404999 load imb.: force 24.4% Step Time Lambda 135405000 2708100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09097e+03 1.17838e+04 1.01998e+01 5.28169e+01 -8.94972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30054e+04 -1.49390e+04 -1.22504e+05 3.07976e+04 -9.17062e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 -5.94835e+01 1.99405e-04 DD step 135409999 load imb.: force 22.4% Step Time Lambda 135410000 2708200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08577e+03 1.18529e+04 1.41399e+01 8.74896e+01 -8.94370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33917e+04 -1.48504e+04 -1.22639e+05 3.05324e+04 -9.21065e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 1.88005e+01 1.92144e-04 DD step 135414999 load imb.: force 25.0% Step Time Lambda 135415000 2708300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05777e+03 1.19859e+04 2.22802e+01 6.29989e+01 -8.90874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39361e+04 -1.51390e+04 -1.23034e+05 3.07079e+04 -9.23257e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 -4.37690e+01 1.95055e-04 DD step 135419999 load imb.: force 22.1% Step Time Lambda 135420000 2708400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15063e+03 1.21379e+04 2.69083e+01 6.62945e+01 -8.86885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50072e+04 -1.50875e+04 -1.23401e+05 3.06015e+04 -9.27999e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 1.35665e+02 1.88056e-04 DD step 135424999 load imb.: force 21.6% Step Time Lambda 135425000 2708500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11296e+03 1.21944e+04 1.58136e+01 6.96916e+01 -8.93265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39781e+04 -1.50906e+04 -1.23002e+05 3.06048e+04 -9.23975e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 5.38008e+00 1.90205e-04 DD step 135429999 load imb.: force 26.7% Step Time Lambda 135430000 2708600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17186e+03 1.18511e+04 1.73427e+01 4.87205e+01 -8.95746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39695e+04 -1.51496e+04 -1.23605e+05 3.07759e+04 -9.28288e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 -3.65217e+01 1.88188e-04 DD step 135434999 load imb.: force 21.3% Step Time Lambda 135435000 2708700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02781e+03 1.20088e+04 1.96864e+01 5.55544e+01 -8.89056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36443e+04 -1.50568e+04 -1.22495e+05 3.07896e+04 -9.17052e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 -1.28111e+02 2.06478e-04 DD step 135439999 load imb.: force 25.7% Step Time Lambda 135440000 2708800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96261e+03 1.17813e+04 1.40102e+01 7.13659e+01 -8.88193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37473e+04 -1.48378e+04 -1.22575e+05 3.06554e+04 -9.19197e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -9.35378e+01 1.99294e-04 DD step 135444999 load imb.: force 24.0% Step Time Lambda 135445000 2708900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12032e+03 1.17217e+04 2.12840e+01 4.55795e+01 -8.94381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38695e+04 -1.49545e+04 -1.23353e+05 3.08828e+04 -9.24704e+04 Temperature Pressure (bar) Constr. rmsd 3.02470e+02 1.00980e+02 1.96813e-04 DD step 135449999 load imb.: force 23.0% Step Time Lambda 135450000 2709000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21423e+03 1.20796e+04 2.43189e+01 6.70486e+01 -8.90514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48010e+04 -1.51186e+04 -1.23586e+05 3.06480e+04 -9.29378e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 1.45206e+02 2.03259e-04 DD step 135454999 load imb.: force 23.9% Step Time Lambda 135455000 2709100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02163e+03 1.18322e+04 1.96933e+01 5.01783e+01 -8.91725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41403e+04 -1.50926e+04 -1.23482e+05 3.06651e+04 -9.28165e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 1.22734e+01 1.95598e-04 DD step 135459999 load imb.: force 27.3% Step Time Lambda 135460000 2709200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02937e+03 1.19524e+04 3.16800e+01 4.22692e+01 -9.01668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35951e+04 -1.49783e+04 -1.23684e+05 3.07766e+04 -9.29079e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 -3.65804e+01 2.04381e-04 DD step 135464999 load imb.: force 23.1% Step Time Lambda 135465000 2709300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19445e+03 1.20102e+04 1.77477e+01 5.92407e+01 -8.93354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43221e+04 -1.51461e+04 -1.23522e+05 3.03057e+04 -9.32164e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 1.16566e+01 1.91874e-04 DD step 135469999 load imb.: force 22.6% Step Time Lambda 135470000 2709400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07192e+03 1.15637e+04 1.60942e+01 5.91444e+01 -8.95440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34516e+04 -1.48761e+04 -1.23161e+05 3.02374e+04 -9.29234e+04 Temperature Pressure (bar) Constr. rmsd 2.96148e+02 6.94112e+01 1.91301e-04 DD step 135474999 load imb.: force 22.4% Step Time Lambda 135475000 2709500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93392e+03 1.17964e+04 2.52383e+01 4.61383e+01 -8.88895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39664e+04 -1.49051e+04 -1.22959e+05 3.07169e+04 -9.22424e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 7.43502e+00 1.91018e-04 DD step 135479999 load imb.: force 21.2% Step Time Lambda 135480000 2709600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00600e+03 1.19349e+04 3.08384e+01 5.50278e+01 -8.93147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45588e+04 -1.49004e+04 -1.23747e+05 3.08667e+04 -9.28804e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 -1.66205e+00 2.00841e-04 DD step 135484999 load imb.: force 24.2% Step Time Lambda 135485000 2709700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19972e+03 1.17703e+04 2.01184e+01 7.03091e+01 -8.94680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34125e+04 -1.50396e+04 -1.22860e+05 3.03994e+04 -9.24603e+04 Temperature Pressure (bar) Constr. rmsd 2.97735e+02 -8.59911e+01 1.76808e-04 DD step 135489999 load imb.: force 21.6% Step Time Lambda 135490000 2709800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10914e+03 1.18916e+04 1.90428e+01 5.49434e+01 -8.92144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43021e+04 -1.51786e+04 -1.23620e+05 3.10197e+04 -9.26007e+04 Temperature Pressure (bar) Constr. rmsd 3.03810e+02 1.30128e+02 2.00099e-04 DD step 135494999 load imb.: force 20.2% Step Time Lambda 135495000 2709900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17236e+03 1.14637e+04 2.39509e+01 6.21732e+01 -8.93861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31405e+04 -1.49800e+04 -1.22784e+05 3.07911e+04 -9.19933e+04 Temperature Pressure (bar) Constr. rmsd 3.01571e+02 -7.52898e+01 2.07757e-04 DD step 135499999 load imb.: force 20.4% Step Time Lambda 135500000 2710000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99137e+03 1.17679e+04 1.62788e+01 4.75106e+01 -8.95141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36973e+04 -1.49479e+04 -1.23336e+05 3.02876e+04 -9.30486e+04 Temperature Pressure (bar) Constr. rmsd 2.96640e+02 3.07695e+00 2.01703e-04 DD step 135504999 load imb.: force 22.1% Step Time Lambda 135505000 2710100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87649e+03 1.18601e+04 1.25114e+01 3.65755e+01 -8.91071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39087e+04 -1.49297e+04 -1.23160e+05 3.05229e+04 -9.26369e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 4.52130e+00 1.87138e-04 DD step 135509999 load imb.: force 23.7% Step Time Lambda 135510000 2710200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18604e+03 1.18639e+04 1.04367e+01 4.11511e+01 -8.93366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39768e+04 -1.51707e+04 -1.23383e+05 3.07211e+04 -9.26616e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 -3.63246e+01 2.04794e-04 DD step 135514999 load imb.: force 23.0% Step Time Lambda 135515000 2710300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08424e+03 1.17917e+04 2.01485e+01 4.38382e+01 -8.91842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38342e+04 -1.49446e+04 -1.23023e+05 3.11823e+04 -9.18408e+04 Temperature Pressure (bar) Constr. rmsd 3.05403e+02 6.42358e+01 2.01666e-04 DD step 135519999 load imb.: force 22.6% Step Time Lambda 135520000 2710400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85592e+03 1.18493e+04 7.38168e+00 6.56110e+01 -8.97407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34364e+04 -1.48129e+04 -1.23212e+05 3.08034e+04 -9.24084e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 -1.16012e+02 1.93308e-04 DD step 135524999 load imb.: force 23.9% Step Time Lambda 135525000 2710500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96542e+03 1.17349e+04 1.46135e+01 8.01197e+01 -8.93974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35928e+04 -1.48510e+04 -1.23046e+05 3.08024e+04 -9.22438e+04 Temperature Pressure (bar) Constr. rmsd 3.01682e+02 -3.91791e+01 1.90253e-04 DD step 135529999 load imb.: force 23.8% Step Time Lambda 135530000 2710600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99219e+03 1.18209e+04 1.04525e+01 4.78282e+01 -8.93388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38231e+04 -1.49709e+04 -1.23261e+05 3.03528e+04 -9.29086e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 -1.07868e+02 2.01950e-04 DD step 135534999 load imb.: force 24.9% Step Time Lambda 135535000 2710700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97998e+03 1.19187e+04 2.15022e+01 5.16145e+01 -8.97732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37458e+04 -1.51506e+04 -1.23698e+05 3.06500e+04 -9.30479e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 -2.73925e+01 1.94522e-04 DD step 135539999 load imb.: force 26.3% Step Time Lambda 135540000 2710800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88379e+03 1.18898e+04 1.29824e+01 5.03061e+01 -8.95446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39136e+04 -1.50801e+04 -1.23701e+05 3.07865e+04 -9.29149e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 -7.29070e+01 2.02247e-04 DD step 135544999 load imb.: force 22.8% Step Time Lambda 135545000 2710900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93933e+03 1.18610e+04 2.03705e+01 6.76523e+01 -8.95022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38970e+04 -1.50163e+04 -1.23527e+05 3.00493e+04 -9.34778e+04 Temperature Pressure (bar) Constr. rmsd 2.94306e+02 9.50930e-01 1.84038e-04 DD step 135549999 load imb.: force 26.3% Step Time Lambda 135550000 2711000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10065e+03 1.19537e+04 1.76782e+01 5.13546e+01 -8.96635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38679e+04 -1.50947e+04 -1.23503e+05 3.05831e+04 -9.29197e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 2.26814e+01 1.97320e-04 DD step 135554999 load imb.: force 23.8% Step Time Lambda 135555000 2711100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13079e+03 1.18036e+04 2.16963e+01 6.70495e+01 -9.00919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36141e+04 -1.50352e+04 -1.23718e+05 3.05110e+04 -9.32071e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 -6.08698e+00 1.89319e-04 DD step 135559999 load imb.: force 24.6% Step Time Lambda 135560000 2711200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10059e+03 1.19305e+04 2.33918e+01 8.13240e+01 -8.93087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37794e+04 -1.51349e+04 -1.23087e+05 3.02231e+04 -9.28641e+04 Temperature Pressure (bar) Constr. rmsd 2.96008e+02 7.83773e+01 1.90974e-04 DD step 135564999 load imb.: force 24.2% Step Time Lambda 135565000 2711300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98762e+03 1.17264e+04 3.15725e+01 7.82597e+01 -8.94380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38267e+04 -1.49705e+04 -1.23411e+05 3.04776e+04 -9.29338e+04 Temperature Pressure (bar) Constr. rmsd 2.98501e+02 3.19353e+01 1.92095e-04 DD step 135569999 load imb.: force 24.9% Step Time Lambda 135570000 2711400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96690e+03 1.19269e+04 1.42555e+01 6.89751e+01 -9.01200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37383e+04 -1.49168e+04 -1.23798e+05 3.06071e+04 -9.31909e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -3.52425e+01 1.95877e-04 DD step 135574999 load imb.: force 21.5% Step Time Lambda 135575000 2711500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09795e+03 1.18120e+04 1.92483e+01 4.90080e+01 -8.95314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36400e+04 -1.49273e+04 -1.23120e+05 3.07773e+04 -9.23431e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 7.04115e+01 1.90219e-04 DD step 135579999 load imb.: force 25.5% Step Time Lambda 135580000 2711600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16585e+03 1.17389e+04 2.02472e+01 4.98970e+01 -8.96220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39157e+04 -1.50912e+04 -1.23654e+05 3.02160e+04 -9.34380e+04 Temperature Pressure (bar) Constr. rmsd 2.95938e+02 -2.79304e+01 1.99055e-04 DD step 135584999 load imb.: force 21.8% Step Time Lambda 135585000 2711700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08284e+03 1.17553e+04 5.67817e+00 5.49566e+01 -8.90774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38580e+04 -1.50063e+04 -1.23043e+05 3.05392e+04 -9.25038e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -9.89575e+01 1.87816e-04 DD step 135589999 load imb.: force 20.6% Step Time Lambda 135590000 2711800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01152e+03 1.18602e+04 1.79613e+01 5.42548e+01 -8.90716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.50562e+04 -1.23275e+05 3.06096e+04 -9.26658e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -1.22691e+00 1.92124e-04 DD step 135594999 load imb.: force 24.0% Step Time Lambda 135595000 2711900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05773e+03 1.18040e+04 1.19513e+01 5.54064e+01 -8.94544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37343e+04 -1.49322e+04 -1.23192e+05 3.06831e+04 -9.25086e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 -6.65005e+01 1.88998e-04 DD step 135599999 load imb.: force 23.4% Step Time Lambda 135600000 2712000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14687e+03 1.19829e+04 2.96635e+01 5.61539e+01 -8.93504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41787e+04 -1.50673e+04 -1.23381e+05 3.04156e+04 -9.29653e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 4.49307e+01 1.96023e-04 DD step 135604999 load imb.: force 21.9% Step Time Lambda 135605000 2712100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99933e+03 1.20164e+04 1.22448e+01 7.22539e+01 -8.97814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40440e+04 -1.49103e+04 -1.23635e+05 3.10062e+04 -9.26292e+04 Temperature Pressure (bar) Constr. rmsd 3.03678e+02 4.61644e+00 1.98499e-04 DD step 135609999 load imb.: force 25.8% Step Time Lambda 135610000 2712200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74101e+03 1.22019e+04 2.27177e+01 7.62399e+01 -8.91306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45065e+04 -1.49876e+04 -1.23583e+05 3.04775e+04 -9.31054e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 6.33353e+01 1.90697e-04 DD step 135614999 load imb.: force 24.1% Step Time Lambda 135615000 2712300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08534e+03 1.16472e+04 8.45272e+00 3.78427e+01 -8.98511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32921e+04 -1.48408e+04 -1.23205e+05 3.06459e+04 -9.25592e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 2.27059e+00 2.08422e-04 DD step 135619999 load imb.: force 21.4% Step Time Lambda 135620000 2712400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02221e+03 1.17849e+04 1.94576e+01 7.95671e+01 -8.89108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43771e+04 -1.49711e+04 -1.23353e+05 3.05102e+04 -9.28426e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 2.72056e+01 1.89681e-04 DD step 135624999 load imb.: force 20.0% Step Time Lambda 135625000 2712500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16392e+03 1.19824e+04 1.02814e+01 5.86561e+01 -8.96690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38313e+04 -1.50596e+04 -1.23345e+05 3.05119e+04 -9.28327e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 -1.02637e+01 2.04465e-04 DD step 135629999 load imb.: force 23.3% Step Time Lambda 135630000 2712600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05679e+03 1.19052e+04 5.74694e+00 6.27709e+01 -8.94703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37731e+04 -1.50488e+04 -1.23262e+05 3.11479e+04 -9.21137e+04 Temperature Pressure (bar) Constr. rmsd 3.05066e+02 1.87990e+01 2.09962e-04 DD step 135634999 load imb.: force 21.0% Step Time Lambda 135635000 2712700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15114e+03 1.19052e+04 1.51261e+01 6.30454e+01 -8.94382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36001e+04 -1.50637e+04 -1.22967e+05 3.10892e+04 -9.18782e+04 Temperature Pressure (bar) Constr. rmsd 3.04491e+02 2.02338e+01 1.99184e-04 DD step 135639999 load imb.: force 19.9% Step Time Lambda 135640000 2712800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03485e+03 1.17998e+04 9.17891e+00 6.05281e+01 -8.88766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40247e+04 -1.49890e+04 -1.22986e+05 3.03523e+04 -9.26336e+04 Temperature Pressure (bar) Constr. rmsd 2.97274e+02 -1.78985e+01 1.95673e-04 DD step 135644999 load imb.: force 21.5% Step Time Lambda 135645000 2712900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21278e+03 1.19734e+04 1.71284e+01 7.27898e+01 -8.93473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43935e+04 -1.51464e+04 -1.23611e+05 3.09080e+04 -9.27031e+04 Temperature Pressure (bar) Constr. rmsd 3.02716e+02 8.68513e+01 1.99235e-04 DD step 135649999 load imb.: force 20.8% Step Time Lambda 135650000 2713000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04086e+03 1.17057e+04 1.67600e+01 5.95197e+01 -8.97127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31830e+04 -1.49539e+04 -1.23027e+05 3.03054e+04 -9.27214e+04 Temperature Pressure (bar) Constr. rmsd 2.96814e+02 -3.75541e+01 1.92965e-04 DD step 135654999 load imb.: force 23.2% Step Time Lambda 135655000 2713100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04393e+03 1.20671e+04 1.20106e+01 6.09108e+01 -8.95340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.48864e+04 -1.22990e+05 3.05419e+04 -9.24479e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 4.48685e+01 2.02132e-04 DD step 135659999 load imb.: force 24.0% Step Time Lambda 135660000 2713200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03573e+03 1.18712e+04 1.32994e+01 5.11882e+01 -8.92532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.50406e+04 -1.23873e+05 3.06858e+04 -9.31871e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 2.61131e+01 2.01072e-04 DD step 135664999 load imb.: force 22.2% Step Time Lambda 135665000 2713300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08676e+03 1.18099e+04 2.58110e+01 5.09927e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38325e+04 -1.49499e+04 -1.22951e+05 3.06245e+04 -9.23261e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 -1.15703e+01 2.00304e-04 DD step 135669999 load imb.: force 21.4% Step Time Lambda 135670000 2713400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00242e+03 1.19293e+04 1.90903e+01 6.19431e+01 -8.91132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40694e+04 -1.49563e+04 -1.23126e+05 3.08997e+04 -9.22264e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 7.60829e+01 2.05484e-04 DD step 135674999 load imb.: force 21.1% Step Time Lambda 135675000 2713500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77550e+03 1.17544e+04 2.51425e+01 4.90032e+01 -8.91300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34152e+04 -1.49657e+04 -1.22907e+05 3.07437e+04 -9.21632e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 -6.31387e+01 2.02605e-04 DD step 135679999 load imb.: force 26.2% Step Time Lambda 135680000 2713600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10218e+03 1.19832e+04 5.83587e+00 5.57812e+01 -8.94391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42992e+04 -1.51405e+04 -1.23732e+05 3.06284e+04 -9.31034e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -5.62903e+01 1.89432e-04 DD step 135684999 load imb.: force 20.3% Step Time Lambda 135685000 2713700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08242e+03 1.18051e+04 1.57013e+01 5.39052e+01 -8.95495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32422e+04 -1.49905e+04 -1.22825e+05 3.04396e+04 -9.23855e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 -9.83643e+01 1.96000e-04 Writing checkpoint, step 135685585 at Sun Apr 5 03:24:02 2015 DD step 135689999 load imb.: force 24.5% Step Time Lambda 135690000 2713800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80681e+03 1.18142e+04 1.89586e+01 5.87514e+01 -8.97819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38906e+04 -1.48862e+04 -1.23860e+05 3.02427e+04 -9.36173e+04 Temperature Pressure (bar) Constr. rmsd 2.96200e+02 -1.56535e+02 2.03017e-04 DD step 135694999 load imb.: force 22.6% Step Time Lambda 135695000 2713900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97517e+03 1.21785e+04 1.85116e+01 6.20529e+01 -8.91302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43400e+04 -1.50485e+04 -1.23284e+05 3.08665e+04 -9.24179e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 1.40394e+02 2.06681e-04 DD step 135699999 load imb.: force 23.8% Step Time Lambda 135700000 2714000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07498e+03 1.19594e+04 1.94960e+01 6.85583e+01 -8.94334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39290e+04 -1.50508e+04 -1.23291e+05 3.07631e+04 -9.25277e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 -4.57177e+01 1.97756e-04 DD step 135704999 load imb.: force 21.5% Step Time Lambda 135705000 2714100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03980e+03 1.19838e+04 1.26465e+01 6.02834e+01 -8.87174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42936e+04 -1.49950e+04 -1.22909e+05 3.09162e+04 -9.19932e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 -1.17040e+01 2.03523e-04 DD step 135709999 load imb.: force 21.1% Step Time Lambda 135710000 2714200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93030e+03 1.18134e+04 1.34130e+01 6.56155e+01 -8.91059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32809e+04 -1.49645e+04 -1.22528e+05 3.11196e+04 -9.14089e+04 Temperature Pressure (bar) Constr. rmsd 3.04789e+02 -4.05998e+01 1.99910e-04 DD step 135714999 load imb.: force 23.6% Step Time Lambda 135715000 2714300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90236e+03 1.18093e+04 9.69670e+00 7.92808e+01 -8.92595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38379e+04 -1.49744e+04 -1.23271e+05 3.11244e+04 -9.21468e+04 Temperature Pressure (bar) Constr. rmsd 3.04836e+02 4.05334e+01 2.01028e-04 DD step 135719999 load imb.: force 24.9% Step Time Lambda 135720000 2714400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14310e+03 1.16815e+04 2.28024e+01 5.53035e+01 -8.90851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39170e+04 -1.50317e+04 -1.23131e+05 3.02521e+04 -9.28790e+04 Temperature Pressure (bar) Constr. rmsd 2.96292e+02 -3.15473e+01 1.95588e-04 DD step 135724999 load imb.: force 27.4% Step Time Lambda 135725000 2714500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32898e+03 1.18912e+04 1.44696e+01 7.22825e+01 -8.97496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44698e+04 -1.51158e+04 -1.24028e+05 3.13584e+04 -9.26699e+04 Temperature Pressure (bar) Constr. rmsd 3.07128e+02 -3.00695e+01 1.92360e-04 DD step 135729999 load imb.: force 20.8% Step Time Lambda 135730000 2714600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89219e+03 1.18133e+04 1.53724e+01 6.68103e+01 -8.90619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38165e+04 -1.49269e+04 -1.23018e+05 3.05815e+04 -9.24362e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 3.54059e+00 2.01855e-04 DD step 135734999 load imb.: force 21.1% Step Time Lambda 135735000 2714700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24512e+03 1.17544e+04 2.05080e+01 6.43217e+01 -8.96245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35385e+04 -1.50057e+04 -1.23084e+05 3.02771e+04 -9.28072e+04 Temperature Pressure (bar) Constr. rmsd 2.96538e+02 1.51351e-01 2.05306e-04 DD step 135739999 load imb.: force 25.1% Step Time Lambda 135740000 2714800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93885e+03 1.18233e+04 2.19223e+01 6.05818e+01 -8.90453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40232e+04 -1.50163e+04 -1.23240e+05 3.07641e+04 -9.24760e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 7.45506e+01 1.92550e-04 DD step 135744999 load imb.: force 25.9% Step Time Lambda 135745000 2714900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05465e+03 1.18410e+04 2.99926e+01 8.09390e+01 -8.96712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37598e+04 -1.49705e+04 -1.23395e+05 3.08402e+04 -9.25547e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 -2.16674e+01 1.94964e-04 DD step 135749999 load imb.: force 25.2% Step Time Lambda 135750000 2715000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97855e+03 1.21351e+04 2.15805e+01 7.20749e+01 -8.87215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38702e+04 -1.51054e+04 -1.22490e+05 3.05141e+04 -9.19758e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 2.50084e+00 1.94285e-04 DD step 135754999 load imb.: force 23.9% Step Time Lambda 135755000 2715100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90852e+03 1.18883e+04 1.84129e+01 5.14808e+01 -8.88918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38172e+04 -1.49926e+04 -1.22835e+05 3.04069e+04 -9.24281e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 -1.53289e+00 1.93213e-04 DD step 135759999 load imb.: force 21.0% Step Time Lambda 135760000 2715200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94122e+03 1.18832e+04 1.96297e+01 5.57425e+01 -8.87644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33035e+04 -1.50464e+04 -1.22215e+05 3.08826e+04 -9.13319e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 1.89408e+01 2.04589e-04 DD step 135764999 load imb.: force 22.0% Step Time Lambda 135765000 2715300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07157e+03 1.19088e+04 2.19764e+01 5.49190e+01 -8.89887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36011e+04 -1.51369e+04 -1.22669e+05 3.05895e+04 -9.20799e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 -2.10527e+01 1.92169e-04 DD step 135769999 load imb.: force 21.3% Step Time Lambda 135770000 2715400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97144e+03 1.15210e+04 1.37769e+01 3.47525e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34839e+04 -1.49779e+04 -1.23298e+05 3.04094e+04 -9.28889e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 -4.11701e+01 2.00629e-04 DD step 135774999 load imb.: force 23.3% Step Time Lambda 135775000 2715500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17497e+03 1.19207e+04 1.51316e+01 5.58987e+01 -8.89237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43202e+04 -1.50561e+04 -1.23133e+05 3.04961e+04 -9.26373e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -6.01602e+01 1.92026e-04 DD step 135779999 load imb.: force 23.0% Step Time Lambda 135780000 2715600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87505e+03 1.19372e+04 1.01159e+01 3.42198e+01 -8.90482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41629e+04 -1.49654e+04 -1.23320e+05 3.07108e+04 -9.26091e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 -4.10006e+01 1.89065e-04 DD step 135784999 load imb.: force 27.0% Step Time Lambda 135785000 2715700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09229e+03 1.17156e+04 1.14884e+01 6.38447e+01 -8.94256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35082e+04 -1.50626e+04 -1.23113e+05 3.08619e+04 -9.22513e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 -9.26259e+00 1.99510e-04 DD step 135789999 load imb.: force 21.4% Step Time Lambda 135790000 2715800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17641e+03 1.20352e+04 2.22740e+01 6.42236e+01 -8.94952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40850e+04 -1.52297e+04 -1.23512e+05 3.04764e+04 -9.30355e+04 Temperature Pressure (bar) Constr. rmsd 2.98489e+02 -7.73722e+01 1.88565e-04 DD step 135794999 load imb.: force 25.0% Step Time Lambda 135795000 2715900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90293e+03 1.18108e+04 8.78430e+00 6.11073e+01 -8.94845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36694e+04 -1.49810e+04 -1.23351e+05 3.04211e+04 -9.29303e+04 Temperature Pressure (bar) Constr. rmsd 2.97947e+02 -2.44791e+01 1.94957e-04 DD step 135799999 load imb.: force 26.2% Step Time Lambda 135800000 2716000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11393e+03 1.18261e+04 1.15116e+01 6.14984e+01 -8.93213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37163e+04 -1.49702e+04 -1.22995e+05 3.08340e+04 -9.21607e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 4.33787e+01 1.89577e-04 DD step 135804999 load imb.: force 21.7% Step Time Lambda 135805000 2716100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16790e+03 1.14759e+04 1.04200e+01 6.19912e+01 -8.97529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36074e+04 -1.51412e+04 -1.23785e+05 3.07422e+04 -9.30431e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 6.59534e+01 1.93422e-04 DD step 135809999 load imb.: force 25.5% Step Time Lambda 135810000 2716200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86337e+03 1.19695e+04 1.12852e+01 6.32812e+01 -8.92241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38105e+04 -1.49151e+04 -1.23042e+05 3.06772e+04 -9.23652e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 -1.27597e+02 1.99084e-04 DD step 135814999 load imb.: force 21.9% Step Time Lambda 135815000 2716300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18094e+03 1.20492e+04 1.12426e+01 5.23403e+01 -8.95545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47780e+04 -1.51881e+04 -1.24227e+05 2.99246e+04 -9.43022e+04 Temperature Pressure (bar) Constr. rmsd 2.93085e+02 7.67207e+01 1.89321e-04 DD step 135819999 load imb.: force 21.1% Step Time Lambda 135820000 2716400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04067e+03 1.20576e+04 2.06612e+01 6.10806e+01 -8.93874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43099e+04 -1.51377e+04 -1.23655e+05 3.10736e+04 -9.25814e+04 Temperature Pressure (bar) Constr. rmsd 3.04338e+02 2.47131e+01 2.20559e-04 DD step 135824999 load imb.: force 23.4% Step Time Lambda 135825000 2716500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15786e+03 1.17915e+04 2.19559e+01 6.02045e+01 -8.94275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41323e+04 -1.50326e+04 -1.23561e+05 3.00749e+04 -9.34859e+04 Temperature Pressure (bar) Constr. rmsd 2.94557e+02 2.20912e+01 1.91763e-04 DD step 135829999 load imb.: force 26.1% Step Time Lambda 135830000 2716600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91198e+03 1.20065e+04 1.08310e+01 7.18288e+01 -8.86717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40432e+04 -1.49875e+04 -1.22701e+05 3.07159e+04 -9.19853e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 -1.09956e+01 2.06420e-04 DD step 135834999 load imb.: force 20.2% Step Time Lambda 135835000 2716700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98769e+03 1.19326e+04 3.05736e+01 5.68953e+01 -8.89786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43711e+04 -1.49945e+04 -1.23336e+05 3.07263e+04 -9.26102e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 -6.86795e+01 1.98649e-04 DD step 135839999 load imb.: force 23.5% Step Time Lambda 135840000 2716800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23052e+03 1.17220e+04 3.17281e+01 6.15582e+01 -8.93477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33466e+04 -1.49692e+04 -1.22618e+05 3.04453e+04 -9.21724e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 -2.02780e+01 1.92781e-04 DD step 135844999 load imb.: force 23.9% Step Time Lambda 135845000 2716900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17827e+03 1.19242e+04 1.15418e+01 6.88563e+01 -8.91841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37957e+04 -1.50364e+04 -1.22833e+05 3.00473e+04 -9.27860e+04 Temperature Pressure (bar) Constr. rmsd 2.94287e+02 1.45183e+01 1.94615e-04 DD step 135849999 load imb.: force 23.3% Step Time Lambda 135850000 2717000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03675e+03 1.19491e+04 1.23327e+01 5.52859e+01 -9.00374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38563e+04 -1.51418e+04 -1.23982e+05 3.06233e+04 -9.33587e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 -9.30831e+00 1.98492e-04 DD step 135854999 load imb.: force 25.0% Step Time Lambda 135855000 2717100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87879e+03 1.20297e+04 1.58134e+01 8.28153e+01 -8.91426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40594e+04 -1.49679e+04 -1.23163e+05 3.07441e+04 -9.24187e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 -3.48886e+01 1.81180e-04 DD step 135859999 load imb.: force 22.3% Step Time Lambda 135860000 2717200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82128e+03 1.19773e+04 2.03042e+01 7.63584e+01 -8.88572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44678e+04 -1.51002e+04 -1.23530e+05 3.05099e+04 -9.30201e+04 Temperature Pressure (bar) Constr. rmsd 2.98818e+02 4.97467e+01 2.03675e-04 DD step 135864999 load imb.: force 22.1% Step Time Lambda 135865000 2717300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11086e+03 1.17741e+04 2.58183e+01 6.25321e+01 -8.98597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36624e+04 -1.50743e+04 -1.23623e+05 3.07066e+04 -9.29164e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -5.53744e+01 1.93105e-04 DD step 135869999 load imb.: force 22.9% Step Time Lambda 135870000 2717400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06256e+03 1.19251e+04 2.66780e+01 6.05218e+01 -8.97433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38595e+04 -1.50754e+04 -1.23603e+05 3.03817e+04 -9.32216e+04 Temperature Pressure (bar) Constr. rmsd 2.97561e+02 6.02826e+01 2.03090e-04 DD step 135874999 load imb.: force 19.6% Step Time Lambda 135875000 2717500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07321e+03 1.19288e+04 2.44967e+01 5.16036e+01 -8.95376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41053e+04 -1.50271e+04 -1.23592e+05 3.06068e+04 -9.29852e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 -2.69716e+00 1.93791e-04 DD step 135879999 load imb.: force 23.6% Step Time Lambda 135880000 2717600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10611e+03 1.18249e+04 2.47193e+01 6.77905e+01 -8.93611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40912e+04 -1.49294e+04 -1.23358e+05 3.03135e+04 -9.30446e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 -3.78497e+01 1.92211e-04 DD step 135884999 load imb.: force 19.5% Step Time Lambda 135885000 2717700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96042e+03 1.18839e+04 1.67043e+01 5.30887e+01 -8.90308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42532e+04 -1.49402e+04 -1.23310e+05 3.10316e+04 -9.22785e+04 Temperature Pressure (bar) Constr. rmsd 3.03927e+02 1.36398e+02 1.93621e-04 DD step 135889999 load imb.: force 23.8% Step Time Lambda 135890000 2717800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14200e+03 1.19281e+04 2.35491e+01 6.82192e+01 -8.94520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42064e+04 -1.50514e+04 -1.23548e+05 3.07560e+04 -9.27920e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 -5.77613e+01 1.94433e-04 DD step 135894999 load imb.: force 21.4% Step Time Lambda 135895000 2717900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13425e+03 1.21213e+04 1.80983e+01 5.80685e+01 -8.90598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48215e+04 -1.51444e+04 -1.23694e+05 3.08931e+04 -9.28009e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 -9.39358e+01 1.99908e-04 DD step 135899999 load imb.: force 21.0% Step Time Lambda 135900000 2718000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94035e+03 1.21182e+04 8.33658e+00 5.91250e+01 -9.00398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37916e+04 -1.49847e+04 -1.23690e+05 3.10199e+04 -9.26701e+04 Temperature Pressure (bar) Constr. rmsd 3.03812e+02 -8.60060e+01 2.03292e-04 DD step 135904999 load imb.: force 24.8% Step Time Lambda 135905000 2718100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01746e+03 1.18848e+04 2.33457e+01 5.87236e+01 -8.96830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38715e+04 -1.51164e+04 -1.23686e+05 3.13073e+04 -9.23792e+04 Temperature Pressure (bar) Constr. rmsd 3.06627e+02 -3.83418e+01 1.99538e-04 DD step 135909999 load imb.: force 22.2% Step Time Lambda 135910000 2718200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12222e+03 1.19514e+04 1.67245e+01 4.93723e+01 -8.92536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40459e+04 -1.49709e+04 -1.23131e+05 3.04575e+04 -9.26732e+04 Temperature Pressure (bar) Constr. rmsd 2.98304e+02 3.87175e+01 1.96358e-04 DD step 135914999 load imb.: force 26.4% Step Time Lambda 135915000 2718300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15846e+03 1.18683e+04 1.83615e+01 8.46102e+01 -8.94395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44222e+04 -1.51102e+04 -1.23842e+05 3.05468e+04 -9.32954e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 -1.23046e+01 1.98651e-04 DD step 135919999 load imb.: force 23.1% Step Time Lambda 135920000 2718400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11763e+03 1.18754e+04 1.92461e+01 5.17029e+01 -8.90368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40222e+04 -1.50224e+04 -1.23018e+05 3.06646e+04 -9.23530e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 -1.65298e+00 2.02972e-04 DD step 135924999 load imb.: force 25.1% Step Time Lambda 135925000 2718500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85763e+03 1.15712e+04 2.51411e+01 5.20885e+01 -8.94635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35789e+04 -1.48143e+04 -1.23351e+05 3.05620e+04 -9.27886e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 1.12505e+01 1.95877e-04 DD step 135929999 load imb.: force 23.9% Step Time Lambda 135930000 2718600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01326e+03 1.17938e+04 1.70655e+01 5.94371e+01 -8.92504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35684e+04 -1.49544e+04 -1.22890e+05 3.02444e+04 -9.26452e+04 Temperature Pressure (bar) Constr. rmsd 2.96217e+02 -3.53466e+01 1.92623e-04 DD step 135934999 load imb.: force 23.1% Step Time Lambda 135935000 2718700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98799e+03 1.16905e+04 1.86213e+01 5.35943e+01 -8.89367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40691e+04 -1.50432e+04 -1.23298e+05 2.98574e+04 -9.34409e+04 Temperature Pressure (bar) Constr. rmsd 2.92426e+02 -6.13773e+00 1.87241e-04 DD step 135939999 load imb.: force 22.3% Step Time Lambda 135940000 2718800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82204e+03 1.19479e+04 1.62875e+01 4.99002e+01 -8.87925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41528e+04 -1.49282e+04 -1.23037e+05 3.03871e+04 -9.26503e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 -1.52316e+01 1.88953e-04 DD step 135944999 load imb.: force 23.4% Step Time Lambda 135945000 2718900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04044e+03 1.18151e+04 1.36726e+01 6.86455e+01 -8.93173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40497e+04 -1.51004e+04 -1.23529e+05 3.04305e+04 -9.30990e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 -1.40175e+01 1.95795e-04 DD step 135949999 load imb.: force 27.9% Step Time Lambda 135950000 2719000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03813e+03 1.18890e+04 1.18418e+01 5.86044e+01 -8.90978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37402e+04 -1.50583e+04 -1.22899e+05 3.05931e+04 -9.23056e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -3.21743e+01 2.06278e-04 DD step 135954999 load imb.: force 23.4% Step Time Lambda 135955000 2719100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16064e+03 1.19099e+04 1.43602e+01 7.67359e+01 -8.94569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45906e+04 -1.50061e+04 -1.23892e+05 3.05724e+04 -9.33197e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 5.16893e+01 2.03972e-04 DD step 135959999 load imb.: force 22.4% Step Time Lambda 135960000 2719200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12345e+03 1.20032e+04 2.03870e+01 6.44915e+01 -8.95566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36906e+04 -1.50427e+04 -1.23078e+05 3.04156e+04 -9.26628e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 -1.74299e+02 1.98241e-04 DD step 135964999 load imb.: force 27.2% Step Time Lambda 135965000 2719300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96975e+03 1.21081e+04 1.97540e+01 4.45112e+01 -8.93490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45473e+04 -1.50671e+04 -1.23821e+05 3.05108e+04 -9.33105e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 -1.61955e+01 2.03687e-04 DD step 135969999 load imb.: force 25.7% Step Time Lambda 135970000 2719400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87537e+03 1.19485e+04 1.63867e+01 4.15562e+01 -8.92910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44457e+04 -1.48858e+04 -1.23741e+05 3.08558e+04 -9.28849e+04 Temperature Pressure (bar) Constr. rmsd 3.02205e+02 1.80663e+01 1.98759e-04 DD step 135974999 load imb.: force 23.3% Step Time Lambda 135975000 2719500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91770e+03 1.19910e+04 3.89475e+01 5.50267e+01 -8.94782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.50495e+04 -1.23372e+05 3.05018e+04 -9.28704e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 9.90017e+01 2.08714e-04 DD step 135979999 load imb.: force 24.1% Step Time Lambda 135980000 2719600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94728e+03 1.17611e+04 1.39233e+01 5.58591e+01 -8.93913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36897e+04 -1.49265e+04 -1.23229e+05 3.08339e+04 -9.23954e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 -1.81138e+01 1.93684e-04 DD step 135984999 load imb.: force 23.0% Step Time Lambda 135985000 2719700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99953e+03 1.21103e+04 1.21152e+01 8.34727e+01 -8.96649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41274e+04 -1.51257e+04 -1.23712e+05 3.06206e+04 -9.30919e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -9.42884e+01 1.83581e-04 DD step 135989999 load imb.: force 22.9% Step Time Lambda 135990000 2719800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95384e+03 1.19901e+04 1.84010e+01 7.34977e+01 -8.91292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41423e+04 -1.50154e+04 -1.23251e+05 3.06406e+04 -9.26104e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 2.52192e+00 1.90256e-04 DD step 135994999 load imb.: force 24.4% Step Time Lambda 135995000 2719900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11539e+03 1.17649e+04 1.23740e+01 6.10687e+01 -8.92076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38962e+04 -1.50364e+04 -1.23187e+05 3.11247e+04 -9.20618e+04 Temperature Pressure (bar) Constr. rmsd 3.04839e+02 7.03486e+01 2.06056e-04 DD step 135999999 load imb.: force 20.7% Step Time Lambda 136000000 2720000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35117e+03 1.19626e+04 1.74798e+01 6.72438e+01 -8.91634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37575e+04 -1.51138e+04 -1.22636e+05 3.08229e+04 -9.18133e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 2.55876e+01 2.01979e-04 DD step 136004999 load imb.: force 21.3% Step Time Lambda 136005000 2720100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91519e+03 1.21192e+04 1.87366e+01 5.76210e+01 -8.93167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44954e+04 -1.51961e+04 -1.23897e+05 3.05461e+04 -9.33514e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 2.23784e+01 1.93298e-04 DD step 136009999 load imb.: force 23.0% Step Time Lambda 136010000 2720200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92542e+03 1.20533e+04 2.10366e+01 4.73129e+01 -8.86041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50034e+04 -1.51482e+04 -1.23709e+05 3.05713e+04 -9.31373e+04 Temperature Pressure (bar) Constr. rmsd 2.99419e+02 2.26241e+01 1.96822e-04 DD step 136014999 load imb.: force 20.4% Step Time Lambda 136015000 2720300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86117e+03 1.18662e+04 2.16249e+01 5.57655e+01 -8.94945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40163e+04 -1.49041e+04 -1.23610e+05 3.07071e+04 -9.29031e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -4.81222e+01 1.94975e-04 DD step 136019999 load imb.: force 24.5% Step Time Lambda 136020000 2720400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98384e+03 1.19826e+04 1.82298e+01 7.98180e+01 -8.94721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40297e+04 -1.50147e+04 -1.23452e+05 3.04076e+04 -9.30445e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 -8.66464e+00 1.92389e-04 DD step 136024999 load imb.: force 23.5% Step Time Lambda 136025000 2720500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18389e+03 1.19576e+04 3.71876e+01 6.45772e+01 -8.90394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41770e+04 -1.51104e+04 -1.23083e+05 3.06918e+04 -9.23917e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 2.29320e+01 2.00090e-04 DD step 136029999 load imb.: force 22.4% Step Time Lambda 136030000 2720600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09961e+03 1.18495e+04 1.88891e+01 5.90210e+01 -8.91959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44800e+04 -1.49193e+04 -1.23568e+05 3.07270e+04 -9.28410e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 3.67550e+01 2.05263e-04 DD step 136034999 load imb.: force 23.4% Step Time Lambda 136035000 2720700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18087e+03 1.18681e+04 1.21281e+01 7.42231e+01 -8.92752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44779e+04 -1.51670e+04 -1.23785e+05 3.05668e+04 -9.32180e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 1.60887e+01 1.94476e-04 DD step 136039999 load imb.: force 22.1% Step Time Lambda 136040000 2720800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06333e+03 1.18966e+04 1.49593e+01 6.42821e+01 -8.90727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42380e+04 -1.50143e+04 -1.23286e+05 3.06203e+04 -9.26656e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 5.95307e+01 1.89276e-04 DD step 136044999 load imb.: force 23.6% Step Time Lambda 136045000 2720900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86669e+03 1.19099e+04 8.59596e+00 4.99253e+01 -8.88378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36669e+04 -1.49725e+04 -1.22642e+05 3.09799e+04 -9.16623e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 1.75109e+01 1.95825e-04 DD step 136049999 load imb.: force 23.5% Step Time Lambda 136050000 2721000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21661e+03 1.18752e+04 1.77720e+01 6.14717e+01 -8.94256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39504e+04 -1.49393e+04 -1.23144e+05 3.10013e+04 -9.21429e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 9.58375e+00 1.96834e-04 DD step 136054999 load imb.: force 20.8% Step Time Lambda 136055000 2721100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98038e+03 1.18131e+04 3.53714e+01 5.18456e+01 -8.91958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41948e+04 -1.50075e+04 -1.23517e+05 3.05981e+04 -9.29193e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 -1.11045e+01 1.93578e-04 DD step 136059999 load imb.: force 22.2% Step Time Lambda 136060000 2721200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11122e+03 1.19253e+04 1.05828e+01 9.64618e+01 -8.94512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40132e+04 -1.50188e+04 -1.23340e+05 3.08120e+04 -9.25276e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 6.68208e+01 1.94401e-04 DD step 136064999 load imb.: force 20.4% Step Time Lambda 136065000 2721300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03990e+03 1.18667e+04 1.71291e+01 6.89869e+01 -8.88755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35865e+04 -1.50377e+04 -1.22507e+05 3.06877e+04 -9.18193e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 -5.15138e+01 1.94061e-04 DD step 136069999 load imb.: force 23.8% Step Time Lambda 136070000 2721400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11087e+03 1.19215e+04 2.09684e+01 5.64060e+01 -8.89986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43717e+04 -1.51589e+04 -1.23420e+05 3.06519e+04 -9.27677e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -3.05160e+01 1.94022e-04 DD step 136074999 load imb.: force 24.2% Step Time Lambda 136075000 2721500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03437e+03 1.20259e+04 2.74711e+01 4.99781e+01 -8.96745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35376e+04 -1.50644e+04 -1.23139e+05 3.05486e+04 -9.25902e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -7.97961e+01 1.90459e-04 DD step 136079999 load imb.: force 24.5% Step Time Lambda 136080000 2721600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96075e+03 1.19042e+04 7.53978e+00 5.80066e+01 -8.89376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43108e+04 -1.52291e+04 -1.23547e+05 3.04667e+04 -9.30804e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 7.94336e+00 1.91932e-04 DD step 136084999 load imb.: force 23.4% Step Time Lambda 136085000 2721700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97484e+03 1.16607e+04 1.86340e+01 6.02287e+01 -8.91964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35698e+04 -1.50720e+04 -1.23124e+05 3.05262e+04 -9.25975e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -2.83435e+01 1.91896e-04 DD step 136089999 load imb.: force 23.2% Step Time Lambda 136090000 2721800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03175e+03 1.19249e+04 3.32031e+01 5.86199e+01 -8.95380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35829e+04 -1.51030e+04 -1.23175e+05 3.06512e+04 -9.25241e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 3.89981e+01 1.93609e-04 DD step 136094999 load imb.: force 24.3% Step Time Lambda 136095000 2721900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38091e+03 1.18933e+04 1.79311e+01 6.35953e+01 -8.88540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43497e+04 -1.50322e+04 -1.22880e+05 3.06930e+04 -9.21871e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 2.77350e+01 1.92863e-04 DD step 136099999 load imb.: force 23.1% Step Time Lambda 136100000 2722000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87725e+03 1.19507e+04 2.46272e+01 5.15459e+01 -8.92826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40806e+04 -1.50078e+04 -1.23467e+05 3.04768e+04 -9.29901e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 2.15209e+01 2.03276e-04 DD step 136104999 load imb.: force 24.6% Step Time Lambda 136105000 2722100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21775e+03 1.20819e+04 1.56060e+01 4.94258e+01 -8.94174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41818e+04 -1.52235e+04 -1.23458e+05 3.09525e+04 -9.25056e+04 Temperature Pressure (bar) Constr. rmsd 3.03152e+02 -3.23222e+01 2.07037e-04 DD step 136109999 load imb.: force 21.7% Step Time Lambda 136110000 2722200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13771e+03 1.17381e+04 3.03660e+01 5.57654e+01 -8.99702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37397e+04 -1.51130e+04 -1.23861e+05 3.08059e+04 -9.30550e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 7.78480e+01 1.88599e-04 DD step 136114999 load imb.: force 22.3% Step Time Lambda 136115000 2722300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07194e+03 1.16525e+04 2.08105e+01 5.09210e+01 -8.89830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37560e+04 -1.48590e+04 -1.22802e+05 3.07100e+04 -9.20918e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 1.74037e+01 1.89431e-04 DD step 136119999 load imb.: force 22.7% Step Time Lambda 136120000 2722400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85427e+03 1.18700e+04 3.03452e+01 6.45042e+01 -8.90309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37524e+04 -1.49392e+04 -1.22903e+05 3.05070e+04 -9.23964e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 5.14223e+01 1.94184e-04 DD step 136124999 load imb.: force 21.1% Step Time Lambda 136125000 2722500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12512e+03 1.16421e+04 7.96414e+00 5.12832e+01 -8.90331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35496e+04 -1.49831e+04 -1.22739e+05 2.99128e+04 -9.28265e+04 Temperature Pressure (bar) Constr. rmsd 2.92969e+02 -4.13836e+01 1.88074e-04 DD step 136129999 load imb.: force 19.7% Step Time Lambda 136130000 2722600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13773e+03 1.17708e+04 1.66871e+01 6.08744e+01 -8.91599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36638e+04 -1.50209e+04 -1.22858e+05 3.04641e+04 -9.23943e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 -4.87670e+01 1.92710e-04 DD step 136134999 load imb.: force 21.7% Step Time Lambda 136135000 2722700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94453e+03 1.16836e+04 2.92822e+01 4.30721e+01 -8.94258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41635e+04 -1.48909e+04 -1.23780e+05 3.04831e+04 -9.32967e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 6.83437e+01 1.96440e-04 DD step 136139999 load imb.: force 21.8% Step Time Lambda 136140000 2722800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07101e+03 1.20497e+04 1.81986e+01 5.45496e+01 -8.90222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40599e+04 -1.51497e+04 -1.23038e+05 3.04666e+04 -9.25719e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 -7.09087e+01 1.94022e-04 DD step 136144999 load imb.: force 23.1% Step Time Lambda 136145000 2722900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14492e+03 1.17694e+04 1.67308e+01 4.94127e+01 -8.91107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.50481e+04 -1.23246e+05 3.05207e+04 -9.27257e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 2.39073e+01 2.06092e-04 Writing checkpoint, step 136149090 at Sun Apr 5 03:39:02 2015 DD step 136149999 load imb.: force 23.9% Step Time Lambda 136150000 2723000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96090e+03 1.21087e+04 1.01404e+01 6.09178e+01 -8.95842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37016e+04 -1.49963e+04 -1.23141e+05 3.07804e+04 -9.23609e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 9.73474e+01 2.05099e-04 DD step 136154999 load imb.: force 25.8% Step Time Lambda 136155000 2723100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92000e+03 1.18324e+04 2.11283e+01 5.82230e+01 -8.95832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40148e+04 -1.51000e+04 -1.23866e+05 3.07255e+04 -9.31409e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -1.30740e+02 2.05244e-04 DD step 136159999 load imb.: force 22.4% Step Time Lambda 136160000 2723200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03927e+03 1.19907e+04 3.96736e+01 4.74023e+01 -8.91673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39277e+04 -1.51552e+04 -1.23133e+05 3.06289e+04 -9.25042e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 -2.94322e+01 2.01907e-04 DD step 136164999 load imb.: force 24.7% Step Time Lambda 136165000 2723300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81578e+03 1.17663e+04 1.87523e+01 6.37321e+01 -8.96738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34552e+04 -1.49733e+04 -1.23438e+05 3.08089e+04 -9.26289e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -8.52420e+01 2.04215e-04 DD step 136169999 load imb.: force 26.8% Step Time Lambda 136170000 2723400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06256e+03 1.19592e+04 1.31668e+01 5.25672e+01 -8.94770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40428e+04 -1.51119e+04 -1.23544e+05 3.07324e+04 -9.28118e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 4.01890e+01 2.09699e-04 DD step 136174999 load imb.: force 28.5% Step Time Lambda 136175000 2723500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04894e+03 1.19130e+04 2.96697e+01 4.17109e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44576e+04 -1.50354e+04 -1.23743e+05 3.08435e+04 -9.28995e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 -1.19389e+02 1.94838e-04 DD step 136179999 load imb.: force 19.6% Step Time Lambda 136180000 2723600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98875e+03 1.18597e+04 9.58568e+00 4.04688e+01 -8.91735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39299e+04 -1.51502e+04 -1.23355e+05 3.09260e+04 -9.24291e+04 Temperature Pressure (bar) Constr. rmsd 3.02893e+02 4.20784e+01 1.96722e-04 DD step 136184999 load imb.: force 23.7% Step Time Lambda 136185000 2723700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93397e+03 1.16629e+04 1.87285e+01 4.94333e+01 -8.94792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35378e+04 -1.48302e+04 -1.23182e+05 3.05414e+04 -9.26407e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 3.17224e+01 1.98868e-04 DD step 136189999 load imb.: force 21.9% Step Time Lambda 136190000 2723800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05702e+03 1.19436e+04 1.39581e+01 5.45114e+01 -8.97906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37779e+04 -1.50651e+04 -1.23565e+05 3.02803e+04 -9.32843e+04 Temperature Pressure (bar) Constr. rmsd 2.96568e+02 2.57164e+01 1.91812e-04 DD step 136194999 load imb.: force 21.4% Step Time Lambda 136195000 2723900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09430e+03 1.19611e+04 1.34366e+01 5.09376e+01 -8.95500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39777e+04 -1.50719e+04 -1.23480e+05 3.03062e+04 -9.31736e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 -9.75972e+00 1.82620e-04 DD step 136199999 load imb.: force 24.0% Step Time Lambda 136200000 2724000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84979e+03 1.17973e+04 2.06921e+01 6.94896e+01 -8.92425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35281e+04 -1.49767e+04 -1.23010e+05 3.02918e+04 -9.27182e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 5.62476e+01 1.92324e-04 DD step 136204999 load imb.: force 24.8% Step Time Lambda 136205000 2724100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24757e+03 1.15872e+04 2.06332e+01 4.97991e+01 -8.94310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37631e+04 -1.49933e+04 -1.23282e+05 3.08852e+04 -9.23970e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 3.98059e+01 2.08767e-04 DD step 136209999 load imb.: force 20.3% Step Time Lambda 136210000 2724200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02534e+03 1.20049e+04 1.42947e+01 5.83141e+01 -8.91351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.51066e+04 -1.23751e+05 3.01956e+04 -9.35556e+04 Temperature Pressure (bar) Constr. rmsd 2.95739e+02 5.20573e+01 2.06072e-04 DD step 136214999 load imb.: force 21.7% Step Time Lambda 136215000 2724300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03584e+03 1.19792e+04 8.06518e+00 4.69256e+01 -8.98166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41315e+04 -1.50214e+04 -1.23899e+05 3.06663e+04 -9.32331e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -3.88041e+01 1.93827e-04 DD step 136219999 load imb.: force 24.5% Step Time Lambda 136220000 2724400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98210e+03 1.21276e+04 1.07300e+01 4.89395e+01 -8.97684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47795e+04 -1.50809e+04 -1.24459e+05 3.02364e+04 -9.42230e+04 Temperature Pressure (bar) Constr. rmsd 2.96139e+02 7.27723e+00 2.03641e-04 DD step 136224999 load imb.: force 21.3% Step Time Lambda 136225000 2724500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13363e+03 1.19583e+04 1.34630e+01 4.19574e+01 -8.92724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38619e+04 -1.49857e+04 -1.22973e+05 3.09813e+04 -9.19914e+04 Temperature Pressure (bar) Constr. rmsd 3.03434e+02 -5.70551e+01 1.98052e-04 DD step 136229999 load imb.: force 22.3% Step Time Lambda 136230000 2724600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18305e+03 1.19730e+04 1.15645e+01 6.09767e+01 -8.97716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42723e+04 -1.51553e+04 -1.23971e+05 3.06111e+04 -9.33596e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -2.95549e+01 2.05008e-04 DD step 136234999 load imb.: force 26.1% Step Time Lambda 136235000 2724700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22999e+03 1.19979e+04 2.31696e+01 7.96736e+01 -8.95464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37370e+04 -1.50340e+04 -1.22987e+05 3.08156e+04 -9.21711e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 -5.07780e+01 1.98720e-04 DD step 136239999 load imb.: force 21.4% Step Time Lambda 136240000 2724800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03523e+03 1.18426e+04 1.74298e+01 5.95340e+01 -8.89193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35016e+04 -1.50442e+04 -1.22510e+05 3.08033e+04 -9.17070e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 3.69155e+01 1.94167e-04 DD step 136244999 load imb.: force 25.2% Step Time Lambda 136245000 2724900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09268e+03 1.19732e+04 2.33324e+01 7.55450e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43014e+04 -1.51338e+04 -1.23592e+05 3.05936e+04 -9.29987e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -5.66663e+00 2.20691e-04 DD step 136249999 load imb.: force 21.1% Step Time Lambda 136250000 2725000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13693e+03 1.18619e+04 1.09759e+01 8.62953e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38759e+04 -1.50732e+04 -1.23415e+05 2.97665e+04 -9.36481e+04 Temperature Pressure (bar) Constr. rmsd 2.91536e+02 5.22572e+01 1.83462e-04 DD step 136254999 load imb.: force 27.1% Step Time Lambda 136255000 2725100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00555e+03 1.17911e+04 1.09163e+01 5.12855e+01 -8.91387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42439e+04 -1.49892e+04 -1.23513e+05 3.10238e+04 -9.24891e+04 Temperature Pressure (bar) Constr. rmsd 3.03851e+02 2.50084e+01 1.93720e-04 DD step 136259999 load imb.: force 23.9% Step Time Lambda 136260000 2725200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.19185e+04 1.53634e+01 6.78774e+01 -8.94774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41900e+04 -1.51701e+04 -1.23805e+05 3.08194e+04 -9.29854e+04 Temperature Pressure (bar) Constr. rmsd 3.01849e+02 1.07240e+02 1.93720e-04 DD step 136264999 load imb.: force 22.9% Step Time Lambda 136265000 2725300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04954e+03 1.17700e+04 1.05146e+01 6.62391e+01 -8.91305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39955e+04 -1.50119e+04 -1.23242e+05 3.00713e+04 -9.31704e+04 Temperature Pressure (bar) Constr. rmsd 2.94522e+02 3.63401e+01 2.06813e-04 DD step 136269999 load imb.: force 23.7% Step Time Lambda 136270000 2725400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08111e+03 1.18241e+04 1.85301e+01 6.01008e+01 -8.91712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36255e+04 -1.49125e+04 -1.22725e+05 3.06205e+04 -9.21048e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 5.64875e+01 2.09384e-04 DD step 136274999 load imb.: force 24.2% Step Time Lambda 136275000 2725500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15918e+03 1.20075e+04 1.82069e+01 6.96826e+01 -8.89919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39795e+04 -1.50913e+04 -1.22808e+05 3.09257e+04 -9.18823e+04 Temperature Pressure (bar) Constr. rmsd 3.02890e+02 -3.19199e+01 1.96992e-04 DD step 136279999 load imb.: force 22.7% Step Time Lambda 136280000 2725600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97516e+03 1.20954e+04 1.47297e+01 5.43640e+01 -8.92954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41423e+04 -1.50568e+04 -1.23355e+05 3.07506e+04 -9.26044e+04 Temperature Pressure (bar) Constr. rmsd 3.01175e+02 -1.20972e+02 2.02675e-04 DD step 136284999 load imb.: force 25.6% Step Time Lambda 136285000 2725700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85234e+03 1.19572e+04 1.76363e+01 8.61486e+01 -8.91972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46407e+04 -1.50778e+04 -1.24002e+05 3.11244e+04 -9.28779e+04 Temperature Pressure (bar) Constr. rmsd 3.04836e+02 1.26813e+02 1.94944e-04 DD step 136289999 load imb.: force 21.3% Step Time Lambda 136290000 2725800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09533e+03 1.18670e+04 1.12763e+01 5.97046e+01 -8.96387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39006e+04 -1.50143e+04 -1.23520e+05 3.08574e+04 -9.26630e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 8.26169e+01 1.96896e-04 DD step 136294999 load imb.: force 22.1% Step Time Lambda 136295000 2725900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01736e+03 1.19088e+04 3.02686e+01 6.62437e+01 -8.93502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42898e+04 -1.50929e+04 -1.23710e+05 3.05005e+04 -9.32097e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 3.23215e+01 1.94123e-04 DD step 136299999 load imb.: force 26.2% Step Time Lambda 136300000 2726000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09918e+03 1.18517e+04 1.31710e+01 1.05527e+02 -8.92668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39447e+04 -1.50798e+04 -1.23222e+05 3.06201e+04 -9.26017e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 3.94759e+01 1.99411e-04 DD step 136304999 load imb.: force 22.2% Step Time Lambda 136305000 2726100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99854e+03 1.19145e+04 1.95183e+01 6.89513e+01 -8.92468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33999e+04 -1.49128e+04 -1.22558e+05 3.05529e+04 -9.20050e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 -9.14196e+00 1.89210e-04 DD step 136309999 load imb.: force 19.6% Step Time Lambda 136310000 2726200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05509e+03 1.20668e+04 1.93616e+01 7.58814e+01 -8.92598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40522e+04 -1.51588e+04 -1.23254e+05 3.09962e+04 -9.22574e+04 Temperature Pressure (bar) Constr. rmsd 3.03581e+02 -4.81573e+00 2.04381e-04 DD step 136314999 load imb.: force 24.1% Step Time Lambda 136315000 2726300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17387e+03 1.19044e+04 1.65699e+01 5.82749e+01 -8.93421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42776e+04 -1.50838e+04 -1.23550e+05 3.07806e+04 -9.27698e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 3.76600e+01 2.02178e-04 DD step 136319999 load imb.: force 22.6% Step Time Lambda 136320000 2726400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22098e+03 1.18713e+04 1.19792e+01 7.22032e+01 -8.89805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37787e+04 -1.50055e+04 -1.22588e+05 3.06554e+04 -9.19329e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -3.25762e+01 2.02509e-04 DD step 136324999 load imb.: force 24.1% Step Time Lambda 136325000 2726500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88771e+03 1.19072e+04 2.11192e+01 6.76251e+01 -8.87089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40534e+04 -1.48663e+04 -1.22745e+05 3.03544e+04 -9.23905e+04 Temperature Pressure (bar) Constr. rmsd 2.97294e+02 4.19472e+01 1.79020e-04 DD step 136329999 load imb.: force 22.6% Step Time Lambda 136330000 2726600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08477e+03 1.18613e+04 3.39714e+01 6.67492e+01 -8.96252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41819e+04 -1.50855e+04 -1.23846e+05 3.04506e+04 -9.33951e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 7.27091e+01 1.95622e-04 DD step 136334999 load imb.: force 23.1% Step Time Lambda 136335000 2726700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05127e+03 1.21019e+04 1.21130e+01 5.84897e+01 -8.94225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48506e+04 -1.50787e+04 -1.24128e+05 3.02514e+04 -9.38767e+04 Temperature Pressure (bar) Constr. rmsd 2.96285e+02 -5.12394e+01 2.01993e-04 DD step 136339999 load imb.: force 23.4% Step Time Lambda 136340000 2726800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77789e+03 1.18447e+04 1.91809e+01 8.19289e+01 -8.88897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35593e+04 -1.48058e+04 -1.22531e+05 3.06119e+04 -9.19193e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -4.13383e+01 1.95651e-04 DD step 136344999 load imb.: force 22.1% Step Time Lambda 136345000 2726900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14955e+03 1.18915e+04 2.20079e+01 5.63183e+01 -8.91678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40574e+04 -1.50559e+04 -1.23162e+05 3.04169e+04 -9.27447e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 -3.89042e+01 2.03390e-04 DD step 136349999 load imb.: force 22.9% Step Time Lambda 136350000 2727000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00756e+03 1.18986e+04 2.28842e+01 5.49356e+01 -8.87487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44669e+04 -1.50338e+04 -1.23265e+05 3.09770e+04 -9.22884e+04 Temperature Pressure (bar) Constr. rmsd 3.03392e+02 -2.81091e+01 1.99224e-04 DD step 136354999 load imb.: force 22.4% Step Time Lambda 136355000 2727100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14290e+03 1.17615e+04 1.97180e+01 5.87098e+01 -8.90481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38128e+04 -1.49053e+04 -1.22783e+05 3.07134e+04 -9.20699e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 2.76156e+01 1.91760e-04 DD step 136359999 load imb.: force 24.3% Step Time Lambda 136360000 2727200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01256e+03 1.18769e+04 1.31266e+01 7.05711e+01 -8.98650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37683e+04 -1.48861e+04 -1.23546e+05 3.09883e+04 -9.25580e+04 Temperature Pressure (bar) Constr. rmsd 3.03503e+02 4.29152e+01 1.92232e-04 DD step 136364999 load imb.: force 21.9% Step Time Lambda 136365000 2727300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04224e+03 1.16779e+04 1.24156e+01 6.19427e+01 -8.93416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37718e+04 -1.50001e+04 -1.23319e+05 3.09429e+04 -9.23761e+04 Temperature Pressure (bar) Constr. rmsd 3.03058e+02 -2.26576e+01 1.94139e-04 DD step 136369999 load imb.: force 24.7% Step Time Lambda 136370000 2727400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01030e+03 1.17235e+04 1.74643e+01 6.97491e+01 -8.91404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35689e+04 -1.49482e+04 -1.22837e+05 3.09010e+04 -9.19355e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 1.14316e+02 2.06107e-04 DD step 136374999 load imb.: force 23.6% Step Time Lambda 136375000 2727500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96262e+03 1.20211e+04 3.02263e+01 5.87708e+01 -8.95194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38565e+04 -1.48739e+04 -1.23177e+05 3.04212e+04 -9.27559e+04 Temperature Pressure (bar) Constr. rmsd 2.97948e+02 5.12569e+01 2.00159e-04 DD step 136379999 load imb.: force 25.3% Step Time Lambda 136380000 2727600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13678e+03 1.19992e+04 1.96978e+01 6.78491e+01 -8.91910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42754e+04 -1.50928e+04 -1.23336e+05 3.10114e+04 -9.23242e+04 Temperature Pressure (bar) Constr. rmsd 3.03729e+02 -2.71515e+01 1.89879e-04 DD step 136384999 load imb.: force 21.7% Step Time Lambda 136385000 2727700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20764e+03 1.20454e+04 2.14396e+01 5.67636e+01 -8.92036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42969e+04 -1.52071e+04 -1.23376e+05 3.04709e+04 -9.29054e+04 Temperature Pressure (bar) Constr. rmsd 2.98435e+02 8.08855e+01 1.96519e-04 DD step 136389999 load imb.: force 24.7% Step Time Lambda 136390000 2727800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15085e+03 1.17235e+04 1.13343e+01 4.76892e+01 -8.95601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.50016e+04 -1.23555e+05 3.03632e+04 -9.31923e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 -1.00562e+01 1.90218e-04 DD step 136394999 load imb.: force 24.5% Step Time Lambda 136395000 2727900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92563e+03 1.18897e+04 1.56241e+01 7.15597e+01 -8.92272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36939e+04 -1.49980e+04 -1.23017e+05 3.09499e+04 -9.20667e+04 Temperature Pressure (bar) Constr. rmsd 3.03126e+02 -5.59629e+00 1.95257e-04 DD step 136399999 load imb.: force 21.0% Step Time Lambda 136400000 2728000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14291e+03 1.20465e+04 1.93808e+01 5.81316e+01 -8.95567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41851e+04 -1.51754e+04 -1.23650e+05 3.07594e+04 -9.28909e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 -8.13781e+01 1.87556e-04 DD step 136404999 load imb.: force 22.7% Step Time Lambda 136405000 2728100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05622e+03 1.19002e+04 2.80065e+01 7.93398e+01 -8.97333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41915e+04 -1.51564e+04 -1.24017e+05 3.02983e+04 -9.37192e+04 Temperature Pressure (bar) Constr. rmsd 2.96745e+02 2.14887e+01 1.91264e-04 DD step 136409999 load imb.: force 25.3% Step Time Lambda 136410000 2728200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97521e+03 1.17632e+04 1.63369e+01 5.17149e+01 -8.88417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41600e+04 -1.50004e+04 -1.23196e+05 3.06605e+04 -9.25351e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 1.38332e+01 1.99594e-04 DD step 136414999 load imb.: force 20.5% Step Time Lambda 136415000 2728300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99266e+03 1.20739e+04 1.39522e+01 7.72235e+01 -8.90529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43606e+04 -1.50856e+04 -1.23341e+05 3.02463e+04 -9.30950e+04 Temperature Pressure (bar) Constr. rmsd 2.96235e+02 1.30495e+02 1.89015e-04 DD step 136419999 load imb.: force 21.2% Step Time Lambda 136420000 2728400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27257e+03 1.17785e+04 1.64600e+01 6.23611e+01 -8.98612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33968e+04 -1.50892e+04 -1.23217e+05 3.07565e+04 -9.24609e+04 Temperature Pressure (bar) Constr. rmsd 3.01232e+02 -3.18191e+01 2.10065e-04 DD step 136424999 load imb.: force 28.6% Step Time Lambda 136425000 2728500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20157e+03 1.19087e+04 2.06894e+01 5.17298e+01 -8.90456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38144e+04 -1.51191e+04 -1.22796e+05 3.10728e+04 -9.17237e+04 Temperature Pressure (bar) Constr. rmsd 3.04330e+02 -4.39541e+01 2.04509e-04 DD step 136429999 load imb.: force 19.8% Step Time Lambda 136430000 2728600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81463e+03 1.19326e+04 1.50477e+01 5.12830e+01 -8.93682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.49183e+04 -1.23394e+05 3.06441e+04 -9.27499e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 3.90225e+01 1.95870e-04 DD step 136434999 load imb.: force 26.9% Step Time Lambda 136435000 2728700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02186e+03 1.19971e+04 9.69148e+00 4.74030e+01 -8.91256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42671e+04 -1.50139e+04 -1.23330e+05 3.08230e+04 -9.25075e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 1.54324e+01 1.85857e-04 DD step 136439999 load imb.: force 22.1% Step Time Lambda 136440000 2728800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02608e+03 1.17252e+04 1.73685e+01 5.71231e+01 -8.98052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39592e+04 -1.49639e+04 -1.23903e+05 3.07569e+04 -9.31456e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 -1.57558e+01 1.91550e-04 DD step 136444999 load imb.: force 24.9% Step Time Lambda 136445000 2728900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07674e+03 1.18770e+04 1.41694e+01 8.46912e+01 -8.94904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40821e+04 -1.50217e+04 -1.23542e+05 3.06489e+04 -9.28927e+04 Temperature Pressure (bar) Constr. rmsd 3.00178e+02 6.17673e+01 1.94168e-04 DD step 136449999 load imb.: force 22.1% Step Time Lambda 136450000 2729000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93030e+03 1.19453e+04 2.34644e+01 6.77780e+01 -8.89416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41010e+04 -1.50387e+04 -1.23114e+05 2.99371e+04 -9.31774e+04 Temperature Pressure (bar) Constr. rmsd 2.93207e+02 9.45526e+00 1.78134e-04 DD step 136454999 load imb.: force 25.6% Step Time Lambda 136455000 2729100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06518e+03 1.16794e+04 1.20934e+01 6.39603e+01 -8.92322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31886e+04 -1.48273e+04 -1.22427e+05 3.05651e+04 -9.18624e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 5.20432e+00 1.91866e-04 DD step 136459999 load imb.: force 19.7% Step Time Lambda 136460000 2729200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81097e+03 1.17575e+04 2.32908e+01 6.69728e+01 -8.86819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39748e+04 -1.49319e+04 -1.22930e+05 3.05125e+04 -9.24174e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 -3.75177e+01 1.87835e-04 DD step 136464999 load imb.: force 23.0% Step Time Lambda 136465000 2729300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97649e+03 1.17840e+04 2.27929e+01 3.73934e+01 -8.94675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34262e+04 -1.49745e+04 -1.23048e+05 3.07028e+04 -9.23447e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -5.50559e+01 1.96547e-04 DD step 136469999 load imb.: force 23.4% Step Time Lambda 136470000 2729400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93751e+03 1.19604e+04 1.48980e+01 4.94821e+01 -8.91406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38320e+04 -1.50317e+04 -1.23042e+05 3.12321e+04 -9.18098e+04 Temperature Pressure (bar) Constr. rmsd 3.05891e+02 -2.04852e+01 2.01940e-04 DD step 136474999 load imb.: force 23.3% Step Time Lambda 136475000 2729500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20405e+03 1.20528e+04 2.21233e+01 6.15166e+01 -8.92744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43066e+04 -1.51320e+04 -1.23373e+05 3.03542e+04 -9.30183e+04 Temperature Pressure (bar) Constr. rmsd 2.97293e+02 7.26458e+01 1.99984e-04 DD step 136479999 load imb.: force 26.3% Step Time Lambda 136480000 2729600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96270e+03 1.18200e+04 1.77456e+01 4.86442e+01 -8.94662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39596e+04 -1.50478e+04 -1.23625e+05 3.07344e+04 -9.28902e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 6.34801e-01 1.88238e-04 DD step 136484999 load imb.: force 21.4% Step Time Lambda 136485000 2729700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19585e+03 1.18225e+04 1.39565e+01 7.28124e+01 -8.96800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39459e+04 -1.50607e+04 -1.23581e+05 3.08238e+04 -9.27576e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 -4.00576e+01 1.87729e-04 DD step 136489999 load imb.: force 20.6% Step Time Lambda 136490000 2729800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31213e+03 1.19898e+04 2.16985e+01 6.29958e+01 -8.96072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48125e+04 -1.52485e+04 -1.24282e+05 3.08256e+04 -9.34560e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 6.00699e+01 2.04907e-04 DD step 136494999 load imb.: force 21.2% Step Time Lambda 136495000 2729900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03772e+03 1.20004e+04 1.97402e+01 5.59309e+01 -8.97619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35882e+04 -1.50400e+04 -1.23276e+05 3.10226e+04 -9.22536e+04 Temperature Pressure (bar) Constr. rmsd 3.03839e+02 -3.32986e+01 2.11325e-04 DD step 136499999 load imb.: force 21.3% Step Time Lambda 136500000 2730000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98445e+03 1.17914e+04 1.30383e+01 4.09503e+01 -8.86983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41541e+04 -1.50077e+04 -1.23030e+05 3.01509e+04 -9.28795e+04 Temperature Pressure (bar) Constr. rmsd 2.95301e+02 -1.26803e+01 2.01339e-04 DD step 136504999 load imb.: force 20.6% Step Time Lambda 136505000 2730100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16276e+03 1.18818e+04 9.26715e+00 6.79837e+01 -8.95299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40867e+04 -1.51010e+04 -1.23596e+05 3.07978e+04 -9.27979e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 1.12779e+01 2.07557e-04 DD step 136509999 load imb.: force 25.0% Step Time Lambda 136510000 2730200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04401e+03 1.19430e+04 1.69656e+01 6.73362e+01 -8.93544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41475e+04 -1.51668e+04 -1.23597e+05 3.06202e+04 -9.29772e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 4.16114e+01 1.89629e-04 DD step 136514999 load imb.: force 24.6% Step Time Lambda 136515000 2730300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10108e+03 1.16195e+04 3.43336e+01 5.33398e+01 -8.98680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33254e+04 -1.49326e+04 -1.23318e+05 3.03921e+04 -9.29257e+04 Temperature Pressure (bar) Constr. rmsd 2.97663e+02 -9.18063e+01 1.99609e-04 DD step 136519999 load imb.: force 23.9% Step Time Lambda 136520000 2730400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31421e+03 1.18217e+04 3.40069e+01 6.66654e+01 -8.87107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42097e+04 -1.50882e+04 -1.22772e+05 3.12356e+04 -9.15365e+04 Temperature Pressure (bar) Constr. rmsd 3.05925e+02 5.63487e+01 2.06501e-04 DD step 136524999 load imb.: force 23.8% Step Time Lambda 136525000 2730500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91054e+03 1.19134e+04 2.48921e+01 7.21506e+01 -8.94291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41226e+04 -1.50044e+04 -1.23635e+05 3.05560e+04 -9.30791e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 4.70851e+01 1.98109e-04 DD step 136529999 load imb.: force 21.8% Step Time Lambda 136530000 2730600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12984e+03 1.19607e+04 1.00478e+01 5.63901e+01 -8.96262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37285e+04 -1.51356e+04 -1.23333e+05 3.05836e+04 -9.27497e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 -1.82597e+01 1.93281e-04 DD step 136534999 load imb.: force 23.8% Step Time Lambda 136535000 2730700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27821e+03 1.20045e+04 3.10632e+01 6.09874e+01 -8.97541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38178e+04 -1.51848e+04 -1.23382e+05 3.03011e+04 -9.30809e+04 Temperature Pressure (bar) Constr. rmsd 2.96772e+02 -8.52308e+01 1.89303e-04 DD step 136539999 load imb.: force 22.4% Step Time Lambda 136540000 2730800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11789e+03 1.18832e+04 1.78981e+01 7.65336e+01 -8.94376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37284e+04 -1.50765e+04 -1.23147e+05 3.03865e+04 -9.27605e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 -3.11096e+01 1.87204e-04 DD step 136544999 load imb.: force 20.0% Step Time Lambda 136545000 2730900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12872e+03 1.18363e+04 1.98356e+01 6.47979e+01 -8.92035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36156e+04 -1.50991e+04 -1.22868e+05 3.08336e+04 -9.20348e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 5.67025e+01 1.96779e-04 DD step 136549999 load imb.: force 26.5% Step Time Lambda 136550000 2731000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93394e+03 1.21676e+04 1.88065e+01 1.05702e+02 -8.91186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47092e+04 -1.51692e+04 -1.23771e+05 3.01761e+04 -9.35948e+04 Temperature Pressure (bar) Constr. rmsd 2.95548e+02 1.01732e+01 1.93925e-04 DD step 136554999 load imb.: force 22.7% Step Time Lambda 136555000 2731100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13400e+03 1.20736e+04 1.35743e+01 6.90930e+01 -8.97372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43688e+04 -1.52717e+04 -1.24087e+05 3.04103e+04 -9.36771e+04 Temperature Pressure (bar) Constr. rmsd 2.97841e+02 -3.90741e+01 1.91843e-04 DD step 136559999 load imb.: force 21.7% Step Time Lambda 136560000 2731200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88553e+03 1.16225e+04 2.49207e+01 7.83130e+01 -8.88627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35095e+04 -1.48233e+04 -1.22584e+05 3.08749e+04 -9.17094e+04 Temperature Pressure (bar) Constr. rmsd 3.02392e+02 2.68947e+01 2.02197e-04 DD step 136564999 load imb.: force 21.8% Step Time Lambda 136565000 2731300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14282e+03 1.20039e+04 1.47981e+01 6.54231e+01 -8.99760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44262e+04 -1.52178e+04 -1.24393e+05 3.07406e+04 -9.36526e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 1.03735e+01 1.99107e-04 DD step 136569999 load imb.: force 22.6% Step Time Lambda 136570000 2731400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95597e+03 1.19385e+04 1.71907e+01 4.83037e+01 -8.95297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38240e+04 -1.49315e+04 -1.23325e+05 3.05861e+04 -9.27391e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 -5.14549e+00 2.18639e-04 DD step 136574999 load imb.: force 21.5% Step Time Lambda 136575000 2731500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24155e+03 1.18915e+04 1.53324e+01 4.82181e+01 -8.99230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37704e+04 -1.51308e+04 -1.23628e+05 3.05192e+04 -9.31085e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 -4.91040e+01 1.95874e-04 DD step 136579999 load imb.: force 25.8% Step Time Lambda 136580000 2731600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97850e+03 1.19006e+04 2.25618e+01 4.84943e+01 -8.88750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46222e+04 -1.50009e+04 -1.23548e+05 3.10510e+04 -9.24970e+04 Temperature Pressure (bar) Constr. rmsd 3.04117e+02 8.52023e+01 2.08482e-04 DD step 136584999 load imb.: force 22.1% Step Time Lambda 136585000 2731700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06588e+03 1.18492e+04 2.30404e+01 4.03377e+01 -8.92171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37543e+04 -1.49533e+04 -1.22946e+05 3.07062e+04 -9.22400e+04 Temperature Pressure (bar) Constr. rmsd 3.00740e+02 -9.35537e+01 1.89087e-04 DD step 136589999 load imb.: force 20.3% Step Time Lambda 136590000 2731800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01821e+03 1.19065e+04 1.09011e+01 7.05871e+01 -8.93139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40310e+04 -1.50791e+04 -1.23418e+05 3.05966e+04 -9.28212e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 -5.82683e+01 2.02673e-04 DD step 136594999 load imb.: force 24.3% Step Time Lambda 136595000 2731900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.18563e+04 7.44757e+00 6.62403e+01 -8.94771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42026e+04 -1.49022e+04 -1.23533e+05 3.10664e+04 -9.24666e+04 Temperature Pressure (bar) Constr. rmsd 3.04268e+02 1.88156e+01 1.92612e-04 DD step 136599999 load imb.: force 22.9% Step Time Lambda 136600000 2732000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10429e+03 1.16855e+04 1.86947e+01 6.15350e+01 -8.90268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33126e+04 -1.48949e+04 -1.22364e+05 3.11668e+04 -9.11975e+04 Temperature Pressure (bar) Constr. rmsd 3.05251e+02 6.73847e+01 2.06009e-04 DD step 136604999 load imb.: force 19.8% Step Time Lambda 136605000 2732100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15778e+03 1.21069e+04 1.74914e+01 5.33283e+01 -8.95819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40889e+04 -1.51303e+04 -1.23466e+05 3.01897e+04 -9.32759e+04 Temperature Pressure (bar) Constr. rmsd 2.95681e+02 -1.52963e+01 1.95498e-04 DD step 136609999 load imb.: force 20.9% Step Time Lambda 136610000 2732200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08966e+03 1.19524e+04 1.47528e+01 5.50614e+01 -8.94220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39223e+04 -1.49876e+04 -1.23220e+05 3.05291e+04 -9.26909e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 1.56612e+01 1.88286e-04 Writing checkpoint, step 136613005 at Sun Apr 5 03:54:02 2015 DD step 136614999 load imb.: force 23.1% Step Time Lambda 136615000 2732300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00978e+03 1.17773e+04 1.90482e+01 5.77931e+01 -8.96300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31861e+04 -1.49529e+04 -1.22905e+05 3.04614e+04 -9.24437e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 -7.31133e+01 1.99426e-04 DD step 136619999 load imb.: force 24.3% Step Time Lambda 136620000 2732400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95035e+03 1.19688e+04 7.05658e+00 3.67923e+01 -8.97098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38744e+04 -1.50928e+04 -1.23714e+05 3.10818e+04 -9.26322e+04 Temperature Pressure (bar) Constr. rmsd 3.04419e+02 1.74176e+01 2.02330e-04 DD step 136624999 load imb.: force 25.9% Step Time Lambda 136625000 2732500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28898e+03 1.17604e+04 1.18354e+01 6.68939e+01 -8.99011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40330e+04 -1.50870e+04 -1.23893e+05 3.06405e+04 -9.32525e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 2.40159e+01 1.98735e-04 DD step 136629999 load imb.: force 22.1% Step Time Lambda 136630000 2732600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13646e+03 1.20495e+04 2.83131e+01 5.80485e+01 -8.90275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43608e+04 -1.51064e+04 -1.23222e+05 3.09075e+04 -9.23148e+04 Temperature Pressure (bar) Constr. rmsd 3.02711e+02 1.34114e+02 1.99022e-04 DD step 136634999 load imb.: force 21.4% Step Time Lambda 136635000 2732700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02188e+03 1.18276e+04 1.37508e+01 7.65749e+01 -8.93817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36682e+04 -1.49694e+04 -1.23080e+05 3.05914e+04 -9.24881e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 8.23720e+01 1.96633e-04 DD step 136639999 load imb.: force 22.2% Step Time Lambda 136640000 2732800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99894e+03 1.16296e+04 1.03327e+01 6.45770e+01 -8.90930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38888e+04 -1.48795e+04 -1.23158e+05 3.11072e+04 -9.20507e+04 Temperature Pressure (bar) Constr. rmsd 3.04668e+02 -3.96245e+01 2.03391e-04 DD step 136644999 load imb.: force 21.2% Step Time Lambda 136645000 2732900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22751e+03 1.20883e+04 1.19860e+01 6.35322e+01 -8.94024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40179e+04 -1.51793e+04 -1.23208e+05 3.07706e+04 -9.24377e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -5.44978e+01 2.03419e-04 DD step 136649999 load imb.: force 26.6% Step Time Lambda 136650000 2733000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97693e+03 1.19605e+04 2.38533e+01 4.83691e+01 -8.86513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42127e+04 -1.50749e+04 -1.22929e+05 3.03919e+04 -9.25373e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 1.45789e+01 1.99041e-04 DD step 136654999 load imb.: force 19.7% Step Time Lambda 136655000 2733100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96308e+03 1.17731e+04 5.49787e+00 6.98996e+01 -8.91836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35840e+04 -1.49111e+04 -1.22867e+05 3.03926e+04 -9.24745e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 -3.28643e+01 2.00030e-04 DD step 136659999 load imb.: force 23.2% Step Time Lambda 136660000 2733200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09201e+03 1.18853e+04 1.36809e+01 5.06038e+01 -8.96189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43499e+04 -1.51293e+04 -1.24057e+05 3.03111e+04 -9.37454e+04 Temperature Pressure (bar) Constr. rmsd 2.96870e+02 1.04584e+02 1.99456e-04 DD step 136664999 load imb.: force 22.8% Step Time Lambda 136665000 2733300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93845e+03 1.19259e+04 2.25035e+01 6.91784e+01 -8.91974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.50146e+04 -1.23502e+05 3.05494e+04 -9.29527e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 7.27435e+01 1.87834e-04 DD step 136669999 load imb.: force 20.6% Step Time Lambda 136670000 2733400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93227e+03 1.18708e+04 1.62539e+01 4.22234e+01 -8.91111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41705e+04 -1.50147e+04 -1.23435e+05 3.08656e+04 -9.25691e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 2.21104e+01 1.95814e-04 DD step 136674999 load imb.: force 22.3% Step Time Lambda 136675000 2733500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90907e+03 1.20284e+04 2.07655e+01 6.46574e+01 -9.00010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33749e+04 -1.49875e+04 -1.23341e+05 3.06576e+04 -9.26830e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 -3.90712e+01 2.07479e-04 DD step 136679999 load imb.: force 25.1% Step Time Lambda 136680000 2733600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10888e+03 1.20386e+04 2.08497e+01 5.09287e+01 -8.93393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42300e+04 -1.51089e+04 -1.23459e+05 3.04720e+04 -9.29868e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 -1.67580e+00 1.99217e-04 DD step 136684999 load imb.: force 21.9% Step Time Lambda 136685000 2733700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98549e+03 1.20149e+04 2.69646e+01 4.65920e+01 -8.94174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41278e+04 -1.50776e+04 -1.23549e+05 3.13119e+04 -9.22370e+04 Temperature Pressure (bar) Constr. rmsd 3.06672e+02 -1.07087e+02 2.03726e-04 DD step 136689999 load imb.: force 22.6% Step Time Lambda 136690000 2733800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03407e+03 1.17922e+04 7.85241e+00 5.87739e+01 -8.98100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39006e+04 -1.49562e+04 -1.23774e+05 3.10698e+04 -9.27041e+04 Temperature Pressure (bar) Constr. rmsd 3.04301e+02 6.63638e+01 1.94730e-04 DD step 136694999 load imb.: force 23.4% Step Time Lambda 136695000 2733900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94882e+03 1.18973e+04 2.47575e+01 6.38791e+01 -8.96888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37353e+04 -1.50662e+04 -1.23555e+05 3.05315e+04 -9.30239e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 -4.94392e+01 1.87711e-04 DD step 136699999 load imb.: force 24.3% Step Time Lambda 136700000 2734000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06948e+03 1.19323e+04 1.33887e+01 6.70156e+01 -8.97671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41007e+04 -1.50202e+04 -1.23806e+05 3.08607e+04 -9.29450e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 4.11004e+01 1.96333e-04 DD step 136704999 load imb.: force 24.6% Step Time Lambda 136705000 2734100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27754e+03 1.19830e+04 4.59103e+00 7.73182e+01 -8.95064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41451e+04 -1.52264e+04 -1.23535e+05 3.06206e+04 -9.29149e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 1.47187e+02 2.09029e-04 DD step 136709999 load imb.: force 20.5% Step Time Lambda 136710000 2734200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01409e+03 1.20786e+04 1.71086e+01 6.23782e+01 -9.01367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43093e+04 -1.51030e+04 -1.24377e+05 3.01830e+04 -9.41939e+04 Temperature Pressure (bar) Constr. rmsd 2.95615e+02 -8.08073e+01 1.90674e-04 DD step 136714999 load imb.: force 21.0% Step Time Lambda 136715000 2734300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05308e+03 1.18051e+04 2.84313e+01 8.98815e+01 -8.92323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44271e+04 -1.51019e+04 -1.23785e+05 3.09817e+04 -9.28031e+04 Temperature Pressure (bar) Constr. rmsd 3.03438e+02 7.89110e+01 2.03603e-04 DD step 136719999 load imb.: force 23.0% Step Time Lambda 136720000 2734400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06419e+03 1.17935e+04 4.42895e+01 4.23435e+01 -8.94798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40232e+04 -1.50405e+04 -1.23599e+05 3.04417e+04 -9.31575e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 8.19211e+00 2.02514e-04 DD step 136724999 load imb.: force 21.7% Step Time Lambda 136725000 2734500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21151e+03 1.20488e+04 1.71968e+01 7.78316e+01 -8.97516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39638e+04 -1.51456e+04 -1.23506e+05 3.08606e+04 -9.26450e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 -8.49169e+01 2.03096e-04 DD step 136729999 load imb.: force 26.8% Step Time Lambda 136730000 2734600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03254e+03 1.19939e+04 2.29120e+01 5.54581e+01 -8.95686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40101e+04 -1.49552e+04 -1.23429e+05 3.06696e+04 -9.27595e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 2.21861e+01 1.96932e-04 DD step 136734999 load imb.: force 22.0% Step Time Lambda 136735000 2734700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27698e+03 1.20087e+04 2.74983e+01 5.19485e+01 -8.98883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33118e+04 -1.50931e+04 -1.22928e+05 3.06113e+04 -9.23168e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -2.50523e+01 1.89709e-04 DD step 136739999 load imb.: force 23.7% Step Time Lambda 136740000 2734800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07503e+03 1.19897e+04 2.40313e+01 6.13408e+01 -8.89545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47023e+04 -1.51279e+04 -1.23635e+05 3.12378e+04 -9.23968e+04 Temperature Pressure (bar) Constr. rmsd 3.05946e+02 -4.02626e+01 1.93683e-04 DD step 136744999 load imb.: force 24.3% Step Time Lambda 136745000 2734900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11587e+03 1.19461e+04 1.98060e+01 7.39966e+01 -8.89199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41906e+04 -1.49263e+04 -1.22881e+05 3.10942e+04 -9.17868e+04 Temperature Pressure (bar) Constr. rmsd 3.04540e+02 5.96605e+00 1.91879e-04 DD step 136749999 load imb.: force 23.1% Step Time Lambda 136750000 2735000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13343e+03 1.21189e+04 1.76540e+01 7.81045e+01 -8.90346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43743e+04 -1.52221e+04 -1.23283e+05 3.06898e+04 -9.25931e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 -8.89173e+00 1.87652e-04 DD step 136754999 load imb.: force 28.8% Step Time Lambda 136755000 2735100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06573e+03 1.19233e+04 1.77699e+01 5.90618e+01 -8.98257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42836e+04 -1.50509e+04 -1.24094e+05 3.08160e+04 -9.32783e+04 Temperature Pressure (bar) Constr. rmsd 3.01816e+02 -3.49576e+01 2.05287e-04 DD step 136759999 load imb.: force 22.6% Step Time Lambda 136760000 2735200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02779e+03 1.18032e+04 1.43985e+01 5.20509e+01 -8.93158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37242e+04 -1.50698e+04 -1.23212e+05 3.07695e+04 -9.24428e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 -1.46857e+01 2.07102e-04 DD step 136764999 load imb.: force 24.0% Step Time Lambda 136765000 2735300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99500e+03 1.16080e+04 1.19417e+01 4.58498e+01 -8.97192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32647e+04 -1.49072e+04 -1.23230e+05 3.07090e+04 -9.25212e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 5.13070e+01 1.92073e-04 DD step 136769999 load imb.: force 22.4% Step Time Lambda 136770000 2735400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30823e+03 1.19249e+04 2.98090e+01 5.66205e+01 -8.91475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46497e+04 -1.50855e+04 -1.23563e+05 3.05686e+04 -9.29946e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 2.03007e+01 1.92984e-04 DD step 136774999 load imb.: force 22.2% Step Time Lambda 136775000 2735500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86894e+03 1.19676e+04 1.47539e+01 4.75865e+01 -8.91270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42583e+04 -1.51140e+04 -1.23600e+05 3.04399e+04 -9.31605e+04 Temperature Pressure (bar) Constr. rmsd 2.98131e+02 3.06887e+01 1.89227e-04 DD step 136779999 load imb.: force 23.3% Step Time Lambda 136780000 2735600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15249e+03 1.17768e+04 1.65839e+01 5.68989e+01 -8.91925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34055e+04 -1.48380e+04 -1.22433e+05 3.05120e+04 -9.19212e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 -5.68564e+00 1.97377e-04 DD step 136784999 load imb.: force 20.4% Step Time Lambda 136785000 2735700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10325e+03 1.17529e+04 1.98607e+01 6.28080e+01 -8.92078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42018e+04 -1.50520e+04 -1.23523e+05 3.10141e+04 -9.25086e+04 Temperature Pressure (bar) Constr. rmsd 3.03755e+02 6.59949e+00 1.95636e-04 DD step 136789999 load imb.: force 22.5% Step Time Lambda 136790000 2735800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95468e+03 1.19398e+04 1.93667e+01 7.61653e+01 -8.92602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44426e+04 -1.51009e+04 -1.23814e+05 3.05092e+04 -9.33044e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 4.65243e+01 2.11211e-04 DD step 136794999 load imb.: force 26.1% Step Time Lambda 136795000 2735900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10979e+03 1.18484e+04 1.52248e+01 7.64063e+01 -8.93347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36742e+04 -1.49450e+04 -1.22904e+05 3.03019e+04 -9.26021e+04 Temperature Pressure (bar) Constr. rmsd 2.96780e+02 5.98775e+01 1.93301e-04 DD step 136799999 load imb.: force 21.2% Step Time Lambda 136800000 2736000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06773e+03 1.17198e+04 1.96225e+01 6.30507e+01 -8.96226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35133e+04 -1.49515e+04 -1.23217e+05 3.04889e+04 -9.27282e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 -6.39267e+01 2.01695e-04 DD step 136804999 load imb.: force 21.9% Step Time Lambda 136805000 2736100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10028e+03 1.18999e+04 1.30063e+01 5.10606e+01 -8.99796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41926e+04 -1.50866e+04 -1.24195e+05 3.07512e+04 -9.34433e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 7.12876e+01 1.96813e-04 DD step 136809999 load imb.: force 25.1% Step Time Lambda 136810000 2736200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05162e+03 1.18203e+04 2.43786e+01 6.97280e+01 -8.89133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42031e+04 -1.51290e+04 -1.23279e+05 3.07665e+04 -9.25128e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 -6.37417e+01 1.98023e-04 DD step 136814999 load imb.: force 24.1% Step Time Lambda 136815000 2736300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89172e+03 1.17921e+04 9.66892e+00 5.33886e+01 -8.90561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39003e+04 -1.48873e+04 -1.23097e+05 3.09174e+04 -9.21794e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 6.76254e+01 2.00741e-04 DD step 136819999 load imb.: force 24.5% Step Time Lambda 136820000 2736400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05534e+03 1.17578e+04 1.57779e+01 4.53282e+01 -8.94877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39102e+04 -1.50491e+04 -1.23573e+05 3.02455e+04 -9.33274e+04 Temperature Pressure (bar) Constr. rmsd 2.96228e+02 -7.90839e+01 1.92564e-04 DD step 136824999 load imb.: force 23.2% Step Time Lambda 136825000 2736500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02146e+03 1.18790e+04 1.45694e+01 4.14554e+01 -8.94628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32406e+04 -1.49829e+04 -1.22730e+05 3.05430e+04 -9.21868e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 -1.49292e+01 1.97363e-04 DD step 136829999 load imb.: force 23.1% Step Time Lambda 136830000 2736600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10842e+03 1.19248e+04 1.32627e+01 6.18542e+01 -9.00382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40965e+04 -1.50301e+04 -1.24056e+05 3.11565e+04 -9.29000e+04 Temperature Pressure (bar) Constr. rmsd 3.05150e+02 -4.15518e+01 2.12949e-04 DD step 136834999 load imb.: force 23.6% Step Time Lambda 136835000 2736700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10939e+03 1.20298e+04 1.20652e+01 6.20289e+01 -8.94787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40816e+04 -1.50990e+04 -1.23446e+05 3.12666e+04 -9.21793e+04 Temperature Pressure (bar) Constr. rmsd 3.06229e+02 -6.18678e+01 2.09281e-04 DD step 136839999 load imb.: force 25.3% Step Time Lambda 136840000 2736800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15725e+03 1.18453e+04 1.75547e+01 6.90593e+01 -8.94222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37609e+04 -1.49817e+04 -1.23076e+05 3.09300e+04 -9.21456e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 5.38822e+01 1.99259e-04 DD step 136844999 load imb.: force 26.2% Step Time Lambda 136845000 2736900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30658e+03 1.19584e+04 1.55312e+01 8.41004e+01 -8.93155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41633e+04 -1.51877e+04 -1.23302e+05 3.05511e+04 -9.27508e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 -1.94296e+01 2.01515e-04 DD step 136849999 load imb.: force 27.2% Step Time Lambda 136850000 2737000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95302e+03 1.17930e+04 1.57771e+01 5.99238e+01 -8.88728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39782e+04 -1.50246e+04 -1.23054e+05 3.10044e+04 -9.20495e+04 Temperature Pressure (bar) Constr. rmsd 3.03660e+02 3.65464e+01 1.99332e-04 DD step 136854999 load imb.: force 23.8% Step Time Lambda 136855000 2737100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00534e+03 1.21914e+04 2.36682e+01 8.41044e+01 -8.92334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45976e+04 -1.52164e+04 -1.23743e+05 3.07123e+04 -9.30306e+04 Temperature Pressure (bar) Constr. rmsd 3.00800e+02 9.23923e+01 1.96052e-04 DD step 136859999 load imb.: force 22.1% Step Time Lambda 136860000 2737200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19366e+03 1.19848e+04 1.30382e+01 4.82413e+01 -8.97331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41455e+04 -1.51190e+04 -1.23758e+05 3.05126e+04 -9.32452e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 2.38193e+01 1.91393e-04 DD step 136864999 load imb.: force 22.2% Step Time Lambda 136865000 2737300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07681e+03 1.18894e+04 2.43747e+01 5.61957e+01 -8.94908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45330e+04 -1.52068e+04 -1.24184e+05 3.09128e+04 -9.32711e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 3.39628e+01 1.93251e-04 DD step 136869999 load imb.: force 23.9% Step Time Lambda 136870000 2737400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07989e+03 1.17790e+04 2.54434e+01 6.50726e+01 -8.89301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39470e+04 -1.50262e+04 -1.22954e+05 3.09963e+04 -9.19577e+04 Temperature Pressure (bar) Constr. rmsd 3.03581e+02 -4.70361e+01 2.00693e-04 DD step 136874999 load imb.: force 26.1% Step Time Lambda 136875000 2737500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11279e+03 1.17685e+04 1.27781e+01 5.06364e+01 -8.94448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35349e+04 -1.50119e+04 -1.23047e+05 3.07083e+04 -9.23385e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 4.72899e+01 1.95280e-04 DD step 136879999 load imb.: force 23.4% Step Time Lambda 136880000 2737600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00356e+03 1.19511e+04 2.59945e+01 6.54820e+01 -8.85573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43078e+04 -1.50039e+04 -1.22823e+05 3.10125e+04 -9.18105e+04 Temperature Pressure (bar) Constr. rmsd 3.03739e+02 3.29961e+01 2.03848e-04 DD step 136884999 load imb.: force 27.6% Step Time Lambda 136885000 2737700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19897e+03 1.18372e+04 1.83512e+01 5.18132e+01 -8.93366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33866e+04 -1.50987e+04 -1.22716e+05 3.04995e+04 -9.22161e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 3.93999e+01 1.95582e-04 DD step 136889999 load imb.: force 23.4% Step Time Lambda 136890000 2737800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02757e+03 1.18196e+04 2.09693e+01 4.86935e+01 -8.92137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45049e+04 -1.50076e+04 -1.23809e+05 3.13016e+04 -9.25077e+04 Temperature Pressure (bar) Constr. rmsd 3.06571e+02 -1.46489e+02 1.96470e-04 DD step 136894999 load imb.: force 24.8% Step Time Lambda 136895000 2737900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10761e+03 1.17387e+04 1.33864e+01 7.04154e+01 -8.89900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37202e+04 -1.49912e+04 -1.22771e+05 3.09093e+04 -9.18622e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 -4.15670e+01 1.99016e-04 DD step 136899999 load imb.: force 25.7% Step Time Lambda 136900000 2738000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84875e+03 1.19498e+04 1.86476e+01 5.83448e+01 -8.95022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45744e+04 -1.50456e+04 -1.24247e+05 3.07135e+04 -9.35332e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 1.43763e+01 1.95750e-04 DD step 136904999 load imb.: force 25.5% Step Time Lambda 136905000 2738100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03559e+03 1.17526e+04 4.53989e+01 4.60399e+01 -8.96792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35277e+04 -1.49486e+04 -1.23276e+05 3.06486e+04 -9.26272e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 -7.64660e+00 2.05773e-04 DD step 136909999 load imb.: force 25.9% Step Time Lambda 136910000 2738200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09625e+03 1.20422e+04 1.91743e+01 6.75043e+01 -8.88455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47374e+04 -1.51297e+04 -1.23487e+05 3.07878e+04 -9.26996e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 3.91573e+01 1.90462e-04 DD step 136914999 load imb.: force 22.6% Step Time Lambda 136915000 2738300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09495e+03 1.18688e+04 1.68062e+01 4.39094e+01 -8.95488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41753e+04 -1.49962e+04 -1.23696e+05 3.08627e+04 -9.28330e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 -2.59679e+01 2.00095e-04 DD step 136919999 load imb.: force 24.2% Step Time Lambda 136920000 2738400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09329e+03 1.18734e+04 2.16581e+01 7.10594e+01 -8.98752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35218e+04 -1.49785e+04 -1.23316e+05 3.09782e+04 -9.23379e+04 Temperature Pressure (bar) Constr. rmsd 3.03403e+02 4.15998e+01 2.02589e-04 DD step 136924999 load imb.: force 22.9% Step Time Lambda 136925000 2738500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23536e+03 1.18243e+04 1.08037e+01 6.07532e+01 -8.92037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41912e+04 -1.50112e+04 -1.23275e+05 3.11325e+04 -9.21424e+04 Temperature Pressure (bar) Constr. rmsd 3.04915e+02 8.41591e-01 1.96116e-04 DD step 136929999 load imb.: force 21.3% Step Time Lambda 136930000 2738600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11071e+03 1.20828e+04 2.32998e+01 7.78983e+01 -8.93347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36556e+04 -1.51864e+04 -1.22882e+05 3.04062e+04 -9.24757e+04 Temperature Pressure (bar) Constr. rmsd 2.97802e+02 -5.64241e+01 2.01686e-04 DD step 136934999 load imb.: force 24.2% Step Time Lambda 136935000 2738700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98601e+03 1.16465e+04 1.71978e+01 7.58965e+01 -8.90769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38689e+04 -1.49406e+04 -1.23161e+05 3.08142e+04 -9.23466e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 3.39853e+01 1.94489e-04 DD step 136939999 load imb.: force 24.1% Step Time Lambda 136940000 2738800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05544e+03 1.20211e+04 8.54628e+00 4.16277e+01 -8.96643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42004e+04 -1.52135e+04 -1.23952e+05 3.07364e+04 -9.32152e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 -5.69091e+01 1.88694e-04 DD step 136944999 load imb.: force 26.1% Step Time Lambda 136945000 2738900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00007e+03 1.17538e+04 1.54045e+01 4.53190e+01 -8.95298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41009e+04 -1.48268e+04 -1.23643e+05 3.08042e+04 -9.28388e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 -4.52681e+01 1.98825e-04 DD step 136949999 load imb.: force 20.7% Step Time Lambda 136950000 2739000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13921e+03 1.20185e+04 6.34478e+00 3.80354e+01 -8.96782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39494e+04 -1.51554e+04 -1.23581e+05 3.06062e+04 -9.29747e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 2.67958e+01 2.00329e-04 DD step 136954999 load imb.: force 23.4% Step Time Lambda 136955000 2739100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13616e+03 1.16649e+04 2.77106e+01 5.15123e+01 -8.93479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36293e+04 -1.49780e+04 -1.23075e+05 3.10564e+04 -9.20187e+04 Temperature Pressure (bar) Constr. rmsd 3.04169e+02 5.03608e+01 1.98148e-04 DD step 136959999 load imb.: force 21.5% Step Time Lambda 136960000 2739200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06792e+03 1.17236e+04 1.11507e+01 5.85357e+01 -8.92263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34091e+04 -1.48478e+04 -1.22622e+05 3.09287e+04 -9.16933e+04 Temperature Pressure (bar) Constr. rmsd 3.02919e+02 -6.74801e+01 2.01636e-04 DD step 136964999 load imb.: force 25.4% Step Time Lambda 136965000 2739300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09179e+03 1.17742e+04 1.78695e+01 5.32385e+01 -8.93828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43639e+04 -1.50382e+04 -1.23848e+05 3.04223e+04 -9.34255e+04 Temperature Pressure (bar) Constr. rmsd 2.97959e+02 9.01374e+00 1.89672e-04 DD step 136969999 load imb.: force 27.6% Step Time Lambda 136970000 2739400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04097e+03 1.20267e+04 1.36503e+01 5.71069e+01 -8.95786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39947e+04 -1.50728e+04 -1.23508e+05 3.08482e+04 -9.26596e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 4.52235e+01 1.94446e-04 DD step 136974999 load imb.: force 22.6% Step Time Lambda 136975000 2739500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00606e+03 1.18799e+04 1.68493e+01 7.11415e+01 -8.85724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41355e+04 -1.50381e+04 -1.22772e+05 3.05742e+04 -9.21978e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 3.03957e+01 1.96884e-04 DD step 136979999 load imb.: force 24.9% Step Time Lambda 136980000 2739600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94892e+03 1.18986e+04 1.47477e+01 6.36593e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33694e+04 -1.48706e+04 -1.22638e+05 3.07413e+04 -9.18969e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -2.74069e+01 2.05335e-04 DD step 136984999 load imb.: force 23.2% Step Time Lambda 136985000 2739700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10439e+03 1.19704e+04 2.05431e+01 6.35800e+01 -8.93308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37947e+04 -1.50965e+04 -1.23063e+05 3.05930e+04 -9.24701e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -1.53510e+01 1.89249e-04 DD step 136989999 load imb.: force 23.6% Step Time Lambda 136990000 2739800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97722e+03 1.16693e+04 1.88342e+01 8.33973e+01 -8.94785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32519e+04 -1.48687e+04 -1.22850e+05 3.10680e+04 -9.17825e+04 Temperature Pressure (bar) Constr. rmsd 3.04283e+02 2.58986e+00 1.94738e-04 DD step 136994999 load imb.: force 21.3% Step Time Lambda 136995000 2739900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26844e+03 1.17991e+04 1.30058e+01 3.40214e+01 -8.92335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39461e+04 -1.51239e+04 -1.23189e+05 3.06708e+04 -9.25182e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -7.04561e+01 2.02633e-04 DD step 136999999 load imb.: force 25.1% Step Time Lambda 137000000 2740000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00824e+03 1.18813e+04 9.89678e+00 5.05391e+01 -8.94266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39042e+04 -1.49957e+04 -1.23377e+05 3.08337e+04 -9.25429e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 8.69402e+01 1.96735e-04 DD step 137004999 load imb.: force 23.3% Step Time Lambda 137005000 2740100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13659e+03 1.19824e+04 1.35075e+01 4.88485e+01 -8.94169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43428e+04 -1.50635e+04 -1.23642e+05 3.05487e+04 -9.30931e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 -4.22900e+01 1.92407e-04 DD step 137009999 load imb.: force 22.4% Step Time Lambda 137010000 2740200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08081e+03 1.20093e+04 1.10094e+01 6.48320e+01 -8.97284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39872e+04 -1.50366e+04 -1.23586e+05 3.11569e+04 -9.24293e+04 Temperature Pressure (bar) Constr. rmsd 3.05154e+02 1.02995e+01 1.99968e-04 DD step 137014999 load imb.: force 19.7% Step Time Lambda 137015000 2740300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93931e+03 1.20883e+04 2.43550e+01 4.65489e+01 -8.93269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39424e+04 -1.49615e+04 -1.23132e+05 3.04561e+04 -9.26762e+04 Temperature Pressure (bar) Constr. rmsd 2.98290e+02 -8.01693e+01 1.99630e-04 DD step 137019999 load imb.: force 21.8% Step Time Lambda 137020000 2740400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03385e+03 1.19603e+04 1.01387e+01 6.14772e+01 -8.94021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38275e+04 -1.51083e+04 -1.23272e+05 3.06542e+04 -9.26178e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -5.07648e+01 1.95865e-04 DD step 137024999 load imb.: force 21.4% Step Time Lambda 137025000 2740500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08033e+03 1.17967e+04 1.14235e+01 3.82489e+01 -8.98783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38752e+04 -1.49493e+04 -1.23776e+05 3.05696e+04 -9.32065e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 6.14706e+01 1.95232e-04 DD step 137029999 load imb.: force 23.2% Step Time Lambda 137030000 2740600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10137e+03 1.17331e+04 3.01319e+01 4.68711e+01 -8.98269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41304e+04 -1.50972e+04 -1.24143e+05 3.09411e+04 -9.32020e+04 Temperature Pressure (bar) Constr. rmsd 3.03040e+02 2.42105e+01 1.95890e-04 DD step 137034999 load imb.: force 22.5% Step Time Lambda 137035000 2740700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04097e+03 1.20454e+04 1.04704e+01 7.67676e+01 -8.99746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43525e+04 -1.52146e+04 -1.24368e+05 3.04569e+04 -9.39111e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 -7.36588e+01 1.91662e-04 DD step 137039999 load imb.: force 22.0% Step Time Lambda 137040000 2740800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00781e+03 1.17766e+04 2.37954e+01 7.01780e+01 -8.94430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42445e+04 -1.49493e+04 -1.23758e+05 3.12473e+04 -9.25111e+04 Temperature Pressure (bar) Constr. rmsd 3.06040e+02 1.52594e+01 2.05726e-04 DD step 137044999 load imb.: force 22.0% Step Time Lambda 137045000 2740900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00047e+03 1.18907e+04 1.45462e+01 3.54713e+01 -8.95485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39016e+04 -1.51214e+04 -1.23630e+05 3.05916e+04 -9.30388e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 2.01625e+01 1.97308e-04 DD step 137049999 load imb.: force 22.3% Step Time Lambda 137050000 2741000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13640e+03 1.15206e+04 1.66075e+01 6.52434e+01 -8.93995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36829e+04 -1.49729e+04 -1.23317e+05 3.10224e+04 -9.22941e+04 Temperature Pressure (bar) Constr. rmsd 3.03837e+02 -4.03223e+00 1.93576e-04 DD step 137054999 load imb.: force 25.3% Step Time Lambda 137055000 2741100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11435e+03 1.18079e+04 1.55720e+01 4.63460e+01 -8.95855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42569e+04 -1.50354e+04 -1.23894e+05 3.04283e+04 -9.34653e+04 Temperature Pressure (bar) Constr. rmsd 2.98018e+02 1.11476e+02 1.90779e-04 DD step 137059999 load imb.: force 23.0% Step Time Lambda 137060000 2741200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96369e+03 1.18357e+04 1.07011e+01 3.94570e+01 -8.97478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46492e+04 -1.49322e+04 -1.24480e+05 3.04671e+04 -9.40127e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 5.26736e+01 1.91763e-04 DD step 137064999 load imb.: force 23.6% Step Time Lambda 137065000 2741300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24133e+03 1.17174e+04 2.18451e+01 5.38798e+01 -8.94821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37163e+04 -1.50337e+04 -1.23198e+05 3.11318e+04 -9.20660e+04 Temperature Pressure (bar) Constr. rmsd 3.04908e+02 3.73954e+01 2.12337e-04 DD step 137069999 load imb.: force 23.9% Step Time Lambda 137070000 2741400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07303e+03 1.17563e+04 2.26596e+01 7.79278e+01 -8.92780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38764e+04 -1.51036e+04 -1.23328e+05 3.08081e+04 -9.25200e+04 Temperature Pressure (bar) Constr. rmsd 3.01738e+02 -9.62539e+01 1.95310e-04 DD step 137074999 load imb.: force 20.7% Step Time Lambda 137075000 2741500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02628e+03 1.19372e+04 9.14233e+00 6.29113e+01 -8.92610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37327e+04 -1.50118e+04 -1.22970e+05 3.01321e+04 -9.28379e+04 Temperature Pressure (bar) Constr. rmsd 2.95117e+02 -9.28558e+01 1.89874e-04 Writing checkpoint, step 137076605 at Sun Apr 5 04:09:02 2015 DD step 137079999 load imb.: force 25.8% Step Time Lambda 137080000 2741600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23721e+03 1.18472e+04 1.48434e+01 6.10836e+01 -8.95454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33652e+04 -1.49718e+04 -1.22722e+05 3.12040e+04 -9.15180e+04 Temperature Pressure (bar) Constr. rmsd 3.05616e+02 -9.70445e+01 1.99489e-04 DD step 137084999 load imb.: force 22.1% Step Time Lambda 137085000 2741700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95073e+03 1.20638e+04 1.64772e+01 6.26115e+01 -8.94620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42791e+04 -1.50954e+04 -1.23743e+05 3.03947e+04 -9.33482e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 5.24870e+00 1.97852e-04 DD step 137089999 load imb.: force 27.1% Step Time Lambda 137090000 2741800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04995e+03 1.21207e+04 3.29272e+01 6.55833e+01 -8.95065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47387e+04 -1.51475e+04 -1.24124e+05 3.07223e+04 -9.34012e+04 Temperature Pressure (bar) Constr. rmsd 3.00897e+02 -2.03476e+01 2.09766e-04 DD step 137094999 load imb.: force 21.7% Step Time Lambda 137095000 2741900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13323e+03 1.17052e+04 1.68612e+01 7.47514e+01 -8.94106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32554e+04 -1.49584e+04 -1.22694e+05 3.06294e+04 -9.20650e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 6.19808e+00 1.90547e-04 DD step 137099999 load imb.: force 22.9% Step Time Lambda 137100000 2742000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03976e+03 1.18341e+04 1.69342e+01 5.91198e+01 -8.91382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44960e+04 -1.51729e+04 -1.23857e+05 3.05078e+04 -9.33494e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 -1.37875e+02 1.92775e-04 DD step 137104999 load imb.: force 20.0% Step Time Lambda 137105000 2742100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05028e+03 1.19625e+04 1.38314e+01 5.94677e+01 -8.90932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44890e+04 -1.50248e+04 -1.23521e+05 3.06983e+04 -9.28226e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 6.24635e+01 2.03969e-04 DD step 137109999 load imb.: force 26.5% Step Time Lambda 137110000 2742200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88847e+03 1.18771e+04 1.04994e+01 4.67862e+01 -8.89105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37504e+04 -1.49711e+04 -1.22809e+05 3.05389e+04 -9.22701e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 2.85308e+00 2.11689e-04 DD step 137114999 load imb.: force 27.1% Step Time Lambda 137115000 2742300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16324e+03 1.18315e+04 1.12892e+01 4.98022e+01 -8.96796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42798e+04 -1.51371e+04 -1.24041e+05 3.06184e+04 -9.34223e+04 Temperature Pressure (bar) Constr. rmsd 2.99880e+02 -8.46598e+01 1.95896e-04 DD step 137119999 load imb.: force 22.6% Step Time Lambda 137120000 2742400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09153e+03 1.19054e+04 1.79744e+01 6.96699e+01 -8.98254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37920e+04 -1.48691e+04 -1.23402e+05 3.05833e+04 -9.28187e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 3.70504e+01 1.98378e-04 DD step 137124999 load imb.: force 21.6% Step Time Lambda 137125000 2742500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23288e+03 1.19580e+04 6.23713e+00 5.64701e+01 -8.95271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40671e+04 -1.51623e+04 -1.23503e+05 3.07817e+04 -9.27213e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 -4.75503e+01 2.07365e-04 DD step 137129999 load imb.: force 24.3% Step Time Lambda 137130000 2742600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96890e+03 1.17930e+04 1.14628e+01 7.24162e+01 -8.87704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40337e+04 -1.49285e+04 -1.22887e+05 3.11624e+04 -9.17245e+04 Temperature Pressure (bar) Constr. rmsd 3.05208e+02 3.47094e+01 2.06599e-04 DD step 137134999 load imb.: force 22.3% Step Time Lambda 137135000 2742700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12959e+03 1.19257e+04 1.74263e+01 6.07165e+01 -8.94193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45091e+04 -1.52226e+04 -1.24018e+05 3.04487e+04 -9.35690e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 -2.93929e+00 2.01486e-04 DD step 137139999 load imb.: force 19.8% Step Time Lambda 137140000 2742800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01679e+03 1.19290e+04 2.12437e+01 6.28874e+01 -8.90830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40968e+04 -1.50182e+04 -1.23168e+05 3.08033e+04 -9.23649e+04 Temperature Pressure (bar) Constr. rmsd 3.01690e+02 4.23487e+01 2.02797e-04 DD step 137144999 load imb.: force 25.0% Step Time Lambda 137145000 2742900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26014e+03 1.20650e+04 1.04749e+01 5.84881e+01 -8.95681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44989e+04 -1.52319e+04 -1.23905e+05 3.08621e+04 -9.30426e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 -4.55937e+01 1.95449e-04 DD step 137149999 load imb.: force 20.9% Step Time Lambda 137150000 2743000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05385e+03 1.19792e+04 1.86322e+01 4.01387e+01 -8.90180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40871e+04 -1.50335e+04 -1.23047e+05 3.04866e+04 -9.25602e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 -7.72057e+01 1.81991e-04 DD step 137154999 load imb.: force 25.5% Step Time Lambda 137155000 2743100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10380e+03 1.17625e+04 2.37881e+01 4.41883e+01 -8.96526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37733e+04 -1.49104e+04 -1.23402e+05 3.08095e+04 -9.25926e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 8.97323e+01 1.91052e-04 DD step 137159999 load imb.: force 21.2% Step Time Lambda 137160000 2743200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04230e+03 1.18019e+04 1.38587e+01 5.63208e+01 -8.92197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37218e+04 -1.49975e+04 -1.23025e+05 3.04924e+04 -9.25322e+04 Temperature Pressure (bar) Constr. rmsd 2.98646e+02 -1.74279e+01 1.93690e-04 DD step 137164999 load imb.: force 21.6% Step Time Lambda 137165000 2743300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90652e+03 1.20502e+04 2.26946e+01 4.20383e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41288e+04 -1.50079e+04 -1.23401e+05 3.04611e+04 -9.29396e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -8.24035e+01 1.94186e-04 DD step 137169999 load imb.: force 23.3% Step Time Lambda 137170000 2743400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20907e+03 1.19870e+04 2.42092e+01 7.36474e+01 -8.98769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37060e+04 -1.52105e+04 -1.23499e+05 3.06424e+04 -9.28571e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 3.33891e+01 2.05252e-04 DD step 137174999 load imb.: force 23.1% Step Time Lambda 137175000 2743500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84965e+03 1.17149e+04 1.98478e+01 4.81637e+01 -8.89452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39806e+04 -1.50297e+04 -1.23323e+05 3.12045e+04 -9.21186e+04 Temperature Pressure (bar) Constr. rmsd 3.05620e+02 3.62115e+01 2.10557e-04 DD step 137179999 load imb.: force 22.5% Step Time Lambda 137180000 2743600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14546e+03 1.18951e+04 1.07654e+01 7.93328e+01 -8.93087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41041e+04 -1.49938e+04 -1.23276e+05 3.04147e+04 -9.28613e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 -2.05628e+01 1.88938e-04 DD step 137184999 load imb.: force 24.6% Step Time Lambda 137185000 2743700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28860e+03 1.19784e+04 1.20720e+01 5.91611e+01 -8.95711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42193e+04 -1.51223e+04 -1.23575e+05 3.07350e+04 -9.28395e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -4.70679e+01 1.89008e-04 DD step 137189999 load imb.: force 24.2% Step Time Lambda 137190000 2743800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90726e+03 1.20913e+04 7.69448e+00 6.58861e+01 -8.96225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45726e+04 -1.51653e+04 -1.24288e+05 3.02634e+04 -9.40249e+04 Temperature Pressure (bar) Constr. rmsd 2.96403e+02 -4.08552e+01 1.90402e-04 DD step 137194999 load imb.: force 22.6% Step Time Lambda 137195000 2743900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04033e+03 1.17553e+04 1.11099e+01 5.25748e+01 -8.98834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33881e+04 -1.50191e+04 -1.23431e+05 3.09754e+04 -9.24559e+04 Temperature Pressure (bar) Constr. rmsd 3.03376e+02 -6.76508e+01 2.00161e-04 DD step 137199999 load imb.: force 23.0% Step Time Lambda 137200000 2744000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01926e+03 1.19355e+04 5.17418e+00 7.37759e+01 -8.88458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42599e+04 -1.50715e+04 -1.23144e+05 3.04897e+04 -9.26538e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 1.11511e+01 2.00886e-04 DD step 137204999 load imb.: force 21.6% Step Time Lambda 137205000 2744100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19846e+03 1.19304e+04 1.65737e+01 5.90076e+01 -8.97810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44587e+04 -1.50468e+04 -1.24082e+05 3.09774e+04 -9.31046e+04 Temperature Pressure (bar) Constr. rmsd 3.03396e+02 -1.54965e+00 2.07502e-04 DD step 137209999 load imb.: force 22.9% Step Time Lambda 137210000 2744200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06929e+03 1.21391e+04 1.34795e+01 3.67542e+01 -8.93050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42943e+04 -1.51724e+04 -1.23513e+05 3.03189e+04 -9.31942e+04 Temperature Pressure (bar) Constr. rmsd 2.96946e+02 -4.12355e+01 1.89065e-04 DD step 137214999 load imb.: force 24.0% Step Time Lambda 137215000 2744300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08352e+03 1.19525e+04 1.90259e+01 4.97912e+01 -8.90174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36943e+04 -1.49269e+04 -1.22534e+05 3.06177e+04 -9.19161e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -3.46705e+01 2.05161e-04 DD step 137219999 load imb.: force 18.7% Step Time Lambda 137220000 2744400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15729e+03 1.18068e+04 1.54171e+01 4.73513e+01 -8.88879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42252e+04 -1.50426e+04 -1.23129e+05 3.07002e+04 -9.24286e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -1.42889e+01 2.06306e-04 DD step 137224999 load imb.: force 24.9% Step Time Lambda 137225000 2744500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17062e+03 1.19640e+04 1.60209e+01 6.63751e+01 -8.92536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36005e+04 -1.49950e+04 -1.22632e+05 3.04591e+04 -9.21731e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 -1.31146e+01 1.97971e-04 DD step 137229999 load imb.: force 22.3% Step Time Lambda 137230000 2744600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15605e+03 1.18445e+04 3.81685e+01 5.27167e+01 -8.94331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38587e+04 -1.50742e+04 -1.23275e+05 3.06189e+04 -9.26557e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -4.75006e+01 1.90808e-04 DD step 137234999 load imb.: force 22.8% Step Time Lambda 137235000 2744700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33752e+03 1.19950e+04 1.87817e+01 5.60414e+01 -9.00695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35551e+04 -1.51579e+04 -1.23375e+05 3.09100e+04 -9.24651e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 -1.30164e+02 1.98777e-04 DD step 137239999 load imb.: force 25.0% Step Time Lambda 137240000 2744800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13509e+03 1.19723e+04 1.04148e+01 5.37210e+01 -8.87354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42256e+04 -1.51038e+04 -1.22893e+05 3.02418e+04 -9.26515e+04 Temperature Pressure (bar) Constr. rmsd 2.96191e+02 2.00270e+01 1.92409e-04 DD step 137244999 load imb.: force 23.1% Step Time Lambda 137245000 2744900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14176e+03 1.18556e+04 1.16813e+01 4.95439e+01 -8.97924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41837e+04 -1.49374e+04 -1.23855e+05 3.11685e+04 -9.26865e+04 Temperature Pressure (bar) Constr. rmsd 3.05268e+02 -8.33258e-01 1.97365e-04 DD step 137249999 load imb.: force 22.0% Step Time Lambda 137250000 2745000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91045e+03 1.19592e+04 1.67779e+01 5.12025e+01 -8.89228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42597e+04 -1.50059e+04 -1.23251e+05 3.07255e+04 -9.25253e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -3.39406e+01 1.96365e-04 DD step 137254999 load imb.: force 23.2% Step Time Lambda 137255000 2745100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05564e+03 1.20386e+04 1.32109e+01 5.56916e+01 -8.91568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47267e+04 -1.50502e+04 -1.23771e+05 3.05349e+04 -9.32356e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 7.79131e+01 2.00556e-04 DD step 137259999 load imb.: force 20.4% Step Time Lambda 137260000 2745200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35539e+03 1.18142e+04 1.51661e+01 6.08209e+01 -8.98738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43783e+04 -1.49637e+04 -1.23970e+05 3.03141e+04 -9.36561e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 -1.13878e+02 1.91575e-04 DD step 137264999 load imb.: force 23.1% Step Time Lambda 137265000 2745300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18948e+03 1.19829e+04 1.53902e+01 6.60377e+01 -8.93063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38111e+04 -1.51986e+04 -1.23062e+05 3.06509e+04 -9.24113e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 1.98318e+00 1.94860e-04 DD step 137269999 load imb.: force 23.1% Step Time Lambda 137270000 2745400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91558e+03 1.18954e+04 2.84119e+01 5.24099e+01 -8.93991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42023e+04 -1.49511e+04 -1.23661e+05 3.07546e+04 -9.29060e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 5.47187e+01 1.94201e-04 DD step 137274999 load imb.: force 23.2% Step Time Lambda 137275000 2745500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17128e+03 1.18047e+04 1.99906e+01 4.49718e+01 -8.88019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40499e+04 -1.50716e+04 -1.22882e+05 3.08888e+04 -9.19936e+04 Temperature Pressure (bar) Constr. rmsd 3.02528e+02 -2.48294e+00 1.87365e-04 DD step 137279999 load imb.: force 23.7% Step Time Lambda 137280000 2745600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12437e+03 1.19279e+04 1.29990e+01 6.70607e+01 -8.99130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39374e+04 -1.51584e+04 -1.23876e+05 3.00616e+04 -9.38148e+04 Temperature Pressure (bar) Constr. rmsd 2.94427e+02 -2.27304e+00 1.97592e-04 DD step 137284999 load imb.: force 25.3% Step Time Lambda 137285000 2745700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99666e+03 1.16767e+04 2.53577e+01 5.39686e+01 -8.91836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40272e+04 -1.49324e+04 -1.23390e+05 3.05936e+04 -9.27968e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 2.32369e+01 2.03474e-04 DD step 137289999 load imb.: force 22.0% Step Time Lambda 137290000 2745800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03691e+03 1.18604e+04 1.83539e+01 4.66059e+01 -8.92255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44977e+04 -1.50638e+04 -1.23825e+05 3.05485e+04 -9.32762e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 5.66936e+01 1.97737e-04 DD step 137294999 load imb.: force 23.8% Step Time Lambda 137295000 2745900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88310e+03 1.19553e+04 5.92634e+00 9.31694e+01 -8.90353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47808e+04 -1.49234e+04 -1.23802e+05 3.07201e+04 -9.30820e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 8.89010e+01 1.93565e-04 DD step 137299999 load imb.: force 24.4% Step Time Lambda 137300000 2746000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89526e+03 1.17508e+04 2.49570e+01 6.55148e+01 -8.85362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37271e+04 -1.50563e+04 -1.22583e+05 3.03757e+04 -9.22074e+04 Temperature Pressure (bar) Constr. rmsd 2.97503e+02 7.83637e+01 1.90723e-04 DD step 137304999 load imb.: force 22.6% Step Time Lambda 137305000 2746100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11103e+03 1.19662e+04 1.36840e+01 4.55674e+01 -8.95354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41114e+04 -1.50591e+04 -1.23569e+05 3.07899e+04 -9.27794e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 -3.76640e+01 2.02295e-04 DD step 137309999 load imb.: force 23.5% Step Time Lambda 137310000 2746200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09608e+03 1.19349e+04 1.49989e+01 6.31889e+01 -8.91427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.51570e+04 -1.23708e+05 3.02586e+04 -9.34495e+04 Temperature Pressure (bar) Constr. rmsd 2.96356e+02 -8.66143e+01 1.90649e-04 DD step 137314999 load imb.: force 23.3% Step Time Lambda 137315000 2746300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92610e+03 1.19920e+04 8.46063e+00 4.54714e+01 -8.94432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48177e+04 -1.50275e+04 -1.24316e+05 3.10017e+04 -9.33147e+04 Temperature Pressure (bar) Constr. rmsd 3.03634e+02 4.27396e+01 2.02991e-04 DD step 137319999 load imb.: force 21.2% Step Time Lambda 137320000 2746400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03533e+03 1.18157e+04 5.46336e+00 4.60537e+01 -8.92580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37697e+04 -1.50839e+04 -1.23209e+05 3.03893e+04 -9.28198e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 -9.72764e+01 1.99974e-04 DD step 137324999 load imb.: force 24.6% Step Time Lambda 137325000 2746500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12779e+03 1.17840e+04 8.99848e+00 6.28371e+01 -8.93765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35527e+04 -1.49449e+04 -1.22890e+05 3.06978e+04 -9.21926e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 6.82475e+00 1.99129e-04 DD step 137329999 load imb.: force 23.3% Step Time Lambda 137330000 2746600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05384e+03 1.17431e+04 1.03268e+01 6.00366e+01 -8.93123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42302e+04 -1.51566e+04 -1.23832e+05 3.07787e+04 -9.30532e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -4.15084e+01 2.04624e-04 DD step 137334999 load imb.: force 23.1% Step Time Lambda 137335000 2746700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96017e+03 1.17568e+04 1.31888e+01 5.83563e+01 -8.92998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40783e+04 -1.48231e+04 -1.23413e+05 2.98610e+04 -9.35515e+04 Temperature Pressure (bar) Constr. rmsd 2.92462e+02 -5.53805e+01 1.95886e-04 DD step 137339999 load imb.: force 22.7% Step Time Lambda 137340000 2746800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09801e+03 1.17481e+04 2.02308e+01 6.12880e+01 -8.93044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35610e+04 -1.48871e+04 -1.22825e+05 3.08246e+04 -9.20002e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 -3.43921e+01 2.10541e-04 DD step 137344999 load imb.: force 23.4% Step Time Lambda 137345000 2746900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06033e+03 1.17743e+04 2.26334e+01 4.40593e+01 -8.88413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35923e+04 -1.50386e+04 -1.22571e+05 3.06161e+04 -9.19548e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 1.67077e+01 2.01500e-04 DD step 137349999 load imb.: force 23.4% Step Time Lambda 137350000 2747000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18186e+03 1.19621e+04 1.30108e+01 3.55027e+01 -8.94618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37607e+04 -1.50445e+04 -1.23075e+05 3.04428e+04 -9.26318e+04 Temperature Pressure (bar) Constr. rmsd 2.98160e+02 -5.82050e+01 1.92886e-04 DD step 137354999 load imb.: force 23.6% Step Time Lambda 137355000 2747100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97025e+03 1.18321e+04 9.52452e+00 6.50333e+01 -8.94927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38701e+04 -1.49175e+04 -1.23403e+05 3.03571e+04 -9.30463e+04 Temperature Pressure (bar) Constr. rmsd 2.97321e+02 -7.92207e+01 1.88652e-04 DD step 137359999 load imb.: force 25.6% Step Time Lambda 137360000 2747200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95165e+03 1.20426e+04 9.63302e+00 5.23641e+01 -8.91509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.50290e+04 -1.23533e+05 3.06880e+04 -9.28452e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 1.33914e+01 1.98686e-04 DD step 137364999 load imb.: force 26.6% Step Time Lambda 137365000 2747300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02422e+03 1.20585e+04 2.08196e+01 5.66903e+01 -8.91483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44341e+04 -1.51412e+04 -1.23563e+05 3.09011e+04 -9.26623e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 2.04735e+01 1.99506e-04 DD step 137369999 load imb.: force 21.2% Step Time Lambda 137370000 2747400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98034e+03 1.20221e+04 1.91495e+01 4.96793e+01 -8.94355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38168e+04 -1.50304e+04 -1.23211e+05 3.10955e+04 -9.21159e+04 Temperature Pressure (bar) Constr. rmsd 3.04553e+02 -3.81748e+01 1.94641e-04 DD step 137374999 load imb.: force 22.7% Step Time Lambda 137375000 2747500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16041e+03 1.19778e+04 1.60079e+01 7.46771e+01 -8.93563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42600e+04 -1.50744e+04 -1.23462e+05 3.00856e+04 -9.33762e+04 Temperature Pressure (bar) Constr. rmsd 2.94661e+02 -6.20547e+01 1.89283e-04 DD step 137379999 load imb.: force 26.5% Step Time Lambda 137380000 2747600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98768e+03 1.20172e+04 1.75930e+01 6.96569e+01 -8.94838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40405e+04 -1.49852e+04 -1.23417e+05 3.07409e+04 -9.26766e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 4.75620e+01 1.95113e-04 DD step 137384999 load imb.: force 21.7% Step Time Lambda 137385000 2747700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96374e+03 1.19224e+04 2.46399e+01 6.02378e+01 -8.90790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36543e+04 -1.48687e+04 -1.22631e+05 3.11994e+04 -9.14315e+04 Temperature Pressure (bar) Constr. rmsd 3.05571e+02 3.17981e+01 2.01446e-04 DD step 137389999 load imb.: force 25.4% Step Time Lambda 137390000 2747800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95654e+03 1.18402e+04 2.27497e+01 8.10491e+01 -8.90535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36805e+04 -1.50218e+04 -1.22855e+05 3.09502e+04 -9.19049e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 6.42979e+01 1.99199e-04 DD step 137394999 load imb.: force 24.2% Step Time Lambda 137395000 2747900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03739e+03 1.18003e+04 1.38767e+01 4.73848e+01 -8.93072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34907e+04 -1.49508e+04 -1.22850e+05 3.04731e+04 -9.23767e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 -3.78359e+01 1.95961e-04 DD step 137399999 load imb.: force 25.1% Step Time Lambda 137400000 2748000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04757e+03 1.17949e+04 1.87926e+01 6.66420e+01 -8.96188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33236e+04 -1.49356e+04 -1.22950e+05 3.04667e+04 -9.24834e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 -8.41010e+01 1.94269e-04 DD step 137404999 load imb.: force 21.4% Step Time Lambda 137405000 2748100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98148e+03 1.18750e+04 2.03603e+01 3.74768e+01 -8.93146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39443e+04 -1.50908e+04 -1.23435e+05 3.07761e+04 -9.26593e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -8.74654e+00 1.90140e-04 DD step 137409999 load imb.: force 21.2% Step Time Lambda 137410000 2748200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94485e+03 1.18876e+04 2.73790e+01 8.33773e+01 -8.90998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42842e+04 -1.50048e+04 -1.23446e+05 3.05438e+04 -9.29019e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 -4.94057e+01 2.01319e-04 DD step 137414999 load imb.: force 22.3% Step Time Lambda 137415000 2748300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09433e+03 1.18650e+04 1.88273e+01 4.48546e+01 -8.92265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36406e+04 -1.49223e+04 -1.22766e+05 3.02493e+04 -9.25170e+04 Temperature Pressure (bar) Constr. rmsd 2.96265e+02 3.89982e+00 1.91590e-04 DD step 137419999 load imb.: force 25.3% Step Time Lambda 137420000 2748400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98587e+03 1.20532e+04 2.21110e+01 6.18854e+01 -8.88526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47396e+04 -1.50412e+04 -1.23510e+05 3.04067e+04 -9.31036e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 1.62669e+01 1.95561e-04 DD step 137424999 load imb.: force 22.0% Step Time Lambda 137425000 2748500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10675e+03 1.20645e+04 1.70842e+01 5.98612e+01 -8.85535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50572e+04 -1.51920e+04 -1.23555e+05 3.07691e+04 -9.27856e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 1.74137e+01 1.92732e-04 DD step 137429999 load imb.: force 24.7% Step Time Lambda 137430000 2748600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10601e+03 1.19766e+04 1.74355e+01 6.75586e+01 -8.92961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39145e+04 -1.50654e+04 -1.23108e+05 3.05492e+04 -9.25591e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 -4.42992e+01 1.96618e-04 DD step 137434999 load imb.: force 23.7% Step Time Lambda 137435000 2748700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94825e+03 1.16250e+04 1.73797e+01 5.43963e+01 -8.91391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34875e+04 -1.48689e+04 -1.22850e+05 3.09162e+04 -9.19343e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 -3.46657e+01 1.87606e-04 DD step 137439999 load imb.: force 21.4% Step Time Lambda 137440000 2748800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19965e+03 1.20227e+04 2.41531e+01 8.95945e+01 -8.93523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39141e+04 -1.51110e+04 -1.23041e+05 3.08232e+04 -9.22181e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 -8.36113e+01 1.93423e-04 DD step 137444999 load imb.: force 23.7% Step Time Lambda 137445000 2748900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93285e+03 1.18279e+04 1.55710e+01 6.23804e+01 -8.96569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37560e+04 -1.48814e+04 -1.23456e+05 3.10347e+04 -9.24210e+04 Temperature Pressure (bar) Constr. rmsd 3.03957e+02 3.20233e+01 2.01244e-04 DD step 137449999 load imb.: force 22.7% Step Time Lambda 137450000 2749000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12585e+03 1.20603e+04 2.11356e+01 7.00787e+01 -8.96632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40938e+04 -1.50674e+04 -1.23547e+05 3.06048e+04 -9.29422e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -5.26950e+01 1.87042e-04 DD step 137454999 load imb.: force 20.8% Step Time Lambda 137455000 2749100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97218e+03 1.21087e+04 2.84786e+01 4.15577e+01 -8.95751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42165e+04 -1.51871e+04 -1.23828e+05 3.03522e+04 -9.34756e+04 Temperature Pressure (bar) Constr. rmsd 2.97273e+02 -4.01742e+01 1.91622e-04 DD step 137459999 load imb.: force 22.1% Step Time Lambda 137460000 2749200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86807e+03 1.21316e+04 2.20118e+01 5.41204e+01 -8.86835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44332e+04 -1.51228e+04 -1.23164e+05 3.04841e+04 -9.26795e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 -4.74119e+01 1.99895e-04 DD step 137464999 load imb.: force 20.8% Step Time Lambda 137465000 2749300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01133e+03 1.17084e+04 1.56699e+01 6.48344e+01 -8.97736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37321e+04 -1.51385e+04 -1.23844e+05 3.06418e+04 -9.32022e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -3.28798e+01 2.02748e-04 DD step 137469999 load imb.: force 24.4% Step Time Lambda 137470000 2749400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92266e+03 1.19408e+04 2.06419e+01 6.15813e+01 -8.95045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37901e+04 -1.50369e+04 -1.23386e+05 3.05787e+04 -9.28071e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 9.26857e+00 2.05120e-04 DD step 137474999 load imb.: force 23.7% Step Time Lambda 137475000 2749500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06940e+03 1.17628e+04 2.73749e+01 4.20597e+01 -8.95416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35388e+04 -1.49970e+04 -1.23176e+05 3.02813e+04 -9.28944e+04 Temperature Pressure (bar) Constr. rmsd 2.96579e+02 1.80079e+01 1.92003e-04 DD step 137479999 load imb.: force 25.0% Step Time Lambda 137480000 2749600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20551e+03 1.19995e+04 2.38132e+01 4.84873e+01 -8.93127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43960e+04 -1.51548e+04 -1.23586e+05 3.08994e+04 -9.26869e+04 Temperature Pressure (bar) Constr. rmsd 3.02632e+02 1.52831e+02 1.95960e-04 DD step 137484999 load imb.: force 22.1% Step Time Lambda 137485000 2749700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92086e+03 1.17721e+04 2.31851e+01 6.08600e+01 -8.91853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37917e+04 -1.51495e+04 -1.23350e+05 3.08550e+04 -9.24945e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 3.35896e+00 1.90602e-04 DD step 137489999 load imb.: force 23.7% Step Time Lambda 137490000 2749800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27482e+03 1.19227e+04 1.25191e+01 5.47902e+01 -8.94268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39361e+04 -1.52120e+04 -1.23310e+05 3.02984e+04 -9.30117e+04 Temperature Pressure (bar) Constr. rmsd 2.96746e+02 5.09335e+01 1.96112e-04 DD step 137494999 load imb.: force 24.7% Step Time Lambda 137495000 2749900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02923e+03 1.19090e+04 1.45946e+01 6.77331e+01 -8.91225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35549e+04 -1.49904e+04 -1.22647e+05 3.03881e+04 -9.22591e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 -2.10780e+01 2.00855e-04 DD step 137499999 load imb.: force 25.6% Step Time Lambda 137500000 2750000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15729e+03 1.19175e+04 2.33210e+01 7.17841e+01 -8.92891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43280e+04 -1.50648e+04 -1.23512e+05 3.05760e+04 -9.29359e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 -4.72722e+01 1.89936e-04 DD step 137504999 load imb.: force 21.0% Step Time Lambda 137505000 2750100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97363e+03 1.18831e+04 1.26729e+01 5.87637e+01 -8.91863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40969e+04 -1.50279e+04 -1.23383e+05 3.09429e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 3.03058e+02 1.24546e+02 1.96595e-04 DD step 137509999 load imb.: force 21.7% Step Time Lambda 137510000 2750200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08166e+03 1.19343e+04 1.00669e+01 7.69613e+01 -8.93329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39970e+04 -1.50853e+04 -1.23312e+05 3.04585e+04 -9.28537e+04 Temperature Pressure (bar) Constr. rmsd 2.98314e+02 5.59779e+01 1.78796e-04 DD step 137514999 load imb.: force 23.4% Step Time Lambda 137515000 2750300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17350e+03 1.19840e+04 1.31044e+01 6.11240e+01 -8.96350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48574e+04 -1.51533e+04 -1.24414e+05 3.10064e+04 -9.34076e+04 Temperature Pressure (bar) Constr. rmsd 3.03681e+02 1.98613e+01 2.05045e-04 DD step 137519999 load imb.: force 22.1% Step Time Lambda 137520000 2750400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10062e+03 1.17791e+04 8.65754e+00 5.49486e+01 -8.96433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35578e+04 -1.49445e+04 -1.23202e+05 3.06113e+04 -9.25910e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -4.37168e+00 1.97510e-04 DD step 137524999 load imb.: force 23.3% Step Time Lambda 137525000 2750500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15026e+03 1.19411e+04 1.61850e+01 5.00630e+01 -8.87504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42130e+04 -1.51315e+04 -1.22937e+05 3.07277e+04 -9.22095e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 -3.29555e+00 2.04631e-04 DD step 137529999 load imb.: force 19.7% Step Time Lambda 137530000 2750600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09867e+03 1.20704e+04 2.63357e+01 5.27189e+01 -8.90771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.51705e+04 -1.23398e+05 2.99154e+04 -9.34828e+04 Temperature Pressure (bar) Constr. rmsd 2.92994e+02 -3.95116e+00 2.05189e-04 DD step 137534999 load imb.: force 20.9% Step Time Lambda 137535000 2750700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95871e+03 1.19461e+04 2.76869e+01 6.13077e+01 -8.87648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.49283e+04 -1.23158e+05 3.04812e+04 -9.26767e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 8.18444e+01 1.92662e-04 DD step 137539999 load imb.: force 22.7% Step Time Lambda 137540000 2750800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00729e+03 1.18986e+04 6.82726e+00 8.26272e+01 -8.88471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.50304e+04 -1.23074e+05 3.07254e+04 -9.23484e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 -8.11922e+01 1.91334e-04 Writing checkpoint, step 137540230 at Sun Apr 5 04:24:02 2015 DD step 137544999 load imb.: force 22.3% Step Time Lambda 137545000 2750900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02920e+03 1.18917e+04 2.79614e+01 4.21691e+01 -8.94522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40469e+04 -1.50221e+04 -1.23530e+05 3.05994e+04 -9.29307e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 -6.68978e+01 2.00416e-04 DD step 137549999 load imb.: force 20.2% Step Time Lambda 137550000 2751000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09968e+03 1.18864e+04 1.08992e+01 3.69743e+01 -8.95124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35195e+04 -1.49585e+04 -1.22956e+05 3.03747e+04 -9.25817e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 1.68445e+01 1.91355e-04 DD step 137554999 load imb.: force 21.7% Step Time Lambda 137555000 2751100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01870e+03 1.18725e+04 1.57190e+01 5.73989e+01 -8.91203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41824e+04 -1.50357e+04 -1.23374e+05 3.06923e+04 -9.26817e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 -2.45782e+01 2.07826e-04 DD step 137559999 load imb.: force 26.7% Step Time Lambda 137560000 2751200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95986e+03 1.21659e+04 2.25917e+01 5.00084e+01 -8.87279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44633e+04 -1.50864e+04 -1.23079e+05 3.03703e+04 -9.27090e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 -1.10122e+01 1.90572e-04 DD step 137564999 load imb.: force 22.5% Step Time Lambda 137565000 2751300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13918e+03 1.19850e+04 1.46705e+01 6.24979e+01 -8.89459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41461e+04 -1.51192e+04 -1.23010e+05 3.09282e+04 -9.20816e+04 Temperature Pressure (bar) Constr. rmsd 3.02914e+02 -2.23303e+01 1.98933e-04 DD step 137569999 load imb.: force 20.0% Step Time Lambda 137570000 2751400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17499e+03 1.17396e+04 2.08410e+01 8.65211e+01 -8.89509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35748e+04 -1.50433e+04 -1.22547e+05 3.09006e+04 -9.16465e+04 Temperature Pressure (bar) Constr. rmsd 3.02644e+02 1.08624e+02 1.95552e-04 DD step 137574999 load imb.: force 23.5% Step Time Lambda 137575000 2751500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21035e+03 1.19757e+04 1.59746e+01 5.89776e+01 -8.95794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41783e+04 -1.52211e+04 -1.23718e+05 3.08451e+04 -9.28727e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 -2.76156e+01 2.01081e-04 DD step 137579999 load imb.: force 23.0% Step Time Lambda 137580000 2751600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14710e+03 1.18955e+04 1.45748e+01 5.83787e+01 -8.88563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41498e+04 -1.50066e+04 -1.22897e+05 3.09953e+04 -9.19018e+04 Temperature Pressure (bar) Constr. rmsd 3.03572e+02 -2.61115e+01 1.95660e-04 DD step 137584999 load imb.: force 21.3% Step Time Lambda 137585000 2751700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96097e+03 1.18219e+04 1.55147e+01 5.14853e+01 -8.90939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30849e+04 -1.48879e+04 -1.22217e+05 3.06859e+04 -9.15311e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 -1.14030e+01 1.95086e-04 DD step 137589999 load imb.: force 21.3% Step Time Lambda 137590000 2751800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03184e+03 1.19215e+04 1.36119e+01 5.02413e+01 -8.95209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44268e+04 -1.50577e+04 -1.23988e+05 3.04990e+04 -9.34892e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 -4.87125e+01 1.99397e-04 DD step 137594999 load imb.: force 25.1% Step Time Lambda 137595000 2751900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07573e+03 1.20485e+04 1.78138e+01 4.13874e+01 -8.92994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41878e+04 -1.48938e+04 -1.23198e+05 3.04216e+04 -9.27759e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 2.03723e+01 1.92877e-04 DD step 137599999 load imb.: force 23.2% Step Time Lambda 137600000 2752000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22420e+03 1.19250e+04 1.99887e+01 7.79834e+01 -8.95539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33889e+04 -1.48994e+04 -1.22595e+05 3.08869e+04 -9.17082e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 4.18085e+00 2.13934e-04 DD step 137604999 load imb.: force 25.4% Step Time Lambda 137605000 2752100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98456e+03 1.19310e+04 1.90428e+01 6.06479e+01 -8.88608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38950e+04 -1.49860e+04 -1.22747e+05 3.06052e+04 -9.21414e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 5.27152e+01 1.88860e-04 DD step 137609999 load imb.: force 26.0% Step Time Lambda 137610000 2752200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97887e+03 1.19487e+04 2.56367e+01 3.80809e+01 -8.89489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42500e+04 -1.50851e+04 -1.23293e+05 3.03748e+04 -9.29180e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 -5.84614e+01 1.86908e-04 DD step 137614999 load imb.: force 23.0% Step Time Lambda 137615000 2752300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95958e+03 1.20597e+04 2.27695e+01 8.02678e+01 -8.92141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40646e+04 -1.50206e+04 -1.23177e+05 3.08951e+04 -9.22819e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 -3.91414e+01 1.95309e-04 DD step 137619999 load imb.: force 21.9% Step Time Lambda 137620000 2752400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21008e+03 1.18740e+04 1.60985e+01 7.05566e+01 -8.91254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40150e+04 -1.49702e+04 -1.22940e+05 3.08534e+04 -9.20865e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 1.03835e+02 2.01051e-04 DD step 137624999 load imb.: force 24.5% Step Time Lambda 137625000 2752500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10787e+03 1.19625e+04 1.84413e+01 6.39726e+01 -8.88153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40754e+04 -1.49129e+04 -1.22651e+05 3.06277e+04 -9.20231e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 -2.41475e+01 2.00369e-04 DD step 137629999 load imb.: force 25.1% Step Time Lambda 137630000 2752600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97636e+03 1.19304e+04 1.69276e+01 4.95467e+01 -8.97404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40895e+04 -1.51067e+04 -1.23963e+05 3.06410e+04 -9.33224e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 3.16006e+01 1.96325e-04 DD step 137634999 load imb.: force 25.3% Step Time Lambda 137635000 2752700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08038e+03 1.16917e+04 2.02929e+01 7.26742e+01 -8.93193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36252e+04 -1.49714e+04 -1.23051e+05 3.11822e+04 -9.18686e+04 Temperature Pressure (bar) Constr. rmsd 3.05402e+02 3.83546e+01 1.97854e-04 DD step 137639999 load imb.: force 26.0% Step Time Lambda 137640000 2752800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91804e+03 1.18093e+04 4.74172e+01 4.69925e+01 -8.88176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40060e+04 -1.50123e+04 -1.23014e+05 3.04085e+04 -9.26058e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 5.74379e+01 1.95003e-04 DD step 137644999 load imb.: force 23.8% Step Time Lambda 137645000 2752900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05120e+03 1.19751e+04 1.36390e+01 6.26896e+01 -8.91870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40146e+04 -1.49308e+04 -1.23030e+05 3.06093e+04 -9.24204e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 1.30143e+02 2.02554e-04 DD step 137649999 load imb.: force 21.7% Step Time Lambda 137650000 2753000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15758e+03 1.17368e+04 1.89956e+01 7.60373e+01 -8.91814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32225e+04 -1.50035e+04 -1.22418e+05 3.12895e+04 -9.11284e+04 Temperature Pressure (bar) Constr. rmsd 3.06453e+02 3.91178e+01 1.94936e-04 DD step 137654999 load imb.: force 25.1% Step Time Lambda 137655000 2753100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05476e+03 1.19967e+04 1.65674e+01 4.67459e+01 -8.91507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37828e+04 -1.50939e+04 -1.22913e+05 3.04768e+04 -9.24359e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 -4.93596e+01 1.89870e-04 DD step 137659999 load imb.: force 24.7% Step Time Lambda 137660000 2753200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16901e+03 1.17146e+04 1.21167e+01 7.87608e+01 -8.94636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36375e+04 -1.51274e+04 -1.23254e+05 3.06656e+04 -9.25884e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 3.13621e+01 2.02984e-04 DD step 137664999 load imb.: force 25.2% Step Time Lambda 137665000 2753300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14637e+03 1.18443e+04 2.10613e+01 4.36054e+01 -8.91177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43522e+04 -1.52083e+04 -1.23623e+05 3.07136e+04 -9.29091e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 5.54355e+01 1.84144e-04 DD step 137669999 load imb.: force 24.4% Step Time Lambda 137670000 2753400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21481e+03 1.17336e+04 1.53676e+01 5.83508e+01 -8.95967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32010e+04 -1.49229e+04 -1.22698e+05 3.08147e+04 -9.18838e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 6.57595e+00 1.97463e-04 DD step 137674999 load imb.: force 25.2% Step Time Lambda 137675000 2753500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04837e+03 1.18714e+04 1.70907e+01 5.50009e+01 -8.93393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32181e+04 -1.48867e+04 -1.22452e+05 3.04165e+04 -9.20357e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 3.62875e+00 1.98624e-04 DD step 137679999 load imb.: force 22.6% Step Time Lambda 137680000 2753600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95825e+03 1.19781e+04 1.00289e+01 8.13276e+01 -8.91330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36887e+04 -1.50099e+04 -1.22804e+05 3.08650e+04 -9.19388e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 -2.47163e+01 2.00322e-04 DD step 137684999 load imb.: force 24.5% Step Time Lambda 137685000 2753700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09433e+03 1.19578e+04 2.90671e+01 6.40506e+01 -8.92384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43464e+04 -1.49623e+04 -1.23402e+05 3.08480e+04 -9.25538e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 -1.45081e+01 2.05843e-04 DD step 137689999 load imb.: force 22.7% Step Time Lambda 137690000 2753800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78889e+03 1.18742e+04 2.56024e+01 5.83859e+01 -8.93437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37182e+04 -1.49454e+04 -1.23260e+05 3.06597e+04 -9.26006e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -3.19402e+01 1.93755e-04 DD step 137694999 load imb.: force 22.4% Step Time Lambda 137695000 2753900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99902e+03 1.18453e+04 2.06715e+01 4.06651e+01 -8.91101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36954e+04 -1.49463e+04 -1.22846e+05 3.07260e+04 -9.21201e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 9.53908e+01 2.02580e-04 DD step 137699999 load imb.: force 22.3% Step Time Lambda 137700000 2754000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18625e+03 1.17051e+04 1.86813e+01 5.53414e+01 -8.93671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38785e+04 -1.49533e+04 -1.23233e+05 3.07074e+04 -9.25260e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 2.79558e+01 1.95211e-04 DD step 137704999 load imb.: force 23.9% Step Time Lambda 137705000 2754100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10638e+03 1.17689e+04 2.01857e+01 6.46306e+01 -8.92509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40587e+04 -1.51392e+04 -1.23489e+05 3.11342e+04 -9.23545e+04 Temperature Pressure (bar) Constr. rmsd 3.04932e+02 9.37153e+01 1.94721e-04 DD step 137709999 load imb.: force 22.9% Step Time Lambda 137710000 2754200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00315e+03 1.19998e+04 2.65501e+01 6.36695e+01 -8.98261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40377e+04 -1.49955e+04 -1.23766e+05 3.03998e+04 -9.33664e+04 Temperature Pressure (bar) Constr. rmsd 2.97739e+02 -5.03149e+00 1.87119e-04 DD step 137714999 load imb.: force 20.3% Step Time Lambda 137715000 2754300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07972e+03 1.19644e+04 1.99018e+01 6.47482e+01 -8.92334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39722e+04 -1.49397e+04 -1.23016e+05 3.09503e+04 -9.20662e+04 Temperature Pressure (bar) Constr. rmsd 3.03130e+02 -6.39772e+01 2.02886e-04 DD step 137719999 load imb.: force 22.3% Step Time Lambda 137720000 2754400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15381e+03 1.17902e+04 9.23436e+00 4.99924e+01 -8.89689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38889e+04 -1.49771e+04 -1.22832e+05 3.08517e+04 -9.19801e+04 Temperature Pressure (bar) Constr. rmsd 3.02165e+02 7.53583e+01 1.87227e-04 DD step 137724999 load imb.: force 23.8% Step Time Lambda 137725000 2754500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95536e+03 1.18789e+04 1.42720e+01 7.27948e+01 -8.95278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37806e+04 -1.50416e+04 -1.23429e+05 3.02817e+04 -9.31470e+04 Temperature Pressure (bar) Constr. rmsd 2.96582e+02 -5.97148e+00 1.90296e-04 DD step 137729999 load imb.: force 22.4% Step Time Lambda 137730000 2754600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18815e+03 1.19556e+04 1.35455e+01 7.82396e+01 -8.95137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40903e+04 -1.51397e+04 -1.23508e+05 3.09257e+04 -9.25824e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 1.07420e+02 2.03095e-04 DD step 137734999 load imb.: force 24.3% Step Time Lambda 137735000 2754700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97153e+03 1.20381e+04 2.91886e+01 3.52912e+01 -8.89134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44423e+04 -1.50774e+04 -1.23359e+05 3.12707e+04 -9.20883e+04 Temperature Pressure (bar) Constr. rmsd 3.06268e+02 2.95905e+01 2.04658e-04 DD step 137739999 load imb.: force 22.9% Step Time Lambda 137740000 2754800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02345e+03 1.21556e+04 9.49536e+00 6.01562e+01 -8.96457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43968e+04 -1.51333e+04 -1.23927e+05 3.03827e+04 -9.35444e+04 Temperature Pressure (bar) Constr. rmsd 2.97571e+02 7.43459e+01 1.90539e-04 DD step 137744999 load imb.: force 23.7% Step Time Lambda 137745000 2754900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97768e+03 1.18698e+04 1.67038e+01 5.11151e+01 -8.92964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38388e+04 -1.50915e+04 -1.23311e+05 3.07363e+04 -9.25752e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 8.14251e+00 1.95307e-04 DD step 137749999 load imb.: force 20.3% Step Time Lambda 137750000 2755000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07896e+03 1.20608e+04 1.34885e+01 5.54328e+01 -8.90689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42572e+04 -1.50185e+04 -1.23136e+05 3.11052e+04 -9.20308e+04 Temperature Pressure (bar) Constr. rmsd 3.04647e+02 6.67646e+01 1.92513e-04 DD step 137754999 load imb.: force 25.0% Step Time Lambda 137755000 2755100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03115e+03 1.19147e+04 1.81863e+01 5.65361e+01 -8.93601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35550e+04 -1.49617e+04 -1.22856e+05 3.13572e+04 -9.14990e+04 Temperature Pressure (bar) Constr. rmsd 3.07115e+02 1.59784e+01 2.07994e-04 DD step 137759999 load imb.: force 21.1% Step Time Lambda 137760000 2755200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15527e+03 1.18741e+04 2.79057e+01 5.17687e+01 -8.95763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44195e+04 -1.51908e+04 -1.24077e+05 3.08417e+04 -9.32358e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 3.52644e+01 2.11179e-04 DD step 137764999 load imb.: force 23.6% Step Time Lambda 137765000 2755300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96581e+03 1.16496e+04 2.20504e+01 4.58282e+01 -8.88786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37081e+04 -1.47722e+04 -1.22676e+05 3.09533e+04 -9.17222e+04 Temperature Pressure (bar) Constr. rmsd 3.03160e+02 5.41097e+01 1.98267e-04 DD step 137769999 load imb.: force 21.5% Step Time Lambda 137770000 2755400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09929e+03 1.17986e+04 2.62002e+01 5.55310e+01 -8.93880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31882e+04 -1.49955e+04 -1.22592e+05 3.05467e+04 -9.20455e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 -3.38663e+01 2.06237e-04 DD step 137774999 load imb.: force 23.8% Step Time Lambda 137775000 2755500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14081e+03 1.17395e+04 2.29400e+01 6.62530e+01 -8.91789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37920e+04 -1.48720e+04 -1.22873e+05 3.06949e+04 -9.21784e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 -1.67425e+01 1.85734e-04 DD step 137779999 load imb.: force 26.9% Step Time Lambda 137780000 2755600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81198e+03 1.18636e+04 1.96285e+01 3.98794e+01 -8.90142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42687e+04 -1.49780e+04 -1.23526e+05 3.02693e+04 -9.32566e+04 Temperature Pressure (bar) Constr. rmsd 2.96461e+02 -9.12954e+00 1.92299e-04 DD step 137784999 load imb.: force 23.6% Step Time Lambda 137785000 2755700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94307e+03 1.18767e+04 1.53716e+01 6.13995e+01 -8.94435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29312e+04 -1.49822e+04 -1.22460e+05 3.06975e+04 -9.17629e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 -1.80696e+01 2.11870e-04 DD step 137789999 load imb.: force 25.2% Step Time Lambda 137790000 2755800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06807e+03 1.18033e+04 1.84933e+01 6.93330e+01 -8.91861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42903e+04 -1.50061e+04 -1.23523e+05 3.07115e+04 -9.28118e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 6.72253e+01 1.80613e-04 DD step 137794999 load imb.: force 21.6% Step Time Lambda 137795000 2755900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98512e+03 1.18232e+04 1.54654e+01 7.10930e+01 -8.97927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41086e+04 -1.50525e+04 -1.24059e+05 3.08767e+04 -9.31823e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 6.26054e+01 1.89626e-04 DD step 137799999 load imb.: force 23.9% Step Time Lambda 137800000 2756000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02752e+03 1.19621e+04 1.77596e+01 5.24090e+01 -8.91973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41453e+04 -1.50162e+04 -1.23299e+05 3.12080e+04 -9.20911e+04 Temperature Pressure (bar) Constr. rmsd 3.05654e+02 -1.59054e+01 2.10382e-04 DD step 137804999 load imb.: force 22.1% Step Time Lambda 137805000 2756100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05573e+03 1.19219e+04 1.35193e+01 8.09895e+01 -8.92841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39565e+04 -1.51545e+04 -1.23323e+05 3.05890e+04 -9.27340e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -5.09565e+01 1.92633e-04 DD step 137809999 load imb.: force 22.4% Step Time Lambda 137810000 2756200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10198e+03 1.20105e+04 1.11337e+01 5.80824e+01 -8.92615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42525e+04 -1.51186e+04 -1.23451e+05 3.05124e+04 -9.29385e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 -7.23201e+01 1.83178e-04 DD step 137814999 load imb.: force 21.8% Step Time Lambda 137815000 2756300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03602e+03 1.17262e+04 1.01099e+01 5.62769e+01 -8.95155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32225e+04 -1.49291e+04 -1.22838e+05 3.11381e+04 -9.17004e+04 Temperature Pressure (bar) Constr. rmsd 3.04970e+02 6.48599e+01 2.13891e-04 DD step 137819999 load imb.: force 28.3% Step Time Lambda 137820000 2756400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26182e+03 1.17224e+04 1.41906e+01 6.64294e+01 -8.92478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35740e+04 -1.50001e+04 -1.22757e+05 3.03055e+04 -9.24515e+04 Temperature Pressure (bar) Constr. rmsd 2.96815e+02 -3.08163e+01 1.99139e-04 DD step 137824999 load imb.: force 26.1% Step Time Lambda 137825000 2756500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03132e+03 1.19442e+04 1.64055e+01 4.64439e+01 -8.93772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41265e+04 -1.49692e+04 -1.23435e+05 3.07038e+04 -9.27308e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 1.15837e+01 2.02147e-04 DD step 137829999 load imb.: force 24.6% Step Time Lambda 137830000 2756600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13431e+03 1.19023e+04 2.41908e+01 6.65959e+01 -8.96083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31884e+04 -1.49390e+04 -1.22608e+05 3.06218e+04 -9.19865e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 3.09943e+01 1.90261e-04 DD step 137834999 load imb.: force 23.0% Step Time Lambda 137835000 2756700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01510e+03 1.20303e+04 2.02666e+01 6.71203e+01 -8.90397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42925e+04 -1.49691e+04 -1.23169e+05 3.01228e+04 -9.30457e+04 Temperature Pressure (bar) Constr. rmsd 2.95026e+02 4.33498e+00 1.96309e-04 DD step 137839999 load imb.: force 23.1% Step Time Lambda 137840000 2756800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91621e+03 1.21195e+04 2.39569e+01 7.80233e+01 -8.94412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45964e+04 -1.50121e+04 -1.23912e+05 3.03952e+04 -9.35169e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 6.62967e+01 2.00775e-04 DD step 137844999 load imb.: force 27.3% Step Time Lambda 137845000 2756900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89652e+03 1.17846e+04 2.38800e+01 7.41053e+01 -8.94245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39245e+04 -1.49624e+04 -1.23532e+05 3.02404e+04 -9.32920e+04 Temperature Pressure (bar) Constr. rmsd 2.96177e+02 1.91949e+01 1.94092e-04 DD step 137849999 load imb.: force 18.5% Step Time Lambda 137850000 2757000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97065e+03 1.18833e+04 1.20260e+01 6.30224e+01 -8.94477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39036e+04 -1.50858e+04 -1.23508e+05 3.07070e+04 -9.28010e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 -7.40683e+00 2.10550e-04 DD step 137854999 load imb.: force 24.5% Step Time Lambda 137855000 2757100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23163e+03 1.20132e+04 2.00199e+01 5.61116e+01 -8.95018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44015e+04 -1.51256e+04 -1.23708e+05 3.08634e+04 -9.28446e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 5.82166e+00 1.95941e-04 DD step 137859999 load imb.: force 20.4% Step Time Lambda 137860000 2757200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02848e+03 1.19227e+04 3.95882e+01 7.24539e+01 -8.95909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.49951e+04 -1.23998e+05 3.03876e+04 -9.36102e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 2.47139e+01 2.05900e-04 DD step 137864999 load imb.: force 28.0% Step Time Lambda 137865000 2757300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12112e+03 1.17119e+04 1.37332e+01 6.02521e+01 -8.95261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30998e+04 -1.48658e+04 -1.22585e+05 3.07223e+04 -9.18625e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 -4.70895e+01 2.00474e-04 DD step 137869999 load imb.: force 22.2% Step Time Lambda 137870000 2757400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15293e+03 1.18251e+04 2.08194e+01 5.97126e+01 -8.95107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42578e+04 -1.50080e+04 -1.23718e+05 3.06565e+04 -9.30615e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 2.93520e+01 1.94009e-04 DD step 137874999 load imb.: force 23.2% Step Time Lambda 137875000 2757500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93780e+03 1.19407e+04 1.27046e+01 6.23166e+01 -8.93363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40519e+04 -1.51326e+04 -1.23567e+05 3.08219e+04 -9.27454e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 -3.94056e+01 1.90387e-04 DD step 137879999 load imb.: force 23.2% Step Time Lambda 137880000 2757600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07305e+03 1.19058e+04 1.31525e+01 7.48137e+01 -8.92671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45790e+04 -1.51496e+04 -1.23929e+05 3.08297e+04 -9.30992e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -5.59422e+01 2.08417e-04 DD step 137884999 load imb.: force 22.7% Step Time Lambda 137885000 2757700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.18442e+04 2.75973e+01 5.08377e+01 -8.93506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37070e+04 -1.50247e+04 -1.23144e+05 3.06843e+04 -9.24593e+04 Temperature Pressure (bar) Constr. rmsd 3.00525e+02 -5.22693e+01 1.89562e-04 DD step 137889999 load imb.: force 20.0% Step Time Lambda 137890000 2757800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89243e+03 1.17196e+04 2.61466e+01 6.61134e+01 -8.89833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38637e+04 -1.49814e+04 -1.23124e+05 3.06834e+04 -9.24408e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 1.60391e+01 1.90474e-04 DD step 137894999 load imb.: force 22.8% Step Time Lambda 137895000 2757900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13049e+03 1.19324e+04 2.00766e+01 5.48048e+01 -8.94415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42516e+04 -1.49759e+04 -1.23531e+05 3.10281e+04 -9.25031e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 -1.91633e+01 2.02698e-04 DD step 137899999 load imb.: force 25.6% Step Time Lambda 137900000 2758000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06283e+03 1.20273e+04 1.01999e+01 5.91845e+01 -8.97070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40808e+04 -1.50610e+04 -1.23689e+05 3.09390e+04 -9.27502e+04 Temperature Pressure (bar) Constr. rmsd 3.03020e+02 -1.73880e+01 1.97511e-04 DD step 137904999 load imb.: force 24.0% Step Time Lambda 137905000 2758100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98818e+03 1.21502e+04 1.37939e+01 7.10156e+01 -8.89212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49019e+04 -1.51126e+04 -1.23712e+05 3.05055e+04 -9.32070e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 5.01813e+00 2.02719e-04 DD step 137909999 load imb.: force 22.0% Step Time Lambda 137910000 2758200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98405e+03 1.17976e+04 2.64297e+01 6.05327e+01 -8.94916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38636e+04 -1.49331e+04 -1.23420e+05 3.02367e+04 -9.31831e+04 Temperature Pressure (bar) Constr. rmsd 2.96141e+02 -1.03067e+01 1.93937e-04 DD step 137914999 load imb.: force 24.1% Step Time Lambda 137915000 2758300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04603e+03 1.20391e+04 1.54858e+01 5.68692e+01 -8.92411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43680e+04 -1.51616e+04 -1.23613e+05 3.08327e+04 -9.27805e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 -5.36606e+01 2.07922e-04 DD step 137919999 load imb.: force 25.1% Step Time Lambda 137920000 2758400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11352e+03 1.20105e+04 1.68536e+01 5.97309e+01 -8.96708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40551e+04 -1.50925e+04 -1.23618e+05 3.07264e+04 -9.28914e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 -6.32935e+01 1.97270e-04 DD step 137924999 load imb.: force 20.0% Step Time Lambda 137925000 2758500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91115e+03 1.16222e+04 1.32715e+01 4.95587e+01 -8.93205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40789e+04 -1.49541e+04 -1.23757e+05 3.02859e+04 -9.34714e+04 Temperature Pressure (bar) Constr. rmsd 2.96623e+02 -3.23953e+00 1.86899e-04 DD step 137929999 load imb.: force 22.8% Step Time Lambda 137930000 2758600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98511e+03 1.20556e+04 1.17972e+01 5.01706e+01 -8.94626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43886e+04 -1.51229e+04 -1.23871e+05 3.04801e+04 -9.33914e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 -8.20333e+01 1.87086e-04 DD step 137934999 load imb.: force 23.6% Step Time Lambda 137935000 2758700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04833e+03 1.20728e+04 1.80490e+01 6.05411e+01 -8.93315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43011e+04 -1.52510e+04 -1.23684e+05 3.04473e+04 -9.32365e+04 Temperature Pressure (bar) Constr. rmsd 2.98204e+02 -1.77115e+01 1.97875e-04 DD step 137939999 load imb.: force 22.3% Step Time Lambda 137940000 2758800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06103e+03 1.18041e+04 1.14454e+01 6.72005e+01 -8.95382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35554e+04 -1.49153e+04 -1.23065e+05 3.04045e+04 -9.26605e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 2.96572e+01 1.98442e-04 DD step 137944999 load imb.: force 20.5% Step Time Lambda 137945000 2758900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07106e+03 1.16835e+04 1.19793e+01 6.47031e+01 -8.95274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34252e+04 -1.49675e+04 -1.23089e+05 3.08467e+04 -9.22420e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 1.24343e+01 2.01182e-04 DD step 137949999 load imb.: force 25.7% Step Time Lambda 137950000 2759000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00914e+03 1.19731e+04 2.64472e+01 6.74980e+01 -8.95556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43068e+04 -1.50332e+04 -1.23819e+05 3.07299e+04 -9.30896e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 6.39021e+01 2.05379e-04 DD step 137954999 load imb.: force 22.7% Step Time Lambda 137955000 2759100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09998e+03 1.18645e+04 1.21449e+01 5.45332e+01 -8.97120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42687e+04 -1.51275e+04 -1.24077e+05 3.06200e+04 -9.34571e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 8.58879e+01 1.89551e-04 DD step 137959999 load imb.: force 21.9% Step Time Lambda 137960000 2759200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11228e+03 1.20445e+04 1.60040e+01 5.15768e+01 -8.92090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49078e+04 -1.51279e+04 -1.24020e+05 3.05778e+04 -9.34427e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 9.78803e+01 1.99450e-04 DD step 137964999 load imb.: force 26.6% Step Time Lambda 137965000 2759300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94623e+03 1.17458e+04 1.67755e+01 7.83458e+01 -8.94616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34252e+04 -1.48184e+04 -1.22918e+05 3.06430e+04 -9.22751e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 1.18503e+02 1.94120e-04 DD step 137969999 load imb.: force 21.5% Step Time Lambda 137970000 2759400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14796e+03 1.17908e+04 1.19896e+01 5.68692e+01 -8.95510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41668e+04 -1.50806e+04 -1.23791e+05 3.10707e+04 -9.27200e+04 Temperature Pressure (bar) Constr. rmsd 3.04310e+02 -6.58374e+01 1.93424e-04 DD step 137974999 load imb.: force 23.5% Step Time Lambda 137975000 2759500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98516e+03 1.16714e+04 1.27173e+01 5.34175e+01 -8.94254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34053e+04 -1.48903e+04 -1.22998e+05 3.04219e+04 -9.25766e+04 Temperature Pressure (bar) Constr. rmsd 2.97955e+02 -1.78667e+01 1.99006e-04 DD step 137979999 load imb.: force 20.3% Step Time Lambda 137980000 2759600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23218e+03 1.18415e+04 1.96660e+01 4.49562e+01 -8.92786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43224e+04 -1.52607e+04 -1.23723e+05 3.08312e+04 -9.28922e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 1.08882e+02 1.97362e-04 DD step 137984999 load imb.: force 27.4% Step Time Lambda 137985000 2759700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97307e+03 1.18581e+04 2.47244e+01 6.26934e+01 -8.96039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34520e+04 -1.50046e+04 -1.23142e+05 3.08476e+04 -9.22944e+04 Temperature Pressure (bar) Constr. rmsd 3.02125e+02 8.22385e+01 1.95745e-04 DD step 137989999 load imb.: force 22.9% Step Time Lambda 137990000 2759800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21060e+03 1.20198e+04 2.47544e+01 6.14551e+01 -8.91534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41914e+04 -1.51688e+04 -1.23197e+05 3.06129e+04 -9.25841e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 1.96323e+01 1.99102e-04 DD step 137994999 load imb.: force 19.5% Step Time Lambda 137995000 2759900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03453e+03 1.19095e+04 1.66672e+01 7.39891e+01 -8.97092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35258e+04 -1.48295e+04 -1.23030e+05 3.05022e+04 -9.25276e+04 Temperature Pressure (bar) Constr. rmsd 2.98742e+02 6.52823e+01 1.93320e-04 DD step 137999999 load imb.: force 21.9% Step Time Lambda 138000000 2760000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03754e+03 1.17875e+04 7.73272e+00 4.72241e+01 -8.95817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43304e+04 -1.50168e+04 -1.24049e+05 3.06380e+04 -9.34108e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 -5.42824e+01 1.96406e-04 Writing checkpoint, step 138004365 at Sun Apr 5 04:39:02 2015 DD step 138004999 load imb.: force 24.9% Step Time Lambda 138005000 2760100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01863e+03 1.19276e+04 1.87519e+01 6.52039e+01 -8.93016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37941e+04 -1.50781e+04 -1.23144e+05 3.05194e+04 -9.26242e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 -3.23531e+01 1.94057e-04 DD step 138009999 load imb.: force 21.6% Step Time Lambda 138010000 2760200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06679e+03 1.18194e+04 6.92945e+00 5.69680e+01 -8.91341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41550e+04 -1.49656e+04 -1.23305e+05 3.08354e+04 -9.24693e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 -4.26508e+01 1.89686e-04 DD step 138014999 load imb.: force 25.2% Step Time Lambda 138015000 2760300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19747e+03 1.18223e+04 2.36517e+01 8.38836e+01 -8.94087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40838e+04 -1.50575e+04 -1.23423e+05 3.06647e+04 -9.27581e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 -4.42409e+01 2.03816e-04 DD step 138019999 load imb.: force 22.8% Step Time Lambda 138020000 2760400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97350e+03 1.16250e+04 2.72954e+01 7.27686e+01 -8.94930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34222e+04 -1.47973e+04 -1.23014e+05 3.10515e+04 -9.19624e+04 Temperature Pressure (bar) Constr. rmsd 3.04122e+02 -4.87216e+01 2.10149e-04 DD step 138024999 load imb.: force 24.0% Step Time Lambda 138025000 2760500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14236e+03 1.19534e+04 2.52999e+01 8.22701e+01 -8.96884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34751e+04 -1.49725e+04 -1.22933e+05 3.06199e+04 -9.23128e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 -2.85556e+01 1.90477e-04 DD step 138029999 load imb.: force 24.2% Step Time Lambda 138030000 2760600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88095e+03 1.18406e+04 1.51379e+01 6.04834e+01 -8.92192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40145e+04 -1.49719e+04 -1.23409e+05 3.05464e+04 -9.28622e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 1.80270e+01 2.09392e-04 DD step 138034999 load imb.: force 22.9% Step Time Lambda 138035000 2760700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12493e+03 1.19377e+04 2.23621e+01 7.17683e+01 -8.91058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37174e+04 -1.49802e+04 -1.22647e+05 3.12823e+04 -9.13644e+04 Temperature Pressure (bar) Constr. rmsd 3.06382e+02 8.78517e+01 2.07283e-04 DD step 138039999 load imb.: force 24.1% Step Time Lambda 138040000 2760800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15179e+03 1.18674e+04 1.50656e+01 4.62709e+01 -8.91153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40464e+04 -1.50630e+04 -1.23144e+05 3.05437e+04 -9.26004e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 -3.19482e+01 1.89117e-04 DD step 138044999 load imb.: force 23.6% Step Time Lambda 138045000 2760900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10346e+03 1.17092e+04 1.40283e+01 4.39199e+01 -8.95077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37936e+04 -1.50143e+04 -1.23445e+05 3.05000e+04 -9.29450e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 1.10058e+02 2.02456e-04 DD step 138049999 load imb.: force 25.5% Step Time Lambda 138050000 2761000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10173e+03 1.14626e+04 1.78763e+01 5.12015e+01 -8.97895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32833e+04 -1.48510e+04 -1.23290e+05 3.04140e+04 -9.28764e+04 Temperature Pressure (bar) Constr. rmsd 2.97878e+02 -4.36096e+01 1.92468e-04 DD step 138054999 load imb.: force 24.9% Step Time Lambda 138055000 2761100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17128e+03 1.20627e+04 1.90226e+01 4.46201e+01 -8.95914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41973e+04 -1.51726e+04 -1.23664e+05 3.00181e+04 -9.36456e+04 Temperature Pressure (bar) Constr. rmsd 2.94001e+02 -4.32726e+01 1.99441e-04 DD step 138059999 load imb.: force 23.1% Step Time Lambda 138060000 2761200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95375e+03 1.17485e+04 1.49376e+01 6.61659e+01 -8.95374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36778e+04 -1.49453e+04 -1.23377e+05 3.06058e+04 -9.27713e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -3.22629e+01 1.93877e-04 DD step 138064999 load imb.: force 27.8% Step Time Lambda 138065000 2761300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36112e+03 1.19874e+04 1.35747e+01 6.86584e+01 -8.99850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34543e+04 -1.51587e+04 -1.23167e+05 3.04801e+04 -9.26871e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 3.43832e+01 2.04228e-04 DD step 138069999 load imb.: force 28.2% Step Time Lambda 138070000 2761400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16134e+03 1.17530e+04 1.42797e+01 5.90417e+01 -8.92300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38997e+04 -1.49500e+04 -1.23092e+05 3.07764e+04 -9.23157e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 4.69155e+00 1.96788e-04 DD step 138074999 load imb.: force 21.2% Step Time Lambda 138075000 2761500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10230e+03 1.18448e+04 1.82930e+01 6.93723e+01 -8.89978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47097e+04 -1.50036e+04 -1.23676e+05 3.10001e+04 -9.26762e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 1.92752e+01 1.97932e-04 DD step 138079999 load imb.: force 22.6% Step Time Lambda 138080000 2761600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13679e+03 1.15895e+04 2.19985e+01 5.39205e+01 -8.90473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37127e+04 -1.49486e+04 -1.22906e+05 3.03068e+04 -9.25995e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 1.12164e+02 1.95744e-04 DD step 138084999 load imb.: force 24.4% Step Time Lambda 138085000 2761700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07219e+03 1.18645e+04 2.35935e+01 4.80923e+01 -8.87429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40562e+04 -1.50986e+04 -1.22889e+05 3.08494e+04 -9.20399e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -3.94551e+00 1.98606e-04 DD step 138089999 load imb.: force 19.5% Step Time Lambda 138090000 2761800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04217e+03 1.19648e+04 2.35112e+01 5.33024e+01 -8.93484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41821e+04 -1.50094e+04 -1.23456e+05 3.07431e+04 -9.27130e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 2.94557e+01 1.96967e-04 DD step 138094999 load imb.: force 20.2% Step Time Lambda 138095000 2761900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03553e+03 1.20806e+04 2.50094e+01 4.69025e+01 -9.00874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38712e+04 -1.50230e+04 -1.23794e+05 3.07846e+04 -9.30090e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 -1.40853e+02 2.00219e-04 DD step 138099999 load imb.: force 24.1% Step Time Lambda 138100000 2762000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03113e+03 1.18308e+04 1.49194e+01 4.70633e+01 -8.94697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39742e+04 -1.50464e+04 -1.23566e+05 3.07619e+04 -9.28045e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 1.28651e+02 1.93410e-04 DD step 138104999 load imb.: force 28.8% Step Time Lambda 138105000 2762100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23654e+03 1.18040e+04 1.14487e+01 3.64895e+01 -8.92012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44433e+04 -1.51087e+04 -1.23665e+05 3.05190e+04 -9.31458e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 1.13687e+02 1.98903e-04 DD step 138109999 load imb.: force 24.8% Step Time Lambda 138110000 2762200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03927e+03 1.16368e+04 2.86659e+01 3.87722e+01 -8.91525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30756e+04 -1.48985e+04 -1.22383e+05 3.06075e+04 -9.17755e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -1.08820e+01 1.99349e-04 DD step 138114999 load imb.: force 21.9% Step Time Lambda 138115000 2762300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99677e+03 1.17275e+04 2.20318e+01 6.92344e+01 -8.87611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43620e+04 -1.50750e+04 -1.23383e+05 3.04617e+04 -9.29210e+04 Temperature Pressure (bar) Constr. rmsd 2.98345e+02 2.15284e+02 1.88976e-04 DD step 138119999 load imb.: force 20.8% Step Time Lambda 138120000 2762400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96863e+03 1.17048e+04 2.09270e+01 7.23698e+01 -8.94398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.49870e+04 -1.23923e+05 3.07764e+04 -9.31468e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 -4.88492e+01 2.00610e-04 DD step 138124999 load imb.: force 20.6% Step Time Lambda 138125000 2762500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89404e+03 1.17532e+04 1.27019e+01 8.71919e+01 -8.94746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31661e+04 -1.49060e+04 -1.22800e+05 3.06692e+04 -9.21305e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 -3.43708e+01 1.89546e-04 DD step 138129999 load imb.: force 21.4% Step Time Lambda 138130000 2762600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86473e+03 1.18558e+04 2.23482e+01 5.93630e+01 -8.93215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32801e+04 -1.49643e+04 -1.22764e+05 3.05656e+04 -9.21981e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 -3.78586e+01 1.92893e-04 DD step 138134999 load imb.: force 21.8% Step Time Lambda 138135000 2762700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98618e+03 1.19904e+04 1.43069e+01 5.34909e+01 -8.97842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41151e+04 -1.51419e+04 -1.23997e+05 3.11834e+04 -9.28135e+04 Temperature Pressure (bar) Constr. rmsd 3.05414e+02 -1.33807e+01 1.90993e-04 DD step 138139999 load imb.: force 21.5% Step Time Lambda 138140000 2762800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06836e+03 1.16916e+04 1.67453e+01 5.13142e+01 -8.91649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.50164e+04 -1.23342e+05 3.07446e+04 -9.25972e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 -3.46650e+01 1.90232e-04 DD step 138144999 load imb.: force 23.1% Step Time Lambda 138145000 2762900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28792e+03 1.17935e+04 1.72094e+01 5.89126e+01 -9.00232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36590e+04 -1.49767e+04 -1.23501e+05 3.08632e+04 -9.26381e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 -4.40582e+01 1.87462e-04 DD step 138149999 load imb.: force 21.8% Step Time Lambda 138150000 2763000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98821e+03 1.20830e+04 1.28974e+01 6.53574e+01 -8.98141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.50613e+04 -1.24096e+05 3.06512e+04 -9.34447e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 1.22020e+01 2.02232e-04 DD step 138154999 load imb.: force 22.6% Step Time Lambda 138155000 2763100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98933e+03 1.18132e+04 1.03673e+01 5.67029e+01 -8.91731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.49514e+04 -1.23799e+05 3.04198e+04 -9.33791e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 9.96751e+01 1.94035e-04 DD step 138159999 load imb.: force 24.5% Step Time Lambda 138160000 2763200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91982e+03 1.19593e+04 2.56610e+01 5.84473e+01 -8.94802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39692e+04 -1.50564e+04 -1.23543e+05 3.03506e+04 -9.31920e+04 Temperature Pressure (bar) Constr. rmsd 2.97257e+02 1.20968e+01 1.92992e-04 DD step 138164999 load imb.: force 21.9% Step Time Lambda 138165000 2763300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08466e+03 1.20396e+04 1.87498e+01 6.38068e+01 -8.96812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36201e+04 -1.50846e+04 -1.23179e+05 3.09799e+04 -9.21992e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 -6.17680e+01 1.95393e-04 DD step 138169999 load imb.: force 25.0% Step Time Lambda 138170000 2763400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02928e+03 1.16868e+04 1.49358e+01 7.68006e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33364e+04 -1.47941e+04 -1.22811e+05 3.07715e+04 -9.20400e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 -5.48375e+01 1.99038e-04 DD step 138174999 load imb.: force 24.3% Step Time Lambda 138175000 2763500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90857e+03 1.19547e+04 1.44704e+01 3.81937e+01 -8.88517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41011e+04 -1.50775e+04 -1.23114e+05 3.05148e+04 -9.25997e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 -3.71840e+00 1.97762e-04 DD step 138179999 load imb.: force 21.9% Step Time Lambda 138180000 2763600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00951e+03 1.18105e+04 1.51842e+01 7.45647e+01 -8.92251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37831e+04 -1.49938e+04 -1.23092e+05 3.06766e+04 -9.24155e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 4.26132e+01 2.05250e-04 DD step 138184999 load imb.: force 25.2% Step Time Lambda 138185000 2763700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10906e+03 1.20898e+04 1.82983e+01 7.31071e+01 -9.00469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43900e+04 -1.50652e+04 -1.24212e+05 3.04840e+04 -9.37278e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 4.34697e+01 1.90337e-04 DD step 138189999 load imb.: force 23.8% Step Time Lambda 138190000 2763800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09542e+03 1.18571e+04 1.16550e+01 7.30802e+01 -8.93454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39504e+04 -1.49892e+04 -1.23248e+05 3.06937e+04 -9.25541e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 -1.62861e+01 2.00030e-04 DD step 138194999 load imb.: force 23.6% Step Time Lambda 138195000 2763900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20428e+03 1.17124e+04 1.63002e+01 4.87837e+01 -8.90337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38215e+04 -1.50198e+04 -1.22893e+05 3.04912e+04 -9.24021e+04 Temperature Pressure (bar) Constr. rmsd 2.98634e+02 -3.57493e+01 1.88509e-04 DD step 138199999 load imb.: force 25.1% Step Time Lambda 138200000 2764000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04155e+03 1.20922e+04 2.51955e+01 5.66833e+01 -8.91984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45709e+04 -1.51648e+04 -1.23718e+05 3.05115e+04 -9.32068e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 -4.25713e+01 1.95227e-04 DD step 138204999 load imb.: force 24.1% Step Time Lambda 138205000 2764100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10718e+03 1.19551e+04 1.75362e+01 7.07616e+01 -8.92177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40116e+04 -1.49930e+04 -1.23072e+05 3.08790e+04 -9.21926e+04 Temperature Pressure (bar) Constr. rmsd 3.02433e+02 9.07015e+00 2.06751e-04 DD step 138209999 load imb.: force 23.7% Step Time Lambda 138210000 2764200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02280e+03 1.18296e+04 1.38488e+01 5.98436e+01 -8.88171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38082e+04 -1.49426e+04 -1.22642e+05 3.06714e+04 -9.19705e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 -3.96591e+01 1.87183e-04 DD step 138214999 load imb.: force 22.4% Step Time Lambda 138215000 2764300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11349e+03 1.18547e+04 9.84428e+00 6.26261e+01 -8.89532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39725e+04 -1.50781e+04 -1.22963e+05 3.08607e+04 -9.21025e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 5.22124e+01 2.08105e-04 DD step 138219999 load imb.: force 27.6% Step Time Lambda 138220000 2764400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90619e+03 1.19823e+04 1.09340e+01 6.33396e+01 -8.94704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41462e+04 -1.49537e+04 -1.23608e+05 3.00684e+04 -9.35392e+04 Temperature Pressure (bar) Constr. rmsd 2.94493e+02 -2.32261e+01 2.01793e-04 DD step 138224999 load imb.: force 21.9% Step Time Lambda 138225000 2764500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00930e+03 1.20472e+04 1.12052e+01 4.42967e+01 -8.91120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41238e+04 -1.51432e+04 -1.23267e+05 3.04494e+04 -9.28175e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 -3.27061e+00 1.98563e-04 DD step 138229999 load imb.: force 23.5% Step Time Lambda 138230000 2764600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07783e+03 1.18676e+04 1.33696e+01 3.89446e+01 -8.94262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40524e+04 -1.50389e+04 -1.23520e+05 3.09897e+04 -9.25300e+04 Temperature Pressure (bar) Constr. rmsd 3.03517e+02 4.49396e+01 1.97321e-04 DD step 138234999 load imb.: force 22.9% Step Time Lambda 138235000 2764700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94840e+03 1.20494e+04 1.25635e+01 4.89890e+01 -8.86669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40610e+04 -1.50068e+04 -1.22675e+05 3.02420e+04 -9.24334e+04 Temperature Pressure (bar) Constr. rmsd 2.96193e+02 2.70674e+01 1.82714e-04 DD step 138239999 load imb.: force 23.5% Step Time Lambda 138240000 2764800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18745e+03 1.20041e+04 2.17695e+01 4.62709e+01 -8.94217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36801e+04 -1.51141e+04 -1.22956e+05 3.07195e+04 -9.22368e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -9.97341e+00 1.92608e-04 DD step 138244999 load imb.: force 22.9% Step Time Lambda 138245000 2764900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96294e+03 1.20043e+04 3.03951e+01 5.51178e+01 -8.94876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37797e+04 -1.51057e+04 -1.23320e+05 3.04311e+04 -9.28892e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 -3.91528e+01 1.98886e-04 DD step 138249999 load imb.: force 23.5% Step Time Lambda 138250000 2765000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98143e+03 1.20549e+04 1.71023e+01 7.83412e+01 -8.87821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41983e+04 -1.50079e+04 -1.22857e+05 3.05633e+04 -9.22933e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 1.50676e+01 1.94715e-04 DD step 138254999 load imb.: force 23.3% Step Time Lambda 138255000 2765100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08973e+03 1.19497e+04 2.66941e+01 6.95638e+01 -8.92391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47877e+04 -1.51080e+04 -1.23999e+05 3.09017e+04 -9.30975e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 7.66865e+01 1.85367e-04 DD step 138259999 load imb.: force 22.1% Step Time Lambda 138260000 2765200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01973e+03 1.20019e+04 2.38153e+01 4.63961e+01 -8.95270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37760e+04 -1.50351e+04 -1.23246e+05 3.09081e+04 -9.23382e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 1.79034e+01 2.02901e-04 DD step 138264999 load imb.: force 21.1% Step Time Lambda 138265000 2765300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71300e+03 1.16938e+04 2.18228e+01 5.04401e+01 -8.90530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37774e+04 -1.49178e+04 -1.23269e+05 3.12207e+04 -9.20485e+04 Temperature Pressure (bar) Constr. rmsd 3.05779e+02 8.01573e+00 1.99719e-04 DD step 138269999 load imb.: force 28.5% Step Time Lambda 138270000 2765400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07000e+03 1.17326e+04 1.84776e+01 7.59937e+01 -8.95414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36453e+04 -1.48537e+04 -1.23143e+05 3.14495e+04 -9.16938e+04 Temperature Pressure (bar) Constr. rmsd 3.08020e+02 3.90074e+01 2.11948e-04 DD step 138274999 load imb.: force 23.8% Step Time Lambda 138275000 2765500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02285e+03 1.17209e+04 1.07042e+01 5.82600e+01 -8.97098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33821e+04 -1.49763e+04 -1.23255e+05 3.00440e+04 -9.32115e+04 Temperature Pressure (bar) Constr. rmsd 2.94254e+02 -9.19852e+00 1.88020e-04 DD step 138279999 load imb.: force 23.7% Step Time Lambda 138280000 2765600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03397e+03 1.19565e+04 1.14937e+01 5.72645e+01 -8.87567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40188e+04 -1.50587e+04 -1.22775e+05 3.07850e+04 -9.19900e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 -4.73004e+00 2.01664e-04 DD step 138284999 load imb.: force 21.1% Step Time Lambda 138285000 2765700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23105e+03 1.20939e+04 1.56982e+01 5.96128e+01 -8.93050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46971e+04 -1.52428e+04 -1.23845e+05 3.05650e+04 -9.32795e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 5.80442e+01 1.99818e-04 DD step 138289999 load imb.: force 23.8% Step Time Lambda 138290000 2765800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99070e+03 1.18897e+04 1.22259e+01 4.69204e+01 -8.96000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43765e+04 -1.48945e+04 -1.23931e+05 3.05439e+04 -9.33876e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 8.65054e-01 1.84726e-04 DD step 138294999 load imb.: force 30.4% Step Time Lambda 138295000 2765900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07346e+03 1.18247e+04 1.40895e+01 4.60624e+01 -8.89190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36843e+04 -1.49362e+04 -1.22581e+05 3.09488e+04 -9.16324e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 1.80681e+00 2.06739e-04 DD step 138299999 load imb.: force 22.2% Step Time Lambda 138300000 2766000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93888e+03 1.23301e+04 1.26143e+01 6.35881e+01 -8.90763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46714e+04 -1.52281e+04 -1.23631e+05 3.06305e+04 -9.30001e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 -6.47478e+01 2.11759e-04 DD step 138304999 load imb.: force 27.9% Step Time Lambda 138305000 2766100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15868e+03 1.19254e+04 2.67957e+01 4.84838e+01 -8.95606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41419e+04 -1.49945e+04 -1.23538e+05 3.05619e+04 -9.29757e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 -4.77953e+01 1.84939e-04 DD step 138309999 load imb.: force 22.7% Step Time Lambda 138310000 2766200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90387e+03 1.18984e+04 2.65938e+01 4.84403e+01 -8.90333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37291e+04 -1.50083e+04 -1.22893e+05 3.02043e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 2.95824e+02 1.51745e+01 1.87498e-04 DD step 138314999 load imb.: force 24.4% Step Time Lambda 138315000 2766300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09759e+03 1.16645e+04 2.24501e+01 7.92831e+01 -8.93154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42746e+04 -1.51013e+04 -1.23828e+05 3.04468e+04 -9.33807e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 -5.17022e+01 1.99331e-04 DD step 138319999 load imb.: force 25.0% Step Time Lambda 138320000 2766400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94070e+03 1.18663e+04 1.24096e+01 7.05563e+01 -8.97377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41782e+04 -1.51171e+04 -1.24143e+05 3.05071e+04 -9.36360e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 -5.34389e+00 1.90353e-04 DD step 138324999 load imb.: force 27.3% Step Time Lambda 138325000 2766500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97046e+03 1.18997e+04 2.00806e+01 6.64466e+01 -8.89609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42411e+04 -1.49575e+04 -1.23203e+05 3.04560e+04 -9.27468e+04 Temperature Pressure (bar) Constr. rmsd 2.98290e+02 -5.38858e+01 2.00526e-04 DD step 138329999 load imb.: force 24.2% Step Time Lambda 138330000 2766600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13153e+03 1.16495e+04 1.65960e+01 6.35542e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35088e+04 -1.48623e+04 -1.22661e+05 3.11347e+04 -9.15266e+04 Temperature Pressure (bar) Constr. rmsd 3.04936e+02 8.43600e+01 1.98218e-04 DD step 138334999 load imb.: force 27.1% Step Time Lambda 138335000 2766700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97555e+03 1.17096e+04 1.03168e+01 7.25757e+01 -8.96437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36846e+04 -1.49074e+04 -1.23468e+05 3.07908e+04 -9.26768e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -9.06388e+00 1.91125e-04 DD step 138339999 load imb.: force 20.7% Step Time Lambda 138340000 2766800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09802e+03 1.21457e+04 7.39569e+00 6.41430e+01 -8.92664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40706e+04 -1.51480e+04 -1.23170e+05 3.05899e+04 -9.25798e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 -2.03989e+01 1.94454e-04 DD step 138344999 load imb.: force 22.0% Step Time Lambda 138345000 2766900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11641e+03 1.19295e+04 7.59673e+00 6.79428e+01 -9.03863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37429e+04 -1.51391e+04 -1.24147e+05 3.06848e+04 -9.34620e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 1.81772e+01 2.03546e-04 DD step 138349999 load imb.: force 21.5% Step Time Lambda 138350000 2767000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11645e+03 1.16772e+04 1.93852e+01 4.01719e+01 -8.98165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36385e+04 -1.48906e+04 -1.23492e+05 3.03626e+04 -9.31298e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 2.67291e+01 2.00591e-04 DD step 138354999 load imb.: force 25.9% Step Time Lambda 138355000 2767100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03143e+03 1.18382e+04 1.79811e+01 5.85354e+01 -8.89708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39962e+04 -1.51741e+04 -1.23195e+05 3.06215e+04 -9.25736e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -8.28532e-01 1.99115e-04 DD step 138359999 load imb.: force 21.5% Step Time Lambda 138360000 2767200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12006e+03 1.21104e+04 1.72686e+01 5.88287e+01 -8.95491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46186e+04 -1.51514e+04 -1.24013e+05 3.05008e+04 -9.35118e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 5.85773e+01 2.01277e-04 DD step 138364999 load imb.: force 18.3% Step Time Lambda 138365000 2767300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04556e+03 1.17403e+04 1.19265e+01 5.94081e+01 -8.93038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38505e+04 -1.50689e+04 -1.23366e+05 3.02948e+04 -9.30712e+04 Temperature Pressure (bar) Constr. rmsd 2.96711e+02 1.63680e+01 1.96129e-04 DD step 138369999 load imb.: force 24.3% Step Time Lambda 138370000 2767400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15446e+03 1.18327e+04 1.11834e+01 6.02480e+01 -8.98999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30476e+04 -1.50471e+04 -1.22936e+05 3.06450e+04 -9.22910e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -2.78792e+01 2.07747e-04 DD step 138374999 load imb.: force 25.3% Step Time Lambda 138375000 2767500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03065e+03 1.17198e+04 1.60648e+01 5.80763e+01 -8.99893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32732e+04 -1.48741e+04 -1.23312e+05 3.07137e+04 -9.25983e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 9.15518e-01 1.95838e-04 DD step 138379999 load imb.: force 26.0% Step Time Lambda 138380000 2767600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11076e+03 1.17589e+04 1.78754e+01 6.63543e+01 -8.91107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37015e+04 -1.49767e+04 -1.22835e+05 3.07771e+04 -9.20579e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 -1.62040e+01 1.99611e-04 DD step 138384999 load imb.: force 23.0% Step Time Lambda 138385000 2767700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15550e+03 1.19111e+04 1.64899e+01 7.44057e+01 -9.01700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39260e+04 -1.51315e+04 -1.24070e+05 3.07409e+04 -9.33291e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 -7.12518e+01 1.88579e-04 DD step 138389999 load imb.: force 20.1% Step Time Lambda 138390000 2767800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95825e+03 1.21118e+04 2.99211e+01 4.82930e+01 -8.91047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49346e+04 -1.50454e+04 -1.23936e+05 3.08188e+04 -9.31176e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 1.45012e+01 2.11631e-04 DD step 138394999 load imb.: force 25.4% Step Time Lambda 138395000 2767900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86285e+03 1.18502e+04 2.47904e+01 3.92983e+01 -8.91287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41039e+04 -1.49614e+04 -1.23417e+05 3.13476e+04 -9.20693e+04 Temperature Pressure (bar) Constr. rmsd 3.07022e+02 4.70745e+01 2.00480e-04 DD step 138399999 load imb.: force 23.4% Step Time Lambda 138400000 2768000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93859e+03 1.18557e+04 1.35274e+01 6.52509e+01 -8.89044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42904e+04 -1.50006e+04 -1.23322e+05 3.05529e+04 -9.27694e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 -3.38328e+01 1.90911e-04 DD step 138404999 load imb.: force 25.4% Step Time Lambda 138405000 2768100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18091e+03 1.20363e+04 1.47122e+01 7.14437e+01 -8.92947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35944e+04 -1.51622e+04 -1.22748e+05 3.09159e+04 -9.18320e+04 Temperature Pressure (bar) Constr. rmsd 3.02794e+02 -1.30640e+01 1.94390e-04 DD step 138409999 load imb.: force 24.9% Step Time Lambda 138410000 2768200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14825e+03 1.17994e+04 3.94301e+01 6.36902e+01 -8.96829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32593e+04 -1.50040e+04 -1.22895e+05 3.06142e+04 -9.22810e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 3.95958e+01 1.89874e-04 DD step 138414999 load imb.: force 22.4% Step Time Lambda 138415000 2768300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20252e+03 1.19046e+04 2.00794e+01 6.25340e+01 -8.93816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39905e+04 -1.50239e+04 -1.23206e+05 3.07270e+04 -9.24792e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 -4.19426e+01 1.96502e-04 DD step 138419999 load imb.: force 24.6% Step Time Lambda 138420000 2768400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03929e+03 1.18940e+04 2.24777e+01 5.64057e+01 -8.92846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37826e+04 -1.50537e+04 -1.23109e+05 3.07272e+04 -9.23815e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 5.80046e+01 1.99188e-04 DD step 138424999 load imb.: force 20.1% Step Time Lambda 138425000 2768500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01686e+03 1.18676e+04 1.81345e+01 4.92633e+01 -8.86604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42165e+04 -1.50215e+04 -1.22947e+05 3.05291e+04 -9.24174e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 -1.05515e+01 1.91080e-04 DD step 138429999 load imb.: force 22.8% Step Time Lambda 138430000 2768600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12784e+03 1.19376e+04 1.40009e+01 6.59371e+01 -8.92522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36262e+04 -1.50626e+04 -1.22796e+05 3.04692e+04 -9.23264e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 -8.39679e+01 1.94078e-04 DD step 138434999 load imb.: force 27.5% Step Time Lambda 138435000 2768700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15995e+03 1.19640e+04 1.99221e+01 5.71944e+01 -8.96177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48589e+04 -1.51639e+04 -1.24439e+05 3.09162e+04 -9.35232e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 -2.47845e+01 2.04671e-04 DD step 138439999 load imb.: force 21.5% Step Time Lambda 138440000 2768800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14224e+03 1.17760e+04 1.72398e+01 6.55681e+01 -8.94331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39803e+04 -1.51251e+04 -1.23537e+05 3.06133e+04 -9.29241e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 -1.66548e+01 1.92735e-04 DD step 138444999 load imb.: force 31.0% Step Time Lambda 138445000 2768900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16027e+03 1.19538e+04 1.75605e+01 5.07262e+01 -8.86645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41696e+04 -1.50677e+04 -1.22719e+05 3.05200e+04 -9.21995e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -8.63374e+01 2.03744e-04 DD step 138449999 load imb.: force 24.1% Step Time Lambda 138450000 2769000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03415e+03 1.18346e+04 2.29573e+01 6.48927e+01 -8.94570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43679e+04 -1.50814e+04 -1.23950e+05 3.04918e+04 -9.34579e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 8.97095e+00 1.96231e-04 DD step 138454999 load imb.: force 25.0% Step Time Lambda 138455000 2769100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12534e+03 1.17512e+04 1.88996e+01 5.81481e+01 -8.95191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37371e+04 -1.50101e+04 -1.23313e+05 3.06630e+04 -9.26497e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 -1.43409e+00 2.05124e-04 DD step 138459999 load imb.: force 21.8% Step Time Lambda 138460000 2769200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82961e+03 1.18247e+04 1.42814e+01 6.17083e+01 -8.92943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35308e+04 -1.47058e+04 -1.22801e+05 3.06541e+04 -9.21464e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 6.96689e+01 2.00299e-04 DD step 138464999 load imb.: force 22.0% Step Time Lambda 138465000 2769300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11181e+03 1.19232e+04 2.54693e+01 6.08178e+01 -8.89493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40643e+04 -1.50548e+04 -1.22947e+05 3.07974e+04 -9.21498e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 7.65159e+01 1.95306e-04 Writing checkpoint, step 138468650 at Sun Apr 5 04:54:02 2015 DD step 138469999 load imb.: force 20.5% Step Time Lambda 138470000 2769400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19813e+03 1.19634e+04 1.35466e+01 6.30924e+01 -8.93169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47573e+04 -1.51645e+04 -1.24001e+05 3.06260e+04 -9.33747e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 -5.04787e+00 2.03634e-04 DD step 138474999 load imb.: force 22.2% Step Time Lambda 138475000 2769500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07287e+03 1.17657e+04 1.04492e+01 6.68236e+01 -8.97151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39657e+04 -1.48423e+04 -1.23607e+05 3.06058e+04 -9.30015e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -7.56119e+01 2.04474e-04 DD step 138479999 load imb.: force 22.2% Step Time Lambda 138480000 2769600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91728e+03 1.20829e+04 1.64156e+01 6.78060e+01 -8.90866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38188e+04 -1.51175e+04 -1.22938e+05 3.06096e+04 -9.23288e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 3.23172e+00 2.03246e-04 DD step 138484999 load imb.: force 24.7% Step Time Lambda 138485000 2769700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93347e+03 1.19313e+04 1.92165e+01 5.05456e+01 -8.95425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41612e+04 -1.50335e+04 -1.23803e+05 3.02338e+04 -9.35688e+04 Temperature Pressure (bar) Constr. rmsd 2.96113e+02 2.05868e+02 2.02392e-04 DD step 138489999 load imb.: force 26.2% Step Time Lambda 138490000 2769800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97188e+03 1.19252e+04 1.57916e+01 5.16846e+01 -8.94298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39109e+04 -1.50712e+04 -1.23447e+05 3.03063e+04 -9.31410e+04 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 -3.81619e+01 1.96404e-04 DD step 138494999 load imb.: force 23.8% Step Time Lambda 138495000 2769900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19417e+03 1.17768e+04 7.73325e+00 6.55179e+01 -8.91989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44737e+04 -1.50452e+04 -1.23674e+05 3.10967e+04 -9.25769e+04 Temperature Pressure (bar) Constr. rmsd 3.04564e+02 6.55323e+01 1.90925e-04 DD step 138499999 load imb.: force 24.1% Step Time Lambda 138500000 2770000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97706e+03 1.20244e+04 1.39387e+01 4.29220e+01 -8.98674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41281e+04 -1.51431e+04 -1.24080e+05 3.04040e+04 -9.36762e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 -9.07070e+01 1.86333e-04 DD step 138504999 load imb.: force 22.2% Step Time Lambda 138505000 2770100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10936e+03 1.17256e+04 3.00800e+01 5.47612e+01 -8.97674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38653e+04 -1.50111e+04 -1.23724e+05 3.00956e+04 -9.36282e+04 Temperature Pressure (bar) Constr. rmsd 2.94760e+02 -3.75448e+01 1.94976e-04 DD step 138509999 load imb.: force 24.5% Step Time Lambda 138510000 2770200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17435e+03 1.19169e+04 1.76116e+01 4.07874e+01 -9.01839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43030e+04 -1.50336e+04 -1.24371e+05 3.08257e+04 -9.35452e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 2.04564e+01 2.02660e-04 DD step 138514999 load imb.: force 20.5% Step Time Lambda 138515000 2770300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99910e+03 1.17279e+04 2.19423e+01 4.74959e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35444e+04 -1.49132e+04 -1.23118e+05 3.08574e+04 -9.22605e+04 Temperature Pressure (bar) Constr. rmsd 3.02221e+02 -9.10047e+00 1.98842e-04 DD step 138519999 load imb.: force 30.3% Step Time Lambda 138520000 2770400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18813e+03 1.18050e+04 2.83711e+01 6.58678e+01 -8.93263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43030e+04 -1.50876e+04 -1.23630e+05 3.09993e+04 -9.26302e+04 Temperature Pressure (bar) Constr. rmsd 3.03611e+02 9.36675e+01 1.94410e-04 DD step 138524999 load imb.: force 23.6% Step Time Lambda 138525000 2770500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05099e+03 1.19310e+04 1.20722e+01 5.15640e+01 -8.92817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45057e+04 -1.52009e+04 -1.23943e+05 3.04077e+04 -9.35350e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 4.84573e+01 1.99227e-04 DD step 138529999 load imb.: force 22.4% Step Time Lambda 138530000 2770600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02497e+03 1.18479e+04 3.45598e+01 4.81206e+01 -8.95831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39891e+04 -1.49400e+04 -1.23557e+05 3.06052e+04 -9.29515e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 6.00809e+01 1.95804e-04 DD step 138534999 load imb.: force 25.2% Step Time Lambda 138535000 2770700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13266e+03 1.21375e+04 1.93629e+01 7.54283e+01 -8.93784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41514e+04 -1.51289e+04 -1.23294e+05 3.04474e+04 -9.28462e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 1.04495e+01 1.96860e-04 DD step 138539999 load imb.: force 20.9% Step Time Lambda 138540000 2770800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96546e+03 1.21459e+04 1.84413e+01 5.75109e+01 -8.89991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42325e+04 -1.50858e+04 -1.23130e+05 3.04740e+04 -9.26560e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 -8.87974e+01 1.92861e-04 DD step 138544999 load imb.: force 21.8% Step Time Lambda 138545000 2770900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10166e+03 1.18605e+04 2.45039e+01 5.42813e+01 -8.96822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38839e+04 -1.49943e+04 -1.23519e+05 3.06354e+04 -9.28840e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 4.45089e+01 1.93745e-04 DD step 138549999 load imb.: force 20.8% Step Time Lambda 138550000 2771000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79111e+03 1.18172e+04 1.95344e+01 1.06701e+02 -8.86292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36570e+04 -1.50944e+04 -1.22646e+05 3.06357e+04 -9.20104e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 -3.84792e+01 1.92775e-04 DD step 138554999 load imb.: force 26.4% Step Time Lambda 138555000 2771100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08493e+03 1.19103e+04 2.51512e+01 7.15940e+01 -8.90721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41248e+04 -1.51043e+04 -1.23209e+05 3.11100e+04 -9.20992e+04 Temperature Pressure (bar) Constr. rmsd 3.04695e+02 -1.49900e+01 2.04068e-04 DD step 138559999 load imb.: force 23.8% Step Time Lambda 138560000 2771200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19842e+03 1.20561e+04 1.48548e+01 5.37909e+01 -8.96852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42600e+04 -1.51994e+04 -1.23821e+05 3.08803e+04 -9.29411e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 7.82503e+00 1.86458e-04 DD step 138564999 load imb.: force 22.9% Step Time Lambda 138565000 2771300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06128e+03 1.20106e+04 2.42029e+01 6.59913e+01 -8.92247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42708e+04 -1.50667e+04 -1.23400e+05 3.06042e+04 -9.27959e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 2.31378e+01 1.93586e-04 DD step 138569999 load imb.: force 26.9% Step Time Lambda 138570000 2771400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05382e+03 1.17485e+04 1.62920e+01 4.67240e+01 -8.90811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38000e+04 -1.50250e+04 -1.23041e+05 3.08650e+04 -9.21757e+04 Temperature Pressure (bar) Constr. rmsd 3.02295e+02 6.27246e+01 2.01094e-04 DD step 138574999 load imb.: force 23.4% Step Time Lambda 138575000 2771500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98318e+03 1.18582e+04 1.47489e+01 9.27012e+01 -8.96348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32752e+04 -1.48853e+04 -1.22846e+05 3.10611e+04 -9.17854e+04 Temperature Pressure (bar) Constr. rmsd 3.04215e+02 1.37060e+01 1.90908e-04 DD step 138579999 load imb.: force 21.6% Step Time Lambda 138580000 2771600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89906e+03 1.18681e+04 1.01467e+01 6.09989e+01 -8.93208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37018e+04 -1.49644e+04 -1.23149e+05 3.08276e+04 -9.23210e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 3.69520e+01 2.08340e-04 DD step 138584999 load imb.: force 21.3% Step Time Lambda 138585000 2771700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15744e+03 1.19894e+04 2.50161e+01 5.69601e+01 -8.95243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37517e+04 -1.50908e+04 -1.23138e+05 3.04603e+04 -9.26775e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 -7.96413e+01 1.92552e-04 DD step 138589999 load imb.: force 22.3% Step Time Lambda 138590000 2771800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25515e+03 1.20709e+04 2.00596e+01 6.53099e+01 -8.91253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45967e+04 -1.51762e+04 -1.23487e+05 3.07516e+04 -9.27352e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 -4.74947e+01 2.13167e-04 DD step 138594999 load imb.: force 24.6% Step Time Lambda 138595000 2771900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91132e+03 1.21278e+04 2.03207e+01 5.38706e+01 -8.90268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40557e+04 -1.49720e+04 -1.22941e+05 3.07086e+04 -9.22325e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 -2.26444e+01 1.94923e-04 DD step 138599999 load imb.: force 21.8% Step Time Lambda 138600000 2772000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20102e+03 1.20440e+04 1.01154e+01 6.38668e+01 -8.93556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39508e+04 -1.51835e+04 -1.23171e+05 3.06583e+04 -9.25126e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 2.24900e+01 2.02082e-04 DD step 138604999 load imb.: force 27.1% Step Time Lambda 138605000 2772100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01681e+03 1.21454e+04 1.78269e+01 7.34156e+01 -8.94230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42629e+04 -1.50573e+04 -1.23490e+05 3.11803e+04 -9.23094e+04 Temperature Pressure (bar) Constr. rmsd 3.05384e+02 -3.00719e+01 2.09949e-04 DD step 138609999 load imb.: force 24.7% Step Time Lambda 138610000 2772200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30133e+03 1.20286e+04 1.32744e+01 7.45403e+01 -8.92474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44442e+04 -1.52087e+04 -1.23482e+05 3.07511e+04 -9.27314e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 7.45338e+01 2.02119e-04 DD step 138614999 load imb.: force 25.3% Step Time Lambda 138615000 2772300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24890e+03 1.16446e+04 1.76973e+01 4.49906e+01 -8.96024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37929e+04 -1.49903e+04 -1.23429e+05 3.05330e+04 -9.28964e+04 Temperature Pressure (bar) Constr. rmsd 2.99043e+02 3.77028e+00 1.95730e-04 DD step 138619999 load imb.: force 25.4% Step Time Lambda 138620000 2772400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17071e+03 1.19771e+04 1.05558e+01 5.46311e+01 -8.95114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39258e+04 -1.51756e+04 -1.23400e+05 3.09492e+04 -9.24506e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 -6.57941e+01 2.07970e-04 DD step 138624999 load imb.: force 19.2% Step Time Lambda 138625000 2772500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87020e+03 1.17292e+04 1.14987e+01 5.73385e+01 -8.91141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39040e+04 -1.48407e+04 -1.23191e+05 3.06328e+04 -9.25578e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 3.37292e+01 2.07056e-04 DD step 138629999 load imb.: force 22.8% Step Time Lambda 138630000 2772600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18876e+03 1.19804e+04 1.43357e+01 4.50027e+01 -8.90136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.53086e+04 -1.23340e+05 3.06330e+04 -9.27068e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -6.13984e+01 2.08051e-04 DD step 138634999 load imb.: force 21.1% Step Time Lambda 138635000 2772700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99157e+03 1.18195e+04 2.16126e+01 6.76618e+01 -9.00374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38155e+04 -1.49801e+04 -1.23933e+05 3.06743e+04 -9.32584e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 -2.38274e+01 1.90498e-04 DD step 138639999 load imb.: force 24.7% Step Time Lambda 138640000 2772800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22994e+03 1.20472e+04 6.82144e+00 4.46852e+01 -8.92802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46418e+04 -1.53484e+04 -1.23942e+05 3.08741e+04 -9.30677e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 -4.40743e+01 1.84577e-04 DD step 138644999 load imb.: force 27.6% Step Time Lambda 138645000 2772900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03930e+03 1.17270e+04 1.43801e+01 3.99171e+01 -8.86821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36600e+04 -1.50457e+04 -1.22567e+05 3.06151e+04 -9.19521e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 -4.96072e+00 1.82792e-04 DD step 138649999 load imb.: force 23.0% Step Time Lambda 138650000 2773000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20913e+03 1.20239e+04 9.39147e+00 5.15179e+01 -8.91975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38581e+04 -1.51934e+04 -1.22955e+05 3.11315e+04 -9.18235e+04 Temperature Pressure (bar) Constr. rmsd 3.04905e+02 7.14008e+01 2.01412e-04 DD step 138654999 load imb.: force 24.9% Step Time Lambda 138655000 2773100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91014e+03 1.18357e+04 1.89075e+01 5.66939e+01 -8.88557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36940e+04 -1.49624e+04 -1.22691e+05 3.05091e+04 -9.21815e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 -9.07696e+01 1.93875e-04 DD step 138659999 load imb.: force 21.3% Step Time Lambda 138660000 2773200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03363e+03 1.18676e+04 1.81164e+01 6.26280e+01 -8.90542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39482e+04 -1.49584e+04 -1.22979e+05 3.04303e+04 -9.25485e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 -3.80528e+00 2.01851e-04 DD step 138664999 load imb.: force 19.1% Step Time Lambda 138665000 2773300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20811e+03 1.17930e+04 1.69969e+01 6.22941e+01 -8.94098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35975e+04 -1.49506e+04 -1.22878e+05 3.03390e+04 -9.25385e+04 Temperature Pressure (bar) Constr. rmsd 2.97144e+02 -3.95595e+00 1.90238e-04 DD step 138669999 load imb.: force 24.6% Step Time Lambda 138670000 2773400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00922e+03 1.19788e+04 1.55799e+01 5.98894e+01 -8.93130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41986e+04 -1.52234e+04 -1.23672e+05 3.09138e+04 -9.27577e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 -7.28449e+00 1.88428e-04 DD step 138674999 load imb.: force 22.9% Step Time Lambda 138675000 2773500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05892e+03 1.17864e+04 1.09218e+01 6.25248e+01 -8.91343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38123e+04 -1.49347e+04 -1.22962e+05 3.05586e+04 -9.24039e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 2.16624e+01 1.98918e-04 DD step 138679999 load imb.: force 19.7% Step Time Lambda 138680000 2773600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03051e+03 1.18699e+04 2.84659e+01 5.36877e+01 -8.93736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38381e+04 -1.50072e+04 -1.23236e+05 3.03251e+04 -9.29112e+04 Temperature Pressure (bar) Constr. rmsd 2.97008e+02 1.90080e+01 1.93397e-04 DD step 138684999 load imb.: force 20.8% Step Time Lambda 138685000 2773700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08579e+03 1.22746e+04 9.92954e+00 5.84366e+01 -8.89290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46116e+04 -1.52805e+04 -1.23392e+05 3.02572e+04 -9.31351e+04 Temperature Pressure (bar) Constr. rmsd 2.96343e+02 1.88720e+01 1.81491e-04 DD step 138689999 load imb.: force 28.4% Step Time Lambda 138690000 2773800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12007e+03 1.18388e+04 1.62545e+01 6.49573e+01 -8.90166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46804e+04 -1.50511e+04 -1.23708e+05 3.03311e+04 -9.33770e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 -1.69311e+01 1.97764e-04 DD step 138694999 load imb.: force 24.4% Step Time Lambda 138695000 2773900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15791e+03 1.20548e+04 5.66377e+00 8.34370e+01 -8.93791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41649e+04 -1.51416e+04 -1.23384e+05 3.10120e+04 -9.23717e+04 Temperature Pressure (bar) Constr. rmsd 3.03735e+02 8.12665e+00 1.87020e-04 DD step 138699999 load imb.: force 20.9% Step Time Lambda 138700000 2774000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10009e+03 1.20417e+04 2.14410e+01 4.63414e+01 -8.89117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36430e+04 -1.51004e+04 -1.22446e+05 3.08388e+04 -9.16067e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 -1.85180e+01 1.97992e-04 DD step 138704999 load imb.: force 22.7% Step Time Lambda 138705000 2774100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03737e+03 1.20224e+04 9.36013e+00 5.26218e+01 -8.98951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45324e+04 -1.50373e+04 -1.24343e+05 3.09430e+04 -9.34000e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 5.27161e+01 2.11790e-04 DD step 138709999 load imb.: force 23.0% Step Time Lambda 138710000 2774200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03550e+03 1.20690e+04 1.68906e+01 5.87428e+01 -8.92553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40604e+04 -1.49885e+04 -1.23124e+05 3.05842e+04 -9.25399e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -2.40604e+01 1.94019e-04 DD step 138714999 load imb.: force 22.3% Step Time Lambda 138715000 2774300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11086e+03 1.16548e+04 1.88420e+01 6.14041e+01 -8.91538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35087e+04 -1.48795e+04 -1.22696e+05 3.04359e+04 -9.22601e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 2.28790e+01 1.98214e-04 DD step 138719999 load imb.: force 24.4% Step Time Lambda 138720000 2774400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06966e+03 1.20190e+04 9.03419e+00 5.48252e+01 -8.87427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39997e+04 -1.52002e+04 -1.22790e+05 3.12795e+04 -9.15107e+04 Temperature Pressure (bar) Constr. rmsd 3.06354e+02 7.95952e+01 2.02310e-04 DD step 138724999 load imb.: force 29.3% Step Time Lambda 138725000 2774500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00845e+03 1.20293e+04 8.19473e+00 6.87096e+01 -8.86351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45261e+04 -1.50370e+04 -1.23084e+05 3.03177e+04 -9.27660e+04 Temperature Pressure (bar) Constr. rmsd 2.96935e+02 -3.32477e+01 1.90059e-04 DD step 138729999 load imb.: force 23.4% Step Time Lambda 138730000 2774600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93326e+03 1.18647e+04 1.28813e+01 7.97057e+01 -8.88743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40099e+04 -1.50756e+04 -1.23069e+05 3.02620e+04 -9.28072e+04 Temperature Pressure (bar) Constr. rmsd 2.96389e+02 2.42527e+01 1.82859e-04 DD step 138734999 load imb.: force 24.1% Step Time Lambda 138735000 2774700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13779e+03 1.18828e+04 1.41483e+01 6.55179e+01 -8.99774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39724e+04 -1.48977e+04 -1.23747e+05 3.03202e+04 -9.34270e+04 Temperature Pressure (bar) Constr. rmsd 2.96959e+02 2.42736e+00 1.94367e-04 DD step 138739999 load imb.: force 23.9% Step Time Lambda 138740000 2774800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96725e+03 1.17198e+04 2.07147e+01 5.15129e+01 -8.94472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38731e+04 -1.48560e+04 -1.23417e+05 3.06035e+04 -9.28135e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 3.48725e+01 1.93186e-04 DD step 138744999 load imb.: force 24.1% Step Time Lambda 138745000 2774900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96495e+03 1.17729e+04 1.45862e+01 7.17289e+01 -8.93701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33773e+04 -1.48319e+04 -1.22755e+05 3.10440e+04 -9.17112e+04 Temperature Pressure (bar) Constr. rmsd 3.04048e+02 -7.15138e+01 1.99114e-04 DD step 138749999 load imb.: force 22.0% Step Time Lambda 138750000 2775000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97106e+03 1.17952e+04 1.95585e+01 7.30874e+01 -8.92233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38721e+04 -1.50271e+04 -1.23264e+05 3.09487e+04 -9.23150e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 -1.65416e+01 1.93786e-04 DD step 138754999 load imb.: force 25.5% Step Time Lambda 138755000 2775100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23406e+03 1.18656e+04 1.90683e+01 4.92422e+01 -8.95965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35902e+04 -1.49754e+04 -1.22994e+05 3.02603e+04 -9.27339e+04 Temperature Pressure (bar) Constr. rmsd 2.96373e+02 -2.41234e+01 1.89678e-04 DD step 138759999 load imb.: force 23.4% Step Time Lambda 138760000 2775200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15027e+03 1.17470e+04 1.96378e+01 5.62898e+01 -8.92566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41553e+04 -1.49893e+04 -1.23428e+05 3.07009e+04 -9.27271e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 2.36404e+01 1.98608e-04 DD step 138764999 load imb.: force 27.2% Step Time Lambda 138765000 2775300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84348e+03 1.19564e+04 1.87528e+01 9.11463e+01 -8.93462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38623e+04 -1.49915e+04 -1.23290e+05 3.03579e+04 -9.29322e+04 Temperature Pressure (bar) Constr. rmsd 2.97329e+02 -1.07056e+01 1.91142e-04 DD step 138769999 load imb.: force 26.2% Step Time Lambda 138770000 2775400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84355e+03 1.17480e+04 2.35118e+01 4.73812e+01 -8.97829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36259e+04 -1.48302e+04 -1.23577e+05 3.08932e+04 -9.26834e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 -4.08435e+01 2.00060e-04 DD step 138774999 load imb.: force 24.2% Step Time Lambda 138775000 2775500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19183e+03 1.17270e+04 1.49564e+01 6.47292e+01 -8.98160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36400e+04 -1.50154e+04 -1.23473e+05 3.04852e+04 -9.29877e+04 Temperature Pressure (bar) Constr. rmsd 2.98575e+02 2.66058e+00 1.96740e-04 DD step 138779999 load imb.: force 23.1% Step Time Lambda 138780000 2775600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11808e+03 1.17788e+04 3.30443e+01 4.60424e+01 -8.95059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34409e+04 -1.49404e+04 -1.22911e+05 3.10194e+04 -9.18919e+04 Temperature Pressure (bar) Constr. rmsd 3.03808e+02 -6.09795e+01 1.98267e-04 DD step 138784999 load imb.: force 21.9% Step Time Lambda 138785000 2775700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21028e+03 1.19194e+04 2.83710e+01 7.10010e+01 -8.88779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41090e+04 -1.51611e+04 -1.22919e+05 2.99800e+04 -9.29390e+04 Temperature Pressure (bar) Constr. rmsd 2.93628e+02 4.36046e+01 1.96021e-04 DD step 138789999 load imb.: force 23.2% Step Time Lambda 138790000 2775800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13017e+03 1.20332e+04 1.53863e+01 6.85720e+01 -8.98567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42871e+04 -1.50088e+04 -1.23905e+05 3.00094e+04 -9.38959e+04 Temperature Pressure (bar) Constr. rmsd 2.93915e+02 -7.68632e+01 1.95532e-04 DD step 138794999 load imb.: force 27.0% Step Time Lambda 138795000 2775900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04032e+03 1.19419e+04 1.36743e+01 5.62328e+01 -8.92373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38048e+04 -1.50197e+04 -1.23010e+05 3.06028e+04 -9.24068e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 -9.48446e+01 1.96511e-04 DD step 138799999 load imb.: force 20.7% Step Time Lambda 138800000 2776000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19162e+03 1.18454e+04 1.23502e+01 7.04447e+01 -8.92413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41154e+04 -1.49663e+04 -1.23203e+05 3.10037e+04 -9.21995e+04 Temperature Pressure (bar) Constr. rmsd 3.03654e+02 4.60080e+01 2.12165e-04 DD step 138804999 load imb.: force 22.6% Step Time Lambda 138805000 2776100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14434e+03 1.17695e+04 1.06670e+01 5.84869e+01 -8.92269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39059e+04 -1.50782e+04 -1.23228e+05 3.08049e+04 -9.24232e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 7.56007e+01 2.00858e-04 DD step 138809999 load imb.: force 21.4% Step Time Lambda 138810000 2776200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13509e+03 1.17676e+04 2.00837e+01 5.90560e+01 -8.91837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36063e+04 -1.50081e+04 -1.22816e+05 3.11953e+04 -9.16210e+04 Temperature Pressure (bar) Constr. rmsd 3.05530e+02 -4.26305e+01 1.96652e-04 DD step 138814999 load imb.: force 26.4% Step Time Lambda 138815000 2776300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91881e+03 1.20827e+04 1.23305e+01 7.51105e+01 -8.88221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42067e+04 -1.50691e+04 -1.23009e+05 3.09927e+04 -9.20161e+04 Temperature Pressure (bar) Constr. rmsd 3.03546e+02 -2.43442e+01 2.01515e-04 DD step 138819999 load imb.: force 26.3% Step Time Lambda 138820000 2776400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89556e+03 1.18366e+04 1.58361e+01 7.45292e+01 -8.92495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33646e+04 -1.49268e+04 -1.22718e+05 3.09766e+04 -9.17418e+04 Temperature Pressure (bar) Constr. rmsd 3.03388e+02 -4.05250e+01 1.92838e-04 DD step 138824999 load imb.: force 23.7% Step Time Lambda 138825000 2776500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20079e+03 1.20997e+04 1.94621e+01 5.17878e+01 -8.92308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45012e+04 -1.52589e+04 -1.23619e+05 3.12005e+04 -9.24186e+04 Temperature Pressure (bar) Constr. rmsd 3.05581e+02 -1.53748e+01 1.98964e-04 DD step 138829999 load imb.: force 23.2% Step Time Lambda 138830000 2776600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99277e+03 1.22961e+04 2.14954e+01 4.33532e+01 -8.96722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40373e+04 -1.50558e+04 -1.23412e+05 3.05822e+04 -9.28294e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -9.90786e+01 1.94183e-04 DD step 138834999 load imb.: force 24.6% Step Time Lambda 138835000 2776700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89415e+03 1.21756e+04 2.09464e+01 5.89533e+01 -8.94688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48111e+04 -1.51517e+04 -1.24282e+05 3.04373e+04 -9.38446e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -4.42915e+01 1.97987e-04 DD step 138839999 load imb.: force 23.7% Step Time Lambda 138840000 2776800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12473e+03 1.17436e+04 1.93384e+01 4.82642e+01 -8.90769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38762e+04 -1.49013e+04 -1.22918e+05 3.07954e+04 -9.21231e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 -1.19430e+01 2.06275e-04 DD step 138844999 load imb.: force 25.0% Step Time Lambda 138845000 2776900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09383e+03 1.19652e+04 7.21960e+00 8.34763e+01 -8.95379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39226e+04 -1.49944e+04 -1.23305e+05 3.10568e+04 -9.22484e+04 Temperature Pressure (bar) Constr. rmsd 3.04174e+02 1.16728e+02 2.01864e-04 DD step 138849999 load imb.: force 23.0% Step Time Lambda 138850000 2777000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30782e+03 1.18155e+04 2.22147e+01 4.19384e+01 -8.92399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41439e+04 -1.50141e+04 -1.23210e+05 3.11565e+04 -9.20540e+04 Temperature Pressure (bar) Constr. rmsd 3.05150e+02 -4.81116e+01 2.05598e-04 DD step 138854999 load imb.: force 20.8% Step Time Lambda 138855000 2777100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05771e+03 1.19161e+04 1.24820e+01 6.50992e+01 -8.87447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36605e+04 -1.50030e+04 -1.22357e+05 3.06051e+04 -9.17517e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 8.33018e+01 1.92356e-04 DD step 138859999 load imb.: force 22.0% Step Time Lambda 138860000 2777200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16833e+03 1.17870e+04 2.00420e+01 5.50146e+01 -8.97453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39110e+04 -1.50178e+04 -1.23644e+05 3.11225e+04 -9.25211e+04 Temperature Pressure (bar) Constr. rmsd 3.04817e+02 1.08336e+02 1.90084e-04 DD step 138864999 load imb.: force 25.2% Step Time Lambda 138865000 2777300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15619e+03 1.20091e+04 1.79679e+01 6.22887e+01 -8.96477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41000e+04 -1.52540e+04 -1.23756e+05 3.05083e+04 -9.32479e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -2.19377e+01 1.94716e-04 DD step 138869999 load imb.: force 24.9% Step Time Lambda 138870000 2777400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07564e+03 1.19187e+04 1.85216e+01 4.50701e+01 -8.94486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37917e+04 -1.51052e+04 -1.23288e+05 3.10361e+04 -9.22515e+04 Temperature Pressure (bar) Constr. rmsd 3.03971e+02 3.85828e+01 2.02615e-04 DD step 138874999 load imb.: force 22.0% Step Time Lambda 138875000 2777500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94474e+03 1.20261e+04 2.31004e+01 6.98576e+01 -8.82440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39392e+04 -1.49939e+04 -1.22113e+05 3.08625e+04 -9.12508e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 -2.30648e+01 2.03989e-04 DD step 138879999 load imb.: force 22.5% Step Time Lambda 138880000 2777600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03058e+03 1.16338e+04 1.08947e+01 4.51808e+01 -8.94152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28820e+04 -1.47356e+04 -1.22312e+05 3.06712e+04 -9.16411e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 6.05167e+01 2.01895e-04 DD step 138884999 load imb.: force 19.3% Step Time Lambda 138885000 2777700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26904e+03 1.20408e+04 1.90567e+01 6.10158e+01 -8.92312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45218e+04 -1.52134e+04 -1.23577e+05 3.04534e+04 -9.31232e+04 Temperature Pressure (bar) Constr. rmsd 2.98264e+02 -1.21907e+01 2.00957e-04 DD step 138889999 load imb.: force 24.5% Step Time Lambda 138890000 2777800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11174e+03 1.18739e+04 1.19041e+01 8.11479e+01 -8.91088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40086e+04 -1.49354e+04 -1.22974e+05 3.08875e+04 -9.20868e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 6.08940e+01 1.84088e-04 DD step 138894999 load imb.: force 20.7% Step Time Lambda 138895000 2777900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02670e+03 1.20167e+04 5.06261e+00 6.93735e+01 -8.88084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38868e+04 -1.50546e+04 -1.22632e+05 3.03461e+04 -9.22859e+04 Temperature Pressure (bar) Constr. rmsd 2.97213e+02 -7.41058e+00 2.00817e-04 DD step 138899999 load imb.: force 23.1% Step Time Lambda 138900000 2778000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11832e+03 1.18710e+04 8.23455e+00 5.49016e+01 -8.90357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44581e+04 -1.50248e+04 -1.23466e+05 3.05790e+04 -9.28871e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -4.47457e+01 2.02948e-04 DD step 138904999 load imb.: force 22.9% Step Time Lambda 138905000 2778100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23834e+03 1.19248e+04 1.86984e+01 5.41984e+01 -8.89730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41393e+04 -1.50544e+04 -1.22931e+05 3.11202e+04 -9.18103e+04 Temperature Pressure (bar) Constr. rmsd 3.04795e+02 -2.69895e+01 2.05084e-04 DD step 138909999 load imb.: force 23.4% Step Time Lambda 138910000 2778200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15479e+03 1.17692e+04 1.13169e+01 6.25065e+01 -8.94800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46320e+04 -1.49763e+04 -1.24091e+05 3.09019e+04 -9.31886e+04 Temperature Pressure (bar) Constr. rmsd 3.02656e+02 -4.89598e+01 2.02583e-04 DD step 138914999 load imb.: force 25.1% Step Time Lambda 138915000 2778300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95794e+03 1.18624e+04 1.80759e+01 4.62460e+01 -8.88472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42796e+04 -1.49844e+04 -1.23227e+05 3.04955e+04 -9.27311e+04 Temperature Pressure (bar) Constr. rmsd 2.98676e+02 -5.54406e+01 1.95964e-04 DD step 138919999 load imb.: force 21.9% Step Time Lambda 138920000 2778400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02631e+03 1.17992e+04 1.49045e+01 6.26080e+01 -8.94861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40861e+04 -1.49107e+04 -1.23580e+05 3.02703e+04 -9.33096e+04 Temperature Pressure (bar) Constr. rmsd 2.96471e+02 1.18121e+02 1.96702e-04 DD step 138924999 load imb.: force 21.3% Step Time Lambda 138925000 2778500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00793e+03 1.21353e+04 1.69161e+01 9.48984e+01 -8.86621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45042e+04 -1.53056e+04 -1.23217e+05 3.10509e+04 -9.21660e+04 Temperature Pressure (bar) Constr. rmsd 3.04116e+02 2.17994e+01 1.94133e-04 DD step 138929999 load imb.: force 22.4% Step Time Lambda 138930000 2778600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79534e+03 1.17869e+04 2.14367e+01 4.61094e+01 -8.89083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31074e+04 -1.49389e+04 -1.22305e+05 3.10583e+04 -9.12466e+04 Temperature Pressure (bar) Constr. rmsd 3.04188e+02 -1.87787e-01 1.92727e-04 Writing checkpoint, step 138933350 at Sun Apr 5 05:09:02 2015 DD step 138934999 load imb.: force 20.5% Step Time Lambda 138935000 2778700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01628e+03 1.18534e+04 1.86039e+01 5.50064e+01 -8.95335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39093e+04 -1.50188e+04 -1.23518e+05 3.03020e+04 -9.32163e+04 Temperature Pressure (bar) Constr. rmsd 2.96781e+02 -1.32703e+02 1.84532e-04 DD step 138939999 load imb.: force 24.3% Step Time Lambda 138940000 2778800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95589e+03 1.18050e+04 1.94597e+01 4.59120e+01 -8.88979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36383e+04 -1.49527e+04 -1.22663e+05 3.07880e+04 -9.18745e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 -3.08919e+01 1.89395e-04 DD step 138944999 load imb.: force 28.4% Step Time Lambda 138945000 2778900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15745e+03 1.19287e+04 1.82193e+01 6.12312e+01 -8.89105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38686e+04 -1.50457e+04 -1.22659e+05 3.03285e+04 -9.23308e+04 Temperature Pressure (bar) Constr. rmsd 2.97040e+02 7.93157e+01 2.01544e-04 DD step 138949999 load imb.: force 26.7% Step Time Lambda 138950000 2779000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08149e+03 1.21482e+04 1.38363e+01 5.75378e+01 -8.91404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39408e+04 -1.51103e+04 -1.22890e+05 3.10545e+04 -9.18360e+04 Temperature Pressure (bar) Constr. rmsd 3.04151e+02 3.20137e+01 1.98736e-04 DD step 138954999 load imb.: force 20.0% Step Time Lambda 138955000 2779100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22273e+03 1.18368e+04 1.25387e+01 6.73510e+01 -8.93314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34823e+04 -1.50716e+04 -1.22746e+05 3.05911e+04 -9.21548e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 2.09710e+01 1.94340e-04 DD step 138959999 load imb.: force 23.0% Step Time Lambda 138960000 2779200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02944e+03 1.18728e+04 9.57661e+00 6.93790e+01 -8.97648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36158e+04 -1.50322e+04 -1.23432e+05 3.10743e+04 -9.23573e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 1.83586e+01 2.03468e-04 DD step 138964999 load imb.: force 24.7% Step Time Lambda 138965000 2779300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05985e+03 1.17337e+04 1.29516e+01 4.72726e+01 -8.91464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36765e+04 -1.49403e+04 -1.22909e+05 3.07839e+04 -9.21254e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 -1.09860e+00 1.94281e-04 DD step 138969999 load imb.: force 23.1% Step Time Lambda 138970000 2779400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90469e+03 1.18953e+04 1.06467e+01 6.69782e+01 -8.93008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37798e+04 -1.48855e+04 -1.23088e+05 3.06176e+04 -9.24709e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 -1.49038e+01 2.00160e-04 DD step 138974999 load imb.: force 22.7% Step Time Lambda 138975000 2779500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97893e+03 1.19919e+04 1.55560e+01 5.12780e+01 -8.93626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37128e+04 -1.50893e+04 -1.23127e+05 3.06843e+04 -9.24428e+04 Temperature Pressure (bar) Constr. rmsd 3.00526e+02 -1.04686e+02 2.02662e-04 DD step 138979999 load imb.: force 20.8% Step Time Lambda 138980000 2779600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99576e+03 1.18514e+04 9.84081e+00 4.82582e+01 -8.95742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40734e+04 -1.51025e+04 -1.23845e+05 3.12233e+04 -9.26216e+04 Temperature Pressure (bar) Constr. rmsd 3.05804e+02 -8.44026e+01 2.05133e-04 DD step 138984999 load imb.: force 22.2% Step Time Lambda 138985000 2779700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01711e+03 1.18035e+04 1.66974e+01 7.44682e+01 -8.93247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36057e+04 -1.48473e+04 -1.22866e+05 3.03914e+04 -9.24745e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 -2.27219e+01 1.92468e-04 DD step 138989999 load imb.: force 20.1% Step Time Lambda 138990000 2779800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96217e+03 1.20645e+04 1.17687e+01 6.83772e+01 -8.96860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45989e+04 -1.51155e+04 -1.24294e+05 3.08970e+04 -9.33965e+04 Temperature Pressure (bar) Constr. rmsd 3.02609e+02 4.01912e+01 1.95702e-04 DD step 138994999 load imb.: force 23.8% Step Time Lambda 138995000 2779900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00814e+03 1.18445e+04 1.60363e+01 6.14976e+01 -8.95570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41024e+04 -1.50242e+04 -1.23753e+05 3.08009e+04 -9.29525e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 9.90068e+00 2.00615e-04 DD step 138999999 load imb.: force 24.0% Step Time Lambda 139000000 2780000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18175e+03 1.19490e+04 1.66122e+01 8.56416e+01 -8.93381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42018e+04 -1.50163e+04 -1.23323e+05 3.09223e+04 -9.24009e+04 Temperature Pressure (bar) Constr. rmsd 3.02856e+02 6.41827e+01 2.07032e-04 DD step 139004999 load imb.: force 19.3% Step Time Lambda 139005000 2780100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15067e+03 1.16734e+04 1.56913e+01 3.78148e+01 -8.96911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35120e+04 -1.49177e+04 -1.23243e+05 3.10509e+04 -9.21923e+04 Temperature Pressure (bar) Constr. rmsd 3.04116e+02 1.15356e+02 1.96108e-04 DD step 139009999 load imb.: force 22.6% Step Time Lambda 139010000 2780200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01975e+03 1.18940e+04 1.53382e+01 6.39077e+01 -8.88323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37483e+04 -1.50461e+04 -1.22634e+05 3.01983e+04 -9.24353e+04 Temperature Pressure (bar) Constr. rmsd 2.95766e+02 -6.36516e+01 1.94205e-04 DD step 139014999 load imb.: force 20.8% Step Time Lambda 139015000 2780300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01161e+03 1.18053e+04 8.13037e+00 5.31879e+01 -8.92733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.50020e+04 -1.23922e+05 3.09139e+04 -9.30077e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 -3.01443e+01 1.89041e-04 DD step 139019999 load imb.: force 23.1% Step Time Lambda 139020000 2780400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14384e+03 1.18824e+04 1.25903e+01 5.66699e+01 -8.91671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34793e+04 -1.51103e+04 -1.22661e+05 3.04224e+04 -9.22387e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -7.50417e+01 1.95555e-04 DD step 139024999 load imb.: force 20.3% Step Time Lambda 139025000 2780500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92665e+03 1.20437e+04 1.46814e+01 6.56495e+01 -8.94163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38410e+04 -1.49481e+04 -1.23155e+05 3.09163e+04 -9.22383e+04 Temperature Pressure (bar) Constr. rmsd 3.02798e+02 -1.97394e+01 1.94755e-04 DD step 139029999 load imb.: force 27.5% Step Time Lambda 139030000 2780600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89092e+03 1.18163e+04 2.58609e+01 6.10239e+01 -8.93138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36569e+04 -1.48468e+04 -1.23023e+05 3.06721e+04 -9.23513e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 5.01902e+01 1.98694e-04 DD step 139034999 load imb.: force 22.7% Step Time Lambda 139035000 2780700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90407e+03 1.20347e+04 2.12631e+01 6.75038e+01 -8.92678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39697e+04 -1.50735e+04 -1.23283e+05 3.05130e+04 -9.27704e+04 Temperature Pressure (bar) Constr. rmsd 2.98848e+02 4.08469e+01 1.94426e-04 DD step 139039999 load imb.: force 26.6% Step Time Lambda 139040000 2780800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98841e+03 1.19109e+04 9.68891e+00 7.80227e+01 -8.91448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41820e+04 -1.49915e+04 -1.23331e+05 3.06457e+04 -9.26855e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 8.66035e+01 1.97058e-04 DD step 139044999 load imb.: force 25.9% Step Time Lambda 139045000 2780900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05118e+03 1.19960e+04 9.92200e+00 4.81526e+01 -8.91626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38469e+04 -1.52173e+04 -1.23121e+05 3.04950e+04 -9.26264e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -9.24605e+01 1.96922e-04 DD step 139049999 load imb.: force 22.5% Step Time Lambda 139050000 2781000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16860e+03 1.20488e+04 2.12615e+01 5.08650e+01 -8.87039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47507e+04 -1.50882e+04 -1.23253e+05 3.05388e+04 -9.27146e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 6.81338e+01 1.92335e-04 DD step 139054999 load imb.: force 22.0% Step Time Lambda 139055000 2781100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08275e+03 1.18210e+04 1.88782e+01 6.50885e+01 -8.92510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36097e+04 -1.49707e+04 -1.22844e+05 3.07611e+04 -9.20825e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -3.54129e+00 1.88798e-04 DD step 139059999 load imb.: force 25.6% Step Time Lambda 139060000 2781200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03455e+03 1.18619e+04 1.70539e+01 4.13486e+01 -8.95855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40025e+04 -1.50822e+04 -1.23715e+05 3.04041e+04 -9.33112e+04 Temperature Pressure (bar) Constr. rmsd 2.97781e+02 3.48836e+01 2.01807e-04 DD step 139064999 load imb.: force 24.3% Step Time Lambda 139065000 2781300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29775e+03 1.17037e+04 5.13705e+00 5.79436e+01 -8.96936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37798e+04 -1.49455e+04 -1.23354e+05 3.14570e+04 -9.18973e+04 Temperature Pressure (bar) Constr. rmsd 3.08094e+02 -4.33635e+01 2.02581e-04 DD step 139069999 load imb.: force 23.5% Step Time Lambda 139070000 2781400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04289e+03 1.18591e+04 1.28142e+01 3.84756e+01 -8.91403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38613e+04 -1.50110e+04 -1.23059e+05 3.05717e+04 -9.24875e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 1.33367e+01 1.94510e-04 DD step 139074999 load imb.: force 24.8% Step Time Lambda 139075000 2781500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03949e+03 1.17200e+04 1.62870e+01 8.03289e+01 -8.93103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33137e+04 -1.51118e+04 -1.22880e+05 3.05095e+04 -9.23702e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 7.71226e+00 1.98712e-04 DD step 139079999 load imb.: force 24.4% Step Time Lambda 139080000 2781600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92729e+03 1.17645e+04 8.71706e+00 5.76583e+01 -8.92773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35853e+04 -1.49835e+04 -1.23088e+05 3.09159e+04 -9.21721e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 -2.20930e+01 2.02847e-04 DD step 139084999 load imb.: force 22.0% Step Time Lambda 139085000 2781700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16088e+03 1.17355e+04 2.53808e+01 5.31985e+01 -9.00543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31180e+04 -1.48135e+04 -1.23011e+05 3.07384e+04 -9.22725e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -3.68265e+01 1.99699e-04 DD step 139089999 load imb.: force 28.9% Step Time Lambda 139090000 2781800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13720e+03 1.16923e+04 8.00698e+00 8.16321e+01 -8.91621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39577e+04 -1.50085e+04 -1.23209e+05 3.11236e+04 -9.20855e+04 Temperature Pressure (bar) Constr. rmsd 3.04828e+02 -1.31420e+01 1.88375e-04 DD step 139094999 load imb.: force 21.8% Step Time Lambda 139095000 2781900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82339e+03 1.19188e+04 2.61554e+01 5.32219e+01 -8.89022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42268e+04 -1.50862e+04 -1.23394e+05 3.07433e+04 -9.26503e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 -4.33522e+01 1.90827e-04 DD step 139099999 load imb.: force 25.3% Step Time Lambda 139100000 2782000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89275e+03 1.21659e+04 1.09421e+01 5.82997e+01 -8.89615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44185e+04 -1.51689e+04 -1.23421e+05 3.11883e+04 -9.22327e+04 Temperature Pressure (bar) Constr. rmsd 3.05462e+02 4.29297e+01 2.10580e-04 DD step 139104999 load imb.: force 23.4% Step Time Lambda 139105000 2782100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01401e+03 1.21131e+04 1.66459e+01 5.93246e+01 -8.88454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.51101e+04 -1.23108e+05 3.05861e+04 -9.25216e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 7.50619e+00 1.90359e-04 DD step 139109999 load imb.: force 23.2% Step Time Lambda 139110000 2782200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26987e+03 1.18674e+04 2.84253e+01 6.51778e+01 -8.92705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39991e+04 -1.50183e+04 -1.23057e+05 3.04027e+04 -9.26544e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 -1.65646e+01 1.86625e-04 DD step 139114999 load imb.: force 22.5% Step Time Lambda 139115000 2782300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92825e+03 1.18958e+04 2.65668e+01 4.37985e+01 -8.90982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34108e+04 -1.49606e+04 -1.22575e+05 3.04693e+04 -9.21059e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 -2.49613e+01 2.06152e-04 DD step 139119999 load imb.: force 22.8% Step Time Lambda 139120000 2782400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01455e+03 1.18320e+04 9.99802e+00 4.31554e+01 -8.90419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38987e+04 -1.49709e+04 -1.23012e+05 3.04509e+04 -9.25608e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 -2.31714e+01 1.90951e-04 DD step 139124999 load imb.: force 22.8% Step Time Lambda 139125000 2782500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98270e+03 1.21313e+04 1.91491e+01 5.72500e+01 -8.90343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46006e+04 -1.50800e+04 -1.23525e+05 3.09080e+04 -9.26165e+04 Temperature Pressure (bar) Constr. rmsd 3.02717e+02 5.08628e+01 1.93269e-04 DD step 139129999 load imb.: force 22.7% Step Time Lambda 139130000 2782600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95283e+03 1.21085e+04 3.00366e+01 6.03135e+01 -8.89867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49527e+04 -1.52637e+04 -1.24051e+05 3.06969e+04 -9.33545e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 2.16610e+01 1.99636e-04 DD step 139134999 load imb.: force 26.7% Step Time Lambda 139135000 2782700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88652e+03 1.19587e+04 1.62107e+01 3.79105e+01 -8.92647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43524e+04 -1.50101e+04 -1.23728e+05 3.05659e+04 -9.31620e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 7.01210e+01 1.90919e-04 DD step 139139999 load imb.: force 22.3% Step Time Lambda 139140000 2782800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08921e+03 1.20606e+04 3.08331e+01 7.37522e+01 -8.91175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38195e+04 -1.51045e+04 -1.22787e+05 3.04267e+04 -9.23604e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 2.31482e+01 1.96357e-04 DD step 139144999 load imb.: force 22.9% Step Time Lambda 139145000 2782900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95665e+03 1.18730e+04 2.09290e+01 5.48678e+01 -8.95532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35413e+04 -1.49451e+04 -1.23134e+05 3.05180e+04 -9.26162e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 -5.56480e+00 1.91363e-04 DD step 139149999 load imb.: force 21.7% Step Time Lambda 139150000 2783000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05216e+03 1.18019e+04 2.11211e+01 4.72865e+01 -8.85471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42184e+04 -1.49415e+04 -1.22785e+05 3.17295e+04 -9.10550e+04 Temperature Pressure (bar) Constr. rmsd 3.10762e+02 -1.28290e+01 2.15066e-04 DD step 139154999 load imb.: force 22.4% Step Time Lambda 139155000 2783100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03676e+03 1.18894e+04 2.11004e+01 4.38777e+01 -8.89079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.50511e+04 -1.23224e+05 3.08574e+04 -9.23667e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 -4.44369e+01 2.01554e-04 DD step 139159999 load imb.: force 27.3% Step Time Lambda 139160000 2783200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08017e+03 1.18393e+04 1.80152e+01 6.58808e+01 -8.92437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39473e+04 -1.50719e+04 -1.23260e+05 3.04815e+04 -9.27781e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 -9.94872e-01 1.95494e-04 DD step 139164999 load imb.: force 27.0% Step Time Lambda 139165000 2783300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36693e+03 1.20113e+04 1.46137e+01 7.08440e+01 -8.92555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39613e+04 -1.51319e+04 -1.22885e+05 3.05274e+04 -9.23576e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 9.04998e+00 1.97439e-04 DD step 139169999 load imb.: force 23.1% Step Time Lambda 139170000 2783400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20549e+03 1.19164e+04 2.94565e+01 5.26680e+01 -8.93383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40881e+04 -1.51376e+04 -1.23360e+05 3.08757e+04 -9.24843e+04 Temperature Pressure (bar) Constr. rmsd 3.02400e+02 -3.45533e+01 1.95315e-04 DD step 139174999 load imb.: force 21.6% Step Time Lambda 139175000 2783500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99457e+03 1.18312e+04 3.26464e+01 6.83007e+01 -8.96161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42135e+04 -1.50349e+04 -1.23938e+05 3.06029e+04 -9.33349e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 -4.46026e+00 1.90202e-04 DD step 139179999 load imb.: force 22.8% Step Time Lambda 139180000 2783600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03756e+03 1.19651e+04 2.13608e+01 6.93152e+01 -8.94908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35354e+04 -1.49542e+04 -1.22887e+05 3.14332e+04 -9.14538e+04 Temperature Pressure (bar) Constr. rmsd 3.07860e+02 1.60747e+01 2.02075e-04 DD step 139184999 load imb.: force 20.3% Step Time Lambda 139185000 2783700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98110e+03 1.19074e+04 2.27614e+01 6.95983e+01 -8.91469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36206e+04 -1.49731e+04 -1.22760e+05 3.05901e+04 -9.21698e+04 Temperature Pressure (bar) Constr. rmsd 2.99603e+02 1.15860e+02 2.01383e-04 DD step 139189999 load imb.: force 24.3% Step Time Lambda 139190000 2783800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97531e+03 1.21084e+04 2.85166e+01 6.44076e+01 -8.91772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40094e+04 -1.51569e+04 -1.23167e+05 3.01341e+04 -9.30327e+04 Temperature Pressure (bar) Constr. rmsd 2.95137e+02 -2.73853e+01 2.02117e-04 DD step 139194999 load imb.: force 22.1% Step Time Lambda 139195000 2783900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04359e+03 1.19568e+04 8.62942e+00 7.00936e+01 -8.93035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40419e+04 -1.50537e+04 -1.23320e+05 3.04402e+04 -9.28797e+04 Temperature Pressure (bar) Constr. rmsd 2.98134e+02 1.29739e+00 1.93217e-04 DD step 139199999 load imb.: force 24.1% Step Time Lambda 139200000 2784000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07789e+03 1.19881e+04 9.64298e+00 8.41849e+01 -8.97183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43386e+04 -1.50257e+04 -1.23923e+05 3.05214e+04 -9.34014e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 -1.10679e+01 1.96227e-04 DD step 139204999 load imb.: force 23.6% Step Time Lambda 139205000 2784100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99942e+03 1.19290e+04 2.39643e+01 3.52595e+01 -8.94897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36170e+04 -1.48928e+04 -1.23012e+05 3.03508e+04 -9.26610e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 -3.82809e+01 1.92168e-04 DD step 139209999 load imb.: force 23.9% Step Time Lambda 139210000 2784200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91484e+03 1.18698e+04 2.90936e+01 5.42181e+01 -8.95491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39634e+04 -1.49604e+04 -1.23605e+05 3.06982e+04 -9.29068e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 8.58735e+01 1.88616e-04 DD step 139214999 load imb.: force 23.0% Step Time Lambda 139215000 2784300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17504e+03 1.18898e+04 2.23135e+01 4.89430e+01 -8.92483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39723e+04 -1.51289e+04 -1.23213e+05 3.08489e+04 -9.23645e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 9.69777e+00 1.99285e-04 DD step 139219999 load imb.: force 23.9% Step Time Lambda 139220000 2784400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06218e+03 1.16938e+04 1.93515e+01 5.50371e+01 -8.92785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35533e+04 -1.50470e+04 -1.23048e+05 3.05844e+04 -9.24640e+04 Temperature Pressure (bar) Constr. rmsd 2.99547e+02 -6.21990e+01 1.94730e-04 DD step 139224999 load imb.: force 23.9% Step Time Lambda 139225000 2784500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08936e+03 1.19719e+04 1.18246e+01 5.17899e+01 -8.92237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40945e+04 -1.50683e+04 -1.23262e+05 3.03861e+04 -9.28755e+04 Temperature Pressure (bar) Constr. rmsd 2.97604e+02 -8.86858e+01 2.03265e-04 DD step 139229999 load imb.: force 19.8% Step Time Lambda 139230000 2784600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17593e+03 1.18749e+04 7.12381e+00 8.45991e+01 -8.94004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33509e+04 -1.50070e+04 -1.22616e+05 3.07255e+04 -9.18903e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -1.35095e+02 1.97672e-04 DD step 139234999 load imb.: force 24.8% Step Time Lambda 139235000 2784700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12308e+03 1.18998e+04 3.48225e+01 7.05346e+01 -8.89774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40531e+04 -1.50326e+04 -1.22935e+05 3.09233e+04 -9.20116e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 1.10772e+02 2.03996e-04 DD step 139239999 load imb.: force 23.2% Step Time Lambda 139240000 2784800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90102e+03 1.20038e+04 2.63681e+01 5.15406e+01 -8.93665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43742e+04 -1.51515e+04 -1.23909e+05 3.07495e+04 -9.31600e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 5.82760e+00 1.87288e-04 DD step 139244999 load imb.: force 24.6% Step Time Lambda 139245000 2784900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00403e+03 1.18054e+04 1.85689e+01 5.77487e+01 -8.92441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35082e+04 -1.50216e+04 -1.22888e+05 3.06904e+04 -9.21977e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 -1.12371e+02 1.98245e-04 DD step 139249999 load imb.: force 25.7% Step Time Lambda 139250000 2785000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07995e+03 1.17526e+04 1.81660e+01 5.82963e+01 -8.91221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40694e+04 -1.50931e+04 -1.23376e+05 3.04118e+04 -9.29637e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 -6.30970e+01 1.96656e-04 DD step 139254999 load imb.: force 22.2% Step Time Lambda 139255000 2785100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07696e+03 1.17800e+04 1.19941e+01 5.63482e+01 -8.92350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33572e+04 -1.48994e+04 -1.22566e+05 3.02934e+04 -9.22728e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 2.81301e+01 1.96323e-04 DD step 139259999 load imb.: force 19.8% Step Time Lambda 139260000 2785200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10506e+03 1.20259e+04 9.30107e+00 7.32749e+01 -8.93632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37262e+04 -1.50945e+04 -1.22970e+05 3.03387e+04 -9.26316e+04 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 -3.59605e+01 1.89351e-04 DD step 139264999 load imb.: force 24.0% Step Time Lambda 139265000 2785300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20053e+03 1.17117e+04 1.86541e+01 4.70691e+01 -8.98698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36413e+04 -1.49841e+04 -1.23517e+05 3.08640e+04 -9.26533e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 -1.28756e+01 2.01371e-04 DD step 139269999 load imb.: force 24.5% Step Time Lambda 139270000 2785400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74425e+03 1.19401e+04 1.18647e+01 6.98501e+01 -8.96506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.48748e+04 -1.23713e+05 3.02866e+04 -9.34262e+04 Temperature Pressure (bar) Constr. rmsd 2.96630e+02 4.90017e+01 1.90271e-04 DD step 139274999 load imb.: force 21.3% Step Time Lambda 139275000 2785500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16574e+03 1.19712e+04 1.49583e+01 5.31282e+01 -8.88976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40815e+04 -1.51865e+04 -1.22961e+05 3.06451e+04 -9.23154e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 -8.48320e+00 2.03812e-04 DD step 139279999 load imb.: force 26.9% Step Time Lambda 139280000 2785600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99169e+03 1.17987e+04 7.05779e+00 7.91882e+01 -8.98531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35147e+04 -1.48953e+04 -1.23386e+05 3.01677e+04 -9.32187e+04 Temperature Pressure (bar) Constr. rmsd 2.95466e+02 -7.01174e+01 1.89171e-04 DD step 139284999 load imb.: force 23.8% Step Time Lambda 139285000 2785700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23026e+03 1.18235e+04 2.86394e+01 6.60346e+01 -8.91024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34646e+04 -1.50108e+04 -1.22429e+05 3.08012e+04 -9.16283e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 -8.26874e+01 1.99142e-04 DD step 139289999 load imb.: force 20.8% Step Time Lambda 139290000 2785800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08214e+03 1.17642e+04 2.00614e+01 6.73527e+01 -8.96758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38442e+04 -1.48702e+04 -1.23456e+05 3.03462e+04 -9.31102e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 4.90858e+01 1.91400e-04 DD step 139294999 load imb.: force 25.4% Step Time Lambda 139295000 2785900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01229e+03 1.16733e+04 1.18558e+01 7.90495e+01 -8.99775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40277e+04 -1.48238e+04 -1.24053e+05 3.07602e+04 -9.32924e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 -7.63673e+01 1.90589e-04 DD step 139299999 load imb.: force 23.1% Step Time Lambda 139300000 2786000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08500e+03 1.20862e+04 2.36069e+01 5.41961e+01 -8.90433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.51372e+04 -1.23612e+05 3.09748e+04 -9.26372e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 4.96906e+01 1.98129e-04 DD step 139304999 load imb.: force 23.5% Step Time Lambda 139305000 2786100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08788e+03 1.20293e+04 6.82415e+00 7.23582e+01 -8.89385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42779e+04 -1.50015e+04 -1.23022e+05 3.06023e+04 -9.24192e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 2.97791e+01 1.98054e-04 DD step 139309999 load imb.: force 26.7% Step Time Lambda 139310000 2786200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93271e+03 1.16158e+04 1.51664e+01 6.68335e+01 -8.88072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36246e+04 -1.47686e+04 -1.22570e+05 3.07487e+04 -9.18212e+04 Temperature Pressure (bar) Constr. rmsd 3.01156e+02 7.20630e+01 1.99018e-04 DD step 139314999 load imb.: force 22.1% Step Time Lambda 139315000 2786300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78631e+03 1.19372e+04 1.45211e+01 6.27364e+01 -8.92633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38486e+04 -1.51205e+04 -1.23432e+05 3.05711e+04 -9.28605e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 -6.25043e+01 1.85664e-04 DD step 139319999 load imb.: force 21.7% Step Time Lambda 139320000 2786400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06424e+03 1.18509e+04 1.69999e+01 8.59495e+01 -8.95792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35061e+04 -1.51142e+04 -1.23181e+05 3.03709e+04 -9.28104e+04 Temperature Pressure (bar) Constr. rmsd 2.97456e+02 -2.47389e+01 1.93295e-04 DD step 139324999 load imb.: force 22.4% Step Time Lambda 139325000 2786500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02054e+03 1.19023e+04 1.76133e+01 6.20485e+01 -8.95136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38134e+04 -1.51357e+04 -1.23460e+05 3.01903e+04 -9.32698e+04 Temperature Pressure (bar) Constr. rmsd 2.95688e+02 -7.59909e+01 1.91315e-04 DD step 139329999 load imb.: force 19.1% Step Time Lambda 139330000 2786600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15898e+03 1.19251e+04 7.97096e+00 3.84637e+01 -8.92286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36970e+04 -1.50463e+04 -1.22841e+05 3.05527e+04 -9.22886e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 -9.05875e+01 1.98770e-04 DD step 139334999 load imb.: force 24.5% Step Time Lambda 139335000 2786700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07382e+03 1.18042e+04 2.45682e+01 5.44188e+01 -9.00990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40714e+04 -1.50453e+04 -1.24259e+05 3.03837e+04 -9.38750e+04 Temperature Pressure (bar) Constr. rmsd 2.97581e+02 8.21868e+01 1.90241e-04 DD step 139339999 load imb.: force 21.5% Step Time Lambda 139340000 2786800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07493e+03 1.19862e+04 2.37265e+01 4.71797e+01 -8.90308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.51485e+04 -1.23425e+05 3.04585e+04 -9.29670e+04 Temperature Pressure (bar) Constr. rmsd 2.98314e+02 3.08077e+01 1.94168e-04 DD step 139344999 load imb.: force 22.0% Step Time Lambda 139345000 2786900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93210e+03 1.19176e+04 1.00415e+01 4.83222e+01 -8.92084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36647e+04 -1.50913e+04 -1.23056e+05 3.01313e+04 -9.29250e+04 Temperature Pressure (bar) Constr. rmsd 2.95110e+02 2.88404e+01 1.81416e-04 DD step 139349999 load imb.: force 23.3% Step Time Lambda 139350000 2787000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02237e+03 1.17615e+04 8.00022e+00 5.39597e+01 -8.94713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32846e+04 -1.49249e+04 -1.22835e+05 3.06606e+04 -9.21743e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 -1.86488e+01 2.00047e-04 DD step 139354999 load imb.: force 20.1% Step Time Lambda 139355000 2787100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12516e+03 1.20076e+04 2.16639e+01 7.01938e+01 -8.90244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39019e+04 -1.50489e+04 -1.22751e+05 3.05942e+04 -9.21564e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 7.38070e+01 1.92628e-04 DD step 139359999 load imb.: force 25.4% Step Time Lambda 139360000 2787200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16816e+03 1.19014e+04 1.47061e+01 6.06969e+01 -8.91853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42620e+04 -1.51134e+04 -1.23416e+05 3.03880e+04 -9.30277e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 4.98015e+00 1.92148e-04 DD step 139364999 load imb.: force 22.4% Step Time Lambda 139365000 2787300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17027e+03 1.17455e+04 2.40761e+01 6.05530e+01 -8.90554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40011e+04 -1.51074e+04 -1.23163e+05 3.06418e+04 -9.25217e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -1.11727e+01 1.94518e-04 DD step 139369999 load imb.: force 23.6% Step Time Lambda 139370000 2787400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02962e+03 1.18462e+04 1.53193e+01 8.97772e+01 -8.95135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36206e+04 -1.49807e+04 -1.23134e+05 3.06432e+04 -9.24906e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 -2.25906e+00 1.94219e-04 DD step 139374999 load imb.: force 24.6% Step Time Lambda 139375000 2787500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14125e+03 1.20480e+04 2.28955e+01 3.63816e+01 -8.87284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46273e+04 -1.51185e+04 -1.23226e+05 3.07671e+04 -9.24586e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -1.55905e+01 1.99826e-04 DD step 139379999 load imb.: force 20.5% Step Time Lambda 139380000 2787600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08733e+03 1.20014e+04 1.69244e+01 8.93842e+01 -8.90893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45633e+04 -1.50171e+04 -1.23475e+05 3.07679e+04 -9.27069e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 3.83549e+01 1.96549e-04 DD step 139384999 load imb.: force 22.9% Step Time Lambda 139385000 2787700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16764e+03 1.20522e+04 9.65875e+00 4.23857e+01 -8.95013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41430e+04 -1.51639e+04 -1.23536e+05 3.06799e+04 -9.28564e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 7.26985e+01 2.02651e-04 DD step 139389999 load imb.: force 28.4% Step Time Lambda 139390000 2787800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21330e+03 1.15875e+04 1.85855e+01 6.76072e+01 -8.94672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33825e+04 -1.49063e+04 -1.22869e+05 3.08189e+04 -9.20501e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 3.57597e-01 1.92118e-04 DD step 139394999 load imb.: force 22.4% Step Time Lambda 139395000 2787900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04101e+03 1.18282e+04 2.11416e+01 6.27114e+01 -8.93540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35892e+04 -1.50113e+04 -1.23001e+05 3.06465e+04 -9.23549e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 -7.22349e+01 1.97735e-04 Writing checkpoint, step 139397275 at Sun Apr 5 05:24:02 2015 DD step 139399999 load imb.: force 21.1% Step Time Lambda 139400000 2788000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05282e+03 1.19875e+04 2.11158e+01 7.47873e+01 -8.91496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42526e+04 -1.49827e+04 -1.23249e+05 3.11371e+04 -9.21115e+04 Temperature Pressure (bar) Constr. rmsd 3.04960e+02 6.63647e+01 1.88378e-04 DD step 139404999 load imb.: force 24.0% Step Time Lambda 139405000 2788100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13431e+03 1.18486e+04 2.17253e+01 6.42319e+01 -8.92257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41072e+04 -1.51652e+04 -1.23429e+05 3.05462e+04 -9.28830e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -1.12056e+01 2.04018e-04 DD step 139409999 load imb.: force 24.2% Step Time Lambda 139410000 2788200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09276e+03 1.19886e+04 6.91244e+00 6.56818e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41578e+04 -1.51246e+04 -1.23382e+05 3.06871e+04 -9.26948e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 -4.22319e+00 1.91092e-04 DD step 139414999 load imb.: force 21.5% Step Time Lambda 139415000 2788300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09164e+03 1.16073e+04 1.09792e+01 6.68059e+01 -8.89872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35061e+04 -1.49455e+04 -1.22662e+05 3.09637e+04 -9.16984e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 1.92113e+01 1.91723e-04 DD step 139419999 load imb.: force 23.8% Step Time Lambda 139420000 2788400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31352e+03 1.19798e+04 1.78349e+01 5.11599e+01 -8.91812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43802e+04 -1.50935e+04 -1.23293e+05 3.08144e+04 -9.24781e+04 Temperature Pressure (bar) Constr. rmsd 3.01800e+02 6.40648e+01 1.96034e-04 DD step 139424999 load imb.: force 23.9% Step Time Lambda 139425000 2788500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10011e+03 1.19041e+04 1.82927e+01 6.93013e+01 -8.92406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.51040e+04 -1.23256e+05 3.09702e+04 -9.22862e+04 Temperature Pressure (bar) Constr. rmsd 3.03325e+02 2.58854e+01 1.90729e-04 DD step 139429999 load imb.: force 24.0% Step Time Lambda 139430000 2788600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02752e+03 1.20427e+04 8.99865e+00 4.72137e+01 -8.92199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40632e+04 -1.50051e+04 -1.23162e+05 3.01786e+04 -9.29832e+04 Temperature Pressure (bar) Constr. rmsd 2.95572e+02 -2.26735e+01 1.97941e-04 DD step 139434999 load imb.: force 23.9% Step Time Lambda 139435000 2788700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00682e+03 1.21577e+04 1.64089e+01 5.80945e+01 -8.92162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45406e+04 -1.51295e+04 -1.23647e+05 3.08206e+04 -9.28267e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 5.39939e+01 2.02856e-04 DD step 139439999 load imb.: force 26.2% Step Time Lambda 139440000 2788800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16645e+03 1.18969e+04 1.47319e+01 5.04362e+01 -8.89856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37293e+04 -1.50730e+04 -1.22659e+05 3.10214e+04 -9.16380e+04 Temperature Pressure (bar) Constr. rmsd 3.03827e+02 2.94981e+01 1.94922e-04 DD step 139444999 load imb.: force 23.5% Step Time Lambda 139445000 2788900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11930e+03 1.21649e+04 1.71914e+01 6.30512e+01 -8.86540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45568e+04 -1.51557e+04 -1.23002e+05 3.08669e+04 -9.21351e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 1.21606e+02 1.92037e-04 DD step 139449999 load imb.: force 23.5% Step Time Lambda 139450000 2789000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18302e+03 1.17394e+04 9.67403e+00 7.09371e+01 -8.91331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41447e+04 -1.50773e+04 -1.23352e+05 3.07460e+04 -9.26061e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 -5.24329e+01 1.87496e-04 DD step 139454999 load imb.: force 24.1% Step Time Lambda 139455000 2789100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02131e+03 1.18714e+04 2.79253e+01 7.70166e+01 -8.90924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38926e+04 -1.49996e+04 -1.22987e+05 3.10318e+04 -9.19552e+04 Temperature Pressure (bar) Constr. rmsd 3.03929e+02 9.58240e+01 2.01012e-04 DD step 139459999 load imb.: force 23.4% Step Time Lambda 139460000 2789200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11123e+03 1.17709e+04 3.22994e+01 6.65071e+01 -8.94147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39669e+04 -1.51410e+04 -1.23542e+05 3.14483e+04 -9.20933e+04 Temperature Pressure (bar) Constr. rmsd 3.08008e+02 6.69121e+01 2.05195e-04 DD step 139464999 load imb.: force 27.1% Step Time Lambda 139465000 2789300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04950e+03 1.15888e+04 1.39701e+01 4.63453e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32784e+04 -1.48256e+04 -1.22728e+05 3.04154e+04 -9.23125e+04 Temperature Pressure (bar) Constr. rmsd 2.97892e+02 5.30475e+01 1.89907e-04 DD step 139469999 load imb.: force 22.2% Step Time Lambda 139470000 2789400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11511e+03 1.18804e+04 1.45509e+01 5.21969e+01 -8.88118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48958e+04 -1.50597e+04 -1.23705e+05 3.05197e+04 -9.31854e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 3.42245e+01 1.95517e-04 DD step 139474999 load imb.: force 22.7% Step Time Lambda 139475000 2789500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18226e+03 1.18299e+04 2.15793e+01 5.37436e+01 -8.91233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39919e+04 -1.50622e+04 -1.23090e+05 3.09611e+04 -9.21288e+04 Temperature Pressure (bar) Constr. rmsd 3.03236e+02 1.26218e+02 2.03595e-04 DD step 139479999 load imb.: force 26.5% Step Time Lambda 139480000 2789600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20845e+03 1.17485e+04 2.22987e+01 6.89620e+01 -8.95731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35203e+04 -1.50667e+04 -1.23112e+05 3.03841e+04 -9.27278e+04 Temperature Pressure (bar) Constr. rmsd 2.97585e+02 4.62612e+01 1.86483e-04 DD step 139484999 load imb.: force 22.6% Step Time Lambda 139485000 2789700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07612e+03 1.18665e+04 3.41540e+01 6.74033e+01 -8.96568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36724e+04 -1.49525e+04 -1.23238e+05 3.01550e+04 -9.30827e+04 Temperature Pressure (bar) Constr. rmsd 2.95341e+02 -8.28319e+00 1.93847e-04 DD step 139489999 load imb.: force 25.9% Step Time Lambda 139490000 2789800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05050e+03 1.17597e+04 1.40384e+01 5.79822e+01 -8.99797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36417e+04 -1.49752e+04 -1.23714e+05 3.00757e+04 -9.36386e+04 Temperature Pressure (bar) Constr. rmsd 2.94565e+02 -1.06570e+02 1.96116e-04 DD step 139494999 load imb.: force 22.0% Step Time Lambda 139495000 2789900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15230e+03 1.19942e+04 2.04301e+01 6.81641e+01 -8.96861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43747e+04 -1.51980e+04 -1.24024e+05 3.09275e+04 -9.30963e+04 Temperature Pressure (bar) Constr. rmsd 3.02907e+02 3.87557e+01 2.03431e-04 DD step 139499999 load imb.: force 23.2% Step Time Lambda 139500000 2790000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07184e+03 1.18427e+04 8.99747e+00 6.34497e+01 -8.93885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34781e+04 -1.48855e+04 -1.22765e+05 3.04567e+04 -9.23085e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 -5.09642e+01 1.97946e-04 DD step 139504999 load imb.: force 21.8% Step Time Lambda 139505000 2790100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14852e+03 1.19607e+04 1.51322e+01 5.80522e+01 -8.94195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34025e+04 -1.50278e+04 -1.22667e+05 3.07773e+04 -9.18900e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 -6.18319e+01 1.92837e-04 DD step 139509999 load imb.: force 23.8% Step Time Lambda 139510000 2790200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03388e+03 1.20334e+04 1.70034e+01 6.14419e+01 -8.95923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39000e+04 -1.50555e+04 -1.23402e+05 3.03171e+04 -9.30850e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 -7.63196e+01 1.99694e-04 DD step 139514999 load imb.: force 20.4% Step Time Lambda 139515000 2790300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09770e+03 1.18359e+04 1.99832e+01 4.13046e+01 -8.90454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38709e+04 -1.50182e+04 -1.22940e+05 3.05571e+04 -9.23825e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 6.29418e+01 1.88890e-04 DD step 139519999 load imb.: force 25.4% Step Time Lambda 139520000 2790400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07164e+03 1.19283e+04 1.26149e+01 6.33659e+01 -8.93136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45257e+04 -1.50872e+04 -1.23851e+05 3.11225e+04 -9.27281e+04 Temperature Pressure (bar) Constr. rmsd 3.04818e+02 1.18638e+02 1.97501e-04 DD step 139524999 load imb.: force 22.4% Step Time Lambda 139525000 2790500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97955e+03 1.19592e+04 1.73030e+01 8.13524e+01 -8.96274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40243e+04 -1.50174e+04 -1.23632e+05 3.03691e+04 -9.32626e+04 Temperature Pressure (bar) Constr. rmsd 2.97438e+02 -1.78816e+00 1.94429e-04 DD step 139529999 load imb.: force 21.1% Step Time Lambda 139530000 2790600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07273e+03 1.22094e+04 1.33989e+01 6.40460e+01 -8.95842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44696e+04 -1.52115e+04 -1.23906e+05 3.08062e+04 -9.30995e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 -3.14849e+01 2.00791e-04 DD step 139534999 load imb.: force 24.5% Step Time Lambda 139535000 2790700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19944e+03 1.17699e+04 2.15882e+01 6.54370e+01 -8.92571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39400e+04 -1.52263e+04 -1.23367e+05 3.11291e+04 -9.22380e+04 Temperature Pressure (bar) Constr. rmsd 3.04882e+02 -3.62316e+01 2.12554e-04 DD step 139539999 load imb.: force 25.7% Step Time Lambda 139540000 2790800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89398e+03 1.19416e+04 1.74256e+01 9.13341e+01 -8.87285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35289e+04 -1.48750e+04 -1.22188e+05 3.05656e+04 -9.16224e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 -5.74502e+01 1.99105e-04 DD step 139544999 load imb.: force 25.2% Step Time Lambda 139545000 2790900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07370e+03 1.18400e+04 2.10964e+01 5.66972e+01 -8.91095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34737e+04 -1.49935e+04 -1.22585e+05 3.10067e+04 -9.15785e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 -2.39661e+01 1.98732e-04 DD step 139549999 load imb.: force 22.9% Step Time Lambda 139550000 2791000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95465e+03 1.19862e+04 2.79753e+01 5.79765e+01 -8.92056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44073e+04 -1.49376e+04 -1.23524e+05 3.11354e+04 -9.23884e+04 Temperature Pressure (bar) Constr. rmsd 3.04943e+02 4.73656e+00 1.94397e-04 DD step 139554999 load imb.: force 21.5% Step Time Lambda 139555000 2791100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02066e+03 1.17845e+04 7.43616e+00 3.65167e+01 -8.90817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38647e+04 -1.50969e+04 -1.23194e+05 3.10989e+04 -9.20953e+04 Temperature Pressure (bar) Constr. rmsd 3.04586e+02 -7.59256e+01 2.07250e-04 DD step 139559999 load imb.: force 22.5% Step Time Lambda 139560000 2791200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13408e+03 1.22326e+04 1.49947e+01 6.43752e+01 -8.86235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43387e+04 -1.52807e+04 -1.22797e+05 3.03324e+04 -9.24645e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 4.96410e+01 1.91823e-04 DD step 139564999 load imb.: force 24.9% Step Time Lambda 139565000 2791300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09172e+03 1.20172e+04 2.57258e+01 5.87789e+01 -8.92475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40072e+04 -1.50236e+04 -1.23085e+05 3.07243e+04 -9.23604e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 1.54266e+01 2.07588e-04 DD step 139569999 load imb.: force 20.9% Step Time Lambda 139570000 2791400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04473e+03 1.21139e+04 1.51034e+01 4.56877e+01 -8.98913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43949e+04 -1.50809e+04 -1.24148e+05 3.02090e+04 -9.39385e+04 Temperature Pressure (bar) Constr. rmsd 2.95871e+02 -4.85605e+00 2.00571e-04 DD step 139574999 load imb.: force 23.4% Step Time Lambda 139575000 2791500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11779e+03 1.19511e+04 1.44905e+01 6.73247e+01 -8.94397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40085e+04 -1.50634e+04 -1.23361e+05 3.12648e+04 -9.20960e+04 Temperature Pressure (bar) Constr. rmsd 3.06211e+02 4.60577e+00 2.09986e-04 DD step 139579999 load imb.: force 19.9% Step Time Lambda 139580000 2791600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98239e+03 1.17896e+04 2.78911e+01 5.07772e+01 -8.90820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39495e+04 -1.49512e+04 -1.23132e+05 3.06482e+04 -9.24837e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 5.28746e+01 2.02455e-04 DD step 139584999 load imb.: force 26.3% Step Time Lambda 139585000 2791700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33200e+03 1.18847e+04 1.17793e+01 4.72243e+01 -8.91207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33250e+04 -1.49218e+04 -1.22092e+05 3.04186e+04 -9.16731e+04 Temperature Pressure (bar) Constr. rmsd 2.97923e+02 3.36862e+01 2.01306e-04 DD step 139589999 load imb.: force 22.8% Step Time Lambda 139590000 2791800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08904e+03 1.17099e+04 2.92808e+01 6.19820e+01 -8.89619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34437e+04 -1.49433e+04 -1.22459e+05 3.02315e+04 -9.22273e+04 Temperature Pressure (bar) Constr. rmsd 2.96090e+02 -8.91277e+00 2.05796e-04 DD step 139594999 load imb.: force 22.9% Step Time Lambda 139595000 2791900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08398e+03 1.18963e+04 1.56769e+01 5.46653e+01 -8.94694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38426e+04 -1.49867e+04 -1.23248e+05 3.12198e+04 -9.20283e+04 Temperature Pressure (bar) Constr. rmsd 3.05770e+02 -3.97738e+01 1.87849e-04 DD step 139599999 load imb.: force 25.7% Step Time Lambda 139600000 2792000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92601e+03 1.19354e+04 1.09067e+01 5.11583e+01 -8.90933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38156e+04 -1.50389e+04 -1.23024e+05 3.07481e+04 -9.22762e+04 Temperature Pressure (bar) Constr. rmsd 3.01150e+02 -4.81513e+01 2.07415e-04 DD step 139604999 load imb.: force 26.8% Step Time Lambda 139605000 2792100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17644e+03 1.18461e+04 1.38198e+01 5.10073e+01 -8.90265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41637e+04 -1.51180e+04 -1.23221e+05 3.00866e+04 -9.31342e+04 Temperature Pressure (bar) Constr. rmsd 2.94672e+02 1.09527e+01 1.90950e-04 DD step 139609999 load imb.: force 20.6% Step Time Lambda 139610000 2792200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05747e+03 1.18813e+04 3.32976e+01 4.89182e+01 -8.94413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38016e+04 -1.49708e+04 -1.23193e+05 3.05020e+04 -9.26906e+04 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 -8.41768e+01 1.92085e-04 DD step 139614999 load imb.: force 20.2% Step Time Lambda 139615000 2792300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11789e+03 1.18163e+04 1.90975e+01 6.36564e+01 -8.88894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46521e+04 -1.50978e+04 -1.23622e+05 3.06501e+04 -9.29723e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 5.43723e+01 1.94343e-04 DD step 139619999 load imb.: force 24.6% Step Time Lambda 139620000 2792400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17737e+03 1.18666e+04 1.20448e+01 6.10555e+01 -8.94587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38428e+04 -1.50391e+04 -1.23224e+05 3.07090e+04 -9.25146e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 -5.41657e+01 2.00149e-04 DD step 139624999 load imb.: force 21.3% Step Time Lambda 139625000 2792500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18932e+03 1.20627e+04 1.67006e+01 4.95383e+01 -8.94636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38509e+04 -1.52058e+04 -1.23202e+05 3.05260e+04 -9.26761e+04 Temperature Pressure (bar) Constr. rmsd 2.98975e+02 4.00074e+01 2.00381e-04 DD step 139629999 load imb.: force 24.6% Step Time Lambda 139630000 2792600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05922e+03 1.18962e+04 1.92258e+01 5.70730e+01 -8.89875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44054e+04 -1.50618e+04 -1.23423e+05 3.05481e+04 -9.28751e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 4.40232e+01 1.92160e-04 DD step 139634999 load imb.: force 25.3% Step Time Lambda 139635000 2792700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91987e+03 1.18678e+04 1.84779e+01 4.34819e+01 -8.89925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.48862e+04 -1.23109e+05 3.07920e+04 -9.23170e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 1.02526e+02 2.08310e-04 DD step 139639999 load imb.: force 25.5% Step Time Lambda 139640000 2792800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98515e+03 1.19897e+04 1.38763e+01 4.25526e+01 -8.89326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40879e+04 -1.50634e+04 -1.23053e+05 3.06662e+04 -9.23864e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 -6.47600e+01 2.05831e-04 DD step 139644999 load imb.: force 22.9% Step Time Lambda 139645000 2792900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16259e+03 1.19689e+04 1.52627e+01 4.94572e+01 -8.99577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.52248e+04 -1.23913e+05 3.08351e+04 -9.30783e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 5.87144e+01 2.00055e-04 DD step 139649999 load imb.: force 22.5% Step Time Lambda 139650000 2793000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00810e+03 1.20139e+04 8.75548e+00 5.07897e+01 -8.94568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38484e+04 -1.50078e+04 -1.23231e+05 3.03449e+04 -9.28866e+04 Temperature Pressure (bar) Constr. rmsd 2.97201e+02 -4.92831e+01 1.93068e-04 DD step 139654999 load imb.: force 20.8% Step Time Lambda 139655000 2793100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03179e+03 1.16638e+04 2.73417e+01 5.38385e+01 -8.92513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40693e+04 -1.49954e+04 -1.23539e+05 3.05599e+04 -9.29794e+04 Temperature Pressure (bar) Constr. rmsd 2.99307e+02 -3.41022e+01 2.01082e-04 DD step 139659999 load imb.: force 21.7% Step Time Lambda 139660000 2793200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90909e+03 1.18574e+04 1.85724e+01 5.95834e+01 -8.95320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42501e+04 -1.48447e+04 -1.23782e+05 3.07423e+04 -9.30399e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 5.65960e+01 2.00689e-04 DD step 139664999 load imb.: force 22.3% Step Time Lambda 139665000 2793300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85164e+03 1.19209e+04 1.15470e+01 5.45918e+01 -8.95749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45352e+04 -1.50436e+04 -1.24315e+05 3.05922e+04 -9.37228e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 4.17638e+01 2.00526e-04 DD step 139669999 load imb.: force 21.7% Step Time Lambda 139670000 2793400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97226e+03 1.21996e+04 1.27612e+01 5.26785e+01 -8.97002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43416e+04 -1.51016e+04 -1.23906e+05 3.05205e+04 -9.33857e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 -5.09413e+01 1.96749e-04 DD step 139674999 load imb.: force 20.6% Step Time Lambda 139675000 2793500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03025e+03 1.19566e+04 1.09908e+01 4.43439e+01 -8.91836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41706e+04 -1.51544e+04 -1.23466e+05 3.07935e+04 -9.26729e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 2.85956e+01 1.91717e-04 DD step 139679999 load imb.: force 21.3% Step Time Lambda 139680000 2793600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03931e+03 1.19618e+04 1.92459e+01 8.38074e+01 -8.90784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44983e+04 -1.51557e+04 -1.23628e+05 3.06073e+04 -9.30209e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 3.50482e+00 2.11316e-04 DD step 139684999 load imb.: force 24.0% Step Time Lambda 139685000 2793700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08031e+03 1.20619e+04 3.39978e+01 5.47215e+01 -8.91139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48882e+04 -1.51578e+04 -1.23929e+05 3.12978e+04 -9.26312e+04 Temperature Pressure (bar) Constr. rmsd 3.06534e+02 7.45467e+01 2.14655e-04 DD step 139689999 load imb.: force 20.6% Step Time Lambda 139690000 2793800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17036e+03 1.19314e+04 1.57144e+01 5.69670e+01 -8.96372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37814e+04 -1.50100e+04 -1.23254e+05 3.04825e+04 -9.27717e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 6.10462e+01 1.96493e-04 DD step 139694999 load imb.: force 26.0% Step Time Lambda 139695000 2793900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08287e+03 1.17351e+04 2.05420e+01 6.46627e+01 -8.91069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37498e+04 -1.49470e+04 -1.22900e+05 3.05775e+04 -9.23230e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -1.15987e+01 2.04849e-04 DD step 139699999 load imb.: force 23.7% Step Time Lambda 139700000 2794000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05411e+03 1.18112e+04 2.65362e+01 7.09187e+01 -8.91267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39030e+04 -1.50045e+04 -1.23071e+05 3.04898e+04 -9.25816e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 -6.30029e+01 1.92644e-04 DD step 139704999 load imb.: force 23.7% Step Time Lambda 139705000 2794100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18462e+03 1.16746e+04 2.30363e+01 6.77640e+01 -8.99295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33565e+04 -1.49679e+04 -1.23304e+05 3.07363e+04 -9.25676e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 -1.55998e+01 1.96839e-04 DD step 139709999 load imb.: force 21.3% Step Time Lambda 139710000 2794200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98820e+03 1.21373e+04 1.65077e+01 5.44084e+01 -8.91450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39792e+04 -1.49903e+04 -1.22918e+05 3.02930e+04 -9.26250e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 -1.83654e+01 1.97349e-04 DD step 139714999 load imb.: force 23.6% Step Time Lambda 139715000 2794300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10446e+03 1.18205e+04 2.89785e+01 5.96267e+01 -8.93303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39183e+04 -1.50167e+04 -1.23252e+05 3.03907e+04 -9.28611e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 1.59320e+01 1.87345e-04 DD step 139719999 load imb.: force 22.3% Step Time Lambda 139720000 2794400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05425e+03 1.16858e+04 1.51861e+01 6.01774e+01 -8.93649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40887e+04 -1.50358e+04 -1.23674e+05 3.05527e+04 -9.31214e+04 Temperature Pressure (bar) Constr. rmsd 2.99236e+02 4.26984e+01 1.85379e-04 DD step 139724999 load imb.: force 25.0% Step Time Lambda 139725000 2794500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12157e+03 1.18878e+04 3.21047e+01 5.51216e+01 -8.93325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41716e+04 -1.50087e+04 -1.23416e+05 3.09981e+04 -9.24181e+04 Temperature Pressure (bar) Constr. rmsd 3.03599e+02 2.43125e+01 1.97975e-04 DD step 139729999 load imb.: force 24.2% Step Time Lambda 139730000 2794600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90819e+03 1.16787e+04 1.42035e+01 4.53182e+01 -8.90554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35856e+04 -1.49441e+04 -1.22939e+05 3.09888e+04 -9.19499e+04 Temperature Pressure (bar) Constr. rmsd 3.03507e+02 3.33796e+01 2.01422e-04 DD step 139734999 load imb.: force 21.2% Step Time Lambda 139735000 2794700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98462e+03 1.22349e+04 1.72924e+01 4.90486e+01 -8.88849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46674e+04 -1.51364e+04 -1.23403e+05 3.01060e+04 -9.32968e+04 Temperature Pressure (bar) Constr. rmsd 2.94861e+02 1.43261e+01 1.96666e-04 DD step 139739999 load imb.: force 21.7% Step Time Lambda 139740000 2794800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99116e+03 1.21178e+04 2.50314e+01 5.20589e+01 -8.92739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41202e+04 -1.51238e+04 -1.23332e+05 3.03571e+04 -9.29747e+04 Temperature Pressure (bar) Constr. rmsd 2.97321e+02 -1.45043e+00 1.87455e-04 DD step 139744999 load imb.: force 23.0% Step Time Lambda 139745000 2794900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14102e+03 1.18123e+04 1.75994e+01 7.53562e+01 -8.89362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38931e+04 -1.49474e+04 -1.22730e+05 3.10447e+04 -9.16857e+04 Temperature Pressure (bar) Constr. rmsd 3.04055e+02 1.94583e+01 1.96131e-04 DD step 139749999 load imb.: force 24.1% Step Time Lambda 139750000 2795000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82020e+03 1.20332e+04 2.16016e+01 4.37808e+01 -8.94540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45529e+04 -1.51213e+04 -1.24209e+05 3.09780e+04 -9.32314e+04 Temperature Pressure (bar) Constr. rmsd 3.03402e+02 9.55888e+01 2.01465e-04 DD step 139754999 load imb.: force 27.2% Step Time Lambda 139755000 2795100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16335e+03 1.17992e+04 1.00649e+01 4.60583e+01 -8.94831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34672e+04 -1.49842e+04 -1.22916e+05 3.08315e+04 -9.20843e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 -2.29631e+01 2.05501e-04 DD step 139759999 load imb.: force 27.5% Step Time Lambda 139760000 2795200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11234e+03 1.18765e+04 2.23565e+01 4.86478e+01 -8.93320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36530e+04 -1.51806e+04 -1.23106e+05 3.02294e+04 -9.28763e+04 Temperature Pressure (bar) Constr. rmsd 2.96070e+02 -4.37872e+01 2.00122e-04 DD step 139764999 load imb.: force 22.0% Step Time Lambda 139765000 2795300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16479e+03 1.18913e+04 2.27957e+01 4.93829e+01 -8.85317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39905e+04 -1.48997e+04 -1.22294e+05 3.06636e+04 -9.16300e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 1.33965e+02 1.98189e-04 DD step 139769999 load imb.: force 21.4% Step Time Lambda 139770000 2795400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98827e+03 1.17069e+04 3.03292e+01 4.26220e+01 -8.96369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34214e+04 -1.48827e+04 -1.23173e+05 3.07069e+04 -9.24660e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 -1.08788e+01 1.99997e-04 DD step 139774999 load imb.: force 22.9% Step Time Lambda 139775000 2795500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06295e+03 1.19642e+04 8.72345e+00 5.58002e+01 -8.97482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42058e+04 -1.50912e+04 -1.23954e+05 3.04998e+04 -9.34538e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 1.75051e+01 2.17669e-04 DD step 139779999 load imb.: force 21.0% Step Time Lambda 139780000 2795600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91723e+03 1.20972e+04 1.76493e+01 6.24737e+01 -8.90375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42023e+04 -1.50097e+04 -1.23155e+05 3.07606e+04 -9.23945e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 5.91915e+00 1.89432e-04 DD step 139784999 load imb.: force 24.7% Step Time Lambda 139785000 2795700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13541e+03 1.18714e+04 1.90715e+01 5.48379e+01 -8.88189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36794e+04 -1.50321e+04 -1.22450e+05 3.04418e+04 -9.20079e+04 Temperature Pressure (bar) Constr. rmsd 2.98150e+02 -9.00186e+01 1.88246e-04 DD step 139789999 load imb.: force 24.1% Step Time Lambda 139790000 2795800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05657e+03 1.19662e+04 2.07873e+01 6.46698e+01 -8.96165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39012e+04 -1.49524e+04 -1.23362e+05 2.98008e+04 -9.35610e+04 Temperature Pressure (bar) Constr. rmsd 2.91872e+02 -1.61728e+01 1.88882e-04 DD step 139794999 load imb.: force 20.7% Step Time Lambda 139795000 2795900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02854e+03 1.21640e+04 1.12458e+01 5.18638e+01 -8.91107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46907e+04 -1.51916e+04 -1.23737e+05 3.06784e+04 -9.30590e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 3.57962e+01 1.89871e-04 DD step 139799999 load imb.: force 23.8% Step Time Lambda 139800000 2796000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98515e+03 1.19384e+04 8.00611e+00 5.16237e+01 -8.89410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42739e+04 -1.49844e+04 -1.23216e+05 3.04818e+04 -9.27344e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 1.21928e+01 1.88855e-04 DD step 139804999 load imb.: force 23.7% Step Time Lambda 139805000 2796100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06898e+03 1.19442e+04 1.36978e+01 6.16325e+01 -8.96177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42407e+04 -1.48922e+04 -1.23662e+05 3.02914e+04 -9.33707e+04 Temperature Pressure (bar) Constr. rmsd 2.96677e+02 -1.40944e+01 1.94760e-04 DD step 139809999 load imb.: force 22.3% Step Time Lambda 139810000 2796200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13913e+03 1.20039e+04 2.76923e+01 4.57100e+01 -8.92692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46979e+04 -1.51566e+04 -1.23907e+05 3.04826e+04 -9.34247e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 -5.08372e+01 1.84675e-04 DD step 139814999 load imb.: force 21.9% Step Time Lambda 139815000 2796300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89520e+03 1.19588e+04 9.65887e+00 7.69673e+01 -8.93788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46779e+04 -1.49784e+04 -1.24094e+05 3.08329e+04 -9.32615e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 3.35093e+01 1.95518e-04 DD step 139819999 load imb.: force 23.5% Step Time Lambda 139820000 2796400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05764e+03 1.18196e+04 1.91203e+01 4.41323e+01 -8.90405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35688e+04 -1.49967e+04 -1.22666e+05 3.08516e+04 -9.18140e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 4.97921e+01 2.04113e-04 DD step 139824999 load imb.: force 22.9% Step Time Lambda 139825000 2796500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08171e+03 1.18652e+04 1.38730e+01 6.65828e+01 -8.89366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42440e+04 -1.50788e+04 -1.23232e+05 3.09371e+04 -9.22950e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 5.86337e+01 1.98876e-04 DD step 139829999 load imb.: force 22.0% Step Time Lambda 139830000 2796600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30397e+03 1.17728e+04 1.26451e+01 8.76069e+01 -8.94518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41943e+04 -1.51229e+04 -1.23592e+05 3.04806e+04 -9.31114e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 8.85290e+00 1.89331e-04 DD step 139834999 load imb.: force 25.6% Step Time Lambda 139835000 2796700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29362e+03 1.19206e+04 6.32044e+00 7.80391e+01 -8.90856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36508e+04 -1.50498e+04 -1.22488e+05 3.05774e+04 -9.19103e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 -3.74461e+01 1.88689e-04 DD step 139839999 load imb.: force 27.2% Step Time Lambda 139840000 2796800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97632e+03 1.17817e+04 2.77469e+01 4.93272e+01 -8.92990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37022e+04 -1.49431e+04 -1.23109e+05 3.06673e+04 -9.24420e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 7.61437e+01 1.92854e-04 DD step 139844999 load imb.: force 23.3% Step Time Lambda 139845000 2796900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09675e+03 1.21056e+04 1.92827e+01 3.89296e+01 -8.94402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42644e+04 -1.50221e+04 -1.23466e+05 3.04710e+04 -9.29951e+04 Temperature Pressure (bar) Constr. rmsd 2.98437e+02 4.39050e+00 1.92622e-04 DD step 139849999 load imb.: force 23.4% Step Time Lambda 139850000 2797000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85283e+03 1.22723e+04 1.22564e+01 6.56511e+01 -8.89554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37831e+04 -1.50864e+04 -1.22622e+05 3.01905e+04 -9.24314e+04 Temperature Pressure (bar) Constr. rmsd 2.95689e+02 2.63795e+00 2.02035e-04 DD step 139854999 load imb.: force 29.0% Step Time Lambda 139855000 2797100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08515e+03 1.21503e+04 7.20084e+00 5.40529e+01 -8.89725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39703e+04 -1.50761e+04 -1.22722e+05 3.07057e+04 -9.20165e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 -3.27761e+01 2.05232e-04 DD step 139859999 load imb.: force 25.1% Step Time Lambda 139860000 2797200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11137e+03 1.19923e+04 1.34886e+01 5.64224e+01 -8.99212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35053e+04 -1.50293e+04 -1.23282e+05 3.05775e+04 -9.27048e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 2.07414e+01 2.02382e-04 Writing checkpoint, step 139861235 at Sun Apr 5 05:39:02 2015 DD step 139864999 load imb.: force 23.3% Step Time Lambda 139865000 2797300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10387e+03 1.18066e+04 1.81630e+01 4.87731e+01 -8.90878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37595e+04 -1.50401e+04 -1.22910e+05 3.05934e+04 -9.23166e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 2.25846e+01 2.05734e-04 DD step 139869999 load imb.: force 22.1% Step Time Lambda 139870000 2797400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25814e+03 1.19599e+04 2.97921e+01 7.46498e+01 -8.94027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.50822e+04 -1.23240e+05 3.09847e+04 -9.22555e+04 Temperature Pressure (bar) Constr. rmsd 3.03468e+02 1.97167e+01 2.01210e-04 DD step 139874999 load imb.: force 21.1% Step Time Lambda 139875000 2797500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77875e+03 1.17970e+04 1.23081e+01 7.64530e+01 -8.91966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41000e+04 -1.49276e+04 -1.23560e+05 3.03540e+04 -9.32057e+04 Temperature Pressure (bar) Constr. rmsd 2.97291e+02 -3.08660e+01 1.92700e-04 DD step 139879999 load imb.: force 25.2% Step Time Lambda 139880000 2797600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95595e+03 1.19654e+04 2.13828e+01 7.16140e+01 -8.92171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40386e+04 -1.50277e+04 -1.23269e+05 3.05350e+04 -9.27342e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 5.77503e+01 1.97289e-04 DD step 139884999 load imb.: force 22.3% Step Time Lambda 139885000 2797700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08152e+03 1.19175e+04 1.96871e+01 1.00242e+02 -8.91277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35861e+04 -1.49964e+04 -1.22591e+05 3.06498e+04 -9.19415e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 1.57357e+01 1.88708e-04 DD step 139889999 load imb.: force 23.9% Step Time Lambda 139890000 2797800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16074e+03 1.18931e+04 2.56123e+01 3.67258e+01 -8.93881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34055e+04 -1.48864e+04 -1.22564e+05 3.00620e+04 -9.25018e+04 Temperature Pressure (bar) Constr. rmsd 2.94431e+02 -1.12247e+01 1.97661e-04 DD step 139894999 load imb.: force 24.9% Step Time Lambda 139895000 2797900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11880e+03 1.18850e+04 1.87002e+01 5.10898e+01 -8.97258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39859e+04 -1.49627e+04 -1.23601e+05 3.10020e+04 -9.25988e+04 Temperature Pressure (bar) Constr. rmsd 3.03637e+02 2.31610e+01 2.00392e-04 DD step 139899999 load imb.: force 23.3% Step Time Lambda 139900000 2798000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87269e+03 1.19882e+04 2.14931e+01 6.14351e+01 -8.92358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36552e+04 -1.50112e+04 -1.22958e+05 3.09751e+04 -9.19833e+04 Temperature Pressure (bar) Constr. rmsd 3.03373e+02 9.33034e+01 2.02046e-04 DD step 139904999 load imb.: force 24.6% Step Time Lambda 139905000 2798100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26372e+03 1.19146e+04 8.70943e+00 5.64846e+01 -8.90341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39939e+04 -1.50988e+04 -1.22883e+05 3.07467e+04 -9.21365e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 -5.33220e+01 1.90923e-04 DD step 139909999 load imb.: force 20.0% Step Time Lambda 139910000 2798200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11877e+03 1.18808e+04 1.91581e+01 5.05571e+01 -8.91355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42324e+04 -1.48539e+04 -1.23153e+05 3.04771e+04 -9.26755e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 5.05461e+01 2.15458e-04 DD step 139914999 load imb.: force 24.5% Step Time Lambda 139915000 2798300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00177e+03 1.17037e+04 2.06684e+01 4.07293e+01 -8.92606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35536e+04 -1.50141e+04 -1.23061e+05 3.06069e+04 -9.24545e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 -2.31631e+01 1.97870e-04 DD step 139919999 load imb.: force 22.7% Step Time Lambda 139920000 2798400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11578e+03 1.19874e+04 1.77800e+01 5.48705e+01 -8.94589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45575e+04 -1.50664e+04 -1.23907e+05 3.06613e+04 -9.32457e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 5.64380e+01 1.87598e-04 DD step 139924999 load imb.: force 21.7% Step Time Lambda 139925000 2798500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04762e+03 1.19681e+04 1.94921e+01 6.22156e+01 -8.94214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.50842e+04 -1.23711e+05 3.05355e+04 -9.31751e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 7.86521e+01 1.94759e-04 DD step 139929999 load imb.: force 24.2% Step Time Lambda 139930000 2798600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83000e+03 1.19536e+04 2.27993e+01 4.26144e+01 -8.95006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42731e+04 -1.49606e+04 -1.23885e+05 3.05921e+04 -9.32933e+04 Temperature Pressure (bar) Constr. rmsd 2.99622e+02 -1.83201e+02 1.89810e-04 DD step 139934999 load imb.: force 21.4% Step Time Lambda 139935000 2798700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10253e+03 1.17440e+04 1.78473e+01 6.04466e+01 -8.94405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39821e+04 -1.49954e+04 -1.23493e+05 3.08252e+04 -9.26681e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 5.42082e+01 1.93807e-04 DD step 139939999 load imb.: force 23.9% Step Time Lambda 139940000 2798800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20083e+03 1.18213e+04 2.06834e+01 6.88833e+01 -8.93471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41222e+04 -1.50966e+04 -1.23454e+05 3.06669e+04 -9.27873e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 7.17952e+01 1.94855e-04 DD step 139944999 load imb.: force 24.1% Step Time Lambda 139945000 2798900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14273e+03 1.19273e+04 2.06126e+01 5.62276e+01 -8.90347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41175e+04 -1.50330e+04 -1.23038e+05 3.06552e+04 -9.23830e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 1.78149e+01 2.01488e-04 DD step 139949999 load imb.: force 23.2% Step Time Lambda 139950000 2799000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25289e+03 1.18017e+04 3.17441e+01 5.79495e+01 -8.92415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43895e+04 -1.51768e+04 -1.23663e+05 3.07731e+04 -9.28904e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 4.71554e+01 1.99098e-04 DD step 139954999 load imb.: force 21.7% Step Time Lambda 139955000 2799100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07701e+03 1.19063e+04 1.70272e+01 4.66129e+01 -8.87637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40513e+04 -1.51040e+04 -1.22872e+05 3.08338e+04 -9.20383e+04 Temperature Pressure (bar) Constr. rmsd 3.01989e+02 3.08018e+01 1.92812e-04 DD step 139959999 load imb.: force 21.5% Step Time Lambda 139960000 2799200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04346e+03 1.18370e+04 2.07758e+01 4.38611e+01 -8.88672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39417e+04 -1.50269e+04 -1.22891e+05 3.05587e+04 -9.23320e+04 Temperature Pressure (bar) Constr. rmsd 2.99295e+02 -4.51148e+01 1.87720e-04 DD step 139964999 load imb.: force 25.5% Step Time Lambda 139965000 2799300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04669e+03 1.19211e+04 1.83656e+01 6.47431e+01 -8.84906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39915e+04 -1.49720e+04 -1.22403e+05 3.06358e+04 -9.17674e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 -9.63787e+01 1.90953e-04 DD step 139969999 load imb.: force 23.2% Step Time Lambda 139970000 2799400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97211e+03 1.19194e+04 1.22922e+01 6.55130e+01 -8.97073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37262e+04 -1.49881e+04 -1.23452e+05 3.04959e+04 -9.29564e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 7.18680e+01 1.89192e-04 DD step 139974999 load imb.: force 20.8% Step Time Lambda 139975000 2799500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00669e+03 1.21122e+04 9.13351e+00 7.49110e+01 -8.91914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42919e+04 -1.49926e+04 -1.23273e+05 3.10177e+04 -9.22552e+04 Temperature Pressure (bar) Constr. rmsd 3.03791e+02 1.11127e+02 2.00842e-04 DD step 139979999 load imb.: force 18.4% Step Time Lambda 139980000 2799600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09375e+03 1.19825e+04 1.76405e+01 7.99796e+01 -8.90942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38892e+04 -1.50320e+04 -1.22841e+05 3.06684e+04 -9.21730e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 2.03314e+01 1.92342e-04 DD step 139984999 load imb.: force 23.8% Step Time Lambda 139985000 2799700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00330e+03 1.19655e+04 3.82021e+01 6.19267e+01 -8.95651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41293e+04 -1.51488e+04 -1.23774e+05 3.05441e+04 -9.32303e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 -2.88584e+01 1.89295e-04 DD step 139989999 load imb.: force 22.4% Step Time Lambda 139990000 2799800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96094e+03 1.19185e+04 1.47821e+01 7.66508e+01 -8.92267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42532e+04 -1.49186e+04 -1.23428e+05 3.02268e+04 -9.32008e+04 Temperature Pressure (bar) Constr. rmsd 2.96044e+02 7.20988e+01 1.99163e-04 DD step 139994999 load imb.: force 22.2% Step Time Lambda 139995000 2799900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11524e+03 1.18268e+04 1.57134e+01 5.35151e+01 -8.88421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38083e+04 -1.50760e+04 -1.22715e+05 3.07329e+04 -9.19823e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 -6.54904e+01 1.93975e-04 DD step 139999999 load imb.: force 23.3% Step Time Lambda 140000000 2800000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01538e+03 1.19548e+04 2.15997e+01 5.55102e+01 -8.96575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41214e+04 -1.51187e+04 -1.23850e+05 3.09895e+04 -9.28608e+04 Temperature Pressure (bar) Constr. rmsd 3.03515e+02 -4.03545e+01 2.02339e-04 DD step 140004999 load imb.: force 24.2% Step Time Lambda 140005000 2800100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04151e+03 1.18805e+04 6.75080e+00 6.30346e+01 -8.93753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46271e+04 -1.51365e+04 -1.24147e+05 3.05860e+04 -9.35612e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 1.05977e+02 1.95294e-04 DD step 140009999 load imb.: force 23.9% Step Time Lambda 140010000 2800200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15770e+03 1.19965e+04 2.18939e+01 7.03136e+01 -8.94740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39520e+04 -1.51383e+04 -1.23318e+05 3.07181e+04 -9.25998e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 -1.77723e+00 1.93675e-04 DD step 140014999 load imb.: force 28.1% Step Time Lambda 140015000 2800300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10511e+03 1.18740e+04 1.35041e+01 6.72892e+01 -8.92584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42542e+04 -1.49957e+04 -1.23448e+05 3.04556e+04 -9.29927e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 2.81761e+01 2.01957e-04 DD step 140019999 load imb.: force 26.2% Step Time Lambda 140020000 2800400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00605e+03 1.17994e+04 4.83809e+00 8.65181e+01 -8.98455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38648e+04 -1.49667e+04 -1.23780e+05 3.03843e+04 -9.33959e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 1.76680e+01 1.97789e-04 DD step 140024999 load imb.: force 21.4% Step Time Lambda 140025000 2800500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86059e+03 1.20777e+04 1.33415e+01 6.83187e+01 -8.89267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36198e+04 -1.51725e+04 -1.22699e+05 3.03491e+04 -9.23500e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 1.28574e+01 1.87927e-04 DD step 140029999 load imb.: force 19.7% Step Time Lambda 140030000 2800600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07356e+03 1.18401e+04 2.12564e+01 5.93899e+01 -8.93090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40839e+04 -1.50941e+04 -1.23493e+05 3.06447e+04 -9.28481e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -5.09893e+01 1.88326e-04 DD step 140034999 load imb.: force 24.5% Step Time Lambda 140035000 2800700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90970e+03 1.18883e+04 2.59955e+01 8.71463e+01 -8.88704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36789e+04 -1.49569e+04 -1.22595e+05 3.10283e+04 -9.15667e+04 Temperature Pressure (bar) Constr. rmsd 3.03895e+02 3.19058e+01 1.99412e-04 DD step 140039999 load imb.: force 26.2% Step Time Lambda 140040000 2800800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12806e+03 1.17426e+04 1.38251e+01 6.78541e+01 -8.94880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36773e+04 -1.50247e+04 -1.23238e+05 3.03723e+04 -9.28653e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 -7.44005e+01 1.87378e-04 DD step 140044999 load imb.: force 22.6% Step Time Lambda 140045000 2800900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12736e+03 1.20311e+04 2.17626e+01 4.31808e+01 -8.96002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37962e+04 -1.50751e+04 -1.23248e+05 3.02601e+04 -9.29879e+04 Temperature Pressure (bar) Constr. rmsd 2.96371e+02 7.38688e+01 1.89655e-04 DD step 140049999 load imb.: force 25.6% Step Time Lambda 140050000 2801000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08206e+03 1.16812e+04 2.39176e+01 5.09758e+01 -8.94598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39622e+04 -1.50595e+04 -1.23643e+05 3.11250e+04 -9.25183e+04 Temperature Pressure (bar) Constr. rmsd 3.04842e+02 3.79219e+01 1.97867e-04 DD step 140054999 load imb.: force 24.3% Step Time Lambda 140055000 2801100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02825e+03 1.18710e+04 1.43515e+01 4.54708e+01 -8.89213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38940e+04 -1.49588e+04 -1.22815e+05 3.03910e+04 -9.24241e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 7.24191e+00 1.99020e-04 DD step 140059999 load imb.: force 23.9% Step Time Lambda 140060000 2801200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14986e+03 1.19283e+04 2.36235e+01 5.81289e+01 -8.96228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37715e+04 -1.50097e+04 -1.23244e+05 3.05459e+04 -9.26981e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 2.28565e+01 1.92353e-04 DD step 140064999 load imb.: force 25.7% Step Time Lambda 140065000 2801300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01288e+03 1.17883e+04 2.30982e+01 5.08395e+01 -8.91729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40154e+04 -1.49589e+04 -1.23272e+05 3.05638e+04 -9.27084e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -4.47696e+01 1.96848e-04 DD step 140069999 load imb.: force 22.2% Step Time Lambda 140070000 2801400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99228e+03 1.20061e+04 1.58616e+01 6.17519e+01 -8.92983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40989e+04 -1.50519e+04 -1.23373e+05 3.10825e+04 -9.22904e+04 Temperature Pressure (bar) Constr. rmsd 3.04425e+02 6.41419e+01 2.12922e-04 DD step 140074999 load imb.: force 18.7% Step Time Lambda 140075000 2801500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27587e+03 1.19202e+04 1.18979e+01 3.94386e+01 -8.88310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34532e+04 -1.49511e+04 -1.21988e+05 3.06580e+04 -9.13299e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 7.84640e+00 1.92320e-04 DD step 140079999 load imb.: force 21.2% Step Time Lambda 140080000 2801600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83060e+03 1.19453e+04 1.54613e+01 5.97513e+01 -8.93380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36082e+04 -1.49580e+04 -1.23053e+05 3.06979e+04 -9.23552e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -5.33198e+01 1.96588e-04 DD step 140084999 load imb.: force 25.5% Step Time Lambda 140085000 2801700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84899e+03 1.15839e+04 1.53054e+01 5.21835e+01 -8.91241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33612e+04 -1.48342e+04 -1.22819e+05 3.08445e+04 -9.19746e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 -1.80217e+01 1.94340e-04 DD step 140089999 load imb.: force 24.4% Step Time Lambda 140090000 2801800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08951e+03 1.18824e+04 2.34006e+01 5.94891e+01 -8.94638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40202e+04 -1.50966e+04 -1.23526e+05 3.06686e+04 -9.28572e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -3.77691e+01 2.04332e-04 DD step 140094999 load imb.: force 24.1% Step Time Lambda 140095000 2801900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90510e+03 1.20046e+04 1.06412e+01 4.91579e+01 -8.91379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42735e+04 -1.49990e+04 -1.23441e+05 3.05716e+04 -9.28694e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 6.83302e+01 1.92743e-04 DD step 140099999 load imb.: force 23.2% Step Time Lambda 140100000 2802000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03470e+03 1.20673e+04 1.62461e+01 8.42030e+01 -8.95564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42564e+04 -1.51259e+04 -1.23736e+05 3.00312e+04 -9.37050e+04 Temperature Pressure (bar) Constr. rmsd 2.94129e+02 5.30415e+00 1.97591e-04 DD step 140104999 load imb.: force 27.9% Step Time Lambda 140105000 2802100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12257e+03 1.18516e+04 1.97053e+01 4.03181e+01 -8.95546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.51585e+04 -1.23710e+05 3.07181e+04 -9.29921e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 -2.43190e+01 1.91982e-04 DD step 140109999 load imb.: force 21.8% Step Time Lambda 140110000 2802200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32221e+03 1.17742e+04 1.32167e+01 7.80028e+01 -8.95185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40349e+04 -1.51550e+04 -1.23521e+05 3.03670e+04 -9.31538e+04 Temperature Pressure (bar) Constr. rmsd 2.97418e+02 5.45456e+00 1.94549e-04 DD step 140114999 load imb.: force 24.1% Step Time Lambda 140115000 2802300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12495e+03 1.18889e+04 9.15233e+00 7.60814e+01 -8.95363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38722e+04 -1.50584e+04 -1.23368e+05 3.03828e+04 -9.29850e+04 Temperature Pressure (bar) Constr. rmsd 2.97572e+02 -1.15332e+01 1.88489e-04 DD step 140119999 load imb.: force 22.7% Step Time Lambda 140120000 2802400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12279e+03 1.18091e+04 7.11976e+00 6.70319e+01 -8.93213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31666e+04 -1.49318e+04 -1.22414e+05 3.05707e+04 -9.18430e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 7.00764e+01 1.99271e-04 DD step 140124999 load imb.: force 23.5% Step Time Lambda 140125000 2802500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06158e+03 1.18138e+04 2.39255e+01 4.71564e+01 -8.87064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.50765e+04 -1.23396e+05 3.08281e+04 -9.25681e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 5.37984e+01 2.01181e-04 DD step 140129999 load imb.: force 22.5% Step Time Lambda 140130000 2802600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12626e+03 1.18608e+04 1.02808e+01 8.78266e+01 -8.91363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38799e+04 -1.49487e+04 -1.22880e+05 3.06190e+04 -9.22608e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 1.40412e+01 1.88505e-04 DD step 140134999 load imb.: force 25.4% Step Time Lambda 140135000 2802700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18766e+03 1.20331e+04 2.70009e+01 7.29857e+01 -8.91013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39160e+04 -1.51872e+04 -1.22884e+05 3.05447e+04 -9.23391e+04 Temperature Pressure (bar) Constr. rmsd 2.99158e+02 -1.08196e+02 1.90068e-04 DD step 140139999 load imb.: force 22.5% Step Time Lambda 140140000 2802800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91165e+03 1.20681e+04 1.66026e+01 5.15884e+01 -8.91849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46219e+04 -1.50487e+04 -1.23807e+05 3.07789e+04 -9.30286e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 1.34690e+01 2.10679e-04 DD step 140144999 load imb.: force 24.5% Step Time Lambda 140145000 2802900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97744e+03 1.17451e+04 1.71502e+01 5.72926e+01 -8.94087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35815e+04 -1.49027e+04 -1.23096e+05 3.10208e+04 -9.20751e+04 Temperature Pressure (bar) Constr. rmsd 3.03821e+02 -2.78457e+01 2.04022e-04 DD step 140149999 load imb.: force 23.7% Step Time Lambda 140150000 2803000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91389e+03 1.18347e+04 1.56249e+01 6.94777e+01 -8.86712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42920e+04 -1.50659e+04 -1.23195e+05 3.07666e+04 -9.24287e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 1.97904e+01 2.06530e-04 DD step 140154999 load imb.: force 21.7% Step Time Lambda 140155000 2803100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03479e+03 1.18506e+04 1.47864e+01 6.56500e+01 -8.85851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36350e+04 -1.49662e+04 -1.22220e+05 3.09809e+04 -9.12396e+04 Temperature Pressure (bar) Constr. rmsd 3.03430e+02 1.79705e+01 2.04043e-04 DD step 140159999 load imb.: force 22.3% Step Time Lambda 140160000 2803200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05550e+03 1.20614e+04 1.83337e+01 4.77057e+01 -8.94136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38770e+04 -1.51903e+04 -1.23298e+05 3.06931e+04 -9.26048e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -6.22457e+01 1.96771e-04 DD step 140164999 load imb.: force 19.9% Step Time Lambda 140165000 2803300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99072e+03 1.18950e+04 2.86582e+01 7.37888e+01 -8.93788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36641e+04 -1.50689e+04 -1.23124e+05 3.06143e+04 -9.25093e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 3.82994e+01 1.89193e-04 DD step 140169999 load imb.: force 21.3% Step Time Lambda 140170000 2803400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04951e+03 1.18297e+04 2.34056e+01 7.20934e+01 -8.90177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32459e+04 -1.49548e+04 -1.22244e+05 3.03882e+04 -9.18555e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 -8.63389e+01 1.96279e-04 DD step 140174999 load imb.: force 21.2% Step Time Lambda 140175000 2803500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13134e+03 1.18116e+04 1.72013e+01 7.06256e+01 -8.91571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37286e+04 -1.49495e+04 -1.22804e+05 2.98654e+04 -9.29391e+04 Temperature Pressure (bar) Constr. rmsd 2.92505e+02 -9.24041e+01 1.92102e-04 DD step 140179999 load imb.: force 22.0% Step Time Lambda 140180000 2803600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88620e+03 1.16910e+04 1.78775e+01 5.01892e+01 -8.92248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34475e+04 -1.48245e+04 -1.22852e+05 2.96413e+04 -9.32102e+04 Temperature Pressure (bar) Constr. rmsd 2.90310e+02 -4.40862e+00 1.85369e-04 DD step 140184999 load imb.: force 22.1% Step Time Lambda 140185000 2803700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95559e+03 1.20867e+04 1.24889e+01 5.35529e+01 -8.89546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40931e+04 -1.51619e+04 -1.23101e+05 3.04426e+04 -9.26588e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 -1.06835e+02 1.97448e-04 DD step 140189999 load imb.: force 24.7% Step Time Lambda 140190000 2803800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13458e+03 1.16101e+04 1.01845e+01 4.49892e+01 -8.97159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37625e+04 -1.50019e+04 -1.23681e+05 3.05873e+04 -9.30932e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -7.70704e+01 1.95007e-04 DD step 140194999 load imb.: force 23.7% Step Time Lambda 140195000 2803900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00565e+03 1.17302e+04 1.51841e+01 4.90192e+01 -8.94813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38259e+04 -1.49110e+04 -1.23418e+05 3.02923e+04 -9.31259e+04 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 5.85066e+01 1.97869e-04 DD step 140199999 load imb.: force 22.7% Step Time Lambda 140200000 2804000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92019e+03 1.18098e+04 1.63009e+01 6.11074e+01 -8.93137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32011e+04 -1.49513e+04 -1.22659e+05 3.02603e+04 -9.23984e+04 Temperature Pressure (bar) Constr. rmsd 2.96372e+02 -3.29766e+01 1.88057e-04 DD step 140204999 load imb.: force 23.6% Step Time Lambda 140205000 2804100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96321e+03 1.20214e+04 1.03705e+01 4.91227e+01 -8.91837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42907e+04 -1.50764e+04 -1.23507e+05 3.09127e+04 -9.25940e+04 Temperature Pressure (bar) Constr. rmsd 3.02762e+02 1.91675e+01 2.02676e-04 DD step 140209999 load imb.: force 27.1% Step Time Lambda 140210000 2804200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95281e+03 1.19726e+04 2.55068e+01 3.62119e+01 -8.96195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37487e+04 -1.49643e+04 -1.23345e+05 3.04920e+04 -9.28532e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 -4.75406e+01 1.87320e-04 DD step 140214999 load imb.: force 23.6% Step Time Lambda 140215000 2804300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24302e+03 1.19429e+04 2.49801e+01 5.58953e+01 -8.97029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39415e+04 -1.50695e+04 -1.23447e+05 3.07662e+04 -9.26808e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 -3.86350e+01 1.91332e-04 DD step 140219999 load imb.: force 22.2% Step Time Lambda 140220000 2804400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10624e+03 1.19175e+04 2.94248e+01 6.57070e+01 -8.89285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37374e+04 -1.49303e+04 -1.22477e+05 3.07244e+04 -9.17530e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 -3.20306e+01 1.90240e-04 DD step 140224999 load imb.: force 24.8% Step Time Lambda 140225000 2804500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11015e+03 1.17248e+04 1.43147e+01 5.97407e+01 -8.88666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33941e+04 -1.49073e+04 -1.22259e+05 3.02848e+04 -9.19742e+04 Temperature Pressure (bar) Constr. rmsd 2.96612e+02 -2.31123e+01 1.96915e-04 DD step 140229999 load imb.: force 23.5% Step Time Lambda 140230000 2804600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87450e+03 1.17445e+04 1.55786e+01 5.37037e+01 -8.95752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40717e+04 -1.48767e+04 -1.23835e+05 3.10863e+04 -9.27490e+04 Temperature Pressure (bar) Constr. rmsd 3.04463e+02 2.46746e+01 2.08991e-04 DD step 140234999 load imb.: force 24.6% Step Time Lambda 140235000 2804700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96352e+03 1.19068e+04 1.33334e+01 6.23354e+01 -8.94472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36821e+04 -1.49399e+04 -1.23123e+05 3.06092e+04 -9.25140e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 9.79537e+01 1.88566e-04 DD step 140239999 load imb.: force 26.7% Step Time Lambda 140240000 2804800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81852e+03 1.20085e+04 1.42487e+01 6.58604e+01 -8.85755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46351e+04 -1.50796e+04 -1.23383e+05 3.12627e+04 -9.21204e+04 Temperature Pressure (bar) Constr. rmsd 3.06190e+02 -1.14613e+02 1.96137e-04 DD step 140244999 load imb.: force 24.8% Step Time Lambda 140245000 2804900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96804e+03 1.19012e+04 1.15093e+01 5.25972e+01 -8.88779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39302e+04 -1.49804e+04 -1.22855e+05 3.08221e+04 -9.20331e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 2.66147e+01 2.07533e-04 DD step 140249999 load imb.: force 24.4% Step Time Lambda 140250000 2805000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03855e+03 1.19318e+04 7.19606e+00 7.96634e+01 -8.95882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39767e+04 -1.49740e+04 -1.23482e+05 3.11392e+04 -9.23425e+04 Temperature Pressure (bar) Constr. rmsd 3.04981e+02 1.15598e+02 1.96645e-04 DD step 140254999 load imb.: force 24.0% Step Time Lambda 140255000 2805100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95148e+03 1.20621e+04 1.82411e+01 8.64903e+01 -8.94312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39403e+04 -1.50975e+04 -1.23351e+05 3.07537e+04 -9.25970e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -5.01305e+01 1.89943e-04 DD step 140259999 load imb.: force 27.2% Step Time Lambda 140260000 2805200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08387e+03 1.18108e+04 1.35078e+01 4.90401e+01 -8.99547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35557e+04 -1.49859e+04 -1.23539e+05 3.09164e+04 -9.26227e+04 Temperature Pressure (bar) Constr. rmsd 3.02798e+02 -4.98719e+00 2.02868e-04 DD step 140264999 load imb.: force 21.9% Step Time Lambda 140265000 2805300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12666e+03 1.21025e+04 2.10418e+01 5.48959e+01 -8.97568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42376e+04 -1.52391e+04 -1.23928e+05 3.10562e+04 -9.28721e+04 Temperature Pressure (bar) Constr. rmsd 3.04168e+02 -3.99715e+00 1.97954e-04 DD step 140269999 load imb.: force 21.6% Step Time Lambda 140270000 2805400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97833e+03 1.18995e+04 1.69034e+01 5.72023e+01 -8.95228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41659e+04 -1.50719e+04 -1.23809e+05 3.04022e+04 -9.34065e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 9.75025e+01 2.08856e-04 DD step 140274999 load imb.: force 22.1% Step Time Lambda 140275000 2805500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03139e+03 1.19940e+04 1.55242e+01 5.37870e+01 -8.90975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36025e+04 -1.49673e+04 -1.22572e+05 3.07720e+04 -9.18005e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 -1.79689e+01 2.20637e-04 DD step 140279999 load imb.: force 20.6% Step Time Lambda 140280000 2805600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11571e+03 1.21064e+04 2.36757e+01 7.40059e+01 -8.93609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42223e+04 -1.50308e+04 -1.23294e+05 3.07064e+04 -9.25877e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 2.84115e+01 1.95082e-04 DD step 140284999 load imb.: force 21.4% Step Time Lambda 140285000 2805700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01626e+03 1.19462e+04 1.35698e+01 5.40565e+01 -8.91742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40793e+04 -1.49195e+04 -1.23143e+05 3.06631e+04 -9.24798e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 -4.69947e+01 1.96531e-04 DD step 140289999 load imb.: force 23.3% Step Time Lambda 140290000 2805800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12389e+03 1.17814e+04 2.04509e+01 5.41300e+01 -8.90826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37967e+04 -1.48955e+04 -1.22795e+05 3.05309e+04 -9.22641e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 -5.09650e+01 2.02057e-04 DD step 140294999 load imb.: force 25.8% Step Time Lambda 140295000 2805900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97903e+03 1.21136e+04 1.46836e+01 8.09719e+01 -8.91724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44224e+04 -1.51067e+04 -1.23513e+05 3.07050e+04 -9.28082e+04 Temperature Pressure (bar) Constr. rmsd 3.00728e+02 -7.34959e+00 2.09172e-04 DD step 140299999 load imb.: force 23.7% Step Time Lambda 140300000 2806000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89413e+03 1.20210e+04 2.02645e+01 5.96839e+01 -8.89889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39839e+04 -1.49805e+04 -1.22958e+05 3.05208e+04 -9.24374e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 3.11505e+01 1.81617e-04 DD step 140304999 load imb.: force 24.7% Step Time Lambda 140305000 2806100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96923e+03 1.19402e+04 1.98658e+01 6.63784e+01 -8.89064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37819e+04 -1.49775e+04 -1.22670e+05 3.04797e+04 -9.21904e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 -2.16937e+00 1.96145e-04 DD step 140309999 load imb.: force 27.5% Step Time Lambda 140310000 2806200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95272e+03 1.20787e+04 2.90002e+01 6.62192e+01 -8.86258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45945e+04 -1.51587e+04 -1.23252e+05 3.02497e+04 -9.30027e+04 Temperature Pressure (bar) Constr. rmsd 2.96268e+02 9.24420e+01 1.93984e-04 DD step 140314999 load imb.: force 27.0% Step Time Lambda 140315000 2806300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24899e+03 1.17554e+04 3.19643e+01 7.14290e+01 -8.96383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37598e+04 -1.49499e+04 -1.23240e+05 3.06263e+04 -9.26138e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 -8.26587e+01 2.00313e-04 DD step 140319999 load imb.: force 20.8% Step Time Lambda 140320000 2806400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96015e+03 1.18995e+04 1.32893e+01 8.12847e+01 -8.93785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39699e+04 -1.50264e+04 -1.23421e+05 3.09817e+04 -9.24389e+04 Temperature Pressure (bar) Constr. rmsd 3.03439e+02 -1.08133e+02 2.04230e-04 Writing checkpoint, step 140324965 at Sun Apr 5 05:54:02 2015 DD step 140324999 load imb.: force 19.1% Step Time Lambda 140325000 2806500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13450e+03 1.16825e+04 1.64753e+01 6.84571e+01 -8.95869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33611e+04 -1.48510e+04 -1.22897e+05 3.08238e+04 -9.20733e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 -8.51059e+01 2.07762e-04 DD step 140329999 load imb.: force 22.2% Step Time Lambda 140330000 2806600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96927e+03 1.20243e+04 1.52027e+01 4.40410e+01 -8.90781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37033e+04 -1.50329e+04 -1.22762e+05 3.09008e+04 -9.18607e+04 Temperature Pressure (bar) Constr. rmsd 3.02646e+02 5.46293e+00 1.99567e-04 DD step 140334999 load imb.: force 21.6% Step Time Lambda 140335000 2806700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09581e+03 1.18532e+04 2.94708e+01 5.55800e+01 -8.97560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38052e+04 -1.50265e+04 -1.23554e+05 3.05972e+04 -9.29564e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 4.57607e+01 1.97099e-04 DD step 140339999 load imb.: force 19.3% Step Time Lambda 140340000 2806800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97740e+03 1.17588e+04 1.02422e+01 5.90421e+01 -8.89276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33026e+04 -1.48421e+04 -1.22267e+05 3.00151e+04 -9.22517e+04 Temperature Pressure (bar) Constr. rmsd 2.93971e+02 -2.07265e+01 2.01874e-04 DD step 140344999 load imb.: force 22.0% Step Time Lambda 140345000 2806900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05551e+03 1.17687e+04 3.39737e+01 5.48026e+01 -8.87849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35886e+04 -1.48877e+04 -1.22348e+05 3.09452e+04 -9.14030e+04 Temperature Pressure (bar) Constr. rmsd 3.03081e+02 -8.88991e+01 1.95397e-04 DD step 140349999 load imb.: force 20.3% Step Time Lambda 140350000 2807000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95904e+03 1.20053e+04 2.54208e+01 5.13752e+01 -8.93257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39439e+04 -1.50771e+04 -1.23306e+05 3.06338e+04 -9.26717e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 9.20882e+01 1.95103e-04 DD step 140354999 load imb.: force 22.8% Step Time Lambda 140355000 2807100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94252e+03 1.18656e+04 2.49671e+01 6.32031e+01 -8.91669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34638e+04 -1.49865e+04 -1.22721e+05 3.10611e+04 -9.16598e+04 Temperature Pressure (bar) Constr. rmsd 3.04216e+02 4.78565e+01 2.08636e-04 DD step 140359999 load imb.: force 22.6% Step Time Lambda 140360000 2807200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02478e+03 1.19250e+04 3.13145e+01 5.30349e+01 -8.98544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45241e+04 -1.49496e+04 -1.24294e+05 3.04048e+04 -9.38892e+04 Temperature Pressure (bar) Constr. rmsd 2.97788e+02 -1.82045e+01 2.05421e-04 DD step 140364999 load imb.: force 23.5% Step Time Lambda 140365000 2807300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77739e+03 1.20469e+04 2.13891e+01 4.31096e+01 -8.95273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40539e+04 -1.50476e+04 -1.23740e+05 3.02748e+04 -9.34652e+04 Temperature Pressure (bar) Constr. rmsd 2.96515e+02 -3.82670e+01 1.87090e-04 DD step 140369999 load imb.: force 23.7% Step Time Lambda 140370000 2807400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97538e+03 1.19936e+04 2.48003e+01 4.29934e+01 -8.89285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38402e+04 -1.49769e+04 -1.22709e+05 3.07836e+04 -9.19252e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 -1.05963e+02 1.96948e-04 DD step 140374999 load imb.: force 20.4% Step Time Lambda 140375000 2807500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25019e+03 1.18242e+04 1.32356e+01 5.86244e+01 -8.90276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42439e+04 -1.50926e+04 -1.23218e+05 3.05141e+04 -9.27037e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 -5.37197e+01 1.83550e-04 DD step 140379999 load imb.: force 22.6% Step Time Lambda 140380000 2807600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00953e+03 1.20675e+04 1.86508e+01 6.57567e+01 -8.94250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43132e+04 -1.51044e+04 -1.23681e+05 3.10129e+04 -9.26683e+04 Temperature Pressure (bar) Constr. rmsd 3.03744e+02 1.46340e+01 2.04069e-04 DD step 140384999 load imb.: force 23.1% Step Time Lambda 140385000 2807700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89440e+03 1.20181e+04 1.73752e+01 6.04355e+01 -8.89878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37439e+04 -1.49913e+04 -1.22733e+05 3.07731e+04 -9.19596e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 -6.93601e+01 2.05857e-04 DD step 140389999 load imb.: force 23.5% Step Time Lambda 140390000 2807800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01287e+03 1.18732e+04 1.33135e+01 5.09588e+01 -8.95360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40600e+04 -1.50346e+04 -1.23680e+05 3.05418e+04 -9.31385e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 8.47625e+01 1.94661e-04 DD step 140394999 load imb.: force 25.6% Step Time Lambda 140395000 2807900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09088e+03 1.19936e+04 1.09248e+01 5.13759e+01 -8.93551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44264e+04 -1.51737e+04 -1.23808e+05 3.09100e+04 -9.28984e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 8.62720e+00 2.02475e-04 DD step 140399999 load imb.: force 27.2% Step Time Lambda 140400000 2808000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90636e+03 1.17729e+04 2.24255e+01 5.61406e+01 -8.88468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36042e+04 -1.48933e+04 -1.22586e+05 3.07744e+04 -9.18120e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 -7.50919e+01 1.96090e-04 DD step 140404999 load imb.: force 22.3% Step Time Lambda 140405000 2808100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08404e+03 1.19562e+04 1.44434e+01 6.41719e+01 -8.88163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43496e+04 -1.50316e+04 -1.23079e+05 3.04792e+04 -9.25994e+04 Temperature Pressure (bar) Constr. rmsd 2.98517e+02 -8.71373e+01 1.99644e-04 DD step 140409999 load imb.: force 20.9% Step Time Lambda 140410000 2808200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10886e+03 1.21187e+04 1.92875e+01 4.48329e+01 -8.91073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42801e+04 -1.51204e+04 -1.23216e+05 3.03748e+04 -9.28413e+04 Temperature Pressure (bar) Constr. rmsd 2.97494e+02 -2.07931e+01 1.92429e-04 DD step 140414999 load imb.: force 20.3% Step Time Lambda 140415000 2808300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09812e+03 1.18860e+04 1.03663e+01 8.83388e+01 -8.95483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38600e+04 -1.50352e+04 -1.23361e+05 3.06135e+04 -9.27472e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 1.12239e+01 1.97964e-04 DD step 140419999 load imb.: force 22.6% Step Time Lambda 140420000 2808400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07188e+03 1.19596e+04 1.16749e+01 7.39231e+01 -8.90794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41439e+04 -1.51381e+04 -1.23244e+05 3.06926e+04 -9.25518e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 -3.05665e+01 2.02485e-04 DD step 140424999 load imb.: force 22.3% Step Time Lambda 140425000 2808500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06614e+03 1.19508e+04 3.06646e+01 6.43829e+01 -8.92580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41332e+04 -1.50632e+04 -1.23342e+05 3.07181e+04 -9.26244e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 -3.17018e+01 1.98557e-04 DD step 140429999 load imb.: force 24.6% Step Time Lambda 140430000 2808600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95622e+03 1.17557e+04 1.26041e+01 8.66747e+01 -8.87095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39471e+04 -1.48603e+04 -1.22706e+05 3.02739e+04 -9.24319e+04 Temperature Pressure (bar) Constr. rmsd 2.96506e+02 3.36934e+01 1.89692e-04 DD step 140434999 load imb.: force 21.4% Step Time Lambda 140435000 2808700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13607e+03 1.18755e+04 1.55957e+01 5.65705e+01 -8.91653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38996e+04 -1.49641e+04 -1.22945e+05 3.01075e+04 -9.28378e+04 Temperature Pressure (bar) Constr. rmsd 2.94876e+02 4.66325e+01 1.94800e-04 DD step 140439999 load imb.: force 24.0% Step Time Lambda 140440000 2808800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28147e+03 1.19664e+04 2.40641e+01 6.04097e+01 -8.92204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41982e+04 -1.52280e+04 -1.23314e+05 3.04995e+04 -9.28148e+04 Temperature Pressure (bar) Constr. rmsd 2.98716e+02 2.46508e+01 2.09556e-04 DD step 140444999 load imb.: force 20.5% Step Time Lambda 140445000 2808900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02777e+03 1.17691e+04 1.89855e+01 7.05588e+01 -8.88293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33489e+04 -1.47833e+04 -1.22075e+05 3.03882e+04 -9.16868e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 -9.78624e+00 1.84664e-04 DD step 140449999 load imb.: force 26.1% Step Time Lambda 140450000 2809000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00317e+03 1.18908e+04 9.96309e+00 5.89433e+01 -8.90525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37844e+04 -1.50533e+04 -1.22927e+05 3.04907e+04 -9.24366e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 5.67145e+01 1.97309e-04 DD step 140454999 load imb.: force 21.8% Step Time Lambda 140455000 2809100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91128e+03 1.19893e+04 1.32574e+01 4.60475e+01 -8.93946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42721e+04 -1.49443e+04 -1.23651e+05 3.08575e+04 -9.27935e+04 Temperature Pressure (bar) Constr. rmsd 3.02221e+02 -3.23229e+01 1.82263e-04 DD step 140459999 load imb.: force 27.0% Step Time Lambda 140460000 2809200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06630e+03 1.18496e+04 1.32102e+01 7.00543e+01 -8.97136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31002e+04 -1.50045e+04 -1.22819e+05 3.07341e+04 -9.20851e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 -4.35527e+01 1.87949e-04 DD step 140464999 load imb.: force 22.0% Step Time Lambda 140465000 2809300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09614e+03 1.19438e+04 1.11729e+01 6.20996e+01 -8.89924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40287e+04 -1.51011e+04 -1.23009e+05 3.03032e+04 -9.27057e+04 Temperature Pressure (bar) Constr. rmsd 2.96793e+02 3.63839e+01 2.02136e-04 DD step 140469999 load imb.: force 25.6% Step Time Lambda 140470000 2809400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20781e+03 1.18029e+04 2.51808e+01 4.60636e+01 -8.93045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34051e+04 -1.50785e+04 -1.22706e+05 3.02841e+04 -9.24220e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 -5.17578e+00 1.98250e-04 DD step 140474999 load imb.: force 20.2% Step Time Lambda 140475000 2809500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90312e+03 1.20546e+04 2.54382e+01 6.75868e+01 -8.92446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43460e+04 -1.50046e+04 -1.23545e+05 3.06566e+04 -9.28880e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -4.93628e+01 1.99579e-04 DD step 140479999 load imb.: force 24.4% Step Time Lambda 140480000 2809600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04541e+03 1.18108e+04 1.70648e+01 7.73050e+01 -8.94077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34420e+04 -1.49544e+04 -1.22854e+05 3.06188e+04 -9.22348e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 4.94612e+01 1.95117e-04 DD step 140484999 load imb.: force 23.7% Step Time Lambda 140485000 2809700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15062e+03 1.17393e+04 1.52963e+01 5.63527e+01 -8.94999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.49815e+04 -1.23365e+05 3.06571e+04 -9.27082e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 -1.27599e+01 2.01202e-04 DD step 140489999 load imb.: force 27.4% Step Time Lambda 140490000 2809800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17347e+03 1.19513e+04 1.18089e+01 1.00649e+02 -8.86722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44307e+04 -1.50904e+04 -1.22956e+05 3.11389e+04 -9.18172e+04 Temperature Pressure (bar) Constr. rmsd 3.04978e+02 2.18005e+01 2.07276e-04 DD step 140494999 load imb.: force 24.0% Step Time Lambda 140495000 2809900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03915e+03 1.20294e+04 1.05680e+01 6.64135e+01 -8.84592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40289e+04 -1.50851e+04 -1.22428e+05 3.01507e+04 -9.22769e+04 Temperature Pressure (bar) Constr. rmsd 2.95300e+02 -5.70467e+01 2.10103e-04 DD step 140499999 load imb.: force 22.0% Step Time Lambda 140500000 2810000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01888e+03 1.20475e+04 1.71411e+01 7.88093e+01 -8.92829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45820e+04 -1.51551e+04 -1.23858e+05 3.06090e+04 -9.32486e+04 Temperature Pressure (bar) Constr. rmsd 2.99788e+02 -1.06692e+01 1.90720e-04 DD step 140504999 load imb.: force 27.4% Step Time Lambda 140505000 2810100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30945e+03 1.19874e+04 1.34798e+01 7.37431e+01 -8.93420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37242e+04 -1.52367e+04 -1.22919e+05 3.05162e+04 -9.24026e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 2.73950e+00 2.02118e-04 DD step 140509999 load imb.: force 25.5% Step Time Lambda 140510000 2810200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06960e+03 1.19958e+04 1.26059e+01 5.93604e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38667e+04 -1.48785e+04 -1.22895e+05 3.05389e+04 -9.23556e+04 Temperature Pressure (bar) Constr. rmsd 2.99101e+02 -1.96229e+01 1.88981e-04 DD step 140514999 load imb.: force 23.9% Step Time Lambda 140515000 2810300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01967e+03 1.18652e+04 1.99989e+01 5.08515e+01 -8.91108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41525e+04 -1.49080e+04 -1.23216e+05 3.04117e+04 -9.28039e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 -4.65617e+00 2.04376e-04 DD step 140519999 load imb.: force 25.1% Step Time Lambda 140520000 2810400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11126e+03 1.19337e+04 1.49714e+01 7.06495e+01 -8.93485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.51148e+04 -1.23803e+05 3.00865e+04 -9.37165e+04 Temperature Pressure (bar) Constr. rmsd 2.94671e+02 3.72334e+01 1.89301e-04 DD step 140524999 load imb.: force 23.4% Step Time Lambda 140525000 2810500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29017e+03 1.19342e+04 2.69509e+01 5.59106e+01 -8.88770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36869e+04 -1.53417e+04 -1.22598e+05 3.05149e+04 -9.20835e+04 Temperature Pressure (bar) Constr. rmsd 2.98867e+02 1.88837e+01 1.98372e-04 DD step 140529999 load imb.: force 26.5% Step Time Lambda 140530000 2810600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02862e+03 1.18803e+04 3.16277e+01 5.93473e+01 -8.95583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34059e+04 -1.49675e+04 -1.22932e+05 3.07204e+04 -9.22114e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 -1.45935e+01 2.07245e-04 DD step 140534999 load imb.: force 21.2% Step Time Lambda 140535000 2810700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19024e+03 1.19966e+04 9.25375e+00 5.44393e+01 -8.87366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38740e+04 -1.47947e+04 -1.22155e+05 3.04410e+04 -9.17139e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 6.63807e+01 2.05169e-04 DD step 140539999 load imb.: force 24.2% Step Time Lambda 140540000 2810800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99281e+03 1.21127e+04 1.27365e+01 6.22607e+01 -8.93119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39444e+04 -1.51282e+04 -1.23204e+05 3.06687e+04 -9.25353e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -5.96724e+00 2.08270e-04 DD step 140544999 load imb.: force 22.3% Step Time Lambda 140545000 2810900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14047e+03 1.18347e+04 1.50911e+01 7.03746e+01 -8.93401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42041e+04 -1.50746e+04 -1.23558e+05 3.07773e+04 -9.27809e+04 Temperature Pressure (bar) Constr. rmsd 3.01436e+02 -3.76186e+01 1.92350e-04 DD step 140549999 load imb.: force 21.8% Step Time Lambda 140550000 2811000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07937e+03 1.18281e+04 1.27877e+01 5.14147e+01 -8.94191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42724e+04 -1.50440e+04 -1.23764e+05 3.07688e+04 -9.29950e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 7.27692e+01 2.10066e-04 DD step 140554999 load imb.: force 22.7% Step Time Lambda 140555000 2811100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11222e+03 1.17058e+04 8.30735e+00 4.96634e+01 -8.93897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37204e+04 -1.49981e+04 -1.23232e+05 3.09289e+04 -9.23033e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 7.64601e+01 1.97857e-04 DD step 140559999 load imb.: force 24.2% Step Time Lambda 140560000 2811200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86326e+03 1.18596e+04 2.05292e+01 6.29012e+01 -8.90295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45103e+04 -1.50008e+04 -1.23734e+05 3.01495e+04 -9.35848e+04 Temperature Pressure (bar) Constr. rmsd 2.95288e+02 2.96698e+01 1.83580e-04 DD step 140564999 load imb.: force 25.2% Step Time Lambda 140565000 2811300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91869e+03 1.19079e+04 1.65665e+01 4.74093e+01 -8.84771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42280e+04 -1.50195e+04 -1.22834e+05 3.04491e+04 -9.23849e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 1.15015e+02 1.88055e-04 DD step 140569999 load imb.: force 22.7% Step Time Lambda 140570000 2811400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07932e+03 1.17939e+04 1.10166e+01 5.75870e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38734e+04 -1.50432e+04 -1.23079e+05 3.08125e+04 -9.22664e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 1.68997e+00 1.91503e-04 DD step 140574999 load imb.: force 23.3% Step Time Lambda 140575000 2811500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14549e+03 1.20038e+04 1.45902e+01 5.26096e+01 -8.90258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40266e+04 -1.51730e+04 -1.23009e+05 3.06854e+04 -9.23235e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 -5.60802e+01 2.04287e-04 DD step 140579999 load imb.: force 20.8% Step Time Lambda 140580000 2811600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29148e+03 1.18135e+04 1.95572e+01 5.67921e+01 -8.94709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41722e+04 -1.50377e+04 -1.23499e+05 3.02263e+04 -9.32731e+04 Temperature Pressure (bar) Constr. rmsd 2.96040e+02 -1.01550e+01 1.98550e-04 DD step 140584999 load imb.: force 28.2% Step Time Lambda 140585000 2811700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07345e+03 1.18797e+04 2.34738e+01 3.97750e+01 -8.88603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39891e+04 -1.51095e+04 -1.22942e+05 3.05563e+04 -9.23861e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 -5.44304e+01 1.92583e-04 DD step 140589999 load imb.: force 24.0% Step Time Lambda 140590000 2811800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01856e+03 1.19793e+04 1.97648e+01 5.20882e+01 -8.92005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41312e+04 -1.51181e+04 -1.23380e+05 3.07642e+04 -9.26159e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 2.25214e-01 2.16191e-04 DD step 140594999 load imb.: force 23.2% Step Time Lambda 140595000 2811900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97233e+03 1.17203e+04 1.87360e+01 6.25985e+01 -8.93703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33896e+04 -1.49163e+04 -1.22902e+05 3.05697e+04 -9.23325e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 6.87417e+00 1.99858e-04 DD step 140599999 load imb.: force 23.1% Step Time Lambda 140600000 2812000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15310e+03 1.17331e+04 1.07233e+01 4.02299e+01 -8.94185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37333e+04 -1.50198e+04 -1.23234e+05 3.08466e+04 -9.23878e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 1.24771e+00 1.93027e-04 DD step 140604999 load imb.: force 22.2% Step Time Lambda 140605000 2812100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21933e+03 1.16195e+04 6.81048e+00 5.92817e+01 -8.96753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35521e+04 -1.50180e+04 -1.23340e+05 3.05083e+04 -9.28321e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 2.26434e-01 1.99883e-04 DD step 140609999 load imb.: force 24.7% Step Time Lambda 140610000 2812200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00912e+03 1.19238e+04 1.55083e+01 4.97822e+01 -8.91003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39997e+04 -1.50485e+04 -1.23150e+05 3.07891e+04 -9.23613e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 8.52613e+01 1.86626e-04 DD step 140614999 load imb.: force 19.8% Step Time Lambda 140615000 2812300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09232e+03 1.19433e+04 1.52568e+01 5.20699e+01 -8.93392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39097e+04 -1.51491e+04 -1.23295e+05 3.04596e+04 -9.28354e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 -1.08139e+01 2.02730e-04 DD step 140619999 load imb.: force 20.8% Step Time Lambda 140620000 2812400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88300e+03 1.17971e+04 9.70849e+00 4.59961e+01 -8.85776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37678e+04 -1.48326e+04 -1.22442e+05 3.09740e+04 -9.14682e+04 Temperature Pressure (bar) Constr. rmsd 3.03363e+02 6.01192e+01 1.94221e-04 DD step 140624999 load imb.: force 23.6% Step Time Lambda 140625000 2812500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94705e+03 1.18384e+04 3.14608e+01 5.81613e+01 -8.90741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38672e+04 -1.50048e+04 -1.23071e+05 3.07566e+04 -9.23143e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 8.41138e+01 1.91139e-04 DD step 140629999 load imb.: force 23.7% Step Time Lambda 140630000 2812600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16483e+03 1.18611e+04 1.87772e+01 7.83949e+01 -8.92567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34687e+04 -1.49698e+04 -1.22572e+05 3.04200e+04 -9.21521e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 -2.84149e+01 1.91791e-04 DD step 140634999 load imb.: force 20.9% Step Time Lambda 140635000 2812700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13270e+03 1.17574e+04 1.24783e+01 7.94380e+01 -8.96732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41551e+04 -1.51524e+04 -1.23999e+05 3.03752e+04 -9.36234e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 1.13401e+01 1.99205e-04 DD step 140639999 load imb.: force 21.4% Step Time Lambda 140640000 2812800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99175e+03 1.20283e+04 2.27741e+01 5.83215e+01 -8.92069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37574e+04 -1.49579e+04 -1.22821e+05 3.04607e+04 -9.23604e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 -9.39352e+01 2.04427e-04 DD step 140644999 load imb.: force 23.8% Step Time Lambda 140645000 2812900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09871e+03 1.18575e+04 1.33814e+01 5.70930e+01 -8.89112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42761e+04 -1.49332e+04 -1.23094e+05 3.07482e+04 -9.23456e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 -5.75352e+01 1.93446e-04 DD step 140649999 load imb.: force 26.0% Step Time Lambda 140650000 2813000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96040e+03 1.18414e+04 4.19985e+01 5.06649e+01 -8.90402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37366e+04 -1.49256e+04 -1.22808e+05 3.05142e+04 -9.22937e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 -1.06886e+02 2.01619e-04 DD step 140654999 load imb.: force 24.8% Step Time Lambda 140655000 2813100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07172e+03 1.18096e+04 2.27421e+01 5.75939e+01 -8.88191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43555e+04 -1.50269e+04 -1.23240e+05 3.05871e+04 -9.26527e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 6.26346e+01 1.95951e-04 DD step 140659999 load imb.: force 20.8% Step Time Lambda 140660000 2813200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21048e+03 1.18350e+04 1.29587e+01 6.91373e+01 -8.92868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42034e+04 -1.50259e+04 -1.23389e+05 3.09042e+04 -9.24844e+04 Temperature Pressure (bar) Constr. rmsd 3.02679e+02 -4.05422e+01 2.03103e-04 DD step 140664999 load imb.: force 24.8% Step Time Lambda 140665000 2813300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94981e+03 1.17609e+04 2.29106e+01 4.90496e+01 -8.89105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32779e+04 -1.47678e+04 -1.22173e+05 3.04583e+04 -9.17152e+04 Temperature Pressure (bar) Constr. rmsd 2.98312e+02 1.16646e+00 1.97414e-04 DD step 140669999 load imb.: force 21.2% Step Time Lambda 140670000 2813400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03941e+03 1.20971e+04 2.13917e+01 4.15030e+01 -8.93570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43414e+04 -1.51210e+04 -1.23620e+05 3.09465e+04 -9.26734e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 -5.45968e+01 1.95424e-04 DD step 140674999 load imb.: force 20.5% Step Time Lambda 140675000 2813500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15272e+03 1.18576e+04 1.91324e+01 5.27420e+01 -8.87437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36223e+04 -1.49703e+04 -1.22254e+05 3.05847e+04 -9.16693e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -4.55288e+00 2.03420e-04 DD step 140679999 load imb.: force 21.0% Step Time Lambda 140680000 2813600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22964e+03 1.18511e+04 2.43177e+01 6.06051e+01 -8.91803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40934e+04 -1.50950e+04 -1.23203e+05 3.10546e+04 -9.21485e+04 Temperature Pressure (bar) Constr. rmsd 3.04152e+02 3.76841e+01 1.94546e-04 DD step 140684999 load imb.: force 24.7% Step Time Lambda 140685000 2813700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98676e+03 1.18274e+04 1.05096e+01 6.29514e+01 -8.86973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41933e+04 -1.49646e+04 -1.22968e+05 3.11158e+04 -9.18518e+04 Temperature Pressure (bar) Constr. rmsd 3.04751e+02 -4.24978e+01 1.94998e-04 DD step 140689999 load imb.: force 21.6% Step Time Lambda 140690000 2813800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38083e+03 1.18817e+04 1.81463e+01 5.97350e+01 -8.92694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44089e+04 -1.51393e+04 -1.23477e+05 3.05163e+04 -9.29609e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 -9.29356e+00 1.98821e-04 DD step 140694999 load imb.: force 25.8% Step Time Lambda 140695000 2813900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19748e+03 1.18454e+04 1.39902e+01 6.81231e+01 -8.92976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35397e+04 -1.49341e+04 -1.22646e+05 3.11918e+04 -9.14546e+04 Temperature Pressure (bar) Constr. rmsd 3.05496e+02 9.55989e+01 1.97008e-04 DD step 140699999 load imb.: force 23.9% Step Time Lambda 140700000 2814000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07435e+03 1.20965e+04 2.23948e+01 5.74397e+01 -8.89088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42546e+04 -1.51594e+04 -1.23072e+05 3.07864e+04 -9.22857e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 1.74534e+01 2.09057e-04 DD step 140704999 load imb.: force 27.6% Step Time Lambda 140705000 2814100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05810e+03 1.19756e+04 1.69286e+01 6.11854e+01 -8.91862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.50009e+04 -1.23178e+05 3.05575e+04 -9.26210e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 1.32062e+01 2.15212e-04 DD step 140709999 load imb.: force 22.4% Step Time Lambda 140710000 2814200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08465e+03 1.17907e+04 1.22905e+01 7.71150e+01 -8.88886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.50191e+04 -1.22910e+05 3.07711e+04 -9.21386e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 5.17053e+01 1.93660e-04 DD step 140714999 load imb.: force 23.0% Step Time Lambda 140715000 2814300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33604e+03 1.18092e+04 1.37967e+01 5.01179e+01 -8.91805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38491e+04 -1.51717e+04 -1.22992e+05 3.10380e+04 -9.19541e+04 Temperature Pressure (bar) Constr. rmsd 3.03989e+02 2.36533e+01 1.89032e-04 DD step 140719999 load imb.: force 25.3% Step Time Lambda 140720000 2814400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98326e+03 1.18463e+04 1.12969e+01 4.86645e+01 -8.94779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40481e+04 -1.49940e+04 -1.23631e+05 3.03867e+04 -9.32438e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 4.03463e+01 1.95114e-04 DD step 140724999 load imb.: force 21.4% Step Time Lambda 140725000 2814500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19795e+03 1.19678e+04 1.53410e+01 5.00637e+01 -8.92224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36923e+04 -1.50117e+04 -1.22695e+05 3.02352e+04 -9.24601e+04 Temperature Pressure (bar) Constr. rmsd 2.96127e+02 -6.94639e+01 1.94913e-04 DD step 140729999 load imb.: force 23.0% Step Time Lambda 140730000 2814600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06240e+03 1.15085e+04 1.07163e+01 5.52170e+01 -8.92935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27356e+04 -1.49107e+04 -1.22303e+05 3.12477e+04 -9.10553e+04 Temperature Pressure (bar) Constr. rmsd 3.06043e+02 -8.29597e+01 1.93670e-04 DD step 140734999 load imb.: force 24.0% Step Time Lambda 140735000 2814700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09979e+03 1.19615e+04 1.98145e+01 4.36536e+01 -8.91979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41014e+04 -1.50702e+04 -1.23245e+05 3.06456e+04 -9.25992e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 -2.55551e+01 1.98044e-04 DD step 140739999 load imb.: force 22.6% Step Time Lambda 140740000 2814800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13251e+03 1.17183e+04 9.21211e+00 8.63673e+01 -8.87758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42503e+04 -1.48592e+04 -1.22939e+05 3.06075e+04 -9.23314e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 1.62930e+02 2.00517e-04 DD step 140744999 load imb.: force 21.9% Step Time Lambda 140745000 2814900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15606e+03 1.19210e+04 8.62448e+00 8.55736e+01 -8.92741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37631e+04 -1.50423e+04 -1.22908e+05 3.02777e+04 -9.26305e+04 Temperature Pressure (bar) Constr. rmsd 2.96543e+02 3.34813e+01 1.85167e-04 DD step 140749999 load imb.: force 22.3% Step Time Lambda 140750000 2815000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15217e+03 1.18822e+04 1.34601e+01 7.22015e+01 -8.94466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.50829e+04 -1.23757e+05 3.06046e+04 -9.31521e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 -2.16693e+01 2.01776e-04 DD step 140754999 load imb.: force 25.0% Step Time Lambda 140755000 2815100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15223e+03 1.18410e+04 1.29910e+01 5.77980e+01 -8.88234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34399e+04 -1.49481e+04 -1.22147e+05 3.05300e+04 -9.16173e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 -1.38983e+02 1.93235e-04 DD step 140759999 load imb.: force 27.0% Step Time Lambda 140760000 2815200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07676e+03 1.19204e+04 1.36395e+01 6.79659e+01 -8.88029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35522e+04 -1.49290e+04 -1.22205e+05 3.09798e+04 -9.12255e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 -7.41316e+01 1.96400e-04 DD step 140764999 load imb.: force 22.6% Step Time Lambda 140765000 2815300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02779e+03 1.17457e+04 1.01070e+01 6.83409e+01 -8.87801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36648e+04 -1.50879e+04 -1.22681e+05 3.05710e+04 -9.21100e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 7.73656e+01 1.92133e-04 DD step 140769999 load imb.: force 21.8% Step Time Lambda 140770000 2815400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07221e+03 1.19041e+04 1.20436e+01 8.55556e+01 -8.92539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38993e+04 -1.50721e+04 -1.23151e+05 3.07787e+04 -9.23726e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 7.45051e+01 2.07437e-04 DD step 140774999 load imb.: force 22.9% Step Time Lambda 140775000 2815500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23532e+03 1.21376e+04 6.70265e+00 4.40081e+01 -8.89549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41547e+04 -1.52623e+04 -1.22948e+05 3.05054e+04 -9.24429e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 6.45789e+01 2.00983e-04 DD step 140779999 load imb.: force 22.2% Step Time Lambda 140780000 2815600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08767e+03 1.18766e+04 1.74967e+01 5.82472e+01 -8.92646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36888e+04 -1.50307e+04 -1.22944e+05 3.06367e+04 -9.23073e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 -5.55119e+01 1.86225e-04 DD step 140784999 load imb.: force 23.6% Step Time Lambda 140785000 2815700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31357e+03 1.19662e+04 6.68326e+00 3.86043e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42515e+04 -1.50735e+04 -1.23285e+05 3.06835e+04 -9.26017e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 2.12485e+01 1.87773e-04 Writing checkpoint, step 140789185 at Sun Apr 5 06:09:02 2015 DD step 140789999 load imb.: force 25.6% Step Time Lambda 140790000 2815800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12138e+03 1.18963e+04 2.13051e+01 5.89280e+01 -8.96317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35259e+04 -1.50575e+04 -1.23117e+05 3.08817e+04 -9.22354e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 -2.53216e+01 2.02573e-04 DD step 140794999 load imb.: force 21.3% Step Time Lambda 140795000 2815900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92784e+03 1.18881e+04 1.60434e+01 8.73788e+01 -8.95709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36957e+04 -1.50105e+04 -1.23358e+05 3.05465e+04 -9.28112e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 8.79974e+01 1.86959e-04 DD step 140799999 load imb.: force 23.7% Step Time Lambda 140800000 2816000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89335e+03 1.20649e+04 1.21492e+01 5.81720e+01 -8.88402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40611e+04 -1.50898e+04 -1.22963e+05 3.02956e+04 -9.26671e+04 Temperature Pressure (bar) Constr. rmsd 2.96718e+02 8.54301e+00 1.97897e-04 DD step 140804999 load imb.: force 20.8% Step Time Lambda 140805000 2816100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03204e+03 1.17750e+04 1.41737e+01 6.84396e+01 -8.86211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33973e+04 -1.48431e+04 -1.21972e+05 3.08212e+04 -9.11506e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 9.41840e+01 1.99655e-04 DD step 140809999 load imb.: force 22.9% Step Time Lambda 140810000 2816200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18789e+03 1.17483e+04 3.03192e+01 7.36519e+01 -8.92179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35465e+04 -1.50141e+04 -1.22738e+05 3.04650e+04 -9.22733e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 4.78897e+01 1.97888e-04 DD step 140814999 load imb.: force 21.1% Step Time Lambda 140815000 2816300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99170e+03 1.19663e+04 2.27814e+01 6.45054e+01 -8.89402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37251e+04 -1.49010e+04 -1.22521e+05 3.04116e+04 -9.21094e+04 Temperature Pressure (bar) Constr. rmsd 2.97854e+02 -7.85107e+01 2.02437e-04 DD step 140819999 load imb.: force 21.3% Step Time Lambda 140820000 2816400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08600e+03 1.17564e+04 2.81143e+01 6.62237e+01 -8.90184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37130e+04 -1.48486e+04 -1.22643e+05 3.02792e+04 -9.23640e+04 Temperature Pressure (bar) Constr. rmsd 2.96558e+02 4.12678e+01 1.92064e-04 DD step 140824999 load imb.: force 22.8% Step Time Lambda 140825000 2816500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95391e+03 1.18044e+04 1.01283e+01 6.38920e+01 -8.93411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37919e+04 -1.48723e+04 -1.23173e+05 3.07236e+04 -9.24493e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 -2.08432e+01 2.04014e-04 DD step 140829999 load imb.: force 23.5% Step Time Lambda 140830000 2816600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84549e+03 1.21049e+04 1.51432e+01 4.00612e+01 -8.93820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46151e+04 -1.50256e+04 -1.24017e+05 3.07898e+04 -9.32273e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 -9.26904e+01 1.97430e-04 DD step 140834999 load imb.: force 23.8% Step Time Lambda 140835000 2816700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23181e+03 1.18282e+04 3.00493e+01 4.28218e+01 -8.99604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34756e+04 -1.50754e+04 -1.23379e+05 3.05422e+04 -9.28363e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 -2.35594e+01 1.83078e-04 DD step 140839999 load imb.: force 22.5% Step Time Lambda 140840000 2816800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95741e+03 1.18260e+04 1.97586e+01 4.91854e+01 -8.92300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42592e+04 -1.50809e+04 -1.23718e+05 3.02882e+04 -9.34296e+04 Temperature Pressure (bar) Constr. rmsd 2.96646e+02 -2.11918e+01 1.95980e-04 DD step 140844999 load imb.: force 22.3% Step Time Lambda 140845000 2816900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20485e+03 1.19588e+04 1.58239e+01 5.98872e+01 -8.90566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39300e+04 -1.51093e+04 -1.22857e+05 3.05590e+04 -9.22976e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 5.86785e+01 1.98033e-04 DD step 140849999 load imb.: force 19.7% Step Time Lambda 140850000 2817000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08740e+03 1.18543e+04 9.41428e+00 6.68803e+01 -8.91795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41948e+04 -1.52295e+04 -1.23586e+05 3.07465e+04 -9.28393e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 3.32069e+00 1.97251e-04 DD step 140854999 load imb.: force 22.6% Step Time Lambda 140855000 2817100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05022e+03 1.17208e+04 1.21095e+01 6.06807e+01 -8.99087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31914e+04 -1.48402e+04 -1.23097e+05 3.07526e+04 -9.23440e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 -1.44636e+01 1.88609e-04 DD step 140859999 load imb.: force 22.4% Step Time Lambda 140860000 2817200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22473e+03 1.18644e+04 1.43274e+01 5.82064e+01 -8.94424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37974e+04 -1.50870e+04 -1.23165e+05 3.06760e+04 -9.24890e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 -2.52825e+01 1.94175e-04 DD step 140864999 load imb.: force 24.2% Step Time Lambda 140865000 2817300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19026e+03 1.18586e+04 1.26576e+01 5.88609e+01 -8.89772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41501e+04 -1.50842e+04 -1.23091e+05 3.05696e+04 -9.25216e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 8.00466e+01 1.91534e-04 DD step 140869999 load imb.: force 24.1% Step Time Lambda 140870000 2817400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87834e+03 1.18543e+04 2.28407e+01 5.39364e+01 -8.90517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42304e+04 -1.50613e+04 -1.23534e+05 3.04806e+04 -9.30534e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 5.21747e+00 1.89638e-04 DD step 140874999 load imb.: force 23.5% Step Time Lambda 140875000 2817500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96680e+03 1.19197e+04 1.55399e+01 7.68589e+01 -8.94338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34844e+04 -1.49649e+04 -1.22904e+05 3.07528e+04 -9.21514e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -4.66366e-01 2.00901e-04 DD step 140879999 load imb.: force 22.6% Step Time Lambda 140880000 2817600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17441e+03 1.21353e+04 1.88963e+01 4.45740e+01 -8.94461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40478e+04 -1.51126e+04 -1.23233e+05 3.04956e+04 -9.27377e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 -1.06566e+01 1.84947e-04 DD step 140884999 load imb.: force 20.4% Step Time Lambda 140885000 2817700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90491e+03 1.20942e+04 1.27813e+01 5.20472e+01 -8.86808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42590e+04 -1.51109e+04 -1.22987e+05 3.03772e+04 -9.26096e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 -7.90986e+01 1.83088e-04 DD step 140889999 load imb.: force 25.8% Step Time Lambda 140890000 2817800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00818e+03 1.18527e+04 9.69060e+00 7.07493e+01 -8.95080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41801e+04 -1.51905e+04 -1.23937e+05 3.10848e+04 -9.28525e+04 Temperature Pressure (bar) Constr. rmsd 3.04448e+02 1.05145e+01 2.01904e-04 DD step 140894999 load imb.: force 23.1% Step Time Lambda 140895000 2817900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07486e+03 1.18151e+04 2.00294e+01 5.71936e+01 -8.93859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42352e+04 -1.50840e+04 -1.23738e+05 3.06369e+04 -9.31011e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -2.21597e+01 2.08531e-04 DD step 140899999 load imb.: force 29.0% Step Time Lambda 140900000 2818000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17694e+03 1.18881e+04 1.45689e+01 7.33858e+01 -8.98037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34594e+04 -1.50178e+04 -1.23128e+05 3.11139e+04 -9.20140e+04 Temperature Pressure (bar) Constr. rmsd 3.04733e+02 3.18378e+01 2.08420e-04 DD step 140904999 load imb.: force 23.0% Step Time Lambda 140905000 2818100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22323e+03 1.18595e+04 1.64441e+01 6.57526e+01 -8.85517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43582e+04 -1.52294e+04 -1.22974e+05 3.08520e+04 -9.21225e+04 Temperature Pressure (bar) Constr. rmsd 3.02167e+02 8.71062e+01 2.04412e-04 DD step 140909999 load imb.: force 24.4% Step Time Lambda 140910000 2818200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09618e+03 1.19851e+04 2.01507e+01 6.45868e+01 -8.93992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45066e+04 -1.50919e+04 -1.23832e+05 3.07567e+04 -9.30750e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 5.46245e+01 1.91556e-04 DD step 140914999 load imb.: force 26.9% Step Time Lambda 140915000 2818300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02625e+03 1.18286e+04 1.36849e+01 7.09942e+01 -8.91005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40525e+04 -1.50707e+04 -1.23284e+05 3.08215e+04 -9.24628e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 2.97897e+01 2.05103e-04 DD step 140919999 load imb.: force 23.0% Step Time Lambda 140920000 2818400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94418e+03 1.19295e+04 1.30737e+01 6.13455e+01 -8.90440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.49769e+04 -1.23627e+05 3.04051e+04 -9.32218e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 5.94650e+01 1.84506e-04 DD step 140924999 load imb.: force 21.9% Step Time Lambda 140925000 2818500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85498e+03 1.19360e+04 2.01409e+01 6.75161e+01 -8.88780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40928e+04 -1.49490e+04 -1.23041e+05 3.08121e+04 -9.22290e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 7.38272e+01 2.01790e-04 DD step 140929999 load imb.: force 20.1% Step Time Lambda 140930000 2818600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02130e+03 1.17923e+04 2.34457e+01 4.86842e+01 -8.93399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43915e+04 -1.49073e+04 -1.23753e+05 3.05430e+04 -9.32099e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 1.18810e+02 1.85590e-04 DD step 140934999 load imb.: force 22.5% Step Time Lambda 140935000 2818700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00676e+03 1.18414e+04 2.17638e+01 7.17880e+01 -8.91395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35872e+04 -1.49648e+04 -1.22750e+05 3.03774e+04 -9.23724e+04 Temperature Pressure (bar) Constr. rmsd 2.97520e+02 4.27138e+01 1.89184e-04 DD step 140939999 load imb.: force 23.7% Step Time Lambda 140940000 2818800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06930e+03 1.16612e+04 1.16772e+01 6.39445e+01 -8.94716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36789e+04 -1.50409e+04 -1.23385e+05 3.06374e+04 -9.27479e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 1.99921e+00 1.99728e-04 DD step 140944999 load imb.: force 24.9% Step Time Lambda 140945000 2818900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90430e+03 1.20792e+04 9.24063e+00 7.69025e+01 -8.96041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43760e+04 -1.50556e+04 -1.23966e+05 3.05956e+04 -9.33705e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 1.24026e+01 1.92256e-04 DD step 140949999 load imb.: force 22.5% Step Time Lambda 140950000 2819000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85503e+03 1.18598e+04 1.68140e+01 6.76439e+01 -8.95485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37634e+04 -1.48853e+04 -1.23398e+05 3.05383e+04 -9.28596e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -1.05344e+01 2.04216e-04 DD step 140954999 load imb.: force 27.7% Step Time Lambda 140955000 2819100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94235e+03 1.18452e+04 1.81697e+01 5.64460e+01 -8.92714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.49113e+04 -1.23116e+05 3.05784e+04 -9.25380e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 -6.96972e+01 1.89644e-04 DD step 140959999 load imb.: force 21.6% Step Time Lambda 140960000 2819200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06416e+03 1.18465e+04 1.84320e+01 8.86526e+01 -8.88363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37436e+04 -1.48829e+04 -1.22445e+05 3.11499e+04 -9.12951e+04 Temperature Pressure (bar) Constr. rmsd 3.05086e+02 3.78322e+00 1.98404e-04 DD step 140964999 load imb.: force 25.8% Step Time Lambda 140965000 2819300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93838e+03 1.19751e+04 1.06868e+01 5.92299e+01 -8.91942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36407e+04 -1.49803e+04 -1.22832e+05 3.04036e+04 -9.24281e+04 Temperature Pressure (bar) Constr. rmsd 2.97776e+02 2.39431e+01 1.85740e-04 DD step 140969999 load imb.: force 21.2% Step Time Lambda 140970000 2819400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02050e+03 1.19115e+04 1.82031e+01 5.66144e+01 -8.95261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38394e+04 -1.50425e+04 -1.23401e+05 3.06072e+04 -9.27940e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 -2.01337e+01 1.91728e-04 DD step 140974999 load imb.: force 25.8% Step Time Lambda 140975000 2819500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99474e+03 1.19227e+04 1.00278e+01 5.98688e+01 -8.87746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41513e+04 -1.49932e+04 -1.22932e+05 3.02204e+04 -9.27114e+04 Temperature Pressure (bar) Constr. rmsd 2.95982e+02 -4.92716e+01 1.99244e-04 DD step 140979999 load imb.: force 23.7% Step Time Lambda 140980000 2819600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98618e+03 1.20686e+04 9.99924e+00 3.78474e+01 -8.92583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46874e+04 -1.51586e+04 -1.24002e+05 3.10104e+04 -9.29913e+04 Temperature Pressure (bar) Constr. rmsd 3.03720e+02 -4.63789e+01 2.05131e-04 DD step 140984999 load imb.: force 23.8% Step Time Lambda 140985000 2819700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02855e+03 1.21558e+04 1.38681e+01 4.21231e+01 -8.88985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42896e+04 -1.52676e+04 -1.23215e+05 3.10103e+04 -9.22051e+04 Temperature Pressure (bar) Constr. rmsd 3.03718e+02 5.57158e+01 1.99624e-04 DD step 140989999 load imb.: force 20.6% Step Time Lambda 140990000 2819800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22673e+03 1.19134e+04 1.60061e+01 5.90996e+01 -8.92834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42735e+04 -1.50793e+04 -1.23421e+05 3.06557e+04 -9.27653e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 5.39377e+00 2.00893e-04 DD step 140994999 load imb.: force 18.8% Step Time Lambda 140995000 2819900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03995e+03 1.18184e+04 2.12558e+01 3.73994e+01 -8.91192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33785e+04 -1.49213e+04 -1.22502e+05 3.05522e+04 -9.19497e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 1.21333e+01 2.01685e-04 DD step 140999999 load imb.: force 22.5% Step Time Lambda 141000000 2820000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98201e+03 1.16579e+04 3.44897e+01 4.04537e+01 -8.90836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35120e+04 -1.49226e+04 -1.22803e+05 3.04730e+04 -9.23302e+04 Temperature Pressure (bar) Constr. rmsd 2.98456e+02 -3.51336e+00 2.00678e-04 DD step 141004999 load imb.: force 22.1% Step Time Lambda 141005000 2820100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00590e+03 1.18559e+04 1.70394e+01 7.61416e+01 -8.92782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34714e+04 -1.49550e+04 -1.22750e+05 3.08285e+04 -9.19211e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 -4.12760e+01 1.89661e-04 DD step 141009999 load imb.: force 28.1% Step Time Lambda 141010000 2820200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96878e+03 1.19444e+04 1.22394e+01 5.61638e+01 -8.94525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37104e+04 -1.50961e+04 -1.23277e+05 3.08330e+04 -9.24443e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 -5.38689e+01 1.93685e-04 DD step 141014999 load imb.: force 21.8% Step Time Lambda 141015000 2820300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27820e+03 1.18615e+04 1.17790e+01 6.17783e+01 -8.84050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39754e+04 -1.50428e+04 -1.22210e+05 3.01639e+04 -9.20460e+04 Temperature Pressure (bar) Constr. rmsd 2.95428e+02 2.56838e+01 1.97541e-04 DD step 141019999 load imb.: force 24.5% Step Time Lambda 141020000 2820400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29714e+03 1.19125e+04 1.05905e+01 5.24773e+01 -8.89633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47325e+04 -1.51396e+04 -1.23563e+05 3.10257e+04 -9.25369e+04 Temperature Pressure (bar) Constr. rmsd 3.03869e+02 5.38385e+01 2.06225e-04 DD step 141024999 load imb.: force 24.9% Step Time Lambda 141025000 2820500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18688e+03 1.18593e+04 1.76349e+01 8.28845e+01 -8.89697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38945e+04 -1.49608e+04 -1.22678e+05 3.07516e+04 -9.19267e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 -2.85197e+01 1.89651e-04 DD step 141029999 load imb.: force 18.4% Step Time Lambda 141030000 2820600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91821e+03 1.20848e+04 7.50840e+00 5.47805e+01 -8.91220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49301e+04 -1.52207e+04 -1.24207e+05 3.07926e+04 -9.34148e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 9.92903e+01 1.98731e-04 DD step 141034999 load imb.: force 24.6% Step Time Lambda 141035000 2820700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06754e+03 1.18567e+04 1.12732e+01 5.30773e+01 -8.92742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.50411e+04 -1.23202e+05 3.11628e+04 -9.20394e+04 Temperature Pressure (bar) Constr. rmsd 3.05212e+02 -5.35366e+01 2.02754e-04 DD step 141039999 load imb.: force 20.2% Step Time Lambda 141040000 2820800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99419e+03 1.17519e+04 1.65983e+01 4.93771e+01 -8.87900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36805e+04 -1.49667e+04 -1.22625e+05 3.06960e+04 -9.19292e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 -6.49561e+01 2.11297e-04 DD step 141044999 load imb.: force 21.3% Step Time Lambda 141045000 2820900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19069e+03 1.19894e+04 1.98806e+01 5.80925e+01 -8.93898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37999e+04 -1.50991e+04 -1.23031e+05 3.05520e+04 -9.24788e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 -1.49505e+01 1.90343e-04 DD step 141049999 load imb.: force 23.3% Step Time Lambda 141050000 2821000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96863e+03 1.17026e+04 3.02389e+01 8.06520e+01 -8.93233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36636e+04 -1.48907e+04 -1.23096e+05 3.06274e+04 -9.24681e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 1.94431e+01 1.89558e-04 DD step 141054999 load imb.: force 24.0% Step Time Lambda 141055000 2821100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92660e+03 1.20075e+04 1.12216e+01 3.46999e+01 -8.90921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41707e+04 -1.50329e+04 -1.23316e+05 3.05281e+04 -9.27875e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 -2.02328e+01 2.01748e-04 DD step 141059999 load imb.: force 22.2% Step Time Lambda 141060000 2821200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94415e+03 1.17440e+04 1.07065e+01 6.05068e+01 -8.90943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39534e+04 -1.49795e+04 -1.23268e+05 3.03870e+04 -9.28808e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 1.09494e+02 1.88504e-04 DD step 141064999 load imb.: force 22.7% Step Time Lambda 141065000 2821300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04086e+03 1.17054e+04 2.08523e+01 4.91447e+01 -8.93101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40057e+04 -1.50061e+04 -1.23506e+05 3.05937e+04 -9.29119e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 -1.28142e+01 1.97379e-04 DD step 141069999 load imb.: force 22.9% Step Time Lambda 141070000 2821400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16317e+03 1.18877e+04 1.13411e+01 6.52821e+01 -8.86356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.51202e+04 -1.23056e+05 3.07657e+04 -9.22901e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -1.71774e+01 2.01581e-04 DD step 141074999 load imb.: force 21.7% Step Time Lambda 141075000 2821500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19424e+03 1.16654e+04 1.78661e+01 5.51048e+01 -8.95193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36021e+04 -1.49879e+04 -1.23177e+05 3.06932e+04 -9.24835e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 -5.76897e+01 1.87871e-04 DD step 141079999 load imb.: force 23.5% Step Time Lambda 141080000 2821600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17738e+03 1.18366e+04 4.58531e+01 5.55540e+01 -8.98276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42704e+04 -1.51400e+04 -1.24123e+05 3.06421e+04 -9.34806e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 2.18732e+01 1.91143e-04 DD step 141084999 load imb.: force 24.7% Step Time Lambda 141085000 2821700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92362e+03 1.19796e+04 1.79866e+01 7.27096e+01 -8.88770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45865e+04 -1.51265e+04 -1.23596e+05 3.07770e+04 -9.28190e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 -2.08552e+01 2.00861e-04 DD step 141089999 load imb.: force 22.2% Step Time Lambda 141090000 2821800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00106e+03 1.18403e+04 1.92793e+01 6.32075e+01 -8.85461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36969e+04 -1.49169e+04 -1.22236e+05 3.07327e+04 -9.15033e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -1.56642e+01 2.13175e-04 DD step 141094999 load imb.: force 23.0% Step Time Lambda 141095000 2821900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12612e+03 1.17754e+04 1.89810e+01 5.19045e+01 -8.99807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35820e+04 -1.50354e+04 -1.23626e+05 3.05772e+04 -9.30485e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 1.29627e+01 2.03821e-04 DD step 141099999 load imb.: force 19.5% Step Time Lambda 141100000 2822000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03551e+03 1.19693e+04 1.84526e+01 5.49709e+01 -8.87920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44041e+04 -1.49600e+04 -1.23078e+05 3.04226e+04 -9.26552e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 3.58706e+01 1.93647e-04 DD step 141104999 load imb.: force 24.1% Step Time Lambda 141105000 2822100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05145e+03 1.18598e+04 3.00509e+01 4.90976e+01 -8.96630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32633e+04 -1.49881e+04 -1.22924e+05 3.04426e+04 -9.24813e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 -9.04239e+01 1.91735e-04 DD step 141109999 load imb.: force 27.6% Step Time Lambda 141110000 2822200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12115e+03 1.19893e+04 2.11462e+01 8.34881e+01 -8.90664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38802e+04 -1.49481e+04 -1.22680e+05 3.04953e+04 -9.21844e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 -8.51046e-01 1.86814e-04 DD step 141114999 load imb.: force 22.4% Step Time Lambda 141115000 2822300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11777e+03 1.19589e+04 1.68960e+01 5.79370e+01 -8.88328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45308e+04 -1.51898e+04 -1.23402e+05 3.06552e+04 -9.27467e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 3.65308e+01 1.99329e-04 DD step 141119999 load imb.: force 24.3% Step Time Lambda 141120000 2822400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00334e+03 1.19006e+04 2.31104e+01 6.10146e+01 -8.91992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38852e+04 -1.50025e+04 -1.23099e+05 3.06029e+04 -9.24959e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 3.65060e+01 1.99220e-04 DD step 141124999 load imb.: force 20.2% Step Time Lambda 141125000 2822500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06873e+03 1.19557e+04 1.67557e+01 5.96909e+01 -8.96105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37871e+04 -1.50354e+04 -1.23332e+05 3.13531e+04 -9.19790e+04 Temperature Pressure (bar) Constr. rmsd 3.07076e+02 4.16409e+01 2.00506e-04 DD step 141129999 load imb.: force 24.2% Step Time Lambda 141130000 2822600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11051e+03 1.18450e+04 1.91329e+01 5.82207e+01 -8.90653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35233e+04 -1.49920e+04 -1.22548e+05 3.11718e+04 -9.13759e+04 Temperature Pressure (bar) Constr. rmsd 3.05300e+02 -2.30655e+01 2.07128e-04 DD step 141134999 load imb.: force 24.4% Step Time Lambda 141135000 2822700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04653e+03 1.20059e+04 2.13462e+01 5.07408e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35544e+04 -1.51686e+04 -1.22805e+05 3.12488e+04 -9.15559e+04 Temperature Pressure (bar) Constr. rmsd 3.06054e+02 4.20182e+01 2.13218e-04 DD step 141139999 load imb.: force 25.7% Step Time Lambda 141140000 2822800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96914e+03 1.18568e+04 2.00334e+01 8.21298e+01 -8.91938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36322e+04 -1.50221e+04 -1.22920e+05 3.05355e+04 -9.23845e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 -1.23247e+02 1.99830e-04 DD step 141144999 load imb.: force 25.3% Step Time Lambda 141145000 2822900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40520e+03 1.17720e+04 1.41791e+01 7.82140e+01 -8.92988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39002e+04 -1.50679e+04 -1.22997e+05 3.01951e+04 -9.28022e+04 Temperature Pressure (bar) Constr. rmsd 2.95734e+02 -4.13531e+01 2.06746e-04 DD step 141149999 load imb.: force 26.7% Step Time Lambda 141150000 2823000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09551e+03 1.18889e+04 2.40331e+01 7.84991e+01 -8.95464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34854e+04 -1.50649e+04 -1.23010e+05 3.09191e+04 -9.20907e+04 Temperature Pressure (bar) Constr. rmsd 3.02825e+02 -9.87485e+01 2.05508e-04 DD step 141154999 load imb.: force 23.8% Step Time Lambda 141155000 2823100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99863e+03 1.19220e+04 1.90630e+01 6.41430e+01 -8.92954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39151e+04 -1.50947e+04 -1.23301e+05 3.06806e+04 -9.26208e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 2.74012e+01 2.01033e-04 DD step 141159999 load imb.: force 26.3% Step Time Lambda 141160000 2823200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70956e+03 1.16930e+04 1.94914e+01 6.44687e+01 -8.87207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34290e+04 -1.47396e+04 -1.22403e+05 3.06292e+04 -9.17735e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 5.09990e+00 2.00694e-04 DD step 141164999 load imb.: force 25.6% Step Time Lambda 141165000 2823300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97722e+03 1.19314e+04 1.43286e+01 7.20842e+01 -8.94011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39578e+04 -1.51015e+04 -1.23465e+05 3.10186e+04 -9.24468e+04 Temperature Pressure (bar) Constr. rmsd 3.03799e+02 6.65479e+01 1.88823e-04 DD step 141169999 load imb.: force 22.6% Step Time Lambda 141170000 2823400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94697e+03 1.17295e+04 1.67828e+01 7.52203e+01 -8.91809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33612e+04 -1.49936e+04 -1.22767e+05 3.10851e+04 -9.16821e+04 Temperature Pressure (bar) Constr. rmsd 3.04451e+02 -2.25125e+01 1.94410e-04 DD step 141174999 load imb.: force 27.5% Step Time Lambda 141175000 2823500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93773e+03 1.19556e+04 1.49239e+01 4.88014e+01 -8.94936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41086e+04 -1.50295e+04 -1.23675e+05 3.10099e+04 -9.26647e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 4.46217e+01 1.97951e-04 DD step 141179999 load imb.: force 21.2% Step Time Lambda 141180000 2823600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96462e+03 1.18775e+04 2.59601e+01 4.00658e+01 -8.94602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42535e+04 -1.50165e+04 -1.23822e+05 3.10743e+04 -9.27478e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 4.38759e+01 1.94798e-04 DD step 141184999 load imb.: force 21.4% Step Time Lambda 141185000 2823700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92212e+03 1.16176e+04 1.54005e+01 5.05513e+01 -8.90807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34611e+04 -1.48351e+04 -1.22771e+05 3.04233e+04 -9.23481e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 -4.76084e+01 1.95465e-04 DD step 141189999 load imb.: force 22.4% Step Time Lambda 141190000 2823800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13099e+03 1.19606e+04 2.64705e+01 5.42816e+01 -8.94277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45307e+04 -1.51263e+04 -1.23912e+05 3.08774e+04 -9.30349e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 4.92222e+01 1.92734e-04 DD step 141194999 load imb.: force 22.0% Step Time Lambda 141195000 2823900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19405e+03 1.17229e+04 1.09902e+01 4.31205e+01 -8.94716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31798e+04 -1.48835e+04 -1.22564e+05 3.06613e+04 -9.19024e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 1.92768e+01 1.87824e-04 DD step 141199999 load imb.: force 21.8% Step Time Lambda 141200000 2824000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89005e+03 1.20919e+04 1.25308e+01 6.20887e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42811e+04 -1.51885e+04 -1.23579e+05 3.01633e+04 -9.34159e+04 Temperature Pressure (bar) Constr. rmsd 2.95423e+02 -1.05596e+02 1.94078e-04 DD step 141204999 load imb.: force 24.5% Step Time Lambda 141205000 2824100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03790e+03 1.20853e+04 1.39124e+01 7.57470e+01 -8.87012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46832e+04 -1.50649e+04 -1.23237e+05 3.04627e+04 -9.27739e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 3.08064e+01 1.96949e-04 DD step 141209999 load imb.: force 24.2% Step Time Lambda 141210000 2824200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91531e+03 1.20188e+04 1.04350e+01 6.39253e+01 -8.91133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42004e+04 -1.50351e+04 -1.23340e+05 3.12324e+04 -9.21079e+04 Temperature Pressure (bar) Constr. rmsd 3.05893e+02 1.41630e+00 2.00599e-04 DD step 141214999 load imb.: force 22.8% Step Time Lambda 141215000 2824300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93565e+03 1.17270e+04 1.64582e+01 4.20374e+01 -8.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38306e+04 -1.49322e+04 -1.23080e+05 3.07883e+04 -9.22916e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 2.29345e+01 1.99058e-04 DD step 141219999 load imb.: force 24.6% Step Time Lambda 141220000 2824400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04256e+03 1.19515e+04 2.67800e+01 5.16443e+01 -8.93731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39166e+04 -1.50984e+04 -1.23316e+05 3.04350e+04 -9.28806e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 5.98267e+01 2.02238e-04 DD step 141224999 load imb.: force 23.1% Step Time Lambda 141225000 2824500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02316e+03 1.18536e+04 2.18085e+01 8.64049e+01 -8.90164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36251e+04 -1.49913e+04 -1.22648e+05 3.05662e+04 -9.20816e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 6.52172e+00 1.95987e-04 DD step 141229999 load imb.: force 21.2% Step Time Lambda 141230000 2824600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38211e+03 1.19237e+04 2.73758e+01 5.09449e+01 -8.97307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41904e+04 -1.50060e+04 -1.23543e+05 3.06539e+04 -9.28891e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 1.96547e+01 2.04558e-04 DD step 141234999 load imb.: force 22.3% Step Time Lambda 141235000 2824700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03077e+03 1.18783e+04 3.51069e+01 6.21851e+01 -8.96396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.51246e+04 -1.24275e+05 3.08894e+04 -9.33860e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 -3.18468e+01 1.84217e-04 DD step 141239999 load imb.: force 21.7% Step Time Lambda 141240000 2824800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30565e+03 1.18824e+04 1.48639e+01 7.47182e+01 -8.97076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39175e+04 -1.52619e+04 -1.23609e+05 3.04196e+04 -9.31897e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 -8.73198e+00 2.07478e-04 DD step 141244999 load imb.: force 23.7% Step Time Lambda 141245000 2824900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12462e+03 1.17819e+04 1.18818e+01 6.36721e+01 -8.90682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33068e+04 -1.50093e+04 -1.22402e+05 3.08418e+04 -9.15604e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 4.00399e+01 1.99115e-04 DD step 141249999 load imb.: force 24.1% Step Time Lambda 141250000 2825000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00058e+03 1.19719e+04 1.69659e+01 8.03756e+01 -8.91123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38007e+04 -1.50492e+04 -1.22892e+05 3.03292e+04 -9.25632e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 -9.31154e+01 1.88605e-04 Writing checkpoint, step 141253055 at Sun Apr 5 06:24:02 2015 DD step 141254999 load imb.: force 23.7% Step Time Lambda 141255000 2825100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02356e+03 1.19830e+04 1.82997e+01 4.94897e+01 -8.88859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42655e+04 -1.50844e+04 -1.23161e+05 3.10704e+04 -9.20910e+04 Temperature Pressure (bar) Constr. rmsd 3.04307e+02 4.37151e+01 1.92080e-04 DD step 141259999 load imb.: force 20.8% Step Time Lambda 141260000 2825200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02268e+03 1.18187e+04 1.86802e+01 4.85808e+01 -8.93078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34055e+04 -1.49403e+04 -1.22745e+05 3.08136e+04 -9.19314e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 3.92220e+01 2.03447e-04 DD step 141264999 load imb.: force 20.7% Step Time Lambda 141265000 2825300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05771e+03 1.18242e+04 8.03397e+00 6.34498e+01 -8.88360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41321e+04 -1.49041e+04 -1.22919e+05 3.02873e+04 -9.26314e+04 Temperature Pressure (bar) Constr. rmsd 2.96638e+02 1.63886e+01 1.95835e-04 DD step 141269999 load imb.: force 20.3% Step Time Lambda 141270000 2825400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08897e+03 1.17759e+04 1.54666e+01 5.90948e+01 -8.93358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44996e+04 -1.51836e+04 -1.24080e+05 3.10328e+04 -9.30468e+04 Temperature Pressure (bar) Constr. rmsd 3.03939e+02 2.04856e+01 2.07687e-04 DD step 141274999 load imb.: force 21.5% Step Time Lambda 141275000 2825500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04968e+03 1.17941e+04 1.93131e+01 5.42764e+01 -8.99643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28946e+04 -1.49331e+04 -1.22875e+05 3.08419e+04 -9.20327e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 -7.21119e+00 1.97030e-04 DD step 141279999 load imb.: force 25.0% Step Time Lambda 141280000 2825600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11450e+03 1.22004e+04 1.16621e+01 5.81652e+01 -8.91693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42909e+04 -1.51951e+04 -1.23271e+05 3.06307e+04 -9.26399e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -2.73576e+01 2.06129e-04 DD step 141284999 load imb.: force 25.1% Step Time Lambda 141285000 2825700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88171e+03 1.19869e+04 1.07994e+01 7.92675e+01 -8.96133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38188e+04 -1.50018e+04 -1.23475e+05 3.05830e+04 -9.28921e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 4.88515e+01 2.03407e-04 DD step 141289999 load imb.: force 21.3% Step Time Lambda 141290000 2825800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03274e+03 1.18602e+04 1.58276e+01 5.81527e+01 -8.95591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44317e+04 -1.50201e+04 -1.24044e+05 3.07542e+04 -9.32898e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 4.44675e+01 1.90697e-04 DD step 141294999 load imb.: force 23.3% Step Time Lambda 141295000 2825900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03897e+03 1.19926e+04 8.81508e+00 4.78213e+01 -8.88360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43735e+04 -1.51676e+04 -1.23289e+05 3.07284e+04 -9.25605e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 -2.90546e+00 2.05943e-04 DD step 141299999 load imb.: force 22.2% Step Time Lambda 141300000 2826000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13950e+03 1.17537e+04 1.30656e+01 5.82985e+01 -8.86381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38362e+04 -1.51165e+04 -1.22626e+05 3.09204e+04 -9.17058e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 4.95107e+01 1.97160e-04 DD step 141304999 load imb.: force 24.3% Step Time Lambda 141305000 2826100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22965e+03 1.17744e+04 7.77309e+00 5.17295e+01 -8.94652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34815e+04 -1.48801e+04 -1.22763e+05 3.04301e+04 -9.23332e+04 Temperature Pressure (bar) Constr. rmsd 2.98035e+02 2.57016e+01 1.97957e-04 DD step 141309999 load imb.: force 23.8% Step Time Lambda 141310000 2826200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14026e+03 1.20296e+04 2.45365e+01 5.19600e+01 -8.91800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38809e+04 -1.50636e+04 -1.22878e+05 3.08850e+04 -9.19932e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 3.56639e+01 2.01295e-04 DD step 141314999 load imb.: force 24.5% Step Time Lambda 141315000 2826300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92729e+03 1.15935e+04 1.07102e+01 6.27292e+01 -8.94422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39444e+04 -1.49088e+04 -1.23701e+05 3.07618e+04 -9.29394e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 2.10091e+01 2.04314e-04 DD step 141319999 load imb.: force 26.3% Step Time Lambda 141320000 2826400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20612e+03 1.19363e+04 1.46076e+01 5.68618e+01 -8.97775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37681e+04 -1.51234e+04 -1.23455e+05 3.12213e+04 -9.22339e+04 Temperature Pressure (bar) Constr. rmsd 3.05785e+02 7.14879e+01 1.96486e-04 DD step 141324999 load imb.: force 23.5% Step Time Lambda 141325000 2826500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11367e+03 1.21387e+04 1.84842e+01 4.50181e+01 -8.88518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43140e+04 -1.52100e+04 -1.23060e+05 3.08543e+04 -9.22056e+04 Temperature Pressure (bar) Constr. rmsd 3.02190e+02 1.71828e+01 1.90938e-04 DD step 141329999 load imb.: force 22.8% Step Time Lambda 141330000 2826600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90216e+03 1.18611e+04 8.26504e+00 5.95413e+01 -8.95653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31671e+04 -1.50395e+04 -1.22941e+05 3.05355e+04 -9.24052e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 -4.80798e+01 1.88942e-04 DD step 141334999 load imb.: force 18.7% Step Time Lambda 141335000 2826700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96935e+03 1.18634e+04 1.21502e+01 6.30026e+01 -8.88052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39221e+04 -1.50132e+04 -1.22833e+05 3.10073e+04 -9.18253e+04 Temperature Pressure (bar) Constr. rmsd 3.03689e+02 -1.09084e+01 2.02136e-04 DD step 141339999 load imb.: force 19.9% Step Time Lambda 141340000 2826800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.18448e+04 5.99981e+00 7.21690e+01 -8.89373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37435e+04 -1.48848e+04 -1.22637e+05 3.06148e+04 -9.20224e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 3.88913e+00 1.98159e-04 DD step 141344999 load imb.: force 21.5% Step Time Lambda 141345000 2826900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90170e+03 1.20888e+04 2.96223e+01 9.00219e+01 -8.90219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43695e+04 -1.49579e+04 -1.23239e+05 3.09182e+04 -9.23209e+04 Temperature Pressure (bar) Constr. rmsd 3.02817e+02 -4.31868e-01 2.06275e-04 DD step 141349999 load imb.: force 24.7% Step Time Lambda 141350000 2827000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11833e+03 1.17442e+04 1.14423e+01 4.84650e+01 -8.95787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39580e+04 -1.50461e+04 -1.23660e+05 3.02290e+04 -9.34313e+04 Temperature Pressure (bar) Constr. rmsd 2.96066e+02 1.14176e+01 1.87569e-04 DD step 141354999 load imb.: force 24.5% Step Time Lambda 141355000 2827100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96098e+03 1.22618e+04 1.58237e+01 6.35789e+01 -8.87515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46252e+04 -1.51677e+04 -1.23242e+05 3.06361e+04 -9.26061e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -5.45948e+01 1.97774e-04 DD step 141359999 load imb.: force 24.3% Step Time Lambda 141360000 2827200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05840e+03 1.18589e+04 1.68017e+01 6.80369e+01 -8.93701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33419e+04 -1.50420e+04 -1.22752e+05 3.04310e+04 -9.23208e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 -1.09410e+02 1.88819e-04 DD step 141364999 load imb.: force 22.8% Step Time Lambda 141365000 2827300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96855e+03 1.20064e+04 9.11758e+00 8.39311e+01 -8.91362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40103e+04 -1.50688e+04 -1.23147e+05 3.03973e+04 -9.27500e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 1.33880e+01 1.98901e-04 DD step 141369999 load imb.: force 21.7% Step Time Lambda 141370000 2827400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15178e+03 1.19437e+04 1.40782e+01 7.76407e+01 -8.89865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37312e+04 -1.50638e+04 -1.22594e+05 3.07174e+04 -9.18769e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 6.14689e+01 2.01937e-04 DD step 141374999 load imb.: force 23.2% Step Time Lambda 141375000 2827500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05817e+03 1.20773e+04 1.12122e+01 6.68592e+01 -8.93078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46701e+04 -1.50343e+04 -1.23799e+05 3.04921e+04 -9.33065e+04 Temperature Pressure (bar) Constr. rmsd 2.98643e+02 1.52398e+02 1.83596e-04 DD step 141379999 load imb.: force 22.0% Step Time Lambda 141380000 2827600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97723e+03 1.17834e+04 2.02011e+01 7.54699e+01 -8.92502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39197e+04 -1.48690e+04 -1.23183e+05 3.02343e+04 -9.29482e+04 Temperature Pressure (bar) Constr. rmsd 2.96118e+02 3.45151e+00 1.93881e-04 DD step 141384999 load imb.: force 22.9% Step Time Lambda 141385000 2827700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09680e+03 1.18416e+04 1.62727e+01 5.07917e+01 -8.99668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34805e+04 -1.48794e+04 -1.23321e+05 3.03136e+04 -9.30077e+04 Temperature Pressure (bar) Constr. rmsd 2.96895e+02 -1.01715e+01 1.94304e-04 DD step 141389999 load imb.: force 22.1% Step Time Lambda 141390000 2827800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21684e+03 1.18603e+04 1.15359e+01 6.93186e+01 -8.97281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39364e+04 -1.51246e+04 -1.23631e+05 3.07402e+04 -9.28909e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 -3.50920e+01 2.00255e-04 DD step 141394999 load imb.: force 24.2% Step Time Lambda 141395000 2827900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05919e+03 1.22027e+04 1.56339e+01 6.70994e+01 -8.90881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49483e+04 -1.50992e+04 -1.23791e+05 3.09426e+04 -9.28485e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 -6.86165e+00 1.90873e-04 DD step 141399999 load imb.: force 20.3% Step Time Lambda 141400000 2828000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18065e+03 1.19659e+04 1.28855e+01 7.33815e+01 -8.95698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34820e+04 -1.49571e+04 -1.22776e+05 3.09653e+04 -9.18107e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 -5.54246e+01 1.96540e-04 DD step 141404999 load imb.: force 21.4% Step Time Lambda 141405000 2828100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18244e+03 1.18643e+04 1.00454e+01 4.99443e+01 -8.92576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45483e+04 -1.50941e+04 -1.23793e+05 3.07983e+04 -9.29949e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 -1.56583e+00 1.91903e-04 DD step 141409999 load imb.: force 23.9% Step Time Lambda 141410000 2828200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97061e+03 1.17252e+04 8.78179e+00 6.23228e+01 -8.87917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37081e+04 -1.47950e+04 -1.22528e+05 3.05977e+04 -9.19301e+04 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 8.21090e+01 1.94503e-04 DD step 141414999 load imb.: force 24.3% Step Time Lambda 141415000 2828300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03605e+03 1.18411e+04 1.45593e+01 7.46374e+01 -8.93775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38359e+04 -1.50226e+04 -1.23270e+05 3.13132e+04 -9.19564e+04 Temperature Pressure (bar) Constr. rmsd 3.06685e+02 4.07638e+01 1.93383e-04 DD step 141419999 load imb.: force 22.9% Step Time Lambda 141420000 2828400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15808e+03 1.18378e+04 2.04926e+01 6.15832e+01 -8.93279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36719e+04 -1.50001e+04 -1.22922e+05 3.05830e+04 -9.23390e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 -5.51328e+01 1.93766e-04 DD step 141424999 load imb.: force 21.6% Step Time Lambda 141425000 2828500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02243e+03 1.18388e+04 1.45439e+01 3.99584e+01 -8.93729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37465e+04 -1.49587e+04 -1.23162e+05 3.08229e+04 -9.23395e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 -6.26044e+01 2.05677e-04 DD step 141429999 load imb.: force 23.6% Step Time Lambda 141430000 2828600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04666e+03 1.19679e+04 1.27094e+01 7.10247e+01 -8.93067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41542e+04 -1.51205e+04 -1.23483e+05 3.05207e+04 -9.29624e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 4.75538e+01 1.77128e-04 DD step 141434999 load imb.: force 25.0% Step Time Lambda 141435000 2828700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09233e+03 1.20838e+04 2.24148e+01 4.07949e+01 -8.95027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42497e+04 -1.51677e+04 -1.23681e+05 3.08240e+04 -9.28568e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 -1.54720e+01 1.91802e-04 DD step 141439999 load imb.: force 23.8% Step Time Lambda 141440000 2828800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92566e+03 1.19100e+04 1.77639e+01 7.25363e+01 -8.91439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39319e+04 -1.49488e+04 -1.23099e+05 3.06329e+04 -9.24657e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 2.03608e+01 1.97736e-04 DD step 141444999 load imb.: force 23.0% Step Time Lambda 141445000 2828900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98852e+03 1.18614e+04 2.36338e+01 5.28625e+01 -8.91013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43433e+04 -1.50044e+04 -1.23523e+05 3.07628e+04 -9.27598e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 -5.64487e+01 2.00441e-04 DD step 141449999 load imb.: force 23.8% Step Time Lambda 141450000 2829000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12628e+03 1.18905e+04 2.75604e+01 5.81178e+01 -8.96050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36408e+04 -1.51000e+04 -1.23243e+05 3.07391e+04 -9.25042e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 4.38107e+01 1.91399e-04 DD step 141454999 load imb.: force 22.3% Step Time Lambda 141455000 2829100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80370e+03 1.18737e+04 1.37675e+01 5.01481e+01 -8.91440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35733e+04 -1.48125e+04 -1.22788e+05 3.01917e+04 -9.25967e+04 Temperature Pressure (bar) Constr. rmsd 2.95701e+02 9.03320e+01 1.83728e-04 DD step 141459999 load imb.: force 20.8% Step Time Lambda 141460000 2829200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06802e+03 1.19243e+04 1.39624e+01 6.02269e+01 -8.89848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33482e+04 -1.49002e+04 -1.22167e+05 3.09412e+04 -9.12255e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 7.36160e+01 2.05696e-04 DD step 141464999 load imb.: force 24.0% Step Time Lambda 141465000 2829300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05238e+03 1.20269e+04 1.67943e+01 5.80474e+01 -8.91794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39801e+04 -1.50218e+04 -1.23027e+05 3.06575e+04 -9.23696e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 -1.21496e+01 2.08538e-04 DD step 141469999 load imb.: force 24.7% Step Time Lambda 141470000 2829400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16153e+03 1.19551e+04 7.72325e+00 4.92251e+01 -8.93282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36634e+04 -1.49964e+04 -1.22814e+05 3.06242e+04 -9.21902e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 8.95743e+01 2.04271e-04 DD step 141474999 load imb.: force 26.4% Step Time Lambda 141475000 2829500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89441e+03 1.18691e+04 3.01585e+01 5.93781e+01 -8.91015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41625e+04 -1.50135e+04 -1.23424e+05 3.07049e+04 -9.27196e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 -1.62314e+01 1.85909e-04 DD step 141479999 load imb.: force 24.7% Step Time Lambda 141480000 2829600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06756e+03 1.19690e+04 1.41988e+01 5.55071e+01 -8.90347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37147e+04 -1.49338e+04 -1.22577e+05 3.09497e+04 -9.16272e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 -1.85365e+01 2.01580e-04 DD step 141484999 load imb.: force 23.6% Step Time Lambda 141485000 2829700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94575e+03 1.18139e+04 1.78070e+01 6.25309e+01 -8.90973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45597e+04 -1.50511e+04 -1.23868e+05 3.06519e+04 -9.32162e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -4.10679e+01 1.83869e-04 DD step 141489999 load imb.: force 24.2% Step Time Lambda 141490000 2829800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98810e+03 1.17880e+04 5.87796e+00 6.37180e+01 -8.90992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36133e+04 -1.51143e+04 -1.22981e+05 3.04249e+04 -9.25563e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 -2.95869e+01 1.88724e-04 DD step 141494999 load imb.: force 21.6% Step Time Lambda 141495000 2829900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86428e+03 1.17403e+04 6.94143e+00 5.06488e+01 -8.89247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40353e+04 -1.47998e+04 -1.23098e+05 3.08936e+04 -9.22039e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 -1.58622e+01 1.96504e-04 DD step 141499999 load imb.: force 21.8% Step Time Lambda 141500000 2830000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98967e+03 1.18272e+04 3.00752e+01 7.00969e+01 -8.91136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37272e+04 -1.50831e+04 -1.23007e+05 3.08563e+04 -9.21506e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 6.23589e+00 1.85739e-04 DD step 141504999 load imb.: force 23.8% Step Time Lambda 141505000 2830100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06643e+03 1.19197e+04 2.62995e+01 6.04326e+01 -8.93677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45199e+04 -1.50384e+04 -1.23853e+05 3.05035e+04 -9.33496e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 9.85366e+00 1.95736e-04 DD step 141509999 load imb.: force 23.3% Step Time Lambda 141510000 2830200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05897e+03 1.18350e+04 2.65684e+01 6.92153e+01 -8.95706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38847e+04 -1.50926e+04 -1.23558e+05 3.01482e+04 -9.34099e+04 Temperature Pressure (bar) Constr. rmsd 2.95275e+02 9.53666e+00 1.79018e-04 DD step 141514999 load imb.: force 22.9% Step Time Lambda 141515000 2830300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10164e+03 1.18684e+04 2.31290e+01 5.65396e+01 -8.97146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37009e+04 -1.50030e+04 -1.23369e+05 3.04668e+04 -9.29019e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 4.80708e+01 1.93503e-04 DD step 141519999 load imb.: force 22.4% Step Time Lambda 141520000 2830400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90444e+03 1.19000e+04 1.92249e+01 6.97604e+01 -8.92041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43539e+04 -1.49921e+04 -1.23657e+05 3.10053e+04 -9.26514e+04 Temperature Pressure (bar) Constr. rmsd 3.03670e+02 -3.28628e+01 1.90412e-04 DD step 141524999 load imb.: force 21.5% Step Time Lambda 141525000 2830500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95441e+03 1.20741e+04 1.36397e+01 5.61096e+01 -8.93270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40956e+04 -1.50439e+04 -1.23368e+05 3.03112e+04 -9.30572e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 -1.41851e+02 1.94137e-04 DD step 141529999 load imb.: force 21.9% Step Time Lambda 141530000 2830600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29082e+03 1.19183e+04 8.52784e+00 5.76803e+01 -8.90486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41791e+04 -1.51445e+04 -1.23097e+05 3.04339e+04 -9.26630e+04 Temperature Pressure (bar) Constr. rmsd 2.98073e+02 -1.70789e+01 1.93091e-04 DD step 141534999 load imb.: force 21.5% Step Time Lambda 141535000 2830700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98852e+03 1.19259e+04 2.34500e+01 7.53880e+01 -8.90501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38853e+04 -1.49851e+04 -1.22907e+05 3.08036e+04 -9.21037e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -1.07074e+01 1.90214e-04 DD step 141539999 load imb.: force 22.5% Step Time Lambda 141540000 2830800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15910e+03 1.17591e+04 7.43716e+00 5.03273e+01 -8.92134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39635e+04 -1.49943e+04 -1.23195e+05 3.07273e+04 -9.24680e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 -5.77993e+01 1.88445e-04 DD step 141544999 load imb.: force 27.8% Step Time Lambda 141545000 2830900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88209e+03 1.20383e+04 2.98821e+01 5.40201e+01 -8.89670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41722e+04 -1.50946e+04 -1.23229e+05 3.05531e+04 -9.26763e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 3.40863e+01 2.02318e-04 DD step 141549999 load imb.: force 22.5% Step Time Lambda 141550000 2831000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17158e+03 1.18747e+04 1.82885e+01 5.55445e+01 -8.91265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38069e+04 -1.50486e+04 -1.22862e+05 3.05793e+04 -9.22826e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 1.89527e+01 2.00496e-04 DD step 141554999 load imb.: force 21.2% Step Time Lambda 141555000 2831100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99831e+03 1.17433e+04 1.67442e+01 4.93163e+01 -8.95134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39633e+04 -1.50991e+04 -1.23768e+05 3.10987e+04 -9.26694e+04 Temperature Pressure (bar) Constr. rmsd 3.04584e+02 -4.99945e+01 2.08527e-04 DD step 141559999 load imb.: force 23.0% Step Time Lambda 141560000 2831200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06642e+03 1.20060e+04 2.89763e+01 4.05964e+01 -8.90607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41834e+04 -1.50674e+04 -1.23169e+05 3.05989e+04 -9.25706e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 -4.98408e+01 1.95111e-04 DD step 141564999 load imb.: force 20.6% Step Time Lambda 141565000 2831300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93817e+03 1.19160e+04 1.78343e+01 5.19805e+01 -8.93931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34059e+04 -1.50638e+04 -1.22939e+05 3.03488e+04 -9.25899e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 -1.24868e+02 2.06722e-04 DD step 141569999 load imb.: force 21.3% Step Time Lambda 141570000 2831400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12837e+03 1.19831e+04 2.53472e+01 6.96200e+01 -8.94787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37371e+04 -1.51289e+04 -1.23138e+05 3.01130e+04 -9.30251e+04 Temperature Pressure (bar) Constr. rmsd 2.94930e+02 -3.07091e+01 1.80778e-04 DD step 141574999 load imb.: force 24.1% Step Time Lambda 141575000 2831500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11685e+03 1.19920e+04 1.98722e+01 5.42848e+01 -9.00200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38243e+04 -1.51277e+04 -1.23789e+05 3.07304e+04 -9.30586e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 7.94629e+01 2.02174e-04 DD step 141579999 load imb.: force 23.9% Step Time Lambda 141580000 2831600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00672e+03 1.15851e+04 1.85172e+01 4.63276e+01 -8.95840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38190e+04 -1.49497e+04 -1.23696e+05 3.10299e+04 -9.26662e+04 Temperature Pressure (bar) Constr. rmsd 3.03910e+02 1.29880e+02 2.01480e-04 DD step 141584999 load imb.: force 22.9% Step Time Lambda 141585000 2831700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05453e+03 1.18616e+04 1.16546e+01 5.81231e+01 -8.88432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48838e+04 -1.51125e+04 -1.23853e+05 3.06686e+04 -9.31849e+04 Temperature Pressure (bar) Constr. rmsd 3.00371e+02 1.37163e+02 1.92560e-04 DD step 141589999 load imb.: force 26.5% Step Time Lambda 141590000 2831800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89286e+03 1.18385e+04 1.77546e+01 4.86755e+01 -8.94881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40079e+04 -1.50144e+04 -1.23713e+05 3.02627e+04 -9.34500e+04 Temperature Pressure (bar) Constr. rmsd 2.96396e+02 -2.50054e+01 2.02293e-04 DD step 141594999 load imb.: force 26.2% Step Time Lambda 141595000 2831900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03331e+03 1.21013e+04 1.85412e+01 6.96191e+01 -8.99396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36078e+04 -1.52138e+04 -1.23538e+05 3.03711e+04 -9.31673e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 -9.81858e+00 2.03456e-04 DD step 141599999 load imb.: force 22.2% Step Time Lambda 141600000 2832000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96555e+03 1.20823e+04 1.50592e+01 8.32283e+01 -8.88460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.51652e+04 -1.23334e+05 3.05705e+04 -9.27635e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -4.49710e+01 1.96327e-04 DD step 141604999 load imb.: force 21.7% Step Time Lambda 141605000 2832100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04735e+03 1.19865e+04 1.54723e+01 5.66288e+01 -8.84908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42728e+04 -1.51621e+04 -1.22820e+05 3.04647e+04 -9.23551e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 2.30280e+01 2.06600e-04 DD step 141609999 load imb.: force 23.1% Step Time Lambda 141610000 2832200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99069e+03 1.19815e+04 2.27087e+01 6.92246e+01 -8.93148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41815e+04 -1.49902e+04 -1.23422e+05 3.05108e+04 -9.29116e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 4.09408e+01 1.94861e-04 DD step 141614999 load imb.: force 27.4% Step Time Lambda 141615000 2832300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02929e+03 1.19393e+04 1.52777e+01 6.99204e+01 -8.89496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51127e+04 -1.51442e+04 -1.24153e+05 3.06437e+04 -9.35090e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 3.20308e+01 1.89621e-04 DD step 141619999 load imb.: force 22.4% Step Time Lambda 141620000 2832400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01576e+03 1.19577e+04 3.75307e+01 1.01935e+02 -8.99105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40622e+04 -1.49946e+04 -1.23854e+05 3.12011e+04 -9.26532e+04 Temperature Pressure (bar) Constr. rmsd 3.05587e+02 1.93694e+01 1.92855e-04 DD step 141624999 load imb.: force 22.0% Step Time Lambda 141625000 2832500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06810e+03 1.19054e+04 2.31176e+01 6.59533e+01 -8.94110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38101e+04 -1.51255e+04 -1.23284e+05 3.06874e+04 -9.25966e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 -3.17331e+01 1.97181e-04 DD step 141629999 load imb.: force 22.7% Step Time Lambda 141630000 2832600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79546e+03 1.18036e+04 3.40513e+01 6.21225e+01 -8.97195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39839e+04 -1.48972e+04 -1.23905e+05 3.07287e+04 -9.31768e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 -6.53425e+01 1.94908e-04 DD step 141634999 load imb.: force 23.1% Step Time Lambda 141635000 2832700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06158e+03 1.19002e+04 2.84509e+01 5.58939e+01 -8.88189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45948e+04 -1.51774e+04 -1.23545e+05 3.07931e+04 -9.27519e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 3.61583e+00 2.02461e-04 DD step 141639999 load imb.: force 23.7% Step Time Lambda 141640000 2832800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94352e+03 1.18692e+04 6.54275e+00 4.75302e+01 -8.94155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37167e+04 -1.49268e+04 -1.23192e+05 3.07831e+04 -9.24091e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 -1.05673e+01 1.99694e-04 DD step 141644999 load imb.: force 23.5% Step Time Lambda 141645000 2832900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22795e+03 1.20123e+04 1.73421e+01 8.12383e+01 -8.96694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45338e+04 -1.51323e+04 -1.23997e+05 3.08137e+04 -9.31829e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 -1.92306e+02 1.93616e-04 DD step 141649999 load imb.: force 25.5% Step Time Lambda 141650000 2833000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88758e+03 1.18705e+04 1.34336e+01 5.63840e+01 -8.96694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40968e+04 -1.49559e+04 -1.23894e+05 3.04862e+04 -9.34080e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 4.02408e+00 1.87688e-04 DD step 141654999 load imb.: force 25.7% Step Time Lambda 141655000 2833100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10936e+03 1.18097e+04 1.12925e+01 8.22374e+01 -8.94450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39301e+04 -1.51947e+04 -1.23557e+05 3.03049e+04 -9.32524e+04 Temperature Pressure (bar) Constr. rmsd 2.96809e+02 -2.89391e+01 1.87878e-04 DD step 141659999 load imb.: force 21.5% Step Time Lambda 141660000 2833200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10479e+03 1.19876e+04 4.70452e+00 5.48035e+01 -8.96361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35873e+04 -1.51457e+04 -1.23217e+05 3.00741e+04 -9.31430e+04 Temperature Pressure (bar) Constr. rmsd 2.94549e+02 -5.72554e+01 1.95589e-04 DD step 141664999 load imb.: force 24.0% Step Time Lambda 141665000 2833300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94739e+03 1.17652e+04 1.85067e+01 6.80274e+01 -8.92542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.49080e+04 -1.23740e+05 3.09989e+04 -9.27410e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 5.74752e+01 1.97276e-04 DD step 141669999 load imb.: force 23.4% Step Time Lambda 141670000 2833400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14134e+03 1.18119e+04 2.29189e+01 4.55764e+01 -8.95561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38046e+04 -1.50296e+04 -1.23369e+05 3.11409e+04 -9.22277e+04 Temperature Pressure (bar) Constr. rmsd 3.04997e+02 2.42517e+01 2.05288e-04 DD step 141674999 load imb.: force 23.9% Step Time Lambda 141675000 2833500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94897e+03 1.18683e+04 1.66592e+01 7.79103e+01 -8.89814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43980e+04 -1.50423e+04 -1.23510e+05 3.08483e+04 -9.26616e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 5.50325e+01 1.98637e-04 DD step 141679999 load imb.: force 22.0% Step Time Lambda 141680000 2833600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00175e+03 1.18944e+04 2.27496e+01 8.05179e+01 -8.88790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46547e+04 -1.50479e+04 -1.23582e+05 3.07557e+04 -9.28265e+04 Temperature Pressure (bar) Constr. rmsd 3.01225e+02 -2.34380e+00 1.91510e-04 DD step 141684999 load imb.: force 20.1% Step Time Lambda 141685000 2833700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15644e+03 1.20461e+04 2.22141e+01 7.29457e+01 -8.94822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.51312e+04 -1.23341e+05 3.06400e+04 -9.27014e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 -1.07096e+01 2.02007e-04 DD step 141689999 load imb.: force 24.4% Step Time Lambda 141690000 2833800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01182e+03 1.20498e+04 2.03247e+01 4.93624e+01 -8.99131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44207e+04 -1.49737e+04 -1.24176e+05 3.07106e+04 -9.34657e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 -8.45039e+01 1.94135e-04 DD step 141694999 load imb.: force 22.3% Step Time Lambda 141695000 2833900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16949e+03 1.18647e+04 1.91448e+01 5.64531e+01 -8.92905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41064e+04 -1.49725e+04 -1.23260e+05 3.02810e+04 -9.29786e+04 Temperature Pressure (bar) Constr. rmsd 2.96575e+02 -7.53776e+01 2.01662e-04 DD step 141699999 load imb.: force 24.7% Step Time Lambda 141700000 2834000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21667e+03 1.19460e+04 1.79589e+01 5.78115e+01 -8.98092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33699e+04 -1.51094e+04 -1.23050e+05 3.10995e+04 -9.19505e+04 Temperature Pressure (bar) Constr. rmsd 3.04592e+02 -5.28730e+01 2.06263e-04 DD step 141704999 load imb.: force 24.8% Step Time Lambda 141705000 2834100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97842e+03 1.19441e+04 1.87785e+01 4.54937e+01 -8.93042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37245e+04 -1.50315e+04 -1.23073e+05 3.05131e+04 -9.25603e+04 Temperature Pressure (bar) Constr. rmsd 2.98848e+02 -3.15064e+01 1.98711e-04 DD step 141709999 load imb.: force 25.0% Step Time Lambda 141710000 2834200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98082e+03 1.18866e+04 1.68686e+01 5.66247e+01 -8.94072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35192e+04 -1.50125e+04 -1.22998e+05 3.10048e+04 -9.19932e+04 Temperature Pressure (bar) Constr. rmsd 3.03664e+02 -7.25904e+01 2.05074e-04 DD step 141714999 load imb.: force 20.4% Step Time Lambda 141715000 2834300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01194e+03 1.18818e+04 1.44722e+01 6.48326e+01 -8.88132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38090e+04 -1.49413e+04 -1.22590e+05 3.08668e+04 -9.17237e+04 Temperature Pressure (bar) Constr. rmsd 3.02313e+02 -4.89432e+01 1.98028e-04 Writing checkpoint, step 141716815 at Sun Apr 5 06:39:02 2015 DD step 141719999 load imb.: force 25.3% Step Time Lambda 141720000 2834400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06089e+03 1.18388e+04 2.99728e+01 4.71215e+01 -8.90107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42929e+04 -1.50819e+04 -1.23409e+05 3.02570e+04 -9.31518e+04 Temperature Pressure (bar) Constr. rmsd 2.96340e+02 -6.97587e+01 2.04190e-04 DD step 141724999 load imb.: force 22.5% Step Time Lambda 141725000 2834500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15321e+03 1.18643e+04 1.86425e+01 7.52547e+01 -8.91470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43776e+04 -1.50552e+04 -1.23468e+05 3.08410e+04 -9.26275e+04 Temperature Pressure (bar) Constr. rmsd 3.02061e+02 1.42637e+02 1.92156e-04 DD step 141729999 load imb.: force 29.5% Step Time Lambda 141730000 2834600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10037e+03 1.20300e+04 1.59445e+01 6.23261e+01 -8.98099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38682e+04 -1.51085e+04 -1.23578e+05 3.07011e+04 -9.28769e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -2.93772e+00 1.97495e-04 DD step 141734999 load imb.: force 23.1% Step Time Lambda 141735000 2834700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97457e+03 1.20684e+04 9.51438e+00 8.12474e+01 -8.96113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41050e+04 -1.50571e+04 -1.23640e+05 3.02363e+04 -9.34034e+04 Temperature Pressure (bar) Constr. rmsd 2.96138e+02 3.61427e+01 2.20265e-04 DD step 141739999 load imb.: force 21.9% Step Time Lambda 141740000 2834800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09016e+03 1.19438e+04 5.10110e+00 6.77325e+01 -8.89239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41411e+04 -1.51180e+04 -1.23076e+05 3.01945e+04 -9.28818e+04 Temperature Pressure (bar) Constr. rmsd 2.95728e+02 1.33352e+01 1.89567e-04 DD step 141744999 load imb.: force 20.4% Step Time Lambda 141745000 2834900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95974e+03 1.18350e+04 1.15772e+01 7.90849e+01 -8.85983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41459e+04 -1.49379e+04 -1.22797e+05 3.05681e+04 -9.22286e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 4.46091e+01 1.88710e-04 DD step 141749999 load imb.: force 23.9% Step Time Lambda 141750000 2835000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02559e+03 1.17558e+04 1.73812e+01 6.82222e+01 -8.95382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35302e+04 -1.49674e+04 -1.23169e+05 3.02169e+04 -9.29520e+04 Temperature Pressure (bar) Constr. rmsd 2.95947e+02 7.97985e+01 1.98653e-04 DD step 141754999 load imb.: force 24.7% Step Time Lambda 141755000 2835100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92531e+03 1.18392e+04 1.98084e+01 5.84175e+01 -8.90662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32841e+04 -1.49352e+04 -1.22443e+05 3.02354e+04 -9.22074e+04 Temperature Pressure (bar) Constr. rmsd 2.96129e+02 -4.74583e+01 1.88999e-04 DD step 141759999 load imb.: force 24.2% Step Time Lambda 141760000 2835200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05308e+03 1.19062e+04 8.32344e+00 6.45507e+01 -8.93590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43519e+04 -1.50440e+04 -1.23723e+05 3.05340e+04 -9.31888e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 -1.16160e+00 1.95609e-04 DD step 141764999 load imb.: force 23.1% Step Time Lambda 141765000 2835300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91903e+03 1.20016e+04 1.50663e+01 5.70527e+01 -8.94843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34051e+04 -1.50800e+04 -1.22977e+05 3.09059e+04 -9.20707e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 9.65557e+00 2.01246e-04 DD step 141769999 load imb.: force 27.2% Step Time Lambda 141770000 2835400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02603e+03 1.22404e+04 7.50749e+00 4.62070e+01 -8.91367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38536e+04 -1.51722e+04 -1.22842e+05 3.02690e+04 -9.25733e+04 Temperature Pressure (bar) Constr. rmsd 2.96458e+02 -3.72966e+01 2.00091e-04 DD step 141774999 load imb.: force 20.5% Step Time Lambda 141775000 2835500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01185e+03 1.16747e+04 1.22809e+01 5.23617e+01 -8.95532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32610e+04 -1.50174e+04 -1.23080e+05 3.03474e+04 -9.27330e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 8.83957e+01 1.92898e-04 DD step 141779999 load imb.: force 23.1% Step Time Lambda 141780000 2835600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38472e+03 1.20054e+04 1.00838e+01 5.94172e+01 -8.91972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37599e+04 -1.52070e+04 -1.22704e+05 3.03435e+04 -9.23609e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 -2.46946e+01 1.90667e-04 DD step 141784999 load imb.: force 21.8% Step Time Lambda 141785000 2835700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10587e+03 1.19802e+04 2.79066e+01 6.53037e+01 -8.88691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38353e+04 -1.51331e+04 -1.22658e+05 3.05539e+04 -9.21044e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 -8.45066e+01 1.97560e-04 DD step 141789999 load imb.: force 20.2% Step Time Lambda 141790000 2835800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07236e+03 1.21256e+04 1.63962e+01 5.79297e+01 -8.95037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44737e+04 -1.51638e+04 -1.23869e+05 3.04887e+04 -9.33803e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 4.00601e+01 2.00513e-04 DD step 141794999 load imb.: force 23.2% Step Time Lambda 141795000 2835900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02359e+03 1.17315e+04 1.95595e+01 5.87823e+01 -8.90850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41399e+04 -1.49816e+04 -1.23373e+05 3.04454e+04 -9.29277e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 2.20738e+01 2.00077e-04 DD step 141799999 load imb.: force 22.8% Step Time Lambda 141800000 2836000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09886e+03 1.18581e+04 1.87042e+01 5.77076e+01 -9.01566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39735e+04 -1.50728e+04 -1.24170e+05 3.09026e+04 -9.32671e+04 Temperature Pressure (bar) Constr. rmsd 3.02663e+02 -4.24664e+01 1.93695e-04 DD step 141804999 load imb.: force 21.1% Step Time Lambda 141805000 2836100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07669e+03 1.19106e+04 1.75108e+01 7.23077e+01 -8.97464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43252e+04 -1.51399e+04 -1.24134e+05 3.01796e+04 -9.39549e+04 Temperature Pressure (bar) Constr. rmsd 2.95582e+02 -3.04807e+01 1.95574e-04 DD step 141809999 load imb.: force 21.1% Step Time Lambda 141810000 2836200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26371e+03 1.19949e+04 8.09664e+00 5.80620e+01 -8.95178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40458e+04 -1.52471e+04 -1.23486e+05 3.07092e+04 -9.27768e+04 Temperature Pressure (bar) Constr. rmsd 3.00769e+02 8.77194e+01 2.00734e-04 DD step 141814999 load imb.: force 24.0% Step Time Lambda 141815000 2836300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95905e+03 1.20436e+04 3.49043e+01 4.80795e+01 -8.90966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42343e+04 -1.49954e+04 -1.23241e+05 3.07974e+04 -9.24433e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 3.86163e+01 1.91099e-04 DD step 141819999 load imb.: force 26.7% Step Time Lambda 141820000 2836400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08323e+03 1.18211e+04 1.04995e+01 5.09649e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41659e+04 -1.49712e+04 -1.23458e+05 3.10101e+04 -9.24480e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 3.36821e+01 1.90051e-04 DD step 141824999 load imb.: force 21.4% Step Time Lambda 141825000 2836500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10318e+03 1.19291e+04 3.75648e+00 5.45290e+01 -8.88430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43569e+04 -1.49916e+04 -1.23101e+05 3.09881e+04 -9.21128e+04 Temperature Pressure (bar) Constr. rmsd 3.03501e+02 9.73193e+01 2.10239e-04 DD step 141829999 load imb.: force 21.9% Step Time Lambda 141830000 2836600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92411e+03 1.21043e+04 2.14933e+01 7.41350e+01 -8.93848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41458e+04 -1.49396e+04 -1.23346e+05 3.05566e+04 -9.27895e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 1.20544e+02 2.00925e-04 DD step 141834999 load imb.: force 19.1% Step Time Lambda 141835000 2836700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16950e+03 1.19224e+04 5.02712e+00 5.50479e+01 -8.96289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41398e+04 -1.51094e+04 -1.23726e+05 3.05400e+04 -9.31861e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -1.05073e+02 1.94411e-04 DD step 141839999 load imb.: force 24.2% Step Time Lambda 141840000 2836800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88033e+03 1.16785e+04 1.89072e+01 6.44521e+01 -8.87136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.49517e+04 -1.23012e+05 3.05278e+04 -9.24837e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 2.68555e+01 1.97866e-04 DD step 141844999 load imb.: force 23.5% Step Time Lambda 141845000 2836900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90040e+03 1.20496e+04 1.89511e+01 6.75185e+01 -8.89017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41023e+04 -1.50515e+04 -1.23019e+05 3.00321e+04 -9.29870e+04 Temperature Pressure (bar) Constr. rmsd 2.94138e+02 1.74109e+01 1.92475e-04 DD step 141849999 load imb.: force 21.3% Step Time Lambda 141850000 2837000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10284e+03 1.20046e+04 7.58374e+00 6.19500e+01 -8.89768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45521e+04 -1.51996e+04 -1.23552e+05 3.08552e+04 -9.26964e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 -8.48883e+00 1.93599e-04 DD step 141854999 load imb.: force 27.5% Step Time Lambda 141855000 2837100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97575e+03 1.18114e+04 1.36687e+01 5.83559e+01 -8.90906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39032e+04 -1.50556e+04 -1.23190e+05 3.08819e+04 -9.23084e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 4.37150e-01 2.01498e-04 DD step 141859999 load imb.: force 19.5% Step Time Lambda 141860000 2837200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14589e+03 1.17173e+04 2.64179e+01 7.05369e+01 -8.88434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36292e+04 -1.49347e+04 -1.22447e+05 3.09980e+04 -9.14492e+04 Temperature Pressure (bar) Constr. rmsd 3.03597e+02 2.45477e+01 1.99429e-04 DD step 141864999 load imb.: force 20.7% Step Time Lambda 141865000 2837300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88671e+03 1.20598e+04 7.38478e+00 8.43936e+01 -8.95262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41963e+04 -1.51100e+04 -1.23794e+05 3.04787e+04 -9.33155e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 -3.83948e+01 1.91943e-04 DD step 141869999 load imb.: force 23.9% Step Time Lambda 141870000 2837400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16510e+03 1.19347e+04 2.05097e+01 4.54244e+01 -8.91451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34193e+04 -1.50227e+04 -1.22421e+05 3.07217e+04 -9.16997e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 -6.14103e+01 1.91370e-04 DD step 141874999 load imb.: force 21.1% Step Time Lambda 141875000 2837500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00575e+03 1.18120e+04 2.33182e+01 6.50146e+01 -8.92150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35695e+04 -1.50777e+04 -1.22956e+05 3.06267e+04 -9.23294e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 4.59827e+01 1.86398e-04 DD step 141879999 load imb.: force 20.3% Step Time Lambda 141880000 2837600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13779e+03 1.18838e+04 1.64830e+01 3.70070e+01 -8.90290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39509e+04 -1.49767e+04 -1.22882e+05 3.07574e+04 -9.21242e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 9.78560e+00 1.97821e-04 DD step 141884999 load imb.: force 21.6% Step Time Lambda 141885000 2837700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00524e+03 1.17813e+04 1.27603e+01 6.65386e+01 -8.95663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33159e+04 -1.50717e+04 -1.23088e+05 3.07214e+04 -9.23667e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 -1.34697e+01 1.96682e-04 DD step 141889999 load imb.: force 24.7% Step Time Lambda 141890000 2837800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89449e+03 1.18817e+04 1.03758e+01 5.34763e+01 -8.95856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44005e+04 -1.51260e+04 -1.24272e+05 3.11189e+04 -9.31531e+04 Temperature Pressure (bar) Constr. rmsd 3.04782e+02 -3.30244e+01 1.97013e-04 DD step 141894999 load imb.: force 25.0% Step Time Lambda 141895000 2837900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24139e+03 1.16028e+04 2.70429e+01 4.39645e+01 -8.89268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32189e+04 -1.49533e+04 -1.22184e+05 3.04181e+04 -9.17658e+04 Temperature Pressure (bar) Constr. rmsd 2.97918e+02 1.74807e+01 1.89167e-04 DD step 141899999 load imb.: force 22.3% Step Time Lambda 141900000 2838000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03507e+03 1.18955e+04 2.60515e+01 5.41306e+01 -8.91030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37447e+04 -1.49823e+04 -1.22819e+05 3.06905e+04 -9.21287e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 -4.31182e+01 1.92834e-04 DD step 141904999 load imb.: force 22.8% Step Time Lambda 141905000 2838100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91544e+03 1.21136e+04 2.54839e+01 4.87367e+01 -8.93533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46567e+04 -1.51944e+04 -1.24101e+05 3.06294e+04 -9.34717e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 1.11866e+01 1.91456e-04 DD step 141909999 load imb.: force 28.6% Step Time Lambda 141910000 2838200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09456e+03 1.19239e+04 1.32836e+01 5.86717e+01 -8.96083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37442e+04 -1.50838e+04 -1.23346e+05 3.10363e+04 -9.23096e+04 Temperature Pressure (bar) Constr. rmsd 3.03973e+02 -1.08900e+01 1.90571e-04 DD step 141914999 load imb.: force 23.8% Step Time Lambda 141915000 2838300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11301e+03 1.19696e+04 1.82946e+01 8.35806e+01 -8.90734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42420e+04 -1.50439e+04 -1.23175e+05 3.05751e+04 -9.25997e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 9.85302e+00 1.96832e-04 DD step 141919999 load imb.: force 22.6% Step Time Lambda 141920000 2838400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17739e+03 1.19849e+04 2.05833e+01 7.40369e+01 -8.90380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36832e+04 -1.51559e+04 -1.22620e+05 3.05625e+04 -9.20577e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -2.97958e+01 1.90498e-04 DD step 141924999 load imb.: force 24.6% Step Time Lambda 141925000 2838500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97164e+03 1.19666e+04 2.46263e+01 5.45267e+01 -8.93101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41392e+04 -1.50605e+04 -1.23492e+05 3.05821e+04 -9.29104e+04 Temperature Pressure (bar) Constr. rmsd 2.99524e+02 1.77421e+01 2.02622e-04 DD step 141929999 load imb.: force 22.0% Step Time Lambda 141930000 2838600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18226e+03 1.20007e+04 2.28519e+01 4.75736e+01 -8.94776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41125e+04 -1.50722e+04 -1.23409e+05 3.13542e+04 -9.20547e+04 Temperature Pressure (bar) Constr. rmsd 3.07087e+02 -2.08028e+01 2.04137e-04 DD step 141934999 load imb.: force 20.8% Step Time Lambda 141935000 2838700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22596e+03 1.20560e+04 2.37946e+01 5.42432e+01 -8.88517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40187e+04 -1.51297e+04 -1.22640e+05 3.00335e+04 -9.26066e+04 Temperature Pressure (bar) Constr. rmsd 2.94151e+02 -1.21202e+02 1.94745e-04 DD step 141939999 load imb.: force 24.5% Step Time Lambda 141940000 2838800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94558e+03 1.18859e+04 9.78520e+00 6.18766e+01 -8.93568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44381e+04 -1.50516e+04 -1.23943e+05 3.06369e+04 -9.33065e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 5.87325e+01 2.00914e-04 DD step 141944999 load imb.: force 27.5% Step Time Lambda 141945000 2838900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85118e+03 1.17143e+04 2.45939e+01 5.73518e+01 -8.95412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37374e+04 -1.48521e+04 -1.23483e+05 3.03864e+04 -9.30969e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 -1.89249e+01 1.92752e-04 DD step 141949999 load imb.: force 22.0% Step Time Lambda 141950000 2839000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06719e+03 1.18813e+04 1.24445e+01 5.85964e+01 -8.88755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38516e+04 -1.50932e+04 -1.22801e+05 3.07314e+04 -9.20692e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 -6.15861e+01 2.05594e-04 DD step 141954999 load imb.: force 24.0% Step Time Lambda 141955000 2839100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05920e+03 1.17726e+04 2.20561e+01 4.89815e+01 -8.97248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39146e+04 -1.49472e+04 -1.23684e+05 3.04817e+04 -9.32020e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 -2.13879e+01 2.03200e-04 DD step 141959999 load imb.: force 24.7% Step Time Lambda 141960000 2839200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15867e+03 1.20778e+04 1.89871e+01 5.30723e+01 -8.95705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44024e+04 -1.53135e+04 -1.23978e+05 3.02208e+04 -9.37571e+04 Temperature Pressure (bar) Constr. rmsd 2.95985e+02 -1.96893e+01 1.95707e-04 DD step 141964999 load imb.: force 20.4% Step Time Lambda 141965000 2839300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07442e+03 1.20307e+04 7.29673e+00 7.56653e+01 -8.91548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43287e+04 -1.51526e+04 -1.23448e+05 3.03918e+04 -9.30562e+04 Temperature Pressure (bar) Constr. rmsd 2.97660e+02 -1.82320e+01 1.97244e-04 DD step 141969999 load imb.: force 22.9% Step Time Lambda 141970000 2839400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05320e+03 1.17694e+04 1.84138e+01 3.53548e+01 -8.91857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32697e+04 -1.49794e+04 -1.22558e+05 3.05856e+04 -9.19728e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -6.83508e+01 1.86550e-04 DD step 141974999 load imb.: force 21.7% Step Time Lambda 141975000 2839500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08165e+03 1.19570e+04 1.21490e+01 3.90462e+01 -8.89330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36759e+04 -1.49816e+04 -1.22501e+05 3.08671e+04 -9.16336e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 -4.75135e+01 2.04120e-04 DD step 141979999 load imb.: force 21.3% Step Time Lambda 141980000 2839600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05100e+03 1.20613e+04 1.19421e+01 5.13336e+01 -8.87605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44184e+04 -1.51196e+04 -1.23123e+05 3.08384e+04 -9.22845e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 1.20091e+02 2.16566e-04 DD step 141984999 load imb.: force 22.6% Step Time Lambda 141985000 2839700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12639e+03 1.20651e+04 2.91678e+01 5.08585e+01 -8.90000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36584e+04 -1.51391e+04 -1.22526e+05 3.04386e+04 -9.20872e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 -2.67785e+01 1.88268e-04 DD step 141989999 load imb.: force 21.2% Step Time Lambda 141990000 2839800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01661e+03 1.20208e+04 1.64798e+01 6.34572e+01 -8.94666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41226e+04 -1.50137e+04 -1.23486e+05 3.09956e+04 -9.24899e+04 Temperature Pressure (bar) Constr. rmsd 3.03574e+02 6.68864e+00 2.00672e-04 DD step 141994999 load imb.: force 23.9% Step Time Lambda 141995000 2839900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90713e+03 1.19201e+04 1.40299e+01 5.28192e+01 -8.89078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39993e+04 -1.50400e+04 -1.23053e+05 3.07049e+04 -9.23482e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 1.64914e+01 1.94256e-04 DD step 141999999 load imb.: force 18.7% Step Time Lambda 142000000 2840000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20010e+03 1.19655e+04 1.84250e+01 6.21788e+01 -8.97467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35537e+04 -1.51718e+04 -1.23226e+05 3.03891e+04 -9.28369e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 3.52458e+00 1.94334e-04 DD step 142004999 load imb.: force 25.6% Step Time Lambda 142005000 2840100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12978e+03 1.17589e+04 9.39355e+00 5.69507e+01 -8.94779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36082e+04 -1.49961e+04 -1.23127e+05 3.04054e+04 -9.27218e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 5.46832e+01 1.78511e-04 DD step 142009999 load imb.: force 25.5% Step Time Lambda 142010000 2840200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09380e+03 1.21517e+04 1.18311e+01 7.38964e+01 -8.94952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41130e+04 -1.52514e+04 -1.23528e+05 3.09031e+04 -9.26253e+04 Temperature Pressure (bar) Constr. rmsd 3.02668e+02 -5.76432e+01 2.09598e-04 DD step 142014999 load imb.: force 22.7% Step Time Lambda 142015000 2840300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05766e+03 1.19263e+04 1.56313e+01 6.44191e+01 -8.94694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37263e+04 -1.50959e+04 -1.23228e+05 3.08948e+04 -9.23328e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 -4.77330e+01 1.98826e-04 DD step 142019999 load imb.: force 26.7% Step Time Lambda 142020000 2840400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01454e+03 1.18646e+04 2.30428e+01 5.59916e+01 -8.92043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38117e+04 -1.49230e+04 -1.22981e+05 3.09242e+04 -9.20566e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 8.54468e+00 2.25955e-04 DD step 142024999 load imb.: force 24.0% Step Time Lambda 142025000 2840500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06104e+03 1.20451e+04 2.47735e+01 7.59307e+01 -8.98227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42854e+04 -1.51393e+04 -1.24041e+05 3.06161e+04 -9.34245e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 -1.97225e+01 1.97792e-04 DD step 142029999 load imb.: force 21.4% Step Time Lambda 142030000 2840600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03358e+03 1.19165e+04 1.16893e+01 8.03672e+01 -8.90234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42747e+04 -1.51198e+04 -1.23376e+05 3.08604e+04 -9.25154e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 -6.61730e+01 1.94657e-04 DD step 142034999 load imb.: force 25.8% Step Time Lambda 142035000 2840700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19321e+03 1.19320e+04 2.98481e+01 7.56798e+01 -8.95398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39542e+04 -1.51261e+04 -1.23389e+05 3.07106e+04 -9.26787e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 -4.95113e+01 2.00652e-04 DD step 142039999 load imb.: force 23.7% Step Time Lambda 142040000 2840800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05963e+03 1.19240e+04 2.22553e+01 5.27503e+01 -8.96629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40055e+04 -1.50253e+04 -1.23635e+05 3.03977e+04 -9.32374e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 -3.02831e+01 2.00038e-04 DD step 142044999 load imb.: force 21.7% Step Time Lambda 142045000 2840900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16737e+03 1.18859e+04 2.31025e+01 5.62185e+01 -8.86928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39873e+04 -1.51890e+04 -1.22736e+05 3.10154e+04 -9.17211e+04 Temperature Pressure (bar) Constr. rmsd 3.03768e+02 -3.34524e+01 2.11417e-04 DD step 142049999 load imb.: force 25.4% Step Time Lambda 142050000 2841000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27732e+03 1.19920e+04 1.68733e+01 5.81644e+01 -8.91076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38968e+04 -1.50845e+04 -1.22745e+05 3.09391e+04 -9.18055e+04 Temperature Pressure (bar) Constr. rmsd 3.03020e+02 2.65436e+01 2.06335e-04 DD step 142054999 load imb.: force 24.6% Step Time Lambda 142055000 2841100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32038e+03 1.16252e+04 8.23583e+00 7.30820e+01 -8.96175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32623e+04 -1.49464e+04 -1.22799e+05 3.07346e+04 -9.20646e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 -7.00615e+00 1.90024e-04 DD step 142059999 load imb.: force 21.7% Step Time Lambda 142060000 2841200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16396e+03 1.18839e+04 1.80896e+01 5.88108e+01 -8.98787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39260e+04 -1.49806e+04 -1.23661e+05 3.07214e+04 -9.29392e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -3.65220e+01 1.97833e-04 DD step 142064999 load imb.: force 26.4% Step Time Lambda 142065000 2841300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06718e+03 1.19198e+04 2.69744e+01 6.34152e+01 -8.91539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38654e+04 -1.49085e+04 -1.22850e+05 3.03381e+04 -9.25123e+04 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 -1.18138e+01 2.00032e-04 DD step 142069999 load imb.: force 21.2% Step Time Lambda 142070000 2841400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20138e+03 1.18361e+04 2.55099e+01 8.13694e+01 -8.94699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41225e+04 -1.51489e+04 -1.23597e+05 3.05516e+04 -9.30453e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 7.22006e+01 1.98426e-04 DD step 142074999 load imb.: force 24.4% Step Time Lambda 142075000 2841500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18557e+03 1.20076e+04 1.75993e+01 4.41116e+01 -8.94410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42773e+04 -1.51112e+04 -1.23575e+05 3.07520e+04 -9.28226e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 -6.32619e+00 2.07242e-04 DD step 142079999 load imb.: force 20.3% Step Time Lambda 142080000 2841600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20270e+03 1.20056e+04 1.34315e+01 5.13572e+01 -8.93553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44168e+04 -1.52136e+04 -1.23713e+05 3.08082e+04 -9.29044e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 2.77769e+01 2.07064e-04 DD step 142084999 load imb.: force 22.2% Step Time Lambda 142085000 2841700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87844e+03 1.17872e+04 4.05228e+01 5.46483e+01 -8.96125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37375e+04 -1.50190e+04 -1.23608e+05 3.10068e+04 -9.26014e+04 Temperature Pressure (bar) Constr. rmsd 3.03684e+02 -6.72228e+01 1.95768e-04 DD step 142089999 load imb.: force 23.0% Step Time Lambda 142090000 2841800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12505e+03 1.20375e+04 1.46063e+01 7.64118e+01 -8.96773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41856e+04 -1.51069e+04 -1.23716e+05 3.07291e+04 -9.29873e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 4.99319e+01 2.04128e-04 DD step 142094999 load imb.: force 22.5% Step Time Lambda 142095000 2841900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12695e+03 1.19377e+04 1.67202e+01 4.43168e+01 -8.99671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39233e+04 -1.50932e+04 -1.23858e+05 3.13213e+04 -9.25366e+04 Temperature Pressure (bar) Constr. rmsd 3.06764e+02 -5.82995e+01 2.02814e-04 DD step 142099999 load imb.: force 24.0% Step Time Lambda 142100000 2842000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11997e+03 1.18616e+04 2.04414e+01 8.04951e+01 -8.95928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39292e+04 -1.50259e+04 -1.23465e+05 3.09602e+04 -9.25052e+04 Temperature Pressure (bar) Constr. rmsd 3.03228e+02 1.05391e+02 2.02032e-04 DD step 142104999 load imb.: force 23.0% Step Time Lambda 142105000 2842100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87562e+03 1.19222e+04 9.62642e+00 6.43093e+01 -8.92317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38478e+04 -1.48637e+04 -1.23071e+05 3.05285e+04 -9.25430e+04 Temperature Pressure (bar) Constr. rmsd 2.98999e+02 -3.73600e+01 1.95733e-04 DD step 142109999 load imb.: force 21.3% Step Time Lambda 142110000 2842200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04135e+03 1.19756e+04 1.54578e+01 7.84529e+01 -8.88663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40366e+04 -1.50656e+04 -1.22858e+05 3.05118e+04 -9.23458e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 5.15214e+01 2.01075e-04 DD step 142114999 load imb.: force 24.1% Step Time Lambda 142115000 2842300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99920e+03 1.19105e+04 2.01247e+01 6.48527e+01 -8.93274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37613e+04 -1.50393e+04 -1.23133e+05 3.02963e+04 -9.28370e+04 Temperature Pressure (bar) Constr. rmsd 2.96726e+02 1.24934e+01 1.95955e-04 DD step 142119999 load imb.: force 24.8% Step Time Lambda 142120000 2842400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18831e+03 1.19449e+04 1.18397e+01 7.11127e+01 -8.90701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41299e+04 -1.50881e+04 -1.23072e+05 3.03949e+04 -9.26771e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 -3.17694e+01 1.87880e-04 DD step 142124999 load imb.: force 22.3% Step Time Lambda 142125000 2842500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08352e+03 1.19782e+04 7.88280e+00 5.82384e+01 -8.90043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42602e+04 -1.51320e+04 -1.23269e+05 3.02616e+04 -9.30070e+04 Temperature Pressure (bar) Constr. rmsd 2.96386e+02 -1.02353e+01 1.94482e-04 DD step 142129999 load imb.: force 24.5% Step Time Lambda 142130000 2842600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24187e+03 1.21358e+04 3.01331e+01 6.21271e+01 -8.94739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.52097e+04 -1.23670e+05 3.04132e+04 -9.32567e+04 Temperature Pressure (bar) Constr. rmsd 2.97870e+02 -7.88448e+00 2.05277e-04 DD step 142134999 load imb.: force 21.6% Step Time Lambda 142135000 2842700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01396e+03 1.18581e+04 1.82341e+01 6.09214e+01 -8.91045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39832e+04 -1.49752e+04 -1.23112e+05 3.03559e+04 -9.27558e+04 Temperature Pressure (bar) Constr. rmsd 2.97309e+02 -5.45101e+01 1.92685e-04 DD step 142139999 load imb.: force 23.0% Step Time Lambda 142140000 2842800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93268e+03 1.20448e+04 1.02538e+01 4.36513e+01 -8.91419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40534e+04 -1.50677e+04 -1.23232e+05 3.05466e+04 -9.26849e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 4.37553e+01 1.88830e-04 DD step 142144999 load imb.: force 23.2% Step Time Lambda 142145000 2842900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00500e+03 1.18373e+04 9.38821e+00 5.92019e+01 -8.90078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41221e+04 -1.48299e+04 -1.23049e+05 3.11760e+04 -9.18728e+04 Temperature Pressure (bar) Constr. rmsd 3.05341e+02 8.88357e+01 2.06974e-04 DD step 142149999 load imb.: force 22.9% Step Time Lambda 142150000 2843000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12353e+03 1.18887e+04 8.71700e+00 8.53637e+01 -8.89915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43101e+04 -1.50151e+04 -1.23210e+05 3.02834e+04 -9.29269e+04 Temperature Pressure (bar) Constr. rmsd 2.96599e+02 -6.87065e+01 1.97340e-04 DD step 142154999 load imb.: force 22.2% Step Time Lambda 142155000 2843100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00371e+03 1.18799e+04 2.85595e+01 5.08503e+01 -8.91029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45796e+04 -1.50941e+04 -1.23814e+05 3.07314e+04 -9.30822e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 2.14446e+01 1.96301e-04 DD step 142159999 load imb.: force 22.4% Step Time Lambda 142160000 2843200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03837e+03 1.19792e+04 1.46420e+01 6.97078e+01 -8.96704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36292e+04 -1.50872e+04 -1.23285e+05 3.03554e+04 -9.29295e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 -3.64024e+01 1.81117e-04 DD step 142164999 load imb.: force 27.7% Step Time Lambda 142165000 2843300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04066e+03 1.19062e+04 1.71339e+01 7.58293e+01 -8.89450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39960e+04 -1.50120e+04 -1.22913e+05 3.04496e+04 -9.24636e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 -5.23270e+01 2.10025e-04 DD step 142169999 load imb.: force 18.8% Step Time Lambda 142170000 2843400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22747e+03 1.17157e+04 1.81191e+01 4.87266e+01 -8.99912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40667e+04 -1.50256e+04 -1.24073e+05 3.05950e+04 -9.34784e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 2.76255e+01 2.06922e-04 DD step 142174999 load imb.: force 20.2% Step Time Lambda 142175000 2843500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08543e+03 1.19691e+04 1.35205e+01 5.33935e+01 -8.96000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39325e+04 -1.50117e+04 -1.23423e+05 3.02229e+04 -9.31998e+04 Temperature Pressure (bar) Constr. rmsd 2.96006e+02 6.69927e+01 1.95682e-04 DD step 142179999 load imb.: force 23.0% Step Time Lambda 142180000 2843600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14791e+03 1.17298e+04 1.38647e+01 8.46250e+01 -8.96393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44616e+04 -1.50223e+04 -1.24147e+05 3.08250e+04 -9.33220e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 3.39927e+01 1.91425e-04 Writing checkpoint, step 142181455 at Sun Apr 5 06:54:02 2015 DD step 142184999 load imb.: force 23.3% Step Time Lambda 142185000 2843700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12492e+03 1.20432e+04 2.64595e+01 5.09708e+01 -9.00560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38674e+04 -1.49242e+04 -1.23602e+05 3.05933e+04 -9.30088e+04 Temperature Pressure (bar) Constr. rmsd 2.99634e+02 -2.50561e+01 1.95041e-04 DD step 142189999 load imb.: force 21.8% Step Time Lambda 142190000 2843800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96370e+03 1.19294e+04 1.76131e+01 5.43016e+01 -8.94150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41172e+04 -1.51363e+04 -1.23703e+05 3.09120e+04 -9.27914e+04 Temperature Pressure (bar) Constr. rmsd 3.02756e+02 -4.50361e+01 1.88194e-04 DD step 142194999 load imb.: force 20.8% Step Time Lambda 142195000 2843900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24098e+03 1.18605e+04 1.92979e+01 8.57683e+01 -8.92391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37513e+04 -1.50863e+04 -1.22870e+05 3.04941e+04 -9.23761e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 -2.62458e-01 1.97735e-04 DD step 142199999 load imb.: force 19.8% Step Time Lambda 142200000 2844000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09652e+03 1.21614e+04 3.11441e+01 5.17317e+01 -8.91228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46285e+04 -1.52648e+04 -1.23675e+05 3.06678e+04 -9.30075e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -4.29343e+01 1.96642e-04 DD step 142204999 load imb.: force 24.6% Step Time Lambda 142205000 2844100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17333e+03 1.19159e+04 2.23578e+01 5.36146e+01 -8.92181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.51341e+04 -1.23245e+05 3.05314e+04 -9.27135e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 -5.34947e+01 1.98018e-04 DD step 142209999 load imb.: force 22.0% Step Time Lambda 142210000 2844200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09721e+03 1.19550e+04 7.49989e+00 5.88234e+01 -8.93515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.51421e+04 -1.23886e+05 3.05006e+04 -9.33855e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 2.18743e+01 1.85063e-04 DD step 142214999 load imb.: force 25.7% Step Time Lambda 142215000 2844300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13139e+03 1.18312e+04 1.63884e+01 6.79368e+01 -8.98930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32423e+04 -1.49490e+04 -1.23037e+05 3.05056e+04 -9.25319e+04 Temperature Pressure (bar) Constr. rmsd 2.98775e+02 -4.26324e+01 1.95075e-04 DD step 142219999 load imb.: force 23.1% Step Time Lambda 142220000 2844400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06724e+03 1.17818e+04 2.69748e+01 5.85009e+01 -8.94737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31319e+04 -1.49448e+04 -1.22616e+05 3.06790e+04 -9.19369e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 6.37097e+01 1.93108e-04 DD step 142224999 load imb.: force 21.2% Step Time Lambda 142225000 2844500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01326e+03 1.16089e+04 1.64924e+01 6.40235e+01 -8.98718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36909e+04 -1.48384e+04 -1.23698e+05 3.04998e+04 -9.31986e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 -5.99658e+01 1.96926e-04 DD step 142229999 load imb.: force 24.3% Step Time Lambda 142230000 2844600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15400e+03 1.16924e+04 1.45538e+01 4.42352e+01 -8.91909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37736e+04 -1.50523e+04 -1.23112e+05 3.09703e+04 -9.21414e+04 Temperature Pressure (bar) Constr. rmsd 3.03326e+02 3.36265e+01 2.04818e-04 DD step 142234999 load imb.: force 23.7% Step Time Lambda 142235000 2844700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05523e+03 1.20111e+04 1.83234e+01 5.00491e+01 -8.91696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38588e+04 -1.50843e+04 -1.22978e+05 3.08323e+04 -9.21457e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 -2.40817e+01 2.03559e-04 DD step 142239999 load imb.: force 20.6% Step Time Lambda 142240000 2844800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97710e+03 1.18105e+04 1.44023e+01 5.16029e+01 -8.93246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39733e+04 -1.49731e+04 -1.23417e+05 3.01866e+04 -9.32309e+04 Temperature Pressure (bar) Constr. rmsd 2.95650e+02 -1.12628e+02 1.91818e-04 DD step 142244999 load imb.: force 24.3% Step Time Lambda 142245000 2844900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05701e+03 1.20031e+04 1.20283e+01 4.59462e+01 -8.92495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48624e+04 -1.50981e+04 -1.24092e+05 3.06145e+04 -9.34774e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 -2.15697e+01 1.93591e-04 DD step 142249999 load imb.: force 21.1% Step Time Lambda 142250000 2845000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06819e+03 1.18342e+04 1.85054e+01 4.93308e+01 -8.88400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42945e+04 -1.49940e+04 -1.23158e+05 3.07787e+04 -9.23796e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 -3.03689e+01 2.07381e-04 DD step 142254999 load imb.: force 23.8% Step Time Lambda 142255000 2845100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23267e+03 1.20057e+04 1.37554e+01 6.21888e+01 -8.93988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42453e+04 -1.50053e+04 -1.23335e+05 3.05387e+04 -9.27964e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 -1.61166e+01 2.01679e-04 DD step 142259999 load imb.: force 24.3% Step Time Lambda 142260000 2845200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21396e+03 1.17564e+04 1.52855e+01 7.19541e+01 -8.96369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40257e+04 -1.50460e+04 -1.23651e+05 3.08149e+04 -9.28361e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 3.78647e+01 1.89666e-04 DD step 142264999 load imb.: force 24.0% Step Time Lambda 142265000 2845300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03692e+03 1.18306e+04 1.67968e+01 4.81161e+01 -8.98698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34278e+04 -1.49864e+04 -1.23352e+05 3.00390e+04 -9.33125e+04 Temperature Pressure (bar) Constr. rmsd 2.94206e+02 6.53669e+01 1.93137e-04 DD step 142269999 load imb.: force 23.0% Step Time Lambda 142270000 2845400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13153e+03 1.17950e+04 1.20265e+01 5.09493e+01 -8.91625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.49680e+04 -1.23111e+05 3.05032e+04 -9.26076e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 -7.53768e+01 1.95897e-04 DD step 142274999 load imb.: force 25.6% Step Time Lambda 142275000 2845500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02986e+03 1.22088e+04 5.35987e+00 6.99062e+01 -8.96301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.50958e+04 -1.23699e+05 3.03139e+04 -9.33847e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 1.37037e+01 2.03413e-04 DD step 142279999 load imb.: force 23.0% Step Time Lambda 142280000 2845600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03379e+03 1.18270e+04 1.20957e+01 5.53508e+01 -8.92397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37739e+04 -1.50626e+04 -1.23148e+05 3.04961e+04 -9.26518e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 3.70579e+01 1.89389e-04 DD step 142284999 load imb.: force 19.9% Step Time Lambda 142285000 2845700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95899e+03 1.19624e+04 1.55558e+01 6.65337e+01 -8.94966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43576e+04 -1.50464e+04 -1.23897e+05 3.08493e+04 -9.30478e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 4.06018e+01 1.97348e-04 DD step 142289999 load imb.: force 23.5% Step Time Lambda 142290000 2845800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96493e+03 1.19131e+04 1.56807e+01 6.85482e+01 -8.95550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37457e+04 -1.49619e+04 -1.23300e+05 3.07575e+04 -9.25428e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 -4.41503e+01 1.88120e-04 DD step 142294999 load imb.: force 22.1% Step Time Lambda 142295000 2845900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96851e+03 1.21315e+04 1.57526e+01 5.72608e+01 -8.94472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38838e+04 -1.51434e+04 -1.23301e+05 3.04286e+04 -9.28728e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -7.66665e+00 1.87020e-04 DD step 142299999 load imb.: force 22.4% Step Time Lambda 142300000 2846000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79802e+03 1.18503e+04 2.84998e+01 6.98038e+01 -8.91142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41008e+04 -1.48962e+04 -1.23365e+05 3.04517e+04 -9.29129e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -1.42104e+01 1.89352e-04 DD step 142304999 load imb.: force 28.0% Step Time Lambda 142305000 2846100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02338e+03 1.18369e+04 1.66386e+01 6.52174e+01 -8.92021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41297e+04 -1.50119e+04 -1.23402e+05 3.09386e+04 -9.24630e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 3.94055e+01 2.01704e-04 DD step 142309999 load imb.: force 21.3% Step Time Lambda 142310000 2846200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91592e+03 1.18665e+04 1.32066e+01 6.28086e+01 -8.96755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40928e+04 -1.48694e+04 -1.23779e+05 3.06747e+04 -9.31045e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 1.32757e+02 2.12556e-04 DD step 142314999 load imb.: force 20.6% Step Time Lambda 142315000 2846300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18026e+03 1.18862e+04 1.06607e+01 5.11482e+01 -8.92803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37945e+04 -1.50610e+04 -1.23007e+05 2.99966e+04 -9.30108e+04 Temperature Pressure (bar) Constr. rmsd 2.93790e+02 -4.75530e+01 1.93486e-04 DD step 142319999 load imb.: force 25.6% Step Time Lambda 142320000 2846400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13627e+03 1.17896e+04 2.04186e+01 7.10917e+01 -8.93778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40475e+04 -1.52052e+04 -1.23613e+05 3.07972e+04 -9.28159e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 2.96907e+01 2.06209e-04 DD step 142324999 load imb.: force 20.7% Step Time Lambda 142325000 2846500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95967e+03 1.18230e+04 1.69136e+01 5.85165e+01 -8.97265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33370e+04 -1.49285e+04 -1.23134e+05 3.07741e+04 -9.23599e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 1.79827e+01 1.99650e-04 DD step 142329999 load imb.: force 23.2% Step Time Lambda 142330000 2846600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06241e+03 1.16608e+04 1.75797e+01 4.71340e+01 -8.89368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39786e+04 -1.49542e+04 -1.23082e+05 3.06580e+04 -9.24236e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 5.62507e+01 2.02207e-04 DD step 142334999 load imb.: force 23.6% Step Time Lambda 142335000 2846700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00098e+03 1.16768e+04 1.75850e+01 4.40280e+01 -8.94392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34472e+04 -1.48188e+04 -1.22966e+05 3.03050e+04 -9.26608e+04 Temperature Pressure (bar) Constr. rmsd 2.96811e+02 6.91381e+00 2.06933e-04 DD step 142339999 load imb.: force 21.4% Step Time Lambda 142340000 2846800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97983e+03 1.19976e+04 2.60174e+01 7.09034e+01 -8.87133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43179e+04 -1.51128e+04 -1.23070e+05 3.08442e+04 -9.22255e+04 Temperature Pressure (bar) Constr. rmsd 3.02091e+02 3.56920e+01 2.16378e-04 DD step 142344999 load imb.: force 20.2% Step Time Lambda 142345000 2846900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94463e+03 1.18674e+04 2.31185e+01 5.19304e+01 -8.86598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45923e+04 -1.48385e+04 -1.23203e+05 3.01785e+04 -9.30250e+04 Temperature Pressure (bar) Constr. rmsd 2.95571e+02 -2.64024e+01 1.88981e-04 DD step 142349999 load imb.: force 22.5% Step Time Lambda 142350000 2847000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15994e+03 1.19805e+04 1.82782e+01 6.05088e+01 -8.95400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38663e+04 -1.51614e+04 -1.23348e+05 3.05654e+04 -9.27831e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 4.76398e+01 2.08134e-04 DD step 142354999 load imb.: force 27.6% Step Time Lambda 142355000 2847100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11682e+03 1.20236e+04 5.54855e+00 6.85861e+01 -8.92309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42825e+04 -1.52079e+04 -1.23507e+05 3.05505e+04 -9.29563e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 8.78742e+01 1.96177e-04 DD step 142359999 load imb.: force 22.0% Step Time Lambda 142360000 2847200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96921e+03 1.18584e+04 1.03090e+01 5.82185e+01 -8.97490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44760e+04 -1.48971e+04 -1.24226e+05 3.08050e+04 -9.34210e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 -3.82872e+01 1.99503e-04 DD step 142364999 load imb.: force 25.6% Step Time Lambda 142365000 2847300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02394e+03 1.18761e+04 3.49682e+01 5.80341e+01 -8.93183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33549e+04 -1.49078e+04 -1.22588e+05 3.04584e+04 -9.21295e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 -7.68829e+01 1.82201e-04 DD step 142369999 load imb.: force 23.8% Step Time Lambda 142370000 2847400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94233e+03 1.16745e+04 1.87968e+01 5.30380e+01 -8.93990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43640e+04 -1.49875e+04 -1.24062e+05 3.03626e+04 -9.36992e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 1.49816e+02 1.95931e-04 DD step 142374999 load imb.: force 21.1% Step Time Lambda 142375000 2847500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07291e+03 1.19120e+04 1.59091e+01 5.72688e+01 -8.92926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38669e+04 -1.50451e+04 -1.23146e+05 3.07414e+04 -9.24050e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 -1.62018e+02 1.84526e-04 DD step 142379999 load imb.: force 22.9% Step Time Lambda 142380000 2847600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12172e+03 1.19254e+04 1.75170e+01 5.66029e+01 -8.95167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39883e+04 -1.51100e+04 -1.23494e+05 3.09267e+04 -9.25671e+04 Temperature Pressure (bar) Constr. rmsd 3.02899e+02 8.47733e+01 2.05940e-04 DD step 142384999 load imb.: force 22.1% Step Time Lambda 142385000 2847700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29770e+03 1.19866e+04 1.50167e+01 6.97270e+01 -8.94369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39205e+04 -1.50945e+04 -1.23083e+05 3.08428e+04 -9.22401e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 -5.80261e+01 2.03616e-04 DD step 142389999 load imb.: force 22.8% Step Time Lambda 142390000 2847800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16305e+03 1.19910e+04 1.56724e+01 5.82863e+01 -8.90183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42214e+04 -1.51300e+04 -1.23142e+05 3.07620e+04 -9.23797e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 -2.86831e+01 1.91477e-04 DD step 142394999 load imb.: force 29.5% Step Time Lambda 142395000 2847900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12433e+03 1.19355e+04 1.64313e+01 5.93985e+01 -8.92815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38902e+04 -1.51827e+04 -1.23219e+05 3.03155e+04 -9.29033e+04 Temperature Pressure (bar) Constr. rmsd 2.96913e+02 -4.99997e+01 1.88551e-04 DD step 142399999 load imb.: force 24.4% Step Time Lambda 142400000 2848000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07303e+03 1.19973e+04 2.62262e+01 5.25569e+01 -8.87524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46849e+04 -1.50047e+04 -1.23293e+05 3.06416e+04 -9.26513e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 3.32883e-01 1.90340e-04 DD step 142404999 load imb.: force 23.3% Step Time Lambda 142405000 2848100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87334e+03 1.19381e+04 1.84441e+01 7.02811e+01 -8.90722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.50080e+04 -1.23679e+05 3.10195e+04 -9.26591e+04 Temperature Pressure (bar) Constr. rmsd 3.03809e+02 2.09650e+01 1.98987e-04 DD step 142409999 load imb.: force 22.2% Step Time Lambda 142410000 2848200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97477e+03 1.19132e+04 9.27444e+00 4.52041e+01 -8.97790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38730e+04 -1.50394e+04 -1.23749e+05 3.06536e+04 -9.30953e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -1.21016e+02 1.93999e-04 DD step 142414999 load imb.: force 23.7% Step Time Lambda 142415000 2848300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13580e+03 1.20017e+04 1.85881e+01 5.70871e+01 -8.91254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35086e+04 -1.49792e+04 -1.22400e+05 3.07764e+04 -9.16238e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 8.17362e+01 2.01078e-04 DD step 142419999 load imb.: force 23.5% Step Time Lambda 142420000 2848400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21190e+03 1.18729e+04 2.44918e+01 8.69312e+01 -8.98355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39191e+04 -1.50034e+04 -1.23562e+05 3.05300e+04 -9.30317e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 1.27511e+02 2.01046e-04 DD step 142424999 load imb.: force 23.7% Step Time Lambda 142425000 2848500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99003e+03 1.19023e+04 9.91085e+00 5.80279e+01 -8.93554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42044e+04 -1.49792e+04 -1.23579e+05 3.10577e+04 -9.25210e+04 Temperature Pressure (bar) Constr. rmsd 3.04183e+02 -4.07842e+01 1.97278e-04 DD step 142429999 load imb.: force 20.4% Step Time Lambda 142430000 2848600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96668e+03 1.16411e+04 1.54096e+01 6.17456e+01 -8.94250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38526e+04 -1.48878e+04 -1.23480e+05 3.03239e+04 -9.31565e+04 Temperature Pressure (bar) Constr. rmsd 2.96995e+02 -7.13649e+00 1.95597e-04 DD step 142434999 load imb.: force 21.2% Step Time Lambda 142435000 2848700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11102e+03 1.19906e+04 1.09910e+01 5.64370e+01 -8.95567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40662e+04 -1.52297e+04 -1.23684e+05 3.09510e+04 -9.27326e+04 Temperature Pressure (bar) Constr. rmsd 3.03137e+02 -1.74004e+01 1.95218e-04 DD step 142439999 load imb.: force 21.7% Step Time Lambda 142440000 2848800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17458e+03 1.17637e+04 2.04573e+01 6.41294e+01 -9.00707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49557e+04 -1.50609e+04 -1.25064e+05 3.02618e+04 -9.48026e+04 Temperature Pressure (bar) Constr. rmsd 2.96387e+02 1.55143e+01 1.96561e-04 DD step 142444999 load imb.: force 24.6% Step Time Lambda 142445000 2848900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10213e+03 1.20077e+04 1.46627e+01 4.01756e+01 -8.90554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37749e+04 -1.50830e+04 -1.22749e+05 3.09381e+04 -9.18107e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 -1.20721e+01 1.93297e-04 DD step 142449999 load imb.: force 22.5% Step Time Lambda 142450000 2849000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08845e+03 1.17765e+04 1.71637e+01 6.40088e+01 -8.92806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37373e+04 -1.50258e+04 -1.23098e+05 3.07281e+04 -9.23696e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 1.19396e+01 1.93505e-04 DD step 142454999 load imb.: force 25.9% Step Time Lambda 142455000 2849100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06043e+03 1.21202e+04 1.25616e+01 5.50071e+01 -8.93568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.49745e+04 -1.23567e+05 3.01679e+04 -9.33995e+04 Temperature Pressure (bar) Constr. rmsd 2.95467e+02 1.39585e+01 1.98104e-04 DD step 142459999 load imb.: force 24.2% Step Time Lambda 142460000 2849200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22915e+03 1.16803e+04 1.85608e+01 6.79515e+01 -8.94201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41497e+04 -1.50886e+04 -1.23662e+05 3.08193e+04 -9.28432e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 2.03022e+01 2.08978e-04 DD step 142464999 load imb.: force 21.8% Step Time Lambda 142465000 2849300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95652e+03 1.18257e+04 1.40406e+01 7.73600e+01 -8.93603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36215e+04 -1.49668e+04 -1.23075e+05 3.00733e+04 -9.30017e+04 Temperature Pressure (bar) Constr. rmsd 2.94541e+02 -1.09308e+02 1.83064e-04 DD step 142469999 load imb.: force 22.0% Step Time Lambda 142470000 2849400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05234e+03 1.22639e+04 1.82263e+01 6.64543e+01 -8.90018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46938e+04 -1.52631e+04 -1.23558e+05 3.09421e+04 -9.26157e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 -3.94728e+01 2.10034e-04 DD step 142474999 load imb.: force 22.9% Step Time Lambda 142475000 2849500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08944e+03 1.19149e+04 2.20009e+01 5.14374e+01 -8.92957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37606e+04 -1.49653e+04 -1.22944e+05 3.06265e+04 -9.23174e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 4.98327e+01 1.92948e-04 DD step 142479999 load imb.: force 20.1% Step Time Lambda 142480000 2849600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00043e+03 1.21185e+04 2.45977e+01 7.45048e+01 -8.94995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.52019e+04 -1.24068e+05 3.04166e+04 -9.36517e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 -5.11858e+00 1.87483e-04 DD step 142484999 load imb.: force 22.2% Step Time Lambda 142485000 2849700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97267e+03 1.19490e+04 3.32201e+01 7.63216e+01 -8.96947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41699e+04 -1.50612e+04 -1.23895e+05 3.07572e+04 -9.31374e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 1.52524e+02 1.94095e-04 DD step 142489999 load imb.: force 25.2% Step Time Lambda 142490000 2849800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87920e+03 1.18532e+04 1.26323e+01 5.70843e+01 -8.91024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32417e+04 -1.48615e+04 -1.22404e+05 3.08577e+04 -9.15458e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 -1.30201e+01 2.06790e-04 DD step 142494999 load imb.: force 22.3% Step Time Lambda 142495000 2849900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97462e+03 1.18863e+04 9.87889e+00 6.38571e+01 -8.94207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37117e+04 -1.50542e+04 -1.23252e+05 3.03102e+04 -9.29418e+04 Temperature Pressure (bar) Constr. rmsd 2.96862e+02 2.61367e+01 1.97855e-04 DD step 142499999 load imb.: force 21.5% Step Time Lambda 142500000 2850000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03044e+03 1.17795e+04 1.83933e+01 5.17853e+01 -8.97114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36599e+04 -1.50315e+04 -1.23523e+05 3.06052e+04 -9.29174e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 4.71297e+01 2.06233e-04 DD step 142504999 load imb.: force 24.3% Step Time Lambda 142505000 2850100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35419e+03 1.18965e+04 3.53423e+01 6.75354e+01 -8.91815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39738e+04 -1.50568e+04 -1.22859e+05 3.04556e+04 -9.24029e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 3.76945e+01 1.94137e-04 DD step 142509999 load imb.: force 20.9% Step Time Lambda 142510000 2850200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07879e+03 1.19249e+04 1.60773e+01 7.40212e+01 -8.90784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40281e+04 -1.49250e+04 -1.22938e+05 3.05107e+04 -9.24271e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 6.26191e+01 1.93050e-04 DD step 142514999 load imb.: force 20.2% Step Time Lambda 142515000 2850300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11795e+03 1.16824e+04 2.31086e+01 7.31081e+01 -8.94189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35405e+04 -1.49568e+04 -1.23020e+05 3.05004e+04 -9.25192e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -8.18519e+01 1.90918e-04 DD step 142519999 load imb.: force 22.6% Step Time Lambda 142520000 2850400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09426e+03 1.19378e+04 1.61713e+01 3.87895e+01 -8.93642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35428e+04 -1.49759e+04 -1.22796e+05 3.07827e+04 -9.20132e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 -3.85557e+01 2.00427e-04 DD step 142524999 load imb.: force 26.1% Step Time Lambda 142525000 2850500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08626e+03 1.19250e+04 8.39641e+00 6.10094e+01 -8.87399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.50797e+04 -1.23197e+05 3.11513e+04 -9.20461e+04 Temperature Pressure (bar) Constr. rmsd 3.05100e+02 2.46350e+01 2.08490e-04 DD step 142529999 load imb.: force 24.2% Step Time Lambda 142530000 2850600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97065e+03 1.17552e+04 3.09573e+01 7.27575e+01 -8.91266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36289e+04 -1.50606e+04 -1.22987e+05 3.02360e+04 -9.27506e+04 Temperature Pressure (bar) Constr. rmsd 2.96134e+02 -3.90928e+01 1.93158e-04 DD step 142534999 load imb.: force 21.9% Step Time Lambda 142535000 2850700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91856e+03 1.16440e+04 1.62248e+01 4.40783e+01 -8.95651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30617e+04 -1.47843e+04 -1.22788e+05 3.05779e+04 -9.22105e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -2.67271e+01 2.07560e-04 DD step 142539999 load imb.: force 24.9% Step Time Lambda 142540000 2850800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16948e+03 1.17986e+04 3.11943e+01 6.59693e+01 -8.94165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40436e+04 -1.50766e+04 -1.23472e+05 3.04974e+04 -9.29741e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 -2.17225e+01 2.05211e-04 DD step 142544999 load imb.: force 23.4% Step Time Lambda 142545000 2850900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89779e+03 1.17332e+04 1.53768e+01 4.71450e+01 -8.90479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34379e+04 -1.48815e+04 -1.22674e+05 3.10286e+04 -9.16452e+04 Temperature Pressure (bar) Constr. rmsd 3.03897e+02 -3.45600e+01 2.10747e-04 DD step 142549999 load imb.: force 22.7% Step Time Lambda 142550000 2851000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07871e+03 1.19948e+04 7.48557e+00 5.73025e+01 -8.91609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41395e+04 -1.49985e+04 -1.23161e+05 3.07090e+04 -9.24516e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 -5.41409e+01 1.99978e-04 DD step 142554999 load imb.: force 24.1% Step Time Lambda 142555000 2851100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08768e+03 1.20139e+04 1.83875e+01 5.46015e+01 -8.92550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44554e+04 -1.50547e+04 -1.23591e+05 3.04124e+04 -9.31782e+04 Temperature Pressure (bar) Constr. rmsd 2.97862e+02 6.36451e+01 1.97150e-04 DD step 142559999 load imb.: force 22.9% Step Time Lambda 142560000 2851200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06564e+03 1.18609e+04 2.76306e+01 6.80090e+01 -8.96112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45218e+04 -1.50819e+04 -1.24193e+05 3.04382e+04 -9.37546e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 4.82227e+01 2.06489e-04 DD step 142564999 load imb.: force 26.3% Step Time Lambda 142565000 2851300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10549e+03 1.18432e+04 1.32239e+01 5.84877e+01 -8.89622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39488e+04 -1.50418e+04 -1.22932e+05 3.07364e+04 -9.21960e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 -1.17206e+01 2.09216e-04 DD step 142569999 load imb.: force 25.0% Step Time Lambda 142570000 2851400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97698e+03 1.18008e+04 2.44818e+01 8.31230e+01 -8.90821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43279e+04 -1.50830e+04 -1.23608e+05 3.08068e+04 -9.28009e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 -2.85435e+01 1.92936e-04 DD step 142574999 load imb.: force 21.6% Step Time Lambda 142575000 2851500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17138e+03 1.19636e+04 3.23197e+01 7.58469e+01 -8.93840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39740e+04 -1.50948e+04 -1.23210e+05 3.02435e+04 -9.29660e+04 Temperature Pressure (bar) Constr. rmsd 2.96208e+02 -8.78790e+01 2.02679e-04 DD step 142579999 load imb.: force 22.7% Step Time Lambda 142580000 2851600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04354e+03 1.16759e+04 2.02154e+01 7.07811e+01 -8.92357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30276e+04 -1.48993e+04 -1.22352e+05 3.05385e+04 -9.18135e+04 Temperature Pressure (bar) Constr. rmsd 2.99098e+02 -4.65705e+01 2.07986e-04 DD step 142584999 load imb.: force 23.4% Step Time Lambda 142585000 2851700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12038e+03 1.19528e+04 8.55459e+00 5.31100e+01 -8.94029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41363e+04 -1.51155e+04 -1.23520e+05 3.07265e+04 -9.27934e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 -6.11505e+00 2.04903e-04 DD step 142589999 load imb.: force 20.9% Step Time Lambda 142590000 2851800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92860e+03 1.18738e+04 1.65551e+01 5.29921e+01 -8.89022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40283e+04 -1.50378e+04 -1.23096e+05 3.06896e+04 -9.24068e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 2.91761e+01 1.86930e-04 DD step 142594999 load imb.: force 22.4% Step Time Lambda 142595000 2851900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90850e+03 1.18597e+04 7.19258e+00 5.72861e+01 -8.98297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36584e+04 -1.49108e+04 -1.23566e+05 3.04271e+04 -9.31392e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 -3.01439e+01 2.04120e-04 DD step 142599999 load imb.: force 27.4% Step Time Lambda 142600000 2852000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05473e+03 1.22194e+04 1.36702e+01 6.91866e+01 -8.95141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40994e+04 -1.51758e+04 -1.23432e+05 3.01693e+04 -9.32632e+04 Temperature Pressure (bar) Constr. rmsd 2.95481e+02 -3.05927e+01 2.05740e-04 DD step 142604999 load imb.: force 26.7% Step Time Lambda 142605000 2852100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78887e+03 1.18214e+04 1.57342e+01 6.89663e+01 -8.95408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43284e+04 -1.50119e+04 -1.24186e+05 3.09449e+04 -9.32411e+04 Temperature Pressure (bar) Constr. rmsd 3.03078e+02 3.20762e+01 1.84146e-04 DD step 142609999 load imb.: force 23.1% Step Time Lambda 142610000 2852200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17547e+03 1.17968e+04 2.01399e+01 6.83711e+01 -8.91828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42369e+04 -1.49649e+04 -1.23324e+05 3.05676e+04 -9.27561e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 7.56420e+01 1.98017e-04 DD step 142614999 load imb.: force 25.8% Step Time Lambda 142615000 2852300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02862e+03 1.19046e+04 2.20668e+01 6.16517e+01 -8.93645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.51068e+04 -1.24163e+05 3.09014e+04 -9.32619e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 7.64214e+01 2.02055e-04 DD step 142619999 load imb.: force 22.3% Step Time Lambda 142620000 2852400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94924e+03 1.16484e+04 1.55314e+01 7.13127e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32883e+04 -1.49044e+04 -1.22763e+05 3.08333e+04 -9.19302e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -1.80577e+01 2.00456e-04 DD step 142624999 load imb.: force 23.4% Step Time Lambda 142625000 2852500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02343e+03 1.22017e+04 1.11510e+01 5.92090e+01 -8.92654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44667e+04 -1.51189e+04 -1.23555e+05 3.07722e+04 -9.27832e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 9.26553e+01 1.94172e-04 DD step 142629999 load imb.: force 20.0% Step Time Lambda 142630000 2852600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27890e+03 1.20076e+04 1.10834e+01 5.82429e+01 -8.90904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41116e+04 -1.51590e+04 -1.23005e+05 3.03951e+04 -9.26101e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -2.43920e+01 1.89459e-04 DD step 142634999 load imb.: force 22.1% Step Time Lambda 142635000 2852700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93340e+03 1.18800e+04 3.65905e+01 4.12334e+01 -8.98425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36314e+04 -1.47759e+04 -1.23359e+05 2.99294e+04 -9.34292e+04 Temperature Pressure (bar) Constr. rmsd 2.93132e+02 -4.01313e+01 1.87448e-04 DD step 142639999 load imb.: force 22.4% Step Time Lambda 142640000 2852800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13136e+03 1.18228e+04 3.79716e+01 6.18217e+01 -8.89927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40413e+04 -1.50378e+04 -1.23018e+05 3.02917e+04 -9.27262e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 7.32579e+01 1.93226e-04 DD step 142644999 load imb.: force 21.6% Step Time Lambda 142645000 2852900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89197e+03 1.17992e+04 1.15590e+01 6.60215e+01 -8.88165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35515e+04 -1.48279e+04 -1.22427e+05 3.08302e+04 -9.15970e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 -7.17832e+01 1.98884e-04 Writing checkpoint, step 142646060 at Sun Apr 5 07:09:02 2015 DD step 142649999 load imb.: force 24.4% Step Time Lambda 142650000 2853000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00885e+03 1.17131e+04 1.45526e+01 5.97383e+01 -8.90396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42343e+04 -1.48924e+04 -1.23370e+05 3.09363e+04 -9.24336e+04 Temperature Pressure (bar) Constr. rmsd 3.02994e+02 -6.49750e+01 1.95744e-04 DD step 142654999 load imb.: force 22.9% Step Time Lambda 142655000 2853100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86017e+03 1.18690e+04 9.49648e+00 5.33852e+01 -8.91370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41448e+04 -1.49662e+04 -1.23456e+05 3.07402e+04 -9.27158e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 9.16022e+01 1.96511e-04 DD step 142659999 load imb.: force 22.3% Step Time Lambda 142660000 2853200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86436e+03 1.18792e+04 1.96844e+01 7.56140e+01 -8.89878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39008e+04 -1.48886e+04 -1.22938e+05 3.11266e+04 -9.18118e+04 Temperature Pressure (bar) Constr. rmsd 3.04857e+02 5.26206e+01 1.95974e-04 DD step 142664999 load imb.: force 26.6% Step Time Lambda 142665000 2853300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16842e+03 1.20793e+04 1.89363e+01 4.12533e+01 -8.93228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.52163e+04 -1.23686e+05 3.00708e+04 -9.36155e+04 Temperature Pressure (bar) Constr. rmsd 2.94517e+02 -8.71673e+01 1.93689e-04 DD step 142669999 load imb.: force 23.2% Step Time Lambda 142670000 2853400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85219e+03 1.20560e+04 2.56866e+01 5.47375e+01 -8.93566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44935e+04 -1.51350e+04 -1.23996e+05 3.11708e+04 -9.28257e+04 Temperature Pressure (bar) Constr. rmsd 3.05290e+02 7.20398e+01 2.01585e-04 DD step 142674999 load imb.: force 21.0% Step Time Lambda 142675000 2853500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17275e+03 1.17899e+04 2.04527e+01 9.28172e+01 -8.95786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45719e+04 -1.51065e+04 -1.24181e+05 3.05234e+04 -9.36576e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 7.19838e+01 1.97419e-04 DD step 142679999 load imb.: force 24.8% Step Time Lambda 142680000 2853600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84083e+03 1.18317e+04 1.47124e+01 6.79786e+01 -8.91310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40466e+04 -1.49478e+04 -1.23370e+05 3.08046e+04 -9.25656e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 4.95616e+01 1.98723e-04 DD step 142684999 load imb.: force 23.6% Step Time Lambda 142685000 2853700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94488e+03 1.18549e+04 3.01141e+01 7.33359e+01 -8.85727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39254e+04 -1.50771e+04 -1.22672e+05 3.04801e+04 -9.21917e+04 Temperature Pressure (bar) Constr. rmsd 2.98526e+02 -4.68141e+01 1.80424e-04 DD step 142689999 load imb.: force 21.2% Step Time Lambda 142690000 2853800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98815e+03 1.17949e+04 2.46387e+01 5.30248e+01 -8.88444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39772e+04 -1.49527e+04 -1.22914e+05 3.07422e+04 -9.21713e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -1.00223e+00 1.93242e-04 DD step 142694999 load imb.: force 23.3% Step Time Lambda 142695000 2853900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98448e+03 1.19081e+04 2.53010e+01 5.21441e+01 -8.95064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38549e+04 -1.50267e+04 -1.23418e+05 3.04753e+04 -9.29428e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 -2.59044e+01 1.90678e-04 DD step 142699999 load imb.: force 22.7% Step Time Lambda 142700000 2854000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93561e+03 1.21370e+04 1.11869e+01 4.12559e+01 -8.90128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41565e+04 -1.50288e+04 -1.23073e+05 3.04032e+04 -9.26700e+04 Temperature Pressure (bar) Constr. rmsd 2.97772e+02 -6.41809e+01 1.94455e-04 DD step 142704999 load imb.: force 24.1% Step Time Lambda 142705000 2854100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85564e+03 1.17002e+04 1.87628e+01 6.16481e+01 -8.85771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38725e+04 -1.49293e+04 -1.22743e+05 3.03227e+04 -9.24200e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 -1.81253e+01 1.97626e-04 DD step 142709999 load imb.: force 23.6% Step Time Lambda 142710000 2854200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24947e+03 1.17517e+04 7.28878e+00 4.95971e+01 -8.91590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41464e+04 -1.50878e+04 -1.23335e+05 3.09418e+04 -9.23933e+04 Temperature Pressure (bar) Constr. rmsd 3.03047e+02 2.06693e+01 2.14131e-04 DD step 142714999 load imb.: force 23.2% Step Time Lambda 142715000 2854300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93878e+03 1.20679e+04 1.39717e+01 5.57050e+01 -8.94040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40864e+04 -1.50063e+04 -1.23420e+05 3.10602e+04 -9.23601e+04 Temperature Pressure (bar) Constr. rmsd 3.04207e+02 3.79507e+01 1.96882e-04 DD step 142719999 load imb.: force 23.5% Step Time Lambda 142720000 2854400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98771e+03 1.20101e+04 9.29196e+00 7.38803e+01 -8.96286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42518e+04 -1.51608e+04 -1.23960e+05 3.05550e+04 -9.34051e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 -7.46430e+01 1.89710e-04 DD step 142724999 load imb.: force 20.1% Step Time Lambda 142725000 2854500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06186e+03 1.18440e+04 1.26108e+01 6.51641e+01 -8.91876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.49191e+04 -1.23358e+05 3.06621e+04 -9.26962e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 3.24376e+00 1.96664e-04 DD step 142729999 load imb.: force 21.0% Step Time Lambda 142730000 2854600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99709e+03 1.19069e+04 1.48763e+01 4.21921e+01 -8.89129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38134e+04 -1.50779e+04 -1.22843e+05 3.07412e+04 -9.21019e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 -3.92238e+01 1.95859e-04 DD step 142734999 load imb.: force 20.3% Step Time Lambda 142735000 2854700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10063e+03 1.20491e+04 2.09277e+01 6.61361e+01 -8.94067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45707e+04 -1.51359e+04 -1.23877e+05 3.06192e+04 -9.32574e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 8.39446e+01 1.94711e-04 DD step 142739999 load imb.: force 21.9% Step Time Lambda 142740000 2854800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11203e+03 1.20465e+04 1.95808e+01 5.00003e+01 -8.92535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41301e+04 -1.50253e+04 -1.23181e+05 3.02925e+04 -9.28883e+04 Temperature Pressure (bar) Constr. rmsd 2.96688e+02 7.26666e+00 1.81865e-04 DD step 142744999 load imb.: force 23.6% Step Time Lambda 142745000 2854900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03439e+03 1.19324e+04 2.18924e+01 8.05658e+01 -8.87345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37024e+04 -1.50782e+04 -1.22446e+05 3.06279e+04 -9.18179e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 6.23616e+01 2.00103e-04 DD step 142749999 load imb.: force 22.8% Step Time Lambda 142750000 2855000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98366e+03 1.21158e+04 1.48574e+01 5.48528e+01 -8.92375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41445e+04 -1.50682e+04 -1.23281e+05 3.07617e+04 -9.25193e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 2.71601e+01 1.96246e-04 DD step 142754999 load imb.: force 25.3% Step Time Lambda 142755000 2855100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84117e+03 1.18910e+04 3.09580e+01 6.32689e+01 -8.93457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45100e+04 -1.50195e+04 -1.24049e+05 3.08886e+04 -9.31601e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 1.09217e+02 1.99058e-04 DD step 142759999 load imb.: force 25.3% Step Time Lambda 142760000 2855200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10229e+03 1.16926e+04 2.46640e+01 5.29545e+01 -8.89960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37650e+04 -1.48917e+04 -1.22780e+05 3.05534e+04 -9.22268e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 1.26308e+02 1.95672e-04 DD step 142764999 load imb.: force 26.0% Step Time Lambda 142765000 2855300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17002e+03 1.19847e+04 1.97226e+01 4.56909e+01 -8.91044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36847e+04 -1.48636e+04 -1.22433e+05 3.09263e+04 -9.15063e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 1.43242e+01 1.90976e-04 DD step 142769999 load imb.: force 26.5% Step Time Lambda 142770000 2855400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12222e+03 1.19426e+04 1.89605e+01 8.18360e+01 -8.95457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43207e+04 -1.49472e+04 -1.23648e+05 3.05337e+04 -9.31142e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -1.43715e+02 1.95169e-04 DD step 142774999 load imb.: force 23.0% Step Time Lambda 142775000 2855500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95320e+03 1.20730e+04 2.34334e+01 8.54177e+01 -8.92708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42492e+04 -1.50064e+04 -1.23391e+05 3.03826e+04 -9.30087e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 3.76683e+01 2.08262e-04 DD step 142779999 load imb.: force 23.1% Step Time Lambda 142780000 2855600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16987e+03 1.17733e+04 1.85682e+01 5.89866e+01 -8.94518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50568e+04 -1.50840e+04 -1.24572e+05 3.05246e+04 -9.40473e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 4.15671e+01 2.03899e-04 DD step 142784999 load imb.: force 23.9% Step Time Lambda 142785000 2855700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08187e+03 1.18459e+04 2.12218e+01 6.53502e+01 -8.96096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34207e+04 -1.49840e+04 -1.23000e+05 3.06112e+04 -9.23887e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -4.72369e+01 1.95504e-04 DD step 142789999 load imb.: force 22.7% Step Time Lambda 142790000 2855800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07774e+03 1.19118e+04 2.10235e+01 4.00707e+01 -8.92222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39431e+04 -1.50126e+04 -1.23127e+05 3.09335e+04 -9.21937e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 5.98865e+01 2.03665e-04 DD step 142794999 load imb.: force 27.0% Step Time Lambda 142795000 2855900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96106e+03 1.18088e+04 1.49555e+01 5.46191e+01 -8.94333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39874e+04 -1.48829e+04 -1.23464e+05 3.05523e+04 -9.29119e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 1.40580e+01 2.03670e-04 DD step 142799999 load imb.: force 21.4% Step Time Lambda 142800000 2856000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91647e+03 1.20300e+04 1.03978e+01 5.69986e+01 -8.92696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40156e+04 -1.50956e+04 -1.23367e+05 3.07208e+04 -9.26460e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 5.29401e+01 2.03864e-04 DD step 142804999 load imb.: force 23.1% Step Time Lambda 142805000 2856100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94730e+03 1.18851e+04 2.34961e+01 7.36427e+01 -8.87672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40989e+04 -1.49871e+04 -1.22924e+05 3.04863e+04 -9.24374e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 8.03638e+01 1.92541e-04 DD step 142809999 load imb.: force 24.6% Step Time Lambda 142810000 2856200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05612e+03 1.19023e+04 1.74693e+01 6.14681e+01 -8.89738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43365e+04 -1.50166e+04 -1.23290e+05 3.05117e+04 -9.27778e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 -3.35046e+01 2.03134e-04 DD step 142814999 load imb.: force 23.6% Step Time Lambda 142815000 2856300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24100e+03 1.18836e+04 6.98759e+00 5.99236e+01 -8.93436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38790e+04 -1.50301e+04 -1.23061e+05 3.09801e+04 -9.20811e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 1.00025e+01 2.09404e-04 DD step 142819999 load imb.: force 23.2% Step Time Lambda 142820000 2856400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01044e+03 1.19270e+04 1.80240e+01 4.75592e+01 -8.93097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.50912e+04 -1.23737e+05 3.11736e+04 -9.25635e+04 Temperature Pressure (bar) Constr. rmsd 3.05318e+02 6.84910e+01 2.04856e-04 DD step 142824999 load imb.: force 23.9% Step Time Lambda 142825000 2856500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03147e+03 1.19504e+04 1.86485e+01 4.71208e+01 -8.94174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44695e+04 -1.53278e+04 -1.24167e+05 3.09467e+04 -9.32203e+04 Temperature Pressure (bar) Constr. rmsd 3.03095e+02 2.49912e+01 2.01610e-04 DD step 142829999 load imb.: force 19.1% Step Time Lambda 142830000 2856600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15397e+03 1.19846e+04 2.28574e+01 4.43957e+01 -8.99672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38962e+04 -1.50988e+04 -1.23756e+05 3.06865e+04 -9.30699e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 7.15676e+01 1.95208e-04 DD step 142834999 load imb.: force 21.5% Step Time Lambda 142835000 2856700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15192e+03 1.17949e+04 2.19710e+01 5.23607e+01 -8.91356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39880e+04 -1.51294e+04 -1.23232e+05 3.09596e+04 -9.22722e+04 Temperature Pressure (bar) Constr. rmsd 3.03222e+02 7.17229e+01 2.02024e-04 DD step 142839999 load imb.: force 21.1% Step Time Lambda 142840000 2856800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00457e+03 1.18769e+04 1.52855e+01 5.91126e+01 -8.91490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40302e+04 -1.49892e+04 -1.23212e+05 3.04721e+04 -9.27404e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 -1.01301e+02 2.08153e-04 DD step 142844999 load imb.: force 24.7% Step Time Lambda 142845000 2856900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97847e+03 1.18946e+04 1.43595e+01 7.24770e+01 -8.92013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39471e+04 -1.49593e+04 -1.23148e+05 3.02771e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.96537e+02 -3.22702e+00 2.02302e-04 DD step 142849999 load imb.: force 22.7% Step Time Lambda 142850000 2857000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20053e+03 1.18964e+04 1.73373e+01 4.37979e+01 -8.95883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38586e+04 -1.51129e+04 -1.23402e+05 3.04923e+04 -9.29095e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 -2.48452e+01 1.92346e-04 DD step 142854999 load imb.: force 22.6% Step Time Lambda 142855000 2857100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26800e+03 1.20567e+04 1.87736e+01 5.21978e+01 -8.97668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39574e+04 -1.50370e+04 -1.23366e+05 3.01237e+04 -9.32419e+04 Temperature Pressure (bar) Constr. rmsd 2.95035e+02 4.76091e+01 1.89439e-04 DD step 142859999 load imb.: force 21.4% Step Time Lambda 142860000 2857200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07895e+03 1.19440e+04 2.30137e+01 7.68636e+01 -8.96638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39422e+04 -1.50592e+04 -1.23542e+05 3.03910e+04 -9.31513e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 -7.72095e+01 1.95297e-04 DD step 142864999 load imb.: force 22.4% Step Time Lambda 142865000 2857300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92595e+03 1.18270e+04 2.10247e+01 6.48148e+01 -8.89661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.49662e+04 -1.23358e+05 3.06870e+04 -9.26705e+04 Temperature Pressure (bar) Constr. rmsd 3.00552e+02 6.45704e+01 1.96027e-04 DD step 142869999 load imb.: force 22.0% Step Time Lambda 142870000 2857400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07144e+03 1.18853e+04 1.42601e+01 3.74421e+01 -8.91564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39464e+04 -1.52172e+04 -1.23311e+05 3.08073e+04 -9.25042e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 -4.82628e+01 1.93534e-04 DD step 142874999 load imb.: force 19.3% Step Time Lambda 142875000 2857500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90455e+03 1.17341e+04 1.99662e+01 6.48909e+01 -8.94634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36963e+04 -1.50355e+04 -1.23472e+05 3.07135e+04 -9.27582e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 -5.44168e+01 1.87544e-04 DD step 142879999 load imb.: force 23.2% Step Time Lambda 142880000 2857600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84988e+03 1.19018e+04 1.63060e+01 5.40974e+01 -8.91886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41385e+04 -1.48789e+04 -1.23384e+05 3.03955e+04 -9.29884e+04 Temperature Pressure (bar) Constr. rmsd 2.97697e+02 7.61104e+01 1.93605e-04 DD step 142884999 load imb.: force 24.2% Step Time Lambda 142885000 2857700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03169e+03 1.18202e+04 1.77949e+01 8.90257e+01 -8.96188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40342e+04 -1.50098e+04 -1.23704e+05 3.02166e+04 -9.34874e+04 Temperature Pressure (bar) Constr. rmsd 2.95945e+02 -2.30469e+01 1.86495e-04 DD step 142889999 load imb.: force 22.9% Step Time Lambda 142890000 2857800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05952e+03 1.16672e+04 1.47543e+01 7.12743e+01 -8.89597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38871e+04 -1.50214e+04 -1.23055e+05 3.09881e+04 -9.20672e+04 Temperature Pressure (bar) Constr. rmsd 3.03501e+02 6.87157e+01 1.89247e-04 DD step 142894999 load imb.: force 20.8% Step Time Lambda 142895000 2857900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12171e+03 1.19124e+04 2.23314e+01 7.77665e+01 -8.91999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42639e+04 -1.50124e+04 -1.23342e+05 3.07816e+04 -9.25604e+04 Temperature Pressure (bar) Constr. rmsd 3.01478e+02 8.14416e+01 1.93755e-04 DD step 142899999 load imb.: force 19.9% Step Time Lambda 142900000 2858000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16834e+03 1.19951e+04 1.89593e+01 4.23310e+01 -8.92491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43261e+04 -1.52105e+04 -1.23561e+05 3.06911e+04 -9.28699e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 3.30862e+01 1.99501e-04 DD step 142904999 load imb.: force 21.3% Step Time Lambda 142905000 2858100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07119e+03 1.20790e+04 1.64374e+01 6.02138e+01 -8.92934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46052e+04 -1.50923e+04 -1.23764e+05 3.11152e+04 -9.26489e+04 Temperature Pressure (bar) Constr. rmsd 3.04745e+02 -4.15933e+01 2.02669e-04 DD step 142909999 load imb.: force 22.3% Step Time Lambda 142910000 2858200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13809e+03 1.19605e+04 1.39495e+01 5.26413e+01 -8.97893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42092e+04 -1.50415e+04 -1.23875e+05 3.06394e+04 -9.32354e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 2.47802e+01 1.84977e-04 DD step 142914999 load imb.: force 25.7% Step Time Lambda 142915000 2858300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03034e+03 1.18208e+04 1.13478e+01 5.58842e+01 -8.99210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39842e+04 -1.51038e+04 -1.24091e+05 3.11333e+04 -9.29573e+04 Temperature Pressure (bar) Constr. rmsd 3.04923e+02 1.09386e+02 1.90364e-04 DD step 142919999 load imb.: force 20.6% Step Time Lambda 142920000 2858400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94377e+03 1.18807e+04 1.99289e+01 7.19137e+01 -8.93827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40861e+04 -1.49294e+04 -1.23482e+05 3.09658e+04 -9.25161e+04 Temperature Pressure (bar) Constr. rmsd 3.03282e+02 -1.12772e+01 2.00267e-04 DD step 142924999 load imb.: force 24.6% Step Time Lambda 142925000 2858500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13324e+03 1.19234e+04 3.88944e+01 6.62368e+01 -8.88538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37088e+04 -1.50916e+04 -1.22492e+05 3.07524e+04 -9.17400e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 1.04987e+02 1.89556e-04 DD step 142929999 load imb.: force 19.6% Step Time Lambda 142930000 2858600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97318e+03 1.17731e+04 2.42172e+01 6.02379e+01 -8.94170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41188e+04 -1.50151e+04 -1.23720e+05 3.02909e+04 -9.34293e+04 Temperature Pressure (bar) Constr. rmsd 2.96672e+02 1.72522e+01 1.98734e-04 DD step 142934999 load imb.: force 22.4% Step Time Lambda 142935000 2858700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05297e+03 1.20982e+04 2.68774e+01 6.04641e+01 -8.92524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43431e+04 -1.51157e+04 -1.23473e+05 3.05330e+04 -9.29397e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 -1.33147e+01 1.94959e-04 DD step 142939999 load imb.: force 22.8% Step Time Lambda 142940000 2858800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14496e+03 1.18242e+04 2.61844e+01 6.42052e+01 -9.00441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37698e+04 -1.50163e+04 -1.23771e+05 3.05049e+04 -9.32657e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 3.16991e+01 1.86857e-04 DD step 142944999 load imb.: force 25.6% Step Time Lambda 142945000 2858900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04531e+03 1.18135e+04 2.45118e+01 7.22745e+01 -8.92203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38078e+04 -1.49107e+04 -1.22983e+05 3.05521e+04 -9.24310e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 -3.22576e+01 1.88079e-04 DD step 142949999 load imb.: force 22.5% Step Time Lambda 142950000 2859000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96779e+03 1.20004e+04 2.84717e+01 4.49746e+01 -8.94124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46213e+04 -1.50375e+04 -1.24030e+05 3.06839e+04 -9.33456e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -8.63334e+01 2.01730e-04 DD step 142954999 load imb.: force 26.1% Step Time Lambda 142955000 2859100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25341e+03 1.20216e+04 2.43703e+01 6.28958e+01 -8.98966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40749e+04 -1.50412e+04 -1.23650e+05 3.04820e+04 -9.31684e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 9.72579e+01 2.00175e-04 DD step 142959999 load imb.: force 24.1% Step Time Lambda 142960000 2859200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18359e+03 1.18629e+04 7.75158e+00 5.00639e+01 -9.00191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37852e+04 -1.50596e+04 -1.23760e+05 3.05475e+04 -9.32122e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -4.78828e+01 2.02993e-04 DD step 142964999 load imb.: force 24.1% Step Time Lambda 142965000 2859300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98748e+03 1.18778e+04 2.10445e+01 4.17371e+01 -8.87945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40876e+04 -1.49176e+04 -1.22872e+05 3.09167e+04 -9.19550e+04 Temperature Pressure (bar) Constr. rmsd 3.02801e+02 -3.50762e+01 1.98859e-04 DD step 142969999 load imb.: force 23.6% Step Time Lambda 142970000 2859400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19190e+03 1.18198e+04 1.36900e+01 5.97105e+01 -8.92453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45897e+04 -1.50353e+04 -1.23785e+05 3.01170e+04 -9.36681e+04 Temperature Pressure (bar) Constr. rmsd 2.94969e+02 4.27313e+01 1.84979e-04 DD step 142974999 load imb.: force 20.7% Step Time Lambda 142975000 2859500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13506e+03 1.19045e+04 1.80014e+01 4.82872e+01 -8.98395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41555e+04 -1.50985e+04 -1.23988e+05 3.02139e+04 -9.37737e+04 Temperature Pressure (bar) Constr. rmsd 2.95918e+02 5.80483e+00 1.93776e-04 DD step 142979999 load imb.: force 22.4% Step Time Lambda 142980000 2859600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16386e+03 1.18631e+04 9.70828e+00 5.11750e+01 -8.98228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36627e+04 -1.51955e+04 -1.23593e+05 3.06357e+04 -9.29574e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 -1.36277e+02 1.95741e-04 DD step 142984999 load imb.: force 20.4% Step Time Lambda 142985000 2859700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92705e+03 1.18346e+04 1.64301e+01 5.72318e+01 -8.98126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38319e+04 -1.50289e+04 -1.23838e+05 3.08618e+04 -9.29762e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 -2.38774e+01 2.03332e-04 DD step 142989999 load imb.: force 20.6% Step Time Lambda 142990000 2859800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17891e+03 1.20418e+04 1.62130e+01 7.48576e+01 -8.90337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47783e+04 -1.50505e+04 -1.23551e+05 3.08266e+04 -9.27242e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 1.81000e+01 2.02405e-04 DD step 142994999 load imb.: force 22.9% Step Time Lambda 142995000 2859900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99576e+03 1.20578e+04 2.56472e+01 4.94513e+01 -8.92998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38241e+04 -1.50583e+04 -1.23054e+05 3.07099e+04 -9.23436e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 3.68703e+01 2.05160e-04 DD step 142999999 load imb.: force 23.2% Step Time Lambda 143000000 2860000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18225e+03 1.19114e+04 1.13303e+01 4.93724e+01 -8.93476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42246e+04 -1.51001e+04 -1.23518e+05 3.06318e+04 -9.28862e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 4.06829e+01 1.99796e-04 DD step 143004999 load imb.: force 29.4% Step Time Lambda 143005000 2860100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07920e+03 1.19883e+04 1.01348e+01 3.60902e+01 -8.97087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37896e+04 -1.50512e+04 -1.23436e+05 3.07830e+04 -9.26528e+04 Temperature Pressure (bar) Constr. rmsd 3.01492e+02 1.18663e+01 2.02885e-04 DD step 143009999 load imb.: force 23.6% Step Time Lambda 143010000 2860200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95095e+03 1.18143e+04 2.51565e+01 4.82143e+01 -8.93154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38370e+04 -1.50532e+04 -1.23367e+05 3.00531e+04 -9.33139e+04 Temperature Pressure (bar) Constr. rmsd 2.94343e+02 7.76776e+00 1.94549e-04 DD step 143014999 load imb.: force 19.1% Step Time Lambda 143015000 2860300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89333e+03 1.17821e+04 1.50201e+01 5.94052e+01 -8.91443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33443e+04 -1.48566e+04 -1.22595e+05 3.06685e+04 -9.19268e+04 Temperature Pressure (bar) Constr. rmsd 3.00371e+02 1.08295e+02 1.93330e-04 DD step 143019999 load imb.: force 26.2% Step Time Lambda 143020000 2860400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15115e+03 1.15777e+04 1.42049e+01 3.34007e+01 -8.96266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32940e+04 -1.48596e+04 -1.23004e+05 3.06784e+04 -9.23253e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 7.94355e+00 1.95622e-04 DD step 143024999 load imb.: force 27.5% Step Time Lambda 143025000 2860500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14563e+03 1.17158e+04 1.96929e+01 6.83213e+01 -8.97285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35960e+04 -1.49960e+04 -1.23371e+05 3.08000e+04 -9.25710e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -2.69402e+01 1.88066e-04 DD step 143029999 load imb.: force 22.0% Step Time Lambda 143030000 2860600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03013e+03 1.19334e+04 1.54325e+01 6.14048e+01 -8.97316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42814e+04 -1.51472e+04 -1.24120e+05 3.09890e+04 -9.31309e+04 Temperature Pressure (bar) Constr. rmsd 3.03509e+02 -1.14769e+02 1.97130e-04 DD step 143034999 load imb.: force 24.9% Step Time Lambda 143035000 2860700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19258e+03 1.15535e+04 1.35047e+01 5.87863e+01 -8.88154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39440e+04 -1.50361e+04 -1.22977e+05 3.08816e+04 -9.20956e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 -1.52614e+01 2.03197e-04 DD step 143039999 load imb.: force 22.1% Step Time Lambda 143040000 2860800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09452e+03 1.18943e+04 1.52649e+01 5.85431e+01 -8.96959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44337e+04 -1.50893e+04 -1.24156e+05 3.05237e+04 -9.36325e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 1.24239e+02 2.05576e-04 DD step 143044999 load imb.: force 24.1% Step Time Lambda 143045000 2860900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19096e+03 1.19450e+04 1.27964e+01 5.77352e+01 -8.92866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44428e+04 -1.51192e+04 -1.23642e+05 3.03738e+04 -9.32684e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 -2.69645e+01 1.87869e-04 DD step 143049999 load imb.: force 24.1% Step Time Lambda 143050000 2861000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88580e+03 1.20318e+04 1.56479e+01 6.89753e+01 -8.89387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42500e+04 -1.50294e+04 -1.23216e+05 3.10497e+04 -9.21663e+04 Temperature Pressure (bar) Constr. rmsd 3.04104e+02 4.53711e+01 1.92902e-04 DD step 143054999 load imb.: force 24.4% Step Time Lambda 143055000 2861100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15023e+03 1.19995e+04 8.42826e+00 6.48032e+01 -8.95075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46712e+04 -1.52471e+04 -1.24203e+05 3.06449e+04 -9.35579e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 -8.48781e+01 1.95856e-04 DD step 143059999 load imb.: force 22.2% Step Time Lambda 143060000 2861200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18459e+03 1.19602e+04 1.16749e+01 6.52827e+01 -8.96218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42550e+04 -1.50708e+04 -1.23726e+05 3.03906e+04 -9.33352e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 1.15521e+01 1.96142e-04 DD step 143064999 load imb.: force 20.0% Step Time Lambda 143065000 2861300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01418e+03 1.21288e+04 2.83988e+01 4.96336e+01 -8.89263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.49790e+04 -1.22673e+05 3.06234e+04 -9.20496e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 6.41129e+01 2.07098e-04 DD step 143069999 load imb.: force 22.0% Step Time Lambda 143070000 2861400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96305e+03 1.17831e+04 1.37119e+01 5.02980e+01 -8.90131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38119e+04 -1.48947e+04 -1.22910e+05 3.08402e+04 -9.20694e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 -5.81625e+01 2.00203e-04 DD step 143074999 load imb.: force 22.5% Step Time Lambda 143075000 2861500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09957e+03 1.19605e+04 1.69561e+01 6.88884e+01 -8.88659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40149e+04 -1.49795e+04 -1.22714e+05 3.06938e+04 -9.20206e+04 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 7.32026e+01 1.96359e-04 DD step 143079999 load imb.: force 20.5% Step Time Lambda 143080000 2861600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06946e+03 1.19564e+04 1.23034e+01 6.84435e+01 -8.88593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38470e+04 -1.48975e+04 -1.22497e+05 3.04467e+04 -9.20505e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 6.51517e+01 1.93802e-04 DD step 143084999 load imb.: force 19.6% Step Time Lambda 143085000 2861700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10676e+03 1.19755e+04 1.32043e+01 5.97194e+01 -8.88203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.52491e+04 -1.23537e+05 3.07656e+04 -9.27715e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 -1.81482e+01 1.89429e-04 DD step 143089999 load imb.: force 26.2% Step Time Lambda 143090000 2861800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96552e+03 1.19373e+04 2.08297e+01 6.26186e+01 -8.90322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39707e+04 -1.50230e+04 -1.23040e+05 3.07688e+04 -9.22709e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -9.28551e+01 1.87779e-04 DD step 143094999 load imb.: force 24.2% Step Time Lambda 143095000 2861900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08305e+03 1.17047e+04 1.31117e+01 6.93738e+01 -8.93698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38917e+04 -1.49793e+04 -1.23371e+05 3.06708e+04 -9.26998e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 3.69292e+00 1.94533e-04 DD step 143099999 load imb.: force 21.5% Step Time Lambda 143100000 2862000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07919e+03 1.18273e+04 1.96658e+01 8.47421e+01 -8.90743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42681e+04 -1.50372e+04 -1.23369e+05 3.06223e+04 -9.27463e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 1.17403e+01 2.04027e-04 DD step 143104999 load imb.: force 24.0% Step Time Lambda 143105000 2862100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13022e+03 1.14860e+04 1.85946e+01 6.65208e+01 -8.91917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37959e+04 -1.49526e+04 -1.23239e+05 3.07465e+04 -9.24922e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 7.13425e+01 1.93187e-04 DD step 143109999 load imb.: force 24.9% Step Time Lambda 143110000 2862200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90080e+03 1.18413e+04 1.95249e+01 5.38374e+01 -8.92571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33426e+04 -1.49023e+04 -1.22687e+05 3.06720e+04 -9.20145e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 1.14303e+00 2.00204e-04 Writing checkpoint, step 143110285 at Sun Apr 5 07:24:02 2015 DD step 143114999 load imb.: force 21.2% Step Time Lambda 143115000 2862300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02057e+03 1.19959e+04 1.69789e+01 5.56980e+01 -8.83900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49021e+04 -1.50365e+04 -1.23239e+05 3.03378e+04 -9.29016e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 5.83636e+01 1.90906e-04 DD step 143119999 load imb.: force 21.9% Step Time Lambda 143120000 2862400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92165e+03 1.19863e+04 1.58842e+01 5.94494e+01 -8.92264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43656e+04 -1.51471e+04 -1.23756e+05 3.06855e+04 -9.30703e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -2.11959e+01 2.06153e-04 DD step 143124999 load imb.: force 21.5% Step Time Lambda 143125000 2862500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04396e+03 1.16292e+04 2.24185e+01 5.95269e+01 -8.86918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40989e+04 -1.49469e+04 -1.22982e+05 3.08242e+04 -9.21582e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 1.10845e+01 1.94447e-04 DD step 143129999 load imb.: force 20.3% Step Time Lambda 143130000 2862600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21956e+03 1.17836e+04 8.09072e+00 7.70764e+01 -8.95565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42145e+04 -1.50824e+04 -1.23765e+05 3.05144e+04 -9.32507e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 -2.73579e+01 1.91424e-04 DD step 143134999 load imb.: force 24.2% Step Time Lambda 143135000 2862700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08790e+03 1.18216e+04 1.99981e+01 6.45465e+01 -8.96744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37868e+04 -1.49290e+04 -1.23396e+05 3.04274e+04 -9.29688e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -1.02003e+01 1.85435e-04 DD step 143139999 load imb.: force 25.1% Step Time Lambda 143140000 2862800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14306e+03 1.19928e+04 1.94668e+01 7.07920e+01 -8.91003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39756e+04 -1.51994e+04 -1.23049e+05 3.06539e+04 -9.23953e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 -8.40386e+01 1.93007e-04 DD step 143144999 load imb.: force 23.3% Step Time Lambda 143145000 2862900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98646e+03 1.17316e+04 1.20454e+01 6.74298e+01 -8.97574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35213e+04 -1.50018e+04 -1.23483e+05 3.10088e+04 -9.24743e+04 Temperature Pressure (bar) Constr. rmsd 3.03703e+02 -3.32415e+01 1.89105e-04 DD step 143149999 load imb.: force 19.7% Step Time Lambda 143150000 2863000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05434e+03 1.18309e+04 1.50410e+01 7.25468e+01 -8.92478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36416e+04 -1.50275e+04 -1.22944e+05 3.06993e+04 -9.22447e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 -6.27410e+01 1.97475e-04 DD step 143154999 load imb.: force 22.2% Step Time Lambda 143155000 2863100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03252e+03 1.19025e+04 1.35327e+01 7.15809e+01 -8.90465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42654e+04 -1.49368e+04 -1.23229e+05 3.06552e+04 -9.25734e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -8.79204e+00 1.96106e-04 DD step 143159999 load imb.: force 20.4% Step Time Lambda 143160000 2863200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25621e+03 1.18531e+04 1.87949e+01 6.14680e+01 -8.94036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40054e+04 -1.51111e+04 -1.23331e+05 3.09066e+04 -9.24239e+04 Temperature Pressure (bar) Constr. rmsd 3.02703e+02 -2.18912e+01 1.96551e-04 DD step 143164999 load imb.: force 25.5% Step Time Lambda 143165000 2863300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32961e+03 1.17146e+04 1.76284e+01 9.69484e+01 -8.95728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35355e+04 -1.49443e+04 -1.22894e+05 3.06777e+04 -9.22162e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -5.74346e+01 1.85506e-04 DD step 143169999 load imb.: force 21.4% Step Time Lambda 143170000 2863400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99876e+03 1.19821e+04 2.36263e+01 4.60120e+01 -8.95147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41623e+04 -1.51900e+04 -1.23817e+05 3.08523e+04 -9.29643e+04 Temperature Pressure (bar) Constr. rmsd 3.02171e+02 3.73235e+01 1.85443e-04 DD step 143174999 load imb.: force 26.1% Step Time Lambda 143175000 2863500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06974e+03 1.17905e+04 1.43041e+01 5.13200e+01 -8.95129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36750e+04 -1.49021e+04 -1.23164e+05 3.04373e+04 -9.27268e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 1.52720e+01 1.95267e-04 DD step 143179999 load imb.: force 22.2% Step Time Lambda 143180000 2863600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10158e+03 1.17450e+04 1.35085e+01 4.81735e+01 -8.91256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31989e+04 -1.49408e+04 -1.22357e+05 3.04580e+04 -9.18991e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -8.30201e+01 1.98764e-04 DD step 143184999 load imb.: force 22.2% Step Time Lambda 143185000 2863700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14925e+03 1.18102e+04 1.88963e+01 4.79509e+01 -8.92701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40687e+04 -1.50734e+04 -1.23386e+05 3.09418e+04 -9.24440e+04 Temperature Pressure (bar) Constr. rmsd 3.03047e+02 6.61789e+01 2.06685e-04 DD step 143189999 load imb.: force 22.9% Step Time Lambda 143190000 2863800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29102e+03 1.16704e+04 9.11499e+00 8.05550e+01 -8.93373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37509e+04 -1.50706e+04 -1.23108e+05 3.06208e+04 -9.24869e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 2.40171e+01 1.95233e-04 DD step 143194999 load imb.: force 23.4% Step Time Lambda 143195000 2863900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05836e+03 1.20217e+04 3.58255e+01 6.17163e+01 -8.95171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43030e+04 -1.50172e+04 -1.23660e+05 3.07253e+04 -9.29344e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -5.20548e+00 1.86987e-04 DD step 143199999 load imb.: force 20.4% Step Time Lambda 143200000 2864000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12099e+03 1.20164e+04 1.18573e+01 5.22995e+01 -8.89753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39365e+04 -1.50010e+04 -1.22711e+05 3.06151e+04 -9.20961e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 8.35161e+01 1.98629e-04 DD step 143204999 load imb.: force 18.0% Step Time Lambda 143205000 2864100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05589e+03 1.17487e+04 1.82557e+01 5.55438e+01 -8.95624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31846e+04 -1.48598e+04 -1.22728e+05 3.08523e+04 -9.18762e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 -5.59165e+00 1.99302e-04 DD step 143209999 load imb.: force 25.7% Step Time Lambda 143210000 2864200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94322e+03 1.20379e+04 4.78025e+01 5.02773e+01 -8.96056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40102e+04 -1.49866e+04 -1.23523e+05 3.08861e+04 -9.26371e+04 Temperature Pressure (bar) Constr. rmsd 3.02502e+02 4.48242e+01 1.95477e-04 DD step 143214999 load imb.: force 23.0% Step Time Lambda 143215000 2864300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02947e+03 1.18936e+04 3.09168e+01 5.82602e+01 -8.93126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.51955e+04 -1.23507e+05 2.98490e+04 -9.36582e+04 Temperature Pressure (bar) Constr. rmsd 2.92345e+02 -9.63296e+01 1.93162e-04 DD step 143219999 load imb.: force 20.3% Step Time Lambda 143220000 2864400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20371e+03 1.19541e+04 2.64873e+01 5.57281e+01 -8.86271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40463e+04 -1.51692e+04 -1.22603e+05 3.06169e+04 -9.19856e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 -2.65184e+01 1.92323e-04 DD step 143224999 load imb.: force 20.7% Step Time Lambda 143225000 2864500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06442e+03 1.21416e+04 2.00069e+01 4.69918e+01 -8.91188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42887e+04 -1.50783e+04 -1.23213e+05 3.11183e+04 -9.20945e+04 Temperature Pressure (bar) Constr. rmsd 3.04776e+02 3.28026e+01 1.96568e-04 DD step 143229999 load imb.: force 19.7% Step Time Lambda 143230000 2864600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24672e+03 1.19322e+04 9.70930e+00 4.57627e+01 -8.89259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40807e+04 -1.52046e+04 -1.22977e+05 3.07086e+04 -9.22682e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 3.02470e+01 1.95029e-04 DD step 143234999 load imb.: force 21.8% Step Time Lambda 143235000 2864700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00850e+03 1.19094e+04 2.15695e+01 6.30883e+01 -8.94106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38354e+04 -1.48711e+04 -1.23115e+05 3.03747e+04 -9.27399e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 8.72434e+01 1.90986e-04 DD step 143239999 load imb.: force 21.9% Step Time Lambda 143240000 2864800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10904e+03 1.19576e+04 3.90257e+01 6.19458e+01 -8.89078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41031e+04 -1.50321e+04 -1.22875e+05 3.05940e+04 -9.22812e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 1.17881e+02 2.03826e-04 DD step 143244999 load imb.: force 24.5% Step Time Lambda 143245000 2864900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06926e+03 1.20919e+04 1.36051e+01 7.09001e+01 -8.95102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40722e+04 -1.49877e+04 -1.23325e+05 3.06930e+04 -9.26315e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -4.81808e+01 1.90097e-04 DD step 143249999 load imb.: force 24.5% Step Time Lambda 143250000 2865000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88027e+03 1.21791e+04 1.68322e+01 5.99790e+01 -8.94317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.50133e+04 -1.23461e+05 3.07358e+04 -9.27255e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -5.93089e+01 1.83824e-04 DD step 143254999 load imb.: force 23.0% Step Time Lambda 143255000 2865100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01104e+03 1.16718e+04 3.03797e+01 5.74104e+01 -8.96999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37064e+04 -1.47697e+04 -1.23405e+05 3.06185e+04 -9.27868e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 7.76418e-03 1.97183e-04 DD step 143259999 load imb.: force 25.1% Step Time Lambda 143260000 2865200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94021e+03 1.17872e+04 1.98925e+01 6.85824e+01 -8.93919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41047e+04 -1.48318e+04 -1.23513e+05 3.07693e+04 -9.27432e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 3.30110e+01 1.99758e-04 DD step 143264999 load imb.: force 22.3% Step Time Lambda 143265000 2865300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05365e+03 1.16970e+04 1.81007e+01 4.88040e+01 -9.01202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30873e+04 -1.49705e+04 -1.23360e+05 3.09103e+04 -9.24502e+04 Temperature Pressure (bar) Constr. rmsd 3.02738e+02 1.32390e+01 1.88958e-04 DD step 143269999 load imb.: force 24.6% Step Time Lambda 143270000 2865400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99618e+03 1.20329e+04 2.33063e+01 7.99137e+01 -8.88922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40734e+04 -1.51320e+04 -1.22965e+05 3.07886e+04 -9.21767e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 -4.37415e+01 2.00115e-04 DD step 143274999 load imb.: force 21.5% Step Time Lambda 143275000 2865500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90596e+03 1.19152e+04 2.42107e+01 6.18694e+01 -8.86119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42620e+04 -1.50826e+04 -1.23049e+05 3.04769e+04 -9.25724e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 -6.08958e+01 1.97885e-04 DD step 143279999 load imb.: force 20.2% Step Time Lambda 143280000 2865600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08460e+03 1.15869e+04 7.88508e+00 5.13851e+01 -8.97532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34519e+04 -1.48479e+04 -1.23322e+05 3.11427e+04 -9.21796e+04 Temperature Pressure (bar) Constr. rmsd 3.05015e+02 1.64133e+01 1.87534e-04 DD step 143284999 load imb.: force 21.4% Step Time Lambda 143285000 2865700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31319e+03 1.18481e+04 2.35362e+01 5.04558e+01 -8.99891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38735e+04 -1.50725e+04 -1.23700e+05 3.09726e+04 -9.27274e+04 Temperature Pressure (bar) Constr. rmsd 3.03349e+02 3.18673e+00 1.94638e-04 DD step 143289999 load imb.: force 21.6% Step Time Lambda 143290000 2865800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07688e+03 1.16910e+04 2.50352e+01 5.06407e+01 -8.95445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39981e+04 -1.50114e+04 -1.23710e+05 3.05840e+04 -9.31264e+04 Temperature Pressure (bar) Constr. rmsd 2.99543e+02 4.49829e+00 1.90521e-04 DD step 143294999 load imb.: force 26.5% Step Time Lambda 143295000 2865900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98652e+03 1.16701e+04 2.57141e+01 5.68450e+01 -8.97538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31810e+04 -1.48707e+04 -1.23066e+05 3.04131e+04 -9.26532e+04 Temperature Pressure (bar) Constr. rmsd 2.97870e+02 1.26067e+01 1.78573e-04 DD step 143299999 load imb.: force 23.3% Step Time Lambda 143300000 2866000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10015e+03 1.19950e+04 3.06072e+01 5.05424e+01 -8.91820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44709e+04 -1.50790e+04 -1.23556e+05 3.04265e+04 -9.31291e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 -7.15810e+01 1.94815e-04 DD step 143304999 load imb.: force 26.8% Step Time Lambda 143305000 2866100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18815e+03 1.17900e+04 1.75282e+01 5.62510e+01 -8.96010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31713e+04 -1.49937e+04 -1.22714e+05 3.03298e+04 -9.23843e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 3.34710e+00 2.04214e-04 DD step 143309999 load imb.: force 23.5% Step Time Lambda 143310000 2866200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70452e+03 1.20398e+04 1.51517e+01 6.03648e+01 -8.90282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43560e+04 -1.50372e+04 -1.23602e+05 3.07795e+04 -9.28221e+04 Temperature Pressure (bar) Constr. rmsd 3.01458e+02 3.75123e+01 2.01336e-04 DD step 143314999 load imb.: force 23.1% Step Time Lambda 143315000 2866300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19101e+03 1.18906e+04 1.35967e+01 6.11652e+01 -8.91230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.51051e+04 -1.23263e+05 3.03976e+04 -9.28658e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 4.19863e+01 1.85437e-04 DD step 143319999 load imb.: force 25.7% Step Time Lambda 143320000 2866400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12827e+03 1.19823e+04 1.31946e+01 5.58988e+01 -8.92920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.50952e+04 -1.23233e+05 3.01471e+04 -9.30860e+04 Temperature Pressure (bar) Constr. rmsd 2.95264e+02 -5.39777e+01 1.96001e-04 DD step 143324999 load imb.: force 22.2% Step Time Lambda 143325000 2866500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00659e+03 1.19094e+04 2.61941e+01 7.11046e+01 -8.95951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35409e+04 -1.49583e+04 -1.23081e+05 3.10106e+04 -9.20704e+04 Temperature Pressure (bar) Constr. rmsd 3.03721e+02 5.25689e+01 1.98612e-04 DD step 143329999 load imb.: force 21.9% Step Time Lambda 143330000 2866600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97221e+03 1.20422e+04 3.00534e+01 5.94021e+01 -8.95424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47713e+04 -1.51467e+04 -1.24357e+05 3.07228e+04 -9.36337e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 5.61106e+01 2.02064e-04 DD step 143334999 load imb.: force 26.0% Step Time Lambda 143335000 2866700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92608e+03 1.17300e+04 2.62249e+01 5.19523e+01 -8.88815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42509e+04 -1.49743e+04 -1.23372e+05 3.09514e+04 -9.24210e+04 Temperature Pressure (bar) Constr. rmsd 3.03141e+02 1.59167e+01 2.00530e-04 DD step 143339999 load imb.: force 22.6% Step Time Lambda 143340000 2866800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11045e+03 1.20963e+04 1.97088e+01 5.64565e+01 -8.91238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43318e+04 -1.50734e+04 -1.23246e+05 3.07794e+04 -9.24666e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 8.12868e+01 2.10600e-04 DD step 143344999 load imb.: force 21.4% Step Time Lambda 143345000 2866900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92992e+03 1.21153e+04 1.58209e+01 5.86384e+01 -8.95905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33061e+04 -1.50109e+04 -1.22788e+05 3.05913e+04 -9.21965e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 -7.38126e+01 2.01071e-04 DD step 143349999 load imb.: force 27.7% Step Time Lambda 143350000 2867000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77538e+03 1.18097e+04 1.55021e+01 7.05609e+01 -8.96200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41602e+04 -1.49492e+04 -1.24058e+05 3.02790e+04 -9.37794e+04 Temperature Pressure (bar) Constr. rmsd 2.96556e+02 6.65125e+01 1.87412e-04 DD step 143354999 load imb.: force 24.7% Step Time Lambda 143355000 2867100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79613e+03 1.17868e+04 1.98423e+01 4.02756e+01 -8.92705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37786e+04 -1.49596e+04 -1.23366e+05 3.07229e+04 -9.26427e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 -1.48841e+01 1.84003e-04 DD step 143359999 load imb.: force 27.1% Step Time Lambda 143360000 2867200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05955e+03 1.19566e+04 1.43615e+01 5.61040e+01 -8.95735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38690e+04 -1.51188e+04 -1.23475e+05 3.07536e+04 -9.27211e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 1.62391e+01 2.00775e-04 DD step 143364999 load imb.: force 25.6% Step Time Lambda 143365000 2867300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11414e+03 1.19214e+04 1.42957e+01 5.36230e+01 -8.94045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39119e+04 -1.50034e+04 -1.23216e+05 3.08906e+04 -9.23257e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 -4.07435e+01 2.03989e-04 DD step 143369999 load imb.: force 21.8% Step Time Lambda 143370000 2867400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93155e+03 1.18063e+04 2.23206e+01 6.69066e+01 -8.93998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35753e+04 -1.49110e+04 -1.23059e+05 3.04266e+04 -9.26325e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 1.46304e+01 2.00765e-04 DD step 143374999 load imb.: force 23.2% Step Time Lambda 143375000 2867500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01351e+03 1.18230e+04 1.42324e+01 4.96835e+01 -8.90156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33041e+04 -1.49229e+04 -1.22342e+05 3.02608e+04 -9.20814e+04 Temperature Pressure (bar) Constr. rmsd 2.96377e+02 -1.05154e+02 2.03455e-04 DD step 143379999 load imb.: force 23.2% Step Time Lambda 143380000 2867600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00613e+03 1.19455e+04 2.94082e+01 5.76759e+01 -8.96427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40414e+04 -1.50811e+04 -1.23727e+05 3.06372e+04 -9.30893e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 5.78017e+01 2.00041e-04 DD step 143384999 load imb.: force 25.0% Step Time Lambda 143385000 2867700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07857e+03 1.18749e+04 1.45771e+01 5.88961e+01 -8.98213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.50271e+04 -1.24133e+05 3.03896e+04 -9.37437e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 6.69298e+01 1.91833e-04 DD step 143389999 load imb.: force 26.3% Step Time Lambda 143390000 2867800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00450e+03 1.21017e+04 2.16138e+01 6.24205e+01 -8.86036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42589e+04 -1.50843e+04 -1.22757e+05 3.03639e+04 -9.23926e+04 Temperature Pressure (bar) Constr. rmsd 2.97388e+02 4.81217e+00 1.91529e-04 DD step 143394999 load imb.: force 24.2% Step Time Lambda 143395000 2867900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98391e+03 1.18170e+04 3.14762e+01 5.09728e+01 -8.91970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43929e+04 -1.49783e+04 -1.23685e+05 3.06636e+04 -9.30212e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 -5.37322e+00 1.94447e-04 DD step 143399999 load imb.: force 23.9% Step Time Lambda 143400000 2868000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91169e+03 1.19530e+04 2.11948e+01 6.78474e+01 -8.91147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41699e+04 -1.50925e+04 -1.23423e+05 3.03941e+04 -9.30293e+04 Temperature Pressure (bar) Constr. rmsd 2.97683e+02 -3.20803e+01 1.98541e-04 DD step 143404999 load imb.: force 19.3% Step Time Lambda 143405000 2868100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83716e+03 1.20209e+04 1.63860e+01 3.49670e+01 -8.91223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40446e+04 -1.49913e+04 -1.23249e+05 3.07360e+04 -9.25126e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 4.87988e+01 2.06175e-04 DD step 143409999 load imb.: force 21.9% Step Time Lambda 143410000 2868200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08921e+03 1.17825e+04 1.88800e+01 6.64684e+01 -8.95020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35335e+04 -1.49329e+04 -1.23011e+05 3.05430e+04 -9.24684e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 -2.93701e+01 1.97390e-04 DD step 143414999 load imb.: force 21.1% Step Time Lambda 143415000 2868300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93942e+03 1.20146e+04 2.22007e+01 3.24537e+01 -8.90265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42724e+04 -1.50601e+04 -1.23350e+05 3.05049e+04 -9.28454e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 -6.58652e+01 1.91278e-04 DD step 143419999 load imb.: force 25.0% Step Time Lambda 143420000 2868400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06383e+03 1.19126e+04 1.04726e+01 5.61452e+01 -8.91439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43769e+04 -1.51194e+04 -1.23597e+05 3.10254e+04 -9.25718e+04 Temperature Pressure (bar) Constr. rmsd 3.03866e+02 -4.38355e+01 2.05514e-04 DD step 143424999 load imb.: force 23.2% Step Time Lambda 143425000 2868500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84665e+03 1.18096e+04 2.07018e+01 4.69167e+01 -8.93749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39588e+04 -1.50092e+04 -1.23619e+05 3.07807e+04 -9.28384e+04 Temperature Pressure (bar) Constr. rmsd 3.01469e+02 -4.75023e+01 1.92376e-04 DD step 143429999 load imb.: force 22.8% Step Time Lambda 143430000 2868600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90504e+03 1.17303e+04 2.51439e+01 5.41018e+01 -8.91216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38264e+04 -1.47105e+04 -1.22944e+05 3.05245e+04 -9.24194e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 6.13892e+01 1.94785e-04 DD step 143434999 load imb.: force 20.1% Step Time Lambda 143435000 2868700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22244e+03 1.18824e+04 2.11389e+01 8.44223e+01 -8.92896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39941e+04 -1.50787e+04 -1.23152e+05 3.07021e+04 -9.24499e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 4.18954e+01 1.96209e-04 DD step 143439999 load imb.: force 23.8% Step Time Lambda 143440000 2868800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13085e+03 1.20309e+04 1.05155e+01 5.81294e+01 -8.89248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44325e+04 -1.50641e+04 -1.23191e+05 3.05620e+04 -9.26290e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 -2.58193e+01 2.05316e-04 DD step 143444999 load imb.: force 25.2% Step Time Lambda 143445000 2868900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05888e+03 1.19364e+04 1.72652e+01 4.46897e+01 -8.94985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39787e+04 -1.50152e+04 -1.23435e+05 3.10461e+04 -9.23890e+04 Temperature Pressure (bar) Constr. rmsd 3.04069e+02 -5.69780e+01 2.13107e-04 DD step 143449999 load imb.: force 26.5% Step Time Lambda 143450000 2869000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02770e+03 1.19149e+04 2.24384e+01 6.77673e+01 -8.90833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42086e+04 -1.50548e+04 -1.23314e+05 3.04138e+04 -9.29001e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 1.04589e+02 1.92556e-04 DD step 143454999 load imb.: force 25.1% Step Time Lambda 143455000 2869100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96487e+03 1.19068e+04 2.97209e+01 5.03123e+01 -8.97170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39342e+04 -1.50687e+04 -1.23768e+05 3.06538e+04 -9.31145e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 3.67271e+01 1.93624e-04 DD step 143459999 load imb.: force 26.0% Step Time Lambda 143460000 2869200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08800e+03 1.18456e+04 2.25581e+01 8.00926e+01 -8.89869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36411e+04 -1.50334e+04 -1.22625e+05 3.08587e+04 -9.17665e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 1.38293e+01 1.96556e-04 DD step 143464999 load imb.: force 25.1% Step Time Lambda 143465000 2869300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16537e+03 1.18439e+04 2.56994e+01 4.29780e+01 -8.88101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41376e+04 -1.50138e+04 -1.22884e+05 3.04366e+04 -9.24470e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 1.03787e+02 1.97430e-04 DD step 143469999 load imb.: force 23.7% Step Time Lambda 143470000 2869400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14676e+03 1.17885e+04 1.53265e+01 6.09382e+01 -8.93094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36929e+04 -1.50634e+04 -1.23054e+05 3.03348e+04 -9.27194e+04 Temperature Pressure (bar) Constr. rmsd 2.97102e+02 -1.13765e+01 1.98289e-04 DD step 143474999 load imb.: force 22.4% Step Time Lambda 143475000 2869500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89909e+03 1.18740e+04 2.33475e+01 6.24640e+01 -8.91771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37439e+04 -1.49991e+04 -1.23061e+05 3.05410e+04 -9.25202e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -9.14929e+01 1.99003e-04 DD step 143479999 load imb.: force 23.6% Step Time Lambda 143480000 2869600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91726e+03 1.19051e+04 2.39502e+01 6.73024e+01 -8.98570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39795e+04 -1.50125e+04 -1.23935e+05 3.08243e+04 -9.31109e+04 Temperature Pressure (bar) Constr. rmsd 3.01897e+02 -2.82561e+01 1.89170e-04 DD step 143484999 load imb.: force 23.4% Step Time Lambda 143485000 2869700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03772e+03 1.19993e+04 1.10012e+01 8.00875e+01 -8.94235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42113e+04 -1.50486e+04 -1.23555e+05 3.08300e+04 -9.27252e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -1.42290e+01 1.88703e-04 DD step 143489999 load imb.: force 21.9% Step Time Lambda 143490000 2869800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97082e+03 1.19843e+04 3.28959e+01 6.27706e+01 -8.89114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32611e+04 -1.48408e+04 -1.21962e+05 3.05646e+04 -9.13978e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 -1.09019e+02 1.96235e-04 DD step 143494999 load imb.: force 24.6% Step Time Lambda 143495000 2869900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07047e+03 1.19697e+04 1.60873e+01 6.23824e+01 -8.96929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34270e+04 -1.51555e+04 -1.23157e+05 3.05939e+04 -9.25629e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -7.15270e+01 1.94921e-04 DD step 143499999 load imb.: force 23.4% Step Time Lambda 143500000 2870000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09711e+03 1.17977e+04 1.46064e+01 7.15147e+01 -8.95298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41440e+04 -1.50648e+04 -1.23758e+05 3.08011e+04 -9.29565e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 -3.77110e+01 1.96502e-04 DD step 143504999 load imb.: force 23.9% Step Time Lambda 143505000 2870100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13051e+03 1.18241e+04 1.19700e+01 7.70887e+01 -8.93566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41068e+04 -1.50790e+04 -1.23499e+05 3.04608e+04 -9.30379e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 -2.35298e+00 1.89464e-04 DD step 143509999 load imb.: force 23.3% Step Time Lambda 143510000 2870200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08417e+03 1.15270e+04 1.05325e+01 6.41185e+01 -8.94223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35282e+04 -1.47995e+04 -1.23064e+05 3.03622e+04 -9.27020e+04 Temperature Pressure (bar) Constr. rmsd 2.97371e+02 -5.67894e+01 1.92724e-04 DD step 143514999 load imb.: force 26.6% Step Time Lambda 143515000 2870300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02622e+03 1.17648e+04 1.14411e+01 4.90907e+01 -8.88327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35130e+04 -1.50062e+04 -1.22500e+05 3.07011e+04 -9.17992e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -2.24267e+01 1.94266e-04 DD step 143519999 load imb.: force 21.8% Step Time Lambda 143520000 2870400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89457e+03 1.17834e+04 1.45761e+01 5.23587e+01 -8.90437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38175e+04 -1.49890e+04 -1.23105e+05 3.09460e+04 -9.21594e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 1.05335e+02 1.93362e-04 DD step 143524999 load imb.: force 24.8% Step Time Lambda 143525000 2870500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93047e+03 1.18710e+04 2.31507e+01 4.60113e+01 -8.96175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43373e+04 -1.50382e+04 -1.24122e+05 3.06682e+04 -9.34541e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -1.00635e+01 1.99767e-04 DD step 143529999 load imb.: force 24.5% Step Time Lambda 143530000 2870600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21099e+03 1.18892e+04 8.04122e+00 6.83429e+01 -8.93843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34906e+04 -1.50802e+04 -1.22779e+05 3.04349e+04 -9.23437e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 -5.73569e+01 2.01382e-04 DD step 143534999 load imb.: force 24.5% Step Time Lambda 143535000 2870700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03617e+03 1.18958e+04 2.83722e+01 5.81737e+01 -8.91691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39434e+04 -1.50613e+04 -1.23155e+05 3.07006e+04 -9.24547e+04 Temperature Pressure (bar) Constr. rmsd 3.00685e+02 -1.36253e+01 1.98344e-04 DD step 143539999 load imb.: force 26.4% Step Time Lambda 143540000 2870800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20121e+03 1.20285e+04 1.66901e+01 5.88250e+01 -8.90647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36305e+04 -1.50580e+04 -1.22448e+05 3.01900e+04 -9.22579e+04 Temperature Pressure (bar) Constr. rmsd 2.95685e+02 -7.16416e+00 2.14234e-04 DD step 143544999 load imb.: force 22.8% Step Time Lambda 143545000 2870900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14223e+03 1.20084e+04 1.29653e+01 6.89826e+01 -8.93768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40264e+04 -1.50074e+04 -1.23178e+05 3.05861e+04 -9.25920e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 3.28615e+01 1.93072e-04 DD step 143549999 load imb.: force 26.8% Step Time Lambda 143550000 2871000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92690e+03 1.21291e+04 2.28181e+01 7.70418e+01 -8.91250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41294e+04 -1.50433e+04 -1.23142e+05 3.06903e+04 -9.24515e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 6.06356e+00 1.95106e-04 DD step 143554999 load imb.: force 21.7% Step Time Lambda 143555000 2871100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97696e+03 1.19170e+04 2.23023e+01 9.15885e+01 -8.90039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40038e+04 -1.50835e+04 -1.23083e+05 3.10016e+04 -9.20817e+04 Temperature Pressure (bar) Constr. rmsd 3.03633e+02 2.01080e+01 1.98990e-04 DD step 143559999 load imb.: force 23.6% Step Time Lambda 143560000 2871200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96570e+03 1.18126e+04 2.30288e+01 3.90689e+01 -8.94322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34613e+04 -1.48880e+04 -1.22941e+05 3.07511e+04 -9.21900e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -6.13374e+01 1.90751e-04 DD step 143564999 load imb.: force 25.1% Step Time Lambda 143565000 2871300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09891e+03 1.19852e+04 2.06673e+01 4.98385e+01 -8.89703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39522e+04 -1.50240e+04 -1.22792e+05 3.05186e+04 -9.22733e+04 Temperature Pressure (bar) Constr. rmsd 2.98902e+02 1.08755e+02 1.93124e-04 DD step 143569999 load imb.: force 20.3% Step Time Lambda 143570000 2871400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09457e+03 1.18163e+04 1.08045e+01 4.58890e+01 -8.88638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39686e+04 -1.50053e+04 -1.22870e+05 3.11641e+04 -9.17060e+04 Temperature Pressure (bar) Constr. rmsd 3.05225e+02 1.70215e+01 1.99391e-04 Writing checkpoint, step 143573995 at Sun Apr 5 07:39:02 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Sun Apr 5 10:20:39 2015 Host: nid00334 pid: 1645 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 1618 1619 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 1612 1618 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.56 nm Y 3.13 nm Z 3.16 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.563 nm atoms separated by up to 5 constraints (-rcon) 1.563 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.77 Y 0.38 Z 0.38 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 143573995: 136 152 152 131 124 160 155 130 136 163 164 139 140 154 150 136 137 152 151 137 138 159 159 134 132 158 148 140 142 143 145 135 Grid: 4 x 5 x 5 cells Initial temperature: 303.214 K Started mdrun on node 0 Sun Apr 5 10:20:39 2015 Step Time Lambda 143573995 2871479.90000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27980e+03 1.22854e+04 2.50087e+01 5.65962e+01 -8.93484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46537e+04 -1.53045e+04 -1.23660e+05 3.09810e+04 -9.26788e+04 Temperature Pressure (bar) Constr. rmsd 3.03431e+02 7.31688e+01 0.00000e+00 DD step 143573999 load imb.: force 17.5% DD step 143574999 load imb.: force 20.5% Step Time Lambda 143575000 2871500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88168e+03 1.22597e+04 2.32529e+01 5.53794e+01 -8.87620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41550e+04 -1.51537e+04 -1.22851e+05 3.07333e+04 -9.21175e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 2.23351e+01 1.91506e-04 DD step 143579999 load imb.: force 21.6% Step Time Lambda 143580000 2871600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03061e+03 1.15784e+04 1.52165e+01 4.73321e+01 -8.89616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37361e+04 -1.49183e+04 -1.22944e+05 3.03913e+04 -9.25531e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 3.69215e+01 1.94228e-04 DD step 143584999 load imb.: force 23.7% Step Time Lambda 143585000 2871700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18852e+03 1.21439e+04 1.95028e+01 5.45555e+01 -8.93451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47548e+04 -1.49323e+04 -1.23626e+05 3.05379e+04 -9.30878e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 -2.44822e+01 1.93133e-04 DD step 143589999 load imb.: force 21.1% Step Time Lambda 143590000 2871800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00216e+03 1.18193e+04 3.64057e+01 6.41944e+01 -8.96941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33456e+04 -1.49408e+04 -1.23059e+05 3.04035e+04 -9.26550e+04 Temperature Pressure (bar) Constr. rmsd 2.97775e+02 -1.23157e+01 1.90593e-04 DD step 143594999 load imb.: force 23.1% Step Time Lambda 143595000 2871900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19261e+03 1.18431e+04 2.16154e+01 5.95358e+01 -8.92061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37568e+04 -1.50209e+04 -1.22867e+05 3.09333e+04 -9.19336e+04 Temperature Pressure (bar) Constr. rmsd 3.02964e+02 -9.42443e+01 2.11533e-04 DD step 143599999 load imb.: force 21.2% Step Time Lambda 143600000 2872000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93872e+03 1.19779e+04 1.27264e+01 7.87153e+01 -8.96293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44284e+04 -1.51334e+04 -1.24183e+05 3.09656e+04 -9.32175e+04 Temperature Pressure (bar) Constr. rmsd 3.03280e+02 -1.68066e+01 2.01223e-04 DD step 143604999 load imb.: force 18.8% Step Time Lambda 143605000 2872100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93499e+03 1.20128e+04 1.05738e+01 6.51721e+01 -8.94834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47471e+04 -1.50982e+04 -1.24305e+05 3.05576e+04 -9.37477e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 1.11741e+02 2.12488e-04 DD step 143609999 load imb.: force 20.3% Step Time Lambda 143610000 2872200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97353e+03 1.19857e+04 2.73430e+01 4.79061e+01 -9.00009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35207e+04 -1.49106e+04 -1.23398e+05 3.06592e+04 -9.27386e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 6.43178e+01 2.09337e-04 DD step 143614999 load imb.: force 24.1% Step Time Lambda 143615000 2872300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04172e+03 1.18372e+04 2.32586e+01 3.97035e+01 -8.95637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37732e+04 -1.50074e+04 -1.23402e+05 3.07227e+04 -9.26798e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 4.75788e+01 1.88494e-04 DD step 143619999 load imb.: force 21.7% Step Time Lambda 143620000 2872400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98249e+03 1.17158e+04 1.83083e+01 7.07406e+01 -8.92374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40839e+04 -1.49749e+04 -1.23509e+05 3.05830e+04 -9.29258e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 1.17384e+02 1.88127e-04 DD step 143624999 load imb.: force 21.4% Step Time Lambda 143625000 2872500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05658e+03 1.16630e+04 1.67921e+01 6.13233e+01 -8.96000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36336e+04 -1.48950e+04 -1.23331e+05 3.07129e+04 -9.26180e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 -6.01975e+01 1.97781e-04 DD step 143629999 load imb.: force 20.8% Step Time Lambda 143630000 2872600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92708e+03 1.18257e+04 1.53195e+01 4.68114e+01 -8.91949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36625e+04 -1.48514e+04 -1.22894e+05 3.05395e+04 -9.23544e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 -1.54954e+02 1.99376e-04 DD step 143634999 load imb.: force 21.6% Step Time Lambda 143635000 2872700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07500e+03 1.18123e+04 2.64316e+01 7.29871e+01 -8.93343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38856e+04 -1.49850e+04 -1.23218e+05 3.07937e+04 -9.24245e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 -1.03460e+02 1.93600e-04 DD step 143639999 load imb.: force 21.5% Step Time Lambda 143640000 2872800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15478e+03 1.19454e+04 1.87442e+01 6.64081e+01 -8.89274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40582e+04 -1.51478e+04 -1.22948e+05 3.07077e+04 -9.22403e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 6.65825e+01 2.04911e-04 DD step 143644999 load imb.: force 21.1% Step Time Lambda 143645000 2872900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20361e+03 1.17805e+04 1.49761e+01 6.43011e+01 -8.90740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38922e+04 -1.49593e+04 -1.22862e+05 3.08856e+04 -9.19766e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 8.65245e+01 2.06085e-04 DD step 143649999 load imb.: force 20.5% Step Time Lambda 143650000 2873000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06097e+03 1.18616e+04 2.31995e+01 7.24219e+01 -8.95498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35506e+04 -1.50185e+04 -1.23101e+05 3.02533e+04 -9.28475e+04 Temperature Pressure (bar) Constr. rmsd 2.96304e+02 -4.74441e+01 1.83820e-04 DD step 143654999 load imb.: force 20.8% Step Time Lambda 143655000 2873100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16261e+03 1.18137e+04 2.57707e+01 5.03387e+01 -8.92511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34703e+04 -1.49606e+04 -1.22630e+05 3.05472e+04 -9.20823e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 -7.92631e+00 1.90211e-04 DD step 143659999 load imb.: force 21.5% Step Time Lambda 143660000 2873200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13561e+03 1.16796e+04 2.47270e+01 6.05474e+01 -8.94940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34263e+04 -1.49657e+04 -1.22985e+05 3.08907e+04 -9.20947e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 2.99575e+01 2.05705e-04 DD step 143664999 load imb.: force 20.4% Step Time Lambda 143665000 2873300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10012e+03 1.17708e+04 2.18856e+01 4.37620e+01 -8.91907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37978e+04 -1.49386e+04 -1.22991e+05 3.07692e+04 -9.22214e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 1.76136e+01 2.10203e-04 DD step 143669999 load imb.: force 22.9% Step Time Lambda 143670000 2873400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11869e+03 1.18832e+04 2.11290e+01 6.89594e+01 -8.88125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33654e+04 -1.48983e+04 -1.21984e+05 3.03589e+04 -9.16253e+04 Temperature Pressure (bar) Constr. rmsd 2.97339e+02 -3.27753e+01 1.93725e-04 DD step 143674999 load imb.: force 25.0% Step Time Lambda 143675000 2873500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92866e+03 1.18939e+04 1.43736e+01 5.80439e+01 -8.88616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32744e+04 -1.49435e+04 -1.22184e+05 3.07437e+04 -9.14408e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 -9.05156e+01 1.91134e-04 DD step 143679999 load imb.: force 22.9% Step Time Lambda 143680000 2873600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18371e+03 1.17855e+04 2.54278e+01 7.06676e+01 -8.98684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41797e+04 -1.51340e+04 -1.24117e+05 3.09088e+04 -9.32080e+04 Temperature Pressure (bar) Constr. rmsd 3.02725e+02 -9.40550e+01 1.97935e-04 DD step 143684999 load imb.: force 21.0% Step Time Lambda 143685000 2873700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19410e+03 1.20760e+04 2.09284e+01 5.92708e+01 -8.95407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38213e+04 -1.51518e+04 -1.23163e+05 3.08342e+04 -9.23293e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 7.77109e+01 2.01501e-04 DD step 143689999 load imb.: force 22.7% Step Time Lambda 143690000 2873800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99326e+03 1.18080e+04 1.87792e+01 5.90317e+01 -8.94089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36284e+04 -1.49223e+04 -1.23081e+05 3.01615e+04 -9.29190e+04 Temperature Pressure (bar) Constr. rmsd 2.95405e+02 -5.33888e+00 1.90734e-04 DD step 143694999 load imb.: force 21.7% Step Time Lambda 143695000 2873900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09564e+03 1.18482e+04 1.81402e+01 5.42164e+01 -8.92439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42434e+04 -1.50514e+04 -1.23522e+05 3.04257e+04 -9.30967e+04 Temperature Pressure (bar) Constr. rmsd 2.97993e+02 3.04257e+01 1.87153e-04 DD step 143699999 load imb.: force 21.0% Step Time Lambda 143700000 2874000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07544e+03 1.16610e+04 1.81369e+01 5.79088e+01 -8.96891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36760e+04 -1.49649e+04 -1.23517e+05 3.10459e+04 -9.24716e+04 Temperature Pressure (bar) Constr. rmsd 3.04067e+02 1.28602e+02 1.98965e-04 DD step 143704999 load imb.: force 22.4% Step Time Lambda 143705000 2874100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27628e+03 1.21124e+04 1.46125e+01 7.61083e+01 -8.92599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41228e+04 -1.51416e+04 -1.23045e+05 3.09497e+04 -9.20951e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 1.73780e+01 1.89950e-04 DD step 143709999 load imb.: force 21.9% Step Time Lambda 143710000 2874200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27865e+03 1.20662e+04 2.42981e+01 5.95203e+01 -8.94744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45063e+04 -1.50399e+04 -1.23592e+05 3.12306e+04 -9.23614e+04 Temperature Pressure (bar) Constr. rmsd 3.05876e+02 -1.75564e+01 2.01120e-04 DD step 143714999 load imb.: force 23.4% Step Time Lambda 143715000 2874300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20807e+03 1.17810e+04 1.33275e+01 8.21765e+01 -8.93704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39491e+04 -1.50455e+04 -1.23280e+05 3.02646e+04 -9.30158e+04 Temperature Pressure (bar) Constr. rmsd 2.96415e+02 -2.43463e+01 1.99048e-04 DD step 143719999 load imb.: force 21.9% Step Time Lambda 143720000 2874400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20210e+03 1.18392e+04 1.70069e+01 3.97638e+01 -8.92791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35976e+04 -1.49983e+04 -1.22777e+05 3.11477e+04 -9.16292e+04 Temperature Pressure (bar) Constr. rmsd 3.05064e+02 3.06084e+01 1.96278e-04 DD step 143724999 load imb.: force 20.6% Step Time Lambda 143725000 2874500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24629e+03 1.19069e+04 2.06679e+01 7.87849e+01 -8.91720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39911e+04 -1.50651e+04 -1.22975e+05 3.03517e+04 -9.26238e+04 Temperature Pressure (bar) Constr. rmsd 2.97268e+02 3.13216e+01 1.93240e-04 DD step 143729999 load imb.: force 21.2% Step Time Lambda 143730000 2874600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03732e+03 1.20945e+04 1.05557e+01 6.41270e+01 -8.93903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.52650e+04 -1.23987e+05 3.07908e+04 -9.31963e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 4.86848e+01 1.96245e-04 DD step 143734999 load imb.: force 21.5% Step Time Lambda 143735000 2874700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16069e+03 1.18908e+04 2.84121e+01 5.81177e+01 -8.91854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38827e+04 -1.51027e+04 -1.23033e+05 3.06819e+04 -9.23509e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 2.24008e+01 1.86409e-04 DD step 143739999 load imb.: force 24.0% Step Time Lambda 143740000 2874800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02145e+03 1.18407e+04 1.10409e+01 4.87809e+01 -8.94198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43688e+04 -1.48510e+04 -1.23718e+05 3.06300e+04 -9.30877e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 2.24560e+00 1.88599e-04 DD step 143744999 load imb.: force 19.6% Step Time Lambda 143745000 2874900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09291e+03 1.19604e+04 1.27909e+01 6.99341e+01 -8.97148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41304e+04 -1.50231e+04 -1.23732e+05 3.06268e+04 -9.31055e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 6.32004e+00 1.95408e-04 DD step 143749999 load imb.: force 23.0% Step Time Lambda 143750000 2875000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17077e+03 1.19604e+04 1.65821e+01 6.33935e+01 -9.01184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39358e+04 -1.51245e+04 -1.23968e+05 3.07600e+04 -9.32075e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 -2.69616e+01 1.97712e-04 DD step 143754999 load imb.: force 22.2% Step Time Lambda 143755000 2875100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23317e+03 1.17927e+04 2.55600e+01 7.44658e+01 -8.90871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39481e+04 -1.50099e+04 -1.22919e+05 3.06171e+04 -9.23022e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -3.24708e+00 2.04387e-04 DD step 143759999 load imb.: force 22.5% Step Time Lambda 143760000 2875200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04471e+03 1.20069e+04 2.36806e+01 5.11302e+01 -8.92904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40902e+04 -1.51231e+04 -1.23377e+05 3.07095e+04 -9.26678e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -3.85937e+01 1.89814e-04 DD step 143764999 load imb.: force 20.0% Step Time Lambda 143765000 2875300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24053e+03 1.19761e+04 1.95559e+01 6.99428e+01 -8.91398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49273e+04 -1.51958e+04 -1.23957e+05 3.08262e+04 -9.31306e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 1.66502e+02 1.86736e-04 DD step 143769999 load imb.: force 20.4% Step Time Lambda 143770000 2875400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93839e+03 1.19904e+04 1.16290e+01 6.95898e+01 -8.85556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37089e+04 -1.49646e+04 -1.22219e+05 3.11411e+04 -9.10780e+04 Temperature Pressure (bar) Constr. rmsd 3.04999e+02 -4.72777e+01 2.01102e-04 DD step 143774999 load imb.: force 23.5% Step Time Lambda 143775000 2875500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03149e+03 1.19077e+04 1.20627e+01 5.99691e+01 -8.89620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36269e+04 -1.50568e+04 -1.22634e+05 3.10826e+04 -9.15519e+04 Temperature Pressure (bar) Constr. rmsd 3.04426e+02 8.64212e+01 2.00655e-04 DD step 143779999 load imb.: force 21.8% Step Time Lambda 143780000 2875600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09763e+03 1.17940e+04 1.58731e+01 6.48555e+01 -8.96810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40111e+04 -1.50543e+04 -1.23774e+05 3.05109e+04 -9.32632e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -1.78399e+01 1.96925e-04 DD step 143784999 load imb.: force 19.6% Step Time Lambda 143785000 2875700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14042e+03 1.18674e+04 1.11837e+01 5.01237e+01 -8.97578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45827e+04 -1.51672e+04 -1.24439e+05 3.08039e+04 -9.36347e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 1.10401e+01 1.99894e-04 DD step 143789999 load imb.: force 22.5% Step Time Lambda 143790000 2875800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15897e+03 1.18865e+04 9.56640e+00 6.68417e+01 -8.99106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35922e+04 -1.51440e+04 -1.23525e+05 3.10715e+04 -9.24535e+04 Temperature Pressure (bar) Constr. rmsd 3.04317e+02 -7.43469e+01 2.00231e-04 DD step 143794999 load imb.: force 21.2% Step Time Lambda 143795000 2875900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07440e+03 1.19515e+04 2.26788e+01 7.29396e+01 -8.89318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35943e+04 -1.50901e+04 -1.22495e+05 3.07355e+04 -9.17592e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -6.68020e+01 1.98253e-04 DD step 143799999 load imb.: force 22.6% Step Time Lambda 143800000 2876000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06111e+03 1.21390e+04 3.06618e+01 4.69394e+01 -8.93464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48418e+04 -1.52711e+04 -1.24182e+05 3.04404e+04 -9.37412e+04 Temperature Pressure (bar) Constr. rmsd 2.98137e+02 7.96633e+01 2.01995e-04 DD step 143804999 load imb.: force 21.9% Step Time Lambda 143805000 2876100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12848e+03 1.18131e+04 1.77880e+01 8.10485e+01 -8.93270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41067e+04 -1.51338e+04 -1.23527e+05 3.05061e+04 -9.30210e+04 Temperature Pressure (bar) Constr. rmsd 2.98780e+02 2.38840e+01 1.91090e-04 DD step 143809999 load imb.: force 22.3% Step Time Lambda 143810000 2876200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17362e+03 1.18684e+04 1.49360e+01 6.72461e+01 -8.95284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42795e+04 -1.51865e+04 -1.23870e+05 3.04576e+04 -9.34126e+04 Temperature Pressure (bar) Constr. rmsd 2.98305e+02 1.55919e+02 2.00073e-04 DD step 143814999 load imb.: force 22.5% Step Time Lambda 143815000 2876300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99604e+03 1.19146e+04 1.52376e+01 7.15472e+01 -8.91970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43329e+04 -1.51191e+04 -1.23652e+05 3.08199e+04 -9.28317e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 6.13562e+01 1.98551e-04 DD step 143819999 load imb.: force 20.1% Step Time Lambda 143820000 2876400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00272e+03 1.20853e+04 1.94110e+01 5.99198e+01 -8.96058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44506e+04 -1.51700e+04 -1.24059e+05 3.06442e+04 -9.34149e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 -1.18719e+02 2.00757e-04 DD step 143824999 load imb.: force 25.6% Step Time Lambda 143825000 2876500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13841e+03 1.20625e+04 2.98864e+01 5.26165e+01 -8.96741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40775e+04 -1.50771e+04 -1.23545e+05 3.05266e+04 -9.30186e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 1.81217e+01 1.93533e-04 DD step 143829999 load imb.: force 21.9% Step Time Lambda 143830000 2876600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95395e+03 1.19535e+04 8.26031e+00 6.38833e+01 -8.87105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41317e+04 -1.51390e+04 -1.23002e+05 3.05206e+04 -9.24810e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 4.65697e+00 1.98654e-04 DD step 143834999 load imb.: force 22.7% Step Time Lambda 143835000 2876700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95583e+03 1.17999e+04 6.63973e+00 8.84067e+01 -8.91791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34824e+04 -1.48982e+04 -1.22709e+05 3.10087e+04 -9.17003e+04 Temperature Pressure (bar) Constr. rmsd 3.03703e+02 -6.75612e+00 1.98122e-04 DD step 143839999 load imb.: force 23.1% Step Time Lambda 143840000 2876800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90591e+03 1.17906e+04 2.98076e+01 5.55664e+01 -8.91562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36285e+04 -1.49160e+04 -1.22919e+05 3.05377e+04 -9.23811e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 -4.69772e+01 1.94940e-04 DD step 143844999 load imb.: force 19.8% Step Time Lambda 143845000 2876900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98835e+03 1.19477e+04 3.70346e+01 5.98023e+01 -8.94105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.50590e+04 -1.23175e+05 3.03890e+04 -9.27865e+04 Temperature Pressure (bar) Constr. rmsd 2.97633e+02 -3.88860e+01 2.02621e-04 DD step 143849999 load imb.: force 23.5% Step Time Lambda 143850000 2877000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25477e+03 1.18916e+04 1.18094e+01 6.26301e+01 -8.97740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39872e+04 -1.50678e+04 -1.23608e+05 3.04175e+04 -9.31908e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 6.80448e+01 2.00534e-04 DD step 143854999 load imb.: force 22.3% Step Time Lambda 143855000 2877100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86785e+03 1.20890e+04 3.00079e+01 5.88351e+01 -8.95785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42261e+04 -1.51257e+04 -1.23885e+05 3.08612e+04 -9.30234e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 -4.08959e+00 1.89508e-04 DD step 143859999 load imb.: force 20.7% Step Time Lambda 143860000 2877200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03321e+03 1.19551e+04 9.07829e+00 5.33926e+01 -8.94849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39767e+04 -1.49857e+04 -1.23397e+05 3.09679e+04 -9.24286e+04 Temperature Pressure (bar) Constr. rmsd 3.03303e+02 1.11503e+02 1.91395e-04 DD step 143864999 load imb.: force 21.1% Step Time Lambda 143865000 2877300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79579e+03 1.18268e+04 1.28463e+01 7.99481e+01 -8.90420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44216e+04 -1.51300e+04 -1.23878e+05 3.06896e+04 -9.31888e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 -2.88188e+01 2.05693e-04 DD step 143869999 load imb.: force 23.4% Step Time Lambda 143870000 2877400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17358e+03 1.20178e+04 2.32507e+01 7.91915e+01 -8.89575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42193e+04 -1.51334e+04 -1.23016e+05 3.06312e+04 -9.23851e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 -1.86464e+01 1.95360e-04 DD step 143874999 load imb.: force 21.6% Step Time Lambda 143875000 2877500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18217e+03 1.20437e+04 1.17433e+01 5.14098e+01 -8.95916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42507e+04 -1.50959e+04 -1.23649e+05 3.04044e+04 -9.32446e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 -1.74238e+01 2.05840e-04 DD step 143879999 load imb.: force 20.7% Step Time Lambda 143880000 2877600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15941e+03 1.19747e+04 9.83500e+00 5.52508e+01 -8.91303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39112e+04 -1.50791e+04 -1.22921e+05 3.05282e+04 -9.23933e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 6.75766e+00 2.04888e-04 DD step 143884999 load imb.: force 23.8% Step Time Lambda 143885000 2877700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92757e+03 1.17853e+04 1.03891e+01 5.40547e+01 -8.93430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37896e+04 -1.48990e+04 -1.23254e+05 3.05767e+04 -9.26775e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 1.52429e+00 2.02995e-04 DD step 143889999 load imb.: force 22.6% Step Time Lambda 143890000 2877800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10973e+03 1.19201e+04 1.46392e+01 7.98293e+01 -8.96150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35279e+04 -1.50648e+04 -1.23083e+05 3.07278e+04 -9.23557e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 -4.82496e+01 1.90853e-04 DD step 143894999 load imb.: force 24.6% Step Time Lambda 143895000 2877900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16199e+03 1.18473e+04 3.20651e+01 4.38917e+01 -8.93579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40007e+04 -1.50149e+04 -1.23288e+05 3.04405e+04 -9.28477e+04 Temperature Pressure (bar) Constr. rmsd 2.98137e+02 -8.82149e+01 1.99936e-04 DD step 143899999 load imb.: force 21.2% Step Time Lambda 143900000 2878000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98994e+03 1.18270e+04 5.22582e+00 7.10225e+01 -8.93877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44007e+04 -1.51327e+04 -1.24028e+05 3.09250e+04 -9.31029e+04 Temperature Pressure (bar) Constr. rmsd 3.02883e+02 -4.63937e+01 2.04928e-04 DD step 143904999 load imb.: force 21.2% Step Time Lambda 143905000 2878100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15003e+03 1.18936e+04 2.13280e+01 4.23539e+01 -8.96181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.50919e+04 -1.23750e+05 3.05411e+04 -9.32092e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 -4.64044e+01 1.97006e-04 DD step 143909999 load imb.: force 20.3% Step Time Lambda 143910000 2878200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93062e+03 1.17048e+04 2.80689e+01 4.41707e+01 -8.91157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34646e+04 -1.48560e+04 -1.22729e+05 3.09330e+04 -9.17956e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 -4.00601e+00 1.84333e-04 DD step 143914999 load imb.: force 19.0% Step Time Lambda 143915000 2878300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15306e+03 1.18623e+04 2.23679e+01 5.82705e+01 -8.94001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40559e+04 -1.50509e+04 -1.23411e+05 3.07696e+04 -9.26414e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 3.62021e+01 2.01087e-04 DD step 143919999 load imb.: force 21.6% Step Time Lambda 143920000 2878400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03735e+03 1.17479e+04 1.58662e+01 7.51645e+01 -8.90509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36612e+04 -1.49673e+04 -1.22803e+05 3.01494e+04 -9.26537e+04 Temperature Pressure (bar) Constr. rmsd 2.95287e+02 4.71206e+01 2.07426e-04 DD step 143924999 load imb.: force 21.9% Step Time Lambda 143925000 2878500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81359e+03 1.17255e+04 1.72823e+01 5.10779e+01 -8.94899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36534e+04 -1.48318e+04 -1.23368e+05 3.03678e+04 -9.29999e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 -4.86538e+01 2.02837e-04 DD step 143929999 load imb.: force 20.2% Step Time Lambda 143930000 2878600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10121e+03 1.19305e+04 2.07716e+01 6.99263e+01 -8.92647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41666e+04 -1.49316e+04 -1.23241e+05 3.08192e+04 -9.24213e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 1.92451e+02 1.90796e-04 DD step 143934999 load imb.: force 19.9% Step Time Lambda 143935000 2878700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95961e+03 1.19209e+04 1.34494e+01 7.48177e+01 -8.91509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36546e+04 -1.49172e+04 -1.22754e+05 3.05655e+04 -9.21884e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 4.69495e-01 1.96520e-04 DD step 143939999 load imb.: force 22.0% Step Time Lambda 143940000 2878800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15433e+03 1.16598e+04 5.64030e+00 7.29351e+01 -8.94032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39755e+04 -1.50528e+04 -1.23539e+05 3.07147e+04 -9.28242e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 6.33916e+01 1.97592e-04 DD step 143944999 load imb.: force 21.3% Step Time Lambda 143945000 2878900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14104e+03 1.17156e+04 1.65875e+01 6.78995e+01 -8.97447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.49813e+04 -1.23783e+05 3.10252e+04 -9.27583e+04 Temperature Pressure (bar) Constr. rmsd 3.03864e+02 3.20862e+01 1.85898e-04 DD step 143949999 load imb.: force 22.1% Step Time Lambda 143950000 2879000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03308e+03 1.18898e+04 1.78266e+01 8.98835e+01 -8.95450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38114e+04 -1.49993e+04 -1.23325e+05 2.99670e+04 -9.33582e+04 Temperature Pressure (bar) Constr. rmsd 2.93500e+02 -1.18327e+01 1.86104e-04 DD step 143954999 load imb.: force 20.9% Step Time Lambda 143955000 2879100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88572e+03 1.18942e+04 1.32277e+01 5.99162e+01 -8.89091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43746e+04 -1.49951e+04 -1.23426e+05 3.03116e+04 -9.31141e+04 Temperature Pressure (bar) Constr. rmsd 2.96875e+02 -1.43563e+02 1.95843e-04 DD step 143959999 load imb.: force 20.7% Step Time Lambda 143960000 2879200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11620e+03 1.18101e+04 1.86594e+01 5.51347e+01 -8.92593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39434e+04 -1.49883e+04 -1.23191e+05 3.04338e+04 -9.27571e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 -6.28003e+01 1.85389e-04 DD step 143964999 load imb.: force 23.6% Step Time Lambda 143965000 2879300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96460e+03 1.20231e+04 1.72765e+01 7.28323e+01 -8.86611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40920e+04 -1.51451e+04 -1.22820e+05 3.04960e+04 -9.23244e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 8.12506e+01 1.95315e-04 DD step 143969999 load imb.: force 21.0% Step Time Lambda 143970000 2879400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06815e+03 1.19911e+04 1.33311e+01 5.93156e+01 -8.98102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38026e+04 -1.50950e+04 -1.23576e+05 3.07230e+04 -9.28528e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 -8.91093e+01 2.05417e-04 DD step 143974999 load imb.: force 20.7% Step Time Lambda 143975000 2879500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90988e+03 1.19393e+04 1.62220e+01 6.75773e+01 -8.87933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40671e+04 -1.50450e+04 -1.22972e+05 3.08136e+04 -9.21588e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 -8.43381e+01 2.04282e-04 DD step 143979999 load imb.: force 22.3% Step Time Lambda 143980000 2879600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11497e+03 1.20034e+04 2.79667e+01 5.28970e+01 -8.96393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39062e+04 -1.50360e+04 -1.23382e+05 3.04724e+04 -9.29099e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 6.99554e+01 1.98210e-04 DD step 143984999 load imb.: force 20.1% Step Time Lambda 143985000 2879700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15489e+03 1.20444e+04 2.43800e+01 6.02131e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39662e+04 -1.50783e+04 -1.23168e+05 3.02500e+04 -9.29175e+04 Temperature Pressure (bar) Constr. rmsd 2.96272e+02 5.48204e+01 1.93883e-04 DD step 143989999 load imb.: force 21.3% Step Time Lambda 143990000 2879800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97823e+03 1.19965e+04 8.67962e+00 5.52116e+01 -8.94565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42784e+04 -1.50785e+04 -1.23775e+05 3.06159e+04 -9.31589e+04 Temperature Pressure (bar) Constr. rmsd 2.99855e+02 3.06929e+01 1.97458e-04 DD step 143994999 load imb.: force 21.2% Step Time Lambda 143995000 2879900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93902e+03 1.20836e+04 9.41209e+00 6.18451e+01 -8.92883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35881e+04 -1.50111e+04 -1.22794e+05 3.09715e+04 -9.18221e+04 Temperature Pressure (bar) Constr. rmsd 3.03339e+02 -9.90791e+01 1.98079e-04 DD step 143999999 load imb.: force 23.0% Step Time Lambda 144000000 2880000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18854e+03 1.16329e+04 2.17434e+01 3.72368e+01 -8.94008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33884e+04 -1.49408e+04 -1.22850e+05 3.04027e+04 -9.24469e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 -1.35652e+01 2.03896e-04 DD step 144004999 load imb.: force 22.4% Step Time Lambda 144005000 2880100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95624e+03 1.19186e+04 1.50894e+01 6.76736e+01 -8.95134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43105e+04 -1.50657e+04 -1.23932e+05 3.01186e+04 -9.38134e+04 Temperature Pressure (bar) Constr. rmsd 2.94985e+02 -8.45532e+01 1.94024e-04 DD step 144009999 load imb.: force 24.0% Step Time Lambda 144010000 2880200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09082e+03 1.19275e+04 1.91425e+01 9.70224e+01 -8.95238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41214e+04 -1.51020e+04 -1.23613e+05 3.03136e+04 -9.32992e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 -6.00857e+01 1.82908e-04 DD step 144014999 load imb.: force 21.7% Step Time Lambda 144015000 2880300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12646e+03 1.19777e+04 1.01873e+01 4.73173e+01 -8.93536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40429e+04 -1.52343e+04 -1.23469e+05 3.09542e+04 -9.25150e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 3.29349e+00 1.97475e-04 DD step 144019999 load imb.: force 20.5% Step Time Lambda 144020000 2880400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93220e+03 1.19369e+04 1.38778e+01 7.07220e+01 -8.92717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47351e+04 -1.51505e+04 -1.24204e+05 3.07902e+04 -9.34134e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 -2.14179e+01 1.91869e-04 DD step 144024999 load imb.: force 21.4% Step Time Lambda 144025000 2880500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01588e+03 1.17840e+04 1.34569e+01 5.59461e+01 -8.92526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29531e+04 -1.49411e+04 -1.22278e+05 3.06028e+04 -9.16748e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 -1.40768e+02 1.86119e-04 DD step 144029999 load imb.: force 20.2% Step Time Lambda 144030000 2880600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22827e+03 1.18731e+04 1.76485e+01 4.04549e+01 -8.95025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38568e+04 -1.49884e+04 -1.23188e+05 3.05702e+04 -9.26181e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 -5.57550e+01 1.95795e-04 Writing checkpoint, step 144032080 at Sun Apr 5 10:35:39 2015 DD step 144034999 load imb.: force 21.2% Step Time Lambda 144035000 2880700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99055e+03 1.19698e+04 3.03982e+01 4.89174e+01 -8.91780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38090e+04 -1.50655e+04 -1.23013e+05 3.05683e+04 -9.24446e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 4.00329e+01 1.93292e-04 DD step 144039999 load imb.: force 18.8% Step Time Lambda 144040000 2880800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26089e+03 1.17390e+04 3.12654e+01 5.36920e+01 -8.93919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35387e+04 -1.51126e+04 -1.22958e+05 3.09062e+04 -9.20520e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 -6.45703e+00 1.94754e-04 DD step 144044999 load imb.: force 19.7% Step Time Lambda 144045000 2880900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08744e+03 1.18998e+04 1.36407e+01 8.37436e+01 -8.96964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39406e+04 -1.50320e+04 -1.23584e+05 3.10863e+04 -9.24980e+04 Temperature Pressure (bar) Constr. rmsd 3.04463e+02 -1.70565e+01 1.99492e-04 DD step 144049999 load imb.: force 23.5% Step Time Lambda 144050000 2881000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05515e+03 1.18839e+04 2.32401e+01 8.49701e+01 -8.95945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41031e+04 -1.50186e+04 -1.23669e+05 3.08480e+04 -9.28210e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 1.42576e+01 1.97985e-04 DD step 144054999 load imb.: force 22.6% Step Time Lambda 144055000 2881100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05023e+03 1.18595e+04 1.44060e+01 3.52758e+01 -8.97043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40718e+04 -1.50193e+04 -1.23836e+05 3.04400e+04 -9.33960e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 6.75847e+01 1.94881e-04 DD step 144059999 load imb.: force 23.3% Step Time Lambda 144060000 2881200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13238e+03 1.15949e+04 3.42857e+01 6.04626e+01 -8.96820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31166e+04 -1.48387e+04 -1.22815e+05 3.04734e+04 -9.23418e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 3.94843e+01 1.89040e-04 DD step 144064999 load imb.: force 23.7% Step Time Lambda 144065000 2881300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18876e+03 1.17877e+04 2.33296e+01 5.07616e+01 -8.94892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38688e+04 -1.49992e+04 -1.23307e+05 3.08961e+04 -9.24106e+04 Temperature Pressure (bar) Constr. rmsd 3.02600e+02 3.85705e+01 2.03266e-04 DD step 144069999 load imb.: force 23.0% Step Time Lambda 144070000 2881400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20594e+03 1.19004e+04 2.64856e+01 5.71809e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.51388e+04 -1.23834e+05 3.10076e+04 -9.28266e+04 Temperature Pressure (bar) Constr. rmsd 3.03692e+02 5.68228e+01 2.00048e-04 DD step 144074999 load imb.: force 21.4% Step Time Lambda 144075000 2881500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07035e+03 1.17453e+04 1.48256e+01 8.67220e+01 -8.97340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38485e+04 -1.49979e+04 -1.23663e+05 3.06982e+04 -9.29649e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 8.18945e+01 1.96414e-04 DD step 144079999 load imb.: force 22.6% Step Time Lambda 144080000 2881600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18267e+03 1.17831e+04 1.70972e+01 6.54704e+01 -8.98072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.50653e+04 -1.23617e+05 3.07903e+04 -9.28263e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -5.33200e+01 1.99889e-04 DD step 144084999 load imb.: force 19.1% Step Time Lambda 144085000 2881700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91980e+03 1.18130e+04 1.47348e+01 5.45616e+01 -8.95832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35370e+04 -1.49618e+04 -1.23280e+05 3.10468e+04 -9.22330e+04 Temperature Pressure (bar) Constr. rmsd 3.04076e+02 -6.97670e+01 2.15617e-04 DD step 144089999 load imb.: force 22.8% Step Time Lambda 144090000 2881800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90587e+03 1.17403e+04 1.34178e+01 6.23912e+01 -8.88157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33237e+04 -1.47871e+04 -1.22204e+05 3.06865e+04 -9.15180e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 1.30579e+01 2.10777e-04 DD step 144094999 load imb.: force 21.8% Step Time Lambda 144095000 2881900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98244e+03 1.18515e+04 1.93388e+01 3.97225e+01 -8.92176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38603e+04 -1.50160e+04 -1.23201e+05 3.14022e+04 -9.17986e+04 Temperature Pressure (bar) Constr. rmsd 3.07557e+02 -2.73200e+01 2.13570e-04 DD step 144099999 load imb.: force 23.0% Step Time Lambda 144100000 2882000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11662e+03 1.18995e+04 1.21877e+01 7.32322e+01 -8.95230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40660e+04 -1.50145e+04 -1.23502e+05 3.11678e+04 -9.23341e+04 Temperature Pressure (bar) Constr. rmsd 3.05261e+02 -5.28382e+01 1.94316e-04 DD step 144104999 load imb.: force 21.8% Step Time Lambda 144105000 2882100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18706e+03 1.16252e+04 1.50112e+01 4.13633e+01 -8.93649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37465e+04 -1.48330e+04 -1.23076e+05 3.08129e+04 -9.22629e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 6.85469e+01 1.93146e-04 DD step 144109999 load imb.: force 22.9% Step Time Lambda 144110000 2882200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07462e+03 1.16798e+04 2.11393e+01 9.46712e+01 -8.94699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35390e+04 -1.49671e+04 -1.23106e+05 3.08829e+04 -9.22229e+04 Temperature Pressure (bar) Constr. rmsd 3.02470e+02 -3.79894e+01 2.00482e-04 DD step 144114999 load imb.: force 21.1% Step Time Lambda 144115000 2882300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91240e+03 1.20206e+04 1.49177e+01 4.79936e+01 -8.92967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43584e+04 -1.52607e+04 -1.23920e+05 3.06835e+04 -9.32363e+04 Temperature Pressure (bar) Constr. rmsd 3.00518e+02 3.98803e+01 1.92054e-04 DD step 144119999 load imb.: force 21.1% Step Time Lambda 144120000 2882400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08325e+03 1.17507e+04 1.55922e+01 4.96826e+01 -8.95149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36752e+04 -1.49506e+04 -1.23241e+05 3.07647e+04 -9.24768e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 -4.52240e+01 1.92018e-04 DD step 144124999 load imb.: force 21.8% Step Time Lambda 144125000 2882500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06844e+03 1.18033e+04 1.69847e+01 5.39193e+01 -8.94348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38780e+04 -1.50491e+04 -1.23419e+05 3.05486e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -1.57945e+00 2.00922e-04 DD step 144129999 load imb.: force 21.3% Step Time Lambda 144130000 2882600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85189e+03 1.17815e+04 2.13951e+01 7.76018e+01 -8.96733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33424e+04 -1.49878e+04 -1.23271e+05 3.04220e+04 -9.28491e+04 Temperature Pressure (bar) Constr. rmsd 2.97957e+02 9.28560e+00 1.83885e-04 DD step 144134999 load imb.: force 21.6% Step Time Lambda 144135000 2882700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98108e+03 1.17733e+04 1.95236e+01 6.55691e+01 -8.96667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38630e+04 -1.50307e+04 -1.23721e+05 3.12317e+04 -9.24891e+04 Temperature Pressure (bar) Constr. rmsd 3.05887e+02 -4.80807e+01 2.03023e-04 DD step 144139999 load imb.: force 20.4% Step Time Lambda 144140000 2882800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00568e+03 1.17695e+04 1.56412e+01 5.45519e+01 -8.93843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35415e+04 -1.49635e+04 -1.23044e+05 3.05679e+04 -9.24760e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 4.96303e+01 1.89595e-04 DD step 144144999 load imb.: force 23.1% Step Time Lambda 144145000 2882900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06668e+03 1.18281e+04 2.07751e+01 6.82607e+01 -8.93766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37384e+04 -1.49746e+04 -1.23106e+05 3.04117e+04 -9.26941e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 8.45500e+00 1.97222e-04 DD step 144149999 load imb.: force 22.9% Step Time Lambda 144150000 2883000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91098e+03 1.20065e+04 8.51357e+00 5.45578e+01 -8.92112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40022e+04 -1.50656e+04 -1.23298e+05 3.06707e+04 -9.26277e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 6.70607e+00 1.90279e-04 DD step 144154999 load imb.: force 19.1% Step Time Lambda 144155000 2883100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37056e+03 1.20278e+04 1.45145e+01 3.66613e+01 -8.96806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40667e+04 -1.50358e+04 -1.23333e+05 3.07356e+04 -9.25979e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 3.60332e+01 2.07288e-04 DD step 144159999 load imb.: force 22.3% Step Time Lambda 144160000 2883200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08992e+03 1.19822e+04 1.89395e+01 6.06434e+01 -9.00851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38299e+04 -1.50868e+04 -1.23850e+05 3.02555e+04 -9.35947e+04 Temperature Pressure (bar) Constr. rmsd 2.96325e+02 -1.01328e+02 1.99707e-04 DD step 144164999 load imb.: force 20.9% Step Time Lambda 144165000 2883300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16432e+03 1.19089e+04 2.13318e+01 4.75769e+01 -8.93965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34378e+04 -1.51143e+04 -1.22806e+05 2.99685e+04 -9.28380e+04 Temperature Pressure (bar) Constr. rmsd 2.93514e+02 -5.11920e+01 1.96835e-04 DD step 144169999 load imb.: force 21.0% Step Time Lambda 144170000 2883400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88804e+03 1.19631e+04 1.55366e+01 7.25334e+01 -8.92245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39122e+04 -1.50001e+04 -1.23198e+05 3.07709e+04 -9.24267e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 -1.93635e+01 2.06363e-04 DD step 144174999 load imb.: force 22.7% Step Time Lambda 144175000 2883500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06710e+03 1.18641e+04 1.74197e+01 5.58293e+01 -8.97651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36864e+04 -1.49912e+04 -1.23438e+05 3.05019e+04 -9.29365e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 -1.11819e+02 1.99538e-04 DD step 144179999 load imb.: force 22.9% Step Time Lambda 144180000 2883600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93364e+03 1.20658e+04 2.10111e+01 5.60359e+01 -8.97155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45536e+04 -1.51600e+04 -1.24353e+05 3.06531e+04 -9.36996e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 9.81462e+01 2.03967e-04 DD step 144184999 load imb.: force 22.2% Step Time Lambda 144185000 2883700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24597e+03 1.19382e+04 2.78139e+01 5.70191e+01 -8.95109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41787e+04 -1.51405e+04 -1.23561e+05 3.10361e+04 -9.25250e+04 Temperature Pressure (bar) Constr. rmsd 3.03970e+02 -4.22661e+01 1.96864e-04 DD step 144189999 load imb.: force 20.9% Step Time Lambda 144190000 2883800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99388e+03 1.20201e+04 2.05945e+01 4.15095e+01 -8.92160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39847e+04 -1.49963e+04 -1.23121e+05 3.03694e+04 -9.27516e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 -4.43510e+01 1.97953e-04 DD step 144194999 load imb.: force 24.8% Step Time Lambda 144195000 2883900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92841e+03 1.18566e+04 1.17166e+01 3.48969e+01 -8.95635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40946e+04 -1.49630e+04 -1.23789e+05 3.08241e+04 -9.29654e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 -1.07760e+02 2.03398e-04 DD step 144199999 load imb.: force 24.2% Step Time Lambda 144200000 2884000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85943e+03 1.17630e+04 1.83296e+01 4.53021e+01 -8.92309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39030e+04 -1.49097e+04 -1.23358e+05 3.07138e+04 -9.26438e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 2.58765e+01 1.92078e-04 DD step 144204999 load imb.: force 22.4% Step Time Lambda 144205000 2884100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23100e+03 1.18484e+04 1.76221e+01 5.33569e+01 -8.96999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42893e+04 -1.50512e+04 -1.23890e+05 3.05172e+04 -9.33728e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 -4.65699e+01 1.78279e-04 DD step 144209999 load imb.: force 25.1% Step Time Lambda 144210000 2884200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71257e+03 1.16069e+04 2.01931e+01 7.16561e+01 -8.97320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37034e+04 -1.48270e+04 -1.23851e+05 3.03186e+04 -9.35325e+04 Temperature Pressure (bar) Constr. rmsd 2.96944e+02 -6.25012e+01 1.87996e-04 DD step 144214999 load imb.: force 24.1% Step Time Lambda 144215000 2884300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99217e+03 1.17288e+04 1.99040e+01 8.14739e+01 -8.92147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42250e+04 -1.48679e+04 -1.23485e+05 3.09234e+04 -9.25618e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 2.32217e+01 1.86820e-04 DD step 144219999 load imb.: force 20.4% Step Time Lambda 144220000 2884400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09210e+03 1.18538e+04 3.04962e+01 5.66002e+01 -8.95248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38638e+04 -1.49396e+04 -1.23295e+05 3.07423e+04 -9.25531e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 -2.24719e+01 1.89187e-04 DD step 144224999 load imb.: force 23.7% Step Time Lambda 144225000 2884500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15664e+03 1.19173e+04 2.09471e+01 4.60461e+01 -8.93423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.51146e+04 -1.23222e+05 3.08881e+04 -9.23339e+04 Temperature Pressure (bar) Constr. rmsd 3.02522e+02 -2.92365e+01 1.88382e-04 DD step 144229999 load imb.: force 22.8% Step Time Lambda 144230000 2884600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25919e+03 1.17447e+04 7.77179e+00 7.08986e+01 -8.94347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40193e+04 -1.50227e+04 -1.23394e+05 3.03850e+04 -9.30091e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 4.85846e+01 1.87838e-04 DD step 144234999 load imb.: force 20.2% Step Time Lambda 144235000 2884700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21203e+03 1.18747e+04 1.92857e+01 4.39769e+01 -8.90830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42521e+04 -1.52253e+04 -1.23410e+05 3.03163e+04 -9.30941e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 2.52652e+00 1.93046e-04 DD step 144239999 load imb.: force 20.2% Step Time Lambda 144240000 2884800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99659e+03 1.19694e+04 2.26504e+01 6.67652e+01 -8.95225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35934e+04 -1.49890e+04 -1.23050e+05 3.09475e+04 -9.21020e+04 Temperature Pressure (bar) Constr. rmsd 3.03103e+02 -9.62474e+00 1.98617e-04 DD step 144244999 load imb.: force 21.1% Step Time Lambda 144245000 2884900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98101e+03 1.18977e+04 2.36619e+01 5.99178e+01 -8.94123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47679e+04 -1.49913e+04 -1.24209e+05 3.10237e+04 -9.31855e+04 Temperature Pressure (bar) Constr. rmsd 3.03850e+02 2.23978e+01 2.06333e-04 DD step 144249999 load imb.: force 23.9% Step Time Lambda 144250000 2885000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97868e+03 1.18151e+04 1.33148e+01 4.49697e+01 -8.86961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38730e+04 -1.49556e+04 -1.22673e+05 3.00770e+04 -9.25957e+04 Temperature Pressure (bar) Constr. rmsd 2.94577e+02 2.07243e+01 2.06567e-04 DD step 144254999 load imb.: force 18.0% Step Time Lambda 144255000 2885100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98335e+03 1.18376e+04 3.20343e+01 4.73103e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34561e+04 -1.49404e+04 -1.22765e+05 3.07580e+04 -9.20073e+04 Temperature Pressure (bar) Constr. rmsd 3.01247e+02 5.51276e+01 2.12812e-04 DD step 144259999 load imb.: force 21.7% Step Time Lambda 144260000 2885200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08437e+03 1.17537e+04 1.67242e+01 5.26853e+01 -8.95511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40386e+04 -1.50177e+04 -1.23700e+05 3.04989e+04 -9.32011e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 -5.12527e+01 2.02847e-04 DD step 144264999 load imb.: force 24.4% Step Time Lambda 144265000 2885300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06469e+03 1.21453e+04 1.74842e+01 6.44728e+01 -8.95142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43106e+04 -1.51270e+04 -1.23660e+05 3.10200e+04 -9.26399e+04 Temperature Pressure (bar) Constr. rmsd 3.03813e+02 5.88886e+01 1.92213e-04 DD step 144269999 load imb.: force 21.8% Step Time Lambda 144270000 2885400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09594e+03 1.18395e+04 1.67747e+01 5.06881e+01 -8.98901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38510e+04 -1.51331e+04 -1.23871e+05 3.03595e+04 -9.35119e+04 Temperature Pressure (bar) Constr. rmsd 2.97344e+02 4.32168e+01 1.93970e-04 DD step 144274999 load imb.: force 21.2% Step Time Lambda 144275000 2885500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15387e+03 1.17742e+04 1.91472e+01 5.96728e+01 -8.95144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39143e+04 -1.49407e+04 -1.23363e+05 3.02071e+04 -9.31554e+04 Temperature Pressure (bar) Constr. rmsd 2.95851e+02 -4.37489e+01 1.92394e-04 DD step 144279999 load imb.: force 20.2% Step Time Lambda 144280000 2885600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02878e+03 1.17277e+04 1.68542e+01 6.77004e+01 -8.96648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33619e+04 -1.49418e+04 -1.23127e+05 3.02660e+04 -9.28614e+04 Temperature Pressure (bar) Constr. rmsd 2.96429e+02 2.80930e+01 1.80572e-04 DD step 144284999 load imb.: force 22.0% Step Time Lambda 144285000 2885700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01397e+03 1.18440e+04 1.39806e+01 5.76352e+01 -8.93053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38843e+04 -1.50025e+04 -1.23263e+05 3.02450e+04 -9.30176e+04 Temperature Pressure (bar) Constr. rmsd 2.96222e+02 5.58982e+01 1.92589e-04 DD step 144289999 load imb.: force 21.9% Step Time Lambda 144290000 2885800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96697e+03 1.18104e+04 2.20480e+01 5.68164e+01 -8.92767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39023e+04 -1.50553e+04 -1.23378e+05 3.08710e+04 -9.25070e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 -6.23640e+01 2.03713e-04 DD step 144294999 load imb.: force 21.9% Step Time Lambda 144295000 2885900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11428e+03 1.20301e+04 1.48742e+01 7.88031e+01 -8.92700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37839e+04 -1.51522e+04 -1.22968e+05 3.02967e+04 -9.26713e+04 Temperature Pressure (bar) Constr. rmsd 2.96729e+02 1.08789e+01 1.93371e-04 DD step 144299999 load imb.: force 23.1% Step Time Lambda 144300000 2886000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02408e+03 1.17347e+04 1.12908e+01 7.12356e+01 -8.95453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37155e+04 -1.49905e+04 -1.23410e+05 3.07152e+04 -9.26948e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 -9.74507e+01 1.88184e-04 DD step 144304999 load imb.: force 21.1% Step Time Lambda 144305000 2886100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17808e+03 1.18960e+04 1.94139e+01 5.34293e+01 -8.90893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42956e+04 -1.50606e+04 -1.23299e+05 3.05187e+04 -9.27798e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 1.85318e+01 2.02069e-04 DD step 144309999 load imb.: force 19.0% Step Time Lambda 144310000 2886200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92643e+03 1.16793e+04 2.40813e+01 6.68398e+01 -8.94696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35587e+04 -1.49646e+04 -1.23296e+05 3.08893e+04 -9.24069e+04 Temperature Pressure (bar) Constr. rmsd 3.02533e+02 -8.46529e+00 2.11117e-04 DD step 144314999 load imb.: force 22.6% Step Time Lambda 144315000 2886300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03427e+03 1.17968e+04 9.89924e+00 5.98893e+01 -8.96693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36227e+04 -1.49464e+04 -1.23338e+05 3.04496e+04 -9.28881e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 -1.23242e+01 1.86431e-04 DD step 144319999 load imb.: force 19.8% Step Time Lambda 144320000 2886400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15157e+03 1.18239e+04 1.35172e+01 6.09608e+01 -8.94101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34363e+04 -1.50388e+04 -1.22835e+05 3.06091e+04 -9.22262e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 -1.44582e+01 2.00505e-04 DD step 144324999 load imb.: force 24.2% Step Time Lambda 144325000 2886500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85290e+03 1.20173e+04 2.31104e+01 4.87929e+01 -8.90435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42994e+04 -1.50524e+04 -1.23453e+05 3.02839e+04 -9.31693e+04 Temperature Pressure (bar) Constr. rmsd 2.96604e+02 6.51159e+01 1.84797e-04 DD step 144329999 load imb.: force 20.7% Step Time Lambda 144330000 2886600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16415e+03 1.21699e+04 1.17066e+01 6.12505e+01 -8.94265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47203e+04 -1.52871e+04 -1.24027e+05 3.03203e+04 -9.37066e+04 Temperature Pressure (bar) Constr. rmsd 2.96960e+02 9.12841e+01 1.90661e-04 DD step 144334999 load imb.: force 19.8% Step Time Lambda 144335000 2886700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14938e+03 1.18541e+04 2.22326e+01 5.55962e+01 -8.91602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39516e+04 -1.50733e+04 -1.23104e+05 3.07628e+04 -9.23410e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 2.00202e+01 1.96283e-04 DD step 144339999 load imb.: force 20.2% Step Time Lambda 144340000 2886800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01462e+03 1.18931e+04 2.02709e+01 6.96068e+01 -8.94598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38911e+04 -1.51084e+04 -1.23462e+05 3.00716e+04 -9.33901e+04 Temperature Pressure (bar) Constr. rmsd 2.94525e+02 -3.01629e+01 1.91649e-04 DD step 144344999 load imb.: force 21.8% Step Time Lambda 144345000 2886900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08538e+03 1.19398e+04 2.41690e+01 5.13019e+01 -8.92488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.50550e+04 -1.23565e+05 2.98280e+04 -9.37366e+04 Temperature Pressure (bar) Constr. rmsd 2.92139e+02 7.98491e+01 2.02410e-04 DD step 144349999 load imb.: force 20.2% Step Time Lambda 144350000 2887000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07360e+03 1.19480e+04 2.91023e+01 7.96131e+01 -8.96547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40863e+04 -1.50687e+04 -1.23679e+05 3.06338e+04 -9.30455e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 2.01992e+01 2.08357e-04 DD step 144354999 load imb.: force 22.1% Step Time Lambda 144355000 2887100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95043e+03 1.19781e+04 1.24573e+01 9.29644e+01 -8.98095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.49493e+04 -1.23791e+05 3.07790e+04 -9.30116e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 6.50244e+01 1.95988e-04 DD step 144359999 load imb.: force 20.5% Step Time Lambda 144360000 2887200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05791e+03 1.17585e+04 1.51752e+01 6.81854e+01 -8.87281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32509e+04 -1.48615e+04 -1.21941e+05 3.11700e+04 -9.07708e+04 Temperature Pressure (bar) Constr. rmsd 3.05282e+02 -9.93538e+01 2.01355e-04 DD step 144364999 load imb.: force 21.7% Step Time Lambda 144365000 2887300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12445e+03 1.19377e+04 1.20626e+01 5.67819e+01 -8.87790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45761e+04 -1.50625e+04 -1.23287e+05 3.05674e+04 -9.27192e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 2.67640e+01 1.95854e-04 DD step 144369999 load imb.: force 19.5% Step Time Lambda 144370000 2887400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04320e+03 1.20200e+04 9.85493e+00 4.92287e+01 -8.92625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37805e+04 -1.51220e+04 -1.23043e+05 3.07991e+04 -9.22436e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 -1.32592e+02 2.00332e-04 DD step 144374999 load imb.: force 23.5% Step Time Lambda 144375000 2887500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90620e+03 1.18188e+04 2.09017e+01 5.35283e+01 -8.89118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38010e+04 -1.49337e+04 -1.22847e+05 3.09748e+04 -9.18723e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 4.79070e+01 2.03058e-04 DD step 144379999 load imb.: force 20.9% Step Time Lambda 144380000 2887600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15301e+03 1.20089e+04 1.58345e+01 4.70614e+01 -8.96763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42129e+04 -1.51576e+04 -1.23822e+05 3.07436e+04 -9.30783e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 5.78086e+01 2.01641e-04 DD step 144384999 load imb.: force 19.2% Step Time Lambda 144385000 2887700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01730e+03 1.17549e+04 1.65210e+01 7.25934e+01 -8.95898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37283e+04 -1.49602e+04 -1.23417e+05 3.10546e+04 -9.23623e+04 Temperature Pressure (bar) Constr. rmsd 3.04152e+02 -6.23629e+01 1.97674e-04 DD step 144389999 load imb.: force 21.7% Step Time Lambda 144390000 2887800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15296e+03 1.18868e+04 1.25329e+01 4.53455e+01 -8.97971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36767e+04 -1.49837e+04 -1.23360e+05 3.05924e+04 -9.27674e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 3.76298e+01 1.93539e-04 DD step 144394999 load imb.: force 19.0% Step Time Lambda 144395000 2887900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09642e+03 1.19652e+04 1.99469e+01 4.24811e+01 -8.94777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38423e+04 -1.49813e+04 -1.23177e+05 3.05430e+04 -9.26342e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 3.69066e+01 1.98688e-04 DD step 144399999 load imb.: force 21.9% Step Time Lambda 144400000 2888000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11621e+03 1.18648e+04 2.47599e+01 5.14539e+01 -8.98916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40671e+04 -1.50850e+04 -1.23986e+05 3.05220e+04 -9.34644e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 6.55490e+01 2.03241e-04 DD step 144404999 load imb.: force 20.1% Step Time Lambda 144405000 2888100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09862e+03 1.20995e+04 3.74902e+01 5.90200e+01 -8.92707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42655e+04 -1.50936e+04 -1.23335e+05 3.09120e+04 -9.24232e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 -3.94057e+01 1.93947e-04 DD step 144409999 load imb.: force 26.4% Step Time Lambda 144410000 2888200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13260e+03 1.17511e+04 8.64981e+00 8.43037e+01 -8.90508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42034e+04 -1.50025e+04 -1.23280e+05 3.07467e+04 -9.25333e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 -8.35575e+01 1.81070e-04 DD step 144414999 load imb.: force 21.8% Step Time Lambda 144415000 2888300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11803e+03 1.19409e+04 1.05958e+01 5.65866e+01 -8.86229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43287e+04 -1.52638e+04 -1.23089e+05 3.04260e+04 -9.26632e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 2.37079e+01 1.87870e-04 DD step 144419999 load imb.: force 19.9% Step Time Lambda 144420000 2888400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00473e+03 1.17506e+04 1.75546e+01 5.26481e+01 -8.93720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36721e+04 -1.49509e+04 -1.23169e+05 3.04739e+04 -9.26956e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 2.37989e+01 1.90713e-04 DD step 144424999 load imb.: force 20.0% Step Time Lambda 144425000 2888500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12269e+03 1.20404e+04 9.87267e+00 4.39264e+01 -8.92124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39877e+04 -1.51612e+04 -1.23144e+05 3.07292e+04 -9.24152e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 8.43046e+01 2.00050e-04 DD step 144429999 load imb.: force 22.3% Step Time Lambda 144430000 2888600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09084e+03 1.19070e+04 2.29150e+01 4.42709e+01 -8.97579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39057e+04 -1.50745e+04 -1.23673e+05 3.10187e+04 -9.26545e+04 Temperature Pressure (bar) Constr. rmsd 3.03800e+02 -1.13116e+01 2.16220e-04 DD step 144434999 load imb.: force 20.4% Step Time Lambda 144435000 2888700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11739e+03 1.17953e+04 2.03138e+01 4.28298e+01 -8.90990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38568e+04 -1.49709e+04 -1.22951e+05 3.05224e+04 -9.24285e+04 Temperature Pressure (bar) Constr. rmsd 2.98940e+02 1.01989e+01 2.03724e-04 DD step 144439999 load imb.: force 21.2% Step Time Lambda 144440000 2888800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07270e+03 1.16121e+04 1.51263e+01 5.41714e+01 -8.94649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35830e+04 -1.49554e+04 -1.23249e+05 3.07064e+04 -9.25428e+04 Temperature Pressure (bar) Constr. rmsd 3.00741e+02 -5.64726e+00 1.96718e-04 DD step 144444999 load imb.: force 21.3% Step Time Lambda 144445000 2888900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15305e+03 1.18725e+04 1.56229e+01 6.06601e+01 -8.94089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40150e+04 -1.49295e+04 -1.23252e+05 2.99971e+04 -9.32546e+04 Temperature Pressure (bar) Constr. rmsd 2.93795e+02 2.30020e+01 2.02365e-04 DD step 144449999 load imb.: force 21.2% Step Time Lambda 144450000 2889000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08743e+03 1.19297e+04 1.35675e+01 6.14569e+01 -8.98517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37431e+04 -1.50510e+04 -1.23554e+05 3.08293e+04 -9.27245e+04 Temperature Pressure (bar) Constr. rmsd 3.01945e+02 -3.70947e+01 2.06736e-04 DD step 144454999 load imb.: force 23.5% Step Time Lambda 144455000 2889100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16292e+03 1.19625e+04 1.41132e+01 4.99274e+01 -8.96503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37693e+04 -1.49923e+04 -1.23222e+05 3.07080e+04 -9.25144e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 3.88948e+01 1.90278e-04 DD step 144459999 load imb.: force 20.9% Step Time Lambda 144460000 2889200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95587e+03 1.18114e+04 1.22255e+01 6.62572e+01 -8.91886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41027e+04 -1.50722e+04 -1.23518e+05 3.05880e+04 -9.29298e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 5.64051e+01 2.01861e-04 DD step 144464999 load imb.: force 20.7% Step Time Lambda 144465000 2889300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02407e+03 1.19033e+04 2.41726e+01 5.59888e+01 -8.89144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41428e+04 -1.50303e+04 -1.23080e+05 3.08321e+04 -9.22480e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 -5.55823e+01 2.06124e-04 DD step 144469999 load imb.: force 20.6% Step Time Lambda 144470000 2889400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96317e+03 1.18003e+04 1.22450e+01 6.35619e+01 -8.91249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38021e+04 -1.48838e+04 -1.22971e+05 3.06020e+04 -9.23695e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 5.80652e+01 1.89556e-04 DD step 144474999 load imb.: force 22.5% Step Time Lambda 144475000 2889500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02527e+03 1.18347e+04 1.90356e+01 6.74452e+01 -8.93225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36344e+04 -1.50315e+04 -1.23042e+05 3.06903e+04 -9.23518e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 9.54965e+01 1.94198e-04 DD step 144479999 load imb.: force 22.3% Step Time Lambda 144480000 2889600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85020e+03 1.18601e+04 1.43611e+01 5.99249e+01 -8.86743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46456e+04 -1.50762e+04 -1.23612e+05 3.05093e+04 -9.31022e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 1.38950e+01 1.93792e-04 DD step 144484999 load imb.: force 22.1% Step Time Lambda 144485000 2889700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08380e+03 1.22043e+04 9.79272e+00 6.08501e+01 -8.93478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41220e+04 -1.51367e+04 -1.23248e+05 3.10818e+04 -9.21659e+04 Temperature Pressure (bar) Constr. rmsd 3.04419e+02 -8.45716e+01 1.97881e-04 Writing checkpoint, step 144489730 at Sun Apr 5 10:50:39 2015 DD step 144489999 load imb.: force 23.7% Step Time Lambda 144490000 2889800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16801e+03 1.18409e+04 1.81578e+01 5.54180e+01 -8.95226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41703e+04 -1.50421e+04 -1.23652e+05 3.06390e+04 -9.30135e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 4.41316e+01 1.87147e-04 DD step 144494999 load imb.: force 19.0% Step Time Lambda 144495000 2889900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23244e+03 1.20379e+04 7.27435e+00 5.28403e+01 -8.89429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47850e+04 -1.52020e+04 -1.23599e+05 3.08629e+04 -9.27364e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 1.09267e+02 1.93404e-04 DD step 144499999 load imb.: force 20.9% Step Time Lambda 144500000 2890000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28383e+03 1.19984e+04 2.32102e+01 5.25874e+01 -8.89347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44571e+04 -1.52481e+04 -1.23282e+05 3.05926e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 -5.73550e+01 2.01728e-04 DD step 144504999 load imb.: force 25.4% Step Time Lambda 144505000 2890100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04041e+03 1.17146e+04 1.55925e+01 7.87319e+01 -8.87892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39538e+04 -1.49778e+04 -1.22871e+05 3.12937e+04 -9.15777e+04 Temperature Pressure (bar) Constr. rmsd 3.06494e+02 -3.41799e+01 2.10437e-04 DD step 144509999 load imb.: force 21.5% Step Time Lambda 144510000 2890200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15648e+03 1.20333e+04 2.94624e+01 3.64913e+01 -8.92759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42821e+04 -1.51243e+04 -1.23427e+05 3.07992e+04 -9.26273e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -6.76812e+01 1.95938e-04 DD step 144514999 load imb.: force 23.6% Step Time Lambda 144515000 2890300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00305e+03 1.18968e+04 1.78575e+01 6.62387e+01 -8.90662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39688e+04 -1.50453e+04 -1.23096e+05 3.10443e+04 -9.20520e+04 Temperature Pressure (bar) Constr. rmsd 3.04052e+02 1.66548e+01 1.89721e-04 DD step 144519999 load imb.: force 24.7% Step Time Lambda 144520000 2890400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08103e+03 1.20142e+04 1.60705e+01 6.23013e+01 -8.95530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40170e+04 -1.50051e+04 -1.23401e+05 3.06595e+04 -9.27419e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -8.32826e+00 1.91973e-04 DD step 144524999 load imb.: force 20.9% Step Time Lambda 144525000 2890500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25614e+03 1.20502e+04 1.91280e+01 5.32371e+01 -8.94706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41726e+04 -1.51594e+04 -1.23424e+05 3.03611e+04 -9.30627e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 1.60492e+01 1.92640e-04 DD step 144529999 load imb.: force 19.5% Step Time Lambda 144530000 2890600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95143e+03 1.19596e+04 1.77346e+01 8.08992e+01 -9.00531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38690e+04 -1.49357e+04 -1.23848e+05 3.01503e+04 -9.36978e+04 Temperature Pressure (bar) Constr. rmsd 2.95296e+02 -1.11361e+02 1.94961e-04 DD step 144534999 load imb.: force 21.1% Step Time Lambda 144535000 2890700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11304e+03 1.18621e+04 3.00625e+01 7.24231e+01 -8.86632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42053e+04 -1.50205e+04 -1.22811e+05 3.04280e+04 -9.23835e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 3.04340e+01 2.01290e-04 DD step 144539999 load imb.: force 23.1% Step Time Lambda 144540000 2890800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27630e+03 1.18870e+04 1.61335e+01 4.32790e+01 -8.98586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36487e+04 -1.50319e+04 -1.23316e+05 3.04909e+04 -9.28254e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -1.77328e+01 2.01361e-04 DD step 144544999 load imb.: force 21.6% Step Time Lambda 144545000 2890900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04598e+03 1.16111e+04 1.68228e+01 5.81688e+01 -8.90352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36594e+04 -1.49622e+04 -1.22925e+05 3.07198e+04 -9.22050e+04 Temperature Pressure (bar) Constr. rmsd 3.00873e+02 1.98198e+01 1.86876e-04 DD step 144549999 load imb.: force 20.6% Step Time Lambda 144550000 2891000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11709e+03 1.19697e+04 1.83169e+01 4.39784e+01 -8.95036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37480e+04 -1.49238e+04 -1.23026e+05 3.06128e+04 -9.24135e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 -6.85581e+01 2.10259e-04 DD step 144554999 load imb.: force 19.5% Step Time Lambda 144555000 2891100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16752e+03 1.18077e+04 9.39660e+00 6.29894e+01 -8.97712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35036e+04 -1.49907e+04 -1.23218e+05 3.04067e+04 -9.28112e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 2.89749e+01 1.97358e-04 DD step 144559999 load imb.: force 20.1% Step Time Lambda 144560000 2891200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02686e+03 1.19387e+04 2.19048e+01 5.79027e+01 -8.92555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36575e+04 -1.50630e+04 -1.22931e+05 3.04746e+04 -9.24560e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 -3.29768e+01 2.03030e-04 DD step 144564999 load imb.: force 23.1% Step Time Lambda 144565000 2891300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25037e+03 1.17244e+04 1.78216e+01 5.60594e+01 -8.97211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38048e+04 -1.50704e+04 -1.23548e+05 3.06031e+04 -9.29447e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 7.14244e+00 1.97862e-04 DD step 144569999 load imb.: force 19.5% Step Time Lambda 144570000 2891400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02203e+03 1.18646e+04 1.52422e+01 4.47731e+01 -8.90791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40354e+04 -1.49676e+04 -1.23135e+05 3.06765e+04 -9.24590e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 6.60402e+01 1.99629e-04 DD step 144574999 load imb.: force 19.1% Step Time Lambda 144575000 2891500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14756e+03 1.16926e+04 1.97255e+01 5.60024e+01 -8.97112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38001e+04 -1.50066e+04 -1.23602e+05 3.05589e+04 -9.30431e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 3.14109e+01 1.89403e-04 DD step 144579999 load imb.: force 21.1% Step Time Lambda 144580000 2891600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89642e+03 1.17948e+04 2.24188e+01 5.43716e+01 -8.90610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40175e+04 -1.49652e+04 -1.23276e+05 3.05972e+04 -9.26784e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 7.59401e+01 1.95924e-04 DD step 144584999 load imb.: force 24.8% Step Time Lambda 144585000 2891700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18678e+03 1.19014e+04 1.70276e+01 7.02652e+01 -9.01278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44535e+04 -1.50145e+04 -1.24420e+05 3.08641e+04 -9.35562e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 6.87167e+01 2.04287e-04 DD step 144589999 load imb.: force 21.2% Step Time Lambda 144590000 2891800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06229e+03 1.19469e+04 1.56980e+01 6.38905e+01 -8.95233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44342e+04 -1.51088e+04 -1.23978e+05 3.07754e+04 -9.32022e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 -7.24930e+01 1.94504e-04 DD step 144594999 load imb.: force 22.2% Step Time Lambda 144595000 2891900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06646e+03 1.18150e+04 1.30271e+01 6.14964e+01 -8.96492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43093e+04 -1.50084e+04 -1.24011e+05 3.06171e+04 -9.33938e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -2.63941e+01 1.95085e-04 DD step 144599999 load imb.: force 21.8% Step Time Lambda 144600000 2892000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10280e+03 1.17718e+04 1.77729e+01 6.82271e+01 -8.91309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41232e+04 -1.50247e+04 -1.23318e+05 3.05637e+04 -9.27544e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -1.40596e+01 1.89377e-04 DD step 144604999 load imb.: force 19.3% Step Time Lambda 144605000 2892100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05896e+03 1.17703e+04 2.78355e+01 6.67456e+01 -8.95669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39923e+04 -1.49130e+04 -1.23548e+05 3.07928e+04 -9.27555e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 -2.77673e+01 1.95103e-04 DD step 144609999 load imb.: force 21.1% Step Time Lambda 144610000 2892200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09301e+03 1.20751e+04 2.01174e+01 8.29045e+01 -8.95053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42165e+04 -1.51754e+04 -1.23626e+05 3.03178e+04 -9.33084e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 2.96910e+01 1.90995e-04 DD step 144614999 load imb.: force 23.3% Step Time Lambda 144615000 2892300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89966e+03 1.17911e+04 9.60246e+00 6.39414e+01 -8.94569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38457e+04 -1.49642e+04 -1.23503e+05 3.05694e+04 -9.29331e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 4.37529e+01 1.89335e-04 DD step 144619999 load imb.: force 21.5% Step Time Lambda 144620000 2892400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03497e+03 1.18235e+04 1.39723e+01 4.83887e+01 -8.89082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41043e+04 -1.49461e+04 -1.23038e+05 3.04082e+04 -9.26295e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 8.89093e+00 1.95224e-04 DD step 144624999 load imb.: force 20.0% Step Time Lambda 144625000 2892500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10453e+03 1.17749e+04 1.45783e+01 6.45135e+01 -8.99885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.49550e+04 -1.24043e+05 3.06577e+04 -9.33851e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 4.00277e+01 1.93878e-04 DD step 144629999 load imb.: force 21.6% Step Time Lambda 144630000 2892600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13442e+03 1.16732e+04 1.37492e+01 5.25286e+01 -8.94483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36023e+04 -1.49795e+04 -1.23156e+05 3.04729e+04 -9.26833e+04 Temperature Pressure (bar) Constr. rmsd 2.98455e+02 -1.69605e+02 1.88846e-04 DD step 144634999 load imb.: force 21.1% Step Time Lambda 144635000 2892700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05956e+03 1.17783e+04 2.45508e+01 6.85810e+01 -8.93823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41607e+04 -1.50564e+04 -1.23668e+05 3.04548e+04 -9.32136e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 4.63358e+00 1.93644e-04 DD step 144639999 load imb.: force 20.5% Step Time Lambda 144640000 2892800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05319e+03 1.24110e+04 1.50129e+01 6.09711e+01 -8.90011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51349e+04 -1.53269e+04 -1.23923e+05 3.05393e+04 -9.33834e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 4.75894e+01 1.96476e-04 DD step 144644999 load imb.: force 21.2% Step Time Lambda 144645000 2892900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91532e+03 1.20391e+04 2.24443e+01 5.37394e+01 -8.85603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.52204e+04 -1.23347e+05 3.06245e+04 -9.27220e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -1.19858e+01 1.92952e-04 DD step 144649999 load imb.: force 19.5% Step Time Lambda 144650000 2893000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95016e+03 1.20360e+04 1.35262e+01 7.42756e+01 -8.87980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43348e+04 -1.50458e+04 -1.23105e+05 3.07399e+04 -9.23648e+04 Temperature Pressure (bar) Constr. rmsd 3.01070e+02 6.28537e+00 1.98902e-04 DD step 144654999 load imb.: force 21.8% Step Time Lambda 144655000 2893100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95790e+03 1.17822e+04 1.68359e+01 3.55467e+01 -8.96248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34930e+04 -1.48177e+04 -1.23143e+05 3.10372e+04 -9.21059e+04 Temperature Pressure (bar) Constr. rmsd 3.03982e+02 3.81896e+01 1.93681e-04 DD step 144659999 load imb.: force 22.5% Step Time Lambda 144660000 2893200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97349e+03 1.17009e+04 2.14291e+01 5.83892e+01 -8.92750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34313e+04 -1.48118e+04 -1.22764e+05 3.08372e+04 -9.19267e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 -1.31964e+01 2.02064e-04 DD step 144664999 load imb.: force 20.4% Step Time Lambda 144665000 2893300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96837e+03 1.17891e+04 2.12377e+01 9.65614e+01 -8.98084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35797e+04 -1.49011e+04 -1.23414e+05 3.10449e+04 -9.23691e+04 Temperature Pressure (bar) Constr. rmsd 3.04057e+02 -3.42938e+01 1.91160e-04 DD step 144669999 load imb.: force 20.7% Step Time Lambda 144670000 2893400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04998e+03 1.20757e+04 1.31716e+01 4.71474e+01 -8.91540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41404e+04 -1.50788e+04 -1.23187e+05 3.09710e+04 -9.22162e+04 Temperature Pressure (bar) Constr. rmsd 3.03333e+02 5.45254e+01 2.10561e-04 DD step 144674999 load imb.: force 24.3% Step Time Lambda 144675000 2893500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03287e+03 1.17793e+04 2.03001e+01 7.34768e+01 -8.89074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38077e+04 -1.48330e+04 -1.22642e+05 3.09765e+04 -9.16656e+04 Temperature Pressure (bar) Constr. rmsd 3.03387e+02 -3.51081e+01 2.09510e-04 DD step 144679999 load imb.: force 20.9% Step Time Lambda 144680000 2893600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11782e+03 1.22242e+04 1.99996e+01 5.14649e+01 -8.91600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44600e+04 -1.50756e+04 -1.23282e+05 3.11834e+04 -9.20987e+04 Temperature Pressure (bar) Constr. rmsd 3.05414e+02 9.88079e+01 2.08180e-04 DD step 144684999 load imb.: force 21.4% Step Time Lambda 144685000 2893700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98910e+03 1.19742e+04 9.36620e+00 6.26060e+01 -8.93311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42123e+04 -1.50921e+04 -1.23600e+05 3.08412e+04 -9.27590e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 2.41474e+01 1.96004e-04 DD step 144689999 load imb.: force 23.0% Step Time Lambda 144690000 2893800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08697e+03 1.20860e+04 1.80823e+01 7.07610e+01 -8.91881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41081e+04 -1.51087e+04 -1.23143e+05 3.09338e+04 -9.22093e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 2.77232e+01 1.95547e-04 DD step 144694999 load imb.: force 22.0% Step Time Lambda 144695000 2893900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06407e+03 1.18223e+04 1.78597e+01 7.76309e+01 -8.91105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40630e+04 -1.49334e+04 -1.23125e+05 3.02963e+04 -9.28288e+04 Temperature Pressure (bar) Constr. rmsd 2.96725e+02 -1.93366e+01 1.98912e-04 DD step 144699999 load imb.: force 18.8% Step Time Lambda 144700000 2894000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00419e+03 1.18557e+04 1.13549e+01 4.89770e+01 -8.98583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32176e+04 -1.48720e+04 -1.23028e+05 3.05510e+04 -9.24767e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 2.78652e+01 1.85499e-04 DD step 144704999 load imb.: force 18.8% Step Time Lambda 144705000 2894100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13032e+03 1.18593e+04 5.29355e+00 5.56506e+01 -8.94044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37285e+04 -1.50130e+04 -1.23095e+05 3.05495e+04 -9.25459e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 4.21393e+01 2.09255e-04 DD step 144709999 load imb.: force 24.8% Step Time Lambda 144710000 2894200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99008e+03 1.21010e+04 1.76671e+01 4.52747e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41533e+04 -1.52277e+04 -1.23537e+05 3.08638e+04 -9.26736e+04 Temperature Pressure (bar) Constr. rmsd 3.02284e+02 -6.47411e+01 1.95628e-04 DD step 144714999 load imb.: force 28.2% Step Time Lambda 144715000 2894300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97892e+03 1.20533e+04 1.36639e+01 9.45894e+01 -8.92650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43799e+04 -1.50526e+04 -1.23557e+05 3.09224e+04 -9.26345e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 -2.67627e+00 1.98640e-04 DD step 144719999 load imb.: force 21.8% Step Time Lambda 144720000 2894400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89366e+03 1.20211e+04 1.31857e+01 6.77076e+01 -8.90398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37968e+04 -1.50183e+04 -1.22859e+05 3.06241e+04 -9.22350e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 -9.37160e+01 2.04750e-04 DD step 144724999 load imb.: force 22.1% Step Time Lambda 144725000 2894500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05019e+03 1.18335e+04 2.25859e+01 5.93767e+01 -8.91147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36244e+04 -1.50953e+04 -1.22869e+05 3.07586e+04 -9.21101e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 -6.66310e+01 1.96824e-04 DD step 144729999 load imb.: force 21.8% Step Time Lambda 144730000 2894600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08443e+03 1.18215e+04 2.70244e+01 7.53084e+01 -8.88861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35551e+04 -1.49754e+04 -1.22408e+05 3.05473e+04 -9.18610e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 1.71153e+00 1.97652e-04 DD step 144734999 load imb.: force 22.1% Step Time Lambda 144735000 2894700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98422e+03 1.19849e+04 2.63985e+01 5.61465e+01 -8.90631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40657e+04 -1.50917e+04 -1.23169e+05 3.08294e+04 -9.23395e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 -4.54669e+01 1.98150e-04 DD step 144739999 load imb.: force 19.9% Step Time Lambda 144740000 2894800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18135e+03 1.20169e+04 1.67618e+01 7.10432e+01 -8.91889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46115e+04 -1.51767e+04 -1.23691e+05 3.10107e+04 -9.26805e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 9.34083e+01 1.89631e-04 DD step 144744999 load imb.: force 23.3% Step Time Lambda 144745000 2894900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05172e+03 1.20678e+04 9.38752e+00 6.40309e+01 -8.92294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44666e+04 -1.51374e+04 -1.23641e+05 3.01542e+04 -9.34864e+04 Temperature Pressure (bar) Constr. rmsd 2.95334e+02 1.02710e+00 1.95320e-04 DD step 144749999 load imb.: force 20.7% Step Time Lambda 144750000 2895000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09920e+03 1.18084e+04 2.16708e+01 6.87486e+01 -8.90519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.49751e+04 -1.23438e+05 3.03094e+04 -9.31291e+04 Temperature Pressure (bar) Constr. rmsd 2.96854e+02 4.83368e+01 1.91296e-04 DD step 144754999 load imb.: force 23.1% Step Time Lambda 144755000 2895100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12787e+03 1.19706e+04 3.05198e+01 4.75644e+01 -8.93608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39512e+04 -1.52133e+04 -1.23349e+05 3.10323e+04 -9.23164e+04 Temperature Pressure (bar) Constr. rmsd 3.03933e+02 -1.44696e+01 2.01071e-04 DD step 144759999 load imb.: force 21.5% Step Time Lambda 144760000 2895200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08024e+03 1.18854e+04 2.53343e+01 8.65730e+01 -8.94313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42354e+04 -1.50772e+04 -1.23666e+05 3.09154e+04 -9.27510e+04 Temperature Pressure (bar) Constr. rmsd 3.02789e+02 2.46615e+01 2.00592e-04 DD step 144764999 load imb.: force 21.0% Step Time Lambda 144765000 2895300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08374e+03 1.17397e+04 2.83965e+01 7.06455e+01 -8.94109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40936e+04 -1.48792e+04 -1.23461e+05 3.07507e+04 -9.27105e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 -3.02922e+00 1.89129e-04 DD step 144769999 load imb.: force 21.1% Step Time Lambda 144770000 2895400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15579e+03 1.17215e+04 2.62639e+01 4.72698e+01 -8.94781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39285e+04 -1.49278e+04 -1.23384e+05 3.06943e+04 -9.26893e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 6.39524e+01 1.98508e-04 DD step 144774999 load imb.: force 20.4% Step Time Lambda 144775000 2895500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12886e+03 1.17873e+04 3.64553e+01 7.66709e+01 -8.93491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37333e+04 -1.50624e+04 -1.23116e+05 3.00329e+04 -9.30826e+04 Temperature Pressure (bar) Constr. rmsd 2.94146e+02 -5.14415e+01 1.95458e-04 DD step 144779999 load imb.: force 24.9% Step Time Lambda 144780000 2895600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03202e+03 1.18815e+04 1.42950e+01 4.50403e+01 -8.97026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34171e+04 -1.49096e+04 -1.23056e+05 3.08725e+04 -9.21839e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 -4.80182e+01 1.92356e-04 DD step 144784999 load imb.: force 21.8% Step Time Lambda 144785000 2895700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94353e+03 1.18159e+04 2.01248e+01 5.41568e+01 -8.87915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38207e+04 -1.49405e+04 -1.22719e+05 3.12858e+04 -9.14331e+04 Temperature Pressure (bar) Constr. rmsd 3.06416e+02 3.95521e+01 1.94767e-04 DD step 144789999 load imb.: force 22.6% Step Time Lambda 144790000 2895800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16781e+03 1.20737e+04 1.22724e+01 7.57046e+01 -8.94492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43712e+04 -1.51218e+04 -1.23613e+05 3.09174e+04 -9.26954e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 -1.35905e+01 2.03763e-04 DD step 144794999 load imb.: force 20.9% Step Time Lambda 144795000 2895900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98731e+03 1.19076e+04 1.23465e+01 8.07086e+01 -8.90188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39718e+04 -1.50259e+04 -1.23028e+05 3.04906e+04 -9.25378e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 1.43313e+01 1.98301e-04 DD step 144799999 load imb.: force 20.8% Step Time Lambda 144800000 2896000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01760e+03 1.18411e+04 2.43784e+01 6.05003e+01 -8.91883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37525e+04 -1.48682e+04 -1.22865e+05 3.03407e+04 -9.25246e+04 Temperature Pressure (bar) Constr. rmsd 2.97160e+02 8.48817e+01 1.93437e-04 DD step 144804999 load imb.: force 21.9% Step Time Lambda 144805000 2896100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08471e+03 1.19403e+04 1.52544e+01 5.72348e+01 -8.92767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39832e+04 -1.50487e+04 -1.23211e+05 3.04865e+04 -9.27247e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 1.11057e+01 2.00302e-04 DD step 144809999 load imb.: force 26.7% Step Time Lambda 144810000 2896200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20503e+03 1.17192e+04 1.99213e+01 5.75275e+01 -9.00159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31064e+04 -1.50637e+04 -1.23184e+05 3.10804e+04 -9.21040e+04 Temperature Pressure (bar) Constr. rmsd 3.04405e+02 -1.48733e+02 2.10767e-04 DD step 144814999 load imb.: force 20.8% Step Time Lambda 144815000 2896300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01784e+03 1.17208e+04 1.70984e+01 6.24384e+01 -8.91789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43351e+04 -1.50367e+04 -1.23733e+05 3.05672e+04 -9.31653e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 3.20539e+01 1.97575e-04 DD step 144819999 load imb.: force 19.6% Step Time Lambda 144820000 2896400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09231e+03 1.19925e+04 1.53616e+01 5.47315e+01 -8.87541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45796e+04 -1.51247e+04 -1.23303e+05 3.04259e+04 -9.28776e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 -3.58970e+01 1.90443e-04 DD step 144824999 load imb.: force 22.8% Step Time Lambda 144825000 2896500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98362e+03 1.17247e+04 2.20635e+01 3.92140e+01 -8.92153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37081e+04 -1.49202e+04 -1.23074e+05 3.04661e+04 -9.26080e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 4.68848e+01 2.05998e-04 DD step 144829999 load imb.: force 21.9% Step Time Lambda 144830000 2896600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10222e+03 1.20988e+04 1.98728e+01 5.86365e+01 -8.92845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38902e+04 -1.49779e+04 -1.22873e+05 3.05559e+04 -9.23171e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 8.23150e+00 1.91644e-04 DD step 144834999 load imb.: force 22.0% Step Time Lambda 144835000 2896700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92336e+03 1.17741e+04 1.41968e+01 5.48379e+01 -8.87908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37321e+04 -1.48524e+04 -1.22609e+05 3.04812e+04 -9.21277e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 -3.60094e+01 1.92753e-04 DD step 144839999 load imb.: force 23.4% Step Time Lambda 144840000 2896800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15204e+03 1.18869e+04 1.21497e+01 4.70552e+01 -8.93716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41301e+04 -1.50680e+04 -1.23472e+05 3.03898e+04 -9.30818e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 6.18951e+01 2.05944e-04 DD step 144844999 load imb.: force 22.2% Step Time Lambda 144845000 2896900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99750e+03 1.19590e+04 1.68507e+01 6.31804e+01 -8.95534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36682e+04 -1.50244e+04 -1.23209e+05 3.11804e+04 -9.20289e+04 Temperature Pressure (bar) Constr. rmsd 3.05384e+02 -1.08113e+01 1.97751e-04 DD step 144849999 load imb.: force 25.1% Step Time Lambda 144850000 2897000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99611e+03 1.19898e+04 2.34350e+01 5.68104e+01 -8.91978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43179e+04 -1.50926e+04 -1.23542e+05 3.06413e+04 -9.29009e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 -1.43676e+02 1.92887e-04 DD step 144854999 load imb.: force 21.5% Step Time Lambda 144855000 2897100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01112e+03 1.18683e+04 1.03963e+01 5.61205e+01 -8.93519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40548e+04 -1.49893e+04 -1.23450e+05 3.05335e+04 -9.29166e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -9.66714e+01 2.02615e-04 DD step 144859999 load imb.: force 21.0% Step Time Lambda 144860000 2897200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00244e+03 1.19024e+04 1.87786e+01 4.34065e+01 -8.89609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42689e+04 -1.50377e+04 -1.23300e+05 3.06581e+04 -9.26424e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -8.86745e+01 2.01692e-04 DD step 144864999 load imb.: force 21.3% Step Time Lambda 144865000 2897300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97635e+03 1.19161e+04 1.27664e+01 5.84253e+01 -8.90132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38482e+04 -1.50579e+04 -1.22956e+05 3.02489e+04 -9.27068e+04 Temperature Pressure (bar) Constr. rmsd 2.96261e+02 -4.03586e+01 1.87705e-04 DD step 144869999 load imb.: force 20.3% Step Time Lambda 144870000 2897400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98536e+03 1.19495e+04 9.89023e+00 4.94605e+01 -8.95372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41644e+04 -1.51244e+04 -1.23832e+05 3.03679e+04 -9.34638e+04 Temperature Pressure (bar) Constr. rmsd 2.97427e+02 -2.28350e+01 2.03584e-04 DD step 144874999 load imb.: force 22.2% Step Time Lambda 144875000 2897500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23141e+03 1.19923e+04 1.55575e+01 5.61827e+01 -8.91788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43446e+04 -1.50917e+04 -1.23320e+05 3.06867e+04 -9.26329e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 -2.12684e+01 2.01450e-04 DD step 144879999 load imb.: force 23.0% Step Time Lambda 144880000 2897600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92791e+03 1.19365e+04 2.02878e+01 5.87037e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34363e+04 -1.50169e+04 -1.22759e+05 3.08701e+04 -9.18894e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 -2.63480e+01 1.99353e-04 DD step 144884999 load imb.: force 19.0% Step Time Lambda 144885000 2897700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08055e+03 1.20207e+04 1.42566e+01 7.78770e+01 -8.90488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35679e+04 -1.49813e+04 -1.22405e+05 3.07817e+04 -9.16230e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 -3.82912e+01 1.96672e-04 DD step 144889999 load imb.: force 22.6% Step Time Lambda 144890000 2897800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10625e+03 1.18223e+04 1.48346e+01 5.54921e+01 -8.90585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40445e+04 -1.50678e+04 -1.23172e+05 3.05324e+04 -9.26395e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 -1.68536e+01 1.92610e-04 DD step 144894999 load imb.: force 20.7% Step Time Lambda 144895000 2897900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08323e+03 1.18922e+04 3.13352e+01 5.70502e+01 -8.87363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.51024e+04 -1.23241e+05 3.04448e+04 -9.27959e+04 Temperature Pressure (bar) Constr. rmsd 2.98179e+02 -3.14002e+01 1.85089e-04 DD step 144899999 load imb.: force 20.8% Step Time Lambda 144900000 2898000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22074e+03 1.18240e+04 2.37024e+01 4.97802e+01 -8.92964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38775e+04 -1.49744e+04 -1.23030e+05 3.07057e+04 -9.23244e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 7.10749e+01 1.94947e-04 DD step 144904999 load imb.: force 21.3% Step Time Lambda 144905000 2898100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18077e+03 1.18682e+04 2.24502e+01 6.11965e+01 -8.88239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36276e+04 -1.50514e+04 -1.22370e+05 3.10573e+04 -9.13129e+04 Temperature Pressure (bar) Constr. rmsd 3.04178e+02 7.14023e+01 2.10868e-04 DD step 144909999 load imb.: force 21.4% Step Time Lambda 144910000 2898200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20753e+03 1.19497e+04 1.27996e+01 3.98169e+01 -8.93435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45175e+04 -1.51652e+04 -1.23816e+05 3.09783e+04 -9.28380e+04 Temperature Pressure (bar) Constr. rmsd 3.03405e+02 4.36356e+00 2.09761e-04 DD step 144914999 load imb.: force 19.5% Step Time Lambda 144915000 2898300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91734e+03 1.18425e+04 1.21628e+01 6.59859e+01 -8.91159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39898e+04 -1.48549e+04 -1.23123e+05 3.07329e+04 -9.23898e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 2.09383e+01 2.01155e-04 DD step 144919999 load imb.: force 22.1% Step Time Lambda 144920000 2898400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77316e+03 1.19639e+04 1.72111e+01 7.24346e+01 -8.93185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43933e+04 -1.48620e+04 -1.23747e+05 3.04090e+04 -9.33382e+04 Temperature Pressure (bar) Constr. rmsd 2.97829e+02 3.04484e+01 2.00605e-04 DD step 144924999 load imb.: force 20.8% Step Time Lambda 144925000 2898500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94792e+03 1.20580e+04 2.08884e+01 6.58837e+01 -8.93157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42655e+04 -1.50780e+04 -1.23566e+05 3.07174e+04 -9.28490e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 2.69444e+01 1.89412e-04 DD step 144929999 load imb.: force 24.0% Step Time Lambda 144930000 2898600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96860e+03 1.19779e+04 1.52191e+01 6.33574e+01 -8.86650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42166e+04 -1.50163e+04 -1.22873e+05 3.05911e+04 -9.22817e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 1.98355e+01 1.99151e-04 DD step 144934999 load imb.: force 22.7% Step Time Lambda 144935000 2898700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93907e+03 1.18708e+04 1.27088e+01 6.04572e+01 -8.89757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39768e+04 -1.50350e+04 -1.23105e+05 3.10418e+04 -9.20627e+04 Temperature Pressure (bar) Constr. rmsd 3.04027e+02 -1.06393e+01 2.14811e-04 DD step 144939999 load imb.: force 20.0% Step Time Lambda 144940000 2898800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95315e+03 1.17883e+04 2.18119e+01 9.60244e+01 -8.97926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36169e+04 -1.48690e+04 -1.23419e+05 3.05871e+04 -9.28321e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -4.81496e+00 1.98101e-04 DD step 144944999 load imb.: force 19.5% Step Time Lambda 144945000 2898900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91157e+03 1.20340e+04 1.02169e+01 6.66257e+01 -8.92947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40808e+04 -1.51436e+04 -1.23497e+05 3.03101e+04 -9.31866e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 -1.38277e+01 1.89584e-04 Writing checkpoint, step 144947565 at Sun Apr 5 11:05:39 2015 DD step 144949999 load imb.: force 20.4% Step Time Lambda 144950000 2899000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19357e+03 1.20620e+04 1.61651e+01 7.60225e+01 -8.91325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44572e+04 -1.51811e+04 -1.23423e+05 3.06234e+04 -9.27997e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 1.54811e+01 1.95307e-04 DD step 144954999 load imb.: force 20.3% Step Time Lambda 144955000 2899100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01173e+03 1.19723e+04 1.93964e+01 5.10687e+01 -8.99463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36606e+04 -1.49590e+04 -1.23511e+05 3.05545e+04 -9.29568e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 4.07154e+01 1.93880e-04 DD step 144959999 load imb.: force 20.8% Step Time Lambda 144960000 2899200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12407e+03 1.17558e+04 1.77761e+01 7.56237e+01 -8.95649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43520e+04 -1.51210e+04 -1.24065e+05 3.06195e+04 -9.34452e+04 Temperature Pressure (bar) Constr. rmsd 2.99890e+02 3.38066e+01 2.12369e-04 DD step 144964999 load imb.: force 22.8% Step Time Lambda 144965000 2899300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18835e+03 1.20812e+04 1.03021e+01 5.46398e+01 -8.91171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40572e+04 -1.51338e+04 -1.22974e+05 3.01941e+04 -9.27796e+04 Temperature Pressure (bar) Constr. rmsd 2.95724e+02 -8.68931e+01 1.99301e-04 DD step 144969999 load imb.: force 23.4% Step Time Lambda 144970000 2899400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85426e+03 1.19540e+04 1.76885e+01 5.72333e+01 -8.88313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43348e+04 -1.49268e+04 -1.23210e+05 3.08151e+04 -9.23946e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 -5.56196e-02 2.03515e-04 DD step 144974999 load imb.: force 20.8% Step Time Lambda 144975000 2899500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95463e+03 1.18788e+04 2.37113e+01 7.68882e+01 -8.92329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40837e+04 -1.48410e+04 -1.23224e+05 3.02703e+04 -9.29533e+04 Temperature Pressure (bar) Constr. rmsd 2.96470e+02 9.06825e+01 1.94168e-04 DD step 144979999 load imb.: force 21.2% Step Time Lambda 144980000 2899600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07412e+03 1.19852e+04 1.51219e+01 6.25196e+01 -8.93692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43489e+04 -1.51472e+04 -1.23728e+05 3.11434e+04 -9.25850e+04 Temperature Pressure (bar) Constr. rmsd 3.05022e+02 3.86991e+01 2.13097e-04 DD step 144984999 load imb.: force 19.9% Step Time Lambda 144985000 2899700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07639e+03 1.20637e+04 1.55364e+01 5.40361e+01 -8.88882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40362e+04 -1.50969e+04 -1.22812e+05 3.05670e+04 -9.22446e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -4.28271e+01 1.99423e-04 DD step 144989999 load imb.: force 22.5% Step Time Lambda 144990000 2899800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78325e+03 1.19886e+04 2.58338e+01 5.92862e+01 -8.88013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42442e+04 -1.50253e+04 -1.23214e+05 3.04158e+04 -9.27981e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 -1.45404e+02 1.99153e-04 DD step 144994999 load imb.: force 21.6% Step Time Lambda 144995000 2899900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83029e+03 1.18328e+04 9.58584e+00 6.97186e+01 -8.91166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45245e+04 -1.48958e+04 -1.23795e+05 3.09101e+04 -9.28845e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 6.31121e+01 1.98125e-04 DD step 144999999 load imb.: force 20.9% Step Time Lambda 145000000 2900000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13348e+03 1.18830e+04 1.87918e+01 7.32407e+01 -8.94982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37580e+04 -1.50526e+04 -1.23200e+05 3.02038e+04 -9.29966e+04 Temperature Pressure (bar) Constr. rmsd 2.95819e+02 -3.15051e+00 1.90085e-04 DD step 145004999 load imb.: force 18.5% Step Time Lambda 145005000 2900100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99936e+03 1.19366e+04 1.16102e+01 6.61416e+01 -8.88329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45294e+04 -1.50425e+04 -1.23391e+05 3.08649e+04 -9.25262e+04 Temperature Pressure (bar) Constr. rmsd 3.02294e+02 6.25273e+01 2.04608e-04 DD step 145009999 load imb.: force 23.1% Step Time Lambda 145010000 2900200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97366e+03 1.17399e+04 2.21068e+01 6.09429e+01 -8.94235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39480e+04 -1.49135e+04 -1.23488e+05 2.99745e+04 -9.35140e+04 Temperature Pressure (bar) Constr. rmsd 2.93573e+02 -8.05043e+01 1.90056e-04 DD step 145014999 load imb.: force 20.6% Step Time Lambda 145015000 2900300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14374e+03 1.19498e+04 1.43195e+01 5.86204e+01 -8.96177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34513e+04 -1.51288e+04 -1.23031e+05 3.07555e+04 -9.22757e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -6.00208e+01 2.02563e-04 DD step 145019999 load imb.: force 23.1% Step Time Lambda 145020000 2900400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09047e+03 1.19877e+04 2.26301e+01 6.45513e+01 -8.88785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40334e+04 -1.50019e+04 -1.22749e+05 3.00479e+04 -9.27006e+04 Temperature Pressure (bar) Constr. rmsd 2.94293e+02 -7.18063e+01 1.92757e-04 DD step 145024999 load imb.: force 22.4% Step Time Lambda 145025000 2900500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87446e+03 1.18565e+04 1.48126e+01 4.10788e+01 -8.95028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38185e+04 -1.50317e+04 -1.23566e+05 3.07893e+04 -9.27770e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 -1.00867e+02 1.93162e-04 DD step 145029999 load imb.: force 22.3% Step Time Lambda 145030000 2900600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19963e+03 1.20254e+04 1.39903e+01 6.28907e+01 -8.94795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34588e+04 -1.51774e+04 -1.22814e+05 3.05349e+04 -9.22790e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 -9.46252e+01 1.93684e-04 DD step 145034999 load imb.: force 22.7% Step Time Lambda 145035000 2900700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00449e+03 1.18736e+04 2.06883e+01 5.85613e+01 -8.83830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44236e+04 -1.50540e+04 -1.22903e+05 3.07274e+04 -9.21759e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 -6.84321e+01 2.04514e-04 DD step 145039999 load imb.: force 24.2% Step Time Lambda 145040000 2900800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06375e+03 1.21342e+04 1.26314e+01 4.19671e+01 -8.89765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43888e+04 -1.51452e+04 -1.23258e+05 3.06765e+04 -9.25814e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 4.46632e+01 1.92260e-04 DD step 145044999 load imb.: force 21.6% Step Time Lambda 145045000 2900900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98579e+03 1.17658e+04 2.97033e+01 6.89422e+01 -8.94876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35860e+04 -1.49764e+04 -1.23200e+05 3.06108e+04 -9.25890e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 -4.87946e+01 2.19249e-04 DD step 145049999 load imb.: force 25.3% Step Time Lambda 145050000 2901000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22510e+03 1.20864e+04 2.17017e+01 6.13289e+01 -8.93589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43173e+04 -1.51979e+04 -1.23480e+05 3.03053e+04 -9.31743e+04 Temperature Pressure (bar) Constr. rmsd 2.96813e+02 1.23857e+01 1.98625e-04 DD step 145054999 load imb.: force 21.6% Step Time Lambda 145055000 2901100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03221e+03 1.18532e+04 1.87466e+01 7.10531e+01 -8.97813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35484e+04 -1.49766e+04 -1.23331e+05 3.09601e+04 -9.23710e+04 Temperature Pressure (bar) Constr. rmsd 3.03227e+02 4.90194e+01 1.99878e-04 DD step 145059999 load imb.: force 22.6% Step Time Lambda 145060000 2901200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13399e+03 1.17398e+04 2.09570e+01 5.35308e+01 -8.86241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36777e+04 -1.49907e+04 -1.22344e+05 3.03832e+04 -9.19610e+04 Temperature Pressure (bar) Constr. rmsd 2.97577e+02 -6.73531e+01 2.04711e-04 DD step 145064999 load imb.: force 20.7% Step Time Lambda 145065000 2901300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88766e+03 1.18350e+04 1.58627e+01 7.53372e+01 -8.89915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35123e+04 -1.50350e+04 -1.22725e+05 3.00952e+04 -9.26297e+04 Temperature Pressure (bar) Constr. rmsd 2.94756e+02 -1.44054e+01 1.86003e-04 DD step 145069999 load imb.: force 21.9% Step Time Lambda 145070000 2901400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13106e+03 1.19670e+04 1.10591e+01 7.11730e+01 -8.97078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38248e+04 -1.49509e+04 -1.23303e+05 3.04597e+04 -9.28434e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 -7.70599e+01 2.00552e-04 DD step 145074999 load imb.: force 22.7% Step Time Lambda 145075000 2901500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99098e+03 1.20048e+04 1.11019e+01 7.76389e+01 -8.91858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38621e+04 -1.49625e+04 -1.22926e+05 3.08271e+04 -9.20988e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 9.69149e+01 1.91160e-04 DD step 145079999 load imb.: force 20.8% Step Time Lambda 145080000 2901600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15407e+03 1.18532e+04 1.81904e+01 8.53018e+01 -8.92677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42332e+04 -1.50791e+04 -1.23469e+05 3.09245e+04 -9.25447e+04 Temperature Pressure (bar) Constr. rmsd 3.02878e+02 8.53824e+01 1.94534e-04 DD step 145084999 load imb.: force 20.3% Step Time Lambda 145085000 2901700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19348e+03 1.19828e+04 8.49555e+00 5.75916e+01 -8.95737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.52175e+04 -1.23789e+05 3.07640e+04 -9.30248e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 4.54262e+01 2.05560e-04 DD step 145089999 load imb.: force 21.0% Step Time Lambda 145090000 2901800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26247e+03 1.18332e+04 2.81917e+01 5.68355e+01 -8.90223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38143e+04 -1.51127e+04 -1.22769e+05 3.06992e+04 -9.20695e+04 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 -6.38375e+01 2.05136e-04 DD step 145094999 load imb.: force 20.6% Step Time Lambda 145095000 2901900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09376e+03 1.19707e+04 1.75362e+01 6.60033e+01 -8.89919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41275e+04 -1.51005e+04 -1.23072e+05 3.12374e+04 -9.18345e+04 Temperature Pressure (bar) Constr. rmsd 3.05942e+02 5.44025e+01 2.05739e-04 DD step 145099999 load imb.: force 26.9% Step Time Lambda 145100000 2902000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95310e+03 1.18023e+04 2.11538e+01 7.15538e+01 -8.94108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35566e+04 -1.49273e+04 -1.23047e+05 3.06460e+04 -9.24006e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 8.70869e+00 1.92363e-04 DD step 145104999 load imb.: force 21.2% Step Time Lambda 145105000 2902100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11475e+03 1.19023e+04 1.29062e+01 6.74315e+01 -8.89453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33621e+04 -1.50164e+04 -1.22226e+05 3.07837e+04 -9.14427e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 -5.38354e+01 1.89784e-04 DD step 145109999 load imb.: force 23.9% Step Time Lambda 145110000 2902200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06194e+03 1.18658e+04 9.96601e+00 5.59901e+01 -8.90747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33581e+04 -1.50330e+04 -1.22472e+05 3.08015e+04 -9.16705e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 -2.77849e+01 2.12588e-04 DD step 145114999 load imb.: force 25.9% Step Time Lambda 145115000 2902300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00480e+03 1.18981e+04 2.29705e+01 3.88257e+01 -8.97316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33529e+04 -1.49694e+04 -1.23089e+05 3.09950e+04 -9.20942e+04 Temperature Pressure (bar) Constr. rmsd 3.03569e+02 4.74161e+01 2.07104e-04 DD step 145119999 load imb.: force 26.5% Step Time Lambda 145120000 2902400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84206e+03 1.20006e+04 1.38853e+01 5.20973e+01 -8.93546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39646e+04 -1.50302e+04 -1.23441e+05 3.01867e+04 -9.32540e+04 Temperature Pressure (bar) Constr. rmsd 2.95652e+02 1.23056e+02 1.97155e-04 DD step 145124999 load imb.: force 20.8% Step Time Lambda 145125000 2902500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99685e+03 1.19785e+04 1.17104e+01 5.01969e+01 -8.93497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39543e+04 -1.50059e+04 -1.23273e+05 3.05023e+04 -9.27703e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -8.78518e+01 1.93905e-04 DD step 145129999 load imb.: force 19.8% Step Time Lambda 145130000 2902600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18340e+03 1.17320e+04 1.09097e+01 4.60449e+01 -8.93406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35201e+04 -1.48964e+04 -1.22785e+05 3.05305e+04 -9.22542e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 -7.43322e+01 1.84071e-04 DD step 145134999 load imb.: force 20.7% Step Time Lambda 145135000 2902700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95773e+03 1.18031e+04 1.57790e+01 5.56706e+01 -8.92751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.48701e+04 -1.23262e+05 3.04865e+04 -9.27754e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 -3.74623e+01 1.99437e-04 DD step 145139999 load imb.: force 20.1% Step Time Lambda 145140000 2902800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98806e+03 1.17023e+04 1.90902e+01 8.64009e+01 -8.92438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35479e+04 -1.49118e+04 -1.22908e+05 3.09684e+04 -9.19393e+04 Temperature Pressure (bar) Constr. rmsd 3.03308e+02 -3.29970e+01 1.96534e-04 DD step 145144999 load imb.: force 21.7% Step Time Lambda 145145000 2902900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96223e+03 1.18896e+04 7.74159e+00 6.56592e+01 -8.90798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36220e+04 -1.49355e+04 -1.22712e+05 3.07072e+04 -9.20048e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -2.71793e+01 1.89280e-04 DD step 145149999 load imb.: force 22.6% Step Time Lambda 145150000 2903000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21908e+03 1.18146e+04 2.35514e+01 6.91257e+01 -8.94833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41411e+04 -1.49407e+04 -1.23439e+05 3.07559e+04 -9.26828e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 5.45840e+01 1.96546e-04 DD step 145154999 load imb.: force 21.1% Step Time Lambda 145155000 2903100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95698e+03 1.20063e+04 2.18195e+01 6.52217e+01 -8.94656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43194e+04 -1.50198e+04 -1.23755e+05 3.03044e+04 -9.34501e+04 Temperature Pressure (bar) Constr. rmsd 2.96805e+02 5.49307e+01 1.89955e-04 DD step 145159999 load imb.: force 21.3% Step Time Lambda 145160000 2903200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13146e+03 1.19217e+04 1.76583e+01 5.93146e+01 -8.95928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34345e+04 -1.51344e+04 -1.23032e+05 3.06566e+04 -9.23750e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -4.42804e+01 1.85493e-04 DD step 145164999 load imb.: force 25.5% Step Time Lambda 145165000 2903300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86787e+03 1.18058e+04 1.96480e+01 6.90861e+01 -8.92326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37679e+04 -1.49550e+04 -1.23193e+05 3.09788e+04 -9.22142e+04 Temperature Pressure (bar) Constr. rmsd 3.03410e+02 1.45519e+01 2.08843e-04 DD step 145169999 load imb.: force 21.7% Step Time Lambda 145170000 2903400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16039e+03 1.19084e+04 2.67950e+01 7.28786e+01 -8.92017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38327e+04 -1.50601e+04 -1.22926e+05 3.07387e+04 -9.21874e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 5.99941e+00 2.04817e-04 DD step 145174999 load imb.: force 18.9% Step Time Lambda 145175000 2903500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02317e+03 1.15426e+04 1.68799e+01 6.73727e+01 -8.96055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34806e+04 -1.47884e+04 -1.23224e+05 3.07876e+04 -9.24369e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 6.17316e+01 1.93458e-04 DD step 145179999 load imb.: force 21.7% Step Time Lambda 145180000 2903600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95835e+03 1.18318e+04 2.90053e+01 4.57436e+01 -8.87329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39305e+04 -1.50655e+04 -1.22864e+05 3.05380e+04 -9.23259e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 3.86788e+01 1.95807e-04 DD step 145184999 load imb.: force 20.0% Step Time Lambda 145185000 2903700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10091e+03 1.17054e+04 2.42418e+01 6.28407e+01 -8.95538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38284e+04 -1.49178e+04 -1.23407e+05 3.06023e+04 -9.28044e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 -1.01225e+02 1.88754e-04 DD step 145189999 load imb.: force 22.1% Step Time Lambda 145190000 2903800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11480e+03 1.17890e+04 8.31425e+00 7.64496e+01 -8.89963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41366e+04 -1.50374e+04 -1.23182e+05 3.08679e+04 -9.23138e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 2.33013e+01 1.87908e-04 DD step 145194999 load imb.: force 21.3% Step Time Lambda 145195000 2903900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06543e+03 1.18349e+04 1.93566e+01 6.37806e+01 -8.95493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39379e+04 -1.50420e+04 -1.23546e+05 3.08044e+04 -9.27414e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 4.05117e+01 2.08057e-04 DD step 145199999 load imb.: force 21.2% Step Time Lambda 145200000 2904000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01577e+03 1.20789e+04 2.22720e+01 3.44350e+01 -8.97258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47812e+04 -1.51650e+04 -1.24521e+05 3.12179e+04 -9.33028e+04 Temperature Pressure (bar) Constr. rmsd 3.05751e+02 5.78202e+01 2.02934e-04 DD step 145204999 load imb.: force 24.0% Step Time Lambda 145205000 2904100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06753e+03 1.18872e+04 1.15227e+01 4.96434e+01 -8.92142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41485e+04 -1.51313e+04 -1.23478e+05 3.02822e+04 -9.31959e+04 Temperature Pressure (bar) Constr. rmsd 2.96587e+02 9.29805e-01 2.03026e-04 DD step 145209999 load imb.: force 23.2% Step Time Lambda 145210000 2904200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04229e+03 1.16701e+04 3.72778e+01 5.79210e+01 -8.96512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40756e+04 -1.48995e+04 -1.23819e+05 3.04804e+04 -9.33383e+04 Temperature Pressure (bar) Constr. rmsd 2.98529e+02 -1.77238e+01 1.97552e-04 DD step 145214999 load imb.: force 25.1% Step Time Lambda 145215000 2904300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88377e+03 1.18728e+04 3.26316e+01 5.77919e+01 -8.99508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33763e+04 -1.48306e+04 -1.23311e+05 3.07075e+04 -9.26032e+04 Temperature Pressure (bar) Constr. rmsd 3.00753e+02 -3.16971e+01 2.05897e-04 DD step 145219999 load imb.: force 21.3% Step Time Lambda 145220000 2904400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98768e+03 1.19341e+04 1.63870e+01 5.60355e+01 -8.96362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37267e+04 -1.50426e+04 -1.23411e+05 3.01702e+04 -9.32412e+04 Temperature Pressure (bar) Constr. rmsd 2.95490e+02 -6.98781e+01 1.95397e-04 DD step 145224999 load imb.: force 24.0% Step Time Lambda 145225000 2904500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04107e+03 1.18755e+04 1.84343e+01 6.63334e+01 -8.94782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40029e+04 -1.49653e+04 -1.23445e+05 3.09745e+04 -9.24706e+04 Temperature Pressure (bar) Constr. rmsd 3.03367e+02 9.29188e+01 1.89700e-04 DD step 145229999 load imb.: force 24.1% Step Time Lambda 145230000 2904600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05345e+03 1.17389e+04 2.10308e+01 6.57185e+01 -8.93315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37300e+04 -1.49791e+04 -1.23161e+05 3.02954e+04 -9.28661e+04 Temperature Pressure (bar) Constr. rmsd 2.96716e+02 1.10940e+01 1.95407e-04 DD step 145234999 load imb.: force 20.6% Step Time Lambda 145235000 2904700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02595e+03 1.19107e+04 1.55248e+01 6.96451e+01 -8.92767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39333e+04 -1.49837e+04 -1.23172e+05 3.04952e+04 -9.26766e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 -9.61673e+01 1.94959e-04 DD step 145239999 load imb.: force 20.3% Step Time Lambda 145240000 2904800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88492e+03 1.20335e+04 2.57981e+01 4.25799e+01 -8.87685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45187e+04 -1.50436e+04 -1.23344e+05 3.07457e+04 -9.25984e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 7.76941e+01 1.95581e-04 DD step 145244999 load imb.: force 20.0% Step Time Lambda 145245000 2904900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15765e+03 1.16932e+04 1.40811e+01 4.44794e+01 -8.93071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37248e+04 -1.49341e+04 -1.23057e+05 3.04834e+04 -9.25732e+04 Temperature Pressure (bar) Constr. rmsd 2.98558e+02 1.38922e+02 2.01784e-04 DD step 145249999 load imb.: force 22.9% Step Time Lambda 145250000 2905000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00842e+03 1.20820e+04 2.27228e+01 4.14125e+01 -8.91819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40900e+04 -1.50842e+04 -1.23202e+05 3.04752e+04 -9.27264e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 1.18249e+02 1.94915e-04 DD step 145254999 load imb.: force 22.4% Step Time Lambda 145255000 2905100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96264e+03 1.18115e+04 2.40346e+01 4.73365e+01 -8.94663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43808e+04 -1.50677e+04 -1.24069e+05 3.08697e+04 -9.31996e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 3.39234e+01 1.91413e-04 DD step 145259999 load imb.: force 21.0% Step Time Lambda 145260000 2905200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18302e+03 1.18320e+04 1.82765e+01 6.36859e+01 -8.93630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36977e+04 -1.50381e+04 -1.23002e+05 3.06371e+04 -9.23648e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 -1.04447e+01 1.96363e-04 DD step 145264999 load imb.: force 19.8% Step Time Lambda 145265000 2905300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98169e+03 1.18281e+04 1.48273e+01 7.49226e+01 -8.88571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38814e+04 -1.48960e+04 -1.22735e+05 3.06224e+04 -9.21125e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 4.10327e+01 1.94378e-04 DD step 145269999 load imb.: force 19.6% Step Time Lambda 145270000 2905400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23339e+03 1.18506e+04 1.46759e+01 5.54871e+01 -8.98008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39262e+04 -1.51423e+04 -1.23715e+05 3.08512e+04 -9.28638e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 -3.19648e+00 1.89737e-04 DD step 145274999 load imb.: force 21.6% Step Time Lambda 145275000 2905500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17508e+03 1.19200e+04 2.64081e+01 7.15105e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44570e+04 -1.51426e+04 -1.23734e+05 3.08210e+04 -9.29134e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 -1.70908e+01 1.96688e-04 DD step 145279999 load imb.: force 21.2% Step Time Lambda 145280000 2905600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09575e+03 1.17675e+04 3.40408e+01 5.28621e+01 -8.93116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44475e+04 -1.50192e+04 -1.23828e+05 3.05670e+04 -9.32612e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 8.74324e+01 1.88725e-04 DD step 145284999 load imb.: force 20.4% Step Time Lambda 145285000 2905700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88214e+03 1.19047e+04 1.15628e+01 7.96954e+01 -8.90443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38326e+04 -1.50064e+04 -1.23005e+05 3.04249e+04 -9.25803e+04 Temperature Pressure (bar) Constr. rmsd 2.97984e+02 -4.62292e+01 1.98383e-04 DD step 145289999 load imb.: force 19.6% Step Time Lambda 145290000 2905800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08447e+03 1.17195e+04 1.84710e+01 5.08048e+01 -8.93490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37081e+04 -1.49070e+04 -1.23091e+05 3.06705e+04 -9.24203e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 -4.10383e+01 1.91181e-04 DD step 145294999 load imb.: force 19.9% Step Time Lambda 145295000 2905900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27117e+03 1.18996e+04 2.11230e+01 5.99620e+01 -8.90713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39347e+04 -1.49990e+04 -1.22753e+05 3.11230e+04 -9.16302e+04 Temperature Pressure (bar) Constr. rmsd 3.04822e+02 2.76034e+01 1.95107e-04 DD step 145299999 load imb.: force 24.3% Step Time Lambda 145300000 2906000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01576e+03 1.18967e+04 4.59708e+01 5.32270e+01 -8.93984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33414e+04 -1.49980e+04 -1.22726e+05 3.08647e+04 -9.18615e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 -4.58680e+01 1.91340e-04 DD step 145304999 load imb.: force 20.7% Step Time Lambda 145305000 2906100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18787e+03 1.18027e+04 1.17290e+01 5.73258e+01 -8.85215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36061e+04 -1.52301e+04 -1.22298e+05 3.06214e+04 -9.16767e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -2.38400e+01 1.94161e-04 DD step 145309999 load imb.: force 20.5% Step Time Lambda 145310000 2906200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04929e+03 1.19056e+04 3.67928e+01 4.86916e+01 -8.93564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40624e+04 -1.50360e+04 -1.23414e+05 3.10041e+04 -9.24104e+04 Temperature Pressure (bar) Constr. rmsd 3.03657e+02 -1.08135e+02 2.01009e-04 DD step 145314999 load imb.: force 19.8% Step Time Lambda 145315000 2906300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29200e+03 1.17387e+04 1.02392e+01 5.74767e+01 -8.88590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40147e+04 -1.51826e+04 -1.22958e+05 3.02076e+04 -9.27503e+04 Temperature Pressure (bar) Constr. rmsd 2.95856e+02 3.01825e+01 1.86942e-04 DD step 145319999 load imb.: force 23.8% Step Time Lambda 145320000 2906400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90654e+03 1.19557e+04 3.78086e+01 4.53456e+01 -8.86960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44200e+04 -1.51154e+04 -1.23286e+05 3.07242e+04 -9.25619e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 2.70556e+00 1.98466e-04 DD step 145324999 load imb.: force 21.4% Step Time Lambda 145325000 2906500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90858e+03 1.17472e+04 2.53606e+01 6.32282e+01 -8.90993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35609e+04 -1.49570e+04 -1.22873e+05 3.04748e+04 -9.23980e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 3.53457e+01 1.90225e-04 DD step 145329999 load imb.: force 19.7% Step Time Lambda 145330000 2906600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14644e+03 1.19761e+04 2.93933e+01 5.61516e+01 -8.95562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41049e+04 -1.51038e+04 -1.23557e+05 3.05868e+04 -9.29700e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 5.36718e-01 1.89793e-04 DD step 145334999 load imb.: force 26.4% Step Time Lambda 145335000 2906700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95344e+03 1.17862e+04 1.28284e+01 7.16518e+01 -8.98924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34607e+04 -1.49096e+04 -1.23439e+05 3.02741e+04 -9.31644e+04 Temperature Pressure (bar) Constr. rmsd 2.96508e+02 -2.55591e+01 1.89858e-04 DD step 145339999 load imb.: force 20.1% Step Time Lambda 145340000 2906800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10810e+03 1.17941e+04 9.69308e+00 6.66336e+01 -8.92484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37206e+04 -1.49649e+04 -1.22955e+05 3.09816e+04 -9.19738e+04 Temperature Pressure (bar) Constr. rmsd 3.03437e+02 -6.18152e+01 1.92156e-04 DD step 145344999 load imb.: force 25.7% Step Time Lambda 145345000 2906900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03354e+03 1.20074e+04 1.99497e+01 6.48288e+01 -8.90849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37648e+04 -1.49640e+04 -1.22688e+05 3.08548e+04 -9.18332e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 1.08895e+01 2.19973e-04 DD step 145349999 load imb.: force 22.5% Step Time Lambda 145350000 2907000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92961e+03 1.18319e+04 2.67953e+01 5.94964e+01 -8.84949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42295e+04 -1.49574e+04 -1.22834e+05 3.07880e+04 -9.20460e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 9.46763e+01 2.00215e-04 DD step 145354999 load imb.: force 20.2% Step Time Lambda 145355000 2907100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05971e+03 1.18440e+04 3.35361e+01 5.88042e+01 -8.90683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40391e+04 -1.51329e+04 -1.23244e+05 3.05969e+04 -9.26473e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 3.72431e+00 2.10738e-04 DD step 145359999 load imb.: force 20.0% Step Time Lambda 145360000 2907200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11611e+03 1.19361e+04 2.83507e+01 7.90161e+01 -8.95235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39643e+04 -1.50360e+04 -1.23364e+05 3.05865e+04 -9.27778e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 -2.88490e+01 1.98993e-04 DD step 145364999 load imb.: force 21.8% Step Time Lambda 145365000 2907300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96095e+03 1.18072e+04 1.67778e+01 6.85604e+01 -8.96120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44362e+04 -1.50824e+04 -1.24277e+05 3.07661e+04 -9.35110e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 2.37105e+01 1.79830e-04 DD step 145369999 load imb.: force 24.7% Step Time Lambda 145370000 2907400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05039e+03 1.17279e+04 2.11766e+01 6.44595e+01 -8.95419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35440e+04 -1.50398e+04 -1.23262e+05 3.04015e+04 -9.28603e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 5.03946e+01 1.92745e-04 DD step 145374999 load imb.: force 19.6% Step Time Lambda 145375000 2907500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96933e+03 1.18066e+04 1.51764e+01 5.51517e+01 -8.94670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41741e+04 -1.50187e+04 -1.23814e+05 3.09676e+04 -9.28460e+04 Temperature Pressure (bar) Constr. rmsd 3.03300e+02 4.10709e+01 1.97328e-04 DD step 145379999 load imb.: force 21.3% Step Time Lambda 145380000 2907600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93705e+03 1.18285e+04 1.14783e+01 6.97235e+01 -8.90672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45564e+04 -1.49989e+04 -1.23776e+05 3.03289e+04 -9.34468e+04 Temperature Pressure (bar) Constr. rmsd 2.97045e+02 7.97827e-01 1.88670e-04 DD step 145384999 load imb.: force 20.0% Step Time Lambda 145385000 2907700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91579e+03 1.19549e+04 2.30298e+01 7.19856e+01 -8.94209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36953e+04 -1.49208e+04 -1.23071e+05 3.04616e+04 -9.26097e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 2.97380e+01 1.86096e-04 DD step 145389999 load imb.: force 21.3% Step Time Lambda 145390000 2907800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12236e+03 1.19151e+04 1.65182e+01 6.87788e+01 -8.96974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39843e+04 -1.50816e+04 -1.23641e+05 3.05325e+04 -9.31081e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 -2.66460e+01 1.89188e-04 DD step 145394999 load imb.: force 23.5% Step Time Lambda 145395000 2907900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04445e+03 1.19400e+04 3.42955e+01 7.15428e+01 -8.94904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43037e+04 -1.50493e+04 -1.23753e+05 3.09913e+04 -9.27619e+04 Temperature Pressure (bar) Constr. rmsd 3.03532e+02 -4.50005e+00 2.02544e-04 DD step 145399999 load imb.: force 20.3% Step Time Lambda 145400000 2908000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99772e+03 1.16772e+04 1.88599e+01 8.08566e+01 -8.90946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41223e+04 -1.49982e+04 -1.23440e+05 3.10757e+04 -9.23647e+04 Temperature Pressure (bar) Constr. rmsd 3.04359e+02 9.91171e+01 1.96806e-04 DD step 145404999 load imb.: force 22.6% Step Time Lambda 145405000 2908100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24130e+03 1.18448e+04 2.46116e+01 4.62997e+01 -8.94662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47385e+04 -1.50443e+04 -1.24092e+05 3.02290e+04 -9.38630e+04 Temperature Pressure (bar) Constr. rmsd 2.96066e+02 -1.70348e+01 2.03408e-04 Writing checkpoint, step 145405450 at Sun Apr 5 11:20:39 2015 DD step 145409999 load imb.: force 22.6% Step Time Lambda 145410000 2908200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23482e+03 1.19718e+04 1.36154e+01 8.90739e+01 -8.97226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43413e+04 -1.51294e+04 -1.23884e+05 3.09393e+04 -9.29447e+04 Temperature Pressure (bar) Constr. rmsd 3.03023e+02 -7.35158e+01 2.01127e-04 DD step 145414999 load imb.: force 20.7% Step Time Lambda 145415000 2908300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18041e+03 1.17836e+04 1.17173e+01 4.73473e+01 -8.96336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35161e+04 -1.48841e+04 -1.23011e+05 3.05628e+04 -9.24479e+04 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 -1.33750e+01 1.98263e-04 DD step 145419999 load imb.: force 20.5% Step Time Lambda 145420000 2908400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01935e+03 1.18436e+04 1.28342e+01 5.70830e+01 -8.89806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46652e+04 -1.50123e+04 -1.23725e+05 3.04629e+04 -9.32624e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 8.45739e+01 2.02166e-04 DD step 145424999 load imb.: force 22.4% Step Time Lambda 145425000 2908500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02441e+03 1.18423e+04 2.53187e+01 7.17057e+01 -8.91136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33623e+04 -1.49701e+04 -1.22482e+05 3.02138e+04 -9.22685e+04 Temperature Pressure (bar) Constr. rmsd 2.95918e+02 -2.69794e+01 1.94941e-04 DD step 145429999 load imb.: force 20.3% Step Time Lambda 145430000 2908600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95826e+03 1.20249e+04 2.34459e+01 5.47005e+01 -8.89540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44189e+04 -1.50218e+04 -1.23333e+05 3.09341e+04 -9.23991e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -2.56324e+01 1.97856e-04 DD step 145434999 load imb.: force 19.6% Step Time Lambda 145435000 2908700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19548e+03 1.20198e+04 2.50036e+01 4.76720e+01 -8.97725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39043e+04 -1.50055e+04 -1.23394e+05 3.07081e+04 -9.26863e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 -3.19199e+01 1.97315e-04 DD step 145439999 load imb.: force 23.7% Step Time Lambda 145440000 2908800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92427e+03 1.20639e+04 2.11664e+01 6.30330e+01 -8.95598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36872e+04 -1.50064e+04 -1.23181e+05 3.07147e+04 -9.24663e+04 Temperature Pressure (bar) Constr. rmsd 3.00823e+02 -2.36982e+00 1.94066e-04 DD step 145444999 load imb.: force 21.9% Step Time Lambda 145445000 2908900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07023e+03 1.20883e+04 2.03568e+01 7.74322e+01 -8.95957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46414e+04 -1.51213e+04 -1.24102e+05 3.05927e+04 -9.35094e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 1.61199e+01 2.01179e-04 DD step 145449999 load imb.: force 23.4% Step Time Lambda 145450000 2909000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05835e+03 1.19151e+04 1.79441e+01 7.13936e+01 -8.92949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41068e+04 -1.49928e+04 -1.23332e+05 3.02470e+04 -9.30847e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 2.56986e+01 2.05006e-04 DD step 145454999 load imb.: force 20.8% Step Time Lambda 145455000 2909100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01209e+03 1.18908e+04 1.91706e+01 6.21464e+01 -8.92638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.49739e+04 -1.23222e+05 3.05007e+04 -9.27211e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 3.37860e+01 1.93585e-04 DD step 145459999 load imb.: force 22.7% Step Time Lambda 145460000 2909200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02273e+03 1.18158e+04 1.53749e+01 4.39506e+01 -8.94083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37511e+04 -1.50345e+04 -1.23296e+05 3.00343e+04 -9.32618e+04 Temperature Pressure (bar) Constr. rmsd 2.94159e+02 8.40826e+01 1.95116e-04 DD step 145464999 load imb.: force 21.7% Step Time Lambda 145465000 2909300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86900e+03 1.18591e+04 1.19664e+01 4.09097e+01 -8.90819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34658e+04 -1.48086e+04 -1.22575e+05 2.98813e+04 -9.26940e+04 Temperature Pressure (bar) Constr. rmsd 2.92661e+02 -4.94291e+01 1.90028e-04 DD step 145469999 load imb.: force 22.1% Step Time Lambda 145470000 2909400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07673e+03 1.17445e+04 1.87567e+01 5.17767e+01 -8.95230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37451e+04 -1.49104e+04 -1.23287e+05 3.07335e+04 -9.25533e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 1.20853e+02 2.01765e-04 DD step 145474999 load imb.: force 20.6% Step Time Lambda 145475000 2909500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21660e+03 1.19605e+04 9.33795e+00 5.59984e+01 -8.95245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36312e+04 -1.50378e+04 -1.22951e+05 3.06040e+04 -9.23469e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 -3.14122e+01 1.93272e-04 DD step 145479999 load imb.: force 25.9% Step Time Lambda 145480000 2909600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04655e+03 1.19210e+04 1.94833e+01 7.87013e+01 -8.95522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37631e+04 -1.49892e+04 -1.23239e+05 3.07988e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 7.10153e+01 1.94062e-04 DD step 145484999 load imb.: force 23.4% Step Time Lambda 145485000 2909700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05648e+03 1.18522e+04 3.05370e+01 6.91815e+01 -8.93687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39363e+04 -1.50704e+04 -1.23367e+05 3.07098e+04 -9.26573e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 -5.15658e+01 2.06358e-04 DD step 145489999 load imb.: force 22.3% Step Time Lambda 145490000 2909800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09539e+03 1.18932e+04 2.80207e+01 3.69808e+01 -8.95525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38618e+04 -1.49463e+04 -1.23307e+05 3.09055e+04 -9.24016e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 5.75336e+01 2.06525e-04 DD step 145494999 load imb.: force 23.3% Step Time Lambda 145495000 2909900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80920e+03 1.19194e+04 2.47306e+01 7.04676e+01 -8.89797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38661e+04 -1.49799e+04 -1.23002e+05 3.03801e+04 -9.26218e+04 Temperature Pressure (bar) Constr. rmsd 2.97546e+02 -9.53060e+01 1.90140e-04 DD step 145499999 load imb.: force 21.0% Step Time Lambda 145500000 2910000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96873e+03 1.19317e+04 2.51100e+01 5.07796e+01 -8.87823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37006e+04 -1.49371e+04 -1.22444e+05 3.05879e+04 -9.18558e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 4.59763e+01 1.94801e-04 DD step 145504999 load imb.: force 20.5% Step Time Lambda 145505000 2910100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00602e+03 1.18481e+04 1.34417e+01 6.21153e+01 -8.89393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42359e+04 -1.49849e+04 -1.23230e+05 3.09451e+04 -9.22853e+04 Temperature Pressure (bar) Constr. rmsd 3.03080e+02 1.54864e+02 1.99061e-04 DD step 145509999 load imb.: force 19.7% Step Time Lambda 145510000 2910200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84571e+03 1.19723e+04 1.92978e+01 4.26234e+01 -8.89842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37550e+04 -1.50430e+04 -1.22902e+05 3.06692e+04 -9.22330e+04 Temperature Pressure (bar) Constr. rmsd 3.00377e+02 -5.92061e+01 1.94498e-04 DD step 145514999 load imb.: force 20.1% Step Time Lambda 145515000 2910300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11435e+03 1.19736e+04 2.99935e+01 6.24375e+01 -8.89385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46108e+04 -1.51364e+04 -1.23505e+05 3.00966e+04 -9.34087e+04 Temperature Pressure (bar) Constr. rmsd 2.94769e+02 -1.08279e+01 1.94409e-04 DD step 145519999 load imb.: force 19.9% Step Time Lambda 145520000 2910400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88812e+03 1.18563e+04 1.61200e+01 6.07133e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39679e+04 -1.49122e+04 -1.23401e+05 3.08685e+04 -9.25321e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 2.38343e+01 1.96635e-04 DD step 145524999 load imb.: force 24.9% Step Time Lambda 145525000 2910500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96971e+03 1.20014e+04 1.29187e+01 5.96189e+01 -8.89684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38485e+04 -1.49776e+04 -1.22751e+05 3.04331e+04 -9.23177e+04 Temperature Pressure (bar) Constr. rmsd 2.98065e+02 2.71780e+01 1.91504e-04 DD step 145529999 load imb.: force 21.9% Step Time Lambda 145530000 2910600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13876e+03 1.19966e+04 1.70560e+01 4.61100e+01 -8.93590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40446e+04 -1.51346e+04 -1.23340e+05 3.06684e+04 -9.26713e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 1.24893e+01 1.87590e-04 DD step 145534999 load imb.: force 20.8% Step Time Lambda 145535000 2910700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88246e+03 1.18946e+04 2.29148e+01 6.31398e+01 -8.90122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39901e+04 -1.48976e+04 -1.23037e+05 2.99805e+04 -9.30563e+04 Temperature Pressure (bar) Constr. rmsd 2.93632e+02 9.73530e+01 1.83183e-04 DD step 145539999 load imb.: force 20.4% Step Time Lambda 145540000 2910800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09119e+03 1.16475e+04 1.59418e+01 6.46048e+01 -8.94335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37836e+04 -1.48126e+04 -1.23211e+05 3.09918e+04 -9.22187e+04 Temperature Pressure (bar) Constr. rmsd 3.03537e+02 4.39539e+01 2.09241e-04 DD step 145544999 load imb.: force 21.0% Step Time Lambda 145545000 2910900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03452e+03 1.18812e+04 1.61383e+01 5.25095e+01 -8.89913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34482e+04 -1.48148e+04 -1.22270e+05 3.00746e+04 -9.21953e+04 Temperature Pressure (bar) Constr. rmsd 2.94554e+02 -4.69099e+01 1.84664e-04 DD step 145549999 load imb.: force 22.2% Step Time Lambda 145550000 2911000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24906e+03 1.20195e+04 2.81072e+01 6.72601e+01 -8.92422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39120e+04 -1.52105e+04 -1.23001e+05 3.00444e+04 -9.29563e+04 Temperature Pressure (bar) Constr. rmsd 2.94258e+02 -9.51654e+01 1.93413e-04 DD step 145554999 load imb.: force 23.0% Step Time Lambda 145555000 2911100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13161e+03 1.19276e+04 2.98761e+01 6.26385e+01 -8.92362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43886e+04 -1.50456e+04 -1.23519e+05 3.09996e+04 -9.25190e+04 Temperature Pressure (bar) Constr. rmsd 3.03614e+02 3.09181e+01 1.99039e-04 DD step 145559999 load imb.: force 22.1% Step Time Lambda 145560000 2911200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12561e+03 1.19338e+04 1.88161e+01 7.08343e+01 -8.92424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42082e+04 -1.49824e+04 -1.23284e+05 3.08145e+04 -9.24695e+04 Temperature Pressure (bar) Constr. rmsd 3.01801e+02 -2.64271e+01 2.05356e-04 DD step 145564999 load imb.: force 24.8% Step Time Lambda 145565000 2911300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89447e+03 1.20973e+04 1.71004e+01 6.75729e+01 -8.90629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.51377e+04 -1.23313e+05 3.06641e+04 -9.26490e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 -9.95027e+01 1.96340e-04 DD step 145569999 load imb.: force 20.4% Step Time Lambda 145570000 2911400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97487e+03 1.19552e+04 2.79445e+01 6.67964e+01 -8.90675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38693e+04 -1.50854e+04 -1.22997e+05 3.10754e+04 -9.19220e+04 Temperature Pressure (bar) Constr. rmsd 3.04356e+02 8.95721e+01 1.97702e-04 DD step 145574999 load imb.: force 24.3% Step Time Lambda 145575000 2911500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04744e+03 1.20954e+04 2.91210e+01 7.35019e+01 -8.94428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43729e+04 -1.52329e+04 -1.23803e+05 3.07140e+04 -9.30892e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 4.42489e+01 1.96502e-04 DD step 145579999 load imb.: force 22.8% Step Time Lambda 145580000 2911600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.18687e+04 2.48321e+01 5.43834e+01 -8.89369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37890e+04 -1.50319e+04 -1.22729e+05 3.03037e+04 -9.24258e+04 Temperature Pressure (bar) Constr. rmsd 2.96798e+02 -1.15726e+02 1.92590e-04 DD step 145584999 load imb.: force 21.8% Step Time Lambda 145585000 2911700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97663e+03 1.19655e+04 1.81187e+01 5.64082e+01 -8.88075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42369e+04 -1.50384e+04 -1.23066e+05 3.09603e+04 -9.21059e+04 Temperature Pressure (bar) Constr. rmsd 3.03228e+02 -5.17171e+01 2.05292e-04 DD step 145589999 load imb.: force 20.3% Step Time Lambda 145590000 2911800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03576e+03 1.20034e+04 2.29007e+01 6.92831e+01 -8.89420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41689e+04 -1.50064e+04 -1.22986e+05 3.11810e+04 -9.18050e+04 Temperature Pressure (bar) Constr. rmsd 3.05390e+02 1.22365e+02 1.91414e-04 DD step 145594999 load imb.: force 20.8% Step Time Lambda 145595000 2911900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13301e+03 1.19930e+04 8.63566e+00 6.85150e+01 -8.93812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41067e+04 -1.49121e+04 -1.23197e+05 3.08306e+04 -9.23662e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 -3.46400e+01 1.97131e-04 DD step 145599999 load imb.: force 20.6% Step Time Lambda 145600000 2912000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01394e+03 1.18453e+04 9.01791e+00 6.18605e+01 -8.91433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39452e+04 -1.51122e+04 -1.23271e+05 3.06057e+04 -9.26650e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 4.56708e+01 2.00738e-04 DD step 145604999 load imb.: force 22.1% Step Time Lambda 145605000 2912100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86616e+03 1.19391e+04 1.96528e+01 4.56483e+01 -8.86485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42138e+04 -1.49094e+04 -1.22901e+05 3.06011e+04 -9.23000e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -6.73336e+01 1.93181e-04 DD step 145609999 load imb.: force 24.0% Step Time Lambda 145610000 2912200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98080e+03 1.17709e+04 1.54046e+01 4.53246e+01 -8.92363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.48786e+04 -1.23236e+05 3.04758e+04 -9.27599e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 5.20585e+01 1.95537e-04 DD step 145614999 load imb.: force 20.4% Step Time Lambda 145615000 2912300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07174e+03 1.20753e+04 2.45951e+01 6.61698e+01 -8.91700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38262e+04 -1.50635e+04 -1.22822e+05 3.04883e+04 -9.23335e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 -9.48633e+01 1.92341e-04 DD step 145619999 load imb.: force 20.6% Step Time Lambda 145620000 2912400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97717e+03 1.20367e+04 2.41816e+01 4.61186e+01 -8.93444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38855e+04 -1.48903e+04 -1.23036e+05 3.04032e+04 -9.26329e+04 Temperature Pressure (bar) Constr. rmsd 2.97772e+02 -1.75043e+01 2.09686e-04 DD step 145624999 load imb.: force 23.9% Step Time Lambda 145625000 2912500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96957e+03 1.20289e+04 2.26998e+01 3.51974e+01 -8.93932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40490e+04 -1.49881e+04 -1.23374e+05 3.03408e+04 -9.30331e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 -7.34111e+00 1.97904e-04 DD step 145629999 load imb.: force 22.5% Step Time Lambda 145630000 2912600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06687e+03 1.18012e+04 2.32756e+01 5.35881e+01 -8.93965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36619e+04 -1.48750e+04 -1.22988e+05 3.10248e+04 -9.19636e+04 Temperature Pressure (bar) Constr. rmsd 3.03860e+02 -5.92639e+01 1.98472e-04 DD step 145634999 load imb.: force 21.2% Step Time Lambda 145635000 2912700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07949e+03 1.18903e+04 2.27348e+01 5.92517e+01 -8.89851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40532e+04 -1.50491e+04 -1.23035e+05 3.05811e+04 -9.24544e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 3.43602e+01 1.99710e-04 DD step 145639999 load imb.: force 22.3% Step Time Lambda 145640000 2912800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07685e+03 1.17733e+04 1.74442e+01 9.04040e+01 -8.89501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38589e+04 -1.49300e+04 -1.22781e+05 3.07021e+04 -9.20789e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 6.60121e+01 1.93776e-04 DD step 145644999 load imb.: force 25.0% Step Time Lambda 145645000 2912900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91600e+03 1.19947e+04 2.56615e+01 7.66887e+01 -8.93296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41941e+04 -1.49490e+04 -1.23460e+05 3.05070e+04 -9.29528e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 2.64753e+00 2.03050e-04 DD step 145649999 load imb.: force 21.3% Step Time Lambda 145650000 2913000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20140e+03 1.19992e+04 1.82807e+01 7.98614e+01 -8.94319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34341e+04 -1.50780e+04 -1.22645e+05 3.09093e+04 -9.17359e+04 Temperature Pressure (bar) Constr. rmsd 3.02729e+02 2.17187e+01 2.03283e-04 DD step 145654999 load imb.: force 23.7% Step Time Lambda 145655000 2913100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09587e+03 1.23154e+04 4.15427e+01 7.72316e+01 -8.92977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43682e+04 -1.52416e+04 -1.23378e+05 3.04205e+04 -9.29570e+04 Temperature Pressure (bar) Constr. rmsd 2.97942e+02 -4.22388e+01 2.01518e-04 DD step 145659999 load imb.: force 22.6% Step Time Lambda 145660000 2913200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11052e+03 1.18420e+04 2.00241e+01 5.54588e+01 -8.92098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33254e+04 -1.50039e+04 -1.22511e+05 3.07354e+04 -9.17757e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -4.48288e+00 1.95482e-04 DD step 145664999 load imb.: force 21.9% Step Time Lambda 145665000 2913300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04774e+03 1.19561e+04 2.13424e+01 4.75752e+01 -8.82709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42532e+04 -1.50516e+04 -1.22503e+05 3.07335e+04 -9.17694e+04 Temperature Pressure (bar) Constr. rmsd 3.01008e+02 2.23794e+01 2.06743e-04 DD step 145669999 load imb.: force 23.7% Step Time Lambda 145670000 2913400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91788e+03 1.21053e+04 3.05141e+01 5.73014e+01 -8.89191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40427e+04 -1.50554e+04 -1.22906e+05 3.04866e+04 -9.24197e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 3.19054e+01 2.08799e-04 DD step 145674999 load imb.: force 23.9% Step Time Lambda 145675000 2913500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10997e+03 1.20242e+04 1.56571e+01 5.20544e+01 -8.92695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41061e+04 -1.51914e+04 -1.23365e+05 3.06756e+04 -9.26896e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 5.57503e+01 2.02112e-04 DD step 145679999 load imb.: force 23.1% Step Time Lambda 145680000 2913600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94110e+03 1.20031e+04 2.20430e+01 6.87418e+01 -8.88481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42002e+04 -1.50274e+04 -1.23041e+05 3.06995e+04 -9.23411e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -5.02966e+01 2.05424e-04 DD step 145684999 load imb.: force 21.7% Step Time Lambda 145685000 2913700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06236e+03 1.19169e+04 3.10790e+01 5.03647e+01 -8.87005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39178e+04 -1.50826e+04 -1.22640e+05 3.04732e+04 -9.21670e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -5.57574e+01 1.87847e-04 DD step 145689999 load imb.: force 18.7% Step Time Lambda 145690000 2913800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11404e+03 1.18939e+04 2.13558e+01 4.54119e+01 -8.93865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34487e+04 -1.49253e+04 -1.22686e+05 3.05283e+04 -9.21576e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 -1.85055e+01 2.03320e-04 DD step 145694999 load imb.: force 24.8% Step Time Lambda 145695000 2913900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05788e+03 1.18832e+04 1.83236e+01 5.87535e+01 -8.91230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35579e+04 -1.51097e+04 -1.22772e+05 3.06585e+04 -9.21139e+04 Temperature Pressure (bar) Constr. rmsd 3.00273e+02 -2.14917e+01 1.97249e-04 DD step 145699999 load imb.: force 22.3% Step Time Lambda 145700000 2914000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07207e+03 1.20883e+04 3.97210e+01 7.50662e+01 -8.89117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42847e+04 -1.50550e+04 -1.22976e+05 3.05775e+04 -9.23989e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -1.49787e+01 1.94432e-04 DD step 145704999 load imb.: force 23.6% Step Time Lambda 145705000 2914100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83184e+03 1.16575e+04 2.07200e+01 6.04801e+01 -8.91268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31842e+04 -1.49127e+04 -1.22653e+05 3.07219e+04 -9.19313e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 -9.07007e+01 1.92899e-04 DD step 145709999 load imb.: force 20.1% Step Time Lambda 145710000 2914200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11388e+03 1.20095e+04 1.25195e+01 6.11323e+01 -8.90163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43178e+04 -1.52133e+04 -1.23350e+05 3.08076e+04 -9.25428e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 3.13600e+00 2.02900e-04 DD step 145714999 load imb.: force 20.9% Step Time Lambda 145715000 2914300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00833e+03 1.19650e+04 2.77872e+01 4.87816e+01 -8.89430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38897e+04 -1.48943e+04 -1.22677e+05 3.13306e+04 -9.13465e+04 Temperature Pressure (bar) Constr. rmsd 3.06856e+02 3.66119e+01 2.02748e-04 DD step 145719999 load imb.: force 26.3% Step Time Lambda 145720000 2914400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98416e+03 1.18910e+04 1.96929e+01 7.99987e+01 -8.91693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40508e+04 -1.49000e+04 -1.23145e+05 3.01945e+04 -9.29507e+04 Temperature Pressure (bar) Constr. rmsd 2.95729e+02 -4.20098e+01 1.93314e-04 DD step 145724999 load imb.: force 24.2% Step Time Lambda 145725000 2914500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97145e+03 1.20147e+04 1.94121e+01 5.12396e+01 -8.93918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38510e+04 -1.50711e+04 -1.23257e+05 3.06935e+04 -9.25636e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -8.95358e+01 1.94691e-04 DD step 145729999 load imb.: force 21.6% Step Time Lambda 145730000 2914600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83432e+03 1.18625e+04 2.36460e+01 6.03977e+01 -8.87513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36354e+04 -1.49372e+04 -1.22543e+05 3.03826e+04 -9.21605e+04 Temperature Pressure (bar) Constr. rmsd 2.97571e+02 -2.03352e+01 1.94449e-04 DD step 145734999 load imb.: force 21.5% Step Time Lambda 145735000 2914700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11297e+03 1.19664e+04 3.40654e+01 5.42961e+01 -8.90109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38342e+04 -1.52143e+04 -1.22892e+05 3.11585e+04 -9.17332e+04 Temperature Pressure (bar) Constr. rmsd 3.05170e+02 1.47753e+01 2.03803e-04 DD step 145739999 load imb.: force 20.1% Step Time Lambda 145740000 2914800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95372e+03 1.21411e+04 3.54911e+01 5.80428e+01 -8.89932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43752e+04 -1.50313e+04 -1.23211e+05 3.08894e+04 -9.23220e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 1.41221e+02 1.95697e-04 DD step 145744999 load imb.: force 23.6% Step Time Lambda 145745000 2914900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10856e+03 1.18312e+04 3.23373e+01 5.99993e+01 -8.89139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31239e+04 -1.49250e+04 -1.21931e+05 3.07496e+04 -9.11810e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 1.77422e+01 2.02476e-04 DD step 145749999 load imb.: force 22.0% Step Time Lambda 145750000 2915000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21586e+03 1.19878e+04 2.26505e+01 5.65920e+01 -8.93088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36381e+04 -1.50709e+04 -1.22735e+05 3.09318e+04 -9.18030e+04 Temperature Pressure (bar) Constr. rmsd 3.02950e+02 -7.63107e+01 2.03341e-04 DD step 145754999 load imb.: force 22.3% Step Time Lambda 145755000 2915100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93035e+03 1.19401e+04 4.32841e+01 5.28175e+01 -8.88764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42807e+04 -1.49635e+04 -1.23154e+05 3.04921e+04 -9.26620e+04 Temperature Pressure (bar) Constr. rmsd 2.98643e+02 -1.63577e+01 1.93669e-04 DD step 145759999 load imb.: force 24.4% Step Time Lambda 145760000 2915200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21853e+03 1.21289e+04 4.51115e+01 6.86063e+01 -8.93223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45443e+04 -1.50714e+04 -1.23477e+05 3.06598e+04 -9.28171e+04 Temperature Pressure (bar) Constr. rmsd 3.00285e+02 3.76795e+01 1.94866e-04 DD step 145764999 load imb.: force 19.8% Step Time Lambda 145765000 2915300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06635e+03 1.19742e+04 2.49182e+01 7.29181e+01 -8.94492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39988e+04 -1.51590e+04 -1.23469e+05 3.05548e+04 -9.29139e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 6.38624e+00 2.01219e-04 DD step 145769999 load imb.: force 20.9% Step Time Lambda 145770000 2915400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00195e+03 1.19278e+04 2.05657e+01 6.02021e+01 -8.94223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36495e+04 -1.48569e+04 -1.22918e+05 3.09734e+04 -9.19449e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 7.77409e+01 1.96456e-04 DD step 145774999 load imb.: force 23.0% Step Time Lambda 145775000 2915500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15398e+03 1.19398e+04 3.02369e+01 7.10434e+01 -8.96133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35910e+04 -1.50700e+04 -1.23079e+05 3.05053e+04 -9.25740e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -3.42118e+00 1.95447e-04 DD step 145779999 load imb.: force 23.2% Step Time Lambda 145780000 2915600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96331e+03 1.21474e+04 2.61309e+01 5.76305e+01 -8.89458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41475e+04 -1.50127e+04 -1.22912e+05 3.03118e+04 -9.25999e+04 Temperature Pressure (bar) Constr. rmsd 2.96877e+02 7.62291e+00 1.89764e-04 DD step 145784999 load imb.: force 20.8% Step Time Lambda 145785000 2915700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08456e+03 1.18664e+04 2.84689e+01 5.20336e+01 -8.92517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39312e+04 -1.49759e+04 -1.23127e+05 3.07933e+04 -9.23341e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -4.68125e+01 2.00851e-04 DD step 145789999 load imb.: force 23.3% Step Time Lambda 145790000 2915800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09019e+03 1.20935e+04 2.32539e+01 6.05558e+01 -8.90312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44593e+04 -1.52574e+04 -1.23480e+05 3.06742e+04 -9.28062e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -9.66993e+01 1.83623e-04 DD step 145794999 load imb.: force 19.3% Step Time Lambda 145795000 2915900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20417e+03 1.17332e+04 2.01176e+01 5.84761e+01 -8.89841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38077e+04 -1.50201e+04 -1.22796e+05 3.08729e+04 -9.19229e+04 Temperature Pressure (bar) Constr. rmsd 3.02373e+02 3.43867e+01 2.15090e-04 DD step 145799999 load imb.: force 20.9% Step Time Lambda 145800000 2916000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05417e+03 1.20754e+04 1.87253e+01 5.56307e+01 -8.96999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46225e+04 -1.51316e+04 -1.24250e+05 3.06965e+04 -9.35537e+04 Temperature Pressure (bar) Constr. rmsd 3.00645e+02 -5.70046e+00 2.02975e-04 DD step 145804999 load imb.: force 17.7% Step Time Lambda 145805000 2916100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09077e+03 1.19264e+04 2.95939e+01 6.63970e+01 -8.91672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46531e+04 -1.50477e+04 -1.23755e+05 3.06781e+04 -9.30768e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 1.65411e+01 1.87804e-04 DD step 145809999 load imb.: force 21.1% Step Time Lambda 145810000 2916200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16163e+03 1.17460e+04 2.93816e+01 5.82833e+01 -8.93932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42100e+04 -1.50558e+04 -1.23664e+05 3.05651e+04 -9.30986e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 -4.17146e+01 1.84377e-04 DD step 145814999 load imb.: force 21.0% Step Time Lambda 145815000 2916300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08425e+03 1.19222e+04 2.00083e+01 4.27950e+01 -8.90664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.50168e+04 -1.23439e+05 3.05647e+04 -9.28738e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 -1.98235e+00 1.96899e-04 DD step 145819999 load imb.: force 22.1% Step Time Lambda 145820000 2916400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01337e+03 1.19534e+04 2.55350e+01 7.72940e+01 -8.87661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42766e+04 -1.51057e+04 -1.23079e+05 3.03697e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 2.97444e+02 6.84139e+01 1.88015e-04 DD step 145824999 load imb.: force 20.1% Step Time Lambda 145825000 2916500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78095e+03 1.17569e+04 3.12714e+01 7.33571e+01 -8.92182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35029e+04 -1.49190e+04 -1.22998e+05 3.08720e+04 -9.21257e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 -5.28621e+01 1.97615e-04 DD step 145829999 load imb.: force 21.7% Step Time Lambda 145830000 2916600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01264e+03 1.18416e+04 2.00548e+01 6.00905e+01 -8.94418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40139e+04 -1.49765e+04 -1.23498e+05 3.10508e+04 -9.24470e+04 Temperature Pressure (bar) Constr. rmsd 3.04115e+02 5.15108e+01 1.95803e-04 DD step 145834999 load imb.: force 22.5% Step Time Lambda 145835000 2916700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80258e+03 1.18568e+04 1.71899e+01 6.42551e+01 -8.92993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38903e+04 -1.48590e+04 -1.23308e+05 3.10357e+04 -9.22721e+04 Temperature Pressure (bar) Constr. rmsd 3.03967e+02 7.62335e+01 1.87502e-04 DD step 145839999 load imb.: force 23.7% Step Time Lambda 145840000 2916800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29956e+03 1.19459e+04 1.51118e+01 6.40970e+01 -8.95856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37326e+04 -1.49968e+04 -1.22990e+05 3.14089e+04 -9.15813e+04 Temperature Pressure (bar) Constr. rmsd 3.07623e+02 -1.30792e+01 2.00939e-04 DD step 145844999 load imb.: force 23.0% Step Time Lambda 145845000 2916900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01258e+03 1.16817e+04 3.14401e+01 4.55691e+01 -8.98733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40884e+04 -1.49841e+04 -1.24175e+05 3.01307e+04 -9.40438e+04 Temperature Pressure (bar) Constr. rmsd 2.95104e+02 2.63214e+01 2.03682e-04 DD step 145849999 load imb.: force 23.0% Step Time Lambda 145850000 2917000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08631e+03 1.19704e+04 2.77125e+01 5.53993e+01 -8.86408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42280e+04 -1.51128e+04 -1.22842e+05 3.11012e+04 -9.17407e+04 Temperature Pressure (bar) Constr. rmsd 3.04608e+02 -2.49737e+01 2.08291e-04 DD step 145854999 load imb.: force 24.7% Step Time Lambda 145855000 2917100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16700e+03 1.17880e+04 1.76856e+01 6.27151e+01 -8.93526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33227e+04 -1.50147e+04 -1.22655e+05 3.06996e+04 -9.19550e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 -9.39196e+01 1.99557e-04 DD step 145859999 load imb.: force 23.3% Step Time Lambda 145860000 2917200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01410e+03 1.17178e+04 3.57138e+01 4.23713e+01 -8.97163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39295e+04 -1.49963e+04 -1.23832e+05 3.07557e+04 -9.30765e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 5.37293e+01 2.08813e-04 Writing checkpoint, step 145863555 at Sun Apr 5 11:35:39 2015 DD step 145864999 load imb.: force 20.2% Step Time Lambda 145865000 2917300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99317e+03 1.17540e+04 1.85646e+01 5.73885e+01 -8.90785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38201e+04 -1.50115e+04 -1.23087e+05 3.04021e+04 -9.26849e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 -1.04276e+01 1.92151e-04 DD step 145869999 load imb.: force 20.6% Step Time Lambda 145870000 2917400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05938e+03 1.16906e+04 2.44560e+01 7.05450e+01 -8.87471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35270e+04 -1.49400e+04 -1.22369e+05 3.08338e+04 -9.15353e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 -3.10067e-01 2.03133e-04 DD step 145874999 load imb.: force 20.5% Step Time Lambda 145875000 2917500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26495e+03 1.19074e+04 3.10646e+01 6.38837e+01 -8.94965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41553e+04 -1.51650e+04 -1.23549e+05 3.04706e+04 -9.30788e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 9.89933e+00 2.01453e-04 DD step 145879999 load imb.: force 20.3% Step Time Lambda 145880000 2917600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11003e+03 1.18554e+04 1.88237e+01 6.85784e+01 -8.98207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32888e+04 -1.48082e+04 -1.22865e+05 3.02402e+04 -9.26245e+04 Temperature Pressure (bar) Constr. rmsd 2.96176e+02 5.32820e+01 1.93140e-04 DD step 145884999 load imb.: force 23.3% Step Time Lambda 145885000 2917700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99974e+03 1.18007e+04 1.87330e+01 7.25519e+01 -9.01081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31089e+04 -1.49789e+04 -1.23304e+05 3.05565e+04 -9.27478e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 -4.33456e+01 1.94686e-04 DD step 145889999 load imb.: force 21.9% Step Time Lambda 145890000 2917800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35079e+03 1.19387e+04 2.76596e+01 5.95648e+01 -9.03665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42431e+04 -1.52087e+04 -1.24442e+05 3.08178e+04 -9.36239e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 7.14966e+01 2.11258e-04 DD step 145894999 load imb.: force 22.5% Step Time Lambda 145895000 2917900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04826e+03 1.16396e+04 1.58671e+01 4.32600e+01 -8.97286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35722e+04 -1.49836e+04 -1.23537e+05 3.04971e+04 -9.30403e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 4.46638e+01 1.82864e-04 DD step 145899999 load imb.: force 24.9% Step Time Lambda 145900000 2918000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04813e+03 1.18848e+04 2.91482e+01 4.32837e+01 -8.92753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37502e+04 -1.49390e+04 -1.22959e+05 3.08578e+04 -9.21014e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 -7.83579e-01 2.00643e-04 DD step 145904999 load imb.: force 23.5% Step Time Lambda 145905000 2918100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92258e+03 1.19807e+04 1.53745e+01 4.66803e+01 -9.01392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37923e+04 -1.50433e+04 -1.24010e+05 3.10856e+04 -9.29240e+04 Temperature Pressure (bar) Constr. rmsd 3.04455e+02 5.30477e+01 1.95762e-04 DD step 145909999 load imb.: force 19.7% Step Time Lambda 145910000 2918200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14358e+03 1.16718e+04 1.79693e+01 5.68595e+01 -8.89697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40176e+04 -1.49856e+04 -1.23083e+05 3.09440e+04 -9.21387e+04 Temperature Pressure (bar) Constr. rmsd 3.03069e+02 -1.21386e+01 2.00144e-04 DD step 145914999 load imb.: force 21.7% Step Time Lambda 145915000 2918300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00452e+03 1.17656e+04 2.57673e+01 5.92776e+01 -8.91486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37146e+04 -1.49408e+04 -1.22949e+05 3.08049e+04 -9.21439e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 1.13939e+01 1.97323e-04 DD step 145919999 load imb.: force 22.1% Step Time Lambda 145920000 2918400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14481e+03 1.17234e+04 2.07947e+01 7.68088e+01 -8.93998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35615e+04 -1.49762e+04 -1.22972e+05 3.05853e+04 -9.23863e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 -1.65110e+01 1.96671e-04 DD step 145924999 load imb.: force 19.6% Step Time Lambda 145925000 2918500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01629e+03 1.17919e+04 9.56834e+00 5.48791e+01 -8.94487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42678e+04 -1.51632e+04 -1.24007e+05 3.06272e+04 -9.33798e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 5.83478e+01 1.88892e-04 DD step 145929999 load imb.: force 23.6% Step Time Lambda 145930000 2918600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07794e+03 1.18802e+04 1.48110e+01 6.08747e+01 -8.90673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39849e+04 -1.50999e+04 -1.23118e+05 3.08245e+04 -9.22938e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 5.31324e+01 1.97277e-04 DD step 145934999 load imb.: force 20.6% Step Time Lambda 145935000 2918700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06417e+03 1.21359e+04 1.07979e+01 5.32614e+01 -8.99623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41633e+04 -1.49818e+04 -1.23843e+05 3.04704e+04 -9.33730e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 -9.08576e+01 1.98991e-04 DD step 145939999 load imb.: force 21.8% Step Time Lambda 145940000 2918800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04939e+03 1.18269e+04 1.80542e+01 5.74510e+01 -8.91116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33371e+04 -1.50728e+04 -1.22570e+05 3.07355e+04 -9.18342e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 5.22881e+01 2.05165e-04 DD step 145944999 load imb.: force 20.6% Step Time Lambda 145945000 2918900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24578e+03 1.17852e+04 1.66642e+01 7.35222e+01 -8.91069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38364e+04 -1.50960e+04 -1.22918e+05 3.10706e+04 -9.18474e+04 Temperature Pressure (bar) Constr. rmsd 3.04309e+02 1.12627e+02 2.00714e-04 DD step 145949999 load imb.: force 25.1% Step Time Lambda 145950000 2919000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20902e+03 1.19584e+04 2.39850e+01 6.87644e+01 -8.91091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44094e+04 -1.50832e+04 -1.23342e+05 3.05549e+04 -9.27866e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 6.21924e+01 1.93514e-04 DD step 145954999 load imb.: force 20.1% Step Time Lambda 145955000 2919100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24846e+03 1.16562e+04 2.20418e+01 4.88174e+01 -8.95439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37548e+04 -1.49670e+04 -1.23290e+05 3.09113e+04 -9.23789e+04 Temperature Pressure (bar) Constr. rmsd 3.02749e+02 2.70221e+01 1.93238e-04 DD step 145959999 load imb.: force 23.2% Step Time Lambda 145960000 2919200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96424e+03 1.16507e+04 2.81689e+01 4.62803e+01 -8.95547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36547e+04 -1.49441e+04 -1.23464e+05 3.06057e+04 -9.28585e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 7.90125e+01 2.00190e-04 DD step 145964999 load imb.: force 21.1% Step Time Lambda 145965000 2919300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00882e+03 1.20490e+04 8.82307e+00 5.54006e+01 -8.90849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44048e+04 -1.51181e+04 -1.23486e+05 3.03415e+04 -9.31443e+04 Temperature Pressure (bar) Constr. rmsd 2.97168e+02 -1.48060e+01 2.04843e-04 DD step 145969999 load imb.: force 19.3% Step Time Lambda 145970000 2919400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17343e+03 1.19655e+04 3.08549e+01 5.38156e+01 -8.96784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42557e+04 -1.50845e+04 -1.23795e+05 3.03183e+04 -9.34768e+04 Temperature Pressure (bar) Constr. rmsd 2.96940e+02 -4.52389e+00 1.94124e-04 DD step 145974999 load imb.: force 19.5% Step Time Lambda 145975000 2919500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99774e+03 1.18833e+04 1.55756e+01 5.43465e+01 -8.88347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41546e+04 -1.50534e+04 -1.23092e+05 3.03571e+04 -9.27346e+04 Temperature Pressure (bar) Constr. rmsd 2.97321e+02 -8.88631e+01 1.89467e-04 DD step 145979999 load imb.: force 22.5% Step Time Lambda 145980000 2919600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00482e+03 1.18542e+04 1.45983e+01 4.30464e+01 -8.89760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40217e+04 -1.49725e+04 -1.23054e+05 3.00197e+04 -9.30339e+04 Temperature Pressure (bar) Constr. rmsd 2.94016e+02 6.67987e+00 1.86136e-04 DD step 145984999 load imb.: force 25.0% Step Time Lambda 145985000 2919700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85139e+03 1.19080e+04 3.79606e+01 5.22010e+01 -8.92275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33760e+04 -1.49313e+04 -1.22685e+05 3.04256e+04 -9.22597e+04 Temperature Pressure (bar) Constr. rmsd 2.97991e+02 -2.65551e+01 1.97938e-04 DD step 145989999 load imb.: force 22.2% Step Time Lambda 145990000 2919800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00397e+03 1.17931e+04 1.45024e+01 6.25795e+01 -8.92889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35499e+04 -1.48722e+04 -1.22837e+05 3.09538e+04 -9.18830e+04 Temperature Pressure (bar) Constr. rmsd 3.03165e+02 -2.37134e+00 2.00572e-04 DD step 145994999 load imb.: force 21.0% Step Time Lambda 145995000 2919900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07108e+03 1.18845e+04 2.22219e+01 8.09410e+01 -8.88609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39788e+04 -1.51610e+04 -1.22942e+05 3.06636e+04 -9.22783e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 -8.69408e+01 1.91995e-04 DD step 145999999 load imb.: force 20.0% Step Time Lambda 146000000 2920000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15601e+03 1.19152e+04 1.29629e+01 6.37739e+01 -8.91769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38117e+04 -1.51539e+04 -1.22995e+05 3.07148e+04 -9.22798e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 -5.69138e+01 1.94693e-04 DD step 146004999 load imb.: force 23.8% Step Time Lambda 146005000 2920100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96342e+03 1.17679e+04 2.10127e+01 8.54721e+01 -8.94464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39209e+04 -1.50301e+04 -1.23560e+05 3.10100e+04 -9.25496e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 7.82504e+01 1.96956e-04 DD step 146009999 load imb.: force 21.8% Step Time Lambda 146010000 2920200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02239e+03 1.19238e+04 2.43576e+01 5.62431e+01 -8.92509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38096e+04 -1.50305e+04 -1.23064e+05 3.12939e+04 -9.17703e+04 Temperature Pressure (bar) Constr. rmsd 3.06496e+02 1.13700e+02 2.23677e-04 DD step 146014999 load imb.: force 19.4% Step Time Lambda 146015000 2920300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98914e+03 1.19987e+04 2.22290e+01 6.54927e+01 -8.85944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48833e+04 -1.51698e+04 -1.23572e+05 3.07417e+04 -9.28303e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 1.68164e+01 1.91087e-04 DD step 146019999 load imb.: force 22.5% Step Time Lambda 146020000 2920400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21120e+03 1.18316e+04 2.86164e+01 8.72417e+01 -8.95523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40523e+04 -1.49491e+04 -1.23395e+05 3.08250e+04 -9.25701e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 -3.57600e+01 1.93297e-04 DD step 146024999 load imb.: force 21.6% Step Time Lambda 146025000 2920500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88699e+03 1.18943e+04 3.58402e+01 6.93706e+01 -8.88022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39634e+04 -1.50206e+04 -1.22900e+05 3.05457e+04 -9.23541e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 9.51895e+01 1.91868e-04 DD step 146029999 load imb.: force 22.1% Step Time Lambda 146030000 2920600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87325e+03 1.19869e+04 2.16624e+01 4.83193e+01 -8.91807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40905e+04 -1.50624e+04 -1.23403e+05 3.06191e+04 -9.27844e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 -1.88747e+01 2.03613e-04 DD step 146034999 load imb.: force 19.6% Step Time Lambda 146035000 2920700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97595e+03 1.18227e+04 1.01295e+01 5.05705e+01 -8.95446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.50381e+04 -1.23629e+05 3.05079e+04 -9.31214e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 9.24092e+01 1.87013e-04 DD step 146039999 load imb.: force 22.5% Step Time Lambda 146040000 2920800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02848e+03 1.18223e+04 3.13536e+01 5.54803e+01 -8.91704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40572e+04 -1.49644e+04 -1.23254e+05 3.07209e+04 -9.25336e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 1.81427e+01 2.03723e-04 DD step 146044999 load imb.: force 23.0% Step Time Lambda 146045000 2920900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96375e+03 1.21346e+04 1.80063e+01 6.35892e+01 -8.88608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40341e+04 -1.50630e+04 -1.22778e+05 3.05251e+04 -9.22529e+04 Temperature Pressure (bar) Constr. rmsd 2.98966e+02 -9.87370e+01 1.99764e-04 DD step 146049999 load imb.: force 25.7% Step Time Lambda 146050000 2921000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96910e+03 1.20605e+04 1.45401e+01 4.72138e+01 -8.93984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41781e+04 -1.50858e+04 -1.23571e+05 3.01473e+04 -9.34237e+04 Temperature Pressure (bar) Constr. rmsd 2.95266e+02 2.20053e+01 1.88226e-04 DD step 146054999 load imb.: force 19.8% Step Time Lambda 146055000 2921100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07800e+03 1.18739e+04 3.41480e+01 4.98740e+01 -8.94582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40141e+04 -1.51133e+04 -1.23550e+05 3.03225e+04 -9.32272e+04 Temperature Pressure (bar) Constr. rmsd 2.96982e+02 -2.08905e+01 1.94129e-04 DD step 146059999 load imb.: force 21.1% Step Time Lambda 146060000 2921200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96349e+03 1.17163e+04 1.81221e+01 4.13752e+01 -8.93357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33245e+04 -1.49840e+04 -1.22905e+05 3.00988e+04 -9.28061e+04 Temperature Pressure (bar) Constr. rmsd 2.94790e+02 1.03840e+00 1.88520e-04 DD step 146064999 load imb.: force 20.4% Step Time Lambda 146065000 2921300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17015e+03 1.17741e+04 1.99454e+01 3.86616e+01 -8.94106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36562e+04 -1.50374e+04 -1.23101e+05 2.98864e+04 -9.32150e+04 Temperature Pressure (bar) Constr. rmsd 2.92710e+02 -6.09764e+00 2.00426e-04 DD step 146069999 load imb.: force 21.3% Step Time Lambda 146070000 2921400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13983e+03 1.17710e+04 3.19834e+01 5.13457e+01 -8.94212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32947e+04 -1.50422e+04 -1.22764e+05 3.02128e+04 -9.25511e+04 Temperature Pressure (bar) Constr. rmsd 2.95908e+02 -2.90743e+01 1.94026e-04 DD step 146074999 load imb.: force 23.2% Step Time Lambda 146075000 2921500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20048e+03 1.19910e+04 1.71143e+01 6.68239e+01 -8.91675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37283e+04 -1.50818e+04 -1.22702e+05 3.04719e+04 -9.22302e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 -4.11001e+01 2.02978e-04 DD step 146079999 load imb.: force 19.2% Step Time Lambda 146080000 2921600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99373e+03 1.19992e+04 8.42756e+00 4.99589e+01 -8.91573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41337e+04 -1.50427e+04 -1.23282e+05 3.07397e+04 -9.25427e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 5.27524e+00 2.04979e-04 DD step 146084999 load imb.: force 24.3% Step Time Lambda 146085000 2921700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02583e+03 1.19127e+04 1.10608e+01 4.45020e+01 -8.87972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40492e+04 -1.49487e+04 -1.22801e+05 3.05614e+04 -9.22396e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 -2.16132e+00 2.06689e-04 DD step 146089999 load imb.: force 22.7% Step Time Lambda 146090000 2921800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97693e+03 1.19343e+04 1.80488e+01 5.95389e+01 -8.91296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.50092e+04 -1.23318e+05 3.05743e+04 -9.27440e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 -1.92173e+01 2.14718e-04 DD step 146094999 load imb.: force 24.0% Step Time Lambda 146095000 2921900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01025e+03 1.18689e+04 1.98400e+01 7.20656e+01 -9.00180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34571e+04 -1.49345e+04 -1.23439e+05 3.09346e+04 -9.25040e+04 Temperature Pressure (bar) Constr. rmsd 3.02977e+02 -2.75775e+01 2.09057e-04 DD step 146099999 load imb.: force 20.9% Step Time Lambda 146100000 2922000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09751e+03 1.19874e+04 1.46370e+01 6.10837e+01 -8.98067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45234e+04 -1.51462e+04 -1.24316e+05 3.06040e+04 -9.37116e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 -7.34908e+01 1.93071e-04 DD step 146104999 load imb.: force 22.2% Step Time Lambda 146105000 2922100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05328e+03 1.17824e+04 1.45264e+01 7.68288e+01 -8.89570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33823e+04 -1.48618e+04 -1.22274e+05 3.11132e+04 -9.11609e+04 Temperature Pressure (bar) Constr. rmsd 3.04726e+02 -5.39499e+01 1.99648e-04 DD step 146109999 load imb.: force 22.0% Step Time Lambda 146110000 2922200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04351e+03 1.19910e+04 2.21864e+01 6.00473e+01 -8.91487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42974e+04 -1.50515e+04 -1.23381e+05 3.09682e+04 -9.24126e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 9.38113e+01 2.02427e-04 DD step 146114999 load imb.: force 20.8% Step Time Lambda 146115000 2922300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77452e+03 1.17840e+04 2.13918e+01 6.14956e+01 -8.89789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40741e+04 -1.47722e+04 -1.23184e+05 3.06818e+04 -9.25020e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 8.98125e+00 1.94385e-04 DD step 146119999 load imb.: force 20.2% Step Time Lambda 146120000 2922400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20190e+03 1.19791e+04 2.01952e+01 6.46599e+01 -8.92061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39204e+04 -1.50749e+04 -1.22936e+05 3.07748e+04 -9.21607e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 5.31394e+00 1.99464e-04 DD step 146124999 load imb.: force 21.8% Step Time Lambda 146125000 2922500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94794e+03 1.19030e+04 2.55327e+01 4.84297e+01 -8.99624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36703e+04 -1.49636e+04 -1.23672e+05 3.09279e+04 -9.27436e+04 Temperature Pressure (bar) Constr. rmsd 3.02911e+02 3.63367e+01 1.95705e-04 DD step 146129999 load imb.: force 22.2% Step Time Lambda 146130000 2922600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12853e+03 1.19837e+04 2.29676e+01 9.78523e+01 -8.96210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40842e+04 -1.50563e+04 -1.23528e+05 3.11562e+04 -9.23721e+04 Temperature Pressure (bar) Constr. rmsd 3.05147e+02 6.60713e+01 1.98650e-04 DD step 146134999 load imb.: force 22.2% Step Time Lambda 146135000 2922700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97968e+03 1.20457e+04 1.92566e+01 6.57100e+01 -8.96392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45719e+04 -1.50587e+04 -1.24159e+05 3.03894e+04 -9.37700e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 2.34774e+01 1.94377e-04 DD step 146139999 load imb.: force 21.0% Step Time Lambda 146140000 2922800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87282e+03 1.17541e+04 1.08962e+01 7.08461e+01 -8.83559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39639e+04 -1.48990e+04 -1.22510e+05 3.05382e+04 -9.19720e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 4.41640e+01 2.01849e-04 DD step 146144999 load imb.: force 20.8% Step Time Lambda 146145000 2922900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05428e+03 1.18801e+04 1.27632e+01 5.67262e+01 -8.92982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42619e+04 -1.50464e+04 -1.23603e+05 3.08015e+04 -9.28012e+04 Temperature Pressure (bar) Constr. rmsd 3.01673e+02 1.11481e+02 1.93388e-04 DD step 146149999 load imb.: force 20.1% Step Time Lambda 146150000 2923000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09712e+03 1.16985e+04 1.84963e+01 6.52642e+01 -8.97146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34461e+04 -1.49534e+04 -1.23235e+05 3.04620e+04 -9.27728e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 1.25030e+01 1.93344e-04 DD step 146154999 load imb.: force 24.0% Step Time Lambda 146155000 2923100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71236e+03 1.21101e+04 2.55985e+01 6.68494e+01 -8.94534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.49754e+04 -1.23913e+05 3.04185e+04 -9.34946e+04 Temperature Pressure (bar) Constr. rmsd 2.97923e+02 7.12381e+00 1.87774e-04 DD step 146159999 load imb.: force 20.8% Step Time Lambda 146160000 2923200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21548e+03 1.18230e+04 2.09262e+01 5.13770e+01 -8.91640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34835e+04 -1.49172e+04 -1.22454e+05 3.05366e+04 -9.19174e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 1.98723e+00 2.04336e-04 DD step 146164999 load imb.: force 20.6% Step Time Lambda 146165000 2923300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97287e+03 1.18968e+04 3.43054e+01 6.88333e+01 -8.91658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43591e+04 -1.50684e+04 -1.23621e+05 3.07684e+04 -9.28521e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 -3.76015e+01 2.00622e-04 DD step 146169999 load imb.: force 22.7% Step Time Lambda 146170000 2923400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23170e+03 1.19054e+04 2.07121e+01 5.42198e+01 -8.97120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40131e+04 -1.50202e+04 -1.23533e+05 3.07378e+04 -9.27955e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 1.86768e+01 1.97996e-04 DD step 146174999 load imb.: force 19.1% Step Time Lambda 146175000 2923500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16473e+03 1.19211e+04 2.14272e+01 3.51362e+01 -8.94419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40697e+04 -1.50401e+04 -1.23409e+05 3.05942e+04 -9.28152e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 -3.86332e+01 2.05267e-04 DD step 146179999 load imb.: force 23.5% Step Time Lambda 146180000 2923600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16579e+03 1.21025e+04 1.93956e+01 5.61748e+01 -8.91990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41126e+04 -1.52485e+04 -1.23216e+05 3.02948e+04 -9.29214e+04 Temperature Pressure (bar) Constr. rmsd 2.96711e+02 -2.90251e+01 2.10319e-04 DD step 146184999 load imb.: force 23.6% Step Time Lambda 146185000 2923700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08345e+03 1.16700e+04 1.35243e+01 5.75193e+01 -8.91864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34124e+04 -1.47825e+04 -1.22557e+05 3.05792e+04 -9.19777e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 1.92794e+01 1.97050e-04 DD step 146189999 load imb.: force 22.3% Step Time Lambda 146190000 2923800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12636e+03 1.19830e+04 2.37534e+01 6.38812e+01 -8.98212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41100e+04 -1.50364e+04 -1.23771e+05 3.03813e+04 -9.33893e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 -1.04578e+01 2.03576e-04 DD step 146194999 load imb.: force 19.3% Step Time Lambda 146195000 2923900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25280e+03 1.18721e+04 2.95309e+01 4.00521e+01 -8.86356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36366e+04 -1.49844e+04 -1.22062e+05 3.06920e+04 -9.13702e+04 Temperature Pressure (bar) Constr. rmsd 3.00601e+02 -1.02218e+00 2.04606e-04 DD step 146199999 load imb.: force 24.8% Step Time Lambda 146200000 2924000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.17228e+04 2.50388e+01 5.97915e+01 -8.89744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39005e+04 -1.49851e+04 -1.23056e+05 3.06083e+04 -9.24476e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 6.92186e+01 1.95849e-04 DD step 146204999 load imb.: force 22.7% Step Time Lambda 146205000 2924100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04677e+03 1.19821e+04 2.01756e+01 5.77950e+01 -8.91019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42574e+04 -1.50751e+04 -1.23328e+05 3.02535e+04 -9.30741e+04 Temperature Pressure (bar) Constr. rmsd 2.96306e+02 1.08585e+02 2.08180e-04 DD step 146209999 load imb.: force 21.8% Step Time Lambda 146210000 2924200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07540e+03 1.18345e+04 1.52482e+01 7.08994e+01 -8.96086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40588e+04 -1.50181e+04 -1.23689e+05 3.06863e+04 -9.30030e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 3.52614e+01 1.99471e-04 DD step 146214999 load imb.: force 22.2% Step Time Lambda 146215000 2924300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17788e+03 1.18817e+04 4.05866e+01 5.50178e+01 -8.96544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33438e+04 -1.49940e+04 -1.22837e+05 3.05278e+04 -9.23092e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 -1.36128e+01 1.97237e-04 DD step 146219999 load imb.: force 20.5% Step Time Lambda 146220000 2924400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09926e+03 1.18732e+04 2.77531e+01 5.46600e+01 -8.99488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36595e+04 -1.49823e+04 -1.23536e+05 3.07987e+04 -9.27370e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -6.14043e+01 1.91187e-04 DD step 146224999 load imb.: force 18.7% Step Time Lambda 146225000 2924500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91549e+03 1.18918e+04 1.96596e+01 6.05907e+01 -8.90317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34418e+04 -1.49687e+04 -1.22555e+05 3.10071e+04 -9.15476e+04 Temperature Pressure (bar) Constr. rmsd 3.03686e+02 -4.39970e+01 2.06378e-04 DD step 146229999 load imb.: force 22.0% Step Time Lambda 146230000 2924600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06711e+03 1.20895e+04 1.57964e+01 7.57776e+01 -8.92519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37950e+04 -1.50311e+04 -1.22830e+05 3.04468e+04 -9.23830e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 -1.91972e+01 1.99216e-04 DD step 146234999 load imb.: force 23.2% Step Time Lambda 146235000 2924700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10939e+03 1.20104e+04 1.29461e+01 7.27989e+01 -8.97350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41572e+04 -1.52445e+04 -1.23931e+05 3.07431e+04 -9.31882e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 1.12915e+01 2.07641e-04 DD step 146239999 load imb.: force 19.8% Step Time Lambda 146240000 2924800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99409e+03 1.19407e+04 2.63426e+01 5.90054e+01 -8.89167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37169e+04 -1.50623e+04 -1.22676e+05 3.05967e+04 -9.20791e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 4.93927e+00 1.99709e-04 DD step 146244999 load imb.: force 20.9% Step Time Lambda 146245000 2924900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13381e+03 1.17728e+04 1.58840e+01 9.62961e+01 -8.87190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33956e+04 -1.49888e+04 -1.22085e+05 3.04813e+04 -9.16033e+04 Temperature Pressure (bar) Constr. rmsd 2.98537e+02 -2.23888e+01 2.18457e-04 DD step 146249999 load imb.: force 21.3% Step Time Lambda 146250000 2925000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16735e+03 1.19073e+04 2.08561e+01 7.35749e+01 -8.96972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39390e+04 -1.50440e+04 -1.23511e+05 3.12068e+04 -9.23044e+04 Temperature Pressure (bar) Constr. rmsd 3.05643e+02 6.87945e+01 1.98357e-04 DD step 146254999 load imb.: force 20.9% Step Time Lambda 146255000 2925100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13800e+03 1.20103e+04 2.32099e+01 6.29804e+01 -8.90664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45519e+04 -1.51472e+04 -1.23531e+05 3.03661e+04 -9.31649e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 -7.08221e+01 2.09961e-04 DD step 146259999 load imb.: force 22.0% Step Time Lambda 146260000 2925200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01103e+03 1.17963e+04 2.43039e+01 5.03403e+01 -8.96331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43158e+04 -1.50486e+04 -1.24116e+05 3.09525e+04 -9.31630e+04 Temperature Pressure (bar) Constr. rmsd 3.03152e+02 1.69865e+01 2.01036e-04 DD step 146264999 load imb.: force 23.7% Step Time Lambda 146265000 2925300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12100e+03 1.17197e+04 1.04419e+01 5.85693e+01 -8.93899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39522e+04 -1.49592e+04 -1.23392e+05 3.07310e+04 -9.26605e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 2.63680e+01 1.97918e-04 DD step 146269999 load imb.: force 20.3% Step Time Lambda 146270000 2925400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28926e+03 1.17786e+04 9.48403e+00 4.07672e+01 -8.92199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36666e+04 -1.49673e+04 -1.22736e+05 3.07562e+04 -9.19795e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 2.97432e+01 2.09797e-04 DD step 146274999 load imb.: force 24.8% Step Time Lambda 146275000 2925500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09553e+03 1.16706e+04 1.13721e+01 6.39895e+01 -8.92912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35250e+04 -1.49552e+04 -1.22930e+05 3.05989e+04 -9.23310e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 -7.41916e+01 1.88580e-04 DD step 146279999 load imb.: force 23.1% Step Time Lambda 146280000 2925600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17528e+03 1.19145e+04 1.12629e+01 6.16873e+01 -8.90761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36038e+04 -1.51208e+04 -1.22638e+05 3.09756e+04 -9.16624e+04 Temperature Pressure (bar) Constr. rmsd 3.03378e+02 -6.64093e+01 1.95028e-04 DD step 146284999 load imb.: force 19.3% Step Time Lambda 146285000 2925700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97845e+03 1.17952e+04 3.32987e+01 3.62942e+01 -8.95243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42701e+04 -1.50457e+04 -1.23997e+05 3.06819e+04 -9.33149e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 1.14504e+02 2.06873e-04 DD step 146289999 load imb.: force 22.0% Step Time Lambda 146290000 2925800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11757e+03 1.19149e+04 1.89140e+01 3.97888e+01 -8.95765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41497e+04 -1.50612e+04 -1.23696e+05 3.10211e+04 -9.26750e+04 Temperature Pressure (bar) Constr. rmsd 3.03824e+02 -8.87696e+00 2.05697e-04 DD step 146294999 load imb.: force 21.7% Step Time Lambda 146295000 2925900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06889e+03 1.21250e+04 2.92739e+01 5.69599e+01 -8.95804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39618e+04 -1.51034e+04 -1.23365e+05 3.01147e+04 -9.32507e+04 Temperature Pressure (bar) Constr. rmsd 2.94947e+02 -7.76775e+00 1.94341e-04 DD step 146299999 load imb.: force 22.2% Step Time Lambda 146300000 2926000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01345e+03 1.18638e+04 3.07272e+01 3.92771e+01 -8.88497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42250e+04 -1.52023e+04 -1.23330e+05 3.07043e+04 -9.26255e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 -1.01777e+02 2.07799e-04 DD step 146304999 load imb.: force 20.5% Step Time Lambda 146305000 2926100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15160e+03 1.18551e+04 9.63315e+00 5.87031e+01 -8.91181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37560e+04 -1.50985e+04 -1.22898e+05 3.03505e+04 -9.25471e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 -1.72907e+00 1.96371e-04 DD step 146309999 load imb.: force 23.3% Step Time Lambda 146310000 2926200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01260e+03 1.18776e+04 8.57078e+00 6.07790e+01 -8.90239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39813e+04 -1.50527e+04 -1.23098e+05 3.10923e+04 -9.20061e+04 Temperature Pressure (bar) Constr. rmsd 3.04521e+02 9.28462e+00 2.00457e-04 DD step 146314999 load imb.: force 18.6% Step Time Lambda 146315000 2926300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18469e+03 1.18505e+04 1.11101e+01 5.45137e+01 -8.94773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33007e+04 -1.49046e+04 -1.22582e+05 3.05855e+04 -9.19963e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 4.53613e+01 1.84970e-04 DD step 146319999 load imb.: force 24.1% Step Time Lambda 146320000 2926400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13096e+03 1.19662e+04 8.48733e+00 5.58056e+01 -8.91482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.50675e+04 -1.23534e+05 3.10589e+04 -9.24753e+04 Temperature Pressure (bar) Constr. rmsd 3.04194e+02 1.54088e+02 1.99129e-04 Writing checkpoint, step 146322025 at Sun Apr 5 11:50:39 2015 DD step 146324999 load imb.: force 21.3% Step Time Lambda 146325000 2926500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22516e+03 1.18521e+04 1.54490e+01 5.55704e+01 -8.90352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32519e+04 -1.50253e+04 -1.22164e+05 3.11418e+04 -9.10222e+04 Temperature Pressure (bar) Constr. rmsd 3.05006e+02 2.80760e+00 1.97876e-04 DD step 146329999 load imb.: force 20.8% Step Time Lambda 146330000 2926600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94180e+03 1.18578e+04 1.86031e+01 6.23876e+01 -8.91657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.49942e+04 -1.23484e+05 3.04399e+04 -9.30444e+04 Temperature Pressure (bar) Constr. rmsd 2.98131e+02 9.96946e+01 2.02911e-04 DD step 146334999 load imb.: force 21.6% Step Time Lambda 146335000 2926700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87109e+03 1.21204e+04 1.18775e+01 6.63236e+01 -8.90987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39578e+04 -1.50286e+04 -1.23015e+05 3.04923e+04 -9.25231e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -1.11322e+01 1.99313e-04 DD step 146339999 load imb.: force 22.8% Step Time Lambda 146340000 2926800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99198e+03 1.19213e+04 7.62099e+00 3.29686e+01 -8.95333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41006e+04 -1.50043e+04 -1.23684e+05 3.02686e+04 -9.34157e+04 Temperature Pressure (bar) Constr. rmsd 2.96454e+02 -7.40303e+01 2.02122e-04 DD step 146344999 load imb.: force 21.8% Step Time Lambda 146345000 2926900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91665e+03 1.16399e+04 2.09467e+01 3.85940e+01 -8.94417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33741e+04 -1.48564e+04 -1.23056e+05 3.05031e+04 -9.25530e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 -4.43679e+01 1.98444e-04 DD step 146349999 load imb.: force 24.6% Step Time Lambda 146350000 2927000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08180e+03 1.19600e+04 1.41425e+01 4.80751e+01 -8.91913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38039e+04 -1.48806e+04 -1.22772e+05 3.02345e+04 -9.25372e+04 Temperature Pressure (bar) Constr. rmsd 2.96120e+02 5.44952e+01 1.85593e-04 DD step 146354999 load imb.: force 21.3% Step Time Lambda 146355000 2927100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03646e+03 1.18578e+04 1.52833e+01 5.70539e+01 -8.92061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36960e+04 -1.49477e+04 -1.22883e+05 3.11330e+04 -9.17502e+04 Temperature Pressure (bar) Constr. rmsd 3.04920e+02 -2.45313e+01 2.10904e-04 DD step 146359999 load imb.: force 23.0% Step Time Lambda 146360000 2927200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01396e+03 1.18994e+04 2.65397e+01 7.55288e+01 -8.93188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.50301e+04 -1.23392e+05 3.07259e+04 -9.26661e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 -7.94977e+01 1.92075e-04 DD step 146364999 load imb.: force 19.8% Step Time Lambda 146365000 2927300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94000e+03 1.19051e+04 2.60041e+01 5.82074e+01 -8.95235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40280e+04 -1.49908e+04 -1.23613e+05 3.09707e+04 -9.26423e+04 Temperature Pressure (bar) Constr. rmsd 3.03331e+02 1.11607e+01 1.92760e-04 DD step 146369999 load imb.: force 24.7% Step Time Lambda 146370000 2927400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07625e+03 1.18617e+04 2.08031e+01 7.50962e+01 -8.96662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35495e+04 -1.50172e+04 -1.23199e+05 3.02509e+04 -9.29482e+04 Temperature Pressure (bar) Constr. rmsd 2.96280e+02 -4.58192e+01 1.86020e-04 DD step 146374999 load imb.: force 22.3% Step Time Lambda 146375000 2927500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04063e+03 1.18415e+04 1.18415e+01 7.84179e+01 -8.88587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43346e+04 -1.49574e+04 -1.23178e+05 3.05472e+04 -9.26310e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 1.08852e+02 2.02577e-04 DD step 146379999 load imb.: force 20.0% Step Time Lambda 146380000 2927600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03555e+03 1.18106e+04 1.47338e+01 6.36793e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.50638e+04 -1.23312e+05 3.06852e+04 -9.26271e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 -1.56038e+01 1.92912e-04 DD step 146384999 load imb.: force 21.0% Step Time Lambda 146385000 2927700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03736e+03 1.20600e+04 9.71771e+00 5.33366e+01 -8.92639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34726e+04 -1.50629e+04 -1.22639e+05 3.08277e+04 -9.18113e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 3.63573e+01 1.85978e-04 DD step 146389999 load imb.: force 20.3% Step Time Lambda 146390000 2927800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02204e+03 1.20333e+04 2.64601e+01 5.94682e+01 -8.94594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39609e+04 -1.49878e+04 -1.23267e+05 3.06082e+04 -9.26585e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 -3.72126e+01 2.03228e-04 DD step 146394999 load imb.: force 23.6% Step Time Lambda 146395000 2927900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08581e+03 1.18589e+04 8.31765e+00 5.66003e+01 -8.94084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40807e+04 -1.50593e+04 -1.23539e+05 3.04274e+04 -9.31113e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 -2.98205e+01 2.00490e-04 DD step 146399999 load imb.: force 27.3% Step Time Lambda 146400000 2928000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08029e+03 1.20237e+04 2.19025e+01 4.81601e+01 -8.90576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42256e+04 -1.50764e+04 -1.23186e+05 3.06782e+04 -9.25075e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 8.21778e+00 2.14628e-04 DD step 146404999 load imb.: force 20.9% Step Time Lambda 146405000 2928100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98877e+03 1.19188e+04 2.60352e+01 6.33993e+01 -8.92079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40678e+04 -1.49966e+04 -1.23275e+05 3.08448e+04 -9.24305e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 -3.65058e+01 2.00279e-04 DD step 146409999 load imb.: force 19.7% Step Time Lambda 146410000 2928200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01521e+03 1.21284e+04 1.02818e+01 4.86572e+01 -8.96013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43577e+04 -1.50344e+04 -1.23791e+05 3.07142e+04 -9.30767e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 -3.42980e+00 2.05355e-04 DD step 146414999 load imb.: force 21.6% Step Time Lambda 146415000 2928300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08252e+03 1.16971e+04 1.38027e+01 5.59576e+01 -8.96047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39612e+04 -1.49748e+04 -1.23691e+05 3.03074e+04 -9.33840e+04 Temperature Pressure (bar) Constr. rmsd 2.96834e+02 -5.10800e+01 1.87423e-04 DD step 146419999 load imb.: force 22.6% Step Time Lambda 146420000 2928400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11423e+03 1.18708e+04 1.68895e+01 4.87747e+01 -8.96806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40705e+04 -1.50548e+04 -1.23755e+05 3.06170e+04 -9.31382e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 3.11484e+01 1.85729e-04 DD step 146424999 load imb.: force 21.9% Step Time Lambda 146425000 2928500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85324e+03 1.18556e+04 2.16358e+01 4.99163e+01 -8.91870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39091e+04 -1.49135e+04 -1.23229e+05 3.06668e+04 -9.25624e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 -7.52858e+01 1.84444e-04 DD step 146429999 load imb.: force 21.4% Step Time Lambda 146430000 2928600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04603e+03 1.17832e+04 8.20612e+00 3.97866e+01 -8.92863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42422e+04 -1.50272e+04 -1.23678e+05 3.04541e+04 -9.32243e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 -1.34449e+01 2.01810e-04 DD step 146434999 load imb.: force 19.0% Step Time Lambda 146435000 2928700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07997e+03 1.18383e+04 2.23647e+01 6.64057e+01 -8.91493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.50054e+04 -1.23448e+05 3.02585e+04 -9.31896e+04 Temperature Pressure (bar) Constr. rmsd 2.96355e+02 1.14075e+02 1.97027e-04 DD step 146439999 load imb.: force 25.3% Step Time Lambda 146440000 2928800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09229e+03 1.18914e+04 9.80998e+00 8.46578e+01 -8.90695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41533e+04 -1.49947e+04 -1.23139e+05 3.06620e+04 -9.24773e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 -6.06404e+01 2.06681e-04 DD step 146444999 load imb.: force 20.8% Step Time Lambda 146445000 2928900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98185e+03 1.19443e+04 2.39937e+01 6.84861e+01 -8.97686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34599e+04 -1.50330e+04 -1.23243e+05 3.10233e+04 -9.22196e+04 Temperature Pressure (bar) Constr. rmsd 3.03846e+02 -1.03809e+01 2.04448e-04 DD step 146449999 load imb.: force 21.2% Step Time Lambda 146450000 2929000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30939e+03 1.19165e+04 1.15117e+01 4.28321e+01 -8.94256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37062e+04 -1.51563e+04 -1.23008e+05 3.02494e+04 -9.27585e+04 Temperature Pressure (bar) Constr. rmsd 2.96266e+02 -1.61106e+02 1.98712e-04 DD step 146454999 load imb.: force 20.4% Step Time Lambda 146455000 2929100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99812e+03 1.16728e+04 1.83780e+01 5.97589e+01 -8.94088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39062e+04 -1.49523e+04 -1.23518e+05 3.02294e+04 -9.32888e+04 Temperature Pressure (bar) Constr. rmsd 2.96070e+02 -5.34019e+01 1.85054e-04 DD step 146459999 load imb.: force 21.2% Step Time Lambda 146460000 2929200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04769e+03 1.16383e+04 2.42796e+01 8.15561e+01 -8.98073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42838e+04 -1.50296e+04 -1.24329e+05 3.10381e+04 -9.32908e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 1.19112e+02 1.94137e-04 DD step 146464999 load imb.: force 22.9% Step Time Lambda 146465000 2929300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97396e+03 1.19673e+04 1.59545e+01 5.14425e+01 -8.94731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41494e+04 -1.49634e+04 -1.23577e+05 3.06571e+04 -9.29201e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 3.66048e+01 1.90759e-04 DD step 146469999 load imb.: force 21.3% Step Time Lambda 146470000 2929400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11259e+03 1.18563e+04 1.35502e+01 5.96743e+01 -8.91831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38630e+04 -1.50216e+04 -1.23026e+05 3.12826e+04 -9.17429e+04 Temperature Pressure (bar) Constr. rmsd 3.06386e+02 4.32911e+01 2.10208e-04 DD step 146474999 load imb.: force 23.1% Step Time Lambda 146475000 2929500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95889e+03 1.17797e+04 2.60321e+01 4.45167e+01 -8.96711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35349e+04 -1.50457e+04 -1.23443e+05 3.01442e+04 -9.32983e+04 Temperature Pressure (bar) Constr. rmsd 2.95236e+02 2.06229e+01 1.99445e-04 DD step 146479999 load imb.: force 21.9% Step Time Lambda 146480000 2929600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13246e+03 1.18327e+04 1.98250e+01 5.24028e+01 -8.95398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41089e+04 -1.50490e+04 -1.23660e+05 3.06300e+04 -9.30303e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 -1.35914e+02 1.90041e-04 DD step 146484999 load imb.: force 24.6% Step Time Lambda 146485000 2929700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04743e+03 1.16878e+04 1.57665e+01 5.57506e+01 -8.90385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38009e+04 -1.51141e+04 -1.23147e+05 3.07564e+04 -9.23905e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -3.43790e+01 1.91057e-04 DD step 146489999 load imb.: force 21.8% Step Time Lambda 146490000 2929800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98802e+03 1.19397e+04 9.99226e+00 6.30038e+01 -8.93925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36808e+04 -1.50267e+04 -1.23099e+05 3.02377e+04 -9.28616e+04 Temperature Pressure (bar) Constr. rmsd 2.96151e+02 -2.33948e+01 1.96268e-04 DD step 146494999 load imb.: force 20.2% Step Time Lambda 146495000 2929900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07585e+03 1.20565e+04 1.81391e+01 4.85924e+01 -8.89866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43522e+04 -1.51564e+04 -1.23296e+05 3.03796e+04 -9.29164e+04 Temperature Pressure (bar) Constr. rmsd 2.97541e+02 6.81644e+01 2.07922e-04 DD step 146499999 load imb.: force 19.6% Step Time Lambda 146500000 2930000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93850e+03 1.18575e+04 1.87010e+01 5.15649e+01 -8.94603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31864e+04 -1.48979e+04 -1.22678e+05 3.06304e+04 -9.20479e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 7.24945e+01 2.12474e-04 DD step 146504999 load imb.: force 23.5% Step Time Lambda 146505000 2930100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24332e+03 1.19923e+04 1.57643e+01 5.65127e+01 -8.90480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37518e+04 -1.50878e+04 -1.22580e+05 3.08788e+04 -9.17010e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 -2.05927e+01 2.09094e-04 DD step 146509999 load imb.: force 22.6% Step Time Lambda 146510000 2930200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04879e+03 1.16707e+04 1.39010e+01 3.57255e+01 -8.90600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37519e+04 -1.48543e+04 -1.22897e+05 3.09757e+04 -9.19214e+04 Temperature Pressure (bar) Constr. rmsd 3.03379e+02 -2.12472e+01 2.06480e-04 DD step 146514999 load imb.: force 20.8% Step Time Lambda 146515000 2930300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07314e+03 1.17669e+04 1.67873e+01 6.37110e+01 -8.98370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36917e+04 -1.48787e+04 -1.23487e+05 3.07034e+04 -9.27834e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 -7.78144e+00 2.04071e-04 DD step 146519999 load imb.: force 24.3% Step Time Lambda 146520000 2930400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06226e+03 1.20770e+04 9.05721e+00 4.23222e+01 -8.95728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42371e+04 -1.51140e+04 -1.23733e+05 3.05049e+04 -9.32283e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 4.44705e+01 2.04863e-04 DD step 146524999 load imb.: force 22.7% Step Time Lambda 146525000 2930500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03720e+03 1.20739e+04 1.11114e+01 4.15793e+01 -8.95195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41981e+04 -1.50114e+04 -1.23565e+05 3.05573e+04 -9.30079e+04 Temperature Pressure (bar) Constr. rmsd 2.99282e+02 -3.45371e+01 1.97697e-04 DD step 146529999 load imb.: force 21.3% Step Time Lambda 146530000 2930600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04365e+03 1.16884e+04 1.77451e+01 6.30616e+01 -8.98400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38698e+04 -1.49787e+04 -1.23876e+05 3.03893e+04 -9.34864e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 1.28127e+01 1.87017e-04 DD step 146534999 load imb.: force 22.4% Step Time Lambda 146535000 2930700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84426e+03 1.19800e+04 1.46935e+01 6.10206e+01 -8.87328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39545e+04 -1.51061e+04 -1.22893e+05 3.03391e+04 -9.25543e+04 Temperature Pressure (bar) Constr. rmsd 2.97144e+02 4.07623e+01 1.96011e-04 DD step 146539999 load imb.: force 22.2% Step Time Lambda 146540000 2930800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08441e+03 1.19212e+04 1.41770e+01 5.47815e+01 -8.96453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44743e+04 -1.51732e+04 -1.24218e+05 3.05867e+04 -9.36315e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -8.84221e+01 2.00831e-04 DD step 146544999 load imb.: force 20.8% Step Time Lambda 146545000 2930900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15317e+03 1.19808e+04 1.31889e+01 5.09751e+01 -8.98095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44896e+04 -1.52352e+04 -1.24336e+05 3.08090e+04 -9.35272e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 -8.15040e+01 2.02942e-04 DD step 146549999 load imb.: force 21.2% Step Time Lambda 146550000 2931000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28636e+03 1.17134e+04 8.53255e+00 4.46219e+01 -8.93820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33957e+04 -1.50097e+04 -1.22735e+05 3.05600e+04 -9.21746e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 -2.92307e+01 1.87676e-04 DD step 146554999 load imb.: force 20.1% Step Time Lambda 146555000 2931100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83954e+03 1.18260e+04 1.03243e+01 4.67889e+01 -8.93646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35050e+04 -1.48911e+04 -1.23038e+05 3.09288e+04 -9.21092e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 -4.32817e+01 1.92831e-04 DD step 146559999 load imb.: force 22.0% Step Time Lambda 146560000 2931200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99386e+03 1.17890e+04 9.77249e+00 6.21567e+01 -8.92797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41008e+04 -1.49264e+04 -1.23452e+05 3.03979e+04 -9.30542e+04 Temperature Pressure (bar) Constr. rmsd 2.97721e+02 -1.15594e+01 2.02612e-04 DD step 146564999 load imb.: force 21.9% Step Time Lambda 146565000 2931300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11933e+03 1.20476e+04 8.77671e+00 5.65951e+01 -8.91663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51813e+04 -1.52754e+04 -1.24391e+05 3.06754e+04 -9.37154e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 4.17906e+01 1.91532e-04 DD step 146569999 load imb.: force 24.5% Step Time Lambda 146570000 2931400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09725e+03 1.20433e+04 1.20790e+01 4.85254e+01 -8.97591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38289e+04 -1.51514e+04 -1.23538e+05 3.08930e+04 -9.26453e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 4.50141e+01 1.97295e-04 DD step 146574999 load imb.: force 21.4% Step Time Lambda 146575000 2931500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16894e+03 1.17429e+04 7.01146e+00 5.85614e+01 -8.87390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39335e+04 -1.50947e+04 -1.22790e+05 3.10717e+04 -9.17181e+04 Temperature Pressure (bar) Constr. rmsd 3.04320e+02 -7.69907e+00 1.90326e-04 DD step 146579999 load imb.: force 22.1% Step Time Lambda 146580000 2931600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23398e+03 1.21051e+04 1.99731e+01 4.82950e+01 -8.95224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42727e+04 -1.52050e+04 -1.23593e+05 3.07588e+04 -9.28340e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -5.13674e+01 1.98283e-04 DD step 146584999 load imb.: force 19.0% Step Time Lambda 146585000 2931700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30859e+03 1.19932e+04 1.27307e+01 5.59540e+01 -8.93912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34842e+04 -1.50957e+04 -1.22601e+05 3.00872e+04 -9.25134e+04 Temperature Pressure (bar) Constr. rmsd 2.94678e+02 5.41624e+00 1.97063e-04 DD step 146589999 load imb.: force 22.2% Step Time Lambda 146590000 2931800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14524e+03 1.20365e+04 2.01592e+01 5.27595e+01 -8.88011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41104e+04 -1.50172e+04 -1.22674e+05 3.09527e+04 -9.17213e+04 Temperature Pressure (bar) Constr. rmsd 3.03154e+02 -3.00461e-01 2.12040e-04 DD step 146594999 load imb.: force 20.1% Step Time Lambda 146595000 2931900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91322e+03 1.20309e+04 1.56294e+01 4.36762e+01 -8.93305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40113e+04 -1.50004e+04 -1.23339e+05 3.07853e+04 -9.25535e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 6.77423e+01 1.98310e-04 DD step 146599999 load imb.: force 20.0% Step Time Lambda 146600000 2932000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20815e+03 1.19445e+04 1.36771e+01 4.54691e+01 -8.89813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41981e+04 -1.52255e+04 -1.23193e+05 3.03627e+04 -9.28304e+04 Temperature Pressure (bar) Constr. rmsd 2.97376e+02 2.97372e+01 1.83099e-04 DD step 146604999 load imb.: force 22.4% Step Time Lambda 146605000 2932100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80432e+03 1.18362e+04 2.42950e+01 5.85611e+01 -8.93553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39382e+04 -1.50718e+04 -1.23642e+05 3.08869e+04 -9.27549e+04 Temperature Pressure (bar) Constr. rmsd 3.02510e+02 2.19209e+01 1.98843e-04 DD step 146609999 load imb.: force 23.6% Step Time Lambda 146610000 2932200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98961e+03 1.18618e+04 9.30214e+00 6.18684e+01 -8.95608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35722e+04 -1.49509e+04 -1.23161e+05 3.08247e+04 -9.23367e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 3.79929e+01 2.13811e-04 DD step 146614999 load imb.: force 21.7% Step Time Lambda 146615000 2932300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99846e+03 1.18283e+04 2.52844e+01 7.66797e+01 -8.89843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42424e+04 -1.49353e+04 -1.23233e+05 3.04173e+04 -9.28162e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 -3.18440e+01 1.91181e-04 DD step 146619999 load imb.: force 23.1% Step Time Lambda 146620000 2932400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98611e+03 1.19758e+04 3.09554e+01 5.44546e+01 -8.91778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41633e+04 -1.48822e+04 -1.23176e+05 3.06732e+04 -9.25028e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 2.82183e+01 1.96618e-04 DD step 146624999 load imb.: force 20.6% Step Time Lambda 146625000 2932500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19706e+03 1.19510e+04 9.40555e+00 5.01077e+01 -8.91162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38774e+04 -1.51539e+04 -1.22940e+05 3.00423e+04 -9.28976e+04 Temperature Pressure (bar) Constr. rmsd 2.94238e+02 9.79606e+00 1.90279e-04 DD step 146629999 load imb.: force 19.8% Step Time Lambda 146630000 2932600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94701e+03 1.19839e+04 1.49370e+01 5.18175e+01 -8.91688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42848e+04 -1.49501e+04 -1.23406e+05 3.05908e+04 -9.28153e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 -1.75796e+01 1.94354e-04 DD step 146634999 load imb.: force 20.9% Step Time Lambda 146635000 2932700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07196e+03 1.17245e+04 1.12147e+01 4.42013e+01 -8.95127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36702e+04 -1.49058e+04 -1.23237e+05 3.08250e+04 -9.24119e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 1.18216e+02 1.88402e-04 DD step 146639999 load imb.: force 22.0% Step Time Lambda 146640000 2932800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24093e+03 1.18732e+04 1.05540e+01 4.74171e+01 -8.97586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45141e+04 -1.51603e+04 -1.24261e+05 3.03057e+04 -9.39552e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 8.14754e+01 2.00783e-04 DD step 146644999 load imb.: force 25.5% Step Time Lambda 146645000 2932900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99169e+03 1.19345e+04 1.44934e+01 5.68531e+01 -8.93350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44597e+04 -1.51167e+04 -1.23914e+05 3.07666e+04 -9.31473e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 -8.01439e+00 1.94202e-04 DD step 146649999 load imb.: force 22.5% Step Time Lambda 146650000 2933000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09414e+03 1.18381e+04 1.24863e+01 5.51747e+01 -8.93205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37257e+04 -1.51082e+04 -1.23155e+05 3.03079e+04 -9.28467e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 -3.02184e+01 1.85536e-04 DD step 146654999 load imb.: force 22.6% Step Time Lambda 146655000 2933100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24701e+03 1.17363e+04 9.16816e+00 3.55207e+01 -8.92817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39756e+04 -1.50081e+04 -1.23237e+05 3.06309e+04 -9.26066e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 6.50761e+01 2.09968e-04 DD step 146659999 load imb.: force 21.4% Step Time Lambda 146660000 2933200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93077e+03 1.19784e+04 5.87965e+00 6.66401e+01 -8.93796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41299e+04 -1.50860e+04 -1.23614e+05 3.02059e+04 -9.34078e+04 Temperature Pressure (bar) Constr. rmsd 2.95840e+02 8.46587e+01 2.04572e-04 DD step 146664999 load imb.: force 23.7% Step Time Lambda 146665000 2933300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09309e+03 1.19894e+04 1.64116e+01 5.80517e+01 -8.92453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42450e+04 -1.49698e+04 -1.23303e+05 3.05914e+04 -9.27118e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 5.95938e+01 1.97875e-04 DD step 146669999 load imb.: force 21.8% Step Time Lambda 146670000 2933400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10792e+03 1.19973e+04 1.26970e+01 5.91116e+01 -8.91138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44297e+04 -1.50424e+04 -1.23409e+05 3.05271e+04 -9.28817e+04 Temperature Pressure (bar) Constr. rmsd 2.98986e+02 7.24978e+01 1.96363e-04 DD step 146674999 load imb.: force 21.8% Step Time Lambda 146675000 2933500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04078e+03 1.18367e+04 3.55191e+01 7.16536e+01 -8.90784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35890e+04 -1.50417e+04 -1.22724e+05 3.02614e+04 -9.24631e+04 Temperature Pressure (bar) Constr. rmsd 2.96383e+02 -8.82609e+01 1.90828e-04 DD step 146679999 load imb.: force 22.5% Step Time Lambda 146680000 2933600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10232e+03 1.19072e+04 2.49972e+01 7.17315e+01 -8.96478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38575e+04 -1.49414e+04 -1.23340e+05 3.09152e+04 -9.24252e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 -2.47128e+01 1.92361e-04 DD step 146684999 load imb.: force 24.4% Step Time Lambda 146685000 2933700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12600e+03 1.20770e+04 1.76427e+01 4.47402e+01 -8.90313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43260e+04 -1.51671e+04 -1.23259e+05 3.07333e+04 -9.25258e+04 Temperature Pressure (bar) Constr. rmsd 3.01005e+02 -3.91909e+01 1.92024e-04 DD step 146689999 load imb.: force 24.2% Step Time Lambda 146690000 2933800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08121e+03 1.18341e+04 5.84182e+00 8.32234e+01 -8.93086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41627e+04 -1.51199e+04 -1.23587e+05 3.03761e+04 -9.32108e+04 Temperature Pressure (bar) Constr. rmsd 2.97507e+02 6.25428e+01 1.89196e-04 DD step 146694999 load imb.: force 20.9% Step Time Lambda 146695000 2933900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90902e+03 1.16331e+04 1.14393e+01 5.50134e+01 -8.92346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40337e+04 -1.47819e+04 -1.23442e+05 3.02596e+04 -9.31821e+04 Temperature Pressure (bar) Constr. rmsd 2.96365e+02 2.24899e+01 1.85899e-04 DD step 146699999 load imb.: force 18.3% Step Time Lambda 146700000 2934000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36289e+03 1.19372e+04 1.38164e+01 6.35374e+01 -8.89725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38229e+04 -1.50401e+04 -1.22458e+05 3.08315e+04 -9.16266e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 2.72544e+01 1.90254e-04 DD step 146704999 load imb.: force 20.5% Step Time Lambda 146705000 2934100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18256e+03 1.21411e+04 1.43288e+01 3.96841e+01 -8.90795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41962e+04 -1.51387e+04 -1.23037e+05 3.05799e+04 -9.24568e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 -4.54221e+00 1.87801e-04 DD step 146709999 load imb.: force 22.4% Step Time Lambda 146710000 2934200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05726e+03 1.18650e+04 1.97842e+01 5.35712e+01 -8.95741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38234e+04 -1.50042e+04 -1.23406e+05 3.08776e+04 -9.25285e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 3.87246e+01 2.02844e-04 DD step 146714999 load imb.: force 19.3% Step Time Lambda 146715000 2934300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01968e+03 1.19081e+04 2.58321e+01 5.46236e+01 -8.88095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39682e+04 -1.50159e+04 -1.22785e+05 3.00383e+04 -9.27472e+04 Temperature Pressure (bar) Constr. rmsd 2.94198e+02 1.06449e+00 1.88942e-04 DD step 146719999 load imb.: force 20.9% Step Time Lambda 146720000 2934400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14341e+03 1.18973e+04 2.56962e+01 8.49466e+01 -8.97640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42102e+04 -1.50432e+04 -1.23866e+05 3.07026e+04 -9.31634e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 4.50743e+01 1.91433e-04 DD step 146724999 load imb.: force 25.1% Step Time Lambda 146725000 2934500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01918e+03 1.16925e+04 3.64033e+01 6.31753e+01 -8.97944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35386e+04 -1.48682e+04 -1.23390e+05 3.05387e+04 -9.28512e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 3.20187e+01 1.96914e-04 DD step 146729999 load imb.: force 20.0% Step Time Lambda 146730000 2934600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00079e+03 1.20103e+04 1.13784e+01 8.39771e+01 -8.95257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41082e+04 -1.50866e+04 -1.23614e+05 3.07307e+04 -9.28833e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -2.76906e+01 1.99509e-04 DD step 146734999 load imb.: force 21.5% Step Time Lambda 146735000 2934700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03906e+03 1.18827e+04 2.25021e+01 6.85542e+01 -8.92917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36149e+04 -1.48710e+04 -1.22765e+05 3.03656e+04 -9.23992e+04 Temperature Pressure (bar) Constr. rmsd 2.97404e+02 6.05694e+01 1.90122e-04 DD step 146739999 load imb.: force 23.1% Step Time Lambda 146740000 2934800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12625e+03 1.20609e+04 2.66865e+01 6.06008e+01 -8.92230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40978e+04 -1.52339e+04 -1.23280e+05 3.03765e+04 -9.29037e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 3.71674e+01 1.98596e-04 DD step 146744999 load imb.: force 20.0% Step Time Lambda 146745000 2934900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08552e+03 1.18418e+04 5.47495e+00 4.82183e+01 -8.96744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35493e+04 -1.50105e+04 -1.23253e+05 3.08590e+04 -9.23941e+04 Temperature Pressure (bar) Constr. rmsd 3.02236e+02 -6.43971e+01 2.08637e-04 DD step 146749999 load imb.: force 20.8% Step Time Lambda 146750000 2935000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99611e+03 1.18841e+04 2.79320e+01 7.50596e+01 -8.98293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37294e+04 -1.50200e+04 -1.23596e+05 3.03287e+04 -9.32668e+04 Temperature Pressure (bar) Constr. rmsd 2.97042e+02 -6.13374e+00 2.05160e-04 DD step 146754999 load imb.: force 19.8% Step Time Lambda 146755000 2935100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94479e+03 1.18426e+04 1.47201e+01 5.57609e+01 -8.96225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32183e+04 -1.49251e+04 -1.22908e+05 3.03562e+04 -9.25518e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 7.50821e+01 1.96082e-04 DD step 146759999 load imb.: force 21.6% Step Time Lambda 146760000 2935200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00587e+03 1.18671e+04 2.13443e+01 5.60976e+01 -8.91937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35077e+04 -1.49791e+04 -1.22730e+05 3.01616e+04 -9.25685e+04 Temperature Pressure (bar) Constr. rmsd 2.95406e+02 -2.42133e+01 1.93440e-04 DD step 146764999 load imb.: force 22.7% Step Time Lambda 146765000 2935300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14917e+03 1.17345e+04 1.38188e+01 6.38386e+01 -8.90856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36619e+04 -1.50230e+04 -1.22809e+05 3.03177e+04 -9.24915e+04 Temperature Pressure (bar) Constr. rmsd 2.96935e+02 -2.03640e+01 2.01372e-04 DD step 146769999 load imb.: force 20.2% Step Time Lambda 146770000 2935400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11592e+03 1.18581e+04 3.09570e+01 7.56800e+01 -8.97090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43110e+04 -1.50745e+04 -1.24014e+05 3.07946e+04 -9.32193e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 1.08343e+02 2.03939e-04 DD step 146774999 load imb.: force 21.9% Step Time Lambda 146775000 2935500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95084e+03 1.18443e+04 2.71541e+01 8.13216e+01 -8.92136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30994e+04 -1.49569e+04 -1.22366e+05 3.04459e+04 -9.19205e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 -9.20911e+01 1.85025e-04 DD step 146779999 load imb.: force 18.7% Step Time Lambda 146780000 2935600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12076e+03 1.19446e+04 2.42044e+01 7.05403e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36825e+04 -1.50259e+04 -1.22788e+05 3.10963e+04 -9.16916e+04 Temperature Pressure (bar) Constr. rmsd 3.04560e+02 8.71192e+01 1.92964e-04 Writing checkpoint, step 146780445 at Sun Apr 5 12:05:39 2015 DD step 146784999 load imb.: force 21.7% Step Time Lambda 146785000 2935700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02461e+03 1.19320e+04 2.90003e+01 6.55070e+01 -8.92449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38756e+04 -1.49862e+04 -1.23056e+05 3.07811e+04 -9.22745e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 7.91504e+01 1.96708e-04 DD step 146789999 load imb.: force 20.8% Step Time Lambda 146790000 2935800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.16672e+04 2.15967e+01 7.18080e+01 -8.92184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31534e+04 -1.47846e+04 -1.22299e+05 3.06943e+04 -9.16043e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 -1.05247e+01 1.91872e-04 DD step 146794999 load imb.: force 21.0% Step Time Lambda 146795000 2935900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24666e+03 1.19260e+04 1.57339e+01 7.86488e+01 -8.92575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.51164e+04 -1.23060e+05 3.11604e+04 -9.19000e+04 Temperature Pressure (bar) Constr. rmsd 3.05189e+02 -3.49558e+01 1.85211e-04 DD step 146799999 load imb.: force 21.5% Step Time Lambda 146800000 2936000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99932e+03 1.18253e+04 1.54444e+01 5.31963e+01 -8.90396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39373e+04 -1.48950e+04 -1.22979e+05 3.04541e+04 -9.25246e+04 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 1.28717e+02 1.83831e-04 DD step 146804999 load imb.: force 19.2% Step Time Lambda 146805000 2936100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04320e+03 1.18492e+04 2.27738e+01 5.08259e+01 -8.93228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37317e+04 -1.50600e+04 -1.23148e+05 3.10333e+04 -9.21152e+04 Temperature Pressure (bar) Constr. rmsd 3.03944e+02 -5.30749e+01 2.01432e-04 DD step 146809999 load imb.: force 18.1% Step Time Lambda 146810000 2936200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09084e+03 1.18861e+04 2.17456e+01 3.72177e+01 -8.92814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38654e+04 -1.51803e+04 -1.23291e+05 3.06261e+04 -9.26651e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 8.08081e+01 1.97451e-04 DD step 146814999 load imb.: force 21.6% Step Time Lambda 146815000 2936300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13938e+03 1.19631e+04 8.24078e+00 3.38522e+01 -8.96841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42292e+04 -1.51098e+04 -1.23879e+05 3.07888e+04 -9.30898e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -1.69984e+00 2.10862e-04 DD step 146819999 load imb.: force 21.0% Step Time Lambda 146820000 2936400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99709e+03 1.17973e+04 3.07907e+01 5.40867e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35503e+04 -1.48750e+04 -1.22747e+05 3.12042e+04 -9.15430e+04 Temperature Pressure (bar) Constr. rmsd 3.05617e+02 -6.66192e+01 1.88481e-04 DD step 146824999 load imb.: force 23.6% Step Time Lambda 146825000 2936500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94774e+03 1.20145e+04 1.71250e+01 6.45569e+01 -8.95158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37032e+04 -1.49479e+04 -1.23123e+05 3.06661e+04 -9.24569e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 1.00726e+01 1.91303e-04 DD step 146829999 load imb.: force 21.7% Step Time Lambda 146830000 2936600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08089e+03 1.20713e+04 2.81620e+01 7.47169e+01 -8.91359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40402e+04 -1.50611e+04 -1.22982e+05 3.11378e+04 -9.18443e+04 Temperature Pressure (bar) Constr. rmsd 3.04967e+02 -1.70396e+01 2.07173e-04 DD step 146834999 load imb.: force 20.6% Step Time Lambda 146835000 2936700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02917e+03 1.19284e+04 2.45421e+01 4.56632e+01 -8.96784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39557e+04 -1.50943e+04 -1.23701e+05 3.03862e+04 -9.33144e+04 Temperature Pressure (bar) Constr. rmsd 2.97605e+02 -2.10898e+01 1.94062e-04 DD step 146839999 load imb.: force 22.9% Step Time Lambda 146840000 2936800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96174e+03 1.20900e+04 1.58416e+01 6.16880e+01 -8.92459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42293e+04 -1.50204e+04 -1.23366e+05 3.03545e+04 -9.30118e+04 Temperature Pressure (bar) Constr. rmsd 2.97295e+02 8.74491e+01 2.13169e-04 DD step 146844999 load imb.: force 21.4% Step Time Lambda 146845000 2936900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21039e+03 1.19336e+04 2.12084e+01 6.75563e+01 -8.93325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36162e+04 -1.49786e+04 -1.22695e+05 3.09556e+04 -9.17389e+04 Temperature Pressure (bar) Constr. rmsd 3.03182e+02 7.29593e+01 1.88240e-04 DD step 146849999 load imb.: force 23.5% Step Time Lambda 146850000 2937000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06782e+03 1.20926e+04 1.49727e+01 4.81100e+01 -8.89576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43311e+04 -1.50723e+04 -1.23137e+05 3.02832e+04 -9.28542e+04 Temperature Pressure (bar) Constr. rmsd 2.96597e+02 1.91496e+01 1.95047e-04 DD step 146854999 load imb.: force 20.8% Step Time Lambda 146855000 2937100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03008e+03 1.18042e+04 2.17014e+01 6.98030e+01 -8.91409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40319e+04 -1.51120e+04 -1.23359e+05 3.01645e+04 -9.31946e+04 Temperature Pressure (bar) Constr. rmsd 2.95434e+02 3.14257e+01 1.95082e-04 DD step 146859999 load imb.: force 21.5% Step Time Lambda 146860000 2937200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00967e+03 1.19381e+04 1.08896e+01 8.53931e+01 -8.99269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43549e+04 -1.51730e+04 -1.24411e+05 3.05392e+04 -9.38715e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -6.73033e+01 1.84387e-04 DD step 146864999 load imb.: force 21.7% Step Time Lambda 146865000 2937300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14990e+03 1.16981e+04 2.63487e+01 7.48269e+01 -8.89672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41895e+04 -1.50069e+04 -1.23214e+05 3.06910e+04 -9.25235e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 1.13762e+02 1.93249e-04 DD step 146869999 load imb.: force 22.7% Step Time Lambda 146870000 2937400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14142e+03 1.22921e+04 1.67954e+01 6.38394e+01 -8.92446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47727e+04 -1.50711e+04 -1.23574e+05 3.03232e+04 -9.32511e+04 Temperature Pressure (bar) Constr. rmsd 2.96988e+02 -4.91600e+01 1.94414e-04 DD step 146874999 load imb.: force 22.3% Step Time Lambda 146875000 2937500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25487e+03 1.20983e+04 2.59267e+01 5.36699e+01 -8.94756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48055e+04 -1.51959e+04 -1.24044e+05 3.04751e+04 -9.35690e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 4.58089e+01 1.86686e-04 DD step 146879999 load imb.: force 26.3% Step Time Lambda 146880000 2937600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05521e+03 1.17796e+04 1.51664e+01 6.85448e+01 -8.92983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36867e+04 -1.49819e+04 -1.23048e+05 3.08313e+04 -9.22170e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 6.52480e+01 1.87142e-04 DD step 146884999 load imb.: force 22.6% Step Time Lambda 146885000 2937700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10652e+03 1.18083e+04 1.46136e+01 4.70489e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39012e+04 -1.48665e+04 -1.23180e+05 3.05808e+04 -9.25993e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 1.02125e+02 2.00980e-04 DD step 146889999 load imb.: force 22.2% Step Time Lambda 146890000 2937800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09702e+03 1.18868e+04 1.69023e+01 4.85462e+01 -8.92087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41947e+04 -1.49997e+04 -1.23354e+05 3.02905e+04 -9.30634e+04 Temperature Pressure (bar) Constr. rmsd 2.96668e+02 1.00883e+02 1.88743e-04 DD step 146894999 load imb.: force 20.8% Step Time Lambda 146895000 2937900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23828e+03 1.21593e+04 1.73761e+01 5.87608e+01 -8.91776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44060e+04 -1.52182e+04 -1.23328e+05 3.05244e+04 -9.28037e+04 Temperature Pressure (bar) Constr. rmsd 2.98960e+02 -1.98641e+01 1.89516e-04 DD step 146899999 load imb.: force 21.7% Step Time Lambda 146900000 2938000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08871e+03 1.19266e+04 1.63574e+01 4.71191e+01 -8.87450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42784e+04 -1.50774e+04 -1.23022e+05 3.08962e+04 -9.21258e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 -3.12215e+01 2.06830e-04 DD step 146904999 load imb.: force 24.6% Step Time Lambda 146905000 2938100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81501e+03 1.19491e+04 1.44201e+01 7.16742e+01 -8.92379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.49311e+04 -1.23204e+05 3.10328e+04 -9.21711e+04 Temperature Pressure (bar) Constr. rmsd 3.03938e+02 -1.46845e+02 2.00056e-04 DD step 146909999 load imb.: force 21.6% Step Time Lambda 146910000 2938200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15279e+03 1.17322e+04 2.59455e+01 8.15966e+01 -8.96180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37426e+04 -1.50483e+04 -1.23416e+05 3.06788e+04 -9.27376e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 -3.28368e+01 1.97639e-04 DD step 146914999 load imb.: force 20.8% Step Time Lambda 146915000 2938300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16544e+03 1.18967e+04 2.00018e+01 4.49875e+01 -8.97050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32873e+04 -1.49273e+04 -1.22792e+05 3.05494e+04 -9.22430e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 -6.32585e+01 1.97729e-04 DD step 146919999 load imb.: force 21.4% Step Time Lambda 146920000 2938400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04712e+03 1.21631e+04 1.02348e+01 6.81439e+01 -8.91132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43522e+04 -1.50673e+04 -1.23244e+05 3.08428e+04 -9.24014e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 4.15288e+01 1.99158e-04 DD step 146924999 load imb.: force 25.5% Step Time Lambda 146925000 2938500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01805e+03 1.18080e+04 1.72872e+01 7.57543e+01 -8.92902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38518e+04 -1.50495e+04 -1.23272e+05 3.09227e+04 -9.23498e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 4.83302e+00 1.85768e-04 DD step 146929999 load imb.: force 21.9% Step Time Lambda 146930000 2938600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99661e+03 1.18709e+04 2.07659e+01 6.02404e+01 -8.92553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34626e+04 -1.49124e+04 -1.22682e+05 3.05547e+04 -9.21272e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 -7.47677e+00 2.01520e-04 DD step 146934999 load imb.: force 21.4% Step Time Lambda 146935000 2938700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96726e+03 1.18272e+04 3.84210e+01 6.41977e+01 -8.93537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34410e+04 -1.49485e+04 -1.22846e+05 3.04755e+04 -9.23707e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 -1.25016e+02 1.89536e-04 DD step 146939999 load imb.: force 21.3% Step Time Lambda 146940000 2938800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04353e+03 1.18374e+04 2.32860e+01 6.35294e+01 -8.89367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30409e+04 -1.50800e+04 -1.22090e+05 3.07986e+04 -9.12913e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 -5.53298e+01 1.92147e-04 DD step 146944999 load imb.: force 21.5% Step Time Lambda 146945000 2938900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09693e+03 1.17647e+04 1.73956e+01 4.56389e+01 -8.94404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35930e+04 -1.49522e+04 -1.23061e+05 3.06785e+04 -9.23824e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 5.10628e+01 2.00483e-04 DD step 146949999 load imb.: force 24.6% Step Time Lambda 146950000 2939000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99496e+03 1.18874e+04 1.85646e+01 9.28098e+01 -8.94750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38656e+04 -1.51025e+04 -1.23449e+05 3.07601e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 -5.62679e+01 1.94512e-04 DD step 146954999 load imb.: force 21.5% Step Time Lambda 146955000 2939100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08147e+03 1.18725e+04 2.02204e+01 6.87551e+01 -8.96281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42401e+04 -1.51856e+04 -1.24011e+05 3.08938e+04 -9.31171e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -1.52965e+00 1.91516e-04 DD step 146959999 load imb.: force 22.9% Step Time Lambda 146960000 2939200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12869e+03 1.18221e+04 2.20292e+01 4.84886e+01 -8.92638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32115e+04 -1.49998e+04 -1.22454e+05 3.05504e+04 -9.19035e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 2.83896e+01 1.92071e-04 DD step 146964999 load imb.: force 23.7% Step Time Lambda 146965000 2939300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11104e+03 1.19243e+04 3.38535e+01 5.65130e+01 -8.89353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42347e+04 -1.50128e+04 -1.23057e+05 3.08362e+04 -9.22209e+04 Temperature Pressure (bar) Constr. rmsd 3.02013e+02 7.58760e+01 1.96599e-04 DD step 146969999 load imb.: force 23.1% Step Time Lambda 146970000 2939400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08213e+03 1.20099e+04 3.35981e+01 6.61744e+01 -8.89281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37677e+04 -1.50844e+04 -1.22588e+05 3.03104e+04 -9.22780e+04 Temperature Pressure (bar) Constr. rmsd 2.96863e+02 -4.21104e+01 1.96981e-04 DD step 146974999 load imb.: force 20.6% Step Time Lambda 146975000 2939500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03808e+03 1.18967e+04 2.64214e+01 3.81759e+01 -8.94222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39162e+04 -1.49871e+04 -1.23326e+05 3.06730e+04 -9.26532e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -5.09248e+01 1.98875e-04 DD step 146979999 load imb.: force 19.8% Step Time Lambda 146980000 2939600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16999e+03 1.18240e+04 2.02621e+01 4.96468e+01 -8.97063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35097e+04 -1.50490e+04 -1.23201e+05 3.15530e+04 -9.16480e+04 Temperature Pressure (bar) Constr. rmsd 3.09034e+02 -2.26344e+01 1.91536e-04 DD step 146984999 load imb.: force 21.2% Step Time Lambda 146985000 2939700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09939e+03 1.19028e+04 1.64436e+01 7.65395e+01 -8.89853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42810e+04 -1.50432e+04 -1.23214e+05 3.06766e+04 -9.25377e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 3.81933e+00 1.99089e-04 DD step 146989999 load imb.: force 19.7% Step Time Lambda 146990000 2939800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93335e+03 1.18513e+04 2.86146e+01 5.36392e+01 -8.93347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.50514e+04 -1.23524e+05 3.03156e+04 -9.32086e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 -8.02932e+01 2.01773e-04 DD step 146994999 load imb.: force 24.5% Step Time Lambda 146995000 2939900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14402e+03 1.18959e+04 2.62407e+01 4.88204e+01 -8.90552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38888e+04 -1.51535e+04 -1.22983e+05 3.01845e+04 -9.27980e+04 Temperature Pressure (bar) Constr. rmsd 2.95630e+02 -5.32389e+01 2.04811e-04 DD step 146999999 load imb.: force 20.1% Step Time Lambda 147000000 2940000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17484e+03 1.20684e+04 2.62210e+01 5.21974e+01 -8.96272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36735e+04 -1.51705e+04 -1.23150e+05 3.06192e+04 -9.25303e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -6.39564e+01 1.98185e-04 DD step 147004999 load imb.: force 20.9% Step Time Lambda 147005000 2940100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15475e+03 1.18643e+04 2.15216e+01 6.41556e+01 -8.95986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43459e+04 -1.50998e+04 -1.23940e+05 3.06222e+04 -9.33174e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 2.81617e+01 1.98779e-04 DD step 147009999 load imb.: force 20.9% Step Time Lambda 147010000 2940200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13346e+03 1.17608e+04 2.10220e+01 6.44474e+01 -8.92836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37703e+04 -1.50465e+04 -1.23121e+05 3.09473e+04 -9.21734e+04 Temperature Pressure (bar) Constr. rmsd 3.03101e+02 -7.11744e+00 1.99156e-04 DD step 147014999 load imb.: force 21.6% Step Time Lambda 147015000 2940300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05685e+03 1.19361e+04 2.91267e+01 6.66432e+01 -8.88134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42163e+04 -1.50728e+04 -1.23014e+05 3.07327e+04 -9.22810e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 6.44352e+01 2.02701e-04 DD step 147019999 load imb.: force 22.1% Step Time Lambda 147020000 2940400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10689e+03 1.19602e+04 2.06952e+01 5.91570e+01 -9.00848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43682e+04 -1.51435e+04 -1.24449e+05 3.00220e+04 -9.44275e+04 Temperature Pressure (bar) Constr. rmsd 2.94039e+02 1.24783e+01 1.89751e-04 DD step 147024999 load imb.: force 21.9% Step Time Lambda 147025000 2940500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77398e+03 1.17747e+04 2.22072e+01 7.06298e+01 -8.85671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41234e+04 -1.49733e+04 -1.23022e+05 3.08460e+04 -9.21763e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 -1.67579e+00 1.97094e-04 DD step 147029999 load imb.: force 20.6% Step Time Lambda 147030000 2940600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25483e+03 1.17792e+04 1.56996e+01 4.65154e+01 -8.92665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40173e+04 -1.49397e+04 -1.23127e+05 3.07644e+04 -9.23629e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 6.86164e+01 1.97587e-04 DD step 147034999 load imb.: force 24.9% Step Time Lambda 147035000 2940700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99614e+03 1.18338e+04 1.88408e+01 5.06208e+01 -8.96392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38247e+04 -1.49999e+04 -1.23564e+05 3.06176e+04 -9.29468e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -3.16117e+01 1.86857e-04 DD step 147039999 load imb.: force 21.3% Step Time Lambda 147040000 2940800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03878e+03 1.17064e+04 2.10214e+01 6.18080e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38164e+04 -1.48939e+04 -1.23234e+05 3.09468e+04 -9.22868e+04 Temperature Pressure (bar) Constr. rmsd 3.03096e+02 1.12921e+02 1.92187e-04 DD step 147044999 load imb.: force 19.4% Step Time Lambda 147045000 2940900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03840e+03 1.17374e+04 2.50454e+01 7.97801e+01 -8.95351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36525e+04 -1.49553e+04 -1.23262e+05 3.03473e+04 -9.29150e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 -2.34448e+01 1.92035e-04 DD step 147049999 load imb.: force 22.5% Step Time Lambda 147050000 2941000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91690e+03 1.18345e+04 9.92193e+00 5.63144e+01 -9.01360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38355e+04 -1.49826e+04 -1.24137e+05 3.05108e+04 -9.36258e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 2.18239e+01 1.92383e-04 DD step 147054999 load imb.: force 20.0% Step Time Lambda 147055000 2941100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20807e+03 1.20620e+04 1.43663e+01 4.48480e+01 -8.99638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38531e+04 -1.50584e+04 -1.23546e+05 3.07091e+04 -9.28370e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 -8.49366e+01 1.99239e-04 DD step 147059999 load imb.: force 19.6% Step Time Lambda 147060000 2941200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18399e+03 1.15868e+04 2.37993e+01 6.38328e+01 -8.91193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37953e+04 -1.50075e+04 -1.23064e+05 3.04879e+04 -9.25758e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 4.70667e+01 2.00323e-04 DD step 147064999 load imb.: force 22.0% Step Time Lambda 147065000 2941300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89401e+03 1.18664e+04 3.30705e+01 4.31901e+01 -8.91805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45045e+04 -1.50287e+04 -1.23877e+05 3.08941e+04 -9.29829e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 1.03105e+02 1.96706e-04 DD step 147069999 load imb.: force 21.4% Step Time Lambda 147070000 2941400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05732e+03 1.17720e+04 2.82985e+01 4.36943e+01 -8.98198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33814e+04 -1.50795e+04 -1.23379e+05 3.08801e+04 -9.24992e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 -9.05825e+01 1.93170e-04 DD step 147074999 load imb.: force 22.1% Step Time Lambda 147075000 2941500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25115e+03 1.19744e+04 1.72091e+01 5.44382e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36796e+04 -1.51334e+04 -1.22881e+05 3.01666e+04 -9.27147e+04 Temperature Pressure (bar) Constr. rmsd 2.95455e+02 -2.76578e+01 1.84313e-04 DD step 147079999 load imb.: force 20.8% Step Time Lambda 147080000 2941600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97713e+03 1.19972e+04 1.34405e+01 6.09926e+01 -8.95815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33738e+04 -1.49835e+04 -1.22890e+05 3.03503e+04 -9.25396e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 -1.03699e+02 1.96841e-04 DD step 147084999 load imb.: force 24.6% Step Time Lambda 147085000 2941700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06372e+03 1.18856e+04 9.96802e+00 5.86976e+01 -8.93977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42933e+04 -1.48405e+04 -1.23514e+05 3.04276e+04 -9.30860e+04 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 6.95815e+01 2.06609e-04 DD step 147089999 load imb.: force 21.9% Step Time Lambda 147090000 2941800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23440e+03 1.21569e+04 2.31068e+01 4.71146e+01 -8.90507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38559e+04 -1.51080e+04 -1.22553e+05 3.09364e+04 -9.16166e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 5.67648e+01 2.22466e-04 DD step 147094999 load imb.: force 20.6% Step Time Lambda 147095000 2941900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04936e+03 1.19464e+04 1.26122e+01 5.95277e+01 -8.88034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37420e+04 -1.49761e+04 -1.22454e+05 3.05239e+04 -9.19297e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 3.42341e+01 1.90097e-04 DD step 147099999 load imb.: force 22.9% Step Time Lambda 147100000 2942000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10083e+03 1.18567e+04 1.37661e+01 6.97694e+01 -8.95144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39397e+04 -1.50282e+04 -1.23441e+05 3.10438e+04 -9.23975e+04 Temperature Pressure (bar) Constr. rmsd 3.04046e+02 -1.05606e+01 2.02701e-04 DD step 147104999 load imb.: force 20.7% Step Time Lambda 147105000 2942100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93247e+03 1.19800e+04 1.84396e+01 3.68643e+01 -8.97443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36255e+04 -1.49877e+04 -1.23390e+05 3.05916e+04 -9.27981e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 4.22503e+01 1.93453e-04 DD step 147109999 load imb.: force 22.0% Step Time Lambda 147110000 2942200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92341e+03 1.20858e+04 2.11607e+01 6.34277e+01 -8.87118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38883e+04 -1.49888e+04 -1.22495e+05 3.07165e+04 -9.17786e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 1.70436e+01 2.06802e-04 DD step 147114999 load imb.: force 20.6% Step Time Lambda 147115000 2942300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38736e+03 1.17473e+04 2.10951e+01 7.52617e+01 -8.95404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35633e+04 -1.50325e+04 -1.22905e+05 3.07917e+04 -9.21135e+04 Temperature Pressure (bar) Constr. rmsd 3.01577e+02 7.44606e+01 2.00092e-04 DD step 147119999 load imb.: force 22.1% Step Time Lambda 147120000 2942400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94225e+03 1.21188e+04 2.32906e+01 7.39916e+01 -8.93352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41477e+04 -1.50894e+04 -1.23414e+05 3.06439e+04 -9.27701e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 -7.27320e+01 1.83227e-04 DD step 147124999 load imb.: force 18.4% Step Time Lambda 147125000 2942500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85470e+03 1.18458e+04 1.04026e+01 5.17845e+01 -8.93621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41384e+04 -1.48648e+04 -1.23603e+05 3.05069e+04 -9.30957e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 -2.82897e+01 1.93392e-04 DD step 147129999 load imb.: force 24.8% Step Time Lambda 147130000 2942600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96942e+03 1.18028e+04 1.36194e+01 5.74492e+01 -8.93405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37446e+04 -1.49491e+04 -1.23191e+05 3.04995e+04 -9.26913e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 -4.02905e+01 1.95309e-04 DD step 147134999 load imb.: force 25.1% Step Time Lambda 147135000 2942700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.20566e+04 1.84228e+01 7.46712e+01 -8.90996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40839e+04 -1.51489e+04 -1.23120e+05 3.10446e+04 -9.20754e+04 Temperature Pressure (bar) Constr. rmsd 3.04054e+02 1.83729e+01 2.04546e-04 DD step 147139999 load imb.: force 21.4% Step Time Lambda 147140000 2942800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93530e+03 1.20178e+04 1.70418e+01 6.28854e+01 -8.91135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.49717e+04 -1.23020e+05 3.10036e+04 -9.20168e+04 Temperature Pressure (bar) Constr. rmsd 3.03653e+02 1.61956e+01 2.05844e-04 DD step 147144999 load imb.: force 21.8% Step Time Lambda 147145000 2942900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95815e+03 1.18414e+04 1.90284e+01 6.05190e+01 -8.93210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.49229e+04 -1.23282e+05 3.07794e+04 -9.25022e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 1.25451e+01 1.88572e-04 DD step 147149999 load imb.: force 20.7% Step Time Lambda 147150000 2943000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97079e+03 1.19466e+04 1.47661e+01 6.76189e+01 -8.99358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41180e+04 -1.48714e+04 -1.23925e+05 3.07756e+04 -9.31499e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 -3.84892e+01 1.95442e-04 DD step 147154999 load imb.: force 18.6% Step Time Lambda 147155000 2943100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19836e+03 1.18562e+04 1.79411e+01 7.83890e+01 -8.95966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37217e+04 -1.49849e+04 -1.23152e+05 3.01647e+04 -9.29877e+04 Temperature Pressure (bar) Constr. rmsd 2.95436e+02 1.74307e+01 1.93342e-04 DD step 147159999 load imb.: force 19.4% Step Time Lambda 147160000 2943200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21228e+03 1.17235e+04 1.02724e+01 5.96633e+01 -8.90050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33644e+04 -1.49044e+04 -1.22268e+05 3.07265e+04 -9.15416e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 -8.51374e+01 1.92999e-04 DD step 147164999 load imb.: force 20.6% Step Time Lambda 147165000 2943300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28856e+03 1.17530e+04 1.97087e+01 5.02013e+01 -8.96264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34317e+04 -1.49697e+04 -1.22916e+05 3.02877e+04 -9.26286e+04 Temperature Pressure (bar) Constr. rmsd 2.96641e+02 -6.02326e+01 1.89604e-04 DD step 147169999 load imb.: force 21.4% Step Time Lambda 147170000 2943400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88622e+03 1.18105e+04 1.96669e+01 4.74669e+01 -8.95244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36166e+04 -1.48631e+04 -1.23240e+05 3.06344e+04 -9.26059e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 -1.08487e+02 1.88869e-04 DD step 147174999 load imb.: force 26.3% Step Time Lambda 147175000 2943500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12232e+03 1.17491e+04 1.07727e+01 6.27959e+01 -8.93271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34728e+04 -1.49186e+04 -1.22774e+05 3.07123e+04 -9.20612e+04 Temperature Pressure (bar) Constr. rmsd 3.00800e+02 6.50533e+01 2.04592e-04 DD step 147179999 load imb.: force 24.0% Step Time Lambda 147180000 2943600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11059e+03 1.18567e+04 1.54787e+01 6.53835e+01 -8.87090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43853e+04 -1.50226e+04 -1.23069e+05 3.06600e+04 -9.24086e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 -2.37026e+01 1.98156e-04 DD step 147184999 load imb.: force 21.7% Step Time Lambda 147185000 2943700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99389e+03 1.20357e+04 2.09507e+01 7.74173e+01 -8.91007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48747e+04 -1.51598e+04 -1.24007e+05 2.99985e+04 -9.40088e+04 Temperature Pressure (bar) Constr. rmsd 2.93809e+02 -2.10106e+01 1.88108e-04 DD step 147189999 load imb.: force 20.2% Step Time Lambda 147190000 2943800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17212e+03 1.19667e+04 1.91698e+01 3.50705e+01 -8.96474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39584e+04 -1.50237e+04 -1.23437e+05 3.01502e+04 -9.32863e+04 Temperature Pressure (bar) Constr. rmsd 2.95295e+02 -4.78351e+01 1.85539e-04 DD step 147194999 load imb.: force 23.6% Step Time Lambda 147195000 2943900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06379e+03 1.17633e+04 1.50662e+01 5.59015e+01 -8.91988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35504e+04 -1.49455e+04 -1.22797e+05 3.07498e+04 -9.20468e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 -8.50285e+01 1.91626e-04 DD step 147199999 load imb.: force 20.6% Step Time Lambda 147200000 2944000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34206e+03 1.18336e+04 2.07039e+01 6.36428e+01 -8.95199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38258e+04 -1.49616e+04 -1.23047e+05 3.05535e+04 -9.24937e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 -4.90876e+01 1.87697e-04 DD step 147204999 load imb.: force 21.4% Step Time Lambda 147205000 2944100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95669e+03 1.21964e+04 3.87200e+01 4.96706e+01 -8.92712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44353e+04 -1.50358e+04 -1.23501e+05 3.06879e+04 -9.28129e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 -5.05520e+01 1.98186e-04 DD step 147209999 load imb.: force 22.0% Step Time Lambda 147210000 2944200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05103e+03 1.16135e+04 9.89856e+00 6.27427e+01 -8.97055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38392e+04 -1.48561e+04 -1.23664e+05 3.12043e+04 -9.24593e+04 Temperature Pressure (bar) Constr. rmsd 3.05619e+02 5.86613e+01 2.00801e-04 DD step 147214999 load imb.: force 21.8% Step Time Lambda 147215000 2944300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86064e+03 1.18830e+04 2.31330e+01 6.43623e+01 -8.91374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40101e+04 -1.48394e+04 -1.23156e+05 3.05219e+04 -9.26339e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 -4.05684e+01 2.02911e-04 DD step 147219999 load imb.: force 25.5% Step Time Lambda 147220000 2944400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95465e+03 1.20141e+04 2.47967e+01 4.56836e+01 -8.92567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41723e+04 -1.50550e+04 -1.23445e+05 3.05897e+04 -9.28551e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 3.69931e+01 2.03764e-04 DD step 147224999 load imb.: force 20.6% Step Time Lambda 147225000 2944500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92443e+03 1.20017e+04 1.82265e+01 3.95691e+01 -8.86489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39631e+04 -1.50878e+04 -1.22716e+05 3.01616e+04 -9.25543e+04 Temperature Pressure (bar) Constr. rmsd 2.95406e+02 -1.09380e+02 1.92393e-04 DD step 147229999 load imb.: force 21.8% Step Time Lambda 147230000 2944600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94924e+03 1.20240e+04 3.36130e+01 6.01328e+01 -8.95380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41272e+04 -1.51278e+04 -1.23726e+05 3.10313e+04 -9.26947e+04 Temperature Pressure (bar) Constr. rmsd 3.03924e+02 4.19163e+01 1.96860e-04 DD step 147234999 load imb.: force 18.7% Step Time Lambda 147235000 2944700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08916e+03 1.18947e+04 1.64749e+01 5.70236e+01 -8.88428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38657e+04 -1.48937e+04 -1.22545e+05 3.07333e+04 -9.18114e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 -9.17017e+01 1.95753e-04 Writing checkpoint, step 147238990 at Sun Apr 5 12:20:39 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Mon Apr 6 17:31:50 2015 Host: nid00643 pid: 30550 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 745 746 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 739 745 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.58 nm Y 3.16 nm Z 3.11 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.579 nm atoms separated by up to 5 constraints (-rcon) 1.579 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.76 Y 0.38 Z 0.39 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 147238990: 146 149 154 136 133 149 162 138 136 158 149 138 136 149 160 134 134 155 163 133 139 148 156 132 140 146 157 132 128 157 145 140 Grid: 4 x 5 x 5 cells Initial temperature: 301.899 K Started mdrun on node 0 Mon Apr 6 17:31:50 2015 Step Time Lambda 147238990 2944779.80000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88120e+03 1.18991e+04 2.45113e+01 5.19724e+01 -8.92993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36334e+04 -1.50401e+04 -1.23116e+05 3.07621e+04 -9.23540e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 1.10976e+01 0.00000e+00 DD step 147238994 load imb.: force 17.6% DD step 147239999 load imb.: force 25.1% Step Time Lambda 147240000 2944800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16274e+03 1.18175e+04 1.79651e+01 6.87052e+01 -8.90741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37548e+04 -1.49936e+04 -1.22756e+05 3.03227e+04 -9.24329e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 4.71960e+01 1.88496e-04 DD step 147244999 load imb.: force 22.2% Step Time Lambda 147245000 2944900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99262e+03 1.20799e+04 2.63820e+01 8.00646e+01 -8.91198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35750e+04 -1.49683e+04 -1.22484e+05 3.03514e+04 -9.21328e+04 Temperature Pressure (bar) Constr. rmsd 2.97265e+02 -2.30038e+01 2.01812e-04 DD step 147249999 load imb.: force 23.5% Step Time Lambda 147250000 2945000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00475e+03 1.20437e+04 1.92792e+01 7.33603e+01 -8.88511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40033e+04 -1.50366e+04 -1.22750e+05 3.09801e+04 -9.17698e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 2.98868e+01 1.88409e-04 DD step 147254999 load imb.: force 24.3% Step Time Lambda 147255000 2945100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96407e+03 1.17885e+04 2.17561e+01 6.04196e+01 -8.93609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33797e+04 -1.48886e+04 -1.22794e+05 3.08884e+04 -9.19061e+04 Temperature Pressure (bar) Constr. rmsd 3.02524e+02 -6.52803e+00 1.93657e-04 DD step 147259999 load imb.: force 22.4% Step Time Lambda 147260000 2945200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13471e+03 1.19071e+04 2.31488e+01 5.76801e+01 -8.93353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40020e+04 -1.51668e+04 -1.23382e+05 3.05865e+04 -9.27951e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -4.70365e+01 2.00863e-04 DD step 147264999 load imb.: force 21.7% Step Time Lambda 147265000 2945300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96628e+03 1.20351e+04 2.62505e+01 5.27920e+01 -8.88930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45141e+04 -1.51564e+04 -1.23483e+05 3.06510e+04 -9.28321e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 -7.14678e+01 1.95150e-04 DD step 147269999 load imb.: force 20.7% Step Time Lambda 147270000 2945400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99032e+03 1.20240e+04 3.28093e+01 5.15254e+01 -8.90389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43016e+04 -1.50260e+04 -1.23268e+05 3.03572e+04 -9.29107e+04 Temperature Pressure (bar) Constr. rmsd 2.97322e+02 4.55170e-02 1.99297e-04 DD step 147274999 load imb.: force 22.9% Step Time Lambda 147275000 2945500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01879e+03 1.18509e+04 1.53610e+01 5.56225e+01 -8.93542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39403e+04 -1.50574e+04 -1.23411e+05 3.04351e+04 -9.29761e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 4.13434e+01 2.03192e-04 DD step 147279999 load imb.: force 22.7% Step Time Lambda 147280000 2945600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99206e+03 1.18648e+04 1.92074e+01 7.01379e+01 -8.91595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43849e+04 -1.49708e+04 -1.23569e+05 3.05219e+04 -9.30471e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 -2.04051e+01 1.93457e-04 DD step 147284999 load imb.: force 19.7% Step Time Lambda 147285000 2945700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10633e+03 1.20518e+04 4.01095e+01 5.73054e+01 -8.85936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41790e+04 -1.51642e+04 -1.22681e+05 3.06148e+04 -9.20666e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 -5.08901e+01 2.08160e-04 DD step 147289999 load imb.: force 21.4% Step Time Lambda 147290000 2945800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91264e+03 1.22645e+04 1.15773e+01 6.37452e+01 -8.89831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45992e+04 -1.51336e+04 -1.23463e+05 3.04517e+04 -9.30117e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 1.13396e+02 1.91916e-04 DD step 147294999 load imb.: force 20.3% Step Time Lambda 147295000 2945900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08185e+03 1.17585e+04 2.10520e+01 7.62786e+01 -8.91572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32582e+04 -1.50417e+04 -1.22519e+05 3.03446e+04 -9.21748e+04 Temperature Pressure (bar) Constr. rmsd 2.97199e+02 -2.95607e+01 1.94897e-04 DD step 147299999 load imb.: force 22.9% Step Time Lambda 147300000 2946000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96062e+03 1.20001e+04 3.82303e+01 5.73587e+01 -8.88924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41161e+04 -1.51211e+04 -1.23073e+05 3.08428e+04 -9.22304e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 8.58931e+00 1.98820e-04 DD step 147304999 load imb.: force 22.2% Step Time Lambda 147305000 2946100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91822e+03 1.17541e+04 1.40433e+01 5.73697e+01 -8.91119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37989e+04 -1.48573e+04 -1.23024e+05 3.07819e+04 -9.22425e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 -7.75149e+01 1.97169e-04 DD step 147309999 load imb.: force 24.8% Step Time Lambda 147310000 2946200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01870e+03 1.19104e+04 1.00659e+01 7.51795e+01 -8.95335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39770e+04 -1.51110e+04 -1.23607e+05 3.08548e+04 -9.27525e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 -9.31720e+01 1.88057e-04 DD step 147314999 load imb.: force 22.2% Step Time Lambda 147315000 2946300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04904e+03 1.19448e+04 1.06995e+01 7.59653e+01 -8.92979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39513e+04 -1.50674e+04 -1.23236e+05 3.02132e+04 -9.30230e+04 Temperature Pressure (bar) Constr. rmsd 2.95911e+02 5.86098e+01 1.94260e-04 DD step 147319999 load imb.: force 26.1% Step Time Lambda 147320000 2946400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81627e+03 1.19915e+04 2.49173e+01 5.24970e+01 -8.94786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38435e+04 -1.49239e+04 -1.23361e+05 3.06316e+04 -9.27290e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 9.68194e+01 2.02310e-04 DD step 147324999 load imb.: force 20.3% Step Time Lambda 147325000 2946500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99173e+03 1.17626e+04 1.38655e+01 4.70405e+01 -8.92388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39571e+04 -1.51024e+04 -1.23483e+05 3.13701e+04 -9.21130e+04 Temperature Pressure (bar) Constr. rmsd 3.07242e+02 2.46271e+01 2.09363e-04 DD step 147329999 load imb.: force 20.6% Step Time Lambda 147330000 2946600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98566e+03 1.17025e+04 1.84904e+01 5.31379e+01 -8.93841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39601e+04 -1.49705e+04 -1.23555e+05 3.06182e+04 -9.29366e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 1.61171e-03 1.97736e-04 DD step 147334999 load imb.: force 23.0% Step Time Lambda 147335000 2946700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01774e+03 1.18675e+04 2.33243e+01 5.93710e+01 -8.96773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41364e+04 -1.50254e+04 -1.23871e+05 2.97934e+04 -9.40779e+04 Temperature Pressure (bar) Constr. rmsd 2.91800e+02 -6.55114e+00 1.86233e-04 DD step 147339999 load imb.: force 24.8% Step Time Lambda 147340000 2946800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11663e+03 1.16690e+04 2.41041e+01 6.17958e+01 -8.95932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31825e+04 -1.48196e+04 -1.22724e+05 3.05562e+04 -9.21676e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 7.01031e+01 2.02010e-04 DD step 147344999 load imb.: force 19.1% Step Time Lambda 147345000 2946900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02369e+03 1.18384e+04 1.80336e+01 7.18314e+01 -8.94540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40618e+04 -1.50766e+04 -1.23640e+05 3.03111e+04 -9.33293e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 1.36881e+01 1.89049e-04 DD step 147349999 load imb.: force 21.0% Step Time Lambda 147350000 2947000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22599e+03 1.20414e+04 2.31613e+01 1.06281e+02 -8.98406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42594e+04 -1.50019e+04 -1.23705e+05 3.10586e+04 -9.26464e+04 Temperature Pressure (bar) Constr. rmsd 3.04192e+02 8.82330e+01 2.03520e-04 DD step 147354999 load imb.: force 24.1% Step Time Lambda 147355000 2947100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22983e+03 1.18973e+04 1.35516e+01 5.89632e+01 -8.95143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37422e+04 -1.51779e+04 -1.23235e+05 3.08549e+04 -9.23798e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 -1.10300e+02 2.01230e-04 DD step 147359999 load imb.: force 26.0% Step Time Lambda 147360000 2947200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23298e+03 1.19643e+04 9.90478e+00 5.85324e+01 -8.93149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42253e+04 -1.51752e+04 -1.23450e+05 3.02504e+04 -9.31993e+04 Temperature Pressure (bar) Constr. rmsd 2.96276e+02 1.28678e+02 1.91559e-04 DD step 147364999 load imb.: force 23.7% Step Time Lambda 147365000 2947300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07860e+03 1.17210e+04 2.44584e+01 4.93279e+01 -8.91491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37891e+04 -1.50378e+04 -1.23103e+05 3.07365e+04 -9.23662e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 3.07436e+01 1.97141e-04 DD step 147369999 load imb.: force 26.8% Step Time Lambda 147370000 2947400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12972e+03 1.20367e+04 9.65389e+00 5.33542e+01 -8.92210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42099e+04 -1.51247e+04 -1.23326e+05 3.09417e+04 -9.23845e+04 Temperature Pressure (bar) Constr. rmsd 3.03046e+02 4.43840e+01 1.95771e-04 DD step 147374999 load imb.: force 23.8% Step Time Lambda 147375000 2947500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01612e+03 1.18432e+04 7.54122e+00 7.80794e+01 -8.91709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38684e+04 -1.50200e+04 -1.23114e+05 3.07178e+04 -9.23965e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 1.06567e+02 1.96401e-04 DD step 147379999 load imb.: force 24.0% Step Time Lambda 147380000 2947600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09806e+03 1.18803e+04 9.67887e+00 7.70512e+01 -8.91222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38737e+04 -1.51643e+04 -1.23095e+05 3.07615e+04 -9.23336e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 2.60112e+01 2.06857e-04 DD step 147384999 load imb.: force 22.0% Step Time Lambda 147385000 2947700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90643e+03 1.20277e+04 1.26606e+01 6.34646e+01 -8.94634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40648e+04 -1.50601e+04 -1.23578e+05 3.09044e+04 -9.26738e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 5.32058e+01 2.03879e-04 DD step 147389999 load imb.: force 21.1% Step Time Lambda 147390000 2947800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15432e+03 1.19950e+04 1.31953e+01 7.36149e+01 -8.93586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51517e+04 -1.51915e+04 -1.24466e+05 3.10257e+04 -9.34400e+04 Temperature Pressure (bar) Constr. rmsd 3.03869e+02 3.12617e+01 2.12163e-04 DD step 147394999 load imb.: force 21.6% Step Time Lambda 147395000 2947900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10321e+03 1.17057e+04 2.29540e+01 5.78456e+01 -8.89914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34838e+04 -1.48863e+04 -1.22472e+05 3.09543e+04 -9.15175e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 -1.35915e+01 1.93414e-04 DD step 147399999 load imb.: force 18.9% Step Time Lambda 147400000 2948000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07494e+03 1.20404e+04 3.29301e+01 4.20196e+01 -8.91413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40697e+04 -1.50682e+04 -1.23089e+05 3.11900e+04 -9.18989e+04 Temperature Pressure (bar) Constr. rmsd 3.05479e+02 1.60187e+02 2.14654e-04 DD step 147404999 load imb.: force 24.1% Step Time Lambda 147405000 2948100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08362e+03 1.18302e+04 1.94789e+01 5.64637e+01 -8.92881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40694e+04 -1.50314e+04 -1.23399e+05 3.06009e+04 -9.27982e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 8.42065e+01 1.99373e-04 DD step 147409999 load imb.: force 20.8% Step Time Lambda 147410000 2948200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14326e+03 1.17774e+04 2.37849e+01 7.53357e+01 -8.97064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43273e+04 -1.50462e+04 -1.24060e+05 3.10218e+04 -9.30383e+04 Temperature Pressure (bar) Constr. rmsd 3.03831e+02 2.42496e+01 2.00774e-04 DD step 147414999 load imb.: force 20.4% Step Time Lambda 147415000 2948300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11496e+03 1.20457e+04 2.40484e+01 7.01124e+01 -8.92702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49923e+04 -1.49491e+04 -1.23957e+05 3.06663e+04 -9.32905e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 2.45436e+01 1.98381e-04 DD step 147419999 load imb.: force 22.9% Step Time Lambda 147420000 2948400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12609e+03 1.20928e+04 1.70244e+01 6.93004e+01 -8.90190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46071e+04 -1.51840e+04 -1.23505e+05 3.03490e+04 -9.31560e+04 Temperature Pressure (bar) Constr. rmsd 2.97241e+02 9.06610e+01 1.98388e-04 DD step 147424999 load imb.: force 22.1% Step Time Lambda 147425000 2948500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01284e+03 1.20188e+04 1.09478e+01 6.61852e+01 -8.91788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39049e+04 -1.50734e+04 -1.23048e+05 3.08022e+04 -9.22462e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 -9.58059e+01 2.02343e-04 DD step 147429999 load imb.: force 23.0% Step Time Lambda 147430000 2948600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04661e+03 1.18924e+04 1.51767e+01 5.03454e+01 -8.87503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39358e+04 -1.49309e+04 -1.22612e+05 3.03021e+04 -9.23104e+04 Temperature Pressure (bar) Constr. rmsd 2.96782e+02 2.15918e+01 1.96863e-04 DD step 147434999 load imb.: force 21.8% Step Time Lambda 147435000 2948700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06703e+03 1.19450e+04 2.11657e+01 3.05596e+01 -8.94965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39961e+04 -1.49488e+04 -1.23378e+05 3.07184e+04 -9.26592e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 1.00586e+00 2.04041e-04 DD step 147439999 load imb.: force 21.0% Step Time Lambda 147440000 2948800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11073e+03 1.19858e+04 1.64385e+01 6.46286e+01 -8.92328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41292e+04 -1.50928e+04 -1.23277e+05 3.09933e+04 -9.22839e+04 Temperature Pressure (bar) Constr. rmsd 3.03551e+02 2.96007e+01 2.06632e-04 DD step 147444999 load imb.: force 20.5% Step Time Lambda 147445000 2948900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09284e+03 1.18588e+04 2.03647e+01 4.63669e+01 -8.85436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38289e+04 -1.50407e+04 -1.22395e+05 3.06494e+04 -9.17454e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 -9.33557e+01 1.87915e-04 DD step 147449999 load imb.: force 23.4% Step Time Lambda 147450000 2949000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15361e+03 1.19708e+04 2.61227e+01 7.94932e+01 -8.90112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40071e+04 -1.49733e+04 -1.22762e+05 3.04404e+04 -9.23212e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 8.39606e+00 2.01596e-04 DD step 147454999 load imb.: force 20.1% Step Time Lambda 147455000 2949100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99384e+03 1.20396e+04 2.52631e+01 9.00842e+01 -8.93941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39664e+04 -1.50112e+04 -1.23223e+05 3.02480e+04 -9.29748e+04 Temperature Pressure (bar) Constr. rmsd 2.96253e+02 -1.00446e+01 1.90486e-04 DD step 147459999 load imb.: force 21.9% Step Time Lambda 147460000 2949200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08962e+03 1.18391e+04 1.98567e+01 4.90822e+01 -8.98302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39876e+04 -1.49067e+04 -1.23727e+05 3.08569e+04 -9.28699e+04 Temperature Pressure (bar) Constr. rmsd 3.02216e+02 -4.44984e+01 2.04384e-04 DD step 147464999 load imb.: force 22.2% Step Time Lambda 147465000 2949300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08593e+03 1.20085e+04 1.97449e+01 4.97502e+01 -8.90217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40883e+04 -1.51112e+04 -1.23057e+05 3.05302e+04 -9.25270e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 1.01938e+01 1.94873e-04 DD step 147469999 load imb.: force 24.3% Step Time Lambda 147470000 2949400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16127e+03 1.19790e+04 1.39798e+01 6.00013e+01 -8.89351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45701e+04 -1.51688e+04 -1.23460e+05 3.05802e+04 -9.28795e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 2.12479e+01 1.94691e-04 DD step 147474999 load imb.: force 20.4% Step Time Lambda 147475000 2949500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09819e+03 1.19581e+04 1.94524e+01 5.67609e+01 -8.95248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41148e+04 -1.50017e+04 -1.23509e+05 3.05674e+04 -9.29414e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 -5.26532e+01 1.93237e-04 DD step 147479999 load imb.: force 26.9% Step Time Lambda 147480000 2949600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08329e+03 1.21748e+04 1.50051e+01 4.20534e+01 -8.95967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34558e+04 -1.51401e+04 -1.22877e+05 3.04675e+04 -9.24098e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 6.84308e+01 1.90431e-04 DD step 147484999 load imb.: force 25.8% Step Time Lambda 147485000 2949700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84744e+03 1.20885e+04 2.21400e+01 5.15909e+01 -8.91109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40473e+04 -1.50853e+04 -1.23234e+05 3.03870e+04 -9.28468e+04 Temperature Pressure (bar) Constr. rmsd 2.97614e+02 1.10677e+01 1.91038e-04 DD step 147489999 load imb.: force 22.1% Step Time Lambda 147490000 2949800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03920e+03 1.18829e+04 1.89646e+01 4.57742e+01 -8.90276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42056e+04 -1.48849e+04 -1.23131e+05 3.11152e+04 -9.20161e+04 Temperature Pressure (bar) Constr. rmsd 3.04746e+02 4.65451e+01 1.96735e-04 DD step 147494999 load imb.: force 22.5% Step Time Lambda 147495000 2949900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08844e+03 1.21349e+04 1.99099e+01 5.55127e+01 -8.94325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42150e+04 -1.52319e+04 -1.23581e+05 3.06735e+04 -9.29071e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 -4.18349e+00 2.01325e-04 DD step 147499999 load imb.: force 21.0% Step Time Lambda 147500000 2950000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19245e+03 1.20601e+04 1.45051e+01 7.24692e+01 -8.91244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41838e+04 -1.51521e+04 -1.23121e+05 3.04628e+04 -9.26580e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 3.64776e+01 1.93639e-04 DD step 147504999 load imb.: force 20.3% Step Time Lambda 147505000 2950100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19295e+03 1.19180e+04 3.41188e+01 4.62746e+01 -8.98322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37471e+04 -1.49964e+04 -1.23384e+05 3.06467e+04 -9.27376e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 8.12806e-01 1.87601e-04 DD step 147509999 load imb.: force 19.4% Step Time Lambda 147510000 2950200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92490e+03 1.18295e+04 1.73020e+01 5.62358e+01 -8.90111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30171e+04 -1.48746e+04 -1.22075e+05 3.05008e+04 -9.15741e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 -1.01442e+02 1.92133e-04 DD step 147514999 load imb.: force 21.2% Step Time Lambda 147515000 2950300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04650e+03 1.20884e+04 1.14865e+01 6.22855e+01 -8.89975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44003e+04 -1.50647e+04 -1.23254e+05 3.13818e+04 -9.18720e+04 Temperature Pressure (bar) Constr. rmsd 3.07357e+02 6.38411e+01 2.01182e-04 DD step 147519999 load imb.: force 21.9% Step Time Lambda 147520000 2950400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09155e+03 1.19774e+04 2.40201e+01 7.31311e+01 -8.89908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.51109e+04 -1.22878e+05 3.04668e+04 -9.24114e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 -2.08237e+01 1.92747e-04 DD step 147524999 load imb.: force 21.3% Step Time Lambda 147525000 2950500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00974e+03 1.17937e+04 1.37069e+01 4.15181e+01 -8.98478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42652e+04 -1.50982e+04 -1.24353e+05 3.06410e+04 -9.37115e+04 Temperature Pressure (bar) Constr. rmsd 3.00101e+02 -2.26383e+01 1.89608e-04 DD step 147529999 load imb.: force 23.6% Step Time Lambda 147530000 2950600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05305e+03 1.20262e+04 2.01746e+01 5.70053e+01 -8.90577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41356e+04 -1.51719e+04 -1.23209e+05 3.03370e+04 -9.28719e+04 Temperature Pressure (bar) Constr. rmsd 2.97124e+02 -2.13289e+00 1.97788e-04 DD step 147534999 load imb.: force 21.9% Step Time Lambda 147535000 2950700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98008e+03 1.17296e+04 2.47590e+01 6.93102e+01 -8.97858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36376e+04 -1.49030e+04 -1.23523e+05 3.08956e+04 -9.26272e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 -9.00324e+00 1.87915e-04 DD step 147539999 load imb.: force 19.3% Step Time Lambda 147540000 2950800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20417e+03 1.21365e+04 2.02642e+01 7.53931e+01 -8.95731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42800e+04 -1.51790e+04 -1.23596e+05 3.03546e+04 -9.32412e+04 Temperature Pressure (bar) Constr. rmsd 2.97296e+02 -4.22619e+01 1.96906e-04 DD step 147544999 load imb.: force 20.1% Step Time Lambda 147545000 2950900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04434e+03 1.20301e+04 2.13031e+01 5.42879e+01 -8.90045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43506e+04 -1.50020e+04 -1.23207e+05 3.04331e+04 -9.27740e+04 Temperature Pressure (bar) Constr. rmsd 2.98065e+02 -3.24936e+01 1.98302e-04 DD step 147549999 load imb.: force 20.7% Step Time Lambda 147550000 2951000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19327e+03 1.17169e+04 1.88029e+01 5.37040e+01 -8.98269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38511e+04 -1.50888e+04 -1.23784e+05 3.01809e+04 -9.36032e+04 Temperature Pressure (bar) Constr. rmsd 2.95595e+02 3.04264e+01 1.83778e-04 DD step 147554999 load imb.: force 22.8% Step Time Lambda 147555000 2951100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88933e+03 1.20127e+04 3.12996e+01 5.87617e+01 -8.92012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38129e+04 -1.49458e+04 -1.22968e+05 3.03626e+04 -9.26052e+04 Temperature Pressure (bar) Constr. rmsd 2.97375e+02 -4.16962e+01 1.93541e-04 DD step 147559999 load imb.: force 25.0% Step Time Lambda 147560000 2951200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14719e+03 1.18056e+04 1.62736e+01 4.31575e+01 -8.95813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37582e+04 -1.50217e+04 -1.23349e+05 3.14736e+04 -9.18754e+04 Temperature Pressure (bar) Constr. rmsd 3.08256e+02 4.29795e+01 2.02811e-04 DD step 147564999 load imb.: force 22.8% Step Time Lambda 147565000 2951300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04304e+03 1.18498e+04 2.58138e+01 8.32155e+01 -8.87865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36645e+04 -1.50113e+04 -1.22460e+05 3.09972e+04 -9.14632e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 -2.99679e+01 1.91893e-04 DD step 147569999 load imb.: force 21.3% Step Time Lambda 147570000 2951400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16301e+03 1.19463e+04 2.23956e+01 5.15221e+01 -8.92345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38677e+04 -1.49495e+04 -1.22869e+05 3.07397e+04 -9.21289e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 4.86074e+01 1.88140e-04 DD step 147574999 load imb.: force 21.7% Step Time Lambda 147575000 2951500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00262e+03 1.21193e+04 1.24037e+01 6.30107e+01 -8.91926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50352e+04 -1.51764e+04 -1.24207e+05 3.10419e+04 -9.31650e+04 Temperature Pressure (bar) Constr. rmsd 3.04028e+02 1.96053e+02 2.00809e-04 DD step 147579999 load imb.: force 24.2% Step Time Lambda 147580000 2951600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90985e+03 1.19020e+04 2.32956e+01 5.61474e+01 -8.93798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38271e+04 -1.50120e+04 -1.23328e+05 3.08560e+04 -9.24717e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 -9.48796e+01 1.90392e-04 DD step 147584999 load imb.: force 21.1% Step Time Lambda 147585000 2951700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05652e+03 1.19549e+04 2.53685e+01 5.81406e+01 -8.94372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44296e+04 -1.50032e+04 -1.23775e+05 3.02613e+04 -9.35138e+04 Temperature Pressure (bar) Constr. rmsd 2.96382e+02 -9.87724e+01 1.90339e-04 DD step 147589999 load imb.: force 23.0% Step Time Lambda 147590000 2951800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24084e+03 1.18050e+04 1.00322e+01 6.57138e+01 -8.95290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33744e+04 -1.49913e+04 -1.22773e+05 3.04178e+04 -9.23554e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 2.39874e+01 1.91221e-04 DD step 147594999 load imb.: force 25.5% Step Time Lambda 147595000 2951900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05373e+03 1.21908e+04 1.69599e+01 6.25512e+01 -8.84395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47125e+04 -1.51187e+04 -1.22947e+05 3.05025e+04 -9.24442e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 -3.95107e+01 1.94680e-04 DD step 147599999 load imb.: force 22.7% Step Time Lambda 147600000 2952000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07505e+03 1.17962e+04 6.53855e+00 7.28936e+01 -8.95292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35820e+04 -1.50724e+04 -1.23233e+05 3.07226e+04 -9.25103e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 -5.20940e+00 2.16196e-04 DD step 147604999 load imb.: force 20.9% Step Time Lambda 147605000 2952100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13897e+03 1.22193e+04 1.82969e+01 5.13134e+01 -8.94762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39531e+04 -1.51791e+04 -1.23181e+05 3.07195e+04 -9.24610e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -4.35245e+01 1.92654e-04 DD step 147609999 load imb.: force 20.1% Step Time Lambda 147610000 2952200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91909e+03 1.18831e+04 1.79084e+01 8.02939e+01 -8.95191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38248e+04 -1.49653e+04 -1.23409e+05 3.08391e+04 -9.25697e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 -2.12736e+01 1.95522e-04 DD step 147614999 load imb.: force 22.8% Step Time Lambda 147615000 2952300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97946e+03 1.19315e+04 2.36603e+01 8.51461e+01 -8.95324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38809e+04 -1.50961e+04 -1.23490e+05 3.15763e+04 -9.19133e+04 Temperature Pressure (bar) Constr. rmsd 3.09262e+02 -1.18672e+01 1.98855e-04 DD step 147619999 load imb.: force 21.3% Step Time Lambda 147620000 2952400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97405e+03 1.16751e+04 9.43031e+00 7.16770e+01 -8.91423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34341e+04 -1.47894e+04 -1.22636e+05 3.14158e+04 -9.12198e+04 Temperature Pressure (bar) Constr. rmsd 3.07690e+02 1.02712e+01 1.97272e-04 DD step 147624999 load imb.: force 22.9% Step Time Lambda 147625000 2952500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99002e+03 1.18065e+04 1.71221e+01 5.54752e+01 -8.88518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.49530e+04 -1.23101e+05 3.07613e+04 -9.23397e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 7.67736e+01 1.89959e-04 DD step 147629999 load imb.: force 22.7% Step Time Lambda 147630000 2952600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00288e+03 1.20193e+04 1.59137e+01 5.81941e+01 -8.90342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40575e+04 -1.49580e+04 -1.22953e+05 3.03479e+04 -9.26055e+04 Temperature Pressure (bar) Constr. rmsd 2.97231e+02 -1.33829e+01 1.97510e-04 DD step 147634999 load imb.: force 20.2% Step Time Lambda 147635000 2952700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24260e+03 1.18673e+04 1.55694e+01 5.51315e+01 -8.97735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39384e+04 -1.50522e+04 -1.23584e+05 3.04482e+04 -9.31354e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 -5.05306e+00 2.03459e-04 DD step 147639999 load imb.: force 20.9% Step Time Lambda 147640000 2952800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07850e+03 1.17955e+04 2.02582e+01 5.91874e+01 -8.93407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32948e+04 -1.49337e+04 -1.22616e+05 3.09291e+04 -9.16867e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 -5.17977e+01 2.03271e-04 DD step 147644999 load imb.: force 22.3% Step Time Lambda 147645000 2952900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11026e+03 1.20977e+04 6.16251e+00 6.06629e+01 -8.84775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43481e+04 -1.51195e+04 -1.22670e+05 3.07559e+04 -9.19144e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 1.44131e+01 2.15351e-04 DD step 147649999 load imb.: force 20.4% Step Time Lambda 147650000 2953000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98493e+03 1.19110e+04 1.49641e+01 6.84237e+01 -8.87909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33491e+04 -1.50170e+04 -1.22178e+05 3.07309e+04 -9.14468e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 -4.34797e+00 1.94760e-04 DD step 147654999 load imb.: force 18.9% Step Time Lambda 147655000 2953100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93004e+03 1.20184e+04 2.95122e+01 6.09885e+01 -8.99483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38619e+04 -1.50729e+04 -1.23844e+05 3.10233e+04 -9.28210e+04 Temperature Pressure (bar) Constr. rmsd 3.03845e+02 -1.40400e+01 2.08270e-04 DD step 147659999 load imb.: force 22.9% Step Time Lambda 147660000 2953200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14270e+03 1.18205e+04 2.53499e+01 7.23246e+01 -8.95782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37741e+04 -1.50032e+04 -1.23295e+05 3.07316e+04 -9.25631e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 -3.89365e+01 1.96567e-04 DD step 147664999 load imb.: force 21.3% Step Time Lambda 147665000 2953300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14845e+03 1.21650e+04 2.43929e+01 7.39594e+01 -8.91200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43599e+04 -1.53122e+04 -1.23380e+05 3.06726e+04 -9.27078e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 3.48431e+00 1.95978e-04 DD step 147669999 load imb.: force 19.9% Step Time Lambda 147670000 2953400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10001e+03 1.18746e+04 1.68757e+01 6.62456e+01 -8.91275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41430e+04 -1.50086e+04 -1.23221e+05 3.04431e+04 -9.27784e+04 Temperature Pressure (bar) Constr. rmsd 2.98163e+02 -4.44003e+01 1.94390e-04 DD step 147674999 load imb.: force 25.6% Step Time Lambda 147675000 2953500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84167e+03 1.18313e+04 1.97511e+01 5.52845e+01 -8.89205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38442e+04 -1.49528e+04 -1.22970e+05 3.07099e+04 -9.22596e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 6.75047e+01 1.99947e-04 DD step 147679999 load imb.: force 22.1% Step Time Lambda 147680000 2953600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00698e+03 1.20135e+04 1.49452e+01 6.92154e+01 -8.89702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43921e+04 -1.51634e+04 -1.23421e+05 3.07505e+04 -9.26706e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -1.23925e+02 1.90135e-04 DD step 147684999 load imb.: force 23.9% Step Time Lambda 147685000 2953700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14159e+03 1.17797e+04 3.16245e+01 7.35748e+01 -8.97968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30916e+04 -1.49894e+04 -1.22851e+05 3.08003e+04 -9.20511e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 -4.93422e+01 1.92286e-04 DD step 147689999 load imb.: force 22.2% Step Time Lambda 147690000 2953800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03160e+03 1.19250e+04 2.62986e+01 4.41850e+01 -8.93320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40176e+04 -1.52310e+04 -1.23554e+05 3.06261e+04 -9.29275e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -3.38933e+01 2.00440e-04 DD step 147694999 load imb.: force 22.5% Step Time Lambda 147695000 2953900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06612e+03 1.16769e+04 1.83563e+01 7.58776e+01 -8.91278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37115e+04 -1.48433e+04 -1.22845e+05 3.06129e+04 -9.22325e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 2.41039e+00 1.83831e-04 Writing checkpoint, step 147697375 at Mon Apr 6 17:46:50 2015 DD step 147699999 load imb.: force 23.3% Step Time Lambda 147700000 2954000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14250e+03 1.19293e+04 1.60254e+01 8.38705e+01 -8.96399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42748e+04 -1.52507e+04 -1.23994e+05 3.04533e+04 -9.35404e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 5.43308e+01 1.82700e-04 DD step 147704999 load imb.: force 19.3% Step Time Lambda 147705000 2954100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17601e+03 1.17258e+04 2.54885e+01 7.99975e+01 -8.90099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38287e+04 -1.50337e+04 -1.22865e+05 3.06762e+04 -9.21889e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 6.57770e+01 1.95491e-04 DD step 147709999 load imb.: force 22.8% Step Time Lambda 147710000 2954200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09622e+03 1.18083e+04 1.20873e+01 6.11059e+01 -8.92130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40275e+04 -1.48821e+04 -1.23145e+05 3.02631e+04 -9.28818e+04 Temperature Pressure (bar) Constr. rmsd 2.96400e+02 -7.41089e+01 1.97521e-04 DD step 147714999 load imb.: force 20.8% Step Time Lambda 147715000 2954300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05140e+03 1.18655e+04 1.75745e+01 4.23843e+01 -8.97198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38776e+04 -1.49351e+04 -1.23556e+05 3.01258e+04 -9.34299e+04 Temperature Pressure (bar) Constr. rmsd 2.95055e+02 3.43603e+00 1.94086e-04 DD step 147719999 load imb.: force 20.7% Step Time Lambda 147720000 2954400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04929e+03 1.18648e+04 2.59471e+01 6.80226e+01 -8.93646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37318e+04 -1.50215e+04 -1.23110e+05 3.02336e+04 -9.28762e+04 Temperature Pressure (bar) Constr. rmsd 2.96112e+02 -5.27755e+00 2.04200e-04 DD step 147724999 load imb.: force 23.4% Step Time Lambda 147725000 2954500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04300e+03 1.18259e+04 1.69764e+01 5.08436e+01 -8.97826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35585e+04 -1.49455e+04 -1.23350e+05 3.04180e+04 -9.29318e+04 Temperature Pressure (bar) Constr. rmsd 2.97918e+02 1.52831e+01 1.94165e-04 DD step 147729999 load imb.: force 24.1% Step Time Lambda 147730000 2954600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03910e+03 1.19672e+04 2.55489e+01 6.63574e+01 -8.91289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43175e+04 -1.49479e+04 -1.23296e+05 3.06540e+04 -9.26421e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 -8.69397e+01 2.04406e-04 DD step 147734999 load imb.: force 21.1% Step Time Lambda 147735000 2954700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17709e+03 1.18932e+04 2.11874e+01 9.52389e+01 -8.90432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41718e+04 -1.51431e+04 -1.23171e+05 3.08762e+04 -9.22951e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 1.03548e+02 2.17006e-04 DD step 147739999 load imb.: force 21.1% Step Time Lambda 147740000 2954800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93361e+03 1.20506e+04 1.24825e+01 5.14452e+01 -8.92214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37530e+04 -1.51587e+04 -1.23085e+05 3.05386e+04 -9.25463e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 2.36995e+01 1.95139e-04 DD step 147744999 load imb.: force 21.1% Step Time Lambda 147745000 2954900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93532e+03 1.17412e+04 1.79207e+01 6.40724e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34997e+04 -1.48103e+04 -1.22739e+05 3.07232e+04 -9.20162e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 -2.19412e+01 2.06099e-04 DD step 147749999 load imb.: force 21.3% Step Time Lambda 147750000 2955000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05646e+03 1.17720e+04 2.30077e+01 5.66023e+01 -8.90866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38944e+04 -1.50133e+04 -1.23086e+05 3.04235e+04 -9.26628e+04 Temperature Pressure (bar) Constr. rmsd 2.97971e+02 -3.42562e+01 1.99886e-04 DD step 147754999 load imb.: force 22.3% Step Time Lambda 147755000 2955100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18677e+03 1.17227e+04 2.60464e+01 6.14084e+01 -8.95987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43025e+04 -1.50802e+04 -1.23984e+05 3.09121e+04 -9.30724e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 7.04997e+01 2.05987e-04 DD step 147759999 load imb.: force 20.3% Step Time Lambda 147760000 2955200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12855e+03 1.17456e+04 1.49937e+01 5.91623e+01 -8.89510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34627e+04 -1.49589e+04 -1.22424e+05 3.10438e+04 -9.13806e+04 Temperature Pressure (bar) Constr. rmsd 3.04046e+02 1.79447e+00 2.09003e-04 DD step 147764999 load imb.: force 22.1% Step Time Lambda 147765000 2955300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09046e+03 1.18021e+04 2.01568e+01 5.26115e+01 -8.93039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38678e+04 -1.49311e+04 -1.23137e+05 3.00267e+04 -9.31107e+04 Temperature Pressure (bar) Constr. rmsd 2.94085e+02 4.85323e+01 2.00337e-04 DD step 147769999 load imb.: force 22.1% Step Time Lambda 147770000 2955400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04807e+03 1.18905e+04 2.59237e+01 5.08553e+01 -8.92196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42954e+04 -1.50860e+04 -1.23586e+05 3.08912e+04 -9.26945e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 2.44496e+01 1.99268e-04 DD step 147774999 load imb.: force 22.2% Step Time Lambda 147775000 2955500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13575e+03 1.18367e+04 2.13582e+01 6.55531e+01 -8.96313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35684e+04 -1.49882e+04 -1.23129e+05 3.03987e+04 -9.27298e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 -3.25059e+01 1.87610e-04 DD step 147779999 load imb.: force 21.7% Step Time Lambda 147780000 2955600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01640e+03 1.19617e+04 2.05424e+01 6.48496e+01 -8.94791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42460e+04 -1.50704e+04 -1.23732e+05 3.05038e+04 -9.32282e+04 Temperature Pressure (bar) Constr. rmsd 2.98758e+02 -2.28477e+01 2.08292e-04 DD step 147784999 load imb.: force 21.2% Step Time Lambda 147785000 2955700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05473e+03 1.18795e+04 2.46393e+01 7.26091e+01 -8.89956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43918e+04 -1.51008e+04 -1.23457e+05 3.02970e+04 -9.31598e+04 Temperature Pressure (bar) Constr. rmsd 2.96732e+02 -5.16295e+00 1.88095e-04 DD step 147789999 load imb.: force 21.0% Step Time Lambda 147790000 2955800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05952e+03 1.19098e+04 2.16308e+01 5.11421e+01 -8.92803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42750e+04 -1.51045e+04 -1.23618e+05 3.04847e+04 -9.31331e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 -2.27337e+01 2.04070e-04 DD step 147794999 load imb.: force 21.7% Step Time Lambda 147795000 2955900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06361e+03 1.20004e+04 2.01244e+01 7.25061e+01 -8.97719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39073e+04 -1.49370e+04 -1.23460e+05 3.10390e+04 -9.24206e+04 Temperature Pressure (bar) Constr. rmsd 3.04000e+02 2.81598e+01 1.91576e-04 DD step 147799999 load imb.: force 21.0% Step Time Lambda 147800000 2956000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20251e+03 1.20497e+04 2.41421e+01 6.62535e+01 -8.90448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45205e+04 -1.51440e+04 -1.23367e+05 3.04239e+04 -9.29428e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -4.84359e+01 1.91236e-04 DD step 147804999 load imb.: force 19.6% Step Time Lambda 147805000 2956100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16712e+03 1.20903e+04 1.76091e+01 3.55226e+01 -8.96061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37849e+04 -1.51209e+04 -1.23201e+05 3.03269e+04 -9.28744e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 4.65938e+00 1.92291e-04 DD step 147809999 load imb.: force 19.4% Step Time Lambda 147810000 2956200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16323e+03 1.19744e+04 1.68067e+01 5.26506e+01 -8.90073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46742e+04 -1.50228e+04 -1.23497e+05 2.99321e+04 -9.35651e+04 Temperature Pressure (bar) Constr. rmsd 2.93158e+02 2.32930e+01 1.98330e-04 DD step 147814999 load imb.: force 22.6% Step Time Lambda 147815000 2956300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92290e+03 1.17470e+04 1.84641e+01 5.66631e+01 -8.90825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37219e+04 -1.50167e+04 -1.23076e+05 3.09579e+04 -9.21182e+04 Temperature Pressure (bar) Constr. rmsd 3.03205e+02 -2.56155e+01 2.02530e-04 DD step 147819999 load imb.: force 21.0% Step Time Lambda 147820000 2956400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18866e+03 1.18840e+04 3.25129e+01 7.90977e+01 -8.93962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.49880e+04 -1.23189e+05 3.07089e+04 -9.24797e+04 Temperature Pressure (bar) Constr. rmsd 3.00766e+02 4.95100e+01 1.98823e-04 DD step 147824999 load imb.: force 23.7% Step Time Lambda 147825000 2956500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96902e+03 1.20351e+04 3.03917e+01 5.38238e+01 -8.96201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47454e+04 -1.52161e+04 -1.24493e+05 3.02913e+04 -9.42019e+04 Temperature Pressure (bar) Constr. rmsd 2.96677e+02 -7.23484e+00 1.87679e-04 DD step 147829999 load imb.: force 21.0% Step Time Lambda 147830000 2956600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77390e+03 1.20455e+04 1.27301e+01 5.25584e+01 -8.88218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41510e+04 -1.49450e+04 -1.23033e+05 3.05298e+04 -9.25034e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 2.28752e+01 2.06398e-04 DD step 147834999 load imb.: force 22.2% Step Time Lambda 147835000 2956700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42884e+03 1.18000e+04 2.55887e+01 5.01675e+01 -8.98030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36331e+04 -1.50388e+04 -1.23170e+05 3.02997e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 7.63412e+01 1.87835e-04 DD step 147839999 load imb.: force 19.3% Step Time Lambda 147840000 2956800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06542e+03 1.20903e+04 1.58927e+01 6.08397e+01 -8.95965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39317e+04 -1.51160e+04 -1.23412e+05 3.03340e+04 -9.30777e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 -1.71809e+01 1.96063e-04 DD step 147844999 load imb.: force 23.7% Step Time Lambda 147845000 2956900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30646e+03 1.19829e+04 8.47958e+00 6.32615e+01 -8.99912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37258e+04 -1.51026e+04 -1.23459e+05 3.04880e+04 -9.29706e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 -1.46568e+02 1.95344e-04 DD step 147849999 load imb.: force 19.0% Step Time Lambda 147850000 2957000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20629e+03 1.20022e+04 2.31025e+01 4.89295e+01 -8.94481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42213e+04 -1.49885e+04 -1.23377e+05 3.04190e+04 -9.29584e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 5.95374e+01 2.05741e-04 DD step 147854999 load imb.: force 21.0% Step Time Lambda 147855000 2957100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13465e+03 1.21343e+04 1.44809e+01 6.24288e+01 -8.92149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44797e+04 -1.52826e+04 -1.23631e+05 3.00818e+04 -9.35495e+04 Temperature Pressure (bar) Constr. rmsd 2.94624e+02 -8.07088e+01 1.85050e-04 DD step 147859999 load imb.: force 23.3% Step Time Lambda 147860000 2957200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05099e+03 1.18999e+04 1.65547e+01 6.66236e+01 -8.91083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.50298e+04 -1.23344e+05 3.06366e+04 -9.27074e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 -8.69287e+00 1.89246e-04 DD step 147864999 load imb.: force 22.4% Step Time Lambda 147865000 2957300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94712e+03 1.18251e+04 1.46576e+01 5.30497e+01 -8.92340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39040e+04 -1.49398e+04 -1.23238e+05 3.02832e+04 -9.29546e+04 Temperature Pressure (bar) Constr. rmsd 2.96597e+02 6.41666e+01 1.91339e-04 DD step 147869999 load imb.: force 20.6% Step Time Lambda 147870000 2957400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10119e+03 1.20347e+04 1.22132e+01 5.29602e+01 -8.90341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40064e+04 -1.51108e+04 -1.22950e+05 3.06712e+04 -9.22790e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 -8.93080e+00 1.93272e-04 DD step 147874999 load imb.: force 21.1% Step Time Lambda 147875000 2957500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19369e+03 1.19341e+04 2.31571e+01 5.99477e+01 -8.84619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41435e+04 -1.51462e+04 -1.22541e+05 3.09959e+04 -9.15448e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 2.25350e+01 2.14486e-04 DD step 147879999 load imb.: force 24.9% Step Time Lambda 147880000 2957600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21172e+03 1.19187e+04 2.49484e+01 4.77854e+01 -8.88794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37453e+04 -1.51192e+04 -1.22541e+05 3.05547e+04 -9.19860e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -3.22080e+01 2.05628e-04 DD step 147884999 load imb.: force 18.6% Step Time Lambda 147885000 2957700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07609e+03 1.18082e+04 1.58815e+01 5.03100e+01 -8.88247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38517e+04 -1.48711e+04 -1.22597e+05 3.05867e+04 -9.20104e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -1.05371e+02 1.96557e-04 DD step 147889999 load imb.: force 22.8% Step Time Lambda 147890000 2957800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02992e+03 1.19013e+04 1.99768e+01 5.11204e+01 -8.88011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40059e+04 -1.50825e+04 -1.22887e+05 3.14171e+04 -9.14702e+04 Temperature Pressure (bar) Constr. rmsd 3.07703e+02 2.85422e+01 2.00205e-04 DD step 147894999 load imb.: force 21.6% Step Time Lambda 147895000 2957900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01409e+03 1.17567e+04 1.53501e+01 6.03279e+01 -8.94262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35654e+04 -1.49716e+04 -1.23117e+05 3.05749e+04 -9.25418e+04 Temperature Pressure (bar) Constr. rmsd 2.99454e+02 2.78993e+01 1.95532e-04 DD step 147899999 load imb.: force 21.4% Step Time Lambda 147900000 2958000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04044e+03 1.18625e+04 9.12838e+00 6.98886e+01 -8.94777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44129e+04 -1.50531e+04 -1.23962e+05 3.09285e+04 -9.30332e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 7.59869e+01 1.81837e-04 DD step 147904999 load imb.: force 23.1% Step Time Lambda 147905000 2958100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94970e+03 1.18813e+04 2.44185e+01 6.05671e+01 -8.91962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39335e+04 -1.49744e+04 -1.23188e+05 3.09056e+04 -9.22825e+04 Temperature Pressure (bar) Constr. rmsd 3.02693e+02 -3.56632e+01 1.99835e-04 DD step 147909999 load imb.: force 22.5% Step Time Lambda 147910000 2958200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11121e+03 1.18477e+04 1.19953e+01 6.72006e+01 -8.89533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47110e+04 -1.50429e+04 -1.23669e+05 3.09142e+04 -9.27550e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 1.46171e+01 1.86191e-04 DD step 147914999 load imb.: force 20.5% Step Time Lambda 147915000 2958300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19272e+03 1.19455e+04 1.64230e+01 5.84419e+01 -8.92375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43492e+04 -1.50049e+04 -1.23379e+05 3.03384e+04 -9.30402e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 6.12990e+01 1.98149e-04 DD step 147919999 load imb.: force 24.3% Step Time Lambda 147920000 2958400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13982e+03 1.19813e+04 1.53703e+01 6.44662e+01 -8.96477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39559e+04 -1.50061e+04 -1.23409e+05 3.06676e+04 -9.27411e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 2.61723e+01 1.96185e-04 DD step 147924999 load imb.: force 23.0% Step Time Lambda 147925000 2958500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96618e+03 1.20904e+04 1.15520e+01 5.51381e+01 -8.89036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39021e+04 -1.49932e+04 -1.22676e+05 3.05726e+04 -9.21030e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 2.66982e+01 2.05697e-04 DD step 147929999 load imb.: force 20.0% Step Time Lambda 147930000 2958600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00117e+03 1.19994e+04 1.60879e+01 5.82779e+01 -8.93066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43807e+04 -1.48797e+04 -1.23492e+05 3.11552e+04 -9.23369e+04 Temperature Pressure (bar) Constr. rmsd 3.05137e+02 5.99042e+01 2.00081e-04 DD step 147934999 load imb.: force 22.8% Step Time Lambda 147935000 2958700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15322e+03 1.19453e+04 1.04244e+01 5.35694e+01 -8.89935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38194e+04 -1.50893e+04 -1.22740e+05 3.08581e+04 -9.18816e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 -3.96824e+01 1.89257e-04 DD step 147939999 load imb.: force 21.9% Step Time Lambda 147940000 2958800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05359e+03 1.19516e+04 4.14502e+01 5.14588e+01 -8.97231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41787e+04 -1.52281e+04 -1.24032e+05 3.05435e+04 -9.34883e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 -4.51447e+01 1.95279e-04 DD step 147944999 load imb.: force 21.0% Step Time Lambda 147945000 2958900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97898e+03 1.16083e+04 2.19793e+01 5.56569e+01 -8.94957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35077e+04 -1.49342e+04 -1.23273e+05 3.08368e+04 -9.24359e+04 Temperature Pressure (bar) Constr. rmsd 3.02019e+02 5.76868e+01 1.96219e-04 DD step 147949999 load imb.: force 20.2% Step Time Lambda 147950000 2959000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02891e+03 1.21004e+04 2.33778e+01 7.30982e+01 -8.94272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44571e+04 -1.50537e+04 -1.23712e+05 3.04268e+04 -9.32853e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 6.40029e+01 1.93153e-04 DD step 147954999 load imb.: force 21.3% Step Time Lambda 147955000 2959100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03759e+03 1.18312e+04 2.54819e+01 6.23104e+01 -8.92006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43868e+04 -1.50418e+04 -1.23673e+05 3.12923e+04 -9.23805e+04 Temperature Pressure (bar) Constr. rmsd 3.06480e+02 7.22118e+00 2.06492e-04 DD step 147959999 load imb.: force 22.6% Step Time Lambda 147960000 2959200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87372e+03 1.21046e+04 2.23125e+01 6.54534e+01 -8.96830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48465e+04 -1.51355e+04 -1.24599e+05 3.03940e+04 -9.42049e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 9.70890e+00 1.90049e-04 DD step 147964999 load imb.: force 22.4% Step Time Lambda 147965000 2959300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98814e+03 1.19597e+04 1.70715e+01 3.91943e+01 -8.92412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37573e+04 -1.49963e+04 -1.22991e+05 3.04185e+04 -9.25722e+04 Temperature Pressure (bar) Constr. rmsd 2.97922e+02 6.09420e+01 2.10022e-04 DD step 147969999 load imb.: force 23.1% Step Time Lambda 147970000 2959400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14730e+03 1.17856e+04 2.88953e+01 5.57191e+01 -8.95880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35444e+04 -1.49017e+04 -1.23017e+05 3.08529e+04 -9.21637e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 7.72047e+01 2.05564e-04 DD step 147974999 load imb.: force 22.9% Step Time Lambda 147975000 2959500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78935e+03 1.20010e+04 1.13443e+01 8.35591e+01 -8.91589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41447e+04 -1.49654e+04 -1.23384e+05 3.06678e+04 -9.27159e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -4.50763e+01 1.92302e-04 DD step 147979999 load imb.: force 20.3% Step Time Lambda 147980000 2959600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16418e+03 1.20398e+04 1.91273e+01 4.83965e+01 -8.97390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38523e+04 -1.49680e+04 -1.23288e+05 3.06521e+04 -9.26356e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 -1.30056e+01 2.03945e-04 DD step 147984999 load imb.: force 19.8% Step Time Lambda 147985000 2959700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98877e+03 1.21090e+04 1.49213e+01 6.39956e+01 -8.91725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43224e+04 -1.51619e+04 -1.23480e+05 3.09609e+04 -9.25194e+04 Temperature Pressure (bar) Constr. rmsd 3.03234e+02 4.46380e+01 1.93395e-04 DD step 147989999 load imb.: force 20.5% Step Time Lambda 147990000 2959800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90913e+03 1.20555e+04 1.78672e+01 6.76464e+01 -8.92557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43990e+04 -1.51106e+04 -1.23715e+05 3.02089e+04 -9.35063e+04 Temperature Pressure (bar) Constr. rmsd 2.95869e+02 -2.01117e+01 2.03401e-04 DD step 147994999 load imb.: force 24.3% Step Time Lambda 147995000 2959900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98215e+03 1.20234e+04 4.92110e+00 7.04778e+01 -8.97555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42124e+04 -1.50679e+04 -1.23955e+05 3.05598e+04 -9.33951e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 -7.58761e+01 1.85975e-04 DD step 147999999 load imb.: force 21.1% Step Time Lambda 148000000 2960000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07099e+03 1.18250e+04 1.60818e+01 6.25030e+01 -8.96681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39167e+04 -1.49695e+04 -1.23580e+05 3.07145e+04 -9.28651e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 8.21590e+00 1.98346e-04 DD step 148004999 load imb.: force 20.2% Step Time Lambda 148005000 2960100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96694e+03 1.20198e+04 2.13073e+01 8.42527e+01 -8.89756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41402e+04 -1.49523e+04 -1.22976e+05 3.09759e+04 -9.20000e+04 Temperature Pressure (bar) Constr. rmsd 3.03381e+02 2.46971e+01 2.00731e-04 DD step 148009999 load imb.: force 20.6% Step Time Lambda 148010000 2960200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97536e+03 1.18613e+04 1.44820e+01 4.47168e+01 -8.91635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38974e+04 -1.50988e+04 -1.23264e+05 3.01084e+04 -9.31554e+04 Temperature Pressure (bar) Constr. rmsd 2.94885e+02 3.32428e+00 1.89847e-04 DD step 148014999 load imb.: force 20.9% Step Time Lambda 148015000 2960300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21995e+03 1.18147e+04 3.38203e+01 8.60769e+01 -8.91674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38654e+04 -1.50492e+04 -1.22927e+05 3.03305e+04 -9.25970e+04 Temperature Pressure (bar) Constr. rmsd 2.97060e+02 -3.43785e+01 1.98724e-04 DD step 148019999 load imb.: force 20.1% Step Time Lambda 148020000 2960400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98775e+03 1.18122e+04 2.21392e+01 6.37870e+01 -8.94259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41894e+04 -1.49187e+04 -1.23648e+05 3.04634e+04 -9.31847e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 7.52838e+01 1.86566e-04 DD step 148024999 load imb.: force 21.3% Step Time Lambda 148025000 2960500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96126e+03 1.17953e+04 1.52893e+01 6.55387e+01 -8.93900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38366e+04 -1.49241e+04 -1.23313e+05 3.04405e+04 -9.28728e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 5.35068e+01 1.88808e-04 DD step 148029999 load imb.: force 25.4% Step Time Lambda 148030000 2960600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07942e+03 1.16341e+04 6.51355e+00 7.73900e+01 -8.94441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35179e+04 -1.48812e+04 -1.23046e+05 3.07586e+04 -9.22871e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 7.58301e+00 1.93291e-04 DD step 148034999 load imb.: force 22.0% Step Time Lambda 148035000 2960700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11364e+03 1.21006e+04 2.41543e+01 6.18283e+01 -8.95103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41306e+04 -1.51229e+04 -1.23464e+05 3.07329e+04 -9.27307e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 -7.02626e+00 2.03616e-04 DD step 148039999 load imb.: force 22.1% Step Time Lambda 148040000 2960800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17029e+03 1.18309e+04 1.51995e+01 6.14742e+01 -8.91868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43826e+04 -1.50923e+04 -1.23584e+05 3.06852e+04 -9.28987e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 -2.57454e+01 1.94514e-04 DD step 148044999 load imb.: force 21.9% Step Time Lambda 148045000 2960900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19756e+03 1.18320e+04 1.05696e+01 6.32207e+01 -8.90427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34545e+04 -1.50486e+04 -1.22442e+05 3.09804e+04 -9.14620e+04 Temperature Pressure (bar) Constr. rmsd 3.03426e+02 -9.94668e+00 1.95406e-04 DD step 148049999 load imb.: force 22.5% Step Time Lambda 148050000 2961000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00129e+03 1.18644e+04 3.22226e+01 7.96184e+01 -8.88031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42908e+04 -1.50688e+04 -1.23185e+05 3.04205e+04 -9.27646e+04 Temperature Pressure (bar) Constr. rmsd 2.97942e+02 4.23533e+01 1.82822e-04 DD step 148054999 load imb.: force 25.1% Step Time Lambda 148055000 2961100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98074e+03 1.18349e+04 2.46661e+01 6.27694e+01 -8.90729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43349e+04 -1.49847e+04 -1.23490e+05 3.02209e+04 -9.32686e+04 Temperature Pressure (bar) Constr. rmsd 2.95987e+02 -2.02970e+01 1.92733e-04 DD step 148059999 load imb.: force 21.8% Step Time Lambda 148060000 2961200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02244e+03 1.18955e+04 7.37455e+00 7.55708e+01 -8.91960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39968e+04 -1.51020e+04 -1.23294e+05 3.03867e+04 -9.29073e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -7.23266e+01 1.98104e-04 DD step 148064999 load imb.: force 18.6% Step Time Lambda 148065000 2961300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08583e+03 1.18399e+04 1.15592e+01 3.69184e+01 -8.90640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37891e+04 -1.49958e+04 -1.22875e+05 3.06602e+04 -9.22145e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 1.03308e+02 2.08496e-04 DD step 148069999 load imb.: force 26.0% Step Time Lambda 148070000 2961400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91943e+03 1.19594e+04 1.88827e+01 4.72561e+01 -8.89912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41562e+04 -1.49960e+04 -1.23198e+05 3.03387e+04 -9.28597e+04 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 -6.84513e+01 1.93847e-04 DD step 148074999 load imb.: force 20.4% Step Time Lambda 148075000 2961500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17866e+03 1.19431e+04 1.49352e+01 6.27448e+01 -8.99664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42615e+04 -1.50854e+04 -1.24114e+05 3.06972e+04 -9.34166e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -2.02123e+01 2.02538e-04 DD step 148079999 load imb.: force 21.9% Step Time Lambda 148080000 2961600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07903e+03 1.18841e+04 1.44961e+01 7.31568e+01 -8.85993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37491e+04 -1.49655e+04 -1.22263e+05 3.09770e+04 -9.12861e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 6.00365e+00 1.92581e-04 DD step 148084999 load imb.: force 21.2% Step Time Lambda 148085000 2961700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93166e+03 1.18686e+04 1.13778e+01 8.02188e+01 -8.98101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36881e+04 -1.50232e+04 -1.23630e+05 3.13166e+04 -9.23130e+04 Temperature Pressure (bar) Constr. rmsd 3.06718e+02 -1.62130e+01 1.94477e-04 DD step 148089999 load imb.: force 25.4% Step Time Lambda 148090000 2961800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08288e+03 1.18027e+04 1.72951e+01 5.70432e+01 -8.93879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36471e+04 -1.49241e+04 -1.22999e+05 3.04878e+04 -9.25115e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 -1.97843e+01 1.99025e-04 DD step 148094999 load imb.: force 19.9% Step Time Lambda 148095000 2961900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02285e+03 1.17364e+04 2.94143e+01 5.13860e+01 -8.93864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42568e+04 -1.48529e+04 -1.23656e+05 3.07261e+04 -9.29299e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 -7.42295e+01 1.99564e-04 DD step 148099999 load imb.: force 23.0% Step Time Lambda 148100000 2962000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10180e+03 1.18291e+04 1.83810e+01 4.17091e+01 -8.91315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34074e+04 -1.49907e+04 -1.22539e+05 3.03354e+04 -9.22033e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 -7.92832e+01 2.06022e-04 DD step 148104999 load imb.: force 24.9% Step Time Lambda 148105000 2962100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13388e+03 1.19194e+04 1.00242e+01 7.49732e+01 -8.95597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33462e+04 -1.49842e+04 -1.22752e+05 3.04290e+04 -9.23229e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 2.58890e+01 1.99039e-04 DD step 148109999 load imb.: force 22.2% Step Time Lambda 148110000 2962200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04783e+03 1.18134e+04 2.36603e+01 5.00025e+01 -8.99162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38133e+04 -1.50487e+04 -1.23843e+05 3.07432e+04 -9.31001e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 -4.61102e+00 2.00358e-04 DD step 148114999 load imb.: force 23.2% Step Time Lambda 148115000 2962300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12742e+03 1.20789e+04 2.42734e+01 5.63932e+01 -8.92068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44120e+04 -1.50994e+04 -1.23431e+05 3.04632e+04 -9.29679e+04 Temperature Pressure (bar) Constr. rmsd 2.98360e+02 7.58321e+01 2.01381e-04 DD step 148119999 load imb.: force 23.0% Step Time Lambda 148120000 2962400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99452e+03 1.21596e+04 2.34402e+01 5.59051e+01 -8.95303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42512e+04 -1.50292e+04 -1.23577e+05 3.06710e+04 -9.29062e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 -7.20074e+00 1.81569e-04 DD step 148124999 load imb.: force 21.7% Step Time Lambda 148125000 2962500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92679e+03 1.18136e+04 2.48971e+01 4.43050e+01 -8.93427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.50358e+04 -1.23853e+05 3.08277e+04 -9.30255e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 -5.57616e+01 2.04014e-04 DD step 148129999 load imb.: force 21.3% Step Time Lambda 148130000 2962600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88499e+03 1.19878e+04 1.50744e+01 5.61147e+01 -8.93857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46528e+04 -1.50000e+04 -1.24095e+05 3.06277e+04 -9.34669e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 6.02194e+01 1.94263e-04 DD step 148134999 load imb.: force 23.9% Step Time Lambda 148135000 2962700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95820e+03 1.17926e+04 2.12111e+01 5.45730e+01 -8.95420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36374e+04 -1.49720e+04 -1.23325e+05 3.07814e+04 -9.25436e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 4.06889e+01 1.95740e-04 DD step 148139999 load imb.: force 18.8% Step Time Lambda 148140000 2962800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01500e+03 1.17986e+04 1.63590e+01 6.27640e+01 -8.96013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34572e+04 -1.50153e+04 -1.23181e+05 3.06069e+04 -9.25742e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 -1.59949e+00 2.01733e-04 DD step 148144999 load imb.: force 21.3% Step Time Lambda 148145000 2962900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98374e+03 1.18395e+04 3.54110e+00 4.98196e+01 -8.91284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39831e+04 -1.50342e+04 -1.23269e+05 3.09270e+04 -9.23422e+04 Temperature Pressure (bar) Constr. rmsd 3.02902e+02 -2.23797e+01 1.96843e-04 DD step 148149999 load imb.: force 25.3% Step Time Lambda 148150000 2963000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19078e+03 1.21392e+04 2.35098e+01 5.11315e+01 -8.93636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41456e+04 -1.51726e+04 -1.23277e+05 3.04110e+04 -9.28661e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 -5.24242e+01 1.92924e-04 DD step 148154999 load imb.: force 24.1% Step Time Lambda 148155000 2963100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03541e+03 1.18578e+04 2.52830e+01 6.55298e+01 -8.94090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37885e+04 -1.50378e+04 -1.23251e+05 3.06462e+04 -9.26052e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 5.85422e+01 1.95851e-04 Writing checkpoint, step 148156045 at Mon Apr 6 18:01:50 2015 DD step 148159999 load imb.: force 25.4% Step Time Lambda 148160000 2963200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96241e+03 1.18081e+04 1.58305e+01 6.13361e+01 -8.94250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36713e+04 -1.50019e+04 -1.23251e+05 3.04401e+04 -9.28104e+04 Temperature Pressure (bar) Constr. rmsd 2.98133e+02 8.04825e+01 1.96773e-04 DD step 148164999 load imb.: force 20.9% Step Time Lambda 148165000 2963300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22531e+03 1.20446e+04 2.06678e+01 5.52641e+01 -8.99103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42675e+04 -1.52196e+04 -1.24052e+05 3.05731e+04 -9.34786e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 -1.44281e+01 2.06618e-04 DD step 148169999 load imb.: force 21.7% Step Time Lambda 148170000 2963400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28167e+03 1.18887e+04 2.91439e+01 7.12657e+01 -8.93281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38674e+04 -1.50492e+04 -1.22974e+05 3.07415e+04 -9.22324e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 -4.46180e+01 1.94920e-04 DD step 148174999 load imb.: force 21.5% Step Time Lambda 148175000 2963500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13434e+03 1.18197e+04 3.02169e+01 5.19065e+01 -8.86372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34280e+04 -1.50165e+04 -1.22045e+05 3.08912e+04 -9.11543e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 1.50401e+01 1.90128e-04 DD step 148179999 load imb.: force 21.7% Step Time Lambda 148180000 2963600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00042e+03 1.19323e+04 1.41867e+01 5.70788e+01 -8.91474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39372e+04 -1.50559e+04 -1.23137e+05 3.07288e+04 -9.24078e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 4.74771e+01 1.94833e-04 DD step 148184999 load imb.: force 20.3% Step Time Lambda 148185000 2963700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11693e+03 1.19870e+04 3.02462e+01 8.85466e+01 -8.93354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43395e+04 -1.51277e+04 -1.23580e+05 3.08940e+04 -9.26858e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 2.07697e+01 1.96993e-04 DD step 148189999 load imb.: force 21.5% Step Time Lambda 148190000 2963800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87214e+03 1.21219e+04 2.39303e+01 6.93402e+01 -8.89061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44365e+04 -1.50178e+04 -1.23273e+05 3.06277e+04 -9.26453e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 1.44648e+01 2.01248e-04 DD step 148194999 load imb.: force 20.1% Step Time Lambda 148195000 2963900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07255e+03 1.21098e+04 2.14497e+01 5.37779e+01 -8.93589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41384e+04 -1.52081e+04 -1.23448e+05 3.05122e+04 -9.29356e+04 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 2.64469e+01 1.99149e-04 DD step 148199999 load imb.: force 21.2% Step Time Lambda 148200000 2964000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93883e+03 1.17018e+04 2.10190e+01 6.95084e+01 -8.90197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30749e+04 -1.49214e+04 -1.22285e+05 3.05008e+04 -9.17839e+04 Temperature Pressure (bar) Constr. rmsd 2.98728e+02 -1.42316e+01 1.81174e-04 DD step 148204999 load imb.: force 23.8% Step Time Lambda 148205000 2964100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09999e+03 1.18501e+04 1.72112e+01 5.32716e+01 -8.90902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36656e+04 -1.49913e+04 -1.22726e+05 3.05790e+04 -9.21474e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 7.76494e+01 2.01695e-04 DD step 148209999 load imb.: force 19.3% Step Time Lambda 148210000 2964200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01971e+03 1.18924e+04 1.33607e+01 5.66067e+01 -8.93520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37805e+04 -1.48851e+04 -1.23035e+05 3.04663e+04 -9.25692e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 1.13441e+01 2.05082e-04 DD step 148214999 load imb.: force 21.5% Step Time Lambda 148215000 2964300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09617e+03 1.19922e+04 1.96333e+01 6.73354e+01 -8.90346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43457e+04 -1.50485e+04 -1.23254e+05 3.06589e+04 -9.25946e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 1.99846e+00 1.89773e-04 DD step 148219999 load imb.: force 23.1% Step Time Lambda 148220000 2964400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13401e+03 1.19603e+04 2.59503e+01 5.99300e+01 -8.91790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40527e+04 -1.50359e+04 -1.23087e+05 3.10286e+04 -9.20589e+04 Temperature Pressure (bar) Constr. rmsd 3.03898e+02 -7.11294e+01 2.00156e-04 DD step 148224999 load imb.: force 20.3% Step Time Lambda 148225000 2964500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98710e+03 1.20033e+04 1.43438e+01 5.77406e+01 -8.92033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41022e+04 -1.50395e+04 -1.23282e+05 3.07331e+04 -9.25493e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -1.19002e+01 1.93137e-04 DD step 148229999 load imb.: force 21.3% Step Time Lambda 148230000 2964600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99445e+03 1.21767e+04 1.84007e+01 5.92427e+01 -8.89418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46353e+04 -1.51644e+04 -1.23493e+05 3.06214e+04 -9.28713e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 4.09229e+01 1.94532e-04 DD step 148234999 load imb.: force 23.7% Step Time Lambda 148235000 2964700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21606e+03 1.16079e+04 2.39342e+01 5.78849e+01 -8.95187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29206e+04 -1.49706e+04 -1.22504e+05 3.04310e+04 -9.20730e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 -3.51947e+01 1.97633e-04 DD step 148239999 load imb.: force 19.3% Step Time Lambda 148240000 2964800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07547e+03 1.19066e+04 2.22383e+01 5.31927e+01 -8.90167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36298e+04 -1.49900e+04 -1.22579e+05 3.04778e+04 -9.21011e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 7.69452e+01 2.03745e-04 DD step 148244999 load imb.: force 19.9% Step Time Lambda 148245000 2964900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98801e+03 1.16692e+04 1.05443e+01 5.89927e+01 -8.92265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37807e+04 -1.48702e+04 -1.23151e+05 3.04202e+04 -9.27305e+04 Temperature Pressure (bar) Constr. rmsd 2.97939e+02 6.95366e+01 1.98386e-04 DD step 148249999 load imb.: force 18.4% Step Time Lambda 148250000 2965000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03304e+03 1.19245e+04 2.93586e+01 6.29813e+01 -8.91576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37827e+04 -1.50904e+04 -1.22981e+05 3.09964e+04 -9.19844e+04 Temperature Pressure (bar) Constr. rmsd 3.03582e+02 5.10221e+01 2.01460e-04 DD step 148254999 load imb.: force 23.6% Step Time Lambda 148255000 2965100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05140e+03 1.20064e+04 1.57877e+01 6.04440e+01 -8.94265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44139e+04 -1.50675e+04 -1.23774e+05 3.03340e+04 -9.34398e+04 Temperature Pressure (bar) Constr. rmsd 2.97095e+02 -3.97495e+00 1.96435e-04 DD step 148259999 load imb.: force 22.1% Step Time Lambda 148260000 2965200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11414e+03 1.18199e+04 8.37783e+00 8.53464e+01 -8.85985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40915e+04 -1.49726e+04 -1.22635e+05 3.04168e+04 -9.22180e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 1.88508e+01 1.85702e-04 DD step 148264999 load imb.: force 21.5% Step Time Lambda 148265000 2965300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19453e+03 1.21401e+04 9.14327e+00 7.51308e+01 -8.98825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.52612e+04 -1.24269e+05 3.07560e+04 -9.35129e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 2.47883e+01 1.89005e-04 DD step 148269999 load imb.: force 19.2% Step Time Lambda 148270000 2965400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09296e+03 1.15898e+04 1.52155e+01 4.63274e+01 -8.87228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32054e+04 -1.49825e+04 -1.22166e+05 3.03091e+04 -9.18572e+04 Temperature Pressure (bar) Constr. rmsd 2.96850e+02 7.30697e+01 2.09362e-04 DD step 148274999 load imb.: force 25.3% Step Time Lambda 148275000 2965500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87361e+03 1.19547e+04 1.55719e+01 6.74802e+01 -8.91622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40286e+04 -1.49653e+04 -1.23245e+05 3.05095e+04 -9.27352e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 3.03814e+01 1.87396e-04 DD step 148279999 load imb.: force 23.0% Step Time Lambda 148280000 2965600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06484e+03 1.19279e+04 1.44680e+01 8.05308e+01 -8.92584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38541e+04 -1.50604e+04 -1.23085e+05 3.06448e+04 -9.24403e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 -8.14285e-01 2.03352e-04 DD step 148284999 load imb.: force 20.4% Step Time Lambda 148285000 2965700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94507e+03 1.17781e+04 1.29480e+01 6.68330e+01 -8.89096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38450e+04 -1.49344e+04 -1.22886e+05 3.04405e+04 -9.24456e+04 Temperature Pressure (bar) Constr. rmsd 2.98138e+02 4.31741e+01 1.99525e-04 DD step 148289999 load imb.: force 22.3% Step Time Lambda 148290000 2965800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08163e+03 1.17906e+04 2.33966e+01 7.56724e+01 -8.93005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41743e+04 -1.49062e+04 -1.23410e+05 3.10338e+04 -9.23759e+04 Temperature Pressure (bar) Constr. rmsd 3.03948e+02 9.03487e+01 2.09328e-04 DD step 148294999 load imb.: force 21.8% Step Time Lambda 148295000 2965900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99119e+03 1.17655e+04 1.89791e+01 5.90749e+01 -8.90488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.48842e+04 -1.22894e+05 3.01770e+04 -9.27170e+04 Temperature Pressure (bar) Constr. rmsd 2.95557e+02 2.25908e+01 1.87348e-04 DD step 148299999 load imb.: force 23.2% Step Time Lambda 148300000 2966000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23167e+03 1.18627e+04 8.25146e+00 8.11500e+01 -8.91099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39514e+04 -1.51834e+04 -1.23061e+05 3.07496e+04 -9.23114e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -2.42692e+01 2.01175e-04 DD step 148304999 load imb.: force 24.1% Step Time Lambda 148305000 2966100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27227e+03 1.19750e+04 1.91902e+01 5.28323e+01 -8.94002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41995e+04 -1.51457e+04 -1.23426e+05 3.04808e+04 -9.29453e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 -9.66749e+00 2.02233e-04 DD step 148309999 load imb.: force 20.3% Step Time Lambda 148310000 2966200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15654e+03 1.20077e+04 1.58340e+01 5.16931e+01 -8.96812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41495e+04 -1.51633e+04 -1.23762e+05 3.10679e+04 -9.26944e+04 Temperature Pressure (bar) Constr. rmsd 3.04282e+02 -1.79783e+02 2.17678e-04 DD step 148314999 load imb.: force 20.1% Step Time Lambda 148315000 2966300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19141e+03 1.18991e+04 2.33424e+01 4.40936e+01 -8.96984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42676e+04 -1.50519e+04 -1.23860e+05 3.12563e+04 -9.26036e+04 Temperature Pressure (bar) Constr. rmsd 3.06127e+02 6.88449e+01 2.00834e-04 DD step 148319999 load imb.: force 23.9% Step Time Lambda 148320000 2966400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01578e+03 1.20923e+04 2.14036e+01 8.57008e+01 -8.93723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43931e+04 -1.51977e+04 -1.23748e+05 3.06798e+04 -9.30682e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 -3.81416e+01 1.89388e-04 DD step 148324999 load imb.: force 24.6% Step Time Lambda 148325000 2966500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15235e+03 1.18908e+04 1.95060e+01 8.35886e+01 -8.93882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38032e+04 -1.50255e+04 -1.23071e+05 3.08790e+04 -9.21917e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 -1.79178e+01 1.98238e-04 DD step 148329999 load imb.: force 20.1% Step Time Lambda 148330000 2966600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98324e+03 1.17760e+04 1.06080e+01 6.28513e+01 -8.91475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35278e+04 -1.50419e+04 -1.22884e+05 3.04862e+04 -9.23983e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 4.58095e+01 2.13992e-04 DD step 148334999 load imb.: force 23.5% Step Time Lambda 148335000 2966700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09203e+03 1.19560e+04 1.52486e+01 7.06153e+01 -8.90069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39970e+04 -1.50200e+04 -1.22890e+05 3.02136e+04 -9.26763e+04 Temperature Pressure (bar) Constr. rmsd 2.95915e+02 -1.65089e+00 2.03122e-04 DD step 148339999 load imb.: force 23.8% Step Time Lambda 148340000 2966800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24275e+03 1.18307e+04 1.85421e+01 5.16491e+01 -8.96159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39935e+04 -1.51125e+04 -1.23578e+05 3.08769e+04 -9.27012e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 -1.25387e+01 2.02440e-04 DD step 148344999 load imb.: force 21.4% Step Time Lambda 148345000 2966900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92703e+03 1.20755e+04 1.45384e+01 8.45417e+01 -8.92619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42365e+04 -1.51941e+04 -1.23591e+05 3.00876e+04 -9.35033e+04 Temperature Pressure (bar) Constr. rmsd 2.94681e+02 5.58441e+00 2.01448e-04 DD step 148349999 load imb.: force 22.7% Step Time Lambda 148350000 2967000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15052e+03 1.17604e+04 7.71288e+00 5.82813e+01 -8.94669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39550e+04 -1.50670e+04 -1.23512e+05 3.07752e+04 -9.27367e+04 Temperature Pressure (bar) Constr. rmsd 3.01415e+02 4.20579e+01 2.02085e-04 DD step 148354999 load imb.: force 21.6% Step Time Lambda 148355000 2967100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97642e+03 1.15541e+04 1.49061e+01 8.48454e+01 -8.92094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32909e+04 -1.47763e+04 -1.22646e+05 3.06325e+04 -9.20139e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 5.86045e+01 1.94493e-04 DD step 148359999 load imb.: force 22.7% Step Time Lambda 148360000 2967200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12942e+03 1.21123e+04 2.21063e+01 4.98651e+01 -8.92041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41982e+04 -1.51136e+04 -1.23202e+05 3.04285e+04 -9.27738e+04 Temperature Pressure (bar) Constr. rmsd 2.98020e+02 9.75775e+01 2.03661e-04 DD step 148364999 load imb.: force 23.2% Step Time Lambda 148365000 2967300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06885e+03 1.18987e+04 7.46955e+00 7.16179e+01 -8.92598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40370e+04 -1.50718e+04 -1.23322e+05 3.09596e+04 -9.23624e+04 Temperature Pressure (bar) Constr. rmsd 3.03221e+02 1.43428e+01 1.99376e-04 DD step 148369999 load imb.: force 19.3% Step Time Lambda 148370000 2967400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05462e+03 1.17441e+04 1.52451e+01 4.36451e+01 -8.91464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33279e+04 -1.49010e+04 -1.22518e+05 3.02312e+04 -9.22865e+04 Temperature Pressure (bar) Constr. rmsd 2.96088e+02 -2.50724e+01 1.86550e-04 DD step 148374999 load imb.: force 18.5% Step Time Lambda 148375000 2967500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20268e+03 1.17107e+04 1.84858e+01 6.91752e+01 -9.02356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34865e+04 -1.48426e+04 -1.23564e+05 3.01816e+04 -9.33821e+04 Temperature Pressure (bar) Constr. rmsd 2.95602e+02 5.13118e+00 1.93923e-04 DD step 148379999 load imb.: force 20.5% Step Time Lambda 148380000 2967600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13531e+03 1.19394e+04 1.33591e+01 5.05802e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35411e+04 -1.50283e+04 -1.22788e+05 3.10297e+04 -9.17587e+04 Temperature Pressure (bar) Constr. rmsd 3.03908e+02 -1.46888e+01 1.95022e-04 DD step 148384999 load imb.: force 21.6% Step Time Lambda 148385000 2967700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11025e+03 1.19371e+04 2.26618e+01 5.13429e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41517e+04 -1.50855e+04 -1.23204e+05 3.09396e+04 -9.22641e+04 Temperature Pressure (bar) Constr. rmsd 3.03026e+02 -2.69825e+01 1.94943e-04 DD step 148389999 load imb.: force 22.0% Step Time Lambda 148390000 2967800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03048e+03 1.18449e+04 3.23172e+01 7.21096e+01 -8.92580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31360e+04 -1.49371e+04 -1.22351e+05 3.02067e+04 -9.21448e+04 Temperature Pressure (bar) Constr. rmsd 2.95847e+02 -1.42436e+02 1.94790e-04 DD step 148394999 load imb.: force 23.7% Step Time Lambda 148395000 2967900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06049e+03 1.19334e+04 1.38413e+01 6.62060e+01 -8.95386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33627e+04 -1.49105e+04 -1.22738e+05 3.06719e+04 -9.20660e+04 Temperature Pressure (bar) Constr. rmsd 3.00404e+02 -2.60956e+01 1.92783e-04 DD step 148399999 load imb.: force 24.7% Step Time Lambda 148400000 2968000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90226e+03 1.20032e+04 1.27002e+01 5.85799e+01 -8.93024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41493e+04 -1.50633e+04 -1.23538e+05 3.06399e+04 -9.28985e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -1.58429e+01 1.94699e-04 DD step 148404999 load imb.: force 20.7% Step Time Lambda 148405000 2968100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94191e+03 1.20106e+04 1.10029e+01 6.16087e+01 -8.90269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43471e+04 -1.50471e+04 -1.23396e+05 2.99685e+04 -9.34274e+04 Temperature Pressure (bar) Constr. rmsd 2.93515e+02 1.63485e+01 1.91594e-04 DD step 148409999 load imb.: force 19.6% Step Time Lambda 148410000 2968200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05244e+03 1.17954e+04 3.13657e+01 5.87026e+01 -8.93347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35534e+04 -1.49662e+04 -1.22916e+05 3.10461e+04 -9.18704e+04 Temperature Pressure (bar) Constr. rmsd 3.04068e+02 6.43606e+01 2.05847e-04 DD step 148414999 load imb.: force 23.1% Step Time Lambda 148415000 2968300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88910e+03 1.17815e+04 1.60503e+01 8.42708e+01 -8.92804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40689e+04 -1.48229e+04 -1.23401e+05 3.02338e+04 -9.31675e+04 Temperature Pressure (bar) Constr. rmsd 2.96113e+02 2.80196e+00 1.94426e-04 DD step 148419999 load imb.: force 24.6% Step Time Lambda 148420000 2968400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03881e+03 1.21010e+04 2.51083e+01 5.66685e+01 -8.95337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46115e+04 -1.51013e+04 -1.24025e+05 3.03537e+04 -9.36712e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 -1.49318e+01 1.89725e-04 DD step 148424999 load imb.: force 20.8% Step Time Lambda 148425000 2968500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08850e+03 1.18130e+04 1.52202e+01 5.05101e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41170e+04 -1.49386e+04 -1.23295e+05 3.03563e+04 -9.29384e+04 Temperature Pressure (bar) Constr. rmsd 2.97313e+02 3.14412e+01 1.91523e-04 DD step 148429999 load imb.: force 22.3% Step Time Lambda 148430000 2968600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19095e+03 1.18566e+04 3.80124e+01 5.11901e+01 -8.92884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37908e+04 -1.50297e+04 -1.22972e+05 3.04548e+04 -9.25174e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 4.83251e+01 1.99578e-04 DD step 148434999 load imb.: force 20.8% Step Time Lambda 148435000 2968700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91411e+03 1.22146e+04 1.18714e+01 5.92249e+01 -8.94302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45895e+04 -1.52054e+04 -1.24025e+05 3.07263e+04 -9.32991e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 -3.31432e+00 1.95327e-04 DD step 148439999 load imb.: force 22.7% Step Time Lambda 148440000 2968800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03369e+03 1.20413e+04 1.80223e+01 5.97758e+01 -8.86867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38188e+04 -1.50992e+04 -1.22452e+05 3.05658e+04 -9.18861e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 6.14259e+01 1.87112e-04 DD step 148444999 load imb.: force 23.4% Step Time Lambda 148445000 2968900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94283e+03 1.15391e+04 2.17564e+01 5.49082e+01 -8.94632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39744e+04 -1.47640e+04 -1.23643e+05 3.04492e+04 -9.31939e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 5.16278e+01 1.87488e-04 DD step 148449999 load imb.: force 23.2% Step Time Lambda 148450000 2969000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08365e+03 1.19823e+04 1.34750e+01 5.13192e+01 -8.92385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.50404e+04 -1.23173e+05 3.11739e+04 -9.19995e+04 Temperature Pressure (bar) Constr. rmsd 3.05320e+02 -5.88135e+01 1.96883e-04 DD step 148454999 load imb.: force 24.5% Step Time Lambda 148455000 2969100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12189e+03 1.17860e+04 4.19633e+01 6.28871e+01 -8.92378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37473e+04 -1.51281e+04 -1.23100e+05 3.11476e+04 -9.19528e+04 Temperature Pressure (bar) Constr. rmsd 3.05063e+02 -7.08088e+01 1.96428e-04 DD step 148459999 load imb.: force 20.3% Step Time Lambda 148460000 2969200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04925e+03 1.15420e+04 2.31732e+01 5.61947e+01 -8.94308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35653e+04 -1.48954e+04 -1.23221e+05 3.05031e+04 -9.27178e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 4.56410e+01 1.93054e-04 DD step 148464999 load imb.: force 21.4% Step Time Lambda 148465000 2969300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14864e+03 1.18747e+04 1.41462e+01 7.22734e+01 -8.91859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40654e+04 -1.50729e+04 -1.23215e+05 3.05776e+04 -9.26370e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 9.19722e+01 2.03590e-04 DD step 148469999 load imb.: force 23.8% Step Time Lambda 148470000 2969400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07574e+03 1.21139e+04 2.63330e+01 9.58685e+01 -8.90104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47809e+04 -1.51332e+04 -1.23613e+05 3.11885e+04 -9.24242e+04 Temperature Pressure (bar) Constr. rmsd 3.05464e+02 1.39579e+02 1.99168e-04 DD step 148474999 load imb.: force 21.5% Step Time Lambda 148475000 2969500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92810e+03 1.19550e+04 1.10521e+01 8.63244e+01 -8.94865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43255e+04 -1.50696e+04 -1.23901e+05 3.09132e+04 -9.29880e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 1.05372e+01 2.07704e-04 DD step 148479999 load imb.: force 22.1% Step Time Lambda 148480000 2969600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95772e+03 1.20795e+04 3.39635e+01 6.11758e+01 -8.93452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40319e+04 -1.50781e+04 -1.23323e+05 3.02104e+04 -9.31125e+04 Temperature Pressure (bar) Constr. rmsd 2.95884e+02 -5.89593e+00 1.94970e-04 DD step 148484999 load imb.: force 25.6% Step Time Lambda 148485000 2969700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00361e+03 1.18931e+04 2.70887e+01 6.76462e+01 -8.89380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37894e+04 -1.50572e+04 -1.22793e+05 3.06522e+04 -9.21411e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 3.93950e+01 2.06303e-04 DD step 148489999 load imb.: force 21.5% Step Time Lambda 148490000 2969800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04209e+03 1.19836e+04 2.25370e+01 5.32962e+01 -8.88884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45485e+04 -1.50980e+04 -1.23433e+05 3.04755e+04 -9.29577e+04 Temperature Pressure (bar) Constr. rmsd 2.98481e+02 1.04639e+01 1.90120e-04 DD step 148494999 load imb.: force 21.0% Step Time Lambda 148495000 2969900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19599e+03 1.18827e+04 1.94428e+01 4.61735e+01 -8.98747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41249e+04 -1.50915e+04 -1.23947e+05 3.09983e+04 -9.29484e+04 Temperature Pressure (bar) Constr. rmsd 3.03601e+02 6.83001e+01 1.96048e-04 DD step 148499999 load imb.: force 23.5% Step Time Lambda 148500000 2970000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97718e+03 1.18098e+04 9.71861e+00 7.56878e+01 -8.98515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38421e+04 -1.48910e+04 -1.23712e+05 3.06312e+04 -9.30810e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 9.44202e+01 2.02294e-04 DD step 148504999 load imb.: force 21.2% Step Time Lambda 148505000 2970100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18916e+03 1.20235e+04 1.95181e+01 4.75932e+01 -8.91545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.51189e+04 -1.23492e+05 3.09272e+04 -9.25650e+04 Temperature Pressure (bar) Constr. rmsd 3.02904e+02 -6.16022e+01 1.95111e-04 DD step 148509999 load imb.: force 22.7% Step Time Lambda 148510000 2970200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95978e+03 1.19412e+04 1.32713e+01 5.44926e+01 -8.91341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40368e+04 -1.50627e+04 -1.23265e+05 3.06226e+04 -9.26423e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 -4.31828e+01 2.05381e-04 DD step 148514999 load imb.: force 25.4% Step Time Lambda 148515000 2970300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94790e+03 1.18374e+04 2.09145e+01 4.02183e+01 -8.96758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36809e+04 -1.50303e+04 -1.23541e+05 3.14670e+04 -9.20736e+04 Temperature Pressure (bar) Constr. rmsd 3.08191e+02 -5.04325e+01 2.00057e-04 DD step 148519999 load imb.: force 20.5% Step Time Lambda 148520000 2970400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97381e+03 1.21187e+04 1.84317e+01 6.05150e+01 -8.91758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43555e+04 -1.51953e+04 -1.23555e+05 3.05576e+04 -9.29975e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 -2.35639e+01 2.03177e-04 DD step 148524999 load imb.: force 20.7% Step Time Lambda 148525000 2970500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14762e+03 1.21505e+04 2.16982e+01 5.35118e+01 -8.96874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40572e+04 -1.50445e+04 -1.23416e+05 3.06861e+04 -9.27297e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 5.38850e+00 2.02823e-04 DD step 148529999 load imb.: force 23.8% Step Time Lambda 148530000 2970600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32538e+03 1.16500e+04 1.35806e+01 4.67405e+01 -8.90795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39654e+04 -1.50103e+04 -1.23019e+05 3.07271e+04 -9.22924e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 8.29204e+01 1.92533e-04 DD step 148534999 load imb.: force 23.3% Step Time Lambda 148535000 2970700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11459e+03 1.18779e+04 2.04756e+01 4.80527e+01 -8.89860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36131e+04 -1.49489e+04 -1.22487e+05 3.08463e+04 -9.16407e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 -1.50133e+01 2.16715e-04 DD step 148539999 load imb.: force 21.9% Step Time Lambda 148540000 2970800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00515e+03 1.20668e+04 1.42097e+01 6.57645e+01 -8.88176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44622e+04 -1.51415e+04 -1.23269e+05 3.06354e+04 -9.26340e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 -7.35207e+01 2.05115e-04 DD step 148544999 load imb.: force 19.9% Step Time Lambda 148545000 2970900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00601e+03 1.19867e+04 1.53334e+01 4.45706e+01 -8.93968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31073e+04 -1.50251e+04 -1.22477e+05 3.09665e+04 -9.15101e+04 Temperature Pressure (bar) Constr. rmsd 3.03289e+02 -6.48174e+01 2.07235e-04 DD step 148549999 load imb.: force 21.4% Step Time Lambda 148550000 2971000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02684e+03 1.19141e+04 1.41021e+01 4.91638e+01 -8.89893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42361e+04 -1.50204e+04 -1.23242e+05 3.00318e+04 -9.32098e+04 Temperature Pressure (bar) Constr. rmsd 2.94135e+02 -1.98563e+01 1.91636e-04 DD step 148554999 load imb.: force 22.9% Step Time Lambda 148555000 2971100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01630e+03 1.20678e+04 2.00416e+01 5.39093e+01 -8.94796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39538e+04 -1.51384e+04 -1.23414e+05 3.02093e+04 -9.32045e+04 Temperature Pressure (bar) Constr. rmsd 2.95873e+02 -5.06430e+01 1.97101e-04 DD step 148559999 load imb.: force 21.0% Step Time Lambda 148560000 2971200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03848e+03 1.19224e+04 2.80575e+01 4.37849e+01 -8.95352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40232e+04 -1.50627e+04 -1.23588e+05 3.09104e+04 -9.26779e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 -1.63847e+01 2.01249e-04 DD step 148564999 load imb.: force 20.2% Step Time Lambda 148565000 2971300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02358e+03 1.18559e+04 1.30268e+01 4.63875e+01 -8.91266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36348e+04 -1.48788e+04 -1.22701e+05 3.08228e+04 -9.18785e+04 Temperature Pressure (bar) Constr. rmsd 3.01882e+02 2.56491e+01 2.01313e-04 DD step 148569999 load imb.: force 20.8% Step Time Lambda 148570000 2971400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04372e+03 1.17345e+04 2.02142e+01 5.96496e+01 -8.90402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37527e+04 -1.49627e+04 -1.22898e+05 3.05735e+04 -9.23240e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 -5.27571e+01 1.86143e-04 DD step 148574999 load imb.: force 23.0% Step Time Lambda 148575000 2971500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93826e+03 1.16936e+04 1.11991e+01 5.37155e+01 -8.92679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.49149e+04 -1.23777e+05 3.02235e+04 -9.35537e+04 Temperature Pressure (bar) Constr. rmsd 2.96013e+02 2.36242e+01 1.81343e-04 DD step 148579999 load imb.: force 20.5% Step Time Lambda 148580000 2971600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93117e+03 1.18849e+04 1.37368e+01 6.70822e+01 -8.88512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36635e+04 -1.51630e+04 -1.22781e+05 3.05577e+04 -9.22232e+04 Temperature Pressure (bar) Constr. rmsd 2.99286e+02 -4.09852e+01 1.99415e-04 DD step 148584999 load imb.: force 18.5% Step Time Lambda 148585000 2971700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10978e+03 1.17712e+04 2.00773e+01 4.48089e+01 -8.93699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37840e+04 -1.48988e+04 -1.23107e+05 3.07607e+04 -9.23461e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -1.82288e+01 1.94245e-04 DD step 148589999 load imb.: force 20.1% Step Time Lambda 148590000 2971800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95814e+03 1.19740e+04 7.72073e+00 3.72354e+01 -8.90969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37126e+04 -1.50774e+04 -1.22910e+05 3.09481e+04 -9.19617e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 -3.99774e+01 2.08798e-04 DD step 148594999 load imb.: force 24.5% Step Time Lambda 148595000 2971900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08017e+03 1.20263e+04 2.01362e+01 6.12981e+01 -8.91554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45859e+04 -1.53177e+04 -1.23871e+05 3.03906e+04 -9.34804e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 6.34026e+01 1.94528e-04 DD step 148599999 load imb.: force 20.1% Step Time Lambda 148600000 2972000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23384e+03 1.20696e+04 2.33865e+01 4.66797e+01 -8.98584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37153e+04 -1.51044e+04 -1.23305e+05 3.01875e+04 -9.31170e+04 Temperature Pressure (bar) Constr. rmsd 2.95660e+02 2.96916e+01 1.92622e-04 DD step 148604999 load imb.: force 22.8% Step Time Lambda 148605000 2972100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15380e+03 1.19236e+04 1.88852e+01 5.63702e+01 -8.89094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44515e+04 -1.52301e+04 -1.23438e+05 3.14467e+04 -9.19917e+04 Temperature Pressure (bar) Constr. rmsd 3.07992e+02 1.23869e+02 1.97435e-04 DD step 148609999 load imb.: force 22.4% Step Time Lambda 148610000 2972200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99115e+03 1.18573e+04 3.00676e+01 6.00628e+01 -8.90004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34468e+04 -1.49474e+04 -1.22456e+05 3.06057e+04 -9.18503e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 4.37293e-01 1.94069e-04 Writing checkpoint, step 148614830 at Mon Apr 6 18:16:50 2015 DD step 148614999 load imb.: force 20.0% Step Time Lambda 148615000 2972300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08235e+03 1.20500e+04 1.28501e+01 4.90621e+01 -8.90944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47546e+04 -1.50285e+04 -1.23683e+05 3.10124e+04 -9.26708e+04 Temperature Pressure (bar) Constr. rmsd 3.03739e+02 7.28794e+01 2.01639e-04 DD step 148619999 load imb.: force 19.8% Step Time Lambda 148620000 2972400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09930e+03 1.17685e+04 1.32271e+01 3.45246e+01 -8.96587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33320e+04 -1.48510e+04 -1.22926e+05 3.07243e+04 -9.22018e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -1.50578e+02 2.05107e-04 DD step 148624999 load imb.: force 22.9% Step Time Lambda 148625000 2972500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00196e+03 1.17921e+04 2.21020e+01 5.43512e+01 -8.93332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36350e+04 -1.50766e+04 -1.23174e+05 3.03181e+04 -9.28563e+04 Temperature Pressure (bar) Constr. rmsd 2.96939e+02 -4.02189e+01 1.85561e-04 DD step 148629999 load imb.: force 22.6% Step Time Lambda 148630000 2972600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95003e+03 1.18435e+04 1.23624e+01 7.82755e+01 -8.97012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41072e+04 -1.49136e+04 -1.23838e+05 3.03720e+04 -9.34658e+04 Temperature Pressure (bar) Constr. rmsd 2.97467e+02 2.32841e+00 1.99573e-04 DD step 148634999 load imb.: force 22.4% Step Time Lambda 148635000 2972700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10636e+03 1.17732e+04 1.51241e+01 5.62148e+01 -8.98864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31955e+04 -1.50767e+04 -1.23208e+05 3.03227e+04 -9.28850e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 4.60245e+01 1.93743e-04 DD step 148639999 load imb.: force 22.7% Step Time Lambda 148640000 2972800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93561e+03 1.21630e+04 5.89050e+00 4.24972e+01 -8.94540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46636e+04 -1.51321e+04 -1.24103e+05 3.09782e+04 -9.31245e+04 Temperature Pressure (bar) Constr. rmsd 3.03404e+02 -9.00415e+00 2.00863e-04 DD step 148644999 load imb.: force 21.2% Step Time Lambda 148645000 2972900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94681e+03 1.19420e+04 1.59932e+01 5.50427e+01 -8.89118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35185e+04 -1.49429e+04 -1.22413e+05 3.05738e+04 -9.18396e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 -8.03189e+01 1.97305e-04 DD step 148649999 load imb.: force 22.0% Step Time Lambda 148650000 2973000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01625e+03 1.17389e+04 1.51723e+01 5.92227e+01 -8.96268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33249e+04 -1.50148e+04 -1.23137e+05 3.02250e+04 -9.29120e+04 Temperature Pressure (bar) Constr. rmsd 2.96027e+02 -1.14245e+01 1.94834e-04 DD step 148654999 load imb.: force 19.9% Step Time Lambda 148655000 2973100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19325e+03 1.18166e+04 2.67308e+01 5.45810e+01 -8.96169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38599e+04 -1.49953e+04 -1.23381e+05 3.06407e+04 -9.27401e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 9.29863e+00 1.89300e-04 DD step 148659999 load imb.: force 20.5% Step Time Lambda 148660000 2973200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99206e+03 1.18785e+04 2.03739e+01 4.66561e+01 -8.92698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36267e+04 -1.50933e+04 -1.23052e+05 3.04650e+04 -9.25872e+04 Temperature Pressure (bar) Constr. rmsd 2.98378e+02 -3.52133e+01 1.92709e-04 DD step 148664999 load imb.: force 21.2% Step Time Lambda 148665000 2973300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06285e+03 1.19467e+04 1.16948e+01 6.93464e+01 -8.94074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35638e+04 -1.49563e+04 -1.22837e+05 3.09717e+04 -9.18652e+04 Temperature Pressure (bar) Constr. rmsd 3.03340e+02 9.51687e+01 1.97032e-04 DD step 148669999 load imb.: force 23.1% Step Time Lambda 148670000 2973400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91326e+03 1.19767e+04 1.73457e+01 5.21891e+01 -8.84208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39888e+04 -1.49266e+04 -1.22377e+05 3.03323e+04 -9.20445e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 -7.01138e+01 1.94499e-04 DD step 148674999 load imb.: force 21.9% Step Time Lambda 148675000 2973500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14250e+03 1.17825e+04 1.15712e+01 5.99309e+01 -8.98391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37099e+04 -1.50441e+04 -1.23597e+05 3.03931e+04 -9.32035e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 -6.05700e+01 2.04197e-04 DD step 148679999 load imb.: force 22.0% Step Time Lambda 148680000 2973600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03121e+03 1.18471e+04 2.39002e+01 6.27872e+01 -8.97628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41504e+04 -1.50152e+04 -1.23963e+05 3.01990e+04 -9.37645e+04 Temperature Pressure (bar) Constr. rmsd 2.95773e+02 -6.91169e+01 1.75126e-04 DD step 148684999 load imb.: force 20.1% Step Time Lambda 148685000 2973700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14432e+03 1.19420e+04 1.38684e+01 6.14335e+01 -8.90555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38722e+04 -1.50213e+04 -1.22787e+05 3.07239e+04 -9.20634e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 -9.20480e+01 1.88786e-04 DD step 148689999 load imb.: force 20.3% Step Time Lambda 148690000 2973800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19194e+03 1.18710e+04 1.36103e+01 6.22042e+01 -8.96500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.50402e+04 -1.23397e+05 3.04675e+04 -9.29292e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 6.89287e+01 1.83047e-04 DD step 148694999 load imb.: force 24.0% Step Time Lambda 148695000 2973900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17761e+03 1.19434e+04 8.72578e+00 4.80172e+01 -8.91692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41104e+04 -1.51346e+04 -1.23236e+05 3.03285e+04 -9.29079e+04 Temperature Pressure (bar) Constr. rmsd 2.97040e+02 -1.95814e+00 1.91400e-04 DD step 148699999 load imb.: force 20.5% Step Time Lambda 148700000 2974000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11854e+03 1.17830e+04 9.74324e+00 6.96814e+01 -8.90637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42477e+04 -1.50612e+04 -1.23392e+05 3.05860e+04 -9.28057e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 4.45112e+01 1.81362e-04 DD step 148704999 load imb.: force 21.4% Step Time Lambda 148705000 2974100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03485e+03 1.17216e+04 1.80152e+01 6.70069e+01 -8.87750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35449e+04 -1.49502e+04 -1.22429e+05 3.06412e+04 -9.17875e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 -3.04650e+01 1.93378e-04 DD step 148709999 load imb.: force 23.8% Step Time Lambda 148710000 2974200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04786e+03 1.18667e+04 2.32231e+01 6.28017e+01 -8.91433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34534e+04 -1.49026e+04 -1.22499e+05 3.06235e+04 -9.18752e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 -2.41788e+01 1.91091e-04 DD step 148714999 load imb.: force 22.1% Step Time Lambda 148715000 2974300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05805e+03 1.19431e+04 2.26789e+01 6.92887e+01 -8.94233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40177e+04 -1.50248e+04 -1.23373e+05 3.04963e+04 -9.28764e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 -5.22854e+01 1.94807e-04 DD step 148719999 load imb.: force 23.7% Step Time Lambda 148720000 2974400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12757e+03 1.19441e+04 2.19570e+01 5.04407e+01 -8.93495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41433e+04 -1.50589e+04 -1.23408e+05 3.08250e+04 -9.25825e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 4.96025e+01 1.85464e-04 DD step 148724999 load imb.: force 22.8% Step Time Lambda 148725000 2974500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17241e+03 1.18556e+04 1.19001e+01 5.21433e+01 -8.91919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40509e+04 -1.51167e+04 -1.23267e+05 3.04619e+04 -9.28056e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 4.10224e+01 1.96752e-04 DD step 148729999 load imb.: force 21.9% Step Time Lambda 148730000 2974600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15859e+03 1.19374e+04 1.14841e+01 5.22085e+01 -8.90297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38337e+04 -1.51314e+04 -1.22835e+05 3.11876e+04 -9.16475e+04 Temperature Pressure (bar) Constr. rmsd 3.05455e+02 2.27192e+01 2.15652e-04 DD step 148734999 load imb.: force 21.2% Step Time Lambda 148735000 2974700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22722e+03 1.17929e+04 1.07140e+01 7.57228e+01 -8.94902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34982e+04 -1.49753e+04 -1.22857e+05 3.09851e+04 -9.18719e+04 Temperature Pressure (bar) Constr. rmsd 3.03472e+02 -4.55031e+01 1.88197e-04 DD step 148739999 load imb.: force 27.2% Step Time Lambda 148740000 2974800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15409e+03 1.19032e+04 1.01341e+01 6.52902e+01 -8.92166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40221e+04 -1.49795e+04 -1.23086e+05 3.04494e+04 -9.26361e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 7.19248e+01 1.90581e-04 DD step 148744999 load imb.: force 22.8% Step Time Lambda 148745000 2974900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77752e+03 1.18607e+04 2.17399e+01 6.31172e+01 -8.92707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33898e+04 -1.47875e+04 -1.22725e+05 3.10741e+04 -9.16508e+04 Temperature Pressure (bar) Constr. rmsd 3.04343e+02 9.98205e+00 2.06269e-04 DD step 148749999 load imb.: force 20.7% Step Time Lambda 148750000 2975000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.17809e+04 1.25238e+01 7.20586e+01 -8.89497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36913e+04 -1.49081e+04 -1.22687e+05 3.09961e+04 -9.16911e+04 Temperature Pressure (bar) Constr. rmsd 3.03579e+02 2.73620e+01 1.94619e-04 DD step 148754999 load imb.: force 21.8% Step Time Lambda 148755000 2975100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06190e+03 1.18388e+04 1.48451e+01 5.91496e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36673e+04 -1.48826e+04 -1.22787e+05 3.11092e+04 -9.16780e+04 Temperature Pressure (bar) Constr. rmsd 3.04687e+02 5.53975e+01 2.02141e-04 DD step 148759999 load imb.: force 26.0% Step Time Lambda 148760000 2975200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.20712e+04 2.17222e+01 7.92574e+01 -8.95378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45365e+04 -1.52559e+04 -1.24088e+05 3.02314e+04 -9.38566e+04 Temperature Pressure (bar) Constr. rmsd 2.96089e+02 8.28752e+01 1.98514e-04 DD step 148764999 load imb.: force 22.6% Step Time Lambda 148765000 2975300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05724e+03 1.18759e+04 2.17722e+01 6.89515e+01 -8.92172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39604e+04 -1.50534e+04 -1.23207e+05 3.06160e+04 -9.25911e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -3.91950e+01 1.94954e-04 DD step 148769999 load imb.: force 23.3% Step Time Lambda 148770000 2975400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05184e+03 1.17750e+04 6.79855e+00 6.95822e+01 -8.92926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36251e+04 -1.49655e+04 -1.22980e+05 3.03738e+04 -9.26063e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 -1.82840e+01 1.96083e-04 DD step 148774999 load imb.: force 23.8% Step Time Lambda 148775000 2975500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00951e+03 1.19763e+04 3.10736e+01 5.10738e+01 -8.85208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39014e+04 -1.50657e+04 -1.22420e+05 3.01829e+04 -9.22371e+04 Temperature Pressure (bar) Constr. rmsd 2.95615e+02 -5.43972e+01 1.94470e-04 DD step 148779999 load imb.: force 19.4% Step Time Lambda 148780000 2975600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49115e+03 1.16526e+04 9.44583e+00 7.79847e+01 -8.94890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34984e+04 -1.49921e+04 -1.22748e+05 3.02945e+04 -9.24538e+04 Temperature Pressure (bar) Constr. rmsd 2.96707e+02 -2.89893e+01 1.78107e-04 DD step 148784999 load imb.: force 23.3% Step Time Lambda 148785000 2975700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99246e+03 1.18610e+04 1.38817e+01 6.13369e+01 -8.92224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37642e+04 -1.51163e+04 -1.23174e+05 3.06009e+04 -9.25732e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 2.84615e+01 2.01914e-04 DD step 148789999 load imb.: force 21.4% Step Time Lambda 148790000 2975800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05369e+03 1.19923e+04 1.06081e+01 4.75965e+01 -8.93758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38880e+04 -1.50964e+04 -1.23256e+05 3.05495e+04 -9.27066e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 3.94198e+01 2.02706e-04 DD step 148794999 load imb.: force 21.3% Step Time Lambda 148795000 2975900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06527e+03 1.18050e+04 1.52174e+01 5.48188e+01 -8.94752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38286e+04 -1.50144e+04 -1.23378e+05 3.08466e+04 -9.25314e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 2.40180e+01 1.98834e-04 DD step 148799999 load imb.: force 22.2% Step Time Lambda 148800000 2976000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10690e+03 1.20470e+04 1.76687e+01 5.52303e+01 -8.87447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44948e+04 -1.51559e+04 -1.23169e+05 3.05561e+04 -9.26125e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 7.93608e+01 2.08585e-04 DD step 148804999 load imb.: force 21.3% Step Time Lambda 148805000 2976100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09541e+03 1.18141e+04 9.08382e+00 5.41273e+01 -8.89471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40855e+04 -1.50190e+04 -1.23079e+05 3.00392e+04 -9.30396e+04 Temperature Pressure (bar) Constr. rmsd 2.94207e+02 1.21903e+02 1.87614e-04 DD step 148809999 load imb.: force 20.4% Step Time Lambda 148810000 2976200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05047e+03 1.20752e+04 1.06962e+01 5.89645e+01 -8.93641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45479e+04 -1.50285e+04 -1.23745e+05 3.02605e+04 -9.34846e+04 Temperature Pressure (bar) Constr. rmsd 2.96375e+02 4.69220e+01 1.96429e-04 DD step 148814999 load imb.: force 21.7% Step Time Lambda 148815000 2976300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35532e+03 1.20600e+04 1.07233e+01 7.95972e+01 -9.00054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39276e+04 -1.53149e+04 -1.23742e+05 3.06004e+04 -9.31418e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -8.12795e+01 1.94525e-04 DD step 148819999 load imb.: force 21.3% Step Time Lambda 148820000 2976400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13005e+03 1.18574e+04 2.53957e+01 5.02430e+01 -8.91712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42955e+04 -1.51239e+04 -1.23528e+05 3.05422e+04 -9.29854e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 -1.11199e+02 1.92378e-04 DD step 148824999 load imb.: force 24.1% Step Time Lambda 148825000 2976500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23412e+03 1.20946e+04 1.16109e+01 5.42484e+01 -8.91067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42194e+04 -1.51971e+04 -1.23129e+05 3.05953e+04 -9.25332e+04 Temperature Pressure (bar) Constr. rmsd 2.99654e+02 -3.02238e+01 2.03980e-04 DD step 148829999 load imb.: force 21.6% Step Time Lambda 148830000 2976600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92296e+03 1.19635e+04 3.57375e+01 4.59247e+01 -8.95507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42518e+04 -1.49815e+04 -1.23816e+05 3.07319e+04 -9.30839e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 8.68550e+01 1.92354e-04 DD step 148834999 load imb.: force 21.4% Step Time Lambda 148835000 2976700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22892e+03 1.18672e+04 2.85357e+01 6.00473e+01 -8.92114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36844e+04 -1.50603e+04 -1.22771e+05 3.04452e+04 -9.23261e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 5.51943e+00 1.92755e-04 DD step 148839999 load imb.: force 20.9% Step Time Lambda 148840000 2976800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27624e+03 1.18432e+04 1.57309e+01 6.64758e+01 -8.97960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34516e+04 -1.51089e+04 -1.23155e+05 3.03428e+04 -9.28121e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 6.04517e+01 1.91221e-04 DD step 148844999 load imb.: force 22.4% Step Time Lambda 148845000 2976900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01519e+03 1.18444e+04 2.38623e+01 6.70858e+01 -8.92180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43452e+04 -1.51018e+04 -1.23714e+05 3.08530e+04 -9.28615e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 7.39998e+01 1.96316e-04 DD step 148849999 load imb.: force 21.4% Step Time Lambda 148850000 2977000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12118e+03 1.19206e+04 2.54369e+01 4.57194e+01 -8.93238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40831e+04 -1.49864e+04 -1.23280e+05 3.08664e+04 -9.24140e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -2.79803e+01 2.03023e-04 DD step 148854999 load imb.: force 21.8% Step Time Lambda 148855000 2977100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01919e+03 1.18642e+04 1.44822e+01 6.08216e+01 -8.92193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34434e+04 -1.50637e+04 -1.22768e+05 3.07152e+04 -9.20526e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 2.48024e+01 1.96258e-04 DD step 148859999 load imb.: force 21.9% Step Time Lambda 148860000 2977200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90715e+03 1.17351e+04 1.91137e+01 5.74880e+01 -8.96432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35216e+04 -1.49301e+04 -1.23376e+05 3.03635e+04 -9.30125e+04 Temperature Pressure (bar) Constr. rmsd 2.97384e+02 -1.46649e+02 1.87861e-04 DD step 148864999 load imb.: force 21.6% Step Time Lambda 148865000 2977300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99762e+03 1.19440e+04 2.88925e+01 5.95915e+01 -8.93736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37739e+04 -1.50714e+04 -1.23189e+05 3.03737e+04 -9.28151e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 -9.01039e+01 1.96533e-04 DD step 148869999 load imb.: force 22.1% Step Time Lambda 148870000 2977400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84644e+03 1.19513e+04 1.32101e+01 5.67594e+01 -8.90385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41992e+04 -1.50394e+04 -1.23409e+05 3.08181e+04 -9.25913e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 1.66427e+01 2.07014e-04 DD step 148874999 load imb.: force 19.9% Step Time Lambda 148875000 2977500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85883e+03 1.18297e+04 1.58062e+01 4.97175e+01 -8.89515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42292e+04 -1.48679e+04 -1.23295e+05 3.05186e+04 -9.27759e+04 Temperature Pressure (bar) Constr. rmsd 2.98902e+02 -3.35634e+01 1.96930e-04 DD step 148879999 load imb.: force 21.0% Step Time Lambda 148880000 2977600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14338e+03 1.18986e+04 1.53376e+01 7.00479e+01 -8.89527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44036e+04 -1.50463e+04 -1.23275e+05 3.08677e+04 -9.24077e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 3.08589e+01 2.06572e-04 DD step 148884999 load imb.: force 20.9% Step Time Lambda 148885000 2977700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00806e+03 1.19452e+04 1.41694e+01 4.86781e+01 -8.93379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42739e+04 -1.50339e+04 -1.23630e+05 3.06195e+04 -9.30100e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 1.94724e+01 1.96321e-04 DD step 148889999 load imb.: force 23.3% Step Time Lambda 148890000 2977800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94185e+03 1.18493e+04 2.71661e+01 7.23924e+01 -8.94173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40281e+04 -1.50207e+04 -1.23575e+05 3.09053e+04 -9.26701e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 -1.16122e+02 2.01777e-04 DD step 148894999 load imb.: force 22.7% Step Time Lambda 148895000 2977900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77870e+03 1.20170e+04 2.33557e+01 6.13218e+01 -8.93825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39913e+04 -1.49230e+04 -1.23416e+05 3.07700e+04 -9.26464e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -5.48476e+00 2.00808e-04 DD step 148899999 load imb.: force 22.1% Step Time Lambda 148900000 2978000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94577e+03 1.18646e+04 9.64454e+00 5.61638e+01 -8.91868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35562e+04 -1.49624e+04 -1.22829e+05 3.04842e+04 -9.23449e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 9.29000e+00 2.04846e-04 DD step 148904999 load imb.: force 24.6% Step Time Lambda 148905000 2978100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15659e+03 1.19094e+04 1.17249e+01 5.15044e+01 -8.86072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41084e+04 -1.51159e+04 -1.22702e+05 3.09139e+04 -9.17884e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 6.90384e+01 1.97316e-04 DD step 148909999 load imb.: force 21.4% Step Time Lambda 148910000 2978200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95002e+03 1.20186e+04 2.25204e+01 8.03981e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40697e+04 -1.50167e+04 -1.23130e+05 3.05366e+04 -9.25930e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 4.09103e-01 1.99164e-04 DD step 148914999 load imb.: force 22.6% Step Time Lambda 148915000 2978300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09844e+03 1.20604e+04 2.80612e+01 6.57039e+01 -8.97327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38889e+04 -1.50658e+04 -1.23435e+05 3.07224e+04 -9.27124e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 6.98654e+01 1.95617e-04 DD step 148919999 load imb.: force 21.4% Step Time Lambda 148920000 2978400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10782e+03 1.19917e+04 1.92568e+01 5.98298e+01 -8.96967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38231e+04 -1.49961e+04 -1.23337e+05 3.05488e+04 -9.27885e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 5.43457e+01 1.92732e-04 DD step 148924999 load imb.: force 21.4% Step Time Lambda 148925000 2978500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13153e+03 1.18641e+04 3.08737e+01 5.63543e+01 -8.96406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38194e+04 -1.51157e+04 -1.23493e+05 3.08988e+04 -9.25940e+04 Temperature Pressure (bar) Constr. rmsd 3.02626e+02 -2.21483e+01 1.90758e-04 DD step 148929999 load imb.: force 26.2% Step Time Lambda 148930000 2978600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02723e+03 1.16986e+04 4.94646e+01 6.91383e+01 -8.93895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32728e+04 -1.49318e+04 -1.22750e+05 3.10066e+04 -9.17431e+04 Temperature Pressure (bar) Constr. rmsd 3.03682e+02 3.38879e+01 2.00144e-04 DD step 148934999 load imb.: force 22.7% Step Time Lambda 148935000 2978700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07699e+03 1.19168e+04 1.76855e+01 6.62382e+01 -8.91582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38011e+04 -1.50890e+04 -1.22971e+05 3.01919e+04 -9.27787e+04 Temperature Pressure (bar) Constr. rmsd 2.95702e+02 -9.39038e+01 1.86255e-04 DD step 148939999 load imb.: force 20.8% Step Time Lambda 148940000 2978800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17941e+03 1.18493e+04 2.26332e+01 4.73077e+01 -8.89458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35597e+04 -1.49033e+04 -1.22310e+05 3.05883e+04 -9.17219e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 2.73598e+01 1.98619e-04 DD step 148944999 load imb.: force 22.5% Step Time Lambda 148945000 2978900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09520e+03 1.18027e+04 1.35678e+01 5.33062e+01 -8.90484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40291e+04 -1.49567e+04 -1.23069e+05 3.01863e+04 -9.28831e+04 Temperature Pressure (bar) Constr. rmsd 2.95648e+02 1.08375e+02 1.86301e-04 DD step 148949999 load imb.: force 21.9% Step Time Lambda 148950000 2979000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96569e+03 1.21005e+04 3.23716e+01 9.20294e+01 -8.98158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.51387e+04 -1.24226e+05 3.02641e+04 -9.39618e+04 Temperature Pressure (bar) Constr. rmsd 2.96409e+02 -4.26992e+00 2.07077e-04 DD step 148954999 load imb.: force 23.2% Step Time Lambda 148955000 2979100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20631e+03 1.20304e+04 2.52675e+01 9.56899e+01 -8.92310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42574e+04 -1.51539e+04 -1.23285e+05 3.09350e+04 -9.23495e+04 Temperature Pressure (bar) Constr. rmsd 3.02981e+02 -5.46719e+01 1.96642e-04 DD step 148959999 load imb.: force 23.7% Step Time Lambda 148960000 2979200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11159e+03 1.21139e+04 1.01169e+01 4.80360e+01 -9.01657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41500e+04 -1.50811e+04 -1.24113e+05 3.02062e+04 -9.39069e+04 Temperature Pressure (bar) Constr. rmsd 2.95843e+02 -1.32781e+02 1.96719e-04 DD step 148964999 load imb.: force 21.6% Step Time Lambda 148965000 2979300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84361e+03 1.18012e+04 7.47087e+00 6.01823e+01 -8.92882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38727e+04 -1.49348e+04 -1.23383e+05 3.04825e+04 -9.29007e+04 Temperature Pressure (bar) Constr. rmsd 2.98549e+02 -4.68333e+01 1.93351e-04 DD step 148969999 load imb.: force 23.2% Step Time Lambda 148970000 2979400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04041e+03 1.19292e+04 2.49163e+01 5.69441e+01 -8.90071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39845e+04 -1.50018e+04 -1.22942e+05 3.06067e+04 -9.23352e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 -3.41336e+01 1.97616e-04 DD step 148974999 load imb.: force 20.8% Step Time Lambda 148975000 2979500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01731e+03 1.18801e+04 1.88128e+01 6.21339e+01 -8.90056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43380e+04 -1.49670e+04 -1.23332e+05 3.11479e+04 -9.21843e+04 Temperature Pressure (bar) Constr. rmsd 3.05065e+02 7.48837e+00 1.99757e-04 DD step 148979999 load imb.: force 23.3% Step Time Lambda 148980000 2979600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08622e+03 1.18106e+04 1.59520e+01 6.93537e+01 -8.96432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37040e+04 -1.49067e+04 -1.23272e+05 3.06651e+04 -9.26066e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 -2.43127e+01 2.03179e-04 DD step 148984999 load imb.: force 23.1% Step Time Lambda 148985000 2979700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09701e+03 1.18268e+04 2.98680e+01 6.44910e+01 -8.93601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34083e+04 -1.50304e+04 -1.22781e+05 3.07618e+04 -9.20188e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 -4.18939e+01 2.02271e-04 DD step 148989999 load imb.: force 19.2% Step Time Lambda 148990000 2979800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21679e+03 1.18842e+04 1.00785e+01 4.27662e+01 -8.93705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38269e+04 -1.49185e+04 -1.22962e+05 3.09365e+04 -9.20257e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 -7.03968e+01 1.94658e-04 DD step 148994999 load imb.: force 21.4% Step Time Lambda 148995000 2979900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14651e+03 1.20069e+04 1.92054e+01 6.40008e+01 -8.91614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41438e+04 -1.51336e+04 -1.23202e+05 3.08447e+04 -9.23574e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -1.13566e+01 2.02100e-04 DD step 148999999 load imb.: force 21.2% Step Time Lambda 149000000 2980000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95447e+03 1.18827e+04 2.17352e+01 4.62729e+01 -8.92663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37747e+04 -1.52693e+04 -1.23405e+05 3.06326e+04 -9.27726e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -3.18707e+00 1.96727e-04 DD step 149004999 load imb.: force 22.1% Step Time Lambda 149005000 2980100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99220e+03 1.17317e+04 2.98259e+01 8.14402e+01 -8.93834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40473e+04 -1.48814e+04 -1.23477e+05 3.12540e+04 -9.22229e+04 Temperature Pressure (bar) Constr. rmsd 3.06106e+02 -3.62912e+01 1.97293e-04 DD step 149009999 load imb.: force 20.5% Step Time Lambda 149010000 2980200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08153e+03 1.20462e+04 1.82233e+01 6.66648e+01 -8.94398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43016e+04 -1.51044e+04 -1.23633e+05 3.05370e+04 -9.30961e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 6.93809e+00 1.99161e-04 DD step 149014999 load imb.: force 23.9% Step Time Lambda 149015000 2980300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00195e+03 1.16939e+04 1.38308e+01 4.94985e+01 -8.94447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39998e+04 -1.48950e+04 -1.23580e+05 3.04220e+04 -9.31584e+04 Temperature Pressure (bar) Constr. rmsd 2.97956e+02 8.22923e+01 1.91747e-04 DD step 149019999 load imb.: force 24.2% Step Time Lambda 149020000 2980400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05397e+03 1.18873e+04 2.73338e+01 5.32240e+01 -8.91058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37613e+04 -1.49791e+04 -1.22824e+05 3.06757e+04 -9.21487e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 -1.42396e+01 1.83651e-04 DD step 149024999 load imb.: force 21.8% Step Time Lambda 149025000 2980500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08909e+03 1.18425e+04 1.28316e+01 5.01016e+01 -8.94696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36571e+04 -1.50058e+04 -1.23138e+05 3.01798e+04 -9.29582e+04 Temperature Pressure (bar) Constr. rmsd 2.95584e+02 -5.32164e+01 1.85758e-04 DD step 149029999 load imb.: force 21.7% Step Time Lambda 149030000 2980600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04736e+03 1.18717e+04 2.56103e+01 4.58495e+01 -8.91529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42005e+04 -1.50963e+04 -1.23459e+05 3.10091e+04 -9.24500e+04 Temperature Pressure (bar) Constr. rmsd 3.03707e+02 8.04110e+01 2.02503e-04 DD step 149034999 load imb.: force 20.3% Step Time Lambda 149035000 2980700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99058e+03 1.17893e+04 1.25607e+01 6.84979e+01 -8.88154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41962e+04 -1.50692e+04 -1.23220e+05 3.07892e+04 -9.24307e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 4.13163e+01 1.97913e-04 DD step 149039999 load imb.: force 22.4% Step Time Lambda 149040000 2980800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12276e+03 1.19663e+04 1.20095e+01 3.99523e+01 -8.91336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43227e+04 -1.50148e+04 -1.23330e+05 3.04005e+04 -9.29295e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 -1.88413e+01 1.99536e-04 DD step 149044999 load imb.: force 25.2% Step Time Lambda 149045000 2980900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13208e+03 1.18891e+04 1.45130e+01 4.85461e+01 -8.93335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42602e+04 -1.50350e+04 -1.23544e+05 3.02348e+04 -9.33097e+04 Temperature Pressure (bar) Constr. rmsd 2.96123e+02 4.04448e+01 1.99621e-04 DD step 149049999 load imb.: force 21.9% Step Time Lambda 149050000 2981000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12634e+03 1.19297e+04 1.07383e+01 7.74983e+01 -8.93615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40923e+04 -1.51091e+04 -1.23419e+05 3.08166e+04 -9.26020e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 -7.72829e+01 1.94033e-04 DD step 149054999 load imb.: force 26.3% Step Time Lambda 149055000 2981100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14061e+03 1.18701e+04 8.32456e+00 7.32527e+01 -8.92907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.49249e+04 -1.23424e+05 3.04367e+04 -9.29870e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 6.87512e+01 1.92792e-04 DD step 149059999 load imb.: force 22.0% Step Time Lambda 149060000 2981200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01745e+03 1.19554e+04 2.53833e+01 5.85814e+01 -8.93667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42783e+04 -1.50414e+04 -1.23630e+05 3.11784e+04 -9.24512e+04 Temperature Pressure (bar) Constr. rmsd 3.05365e+02 1.70164e+00 1.97842e-04 DD step 149064999 load imb.: force 26.0% Step Time Lambda 149065000 2981300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05196e+03 1.18251e+04 2.68311e+01 8.34565e+01 -8.96576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43159e+04 -1.49681e+04 -1.23954e+05 3.03556e+04 -9.35986e+04 Temperature Pressure (bar) Constr. rmsd 2.97306e+02 -5.65728e+01 1.93959e-04 DD step 149069999 load imb.: force 19.0% Step Time Lambda 149070000 2981400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04174e+03 1.18722e+04 2.30728e+01 6.04050e+01 -8.94873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39031e+04 -1.49535e+04 -1.23347e+05 3.04462e+04 -9.29003e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -8.86834e+01 1.84880e-04 Writing checkpoint, step 149073225 at Mon Apr 6 18:31:50 2015 DD step 149074999 load imb.: force 20.9% Step Time Lambda 149075000 2981500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92938e+03 1.18689e+04 3.88507e+01 6.52993e+01 -8.94449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36261e+04 -1.50155e+04 -1.23184e+05 3.02349e+04 -9.29492e+04 Temperature Pressure (bar) Constr. rmsd 2.96124e+02 -5.60044e+01 1.93697e-04 DD step 149079999 load imb.: force 21.3% Step Time Lambda 149080000 2981600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04079e+03 1.17595e+04 2.08914e+01 4.40950e+01 -8.91628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33024e+04 -1.50940e+04 -1.22694e+05 3.03973e+04 -9.22965e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 2.20608e+01 1.89801e-04 DD step 149084999 load imb.: force 22.5% Step Time Lambda 149085000 2981700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06333e+03 1.17349e+04 2.48745e+01 4.35668e+01 -8.95967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36614e+04 -1.50112e+04 -1.23403e+05 3.09399e+04 -9.24627e+04 Temperature Pressure (bar) Constr. rmsd 3.03029e+02 -2.95024e+01 1.95500e-04 DD step 149089999 load imb.: force 21.5% Step Time Lambda 149090000 2981800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11252e+03 1.19217e+04 1.87778e+01 5.43637e+01 -8.88704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42151e+04 -1.50450e+04 -1.23023e+05 3.09329e+04 -9.20902e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 8.38857e+01 1.91128e-04 DD step 149094999 load imb.: force 21.0% Step Time Lambda 149095000 2981900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02395e+03 1.20051e+04 2.31373e+01 3.90525e+01 -8.90366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49863e+04 -1.50294e+04 -1.23961e+05 3.01873e+04 -9.37738e+04 Temperature Pressure (bar) Constr. rmsd 2.95658e+02 1.14263e+01 1.90229e-04 DD step 149099999 load imb.: force 20.5% Step Time Lambda 149100000 2982000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01740e+03 1.18842e+04 3.88264e+01 3.87985e+01 -8.87161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41303e+04 -1.49606e+04 -1.22828e+05 3.04284e+04 -9.23993e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 6.35955e+01 1.88133e-04 DD step 149104999 load imb.: force 20.8% Step Time Lambda 149105000 2982100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07767e+03 1.19412e+04 5.09958e+00 6.29320e+01 -8.94274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38465e+04 -1.49304e+04 -1.23117e+05 3.10018e+04 -9.21155e+04 Temperature Pressure (bar) Constr. rmsd 3.03635e+02 1.23994e+02 2.05011e-04 DD step 149109999 load imb.: force 22.0% Step Time Lambda 149110000 2982200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16415e+03 1.21531e+04 1.33558e+01 5.04734e+01 -8.94670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41860e+04 -1.50819e+04 -1.23354e+05 3.08885e+04 -9.24653e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 3.26561e+01 2.09475e-04 DD step 149114999 load imb.: force 20.9% Step Time Lambda 149115000 2982300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07469e+03 1.19055e+04 1.42674e+01 5.98303e+01 -8.91924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36305e+04 -1.49910e+04 -1.22760e+05 3.03932e+04 -9.23665e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 -6.85130e+00 2.00214e-04 DD step 149119999 load imb.: force 21.7% Step Time Lambda 149120000 2982400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03842e+03 1.18073e+04 2.56925e+01 5.52889e+01 -8.93793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40429e+04 -1.49585e+04 -1.23454e+05 3.04665e+04 -9.29876e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 -4.04304e+01 1.99593e-04 DD step 149124999 load imb.: force 24.6% Step Time Lambda 149125000 2982500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02603e+03 1.19411e+04 1.73786e+01 6.27905e+01 -8.92125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38087e+04 -1.50253e+04 -1.22999e+05 3.07287e+04 -9.22706e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 -5.64049e+01 2.00705e-04 DD step 149129999 load imb.: force 24.9% Step Time Lambda 149130000 2982600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99201e+03 1.19348e+04 1.82805e+01 7.49758e+01 -8.91238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37923e+04 -1.49435e+04 -1.22840e+05 3.02851e+04 -9.25544e+04 Temperature Pressure (bar) Constr. rmsd 2.96616e+02 -5.48377e+01 1.91015e-04 DD step 149134999 load imb.: force 20.5% Step Time Lambda 149135000 2982700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13033e+03 1.20996e+04 1.22611e+01 6.14141e+01 -8.93144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45676e+04 -1.52030e+04 -1.23781e+05 3.06801e+04 -9.31013e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -4.48488e+00 2.03103e-04 DD step 149139999 load imb.: force 24.9% Step Time Lambda 149140000 2982800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10348e+03 1.16788e+04 1.25272e+01 4.81862e+01 -8.97436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36180e+04 -1.49611e+04 -1.23480e+05 3.09572e+04 -9.25226e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 -4.11790e+01 1.97434e-04 DD step 149144999 load imb.: force 20.4% Step Time Lambda 149145000 2982900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92562e+03 1.18095e+04 1.74113e+01 5.85893e+01 -8.94220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38257e+04 -1.49851e+04 -1.23422e+05 3.10405e+04 -9.23813e+04 Temperature Pressure (bar) Constr. rmsd 3.04014e+02 6.16138e+01 2.00600e-04 DD step 149149999 load imb.: force 21.0% Step Time Lambda 149150000 2983000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14310e+03 1.20200e+04 1.59228e+01 6.28575e+01 -8.91054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42107e+04 -1.50868e+04 -1.23161e+05 3.08759e+04 -9.22851e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 9.53094e+01 1.88632e-04 DD step 149154999 load imb.: force 20.0% Step Time Lambda 149155000 2983100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07348e+03 1.18383e+04 2.25454e+01 6.18770e+01 -8.89296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32191e+04 -1.49663e+04 -1.22119e+05 2.98744e+04 -9.22445e+04 Temperature Pressure (bar) Constr. rmsd 2.92593e+02 -2.92751e+01 1.95622e-04 DD step 149159999 load imb.: force 20.8% Step Time Lambda 149160000 2983200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88702e+03 1.17203e+04 1.19844e+01 5.58109e+01 -8.89530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35152e+04 -1.49552e+04 -1.22748e+05 3.02930e+04 -9.24553e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 -7.69803e+01 1.96217e-04 DD step 149164999 load imb.: force 19.5% Step Time Lambda 149165000 2983300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07820e+03 1.18626e+04 3.33099e+01 5.01702e+01 -8.90852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34413e+04 -1.50056e+04 -1.22508e+05 3.09232e+04 -9.15845e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 -4.64443e+01 2.01414e-04 DD step 149169999 load imb.: force 25.9% Step Time Lambda 149170000 2983400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96995e+03 1.19141e+04 1.90138e+01 7.93565e+01 -8.99000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37959e+04 -1.49617e+04 -1.23675e+05 3.03260e+04 -9.33491e+04 Temperature Pressure (bar) Constr. rmsd 2.97016e+02 1.18296e+02 2.04060e-04 DD step 149174999 load imb.: force 22.8% Step Time Lambda 149175000 2983500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98425e+03 1.20458e+04 1.07359e+01 3.49091e+01 -8.89347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39444e+04 -1.50502e+04 -1.22854e+05 3.09323e+04 -9.19213e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 -5.06599e+01 1.95417e-04 DD step 149179999 load imb.: force 22.3% Step Time Lambda 149180000 2983600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25129e+03 1.18882e+04 1.49971e+01 5.20906e+01 -8.95882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36683e+04 -1.51368e+04 -1.23187e+05 3.08242e+04 -9.23625e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 3.53337e+01 1.93835e-04 DD step 149184999 load imb.: force 20.5% Step Time Lambda 149185000 2983700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06495e+03 1.18202e+04 1.75649e+01 5.93249e+01 -8.97595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35154e+04 -1.50319e+04 -1.23345e+05 3.14512e+04 -9.18935e+04 Temperature Pressure (bar) Constr. rmsd 3.08036e+02 -4.18885e+01 2.07850e-04 DD step 149189999 load imb.: force 23.0% Step Time Lambda 149190000 2983800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18610e+03 1.19033e+04 8.52984e+00 8.17517e+01 -8.90994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34627e+04 -1.49305e+04 -1.22313e+05 3.08486e+04 -9.14644e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 3.52836e+01 2.03943e-04 DD step 149194999 load imb.: force 24.2% Step Time Lambda 149195000 2983900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95340e+03 1.17721e+04 2.05314e+01 5.21086e+01 -8.93746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.49302e+04 -1.23615e+05 3.04023e+04 -9.32126e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 3.38037e+01 1.92071e-04 DD step 149199999 load imb.: force 20.9% Step Time Lambda 149200000 2984000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02341e+03 1.18536e+04 1.75013e+01 6.33606e+01 -8.86973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35743e+04 -1.49401e+04 -1.22254e+05 3.06898e+04 -9.15639e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 -6.68798e+01 2.03904e-04 DD step 149204999 load imb.: force 22.8% Step Time Lambda 149205000 2984100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04384e+03 1.17723e+04 9.89213e+00 3.86009e+01 -8.90237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36988e+04 -1.49849e+04 -1.22843e+05 3.07760e+04 -9.20668e+04 Temperature Pressure (bar) Constr. rmsd 3.01423e+02 -6.93068e-01 1.93607e-04 DD step 149209999 load imb.: force 21.6% Step Time Lambda 149210000 2984200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01046e+03 1.20171e+04 1.88366e+01 6.45415e+01 -8.93814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43265e+04 -1.51603e+04 -1.23757e+05 3.02226e+04 -9.35347e+04 Temperature Pressure (bar) Constr. rmsd 2.96004e+02 -3.42446e+01 1.95967e-04 DD step 149214999 load imb.: force 20.3% Step Time Lambda 149215000 2984300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99939e+03 1.19123e+04 1.95911e+01 6.15648e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43088e+04 -1.50439e+04 -1.23684e+05 3.04096e+04 -9.32746e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 -9.72462e+01 1.92166e-04 DD step 149219999 load imb.: force 20.6% Step Time Lambda 149220000 2984400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13732e+03 1.16738e+04 1.17539e+01 6.23411e+01 -8.89315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35508e+04 -1.49344e+04 -1.22531e+05 3.07887e+04 -9.17427e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 1.40893e+00 1.92971e-04 DD step 149224999 load imb.: force 21.1% Step Time Lambda 149225000 2984500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07226e+03 1.20619e+04 1.83499e+01 3.95843e+01 -8.94421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43093e+04 -1.50720e+04 -1.23631e+05 3.06447e+04 -9.29866e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 2.82295e+01 1.99348e-04 DD step 149229999 load imb.: force 20.2% Step Time Lambda 149230000 2984600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96319e+03 1.17762e+04 1.64075e+01 6.26711e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40217e+04 -1.50548e+04 -1.23582e+05 3.08318e+04 -9.27504e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 -3.04187e+00 1.92548e-04 DD step 149234999 load imb.: force 21.6% Step Time Lambda 149235000 2984700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99628e+03 1.20167e+04 2.51900e+01 8.91527e+01 -8.86261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44610e+04 -1.50929e+04 -1.23053e+05 3.08093e+04 -9.22434e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 -1.13530e+01 2.00558e-04 DD step 149239999 load imb.: force 21.2% Step Time Lambda 149240000 2984800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81801e+03 1.18951e+04 1.20038e+01 4.69846e+01 -8.92220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35474e+04 -1.48163e+04 -1.22814e+05 3.12627e+04 -9.15509e+04 Temperature Pressure (bar) Constr. rmsd 3.06190e+02 1.70794e+01 1.93033e-04 DD step 149244999 load imb.: force 19.8% Step Time Lambda 149245000 2984900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19903e+03 1.19120e+04 3.21036e+01 4.94601e+01 -8.95981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42652e+04 -1.51428e+04 -1.23813e+05 3.07086e+04 -9.31049e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 9.52644e+01 2.00201e-04 DD step 149249999 load imb.: force 22.4% Step Time Lambda 149250000 2985000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24928e+03 1.20084e+04 3.94362e+01 7.81490e+01 -8.88234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46050e+04 -1.51854e+04 -1.23239e+05 3.05556e+04 -9.26830e+04 Temperature Pressure (bar) Constr. rmsd 2.99265e+02 8.29052e+01 1.92616e-04 DD step 149254999 load imb.: force 21.7% Step Time Lambda 149255000 2985100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93162e+03 1.18014e+04 1.58337e+01 8.22491e+01 -8.93257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36790e+04 -1.49695e+04 -1.23143e+05 3.07077e+04 -9.24353e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -1.17911e+01 2.03404e-04 DD step 149259999 load imb.: force 22.1% Step Time Lambda 149260000 2985200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88011e+03 1.20522e+04 1.74930e+01 5.72183e+01 -8.94349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43221e+04 -1.51702e+04 -1.23920e+05 3.05619e+04 -9.33582e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 4.37589e+01 1.95485e-04 DD step 149264999 load imb.: force 22.3% Step Time Lambda 149265000 2985300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12204e+03 1.19060e+04 1.30374e+01 5.34557e+01 -8.93111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44713e+04 -1.51915e+04 -1.23879e+05 3.03368e+04 -9.35425e+04 Temperature Pressure (bar) Constr. rmsd 2.97122e+02 8.29489e+00 1.96289e-04 DD step 149269999 load imb.: force 22.4% Step Time Lambda 149270000 2985400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08185e+03 1.16602e+04 2.29041e+01 5.69615e+01 -8.88951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37538e+04 -1.48307e+04 -1.22658e+05 3.10291e+04 -9.16286e+04 Temperature Pressure (bar) Constr. rmsd 3.03902e+02 6.75797e+01 2.05001e-04 DD step 149274999 load imb.: force 24.2% Step Time Lambda 149275000 2985500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24844e+03 1.18933e+04 1.04903e+01 4.33012e+01 -8.89743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38307e+04 -1.50222e+04 -1.22632e+05 3.04311e+04 -9.22006e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 4.39188e+01 2.07937e-04 DD step 149279999 load imb.: force 22.2% Step Time Lambda 149280000 2985600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99349e+03 1.20698e+04 1.79915e+01 4.37945e+01 -8.98827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38121e+04 -1.50372e+04 -1.23607e+05 3.04094e+04 -9.31975e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 -1.60351e+01 1.89048e-04 DD step 149284999 load imb.: force 20.8% Step Time Lambda 149285000 2985700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07354e+03 1.19823e+04 2.18171e+01 7.39597e+01 -8.93550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41894e+04 -1.50599e+04 -1.23453e+05 3.12562e+04 -9.21964e+04 Temperature Pressure (bar) Constr. rmsd 3.06127e+02 -3.47979e+01 1.98346e-04 DD step 149289999 load imb.: force 20.7% Step Time Lambda 149290000 2985800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89657e+03 1.18480e+04 1.78934e+01 6.78372e+01 -8.88192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39235e+04 -1.51402e+04 -1.23053e+05 3.07311e+04 -9.23215e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 1.43930e+01 2.01333e-04 DD step 149294999 load imb.: force 19.6% Step Time Lambda 149295000 2985900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00000e+03 1.20477e+04 2.74686e+01 4.19970e+01 -8.96875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46187e+04 -1.50123e+04 -1.24201e+05 3.10144e+04 -9.31870e+04 Temperature Pressure (bar) Constr. rmsd 3.03758e+02 3.94523e+01 2.05222e-04 DD step 149299999 load imb.: force 26.6% Step Time Lambda 149300000 2986000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09263e+03 1.20110e+04 1.59617e+01 5.74849e+01 -8.89831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38670e+04 -1.49603e+04 -1.22633e+05 3.09171e+04 -9.17163e+04 Temperature Pressure (bar) Constr. rmsd 3.02805e+02 7.60149e+01 2.01376e-04 DD step 149304999 load imb.: force 23.0% Step Time Lambda 149305000 2986100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10966e+03 1.19449e+04 2.83489e+01 6.06299e+01 -8.93211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37578e+04 -1.50783e+04 -1.23014e+05 3.06668e+04 -9.23468e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 -4.82870e+01 1.97000e-04 DD step 149309999 load imb.: force 22.6% Step Time Lambda 149310000 2986200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11268e+03 1.19867e+04 2.35601e+01 4.94004e+01 -8.91913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41847e+04 -1.50289e+04 -1.23233e+05 3.08058e+04 -9.24268e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 7.70547e+01 1.91682e-04 DD step 149314999 load imb.: force 21.0% Step Time Lambda 149315000 2986300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21159e+03 1.20096e+04 2.23405e+01 5.50067e+01 -8.93618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39636e+04 -1.51278e+04 -1.23155e+05 3.04009e+04 -9.27538e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 5.33078e+01 1.90929e-04 DD step 149319999 load imb.: force 22.8% Step Time Lambda 149320000 2986400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82593e+03 1.19147e+04 1.00439e+01 5.31518e+01 -8.91501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33497e+04 -1.50081e+04 -1.22704e+05 3.03151e+04 -9.23889e+04 Temperature Pressure (bar) Constr. rmsd 2.96910e+02 -3.37396e+01 1.97508e-04 DD step 149324999 load imb.: force 25.2% Step Time Lambda 149325000 2986500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12252e+03 1.19934e+04 1.30336e+01 5.30395e+01 -8.97120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37663e+04 -1.49886e+04 -1.23285e+05 3.06492e+04 -9.26358e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 2.09017e+01 2.01894e-04 DD step 149329999 load imb.: force 24.9% Step Time Lambda 149330000 2986600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95196e+03 1.18353e+04 7.23648e+00 6.34194e+01 -8.90164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37911e+04 -1.49088e+04 -1.22858e+05 3.09276e+04 -9.19307e+04 Temperature Pressure (bar) Constr. rmsd 3.02908e+02 6.13822e+01 2.00012e-04 DD step 149334999 load imb.: force 23.6% Step Time Lambda 149335000 2986700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26393e+03 1.18315e+04 2.38754e+01 7.53434e+01 -8.92976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41425e+04 -1.49698e+04 -1.23215e+05 3.04668e+04 -9.27485e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 -1.15279e+01 1.92701e-04 DD step 149339999 load imb.: force 24.3% Step Time Lambda 149340000 2986800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13579e+03 1.19270e+04 3.24659e+01 3.84141e+01 -8.96430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40547e+04 -1.51641e+04 -1.23728e+05 3.02907e+04 -9.34374e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 -1.00017e+01 1.91806e-04 DD step 149344999 load imb.: force 22.3% Step Time Lambda 149345000 2986900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98959e+03 1.17993e+04 1.62877e+01 5.33115e+01 -8.92994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37909e+04 -1.50592e+04 -1.23291e+05 3.06369e+04 -9.26542e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -5.18386e+01 1.90021e-04 DD step 149349999 load imb.: force 20.7% Step Time Lambda 149350000 2987000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13826e+03 1.18843e+04 1.05725e+01 4.52980e+01 -8.93405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35409e+04 -1.49304e+04 -1.22733e+05 3.07837e+04 -9.19497e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 -9.00645e+01 1.96116e-04 DD step 149354999 load imb.: force 20.6% Step Time Lambda 149355000 2987100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05489e+03 1.18084e+04 2.40613e+01 6.53397e+01 -8.96813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36209e+04 -1.49627e+04 -1.23312e+05 3.03074e+04 -9.30049e+04 Temperature Pressure (bar) Constr. rmsd 2.96834e+02 -5.53995e+01 2.11658e-04 DD step 149359999 load imb.: force 22.9% Step Time Lambda 149360000 2987200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03325e+03 1.18878e+04 1.10657e+01 5.85949e+01 -8.99902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40801e+04 -1.51050e+04 -1.24185e+05 3.01878e+04 -9.39968e+04 Temperature Pressure (bar) Constr. rmsd 2.95663e+02 2.82437e+01 2.01017e-04 DD step 149364999 load imb.: force 23.3% Step Time Lambda 149365000 2987300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18311e+03 1.21851e+04 1.09764e+01 4.77660e+01 -8.93091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44075e+04 -1.51882e+04 -1.23478e+05 3.05348e+04 -9.29431e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -3.32631e+01 1.90405e-04 DD step 149369999 load imb.: force 22.3% Step Time Lambda 149370000 2987400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89914e+03 1.19922e+04 2.83232e+01 4.63830e+01 -8.97895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41342e+04 -1.51031e+04 -1.24061e+05 3.11601e+04 -9.29006e+04 Temperature Pressure (bar) Constr. rmsd 3.05185e+02 -1.79059e+01 2.01834e-04 DD step 149374999 load imb.: force 24.0% Step Time Lambda 149375000 2987500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99324e+03 1.18994e+04 1.82107e+01 7.32838e+01 -8.89318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41776e+04 -1.50469e+04 -1.23172e+05 3.06920e+04 -9.24802e+04 Temperature Pressure (bar) Constr. rmsd 3.00601e+02 1.82638e+01 1.92314e-04 DD step 149379999 load imb.: force 23.4% Step Time Lambda 149380000 2987600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13803e+03 1.19305e+04 1.90985e+01 4.27796e+01 -8.93741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39084e+04 -1.51257e+04 -1.23278e+05 3.04547e+04 -9.28232e+04 Temperature Pressure (bar) Constr. rmsd 2.98276e+02 2.03419e+01 1.86360e-04 DD step 149384999 load imb.: force 23.7% Step Time Lambda 149385000 2987700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07949e+03 1.18026e+04 1.81620e+01 4.78413e+01 -8.92559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41711e+04 -1.50545e+04 -1.23533e+05 3.10750e+04 -9.24584e+04 Temperature Pressure (bar) Constr. rmsd 3.04352e+02 4.74368e+01 2.09159e-04 DD step 149389999 load imb.: force 21.2% Step Time Lambda 149390000 2987800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93310e+03 1.18693e+04 1.13354e+01 6.69155e+01 -8.90303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38076e+04 -1.49935e+04 -1.22951e+05 3.04587e+04 -9.24921e+04 Temperature Pressure (bar) Constr. rmsd 2.98316e+02 -2.93586e+01 2.00001e-04 DD step 149394999 load imb.: force 21.0% Step Time Lambda 149395000 2987900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03414e+03 1.17921e+04 2.31025e+01 8.01864e+01 -8.97966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35560e+04 -1.49396e+04 -1.23363e+05 3.08602e+04 -9.25026e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 -4.91155e+01 1.92436e-04 DD step 149399999 load imb.: force 22.0% Step Time Lambda 149400000 2988000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20334e+03 1.18931e+04 2.31760e+01 6.53213e+01 -8.92919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34301e+04 -1.49693e+04 -1.22506e+05 3.07170e+04 -9.17895e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 -6.80075e+01 1.94818e-04 DD step 149404999 load imb.: force 20.5% Step Time Lambda 149405000 2988100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19652e+03 1.18554e+04 2.99711e+01 4.11366e+01 -8.94817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35766e+04 -1.49609e+04 -1.22896e+05 3.04589e+04 -9.24372e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 3.54754e+01 1.99936e-04 DD step 149409999 load imb.: force 22.5% Step Time Lambda 149410000 2988200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87516e+03 1.19905e+04 2.55965e+01 7.18472e+01 -8.96334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40848e+04 -1.50090e+04 -1.23764e+05 3.07580e+04 -9.30061e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 -3.58401e+01 1.96152e-04 DD step 149414999 load imb.: force 23.3% Step Time Lambda 149415000 2988300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03339e+03 1.18234e+04 2.12002e+01 4.53107e+01 -8.91772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39379e+04 -1.49608e+04 -1.23153e+05 3.00862e+04 -9.30665e+04 Temperature Pressure (bar) Constr. rmsd 2.94668e+02 9.44583e+01 1.92452e-04 DD step 149419999 load imb.: force 23.5% Step Time Lambda 149420000 2988400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18751e+03 1.16551e+04 2.25983e+01 6.08173e+01 -8.87308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37421e+04 -1.49932e+04 -1.22540e+05 3.07287e+04 -9.18113e+04 Temperature Pressure (bar) Constr. rmsd 3.00960e+02 -8.72176e+01 2.08311e-04 DD step 149424999 load imb.: force 20.4% Step Time Lambda 149425000 2988500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16605e+03 1.18493e+04 3.39975e+01 6.43709e+01 -8.93673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38207e+04 -1.49419e+04 -1.23016e+05 3.04131e+04 -9.26031e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 -5.79267e+00 1.87866e-04 DD step 149429999 load imb.: force 21.1% Step Time Lambda 149430000 2988600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18308e+03 1.20771e+04 2.76360e+01 5.88496e+01 -8.86949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39839e+04 -1.51017e+04 -1.22434e+05 3.03412e+04 -9.20926e+04 Temperature Pressure (bar) Constr. rmsd 2.97165e+02 -4.63985e+01 2.03368e-04 DD step 149434999 load imb.: force 20.0% Step Time Lambda 149435000 2988700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05937e+03 1.19072e+04 9.48251e+00 8.44910e+01 -8.89790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47490e+04 -1.51692e+04 -1.23837e+05 3.06069e+04 -9.32299e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 5.35131e+01 1.93249e-04 DD step 149439999 load imb.: force 22.6% Step Time Lambda 149440000 2988800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33013e+03 1.20607e+04 3.01752e+01 5.60943e+01 -8.87773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45007e+04 -1.51957e+04 -1.22997e+05 3.07012e+04 -9.22954e+04 Temperature Pressure (bar) Constr. rmsd 3.00691e+02 -5.33907e+01 1.90338e-04 DD step 149444999 load imb.: force 21.2% Step Time Lambda 149445000 2988900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03490e+03 1.18977e+04 1.73332e+01 9.25740e+01 -8.90361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41711e+04 -1.50974e+04 -1.23262e+05 3.04498e+04 -9.28123e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 -8.82468e+01 2.02025e-04 DD step 149449999 load imb.: force 21.6% Step Time Lambda 149450000 2989000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93575e+03 1.19523e+04 1.62949e+01 7.02454e+01 -8.88509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37203e+04 -1.50373e+04 -1.22634e+05 3.10924e+04 -9.15415e+04 Temperature Pressure (bar) Constr. rmsd 3.04522e+02 -2.71762e+01 1.97644e-04 DD step 149454999 load imb.: force 21.8% Step Time Lambda 149455000 2989100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06134e+03 1.17821e+04 4.51487e+01 6.33013e+01 -8.92294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36849e+04 -1.49806e+04 -1.22943e+05 3.09274e+04 -9.20156e+04 Temperature Pressure (bar) Constr. rmsd 3.02906e+02 -6.11501e-01 2.07739e-04 DD step 149459999 load imb.: force 21.8% Step Time Lambda 149460000 2989200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04602e+03 1.19180e+04 1.79678e+01 4.47289e+01 -8.93721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39787e+04 -1.50215e+04 -1.23346e+05 3.07971e+04 -9.25485e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 2.87802e+01 2.08305e-04 DD step 149464999 load imb.: force 21.3% Step Time Lambda 149465000 2989300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20283e+03 1.18807e+04 1.95359e+01 5.42183e+01 -8.99804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36533e+04 -1.50655e+04 -1.23542e+05 3.07297e+04 -9.28122e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -8.52766e+01 1.98883e-04 DD step 149469999 load imb.: force 23.0% Step Time Lambda 149470000 2989400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06417e+03 1.20803e+04 1.36922e+01 5.79992e+01 -8.89808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41429e+04 -1.52180e+04 -1.23126e+05 3.03957e+04 -9.27298e+04 Temperature Pressure (bar) Constr. rmsd 2.97698e+02 -1.12916e+01 1.77819e-04 DD step 149474999 load imb.: force 25.5% Step Time Lambda 149475000 2989500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05416e+03 1.19220e+04 1.55092e+01 6.65237e+01 -8.88619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41903e+04 -1.50909e+04 -1.23085e+05 3.03296e+04 -9.27554e+04 Temperature Pressure (bar) Constr. rmsd 2.97051e+02 2.29454e+01 1.85595e-04 DD step 149479999 load imb.: force 24.6% Step Time Lambda 149480000 2989600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13505e+03 1.20129e+04 2.43107e+01 4.58604e+01 -8.94754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34552e+04 -1.51399e+04 -1.22852e+05 3.05157e+04 -9.23367e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 2.42061e+01 2.01530e-04 DD step 149484999 load imb.: force 19.4% Step Time Lambda 149485000 2989700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94889e+03 1.20531e+04 1.21605e+01 6.66372e+01 -8.92881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45118e+04 -1.50836e+04 -1.23803e+05 3.06479e+04 -9.31548e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 4.18109e+01 1.88351e-04 DD step 149489999 load imb.: force 22.3% Step Time Lambda 149490000 2989800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03097e+03 1.19022e+04 2.06890e+01 7.39142e+01 -8.90103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36455e+04 -1.51418e+04 -1.22770e+05 3.10469e+04 -9.17230e+04 Temperature Pressure (bar) Constr. rmsd 3.04077e+02 -8.90944e+01 2.04572e-04 DD step 149494999 load imb.: force 20.5% Step Time Lambda 149495000 2989900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18909e+03 1.18466e+04 1.29631e+01 8.08645e+01 -8.95250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44655e+04 -1.50533e+04 -1.23914e+05 3.04724e+04 -9.34420e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 -5.30491e+01 1.96616e-04 DD step 149499999 load imb.: force 23.3% Step Time Lambda 149500000 2990000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96684e+03 1.18595e+04 1.38246e+01 6.44139e+01 -8.89693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38534e+04 -1.50287e+04 -1.22947e+05 3.05897e+04 -9.23571e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 1.81618e+01 1.81526e-04 DD step 149504999 load imb.: force 20.3% Step Time Lambda 149505000 2990100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06362e+03 1.17886e+04 1.35564e+01 5.02533e+01 -8.96138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42698e+04 -1.49797e+04 -1.23947e+05 3.06524e+04 -9.32949e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 -6.76321e+01 1.90925e-04 DD step 149509999 load imb.: force 22.6% Step Time Lambda 149510000 2990200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00623e+03 1.17729e+04 2.67640e+01 8.66423e+01 -8.94864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39397e+04 -1.50133e+04 -1.23547e+05 3.06552e+04 -9.28917e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 1.23089e+02 2.01516e-04 DD step 149514999 load imb.: force 23.2% Step Time Lambda 149515000 2990300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08024e+03 1.21436e+04 2.09165e+01 5.92446e+01 -8.96892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.52295e+04 -1.24184e+05 3.04256e+04 -9.37580e+04 Temperature Pressure (bar) Constr. rmsd 2.97991e+02 1.43964e+01 2.01881e-04 DD step 149519999 load imb.: force 22.6% Step Time Lambda 149520000 2990400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02090e+03 1.16503e+04 1.23798e+01 6.66742e+01 -8.89126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37699e+04 -1.48874e+04 -1.22820e+05 3.09480e+04 -9.18718e+04 Temperature Pressure (bar) Constr. rmsd 3.03108e+02 -3.41268e+01 2.10147e-04 DD step 149524999 load imb.: force 23.5% Step Time Lambda 149525000 2990500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94291e+03 1.20696e+04 1.24353e+01 5.59658e+01 -8.89144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43039e+04 -1.50614e+04 -1.23199e+05 3.05684e+04 -9.26304e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -2.02447e+01 2.02127e-04 DD step 149529999 load imb.: force 20.4% Step Time Lambda 149530000 2990600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10174e+03 1.19339e+04 2.33976e+01 6.29570e+01 -8.94714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42626e+04 -1.50384e+04 -1.23650e+05 3.06155e+04 -9.30349e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 1.15812e+02 1.91734e-04 Writing checkpoint, step 149531855 at Mon Apr 6 18:46:50 2015 DD step 149534999 load imb.: force 20.1% Step Time Lambda 149535000 2990700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11770e+03 1.19022e+04 9.75883e+00 6.43890e+01 -8.98069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38506e+04 -1.51277e+04 -1.23691e+05 3.03886e+04 -9.33025e+04 Temperature Pressure (bar) Constr. rmsd 2.97629e+02 -1.84710e+01 2.02840e-04 DD step 149539999 load imb.: force 21.2% Step Time Lambda 149540000 2990800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23159e+03 1.18270e+04 2.72106e+01 5.89903e+01 -8.97333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37171e+04 -1.49530e+04 -1.23259e+05 3.09966e+04 -9.22619e+04 Temperature Pressure (bar) Constr. rmsd 3.03584e+02 1.14396e+02 2.04739e-04 DD step 149544999 load imb.: force 23.9% Step Time Lambda 149545000 2990900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02380e+03 1.20236e+04 1.72124e+01 7.61026e+01 -8.97127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48793e+04 -1.50842e+04 -1.24535e+05 3.07282e+04 -9.38073e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 7.41942e+01 1.76582e-04 DD step 149549999 load imb.: force 23.1% Step Time Lambda 149550000 2991000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04962e+03 1.18406e+04 1.27799e+01 7.82154e+01 -8.95753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38678e+04 -1.49755e+04 -1.23437e+05 3.05258e+04 -9.29115e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 5.50121e+01 1.91875e-04 DD step 149554999 load imb.: force 21.0% Step Time Lambda 149555000 2991100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16114e+03 1.20081e+04 9.08256e+00 5.55799e+01 -8.92413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44320e+04 -1.51274e+04 -1.23567e+05 3.11085e+04 -9.24583e+04 Temperature Pressure (bar) Constr. rmsd 3.04680e+02 6.14056e+01 1.99941e-04 DD step 149559999 load imb.: force 20.7% Step Time Lambda 149560000 2991200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96448e+03 1.17147e+04 1.75608e+01 5.92004e+01 -8.92638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32578e+04 -1.50051e+04 -1.22771e+05 3.08023e+04 -9.19685e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 8.54815e+00 1.97734e-04 DD step 149564999 load imb.: force 23.1% Step Time Lambda 149565000 2991300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00907e+03 1.19648e+04 2.94914e+01 7.46501e+01 -8.91523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37470e+04 -1.50427e+04 -1.22864e+05 3.05788e+04 -9.22852e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -4.91183e+01 1.93156e-04 DD step 149569999 load imb.: force 22.8% Step Time Lambda 149570000 2991400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11855e+03 1.18067e+04 4.44723e+01 5.14845e+01 -8.89436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38442e+04 -1.50263e+04 -1.22793e+05 3.07954e+04 -9.19976e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 -4.58522e+01 1.96420e-04 DD step 149574999 load imb.: force 22.7% Step Time Lambda 149575000 2991500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20196e+03 1.19652e+04 2.74996e+01 7.99395e+01 -8.92989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37637e+04 -1.49170e+04 -1.22705e+05 3.11033e+04 -9.16017e+04 Temperature Pressure (bar) Constr. rmsd 3.04629e+02 2.18347e+01 1.96913e-04 DD step 149579999 load imb.: force 20.3% Step Time Lambda 149580000 2991600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86488e+03 1.19976e+04 1.86105e+01 5.18187e+01 -8.97606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32582e+04 -1.49386e+04 -1.23025e+05 3.05834e+04 -9.24412e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 -4.33289e+01 2.01220e-04 DD step 149584999 load imb.: force 22.6% Step Time Lambda 149585000 2991700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25168e+03 1.16690e+04 2.06930e+01 5.98488e+01 -8.96681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33581e+04 -1.48821e+04 -1.22907e+05 3.09494e+04 -9.19577e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 4.33895e+01 2.02301e-04 DD step 149589999 load imb.: force 20.8% Step Time Lambda 149590000 2991800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07110e+03 1.18510e+04 2.48813e+01 4.95187e+01 -8.99004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31461e+04 -1.48972e+04 -1.22947e+05 3.04163e+04 -9.25308e+04 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 -8.08515e+01 1.94889e-04 DD step 149594999 load imb.: force 21.4% Step Time Lambda 149595000 2991900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12178e+03 1.18845e+04 2.33343e+01 5.57458e+01 -8.94852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39259e+04 -1.51143e+04 -1.23440e+05 3.09913e+04 -9.24487e+04 Temperature Pressure (bar) Constr. rmsd 3.03532e+02 -1.89912e+01 1.96327e-04 DD step 149599999 load imb.: force 20.7% Step Time Lambda 149600000 2992000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20479e+03 1.19799e+04 2.52019e+01 5.24931e+01 -8.91415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37201e+04 -1.50006e+04 -1.22600e+05 3.05904e+04 -9.20094e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 -7.52530e+01 2.05274e-04 DD step 149604999 load imb.: force 23.7% Step Time Lambda 149605000 2992100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17174e+03 1.19962e+04 2.07005e+01 5.18895e+01 -8.99228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38073e+04 -1.50571e+04 -1.23547e+05 3.02188e+04 -9.33279e+04 Temperature Pressure (bar) Constr. rmsd 2.95966e+02 -2.68802e+01 1.83678e-04 DD step 149609999 load imb.: force 22.7% Step Time Lambda 149610000 2992200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97986e+03 1.18113e+04 3.68517e+01 4.30464e+01 -8.96487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38063e+04 -1.50550e+04 -1.23639e+05 3.07330e+04 -9.29060e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 -2.05758e+01 1.99911e-04 DD step 149614999 load imb.: force 20.3% Step Time Lambda 149615000 2992300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93884e+03 1.20632e+04 1.85629e+01 6.01085e+01 -8.92288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41945e+04 -1.49479e+04 -1.23290e+05 3.02497e+04 -9.30408e+04 Temperature Pressure (bar) Constr. rmsd 2.96269e+02 6.49227e+00 1.97159e-04 DD step 149619999 load imb.: force 21.2% Step Time Lambda 149620000 2992400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17347e+03 1.19230e+04 1.94991e+01 5.77212e+01 -8.96875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35989e+04 -1.50005e+04 -1.23113e+05 3.06446e+04 -9.24685e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 1.28041e+01 1.85202e-04 DD step 149624999 load imb.: force 21.8% Step Time Lambda 149625000 2992500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12789e+03 1.18885e+04 1.97788e+01 6.91061e+01 -8.92525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41574e+04 -1.50035e+04 -1.23308e+05 3.08899e+04 -9.24181e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 -5.11463e+01 1.96354e-04 DD step 149629999 load imb.: force 24.6% Step Time Lambda 149630000 2992600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09722e+03 1.19967e+04 2.17019e+01 6.14370e+01 -8.89728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38456e+04 -1.48729e+04 -1.22514e+05 3.07979e+04 -9.17165e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 1.75516e+01 1.90986e-04 DD step 149634999 load imb.: force 21.2% Step Time Lambda 149635000 2992700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87586e+03 1.18934e+04 1.17424e+01 6.07616e+01 -8.85360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42173e+04 -1.49325e+04 -1.22844e+05 3.13889e+04 -9.14552e+04 Temperature Pressure (bar) Constr. rmsd 3.07426e+02 6.02791e+01 2.11643e-04 DD step 149639999 load imb.: force 22.9% Step Time Lambda 149640000 2992800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02487e+03 1.19708e+04 3.17549e+01 5.17580e+01 -8.91108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44060e+04 -1.49818e+04 -1.23419e+05 3.04568e+04 -9.29626e+04 Temperature Pressure (bar) Constr. rmsd 2.98298e+02 -1.40334e+01 2.01338e-04 DD step 149644999 load imb.: force 21.1% Step Time Lambda 149645000 2992900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12082e+03 1.19264e+04 1.84312e+01 4.20383e+01 -8.86889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42708e+04 -1.50324e+04 -1.22884e+05 3.11253e+04 -9.17590e+04 Temperature Pressure (bar) Constr. rmsd 3.04845e+02 3.12602e+01 2.10065e-04 DD step 149649999 load imb.: force 22.8% Step Time Lambda 149650000 2993000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05592e+03 1.19708e+04 2.99939e+01 5.09577e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43882e+04 -1.50902e+04 -1.23713e+05 3.06163e+04 -9.30962e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 -8.74920e+00 1.94212e-04 DD step 149654999 load imb.: force 23.4% Step Time Lambda 149655000 2993100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17679e+03 1.18922e+04 2.68001e+01 6.72731e+01 -9.01197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36359e+04 -1.49650e+04 -1.23558e+05 3.05509e+04 -9.30067e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 -2.45654e+01 1.99602e-04 DD step 149659999 load imb.: force 20.6% Step Time Lambda 149660000 2993200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12714e+03 1.19461e+04 2.13259e+01 5.18904e+01 -8.90233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48053e+04 -1.50550e+04 -1.23737e+05 3.03076e+04 -9.34296e+04 Temperature Pressure (bar) Constr. rmsd 2.96836e+02 -1.96308e+00 1.92311e-04 DD step 149664999 load imb.: force 21.2% Step Time Lambda 149665000 2993300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00649e+03 1.19108e+04 2.07525e+01 6.21973e+01 -8.91242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38416e+04 -1.49372e+04 -1.22903e+05 3.02656e+04 -9.26372e+04 Temperature Pressure (bar) Constr. rmsd 2.96424e+02 -3.17895e+01 1.88594e-04 DD step 149669999 load imb.: force 21.3% Step Time Lambda 149670000 2993400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05238e+03 1.19859e+04 2.20272e+01 7.41778e+01 -8.99234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35288e+04 -1.48841e+04 -1.23202e+05 3.04515e+04 -9.27503e+04 Temperature Pressure (bar) Constr. rmsd 2.98246e+02 6.62393e-01 1.95037e-04 DD step 149674999 load imb.: force 21.3% Step Time Lambda 149675000 2993500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14179e+03 1.19509e+04 1.49460e+01 6.27635e+01 -8.93744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42177e+04 -1.49962e+04 -1.23418e+05 3.09214e+04 -9.24965e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 -7.89447e+01 2.09212e-04 DD step 149679999 load imb.: force 23.4% Step Time Lambda 149680000 2993600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21732e+03 1.19840e+04 1.32745e+01 6.36484e+01 -8.94750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44240e+04 -1.51850e+04 -1.23806e+05 3.06217e+04 -9.31841e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -1.36398e+01 1.96556e-04 DD step 149684999 load imb.: force 22.5% Step Time Lambda 149685000 2993700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06970e+03 1.18383e+04 1.98038e+01 5.66172e+01 -8.89196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41480e+04 -1.50624e+04 -1.23145e+05 3.06425e+04 -9.25030e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 4.86351e+01 1.97935e-04 DD step 149689999 load imb.: force 23.6% Step Time Lambda 149690000 2993800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09406e+03 1.16546e+04 2.05579e+01 6.61806e+01 -8.98470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34669e+04 -1.48716e+04 -1.23350e+05 3.06562e+04 -9.26938e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 -2.76795e+01 1.94213e-04 DD step 149694999 load imb.: force 23.7% Step Time Lambda 149695000 2993900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91635e+03 1.16374e+04 3.28655e+01 6.48776e+01 -8.94840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42313e+04 -1.47245e+04 -1.23788e+05 2.99493e+04 -9.38389e+04 Temperature Pressure (bar) Constr. rmsd 2.93327e+02 1.03589e+02 1.88466e-04 DD step 149699999 load imb.: force 22.6% Step Time Lambda 149700000 2994000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19516e+03 1.18926e+04 2.45680e+01 5.37903e+01 -8.95587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38787e+04 -1.51317e+04 -1.23403e+05 3.08607e+04 -9.25421e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 4.07983e+01 1.99347e-04 DD step 149704999 load imb.: force 26.7% Step Time Lambda 149705000 2994100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04376e+03 1.17188e+04 2.71380e+01 7.17461e+01 -8.97674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33426e+04 -1.48560e+04 -1.23105e+05 3.07987e+04 -9.23058e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -1.10066e+02 1.96922e-04 DD step 149709999 load imb.: force 20.0% Step Time Lambda 149710000 2994200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07981e+03 1.22819e+04 1.00067e+01 5.61830e+01 -8.91110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47524e+04 -1.52658e+04 -1.23701e+05 3.08008e+04 -9.29004e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 -3.88676e+00 2.07822e-04 DD step 149714999 load imb.: force 21.6% Step Time Lambda 149715000 2994300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88939e+03 1.19336e+04 1.26321e+01 6.34713e+01 -8.87816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40838e+04 -1.50363e+04 -1.23003e+05 3.07890e+04 -9.22136e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 1.00964e+02 1.91640e-04 DD step 149719999 load imb.: force 21.6% Step Time Lambda 149720000 2994400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99134e+03 1.18686e+04 7.69253e+00 4.86110e+01 -8.93927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32592e+04 -1.49618e+04 -1.22697e+05 3.08274e+04 -9.18700e+04 Temperature Pressure (bar) Constr. rmsd 3.01927e+02 -3.65612e+01 2.03591e-04 DD step 149724999 load imb.: force 23.3% Step Time Lambda 149725000 2994500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91958e+03 1.19327e+04 2.41461e+01 7.32264e+01 -8.86190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41982e+04 -1.49802e+04 -1.22848e+05 3.06887e+04 -9.21591e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 -9.74303e+01 1.99339e-04 DD step 149729999 load imb.: force 23.1% Step Time Lambda 149730000 2994600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08555e+03 1.18865e+04 1.66218e+01 5.63596e+01 -8.94524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39234e+04 -1.50873e+04 -1.23418e+05 3.05657e+04 -9.28525e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 -2.18744e+01 2.01393e-04 DD step 149734999 load imb.: force 21.9% Step Time Lambda 149735000 2994700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08900e+03 1.19474e+04 9.27423e+00 6.13726e+01 -8.98269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37977e+04 -1.50015e+04 -1.23519e+05 3.09306e+04 -9.25883e+04 Temperature Pressure (bar) Constr. rmsd 3.02938e+02 -1.48505e+01 1.96031e-04 DD step 149739999 load imb.: force 21.4% Step Time Lambda 149740000 2994800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93553e+03 1.19385e+04 2.78130e+01 7.05698e+01 -8.93791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41429e+04 -1.49662e+04 -1.23516e+05 3.06769e+04 -9.28389e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 -3.66342e+01 1.97126e-04 DD step 149744999 load imb.: force 22.3% Step Time Lambda 149745000 2994900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69397e+03 1.17861e+04 1.67334e+01 8.30721e+01 -8.88849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37368e+04 -1.47344e+04 -1.22776e+05 3.06587e+04 -9.21176e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 6.07338e+01 2.02295e-04 DD step 149749999 load imb.: force 19.1% Step Time Lambda 149750000 2995000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94709e+03 1.17981e+04 1.44969e+01 4.42612e+01 -8.97467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39166e+04 -1.48647e+04 -1.23724e+05 3.09821e+04 -9.27419e+04 Temperature Pressure (bar) Constr. rmsd 3.03442e+02 -5.69233e+01 1.97673e-04 DD step 149754999 load imb.: force 19.2% Step Time Lambda 149755000 2995100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25822e+03 1.18915e+04 1.90385e+01 5.28349e+01 -8.92492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43663e+04 -1.51314e+04 -1.23525e+05 3.08510e+04 -9.26743e+04 Temperature Pressure (bar) Constr. rmsd 3.02158e+02 -5.61563e+01 1.94141e-04 DD step 149759999 load imb.: force 21.5% Step Time Lambda 149760000 2995200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13663e+03 1.17354e+04 1.70183e+01 6.26134e+01 -8.97684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36341e+04 -1.49926e+04 -1.23444e+05 3.07405e+04 -9.27030e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 -5.10877e+01 1.99564e-04 DD step 149764999 load imb.: force 26.8% Step Time Lambda 149765000 2995300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05384e+03 1.19245e+04 4.74202e+00 4.45209e+01 -8.94785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35229e+04 -1.49002e+04 -1.22874e+05 3.06288e+04 -9.22452e+04 Temperature Pressure (bar) Constr. rmsd 2.99982e+02 -1.32160e+01 1.90422e-04 DD step 149769999 load imb.: force 22.2% Step Time Lambda 149770000 2995400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04258e+03 1.18889e+04 2.47350e+01 6.41556e+01 -8.96601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45732e+04 -1.50838e+04 -1.24297e+05 3.04070e+04 -9.38897e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 1.42101e+01 2.00700e-04 DD step 149774999 load imb.: force 22.1% Step Time Lambda 149775000 2995500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06212e+03 1.17745e+04 1.29301e+01 5.73342e+01 -8.91224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45087e+04 -1.50570e+04 -1.23781e+05 3.09795e+04 -9.28017e+04 Temperature Pressure (bar) Constr. rmsd 3.03416e+02 -5.86400e+00 2.10832e-04 DD step 149779999 load imb.: force 21.9% Step Time Lambda 149780000 2995600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32002e+03 1.19037e+04 3.51579e+01 8.17675e+01 -8.93352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40263e+04 -1.51477e+04 -1.23169e+05 3.08403e+04 -9.23283e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 9.02618e+01 2.05533e-04 DD step 149784999 load imb.: force 18.6% Step Time Lambda 149785000 2995700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92240e+03 1.20221e+04 1.83141e+01 6.24752e+01 -8.91893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42796e+04 -1.50093e+04 -1.23453e+05 3.04462e+04 -9.30066e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 4.27113e+01 2.06213e-04 DD step 149789999 load imb.: force 25.6% Step Time Lambda 149790000 2995800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11983e+03 1.17632e+04 8.49813e+00 5.53497e+01 -8.94198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34002e+04 -1.49501e+04 -1.22823e+05 3.02919e+04 -9.25313e+04 Temperature Pressure (bar) Constr. rmsd 2.96682e+02 7.65561e+01 1.95868e-04 DD step 149794999 load imb.: force 22.4% Step Time Lambda 149795000 2995900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92010e+03 1.18651e+04 1.88017e+01 5.32355e+01 -8.93648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45129e+04 -1.49904e+04 -1.24011e+05 3.07601e+04 -9.32507e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 9.09201e+01 1.98215e-04 DD step 149799999 load imb.: force 21.6% Step Time Lambda 149800000 2996000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13061e+03 1.18588e+04 1.34734e+01 4.93511e+01 -8.96639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42315e+04 -1.51941e+04 -1.24037e+05 3.01757e+04 -9.38616e+04 Temperature Pressure (bar) Constr. rmsd 2.95544e+02 -6.58678e+01 2.01172e-04 DD step 149804999 load imb.: force 20.2% Step Time Lambda 149805000 2996100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97580e+03 1.18908e+04 2.04450e+01 5.99748e+01 -8.91218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36338e+04 -1.49664e+04 -1.22775e+05 3.06127e+04 -9.21623e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 1.08506e+01 1.98654e-04 DD step 149809999 load imb.: force 20.9% Step Time Lambda 149810000 2996200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93580e+03 1.19537e+04 1.62975e+01 4.96655e+01 -8.89270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43312e+04 -1.49896e+04 -1.23292e+05 3.00573e+04 -9.32351e+04 Temperature Pressure (bar) Constr. rmsd 2.94384e+02 4.37314e+01 1.93822e-04 DD step 149814999 load imb.: force 21.5% Step Time Lambda 149815000 2996300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17008e+03 1.20469e+04 7.07026e+00 5.44243e+01 -8.91867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46022e+04 -1.51170e+04 -1.23627e+05 3.09003e+04 -9.27270e+04 Temperature Pressure (bar) Constr. rmsd 3.02641e+02 8.57347e+00 2.01458e-04 DD step 149819999 load imb.: force 22.9% Step Time Lambda 149820000 2996400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16415e+03 1.17948e+04 1.55507e+01 6.05377e+01 -8.94632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33985e+04 -1.50894e+04 -1.22916e+05 3.07635e+04 -9.21526e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 -5.81874e+01 1.94713e-04 DD step 149824999 load imb.: force 19.8% Step Time Lambda 149825000 2996500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09010e+03 1.18680e+04 2.46796e+01 5.28187e+01 -8.98281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41465e+04 -1.50987e+04 -1.24038e+05 3.04812e+04 -9.35565e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 -1.99155e+01 1.96633e-04 DD step 149829999 load imb.: force 24.0% Step Time Lambda 149830000 2996600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10631e+03 1.17872e+04 2.93370e+01 6.26097e+01 -9.00707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40594e+04 -1.49958e+04 -1.24140e+05 3.12168e+04 -9.29237e+04 Temperature Pressure (bar) Constr. rmsd 3.05741e+02 -2.94047e+01 1.92984e-04 DD step 149834999 load imb.: force 20.7% Step Time Lambda 149835000 2996700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08084e+03 1.17218e+04 8.35911e+00 6.18387e+01 -8.92067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34332e+04 -1.49514e+04 -1.22718e+05 3.05357e+04 -9.21827e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 -1.21241e+02 2.05956e-04 DD step 149839999 load imb.: force 22.7% Step Time Lambda 149840000 2996800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14214e+03 1.17942e+04 1.59121e+01 8.99015e+01 -8.91423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40389e+04 -1.51129e+04 -1.23252e+05 3.07583e+04 -9.24938e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 1.11786e+02 1.97887e-04 DD step 149844999 load imb.: force 21.0% Step Time Lambda 149845000 2996900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07186e+03 1.18854e+04 2.56745e+01 5.19003e+01 -8.98007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40336e+04 -1.50331e+04 -1.23833e+05 3.04218e+04 -9.34108e+04 Temperature Pressure (bar) Constr. rmsd 2.97954e+02 4.87074e+01 1.95167e-04 DD step 149849999 load imb.: force 21.7% Step Time Lambda 149850000 2997000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92402e+03 1.16915e+04 1.95244e+01 4.88500e+01 -8.95187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32033e+04 -1.49676e+04 -1.23006e+05 3.06566e+04 -9.23490e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 -9.66483e+00 2.03257e-04 DD step 149854999 load imb.: force 22.0% Step Time Lambda 149855000 2997100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92649e+03 1.18153e+04 1.21193e+01 5.15350e+01 -9.02342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38867e+04 -1.48979e+04 -1.24213e+05 3.09258e+04 -9.32875e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 8.61235e+01 2.02320e-04 DD step 149859999 load imb.: force 23.3% Step Time Lambda 149860000 2997200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23926e+03 1.22762e+04 1.40995e+01 7.12559e+01 -8.94449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45256e+04 -1.52810e+04 -1.23651e+05 3.01472e+04 -9.35035e+04 Temperature Pressure (bar) Constr. rmsd 2.95265e+02 -3.58285e+01 1.82254e-04 DD step 149864999 load imb.: force 21.6% Step Time Lambda 149865000 2997300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32336e+03 1.18283e+04 2.76907e+01 5.32208e+01 -8.94119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43208e+04 -1.51569e+04 -1.23657e+05 3.04915e+04 -9.31654e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 -3.30347e+01 2.00119e-04 DD step 149869999 load imb.: force 24.2% Step Time Lambda 149870000 2997400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30948e+03 1.20115e+04 3.25881e+01 4.32481e+01 -8.98356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43277e+04 -1.52953e+04 -1.24062e+05 3.05465e+04 -9.35153e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 7.16511e+01 1.86261e-04 DD step 149874999 load imb.: force 21.4% Step Time Lambda 149875000 2997500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00941e+03 1.19735e+04 2.48993e+01 5.01657e+01 -8.93938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41981e+04 -1.51390e+04 -1.23673e+05 3.06613e+04 -9.30115e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 8.23795e+01 2.00644e-04 DD step 149879999 load imb.: force 23.4% Step Time Lambda 149880000 2997600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91279e+03 1.18141e+04 1.50221e+01 7.28228e+01 -8.97664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34559e+04 -1.48569e+04 -1.23265e+05 3.11340e+04 -9.21305e+04 Temperature Pressure (bar) Constr. rmsd 3.04930e+02 -4.72163e+00 1.95071e-04 DD step 149884999 load imb.: force 24.3% Step Time Lambda 149885000 2997700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09276e+03 1.18243e+04 1.02384e+01 6.35045e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34809e+04 -1.48405e+04 -1.22518e+05 3.06006e+04 -9.19177e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 6.13519e+00 2.00241e-04 DD step 149889999 load imb.: force 20.5% Step Time Lambda 149890000 2997800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06704e+03 1.20369e+04 4.34908e+01 4.89480e+01 -8.92719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42417e+04 -1.52166e+04 -1.23534e+05 3.04396e+04 -9.30942e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 -4.96013e+01 1.88008e-04 DD step 149894999 load imb.: force 21.6% Step Time Lambda 149895000 2997900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97240e+03 1.17896e+04 1.66907e+01 3.91652e+01 -8.94807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38094e+04 -1.49961e+04 -1.23468e+05 3.05967e+04 -9.28716e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -7.86644e+01 1.92653e-04 DD step 149899999 load imb.: force 22.5% Step Time Lambda 149900000 2998000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03819e+03 1.18731e+04 2.15687e+01 6.33935e+01 -8.90127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37782e+04 -1.50370e+04 -1.22832e+05 3.01973e+04 -9.26344e+04 Temperature Pressure (bar) Constr. rmsd 2.95755e+02 1.24154e+02 1.99528e-04 DD step 149904999 load imb.: force 21.6% Step Time Lambda 149905000 2998100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04722e+03 1.19865e+04 2.37592e+01 5.66550e+01 -8.90726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44426e+04 -1.51130e+04 -1.23514e+05 3.07868e+04 -9.27273e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 1.83258e+01 1.98191e-04 DD step 149909999 load imb.: force 20.0% Step Time Lambda 149910000 2998200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16169e+03 1.20541e+04 2.24701e+01 5.65739e+01 -8.88868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42997e+04 -1.51151e+04 -1.23007e+05 3.08330e+04 -9.21738e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 3.62721e+01 2.02768e-04 DD step 149914999 load imb.: force 20.4% Step Time Lambda 149915000 2998300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00210e+03 1.18180e+04 1.12898e+01 5.39808e+01 -8.92285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38482e+04 -1.50179e+04 -1.23209e+05 3.03051e+04 -9.29042e+04 Temperature Pressure (bar) Constr. rmsd 2.96811e+02 4.60048e+01 1.90147e-04 DD step 149919999 load imb.: force 23.0% Step Time Lambda 149920000 2998400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11048e+03 1.19486e+04 1.82422e+01 6.25051e+01 -8.99837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38129e+04 -1.52047e+04 -1.23861e+05 3.05826e+04 -9.32789e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -7.11947e+01 1.90192e-04 DD step 149924999 load imb.: force 19.6% Step Time Lambda 149925000 2998500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01991e+03 1.19409e+04 1.93846e+01 4.81998e+01 -8.93534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42705e+04 -1.50387e+04 -1.23634e+05 3.05769e+04 -9.30572e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 1.42202e+02 1.89209e-04 DD step 149929999 load imb.: force 21.4% Step Time Lambda 149930000 2998600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32166e+03 1.20337e+04 9.43488e+00 6.29352e+01 -8.93662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41823e+04 -1.51936e+04 -1.23314e+05 3.05602e+04 -9.27540e+04 Temperature Pressure (bar) Constr. rmsd 2.99310e+02 2.78433e+01 1.93999e-04 DD step 149934999 load imb.: force 20.4% Step Time Lambda 149935000 2998700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96788e+03 1.20906e+04 1.41344e+01 8.02644e+01 -8.97294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46751e+04 -1.51616e+04 -1.24413e+05 3.08030e+04 -9.36103e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 3.71654e+01 1.91636e-04 DD step 149939999 load imb.: force 25.2% Step Time Lambda 149940000 2998800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88233e+03 1.19160e+04 1.91037e+01 3.56333e+01 -8.99045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41165e+04 -1.50375e+04 -1.24205e+05 3.03663e+04 -9.38391e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 -1.42947e+02 1.99989e-04 DD step 149944999 load imb.: force 21.3% Step Time Lambda 149945000 2998900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15343e+03 1.17787e+04 1.62229e+01 5.92896e+01 -8.97100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37865e+04 -1.50866e+04 -1.23575e+05 3.09164e+04 -9.26591e+04 Temperature Pressure (bar) Constr. rmsd 3.02798e+02 1.47117e+02 1.95054e-04 DD step 149949999 load imb.: force 24.5% Step Time Lambda 149950000 2999000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95062e+03 1.20240e+04 9.95407e+00 5.68151e+01 -8.96706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36370e+04 -1.51206e+04 -1.23387e+05 3.05927e+04 -9.27942e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -5.06185e+01 1.95452e-04 DD step 149954999 load imb.: force 20.3% Step Time Lambda 149955000 2999100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12134e+03 1.20619e+04 2.32851e+01 6.93717e+01 -8.91054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41451e+04 -1.51505e+04 -1.23125e+05 3.07107e+04 -9.24144e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 5.29822e+01 1.99518e-04 DD step 149959999 load imb.: force 22.0% Step Time Lambda 149960000 2999200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00111e+03 1.19942e+04 1.68588e+01 5.04655e+01 -8.86710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32829e+04 -1.50178e+04 -1.21909e+05 3.04061e+04 -9.15029e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 -6.31992e+01 1.90970e-04 DD step 149964999 load imb.: force 25.3% Step Time Lambda 149965000 2999300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08770e+03 1.19089e+04 2.40395e+01 5.77639e+01 -8.92414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.49415e+04 -1.23387e+05 3.07627e+04 -9.26246e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 9.12210e+01 1.99547e-04 DD step 149969999 load imb.: force 20.3% Step Time Lambda 149970000 2999400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99432e+03 1.18802e+04 1.42436e+01 5.50520e+01 -8.95021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38639e+04 -1.48813e+04 -1.23303e+05 3.07526e+04 -9.25508e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 3.39568e+01 1.95745e-04 DD step 149974999 load imb.: force 21.0% Step Time Lambda 149975000 2999500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07972e+03 1.18221e+04 2.09140e+01 5.23121e+01 -8.90393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43807e+04 -1.50849e+04 -1.23530e+05 3.07376e+04 -9.27922e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 9.28998e+01 2.13303e-04 DD step 149979999 load imb.: force 22.7% Step Time Lambda 149980000 2999600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16872e+03 1.18272e+04 2.35382e+01 6.17693e+01 -9.00552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34308e+04 -1.51232e+04 -1.23528e+05 3.12668e+04 -9.22612e+04 Temperature Pressure (bar) Constr. rmsd 3.06230e+02 -5.49729e+01 2.05183e-04 DD step 149984999 load imb.: force 20.3% Step Time Lambda 149985000 2999700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88481e+03 1.21097e+04 1.04991e+01 5.43354e+01 -8.88393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43819e+04 -1.51125e+04 -1.23274e+05 3.09906e+04 -9.22838e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 3.11525e+01 1.90641e-04 DD step 149989999 load imb.: force 24.2% Step Time Lambda 149990000 2999800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24222e+03 1.20689e+04 1.93967e+01 5.62979e+01 -8.89830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45964e+04 -1.51913e+04 -1.23384e+05 3.08327e+04 -9.25512e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 7.09041e+01 1.98199e-04 Writing checkpoint, step 149990170 at Mon Apr 6 19:01:50 2015 DD step 149994999 load imb.: force 18.2% Step Time Lambda 149995000 2999900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07836e+03 1.20088e+04 1.80186e+01 6.75442e+01 -8.97199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45984e+04 -1.51414e+04 -1.24287e+05 3.09340e+04 -9.33530e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 -8.65723e+00 1.80747e-04 DD step 149999999 load imb.: force 21.7% Step Time Lambda 150000000 3000000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10561e+03 1.20714e+04 2.06072e+01 3.76443e+01 -8.91074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47657e+04 -1.52407e+04 -1.23879e+05 3.06212e+04 -9.32574e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 -4.54315e+01 1.99989e-04 DD step 150004999 load imb.: force 20.4% Step Time Lambda 150005000 3000100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07916e+03 1.17679e+04 1.24082e+01 5.31584e+01 -8.96378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40965e+04 -1.50407e+04 -1.23862e+05 3.06322e+04 -9.32301e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 1.66649e+01 1.98410e-04 DD step 150009999 load imb.: force 24.0% Step Time Lambda 150010000 3000200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06482e+03 1.19189e+04 1.70070e+01 6.31941e+01 -8.90023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41299e+04 -1.50583e+04 -1.23127e+05 3.08402e+04 -9.22864e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 -3.18143e+01 2.02003e-04 DD step 150014999 load imb.: force 26.8% Step Time Lambda 150015000 3000300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01271e+03 1.19261e+04 1.47728e+01 5.45236e+01 -8.97390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42059e+04 -1.51753e+04 -1.24112e+05 3.08346e+04 -9.32775e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 -2.90632e+01 2.01086e-04 DD step 150019999 load imb.: force 23.1% Step Time Lambda 150020000 3000400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00646e+03 1.19953e+04 2.09242e+01 6.21695e+01 -8.97563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37483e+04 -1.50696e+04 -1.23489e+05 3.06436e+04 -9.28458e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 9.42000e+01 1.95521e-04 DD step 150024999 load imb.: force 18.9% Step Time Lambda 150025000 3000500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20385e+03 1.19531e+04 1.48848e+01 9.40683e+01 -8.92469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41543e+04 -1.50845e+04 -1.23220e+05 3.04417e+04 -9.27781e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 3.59953e+01 1.91012e-04 DD step 150029999 load imb.: force 20.3% Step Time Lambda 150030000 3000600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21327e+03 1.20577e+04 1.69221e+01 6.25923e+01 -8.96844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42599e+04 -1.50784e+04 -1.23672e+05 3.02086e+04 -9.34636e+04 Temperature Pressure (bar) Constr. rmsd 2.95867e+02 -1.33856e+01 1.86887e-04 DD step 150034999 load imb.: force 22.3% Step Time Lambda 150035000 3000700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15789e+03 1.18377e+04 1.23608e+01 6.54209e+01 -8.95608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43860e+04 -1.51128e+04 -1.23986e+05 3.05766e+04 -9.34096e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 1.91278e+01 1.94249e-04 DD step 150039999 load imb.: force 22.9% Step Time Lambda 150040000 3000800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90039e+03 1.16820e+04 1.28232e+01 6.65556e+01 -8.92701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42460e+04 -1.49064e+04 -1.23761e+05 3.08728e+04 -9.28879e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 1.24430e+01 2.01892e-04 DD step 150044999 load imb.: force 23.7% Step Time Lambda 150045000 3000900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19030e+03 1.18432e+04 2.30234e+01 6.34951e+01 -9.00726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36335e+04 -1.50571e+04 -1.23643e+05 3.08332e+04 -9.28100e+04 Temperature Pressure (bar) Constr. rmsd 3.01984e+02 -2.36410e+01 1.96952e-04 DD step 150049999 load imb.: force 21.7% Step Time Lambda 150050000 3001000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22280e+03 1.18754e+04 2.02129e+01 7.78936e+01 -8.90984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31979e+04 -1.49527e+04 -1.22053e+05 3.03405e+04 -9.17122e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 1.89034e+01 1.88052e-04 DD step 150054999 load imb.: force 21.7% Step Time Lambda 150055000 3001100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96824e+03 1.18750e+04 3.14183e+01 4.53768e+01 -8.95154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41873e+04 -1.50088e+04 -1.23791e+05 3.06113e+04 -9.31801e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -4.81591e+01 1.98102e-04 DD step 150059999 load imb.: force 21.8% Step Time Lambda 150060000 3001200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20225e+03 1.18482e+04 1.30555e+01 5.73654e+01 -8.87887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40766e+04 -1.51103e+04 -1.22855e+05 3.10759e+04 -9.17787e+04 Temperature Pressure (bar) Constr. rmsd 3.04361e+02 9.31595e+01 2.00769e-04 DD step 150064999 load imb.: force 21.8% Step Time Lambda 150065000 3001300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03335e+03 1.19537e+04 1.75911e+01 8.09194e+01 -8.92062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39918e+04 -1.50445e+04 -1.23157e+05 3.06995e+04 -9.24575e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -3.38140e+01 1.95032e-04 DD step 150069999 load imb.: force 20.9% Step Time Lambda 150070000 3001400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01791e+03 1.17736e+04 3.03575e+01 5.93225e+01 -8.89629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35632e+04 -1.48599e+04 -1.22505e+05 3.03888e+04 -9.21159e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 -6.60878e+01 1.98187e-04 DD step 150074999 load imb.: force 22.7% Step Time Lambda 150075000 3001500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90956e+03 1.19515e+04 1.63593e+01 5.09034e+01 -8.93673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40776e+04 -1.51172e+04 -1.23634e+05 3.07201e+04 -9.29137e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 -5.08866e+01 1.98787e-04 DD step 150079999 load imb.: force 24.5% Step Time Lambda 150080000 3001600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01638e+03 1.20860e+04 2.08553e+01 5.50369e+01 -8.92416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43426e+04 -1.50746e+04 -1.23480e+05 3.03237e+04 -9.31567e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 1.67567e+01 1.90441e-04 DD step 150084999 load imb.: force 25.6% Step Time Lambda 150085000 3001700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22577e+03 1.17697e+04 1.05341e+01 4.65466e+01 -8.94375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41155e+04 -1.51274e+04 -1.23628e+05 3.04467e+04 -9.31812e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 4.57340e+01 2.02044e-04 DD step 150089999 load imb.: force 23.8% Step Time Lambda 150090000 3001800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14897e+03 1.19067e+04 1.50940e+01 5.90512e+01 -8.94638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37898e+04 -1.50296e+04 -1.23153e+05 3.08461e+04 -9.23073e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 2.28043e+01 1.95071e-04 DD step 150094999 load imb.: force 19.3% Step Time Lambda 150095000 3001900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86897e+03 1.18750e+04 1.26998e+01 5.87117e+01 -8.93482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40010e+04 -1.49497e+04 -1.23483e+05 3.07615e+04 -9.27220e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 -3.63874e+00 1.92634e-04 DD step 150099999 load imb.: force 23.1% Step Time Lambda 150100000 3002000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14532e+03 1.19858e+04 1.58012e+01 5.22225e+01 -8.98712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38918e+04 -1.51418e+04 -1.23706e+05 3.07806e+04 -9.29251e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 5.61200e+01 2.01296e-04 DD step 150104999 load imb.: force 29.2% Step Time Lambda 150105000 3002100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28621e+03 1.17031e+04 2.44788e+01 5.56574e+01 -9.00445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43476e+04 -1.51900e+04 -1.24513e+05 3.10786e+04 -9.34340e+04 Temperature Pressure (bar) Constr. rmsd 3.04388e+02 -1.29765e+01 1.95655e-04 DD step 150109999 load imb.: force 22.6% Step Time Lambda 150110000 3002200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09212e+03 1.17751e+04 4.09173e+01 4.58379e+01 -8.93799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34342e+04 -1.48621e+04 -1.22722e+05 3.05665e+04 -9.21558e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 3.69810e+01 1.94687e-04 DD step 150114999 load imb.: force 21.9% Step Time Lambda 150115000 3002300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03018e+03 1.20666e+04 2.49116e+01 4.50960e+01 -8.94170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44225e+04 -1.50976e+04 -1.23770e+05 3.09776e+04 -9.27927e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 -2.76875e+01 2.11778e-04 DD step 150119999 load imb.: force 21.2% Step Time Lambda 150120000 3002400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08235e+03 1.19858e+04 2.09078e+01 7.22884e+01 -8.97444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36030e+04 -1.50514e+04 -1.23237e+05 3.07009e+04 -9.25365e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 -1.12664e+02 1.98458e-04 DD step 150124999 load imb.: force 21.4% Step Time Lambda 150125000 3002500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25462e+03 1.17929e+04 2.02926e+01 6.12746e+01 -8.88930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36748e+04 -1.49946e+04 -1.22433e+05 3.03382e+04 -9.20951e+04 Temperature Pressure (bar) Constr. rmsd 2.97136e+02 -4.05716e+01 1.99444e-04 DD step 150129999 load imb.: force 23.2% Step Time Lambda 150130000 3002600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13319e+03 1.16778e+04 1.14386e+01 4.82250e+01 -8.90723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37012e+04 -1.50251e+04 -1.22928e+05 3.05703e+04 -9.23577e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 7.41999e+01 1.93399e-04 DD step 150134999 load imb.: force 23.2% Step Time Lambda 150135000 3002700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05143e+03 1.17894e+04 9.20795e+00 6.74773e+01 -8.92228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33181e+04 -1.49656e+04 -1.22589e+05 3.05436e+04 -9.20454e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 -9.90776e+01 1.96756e-04 DD step 150139999 load imb.: force 20.7% Step Time Lambda 150140000 3002800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13726e+03 1.19711e+04 1.81033e+01 6.46921e+01 -8.85338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49890e+04 -1.51911e+04 -1.23523e+05 3.05062e+04 -9.30166e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 3.69233e+00 2.03616e-04 DD step 150144999 load imb.: force 22.1% Step Time Lambda 150145000 3002900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84676e+03 1.20668e+04 3.45151e+01 6.05504e+01 -8.90969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44107e+04 -1.49490e+04 -1.23448e+05 3.08298e+04 -9.26182e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 4.77616e+01 1.99278e-04 DD step 150149999 load imb.: force 21.1% Step Time Lambda 150150000 3003000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88434e+03 1.18048e+04 2.16753e+01 6.30407e+01 -8.94741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37309e+04 -1.48103e+04 -1.23241e+05 3.03681e+04 -9.28734e+04 Temperature Pressure (bar) Constr. rmsd 2.97428e+02 3.91697e+01 2.01018e-04 DD step 150154999 load imb.: force 20.8% Step Time Lambda 150155000 3003100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11936e+03 1.16916e+04 1.17849e+01 6.47325e+01 -8.89096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33792e+04 -1.49065e+04 -1.22308e+05 3.06462e+04 -9.16616e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 -1.28571e+02 1.98989e-04 DD step 150159999 load imb.: force 21.2% Step Time Lambda 150160000 3003200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02405e+03 1.19374e+04 1.83836e+01 6.00023e+01 -8.89174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39587e+04 -1.50283e+04 -1.22865e+05 3.07931e+04 -9.20715e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 1.05665e+01 1.90066e-04 DD step 150164999 load imb.: force 19.9% Step Time Lambda 150165000 3003300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32363e+03 1.19581e+04 1.60602e+01 5.95780e+01 -8.97309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42319e+04 -1.51637e+04 -1.23769e+05 3.02469e+04 -9.35221e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 4.83613e+00 1.94002e-04 DD step 150169999 load imb.: force 21.6% Step Time Lambda 150170000 3003400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15090e+03 1.18755e+04 1.55325e+01 6.92149e+01 -8.91795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37731e+04 -1.51046e+04 -1.22946e+05 3.11814e+04 -9.17646e+04 Temperature Pressure (bar) Constr. rmsd 3.05394e+02 -8.85555e+00 2.00984e-04 DD step 150174999 load imb.: force 19.3% Step Time Lambda 150175000 3003500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08233e+03 1.18586e+04 3.69552e+01 5.01154e+01 -8.92526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38193e+04 -1.50097e+04 -1.23054e+05 3.06210e+04 -9.24325e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 3.28042e+01 2.02972e-04 DD step 150179999 load imb.: force 20.1% Step Time Lambda 150180000 3003600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16983e+03 1.18041e+04 1.25771e+01 4.94715e+01 -8.92358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40772e+04 -1.50704e+04 -1.23347e+05 3.00865e+04 -9.32609e+04 Temperature Pressure (bar) Constr. rmsd 2.94671e+02 -4.87393e+01 2.01269e-04 DD step 150184999 load imb.: force 24.6% Step Time Lambda 150185000 3003700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93350e+03 1.18675e+04 2.73291e+01 6.00577e+01 -8.93141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38706e+04 -1.49906e+04 -1.23287e+05 3.04258e+04 -9.28611e+04 Temperature Pressure (bar) Constr. rmsd 2.97993e+02 -2.78576e+01 1.94050e-04 DD step 150189999 load imb.: force 23.8% Step Time Lambda 150190000 3003800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17915e+03 1.20452e+04 2.30268e+01 7.47681e+01 -8.91768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45795e+04 -1.51819e+04 -1.23616e+05 3.08691e+04 -9.27469e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 -5.60258e+01 1.94978e-04 DD step 150194999 load imb.: force 20.6% Step Time Lambda 150195000 3003900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16883e+03 1.18654e+04 1.48591e+01 5.20720e+01 -8.95455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34994e+04 -1.51571e+04 -1.23101e+05 3.06057e+04 -9.24950e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 -6.82294e+01 1.89849e-04 DD step 150199999 load imb.: force 19.4% Step Time Lambda 150200000 3004000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99907e+03 1.18757e+04 1.28224e+01 4.53083e+01 -8.90368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39832e+04 -1.51081e+04 -1.23195e+05 3.05818e+04 -9.26134e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 -1.86134e+01 2.03056e-04 DD step 150204999 load imb.: force 24.2% Step Time Lambda 150205000 3004100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93450e+03 1.17620e+04 9.15486e+00 6.88480e+01 -8.94904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38487e+04 -1.49451e+04 -1.23510e+05 3.02127e+04 -9.32969e+04 Temperature Pressure (bar) Constr. rmsd 2.95906e+02 -6.67602e+00 1.94392e-04 DD step 150209999 load imb.: force 19.6% Step Time Lambda 150210000 3004200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96423e+03 1.20554e+04 1.30059e+01 7.74279e+01 -8.90785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42385e+04 -1.50542e+04 -1.23261e+05 3.08820e+04 -9.23790e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 -1.99733e+01 1.98818e-04 DD step 150214999 load imb.: force 20.9% Step Time Lambda 150215000 3004300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05941e+03 1.21318e+04 2.12896e+01 6.88738e+01 -8.90914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50745e+04 -1.51052e+04 -1.23990e+05 3.09531e+04 -9.30367e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 -2.27747e+01 1.92508e-04 DD step 150219999 load imb.: force 24.6% Step Time Lambda 150220000 3004400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02343e+03 1.20827e+04 1.93100e+01 7.19400e+01 -8.94482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.50886e+04 -1.23604e+05 3.03223e+04 -9.32813e+04 Temperature Pressure (bar) Constr. rmsd 2.96979e+02 -1.02231e+00 2.02066e-04 DD step 150224999 load imb.: force 21.8% Step Time Lambda 150225000 3004500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07850e+03 1.19806e+04 3.35765e+01 4.28171e+01 -8.89266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42105e+04 -1.49303e+04 -1.22932e+05 3.06460e+04 -9.22859e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 -2.74149e+01 2.04411e-04 DD step 150229999 load imb.: force 22.6% Step Time Lambda 150230000 3004600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87350e+03 1.18249e+04 1.07003e+01 5.07514e+01 -8.93633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37731e+04 -1.48635e+04 -1.23240e+05 3.05438e+04 -9.26963e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 -1.98638e+01 1.99591e-04 DD step 150234999 load imb.: force 20.6% Step Time Lambda 150235000 3004700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92809e+03 1.19885e+04 2.27185e+01 4.07552e+01 -8.90858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.49405e+04 -1.23154e+05 3.00572e+04 -9.30972e+04 Temperature Pressure (bar) Constr. rmsd 2.94384e+02 1.99558e+01 1.88801e-04 DD step 150239999 load imb.: force 21.3% Step Time Lambda 150240000 3004800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01118e+03 1.17653e+04 2.26337e+01 6.68173e+01 -8.92030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38808e+04 -1.49600e+04 -1.23178e+05 3.06186e+04 -9.25592e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -6.38198e+01 1.84327e-04 DD step 150244999 load imb.: force 20.4% Step Time Lambda 150245000 3004900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17828e+03 1.17422e+04 2.18068e+01 5.61440e+01 -8.93385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38586e+04 -1.49402e+04 -1.23139e+05 3.02504e+04 -9.28885e+04 Temperature Pressure (bar) Constr. rmsd 2.96276e+02 8.42344e+01 1.84863e-04 DD step 150249999 load imb.: force 23.9% Step Time Lambda 150250000 3005000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03663e+03 1.17993e+04 1.42191e+01 3.66510e+01 -8.91030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43830e+04 -1.49295e+04 -1.23529e+05 3.08395e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 9.48676e+01 2.09130e-04 DD step 150254999 load imb.: force 21.0% Step Time Lambda 150255000 3005100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28041e+03 1.18383e+04 2.42256e+01 5.22232e+01 -8.93904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33581e+04 -1.50036e+04 -1.22557e+05 3.03919e+04 -9.21650e+04 Temperature Pressure (bar) Constr. rmsd 2.97661e+02 -3.59521e+01 1.88549e-04 DD step 150259999 load imb.: force 20.8% Step Time Lambda 150260000 3005200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87972e+03 1.20351e+04 1.60876e+01 4.31954e+01 -8.95226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43675e+04 -1.50974e+04 -1.24013e+05 3.04660e+04 -9.35475e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 2.17762e+01 1.93911e-04 DD step 150264999 load imb.: force 24.2% Step Time Lambda 150265000 3005300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05506e+03 1.19238e+04 2.75715e+01 5.73481e+01 -8.92516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37663e+04 -1.49212e+04 -1.22875e+05 3.05439e+04 -9.23315e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 2.36722e+00 1.96312e-04 DD step 150269999 load imb.: force 24.6% Step Time Lambda 150270000 3005400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16336e+03 1.19014e+04 1.56256e+01 6.75381e+01 -8.92549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38278e+04 -1.50697e+04 -1.23004e+05 3.08351e+04 -9.21694e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 1.89507e+01 1.99685e-04 DD step 150274999 load imb.: force 23.5% Step Time Lambda 150275000 3005500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05906e+03 1.19853e+04 2.20990e+01 5.39352e+01 -8.98480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38633e+04 -1.50312e+04 -1.23622e+05 3.10600e+04 -9.25622e+04 Temperature Pressure (bar) Constr. rmsd 3.04205e+02 -7.02949e+01 2.04808e-04 DD step 150279999 load imb.: force 23.6% Step Time Lambda 150280000 3005600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04258e+03 1.19200e+04 2.44504e+01 5.61229e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40954e+04 -1.50304e+04 -1.23407e+05 3.11324e+04 -9.22745e+04 Temperature Pressure (bar) Constr. rmsd 3.04914e+02 4.68917e+01 1.98360e-04 DD step 150284999 load imb.: force 20.3% Step Time Lambda 150285000 3005700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20123e+03 1.19456e+04 2.70214e+01 5.37604e+01 -8.99602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35712e+04 -1.49321e+04 -1.23236e+05 3.08448e+04 -9.23910e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 1.05354e+01 2.12080e-04 DD step 150289999 load imb.: force 22.1% Step Time Lambda 150290000 3005800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91138e+03 1.18106e+04 8.82620e+00 5.75468e+01 -9.00842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39046e+04 -1.49071e+04 -1.24108e+05 3.09063e+04 -9.32013e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 -4.23456e+00 1.99144e-04 DD step 150294999 load imb.: force 21.4% Step Time Lambda 150295000 3005900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14565e+03 1.20204e+04 2.14474e+01 4.30592e+01 -8.86632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39999e+04 -1.49874e+04 -1.22420e+05 3.06802e+04 -9.17397e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 -3.32838e+01 2.06227e-04 DD step 150299999 load imb.: force 24.5% Step Time Lambda 150300000 3006000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17799e+03 1.18620e+04 2.16553e+01 5.99517e+01 -8.93240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38092e+04 -1.50780e+04 -1.23090e+05 3.05123e+04 -9.25772e+04 Temperature Pressure (bar) Constr. rmsd 2.98841e+02 4.95278e+01 1.95691e-04 DD step 150304999 load imb.: force 22.0% Step Time Lambda 150305000 3006100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02658e+03 1.20284e+04 2.78133e+01 7.32148e+01 -8.94847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44042e+04 -1.50709e+04 -1.23804e+05 3.06399e+04 -9.31639e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -8.86801e+00 1.89297e-04 DD step 150309999 load imb.: force 20.6% Step Time Lambda 150310000 3006200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00562e+03 1.19419e+04 1.71352e+01 5.94050e+01 -8.89700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42011e+04 -1.50146e+04 -1.23162e+05 3.07001e+04 -9.24616e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 2.78740e+01 1.98373e-04 DD step 150314999 load imb.: force 22.2% Step Time Lambda 150315000 3006300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29816e+03 1.21500e+04 2.22197e+01 6.97386e+01 -8.94733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37527e+04 -1.51928e+04 -1.22879e+05 3.05798e+04 -9.22989e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 6.02586e+00 1.97322e-04 DD step 150319999 load imb.: force 20.5% Step Time Lambda 150320000 3006400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04718e+03 1.19958e+04 3.35917e+01 7.27996e+01 -8.81516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36277e+04 -1.51592e+04 -1.21789e+05 3.07292e+04 -9.10601e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 1.14323e+01 1.82616e-04 DD step 150324999 load imb.: force 21.4% Step Time Lambda 150325000 3006500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12445e+03 1.20725e+04 1.63208e+01 7.39822e+01 -8.93129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47401e+04 -1.50893e+04 -1.23855e+05 3.05972e+04 -9.32580e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 8.79571e+01 1.91517e-04 DD step 150329999 load imb.: force 23.2% Step Time Lambda 150330000 3006600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09471e+03 1.17709e+04 1.23104e+01 5.07757e+01 -8.90124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43270e+04 -1.50431e+04 -1.23454e+05 3.05559e+04 -9.28979e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 9.94799e+01 1.90890e-04 DD step 150334999 load imb.: force 21.3% Step Time Lambda 150335000 3006700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05492e+03 1.19018e+04 2.59581e+01 7.14714e+01 -8.87020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41874e+04 -1.50448e+04 -1.22880e+05 3.05500e+04 -9.23299e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 -7.82534e-02 1.98033e-04 DD step 150339999 load imb.: force 22.8% Step Time Lambda 150340000 3006800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00785e+03 1.18235e+04 1.22002e+01 8.17691e+01 -8.90061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40074e+04 -1.50589e+04 -1.23147e+05 3.03054e+04 -9.28417e+04 Temperature Pressure (bar) Constr. rmsd 2.96814e+02 7.38007e+01 1.91135e-04 DD step 150344999 load imb.: force 22.9% Step Time Lambda 150345000 3006900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11557e+03 1.19143e+04 2.24415e+01 6.86744e+01 -8.94656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39984e+04 -1.50314e+04 -1.23374e+05 3.08966e+04 -9.24778e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 1.87586e+01 1.95133e-04 DD step 150349999 load imb.: force 23.2% Step Time Lambda 150350000 3007000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19048e+03 1.19452e+04 1.80640e+01 6.09384e+01 -8.95759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.51783e+04 -1.23488e+05 3.06561e+04 -9.28323e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 6.02356e+00 1.89002e-04 DD step 150354999 load imb.: force 25.3% Step Time Lambda 150355000 3007100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19769e+03 1.20477e+04 1.64111e+01 6.90056e+01 -9.01305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42943e+04 -1.51915e+04 -1.24285e+05 3.06517e+04 -9.36338e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 3.45276e+00 1.99383e-04 DD step 150359999 load imb.: force 20.4% Step Time Lambda 150360000 3007200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98453e+03 1.21249e+04 2.88674e+01 4.00870e+01 -8.95720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36560e+04 -1.49204e+04 -1.22970e+05 3.05907e+04 -9.23795e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 -3.60241e+01 2.07238e-04 DD step 150364999 load imb.: force 23.6% Step Time Lambda 150365000 3007300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90988e+03 1.19247e+04 2.13580e+01 5.99999e+01 -8.93189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38177e+04 -1.49614e+04 -1.23182e+05 3.06584e+04 -9.25235e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 -5.92814e+01 1.98309e-04 DD step 150369999 load imb.: force 21.1% Step Time Lambda 150370000 3007400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98003e+03 1.18521e+04 2.30296e+01 5.66887e+01 -8.90605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39431e+04 -1.51263e+04 -1.23218e+05 3.08692e+04 -9.23489e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 -4.75361e+01 2.02032e-04 DD step 150374999 load imb.: force 21.6% Step Time Lambda 150375000 3007500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13854e+03 1.17475e+04 1.38127e+01 6.04436e+01 -8.93593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36071e+04 -1.50303e+04 -1.23036e+05 3.05271e+04 -9.25093e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 1.04264e+01 1.89405e-04 DD step 150379999 load imb.: force 20.5% Step Time Lambda 150380000 3007600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15447e+03 1.17750e+04 1.67719e+01 5.38372e+01 -8.89194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37391e+04 -1.48818e+04 -1.22540e+05 3.06403e+04 -9.18999e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 -6.23465e+01 2.06379e-04 DD step 150384999 load imb.: force 22.5% Step Time Lambda 150385000 3007700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21010e+03 1.18920e+04 1.43518e+01 6.81654e+01 -8.94195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36896e+04 -1.51407e+04 -1.23065e+05 3.07421e+04 -9.23231e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -6.39207e+01 1.90891e-04 DD step 150389999 load imb.: force 22.7% Step Time Lambda 150390000 3007800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14758e+03 1.18242e+04 3.53188e+01 4.02740e+01 -8.94032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38615e+04 -1.50041e+04 -1.23221e+05 3.07609e+04 -9.24605e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 4.46792e+01 2.04331e-04 DD step 150394999 load imb.: force 21.1% Step Time Lambda 150395000 3007900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95483e+03 1.17264e+04 2.50073e+01 5.31505e+01 -8.91692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38145e+04 -1.50474e+04 -1.23272e+05 3.05823e+04 -9.26893e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 -1.01559e+02 2.02442e-04 DD step 150399999 load imb.: force 23.4% Step Time Lambda 150400000 3008000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06148e+03 1.18928e+04 2.14444e+01 4.21192e+01 -8.92180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41589e+04 -1.50635e+04 -1.23422e+05 3.06041e+04 -9.28183e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 2.59865e+01 2.03227e-04 DD step 150404999 load imb.: force 20.8% Step Time Lambda 150405000 3008100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06660e+03 1.18918e+04 1.24280e+01 6.25959e+01 -8.98727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39791e+04 -1.50558e+04 -1.23874e+05 3.03651e+04 -9.35091e+04 Temperature Pressure (bar) Constr. rmsd 2.97399e+02 8.07305e+01 2.04335e-04 DD step 150409999 load imb.: force 22.1% Step Time Lambda 150410000 3008200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14542e+03 1.18645e+04 1.81027e+01 5.80367e+01 -8.93945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41675e+04 -1.50635e+04 -1.23539e+05 3.08044e+04 -9.27350e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -1.31124e+02 1.92558e-04 DD step 150414999 load imb.: force 20.9% Step Time Lambda 150415000 3008300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21952e+03 1.17953e+04 1.81506e+01 5.86113e+01 -8.88220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36037e+04 -1.49147e+04 -1.22249e+05 3.07706e+04 -9.14783e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -1.95356e+01 1.86495e-04 DD step 150419999 load imb.: force 20.8% Step Time Lambda 150420000 3008400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90883e+03 1.20143e+04 9.11978e+00 7.25161e+01 -8.89774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40383e+04 -1.49345e+04 -1.22945e+05 3.09889e+04 -9.19565e+04 Temperature Pressure (bar) Constr. rmsd 3.03509e+02 -5.21487e+00 2.06479e-04 DD step 150424999 load imb.: force 22.0% Step Time Lambda 150425000 3008500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98765e+03 1.18317e+04 2.30902e+01 6.61647e+01 -8.94072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41388e+04 -1.50429e+04 -1.23680e+05 3.08240e+04 -9.28563e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 2.90219e+00 1.90001e-04 DD step 150429999 load imb.: force 22.4% Step Time Lambda 150430000 3008600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96286e+03 1.18869e+04 2.41388e+01 5.69494e+01 -8.94384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44398e+04 -1.51045e+04 -1.24052e+05 3.06073e+04 -9.34444e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 4.18128e+00 1.91512e-04 DD step 150434999 load imb.: force 25.3% Step Time Lambda 150435000 3008700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92163e+03 1.20924e+04 1.84013e+01 8.12868e+01 -8.92780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41912e+04 -1.50975e+04 -1.23453e+05 3.07540e+04 -9.26990e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 -2.10714e+01 1.89396e-04 DD step 150439999 load imb.: force 23.7% Step Time Lambda 150440000 3008800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94836e+03 1.19188e+04 2.44389e+01 5.58090e+01 -8.95131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37797e+04 -1.49491e+04 -1.23294e+05 3.06632e+04 -9.26313e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 2.37214e+01 1.94237e-04 DD step 150444999 load imb.: force 19.5% Step Time Lambda 150445000 3008900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83092e+03 1.20355e+04 2.55424e+01 4.65192e+01 -8.91527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42888e+04 -1.50212e+04 -1.23524e+05 3.07104e+04 -9.28138e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 8.66824e+01 1.90239e-04 Writing checkpoint, step 150448355 at Mon Apr 6 19:16:50 2015 DD step 150449999 load imb.: force 23.1% Step Time Lambda 150450000 3009000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01919e+03 1.21580e+04 3.14482e+01 4.63734e+01 -8.84427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43969e+04 -1.51914e+04 -1.22776e+05 3.09958e+04 -9.17801e+04 Temperature Pressure (bar) Constr. rmsd 3.03576e+02 -4.65961e+01 2.00398e-04 DD step 150454999 load imb.: force 19.7% Step Time Lambda 150455000 3009100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85174e+03 1.16856e+04 2.73037e+01 4.25061e+01 -8.97748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32676e+04 -1.48109e+04 -1.23246e+05 3.07647e+04 -9.24814e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 3.83246e+01 2.02621e-04 DD step 150459999 load imb.: force 20.7% Step Time Lambda 150460000 3009200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11859e+03 1.19336e+04 1.42837e+01 6.87129e+01 -8.98860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41462e+04 -1.49053e+04 -1.23802e+05 3.10451e+04 -9.27571e+04 Temperature Pressure (bar) Constr. rmsd 3.04059e+02 3.19345e+01 1.89498e-04 DD step 150464999 load imb.: force 20.6% Step Time Lambda 150465000 3009300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20624e+03 1.20190e+04 1.28884e+01 7.12284e+01 -8.89313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44343e+04 -1.51469e+04 -1.23203e+05 3.03776e+04 -9.28256e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 6.71672e+01 1.98413e-04 DD step 150469999 load imb.: force 21.3% Step Time Lambda 150470000 3009400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34346e+03 1.18397e+04 3.01596e+01 5.45888e+01 -8.92567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42660e+04 -1.51821e+04 -1.23437e+05 3.06554e+04 -9.27815e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 -1.48493e+01 1.94834e-04 DD step 150474999 load imb.: force 20.7% Step Time Lambda 150475000 3009500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07938e+03 1.16535e+04 1.42636e+01 8.64208e+01 -8.91889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37195e+04 -1.50125e+04 -1.23087e+05 3.05140e+04 -9.25734e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 -5.02933e+00 1.88475e-04 DD step 150479999 load imb.: force 21.1% Step Time Lambda 150480000 3009600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03576e+03 1.20268e+04 1.15130e+01 4.83257e+01 -8.94061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41230e+04 -1.51385e+04 -1.23545e+05 3.07001e+04 -9.28450e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -3.85712e+01 1.93188e-04 DD step 150484999 load imb.: force 23.6% Step Time Lambda 150485000 3009700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87359e+03 1.16594e+04 1.31308e+01 5.58030e+01 -8.92467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34765e+04 -1.47206e+04 -1.22842e+05 3.04475e+04 -9.23944e+04 Temperature Pressure (bar) Constr. rmsd 2.98206e+02 -8.48155e+01 2.07955e-04 DD step 150489999 load imb.: force 25.2% Step Time Lambda 150490000 3009800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22070e+03 1.16605e+04 1.43367e+01 7.45385e+01 -8.92602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43505e+04 -1.51737e+04 -1.23814e+05 3.06236e+04 -9.31907e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 5.39259e+01 2.00484e-04 DD step 150494999 load imb.: force 25.4% Step Time Lambda 150495000 3009900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08099e+03 1.15659e+04 1.13392e+01 7.88746e+01 -8.90547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36152e+04 -1.49029e+04 -1.22836e+05 3.06322e+04 -9.22035e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 -5.87833e+01 1.99051e-04 DD step 150499999 load imb.: force 22.1% Step Time Lambda 150500000 3010000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00854e+03 1.19127e+04 1.99465e+01 5.16637e+01 -8.97705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43827e+04 -1.51564e+04 -1.24317e+05 3.07597e+04 -9.35571e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -2.82080e+00 1.99405e-04 DD step 150504999 load imb.: force 24.2% Step Time Lambda 150505000 3010100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14399e+03 1.18419e+04 1.51312e+01 5.70798e+01 -8.96432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41004e+04 -1.51940e+04 -1.23880e+05 3.05112e+04 -9.33684e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 1.93685e+01 2.10019e-04 DD step 150509999 load imb.: force 22.7% Step Time Lambda 150510000 3010200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06291e+03 1.19415e+04 1.42785e+01 5.28244e+01 -8.92197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40115e+04 -1.51794e+04 -1.23339e+05 3.09784e+04 -9.23607e+04 Temperature Pressure (bar) Constr. rmsd 3.03406e+02 3.99190e+01 1.98227e-04 DD step 150514999 load imb.: force 26.2% Step Time Lambda 150515000 3010300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96184e+03 1.17488e+04 1.90217e+01 5.60377e+01 -8.94208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42837e+04 -1.50108e+04 -1.23930e+05 3.08583e+04 -9.30713e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 2.29847e+01 1.94318e-04 DD step 150519999 load imb.: force 21.0% Step Time Lambda 150520000 3010400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02510e+03 1.18665e+04 1.69167e+01 5.48902e+01 -8.95716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42565e+04 -1.50145e+04 -1.23879e+05 3.00272e+04 -9.38520e+04 Temperature Pressure (bar) Constr. rmsd 2.94090e+02 -2.58775e+01 1.92550e-04 DD step 150524999 load imb.: force 20.2% Step Time Lambda 150525000 3010500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13387e+03 1.17399e+04 1.95403e+01 5.33310e+01 -8.95037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38397e+04 -1.50202e+04 -1.23417e+05 3.04457e+04 -9.29713e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 2.04000e+01 1.93579e-04 DD step 150529999 load imb.: force 21.1% Step Time Lambda 150530000 3010600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99398e+03 1.18669e+04 1.33405e+01 6.27078e+01 -8.93171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47206e+04 -1.51334e+04 -1.24234e+05 3.05265e+04 -9.37077e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 4.62439e+01 1.95126e-04 DD step 150534999 load imb.: force 21.6% Step Time Lambda 150535000 3010700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81474e+03 1.18230e+04 6.74819e+00 4.89771e+01 -8.92142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44423e+04 -1.48803e+04 -1.23843e+05 3.07857e+04 -9.30575e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 -2.25739e+01 1.99435e-04 DD step 150539999 load imb.: force 23.1% Step Time Lambda 150540000 3010800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10897e+03 1.17127e+04 1.06970e+01 5.87999e+01 -8.95257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33667e+04 -1.48505e+04 -1.22852e+05 3.06905e+04 -9.21613e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 3.85331e+01 1.89580e-04 DD step 150544999 load imb.: force 20.4% Step Time Lambda 150545000 3010900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98641e+03 1.19352e+04 8.98441e+00 6.55427e+01 -8.86689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42798e+04 -1.49256e+04 -1.22878e+05 3.06854e+04 -9.21927e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 3.37674e+00 1.94135e-04 DD step 150549999 load imb.: force 22.7% Step Time Lambda 150550000 3011000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97368e+03 1.17135e+04 1.57396e+01 6.07959e+01 -8.91580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30811e+04 -1.49227e+04 -1.22398e+05 3.05778e+04 -9.18203e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -1.74163e+01 1.95493e-04 DD step 150554999 load imb.: force 21.5% Step Time Lambda 150555000 3011100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04773e+03 1.19173e+04 1.82076e+01 5.40283e+01 -8.90545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38860e+04 -1.50553e+04 -1.22959e+05 3.07778e+04 -9.21808e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 -2.49952e+01 1.93823e-04 DD step 150559999 load imb.: force 21.5% Step Time Lambda 150560000 3011200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29418e+03 1.19022e+04 2.60209e+01 4.10170e+01 -8.89723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40677e+04 -1.51793e+04 -1.22956e+05 3.06763e+04 -9.22796e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 7.62445e+00 1.97500e-04 DD step 150564999 load imb.: force 24.6% Step Time Lambda 150565000 3011300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96991e+03 1.19427e+04 1.48664e+01 8.09878e+01 -8.90661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37243e+04 -1.50332e+04 -1.22815e+05 3.04911e+04 -9.23241e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 -4.88201e+00 1.94297e-04 DD step 150569999 load imb.: force 21.3% Step Time Lambda 150570000 3011400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04310e+03 1.18664e+04 1.81263e+01 6.07864e+01 -8.93979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39974e+04 -1.49198e+04 -1.23327e+05 3.05640e+04 -9.27627e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 4.13180e+01 2.03468e-04 DD step 150574999 load imb.: force 19.8% Step Time Lambda 150575000 3011500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09249e+03 1.18468e+04 1.59188e+01 4.59410e+01 -8.91008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36770e+04 -1.50539e+04 -1.22831e+05 3.08092e+04 -9.20214e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -4.17130e+01 2.02581e-04 DD step 150579999 load imb.: force 22.1% Step Time Lambda 150580000 3011600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91671e+03 1.20273e+04 2.06869e+01 7.62705e+01 -9.00644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33721e+04 -1.48981e+04 -1.23294e+05 3.04928e+04 -9.28008e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -2.58802e+01 1.80468e-04 DD step 150584999 load imb.: force 22.1% Step Time Lambda 150585000 3011700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00877e+03 1.20872e+04 1.12297e+01 7.73343e+01 -8.91344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43967e+04 -1.50566e+04 -1.23403e+05 3.04894e+04 -9.29137e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 6.12911e+00 1.99180e-04 DD step 150589999 load imb.: force 21.8% Step Time Lambda 150590000 3011800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18042e+03 1.20265e+04 1.26985e+01 5.71860e+01 -8.94862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39959e+04 -1.50839e+04 -1.23289e+05 3.06149e+04 -9.26743e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 1.48390e+01 2.01087e-04 DD step 150594999 load imb.: force 22.0% Step Time Lambda 150595000 3011900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89569e+03 1.18492e+04 2.26882e+01 8.92147e+01 -8.89536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37013e+04 -1.49617e+04 -1.22760e+05 3.07005e+04 -9.20593e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 4.19200e+01 1.95160e-04 DD step 150599999 load imb.: force 21.5% Step Time Lambda 150600000 3012000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86862e+03 1.18093e+04 2.06521e+01 5.50990e+01 -8.89997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.48051e+04 -1.23024e+05 2.98752e+04 -9.31491e+04 Temperature Pressure (bar) Constr. rmsd 2.92601e+02 -1.71500e+01 1.94185e-04 DD step 150604999 load imb.: force 20.1% Step Time Lambda 150605000 3012100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89865e+03 1.17650e+04 2.54151e+01 5.41634e+01 -8.93658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36656e+04 -1.49272e+04 -1.23215e+05 3.09240e+04 -9.22913e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 -2.64079e+01 1.89742e-04 DD step 150609999 load imb.: force 19.8% Step Time Lambda 150610000 3012200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16348e+03 1.19497e+04 1.51349e+01 6.31793e+01 -8.96844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38200e+04 -1.49865e+04 -1.23299e+05 3.02039e+04 -9.30954e+04 Temperature Pressure (bar) Constr. rmsd 2.95821e+02 1.32903e+01 1.92854e-04 DD step 150614999 load imb.: force 21.6% Step Time Lambda 150615000 3012300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04168e+03 1.18130e+04 2.54720e+01 4.21834e+01 -8.95215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35025e+04 -1.49933e+04 -1.23095e+05 3.09104e+04 -9.21846e+04 Temperature Pressure (bar) Constr. rmsd 3.02740e+02 1.88904e+01 2.02867e-04 DD step 150619999 load imb.: force 23.0% Step Time Lambda 150620000 3012400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13757e+03 1.17858e+04 1.53705e+01 6.80557e+01 -8.88333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42611e+04 -1.50784e+04 -1.23166e+05 3.05716e+04 -9.25943e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 7.49312e+01 1.95922e-04 DD step 150624999 load imb.: force 23.2% Step Time Lambda 150625000 3012500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96672e+03 1.18040e+04 2.13531e+01 5.50955e+01 -8.98812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34580e+04 -1.51137e+04 -1.23606e+05 3.02850e+04 -9.33208e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -1.14406e+02 1.85662e-04 DD step 150629999 load imb.: force 22.8% Step Time Lambda 150630000 3012600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22154e+03 1.17457e+04 2.19560e+01 3.60676e+01 -8.96671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36432e+04 -1.49987e+04 -1.23284e+05 3.08225e+04 -9.24613e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 5.89620e+01 1.95567e-04 DD step 150634999 load imb.: force 23.5% Step Time Lambda 150635000 3012700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97261e+03 1.18493e+04 2.39364e+01 5.07552e+01 -8.92679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34764e+04 -1.50837e+04 -1.22931e+05 3.04319e+04 -9.24995e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 -2.30271e+01 2.05728e-04 DD step 150639999 load imb.: force 21.8% Step Time Lambda 150640000 3012800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12277e+03 1.19880e+04 2.75254e+01 6.07746e+01 -8.94301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38223e+04 -1.51160e+04 -1.23169e+05 3.05967e+04 -9.25727e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -4.13062e+01 1.96057e-04 DD step 150644999 load imb.: force 20.7% Step Time Lambda 150645000 3012900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13246e+03 1.18447e+04 1.22709e+01 4.78857e+01 -8.91741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38357e+04 -1.49509e+04 -1.22923e+05 3.05064e+04 -9.24169e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 1.49819e+01 2.01988e-04 DD step 150649999 load imb.: force 20.1% Step Time Lambda 150650000 3013000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24681e+03 1.20117e+04 8.35772e+00 6.54713e+01 -8.87842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44481e+04 -1.52689e+04 -1.23169e+05 3.06012e+04 -9.25676e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 -8.85844e+01 1.95171e-04 DD step 150654999 load imb.: force 21.4% Step Time Lambda 150655000 3013100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02309e+03 1.19258e+04 2.58836e+01 3.90772e+01 -8.95653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42521e+04 -1.50536e+04 -1.23857e+05 3.03021e+04 -9.35549e+04 Temperature Pressure (bar) Constr. rmsd 2.96782e+02 -2.30342e+01 2.01064e-04 DD step 150659999 load imb.: force 25.0% Step Time Lambda 150660000 3013200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19092e+03 1.19223e+04 1.33399e+01 7.14615e+01 -8.99603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35969e+04 -1.49818e+04 -1.23341e+05 3.03051e+04 -9.30358e+04 Temperature Pressure (bar) Constr. rmsd 2.96811e+02 -3.17000e+01 1.87830e-04 DD step 150664999 load imb.: force 22.3% Step Time Lambda 150665000 3013300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07999e+03 1.19232e+04 8.84264e+00 4.06425e+01 -8.93498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39132e+04 -1.50069e+04 -1.23217e+05 3.08213e+04 -9.23960e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 -1.32480e+01 1.92869e-04 DD step 150669999 load imb.: force 20.8% Step Time Lambda 150670000 3013400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00945e+03 1.18128e+04 2.07822e+01 5.70127e+01 -8.96665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36835e+04 -1.50284e+04 -1.23478e+05 3.08057e+04 -9.26726e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 -3.02907e+01 2.12745e-04 DD step 150674999 load imb.: force 20.7% Step Time Lambda 150675000 3013500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23553e+03 1.19178e+04 1.80092e+01 7.17138e+01 -8.94447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40728e+04 -1.50828e+04 -1.23357e+05 3.08375e+04 -9.25197e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 -3.71839e+01 1.95388e-04 DD step 150679999 load imb.: force 23.3% Step Time Lambda 150680000 3013600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86579e+03 1.16987e+04 1.95563e+01 6.25288e+01 -8.91702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38886e+04 -1.48741e+04 -1.23286e+05 3.10225e+04 -9.22638e+04 Temperature Pressure (bar) Constr. rmsd 3.03838e+02 -2.81225e+01 1.92524e-04 DD step 150684999 load imb.: force 24.6% Step Time Lambda 150685000 3013700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25101e+03 1.18312e+04 1.99469e+01 7.34821e+01 -9.00254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30201e+04 -1.48667e+04 -1.22737e+05 3.05138e+04 -9.22228e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 2.19644e+01 1.88268e-04 DD step 150689999 load imb.: force 20.1% Step Time Lambda 150690000 3013800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94879e+03 1.20839e+04 1.47926e+01 5.75840e+01 -8.90219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40704e+04 -1.49603e+04 -1.22947e+05 3.04370e+04 -9.25105e+04 Temperature Pressure (bar) Constr. rmsd 2.98103e+02 -3.44196e+01 1.93483e-04 DD step 150694999 load imb.: force 24.3% Step Time Lambda 150695000 3013900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96639e+03 1.20825e+04 1.91833e+01 6.50755e+01 -8.93562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41764e+04 -1.50975e+04 -1.23497e+05 3.03247e+04 -9.31722e+04 Temperature Pressure (bar) Constr. rmsd 2.97003e+02 5.90895e+00 2.02367e-04 DD step 150699999 load imb.: force 22.2% Step Time Lambda 150700000 3014000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96439e+03 1.21127e+04 1.67167e+01 5.34404e+01 -8.92169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45988e+04 -1.50434e+04 -1.23712e+05 3.09248e+04 -9.27871e+04 Temperature Pressure (bar) Constr. rmsd 3.02881e+02 3.62587e+01 1.94974e-04 DD step 150704999 load imb.: force 22.9% Step Time Lambda 150705000 3014100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17999e+03 1.18074e+04 1.70648e+01 6.70874e+01 -9.01971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42379e+04 -1.49249e+04 -1.24288e+05 3.07278e+04 -9.35605e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 -7.22755e+01 1.85571e-04 DD step 150709999 load imb.: force 21.7% Step Time Lambda 150710000 3014200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74198e+03 1.19628e+04 1.50660e+01 6.12527e+01 -8.92803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40404e+04 -1.50605e+04 -1.23600e+05 3.10820e+04 -9.25183e+04 Temperature Pressure (bar) Constr. rmsd 3.04420e+02 -5.43249e+01 2.06800e-04 DD step 150714999 load imb.: force 19.9% Step Time Lambda 150715000 3014300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05186e+03 1.17781e+04 2.04859e+01 3.82291e+01 -8.89348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39678e+04 -1.49681e+04 -1.22982e+05 3.03326e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 1.35118e+02 1.88491e-04 DD step 150719999 load imb.: force 20.7% Step Time Lambda 150720000 3014400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01044e+03 1.16881e+04 1.77921e+01 5.27361e+01 -8.89625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36316e+04 -1.48668e+04 -1.22692e+05 3.07780e+04 -9.19138e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 -5.34094e+00 1.95537e-04 DD step 150724999 load imb.: force 22.7% Step Time Lambda 150725000 3014500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21593e+03 1.18817e+04 2.11778e+01 6.70370e+01 -8.94021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42267e+04 -1.49523e+04 -1.23395e+05 3.05574e+04 -9.28377e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 -7.60105e+01 1.94786e-04 DD step 150729999 load imb.: force 19.8% Step Time Lambda 150730000 3014600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04980e+03 1.21370e+04 1.52718e+01 6.04083e+01 -8.90244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43242e+04 -1.50352e+04 -1.23121e+05 2.98879e+04 -9.32334e+04 Temperature Pressure (bar) Constr. rmsd 2.92725e+02 -1.59445e+01 2.06665e-04 DD step 150734999 load imb.: force 20.8% Step Time Lambda 150735000 3014700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07626e+03 1.20116e+04 1.80200e+01 5.53938e+01 -8.90298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34540e+04 -1.50383e+04 -1.22361e+05 3.10617e+04 -9.12992e+04 Temperature Pressure (bar) Constr. rmsd 3.04221e+02 -5.25255e+01 1.88556e-04 DD step 150739999 load imb.: force 21.8% Step Time Lambda 150740000 3014800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85234e+03 1.17323e+04 6.10553e+00 4.49957e+01 -8.93359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35127e+04 -1.49649e+04 -1.23178e+05 3.04315e+04 -9.27463e+04 Temperature Pressure (bar) Constr. rmsd 2.98049e+02 -3.78486e+01 1.88230e-04 DD step 150744999 load imb.: force 25.2% Step Time Lambda 150745000 3014900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91367e+03 1.20023e+04 1.62952e+01 4.20670e+01 -8.92220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41801e+04 -1.51127e+04 -1.23541e+05 3.06266e+04 -9.29139e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 4.38322e+01 2.01388e-04 DD step 150749999 load imb.: force 22.6% Step Time Lambda 150750000 3015000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11813e+03 1.18269e+04 3.09213e+01 4.43441e+01 -8.92721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38846e+04 -1.49789e+04 -1.23115e+05 3.06112e+04 -9.25040e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 2.90456e+01 1.90024e-04 DD step 150754999 load imb.: force 23.4% Step Time Lambda 150755000 3015100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08906e+03 1.19893e+04 2.56180e+01 5.10719e+01 -8.93312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39932e+04 -1.50547e+04 -1.23224e+05 3.03628e+04 -9.28612e+04 Temperature Pressure (bar) Constr. rmsd 2.97377e+02 5.70896e+01 1.93101e-04 DD step 150759999 load imb.: force 20.0% Step Time Lambda 150760000 3015200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06096e+03 1.19362e+04 1.36552e+01 6.64583e+01 -8.96828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40677e+04 -1.50180e+04 -1.23691e+05 3.02157e+04 -9.34756e+04 Temperature Pressure (bar) Constr. rmsd 2.95935e+02 1.17719e+00 1.86402e-04 DD step 150764999 load imb.: force 19.9% Step Time Lambda 150765000 3015300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01082e+03 1.17811e+04 2.20725e+01 6.52955e+01 -8.94640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38680e+04 -1.49359e+04 -1.23389e+05 3.06866e+04 -9.27020e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 4.18153e+01 2.06335e-04 DD step 150769999 load imb.: force 20.2% Step Time Lambda 150770000 3015400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07055e+03 1.19509e+04 1.69286e+01 6.75867e+01 -8.96095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41616e+04 -1.50605e+04 -1.23726e+05 3.04022e+04 -9.33234e+04 Temperature Pressure (bar) Constr. rmsd 2.97763e+02 -9.29776e+01 1.82380e-04 DD step 150774999 load imb.: force 22.4% Step Time Lambda 150775000 3015500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21666e+03 1.20881e+04 1.25343e+01 7.29292e+01 -8.96828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42254e+04 -1.51284e+04 -1.23646e+05 3.06075e+04 -9.30388e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -1.22783e+02 1.90327e-04 DD step 150779999 load imb.: force 21.5% Step Time Lambda 150780000 3015600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97654e+03 1.20095e+04 2.15331e+01 3.93132e+01 -8.91088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42026e+04 -1.49685e+04 -1.23233e+05 3.06732e+04 -9.25598e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 6.42676e+01 1.99599e-04 DD step 150784999 load imb.: force 22.5% Step Time Lambda 150785000 3015700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01643e+03 1.19065e+04 2.35309e+01 5.23593e+01 -8.92254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41348e+04 -1.50315e+04 -1.23393e+05 3.07729e+04 -9.26200e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -6.92999e+01 1.97252e-04 DD step 150789999 load imb.: force 22.1% Step Time Lambda 150790000 3015800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98641e+03 1.16297e+04 2.48107e+01 5.37838e+01 -8.89010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37910e+04 -1.48149e+04 -1.22812e+05 3.00577e+04 -9.27544e+04 Temperature Pressure (bar) Constr. rmsd 2.94388e+02 -3.25134e+01 1.99656e-04 DD step 150794999 load imb.: force 22.3% Step Time Lambda 150795000 3015900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01659e+03 1.18533e+04 1.58235e+01 6.36048e+01 -8.94516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39744e+04 -1.50967e+04 -1.23573e+05 3.04410e+04 -9.31323e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 -1.67769e+01 1.95708e-04 DD step 150799999 load imb.: force 22.3% Step Time Lambda 150800000 3016000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09347e+03 1.22228e+04 2.22437e+01 6.24159e+01 -8.92998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47331e+04 -1.52581e+04 -1.23890e+05 3.11385e+04 -9.27515e+04 Temperature Pressure (bar) Constr. rmsd 3.04974e+02 -1.50450e+01 2.03572e-04 DD step 150804999 load imb.: force 21.9% Step Time Lambda 150805000 3016100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18688e+03 1.20444e+04 1.91883e+01 6.83308e+01 -8.97167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42774e+04 -1.50364e+04 -1.23712e+05 3.07882e+04 -9.29236e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 -5.77811e+01 1.82303e-04 DD step 150809999 load imb.: force 23.9% Step Time Lambda 150810000 3016200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99678e+03 1.19347e+04 2.60721e+01 7.82916e+01 -8.88232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42786e+04 -1.49497e+04 -1.23016e+05 3.05664e+04 -9.24493e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 -1.44664e+01 1.95643e-04 DD step 150814999 load imb.: force 20.9% Step Time Lambda 150815000 3016300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14226e+03 1.19328e+04 1.78842e+01 7.09684e+01 -8.93628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39940e+04 -1.49928e+04 -1.23186e+05 3.02667e+04 -9.29191e+04 Temperature Pressure (bar) Constr. rmsd 2.96435e+02 -5.81011e+01 2.03530e-04 DD step 150819999 load imb.: force 24.2% Step Time Lambda 150820000 3016400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10937e+03 1.16574e+04 1.55291e+01 6.31619e+01 -8.92472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34603e+04 -1.49505e+04 -1.22812e+05 3.01712e+04 -9.26413e+04 Temperature Pressure (bar) Constr. rmsd 2.95500e+02 -1.26968e+01 1.94199e-04 DD step 150824999 load imb.: force 21.5% Step Time Lambda 150825000 3016500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01681e+03 1.18714e+04 1.27440e+01 4.80373e+01 -8.96117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41922e+04 -1.50744e+04 -1.23929e+05 3.06029e+04 -9.33264e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 -2.83399e+00 1.94756e-04 DD step 150829999 load imb.: force 21.1% Step Time Lambda 150830000 3016600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04739e+03 1.17864e+04 2.49308e+01 4.78697e+01 -8.95396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41836e+04 -1.49929e+04 -1.23810e+05 3.07197e+04 -9.30898e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 2.89123e+01 2.02188e-04 DD step 150834999 load imb.: force 21.3% Step Time Lambda 150835000 3016700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15994e+03 1.20274e+04 2.35248e+01 5.07822e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41439e+04 -1.51305e+04 -1.23252e+05 3.05632e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 7.61331e+00 2.00067e-04 DD step 150839999 load imb.: force 19.9% Step Time Lambda 150840000 3016800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04773e+03 1.15757e+04 2.70191e+01 6.87638e+01 -8.95078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35934e+04 -1.50043e+04 -1.23386e+05 3.07029e+04 -9.26833e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 -1.15283e+01 1.93667e-04 DD step 150844999 load imb.: force 19.0% Step Time Lambda 150845000 3016900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10945e+03 1.20378e+04 1.10743e+01 4.80249e+01 -8.93998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.51292e+04 -1.23528e+05 3.09004e+04 -9.26280e+04 Temperature Pressure (bar) Constr. rmsd 3.02642e+02 3.72049e+01 1.99333e-04 DD step 150849999 load imb.: force 22.9% Step Time Lambda 150850000 3017000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08017e+03 1.19469e+04 3.52149e+01 7.34063e+01 -8.96239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44510e+04 -1.51088e+04 -1.24048e+05 3.11140e+04 -9.29339e+04 Temperature Pressure (bar) Constr. rmsd 3.04734e+02 3.92399e+01 1.90768e-04 DD step 150854999 load imb.: force 23.3% Step Time Lambda 150855000 3017100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94665e+03 1.17514e+04 1.54587e+01 5.94495e+01 -8.95292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41064e+04 -1.50278e+04 -1.23890e+05 3.10597e+04 -9.28307e+04 Temperature Pressure (bar) Constr. rmsd 3.04203e+02 7.78421e+01 2.01620e-04 DD step 150859999 load imb.: force 18.8% Step Time Lambda 150860000 3017200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13988e+03 1.19366e+04 1.55922e+01 8.74798e+01 -8.87981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41790e+04 -1.51346e+04 -1.22932e+05 3.05672e+04 -9.23650e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 -6.51280e+01 1.95068e-04 DD step 150864999 load imb.: force 25.4% Step Time Lambda 150865000 3017300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01262e+03 1.18928e+04 2.33431e+01 6.72201e+01 -8.96800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41862e+04 -1.50595e+04 -1.23930e+05 3.06131e+04 -9.33165e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -7.84534e+00 1.95940e-04 DD step 150869999 load imb.: force 19.9% Step Time Lambda 150870000 3017400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09271e+03 1.21298e+04 3.83682e+01 4.69636e+01 -8.95315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41595e+04 -1.50350e+04 -1.23418e+05 3.06352e+04 -9.27830e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 1.07417e+02 2.06585e-04 DD step 150874999 load imb.: force 18.8% Step Time Lambda 150875000 3017500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26485e+03 1.19351e+04 2.42197e+01 6.48816e+01 -8.95947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40137e+04 -1.51493e+04 -1.23469e+05 3.05298e+04 -9.29388e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -7.96369e+01 1.99737e-04 DD step 150879999 load imb.: force 23.5% Step Time Lambda 150880000 3017600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13707e+03 1.19164e+04 1.23345e+01 4.49879e+01 -8.91285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37728e+04 -1.51472e+04 -1.22938e+05 3.05494e+04 -9.23883e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 -6.07754e+01 1.96220e-04 DD step 150884999 load imb.: force 24.4% Step Time Lambda 150885000 3017700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99357e+03 1.18033e+04 1.61332e+01 4.41279e+01 -8.92513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34715e+04 -1.49038e+04 -1.22769e+05 3.08205e+04 -9.19489e+04 Temperature Pressure (bar) Constr. rmsd 3.01859e+02 1.87088e+01 2.01637e-04 DD step 150889999 load imb.: force 20.3% Step Time Lambda 150890000 3017800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27293e+03 1.18718e+04 1.36117e+01 4.77987e+01 -8.97486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.50928e+04 -1.23686e+05 3.08469e+04 -9.28386e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 7.93533e+01 1.99835e-04 DD step 150894999 load imb.: force 20.4% Step Time Lambda 150895000 3017900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06750e+03 1.19291e+04 1.46750e+01 5.22151e+01 -8.93026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42913e+04 -1.51702e+04 -1.23701e+05 3.05774e+04 -9.31233e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 -1.13596e+02 2.05852e-04 DD step 150899999 load imb.: force 22.6% Step Time Lambda 150900000 3018000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25194e+03 1.18848e+04 8.60408e+00 5.11467e+01 -8.94323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37317e+04 -1.51094e+04 -1.23077e+05 3.06208e+04 -9.24560e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 5.70157e-02 1.97791e-04 DD step 150904999 load imb.: force 20.8% Step Time Lambda 150905000 3018100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06835e+03 1.16303e+04 2.34554e+01 8.27706e+01 -8.95772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37682e+04 -1.50555e+04 -1.23596e+05 3.08264e+04 -9.27696e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 -6.85902e+00 1.90715e-04 Writing checkpoint, step 150907000 at Mon Apr 6 19:31:50 2015 DD step 150909999 load imb.: force 23.9% Step Time Lambda 150910000 3018200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17879e+03 1.18849e+04 2.14840e+01 3.38081e+01 -8.88666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43940e+04 -1.50985e+04 -1.23240e+05 3.10252e+04 -9.22149e+04 Temperature Pressure (bar) Constr. rmsd 3.03864e+02 6.12647e+01 2.06135e-04 DD step 150914999 load imb.: force 24.2% Step Time Lambda 150915000 3018300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95721e+03 1.18127e+04 1.66998e+01 5.88267e+01 -8.94332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43296e+04 -1.49691e+04 -1.23886e+05 3.04580e+04 -9.34285e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 -3.33033e+01 1.94432e-04 DD step 150919999 load imb.: force 23.7% Step Time Lambda 150920000 3018400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11408e+03 1.18018e+04 1.69943e+01 7.02970e+01 -8.95631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40610e+04 -1.50990e+04 -1.23720e+05 3.05262e+04 -9.31937e+04 Temperature Pressure (bar) Constr. rmsd 2.98977e+02 -7.39257e+01 1.87110e-04 DD step 150924999 load imb.: force 19.6% Step Time Lambda 150925000 3018500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08124e+03 1.19568e+04 2.32627e+01 6.17797e+01 -8.94668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38029e+04 -1.49678e+04 -1.23114e+05 3.11025e+04 -9.20119e+04 Temperature Pressure (bar) Constr. rmsd 3.04621e+02 -6.24130e+01 1.99852e-04 DD step 150929999 load imb.: force 22.7% Step Time Lambda 150930000 3018600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91185e+03 1.19794e+04 1.56896e+01 5.86206e+01 -8.92317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36330e+04 -1.50327e+04 -1.22932e+05 3.09003e+04 -9.20316e+04 Temperature Pressure (bar) Constr. rmsd 3.02641e+02 -2.47617e+01 2.00407e-04 DD step 150934999 load imb.: force 24.6% Step Time Lambda 150935000 3018700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10941e+03 1.20152e+04 1.39024e+01 6.06435e+01 -8.91360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47125e+04 -1.51098e+04 -1.23759e+05 3.07354e+04 -9.30238e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 7.40216e+00 2.09464e-04 DD step 150939999 load imb.: force 24.7% Step Time Lambda 150940000 3018800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08902e+03 1.17994e+04 1.05303e+01 4.28500e+01 -8.92953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37615e+04 -1.50023e+04 -1.23117e+05 3.07784e+04 -9.23389e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 3.74384e+01 2.02695e-04 DD step 150944999 load imb.: force 25.3% Step Time Lambda 150945000 3018900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16603e+03 1.22068e+04 6.32270e+00 7.64950e+01 -8.96339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.51563e+04 -1.23793e+05 3.07168e+04 -9.30764e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 6.54635e+01 2.01511e-04 DD step 150949999 load imb.: force 23.1% Step Time Lambda 150950000 3019000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16776e+03 1.20328e+04 1.57874e+01 6.85254e+01 -8.94905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43035e+04 -1.52283e+04 -1.23737e+05 3.08173e+04 -9.29201e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 -4.21988e+01 2.03731e-04 DD step 150954999 load imb.: force 21.6% Step Time Lambda 150955000 3019100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05169e+03 1.20673e+04 1.01432e+01 6.23926e+01 -8.91482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.50508e+04 -1.23299e+05 3.05334e+04 -9.27653e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 3.85049e+01 1.89862e-04 DD step 150959999 load imb.: force 19.6% Step Time Lambda 150960000 3019200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98301e+03 1.20548e+04 2.40562e+01 3.82141e+01 -8.88366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41666e+04 -1.51626e+04 -1.23066e+05 3.03143e+04 -9.27514e+04 Temperature Pressure (bar) Constr. rmsd 2.96901e+02 -3.57069e+01 1.86784e-04 DD step 150964999 load imb.: force 25.3% Step Time Lambda 150965000 3019300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95897e+03 1.18346e+04 1.25347e+01 5.31796e+01 -8.93713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39784e+04 -1.49927e+04 -1.23483e+05 3.10430e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 3.04039e+02 2.13159e+01 1.89134e-04 DD step 150969999 load imb.: force 22.1% Step Time Lambda 150970000 3019400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04277e+03 1.20260e+04 2.06883e+01 4.19951e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40899e+04 -1.50867e+04 -1.23144e+05 3.03202e+04 -9.28238e+04 Temperature Pressure (bar) Constr. rmsd 2.96960e+02 4.02426e+01 2.08700e-04 DD step 150974999 load imb.: force 22.3% Step Time Lambda 150975000 3019500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07349e+03 1.17782e+04 1.88969e+01 6.62052e+01 -8.90582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39424e+04 -1.50043e+04 -1.23068e+05 3.00760e+04 -9.29922e+04 Temperature Pressure (bar) Constr. rmsd 2.94567e+02 3.21071e+01 1.85526e-04 DD step 150979999 load imb.: force 25.3% Step Time Lambda 150980000 3019600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09344e+03 1.18407e+04 2.15911e+01 6.42180e+01 -8.94682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37364e+04 -1.49217e+04 -1.23106e+05 3.09647e+04 -9.21417e+04 Temperature Pressure (bar) Constr. rmsd 3.03272e+02 -1.44745e+01 2.00724e-04 DD step 150984999 load imb.: force 22.3% Step Time Lambda 150985000 3019700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13575e+03 1.18957e+04 1.34475e+01 6.62878e+01 -8.90104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44070e+04 -1.50943e+04 -1.23400e+05 3.07913e+04 -9.26091e+04 Temperature Pressure (bar) Constr. rmsd 3.01574e+02 8.07551e+01 1.92846e-04 DD step 150989999 load imb.: force 23.4% Step Time Lambda 150990000 3019800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04271e+03 1.21673e+04 2.76592e+01 4.60319e+01 -8.94251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.50935e+04 -1.23719e+05 3.07373e+04 -9.29818e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 -6.33981e+01 1.92061e-04 DD step 150994999 load imb.: force 23.9% Step Time Lambda 150995000 3019900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06636e+03 1.17686e+04 7.85662e+00 5.59498e+01 -8.99358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34764e+04 -1.48676e+04 -1.23381e+05 3.08183e+04 -9.25628e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 -5.14277e+01 1.96157e-04 DD step 150999999 load imb.: force 22.9% Step Time Lambda 151000000 3020000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95850e+03 1.18323e+04 1.36690e+01 7.13937e+01 -8.89645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40888e+04 -1.49869e+04 -1.23164e+05 3.03827e+04 -9.27816e+04 Temperature Pressure (bar) Constr. rmsd 2.97572e+02 4.79533e+01 1.94805e-04 DD step 151004999 load imb.: force 25.4% Step Time Lambda 151005000 3020100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16431e+03 1.19889e+04 2.65149e+01 6.77256e+01 -8.91353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43513e+04 -1.52136e+04 -1.23453e+05 3.10964e+04 -9.23564e+04 Temperature Pressure (bar) Constr. rmsd 3.04561e+02 6.83153e+01 2.00784e-04 DD step 151009999 load imb.: force 23.4% Step Time Lambda 151010000 3020200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97124e+03 1.19713e+04 3.17409e+01 4.38011e+01 -8.97487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43759e+04 -1.49966e+04 -1.24103e+05 3.12547e+04 -9.28484e+04 Temperature Pressure (bar) Constr. rmsd 3.06112e+02 -8.99722e+01 2.01042e-04 DD step 151014999 load imb.: force 23.4% Step Time Lambda 151015000 3020300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02227e+03 1.18865e+04 1.57417e+01 6.66154e+01 -8.91383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39336e+04 -1.50287e+04 -1.23110e+05 3.06722e+04 -9.24373e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 -7.00869e+01 1.97156e-04 DD step 151019999 load imb.: force 20.7% Step Time Lambda 151020000 3020400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30782e+03 1.18193e+04 1.34106e+01 5.44412e+01 -8.92983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34166e+04 -1.49536e+04 -1.22474e+05 3.06527e+04 -9.18208e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -4.14154e+01 1.89015e-04 DD step 151024999 load imb.: force 21.7% Step Time Lambda 151025000 3020500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09586e+03 1.17239e+04 1.29015e+01 6.78072e+01 -8.90430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39562e+04 -1.50770e+04 -1.23176e+05 3.14120e+04 -9.17636e+04 Temperature Pressure (bar) Constr. rmsd 3.07652e+02 -8.82644e+00 1.92512e-04 DD step 151029999 load imb.: force 22.4% Step Time Lambda 151030000 3020600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26617e+03 1.17763e+04 1.85513e+01 7.07262e+01 -8.95575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39459e+04 -1.49622e+04 -1.23334e+05 3.06411e+04 -9.26927e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 6.57973e+00 1.74105e-04 DD step 151034999 load imb.: force 22.8% Step Time Lambda 151035000 3020700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11640e+03 1.19156e+04 2.25346e+01 5.36079e+01 -8.95927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38554e+04 -1.51137e+04 -1.23454e+05 3.08283e+04 -9.26254e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 -3.77172e+00 2.00720e-04 DD step 151039999 load imb.: force 21.5% Step Time Lambda 151040000 3020800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07724e+03 1.18480e+04 1.83522e+01 5.33008e+01 -8.92772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40759e+04 -1.50211e+04 -1.23377e+05 3.07667e+04 -9.26107e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 4.91078e+01 2.07010e-04 DD step 151044999 load imb.: force 21.2% Step Time Lambda 151045000 3020900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97614e+03 1.18798e+04 1.61929e+01 5.31371e+01 -8.92078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45128e+04 -1.50072e+04 -1.23803e+05 3.09931e+04 -9.28095e+04 Temperature Pressure (bar) Constr. rmsd 3.03550e+02 1.18836e+02 1.97182e-04 DD step 151049999 load imb.: force 18.6% Step Time Lambda 151050000 3021000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11470e+03 1.19164e+04 1.39988e+01 7.32303e+01 -8.91009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43975e+04 -1.51525e+04 -1.23533e+05 3.08058e+04 -9.27268e+04 Temperature Pressure (bar) Constr. rmsd 3.01715e+02 3.28593e+01 2.14163e-04 DD step 151054999 load imb.: force 22.7% Step Time Lambda 151055000 3021100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25239e+03 1.20307e+04 3.84641e+01 6.45061e+01 -8.90981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34598e+04 -1.50722e+04 -1.22244e+05 3.11785e+04 -9.10656e+04 Temperature Pressure (bar) Constr. rmsd 3.05366e+02 -4.27909e+01 1.99940e-04 DD step 151059999 load imb.: force 22.7% Step Time Lambda 151060000 3021200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24398e+03 1.17651e+04 1.96806e+01 5.81142e+01 -8.91814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38936e+04 -1.50538e+04 -1.23042e+05 3.09729e+04 -9.20689e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 -3.83400e+01 2.01135e-04 DD step 151064999 load imb.: force 24.1% Step Time Lambda 151065000 3021300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79402e+03 1.18055e+04 1.85947e+01 7.08162e+01 -8.91380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37791e+04 -1.49396e+04 -1.23168e+05 3.06781e+04 -9.24897e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -5.78865e+01 2.03732e-04 DD step 151069999 load imb.: force 23.1% Step Time Lambda 151070000 3021400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97523e+03 1.18552e+04 1.48380e+01 6.17213e+01 -8.91151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36775e+04 -1.49701e+04 -1.22856e+05 3.09275e+04 -9.19283e+04 Temperature Pressure (bar) Constr. rmsd 3.02907e+02 -3.72167e+01 2.05309e-04 DD step 151074999 load imb.: force 23.2% Step Time Lambda 151075000 3021500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20003e+03 1.19783e+04 1.20429e+01 4.35799e+01 -8.91181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41182e+04 -1.51286e+04 -1.23131e+05 3.08052e+04 -9.23258e+04 Temperature Pressure (bar) Constr. rmsd 3.01710e+02 9.43364e+00 1.94500e-04 DD step 151079999 load imb.: force 24.2% Step Time Lambda 151080000 3021600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98296e+03 1.22315e+04 9.09812e+00 5.95009e+01 -8.87952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48457e+04 -1.50814e+04 -1.23439e+05 3.03704e+04 -9.30690e+04 Temperature Pressure (bar) Constr. rmsd 2.97451e+02 5.89017e+01 2.01958e-04 DD step 151084999 load imb.: force 22.4% Step Time Lambda 151085000 3021700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02197e+03 1.18097e+04 1.35876e+01 5.39731e+01 -8.87034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39760e+04 -1.48422e+04 -1.22622e+05 3.04156e+04 -9.22067e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 2.63286e+01 1.94195e-04 DD step 151089999 load imb.: force 21.1% Step Time Lambda 151090000 3021800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84315e+03 1.19273e+04 2.22329e+01 6.66669e+01 -8.88267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38210e+04 -1.48708e+04 -1.22659e+05 3.06349e+04 -9.20242e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 5.55076e+01 1.97773e-04 DD step 151094999 load imb.: force 18.2% Step Time Lambda 151095000 3021900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05661e+03 1.18244e+04 2.31906e+01 5.01810e+01 -8.92594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35241e+04 -1.49350e+04 -1.22764e+05 3.07002e+04 -9.20639e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -8.34049e+01 1.96915e-04 DD step 151099999 load imb.: force 19.2% Step Time Lambda 151100000 3022000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10260e+03 1.15917e+04 1.64992e+01 6.60416e+01 -8.92829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35203e+04 -1.49048e+04 -1.22931e+05 3.03632e+04 -9.25680e+04 Temperature Pressure (bar) Constr. rmsd 2.97380e+02 1.08522e+02 1.99553e-04 DD step 151104999 load imb.: force 20.7% Step Time Lambda 151105000 3022100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13012e+03 1.18447e+04 1.29637e+01 5.82609e+01 -8.94944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41227e+04 -1.52333e+04 -1.23804e+05 3.08946e+04 -9.29099e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 3.00155e+01 2.10481e-04 DD step 151109999 load imb.: force 24.7% Step Time Lambda 151110000 3022200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04747e+03 1.17827e+04 1.45078e+01 7.25364e+01 -8.95390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38933e+04 -1.48678e+04 -1.23383e+05 3.12428e+04 -9.21401e+04 Temperature Pressure (bar) Constr. rmsd 3.05995e+02 -3.51125e+01 2.05882e-04 DD step 151114999 load imb.: force 21.8% Step Time Lambda 151115000 3022300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05290e+03 1.20444e+04 2.25790e+01 3.49622e+01 -8.93314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40915e+04 -1.50627e+04 -1.23331e+05 3.03728e+04 -9.29579e+04 Temperature Pressure (bar) Constr. rmsd 2.97474e+02 2.39227e+01 1.99792e-04 DD step 151119999 load imb.: force 21.4% Step Time Lambda 151120000 3022400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47888e+03 1.19008e+04 2.10672e+01 5.26574e+01 -8.91011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42598e+04 -1.50968e+04 -1.23004e+05 3.06890e+04 -9.23153e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 2.35291e+01 1.95679e-04 DD step 151124999 load imb.: force 19.6% Step Time Lambda 151125000 3022500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18372e+03 1.18460e+04 1.16507e+01 6.33457e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40442e+04 -1.49301e+04 -1.23062e+05 3.07397e+04 -9.23221e+04 Temperature Pressure (bar) Constr. rmsd 3.01068e+02 4.41820e+01 1.98681e-04 DD step 151129999 load imb.: force 20.9% Step Time Lambda 151130000 3022600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05807e+03 1.19933e+04 1.25809e+01 4.18962e+01 -8.93114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44331e+04 -1.51612e+04 -1.23800e+05 3.10190e+04 -9.27807e+04 Temperature Pressure (bar) Constr. rmsd 3.03804e+02 -9.54877e+01 1.95346e-04 DD step 151134999 load imb.: force 22.0% Step Time Lambda 151135000 3022700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95107e+03 1.20476e+04 1.26067e+01 9.16127e+01 -8.85236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46880e+04 -1.50489e+04 -1.23158e+05 3.06903e+04 -9.24673e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 2.92560e+01 2.12853e-04 DD step 151139999 load imb.: force 22.0% Step Time Lambda 151140000 3022800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20178e+03 1.18235e+04 1.51269e+01 4.85220e+01 -8.98554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43313e+04 -1.52352e+04 -1.24333e+05 3.12102e+04 -9.31229e+04 Temperature Pressure (bar) Constr. rmsd 3.05676e+02 2.26503e+01 2.00822e-04 DD step 151144999 load imb.: force 19.0% Step Time Lambda 151145000 3022900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11930e+03 1.19047e+04 1.85619e+01 5.71170e+01 -8.93963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36815e+04 -1.50342e+04 -1.23012e+05 3.05572e+04 -9.24551e+04 Temperature Pressure (bar) Constr. rmsd 2.99280e+02 -4.64479e+00 2.11871e-04 DD step 151149999 load imb.: force 20.9% Step Time Lambda 151150000 3023000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12505e+03 1.19363e+04 1.85486e+01 5.12604e+01 -8.96597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41623e+04 -1.49417e+04 -1.23633e+05 3.12708e+04 -9.23618e+04 Temperature Pressure (bar) Constr. rmsd 3.06270e+02 -4.39528e+01 1.99639e-04 DD step 151154999 load imb.: force 21.5% Step Time Lambda 151155000 3023100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27003e+03 1.17034e+04 2.46427e+01 5.82408e+01 -8.88162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34493e+04 -1.49904e+04 -1.22200e+05 3.07969e+04 -9.14028e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 1.15275e+02 1.99217e-04 DD step 151159999 load imb.: force 21.0% Step Time Lambda 151160000 3023200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85392e+03 1.18231e+04 9.32192e+00 6.38658e+01 -9.01140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38711e+04 -1.49854e+04 -1.24220e+05 3.05134e+04 -9.37069e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 2.33310e+00 2.02108e-04 DD step 151164999 load imb.: force 25.2% Step Time Lambda 151165000 3023300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00788e+03 1.17849e+04 2.56112e+01 4.43153e+01 -8.92149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37874e+04 -1.49885e+04 -1.23128e+05 3.07728e+04 -9.23553e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 1.63921e+01 1.99018e-04 DD step 151169999 load imb.: force 23.6% Step Time Lambda 151170000 3023400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05804e+03 1.19788e+04 1.54213e+01 8.30074e+01 -8.95882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37857e+04 -1.51253e+04 -1.23364e+05 3.06479e+04 -9.27160e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -9.52045e+01 1.92479e-04 DD step 151174999 load imb.: force 22.4% Step Time Lambda 151175000 3023500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96430e+03 1.21977e+04 2.03457e+01 5.45393e+01 -8.88722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46908e+04 -1.51024e+04 -1.23428e+05 3.10711e+04 -9.23574e+04 Temperature Pressure (bar) Constr. rmsd 3.04314e+02 -1.36378e+01 1.96170e-04 DD step 151179999 load imb.: force 22.8% Step Time Lambda 151180000 3023600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18511e+03 1.20234e+04 1.98486e+01 6.83553e+01 -8.99020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39163e+04 -1.51724e+04 -1.23694e+05 3.09982e+04 -9.26958e+04 Temperature Pressure (bar) Constr. rmsd 3.03600e+02 -1.31156e+01 2.06288e-04 DD step 151184999 load imb.: force 22.4% Step Time Lambda 151185000 3023700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12948e+03 1.20403e+04 2.62424e+01 5.52590e+01 -8.88342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44432e+04 -1.51913e+04 -1.23217e+05 3.12357e+04 -9.19817e+04 Temperature Pressure (bar) Constr. rmsd 3.05926e+02 -1.08476e+01 2.01768e-04 DD step 151189999 load imb.: force 24.6% Step Time Lambda 151190000 3023800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.20928e+04 1.28369e+01 4.63059e+01 -8.93816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39501e+04 -1.50963e+04 -1.23254e+05 3.02813e+04 -9.29729e+04 Temperature Pressure (bar) Constr. rmsd 2.96578e+02 2.51236e+00 1.86111e-04 DD step 151194999 load imb.: force 22.8% Step Time Lambda 151195000 3023900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95265e+03 1.19703e+04 1.16222e+01 5.44314e+01 -8.96258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38179e+04 -1.49315e+04 -1.23386e+05 3.08828e+04 -9.25034e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 -1.56958e+02 1.99832e-04 DD step 151199999 load imb.: force 21.7% Step Time Lambda 151200000 3024000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03276e+03 1.19683e+04 1.66376e+01 6.27345e+01 -8.95025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41395e+04 -1.49442e+04 -1.23506e+05 3.07668e+04 -9.27390e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -8.07556e+01 1.95488e-04 DD step 151204999 load imb.: force 23.2% Step Time Lambda 151205000 3024100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05773e+03 1.18782e+04 1.03971e+01 3.17752e+01 -8.93420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40178e+04 -1.50680e+04 -1.23450e+05 3.07056e+04 -9.27441e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 -2.49492e+00 1.93841e-04 DD step 151209999 load imb.: force 22.5% Step Time Lambda 151210000 3024200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96660e+03 1.18903e+04 3.19360e+01 1.09030e+02 -8.94836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43144e+04 -1.50540e+04 -1.23854e+05 3.06132e+04 -9.32408e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 9.76436e+01 1.87686e-04 DD step 151214999 load imb.: force 20.6% Step Time Lambda 151215000 3024300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09225e+03 1.16662e+04 1.16630e+01 5.84794e+01 -9.00251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31414e+04 -1.49230e+04 -1.23261e+05 3.10573e+04 -9.22037e+04 Temperature Pressure (bar) Constr. rmsd 3.04178e+02 -5.73293e+01 2.01137e-04 DD step 151219999 load imb.: force 20.3% Step Time Lambda 151220000 3024400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94154e+03 1.18387e+04 2.21665e+01 5.87513e+01 -8.95864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37007e+04 -1.49999e+04 -1.23426e+05 3.07129e+04 -9.27130e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 5.53287e+00 1.98740e-04 DD step 151224999 load imb.: force 21.3% Step Time Lambda 151225000 3024500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02969e+03 1.19027e+04 1.38593e+01 6.85354e+01 -8.94686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40231e+04 -1.51672e+04 -1.23644e+05 3.10757e+04 -9.25685e+04 Temperature Pressure (bar) Constr. rmsd 3.04358e+02 1.14074e+01 2.03516e-04 DD step 151229999 load imb.: force 19.9% Step Time Lambda 151230000 3024600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14375e+03 1.16731e+04 2.44754e+01 6.93473e+01 -9.00170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38170e+04 -1.50720e+04 -1.23995e+05 3.06359e+04 -9.33593e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 3.83366e+01 1.95002e-04 DD step 151234999 load imb.: force 21.7% Step Time Lambda 151235000 3024700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30699e+03 1.21331e+04 9.69267e+00 5.15157e+01 -8.97157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38475e+04 -1.52181e+04 -1.23280e+05 3.08656e+04 -9.24144e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 -4.16384e+01 1.99747e-04 DD step 151239999 load imb.: force 19.9% Step Time Lambda 151240000 3024800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09398e+03 1.17728e+04 2.17741e+01 7.02752e+01 -8.97262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37977e+04 -1.49421e+04 -1.23507e+05 3.14026e+04 -9.21046e+04 Temperature Pressure (bar) Constr. rmsd 3.07561e+02 -1.04785e+02 1.96894e-04 DD step 151244999 load imb.: force 19.9% Step Time Lambda 151245000 3024900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10147e+03 1.18554e+04 1.28515e+01 5.95868e+01 -8.95849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37892e+04 -1.50950e+04 -1.23440e+05 3.05408e+04 -9.28990e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 -5.76488e+01 1.92527e-04 DD step 151249999 load imb.: force 19.9% Step Time Lambda 151250000 3025000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06227e+03 1.19515e+04 1.78675e+01 5.59436e+01 -8.96987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35759e+04 -1.50088e+04 -1.23196e+05 3.07746e+04 -9.24212e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 -1.60479e+00 2.01475e-04 DD step 151254999 load imb.: force 23.0% Step Time Lambda 151255000 3025100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10909e+03 1.17782e+04 1.49932e+01 5.63172e+01 -8.93648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37211e+04 -1.48307e+04 -1.22958e+05 3.05963e+04 -9.23616e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 2.00931e+01 2.02460e-04 DD step 151259999 load imb.: force 21.6% Step Time Lambda 151260000 3025200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97645e+03 1.19950e+04 1.70249e+01 6.74847e+01 -8.94276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38648e+04 -1.49605e+04 -1.23197e+05 3.08954e+04 -9.23016e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 1.96459e+01 2.06092e-04 DD step 151264999 load imb.: force 20.9% Step Time Lambda 151265000 3025300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03921e+03 1.17956e+04 1.40890e+01 5.85129e+01 -8.96769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36665e+04 -1.49198e+04 -1.23356e+05 3.08728e+04 -9.24829e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 -1.34571e+00 1.82445e-04 DD step 151269999 load imb.: force 21.4% Step Time Lambda 151270000 3025400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44581e+03 1.17455e+04 1.89606e+01 6.67280e+01 -9.00133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33456e+04 -1.50239e+04 -1.23106e+05 3.04839e+04 -9.26219e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 -7.68479e+01 1.84968e-04 DD step 151274999 load imb.: force 23.8% Step Time Lambda 151275000 3025500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09810e+03 1.17640e+04 1.88985e+01 7.52351e+01 -8.94900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40095e+04 -1.50356e+04 -1.23579e+05 3.12598e+04 -9.23190e+04 Temperature Pressure (bar) Constr. rmsd 3.06162e+02 -1.23357e+01 2.05120e-04 DD step 151279999 load imb.: force 21.6% Step Time Lambda 151280000 3025600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07193e+03 1.18553e+04 9.88052e+00 3.91545e+01 -8.89329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37908e+04 -1.49879e+04 -1.22735e+05 3.04017e+04 -9.23337e+04 Temperature Pressure (bar) Constr. rmsd 2.97758e+02 8.70952e+01 2.03192e-04 DD step 151284999 load imb.: force 21.2% Step Time Lambda 151285000 3025700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18221e+03 1.17322e+04 1.13858e+01 6.19640e+01 -8.92448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31888e+04 -1.47619e+04 -1.22208e+05 3.06286e+04 -9.15791e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -5.53700e+01 2.06223e-04 DD step 151289999 load imb.: force 21.9% Step Time Lambda 151290000 3025800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11279e+03 1.18783e+04 1.99081e+01 4.07313e+01 -8.96704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36051e+04 -1.49145e+04 -1.23138e+05 3.03894e+04 -9.27489e+04 Temperature Pressure (bar) Constr. rmsd 2.97637e+02 2.11851e+01 1.95749e-04 DD step 151294999 load imb.: force 21.3% Step Time Lambda 151295000 3025900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83764e+03 1.16574e+04 3.13283e+01 6.67515e+01 -8.95143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31376e+04 -1.49490e+04 -1.23008e+05 3.03841e+04 -9.26237e+04 Temperature Pressure (bar) Constr. rmsd 2.97585e+02 -9.74951e+01 1.93930e-04 DD step 151299999 load imb.: force 18.2% Step Time Lambda 151300000 3026000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20691e+03 1.19078e+04 8.77995e+00 5.57659e+01 -8.99893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45970e+04 -1.50976e+04 -1.24505e+05 3.03510e+04 -9.41536e+04 Temperature Pressure (bar) Constr. rmsd 2.97261e+02 5.83932e+01 1.96128e-04 DD step 151304999 load imb.: force 19.9% Step Time Lambda 151305000 3026100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08963e+03 1.19792e+04 2.34592e+01 6.39768e+01 -8.98518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35495e+04 -1.51035e+04 -1.23348e+05 3.05024e+04 -9.28461e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 -6.46205e+01 2.00563e-04 DD step 151309999 load imb.: force 22.6% Step Time Lambda 151310000 3026200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00853e+03 1.18357e+04 2.14929e+01 5.73699e+01 -8.93357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33919e+04 -1.50371e+04 -1.22842e+05 3.04553e+04 -9.23863e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 -6.69525e+01 1.94534e-04 DD step 151314999 load imb.: force 24.2% Step Time Lambda 151315000 3026300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16626e+03 1.19366e+04 1.69640e+01 6.20538e+01 -8.97371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41977e+04 -1.52039e+04 -1.23957e+05 3.09677e+04 -9.29891e+04 Temperature Pressure (bar) Constr. rmsd 3.03301e+02 -4.35618e+01 1.88006e-04 DD step 151319999 load imb.: force 20.0% Step Time Lambda 151320000 3026400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04316e+03 1.21047e+04 1.73116e+01 5.61860e+01 -8.94698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42798e+04 -1.50072e+04 -1.23535e+05 3.04921e+04 -9.30432e+04 Temperature Pressure (bar) Constr. rmsd 2.98643e+02 3.64712e+01 1.99416e-04 DD step 151324999 load imb.: force 20.7% Step Time Lambda 151325000 3026500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96095e+03 1.21279e+04 1.63312e+01 4.73947e+01 -8.88049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.50955e+04 -1.23383e+05 3.04790e+04 -9.29043e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 5.76583e+01 1.93058e-04 DD step 151329999 load imb.: force 26.0% Step Time Lambda 151330000 3026600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96385e+03 1.17723e+04 1.60355e+01 5.78280e+01 -8.90206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39870e+04 -1.50162e+04 -1.23214e+05 3.02976e+04 -9.29162e+04 Temperature Pressure (bar) Constr. rmsd 2.96738e+02 9.65017e+01 1.92915e-04 DD step 151334999 load imb.: force 23.1% Step Time Lambda 151335000 3026700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20396e+03 1.18617e+04 1.39075e+01 4.92312e+01 -8.86892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45190e+04 -1.51115e+04 -1.23191e+05 3.11520e+04 -9.20390e+04 Temperature Pressure (bar) Constr. rmsd 3.05106e+02 6.97306e+01 2.08304e-04 DD step 151339999 load imb.: force 22.5% Step Time Lambda 151340000 3026800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98152e+03 1.17599e+04 2.04066e+01 7.31852e+01 -8.92894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36669e+04 -1.50232e+04 -1.23145e+05 3.04427e+04 -9.27020e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 2.73985e+01 2.03366e-04 DD step 151344999 load imb.: force 19.4% Step Time Lambda 151345000 3026900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94132e+03 1.17654e+04 1.30246e+01 6.02489e+01 -8.95656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31656e+04 -1.48949e+04 -1.22846e+05 3.04392e+04 -9.24069e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 1.09270e+00 1.95228e-04 DD step 151349999 load imb.: force 22.6% Step Time Lambda 151350000 3027000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03650e+03 1.20435e+04 1.10899e+01 5.76899e+01 -8.92991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41724e+04 -1.51300e+04 -1.23453e+05 3.05252e+04 -9.29276e+04 Temperature Pressure (bar) Constr. rmsd 2.98968e+02 3.03977e+01 1.97064e-04 DD step 151354999 load imb.: force 22.2% Step Time Lambda 151355000 3027100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92475e+03 1.19725e+04 1.03870e+01 7.93856e+01 -8.89603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43607e+04 -1.50372e+04 -1.23371e+05 3.07731e+04 -9.25981e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 5.80068e+01 1.91794e-04 DD step 151359999 load imb.: force 21.9% Step Time Lambda 151360000 3027200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99284e+03 1.20578e+04 1.79949e+01 5.45642e+01 -8.92661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40642e+04 -1.51488e+04 -1.23356e+05 3.04748e+04 -9.28811e+04 Temperature Pressure (bar) Constr. rmsd 2.98473e+02 8.16527e+01 1.88146e-04 DD step 151364999 load imb.: force 21.9% Step Time Lambda 151365000 3027300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02311e+03 1.20308e+04 9.22192e+00 7.37375e+01 -8.92296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40509e+04 -1.50848e+04 -1.23228e+05 3.03081e+04 -9.29204e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 -4.42342e+01 1.93041e-04 Writing checkpoint, step 151365795 at Mon Apr 6 19:46:50 2015 DD step 151369999 load imb.: force 21.1% Step Time Lambda 151370000 3027400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26009e+03 1.20287e+04 1.62048e+01 6.14911e+01 -8.93283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42665e+04 -1.52585e+04 -1.23487e+05 3.05746e+04 -9.29122e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 8.53689e+00 1.98596e-04 DD step 151374999 load imb.: force 22.2% Step Time Lambda 151375000 3027500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03869e+03 1.17973e+04 1.00288e+01 7.30192e+01 -8.87688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40939e+04 -1.50026e+04 -1.22946e+05 3.06958e+04 -9.22505e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 6.34516e+01 2.01902e-04 DD step 151379999 load imb.: force 21.7% Step Time Lambda 151380000 3027600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90404e+03 1.18962e+04 9.12319e+00 4.08752e+01 -8.97976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37036e+04 -1.49582e+04 -1.23609e+05 3.05038e+04 -9.31054e+04 Temperature Pressure (bar) Constr. rmsd 2.98758e+02 -3.04521e+01 1.94051e-04 DD step 151384999 load imb.: force 20.7% Step Time Lambda 151385000 3027700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00149e+03 1.17035e+04 2.33282e+01 6.18660e+01 -8.92213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33827e+04 -1.48902e+04 -1.22704e+05 3.06423e+04 -9.20617e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 -2.77787e+00 1.94650e-04 DD step 151389999 load imb.: force 21.7% Step Time Lambda 151390000 3027800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09021e+03 1.18706e+04 3.38569e+01 4.94691e+01 -8.97165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36241e+04 -1.48749e+04 -1.23171e+05 3.06115e+04 -9.25598e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 9.66541e-01 1.97524e-04 DD step 151394999 load imb.: force 22.0% Step Time Lambda 151395000 3027900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16562e+03 1.18420e+04 2.38514e+01 5.88052e+01 -8.93133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35348e+04 -1.50160e+04 -1.22774e+05 3.01061e+04 -9.26676e+04 Temperature Pressure (bar) Constr. rmsd 2.94863e+02 -1.08367e+01 1.88394e-04 DD step 151399999 load imb.: force 23.7% Step Time Lambda 151400000 3028000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15213e+03 1.18037e+04 1.30493e+01 6.30628e+01 -8.94179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40170e+04 -1.50781e+04 -1.23481e+05 3.07909e+04 -9.26902e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 2.63491e+01 1.97679e-04 DD step 151404999 load imb.: force 26.7% Step Time Lambda 151405000 3028100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00525e+03 1.18345e+04 1.61251e+01 7.09442e+01 -8.93613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48527e+04 -1.50556e+04 -1.24343e+05 3.06761e+04 -9.36666e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 7.14965e+01 1.94187e-04 DD step 151409999 load imb.: force 22.6% Step Time Lambda 151410000 3028200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18026e+03 1.19715e+04 8.00904e+00 4.24417e+01 -8.99164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37042e+04 -1.51734e+04 -1.23592e+05 3.09486e+04 -9.26432e+04 Temperature Pressure (bar) Constr. rmsd 3.03114e+02 -4.18256e+01 2.02568e-04 DD step 151414999 load imb.: force 21.3% Step Time Lambda 151415000 3028300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96408e+03 1.17241e+04 1.74246e+01 5.71507e+01 -8.98593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35297e+04 -1.49519e+04 -1.23578e+05 3.13081e+04 -9.22702e+04 Temperature Pressure (bar) Constr. rmsd 3.06635e+02 -7.37776e+01 2.12157e-04 DD step 151419999 load imb.: force 21.7% Step Time Lambda 151420000 3028400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13061e+03 1.19285e+04 2.65910e+01 5.67817e+01 -8.90254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43621e+04 -1.50677e+04 -1.23313e+05 3.04991e+04 -9.28137e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 -8.29123e+01 1.90647e-04 DD step 151424999 load imb.: force 22.6% Step Time Lambda 151425000 3028500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09686e+03 1.17982e+04 5.04428e+01 6.66029e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37473e+04 -1.50867e+04 -1.23146e+05 3.11085e+04 -9.20376e+04 Temperature Pressure (bar) Constr. rmsd 3.04680e+02 9.10840e+01 2.24384e-04 DD step 151429999 load imb.: force 22.8% Step Time Lambda 151430000 3028600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94890e+03 1.21330e+04 2.17935e+01 4.88221e+01 -8.96901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44956e+04 -1.51050e+04 -1.24138e+05 3.04387e+04 -9.36995e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 -2.53496e+01 2.04220e-04 DD step 151434999 load imb.: force 20.2% Step Time Lambda 151435000 3028700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22180e+03 1.17799e+04 2.44781e+01 6.57825e+01 -8.95768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33856e+04 -1.50119e+04 -1.22882e+05 3.04901e+04 -9.23923e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 4.75454e+01 1.87040e-04 DD step 151439999 load imb.: force 22.3% Step Time Lambda 151440000 3028800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95323e+03 1.18132e+04 2.47394e+01 9.97338e+01 -8.90333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43865e+04 -1.48979e+04 -1.23427e+05 3.01047e+04 -9.33221e+04 Temperature Pressure (bar) Constr. rmsd 2.94849e+02 1.04550e+02 1.95274e-04 DD step 151444999 load imb.: force 21.0% Step Time Lambda 151445000 3028900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00363e+03 1.19442e+04 1.42154e+01 5.67748e+01 -8.86272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43005e+04 -1.50328e+04 -1.22942e+05 3.09304e+04 -9.20113e+04 Temperature Pressure (bar) Constr. rmsd 3.02936e+02 -6.59461e+01 1.96077e-04 DD step 151449999 load imb.: force 20.1% Step Time Lambda 151450000 3029000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20135e+03 1.19057e+04 3.37532e+01 7.26269e+01 -8.91035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33396e+04 -1.49985e+04 -1.22228e+05 3.06713e+04 -9.15570e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -3.34307e+01 1.99403e-04 DD step 151454999 load imb.: force 21.6% Step Time Lambda 151455000 3029100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09864e+03 1.19430e+04 2.50818e+01 6.29880e+01 -8.94305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38030e+04 -1.49762e+04 -1.23080e+05 3.01718e+04 -9.29082e+04 Temperature Pressure (bar) Constr. rmsd 2.95506e+02 -8.40387e+01 1.84304e-04 DD step 151459999 load imb.: force 25.5% Step Time Lambda 151460000 3029200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94654e+03 1.20345e+04 2.47368e+01 7.46945e+01 -8.95768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35934e+04 -1.50785e+04 -1.23168e+05 3.08823e+04 -9.22859e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 4.54774e+01 1.94743e-04 DD step 151464999 load imb.: force 21.1% Step Time Lambda 151465000 3029300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90344e+03 1.20575e+04 2.01726e+01 8.05348e+01 -8.92953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.49286e+04 -1.23151e+05 3.05278e+04 -9.26231e+04 Temperature Pressure (bar) Constr. rmsd 2.98992e+02 -1.55731e+01 1.95868e-04 DD step 151469999 load imb.: force 23.0% Step Time Lambda 151470000 3029400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90856e+03 1.19143e+04 2.77192e+01 5.30049e+01 -8.88581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34499e+04 -1.49774e+04 -1.22382e+05 3.11394e+04 -9.12423e+04 Temperature Pressure (bar) Constr. rmsd 3.04983e+02 -8.20978e+01 2.00398e-04 DD step 151474999 load imb.: force 21.8% Step Time Lambda 151475000 3029500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86414e+03 1.18801e+04 1.22656e+01 5.67927e+01 -8.97075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41567e+04 -1.51273e+04 -1.24178e+05 3.08389e+04 -9.33393e+04 Temperature Pressure (bar) Constr. rmsd 3.02040e+02 -9.80547e+01 1.98152e-04 DD step 151479999 load imb.: force 21.5% Step Time Lambda 151480000 3029600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05042e+03 1.18804e+04 3.86917e+01 6.71521e+01 -8.89390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46576e+04 -1.50387e+04 -1.23599e+05 3.05660e+04 -9.30328e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 7.29678e+01 1.96541e-04 DD step 151484999 load imb.: force 19.6% Step Time Lambda 151485000 3029700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10941e+03 1.17135e+04 7.46142e+00 7.96397e+01 -8.90929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37514e+04 -1.49936e+04 -1.22928e+05 3.08042e+04 -9.21238e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 1.66574e+01 2.04328e-04 DD step 151489999 load imb.: force 23.6% Step Time Lambda 151490000 3029800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12894e+03 1.19239e+04 1.00478e+01 5.02762e+01 -8.93977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41494e+04 -1.50856e+04 -1.23520e+05 3.07484e+04 -9.27711e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 -9.57796e+01 1.88448e-04 DD step 151494999 load imb.: force 23.8% Step Time Lambda 151495000 3029900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95025e+03 1.19678e+04 1.79482e+01 5.80247e+01 -8.90264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42809e+04 -1.50204e+04 -1.23334e+05 3.02565e+04 -9.30771e+04 Temperature Pressure (bar) Constr. rmsd 2.96336e+02 7.11500e+00 1.89783e-04 DD step 151499999 load imb.: force 22.9% Step Time Lambda 151500000 3030000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03823e+03 1.19863e+04 1.14843e+01 8.40488e+01 -8.91929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31134e+04 -1.49016e+04 -1.22088e+05 3.08046e+04 -9.12833e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 -8.59708e+01 1.97619e-04 DD step 151504999 load imb.: force 22.3% Step Time Lambda 151505000 3030100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01030e+03 1.19821e+04 1.26033e+01 5.54966e+01 -8.92533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39484e+04 -1.50128e+04 -1.23154e+05 3.05000e+04 -9.26540e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 -2.48283e+01 1.89970e-04 DD step 151509999 load imb.: force 19.3% Step Time Lambda 151510000 3030200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18163e+03 1.17071e+04 2.82348e+01 5.08801e+01 -8.94059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35839e+04 -1.49825e+04 -1.23005e+05 3.08278e+04 -9.21767e+04 Temperature Pressure (bar) Constr. rmsd 3.01931e+02 7.49022e+01 2.02286e-04 DD step 151514999 load imb.: force 22.9% Step Time Lambda 151515000 3030300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19857e+03 1.20343e+04 2.12199e+01 7.00453e+01 -8.95221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40144e+04 -1.51499e+04 -1.23362e+05 3.07642e+04 -9.25980e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 2.12529e+01 1.97486e-04 DD step 151519999 load imb.: force 22.6% Step Time Lambda 151520000 3030400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01627e+03 1.20133e+04 2.69399e+01 6.37810e+01 -8.86408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37852e+04 -1.50072e+04 -1.22313e+05 3.10729e+04 -9.12399e+04 Temperature Pressure (bar) Constr. rmsd 3.04332e+02 -2.27552e+00 2.10505e-04 DD step 151524999 load imb.: force 22.6% Step Time Lambda 151525000 3030500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14201e+03 1.19466e+04 2.84997e+01 4.75474e+01 -8.90245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40852e+04 -1.51112e+04 -1.23056e+05 3.12863e+04 -9.17699e+04 Temperature Pressure (bar) Constr. rmsd 3.06421e+02 6.29222e+01 2.12038e-04 DD step 151529999 load imb.: force 19.3% Step Time Lambda 151530000 3030600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04651e+03 1.20397e+04 3.62060e+01 5.89887e+01 -8.92114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44204e+04 -1.51504e+04 -1.23601e+05 3.08080e+04 -9.27928e+04 Temperature Pressure (bar) Constr. rmsd 3.01737e+02 -2.90935e+01 2.09325e-04 DD step 151534999 load imb.: force 24.2% Step Time Lambda 151535000 3030700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94013e+03 1.19045e+04 1.50658e+01 7.16495e+01 -8.89659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44530e+04 -1.49185e+04 -1.23406e+05 3.06639e+04 -9.27421e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -3.47435e+01 1.96478e-04 DD step 151539999 load imb.: force 22.2% Step Time Lambda 151540000 3030800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05639e+03 1.18945e+04 2.26031e+01 4.59245e+01 -8.93962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37992e+04 -1.51331e+04 -1.23309e+05 3.10031e+04 -9.23060e+04 Temperature Pressure (bar) Constr. rmsd 3.03648e+02 -1.20171e+01 2.00949e-04 DD step 151544999 load imb.: force 22.0% Step Time Lambda 151545000 3030900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03086e+03 1.19919e+04 2.24673e+01 7.50552e+01 -8.95427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40737e+04 -1.52075e+04 -1.23704e+05 3.06832e+04 -9.30204e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 -4.54350e+01 2.03920e-04 DD step 151549999 load imb.: force 20.6% Step Time Lambda 151550000 3031000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11340e+03 1.18467e+04 2.53561e+01 5.53173e+01 -8.95038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39063e+04 -1.50068e+04 -1.23376e+05 3.05336e+04 -9.28425e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 5.31667e+00 2.01162e-04 DD step 151554999 load imb.: force 22.3% Step Time Lambda 151555000 3031100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10601e+03 1.21420e+04 2.90467e+01 4.51365e+01 -8.99747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41451e+04 -1.50560e+04 -1.23854e+05 3.07820e+04 -9.30717e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 4.41034e-01 2.06507e-04 DD step 151559999 load imb.: force 19.8% Step Time Lambda 151560000 3031200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28614e+03 1.17033e+04 2.36392e+01 6.29001e+01 -8.95116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31543e+04 -1.49855e+04 -1.22575e+05 3.01189e+04 -9.24565e+04 Temperature Pressure (bar) Constr. rmsd 2.94988e+02 -7.70533e+00 1.94915e-04 DD step 151564999 load imb.: force 21.9% Step Time Lambda 151565000 3031300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89665e+03 1.19236e+04 2.61380e+01 5.61444e+01 -8.94134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39632e+04 -1.49532e+04 -1.23427e+05 3.03761e+04 -9.30512e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 3.35141e+01 1.93774e-04 DD step 151569999 load imb.: force 22.2% Step Time Lambda 151570000 3031400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00477e+03 1.18917e+04 2.31270e+01 5.57697e+01 -8.96958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38499e+04 -1.50694e+04 -1.23640e+05 3.06966e+04 -9.29431e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 -1.71986e+01 2.01616e-04 DD step 151574999 load imb.: force 20.5% Step Time Lambda 151575000 3031500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04255e+03 1.18550e+04 1.86829e+01 4.12118e+01 -8.96622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36607e+04 -1.51087e+04 -1.23474e+05 3.09354e+04 -9.25386e+04 Temperature Pressure (bar) Constr. rmsd 3.02985e+02 3.06642e+01 1.93260e-04 DD step 151579999 load imb.: force 27.4% Step Time Lambda 151580000 3031600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04768e+03 1.19776e+04 2.67186e+01 5.60460e+01 -8.90801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39084e+04 -1.51326e+04 -1.23013e+05 3.06497e+04 -9.23635e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 -1.53084e+01 2.07927e-04 DD step 151584999 load imb.: force 19.6% Step Time Lambda 151585000 3031700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00017e+03 1.17812e+04 2.31226e+01 6.17472e+01 -8.86689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35907e+04 -1.49668e+04 -1.22360e+05 3.08173e+04 -9.15430e+04 Temperature Pressure (bar) Constr. rmsd 3.01828e+02 -6.02563e+01 2.04343e-04 DD step 151589999 load imb.: force 22.9% Step Time Lambda 151590000 3031800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02383e+03 1.20011e+04 1.92179e+01 6.21454e+01 -8.92645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43399e+04 -1.49780e+04 -1.23476e+05 3.06714e+04 -9.28048e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 -6.23832e+00 2.02377e-04 DD step 151594999 load imb.: force 24.1% Step Time Lambda 151595000 3031900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99308e+03 1.18820e+04 2.24314e+01 7.55959e+01 -8.91704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36428e+04 -1.50136e+04 -1.22854e+05 3.11075e+04 -9.17461e+04 Temperature Pressure (bar) Constr. rmsd 3.04671e+02 8.56516e+00 2.02490e-04 DD step 151599999 load imb.: force 23.8% Step Time Lambda 151600000 3032000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15959e+03 1.17749e+04 2.11742e+01 7.88183e+01 -8.89859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37314e+04 -1.49859e+04 -1.22669e+05 3.09151e+04 -9.17536e+04 Temperature Pressure (bar) Constr. rmsd 3.02785e+02 2.80474e+01 2.00816e-04 DD step 151604999 load imb.: force 21.9% Step Time Lambda 151605000 3032100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13167e+03 1.20940e+04 2.07730e+01 5.50645e+01 -8.96615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39053e+04 -1.52043e+04 -1.23470e+05 3.09350e+04 -9.25346e+04 Temperature Pressure (bar) Constr. rmsd 3.02981e+02 -6.50254e+01 2.06582e-04 DD step 151609999 load imb.: force 24.6% Step Time Lambda 151610000 3032200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92561e+03 1.18507e+04 2.05190e+01 7.85032e+01 -8.93258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42265e+04 -1.49197e+04 -1.23597e+05 3.03439e+04 -9.32528e+04 Temperature Pressure (bar) Constr. rmsd 2.97191e+02 5.83892e+01 1.97742e-04 DD step 151614999 load imb.: force 27.5% Step Time Lambda 151615000 3032300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02319e+03 1.18938e+04 1.22918e+01 7.74509e+01 -8.89415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40254e+04 -1.48854e+04 -1.22846e+05 3.07253e+04 -9.21203e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 5.76484e+01 1.88868e-04 DD step 151619999 load imb.: force 24.3% Step Time Lambda 151620000 3032400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00969e+03 1.21381e+04 1.16916e+01 7.35792e+01 -8.93153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40674e+04 -1.50730e+04 -1.23223e+05 3.08772e+04 -9.23455e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 -6.07125e+01 2.00760e-04 DD step 151624999 load imb.: force 23.6% Step Time Lambda 151625000 3032500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84374e+03 1.18708e+04 6.39799e+00 7.02451e+01 -8.94077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34078e+04 -1.48228e+04 -1.22847e+05 3.04046e+04 -9.24425e+04 Temperature Pressure (bar) Constr. rmsd 2.97786e+02 -1.57930e+01 2.06921e-04 DD step 151629999 load imb.: force 22.6% Step Time Lambda 151630000 3032600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10239e+03 1.19011e+04 2.70077e+01 5.24677e+01 -8.96598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45209e+04 -1.51110e+04 -1.24209e+05 3.08546e+04 -9.33540e+04 Temperature Pressure (bar) Constr. rmsd 3.02194e+02 1.64289e+01 1.89943e-04 DD step 151634999 load imb.: force 21.0% Step Time Lambda 151635000 3032700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11801e+03 1.20607e+04 1.32399e+01 8.42864e+01 -8.90143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39047e+04 -1.48987e+04 -1.22541e+05 3.07605e+04 -9.17809e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 4.83166e+00 1.92852e-04 DD step 151639999 load imb.: force 18.1% Step Time Lambda 151640000 3032800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02435e+03 1.18839e+04 2.38082e+01 5.73443e+01 -8.89083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37467e+04 -1.50037e+04 -1.22669e+05 3.08231e+04 -9.18461e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 1.00129e+02 1.96035e-04 DD step 151644999 load imb.: force 20.9% Step Time Lambda 151645000 3032900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25346e+03 1.18049e+04 1.94725e+01 4.25382e+01 -8.94225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43302e+04 -1.51484e+04 -1.23781e+05 3.06815e+04 -9.30994e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 -5.54514e+01 1.95878e-04 DD step 151649999 load imb.: force 23.2% Step Time Lambda 151650000 3033000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96108e+03 1.20308e+04 1.06766e+01 6.45207e+01 -8.92668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42737e+04 -1.51608e+04 -1.23634e+05 3.00945e+04 -9.35398e+04 Temperature Pressure (bar) Constr. rmsd 2.94749e+02 2.06701e+01 1.96769e-04 DD step 151654999 load imb.: force 22.5% Step Time Lambda 151655000 3033100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92254e+03 1.18740e+04 1.51297e+01 7.22446e+01 -8.93345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35366e+04 -1.49556e+04 -1.22943e+05 3.05852e+04 -9.23576e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 -6.90506e+01 1.91815e-04 DD step 151659999 load imb.: force 20.3% Step Time Lambda 151660000 3033200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17991e+03 1.19121e+04 9.80888e+00 4.78132e+01 -8.92688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37376e+04 -1.51592e+04 -1.23016e+05 3.04076e+04 -9.26084e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 -5.87710e+01 1.93132e-04 DD step 151664999 load imb.: force 20.2% Step Time Lambda 151665000 3033300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17852e+03 1.18058e+04 1.57283e+01 4.00450e+01 -8.93432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37554e+04 -1.51004e+04 -1.23159e+05 3.06620e+04 -9.24968e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 -5.58540e+01 1.92228e-04 DD step 151669999 load imb.: force 23.3% Step Time Lambda 151670000 3033400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11555e+03 1.19599e+04 2.28402e+01 4.76447e+01 -8.95435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35763e+04 -1.50911e+04 -1.23065e+05 3.16397e+04 -9.14253e+04 Temperature Pressure (bar) Constr. rmsd 3.09883e+02 -8.19868e+01 2.29155e-04 DD step 151674999 load imb.: force 19.6% Step Time Lambda 151675000 3033500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14691e+03 1.17718e+04 1.16945e+01 6.42711e+01 -8.92502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35942e+04 -1.50269e+04 -1.22877e+05 3.07672e+04 -9.21095e+04 Temperature Pressure (bar) Constr. rmsd 3.01337e+02 1.04780e+01 2.01195e-04 DD step 151679999 load imb.: force 21.8% Step Time Lambda 151680000 3033600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15862e+03 1.19187e+04 6.87387e+00 5.23677e+01 -8.89600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38688e+04 -1.49961e+04 -1.22688e+05 3.04562e+04 -9.22322e+04 Temperature Pressure (bar) Constr. rmsd 2.98291e+02 9.23632e+01 1.99169e-04 DD step 151684999 load imb.: force 23.2% Step Time Lambda 151685000 3033700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06823e+03 1.16593e+04 1.71914e+01 6.09376e+01 -8.94198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40245e+04 -1.50519e+04 -1.23690e+05 3.05729e+04 -9.31176e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 -5.89065e+01 1.91536e-04 DD step 151689999 load imb.: force 21.9% Step Time Lambda 151690000 3033800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98650e+03 1.18412e+04 9.58457e+00 6.94213e+01 -8.91188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44063e+04 -1.48130e+04 -1.23431e+05 3.05500e+04 -9.28814e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 8.13717e+01 1.97240e-04 DD step 151694999 load imb.: force 19.8% Step Time Lambda 151695000 3033900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02969e+03 1.18528e+04 1.68204e+01 5.26524e+01 -8.94951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35344e+04 -1.48402e+04 -1.22918e+05 3.03805e+04 -9.25372e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 -2.50310e+01 2.05558e-04 DD step 151699999 load imb.: force 21.7% Step Time Lambda 151700000 3034000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04578e+03 1.20243e+04 2.49786e+01 6.24376e+01 -8.93963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34719e+04 -1.49823e+04 -1.22693e+05 3.02814e+04 -9.24115e+04 Temperature Pressure (bar) Constr. rmsd 2.96579e+02 -2.79897e+01 1.98157e-04 DD step 151704999 load imb.: force 24.1% Step Time Lambda 151705000 3034100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99723e+03 1.17128e+04 1.05953e+01 5.12408e+01 -8.93939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34624e+04 -1.49048e+04 -1.22989e+05 3.05752e+04 -9.24140e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 1.33733e+01 1.96979e-04 DD step 151709999 load imb.: force 23.4% Step Time Lambda 151710000 3034200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89031e+03 1.17745e+04 2.97928e+01 8.64121e+01 -8.91990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.50006e+04 -1.23873e+05 3.05106e+04 -9.33627e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 -5.39636e+01 2.00450e-04 DD step 151714999 load imb.: force 20.6% Step Time Lambda 151715000 3034300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14575e+03 1.18828e+04 1.73661e+01 4.64452e+01 -8.93872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34292e+04 -1.50370e+04 -1.22761e+05 3.04715e+04 -9.22896e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 -4.16731e+01 1.93475e-04 DD step 151719999 load imb.: force 24.2% Step Time Lambda 151720000 3034400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96998e+03 1.18623e+04 1.27775e+01 6.10621e+01 -8.88854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35557e+04 -1.49226e+04 -1.22458e+05 3.04354e+04 -9.20223e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -6.30980e+00 1.98284e-04 DD step 151724999 load imb.: force 23.4% Step Time Lambda 151725000 3034500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02689e+03 1.19095e+04 1.56943e+01 4.99313e+01 -8.93893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41743e+04 -1.49686e+04 -1.23530e+05 3.06888e+04 -9.28415e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 9.46150e+01 1.97303e-04 DD step 151729999 load imb.: force 21.4% Step Time Lambda 151730000 3034600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95686e+03 1.18373e+04 1.79600e+01 4.37571e+01 -8.90008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39595e+04 -1.50043e+04 -1.23109e+05 3.02763e+04 -9.28323e+04 Temperature Pressure (bar) Constr. rmsd 2.96529e+02 -1.90999e+01 1.97284e-04 DD step 151734999 load imb.: force 20.8% Step Time Lambda 151735000 3034700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09608e+03 1.20125e+04 1.96555e+01 5.27372e+01 -8.95372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40911e+04 -1.51193e+04 -1.23567e+05 3.10770e+04 -9.24895e+04 Temperature Pressure (bar) Constr. rmsd 3.04372e+02 -1.62635e+01 2.00861e-04 DD step 151739999 load imb.: force 22.2% Step Time Lambda 151740000 3034800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16659e+03 1.18713e+04 2.00153e+01 6.36790e+01 -8.94271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38886e+04 -1.50735e+04 -1.23268e+05 3.04189e+04 -9.28487e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 7.33446e+01 1.89016e-04 DD step 151744999 load imb.: force 19.7% Step Time Lambda 151745000 3034900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20276e+03 1.18750e+04 1.16557e+01 6.43823e+01 -8.95904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42965e+04 -1.49757e+04 -1.23709e+05 3.04961e+04 -9.32127e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 1.16020e+02 2.03248e-04 DD step 151749999 load imb.: force 21.3% Step Time Lambda 151750000 3035000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19677e+03 1.19218e+04 8.13117e+00 5.66722e+01 -8.95618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42216e+04 -1.50463e+04 -1.23646e+05 3.06352e+04 -9.30110e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 -5.70267e+01 1.93417e-04 DD step 151754999 load imb.: force 21.2% Step Time Lambda 151755000 3035100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95638e+03 1.20744e+04 1.86439e+01 6.92015e+01 -8.93605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39378e+04 -1.51466e+04 -1.23326e+05 3.04254e+04 -9.29009e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 -4.09427e+01 2.04053e-04 DD step 151759999 load imb.: force 20.5% Step Time Lambda 151760000 3035200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08693e+03 1.17240e+04 1.27657e+01 7.17042e+01 -8.90312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39752e+04 -1.51389e+04 -1.23250e+05 3.02396e+04 -9.30103e+04 Temperature Pressure (bar) Constr. rmsd 2.96170e+02 -6.30510e+00 1.75433e-04 DD step 151764999 load imb.: force 24.8% Step Time Lambda 151765000 3035300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03091e+03 1.20735e+04 1.50084e+01 4.72007e+01 -8.93528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38359e+04 -1.52910e+04 -1.23313e+05 3.02410e+04 -9.30721e+04 Temperature Pressure (bar) Constr. rmsd 2.96184e+02 -1.60130e+02 1.93473e-04 DD step 151769999 load imb.: force 19.7% Step Time Lambda 151770000 3035400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99868e+03 1.18888e+04 8.29566e+00 6.02857e+01 -8.90100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42610e+04 -1.48921e+04 -1.23207e+05 3.05439e+04 -9.26632e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 2.99359e+01 1.95183e-04 DD step 151774999 load imb.: force 19.8% Step Time Lambda 151775000 3035500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94940e+03 1.17792e+04 1.36431e+01 4.51498e+01 -8.88769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35751e+04 -1.49782e+04 -1.22643e+05 3.09616e+04 -9.16813e+04 Temperature Pressure (bar) Constr. rmsd 3.03241e+02 -1.86039e+01 2.04120e-04 DD step 151779999 load imb.: force 24.6% Step Time Lambda 151780000 3035600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07033e+03 1.18667e+04 8.21241e+00 4.53922e+01 -8.94299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38554e+04 -1.49245e+04 -1.23219e+05 3.04145e+04 -9.28045e+04 Temperature Pressure (bar) Constr. rmsd 2.97883e+02 2.73616e+01 2.10951e-04 DD step 151784999 load imb.: force 20.4% Step Time Lambda 151785000 3035700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04119e+03 1.22114e+04 1.09439e+01 5.34627e+01 -8.89173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46828e+04 -1.51983e+04 -1.23481e+05 3.07330e+04 -9.27485e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 5.63608e-01 2.10308e-04 DD step 151789999 load imb.: force 24.1% Step Time Lambda 151790000 3035800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17912e+03 1.18998e+04 2.10125e+01 5.06201e+01 -8.94209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38307e+04 -1.51045e+04 -1.23205e+05 3.08214e+04 -9.23841e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 7.30679e+01 2.08321e-04 DD step 151794999 load imb.: force 22.0% Step Time Lambda 151795000 3035900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06545e+03 1.18189e+04 2.65779e+01 6.82239e+01 -8.94304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36474e+04 -1.50014e+04 -1.23100e+05 3.01453e+04 -9.29548e+04 Temperature Pressure (bar) Constr. rmsd 2.95246e+02 -5.46339e+01 1.88954e-04 DD step 151799999 load imb.: force 23.3% Step Time Lambda 151800000 3036000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04223e+03 1.18819e+04 1.17626e+01 7.09870e+01 -8.91052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38641e+04 -1.50149e+04 -1.22977e+05 3.06454e+04 -9.23318e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -9.31477e+00 1.96851e-04 DD step 151804999 load imb.: force 20.6% Step Time Lambda 151805000 3036100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93309e+03 1.20703e+04 1.37696e+01 5.13062e+01 -8.98358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46071e+04 -1.50883e+04 -1.24463e+05 3.02169e+04 -9.42459e+04 Temperature Pressure (bar) Constr. rmsd 2.95948e+02 -3.45616e+01 1.98362e-04 DD step 151809999 load imb.: force 22.8% Step Time Lambda 151810000 3036200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91478e+03 1.20588e+04 1.03059e+01 4.49714e+01 -8.88972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38602e+04 -1.51332e+04 -1.22862e+05 3.04788e+04 -9.23830e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 -1.17229e+01 1.94627e-04 DD step 151814999 load imb.: force 23.0% Step Time Lambda 151815000 3036300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14420e+03 1.19148e+04 1.65796e+01 5.57082e+01 -8.92746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37442e+04 -1.49613e+04 -1.22849e+05 3.08206e+04 -9.20281e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 6.74720e+01 1.89597e-04 DD step 151819999 load imb.: force 21.4% Step Time Lambda 151820000 3036400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05811e+03 1.17498e+04 6.04429e+00 6.59761e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36669e+04 -1.48395e+04 -1.22960e+05 3.09070e+04 -9.20530e+04 Temperature Pressure (bar) Constr. rmsd 3.02707e+02 8.40474e+01 2.04080e-04 Writing checkpoint, step 151824845 at Mon Apr 6 20:01:50 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Mon Apr 6 23:19:13 2015 Host: nid00647 pid: 10952 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 1778 1779 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 1772 1778 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.58 nm Y 3.16 nm Z 3.12 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.578 nm atoms separated by up to 5 constraints (-rcon) 1.578 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.76 Y 0.38 Z 0.38 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 151824845: 136 153 157 138 137 157 152 126 138 156 156 139 136 152 151 136 135 146 159 138 129 161 158 138 138 152 149 134 130 157 155 133 Grid: 4 x 5 x 5 cells Initial temperature: 301.134 K Started mdrun on node 0 Mon Apr 6 23:19:14 2015 Step Time Lambda 151824845 3036496.90000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18143e+03 1.18823e+04 2.03635e+01 5.29119e+01 -8.89316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40471e+04 -1.50101e+04 -1.22852e+05 3.07442e+04 -9.21075e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 6.18152e+01 0.00000e+00 DD step 151824849 load imb.: force 22.7% DD step 151824999 load imb.: force 23.1% Step Time Lambda 151825000 3036500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01693e+03 1.20016e+04 2.46739e+01 4.47575e+01 -8.91772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36758e+04 -1.50239e+04 -1.22789e+05 3.05913e+04 -9.21977e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 3.73868e+01 2.09802e-04 DD step 151829999 load imb.: force 20.2% Step Time Lambda 151830000 3036600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97951e+03 1.18004e+04 1.71416e+01 4.97084e+01 -8.92091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40729e+04 -1.48803e+04 -1.23315e+05 3.09354e+04 -9.23801e+04 Temperature Pressure (bar) Constr. rmsd 3.02985e+02 3.56000e+01 1.97536e-04 DD step 151834999 load imb.: force 21.0% Step Time Lambda 151835000 3036700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10369e+03 1.19517e+04 1.89051e+01 8.27616e+01 -8.96745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40651e+04 -1.49894e+04 -1.23572e+05 3.07040e+04 -9.28679e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 5.47139e+00 2.01752e-04 DD step 151839999 load imb.: force 21.7% Step Time Lambda 151840000 3036800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01547e+03 1.16806e+04 1.17914e+01 5.64411e+01 -8.89542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39141e+04 -1.48099e+04 -1.22914e+05 3.05347e+04 -9.23792e+04 Temperature Pressure (bar) Constr. rmsd 2.99060e+02 9.73386e+01 1.92178e-04 DD step 151844999 load imb.: force 24.0% Step Time Lambda 151845000 3036900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16465e+03 1.18900e+04 1.64845e+01 6.16128e+01 -8.91853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42251e+04 -1.51344e+04 -1.23412e+05 3.12383e+04 -9.21737e+04 Temperature Pressure (bar) Constr. rmsd 3.05952e+02 1.16178e+02 2.07202e-04 DD step 151849999 load imb.: force 18.9% Step Time Lambda 151850000 3037000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98476e+03 1.20365e+04 1.48032e+01 6.73057e+01 -8.97731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36549e+04 -1.50335e+04 -1.23358e+05 3.02336e+04 -9.31246e+04 Temperature Pressure (bar) Constr. rmsd 2.96111e+02 -1.38830e+02 1.86082e-04 DD step 151854999 load imb.: force 21.2% Step Time Lambda 151855000 3037100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92815e+03 1.19600e+04 1.04625e+01 3.71156e+01 -8.95386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42727e+04 -1.49808e+04 -1.23856e+05 3.11561e+04 -9.27002e+04 Temperature Pressure (bar) Constr. rmsd 3.05147e+02 -2.60105e+01 1.99566e-04 DD step 151859999 load imb.: force 24.5% Step Time Lambda 151860000 3037200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02050e+03 1.19549e+04 1.37438e+01 5.92591e+01 -8.92768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39799e+04 -1.50041e+04 -1.23212e+05 3.05125e+04 -9.26998e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 1.66117e+01 1.98184e-04 DD step 151864999 load imb.: force 25.0% Step Time Lambda 151865000 3037300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02811e+03 1.18259e+04 1.40258e+01 8.39747e+01 -8.98169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34815e+04 -1.49748e+04 -1.23321e+05 3.04895e+04 -9.28317e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 8.76535e+01 2.10953e-04 DD step 151869999 load imb.: force 22.5% Step Time Lambda 151870000 3037400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32283e+03 1.18272e+04 1.00127e+01 5.49731e+01 -8.94909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37339e+04 -1.50181e+04 -1.23028e+05 3.03663e+04 -9.26616e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 -3.07638e+01 1.95806e-04 DD step 151874999 load imb.: force 21.7% Step Time Lambda 151875000 3037500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03453e+03 1.17661e+04 1.36086e+01 5.26060e+01 -9.00698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37525e+04 -1.49287e+04 -1.23884e+05 3.04697e+04 -9.34145e+04 Temperature Pressure (bar) Constr. rmsd 2.98424e+02 -6.97647e+01 1.93233e-04 DD step 151879999 load imb.: force 25.5% Step Time Lambda 151880000 3037600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07305e+03 1.18515e+04 1.78788e+01 4.61150e+01 -8.93546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37329e+04 -1.51311e+04 -1.23230e+05 3.09204e+04 -9.23096e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 -4.94315e+01 1.98163e-04 DD step 151884999 load imb.: force 28.6% Step Time Lambda 151885000 3037700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10793e+03 1.19302e+04 1.21408e+01 4.60902e+01 -8.94461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43075e+04 -1.51740e+04 -1.23831e+05 3.02998e+04 -9.35316e+04 Temperature Pressure (bar) Constr. rmsd 2.96759e+02 -6.97829e+01 1.96973e-04 DD step 151889999 load imb.: force 19.9% Step Time Lambda 151890000 3037800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39022e+03 1.17267e+04 8.62779e+00 6.30842e+01 -8.95701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42112e+04 -1.50862e+04 -1.23679e+05 3.04849e+04 -9.31939e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 1.01833e+02 2.04330e-04 DD step 151894999 load imb.: force 22.3% Step Time Lambda 151895000 3037900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09705e+03 1.19745e+04 1.26702e+01 5.58806e+01 -8.89985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47855e+04 -1.52036e+04 -1.23848e+05 3.13041e+04 -9.25434e+04 Temperature Pressure (bar) Constr. rmsd 3.06596e+02 -7.34534e+01 1.99334e-04 DD step 151899999 load imb.: force 19.6% Step Time Lambda 151900000 3038000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10150e+03 1.18305e+04 1.24147e+01 6.72717e+01 -8.99399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34487e+04 -1.49730e+04 -1.23350e+05 3.09215e+04 -9.24284e+04 Temperature Pressure (bar) Constr. rmsd 3.02849e+02 -2.00468e+01 1.95417e-04 DD step 151904999 load imb.: force 20.5% Step Time Lambda 151905000 3038100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02259e+03 1.19120e+04 1.79220e+01 8.40999e+01 -8.89752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36756e+04 -1.50242e+04 -1.22638e+05 3.02470e+04 -9.23913e+04 Temperature Pressure (bar) Constr. rmsd 2.96243e+02 -5.15927e+01 2.01461e-04 DD step 151909999 load imb.: force 26.4% Step Time Lambda 151910000 3038200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18239e+03 1.19016e+04 1.67458e+01 4.63273e+01 -8.95292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41668e+04 -1.50583e+04 -1.23607e+05 3.07745e+04 -9.28328e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 5.45046e+01 1.93746e-04 DD step 151914999 load imb.: force 24.9% Step Time Lambda 151915000 3038300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99138e+03 1.17226e+04 7.24908e+00 5.26728e+01 -8.87449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42825e+04 -1.50656e+04 -1.23319e+05 3.05423e+04 -9.27766e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -2.37272e+01 1.98009e-04 DD step 151919999 load imb.: force 24.1% Step Time Lambda 151920000 3038400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15987e+03 1.18121e+04 1.62575e+01 6.81923e+01 -8.98655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43944e+04 -1.52586e+04 -1.24462e+05 3.09299e+04 -9.35321e+04 Temperature Pressure (bar) Constr. rmsd 3.02931e+02 2.50447e+01 2.07114e-04 DD step 151924999 load imb.: force 23.4% Step Time Lambda 151925000 3038500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99488e+03 1.19360e+04 2.48502e+01 5.48107e+01 -8.85446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45612e+04 -1.50156e+04 -1.23111e+05 3.07382e+04 -9.23726e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -6.11048e+01 2.07704e-04 DD step 151929999 load imb.: force 21.4% Step Time Lambda 151930000 3038600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07932e+03 1.19017e+04 1.34266e+01 8.62182e+01 -8.99288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38909e+04 -1.50480e+04 -1.23787e+05 3.10070e+04 -9.27802e+04 Temperature Pressure (bar) Constr. rmsd 3.03685e+02 -3.39882e+01 2.12341e-04 DD step 151934999 load imb.: force 20.3% Step Time Lambda 151935000 3038700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09006e+03 1.18349e+04 2.10901e+01 5.26005e+01 -8.94170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36642e+04 -1.48806e+04 -1.22963e+05 3.05774e+04 -9.23858e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 -8.38890e+01 1.84639e-04 DD step 151939999 load imb.: force 20.1% Step Time Lambda 151940000 3038800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89267e+03 1.18184e+04 2.70538e+01 6.09721e+01 -8.96815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42741e+04 -1.49110e+04 -1.24067e+05 3.09437e+04 -9.31237e+04 Temperature Pressure (bar) Constr. rmsd 3.03066e+02 5.52823e+01 1.87922e-04 DD step 151944999 load imb.: force 26.6% Step Time Lambda 151945000 3038900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18766e+03 1.18837e+04 1.11663e+01 5.73564e+01 -8.90805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38046e+04 -1.50586e+04 -1.22804e+05 3.06527e+04 -9.21510e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -2.77208e+01 1.95076e-04 DD step 151949999 load imb.: force 23.6% Step Time Lambda 151950000 3039000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00668e+03 1.18696e+04 2.80068e+01 6.04315e+01 -8.90082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40756e+04 -1.50011e+04 -1.23120e+05 3.09240e+04 -9.21961e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 7.95366e+01 1.87692e-04 DD step 151954999 load imb.: force 23.5% Step Time Lambda 151955000 3039100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96020e+03 1.19790e+04 2.06653e+01 6.28884e+01 -8.87554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37837e+04 -1.49573e+04 -1.22474e+05 3.08032e+04 -9.16704e+04 Temperature Pressure (bar) Constr. rmsd 3.01690e+02 -2.02708e+01 1.98968e-04 DD step 151959999 load imb.: force 21.2% Step Time Lambda 151960000 3039200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04301e+03 1.16859e+04 2.53405e+01 4.26329e+01 -8.92377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40186e+04 -1.49246e+04 -1.23384e+05 3.08926e+04 -9.24915e+04 Temperature Pressure (bar) Constr. rmsd 3.02565e+02 1.11373e+02 2.01087e-04 DD step 151964999 load imb.: force 21.3% Step Time Lambda 151965000 3039300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15831e+03 1.17713e+04 9.62404e+00 5.03032e+01 -8.89735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36593e+04 -1.50657e+04 -1.22709e+05 3.07898e+04 -9.19191e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 5.69560e+01 1.97376e-04 DD step 151969999 load imb.: force 26.9% Step Time Lambda 151970000 3039400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09265e+03 1.19147e+04 4.10832e+01 3.63156e+01 -8.94966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42276e+04 -1.51306e+04 -1.23770e+05 3.07536e+04 -9.30164e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 7.47262e+01 1.89095e-04 DD step 151974999 load imb.: force 22.3% Step Time Lambda 151975000 3039500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20166e+03 1.19948e+04 1.21528e+01 5.77945e+01 -8.97918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43348e+04 -1.51202e+04 -1.23980e+05 3.10517e+04 -9.29287e+04 Temperature Pressure (bar) Constr. rmsd 3.04124e+02 -5.81348e+01 1.97056e-04 DD step 151979999 load imb.: force 22.1% Step Time Lambda 151980000 3039600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91324e+03 1.17637e+04 2.45159e+01 7.30996e+01 -8.90051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35094e+04 -1.48926e+04 -1.22632e+05 3.08106e+04 -9.18219e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 -1.13240e+02 2.04660e-04 DD step 151984999 load imb.: force 21.3% Step Time Lambda 151985000 3039700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18622e+03 1.18495e+04 1.96956e+01 4.00954e+01 -8.94321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33288e+04 -1.50024e+04 -1.22668e+05 3.05036e+04 -9.21641e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 2.48115e+01 1.88904e-04 DD step 151989999 load imb.: force 25.4% Step Time Lambda 151990000 3039800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25644e+03 1.18886e+04 2.29721e+01 5.93068e+01 -8.97948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38685e+04 -1.50053e+04 -1.23441e+05 3.12742e+04 -9.21672e+04 Temperature Pressure (bar) Constr. rmsd 3.06303e+02 -6.76928e+00 2.01051e-04 DD step 151994999 load imb.: force 23.2% Step Time Lambda 151995000 3039900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17761e+03 1.19316e+04 1.31661e+01 4.40093e+01 -8.94711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45027e+04 -1.51890e+04 -1.23996e+05 3.07172e+04 -9.32791e+04 Temperature Pressure (bar) Constr. rmsd 3.00847e+02 3.80947e+01 1.95686e-04 DD step 151999999 load imb.: force 23.1% Step Time Lambda 152000000 3040000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95707e+03 1.18654e+04 1.16707e+01 5.37826e+01 -8.92575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38930e+04 -1.51156e+04 -1.23378e+05 3.06330e+04 -9.27452e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 -7.87527e+00 1.94326e-04 DD step 152004999 load imb.: force 24.6% Step Time Lambda 152005000 3040100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24048e+03 1.18240e+04 2.14121e+01 7.49289e+01 -8.97624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30567e+04 -1.50454e+04 -1.22704e+05 3.08686e+04 -9.18351e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -4.29939e+01 1.85407e-04 DD step 152009999 load imb.: force 22.8% Step Time Lambda 152010000 3040200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94661e+03 1.19248e+04 1.84871e+01 6.52445e+01 -8.87150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42620e+04 -1.50078e+04 -1.23030e+05 3.08662e+04 -9.21635e+04 Temperature Pressure (bar) Constr. rmsd 3.02307e+02 -6.38677e+01 1.99328e-04 DD step 152014999 load imb.: force 20.0% Step Time Lambda 152015000 3040300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03041e+03 1.19244e+04 3.66157e+01 5.95764e+01 -8.95309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42184e+04 -1.50316e+04 -1.23730e+05 3.02958e+04 -9.34341e+04 Temperature Pressure (bar) Constr. rmsd 2.96720e+02 5.28732e+01 1.91894e-04 DD step 152019999 load imb.: force 20.8% Step Time Lambda 152020000 3040400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07724e+03 1.20664e+04 1.42274e+01 6.42724e+01 -8.92961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43239e+04 -1.52540e+04 -1.23652e+05 3.07775e+04 -9.28742e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 2.66136e-01 2.07498e-04 DD step 152024999 load imb.: force 22.4% Step Time Lambda 152025000 3040500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02469e+03 1.19583e+04 2.26279e+01 5.82063e+01 -8.92083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41748e+04 -1.50900e+04 -1.23409e+05 3.11321e+04 -9.22771e+04 Temperature Pressure (bar) Constr. rmsd 3.04911e+02 -2.90440e+01 2.07911e-04 DD step 152029999 load imb.: force 23.4% Step Time Lambda 152030000 3040600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01325e+03 1.17619e+04 2.17979e+01 6.00241e+01 -8.91730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39419e+04 -1.50069e+04 -1.23265e+05 3.05920e+04 -9.26729e+04 Temperature Pressure (bar) Constr. rmsd 2.99621e+02 1.21073e+01 1.93919e-04 DD step 152034999 load imb.: force 21.6% Step Time Lambda 152035000 3040700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93724e+03 1.16100e+04 1.36187e+01 5.82249e+01 -8.89777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34119e+04 -1.48943e+04 -1.22665e+05 3.07407e+04 -9.19240e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 5.47595e+01 1.94750e-04 DD step 152039999 load imb.: force 27.6% Step Time Lambda 152040000 3040800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17183e+03 1.19814e+04 2.17989e+01 5.38655e+01 -8.91242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39483e+04 -1.51427e+04 -1.22986e+05 3.09194e+04 -9.20669e+04 Temperature Pressure (bar) Constr. rmsd 3.02828e+02 1.09064e+02 2.02410e-04 DD step 152044999 load imb.: force 19.0% Step Time Lambda 152045000 3040900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02168e+03 1.17447e+04 4.62076e+01 8.01405e+01 -8.95719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41118e+04 -1.49966e+04 -1.23788e+05 3.05647e+04 -9.32228e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 5.54911e+01 2.09054e-04 DD step 152049999 load imb.: force 24.8% Step Time Lambda 152050000 3041000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97818e+03 1.19141e+04 1.15795e+01 6.89144e+01 -8.92689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.49304e+04 -1.23695e+05 3.07720e+04 -9.29232e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 6.81562e+01 1.96475e-04 DD step 152054999 load imb.: force 21.7% Step Time Lambda 152055000 3041100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23741e+03 1.17920e+04 1.79115e+01 5.05148e+01 -8.91869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44056e+04 -1.51594e+04 -1.23654e+05 3.12101e+04 -9.24440e+04 Temperature Pressure (bar) Constr. rmsd 3.05676e+02 7.04447e+01 2.03555e-04 DD step 152059999 load imb.: force 20.8% Step Time Lambda 152060000 3041200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26785e+03 1.18172e+04 1.14070e+01 7.42331e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43679e+04 -1.49342e+04 -1.23343e+05 3.02392e+04 -9.31043e+04 Temperature Pressure (bar) Constr. rmsd 2.96166e+02 1.86017e+01 1.90429e-04 DD step 152064999 load imb.: force 19.2% Step Time Lambda 152065000 3041300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95855e+03 1.21848e+04 1.06449e+01 4.57648e+01 -8.91653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40782e+04 -1.51094e+04 -1.23153e+05 3.05591e+04 -9.25941e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 5.44923e+01 1.88191e-04 DD step 152069999 load imb.: force 23.0% Step Time Lambda 152070000 3041400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96070e+03 1.19912e+04 1.36912e+01 5.67715e+01 -8.95366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44771e+04 -1.50009e+04 -1.23992e+05 3.06037e+04 -9.33886e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 3.75016e+01 2.01845e-04 DD step 152074999 load imb.: force 22.6% Step Time Lambda 152075000 3041500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07191e+03 1.18091e+04 2.25270e+01 5.57497e+01 -8.88036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37829e+04 -1.48220e+04 -1.22449e+05 3.07913e+04 -9.16580e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 7.87519e+01 2.07355e-04 DD step 152079999 load imb.: force 22.3% Step Time Lambda 152080000 3041600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12290e+03 1.20710e+04 1.78197e+01 7.23306e+01 -8.98565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43798e+04 -1.52155e+04 -1.24168e+05 3.06084e+04 -9.35594e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 1.49383e+02 2.07537e-04 DD step 152084999 load imb.: force 24.0% Step Time Lambda 152085000 3041700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11514e+03 1.20026e+04 7.98143e+00 5.69580e+01 -8.89034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42306e+04 -1.51225e+04 -1.23074e+05 3.10428e+04 -9.20310e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 1.79835e+01 1.94803e-04 DD step 152089999 load imb.: force 24.0% Step Time Lambda 152090000 3041800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17168e+03 1.19284e+04 2.08927e+01 7.21959e+01 -8.95612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39841e+04 -1.50279e+04 -1.23380e+05 3.06794e+04 -9.27005e+04 Temperature Pressure (bar) Constr. rmsd 3.00478e+02 1.02323e+00 1.96334e-04 DD step 152094999 load imb.: force 24.8% Step Time Lambda 152095000 3041900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10637e+03 1.20229e+04 2.93140e+01 6.64860e+01 -8.88687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42389e+04 -1.49197e+04 -1.22802e+05 3.09095e+04 -9.18927e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 1.14368e+02 2.05926e-04 DD step 152099999 load imb.: force 23.0% Step Time Lambda 152100000 3042000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98292e+03 1.19657e+04 1.76227e+01 4.12304e+01 -8.98085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41988e+04 -1.49135e+04 -1.23913e+05 3.06311e+04 -9.32822e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 -9.32966e+00 2.00206e-04 DD step 152104999 load imb.: force 19.7% Step Time Lambda 152105000 3042100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96584e+03 1.20519e+04 2.38957e+01 6.76358e+01 -8.93604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45340e+04 -1.49873e+04 -1.23772e+05 3.07862e+04 -9.29862e+04 Temperature Pressure (bar) Constr. rmsd 3.01523e+02 -4.37427e+00 1.98453e-04 DD step 152109999 load imb.: force 25.7% Step Time Lambda 152110000 3042200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25832e+03 1.19440e+04 4.59804e+00 4.41566e+01 -8.92668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40872e+04 -1.50733e+04 -1.23176e+05 3.08762e+04 -9.23001e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 5.22222e+01 2.01691e-04 DD step 152114999 load imb.: force 21.4% Step Time Lambda 152115000 3042300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15059e+03 1.21184e+04 1.95311e+01 6.56069e+01 -8.91519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42744e+04 -1.51443e+04 -1.23216e+05 3.07755e+04 -9.24410e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 6.38183e+01 2.09045e-04 DD step 152119999 load imb.: force 25.6% Step Time Lambda 152120000 3042400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16506e+03 1.19649e+04 2.07713e+01 6.35976e+01 -8.92920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41192e+04 -1.51472e+04 -1.23344e+05 3.03893e+04 -9.29547e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 4.15741e+01 1.97618e-04 DD step 152124999 load imb.: force 22.5% Step Time Lambda 152125000 3042500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06092e+03 1.18599e+04 2.41233e+01 4.20874e+01 -8.95474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34982e+04 -1.50659e+04 -1.23124e+05 3.06287e+04 -9.24957e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 -1.07095e+01 1.97584e-04 DD step 152129999 load imb.: force 23.6% Step Time Lambda 152130000 3042600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17757e+03 1.16997e+04 1.58726e+01 5.15574e+01 -8.90933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34683e+04 -1.50987e+04 -1.22716e+05 3.07178e+04 -9.19978e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 -1.73250e+01 2.09551e-04 DD step 152134999 load imb.: force 22.1% Step Time Lambda 152135000 3042700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05860e+03 1.18890e+04 2.58529e+01 6.63263e+01 -8.89607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38716e+04 -1.50560e+04 -1.22848e+05 3.04300e+04 -9.24185e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 2.62739e+01 1.96672e-04 DD step 152139999 load imb.: force 21.0% Step Time Lambda 152140000 3042800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37851e+03 1.18152e+04 1.16884e+01 5.71032e+01 -8.96811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38876e+04 -1.50836e+04 -1.23390e+05 3.16841e+04 -9.17056e+04 Temperature Pressure (bar) Constr. rmsd 3.10318e+02 6.75855e+00 1.99371e-04 DD step 152144999 load imb.: force 26.0% Step Time Lambda 152145000 3042900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03038e+03 1.19358e+04 1.46665e+01 5.29381e+01 -8.93054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38029e+04 -1.48953e+04 -1.22970e+05 3.05360e+04 -9.24340e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 3.31349e+01 1.95985e-04 DD step 152149999 load imb.: force 19.5% Step Time Lambda 152150000 3043000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96083e+03 1.19289e+04 3.02685e+01 4.91960e+01 -8.96421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38862e+04 -1.50586e+04 -1.23618e+05 3.04554e+04 -9.31622e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 3.40055e+01 2.02523e-04 DD step 152154999 load imb.: force 24.9% Step Time Lambda 152155000 3043100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21985e+03 1.18846e+04 8.62713e+00 5.54994e+01 -8.95969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40239e+04 -1.51477e+04 -1.23600e+05 3.08820e+04 -9.27178e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 -3.19855e+01 1.87992e-04 DD step 152159999 load imb.: force 23.3% Step Time Lambda 152160000 3043200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15874e+03 1.19784e+04 2.43847e+01 5.04073e+01 -8.91368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47010e+04 -1.51877e+04 -1.23814e+05 3.08317e+04 -9.29818e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 8.37410e+01 1.87750e-04 DD step 152164999 load imb.: force 24.5% Step Time Lambda 152165000 3043300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21891e+03 1.20127e+04 2.04521e+01 5.86824e+01 -8.90324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.51384e+04 -1.23420e+05 3.09502e+04 -9.24696e+04 Temperature Pressure (bar) Constr. rmsd 3.03129e+02 6.28967e+01 2.06400e-04 DD step 152169999 load imb.: force 20.3% Step Time Lambda 152170000 3043400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90463e+03 1.18949e+04 2.26117e+01 8.11351e+01 -8.92630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45047e+04 -1.50154e+04 -1.23880e+05 3.10952e+04 -9.27846e+04 Temperature Pressure (bar) Constr. rmsd 3.04550e+02 -6.69956e+01 2.01052e-04 DD step 152174999 load imb.: force 23.3% Step Time Lambda 152175000 3043500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06667e+03 1.18389e+04 1.40080e+01 4.82273e+01 -8.88955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34465e+04 -1.50102e+04 -1.22384e+05 3.05800e+04 -9.18044e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 1.13199e+01 2.00595e-04 DD step 152179999 load imb.: force 21.3% Step Time Lambda 152180000 3043600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08567e+03 1.18476e+04 1.74955e+01 5.81253e+01 -8.98146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35387e+04 -1.50069e+04 -1.23351e+05 3.07392e+04 -9.26121e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 -7.91233e+00 1.89284e-04 DD step 152184999 load imb.: force 21.3% Step Time Lambda 152185000 3043700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00856e+03 1.21450e+04 2.73987e+01 5.63710e+01 -8.91907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41676e+04 -1.50581e+04 -1.23179e+05 3.04690e+04 -9.27100e+04 Temperature Pressure (bar) Constr. rmsd 2.98416e+02 2.98761e+01 1.95190e-04 DD step 152189999 load imb.: force 23.9% Step Time Lambda 152190000 3043800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14427e+03 1.18249e+04 2.09093e+01 8.33618e+01 -8.88150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39783e+04 -1.49401e+04 -1.22660e+05 3.02241e+04 -9.24359e+04 Temperature Pressure (bar) Constr. rmsd 2.96018e+02 3.45580e+01 1.91830e-04 DD step 152194999 load imb.: force 25.1% Step Time Lambda 152195000 3043900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01130e+03 1.18430e+04 3.15595e+01 5.24930e+01 -8.90061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42788e+04 -1.50282e+04 -1.23375e+05 3.07667e+04 -9.26081e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 6.43407e+01 1.92065e-04 DD step 152199999 load imb.: force 19.3% Step Time Lambda 152200000 3044000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18421e+03 1.20136e+04 1.54642e+01 5.20276e+01 -8.93715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47027e+04 -1.51870e+04 -1.23996e+05 3.07410e+04 -9.32549e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 -3.42501e+01 1.95352e-04 DD step 152204999 load imb.: force 26.7% Step Time Lambda 152205000 3044100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18471e+03 1.19090e+04 1.56477e+01 5.87114e+01 -8.89572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43945e+04 -1.51747e+04 -1.23358e+05 3.04923e+04 -9.28661e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -3.42955e+01 2.07784e-04 DD step 152209999 load imb.: force 25.1% Step Time Lambda 152210000 3044200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07571e+03 1.19661e+04 1.94071e+01 7.76924e+01 -8.91003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40127e+04 -1.50238e+04 -1.22998e+05 3.06226e+04 -9.23754e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 3.13644e+01 2.01290e-04 DD step 152214999 load imb.: force 24.9% Step Time Lambda 152215000 3044300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98646e+03 1.19999e+04 4.95851e+00 5.25338e+01 -8.98736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39442e+04 -1.48196e+04 -1.23594e+05 3.08266e+04 -9.27670e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 -2.56032e+01 2.01125e-04 DD step 152219999 load imb.: force 19.9% Step Time Lambda 152220000 3044400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95550e+03 1.19843e+04 5.64579e+00 5.60057e+01 -8.90274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34528e+04 -1.50293e+04 -1.22508e+05 3.10464e+04 -9.14616e+04 Temperature Pressure (bar) Constr. rmsd 3.04072e+02 2.20353e+01 2.01360e-04 DD step 152224999 load imb.: force 21.5% Step Time Lambda 152225000 3044500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17106e+03 1.19949e+04 5.82432e+00 6.54392e+01 -8.89833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39970e+04 -1.50900e+04 -1.22833e+05 3.06007e+04 -9.22324e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 7.49157e+01 1.91702e-04 DD step 152229999 load imb.: force 22.8% Step Time Lambda 152230000 3044600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86290e+03 1.19557e+04 1.64606e+01 6.01880e+01 -8.91003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39761e+04 -1.49173e+04 -1.23098e+05 3.06416e+04 -9.24569e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 3.59960e+01 1.97571e-04 DD step 152234999 load imb.: force 20.9% Step Time Lambda 152235000 3044700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11916e+03 1.20213e+04 1.65088e+01 5.00191e+01 -8.95527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37054e+04 -1.49818e+04 -1.23033e+05 3.09824e+04 -9.20505e+04 Temperature Pressure (bar) Constr. rmsd 3.03445e+02 5.62733e+01 1.95749e-04 DD step 152239999 load imb.: force 23.6% Step Time Lambda 152240000 3044800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03557e+03 1.18006e+04 1.55410e+01 5.56791e+01 -8.90436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37692e+04 -1.49423e+04 -1.22848e+05 3.04064e+04 -9.24413e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -9.59114e+01 1.96735e-04 DD step 152244999 load imb.: force 22.0% Step Time Lambda 152245000 3044900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11397e+03 1.21262e+04 1.85133e+01 4.47260e+01 -8.92308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41494e+04 -1.51481e+04 -1.23225e+05 3.06612e+04 -9.25637e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 -3.75884e+01 2.14715e-04 DD step 152249999 load imb.: force 22.6% Step Time Lambda 152250000 3045000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89889e+03 1.19123e+04 1.85772e+01 5.99101e+01 -8.90460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45939e+04 -1.49363e+04 -1.23686e+05 2.99949e+04 -9.36916e+04 Temperature Pressure (bar) Constr. rmsd 2.93773e+02 -1.42174e+01 1.88453e-04 DD step 152254999 load imb.: force 22.4% Step Time Lambda 152255000 3045100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08275e+03 1.20190e+04 2.44630e+01 5.53421e+01 -8.88996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42602e+04 -1.51001e+04 -1.23078e+05 3.07819e+04 -9.22965e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 4.38535e+01 2.00253e-04 DD step 152259999 load imb.: force 22.2% Step Time Lambda 152260000 3045200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91950e+03 1.20274e+04 3.47140e+01 7.09630e+01 -8.93894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38889e+04 -1.51074e+04 -1.23333e+05 3.07471e+04 -9.25861e+04 Temperature Pressure (bar) Constr. rmsd 3.01141e+02 1.76950e+01 1.98417e-04 DD step 152264999 load imb.: force 21.9% Step Time Lambda 152265000 3045300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06502e+03 1.17163e+04 1.11676e+01 5.26195e+01 -8.90565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38933e+04 -1.50065e+04 -1.23111e+05 3.04595e+04 -9.26516e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 1.29647e+02 1.93722e-04 DD step 152269999 load imb.: force 22.9% Step Time Lambda 152270000 3045400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01508e+03 1.18857e+04 1.35183e+01 7.41408e+01 -8.93549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.50058e+04 -1.23397e+05 3.08838e+04 -9.25136e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 -3.39796e+01 1.97430e-04 DD step 152274999 load imb.: force 23.6% Step Time Lambda 152275000 3045500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03536e+03 1.17734e+04 1.29336e+01 5.65136e+01 -8.90783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33059e+04 -1.48025e+04 -1.22308e+05 3.07078e+04 -9.16007e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -7.45696e+01 1.96060e-04 DD step 152279999 load imb.: force 22.1% Step Time Lambda 152280000 3045600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92147e+03 1.17039e+04 1.21496e+01 5.76302e+01 -8.92635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42417e+04 -1.48278e+04 -1.23638e+05 3.08111e+04 -9.28268e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 3.46744e+01 2.01617e-04 Writing checkpoint, step 152281455 at Mon Apr 6 23:34:14 2015 DD step 152284999 load imb.: force 23.5% Step Time Lambda 152285000 3045700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02929e+03 1.17414e+04 2.46082e+01 5.76467e+01 -8.95860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40727e+04 -1.48432e+04 -1.23649e+05 3.08679e+04 -9.27809e+04 Temperature Pressure (bar) Constr. rmsd 3.02324e+02 5.26130e+01 1.98492e-04 DD step 152289999 load imb.: force 24.4% Step Time Lambda 152290000 3045800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96365e+03 1.19208e+04 2.25157e+01 5.49395e+01 -8.88325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41754e+04 -1.51144e+04 -1.23160e+05 3.06673e+04 -9.24932e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 2.05257e+01 2.14666e-04 DD step 152294999 load imb.: force 25.6% Step Time Lambda 152295000 3045900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28193e+03 1.17497e+04 1.05136e+01 6.30777e+01 -8.98284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37039e+04 -1.49991e+04 -1.23426e+05 3.06024e+04 -9.28238e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 4.52601e+01 1.92007e-04 DD step 152299999 load imb.: force 24.9% Step Time Lambda 152300000 3046000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16289e+03 1.19065e+04 1.33426e+01 5.85607e+01 -8.90293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39744e+04 -1.51124e+04 -1.22975e+05 3.03508e+04 -9.26240e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 5.48031e+01 1.93347e-04 DD step 152304999 load imb.: force 20.3% Step Time Lambda 152305000 3046100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97372e+03 1.16628e+04 1.20463e+01 7.50824e+01 -8.90966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37700e+04 -1.49309e+04 -1.23074e+05 3.12237e+04 -9.18502e+04 Temperature Pressure (bar) Constr. rmsd 3.05808e+02 6.29756e-01 1.99896e-04 DD step 152309999 load imb.: force 25.1% Step Time Lambda 152310000 3046200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22759e+03 1.17482e+04 1.47888e+01 5.79681e+01 -8.84331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40718e+04 -1.49850e+04 -1.22441e+05 3.10228e+04 -9.14186e+04 Temperature Pressure (bar) Constr. rmsd 3.03841e+02 5.75337e+00 1.99301e-04 DD step 152314999 load imb.: force 27.5% Step Time Lambda 152315000 3046300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91223e+03 1.18730e+04 2.15332e+01 4.85006e+01 -8.89012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40208e+04 -1.50318e+04 -1.23099e+05 3.06960e+04 -9.24026e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 -1.63145e+00 2.00118e-04 DD step 152319999 load imb.: force 19.8% Step Time Lambda 152320000 3046400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13541e+03 1.17760e+04 2.37400e+01 3.74653e+01 -8.90918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39963e+04 -1.49685e+04 -1.23084e+05 3.04692e+04 -9.26148e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 -2.88019e+01 2.04111e-04 DD step 152324999 load imb.: force 21.1% Step Time Lambda 152325000 3046500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95197e+03 1.18744e+04 6.45587e+00 6.31119e+01 -8.95771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41447e+04 -1.50312e+04 -1.23857e+05 3.07035e+04 -9.31535e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 5.23463e+01 1.97834e-04 DD step 152329999 load imb.: force 22.0% Step Time Lambda 152330000 3046600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07708e+03 1.20303e+04 1.85603e+01 7.46843e+01 -8.98169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36001e+04 -1.50119e+04 -1.23228e+05 3.08487e+04 -9.23795e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 -5.84743e+01 1.95107e-04 DD step 152334999 load imb.: force 20.6% Step Time Lambda 152335000 3046700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10154e+03 1.18552e+04 3.02177e+01 5.98764e+01 -8.98750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39526e+04 -1.50990e+04 -1.23880e+05 3.00733e+04 -9.38065e+04 Temperature Pressure (bar) Constr. rmsd 2.94541e+02 8.58316e+01 1.82253e-04 DD step 152339999 load imb.: force 21.3% Step Time Lambda 152340000 3046800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90729e+03 1.19735e+04 1.33148e+01 6.88708e+01 -8.85126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41373e+04 -1.49698e+04 -1.22657e+05 3.04156e+04 -9.22412e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 -5.11420e+01 2.00154e-04 DD step 152344999 load imb.: force 21.8% Step Time Lambda 152345000 3046900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06495e+03 1.18235e+04 2.46972e+01 5.87180e+01 -8.87504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35041e+04 -1.49714e+04 -1.22254e+05 3.05789e+04 -9.16752e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 2.97326e+01 1.93167e-04 DD step 152349999 load imb.: force 19.6% Step Time Lambda 152350000 3047000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91808e+03 1.21764e+04 2.17864e+01 7.86636e+01 -8.90417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42568e+04 -1.50068e+04 -1.23110e+05 3.04351e+04 -9.26753e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 -1.00791e+02 1.80811e-04 DD step 152354999 load imb.: force 24.0% Step Time Lambda 152355000 3047100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89617e+03 1.20739e+04 1.67900e+01 4.52435e+01 -8.89364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44257e+04 -1.52209e+04 -1.23551e+05 3.09034e+04 -9.26474e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 -2.16378e+01 2.02273e-04 DD step 152359999 load imb.: force 22.6% Step Time Lambda 152360000 3047200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85149e+03 1.19660e+04 3.00131e+01 7.03733e+01 -8.92444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41513e+04 -1.50556e+04 -1.23533e+05 3.13060e+04 -9.22274e+04 Temperature Pressure (bar) Constr. rmsd 3.06614e+02 5.98954e+01 2.02813e-04 DD step 152364999 load imb.: force 23.5% Step Time Lambda 152365000 3047300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04508e+03 1.17518e+04 1.41179e+01 5.26944e+01 -8.87827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41276e+04 -1.50889e+04 -1.23136e+05 3.09281e+04 -9.22075e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 4.96453e-02 1.90252e-04 DD step 152369999 load imb.: force 30.0% Step Time Lambda 152370000 3047400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05973e+03 1.19388e+04 1.65186e+01 5.59629e+01 -8.90115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48091e+04 -1.51589e+04 -1.23909e+05 3.06883e+04 -9.32202e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 8.64475e+01 2.04052e-04 DD step 152374999 load imb.: force 21.7% Step Time Lambda 152375000 3047500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01128e+03 1.19387e+04 2.62054e+01 4.57147e+01 -8.88757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42460e+04 -1.49688e+04 -1.23069e+05 3.06655e+04 -9.24032e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -4.71982e+01 1.95814e-04 DD step 152379999 load imb.: force 20.9% Step Time Lambda 152380000 3047600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09864e+03 1.18010e+04 2.28997e+01 5.66309e+01 -8.94636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42007e+04 -1.50233e+04 -1.23708e+05 3.02827e+04 -9.34257e+04 Temperature Pressure (bar) Constr. rmsd 2.96592e+02 9.59895e+01 1.89067e-04 DD step 152384999 load imb.: force 21.0% Step Time Lambda 152385000 3047700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94585e+03 1.19344e+04 2.60089e+01 5.56621e+01 -8.90528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.52227e+04 -1.23974e+05 3.06317e+04 -9.33428e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 -6.38885e+01 1.92666e-04 DD step 152389999 load imb.: force 25.8% Step Time Lambda 152390000 3047800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93256e+03 1.17172e+04 1.38133e+01 7.38284e+01 -8.96474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40836e+04 -1.49421e+04 -1.23936e+05 3.07368e+04 -9.31989e+04 Temperature Pressure (bar) Constr. rmsd 3.01040e+02 1.15350e+02 2.03476e-04 DD step 152394999 load imb.: force 20.0% Step Time Lambda 152395000 3047900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00121e+03 1.20300e+04 1.17124e+01 6.57155e+01 -8.94096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40775e+04 -1.49829e+04 -1.23361e+05 3.07041e+04 -9.26573e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 -5.37592e+01 1.93041e-04 DD step 152399999 load imb.: force 24.6% Step Time Lambda 152400000 3048000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90529e+03 1.17280e+04 1.18991e+01 4.87607e+01 -8.90759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33328e+04 -1.47905e+04 -1.22505e+05 3.03401e+04 -9.21651e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 -1.92489e+01 1.94385e-04 DD step 152404999 load imb.: force 22.4% Step Time Lambda 152405000 3048100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99613e+03 1.19507e+04 1.47851e+01 6.49729e+01 -8.91265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41056e+04 -1.49586e+04 -1.23164e+05 3.09917e+04 -9.21725e+04 Temperature Pressure (bar) Constr. rmsd 3.03536e+02 1.90344e+01 1.89750e-04 DD step 152409999 load imb.: force 22.7% Step Time Lambda 152410000 3048200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03043e+03 1.17746e+04 2.00429e+01 6.07517e+01 -8.85350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41390e+04 -1.50109e+04 -1.22799e+05 3.07923e+04 -9.20068e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 1.27878e+02 1.99808e-04 DD step 152414999 load imb.: force 22.0% Step Time Lambda 152415000 3048300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97834e+03 1.21380e+04 2.80737e+01 6.30962e+01 -8.93006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38551e+04 -1.50911e+04 -1.23039e+05 3.04669e+04 -9.25724e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 -4.35412e+01 2.00636e-04 DD step 152419999 load imb.: force 24.3% Step Time Lambda 152420000 3048400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06881e+03 1.20810e+04 1.67448e+01 5.35219e+01 -8.95129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40254e+04 -1.51823e+04 -1.23501e+05 3.09529e+04 -9.25477e+04 Temperature Pressure (bar) Constr. rmsd 3.03156e+02 -1.16769e+01 2.01840e-04 DD step 152424999 load imb.: force 26.3% Step Time Lambda 152425000 3048500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05659e+03 1.16895e+04 2.08926e+01 6.76413e+01 -8.96110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36816e+04 -1.50210e+04 -1.23479e+05 3.09790e+04 -9.25000e+04 Temperature Pressure (bar) Constr. rmsd 3.03411e+02 -2.73659e+01 1.89648e-04 DD step 152429999 load imb.: force 24.8% Step Time Lambda 152430000 3048600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02811e+03 1.17559e+04 1.18436e+01 3.80942e+01 -8.95921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34414e+04 -1.49188e+04 -1.23118e+05 3.01014e+04 -9.30168e+04 Temperature Pressure (bar) Constr. rmsd 2.94817e+02 -4.36580e+01 1.95908e-04 DD step 152434999 load imb.: force 21.1% Step Time Lambda 152435000 3048700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13973e+03 1.17059e+04 7.52933e+00 5.33326e+01 -8.90728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35626e+04 -1.49645e+04 -1.22693e+05 3.08589e+04 -9.18345e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 3.13105e+01 1.88789e-04 DD step 152439999 load imb.: force 24.4% Step Time Lambda 152440000 3048800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99856e+03 1.17368e+04 8.27667e+00 6.25976e+01 -8.94341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34391e+04 -1.50291e+04 -1.23096e+05 3.07846e+04 -9.23115e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 -2.65968e+01 1.91437e-04 DD step 152444999 load imb.: force 23.1% Step Time Lambda 152445000 3048900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12237e+03 1.19781e+04 2.00663e+01 5.98507e+01 -8.95262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42500e+04 -1.51506e+04 -1.23747e+05 3.08061e+04 -9.29405e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 5.08076e+00 1.98011e-04 DD step 152449999 load imb.: force 20.1% Step Time Lambda 152450000 3049000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19801e+03 1.16523e+04 8.14304e+00 7.80539e+01 -8.93980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37174e+04 -1.50024e+04 -1.23181e+05 2.98327e+04 -9.33487e+04 Temperature Pressure (bar) Constr. rmsd 2.92185e+02 7.33346e+01 1.95723e-04 DD step 152454999 load imb.: force 21.2% Step Time Lambda 152455000 3049100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94287e+03 1.18043e+04 1.40033e+01 5.67590e+01 -8.90892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37870e+04 -1.48125e+04 -1.22871e+05 3.08426e+04 -9.20282e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 1.19761e+01 2.00168e-04 DD step 152459999 load imb.: force 22.4% Step Time Lambda 152460000 3049200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07323e+03 1.17937e+04 1.36187e+01 7.30097e+01 -8.90150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33789e+04 -1.49765e+04 -1.22417e+05 3.05098e+04 -9.19070e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 -2.98692e+01 1.97724e-04 DD step 152464999 load imb.: force 23.7% Step Time Lambda 152465000 3049300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84882e+03 1.15686e+04 1.04346e+01 5.81386e+01 -8.93921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37210e+04 -1.49507e+04 -1.23578e+05 3.10112e+04 -9.25667e+04 Temperature Pressure (bar) Constr. rmsd 3.03727e+02 -1.85076e+01 1.95115e-04 DD step 152469999 load imb.: force 23.2% Step Time Lambda 152470000 3049400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07876e+03 1.18538e+04 1.84486e+01 5.37088e+01 -8.96937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34878e+04 -1.49822e+04 -1.23159e+05 3.04216e+04 -9.27373e+04 Temperature Pressure (bar) Constr. rmsd 2.97953e+02 -1.08118e+02 1.99772e-04 DD step 152474999 load imb.: force 21.8% Step Time Lambda 152475000 3049500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06254e+03 1.18273e+04 2.56939e+01 8.26253e+01 -8.93231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35951e+04 -1.49943e+04 -1.22914e+05 3.04983e+04 -9.24161e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 -7.99082e+01 1.97533e-04 DD step 152479999 load imb.: force 20.4% Step Time Lambda 152480000 3049600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12604e+03 1.18814e+04 1.91660e+01 6.92120e+01 -8.96379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37610e+04 -1.50630e+04 -1.23366e+05 3.07194e+04 -9.26467e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 -9.67954e+01 1.94615e-04 DD step 152484999 load imb.: force 21.9% Step Time Lambda 152485000 3049700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04608e+03 1.18850e+04 6.29855e+00 4.95697e+01 -8.95933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36895e+04 -1.50466e+04 -1.23342e+05 3.12436e+04 -9.20987e+04 Temperature Pressure (bar) Constr. rmsd 3.06003e+02 7.69953e+01 1.92430e-04 DD step 152489999 load imb.: force 22.1% Step Time Lambda 152490000 3049800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16615e+03 1.17176e+04 7.51322e+00 6.20782e+01 -8.92539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38513e+04 -1.49726e+04 -1.23125e+05 3.07229e+04 -9.24017e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 -1.46403e+00 1.97593e-04 DD step 152494999 load imb.: force 23.2% Step Time Lambda 152495000 3049900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88721e+03 1.20879e+04 2.12280e+01 4.79444e+01 -8.93012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44105e+04 -1.51216e+04 -1.23789e+05 3.01313e+04 -9.36577e+04 Temperature Pressure (bar) Constr. rmsd 2.95109e+02 3.97622e+00 2.13854e-04 DD step 152499999 load imb.: force 21.7% Step Time Lambda 152500000 3050000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17344e+03 1.20777e+04 2.43335e+01 5.11015e+01 -8.91605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44464e+04 -1.52453e+04 -1.23526e+05 3.05289e+04 -9.29967e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 7.33687e+01 2.01927e-04 DD step 152504999 load imb.: force 20.6% Step Time Lambda 152505000 3050100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09063e+03 1.19246e+04 2.40093e+01 7.23694e+01 -8.92713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45394e+04 -1.50460e+04 -1.23745e+05 3.04778e+04 -9.32673e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 1.41992e+02 1.97234e-04 DD step 152509999 load imb.: force 21.9% Step Time Lambda 152510000 3050200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89768e+03 1.20029e+04 2.50572e+01 5.73747e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37301e+04 -1.50740e+04 -1.23199e+05 2.99051e+04 -9.32935e+04 Temperature Pressure (bar) Constr. rmsd 2.92893e+02 -4.16770e+01 1.91778e-04 DD step 152514999 load imb.: force 25.6% Step Time Lambda 152515000 3050300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09222e+03 1.20747e+04 2.58469e+01 6.61071e+01 -8.96561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38772e+04 -1.49972e+04 -1.23272e+05 3.02160e+04 -9.30557e+04 Temperature Pressure (bar) Constr. rmsd 2.95939e+02 -5.83685e+01 2.07134e-04 DD step 152519999 load imb.: force 21.9% Step Time Lambda 152520000 3050400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19006e+03 1.19103e+04 9.79710e+00 6.26343e+01 -8.91903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40148e+04 -1.50502e+04 -1.23082e+05 3.06288e+04 -9.24538e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 5.52275e+01 1.97940e-04 DD step 152524999 load imb.: force 24.4% Step Time Lambda 152525000 3050500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24617e+03 1.17489e+04 2.70725e+01 5.14057e+01 -8.88389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44483e+04 -1.51078e+04 -1.23321e+05 3.07401e+04 -9.25813e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 5.74142e+01 2.00464e-04 DD step 152529999 load imb.: force 26.3% Step Time Lambda 152530000 3050600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90086e+03 1.20371e+04 1.72056e+01 5.10428e+01 -8.94110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43470e+04 -1.51345e+04 -1.23886e+05 3.07376e+04 -9.31486e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 9.93197e+00 1.96778e-04 DD step 152534999 load imb.: force 22.3% Step Time Lambda 152535000 3050700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08775e+03 1.17732e+04 1.85289e+01 5.23597e+01 -8.91672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40985e+04 -1.50438e+04 -1.23378e+05 3.07859e+04 -9.25918e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 2.80808e+01 1.92626e-04 DD step 152539999 load imb.: force 21.9% Step Time Lambda 152540000 3050800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03225e+03 1.16797e+04 1.83796e+01 4.69893e+01 -8.91378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38904e+04 -1.49975e+04 -1.23248e+05 3.09385e+04 -9.23099e+04 Temperature Pressure (bar) Constr. rmsd 3.03015e+02 9.00848e+01 1.89115e-04 DD step 152544999 load imb.: force 27.7% Step Time Lambda 152545000 3050900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05392e+03 1.19751e+04 3.28743e+01 6.64301e+01 -8.93503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35440e+04 -1.50346e+04 -1.22801e+05 3.07588e+04 -9.20418e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -1.39743e+00 2.01183e-04 DD step 152549999 load imb.: force 19.9% Step Time Lambda 152550000 3051000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98539e+03 1.18467e+04 1.73305e+01 6.79081e+01 -8.90219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35275e+04 -1.48935e+04 -1.22526e+05 3.04041e+04 -9.21215e+04 Temperature Pressure (bar) Constr. rmsd 2.97781e+02 -4.28247e+01 2.08257e-04 DD step 152554999 load imb.: force 21.5% Step Time Lambda 152555000 3051100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08016e+03 1.17896e+04 1.69979e+01 5.30476e+01 -8.90922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35261e+04 -1.51558e+04 -1.22834e+05 3.05709e+04 -9.22635e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 -2.06872e+01 1.94418e-04 DD step 152559999 load imb.: force 23.6% Step Time Lambda 152560000 3051200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95048e+03 1.19902e+04 1.52375e+01 5.43025e+01 -8.89949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44666e+04 -1.50372e+04 -1.23488e+05 3.01439e+04 -9.33446e+04 Temperature Pressure (bar) Constr. rmsd 2.95232e+02 -8.78777e+00 2.01436e-04 DD step 152564999 load imb.: force 21.3% Step Time Lambda 152565000 3051300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06905e+03 1.17967e+04 1.55146e+01 4.76652e+01 -8.88643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36845e+04 -1.50310e+04 -1.22651e+05 3.05453e+04 -9.21055e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -3.27240e+01 1.98108e-04 DD step 152569999 load imb.: force 19.0% Step Time Lambda 152570000 3051400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01916e+03 1.19763e+04 1.04109e+01 6.25688e+01 -8.94278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41426e+04 -1.49733e+04 -1.23475e+05 3.09335e+04 -9.25418e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 1.31215e+02 1.98906e-04 DD step 152574999 load imb.: force 25.3% Step Time Lambda 152575000 3051500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08163e+03 1.19422e+04 1.22100e+01 4.26655e+01 -8.92525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36481e+04 -1.50026e+04 -1.22825e+05 3.05329e+04 -9.22917e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 4.00684e+01 2.04048e-04 DD step 152579999 load imb.: force 22.9% Step Time Lambda 152580000 3051600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86847e+03 1.17270e+04 3.24762e+01 3.85556e+01 -8.89881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40862e+04 -1.49289e+04 -1.23337e+05 3.06554e+04 -9.26813e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -3.27748e+00 1.91536e-04 DD step 152584999 load imb.: force 21.0% Step Time Lambda 152585000 3051700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01242e+03 1.18706e+04 1.71883e+01 4.64295e+01 -8.89495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40113e+04 -1.50817e+04 -1.23096e+05 3.02879e+04 -9.28080e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 1.19301e+01 2.01852e-04 DD step 152589999 load imb.: force 22.3% Step Time Lambda 152590000 3051800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07393e+03 1.20984e+04 2.20758e+01 4.72097e+01 -8.94743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41930e+04 -1.49947e+04 -1.23420e+05 3.07150e+04 -9.27054e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 4.26820e+01 1.95768e-04 DD step 152594999 load imb.: force 22.6% Step Time Lambda 152595000 3051900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07929e+03 1.18961e+04 2.70113e+01 7.83121e+01 -8.94316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37948e+04 -1.50616e+04 -1.23207e+05 3.02364e+04 -9.29710e+04 Temperature Pressure (bar) Constr. rmsd 2.96138e+02 -2.52084e+01 1.91748e-04 DD step 152599999 load imb.: force 26.2% Step Time Lambda 152600000 3052000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94521e+03 1.18026e+04 2.13067e+01 6.93243e+01 -8.91037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44379e+04 -1.49995e+04 -1.23703e+05 3.03388e+04 -9.33640e+04 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 5.49948e+01 2.02335e-04 DD step 152604999 load imb.: force 19.6% Step Time Lambda 152605000 3052100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82729e+03 1.17859e+04 9.95275e+00 5.54773e+01 -8.92971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32479e+04 -1.50740e+04 -1.22940e+05 3.01760e+04 -9.27644e+04 Temperature Pressure (bar) Constr. rmsd 2.95547e+02 -2.73838e+01 1.94904e-04 DD step 152609999 load imb.: force 20.5% Step Time Lambda 152610000 3052200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89371e+03 1.18551e+04 8.09357e+00 5.73152e+01 -8.95741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40589e+04 -1.49715e+04 -1.23790e+05 3.03153e+04 -9.34750e+04 Temperature Pressure (bar) Constr. rmsd 2.96911e+02 -1.28792e+01 2.03718e-04 DD step 152614999 load imb.: force 20.7% Step Time Lambda 152615000 3052300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05711e+03 1.20707e+04 3.01914e+01 4.26901e+01 -8.93502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42978e+04 -1.51084e+04 -1.23556e+05 3.06742e+04 -9.28814e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 5.85592e+01 2.09402e-04 DD step 152619999 load imb.: force 25.2% Step Time Lambda 152620000 3052400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08157e+03 1.19915e+04 2.30227e+01 6.33421e+01 -8.90895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43812e+04 -1.51491e+04 -1.23460e+05 3.08283e+04 -9.26320e+04 Temperature Pressure (bar) Constr. rmsd 3.01935e+02 -3.18829e+01 2.02551e-04 DD step 152624999 load imb.: force 22.2% Step Time Lambda 152625000 3052500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08196e+03 1.15248e+04 9.83966e+00 8.44765e+01 -8.95843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35069e+04 -1.49848e+04 -1.23375e+05 3.08039e+04 -9.25710e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 -8.64313e+01 2.06623e-04 DD step 152629999 load imb.: force 20.6% Step Time Lambda 152630000 3052600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94169e+03 1.18008e+04 2.32827e+01 4.81257e+01 -8.91371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39706e+04 -1.50473e+04 -1.23341e+05 3.11763e+04 -9.21648e+04 Temperature Pressure (bar) Constr. rmsd 3.05344e+02 6.65105e+00 2.00817e-04 DD step 152634999 load imb.: force 22.1% Step Time Lambda 152635000 3052700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03431e+03 1.17490e+04 2.22800e+01 5.71389e+01 -8.92737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41191e+04 -1.50024e+04 -1.23532e+05 3.06583e+04 -9.28742e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 1.54721e+02 2.09360e-04 DD step 152639999 load imb.: force 23.8% Step Time Lambda 152640000 3052800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85662e+03 1.17662e+04 1.29611e+01 4.97127e+01 -8.98274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33664e+04 -1.47647e+04 -1.23273e+05 3.05908e+04 -9.26822e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -2.69141e+01 1.94106e-04 DD step 152644999 load imb.: force 22.5% Step Time Lambda 152645000 3052900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01282e+03 1.16510e+04 1.46080e+01 5.62343e+01 -8.98520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38006e+04 -1.49804e+04 -1.23898e+05 3.02336e+04 -9.36648e+04 Temperature Pressure (bar) Constr. rmsd 2.96112e+02 2.99040e+01 1.94767e-04 DD step 152649999 load imb.: force 21.1% Step Time Lambda 152650000 3053000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95371e+03 1.17056e+04 1.82694e+01 5.59072e+01 -8.95495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34959e+04 -1.49342e+04 -1.23246e+05 3.08817e+04 -9.23644e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 2.04908e+01 2.01610e-04 DD step 152654999 load imb.: force 19.5% Step Time Lambda 152655000 3053100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07115e+03 1.18293e+04 1.70209e+01 5.21381e+01 -8.93925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38122e+04 -1.50044e+04 -1.23239e+05 3.05380e+04 -9.27014e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -1.50506e+01 2.02699e-04 DD step 152659999 load imb.: force 23.3% Step Time Lambda 152660000 3053200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95210e+03 1.21781e+04 1.50600e+01 6.96079e+01 -8.94356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36386e+04 -1.50793e+04 -1.22939e+05 3.02766e+04 -9.26621e+04 Temperature Pressure (bar) Constr. rmsd 2.96533e+02 -6.76112e+01 2.09499e-04 DD step 152664999 load imb.: force 23.8% Step Time Lambda 152665000 3053300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23631e+03 1.19517e+04 2.24471e+01 4.70235e+01 -8.90223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40446e+04 -1.51693e+04 -1.22979e+05 3.10172e+04 -9.19615e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 2.28969e+01 1.99685e-04 DD step 152669999 load imb.: force 21.3% Step Time Lambda 152670000 3053400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19994e+03 1.19235e+04 1.94211e+01 5.83053e+01 -8.94398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38610e+04 -1.51117e+04 -1.23211e+05 3.07822e+04 -9.24291e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 2.72371e+01 1.94013e-04 DD step 152674999 load imb.: force 27.5% Step Time Lambda 152675000 3053500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04471e+03 1.18038e+04 1.53686e+01 6.92916e+01 -8.87206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38355e+04 -1.50197e+04 -1.22643e+05 3.10174e+04 -9.16251e+04 Temperature Pressure (bar) Constr. rmsd 3.03788e+02 -1.03120e+02 2.02288e-04 DD step 152679999 load imb.: force 25.1% Step Time Lambda 152680000 3053600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99842e+03 1.18517e+04 1.30799e+01 6.68172e+01 -8.93119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45147e+04 -1.50426e+04 -1.23939e+05 3.04039e+04 -9.35353e+04 Temperature Pressure (bar) Constr. rmsd 2.97779e+02 6.69874e+01 1.85242e-04 DD step 152684999 load imb.: force 22.2% Step Time Lambda 152685000 3053700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03345e+03 1.21367e+04 8.63686e+00 5.62787e+01 -8.94392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42615e+04 -1.51860e+04 -1.23652e+05 3.07906e+04 -9.28611e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 5.11391e+01 2.03430e-04 DD step 152689999 load imb.: force 27.1% Step Time Lambda 152690000 3053800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94887e+03 1.18763e+04 2.30740e+01 5.92813e+01 -8.91587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40087e+04 -1.50700e+04 -1.23330e+05 3.01717e+04 -9.31582e+04 Temperature Pressure (bar) Constr. rmsd 2.95505e+02 -5.09114e+00 2.05314e-04 DD step 152694999 load imb.: force 21.3% Step Time Lambda 152695000 3053900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10685e+03 1.17403e+04 1.80265e+01 5.46476e+01 -8.89847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.49690e+04 -1.22961e+05 3.07987e+04 -9.21623e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -4.56013e+01 1.91401e-04 DD step 152699999 load imb.: force 25.2% Step Time Lambda 152700000 3054000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94051e+03 1.21603e+04 1.27368e+01 5.97747e+01 -8.87871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44593e+04 -1.50885e+04 -1.23162e+05 3.04989e+04 -9.26627e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 -7.98020e+01 1.97997e-04 DD step 152704999 load imb.: force 20.7% Step Time Lambda 152705000 3054100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15804e+03 1.19309e+04 1.71535e+01 7.60972e+01 -8.97260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41271e+04 -1.50869e+04 -1.23758e+05 3.03204e+04 -9.34375e+04 Temperature Pressure (bar) Constr. rmsd 2.96961e+02 4.15092e+01 1.90361e-04 DD step 152709999 load imb.: force 21.3% Step Time Lambda 152710000 3054200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19622e+03 1.18720e+04 2.00576e+01 6.75894e+01 -8.93256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37752e+04 -1.50681e+04 -1.23013e+05 3.05428e+04 -9.24701e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 -1.22791e+02 1.96979e-04 DD step 152714999 load imb.: force 24.1% Step Time Lambda 152715000 3054300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08295e+03 1.17693e+04 2.12333e+01 7.92864e+01 -8.94681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41149e+04 -1.51411e+04 -1.23771e+05 3.02323e+04 -9.35390e+04 Temperature Pressure (bar) Constr. rmsd 2.96099e+02 4.32716e+01 1.91496e-04 DD step 152719999 load imb.: force 20.5% Step Time Lambda 152720000 3054400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23749e+03 1.19434e+04 1.66136e+01 5.12600e+01 -8.93734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43707e+04 -1.52500e+04 -1.23745e+05 3.07375e+04 -9.30078e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 2.76334e+01 2.04568e-04 DD step 152724999 load imb.: force 24.9% Step Time Lambda 152725000 3054500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00461e+03 1.17462e+04 2.53191e+01 6.84824e+01 -8.97037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37473e+04 -1.50135e+04 -1.23620e+05 3.06243e+04 -9.29957e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 2.83202e+01 1.85524e-04 DD step 152729999 load imb.: force 21.6% Step Time Lambda 152730000 3054600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97891e+03 1.18508e+04 1.64214e+01 5.51763e+01 -8.92245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37497e+04 -1.48683e+04 -1.22941e+05 2.99395e+04 -9.30017e+04 Temperature Pressure (bar) Constr. rmsd 2.93231e+02 -1.02420e+01 1.77783e-04 DD step 152734999 load imb.: force 22.0% Step Time Lambda 152735000 3054700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97908e+03 1.19993e+04 2.83207e+01 5.58916e+01 -8.93011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41762e+04 -1.49420e+04 -1.23357e+05 2.99716e+04 -9.33851e+04 Temperature Pressure (bar) Constr. rmsd 2.93545e+02 7.78554e+01 1.89908e-04 Writing checkpoint, step 152738130 at Mon Apr 6 23:49:14 2015 DD step 152739999 load imb.: force 25.0% Step Time Lambda 152740000 3054800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01678e+03 1.18024e+04 1.79405e+01 8.26940e+01 -8.93908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35962e+04 -1.50673e+04 -1.23134e+05 3.07620e+04 -9.23725e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 -1.03361e+01 1.94778e-04 DD step 152744999 load imb.: force 21.8% Step Time Lambda 152745000 3054900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14559e+03 1.15555e+04 3.76796e+01 5.04814e+01 -8.95300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37449e+04 -1.49859e+04 -1.23472e+05 3.03919e+04 -9.30796e+04 Temperature Pressure (bar) Constr. rmsd 2.97662e+02 3.92520e+01 1.95055e-04 DD step 152749999 load imb.: force 21.2% Step Time Lambda 152750000 3055000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02901e+03 1.19509e+04 9.09704e+00 7.71050e+01 -8.94058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41364e+04 -1.50381e+04 -1.23514e+05 3.03554e+04 -9.31587e+04 Temperature Pressure (bar) Constr. rmsd 2.97304e+02 5.22059e+01 1.98263e-04 DD step 152754999 load imb.: force 26.5% Step Time Lambda 152755000 3055100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06642e+03 1.18195e+04 1.53912e+01 4.23913e+01 -8.87153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42355e+04 -1.50271e+04 -1.23034e+05 3.07231e+04 -9.23110e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 4.41462e+01 1.90335e-04 DD step 152759999 load imb.: force 22.0% Step Time Lambda 152760000 3055200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86876e+03 1.18052e+04 1.46936e+01 5.32182e+01 -8.91867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40402e+04 -1.48872e+04 -1.23372e+05 3.07774e+04 -9.25949e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 -4.77690e+01 1.99222e-04 DD step 152764999 load imb.: force 21.6% Step Time Lambda 152765000 3055300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06939e+03 1.19258e+04 1.12420e+01 6.72367e+01 -8.89377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34099e+04 -1.48861e+04 -1.22160e+05 3.01080e+04 -9.20519e+04 Temperature Pressure (bar) Constr. rmsd 2.94881e+02 1.46927e+01 1.88347e-04 DD step 152769999 load imb.: force 21.1% Step Time Lambda 152770000 3055400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83995e+03 1.17174e+04 3.93879e+01 6.75345e+01 -8.95718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39982e+04 -1.50115e+04 -1.23917e+05 3.06450e+04 -9.32722e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 7.53927e+00 1.98451e-04 DD step 152774999 load imb.: force 20.8% Step Time Lambda 152775000 3055500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80412e+03 1.18771e+04 1.12229e+01 6.12319e+01 -8.90156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42049e+04 -1.50567e+04 -1.23523e+05 3.07046e+04 -9.28189e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 3.58444e+01 1.99727e-04 DD step 152779999 load imb.: force 23.5% Step Time Lambda 152780000 3055600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89440e+03 1.20054e+04 9.60760e+00 5.95195e+01 -8.91452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34822e+04 -1.49939e+04 -1.22652e+05 3.03582e+04 -9.22942e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 -9.20652e+00 1.93422e-04 DD step 152784999 load imb.: force 24.0% Step Time Lambda 152785000 3055700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20103e+03 1.16952e+04 9.90759e+00 7.02830e+01 -8.92684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35615e+04 -1.50743e+04 -1.22928e+05 3.09428e+04 -9.19850e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 2.64689e+00 1.94500e-04 DD step 152789999 load imb.: force 20.8% Step Time Lambda 152790000 3055800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81635e+03 1.18674e+04 7.67198e+00 7.11748e+01 -8.94885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36082e+04 -1.49900e+04 -1.23324e+05 3.06407e+04 -9.26833e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 -1.09172e+01 1.95303e-04 DD step 152794999 load imb.: force 20.7% Step Time Lambda 152795000 3055900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15951e+03 1.17888e+04 4.97411e+00 7.18301e+01 -8.92147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44948e+04 -1.50379e+04 -1.23722e+05 3.07718e+04 -9.29506e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 6.91740e+00 1.84181e-04 DD step 152799999 load imb.: force 21.8% Step Time Lambda 152800000 3056000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96192e+03 1.19145e+04 1.77060e+01 6.00123e+01 -8.88521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40707e+04 -1.50569e+04 -1.23026e+05 3.05175e+04 -9.25082e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 5.28573e+01 1.94997e-04 DD step 152804999 load imb.: force 23.1% Step Time Lambda 152805000 3056100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92505e+03 1.21326e+04 1.39307e+01 6.37599e+01 -8.96062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38988e+04 -1.50123e+04 -1.23382e+05 3.02776e+04 -9.31044e+04 Temperature Pressure (bar) Constr. rmsd 2.96542e+02 -2.60877e+01 1.88232e-04 DD step 152809999 load imb.: force 21.7% Step Time Lambda 152810000 3056200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99879e+03 1.17397e+04 2.16276e+01 6.08796e+01 -8.94048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39146e+04 -1.49367e+04 -1.23435e+05 3.07071e+04 -9.27280e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 -3.92232e+01 1.87736e-04 DD step 152814999 load imb.: force 21.3% Step Time Lambda 152815000 3056300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19963e+03 1.15941e+04 1.43002e+01 4.72835e+01 -8.97345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34576e+04 -1.49178e+04 -1.23255e+05 3.06432e+04 -9.26114e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 -7.43126e+01 1.89904e-04 DD step 152819999 load imb.: force 23.9% Step Time Lambda 152820000 3056400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81952e+03 1.20838e+04 1.18282e+01 3.66786e+01 -8.96414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39342e+04 -1.49557e+04 -1.23580e+05 3.07217e+04 -9.28578e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 -4.68370e+01 2.01657e-04 DD step 152824999 load imb.: force 22.3% Step Time Lambda 152825000 3056500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16757e+03 1.17442e+04 2.28808e+01 5.01308e+01 -8.93965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39748e+04 -1.50379e+04 -1.23424e+05 3.02149e+04 -9.32095e+04 Temperature Pressure (bar) Constr. rmsd 2.95928e+02 3.64804e+01 1.99231e-04 DD step 152829999 load imb.: force 24.4% Step Time Lambda 152830000 3056600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15173e+03 1.21285e+04 2.39321e+01 6.46749e+01 -8.93917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49243e+04 -1.52256e+04 -1.24173e+05 3.01284e+04 -9.40444e+04 Temperature Pressure (bar) Constr. rmsd 2.95081e+02 2.42685e+01 1.94806e-04 DD step 152834999 load imb.: force 24.2% Step Time Lambda 152835000 3056700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10794e+03 1.17621e+04 2.59508e+01 7.09208e+01 -8.92122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38399e+04 -1.50286e+04 -1.23114e+05 3.05659e+04 -9.25478e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 6.21931e+01 1.98725e-04 DD step 152839999 load imb.: force 22.5% Step Time Lambda 152840000 3056800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11979e+03 1.18347e+04 2.04292e+01 4.75058e+01 -8.89972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36454e+04 -1.50337e+04 -1.22654e+05 3.04783e+04 -9.21755e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 -3.62938e+01 1.93141e-04 DD step 152844999 load imb.: force 21.9% Step Time Lambda 152845000 3056900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26428e+03 1.19617e+04 1.86698e+01 6.22051e+01 -8.93126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47472e+04 -1.51070e+04 -1.23860e+05 3.07928e+04 -9.30672e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 2.50479e+01 2.03718e-04 DD step 152849999 load imb.: force 25.0% Step Time Lambda 152850000 3057000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08991e+03 1.17262e+04 1.14924e+01 5.10446e+01 -8.90038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34114e+04 -1.49766e+04 -1.22513e+05 3.04417e+04 -9.20713e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -3.55283e+01 1.92633e-04 DD step 152854999 load imb.: force 28.3% Step Time Lambda 152855000 3057100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04482e+03 1.18637e+04 2.08338e+01 6.01563e+01 -8.93308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44632e+04 -1.50667e+04 -1.23871e+05 3.03559e+04 -9.35152e+04 Temperature Pressure (bar) Constr. rmsd 2.97309e+02 -3.11053e+01 1.97063e-04 DD step 152859999 load imb.: force 20.6% Step Time Lambda 152860000 3057200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18526e+03 1.16744e+04 2.44536e+01 4.10759e+01 -8.94693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37386e+04 -1.48610e+04 -1.23144e+05 3.07484e+04 -9.23954e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 5.52691e+01 2.00508e-04 DD step 152864999 load imb.: force 20.7% Step Time Lambda 152865000 3057300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97862e+03 1.19457e+04 2.54951e+01 6.74633e+01 -8.95832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42873e+04 -1.51314e+04 -1.23985e+05 3.08439e+04 -9.31408e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 1.50071e+01 2.02513e-04 DD step 152869999 load imb.: force 21.6% Step Time Lambda 152870000 3057400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98968e+03 1.19198e+04 1.97729e+01 5.82478e+01 -8.93517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34270e+04 -1.50323e+04 -1.22824e+05 3.06462e+04 -9.21773e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 -1.24063e+02 1.93134e-04 DD step 152874999 load imb.: force 20.2% Step Time Lambda 152875000 3057500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91407e+03 1.18295e+04 1.55426e+01 6.63959e+01 -8.93341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49391e+04 -1.49300e+04 -1.24378e+05 3.05427e+04 -9.38349e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 8.37297e+01 2.01157e-04 DD step 152879999 load imb.: force 23.6% Step Time Lambda 152880000 3057600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19186e+03 1.17397e+04 1.49311e+01 4.84775e+01 -8.89573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42945e+04 -1.49710e+04 -1.23228e+05 3.07290e+04 -9.24989e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 2.85975e+01 1.98013e-04 DD step 152884999 load imb.: force 24.3% Step Time Lambda 152885000 3057700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18907e+03 1.19186e+04 3.29776e+01 6.90590e+01 -8.99843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42475e+04 -1.50203e+04 -1.24042e+05 3.00275e+04 -9.40148e+04 Temperature Pressure (bar) Constr. rmsd 2.94093e+02 -6.57721e+01 2.00788e-04 DD step 152889999 load imb.: force 19.5% Step Time Lambda 152890000 3057800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15179e+03 1.17387e+04 2.64564e+01 6.86004e+01 -8.93283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34910e+04 -1.50540e+04 -1.22888e+05 3.05226e+04 -9.23652e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 -1.96899e+01 2.00417e-04 DD step 152894999 load imb.: force 19.6% Step Time Lambda 152895000 3057900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92579e+03 1.19662e+04 2.87372e+01 6.71579e+01 -8.89952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42086e+04 -1.50156e+04 -1.23232e+05 3.07932e+04 -9.24383e+04 Temperature Pressure (bar) Constr. rmsd 3.01592e+02 -3.89766e+01 1.91006e-04 DD step 152899999 load imb.: force 23.5% Step Time Lambda 152900000 3058000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03901e+03 1.16270e+04 1.35643e+01 5.33102e+01 -8.97340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37808e+04 -1.47892e+04 -1.23571e+05 3.03817e+04 -9.31894e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 6.46844e+01 1.94997e-04 DD step 152904999 load imb.: force 20.6% Step Time Lambda 152905000 3058100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02688e+03 1.18568e+04 9.20202e+00 4.70569e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44486e+04 -1.50361e+04 -1.23961e+05 3.08466e+04 -9.31146e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 1.73069e+01 2.00019e-04 DD step 152909999 load imb.: force 21.3% Step Time Lambda 152910000 3058200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12512e+03 1.18382e+04 2.19077e+01 5.50443e+01 -8.93864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40027e+04 -1.50843e+04 -1.23433e+05 3.05021e+04 -9.29311e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -5.46813e+01 2.08405e-04 DD step 152914999 load imb.: force 21.9% Step Time Lambda 152915000 3058300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99291e+03 1.19848e+04 1.94751e+01 5.11978e+01 -8.94859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35284e+04 -1.49517e+04 -1.22918e+05 3.06888e+04 -9.22289e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 -3.04595e+01 1.98012e-04 DD step 152919999 load imb.: force 23.4% Step Time Lambda 152920000 3058400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95773e+03 1.20358e+04 2.73075e+01 7.62169e+01 -8.90270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45930e+04 -1.51119e+04 -1.23635e+05 3.05899e+04 -9.30448e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 -3.00995e+01 1.98827e-04 DD step 152924999 load imb.: force 19.5% Step Time Lambda 152925000 3058500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97465e+03 1.18698e+04 1.14780e+01 5.07895e+01 -8.89340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40164e+04 -1.49510e+04 -1.22995e+05 3.06599e+04 -9.23348e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 1.29325e+02 1.99527e-04 DD step 152929999 load imb.: force 21.1% Step Time Lambda 152930000 3058600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97987e+03 1.18884e+04 1.99473e+01 6.50201e+01 -8.88977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35928e+04 -1.50548e+04 -1.22592e+05 3.04754e+04 -9.21166e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 -3.16876e+01 1.87801e-04 DD step 152934999 load imb.: force 21.1% Step Time Lambda 152935000 3058700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09692e+03 1.18483e+04 1.96450e+01 5.28785e+01 -8.95702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38622e+04 -1.50688e+04 -1.23483e+05 3.07647e+04 -9.27187e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 -1.12876e+01 2.06098e-04 DD step 152939999 load imb.: force 22.4% Step Time Lambda 152940000 3058800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90304e+03 1.19936e+04 1.82419e+01 5.69454e+01 -8.88859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35951e+04 -1.49857e+04 -1.22495e+05 3.06634e+04 -9.18315e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 -4.40880e+01 1.91713e-04 DD step 152944999 load imb.: force 21.1% Step Time Lambda 152945000 3058900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06106e+03 1.18518e+04 2.16388e+01 6.97169e+01 -8.97144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36640e+04 -1.51126e+04 -1.23487e+05 3.01118e+04 -9.33750e+04 Temperature Pressure (bar) Constr. rmsd 2.94918e+02 -6.38000e+01 1.86059e-04 DD step 152949999 load imb.: force 21.4% Step Time Lambda 152950000 3059000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30655e+03 1.16792e+04 2.08240e+01 6.83072e+01 -8.93816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31141e+04 -1.48592e+04 -1.22280e+05 3.07770e+04 -9.15030e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 1.38050e+02 2.07284e-04 DD step 152954999 load imb.: force 23.2% Step Time Lambda 152955000 3059100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14165e+03 1.21452e+04 3.31686e+01 6.16889e+01 -8.91261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43793e+04 -1.52726e+04 -1.23396e+05 3.06530e+04 -9.27433e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 6.92648e+01 1.91477e-04 DD step 152959999 load imb.: force 20.8% Step Time Lambda 152960000 3059200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00133e+03 1.18678e+04 1.87673e+01 4.44128e+01 -8.96337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41613e+04 -1.50125e+04 -1.23875e+05 3.03032e+04 -9.35720e+04 Temperature Pressure (bar) Constr. rmsd 2.96793e+02 -5.30194e+01 1.96658e-04 DD step 152964999 load imb.: force 21.7% Step Time Lambda 152965000 3059300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08125e+03 1.18885e+04 8.89699e+00 5.49444e+01 -9.00190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29988e+04 -1.50163e+04 -1.23000e+05 3.00399e+04 -9.29606e+04 Temperature Pressure (bar) Constr. rmsd 2.94214e+02 1.58174e+01 1.99230e-04 DD step 152969999 load imb.: force 23.1% Step Time Lambda 152970000 3059400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20155e+03 1.18855e+04 2.72363e+01 5.21332e+01 -8.91601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39278e+04 -1.50510e+04 -1.22972e+05 3.08776e+04 -9.20948e+04 Temperature Pressure (bar) Constr. rmsd 3.02419e+02 3.15952e+01 2.07097e-04 DD step 152974999 load imb.: force 22.2% Step Time Lambda 152975000 3059500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26482e+03 1.15544e+04 9.19165e+00 6.22361e+01 -8.96129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36031e+04 -1.49972e+04 -1.23323e+05 3.04462e+04 -9.28765e+04 Temperature Pressure (bar) Constr. rmsd 2.98193e+02 5.73949e+01 1.90580e-04 DD step 152979999 load imb.: force 22.5% Step Time Lambda 152980000 3059600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17653e+03 1.17386e+04 1.69926e+01 5.58069e+01 -8.96121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35923e+04 -1.49776e+04 -1.23194e+05 3.06013e+04 -9.25929e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 7.06858e+01 1.90095e-04 DD step 152984999 load imb.: force 23.4% Step Time Lambda 152985000 3059700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97689e+03 1.17927e+04 9.85438e+00 5.94474e+01 -8.87919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42993e+04 -1.50863e+04 -1.23339e+05 3.00288e+04 -9.33098e+04 Temperature Pressure (bar) Constr. rmsd 2.94105e+02 -1.81222e+01 1.83843e-04 DD step 152989999 load imb.: force 24.6% Step Time Lambda 152990000 3059800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91685e+03 1.18195e+04 7.78011e+00 7.71009e+01 -8.91399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38684e+04 -1.48188e+04 -1.23006e+05 3.04278e+04 -9.25780e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -1.01939e+02 1.86319e-04 DD step 152994999 load imb.: force 26.4% Step Time Lambda 152995000 3059900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96823e+03 1.19428e+04 1.40273e+01 6.00167e+01 -8.93870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41566e+04 -1.49726e+04 -1.23531e+05 3.09409e+04 -9.25902e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 1.12805e+02 2.02194e-04 DD step 152999999 load imb.: force 20.3% Step Time Lambda 153000000 3060000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98133e+03 1.19822e+04 1.59784e+01 8.24948e+01 -8.91107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38294e+04 -1.49847e+04 -1.22863e+05 3.04759e+04 -9.23871e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 4.20456e+01 1.99598e-04 DD step 153004999 load imb.: force 20.5% Step Time Lambda 153005000 3060100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21324e+03 1.19599e+04 2.05365e+01 3.94570e+01 -8.93789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38286e+04 -1.48803e+04 -1.22855e+05 3.02350e+04 -9.26197e+04 Temperature Pressure (bar) Constr. rmsd 2.96125e+02 7.77379e+01 1.97515e-04 DD step 153009999 load imb.: force 21.1% Step Time Lambda 153010000 3060200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18479e+03 1.18178e+04 2.37298e+01 7.26732e+01 -8.91963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37140e+04 -1.50992e+04 -1.22911e+05 3.10911e+04 -9.18194e+04 Temperature Pressure (bar) Constr. rmsd 3.04510e+02 6.07170e+01 2.05673e-04 DD step 153014999 load imb.: force 27.0% Step Time Lambda 153015000 3060300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98455e+03 1.18628e+04 2.29520e+01 7.91532e+01 -8.85354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41322e+04 -1.49317e+04 -1.22650e+05 3.06085e+04 -9.20413e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 1.88967e+01 1.80267e-04 DD step 153019999 load imb.: force 20.6% Step Time Lambda 153020000 3060400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04779e+03 1.18936e+04 1.98620e+01 7.19196e+01 -8.97804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36622e+04 -1.50872e+04 -1.23497e+05 3.09185e+04 -9.25781e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 -2.34338e+01 2.07208e-04 DD step 153024999 load imb.: force 22.6% Step Time Lambda 153025000 3060500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08878e+03 1.20722e+04 1.52984e+01 4.50563e+01 -8.89699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41570e+04 -1.51577e+04 -1.23063e+05 3.08581e+04 -9.22051e+04 Temperature Pressure (bar) Constr. rmsd 3.02227e+02 5.58183e+01 2.05347e-04 DD step 153029999 load imb.: force 23.8% Step Time Lambda 153030000 3060600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00516e+03 1.21047e+04 1.72598e+01 6.35867e+01 -8.91571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.51193e+04 -1.23517e+05 3.07922e+04 -9.27244e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -6.30881e+00 1.95984e-04 DD step 153034999 load imb.: force 22.0% Step Time Lambda 153035000 3060700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12400e+03 1.19255e+04 3.02834e+01 6.85553e+01 -8.98766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36110e+04 -1.50355e+04 -1.23375e+05 3.06254e+04 -9.27493e+04 Temperature Pressure (bar) Constr. rmsd 2.99949e+02 -4.02215e+01 1.99105e-04 DD step 153039999 load imb.: force 22.8% Step Time Lambda 153040000 3060800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96976e+03 1.18536e+04 1.57777e+01 5.04702e+01 -8.95377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36474e+04 -1.49058e+04 -1.23201e+05 3.04416e+04 -9.27597e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 -9.61119e+00 1.97972e-04 DD step 153044999 load imb.: force 23.8% Step Time Lambda 153045000 3060900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99373e+03 1.18604e+04 1.77726e+01 6.93515e+01 -8.97370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38756e+04 -1.49513e+04 -1.23623e+05 3.06427e+04 -9.29800e+04 Temperature Pressure (bar) Constr. rmsd 3.00118e+02 8.24136e+01 1.92274e-04 DD step 153049999 load imb.: force 22.6% Step Time Lambda 153050000 3061000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22216e+03 1.19856e+04 4.54418e+00 7.10357e+01 -8.93977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44536e+04 -1.52590e+04 -1.23827e+05 3.08811e+04 -9.29459e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 -6.48534e+01 1.97289e-04 DD step 153054999 load imb.: force 25.5% Step Time Lambda 153055000 3061100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95313e+03 1.21117e+04 1.86228e+01 7.70303e+01 -8.90695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37400e+04 -1.50838e+04 -1.22733e+05 3.06592e+04 -9.20737e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 -4.86022e+01 1.99891e-04 DD step 153059999 load imb.: force 21.6% Step Time Lambda 153060000 3061200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13614e+03 1.19463e+04 1.83232e+01 5.14333e+01 -8.94335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43954e+04 -1.50119e+04 -1.23689e+05 3.01425e+04 -9.35461e+04 Temperature Pressure (bar) Constr. rmsd 2.95219e+02 8.68563e+01 1.95807e-04 DD step 153064999 load imb.: force 24.0% Step Time Lambda 153065000 3061300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12811e+03 1.21318e+04 1.38522e+01 8.73547e+01 -8.92375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40321e+04 -1.50143e+04 -1.22923e+05 3.06142e+04 -9.23086e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 3.63918e+01 2.09591e-04 DD step 153069999 load imb.: force 25.4% Step Time Lambda 153070000 3061400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96987e+03 1.18024e+04 1.90007e+01 7.10715e+01 -8.94546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44421e+04 -1.50017e+04 -1.24036e+05 3.09198e+04 -9.31163e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 3.61680e+01 1.99492e-04 DD step 153074999 load imb.: force 28.0% Step Time Lambda 153075000 3061500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94851e+03 1.20308e+04 1.03196e+01 5.89044e+01 -8.90604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37763e+04 -1.50749e+04 -1.22863e+05 3.08007e+04 -9.20624e+04 Temperature Pressure (bar) Constr. rmsd 3.01665e+02 5.98959e+01 2.03876e-04 DD step 153079999 load imb.: force 22.1% Step Time Lambda 153080000 3061600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89093e+03 1.20577e+04 2.80125e+01 6.20237e+01 -8.93395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39689e+04 -1.49809e+04 -1.23251e+05 3.06892e+04 -9.25614e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 9.21128e+00 1.99306e-04 DD step 153084999 load imb.: force 20.7% Step Time Lambda 153085000 3061700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04920e+03 1.19691e+04 1.07367e+01 7.41369e+01 -8.89261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42163e+04 -1.51650e+04 -1.23204e+05 3.08403e+04 -9.23639e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 7.33776e+01 2.03477e-04 DD step 153089999 load imb.: force 20.3% Step Time Lambda 153090000 3061800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18272e+03 1.18596e+04 4.06147e+01 5.27159e+01 -8.98901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41046e+04 -1.50828e+04 -1.23942e+05 2.99959e+04 -9.39460e+04 Temperature Pressure (bar) Constr. rmsd 2.93783e+02 1.61926e+01 1.89390e-04 DD step 153094999 load imb.: force 23.2% Step Time Lambda 153095000 3061900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85135e+03 1.18517e+04 3.44994e+01 5.41318e+01 -8.93824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.49644e+04 -1.23613e+05 2.99399e+04 -9.36731e+04 Temperature Pressure (bar) Constr. rmsd 2.93234e+02 -5.15146e+01 1.92903e-04 DD step 153099999 load imb.: force 26.2% Step Time Lambda 153100000 3062000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94418e+03 1.20095e+04 2.61094e+01 7.60615e+01 -8.95491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38886e+04 -1.51255e+04 -1.23507e+05 3.10366e+04 -9.24708e+04 Temperature Pressure (bar) Constr. rmsd 3.03976e+02 1.70832e+01 1.88964e-04 DD step 153104999 load imb.: force 20.0% Step Time Lambda 153105000 3062100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93817e+03 1.18719e+04 9.82589e+00 7.97182e+01 -8.92126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38376e+04 -1.50255e+04 -1.23176e+05 3.09059e+04 -9.22702e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 -7.66786e+01 1.86552e-04 DD step 153109999 load imb.: force 23.0% Step Time Lambda 153110000 3062200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94378e+03 1.18777e+04 2.73216e+01 6.01472e+01 -8.96029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39132e+04 -1.49413e+04 -1.23548e+05 3.08687e+04 -9.26797e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 -3.09879e+01 2.03081e-04 DD step 153114999 load imb.: force 21.5% Step Time Lambda 153115000 3062300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83705e+03 1.18402e+04 1.67245e+01 6.14435e+01 -8.94397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39607e+04 -1.49792e+04 -1.23624e+05 3.06037e+04 -9.30204e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -1.29818e+01 1.92176e-04 DD step 153119999 load imb.: force 20.9% Step Time Lambda 153120000 3062400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06107e+03 1.21069e+04 1.50862e+01 5.78085e+01 -8.93063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43681e+04 -1.51770e+04 -1.23611e+05 3.04225e+04 -9.31881e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -5.18959e+00 1.91804e-04 DD step 153124999 load imb.: force 25.1% Step Time Lambda 153125000 3062500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02467e+03 1.19273e+04 8.50191e+00 5.67290e+01 -8.92108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36983e+04 -1.49960e+04 -1.22888e+05 3.03650e+04 -9.25229e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 1.00251e+02 1.99728e-04 DD step 153129999 load imb.: force 23.9% Step Time Lambda 153130000 3062600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90708e+03 1.18875e+04 1.03721e+01 4.50350e+01 -8.87108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44240e+04 -1.50882e+04 -1.23373e+05 3.03822e+04 -9.29908e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 -3.80707e+01 1.93780e-04 DD step 153134999 load imb.: force 22.8% Step Time Lambda 153135000 3062700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10477e+03 1.18840e+04 1.37358e+01 8.50364e+01 -8.89465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40912e+04 -1.49753e+04 -1.22925e+05 3.07660e+04 -9.21594e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 6.65694e+01 2.19562e-04 DD step 153139999 load imb.: force 21.7% Step Time Lambda 153140000 3062800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14632e+03 1.19120e+04 3.52859e+01 1.01462e+02 -8.97784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38290e+04 -1.51204e+04 -1.23533e+05 3.05248e+04 -9.30079e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 8.71287e+01 2.17559e-04 DD step 153144999 load imb.: force 20.8% Step Time Lambda 153145000 3062900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05539e+03 1.18657e+04 1.36963e+01 5.12266e+01 -8.89769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40618e+04 -1.50363e+04 -1.23089e+05 3.01092e+04 -9.29799e+04 Temperature Pressure (bar) Constr. rmsd 2.94893e+02 -1.68284e+01 2.03288e-04 DD step 153149999 load imb.: force 22.9% Step Time Lambda 153150000 3063000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01496e+03 1.19754e+04 9.74070e+00 4.47979e+01 -8.90272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40413e+04 -1.51007e+04 -1.23124e+05 3.09566e+04 -9.21677e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 -2.22375e+01 2.03670e-04 DD step 153154999 load imb.: force 27.4% Step Time Lambda 153155000 3063100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08840e+03 1.15772e+04 9.80076e+00 5.16517e+01 -8.99575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34581e+04 -1.48886e+04 -1.23577e+05 3.06294e+04 -9.29478e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -1.04289e+01 1.91354e-04 DD step 153159999 load imb.: force 19.2% Step Time Lambda 153160000 3063200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05390e+03 1.17766e+04 7.07247e+00 4.98096e+01 -8.97875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36093e+04 -1.50625e+04 -1.23572e+05 3.03621e+04 -9.32098e+04 Temperature Pressure (bar) Constr. rmsd 2.97369e+02 -5.52055e+01 2.04741e-04 DD step 153164999 load imb.: force 23.3% Step Time Lambda 153165000 3063300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04872e+03 1.20179e+04 8.05011e+00 6.02490e+01 -8.99980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45945e+04 -1.51451e+04 -1.24603e+05 3.04550e+04 -9.41477e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 6.51042e+01 2.03752e-04 DD step 153169999 load imb.: force 20.4% Step Time Lambda 153170000 3063400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04327e+03 1.16329e+04 1.23528e+01 5.94148e+01 -8.92492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29656e+04 -1.47977e+04 -1.22265e+05 3.05982e+04 -9.16663e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -3.02100e+01 1.96335e-04 DD step 153174999 load imb.: force 23.1% Step Time Lambda 153175000 3063500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97288e+03 1.18495e+04 2.14477e+01 6.12295e+01 -8.87451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44002e+04 -1.49483e+04 -1.23188e+05 3.03625e+04 -9.28260e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 4.50354e+01 1.93397e-04 DD step 153179999 load imb.: force 19.9% Step Time Lambda 153180000 3063600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98412e+03 1.18727e+04 1.69375e+01 5.41368e+01 -8.94074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40447e+04 -1.50291e+04 -1.23553e+05 3.05626e+04 -9.29906e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 -2.99193e+01 1.98644e-04 DD step 153184999 load imb.: force 24.6% Step Time Lambda 153185000 3063700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21046e+03 1.18902e+04 1.01894e+01 4.25378e+01 -8.91323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42035e+04 -1.51299e+04 -1.23312e+05 3.05815e+04 -9.27308e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 -9.00687e+01 1.90820e-04 DD step 153189999 load imb.: force 24.6% Step Time Lambda 153190000 3063800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96055e+03 1.18968e+04 1.59725e+01 6.45335e+01 -8.91865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35415e+04 -1.48327e+04 -1.22623e+05 3.12095e+04 -9.14133e+04 Temperature Pressure (bar) Constr. rmsd 3.05669e+02 1.79860e+01 2.01566e-04 Writing checkpoint, step 153194485 at Tue Apr 7 00:04:14 2015 DD step 153194999 load imb.: force 22.7% Step Time Lambda 153195000 3063900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18782e+03 1.15497e+04 1.82359e+01 5.50610e+01 -8.96920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31753e+04 -1.48930e+04 -1.22950e+05 3.08733e+04 -9.20762e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 2.93595e+01 1.93222e-04 DD step 153199999 load imb.: force 24.4% Step Time Lambda 153200000 3064000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24495e+03 1.17642e+04 9.70861e+00 6.68637e+01 -8.92904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42319e+04 -1.52066e+04 -1.23643e+05 3.09239e+04 -9.27193e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 1.30052e+01 1.95587e-04 DD step 153204999 load imb.: force 21.8% Step Time Lambda 153205000 3064100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21367e+03 1.19223e+04 1.33222e+01 5.98872e+01 -8.98172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41090e+04 -1.51107e+04 -1.23828e+05 3.00912e+04 -9.37364e+04 Temperature Pressure (bar) Constr. rmsd 2.94717e+02 1.56486e+01 1.95242e-04 DD step 153209999 load imb.: force 20.3% Step Time Lambda 153210000 3064200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02577e+03 1.17652e+04 2.43205e+01 5.20456e+01 -8.98430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40316e+04 -1.50542e+04 -1.24061e+05 3.07685e+04 -9.32929e+04 Temperature Pressure (bar) Constr. rmsd 3.01350e+02 6.36473e+01 1.96610e-04 DD step 153214999 load imb.: force 21.0% Step Time Lambda 153215000 3064300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23050e+03 1.18451e+04 4.76445e+00 6.03698e+01 -8.91888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41352e+04 -1.50072e+04 -1.23191e+05 3.10306e+04 -9.21599e+04 Temperature Pressure (bar) Constr. rmsd 3.03917e+02 3.45788e+01 2.00419e-04 DD step 153219999 load imb.: force 23.1% Step Time Lambda 153220000 3064400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97546e+03 1.17988e+04 1.25692e+01 6.37188e+01 -8.94107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39720e+04 -1.49990e+04 -1.23531e+05 3.04439e+04 -9.30873e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 3.66519e+00 1.90831e-04 DD step 153224999 load imb.: force 21.6% Step Time Lambda 153225000 3064500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11945e+03 1.19556e+04 1.92117e+01 6.66303e+01 -8.93106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40974e+04 -1.50573e+04 -1.23304e+05 3.05986e+04 -9.27058e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 1.90588e+01 1.97930e-04 DD step 153229999 load imb.: force 22.6% Step Time Lambda 153230000 3064600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17785e+03 1.16570e+04 1.97787e+01 7.52511e+01 -8.98492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36193e+04 -1.49018e+04 -1.23440e+05 3.06972e+04 -9.27432e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -7.29379e+00 1.91656e-04 DD step 153234999 load imb.: force 23.8% Step Time Lambda 153235000 3064700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07117e+03 1.19272e+04 1.21040e+01 5.78705e+01 -8.90488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40166e+04 -1.49837e+04 -1.22981e+05 3.05630e+04 -9.24179e+04 Temperature Pressure (bar) Constr. rmsd 2.99337e+02 9.90312e+01 2.01532e-04 DD step 153239999 load imb.: force 22.0% Step Time Lambda 153240000 3064800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14867e+03 1.19430e+04 1.60973e+01 5.25574e+01 -8.92228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42512e+04 -1.50832e+04 -1.23397e+05 3.06946e+04 -9.27023e+04 Temperature Pressure (bar) Constr. rmsd 3.00626e+02 7.17106e+01 1.89089e-04 DD step 153244999 load imb.: force 22.9% Step Time Lambda 153245000 3064900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98553e+03 1.17310e+04 2.57564e+01 4.65718e+01 -8.92743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35673e+04 -1.48932e+04 -1.22946e+05 3.04634e+04 -9.24826e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 -9.17285e+00 2.02159e-04 DD step 153249999 load imb.: force 24.1% Step Time Lambda 153250000 3065000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05679e+03 1.18204e+04 2.95971e+01 5.67447e+01 -8.97440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32991e+04 -1.50347e+04 -1.23114e+05 3.05929e+04 -9.25213e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 1.87194e+01 1.91641e-04 DD step 153254999 load imb.: force 23.6% Step Time Lambda 153255000 3065100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19045e+03 1.19410e+04 1.10245e+01 5.01257e+01 -8.93302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42473e+04 -1.50587e+04 -1.23444e+05 3.06596e+04 -9.27840e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 1.11066e+01 2.05688e-04 DD step 153259999 load imb.: force 18.0% Step Time Lambda 153260000 3065200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22376e+03 1.18936e+04 1.27633e+01 7.34422e+01 -8.98514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39983e+04 -1.51206e+04 -1.23767e+05 3.06077e+04 -9.31590e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 4.71393e+01 1.96352e-04 DD step 153264999 load imb.: force 23.8% Step Time Lambda 153265000 3065300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05964e+03 1.18490e+04 1.78228e+01 4.15881e+01 -8.92692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46808e+04 -1.50278e+04 -1.24010e+05 3.04665e+04 -9.35432e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 4.42108e+01 1.93806e-04 DD step 153269999 load imb.: force 23.9% Step Time Lambda 153270000 3065400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92276e+03 1.19152e+04 8.56456e+00 4.50569e+01 -8.87806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45765e+04 -1.50501e+04 -1.23516e+05 3.04855e+04 -9.30302e+04 Temperature Pressure (bar) Constr. rmsd 2.98578e+02 -5.87176e+01 1.84940e-04 DD step 153274999 load imb.: force 21.3% Step Time Lambda 153275000 3065500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91155e+03 1.17572e+04 1.45870e+01 6.40367e+01 -8.90097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35514e+04 -1.49992e+04 -1.22813e+05 3.05913e+04 -9.22216e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 -7.20914e+01 1.97956e-04 DD step 153279999 load imb.: force 19.3% Step Time Lambda 153280000 3065600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78187e+03 1.18497e+04 2.38975e+01 6.15714e+01 -8.91625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40440e+04 -1.48217e+04 -1.23311e+05 3.05054e+04 -9.28057e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 4.80685e+01 1.95894e-04 DD step 153284999 load imb.: force 20.8% Step Time Lambda 153285000 3065700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13081e+03 1.21886e+04 9.16099e+00 6.28183e+01 -8.94568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40561e+04 -1.51869e+04 -1.23308e+05 3.07687e+04 -9.25398e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 3.83889e+01 1.99238e-04 DD step 153289999 load imb.: force 24.0% Step Time Lambda 153290000 3065800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28442e+03 1.18204e+04 2.28934e+01 6.37957e+01 -8.91496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39158e+04 -1.50942e+04 -1.22968e+05 3.10786e+04 -9.18895e+04 Temperature Pressure (bar) Constr. rmsd 3.04387e+02 -5.18032e+01 2.05615e-04 DD step 153294999 load imb.: force 20.2% Step Time Lambda 153295000 3065900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20445e+03 1.18566e+04 1.27127e+01 6.09438e+01 -8.91529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39734e+04 -1.50389e+04 -1.23031e+05 3.07498e+04 -9.22807e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 -9.98645e+00 1.99819e-04 DD step 153299999 load imb.: force 21.4% Step Time Lambda 153300000 3066000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15515e+03 1.17604e+04 2.32095e+01 6.47344e+01 -8.93591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37291e+04 -1.49671e+04 -1.23052e+05 3.07488e+04 -9.23030e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 -2.25980e+01 2.10250e-04 DD step 153304999 load imb.: force 20.7% Step Time Lambda 153305000 3066100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12219e+03 1.20232e+04 8.56481e+00 6.65967e+01 -8.89800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49415e+04 -1.51716e+04 -1.23872e+05 3.10078e+04 -9.28646e+04 Temperature Pressure (bar) Constr. rmsd 3.03694e+02 2.27639e+01 2.04845e-04 DD step 153309999 load imb.: force 24.2% Step Time Lambda 153310000 3066200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96056e+03 1.19799e+04 1.33439e+01 5.62797e+01 -8.88480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33478e+04 -1.48067e+04 -1.21992e+05 3.02797e+04 -9.17128e+04 Temperature Pressure (bar) Constr. rmsd 2.96562e+02 2.28366e+01 1.93905e-04 DD step 153314999 load imb.: force 24.2% Step Time Lambda 153315000 3066300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97962e+03 1.20742e+04 1.60751e+01 6.59631e+01 -8.98432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46083e+04 -1.50679e+04 -1.24384e+05 3.02614e+04 -9.41221e+04 Temperature Pressure (bar) Constr. rmsd 2.96384e+02 9.53491e+01 1.98720e-04 DD step 153319999 load imb.: force 21.8% Step Time Lambda 153320000 3066400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06468e+03 1.19193e+04 2.10387e+01 6.13628e+01 -8.90928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39672e+04 -1.51414e+04 -1.23135e+05 3.04887e+04 -9.26463e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 -1.01043e+02 1.92155e-04 DD step 153324999 load imb.: force 26.3% Step Time Lambda 153325000 3066500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89249e+03 1.17226e+04 2.56033e+01 4.92481e+01 -8.91737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.49858e+04 -1.23527e+05 3.04348e+04 -9.30925e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 6.79456e+01 1.84982e-04 DD step 153329999 load imb.: force 21.9% Step Time Lambda 153330000 3066600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16963e+03 1.22339e+04 2.37117e+01 6.90865e+01 -8.89483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44839e+04 -1.53560e+04 -1.23292e+05 3.04178e+04 -9.28741e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 -8.55340e+00 2.00675e-04 DD step 153334999 load imb.: force 23.5% Step Time Lambda 153335000 3066700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91970e+03 1.21066e+04 2.46176e+01 5.61287e+01 -8.91749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40708e+04 -1.50930e+04 -1.23232e+05 3.04037e+04 -9.28280e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 -2.17966e+01 1.98831e-04 DD step 153339999 load imb.: force 21.6% Step Time Lambda 153340000 3066800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81252e+03 1.19259e+04 2.30960e+01 5.68804e+01 -8.91831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37812e+04 -1.49482e+04 -1.23094e+05 3.06122e+04 -9.24819e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 1.29935e+00 1.94929e-04 DD step 153344999 load imb.: force 21.6% Step Time Lambda 153345000 3066900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02809e+03 1.17175e+04 1.29580e+01 6.86522e+01 -8.90636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40273e+04 -1.50026e+04 -1.23266e+05 3.08494e+04 -9.24169e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 -4.75631e+01 1.91867e-04 DD step 153349999 load imb.: force 22.8% Step Time Lambda 153350000 3067000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06770e+03 1.19002e+04 1.85467e+01 6.74247e+01 -8.89568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36138e+04 -1.50043e+04 -1.22521e+05 3.03781e+04 -9.21429e+04 Temperature Pressure (bar) Constr. rmsd 2.97526e+02 -1.89924e+01 1.86631e-04 DD step 153354999 load imb.: force 24.6% Step Time Lambda 153355000 3067100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01137e+03 1.17391e+04 2.35085e+01 7.06280e+01 -8.90935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36144e+04 -1.50395e+04 -1.22903e+05 3.05388e+04 -9.23640e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 -9.17034e+00 1.92224e-04 DD step 153359999 load imb.: force 21.7% Step Time Lambda 153360000 3067200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00554e+03 1.18593e+04 1.87973e+01 7.17668e+01 -8.93347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36608e+04 -1.49922e+04 -1.23032e+05 3.10017e+04 -9.20305e+04 Temperature Pressure (bar) Constr. rmsd 3.03634e+02 -1.64869e+01 1.97715e-04 DD step 153364999 load imb.: force 23.4% Step Time Lambda 153365000 3067300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09453e+03 1.19944e+04 1.14767e+01 5.38969e+01 -8.93670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40282e+04 -1.50622e+04 -1.23303e+05 3.09909e+04 -9.23123e+04 Temperature Pressure (bar) Constr. rmsd 3.03528e+02 1.46364e+01 1.94640e-04 DD step 153369999 load imb.: force 22.0% Step Time Lambda 153370000 3067400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86560e+03 1.19430e+04 1.96233e+01 6.69795e+01 -8.96150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36802e+04 -1.50333e+04 -1.23433e+05 3.11175e+04 -9.23157e+04 Temperature Pressure (bar) Constr. rmsd 3.04768e+02 5.27253e+01 1.94702e-04 DD step 153374999 load imb.: force 21.6% Step Time Lambda 153375000 3067500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06525e+03 1.19850e+04 1.16985e+01 6.93196e+01 -8.94558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.51454e+04 -1.24030e+05 3.05840e+04 -9.34457e+04 Temperature Pressure (bar) Constr. rmsd 2.99543e+02 -2.86121e+01 2.02175e-04 DD step 153379999 load imb.: force 22.3% Step Time Lambda 153380000 3067600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01304e+03 1.19556e+04 1.76195e+01 6.73739e+01 -8.94399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39678e+04 -1.51765e+04 -1.23531e+05 3.07213e+04 -9.28093e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 -6.82553e+01 1.96182e-04 DD step 153384999 load imb.: force 23.4% Step Time Lambda 153385000 3067700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01463e+03 1.18099e+04 1.39823e+01 5.56679e+01 -8.91893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38649e+04 -1.49178e+04 -1.23078e+05 3.07884e+04 -9.22894e+04 Temperature Pressure (bar) Constr. rmsd 3.01545e+02 6.71168e+01 2.03969e-04 DD step 153389999 load imb.: force 23.5% Step Time Lambda 153390000 3067800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17390e+03 1.18842e+04 1.71590e+01 5.82026e+01 -8.93272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46610e+04 -1.50827e+04 -1.23938e+05 3.03575e+04 -9.35800e+04 Temperature Pressure (bar) Constr. rmsd 2.97325e+02 -2.09313e+01 2.05575e-04 DD step 153394999 load imb.: force 26.1% Step Time Lambda 153395000 3067900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03458e+03 1.21767e+04 2.24766e+01 6.29102e+01 -8.88799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46099e+04 -1.51340e+04 -1.23327e+05 3.06402e+04 -9.26869e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 8.67900e+01 1.84906e-04 DD step 153399999 load imb.: force 21.1% Step Time Lambda 153400000 3068000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04898e+03 1.17183e+04 2.43839e+01 4.33325e+01 -8.95777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32919e+04 -1.49692e+04 -1.23004e+05 3.11989e+04 -9.18048e+04 Temperature Pressure (bar) Constr. rmsd 3.05566e+02 6.10047e-01 2.02024e-04 DD step 153404999 load imb.: force 22.4% Step Time Lambda 153405000 3068100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97139e+03 1.21429e+04 2.82791e+01 5.57768e+01 -8.95738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41563e+04 -1.51222e+04 -1.23654e+05 3.09737e+04 -9.26804e+04 Temperature Pressure (bar) Constr. rmsd 3.03360e+02 8.52121e+00 1.98283e-04 DD step 153409999 load imb.: force 27.4% Step Time Lambda 153410000 3068200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16401e+03 1.19501e+04 1.48862e+01 6.17001e+01 -8.91286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41986e+04 -1.52446e+04 -1.23381e+05 3.09411e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 3.03040e+02 -2.52326e+01 2.00814e-04 DD step 153414999 load imb.: force 23.3% Step Time Lambda 153415000 3068300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20031e+03 1.19173e+04 3.47136e+01 6.11991e+01 -8.91446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43122e+04 -1.51927e+04 -1.23436e+05 2.98848e+04 -9.35512e+04 Temperature Pressure (bar) Constr. rmsd 2.92695e+02 3.74615e+01 1.85713e-04 DD step 153419999 load imb.: force 21.9% Step Time Lambda 153420000 3068400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13189e+03 1.19312e+04 1.70173e+01 9.06061e+01 -8.95238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34550e+04 -1.49861e+04 -1.22794e+05 3.06324e+04 -9.21617e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 -1.38010e+00 2.05097e-04 DD step 153424999 load imb.: force 28.5% Step Time Lambda 153425000 3068500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23697e+03 1.18129e+04 1.52962e+01 7.86295e+01 -8.98850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35469e+04 -1.50260e+04 -1.23314e+05 3.07295e+04 -9.25847e+04 Temperature Pressure (bar) Constr. rmsd 3.00968e+02 -8.71112e+01 1.87362e-04 DD step 153429999 load imb.: force 21.0% Step Time Lambda 153430000 3068600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91788e+03 1.18813e+04 1.41750e+01 5.15045e+01 -8.98224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39838e+04 -1.49063e+04 -1.23848e+05 3.06165e+04 -9.32312e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 3.83883e+01 1.95446e-04 DD step 153434999 load imb.: force 22.4% Step Time Lambda 153435000 3068700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98500e+03 1.19794e+04 1.26850e+01 6.71088e+01 -8.95813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42263e+04 -1.49832e+04 -1.23747e+05 3.03292e+04 -9.34174e+04 Temperature Pressure (bar) Constr. rmsd 2.97048e+02 7.98506e+01 1.87515e-04 DD step 153439999 load imb.: force 22.1% Step Time Lambda 153440000 3068800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83194e+03 1.18426e+04 1.10761e+01 4.94307e+01 -8.90757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40543e+04 -1.49933e+04 -1.23388e+05 3.09625e+04 -9.24257e+04 Temperature Pressure (bar) Constr. rmsd 3.03250e+02 4.79665e+01 2.13043e-04 DD step 153444999 load imb.: force 20.9% Step Time Lambda 153445000 3068900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15521e+03 1.20051e+04 1.33052e+01 5.92004e+01 -8.91999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38823e+04 -1.52404e+04 -1.23090e+05 3.12841e+04 -9.18057e+04 Temperature Pressure (bar) Constr. rmsd 3.06400e+02 -6.29370e+01 2.00987e-04 DD step 153449999 load imb.: force 22.8% Step Time Lambda 153450000 3069000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14191e+03 1.18665e+04 2.69613e+01 5.43434e+01 -8.95037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37553e+04 -1.50625e+04 -1.23232e+05 3.03020e+04 -9.29298e+04 Temperature Pressure (bar) Constr. rmsd 2.96781e+02 -1.07991e+02 1.93206e-04 DD step 153454999 load imb.: force 19.1% Step Time Lambda 153455000 3069100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88241e+03 1.17591e+04 1.40438e+01 7.10104e+01 -8.90701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39810e+04 -1.48847e+04 -1.23209e+05 3.11874e+04 -9.20218e+04 Temperature Pressure (bar) Constr. rmsd 3.05453e+02 9.83278e+01 2.00752e-04 DD step 153459999 load imb.: force 24.8% Step Time Lambda 153460000 3069200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32732e+03 1.18725e+04 1.53217e+01 4.36128e+01 -8.96514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38066e+04 -1.51739e+04 -1.23373e+05 3.04673e+04 -9.29060e+04 Temperature Pressure (bar) Constr. rmsd 2.98400e+02 1.56881e+01 1.90349e-04 DD step 153464999 load imb.: force 23.3% Step Time Lambda 153465000 3069300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05566e+03 1.20750e+04 9.28219e+00 6.57355e+01 -8.91875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40489e+04 -1.51098e+04 -1.23141e+05 3.04872e+04 -9.26533e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 -6.32938e+00 1.96292e-04 DD step 153469999 load imb.: force 20.4% Step Time Lambda 153470000 3069400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05369e+03 1.22233e+04 1.45215e+01 4.71843e+01 -8.93750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45353e+04 -1.52208e+04 -1.23792e+05 3.01899e+04 -9.36024e+04 Temperature Pressure (bar) Constr. rmsd 2.95683e+02 -7.81097e+01 1.87431e-04 DD step 153474999 load imb.: force 26.3% Step Time Lambda 153475000 3069500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14244e+03 1.19116e+04 1.46325e+01 7.38719e+01 -8.89811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39995e+04 -1.51049e+04 -1.22943e+05 3.09164e+04 -9.20266e+04 Temperature Pressure (bar) Constr. rmsd 3.02798e+02 3.63445e+01 1.94869e-04 DD step 153479999 load imb.: force 21.5% Step Time Lambda 153480000 3069600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04644e+03 1.19598e+04 8.12295e+00 4.99774e+01 -8.93451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35070e+04 -1.50388e+04 -1.22827e+05 3.06155e+04 -9.22111e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 1.28069e+01 1.89535e-04 DD step 153484999 load imb.: force 22.6% Step Time Lambda 153485000 3069700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93879e+03 1.21473e+04 2.11093e+01 4.94181e+01 -8.91731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42011e+04 -1.50801e+04 -1.23298e+05 3.06456e+04 -9.26520e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 -1.59947e+00 1.96273e-04 DD step 153489999 load imb.: force 21.1% Step Time Lambda 153490000 3069800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90505e+03 1.22073e+04 3.08659e+01 5.93503e+01 -8.91257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39234e+04 -1.50404e+04 -1.22887e+05 3.12461e+04 -9.16408e+04 Temperature Pressure (bar) Constr. rmsd 3.06028e+02 4.56362e+01 2.07055e-04 DD step 153494999 load imb.: force 25.7% Step Time Lambda 153495000 3069900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08227e+03 1.21573e+04 1.37617e+01 6.43593e+01 -8.99238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39442e+04 -1.50632e+04 -1.23614e+05 3.04885e+04 -9.31250e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 3.68960e+01 1.98564e-04 DD step 153499999 load imb.: force 23.3% Step Time Lambda 153500000 3070000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05429e+03 1.19256e+04 2.23954e+01 5.34000e+01 -8.94719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45247e+04 -1.50888e+04 -1.24030e+05 3.08973e+04 -9.31324e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 -1.52786e+01 1.95449e-04 DD step 153504999 load imb.: force 23.6% Step Time Lambda 153505000 3070100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97423e+03 1.19140e+04 1.54996e+01 4.13302e+01 -8.87586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40717e+04 -1.49574e+04 -1.22843e+05 3.07567e+04 -9.20860e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 -7.74443e+00 2.01354e-04 DD step 153509999 load imb.: force 25.3% Step Time Lambda 153510000 3070200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84909e+03 1.18831e+04 1.04817e+01 5.39595e+01 -8.89526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37823e+04 -1.50672e+04 -1.23006e+05 3.05885e+04 -9.24170e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -5.65126e+01 1.88203e-04 DD step 153514999 load imb.: force 25.0% Step Time Lambda 153515000 3070300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05709e+03 1.18098e+04 6.93497e+00 5.27707e+01 -8.91261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39008e+04 -1.49049e+04 -1.23005e+05 3.09789e+04 -9.20263e+04 Temperature Pressure (bar) Constr. rmsd 3.03410e+02 5.08765e+01 2.06364e-04 DD step 153519999 load imb.: force 23.3% Step Time Lambda 153520000 3070400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13272e+03 1.18547e+04 2.31069e+01 6.11415e+01 -8.93374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38697e+04 -1.50451e+04 -1.23181e+05 3.07586e+04 -9.24220e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 -4.12144e+01 2.03447e-04 DD step 153524999 load imb.: force 18.6% Step Time Lambda 153525000 3070500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84874e+03 1.18601e+04 1.17093e+01 7.03285e+01 -8.95742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37128e+04 -1.47657e+04 -1.23262e+05 3.05009e+04 -9.27610e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 -3.23128e+01 1.93367e-04 DD step 153529999 load imb.: force 21.6% Step Time Lambda 153530000 3070600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16085e+03 1.19208e+04 1.99217e+01 5.30537e+01 -8.94078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44509e+04 -1.51750e+04 -1.23879e+05 3.10353e+04 -9.28438e+04 Temperature Pressure (bar) Constr. rmsd 3.03963e+02 6.80231e+01 2.06017e-04 DD step 153534999 load imb.: force 23.9% Step Time Lambda 153535000 3070700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07607e+03 1.19087e+04 9.54552e+00 6.55326e+01 -8.90419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42877e+04 -1.50455e+04 -1.23315e+05 3.05315e+04 -9.27838e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 2.09696e+01 1.94272e-04 DD step 153539999 load imb.: force 22.4% Step Time Lambda 153540000 3070800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99140e+03 1.18186e+04 1.59715e+01 4.52102e+01 -8.90242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33636e+04 -1.48270e+04 -1.22344e+05 3.03564e+04 -9.19872e+04 Temperature Pressure (bar) Constr. rmsd 2.97314e+02 -2.03836e+01 1.98887e-04 DD step 153544999 load imb.: force 21.5% Step Time Lambda 153545000 3070900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03352e+03 1.17871e+04 1.51345e+01 5.04607e+01 -8.91471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41586e+04 -1.50653e+04 -1.23485e+05 3.10305e+04 -9.24542e+04 Temperature Pressure (bar) Constr. rmsd 3.03916e+02 -4.52851e+01 2.03002e-04 DD step 153549999 load imb.: force 20.1% Step Time Lambda 153550000 3071000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02417e+03 1.19333e+04 1.56086e+01 6.26283e+01 -8.97086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40014e+04 -1.50838e+04 -1.23758e+05 3.00572e+04 -9.37009e+04 Temperature Pressure (bar) Constr. rmsd 2.94383e+02 -9.59320e+01 1.95323e-04 DD step 153554999 load imb.: force 22.0% Step Time Lambda 153555000 3071100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96036e+03 1.18978e+04 2.07924e+01 5.72569e+01 -8.96084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36240e+04 -1.49588e+04 -1.23255e+05 3.05642e+04 -9.26909e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 -6.18218e+00 2.06056e-04 DD step 153559999 load imb.: force 23.0% Step Time Lambda 153560000 3071200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20549e+03 1.18178e+04 1.03417e+01 5.65864e+01 -8.90324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38147e+04 -1.51154e+04 -1.22872e+05 3.10033e+04 -9.18689e+04 Temperature Pressure (bar) Constr. rmsd 3.03650e+02 -6.60638e+01 1.99115e-04 DD step 153564999 load imb.: force 20.3% Step Time Lambda 153565000 3071300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02118e+03 1.18767e+04 3.19363e+01 7.15153e+01 -8.90992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39646e+04 -1.50773e+04 -1.23140e+05 3.08877e+04 -9.22521e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 4.65190e+01 1.94814e-04 DD step 153569999 load imb.: force 22.2% Step Time Lambda 153570000 3071400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06397e+03 1.17179e+04 1.81394e+01 4.99650e+01 -8.95440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40280e+04 -1.49573e+04 -1.23679e+05 3.11420e+04 -9.25375e+04 Temperature Pressure (bar) Constr. rmsd 3.05008e+02 7.55692e+01 2.12243e-04 DD step 153574999 load imb.: force 22.2% Step Time Lambda 153575000 3071500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09354e+03 1.16773e+04 3.05358e+01 5.60406e+01 -8.92325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41290e+04 -1.49705e+04 -1.23475e+05 3.06408e+04 -9.28339e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 4.06245e+01 1.98497e-04 DD step 153579999 load imb.: force 20.9% Step Time Lambda 153580000 3071600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05756e+03 1.20590e+04 1.70727e+01 5.46029e+01 -8.91784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40839e+04 -1.50472e+04 -1.23121e+05 3.06785e+04 -9.24427e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 5.57475e+01 2.00415e-04 DD step 153584999 load imb.: force 20.1% Step Time Lambda 153585000 3071700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85606e+03 1.17988e+04 1.42218e+01 6.61375e+01 -8.95879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35233e+04 -1.49294e+04 -1.23305e+05 3.09414e+04 -9.23640e+04 Temperature Pressure (bar) Constr. rmsd 3.03043e+02 -2.12515e+01 2.01335e-04 DD step 153589999 load imb.: force 23.0% Step Time Lambda 153590000 3071800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16201e+03 1.18930e+04 1.69760e+01 4.94418e+01 -8.95529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31948e+04 -1.50521e+04 -1.22678e+05 3.09908e+04 -9.16876e+04 Temperature Pressure (bar) Constr. rmsd 3.03527e+02 -5.00985e+01 1.94777e-04 DD step 153594999 load imb.: force 21.6% Step Time Lambda 153595000 3071900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02714e+03 1.22303e+04 2.30985e+01 6.54697e+01 -8.86865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43178e+04 -1.52332e+04 -1.22892e+05 3.07520e+04 -9.21396e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 4.46303e+01 1.95761e-04 DD step 153599999 load imb.: force 27.2% Step Time Lambda 153600000 3072000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20535e+03 1.18876e+04 2.07907e+01 4.51898e+01 -8.95446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50721e+04 -1.51748e+04 -1.24633e+05 3.08948e+04 -9.37379e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 9.05213e+01 2.15162e-04 DD step 153604999 load imb.: force 24.7% Step Time Lambda 153605000 3072100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01353e+03 1.19488e+04 2.06158e+01 7.04599e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42218e+04 -1.51169e+04 -1.23437e+05 3.08786e+04 -9.25581e+04 Temperature Pressure (bar) Constr. rmsd 3.02428e+02 3.32661e+00 2.01822e-04 DD step 153609999 load imb.: force 21.7% Step Time Lambda 153610000 3072200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16875e+03 1.17626e+04 2.14663e+01 5.64850e+01 -8.93618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36761e+04 -1.50092e+04 -1.23038e+05 3.06634e+04 -9.23744e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 1.02666e+01 1.93195e-04 DD step 153614999 load imb.: force 20.8% Step Time Lambda 153615000 3072300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93586e+03 1.20813e+04 1.95028e+01 5.28939e+01 -8.94095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43703e+04 -1.52434e+04 -1.23934e+05 3.06507e+04 -9.32829e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 -1.64098e+02 1.89561e-04 DD step 153619999 load imb.: force 21.1% Step Time Lambda 153620000 3072400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20993e+03 1.17390e+04 1.40701e+01 5.79753e+01 -8.92106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33534e+04 -1.49596e+04 -1.22503e+05 3.05934e+04 -9.19093e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -7.27324e+01 2.00828e-04 DD step 153624999 load imb.: force 22.8% Step Time Lambda 153625000 3072500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12802e+03 1.19150e+04 3.87594e+01 5.34423e+01 -9.02728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40496e+04 -1.51170e+04 -1.24304e+05 3.07148e+04 -9.35894e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 6.30291e+01 1.87011e-04 DD step 153629999 load imb.: force 23.8% Step Time Lambda 153630000 3072600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00177e+03 1.21238e+04 1.69230e+01 8.43376e+01 -8.87685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43870e+04 -1.52213e+04 -1.23150e+05 3.04993e+04 -9.26506e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 -3.85554e+01 1.98061e-04 DD step 153634999 load imb.: force 22.2% Step Time Lambda 153635000 3072700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12731e+03 1.18389e+04 3.42525e+01 4.64734e+01 -8.94268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36397e+04 -1.51979e+04 -1.23217e+05 3.07899e+04 -9.24276e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 1.13022e+02 1.94077e-04 DD step 153639999 load imb.: force 28.4% Step Time Lambda 153640000 3072800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19471e+03 1.21209e+04 1.27585e+01 7.02389e+01 -8.91563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38286e+04 -1.50927e+04 -1.22679e+05 3.00006e+04 -9.26784e+04 Temperature Pressure (bar) Constr. rmsd 2.93829e+02 1.71414e+00 1.91256e-04 DD step 153644999 load imb.: force 25.4% Step Time Lambda 153645000 3072900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02406e+03 1.19257e+04 3.21967e+01 5.95920e+01 -8.91009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46521e+04 -1.50684e+04 -1.23780e+05 3.00109e+04 -9.37689e+04 Temperature Pressure (bar) Constr. rmsd 2.93930e+02 -7.98736e-01 1.82447e-04 DD step 153649999 load imb.: force 25.4% Step Time Lambda 153650000 3073000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.20157e+04 2.17393e+01 7.07527e+01 -8.93853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41606e+04 -1.51127e+04 -1.23482e+05 3.05146e+04 -9.29674e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 2.58364e+01 1.98189e-04 Writing checkpoint, step 153651110 at Tue Apr 7 00:19:14 2015 DD step 153654999 load imb.: force 22.1% Step Time Lambda 153655000 3073100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10912e+03 1.19661e+04 1.69723e+01 5.95378e+01 -8.93253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36076e+04 -1.49747e+04 -1.22756e+05 3.03911e+04 -9.23648e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 -8.39613e+00 1.90447e-04 DD step 153659999 load imb.: force 22.9% Step Time Lambda 153660000 3073200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28924e+03 1.18615e+04 9.15889e+00 6.26237e+01 -8.94898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37273e+04 -1.50157e+04 -1.23010e+05 3.06014e+04 -9.24088e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 -6.75802e+00 2.04806e-04 DD step 153664999 load imb.: force 19.8% Step Time Lambda 153665000 3073300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07614e+03 1.17676e+04 1.15344e+01 6.73611e+01 -8.90125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34542e+04 -1.49419e+04 -1.22486e+05 3.05916e+04 -9.18943e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 -2.09065e+00 1.99404e-04 DD step 153669999 load imb.: force 23.7% Step Time Lambda 153670000 3073400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82366e+03 1.20709e+04 1.82563e+01 6.11655e+01 -8.86518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45308e+04 -1.50927e+04 -1.23301e+05 3.03304e+04 -9.29710e+04 Temperature Pressure (bar) Constr. rmsd 2.97059e+02 6.02510e+01 2.05168e-04 DD step 153674999 load imb.: force 27.3% Step Time Lambda 153675000 3073500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08208e+03 1.18039e+04 1.35318e+01 5.93885e+01 -8.92735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41743e+04 -1.50888e+04 -1.23578e+05 3.08619e+04 -9.27157e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 1.42892e+01 1.92333e-04 DD step 153679999 load imb.: force 19.5% Step Time Lambda 153680000 3073600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93015e+03 1.18705e+04 9.37334e+00 4.56917e+01 -8.94106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38068e+04 -1.49224e+04 -1.23284e+05 3.06473e+04 -9.26367e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 2.84634e+01 2.02188e-04 DD step 153684999 load imb.: force 22.5% Step Time Lambda 153685000 3073700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96026e+03 1.20389e+04 1.61257e+01 6.03458e+01 -8.93247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.51332e+04 -1.23845e+05 3.07398e+04 -9.31052e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 -6.58341e+01 1.97405e-04 DD step 153689999 load imb.: force 21.8% Step Time Lambda 153690000 3073800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09548e+03 1.19911e+04 1.39315e+01 7.91929e+01 -8.95208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49088e+04 -1.51361e+04 -1.24386e+05 3.05536e+04 -9.38324e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 8.21123e+01 1.90369e-04 DD step 153694999 load imb.: force 20.6% Step Time Lambda 153695000 3073900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94227e+03 1.18567e+04 1.23249e+01 4.24575e+01 -8.93817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42979e+04 -1.49961e+04 -1.23822e+05 3.05122e+04 -9.33099e+04 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 6.78588e+01 1.91798e-04 DD step 153699999 load imb.: force 24.8% Step Time Lambda 153700000 3074000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03742e+03 1.17370e+04 1.02473e+01 4.23550e+01 -8.87822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38757e+04 -1.49748e+04 -1.22806e+05 3.07373e+04 -9.20684e+04 Temperature Pressure (bar) Constr. rmsd 3.01045e+02 4.43312e+01 1.94276e-04 DD step 153704999 load imb.: force 22.9% Step Time Lambda 153705000 3074100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96830e+03 1.21295e+04 2.10611e+01 7.55538e+01 -8.91391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39941e+04 -1.50637e+04 -1.23003e+05 3.09897e+04 -9.20129e+04 Temperature Pressure (bar) Constr. rmsd 3.03517e+02 -1.86934e+01 2.05581e-04 DD step 153709999 load imb.: force 22.8% Step Time Lambda 153710000 3074200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15062e+03 1.19880e+04 1.31532e+01 5.07094e+01 -8.93652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41903e+04 -1.51134e+04 -1.23466e+05 3.07314e+04 -9.27351e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 1.10905e+02 1.87953e-04 DD step 153714999 load imb.: force 20.9% Step Time Lambda 153715000 3074300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75409e+03 1.19142e+04 2.48584e+01 4.24653e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42311e+04 -1.50399e+04 -1.23775e+05 3.04150e+04 -9.33599e+04 Temperature Pressure (bar) Constr. rmsd 2.97888e+02 3.52528e+01 2.04164e-04 DD step 153719999 load imb.: force 20.3% Step Time Lambda 153720000 3074400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09178e+03 1.18778e+04 1.59863e+01 3.64625e+01 -8.96696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41689e+04 -1.50077e+04 -1.23824e+05 3.06675e+04 -9.31566e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -8.84789e+00 1.99116e-04 DD step 153724999 load imb.: force 21.2% Step Time Lambda 153725000 3074500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03960e+03 1.18669e+04 2.84298e+01 4.44839e+01 -8.89864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41135e+04 -1.50290e+04 -1.23149e+05 2.99357e+04 -9.32138e+04 Temperature Pressure (bar) Constr. rmsd 2.93193e+02 5.03014e+00 1.84149e-04 DD step 153729999 load imb.: force 23.2% Step Time Lambda 153730000 3074600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07103e+03 1.16355e+04 3.52953e+01 4.09325e+01 -8.92714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33684e+04 -1.49954e+04 -1.22852e+05 3.07251e+04 -9.21273e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 3.85778e+00 2.03998e-04 DD step 153734999 load imb.: force 22.3% Step Time Lambda 153735000 3074700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14337e+03 1.18872e+04 1.79315e+01 5.98036e+01 -8.91563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45412e+04 -1.50389e+04 -1.23628e+05 3.08767e+04 -9.27515e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 -3.31730e+01 1.97041e-04 DD step 153739999 load imb.: force 20.3% Step Time Lambda 153740000 3074800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20837e+03 1.21020e+04 1.50683e+01 8.41308e+01 -8.95757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43660e+04 -1.51630e+04 -1.23695e+05 3.02243e+04 -9.34708e+04 Temperature Pressure (bar) Constr. rmsd 2.96020e+02 -6.02268e+01 1.88091e-04 DD step 153744999 load imb.: force 19.2% Step Time Lambda 153745000 3074900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97990e+03 1.19448e+04 9.28932e+00 3.40861e+01 -8.87468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42484e+04 -1.50422e+04 -1.23069e+05 3.06898e+04 -9.23795e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 9.29336e+01 1.91976e-04 DD step 153749999 load imb.: force 20.4% Step Time Lambda 153750000 3075000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91580e+03 1.19735e+04 1.94835e+01 3.55843e+01 -8.87081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41441e+04 -1.49898e+04 -1.22898e+05 3.09799e+04 -9.19178e+04 Temperature Pressure (bar) Constr. rmsd 3.03421e+02 5.92355e+01 2.18351e-04 DD step 153754999 load imb.: force 23.4% Step Time Lambda 153755000 3075100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07430e+03 1.19581e+04 2.54902e+01 5.43847e+01 -8.94850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38917e+04 -1.50986e+04 -1.23363e+05 3.09254e+04 -9.24377e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 -4.96071e+01 1.97550e-04 DD step 153759999 load imb.: force 23.3% Step Time Lambda 153760000 3075200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95423e+03 1.17394e+04 1.82692e+01 6.88900e+01 -8.95151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36322e+04 -1.50190e+04 -1.23385e+05 3.06435e+04 -9.27420e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 -9.31673e+01 1.87808e-04 DD step 153764999 load imb.: force 21.3% Step Time Lambda 153765000 3075300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07556e+03 1.16794e+04 3.50854e+01 4.50121e+01 -8.93817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40143e+04 -1.49587e+04 -1.23520e+05 3.02702e+04 -9.32495e+04 Temperature Pressure (bar) Constr. rmsd 2.96469e+02 5.03016e+01 1.91110e-04 DD step 153769999 load imb.: force 22.7% Step Time Lambda 153770000 3075400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09228e+03 1.16348e+04 2.65035e+01 8.35476e+01 -8.90583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37383e+04 -1.49228e+04 -1.22882e+05 3.06227e+04 -9.22596e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 2.29663e+01 2.06289e-04 DD step 153774999 load imb.: force 22.2% Step Time Lambda 153775000 3075500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25722e+03 1.18797e+04 3.03818e+01 7.67290e+01 -8.88649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42574e+04 -1.50500e+04 -1.22928e+05 3.11864e+04 -9.17419e+04 Temperature Pressure (bar) Constr. rmsd 3.05443e+02 5.31356e+01 2.07934e-04 DD step 153779999 load imb.: force 19.3% Step Time Lambda 153780000 3075600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99445e+03 1.20281e+04 1.24522e+01 5.93957e+01 -8.97547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42043e+04 -1.51631e+04 -1.24028e+05 3.03720e+04 -9.36557e+04 Temperature Pressure (bar) Constr. rmsd 2.97467e+02 9.15402e+01 1.90240e-04 DD step 153784999 load imb.: force 31.5% Step Time Lambda 153785000 3075700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06310e+03 1.20234e+04 3.07017e+01 5.82709e+01 -8.89821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44133e+04 -1.50282e+04 -1.23248e+05 3.12359e+04 -9.20123e+04 Temperature Pressure (bar) Constr. rmsd 3.05928e+02 4.76253e+01 2.01152e-04 DD step 153789999 load imb.: force 24.4% Step Time Lambda 153790000 3075800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90120e+03 1.17600e+04 1.12131e+01 3.84687e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34319e+04 -1.49867e+04 -1.23196e+05 3.05765e+04 -9.26200e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 -3.69126e+01 2.11053e-04 DD step 153794999 load imb.: force 21.3% Step Time Lambda 153795000 3075900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08464e+03 1.18667e+04 2.26129e+01 4.69858e+01 -8.89768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39377e+04 -1.49956e+04 -1.22889e+05 3.06929e+04 -9.21962e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 -8.93678e+00 1.95468e-04 DD step 153799999 load imb.: force 20.2% Step Time Lambda 153800000 3076000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02786e+03 1.19099e+04 2.28571e+01 6.27781e+01 -8.97554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37196e+04 -1.50881e+04 -1.23540e+05 3.07768e+04 -9.27630e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -1.52749e+01 1.98795e-04 DD step 153804999 load imb.: force 18.7% Step Time Lambda 153805000 3076100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15283e+03 1.19085e+04 6.10813e+00 5.93748e+01 -8.93796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41425e+04 -1.51727e+04 -1.23568e+05 3.09399e+04 -9.26281e+04 Temperature Pressure (bar) Constr. rmsd 3.03029e+02 3.10822e+01 1.99919e-04 DD step 153809999 load imb.: force 22.5% Step Time Lambda 153810000 3076200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12950e+03 1.19720e+04 3.02620e+01 6.64707e+01 -8.94352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41499e+04 -1.49775e+04 -1.23364e+05 3.01277e+04 -9.32368e+04 Temperature Pressure (bar) Constr. rmsd 2.95074e+02 2.76510e+01 1.96079e-04 DD step 153814999 load imb.: force 23.3% Step Time Lambda 153815000 3076300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01338e+03 1.19569e+04 8.03624e+00 6.37930e+01 -8.98930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47356e+04 -1.50589e+04 -1.24645e+05 3.05299e+04 -9.41155e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 -4.06015e+01 1.93465e-04 DD step 153819999 load imb.: force 19.7% Step Time Lambda 153820000 3076400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27476e+03 1.20510e+04 1.18671e+01 6.55334e+01 -8.95310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35478e+04 -1.51090e+04 -1.22785e+05 3.04019e+04 -9.23827e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 -1.54579e+01 1.84711e-04 DD step 153824999 load imb.: force 19.5% Step Time Lambda 153825000 3076500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16197e+03 1.18513e+04 1.68812e+01 4.62987e+01 -8.90956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40267e+04 -1.50049e+04 -1.23051e+05 3.08461e+04 -9.22046e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 4.06305e+01 2.00922e-04 DD step 153829999 load imb.: force 25.5% Step Time Lambda 153830000 3076600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05067e+03 1.20596e+04 2.98285e+01 5.46252e+01 -8.94525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48364e+04 -1.50976e+04 -1.24192e+05 3.10507e+04 -9.31411e+04 Temperature Pressure (bar) Constr. rmsd 3.04114e+02 -3.03468e+01 1.90724e-04 DD step 153834999 load imb.: force 21.0% Step Time Lambda 153835000 3076700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92145e+03 1.19698e+04 2.05898e+01 5.25766e+01 -8.91753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37386e+04 -1.49272e+04 -1.22877e+05 3.09954e+04 -9.18812e+04 Temperature Pressure (bar) Constr. rmsd 3.03572e+02 -1.00706e+02 1.96657e-04 DD step 153839999 load imb.: force 25.8% Step Time Lambda 153840000 3076800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96105e+03 1.18284e+04 1.52454e+01 5.65489e+01 -8.98170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37345e+04 -1.49087e+04 -1.23599e+05 3.09045e+04 -9.26944e+04 Temperature Pressure (bar) Constr. rmsd 3.02682e+02 5.75270e+01 1.93194e-04 DD step 153844999 load imb.: force 22.8% Step Time Lambda 153845000 3076900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31137e+03 1.18351e+04 2.37452e+01 4.25808e+01 -8.97718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39327e+04 -1.51744e+04 -1.23666e+05 3.07940e+04 -9.28722e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 -5.74133e+01 1.96861e-04 DD step 153849999 load imb.: force 20.4% Step Time Lambda 153850000 3077000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21676e+03 1.19456e+04 1.85691e+01 6.04231e+01 -8.98290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36477e+04 -1.51093e+04 -1.23345e+05 3.02922e+04 -9.30525e+04 Temperature Pressure (bar) Constr. rmsd 2.96685e+02 -1.23613e+01 1.91878e-04 DD step 153854999 load imb.: force 18.9% Step Time Lambda 153855000 3077100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12168e+03 1.18791e+04 1.43887e+01 4.44069e+01 -8.95863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38900e+04 -1.49805e+04 -1.23397e+05 3.08774e+04 -9.25198e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 2.53049e+01 2.06854e-04 DD step 153859999 load imb.: force 22.1% Step Time Lambda 153860000 3077200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08314e+03 1.19630e+04 2.00221e+01 4.80178e+01 -8.85021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41693e+04 -1.49975e+04 -1.22555e+05 3.12376e+04 -9.13172e+04 Temperature Pressure (bar) Constr. rmsd 3.05944e+02 1.02268e+02 2.05701e-04 DD step 153864999 load imb.: force 19.4% Step Time Lambda 153865000 3077300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97657e+03 1.19986e+04 1.75593e+01 6.04214e+01 -8.91463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38839e+04 -1.48443e+04 -1.22821e+05 3.03100e+04 -9.25113e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 -7.23397e+01 1.98227e-04 DD step 153869999 load imb.: force 22.2% Step Time Lambda 153870000 3077400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90831e+03 1.20988e+04 8.73927e+00 6.98252e+01 -8.91332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44550e+04 -1.50794e+04 -1.23582e+05 3.05270e+04 -9.30549e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 5.36638e+00 1.93969e-04 DD step 153874999 load imb.: force 22.9% Step Time Lambda 153875000 3077500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96153e+03 1.19220e+04 1.81464e+01 6.84354e+01 -8.90636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42901e+04 -1.50223e+04 -1.23406e+05 3.06866e+04 -9.27192e+04 Temperature Pressure (bar) Constr. rmsd 3.00548e+02 3.35339e+01 1.93202e-04 DD step 153879999 load imb.: force 21.2% Step Time Lambda 153880000 3077600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08158e+03 1.18243e+04 2.56110e+01 5.75359e+01 -8.99763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35958e+04 -1.49089e+04 -1.23492e+05 3.05420e+04 -9.29499e+04 Temperature Pressure (bar) Constr. rmsd 2.99131e+02 -1.46149e+01 1.85131e-04 DD step 153884999 load imb.: force 23.2% Step Time Lambda 153885000 3077700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18344e+03 1.19739e+04 1.05935e+01 5.07688e+01 -8.87791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43972e+04 -1.50500e+04 -1.23008e+05 3.07329e+04 -9.22747e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 2.82459e+01 2.00010e-04 DD step 153889999 load imb.: force 22.4% Step Time Lambda 153890000 3077800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15798e+03 1.19121e+04 1.61551e+01 6.92376e+01 -8.91251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39674e+04 -1.51578e+04 -1.23095e+05 3.08826e+04 -9.22121e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 1.02735e+02 1.91539e-04 DD step 153894999 load imb.: force 19.4% Step Time Lambda 153895000 3077900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00066e+03 1.18527e+04 1.76791e+01 5.82283e+01 -8.93400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40480e+04 -1.49024e+04 -1.23361e+05 3.08792e+04 -9.24820e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 2.79654e+01 1.93714e-04 DD step 153899999 load imb.: force 20.4% Step Time Lambda 153900000 3078000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11771e+03 1.19354e+04 2.82218e+01 5.93601e+01 -8.96085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32552e+04 -1.49822e+04 -1.22705e+05 3.04862e+04 -9.22189e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 -7.18661e+01 1.88876e-04 DD step 153904999 load imb.: force 24.0% Step Time Lambda 153905000 3078100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97463e+03 1.20023e+04 1.86127e+01 8.31193e+01 -8.88001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44332e+04 -1.50533e+04 -1.23208e+05 3.10896e+04 -9.21182e+04 Temperature Pressure (bar) Constr. rmsd 3.04495e+02 2.22711e+00 1.99917e-04 DD step 153909999 load imb.: force 20.8% Step Time Lambda 153910000 3078200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05596e+03 1.18149e+04 1.05508e+01 6.95380e+01 -8.95068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35936e+04 -1.50573e+04 -1.23207e+05 3.03750e+04 -9.28318e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 -1.85975e+01 1.95045e-04 DD step 153914999 load imb.: force 19.3% Step Time Lambda 153915000 3078300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87089e+03 1.20525e+04 1.72844e+01 4.13925e+01 -8.95718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39354e+04 -1.48097e+04 -1.23335e+05 3.03795e+04 -9.29553e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 -9.17631e+00 2.01232e-04 DD step 153919999 load imb.: force 24.0% Step Time Lambda 153920000 3078400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23321e+03 1.18954e+04 1.64597e+01 6.31850e+01 -8.94038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38728e+04 -1.50990e+04 -1.23167e+05 3.04617e+04 -9.27057e+04 Temperature Pressure (bar) Constr. rmsd 2.98345e+02 7.80772e+01 1.97397e-04 DD step 153924999 load imb.: force 19.3% Step Time Lambda 153925000 3078500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15149e+03 1.17301e+04 7.81290e+00 6.20484e+01 -8.97742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38546e+04 -1.49023e+04 -1.23580e+05 3.01418e+04 -9.34378e+04 Temperature Pressure (bar) Constr. rmsd 2.95212e+02 -3.99547e+01 1.97994e-04 DD step 153929999 load imb.: force 20.0% Step Time Lambda 153930000 3078600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12481e+03 1.16149e+04 8.87608e+00 5.37986e+01 -8.99095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33814e+04 -1.47624e+04 -1.23251e+05 3.04486e+04 -9.28023e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 9.43631e+01 1.83329e-04 DD step 153934999 load imb.: force 19.7% Step Time Lambda 153935000 3078700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14500e+03 1.19719e+04 2.23501e+01 5.32261e+01 -8.91534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40219e+04 -1.50105e+04 -1.22993e+05 3.09967e+04 -9.19966e+04 Temperature Pressure (bar) Constr. rmsd 3.03585e+02 6.66536e+01 2.04294e-04 DD step 153939999 load imb.: force 24.0% Step Time Lambda 153940000 3078800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93000e+03 1.17972e+04 1.40248e+01 7.37737e+01 -8.96833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37192e+04 -1.49873e+04 -1.23575e+05 3.06812e+04 -9.28936e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 -4.13491e+01 1.89587e-04 DD step 153944999 load imb.: force 23.0% Step Time Lambda 153945000 3078900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17917e+03 1.20538e+04 1.86616e+01 4.88835e+01 -8.90218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43269e+04 -1.51115e+04 -1.23160e+05 3.10299e+04 -9.21297e+04 Temperature Pressure (bar) Constr. rmsd 3.03911e+02 6.34018e+01 2.00229e-04 DD step 153949999 load imb.: force 23.0% Step Time Lambda 153950000 3079000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08035e+03 1.19802e+04 1.57967e+01 7.17870e+01 -8.95512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40553e+04 -1.50097e+04 -1.23468e+05 3.02806e+04 -9.31873e+04 Temperature Pressure (bar) Constr. rmsd 2.96571e+02 2.36963e+01 1.94089e-04 DD step 153954999 load imb.: force 25.7% Step Time Lambda 153955000 3079100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09195e+03 1.16594e+04 1.19966e+01 6.18190e+01 -8.88847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38798e+04 -1.49121e+04 -1.22851e+05 3.08992e+04 -9.19522e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 1.90668e+02 1.99816e-04 DD step 153959999 load imb.: force 22.7% Step Time Lambda 153960000 3079200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08872e+03 1.18959e+04 2.00051e+01 6.64264e+01 -8.93798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36513e+04 -1.50995e+04 -1.23060e+05 3.09147e+04 -9.21448e+04 Temperature Pressure (bar) Constr. rmsd 3.02782e+02 -6.12173e+01 2.06868e-04 DD step 153964999 load imb.: force 25.2% Step Time Lambda 153965000 3079300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06267e+03 1.17500e+04 1.52230e+01 3.84251e+01 -8.93651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41170e+04 -1.50139e+04 -1.23630e+05 2.99487e+04 -9.36810e+04 Temperature Pressure (bar) Constr. rmsd 2.93320e+02 4.85323e+00 1.96508e-04 DD step 153969999 load imb.: force 26.0% Step Time Lambda 153970000 3079400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00240e+03 1.19820e+04 2.13563e+01 7.77623e+01 -8.93753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44188e+04 -1.51088e+04 -1.23819e+05 3.08500e+04 -9.29695e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 7.28794e+01 1.93800e-04 DD step 153974999 load imb.: force 22.1% Step Time Lambda 153975000 3079500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11458e+03 1.20084e+04 2.82169e+01 5.92646e+01 -8.96130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36825e+04 -1.50122e+04 -1.23097e+05 3.05800e+04 -9.25173e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 -1.24449e+01 1.98258e-04 DD step 153979999 load imb.: force 20.1% Step Time Lambda 153980000 3079600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09231e+03 1.19800e+04 1.18426e+01 8.75334e+01 -8.92923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43665e+04 -1.51337e+04 -1.23621e+05 3.05074e+04 -9.31134e+04 Temperature Pressure (bar) Constr. rmsd 2.98793e+02 7.29959e+01 2.04507e-04 DD step 153984999 load imb.: force 23.2% Step Time Lambda 153985000 3079700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07316e+03 1.19913e+04 8.69467e+00 4.80273e+01 -8.97650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42092e+04 -1.50610e+04 -1.23914e+05 3.04915e+04 -9.34225e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 1.75084e+01 1.96721e-04 DD step 153989999 load imb.: force 22.4% Step Time Lambda 153990000 3079800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09975e+03 1.18113e+04 1.47836e+01 6.21115e+01 -8.93016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41608e+04 -1.49041e+04 -1.23378e+05 3.06737e+04 -9.27047e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 -9.05513e+00 1.94426e-04 DD step 153994999 load imb.: force 23.6% Step Time Lambda 153995000 3079900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80014e+03 1.19281e+04 1.41248e+01 5.43423e+01 -8.97891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43325e+04 -1.50010e+04 -1.24326e+05 3.06548e+04 -9.36710e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 7.58962e+01 1.88723e-04 DD step 153999999 load imb.: force 22.2% Step Time Lambda 154000000 3080000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07555e+03 1.19000e+04 1.34188e+01 4.66489e+01 -8.92294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40137e+04 -1.50366e+04 -1.23244e+05 3.09772e+04 -9.22668e+04 Temperature Pressure (bar) Constr. rmsd 3.03394e+02 -3.45778e+00 2.07451e-04 DD step 154004999 load imb.: force 18.8% Step Time Lambda 154005000 3080100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07056e+03 1.17827e+04 1.76784e+01 8.42970e+01 -8.96585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33861e+04 -1.49052e+04 -1.22995e+05 3.09769e+04 -9.20176e+04 Temperature Pressure (bar) Constr. rmsd 3.03391e+02 6.09814e+01 1.96792e-04 DD step 154009999 load imb.: force 23.3% Step Time Lambda 154010000 3080200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22478e+03 1.18644e+04 1.96968e+01 6.74580e+01 -8.91614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39255e+04 -1.50876e+04 -1.22998e+05 3.04881e+04 -9.25101e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -2.70893e+01 1.92646e-04 DD step 154014999 load imb.: force 21.9% Step Time Lambda 154015000 3080300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95218e+03 1.18455e+04 1.70679e+01 5.81969e+01 -8.96359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32349e+04 -1.49012e+04 -1.22899e+05 3.10093e+04 -9.18898e+04 Temperature Pressure (bar) Constr. rmsd 3.03708e+02 -1.03236e+01 1.87565e-04 DD step 154019999 load imb.: force 24.4% Step Time Lambda 154020000 3080400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11599e+03 1.20508e+04 2.97784e+01 7.37412e+01 -8.91701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39241e+04 -1.51656e+04 -1.22989e+05 3.05857e+04 -9.24038e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 -8.53537e+01 2.01082e-04 DD step 154024999 load imb.: force 23.1% Step Time Lambda 154025000 3080500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87374e+03 1.18949e+04 2.13567e+01 5.18892e+01 -8.91930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42647e+04 -1.49666e+04 -1.23582e+05 3.07272e+04 -9.28552e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 1.57428e+02 1.94334e-04 DD step 154029999 load imb.: force 23.4% Step Time Lambda 154030000 3080600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24766e+03 1.19965e+04 2.15953e+01 5.26430e+01 -8.91748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41199e+04 -1.51081e+04 -1.23084e+05 3.02415e+04 -9.28429e+04 Temperature Pressure (bar) Constr. rmsd 2.96188e+02 -3.63722e-01 1.95521e-04 DD step 154034999 load imb.: force 24.5% Step Time Lambda 154035000 3080700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05297e+03 1.19680e+04 2.11596e+01 5.41858e+01 -8.91744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38701e+04 -1.51340e+04 -1.23082e+05 3.10083e+04 -9.20739e+04 Temperature Pressure (bar) Constr. rmsd 3.03699e+02 -1.15835e+02 1.81216e-04 DD step 154039999 load imb.: force 20.7% Step Time Lambda 154040000 3080800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94763e+03 1.19418e+04 1.48884e+01 4.55935e+01 -8.90199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37551e+04 -1.49788e+04 -1.22804e+05 3.08215e+04 -9.19823e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 5.85390e+01 1.91028e-04 DD step 154044999 load imb.: force 20.6% Step Time Lambda 154045000 3080900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01956e+03 1.19618e+04 1.37773e+01 5.48291e+01 -8.94200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41042e+04 -1.51671e+04 -1.23641e+05 3.07998e+04 -9.28416e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 6.01688e+01 1.82814e-04 DD step 154049999 load imb.: force 20.8% Step Time Lambda 154050000 3081000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36044e+03 1.19372e+04 2.02810e+01 5.56376e+01 -8.92691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39781e+04 -1.51350e+04 -1.23009e+05 3.08165e+04 -9.21922e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 -5.84032e+01 2.00237e-04 DD step 154054999 load imb.: force 20.9% Step Time Lambda 154055000 3081100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96684e+03 1.20897e+04 3.76595e+01 8.79578e+01 -8.93073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41212e+04 -1.51722e+04 -1.23419e+05 3.03555e+04 -9.30631e+04 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 9.37023e+00 1.89785e-04 DD step 154059999 load imb.: force 21.3% Step Time Lambda 154060000 3081200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11952e+03 1.18620e+04 3.74840e+01 7.89545e+01 -8.95169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36505e+04 -1.50451e+04 -1.23115e+05 3.06581e+04 -9.24564e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 9.67453e+01 1.96750e-04 DD step 154064999 load imb.: force 23.8% Step Time Lambda 154065000 3081300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83194e+03 1.15544e+04 1.50838e+01 6.57056e+01 -8.93656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36977e+04 -1.50218e+04 -1.23618e+05 3.06401e+04 -9.29779e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -3.61842e+01 1.85399e-04 DD step 154069999 load imb.: force 21.8% Step Time Lambda 154070000 3081400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08243e+03 1.17120e+04 1.83813e+01 6.26083e+01 -8.94346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31454e+04 -1.50173e+04 -1.22722e+05 3.06879e+04 -9.20340e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 -3.85051e+01 1.92644e-04 DD step 154074999 load imb.: force 23.3% Step Time Lambda 154075000 3081500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10514e+03 1.20178e+04 1.97069e+01 7.30111e+01 -8.90790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37856e+04 -1.49879e+04 -1.22637e+05 3.06963e+04 -9.19405e+04 Temperature Pressure (bar) Constr. rmsd 3.00643e+02 -6.61968e+01 1.94419e-04 DD step 154079999 load imb.: force 24.7% Step Time Lambda 154080000 3081600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99314e+03 1.18132e+04 1.17123e+01 5.49521e+01 -8.92954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45848e+04 -1.50823e+04 -1.24089e+05 3.07938e+04 -9.32957e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 3.93839e+01 2.01717e-04 DD step 154084999 load imb.: force 23.4% Step Time Lambda 154085000 3081700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15575e+03 1.20810e+04 1.58223e+01 6.24897e+01 -8.88739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44321e+04 -1.51499e+04 -1.23141e+05 3.10345e+04 -9.21063e+04 Temperature Pressure (bar) Constr. rmsd 3.03955e+02 -1.07427e+02 2.06658e-04 DD step 154089999 load imb.: force 23.7% Step Time Lambda 154090000 3081800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19770e+03 1.18165e+04 1.95397e+01 6.91542e+01 -8.94530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37729e+04 -1.49413e+04 -1.23064e+05 3.04772e+04 -9.25870e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 -8.82711e+01 1.86679e-04 DD step 154094999 load imb.: force 23.6% Step Time Lambda 154095000 3081900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90091e+03 1.21611e+04 9.33533e+00 5.28001e+01 -8.87706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41780e+04 -1.50928e+04 -1.22917e+05 3.06883e+04 -9.22290e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 2.16989e+01 1.97723e-04 DD step 154099999 load imb.: force 20.4% Step Time Lambda 154100000 3082000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83683e+03 1.16023e+04 2.57998e+01 8.20312e+01 -8.91064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32036e+04 -1.48373e+04 -1.22600e+05 3.07930e+04 -9.18072e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 5.74774e+01 1.91001e-04 DD step 154104999 load imb.: force 20.6% Step Time Lambda 154105000 3082100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12642e+03 1.19064e+04 2.00341e+01 7.13097e+01 -8.95677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32540e+04 -1.48896e+04 -1.22587e+05 3.07182e+04 -9.18690e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 1.29110e+01 1.99816e-04 Writing checkpoint, step 154107895 at Tue Apr 7 00:34:14 2015 DD step 154109999 load imb.: force 20.8% Step Time Lambda 154110000 3082200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99502e+03 1.18650e+04 1.49082e+01 6.09489e+01 -8.89146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43841e+04 -1.50599e+04 -1.23423e+05 3.05340e+04 -9.28888e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 1.39623e+02 1.96639e-04 DD step 154114999 load imb.: force 22.0% Step Time Lambda 154115000 3082300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00086e+03 1.18867e+04 1.49207e+01 4.10363e+01 -8.94394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40346e+04 -1.49997e+04 -1.23530e+05 3.05053e+04 -9.30248e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 -1.82844e+00 1.99839e-04 DD step 154119999 load imb.: force 20.8% Step Time Lambda 154120000 3082400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10825e+03 1.19008e+04 2.20741e+01 7.65417e+01 -8.87430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40490e+04 -1.50857e+04 -1.22770e+05 3.00691e+04 -9.27009e+04 Temperature Pressure (bar) Constr. rmsd 2.94500e+02 2.42114e+01 1.91190e-04 DD step 154124999 load imb.: force 22.9% Step Time Lambda 154125000 3082500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21417e+03 1.21012e+04 1.46571e+01 6.47523e+01 -8.96297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42145e+04 -1.51906e+04 -1.23640e+05 3.08360e+04 -9.28041e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 6.58374e+00 1.91036e-04 DD step 154129999 load imb.: force 20.8% Step Time Lambda 154130000 3082600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14311e+03 1.18099e+04 2.23129e+01 7.28664e+01 -8.88257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41308e+04 -1.50447e+04 -1.22953e+05 3.07337e+04 -9.22194e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 1.76152e+02 2.05115e-04 DD step 154134999 load imb.: force 22.6% Step Time Lambda 154135000 3082700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98898e+03 1.17088e+04 1.47832e+01 6.99163e+01 -8.95852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34003e+04 -1.48797e+04 -1.23083e+05 3.03986e+04 -9.26842e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 -7.99229e+01 1.93466e-04 DD step 154139999 load imb.: force 21.5% Step Time Lambda 154140000 3082800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41208e+03 1.19085e+04 1.90188e+01 7.97777e+01 -8.90279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42947e+04 -1.51170e+04 -1.23020e+05 3.05102e+04 -9.25101e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 8.28284e+01 2.02828e-04 DD step 154144999 load imb.: force 23.9% Step Time Lambda 154145000 3082900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09716e+03 1.21202e+04 1.78281e+01 6.67203e+01 -8.96153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39367e+04 -1.50026e+04 -1.23253e+05 3.11585e+04 -9.20942e+04 Temperature Pressure (bar) Constr. rmsd 3.05170e+02 -3.95096e+01 2.03216e-04 DD step 154149999 load imb.: force 21.4% Step Time Lambda 154150000 3083000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05332e+03 1.19099e+04 1.43010e+01 6.03022e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42704e+04 -1.49558e+04 -1.23472e+05 3.08366e+04 -9.26350e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 6.83447e+01 1.92859e-04 DD step 154154999 load imb.: force 22.0% Step Time Lambda 154155000 3083100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16503e+03 1.17051e+04 2.59925e+01 5.85521e+01 -8.98172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36494e+04 -1.49572e+04 -1.23469e+05 3.08316e+04 -9.26376e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 -1.85214e+01 2.04732e-04 DD step 154159999 load imb.: force 22.9% Step Time Lambda 154160000 3083200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07320e+03 1.18193e+04 1.15528e+01 6.87773e+01 -8.89158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34950e+04 -1.49671e+04 -1.22405e+05 3.05278e+04 -9.18772e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 3.82697e+01 1.99450e-04 DD step 154164999 load imb.: force 25.2% Step Time Lambda 154165000 3083300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86289e+03 1.21229e+04 1.82034e+01 9.86813e+01 -8.88452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44979e+04 -1.50479e+04 -1.23288e+05 3.06820e+04 -9.26063e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 5.42242e+01 1.94364e-04 DD step 154169999 load imb.: force 24.4% Step Time Lambda 154170000 3083400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04872e+03 1.17539e+04 1.48114e+01 6.34289e+01 -8.94801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38650e+04 -1.49595e+04 -1.23424e+05 3.07514e+04 -9.26723e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -3.91894e+01 2.09741e-04 DD step 154174999 load imb.: force 24.4% Step Time Lambda 154175000 3083500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16606e+03 1.19446e+04 1.20496e+01 5.73949e+01 -8.93844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38827e+04 -1.51678e+04 -1.23255e+05 3.07740e+04 -9.24808e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 5.49363e+01 1.97008e-04 DD step 154179999 load imb.: force 21.0% Step Time Lambda 154180000 3083600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06693e+03 1.19291e+04 6.16432e+00 4.84983e+01 -8.93440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.50955e+04 -1.23554e+05 3.07947e+04 -9.27594e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 4.72893e-01 1.99243e-04 DD step 154184999 load imb.: force 20.8% Step Time Lambda 154185000 3083700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18687e+03 1.17732e+04 1.10506e+01 5.37813e+01 -8.93534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28830e+04 -1.50576e+04 -1.22269e+05 3.06532e+04 -9.16158e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 2.01308e+01 2.12552e-04 DD step 154189999 load imb.: force 21.0% Step Time Lambda 154190000 3083800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10741e+03 1.18877e+04 3.71460e+01 7.19472e+01 -8.92385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42188e+04 -1.50167e+04 -1.23370e+05 3.07001e+04 -9.26697e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 -6.21806e+01 1.94745e-04 DD step 154194999 load imb.: force 22.5% Step Time Lambda 154195000 3083900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10778e+03 1.17189e+04 1.96783e+01 4.92982e+01 -8.90827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39454e+04 -1.49187e+04 -1.23051e+05 3.07349e+04 -9.23162e+04 Temperature Pressure (bar) Constr. rmsd 3.01021e+02 5.58537e+01 1.91371e-04 DD step 154199999 load imb.: force 21.9% Step Time Lambda 154200000 3084000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06414e+03 1.19017e+04 2.61348e+01 4.83606e+01 -8.91388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37618e+04 -1.49971e+04 -1.22857e+05 3.02427e+04 -9.26147e+04 Temperature Pressure (bar) Constr. rmsd 2.96201e+02 -1.59277e+02 1.83281e-04 DD step 154204999 load imb.: force 20.8% Step Time Lambda 154205000 3084100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89776e+03 1.19271e+04 1.34606e+01 5.59052e+01 -8.91733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41707e+04 -1.50850e+04 -1.23535e+05 3.07047e+04 -9.28302e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 -8.87485e+01 1.89703e-04 DD step 154209999 load imb.: force 23.2% Step Time Lambda 154210000 3084200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16893e+03 1.20016e+04 1.96202e+01 5.32404e+01 -8.93742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44102e+04 -1.51249e+04 -1.23666e+05 3.09277e+04 -9.27382e+04 Temperature Pressure (bar) Constr. rmsd 3.02909e+02 -5.57344e+01 2.09274e-04 DD step 154214999 load imb.: force 25.8% Step Time Lambda 154215000 3084300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19114e+03 1.21374e+04 2.44802e+01 8.21206e+01 -8.97500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43981e+04 -1.51471e+04 -1.23860e+05 3.09178e+04 -9.29422e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 -2.33370e+01 1.95213e-04 DD step 154219999 load imb.: force 24.0% Step Time Lambda 154220000 3084400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04497e+03 1.16910e+04 1.67733e+01 6.62286e+01 -8.95486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33194e+04 -1.48667e+04 -1.22916e+05 3.07605e+04 -9.21553e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 9.35727e-01 1.99269e-04 DD step 154224999 load imb.: force 22.6% Step Time Lambda 154225000 3084500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12170e+03 1.18888e+04 1.75865e+01 5.75752e+01 -8.99536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35503e+04 -1.49967e+04 -1.23415e+05 3.06206e+04 -9.27944e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -1.36475e+02 2.14647e-04 DD step 154229999 load imb.: force 25.6% Step Time Lambda 154230000 3084600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12640e+03 1.19153e+04 2.17913e+01 4.52729e+01 -8.96096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42934e+04 -1.51890e+04 -1.23983e+05 3.04172e+04 -9.35659e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 6.97737e+01 1.95185e-04 DD step 154234999 load imb.: force 22.6% Step Time Lambda 154235000 3084700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88764e+03 1.19208e+04 5.56985e+00 5.63298e+01 -8.94837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42961e+04 -1.49898e+04 -1.23899e+05 3.03240e+04 -9.35752e+04 Temperature Pressure (bar) Constr. rmsd 2.96997e+02 -5.39042e+01 1.91120e-04 DD step 154239999 load imb.: force 22.1% Step Time Lambda 154240000 3084800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09579e+03 1.18227e+04 2.77662e+01 5.59855e+01 -8.89452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40849e+04 -1.50585e+04 -1.23086e+05 3.05959e+04 -9.24905e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 6.49557e+01 2.04421e-04 DD step 154244999 load imb.: force 18.3% Step Time Lambda 154245000 3084900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19080e+03 1.17669e+04 1.78392e+01 5.12025e+01 -8.96338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37930e+04 -1.49100e+04 -1.23310e+05 3.03354e+04 -9.29747e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 -1.24131e+01 1.96673e-04 DD step 154249999 load imb.: force 23.6% Step Time Lambda 154250000 3085000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77376e+03 1.18105e+04 2.23092e+01 5.64578e+01 -8.92537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37374e+04 -1.48873e+04 -1.23215e+05 3.08327e+04 -9.23827e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 -1.26359e+01 1.91488e-04 DD step 154254999 load imb.: force 20.3% Step Time Lambda 154255000 3085100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16673e+03 1.16996e+04 1.97941e+01 5.88124e+01 -8.92844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34977e+04 -1.49810e+04 -1.22818e+05 3.05356e+04 -9.22826e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 -7.75724e+01 1.86941e-04 DD step 154259999 load imb.: force 24.7% Step Time Lambda 154260000 3085200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13053e+03 1.19865e+04 1.33880e+01 4.89648e+01 -8.97043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41214e+04 -1.50862e+04 -1.23733e+05 3.03952e+04 -9.33374e+04 Temperature Pressure (bar) Constr. rmsd 2.97694e+02 -5.01970e+01 1.87518e-04 DD step 154264999 load imb.: force 20.9% Step Time Lambda 154265000 3085300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06294e+03 1.19651e+04 2.24119e+01 7.73961e+01 -8.96542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37274e+04 -1.50971e+04 -1.23351e+05 3.09571e+04 -9.23937e+04 Temperature Pressure (bar) Constr. rmsd 3.03197e+02 -3.85928e+01 1.99176e-04 DD step 154269999 load imb.: force 22.4% Step Time Lambda 154270000 3085400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10555e+03 1.16380e+04 1.19881e+01 6.07847e+01 -8.94608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35605e+04 -1.48660e+04 -1.23071e+05 3.09074e+04 -9.21636e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 4.55076e+00 1.94325e-04 DD step 154274999 load imb.: force 22.9% Step Time Lambda 154275000 3085500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03264e+03 1.16882e+04 6.79807e+00 7.79372e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33758e+04 -1.48818e+04 -1.22706e+05 3.07005e+04 -9.20053e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 -1.82017e+01 1.88267e-04 DD step 154279999 load imb.: force 24.2% Step Time Lambda 154280000 3085600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94589e+03 1.17367e+04 2.66527e+01 5.23548e+01 -8.90633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37212e+04 -1.49975e+04 -1.23020e+05 3.03996e+04 -9.26208e+04 Temperature Pressure (bar) Constr. rmsd 2.97737e+02 -1.26173e+01 1.95697e-04 DD step 154284999 load imb.: force 19.1% Step Time Lambda 154285000 3085700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03228e+03 1.17089e+04 9.00764e+00 7.95590e+01 -8.96906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34905e+04 -1.48162e+04 -1.23168e+05 3.09799e+04 -9.21876e+04 Temperature Pressure (bar) Constr. rmsd 3.03421e+02 2.13778e+01 2.01261e-04 DD step 154289999 load imb.: force 24.4% Step Time Lambda 154290000 3085800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12204e+03 1.17035e+04 1.16293e+01 4.28500e+01 -8.91941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37180e+04 -1.49509e+04 -1.22983e+05 3.04830e+04 -9.25000e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 -6.81766e+00 2.00933e-04 DD step 154294999 load imb.: force 21.8% Step Time Lambda 154295000 3085900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89593e+03 1.19793e+04 2.00229e+01 4.96936e+01 -8.93539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44708e+04 -1.51423e+04 -1.24022e+05 3.00207e+04 -9.40012e+04 Temperature Pressure (bar) Constr. rmsd 2.94026e+02 -1.30691e+01 2.02041e-04 DD step 154299999 load imb.: force 20.2% Step Time Lambda 154300000 3086000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13526e+03 1.19229e+04 2.25012e+01 6.54555e+01 -8.93339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38986e+04 -1.49771e+04 -1.23064e+05 3.06740e+04 -9.23895e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 6.16646e+01 2.00200e-04 DD step 154304999 load imb.: force 21.9% Step Time Lambda 154305000 3086100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08248e+03 1.18019e+04 1.27800e+01 6.43478e+01 -8.91928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40205e+04 -1.49943e+04 -1.23246e+05 3.05882e+04 -9.26579e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 9.44492e+00 1.99679e-04 DD step 154309999 load imb.: force 22.9% Step Time Lambda 154310000 3086200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99695e+03 1.20320e+04 2.26496e+01 5.49903e+01 -8.87980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.51872e+04 -1.23124e+05 3.10174e+04 -9.21067e+04 Temperature Pressure (bar) Constr. rmsd 3.03788e+02 1.27846e+01 1.95257e-04 DD step 154314999 load imb.: force 25.1% Step Time Lambda 154315000 3086300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03652e+03 1.18480e+04 2.58140e+01 5.43413e+01 -8.93132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39245e+04 -1.50729e+04 -1.23346e+05 3.04078e+04 -9.29382e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 1.80517e+01 1.91018e-04 DD step 154319999 load imb.: force 20.9% Step Time Lambda 154320000 3086400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03169e+03 1.21661e+04 1.66032e+01 7.65730e+01 -8.92510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37696e+04 -1.51925e+04 -1.22922e+05 3.07888e+04 -9.21332e+04 Temperature Pressure (bar) Constr. rmsd 3.01549e+02 -3.63772e+01 1.98751e-04 DD step 154324999 load imb.: force 25.5% Step Time Lambda 154325000 3086500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31971e+03 1.19433e+04 3.74506e+01 4.79485e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37860e+04 -1.50477e+04 -1.23047e+05 3.06238e+04 -9.24229e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 -5.31184e+00 1.94333e-04 DD step 154329999 load imb.: force 20.4% Step Time Lambda 154330000 3086600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19870e+03 1.17119e+04 2.30389e+01 6.22575e+01 -8.94058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37724e+04 -1.50288e+04 -1.23211e+05 3.12108e+04 -9.20003e+04 Temperature Pressure (bar) Constr. rmsd 3.05682e+02 -7.43016e+01 2.03542e-04 DD step 154334999 load imb.: force 25.8% Step Time Lambda 154335000 3086700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28040e+03 1.19088e+04 2.79579e+01 7.19430e+01 -8.93946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40482e+04 -1.51241e+04 -1.23278e+05 3.01191e+04 -9.31588e+04 Temperature Pressure (bar) Constr. rmsd 2.94990e+02 7.12834e+01 1.91976e-04 DD step 154339999 load imb.: force 22.4% Step Time Lambda 154340000 3086800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92239e+03 1.20340e+04 1.86040e+01 4.21659e+01 -8.96488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39427e+04 -1.49773e+04 -1.23552e+05 3.03232e+04 -9.32285e+04 Temperature Pressure (bar) Constr. rmsd 2.96989e+02 -3.53881e+01 1.98174e-04 DD step 154344999 load imb.: force 20.8% Step Time Lambda 154345000 3086900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82197e+03 1.18114e+04 2.49628e+01 5.80589e+01 -8.90341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36816e+04 -1.48810e+04 -1.22880e+05 3.05568e+04 -9.23236e+04 Temperature Pressure (bar) Constr. rmsd 2.99276e+02 -2.73384e+01 2.02606e-04 DD step 154349999 load imb.: force 23.0% Step Time Lambda 154350000 3087000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27963e+03 1.19851e+04 2.80778e+01 6.39910e+01 -8.93095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44327e+04 -1.51488e+04 -1.23534e+05 3.08423e+04 -9.26918e+04 Temperature Pressure (bar) Constr. rmsd 3.02073e+02 6.37242e+00 1.94204e-04 DD step 154354999 load imb.: force 23.1% Step Time Lambda 154355000 3087100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23231e+03 1.20015e+04 9.58831e+00 5.48617e+01 -8.96003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38717e+04 -1.50253e+04 -1.23199e+05 3.07440e+04 -9.24549e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 -6.59811e+01 2.02698e-04 DD step 154359999 load imb.: force 20.4% Step Time Lambda 154360000 3087200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79003e+03 1.16818e+04 1.35665e+01 5.12888e+01 -8.90934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36717e+04 -1.48973e+04 -1.23126e+05 3.05558e+04 -9.25699e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 -1.38720e+02 1.96396e-04 DD step 154364999 load imb.: force 24.1% Step Time Lambda 154365000 3087300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16964e+03 1.18666e+04 1.79923e+01 4.61835e+01 -8.91117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40542e+04 -1.50360e+04 -1.23101e+05 3.05899e+04 -9.25115e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 -3.49295e+01 2.02497e-04 DD step 154369999 load imb.: force 22.0% Step Time Lambda 154370000 3087400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09852e+03 1.19078e+04 1.41166e+01 6.68609e+01 -8.90968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39325e+04 -1.50785e+04 -1.23021e+05 3.08132e+04 -9.22073e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 6.97570e+01 1.91247e-04 DD step 154374999 load imb.: force 24.0% Step Time Lambda 154375000 3087500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93329e+03 1.17444e+04 1.74519e+01 5.36224e+01 -8.93492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33755e+04 -1.49285e+04 -1.22904e+05 3.05699e+04 -9.23345e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 -1.06393e+02 2.03714e-04 DD step 154379999 load imb.: force 19.8% Step Time Lambda 154380000 3087600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11475e+03 1.19875e+04 1.34316e+01 6.28328e+01 -8.94721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37982e+04 -1.51581e+04 -1.23250e+05 3.06926e+04 -9.25574e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 -4.74789e+01 2.01669e-04 DD step 154384999 load imb.: force 22.0% Step Time Lambda 154385000 3087700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06865e+03 1.20295e+04 9.61294e+00 6.33667e+01 -8.89335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45515e+04 -1.51401e+04 -1.23454e+05 3.08318e+04 -9.26221e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 4.65707e+01 1.89095e-04 DD step 154389999 load imb.: force 20.9% Step Time Lambda 154390000 3087800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12219e+03 1.17990e+04 1.60314e+01 5.73816e+01 -8.94978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35774e+04 -1.50183e+04 -1.23099e+05 3.08914e+04 -9.22075e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 -6.48621e-01 1.93528e-04 DD step 154394999 load imb.: force 22.7% Step Time Lambda 154395000 3087900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91125e+03 1.18554e+04 1.36831e+01 5.63078e+01 -8.94338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40422e+04 -1.50089e+04 -1.23648e+05 3.05908e+04 -9.30573e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -2.07416e+01 2.00870e-04 DD step 154399999 load imb.: force 23.0% Step Time Lambda 154400000 3088000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99857e+03 1.19682e+04 2.96287e+01 5.29299e+01 -8.92813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48205e+04 -1.50921e+04 -1.24145e+05 3.06043e+04 -9.35404e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 -2.16852e+01 2.01214e-04 DD step 154404999 load imb.: force 24.7% Step Time Lambda 154405000 3088100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06675e+03 1.17655e+04 1.52867e+01 5.16217e+01 -8.94052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33744e+04 -1.50198e+04 -1.22900e+05 3.04131e+04 -9.24871e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 -9.99399e+00 2.03659e-04 DD step 154409999 load imb.: force 18.2% Step Time Lambda 154410000 3088200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15603e+03 1.17865e+04 1.51134e+01 5.49539e+01 -8.90189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40930e+04 -1.49882e+04 -1.23088e+05 3.01039e+04 -9.29837e+04 Temperature Pressure (bar) Constr. rmsd 2.94841e+02 3.96697e+01 1.90079e-04 DD step 154414999 load imb.: force 21.4% Step Time Lambda 154415000 3088300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21991e+03 1.18882e+04 3.25877e+01 5.05252e+01 -8.96776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39236e+04 -1.51097e+04 -1.23520e+05 3.03042e+04 -9.32155e+04 Temperature Pressure (bar) Constr. rmsd 2.96802e+02 -1.94626e+01 2.09160e-04 DD step 154419999 load imb.: force 19.4% Step Time Lambda 154420000 3088400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93189e+03 1.15506e+04 2.11370e+01 4.76027e+01 -8.99461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32704e+04 -1.49467e+04 -1.23612e+05 3.05610e+04 -9.30511e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 -9.47334e+01 1.90952e-04 DD step 154424999 load imb.: force 23.6% Step Time Lambda 154425000 3088500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93332e+03 1.15932e+04 1.63862e+01 4.03001e+01 -8.88487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37482e+04 -1.49023e+04 -1.22916e+05 3.04229e+04 -9.24931e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 6.36646e+01 2.02550e-04 DD step 154429999 load imb.: force 22.9% Step Time Lambda 154430000 3088600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97335e+03 1.18860e+04 6.88041e+00 5.47057e+01 -8.91683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41486e+04 -1.50422e+04 -1.23438e+05 3.03913e+04 -9.30469e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 4.47788e+01 1.93754e-04 DD step 154434999 load imb.: force 21.6% Step Time Lambda 154435000 3088700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82463e+03 1.16893e+04 1.25154e+01 4.76422e+01 -8.96345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33048e+04 -1.49000e+04 -1.23265e+05 3.07455e+04 -9.25197e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 -8.78388e+01 1.91933e-04 DD step 154439999 load imb.: force 26.8% Step Time Lambda 154440000 3088800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94591e+03 1.18462e+04 1.33321e+01 5.53527e+01 -8.95099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36847e+04 -1.50346e+04 -1.23368e+05 3.05021e+04 -9.28663e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -8.99645e+01 1.84598e-04 DD step 154444999 load imb.: force 19.4% Step Time Lambda 154445000 3088900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13536e+03 1.21066e+04 1.08879e+01 6.06820e+01 -8.89917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45580e+04 -1.51157e+04 -1.23352e+05 3.06737e+04 -9.26782e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 2.77649e+01 2.06883e-04 DD step 154449999 load imb.: force 21.6% Step Time Lambda 154450000 3089000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04072e+03 1.18366e+04 2.37356e+01 6.10248e+01 -8.91471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33638e+04 -1.49901e+04 -1.22539e+05 3.10218e+04 -9.15171e+04 Temperature Pressure (bar) Constr. rmsd 3.03831e+02 -6.29674e+01 1.89704e-04 DD step 154454999 load imb.: force 23.5% Step Time Lambda 154455000 3089100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10681e+03 1.19006e+04 1.46567e+01 3.72351e+01 -8.95833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38134e+04 -1.50132e+04 -1.23351e+05 3.06105e+04 -9.27402e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 -2.88155e+00 1.88718e-04 DD step 154459999 load imb.: force 22.7% Step Time Lambda 154460000 3089200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21230e+03 1.19767e+04 1.62778e+01 4.36404e+01 -9.02024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40636e+04 -1.51850e+04 -1.24202e+05 3.06601e+04 -9.35419e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -5.04025e+01 1.97594e-04 DD step 154464999 load imb.: force 22.1% Step Time Lambda 154465000 3089300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21127e+03 1.18059e+04 2.86200e+01 4.49794e+01 -8.92709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41611e+04 -1.50165e+04 -1.23358e+05 3.05219e+04 -9.28358e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 4.29143e+01 1.97185e-04 DD step 154469999 load imb.: force 26.2% Step Time Lambda 154470000 3089400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24482e+03 1.18290e+04 1.64303e+01 5.50740e+01 -8.91140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40564e+04 -1.50741e+04 -1.23099e+05 3.04252e+04 -9.26739e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 2.01655e+01 1.99957e-04 DD step 154474999 load imb.: force 24.7% Step Time Lambda 154475000 3089500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00025e+03 1.19138e+04 1.56910e+01 5.29131e+01 -8.87248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38190e+04 -1.48752e+04 -1.22436e+05 3.03627e+04 -9.20736e+04 Temperature Pressure (bar) Constr. rmsd 2.97376e+02 4.10110e+01 2.02303e-04 DD step 154479999 load imb.: force 23.8% Step Time Lambda 154480000 3089600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07664e+03 1.21149e+04 2.60804e+01 6.39106e+01 -8.88432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43692e+04 -1.51404e+04 -1.23071e+05 3.07042e+04 -9.23670e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 9.26171e+01 1.88855e-04 DD step 154484999 load imb.: force 20.8% Step Time Lambda 154485000 3089700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91694e+03 1.18375e+04 2.17400e+01 3.48085e+01 -8.88420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38376e+04 -1.50441e+04 -1.22913e+05 3.05966e+04 -9.23160e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 -3.41782e+01 1.95221e-04 DD step 154489999 load imb.: force 23.8% Step Time Lambda 154490000 3089800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04271e+03 1.21315e+04 1.68803e+01 7.03858e+01 -8.95744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43537e+04 -1.50752e+04 -1.23742e+05 3.08519e+04 -9.28900e+04 Temperature Pressure (bar) Constr. rmsd 3.02167e+02 -1.25999e+01 1.95187e-04 DD step 154494999 load imb.: force 25.4% Step Time Lambda 154495000 3089900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14124e+03 1.17973e+04 2.41848e+01 4.66140e+01 -8.89135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41999e+04 -1.50203e+04 -1.23124e+05 3.07587e+04 -9.23657e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 -2.07837e+01 1.97626e-04 DD step 154499999 load imb.: force 23.6% Step Time Lambda 154500000 3090000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94265e+03 1.17360e+04 1.54592e+01 3.84658e+01 -8.92595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.50273e+04 -1.23993e+05 3.11587e+04 -9.28343e+04 Temperature Pressure (bar) Constr. rmsd 3.05172e+02 1.73385e+02 1.96716e-04 DD step 154504999 load imb.: force 23.4% Step Time Lambda 154505000 3090100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05578e+03 1.19981e+04 3.49377e+01 6.04437e+01 -8.96024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39962e+04 -1.50662e+04 -1.23516e+05 3.05951e+04 -9.29204e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 -1.36919e+02 2.03952e-04 DD step 154509999 load imb.: force 19.7% Step Time Lambda 154510000 3090200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04314e+03 1.20355e+04 1.85780e+01 6.38981e+01 -8.91214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43456e+04 -1.50096e+04 -1.23316e+05 3.07059e+04 -9.26096e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 9.67415e+01 1.97227e-04 DD step 154514999 load imb.: force 20.1% Step Time Lambda 154515000 3090300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03138e+03 1.16611e+04 2.24730e+01 6.51195e+01 -8.87498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38942e+04 -1.49697e+04 -1.22834e+05 3.03635e+04 -9.24701e+04 Temperature Pressure (bar) Constr. rmsd 2.97383e+02 -1.14130e+01 1.85003e-04 DD step 154519999 load imb.: force 21.0% Step Time Lambda 154520000 3090400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98048e+03 1.19078e+04 3.53179e+01 4.97840e+01 -8.97425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39596e+04 -1.51270e+04 -1.23856e+05 3.08025e+04 -9.30532e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 3.38540e+01 1.97754e-04 DD step 154524999 load imb.: force 19.9% Step Time Lambda 154525000 3090500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88085e+03 1.19390e+04 1.88667e+01 5.32015e+01 -8.87734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43949e+04 -1.51789e+04 -1.23455e+05 3.04056e+04 -9.30497e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 9.50120e+01 2.07150e-04 DD step 154529999 load imb.: force 21.2% Step Time Lambda 154530000 3090600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03309e+03 1.19276e+04 2.15782e+01 6.44136e+01 -8.88487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39268e+04 -1.49403e+04 -1.22669e+05 3.05900e+04 -9.20791e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 9.10314e+01 1.86279e-04 DD step 154534999 load imb.: force 20.3% Step Time Lambda 154535000 3090700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14697e+03 1.18555e+04 1.88828e+01 4.72938e+01 -8.91139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36042e+04 -1.49325e+04 -1.22582e+05 3.05815e+04 -9.20005e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 5.54036e+01 1.95498e-04 DD step 154539999 load imb.: force 22.4% Step Time Lambda 154540000 3090800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03841e+03 1.20119e+04 1.24002e+01 3.89570e+01 -8.86932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39417e+04 -1.50805e+04 -1.22614e+05 3.10195e+04 -9.15942e+04 Temperature Pressure (bar) Constr. rmsd 3.03808e+02 4.21921e+01 2.10967e-04 DD step 154544999 load imb.: force 23.4% Step Time Lambda 154545000 3090900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21486e+03 1.19621e+04 1.31903e+01 4.25248e+01 -8.94055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45744e+04 -1.52061e+04 -1.23953e+05 3.01530e+04 -9.38003e+04 Temperature Pressure (bar) Constr. rmsd 2.95322e+02 -9.05590e+01 1.90701e-04 DD step 154549999 load imb.: force 21.0% Step Time Lambda 154550000 3091000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91869e+03 1.20306e+04 2.29918e+01 6.08141e+01 -8.97330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45300e+04 -1.49605e+04 -1.24190e+05 3.08412e+04 -9.33492e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 1.18314e+02 1.99169e-04 DD step 154554999 load imb.: force 21.7% Step Time Lambda 154555000 3091100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23649e+03 1.18421e+04 1.32380e+01 6.00716e+01 -8.98467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37642e+04 -1.50805e+04 -1.23539e+05 3.01571e+04 -9.33824e+04 Temperature Pressure (bar) Constr. rmsd 2.95362e+02 7.04481e+01 2.04653e-04 DD step 154559999 load imb.: force 24.0% Step Time Lambda 154560000 3091200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83473e+03 1.19794e+04 1.54057e+01 5.96787e+01 -8.93228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40520e+04 -1.49848e+04 -1.23471e+05 3.05445e+04 -9.29260e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -5.21587e+01 1.96329e-04 Writing checkpoint, step 154564635 at Tue Apr 7 00:49:14 2015 DD step 154564999 load imb.: force 23.5% Step Time Lambda 154565000 3091300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10700e+03 1.17099e+04 1.25649e+01 6.75610e+01 -8.93070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35566e+04 -1.49565e+04 -1.22923e+05 3.03094e+04 -9.26137e+04 Temperature Pressure (bar) Constr. rmsd 2.96854e+02 -7.88922e+01 1.95692e-04 DD step 154569999 load imb.: force 20.6% Step Time Lambda 154570000 3091400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18664e+03 1.18587e+04 2.64367e+01 6.75094e+01 -8.99112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39669e+04 -1.50678e+04 -1.23807e+05 3.09463e+04 -9.28604e+04 Temperature Pressure (bar) Constr. rmsd 3.03091e+02 1.48262e+02 2.05218e-04 DD step 154574999 load imb.: force 23.6% Step Time Lambda 154575000 3091500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04344e+03 1.19705e+04 2.12582e+01 4.71353e+01 -8.91999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45882e+04 -1.51887e+04 -1.23895e+05 3.07606e+04 -9.31339e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -4.52263e+01 2.01785e-04 DD step 154579999 load imb.: force 21.3% Step Time Lambda 154580000 3091600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29047e+03 1.18609e+04 1.50547e+01 8.89174e+01 -8.93971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38301e+04 -1.50793e+04 -1.23051e+05 3.09600e+04 -9.20912e+04 Temperature Pressure (bar) Constr. rmsd 3.03225e+02 -2.23397e+01 2.01510e-04 DD step 154584999 load imb.: force 20.6% Step Time Lambda 154585000 3091700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19745e+03 1.18765e+04 9.41144e+00 7.08910e+01 -8.98355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41900e+04 -1.50602e+04 -1.23931e+05 3.03156e+04 -9.36158e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 4.86716e+01 1.94502e-04 DD step 154589999 load imb.: force 20.7% Step Time Lambda 154590000 3091800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04273e+03 1.19362e+04 2.04195e+01 5.09232e+01 -8.92007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44157e+04 -1.50346e+04 -1.23601e+05 3.01378e+04 -9.34630e+04 Temperature Pressure (bar) Constr. rmsd 2.95173e+02 4.74541e+01 1.89814e-04 DD step 154594999 load imb.: force 21.3% Step Time Lambda 154595000 3091900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09900e+03 1.19041e+04 2.30968e+01 6.02698e+01 -8.97777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36212e+04 -1.49549e+04 -1.23267e+05 3.07569e+04 -9.25103e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 6.91972e+00 2.13202e-04 DD step 154599999 load imb.: force 21.8% Step Time Lambda 154600000 3092000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99065e+03 1.20711e+04 8.50980e+00 4.88863e+01 -8.95411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41797e+04 -1.50066e+04 -1.23608e+05 3.04713e+04 -9.31369e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 -7.37477e+01 1.88890e-04 DD step 154604999 load imb.: force 21.3% Step Time Lambda 154605000 3092100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07293e+03 1.19689e+04 2.90749e+01 5.81139e+01 -8.92016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37235e+04 -1.49951e+04 -1.22791e+05 3.06023e+04 -9.21888e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -3.52987e+01 2.06410e-04 DD step 154609999 load imb.: force 22.7% Step Time Lambda 154610000 3092200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02853e+03 1.20240e+04 9.85759e+00 4.33931e+01 -8.93929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45630e+04 -1.51650e+04 -1.24015e+05 2.99482e+04 -9.40670e+04 Temperature Pressure (bar) Constr. rmsd 2.93316e+02 1.98534e+01 1.95262e-04 DD step 154614999 load imb.: force 21.6% Step Time Lambda 154615000 3092300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92848e+03 1.18283e+04 1.69170e+01 5.43705e+01 -8.92573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35569e+04 -1.49552e+04 -1.22941e+05 3.06145e+04 -9.23268e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 -5.84980e+01 1.98004e-04 DD step 154619999 load imb.: force 23.3% Step Time Lambda 154620000 3092400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09820e+03 1.17023e+04 8.11444e+00 5.46476e+01 -8.93560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40631e+04 -1.51132e+04 -1.23669e+05 3.04240e+04 -9.32450e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 1.12336e+02 1.90121e-04 DD step 154624999 load imb.: force 25.5% Step Time Lambda 154625000 3092500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06665e+03 1.18479e+04 2.96484e+01 5.58277e+01 -8.97179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38527e+04 -1.50181e+04 -1.23589e+05 3.11002e+04 -9.24886e+04 Temperature Pressure (bar) Constr. rmsd 3.04599e+02 -6.51698e+01 1.88591e-04 DD step 154629999 load imb.: force 20.8% Step Time Lambda 154630000 3092600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07022e+03 1.17518e+04 1.09866e+01 5.54455e+01 -8.94648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38884e+04 -1.49528e+04 -1.23418e+05 3.04224e+04 -9.29951e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -1.56117e+01 2.03036e-04 DD step 154634999 load imb.: force 24.3% Step Time Lambda 154635000 3092700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96942e+03 1.18696e+04 8.68366e+00 5.82927e+01 -8.89526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37162e+04 -1.48456e+04 -1.22608e+05 3.06053e+04 -9.20030e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 -2.94532e+01 1.91961e-04 DD step 154639999 load imb.: force 26.2% Step Time Lambda 154640000 3092800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14068e+03 1.18903e+04 1.63532e+01 7.16397e+01 -8.93915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42442e+04 -1.49848e+04 -1.23502e+05 3.00070e+04 -9.34947e+04 Temperature Pressure (bar) Constr. rmsd 2.93892e+02 2.14691e+01 1.92800e-04 DD step 154644999 load imb.: force 18.2% Step Time Lambda 154645000 3092900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88169e+03 1.17408e+04 2.06946e+01 3.97596e+01 -8.91786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37978e+04 -1.48716e+04 -1.23165e+05 3.08843e+04 -9.22807e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 6.28336e+00 1.89975e-04 DD step 154649999 load imb.: force 19.0% Step Time Lambda 154650000 3093000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19501e+03 1.20109e+04 1.94210e+01 6.52603e+01 -8.95238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41155e+04 -1.51945e+04 -1.23543e+05 3.05894e+04 -9.29539e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 -9.32609e+01 1.98622e-04 DD step 154654999 load imb.: force 25.0% Step Time Lambda 154655000 3093100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09822e+03 1.20100e+04 1.08644e+01 4.93592e+01 -8.89962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44558e+04 -1.49604e+04 -1.23244e+05 3.05801e+04 -9.26640e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 1.72551e+02 2.02366e-04 DD step 154659999 load imb.: force 23.4% Step Time Lambda 154660000 3093200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00159e+03 1.20758e+04 8.13816e+00 3.70837e+01 -8.94586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39627e+04 -1.49872e+04 -1.23286e+05 3.02577e+04 -9.30282e+04 Temperature Pressure (bar) Constr. rmsd 2.96348e+02 -8.79057e+00 1.98856e-04 DD step 154664999 load imb.: force 23.7% Step Time Lambda 154665000 3093300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31558e+03 1.18723e+04 3.57067e+01 9.03044e+01 -8.94980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43879e+04 -1.51120e+04 -1.23684e+05 3.06894e+04 -9.29946e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 1.08409e+02 1.90680e-04 DD step 154669999 load imb.: force 23.5% Step Time Lambda 154670000 3093400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97663e+03 1.18900e+04 3.47092e+01 7.59004e+01 -8.96493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39671e+04 -1.50225e+04 -1.23662e+05 3.08711e+04 -9.27905e+04 Temperature Pressure (bar) Constr. rmsd 3.02355e+02 -1.67928e+01 1.92408e-04 DD step 154674999 load imb.: force 23.9% Step Time Lambda 154675000 3093500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93516e+03 1.20492e+04 1.29287e+01 7.48732e+01 -8.89646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43328e+04 -1.51100e+04 -1.23335e+05 3.08215e+04 -9.25137e+04 Temperature Pressure (bar) Constr. rmsd 3.01870e+02 4.32926e+01 2.08671e-04 DD step 154679999 load imb.: force 24.5% Step Time Lambda 154680000 3093600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00289e+03 1.19311e+04 2.30094e+01 5.41482e+01 -8.87782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43910e+04 -1.51273e+04 -1.23285e+05 3.07377e+04 -9.25477e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 -1.63177e+01 1.99662e-04 DD step 154684999 load imb.: force 20.2% Step Time Lambda 154685000 3093700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06594e+03 1.17634e+04 1.04759e+01 9.23291e+01 -8.95391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36021e+04 -1.49618e+04 -1.23171e+05 3.01818e+04 -9.29891e+04 Temperature Pressure (bar) Constr. rmsd 2.95603e+02 -3.52827e-01 1.89955e-04 DD step 154689999 load imb.: force 22.7% Step Time Lambda 154690000 3093800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99680e+03 1.20339e+04 2.19355e+01 4.17323e+01 -8.91640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42183e+04 -1.51320e+04 -1.23420e+05 3.03092e+04 -9.31107e+04 Temperature Pressure (bar) Constr. rmsd 2.96852e+02 2.86820e+01 1.88595e-04 DD step 154694999 load imb.: force 24.7% Step Time Lambda 154695000 3093900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93785e+03 1.20444e+04 2.31926e+01 6.02511e+01 -8.93302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34988e+04 -1.50853e+04 -1.22849e+05 3.07051e+04 -9.21435e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -6.78027e+01 1.95561e-04 DD step 154699999 load imb.: force 21.8% Step Time Lambda 154700000 3094000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07081e+03 1.21680e+04 1.20263e+01 5.10779e+01 -8.91258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43129e+04 -1.51879e+04 -1.23325e+05 3.05044e+04 -9.28203e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 3.78683e+01 2.00673e-04 DD step 154704999 load imb.: force 27.9% Step Time Lambda 154705000 3094100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12504e+03 1.20270e+04 1.20328e+01 5.10167e+01 -8.93155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43434e+04 -1.50683e+04 -1.23512e+05 3.04103e+04 -9.31018e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 -8.94972e+01 2.05889e-04 DD step 154709999 load imb.: force 22.7% Step Time Lambda 154710000 3094200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06396e+03 1.18096e+04 7.48172e+00 4.59817e+01 -8.92624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41287e+04 -1.50109e+04 -1.23475e+05 3.07065e+04 -9.27684e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 -4.02037e+01 1.92584e-04 DD step 154714999 load imb.: force 23.9% Step Time Lambda 154715000 3094300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92250e+03 1.18547e+04 1.76489e+01 5.95220e+01 -8.86073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40016e+04 -1.49571e+04 -1.22712e+05 3.08336e+04 -9.18781e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 7.51346e+01 2.04124e-04 DD step 154719999 load imb.: force 20.9% Step Time Lambda 154720000 3094400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08178e+03 1.18640e+04 1.76678e+01 3.89032e+01 -8.98649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39709e+04 -1.49985e+04 -1.23832e+05 3.04089e+04 -9.34231e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 3.11604e+01 2.06044e-04 DD step 154724999 load imb.: force 22.1% Step Time Lambda 154725000 3094500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13034e+03 1.18209e+04 1.45469e+01 6.74845e+01 -8.93070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33916e+04 -1.50120e+04 -1.22677e+05 3.03359e+04 -9.23415e+04 Temperature Pressure (bar) Constr. rmsd 2.97113e+02 -5.29017e+00 1.92031e-04 DD step 154729999 load imb.: force 27.4% Step Time Lambda 154730000 3094600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88695e+03 1.19715e+04 1.60823e+01 6.96440e+01 -8.88118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43169e+04 -1.50137e+04 -1.23198e+05 3.05737e+04 -9.26244e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 -8.90369e+01 2.00250e-04 DD step 154734999 load imb.: force 21.4% Step Time Lambda 154735000 3094700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05845e+03 1.19972e+04 9.14788e+00 6.45600e+01 -8.91924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37530e+04 -1.50339e+04 -1.22850e+05 3.11532e+04 -9.16966e+04 Temperature Pressure (bar) Constr. rmsd 3.05118e+02 1.21197e+02 1.94389e-04 DD step 154739999 load imb.: force 19.9% Step Time Lambda 154740000 3094800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14984e+03 1.18698e+04 1.91122e+01 4.43304e+01 -8.90847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44126e+04 -1.51262e+04 -1.23540e+05 3.03728e+04 -9.31677e+04 Temperature Pressure (bar) Constr. rmsd 2.97474e+02 1.56418e+01 1.99565e-04 DD step 154744999 load imb.: force 24.5% Step Time Lambda 154745000 3094900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22410e+03 1.17470e+04 1.92908e+01 6.82123e+01 -8.91748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42104e+04 -1.50056e+04 -1.23332e+05 3.10703e+04 -9.22619e+04 Temperature Pressure (bar) Constr. rmsd 3.04306e+02 1.31694e+02 2.03316e-04 DD step 154749999 load imb.: force 25.0% Step Time Lambda 154750000 3095000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05938e+03 1.18223e+04 9.89164e+00 5.74273e+01 -8.90375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36781e+04 -1.50036e+04 -1.22770e+05 3.08862e+04 -9.18841e+04 Temperature Pressure (bar) Constr. rmsd 3.02503e+02 2.27869e+01 1.94814e-04 DD step 154754999 load imb.: force 22.2% Step Time Lambda 154755000 3095100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10112e+03 1.17079e+04 2.38506e+01 6.33411e+01 -8.88002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39990e+04 -1.49819e+04 -1.22885e+05 3.03229e+04 -9.25620e+04 Temperature Pressure (bar) Constr. rmsd 2.96985e+02 3.40466e+01 1.89474e-04 DD step 154759999 load imb.: force 24.2% Step Time Lambda 154760000 3095200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09946e+03 1.20258e+04 1.05582e+01 5.18055e+01 -8.94677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.51237e+04 -1.23416e+05 3.06031e+04 -9.28133e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 6.40896e+01 1.99626e-04 DD step 154764999 load imb.: force 25.9% Step Time Lambda 154765000 3095300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21388e+03 1.18751e+04 1.77662e+01 5.85037e+01 -8.91403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40093e+04 -1.50663e+04 -1.23051e+05 3.12591e+04 -9.17915e+04 Temperature Pressure (bar) Constr. rmsd 3.06155e+02 1.62998e+02 1.96469e-04 DD step 154769999 load imb.: force 23.8% Step Time Lambda 154770000 3095400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99044e+03 1.18030e+04 2.12302e+01 5.45273e+01 -8.90659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37511e+04 -1.50183e+04 -1.22966e+05 3.08051e+04 -9.21610e+04 Temperature Pressure (bar) Constr. rmsd 3.01708e+02 7.00611e+01 1.93328e-04 DD step 154774999 load imb.: force 24.5% Step Time Lambda 154775000 3095500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13082e+03 1.19322e+04 1.20413e+01 5.22057e+01 -8.93701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39146e+04 -1.50334e+04 -1.23191e+05 3.07788e+04 -9.24121e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 1.97149e+01 1.92616e-04 DD step 154779999 load imb.: force 23.4% Step Time Lambda 154780000 3095600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91374e+03 1.20006e+04 2.45640e+01 5.35031e+01 -8.95051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41761e+04 -1.51183e+04 -1.23807e+05 3.03883e+04 -9.34188e+04 Temperature Pressure (bar) Constr. rmsd 2.97627e+02 -5.75501e+01 1.87214e-04 DD step 154784999 load imb.: force 22.5% Step Time Lambda 154785000 3095700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94853e+03 1.17949e+04 2.25023e+01 4.69021e+01 -8.88331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37324e+04 -1.48581e+04 -1.22611e+05 3.05758e+04 -9.20350e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -4.74225e+01 1.94024e-04 DD step 154789999 load imb.: force 22.7% Step Time Lambda 154790000 3095800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98735e+03 1.17800e+04 1.17537e+01 7.63931e+01 -8.91996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37696e+04 -1.49324e+04 -1.23046e+05 3.06809e+04 -9.23652e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 5.91574e+01 2.01677e-04 DD step 154794999 load imb.: force 25.7% Step Time Lambda 154795000 3095900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02680e+03 1.18528e+04 2.86330e+01 7.34174e+01 -8.89882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37730e+04 -1.49285e+04 -1.22708e+05 3.05215e+04 -9.21866e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 3.99219e+01 1.96192e-04 DD step 154799999 load imb.: force 27.6% Step Time Lambda 154800000 3096000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98765e+03 1.18720e+04 1.74029e+01 5.06254e+01 -8.92966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37532e+04 -1.50759e+04 -1.23198e+05 3.09942e+04 -9.22038e+04 Temperature Pressure (bar) Constr. rmsd 3.03561e+02 -1.42238e+01 1.92659e-04 DD step 154804999 load imb.: force 20.4% Step Time Lambda 154805000 3096100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16475e+03 1.22009e+04 1.97222e+01 6.26817e+01 -8.95134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43329e+04 -1.51614e+04 -1.23560e+05 3.00859e+04 -9.34737e+04 Temperature Pressure (bar) Constr. rmsd 2.94665e+02 5.92286e+01 1.97616e-04 DD step 154809999 load imb.: force 23.4% Step Time Lambda 154810000 3096200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94498e+03 1.17867e+04 1.78007e+01 7.99986e+01 -8.91016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39917e+04 -1.49443e+04 -1.23208e+05 3.06944e+04 -9.25138e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 -5.94412e+01 1.95324e-04 DD step 154814999 load imb.: force 23.3% Step Time Lambda 154815000 3096300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97860e+03 1.23218e+04 1.71788e+01 8.97902e+01 -8.90454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44008e+04 -1.52020e+04 -1.23241e+05 3.05531e+04 -9.26878e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 3.58040e+01 1.90760e-04 DD step 154819999 load imb.: force 19.7% Step Time Lambda 154820000 3096400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08340e+03 1.19321e+04 1.66640e+01 6.38910e+01 -8.94842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37048e+04 -1.50420e+04 -1.23135e+05 3.04688e+04 -9.26661e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 1.92815e+01 1.87631e-04 DD step 154824999 load imb.: force 25.9% Step Time Lambda 154825000 3096500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00827e+03 1.20469e+04 2.44211e+01 5.14654e+01 -8.94108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37563e+04 -1.50103e+04 -1.23046e+05 3.11270e+04 -9.19194e+04 Temperature Pressure (bar) Constr. rmsd 3.04861e+02 -5.66615e+01 2.11569e-04 DD step 154829999 load imb.: force 22.7% Step Time Lambda 154830000 3096600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98578e+03 1.17413e+04 1.94805e+01 5.56634e+01 -8.95030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33000e+04 -1.48891e+04 -1.22890e+05 3.14306e+04 -9.14593e+04 Temperature Pressure (bar) Constr. rmsd 3.07835e+02 -1.61975e+01 2.15045e-04 DD step 154834999 load imb.: force 22.1% Step Time Lambda 154835000 3096700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99127e+03 1.21102e+04 9.80027e+00 3.76301e+01 -8.91412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47743e+04 -1.52339e+04 -1.24001e+05 3.07640e+04 -9.32365e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 1.14850e+02 1.96281e-04 DD step 154839999 load imb.: force 22.2% Step Time Lambda 154840000 3096800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20177e+03 1.18604e+04 1.94347e+01 6.61422e+01 -8.92365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42482e+04 -1.51910e+04 -1.23528e+05 3.05003e+04 -9.30276e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 1.13293e+02 2.03873e-04 DD step 154844999 load imb.: force 22.8% Step Time Lambda 154845000 3096900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97168e+03 1.18521e+04 1.54116e+01 7.03278e+01 -8.90345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35565e+04 -1.49718e+04 -1.22653e+05 3.14033e+04 -9.12500e+04 Temperature Pressure (bar) Constr. rmsd 3.07568e+02 3.94916e+01 1.86716e-04 DD step 154849999 load imb.: force 22.7% Step Time Lambda 154850000 3097000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90935e+03 1.20622e+04 1.74339e+01 6.25468e+01 -8.94472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38574e+04 -1.50487e+04 -1.23302e+05 3.05877e+04 -9.27140e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 -5.54141e+01 2.02011e-04 DD step 154854999 load imb.: force 22.5% Step Time Lambda 154855000 3097100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02525e+03 1.20863e+04 2.43179e+01 4.14021e+01 -8.94347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42361e+04 -1.50989e+04 -1.23592e+05 3.03172e+04 -9.32752e+04 Temperature Pressure (bar) Constr. rmsd 2.96930e+02 1.79773e+01 2.10730e-04 DD step 154859999 load imb.: force 18.7% Step Time Lambda 154860000 3097200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99785e+03 1.17120e+04 1.38051e+01 4.19379e+01 -8.91284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42408e+04 -1.50535e+04 -1.23657e+05 3.04239e+04 -9.32332e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -2.22120e+01 1.89562e-04 DD step 154864999 load imb.: force 24.0% Step Time Lambda 154865000 3097300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05923e+03 1.20478e+04 1.37375e+01 5.00840e+01 -8.84251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47552e+04 -1.51301e+04 -1.23139e+05 3.02038e+04 -9.29356e+04 Temperature Pressure (bar) Constr. rmsd 2.95820e+02 5.54205e+01 1.96065e-04 DD step 154869999 load imb.: force 22.3% Step Time Lambda 154870000 3097400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04706e+03 1.17419e+04 9.50976e+00 6.27183e+01 -8.94797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37694e+04 -1.50881e+04 -1.23476e+05 3.05035e+04 -9.29724e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 5.86748e+01 1.94784e-04 DD step 154874999 load imb.: force 24.5% Step Time Lambda 154875000 3097500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99037e+03 1.18962e+04 1.06895e+01 6.57177e+01 -8.95356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45429e+04 -1.50488e+04 -1.24164e+05 3.04114e+04 -9.37529e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 3.10793e+01 2.06026e-04 DD step 154879999 load imb.: force 22.4% Step Time Lambda 154880000 3097600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25496e+03 1.16767e+04 1.73443e+01 6.13097e+01 -8.95095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33678e+04 -1.49684e+04 -1.22835e+05 3.03906e+04 -9.24447e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 -9.09142e+01 1.89962e-04 DD step 154884999 load imb.: force 22.4% Step Time Lambda 154885000 3097700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81064e+03 1.17805e+04 1.75110e+01 6.08719e+01 -8.95531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35389e+04 -1.48277e+04 -1.23250e+05 3.11774e+04 -9.20728e+04 Temperature Pressure (bar) Constr. rmsd 3.05355e+02 -6.59614e+01 1.97304e-04 DD step 154889999 load imb.: force 23.3% Step Time Lambda 154890000 3097800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97998e+03 1.17071e+04 1.13968e+01 7.02095e+01 -8.89724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37405e+04 -1.48889e+04 -1.22833e+05 3.07115e+04 -9.21217e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 -1.77482e+01 1.94776e-04 DD step 154894999 load imb.: force 24.3% Step Time Lambda 154895000 3097900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05776e+03 1.19678e+04 1.20046e+01 6.75315e+01 -8.91774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43336e+04 -1.50319e+04 -1.23438e+05 3.03721e+04 -9.30657e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 -2.96018e+01 1.89494e-04 DD step 154899999 load imb.: force 22.7% Step Time Lambda 154900000 3098000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03182e+03 1.19707e+04 1.45963e+01 3.14485e+01 -8.97122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38265e+04 -1.49433e+04 -1.23433e+05 3.02768e+04 -9.31566e+04 Temperature Pressure (bar) Constr. rmsd 2.96534e+02 8.31258e+01 1.96836e-04 DD step 154904999 load imb.: force 17.9% Step Time Lambda 154905000 3098100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22057e+03 1.15621e+04 1.03103e+01 4.66736e+01 -8.92631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35391e+04 -1.48992e+04 -1.22862e+05 3.07496e+04 -9.21121e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -1.84248e+01 1.89541e-04 DD step 154909999 load imb.: force 19.4% Step Time Lambda 154910000 3098200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10638e+03 1.18969e+04 1.60008e+01 5.19488e+01 -8.95863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37266e+04 -1.49497e+04 -1.23191e+05 3.08104e+04 -9.23810e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 6.24487e+01 1.99062e-04 DD step 154914999 load imb.: force 22.3% Step Time Lambda 154915000 3098300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19367e+03 1.18484e+04 1.35666e+01 5.98293e+01 -8.93678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39574e+04 -1.50220e+04 -1.23232e+05 3.07197e+04 -9.25120e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 -8.91150e+01 2.02391e-04 DD step 154919999 load imb.: force 20.8% Step Time Lambda 154920000 3098400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10214e+03 1.18725e+04 1.09334e+01 5.39832e+01 -8.95306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37567e+04 -1.50951e+04 -1.23343e+05 3.08422e+04 -9.25006e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 -1.50041e+01 2.03248e-04 DD step 154924999 load imb.: force 21.7% Step Time Lambda 154925000 3098500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82721e+03 1.17084e+04 1.27224e+01 5.45433e+01 -8.86426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39081e+04 -1.48912e+04 -1.22839e+05 3.11204e+04 -9.17187e+04 Temperature Pressure (bar) Constr. rmsd 3.04796e+02 -1.79257e+01 1.97101e-04 DD step 154929999 load imb.: force 21.3% Step Time Lambda 154930000 3098600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04999e+03 1.17399e+04 2.94647e+01 4.44458e+01 -8.94609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37471e+04 -1.50353e+04 -1.23379e+05 3.08096e+04 -9.25699e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 -7.53300e+01 2.09029e-04 DD step 154934999 load imb.: force 24.5% Step Time Lambda 154935000 3098700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86560e+03 1.18447e+04 1.35020e+01 5.09768e+01 -8.89955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40804e+04 -1.49680e+04 -1.23269e+05 3.03269e+04 -9.29423e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 -3.07659e+01 1.95295e-04 DD step 154939999 load imb.: force 21.7% Step Time Lambda 154940000 3098800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98962e+03 1.19912e+04 1.54464e+01 6.95546e+01 -8.98826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35293e+04 -1.51450e+04 -1.23491e+05 3.03954e+04 -9.30957e+04 Temperature Pressure (bar) Constr. rmsd 2.97696e+02 -5.23122e+01 1.84869e-04 DD step 154944999 load imb.: force 24.3% Step Time Lambda 154945000 3098900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13137e+03 1.19600e+04 1.01434e+01 4.73940e+01 -8.98386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38293e+04 -1.51481e+04 -1.23667e+05 3.07021e+04 -9.29649e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 6.50576e-01 1.90028e-04 DD step 154949999 load imb.: force 21.7% Step Time Lambda 154950000 3099000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13306e+03 1.19658e+04 1.90255e+01 5.63334e+01 -8.91881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41978e+04 -1.50032e+04 -1.23215e+05 3.06936e+04 -9.25213e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 1.67198e+02 2.04448e-04 DD step 154954999 load imb.: force 25.6% Step Time Lambda 154955000 3099100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81626e+03 1.18527e+04 3.44199e+01 5.82078e+01 -8.91300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39462e+04 -1.50083e+04 -1.23323e+05 3.05184e+04 -9.28046e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 3.99606e+00 1.96454e-04 DD step 154959999 load imb.: force 21.1% Step Time Lambda 154960000 3099200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05749e+03 1.20583e+04 1.71803e+01 6.17653e+01 -8.95675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43025e+04 -1.51618e+04 -1.23837e+05 3.07124e+04 -9.31247e+04 Temperature Pressure (bar) Constr. rmsd 3.00800e+02 -5.60622e+00 1.89201e-04 DD step 154964999 load imb.: force 20.2% Step Time Lambda 154965000 3099300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96792e+03 1.20136e+04 1.30148e+01 5.58967e+01 -8.95031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46737e+04 -1.51624e+04 -1.24289e+05 3.10212e+04 -9.32676e+04 Temperature Pressure (bar) Constr. rmsd 3.03825e+02 2.91015e+01 2.01710e-04 DD step 154969999 load imb.: force 24.1% Step Time Lambda 154970000 3099400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95876e+03 1.17744e+04 2.65545e+01 7.18343e+01 -8.96511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31027e+04 -1.48388e+04 -1.22761e+05 3.03922e+04 -9.23689e+04 Temperature Pressure (bar) Constr. rmsd 2.97665e+02 -1.96065e+01 1.84317e-04 DD step 154974999 load imb.: force 23.2% Step Time Lambda 154975000 3099500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02100e+03 1.19022e+04 1.55997e+01 7.39551e+01 -8.92508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41343e+04 -1.50083e+04 -1.23381e+05 3.02676e+04 -9.31130e+04 Temperature Pressure (bar) Constr. rmsd 2.96444e+02 2.51416e+01 1.92413e-04 DD step 154979999 load imb.: force 22.6% Step Time Lambda 154980000 3099600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10981e+03 1.19055e+04 1.85506e+01 4.56797e+01 -8.94691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39661e+04 -1.50039e+04 -1.23360e+05 3.03458e+04 -9.30138e+04 Temperature Pressure (bar) Constr. rmsd 2.97210e+02 -6.11865e+01 1.92957e-04 DD step 154984999 load imb.: force 24.7% Step Time Lambda 154985000 3099700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19349e+03 1.19055e+04 1.07401e+01 5.47036e+01 -8.93840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42347e+04 -1.51750e+04 -1.23629e+05 3.07318e+04 -9.28974e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 -1.87475e+01 1.98838e-04 DD step 154989999 load imb.: force 21.7% Step Time Lambda 154990000 3099800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28488e+03 1.20742e+04 1.60091e+01 5.02938e+01 -8.94600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45298e+04 -1.52604e+04 -1.23825e+05 3.09895e+04 -9.28353e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 2.32360e+01 1.95287e-04 DD step 154994999 load imb.: force 20.7% Step Time Lambda 154995000 3099900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86653e+03 1.17389e+04 2.46011e+01 4.12819e+01 -8.92934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38274e+04 -1.49402e+04 -1.23390e+05 3.07622e+04 -9.26274e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 3.91379e+01 2.05501e-04 DD step 154999999 load imb.: force 19.4% Step Time Lambda 155000000 3100000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86780e+03 1.20443e+04 1.52264e+01 4.88497e+01 -8.94323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39559e+04 -1.48939e+04 -1.23306e+05 3.04447e+04 -9.28612e+04 Temperature Pressure (bar) Constr. rmsd 2.98179e+02 3.34355e+01 1.92821e-04 DD step 155004999 load imb.: force 24.5% Step Time Lambda 155005000 3100100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94109e+03 1.22048e+04 1.67978e+01 7.68213e+01 -8.92348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42694e+04 -1.50893e+04 -1.23354e+05 3.05104e+04 -9.28435e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 9.49299e+01 1.92653e-04 DD step 155009999 load imb.: force 22.0% Step Time Lambda 155010000 3100200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08100e+03 1.20558e+04 1.61553e+01 7.04592e+01 -8.91644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42268e+04 -1.50898e+04 -1.23258e+05 3.01069e+04 -9.31507e+04 Temperature Pressure (bar) Constr. rmsd 2.94870e+02 1.35820e+01 1.96664e-04 DD step 155014999 load imb.: force 25.9% Step Time Lambda 155015000 3100300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23164e+03 1.20983e+04 1.51276e+01 5.55105e+01 -8.92597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44416e+04 -1.49476e+04 -1.23248e+05 3.05825e+04 -9.26658e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -4.10576e+01 2.07575e-04 DD step 155019999 load imb.: force 21.6% Step Time Lambda 155020000 3100400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08364e+03 1.20311e+04 1.43979e+01 4.51930e+01 -8.96058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40115e+04 -1.50601e+04 -1.23503e+05 3.02662e+04 -9.32370e+04 Temperature Pressure (bar) Constr. rmsd 2.96430e+02 -2.81287e+01 2.11425e-04 Writing checkpoint, step 155021330 at Tue Apr 7 01:04:14 2015 DD step 155024999 load imb.: force 23.3% Step Time Lambda 155025000 3100500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23767e+03 1.18106e+04 2.22503e+01 4.44585e+01 -8.99490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38541e+04 -1.50456e+04 -1.23734e+05 3.12367e+04 -9.24971e+04 Temperature Pressure (bar) Constr. rmsd 3.05935e+02 1.55983e+01 2.03276e-04 DD step 155029999 load imb.: force 20.5% Step Time Lambda 155030000 3100600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.16222e+04 2.20012e+01 6.81054e+01 -8.90933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34003e+04 -1.49295e+04 -1.22653e+05 3.07162e+04 -9.19371e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 -6.55948e+01 1.88916e-04 DD step 155034999 load imb.: force 21.6% Step Time Lambda 155035000 3100700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98307e+03 1.19352e+04 1.71373e+01 7.24775e+01 -8.88941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36845e+04 -1.50882e+04 -1.22659e+05 3.05284e+04 -9.21305e+04 Temperature Pressure (bar) Constr. rmsd 2.98999e+02 -8.97573e+01 2.01972e-04 DD step 155039999 load imb.: force 23.6% Step Time Lambda 155040000 3100800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08084e+03 1.17897e+04 1.44162e+01 5.27966e+01 -8.92193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42930e+04 -1.50769e+04 -1.23651e+05 3.11245e+04 -9.25269e+04 Temperature Pressure (bar) Constr. rmsd 3.04836e+02 -6.30675e+01 2.05520e-04 DD step 155044999 load imb.: force 24.1% Step Time Lambda 155045000 3100900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95923e+03 1.17782e+04 1.34210e+01 5.46536e+01 -8.95716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30413e+04 -1.48035e+04 -1.22611e+05 3.08718e+04 -9.17392e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 -6.87614e+01 1.98634e-04 DD step 155049999 load imb.: force 22.6% Step Time Lambda 155050000 3101000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09778e+03 1.18045e+04 9.94594e+00 6.82625e+01 -8.94358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38132e+04 -1.50303e+04 -1.23299e+05 3.06111e+04 -9.26878e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 -6.47421e+01 2.03239e-04 DD step 155054999 load imb.: force 18.9% Step Time Lambda 155055000 3101100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97896e+03 1.21225e+04 1.68869e+01 5.97269e+01 -8.93397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41457e+04 -1.50862e+04 -1.23394e+05 3.06824e+04 -9.27112e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 3.05928e+01 1.99287e-04 DD step 155059999 load imb.: force 28.1% Step Time Lambda 155060000 3101200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98028e+03 1.18351e+04 1.23097e+01 8.58800e+01 -8.91120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41059e+04 -1.49831e+04 -1.23287e+05 3.05729e+04 -9.27146e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 -1.63897e+00 1.96060e-04 DD step 155064999 load imb.: force 21.7% Step Time Lambda 155065000 3101300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17211e+03 1.20980e+04 2.06030e+01 4.73230e+01 -8.95622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46161e+04 -1.52171e+04 -1.24057e+05 3.01884e+04 -9.38690e+04 Temperature Pressure (bar) Constr. rmsd 2.95669e+02 -6.36209e+01 1.99410e-04 DD step 155069999 load imb.: force 20.7% Step Time Lambda 155070000 3101400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09999e+03 1.20309e+04 1.40235e+01 7.15856e+01 -8.96913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.51064e+04 -1.23573e+05 3.08256e+04 -9.27471e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 1.86419e+01 1.99688e-04 DD step 155074999 load imb.: force 23.9% Step Time Lambda 155075000 3101500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19735e+03 1.18277e+04 1.60038e+01 7.84955e+01 -8.90319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35132e+04 -1.50066e+04 -1.22432e+05 3.03872e+04 -9.20450e+04 Temperature Pressure (bar) Constr. rmsd 2.97616e+02 -7.97424e+01 1.91321e-04 DD step 155079999 load imb.: force 25.9% Step Time Lambda 155080000 3101600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00327e+03 1.19871e+04 1.90078e+01 5.54570e+01 -8.95109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42162e+04 -1.51149e+04 -1.23777e+05 3.06105e+04 -9.31667e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 7.63209e+01 1.95373e-04 DD step 155084999 load imb.: force 22.1% Step Time Lambda 155085000 3101700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02151e+03 1.18005e+04 1.34679e+01 5.51858e+01 -8.93882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40239e+04 -1.49961e+04 -1.23517e+05 3.07116e+04 -9.28059e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 5.72507e+00 2.00588e-04 DD step 155089999 load imb.: force 21.4% Step Time Lambda 155090000 3101800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89325e+03 1.18749e+04 1.53674e+01 5.17332e+01 -8.94085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44511e+04 -1.49694e+04 -1.23994e+05 3.03363e+04 -9.36573e+04 Temperature Pressure (bar) Constr. rmsd 2.97117e+02 -8.60647e+01 2.01555e-04 DD step 155094999 load imb.: force 25.4% Step Time Lambda 155095000 3101900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94209e+03 1.19895e+04 1.68377e+01 8.12448e+01 -8.91447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38812e+04 -1.50142e+04 -1.23010e+05 3.09748e+04 -9.20357e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 8.32302e+01 2.02435e-04 DD step 155099999 load imb.: force 21.8% Step Time Lambda 155100000 3102000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93480e+03 1.18515e+04 1.07815e+01 4.71958e+01 -8.93833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36742e+04 -1.48235e+04 -1.23037e+05 3.10349e+04 -9.20019e+04 Temperature Pressure (bar) Constr. rmsd 3.03959e+02 -9.98680e+00 2.00651e-04 DD step 155104999 load imb.: force 23.6% Step Time Lambda 155105000 3102100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12158e+03 1.20070e+04 2.24349e+01 5.47546e+01 -9.01194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36364e+04 -1.49589e+04 -1.23509e+05 3.10485e+04 -9.24605e+04 Temperature Pressure (bar) Constr. rmsd 3.04093e+02 3.09133e+01 2.12646e-04 DD step 155109999 load imb.: force 22.5% Step Time Lambda 155110000 3102200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02181e+03 1.20819e+04 1.63878e+01 6.39274e+01 -8.90447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42394e+04 -1.52166e+04 -1.23317e+05 3.04075e+04 -9.29091e+04 Temperature Pressure (bar) Constr. rmsd 2.97814e+02 -7.59614e+01 2.01602e-04 DD step 155114999 load imb.: force 24.4% Step Time Lambda 155115000 3102300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04744e+03 1.19398e+04 1.90167e+01 6.77047e+01 -8.97986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42770e+04 -1.49342e+04 -1.23936e+05 3.06094e+04 -9.33264e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 5.61293e+01 2.08031e-04 DD step 155119999 load imb.: force 20.9% Step Time Lambda 155120000 3102400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88379e+03 1.19167e+04 1.57932e+01 9.91528e+01 -8.89614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37862e+04 -1.49602e+04 -1.22792e+05 3.05183e+04 -9.22740e+04 Temperature Pressure (bar) Constr. rmsd 2.98900e+02 1.18789e+01 1.96208e-04 DD step 155124999 load imb.: force 18.2% Step Time Lambda 155125000 3102500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09460e+03 1.19514e+04 1.90283e+01 5.18933e+01 -8.92661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36741e+04 -1.50451e+04 -1.22868e+05 3.03058e+04 -9.25626e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 2.77733e+01 1.89330e-04 DD step 155129999 load imb.: force 22.8% Step Time Lambda 155130000 3102600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98753e+03 1.19545e+04 2.58102e+01 4.97598e+01 -8.88712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.50169e+04 -1.23116e+05 3.06861e+04 -9.24300e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 7.20928e+01 1.90730e-04 DD step 155134999 load imb.: force 18.6% Step Time Lambda 155135000 3102700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20251e+03 1.20450e+04 1.42823e+01 6.71761e+01 -8.97515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42998e+04 -1.51312e+04 -1.23854e+05 3.03517e+04 -9.35018e+04 Temperature Pressure (bar) Constr. rmsd 2.97268e+02 -6.80906e+00 1.97172e-04 DD step 155139999 load imb.: force 21.8% Step Time Lambda 155140000 3102800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17572e+03 1.20665e+04 1.39477e+01 4.97295e+01 -8.92430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47442e+04 -1.51686e+04 -1.23850e+05 3.04780e+04 -9.33719e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 8.87936e+01 1.95923e-04 DD step 155144999 load imb.: force 19.4% Step Time Lambda 155145000 3102900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03438e+03 1.18273e+04 1.50047e+01 6.38635e+01 -8.94681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39355e+04 -1.50357e+04 -1.23499e+05 3.13797e+04 -9.21191e+04 Temperature Pressure (bar) Constr. rmsd 3.07336e+02 -2.40617e+01 2.02633e-04 DD step 155149999 load imb.: force 21.9% Step Time Lambda 155150000 3103000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10583e+03 1.17539e+04 1.32808e+01 5.27926e+01 -8.94456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38945e+04 -1.50205e+04 -1.23435e+05 3.05384e+04 -9.28965e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -2.02348e+01 1.94007e-04 DD step 155154999 load imb.: force 21.8% Step Time Lambda 155155000 3103100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97564e+03 1.18793e+04 2.11918e+01 5.69386e+01 -8.94155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42711e+04 -1.50490e+04 -1.23802e+05 3.08566e+04 -9.29458e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 2.57333e+01 1.94638e-04 DD step 155159999 load imb.: force 20.1% Step Time Lambda 155160000 3103200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00912e+03 1.17617e+04 1.62002e+01 6.21892e+01 -8.90275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40791e+04 -1.50221e+04 -1.23279e+05 3.03197e+04 -9.29597e+04 Temperature Pressure (bar) Constr. rmsd 2.96954e+02 5.25534e+00 1.94183e-04 DD step 155164999 load imb.: force 21.8% Step Time Lambda 155165000 3103300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07778e+03 1.16785e+04 1.07045e+01 6.00515e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35465e+04 -1.48479e+04 -1.22821e+05 3.13118e+04 -9.15094e+04 Temperature Pressure (bar) Constr. rmsd 3.06672e+02 7.32703e+00 2.07529e-04 DD step 155169999 load imb.: force 27.6% Step Time Lambda 155170000 3103400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92583e+03 1.18727e+04 1.48493e+01 7.04487e+01 -8.94314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39557e+04 -1.50662e+04 -1.23569e+05 3.08464e+04 -9.27231e+04 Temperature Pressure (bar) Constr. rmsd 3.02113e+02 4.41098e+01 2.02580e-04 DD step 155174999 load imb.: force 21.0% Step Time Lambda 155175000 3103500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17797e+03 1.19472e+04 8.59794e+00 7.47138e+01 -8.88264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.51693e+04 -1.23222e+05 3.10259e+04 -9.21962e+04 Temperature Pressure (bar) Constr. rmsd 3.03871e+02 1.92605e+01 2.05259e-04 DD step 155179999 load imb.: force 23.5% Step Time Lambda 155180000 3103600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98893e+03 1.18917e+04 1.37184e+01 4.99380e+01 -8.91312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40860e+04 -1.49911e+04 -1.23264e+05 3.06113e+04 -9.26528e+04 Temperature Pressure (bar) Constr. rmsd 2.99810e+02 -1.08195e+02 2.02056e-04 DD step 155184999 load imb.: force 22.7% Step Time Lambda 155185000 3103700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03994e+03 1.21607e+04 1.89835e+01 6.39075e+01 -8.93933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39512e+04 -1.50048e+04 -1.23066e+05 3.10434e+04 -9.20223e+04 Temperature Pressure (bar) Constr. rmsd 3.04043e+02 5.28423e+00 1.99348e-04 DD step 155189999 load imb.: force 21.6% Step Time Lambda 155190000 3103800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91620e+03 1.18580e+04 1.77215e+01 6.48547e+01 -8.92425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41697e+04 -1.49673e+04 -1.23523e+05 3.10528e+04 -9.24699e+04 Temperature Pressure (bar) Constr. rmsd 3.04135e+02 5.24227e+00 2.02013e-04 DD step 155194999 load imb.: force 22.6% Step Time Lambda 155195000 3103900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24382e+03 1.19064e+04 2.67405e+01 4.84434e+01 -8.93731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42914e+04 -1.51910e+04 -1.23630e+05 3.01541e+04 -9.34760e+04 Temperature Pressure (bar) Constr. rmsd 2.95332e+02 -2.95266e+01 1.91498e-04 DD step 155199999 load imb.: force 23.3% Step Time Lambda 155200000 3104000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98835e+03 1.18506e+04 1.88982e+01 5.79363e+01 -8.88982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41719e+04 -1.51314e+04 -1.23286e+05 3.08022e+04 -9.24836e+04 Temperature Pressure (bar) Constr. rmsd 3.01680e+02 -6.04349e+01 1.96981e-04 DD step 155204999 load imb.: force 21.5% Step Time Lambda 155205000 3104100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00667e+03 1.17171e+04 1.59986e+01 5.34839e+01 -8.93102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30001e+04 -1.48341e+04 -1.22351e+05 3.06950e+04 -9.16562e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 -7.81496e+01 1.83200e-04 DD step 155209999 load imb.: force 18.2% Step Time Lambda 155210000 3104200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97906e+03 1.18197e+04 1.20522e+01 5.61842e+01 -8.86770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41247e+04 -1.49597e+04 -1.22894e+05 3.08624e+04 -9.20319e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 -5.65096e+01 1.96532e-04 DD step 155214999 load imb.: force 23.1% Step Time Lambda 155215000 3104300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88383e+03 1.18788e+04 1.64547e+01 4.98148e+01 -8.92279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41579e+04 -1.49712e+04 -1.23528e+05 3.09166e+04 -9.26114e+04 Temperature Pressure (bar) Constr. rmsd 3.02800e+02 -4.62185e+01 1.94180e-04 DD step 155219999 load imb.: force 25.5% Step Time Lambda 155220000 3104400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01514e+03 1.19731e+04 2.87621e+01 6.41190e+01 -8.94389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37094e+04 -1.50015e+04 -1.23069e+05 3.05760e+04 -9.24926e+04 Temperature Pressure (bar) Constr. rmsd 2.99465e+02 -1.87988e+01 1.88371e-04 DD step 155224999 load imb.: force 23.2% Step Time Lambda 155225000 3104500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13191e+03 1.19371e+04 2.66473e+01 6.85044e+01 -8.95624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41795e+04 -1.49824e+04 -1.23560e+05 3.09030e+04 -9.26571e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 -6.00862e+01 2.05990e-04 DD step 155229999 load imb.: force 24.2% Step Time Lambda 155230000 3104600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02634e+03 1.20226e+04 1.52517e+01 7.83332e+01 -8.88488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44413e+04 -1.50748e+04 -1.23222e+05 3.08503e+04 -9.23721e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 -5.39565e+01 2.04417e-04 DD step 155234999 load imb.: force 19.1% Step Time Lambda 155235000 3104700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05599e+03 1.20694e+04 4.08185e+01 6.26027e+01 -8.92096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42154e+04 -1.51842e+04 -1.23380e+05 3.08413e+04 -9.25391e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 2.76026e+01 1.92110e-04 DD step 155239999 load imb.: force 22.2% Step Time Lambda 155240000 3104800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98992e+03 1.20337e+04 1.58009e+01 7.30850e+01 -8.94026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37362e+04 -1.50519e+04 -1.23078e+05 3.06889e+04 -9.23892e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -3.76118e+01 1.83280e-04 DD step 155244999 load imb.: force 21.1% Step Time Lambda 155245000 3104900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23091e+03 1.20925e+04 1.58372e+01 4.62292e+01 -8.96854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43916e+04 -1.51285e+04 -1.23820e+05 3.06190e+04 -9.32012e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 2.84999e+01 1.85970e-04 DD step 155249999 load imb.: force 25.1% Step Time Lambda 155250000 3105000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09781e+03 1.18664e+04 1.27610e+01 6.67326e+01 -8.95160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41773e+04 -1.50600e+04 -1.23710e+05 3.07861e+04 -9.29234e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 5.74836e+01 2.07273e-04 DD step 155254999 load imb.: force 23.6% Step Time Lambda 155255000 3105100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28910e+03 1.20033e+04 1.16459e+01 7.20911e+01 -8.93486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45493e+04 -1.52810e+04 -1.23803e+05 3.09832e+04 -9.28196e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 -2.29462e+01 2.04099e-04 DD step 155259999 load imb.: force 24.3% Step Time Lambda 155260000 3105200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84099e+03 1.18400e+04 2.30178e+01 8.54745e+01 -8.88337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39700e+04 -1.49916e+04 -1.23006e+05 3.03100e+04 -9.26959e+04 Temperature Pressure (bar) Constr. rmsd 2.96859e+02 -3.69348e+01 2.09367e-04 DD step 155264999 load imb.: force 21.8% Step Time Lambda 155265000 3105300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79653e+03 1.20267e+04 2.03968e+01 6.40588e+01 -8.97726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37062e+04 -1.50072e+04 -1.23578e+05 3.06374e+04 -9.29410e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 9.49457e+00 1.91525e-04 DD step 155269999 load imb.: force 20.7% Step Time Lambda 155270000 3105400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13762e+03 1.17350e+04 2.90577e+01 5.64356e+01 -8.88293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39159e+04 -1.50161e+04 -1.22803e+05 3.09128e+04 -9.18903e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 6.29933e+00 1.93693e-04 DD step 155274999 load imb.: force 23.4% Step Time Lambda 155275000 3105500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02443e+03 1.19492e+04 1.24260e+01 6.99670e+01 -8.89388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39312e+04 -1.50792e+04 -1.22893e+05 3.09409e+04 -9.19523e+04 Temperature Pressure (bar) Constr. rmsd 3.03038e+02 -8.02971e+00 2.01062e-04 DD step 155279999 load imb.: force 23.9% Step Time Lambda 155280000 3105600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09034e+03 1.18480e+04 1.15495e+01 5.66123e+01 -8.97588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41469e+04 -1.50995e+04 -1.23999e+05 3.02840e+04 -9.37148e+04 Temperature Pressure (bar) Constr. rmsd 2.96604e+02 7.32310e+00 1.87427e-04 DD step 155284999 load imb.: force 22.6% Step Time Lambda 155285000 3105700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01384e+03 1.19617e+04 1.11914e+01 6.31138e+01 -8.96966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39110e+04 -1.51430e+04 -1.23701e+05 3.06595e+04 -9.30412e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 7.96634e+01 2.12993e-04 DD step 155289999 load imb.: force 24.2% Step Time Lambda 155290000 3105800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05630e+03 1.17710e+04 1.53128e+01 7.05754e+01 -8.96663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34116e+04 -1.48808e+04 -1.23046e+05 3.02704e+04 -9.27752e+04 Temperature Pressure (bar) Constr. rmsd 2.96471e+02 7.11779e+01 1.86824e-04 DD step 155294999 load imb.: force 19.9% Step Time Lambda 155295000 3105900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13517e+03 1.20064e+04 1.43917e+01 4.41087e+01 -8.95570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39635e+04 -1.51927e+04 -1.23513e+05 3.08667e+04 -9.26464e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 1.05505e+01 2.09923e-04 DD step 155299999 load imb.: force 21.5% Step Time Lambda 155300000 3106000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94657e+03 1.18315e+04 1.78483e+01 6.38021e+01 -8.91925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38944e+04 -1.50292e+04 -1.23256e+05 3.08643e+04 -9.23921e+04 Temperature Pressure (bar) Constr. rmsd 3.02289e+02 4.65513e+01 2.03915e-04 DD step 155304999 load imb.: force 20.9% Step Time Lambda 155305000 3106100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07494e+03 1.19293e+04 1.48101e+01 7.22916e+01 -8.96937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.50858e+04 -1.23534e+05 3.01524e+04 -9.33812e+04 Temperature Pressure (bar) Constr. rmsd 2.95316e+02 -9.31318e+01 1.88134e-04 DD step 155309999 load imb.: force 20.0% Step Time Lambda 155310000 3106200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20472e+03 1.18310e+04 1.28291e+01 9.16984e+01 -8.96384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36831e+04 -1.50233e+04 -1.23204e+05 3.04563e+04 -9.27482e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 5.62308e+00 1.92794e-04 DD step 155314999 load imb.: force 18.7% Step Time Lambda 155315000 3106300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06819e+03 1.20630e+04 1.16269e+01 5.01158e+01 -8.92126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41100e+04 -1.52058e+04 -1.23335e+05 3.06977e+04 -9.26377e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 -4.01470e+01 2.10110e-04 DD step 155319999 load imb.: force 19.9% Step Time Lambda 155320000 3106400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05960e+03 1.19702e+04 9.39990e+00 4.94941e+01 -8.96210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39569e+04 -1.50729e+04 -1.23562e+05 3.01934e+04 -9.33686e+04 Temperature Pressure (bar) Constr. rmsd 2.95718e+02 1.29026e+02 1.95285e-04 DD step 155324999 load imb.: force 23.8% Step Time Lambda 155325000 3106500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91229e+03 1.20715e+04 1.22241e+01 7.01225e+01 -8.92429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41213e+04 -1.49998e+04 -1.23298e+05 3.13212e+04 -9.19768e+04 Temperature Pressure (bar) Constr. rmsd 3.06763e+02 1.71306e+01 1.98564e-04 DD step 155329999 load imb.: force 22.5% Step Time Lambda 155330000 3106600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11687e+03 1.18934e+04 2.87946e+01 7.90028e+01 -8.94332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43156e+04 -1.51397e+04 -1.23770e+05 3.04612e+04 -9.33092e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 1.77690e+01 1.85393e-04 DD step 155334999 load imb.: force 22.9% Step Time Lambda 155335000 3106700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02366e+03 1.19192e+04 2.33544e+01 4.72380e+01 -8.90778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.51255e+04 -1.23395e+05 3.10253e+04 -9.23697e+04 Temperature Pressure (bar) Constr. rmsd 3.03865e+02 5.26074e+01 1.99710e-04 DD step 155339999 load imb.: force 23.7% Step Time Lambda 155340000 3106800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97572e+03 1.20464e+04 1.21741e+01 7.73704e+01 -8.95721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38477e+04 -1.49769e+04 -1.23285e+05 3.06271e+04 -9.26579e+04 Temperature Pressure (bar) Constr. rmsd 2.99965e+02 -4.85445e+01 1.88000e-04 DD step 155344999 load imb.: force 19.9% Step Time Lambda 155345000 3106900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12556e+03 1.19373e+04 1.05341e+01 5.79701e+01 -8.88590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38169e+04 -1.50961e+04 -1.22641e+05 3.07877e+04 -9.18529e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 3.00370e+01 2.01483e-04 DD step 155349999 load imb.: force 21.2% Step Time Lambda 155350000 3107000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99150e+03 1.19986e+04 1.78695e+01 6.10145e+01 -8.91838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40356e+04 -1.50492e+04 -1.23200e+05 3.00867e+04 -9.31129e+04 Temperature Pressure (bar) Constr. rmsd 2.94673e+02 8.59282e+01 1.91424e-04 DD step 155354999 load imb.: force 21.4% Step Time Lambda 155355000 3107100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10151e+03 1.18620e+04 1.67093e+01 6.57266e+01 -8.94157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42003e+04 -1.50632e+04 -1.23633e+05 3.08752e+04 -9.27581e+04 Temperature Pressure (bar) Constr. rmsd 3.02395e+02 1.61597e+01 1.97367e-04 DD step 155359999 load imb.: force 21.9% Step Time Lambda 155360000 3107200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89603e+03 1.16424e+04 1.61941e+01 8.50112e+01 -8.95510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32356e+04 -1.48682e+04 -1.23015e+05 3.09645e+04 -9.20508e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 -2.64558e+01 1.95301e-04 DD step 155364999 load imb.: force 22.4% Step Time Lambda 155365000 3107300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96297e+03 1.19678e+04 1.52133e+01 6.13907e+01 -8.98174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36726e+04 -1.48835e+04 -1.23366e+05 3.04496e+04 -9.29166e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 -4.91013e+01 2.01142e-04 DD step 155369999 load imb.: force 26.4% Step Time Lambda 155370000 3107400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27701e+03 1.18725e+04 2.14442e+01 5.75157e+01 -8.94297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42743e+04 -1.51651e+04 -1.23641e+05 3.08886e+04 -9.27521e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 5.76922e+01 2.08764e-04 DD step 155374999 load imb.: force 20.4% Step Time Lambda 155375000 3107500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03481e+03 1.20298e+04 1.17709e+01 8.04333e+01 -8.90663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41572e+04 -1.52748e+04 -1.23342e+05 3.02681e+04 -9.30734e+04 Temperature Pressure (bar) Constr. rmsd 2.96449e+02 -5.87955e+01 1.88090e-04 DD step 155379999 load imb.: force 21.2% Step Time Lambda 155380000 3107600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12012e+03 1.18404e+04 1.81330e+01 6.62969e+01 -8.98658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32314e+04 -1.47897e+04 -1.22842e+05 3.03303e+04 -9.25118e+04 Temperature Pressure (bar) Constr. rmsd 2.97058e+02 -6.86694e+01 1.96906e-04 DD step 155384999 load imb.: force 21.1% Step Time Lambda 155385000 3107700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02060e+03 1.19882e+04 1.01654e+01 6.18122e+01 -8.94721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42445e+04 -1.50758e+04 -1.23712e+05 3.01378e+04 -9.35738e+04 Temperature Pressure (bar) Constr. rmsd 2.95173e+02 2.77881e+01 1.90958e-04 DD step 155389999 load imb.: force 22.1% Step Time Lambda 155390000 3107800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15873e+03 1.16637e+04 3.38082e+01 5.41704e+01 -8.92486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35552e+04 -1.48748e+04 -1.22768e+05 3.05387e+04 -9.22295e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 3.37929e+01 2.00190e-04 DD step 155394999 load imb.: force 21.6% Step Time Lambda 155395000 3107900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93528e+03 1.20076e+04 2.32105e+01 4.57514e+01 -8.91187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41350e+04 -1.49613e+04 -1.23203e+05 3.04191e+04 -9.27840e+04 Temperature Pressure (bar) Constr. rmsd 2.97928e+02 -5.65494e+01 1.89319e-04 DD step 155399999 load imb.: force 20.9% Step Time Lambda 155400000 3108000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13562e+03 1.19199e+04 1.60090e+01 4.47371e+01 -8.88629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43348e+04 -1.51247e+04 -1.23206e+05 3.01611e+04 -9.30450e+04 Temperature Pressure (bar) Constr. rmsd 2.95401e+02 9.11506e+01 2.03810e-04 DD step 155404999 load imb.: force 26.6% Step Time Lambda 155405000 3108100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90893e+03 1.19804e+04 2.94146e+01 5.25589e+01 -8.89669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45855e+04 -1.50087e+04 -1.23590e+05 3.07146e+04 -9.28752e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 9.25528e+01 1.97851e-04 DD step 155409999 load imb.: force 22.7% Step Time Lambda 155410000 3108200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90458e+03 1.19294e+04 1.24620e+01 6.22537e+01 -8.95189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37245e+04 -1.49974e+04 -1.23332e+05 3.02543e+04 -9.30778e+04 Temperature Pressure (bar) Constr. rmsd 2.96314e+02 -1.07301e+00 1.92537e-04 DD step 155414999 load imb.: force 22.6% Step Time Lambda 155415000 3108300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06340e+03 1.18856e+04 7.33596e+00 5.57954e+01 -8.87739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41270e+04 -1.50298e+04 -1.22919e+05 3.07290e+04 -9.21896e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 8.73279e+01 2.00983e-04 DD step 155419999 load imb.: force 23.4% Step Time Lambda 155420000 3108400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07742e+03 1.18064e+04 1.58971e+01 7.02406e+01 -8.93895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36718e+04 -1.49768e+04 -1.23068e+05 3.07203e+04 -9.23477e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 -2.66163e+01 1.98885e-04 DD step 155424999 load imb.: force 21.7% Step Time Lambda 155425000 3108500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94423e+03 1.21050e+04 1.87167e+01 6.77780e+01 -8.98579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41659e+04 -1.49715e+04 -1.23860e+05 3.02917e+04 -9.35679e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 9.00129e+00 1.88154e-04 DD step 155429999 load imb.: force 21.2% Step Time Lambda 155430000 3108600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93120e+03 1.18608e+04 1.82843e+01 3.79418e+01 -8.94396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42782e+04 -1.50034e+04 -1.23873e+05 3.08171e+04 -9.30559e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 7.35540e+01 1.86414e-04 DD step 155434999 load imb.: force 20.7% Step Time Lambda 155435000 3108700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03733e+03 1.19856e+04 1.42755e+01 4.10762e+01 -8.91165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46740e+04 -1.49294e+04 -1.23642e+05 3.07156e+04 -9.29260e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 -2.71379e+01 2.00680e-04 DD step 155439999 load imb.: force 20.0% Step Time Lambda 155440000 3108800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01926e+03 1.18874e+04 2.68728e+01 5.46686e+01 -8.93349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34897e+04 -1.48612e+04 -1.22698e+05 3.06854e+04 -9.20122e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 2.55160e+01 2.08118e-04 DD step 155444999 load imb.: force 24.9% Step Time Lambda 155445000 3108900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89995e+03 1.18671e+04 1.70903e+01 5.83481e+01 -8.90338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41415e+04 -1.51118e+04 -1.23445e+05 3.06863e+04 -9.27582e+04 Temperature Pressure (bar) Constr. rmsd 3.00545e+02 -2.65135e+01 1.97305e-04 DD step 155449999 load imb.: force 22.7% Step Time Lambda 155450000 3109000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09632e+03 1.18918e+04 2.17950e+01 6.13710e+01 -8.96054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42353e+04 -1.50764e+04 -1.23846e+05 3.06725e+04 -9.31734e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 1.77766e+01 2.08077e-04 DD step 155454999 load imb.: force 23.8% Step Time Lambda 155455000 3109100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10643e+03 1.16342e+04 2.00784e+01 5.61288e+01 -8.92732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34734e+04 -1.49102e+04 -1.22840e+05 3.07841e+04 -9.20558e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -5.84418e+00 1.85060e-04 DD step 155459999 load imb.: force 24.6% Step Time Lambda 155460000 3109200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07338e+03 1.18236e+04 1.81966e+01 6.43985e+01 -8.90207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39201e+04 -1.49461e+04 -1.22907e+05 2.99773e+04 -9.29300e+04 Temperature Pressure (bar) Constr. rmsd 2.93601e+02 -1.00736e+02 1.84378e-04 DD step 155464999 load imb.: force 20.2% Step Time Lambda 155465000 3109300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02010e+03 1.18133e+04 2.07284e+01 3.71232e+01 -8.92851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34613e+04 -1.50343e+04 -1.22889e+05 3.03486e+04 -9.25408e+04 Temperature Pressure (bar) Constr. rmsd 2.97238e+02 1.69526e+01 1.93679e-04 DD step 155469999 load imb.: force 21.8% Step Time Lambda 155470000 3109400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02914e+03 1.19981e+04 1.55377e+01 6.12050e+01 -8.90497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47311e+04 -1.50566e+04 -1.23734e+05 3.08939e+04 -9.28396e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -2.85120e+01 2.09054e-04 DD step 155474999 load imb.: force 20.0% Step Time Lambda 155475000 3109500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09052e+03 1.18286e+04 1.56213e+01 7.04888e+01 -8.96098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36789e+04 -1.50706e+04 -1.23354e+05 3.09746e+04 -9.23795e+04 Temperature Pressure (bar) Constr. rmsd 3.03368e+02 -7.55008e+01 1.97589e-04 Writing checkpoint, step 155478275 at Tue Apr 7 01:19:14 2015 DD step 155479999 load imb.: force 20.8% Step Time Lambda 155480000 3109600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11988e+03 1.20101e+04 1.39247e+01 5.12453e+01 -8.96076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41553e+04 -1.50947e+04 -1.23662e+05 3.05005e+04 -9.31620e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 1.36682e+00 1.88690e-04 DD step 155484999 load imb.: force 22.3% Step Time Lambda 155485000 3109700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21144e+03 1.18864e+04 1.24829e+01 5.21762e+01 -8.95604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45866e+04 -1.51583e+04 -1.24143e+05 3.03325e+04 -9.38103e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 8.35096e+00 1.88676e-04 DD step 155489999 load imb.: force 27.1% Step Time Lambda 155490000 3109800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10237e+03 1.18151e+04 1.25307e+01 5.70818e+01 -8.94137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35093e+04 -1.49834e+04 -1.22919e+05 3.03611e+04 -9.25583e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 -9.32508e+01 1.93493e-04 DD step 155494999 load imb.: force 25.2% Step Time Lambda 155495000 3109900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14916e+03 1.20699e+04 2.32126e+01 4.75210e+01 -8.95305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42721e+04 -1.51663e+04 -1.23679e+05 3.02634e+04 -9.34157e+04 Temperature Pressure (bar) Constr. rmsd 2.96403e+02 3.80926e+01 2.00106e-04 DD step 155499999 load imb.: force 23.8% Step Time Lambda 155500000 3110000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23802e+03 1.17026e+04 1.71612e+01 3.79615e+01 -9.00145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31431e+04 -1.51160e+04 -1.23278e+05 3.05793e+04 -9.26986e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 -3.36923e+01 2.02581e-04 DD step 155504999 load imb.: force 22.1% Step Time Lambda 155505000 3110100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01540e+03 1.18110e+04 1.70927e+01 7.96175e+01 -8.95212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39746e+04 -1.50098e+04 -1.23582e+05 3.05931e+04 -9.29894e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -6.00376e+01 1.90092e-04 DD step 155509999 load imb.: force 22.7% Step Time Lambda 155510000 3110200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91176e+03 1.16755e+04 1.43595e+01 5.56919e+01 -8.91882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36861e+04 -1.48700e+04 -1.23087e+05 3.08395e+04 -9.22474e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 6.23913e+01 2.01466e-04 DD step 155514999 load imb.: force 22.7% Step Time Lambda 155515000 3110300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20820e+03 1.15832e+04 9.52308e+00 4.84393e+01 -9.00393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32119e+04 -1.48845e+04 -1.23286e+05 3.09253e+04 -9.23611e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 -3.58085e+01 1.86634e-04 DD step 155519999 load imb.: force 26.5% Step Time Lambda 155520000 3110400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85446e+03 1.19470e+04 1.80551e+01 5.93918e+01 -8.94626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40520e+04 -1.50132e+04 -1.23649e+05 3.06036e+04 -9.30453e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 -3.68313e+01 2.05980e-04 DD step 155524999 load imb.: force 20.9% Step Time Lambda 155525000 3110500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00903e+03 1.20994e+04 3.26788e+01 6.59021e+01 -8.96448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44306e+04 -1.52258e+04 -1.24094e+05 3.05927e+04 -9.35016e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -3.37591e+01 2.00270e-04 DD step 155529999 load imb.: force 21.9% Step Time Lambda 155530000 3110600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97908e+03 1.17727e+04 2.56678e+01 4.74486e+01 -8.90830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38394e+04 -1.49848e+04 -1.23082e+05 3.05796e+04 -9.25026e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 8.97067e+00 2.05175e-04 DD step 155534999 load imb.: force 22.8% Step Time Lambda 155535000 3110700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08808e+03 1.20690e+04 2.44209e+01 4.50162e+01 -8.91910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43058e+04 -1.51646e+04 -1.23435e+05 3.10058e+04 -9.24291e+04 Temperature Pressure (bar) Constr. rmsd 3.03674e+02 -2.36841e+01 1.94575e-04 DD step 155539999 load imb.: force 20.5% Step Time Lambda 155540000 3110800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13957e+03 1.19210e+04 3.52108e+01 4.04757e+01 -8.95621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42146e+04 -1.50992e+04 -1.23740e+05 2.99602e+04 -9.37795e+04 Temperature Pressure (bar) Constr. rmsd 2.93434e+02 -5.88857e+01 1.95236e-04 DD step 155544999 load imb.: force 21.1% Step Time Lambda 155545000 3110900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10468e+03 1.18306e+04 1.00241e+01 5.39678e+01 -8.93728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37776e+04 -1.50030e+04 -1.23154e+05 3.07360e+04 -9.24182e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -3.13632e+00 2.11784e-04 DD step 155549999 load imb.: force 21.0% Step Time Lambda 155550000 3111000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29757e+03 1.17252e+04 1.73379e+01 6.41068e+01 -8.96064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35562e+04 -1.49768e+04 -1.23035e+05 3.11070e+04 -9.19281e+04 Temperature Pressure (bar) Constr. rmsd 3.04665e+02 -2.29705e+01 2.03326e-04 DD step 155554999 load imb.: force 27.5% Step Time Lambda 155555000 3111100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05499e+03 1.17771e+04 2.93366e+01 5.10555e+01 -8.97329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37287e+04 -1.49205e+04 -1.23470e+05 3.08585e+04 -9.26110e+04 Temperature Pressure (bar) Constr. rmsd 3.02231e+02 -7.58949e+00 1.92305e-04 DD step 155559999 load imb.: force 26.2% Step Time Lambda 155560000 3111200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00980e+03 1.19942e+04 1.81846e+01 5.83431e+01 -8.95224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35803e+04 -1.50036e+04 -1.23026e+05 3.05893e+04 -9.24365e+04 Temperature Pressure (bar) Constr. rmsd 2.99594e+02 5.05736e+01 2.01830e-04 DD step 155564999 load imb.: force 25.6% Step Time Lambda 155565000 3111300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18216e+03 1.20064e+04 1.91768e+01 6.35371e+01 -8.92185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44978e+04 -1.51821e+04 -1.23627e+05 3.03419e+04 -9.32852e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 -8.33221e+01 1.89780e-04 DD step 155569999 load imb.: force 24.9% Step Time Lambda 155570000 3111400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15720e+03 1.15949e+04 2.62384e+01 5.46638e+01 -8.88600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37589e+04 -1.49292e+04 -1.22715e+05 3.05764e+04 -9.21388e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 3.94564e+01 2.04457e-04 DD step 155574999 load imb.: force 19.1% Step Time Lambda 155575000 3111500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10424e+03 1.19781e+04 2.19897e+01 7.47034e+01 -8.89179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37900e+04 -1.50201e+04 -1.22549e+05 3.01584e+04 -9.23905e+04 Temperature Pressure (bar) Constr. rmsd 2.95375e+02 -3.04803e+01 1.86530e-04 DD step 155579999 load imb.: force 22.9% Step Time Lambda 155580000 3111600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04900e+03 1.20757e+04 1.28900e+01 5.01516e+01 -8.93792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45207e+04 -1.51099e+04 -1.23822e+05 3.08171e+04 -9.30049e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 -4.64825e+01 2.00477e-04 DD step 155584999 load imb.: force 23.4% Step Time Lambda 155585000 3111700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02735e+03 1.14577e+04 1.67715e+01 5.72183e+01 -8.94275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35231e+04 -1.49160e+04 -1.23308e+05 3.05950e+04 -9.27125e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -1.04689e+00 1.98280e-04 DD step 155589999 load imb.: force 28.0% Step Time Lambda 155590000 3111800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93189e+03 1.20384e+04 2.54164e+01 5.34764e+01 -8.96477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40548e+04 -1.51194e+04 -1.23773e+05 3.08907e+04 -9.28820e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 -1.04327e+02 2.01179e-04 DD step 155594999 load imb.: force 21.2% Step Time Lambda 155595000 3111900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12396e+03 1.19549e+04 1.15972e+01 4.43690e+01 -8.92486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39503e+04 -1.50562e+04 -1.23120e+05 3.07382e+04 -9.23819e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -1.97510e+01 2.07588e-04 DD step 155599999 load imb.: force 21.4% Step Time Lambda 155600000 3112000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03136e+03 1.20772e+04 2.56296e+01 5.97334e+01 -8.96630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47271e+04 -1.51392e+04 -1.24335e+05 3.07604e+04 -9.35749e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 6.86118e+01 2.08860e-04 DD step 155604999 load imb.: force 23.1% Step Time Lambda 155605000 3112100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01619e+03 1.19922e+04 3.45842e+01 5.31541e+01 -8.88098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43738e+04 -1.49671e+04 -1.23054e+05 3.05898e+04 -9.24647e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 1.30879e+01 1.91760e-04 DD step 155609999 load imb.: force 21.4% Step Time Lambda 155610000 3112200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16801e+03 1.18224e+04 2.41014e+01 6.43493e+01 -8.92598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37888e+04 -1.50090e+04 -1.22979e+05 3.05286e+04 -9.24501e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 -7.27645e+00 1.99151e-04 DD step 155614999 load imb.: force 20.8% Step Time Lambda 155615000 3112300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31012e+03 1.19573e+04 2.15250e+01 6.56769e+01 -8.99712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41018e+04 -1.51796e+04 -1.23898e+05 3.06389e+04 -9.32591e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 4.17128e+01 1.97307e-04 DD step 155619999 load imb.: force 24.6% Step Time Lambda 155620000 3112400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01564e+03 1.19649e+04 1.75049e+01 7.64894e+01 -8.89090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43600e+04 -1.50080e+04 -1.23203e+05 3.05524e+04 -9.26501e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 8.44006e+01 1.88214e-04 DD step 155624999 load imb.: force 19.4% Step Time Lambda 155625000 3112500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03583e+03 1.19430e+04 2.31279e+01 5.73339e+01 -8.94703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41033e+04 -1.50187e+04 -1.23533e+05 3.14165e+04 -9.21166e+04 Temperature Pressure (bar) Constr. rmsd 3.07697e+02 4.88369e+01 2.01868e-04 DD step 155629999 load imb.: force 25.0% Step Time Lambda 155630000 3112600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09824e+03 1.18074e+04 2.55771e+01 5.38749e+01 -8.86116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39815e+04 -1.48831e+04 -1.22491e+05 3.05296e+04 -9.19616e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 -2.96559e+01 1.85222e-04 DD step 155634999 load imb.: force 20.3% Step Time Lambda 155635000 3112700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14831e+03 1.20291e+04 1.42842e+01 7.18666e+01 -8.91314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44827e+04 -1.50728e+04 -1.23423e+05 3.03514e+04 -9.30719e+04 Temperature Pressure (bar) Constr. rmsd 2.97265e+02 1.13558e+02 1.97683e-04 DD step 155639999 load imb.: force 24.1% Step Time Lambda 155640000 3112800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02533e+03 1.19482e+04 2.74539e+01 6.22825e+01 -8.96341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39158e+04 -1.50798e+04 -1.23566e+05 3.05952e+04 -9.29713e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 -1.11527e+01 1.95559e-04 DD step 155644999 load imb.: force 22.6% Step Time Lambda 155645000 3112900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15457e+03 1.17315e+04 1.93540e+01 6.27878e+01 -8.96160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38423e+04 -1.49524e+04 -1.23443e+05 3.07718e+04 -9.26707e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 7.41790e+01 1.91735e-04 DD step 155649999 load imb.: force 20.4% Step Time Lambda 155650000 3113000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27819e+03 1.17568e+04 2.06184e+01 7.10490e+01 -8.98816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37993e+04 -1.50325e+04 -1.23587e+05 3.06936e+04 -9.28931e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 1.23678e-01 1.86605e-04 DD step 155654999 load imb.: force 23.4% Step Time Lambda 155655000 3113100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99889e+03 1.18410e+04 1.44768e+01 5.03268e+01 -8.91962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38465e+04 -1.49598e+04 -1.23098e+05 3.06477e+04 -9.24501e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 2.75415e+00 2.01639e-04 DD step 155659999 load imb.: force 21.4% Step Time Lambda 155660000 3113200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94582e+03 1.20948e+04 1.40368e+01 7.84733e+01 -8.89541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42864e+04 -1.49678e+04 -1.23075e+05 3.01856e+04 -9.28895e+04 Temperature Pressure (bar) Constr. rmsd 2.95641e+02 -7.28170e+00 1.95248e-04 DD step 155664999 load imb.: force 26.9% Step Time Lambda 155665000 3113300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01551e+03 1.18039e+04 2.29787e+01 6.48233e+01 -8.92831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38146e+04 -1.49621e+04 -1.23153e+05 3.00358e+04 -9.31168e+04 Temperature Pressure (bar) Constr. rmsd 2.94174e+02 -5.48005e+01 1.95740e-04 DD step 155669999 load imb.: force 21.2% Step Time Lambda 155670000 3113400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87243e+03 1.19725e+04 2.11201e+01 5.49420e+01 -8.98549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34993e+04 -1.49016e+04 -1.23335e+05 3.02737e+04 -9.30610e+04 Temperature Pressure (bar) Constr. rmsd 2.96504e+02 4.80023e+01 1.97200e-04 DD step 155674999 load imb.: force 23.0% Step Time Lambda 155675000 3113500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96033e+03 1.16826e+04 1.97037e+01 7.39392e+01 -8.91540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34068e+04 -1.49141e+04 -1.22738e+05 3.08314e+04 -9.19069e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 -4.30862e+01 1.89157e-04 DD step 155679999 load imb.: force 20.4% Step Time Lambda 155680000 3113600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16661e+03 1.18019e+04 1.60483e+01 5.48967e+01 -8.96479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37064e+04 -1.51215e+04 -1.23436e+05 3.07180e+04 -9.27184e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 -4.94845e+01 2.03966e-04 DD step 155684999 load imb.: force 20.6% Step Time Lambda 155685000 3113700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16738e+03 1.18468e+04 1.66669e+01 7.22647e+01 -8.98418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39681e+04 -1.49680e+04 -1.23675e+05 3.05115e+04 -9.31632e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 4.23800e+01 1.97830e-04 DD step 155689999 load imb.: force 25.2% Step Time Lambda 155690000 3113800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99479e+03 1.18703e+04 1.00049e+01 3.97024e+01 -8.89556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37576e+04 -1.50319e+04 -1.22830e+05 3.07930e+04 -9.20374e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 5.73607e+01 2.05257e-04 DD step 155694999 load imb.: force 21.9% Step Time Lambda 155695000 3113900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99838e+03 1.21855e+04 2.17084e+01 7.41518e+01 -8.97471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37464e+04 -1.49953e+04 -1.23209e+05 3.07355e+04 -9.24736e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -6.37865e+01 1.91601e-04 DD step 155699999 load imb.: force 19.5% Step Time Lambda 155700000 3114000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97187e+03 1.16884e+04 1.48310e+01 5.74526e+01 -8.91373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35216e+04 -1.49105e+04 -1.22837e+05 3.06463e+04 -9.21904e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 -9.04337e+01 2.01611e-04 DD step 155704999 load imb.: force 20.8% Step Time Lambda 155705000 3114100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10394e+03 1.17812e+04 2.13341e+01 6.63202e+01 -8.96399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35339e+04 -1.49408e+04 -1.23142e+05 3.04133e+04 -9.27285e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 -8.09933e+00 1.94218e-04 DD step 155709999 load imb.: force 24.0% Step Time Lambda 155710000 3114200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24008e+03 1.19347e+04 8.48809e+00 5.66333e+01 -8.94464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41516e+04 -1.50897e+04 -1.23448e+05 3.06375e+04 -9.28104e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 7.35151e+01 1.99475e-04 DD step 155714999 load imb.: force 26.0% Step Time Lambda 155715000 3114300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90901e+03 1.17470e+04 2.08220e+01 3.60921e+01 -8.88238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.49001e+04 -1.23164e+05 3.06320e+04 -9.25324e+04 Temperature Pressure (bar) Constr. rmsd 3.00013e+02 1.50841e+01 2.00869e-04 DD step 155719999 load imb.: force 23.3% Step Time Lambda 155720000 3114400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14699e+03 1.18412e+04 1.05965e+01 5.42213e+01 -8.88795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46108e+04 -1.50870e+04 -1.23524e+05 3.11043e+04 -9.24199e+04 Temperature Pressure (bar) Constr. rmsd 3.04639e+02 1.49688e+02 1.98446e-04 DD step 155724999 load imb.: force 22.2% Step Time Lambda 155725000 3114500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99021e+03 1.22213e+04 1.13704e+01 5.74939e+01 -8.89006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48652e+04 -1.51458e+04 -1.23631e+05 3.07323e+04 -9.28991e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 1.68450e+02 1.98247e-04 DD step 155729999 load imb.: force 23.6% Step Time Lambda 155730000 3114600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01109e+03 1.18176e+04 2.35795e+01 5.75198e+01 -8.89414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40193e+04 -1.50230e+04 -1.23074e+05 3.04668e+04 -9.26072e+04 Temperature Pressure (bar) Constr. rmsd 2.98395e+02 4.07570e+01 2.04450e-04 DD step 155734999 load imb.: force 25.5% Step Time Lambda 155735000 3114700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11826e+03 1.17065e+04 1.40784e+01 5.45111e+01 -8.93555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42705e+04 -1.50088e+04 -1.23741e+05 3.04468e+04 -9.32946e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 -3.61447e+01 1.99905e-04 DD step 155739999 load imb.: force 26.2% Step Time Lambda 155740000 3114800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11950e+03 1.20372e+04 1.05899e+01 7.94060e+01 -8.88293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42172e+04 -1.51297e+04 -1.22930e+05 3.08130e+04 -9.21165e+04 Temperature Pressure (bar) Constr. rmsd 3.01786e+02 8.96371e+00 1.94562e-04 DD step 155744999 load imb.: force 23.9% Step Time Lambda 155745000 3114900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05589e+03 1.19962e+04 2.04513e+01 4.31740e+01 -8.88795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41404e+04 -1.49948e+04 -1.22899e+05 3.09941e+04 -9.19049e+04 Temperature Pressure (bar) Constr. rmsd 3.03559e+02 -2.56514e+01 1.97676e-04 DD step 155749999 load imb.: force 24.1% Step Time Lambda 155750000 3115000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23953e+03 1.19380e+04 1.93234e+01 5.76123e+01 -8.92658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44710e+04 -1.52453e+04 -1.23728e+05 3.05969e+04 -9.31307e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 -1.81018e+01 1.91482e-04 DD step 155754999 load imb.: force 23.8% Step Time Lambda 155755000 3115100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04750e+03 1.19898e+04 1.78656e+01 5.94371e+01 -8.90296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35662e+04 -1.51313e+04 -1.22612e+05 3.05427e+04 -9.20697e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 8.00293e+00 1.99899e-04 DD step 155759999 load imb.: force 20.8% Step Time Lambda 155760000 3115200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02379e+03 1.18230e+04 1.05686e+01 8.92354e+01 -8.89687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33945e+04 -1.50520e+04 -1.22469e+05 3.08079e+04 -9.16606e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 -2.23641e+01 1.99381e-04 DD step 155764999 load imb.: force 20.4% Step Time Lambda 155765000 3115300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08882e+03 1.17671e+04 7.37322e+00 5.42690e+01 -8.93007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38059e+04 -1.49760e+04 -1.23165e+05 3.07573e+04 -9.24076e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 9.03511e+01 1.96021e-04 DD step 155769999 load imb.: force 24.0% Step Time Lambda 155770000 3115400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12233e+03 1.18185e+04 1.43358e+01 7.00860e+01 -8.96346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40025e+04 -1.48341e+04 -1.23446e+05 3.02648e+04 -9.31812e+04 Temperature Pressure (bar) Constr. rmsd 2.96416e+02 2.03275e+01 1.92170e-04 DD step 155774999 load imb.: force 20.4% Step Time Lambda 155775000 3115500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97424e+03 1.19531e+04 1.34228e+01 5.69046e+01 -8.92674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42862e+04 -1.50047e+04 -1.23561e+05 3.05497e+04 -9.30110e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 1.40032e+02 2.04527e-04 DD step 155779999 load imb.: force 22.2% Step Time Lambda 155780000 3115600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04044e+03 1.17494e+04 1.00044e+01 5.05781e+01 -8.86797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38183e+04 -1.50502e+04 -1.22698e+05 3.07019e+04 -9.19958e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 5.81017e+01 2.01397e-04 DD step 155784999 load imb.: force 21.5% Step Time Lambda 155785000 3115700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04756e+03 1.19357e+04 1.17539e+01 4.60726e+01 -8.87781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42158e+04 -1.50545e+04 -1.23007e+05 3.00873e+04 -9.29200e+04 Temperature Pressure (bar) Constr. rmsd 2.94678e+02 2.14689e+01 1.89617e-04 DD step 155789999 load imb.: force 22.5% Step Time Lambda 155790000 3115800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91063e+03 1.18508e+04 1.12481e+01 4.76872e+01 -8.96520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38385e+04 -1.49130e+04 -1.23583e+05 3.01403e+04 -9.34428e+04 Temperature Pressure (bar) Constr. rmsd 2.95198e+02 -1.12716e+02 1.90551e-04 DD step 155794999 load imb.: force 20.0% Step Time Lambda 155795000 3115900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05330e+03 1.17394e+04 1.30584e+01 3.63809e+01 -8.91754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35575e+04 -1.49084e+04 -1.22799e+05 3.04777e+04 -9.23215e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 -3.58786e+01 1.92530e-04 DD step 155799999 load imb.: force 26.0% Step Time Lambda 155800000 3116000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97694e+03 1.16547e+04 1.76062e+01 5.28203e+01 -8.92509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39588e+04 -1.48571e+04 -1.23365e+05 3.10183e+04 -9.23464e+04 Temperature Pressure (bar) Constr. rmsd 3.03796e+02 2.42868e+01 1.96225e-04 DD step 155804999 load imb.: force 21.1% Step Time Lambda 155805000 3116100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11410e+03 1.17733e+04 1.78471e+01 4.31472e+01 -8.94229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35607e+04 -1.49379e+04 -1.22973e+05 3.04430e+04 -9.25301e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 -6.31746e+01 1.90084e-04 DD step 155809999 load imb.: force 22.7% Step Time Lambda 155810000 3116200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97192e+03 1.18361e+04 2.31389e+01 6.46395e+01 -8.93928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.49758e+04 -1.23212e+05 3.09970e+04 -9.22147e+04 Temperature Pressure (bar) Constr. rmsd 3.03588e+02 2.69361e+01 1.95352e-04 DD step 155814999 load imb.: force 23.0% Step Time Lambda 155815000 3116300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05281e+03 1.20165e+04 2.16805e+01 6.16357e+01 -8.90763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45515e+04 -1.49724e+04 -1.23448e+05 3.08894e+04 -9.25582e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 -1.20085e+02 2.07556e-04 DD step 155819999 load imb.: force 24.0% Step Time Lambda 155820000 3116400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96095e+03 1.19044e+04 2.08081e+01 7.33410e+01 -8.89186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41652e+04 -1.49904e+04 -1.23115e+05 3.06503e+04 -9.24645e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -6.88554e+01 1.97215e-04 DD step 155824999 load imb.: force 30.9% Step Time Lambda 155825000 3116500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03795e+03 1.20179e+04 1.98679e+01 6.68989e+01 -8.87843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36412e+04 -1.49625e+04 -1.22245e+05 3.05545e+04 -9.16909e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 5.03139e+01 1.92999e-04 DD step 155829999 load imb.: force 21.2% Step Time Lambda 155830000 3116600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97841e+03 1.18315e+04 1.19273e+01 6.30077e+01 -8.90479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41672e+04 -1.50860e+04 -1.23416e+05 3.06689e+04 -9.27473e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 4.17464e+01 2.09843e-04 DD step 155834999 load imb.: force 20.6% Step Time Lambda 155835000 3116700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20363e+03 1.18452e+04 2.27757e+01 8.53215e+01 -8.90748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38553e+04 -1.49207e+04 -1.22694e+05 3.10149e+04 -9.16791e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 4.05211e+01 1.99775e-04 DD step 155839999 load imb.: force 21.0% Step Time Lambda 155840000 3116800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05410e+03 1.17798e+04 7.85476e+00 4.54163e+01 -8.91121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42869e+04 -1.50843e+04 -1.23596e+05 3.06639e+04 -9.29323e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 3.95221e+01 1.95935e-04 DD step 155844999 load imb.: force 23.2% Step Time Lambda 155845000 3116900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81351e+03 1.18818e+04 1.15413e+01 5.59134e+01 -8.88000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39941e+04 -1.49917e+04 -1.23023e+05 3.02520e+04 -9.27712e+04 Temperature Pressure (bar) Constr. rmsd 2.96291e+02 -4.92622e+01 1.91245e-04 DD step 155849999 load imb.: force 21.6% Step Time Lambda 155850000 3117000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08671e+03 1.17793e+04 2.36924e+01 4.73370e+01 -8.89013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39907e+04 -1.50593e+04 -1.23014e+05 3.08077e+04 -9.22065e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -9.66939e+00 1.98004e-04 DD step 155854999 load imb.: force 25.4% Step Time Lambda 155855000 3117100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09318e+03 1.19103e+04 1.40942e+01 5.35216e+01 -8.93933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39088e+04 -1.49422e+04 -1.23173e+05 3.03238e+04 -9.28494e+04 Temperature Pressure (bar) Constr. rmsd 2.96994e+02 -7.93751e+01 1.85904e-04 DD step 155859999 load imb.: force 20.2% Step Time Lambda 155860000 3117200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06920e+03 1.18537e+04 1.02055e+01 5.88830e+01 -8.97533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36182e+04 -1.49852e+04 -1.23365e+05 3.07770e+04 -9.25878e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 2.38330e+01 1.88179e-04 DD step 155864999 load imb.: force 23.0% Step Time Lambda 155865000 3117300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95837e+03 1.17598e+04 1.63190e+01 6.23186e+01 -8.99897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38051e+04 -1.49315e+04 -1.23929e+05 3.11027e+04 -9.28267e+04 Temperature Pressure (bar) Constr. rmsd 3.04623e+02 -8.11907e+01 1.85563e-04 DD step 155869999 load imb.: force 23.8% Step Time Lambda 155870000 3117400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02509e+03 1.18853e+04 1.66643e+01 4.28358e+01 -8.88206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42722e+04 -1.50070e+04 -1.23130e+05 3.09560e+04 -9.21739e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 5.81491e+01 1.78714e-04 DD step 155874999 load imb.: force 22.3% Step Time Lambda 155875000 3117500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11870e+03 1.18345e+04 2.56289e+01 7.25048e+01 -8.90911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40332e+04 -1.50790e+04 -1.23152e+05 3.06480e+04 -9.25040e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 -4.27617e+01 1.98973e-04 DD step 155879999 load imb.: force 20.4% Step Time Lambda 155880000 3117600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96471e+03 1.18857e+04 1.43366e+01 5.09278e+01 -8.95956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40263e+04 -1.49414e+04 -1.23648e+05 3.05955e+04 -9.30521e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 6.47345e+01 2.02332e-04 DD step 155884999 load imb.: force 22.7% Step Time Lambda 155885000 3117700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24590e+03 1.22823e+04 6.84459e+00 6.23953e+01 -8.93907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45443e+04 -1.53588e+04 -1.23696e+05 3.02124e+04 -9.34841e+04 Temperature Pressure (bar) Constr. rmsd 2.95903e+02 -3.50809e+01 1.94283e-04 DD step 155889999 load imb.: force 22.3% Step Time Lambda 155890000 3117800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98461e+03 1.18384e+04 1.64892e+01 6.21212e+01 -8.92238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38270e+04 -1.49379e+04 -1.23087e+05 3.05478e+04 -9.25393e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 4.30168e+01 1.97600e-04 DD step 155894999 load imb.: force 24.4% Step Time Lambda 155895000 3117900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16584e+03 1.17176e+04 2.50451e+01 5.87676e+01 -8.87369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38898e+04 -1.50238e+04 -1.22683e+05 3.04981e+04 -9.21852e+04 Temperature Pressure (bar) Constr. rmsd 2.98702e+02 5.71897e+00 1.99595e-04 DD step 155899999 load imb.: force 20.4% Step Time Lambda 155900000 3118000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82869e+03 1.17134e+04 1.51534e+01 7.05421e+01 -8.91338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42821e+04 -1.49012e+04 -1.23689e+05 3.10050e+04 -9.26843e+04 Temperature Pressure (bar) Constr. rmsd 3.03666e+02 9.38219e+01 2.10367e-04 DD step 155904999 load imb.: force 24.2% Step Time Lambda 155905000 3118100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98181e+03 1.21316e+04 1.93409e+01 6.62356e+01 -8.93792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43630e+04 -1.51653e+04 -1.23709e+05 3.06922e+04 -9.30164e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -6.08241e+01 1.97589e-04 DD step 155909999 load imb.: force 20.3% Step Time Lambda 155910000 3118200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89191e+03 1.19718e+04 1.42555e+01 7.65658e+01 -8.93005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40320e+04 -1.49245e+04 -1.23302e+05 3.11368e+04 -9.21656e+04 Temperature Pressure (bar) Constr. rmsd 3.04957e+02 -1.77684e+01 1.89912e-04 DD step 155914999 load imb.: force 26.6% Step Time Lambda 155915000 3118300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97671e+03 1.19594e+04 2.81644e+01 7.36081e+01 -8.93628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37217e+04 -1.49917e+04 -1.23038e+05 3.04736e+04 -9.25648e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 7.21090e+00 1.97115e-04 DD step 155919999 load imb.: force 20.6% Step Time Lambda 155920000 3118400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09791e+03 1.18608e+04 1.48654e+01 6.56969e+01 -8.87477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44854e+04 -1.50795e+04 -1.23273e+05 3.09886e+04 -9.22848e+04 Temperature Pressure (bar) Constr. rmsd 3.03506e+02 -2.45161e+01 1.97179e-04 DD step 155924999 load imb.: force 22.5% Step Time Lambda 155925000 3118500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09678e+03 1.18084e+04 2.06739e+01 6.15976e+01 -8.90281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35379e+04 -1.48260e+04 -1.22405e+05 3.06801e+04 -9.17245e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 -4.51182e+01 1.95876e-04 DD step 155929999 load imb.: force 23.8% Step Time Lambda 155930000 3118600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88506e+03 1.19855e+04 2.52492e+01 5.51470e+01 -8.91184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47016e+04 -1.50382e+04 -1.23907e+05 3.03753e+04 -9.35320e+04 Temperature Pressure (bar) Constr. rmsd 2.97499e+02 1.98212e+01 1.89762e-04 Writing checkpoint, step 155934885 at Tue Apr 7 01:34:14 2015 DD step 155934999 load imb.: force 24.8% Step Time Lambda 155935000 3118700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88971e+03 1.19225e+04 1.85033e+01 4.79305e+01 -8.93277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38874e+04 -1.50843e+04 -1.23421e+05 3.04002e+04 -9.30206e+04 Temperature Pressure (bar) Constr. rmsd 2.97743e+02 -2.68158e+01 1.87018e-04 DD step 155939999 load imb.: force 24.2% Step Time Lambda 155940000 3118800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09970e+03 1.20371e+04 1.54873e+01 4.77026e+01 -8.98927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41970e+04 -1.49915e+04 -1.23881e+05 3.04548e+04 -9.34265e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 -2.59764e+01 1.99687e-04 DD step 155944999 load imb.: force 21.1% Step Time Lambda 155945000 3118900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92909e+03 1.19429e+04 1.50980e+01 4.80647e+01 -8.93115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40033e+04 -1.48724e+04 -1.23252e+05 3.06356e+04 -9.26165e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 -4.03609e+01 2.13155e-04 DD step 155949999 load imb.: force 21.3% Step Time Lambda 155950000 3119000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25381e+03 1.19592e+04 1.97481e+01 6.46990e+01 -8.98320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35893e+04 -1.51806e+04 -1.23304e+05 3.08815e+04 -9.24230e+04 Temperature Pressure (bar) Constr. rmsd 3.02457e+02 -1.25866e+02 2.03364e-04 DD step 155954999 load imb.: force 21.1% Step Time Lambda 155955000 3119100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94962e+03 1.20099e+04 1.07667e+01 7.49499e+01 -8.88042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40611e+04 -1.49695e+04 -1.22790e+05 3.04644e+04 -9.23251e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 4.02421e+01 2.00938e-04 DD step 155959999 load imb.: force 23.9% Step Time Lambda 155960000 3119200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91986e+03 1.20787e+04 2.16760e+01 6.83086e+01 -8.91963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44536e+04 -1.49810e+04 -1.23542e+05 3.08448e+04 -9.26975e+04 Temperature Pressure (bar) Constr. rmsd 3.02098e+02 5.08856e+01 2.04490e-04 DD step 155964999 load imb.: force 24.7% Step Time Lambda 155965000 3119300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92965e+03 1.19648e+04 2.25149e+01 5.05314e+01 -8.93522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37419e+04 -1.49703e+04 -1.23097e+05 3.07361e+04 -9.23608e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 -1.34168e+02 2.13544e-04 DD step 155969999 load imb.: force 21.8% Step Time Lambda 155970000 3119400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96782e+03 1.19900e+04 1.29483e+01 6.25383e+01 -8.96105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40612e+04 -1.50704e+04 -1.23709e+05 3.09670e+04 -9.27418e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 2.05230e+01 1.90943e-04 DD step 155974999 load imb.: force 23.0% Step Time Lambda 155975000 3119500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98215e+03 1.18697e+04 1.92890e+01 6.46160e+01 -9.00144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42668e+04 -1.50405e+04 -1.24386e+05 3.06465e+04 -9.37394e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 9.22042e+01 1.94623e-04 DD step 155979999 load imb.: force 23.6% Step Time Lambda 155980000 3119600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11495e+03 1.19953e+04 1.49118e+01 5.85603e+01 -8.94220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42229e+04 -1.52153e+04 -1.23676e+05 3.05283e+04 -9.31481e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 1.97420e+00 2.04819e-04 DD step 155984999 load imb.: force 25.8% Step Time Lambda 155985000 3119700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02480e+03 1.18545e+04 1.95912e+01 6.42557e+01 -8.90750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42184e+04 -1.49592e+04 -1.23290e+05 3.09135e+04 -9.23760e+04 Temperature Pressure (bar) Constr. rmsd 3.02770e+02 1.17328e+01 1.84691e-04 DD step 155989999 load imb.: force 25.9% Step Time Lambda 155990000 3119800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04618e+03 1.18622e+04 2.89139e+01 6.68180e+01 -8.88331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42950e+04 -1.51421e+04 -1.23266e+05 3.07992e+04 -9.24669e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 -7.72992e-01 1.94483e-04 DD step 155994999 load imb.: force 22.1% Step Time Lambda 155995000 3119900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08223e+03 1.17515e+04 1.23423e+01 5.70958e+01 -8.89608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39188e+04 -1.50219e+04 -1.22998e+05 3.03552e+04 -9.26431e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 -6.68044e+01 1.89246e-04 DD step 155999999 load imb.: force 26.9% Step Time Lambda 156000000 3120000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22523e+03 1.17971e+04 2.62856e+01 7.55854e+01 -8.90318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38324e+04 -1.50299e+04 -1.22770e+05 3.06800e+04 -9.20900e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 4.43305e+01 1.91529e-04 DD step 156004999 load imb.: force 22.6% Step Time Lambda 156005000 3120100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12834e+03 1.17711e+04 1.02118e+01 7.26008e+01 -8.98189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36213e+04 -1.48967e+04 -1.23355e+05 3.07447e+04 -9.26098e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 -1.09651e+02 2.05009e-04 DD step 156009999 load imb.: force 23.2% Step Time Lambda 156010000 3120200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14569e+03 1.18292e+04 1.85609e+01 5.61501e+01 -9.00981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40164e+04 -1.50225e+04 -1.24087e+05 3.07788e+04 -9.33087e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 7.60303e+01 1.98828e-04 DD step 156014999 load imb.: force 22.4% Step Time Lambda 156015000 3120300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16513e+03 1.18505e+04 1.47907e+01 4.94761e+01 -8.95660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33786e+04 -1.51716e+04 -1.23036e+05 3.11117e+04 -9.19245e+04 Temperature Pressure (bar) Constr. rmsd 3.04712e+02 -3.77704e+01 1.97444e-04 DD step 156019999 load imb.: force 24.8% Step Time Lambda 156020000 3120400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08407e+03 1.16303e+04 1.73686e+01 4.90737e+01 -8.94274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32306e+04 -1.48434e+04 -1.22721e+05 3.06274e+04 -9.20931e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 3.01525e+01 1.94717e-04 DD step 156024999 load imb.: force 23.2% Step Time Lambda 156025000 3120500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10474e+03 1.20880e+04 2.83972e+01 5.85811e+01 -8.93705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.50729e+04 -1.23316e+05 3.05472e+04 -9.27689e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 9.03747e+01 2.00225e-04 DD step 156029999 load imb.: force 23.3% Step Time Lambda 156030000 3120600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05979e+03 1.17396e+04 2.74981e+01 7.09461e+01 -8.95353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36286e+04 -1.49908e+04 -1.23257e+05 3.07788e+04 -9.24781e+04 Temperature Pressure (bar) Constr. rmsd 3.01451e+02 -2.69788e+01 1.98389e-04 DD step 156034999 load imb.: force 25.2% Step Time Lambda 156035000 3120700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96497e+03 1.18253e+04 1.46274e+01 5.78161e+01 -8.97119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35248e+04 -1.48913e+04 -1.23265e+05 3.03184e+04 -9.29469e+04 Temperature Pressure (bar) Constr. rmsd 2.96941e+02 -5.17561e+01 1.95340e-04 DD step 156039999 load imb.: force 20.8% Step Time Lambda 156040000 3120800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07096e+03 1.19398e+04 1.11717e+01 5.15868e+01 -8.95043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39540e+04 -1.50997e+04 -1.23484e+05 3.08174e+04 -9.26671e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 -7.22658e+01 1.94599e-04 DD step 156044999 load imb.: force 23.2% Step Time Lambda 156045000 3120900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15432e+03 1.19247e+04 1.11455e+01 5.96003e+01 -8.98683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35748e+04 -1.50365e+04 -1.23330e+05 3.07064e+04 -9.26234e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 -4.50676e+01 1.91986e-04 DD step 156049999 load imb.: force 21.8% Step Time Lambda 156050000 3121000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98623e+03 1.19132e+04 1.48937e+01 7.17193e+01 -8.96480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43596e+04 -1.49905e+04 -1.24012e+05 3.04838e+04 -9.35282e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 1.36614e+01 1.83962e-04 DD step 156054999 load imb.: force 25.0% Step Time Lambda 156055000 3121100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86044e+03 1.18341e+04 1.67893e+01 6.24122e+01 -8.98132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38631e+04 -1.49096e+04 -1.23812e+05 3.03314e+04 -9.34808e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 -1.87999e+01 1.92875e-04 DD step 156059999 load imb.: force 22.1% Step Time Lambda 156060000 3121200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85014e+03 1.19004e+04 2.60016e+01 8.35901e+01 -8.91361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39705e+04 -1.49275e+04 -1.23174e+05 3.05207e+04 -9.26532e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 7.96038e+01 1.90604e-04 DD step 156064999 load imb.: force 21.4% Step Time Lambda 156065000 3121300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95905e+03 1.20940e+04 2.03738e+01 7.79170e+01 -8.89329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45075e+04 -1.52458e+04 -1.23535e+05 3.09746e+04 -9.25603e+04 Temperature Pressure (bar) Constr. rmsd 3.03368e+02 1.68728e+00 1.93316e-04 DD step 156069999 load imb.: force 25.2% Step Time Lambda 156070000 3121400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96156e+03 1.19467e+04 9.91705e+00 6.17549e+01 -8.92775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33155e+04 -1.49557e+04 -1.22569e+05 3.06391e+04 -9.19297e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 -3.47370e+01 1.95766e-04 DD step 156074999 load imb.: force 21.0% Step Time Lambda 156075000 3121500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18468e+03 1.20218e+04 2.22986e+01 6.72936e+01 -8.98033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39903e+04 -1.50287e+04 -1.23526e+05 3.05231e+04 -9.30031e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 -3.14147e+01 1.93813e-04 DD step 156079999 load imb.: force 22.0% Step Time Lambda 156080000 3121600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15802e+03 1.21541e+04 1.75142e+01 4.35637e+01 -8.91035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40685e+04 -1.50411e+04 -1.22840e+05 3.02168e+04 -9.26230e+04 Temperature Pressure (bar) Constr. rmsd 2.95947e+02 -7.39219e+01 1.89099e-04 DD step 156084999 load imb.: force 22.3% Step Time Lambda 156085000 3121700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04478e+03 1.19952e+04 1.09872e+01 4.47540e+01 -8.85752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40920e+04 -1.50542e+04 -1.22626e+05 3.03357e+04 -9.22899e+04 Temperature Pressure (bar) Constr. rmsd 2.97111e+02 -4.77548e+01 1.94791e-04 DD step 156089999 load imb.: force 23.8% Step Time Lambda 156090000 3121800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24277e+03 1.18080e+04 1.56882e+01 7.58816e+01 -8.91399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.49474e+04 -1.22934e+05 3.06382e+04 -9.22953e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 -8.87344e+00 1.91030e-04 DD step 156094999 load imb.: force 25.3% Step Time Lambda 156095000 3121900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95322e+03 1.17841e+04 1.30997e+01 5.95110e+01 -8.94931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34284e+04 -1.50373e+04 -1.23149e+05 3.08154e+04 -9.23336e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 4.36484e+01 2.06291e-04 DD step 156099999 load imb.: force 22.4% Step Time Lambda 156100000 3122000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00195e+03 1.18812e+04 1.84334e+01 7.17392e+01 -8.96371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40054e+04 -1.49658e+04 -1.23635e+05 3.05694e+04 -9.30656e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -1.26409e+01 1.97161e-04 DD step 156104999 load imb.: force 27.5% Step Time Lambda 156105000 3122100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09496e+03 1.20856e+04 2.26669e+01 4.96911e+01 -8.95232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.52029e+04 -1.24389e+05 3.02274e+04 -9.41612e+04 Temperature Pressure (bar) Constr. rmsd 2.96050e+02 1.05847e+01 2.07551e-04 DD step 156109999 load imb.: force 22.6% Step Time Lambda 156110000 3122200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09144e+03 1.18764e+04 8.64142e+00 6.14720e+01 -8.93463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33390e+04 -1.50729e+04 -1.22720e+05 3.07418e+04 -9.19784e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 -2.13202e+01 1.95210e-04 DD step 156114999 load imb.: force 26.7% Step Time Lambda 156115000 3122300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93544e+03 1.18874e+04 1.77268e+01 7.16321e+01 -8.95976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33537e+04 -1.49819e+04 -1.23021e+05 3.09604e+04 -9.20606e+04 Temperature Pressure (bar) Constr. rmsd 3.03230e+02 -1.97795e+01 2.09412e-04 DD step 156119999 load imb.: force 23.8% Step Time Lambda 156120000 3122400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84628e+03 1.19633e+04 1.29440e+01 8.52201e+01 -8.89067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41274e+04 -1.50696e+04 -1.23196e+05 3.02245e+04 -9.29715e+04 Temperature Pressure (bar) Constr. rmsd 2.96022e+02 -8.87733e+01 1.86297e-04 DD step 156124999 load imb.: force 20.4% Step Time Lambda 156125000 3122500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91988e+03 1.19135e+04 1.05469e+01 4.41294e+01 -8.91858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37846e+04 -1.49805e+04 -1.23063e+05 3.05551e+04 -9.25077e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 1.33299e+01 1.94064e-04 DD step 156129999 load imb.: force 24.8% Step Time Lambda 156130000 3122600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08947e+03 1.20341e+04 2.97677e+01 5.96040e+01 -8.91634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39321e+04 -1.50701e+04 -1.22953e+05 3.08120e+04 -9.21407e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 6.07193e+01 1.93653e-04 DD step 156134999 load imb.: force 22.1% Step Time Lambda 156135000 3122700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25201e+03 1.17601e+04 1.18111e+01 7.29480e+01 -8.89217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35670e+04 -1.50314e+04 -1.22423e+05 3.05917e+04 -9.18316e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 5.86238e+01 1.96475e-04 DD step 156139999 load imb.: force 20.1% Step Time Lambda 156140000 3122800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23763e+03 1.20208e+04 2.53353e+01 7.59529e+01 -8.85304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41597e+04 -1.51728e+04 -1.22503e+05 3.07802e+04 -9.17230e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 5.71272e+01 1.97290e-04 DD step 156144999 load imb.: force 25.2% Step Time Lambda 156145000 3122900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13386e+03 1.20162e+04 1.99001e+01 5.93394e+01 -8.96473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45643e+04 -1.51342e+04 -1.24116e+05 3.03735e+04 -9.37430e+04 Temperature Pressure (bar) Constr. rmsd 2.97481e+02 -6.24939e+00 1.86360e-04 DD step 156149999 load imb.: force 23.9% Step Time Lambda 156150000 3123000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04802e+03 1.17824e+04 1.33419e+01 7.05251e+01 -8.93986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37164e+04 -1.50334e+04 -1.23234e+05 3.06693e+04 -9.25648e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 -4.92003e+01 1.89010e-04 DD step 156154999 load imb.: force 26.1% Step Time Lambda 156155000 3123100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18469e+03 1.20382e+04 2.90304e+01 6.54475e+01 -8.94716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44046e+04 -1.50983e+04 -1.23657e+05 3.05358e+04 -9.31214e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 5.11791e+01 1.97750e-04 DD step 156159999 load imb.: force 21.6% Step Time Lambda 156160000 3123200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17984e+03 1.17604e+04 2.58802e+01 6.94594e+01 -8.96376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38594e+04 -1.49804e+04 -1.23442e+05 3.08846e+04 -9.25573e+04 Temperature Pressure (bar) Constr. rmsd 3.02487e+02 -8.59410e+00 1.99642e-04 DD step 156164999 load imb.: force 19.7% Step Time Lambda 156165000 3123300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02544e+03 1.20189e+04 1.83746e+01 6.95303e+01 -8.95231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41952e+04 -1.49197e+04 -1.23506e+05 3.08690e+04 -9.26368e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 -1.19094e+02 1.95165e-04 DD step 156169999 load imb.: force 24.1% Step Time Lambda 156170000 3123400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12958e+03 1.18135e+04 1.41158e+01 4.87358e+01 -8.90798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33602e+04 -1.50398e+04 -1.22474e+05 3.08980e+04 -9.15759e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 2.10496e+01 2.05690e-04 DD step 156174999 load imb.: force 23.2% Step Time Lambda 156175000 3123500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05497e+03 1.20845e+04 2.00703e+01 6.56117e+01 -9.00287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40293e+04 -1.49983e+04 -1.23831e+05 3.09600e+04 -9.28711e+04 Temperature Pressure (bar) Constr. rmsd 3.03226e+02 4.03099e+01 1.93766e-04 DD step 156179999 load imb.: force 24.7% Step Time Lambda 156180000 3123600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01638e+03 1.18260e+04 1.68036e+01 8.82980e+01 -8.97099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36139e+04 -1.49452e+04 -1.23321e+05 3.07675e+04 -9.25539e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 -2.21531e+01 1.96028e-04 DD step 156184999 load imb.: force 22.6% Step Time Lambda 156185000 3123700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07165e+03 1.19490e+04 1.54053e+01 4.48114e+01 -8.92545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36230e+04 -1.50544e+04 -1.22851e+05 3.08210e+04 -9.20301e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 8.87460e+01 2.01671e-04 DD step 156189999 load imb.: force 20.9% Step Time Lambda 156190000 3123800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95909e+03 1.20044e+04 2.35353e+01 4.02916e+01 -8.93433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42336e+04 -1.50236e+04 -1.23573e+05 3.08890e+04 -9.26842e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 -2.80166e+01 2.03193e-04 DD step 156194999 load imb.: force 24.5% Step Time Lambda 156195000 3123900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15674e+03 1.17929e+04 9.19840e+00 5.74776e+01 -8.92693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35612e+04 -1.49159e+04 -1.22730e+05 3.08146e+04 -9.19154e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 1.39195e+01 2.09287e-04 DD step 156199999 load imb.: force 24.4% Step Time Lambda 156200000 3124000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98898e+03 1.17749e+04 1.33696e+01 5.42392e+01 -8.89108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35958e+04 -1.49559e+04 -1.22631e+05 3.03803e+04 -9.22508e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 -6.42313e+00 1.91057e-04 DD step 156204999 load imb.: force 27.5% Step Time Lambda 156205000 3124100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82808e+03 1.19531e+04 1.75580e+01 6.71160e+01 -8.93113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37860e+04 -1.49905e+04 -1.23222e+05 3.08989e+04 -9.23230e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 -3.36901e+00 1.92127e-04 DD step 156209999 load imb.: force 21.2% Step Time Lambda 156210000 3124200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12921e+03 1.21530e+04 1.21825e+01 5.83249e+01 -8.91288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44056e+04 -1.51597e+04 -1.23341e+05 3.07323e+04 -9.26092e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 2.79773e+01 1.91377e-04 DD step 156214999 load imb.: force 21.7% Step Time Lambda 156215000 3124300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22682e+03 1.20791e+04 2.55633e+01 6.84603e+01 -8.91337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46357e+04 -1.51570e+04 -1.23526e+05 3.05484e+04 -9.29780e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 9.08583e+01 2.05361e-04 DD step 156219999 load imb.: force 25.3% Step Time Lambda 156220000 3124400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09589e+03 1.18306e+04 1.36037e+01 7.56550e+01 -8.91777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36770e+04 -1.50191e+04 -1.22858e+05 3.02687e+04 -9.25894e+04 Temperature Pressure (bar) Constr. rmsd 2.96455e+02 2.55853e+01 1.84212e-04 DD step 156224999 load imb.: force 23.6% Step Time Lambda 156225000 3124500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13107e+03 1.17935e+04 1.41728e+01 5.39818e+01 -8.86784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43406e+04 -1.50595e+04 -1.23086e+05 3.07319e+04 -9.23539e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 1.11724e+02 1.85795e-04 DD step 156229999 load imb.: force 23.4% Step Time Lambda 156230000 3124600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98444e+03 1.18808e+04 1.57633e+01 8.73264e+01 -8.95061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37304e+04 -1.48493e+04 -1.23117e+05 3.06729e+04 -9.24445e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 1.42330e+01 2.00781e-04 DD step 156234999 load imb.: force 22.0% Step Time Lambda 156235000 3124700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96538e+03 1.18369e+04 1.59254e+01 6.55408e+01 -8.95567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40348e+04 -1.50545e+04 -1.23762e+05 3.07106e+04 -9.30516e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 -1.51188e+01 2.06790e-04 DD step 156239999 load imb.: force 19.1% Step Time Lambda 156240000 3124800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99594e+03 1.18595e+04 2.05725e+01 6.04281e+01 -8.92427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41804e+04 -1.49520e+04 -1.23439e+05 3.06208e+04 -9.28178e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 5.01847e+01 1.97414e-04 DD step 156244999 load imb.: force 24.4% Step Time Lambda 156245000 3124900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19490e+03 1.20164e+04 2.26082e+01 9.21728e+01 -8.93959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42106e+04 -1.51321e+04 -1.23413e+05 3.05594e+04 -9.28531e+04 Temperature Pressure (bar) Constr. rmsd 2.99302e+02 6.02276e+00 2.07589e-04 DD step 156249999 load imb.: force 21.5% Step Time Lambda 156250000 3125000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03672e+03 1.17376e+04 1.99672e+01 3.94993e+01 -8.96010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34450e+04 -1.48995e+04 -1.23112e+05 3.06291e+04 -9.24827e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -6.37239e+00 1.86918e-04 DD step 156254999 load imb.: force 18.4% Step Time Lambda 156255000 3125100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07922e+03 1.19121e+04 2.44588e+01 4.18535e+01 -8.94325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36448e+04 -1.50380e+04 -1.23058e+05 3.09012e+04 -9.21564e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 -2.43302e+01 1.99366e-04 DD step 156259999 load imb.: force 20.2% Step Time Lambda 156260000 3125200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99265e+03 1.18111e+04 2.06195e+01 6.21983e+01 -8.91828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45508e+04 -1.50359e+04 -1.23883e+05 3.04701e+04 -9.34128e+04 Temperature Pressure (bar) Constr. rmsd 2.98427e+02 5.96410e+01 1.93021e-04 DD step 156264999 load imb.: force 25.1% Step Time Lambda 156265000 3125300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00903e+03 1.18039e+04 3.26175e+01 7.44039e+01 -8.92316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39136e+04 -1.49659e+04 -1.23191e+05 3.03558e+04 -9.28353e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 1.81284e+01 2.11731e-04 DD step 156269999 load imb.: force 21.3% Step Time Lambda 156270000 3125400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02843e+03 1.18191e+04 2.21719e+01 5.40622e+01 -8.93167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33728e+04 -1.49826e+04 -1.22748e+05 3.07119e+04 -9.20365e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 -1.45268e+02 1.97063e-04 DD step 156274999 load imb.: force 21.8% Step Time Lambda 156275000 3125500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13103e+03 1.18634e+04 1.59477e+01 8.69196e+01 -9.00052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41052e+04 -1.50780e+04 -1.24091e+05 3.08140e+04 -9.32771e+04 Temperature Pressure (bar) Constr. rmsd 3.01795e+02 -4.81069e+01 1.96404e-04 DD step 156279999 load imb.: force 22.3% Step Time Lambda 156280000 3125600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82811e+03 1.17802e+04 1.55810e+01 4.75932e+01 -8.98094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32602e+04 -1.48045e+04 -1.23203e+05 3.06728e+04 -9.25298e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 -7.50558e+01 2.00213e-04 DD step 156284999 load imb.: force 23.9% Step Time Lambda 156285000 3125700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04058e+03 1.18395e+04 2.85463e+01 8.26580e+01 -8.90662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34757e+04 -1.48628e+04 -1.22413e+05 3.04483e+04 -9.19651e+04 Temperature Pressure (bar) Constr. rmsd 2.98214e+02 -9.60408e+00 1.94469e-04 DD step 156289999 load imb.: force 22.4% Step Time Lambda 156290000 3125800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05689e+03 1.18753e+04 1.40974e+01 5.38554e+01 -8.90091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37657e+04 -1.52047e+04 -1.22979e+05 3.08297e+04 -9.21497e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 4.03673e+01 1.97519e-04 DD step 156294999 load imb.: force 25.2% Step Time Lambda 156295000 3125900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25471e+03 1.19471e+04 2.09449e+01 6.44893e+01 -9.01999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41793e+04 -1.51372e+04 -1.24229e+05 3.05623e+04 -9.36667e+04 Temperature Pressure (bar) Constr. rmsd 2.99330e+02 -8.07707e+00 1.88315e-04 DD step 156299999 load imb.: force 19.4% Step Time Lambda 156300000 3126000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07153e+03 1.20155e+04 1.20023e+01 4.76555e+01 -8.91541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41153e+04 -1.50165e+04 -1.23139e+05 3.00112e+04 -9.31280e+04 Temperature Pressure (bar) Constr. rmsd 2.93933e+02 3.47574e+00 1.92454e-04 DD step 156304999 load imb.: force 23.2% Step Time Lambda 156305000 3126100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06406e+03 1.18153e+04 1.36016e+01 5.11998e+01 -8.88650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39941e+04 -1.49659e+04 -1.22881e+05 3.09998e+04 -9.18810e+04 Temperature Pressure (bar) Constr. rmsd 3.03616e+02 5.17149e+01 2.00588e-04 DD step 156309999 load imb.: force 24.3% Step Time Lambda 156310000 3126200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11084e+03 1.19575e+04 2.49193e+01 4.78186e+01 -8.93252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36631e+04 -1.50328e+04 -1.22880e+05 3.05178e+04 -9.23622e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 -2.35532e+00 1.87112e-04 DD step 156314999 load imb.: force 25.2% Step Time Lambda 156315000 3126300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02509e+03 1.18491e+04 2.06591e+01 4.23225e+01 -8.88986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37877e+04 -1.51047e+04 -1.22854e+05 3.07720e+04 -9.20818e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 -6.69937e+01 2.12873e-04 DD step 156319999 load imb.: force 25.4% Step Time Lambda 156320000 3126400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03031e+03 1.17735e+04 1.92548e+01 5.42541e+01 -8.85319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36409e+04 -1.49256e+04 -1.22221e+05 3.08188e+04 -9.14023e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -4.45257e-01 2.02825e-04 DD step 156324999 load imb.: force 28.7% Step Time Lambda 156325000 3126500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01383e+03 1.18923e+04 9.09329e+00 6.49759e+01 -8.91352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41631e+04 -1.51268e+04 -1.23445e+05 3.03077e+04 -9.31373e+04 Temperature Pressure (bar) Constr. rmsd 2.96837e+02 -6.87024e+01 1.84777e-04 DD step 156329999 load imb.: force 26.6% Step Time Lambda 156330000 3126600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87037e+03 1.16313e+04 2.60687e+01 6.95594e+01 -8.82500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33008e+04 -1.48792e+04 -1.21833e+05 3.00532e+04 -9.17795e+04 Temperature Pressure (bar) Constr. rmsd 2.94344e+02 -1.42607e+01 2.16470e-04 DD step 156334999 load imb.: force 20.7% Step Time Lambda 156335000 3126700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18335e+03 1.19993e+04 2.22291e+01 6.02189e+01 -8.92681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39396e+04 -1.51817e+04 -1.23124e+05 3.01459e+04 -9.29783e+04 Temperature Pressure (bar) Constr. rmsd 2.95253e+02 -2.96162e+01 1.82535e-04 DD step 156339999 load imb.: force 21.4% Step Time Lambda 156340000 3126800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92142e+03 1.20625e+04 1.96528e+01 6.02221e+01 -8.89966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40512e+04 -1.50693e+04 -1.23053e+05 3.06391e+04 -9.24142e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 1.51612e+01 1.96961e-04 DD step 156344999 load imb.: force 24.2% Step Time Lambda 156345000 3126900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12046e+03 1.20812e+04 1.67947e+01 7.52251e+01 -8.92613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44673e+04 -1.51325e+04 -1.23567e+05 3.08729e+04 -9.26945e+04 Temperature Pressure (bar) Constr. rmsd 3.02373e+02 -4.31662e+00 2.04032e-04 DD step 156349999 load imb.: force 24.9% Step Time Lambda 156350000 3127000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95750e+03 1.18064e+04 1.99096e+01 5.95729e+01 -8.95763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38025e+04 -1.51568e+04 -1.23692e+05 3.04446e+04 -9.32477e+04 Temperature Pressure (bar) Constr. rmsd 2.98178e+02 -2.25119e+01 2.01460e-04 DD step 156354999 load imb.: force 24.4% Step Time Lambda 156355000 3127100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22585e+03 1.19567e+04 2.79950e+01 5.69590e+01 -8.96729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42144e+04 -1.51729e+04 -1.23793e+05 3.02204e+04 -9.35723e+04 Temperature Pressure (bar) Constr. rmsd 2.95982e+02 7.08793e+00 1.94677e-04 DD step 156359999 load imb.: force 23.5% Step Time Lambda 156360000 3127200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00770e+03 1.17195e+04 1.95668e+01 4.99108e+01 -8.90497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40732e+04 -1.49503e+04 -1.23276e+05 3.05834e+04 -9.26930e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 -8.12500e+00 1.86951e-04 DD step 156364999 load imb.: force 23.1% Step Time Lambda 156365000 3127300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10376e+03 1.21175e+04 2.33376e+01 5.36220e+01 -8.90282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49872e+04 -1.52257e+04 -1.23943e+05 3.05524e+04 -9.33906e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 2.85070e+00 1.92967e-04 DD step 156369999 load imb.: force 22.9% Step Time Lambda 156370000 3127400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02255e+03 1.18668e+04 8.39676e+00 8.11862e+01 -8.94246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35006e+04 -1.50783e+04 -1.23025e+05 3.03790e+04 -9.26456e+04 Temperature Pressure (bar) Constr. rmsd 2.97535e+02 1.23695e+01 1.91785e-04 DD step 156374999 load imb.: force 23.6% Step Time Lambda 156375000 3127500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05908e+03 1.20002e+04 1.62271e+01 8.12107e+01 -8.91917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40537e+04 -1.49066e+04 -1.22995e+05 3.05013e+04 -9.24940e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 5.95768e+01 1.93407e-04 DD step 156379999 load imb.: force 20.0% Step Time Lambda 156380000 3127600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95622e+03 1.18577e+04 1.45967e+01 6.64608e+01 -8.95980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39744e+04 -1.49349e+04 -1.23612e+05 3.09057e+04 -9.27067e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 3.47685e+01 1.95321e-04 DD step 156384999 load imb.: force 22.5% Step Time Lambda 156385000 3127700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99797e+03 1.16798e+04 1.79625e+01 4.68089e+01 -8.92563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36313e+04 -1.48202e+04 -1.22965e+05 3.12713e+04 -9.16939e+04 Temperature Pressure (bar) Constr. rmsd 3.06275e+02 8.14593e+00 1.95425e-04 DD step 156389999 load imb.: force 27.1% Step Time Lambda 156390000 3127800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02788e+03 1.18827e+04 1.11766e+01 6.16908e+01 -8.93751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41299e+04 -1.50222e+04 -1.23544e+05 3.01315e+04 -9.34123e+04 Temperature Pressure (bar) Constr. rmsd 2.95112e+02 -2.38903e-01 1.86614e-04 Writing checkpoint, step 156390990 at Tue Apr 7 01:49:14 2015 DD step 156394999 load imb.: force 25.7% Step Time Lambda 156395000 3127900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92246e+03 1.21698e+04 1.51611e+01 5.90714e+01 -8.92035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38983e+04 -1.51077e+04 -1.23043e+05 3.06761e+04 -9.23669e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 -1.88255e+02 1.94677e-04 DD step 156399999 load imb.: force 21.7% Step Time Lambda 156400000 3128000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98634e+03 1.18545e+04 2.37650e+01 6.54625e+01 -8.91228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40345e+04 -1.50592e+04 -1.23286e+05 3.09540e+04 -9.23325e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 1.23428e+02 2.02772e-04 DD step 156404999 load imb.: force 21.7% Step Time Lambda 156405000 3128100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32172e+03 1.19308e+04 1.68952e+01 4.48445e+01 -8.94616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38885e+04 -1.51115e+04 -1.23147e+05 3.07598e+04 -9.23875e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 3.19291e+01 2.05223e-04 DD step 156409999 load imb.: force 21.7% Step Time Lambda 156410000 3128200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08517e+03 1.20237e+04 1.40122e+01 6.46747e+01 -8.84940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38277e+04 -1.51048e+04 -1.22239e+05 3.04581e+04 -9.17807e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 1.20809e+02 1.92155e-04 DD step 156414999 load imb.: force 20.9% Step Time Lambda 156415000 3128300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96884e+03 1.19279e+04 1.88444e+01 6.84151e+01 -8.98181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38052e+04 -1.50365e+04 -1.23676e+05 3.06562e+04 -9.30196e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 1.16196e+02 1.96874e-04 DD step 156419999 load imb.: force 24.1% Step Time Lambda 156420000 3128400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18054e+03 1.18667e+04 1.17555e+01 6.91525e+01 -8.95480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36386e+04 -1.50819e+04 -1.23140e+05 3.08976e+04 -9.22427e+04 Temperature Pressure (bar) Constr. rmsd 3.02614e+02 2.95423e+01 1.97973e-04 DD step 156424999 load imb.: force 24.0% Step Time Lambda 156425000 3128500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14765e+03 1.18790e+04 9.97326e+00 4.89125e+01 -8.92267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.49732e+04 -1.23101e+05 3.06662e+04 -9.24348e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 -1.15964e+01 1.94003e-04 DD step 156429999 load imb.: force 24.9% Step Time Lambda 156430000 3128600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98247e+03 1.21378e+04 1.30871e+01 5.22174e+01 -8.96106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43061e+04 -1.51068e+04 -1.23838e+05 3.10513e+04 -9.27867e+04 Temperature Pressure (bar) Constr. rmsd 3.04120e+02 7.15346e+01 2.05725e-04 DD step 156434999 load imb.: force 24.8% Step Time Lambda 156435000 3128700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14169e+03 1.18927e+04 1.70380e+01 4.28085e+01 -8.92897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33736e+04 -1.49420e+04 -1.22511e+05 3.08741e+04 -9.16369e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 1.27325e+01 1.90800e-04 DD step 156439999 load imb.: force 26.7% Step Time Lambda 156440000 3128800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25647e+03 1.20624e+04 1.57395e+01 5.20541e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44171e+04 -1.52700e+04 -1.23682e+05 3.00832e+04 -9.35991e+04 Temperature Pressure (bar) Constr. rmsd 2.94638e+02 -6.02655e+01 1.77481e-04 DD step 156444999 load imb.: force 25.0% Step Time Lambda 156445000 3128900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07755e+03 1.21334e+04 1.29493e+01 6.43801e+01 -8.95364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40652e+04 -1.52110e+04 -1.23524e+05 3.10755e+04 -9.24489e+04 Temperature Pressure (bar) Constr. rmsd 3.04357e+02 8.09351e+01 1.92463e-04 DD step 156449999 load imb.: force 28.1% Step Time Lambda 156450000 3129000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07959e+03 1.18634e+04 3.03431e+01 5.85255e+01 -8.89953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40785e+04 -1.51475e+04 -1.23189e+05 3.07765e+04 -9.24129e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 1.12599e+00 1.97833e-04 DD step 156454999 load imb.: force 27.9% Step Time Lambda 156455000 3129100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11076e+03 1.21204e+04 3.37202e+01 6.12288e+01 -8.89085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42008e+04 -1.51669e+04 -1.22950e+05 3.05541e+04 -9.23959e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -3.05530e+01 1.85470e-04 DD step 156459999 load imb.: force 24.0% Step Time Lambda 156460000 3129200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11985e+03 1.18248e+04 2.50969e+01 5.94843e+01 -8.96908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39733e+04 -1.48550e+04 -1.23490e+05 3.05810e+04 -9.29087e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 -1.48405e+02 1.93182e-04 DD step 156464999 load imb.: force 21.1% Step Time Lambda 156465000 3129300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02872e+03 1.19456e+04 2.13114e+01 7.32601e+01 -8.90282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34055e+04 -1.49644e+04 -1.22329e+05 3.06590e+04 -9.16703e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 4.52322e+01 1.96749e-04 DD step 156469999 load imb.: force 21.7% Step Time Lambda 156470000 3129400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07430e+03 1.19661e+04 2.87054e+01 4.60980e+01 -8.89542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42222e+04 -1.51727e+04 -1.23234e+05 3.07588e+04 -9.24750e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 7.00191e+01 1.98198e-04 DD step 156474999 load imb.: force 22.8% Step Time Lambda 156475000 3129500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08148e+03 1.18196e+04 2.74916e+01 4.82863e+01 -8.92484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34466e+04 -1.48798e+04 -1.22598e+05 3.06037e+04 -9.19943e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -2.89814e+01 1.93572e-04 DD step 156479999 load imb.: force 22.7% Step Time Lambda 156480000 3129600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14723e+03 1.21197e+04 1.68303e+01 6.16261e+01 -8.86752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51267e+04 -1.52639e+04 -1.23720e+05 3.09373e+04 -9.27830e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 2.52272e+01 2.01867e-04 DD step 156484999 load imb.: force 21.7% Step Time Lambda 156485000 3129700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09637e+03 1.20139e+04 1.47880e+01 7.43901e+01 -8.90004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44608e+04 -1.51351e+04 -1.23397e+05 3.04058e+04 -9.29912e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 4.99275e+01 1.92232e-04 DD step 156489999 load imb.: force 23.6% Step Time Lambda 156490000 3129800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02377e+03 1.20552e+04 3.78573e+01 6.45051e+01 -8.89102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41462e+04 -1.50497e+04 -1.22925e+05 3.09838e+04 -9.19410e+04 Temperature Pressure (bar) Constr. rmsd 3.03458e+02 -4.55053e+00 2.03473e-04 DD step 156494999 load imb.: force 22.3% Step Time Lambda 156495000 3129900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95395e+03 1.19687e+04 7.79667e+00 5.74483e+01 -8.89260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43241e+04 -1.49525e+04 -1.23215e+05 3.00839e+04 -9.31308e+04 Temperature Pressure (bar) Constr. rmsd 2.94645e+02 5.15245e+01 2.01336e-04 DD step 156499999 load imb.: force 20.7% Step Time Lambda 156500000 3130000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06834e+03 1.17543e+04 1.81737e+01 5.09604e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33022e+04 -1.48751e+04 -1.22808e+05 3.03953e+04 -9.24132e+04 Temperature Pressure (bar) Constr. rmsd 2.97694e+02 -1.10159e+02 1.88041e-04 DD step 156504999 load imb.: force 22.1% Step Time Lambda 156505000 3130100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05198e+03 1.20350e+04 1.78054e+01 5.20707e+01 -8.81064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48467e+04 -1.51323e+04 -1.22928e+05 3.04518e+04 -9.24766e+04 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 9.17071e+01 1.85036e-04 DD step 156509999 load imb.: force 19.7% Step Time Lambda 156510000 3130200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12507e+03 1.15987e+04 2.07229e+01 7.03766e+01 -8.94116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33184e+04 -1.49249e+04 -1.22840e+05 3.04076e+04 -9.24325e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 -5.93872e+01 1.94765e-04 DD step 156514999 load imb.: force 23.7% Step Time Lambda 156515000 3130300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11689e+03 1.20262e+04 9.65584e+00 3.89707e+01 -8.94454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49807e+04 -1.52307e+04 -1.24465e+05 3.06493e+04 -9.38158e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -4.11663e+01 1.92754e-04 DD step 156519999 load imb.: force 22.0% Step Time Lambda 156520000 3130400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86218e+03 1.19845e+04 1.02981e+01 5.44321e+01 -8.92287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43890e+04 -1.50595e+04 -1.23766e+05 3.10080e+04 -9.27579e+04 Temperature Pressure (bar) Constr. rmsd 3.03695e+02 -4.63457e+00 2.06051e-04 DD step 156524999 load imb.: force 20.2% Step Time Lambda 156525000 3130500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09648e+03 1.17882e+04 1.05917e+01 4.69346e+01 -8.90232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35362e+04 -1.51160e+04 -1.22733e+05 3.09002e+04 -9.18330e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 2.80538e+01 1.89569e-04 DD step 156529999 load imb.: force 23.9% Step Time Lambda 156530000 3130600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05149e+03 1.19358e+04 1.43307e+01 7.34382e+01 -8.90145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38566e+04 -1.51169e+04 -1.22913e+05 3.05063e+04 -9.24066e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 7.01616e+00 1.92068e-04 DD step 156534999 load imb.: force 22.9% Step Time Lambda 156535000 3130700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13374e+03 1.21535e+04 1.48632e+01 3.85851e+01 -8.90289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46939e+04 -1.52941e+04 -1.23676e+05 3.05369e+04 -9.31393e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 -1.67185e+01 2.12989e-04 DD step 156539999 load imb.: force 20.4% Step Time Lambda 156540000 3130800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20135e+03 1.17628e+04 1.62149e+01 6.28502e+01 -8.85354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41781e+04 -1.51595e+04 -1.22830e+05 3.02473e+04 -9.25825e+04 Temperature Pressure (bar) Constr. rmsd 2.96246e+02 5.80886e+01 1.95297e-04 DD step 156544999 load imb.: force 24.7% Step Time Lambda 156545000 3130900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16415e+03 1.17777e+04 2.27343e+01 5.63941e+01 -8.90162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40094e+04 -1.49838e+04 -1.22988e+05 3.09283e+04 -9.20600e+04 Temperature Pressure (bar) Constr. rmsd 3.02915e+02 -3.17132e-01 1.99619e-04 DD step 156549999 load imb.: force 26.5% Step Time Lambda 156550000 3131000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10427e+03 1.20162e+04 1.34373e+01 5.08446e+01 -8.90295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47392e+04 -1.51045e+04 -1.23688e+05 3.04264e+04 -9.32620e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 4.71772e+01 1.98078e-04 DD step 156554999 load imb.: force 25.4% Step Time Lambda 156555000 3131100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02338e+03 1.20089e+04 7.27236e+00 7.76600e+01 -8.87202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41039e+04 -1.51307e+04 -1.22838e+05 3.06856e+04 -9.21519e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 7.67897e+01 1.96197e-04 DD step 156559999 load imb.: force 24.2% Step Time Lambda 156560000 3131200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06180e+03 1.17198e+04 1.76821e+01 7.21976e+01 -9.01214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37123e+04 -1.49878e+04 -1.23950e+05 3.01753e+04 -9.37748e+04 Temperature Pressure (bar) Constr. rmsd 2.95541e+02 4.19181e+01 2.06697e-04 DD step 156564999 load imb.: force 24.2% Step Time Lambda 156565000 3131300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00359e+03 1.17778e+04 2.27989e+01 4.18967e+01 -8.94085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35743e+04 -1.48450e+04 -1.22982e+05 3.10810e+04 -9.19007e+04 Temperature Pressure (bar) Constr. rmsd 3.04411e+02 1.62777e+01 2.03237e-04 DD step 156569999 load imb.: force 24.3% Step Time Lambda 156570000 3131400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28221e+03 1.19741e+04 1.31533e+01 8.28284e+01 -8.94750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.50900e+04 -1.23488e+05 3.07248e+04 -9.27636e+04 Temperature Pressure (bar) Constr. rmsd 3.00922e+02 6.98340e+01 1.87413e-04 DD step 156574999 load imb.: force 25.4% Step Time Lambda 156575000 3131500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12536e+03 1.18514e+04 1.35018e+01 6.21372e+01 -8.96480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39582e+04 -1.50499e+04 -1.23604e+05 3.07516e+04 -9.28521e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 -6.97615e+00 1.90387e-04 DD step 156579999 load imb.: force 22.7% Step Time Lambda 156580000 3131600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03990e+03 1.20590e+04 8.31323e+00 6.15531e+01 -8.93180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42084e+04 -1.51202e+04 -1.23478e+05 3.03110e+04 -9.31668e+04 Temperature Pressure (bar) Constr. rmsd 2.96869e+02 3.14913e+01 2.07830e-04 DD step 156584999 load imb.: force 23.1% Step Time Lambda 156585000 3131700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06859e+03 1.19665e+04 2.78548e+01 3.94725e+01 -8.93005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43037e+04 -1.51505e+04 -1.23652e+05 3.06537e+04 -9.29985e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -1.05440e+00 1.99310e-04 DD step 156589999 load imb.: force 21.6% Step Time Lambda 156590000 3131800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96512e+03 1.18094e+04 2.51159e+01 5.54367e+01 -8.92128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32728e+04 -1.48664e+04 -1.22497e+05 3.10562e+04 -9.14408e+04 Temperature Pressure (bar) Constr. rmsd 3.04168e+02 2.60238e+01 2.00548e-04 DD step 156594999 load imb.: force 19.2% Step Time Lambda 156595000 3131900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18721e+03 1.18524e+04 1.73639e+01 8.06770e+01 -8.94583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39735e+04 -1.50229e+04 -1.23317e+05 3.08169e+04 -9.25002e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 2.11152e+01 1.94370e-04 DD step 156599999 load imb.: force 19.6% Step Time Lambda 156600000 3132000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92029e+03 1.19582e+04 1.37923e+01 5.13249e+01 -8.91481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36873e+04 -1.50978e+04 -1.22990e+05 3.10114e+04 -9.19781e+04 Temperature Pressure (bar) Constr. rmsd 3.03729e+02 -6.09835e+01 2.15603e-04 DD step 156604999 load imb.: force 26.2% Step Time Lambda 156605000 3132100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08909e+03 1.16682e+04 1.92956e+01 5.42312e+01 -8.91690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40294e+04 -1.50458e+04 -1.23413e+05 3.02078e+04 -9.32056e+04 Temperature Pressure (bar) Constr. rmsd 2.95859e+02 -3.54408e+01 1.82497e-04 DD step 156609999 load imb.: force 26.2% Step Time Lambda 156610000 3132200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11977e+03 1.18371e+04 1.44946e+01 4.55789e+01 -8.94578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37509e+04 -1.49208e+04 -1.23113e+05 3.13271e+04 -9.17855e+04 Temperature Pressure (bar) Constr. rmsd 3.06822e+02 -9.22783e+00 1.95412e-04 DD step 156614999 load imb.: force 19.5% Step Time Lambda 156615000 3132300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99783e+03 1.21077e+04 2.05718e+01 5.63655e+01 -8.96381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39625e+04 -1.50566e+04 -1.23475e+05 3.02692e+04 -9.32055e+04 Temperature Pressure (bar) Constr. rmsd 2.96460e+02 -3.62149e+01 1.91550e-04 DD step 156619999 load imb.: force 21.5% Step Time Lambda 156620000 3132400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08543e+03 1.19513e+04 1.39543e+01 6.39331e+01 -8.91138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40577e+04 -1.50378e+04 -1.23095e+05 3.07078e+04 -9.23869e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -1.87774e+01 1.97923e-04 DD step 156624999 load imb.: force 19.1% Step Time Lambda 156625000 3132500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89109e+03 1.17725e+04 1.83399e+01 4.67849e+01 -8.88980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32549e+04 -1.48682e+04 -1.22292e+05 3.07386e+04 -9.15538e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 1.87630e+01 1.96451e-04 DD step 156629999 load imb.: force 26.6% Step Time Lambda 156630000 3132600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14117e+03 1.18879e+04 8.85101e+00 8.01760e+01 -8.98717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41278e+04 -1.51043e+04 -1.23986e+05 3.03952e+04 -9.35905e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 1.36670e+00 1.92463e-04 DD step 156634999 load imb.: force 23.9% Step Time Lambda 156635000 3132700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98283e+03 1.19740e+04 1.37717e+01 5.43688e+01 -8.89636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40207e+04 -1.49737e+04 -1.22933e+05 3.05440e+04 -9.23891e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 -3.92423e+01 2.05680e-04 DD step 156639999 load imb.: force 20.7% Step Time Lambda 156640000 3132800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31287e+03 1.18053e+04 1.96210e+01 5.52766e+01 -8.91290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36886e+04 -1.50360e+04 -1.22661e+05 3.06897e+04 -9.19709e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 3.55785e+01 1.95285e-04 DD step 156644999 load imb.: force 23.3% Step Time Lambda 156645000 3132900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16667e+03 1.19310e+04 1.00057e+01 6.38464e+01 -8.86554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42434e+04 -1.51333e+04 -1.22861e+05 3.10011e+04 -9.18595e+04 Temperature Pressure (bar) Constr. rmsd 3.03628e+02 -1.03957e+02 2.08463e-04 DD step 156649999 load imb.: force 27.3% Step Time Lambda 156650000 3133000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92366e+03 1.19985e+04 1.02684e+01 6.95826e+01 -8.92229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39813e+04 -1.49328e+04 -1.23135e+05 3.06888e+04 -9.24462e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 1.70513e-01 1.89128e-04 DD step 156654999 load imb.: force 25.4% Step Time Lambda 156655000 3133100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13028e+03 1.19628e+04 1.71626e+01 7.69987e+01 -8.87449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39992e+04 -1.51702e+04 -1.22727e+05 3.09706e+04 -9.17566e+04 Temperature Pressure (bar) Constr. rmsd 3.03329e+02 2.97244e+01 2.03073e-04 DD step 156659999 load imb.: force 21.6% Step Time Lambda 156660000 3133200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84415e+03 1.19833e+04 1.27135e+01 5.27958e+01 -8.89750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40472e+04 -1.50980e+04 -1.23227e+05 3.05155e+04 -9.27118e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -1.04854e+01 1.95464e-04 DD step 156664999 load imb.: force 22.1% Step Time Lambda 156665000 3133300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10542e+03 1.19591e+04 1.85519e+01 5.99760e+01 -8.86588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34539e+04 -1.50805e+04 -1.22050e+05 3.05862e+04 -9.14639e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 -8.76971e+01 1.91454e-04 DD step 156669999 load imb.: force 20.8% Step Time Lambda 156670000 3133400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15780e+03 1.18751e+04 2.29605e+01 4.68095e+01 -8.90711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39309e+04 -1.49718e+04 -1.22871e+05 3.07832e+04 -9.20879e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 -1.35637e+01 2.06515e-04 DD step 156674999 load imb.: force 22.4% Step Time Lambda 156675000 3133500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99997e+03 1.16335e+04 8.11466e+00 8.17965e+01 -8.98304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38515e+04 -1.50624e+04 -1.24021e+05 3.08460e+04 -9.31749e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 8.67581e+01 1.97103e-04 DD step 156679999 load imb.: force 20.7% Step Time Lambda 156680000 3133600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97280e+03 1.18985e+04 2.00143e+01 6.93935e+01 -8.90574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39970e+04 -1.49933e+04 -1.23087e+05 3.02050e+04 -9.28821e+04 Temperature Pressure (bar) Constr. rmsd 2.95831e+02 2.75178e+01 2.03657e-04 DD step 156684999 load imb.: force 21.7% Step Time Lambda 156685000 3133700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30495e+03 1.16437e+04 2.28283e+01 6.28796e+01 -8.98922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34087e+04 -1.49727e+04 -1.23239e+05 3.04500e+04 -9.27892e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 4.60344e+01 1.95556e-04 DD step 156689999 load imb.: force 21.8% Step Time Lambda 156690000 3133800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97066e+03 1.19135e+04 1.59782e+01 5.27902e+01 -8.90049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38556e+04 -1.49644e+04 -1.22872e+05 3.08648e+04 -9.20072e+04 Temperature Pressure (bar) Constr. rmsd 3.02293e+02 5.12111e+01 1.97167e-04 DD step 156694999 load imb.: force 21.9% Step Time Lambda 156695000 3133900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08615e+03 1.18872e+04 1.57213e+01 6.26695e+01 -8.91828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35228e+04 -1.50437e+04 -1.22697e+05 3.07434e+04 -9.19541e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 4.36935e+01 2.04665e-04 DD step 156699999 load imb.: force 22.0% Step Time Lambda 156700000 3134000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01088e+03 1.18534e+04 2.64554e+01 5.67299e+01 -8.89430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39537e+04 -1.50467e+04 -1.22996e+05 3.03435e+04 -9.26525e+04 Temperature Pressure (bar) Constr. rmsd 2.97187e+02 6.05435e+01 1.94129e-04 DD step 156704999 load imb.: force 25.1% Step Time Lambda 156705000 3134100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20622e+03 1.17078e+04 3.01274e+01 4.40602e+01 -8.91131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42072e+04 -1.51164e+04 -1.23449e+05 3.07758e+04 -9.26728e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 6.86301e+01 2.00759e-04 DD step 156709999 load imb.: force 20.1% Step Time Lambda 156710000 3134200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14446e+03 1.18047e+04 1.76645e+01 8.59143e+01 -8.95121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39246e+04 -1.51805e+04 -1.23564e+05 3.02312e+04 -9.33332e+04 Temperature Pressure (bar) Constr. rmsd 2.96087e+02 6.19175e+01 1.99684e-04 DD step 156714999 load imb.: force 24.3% Step Time Lambda 156715000 3134300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92100e+03 1.16539e+04 2.31983e+01 7.04319e+01 -8.99306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31987e+04 -1.48380e+04 -1.23299e+05 3.08443e+04 -9.24544e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 -5.23718e+01 1.96915e-04 DD step 156719999 load imb.: force 25.3% Step Time Lambda 156720000 3134400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02144e+03 1.19035e+04 1.01582e+01 4.69664e+01 -8.88589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46861e+04 -1.50086e+04 -1.23571e+05 3.06316e+04 -9.29399e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 6.65667e+01 1.92054e-04 DD step 156724999 load imb.: force 24.4% Step Time Lambda 156725000 3134500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08331e+03 1.16409e+04 1.01623e+01 5.55167e+01 -8.93920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32694e+04 -1.48929e+04 -1.22764e+05 3.08642e+04 -9.19001e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 1.21399e+02 2.07128e-04 DD step 156729999 load imb.: force 20.6% Step Time Lambda 156730000 3134600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09344e+03 1.19535e+04 1.55315e+01 5.72983e+01 -8.95052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42106e+04 -1.49489e+04 -1.23545e+05 3.05115e+04 -9.30333e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 -5.47392e+01 2.01012e-04 DD step 156734999 load imb.: force 25.1% Step Time Lambda 156735000 3134700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25192e+03 1.18712e+04 1.72475e+01 4.27820e+01 -8.95402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36289e+04 -1.50272e+04 -1.23013e+05 3.04097e+04 -9.26036e+04 Temperature Pressure (bar) Constr. rmsd 2.97836e+02 -4.18061e+01 2.02928e-04 DD step 156739999 load imb.: force 21.5% Step Time Lambda 156740000 3134800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10561e+03 1.19041e+04 1.70953e+01 4.65129e+01 -8.90834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42984e+04 -1.50439e+04 -1.23352e+05 3.09305e+04 -9.24219e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 6.28074e+01 1.94734e-04 DD step 156744999 load imb.: force 22.4% Step Time Lambda 156745000 3134900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05860e+03 1.18317e+04 1.97840e+01 4.82038e+01 -8.95196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38950e+04 -1.48982e+04 -1.23355e+05 3.02909e+04 -9.30636e+04 Temperature Pressure (bar) Constr. rmsd 2.96672e+02 7.35918e+01 1.90371e-04 DD step 156749999 load imb.: force 27.4% Step Time Lambda 156750000 3135000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11906e+03 1.18379e+04 1.30536e+01 8.28161e+01 -8.92208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30541e+04 -1.50551e+04 -1.22277e+05 3.09012e+04 -9.13759e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 -1.19606e+02 2.04007e-04 DD step 156754999 load imb.: force 23.1% Step Time Lambda 156755000 3135100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92753e+03 1.19213e+04 1.20732e+01 6.10904e+01 -8.92681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37352e+04 -1.49139e+04 -1.22995e+05 3.13216e+04 -9.16735e+04 Temperature Pressure (bar) Constr. rmsd 3.06767e+02 -6.66436e+01 2.02977e-04 DD step 156759999 load imb.: force 22.5% Step Time Lambda 156760000 3135200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08224e+03 1.20384e+04 1.79528e+01 6.29014e+01 -8.88747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40961e+04 -1.50406e+04 -1.22810e+05 3.06737e+04 -9.21361e+04 Temperature Pressure (bar) Constr. rmsd 3.00422e+02 3.17937e+01 1.96188e-04 DD step 156764999 load imb.: force 21.8% Step Time Lambda 156765000 3135300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29806e+03 1.18793e+04 1.81893e+01 4.72457e+01 -8.95295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42158e+04 -1.51027e+04 -1.23605e+05 3.06181e+04 -9.29870e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 5.74671e+01 2.10260e-04 DD step 156769999 load imb.: force 20.6% Step Time Lambda 156770000 3135400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26999e+03 1.18325e+04 3.19944e+01 6.87501e+01 -8.88285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36121e+04 -1.49791e+04 -1.22216e+05 3.06075e+04 -9.16090e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 4.27739e+00 1.93056e-04 DD step 156774999 load imb.: force 24.7% Step Time Lambda 156775000 3135500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20742e+03 1.18712e+04 1.61794e+01 7.34640e+01 -8.89735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39581e+04 -1.50471e+04 -1.22810e+05 3.07547e+04 -9.20558e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 2.57838e+01 1.99919e-04 DD step 156779999 load imb.: force 20.0% Step Time Lambda 156780000 3135600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04177e+03 1.19895e+04 1.61565e+01 8.53941e+01 -8.98197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35439e+04 -1.51088e+04 -1.23340e+05 3.03265e+04 -9.30131e+04 Temperature Pressure (bar) Constr. rmsd 2.97021e+02 -4.28482e+01 1.94397e-04 DD step 156784999 load imb.: force 24.7% Step Time Lambda 156785000 3135700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97870e+03 1.17793e+04 1.49676e+01 5.93101e+01 -8.97276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35407e+04 -1.48882e+04 -1.23324e+05 3.03663e+04 -9.29578e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 -2.35082e+01 1.93291e-04 DD step 156789999 load imb.: force 25.4% Step Time Lambda 156790000 3135800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92528e+03 1.18137e+04 1.95559e+01 4.25041e+01 -8.89974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38930e+04 -1.49881e+04 -1.23077e+05 3.08763e+04 -9.22012e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 9.34789e-01 1.98621e-04 DD step 156794999 load imb.: force 22.8% Step Time Lambda 156795000 3135900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09847e+03 1.20853e+04 1.51244e+01 5.68805e+01 -8.87402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46062e+04 -1.52198e+04 -1.23310e+05 3.12700e+04 -9.20405e+04 Temperature Pressure (bar) Constr. rmsd 3.06262e+02 2.58656e+01 1.98090e-04 DD step 156799999 load imb.: force 22.7% Step Time Lambda 156800000 3136000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18022e+03 1.19866e+04 2.05784e+01 6.24445e+01 -8.88248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46354e+04 -1.51804e+04 -1.23391e+05 3.05175e+04 -9.28732e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 4.05222e+01 1.98796e-04 DD step 156804999 load imb.: force 23.9% Step Time Lambda 156805000 3136100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16189e+03 1.18934e+04 2.00991e+01 5.75184e+01 -8.87951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37158e+04 -1.51125e+04 -1.22491e+05 3.04299e+04 -9.20607e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 -7.65446e+00 1.92527e-04 DD step 156809999 load imb.: force 25.2% Step Time Lambda 156810000 3136200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04546e+03 1.19056e+04 8.16669e+00 5.96954e+01 -8.94604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37413e+04 -1.51690e+04 -1.23352e+05 3.05678e+04 -9.27839e+04 Temperature Pressure (bar) Constr. rmsd 2.99385e+02 -4.81664e+01 2.05936e-04 DD step 156814999 load imb.: force 22.2% Step Time Lambda 156815000 3136300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13646e+03 1.21399e+04 1.66144e+01 6.11138e+01 -8.96920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38643e+04 -1.52321e+04 -1.23434e+05 3.04943e+04 -9.29400e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -5.60817e+01 1.91685e-04 DD step 156819999 load imb.: force 24.7% Step Time Lambda 156820000 3136400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21400e+03 1.19081e+04 1.26061e+01 6.34284e+01 -8.92763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40451e+04 -1.50053e+04 -1.23129e+05 3.06316e+04 -9.24970e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -8.95078e+00 1.90759e-04 DD step 156824999 load imb.: force 27.5% Step Time Lambda 156825000 3136500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30335e+03 1.19391e+04 2.32394e+01 6.32323e+01 -8.93232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42156e+04 -1.50162e+04 -1.23226e+05 3.07314e+04 -9.24947e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 7.01289e+00 1.96988e-04 DD step 156829999 load imb.: force 32.8% Step Time Lambda 156830000 3136600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04577e+03 1.19102e+04 1.25814e+01 7.25695e+01 -8.97459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38387e+04 -1.49290e+04 -1.23472e+05 3.07401e+04 -9.27323e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 5.82646e+01 1.92054e-04 DD step 156834999 load imb.: force 19.4% Step Time Lambda 156835000 3136700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02953e+03 1.18912e+04 1.91732e+01 6.80913e+01 -8.93478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40695e+04 -1.49530e+04 -1.23362e+05 3.04803e+04 -9.28820e+04 Temperature Pressure (bar) Constr. rmsd 2.98528e+02 -6.43530e+01 2.00235e-04 DD step 156839999 load imb.: force 21.7% Step Time Lambda 156840000 3136800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97769e+03 1.18480e+04 1.66366e+01 5.32986e+01 -8.90062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43135e+04 -1.50344e+04 -1.23459e+05 3.00732e+04 -9.33853e+04 Temperature Pressure (bar) Constr. rmsd 2.94540e+02 -2.05650e+01 1.86749e-04 DD step 156844999 load imb.: force 21.8% Step Time Lambda 156845000 3136900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96769e+03 1.17026e+04 1.49469e+01 6.32363e+01 -8.96142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39243e+04 -1.50669e+04 -1.23857e+05 3.05491e+04 -9.33079e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -2.70380e+01 1.89194e-04 Writing checkpoint, step 156846590 at Tue Apr 7 02:04:14 2015 DD step 156849999 load imb.: force 19.7% Step Time Lambda 156850000 3137000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11666e+03 1.19706e+04 1.54407e+01 5.46520e+01 -8.96063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37112e+04 -1.49824e+04 -1.23143e+05 3.07640e+04 -9.23786e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 -2.65647e+01 1.96951e-04 DD step 156854999 load imb.: force 24.1% Step Time Lambda 156855000 3137100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25213e+03 1.17482e+04 1.29137e+01 6.93873e+01 -8.97122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32467e+04 -1.50507e+04 -1.22927e+05 3.12099e+04 -9.17172e+04 Temperature Pressure (bar) Constr. rmsd 3.05673e+02 4.71384e+01 2.01634e-04 DD step 156859999 load imb.: force 21.9% Step Time Lambda 156860000 3137200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94501e+03 1.20162e+04 1.61734e+01 4.79582e+01 -8.94061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43580e+04 -1.50322e+04 -1.23771e+05 3.03663e+04 -9.34047e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 2.14341e+01 2.00577e-04 DD step 156864999 load imb.: force 26.6% Step Time Lambda 156865000 3137300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92543e+03 1.18820e+04 9.90222e+00 5.57043e+01 -8.92981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40958e+04 -1.49226e+04 -1.23443e+05 3.07387e+04 -9.27047e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 -1.23957e+02 1.89140e-04 DD step 156869999 load imb.: force 22.2% Step Time Lambda 156870000 3137400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02977e+03 1.22203e+04 1.09513e+01 7.01790e+01 -8.99505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46808e+04 -1.52364e+04 -1.24537e+05 3.08462e+04 -9.36903e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 -6.79680e+01 1.97313e-04 DD step 156874999 load imb.: force 25.2% Step Time Lambda 156875000 3137500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96472e+03 1.19908e+04 1.82518e+01 5.91530e+01 -8.94322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39795e+04 -1.51695e+04 -1.23548e+05 3.10615e+04 -9.24869e+04 Temperature Pressure (bar) Constr. rmsd 3.04219e+02 -1.02828e+02 1.96697e-04 DD step 156879999 load imb.: force 21.8% Step Time Lambda 156880000 3137600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02437e+03 1.19323e+04 1.32867e+01 5.83245e+01 -8.97948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40470e+04 -1.49497e+04 -1.23763e+05 3.07176e+04 -9.30455e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 -1.01505e+01 1.99268e-04 DD step 156884999 load imb.: force 24.3% Step Time Lambda 156885000 3137700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14257e+03 1.18265e+04 1.10138e+01 4.23869e+01 -8.95619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37791e+04 -1.50033e+04 -1.23322e+05 3.07317e+04 -9.25900e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 7.54397e+01 1.91450e-04 DD step 156889999 load imb.: force 25.5% Step Time Lambda 156890000 3137800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86632e+03 1.22057e+04 2.72321e+01 8.28733e+01 -8.94284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41072e+04 -1.51029e+04 -1.23456e+05 3.10440e+04 -9.24124e+04 Temperature Pressure (bar) Constr. rmsd 3.04048e+02 -1.83476e+01 1.90255e-04 DD step 156894999 load imb.: force 20.2% Step Time Lambda 156895000 3137900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00694e+03 1.18890e+04 1.57980e+01 8.34720e+01 -8.92421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.49998e+04 -1.23174e+05 3.05328e+04 -9.26410e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 5.45831e+01 2.00794e-04 DD step 156899999 load imb.: force 20.3% Step Time Lambda 156900000 3138000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93228e+03 1.17585e+04 7.64442e+00 4.59372e+01 -8.88512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35873e+04 -1.49057e+04 -1.22600e+05 3.04936e+04 -9.21061e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 5.63024e+01 1.96516e-04 DD step 156904999 load imb.: force 23.9% Step Time Lambda 156905000 3138100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13069e+03 1.18346e+04 1.19780e+01 6.71670e+01 -8.95717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38325e+04 -1.48952e+04 -1.23255e+05 3.03971e+04 -9.28578e+04 Temperature Pressure (bar) Constr. rmsd 2.97713e+02 4.23136e+01 1.92690e-04 DD step 156909999 load imb.: force 22.5% Step Time Lambda 156910000 3138200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06475e+03 1.20742e+04 1.25378e+01 6.81560e+01 -8.87049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38022e+04 -1.50886e+04 -1.22376e+05 3.09277e+04 -9.14484e+04 Temperature Pressure (bar) Constr. rmsd 3.02909e+02 -8.26132e+01 1.93901e-04 DD step 156914999 load imb.: force 20.9% Step Time Lambda 156915000 3138300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07955e+03 1.18351e+04 1.85713e+01 5.87169e+01 -8.95774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41389e+04 -1.51085e+04 -1.23833e+05 3.12326e+04 -9.26003e+04 Temperature Pressure (bar) Constr. rmsd 3.05895e+02 -2.06381e+01 1.93871e-04 DD step 156919999 load imb.: force 21.0% Step Time Lambda 156920000 3138400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05349e+03 1.18639e+04 2.15009e+01 5.81831e+01 -8.92415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38032e+04 -1.49695e+04 -1.23017e+05 3.04277e+04 -9.25894e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 4.98272e+01 1.90265e-04 DD step 156924999 load imb.: force 24.5% Step Time Lambda 156925000 3138500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93432e+03 1.20370e+04 2.01776e+01 7.89769e+01 -8.95263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40368e+04 -1.50853e+04 -1.23578e+05 3.08168e+04 -9.27611e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 2.00688e+00 2.10013e-04 DD step 156929999 load imb.: force 22.8% Step Time Lambda 156930000 3138600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22904e+03 1.22328e+04 1.62229e+01 6.29578e+01 -8.92515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.51432e+04 -1.23145e+05 3.06758e+04 -9.24691e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 2.00393e+00 1.88297e-04 DD step 156934999 load imb.: force 24.1% Step Time Lambda 156935000 3138700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20920e+03 1.17943e+04 8.86424e+00 6.86442e+01 -8.92899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37111e+04 -1.49647e+04 -1.22885e+05 3.14358e+04 -9.14490e+04 Temperature Pressure (bar) Constr. rmsd 3.07886e+02 -2.53587e+00 2.02837e-04 DD step 156939999 load imb.: force 26.2% Step Time Lambda 156940000 3138800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85129e+03 1.18096e+04 1.67210e+01 5.91357e+01 -8.96372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36214e+04 -1.50418e+04 -1.23564e+05 3.05853e+04 -9.29784e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 -6.30583e+01 1.90857e-04 DD step 156944999 load imb.: force 22.7% Step Time Lambda 156945000 3138900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13992e+03 1.19951e+04 1.41524e+01 6.12821e+01 -8.92514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46211e+04 -1.51304e+04 -1.23793e+05 3.05974e+04 -9.31951e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 -4.85244e+00 1.94894e-04 DD step 156949999 load imb.: force 23.9% Step Time Lambda 156950000 3139000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12115e+03 1.19148e+04 1.94658e+01 6.18019e+01 -8.93872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35909e+04 -1.50810e+04 -1.22942e+05 3.06080e+04 -9.23339e+04 Temperature Pressure (bar) Constr. rmsd 2.99778e+02 1.20339e+01 1.94249e-04 DD step 156954999 load imb.: force 20.0% Step Time Lambda 156955000 3139100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13406e+03 1.19612e+04 2.10200e+01 7.05118e+01 -8.96675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38775e+04 -1.51194e+04 -1.23478e+05 3.06392e+04 -9.28385e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 -5.52051e+00 1.91586e-04 DD step 156959999 load imb.: force 22.2% Step Time Lambda 156960000 3139200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11760e+03 1.18135e+04 2.16676e+01 4.85555e+01 -8.93962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32774e+04 -1.50296e+04 -1.22702e+05 3.05871e+04 -9.21148e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -4.86291e+01 2.04598e-04 DD step 156964999 load imb.: force 19.5% Step Time Lambda 156965000 3139300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13118e+03 1.22127e+04 1.80636e+01 4.43894e+01 -8.91917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46009e+04 -1.51926e+04 -1.23579e+05 3.04559e+04 -9.31230e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 -2.77838e+01 1.92365e-04 DD step 156969999 load imb.: force 26.6% Step Time Lambda 156970000 3139400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21279e+03 1.20007e+04 1.61901e+01 6.77469e+01 -8.96224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37776e+04 -1.51749e+04 -1.23278e+05 3.03395e+04 -9.29380e+04 Temperature Pressure (bar) Constr. rmsd 2.97148e+02 -7.71040e+01 1.85440e-04 DD step 156974999 load imb.: force 21.3% Step Time Lambda 156975000 3139500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02186e+03 1.16836e+04 2.61728e+01 5.97294e+01 -8.96949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41537e+04 -1.49716e+04 -1.24029e+05 3.02245e+04 -9.38044e+04 Temperature Pressure (bar) Constr. rmsd 2.96022e+02 3.38535e+01 1.93025e-04 DD step 156979999 load imb.: force 22.3% Step Time Lambda 156980000 3139600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01601e+03 1.20059e+04 1.68886e+01 6.45638e+01 -8.99543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40380e+04 -1.49972e+04 -1.23886e+05 3.04059e+04 -9.34803e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 -7.34604e+01 1.95780e-04 DD step 156984999 load imb.: force 24.3% Step Time Lambda 156985000 3139700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17964e+03 1.19913e+04 2.68067e+01 5.76203e+01 -8.94177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.50733e+04 -1.23118e+05 3.06683e+04 -9.24494e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 4.73104e+01 2.03147e-04 DD step 156989999 load imb.: force 25.3% Step Time Lambda 156990000 3139800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95304e+03 1.19809e+04 2.20640e+01 6.04828e+01 -8.85911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42272e+04 -1.51091e+04 -1.22911e+05 3.07827e+04 -9.21282e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 -4.67496e+01 2.05112e-04 DD step 156994999 load imb.: force 21.2% Step Time Lambda 156995000 3139900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94241e+03 1.19577e+04 1.76338e+01 4.05422e+01 -8.92590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35110e+04 -1.50422e+04 -1.22854e+05 3.08112e+04 -9.20428e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 -2.10104e+01 1.88894e-04 DD step 156999999 load imb.: force 23.0% Step Time Lambda 157000000 3140000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09682e+03 1.20772e+04 3.29988e+01 6.26171e+01 -8.93172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42241e+04 -1.51218e+04 -1.23393e+05 3.08658e+04 -9.25276e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 -5.00025e+01 1.92840e-04 DD step 157004999 load imb.: force 22.2% Step Time Lambda 157005000 3140100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11138e+03 1.17996e+04 1.09798e+01 6.40179e+01 -8.95474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35279e+04 -1.50300e+04 -1.23119e+05 3.05166e+04 -9.26028e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 4.34747e+00 2.09717e-04 DD step 157009999 load imb.: force 24.4% Step Time Lambda 157010000 3140200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96745e+03 1.19408e+04 2.59516e+01 4.94689e+01 -8.99136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38717e+04 -1.51571e+04 -1.23959e+05 3.09177e+04 -9.30410e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 -7.91744e+01 1.95438e-04 DD step 157014999 load imb.: force 21.7% Step Time Lambda 157015000 3140300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11819e+03 1.18309e+04 1.70005e+01 5.78218e+01 -8.95109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39327e+04 -1.49486e+04 -1.23368e+05 3.04159e+04 -9.29524e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 -1.39205e+01 1.91679e-04 DD step 157019999 load imb.: force 20.0% Step Time Lambda 157020000 3140400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06470e+03 1.16514e+04 1.70119e+01 4.85359e+01 -8.95146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37342e+04 -1.49511e+04 -1.23418e+05 3.12930e+04 -9.21251e+04 Temperature Pressure (bar) Constr. rmsd 3.06487e+02 4.82947e+00 2.05916e-04 DD step 157024999 load imb.: force 22.3% Step Time Lambda 157025000 3140500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23354e+03 1.19167e+04 2.00981e+01 6.94645e+01 -8.96592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40105e+04 -1.51549e+04 -1.23585e+05 3.08333e+04 -9.27515e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -7.34495e+01 1.92100e-04 DD step 157029999 load imb.: force 20.5% Step Time Lambda 157030000 3140600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98401e+03 1.22216e+04 2.55839e+01 6.30748e+01 -8.97338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40063e+04 -1.50600e+04 -1.23506e+05 3.05345e+04 -9.29712e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 -8.44723e-01 2.07278e-04 DD step 157034999 load imb.: force 21.7% Step Time Lambda 157035000 3140700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20752e+03 1.20982e+04 1.44918e+01 4.96992e+01 -8.90288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43712e+04 -1.50977e+04 -1.23128e+05 3.12617e+04 -9.18661e+04 Temperature Pressure (bar) Constr. rmsd 3.06180e+02 5.65223e+01 2.05750e-04 DD step 157039999 load imb.: force 20.5% Step Time Lambda 157040000 3140800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04508e+03 1.18285e+04 1.47714e+01 5.63730e+01 -8.95233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34986e+04 -1.50817e+04 -1.23159e+05 3.10678e+04 -9.20911e+04 Temperature Pressure (bar) Constr. rmsd 3.04281e+02 -8.97937e+00 1.96613e-04 DD step 157044999 load imb.: force 21.0% Step Time Lambda 157045000 3140900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91722e+03 1.18231e+04 1.42795e+01 6.09606e+01 -8.90434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35337e+04 -1.49351e+04 -1.22697e+05 3.06717e+04 -9.20249e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 -7.91754e+00 2.02865e-04 DD step 157049999 load imb.: force 23.5% Step Time Lambda 157050000 3141000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08532e+03 1.20180e+04 1.95319e+01 5.26385e+01 -8.93903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41838e+04 -1.52052e+04 -1.23604e+05 3.02783e+04 -9.33255e+04 Temperature Pressure (bar) Constr. rmsd 2.96549e+02 -3.82858e+01 1.97689e-04 DD step 157054999 load imb.: force 23.0% Step Time Lambda 157055000 3141100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23608e+03 1.18581e+04 1.41884e+01 7.57854e+01 -8.96052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35443e+04 -1.49910e+04 -1.22956e+05 3.09591e+04 -9.19972e+04 Temperature Pressure (bar) Constr. rmsd 3.03217e+02 2.68023e+01 2.07059e-04 DD step 157059999 load imb.: force 22.2% Step Time Lambda 157060000 3141200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18952e+03 1.18694e+04 1.44932e+01 6.75990e+01 -8.94245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39713e+04 -1.49468e+04 -1.23202e+05 3.13946e+04 -9.18070e+04 Temperature Pressure (bar) Constr. rmsd 3.07482e+02 -1.47015e+02 1.95187e-04 DD step 157064999 load imb.: force 26.5% Step Time Lambda 157065000 3141300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23933e+03 1.20292e+04 4.84914e+00 3.88944e+01 -8.94205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41126e+04 -1.51031e+04 -1.23324e+05 3.08165e+04 -9.25072e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 4.00138e+01 2.04576e-04 DD step 157069999 load imb.: force 26.6% Step Time Lambda 157070000 3141400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14808e+03 1.19377e+04 1.59297e+01 5.72063e+01 -8.90117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35148e+04 -1.48749e+04 -1.22243e+05 3.04159e+04 -9.18266e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 -8.19815e+00 2.01426e-04 DD step 157074999 load imb.: force 26.1% Step Time Lambda 157075000 3141500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23551e+03 1.20913e+04 1.80521e+01 7.96779e+01 -8.91267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34243e+04 -1.51835e+04 -1.22310e+05 3.08564e+04 -9.14536e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 1.37737e+01 2.02875e-04 DD step 157079999 load imb.: force 21.6% Step Time Lambda 157080000 3141600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14481e+03 1.18702e+04 1.90950e+01 5.90129e+01 -8.96822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34515e+04 -1.50222e+04 -1.23063e+05 3.04993e+04 -9.25635e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 -3.38442e+01 1.86029e-04 DD step 157084999 load imb.: force 25.4% Step Time Lambda 157085000 3141700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90571e+03 1.19158e+04 3.21504e+01 4.84189e+01 -8.93494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43591e+04 -1.50064e+04 -1.23813e+05 3.03995e+04 -9.34133e+04 Temperature Pressure (bar) Constr. rmsd 2.97736e+02 -2.30663e+01 1.99881e-04 DD step 157089999 load imb.: force 25.7% Step Time Lambda 157090000 3141800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22600e+03 1.20060e+04 2.77316e+01 7.91925e+01 -8.89655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42672e+04 -1.51227e+04 -1.23016e+05 3.04630e+04 -9.25534e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 1.97578e+01 1.84202e-04 DD step 157094999 load imb.: force 26.4% Step Time Lambda 157095000 3141900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12485e+03 1.18625e+04 1.32918e+01 5.59088e+01 -8.91638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37200e+04 -1.49619e+04 -1.22789e+05 3.07715e+04 -9.20178e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 -6.66274e+01 1.93249e-04 DD step 157099999 load imb.: force 19.8% Step Time Lambda 157100000 3142000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.22055e+04 1.14566e+01 6.06972e+01 -8.96604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50093e+04 -1.52034e+04 -1.24560e+05 3.08254e+04 -9.37344e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 5.46407e+01 1.88018e-04 DD step 157104999 load imb.: force 20.5% Step Time Lambda 157105000 3142100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19610e+03 1.19851e+04 1.77040e+01 6.27003e+01 -8.99552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37355e+04 -1.51129e+04 -1.23542e+05 3.07131e+04 -9.28290e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 -6.54009e+01 1.92896e-04 DD step 157109999 load imb.: force 22.1% Step Time Lambda 157110000 3142200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20021e+03 1.20860e+04 1.32830e+01 5.19010e+01 -8.93055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36372e+04 -1.50877e+04 -1.22679e+05 3.09960e+04 -9.16830e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 -1.18744e+02 1.97469e-04 DD step 157114999 load imb.: force 23.6% Step Time Lambda 157115000 3142300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00454e+03 1.17806e+04 1.34443e+01 7.42268e+01 -8.93179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36388e+04 -1.48499e+04 -1.22934e+05 3.04885e+04 -9.24453e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 -5.15967e+01 1.95136e-04 DD step 157119999 load imb.: force 25.0% Step Time Lambda 157120000 3142400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14558e+03 1.18685e+04 1.09684e+01 4.66858e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42527e+04 -1.51009e+04 -1.23424e+05 3.02824e+04 -9.31416e+04 Temperature Pressure (bar) Constr. rmsd 2.96589e+02 -1.00581e+02 1.97195e-04 DD step 157124999 load imb.: force 19.5% Step Time Lambda 157125000 3142500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13434e+03 1.18497e+04 2.79729e+01 6.97411e+01 -8.93573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39611e+04 -1.50429e+04 -1.23279e+05 3.04905e+04 -9.27890e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 8.25660e+00 1.92655e-04 DD step 157129999 load imb.: force 25.4% Step Time Lambda 157130000 3142600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06924e+03 1.19867e+04 2.09705e+01 8.14432e+01 -8.94750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38283e+04 -1.51444e+04 -1.23289e+05 3.12873e+04 -9.20021e+04 Temperature Pressure (bar) Constr. rmsd 3.06431e+02 6.03044e+01 1.98864e-04 DD step 157134999 load imb.: force 21.5% Step Time Lambda 157135000 3142700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27966e+03 1.17253e+04 2.43000e+01 6.51479e+01 -8.92421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30720e+04 -1.49733e+04 -1.22193e+05 3.06442e+04 -9.15488e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 -6.23726e-01 2.05839e-04 DD step 157139999 load imb.: force 23.4% Step Time Lambda 157140000 3142800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17894e+03 1.19745e+04 1.72407e+01 6.65919e+01 -8.89243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41228e+04 -1.50625e+04 -1.22872e+05 3.10153e+04 -9.18570e+04 Temperature Pressure (bar) Constr. rmsd 3.03768e+02 4.01548e+01 2.08096e-04 DD step 157144999 load imb.: force 19.9% Step Time Lambda 157145000 3142900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96977e+03 1.19481e+04 2.78029e+01 6.38389e+01 -8.96295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40872e+04 -1.50704e+04 -1.23778e+05 3.10336e+04 -9.27440e+04 Temperature Pressure (bar) Constr. rmsd 3.03946e+02 -8.85836e+01 1.93125e-04 DD step 157149999 load imb.: force 19.6% Step Time Lambda 157150000 3143000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01322e+03 1.19470e+04 3.80059e+01 7.60767e+01 -8.88156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39545e+04 -1.50516e+04 -1.22747e+05 3.01693e+04 -9.25781e+04 Temperature Pressure (bar) Constr. rmsd 2.95481e+02 -8.01676e+01 1.93407e-04 DD step 157154999 load imb.: force 24.3% Step Time Lambda 157155000 3143100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95540e+03 1.19455e+04 3.29262e+01 6.51903e+01 -8.91328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36537e+04 -1.49846e+04 -1.22772e+05 3.09263e+04 -9.18457e+04 Temperature Pressure (bar) Constr. rmsd 3.02896e+02 -2.70456e+01 1.96625e-04 DD step 157159999 load imb.: force 22.2% Step Time Lambda 157160000 3143200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02174e+03 1.17379e+04 1.28402e+01 4.33138e+01 -8.93583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35298e+04 -1.50136e+04 -1.23086e+05 3.04169e+04 -9.26691e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 5.69315e+01 2.11774e-04 DD step 157164999 load imb.: force 22.7% Step Time Lambda 157165000 3143300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14705e+03 1.17928e+04 2.35924e+01 6.10983e+01 -8.94046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38457e+04 -1.50992e+04 -1.23325e+05 3.10191e+04 -9.23057e+04 Temperature Pressure (bar) Constr. rmsd 3.03805e+02 8.08965e+01 1.88970e-04 DD step 157169999 load imb.: force 22.0% Step Time Lambda 157170000 3143400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16950e+03 1.20192e+04 2.08201e+01 5.95907e+01 -8.92533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36390e+04 -1.50728e+04 -1.22696e+05 3.10994e+04 -9.15966e+04 Temperature Pressure (bar) Constr. rmsd 3.04591e+02 1.18482e+01 1.96325e-04 DD step 157174999 load imb.: force 25.4% Step Time Lambda 157175000 3143500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03075e+03 1.22315e+04 1.10770e+01 4.73285e+01 -8.90112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46319e+04 -1.52444e+04 -1.23567e+05 3.09387e+04 -9.26281e+04 Temperature Pressure (bar) Constr. rmsd 3.03017e+02 6.53986e+01 2.07796e-04 DD step 157179999 load imb.: force 24.0% Step Time Lambda 157180000 3143600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01796e+03 1.18859e+04 1.33244e+01 5.14780e+01 -8.93307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34579e+04 -1.49183e+04 -1.22738e+05 3.04982e+04 -9.22401e+04 Temperature Pressure (bar) Constr. rmsd 2.98702e+02 7.57106e+00 1.97819e-04 DD step 157184999 load imb.: force 25.3% Step Time Lambda 157185000 3143700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97081e+03 1.19907e+04 1.23019e+01 7.13229e+01 -8.94604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41546e+04 -1.50094e+04 -1.23579e+05 3.03562e+04 -9.32231e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 2.45080e+01 1.91870e-04 DD step 157189999 load imb.: force 22.9% Step Time Lambda 157190000 3143800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02276e+03 1.20645e+04 8.76301e+00 6.72055e+01 -8.89766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39688e+04 -1.50188e+04 -1.22801e+05 3.08378e+04 -9.19633e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 4.76581e+01 1.97226e-04 DD step 157194999 load imb.: force 26.6% Step Time Lambda 157195000 3143900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01196e+03 1.19602e+04 7.41060e+00 7.71634e+01 -8.90985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.50263e+04 -1.23108e+05 3.03822e+04 -9.27255e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 7.17159e+01 1.93278e-04 DD step 157199999 load imb.: force 19.0% Step Time Lambda 157200000 3144000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97937e+03 1.18068e+04 1.64381e+01 6.13962e+01 -8.93371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35938e+04 -1.49575e+04 -1.23024e+05 3.03898e+04 -9.26345e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 1.76674e+01 1.96044e-04 DD step 157204999 load imb.: force 23.9% Step Time Lambda 157205000 3144100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13449e+03 1.19137e+04 2.28510e+01 7.30417e+01 -8.87794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40289e+04 -1.49835e+04 -1.22648e+05 3.07052e+04 -9.19426e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 3.81319e+01 2.00045e-04 DD step 157209999 load imb.: force 21.9% Step Time Lambda 157210000 3144200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20596e+03 1.19625e+04 2.86060e+01 5.14543e+01 -8.87859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41674e+04 -1.50780e+04 -1.22783e+05 3.07434e+04 -9.20393e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 -4.24396e+01 2.10674e-04 DD step 157214999 load imb.: force 22.9% Step Time Lambda 157215000 3144300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10963e+03 1.19989e+04 1.67072e+01 5.12885e+01 -8.89595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43629e+04 -1.51318e+04 -1.23278e+05 3.08645e+04 -9.24131e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 3.28457e+01 1.99044e-04 DD step 157219999 load imb.: force 23.7% Step Time Lambda 157220000 3144400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21804e+03 1.19134e+04 1.78363e+01 7.44843e+01 -8.95291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39552e+04 -1.50113e+04 -1.23272e+05 3.05582e+04 -9.27137e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -3.38579e+01 1.99698e-04 DD step 157224999 load imb.: force 20.7% Step Time Lambda 157225000 3144500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12055e+03 1.18122e+04 1.48861e+01 5.84738e+01 -8.86666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41442e+04 -1.50259e+04 -1.22831e+05 3.05938e+04 -9.22369e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 9.38669e+01 2.00318e-04 DD step 157229999 load imb.: force 26.4% Step Time Lambda 157230000 3144600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02879e+03 1.20323e+04 1.99267e+01 6.32767e+01 -8.97812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37454e+04 -1.49700e+04 -1.23352e+05 3.08875e+04 -9.24648e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 1.86085e+01 2.06609e-04 DD step 157234999 load imb.: force 25.4% Step Time Lambda 157235000 3144700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08213e+03 1.19182e+04 3.02775e+01 4.68474e+01 -8.88336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38864e+04 -1.50155e+04 -1.22658e+05 3.11679e+04 -9.14901e+04 Temperature Pressure (bar) Constr. rmsd 3.05262e+02 2.56476e-01 2.13704e-04 DD step 157239999 load imb.: force 20.5% Step Time Lambda 157240000 3144800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02951e+03 1.17304e+04 2.23038e+01 5.47990e+01 -8.92491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28779e+04 -1.49531e+04 -1.22243e+05 2.99865e+04 -9.22565e+04 Temperature Pressure (bar) Constr. rmsd 2.93691e+02 -6.70178e+01 1.82381e-04 DD step 157244999 load imb.: force 20.8% Step Time Lambda 157245000 3144900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09449e+03 1.19974e+04 1.46809e+01 8.98347e+01 -8.90003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36699e+04 -1.50409e+04 -1.22515e+05 3.11216e+04 -9.13931e+04 Temperature Pressure (bar) Constr. rmsd 3.04808e+02 7.38796e+01 1.90310e-04 DD step 157249999 load imb.: force 28.3% Step Time Lambda 157250000 3145000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99729e+03 1.21078e+04 1.87917e+01 6.51861e+01 -8.91502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43622e+04 -1.51453e+04 -1.23469e+05 3.05851e+04 -9.28836e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 5.52010e+01 1.95558e-04 DD step 157254999 load imb.: force 21.0% Step Time Lambda 157255000 3145100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85022e+03 1.19403e+04 1.29409e+01 4.55793e+01 -8.90462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41783e+04 -1.49539e+04 -1.23329e+05 3.03911e+04 -9.29383e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 -4.85926e+01 1.95687e-04 DD step 157259999 load imb.: force 26.2% Step Time Lambda 157260000 3145200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95805e+03 1.19185e+04 1.40927e+01 5.22037e+01 -8.94198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37538e+04 -1.50178e+04 -1.23248e+05 3.07249e+04 -9.25236e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 -3.52102e+01 1.99809e-04 DD step 157264999 load imb.: force 22.3% Step Time Lambda 157265000 3145300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97795e+03 1.17044e+04 2.56040e+01 5.78431e+01 -8.93039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33391e+04 -1.48598e+04 -1.22737e+05 3.06789e+04 -9.20581e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 1.97930e+01 1.88994e-04 DD step 157269999 load imb.: force 27.3% Step Time Lambda 157270000 3145400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01917e+03 1.18981e+04 1.23919e+01 6.34331e+01 -8.98007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38776e+04 -1.50940e+04 -1.23779e+05 3.02723e+04 -9.35069e+04 Temperature Pressure (bar) Constr. rmsd 2.96490e+02 1.54476e+00 1.85780e-04 DD step 157274999 load imb.: force 20.7% Step Time Lambda 157275000 3145500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97132e+03 1.18125e+04 1.63575e+01 5.39219e+01 -8.89899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42356e+04 -1.50192e+04 -1.23391e+05 3.05689e+04 -9.28216e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 -2.90966e+01 2.02088e-04 DD step 157279999 load imb.: force 21.0% Step Time Lambda 157280000 3145600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06153e+03 1.20251e+04 1.82297e+01 4.12287e+01 -8.94796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40611e+04 -1.51559e+04 -1.23550e+05 3.07771e+04 -9.27734e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 5.07937e+01 1.94334e-04 DD step 157284999 load imb.: force 23.3% Step Time Lambda 157285000 3145700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10096e+03 1.21361e+04 2.97888e+01 6.15144e+01 -8.94633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41761e+04 -1.52470e+04 -1.23558e+05 3.09214e+04 -9.26367e+04 Temperature Pressure (bar) Constr. rmsd 3.02847e+02 -4.88178e+01 2.01985e-04 DD step 157289999 load imb.: force 23.4% Step Time Lambda 157290000 3145800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07789e+03 1.17971e+04 1.14678e+01 4.99932e+01 -8.94004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33436e+04 -1.49200e+04 -1.22728e+05 3.07583e+04 -9.19693e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -4.69727e+01 2.01250e-04 DD step 157294999 load imb.: force 22.3% Step Time Lambda 157295000 3145900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93103e+03 1.19843e+04 1.37830e+01 4.03510e+01 -8.91784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43200e+04 -1.49680e+04 -1.23497e+05 3.08305e+04 -9.26665e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 2.19081e+01 1.95302e-04 DD step 157299999 load imb.: force 29.2% Step Time Lambda 157300000 3146000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21990e+03 1.19749e+04 1.99889e+01 4.82050e+01 -8.99097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41087e+04 -1.50413e+04 -1.23797e+05 3.06180e+04 -9.31787e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 -4.20880e+01 1.96415e-04 Writing checkpoint, step 157302465 at Tue Apr 7 02:19:14 2015 DD step 157304999 load imb.: force 22.2% Step Time Lambda 157305000 3146100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97284e+03 1.18838e+04 1.51199e+01 3.20353e+01 -8.96044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43339e+04 -1.51086e+04 -1.24143e+05 3.03852e+04 -9.37580e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 1.92874e+01 2.00892e-04 DD step 157309999 load imb.: force 24.0% Step Time Lambda 157310000 3146200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99235e+03 1.15527e+04 2.23366e+01 5.01431e+01 -8.93562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38916e+04 -1.48986e+04 -1.23529e+05 3.02965e+04 -9.32324e+04 Temperature Pressure (bar) Constr. rmsd 2.96727e+02 6.96016e+01 1.92613e-04 DD step 157314999 load imb.: force 19.9% Step Time Lambda 157315000 3146300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31161e+03 1.17608e+04 1.35587e+01 4.76620e+01 -8.88723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39111e+04 -1.50059e+04 -1.22656e+05 3.06395e+04 -9.20161e+04 Temperature Pressure (bar) Constr. rmsd 3.00087e+02 -1.75115e+01 1.87645e-04 DD step 157319999 load imb.: force 26.0% Step Time Lambda 157320000 3146400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90870e+03 1.16813e+04 1.44045e+01 6.62145e+01 -8.91917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38396e+04 -1.48893e+04 -1.23250e+05 3.06118e+04 -9.26381e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 9.04486e+00 1.97862e-04 DD step 157324999 load imb.: force 22.7% Step Time Lambda 157325000 3146500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01065e+03 1.18999e+04 2.20942e+01 7.03566e+01 -8.96334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39653e+04 -1.49475e+04 -1.23543e+05 3.05467e+04 -9.29966e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 -3.98681e+01 2.08688e-04 DD step 157329999 load imb.: force 22.2% Step Time Lambda 157330000 3146600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30770e+03 1.17772e+04 1.84220e+01 4.59622e+01 -8.95435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37666e+04 -1.49802e+04 -1.23141e+05 3.09261e+04 -9.22149e+04 Temperature Pressure (bar) Constr. rmsd 3.02894e+02 2.85458e+01 2.00871e-04 DD step 157334999 load imb.: force 24.4% Step Time Lambda 157335000 3146700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01004e+03 1.19521e+04 1.31487e+01 5.24797e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37142e+04 -1.49878e+04 -1.23016e+05 3.08123e+04 -9.22037e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 3.55778e+01 2.14833e-04 DD step 157339999 load imb.: force 22.6% Step Time Lambda 157340000 3146800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17600e+03 1.21132e+04 2.38830e+01 6.53988e+01 -8.91671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40352e+04 -1.52980e+04 -1.23122e+05 3.03644e+04 -9.27575e+04 Temperature Pressure (bar) Constr. rmsd 2.97392e+02 -2.07246e+01 1.98070e-04 DD step 157344999 load imb.: force 23.8% Step Time Lambda 157345000 3146900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94115e+03 1.20252e+04 1.77194e+01 5.73043e+01 -8.92707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44315e+04 -1.50919e+04 -1.23753e+05 3.04253e+04 -9.33275e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 7.63087e+01 2.01108e-04 DD step 157349999 load imb.: force 22.7% Step Time Lambda 157350000 3147000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02897e+03 1.18974e+04 1.55710e+01 5.47966e+01 -8.87876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36440e+04 -1.49992e+04 -1.22434e+05 3.09011e+04 -9.15331e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 -6.01347e+01 1.83159e-04 DD step 157354999 load imb.: force 23.7% Step Time Lambda 157355000 3147100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04514e+03 1.21848e+04 1.44830e+01 6.66001e+01 -8.93983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45742e+04 -1.50675e+04 -1.23729e+05 3.09412e+04 -9.27878e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 -7.41187e+01 1.96306e-04 DD step 157359999 load imb.: force 20.4% Step Time Lambda 157360000 3147200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97339e+03 1.21296e+04 2.12893e+01 6.16555e+01 -8.92311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37232e+04 -1.50533e+04 -1.22822e+05 3.03361e+04 -9.24856e+04 Temperature Pressure (bar) Constr. rmsd 2.97115e+02 -2.46554e+01 1.85402e-04 DD step 157364999 load imb.: force 23.8% Step Time Lambda 157365000 3147300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29292e+03 1.20370e+04 1.49432e+01 7.36518e+01 -8.88525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44030e+04 -1.51326e+04 -1.22970e+05 3.08012e+04 -9.21683e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 6.63221e+01 2.04180e-04 DD step 157369999 load imb.: force 22.2% Step Time Lambda 157370000 3147400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00549e+03 1.18947e+04 1.31819e+01 6.74545e+01 -8.95429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38370e+04 -1.50707e+04 -1.23470e+05 3.07253e+04 -9.27445e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -6.84129e+01 2.01371e-04 DD step 157374999 load imb.: force 22.4% Step Time Lambda 157375000 3147500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98432e+03 1.19568e+04 1.85614e+01 4.91776e+01 -8.93137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40612e+04 -1.49575e+04 -1.23324e+05 3.07852e+04 -9.25384e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 -2.83500e+00 2.02358e-04 DD step 157379999 load imb.: force 22.2% Step Time Lambda 157380000 3147600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89047e+03 1.20008e+04 3.11995e+01 7.92618e+01 -8.97645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41281e+04 -1.51687e+04 -1.24060e+05 3.09740e+04 -9.30857e+04 Temperature Pressure (bar) Constr. rmsd 3.03363e+02 -7.98327e+01 2.09412e-04 DD step 157384999 load imb.: force 22.8% Step Time Lambda 157385000 3147700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12916e+03 1.19269e+04 1.18069e+01 6.87430e+01 -8.96793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38070e+04 -1.50613e+04 -1.23411e+05 3.08354e+04 -9.25754e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 8.05375e+00 1.96858e-04 DD step 157389999 load imb.: force 24.1% Step Time Lambda 157390000 3147800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09625e+03 1.20267e+04 2.65356e+01 6.96565e+01 -8.93265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38305e+04 -1.51211e+04 -1.23059e+05 3.06964e+04 -9.23625e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -2.98959e+01 1.96604e-04 DD step 157394999 load imb.: force 19.9% Step Time Lambda 157395000 3147900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05826e+03 1.17471e+04 1.70625e+01 4.77375e+01 -8.94605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41252e+04 -1.49566e+04 -1.23672e+05 3.06286e+04 -9.30436e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 5.37906e+01 1.96004e-04 DD step 157399999 load imb.: force 22.4% Step Time Lambda 157400000 3148000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21189e+03 1.17655e+04 2.16612e+01 3.48476e+01 -8.91497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35702e+04 -1.50256e+04 -1.22712e+05 3.08220e+04 -9.18896e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 9.66646e+01 1.95998e-04 DD step 157404999 load imb.: force 22.8% Step Time Lambda 157405000 3148100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08331e+03 1.19806e+04 1.76742e+01 5.69873e+01 -8.92000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37970e+04 -1.51970e+04 -1.23055e+05 3.07361e+04 -9.23194e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 -5.24574e+01 1.92076e-04 DD step 157409999 load imb.: force 26.0% Step Time Lambda 157410000 3148200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11653e+03 1.18478e+04 2.14424e+01 8.74894e+01 -8.94257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40790e+04 -1.50553e+04 -1.23487e+05 3.04747e+04 -9.30120e+04 Temperature Pressure (bar) Constr. rmsd 2.98472e+02 -1.46120e+01 1.92156e-04 DD step 157414999 load imb.: force 21.2% Step Time Lambda 157415000 3148300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17916e+03 1.20770e+04 2.13983e+01 6.85922e+01 -8.95878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44492e+04 -1.52330e+04 -1.23924e+05 3.06505e+04 -9.32735e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 6.93780e+01 1.96220e-04 DD step 157419999 load imb.: force 23.2% Step Time Lambda 157420000 3148400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13466e+03 1.20554e+04 2.50475e+01 8.05781e+01 -8.95507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34691e+04 -1.50767e+04 -1.22801e+05 3.01812e+04 -9.26196e+04 Temperature Pressure (bar) Constr. rmsd 2.95598e+02 -1.24210e+02 2.00426e-04 DD step 157424999 load imb.: force 20.6% Step Time Lambda 157425000 3148500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91264e+03 1.18070e+04 1.91800e+01 7.32304e+01 -8.88594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45984e+04 -1.50553e+04 -1.23701e+05 3.08647e+04 -9.28364e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 5.16680e+01 2.02573e-04 DD step 157429999 load imb.: force 24.8% Step Time Lambda 157430000 3148600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20391e+03 1.19454e+04 2.36205e+01 7.78931e+01 -8.97687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43623e+04 -1.51913e+04 -1.24071e+05 3.07594e+04 -9.33121e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 -4.12030e+01 1.88081e-04 DD step 157434999 load imb.: force 21.0% Step Time Lambda 157435000 3148700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93863e+03 1.19189e+04 2.25296e+01 6.96830e+01 -8.95433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35144e+04 -1.49715e+04 -1.23079e+05 3.06347e+04 -9.24448e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 4.38384e+01 1.87672e-04 DD step 157439999 load imb.: force 26.6% Step Time Lambda 157440000 3148800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08963e+03 1.19077e+04 2.30215e+01 6.94146e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38130e+04 -1.49684e+04 -1.23002e+05 3.06461e+04 -9.23559e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 -4.21984e+01 1.89678e-04 DD step 157444999 load imb.: force 22.8% Step Time Lambda 157445000 3148900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90545e+03 1.19089e+04 1.81618e+01 9.86609e+01 -8.96631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44141e+04 -1.49762e+04 -1.24122e+05 3.07875e+04 -9.33348e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 3.79972e+01 1.91006e-04 DD step 157449999 load imb.: force 21.3% Step Time Lambda 157450000 3149000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00241e+03 1.21063e+04 1.37694e+01 5.41537e+01 -8.89988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41352e+04 -1.52302e+04 -1.23188e+05 3.05952e+04 -9.25923e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 1.05629e+01 1.95003e-04 DD step 157454999 load imb.: force 21.6% Step Time Lambda 157455000 3149100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02225e+03 1.17308e+04 1.91543e+01 5.43309e+01 -8.93230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36723e+04 -1.48960e+04 -1.23065e+05 3.02341e+04 -9.28307e+04 Temperature Pressure (bar) Constr. rmsd 2.96116e+02 2.37259e+00 1.93407e-04 DD step 157459999 load imb.: force 21.0% Step Time Lambda 157460000 3149200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93492e+03 1.21694e+04 8.39660e+00 6.48483e+01 -8.89734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.51782e+04 -1.23314e+05 3.05126e+04 -9.28010e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 1.39106e+01 2.09848e-04 DD step 157464999 load imb.: force 21.1% Step Time Lambda 157465000 3149300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20352e+03 1.17660e+04 6.46143e+00 7.88861e+01 -8.94461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37416e+04 -1.51128e+04 -1.23246e+05 3.08291e+04 -9.24165e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 -5.08863e+01 1.92652e-04 DD step 157469999 load imb.: force 21.9% Step Time Lambda 157470000 3149400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13120e+03 1.18653e+04 2.27265e+01 5.72883e+01 -8.99607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38298e+04 -1.50339e+04 -1.23748e+05 3.05585e+04 -9.31894e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 -5.64000e+01 1.90298e-04 DD step 157474999 load imb.: force 21.5% Step Time Lambda 157475000 3149500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09036e+03 1.22243e+04 2.46106e+01 4.95280e+01 -8.90401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43526e+04 -1.52880e+04 -1.23292e+05 3.06687e+04 -9.26231e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 -4.18650e+01 1.99736e-04 DD step 157479999 load imb.: force 27.0% Step Time Lambda 157480000 3149600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83002e+03 1.18248e+04 1.22108e+01 4.84277e+01 -8.96181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40018e+04 -1.49397e+04 -1.23844e+05 3.08836e+04 -9.29605e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 -3.69077e+01 1.99823e-04 DD step 157484999 load imb.: force 23.9% Step Time Lambda 157485000 3149700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05955e+03 1.20293e+04 1.02196e+01 6.52548e+01 -8.93285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36443e+04 -1.49180e+04 -1.22726e+05 3.06830e+04 -9.20435e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -2.49502e+00 2.09107e-04 DD step 157489999 load imb.: force 24.6% Step Time Lambda 157490000 3149800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19978e+03 1.20373e+04 2.95648e+01 6.22035e+01 -8.95124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37833e+04 -1.48805e+04 -1.22847e+05 3.06691e+04 -9.21782e+04 Temperature Pressure (bar) Constr. rmsd 3.00377e+02 -6.13945e+01 2.00906e-04 DD step 157494999 load imb.: force 26.6% Step Time Lambda 157495000 3149900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96599e+03 1.20182e+04 1.73186e+01 6.31112e+01 -8.87957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.51248e+04 -1.22896e+05 3.07799e+04 -9.21157e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 4.30628e+01 1.99620e-04 DD step 157499999 load imb.: force 22.3% Step Time Lambda 157500000 3150000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11490e+03 1.18634e+04 9.72703e+00 5.55190e+01 -8.94737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38945e+04 -1.49662e+04 -1.23291e+05 3.05371e+04 -9.27537e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 5.93215e+01 1.93682e-04 DD step 157504999 load imb.: force 21.7% Step Time Lambda 157505000 3150100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94247e+03 1.21077e+04 2.81449e+01 5.76945e+01 -8.90887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44820e+04 -1.50939e+04 -1.23529e+05 3.04596e+04 -9.30690e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 3.20501e+01 2.04946e-04 DD step 157509999 load imb.: force 23.8% Step Time Lambda 157510000 3150200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85972e+03 1.19567e+04 2.74252e+01 6.95862e+01 -8.87281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40008e+04 -1.49835e+04 -1.22799e+05 3.03547e+04 -9.24443e+04 Temperature Pressure (bar) Constr. rmsd 2.97297e+02 -4.93465e+01 1.97607e-04 DD step 157514999 load imb.: force 19.3% Step Time Lambda 157515000 3150300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08024e+03 1.16358e+04 1.92412e+01 6.10263e+01 -8.92653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40838e+04 -1.50163e+04 -1.23569e+05 3.06837e+04 -9.28855e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 5.97504e+01 2.06936e-04 DD step 157519999 load imb.: force 27.2% Step Time Lambda 157520000 3150400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95227e+03 1.19265e+04 2.41342e+01 6.62559e+01 -8.89891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36439e+04 -1.50603e+04 -1.22724e+05 3.03022e+04 -9.24218e+04 Temperature Pressure (bar) Constr. rmsd 2.96784e+02 -4.39296e+01 1.82129e-04 DD step 157524999 load imb.: force 23.1% Step Time Lambda 157525000 3150500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05402e+03 1.16757e+04 2.47793e+01 5.46166e+01 -8.90044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37648e+04 -1.49671e+04 -1.22927e+05 3.13622e+04 -9.15650e+04 Temperature Pressure (bar) Constr. rmsd 3.07165e+02 -3.59687e+00 1.89075e-04 DD step 157529999 load imb.: force 25.5% Step Time Lambda 157530000 3150600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92152e+03 1.19159e+04 2.34386e+01 5.14811e+01 -8.93872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39304e+04 -1.50366e+04 -1.23442e+05 3.12405e+04 -9.22014e+04 Temperature Pressure (bar) Constr. rmsd 3.05973e+02 -7.64286e+01 1.90878e-04 DD step 157534999 load imb.: force 26.6% Step Time Lambda 157535000 3150700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26346e+03 1.21555e+04 3.32335e+01 3.89061e+01 -8.91050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47326e+04 -1.51407e+04 -1.23487e+05 3.06722e+04 -9.28150e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 1.26957e+02 1.97889e-04 DD step 157539999 load imb.: force 26.1% Step Time Lambda 157540000 3150800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03405e+03 1.18743e+04 1.99399e+01 6.44380e+01 -8.90184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39097e+04 -1.48535e+04 -1.22789e+05 3.03124e+04 -9.24765e+04 Temperature Pressure (bar) Constr. rmsd 2.96883e+02 -6.60652e+01 1.93529e-04 DD step 157544999 load imb.: force 25.3% Step Time Lambda 157545000 3150900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19669e+03 1.19733e+04 2.05731e+01 5.84447e+01 -9.04165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40011e+04 -1.51769e+04 -1.24345e+05 3.03839e+04 -9.39614e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 -9.75576e+01 2.04209e-04 DD step 157549999 load imb.: force 22.6% Step Time Lambda 157550000 3151000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85518e+03 1.18115e+04 2.75299e+01 8.00957e+01 -8.92501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39288e+04 -1.50210e+04 -1.23426e+05 3.03675e+04 -9.30581e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 -3.28775e+01 1.82329e-04 DD step 157554999 load imb.: force 21.9% Step Time Lambda 157555000 3151100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00264e+03 1.16955e+04 4.14430e+01 7.62915e+01 -8.89242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30370e+04 -1.48757e+04 -1.22021e+05 3.01865e+04 -9.18346e+04 Temperature Pressure (bar) Constr. rmsd 2.95649e+02 -9.58292e+01 1.95000e-04 DD step 157559999 load imb.: force 29.6% Step Time Lambda 157560000 3151200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21559e+03 1.18742e+04 1.98200e+01 6.27388e+01 -8.89521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40965e+04 -1.50106e+04 -1.22887e+05 3.03730e+04 -9.25139e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 5.16782e+01 1.90110e-04 DD step 157564999 load imb.: force 23.2% Step Time Lambda 157565000 3151300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07691e+03 1.19359e+04 1.24970e+01 4.86104e+01 -8.90946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34733e+04 -1.49760e+04 -1.22470e+05 3.10084e+04 -9.14616e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 9.02769e+01 1.98880e-04 DD step 157569999 load imb.: force 25.5% Step Time Lambda 157570000 3151400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03370e+03 1.17817e+04 1.55377e+01 6.47120e+01 -8.92926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36660e+04 -1.47815e+04 -1.22845e+05 3.09969e+04 -9.18477e+04 Temperature Pressure (bar) Constr. rmsd 3.03587e+02 3.70675e+01 2.11352e-04 DD step 157574999 load imb.: force 21.4% Step Time Lambda 157575000 3151500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15793e+03 1.20011e+04 2.42061e+01 4.33657e+01 -8.84982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41384e+04 -1.51036e+04 -1.22514e+05 3.07000e+04 -9.18135e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 5.93093e+00 2.05500e-04 DD step 157579999 load imb.: force 25.4% Step Time Lambda 157580000 3151600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90467e+03 1.18167e+04 1.25584e+01 5.16409e+01 -8.95850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32302e+04 -1.50016e+04 -1.23031e+05 3.04625e+04 -9.25688e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 -3.71293e+01 2.07032e-04 DD step 157584999 load imb.: force 21.7% Step Time Lambda 157585000 3151700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92039e+03 1.17681e+04 3.25224e+01 6.33045e+01 -8.91108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40719e+04 -1.49198e+04 -1.23318e+05 3.07770e+04 -9.25412e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 4.32561e+01 1.89512e-04 DD step 157589999 load imb.: force 25.1% Step Time Lambda 157590000 3151800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89750e+03 1.19034e+04 2.79730e+01 6.36706e+01 -8.99844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46617e+04 -1.50523e+04 -1.24806e+05 3.10620e+04 -9.37439e+04 Temperature Pressure (bar) Constr. rmsd 3.04224e+02 3.54282e+01 2.00578e-04 DD step 157594999 load imb.: force 21.3% Step Time Lambda 157595000 3151900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93083e+03 1.21431e+04 1.93848e+01 4.51954e+01 -8.89490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37446e+04 -1.50701e+04 -1.22625e+05 3.11335e+04 -9.14918e+04 Temperature Pressure (bar) Constr. rmsd 3.04924e+02 -4.38699e+01 2.06691e-04 DD step 157599999 load imb.: force 23.6% Step Time Lambda 157600000 3152000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89453e+03 1.17140e+04 2.14404e+01 4.82640e+01 -8.92130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36865e+04 -1.48374e+04 -1.23059e+05 3.09099e+04 -9.21487e+04 Temperature Pressure (bar) Constr. rmsd 3.02735e+02 3.38785e+00 1.95153e-04 DD step 157604999 load imb.: force 18.8% Step Time Lambda 157605000 3152100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17749e+03 1.20533e+04 1.07998e+01 7.04454e+01 -8.95953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37551e+04 -1.51385e+04 -1.23177e+05 3.09719e+04 -9.22050e+04 Temperature Pressure (bar) Constr. rmsd 3.03342e+02 3.35957e+01 2.00395e-04 DD step 157609999 load imb.: force 23.3% Step Time Lambda 157610000 3152200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04679e+03 1.17458e+04 1.52770e+01 4.58637e+01 -8.94158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34845e+04 -1.48766e+04 -1.22923e+05 3.04512e+04 -9.24719e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 5.04634e+01 1.98020e-04 DD step 157614999 load imb.: force 24.3% Step Time Lambda 157615000 3152300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97357e+03 1.17079e+04 2.41852e+01 4.36782e+01 -8.94848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38001e+04 -1.50138e+04 -1.23549e+05 3.08658e+04 -9.26835e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 3.04741e+01 2.11498e-04 DD step 157619999 load imb.: force 24.3% Step Time Lambda 157620000 3152400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09647e+03 1.18017e+04 1.73884e+01 5.44781e+01 -8.91790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37767e+04 -1.50073e+04 -1.22993e+05 3.06258e+04 -9.23670e+04 Temperature Pressure (bar) Constr. rmsd 2.99953e+02 2.51995e+01 1.92319e-04 DD step 157624999 load imb.: force 24.9% Step Time Lambda 157625000 3152500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98082e+03 1.20620e+04 1.55252e+01 4.71480e+01 -8.90106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40121e+04 -1.50039e+04 -1.22921e+05 3.07482e+04 -9.21729e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 3.26205e+01 1.96098e-04 DD step 157629999 load imb.: force 23.8% Step Time Lambda 157630000 3152600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14543e+03 1.20323e+04 1.01023e+01 5.15866e+01 -8.92913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40021e+04 -1.51156e+04 -1.23170e+05 3.03948e+04 -9.27748e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 -1.02260e+02 1.89502e-04 DD step 157634999 load imb.: force 22.6% Step Time Lambda 157635000 3152700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10628e+03 1.17327e+04 2.09104e+01 5.38368e+01 -8.91422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34990e+04 -1.50294e+04 -1.22757e+05 3.06814e+04 -9.20755e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 9.48431e+01 1.88427e-04 DD step 157639999 load imb.: force 25.7% Step Time Lambda 157640000 3152800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03448e+03 1.17910e+04 2.33804e+01 6.97668e+01 -8.94025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40623e+04 -1.49463e+04 -1.23493e+05 3.05530e+04 -9.29395e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 1.89333e+01 1.94595e-04 DD step 157644999 load imb.: force 24.8% Step Time Lambda 157645000 3152900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13152e+03 1.18935e+04 1.56820e+01 5.71325e+01 -8.88958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43973e+04 -1.50665e+04 -1.23262e+05 3.01537e+04 -9.31081e+04 Temperature Pressure (bar) Constr. rmsd 2.95329e+02 -4.43927e+01 1.94346e-04 DD step 157649999 load imb.: force 22.1% Step Time Lambda 157650000 3153000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98561e+03 1.19895e+04 1.38999e+01 7.32671e+01 -8.93969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42231e+04 -1.50695e+04 -1.23627e+05 3.07458e+04 -9.28814e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 2.19822e+01 2.00390e-04 DD step 157654999 load imb.: force 26.7% Step Time Lambda 157655000 3153100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03484e+03 1.19558e+04 1.56738e+01 6.74990e+01 -8.97772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39750e+04 -1.51201e+04 -1.23799e+05 3.09732e+04 -9.28254e+04 Temperature Pressure (bar) Constr. rmsd 3.03355e+02 5.02354e+01 1.94588e-04 DD step 157659999 load imb.: force 25.2% Step Time Lambda 157660000 3153200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20230e+03 1.18391e+04 4.31339e+01 5.92778e+01 -8.96084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33171e+04 -1.50350e+04 -1.22817e+05 3.11625e+04 -9.16543e+04 Temperature Pressure (bar) Constr. rmsd 3.05209e+02 -3.70764e+01 1.93565e-04 DD step 157664999 load imb.: force 32.2% Step Time Lambda 157665000 3153300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88467e+03 1.16620e+04 1.02685e+01 6.04895e+01 -8.94157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34131e+04 -1.46716e+04 -1.22883e+05 3.04341e+04 -9.24488e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 -9.60994e+01 2.02848e-04 DD step 157669999 load imb.: force 26.7% Step Time Lambda 157670000 3153400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17632e+03 1.17190e+04 1.52298e+01 7.67086e+01 -8.92404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39603e+04 -1.48965e+04 -1.23110e+05 3.06050e+04 -9.25050e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 3.79285e+01 2.02423e-04 DD step 157674999 load imb.: force 21.8% Step Time Lambda 157675000 3153500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07302e+03 1.17805e+04 1.99996e+01 4.41926e+01 -8.88290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35425e+04 -1.49356e+04 -1.22389e+05 3.06465e+04 -9.17429e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 8.83125e+01 1.99246e-04 DD step 157679999 load imb.: force 25.5% Step Time Lambda 157680000 3153600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10788e+03 1.17639e+04 2.92527e+01 9.31327e+01 -8.91472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36528e+04 -1.49702e+04 -1.22776e+05 3.13076e+04 -9.14683e+04 Temperature Pressure (bar) Constr. rmsd 3.06630e+02 -1.30356e+02 1.97761e-04 DD step 157684999 load imb.: force 21.8% Step Time Lambda 157685000 3153700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92973e+03 1.18173e+04 1.89457e+01 6.14307e+01 -8.93826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38608e+04 -1.50209e+04 -1.23437e+05 3.08353e+04 -9.26016e+04 Temperature Pressure (bar) Constr. rmsd 3.02004e+02 3.52359e+01 1.89714e-04 DD step 157689999 load imb.: force 19.2% Step Time Lambda 157690000 3153800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91097e+03 1.17349e+04 2.22537e+01 7.25851e+01 -8.91144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37639e+04 -1.49409e+04 -1.23078e+05 3.03086e+04 -9.27699e+04 Temperature Pressure (bar) Constr. rmsd 2.96845e+02 6.09542e+01 1.91017e-04 DD step 157694999 load imb.: force 24.8% Step Time Lambda 157695000 3153900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13136e+03 1.17808e+04 1.46287e+01 6.13395e+01 -8.87654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35325e+04 -1.48823e+04 -1.22192e+05 3.06248e+04 -9.15673e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 3.09827e+01 1.97465e-04 DD step 157699999 load imb.: force 22.0% Step Time Lambda 157700000 3154000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10909e+03 1.18747e+04 2.15854e+01 3.92521e+01 -8.97312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39301e+04 -1.50361e+04 -1.23653e+05 3.03929e+04 -9.32599e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 -5.53687e+01 1.85039e-04 DD step 157704999 load imb.: force 25.9% Step Time Lambda 157705000 3154100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14685e+03 1.19584e+04 9.10124e+00 4.65940e+01 -8.97132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36776e+04 -1.49474e+04 -1.23177e+05 3.07874e+04 -9.23899e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 6.24862e+01 2.06031e-04 DD step 157709999 load imb.: force 22.2% Step Time Lambda 157710000 3154200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09966e+03 1.19197e+04 1.31329e+01 6.20309e+01 -8.99425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35645e+04 -1.50536e+04 -1.23466e+05 3.09186e+04 -9.25474e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 -4.04598e+01 1.99913e-04 DD step 157714999 load imb.: force 21.8% Step Time Lambda 157715000 3154300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19260e+03 1.18130e+04 1.52416e+01 6.61338e+01 -8.93990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38229e+04 -1.49953e+04 -1.23130e+05 3.04960e+04 -9.26343e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 -4.54780e+00 1.93972e-04 DD step 157719999 load imb.: force 21.8% Step Time Lambda 157720000 3154400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03280e+03 1.21216e+04 1.66573e+01 7.47518e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38686e+04 -1.53156e+04 -1.23026e+05 3.10949e+04 -9.19314e+04 Temperature Pressure (bar) Constr. rmsd 3.04547e+02 2.64825e+01 2.02996e-04 DD step 157724999 load imb.: force 22.8% Step Time Lambda 157725000 3154500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23753e+03 1.18279e+04 1.88804e+01 4.32356e+01 -8.96383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.51651e+04 -1.23932e+05 3.09960e+04 -9.29360e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 -4.86376e+01 2.07762e-04 DD step 157729999 load imb.: force 22.7% Step Time Lambda 157730000 3154600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30664e+03 1.20679e+04 1.48424e+01 5.55819e+01 -8.96466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42844e+04 -1.51721e+04 -1.23658e+05 3.08566e+04 -9.28015e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 -5.09509e+01 1.96030e-04 DD step 157734999 load imb.: force 21.3% Step Time Lambda 157735000 3154700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30070e+03 1.18824e+04 1.54855e+01 5.23499e+01 -8.90301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35510e+04 -1.50573e+04 -1.22388e+05 3.04243e+04 -9.19632e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 -3.01360e+01 1.98155e-04 DD step 157739999 load imb.: force 24.1% Step Time Lambda 157740000 3154800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19877e+03 1.19718e+04 2.34382e+01 6.79187e+01 -8.87842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49010e+04 -1.51257e+04 -1.23549e+05 3.05824e+04 -9.29665e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 9.17903e+01 1.93319e-04 DD step 157744999 load imb.: force 21.7% Step Time Lambda 157745000 3154900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05300e+03 1.19593e+04 1.40958e+01 6.26969e+01 -8.90765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39581e+04 -1.50470e+04 -1.22993e+05 3.05621e+04 -9.24305e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 1.44728e+01 1.94933e-04 DD step 157749999 load imb.: force 20.7% Step Time Lambda 157750000 3155000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04655e+03 1.19234e+04 8.51048e+00 5.11358e+01 -8.94884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40093e+04 -1.50296e+04 -1.23498e+05 3.11921e+04 -9.23057e+04 Temperature Pressure (bar) Constr. rmsd 3.05499e+02 1.29913e+01 1.93141e-04 DD step 157754999 load imb.: force 27.4% Step Time Lambda 157755000 3155100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18833e+03 1.18544e+04 6.86216e+00 4.54719e+01 -8.96179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37866e+04 -1.51288e+04 -1.23438e+05 3.05639e+04 -9.28743e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 -1.48957e+01 2.07387e-04 Writing checkpoint, step 157758190 at Tue Apr 7 02:34:14 2015 DD step 157759999 load imb.: force 24.8% Step Time Lambda 157760000 3155200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81820e+03 1.18478e+04 2.45813e+01 4.57477e+01 -8.93506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42018e+04 -1.50043e+04 -1.23820e+05 3.02327e+04 -9.35876e+04 Temperature Pressure (bar) Constr. rmsd 2.96103e+02 7.58675e+01 1.95243e-04 DD step 157764999 load imb.: force 25.4% Step Time Lambda 157765000 3155300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99966e+03 1.22138e+04 4.57887e+00 4.98168e+01 -8.92024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45700e+04 -1.53034e+04 -1.23808e+05 3.02654e+04 -9.35425e+04 Temperature Pressure (bar) Constr. rmsd 2.96422e+02 -1.89125e+01 1.99735e-04 DD step 157769999 load imb.: force 24.6% Step Time Lambda 157770000 3155400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18036e+03 1.19151e+04 5.38585e+00 6.08698e+01 -8.91065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44418e+04 -1.50961e+04 -1.23483e+05 3.04160e+04 -9.30667e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 -4.65340e+01 1.99656e-04 DD step 157774999 load imb.: force 23.7% Step Time Lambda 157775000 3155500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11819e+03 1.17708e+04 7.13777e+00 5.67281e+01 -8.95322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38651e+04 -1.50475e+04 -1.23492e+05 3.08383e+04 -9.26537e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 -7.61492e+01 2.06299e-04 DD step 157779999 load imb.: force 22.4% Step Time Lambda 157780000 3155600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95606e+03 1.20282e+04 1.48356e+01 3.86724e+01 -8.95127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35378e+04 -1.50029e+04 -1.23016e+05 3.10928e+04 -9.19227e+04 Temperature Pressure (bar) Constr. rmsd 3.04526e+02 -9.16989e+00 1.82996e-04 DD step 157784999 load imb.: force 22.6% Step Time Lambda 157785000 3155700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15661e+03 1.17388e+04 1.32587e+01 6.16962e+01 -8.94776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42782e+04 -1.49339e+04 -1.23719e+05 3.05928e+04 -9.31267e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 -1.54237e+01 2.02874e-04 DD step 157789999 load imb.: force 24.4% Step Time Lambda 157790000 3155800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07707e+03 1.20033e+04 1.76898e+01 6.35159e+01 -8.91502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40868e+04 -1.50533e+04 -1.23129e+05 3.06824e+04 -9.24463e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 9.34530e+00 1.88694e-04 DD step 157794999 load imb.: force 21.4% Step Time Lambda 157795000 3155900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91713e+03 1.19806e+04 1.78086e+01 6.26304e+01 -8.90839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43067e+04 -1.50327e+04 -1.23445e+05 3.03415e+04 -9.31037e+04 Temperature Pressure (bar) Constr. rmsd 2.97168e+02 -4.82267e+01 1.87422e-04 DD step 157799999 load imb.: force 22.5% Step Time Lambda 157800000 3156000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20057e+03 1.18591e+04 1.58186e+01 7.11430e+01 -8.91183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36636e+04 -1.48691e+04 -1.22504e+05 3.07737e+04 -9.17306e+04 Temperature Pressure (bar) Constr. rmsd 3.01401e+02 1.01241e+02 2.04904e-04 DD step 157804999 load imb.: force 24.2% Step Time Lambda 157805000 3156100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08965e+03 1.19046e+04 9.36435e+00 5.89465e+01 -8.95516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39124e+04 -1.49592e+04 -1.23361e+05 3.10597e+04 -9.23009e+04 Temperature Pressure (bar) Constr. rmsd 3.04202e+02 4.97489e+01 2.06249e-04 DD step 157809999 load imb.: force 25.5% Step Time Lambda 157810000 3156200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97881e+03 1.20538e+04 1.18042e+01 7.64011e+01 -8.92373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33029e+04 -1.49717e+04 -1.22391e+05 3.12038e+04 -9.11874e+04 Temperature Pressure (bar) Constr. rmsd 3.05614e+02 -4.52567e+01 2.04966e-04 DD step 157814999 load imb.: force 20.2% Step Time Lambda 157815000 3156300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97025e+03 1.18640e+04 2.50534e+01 5.27714e+01 -8.87950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41091e+04 -1.50166e+04 -1.23009e+05 3.03155e+04 -9.26930e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 -2.48745e+01 1.88327e-04 DD step 157819999 load imb.: force 24.5% Step Time Lambda 157820000 3156400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14155e+03 1.17598e+04 2.63131e+01 6.72463e+01 -8.98308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35262e+04 -1.48185e+04 -1.23181e+05 3.05669e+04 -9.26137e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 6.87719e+01 1.92030e-04 DD step 157824999 load imb.: force 24.3% Step Time Lambda 157825000 3156500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20650e+03 1.19305e+04 1.38564e+01 5.50934e+01 -8.99648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38999e+04 -1.51779e+04 -1.23837e+05 3.11566e+04 -9.26801e+04 Temperature Pressure (bar) Constr. rmsd 3.05151e+02 -1.11179e+01 1.94530e-04 DD step 157829999 load imb.: force 21.9% Step Time Lambda 157830000 3156600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32564e+03 1.19858e+04 2.12151e+01 6.47923e+01 -8.96010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.50840e+04 -1.23365e+05 3.05002e+04 -9.28653e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 3.05000e+01 1.95121e-04 DD step 157834999 load imb.: force 22.6% Step Time Lambda 157835000 3156700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27897e+03 1.20272e+04 2.53632e+01 4.62417e+01 -8.97392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43326e+04 -1.50841e+04 -1.23778e+05 3.06515e+04 -9.31267e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 -2.48295e+01 1.96742e-04 DD step 157839999 load imb.: force 23.6% Step Time Lambda 157840000 3156800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10710e+03 1.18569e+04 1.60248e+01 7.35861e+01 -8.89985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44517e+04 -1.51705e+04 -1.23567e+05 3.03932e+04 -9.31739e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 -3.57236e+01 1.92591e-04 DD step 157844999 load imb.: force 25.1% Step Time Lambda 157845000 3156900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04547e+03 1.21900e+04 2.02162e+01 8.32427e+01 -8.94695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41027e+04 -1.51452e+04 -1.23378e+05 3.04772e+04 -9.29013e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 -8.49446e+01 1.92438e-04 DD step 157849999 load imb.: force 22.0% Step Time Lambda 157850000 3157000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83347e+03 1.17453e+04 1.31166e+01 6.92465e+01 -8.93659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35697e+04 -1.49794e+04 -1.23254e+05 3.01163e+04 -9.31375e+04 Temperature Pressure (bar) Constr. rmsd 2.94962e+02 1.06029e+00 1.95509e-04 DD step 157854999 load imb.: force 28.0% Step Time Lambda 157855000 3157100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16333e+03 1.19516e+04 1.04851e+01 5.64816e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41256e+04 -1.48870e+04 -1.23100e+05 3.08098e+04 -9.22899e+04 Temperature Pressure (bar) Constr. rmsd 3.01754e+02 6.33037e+01 2.04312e-04 DD step 157859999 load imb.: force 27.5% Step Time Lambda 157860000 3157200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97302e+03 1.18995e+04 1.12020e+01 3.45480e+01 -8.92849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42467e+04 -1.50286e+04 -1.23642e+05 3.04349e+04 -9.32071e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 -3.64440e+01 1.92311e-04 DD step 157864999 load imb.: force 19.2% Step Time Lambda 157865000 3157300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91033e+03 1.22125e+04 1.82983e+01 3.61293e+01 -8.97712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43040e+04 -1.52302e+04 -1.24128e+05 3.06626e+04 -9.34656e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 -7.11099e+01 2.03599e-04 DD step 157869999 load imb.: force 22.6% Step Time Lambda 157870000 3157400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94714e+03 1.18507e+04 2.95667e+01 7.00226e+01 -9.00912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35743e+04 -1.49686e+04 -1.23737e+05 3.06792e+04 -9.30575e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 -6.51491e+01 1.89095e-04 DD step 157874999 load imb.: force 26.9% Step Time Lambda 157875000 3157500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15618e+03 1.17760e+04 2.24366e+01 6.02828e+01 -8.98201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35333e+04 -1.50089e+04 -1.23347e+05 3.03850e+04 -9.29624e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 2.36891e+01 1.91113e-04 DD step 157879999 load imb.: force 21.7% Step Time Lambda 157880000 3157600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96817e+03 1.20745e+04 2.24428e+01 5.74038e+01 -8.86049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.49749e+04 -1.22403e+05 3.04643e+04 -9.19387e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 -1.41351e+01 2.12570e-04 DD step 157884999 load imb.: force 21.1% Step Time Lambda 157885000 3157700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04433e+03 1.21221e+04 1.68668e+01 4.26581e+01 -8.83751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38307e+04 -1.50477e+04 -1.22027e+05 3.09148e+04 -9.11127e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 -1.57766e+01 2.06164e-04 DD step 157889999 load imb.: force 26.8% Step Time Lambda 157890000 3157800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06394e+03 1.18251e+04 1.19176e+01 4.71186e+01 -8.94669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34524e+04 -1.49442e+04 -1.22915e+05 3.08059e+04 -9.21095e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 -2.65421e+01 2.00811e-04 DD step 157894999 load imb.: force 22.7% Step Time Lambda 157895000 3157900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98243e+03 1.18666e+04 1.10151e+01 6.05657e+01 -8.91705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37979e+04 -1.51186e+04 -1.23166e+05 3.06103e+04 -9.25561e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 -1.54120e+01 1.97093e-04 DD step 157899999 load imb.: force 21.1% Step Time Lambda 157900000 3158000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06181e+03 1.20196e+04 3.22686e+01 6.51752e+01 -8.93282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34111e+04 -1.50330e+04 -1.22593e+05 3.07307e+04 -9.18627e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -4.48145e+01 2.07913e-04 DD step 157904999 load imb.: force 22.8% Step Time Lambda 157905000 3158100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14341e+03 1.19617e+04 1.05975e+01 5.04200e+01 -8.88461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39832e+04 -1.52010e+04 -1.22864e+05 3.09080e+04 -9.19561e+04 Temperature Pressure (bar) Constr. rmsd 3.02716e+02 -6.67903e+00 2.00811e-04 DD step 157909999 load imb.: force 23.5% Step Time Lambda 157910000 3158200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93194e+03 1.15554e+04 1.81923e+01 5.07125e+01 -8.94387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32807e+04 -1.48172e+04 -1.22980e+05 3.10464e+04 -9.19339e+04 Temperature Pressure (bar) Constr. rmsd 3.04072e+02 4.75589e+01 2.03005e-04 DD step 157914999 load imb.: force 22.9% Step Time Lambda 157915000 3158300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21124e+03 1.19100e+04 1.50143e+01 7.30712e+01 -8.91114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37843e+04 -1.49893e+04 -1.22676e+05 3.12600e+04 -9.14156e+04 Temperature Pressure (bar) Constr. rmsd 3.06164e+02 4.98374e+00 2.03249e-04 DD step 157919999 load imb.: force 29.2% Step Time Lambda 157920000 3158400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91466e+03 1.19558e+04 1.17487e+01 6.99737e+01 -8.92469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42591e+04 -1.50169e+04 -1.23571e+05 3.04811e+04 -9.30896e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 5.17635e+01 1.95279e-04 DD step 157924999 load imb.: force 20.7% Step Time Lambda 157925000 3158500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14382e+03 1.19418e+04 2.91773e+01 6.60529e+01 -8.96438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44824e+04 -1.50192e+04 -1.23965e+05 3.01943e+04 -9.37702e+04 Temperature Pressure (bar) Constr. rmsd 2.95727e+02 -1.74484e+01 1.87923e-04 DD step 157929999 load imb.: force 22.5% Step Time Lambda 157930000 3158600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06340e+03 1.19149e+04 2.28867e+01 6.28555e+01 -8.93499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43045e+04 -1.51667e+04 -1.23757e+05 3.06624e+04 -9.30945e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 1.41254e+01 1.99067e-04 DD step 157934999 load imb.: force 24.5% Step Time Lambda 157935000 3158700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08907e+03 1.18219e+04 2.67323e+01 7.74972e+01 -8.93738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40739e+04 -1.51439e+04 -1.23576e+05 3.05669e+04 -9.30095e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 -9.81748e+01 1.94135e-04 DD step 157939999 load imb.: force 21.3% Step Time Lambda 157940000 3158800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24939e+03 1.18638e+04 1.81634e+01 6.74809e+01 -8.91117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41902e+04 -1.50766e+04 -1.23180e+05 3.06181e+04 -9.25615e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 -2.44639e+01 1.89305e-04 DD step 157944999 load imb.: force 26.4% Step Time Lambda 157945000 3158900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08491e+03 1.19543e+04 1.23008e+01 7.23403e+01 -8.91204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44750e+04 -1.51493e+04 -1.23621e+05 3.04988e+04 -9.31221e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 8.78511e+01 2.04620e-04 DD step 157949999 load imb.: force 24.5% Step Time Lambda 157950000 3159000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06274e+03 1.16616e+04 2.24061e+01 4.49961e+01 -8.95097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35594e+04 -1.48082e+04 -1.23086e+05 3.02589e+04 -9.28266e+04 Temperature Pressure (bar) Constr. rmsd 2.96359e+02 4.43764e+01 1.87647e-04 DD step 157954999 load imb.: force 23.4% Step Time Lambda 157955000 3159100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26651e+03 1.18921e+04 1.27930e+01 7.49925e+01 -8.92116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37779e+04 -1.50817e+04 -1.22825e+05 3.08163e+04 -9.20085e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 7.60682e+01 1.93868e-04 DD step 157959999 load imb.: force 21.2% Step Time Lambda 157960000 3159200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96036e+03 1.21042e+04 2.15083e+01 6.82803e+01 -8.88679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43195e+04 -1.50329e+04 -1.23066e+05 3.03611e+04 -9.27047e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 9.34720e+01 1.91374e-04 DD step 157964999 load imb.: force 20.2% Step Time Lambda 157965000 3159300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93823e+03 1.20498e+04 1.18884e+01 6.93525e+01 -8.90148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50074e+04 -1.50751e+04 -1.24028e+05 3.08558e+04 -9.31723e+04 Temperature Pressure (bar) Constr. rmsd 3.02205e+02 8.07722e+01 2.02661e-04 DD step 157969999 load imb.: force 21.3% Step Time Lambda 157970000 3159400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02262e+03 1.19034e+04 2.67252e+01 7.02607e+01 -8.94672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41690e+04 -1.50578e+04 -1.23671e+05 3.05996e+04 -9.30715e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 4.15162e+00 1.90411e-04 DD step 157974999 load imb.: force 21.2% Step Time Lambda 157975000 3159500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11924e+03 1.19281e+04 1.57832e+01 5.82328e+01 -8.93591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39860e+04 -1.50186e+04 -1.23242e+05 3.04491e+04 -9.27933e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 -8.91450e+01 1.92361e-04 DD step 157979999 load imb.: force 24.4% Step Time Lambda 157980000 3159600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11397e+03 1.18930e+04 2.22187e+01 4.20776e+01 -8.92100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43771e+04 -1.51566e+04 -1.23672e+05 3.06652e+04 -9.30072e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 3.13554e+01 1.93432e-04 DD step 157984999 load imb.: force 24.5% Step Time Lambda 157985000 3159700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11481e+03 1.18638e+04 2.25198e+01 4.12444e+01 -8.90443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.50278e+04 -1.23486e+05 3.01148e+04 -9.33711e+04 Temperature Pressure (bar) Constr. rmsd 2.94947e+02 3.76645e+01 1.97007e-04 DD step 157989999 load imb.: force 19.5% Step Time Lambda 157990000 3159800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07023e+03 1.17510e+04 1.56210e+01 5.28760e+01 -9.01821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31922e+04 -1.51276e+04 -1.23612e+05 3.02980e+04 -9.33142e+04 Temperature Pressure (bar) Constr. rmsd 2.96742e+02 -7.14442e+01 1.94665e-04 DD step 157994999 load imb.: force 24.2% Step Time Lambda 157995000 3159900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11143e+03 1.18669e+04 1.45398e+01 8.43483e+01 -8.96790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42140e+04 -1.50169e+04 -1.23833e+05 3.05131e+04 -9.33196e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 4.51978e+01 1.91076e-04 DD step 157999999 load imb.: force 21.8% Step Time Lambda 158000000 3160000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05866e+03 1.18848e+04 1.53034e+01 6.35215e+01 -8.91820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32982e+04 -1.51262e+04 -1.22584e+05 3.09342e+04 -9.16500e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 -8.10937e+01 1.81289e-04 DD step 158004999 load imb.: force 20.7% Step Time Lambda 158005000 3160100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24431e+03 1.19395e+04 2.61566e+01 5.48551e+01 -8.90940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42119e+04 -1.50896e+04 -1.23131e+05 3.07058e+04 -9.24249e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -5.53654e+01 1.83888e-04 DD step 158009999 load imb.: force 24.4% Step Time Lambda 158010000 3160200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16793e+03 1.18174e+04 2.54152e+01 5.24856e+01 -8.97585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39281e+04 -1.50541e+04 -1.23677e+05 2.99862e+04 -9.36913e+04 Temperature Pressure (bar) Constr. rmsd 2.93688e+02 -1.77756e+02 1.90443e-04 DD step 158014999 load imb.: force 23.0% Step Time Lambda 158015000 3160300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95601e+03 1.20401e+04 8.48512e+00 5.81914e+01 -8.90220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39873e+04 -1.50744e+04 -1.23021e+05 3.05862e+04 -9.24347e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 5.44374e+01 2.06468e-04 DD step 158019999 load imb.: force 26.8% Step Time Lambda 158020000 3160400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09105e+03 1.19125e+04 1.62307e+01 6.59062e+01 -8.91063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36577e+04 -1.49505e+04 -1.22629e+05 3.04187e+04 -9.22102e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 -1.29794e+01 1.91385e-04 DD step 158024999 load imb.: force 26.7% Step Time Lambda 158025000 3160500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98024e+03 1.19647e+04 2.17100e+01 7.50684e+01 -8.95810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31997e+04 -1.49293e+04 -1.22668e+05 3.07000e+04 -9.19682e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 1.71837e+01 2.02263e-04 DD step 158029999 load imb.: force 24.4% Step Time Lambda 158030000 3160600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.18521e+04 1.70700e+01 7.12897e+01 -8.91466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33032e+04 -1.49620e+04 -1.22447e+05 3.03095e+04 -9.21373e+04 Temperature Pressure (bar) Constr. rmsd 2.96855e+02 2.98700e+00 1.97189e-04 DD step 158034999 load imb.: force 21.1% Step Time Lambda 158035000 3160700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98005e+03 1.20714e+04 1.85333e+01 4.67211e+01 -8.97871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35770e+04 -1.49206e+04 -1.23168e+05 3.09878e+04 -9.21802e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 3.26455e+00 2.00336e-04 DD step 158039999 load imb.: force 19.7% Step Time Lambda 158040000 3160800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93365e+03 1.17052e+04 1.17876e+01 5.03904e+01 -8.89838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34240e+04 -1.48809e+04 -1.22588e+05 3.07071e+04 -9.18805e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -4.35034e+01 1.90356e-04 DD step 158044999 load imb.: force 25.6% Step Time Lambda 158045000 3160900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99267e+03 1.20665e+04 2.12120e+01 4.57356e+01 -8.92077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40571e+04 -1.51189e+04 -1.23258e+05 3.04535e+04 -9.28042e+04 Temperature Pressure (bar) Constr. rmsd 2.98265e+02 -1.73553e+01 1.99390e-04 DD step 158049999 load imb.: force 22.2% Step Time Lambda 158050000 3161000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95344e+03 1.19465e+04 1.21223e+01 9.38317e+01 -8.92505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42524e+04 -1.49415e+04 -1.23438e+05 3.00677e+04 -9.33707e+04 Temperature Pressure (bar) Constr. rmsd 2.94487e+02 1.08486e+01 1.88650e-04 DD step 158054999 load imb.: force 25.2% Step Time Lambda 158055000 3161100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96616e+03 1.18473e+04 1.08630e+01 7.36963e+01 -8.91071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39091e+04 -1.48805e+04 -1.22999e+05 3.07121e+04 -9.22866e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 -2.65606e+01 2.00665e-04 DD step 158059999 load imb.: force 26.6% Step Time Lambda 158060000 3161200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13511e+03 1.20403e+04 1.79944e+01 6.79738e+01 -8.95724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44678e+04 -1.51423e+04 -1.23921e+05 3.06584e+04 -9.32627e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 3.02227e+01 1.94589e-04 DD step 158064999 load imb.: force 22.0% Step Time Lambda 158065000 3161300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02268e+03 1.17674e+04 1.74408e+01 5.46649e+01 -8.92432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41796e+04 -1.49500e+04 -1.23511e+05 3.02879e+04 -9.32227e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 1.61922e+01 2.01065e-04 DD step 158069999 load imb.: force 25.6% Step Time Lambda 158070000 3161400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98161e+03 1.19185e+04 2.49799e+01 8.21373e+01 -8.96498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33418e+04 -1.50061e+04 -1.22990e+05 3.06430e+04 -9.23475e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 -4.71911e+01 1.98932e-04 DD step 158074999 load imb.: force 23.3% Step Time Lambda 158075000 3161500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05572e+03 1.19762e+04 1.54220e+01 7.27751e+01 -8.93193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41934e+04 -1.51009e+04 -1.23494e+05 3.08073e+04 -9.26862e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 -5.02785e+01 1.95776e-04 DD step 158079999 load imb.: force 21.0% Step Time Lambda 158080000 3161600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07520e+03 1.19394e+04 1.57803e+01 5.06819e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41418e+04 -1.50376e+04 -1.23286e+05 3.10529e+04 -9.22333e+04 Temperature Pressure (bar) Constr. rmsd 3.04135e+02 -2.68523e+01 1.99010e-04 DD step 158084999 load imb.: force 22.4% Step Time Lambda 158085000 3161700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18627e+03 1.18675e+04 2.15093e+01 5.49757e+01 -8.91504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42241e+04 -1.51740e+04 -1.23418e+05 3.10369e+04 -9.23812e+04 Temperature Pressure (bar) Constr. rmsd 3.03979e+02 -1.12487e+01 1.94248e-04 DD step 158089999 load imb.: force 27.6% Step Time Lambda 158090000 3161800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05625e+03 1.19363e+04 1.32452e+01 5.07047e+01 -8.93276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42898e+04 -1.50643e+04 -1.23625e+05 3.08873e+04 -9.27380e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 4.30255e+01 1.97348e-04 DD step 158094999 load imb.: force 27.5% Step Time Lambda 158095000 3161900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05491e+03 1.18815e+04 1.53677e+01 4.89285e+01 -8.90935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33968e+04 -1.48961e+04 -1.22386e+05 3.04443e+04 -9.19414e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 3.81088e+01 1.94509e-04 DD step 158099999 load imb.: force 24.2% Step Time Lambda 158100000 3162000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88388e+03 1.18933e+04 1.42663e+01 5.40708e+01 -8.98429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35041e+04 -1.49900e+04 -1.23492e+05 3.03335e+04 -9.31580e+04 Temperature Pressure (bar) Constr. rmsd 2.97090e+02 -7.30514e+00 1.93715e-04 DD step 158104999 load imb.: force 21.5% Step Time Lambda 158105000 3162100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05922e+03 1.17808e+04 1.30174e+01 6.98248e+01 -8.93472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32818e+04 -1.49879e+04 -1.22694e+05 2.99342e+04 -9.27599e+04 Temperature Pressure (bar) Constr. rmsd 2.93179e+02 -9.41529e+01 1.86748e-04 DD step 158109999 load imb.: force 22.1% Step Time Lambda 158110000 3162200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12096e+03 1.18762e+04 1.52619e+01 7.20751e+01 -8.94496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38057e+04 -1.50740e+04 -1.23245e+05 3.09161e+04 -9.23287e+04 Temperature Pressure (bar) Constr. rmsd 3.02796e+02 -3.61397e+01 2.07853e-04 DD step 158114999 load imb.: force 28.1% Step Time Lambda 158115000 3162300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27738e+03 1.21058e+04 1.58503e+01 4.75869e+01 -8.94699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39220e+04 -1.52292e+04 -1.23175e+05 3.07153e+04 -9.24594e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -2.95662e+01 1.85472e-04 DD step 158119999 load imb.: force 23.0% Step Time Lambda 158120000 3162400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12099e+03 1.20352e+04 2.08369e+01 4.03105e+01 -8.88408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40110e+04 -1.50930e+04 -1.22727e+05 3.05095e+04 -9.22179e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 -8.73036e+01 1.95751e-04 DD step 158124999 load imb.: force 22.5% Step Time Lambda 158125000 3162500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02219e+03 1.18624e+04 1.27877e+01 7.60905e+01 -8.96774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38266e+04 -1.50080e+04 -1.23539e+05 3.01018e+04 -9.34368e+04 Temperature Pressure (bar) Constr. rmsd 2.94820e+02 9.02456e+01 1.93705e-04 DD step 158129999 load imb.: force 22.2% Step Time Lambda 158130000 3162600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05886e+03 1.20012e+04 1.30778e+01 5.08503e+01 -8.95200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36359e+04 -1.50358e+04 -1.23068e+05 3.08801e+04 -9.21876e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 -6.87295e+01 1.88409e-04 DD step 158134999 load imb.: force 27.8% Step Time Lambda 158135000 3162700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01944e+03 1.19523e+04 7.42449e+00 7.02414e+01 -8.90975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45115e+04 -1.51648e+04 -1.23724e+05 3.08901e+04 -9.28342e+04 Temperature Pressure (bar) Constr. rmsd 3.02541e+02 1.08910e+01 1.95031e-04 DD step 158139999 load imb.: force 23.6% Step Time Lambda 158140000 3162800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12508e+03 1.18826e+04 1.79104e+01 5.76684e+01 -8.90522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36827e+04 -1.49516e+04 -1.22603e+05 3.07693e+04 -9.18339e+04 Temperature Pressure (bar) Constr. rmsd 3.01358e+02 -3.93193e+01 1.98631e-04 DD step 158144999 load imb.: force 20.8% Step Time Lambda 158145000 3162900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09737e+03 1.19997e+04 2.10360e+01 6.56027e+01 -8.94418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33079e+04 -1.48815e+04 -1.22447e+05 3.07797e+04 -9.16677e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 4.80730e+01 1.89611e-04 DD step 158149999 load imb.: force 23.8% Step Time Lambda 158150000 3163000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92692e+03 1.15733e+04 1.73450e+01 5.41290e+01 -8.95952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37524e+04 -1.50344e+04 -1.23810e+05 3.05203e+04 -9.32899e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 2.86698e+01 2.12969e-04 DD step 158154999 load imb.: force 20.5% Step Time Lambda 158155000 3163100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89423e+03 1.17941e+04 2.25328e+01 5.02576e+01 -8.94950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39540e+04 -1.49442e+04 -1.23632e+05 3.03906e+04 -9.32414e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 8.30733e+01 2.00205e-04 DD step 158159999 load imb.: force 22.7% Step Time Lambda 158160000 3163200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06725e+03 1.18412e+04 2.40658e+01 3.53203e+01 -8.95540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35778e+04 -1.50768e+04 -1.23241e+05 3.03454e+04 -9.28954e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 -5.27380e+01 1.90438e-04 DD step 158164999 load imb.: force 20.9% Step Time Lambda 158165000 3163300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05905e+03 1.17267e+04 1.65361e+01 6.01838e+01 -8.86924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35573e+04 -1.49260e+04 -1.22313e+05 3.08302e+04 -9.14830e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 1.23089e+01 2.02324e-04 DD step 158169999 load imb.: force 22.0% Step Time Lambda 158170000 3163400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07146e+03 1.18707e+04 2.19964e+01 7.06838e+01 -8.94499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37797e+04 -1.49585e+04 -1.23153e+05 3.03549e+04 -9.27982e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 -4.65335e+01 2.06224e-04 DD step 158174999 load imb.: force 23.7% Step Time Lambda 158175000 3163500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95812e+03 1.17848e+04 2.05969e+01 6.80692e+01 -8.90591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42144e+04 -1.49626e+04 -1.23404e+05 3.03160e+04 -9.30885e+04 Temperature Pressure (bar) Constr. rmsd 2.96918e+02 -1.38553e+02 1.96124e-04 DD step 158179999 load imb.: force 23.0% Step Time Lambda 158180000 3163600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14367e+03 1.20446e+04 2.23458e+01 5.12365e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42993e+04 -1.50596e+04 -1.23298e+05 3.03375e+04 -9.29606e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 4.78888e+01 1.96423e-04 DD step 158184999 load imb.: force 20.4% Step Time Lambda 158185000 3163700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04351e+03 1.21702e+04 2.33081e+01 7.61600e+01 -8.95606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45840e+04 -1.52355e+04 -1.24067e+05 3.05421e+04 -9.35249e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 -3.42447e+01 1.92303e-04 DD step 158189999 load imb.: force 21.1% Step Time Lambda 158190000 3163800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05271e+03 1.19138e+04 1.22566e+01 4.85314e+01 -8.93988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42262e+04 -1.51498e+04 -1.23748e+05 3.03517e+04 -9.33958e+04 Temperature Pressure (bar) Constr. rmsd 2.97268e+02 -2.95270e+01 1.90494e-04 DD step 158194999 load imb.: force 24.2% Step Time Lambda 158195000 3163900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31179e+03 1.17688e+04 1.98791e+01 5.34553e+01 -9.03580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33815e+04 -1.50213e+04 -1.23607e+05 3.05722e+04 -9.30346e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 -8.53842e+01 2.03572e-04 DD step 158199999 load imb.: force 23.4% Step Time Lambda 158200000 3164000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81619e+03 1.19139e+04 1.31898e+01 8.10607e+01 -8.92275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42033e+04 -1.50718e+04 -1.23678e+05 3.05092e+04 -9.31690e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 9.21945e+00 1.91932e-04 DD step 158204999 load imb.: force 21.5% Step Time Lambda 158205000 3164100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76138e+03 1.18587e+04 9.94298e+00 6.08759e+01 -8.88421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37921e+04 -1.48137e+04 -1.22757e+05 3.08154e+04 -9.19416e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 -1.91423e+01 2.03962e-04 DD step 158209999 load imb.: force 22.6% Step Time Lambda 158210000 3164200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09104e+03 1.19988e+04 1.31033e+01 4.88182e+01 -8.92089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37322e+04 -1.51985e+04 -1.22988e+05 3.07991e+04 -9.21887e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 -2.53267e+01 2.01536e-04 Writing checkpoint, step 158214200 at Tue Apr 7 02:49:14 2015 DD step 158214999 load imb.: force 27.3% Step Time Lambda 158215000 3164300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25709e+03 1.17931e+04 1.37700e+01 5.84599e+01 -8.92475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41915e+04 -1.52839e+04 -1.23600e+05 3.10167e+04 -9.25837e+04 Temperature Pressure (bar) Constr. rmsd 3.03781e+02 -2.35189e+01 2.08766e-04 DD step 158219999 load imb.: force 21.9% Step Time Lambda 158220000 3164400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27960e+03 1.17716e+04 1.61466e+01 4.72037e+01 -8.96735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42744e+04 -1.50196e+04 -1.23853e+05 3.10775e+04 -9.27754e+04 Temperature Pressure (bar) Constr. rmsd 3.04377e+02 5.00919e+01 1.99079e-04 DD step 158224999 load imb.: force 19.7% Step Time Lambda 158225000 3164500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09889e+03 1.18210e+04 3.62385e+01 6.69537e+01 -8.90004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42715e+04 -1.50212e+04 -1.23270e+05 3.04593e+04 -9.28107e+04 Temperature Pressure (bar) Constr. rmsd 2.98321e+02 6.58996e+01 1.96810e-04 DD step 158229999 load imb.: force 25.2% Step Time Lambda 158230000 3164600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22820e+03 1.19633e+04 1.80565e+01 5.23151e+01 -8.96652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41676e+04 -1.51209e+04 -1.23692e+05 3.04910e+04 -9.32010e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -6.70259e+01 1.98109e-04 DD step 158234999 load imb.: force 18.6% Step Time Lambda 158235000 3164700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13854e+03 1.19870e+04 1.68301e+01 4.58857e+01 -8.94988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.51460e+04 -1.23648e+05 3.06655e+04 -9.29826e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -3.98070e+01 1.92476e-04 DD step 158239999 load imb.: force 22.5% Step Time Lambda 158240000 3164800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13530e+03 1.19503e+04 2.34511e+01 6.00372e+01 -8.96640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44640e+04 -1.51222e+04 -1.24081e+05 3.09920e+04 -9.30891e+04 Temperature Pressure (bar) Constr. rmsd 3.03539e+02 -8.72357e+01 1.92155e-04 DD step 158244999 load imb.: force 26.8% Step Time Lambda 158245000 3164900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01455e+03 1.18837e+04 2.24908e+01 6.97333e+01 -8.88916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39670e+04 -1.50673e+04 -1.22935e+05 3.08708e+04 -9.20647e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 4.41773e+01 1.94585e-04 DD step 158249999 load imb.: force 20.6% Step Time Lambda 158250000 3165000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89409e+03 1.15846e+04 1.89019e+01 5.27297e+01 -8.88220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36681e+04 -1.48495e+04 -1.22789e+05 3.07704e+04 -9.20188e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 -5.14399e+01 1.99991e-04 DD step 158254999 load imb.: force 21.2% Step Time Lambda 158255000 3165100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21924e+03 1.20310e+04 1.24995e+01 5.72839e+01 -8.94753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40542e+04 -1.51041e+04 -1.23314e+05 3.04905e+04 -9.28231e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 -7.41361e+00 1.97365e-04 DD step 158259999 load imb.: force 24.9% Step Time Lambda 158260000 3165200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93154e+03 1.19348e+04 2.50958e+01 7.23620e+01 -8.93546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34328e+04 -1.48787e+04 -1.22702e+05 3.08850e+04 -9.18172e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 -1.71200e+01 1.93854e-04 DD step 158264999 load imb.: force 23.1% Step Time Lambda 158265000 3165300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19650e+03 1.19454e+04 7.52557e+00 5.10152e+01 -8.93267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35018e+04 -1.51029e+04 -1.22731e+05 3.05058e+04 -9.22252e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 -7.31435e+01 2.02929e-04 DD step 158269999 load imb.: force 21.9% Step Time Lambda 158270000 3165400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24875e+03 1.18471e+04 1.09165e+01 6.07077e+01 -8.93064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37186e+04 -1.48931e+04 -1.22751e+05 3.08401e+04 -9.19105e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 -1.61873e+01 2.13233e-04 DD step 158274999 load imb.: force 22.1% Step Time Lambda 158275000 3165500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95991e+03 1.18802e+04 2.29422e+01 6.63784e+01 -8.84735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41020e+04 -1.50208e+04 -1.22667e+05 3.09028e+04 -9.17640e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 -5.14997e+00 1.96704e-04 DD step 158279999 load imb.: force 22.4% Step Time Lambda 158280000 3165600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06289e+03 1.17903e+04 1.16319e+01 4.70532e+01 -8.91155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40498e+04 -1.50254e+04 -1.23279e+05 3.07404e+04 -9.25383e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 1.02008e+01 2.05677e-04 DD step 158284999 load imb.: force 22.9% Step Time Lambda 158285000 3165700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31772e+03 1.18707e+04 1.38639e+01 4.27106e+01 -8.99396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37722e+04 -1.51068e+04 -1.23574e+05 3.04103e+04 -9.31633e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 5.71705e+00 1.95741e-04 DD step 158289999 load imb.: force 24.2% Step Time Lambda 158290000 3165800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26532e+03 1.19125e+04 1.84633e+01 7.26019e+01 -8.94561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40555e+04 -1.51001e+04 -1.23343e+05 3.08947e+04 -9.24482e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 5.73212e+01 1.96133e-04 DD step 158294999 load imb.: force 22.9% Step Time Lambda 158295000 3165900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86114e+03 1.17496e+04 1.40004e+01 6.70943e+01 -8.96751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36051e+04 -1.48499e+04 -1.23438e+05 3.05503e+04 -9.28881e+04 Temperature Pressure (bar) Constr. rmsd 2.99213e+02 -4.87801e+01 1.96512e-04 DD step 158299999 load imb.: force 25.4% Step Time Lambda 158300000 3166000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02132e+03 1.19868e+04 2.03652e+01 7.53319e+01 -8.96048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37807e+04 -1.50606e+04 -1.23342e+05 3.04184e+04 -9.29238e+04 Temperature Pressure (bar) Constr. rmsd 2.97922e+02 -3.36042e+01 1.97415e-04 DD step 158304999 load imb.: force 21.4% Step Time Lambda 158305000 3166100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22855e+03 1.18554e+04 4.23380e+01 7.91418e+01 -8.90864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39295e+04 -1.51040e+04 -1.22914e+05 3.04654e+04 -9.24490e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 -5.21057e+01 1.91319e-04 DD step 158309999 load imb.: force 22.1% Step Time Lambda 158310000 3166200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04411e+03 1.18900e+04 1.49935e+01 6.69714e+01 -8.96194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40433e+04 -1.50881e+04 -1.23735e+05 3.04362e+04 -9.32985e+04 Temperature Pressure (bar) Constr. rmsd 2.98095e+02 -3.96009e+01 2.02481e-04 DD step 158314999 load imb.: force 24.2% Step Time Lambda 158315000 3166300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17526e+03 1.17997e+04 1.09326e+01 5.71520e+01 -8.90960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.50673e+04 -1.23327e+05 3.08535e+04 -9.24730e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 1.96304e+00 2.02061e-04 DD step 158319999 load imb.: force 22.5% Step Time Lambda 158320000 3166400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97195e+03 1.18578e+04 1.63099e+01 4.82773e+01 -8.93027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44121e+04 -1.51237e+04 -1.23944e+05 3.10740e+04 -9.28702e+04 Temperature Pressure (bar) Constr. rmsd 3.04342e+02 9.30152e+01 1.96582e-04 DD step 158324999 load imb.: force 27.3% Step Time Lambda 158325000 3166500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02296e+03 1.17752e+04 1.06951e+01 7.63962e+01 -8.91169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35101e+04 -1.49575e+04 -1.22699e+05 3.07561e+04 -9.19432e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 -8.84940e+01 1.89750e-04 DD step 158329999 load imb.: force 21.0% Step Time Lambda 158330000 3166600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94981e+03 1.18974e+04 3.16998e+01 6.40846e+01 -8.91399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42203e+04 -1.50932e+04 -1.23510e+05 3.09555e+04 -9.25550e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 -2.17930e+01 2.06124e-04 DD step 158334999 load imb.: force 22.4% Step Time Lambda 158335000 3166700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19417e+03 1.18695e+04 7.44003e+00 4.60000e+01 -8.93787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36725e+04 -1.51415e+04 -1.23076e+05 3.04929e+04 -9.25827e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 -3.80301e+01 1.97013e-04 DD step 158339999 load imb.: force 24.3% Step Time Lambda 158340000 3166800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02433e+03 1.18980e+04 1.22485e+01 4.81619e+01 -8.93183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39808e+04 -1.49787e+04 -1.23295e+05 3.08170e+04 -9.24781e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 -1.78150e+01 1.97501e-04 DD step 158344999 load imb.: force 24.9% Step Time Lambda 158345000 3166900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04486e+03 1.18054e+04 8.25616e+00 5.76195e+01 -8.91247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38314e+04 -1.49775e+04 -1.23018e+05 3.03231e+04 -9.26944e+04 Temperature Pressure (bar) Constr. rmsd 2.96988e+02 1.14162e+01 2.05255e-04 DD step 158349999 load imb.: force 22.1% Step Time Lambda 158350000 3167000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02899e+03 1.19506e+04 2.53452e+01 7.70708e+01 -8.95366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43536e+04 -1.51477e+04 -1.23956e+05 3.05488e+04 -9.34071e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 3.74506e+01 1.85320e-04 DD step 158354999 load imb.: force 19.9% Step Time Lambda 158355000 3167100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10419e+03 1.20267e+04 1.64489e+01 5.83574e+01 -8.91098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41590e+04 -1.51724e+04 -1.23236e+05 3.07818e+04 -9.24538e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 1.25514e+01 1.89172e-04 DD step 158359999 load imb.: force 21.8% Step Time Lambda 158360000 3167200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94998e+03 1.17804e+04 1.40986e+01 6.64486e+01 -8.92619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39585e+04 -1.50553e+04 -1.23465e+05 3.05375e+04 -9.29272e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 7.04956e+01 1.96072e-04 DD step 158364999 load imb.: force 20.7% Step Time Lambda 158365000 3167300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03960e+03 1.17475e+04 2.65446e+01 7.98073e+01 -8.94930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37231e+04 -1.50313e+04 -1.23354e+05 3.04022e+04 -9.29518e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 4.17529e+00 1.96670e-04 DD step 158369999 load imb.: force 21.0% Step Time Lambda 158370000 3167400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08245e+03 1.18299e+04 1.25582e+01 4.58496e+01 -8.92491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44296e+04 -1.51590e+04 -1.23867e+05 3.04867e+04 -9.33803e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 5.45481e+01 1.93851e-04 DD step 158374999 load imb.: force 25.3% Step Time Lambda 158375000 3167500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18128e+03 1.19674e+04 1.75091e+01 5.02065e+01 -8.88771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42679e+04 -1.50395e+04 -1.22968e+05 3.09747e+04 -9.19933e+04 Temperature Pressure (bar) Constr. rmsd 3.03369e+02 8.32524e+00 2.01990e-04 DD step 158379999 load imb.: force 23.0% Step Time Lambda 158380000 3167600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28533e+03 1.21290e+04 2.80063e+01 4.72472e+01 -8.86434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51573e+04 -1.52376e+04 -1.23549e+05 3.03151e+04 -9.32337e+04 Temperature Pressure (bar) Constr. rmsd 2.96909e+02 8.64797e+01 2.08494e-04 DD step 158384999 load imb.: force 20.3% Step Time Lambda 158385000 3167700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23101e+03 1.17407e+04 1.15864e+01 5.77427e+01 -8.96650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32880e+04 -1.50707e+04 -1.22983e+05 3.09682e+04 -9.20145e+04 Temperature Pressure (bar) Constr. rmsd 3.03305e+02 -9.71164e+00 1.98576e-04 DD step 158389999 load imb.: force 26.2% Step Time Lambda 158390000 3167800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89717e+03 1.19587e+04 2.64719e+01 5.00974e+01 -8.85061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40691e+04 -1.50551e+04 -1.22698e+05 3.02639e+04 -9.24340e+04 Temperature Pressure (bar) Constr. rmsd 2.96407e+02 -5.50273e+00 1.89753e-04 DD step 158394999 load imb.: force 22.0% Step Time Lambda 158395000 3167900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01012e+03 1.19949e+04 1.63193e+01 6.66019e+01 -8.96113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33563e+04 -1.50924e+04 -1.22972e+05 3.06412e+04 -9.23309e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 9.39414e+00 2.00668e-04 DD step 158399999 load imb.: force 23.6% Step Time Lambda 158400000 3168000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94297e+03 1.19318e+04 1.53877e+01 4.33356e+01 -8.88838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44396e+04 -1.50059e+04 -1.23396e+05 3.06541e+04 -9.27418e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 6.52383e+00 1.99563e-04 DD step 158404999 load imb.: force 22.2% Step Time Lambda 158405000 3168100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04766e+03 1.19993e+04 2.30950e+01 6.51404e+01 -8.88307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38167e+04 -1.49577e+04 -1.22470e+05 3.08158e+04 -9.16542e+04 Temperature Pressure (bar) Constr. rmsd 3.01813e+02 5.25985e+01 1.90528e-04 DD step 158409999 load imb.: force 19.0% Step Time Lambda 158410000 3168200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93319e+03 1.21041e+04 1.04038e+01 7.55117e+01 -8.92709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38612e+04 -1.50317e+04 -1.23041e+05 3.03938e+04 -9.26469e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 -4.02304e+01 1.88879e-04 DD step 158414999 load imb.: force 23.2% Step Time Lambda 158415000 3168300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97606e+03 1.18221e+04 1.61845e+01 3.82121e+01 -8.92903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38289e+04 -1.50768e+04 -1.23344e+05 3.10944e+04 -9.22491e+04 Temperature Pressure (bar) Constr. rmsd 3.04542e+02 -1.46878e+01 1.96245e-04 DD step 158419999 load imb.: force 24.2% Step Time Lambda 158420000 3168400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07236e+03 1.14702e+04 2.65219e+01 4.75862e+01 -8.91268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32253e+04 -1.49432e+04 -1.22679e+05 3.05280e+04 -9.21507e+04 Temperature Pressure (bar) Constr. rmsd 2.98995e+02 7.80092e+01 2.02322e-04 DD step 158424999 load imb.: force 19.6% Step Time Lambda 158425000 3168500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97872e+03 1.19302e+04 2.27800e+01 7.66119e+01 -8.96984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40160e+04 -1.50349e+04 -1.23741e+05 3.05616e+04 -9.31794e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 -8.54217e+01 1.99371e-04 DD step 158429999 load imb.: force 20.7% Step Time Lambda 158430000 3168600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88742e+03 1.18702e+04 2.11952e+01 5.80117e+01 -8.91862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42855e+04 -1.51362e+04 -1.23771e+05 3.09498e+04 -9.28212e+04 Temperature Pressure (bar) Constr. rmsd 3.03126e+02 -9.27404e-02 1.97266e-04 DD step 158434999 load imb.: force 20.4% Step Time Lambda 158435000 3168700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03371e+03 1.21327e+04 2.09572e+01 7.85017e+01 -8.97337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41582e+04 -1.51805e+04 -1.23807e+05 3.10970e+04 -9.27095e+04 Temperature Pressure (bar) Constr. rmsd 3.04568e+02 8.92281e+00 1.99258e-04 DD step 158439999 load imb.: force 22.1% Step Time Lambda 158440000 3168800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28001e+03 1.17611e+04 7.26874e+00 4.57434e+01 -8.95647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32769e+04 -1.49698e+04 -1.22717e+05 3.09193e+04 -9.17981e+04 Temperature Pressure (bar) Constr. rmsd 3.02827e+02 -4.27566e+01 1.96864e-04 DD step 158444999 load imb.: force 25.0% Step Time Lambda 158445000 3168900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07887e+03 1.20263e+04 1.58887e+01 4.66749e+01 -8.97690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42555e+04 -1.49777e+04 -1.23834e+05 3.11307e+04 -9.27038e+04 Temperature Pressure (bar) Constr. rmsd 3.04897e+02 1.15819e+01 1.98032e-04 DD step 158449999 load imb.: force 23.7% Step Time Lambda 158450000 3169000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15010e+03 1.18879e+04 1.46655e+01 3.99143e+01 -8.95659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34436e+04 -1.49813e+04 -1.22898e+05 3.05635e+04 -9.23347e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 7.43204e+01 1.94183e-04 DD step 158454999 load imb.: force 26.8% Step Time Lambda 158455000 3169100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00801e+03 1.16640e+04 1.72321e+01 8.09934e+01 -8.96760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39069e+04 -1.51179e+04 -1.23931e+05 3.09958e+04 -9.29348e+04 Temperature Pressure (bar) Constr. rmsd 3.03576e+02 7.57651e+01 1.95932e-04 DD step 158459999 load imb.: force 20.2% Step Time Lambda 158460000 3169200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03092e+03 1.18769e+04 1.65195e+01 4.31494e+01 -8.92079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45387e+04 -1.51079e+04 -1.23887e+05 3.04306e+04 -9.34563e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 2.55233e+00 2.01708e-04 DD step 158464999 load imb.: force 19.7% Step Time Lambda 158465000 3169300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12150e+03 1.17150e+04 1.47955e+01 5.02688e+01 -8.94769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35995e+04 -1.50268e+04 -1.23202e+05 3.08262e+04 -9.23755e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 4.62123e+01 2.01879e-04 DD step 158469999 load imb.: force 22.0% Step Time Lambda 158470000 3169400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84117e+03 1.19101e+04 1.77179e+01 3.90887e+01 -8.95435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37665e+04 -1.49472e+04 -1.23449e+05 3.03486e+04 -9.31006e+04 Temperature Pressure (bar) Constr. rmsd 2.97237e+02 -2.11786e+01 1.79457e-04 DD step 158474999 load imb.: force 18.9% Step Time Lambda 158475000 3169500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11867e+03 1.19479e+04 1.34089e+01 9.00723e+01 -8.90476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40421e+04 -1.51167e+04 -1.23036e+05 3.04304e+04 -9.26060e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 1.45826e+01 1.97587e-04 DD step 158479999 load imb.: force 29.2% Step Time Lambda 158480000 3169600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86935e+03 1.19975e+04 2.06465e+01 5.33273e+01 -8.92357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42169e+04 -1.50492e+04 -1.23561e+05 3.10579e+04 -9.25031e+04 Temperature Pressure (bar) Constr. rmsd 3.04184e+02 -9.77956e+01 2.10591e-04 DD step 158484999 load imb.: force 19.4% Step Time Lambda 158485000 3169700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35222e+03 1.16515e+04 1.59611e+01 6.25183e+01 -8.89386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40872e+04 -1.50738e+04 -1.23017e+05 3.05023e+04 -9.25151e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 5.11607e+01 1.91813e-04 DD step 158489999 load imb.: force 22.8% Step Time Lambda 158490000 3169800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10296e+03 1.19402e+04 1.82248e+01 7.39228e+01 -8.88916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39012e+04 -1.50668e+04 -1.22724e+05 3.05741e+04 -9.21502e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 5.43793e+00 2.00043e-04 DD step 158494999 load imb.: force 23.8% Step Time Lambda 158495000 3169900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08237e+03 1.16694e+04 2.44845e+01 4.80418e+01 -8.94367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34174e+04 -1.48782e+04 -1.22908e+05 3.07718e+04 -9.21362e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 -2.18929e+01 1.88428e-04 DD step 158499999 load imb.: force 22.8% Step Time Lambda 158500000 3170000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14261e+03 1.17850e+04 2.67452e+01 7.52161e+01 -8.89450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34717e+04 -1.49313e+04 -1.22318e+05 3.06585e+04 -9.16600e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 6.79769e+01 1.99766e-04 DD step 158504999 load imb.: force 21.6% Step Time Lambda 158505000 3170100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02628e+03 1.17128e+04 2.35728e+01 6.33465e+01 -8.84814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37355e+04 -1.50882e+04 -1.22479e+05 3.00577e+04 -9.24214e+04 Temperature Pressure (bar) Constr. rmsd 2.94389e+02 6.44576e+01 1.93886e-04 DD step 158509999 load imb.: force 22.7% Step Time Lambda 158510000 3170200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94549e+03 1.19612e+04 1.97614e+01 5.41164e+01 -9.01988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38469e+04 -1.50458e+04 -1.24111e+05 3.12772e+04 -9.28338e+04 Temperature Pressure (bar) Constr. rmsd 3.06333e+02 9.33058e+01 2.08422e-04 DD step 158514999 load imb.: force 21.8% Step Time Lambda 158515000 3170300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97706e+03 1.18112e+04 1.44089e+01 6.04850e+01 -8.94306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36290e+04 -1.49577e+04 -1.23154e+05 3.01424e+04 -9.30117e+04 Temperature Pressure (bar) Constr. rmsd 2.95218e+02 7.09091e+01 1.87183e-04 DD step 158519999 load imb.: force 25.9% Step Time Lambda 158520000 3170400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04245e+03 1.18400e+04 1.21986e+01 6.59065e+01 -8.97023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33647e+04 -1.50144e+04 -1.23121e+05 3.03153e+04 -9.28056e+04 Temperature Pressure (bar) Constr. rmsd 2.96911e+02 -9.13560e+01 1.91978e-04 DD step 158524999 load imb.: force 19.9% Step Time Lambda 158525000 3170500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16965e+03 1.19206e+04 1.18124e+01 6.83797e+01 -8.95059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37844e+04 -1.50236e+04 -1.23143e+05 3.03135e+04 -9.28299e+04 Temperature Pressure (bar) Constr. rmsd 2.96894e+02 -4.44439e+01 1.90540e-04 DD step 158529999 load imb.: force 23.3% Step Time Lambda 158530000 3170600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05003e+03 1.20324e+04 1.93749e+01 7.98081e+01 -8.95469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38602e+04 -1.51275e+04 -1.23353e+05 3.04176e+04 -9.29355e+04 Temperature Pressure (bar) Constr. rmsd 2.97913e+02 -1.23991e+02 1.91428e-04 DD step 158534999 load imb.: force 26.3% Step Time Lambda 158535000 3170700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09540e+03 1.20631e+04 9.95510e+00 6.84427e+01 -8.89142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38865e+04 -1.51910e+04 -1.22755e+05 3.11684e+04 -9.15864e+04 Temperature Pressure (bar) Constr. rmsd 3.05266e+02 -1.20800e+02 2.04181e-04 DD step 158539999 load imb.: force 23.5% Step Time Lambda 158540000 3170800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00463e+03 1.18965e+04 1.71370e+01 4.87663e+01 -8.86196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39205e+04 -1.51050e+04 -1.22678e+05 3.04631e+04 -9.22150e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 6.03178e+01 2.11519e-04 DD step 158544999 load imb.: force 22.8% Step Time Lambda 158545000 3170900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00981e+03 1.20445e+04 1.89662e+01 5.52875e+01 -8.89248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38969e+04 -1.51768e+04 -1.22870e+05 3.08452e+04 -9.20248e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 4.99543e+01 1.97425e-04 DD step 158549999 load imb.: force 21.1% Step Time Lambda 158550000 3171000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85200e+03 1.19015e+04 1.90286e+01 4.87115e+01 -8.88350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45316e+04 -1.49920e+04 -1.23537e+05 3.08516e+04 -9.26856e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 -5.12573e+00 1.96020e-04 DD step 158554999 load imb.: force 24.6% Step Time Lambda 158555000 3171100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22926e+03 1.19671e+04 1.23823e+01 5.15580e+01 -8.88902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39789e+04 -1.51215e+04 -1.22730e+05 3.07626e+04 -9.19678e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 5.00945e+01 2.02971e-04 DD step 158559999 load imb.: force 22.3% Step Time Lambda 158560000 3171200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25169e+03 1.18403e+04 2.11177e+01 5.89128e+01 -8.88428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42819e+04 -1.50584e+04 -1.23011e+05 3.09405e+04 -9.20706e+04 Temperature Pressure (bar) Constr. rmsd 3.03034e+02 1.48106e+02 1.95098e-04 DD step 158564999 load imb.: force 21.6% Step Time Lambda 158565000 3171300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96283e+03 1.18299e+04 1.19997e+01 4.32100e+01 -8.92968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32882e+04 -1.48197e+04 -1.22557e+05 3.06025e+04 -9.19543e+04 Temperature Pressure (bar) Constr. rmsd 2.99724e+02 -1.60272e+01 1.98413e-04 DD step 158569999 load imb.: force 22.6% Step Time Lambda 158570000 3171400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07096e+03 1.19484e+04 1.88705e+01 5.37780e+01 -8.92302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39092e+04 -1.49657e+04 -1.23013e+05 3.06263e+04 -9.23867e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 8.88600e+01 1.97606e-04 DD step 158574999 load imb.: force 19.8% Step Time Lambda 158575000 3171500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86881e+03 1.17292e+04 2.58247e+01 4.46692e+01 -8.86321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37587e+04 -1.49883e+04 -1.22711e+05 3.07236e+04 -9.19870e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 8.57747e+00 2.11450e-04 DD step 158579999 load imb.: force 22.1% Step Time Lambda 158580000 3171600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02711e+03 1.19777e+04 2.00176e+01 4.51937e+01 -8.87106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43890e+04 -1.50576e+04 -1.23087e+05 3.06677e+04 -9.24196e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 -5.97557e+01 2.00021e-04 DD step 158584999 load imb.: force 22.9% Step Time Lambda 158585000 3171700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91448e+03 1.18783e+04 1.74670e+01 6.39186e+01 -8.95536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36938e+04 -1.48816e+04 -1.23255e+05 3.04738e+04 -9.27810e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 -8.32714e+00 2.05725e-04 DD step 158589999 load imb.: force 25.9% Step Time Lambda 158590000 3171800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22293e+03 1.18928e+04 1.50429e+01 6.59441e+01 -8.99110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39249e+04 -1.51792e+04 -1.23818e+05 3.06639e+04 -9.31545e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 9.11217e+00 2.10502e-04 DD step 158594999 load imb.: force 19.8% Step Time Lambda 158595000 3171900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12266e+03 1.18606e+04 2.05590e+01 7.67729e+01 -8.91573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40973e+04 -1.51694e+04 -1.23343e+05 3.05793e+04 -9.27641e+04 Temperature Pressure (bar) Constr. rmsd 2.99497e+02 -6.30562e+00 1.89115e-04 DD step 158599999 load imb.: force 26.3% Step Time Lambda 158600000 3172000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15033e+03 1.17773e+04 2.06594e+01 4.12969e+01 -8.96749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41867e+04 -1.49488e+04 -1.23821e+05 3.04961e+04 -9.33248e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 -2.29447e+01 1.91354e-04 DD step 158604999 load imb.: force 22.0% Step Time Lambda 158605000 3172100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02728e+03 1.17350e+04 1.20881e+01 6.02307e+01 -8.90453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38139e+04 -1.49532e+04 -1.22978e+05 3.08929e+04 -9.20849e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 1.19785e+02 1.96998e-04 DD step 158609999 load imb.: force 21.4% Step Time Lambda 158610000 3172200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03808e+03 1.20462e+04 2.15576e+01 5.90149e+01 -8.92310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41495e+04 -1.52110e+04 -1.23427e+05 3.06478e+04 -9.27788e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 -8.05128e+01 1.93856e-04 DD step 158614999 load imb.: force 29.0% Step Time Lambda 158615000 3172300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24548e+03 1.19039e+04 2.12068e+01 5.61334e+01 -8.87367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40710e+04 -1.50488e+04 -1.22630e+05 3.06134e+04 -9.20164e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 7.24816e+01 2.05880e-04 DD step 158619999 load imb.: force 22.5% Step Time Lambda 158620000 3172400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18218e+03 1.18519e+04 3.73097e+01 5.42321e+01 -8.89999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44322e+04 -1.51214e+04 -1.23428e+05 3.07475e+04 -9.26804e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 8.11956e+01 1.97978e-04 DD step 158624999 load imb.: force 20.2% Step Time Lambda 158625000 3172500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15560e+03 1.17245e+04 1.92748e+01 5.93744e+01 -8.96356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32166e+04 -1.49265e+04 -1.22820e+05 3.09028e+04 -9.19171e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 -2.23360e+01 1.97876e-04 DD step 158629999 load imb.: force 19.9% Step Time Lambda 158630000 3172600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92235e+03 1.18201e+04 2.29061e+01 7.39928e+01 -8.92916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34066e+04 -1.50110e+04 -1.22870e+05 2.99796e+04 -9.28902e+04 Temperature Pressure (bar) Constr. rmsd 2.93624e+02 -1.26907e+02 1.93251e-04 DD step 158634999 load imb.: force 23.1% Step Time Lambda 158635000 3172700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17348e+03 1.18455e+04 1.90788e+01 5.67001e+01 -8.94342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33933e+04 -1.49489e+04 -1.22682e+05 3.09998e+04 -9.16817e+04 Temperature Pressure (bar) Constr. rmsd 3.03616e+02 6.02115e+01 1.99467e-04 DD step 158639999 load imb.: force 25.9% Step Time Lambda 158640000 3172800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10196e+03 1.18235e+04 2.23011e+01 7.41165e+01 -8.95824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37513e+04 -1.52049e+04 -1.23517e+05 3.09371e+04 -9.25797e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 -6.10581e+01 1.97642e-04 DD step 158644999 load imb.: force 23.9% Step Time Lambda 158645000 3172900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93826e+03 1.18615e+04 2.83335e+01 4.95486e+01 -8.96446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37902e+04 -1.49983e+04 -1.23555e+05 3.04499e+04 -9.31055e+04 Temperature Pressure (bar) Constr. rmsd 2.98229e+02 2.21416e+01 1.92678e-04 DD step 158649999 load imb.: force 28.0% Step Time Lambda 158650000 3173000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15401e+03 1.18140e+04 1.44769e+01 6.69795e+01 -8.94723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36211e+04 -1.49766e+04 -1.23020e+05 3.07034e+04 -9.23170e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 3.12078e-01 2.03400e-04 DD step 158654999 load imb.: force 21.8% Step Time Lambda 158655000 3173100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01822e+03 1.19016e+04 1.20736e+01 3.91122e+01 -8.93246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38287e+04 -1.50166e+04 -1.23199e+05 3.07143e+04 -9.24845e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -3.06532e+00 1.99671e-04 DD step 158659999 load imb.: force 23.2% Step Time Lambda 158660000 3173200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99160e+03 1.20660e+04 8.82235e+00 8.93371e+01 -8.93433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43852e+04 -1.50390e+04 -1.23612e+05 3.09328e+04 -9.26791e+04 Temperature Pressure (bar) Constr. rmsd 3.02959e+02 7.26287e+01 1.96599e-04 DD step 158664999 load imb.: force 22.4% Step Time Lambda 158665000 3173300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11125e+03 1.19403e+04 1.71497e+01 4.01327e+01 -8.94650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38530e+04 -1.50010e+04 -1.23210e+05 3.02304e+04 -9.29798e+04 Temperature Pressure (bar) Constr. rmsd 2.96080e+02 -3.45820e+01 2.08202e-04 Writing checkpoint, step 158668965 at Tue Apr 7 03:04:14 2015 DD step 158669999 load imb.: force 23.8% Step Time Lambda 158670000 3173400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11126e+03 1.19249e+04 9.79638e+00 5.00933e+01 -8.93369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40048e+04 -1.51412e+04 -1.23387e+05 3.03624e+04 -9.30244e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 -6.27999e+01 1.86732e-04 DD step 158674999 load imb.: force 20.5% Step Time Lambda 158675000 3173500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24604e+03 1.20522e+04 1.44317e+01 5.71030e+01 -8.93255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42987e+04 -1.51957e+04 -1.23450e+05 3.05822e+04 -9.28679e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 5.71138e+01 1.96551e-04 DD step 158679999 load imb.: force 20.8% Step Time Lambda 158680000 3173600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22553e+03 1.18483e+04 2.28886e+01 6.58100e+01 -8.97602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39148e+04 -1.50662e+04 -1.23579e+05 3.04296e+04 -9.31491e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -6.38287e+01 1.93979e-04 DD step 158684999 load imb.: force 28.6% Step Time Lambda 158685000 3173700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93800e+03 1.18732e+04 1.52643e+01 5.74695e+01 -8.89242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37499e+04 -1.49323e+04 -1.22722e+05 3.07451e+04 -9.19773e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 -8.85427e+01 1.91603e-04 DD step 158689999 load imb.: force 18.9% Step Time Lambda 158690000 3173800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96058e+03 1.16721e+04 5.02321e+00 6.01199e+01 -8.93054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34231e+04 -1.49786e+04 -1.23009e+05 3.06924e+04 -9.23169e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 -9.74291e+01 1.96220e-04 DD step 158694999 load imb.: force 22.6% Step Time Lambda 158695000 3173900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29080e+03 1.21260e+04 2.67157e+01 5.01041e+01 -8.98853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44442e+04 -1.50653e+04 -1.23901e+05 3.06032e+04 -9.32981e+04 Temperature Pressure (bar) Constr. rmsd 2.99731e+02 7.83561e+01 1.91010e-04 DD step 158699999 load imb.: force 21.1% Step Time Lambda 158700000 3174000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99984e+03 1.20518e+04 1.95123e+01 6.51311e+01 -8.92012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37511e+04 -1.50764e+04 -1.22892e+05 3.03190e+04 -9.25734e+04 Temperature Pressure (bar) Constr. rmsd 2.96948e+02 -2.06341e+01 1.88402e-04 DD step 158704999 load imb.: force 20.6% Step Time Lambda 158705000 3174100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22535e+03 1.17739e+04 2.45435e+01 3.62679e+01 -8.93851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38017e+04 -1.50709e+04 -1.23198e+05 3.04524e+04 -9.27453e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 -3.17941e+01 1.93792e-04 DD step 158709999 load imb.: force 20.0% Step Time Lambda 158710000 3174200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05502e+03 1.18359e+04 3.27577e+01 4.47242e+01 -8.96907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40601e+04 -1.49961e+04 -1.23778e+05 3.06579e+04 -9.31204e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 3.57915e-01 1.88813e-04 DD step 158714999 load imb.: force 23.1% Step Time Lambda 158715000 3174300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30544e+03 1.18771e+04 2.04353e+01 6.13627e+01 -8.95563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33793e+04 -1.50455e+04 -1.22717e+05 3.07157e+04 -9.20011e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 1.59345e+00 1.92359e-04 DD step 158719999 load imb.: force 24.5% Step Time Lambda 158720000 3174400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05701e+03 1.19021e+04 3.36351e+01 5.82718e+01 -8.93159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44612e+04 -1.51356e+04 -1.23862e+05 3.08891e+04 -9.29726e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 -7.42436e+01 1.95992e-04 DD step 158724999 load imb.: force 22.0% Step Time Lambda 158725000 3174500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09380e+03 1.18858e+04 1.94605e+01 4.26630e+01 -8.94747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39843e+04 -1.51515e+04 -1.23569e+05 3.05415e+04 -9.30272e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 -1.23225e+02 1.96298e-04 DD step 158729999 load imb.: force 22.6% Step Time Lambda 158730000 3174600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09808e+03 1.19249e+04 1.97402e+01 5.17629e+01 -8.89393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48320e+04 -1.50833e+04 -1.23760e+05 3.10426e+04 -9.27175e+04 Temperature Pressure (bar) Constr. rmsd 3.04034e+02 5.70767e+01 1.98003e-04 DD step 158734999 load imb.: force 24.0% Step Time Lambda 158735000 3174700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17411e+03 1.18628e+04 2.14063e+01 7.39208e+01 -8.94629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36220e+04 -1.48802e+04 -1.22833e+05 3.08738e+04 -9.19590e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 2.77860e+01 2.10475e-04 DD step 158739999 load imb.: force 23.2% Step Time Lambda 158740000 3174800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13772e+03 1.17970e+04 2.55955e+01 5.57569e+01 -8.94414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35453e+04 -1.48316e+04 -1.22802e+05 3.05889e+04 -9.22132e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -3.89008e+01 1.90175e-04 DD step 158744999 load imb.: force 23.4% Step Time Lambda 158745000 3174900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23007e+03 1.20131e+04 1.80064e+01 3.33363e+01 -9.00031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38343e+04 -1.51781e+04 -1.23721e+05 3.08985e+04 -9.28225e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 4.29278e+01 2.06212e-04 DD step 158749999 load imb.: force 21.1% Step Time Lambda 158750000 3175000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01970e+03 1.16575e+04 2.95556e+01 5.29975e+01 -8.90969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36047e+04 -1.49858e+04 -1.22928e+05 3.07488e+04 -9.21789e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 9.28830e+01 1.93725e-04 DD step 158754999 load imb.: force 23.1% Step Time Lambda 158755000 3175100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94265e+03 1.18270e+04 2.04608e+01 6.89831e+01 -9.00102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40440e+04 -1.50055e+04 -1.24201e+05 3.08398e+04 -9.33608e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 -3.05387e+01 2.00358e-04 DD step 158759999 load imb.: force 23.3% Step Time Lambda 158760000 3175200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06135e+03 1.19006e+04 1.98148e+01 6.96590e+01 -8.91928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47099e+04 -1.50724e+04 -1.23924e+05 3.07646e+04 -9.31591e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 -5.81451e+01 1.92240e-04 DD step 158764999 load imb.: force 26.9% Step Time Lambda 158765000 3175300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90817e+03 1.19998e+04 1.86689e+01 6.28545e+01 -8.93695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43015e+04 -1.50285e+04 -1.23710e+05 3.03836e+04 -9.33264e+04 Temperature Pressure (bar) Constr. rmsd 2.97580e+02 3.95331e+01 1.96220e-04 DD step 158769999 load imb.: force 20.6% Step Time Lambda 158770000 3175400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15046e+03 1.18673e+04 1.70317e+01 7.49744e+01 -8.96938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37326e+04 -1.50233e+04 -1.23340e+05 3.05778e+04 -9.27622e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 5.55061e+01 1.96655e-04 DD step 158774999 load imb.: force 21.6% Step Time Lambda 158775000 3175500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13463e+03 1.19754e+04 1.52860e+01 5.51696e+01 -8.90599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38525e+04 -1.49896e+04 -1.22721e+05 3.05076e+04 -9.22139e+04 Temperature Pressure (bar) Constr. rmsd 2.98795e+02 -4.36958e+01 1.90591e-04 DD step 158779999 load imb.: force 18.6% Step Time Lambda 158780000 3175600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05796e+03 1.19630e+04 2.24861e+01 5.03882e+01 -8.94353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38739e+04 -1.49004e+04 -1.23116e+05 3.07455e+04 -9.23703e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 -3.91353e+01 2.01005e-04 DD step 158784999 load imb.: force 22.2% Step Time Lambda 158785000 3175700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97709e+03 1.18004e+04 2.25725e+01 5.67252e+01 -8.98193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38133e+04 -1.50044e+04 -1.23780e+05 3.08736e+04 -9.29065e+04 Temperature Pressure (bar) Constr. rmsd 3.02380e+02 3.75437e+00 1.94372e-04 DD step 158789999 load imb.: force 25.1% Step Time Lambda 158790000 3175800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09290e+03 1.19687e+04 1.36712e+01 7.38576e+01 -8.96501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39959e+04 -1.50989e+04 -1.23596e+05 3.06318e+04 -9.29640e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -5.68321e+01 1.98975e-04 DD step 158794999 load imb.: force 20.9% Step Time Lambda 158795000 3175900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38722e+03 1.21510e+04 3.22696e+01 5.90078e+01 -8.94138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.53601e+04 -1.23607e+05 3.05490e+04 -9.30575e+04 Temperature Pressure (bar) Constr. rmsd 2.99200e+02 -4.63110e+01 1.97644e-04 DD step 158799999 load imb.: force 20.5% Step Time Lambda 158800000 3176000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91886e+03 1.19148e+04 2.50803e+01 5.34666e+01 -8.89457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42059e+04 -1.50536e+04 -1.23293e+05 3.08963e+04 -9.23967e+04 Temperature Pressure (bar) Constr. rmsd 3.02602e+02 -4.82270e+01 2.09479e-04 DD step 158804999 load imb.: force 22.1% Step Time Lambda 158805000 3176100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15560e+03 1.18750e+04 1.60441e+01 5.32289e+01 -8.92694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39432e+04 -1.49962e+04 -1.23109e+05 3.07507e+04 -9.23582e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 -1.12968e+01 2.17334e-04 DD step 158809999 load imb.: force 20.2% Step Time Lambda 158810000 3176200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84752e+03 1.19066e+04 2.02181e+01 7.26179e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41222e+04 -1.50260e+04 -1.23646e+05 3.08609e+04 -9.27854e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 -5.03072e+00 2.06056e-04 DD step 158814999 load imb.: force 25.7% Step Time Lambda 158815000 3176300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95219e+03 1.18965e+04 2.07915e+01 5.20896e+01 -9.01074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34369e+04 -1.49744e+04 -1.23597e+05 3.03839e+04 -9.32133e+04 Temperature Pressure (bar) Constr. rmsd 2.97583e+02 4.48518e+01 1.94320e-04 DD step 158819999 load imb.: force 21.1% Step Time Lambda 158820000 3176400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97597e+03 1.19828e+04 1.54422e+01 4.79406e+01 -8.87882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40219e+04 -1.50853e+04 -1.22873e+05 3.08887e+04 -9.19845e+04 Temperature Pressure (bar) Constr. rmsd 3.02527e+02 2.99517e+01 1.98710e-04 DD step 158824999 load imb.: force 28.6% Step Time Lambda 158825000 3176500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23934e+03 1.18055e+04 1.83931e+01 7.67208e+01 -8.99093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32602e+04 -1.49183e+04 -1.22948e+05 3.01393e+04 -9.28086e+04 Temperature Pressure (bar) Constr. rmsd 2.95187e+02 8.15278e+01 2.14153e-04 DD step 158829999 load imb.: force 22.2% Step Time Lambda 158830000 3176600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25006e+03 1.20138e+04 2.57161e+01 6.66243e+01 -8.96260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39895e+04 -1.51328e+04 -1.23392e+05 3.06353e+04 -9.27569e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 9.25132e+01 2.05652e-04 DD step 158834999 load imb.: force 23.8% Step Time Lambda 158835000 3176700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09871e+03 1.18029e+04 1.05011e+01 5.40771e+01 -8.93642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39254e+04 -1.49175e+04 -1.23241e+05 3.04861e+04 -9.27549e+04 Temperature Pressure (bar) Constr. rmsd 2.98584e+02 1.83948e+01 1.90279e-04 DD step 158839999 load imb.: force 21.5% Step Time Lambda 158840000 3176800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17280e+03 1.19905e+04 3.30674e+01 7.34128e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48912e+04 -1.51395e+04 -1.23953e+05 3.09163e+04 -9.30364e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 1.00540e+02 1.92886e-04 DD step 158844999 load imb.: force 27.3% Step Time Lambda 158845000 3176900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01032e+03 1.17717e+04 1.53050e+01 5.59857e+01 -8.94785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42447e+04 -1.49824e+04 -1.23852e+05 3.07142e+04 -9.31381e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 6.78880e+01 1.98271e-04 DD step 158849999 load imb.: force 20.2% Step Time Lambda 158850000 3177000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97122e+03 1.20424e+04 2.28506e+01 7.92592e+01 -8.89927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41768e+04 -1.51107e+04 -1.23164e+05 3.09652e+04 -9.21992e+04 Temperature Pressure (bar) Constr. rmsd 3.03276e+02 9.23654e+01 2.05596e-04 DD step 158854999 load imb.: force 26.7% Step Time Lambda 158855000 3177100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04447e+03 1.19322e+04 3.00751e+01 7.69588e+01 -8.97650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35385e+04 -1.50832e+04 -1.23303e+05 3.03991e+04 -9.29040e+04 Temperature Pressure (bar) Constr. rmsd 2.97732e+02 -5.52278e+01 2.01632e-04 DD step 158859999 load imb.: force 24.2% Step Time Lambda 158860000 3177200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18942e+03 1.18060e+04 2.05600e+01 6.73794e+01 -8.91172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39863e+04 -1.51460e+04 -1.23166e+05 3.09823e+04 -9.21838e+04 Temperature Pressure (bar) Constr. rmsd 3.03444e+02 -1.13295e+00 2.05272e-04 DD step 158864999 load imb.: force 24.0% Step Time Lambda 158865000 3177300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11636e+03 1.17353e+04 2.04156e+01 4.10466e+01 -8.93467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34822e+04 -1.49429e+04 -1.22859e+05 3.05120e+04 -9.23466e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 -1.05818e+01 1.91065e-04 DD step 158869999 load imb.: force 25.5% Step Time Lambda 158870000 3177400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00359e+03 1.19926e+04 1.75821e+01 6.96575e+01 -8.92330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41871e+04 -1.50128e+04 -1.23350e+05 3.05802e+04 -9.27694e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 4.58155e+00 2.07184e-04 DD step 158874999 load imb.: force 24.7% Step Time Lambda 158875000 3177500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09225e+03 1.19033e+04 2.95820e+01 6.06511e+01 -8.89759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39948e+04 -1.50857e+04 -1.22971e+05 3.04909e+04 -9.24797e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 -6.66491e+01 1.95995e-04 DD step 158879999 load imb.: force 23.8% Step Time Lambda 158880000 3177600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00892e+03 1.19037e+04 1.44855e+01 4.99143e+01 -8.92634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41034e+04 -1.50333e+04 -1.23423e+05 3.06046e+04 -9.28185e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 1.05580e+01 2.05891e-04 DD step 158884999 load imb.: force 19.2% Step Time Lambda 158885000 3177700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05915e+03 1.18650e+04 1.88604e+01 6.61990e+01 -8.91558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41191e+04 -1.50591e+04 -1.23325e+05 3.05302e+04 -9.27946e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 -1.59247e+01 1.94132e-04 DD step 158889999 load imb.: force 20.4% Step Time Lambda 158890000 3177800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99527e+03 1.19591e+04 2.69372e+01 8.83780e+01 -8.92953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40468e+04 -1.50375e+04 -1.23310e+05 3.04768e+04 -9.28332e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 3.63212e+01 1.98260e-04 DD step 158894999 load imb.: force 20.4% Step Time Lambda 158895000 3177900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06291e+03 1.17933e+04 2.47291e+01 5.39573e+01 -8.89664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36069e+04 -1.49358e+04 -1.22574e+05 3.10832e+04 -9.14909e+04 Temperature Pressure (bar) Constr. rmsd 3.04433e+02 3.30804e+01 2.05144e-04 DD step 158899999 load imb.: force 22.5% Step Time Lambda 158900000 3178000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14648e+03 1.20301e+04 3.09677e+01 3.54874e+01 -8.94016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43625e+04 -1.52203e+04 -1.23741e+05 3.05698e+04 -9.31717e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 1.73791e+01 1.98804e-04 DD step 158904999 load imb.: force 20.0% Step Time Lambda 158905000 3178100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03921e+03 1.15932e+04 2.33531e+01 6.40772e+01 -8.94862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35561e+04 -1.49527e+04 -1.23275e+05 3.08366e+04 -9.24386e+04 Temperature Pressure (bar) Constr. rmsd 3.02017e+02 1.17617e+02 1.98551e-04 DD step 158909999 load imb.: force 21.6% Step Time Lambda 158910000 3178200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19226e+03 1.16676e+04 9.35848e+00 6.14245e+01 -8.89414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38622e+04 -1.50767e+04 -1.22950e+05 3.08875e+04 -9.20622e+04 Temperature Pressure (bar) Constr. rmsd 3.02515e+02 -3.46665e+01 1.95365e-04 DD step 158914999 load imb.: force 28.1% Step Time Lambda 158915000 3178300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11063e+03 1.17321e+04 3.88831e+01 5.86016e+01 -8.92289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35875e+04 -1.49446e+04 -1.22821e+05 3.02977e+04 -9.25231e+04 Temperature Pressure (bar) Constr. rmsd 2.96739e+02 7.64480e+00 1.87987e-04 DD step 158919999 load imb.: force 28.1% Step Time Lambda 158920000 3178400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02119e+03 1.17921e+04 1.83594e+01 6.76019e+01 -8.94618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40574e+04 -1.49843e+04 -1.23604e+05 3.06553e+04 -9.29490e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 4.30587e+01 1.99128e-04 DD step 158924999 load imb.: force 23.9% Step Time Lambda 158925000 3178500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16226e+03 1.19122e+04 2.40694e+01 6.69159e+01 -8.92003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36248e+04 -1.50175e+04 -1.22677e+05 3.02269e+04 -9.24502e+04 Temperature Pressure (bar) Constr. rmsd 2.96046e+02 -1.42021e+02 1.95638e-04 DD step 158929999 load imb.: force 21.2% Step Time Lambda 158930000 3178600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05220e+03 1.16711e+04 1.31615e+01 6.98164e+01 -8.90652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39877e+04 -1.49854e+04 -1.23232e+05 3.09387e+04 -9.22933e+04 Temperature Pressure (bar) Constr. rmsd 3.03017e+02 1.08107e+02 1.94736e-04 DD step 158934999 load imb.: force 26.8% Step Time Lambda 158935000 3178700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00668e+03 1.17813e+04 2.33114e+01 4.53130e+01 -9.00191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38764e+04 -1.50271e+04 -1.24066e+05 2.98920e+04 -9.41739e+04 Temperature Pressure (bar) Constr. rmsd 2.92766e+02 3.83069e+01 1.92477e-04 DD step 158939999 load imb.: force 24.5% Step Time Lambda 158940000 3178800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02884e+03 1.18728e+04 2.23626e+01 4.69571e+01 -8.91597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40973e+04 -1.49100e+04 -1.23196e+05 3.07148e+04 -9.24813e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 -5.14566e+01 1.92655e-04 DD step 158944999 load imb.: force 22.2% Step Time Lambda 158945000 3178900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96739e+03 1.17319e+04 2.97692e+01 5.22900e+01 -8.92159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39940e+04 -1.49091e+04 -1.23338e+05 3.05741e+04 -9.27635e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 4.79661e+01 1.88154e-04 DD step 158949999 load imb.: force 22.5% Step Time Lambda 158950000 3179000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97198e+03 1.17915e+04 3.31447e+01 3.33590e+01 -8.91301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37540e+04 -1.49322e+04 -1.22986e+05 3.02600e+04 -9.27264e+04 Temperature Pressure (bar) Constr. rmsd 2.96369e+02 1.55587e+01 1.84802e-04 DD step 158954999 load imb.: force 19.3% Step Time Lambda 158955000 3179100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10070e+03 1.19078e+04 2.52535e+01 6.67779e+01 -8.99858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41272e+04 -1.49856e+04 -1.23998e+05 3.05275e+04 -9.34707e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 4.44986e+00 1.93527e-04 DD step 158959999 load imb.: force 23.9% Step Time Lambda 158960000 3179200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10523e+03 1.19339e+04 2.34250e+01 5.89508e+01 -8.96575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38266e+04 -1.51104e+04 -1.23473e+05 3.05019e+04 -9.29711e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 3.61582e+00 1.80718e-04 DD step 158964999 load imb.: force 22.8% Step Time Lambda 158965000 3179300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04775e+03 1.21385e+04 1.53254e+01 4.72511e+01 -8.97524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43117e+04 -1.51435e+04 -1.23959e+05 3.11120e+04 -9.28467e+04 Temperature Pressure (bar) Constr. rmsd 3.04715e+02 -2.02341e+01 1.90949e-04 DD step 158969999 load imb.: force 21.1% Step Time Lambda 158970000 3179400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02945e+03 1.17895e+04 2.11634e+01 4.20018e+01 -8.95037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40219e+04 -1.50601e+04 -1.23704e+05 3.06473e+04 -9.30562e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 7.78919e-01 2.09230e-04 DD step 158974999 load imb.: force 20.0% Step Time Lambda 158975000 3179500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16738e+03 1.18504e+04 2.62736e+01 5.90152e+01 -8.93453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37018e+04 -1.50334e+04 -1.22977e+05 3.07866e+04 -9.21907e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -6.08779e+01 1.97222e-04 DD step 158979999 load imb.: force 21.5% Step Time Lambda 158980000 3179600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94814e+03 1.18169e+04 3.02755e+01 5.74125e+01 -8.95914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40319e+04 -1.50767e+04 -1.23847e+05 3.02764e+04 -9.35708e+04 Temperature Pressure (bar) Constr. rmsd 2.96531e+02 -2.20578e+01 1.81040e-04 DD step 158984999 load imb.: force 23.8% Step Time Lambda 158985000 3179700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15574e+03 1.17210e+04 2.57685e+01 6.16199e+01 -8.95259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35495e+04 -1.50771e+04 -1.23188e+05 3.03576e+04 -9.28308e+04 Temperature Pressure (bar) Constr. rmsd 2.97325e+02 -6.39170e+01 1.88943e-04 DD step 158989999 load imb.: force 23.7% Step Time Lambda 158990000 3179800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97780e+03 1.17998e+04 3.05441e+01 4.92144e+01 -8.99737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37066e+04 -1.50067e+04 -1.23829e+05 3.06719e+04 -9.31576e+04 Temperature Pressure (bar) Constr. rmsd 3.00404e+02 -6.94186e+01 2.00335e-04 DD step 158994999 load imb.: force 20.9% Step Time Lambda 158995000 3179900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14323e+03 1.19373e+04 1.79571e+01 6.29050e+01 -8.92384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41717e+04 -1.50451e+04 -1.23294e+05 3.03919e+04 -9.29019e+04 Temperature Pressure (bar) Constr. rmsd 2.97661e+02 -1.59825e+00 1.89779e-04 DD step 158999999 load imb.: force 23.7% Step Time Lambda 159000000 3180000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12878e+03 1.19988e+04 1.13532e+01 8.08384e+01 -8.93463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42735e+04 -1.50349e+04 -1.23435e+05 3.09702e+04 -9.24648e+04 Temperature Pressure (bar) Constr. rmsd 3.03325e+02 2.27708e+00 1.96861e-04 DD step 159004999 load imb.: force 21.5% Step Time Lambda 159005000 3180100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16247e+03 1.19895e+04 1.78610e+01 7.40896e+01 -8.97121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46549e+04 -1.51704e+04 -1.24294e+05 3.00146e+04 -9.42789e+04 Temperature Pressure (bar) Constr. rmsd 2.93967e+02 2.99963e+01 1.93639e-04 DD step 159009999 load imb.: force 22.4% Step Time Lambda 159010000 3180200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01600e+03 1.18400e+04 1.32220e+01 5.91491e+01 -8.92243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42612e+04 -1.49079e+04 -1.23465e+05 3.08546e+04 -9.26104e+04 Temperature Pressure (bar) Constr. rmsd 3.02193e+02 9.33260e+01 2.05223e-04 DD step 159014999 load imb.: force 20.9% Step Time Lambda 159015000 3180300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13834e+03 1.19493e+04 1.88226e+01 5.96170e+01 -8.94442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41231e+04 -1.49767e+04 -1.23378e+05 3.02679e+04 -9.31100e+04 Temperature Pressure (bar) Constr. rmsd 2.96447e+02 4.66550e+01 1.94115e-04 DD step 159019999 load imb.: force 20.7% Step Time Lambda 159020000 3180400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14457e+03 1.18715e+04 9.77395e+00 5.09203e+01 -8.95694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33280e+04 -1.50100e+04 -1.22831e+05 3.07910e+04 -9.20396e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 1.15958e+01 2.01965e-04 DD step 159024999 load imb.: force 23.5% Step Time Lambda 159025000 3180500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97494e+03 1.21224e+04 1.50959e+01 5.27626e+01 -8.91232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41734e+04 -1.50227e+04 -1.23154e+05 3.08422e+04 -9.23120e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 1.64617e+01 1.97193e-04 DD step 159029999 load imb.: force 19.4% Step Time Lambda 159030000 3180600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94073e+03 1.17211e+04 2.78520e+01 5.33369e+01 -8.92915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43678e+04 -1.48281e+04 -1.23744e+05 3.04832e+04 -9.32613e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 5.63640e+01 2.03364e-04 DD step 159034999 load imb.: force 19.9% Step Time Lambda 159035000 3180700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98152e+03 1.19437e+04 2.39410e+01 4.90559e+01 -8.93939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38094e+04 -1.49375e+04 -1.23143e+05 3.08124e+04 -9.23302e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 -4.32921e+01 2.01838e-04 DD step 159039999 load imb.: force 21.7% Step Time Lambda 159040000 3180800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33371e+03 1.18158e+04 2.30301e+01 5.34993e+01 -8.91180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36846e+04 -1.49835e+04 -1.22560e+05 3.09156e+04 -9.16446e+04 Temperature Pressure (bar) Constr. rmsd 3.02791e+02 8.44303e+01 1.98639e-04 DD step 159044999 load imb.: force 22.0% Step Time Lambda 159045000 3180900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14157e+03 1.20103e+04 2.28115e+01 4.65855e+01 -8.92448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46666e+04 -1.50771e+04 -1.23767e+05 3.04083e+04 -9.33589e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 -7.55970e+00 1.84318e-04 DD step 159049999 load imb.: force 22.3% Step Time Lambda 159050000 3181000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11778e+03 1.18888e+04 2.27605e+01 5.77713e+01 -8.91472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38643e+04 -1.50184e+04 -1.22943e+05 3.10101e+04 -9.19328e+04 Temperature Pressure (bar) Constr. rmsd 3.03716e+02 9.29503e+01 1.93176e-04 DD step 159054999 load imb.: force 23.6% Step Time Lambda 159055000 3181100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01489e+03 1.18501e+04 1.97577e+01 5.68813e+01 -8.91090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39475e+04 -1.49947e+04 -1.23110e+05 3.04119e+04 -9.26977e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 -2.71396e+01 1.84340e-04 DD step 159059999 load imb.: force 21.3% Step Time Lambda 159060000 3181200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06059e+03 1.18768e+04 1.26905e+01 5.52356e+01 -8.91966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41059e+04 -1.50732e+04 -1.23370e+05 3.07918e+04 -9.25786e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 -2.26080e+01 1.87029e-04 DD step 159064999 load imb.: force 21.7% Step Time Lambda 159065000 3181300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09193e+03 1.21173e+04 2.10833e+01 5.04539e+01 -8.93151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42448e+04 -1.51948e+04 -1.23474e+05 3.08310e+04 -9.26430e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 -6.25791e+00 1.97858e-04 DD step 159069999 load imb.: force 31.8% Step Time Lambda 159070000 3181400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87575e+03 1.18194e+04 1.84964e+01 6.78029e+01 -8.93868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35001e+04 -1.49417e+04 -1.23047e+05 3.08978e+04 -9.21493e+04 Temperature Pressure (bar) Constr. rmsd 3.02617e+02 -4.00494e+01 2.01620e-04 DD step 159074999 load imb.: force 19.9% Step Time Lambda 159075000 3181500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01200e+03 1.19430e+04 1.30625e+01 5.07952e+01 -8.94547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41540e+04 -1.49740e+04 -1.23564e+05 3.05832e+04 -9.29807e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 -7.53012e+00 1.90885e-04 DD step 159079999 load imb.: force 23.0% Step Time Lambda 159080000 3181600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74839e+03 1.19535e+04 1.86240e+01 5.41546e+01 -8.96736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43489e+04 -1.50249e+04 -1.24273e+05 3.07510e+04 -9.35218e+04 Temperature Pressure (bar) Constr. rmsd 3.01178e+02 -1.37628e+01 1.98126e-04 DD step 159084999 load imb.: force 26.6% Step Time Lambda 159085000 3181700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04655e+03 1.19652e+04 1.38107e+01 3.82685e+01 -8.88780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40969e+04 -1.50276e+04 -1.22939e+05 3.11198e+04 -9.18189e+04 Temperature Pressure (bar) Constr. rmsd 3.04791e+02 -2.72164e+01 2.03117e-04 DD step 159089999 load imb.: force 23.6% Step Time Lambda 159090000 3181800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13658e+03 1.19306e+04 1.93944e+01 5.81906e+01 -8.88517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43086e+04 -1.51119e+04 -1.23128e+05 3.05499e+04 -9.25776e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 2.86804e+01 1.97840e-04 DD step 159094999 load imb.: force 22.6% Step Time Lambda 159095000 3181900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15481e+03 1.17198e+04 1.97633e+01 8.91602e+01 -8.92796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36813e+04 -1.49203e+04 -1.22898e+05 3.10705e+04 -9.18271e+04 Temperature Pressure (bar) Constr. rmsd 3.04308e+02 6.98046e+01 2.01629e-04 DD step 159099999 load imb.: force 20.8% Step Time Lambda 159100000 3182000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96169e+03 1.20030e+04 9.29435e+00 5.86337e+01 -8.90052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46220e+04 -1.51856e+04 -1.23780e+05 3.03429e+04 -9.34372e+04 Temperature Pressure (bar) Constr. rmsd 2.97182e+02 -1.09107e+01 1.92073e-04 DD step 159104999 load imb.: force 22.3% Step Time Lambda 159105000 3182100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27225e+03 1.18331e+04 2.44939e+01 7.17003e+01 -8.97405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40021e+04 -1.51145e+04 -1.23656e+05 3.05660e+04 -9.30896e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 1.01225e+01 1.90867e-04 DD step 159109999 load imb.: force 24.9% Step Time Lambda 159110000 3182200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21954e+03 1.19298e+04 1.99005e+01 5.57656e+01 -8.96677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36057e+04 -1.51457e+04 -1.23194e+05 3.06994e+04 -9.24946e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 -1.08098e+02 1.97066e-04 DD step 159114999 load imb.: force 21.4% Step Time Lambda 159115000 3182300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20339e+03 1.19216e+04 1.79221e+01 3.31393e+01 -8.97264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42825e+04 -1.51271e+04 -1.23960e+05 3.04497e+04 -9.35102e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 -1.79279e+01 1.94309e-04 DD step 159119999 load imb.: force 21.2% Step Time Lambda 159120000 3182400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14052e+03 1.19496e+04 1.10912e+01 5.58889e+01 -8.93281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39574e+04 -1.49336e+04 -1.23062e+05 3.05017e+04 -9.25603e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 -2.74843e+01 1.98872e-04 Writing checkpoint, step 159124005 at Tue Apr 7 03:19:14 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Tue Apr 7 08:51:06 2015 Host: nid01087 pid: 27332 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 897 898 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 891 897 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.55 nm Y 3.10 nm Z 3.22 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.552 nm atoms separated by up to 5 constraints (-rcon) 1.552 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.77 Y 0.39 Z 0.37 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 159124005: 134 157 155 136 131 156 168 132 137 146 161 137 140 149 149 134 135 157 151 134 137 157 157 136 132 152 149 135 131 157 148 142 Grid: 4 x 5 x 5 cells Initial temperature: 301.115 K Started mdrun on node 0 Tue Apr 7 08:51:06 2015 Step Time Lambda 159124005 3182480.10000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08880e+03 1.19022e+04 1.53683e+01 5.77031e+01 -8.97118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40037e+04 -1.49501e+04 -1.23602e+05 3.07504e+04 -9.28513e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 -4.52500e+01 0.00000e+00 DD step 159124009 load imb.: force 20.2% DD step 159124999 load imb.: force 21.9% Step Time Lambda 159125000 3182500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11168e+03 1.20776e+04 9.57487e+00 7.64360e+01 -8.89595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41473e+04 -1.50402e+04 -1.22872e+05 3.01349e+04 -9.27368e+04 Temperature Pressure (bar) Constr. rmsd 2.95145e+02 8.87689e+01 1.90964e-04 DD step 159129999 load imb.: force 22.0% Step Time Lambda 159130000 3182600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95143e+03 1.17852e+04 1.37611e+01 6.41965e+01 -8.94140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43995e+04 -1.50083e+04 -1.24007e+05 3.03117e+04 -9.36955e+04 Temperature Pressure (bar) Constr. rmsd 2.96876e+02 -1.13028e+01 1.91329e-04 DD step 159134999 load imb.: force 20.7% Step Time Lambda 159135000 3182700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26692e+03 1.19257e+04 1.30416e+01 4.40636e+01 -8.85366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43892e+04 -1.52253e+04 -1.22901e+05 3.09521e+04 -9.19492e+04 Temperature Pressure (bar) Constr. rmsd 3.03148e+02 6.37996e+01 1.99201e-04 DD step 159139999 load imb.: force 22.3% Step Time Lambda 159140000 3182800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94737e+03 1.19200e+04 1.69339e+01 5.69263e+01 -8.91351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.50694e+04 -1.23314e+05 3.06497e+04 -9.26639e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 4.34588e+01 1.85703e-04 DD step 159144999 load imb.: force 23.1% Step Time Lambda 159145000 3182900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03176e+03 1.20469e+04 3.68508e+01 4.96405e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41074e+04 -1.50725e+04 -1.23206e+05 3.09058e+04 -9.23007e+04 Temperature Pressure (bar) Constr. rmsd 3.02695e+02 -7.92754e+01 2.02680e-04 DD step 159149999 load imb.: force 22.5% Step Time Lambda 159150000 3183000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17549e+03 1.19959e+04 9.83052e+00 8.03691e+01 -8.92544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46944e+04 -1.50960e+04 -1.23783e+05 3.06967e+04 -9.30865e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 1.06047e+02 2.03558e-04 DD step 159154999 load imb.: force 21.8% Step Time Lambda 159155000 3183100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92721e+03 1.18063e+04 1.92736e+01 3.95350e+01 -8.90932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35668e+04 -1.49745e+04 -1.22842e+05 3.08525e+04 -9.19897e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 -4.00839e+01 2.11575e-04 DD step 159159999 load imb.: force 23.2% Step Time Lambda 159160000 3183200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95945e+03 1.17590e+04 1.10487e+01 5.13182e+01 -8.92204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36112e+04 -1.49514e+04 -1.23002e+05 3.10971e+04 -9.19051e+04 Temperature Pressure (bar) Constr. rmsd 3.04568e+02 2.64525e+01 2.01346e-04 DD step 159164999 load imb.: force 22.0% Step Time Lambda 159165000 3183300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12141e+03 1.19020e+04 1.52751e+01 4.76749e+01 -8.95324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42328e+04 -1.50462e+04 -1.23725e+05 3.12542e+04 -9.24708e+04 Temperature Pressure (bar) Constr. rmsd 3.06107e+02 5.49636e+01 2.03426e-04 DD step 159169999 load imb.: force 21.0% Step Time Lambda 159170000 3183400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00999e+03 1.19065e+04 3.02597e+01 4.73971e+01 -8.90694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31700e+04 -1.50062e+04 -1.22251e+05 3.12741e+04 -9.09774e+04 Temperature Pressure (bar) Constr. rmsd 3.06302e+02 9.94443e+01 2.02011e-04 DD step 159174999 load imb.: force 23.9% Step Time Lambda 159175000 3183500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14338e+03 1.18964e+04 2.01070e+01 5.85145e+01 -8.91343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40590e+04 -1.50789e+04 -1.23154e+05 3.00878e+04 -9.30660e+04 Temperature Pressure (bar) Constr. rmsd 2.94684e+02 -2.25229e+01 1.85770e-04 DD step 159179999 load imb.: force 20.9% Step Time Lambda 159180000 3183600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07331e+03 1.18807e+04 1.74841e+01 5.60129e+01 -8.89862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37165e+04 -1.50699e+04 -1.22745e+05 3.03362e+04 -9.24088e+04 Temperature Pressure (bar) Constr. rmsd 2.97116e+02 -1.76197e+01 1.92426e-04 DD step 159184999 load imb.: force 25.2% Step Time Lambda 159185000 3183700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89698e+03 1.20221e+04 1.24184e+01 7.04536e+01 -8.90992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39608e+04 -1.52298e+04 -1.23288e+05 3.07675e+04 -9.25203e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 -2.99756e+01 2.05417e-04 DD step 159189999 load imb.: force 22.1% Step Time Lambda 159190000 3183800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91263e+03 1.20176e+04 9.17778e+00 8.27140e+01 -8.93159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42433e+04 -1.50906e+04 -1.23628e+05 3.03925e+04 -9.32353e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 -4.32801e+01 2.06138e-04 DD step 159194999 load imb.: force 22.8% Step Time Lambda 159195000 3183900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05570e+03 1.18360e+04 1.85798e+01 5.90129e+01 -8.88731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43755e+04 -1.50983e+04 -1.23378e+05 3.05228e+04 -9.28548e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 -1.41561e+01 1.84673e-04 DD step 159199999 load imb.: force 18.0% Step Time Lambda 159200000 3184000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16542e+03 1.19754e+04 1.32113e+01 7.49156e+01 -8.90725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40945e+04 -1.49908e+04 -1.22929e+05 3.11101e+04 -9.18188e+04 Temperature Pressure (bar) Constr. rmsd 3.04695e+02 -2.82367e+01 1.89861e-04 DD step 159204999 load imb.: force 23.9% Step Time Lambda 159205000 3184100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96160e+03 1.17000e+04 3.02029e+01 6.08854e+01 -8.92684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35989e+04 -1.48277e+04 -1.22942e+05 3.07123e+04 -9.22300e+04 Temperature Pressure (bar) Constr. rmsd 3.00800e+02 2.85521e+01 1.85482e-04 DD step 159209999 load imb.: force 19.7% Step Time Lambda 159210000 3184200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98084e+03 1.20084e+04 1.05980e+01 5.43434e+01 -8.88057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48164e+04 -1.51317e+04 -1.23700e+05 3.03031e+04 -9.33965e+04 Temperature Pressure (bar) Constr. rmsd 2.96791e+02 -2.30712e+01 1.94255e-04 DD step 159214999 load imb.: force 23.5% Step Time Lambda 159215000 3184300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09381e+03 1.18959e+04 1.76748e+01 6.50988e+01 -8.86636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42475e+04 -1.50815e+04 -1.22920e+05 3.06018e+04 -9.23182e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 1.36995e+02 1.99790e-04 DD step 159219999 load imb.: force 24.5% Step Time Lambda 159220000 3184400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98120e+03 1.20939e+04 1.83797e+01 5.84575e+01 -8.86294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48247e+04 -1.53131e+04 -1.23615e+05 3.09657e+04 -9.26496e+04 Temperature Pressure (bar) Constr. rmsd 3.03281e+02 4.24317e+01 1.87668e-04 DD step 159224999 load imb.: force 23.0% Step Time Lambda 159225000 3184500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70837e+03 1.19531e+04 2.57087e+01 7.69513e+01 -8.94631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37185e+04 -1.49504e+04 -1.23368e+05 3.08177e+04 -9.25503e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 1.12063e+01 2.04875e-04 DD step 159229999 load imb.: force 21.3% Step Time Lambda 159230000 3184600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88578e+03 1.19482e+04 1.55016e+01 4.27993e+01 -8.92620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40024e+04 -1.49385e+04 -1.23311e+05 3.09194e+04 -9.23912e+04 Temperature Pressure (bar) Constr. rmsd 3.02828e+02 -1.29973e+01 1.95690e-04 DD step 159234999 load imb.: force 22.6% Step Time Lambda 159235000 3184700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08975e+03 1.15223e+04 1.15653e+01 4.37241e+01 -8.90064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31312e+04 -1.47849e+04 -1.22255e+05 3.07011e+04 -9.15542e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -1.82285e+01 2.00489e-04 DD step 159239999 load imb.: force 23.1% Step Time Lambda 159240000 3184800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04438e+03 1.19978e+04 2.02736e+01 6.19286e+01 -8.96565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42543e+04 -1.51160e+04 -1.23903e+05 3.06467e+04 -9.32558e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 4.51219e+01 1.93007e-04 DD step 159244999 load imb.: force 23.5% Step Time Lambda 159245000 3184900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19594e+03 1.19677e+04 1.63066e+01 8.27084e+01 -8.91247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44663e+04 -1.51809e+04 -1.23509e+05 3.03467e+04 -9.31624e+04 Temperature Pressure (bar) Constr. rmsd 2.97219e+02 1.07480e+02 1.92894e-04 DD step 159249999 load imb.: force 21.6% Step Time Lambda 159250000 3185000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92588e+03 1.21850e+04 3.38626e+01 5.70160e+01 -8.93298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41294e+04 -1.50669e+04 -1.23324e+05 3.08802e+04 -9.24442e+04 Temperature Pressure (bar) Constr. rmsd 3.02444e+02 -1.56185e+01 1.89535e-04 DD step 159254999 load imb.: force 21.2% Step Time Lambda 159255000 3185100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02422e+03 1.19655e+04 1.46838e+01 6.44405e+01 -8.91569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37941e+04 -1.50440e+04 -1.22926e+05 3.13434e+04 -9.15828e+04 Temperature Pressure (bar) Constr. rmsd 3.06980e+02 9.68207e+00 2.04504e-04 DD step 159259999 load imb.: force 23.3% Step Time Lambda 159260000 3185200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76327e+03 1.20650e+04 1.15746e+01 6.24840e+01 -8.87199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42605e+04 -1.50639e+04 -1.23142e+05 3.09760e+04 -9.21660e+04 Temperature Pressure (bar) Constr. rmsd 3.03382e+02 7.63593e+00 2.02382e-04 DD step 159264999 load imb.: force 22.6% Step Time Lambda 159265000 3185300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91566e+03 1.19967e+04 2.50687e+01 5.91836e+01 -8.91239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42683e+04 -1.50485e+04 -1.23444e+05 3.06417e+04 -9.28025e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 1.07463e+01 1.99686e-04 DD step 159269999 load imb.: force 21.4% Step Time Lambda 159270000 3185400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12673e+03 1.17876e+04 1.47136e+01 4.65803e+01 -8.91721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38953e+04 -1.49666e+04 -1.23058e+05 3.07448e+04 -9.23136e+04 Temperature Pressure (bar) Constr. rmsd 3.01118e+02 -5.48458e+01 2.05906e-04 DD step 159274999 load imb.: force 22.3% Step Time Lambda 159275000 3185500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09162e+03 1.20174e+04 1.62476e+01 6.72686e+01 -8.91828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41359e+04 -1.50019e+04 -1.23128e+05 3.06048e+04 -9.25232e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -1.29780e+02 2.01490e-04 DD step 159279999 load imb.: force 29.6% Step Time Lambda 159280000 3185600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01778e+03 1.20070e+04 2.24834e+01 6.15076e+01 -8.91096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41485e+04 -1.50523e+04 -1.23202e+05 3.08907e+04 -9.23109e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 1.09892e+02 2.07963e-04 DD step 159284999 load imb.: force 19.9% Step Time Lambda 159285000 3185700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88508e+03 1.17614e+04 1.97099e+01 5.75069e+01 -8.88126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36463e+04 -1.48933e+04 -1.22629e+05 3.10645e+04 -9.15640e+04 Temperature Pressure (bar) Constr. rmsd 3.04249e+02 -4.36961e+00 1.91340e-04 DD step 159289999 load imb.: force 21.9% Step Time Lambda 159290000 3185800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00904e+03 1.18923e+04 1.47326e+01 4.18961e+01 -8.90228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38891e+04 -1.48980e+04 -1.22852e+05 3.08196e+04 -9.20323e+04 Temperature Pressure (bar) Constr. rmsd 3.01851e+02 -1.34749e+01 1.98082e-04 DD step 159294999 load imb.: force 20.3% Step Time Lambda 159295000 3185900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07302e+03 1.18599e+04 2.78315e+01 8.32708e+01 -8.85853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32931e+04 -1.50357e+04 -1.21870e+05 3.07478e+04 -9.11223e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 2.62728e+01 1.85236e-04 DD step 159299999 load imb.: force 22.2% Step Time Lambda 159300000 3186000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07113e+03 1.16756e+04 2.18410e+01 6.38034e+01 -8.89804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37197e+04 -1.48984e+04 -1.22766e+05 3.02206e+04 -9.25454e+04 Temperature Pressure (bar) Constr. rmsd 2.95984e+02 -5.69112e+00 2.03003e-04 DD step 159304999 load imb.: force 21.2% Step Time Lambda 159305000 3186100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95968e+03 1.19441e+04 2.04281e+01 9.86702e+01 -8.94702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37897e+04 -1.49933e+04 -1.23230e+05 3.04750e+04 -9.27553e+04 Temperature Pressure (bar) Constr. rmsd 2.98475e+02 -9.39660e+01 1.92473e-04 DD step 159309999 load imb.: force 23.0% Step Time Lambda 159310000 3186200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89924e+03 1.19136e+04 1.57791e+01 6.19297e+01 -8.90650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39109e+04 -1.49966e+04 -1.23082e+05 3.05699e+04 -9.25119e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 -4.74063e+01 1.91287e-04 DD step 159314999 load imb.: force 23.4% Step Time Lambda 159315000 3186300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05503e+03 1.19484e+04 2.05760e+01 6.00002e+01 -8.92631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40419e+04 -1.50779e+04 -1.23299e+05 3.00741e+04 -9.32248e+04 Temperature Pressure (bar) Constr. rmsd 2.94549e+02 -1.89064e+01 1.86234e-04 DD step 159319999 load imb.: force 24.8% Step Time Lambda 159320000 3186400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18091e+03 1.17703e+04 8.02904e+00 6.46690e+01 -8.86583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36290e+04 -1.49463e+04 -1.22210e+05 3.05504e+04 -9.16593e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 2.28797e+00 2.06179e-04 DD step 159324999 load imb.: force 25.4% Step Time Lambda 159325000 3186500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18854e+03 1.18277e+04 2.06333e+01 5.31711e+01 -8.90694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34982e+04 -1.49716e+04 -1.22449e+05 3.14205e+04 -9.10286e+04 Temperature Pressure (bar) Constr. rmsd 3.07736e+02 -1.82066e+01 2.07325e-04 DD step 159329999 load imb.: force 23.3% Step Time Lambda 159330000 3186600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07611e+03 1.20407e+04 2.09840e+01 6.70987e+01 -8.90057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37525e+04 -1.49999e+04 -1.22553e+05 3.08477e+04 -9.17055e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -4.82100e+01 2.14350e-04 DD step 159334999 load imb.: force 19.0% Step Time Lambda 159335000 3186700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03788e+03 1.19647e+04 3.14619e+01 7.61959e+01 -8.90533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36790e+04 -1.49095e+04 -1.22532e+05 3.06020e+04 -9.19296e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 5.67911e+01 2.00780e-04 DD step 159339999 load imb.: force 24.1% Step Time Lambda 159340000 3186800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95413e+03 1.20973e+04 2.03575e+01 6.13487e+01 -8.87748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41790e+04 -1.50330e+04 -1.22854e+05 3.09128e+04 -9.19408e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 4.83330e+01 1.92192e-04 DD step 159344999 load imb.: force 22.8% Step Time Lambda 159345000 3186900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00847e+03 1.19792e+04 1.88609e+01 4.23328e+01 -8.92786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34171e+04 -1.49967e+04 -1.22644e+05 3.11166e+04 -9.15270e+04 Temperature Pressure (bar) Constr. rmsd 3.04760e+02 -7.76011e+01 2.06339e-04 DD step 159349999 load imb.: force 21.6% Step Time Lambda 159350000 3187000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09658e+03 1.19572e+04 1.83933e+01 5.68320e+01 -8.94225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43305e+04 -1.51606e+04 -1.23784e+05 3.08749e+04 -9.29096e+04 Temperature Pressure (bar) Constr. rmsd 3.02392e+02 1.77964e+02 2.05984e-04 DD step 159354999 load imb.: force 21.2% Step Time Lambda 159355000 3187100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98541e+03 1.19720e+04 1.59288e+01 6.42854e+01 -8.90819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47777e+04 -1.49284e+04 -1.23750e+05 3.04485e+04 -9.33019e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 1.00279e+02 1.95438e-04 DD step 159359999 load imb.: force 21.3% Step Time Lambda 159360000 3187200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18876e+03 1.21221e+04 1.45758e+01 5.86683e+01 -8.91631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38851e+04 -1.51637e+04 -1.22828e+05 3.03018e+04 -9.25260e+04 Temperature Pressure (bar) Constr. rmsd 2.96779e+02 -1.67296e+02 2.02778e-04 DD step 159364999 load imb.: force 21.8% Step Time Lambda 159365000 3187300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01455e+03 1.19652e+04 1.78865e+01 4.43841e+01 -8.87129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41441e+04 -1.51659e+04 -1.22981e+05 3.08994e+04 -9.20816e+04 Temperature Pressure (bar) Constr. rmsd 3.02632e+02 1.11598e+02 2.10580e-04 DD step 159369999 load imb.: force 24.6% Step Time Lambda 159370000 3187400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89459e+03 1.20828e+04 2.13354e+01 4.22779e+01 -8.89819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39205e+04 -1.50014e+04 -1.22863e+05 3.02509e+04 -9.26118e+04 Temperature Pressure (bar) Constr. rmsd 2.96280e+02 -9.12836e+01 1.98815e-04 DD step 159374999 load imb.: force 21.4% Step Time Lambda 159375000 3187500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94357e+03 1.20799e+04 1.07041e+01 4.83495e+01 -8.90801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46895e+04 -1.50464e+04 -1.23733e+05 3.06679e+04 -9.30654e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 4.67457e+01 1.97887e-04 DD step 159379999 load imb.: force 23.1% Step Time Lambda 159380000 3187600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90651e+03 1.17390e+04 1.23490e+01 5.75536e+01 -8.90559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36238e+04 -1.49241e+04 -1.22888e+05 3.03253e+04 -9.25631e+04 Temperature Pressure (bar) Constr. rmsd 2.97009e+02 -2.85517e+01 1.92632e-04 DD step 159384999 load imb.: force 22.6% Step Time Lambda 159385000 3187700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04828e+03 1.19119e+04 1.89343e+01 6.06236e+01 -8.89305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37262e+04 -1.50083e+04 -1.22625e+05 3.03933e+04 -9.22319e+04 Temperature Pressure (bar) Constr. rmsd 2.97676e+02 7.83003e+01 1.93891e-04 DD step 159389999 load imb.: force 20.4% Step Time Lambda 159390000 3187800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24942e+03 1.17732e+04 1.01377e+01 6.80788e+01 -8.88799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40694e+04 -1.51345e+04 -1.22983e+05 3.06217e+04 -9.23613e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -1.03854e+02 1.94931e-04 DD step 159394999 load imb.: force 23.9% Step Time Lambda 159395000 3187900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02720e+03 1.17556e+04 1.77193e+01 7.16147e+01 -8.95168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34780e+04 -1.49861e+04 -1.23109e+05 3.08371e+04 -9.22716e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 4.83227e+01 2.00957e-04 DD step 159399999 load imb.: force 23.5% Step Time Lambda 159400000 3188000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09154e+03 1.18754e+04 1.77230e+01 4.25067e+01 -8.99618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40127e+04 -1.50952e+04 -1.24043e+05 3.08193e+04 -9.32233e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 2.29842e+01 2.05920e-04 DD step 159404999 load imb.: force 22.2% Step Time Lambda 159405000 3188100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13546e+03 1.18400e+04 7.92857e+00 5.49180e+01 -8.90083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39498e+04 -1.50675e+04 -1.22987e+05 3.04266e+04 -9.25607e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 3.17704e+01 1.90289e-04 DD step 159409999 load imb.: force 29.7% Step Time Lambda 159410000 3188200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02272e+03 1.20511e+04 2.93047e+01 5.98980e+01 -8.88965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40739e+04 -1.50245e+04 -1.22832e+05 3.08359e+04 -9.19960e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 -3.56011e+01 1.92633e-04 DD step 159414999 load imb.: force 20.7% Step Time Lambda 159415000 3188300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96346e+03 1.18936e+04 1.72879e+01 4.72076e+01 -8.94799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35244e+04 -1.48813e+04 -1.22964e+05 3.04433e+04 -9.25208e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 -1.37103e+02 1.95452e-04 DD step 159419999 load imb.: force 21.6% Step Time Lambda 159420000 3188400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03999e+03 1.17243e+04 2.25494e+01 4.70279e+01 -8.92156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35263e+04 -1.48416e+04 -1.22750e+05 3.06678e+04 -9.20817e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 2.23545e+01 2.03245e-04 DD step 159424999 load imb.: force 21.9% Step Time Lambda 159425000 3188500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17399e+03 1.20915e+04 1.05923e+01 6.44118e+01 -8.84669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51572e+04 -1.51733e+04 -1.23457e+05 3.06260e+04 -9.28310e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 1.60224e+01 2.04433e-04 DD step 159429999 load imb.: force 22.1% Step Time Lambda 159430000 3188600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12146e+03 1.20351e+04 1.90233e+01 6.53418e+01 -8.92654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43313e+04 -1.51411e+04 -1.23497e+05 3.07585e+04 -9.27385e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 -4.49437e+01 1.98735e-04 DD step 159434999 load imb.: force 23.8% Step Time Lambda 159435000 3188700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02773e+03 1.18752e+04 2.35648e+01 5.32474e+01 -8.88575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39973e+04 -1.49855e+04 -1.22861e+05 3.08556e+04 -9.20051e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 2.46040e+01 2.02810e-04 DD step 159439999 load imb.: force 21.6% Step Time Lambda 159440000 3188800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15467e+03 1.18352e+04 1.20407e+01 5.07048e+01 -8.94956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40646e+04 -1.49707e+04 -1.23478e+05 3.04588e+04 -9.30194e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 -1.30306e+02 1.93467e-04 DD step 159444999 load imb.: force 19.9% Step Time Lambda 159445000 3188900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08428e+03 1.19809e+04 3.05782e+01 7.59220e+01 -8.94367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39390e+04 -1.51918e+04 -1.23396e+05 3.07457e+04 -9.26501e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 -2.52311e+01 1.97028e-04 DD step 159449999 load imb.: force 22.1% Step Time Lambda 159450000 3189000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25198e+03 1.16949e+04 1.10744e+01 7.34740e+01 -8.89028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38636e+04 -1.50659e+04 -1.22801e+05 3.01379e+04 -9.26629e+04 Temperature Pressure (bar) Constr. rmsd 2.95174e+02 -3.61261e+01 1.97313e-04 DD step 159454999 load imb.: force 20.1% Step Time Lambda 159455000 3189100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12930e+03 1.18533e+04 1.80627e+01 5.68230e+01 -8.98626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38309e+04 -1.49630e+04 -1.23599e+05 3.06931e+04 -9.29060e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 4.73929e+01 2.03751e-04 DD step 159459999 load imb.: force 20.8% Step Time Lambda 159460000 3189200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12653e+03 1.16875e+04 9.18026e+00 5.59195e+01 -8.96473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40078e+04 -1.50183e+04 -1.23794e+05 3.07252e+04 -9.30692e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 4.49686e+01 1.91991e-04 DD step 159464999 load imb.: force 19.9% Step Time Lambda 159465000 3189300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17878e+03 1.18952e+04 1.10947e+01 6.97301e+01 -8.97098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38130e+04 -1.51449e+04 -1.23513e+05 3.02503e+04 -9.32626e+04 Temperature Pressure (bar) Constr. rmsd 2.96275e+02 -4.43336e+01 1.91293e-04 DD step 159469999 load imb.: force 21.1% Step Time Lambda 159470000 3189400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13920e+03 1.20603e+04 2.00526e+01 5.11515e+01 -8.92072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42389e+04 -1.51690e+04 -1.23344e+05 3.06083e+04 -9.27360e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -6.36420e+00 1.96836e-04 DD step 159474999 load imb.: force 21.4% Step Time Lambda 159475000 3189500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91648e+03 1.21060e+04 2.45830e+01 4.88273e+01 -8.91378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43699e+04 -1.51740e+04 -1.23586e+05 3.03517e+04 -9.32341e+04 Temperature Pressure (bar) Constr. rmsd 2.97268e+02 -5.23602e+01 2.02658e-04 DD step 159479999 load imb.: force 22.1% Step Time Lambda 159480000 3189600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96660e+03 1.19121e+04 2.48355e+01 6.45382e+01 -8.91035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42237e+04 -1.49820e+04 -1.23341e+05 3.03405e+04 -9.30006e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 7.60645e+01 1.89998e-04 DD step 159484999 load imb.: force 25.6% Step Time Lambda 159485000 3189700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06339e+03 1.20650e+04 1.23790e+01 7.06034e+01 -8.96321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42277e+04 -1.50671e+04 -1.23716e+05 3.08479e+04 -9.28676e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 -9.00715e+01 2.00772e-04 DD step 159489999 load imb.: force 22.2% Step Time Lambda 159490000 3189800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14682e+03 1.20186e+04 1.02656e+01 7.23104e+01 -8.97295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42816e+04 -1.51514e+04 -1.23914e+05 3.04637e+04 -9.34507e+04 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 9.38109e+00 1.87765e-04 DD step 159494999 load imb.: force 24.8% Step Time Lambda 159495000 3189900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14627e+03 1.17734e+04 5.48880e+00 4.64108e+01 -8.94594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43483e+04 -1.49955e+04 -1.23832e+05 3.07593e+04 -9.30724e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 3.11608e+01 2.02494e-04 DD step 159499999 load imb.: force 23.9% Step Time Lambda 159500000 3190000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05843e+03 1.19565e+04 1.16751e+01 5.66937e+01 -8.95138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45735e+04 -1.50299e+04 -1.24034e+05 3.04452e+04 -9.35887e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 1.37591e+00 2.01172e-04 DD step 159504999 load imb.: force 24.1% Step Time Lambda 159505000 3190100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85298e+03 1.19797e+04 2.08870e+01 5.42795e+01 -8.95412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40619e+04 -1.51887e+04 -1.23884e+05 3.06130e+04 -9.32708e+04 Temperature Pressure (bar) Constr. rmsd 2.99827e+02 -4.16584e+01 2.11085e-04 DD step 159509999 load imb.: force 23.7% Step Time Lambda 159510000 3190200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95292e+03 1.17305e+04 1.95227e+01 4.99431e+01 -8.96999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31666e+04 -1.48880e+04 -1.23002e+05 3.02863e+04 -9.27154e+04 Temperature Pressure (bar) Constr. rmsd 2.96628e+02 3.46823e+00 1.94953e-04 DD step 159514999 load imb.: force 27.1% Step Time Lambda 159515000 3190300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02912e+03 1.22139e+04 1.06167e+01 4.15605e+01 -8.90207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43361e+04 -1.51101e+04 -1.23172e+05 3.09181e+04 -9.22536e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 -7.33444e+01 1.97346e-04 DD step 159519999 load imb.: force 23.8% Step Time Lambda 159520000 3190400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95289e+03 1.21058e+04 1.02509e+01 3.51236e+01 -8.91800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45515e+04 -1.50347e+04 -1.23662e+05 3.06497e+04 -9.30125e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 -3.17661e+01 2.01829e-04 DD step 159524999 load imb.: force 20.5% Step Time Lambda 159525000 3190500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13778e+03 1.20881e+04 1.16950e+01 5.23435e+01 -8.87373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.51010e+04 -1.23033e+05 3.05494e+04 -9.24833e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 4.27507e+01 1.90821e-04 DD step 159529999 load imb.: force 22.4% Step Time Lambda 159530000 3190600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93990e+03 1.18046e+04 1.09792e+01 5.84907e+01 -8.88903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37097e+04 -1.48679e+04 -1.22654e+05 3.01698e+04 -9.24842e+04 Temperature Pressure (bar) Constr. rmsd 2.95486e+02 -3.64716e+01 1.96729e-04 DD step 159534999 load imb.: force 21.6% Step Time Lambda 159535000 3190700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99045e+03 1.18152e+04 1.59258e+01 7.92323e+01 -8.90338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32188e+04 -1.48545e+04 -1.22206e+05 3.07798e+04 -9.14266e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 -8.98641e+01 2.03056e-04 DD step 159539999 load imb.: force 19.8% Step Time Lambda 159540000 3190800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08856e+03 1.17251e+04 1.65042e+01 6.69698e+01 -8.92669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39767e+04 -1.48546e+04 -1.23201e+05 3.08467e+04 -9.23544e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 -4.39558e+01 1.96887e-04 DD step 159544999 load imb.: force 24.5% Step Time Lambda 159545000 3190900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06286e+03 1.18500e+04 6.00075e+00 7.83100e+01 -8.87824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40243e+04 -1.50944e+04 -1.22904e+05 3.09847e+04 -9.19192e+04 Temperature Pressure (bar) Constr. rmsd 3.03468e+02 1.85105e+01 2.02953e-04 DD step 159549999 load imb.: force 19.4% Step Time Lambda 159550000 3191000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20897e+03 1.18700e+04 1.50363e+01 5.66519e+01 -8.90469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41665e+04 -1.51714e+04 -1.23234e+05 3.08061e+04 -9.24281e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 5.20581e+01 2.05733e-04 DD step 159554999 load imb.: force 22.7% Step Time Lambda 159555000 3191100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88723e+03 1.17289e+04 1.73163e+01 3.82174e+01 -8.93708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35147e+04 -1.48000e+04 -1.23014e+05 3.04583e+04 -9.25556e+04 Temperature Pressure (bar) Constr. rmsd 2.98311e+02 -2.74267e+01 1.87859e-04 DD step 159559999 load imb.: force 20.8% Step Time Lambda 159560000 3191200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95561e+03 1.18570e+04 1.54442e+01 4.17244e+01 -8.88433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42819e+04 -1.49385e+04 -1.23194e+05 3.07452e+04 -9.24488e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 5.06829e+01 1.90058e-04 DD step 159564999 load imb.: force 20.5% Step Time Lambda 159565000 3191300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90334e+03 1.18893e+04 2.91743e+01 6.36793e+01 -8.84936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43325e+04 -1.50362e+04 -1.22977e+05 3.09120e+04 -9.20648e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 -4.61340e+01 2.04861e-04 DD step 159569999 load imb.: force 21.0% Step Time Lambda 159570000 3191400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18082e+03 1.21587e+04 8.60269e+00 6.44529e+01 -8.86293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42809e+04 -1.51135e+04 -1.22611e+05 3.04864e+04 -9.21248e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 2.07778e+01 2.09120e-04 DD step 159574999 load imb.: force 22.6% Step Time Lambda 159575000 3191500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22336e+03 1.19115e+04 1.28325e+01 4.25197e+01 -8.95168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40000e+04 -1.50868e+04 -1.23413e+05 3.02354e+04 -9.31780e+04 Temperature Pressure (bar) Constr. rmsd 2.96129e+02 -6.79418e+01 1.97899e-04 DD step 159579999 load imb.: force 19.3% Step Time Lambda 159580000 3191600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05173e+03 1.18474e+04 1.87852e+01 4.35156e+01 -8.95038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38264e+04 -1.50061e+04 -1.23375e+05 3.03714e+04 -9.30034e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 5.90117e+01 1.95772e-04 Writing checkpoint, step 159581675 at Tue Apr 7 09:06:06 2015 DD step 159584999 load imb.: force 23.8% Step Time Lambda 159585000 3191700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04295e+03 1.17280e+04 6.30939e+00 6.86338e+01 -8.92887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37829e+04 -1.50005e+04 -1.23226e+05 3.07675e+04 -9.24587e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 3.37954e+01 1.99954e-04 DD step 159589999 load imb.: force 21.5% Step Time Lambda 159590000 3191800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00210e+03 1.18356e+04 2.39950e+01 7.41306e+01 -8.90144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46651e+04 -1.49374e+04 -1.23681e+05 3.07614e+04 -9.29197e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 8.83761e+01 1.94920e-04 DD step 159594999 load imb.: force 19.0% Step Time Lambda 159595000 3191900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11926e+03 1.17756e+04 6.83903e+00 7.03056e+01 -8.91893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40413e+04 -1.50545e+04 -1.23313e+05 3.07415e+04 -9.25716e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 5.60788e+00 1.92722e-04 DD step 159599999 load imb.: force 24.2% Step Time Lambda 159600000 3192000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17907e+03 1.19238e+04 1.07194e+01 4.84501e+01 -8.95428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36785e+04 -1.49720e+04 -1.23031e+05 3.07836e+04 -9.22477e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 -6.95489e+00 1.91797e-04 DD step 159604999 load imb.: force 22.4% Step Time Lambda 159605000 3192100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15490e+03 1.19144e+04 1.17583e+01 7.00148e+01 -8.94237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36602e+04 -1.49684e+04 -1.22901e+05 3.08629e+04 -9.20383e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -4.59973e+00 1.92465e-04 DD step 159609999 load imb.: force 21.7% Step Time Lambda 159610000 3192200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10473e+03 1.20558e+04 1.36122e+01 5.06070e+01 -8.93361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45549e+04 -1.51580e+04 -1.23824e+05 3.08764e+04 -9.29478e+04 Temperature Pressure (bar) Constr. rmsd 3.02407e+02 4.73710e+01 1.98253e-04 DD step 159614999 load imb.: force 22.4% Step Time Lambda 159615000 3192300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18163e+03 1.15802e+04 2.08704e+01 6.41623e+01 -8.95881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37285e+04 -1.49316e+04 -1.23401e+05 3.08912e+04 -9.25101e+04 Temperature Pressure (bar) Constr. rmsd 3.02552e+02 -1.91580e+01 1.89511e-04 DD step 159619999 load imb.: force 20.4% Step Time Lambda 159620000 3192400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19180e+03 1.20381e+04 1.74194e+01 6.47445e+01 -8.95385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.50087e+04 -1.23338e+05 3.05062e+04 -9.28321e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 5.40064e+01 2.07078e-04 DD step 159624999 load imb.: force 21.1% Step Time Lambda 159625000 3192500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05134e+03 1.18912e+04 1.81072e+01 4.58850e+01 -8.93359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41365e+04 -1.50529e+04 -1.23519e+05 3.04910e+04 -9.30279e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -7.00521e+01 1.96988e-04 DD step 159629999 load imb.: force 20.4% Step Time Lambda 159630000 3192600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07999e+03 1.21215e+04 1.89401e+01 5.41197e+01 -8.88652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50936e+04 -1.50935e+04 -1.23778e+05 3.07003e+04 -9.30774e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 1.37100e+02 2.06170e-04 DD step 159634999 load imb.: force 21.3% Step Time Lambda 159635000 3192700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14104e+03 1.19913e+04 1.62515e+01 8.73992e+01 -8.91234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48843e+04 -1.51068e+04 -1.23878e+05 3.09468e+04 -9.29317e+04 Temperature Pressure (bar) Constr. rmsd 3.03096e+02 7.47292e+01 2.05662e-04 DD step 159639999 load imb.: force 21.9% Step Time Lambda 159640000 3192800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04810e+03 1.18697e+04 3.17463e+01 6.86822e+01 -8.98430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37217e+04 -1.49456e+04 -1.23492e+05 3.04355e+04 -9.30566e+04 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 -4.22378e+01 1.97348e-04 DD step 159644999 load imb.: force 25.5% Step Time Lambda 159645000 3192900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13104e+03 1.19682e+04 1.81933e+01 4.10289e+01 -8.94767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40610e+04 -1.49940e+04 -1.23373e+05 3.05778e+04 -9.27953e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -5.46969e+01 1.91097e-04 DD step 159649999 load imb.: force 22.6% Step Time Lambda 159650000 3193000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16440e+03 1.19766e+04 1.40120e+01 7.66151e+01 -8.91902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38463e+04 -1.50311e+04 -1.22836e+05 3.05613e+04 -9.22747e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 -4.74537e+01 2.07392e-04 DD step 159654999 load imb.: force 20.5% Step Time Lambda 159655000 3193100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85571e+03 1.20318e+04 2.28731e+01 6.05044e+01 -8.88622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36531e+04 -1.49718e+04 -1.22516e+05 3.04426e+04 -9.20735e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 -1.33066e+02 1.81190e-04 DD step 159659999 load imb.: force 21.6% Step Time Lambda 159660000 3193200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98364e+03 1.21304e+04 3.09845e+01 6.77805e+01 -8.91301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38778e+04 -1.50827e+04 -1.22878e+05 3.08342e+04 -9.20436e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 6.06339e+01 1.99789e-04 DD step 159664999 load imb.: force 20.3% Step Time Lambda 159665000 3193300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95008e+03 1.18888e+04 1.63806e+01 4.74151e+01 -8.92996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38257e+04 -1.49275e+04 -1.23150e+05 3.07875e+04 -9.23627e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 7.06112e+01 1.95070e-04 DD step 159669999 load imb.: force 22.4% Step Time Lambda 159670000 3193400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04506e+03 1.18235e+04 2.06283e+01 7.26290e+01 -8.96111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35404e+04 -1.48739e+04 -1.23064e+05 3.01824e+04 -9.28812e+04 Temperature Pressure (bar) Constr. rmsd 2.95609e+02 4.61806e+01 1.94530e-04 DD step 159674999 load imb.: force 21.4% Step Time Lambda 159675000 3193500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97932e+03 1.17882e+04 1.78512e+01 9.36051e+01 -8.94774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37222e+04 -1.49862e+04 -1.23307e+05 3.10536e+04 -9.22533e+04 Temperature Pressure (bar) Constr. rmsd 3.04142e+02 1.02452e+02 2.01184e-04 DD step 159679999 load imb.: force 19.9% Step Time Lambda 159680000 3193600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81369e+03 1.20412e+04 2.17114e+01 6.94339e+01 -8.92373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41551e+04 -1.49773e+04 -1.23424e+05 3.11170e+04 -9.23067e+04 Temperature Pressure (bar) Constr. rmsd 3.04763e+02 -5.41865e+01 1.99261e-04 DD step 159684999 load imb.: force 23.6% Step Time Lambda 159685000 3193700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89648e+03 1.17107e+04 5.47631e+00 3.70253e+01 -8.92644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40783e+04 -1.48540e+04 -1.23547e+05 3.04875e+04 -9.30595e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 -2.38666e+01 2.07159e-04 DD step 159689999 load imb.: force 23.2% Step Time Lambda 159690000 3193800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17517e+03 1.16928e+04 1.05426e+01 6.77027e+01 -8.98945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38841e+04 -1.50682e+04 -1.23901e+05 3.08502e+04 -9.30504e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 7.57352e+01 1.96148e-04 DD step 159694999 load imb.: force 22.4% Step Time Lambda 159695000 3193900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04570e+03 1.20270e+04 1.14784e+01 5.88802e+01 -8.93662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45012e+04 -1.51772e+04 -1.23901e+05 3.03308e+04 -9.35707e+04 Temperature Pressure (bar) Constr. rmsd 2.97063e+02 4.37095e+01 1.93607e-04 DD step 159699999 load imb.: force 23.6% Step Time Lambda 159700000 3194000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18142e+03 1.20080e+04 1.70731e+01 8.30863e+01 -8.96022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42913e+04 -1.51878e+04 -1.23792e+05 3.06687e+04 -9.31230e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 -5.36270e+00 1.98366e-04 DD step 159704999 load imb.: force 24.3% Step Time Lambda 159705000 3194100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08846e+03 1.18574e+04 1.24663e+01 5.22254e+01 -8.97344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38932e+04 -1.51518e+04 -1.23769e+05 3.10451e+04 -9.27237e+04 Temperature Pressure (bar) Constr. rmsd 3.04060e+02 -6.02286e+01 1.93306e-04 DD step 159709999 load imb.: force 23.1% Step Time Lambda 159710000 3194200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92649e+03 1.18240e+04 1.79871e+01 4.43661e+01 -8.91692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38905e+04 -1.49679e+04 -1.23215e+05 3.06998e+04 -9.25150e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 4.53595e+01 1.99403e-04 DD step 159714999 load imb.: force 23.1% Step Time Lambda 159715000 3194300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03194e+03 1.17871e+04 1.68632e+01 4.03965e+01 -8.88388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38659e+04 -1.49697e+04 -1.22798e+05 3.04559e+04 -9.23421e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 5.56707e+01 1.92014e-04 DD step 159719999 load imb.: force 19.9% Step Time Lambda 159720000 3194400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00565e+03 1.19403e+04 2.88127e+01 6.03946e+01 -8.90561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47072e+04 -1.50783e+04 -1.23806e+05 3.05789e+04 -9.32276e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 3.44685e+01 1.93549e-04 DD step 159724999 load imb.: force 22.6% Step Time Lambda 159725000 3194500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13999e+03 1.18414e+04 1.51917e+01 5.79823e+01 -8.88854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36695e+04 -1.50028e+04 -1.22503e+05 3.11826e+04 -9.13204e+04 Temperature Pressure (bar) Constr. rmsd 3.05406e+02 1.05069e+02 1.95807e-04 DD step 159729999 load imb.: force 23.0% Step Time Lambda 159730000 3194600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08983e+03 1.21288e+04 1.38730e+01 5.21662e+01 -8.92810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.50660e+04 -1.23308e+05 3.09339e+04 -9.23736e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 3.03643e+01 1.97976e-04 DD step 159734999 load imb.: force 27.1% Step Time Lambda 159735000 3194700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16847e+03 1.16739e+04 2.02737e+01 6.76418e+01 -8.96462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42524e+04 -1.50395e+04 -1.24008e+05 3.05094e+04 -9.34985e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 3.78044e+01 1.87747e-04 DD step 159739999 load imb.: force 25.4% Step Time Lambda 159740000 3194800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32345e+03 1.21399e+04 1.21382e+01 7.57083e+01 -8.93642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46081e+04 -1.52528e+04 -1.23674e+05 3.05269e+04 -9.31470e+04 Temperature Pressure (bar) Constr. rmsd 2.98984e+02 5.84604e+01 2.03377e-04 DD step 159744999 load imb.: force 24.0% Step Time Lambda 159745000 3194900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12045e+03 1.21711e+04 1.22898e+01 8.68461e+01 -8.92687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41304e+04 -1.51676e+04 -1.23176e+05 3.06305e+04 -9.25456e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 -8.70677e+00 1.97966e-04 DD step 159749999 load imb.: force 22.8% Step Time Lambda 159750000 3195000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12900e+03 1.20098e+04 1.31420e+01 6.90874e+01 -8.92004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39437e+04 -1.50916e+04 -1.23015e+05 3.03075e+04 -9.27072e+04 Temperature Pressure (bar) Constr. rmsd 2.96835e+02 1.01468e+02 1.89584e-04 DD step 159754999 load imb.: force 21.4% Step Time Lambda 159755000 3195100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11138e+03 1.18444e+04 1.17388e+01 4.34311e+01 -8.88089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43039e+04 -1.49815e+04 -1.23083e+05 3.03693e+04 -9.27140e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 2.08329e+01 1.93486e-04 DD step 159759999 load imb.: force 22.8% Step Time Lambda 159760000 3195200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15024e+03 1.20086e+04 9.96307e+00 7.65137e+01 -8.92485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41995e+04 -1.50644e+04 -1.23267e+05 3.07272e+04 -9.25399e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 4.67744e+01 2.00211e-04 DD step 159764999 load imb.: force 22.3% Step Time Lambda 159765000 3195300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11297e+03 1.17069e+04 6.27281e+00 6.45335e+01 -8.89851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40794e+04 -1.50102e+04 -1.23184e+05 3.05610e+04 -9.26231e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 3.80658e+01 1.90963e-04 DD step 159769999 load imb.: force 24.4% Step Time Lambda 159770000 3195400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77873e+03 1.18963e+04 2.88862e+01 7.79298e+01 -8.86715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40999e+04 -1.48891e+04 -1.22879e+05 3.03659e+04 -9.25128e+04 Temperature Pressure (bar) Constr. rmsd 2.97407e+02 -2.79594e+01 1.92288e-04 DD step 159774999 load imb.: force 20.0% Step Time Lambda 159775000 3195500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98348e+03 1.19514e+04 2.35958e+01 6.26891e+01 -8.91184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40248e+04 -1.50815e+04 -1.23203e+05 3.04191e+04 -9.27843e+04 Temperature Pressure (bar) Constr. rmsd 2.97928e+02 3.16800e+00 1.99913e-04 DD step 159779999 load imb.: force 22.9% Step Time Lambda 159780000 3195600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08319e+03 1.16050e+04 1.66087e+01 4.90129e+01 -8.87810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37561e+04 -1.50110e+04 -1.22794e+05 3.06681e+04 -9.21261e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -6.11614e+01 1.91098e-04 DD step 159784999 load imb.: force 23.8% Step Time Lambda 159785000 3195700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01891e+03 1.20408e+04 8.33943e+00 4.95719e+01 -8.91810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41648e+04 -1.51025e+04 -1.23331e+05 3.07298e+04 -9.26010e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 1.80214e+01 2.08993e-04 DD step 159789999 load imb.: force 24.5% Step Time Lambda 159790000 3195800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97891e+03 1.21551e+04 1.88569e+01 4.85429e+01 -8.93655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44023e+04 -1.51482e+04 -1.23715e+05 3.05728e+04 -9.31418e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 -9.27759e+01 1.99100e-04 DD step 159794999 load imb.: force 22.9% Step Time Lambda 159795000 3195900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02563e+03 1.19047e+04 2.16332e+01 6.27888e+01 -8.91711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41171e+04 -1.49998e+04 -1.23273e+05 3.05143e+04 -9.27589e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 7.84356e+01 1.94868e-04 DD step 159799999 load imb.: force 20.6% Step Time Lambda 159800000 3196000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29969e+03 1.20232e+04 1.40788e+01 6.48521e+01 -8.94283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43366e+04 -1.51039e+04 -1.23467e+05 3.07690e+04 -9.26979e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 -1.81489e+01 1.99382e-04 DD step 159804999 load imb.: force 23.9% Step Time Lambda 159805000 3196100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05222e+03 1.19375e+04 1.87690e+01 8.30396e+01 -8.93441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43669e+04 -1.51589e+04 -1.23778e+05 3.02372e+04 -9.35411e+04 Temperature Pressure (bar) Constr. rmsd 2.96147e+02 -2.53928e+01 1.99580e-04 DD step 159809999 load imb.: force 22.8% Step Time Lambda 159810000 3196200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95507e+03 1.17916e+04 1.89639e+01 5.65299e+01 -8.95500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38285e+04 -1.50642e+04 -1.23621e+05 3.08725e+04 -9.27481e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 7.88961e+01 2.06651e-04 DD step 159814999 load imb.: force 23.1% Step Time Lambda 159815000 3196300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74590e+03 1.19114e+04 9.39106e+00 5.65511e+01 -8.88132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35774e+04 -1.50294e+04 -1.22697e+05 3.03096e+04 -9.23871e+04 Temperature Pressure (bar) Constr. rmsd 2.96855e+02 3.30591e+01 1.84798e-04 DD step 159819999 load imb.: force 22.8% Step Time Lambda 159820000 3196400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02662e+03 1.19456e+04 1.36751e+01 7.34284e+01 -8.95713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38873e+04 -1.49607e+04 -1.23360e+05 3.08923e+04 -9.24677e+04 Temperature Pressure (bar) Constr. rmsd 3.02563e+02 5.48069e+01 1.95284e-04 DD step 159824999 load imb.: force 24.7% Step Time Lambda 159825000 3196500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01859e+03 1.18344e+04 7.02449e+00 4.05462e+01 -8.92830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39910e+04 -1.50734e+04 -1.23447e+05 3.05839e+04 -9.28630e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 -5.87170e+01 2.01099e-04 DD step 159829999 load imb.: force 23.2% Step Time Lambda 159830000 3196600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80853e+03 1.18343e+04 1.41270e+01 5.83098e+01 -8.88165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41730e+04 -1.49460e+04 -1.23220e+05 3.11855e+04 -9.20347e+04 Temperature Pressure (bar) Constr. rmsd 3.05435e+02 5.54367e+01 2.00810e-04 DD step 159834999 load imb.: force 19.9% Step Time Lambda 159835000 3196700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98557e+03 1.19665e+04 1.80818e+01 6.16197e+01 -8.92930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46889e+04 -1.51060e+04 -1.24056e+05 3.03881e+04 -9.36682e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 7.51630e+01 1.90506e-04 DD step 159839999 load imb.: force 23.3% Step Time Lambda 159840000 3196800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36703e+03 1.19990e+04 6.67216e+00 8.16335e+01 -8.94502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41808e+04 -1.51736e+04 -1.23350e+05 3.06655e+04 -9.26848e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -1.16005e+01 1.98295e-04 DD step 159844999 load imb.: force 22.9% Step Time Lambda 159845000 3196900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21539e+03 1.17635e+04 1.37700e+01 6.68984e+01 -8.90350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.50718e+04 -1.23257e+05 3.02451e+04 -9.30117e+04 Temperature Pressure (bar) Constr. rmsd 2.96224e+02 -1.36440e+01 1.91492e-04 DD step 159849999 load imb.: force 23.7% Step Time Lambda 159850000 3197000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15006e+03 1.19676e+04 1.65412e+01 6.12076e+01 -8.93988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40900e+04 -1.51035e+04 -1.23397e+05 3.02228e+04 -9.31742e+04 Temperature Pressure (bar) Constr. rmsd 2.96005e+02 -7.60180e+00 2.04981e-04 DD step 159854999 load imb.: force 20.4% Step Time Lambda 159855000 3197100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02425e+03 1.19356e+04 1.57181e+01 5.85347e+01 -8.96235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40824e+04 -1.50164e+04 -1.23688e+05 3.02557e+04 -9.34324e+04 Temperature Pressure (bar) Constr. rmsd 2.96328e+02 -3.35985e+01 1.86130e-04 DD step 159859999 load imb.: force 22.6% Step Time Lambda 159860000 3197200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95551e+03 1.18623e+04 2.30464e+01 5.60562e+01 -8.90632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42006e+04 -1.49862e+04 -1.23353e+05 3.08873e+04 -9.24657e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 3.20270e+01 1.92040e-04 DD step 159864999 load imb.: force 24.4% Step Time Lambda 159865000 3197300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23397e+03 1.19329e+04 1.44401e+01 6.11685e+01 -8.87840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38856e+04 -1.50956e+04 -1.22523e+05 3.03870e+04 -9.21358e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 5.34162e+01 1.95975e-04 DD step 159869999 load imb.: force 23.3% Step Time Lambda 159870000 3197400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00764e+03 1.17704e+04 1.41133e+01 5.35838e+01 -8.91056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37552e+04 -1.50294e+04 -1.23044e+05 3.06989e+04 -9.23456e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 -5.48124e+01 2.01957e-04 DD step 159874999 load imb.: force 23.8% Step Time Lambda 159875000 3197500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30604e+03 1.17336e+04 3.03360e+01 6.62253e+01 -8.96667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30080e+04 -1.49283e+04 -1.22467e+05 3.08354e+04 -9.16314e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 4.21053e+00 1.82453e-04 DD step 159879999 load imb.: force 22.2% Step Time Lambda 159880000 3197600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16264e+03 1.17445e+04 2.39148e+01 5.21173e+01 -8.92584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40232e+04 -1.50505e+04 -1.23349e+05 3.01660e+04 -9.31829e+04 Temperature Pressure (bar) Constr. rmsd 2.95449e+02 -4.39917e+01 2.00568e-04 DD step 159884999 load imb.: force 21.5% Step Time Lambda 159885000 3197700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87588e+03 1.20104e+04 2.44899e+01 6.61805e+01 -8.92004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38094e+04 -1.50474e+04 -1.23080e+05 3.03702e+04 -9.27099e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 -7.88779e+01 1.86515e-04 DD step 159889999 load imb.: force 23.4% Step Time Lambda 159890000 3197800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14054e+03 1.18805e+04 1.06554e+01 3.86390e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42013e+04 -1.50308e+04 -1.23397e+05 3.08104e+04 -9.25869e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 9.00223e+01 1.93056e-04 DD step 159894999 load imb.: force 18.4% Step Time Lambda 159895000 3197900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87834e+03 1.19804e+04 2.48225e+01 5.78021e+01 -8.93905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38038e+04 -1.50241e+04 -1.23277e+05 3.04049e+04 -9.28721e+04 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 -7.49527e+01 1.90586e-04 DD step 159899999 load imb.: force 23.4% Step Time Lambda 159900000 3198000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22999e+03 1.19290e+04 3.30916e+01 6.44292e+01 -8.95651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38207e+04 -1.52212e+04 -1.23350e+05 3.09708e+04 -9.23796e+04 Temperature Pressure (bar) Constr. rmsd 3.03332e+02 4.18090e+01 1.97248e-04 DD step 159904999 load imb.: force 20.5% Step Time Lambda 159905000 3198100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88297e+03 1.20784e+04 2.84651e+01 8.41489e+01 -8.90874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44063e+04 -1.50090e+04 -1.23429e+05 3.06799e+04 -9.27487e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 8.25381e+01 2.04238e-04 DD step 159909999 load imb.: force 29.0% Step Time Lambda 159910000 3198200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04829e+03 1.18984e+04 1.28937e+01 7.10022e+01 -8.94805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39528e+04 -1.50564e+04 -1.23459e+05 3.13752e+04 -9.20839e+04 Temperature Pressure (bar) Constr. rmsd 3.07292e+02 3.50489e+01 2.15723e-04 DD step 159914999 load imb.: force 21.7% Step Time Lambda 159915000 3198300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09982e+03 1.18192e+04 1.04399e+01 5.12082e+01 -8.89820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46697e+04 -1.50756e+04 -1.23747e+05 3.03685e+04 -9.33781e+04 Temperature Pressure (bar) Constr. rmsd 2.97432e+02 8.60241e+00 1.88912e-04 DD step 159919999 load imb.: force 23.9% Step Time Lambda 159920000 3198400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89575e+03 1.20148e+04 2.61371e+01 5.25230e+01 -8.90196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41734e+04 -1.49548e+04 -1.23159e+05 3.09343e+04 -9.22243e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 3.73890e+01 1.98144e-04 DD step 159924999 load imb.: force 25.0% Step Time Lambda 159925000 3198500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93594e+03 1.18470e+04 1.10806e+01 5.88956e+01 -8.90774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36377e+04 -1.50080e+04 -1.22870e+05 3.04922e+04 -9.23779e+04 Temperature Pressure (bar) Constr. rmsd 2.98644e+02 4.04361e+01 2.02120e-04 DD step 159929999 load imb.: force 23.8% Step Time Lambda 159930000 3198600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82705e+03 1.18147e+04 1.91902e+01 6.50309e+01 -8.96370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34788e+04 -1.48763e+04 -1.23266e+05 3.04704e+04 -9.27957e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 1.14724e+02 1.91358e-04 DD step 159934999 load imb.: force 22.8% Step Time Lambda 159935000 3198700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97288e+03 1.19175e+04 1.23547e+01 5.60392e+01 -9.01421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32757e+04 -1.48936e+04 -1.23353e+05 3.08742e+04 -9.24784e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 2.10445e+01 1.93179e-04 DD step 159939999 load imb.: force 22.1% Step Time Lambda 159940000 3198800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21939e+03 1.19119e+04 1.36445e+01 7.44090e+01 -8.88758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37176e+04 -1.49778e+04 -1.22352e+05 3.07170e+04 -9.16349e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 8.74125e+00 2.02032e-04 DD step 159944999 load imb.: force 21.5% Step Time Lambda 159945000 3198900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09142e+03 1.19364e+04 1.12047e+01 6.11525e+01 -8.98982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39847e+04 -1.50826e+04 -1.23865e+05 3.10551e+04 -9.28102e+04 Temperature Pressure (bar) Constr. rmsd 3.04157e+02 -4.49619e+01 2.04287e-04 DD step 159949999 load imb.: force 19.9% Step Time Lambda 159950000 3199000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13570e+03 1.18116e+04 1.41287e+01 5.78567e+01 -8.93048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35069e+04 -1.48345e+04 -1.22627e+05 3.06632e+04 -9.19636e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 2.22642e+01 1.94639e-04 DD step 159954999 load imb.: force 22.7% Step Time Lambda 159955000 3199100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03421e+03 1.18801e+04 1.55811e+01 5.06055e+01 -8.93049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37774e+04 -1.50294e+04 -1.23131e+05 3.05846e+04 -9.25466e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 2.97205e+00 1.99060e-04 DD step 159959999 load imb.: force 20.3% Step Time Lambda 159960000 3199200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00830e+03 1.18930e+04 1.81349e+01 9.14695e+01 -8.94690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35201e+04 -1.49575e+04 -1.22936e+05 3.03490e+04 -9.25867e+04 Temperature Pressure (bar) Constr. rmsd 2.97241e+02 -5.91585e+01 1.88956e-04 DD step 159964999 load imb.: force 20.0% Step Time Lambda 159965000 3199300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08197e+03 1.19683e+04 2.56120e+01 5.43958e+01 -8.91266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38312e+04 -1.50755e+04 -1.22903e+05 3.06448e+04 -9.22582e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 -4.91724e+01 1.96609e-04 DD step 159969999 load imb.: force 22.9% Step Time Lambda 159970000 3199400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12165e+03 1.21164e+04 1.59992e+01 7.54604e+01 -8.94990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44103e+04 -1.51334e+04 -1.23713e+05 3.07837e+04 -9.29296e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 2.99068e+01 1.89773e-04 DD step 159974999 load imb.: force 22.4% Step Time Lambda 159975000 3199500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05405e+03 1.19628e+04 9.31012e+00 4.95177e+01 -8.93003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41367e+04 -1.51230e+04 -1.23484e+05 3.08606e+04 -9.26237e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 -9.23793e+01 1.96389e-04 DD step 159979999 load imb.: force 24.2% Step Time Lambda 159980000 3199600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96691e+03 1.18379e+04 3.06066e+01 6.67319e+01 -8.89907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36879e+04 -1.50276e+04 -1.22804e+05 3.08710e+04 -9.19331e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 3.11152e+01 2.02218e-04 DD step 159984999 load imb.: force 22.4% Step Time Lambda 159985000 3199700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24802e+03 1.19987e+04 1.62993e+01 6.92286e+01 -8.94402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41108e+04 -1.51964e+04 -1.23415e+05 3.02720e+04 -9.31431e+04 Temperature Pressure (bar) Constr. rmsd 2.96487e+02 7.00177e+00 1.88673e-04 DD step 159989999 load imb.: force 22.9% Step Time Lambda 159990000 3199800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05495e+03 1.21090e+04 1.96970e+01 6.67769e+01 -8.95336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35745e+04 -1.50022e+04 -1.22860e+05 3.06770e+04 -9.21829e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 -2.68591e+01 2.02701e-04 DD step 159994999 load imb.: force 20.7% Step Time Lambda 159995000 3199900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83124e+03 1.19543e+04 2.43700e+01 5.48493e+01 -8.88432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36207e+04 -1.48897e+04 -1.22489e+05 3.02890e+04 -9.21999e+04 Temperature Pressure (bar) Constr. rmsd 2.96653e+02 -6.72737e+01 2.06302e-04 DD step 159999999 load imb.: force 20.5% Step Time Lambda 160000000 3200000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30380e+03 1.19685e+04 2.64659e+01 6.53192e+01 -8.96151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43754e+04 -1.50209e+04 -1.23647e+05 3.08413e+04 -9.28061e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 1.45521e+01 1.95473e-04 DD step 160004999 load imb.: force 23.1% Step Time Lambda 160005000 3200100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14080e+03 1.18480e+04 2.16660e+01 5.10195e+01 -8.96335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37748e+04 -1.51192e+04 -1.23466e+05 3.05092e+04 -9.29568e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 -4.12198e+01 1.89028e-04 DD step 160009999 load imb.: force 21.4% Step Time Lambda 160010000 3200200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86565e+03 1.17505e+04 1.99641e+01 4.01646e+01 -8.89697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36768e+04 -1.49464e+04 -1.22917e+05 3.09498e+04 -9.19669e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 -4.65659e+01 1.97779e-04 DD step 160014999 load imb.: force 24.3% Step Time Lambda 160015000 3200300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05465e+03 1.20115e+04 1.62394e+01 6.09792e+01 -8.88601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41906e+04 -1.50650e+04 -1.22972e+05 3.08034e+04 -9.21691e+04 Temperature Pressure (bar) Constr. rmsd 3.01692e+02 7.02443e+01 1.99053e-04 DD step 160019999 load imb.: force 20.7% Step Time Lambda 160020000 3200400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09489e+03 1.17327e+04 8.59776e+00 6.94920e+01 -8.89971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33709e+04 -1.50501e+04 -1.22512e+05 3.10782e+04 -9.14342e+04 Temperature Pressure (bar) Constr. rmsd 3.04383e+02 -7.97985e+01 1.94953e-04 DD step 160024999 load imb.: force 23.1% Step Time Lambda 160025000 3200500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95605e+03 1.17934e+04 1.60512e+01 5.54801e+01 -8.96171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36176e+04 -1.49929e+04 -1.23407e+05 3.03622e+04 -9.30444e+04 Temperature Pressure (bar) Constr. rmsd 2.97371e+02 -1.90554e+01 1.93001e-04 DD step 160029999 load imb.: force 20.7% Step Time Lambda 160030000 3200600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05264e+03 1.21109e+04 1.59537e+01 5.85636e+01 -8.96781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38449e+04 -1.51587e+04 -1.23444e+05 3.10466e+04 -9.23970e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 2.24399e+01 1.99403e-04 DD step 160034999 load imb.: force 19.8% Step Time Lambda 160035000 3200700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10243e+03 1.20067e+04 1.70288e+01 6.22751e+01 -8.91801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40028e+04 -1.49515e+04 -1.22946e+05 3.04531e+04 -9.24930e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 -4.78750e+01 2.01725e-04 Writing checkpoint, step 160038940 at Tue Apr 7 09:21:06 2015 DD step 160039999 load imb.: force 20.4% Step Time Lambda 160040000 3200800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01678e+03 1.21696e+04 1.41966e+01 6.75546e+01 -8.93281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41355e+04 -1.50483e+04 -1.23244e+05 3.07068e+04 -9.25370e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 1.88191e+01 1.88368e-04 DD step 160044999 load imb.: force 21.3% Step Time Lambda 160045000 3200900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02281e+03 1.21617e+04 1.28343e+01 5.58614e+01 -8.91068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42197e+04 -1.52289e+04 -1.23302e+05 3.06299e+04 -9.26723e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 7.16046e+01 2.00389e-04 DD step 160049999 load imb.: force 22.6% Step Time Lambda 160050000 3201000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11739e+03 1.20189e+04 1.34563e+01 4.08282e+01 -8.90827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43368e+04 -1.51174e+04 -1.23346e+05 3.02869e+04 -9.30594e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 8.22775e+01 1.95210e-04 DD step 160054999 load imb.: force 20.6% Step Time Lambda 160055000 3201100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03139e+03 1.18447e+04 1.18276e+01 6.57545e+01 -8.94238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38484e+04 -1.49522e+04 -1.23271e+05 3.01100e+04 -9.31606e+04 Temperature Pressure (bar) Constr. rmsd 2.94901e+02 -1.33444e+01 2.02739e-04 DD step 160059999 load imb.: force 21.4% Step Time Lambda 160060000 3201200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96236e+03 1.19979e+04 1.59863e+01 4.96220e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40268e+04 -1.49561e+04 -1.23275e+05 3.07743e+04 -9.25011e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 -9.90584e+01 1.76232e-04 DD step 160064999 load imb.: force 20.3% Step Time Lambda 160065000 3201300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05326e+03 1.20259e+04 2.03519e+01 4.78135e+01 -8.92384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38398e+04 -1.50011e+04 -1.22932e+05 3.09255e+04 -9.20065e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 -4.21587e+01 2.01717e-04 DD step 160069999 load imb.: force 23.1% Step Time Lambda 160070000 3201400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01881e+03 1.19087e+04 3.12169e+01 4.50368e+01 -8.90622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41279e+04 -1.50523e+04 -1.23239e+05 3.05466e+04 -9.26920e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 -4.82974e+01 2.00594e-04 DD step 160074999 load imb.: force 21.9% Step Time Lambda 160075000 3201500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11953e+03 1.18365e+04 1.47105e+01 4.53476e+01 -8.92347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43163e+04 -1.50179e+04 -1.23553e+05 3.09460e+04 -9.26068e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 4.08801e+01 2.12964e-04 DD step 160079999 load imb.: force 22.9% Step Time Lambda 160080000 3201600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24507e+03 1.20503e+04 2.19945e+01 5.17187e+01 -8.96100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42777e+04 -1.52657e+04 -1.23784e+05 3.05531e+04 -9.32312e+04 Temperature Pressure (bar) Constr. rmsd 2.99240e+02 2.72616e+01 1.99036e-04 DD step 160084999 load imb.: force 20.9% Step Time Lambda 160085000 3201700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11461e+03 1.19415e+04 2.40202e+01 9.33623e+01 -8.91336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.51799e+04 -1.23288e+05 3.06029e+04 -9.26846e+04 Temperature Pressure (bar) Constr. rmsd 2.99728e+02 -2.98262e+01 1.81522e-04 DD step 160089999 load imb.: force 21.1% Step Time Lambda 160090000 3201800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13439e+03 1.18979e+04 2.57028e+01 7.10343e+01 -8.90502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41858e+04 -1.50407e+04 -1.23148e+05 3.05141e+04 -9.26336e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 2.71928e+01 1.91782e-04 DD step 160094999 load imb.: force 26.3% Step Time Lambda 160095000 3201900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02072e+03 1.19028e+04 1.94062e+01 5.63502e+01 -8.90212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36245e+04 -1.50536e+04 -1.22700e+05 3.05576e+04 -9.21423e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 4.91562e+01 1.90139e-04 DD step 160099999 load imb.: force 21.7% Step Time Lambda 160100000 3202000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06948e+03 1.18801e+04 1.41271e+01 5.09437e+01 -8.89481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43492e+04 -1.50932e+04 -1.23376e+05 3.06534e+04 -9.27224e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -1.56230e+01 2.06851e-04 DD step 160104999 load imb.: force 20.6% Step Time Lambda 160105000 3202100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21884e+03 1.17817e+04 1.60568e+01 5.81989e+01 -8.80862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38985e+04 -1.50392e+04 -1.21949e+05 3.11221e+04 -9.08270e+04 Temperature Pressure (bar) Constr. rmsd 3.04813e+02 1.22251e+02 2.01880e-04 DD step 160109999 load imb.: force 26.0% Step Time Lambda 160110000 3202200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01745e+03 1.18378e+04 1.80246e+01 6.83641e+01 -8.89712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44430e+04 -1.51304e+04 -1.23603e+05 3.02470e+04 -9.33560e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 -9.04061e+00 1.95987e-04 DD step 160114999 load imb.: force 22.6% Step Time Lambda 160115000 3202300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98962e+03 1.18400e+04 2.14148e+01 5.13953e+01 -8.92572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37045e+04 -1.50543e+04 -1.23113e+05 3.02554e+04 -9.28581e+04 Temperature Pressure (bar) Constr. rmsd 2.96325e+02 1.04786e+02 1.90524e-04 DD step 160119999 load imb.: force 20.8% Step Time Lambda 160120000 3202400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15624e+03 1.18456e+04 2.63873e+01 4.38404e+01 -8.91737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33157e+04 -1.49262e+04 -1.22343e+05 3.07006e+04 -9.16428e+04 Temperature Pressure (bar) Constr. rmsd 3.00685e+02 1.21598e+02 1.95059e-04 DD step 160124999 load imb.: force 22.8% Step Time Lambda 160125000 3202500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09842e+03 1.15095e+04 5.37195e+00 6.39319e+01 -8.91211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35917e+04 -1.48726e+04 -1.22908e+05 3.07551e+04 -9.21530e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 2.59532e+01 1.93471e-04 DD step 160129999 load imb.: force 21.5% Step Time Lambda 160130000 3202600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19045e+03 1.19042e+04 1.24519e+01 6.16628e+01 -8.90915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39330e+04 -1.50180e+04 -1.22874e+05 3.09078e+04 -9.19659e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 1.74590e+01 1.88418e-04 DD step 160134999 load imb.: force 24.6% Step Time Lambda 160135000 3202700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02598e+03 1.18903e+04 1.47657e+01 7.89808e+01 -8.92928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37756e+04 -1.49535e+04 -1.23012e+05 3.07352e+04 -9.22767e+04 Temperature Pressure (bar) Constr. rmsd 3.01024e+02 7.25409e+01 1.99729e-04 DD step 160139999 load imb.: force 21.2% Step Time Lambda 160140000 3202800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09391e+03 1.18533e+04 8.07699e+00 5.10155e+01 -8.89472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38523e+04 -1.51589e+04 -1.22952e+05 3.07974e+04 -9.21546e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 6.58867e+01 2.01098e-04 DD step 160144999 load imb.: force 21.1% Step Time Lambda 160145000 3202900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03557e+03 1.16222e+04 1.21709e+01 7.44084e+01 -8.89949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37615e+04 -1.50600e+04 -1.23072e+05 3.08159e+04 -9.22561e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 1.02747e+02 1.95889e-04 DD step 160149999 load imb.: force 24.4% Step Time Lambda 160150000 3203000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08014e+03 1.21399e+04 1.70114e+01 6.72540e+01 -8.93678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41302e+04 -1.50967e+04 -1.23290e+05 3.03754e+04 -9.29150e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 -5.44199e+01 1.90794e-04 DD step 160154999 load imb.: force 25.7% Step Time Lambda 160155000 3203100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23613e+03 1.18568e+04 1.33212e+01 5.68838e+01 -8.91554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40182e+04 -1.50153e+04 -1.23026e+05 3.02386e+04 -9.27870e+04 Temperature Pressure (bar) Constr. rmsd 2.96161e+02 2.50390e+01 1.93024e-04 DD step 160159999 load imb.: force 21.0% Step Time Lambda 160160000 3203200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90285e+03 1.19505e+04 2.16634e+01 4.64190e+01 -8.84502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47557e+04 -1.50297e+04 -1.23314e+05 3.09951e+04 -9.23192e+04 Temperature Pressure (bar) Constr. rmsd 3.03570e+02 -5.27707e+01 2.04667e-04 DD step 160164999 load imb.: force 23.8% Step Time Lambda 160165000 3203300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82626e+03 1.19430e+04 2.61353e+01 9.50225e+01 -8.88546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44613e+04 -1.49455e+04 -1.23371e+05 3.09501e+04 -9.24209e+04 Temperature Pressure (bar) Constr. rmsd 3.03129e+02 5.01957e+01 1.89896e-04 DD step 160169999 load imb.: force 24.3% Step Time Lambda 160170000 3203400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13325e+03 1.19143e+04 9.50387e+00 6.75631e+01 -8.92506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36659e+04 -1.50489e+04 -1.22841e+05 3.07227e+04 -9.21181e+04 Temperature Pressure (bar) Constr. rmsd 3.00901e+02 -4.40810e+01 1.87097e-04 DD step 160174999 load imb.: force 21.9% Step Time Lambda 160175000 3203500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31572e+03 1.19920e+04 1.13554e+01 5.31719e+01 -8.95199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42881e+04 -1.51630e+04 -1.23599e+05 3.07484e+04 -9.28503e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 8.15807e+01 1.99452e-04 DD step 160179999 load imb.: force 21.0% Step Time Lambda 160180000 3203600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09821e+03 1.19707e+04 1.32605e+01 6.10242e+01 -8.90130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35889e+04 -1.50534e+04 -1.22512e+05 3.09664e+04 -9.15457e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 -1.56036e+01 2.00474e-04 DD step 160184999 load imb.: force 20.9% Step Time Lambda 160185000 3203700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04257e+03 1.18941e+04 2.11061e+01 6.95506e+01 -8.90310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42218e+04 -1.50020e+04 -1.23227e+05 3.06707e+04 -9.25567e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 1.49324e+01 2.10326e-04 DD step 160189999 load imb.: force 22.9% Step Time Lambda 160190000 3203800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87538e+03 1.19621e+04 1.73656e+01 5.23792e+01 -8.96442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38411e+04 -1.50261e+04 -1.23604e+05 3.05052e+04 -9.30991e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 -3.21751e+01 1.96995e-04 DD step 160194999 load imb.: force 21.8% Step Time Lambda 160195000 3203900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89949e+03 1.17904e+04 2.00878e+01 5.66768e+01 -8.90111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36984e+04 -1.49675e+04 -1.22910e+05 3.01669e+04 -9.27435e+04 Temperature Pressure (bar) Constr. rmsd 2.95457e+02 -2.90341e+01 1.83466e-04 DD step 160199999 load imb.: force 21.7% Step Time Lambda 160200000 3204000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95393e+03 1.19049e+04 2.57945e+01 4.87208e+01 -8.93837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35131e+04 -1.50228e+04 -1.22986e+05 3.08524e+04 -9.21338e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 -4.30691e+01 1.98042e-04 DD step 160204999 load imb.: force 21.5% Step Time Lambda 160205000 3204100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80740e+03 1.20946e+04 3.48948e+01 5.23584e+01 -8.94317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36394e+04 -1.49915e+04 -1.23073e+05 3.05979e+04 -9.24755e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 -2.32813e+01 2.06330e-04 DD step 160209999 load imb.: force 20.9% Step Time Lambda 160210000 3204200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98916e+03 1.18709e+04 1.60833e+01 4.82321e+01 -8.90235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38134e+04 -1.50375e+04 -1.22950e+05 3.06897e+04 -9.22603e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 1.00562e+02 1.97556e-04 DD step 160214999 load imb.: force 21.5% Step Time Lambda 160215000 3204300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05994e+03 1.17018e+04 1.97306e+01 5.05054e+01 -8.91910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38020e+04 -1.49602e+04 -1.23121e+05 3.10488e+04 -9.20724e+04 Temperature Pressure (bar) Constr. rmsd 3.04095e+02 -1.01463e+01 1.91005e-04 DD step 160219999 load imb.: force 22.3% Step Time Lambda 160220000 3204400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96426e+03 1.19280e+04 2.47165e+01 8.99825e+01 -8.91475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38271e+04 -1.50050e+04 -1.22973e+05 3.10585e+04 -9.19142e+04 Temperature Pressure (bar) Constr. rmsd 3.04190e+02 -3.58768e+01 2.08832e-04 DD step 160224999 load imb.: force 22.6% Step Time Lambda 160225000 3204500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17743e+03 1.19288e+04 2.54836e+01 5.27821e+01 -8.94483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34104e+04 -1.50714e+04 -1.22746e+05 3.09886e+04 -9.17570e+04 Temperature Pressure (bar) Constr. rmsd 3.03506e+02 -6.39827e+01 2.01345e-04 DD step 160229999 load imb.: force 18.8% Step Time Lambda 160230000 3204600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08483e+03 1.20042e+04 2.12244e+01 5.44548e+01 -8.96780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41471e+04 -1.50787e+04 -1.23739e+05 3.05651e+04 -9.31739e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 2.36327e+01 1.97123e-04 DD step 160234999 load imb.: force 21.5% Step Time Lambda 160235000 3204700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02487e+03 1.18114e+04 1.44948e+01 8.20935e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38119e+04 -1.49598e+04 -1.23079e+05 3.02580e+04 -9.28209e+04 Temperature Pressure (bar) Constr. rmsd 2.96351e+02 1.30247e+01 1.82965e-04 DD step 160239999 load imb.: force 20.3% Step Time Lambda 160240000 3204800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05648e+03 1.19202e+04 1.38096e+01 7.04157e+01 -8.91249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39753e+04 -1.50529e+04 -1.23092e+05 3.08262e+04 -9.22660e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 1.39638e+02 1.92709e-04 DD step 160244999 load imb.: force 21.0% Step Time Lambda 160245000 3204900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91736e+03 1.19781e+04 1.83367e+01 7.84331e+01 -8.90182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43213e+04 -1.50844e+04 -1.23432e+05 3.05887e+04 -9.28430e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 -1.92873e+01 1.98551e-04 DD step 160249999 load imb.: force 18.4% Step Time Lambda 160250000 3205000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28753e+03 1.17619e+04 1.40324e+01 7.76471e+01 -8.93130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33561e+04 -1.50351e+04 -1.22563e+05 3.10252e+04 -9.15379e+04 Temperature Pressure (bar) Constr. rmsd 3.03865e+02 2.60928e+00 2.03962e-04 DD step 160254999 load imb.: force 22.5% Step Time Lambda 160255000 3205100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92144e+03 1.20801e+04 1.41786e+01 6.02232e+01 -8.94612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34077e+04 -1.49797e+04 -1.22773e+05 3.07361e+04 -9.20365e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 3.76597e+00 2.00968e-04 DD step 160259999 load imb.: force 23.2% Step Time Lambda 160260000 3205200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97021e+03 1.17976e+04 2.31864e+01 6.02594e+01 -8.92550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40832e+04 -1.49692e+04 -1.23456e+05 3.02178e+04 -9.32383e+04 Temperature Pressure (bar) Constr. rmsd 2.95956e+02 8.33413e+01 1.92052e-04 DD step 160264999 load imb.: force 23.7% Step Time Lambda 160265000 3205300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88258e+03 1.20909e+04 9.27641e+00 5.03719e+01 -8.90796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42364e+04 -1.49662e+04 -1.23249e+05 3.08123e+04 -9.24367e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 -4.10863e+01 1.98862e-04 DD step 160269999 load imb.: force 23.2% Step Time Lambda 160270000 3205400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15545e+03 1.20586e+04 1.91644e+01 5.29425e+01 -8.89253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40295e+04 -1.51836e+04 -1.22852e+05 3.10068e+04 -9.18454e+04 Temperature Pressure (bar) Constr. rmsd 3.03684e+02 4.30766e+01 1.89100e-04 DD step 160274999 load imb.: force 21.3% Step Time Lambda 160275000 3205500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03813e+03 1.18406e+04 1.92253e+01 5.66098e+01 -8.87791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37497e+04 -1.49058e+04 -1.22480e+05 3.04146e+04 -9.20655e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 -6.55982e+01 1.93393e-04 DD step 160279999 load imb.: force 20.7% Step Time Lambda 160280000 3205600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93849e+03 1.19722e+04 1.66773e+01 5.40607e+01 -8.92729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38305e+04 -1.50535e+04 -1.23175e+05 3.02046e+04 -9.29709e+04 Temperature Pressure (bar) Constr. rmsd 2.95827e+02 -2.67738e+01 1.97723e-04 DD step 160284999 load imb.: force 21.8% Step Time Lambda 160285000 3205700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18613e+03 1.18337e+04 1.97600e+01 6.89222e+01 -8.90755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34889e+04 -1.50239e+04 -1.22480e+05 3.06268e+04 -9.18529e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 -8.24152e+01 1.92921e-04 DD step 160289999 load imb.: force 19.7% Step Time Lambda 160290000 3205800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98693e+03 1.18276e+04 5.57623e+00 6.63438e+01 -8.94854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34369e+04 -1.48536e+04 -1.22889e+05 3.04064e+04 -9.24829e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 -4.64778e+01 2.00199e-04 DD step 160294999 load imb.: force 20.2% Step Time Lambda 160295000 3205900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03152e+03 1.19657e+04 2.06177e+01 5.51857e+01 -8.88365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34785e+04 -1.49927e+04 -1.22235e+05 3.03758e+04 -9.18589e+04 Temperature Pressure (bar) Constr. rmsd 2.97504e+02 -4.82475e+00 2.01018e-04 DD step 160299999 load imb.: force 25.8% Step Time Lambda 160300000 3206000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18637e+03 1.20252e+04 1.18198e+01 6.62179e+01 -8.89914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45023e+04 -1.51672e+04 -1.23371e+05 3.06770e+04 -9.26943e+04 Temperature Pressure (bar) Constr. rmsd 3.00453e+02 7.04301e+01 2.01924e-04 DD step 160304999 load imb.: force 22.4% Step Time Lambda 160305000 3206100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93850e+03 1.18109e+04 1.29869e+01 6.54929e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39999e+04 -1.50178e+04 -1.23459e+05 3.03403e+04 -9.31185e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 3.42945e+01 2.00281e-04 DD step 160309999 load imb.: force 23.1% Step Time Lambda 160310000 3206200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01179e+03 1.19074e+04 8.89776e+00 5.12617e+01 -8.89061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43087e+04 -1.49753e+04 -1.23211e+05 3.05686e+04 -9.26422e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 3.42119e+01 1.98340e-04 DD step 160314999 load imb.: force 22.6% Step Time Lambda 160315000 3206300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17376e+03 1.17365e+04 2.69856e+01 8.82195e+01 -8.91541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39260e+04 -1.49608e+04 -1.23016e+05 3.09386e+04 -9.20770e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -6.67072e+00 1.85581e-04 DD step 160319999 load imb.: force 20.2% Step Time Lambda 160320000 3206400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99080e+03 1.19423e+04 1.36431e+01 4.71502e+01 -8.96605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43919e+04 -1.51370e+04 -1.24195e+05 3.06801e+04 -9.35153e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 -4.09666e+01 1.97315e-04 DD step 160324999 load imb.: force 21.1% Step Time Lambda 160325000 3206500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95817e+03 1.21380e+04 2.27850e+01 5.13968e+01 -8.92503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43331e+04 -1.51141e+04 -1.23527e+05 3.11455e+04 -9.23816e+04 Temperature Pressure (bar) Constr. rmsd 3.05042e+02 -2.79026e+01 1.89980e-04 DD step 160329999 load imb.: force 21.5% Step Time Lambda 160330000 3206600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98724e+03 1.19556e+04 1.99991e+01 5.28089e+01 -8.91927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44603e+04 -1.50187e+04 -1.23656e+05 3.03890e+04 -9.32670e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 3.13675e+01 2.05801e-04 DD step 160334999 load imb.: force 19.9% Step Time Lambda 160335000 3206700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46316e+03 1.19014e+04 1.87560e+01 4.60083e+01 -8.93044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38996e+04 -1.51183e+04 -1.22893e+05 3.04271e+04 -9.24659e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 2.26214e+00 1.98567e-04 DD step 160339999 load imb.: force 22.5% Step Time Lambda 160340000 3206800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87211e+03 1.19907e+04 2.11280e+01 6.62873e+01 -8.94608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48271e+04 -1.50590e+04 -1.24397e+05 3.02068e+04 -9.41899e+04 Temperature Pressure (bar) Constr. rmsd 2.95849e+02 -9.56609e+01 1.88228e-04 DD step 160344999 load imb.: force 20.8% Step Time Lambda 160345000 3206900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87952e+03 1.19258e+04 2.74951e+01 4.17370e+01 -8.92243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43706e+04 -1.51044e+04 -1.23825e+05 3.06930e+04 -9.31317e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 1.96013e+01 1.94285e-04 DD step 160349999 load imb.: force 20.7% Step Time Lambda 160350000 3207000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06859e+03 1.17842e+04 2.79350e+01 4.56538e+01 -8.93142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44647e+04 -1.51685e+04 -1.24021e+05 3.04609e+04 -9.35600e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 6.69609e+01 1.99856e-04 DD step 160354999 load imb.: force 23.7% Step Time Lambda 160355000 3207100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18849e+03 1.19662e+04 8.48467e+00 5.70619e+01 -8.94708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38730e+04 -1.50849e+04 -1.23208e+05 3.04666e+04 -9.27418e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 -1.78690e+02 1.93630e-04 DD step 160359999 load imb.: force 21.3% Step Time Lambda 160360000 3207200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03410e+03 1.21149e+04 1.89427e+01 6.88134e+01 -8.91397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40745e+04 -1.52073e+04 -1.23185e+05 3.03545e+04 -9.28301e+04 Temperature Pressure (bar) Constr. rmsd 2.97296e+02 4.31247e+01 1.87022e-04 DD step 160364999 load imb.: force 23.7% Step Time Lambda 160365000 3207300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97258e+03 1.18734e+04 1.75295e+01 6.52191e+01 -8.89079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.50442e+04 -1.23390e+05 3.05690e+04 -9.28210e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 -3.63553e+00 2.01684e-04 DD step 160369999 load imb.: force 21.3% Step Time Lambda 160370000 3207400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84669e+03 1.17876e+04 1.50453e+01 7.20159e+01 -8.89888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38156e+04 -1.47748e+04 -1.22858e+05 3.07947e+04 -9.20632e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 -1.16461e+02 2.07954e-04 DD step 160374999 load imb.: force 21.1% Step Time Lambda 160375000 3207500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06102e+03 1.18851e+04 1.53396e+01 5.33290e+01 -8.95238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38231e+04 -1.51428e+04 -1.23475e+05 3.05917e+04 -9.28832e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 -2.19109e+01 2.06885e-04 DD step 160379999 load imb.: force 21.8% Step Time Lambda 160380000 3207600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11659e+03 1.18363e+04 1.04606e+01 6.96800e+01 -8.93464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37073e+04 -1.49480e+04 -1.22969e+05 3.05244e+04 -9.24443e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 -9.83598e+01 1.91671e-04 DD step 160384999 load imb.: force 21.1% Step Time Lambda 160385000 3207700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78585e+03 1.20844e+04 1.50160e+01 6.66051e+01 -8.97088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37161e+04 -1.49489e+04 -1.23422e+05 3.06954e+04 -9.27265e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 3.77830e+01 1.90976e-04 DD step 160389999 load imb.: force 21.7% Step Time Lambda 160390000 3207800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00392e+03 1.20674e+04 2.18206e+01 3.76448e+01 -8.92578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43724e+04 -1.51098e+04 -1.23609e+05 3.05758e+04 -9.30334e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 4.85192e+01 1.95237e-04 DD step 160394999 load imb.: force 24.8% Step Time Lambda 160395000 3207900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17805e+03 1.17246e+04 8.11782e+00 5.66419e+01 -9.00265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36371e+04 -1.49549e+04 -1.23651e+05 3.02843e+04 -9.33669e+04 Temperature Pressure (bar) Constr. rmsd 2.96607e+02 -2.31508e+00 1.97713e-04 DD step 160399999 load imb.: force 22.5% Step Time Lambda 160400000 3208000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16763e+03 1.19773e+04 1.43008e+01 5.80585e+01 -8.97378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36260e+04 -1.50841e+04 -1.23231e+05 3.06766e+04 -9.25540e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -4.65117e+01 1.99917e-04 DD step 160404999 load imb.: force 19.7% Step Time Lambda 160405000 3208100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91126e+03 1.18348e+04 9.90091e+00 4.49857e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32018e+04 -1.50361e+04 -1.22638e+05 3.04624e+04 -9.21758e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 -3.09411e+01 2.02885e-04 DD step 160409999 load imb.: force 22.6% Step Time Lambda 160410000 3208200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02375e+03 1.19346e+04 2.46051e+01 7.29210e+01 -8.91440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46156e+04 -1.51700e+04 -1.23874e+05 3.07072e+04 -9.31666e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 1.22954e+01 1.92893e-04 DD step 160414999 load imb.: force 22.2% Step Time Lambda 160415000 3208300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20674e+03 1.19735e+04 1.18694e+01 7.59051e+01 -8.90573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40728e+04 -1.50673e+04 -1.22929e+05 3.05330e+04 -9.23965e+04 Temperature Pressure (bar) Constr. rmsd 2.99043e+02 -8.95854e+01 2.00472e-04 DD step 160419999 load imb.: force 22.3% Step Time Lambda 160420000 3208400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88466e+03 1.20256e+04 9.24040e+00 6.73268e+01 -8.92460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34002e+04 -1.49231e+04 -1.22582e+05 3.04095e+04 -9.21729e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 -1.22234e+02 1.87758e-04 DD step 160424999 load imb.: force 21.2% Step Time Lambda 160425000 3208500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96281e+03 1.16659e+04 2.03378e+01 5.32556e+01 -8.91441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42420e+04 -1.49367e+04 -1.23621e+05 3.08654e+04 -9.27551e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 -2.68538e+01 1.97316e-04 DD step 160429999 load imb.: force 21.5% Step Time Lambda 160430000 3208600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04468e+03 1.19257e+04 2.46685e+01 6.90354e+01 -8.89922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41123e+04 -1.50700e+04 -1.23110e+05 3.07405e+04 -9.23698e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 7.21660e+01 1.91113e-04 DD step 160434999 load imb.: force 19.2% Step Time Lambda 160435000 3208700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13790e+03 1.20278e+04 1.87705e+01 4.92026e+01 -8.91382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38802e+04 -1.51398e+04 -1.22925e+05 3.01744e+04 -9.27501e+04 Temperature Pressure (bar) Constr. rmsd 2.95531e+02 -9.34578e+01 2.00477e-04 DD step 160439999 load imb.: force 22.3% Step Time Lambda 160440000 3208800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23011e+03 1.19797e+04 2.71613e+01 5.56189e+01 -8.89893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41922e+04 -1.51312e+04 -1.23020e+05 3.02533e+04 -9.27668e+04 Temperature Pressure (bar) Constr. rmsd 2.96304e+02 7.24786e-01 2.02842e-04 DD step 160444999 load imb.: force 23.4% Step Time Lambda 160445000 3208900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03276e+03 1.19011e+04 2.08500e+01 4.25272e+01 -8.95575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40294e+04 -1.50401e+04 -1.23630e+05 3.08027e+04 -9.28271e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -4.27572e+01 1.97091e-04 DD step 160449999 load imb.: force 21.5% Step Time Lambda 160450000 3209000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11565e+03 1.17036e+04 1.80707e+01 7.10373e+01 -8.91952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32852e+04 -1.49765e+04 -1.22549e+05 3.04821e+04 -9.20665e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -8.34391e+01 1.98059e-04 DD step 160454999 load imb.: force 22.9% Step Time Lambda 160455000 3209100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98094e+03 1.18896e+04 4.91699e+01 6.91362e+01 -8.93792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36813e+04 -1.49127e+04 -1.22984e+05 3.10249e+04 -9.19596e+04 Temperature Pressure (bar) Constr. rmsd 3.03861e+02 -1.73382e+01 1.99430e-04 DD step 160459999 load imb.: force 21.8% Step Time Lambda 160460000 3209200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00008e+03 1.19101e+04 2.87551e+01 6.63231e+01 -8.90506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43105e+04 -1.50164e+04 -1.23372e+05 3.02337e+04 -9.31385e+04 Temperature Pressure (bar) Constr. rmsd 2.96112e+02 5.94787e+01 1.94888e-04 DD step 160464999 load imb.: force 23.5% Step Time Lambda 160465000 3209300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89941e+03 1.18079e+04 1.58451e+01 7.77563e+01 -8.93152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31920e+04 -1.49388e+04 -1.22645e+05 3.04489e+04 -9.21963e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 -1.49236e+01 2.09506e-04 DD step 160469999 load imb.: force 21.2% Step Time Lambda 160470000 3209400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03563e+03 1.19898e+04 1.89238e+01 7.86269e+01 -8.97810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.50369e+04 -1.23761e+05 3.06923e+04 -9.30686e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -7.99286e+01 1.96805e-04 DD step 160474999 load imb.: force 22.5% Step Time Lambda 160475000 3209500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86505e+03 1.18087e+04 1.68873e+01 6.29840e+01 -8.91412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39769e+04 -1.48485e+04 -1.23213e+05 3.01303e+04 -9.30827e+04 Temperature Pressure (bar) Constr. rmsd 2.95099e+02 -5.08517e+01 1.85250e-04 DD step 160479999 load imb.: force 21.6% Step Time Lambda 160480000 3209600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79734e+03 1.20257e+04 3.73347e+01 3.25598e+01 -8.89310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40582e+04 -1.51033e+04 -1.23200e+05 3.11480e+04 -9.20515e+04 Temperature Pressure (bar) Constr. rmsd 3.05067e+02 -1.19608e+01 2.09300e-04 DD step 160484999 load imb.: force 22.2% Step Time Lambda 160485000 3209700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83885e+03 1.19628e+04 1.55942e+01 4.44178e+01 -8.92423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43076e+04 -1.50510e+04 -1.23739e+05 3.04413e+04 -9.32979e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 9.53931e+01 1.98857e-04 DD step 160489999 load imb.: force 22.1% Step Time Lambda 160490000 3209800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06136e+03 1.17974e+04 2.56577e+01 6.06757e+01 -8.89842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46337e+04 -1.50687e+04 -1.23742e+05 3.03157e+04 -9.34259e+04 Temperature Pressure (bar) Constr. rmsd 2.96915e+02 8.87193e+01 2.06659e-04 DD step 160494999 load imb.: force 20.8% Step Time Lambda 160495000 3209900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29264e+03 1.17357e+04 1.09159e+01 4.53563e+01 -8.93227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38980e+04 -1.50537e+04 -1.23190e+05 3.02113e+04 -9.29785e+04 Temperature Pressure (bar) Constr. rmsd 2.95893e+02 5.02586e+01 2.00351e-04 Writing checkpoint, step 160496405 at Tue Apr 7 09:36:06 2015 DD step 160499999 load imb.: force 23.2% Step Time Lambda 160500000 3210000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17243e+03 1.20573e+04 2.27950e+01 4.98937e+01 -8.95345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43425e+04 -1.51309e+04 -1.23706e+05 3.10493e+04 -9.26562e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 -3.79812e+01 1.93888e-04 DD step 160504999 load imb.: force 22.0% Step Time Lambda 160505000 3210100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08024e+03 1.20889e+04 2.02179e+01 6.94246e+01 -8.96753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43920e+04 -1.52232e+04 -1.24032e+05 3.08434e+04 -9.31883e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 -7.16905e+01 1.93728e-04 DD step 160509999 load imb.: force 23.3% Step Time Lambda 160510000 3210200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04384e+03 1.20827e+04 1.87711e+01 5.80403e+01 -8.92953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37564e+04 -1.51619e+04 -1.23010e+05 3.10102e+04 -9.20001e+04 Temperature Pressure (bar) Constr. rmsd 3.03717e+02 -1.50578e+01 2.05537e-04 DD step 160514999 load imb.: force 22.3% Step Time Lambda 160515000 3210300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01458e+03 1.17109e+04 2.17600e+01 6.35282e+01 -8.97299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37651e+04 -1.49413e+04 -1.23626e+05 3.06117e+04 -9.30139e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -2.65481e+01 1.93957e-04 DD step 160519999 load imb.: force 19.8% Step Time Lambda 160520000 3210400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90832e+03 1.19995e+04 2.15414e+01 6.87102e+01 -8.94053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38799e+04 -1.50962e+04 -1.23383e+05 3.09897e+04 -9.23937e+04 Temperature Pressure (bar) Constr. rmsd 3.03516e+02 -7.35965e+01 2.15335e-04 DD step 160524999 load imb.: force 23.1% Step Time Lambda 160525000 3210500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07495e+03 1.18568e+04 1.26146e+01 5.33942e+01 -8.92158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42309e+04 -1.50338e+04 -1.23483e+05 3.07269e+04 -9.27558e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 -1.79670e+01 1.97695e-04 DD step 160529999 load imb.: force 20.0% Step Time Lambda 160530000 3210600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05741e+03 1.20067e+04 1.56929e+01 6.27485e+01 -8.91564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46341e+04 -1.50592e+04 -1.23707e+05 3.02388e+04 -9.34684e+04 Temperature Pressure (bar) Constr. rmsd 2.96162e+02 -5.03046e+01 1.90759e-04 DD step 160534999 load imb.: force 21.5% Step Time Lambda 160535000 3210700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93624e+03 1.18902e+04 1.03460e+01 7.55049e+01 -8.94217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40231e+04 -1.50335e+04 -1.23566e+05 3.05250e+04 -9.30410e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 -1.36848e+01 1.91185e-04 DD step 160539999 load imb.: force 21.2% Step Time Lambda 160540000 3210800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16956e+03 1.17582e+04 1.08521e+01 3.04555e+01 -8.97947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35316e+04 -1.50896e+04 -1.23447e+05 3.06117e+04 -9.28351e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 -3.18092e+01 1.86570e-04 DD step 160544999 load imb.: force 22.9% Step Time Lambda 160545000 3210900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93366e+03 1.20736e+04 1.91586e+01 6.13991e+01 -8.89352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40326e+04 -1.50943e+04 -1.22974e+05 3.11405e+04 -9.18339e+04 Temperature Pressure (bar) Constr. rmsd 3.04993e+02 -3.89406e+01 1.89946e-04 DD step 160549999 load imb.: force 20.5% Step Time Lambda 160550000 3211000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26345e+03 1.18674e+04 2.79685e+01 9.47654e+01 -8.94099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41461e+04 -1.51994e+04 -1.23502e+05 3.01478e+04 -9.33542e+04 Temperature Pressure (bar) Constr. rmsd 2.95270e+02 3.89645e+00 1.99782e-04 DD step 160554999 load imb.: force 22.4% Step Time Lambda 160555000 3211100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94426e+03 1.18923e+04 2.20477e+01 5.79030e+01 -8.91458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40672e+04 -1.50753e+04 -1.23372e+05 3.05403e+04 -9.28315e+04 Temperature Pressure (bar) Constr. rmsd 2.99115e+02 -4.48981e+01 1.84885e-04 DD step 160559999 load imb.: force 23.6% Step Time Lambda 160560000 3211200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90269e+03 1.19160e+04 1.84205e+01 5.97397e+01 -8.91617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42232e+04 -1.49079e+04 -1.23396e+05 3.05824e+04 -9.28135e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 7.04720e+01 2.02558e-04 DD step 160564999 load imb.: force 28.9% Step Time Lambda 160565000 3211300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88648e+03 1.19977e+04 8.59307e+00 4.38506e+01 -8.92231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41004e+04 -1.49785e+04 -1.23365e+05 3.10593e+04 -9.23061e+04 Temperature Pressure (bar) Constr. rmsd 3.04198e+02 7.64011e+00 1.99236e-04 DD step 160569999 load imb.: force 24.2% Step Time Lambda 160570000 3211400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86075e+03 1.18055e+04 1.24841e+01 7.87686e+01 -8.90033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36906e+04 -1.48967e+04 -1.22833e+05 3.06553e+04 -9.21778e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -1.67272e+01 1.97833e-04 DD step 160574999 load imb.: force 21.1% Step Time Lambda 160575000 3211500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98400e+03 1.20174e+04 1.20315e+01 8.19247e+01 -8.94737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41932e+04 -1.49992e+04 -1.23571e+05 3.07130e+04 -9.28579e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 -4.03337e+01 1.91862e-04 DD step 160579999 load imb.: force 22.4% Step Time Lambda 160580000 3211600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95866e+03 1.18742e+04 1.40056e+01 5.89322e+01 -8.92749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35668e+04 -1.49768e+04 -1.22913e+05 3.06755e+04 -9.22371e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 3.33471e+01 1.86011e-04 DD step 160584999 load imb.: force 22.9% Step Time Lambda 160585000 3211700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04360e+03 1.20152e+04 1.65947e+01 5.61286e+01 -8.88798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43288e+04 -1.51012e+04 -1.23178e+05 3.05747e+04 -9.26036e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 4.19975e+01 1.97995e-04 DD step 160589999 load imb.: force 23.8% Step Time Lambda 160590000 3211800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06804e+03 1.16081e+04 1.18261e+01 5.74503e+01 -8.89473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29832e+04 -1.49279e+04 -1.22113e+05 3.03171e+04 -9.17959e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 2.50044e+01 1.93024e-04 DD step 160594999 load imb.: force 21.3% Step Time Lambda 160595000 3211900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00052e+03 1.19619e+04 1.82881e+01 6.45882e+01 -8.91775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45545e+04 -1.51131e+04 -1.23800e+05 3.13584e+04 -9.24414e+04 Temperature Pressure (bar) Constr. rmsd 3.07128e+02 2.97337e+01 2.08051e-04 DD step 160599999 load imb.: force 25.7% Step Time Lambda 160600000 3212000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08511e+03 1.18238e+04 2.25841e+01 6.35991e+01 -8.89979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38100e+04 -1.50503e+04 -1.22863e+05 3.05925e+04 -9.22706e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 -1.97141e+01 1.92290e-04 DD step 160604999 load imb.: force 21.5% Step Time Lambda 160605000 3212100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14323e+03 1.19725e+04 1.60041e+01 5.23273e+01 -8.96189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35803e+04 -1.50454e+04 -1.23061e+05 3.09582e+04 -9.21024e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 6.95400e+01 1.98047e-04 DD step 160609999 load imb.: force 20.2% Step Time Lambda 160610000 3212200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93426e+03 1.19414e+04 1.07901e+01 6.41491e+01 -8.94283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30787e+04 -1.48616e+04 -1.22418e+05 3.05571e+04 -9.18609e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 3.97721e+01 1.89384e-04 DD step 160614999 load imb.: force 21.9% Step Time Lambda 160615000 3212300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08305e+03 1.19399e+04 1.77919e+01 5.20725e+01 -8.91617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44507e+04 -1.51099e+04 -1.23630e+05 3.02386e+04 -9.33909e+04 Temperature Pressure (bar) Constr. rmsd 2.96160e+02 6.48671e+01 1.91798e-04 DD step 160619999 load imb.: force 21.3% Step Time Lambda 160620000 3212400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98741e+03 1.16206e+04 1.86167e+01 1.01607e+02 -8.92182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38987e+04 -1.48198e+04 -1.23208e+05 3.07664e+04 -9.24421e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 3.98699e+01 2.03062e-04 DD step 160624999 load imb.: force 21.2% Step Time Lambda 160625000 3212500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00653e+03 1.17464e+04 3.34755e+01 7.06493e+01 -8.91391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35990e+04 -1.49002e+04 -1.22781e+05 3.06334e+04 -9.21480e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 5.36533e+00 1.92521e-04 DD step 160629999 load imb.: force 21.8% Step Time Lambda 160630000 3212600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98938e+03 1.17389e+04 1.47036e+01 4.87019e+01 -8.93735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33499e+04 -1.48565e+04 -1.22788e+05 3.07661e+04 -9.20221e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 -5.65160e+01 1.99800e-04 DD step 160634999 load imb.: force 24.2% Step Time Lambda 160635000 3212700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15355e+03 1.19838e+04 1.52127e+01 6.83520e+01 -8.94135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39654e+04 -1.49835e+04 -1.23142e+05 3.07191e+04 -9.24224e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 2.31150e+01 1.98541e-04 DD step 160639999 load imb.: force 24.2% Step Time Lambda 160640000 3212800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16789e+03 1.21445e+04 1.10178e+01 7.68163e+01 -8.93092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49517e+04 -1.53583e+04 -1.24219e+05 3.08237e+04 -9.33952e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 3.02624e+01 2.06902e-04 DD step 160644999 load imb.: force 23.5% Step Time Lambda 160645000 3212900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07486e+03 1.19557e+04 9.65402e+00 4.99147e+01 -8.94665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38628e+04 -1.50459e+04 -1.23285e+05 3.06430e+04 -9.26420e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 -1.10036e+02 1.98198e-04 DD step 160649999 load imb.: force 22.6% Step Time Lambda 160650000 3213000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06982e+03 1.20555e+04 1.35489e+01 6.22544e+01 -8.96289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.50878e+04 -1.23696e+05 3.10604e+04 -9.26354e+04 Temperature Pressure (bar) Constr. rmsd 3.04209e+02 1.29658e+02 1.92862e-04 DD step 160654999 load imb.: force 24.9% Step Time Lambda 160655000 3213100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15935e+03 1.16164e+04 1.80484e+01 8.43256e+01 -8.95808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34418e+04 -1.48906e+04 -1.23035e+05 3.07678e+04 -9.22673e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 4.26115e+01 2.05266e-04 DD step 160659999 load imb.: force 22.0% Step Time Lambda 160660000 3213200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12554e+03 1.19114e+04 1.27722e+01 7.08051e+01 -8.95633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41626e+04 -1.50501e+04 -1.23655e+05 3.01254e+04 -9.35301e+04 Temperature Pressure (bar) Constr. rmsd 2.95051e+02 -3.23463e+01 1.89681e-04 DD step 160664999 load imb.: force 22.7% Step Time Lambda 160665000 3213300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95080e+03 1.17995e+04 1.17175e+01 6.04622e+01 -8.90424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38095e+04 -1.48736e+04 -1.22903e+05 3.07068e+04 -9.21962e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -9.22184e+01 2.02661e-04 DD step 160669999 load imb.: force 25.0% Step Time Lambda 160670000 3213400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09287e+03 1.19951e+04 1.03262e+01 8.42402e+01 -8.93560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45937e+04 -1.51217e+04 -1.23889e+05 3.06323e+04 -9.32565e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 -1.18757e+01 1.87043e-04 DD step 160674999 load imb.: force 23.0% Step Time Lambda 160675000 3213500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94280e+03 1.19028e+04 1.46100e+01 3.77382e+01 -8.90755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37745e+04 -1.49651e+04 -1.22917e+05 3.08142e+04 -9.21029e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 9.53210e+01 2.03486e-04 DD step 160679999 load imb.: force 21.8% Step Time Lambda 160680000 3213600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03938e+03 1.18432e+04 2.43884e+01 4.82505e+01 -8.86698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43835e+04 -1.48975e+04 -1.22996e+05 3.10844e+04 -9.19112e+04 Temperature Pressure (bar) Constr. rmsd 3.04444e+02 1.25912e+02 1.99426e-04 DD step 160684999 load imb.: force 21.2% Step Time Lambda 160685000 3213700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07849e+03 1.18374e+04 9.48209e+00 5.79639e+01 -8.91018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38225e+04 -1.49865e+04 -1.22928e+05 3.10439e+04 -9.18836e+04 Temperature Pressure (bar) Constr. rmsd 3.04048e+02 -6.98797e+01 2.05842e-04 DD step 160689999 load imb.: force 25.2% Step Time Lambda 160690000 3213800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22039e+03 1.17954e+04 1.32076e+01 5.62081e+01 -8.92890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43606e+04 -1.49966e+04 -1.23561e+05 3.06370e+04 -9.29240e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 2.11597e+00 2.06651e-04 DD step 160694999 load imb.: force 20.4% Step Time Lambda 160695000 3213900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77149e+03 1.17853e+04 1.25564e+01 7.21178e+01 -8.92676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38423e+04 -1.48155e+04 -1.23284e+05 3.08661e+04 -9.24178e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 3.27573e+01 1.94924e-04 DD step 160699999 load imb.: force 20.0% Step Time Lambda 160700000 3214000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91537e+03 1.18411e+04 9.39963e+00 7.19704e+01 -8.97328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41658e+04 -1.49996e+04 -1.24060e+05 3.08640e+04 -9.31963e+04 Temperature Pressure (bar) Constr. rmsd 3.02285e+02 1.69451e+01 1.99830e-04 DD step 160704999 load imb.: force 23.6% Step Time Lambda 160705000 3214100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23325e+03 1.18527e+04 1.01998e+01 6.05284e+01 -8.96539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43695e+04 -1.51292e+04 -1.23996e+05 3.08645e+04 -9.31315e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 -2.90412e+01 1.99566e-04 DD step 160709999 load imb.: force 24.2% Step Time Lambda 160710000 3214200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84966e+03 1.18912e+04 7.02350e+00 5.71445e+01 -8.90025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41322e+04 -1.50641e+04 -1.23394e+05 3.02815e+04 -9.31123e+04 Temperature Pressure (bar) Constr. rmsd 2.96581e+02 1.16751e+02 1.89874e-04 DD step 160714999 load imb.: force 17.4% Step Time Lambda 160715000 3214300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93631e+03 1.18081e+04 1.26474e+01 4.93459e+01 -8.91860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42745e+04 -1.50375e+04 -1.23692e+05 3.03046e+04 -9.33871e+04 Temperature Pressure (bar) Constr. rmsd 2.96806e+02 -4.77040e+01 2.00781e-04 DD step 160719999 load imb.: force 25.2% Step Time Lambda 160720000 3214400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89345e+03 1.19041e+04 9.30973e+00 6.03460e+01 -8.87663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39788e+04 -1.49582e+04 -1.22836e+05 3.03632e+04 -9.24729e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 4.64344e+01 2.00188e-04 DD step 160724999 load imb.: force 23.0% Step Time Lambda 160725000 3214500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07535e+03 1.18569e+04 2.79848e+01 6.61591e+01 -8.91295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37943e+04 -1.49679e+04 -1.22865e+05 3.04804e+04 -9.23849e+04 Temperature Pressure (bar) Constr. rmsd 2.98529e+02 6.20961e+01 1.95607e-04 DD step 160729999 load imb.: force 21.3% Step Time Lambda 160730000 3214600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02557e+03 1.17931e+04 2.67152e+01 6.69933e+01 -8.88465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45717e+04 -1.50565e+04 -1.23562e+05 3.06286e+04 -9.29337e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 5.55749e+01 1.97601e-04 DD step 160734999 load imb.: force 22.7% Step Time Lambda 160735000 3214700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14645e+03 1.18549e+04 2.66819e+01 4.61275e+01 -8.87397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39897e+04 -1.50604e+04 -1.22716e+05 3.01022e+04 -9.26135e+04 Temperature Pressure (bar) Constr. rmsd 2.94824e+02 -2.75537e+01 1.85907e-04 DD step 160739999 load imb.: force 22.2% Step Time Lambda 160740000 3214800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03410e+03 1.18521e+04 2.03161e+01 8.73552e+01 -8.91284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41702e+04 -1.50942e+04 -1.23399e+05 3.02453e+04 -9.31536e+04 Temperature Pressure (bar) Constr. rmsd 2.96226e+02 -4.30063e+01 2.01247e-04 DD step 160744999 load imb.: force 19.6% Step Time Lambda 160745000 3214900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06763e+03 1.18326e+04 9.98754e+00 4.44598e+01 -8.97952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40091e+04 -1.51018e+04 -1.23952e+05 3.05871e+04 -9.33644e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 5.12901e+01 2.07068e-04 DD step 160749999 load imb.: force 21.0% Step Time Lambda 160750000 3215000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79519e+03 1.19474e+04 8.51920e+00 8.28616e+01 -8.90947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45277e+04 -1.49328e+04 -1.23721e+05 3.09812e+04 -9.27399e+04 Temperature Pressure (bar) Constr. rmsd 3.03433e+02 2.68119e+01 2.00195e-04 DD step 160754999 load imb.: force 22.7% Step Time Lambda 160755000 3215100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00610e+03 1.19622e+04 1.34409e+01 6.30380e+01 -8.94893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37928e+04 -1.50200e+04 -1.23257e+05 3.12169e+04 -9.20404e+04 Temperature Pressure (bar) Constr. rmsd 3.05741e+02 9.22770e+00 1.92138e-04 DD step 160759999 load imb.: force 21.7% Step Time Lambda 160760000 3215200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30221e+03 1.18018e+04 2.03177e+01 7.49265e+01 -8.96497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36336e+04 -1.50423e+04 -1.23126e+05 3.07251e+04 -9.24012e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 9.51014e+01 1.95493e-04 DD step 160764999 load imb.: force 23.8% Step Time Lambda 160765000 3215300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11219e+03 1.19335e+04 3.00195e+01 5.86036e+01 -8.94289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36483e+04 -1.48616e+04 -1.22804e+05 3.06820e+04 -9.21224e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -2.34128e+00 2.04003e-04 DD step 160769999 load imb.: force 21.0% Step Time Lambda 160770000 3215400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10129e+03 1.18181e+04 1.44824e+01 5.24960e+01 -8.95137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32090e+04 -1.49638e+04 -1.22700e+05 3.09532e+04 -9.17470e+04 Temperature Pressure (bar) Constr. rmsd 3.03159e+02 -4.05133e+01 2.07207e-04 DD step 160774999 load imb.: force 21.3% Step Time Lambda 160775000 3215500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17445e+03 1.18136e+04 1.57505e+01 5.27492e+01 -8.93299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37676e+04 -1.49883e+04 -1.23029e+05 3.01720e+04 -9.28572e+04 Temperature Pressure (bar) Constr. rmsd 2.95508e+02 7.57797e+01 1.89043e-04 DD step 160779999 load imb.: force 21.0% Step Time Lambda 160780000 3215600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04951e+03 1.17567e+04 1.15899e+01 6.27202e+01 -8.94858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36050e+04 -1.50242e+04 -1.23234e+05 3.09269e+04 -9.23076e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 -1.90154e+01 1.94973e-04 DD step 160784999 load imb.: force 21.1% Step Time Lambda 160785000 3215700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14232e+03 1.17719e+04 1.03130e+01 6.82404e+01 -8.98429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33454e+04 -1.50203e+04 -1.23216e+05 3.07725e+04 -9.24434e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 -2.47880e+01 2.07118e-04 DD step 160789999 load imb.: force 21.1% Step Time Lambda 160790000 3215800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92820e+03 1.18852e+04 1.39486e+01 4.34039e+01 -8.91186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41822e+04 -1.50186e+04 -1.23449e+05 3.01651e+04 -9.32836e+04 Temperature Pressure (bar) Constr. rmsd 2.95440e+02 9.18040e+00 1.89573e-04 DD step 160794999 load imb.: force 21.4% Step Time Lambda 160795000 3215900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20358e+03 1.19334e+04 1.66657e+01 5.13727e+01 -8.97215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40153e+04 -1.50852e+04 -1.23617e+05 3.04987e+04 -9.31183e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 -5.49066e+01 1.94255e-04 DD step 160799999 load imb.: force 23.1% Step Time Lambda 160800000 3216000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08652e+03 1.18259e+04 1.47880e+01 4.55903e+01 -8.94965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40080e+04 -1.50315e+04 -1.23563e+05 3.08077e+04 -9.27555e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 1.60459e+01 2.07435e-04 DD step 160804999 load imb.: force 23.1% Step Time Lambda 160805000 3216100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94831e+03 1.20109e+04 2.25494e+01 5.81373e+01 -8.92359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38794e+04 -1.50166e+04 -1.23092e+05 3.04761e+04 -9.26159e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 5.23230e-01 2.04687e-04 DD step 160809999 load imb.: force 20.3% Step Time Lambda 160810000 3216200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08478e+03 1.17870e+04 1.76364e+01 5.45999e+01 -8.89288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32448e+04 -1.50287e+04 -1.22258e+05 3.05599e+04 -9.16983e+04 Temperature Pressure (bar) Constr. rmsd 2.99307e+02 -6.23576e+01 1.91660e-04 DD step 160814999 load imb.: force 22.5% Step Time Lambda 160815000 3216300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17251e+03 1.16894e+04 9.89459e+00 5.54994e+01 -8.95013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35809e+04 -1.49907e+04 -1.23146e+05 3.08932e+04 -9.22524e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 1.08847e+00 1.98660e-04 DD step 160819999 load imb.: force 22.8% Step Time Lambda 160820000 3216400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97719e+03 1.19735e+04 1.44502e+01 5.69886e+01 -8.94054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41292e+04 -1.50067e+04 -1.23519e+05 3.08405e+04 -9.26787e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 4.63581e+01 1.99570e-04 DD step 160824999 load imb.: force 20.9% Step Time Lambda 160825000 3216500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02079e+03 1.20399e+04 8.20848e+00 5.65966e+01 -8.94226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41709e+04 -1.51836e+04 -1.23652e+05 3.06384e+04 -9.30133e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 6.12965e+01 1.99063e-04 DD step 160829999 load imb.: force 21.6% Step Time Lambda 160830000 3216600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14656e+03 1.17779e+04 9.68387e+00 4.79884e+01 -8.95190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.51427e+04 -1.23648e+05 3.07039e+04 -9.29440e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 4.51496e+01 1.83455e-04 DD step 160834999 load imb.: force 21.8% Step Time Lambda 160835000 3216700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95918e+03 1.17571e+04 1.99596e+01 5.10459e+01 -8.91456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38492e+04 -1.49767e+04 -1.23184e+05 3.04262e+04 -9.27580e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 -7.13887e+01 2.00351e-04 DD step 160839999 load imb.: force 25.0% Step Time Lambda 160840000 3216800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16011e+03 1.19214e+04 2.49822e+01 5.27519e+01 -8.95166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36024e+04 -1.52427e+04 -1.23202e+05 3.08618e+04 -9.23407e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 -5.12013e+01 2.02770e-04 DD step 160844999 load imb.: force 20.8% Step Time Lambda 160845000 3216900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04181e+03 1.19531e+04 2.71211e+01 6.64285e+01 -8.94026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41438e+04 -1.50135e+04 -1.23471e+05 3.05538e+04 -9.29175e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 4.05501e+01 1.88538e-04 DD step 160849999 load imb.: force 26.2% Step Time Lambda 160850000 3217000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02806e+03 1.21838e+04 1.56706e+01 5.48081e+01 -8.96086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43431e+04 -1.51525e+04 -1.23822e+05 3.09217e+04 -9.29001e+04 Temperature Pressure (bar) Constr. rmsd 3.02851e+02 -4.24102e+01 1.93769e-04 DD step 160854999 load imb.: force 21.0% Step Time Lambda 160855000 3217100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11928e+03 1.19237e+04 2.48712e+01 6.52646e+01 -8.95844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40151e+04 -1.49121e+04 -1.23378e+05 3.05147e+04 -9.28638e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 3.88719e+01 1.94232e-04 DD step 160859999 load imb.: force 20.3% Step Time Lambda 160860000 3217200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03926e+03 1.17796e+04 1.76121e+01 7.49431e+01 -8.95139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42356e+04 -1.49529e+04 -1.23791e+05 3.07833e+04 -9.30077e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 8.78613e+01 2.03010e-04 DD step 160864999 load imb.: force 21.1% Step Time Lambda 160865000 3217300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82279e+03 1.19187e+04 2.51055e+01 6.28618e+01 -8.90071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37312e+04 -1.48391e+04 -1.22748e+05 3.02584e+04 -9.24896e+04 Temperature Pressure (bar) Constr. rmsd 2.96354e+02 -1.55320e-01 1.95379e-04 DD step 160869999 load imb.: force 19.9% Step Time Lambda 160870000 3217400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94353e+03 1.19468e+04 2.20373e+01 7.22810e+01 -8.95117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40934e+04 -1.51561e+04 -1.23776e+05 3.07108e+04 -9.30656e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 -4.87459e+01 2.00683e-04 DD step 160874999 load imb.: force 23.4% Step Time Lambda 160875000 3217500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29562e+03 1.18898e+04 9.10259e+00 6.47074e+01 -8.94281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40518e+04 -1.50846e+04 -1.23305e+05 3.05300e+04 -9.27753e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 7.12149e+01 1.94199e-04 DD step 160879999 load imb.: force 25.4% Step Time Lambda 160880000 3217600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01289e+03 1.20106e+04 1.45637e+01 6.24123e+01 -8.91959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42851e+04 -1.50786e+04 -1.23459e+05 3.02819e+04 -9.31773e+04 Temperature Pressure (bar) Constr. rmsd 2.96584e+02 2.37890e+01 1.91997e-04 DD step 160884999 load imb.: force 22.3% Step Time Lambda 160885000 3217700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93869e+03 1.19250e+04 1.87444e+01 5.99368e+01 -8.88547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42498e+04 -1.48858e+04 -1.23048e+05 3.04821e+04 -9.25658e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -2.25584e+01 1.97479e-04 DD step 160889999 load imb.: force 20.8% Step Time Lambda 160890000 3217800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84572e+03 1.19167e+04 1.23961e+01 4.78284e+01 -8.95452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44488e+04 -1.50324e+04 -1.24204e+05 3.08447e+04 -9.33590e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -4.22514e+01 1.99112e-04 DD step 160894999 load imb.: force 21.1% Step Time Lambda 160895000 3217900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97779e+03 1.19450e+04 1.49366e+01 5.92632e+01 -8.96395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42814e+04 -1.52207e+04 -1.24145e+05 3.06949e+04 -9.34497e+04 Temperature Pressure (bar) Constr. rmsd 3.00629e+02 -5.40210e+01 2.02754e-04 DD step 160899999 load imb.: force 20.8% Step Time Lambda 160900000 3218000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09244e+03 1.19533e+04 1.12030e+01 4.45827e+01 -8.88608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37031e+04 -1.49261e+04 -1.22388e+05 3.08757e+04 -9.15128e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 6.53836e+01 1.98359e-04 DD step 160904999 load imb.: force 20.2% Step Time Lambda 160905000 3218100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07571e+03 1.17686e+04 2.39020e+01 7.99963e+01 -8.96844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33672e+04 -1.48458e+04 -1.22949e+05 3.03807e+04 -9.25685e+04 Temperature Pressure (bar) Constr. rmsd 2.97552e+02 3.52237e+01 1.89797e-04 DD step 160909999 load imb.: force 21.1% Step Time Lambda 160910000 3218200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23431e+03 1.17580e+04 1.13284e+01 7.14621e+01 -8.92931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35529e+04 -1.50673e+04 -1.22838e+05 3.06313e+04 -9.22070e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 -9.24598e+01 1.96839e-04 DD step 160914999 load imb.: force 22.0% Step Time Lambda 160915000 3218300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21954e+03 1.19426e+04 1.44401e+01 5.48818e+01 -8.89247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42282e+04 -1.49671e+04 -1.22889e+05 3.06605e+04 -9.22281e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 1.24485e+02 2.00930e-04 DD step 160919999 load imb.: force 18.9% Step Time Lambda 160920000 3218400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10761e+03 1.19075e+04 1.80583e+01 4.62764e+01 -8.92363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38176e+04 -1.49775e+04 -1.22952e+05 3.06084e+04 -9.23435e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 5.64375e+01 1.94661e-04 DD step 160924999 load imb.: force 21.2% Step Time Lambda 160925000 3218500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97132e+03 1.20793e+04 7.63471e+00 5.13459e+01 -8.90998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38512e+04 -1.50398e+04 -1.22881e+05 3.09382e+04 -9.19431e+04 Temperature Pressure (bar) Constr. rmsd 3.03012e+02 -6.31630e+01 1.97531e-04 DD step 160929999 load imb.: force 21.8% Step Time Lambda 160930000 3218600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91372e+03 1.19808e+04 2.24288e+01 5.97792e+01 -8.97846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40525e+04 -1.50930e+04 -1.23953e+05 3.13811e+04 -9.25722e+04 Temperature Pressure (bar) Constr. rmsd 3.07350e+02 -9.12743e+01 1.95278e-04 DD step 160934999 load imb.: force 23.9% Step Time Lambda 160935000 3218700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91271e+03 1.19719e+04 1.67192e+01 5.91207e+01 -8.90489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41003e+04 -1.49873e+04 -1.23176e+05 3.08538e+04 -9.23222e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 3.40074e+01 1.93639e-04 DD step 160939999 load imb.: force 22.9% Step Time Lambda 160940000 3218800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20149e+03 1.17222e+04 2.40556e+01 6.10468e+01 -8.96285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39772e+04 -1.51262e+04 -1.23723e+05 3.11877e+04 -9.25353e+04 Temperature Pressure (bar) Constr. rmsd 3.05456e+02 -9.80453e+00 1.96826e-04 DD step 160944999 load imb.: force 25.0% Step Time Lambda 160945000 3218900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22045e+03 1.19576e+04 2.03288e+01 5.31690e+01 -8.91926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40990e+04 -1.51427e+04 -1.23183e+05 3.08349e+04 -9.23478e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 4.26212e+01 2.03468e-04 DD step 160949999 load imb.: force 22.0% Step Time Lambda 160950000 3219000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98841e+03 1.17645e+04 2.10331e+01 5.77100e+01 -9.00632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38555e+04 -1.48939e+04 -1.23981e+05 3.07465e+04 -9.32344e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 -3.45276e+01 1.95898e-04 Writing checkpoint, step 160953070 at Tue Apr 7 09:51:06 2015 DD step 160954999 load imb.: force 22.3% Step Time Lambda 160955000 3219100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10718e+03 1.16996e+04 2.02876e+01 6.47417e+01 -8.96958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36459e+04 -1.48955e+04 -1.23345e+05 3.12948e+04 -9.20506e+04 Temperature Pressure (bar) Constr. rmsd 3.06505e+02 -2.24913e+01 1.98305e-04 DD step 160959999 load imb.: force 20.2% Step Time Lambda 160960000 3219200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27693e+03 1.20451e+04 2.32824e+01 7.12826e+01 -8.96290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44259e+04 -1.51925e+04 -1.23831e+05 3.07635e+04 -9.30672e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 -3.69804e+01 2.11434e-04 DD step 160964999 load imb.: force 19.9% Step Time Lambda 160965000 3219300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25491e+03 1.19036e+04 9.57904e+00 6.16083e+01 -8.95689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40733e+04 -1.51607e+04 -1.23573e+05 3.06374e+04 -9.29358e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 -3.11397e+01 1.96716e-04 DD step 160969999 load imb.: force 22.1% Step Time Lambda 160970000 3219400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14633e+03 1.18654e+04 1.56556e+01 5.88978e+01 -8.95013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38252e+04 -1.50210e+04 -1.23261e+05 3.01374e+04 -9.31239e+04 Temperature Pressure (bar) Constr. rmsd 2.95169e+02 -6.83918e+01 2.07923e-04 DD step 160974999 load imb.: force 23.7% Step Time Lambda 160975000 3219500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06744e+03 1.16382e+04 1.55008e+01 7.51916e+01 -8.95901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37236e+04 -1.49251e+04 -1.23443e+05 3.09877e+04 -9.24548e+04 Temperature Pressure (bar) Constr. rmsd 3.03497e+02 -2.61488e+01 1.83144e-04 DD step 160979999 load imb.: force 19.9% Step Time Lambda 160980000 3219600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04632e+03 1.17125e+04 2.47359e+01 4.50625e+01 -8.97737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34742e+04 -1.49132e+04 -1.23333e+05 3.04345e+04 -9.28981e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 -1.12322e+02 1.93695e-04 DD step 160984999 load imb.: force 23.7% Step Time Lambda 160985000 3219700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00520e+03 1.18983e+04 1.65234e+01 6.24360e+01 -8.92266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37449e+04 -1.49509e+04 -1.22940e+05 3.06596e+04 -9.22804e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 7.37914e+00 1.91459e-04 DD step 160989999 load imb.: force 22.5% Step Time Lambda 160990000 3219800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01473e+03 1.20261e+04 3.31273e+01 7.23508e+01 -8.89295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45750e+04 -1.51173e+04 -1.23476e+05 3.07056e+04 -9.27699e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 -1.30030e-01 1.84147e-04 DD step 160994999 load imb.: force 21.6% Step Time Lambda 160995000 3219900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04647e+03 1.19704e+04 8.90660e+00 5.51109e+01 -8.92221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43402e+04 -1.51312e+04 -1.23613e+05 3.03050e+04 -9.33075e+04 Temperature Pressure (bar) Constr. rmsd 2.96811e+02 -7.28226e+00 2.02735e-04 DD step 160999999 load imb.: force 21.3% Step Time Lambda 161000000 3220000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13378e+03 1.17147e+04 2.92716e+01 5.38986e+01 -8.96366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35192e+04 -1.49984e+04 -1.23222e+05 3.08810e+04 -9.23415e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 4.61267e+01 1.88907e-04 DD step 161004999 load imb.: force 21.9% Step Time Lambda 161005000 3220100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04420e+03 1.17702e+04 2.38876e+01 5.86342e+01 -8.93874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37927e+04 -1.48106e+04 -1.23094e+05 2.99871e+04 -9.31067e+04 Temperature Pressure (bar) Constr. rmsd 2.93697e+02 -6.97275e+01 1.97258e-04 DD step 161009999 load imb.: force 22.3% Step Time Lambda 161010000 3220200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91351e+03 1.19699e+04 2.02684e+01 6.29121e+01 -8.94141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39391e+04 -1.51169e+04 -1.23504e+05 3.07666e+04 -9.27370e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 -8.38367e+01 1.97385e-04 DD step 161014999 load imb.: force 18.9% Step Time Lambda 161015000 3220300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02828e+03 1.18463e+04 2.24162e+01 7.24616e+01 -8.92441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39168e+04 -1.50299e+04 -1.23221e+05 3.05980e+04 -9.26234e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -8.19942e+00 2.02771e-04 DD step 161019999 load imb.: force 20.6% Step Time Lambda 161020000 3220400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84681e+03 1.19446e+04 2.06782e+01 8.20793e+01 -8.98595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39385e+04 -1.50435e+04 -1.23947e+05 3.11302e+04 -9.28171e+04 Temperature Pressure (bar) Constr. rmsd 3.04892e+02 -9.52672e+01 2.02438e-04 DD step 161024999 load imb.: force 21.9% Step Time Lambda 161025000 3220500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05672e+03 1.20077e+04 1.58943e+01 6.84166e+01 -8.97205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35778e+04 -1.51275e+04 -1.23277e+05 3.08036e+04 -9.24735e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 -1.03537e+02 1.96339e-04 DD step 161029999 load imb.: force 22.0% Step Time Lambda 161030000 3220600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94766e+03 1.19040e+04 4.83847e+00 5.10115e+01 -8.93963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41639e+04 -1.49915e+04 -1.23644e+05 3.12609e+04 -9.23833e+04 Temperature Pressure (bar) Constr. rmsd 3.06173e+02 -1.98386e+01 1.94703e-04 DD step 161034999 load imb.: force 21.4% Step Time Lambda 161035000 3220700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09965e+03 1.19578e+04 1.62895e+01 5.21040e+01 -8.95803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37084e+04 -1.52015e+04 -1.23364e+05 3.09252e+04 -9.24392e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 1.99475e+01 2.00728e-04 DD step 161039999 load imb.: force 20.9% Step Time Lambda 161040000 3220800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99308e+03 1.17816e+04 1.70488e+01 7.91598e+01 -8.95516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.50383e+04 -1.23668e+05 3.08492e+04 -9.28187e+04 Temperature Pressure (bar) Constr. rmsd 3.02140e+02 7.13837e+01 1.99228e-04 DD step 161044999 load imb.: force 21.0% Step Time Lambda 161045000 3220900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85406e+03 1.20292e+04 1.49938e+01 5.89758e+01 -8.87855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38297e+04 -1.50043e+04 -1.22662e+05 3.04062e+04 -9.22561e+04 Temperature Pressure (bar) Constr. rmsd 2.97801e+02 4.42740e+01 1.90450e-04 DD step 161049999 load imb.: force 21.3% Step Time Lambda 161050000 3221000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08626e+03 1.17566e+04 1.32769e+01 5.73142e+01 -8.96222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36654e+04 -1.48345e+04 -1.23209e+05 3.07699e+04 -9.24388e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 2.15520e+01 2.04723e-04 DD step 161054999 load imb.: force 20.9% Step Time Lambda 161055000 3221100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07545e+03 1.17552e+04 1.24117e+01 8.57517e+01 -8.92301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30027e+04 -1.48526e+04 -1.22156e+05 3.06166e+04 -9.15399e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 2.29088e+01 1.86964e-04 DD step 161059999 load imb.: force 22.5% Step Time Lambda 161060000 3221200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92496e+03 1.20051e+04 1.45005e+01 5.25447e+01 -8.91191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43413e+04 -1.50401e+04 -1.23503e+05 3.03090e+04 -9.31944e+04 Temperature Pressure (bar) Constr. rmsd 2.96850e+02 1.87112e+01 1.98328e-04 DD step 161064999 load imb.: force 19.1% Step Time Lambda 161065000 3221300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15219e+03 1.20138e+04 2.33043e+01 4.47020e+01 -8.95063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38808e+04 -1.51676e+04 -1.23321e+05 3.06739e+04 -9.26468e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -5.76872e+00 2.05413e-04 DD step 161069999 load imb.: force 20.7% Step Time Lambda 161070000 3221400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90814e+03 1.16904e+04 1.92890e+01 6.01896e+01 -8.96697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37237e+04 -1.50239e+04 -1.23739e+05 3.09123e+04 -9.28270e+04 Temperature Pressure (bar) Constr. rmsd 3.02759e+02 -1.52510e+00 2.05006e-04 DD step 161074999 load imb.: force 23.3% Step Time Lambda 161075000 3221500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99758e+03 1.17613e+04 1.44372e+01 7.54159e+01 -8.89462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40272e+04 -1.50211e+04 -1.23146e+05 3.03059e+04 -9.28399e+04 Temperature Pressure (bar) Constr. rmsd 2.96819e+02 -6.50444e+00 1.86893e-04 DD step 161079999 load imb.: force 24.2% Step Time Lambda 161080000 3221600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99839e+03 1.20515e+04 2.08924e+01 4.57182e+01 -8.97015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45609e+04 -1.51328e+04 -1.24279e+05 3.05635e+04 -9.37151e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 7.66067e+00 1.96791e-04 DD step 161084999 load imb.: force 21.5% Step Time Lambda 161085000 3221700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93570e+03 1.18314e+04 1.48289e+01 5.96668e+01 -8.91287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45306e+04 -1.48988e+04 -1.23717e+05 3.11193e+04 -9.25972e+04 Temperature Pressure (bar) Constr. rmsd 3.04786e+02 -1.05500e+01 1.99323e-04 DD step 161089999 load imb.: force 21.3% Step Time Lambda 161090000 3221800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97816e+03 1.18817e+04 2.39943e+01 4.80150e+01 -8.93425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37564e+04 -1.49731e+04 -1.23140e+05 3.06342e+04 -9.25060e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 -2.02903e+01 1.99510e-04 DD step 161094999 load imb.: force 23.3% Step Time Lambda 161095000 3221900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08213e+03 1.18537e+04 1.59811e+01 5.10615e+01 -8.95720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37109e+04 -1.50070e+04 -1.23287e+05 3.03128e+04 -9.29744e+04 Temperature Pressure (bar) Constr. rmsd 2.96887e+02 3.78663e+01 2.01108e-04 DD step 161099999 load imb.: force 25.9% Step Time Lambda 161100000 3222000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10183e+03 1.16930e+04 1.48377e+01 5.07683e+01 -8.97985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34471e+04 -1.48823e+04 -1.23267e+05 3.05302e+04 -9.27373e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 -6.91630e+00 1.90283e-04 DD step 161104999 load imb.: force 23.9% Step Time Lambda 161105000 3222100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13696e+03 1.20158e+04 1.42192e+01 5.91894e+01 -8.98871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37693e+04 -1.49584e+04 -1.23389e+05 3.08149e+04 -9.25738e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 -5.74067e-01 2.14740e-04 DD step 161109999 load imb.: force 25.1% Step Time Lambda 161110000 3222200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18766e+03 1.18954e+04 2.84749e+01 6.20786e+01 -8.92169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49598e+04 -1.50782e+04 -1.24081e+05 3.08397e+04 -9.32414e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 6.17550e+01 2.05411e-04 DD step 161114999 load imb.: force 22.8% Step Time Lambda 161115000 3222300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98972e+03 1.19320e+04 1.56822e+01 5.68432e+01 -8.90377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38857e+04 -1.49861e+04 -1.22915e+05 3.03440e+04 -9.25713e+04 Temperature Pressure (bar) Constr. rmsd 2.97192e+02 2.39931e+01 1.92346e-04 DD step 161119999 load imb.: force 25.3% Step Time Lambda 161120000 3222400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08094e+03 1.15737e+04 1.92937e+01 6.05283e+01 -8.92325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32756e+04 -1.48780e+04 -1.22652e+05 3.07657e+04 -9.18860e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 6.82172e+01 2.03574e-04 DD step 161124999 load imb.: force 20.2% Step Time Lambda 161125000 3222500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05865e+03 1.18175e+04 1.51129e+01 4.66986e+01 -8.93090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38077e+04 -1.50266e+04 -1.23205e+05 3.09095e+04 -9.22958e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 -6.35421e+01 1.89725e-04 DD step 161129999 load imb.: force 19.2% Step Time Lambda 161130000 3222600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09162e+03 1.20534e+04 1.12476e+01 4.11457e+01 -8.96621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37710e+04 -1.51261e+04 -1.23362e+05 3.08021e+04 -9.25596e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -2.31171e+01 2.03318e-04 DD step 161134999 load imb.: force 24.5% Step Time Lambda 161135000 3222700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90145e+03 1.19810e+04 2.12726e+01 4.85521e+01 -8.92851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37434e+04 -1.49371e+04 -1.23013e+05 3.05748e+04 -9.24386e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 -1.79010e+01 1.88233e-04 DD step 161139999 load imb.: force 21.2% Step Time Lambda 161140000 3222800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29090e+03 1.18197e+04 1.19126e+01 6.67383e+01 -8.97753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38583e+04 -1.49632e+04 -1.23408e+05 3.09610e+04 -9.24466e+04 Temperature Pressure (bar) Constr. rmsd 3.03235e+02 1.91570e+01 1.95860e-04 DD step 161144999 load imb.: force 21.2% Step Time Lambda 161145000 3222900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14648e+03 1.19295e+04 2.27576e+01 3.92941e+01 -9.02716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42441e+04 -1.50340e+04 -1.24412e+05 3.04717e+04 -9.39400e+04 Temperature Pressure (bar) Constr. rmsd 2.98443e+02 6.00793e+01 1.92096e-04 DD step 161149999 load imb.: force 21.1% Step Time Lambda 161150000 3223000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03660e+03 1.17889e+04 7.17063e+00 5.23593e+01 -8.93297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37191e+04 -1.49611e+04 -1.23125e+05 3.10446e+04 -9.20803e+04 Temperature Pressure (bar) Constr. rmsd 3.04054e+02 1.87828e+00 2.02948e-04 DD step 161154999 load imb.: force 26.7% Step Time Lambda 161155000 3223100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86833e+03 1.17376e+04 8.21955e+00 6.56942e+01 -8.90724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37872e+04 -1.48862e+04 -1.23066e+05 3.05739e+04 -9.24921e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 3.27526e+01 1.98773e-04 DD step 161159999 load imb.: force 22.0% Step Time Lambda 161160000 3223200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83727e+03 1.19154e+04 2.00030e+01 7.08413e+01 -8.87942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38030e+04 -1.50504e+04 -1.22804e+05 3.08831e+04 -9.19210e+04 Temperature Pressure (bar) Constr. rmsd 3.02472e+02 8.34320e+01 1.80960e-04 DD step 161164999 load imb.: force 20.8% Step Time Lambda 161165000 3223300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86473e+03 1.18246e+04 1.71840e+01 4.22329e+01 -8.90890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40657e+04 -1.48941e+04 -1.23300e+05 3.04953e+04 -9.28048e+04 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 4.51524e+01 1.99312e-04 DD step 161169999 load imb.: force 23.1% Step Time Lambda 161170000 3223400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09604e+03 1.17727e+04 1.79226e+01 6.67795e+01 -8.91162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45287e+04 -1.49895e+04 -1.23681e+05 3.09021e+04 -9.27787e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 1.04944e+02 2.01467e-04 DD step 161174999 load imb.: force 22.5% Step Time Lambda 161175000 3223500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95911e+03 1.18842e+04 1.56686e+01 5.22304e+01 -8.90676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37396e+04 -1.50198e+04 -1.22916e+05 3.05519e+04 -9.23638e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 1.76011e+01 1.95184e-04 DD step 161179999 load imb.: force 22.1% Step Time Lambda 161180000 3223600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10747e+03 1.20645e+04 1.47728e+01 7.21788e+01 -8.95680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42567e+04 -1.52015e+04 -1.23767e+05 3.09002e+04 -9.28671e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 6.97039e+01 1.94229e-04 DD step 161184999 load imb.: force 21.3% Step Time Lambda 161185000 3223700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07681e+03 1.17895e+04 1.17911e+01 6.60505e+01 -8.98528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41572e+04 -1.50475e+04 -1.24113e+05 3.07626e+04 -9.33508e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 -3.77585e+01 1.88746e-04 DD step 161189999 load imb.: force 23.5% Step Time Lambda 161190000 3223800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13438e+03 1.20176e+04 2.34191e+01 6.83246e+01 -8.98697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40205e+04 -1.49826e+04 -1.23629e+05 3.03201e+04 -9.33090e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 -6.06217e+01 1.88714e-04 DD step 161194999 load imb.: force 19.5% Step Time Lambda 161195000 3223900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11599e+03 1.18455e+04 3.12950e+01 5.42421e+01 -8.92354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41384e+04 -1.49527e+04 -1.23279e+05 3.06317e+04 -9.26477e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 -2.28990e+01 2.13413e-04 DD step 161199999 load imb.: force 25.0% Step Time Lambda 161200000 3224000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81153e+03 1.18167e+04 2.90829e+01 6.23309e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38708e+04 -1.49131e+04 -1.23304e+05 3.08832e+04 -9.24206e+04 Temperature Pressure (bar) Constr. rmsd 3.02474e+02 4.84562e+01 2.05470e-04 DD step 161204999 load imb.: force 20.0% Step Time Lambda 161205000 3224100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08951e+03 1.20217e+04 1.31087e+01 5.71320e+01 -8.96470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38384e+04 -1.50103e+04 -1.23314e+05 3.05479e+04 -9.27665e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 -4.48753e+01 1.97846e-04 DD step 161209999 load imb.: force 21.1% Step Time Lambda 161210000 3224200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05302e+03 1.19679e+04 3.21304e+01 4.63575e+01 -8.95764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39557e+04 -1.50030e+04 -1.23436e+05 3.07164e+04 -9.27193e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 -8.59213e+00 2.04650e-04 DD step 161214999 load imb.: force 23.2% Step Time Lambda 161215000 3224300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06147e+03 1.19506e+04 1.49209e+01 7.79775e+01 -8.96971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42643e+04 -1.50203e+04 -1.23877e+05 3.10150e+04 -9.28618e+04 Temperature Pressure (bar) Constr. rmsd 3.03764e+02 7.50284e+01 1.98551e-04 DD step 161219999 load imb.: force 23.4% Step Time Lambda 161220000 3224400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13613e+03 1.20633e+04 9.42418e+00 6.26905e+01 -8.90566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44454e+04 -1.51715e+04 -1.23402e+05 3.08653e+04 -9.25367e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 -2.09904e+01 2.02406e-04 DD step 161224999 load imb.: force 25.2% Step Time Lambda 161225000 3224500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22898e+03 1.20459e+04 1.91646e+01 8.45969e+01 -8.96851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42574e+04 -1.50823e+04 -1.23646e+05 3.04652e+04 -9.31809e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 -7.87763e+01 1.95257e-04 DD step 161229999 load imb.: force 21.4% Step Time Lambda 161230000 3224600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22980e+03 1.15789e+04 1.38787e+01 3.57122e+01 -8.95655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38447e+04 -1.49804e+04 -1.23532e+05 3.04426e+04 -9.30897e+04 Temperature Pressure (bar) Constr. rmsd 2.98158e+02 -4.77857e+00 2.08332e-04 DD step 161234999 load imb.: force 20.5% Step Time Lambda 161235000 3224700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00331e+03 1.20118e+04 1.86390e+01 4.84768e+01 -8.94207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45595e+04 -1.51668e+04 -1.24065e+05 3.09334e+04 -9.31315e+04 Temperature Pressure (bar) Constr. rmsd 3.02965e+02 3.64765e+01 1.86043e-04 DD step 161239999 load imb.: force 24.8% Step Time Lambda 161240000 3224800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24223e+03 1.18797e+04 2.44947e+01 4.71171e+01 -8.92818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43392e+04 -1.50871e+04 -1.23515e+05 3.09635e+04 -9.25511e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 -1.27623e+01 1.93420e-04 DD step 161244999 load imb.: force 23.4% Step Time Lambda 161245000 3224900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08432e+03 1.19320e+04 8.23023e+00 5.74931e+01 -8.90321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45203e+04 -1.52447e+04 -1.23715e+05 3.06499e+04 -9.30651e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 4.31005e+01 1.97408e-04 DD step 161249999 load imb.: force 20.3% Step Time Lambda 161250000 3225000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83000e+03 1.19255e+04 2.45293e+01 4.54842e+01 -8.89389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42647e+04 -1.48804e+04 -1.23258e+05 3.06847e+04 -9.25738e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 -3.60882e+00 1.96554e-04 DD step 161254999 load imb.: force 22.2% Step Time Lambda 161255000 3225100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86406e+03 1.17835e+04 1.85153e+01 7.22428e+01 -8.90644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44776e+04 -1.49309e+04 -1.23735e+05 3.07891e+04 -9.29455e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 6.95928e+01 1.90978e-04 DD step 161259999 load imb.: force 19.8% Step Time Lambda 161260000 3225200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01123e+03 1.21427e+04 1.28640e+01 5.42323e+01 -8.96552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42367e+04 -1.50976e+04 -1.23768e+05 3.02520e+04 -9.35165e+04 Temperature Pressure (bar) Constr. rmsd 2.96291e+02 9.50777e+00 1.96134e-04 DD step 161264999 load imb.: force 23.1% Step Time Lambda 161265000 3225300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96973e+03 1.20845e+04 2.27449e+01 8.19512e+01 -8.92299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41028e+04 -1.50473e+04 -1.23221e+05 3.08291e+04 -9.23920e+04 Temperature Pressure (bar) Constr. rmsd 3.01943e+02 9.36777e+00 1.94478e-04 DD step 161269999 load imb.: force 22.8% Step Time Lambda 161270000 3225400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08394e+03 1.18502e+04 1.22229e+01 5.30737e+01 -8.94867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40396e+04 -1.49076e+04 -1.23434e+05 3.06552e+04 -9.27793e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 6.04739e+01 1.89404e-04 DD step 161274999 load imb.: force 21.6% Step Time Lambda 161275000 3225500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08508e+03 1.18006e+04 8.75076e+00 6.07162e+01 -8.96485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41420e+04 -1.49382e+04 -1.23774e+05 3.08777e+04 -9.28959e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 3.94707e+01 1.97981e-04 DD step 161279999 load imb.: force 22.0% Step Time Lambda 161280000 3225600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18382e+03 1.18967e+04 1.99980e+01 6.60527e+01 -8.93886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34257e+04 -1.49150e+04 -1.22563e+05 3.06375e+04 -9.19252e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 3.75873e+01 2.00014e-04 DD step 161284999 load imb.: force 21.7% Step Time Lambda 161285000 3225700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15484e+03 1.19589e+04 1.10502e+01 5.66371e+01 -8.91121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48662e+04 -1.52115e+04 -1.24008e+05 3.03325e+04 -9.36759e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 -2.25116e+01 1.93109e-04 DD step 161289999 load imb.: force 22.6% Step Time Lambda 161290000 3225800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05603e+03 1.21287e+04 1.33002e+01 6.35684e+01 -8.90404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.51046e+04 -1.23603e+05 3.07395e+04 -9.28638e+04 Temperature Pressure (bar) Constr. rmsd 3.01066e+02 4.38182e+01 1.91859e-04 DD step 161294999 load imb.: force 21.2% Step Time Lambda 161295000 3225900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99803e+03 1.19883e+04 2.84183e+01 6.43905e+01 -8.94307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39903e+04 -1.50445e+04 -1.23386e+05 3.05789e+04 -9.28075e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 7.03617e+01 1.95060e-04 DD step 161299999 load imb.: force 22.5% Step Time Lambda 161300000 3226000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11848e+03 1.19172e+04 2.13421e+01 6.39599e+01 -8.93023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42350e+04 -1.49756e+04 -1.23392e+05 3.07199e+04 -9.26720e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 -4.44276e+01 1.91585e-04 DD step 161304999 load imb.: force 22.8% Step Time Lambda 161305000 3226100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03849e+03 1.17406e+04 2.39046e+01 4.70843e+01 -8.93874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35794e+04 -1.49397e+04 -1.23056e+05 3.01288e+04 -9.29276e+04 Temperature Pressure (bar) Constr. rmsd 2.95085e+02 2.48814e+01 1.94053e-04 DD step 161309999 load imb.: force 21.9% Step Time Lambda 161310000 3226200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15887e+03 1.18403e+04 1.79823e+01 5.78811e+01 -8.91999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38099e+04 -1.51404e+04 -1.23075e+05 3.06265e+04 -9.24487e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 -1.58135e+01 1.95497e-04 DD step 161314999 load imb.: force 24.5% Step Time Lambda 161315000 3226300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27895e+03 1.18414e+04 2.00977e+01 6.21533e+01 -8.93069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36550e+04 -1.51187e+04 -1.22878e+05 3.11165e+04 -9.17615e+04 Temperature Pressure (bar) Constr. rmsd 3.04759e+02 3.27540e+01 2.03071e-04 DD step 161319999 load imb.: force 24.4% Step Time Lambda 161320000 3226400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07267e+03 1.20437e+04 1.75674e+01 5.82548e+01 -8.92451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39171e+04 -1.50218e+04 -1.22992e+05 3.05168e+04 -9.24749e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 -5.09762e+01 1.93998e-04 DD step 161324999 load imb.: force 23.6% Step Time Lambda 161325000 3226500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10227e+03 1.17418e+04 1.85689e+01 5.22520e+01 -8.96230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35175e+04 -1.49979e+04 -1.23223e+05 3.06323e+04 -9.25912e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 1.81176e+01 1.94050e-04 DD step 161329999 load imb.: force 22.6% Step Time Lambda 161330000 3226600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91140e+03 1.17121e+04 1.92580e+01 5.13049e+01 -8.89322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38075e+04 -1.51318e+04 -1.23177e+05 3.07828e+04 -9.23947e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -2.05918e+01 1.91987e-04 DD step 161334999 load imb.: force 20.7% Step Time Lambda 161335000 3226700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24359e+03 1.18767e+04 3.31363e+01 7.26850e+01 -8.95305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38049e+04 -1.49992e+04 -1.23109e+05 3.07605e+04 -9.23480e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 1.10127e+01 1.89358e-04 DD step 161339999 load imb.: force 24.8% Step Time Lambda 161340000 3226800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89840e+03 1.17250e+04 1.71905e+01 5.26880e+01 -8.92718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35981e+04 -1.47698e+04 -1.22946e+05 3.04109e+04 -9.25355e+04 Temperature Pressure (bar) Constr. rmsd 2.97848e+02 3.21322e+01 1.93039e-04 DD step 161344999 load imb.: force 25.4% Step Time Lambda 161345000 3226900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08089e+03 1.18306e+04 1.18886e+01 6.13590e+01 -8.88305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42489e+04 -1.50709e+04 -1.23165e+05 3.06602e+04 -9.25053e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -8.12170e+01 2.02589e-04 DD step 161349999 load imb.: force 19.3% Step Time Lambda 161350000 3227000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90155e+03 1.19487e+04 2.50589e+01 7.26455e+01 -8.88528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42476e+04 -1.50319e+04 -1.23184e+05 3.02446e+04 -9.29398e+04 Temperature Pressure (bar) Constr. rmsd 2.96218e+02 4.06079e+01 1.92995e-04 DD step 161354999 load imb.: force 21.5% Step Time Lambda 161355000 3227100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02416e+03 1.18385e+04 1.11426e+01 5.93353e+01 -8.86929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40325e+04 -1.49284e+04 -1.22721e+05 3.03132e+04 -9.24074e+04 Temperature Pressure (bar) Constr. rmsd 2.96891e+02 9.97173e+00 1.92765e-04 DD step 161359999 load imb.: force 23.4% Step Time Lambda 161360000 3227200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02472e+03 1.19022e+04 1.74447e+01 4.54350e+01 -8.87482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38441e+04 -1.50023e+04 -1.22605e+05 3.02866e+04 -9.23182e+04 Temperature Pressure (bar) Constr. rmsd 2.96630e+02 1.47746e+00 1.91151e-04 DD step 161364999 load imb.: force 21.3% Step Time Lambda 161365000 3227300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16979e+03 1.19251e+04 2.17199e+01 4.93048e+01 -8.90667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40028e+04 -1.51082e+04 -1.23012e+05 3.08099e+04 -9.22018e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 9.93077e+01 2.03048e-04 DD step 161369999 load imb.: force 21.0% Step Time Lambda 161370000 3227400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01678e+03 1.17979e+04 2.16645e+01 7.48415e+01 -8.93942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38504e+04 -1.49844e+04 -1.23318e+05 3.07678e+04 -9.25500e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 4.97803e+01 1.84019e-04 DD step 161374999 load imb.: force 25.2% Step Time Lambda 161375000 3227500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18065e+03 1.19254e+04 3.27036e+01 4.92394e+01 -8.96084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.50779e+04 -1.23426e+05 3.07822e+04 -9.26434e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 -7.87592e+01 1.92029e-04 DD step 161379999 load imb.: force 23.8% Step Time Lambda 161380000 3227600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98789e+03 1.17836e+04 3.54266e+01 5.52816e+01 -8.90575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33767e+04 -1.49040e+04 -1.22476e+05 3.06132e+04 -9.18628e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 8.59333e+00 1.84373e-04 DD step 161384999 load imb.: force 23.1% Step Time Lambda 161385000 3227700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97603e+03 1.20421e+04 1.30093e+01 5.10636e+01 -8.89279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39439e+04 -1.50574e+04 -1.22847e+05 3.05298e+04 -9.23172e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -3.55932e+00 1.97728e-04 DD step 161389999 load imb.: force 19.5% Step Time Lambda 161390000 3227800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94571e+03 1.17483e+04 2.51783e+01 4.92103e+01 -8.86118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35240e+04 -1.49375e+04 -1.22305e+05 3.06512e+04 -9.16537e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 8.88796e+01 2.06198e-04 DD step 161394999 load imb.: force 29.2% Step Time Lambda 161395000 3227900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81399e+03 1.18802e+04 8.74616e+00 6.30381e+01 -8.86562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36303e+04 -1.48407e+04 -1.22361e+05 3.06651e+04 -9.16961e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 4.81946e+01 1.90893e-04 DD step 161399999 load imb.: force 24.7% Step Time Lambda 161400000 3228000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01460e+03 1.20571e+04 1.86575e+01 8.17072e+01 -8.93109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41713e+04 -1.50750e+04 -1.23385e+05 3.16314e+04 -9.17537e+04 Temperature Pressure (bar) Constr. rmsd 3.09801e+02 9.90882e+01 2.03782e-04 DD step 161404999 load imb.: force 22.4% Step Time Lambda 161405000 3228100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86694e+03 1.19593e+04 2.17996e+01 6.84303e+01 -8.85449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38452e+04 -1.49098e+04 -1.22383e+05 3.02792e+04 -9.21042e+04 Temperature Pressure (bar) Constr. rmsd 2.96558e+02 -3.90487e+01 2.09320e-04 Writing checkpoint, step 161409735 at Tue Apr 7 10:06:06 2015 DD step 161409999 load imb.: force 21.9% Step Time Lambda 161410000 3228200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04879e+03 1.20041e+04 1.91018e+01 6.82452e+01 -8.95908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37291e+04 -1.49037e+04 -1.23083e+05 3.06375e+04 -9.24460e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 3.10515e+00 1.91211e-04 DD step 161414999 load imb.: force 21.2% Step Time Lambda 161415000 3228300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11701e+03 1.19230e+04 2.79770e+01 5.68927e+01 -8.91333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35961e+04 -1.51084e+04 -1.22713e+05 3.07511e+04 -9.19619e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -7.86783e+01 1.95734e-04 DD step 161419999 load imb.: force 23.0% Step Time Lambda 161420000 3228400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06861e+03 1.18578e+04 1.43574e+01 6.41229e+01 -8.97105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34755e+04 -1.49370e+04 -1.23118e+05 3.00953e+04 -9.30228e+04 Temperature Pressure (bar) Constr. rmsd 2.94757e+02 -4.07711e+01 1.79688e-04 DD step 161424999 load imb.: force 25.3% Step Time Lambda 161425000 3228500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04235e+03 1.17393e+04 1.44041e+01 4.00522e+01 -8.94195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32921e+04 -1.49639e+04 -1.22839e+05 3.06761e+04 -9.21634e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 2.43356e+01 1.93768e-04 DD step 161429999 load imb.: force 21.0% Step Time Lambda 161430000 3228600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06376e+03 1.20284e+04 2.03895e+01 5.12646e+01 -8.91452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41307e+04 -1.51123e+04 -1.23224e+05 3.06743e+04 -9.25501e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 7.76790e+01 1.88987e-04 DD step 161434999 load imb.: force 21.9% Step Time Lambda 161435000 3228700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15689e+03 1.19953e+04 1.99314e+01 6.75994e+01 -8.93528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46120e+04 -1.52178e+04 -1.23943e+05 3.04712e+04 -9.34717e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 5.52636e+01 2.01454e-04 DD step 161439999 load imb.: force 22.5% Step Time Lambda 161440000 3228800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22037e+03 1.19006e+04 1.24956e+01 5.52429e+01 -8.93056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43429e+04 -1.51140e+04 -1.23574e+05 3.04315e+04 -9.31423e+04 Temperature Pressure (bar) Constr. rmsd 2.98049e+02 3.07194e+01 1.96652e-04 DD step 161444999 load imb.: force 19.9% Step Time Lambda 161445000 3228900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10169e+03 1.21218e+04 2.06184e+01 5.56552e+01 -8.90388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.51232e+04 -1.23235e+05 3.09442e+04 -9.22907e+04 Temperature Pressure (bar) Constr. rmsd 3.03071e+02 1.07456e+01 2.02973e-04 DD step 161449999 load imb.: force 21.7% Step Time Lambda 161450000 3229000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14048e+03 1.18097e+04 2.05185e+01 5.76196e+01 -8.92803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37982e+04 -1.50311e+04 -1.23081e+05 3.04136e+04 -9.26677e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 -3.52153e+01 2.02824e-04 DD step 161454999 load imb.: force 20.1% Step Time Lambda 161455000 3229100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97696e+03 1.19561e+04 1.49690e+01 6.70985e+01 -8.88530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42099e+04 -1.51291e+04 -1.23177e+05 3.05688e+04 -9.26080e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 4.06017e+01 1.97735e-04 DD step 161459999 load imb.: force 20.6% Step Time Lambda 161460000 3229200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09874e+03 1.18853e+04 1.19734e+01 5.17983e+01 -8.99136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37772e+04 -1.49986e+04 -1.23642e+05 3.10870e+04 -9.25546e+04 Temperature Pressure (bar) Constr. rmsd 3.04469e+02 -5.85900e+01 1.93988e-04 DD step 161464999 load imb.: force 21.1% Step Time Lambda 161465000 3229300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23778e+03 1.18585e+04 1.37005e+01 7.22946e+01 -8.96053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46658e+04 -1.51239e+04 -1.24213e+05 3.04830e+04 -9.37297e+04 Temperature Pressure (bar) Constr. rmsd 2.98554e+02 -4.77645e+01 1.97655e-04 DD step 161469999 load imb.: force 20.8% Step Time Lambda 161470000 3229400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01182e+03 1.19908e+04 1.56072e+01 4.68031e+01 -8.90961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42905e+04 -1.51804e+04 -1.23502e+05 3.09831e+04 -9.25189e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 -2.38027e+01 1.93447e-04 DD step 161474999 load imb.: force 23.4% Step Time Lambda 161475000 3229500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06784e+03 1.17519e+04 2.53557e+01 4.08028e+01 -8.91566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37403e+04 -1.49304e+04 -1.22941e+05 3.07940e+04 -9.21474e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 -1.99277e+01 1.98754e-04 DD step 161479999 load imb.: force 23.6% Step Time Lambda 161480000 3229600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95487e+03 1.20898e+04 1.29993e+01 5.58836e+01 -8.93625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44987e+04 -1.50874e+04 -1.23835e+05 3.01862e+04 -9.36489e+04 Temperature Pressure (bar) Constr. rmsd 2.95647e+02 4.59992e+00 1.93157e-04 DD step 161484999 load imb.: force 22.3% Step Time Lambda 161485000 3229700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17916e+03 1.20353e+04 1.63198e+01 5.20752e+01 -8.91087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38557e+04 -1.51220e+04 -1.22804e+05 3.06846e+04 -9.21190e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 -3.88681e+01 1.91145e-04 DD step 161489999 load imb.: force 22.2% Step Time Lambda 161490000 3229800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99538e+03 1.19068e+04 1.84264e+01 9.07237e+01 -8.90829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40399e+04 -1.50457e+04 -1.23157e+05 3.13472e+04 -9.18099e+04 Temperature Pressure (bar) Constr. rmsd 3.07018e+02 -2.99284e+01 1.91999e-04 DD step 161494999 load imb.: force 20.8% Step Time Lambda 161495000 3229900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01939e+03 1.19400e+04 1.78516e+01 5.02998e+01 -8.90494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34578e+04 -1.49614e+04 -1.22441e+05 3.04712e+04 -9.19698e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 2.49957e+01 1.98235e-04 DD step 161499999 load imb.: force 20.9% Step Time Lambda 161500000 3230000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10119e+03 1.19769e+04 1.10924e+01 5.63739e+01 -8.94614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43972e+04 -1.50478e+04 -1.23761e+05 3.09927e+04 -9.27682e+04 Temperature Pressure (bar) Constr. rmsd 3.03546e+02 -3.72770e+01 2.01722e-04 DD step 161504999 load imb.: force 21.8% Step Time Lambda 161505000 3230100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00950e+03 1.20270e+04 1.68945e+01 5.07575e+01 -8.95599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41082e+04 -1.50646e+04 -1.23629e+05 3.04362e+04 -9.31923e+04 Temperature Pressure (bar) Constr. rmsd 2.98095e+02 -1.01592e+01 2.19857e-04 DD step 161509999 load imb.: force 24.1% Step Time Lambda 161510000 3230200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16511e+03 1.17227e+04 9.15691e+00 6.47396e+01 -8.90770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35507e+04 -1.49708e+04 -1.22637e+05 3.06891e+04 -9.19476e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -2.11063e+01 2.07877e-04 DD step 161514999 load imb.: force 21.3% Step Time Lambda 161515000 3230300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00855e+03 1.18291e+04 1.59248e+01 4.15629e+01 -8.92705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40591e+04 -1.49715e+04 -1.23406e+05 2.99161e+04 -9.34898e+04 Temperature Pressure (bar) Constr. rmsd 2.93001e+02 1.39247e+01 1.82156e-04 DD step 161519999 load imb.: force 20.0% Step Time Lambda 161520000 3230400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10618e+03 1.19878e+04 1.43450e+01 4.69726e+01 -8.95869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42326e+04 -1.52536e+04 -1.23918e+05 3.01334e+04 -9.37844e+04 Temperature Pressure (bar) Constr. rmsd 2.95130e+02 -2.03742e+01 1.87091e-04 DD step 161524999 load imb.: force 23.7% Step Time Lambda 161525000 3230500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05279e+03 1.16927e+04 1.27691e+01 7.37023e+01 -8.95642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37592e+04 -1.47756e+04 -1.23267e+05 3.08381e+04 -9.24289e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -1.85279e+01 1.98266e-04 DD step 161529999 load imb.: force 23.9% Step Time Lambda 161530000 3230600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09645e+03 1.20121e+04 4.16841e+01 6.90667e+01 -8.94359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40763e+04 -1.50320e+04 -1.23325e+05 3.06531e+04 -9.26719e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 -1.28496e+01 1.94137e-04 DD step 161534999 load imb.: force 20.3% Step Time Lambda 161535000 3230700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20069e+03 1.19334e+04 1.82955e+01 4.22141e+01 -8.89410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38021e+04 -1.50126e+04 -1.22561e+05 3.07396e+04 -9.18214e+04 Temperature Pressure (bar) Constr. rmsd 3.01067e+02 5.90019e+01 1.93973e-04 DD step 161539999 load imb.: force 23.0% Step Time Lambda 161540000 3230800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07332e+03 1.20184e+04 3.06371e+01 6.02826e+01 -8.94145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39570e+04 -1.50945e+04 -1.23283e+05 3.07331e+04 -9.25503e+04 Temperature Pressure (bar) Constr. rmsd 3.01004e+02 1.98746e+01 1.99983e-04 DD step 161544999 load imb.: force 23.8% Step Time Lambda 161545000 3230900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01673e+03 1.20339e+04 1.59204e+01 5.92490e+01 -8.91852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41300e+04 -1.51311e+04 -1.23320e+05 3.09874e+04 -9.23331e+04 Temperature Pressure (bar) Constr. rmsd 3.03494e+02 5.19456e+01 2.00870e-04 DD step 161549999 load imb.: force 22.5% Step Time Lambda 161550000 3231000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21859e+03 1.22109e+04 1.64008e+01 6.76825e+01 -8.91577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41589e+04 -1.51879e+04 -1.22991e+05 3.06407e+04 -9.23501e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 1.49931e+01 1.94473e-04 DD step 161554999 load imb.: force 21.0% Step Time Lambda 161555000 3231100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12599e+03 1.19354e+04 2.00106e+01 8.31232e+01 -8.95268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38002e+04 -1.49518e+04 -1.23114e+05 3.06777e+04 -9.24367e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 -6.59671e+01 1.85969e-04 DD step 161559999 load imb.: force 24.4% Step Time Lambda 161560000 3231200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98080e+03 1.20275e+04 1.33150e+01 6.75625e+01 -8.96275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38972e+04 -1.50114e+04 -1.23447e+05 3.05807e+04 -9.28662e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 -4.50158e+01 1.90058e-04 DD step 161564999 load imb.: force 20.4% Step Time Lambda 161565000 3231300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04944e+03 1.18901e+04 2.60149e+01 4.91312e+01 -8.94966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35937e+04 -1.51136e+04 -1.23189e+05 3.06705e+04 -9.25187e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 4.57250e+01 2.01849e-04 DD step 161569999 load imb.: force 23.0% Step Time Lambda 161570000 3231400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90686e+03 1.19800e+04 2.73650e+01 5.33988e+01 -8.91622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37393e+04 -1.49646e+04 -1.22899e+05 3.08343e+04 -9.20643e+04 Temperature Pressure (bar) Constr. rmsd 3.01994e+02 -3.69992e+01 2.00006e-04 DD step 161574999 load imb.: force 20.2% Step Time Lambda 161575000 3231500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07417e+03 1.20310e+04 3.92222e+01 5.11991e+01 -8.95064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48034e+04 -1.51000e+04 -1.24214e+05 3.09063e+04 -9.33079e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 2.17458e+01 1.96786e-04 DD step 161579999 load imb.: force 20.3% Step Time Lambda 161580000 3231600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05887e+03 1.19357e+04 1.21043e+01 5.95110e+01 -8.97011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36044e+04 -1.48859e+04 -1.23125e+05 3.05781e+04 -9.25470e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 7.33429e+01 2.09054e-04 DD step 161584999 load imb.: force 22.0% Step Time Lambda 161585000 3231700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22596e+03 1.19283e+04 1.42924e+01 5.27253e+01 -8.96843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41927e+04 -1.52222e+04 -1.23878e+05 3.05024e+04 -9.33756e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -2.88475e+01 1.95388e-04 DD step 161589999 load imb.: force 21.5% Step Time Lambda 161590000 3231800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19728e+03 1.20495e+04 2.10448e+01 5.35686e+01 -8.93425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37607e+04 -1.51128e+04 -1.22895e+05 3.06877e+04 -9.22069e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 -6.73186e+01 1.93030e-04 DD step 161594999 load imb.: force 23.9% Step Time Lambda 161595000 3231900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01967e+03 1.18362e+04 2.36696e+01 3.57670e+01 -8.95031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.50451e+04 -1.23741e+05 3.02255e+04 -9.35157e+04 Temperature Pressure (bar) Constr. rmsd 2.96031e+02 2.24363e+01 1.98324e-04 DD step 161599999 load imb.: force 21.4% Step Time Lambda 161600000 3232000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17845e+03 1.18099e+04 2.41860e+01 4.90704e+01 -8.93240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42334e+04 -1.50293e+04 -1.23525e+05 3.09596e+04 -9.25655e+04 Temperature Pressure (bar) Constr. rmsd 3.03222e+02 5.93645e+00 1.97694e-04 DD step 161604999 load imb.: force 22.0% Step Time Lambda 161605000 3232100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08030e+03 1.20424e+04 1.41753e+01 5.30581e+01 -8.91113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39077e+04 -1.51050e+04 -1.22934e+05 3.05509e+04 -9.23832e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 4.72410e+01 1.87967e-04 DD step 161609999 load imb.: force 21.2% Step Time Lambda 161610000 3232200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09448e+03 1.20830e+04 1.95746e+01 6.04314e+01 -8.89736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39543e+04 -1.52518e+04 -1.22922e+05 3.03448e+04 -9.25775e+04 Temperature Pressure (bar) Constr. rmsd 2.97200e+02 2.90118e+01 2.01563e-04 DD step 161614999 load imb.: force 22.0% Step Time Lambda 161615000 3232300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95826e+03 1.19650e+04 1.45046e+01 5.69805e+01 -8.90633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39270e+04 -1.50335e+04 -1.23029e+05 3.05940e+04 -9.24351e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 8.31839e+00 1.94539e-04 DD step 161619999 load imb.: force 23.2% Step Time Lambda 161620000 3232400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98881e+03 1.17788e+04 1.96266e+01 6.51769e+01 -8.94881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37806e+04 -1.49683e+04 -1.23385e+05 3.08268e+04 -9.25578e+04 Temperature Pressure (bar) Constr. rmsd 3.01921e+02 -1.02743e+02 1.98491e-04 DD step 161624999 load imb.: force 21.1% Step Time Lambda 161625000 3232500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90208e+03 1.18996e+04 1.50787e+01 5.87418e+01 -8.90706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42187e+04 -1.49573e+04 -1.23371e+05 3.07684e+04 -9.26027e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 -5.51436e+01 1.99467e-04 DD step 161629999 load imb.: force 21.6% Step Time Lambda 161630000 3232600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00599e+03 1.18499e+04 1.34878e+01 5.25968e+01 -8.92760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37505e+04 -1.50161e+04 -1.23121e+05 3.08755e+04 -9.22451e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 -3.73623e+01 1.96947e-04 DD step 161634999 load imb.: force 23.0% Step Time Lambda 161635000 3232700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06810e+03 1.20238e+04 1.23044e+01 6.44083e+01 -8.91571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39979e+04 -1.51387e+04 -1.23125e+05 3.04455e+04 -9.26795e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -1.30144e+02 2.00821e-04 DD step 161639999 load imb.: force 20.4% Step Time Lambda 161640000 3232800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09355e+03 1.19367e+04 1.89882e+01 6.36384e+01 -8.87600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37965e+04 -1.50320e+04 -1.22476e+05 3.02651e+04 -9.22106e+04 Temperature Pressure (bar) Constr. rmsd 2.96419e+02 -3.33238e+01 1.91698e-04 DD step 161644999 load imb.: force 25.8% Step Time Lambda 161645000 3232900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95103e+03 1.20507e+04 2.06166e+01 9.18972e+01 -8.88605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.50678e+04 -1.23249e+05 3.06739e+04 -9.25751e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 3.95376e+01 1.88403e-04 DD step 161649999 load imb.: force 19.1% Step Time Lambda 161650000 3233000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14625e+03 1.19666e+04 1.99290e+01 6.86842e+01 -8.96378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40128e+04 -1.51196e+04 -1.23569e+05 3.06428e+04 -9.29259e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 -9.62041e+01 1.89711e-04 DD step 161654999 load imb.: force 21.8% Step Time Lambda 161655000 3233100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11769e+03 1.20330e+04 1.68863e+01 9.65661e+01 -8.92470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40162e+04 -1.51125e+04 -1.23111e+05 3.05986e+04 -9.25128e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 5.07548e+01 2.10430e-04 DD step 161659999 load imb.: force 22.8% Step Time Lambda 161660000 3233200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98058e+03 1.17139e+04 1.39398e+01 6.08374e+01 -8.94786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37145e+04 -1.48988e+04 -1.23323e+05 3.05610e+04 -9.27616e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 9.14133e+00 1.91992e-04 DD step 161664999 load imb.: force 24.8% Step Time Lambda 161665000 3233300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95816e+03 1.21687e+04 1.73587e+01 4.08585e+01 -8.94939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38600e+04 -1.51751e+04 -1.23344e+05 3.05292e+04 -9.28148e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 -7.16430e+01 1.93527e-04 DD step 161669999 load imb.: force 23.3% Step Time Lambda 161670000 3233400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97944e+03 1.22106e+04 2.07648e+01 5.75918e+01 -8.92609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42346e+04 -1.51311e+04 -1.23358e+05 3.03304e+04 -9.30278e+04 Temperature Pressure (bar) Constr. rmsd 2.97060e+02 1.84190e+00 1.94486e-04 DD step 161674999 load imb.: force 19.2% Step Time Lambda 161675000 3233500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16033e+03 1.20198e+04 1.78819e+01 4.99249e+01 -8.99334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38604e+04 -1.50731e+04 -1.23619e+05 3.04820e+04 -9.31371e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 -3.63595e+01 1.97455e-04 DD step 161679999 load imb.: force 20.7% Step Time Lambda 161680000 3233600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14170e+03 1.19177e+04 2.68537e+01 6.05818e+01 -8.91556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42032e+04 -1.49876e+04 -1.23200e+05 3.04184e+04 -9.27811e+04 Temperature Pressure (bar) Constr. rmsd 2.97922e+02 5.45238e+01 1.80005e-04 DD step 161684999 load imb.: force 22.5% Step Time Lambda 161685000 3233700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02393e+03 1.18532e+04 2.04092e+01 5.32988e+01 -8.89188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36131e+04 -1.49303e+04 -1.22511e+05 3.03872e+04 -9.21242e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 3.84733e+00 1.95207e-04 DD step 161689999 load imb.: force 21.7% Step Time Lambda 161690000 3233800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08045e+03 1.19679e+04 2.23117e+01 4.93638e+01 -8.92298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42109e+04 -1.51020e+04 -1.23423e+05 3.07638e+04 -9.26588e+04 Temperature Pressure (bar) Constr. rmsd 3.01304e+02 -8.77420e+01 1.92029e-04 DD step 161694999 load imb.: force 22.8% Step Time Lambda 161695000 3233900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21486e+03 1.20166e+04 2.01266e+01 5.21525e+01 -8.89943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45410e+04 -1.50658e+04 -1.23297e+05 3.02082e+04 -9.30892e+04 Temperature Pressure (bar) Constr. rmsd 2.95863e+02 5.96438e+01 1.91168e-04 DD step 161699999 load imb.: force 19.4% Step Time Lambda 161700000 3234000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92499e+03 1.19666e+04 3.69895e+01 7.06023e+01 -8.94133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40490e+04 -1.48939e+04 -1.23357e+05 3.12402e+04 -9.21169e+04 Temperature Pressure (bar) Constr. rmsd 3.05970e+02 2.14736e+01 1.96955e-04 DD step 161704999 load imb.: force 21.1% Step Time Lambda 161705000 3234100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06999e+03 1.17559e+04 2.67670e+01 5.14539e+01 -8.92857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38967e+04 -1.50685e+04 -1.23347e+05 3.03985e+04 -9.29482e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 -7.06617e+01 2.05524e-04 DD step 161709999 load imb.: force 20.6% Step Time Lambda 161710000 3234200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96681e+03 1.18943e+04 1.47010e+01 3.41372e+01 -8.97272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33304e+04 -1.50129e+04 -1.23161e+05 3.15597e+04 -9.16009e+04 Temperature Pressure (bar) Constr. rmsd 3.09099e+02 -4.59712e+01 2.06595e-04 DD step 161714999 load imb.: force 19.6% Step Time Lambda 161715000 3234300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10112e+03 1.17241e+04 1.60386e+01 6.52043e+01 -8.95848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33576e+04 -1.49085e+04 -1.22944e+05 3.04713e+04 -9.24731e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 -4.43979e+01 1.97522e-04 DD step 161719999 load imb.: force 24.2% Step Time Lambda 161720000 3234400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92004e+03 1.18432e+04 1.59112e+01 5.97801e+01 -8.84766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39544e+04 -1.50391e+04 -1.22631e+05 3.04073e+04 -9.22238e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 -7.85808e+01 1.96468e-04 DD step 161724999 load imb.: force 24.6% Step Time Lambda 161725000 3234500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96824e+03 1.18979e+04 1.88040e+01 3.76102e+01 -8.88621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38513e+04 -1.50454e+04 -1.22836e+05 3.01772e+04 -9.26590e+04 Temperature Pressure (bar) Constr. rmsd 2.95559e+02 1.98012e+01 1.84564e-04 DD step 161729999 load imb.: force 22.6% Step Time Lambda 161730000 3234600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95129e+03 1.19711e+04 1.03409e+01 6.71993e+01 -8.89156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.50364e+04 -1.23187e+05 3.03750e+04 -9.28122e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 -4.35336e+01 1.89281e-04 DD step 161734999 load imb.: force 21.7% Step Time Lambda 161735000 3234700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06862e+03 1.19575e+04 3.57717e+01 5.28980e+01 -8.92093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39749e+04 -1.51179e+04 -1.23187e+05 3.03227e+04 -9.28646e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 3.84989e+01 1.94296e-04 DD step 161739999 load imb.: force 24.4% Step Time Lambda 161740000 3234800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18436e+03 1.19373e+04 8.95722e+00 7.61749e+01 -8.94350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36723e+04 -1.49893e+04 -1.22890e+05 3.06096e+04 -9.22802e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -1.81079e+01 2.03096e-04 DD step 161744999 load imb.: force 26.7% Step Time Lambda 161745000 3234900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10923e+03 1.18674e+04 1.73177e+01 5.57691e+01 -8.96558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40515e+04 -1.51029e+04 -1.23760e+05 3.07711e+04 -9.29893e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 -3.78367e+01 2.08737e-04 DD step 161749999 load imb.: force 21.8% Step Time Lambda 161750000 3235000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19179e+03 1.19133e+04 2.48556e+01 4.42664e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44879e+04 -1.51962e+04 -1.23625e+05 3.04641e+04 -9.31606e+04 Temperature Pressure (bar) Constr. rmsd 2.98368e+02 6.44168e+01 1.96257e-04 DD step 161754999 load imb.: force 23.7% Step Time Lambda 161755000 3235100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17705e+03 1.18865e+04 1.80932e+01 5.49978e+01 -8.96521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.50607e+04 -1.23545e+05 3.05741e+04 -9.29705e+04 Temperature Pressure (bar) Constr. rmsd 2.99446e+02 1.47489e+01 2.00744e-04 DD step 161759999 load imb.: force 23.2% Step Time Lambda 161760000 3235200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09526e+03 1.17335e+04 7.40807e+00 6.92129e+01 -8.88863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33849e+04 -1.49078e+04 -1.22274e+05 3.09532e+04 -9.13205e+04 Temperature Pressure (bar) Constr. rmsd 3.03158e+02 9.75076e+00 2.01974e-04 DD step 161764999 load imb.: force 22.4% Step Time Lambda 161765000 3235300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95141e+03 1.19473e+04 1.89895e+01 4.89223e+01 -8.94110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38358e+04 -1.50648e+04 -1.23345e+05 3.09976e+04 -9.23473e+04 Temperature Pressure (bar) Constr. rmsd 3.03594e+02 -6.18135e+01 1.94863e-04 DD step 161769999 load imb.: force 21.1% Step Time Lambda 161770000 3235400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94796e+03 1.18916e+04 1.65118e+01 5.05340e+01 -8.89167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40932e+04 -1.50572e+04 -1.23160e+05 2.99517e+04 -9.32088e+04 Temperature Pressure (bar) Constr. rmsd 2.93350e+02 -1.18268e+01 1.86309e-04 DD step 161774999 load imb.: force 20.5% Step Time Lambda 161775000 3235500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97343e+03 1.19120e+04 2.29445e+01 6.45040e+01 -8.96331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40818e+04 -1.50938e+04 -1.23836e+05 3.08408e+04 -9.29950e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 3.31944e+01 2.02605e-04 DD step 161779999 load imb.: force 22.0% Step Time Lambda 161780000 3235600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98850e+03 1.16973e+04 2.70688e+01 6.51406e+01 -8.91207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36125e+04 -1.48905e+04 -1.22846e+05 3.06303e+04 -9.22154e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 1.60558e+01 2.01495e-04 DD step 161784999 load imb.: force 21.7% Step Time Lambda 161785000 3235700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06696e+03 1.18151e+04 2.52462e+01 7.07510e+01 -8.93975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33711e+04 -1.50575e+04 -1.22848e+05 3.08999e+04 -9.19482e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 2.74494e+00 2.01034e-04 DD step 161789999 load imb.: force 23.2% Step Time Lambda 161790000 3235800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05284e+03 1.17502e+04 2.77355e+01 4.80170e+01 -8.94379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40201e+04 -1.48625e+04 -1.23442e+05 3.07799e+04 -9.26617e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 7.21582e+01 2.03509e-04 DD step 161794999 load imb.: force 28.5% Step Time Lambda 161795000 3235900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06783e+03 1.19167e+04 1.46202e+01 7.22338e+01 -8.91290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43396e+04 -1.49223e+04 -1.23319e+05 3.01532e+04 -9.31662e+04 Temperature Pressure (bar) Constr. rmsd 2.95324e+02 1.93575e+01 1.93264e-04 DD step 161799999 load imb.: force 23.6% Step Time Lambda 161800000 3236000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03526e+03 1.17340e+04 2.58755e+01 6.07429e+01 -8.97237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38585e+04 -1.49357e+04 -1.23662e+05 3.12074e+04 -9.24547e+04 Temperature Pressure (bar) Constr. rmsd 3.05649e+02 1.85338e+01 1.98898e-04 DD step 161804999 load imb.: force 22.5% Step Time Lambda 161805000 3236100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04587e+03 1.19677e+04 2.53800e+01 7.19009e+01 -8.94777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41512e+04 -1.51097e+04 -1.23628e+05 3.08775e+04 -9.27504e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 2.54374e+01 2.09222e-04 DD step 161809999 load imb.: force 20.1% Step Time Lambda 161810000 3236200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99563e+03 1.19020e+04 2.09729e+01 7.07615e+01 -8.96692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42610e+04 -1.50338e+04 -1.23975e+05 3.04254e+04 -9.35492e+04 Temperature Pressure (bar) Constr. rmsd 2.97990e+02 4.92892e+01 1.97383e-04 DD step 161814999 load imb.: force 21.9% Step Time Lambda 161815000 3236300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91769e+03 1.18158e+04 2.07194e+01 6.25033e+01 -8.93433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40603e+04 -1.49511e+04 -1.23538e+05 3.05894e+04 -9.29486e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 -7.32960e+01 1.89358e-04 DD step 161819999 load imb.: force 21.9% Step Time Lambda 161820000 3236400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21318e+03 1.19679e+04 2.19897e+01 5.96359e+01 -8.91215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39453e+04 -1.51694e+04 -1.22973e+05 3.06571e+04 -9.23164e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 -6.05912e+01 1.93877e-04 DD step 161824999 load imb.: force 20.7% Step Time Lambda 161825000 3236500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92062e+03 1.18787e+04 2.26541e+01 6.25209e+01 -8.92000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36413e+04 -1.48002e+04 -1.22757e+05 3.04047e+04 -9.23524e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 -2.18591e+01 1.95668e-04 DD step 161829999 load imb.: force 20.8% Step Time Lambda 161830000 3236600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18489e+03 1.18758e+04 1.66370e+01 6.17378e+01 -8.96281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47222e+04 -1.50472e+04 -1.24258e+05 3.05826e+04 -9.36758e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 -5.63981e+01 1.93815e-04 DD step 161834999 load imb.: force 21.1% Step Time Lambda 161835000 3236700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16916e+03 1.18234e+04 1.78140e+01 5.04404e+01 -8.97426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40932e+04 -1.49606e+04 -1.23736e+05 3.05716e+04 -9.31640e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 2.70794e+01 2.03002e-04 DD step 161839999 load imb.: force 22.7% Step Time Lambda 161840000 3236800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21197e+03 1.18174e+04 1.53223e+01 8.76000e+01 -8.96130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40509e+04 -1.50870e+04 -1.23618e+05 3.06089e+04 -9.30095e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 4.53957e+00 1.92948e-04 DD step 161844999 load imb.: force 21.8% Step Time Lambda 161845000 3236900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17200e+03 1.21092e+04 1.53092e+01 5.57491e+01 -8.92973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46932e+04 -1.51247e+04 -1.23763e+05 3.07111e+04 -9.30518e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 -1.20653e+01 1.95578e-04 DD step 161849999 load imb.: force 23.1% Step Time Lambda 161850000 3237000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06509e+03 1.19916e+04 2.27524e+01 5.54571e+01 -8.94933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43744e+04 -1.51166e+04 -1.23849e+05 3.05483e+04 -9.33010e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 5.71870e+01 2.01881e-04 DD step 161854999 load imb.: force 24.3% Step Time Lambda 161855000 3237100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98437e+03 1.18455e+04 2.02993e+01 5.52432e+01 -8.90186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42659e+04 -1.49528e+04 -1.23332e+05 3.09632e+04 -9.23686e+04 Temperature Pressure (bar) Constr. rmsd 3.03257e+02 9.32511e+01 2.12940e-04 DD step 161859999 load imb.: force 22.8% Step Time Lambda 161860000 3237200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05673e+03 1.19990e+04 3.54484e+01 4.05955e+01 -8.91457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44358e+04 -1.51300e+04 -1.23580e+05 3.14671e+04 -9.21126e+04 Temperature Pressure (bar) Constr. rmsd 3.08192e+02 -6.45979e+00 2.05682e-04 DD step 161864999 load imb.: force 20.3% Step Time Lambda 161865000 3237300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07085e+03 1.20256e+04 2.22916e+01 6.92735e+01 -8.95543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40380e+04 -1.49952e+04 -1.23400e+05 3.04089e+04 -9.29906e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 4.57677e+01 2.01092e-04 Writing checkpoint, step 161866385 at Tue Apr 7 10:21:06 2015 DD step 161869999 load imb.: force 23.4% Step Time Lambda 161870000 3237400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98641e+03 1.19083e+04 1.56011e+01 3.66141e+01 -8.93201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45260e+04 -1.50203e+04 -1.23920e+05 3.08491e+04 -9.30704e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 -1.44251e+01 1.96584e-04 DD step 161874999 load imb.: force 19.9% Step Time Lambda 161875000 3237500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94046e+03 1.18090e+04 1.86424e+01 5.99690e+01 -8.90350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37005e+04 -1.48954e+04 -1.22803e+05 3.10082e+04 -9.17945e+04 Temperature Pressure (bar) Constr. rmsd 3.03698e+02 -9.02941e+01 1.97828e-04 DD step 161879999 load imb.: force 24.1% Step Time Lambda 161880000 3237600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08756e+03 1.18075e+04 2.45066e+01 5.17821e+01 -8.92708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37440e+04 -1.50367e+04 -1.23080e+05 3.06713e+04 -9.24089e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 3.53016e+01 1.97530e-04 DD step 161884999 load imb.: force 23.9% Step Time Lambda 161885000 3237700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99231e+03 1.20301e+04 1.08214e+01 6.52730e+01 -8.96615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40593e+04 -1.51609e+04 -1.23783e+05 3.07599e+04 -9.30234e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 7.65946e+00 1.99511e-04 DD step 161889999 load imb.: force 27.7% Step Time Lambda 161890000 3237800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02308e+03 1.19716e+04 1.68666e+01 4.90172e+01 -8.93656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38752e+04 -1.50476e+04 -1.23228e+05 3.05785e+04 -9.26493e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -2.89645e+01 1.93549e-04 DD step 161894999 load imb.: force 22.0% Step Time Lambda 161895000 3237900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03678e+03 1.20529e+04 2.08056e+01 4.63751e+01 -8.99450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42820e+04 -1.50827e+04 -1.24153e+05 3.04907e+04 -9.36621e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -3.77762e+01 1.96147e-04 DD step 161899999 load imb.: force 21.5% Step Time Lambda 161900000 3238000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20212e+03 1.20789e+04 3.05091e+01 7.65825e+01 -8.92921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42241e+04 -1.50295e+04 -1.23158e+05 3.14606e+04 -9.16970e+04 Temperature Pressure (bar) Constr. rmsd 3.08128e+02 8.80612e+00 2.08687e-04 DD step 161904999 load imb.: force 20.3% Step Time Lambda 161905000 3238100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89943e+03 1.20030e+04 2.17057e+01 5.55014e+01 -8.88863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46637e+04 -1.49651e+04 -1.23535e+05 3.07407e+04 -9.27947e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 1.11033e+00 2.17961e-04 DD step 161909999 load imb.: force 19.6% Step Time Lambda 161910000 3238200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17701e+03 1.19783e+04 1.15059e+01 4.94536e+01 -8.90145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39000e+04 -1.51744e+04 -1.22873e+05 3.03479e+04 -9.25248e+04 Temperature Pressure (bar) Constr. rmsd 2.97231e+02 -4.74145e+01 2.00597e-04 DD step 161914999 load imb.: force 23.7% Step Time Lambda 161915000 3238300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06510e+03 1.19813e+04 3.48717e+01 6.86728e+01 -8.91375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44400e+04 -1.50661e+04 -1.23494e+05 3.10854e+04 -9.24083e+04 Temperature Pressure (bar) Constr. rmsd 3.04454e+02 5.33077e+01 1.94016e-04 DD step 161919999 load imb.: force 23.3% Step Time Lambda 161920000 3238400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03518e+03 1.19260e+04 1.82459e+01 5.77112e+01 -8.91306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39160e+04 -1.50490e+04 -1.23058e+05 3.06094e+04 -9.24490e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 -9.64980e+01 1.89256e-04 DD step 161924999 load imb.: force 23.7% Step Time Lambda 161925000 3238500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00870e+03 1.18643e+04 1.06241e+01 6.18056e+01 -8.88944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33578e+04 -1.49005e+04 -1.22207e+05 3.06583e+04 -9.15490e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 7.20678e+01 1.92787e-04 DD step 161929999 load imb.: force 21.1% Step Time Lambda 161930000 3238600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85098e+03 1.19103e+04 2.22553e+01 6.03387e+01 -8.91802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41606e+04 -1.50895e+04 -1.23586e+05 3.07253e+04 -9.28610e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -1.40286e+01 2.11837e-04 DD step 161934999 load imb.: force 24.1% Step Time Lambda 161935000 3238700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25485e+03 1.17407e+04 1.51304e+01 5.69063e+01 -8.89210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39711e+04 -1.51203e+04 -1.22945e+05 3.05481e+04 -9.23968e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -3.73205e+00 1.80557e-04 DD step 161939999 load imb.: force 20.6% Step Time Lambda 161940000 3238800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11248e+03 1.16978e+04 2.48730e+01 4.17262e+01 -8.90010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43272e+04 -1.49433e+04 -1.23395e+05 3.06515e+04 -9.27432e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 -3.51199e+01 2.06242e-04 DD step 161944999 load imb.: force 22.8% Step Time Lambda 161945000 3238900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28074e+03 1.18600e+04 8.07314e+00 5.08412e+01 -8.95398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44241e+04 -1.50119e+04 -1.23776e+05 3.10094e+04 -9.27667e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 1.13631e+01 1.98661e-04 DD step 161949999 load imb.: force 22.1% Step Time Lambda 161950000 3239000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26699e+03 1.18638e+04 1.40399e+01 5.99431e+01 -8.89373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44798e+04 -1.49648e+04 -1.23177e+05 3.03065e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.96826e+02 3.97857e+01 1.92315e-04 DD step 161954999 load imb.: force 23.0% Step Time Lambda 161955000 3239100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09854e+03 1.15376e+04 1.97310e+01 5.08337e+01 -8.92152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33456e+04 -1.49114e+04 -1.22766e+05 3.04730e+04 -9.22927e+04 Temperature Pressure (bar) Constr. rmsd 2.98456e+02 -8.78761e+01 2.00741e-04 DD step 161959999 load imb.: force 24.4% Step Time Lambda 161960000 3239200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94065e+03 1.18469e+04 2.57726e+01 4.99637e+01 -8.87659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37139e+04 -1.48188e+04 -1.22435e+05 3.10126e+04 -9.14226e+04 Temperature Pressure (bar) Constr. rmsd 3.03741e+02 1.50476e+02 1.93159e-04 DD step 161964999 load imb.: force 21.0% Step Time Lambda 161965000 3239300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02008e+03 1.18140e+04 1.24980e+01 6.85383e+01 -8.93869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40518e+04 -1.49196e+04 -1.23443e+05 3.05135e+04 -9.29297e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 -6.53445e+01 1.94737e-04 DD step 161969999 load imb.: force 22.5% Step Time Lambda 161970000 3239400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14885e+03 1.19636e+04 1.29266e+01 5.53770e+01 -8.96962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42902e+04 -1.50376e+04 -1.23843e+05 3.09032e+04 -9.29401e+04 Temperature Pressure (bar) Constr. rmsd 3.02669e+02 7.37483e+01 2.00855e-04 DD step 161974999 load imb.: force 18.0% Step Time Lambda 161975000 3239500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12707e+03 1.21753e+04 1.73456e+01 3.92801e+01 -8.91197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42201e+04 -1.51169e+04 -1.23098e+05 3.08026e+04 -9.22952e+04 Temperature Pressure (bar) Constr. rmsd 3.01684e+02 4.07582e+01 2.08247e-04 DD step 161979999 load imb.: force 19.8% Step Time Lambda 161980000 3239600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90574e+03 1.19398e+04 3.16531e+01 5.55220e+01 -8.84663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38691e+04 -1.49663e+04 -1.22369e+05 3.11609e+04 -9.12081e+04 Temperature Pressure (bar) Constr. rmsd 3.05193e+02 -2.96918e+01 2.03187e-04 DD step 161984999 load imb.: force 23.6% Step Time Lambda 161985000 3239700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30567e+03 1.21736e+04 2.82198e+01 4.60468e+01 -8.97055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37414e+04 -1.51342e+04 -1.23028e+05 3.07828e+04 -9.22448e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -9.37612e+01 2.00741e-04 DD step 161989999 load imb.: force 25.8% Step Time Lambda 161990000 3239800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99679e+03 1.19014e+04 2.17146e+01 6.42159e+01 -8.96160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38899e+04 -1.49494e+04 -1.23471e+05 3.09712e+04 -9.25000e+04 Temperature Pressure (bar) Constr. rmsd 3.03335e+02 2.66643e+01 2.07362e-04 DD step 161994999 load imb.: force 22.1% Step Time Lambda 161995000 3239900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84046e+03 1.18558e+04 2.43371e+01 6.43660e+01 -8.90757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42316e+04 -1.49144e+04 -1.23437e+05 3.09719e+04 -9.24650e+04 Temperature Pressure (bar) Constr. rmsd 3.03342e+02 2.54971e+01 1.90689e-04 DD step 161999999 load imb.: force 21.1% Step Time Lambda 162000000 3240000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02658e+03 1.18795e+04 1.75792e+01 4.86055e+01 -8.95404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.49790e+04 -1.23492e+05 3.08591e+04 -9.26329e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 8.92702e+00 2.02883e-04 DD step 162004999 load imb.: force 24.6% Step Time Lambda 162005000 3240100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17354e+03 1.18500e+04 9.97425e+00 5.70892e+01 -8.94803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37027e+04 -1.51303e+04 -1.23223e+05 3.07408e+04 -9.24819e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 5.06961e+01 1.95562e-04 DD step 162009999 load imb.: force 22.0% Step Time Lambda 162010000 3240200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26005e+03 1.16445e+04 1.06838e+01 6.77770e+01 -8.91110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32249e+04 -1.49682e+04 -1.22321e+05 3.08437e+04 -9.14774e+04 Temperature Pressure (bar) Constr. rmsd 3.02086e+02 -1.17773e+01 1.97433e-04 DD step 162014999 load imb.: force 21.4% Step Time Lambda 162015000 3240300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11681e+03 1.18782e+04 1.99014e+01 6.41040e+01 -8.95811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40383e+04 -1.50267e+04 -1.23567e+05 3.08862e+04 -9.26809e+04 Temperature Pressure (bar) Constr. rmsd 3.02503e+02 3.42428e+01 1.95822e-04 DD step 162019999 load imb.: force 22.1% Step Time Lambda 162020000 3240400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92990e+03 1.16426e+04 3.69966e+01 5.88461e+01 -8.90932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35117e+04 -1.49029e+04 -1.22839e+05 3.11761e+04 -9.16633e+04 Temperature Pressure (bar) Constr. rmsd 3.05342e+02 -1.88132e+01 1.86391e-04 DD step 162024999 load imb.: force 22.4% Step Time Lambda 162025000 3240500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20537e+03 1.19148e+04 2.15218e+01 5.18588e+01 -8.93445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35227e+04 -1.50719e+04 -1.22746e+05 3.06486e+04 -9.20970e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 1.00402e+02 1.97865e-04 DD step 162029999 load imb.: force 21.1% Step Time Lambda 162030000 3240600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02354e+03 1.19534e+04 2.49666e+01 5.28104e+01 -8.92875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40750e+04 -1.50955e+04 -1.23403e+05 3.10444e+04 -9.23589e+04 Temperature Pressure (bar) Constr. rmsd 3.04052e+02 -2.54283e+01 2.06410e-04 DD step 162034999 load imb.: force 21.0% Step Time Lambda 162035000 3240700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86894e+03 1.17913e+04 2.36962e+01 7.31728e+01 -8.93198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41651e+04 -1.50757e+04 -1.23803e+05 3.06767e+04 -9.31267e+04 Temperature Pressure (bar) Constr. rmsd 3.00451e+02 -1.67301e-01 1.90488e-04 DD step 162039999 load imb.: force 20.5% Step Time Lambda 162040000 3240800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03108e+03 1.19483e+04 2.69612e+01 7.80466e+01 -8.92891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41713e+04 -1.50934e+04 -1.23469e+05 3.01069e+04 -9.33625e+04 Temperature Pressure (bar) Constr. rmsd 2.94870e+02 3.86680e-01 1.82948e-04 DD step 162044999 load imb.: force 24.4% Step Time Lambda 162045000 3240900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92152e+03 1.18623e+04 1.64570e+01 4.56941e+01 -8.94039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39628e+04 -1.50693e+04 -1.23590e+05 3.03646e+04 -9.32254e+04 Temperature Pressure (bar) Constr. rmsd 2.97394e+02 -1.19822e+01 1.98300e-04 DD step 162049999 load imb.: force 21.1% Step Time Lambda 162050000 3241000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02407e+03 1.17281e+04 1.33815e+01 8.51865e+01 -8.95493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38889e+04 -1.50504e+04 -1.23638e+05 3.01406e+04 -9.34972e+04 Temperature Pressure (bar) Constr. rmsd 2.95201e+02 1.22609e+02 2.03492e-04 DD step 162054999 load imb.: force 20.9% Step Time Lambda 162055000 3241100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12044e+03 1.19425e+04 2.13875e+01 5.70685e+01 -8.93984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41865e+04 -1.50702e+04 -1.23514e+05 3.09197e+04 -9.25940e+04 Temperature Pressure (bar) Constr. rmsd 3.02831e+02 -8.37713e+01 1.95779e-04 DD step 162059999 load imb.: force 23.2% Step Time Lambda 162060000 3241200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88802e+03 1.17899e+04 4.20703e+01 5.81935e+01 -8.94020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.49107e+04 -1.23523e+05 3.06890e+04 -9.28335e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 -2.57944e+01 2.09172e-04 DD step 162064999 load imb.: force 18.2% Step Time Lambda 162065000 3241300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18077e+03 1.18308e+04 1.60622e+01 5.45386e+01 -8.93591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37863e+04 -1.50454e+04 -1.23109e+05 3.01484e+04 -9.29602e+04 Temperature Pressure (bar) Constr. rmsd 2.95276e+02 6.26441e+01 1.96645e-04 DD step 162069999 load imb.: force 22.4% Step Time Lambda 162070000 3241400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02089e+03 1.19498e+04 1.84123e+01 4.72063e+01 -8.99212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37284e+04 -1.49913e+04 -1.23605e+05 3.05805e+04 -9.30241e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 -8.47946e+00 1.99959e-04 DD step 162074999 load imb.: force 23.1% Step Time Lambda 162075000 3241500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00041e+03 1.18769e+04 3.30459e+01 5.46705e+01 -8.95960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41870e+04 -1.51564e+04 -1.23974e+05 3.05916e+04 -9.33828e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 -5.37823e+01 1.94249e-04 DD step 162079999 load imb.: force 23.8% Step Time Lambda 162080000 3241600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21096e+03 1.18848e+04 1.43736e+01 5.55434e+01 -8.88066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40121e+04 -1.50092e+04 -1.22662e+05 3.04175e+04 -9.22448e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 -6.36469e+01 1.99374e-04 DD step 162084999 load imb.: force 20.7% Step Time Lambda 162085000 3241700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08793e+03 1.19883e+04 2.21464e+01 6.46394e+01 -8.93531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41997e+04 -1.50683e+04 -1.23458e+05 3.03852e+04 -9.30728e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 -4.97667e+01 1.81692e-04 DD step 162089999 load imb.: force 21.7% Step Time Lambda 162090000 3241800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18183e+03 1.19810e+04 1.24222e+01 5.73674e+01 -8.92520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43148e+04 -1.52497e+04 -1.23584e+05 3.09563e+04 -9.26275e+04 Temperature Pressure (bar) Constr. rmsd 3.03189e+02 8.68976e+00 1.95587e-04 DD step 162094999 load imb.: force 22.4% Step Time Lambda 162095000 3241900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11978e+03 1.16993e+04 8.25604e+00 7.64463e+01 -8.93129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39397e+04 -1.48489e+04 -1.23198e+05 3.08612e+04 -9.23365e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 1.21925e+01 1.90809e-04 DD step 162099999 load imb.: force 23.6% Step Time Lambda 162100000 3242000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17003e+03 1.16751e+04 1.56911e+01 7.94610e+01 -8.89732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35309e+04 -1.49613e+04 -1.22525e+05 3.07896e+04 -9.17356e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 -5.17102e+01 1.99293e-04 DD step 162104999 load imb.: force 20.2% Step Time Lambda 162105000 3242100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98336e+03 1.19006e+04 1.45711e+01 4.56804e+01 -8.89786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40038e+04 -1.49554e+04 -1.22994e+05 3.05493e+04 -9.24442e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -4.73256e+01 1.94360e-04 DD step 162109999 load imb.: force 26.2% Step Time Lambda 162110000 3242200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96070e+03 1.18020e+04 1.64705e+01 7.12551e+01 -8.93011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38991e+04 -1.50382e+04 -1.23388e+05 3.09972e+04 -9.23908e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 4.58492e+01 2.02036e-04 DD step 162114999 load imb.: force 23.3% Step Time Lambda 162115000 3242300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09798e+03 1.20292e+04 1.75568e+01 6.39617e+01 -8.98844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41843e+04 -1.51329e+04 -1.23993e+05 3.07634e+04 -9.32295e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 1.12183e+01 2.15873e-04 DD step 162119999 load imb.: force 22.6% Step Time Lambda 162120000 3242400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28271e+03 1.20250e+04 1.52984e+01 7.79574e+01 -8.92679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41162e+04 -1.52607e+04 -1.23244e+05 3.11272e+04 -9.21167e+04 Temperature Pressure (bar) Constr. rmsd 3.04863e+02 -1.16840e+02 1.99028e-04 DD step 162124999 load imb.: force 22.0% Step Time Lambda 162125000 3242500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74772e+03 1.19258e+04 1.22102e+01 8.82594e+01 -8.95081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36771e+04 -1.49353e+04 -1.23347e+05 3.07823e+04 -9.25642e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 -1.82215e+01 2.09163e-04 DD step 162129999 load imb.: force 22.4% Step Time Lambda 162130000 3242600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92534e+03 1.18946e+04 1.21273e+01 6.89015e+01 -8.92065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41724e+04 -1.49075e+04 -1.23385e+05 3.08075e+04 -9.25779e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -5.36626e+01 2.02603e-04 DD step 162134999 load imb.: force 22.1% Step Time Lambda 162135000 3242700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88976e+03 1.23115e+04 1.54193e+01 4.53110e+01 -8.92005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40846e+04 -1.50502e+04 -1.23073e+05 3.09542e+04 -9.21190e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 -5.51412e+01 1.98975e-04 DD step 162139999 load imb.: force 22.0% Step Time Lambda 162140000 3242800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20904e+03 1.17962e+04 1.60062e+01 6.86463e+01 -8.94464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36652e+04 -1.49799e+04 -1.23002e+05 3.08217e+04 -9.21800e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 -2.25739e+01 1.93234e-04 DD step 162144999 load imb.: force 23.8% Step Time Lambda 162145000 3242900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99931e+03 1.19781e+04 1.55933e+01 8.77542e+01 -8.91275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39830e+04 -1.49962e+04 -1.23026e+05 3.07831e+04 -9.22428e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 -1.40135e+01 1.89761e-04 DD step 162149999 load imb.: force 21.9% Step Time Lambda 162150000 3243000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16872e+03 1.18470e+04 2.49180e+01 7.20428e+01 -8.90904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37304e+04 -1.50517e+04 -1.22760e+05 3.02836e+04 -9.24762e+04 Temperature Pressure (bar) Constr. rmsd 2.96601e+02 3.21011e+01 1.95284e-04 DD step 162154999 load imb.: force 19.5% Step Time Lambda 162155000 3243100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02999e+03 1.17264e+04 1.21246e+01 8.30310e+01 -8.92838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31291e+04 -1.49525e+04 -1.22514e+05 3.00013e+04 -9.25125e+04 Temperature Pressure (bar) Constr. rmsd 2.93836e+02 3.52877e+01 1.94292e-04 DD step 162159999 load imb.: force 21.6% Step Time Lambda 162160000 3243200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15109e+03 1.18406e+04 1.67324e+01 5.79717e+01 -8.92621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39643e+04 -1.49777e+04 -1.23138e+05 3.06407e+04 -9.24970e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 -3.89494e+01 1.97871e-04 DD step 162164999 load imb.: force 21.4% Step Time Lambda 162165000 3243300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98574e+03 1.20276e+04 2.92159e+01 6.36695e+01 -8.94742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39546e+04 -1.50763e+04 -1.23399e+05 3.08589e+04 -9.25400e+04 Temperature Pressure (bar) Constr. rmsd 3.02236e+02 -4.91895e+01 1.91519e-04 DD step 162169999 load imb.: force 24.7% Step Time Lambda 162170000 3243400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12164e+03 1.17263e+04 1.37888e+01 5.68664e+01 -8.90313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33916e+04 -1.50123e+04 -1.22517e+05 3.05842e+04 -9.19323e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -1.44026e+01 1.95122e-04 DD step 162174999 load imb.: force 22.9% Step Time Lambda 162175000 3243500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05529e+03 1.19338e+04 1.87388e+01 5.42597e+01 -8.93064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40368e+04 -1.48742e+04 -1.23155e+05 2.99686e+04 -9.31867e+04 Temperature Pressure (bar) Constr. rmsd 2.93516e+02 1.32914e+01 1.95984e-04 DD step 162179999 load imb.: force 19.9% Step Time Lambda 162180000 3243600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05896e+03 1.18893e+04 2.81188e+01 6.62276e+01 -8.93657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.50775e+04 -1.23703e+05 3.07560e+04 -9.29470e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 -8.13072e+01 2.05048e-04 DD step 162184999 load imb.: force 26.9% Step Time Lambda 162185000 3243700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13999e+03 1.18814e+04 2.16176e+01 9.13377e+01 -8.93311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.49368e+04 -1.23145e+05 3.03204e+04 -9.28247e+04 Temperature Pressure (bar) Constr. rmsd 2.96961e+02 6.07938e+01 1.94248e-04 DD step 162189999 load imb.: force 23.0% Step Time Lambda 162190000 3243800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89088e+03 1.18087e+04 1.37193e+01 4.26129e+01 -8.88773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37163e+04 -1.49490e+04 -1.22787e+05 3.04398e+04 -9.23470e+04 Temperature Pressure (bar) Constr. rmsd 2.98131e+02 -9.43189e+00 1.88454e-04 DD step 162194999 load imb.: force 22.9% Step Time Lambda 162195000 3243900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06000e+03 1.18207e+04 3.38193e+01 4.55618e+01 -8.94451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39317e+04 -1.48988e+04 -1.23316e+05 3.05875e+04 -9.27280e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 1.20832e+01 1.90957e-04 DD step 162199999 load imb.: force 20.6% Step Time Lambda 162200000 3244000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12860e+03 1.18714e+04 1.83987e+01 5.58111e+01 -8.91967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39353e+04 -1.49299e+04 -1.22988e+05 3.05376e+04 -9.24501e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 6.54952e+00 1.98993e-04 DD step 162204999 load imb.: force 22.9% Step Time Lambda 162205000 3244100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19420e+03 1.18559e+04 2.15487e+01 3.80572e+01 -8.90941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45055e+04 -1.51898e+04 -1.23680e+05 3.06343e+04 -9.30454e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 1.78907e+01 2.01048e-04 DD step 162209999 load imb.: force 26.7% Step Time Lambda 162210000 3244200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06754e+03 1.19245e+04 2.48174e+01 8.12125e+01 -8.88423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41818e+04 -1.50303e+04 -1.22956e+05 3.08417e+04 -9.21146e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 -7.68441e+01 1.92871e-04 DD step 162214999 load imb.: force 23.4% Step Time Lambda 162215000 3244300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13877e+03 1.21212e+04 5.50394e+00 5.92111e+01 -8.94056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38871e+04 -1.50214e+04 -1.22989e+05 3.02304e+04 -9.27590e+04 Temperature Pressure (bar) Constr. rmsd 2.96080e+02 1.14676e+01 2.02571e-04 DD step 162219999 load imb.: force 22.6% Step Time Lambda 162220000 3244400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20484e+03 1.17584e+04 1.54981e+01 5.03085e+01 -8.96979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43487e+04 -1.51154e+04 -1.24133e+05 3.03441e+04 -9.37888e+04 Temperature Pressure (bar) Constr. rmsd 2.97193e+02 6.05483e-01 2.09540e-04 DD step 162224999 load imb.: force 23.2% Step Time Lambda 162225000 3244500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95425e+03 1.20196e+04 1.53956e+01 5.67370e+01 -8.90133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39895e+04 -1.52049e+04 -1.23162e+05 3.03155e+04 -9.28463e+04 Temperature Pressure (bar) Constr. rmsd 2.96913e+02 6.26653e+01 2.07684e-04 DD step 162229999 load imb.: force 20.4% Step Time Lambda 162230000 3244600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04801e+03 1.18950e+04 1.35528e+01 6.43506e+01 -8.94265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38779e+04 -1.51490e+04 -1.23433e+05 3.04836e+04 -9.29491e+04 Temperature Pressure (bar) Constr. rmsd 2.98559e+02 5.27785e+01 1.91360e-04 DD step 162234999 load imb.: force 19.4% Step Time Lambda 162235000 3244700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99292e+03 1.19885e+04 1.15278e+01 6.29480e+01 -8.94180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34338e+04 -1.50024e+04 -1.22798e+05 3.04615e+04 -9.23367e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 -6.86873e+01 1.91957e-04 DD step 162239999 load imb.: force 21.4% Step Time Lambda 162240000 3244800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83774e+03 1.20870e+04 1.23656e+01 5.58941e+01 -8.91597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.50030e+04 -1.23557e+05 3.08866e+04 -9.26702e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 -3.57427e+01 1.97625e-04 DD step 162244999 load imb.: force 21.4% Step Time Lambda 162245000 3244900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04729e+03 1.20999e+04 2.63212e+01 4.86194e+01 -8.91985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43943e+04 -1.52262e+04 -1.23597e+05 2.99132e+04 -9.36837e+04 Temperature Pressure (bar) Constr. rmsd 2.92973e+02 3.31860e+01 1.91285e-04 DD step 162249999 load imb.: force 21.3% Step Time Lambda 162250000 3245000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93794e+03 1.21033e+04 1.30347e+01 7.25983e+01 -8.86639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.49985e+04 -1.23185e+05 3.06571e+04 -9.25277e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 -2.59546e+00 1.90956e-04 DD step 162254999 load imb.: force 20.5% Step Time Lambda 162255000 3245100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10529e+03 1.18079e+04 5.82292e+00 6.48181e+01 -8.92848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.51450e+04 -1.23708e+05 3.11898e+04 -9.25184e+04 Temperature Pressure (bar) Constr. rmsd 3.05477e+02 6.33717e+00 1.94657e-04 DD step 162259999 load imb.: force 19.7% Step Time Lambda 162260000 3245200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17566e+03 1.23002e+04 2.53792e+01 5.74876e+01 -8.93120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45526e+04 -1.51995e+04 -1.23505e+05 3.09646e+04 -9.25408e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 -4.59262e+01 2.04574e-04 DD step 162264999 load imb.: force 22.1% Step Time Lambda 162265000 3245300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05345e+03 1.19265e+04 2.05215e+01 5.44803e+01 -8.95482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36920e+04 -1.50530e+04 -1.23238e+05 3.04907e+04 -9.27476e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 3.25496e+01 1.86134e-04 DD step 162269999 load imb.: force 21.4% Step Time Lambda 162270000 3245400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16531e+03 1.17851e+04 2.96888e+01 5.38937e+01 -8.96785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39191e+04 -1.50961e+04 -1.23660e+05 3.06724e+04 -9.29874e+04 Temperature Pressure (bar) Constr. rmsd 3.00408e+02 -3.72051e+01 1.89538e-04 DD step 162274999 load imb.: force 22.4% Step Time Lambda 162275000 3245500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16837e+03 1.19431e+04 5.35276e+00 6.14715e+01 -8.96427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.51498e+04 -1.23531e+05 3.05500e+04 -9.29811e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 -6.50612e+01 1.91369e-04 DD step 162279999 load imb.: force 22.8% Step Time Lambda 162280000 3245600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99974e+03 1.16233e+04 1.09391e+01 3.42580e+01 -9.01517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27617e+04 -1.47553e+04 -1.23000e+05 3.04171e+04 -9.25832e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 -2.44461e+01 1.96717e-04 DD step 162284999 load imb.: force 21.6% Step Time Lambda 162285000 3245700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04025e+03 1.16958e+04 1.72093e+01 5.20012e+01 -8.92053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34989e+04 -1.48388e+04 -1.22738e+05 3.05769e+04 -9.21608e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 3.04579e+01 2.06540e-04 DD step 162289999 load imb.: force 22.2% Step Time Lambda 162290000 3245800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04253e+03 1.17737e+04 1.54023e+01 5.42065e+01 -8.96902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38720e+04 -1.51205e+04 -1.23797e+05 3.09890e+04 -9.28078e+04 Temperature Pressure (bar) Constr. rmsd 3.03510e+02 -2.52301e+01 1.98402e-04 DD step 162294999 load imb.: force 24.3% Step Time Lambda 162295000 3245900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14158e+03 1.20620e+04 2.06354e+01 6.49646e+01 -8.93724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38608e+04 -1.49748e+04 -1.22919e+05 3.10653e+04 -9.18536e+04 Temperature Pressure (bar) Constr. rmsd 3.04257e+02 1.69213e+01 2.08723e-04 DD step 162299999 load imb.: force 22.9% Step Time Lambda 162300000 3246000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90733e+03 1.19619e+04 2.29613e+01 5.39044e+01 -8.88320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39243e+04 -1.49455e+04 -1.22756e+05 3.06168e+04 -9.21390e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 3.44403e+01 1.92759e-04 DD step 162304999 load imb.: force 24.2% Step Time Lambda 162305000 3246100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05791e+03 1.20304e+04 1.40174e+01 6.43177e+01 -8.90755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40534e+04 -1.50453e+04 -1.23008e+05 3.06227e+04 -9.23849e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 9.92963e+00 1.91102e-04 DD step 162309999 load imb.: force 20.5% Step Time Lambda 162310000 3246200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14744e+03 1.20039e+04 1.01759e+01 6.07053e+01 -8.92795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37660e+04 -1.50302e+04 -1.22854e+05 3.02980e+04 -9.25555e+04 Temperature Pressure (bar) Constr. rmsd 2.96742e+02 -5.24868e+00 1.85540e-04 DD step 162314999 load imb.: force 19.8% Step Time Lambda 162315000 3246300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98357e+03 1.18592e+04 2.21692e+01 5.71149e+01 -8.89302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48275e+04 -1.49964e+04 -1.23832e+05 2.98786e+04 -9.39535e+04 Temperature Pressure (bar) Constr. rmsd 2.92635e+02 1.00821e+02 1.87312e-04 DD step 162319999 load imb.: force 20.7% Step Time Lambda 162320000 3246400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12002e+03 1.17942e+04 4.49452e+00 6.07671e+01 -8.93788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31711e+04 -1.50068e+04 -1.22577e+05 3.06209e+04 -9.19564e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 3.75074e+01 2.03465e-04 Writing checkpoint, step 162322415 at Tue Apr 7 10:36:06 2015 DD step 162324999 load imb.: force 22.7% Step Time Lambda 162325000 3246500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93707e+03 1.19031e+04 1.82009e+01 7.73272e+01 -8.92106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37452e+04 -1.49817e+04 -1.23002e+05 3.04481e+04 -9.25536e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 -2.15254e+01 1.86912e-04 DD step 162329999 load imb.: force 21.0% Step Time Lambda 162330000 3246600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03251e+03 1.19769e+04 7.14852e+00 4.42564e+01 -8.89326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37257e+04 -1.50149e+04 -1.22612e+05 3.05628e+04 -9.20496e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 1.36630e+01 2.06993e-04 DD step 162334999 load imb.: force 22.6% Step Time Lambda 162335000 3246700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89957e+03 1.17358e+04 1.70846e+01 7.69808e+01 -8.93765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37186e+04 -1.49446e+04 -1.23310e+05 3.04415e+04 -9.28687e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 -3.69699e+01 1.98463e-04 DD step 162339999 load imb.: force 20.7% Step Time Lambda 162340000 3246800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14777e+03 1.20798e+04 5.23396e+00 4.32311e+01 -8.89402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42900e+04 -1.50901e+04 -1.23044e+05 3.09146e+04 -9.21296e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 3.51995e+01 1.97233e-04 DD step 162344999 load imb.: force 22.3% Step Time Lambda 162345000 3246900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08685e+03 1.17493e+04 2.57947e+01 7.15587e+01 -8.99123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35563e+04 -1.48889e+04 -1.23424e+05 3.09567e+04 -9.24674e+04 Temperature Pressure (bar) Constr. rmsd 3.03193e+02 -2.34904e+01 1.91516e-04 DD step 162349999 load imb.: force 20.7% Step Time Lambda 162350000 3247000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01006e+03 1.19806e+04 7.23271e+00 3.85435e+01 -8.93340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46618e+04 -1.50309e+04 -1.23990e+05 3.04741e+04 -9.35161e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 1.20130e+02 1.98170e-04 DD step 162354999 load imb.: force 21.8% Step Time Lambda 162355000 3247100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08255e+03 1.17239e+04 1.80530e+01 6.53465e+01 -8.88497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40216e+04 -1.50133e+04 -1.22995e+05 3.07098e+04 -9.22850e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 -6.96455e+01 1.89516e-04 DD step 162359999 load imb.: force 19.9% Step Time Lambda 162360000 3247200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20267e+03 1.18508e+04 1.80761e+01 7.03014e+01 -8.93010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37071e+04 -1.51147e+04 -1.22981e+05 3.00319e+04 -9.29492e+04 Temperature Pressure (bar) Constr. rmsd 2.94135e+02 5.49168e+01 1.96080e-04 DD step 162364999 load imb.: force 18.5% Step Time Lambda 162365000 3247300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98342e+03 1.19349e+04 1.53800e+01 4.86156e+01 -8.92159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37473e+04 -1.49910e+04 -1.22972e+05 3.06222e+04 -9.23496e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 -1.98253e+01 1.91794e-04 DD step 162369999 load imb.: force 18.7% Step Time Lambda 162370000 3247400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08299e+03 1.19775e+04 2.50418e+01 5.97034e+01 -8.91023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36053e+04 -1.48985e+04 -1.22461e+05 3.07364e+04 -9.17246e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 -9.30328e+00 2.00088e-04 DD step 162374999 load imb.: force 21.1% Step Time Lambda 162375000 3247500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07956e+03 1.18765e+04 2.81245e+01 6.06953e+01 -8.92023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39091e+04 -1.49749e+04 -1.23041e+05 3.04732e+04 -9.25682e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -2.99904e+01 1.87133e-04 DD step 162379999 load imb.: force 22.4% Step Time Lambda 162380000 3247600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00330e+03 1.18534e+04 3.16598e+01 5.58282e+01 -8.91266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41162e+04 -1.51099e+04 -1.23408e+05 3.05794e+04 -9.28291e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 -4.88005e+01 1.98620e-04 DD step 162384999 load imb.: force 23.5% Step Time Lambda 162385000 3247700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16504e+03 1.17635e+04 7.76936e+00 5.40077e+01 -8.96850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40751e+04 -1.49003e+04 -1.23670e+05 3.08618e+04 -9.28082e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 5.05172e+00 1.98806e-04 DD step 162389999 load imb.: force 19.6% Step Time Lambda 162390000 3247800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91903e+03 1.20683e+04 1.12623e+01 4.64161e+01 -8.91928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44381e+04 -1.49895e+04 -1.23575e+05 3.12091e+04 -9.23662e+04 Temperature Pressure (bar) Constr. rmsd 3.05666e+02 -1.00809e+01 2.09045e-04 DD step 162394999 load imb.: force 20.7% Step Time Lambda 162395000 3247900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01248e+03 1.18397e+04 2.02090e+01 5.92077e+01 -8.98288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39010e+04 -1.51078e+04 -1.23906e+05 2.99717e+04 -9.39344e+04 Temperature Pressure (bar) Constr. rmsd 2.93546e+02 2.90911e+01 1.93075e-04 DD step 162399999 load imb.: force 20.3% Step Time Lambda 162400000 3248000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94301e+03 1.19228e+04 1.70531e+01 6.31182e+01 -8.88049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44150e+04 -1.48711e+04 -1.23145e+05 3.05696e+04 -9.25754e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 8.38837e+01 1.92114e-04 DD step 162404999 load imb.: force 21.7% Step Time Lambda 162405000 3248100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07761e+03 1.20873e+04 2.12728e+01 6.73084e+01 -8.91810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36923e+04 -1.49035e+04 -1.22523e+05 3.06301e+04 -9.18931e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 -6.03619e+01 1.91148e-04 DD step 162409999 load imb.: force 22.9% Step Time Lambda 162410000 3248200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01160e+03 1.20435e+04 1.45670e+01 6.00832e+01 -8.92181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42123e+04 -1.51913e+04 -1.23492e+05 3.05081e+04 -9.29839e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 -1.97397e+01 2.01526e-04 DD step 162414999 load imb.: force 22.5% Step Time Lambda 162415000 3248300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12311e+03 1.17604e+04 1.60829e+01 4.40669e+01 -8.95853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36530e+04 -1.50313e+04 -1.23326e+05 3.07556e+04 -9.25702e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 -2.35762e+01 2.06892e-04 DD step 162419999 load imb.: force 21.7% Step Time Lambda 162420000 3248400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10741e+03 1.20398e+04 2.24012e+01 8.56620e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41275e+04 -1.50784e+04 -1.23068e+05 3.05699e+04 -9.24985e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 8.66162e+01 1.99536e-04 DD step 162424999 load imb.: force 21.5% Step Time Lambda 162425000 3248500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94893e+03 1.20304e+04 3.79978e+01 8.22699e+01 -8.89140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.49668e+04 -1.22787e+05 3.04284e+04 -9.23590e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 5.04071e+01 1.86324e-04 DD step 162429999 load imb.: force 22.1% Step Time Lambda 162430000 3248600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03598e+03 1.20983e+04 1.55988e+01 6.33110e+01 -8.91180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44126e+04 -1.50821e+04 -1.23400e+05 3.04321e+04 -9.29674e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 7.48658e+00 1.89148e-04 DD step 162434999 load imb.: force 22.2% Step Time Lambda 162435000 3248700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05836e+03 1.20512e+04 1.15532e+01 5.66659e+01 -8.95596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38113e+04 -1.50273e+04 -1.23221e+05 3.03808e+04 -9.28397e+04 Temperature Pressure (bar) Constr. rmsd 2.97553e+02 1.00036e+01 1.95066e-04 DD step 162439999 load imb.: force 19.8% Step Time Lambda 162440000 3248800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92858e+03 1.20552e+04 1.07741e+01 3.64945e+01 -8.92030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43984e+04 -1.49259e+04 -1.23496e+05 3.03870e+04 -9.31093e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 2.73818e+01 2.05248e-04 DD step 162444999 load imb.: force 22.9% Step Time Lambda 162445000 3248900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05752e+03 1.18358e+04 2.87585e+01 4.60764e+01 -8.88090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35505e+04 -1.50632e+04 -1.22455e+05 3.13910e+04 -9.10637e+04 Temperature Pressure (bar) Constr. rmsd 3.07447e+02 -2.82498e+01 1.93318e-04 DD step 162449999 load imb.: force 22.2% Step Time Lambda 162450000 3249000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84559e+03 1.16565e+04 2.63770e+01 5.88718e+01 -8.92874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36800e+04 -1.48663e+04 -1.23246e+05 3.07151e+04 -9.25313e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 3.43747e+01 2.12031e-04 DD step 162454999 load imb.: force 23.8% Step Time Lambda 162455000 3249100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93746e+03 1.18927e+04 4.11059e+01 4.96040e+01 -8.90603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35756e+04 -1.50321e+04 -1.22747e+05 3.10472e+04 -9.16999e+04 Temperature Pressure (bar) Constr. rmsd 3.04080e+02 5.57959e+01 1.92040e-04 DD step 162459999 load imb.: force 21.8% Step Time Lambda 162460000 3249200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09510e+03 1.18426e+04 1.94903e+01 5.71706e+01 -8.92092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35377e+04 -1.49738e+04 -1.22706e+05 3.06246e+04 -9.20818e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 2.27672e+01 2.23606e-04 DD step 162464999 load imb.: force 19.6% Step Time Lambda 162465000 3249300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06940e+03 1.18497e+04 1.10153e+01 5.91538e+01 -8.92104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38697e+04 -1.49780e+04 -1.23069e+05 3.04768e+04 -9.25919e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 3.78068e+01 1.95019e-04 DD step 162469999 load imb.: force 23.2% Step Time Lambda 162470000 3249400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80394e+03 1.21987e+04 1.67188e+01 8.07380e+01 -8.89434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43346e+04 -1.49671e+04 -1.23145e+05 3.03534e+04 -9.27917e+04 Temperature Pressure (bar) Constr. rmsd 2.97284e+02 -8.54970e+01 1.88595e-04 DD step 162474999 load imb.: force 25.9% Step Time Lambda 162475000 3249500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04613e+03 1.20031e+04 2.05914e+01 5.06388e+01 -8.90381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42080e+04 -1.51848e+04 -1.23310e+05 3.04123e+04 -9.28981e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 -3.30463e+01 1.93240e-04 DD step 162479999 load imb.: force 21.4% Step Time Lambda 162480000 3249600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07826e+03 1.17335e+04 1.49862e+01 6.50043e+01 -8.84998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40297e+04 -1.49207e+04 -1.22558e+05 3.07055e+04 -9.18530e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -3.38480e+00 1.86882e-04 DD step 162484999 load imb.: force 23.2% Step Time Lambda 162485000 3249700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17924e+03 1.17325e+04 1.30894e+01 5.68572e+01 -8.92650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32846e+04 -1.49632e+04 -1.22531e+05 3.08198e+04 -9.17113e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 9.28706e+00 2.04448e-04 DD step 162489999 load imb.: force 21.1% Step Time Lambda 162490000 3249800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10618e+03 1.19562e+04 1.17428e+01 6.65599e+01 -8.92861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45004e+04 -1.50295e+04 -1.23675e+05 3.04007e+04 -9.32746e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 3.55901e+01 1.93857e-04 DD step 162494999 load imb.: force 21.6% Step Time Lambda 162495000 3249900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97278e+03 1.18454e+04 8.13865e+00 8.39405e+01 -8.89868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34906e+04 -1.48788e+04 -1.22446e+05 3.07096e+04 -9.17362e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 7.63279e+01 1.93772e-04 DD step 162499999 load imb.: force 22.1% Step Time Lambda 162500000 3250000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07995e+03 1.20308e+04 1.69633e+01 6.52376e+01 -8.89346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.50221e+04 -1.23426e+05 3.06200e+04 -9.28058e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 -1.38617e+01 1.97467e-04 DD step 162504999 load imb.: force 23.5% Step Time Lambda 162505000 3250100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14563e+03 1.17578e+04 1.02912e+01 3.86941e+01 -9.01060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35498e+04 -1.50012e+04 -1.23705e+05 3.06118e+04 -9.30928e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 -7.58475e+01 1.86566e-04 DD step 162509999 load imb.: force 24.9% Step Time Lambda 162510000 3250200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01290e+03 1.18949e+04 2.20688e+01 6.33604e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44596e+04 -1.50181e+04 -1.23696e+05 3.01174e+04 -9.35791e+04 Temperature Pressure (bar) Constr. rmsd 2.94973e+02 2.80965e+01 1.98785e-04 DD step 162514999 load imb.: force 23.4% Step Time Lambda 162515000 3250300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07348e+03 1.19029e+04 2.17376e+01 5.05026e+01 -8.92058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47066e+04 -1.50901e+04 -1.23954e+05 3.03956e+04 -9.35582e+04 Temperature Pressure (bar) Constr. rmsd 2.97698e+02 7.97849e+00 1.90222e-04 DD step 162519999 load imb.: force 24.8% Step Time Lambda 162520000 3250400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84813e+03 1.20853e+04 2.68818e+01 4.85561e+01 -8.86514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39581e+04 -1.49728e+04 -1.22573e+05 3.05210e+04 -9.20524e+04 Temperature Pressure (bar) Constr. rmsd 2.98926e+02 -4.51121e+01 2.03226e-04 DD step 162524999 load imb.: force 22.4% Step Time Lambda 162525000 3250500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98348e+03 1.19121e+04 2.25917e+01 5.65803e+01 -8.89733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41323e+04 -1.50416e+04 -1.23172e+05 3.03723e+04 -9.28002e+04 Temperature Pressure (bar) Constr. rmsd 2.97469e+02 7.73588e+01 2.05091e-04 DD step 162529999 load imb.: force 23.2% Step Time Lambda 162530000 3250600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04457e+03 1.19001e+04 1.16742e+01 7.13208e+01 -8.95004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35425e+04 -1.50359e+04 -1.23051e+05 3.10420e+04 -9.20091e+04 Temperature Pressure (bar) Constr. rmsd 3.04029e+02 -2.58226e+01 2.05132e-04 DD step 162534999 load imb.: force 20.0% Step Time Lambda 162535000 3250700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30429e+03 1.18948e+04 1.54279e+01 6.94340e+01 -8.88474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41278e+04 -1.51379e+04 -1.22829e+05 3.06153e+04 -9.22139e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 -1.79578e+01 1.89748e-04 DD step 162539999 load imb.: force 21.9% Step Time Lambda 162540000 3250800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06056e+03 1.20294e+04 1.93882e+01 5.38957e+01 -8.91858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40089e+04 -1.50479e+04 -1.23079e+05 3.09120e+04 -9.21673e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 -2.59852e+01 2.01726e-04 DD step 162544999 load imb.: force 21.6% Step Time Lambda 162545000 3250900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05661e+03 1.16568e+04 1.35089e+01 1.10629e+02 -8.95099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41620e+04 -1.48438e+04 -1.23678e+05 3.04890e+04 -9.31892e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 1.97346e+02 1.95917e-04 DD step 162549999 load imb.: force 25.8% Step Time Lambda 162550000 3251000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99796e+03 1.19997e+04 2.32281e+01 5.96090e+01 -8.91974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36730e+04 -1.50277e+04 -1.22818e+05 3.02075e+04 -9.26101e+04 Temperature Pressure (bar) Constr. rmsd 2.95855e+02 -1.07487e+01 1.96233e-04 DD step 162554999 load imb.: force 23.1% Step Time Lambda 162555000 3251100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12699e+03 1.19060e+04 2.07549e+01 6.06704e+01 -8.92433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35535e+04 -1.51726e+04 -1.22855e+05 3.06234e+04 -9.22315e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 1.96093e+01 1.81496e-04 DD step 162559999 load imb.: force 19.4% Step Time Lambda 162560000 3251200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09376e+03 1.16389e+04 1.20005e+01 8.45392e+01 -8.94962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30912e+04 -1.47087e+04 -1.22467e+05 3.10687e+04 -9.13982e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 -3.39945e+01 1.93454e-04 DD step 162564999 load imb.: force 25.0% Step Time Lambda 162565000 3251300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10541e+03 1.18045e+04 1.37948e+01 4.57960e+01 -8.94066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31693e+04 -1.48981e+04 -1.22504e+05 3.09462e+04 -9.15582e+04 Temperature Pressure (bar) Constr. rmsd 3.03091e+02 4.59458e+01 2.05087e-04 DD step 162569999 load imb.: force 21.6% Step Time Lambda 162570000 3251400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91629e+03 1.18590e+04 2.33266e+01 5.89710e+01 -8.98079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40988e+04 -1.49457e+04 -1.23995e+05 3.05677e+04 -9.34271e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 -5.69485e+01 2.04791e-04 DD step 162574999 load imb.: force 21.4% Step Time Lambda 162575000 3251500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14524e+03 1.17739e+04 1.24005e+01 7.79116e+01 -8.85640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43177e+04 -1.50825e+04 -1.22955e+05 3.04886e+04 -9.24662e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 -1.09256e+01 1.93146e-04 DD step 162579999 load imb.: force 23.4% Step Time Lambda 162580000 3251600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04642e+03 1.18523e+04 2.57749e+01 6.28519e+01 -8.90638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35530e+04 -1.50136e+04 -1.22643e+05 3.08095e+04 -9.18336e+04 Temperature Pressure (bar) Constr. rmsd 3.01751e+02 3.84580e+01 1.91822e-04 DD step 162584999 load imb.: force 22.4% Step Time Lambda 162585000 3251700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10199e+03 1.19279e+04 3.17444e+01 6.00954e+01 -8.94612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43947e+04 -1.50300e+04 -1.23764e+05 3.04431e+04 -9.33210e+04 Temperature Pressure (bar) Constr. rmsd 2.98163e+02 -4.41210e+01 1.91399e-04 DD step 162589999 load imb.: force 25.0% Step Time Lambda 162590000 3251800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10905e+03 1.18446e+04 2.96909e+01 4.85224e+01 -8.95092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43105e+04 -1.49765e+04 -1.23764e+05 3.04359e+04 -9.33285e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -1.70588e+01 2.00136e-04 DD step 162594999 load imb.: force 22.1% Step Time Lambda 162595000 3251900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03286e+03 1.20979e+04 1.99495e+01 5.87245e+01 -8.95123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45312e+04 -1.51051e+04 -1.23939e+05 3.02305e+04 -9.37086e+04 Temperature Pressure (bar) Constr. rmsd 2.96081e+02 -3.52679e+01 2.05791e-04 DD step 162599999 load imb.: force 22.4% Step Time Lambda 162600000 3252000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16797e+03 1.19514e+04 1.77148e+01 6.54843e+01 -8.94240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40431e+04 -1.50820e+04 -1.23347e+05 3.06276e+04 -9.27189e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 5.58849e+00 1.95423e-04 DD step 162604999 load imb.: force 20.2% Step Time Lambda 162605000 3252100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15716e+03 1.19102e+04 1.44039e+01 4.73969e+01 -8.97111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37072e+04 -1.50024e+04 -1.23291e+05 3.07627e+04 -9.25288e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 -7.23009e+00 2.01802e-04 DD step 162609999 load imb.: force 22.0% Step Time Lambda 162610000 3252200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05581e+03 1.20249e+04 1.79313e+01 7.81305e+01 -8.97764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43079e+04 -1.50523e+04 -1.23960e+05 3.06812e+04 -9.32786e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 -4.49375e+01 1.99068e-04 DD step 162614999 load imb.: force 23.7% Step Time Lambda 162615000 3252300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05160e+03 1.17815e+04 2.11419e+01 6.18020e+01 -8.94614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37171e+04 -1.49680e+04 -1.23230e+05 3.02577e+04 -9.29726e+04 Temperature Pressure (bar) Constr. rmsd 2.96348e+02 2.72651e+01 2.09577e-04 DD step 162619999 load imb.: force 22.4% Step Time Lambda 162620000 3252400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10710e+03 1.17911e+04 1.60029e+01 6.14220e+01 -8.98926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38395e+04 -1.50260e+04 -1.23782e+05 3.07064e+04 -9.30760e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 -4.12172e+01 1.93077e-04 DD step 162624999 load imb.: force 22.0% Step Time Lambda 162625000 3252500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04310e+03 1.19432e+04 3.41210e+01 4.27871e+01 -8.91031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41779e+04 -1.50937e+04 -1.23311e+05 3.06275e+04 -9.26839e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 -2.00345e+01 1.97452e-04 DD step 162629999 load imb.: force 23.8% Step Time Lambda 162630000 3252600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16005e+03 1.17604e+04 2.23438e+01 6.47403e+01 -8.91995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38421e+04 -1.49529e+04 -1.22987e+05 3.06034e+04 -9.23835e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 9.23637e+01 1.94426e-04 DD step 162634999 load imb.: force 19.6% Step Time Lambda 162635000 3252700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05426e+03 1.20857e+04 3.29659e+01 5.41927e+01 -8.89152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44267e+04 -1.48634e+04 -1.22978e+05 3.05430e+04 -9.24351e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 -5.18386e+01 2.02552e-04 DD step 162639999 load imb.: force 22.9% Step Time Lambda 162640000 3252800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93444e+03 1.19331e+04 2.07803e+01 3.84863e+01 -8.92219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44258e+04 -1.50487e+04 -1.23770e+05 3.02711e+04 -9.34986e+04 Temperature Pressure (bar) Constr. rmsd 2.96478e+02 -6.79231e+01 1.88278e-04 DD step 162644999 load imb.: force 24.3% Step Time Lambda 162645000 3252900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08733e+03 1.18708e+04 2.14544e+01 4.50015e+01 -8.98691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32375e+04 -1.50332e+04 -1.23115e+05 3.05701e+04 -9.25451e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 1.08657e+02 1.93552e-04 DD step 162649999 load imb.: force 23.2% Step Time Lambda 162650000 3253000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14168e+03 1.18316e+04 1.38901e+01 6.56740e+01 -8.91645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38344e+04 -1.50391e+04 -1.22985e+05 3.04295e+04 -9.25556e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 6.56449e+01 1.93811e-04 DD step 162654999 load imb.: force 22.2% Step Time Lambda 162655000 3253100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80812e+03 1.18589e+04 1.79487e+01 5.21498e+01 -8.94379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34517e+04 -1.48282e+04 -1.22981e+05 3.06089e+04 -9.23717e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 1.40091e+01 1.95923e-04 DD step 162659999 load imb.: force 21.7% Step Time Lambda 162660000 3253200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20551e+03 1.17805e+04 1.28707e+01 7.45704e+01 -8.94205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38558e+04 -1.50068e+04 -1.23210e+05 3.07236e+04 -9.24861e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 7.26220e+01 1.88192e-04 DD step 162664999 load imb.: force 21.8% Step Time Lambda 162665000 3253300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91408e+03 1.18107e+04 1.77850e+01 6.77818e+01 -8.96372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41697e+04 -1.49855e+04 -1.23982e+05 3.05450e+04 -9.34371e+04 Temperature Pressure (bar) Constr. rmsd 2.99161e+02 9.78322e+01 1.91141e-04 DD step 162669999 load imb.: force 24.9% Step Time Lambda 162670000 3253400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13000e+03 1.18315e+04 9.15525e+00 7.77626e+01 -8.92921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36359e+04 -1.49764e+04 -1.22856e+05 2.99003e+04 -9.29557e+04 Temperature Pressure (bar) Constr. rmsd 2.92847e+02 1.15075e+02 1.99679e-04 DD step 162674999 load imb.: force 21.8% Step Time Lambda 162675000 3253500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21705e+03 1.19740e+04 1.81357e+01 5.85409e+01 -8.96846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45570e+04 -1.51524e+04 -1.24126e+05 3.08653e+04 -9.32610e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 1.35382e+02 1.98003e-04 DD step 162679999 load imb.: force 26.7% Step Time Lambda 162680000 3253600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23572e+03 1.18210e+04 2.58186e+01 4.11819e+01 -8.86361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42130e+04 -1.49795e+04 -1.22705e+05 3.06002e+04 -9.21047e+04 Temperature Pressure (bar) Constr. rmsd 2.99702e+02 -1.67333e+01 2.09963e-04 DD step 162684999 load imb.: force 21.9% Step Time Lambda 162685000 3253700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00835e+03 1.18395e+04 1.09862e+01 7.43646e+01 -8.95464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40934e+04 -1.51239e+04 -1.23830e+05 3.03457e+04 -9.34848e+04 Temperature Pressure (bar) Constr. rmsd 2.97209e+02 1.47278e+01 2.03309e-04 DD step 162689999 load imb.: force 20.3% Step Time Lambda 162690000 3253800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08950e+03 1.17571e+04 1.13554e+01 6.47525e+01 -8.99837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33686e+04 -1.49628e+04 -1.23392e+05 3.03550e+04 -9.30375e+04 Temperature Pressure (bar) Constr. rmsd 2.97300e+02 -3.73747e+01 1.91650e-04 DD step 162694999 load imb.: force 25.2% Step Time Lambda 162695000 3253900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88764e+03 1.18571e+04 1.51330e+01 6.45195e+01 -8.93905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34740e+04 -1.48084e+04 -1.22849e+05 3.09075e+04 -9.19410e+04 Temperature Pressure (bar) Constr. rmsd 3.02712e+02 4.14338e+01 1.92096e-04 DD step 162699999 load imb.: force 22.6% Step Time Lambda 162700000 3254000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01724e+03 1.20942e+04 2.54589e+01 6.12992e+01 -8.96917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39131e+04 -1.49785e+04 -1.23385e+05 3.06849e+04 -9.27002e+04 Temperature Pressure (bar) Constr. rmsd 3.00531e+02 -9.12798e+01 2.05240e-04 DD step 162704999 load imb.: force 23.5% Step Time Lambda 162705000 3254100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14913e+03 1.21585e+04 1.19083e+01 7.73086e+01 -8.91735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42155e+04 -1.51346e+04 -1.23127e+05 3.05617e+04 -9.25652e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 -4.74394e+00 1.97381e-04 DD step 162709999 load imb.: force 23.1% Step Time Lambda 162710000 3254200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23839e+03 1.17710e+04 1.24702e+01 4.31320e+01 -8.87801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33184e+04 -1.48846e+04 -1.21918e+05 3.08768e+04 -9.10413e+04 Temperature Pressure (bar) Constr. rmsd 3.02411e+02 -8.65927e+00 1.94550e-04 DD step 162714999 load imb.: force 18.7% Step Time Lambda 162715000 3254300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88507e+03 1.18499e+04 1.82611e+01 5.76777e+01 -8.88645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37645e+04 -1.49464e+04 -1.22764e+05 3.00621e+04 -9.27023e+04 Temperature Pressure (bar) Constr. rmsd 2.94432e+02 4.39506e+01 1.93247e-04 DD step 162719999 load imb.: force 19.8% Step Time Lambda 162720000 3254400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95559e+03 1.16112e+04 7.09246e+00 5.86270e+01 -8.91629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33225e+04 -1.48522e+04 -1.22705e+05 3.06539e+04 -9.20512e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 -7.37078e+00 1.89831e-04 DD step 162724999 load imb.: force 21.3% Step Time Lambda 162725000 3254500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08528e+03 1.18897e+04 1.92885e+01 7.04386e+01 -8.95991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36459e+04 -1.50228e+04 -1.23203e+05 3.02223e+04 -9.29808e+04 Temperature Pressure (bar) Constr. rmsd 2.96001e+02 -5.81242e+01 1.91622e-04 DD step 162729999 load imb.: force 21.0% Step Time Lambda 162730000 3254600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03816e+03 1.20570e+04 2.99975e+01 6.78862e+01 -8.93185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39893e+04 -1.50390e+04 -1.23154e+05 3.01980e+04 -9.29559e+04 Temperature Pressure (bar) Constr. rmsd 2.95762e+02 7.00440e+00 1.93381e-04 DD step 162734999 load imb.: force 20.3% Step Time Lambda 162735000 3254700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88019e+03 1.20537e+04 1.69038e+01 6.10093e+01 -8.94492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.50808e+04 -1.24094e+05 3.02605e+04 -9.38332e+04 Temperature Pressure (bar) Constr. rmsd 2.96375e+02 -1.62698e+01 1.93722e-04 DD step 162739999 load imb.: force 23.4% Step Time Lambda 162740000 3254800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06047e+03 1.18044e+04 2.64533e+01 4.39969e+01 -8.95252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40589e+04 -1.48606e+04 -1.23509e+05 3.04990e+04 -9.30104e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 -6.05135e+01 1.86320e-04 DD step 162744999 load imb.: force 25.5% Step Time Lambda 162745000 3254900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01265e+03 1.20592e+04 1.41561e+01 6.37438e+01 -8.95215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39840e+04 -1.51091e+04 -1.23465e+05 3.05453e+04 -9.29194e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -4.70432e+01 1.93938e-04 DD step 162749999 load imb.: force 23.4% Step Time Lambda 162750000 3255000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89053e+03 1.20269e+04 1.79306e+01 6.35491e+01 -8.89990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42292e+04 -1.50830e+04 -1.23312e+05 3.07655e+04 -9.25468e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 2.81099e+01 2.02268e-04 DD step 162754999 load imb.: force 23.7% Step Time Lambda 162755000 3255100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07907e+03 1.17996e+04 2.27056e+01 8.92561e+01 -8.98933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38172e+04 -1.50230e+04 -1.23743e+05 3.07368e+04 -9.30061e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 6.48872e+01 1.92144e-04 DD step 162759999 load imb.: force 22.7% Step Time Lambda 162760000 3255200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12417e+03 1.19936e+04 1.53116e+01 5.27676e+01 -8.95228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39782e+04 -1.51204e+04 -1.23435e+05 3.05535e+04 -9.28820e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 3.00101e+01 1.92564e-04 DD step 162764999 load imb.: force 22.4% Step Time Lambda 162765000 3255300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00434e+03 1.20068e+04 1.84789e+01 7.35842e+01 -8.92978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43886e+04 -1.50857e+04 -1.23669e+05 3.06740e+04 -9.29949e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 3.51722e+00 1.99032e-04 DD step 162769999 load imb.: force 22.6% Step Time Lambda 162770000 3255400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96076e+03 1.19007e+04 1.95573e+01 4.18349e+01 -8.92369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44443e+04 -1.50571e+04 -1.23815e+05 3.10780e+04 -9.27374e+04 Temperature Pressure (bar) Constr. rmsd 3.04381e+02 1.16897e+02 1.97567e-04 DD step 162774999 load imb.: force 20.3% Step Time Lambda 162775000 3255500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08302e+03 1.17763e+04 2.19794e+01 6.47058e+01 -8.92858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35915e+04 -1.49664e+04 -1.22898e+05 3.03010e+04 -9.25967e+04 Temperature Pressure (bar) Constr. rmsd 2.96771e+02 3.18013e+01 1.90752e-04 Writing checkpoint, step 162779390 at Tue Apr 7 10:51:06 2015 DD step 162779999 load imb.: force 20.2% Step Time Lambda 162780000 3255600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93645e+03 1.21910e+04 1.08483e+01 6.32239e+01 -8.88517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40420e+04 -1.51832e+04 -1.22875e+05 3.03538e+04 -9.25215e+04 Temperature Pressure (bar) Constr. rmsd 2.97289e+02 -1.36080e+02 1.86601e-04 DD step 162784999 load imb.: force 24.3% Step Time Lambda 162785000 3255700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11290e+03 1.18098e+04 1.32657e+01 6.06380e+01 -8.93952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41552e+04 -1.50069e+04 -1.23561e+05 3.01663e+04 -9.33944e+04 Temperature Pressure (bar) Constr. rmsd 2.95452e+02 -5.54282e+01 1.90443e-04 DD step 162789999 load imb.: force 23.2% Step Time Lambda 162790000 3255800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11808e+03 1.20423e+04 1.96403e+01 6.94778e+01 -8.90877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42659e+04 -1.50608e+04 -1.23165e+05 3.09997e+04 -9.21652e+04 Temperature Pressure (bar) Constr. rmsd 3.03615e+02 -7.12218e+01 2.01725e-04 DD step 162794999 load imb.: force 23.9% Step Time Lambda 162795000 3255900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12776e+03 1.17452e+04 1.02667e+01 6.52597e+01 -8.87933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41739e+04 -1.50469e+04 -1.23066e+05 3.10355e+04 -9.20302e+04 Temperature Pressure (bar) Constr. rmsd 3.03965e+02 -1.95051e+00 2.03445e-04 DD step 162799999 load imb.: force 20.7% Step Time Lambda 162800000 3256000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93523e+03 1.20109e+04 2.82839e+01 5.58638e+01 -8.91970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36115e+04 -1.49356e+04 -1.22714e+05 3.10638e+04 -9.16499e+04 Temperature Pressure (bar) Constr. rmsd 3.04242e+02 -8.25301e+00 2.00986e-04 DD step 162804999 load imb.: force 20.7% Step Time Lambda 162805000 3256100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94313e+03 1.16281e+04 2.04402e+01 6.74744e+01 -8.88217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32738e+04 -1.47967e+04 -1.22233e+05 3.02663e+04 -9.19668e+04 Temperature Pressure (bar) Constr. rmsd 2.96432e+02 2.69691e+01 1.91151e-04 DD step 162809999 load imb.: force 22.1% Step Time Lambda 162810000 3256200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03848e+03 1.22322e+04 2.13363e+01 6.46607e+01 -8.94757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41477e+04 -1.52059e+04 -1.23473e+05 3.08904e+04 -9.25822e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 -5.80320e+01 2.00153e-04 DD step 162814999 load imb.: force 21.4% Step Time Lambda 162815000 3256300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01184e+03 1.18118e+04 2.05037e+01 7.38919e+01 -8.92974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35953e+04 -1.48289e+04 -1.22803e+05 3.10064e+04 -9.17970e+04 Temperature Pressure (bar) Constr. rmsd 3.03680e+02 8.04282e+01 1.95712e-04 DD step 162819999 load imb.: force 21.7% Step Time Lambda 162820000 3256400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10507e+03 1.19412e+04 1.88090e+01 5.54282e+01 -8.92673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38342e+04 -1.50289e+04 -1.23010e+05 3.06887e+04 -9.23212e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 3.82795e+01 1.98422e-04 DD step 162824999 load imb.: force 24.6% Step Time Lambda 162825000 3256500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95083e+03 1.19029e+04 1.89989e+01 4.72544e+01 -8.93119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42117e+04 -1.50572e+04 -1.23661e+05 3.08303e+04 -9.28306e+04 Temperature Pressure (bar) Constr. rmsd 3.01955e+02 4.14803e+01 1.93839e-04 DD step 162829999 load imb.: force 19.1% Step Time Lambda 162830000 3256600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06467e+03 1.17995e+04 2.13926e+01 7.94771e+01 -8.96902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34617e+04 -1.50138e+04 -1.23201e+05 3.11048e+04 -9.20959e+04 Temperature Pressure (bar) Constr. rmsd 3.04644e+02 1.91280e+01 2.02761e-04 DD step 162834999 load imb.: force 24.4% Step Time Lambda 162835000 3256700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27844e+03 1.18941e+04 1.33267e+01 7.15624e+01 -8.91534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38063e+04 -1.51047e+04 -1.22807e+05 3.03948e+04 -9.24122e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 -7.43458e+01 1.92424e-04 DD step 162839999 load imb.: force 21.5% Step Time Lambda 162840000 3256800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08379e+03 1.18642e+04 2.23382e+01 5.57414e+01 -8.91023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38832e+04 -1.51292e+04 -1.23089e+05 3.09398e+04 -9.21489e+04 Temperature Pressure (bar) Constr. rmsd 3.03027e+02 -1.06213e+01 1.98012e-04 DD step 162844999 load imb.: force 23.5% Step Time Lambda 162845000 3256900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18584e+03 1.20603e+04 1.12556e+01 6.94010e+01 -8.88300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34490e+04 -1.49748e+04 -1.21927e+05 3.04144e+04 -9.15127e+04 Temperature Pressure (bar) Constr. rmsd 2.97882e+02 2.10556e+01 1.84496e-04 DD step 162849999 load imb.: force 22.7% Step Time Lambda 162850000 3257000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89924e+03 1.16513e+04 1.36869e+01 5.25749e+01 -8.91524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35033e+04 -1.50117e+04 -1.23051e+05 3.06824e+04 -9.23682e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 -1.84455e+01 1.92952e-04 DD step 162854999 load imb.: force 22.0% Step Time Lambda 162855000 3257100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98987e+03 1.21212e+04 1.84574e+01 5.82778e+01 -8.89031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39108e+04 -1.51081e+04 -1.22734e+05 3.06599e+04 -9.20744e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 -4.41923e+01 1.99488e-04 DD step 162859999 load imb.: force 20.2% Step Time Lambda 162860000 3257200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20366e+03 1.17119e+04 9.39401e+00 5.98114e+01 -8.89042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35136e+04 -1.49385e+04 -1.22372e+05 3.04508e+04 -9.19207e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 1.08901e+02 1.88557e-04 DD step 162864999 load imb.: force 19.8% Step Time Lambda 162865000 3257300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10681e+03 1.17759e+04 2.27503e+01 6.42047e+01 -8.93630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44824e+04 -1.50682e+04 -1.23944e+05 3.04273e+04 -9.35166e+04 Temperature Pressure (bar) Constr. rmsd 2.98008e+02 -5.62273e+01 1.99704e-04 DD step 162869999 load imb.: force 22.1% Step Time Lambda 162870000 3257400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11482e+03 1.18686e+04 2.08171e+01 4.36985e+01 -8.93343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41427e+04 -1.51426e+04 -1.23572e+05 3.06133e+04 -9.29583e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 2.97536e+01 2.01805e-04 DD step 162874999 load imb.: force 22.3% Step Time Lambda 162875000 3257500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13022e+03 1.19729e+04 1.31585e+01 5.12303e+01 -8.92279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35883e+04 -1.51406e+04 -1.22789e+05 3.01912e+04 -9.25980e+04 Temperature Pressure (bar) Constr. rmsd 2.95696e+02 -6.56319e+01 1.90292e-04 DD step 162879999 load imb.: force 22.0% Step Time Lambda 162880000 3257600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00206e+03 1.18183e+04 2.63032e+01 5.99339e+01 -8.92156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39661e+04 -1.49330e+04 -1.23208e+05 3.07203e+04 -9.24879e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 1.14652e+02 1.92417e-04 DD step 162884999 load imb.: force 20.3% Step Time Lambda 162885000 3257700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01392e+03 1.17201e+04 2.35871e+01 6.02508e+01 -8.90906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35949e+04 -1.48911e+04 -1.22759e+05 3.08749e+04 -9.18837e+04 Temperature Pressure (bar) Constr. rmsd 3.02392e+02 5.58431e+01 1.98553e-04 DD step 162889999 load imb.: force 22.0% Step Time Lambda 162890000 3257800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16652e+03 1.22250e+04 2.00801e+01 7.18969e+01 -8.93862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41687e+04 -1.52557e+04 -1.23327e+05 3.08164e+04 -9.25107e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 -1.81006e+02 2.06761e-04 DD step 162894999 load imb.: force 21.2% Step Time Lambda 162895000 3257900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80933e+03 1.18673e+04 1.88120e+01 4.61578e+01 -8.88027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35860e+04 -1.49116e+04 -1.22559e+05 3.09063e+04 -9.16524e+04 Temperature Pressure (bar) Constr. rmsd 3.02700e+02 -2.54571e+01 1.91170e-04 DD step 162899999 load imb.: force 22.2% Step Time Lambda 162900000 3258000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00395e+03 1.20233e+04 2.11915e+01 5.83678e+01 -8.85918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47933e+04 -1.51887e+04 -1.23467e+05 3.09404e+04 -9.25265e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 3.29719e+01 2.11880e-04 DD step 162904999 load imb.: force 25.2% Step Time Lambda 162905000 3258100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99413e+03 1.19497e+04 2.05264e+01 6.89665e+01 -8.95692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41464e+04 -1.51142e+04 -1.23797e+05 3.06355e+04 -9.31610e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 -8.80841e+01 2.10773e-04 DD step 162909999 load imb.: force 21.8% Step Time Lambda 162910000 3258200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22053e+03 1.18647e+04 2.69304e+01 4.93383e+01 -8.94516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35311e+04 -1.51232e+04 -1.22944e+05 3.07554e+04 -9.21890e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -4.31327e+01 1.99657e-04 DD step 162914999 load imb.: force 22.9% Step Time Lambda 162915000 3258300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87946e+03 1.19654e+04 2.16140e+01 5.18145e+01 -8.91480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43520e+04 -1.49496e+04 -1.23531e+05 3.11859e+04 -9.23455e+04 Temperature Pressure (bar) Constr. rmsd 3.05438e+02 -8.51676e+00 2.04963e-04 DD step 162919999 load imb.: force 21.8% Step Time Lambda 162920000 3258400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19046e+03 1.19680e+04 3.71133e+01 7.75780e+01 -8.88977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45474e+04 -1.50771e+04 -1.23249e+05 3.04610e+04 -9.27880e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 7.84374e+01 1.93415e-04 DD step 162924999 load imb.: force 22.7% Step Time Lambda 162925000 3258500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05866e+03 1.20611e+04 3.50899e+01 7.81482e+01 -8.95625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42662e+04 -1.51229e+04 -1.23719e+05 3.09794e+04 -9.27392e+04 Temperature Pressure (bar) Constr. rmsd 3.03416e+02 -6.11363e+01 1.95476e-04 DD step 162929999 load imb.: force 21.4% Step Time Lambda 162930000 3258600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02935e+03 1.19584e+04 1.24544e+01 6.72018e+01 -8.92696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36807e+04 -1.49863e+04 -1.22869e+05 3.12713e+04 -9.15979e+04 Temperature Pressure (bar) Constr. rmsd 3.06274e+02 -1.08009e+01 1.97733e-04 DD step 162934999 load imb.: force 19.7% Step Time Lambda 162935000 3258700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02386e+03 1.20253e+04 1.68398e+01 4.88049e+01 -8.94639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40340e+04 -1.51476e+04 -1.23531e+05 3.08848e+04 -9.26458e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 -7.68578e+01 1.83474e-04 DD step 162939999 load imb.: force 23.5% Step Time Lambda 162940000 3258800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22708e+03 1.19023e+04 1.71410e+01 5.12545e+01 -8.98841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37457e+04 -1.50538e+04 -1.23486e+05 3.05059e+04 -9.29799e+04 Temperature Pressure (bar) Constr. rmsd 2.98778e+02 -5.18569e+01 2.02113e-04 DD step 162944999 load imb.: force 23.0% Step Time Lambda 162945000 3258900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94310e+03 1.18263e+04 2.17055e+01 4.52453e+01 -8.90005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35706e+04 -1.49803e+04 -1.22715e+05 3.04069e+04 -9.23081e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 1.45540e+02 1.92817e-04 DD step 162949999 load imb.: force 20.9% Step Time Lambda 162950000 3259000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14170e+03 1.19721e+04 2.55980e+01 6.86528e+01 -8.94704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39569e+04 -1.50029e+04 -1.23222e+05 3.10831e+04 -9.21390e+04 Temperature Pressure (bar) Constr. rmsd 3.04431e+02 -5.89609e+01 2.02478e-04 DD step 162954999 load imb.: force 21.4% Step Time Lambda 162955000 3259100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10693e+03 1.21302e+04 3.20038e+01 5.64482e+01 -8.88620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.51953e+04 -1.22879e+05 3.04454e+04 -9.24338e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 -9.11479e+01 2.02408e-04 DD step 162959999 load imb.: force 24.6% Step Time Lambda 162960000 3259200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25606e+03 1.16601e+04 1.13792e+01 7.58831e+01 -8.94525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35215e+04 -1.49731e+04 -1.22944e+05 3.04925e+04 -9.24511e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 -1.21671e+02 1.99695e-04 DD step 162964999 load imb.: force 22.2% Step Time Lambda 162965000 3259300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26914e+03 1.18400e+04 1.98076e+01 7.26945e+01 -8.94718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36998e+04 -1.49900e+04 -1.22960e+05 3.09558e+04 -9.20042e+04 Temperature Pressure (bar) Constr. rmsd 3.03185e+02 7.81187e+01 2.07897e-04 DD step 162969999 load imb.: force 20.9% Step Time Lambda 162970000 3259400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91935e+03 1.19183e+04 9.72663e+00 8.09958e+01 -8.96641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35957e+04 -1.49894e+04 -1.23321e+05 3.06263e+04 -9.26945e+04 Temperature Pressure (bar) Constr. rmsd 2.99957e+02 9.07648e+01 2.05258e-04 DD step 162974999 load imb.: force 22.2% Step Time Lambda 162975000 3259500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91958e+03 1.17836e+04 1.56481e+01 5.28097e+01 -8.91732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38250e+04 -1.48640e+04 -1.23091e+05 3.05859e+04 -9.25047e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -7.67528e+00 1.91639e-04 DD step 162979999 load imb.: force 21.0% Step Time Lambda 162980000 3259600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78157e+03 1.19722e+04 1.96431e+01 6.25255e+01 -8.88339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43341e+04 -1.49410e+04 -1.23273e+05 3.05876e+04 -9.26856e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 6.14140e+01 1.90331e-04 DD step 162984999 load imb.: force 20.5% Step Time Lambda 162985000 3259700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14437e+03 1.16186e+04 1.91586e+01 5.60694e+01 -8.95344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34789e+04 -1.48984e+04 -1.23073e+05 3.08812e+04 -9.21923e+04 Temperature Pressure (bar) Constr. rmsd 3.02453e+02 6.52688e+01 1.91180e-04 DD step 162989999 load imb.: force 20.9% Step Time Lambda 162990000 3259800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15833e+03 1.17308e+04 1.94852e+01 6.86176e+01 -8.96946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37281e+04 -1.50865e+04 -1.23532e+05 3.07067e+04 -9.28252e+04 Temperature Pressure (bar) Constr. rmsd 3.00745e+02 5.57819e+01 1.91986e-04 DD step 162994999 load imb.: force 20.4% Step Time Lambda 162995000 3259900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97126e+03 1.20601e+04 1.21636e+01 9.81199e+01 -8.92894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.51206e+04 -1.23503e+05 3.09944e+04 -9.25091e+04 Temperature Pressure (bar) Constr. rmsd 3.03562e+02 -6.87789e+00 2.02797e-04 DD step 162999999 load imb.: force 20.1% Step Time Lambda 163000000 3260000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90189e+03 1.20398e+04 1.19566e+01 5.13293e+01 -8.94363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41888e+04 -1.49470e+04 -1.23567e+05 3.03218e+04 -9.32453e+04 Temperature Pressure (bar) Constr. rmsd 2.96975e+02 2.57990e+01 1.86971e-04 DD step 163004999 load imb.: force 21.4% Step Time Lambda 163005000 3260100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17732e+03 1.20530e+04 2.13084e+01 5.44317e+01 -8.97697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42268e+04 -1.50964e+04 -1.23787e+05 3.09318e+04 -9.28550e+04 Temperature Pressure (bar) Constr. rmsd 3.02949e+02 6.47345e+01 2.00982e-04 DD step 163009999 load imb.: force 22.1% Step Time Lambda 163010000 3260200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96316e+03 1.19613e+04 1.54738e+01 7.17686e+01 -8.94245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35556e+04 -1.50011e+04 -1.22969e+05 3.12515e+04 -9.17179e+04 Temperature Pressure (bar) Constr. rmsd 3.06080e+02 -7.36434e+01 1.91300e-04 DD step 163014999 load imb.: force 20.5% Step Time Lambda 163015000 3260300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00312e+03 1.20912e+04 2.49885e+01 5.37554e+01 -8.93035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39749e+04 -1.51678e+04 -1.23273e+05 3.06237e+04 -9.26494e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 3.83265e+01 2.11716e-04 DD step 163019999 load imb.: force 24.4% Step Time Lambda 163020000 3260400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93813e+03 1.19645e+04 1.67324e+01 5.60689e+01 -8.90106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35062e+04 -1.49867e+04 -1.22528e+05 3.07885e+04 -9.17396e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 -2.65993e+01 2.00177e-04 DD step 163024999 load imb.: force 23.7% Step Time Lambda 163025000 3260500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01826e+03 1.19397e+04 2.56951e+01 4.81457e+01 -8.93942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43820e+04 -1.50472e+04 -1.23792e+05 3.02830e+04 -9.35086e+04 Temperature Pressure (bar) Constr. rmsd 2.96595e+02 -5.87299e+01 1.87287e-04 DD step 163029999 load imb.: force 21.4% Step Time Lambda 163030000 3260600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20989e+03 1.18830e+04 1.48246e+01 5.92372e+01 -8.92200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36230e+04 -1.51370e+04 -1.22813e+05 3.07238e+04 -9.20891e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 -1.36327e+02 1.85794e-04 DD step 163034999 load imb.: force 23.3% Step Time Lambda 163035000 3260700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86739e+03 1.17957e+04 1.84694e+01 6.63727e+01 -8.95036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40540e+04 -1.49652e+04 -1.23775e+05 3.08057e+04 -9.29693e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 7.98768e+00 2.21402e-04 DD step 163039999 load imb.: force 22.2% Step Time Lambda 163040000 3260800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03493e+03 1.21930e+04 2.04811e+01 5.51199e+01 -8.94977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43341e+04 -1.51233e+04 -1.23652e+05 3.08267e+04 -9.28249e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 -5.38560e+01 2.12224e-04 DD step 163044999 load imb.: force 19.8% Step Time Lambda 163045000 3260900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11480e+03 1.20147e+04 2.70100e+01 5.90214e+01 -8.94628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39744e+04 -1.49975e+04 -1.23219e+05 3.02301e+04 -9.29891e+04 Temperature Pressure (bar) Constr. rmsd 2.96076e+02 1.15924e+01 2.00324e-04 DD step 163049999 load imb.: force 20.4% Step Time Lambda 163050000 3261000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01650e+03 1.17303e+04 1.15436e+01 7.31865e+01 -8.95047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30675e+04 -1.48098e+04 -1.22550e+05 3.04833e+04 -9.20671e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 6.67865e+00 1.94572e-04 DD step 163054999 load imb.: force 21.4% Step Time Lambda 163055000 3261100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04773e+03 1.17138e+04 2.35999e+01 3.69898e+01 -8.96436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32847e+04 -1.50100e+04 -1.23116e+05 3.05094e+04 -9.26068e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 -9.97992e+01 1.88061e-04 DD step 163059999 load imb.: force 21.3% Step Time Lambda 163060000 3261200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99333e+03 1.17727e+04 2.20338e+01 5.85991e+01 -8.92231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38181e+04 -1.49830e+04 -1.23178e+05 3.10896e+04 -9.20879e+04 Temperature Pressure (bar) Constr. rmsd 3.04495e+02 -2.56117e+01 2.04643e-04 DD step 163064999 load imb.: force 21.4% Step Time Lambda 163065000 3261300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00474e+03 1.19348e+04 3.11697e+01 6.49898e+01 -8.91472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42803e+04 -1.51359e+04 -1.23528e+05 3.03021e+04 -9.32256e+04 Temperature Pressure (bar) Constr. rmsd 2.96782e+02 -3.93238e+01 1.90946e-04 DD step 163069999 load imb.: force 20.5% Step Time Lambda 163070000 3261400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10683e+03 1.18064e+04 2.60733e+01 3.87831e+01 -8.90534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45396e+04 -1.50289e+04 -1.23644e+05 3.04540e+04 -9.31898e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 3.32409e+01 2.06496e-04 DD step 163074999 load imb.: force 21.1% Step Time Lambda 163075000 3261500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08850e+03 1.18571e+04 1.04548e+01 5.75961e+01 -8.96058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39748e+04 -1.49011e+04 -1.23468e+05 3.09037e+04 -9.25643e+04 Temperature Pressure (bar) Constr. rmsd 3.02674e+02 -1.59473e+01 1.95614e-04 DD step 163079999 load imb.: force 23.3% Step Time Lambda 163080000 3261600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08686e+03 1.18698e+04 1.34552e+01 5.11682e+01 -8.92504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41664e+04 -1.51744e+04 -1.23570e+05 3.08263e+04 -9.27437e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 7.45867e+01 1.95964e-04 DD step 163084999 load imb.: force 23.0% Step Time Lambda 163085000 3261700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97927e+03 1.19302e+04 1.39626e+01 4.36299e+01 -8.96963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35497e+04 -1.50770e+04 -1.23356e+05 3.07013e+04 -9.26546e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -4.82773e+01 1.89344e-04 DD step 163089999 load imb.: force 20.7% Step Time Lambda 163090000 3261800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07553e+03 1.18643e+04 1.36024e+01 6.14969e+01 -8.93704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37787e+04 -1.50027e+04 -1.23137e+05 3.06820e+04 -9.24549e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 -4.97766e+01 2.08947e-04 DD step 163094999 load imb.: force 23.2% Step Time Lambda 163095000 3261900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01866e+03 1.18706e+04 1.66656e+01 5.29197e+01 -8.96390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40192e+04 -1.50352e+04 -1.23734e+05 3.04349e+04 -9.32996e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 5.97766e+01 1.93290e-04 DD step 163099999 load imb.: force 23.1% Step Time Lambda 163100000 3262000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07746e+03 1.18378e+04 1.83352e+01 4.65977e+01 -8.94815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40071e+04 -1.49495e+04 -1.23458e+05 3.03696e+04 -9.30883e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 -3.60404e+01 1.95558e-04 DD step 163104999 load imb.: force 24.0% Step Time Lambda 163105000 3262100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10708e+03 1.20191e+04 1.42244e+01 6.32764e+01 -8.96760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43506e+04 -1.51204e+04 -1.23943e+05 3.10082e+04 -9.29352e+04 Temperature Pressure (bar) Constr. rmsd 3.03698e+02 2.15627e+00 2.10754e-04 DD step 163109999 load imb.: force 22.6% Step Time Lambda 163110000 3262200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88572e+03 1.18834e+04 2.20426e+01 5.86518e+01 -8.91634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41645e+04 -1.49333e+04 -1.23411e+05 3.04093e+04 -9.30021e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 7.35770e+01 1.90045e-04 DD step 163114999 load imb.: force 19.2% Step Time Lambda 163115000 3262300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99130e+03 1.18968e+04 2.28288e+01 6.49959e+01 -8.90413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41963e+04 -1.50165e+04 -1.23278e+05 3.03124e+04 -9.29658e+04 Temperature Pressure (bar) Constr. rmsd 2.96883e+02 -2.08795e+01 2.05216e-04 DD step 163119999 load imb.: force 23.5% Step Time Lambda 163120000 3262400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96676e+03 1.19763e+04 1.54585e+01 4.90341e+01 -8.92606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40375e+04 -1.49933e+04 -1.23284e+05 3.06447e+04 -9.26392e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -3.60284e+01 2.00038e-04 DD step 163124999 load imb.: force 22.7% Step Time Lambda 163125000 3262500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04224e+03 1.21479e+04 1.82675e+01 4.95319e+01 -8.94129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.51349e+04 -1.23574e+05 3.01532e+04 -9.34213e+04 Temperature Pressure (bar) Constr. rmsd 2.95323e+02 -4.95380e+01 1.95588e-04 DD step 163129999 load imb.: force 21.2% Step Time Lambda 163130000 3262600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08566e+03 1.21646e+04 1.51154e+01 5.97330e+01 -8.90761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42269e+04 -1.50786e+04 -1.23056e+05 3.07363e+04 -9.23202e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 -1.11187e+02 1.93471e-04 DD step 163134999 load imb.: force 22.2% Step Time Lambda 163135000 3262700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89491e+03 1.20411e+04 1.21056e+01 7.29946e+01 -8.93121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47285e+04 -1.48898e+04 -1.23909e+05 3.07358e+04 -9.31735e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 7.21216e+01 1.97180e-04 DD step 163139999 load imb.: force 21.9% Step Time Lambda 163140000 3262800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93380e+03 1.20499e+04 2.61689e+01 7.30311e+01 -8.88979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34487e+04 -1.50491e+04 -1.22313e+05 3.04257e+04 -9.18872e+04 Temperature Pressure (bar) Constr. rmsd 2.97992e+02 -4.87802e+01 1.90918e-04 DD step 163144999 load imb.: force 23.8% Step Time Lambda 163145000 3262900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16856e+03 1.19487e+04 1.01756e+01 5.59054e+01 -8.92112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45110e+04 -1.50858e+04 -1.23625e+05 3.05417e+04 -9.30830e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 -4.12187e+01 1.88508e-04 DD step 163149999 load imb.: force 20.3% Step Time Lambda 163150000 3263000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96855e+03 1.18871e+04 1.96811e+01 4.73001e+01 -8.94821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35309e+04 -1.49310e+04 -1.23021e+05 3.08877e+04 -9.21337e+04 Temperature Pressure (bar) Constr. rmsd 3.02517e+02 -5.97099e+01 1.94891e-04 DD step 163154999 load imb.: force 22.0% Step Time Lambda 163155000 3263100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97127e+03 1.20738e+04 1.88460e+01 4.54861e+01 -8.94642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41606e+04 -1.50576e+04 -1.23573e+05 3.02791e+04 -9.32939e+04 Temperature Pressure (bar) Constr. rmsd 2.96557e+02 1.50280e+01 1.92498e-04 DD step 163159999 load imb.: force 25.2% Step Time Lambda 163160000 3263200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94438e+03 1.20708e+04 1.96012e+01 5.59125e+01 -8.93143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45346e+04 -1.50636e+04 -1.23822e+05 3.08157e+04 -9.30061e+04 Temperature Pressure (bar) Constr. rmsd 3.01812e+02 5.90729e+01 1.99653e-04 DD step 163164999 load imb.: force 20.8% Step Time Lambda 163165000 3263300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33946e+03 1.21503e+04 1.15285e+01 4.93335e+01 -8.97092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.52511e+04 -1.23664e+05 3.04999e+04 -9.31642e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 9.70980e-01 1.86635e-04 DD step 163169999 load imb.: force 19.6% Step Time Lambda 163170000 3263400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01827e+03 1.19978e+04 2.06828e+01 7.52264e+01 -8.93765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42290e+04 -1.49962e+04 -1.23490e+05 3.08774e+04 -9.26122e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 3.32953e+00 2.04872e-04 DD step 163174999 load imb.: force 22.0% Step Time Lambda 163175000 3263500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90162e+03 1.20383e+04 1.63221e+01 4.39844e+01 -8.87761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48064e+04 -1.50941e+04 -1.23676e+05 3.02971e+04 -9.33792e+04 Temperature Pressure (bar) Constr. rmsd 2.96733e+02 4.67276e+01 1.96195e-04 DD step 163179999 load imb.: force 19.5% Step Time Lambda 163180000 3263600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97938e+03 1.18715e+04 1.89522e+01 8.64127e+01 -8.93497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31491e+04 -1.49751e+04 -1.22518e+05 3.07259e+04 -9.17918e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 -1.38827e+01 1.96950e-04 DD step 163184999 load imb.: force 22.9% Step Time Lambda 163185000 3263700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18165e+03 1.17707e+04 1.19897e+01 5.88306e+01 -8.92613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36192e+04 -1.49387e+04 -1.22796e+05 3.07900e+04 -9.20060e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 6.67402e+00 1.96618e-04 DD step 163189999 load imb.: force 23.5% Step Time Lambda 163190000 3263800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00818e+03 1.19340e+04 2.70771e+01 4.44358e+01 -8.91940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43046e+04 -1.49818e+04 -1.23467e+05 3.01205e+04 -9.33462e+04 Temperature Pressure (bar) Constr. rmsd 2.95004e+02 -6.73342e+01 1.78686e-04 DD step 163194999 load imb.: force 19.3% Step Time Lambda 163195000 3263900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02784e+03 1.20159e+04 1.60002e+01 7.61958e+01 -8.92205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36940e+04 -1.50676e+04 -1.22846e+05 3.10262e+04 -9.18200e+04 Temperature Pressure (bar) Constr. rmsd 3.03874e+02 3.04843e+01 1.99567e-04 DD step 163199999 load imb.: force 20.2% Step Time Lambda 163200000 3264000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01561e+03 1.18354e+04 1.25825e+01 7.24681e+01 -8.93060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32122e+04 -1.49320e+04 -1.22514e+05 3.09084e+04 -9.16058e+04 Temperature Pressure (bar) Constr. rmsd 3.02720e+02 -9.84767e+01 2.01502e-04 DD step 163204999 load imb.: force 20.2% Step Time Lambda 163205000 3264100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27239e+03 1.21089e+04 2.81218e+01 7.13869e+01 -8.95465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40043e+04 -1.51674e+04 -1.23237e+05 3.07577e+04 -9.24798e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 1.50682e+00 2.01363e-04 DD step 163209999 load imb.: force 23.5% Step Time Lambda 163210000 3264200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97886e+03 1.18680e+04 1.71420e+01 6.69926e+01 -8.92712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41065e+04 -1.50530e+04 -1.23500e+05 3.08447e+04 -9.26551e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 -3.58511e+01 2.01126e-04 DD step 163214999 load imb.: force 24.2% Step Time Lambda 163215000 3264300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25555e+03 1.19061e+04 1.38926e+01 4.96568e+01 -8.94514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35826e+04 -1.50481e+04 -1.22857e+05 3.08329e+04 -9.20239e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 -3.78625e+01 1.84108e-04 DD step 163219999 load imb.: force 22.6% Step Time Lambda 163220000 3264400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19346e+03 1.20054e+04 2.14269e+01 4.58963e+01 -8.89002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39814e+04 -1.50758e+04 -1.22691e+05 3.07278e+04 -9.19635e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 3.50704e+01 1.96136e-04 DD step 163224999 load imb.: force 20.6% Step Time Lambda 163225000 3264500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05822e+03 1.17904e+04 1.30923e+01 5.79333e+01 -8.98337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34535e+04 -1.49624e+04 -1.23330e+05 3.08892e+04 -9.24408e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 3.33883e+01 1.96493e-04 DD step 163229999 load imb.: force 20.3% Step Time Lambda 163230000 3264600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16873e+03 1.21152e+04 2.80485e+01 5.87913e+01 -8.92322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42296e+04 -1.52401e+04 -1.23331e+05 3.04958e+04 -9.28353e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 4.21312e+01 1.90089e-04 DD step 163234999 load imb.: force 22.3% Step Time Lambda 163235000 3264700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14628e+03 1.19425e+04 1.32971e+01 8.95769e+01 -8.90420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41128e+04 -1.53118e+04 -1.23275e+05 3.07814e+04 -9.24937e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 1.89208e+00 1.99837e-04 Writing checkpoint, step 163235810 at Tue Apr 7 11:06:06 2015 DD step 163239999 load imb.: force 22.3% Step Time Lambda 163240000 3264800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16891e+03 1.16508e+04 2.45609e+01 7.82957e+01 -8.89972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35136e+04 -1.49059e+04 -1.22494e+05 3.08651e+04 -9.16290e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 -4.53860e+00 1.92520e-04 DD step 163244999 load imb.: force 21.5% Step Time Lambda 163245000 3264900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20276e+03 1.18848e+04 3.09259e+01 5.03146e+01 -8.90116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45654e+04 -1.50948e+04 -1.23503e+05 3.08867e+04 -9.26164e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 -1.95726e+01 1.94389e-04 DD step 163249999 load imb.: force 20.4% Step Time Lambda 163250000 3265000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08206e+03 1.20051e+04 3.18348e+01 5.80199e+01 -8.93841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38086e+04 -1.50515e+04 -1.23067e+05 3.05445e+04 -9.25227e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 7.09308e-01 1.91044e-04 DD step 163254999 load imb.: force 21.1% Step Time Lambda 163255000 3265100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00736e+03 1.19213e+04 1.96523e+01 6.01709e+01 -8.91084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33025e+04 -1.49730e+04 -1.22375e+05 3.00535e+04 -9.23219e+04 Temperature Pressure (bar) Constr. rmsd 2.94348e+02 -5.20096e+01 1.87076e-04 DD step 163259999 load imb.: force 23.2% Step Time Lambda 163260000 3265200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25005e+03 1.18147e+04 2.03467e+01 6.07373e+01 -8.91515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39254e+04 -1.49945e+04 -1.22926e+05 3.08399e+04 -9.20857e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 1.32693e+01 1.94206e-04 DD step 163264999 load imb.: force 21.7% Step Time Lambda 163265000 3265300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18742e+03 1.17153e+04 2.47414e+01 6.27293e+01 -8.92320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41116e+04 -1.50994e+04 -1.23453e+05 3.04234e+04 -9.30293e+04 Temperature Pressure (bar) Constr. rmsd 2.97971e+02 4.50794e+01 1.94558e-04 DD step 163269999 load imb.: force 21.0% Step Time Lambda 163270000 3265400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99953e+03 1.18118e+04 1.57213e+01 5.73285e+01 -8.88955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39391e+04 -1.50237e+04 -1.22974e+05 3.03722e+04 -9.26017e+04 Temperature Pressure (bar) Constr. rmsd 2.97469e+02 5.50291e+01 1.89426e-04 DD step 163274999 load imb.: force 23.4% Step Time Lambda 163275000 3265500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08033e+03 1.18801e+04 1.11794e+01 5.72695e+01 -8.95965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37844e+04 -1.50002e+04 -1.23352e+05 3.02150e+04 -9.31372e+04 Temperature Pressure (bar) Constr. rmsd 2.95929e+02 9.49174e+00 1.95226e-04 DD step 163279999 load imb.: force 20.6% Step Time Lambda 163280000 3265600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99570e+03 1.20470e+04 2.99937e+01 5.62524e+01 -8.95090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.51494e+04 -1.23530e+05 3.02003e+04 -9.33293e+04 Temperature Pressure (bar) Constr. rmsd 2.95785e+02 -5.08354e+01 2.00252e-04 DD step 163284999 load imb.: force 21.6% Step Time Lambda 163285000 3265700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09235e+03 1.20914e+04 2.30753e+01 6.04638e+01 -8.96149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36874e+04 -1.50712e+04 -1.23106e+05 3.11704e+04 -9.19357e+04 Temperature Pressure (bar) Constr. rmsd 3.05287e+02 -9.41157e+01 1.99365e-04 DD step 163289999 load imb.: force 20.3% Step Time Lambda 163290000 3265800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11790e+03 1.18103e+04 1.58993e+01 8.28020e+01 -8.86992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38702e+04 -1.49289e+04 -1.22471e+05 3.08853e+04 -9.15861e+04 Temperature Pressure (bar) Constr. rmsd 3.02494e+02 2.78916e+01 1.99773e-04 DD step 163294999 load imb.: force 23.3% Step Time Lambda 163295000 3265900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97200e+03 1.20082e+04 1.97940e+01 7.96215e+01 -8.96611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36399e+04 -1.49122e+04 -1.23134e+05 3.10090e+04 -9.21245e+04 Temperature Pressure (bar) Constr. rmsd 3.03706e+02 -1.33757e+02 2.14335e-04 DD step 163299999 load imb.: force 24.4% Step Time Lambda 163300000 3266000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94426e+03 1.17729e+04 1.98299e+01 4.97047e+01 -8.94418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33462e+04 -1.48745e+04 -1.22876e+05 3.06246e+04 -9.22512e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 -1.96209e+01 1.97089e-04 DD step 163304999 load imb.: force 22.1% Step Time Lambda 163305000 3266100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99624e+03 1.18477e+04 1.40069e+01 5.39363e+01 -8.88913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37325e+04 -1.50003e+04 -1.22712e+05 3.03380e+04 -9.23742e+04 Temperature Pressure (bar) Constr. rmsd 2.97134e+02 -2.26476e+01 1.95045e-04 DD step 163309999 load imb.: force 24.8% Step Time Lambda 163310000 3266200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24071e+03 1.17330e+04 1.42897e+01 6.19383e+01 -8.95532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43676e+04 -1.50588e+04 -1.23930e+05 3.08728e+04 -9.30569e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 -6.84466e+00 1.98874e-04 DD step 163314999 load imb.: force 19.2% Step Time Lambda 163315000 3266300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02195e+03 1.19248e+04 1.27390e+01 6.40451e+01 -8.91539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42563e+04 -1.50969e+04 -1.23484e+05 3.06149e+04 -9.28687e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 -1.51750e+01 1.91675e-04 DD step 163319999 load imb.: force 22.9% Step Time Lambda 163320000 3266400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92744e+03 1.18399e+04 9.42299e+00 7.40943e+01 -8.98227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35448e+04 -1.50142e+04 -1.23531e+05 3.08780e+04 -9.26529e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 -3.30858e+01 1.95968e-04 DD step 163324999 load imb.: force 22.9% Step Time Lambda 163325000 3266500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13993e+03 1.20391e+04 1.87639e+01 6.17369e+01 -8.90722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42551e+04 -1.51250e+04 -1.23193e+05 3.05764e+04 -9.26165e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 -1.20494e+01 2.01987e-04 DD step 163329999 load imb.: force 20.4% Step Time Lambda 163330000 3266600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11292e+03 1.20686e+04 2.88460e+01 4.86305e+01 -8.93820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36923e+04 -1.50850e+04 -1.22900e+05 3.07667e+04 -9.21336e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 -1.00559e+02 2.11395e-04 DD step 163334999 load imb.: force 20.6% Step Time Lambda 163335000 3266700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95814e+03 1.20499e+04 1.19222e+01 6.36047e+01 -8.89201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.51562e+04 -1.23336e+05 3.03735e+04 -9.29629e+04 Temperature Pressure (bar) Constr. rmsd 2.97481e+02 -4.09957e+01 1.85588e-04 DD step 163339999 load imb.: force 22.8% Step Time Lambda 163340000 3266800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09746e+03 1.17905e+04 2.01520e+01 4.78280e+01 -8.93960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43001e+04 -1.51246e+04 -1.23865e+05 3.09180e+04 -9.29467e+04 Temperature Pressure (bar) Constr. rmsd 3.02814e+02 -2.12978e+00 2.11478e-04 DD step 163344999 load imb.: force 19.6% Step Time Lambda 163345000 3266900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02853e+03 1.17329e+04 2.53719e+01 4.67327e+01 -8.91040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35428e+04 -1.50309e+04 -1.22844e+05 3.05777e+04 -9.22665e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -7.37550e+00 1.99752e-04 DD step 163349999 load imb.: force 21.5% Step Time Lambda 163350000 3267000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93004e+03 1.17809e+04 3.34642e+01 5.69765e+01 -8.93595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45648e+04 -1.49389e+04 -1.24062e+05 3.10115e+04 -9.30504e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 7.07578e+01 1.91047e-04 DD step 163354999 load imb.: force 21.1% Step Time Lambda 163355000 3267100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91630e+03 1.17799e+04 3.09741e+01 7.85758e+01 -8.91011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37407e+04 -1.48793e+04 -1.22915e+05 3.04237e+04 -9.24916e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 5.18276e+01 1.95893e-04 DD step 163359999 load imb.: force 21.4% Step Time Lambda 163360000 3267200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23393e+03 1.20993e+04 1.47883e+01 3.63916e+01 -8.86817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39837e+04 -1.51969e+04 -1.22478e+05 3.03454e+04 -9.21327e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 -4.85653e+01 1.94029e-04 DD step 163364999 load imb.: force 23.1% Step Time Lambda 163365000 3267300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02063e+03 1.18232e+04 1.87352e+01 4.08378e+01 -8.85553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38423e+04 -1.50084e+04 -1.22503e+05 3.08309e+04 -9.16718e+04 Temperature Pressure (bar) Constr. rmsd 3.01961e+02 3.25506e+01 1.99830e-04 DD step 163369999 load imb.: force 22.2% Step Time Lambda 163370000 3267400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01234e+03 1.18675e+04 1.17681e+01 5.96971e+01 -8.93163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38652e+04 -1.50665e+04 -1.23297e+05 3.04040e+04 -9.28928e+04 Temperature Pressure (bar) Constr. rmsd 2.97780e+02 5.44956e+00 1.90298e-04 DD step 163374999 load imb.: force 23.1% Step Time Lambda 163375000 3267500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11751e+03 1.19457e+04 2.17945e+01 4.09306e+01 -8.90779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42603e+04 -1.50236e+04 -1.23236e+05 3.01132e+04 -9.31226e+04 Temperature Pressure (bar) Constr. rmsd 2.94932e+02 5.68339e+01 1.99273e-04 DD step 163379999 load imb.: force 22.0% Step Time Lambda 163380000 3267600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04378e+03 1.21791e+04 2.64371e+01 7.02813e+01 -8.93540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39177e+04 -1.50562e+04 -1.23008e+05 3.04499e+04 -9.25584e+04 Temperature Pressure (bar) Constr. rmsd 2.98230e+02 -4.45039e+01 1.95526e-04 DD step 163384999 load imb.: force 20.2% Step Time Lambda 163385000 3267700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11687e+03 1.20959e+04 1.20778e+01 4.79217e+01 -8.93685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42688e+04 -1.51495e+04 -1.23514e+05 3.06931e+04 -9.28210e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 1.10760e+02 2.09453e-04 DD step 163389999 load imb.: force 18.1% Step Time Lambda 163390000 3267800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18961e+03 1.18791e+04 9.67027e+00 6.16609e+01 -8.97859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34879e+04 -1.50861e+04 -1.23220e+05 3.13553e+04 -9.18646e+04 Temperature Pressure (bar) Constr. rmsd 3.07097e+02 7.97507e+01 2.01339e-04 DD step 163394999 load imb.: force 23.0% Step Time Lambda 163395000 3267900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13419e+03 1.19130e+04 1.56062e+01 6.05282e+01 -8.94281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38125e+04 -1.49607e+04 -1.23078e+05 3.02141e+04 -9.28639e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 1.56745e+01 1.86067e-04 DD step 163399999 load imb.: force 20.1% Step Time Lambda 163400000 3268000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91157e+03 1.16326e+04 1.10023e+01 5.10816e+01 -8.93195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39680e+04 -1.48954e+04 -1.23577e+05 3.02360e+04 -9.33407e+04 Temperature Pressure (bar) Constr. rmsd 2.96134e+02 2.97085e+01 1.91621e-04 DD step 163404999 load imb.: force 22.8% Step Time Lambda 163405000 3268100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91398e+03 1.17665e+04 2.19931e+01 6.05323e+01 -8.90245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36104e+04 -1.48644e+04 -1.22736e+05 3.00417e+04 -9.26946e+04 Temperature Pressure (bar) Constr. rmsd 2.94231e+02 -1.97358e+01 1.98232e-04 DD step 163409999 load imb.: force 23.0% Step Time Lambda 163410000 3268200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95190e+03 1.18911e+04 3.14546e+01 5.92520e+01 -8.90151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38143e+04 -1.50252e+04 -1.22921e+05 3.08434e+04 -9.20775e+04 Temperature Pressure (bar) Constr. rmsd 3.02084e+02 4.43367e+01 1.96205e-04 DD step 163414999 load imb.: force 20.8% Step Time Lambda 163415000 3268300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88700e+03 1.17277e+04 9.06673e+00 5.27799e+01 -8.94943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37947e+04 -1.49154e+04 -1.23528e+05 3.09152e+04 -9.26127e+04 Temperature Pressure (bar) Constr. rmsd 3.02786e+02 5.86869e+01 1.91898e-04 DD step 163419999 load imb.: force 20.5% Step Time Lambda 163420000 3268400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98016e+03 1.18460e+04 9.70029e+00 5.59826e+01 -8.96628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43493e+04 -1.49450e+04 -1.24065e+05 3.05713e+04 -9.34940e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 1.80094e+01 1.87799e-04 DD step 163424999 load imb.: force 22.4% Step Time Lambda 163425000 3268500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20136e+03 1.17639e+04 2.81353e+01 7.21767e+01 -8.94616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39253e+04 -1.50479e+04 -1.23369e+05 3.11419e+04 -9.22275e+04 Temperature Pressure (bar) Constr. rmsd 3.05007e+02 -1.38552e+01 1.92929e-04 DD step 163429999 load imb.: force 22.0% Step Time Lambda 163430000 3268600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01914e+03 1.19586e+04 1.88696e+01 4.80662e+01 -8.95483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38953e+04 -1.50227e+04 -1.23422e+05 3.06415e+04 -9.27801e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 -1.31231e+00 1.91190e-04 DD step 163434999 load imb.: force 23.0% Step Time Lambda 163435000 3268700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14488e+03 1.18058e+04 1.26858e+01 5.85042e+01 -8.95773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37488e+04 -1.50607e+04 -1.23365e+05 3.08208e+04 -9.25442e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 4.63880e+01 1.90614e-04 DD step 163439999 load imb.: force 19.7% Step Time Lambda 163440000 3268800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16984e+03 1.17307e+04 1.13045e+01 6.27881e+01 -8.91605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39767e+04 -1.51328e+04 -1.23295e+05 3.09565e+04 -9.23389e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 3.10156e+01 2.13153e-04 DD step 163444999 load imb.: force 21.9% Step Time Lambda 163445000 3268900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27417e+03 1.20676e+04 1.77935e+01 4.73061e+01 -8.87935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.50684e+04 -1.22865e+05 3.09467e+04 -9.19182e+04 Temperature Pressure (bar) Constr. rmsd 3.03095e+02 9.30928e+01 2.02641e-04 DD step 163449999 load imb.: force 19.6% Step Time Lambda 163450000 3269000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11287e+03 1.16400e+04 2.75066e+01 7.18116e+01 -8.94603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31615e+04 -1.49655e+04 -1.22735e+05 3.04403e+04 -9.22948e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 3.37870e+01 2.01184e-04 DD step 163454999 load imb.: force 23.6% Step Time Lambda 163455000 3269100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10272e+03 1.19040e+04 2.02248e+01 5.63245e+01 -8.97751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39876e+04 -1.49305e+04 -1.23610e+05 3.08356e+04 -9.27743e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 -2.16528e+01 1.98300e-04 DD step 163459999 load imb.: force 20.3% Step Time Lambda 163460000 3269200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95807e+03 1.15516e+04 1.92950e+01 5.10798e+01 -8.93038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39122e+04 -1.48639e+04 -1.23500e+05 3.06869e+04 -9.28130e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 1.08748e+01 1.90643e-04 DD step 163464999 load imb.: force 21.0% Step Time Lambda 163465000 3269300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03439e+03 1.17712e+04 2.15901e+01 7.44757e+01 -8.91575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40699e+04 -1.50737e+04 -1.23399e+05 3.02993e+04 -9.31001e+04 Temperature Pressure (bar) Constr. rmsd 2.96755e+02 -7.54992e+01 1.87069e-04 DD step 163469999 load imb.: force 18.4% Step Time Lambda 163470000 3269400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20433e+03 1.18001e+04 3.38763e+01 4.08425e+01 -8.94836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38628e+04 -1.49687e+04 -1.23236e+05 3.07730e+04 -9.24631e+04 Temperature Pressure (bar) Constr. rmsd 3.01394e+02 5.13066e+01 1.93966e-04 DD step 163474999 load imb.: force 20.3% Step Time Lambda 163475000 3269500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03834e+03 1.17140e+04 2.73208e+01 5.99911e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34703e+04 -1.49972e+04 -1.22950e+05 3.08899e+04 -9.20603e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 2.39615e+01 1.92661e-04 DD step 163479999 load imb.: force 21.5% Step Time Lambda 163480000 3269600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36971e+03 1.16610e+04 1.68498e+01 4.80732e+01 -8.94578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36189e+04 -1.50173e+04 -1.22998e+05 3.04506e+04 -9.25477e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 1.03140e+02 1.97051e-04 DD step 163484999 load imb.: force 21.6% Step Time Lambda 163485000 3269700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01921e+03 1.19042e+04 2.56376e+01 5.49036e+01 -8.90682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40262e+04 -1.50501e+04 -1.23140e+05 3.05504e+04 -9.25901e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 -3.60334e+01 1.96877e-04 DD step 163489999 load imb.: force 22.7% Step Time Lambda 163490000 3269800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01534e+03 1.20463e+04 2.34659e+01 5.23458e+01 -8.96197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.50872e+04 -1.23626e+05 3.04008e+04 -9.32255e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 2.71691e+01 1.98919e-04 DD step 163494999 load imb.: force 22.0% Step Time Lambda 163495000 3269900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28601e+03 1.18239e+04 2.36139e+01 3.43497e+01 -8.92078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41885e+04 -1.52158e+04 -1.23444e+05 3.11971e+04 -9.22472e+04 Temperature Pressure (bar) Constr. rmsd 3.05547e+02 -4.33731e+01 1.96893e-04 DD step 163499999 load imb.: force 22.3% Step Time Lambda 163500000 3270000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26890e+03 1.18366e+04 2.70661e+01 6.27113e+01 -8.96041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39916e+04 -1.49855e+04 -1.23386e+05 3.07960e+04 -9.25899e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 -5.06479e+01 2.08967e-04 DD step 163504999 load imb.: force 22.1% Step Time Lambda 163505000 3270100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09268e+03 1.17849e+04 2.52080e+01 6.15742e+01 -8.88663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35712e+04 -1.50466e+04 -1.22520e+05 3.03248e+04 -9.21948e+04 Temperature Pressure (bar) Constr. rmsd 2.97005e+02 -4.95648e+01 1.99703e-04 DD step 163509999 load imb.: force 23.2% Step Time Lambda 163510000 3270200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20437e+03 1.17261e+04 2.76913e+01 5.95320e+01 -8.88339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36699e+04 -1.50095e+04 -1.22496e+05 3.01399e+04 -9.23557e+04 Temperature Pressure (bar) Constr. rmsd 2.95193e+02 6.91643e-01 1.97499e-04 DD step 163514999 load imb.: force 20.1% Step Time Lambda 163515000 3270300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15708e+03 1.18276e+04 1.47429e+01 5.20565e+01 -8.87749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37678e+04 -1.49795e+04 -1.22471e+05 3.05170e+04 -9.19537e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 -4.43572e+01 1.83869e-04 DD step 163519999 load imb.: force 24.2% Step Time Lambda 163520000 3270400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.21005e+04 3.45371e+01 5.45090e+01 -8.95846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41070e+04 -1.51658e+04 -1.23566e+05 3.05931e+04 -9.29733e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -9.12686e+01 1.99953e-04 DD step 163524999 load imb.: force 19.5% Step Time Lambda 163525000 3270500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12099e+03 1.19222e+04 2.49147e+01 7.35764e+01 -8.86462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49235e+04 -1.52438e+04 -1.23672e+05 3.06467e+04 -9.30253e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 -4.76648e+00 1.96407e-04 DD step 163529999 load imb.: force 21.2% Step Time Lambda 163530000 3270600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07553e+03 1.17644e+04 1.65323e+01 5.43622e+01 -8.91001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37885e+04 -1.50500e+04 -1.23028e+05 3.07356e+04 -9.22922e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 1.14627e+01 1.80838e-04 DD step 163534999 load imb.: force 21.6% Step Time Lambda 163535000 3270700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09515e+03 1.21617e+04 1.80089e+01 5.77580e+01 -8.97804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43860e+04 -1.52325e+04 -1.24066e+05 3.09613e+04 -9.31049e+04 Temperature Pressure (bar) Constr. rmsd 3.03239e+02 -1.59867e+01 1.89097e-04 DD step 163539999 load imb.: force 26.9% Step Time Lambda 163540000 3270800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24643e+03 1.20059e+04 1.95032e+01 4.11624e+01 -8.95617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36373e+04 -1.51918e+04 -1.23078e+05 3.04497e+04 -9.26281e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 4.03735e+01 1.98377e-04 DD step 163544999 load imb.: force 24.9% Step Time Lambda 163545000 3270900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77764e+03 1.19897e+04 1.94794e+01 5.79142e+01 -8.90639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46390e+04 -1.50788e+04 -1.23937e+05 3.09130e+04 -9.30240e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 -1.08515e+01 2.08275e-04 DD step 163549999 load imb.: force 21.7% Step Time Lambda 163550000 3271000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02112e+03 1.18101e+04 1.42037e+01 7.01732e+01 -8.91736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40741e+04 -1.49683e+04 -1.23300e+05 3.03163e+04 -9.29841e+04 Temperature Pressure (bar) Constr. rmsd 2.96921e+02 2.46706e+01 2.02897e-04 DD step 163554999 load imb.: force 23.3% Step Time Lambda 163555000 3271100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01445e+03 1.19629e+04 1.16417e+01 5.87803e+01 -8.89945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.50764e+04 -1.22819e+05 3.05448e+04 -9.22740e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 -2.58118e+01 1.99735e-04 DD step 163559999 load imb.: force 23.8% Step Time Lambda 163560000 3271200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87196e+03 1.17936e+04 2.00467e+01 5.16596e+01 -8.90324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40770e+04 -1.49119e+04 -1.23284e+05 3.04751e+04 -9.28089e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 4.78892e+00 1.92117e-04 DD step 163564999 load imb.: force 23.0% Step Time Lambda 163565000 3271300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90606e+03 1.15693e+04 3.46609e+01 7.47684e+01 -8.98904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31340e+04 -1.47305e+04 -1.23170e+05 3.00252e+04 -9.31449e+04 Temperature Pressure (bar) Constr. rmsd 2.94070e+02 -4.51679e+01 1.88422e-04 DD step 163569999 load imb.: force 20.0% Step Time Lambda 163570000 3271400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11693e+03 1.21157e+04 1.18276e+01 6.55338e+01 -8.93000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.51167e+04 -1.23505e+05 3.08016e+04 -9.27037e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 -1.58979e+00 1.88694e-04 DD step 163574999 load imb.: force 21.0% Step Time Lambda 163575000 3271500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93231e+03 1.18602e+04 1.79016e+01 7.71878e+01 -8.95274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37810e+04 -1.49304e+04 -1.23351e+05 3.02810e+04 -9.30703e+04 Temperature Pressure (bar) Constr. rmsd 2.96575e+02 4.15931e+01 1.94645e-04 DD step 163579999 load imb.: force 21.4% Step Time Lambda 163580000 3271600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19943e+03 1.17992e+04 2.24320e+01 7.76431e+01 -8.94786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34630e+04 -1.49304e+04 -1.22773e+05 3.01430e+04 -9.26302e+04 Temperature Pressure (bar) Constr. rmsd 2.95224e+02 2.45835e+01 1.89979e-04 DD step 163584999 load imb.: force 26.2% Step Time Lambda 163585000 3271700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94604e+03 1.18976e+04 2.59569e+01 5.87358e+01 -8.86057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38603e+04 -1.50594e+04 -1.22597e+05 3.05178e+04 -9.20793e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 -3.60750e+01 1.89351e-04 DD step 163589999 load imb.: force 21.2% Step Time Lambda 163590000 3271800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03868e+03 1.19471e+04 1.51395e+01 6.59319e+01 -8.91890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43540e+04 -1.50862e+04 -1.23562e+05 3.01776e+04 -9.33848e+04 Temperature Pressure (bar) Constr. rmsd 2.95563e+02 -1.76443e+01 1.92265e-04 DD step 163594999 load imb.: force 22.4% Step Time Lambda 163595000 3271900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11363e+03 1.17386e+04 1.67681e+01 6.72351e+01 -8.93517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37780e+04 -1.49907e+04 -1.23184e+05 3.04771e+04 -9.27071e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -6.36300e+01 2.00473e-04 DD step 163599999 load imb.: force 20.9% Step Time Lambda 163600000 3272000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17669e+03 1.19920e+04 1.50624e+01 6.18509e+01 -8.86018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44542e+04 -1.51384e+04 -1.22949e+05 3.09230e+04 -9.20258e+04 Temperature Pressure (bar) Constr. rmsd 3.02863e+02 -3.17977e+01 2.00648e-04 DD step 163604999 load imb.: force 24.6% Step Time Lambda 163605000 3272100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04430e+03 1.20563e+04 2.26371e+01 5.45842e+01 -8.95256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35893e+04 -1.50566e+04 -1.22994e+05 3.05363e+04 -9.24575e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 -7.61604e+01 1.80449e-04 DD step 163609999 load imb.: force 22.1% Step Time Lambda 163610000 3272200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11436e+03 1.20138e+04 1.33067e+01 6.07441e+01 -8.94375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40935e+04 -1.51786e+04 -1.23507e+05 3.03433e+04 -9.31641e+04 Temperature Pressure (bar) Constr. rmsd 2.97185e+02 -3.68455e+01 1.89103e-04 DD step 163614999 load imb.: force 21.4% Step Time Lambda 163615000 3272300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24412e+03 1.19440e+04 3.12095e+01 4.08379e+01 -8.91544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34173e+04 -1.50214e+04 -1.22333e+05 3.08336e+04 -9.14992e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 6.03302e+01 2.08685e-04 DD step 163619999 load imb.: force 22.7% Step Time Lambda 163620000 3272400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09363e+03 1.21260e+04 1.57785e+01 6.94690e+01 -8.91100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.52708e+04 -1.23812e+05 3.07757e+04 -9.30364e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 7.28721e+01 2.03441e-04 DD step 163624999 load imb.: force 22.4% Step Time Lambda 163625000 3272500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02269e+03 1.19206e+04 2.19942e+01 6.20495e+01 -8.93454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40581e+04 -1.51102e+04 -1.23486e+05 3.10009e+04 -9.24855e+04 Temperature Pressure (bar) Constr. rmsd 3.03626e+02 6.71000e-01 2.08677e-04 DD step 163629999 load imb.: force 23.2% Step Time Lambda 163630000 3272600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99832e+03 1.18027e+04 2.00952e+01 9.03784e+01 -8.95317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35116e+04 -1.49623e+04 -1.23094e+05 3.05485e+04 -9.25456e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -8.75170e+01 2.03994e-04 DD step 163634999 load imb.: force 22.2% Step Time Lambda 163635000 3272700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89081e+03 1.20232e+04 1.20116e+01 5.98199e+01 -8.90787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38800e+04 -1.50373e+04 -1.23010e+05 3.09279e+04 -9.20822e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 2.47925e+01 2.05238e-04 DD step 163639999 load imb.: force 23.8% Step Time Lambda 163640000 3272800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86125e+03 1.22020e+04 2.40054e+01 5.35593e+01 -8.91169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42492e+04 -1.51239e+04 -1.23349e+05 3.05484e+04 -9.28008e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -9.81975e+01 1.96790e-04 DD step 163644999 load imb.: force 20.0% Step Time Lambda 163645000 3272900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13847e+03 1.20974e+04 3.09646e+01 7.95684e+01 -8.95758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46743e+04 -1.52084e+04 -1.24112e+05 3.07339e+04 -9.33782e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 8.76908e+01 2.00115e-04 DD step 163649999 load imb.: force 20.7% Step Time Lambda 163650000 3273000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11705e+03 1.17749e+04 1.81325e+01 5.21459e+01 -8.84464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40567e+04 -1.49017e+04 -1.22443e+05 3.04072e+04 -9.20353e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 7.64818e+00 1.99565e-04 DD step 163654999 load imb.: force 21.3% Step Time Lambda 163655000 3273100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11451e+03 1.19174e+04 2.11861e+01 5.20189e+01 -8.99656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41753e+04 -1.49881e+04 -1.24024e+05 3.09776e+04 -9.30463e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 8.93201e+01 1.90196e-04 DD step 163659999 load imb.: force 23.4% Step Time Lambda 163660000 3273200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01449e+03 1.16706e+04 1.33981e+01 6.18446e+01 -8.93122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34703e+04 -1.48804e+04 -1.22903e+05 3.09785e+04 -9.19241e+04 Temperature Pressure (bar) Constr. rmsd 3.03406e+02 2.57091e+01 1.94006e-04 DD step 163664999 load imb.: force 23.2% Step Time Lambda 163665000 3273300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03131e+03 1.20595e+04 2.28528e+01 6.25539e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49300e+04 -1.50129e+04 -1.24047e+05 3.04333e+04 -9.36134e+04 Temperature Pressure (bar) Constr. rmsd 2.98067e+02 -2.00627e+01 1.94556e-04 DD step 163669999 load imb.: force 22.3% Step Time Lambda 163670000 3273400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88365e+03 1.19605e+04 1.16179e+01 6.07310e+01 -8.91639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36469e+04 -1.50206e+04 -1.22915e+05 3.03363e+04 -9.25786e+04 Temperature Pressure (bar) Constr. rmsd 2.97117e+02 3.73193e+01 1.89724e-04 DD step 163674999 load imb.: force 22.0% Step Time Lambda 163675000 3273500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92961e+03 1.21364e+04 4.47707e+01 7.00011e+01 -8.90118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42165e+04 -1.51272e+04 -1.23175e+05 3.11690e+04 -9.20056e+04 Temperature Pressure (bar) Constr. rmsd 3.05273e+02 2.00551e+01 2.02090e-04 DD step 163679999 load imb.: force 19.5% Step Time Lambda 163680000 3273600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15245e+03 1.18254e+04 2.32831e+01 7.76113e+01 -8.92721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37784e+04 -1.50588e+04 -1.23031e+05 3.04200e+04 -9.26106e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 2.90273e+01 1.87028e-04 DD step 163684999 load imb.: force 19.9% Step Time Lambda 163685000 3273700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03153e+03 1.17970e+04 2.15462e+01 4.55348e+01 -8.93471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32447e+04 -1.49015e+04 -1.22598e+05 3.03165e+04 -9.22812e+04 Temperature Pressure (bar) Constr. rmsd 2.96923e+02 -3.01591e+01 1.81417e-04 DD step 163689999 load imb.: force 22.2% Step Time Lambda 163690000 3273800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19179e+03 1.20116e+04 1.85805e+01 6.31607e+01 -8.98861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40988e+04 -1.50084e+04 -1.23708e+05 3.11711e+04 -9.25370e+04 Temperature Pressure (bar) Constr. rmsd 3.05293e+02 -5.41133e+01 1.95706e-04 Writing checkpoint, step 163692685 at Tue Apr 7 11:21:06 2015 DD step 163694999 load imb.: force 19.4% Step Time Lambda 163695000 3273900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90599e+03 1.18183e+04 2.14445e+01 7.22846e+01 -8.93823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44816e+04 -1.49869e+04 -1.24033e+05 2.99810e+04 -9.40517e+04 Temperature Pressure (bar) Constr. rmsd 2.93638e+02 4.37536e+01 1.94249e-04 DD step 163699999 load imb.: force 20.3% Step Time Lambda 163700000 3274000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97522e+03 1.18209e+04 1.67135e+01 5.47961e+01 -8.94238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34967e+04 -1.49838e+04 -1.23037e+05 3.08520e+04 -9.21847e+04 Temperature Pressure (bar) Constr. rmsd 3.02167e+02 2.32502e+01 1.90086e-04 DD step 163704999 load imb.: force 23.6% Step Time Lambda 163705000 3274100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27672e+03 1.19389e+04 1.58079e+01 7.40090e+01 -8.98539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40802e+04 -1.51448e+04 -1.23773e+05 3.03872e+04 -9.33862e+04 Temperature Pressure (bar) Constr. rmsd 2.97616e+02 -1.05811e+01 1.95973e-04 DD step 163709999 load imb.: force 21.3% Step Time Lambda 163710000 3274200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19318e+03 1.17180e+04 1.35898e+01 4.67766e+01 -8.92677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38541e+04 -1.49039e+04 -1.23054e+05 3.03906e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 2.97649e+02 -8.90405e+00 1.87364e-04 DD step 163714999 load imb.: force 22.9% Step Time Lambda 163715000 3274300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22333e+03 1.18013e+04 1.56634e+01 5.45768e+01 -8.95866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34428e+04 -1.49756e+04 -1.22910e+05 3.04295e+04 -9.24807e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 2.50587e+01 2.01339e-04 DD step 163719999 load imb.: force 21.3% Step Time Lambda 163720000 3274400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92877e+03 1.18336e+04 1.12356e+01 6.48414e+01 -8.94800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39994e+04 -1.49247e+04 -1.23566e+05 3.13775e+04 -9.21881e+04 Temperature Pressure (bar) Constr. rmsd 3.07315e+02 -2.45964e+01 1.92524e-04 DD step 163724999 load imb.: force 24.4% Step Time Lambda 163725000 3274500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99336e+03 1.18452e+04 4.30982e+01 5.37470e+01 -8.92677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41023e+04 -1.50915e+04 -1.23526e+05 3.05511e+04 -9.29750e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 5.31901e+01 2.00883e-04 DD step 163729999 load imb.: force 24.7% Step Time Lambda 163730000 3274600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93726e+03 1.19191e+04 1.15999e+01 8.32252e+01 -8.87324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45455e+04 -1.50616e+04 -1.23388e+05 3.09471e+04 -9.24411e+04 Temperature Pressure (bar) Constr. rmsd 3.03099e+02 8.86294e+01 2.00842e-04 DD step 163734999 load imb.: force 23.5% Step Time Lambda 163735000 3274700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08709e+03 1.18364e+04 1.40433e+01 4.23127e+01 -8.95675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36638e+04 -1.49863e+04 -1.23238e+05 3.09165e+04 -9.23213e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 9.04055e+01 2.01332e-04 DD step 163739999 load imb.: force 19.2% Step Time Lambda 163740000 3274800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05809e+03 1.17806e+04 1.74182e+01 6.50691e+01 -8.88186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39638e+04 -1.49894e+04 -1.22851e+05 3.12539e+04 -9.15966e+04 Temperature Pressure (bar) Constr. rmsd 3.06104e+02 1.09135e+01 2.01576e-04 DD step 163744999 load imb.: force 20.8% Step Time Lambda 163745000 3274900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96425e+03 1.19095e+04 1.89655e+01 6.45409e+01 -8.88762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35776e+04 -1.48992e+04 -1.22396e+05 3.13304e+04 -9.10653e+04 Temperature Pressure (bar) Constr. rmsd 3.06854e+02 -5.41907e+01 2.00504e-04 DD step 163749999 load imb.: force 20.9% Step Time Lambda 163750000 3275000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96870e+03 1.18454e+04 1.79233e+01 5.42442e+01 -8.93887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.49170e+04 -1.23720e+05 3.10783e+04 -9.26417e+04 Temperature Pressure (bar) Constr. rmsd 3.04384e+02 5.10611e+01 1.86686e-04 DD step 163754999 load imb.: force 21.3% Step Time Lambda 163755000 3275100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28035e+03 1.18769e+04 1.27886e+01 5.12093e+01 -8.94545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42339e+04 -1.51037e+04 -1.23571e+05 3.03435e+04 -9.32272e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 5.87284e+01 1.86202e-04 DD step 163759999 load imb.: force 24.0% Step Time Lambda 163760000 3275200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03653e+03 1.18450e+04 1.46432e+01 5.19708e+01 -8.90666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37741e+04 -1.50479e+04 -1.22940e+05 3.01889e+04 -9.27515e+04 Temperature Pressure (bar) Constr. rmsd 2.95674e+02 -4.91047e+01 1.91233e-04 DD step 163764999 load imb.: force 24.8% Step Time Lambda 163765000 3275300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09135e+03 1.20431e+04 1.73480e+01 7.42939e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46388e+04 -1.50625e+04 -1.23853e+05 3.07207e+04 -9.31319e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 1.46461e+02 1.95738e-04 DD step 163769999 load imb.: force 23.8% Step Time Lambda 163770000 3275400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10777e+03 1.18833e+04 8.57395e+00 4.92488e+01 -9.00136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37203e+04 -1.50443e+04 -1.23729e+05 3.10985e+04 -9.26308e+04 Temperature Pressure (bar) Constr. rmsd 3.04582e+02 4.73403e+01 2.02245e-04 DD step 163774999 load imb.: force 21.7% Step Time Lambda 163775000 3275500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07638e+03 1.17147e+04 7.42611e+00 6.63954e+01 -8.90696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34640e+04 -1.49601e+04 -1.22629e+05 3.01833e+04 -9.24455e+04 Temperature Pressure (bar) Constr. rmsd 2.95618e+02 -1.23925e+02 1.92511e-04 DD step 163779999 load imb.: force 20.7% Step Time Lambda 163780000 3275600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92520e+03 1.20857e+04 1.38427e+01 8.26010e+01 -8.93002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44407e+04 -1.50690e+04 -1.23702e+05 3.04378e+04 -9.32647e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 1.03950e+02 1.93825e-04 DD step 163784999 load imb.: force 21.2% Step Time Lambda 163785000 3275700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17300e+03 1.19893e+04 1.34825e+01 6.08118e+01 -8.88160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34790e+04 -1.51082e+04 -1.22167e+05 3.08240e+04 -9.13427e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 1.21007e+02 1.95728e-04 DD step 163789999 load imb.: force 24.2% Step Time Lambda 163790000 3275800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14503e+03 1.21167e+04 1.50672e+01 5.46375e+01 -8.90351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42629e+04 -1.51408e+04 -1.23108e+05 3.05064e+04 -9.26011e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -4.51354e+01 2.01646e-04 DD step 163794999 load imb.: force 21.9% Step Time Lambda 163795000 3275900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10794e+03 1.19806e+04 1.07655e+01 5.25667e+01 -8.97782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43875e+04 -1.51193e+04 -1.24133e+05 3.08602e+04 -9.32730e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 8.07984e+00 1.99991e-04 DD step 163799999 load imb.: force 24.6% Step Time Lambda 163800000 3276000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94542e+03 1.17712e+04 1.26508e+01 3.77257e+01 -8.94136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38893e+04 -1.49525e+04 -1.23488e+05 3.08083e+04 -9.26801e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 -3.87873e+01 1.90760e-04 DD step 163804999 load imb.: force 24.5% Step Time Lambda 163805000 3276100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89015e+03 1.18116e+04 1.83173e+01 4.32234e+01 -8.96784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38448e+04 -1.49959e+04 -1.23756e+05 3.06522e+04 -9.31035e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -2.89169e+01 1.90293e-04 DD step 163809999 load imb.: force 23.3% Step Time Lambda 163810000 3276200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17448e+03 1.19654e+04 1.44342e+01 6.69012e+01 -8.98325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41218e+04 -1.50518e+04 -1.23785e+05 3.07871e+04 -9.29977e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 -2.57779e+01 2.03909e-04 DD step 163814999 load imb.: force 25.2% Step Time Lambda 163815000 3276300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09496e+03 1.20886e+04 2.58783e+01 4.86138e+01 -8.94333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37897e+04 -1.52151e+04 -1.23180e+05 3.10019e+04 -9.21781e+04 Temperature Pressure (bar) Constr. rmsd 3.03636e+02 -9.69631e+01 2.04957e-04 DD step 163819999 load imb.: force 19.5% Step Time Lambda 163820000 3276400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97820e+03 1.19511e+04 1.73939e+01 5.21790e+01 -8.94860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39896e+04 -1.50309e+04 -1.23508e+05 3.07744e+04 -9.27331e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 6.64660e+01 1.95141e-04 DD step 163824999 load imb.: force 22.2% Step Time Lambda 163825000 3276500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96259e+03 1.20108e+04 7.23520e+00 5.25484e+01 -8.89168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38063e+04 -1.50331e+04 -1.22723e+05 3.07750e+04 -9.19480e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 4.30890e+01 1.88463e-04 DD step 163829999 load imb.: force 21.4% Step Time Lambda 163830000 3276600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93731e+03 1.17925e+04 1.98353e+01 7.47150e+01 -8.88245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37164e+04 -1.49790e+04 -1.22696e+05 3.07074e+04 -9.19881e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 4.84825e+01 1.99636e-04 DD step 163834999 load imb.: force 22.4% Step Time Lambda 163835000 3276700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95710e+03 1.17392e+04 1.47503e+01 7.53005e+01 -8.87032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41157e+04 -1.50127e+04 -1.23045e+05 3.10500e+04 -9.19952e+04 Temperature Pressure (bar) Constr. rmsd 3.04108e+02 -5.53518e+01 2.09200e-04 DD step 163839999 load imb.: force 21.7% Step Time Lambda 163840000 3276800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03485e+03 1.19161e+04 1.34270e+01 6.50388e+01 -8.92694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39079e+04 -1.51613e+04 -1.23309e+05 3.07185e+04 -9.25908e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -1.71987e+01 1.98839e-04 DD step 163844999 load imb.: force 23.3% Step Time Lambda 163845000 3276900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92913e+03 1.17372e+04 2.01470e+01 6.50911e+01 -8.86135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41973e+04 -1.49569e+04 -1.23016e+05 3.09026e+04 -9.21135e+04 Temperature Pressure (bar) Constr. rmsd 3.02663e+02 4.19191e+00 2.01270e-04 DD step 163849999 load imb.: force 24.5% Step Time Lambda 163850000 3277000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02464e+03 1.19619e+04 1.38527e+01 5.00792e+01 -8.92739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40110e+04 -1.51276e+04 -1.23362e+05 3.02429e+04 -9.31191e+04 Temperature Pressure (bar) Constr. rmsd 2.96202e+02 -1.65869e+01 1.92615e-04 DD step 163854999 load imb.: force 21.1% Step Time Lambda 163855000 3277100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18585e+03 1.19647e+04 1.41474e+01 7.23035e+01 -8.90728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37033e+04 -1.48903e+04 -1.22429e+05 3.06592e+04 -9.17702e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 2.90743e+01 1.94808e-04 DD step 163859999 load imb.: force 22.3% Step Time Lambda 163860000 3277200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98115e+03 1.17592e+04 1.20996e+01 6.17425e+01 -8.80984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42313e+04 -1.49773e+04 -1.22493e+05 3.04251e+04 -9.20678e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 9.08410e+01 1.86522e-04 DD step 163864999 load imb.: force 24.1% Step Time Lambda 163865000 3277300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18236e+03 1.18740e+04 2.37643e+01 6.54249e+01 -8.90164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41712e+04 -1.51439e+04 -1.23186e+05 3.03557e+04 -9.28302e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 2.86838e+01 2.01011e-04 DD step 163869999 load imb.: force 21.5% Step Time Lambda 163870000 3277400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96391e+03 1.18810e+04 1.87871e+01 4.76648e+01 -8.95020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38617e+04 -1.50631e+04 -1.23515e+05 3.06817e+04 -9.28337e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 -8.06231e+01 1.88528e-04 DD step 163874999 load imb.: force 26.3% Step Time Lambda 163875000 3277500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96579e+03 1.18799e+04 9.92675e+00 7.60620e+01 -8.95764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33609e+04 -1.49126e+04 -1.22918e+05 3.03736e+04 -9.25446e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 -9.47854e+01 1.88559e-04 DD step 163879999 load imb.: force 23.2% Step Time Lambda 163880000 3277600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05777e+03 1.19268e+04 2.46727e+01 7.11924e+01 -8.88712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43628e+04 -1.49993e+04 -1.23153e+05 3.06984e+04 -9.24545e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -1.30776e+01 2.01105e-04 DD step 163884999 load imb.: force 20.3% Step Time Lambda 163885000 3277700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03204e+03 1.19106e+04 3.42211e+01 8.30579e+01 -8.95602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36314e+04 -1.49760e+04 -1.23108e+05 3.07365e+04 -9.23712e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 7.40790e+01 1.86018e-04 DD step 163889999 load imb.: force 21.0% Step Time Lambda 163890000 3277800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03002e+03 1.19448e+04 1.44646e+01 6.82972e+01 -8.92794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44168e+04 -1.49693e+04 -1.23608e+05 3.02674e+04 -9.33405e+04 Temperature Pressure (bar) Constr. rmsd 2.96442e+02 2.46356e+01 1.94950e-04 DD step 163894999 load imb.: force 18.9% Step Time Lambda 163895000 3277900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09643e+03 1.18286e+04 1.46555e+01 4.25861e+01 -8.93228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39652e+04 -1.50582e+04 -1.23364e+05 3.04384e+04 -9.29256e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 -8.06724e+01 1.89176e-04 DD step 163899999 load imb.: force 22.2% Step Time Lambda 163900000 3278000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11525e+03 1.22005e+04 2.11275e+01 6.60735e+01 -8.88606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42078e+04 -1.50828e+04 -1.22748e+05 3.07071e+04 -9.20411e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 -1.74510e+01 1.88212e-04 DD step 163904999 load imb.: force 20.6% Step Time Lambda 163905000 3278100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05840e+03 1.16983e+04 1.96844e+01 8.39168e+01 -8.96150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38945e+04 -1.49543e+04 -1.23603e+05 3.03764e+04 -9.32270e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 6.97820e+00 1.90033e-04 DD step 163909999 load imb.: force 20.1% Step Time Lambda 163910000 3278200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39838e+03 1.20410e+04 1.15429e+01 5.87776e+01 -8.94817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42520e+04 -1.51590e+04 -1.23383e+05 3.06055e+04 -9.27775e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 5.98431e+00 1.90800e-04 DD step 163914999 load imb.: force 21.2% Step Time Lambda 163915000 3278300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13083e+03 1.16738e+04 1.50260e+01 6.67478e+01 -8.94826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34657e+04 -1.50991e+04 -1.23161e+05 3.05125e+04 -9.26484e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 -4.67913e+01 1.87455e-04 DD step 163919999 load imb.: force 24.3% Step Time Lambda 163920000 3278400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98435e+03 1.16897e+04 1.95900e+01 6.47103e+01 -8.96493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35179e+04 -1.48757e+04 -1.23285e+05 3.08833e+04 -9.24013e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 -1.04992e+02 1.86826e-04 DD step 163924999 load imb.: force 23.2% Step Time Lambda 163925000 3278500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06874e+03 1.18851e+04 1.86099e+01 6.91829e+01 -8.91452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41208e+04 -1.50117e+04 -1.23236e+05 3.08227e+04 -9.24133e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 1.38113e+00 1.88787e-04 DD step 163929999 load imb.: force 21.3% Step Time Lambda 163930000 3278600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05809e+03 1.19072e+04 1.72842e+01 6.15232e+01 -8.91899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37018e+04 -1.50589e+04 -1.22906e+05 3.08265e+04 -9.20800e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 -7.35935e+01 2.05020e-04 DD step 163934999 load imb.: force 23.7% Step Time Lambda 163935000 3278700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07829e+03 1.16243e+04 1.62091e+01 4.40321e+01 -8.92390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34430e+04 -1.48329e+04 -1.22752e+05 3.07818e+04 -9.19701e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 9.06832e+01 1.96464e-04 DD step 163939999 load imb.: force 23.0% Step Time Lambda 163940000 3278800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11903e+03 1.19268e+04 6.89133e+00 5.74140e+01 -8.94723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40173e+04 -1.50225e+04 -1.23402e+05 3.03513e+04 -9.30505e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 -1.37220e+01 1.89038e-04 DD step 163944999 load imb.: force 22.4% Step Time Lambda 163945000 3278900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03613e+03 1.19038e+04 2.19508e+01 5.56399e+01 -8.93682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39902e+04 -1.50344e+04 -1.23375e+05 3.08014e+04 -9.25740e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 1.66103e+01 1.94565e-04 DD step 163949999 load imb.: force 20.9% Step Time Lambda 163950000 3279000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17594e+03 1.20548e+04 1.60357e+01 5.47417e+01 -8.96045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41798e+04 -1.51279e+04 -1.23611e+05 3.05533e+04 -9.30574e+04 Temperature Pressure (bar) Constr. rmsd 2.99242e+02 -7.85870e+00 2.07817e-04 DD step 163954999 load imb.: force 23.7% Step Time Lambda 163955000 3279100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99449e+03 1.18707e+04 9.69839e+00 7.61151e+01 -8.91973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39803e+04 -1.49768e+04 -1.23203e+05 3.09326e+04 -9.22709e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 1.03018e+02 2.09796e-04 DD step 163959999 load imb.: force 19.4% Step Time Lambda 163960000 3279200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16736e+03 1.16506e+04 3.01778e+01 4.92739e+01 -8.86553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43590e+04 -1.50179e+04 -1.23135e+05 3.08919e+04 -9.22428e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -9.22405e+00 1.98162e-04 DD step 163964999 load imb.: force 23.6% Step Time Lambda 163965000 3279300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.20837e+04 1.65414e+01 5.53301e+01 -8.89028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35509e+04 -1.50127e+04 -1.22248e+05 3.06160e+04 -9.16320e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -8.74269e+00 2.05101e-04 DD step 163969999 load imb.: force 22.4% Step Time Lambda 163970000 3279400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13614e+03 1.19547e+04 1.86825e+01 7.19808e+01 -8.90940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34554e+04 -1.51552e+04 -1.22523e+05 3.08437e+04 -9.16795e+04 Temperature Pressure (bar) Constr. rmsd 3.02086e+02 -1.36778e+01 2.00449e-04 DD step 163974999 load imb.: force 18.5% Step Time Lambda 163975000 3279500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17587e+03 1.18220e+04 1.68151e+01 5.01373e+01 -8.90135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33422e+04 -1.48735e+04 -1.22164e+05 3.05530e+04 -9.16114e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 1.07646e+02 2.01192e-04 DD step 163979999 load imb.: force 20.4% Step Time Lambda 163980000 3279600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93294e+03 1.17930e+04 1.72749e+01 6.85979e+01 -8.95471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31333e+04 -1.49042e+04 -1.22773e+05 3.08165e+04 -9.19563e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 -7.21842e+01 2.07211e-04 DD step 163984999 load imb.: force 20.8% Step Time Lambda 163985000 3279700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91118e+03 1.18671e+04 3.67229e+01 6.49453e+01 -9.00626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37617e+04 -1.50102e+04 -1.23955e+05 3.06698e+04 -9.32848e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 -3.78981e+00 2.05683e-04 DD step 163989999 load imb.: force 20.3% Step Time Lambda 163990000 3279800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00131e+03 1.17970e+04 1.83857e+01 5.02201e+01 -8.90516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38790e+04 -1.48310e+04 -1.22895e+05 3.01337e+04 -9.27610e+04 Temperature Pressure (bar) Constr. rmsd 2.95133e+02 5.00968e+01 1.96582e-04 DD step 163994999 load imb.: force 21.6% Step Time Lambda 163995000 3279900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16209e+03 1.18602e+04 1.67430e+01 6.34888e+01 -8.93863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39775e+04 -1.51116e+04 -1.23373e+05 3.03473e+04 -9.30255e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 2.84676e+01 1.86870e-04 DD step 163999999 load imb.: force 19.9% Step Time Lambda 164000000 3280000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19224e+03 1.18081e+04 1.21934e+01 4.39953e+01 -8.89773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40690e+04 -1.49830e+04 -1.22973e+05 3.11001e+04 -9.18728e+04 Temperature Pressure (bar) Constr. rmsd 3.04597e+02 1.14434e+01 2.12816e-04 DD step 164004999 load imb.: force 22.2% Step Time Lambda 164005000 3280100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06018e+03 1.18936e+04 1.27777e+01 4.78629e+01 -8.95074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42251e+04 -1.49774e+04 -1.23695e+05 3.06138e+04 -9.30817e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 -4.07135e+01 1.95097e-04 DD step 164009999 load imb.: force 21.3% Step Time Lambda 164010000 3280200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09719e+03 1.19498e+04 1.59685e+01 4.41664e+01 -8.92636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38753e+04 -1.50344e+04 -1.23066e+05 3.11347e+04 -9.19315e+04 Temperature Pressure (bar) Constr. rmsd 3.04937e+02 -7.23180e+01 2.07793e-04 DD step 164014999 load imb.: force 22.5% Step Time Lambda 164015000 3280300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08928e+03 1.18233e+04 1.51365e+01 7.08624e+01 -8.87896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36527e+04 -1.48775e+04 -1.22321e+05 3.11788e+04 -9.11425e+04 Temperature Pressure (bar) Constr. rmsd 3.05368e+02 -6.91598e+01 2.04702e-04 DD step 164019999 load imb.: force 22.9% Step Time Lambda 164020000 3280400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13099e+03 1.21389e+04 2.34501e+01 4.37166e+01 -8.86809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44084e+04 -1.51598e+04 -1.22912e+05 3.11751e+04 -9.17369e+04 Temperature Pressure (bar) Constr. rmsd 3.05333e+02 -1.16590e+01 2.14209e-04 DD step 164024999 load imb.: force 22.4% Step Time Lambda 164025000 3280500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15759e+03 1.18881e+04 2.39353e+01 7.76290e+01 -8.96060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39638e+04 -1.51397e+04 -1.23562e+05 3.05642e+04 -9.29980e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 1.83267e+01 1.96365e-04 DD step 164029999 load imb.: force 20.8% Step Time Lambda 164030000 3280600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05459e+03 1.19062e+04 1.84901e+01 7.22891e+01 -8.91112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+04 -1.50357e+04 -1.23402e+05 3.06313e+04 -9.27711e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 2.49122e+01 1.94713e-04 DD step 164034999 load imb.: force 24.9% Step Time Lambda 164035000 3280700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12572e+03 1.19955e+04 1.11480e+01 6.57081e+01 -8.91109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44302e+04 -1.50601e+04 -1.23403e+05 3.06752e+04 -9.27278e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 6.88856e+01 1.98312e-04 DD step 164039999 load imb.: force 22.8% Step Time Lambda 164040000 3280800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19288e+03 1.16566e+04 2.27769e+01 5.88118e+01 -8.94420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34626e+04 -1.50175e+04 -1.22991e+05 3.11129e+04 -9.18781e+04 Temperature Pressure (bar) Constr. rmsd 3.04723e+02 -3.17013e+01 2.00919e-04 DD step 164044999 load imb.: force 22.0% Step Time Lambda 164045000 3280900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06462e+03 1.17986e+04 2.44469e+01 7.01246e+01 -8.94148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34490e+04 -1.50207e+04 -1.22927e+05 3.10317e+04 -9.18950e+04 Temperature Pressure (bar) Constr. rmsd 3.03928e+02 -1.95334e+01 2.05316e-04 DD step 164049999 load imb.: force 23.4% Step Time Lambda 164050000 3281000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03612e+03 1.19906e+04 2.27493e+01 5.88066e+01 -8.90834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43021e+04 -1.51679e+04 -1.23445e+05 3.04162e+04 -9.30290e+04 Temperature Pressure (bar) Constr. rmsd 2.97899e+02 -2.00830e+01 1.89047e-04 DD step 164054999 load imb.: force 25.4% Step Time Lambda 164055000 3281100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07430e+03 1.20291e+04 1.54684e+01 3.52719e+01 -8.90140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38647e+04 -1.51438e+04 -1.22868e+05 3.03014e+04 -9.25670e+04 Temperature Pressure (bar) Constr. rmsd 2.96775e+02 1.57618e+01 2.05266e-04 DD step 164059999 load imb.: force 20.7% Step Time Lambda 164060000 3281200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18204e+03 1.19909e+04 1.03834e+01 6.05248e+01 -8.93923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45645e+04 -1.50374e+04 -1.23750e+05 3.05848e+04 -9.31656e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 4.45983e+01 1.92356e-04 DD step 164064999 load imb.: force 21.6% Step Time Lambda 164065000 3281300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07788e+03 1.19229e+04 2.24888e+01 4.31862e+01 -8.87302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45503e+04 -1.52686e+04 -1.23483e+05 3.05669e+04 -9.29158e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 -4.80651e+00 1.89542e-04 DD step 164069999 load imb.: force 21.9% Step Time Lambda 164070000 3281400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29239e+03 1.19094e+04 2.41617e+01 8.15043e+01 -8.92659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39235e+04 -1.51410e+04 -1.23023e+05 3.03959e+04 -9.26271e+04 Temperature Pressure (bar) Constr. rmsd 2.97701e+02 6.81903e+00 1.90347e-04 DD step 164074999 load imb.: force 20.7% Step Time Lambda 164075000 3281500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01610e+03 1.17884e+04 2.85034e+01 3.79818e+01 -8.97586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.49699e+04 -1.23935e+05 3.07679e+04 -9.31675e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 1.22025e+02 1.90328e-04 DD step 164079999 load imb.: force 23.0% Step Time Lambda 164080000 3281600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04668e+03 1.16634e+04 6.50148e+00 5.59453e+01 -8.90792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37584e+04 -1.48428e+04 -1.22908e+05 3.07809e+04 -9.21271e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 -3.53420e+01 2.02809e-04 DD step 164084999 load imb.: force 22.7% Step Time Lambda 164085000 3281700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97165e+03 1.17217e+04 1.46968e+01 5.53576e+01 -8.98226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37413e+04 -1.49088e+04 -1.23709e+05 3.04565e+04 -9.32527e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 7.26507e+01 1.97336e-04 DD step 164089999 load imb.: force 23.2% Step Time Lambda 164090000 3281800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90670e+03 1.17569e+04 1.64253e+01 4.98857e+01 -8.97697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37610e+04 -1.49467e+04 -1.23747e+05 3.02729e+04 -9.34746e+04 Temperature Pressure (bar) Constr. rmsd 2.96496e+02 -1.89034e+01 1.93088e-04 DD step 164094999 load imb.: force 22.8% Step Time Lambda 164095000 3281900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18188e+03 1.20099e+04 1.90508e+01 6.38047e+01 -8.92337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41991e+04 -1.52407e+04 -1.23399e+05 3.02294e+04 -9.31695e+04 Temperature Pressure (bar) Constr. rmsd 2.96070e+02 -1.31374e+02 1.94934e-04 DD step 164099999 load imb.: force 22.1% Step Time Lambda 164100000 3282000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21325e+03 1.19657e+04 2.66221e+01 7.22830e+01 -8.95789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41420e+04 -1.51909e+04 -1.23634e+05 3.07939e+04 -9.28401e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 -4.26892e+01 1.93425e-04 DD step 164104999 load imb.: force 24.8% Step Time Lambda 164105000 3282100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12337e+03 1.18061e+04 1.16670e+01 4.40735e+01 -8.96918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40737e+04 -1.49238e+04 -1.23704e+05 3.05742e+04 -9.31300e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 1.71256e+01 2.05865e-04 DD step 164109999 load imb.: force 20.6% Step Time Lambda 164110000 3282200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10617e+03 1.17998e+04 3.23339e+01 7.63802e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35917e+04 -1.51768e+04 -1.22986e+05 3.05316e+04 -9.24540e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 -8.17765e+01 2.03361e-04 DD step 164114999 load imb.: force 23.1% Step Time Lambda 164115000 3282300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05528e+03 1.17985e+04 1.91116e+01 5.48081e+01 -8.95258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33386e+04 -1.50409e+04 -1.22978e+05 3.03422e+04 -9.26354e+04 Temperature Pressure (bar) Constr. rmsd 2.97174e+02 1.62773e+01 1.95022e-04 DD step 164119999 load imb.: force 19.2% Step Time Lambda 164120000 3282400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01813e+03 1.18057e+04 2.02112e+01 6.52009e+01 -8.96044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36780e+04 -1.50405e+04 -1.23414e+05 3.06218e+04 -9.27918e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 3.16065e+01 1.95348e-04 DD step 164124999 load imb.: force 21.0% Step Time Lambda 164125000 3282500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34260e+03 1.20112e+04 1.70250e+01 3.63743e+01 -8.95566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41550e+04 -1.52422e+04 -1.23547e+05 3.05321e+04 -9.30144e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 -7.26773e+01 2.06306e-04 DD step 164129999 load imb.: force 20.0% Step Time Lambda 164130000 3282600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92178e+03 1.20320e+04 1.53698e+01 6.29042e+01 -8.92525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38839e+04 -1.51011e+04 -1.23205e+05 3.07203e+04 -9.24852e+04 Temperature Pressure (bar) Constr. rmsd 3.00878e+02 3.12555e+01 1.94205e-04 DD step 164134999 load imb.: force 24.1% Step Time Lambda 164135000 3282700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06780e+03 1.19326e+04 1.58758e+01 6.81996e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37768e+04 -1.50196e+04 -1.23070e+05 3.10386e+04 -9.20310e+04 Temperature Pressure (bar) Constr. rmsd 3.03996e+02 3.84983e+01 2.03355e-04 DD step 164139999 load imb.: force 19.5% Step Time Lambda 164140000 3282800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09022e+03 1.20470e+04 2.16548e+01 6.96144e+01 -8.86724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44776e+04 -1.51542e+04 -1.23076e+05 3.04818e+04 -9.25939e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 -3.79224e+00 2.01073e-04 DD step 164144999 load imb.: force 20.0% Step Time Lambda 164145000 3282900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19676e+03 1.17463e+04 2.46763e+01 5.48763e+01 -9.01155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35500e+04 -1.50413e+04 -1.23684e+05 3.06986e+04 -9.29857e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 -2.51324e-01 1.98379e-04 Writing checkpoint, step 164149010 at Tue Apr 7 11:36:06 2015 DD step 164149999 load imb.: force 24.9% Step Time Lambda 164150000 3283000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89643e+03 1.20518e+04 2.42682e+01 5.92403e+01 -8.91822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45849e+04 -1.49523e+04 -1.23688e+05 3.05881e+04 -9.30996e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 -6.51568e+01 2.04196e-04 DD step 164154999 load imb.: force 23.6% Step Time Lambda 164155000 3283100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12240e+03 1.18674e+04 2.68936e+01 7.79080e+01 -8.94311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41364e+04 -1.49215e+04 -1.23394e+05 3.07856e+04 -9.26088e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 3.38500e+01 2.01548e-04 DD step 164159999 load imb.: force 19.2% Step Time Lambda 164160000 3283200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06685e+03 1.19178e+04 2.64261e+01 5.20510e+01 -8.96833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39403e+04 -1.51218e+04 -1.23682e+05 3.07416e+04 -9.29407e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 -7.28951e+01 1.92103e-04 DD step 164164999 load imb.: force 22.5% Step Time Lambda 164165000 3283300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07050e+03 1.18079e+04 1.39820e+01 4.29531e+01 -8.95803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39782e+04 -1.51075e+04 -1.23731e+05 3.04615e+04 -9.32692e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 -2.67763e+01 2.02838e-04 DD step 164169999 load imb.: force 22.5% Step Time Lambda 164170000 3283400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05552e+03 1.19034e+04 1.45207e+01 7.59050e+01 -8.92631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38596e+04 -1.49114e+04 -1.22985e+05 3.07468e+04 -9.22380e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 -3.24425e+01 1.90210e-04 DD step 164174999 load imb.: force 22.3% Step Time Lambda 164175000 3283500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99907e+03 1.18581e+04 1.52688e+01 4.56646e+01 -8.89579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35219e+04 -1.49642e+04 -1.22526e+05 3.07649e+04 -9.17609e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 -1.87893e+01 1.96113e-04 DD step 164179999 load imb.: force 22.8% Step Time Lambda 164180000 3283600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10210e+03 1.18818e+04 1.70363e+01 6.99256e+01 -8.90833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44411e+04 -1.51206e+04 -1.23574e+05 3.07603e+04 -9.28137e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -7.86356e+01 1.96727e-04 DD step 164184999 load imb.: force 20.6% Step Time Lambda 164185000 3283700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84494e+03 1.19780e+04 1.84638e+01 5.57735e+01 -8.91896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43680e+04 -1.50437e+04 -1.23704e+05 3.03318e+04 -9.33725e+04 Temperature Pressure (bar) Constr. rmsd 2.97073e+02 1.54931e+01 1.88985e-04 DD step 164189999 load imb.: force 21.3% Step Time Lambda 164190000 3283800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13076e+03 1.17669e+04 1.41327e+01 6.05335e+01 -8.93680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41079e+04 -1.50057e+04 -1.23509e+05 3.07005e+04 -9.28088e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 3.02183e+01 1.98301e-04 DD step 164194999 load imb.: force 22.3% Step Time Lambda 164195000 3283900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42102e+03 1.18580e+04 1.93683e+01 6.17918e+01 -8.89095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35542e+04 -1.51978e+04 -1.22301e+05 3.04515e+04 -9.18498e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 -3.71816e+01 2.01934e-04 DD step 164199999 load imb.: force 23.2% Step Time Lambda 164200000 3284000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99163e+03 1.18994e+04 2.43772e+01 6.43283e+01 -8.88808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37319e+04 -1.50149e+04 -1.22648e+05 3.00873e+04 -9.25606e+04 Temperature Pressure (bar) Constr. rmsd 2.94679e+02 -4.29420e+00 1.95478e-04 DD step 164204999 load imb.: force 23.3% Step Time Lambda 164205000 3284100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96809e+03 1.18335e+04 1.29910e+01 4.09866e+01 -8.92769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40211e+04 -1.49050e+04 -1.23347e+05 3.08617e+04 -9.24856e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 -9.24712e+00 1.91196e-04 DD step 164209999 load imb.: force 22.1% Step Time Lambda 164210000 3284200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05168e+03 1.18238e+04 1.50741e+01 5.12113e+01 -8.94104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40161e+04 -1.49099e+04 -1.23395e+05 3.05114e+04 -9.28832e+04 Temperature Pressure (bar) Constr. rmsd 2.98832e+02 4.34964e+01 2.04241e-04 DD step 164214999 load imb.: force 23.6% Step Time Lambda 164215000 3284300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96971e+03 1.19882e+04 1.21564e+01 5.55607e+01 -8.94855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41402e+04 -1.50409e+04 -1.23641e+05 3.11932e+04 -9.24479e+04 Temperature Pressure (bar) Constr. rmsd 3.05509e+02 -1.39614e+02 2.01936e-04 DD step 164219999 load imb.: force 22.7% Step Time Lambda 164220000 3284400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06687e+03 1.18950e+04 1.01394e+01 4.30124e+01 -8.90950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.51126e+04 -1.23182e+05 3.13248e+04 -9.18568e+04 Temperature Pressure (bar) Constr. rmsd 3.06799e+02 -7.88931e+00 2.01653e-04 DD step 164224999 load imb.: force 22.4% Step Time Lambda 164225000 3284500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93844e+03 1.20454e+04 8.52826e+00 6.38099e+01 -8.89046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47348e+04 -1.51330e+04 -1.23716e+05 3.09059e+04 -9.28104e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 5.62455e+01 1.83048e-04 DD step 164229999 load imb.: force 21.5% Step Time Lambda 164230000 3284600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01401e+03 1.18889e+04 2.33221e+01 7.22708e+01 -8.90050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39314e+04 -1.50308e+04 -1.22969e+05 3.04860e+04 -9.24827e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 2.51384e+01 1.87093e-04 DD step 164234999 load imb.: force 21.3% Step Time Lambda 164235000 3284700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91083e+03 1.20872e+04 3.99569e+01 4.05807e+01 -8.87568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39245e+04 -1.50460e+04 -1.22649e+05 3.01977e+04 -9.24510e+04 Temperature Pressure (bar) Constr. rmsd 2.95759e+02 1.93395e+00 2.08550e-04 DD step 164239999 load imb.: force 22.0% Step Time Lambda 164240000 3284800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93587e+03 1.18761e+04 2.62806e+01 6.57324e+01 -8.92362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34190e+04 -1.49211e+04 -1.22672e+05 3.07231e+04 -9.19491e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 -7.50993e+01 2.01233e-04 DD step 164244999 load imb.: force 20.8% Step Time Lambda 164245000 3284900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80445e+03 1.17784e+04 2.87293e+01 5.22161e+01 -8.90332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39946e+04 -1.48686e+04 -1.23233e+05 3.05027e+04 -9.27298e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 1.10081e+01 1.89854e-04 DD step 164249999 load imb.: force 21.3% Step Time Lambda 164250000 3285000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04173e+03 1.21389e+04 1.12680e+01 6.33993e+01 -8.88463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41474e+04 -1.52754e+04 -1.23014e+05 3.10378e+04 -9.19760e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 -2.27325e+01 1.96344e-04 DD step 164254999 load imb.: force 22.0% Step Time Lambda 164255000 3285100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07854e+03 1.18648e+04 1.76624e+01 6.49207e+01 -8.96921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34106e+04 -1.49965e+04 -1.23073e+05 3.07064e+04 -9.23669e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 -6.42362e+01 1.97341e-04 DD step 164259999 load imb.: force 24.2% Step Time Lambda 164260000 3285200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01532e+03 1.20623e+04 1.86863e+01 5.30134e+01 -8.94660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38023e+04 -1.48925e+04 -1.23012e+05 3.06507e+04 -9.23608e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 -5.20805e+01 1.95558e-04 DD step 164264999 load imb.: force 21.3% Step Time Lambda 164265000 3285300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93066e+03 1.20362e+04 1.97404e+01 5.37850e+01 -8.96830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39190e+04 -1.50300e+04 -1.23592e+05 3.05716e+04 -9.30201e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 -7.63686e+00 2.01744e-04 DD step 164269999 load imb.: force 22.2% Step Time Lambda 164270000 3285400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11191e+03 1.19176e+04 2.38830e+01 5.83544e+01 -8.91875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36222e+04 -1.50625e+04 -1.22760e+05 3.09386e+04 -9.18219e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -1.68305e+01 2.01276e-04 DD step 164274999 load imb.: force 22.0% Step Time Lambda 164275000 3285500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15283e+03 1.18726e+04 2.34169e+01 5.67823e+01 -8.92506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37822e+04 -1.50671e+04 -1.22994e+05 3.08115e+04 -9.21827e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 7.42709e+01 1.92956e-04 DD step 164279999 load imb.: force 20.1% Step Time Lambda 164280000 3285600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07618e+03 1.21091e+04 1.22164e+01 6.76763e+01 -8.92733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38625e+04 -1.51632e+04 -1.23034e+05 3.09449e+04 -9.20889e+04 Temperature Pressure (bar) Constr. rmsd 3.03077e+02 6.96650e+00 1.96227e-04 DD step 164284999 load imb.: force 20.7% Step Time Lambda 164285000 3285700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97478e+03 1.16714e+04 2.20214e+01 5.62735e+01 -8.92352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38616e+04 -1.48363e+04 -1.23209e+05 3.01202e+04 -9.30884e+04 Temperature Pressure (bar) Constr. rmsd 2.95000e+02 -7.77797e+01 1.87953e-04 DD step 164289999 load imb.: force 20.5% Step Time Lambda 164290000 3285800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25216e+03 1.20043e+04 1.73582e+01 4.78865e+01 -8.91960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43173e+04 -1.50174e+04 -1.23209e+05 3.05564e+04 -9.26527e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 2.83915e+01 1.93024e-04 DD step 164294999 load imb.: force 23.3% Step Time Lambda 164295000 3285900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02250e+03 1.16929e+04 2.84329e+01 7.47264e+01 -8.96882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32523e+04 -1.49181e+04 -1.23040e+05 3.06773e+04 -9.23628e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 6.82934e+01 2.00038e-04 DD step 164299999 load imb.: force 19.5% Step Time Lambda 164300000 3286000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16492e+03 1.19566e+04 2.62010e+01 4.74902e+01 -8.91955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43314e+04 -1.51941e+04 -1.23526e+05 3.08474e+04 -9.26784e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 -2.60744e+01 1.88414e-04 DD step 164304999 load imb.: force 25.0% Step Time Lambda 164305000 3286100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22610e+03 1.22115e+04 2.79676e+01 5.67973e+01 -8.88084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47967e+04 -1.52602e+04 -1.23343e+05 3.05738e+04 -9.27690e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 6.22014e-01 1.88131e-04 DD step 164309999 load imb.: force 25.5% Step Time Lambda 164310000 3286200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32148e+03 1.19813e+04 1.94900e+01 5.06316e+01 -8.93920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38210e+04 -1.50422e+04 -1.22882e+05 3.06065e+04 -9.22757e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 7.11413e+01 2.04698e-04 DD step 164314999 load imb.: force 21.2% Step Time Lambda 164315000 3286300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77801e+03 1.19401e+04 2.75196e+01 4.93967e+01 -8.91755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38954e+04 -1.49653e+04 -1.23241e+05 3.09386e+04 -9.23026e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -2.76224e+01 1.97351e-04 DD step 164319999 load imb.: force 21.5% Step Time Lambda 164320000 3286400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01137e+03 1.18279e+04 2.33465e+01 5.92155e+01 -8.92348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37453e+04 -1.49228e+04 -1.22981e+05 3.07258e+04 -9.22552e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 8.53261e+00 1.87191e-04 DD step 164324999 load imb.: force 19.2% Step Time Lambda 164325000 3286500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12080e+03 1.18780e+04 1.51080e+01 8.54425e+01 -8.92421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41421e+04 -1.49689e+04 -1.23254e+05 3.05608e+04 -9.26930e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 2.75076e+01 1.95078e-04 DD step 164329999 load imb.: force 20.6% Step Time Lambda 164330000 3286600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92238e+03 1.19850e+04 1.96627e+01 4.36356e+01 -8.91686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40625e+04 -1.51054e+04 -1.23366e+05 3.05455e+04 -9.28203e+04 Temperature Pressure (bar) Constr. rmsd 2.99166e+02 -8.54950e+00 1.92558e-04 DD step 164334999 load imb.: force 23.0% Step Time Lambda 164335000 3286700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76107e+03 1.16139e+04 2.01225e+01 4.33127e+01 -8.94881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34058e+04 -1.48509e+04 -1.23306e+05 3.01075e+04 -9.31990e+04 Temperature Pressure (bar) Constr. rmsd 2.94876e+02 3.48721e+01 1.97490e-04 DD step 164339999 load imb.: force 19.2% Step Time Lambda 164340000 3286800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99468e+03 1.18543e+04 2.08694e+01 6.58258e+01 -8.95646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38052e+04 -1.49358e+04 -1.23370e+05 3.05510e+04 -9.28189e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 -3.02114e+01 1.97385e-04 DD step 164344999 load imb.: force 24.2% Step Time Lambda 164345000 3286900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20645e+03 1.18190e+04 9.91060e+00 4.04433e+01 -8.95113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36292e+04 -1.50263e+04 -1.23091e+05 3.02765e+04 -9.28145e+04 Temperature Pressure (bar) Constr. rmsd 2.96531e+02 -8.75057e+01 1.99719e-04 DD step 164349999 load imb.: force 21.8% Step Time Lambda 164350000 3287000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96512e+03 1.18320e+04 2.44409e+01 6.68517e+01 -8.86544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38385e+04 -1.49512e+04 -1.22556e+05 3.04952e+04 -9.20606e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 5.09970e+01 1.89387e-04 DD step 164354999 load imb.: force 23.4% Step Time Lambda 164355000 3287100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05949e+03 1.19488e+04 1.34650e+01 6.39587e+01 -8.90954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38449e+04 -1.50967e+04 -1.22951e+05 3.06016e+04 -9.23496e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 -6.19224e+01 1.88788e-04 DD step 164359999 load imb.: force 26.8% Step Time Lambda 164360000 3287200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22294e+03 1.22888e+04 2.90496e+01 5.32032e+01 -8.89941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44464e+04 -1.51833e+04 -1.23030e+05 3.05546e+04 -9.24753e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 -1.50687e+01 1.95842e-04 DD step 164364999 load imb.: force 22.2% Step Time Lambda 164365000 3287300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14897e+03 1.20611e+04 1.97974e+01 6.00542e+01 -8.93141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40400e+04 -1.51299e+04 -1.23194e+05 3.05230e+04 -9.26710e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 7.18889e+01 2.00355e-04 DD step 164369999 load imb.: force 21.1% Step Time Lambda 164370000 3287400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99916e+03 1.19616e+04 2.52682e+01 6.71258e+01 -8.93211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39541e+04 -1.50306e+04 -1.23253e+05 2.99069e+04 -9.33457e+04 Temperature Pressure (bar) Constr. rmsd 2.92912e+02 -9.93314e+01 1.86540e-04 DD step 164374999 load imb.: force 22.0% Step Time Lambda 164375000 3287500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12239e+03 1.17159e+04 1.71662e+01 5.98378e+01 -8.91086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34737e+04 -1.48950e+04 -1.22562e+05 3.07133e+04 -9.18486e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 8.78126e+01 1.95669e-04 DD step 164379999 load imb.: force 21.5% Step Time Lambda 164380000 3287600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12144e+03 1.19902e+04 3.18412e+01 6.24119e+01 -8.86641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43662e+04 -1.51650e+04 -1.22989e+05 3.07935e+04 -9.21960e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 8.36617e+00 1.96693e-04 DD step 164384999 load imb.: force 22.4% Step Time Lambda 164385000 3287700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08306e+03 1.16675e+04 1.64724e+01 4.99619e+01 -8.95305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42971e+04 -1.48557e+04 -1.23866e+05 3.07413e+04 -9.31250e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 1.09147e+02 1.98934e-04 DD step 164389999 load imb.: force 20.1% Step Time Lambda 164390000 3287800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17766e+03 1.19828e+04 1.04300e+01 5.96932e+01 -8.93556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37599e+04 -1.52232e+04 -1.23108e+05 3.03633e+04 -9.27447e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 -1.06782e+02 1.87220e-04 DD step 164394999 load imb.: force 19.9% Step Time Lambda 164395000 3287900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97258e+03 1.19463e+04 2.28264e+01 6.78510e+01 -8.89971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.49998e+04 -1.23096e+05 3.05245e+04 -9.25711e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 1.04747e+02 2.02035e-04 DD step 164399999 load imb.: force 20.0% Step Time Lambda 164400000 3288000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88057e+03 1.18585e+04 1.32950e+01 6.28286e+01 -8.90937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30821e+04 -1.49074e+04 -1.22268e+05 3.10679e+04 -9.12001e+04 Temperature Pressure (bar) Constr. rmsd 3.04282e+02 -3.54293e+00 1.88368e-04 DD step 164404999 load imb.: force 21.1% Step Time Lambda 164405000 3288100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94555e+03 1.18165e+04 2.54960e+01 5.33104e+01 -8.91816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37154e+04 -1.49208e+04 -1.22977e+05 3.05950e+04 -9.23819e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 1.96309e+01 1.98049e-04 DD step 164409999 load imb.: force 22.9% Step Time Lambda 164410000 3288200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99480e+03 1.19225e+04 1.69543e+01 8.27824e+01 -8.88132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39078e+04 -1.50015e+04 -1.22705e+05 3.04575e+04 -9.22479e+04 Temperature Pressure (bar) Constr. rmsd 2.98304e+02 -2.31798e+01 1.92134e-04 DD step 164414999 load imb.: force 26.5% Step Time Lambda 164415000 3288300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13480e+03 1.19194e+04 1.88395e+01 6.42874e+01 -8.90778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40167e+04 -1.50898e+04 -1.23047e+05 3.01228e+04 -9.29240e+04 Temperature Pressure (bar) Constr. rmsd 2.95026e+02 8.34843e+01 1.94867e-04 DD step 164419999 load imb.: force 22.6% Step Time Lambda 164420000 3288400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87261e+03 1.19780e+04 2.43294e+01 4.87868e+01 -8.92444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40902e+04 -1.50798e+04 -1.23491e+05 3.04036e+04 -9.30871e+04 Temperature Pressure (bar) Constr. rmsd 2.97776e+02 3.36379e+01 1.90419e-04 DD step 164424999 load imb.: force 20.7% Step Time Lambda 164425000 3288500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05493e+03 1.18174e+04 2.89932e+01 7.00055e+01 -8.88648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43682e+04 -1.50276e+04 -1.23289e+05 3.08468e+04 -9.24425e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 8.57120e+01 1.95548e-04 DD step 164429999 load imb.: force 18.5% Step Time Lambda 164430000 3288600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13655e+03 1.19597e+04 2.18421e+01 7.94538e+01 -8.92196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43453e+04 -1.51264e+04 -1.23494e+05 3.10017e+04 -9.24920e+04 Temperature Pressure (bar) Constr. rmsd 3.03634e+02 5.84523e+01 1.92114e-04 DD step 164434999 load imb.: force 20.7% Step Time Lambda 164435000 3288700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02838e+03 1.18526e+04 2.05099e+01 6.89868e+01 -8.92069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33968e+04 -1.49861e+04 -1.22619e+05 3.06549e+04 -9.19645e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -7.02124e+01 1.91144e-04 DD step 164439999 load imb.: force 20.8% Step Time Lambda 164440000 3288800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97623e+03 1.16762e+04 1.79204e+01 5.59254e+01 -8.96115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35595e+04 -1.49376e+04 -1.23382e+05 3.08761e+04 -9.25062e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 3.88346e+01 1.97318e-04 DD step 164444999 load imb.: force 19.9% Step Time Lambda 164445000 3288900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90620e+03 1.17450e+04 3.06097e+01 6.62260e+01 -8.91985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38812e+04 -1.49131e+04 -1.23245e+05 3.02977e+04 -9.29470e+04 Temperature Pressure (bar) Constr. rmsd 2.96739e+02 -1.01364e+02 1.86067e-04 DD step 164449999 load imb.: force 21.8% Step Time Lambda 164450000 3289000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88274e+03 1.19419e+04 2.92381e+01 5.48534e+01 -8.91306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36649e+04 -1.50174e+04 -1.22904e+05 3.09829e+04 -9.19213e+04 Temperature Pressure (bar) Constr. rmsd 3.03450e+02 -4.80255e+01 1.98925e-04 DD step 164454999 load imb.: force 21.2% Step Time Lambda 164455000 3289100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05020e+03 1.19221e+04 1.05399e+01 6.93745e+01 -8.92662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36709e+04 -1.49840e+04 -1.22869e+05 3.07764e+04 -9.20926e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 3.50789e+01 1.92637e-04 DD step 164459999 load imb.: force 21.3% Step Time Lambda 164460000 3289200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96207e+03 1.21687e+04 1.99312e+01 8.65875e+01 -8.88240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47149e+04 -1.51595e+04 -1.23461e+05 3.06043e+04 -9.28568e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 -3.08414e+00 1.84433e-04 DD step 164464999 load imb.: force 21.9% Step Time Lambda 164465000 3289300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09114e+03 1.18790e+04 1.14943e+01 7.00583e+01 -8.92986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33538e+04 -1.49328e+04 -1.22534e+05 3.02598e+04 -9.22738e+04 Temperature Pressure (bar) Constr. rmsd 2.96368e+02 -1.79080e+01 1.93557e-04 DD step 164469999 load imb.: force 22.2% Step Time Lambda 164470000 3289400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08675e+03 1.19194e+04 1.27975e+01 5.84742e+01 -8.95857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42243e+04 -1.50554e+04 -1.23788e+05 3.01836e+04 -9.36044e+04 Temperature Pressure (bar) Constr. rmsd 2.95622e+02 -2.60922e+01 1.97182e-04 DD step 164474999 load imb.: force 19.2% Step Time Lambda 164475000 3289500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07541e+03 1.21301e+04 1.43056e+01 5.69447e+01 -8.92393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41816e+04 -1.51916e+04 -1.23336e+05 3.05317e+04 -9.28040e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 -6.17399e+01 1.81507e-04 DD step 164479999 load imb.: force 18.0% Step Time Lambda 164480000 3289600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99565e+03 1.20916e+04 2.55908e+01 4.02715e+01 -8.91426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42600e+04 -1.51139e+04 -1.23363e+05 3.05865e+04 -9.27769e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 6.38981e+01 1.94118e-04 DD step 164484999 load imb.: force 24.4% Step Time Lambda 164485000 3289700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21271e+03 1.19172e+04 8.96336e+00 5.28680e+01 -8.93998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39011e+04 -1.51655e+04 -1.23275e+05 3.04883e+04 -9.27864e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 -3.54687e+00 1.88188e-04 DD step 164489999 load imb.: force 23.5% Step Time Lambda 164490000 3289800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04736e+03 1.19374e+04 8.69653e+00 3.73841e+01 -8.94039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40535e+04 -1.50349e+04 -1.23461e+05 3.07965e+04 -9.26649e+04 Temperature Pressure (bar) Constr. rmsd 3.01624e+02 2.98307e+00 2.01574e-04 DD step 164494999 load imb.: force 20.8% Step Time Lambda 164495000 3289900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22923e+03 1.20634e+04 8.97569e+00 5.93369e+01 -8.92741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36058e+04 -1.49916e+04 -1.22510e+05 3.08248e+04 -9.16857e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 -3.49281e+01 2.01946e-04 DD step 164499999 load imb.: force 22.3% Step Time Lambda 164500000 3290000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98387e+03 1.18366e+04 2.37307e+01 5.96221e+01 -8.98034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39813e+04 -1.48903e+04 -1.23771e+05 3.02272e+04 -9.35439e+04 Temperature Pressure (bar) Constr. rmsd 2.96049e+02 5.27888e+01 2.01686e-04 DD step 164504999 load imb.: force 19.6% Step Time Lambda 164505000 3290100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11877e+03 1.17920e+04 4.40608e+00 5.91959e+01 -8.93506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40653e+04 -1.49003e+04 -1.23342e+05 3.07749e+04 -9.25669e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 1.80370e+01 1.97378e-04 DD step 164509999 load imb.: force 21.9% Step Time Lambda 164510000 3290200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08425e+03 1.20049e+04 7.49766e+00 4.37533e+01 -8.91658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44042e+04 -1.51704e+04 -1.23600e+05 3.11205e+04 -9.24794e+04 Temperature Pressure (bar) Constr. rmsd 3.04798e+02 3.06884e+01 1.92665e-04 DD step 164514999 load imb.: force 20.3% Step Time Lambda 164515000 3290300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81656e+03 1.18874e+04 1.81069e+01 6.15248e+01 -8.87595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39699e+04 -1.48340e+04 -1.22780e+05 3.04891e+04 -9.22906e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 1.80756e+01 2.02311e-04 DD step 164519999 load imb.: force 21.7% Step Time Lambda 164520000 3290400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08615e+03 1.17823e+04 1.24768e+01 5.49258e+01 -8.89923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38810e+04 -1.49410e+04 -1.22878e+05 3.10195e+04 -9.18590e+04 Temperature Pressure (bar) Constr. rmsd 3.03809e+02 5.52537e+01 1.94356e-04 DD step 164524999 load imb.: force 24.2% Step Time Lambda 164525000 3290500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19884e+03 1.19405e+04 1.33787e+01 5.98608e+01 -8.93909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43818e+04 -1.49477e+04 -1.23508e+05 3.03259e+04 -9.31819e+04 Temperature Pressure (bar) Constr. rmsd 2.97015e+02 5.37080e+01 1.97104e-04 DD step 164529999 load imb.: force 21.8% Step Time Lambda 164530000 3290600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03885e+03 1.18474e+04 1.21412e+01 9.41476e+01 -8.90458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39687e+04 -1.50978e+04 -1.23120e+05 3.04132e+04 -9.27065e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 1.12988e+02 1.99224e-04 DD step 164534999 load imb.: force 22.9% Step Time Lambda 164535000 3290700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00715e+03 1.19294e+04 2.59679e+01 5.69938e+01 -8.92589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39563e+04 -1.50616e+04 -1.23257e+05 3.05889e+04 -9.26683e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -5.83554e+01 2.08477e-04 DD step 164539999 load imb.: force 20.7% Step Time Lambda 164540000 3290800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15458e+03 1.19557e+04 1.79756e+01 9.06062e+01 -8.93132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40461e+04 -1.50319e+04 -1.23172e+05 3.07067e+04 -9.24656e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -1.59701e+01 1.99047e-04 DD step 164544999 load imb.: force 25.0% Step Time Lambda 164545000 3290900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02491e+03 1.20032e+04 1.21947e+01 6.66793e+01 -8.93564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41250e+04 -1.51189e+04 -1.23493e+05 3.08716e+04 -9.26218e+04 Temperature Pressure (bar) Constr. rmsd 3.02360e+02 3.31061e+00 1.98431e-04 DD step 164549999 load imb.: force 22.1% Step Time Lambda 164550000 3291000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90523e+03 1.18967e+04 1.09154e+01 4.33573e+01 -8.89861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37929e+04 -1.48685e+04 -1.22791e+05 3.08433e+04 -9.19480e+04 Temperature Pressure (bar) Constr. rmsd 3.02083e+02 7.74604e+01 1.95804e-04 DD step 164554999 load imb.: force 22.5% Step Time Lambda 164555000 3291100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03715e+03 1.17926e+04 9.63302e+00 5.36808e+01 -8.92487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36959e+04 -1.50401e+04 -1.23092e+05 3.07824e+04 -9.23092e+04 Temperature Pressure (bar) Constr. rmsd 3.01486e+02 1.62928e+00 1.92421e-04 DD step 164559999 load imb.: force 21.8% Step Time Lambda 164560000 3291200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08049e+03 1.18463e+04 1.64868e+01 5.63861e+01 -8.98051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40299e+04 -1.50607e+04 -1.23896e+05 3.10586e+04 -9.28374e+04 Temperature Pressure (bar) Constr. rmsd 3.04192e+02 5.70798e+01 1.86312e-04 DD step 164564999 load imb.: force 21.4% Step Time Lambda 164565000 3291300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12114e+03 1.17632e+04 1.94536e+01 5.10445e+01 -8.98565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34572e+04 -1.49034e+04 -1.23262e+05 3.02884e+04 -9.29739e+04 Temperature Pressure (bar) Constr. rmsd 2.96648e+02 -6.11112e+01 1.97968e-04 DD step 164569999 load imb.: force 24.4% Step Time Lambda 164570000 3291400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02255e+03 1.19154e+04 1.62726e+01 5.63046e+01 -8.90530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36646e+04 -1.50425e+04 -1.22749e+05 3.11055e+04 -9.16440e+04 Temperature Pressure (bar) Constr. rmsd 3.04651e+02 -1.32132e+01 2.01220e-04 DD step 164574999 load imb.: force 21.5% Step Time Lambda 164575000 3291500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24124e+03 1.20553e+04 2.17272e+01 5.22162e+01 -8.96488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45530e+04 -1.51803e+04 -1.24012e+05 3.04144e+04 -9.35973e+04 Temperature Pressure (bar) Constr. rmsd 2.97882e+02 -1.78577e+01 2.03249e-04 DD step 164579999 load imb.: force 21.5% Step Time Lambda 164580000 3291600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13026e+03 1.19656e+04 1.81217e+01 7.80950e+01 -8.94764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37872e+04 -1.49738e+04 -1.23045e+05 3.09761e+04 -9.20691e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 -2.48688e+01 1.98397e-04 DD step 164584999 load imb.: force 23.1% Step Time Lambda 164585000 3291700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04998e+03 1.18645e+04 1.88515e+01 5.12963e+01 -8.94580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36696e+04 -1.50258e+04 -1.23169e+05 3.06469e+04 -9.25218e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 -1.23406e+01 2.07031e-04 DD step 164589999 load imb.: force 21.9% Step Time Lambda 164590000 3291800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00318e+03 1.18406e+04 1.62862e+01 6.72903e+01 -8.99167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36114e+04 -1.49214e+04 -1.23522e+05 3.00027e+04 -9.35194e+04 Temperature Pressure (bar) Constr. rmsd 2.93849e+02 2.89637e+01 1.90374e-04 DD step 164594999 load imb.: force 25.0% Step Time Lambda 164595000 3291900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98757e+03 1.19094e+04 2.33811e+01 5.54642e+01 -8.88911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41788e+04 -1.50127e+04 -1.23107e+05 3.04364e+04 -9.26704e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 3.58327e+01 2.05873e-04 DD step 164599999 load imb.: force 21.4% Step Time Lambda 164600000 3292000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81946e+03 1.18965e+04 2.63396e+01 5.30387e+01 -8.87273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39790e+04 -1.49702e+04 -1.22881e+05 3.02368e+04 -9.26444e+04 Temperature Pressure (bar) Constr. rmsd 2.96143e+02 1.21017e+02 1.91937e-04 DD step 164604999 load imb.: force 23.4% Step Time Lambda 164605000 3292100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98468e+03 1.19846e+04 1.83636e+01 6.29267e+01 -8.94005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41972e+04 -1.50479e+04 -1.23595e+05 3.05534e+04 -9.30416e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 -1.51617e+01 1.97046e-04 Writing checkpoint, step 164606635 at Tue Apr 7 11:51:06 2015 DD step 164609999 load imb.: force 19.7% Step Time Lambda 164610000 3292200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06260e+03 1.18502e+04 1.38263e+01 5.38661e+01 -8.91028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41591e+04 -1.51248e+04 -1.23406e+05 3.03857e+04 -9.30204e+04 Temperature Pressure (bar) Constr. rmsd 2.97601e+02 -2.43644e+01 2.00512e-04 DD step 164614999 load imb.: force 24.6% Step Time Lambda 164615000 3292300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98713e+03 1.19239e+04 3.12017e+01 7.15341e+01 -8.90438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40502e+04 -1.51591e+04 -1.23239e+05 3.11536e+04 -9.20858e+04 Temperature Pressure (bar) Constr. rmsd 3.05122e+02 7.46809e+01 2.08370e-04 DD step 164619999 load imb.: force 19.3% Step Time Lambda 164620000 3292400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03494e+03 1.18953e+04 1.28901e+01 6.03920e+01 -8.90147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41735e+04 -1.50207e+04 -1.23205e+05 3.07959e+04 -9.24094e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 -3.51678e+01 1.91996e-04 DD step 164624999 load imb.: force 21.2% Step Time Lambda 164625000 3292500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07009e+03 1.17371e+04 2.86239e+01 6.63590e+01 -8.89833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40858e+04 -1.50215e+04 -1.23188e+05 3.06190e+04 -9.25694e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 2.91162e+01 1.88629e-04 DD step 164629999 load imb.: force 20.0% Step Time Lambda 164630000 3292600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89941e+03 1.20235e+04 2.03875e+01 6.98473e+01 -8.93322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40743e+04 -1.50641e+04 -1.23457e+05 3.03585e+04 -9.30989e+04 Temperature Pressure (bar) Constr. rmsd 2.97335e+02 -4.01213e+01 1.90345e-04 DD step 164634999 load imb.: force 21.7% Step Time Lambda 164635000 3292700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10472e+03 1.16876e+04 2.70608e+01 8.33490e+01 -8.91700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35242e+04 -1.49642e+04 -1.22756e+05 3.05744e+04 -9.21813e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 -1.40393e+02 2.02716e-04 DD step 164639999 load imb.: force 22.8% Step Time Lambda 164640000 3292800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01170e+03 1.18762e+04 2.69643e+01 5.81835e+01 -8.90291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39772e+04 -1.49651e+04 -1.22998e+05 3.06276e+04 -9.23707e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 7.01400e+01 2.15493e-04 DD step 164644999 load imb.: force 24.5% Step Time Lambda 164645000 3292900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02692e+03 1.18820e+04 2.08218e+01 5.80162e+01 -8.96104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35514e+04 -1.48755e+04 -1.23050e+05 3.04819e+04 -9.25676e+04 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 1.03982e+01 2.04556e-04 DD step 164649999 load imb.: force 21.9% Step Time Lambda 164650000 3293000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12717e+03 1.16388e+04 9.00885e+00 7.96452e+01 -8.93315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31253e+04 -1.48903e+04 -1.22492e+05 3.04581e+04 -9.20344e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 4.48596e+01 1.96028e-04 DD step 164654999 load imb.: force 24.6% Step Time Lambda 164655000 3293100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98013e+03 1.19244e+04 2.74107e+01 8.54307e+01 -8.94010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41165e+04 -1.49114e+04 -1.23412e+05 3.01417e+04 -9.32699e+04 Temperature Pressure (bar) Constr. rmsd 2.95211e+02 8.12838e+01 2.00577e-04 DD step 164659999 load imb.: force 19.7% Step Time Lambda 164660000 3293200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16846e+03 1.19077e+04 2.52919e+01 4.64049e+01 -8.86451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41715e+04 -1.49110e+04 -1.22580e+05 3.06840e+04 -9.18958e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -4.33239e+01 1.89377e-04 DD step 164664999 load imb.: force 21.6% Step Time Lambda 164665000 3293300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96024e+03 1.18330e+04 1.36145e+01 5.53363e+01 -8.94189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38098e+04 -1.49646e+04 -1.23331e+05 3.07945e+04 -9.25366e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 -4.05413e+01 1.85136e-04 DD step 164669999 load imb.: force 19.5% Step Time Lambda 164670000 3293400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99831e+03 1.20846e+04 2.57703e+01 8.23651e+01 -8.94658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42888e+04 -1.50798e+04 -1.23643e+05 3.10300e+04 -9.26134e+04 Temperature Pressure (bar) Constr. rmsd 3.03911e+02 -1.79374e+01 2.02228e-04 DD step 164674999 load imb.: force 21.8% Step Time Lambda 164675000 3293500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07374e+03 1.20731e+04 1.90357e+01 7.91173e+01 -8.94771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34544e+04 -1.50863e+04 -1.22773e+05 3.10176e+04 -9.17553e+04 Temperature Pressure (bar) Constr. rmsd 3.03790e+02 -1.06535e+02 2.04103e-04 DD step 164679999 load imb.: force 19.8% Step Time Lambda 164680000 3293600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22311e+03 1.16781e+04 1.98663e+01 5.53482e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39267e+04 -1.49487e+04 -1.23306e+05 3.04320e+04 -9.28739e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 7.92942e+01 1.93887e-04 DD step 164684999 load imb.: force 21.0% Step Time Lambda 164685000 3293700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26128e+03 1.20453e+04 1.98877e+01 6.48467e+01 -8.93636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37593e+04 -1.51133e+04 -1.22845e+05 3.07142e+04 -9.21306e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 2.31218e+01 1.95452e-04 DD step 164689999 load imb.: force 23.7% Step Time Lambda 164690000 3293800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11354e+03 1.19703e+04 8.59993e+00 5.88131e+01 -8.99816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44289e+04 -1.50802e+04 -1.24339e+05 3.08048e+04 -9.35346e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 -8.69390e+01 1.99786e-04 DD step 164694999 load imb.: force 20.1% Step Time Lambda 164695000 3293900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02583e+03 1.19403e+04 2.78918e+01 6.36444e+01 -8.96810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30863e+04 -1.49795e+04 -1.22689e+05 3.09695e+04 -9.17195e+04 Temperature Pressure (bar) Constr. rmsd 3.03319e+02 -3.17025e+01 2.06217e-04 DD step 164699999 load imb.: force 23.2% Step Time Lambda 164700000 3294000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27987e+03 1.21221e+04 7.78268e+00 7.75165e+01 -8.94501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41661e+04 -1.52536e+04 -1.23383e+05 2.99034e+04 -9.34791e+04 Temperature Pressure (bar) Constr. rmsd 2.92877e+02 -2.45789e+01 1.90494e-04 DD step 164704999 load imb.: force 24.2% Step Time Lambda 164705000 3294100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96750e+03 1.17464e+04 2.04110e+01 5.48325e+01 -8.90517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48521e+04 -1.49689e+04 -1.24084e+05 3.05295e+04 -9.35540e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 8.16505e+01 1.92253e-04 DD step 164709999 load imb.: force 21.5% Step Time Lambda 164710000 3294200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17049e+03 1.20486e+04 1.84052e+01 5.23370e+01 -8.97639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39691e+04 -1.50875e+04 -1.23531e+05 3.11305e+04 -9.24001e+04 Temperature Pressure (bar) Constr. rmsd 3.04896e+02 -3.19597e+01 1.98526e-04 DD step 164714999 load imb.: force 22.7% Step Time Lambda 164715000 3294300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96837e+03 1.17588e+04 1.60643e+01 6.75740e+01 -8.87086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41444e+04 -1.50027e+04 -1.23045e+05 3.07052e+04 -9.23396e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 6.69706e+01 2.07470e-04 DD step 164719999 load imb.: force 23.2% Step Time Lambda 164720000 3294400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78900e+03 1.17305e+04 2.62586e+01 5.21268e+01 -8.92106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30486e+04 -1.48642e+04 -1.22526e+05 3.04436e+04 -9.20819e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 7.33602e+00 2.02408e-04 DD step 164724999 load imb.: force 22.3% Step Time Lambda 164725000 3294500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20431e+03 1.20440e+04 1.98206e+01 5.15839e+01 -8.91332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45670e+04 -1.51862e+04 -1.23567e+05 3.07145e+04 -9.28522e+04 Temperature Pressure (bar) Constr. rmsd 3.00821e+02 8.24564e+01 1.98714e-04 DD step 164729999 load imb.: force 19.4% Step Time Lambda 164730000 3294600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99466e+03 1.19598e+04 1.87363e+01 8.23922e+01 -8.92457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.51058e+04 -1.23765e+05 3.09011e+04 -9.28642e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 9.69812e+01 1.99789e-04 DD step 164734999 load imb.: force 21.5% Step Time Lambda 164735000 3294700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14556e+03 1.21286e+04 1.07722e+01 5.32266e+01 -8.93766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40650e+04 -1.52909e+04 -1.23394e+05 3.02825e+04 -9.31117e+04 Temperature Pressure (bar) Constr. rmsd 2.96590e+02 2.74522e+01 1.91926e-04 DD step 164739999 load imb.: force 20.4% Step Time Lambda 164740000 3294800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87050e+03 1.18391e+04 2.63116e+01 5.29079e+01 -8.89331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31914e+04 -1.48890e+04 -1.22225e+05 3.06801e+04 -9.15447e+04 Temperature Pressure (bar) Constr. rmsd 3.00484e+02 1.52968e+01 2.08092e-04 DD step 164744999 load imb.: force 22.2% Step Time Lambda 164745000 3294900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84136e+03 1.17219e+04 2.79597e+01 5.21612e+01 -8.86606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35218e+04 -1.48984e+04 -1.22437e+05 3.04388e+04 -9.19986e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 -5.63352e+01 1.92240e-04 DD step 164749999 load imb.: force 21.1% Step Time Lambda 164750000 3295000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90832e+03 1.19385e+04 1.79871e+01 6.29038e+01 -8.92598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41248e+04 -1.51187e+04 -1.23576e+05 3.06582e+04 -9.29174e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 7.39187e+00 1.92878e-04 DD step 164754999 load imb.: force 21.7% Step Time Lambda 164755000 3295100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90425e+03 1.20145e+04 1.47338e+01 6.02139e+01 -8.91403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44678e+04 -1.48951e+04 -1.23509e+05 3.06583e+04 -9.28511e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 -4.23168e+01 1.87426e-04 DD step 164759999 load imb.: force 21.5% Step Time Lambda 164760000 3295200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92768e+03 1.18397e+04 2.76565e+01 5.93933e+01 -8.95906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42868e+04 -1.49038e+04 -1.23927e+05 3.08973e+04 -9.30294e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 -3.80960e+01 1.92397e-04 DD step 164764999 load imb.: force 21.7% Step Time Lambda 164765000 3295300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90981e+03 1.19665e+04 2.47274e+01 5.63990e+01 -8.91670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42181e+04 -1.48771e+04 -1.23305e+05 3.08807e+04 -9.24241e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 -1.02632e+01 1.93558e-04 DD step 164769999 load imb.: force 22.3% Step Time Lambda 164770000 3295400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06357e+03 1.19367e+04 2.63016e+01 6.10749e+01 -8.87330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.51652e+04 -1.22842e+05 3.07640e+04 -9.20780e+04 Temperature Pressure (bar) Constr. rmsd 3.01306e+02 1.45948e+00 1.94710e-04 DD step 164774999 load imb.: force 21.1% Step Time Lambda 164775000 3295500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04971e+03 1.19363e+04 1.04495e+01 6.61143e+01 -8.93477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40098e+04 -1.51122e+04 -1.23407e+05 2.99701e+04 -9.34371e+04 Temperature Pressure (bar) Constr. rmsd 2.93530e+02 -6.64230e+01 1.87734e-04 DD step 164779999 load imb.: force 22.0% Step Time Lambda 164780000 3295600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04509e+03 1.18797e+04 1.40871e+01 5.91632e+01 -8.92932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35347e+04 -1.50228e+04 -1.22853e+05 3.05864e+04 -9.22663e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 -1.31211e+02 1.99818e-04 DD step 164784999 load imb.: force 20.9% Step Time Lambda 164785000 3295700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77480e+03 1.21234e+04 1.86762e+01 6.18499e+01 -8.88014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41602e+04 -1.49852e+04 -1.22968e+05 3.08734e+04 -9.20946e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 4.22673e+01 2.02270e-04 DD step 164789999 load imb.: force 19.7% Step Time Lambda 164790000 3295800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14310e+03 1.17152e+04 2.77077e+01 7.57030e+01 -8.89871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32586e+04 -1.49584e+04 -1.22242e+05 3.04592e+04 -9.17831e+04 Temperature Pressure (bar) Constr. rmsd 2.98321e+02 -4.98384e+01 1.95680e-04 DD step 164794999 load imb.: force 19.9% Step Time Lambda 164795000 3295900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14296e+03 1.19675e+04 1.78113e+01 6.67373e+01 -8.93467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37649e+04 -1.51062e+04 -1.23023e+05 3.06584e+04 -9.23644e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 -4.90571e+01 1.98366e-04 DD step 164799999 load imb.: force 22.7% Step Time Lambda 164800000 3296000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01078e+03 1.18108e+04 7.81123e+00 4.88157e+01 -8.92277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44259e+04 -1.49039e+04 -1.23679e+05 3.06142e+04 -9.30651e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 9.51178e+01 1.89332e-04 DD step 164804999 load imb.: force 21.3% Step Time Lambda 164805000 3296100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86794e+03 1.17646e+04 2.78886e+01 6.40822e+01 -8.94513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35855e+04 -1.48955e+04 -1.23208e+05 3.02994e+04 -9.29084e+04 Temperature Pressure (bar) Constr. rmsd 2.96756e+02 -2.09483e+01 1.90764e-04 DD step 164809999 load imb.: force 21.7% Step Time Lambda 164810000 3296200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89548e+03 1.18362e+04 2.32296e+01 7.34901e+01 -8.91146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39043e+04 -1.49216e+04 -1.23112e+05 3.03478e+04 -9.27643e+04 Temperature Pressure (bar) Constr. rmsd 2.97230e+02 2.94479e+01 2.07800e-04 DD step 164814999 load imb.: force 23.6% Step Time Lambda 164815000 3296300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26251e+03 1.20665e+04 1.81427e+01 6.47844e+01 -8.94457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40867e+04 -1.51672e+04 -1.23288e+05 3.07030e+04 -9.25847e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 -8.46524e+01 2.00042e-04 DD step 164819999 load imb.: force 27.2% Step Time Lambda 164820000 3296400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34735e+03 1.20133e+04 1.22003e+01 7.39266e+01 -8.92679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42909e+04 -1.53027e+04 -1.23415e+05 3.01029e+04 -9.33119e+04 Temperature Pressure (bar) Constr. rmsd 2.94832e+02 6.46739e+01 2.10806e-04 DD step 164824999 load imb.: force 21.8% Step Time Lambda 164825000 3296500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15522e+03 1.19369e+04 1.28064e+01 3.82152e+01 -8.85602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42873e+04 -1.51625e+04 -1.22867e+05 3.02604e+04 -9.26065e+04 Temperature Pressure (bar) Constr. rmsd 2.96374e+02 -2.01985e+01 1.90033e-04 DD step 164829999 load imb.: force 23.6% Step Time Lambda 164830000 3296600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13562e+03 1.19253e+04 2.55851e+01 5.22813e+01 -8.93232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40077e+04 -1.50880e+04 -1.23280e+05 3.05090e+04 -9.27711e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 -1.06380e+02 1.96993e-04 DD step 164834999 load imb.: force 23.7% Step Time Lambda 164835000 3296700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06133e+03 1.17822e+04 1.54218e+01 3.81587e+01 -8.90310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42867e+04 -1.50184e+04 -1.23439e+05 3.05676e+04 -9.28715e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 -7.02620e+00 1.89170e-04 DD step 164839999 load imb.: force 20.7% Step Time Lambda 164840000 3296800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96776e+03 1.20526e+04 1.00501e+01 4.74212e+01 -8.89477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38897e+04 -1.49441e+04 -1.22704e+05 3.13245e+04 -9.13792e+04 Temperature Pressure (bar) Constr. rmsd 3.06795e+02 -7.49674e+01 1.87991e-04 DD step 164844999 load imb.: force 21.6% Step Time Lambda 164845000 3296900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08293e+03 1.21129e+04 1.82151e+01 4.88808e+01 -8.93082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44560e+04 -1.50628e+04 -1.23564e+05 3.05752e+04 -9.29889e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 -5.33912e+00 1.88186e-04 DD step 164849999 load imb.: force 20.1% Step Time Lambda 164850000 3297000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98712e+03 1.19145e+04 1.61481e+01 5.64754e+01 -8.93882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37922e+04 -1.50738e+04 -1.23280e+05 3.04484e+04 -9.28316e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 2.88621e+00 1.93622e-04 DD step 164854999 load imb.: force 21.2% Step Time Lambda 164855000 3297100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00822e+03 1.18130e+04 1.56437e+01 5.79762e+01 -8.91722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36814e+04 -1.49077e+04 -1.22866e+05 3.05699e+04 -9.22966e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 -7.79568e+01 1.98682e-04 DD step 164859999 load imb.: force 23.7% Step Time Lambda 164860000 3297200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89926e+03 1.20803e+04 1.27523e+01 3.67717e+01 -8.90173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42534e+04 -1.50031e+04 -1.23245e+05 3.08221e+04 -9.24226e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 -4.88576e+01 2.01232e-04 DD step 164864999 load imb.: force 21.7% Step Time Lambda 164865000 3297300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17451e+03 1.20382e+04 1.85496e+01 5.25973e+01 -8.92299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44692e+04 -1.51566e+04 -1.23572e+05 3.10658e+04 -9.25060e+04 Temperature Pressure (bar) Constr. rmsd 3.04262e+02 2.66086e+01 2.03792e-04 DD step 164869999 load imb.: force 21.4% Step Time Lambda 164870000 3297400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12997e+03 1.19122e+04 1.71711e+01 5.98206e+01 -8.95567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41775e+04 -1.51893e+04 -1.23804e+05 3.06849e+04 -9.31195e+04 Temperature Pressure (bar) Constr. rmsd 3.00531e+02 1.46791e+01 1.95722e-04 DD step 164874999 load imb.: force 21.0% Step Time Lambda 164875000 3297500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18985e+03 1.18130e+04 1.35228e+01 7.30221e+01 -8.98950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35954e+04 -1.49180e+04 -1.23319e+05 3.01539e+04 -9.31651e+04 Temperature Pressure (bar) Constr. rmsd 2.95331e+02 1.12180e+01 2.00824e-04 DD step 164879999 load imb.: force 20.9% Step Time Lambda 164880000 3297600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15907e+03 1.21532e+04 1.52198e+01 5.52765e+01 -8.89492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41926e+04 -1.51063e+04 -1.22865e+05 3.03761e+04 -9.24892e+04 Temperature Pressure (bar) Constr. rmsd 2.97507e+02 -3.54370e+01 1.91614e-04 DD step 164884999 load imb.: force 23.8% Step Time Lambda 164885000 3297700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90155e+03 1.20061e+04 1.98139e+01 6.16286e+01 -8.89030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43462e+04 -1.51763e+04 -1.23436e+05 3.04990e+04 -9.29374e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 9.94040e+01 1.99209e-04 DD step 164889999 load imb.: force 22.9% Step Time Lambda 164890000 3297800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03669e+03 1.19682e+04 1.46423e+01 7.27796e+01 -8.89026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41755e+04 -1.50134e+04 -1.22999e+05 3.05659e+04 -9.24334e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 2.82600e+01 1.90672e-04 DD step 164894999 load imb.: force 20.2% Step Time Lambda 164895000 3297900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05410e+03 1.18844e+04 1.43719e+01 6.28431e+01 -8.93442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37144e+04 -1.50498e+04 -1.23093e+05 3.03633e+04 -9.27294e+04 Temperature Pressure (bar) Constr. rmsd 2.97381e+02 -6.03865e+01 1.89485e-04 DD step 164899999 load imb.: force 22.9% Step Time Lambda 164900000 3298000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02834e+03 1.19491e+04 2.01755e+01 7.27597e+01 -8.92036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.49416e+04 -1.23618e+05 3.09879e+04 -9.26297e+04 Temperature Pressure (bar) Constr. rmsd 3.03499e+02 1.32327e+02 1.96067e-04 DD step 164904999 load imb.: force 22.3% Step Time Lambda 164905000 3298100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08557e+03 1.19995e+04 2.03457e+01 3.74303e+01 -8.96658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40094e+04 -1.50227e+04 -1.23555e+05 3.07927e+04 -9.27623e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 2.29299e+01 2.01161e-04 DD step 164909999 load imb.: force 22.3% Step Time Lambda 164910000 3298200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10427e+03 1.19816e+04 1.86514e+01 3.93936e+01 -8.94089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37399e+04 -1.50023e+04 -1.23007e+05 3.07004e+04 -9.23068e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 -5.27165e+01 2.08108e-04 DD step 164914999 load imb.: force 24.7% Step Time Lambda 164915000 3298300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93606e+03 1.19354e+04 2.28214e+01 5.64450e+01 -8.93215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43864e+04 -1.49738e+04 -1.23731e+05 3.04536e+04 -9.32774e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 -2.26499e+01 1.83601e-04 DD step 164919999 load imb.: force 18.4% Step Time Lambda 164920000 3298400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06691e+03 1.17687e+04 1.51644e+01 4.76436e+01 -8.91714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35672e+04 -1.49403e+04 -1.22780e+05 3.10680e+04 -9.17124e+04 Temperature Pressure (bar) Constr. rmsd 3.04284e+02 4.04177e+01 1.98129e-04 DD step 164924999 load imb.: force 19.8% Step Time Lambda 164925000 3298500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03144e+03 1.17933e+04 2.62412e+01 5.72785e+01 -8.93834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35530e+04 -1.49704e+04 -1.22999e+05 3.06575e+04 -9.23410e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 -6.21979e+00 1.93172e-04 DD step 164929999 load imb.: force 22.4% Step Time Lambda 164930000 3298600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93915e+03 1.18429e+04 2.11299e+01 4.43705e+01 -8.93325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38089e+04 -1.49437e+04 -1.23238e+05 3.07608e+04 -9.24767e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 -4.65306e+01 2.11573e-04 DD step 164934999 load imb.: force 22.8% Step Time Lambda 164935000 3298700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12759e+03 1.22054e+04 2.37182e+01 5.04306e+01 -8.98195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39304e+04 -1.51532e+04 -1.23496e+05 3.07978e+04 -9.26981e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 -3.60205e+01 1.92170e-04 DD step 164939999 load imb.: force 20.6% Step Time Lambda 164940000 3298800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99480e+03 1.19398e+04 1.82649e+01 4.61199e+01 -8.92284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41899e+04 -1.50921e+04 -1.23511e+05 3.06239e+04 -9.28875e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 -4.18056e+01 1.83140e-04 DD step 164944999 load imb.: force 19.5% Step Time Lambda 164945000 3298900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91111e+03 1.19615e+04 1.67527e+01 6.03573e+01 -8.88858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41496e+04 -1.52063e+04 -1.23292e+05 3.03710e+04 -9.29211e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 -4.23403e+01 1.92465e-04 DD step 164949999 load imb.: force 22.6% Step Time Lambda 164950000 3299000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95528e+03 1.17982e+04 1.49136e+01 6.37854e+01 -8.95109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36708e+04 -1.49735e+04 -1.23323e+05 3.03907e+04 -9.29323e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 2.35817e+01 2.00859e-04 DD step 164954999 load imb.: force 24.2% Step Time Lambda 164955000 3299100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05976e+03 1.18384e+04 1.82390e+01 5.91509e+01 -8.93183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40515e+04 -1.49791e+04 -1.23373e+05 3.06626e+04 -9.27108e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 8.15353e+01 1.86177e-04 DD step 164959999 load imb.: force 21.2% Step Time Lambda 164960000 3299200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27032e+03 1.20343e+04 1.92531e+01 5.16046e+01 -8.96777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44179e+04 -1.52980e+04 -1.24018e+05 3.07742e+04 -9.32439e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 5.54550e+01 1.98019e-04 DD step 164964999 load imb.: force 23.2% Step Time Lambda 164965000 3299300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14567e+03 1.17435e+04 5.09428e+01 5.55632e+01 -8.94098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34274e+04 -1.49697e+04 -1.22811e+05 3.06578e+04 -9.21535e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 -3.28884e+00 1.91187e-04 DD step 164969999 load imb.: force 20.3% Step Time Lambda 164970000 3299400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10440e+03 1.19619e+04 1.76592e+01 5.82157e+01 -8.94151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42646e+04 -1.49090e+04 -1.23447e+05 3.07939e+04 -9.26526e+04 Temperature Pressure (bar) Constr. rmsd 3.01599e+02 -7.54148e+01 2.00857e-04 DD step 164974999 load imb.: force 22.4% Step Time Lambda 164975000 3299500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12605e+03 1.16582e+04 2.70184e+01 6.05613e+01 -8.90213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39027e+04 -1.49488e+04 -1.23001e+05 3.02033e+04 -9.27977e+04 Temperature Pressure (bar) Constr. rmsd 2.95814e+02 3.71206e+01 1.96277e-04 DD step 164979999 load imb.: force 21.1% Step Time Lambda 164980000 3299600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18613e+03 1.20871e+04 2.15913e+01 6.34604e+01 -8.95455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44959e+04 -1.50952e+04 -1.23778e+05 3.06757e+04 -9.31025e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 -1.15451e+01 1.95510e-04 DD step 164984999 load imb.: force 23.1% Step Time Lambda 164985000 3299700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03169e+03 1.19250e+04 1.79058e+01 7.25727e+01 -8.92004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31978e+04 -1.49406e+04 -1.22292e+05 3.09328e+04 -9.13588e+04 Temperature Pressure (bar) Constr. rmsd 3.02959e+02 4.85116e+01 1.95642e-04 DD step 164989999 load imb.: force 21.8% Step Time Lambda 164990000 3299800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16850e+03 1.19315e+04 9.77505e+00 5.98923e+01 -8.91391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40223e+04 -1.50247e+04 -1.23016e+05 3.05147e+04 -9.25017e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 3.47243e+01 1.98678e-04 DD step 164994999 load imb.: force 23.3% Step Time Lambda 164995000 3299900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98952e+03 1.18370e+04 3.36182e+01 4.22214e+01 -8.86051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36299e+04 -1.51542e+04 -1.22487e+05 3.04342e+04 -9.20526e+04 Temperature Pressure (bar) Constr. rmsd 2.98076e+02 -5.72514e+01 1.89225e-04 DD step 164999999 load imb.: force 22.7% Step Time Lambda 165000000 3300000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16086e+03 1.16894e+04 1.39679e+01 6.08255e+01 -8.94271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33780e+04 -1.48939e+04 -1.22774e+05 3.01751e+04 -9.25988e+04 Temperature Pressure (bar) Constr. rmsd 2.95538e+02 1.29411e+01 1.80617e-04 DD step 165004999 load imb.: force 21.8% Step Time Lambda 165005000 3300100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17786e+03 1.19850e+04 1.89805e+01 5.41348e+01 -8.90190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39181e+04 -1.50370e+04 -1.22738e+05 3.05056e+04 -9.22325e+04 Temperature Pressure (bar) Constr. rmsd 2.98775e+02 7.42661e+01 1.94043e-04 DD step 165009999 load imb.: force 20.3% Step Time Lambda 165010000 3300200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19058e+03 1.21098e+04 8.52602e+00 5.43758e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41907e+04 -1.52378e+04 -1.23482e+05 3.06734e+04 -9.28083e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 2.05098e+01 1.91097e-04 DD step 165014999 load imb.: force 21.2% Step Time Lambda 165015000 3300300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92151e+03 1.18852e+04 1.95148e+01 5.52076e+01 -8.85039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40492e+04 -1.49180e+04 -1.22590e+05 3.06465e+04 -9.19432e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 2.24117e+01 1.95333e-04 DD step 165019999 load imb.: force 22.7% Step Time Lambda 165020000 3300400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97477e+03 1.19918e+04 3.10084e+01 6.23987e+01 -8.89805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41323e+04 -1.50017e+04 -1.23055e+05 3.10055e+04 -9.20490e+04 Temperature Pressure (bar) Constr. rmsd 3.03672e+02 1.09922e+01 2.02067e-04 DD step 165024999 load imb.: force 20.5% Step Time Lambda 165025000 3300500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04752e+03 1.20154e+04 1.07498e+01 6.84586e+01 -8.91799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43817e+04 -1.49796e+04 -1.23399e+05 3.04934e+04 -9.29057e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 1.91627e+01 1.95491e-04 DD step 165029999 load imb.: force 22.9% Step Time Lambda 165030000 3300600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81089e+03 1.17731e+04 1.83737e+01 5.77918e+01 -8.94023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36479e+04 -1.48607e+04 -1.23251e+05 3.03796e+04 -9.28710e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 1.02380e+01 2.09116e-04 DD step 165034999 load imb.: force 21.0% Step Time Lambda 165035000 3300700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05586e+03 1.19732e+04 1.52590e+01 4.97660e+01 -8.92823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35807e+04 -1.49263e+04 -1.22695e+05 3.05706e+04 -9.21247e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -5.06632e+01 2.15566e-04 DD step 165039999 load imb.: force 20.4% Step Time Lambda 165040000 3300800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13020e+03 1.19172e+04 2.47978e+01 6.62331e+01 -8.89028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39670e+04 -1.50965e+04 -1.22828e+05 3.02255e+04 -9.26025e+04 Temperature Pressure (bar) Constr. rmsd 2.96031e+02 -9.24781e+01 1.94814e-04 DD step 165044999 load imb.: force 23.5% Step Time Lambda 165045000 3300900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14891e+03 1.18548e+04 2.39315e+01 8.30916e+01 -8.93226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35989e+04 -1.50017e+04 -1.22812e+05 3.05602e+04 -9.22523e+04 Temperature Pressure (bar) Constr. rmsd 2.99310e+02 -4.89612e+01 2.03968e-04 DD step 165049999 load imb.: force 20.3% Step Time Lambda 165050000 3301000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20275e+03 1.18799e+04 1.94582e+01 5.07729e+01 -8.87347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38534e+04 -1.50575e+04 -1.22493e+05 3.04043e+04 -9.20882e+04 Temperature Pressure (bar) Constr. rmsd 2.97783e+02 -7.16036e+01 2.08335e-04 DD step 165054999 load imb.: force 24.1% Step Time Lambda 165055000 3301100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98554e+03 1.19228e+04 1.66703e+01 6.63930e+01 -8.92366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39415e+04 -1.49783e+04 -1.23165e+05 3.07521e+04 -9.24129e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 1.17187e+01 1.91158e-04 DD step 165059999 load imb.: force 24.6% Step Time Lambda 165060000 3301200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02629e+03 1.17592e+04 1.90556e+01 5.75039e+01 -8.90456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34739e+04 -1.48281e+04 -1.22486e+05 3.02396e+04 -9.22461e+04 Temperature Pressure (bar) Constr. rmsd 2.96169e+02 -1.61187e+01 1.91282e-04 Writing checkpoint, step 165064790 at Tue Apr 7 12:06:06 2015 DD step 165064999 load imb.: force 23.7% Step Time Lambda 165065000 3301300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91378e+03 1.19420e+04 1.02132e+01 4.58061e+01 -8.94656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43090e+04 -1.50677e+04 -1.23930e+05 3.07140e+04 -9.32165e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 4.63171e+01 1.91602e-04 DD step 165069999 load imb.: force 22.5% Step Time Lambda 165070000 3301400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07026e+03 1.20709e+04 1.59283e+01 4.32291e+01 -8.91851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42760e+04 -1.50618e+04 -1.23323e+05 3.07486e+04 -9.25739e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 -4.29551e+01 2.00212e-04 DD step 165074999 load imb.: force 20.6% Step Time Lambda 165075000 3301500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99478e+03 1.19331e+04 1.85024e+01 5.46705e+01 -8.92701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43498e+04 -1.50508e+04 -1.23670e+05 3.06610e+04 -9.30086e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 8.85943e+01 1.89033e-04 DD step 165079999 load imb.: force 20.7% Step Time Lambda 165080000 3301600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01686e+03 1.19069e+04 1.95062e+01 9.11996e+01 -8.91597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35055e+04 -1.49497e+04 -1.22580e+05 3.04550e+04 -9.21253e+04 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 1.21137e+02 1.89295e-04 DD step 165084999 load imb.: force 21.9% Step Time Lambda 165085000 3301700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03617e+03 1.18757e+04 2.73696e+01 4.77246e+01 -8.94630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42455e+04 -1.50627e+04 -1.23784e+05 3.10395e+04 -9.27447e+04 Temperature Pressure (bar) Constr. rmsd 3.04004e+02 -4.38596e+01 2.21984e-04 DD step 165089999 load imb.: force 21.0% Step Time Lambda 165090000 3301800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09685e+03 1.18662e+04 5.28958e+00 6.27958e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42048e+04 -1.50066e+04 -1.23327e+05 3.05228e+04 -9.28040e+04 Temperature Pressure (bar) Constr. rmsd 2.98943e+02 6.46972e+01 1.90751e-04 DD step 165094999 load imb.: force 22.7% Step Time Lambda 165095000 3301900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93399e+03 1.20348e+04 3.81064e+01 5.59853e+01 -8.91949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40028e+04 -1.50231e+04 -1.23158e+05 3.08926e+04 -9.22652e+04 Temperature Pressure (bar) Constr. rmsd 3.02565e+02 1.07744e+02 2.00712e-04 DD step 165099999 load imb.: force 21.3% Step Time Lambda 165100000 3302000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19435e+03 1.18259e+04 1.60247e+01 5.83130e+01 -8.94611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38011e+04 -1.49439e+04 -1.23111e+05 3.05879e+04 -9.25236e+04 Temperature Pressure (bar) Constr. rmsd 2.99581e+02 -4.11790e+01 2.07010e-04 DD step 165104999 load imb.: force 20.9% Step Time Lambda 165105000 3302100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04771e+03 1.20264e+04 2.53563e+01 6.89721e+01 -8.93358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36499e+04 -1.50808e+04 -1.22898e+05 3.09462e+04 -9.19519e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 1.34485e+01 1.98428e-04 DD step 165109999 load imb.: force 20.0% Step Time Lambda 165110000 3302200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10815e+03 1.18344e+04 1.35399e+01 6.13380e+01 -8.95289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31438e+04 -1.48544e+04 -1.22510e+05 3.06440e+04 -9.18656e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -1.07514e+02 2.07382e-04 DD step 165114999 load imb.: force 26.3% Step Time Lambda 165115000 3302300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22577e+03 1.17698e+04 2.24351e+01 5.86983e+01 -8.93050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41594e+04 -1.51447e+04 -1.23532e+05 3.02835e+04 -9.32489e+04 Temperature Pressure (bar) Constr. rmsd 2.96600e+02 -2.98438e+00 1.97040e-04 DD step 165119999 load imb.: force 19.9% Step Time Lambda 165120000 3302400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05963e+03 1.22793e+04 2.32045e+01 5.68732e+01 -8.95211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43728e+04 -1.51100e+04 -1.23585e+05 3.05859e+04 -9.29990e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -4.45701e+01 2.00052e-04 DD step 165124999 load imb.: force 22.1% Step Time Lambda 165125000 3302500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00859e+03 1.19524e+04 1.65435e+01 5.98146e+01 -8.93874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39627e+04 -1.49727e+04 -1.23285e+05 3.07623e+04 -9.25231e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 1.49239e+01 2.10759e-04 DD step 165129999 load imb.: force 19.1% Step Time Lambda 165130000 3302600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09153e+03 1.19820e+04 3.06786e+01 8.40128e+01 -8.89707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41472e+04 -1.49628e+04 -1.22892e+05 3.07011e+04 -9.21914e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -6.84210e+01 1.81248e-04 DD step 165134999 load imb.: force 21.9% Step Time Lambda 165135000 3302700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22019e+03 1.17134e+04 1.81955e+01 8.66700e+01 -8.94887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35866e+04 -1.49236e+04 -1.22960e+05 3.07008e+04 -9.22596e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 -6.28429e+00 1.90939e-04 DD step 165139999 load imb.: force 23.5% Step Time Lambda 165140000 3302800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98074e+03 1.20522e+04 2.76611e+01 4.65875e+01 -8.90986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40556e+04 -1.50525e+04 -1.23100e+05 3.02450e+04 -9.28546e+04 Temperature Pressure (bar) Constr. rmsd 2.96223e+02 3.34350e+01 1.98134e-04 DD step 165144999 load imb.: force 21.4% Step Time Lambda 165145000 3302900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.18360e+04 1.64379e+01 6.32341e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38803e+04 -1.49111e+04 -1.22949e+05 3.04710e+04 -9.24776e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 6.36028e+01 1.86141e-04 DD step 165149999 load imb.: force 22.5% Step Time Lambda 165150000 3303000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16053e+03 1.16775e+04 1.97633e+01 4.87927e+01 -8.88424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.50113e+04 -1.22701e+05 3.06369e+04 -9.20636e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 1.01074e+02 1.91944e-04 DD step 165154999 load imb.: force 23.3% Step Time Lambda 165155000 3303100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84160e+03 1.21133e+04 2.79350e+01 6.50444e+01 -8.93578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.50525e+04 -1.23419e+05 3.07911e+04 -9.26282e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 2.08776e+01 2.02439e-04 DD step 165159999 load imb.: force 23.0% Step Time Lambda 165160000 3303200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09458e+03 1.19541e+04 1.10480e+01 5.76982e+01 -8.91028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41202e+04 -1.50487e+04 -1.23154e+05 3.01640e+04 -9.29904e+04 Temperature Pressure (bar) Constr. rmsd 2.95430e+02 -1.49902e+01 1.93250e-04 DD step 165164999 load imb.: force 19.3% Step Time Lambda 165165000 3303300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96682e+03 1.18420e+04 3.06606e+01 6.61273e+01 -8.95245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34583e+04 -1.49679e+04 -1.23045e+05 3.11815e+04 -9.18636e+04 Temperature Pressure (bar) Constr. rmsd 3.05395e+02 3.61863e+01 2.05603e-04 DD step 165169999 load imb.: force 21.5% Step Time Lambda 165170000 3303400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95400e+03 1.18622e+04 1.55125e+01 5.32239e+01 -8.92542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38950e+04 -1.49584e+04 -1.23223e+05 3.05770e+04 -9.26457e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -3.76030e+01 1.98187e-04 DD step 165174999 load imb.: force 22.2% Step Time Lambda 165175000 3303500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97891e+03 1.19212e+04 1.09002e+01 5.13089e+01 -8.87322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40186e+04 -1.51445e+04 -1.22933e+05 3.07536e+04 -9.21794e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 -3.49210e+01 1.93181e-04 DD step 165179999 load imb.: force 19.5% Step Time Lambda 165180000 3303600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05341e+03 1.17607e+04 2.68139e+01 5.01581e+01 -8.84363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40469e+04 -1.49377e+04 -1.22530e+05 3.07812e+04 -9.17486e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 1.45494e+02 2.03157e-04 DD step 165184999 load imb.: force 19.8% Step Time Lambda 165185000 3303700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00905e+03 1.18823e+04 1.69337e+01 4.25650e+01 -8.90991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40876e+04 -1.48898e+04 -1.23126e+05 3.03090e+04 -9.28167e+04 Temperature Pressure (bar) Constr. rmsd 2.96850e+02 -6.67049e+01 1.89510e-04 DD step 165189999 load imb.: force 23.8% Step Time Lambda 165190000 3303800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13848e+03 1.23279e+04 1.65342e+01 6.49844e+01 -8.92541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47057e+04 -1.52199e+04 -1.23632e+05 3.04343e+04 -9.31975e+04 Temperature Pressure (bar) Constr. rmsd 2.98076e+02 1.63365e+01 1.96916e-04 DD step 165194999 load imb.: force 21.0% Step Time Lambda 165195000 3303900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92569e+03 1.21079e+04 2.32924e+01 6.22017e+01 -8.89014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41621e+04 -1.50550e+04 -1.22999e+05 3.07540e+04 -9.22454e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 -2.99329e+01 2.04946e-04 DD step 165199999 load imb.: force 20.3% Step Time Lambda 165200000 3304000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94636e+03 1.18052e+04 1.59767e+01 5.83260e+01 -8.89990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36494e+04 -1.51286e+04 -1.22951e+05 3.05292e+04 -9.24219e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 -2.31592e+01 1.94279e-04 DD step 165204999 load imb.: force 21.7% Step Time Lambda 165205000 3304100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07774e+03 1.18602e+04 2.67770e+01 6.60966e+01 -8.93335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37999e+04 -1.50523e+04 -1.23155e+05 3.04760e+04 -9.26788e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 1.14403e+01 1.96883e-04 DD step 165209999 load imb.: force 21.9% Step Time Lambda 165210000 3304200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12529e+03 1.18599e+04 7.42475e+00 5.18749e+01 -8.89922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41507e+04 -1.50343e+04 -1.23133e+05 3.04682e+04 -9.26645e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 7.37655e+01 2.07452e-04 DD step 165214999 load imb.: force 22.9% Step Time Lambda 165215000 3304300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07573e+03 1.20006e+04 1.30413e+01 6.70463e+01 -8.95797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36596e+04 -1.51628e+04 -1.23246e+05 3.09761e+04 -9.22696e+04 Temperature Pressure (bar) Constr. rmsd 3.03383e+02 -7.77719e+01 2.04226e-04 DD step 165219999 load imb.: force 21.0% Step Time Lambda 165220000 3304400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08767e+03 1.18007e+04 1.12010e+01 5.49818e+01 -8.90810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40414e+04 -1.49000e+04 -1.23068e+05 3.01837e+04 -9.28841e+04 Temperature Pressure (bar) Constr. rmsd 2.95623e+02 7.32731e+01 2.02374e-04 DD step 165224999 load imb.: force 20.6% Step Time Lambda 165225000 3304500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07608e+03 1.19365e+04 1.06976e+01 6.95903e+01 -8.85297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.51306e+04 -1.22777e+05 3.11987e+04 -9.15782e+04 Temperature Pressure (bar) Constr. rmsd 3.05564e+02 2.84101e+00 1.96350e-04 DD step 165229999 load imb.: force 21.6% Step Time Lambda 165230000 3304600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94719e+03 1.20330e+04 2.11756e+01 4.36730e+01 -8.96330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41471e+04 -1.51257e+04 -1.23861e+05 3.11483e+04 -9.27125e+04 Temperature Pressure (bar) Constr. rmsd 3.05070e+02 -1.08438e+01 1.99002e-04 DD step 165234999 load imb.: force 20.5% Step Time Lambda 165235000 3304700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95556e+03 1.19570e+04 2.05382e+01 5.53448e+01 -8.87849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42007e+04 -1.50457e+04 -1.23043e+05 3.11126e+04 -9.19302e+04 Temperature Pressure (bar) Constr. rmsd 3.04721e+02 1.69121e+01 1.96672e-04 DD step 165239999 load imb.: force 21.2% Step Time Lambda 165240000 3304800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26019e+03 1.18161e+04 1.90202e+01 5.64834e+01 -8.90920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42455e+04 -1.51364e+04 -1.23322e+05 3.05241e+04 -9.27981e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 1.08024e+02 1.89735e-04 DD step 165244999 load imb.: force 19.9% Step Time Lambda 165245000 3304900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97144e+03 1.19174e+04 1.05406e+01 6.27962e+01 -8.88429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37683e+04 -1.49539e+04 -1.22603e+05 3.06479e+04 -9.19550e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 2.98579e+01 2.04896e-04 DD step 165249999 load imb.: force 20.1% Step Time Lambda 165250000 3305000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28312e+03 1.20214e+04 1.61317e+01 6.54463e+01 -9.00906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39981e+04 -1.51838e+04 -1.23886e+05 3.05959e+04 -9.32906e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 -4.32992e+01 2.01533e-04 DD step 165254999 load imb.: force 26.9% Step Time Lambda 165255000 3305100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16648e+03 1.17385e+04 1.70853e+01 8.35528e+01 -8.86477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42056e+04 -1.50117e+04 -1.22859e+05 3.06329e+04 -9.22265e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -1.19389e+02 1.89670e-04 DD step 165259999 load imb.: force 20.2% Step Time Lambda 165260000 3305200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14239e+03 1.20350e+04 1.93465e+01 7.19029e+01 -8.95346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37083e+04 -1.51141e+04 -1.23088e+05 3.05932e+04 -9.24952e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 -3.57231e+01 1.98968e-04 DD step 165264999 load imb.: force 23.4% Step Time Lambda 165265000 3305300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12979e+03 1.20084e+04 1.10557e+01 8.09881e+01 -8.91754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38476e+04 -1.50667e+04 -1.22859e+05 3.07831e+04 -9.20763e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 -3.90246e-01 1.94855e-04 DD step 165269999 load imb.: force 22.7% Step Time Lambda 165270000 3305400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19519e+03 1.19889e+04 1.29549e+01 5.79390e+01 -8.94039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41129e+04 -1.51557e+04 -1.23417e+05 3.08118e+04 -9.26057e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 3.48623e+00 1.95097e-04 DD step 165274999 load imb.: force 21.1% Step Time Lambda 165275000 3305500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16410e+03 1.17729e+04 1.19891e+01 5.52214e+01 -8.91258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36659e+04 -1.49094e+04 -1.22697e+05 3.04562e+04 -9.22407e+04 Temperature Pressure (bar) Constr. rmsd 2.98291e+02 2.20522e+01 2.11719e-04 DD step 165279999 load imb.: force 20.4% Step Time Lambda 165280000 3305600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94373e+03 1.16934e+04 1.49673e+01 6.91533e+01 -8.91040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31351e+04 -1.48817e+04 -1.22400e+05 3.06610e+04 -9.17386e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 1.55957e+01 2.06376e-04 DD step 165284999 load imb.: force 20.0% Step Time Lambda 165285000 3305700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03081e+03 1.21191e+04 1.20150e+01 6.34520e+01 -8.96163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41106e+04 -1.51593e+04 -1.23661e+05 3.10241e+04 -9.26368e+04 Temperature Pressure (bar) Constr. rmsd 3.03853e+02 -5.37235e+00 2.01703e-04 DD step 165289999 load imb.: force 19.8% Step Time Lambda 165290000 3305800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80425e+03 1.19735e+04 1.27247e+01 6.90168e+01 -8.87197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44572e+04 -1.49823e+04 -1.23300e+05 3.09732e+04 -9.23266e+04 Temperature Pressure (bar) Constr. rmsd 3.03355e+02 -1.60976e+01 2.05193e-04 DD step 165294999 load imb.: force 20.7% Step Time Lambda 165295000 3305900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10454e+03 1.15832e+04 1.56540e+01 5.61730e+01 -8.99961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35114e+04 -1.48518e+04 -1.23600e+05 3.08474e+04 -9.27524e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 2.36617e+01 1.95698e-04 DD step 165299999 load imb.: force 22.6% Step Time Lambda 165300000 3306000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08789e+03 1.20612e+04 1.25053e+01 6.31664e+01 -8.93481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41863e+04 -1.50649e+04 -1.23375e+05 3.02828e+04 -9.30917e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 1.13273e+01 1.89084e-04 DD step 165304999 load imb.: force 24.1% Step Time Lambda 165305000 3306100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99394e+03 1.18197e+04 1.55159e+01 6.69306e+01 -8.95569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36541e+04 -1.50215e+04 -1.23336e+05 3.06643e+04 -9.26721e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 -5.45342e+01 1.84896e-04 DD step 165309999 load imb.: force 21.4% Step Time Lambda 165310000 3306200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02827e+03 1.17981e+04 9.71549e+00 5.77242e+01 -8.93139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31006e+04 -1.48641e+04 -1.22385e+05 3.09898e+04 -9.13948e+04 Temperature Pressure (bar) Constr. rmsd 3.03518e+02 -4.29155e+01 1.88112e-04 DD step 165314999 load imb.: force 20.9% Step Time Lambda 165315000 3306300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96614e+03 1.19444e+04 1.11422e+01 5.86558e+01 -8.93259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37616e+04 -1.50107e+04 -1.23118e+05 3.06413e+04 -9.24765e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 3.32528e+01 2.06675e-04 DD step 165319999 load imb.: force 24.1% Step Time Lambda 165320000 3306400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06531e+03 1.17693e+04 1.78938e+01 5.94412e+01 -8.98860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40075e+04 -1.49658e+04 -1.23947e+05 3.05460e+04 -9.34015e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -7.97013e+01 1.98908e-04 DD step 165324999 load imb.: force 20.5% Step Time Lambda 165325000 3306500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17874e+03 1.19213e+04 7.27240e+00 6.19926e+01 -8.98393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39057e+04 -1.49649e+04 -1.23541e+05 3.07955e+04 -9.27451e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 -2.90445e+00 2.03300e-04 DD step 165329999 load imb.: force 25.7% Step Time Lambda 165330000 3306600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08204e+03 1.18687e+04 2.64370e+01 6.66077e+01 -8.91614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42235e+04 -1.50988e+04 -1.23440e+05 3.06169e+04 -9.28231e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 -9.12265e+00 1.91139e-04 DD step 165334999 load imb.: force 19.9% Step Time Lambda 165335000 3306700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15206e+03 1.19501e+04 2.98344e+01 6.33666e+01 -8.95445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37727e+04 -1.49046e+04 -1.23027e+05 3.03501e+04 -9.26764e+04 Temperature Pressure (bar) Constr. rmsd 2.97252e+02 3.42879e+00 2.05600e-04 DD step 165339999 load imb.: force 22.2% Step Time Lambda 165340000 3306800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12581e+03 1.20612e+04 1.92630e+01 5.93702e+01 -8.91376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44424e+04 -1.50649e+04 -1.23379e+05 3.01989e+04 -9.31804e+04 Temperature Pressure (bar) Constr. rmsd 2.95772e+02 -2.39083e+01 2.03972e-04 DD step 165344999 load imb.: force 21.5% Step Time Lambda 165345000 3306900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10415e+03 1.16926e+04 1.24867e+01 6.98162e+01 -8.96090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36566e+04 -1.49583e+04 -1.23345e+05 3.05290e+04 -9.28159e+04 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 -3.39316e+01 1.99145e-04 DD step 165349999 load imb.: force 20.5% Step Time Lambda 165350000 3307000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11257e+03 1.20802e+04 1.24673e+01 4.49814e+01 -8.91516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45749e+04 -1.50764e+04 -1.23553e+05 3.07444e+04 -9.28083e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 7.71065e+01 1.91812e-04 DD step 165354999 load imb.: force 23.9% Step Time Lambda 165355000 3307100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23654e+03 1.18188e+04 8.12166e+00 6.59452e+01 -8.89646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40259e+04 -1.50639e+04 -1.22925e+05 3.09884e+04 -9.19366e+04 Temperature Pressure (bar) Constr. rmsd 3.03504e+02 5.10037e+01 1.98488e-04 DD step 165359999 load imb.: force 20.5% Step Time Lambda 165360000 3307200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25040e+03 1.17684e+04 9.91094e+00 5.52220e+01 -8.95179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44062e+04 -1.50719e+04 -1.23912e+05 3.10986e+04 -9.28134e+04 Temperature Pressure (bar) Constr. rmsd 3.04584e+02 7.60389e+01 1.97240e-04 DD step 165364999 load imb.: force 22.9% Step Time Lambda 165365000 3307300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00581e+03 1.17792e+04 1.48185e+01 5.83155e+01 -8.99855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32188e+04 -1.49790e+04 -1.23325e+05 3.05751e+04 -9.27501e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -9.24858e+01 1.92853e-04 DD step 165369999 load imb.: force 24.6% Step Time Lambda 165370000 3307400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05652e+03 1.18917e+04 1.76452e+01 3.76724e+01 -8.98365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39603e+04 -1.50306e+04 -1.23824e+05 3.03016e+04 -9.35222e+04 Temperature Pressure (bar) Constr. rmsd 2.96777e+02 -1.72974e+00 2.03995e-04 DD step 165374999 load imb.: force 23.9% Step Time Lambda 165375000 3307500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00287e+03 1.17793e+04 2.50810e+01 6.58070e+01 -8.95760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37441e+04 -1.48295e+04 -1.23276e+05 3.03364e+04 -9.29401e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 6.48960e+01 1.88355e-04 DD step 165379999 load imb.: force 22.2% Step Time Lambda 165380000 3307600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04597e+03 1.19323e+04 1.27401e+01 4.42252e+01 -8.94382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39998e+04 -1.51502e+04 -1.23553e+05 3.03338e+04 -9.32192e+04 Temperature Pressure (bar) Constr. rmsd 2.97092e+02 2.98460e+01 1.97347e-04 DD step 165384999 load imb.: force 22.9% Step Time Lambda 165385000 3307700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97194e+03 1.17293e+04 1.21434e+01 7.36443e+01 -8.96402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35449e+04 -1.49030e+04 -1.23301e+05 3.06082e+04 -9.26929e+04 Temperature Pressure (bar) Constr. rmsd 2.99780e+02 -4.32209e+01 1.93375e-04 DD step 165389999 load imb.: force 21.6% Step Time Lambda 165390000 3307800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04891e+03 1.16873e+04 7.00404e+00 3.64751e+01 -8.94405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36012e+04 -1.50103e+04 -1.23272e+05 3.16488e+04 -9.16235e+04 Temperature Pressure (bar) Constr. rmsd 3.09972e+02 1.84527e+01 2.15517e-04 DD step 165394999 load imb.: force 20.3% Step Time Lambda 165395000 3307900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07758e+03 1.18622e+04 2.13410e+01 5.55042e+01 -8.91155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35942e+04 -1.50496e+04 -1.22743e+05 3.07490e+04 -9.19937e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 -8.85622e+00 1.98411e-04 DD step 165399999 load imb.: force 24.5% Step Time Lambda 165400000 3308000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17683e+03 1.17441e+04 2.08908e+01 4.31991e+01 -8.92033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40145e+04 -1.49387e+04 -1.23171e+05 3.08035e+04 -9.23680e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 4.85869e+01 1.96725e-04 DD step 165404999 load imb.: force 22.9% Step Time Lambda 165405000 3308100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93426e+03 1.17617e+04 2.10858e+01 5.44980e+01 -8.89679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34639e+04 -1.49629e+04 -1.22623e+05 3.06522e+04 -9.19710e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -4.76630e+01 1.98241e-04 DD step 165409999 load imb.: force 21.6% Step Time Lambda 165410000 3308200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99765e+03 1.18846e+04 2.12230e+01 5.98797e+01 -8.92635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41401e+04 -1.49751e+04 -1.23415e+05 3.05333e+04 -9.28820e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 6.66737e+01 2.01111e-04 DD step 165414999 load imb.: force 22.7% Step Time Lambda 165415000 3308300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01017e+03 1.17464e+04 1.37847e+01 4.92050e+01 -8.97916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38445e+04 -1.49578e+04 -1.23774e+05 3.03948e+04 -9.33795e+04 Temperature Pressure (bar) Constr. rmsd 2.97690e+02 -2.64107e+01 1.91620e-04 DD step 165419999 load imb.: force 21.5% Step Time Lambda 165420000 3308400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16730e+03 1.18893e+04 7.23973e+00 4.52212e+01 -8.94816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39904e+04 -1.50943e+04 -1.23457e+05 3.10997e+04 -9.23575e+04 Temperature Pressure (bar) Constr. rmsd 3.04594e+02 4.90334e+01 2.01840e-04 DD step 165424999 load imb.: force 21.3% Step Time Lambda 165425000 3308500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98829e+03 1.17871e+04 1.69206e+01 4.99651e+01 -8.96348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38562e+04 -1.50119e+04 -1.23661e+05 3.11223e+04 -9.25383e+04 Temperature Pressure (bar) Constr. rmsd 3.04815e+02 -1.05938e+01 1.92405e-04 DD step 165429999 load imb.: force 21.4% Step Time Lambda 165430000 3308600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04251e+03 1.18315e+04 8.61117e+00 6.35764e+01 -8.91070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40974e+04 -1.48914e+04 -1.23150e+05 3.02329e+04 -9.29168e+04 Temperature Pressure (bar) Constr. rmsd 2.96105e+02 2.90516e+01 1.98749e-04 DD step 165434999 load imb.: force 22.1% Step Time Lambda 165435000 3308700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04760e+03 1.21132e+04 1.19398e+01 5.26012e+01 -8.95312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47425e+04 -1.50719e+04 -1.24120e+05 3.03909e+04 -9.37294e+04 Temperature Pressure (bar) Constr. rmsd 2.97652e+02 8.04872e+01 1.95237e-04 DD step 165439999 load imb.: force 22.1% Step Time Lambda 165440000 3308800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01546e+03 1.18450e+04 1.14609e+01 7.48607e+01 -8.95670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33160e+04 -1.49968e+04 -1.22933e+05 3.05784e+04 -9.23546e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 -9.57764e+01 1.87078e-04 DD step 165444999 load imb.: force 21.9% Step Time Lambda 165445000 3308900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17203e+03 1.19648e+04 2.43061e+01 4.58798e+01 -8.95194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.51821e+04 -1.23922e+05 3.09339e+04 -9.29881e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 -6.83540e+01 1.93216e-04 DD step 165449999 load imb.: force 22.2% Step Time Lambda 165450000 3309000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01991e+03 1.20142e+04 8.57984e+00 6.94089e+01 -8.93274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40727e+04 -1.50828e+04 -1.23371e+05 3.03536e+04 -9.30172e+04 Temperature Pressure (bar) Constr. rmsd 2.97286e+02 7.68104e+01 1.98243e-04 DD step 165454999 load imb.: force 26.4% Step Time Lambda 165455000 3309100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05091e+03 1.18281e+04 1.09240e+01 5.38434e+01 -8.98058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37151e+04 -1.50641e+04 -1.23641e+05 3.09329e+04 -9.27082e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 -4.74291e+01 2.03230e-04 DD step 165459999 load imb.: force 20.3% Step Time Lambda 165460000 3309200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14879e+03 1.19954e+04 1.63995e+01 9.51292e+01 -8.98051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41701e+04 -1.51630e+04 -1.23882e+05 3.10989e+04 -9.27835e+04 Temperature Pressure (bar) Constr. rmsd 3.04586e+02 -2.66522e+01 2.05727e-04 DD step 165464999 load imb.: force 21.2% Step Time Lambda 165465000 3309300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03477e+03 1.18977e+04 8.67158e+00 5.09475e+01 -8.92550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42566e+04 -1.49405e+04 -1.23460e+05 3.10147e+04 -9.24454e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 4.15883e-01 1.94001e-04 DD step 165469999 load imb.: force 21.2% Step Time Lambda 165470000 3309400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12232e+03 1.20904e+04 1.46893e+01 5.28908e+01 -8.98577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43281e+04 -1.51746e+04 -1.24080e+05 3.13991e+04 -9.26811e+04 Temperature Pressure (bar) Constr. rmsd 3.07527e+02 6.48826e+00 2.05008e-04 DD step 165474999 load imb.: force 23.2% Step Time Lambda 165475000 3309500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12368e+03 1.19763e+04 2.55859e+01 8.46603e+01 -9.03426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35171e+04 -1.49580e+04 -1.23608e+05 3.06214e+04 -9.29861e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -5.69224e+01 1.99248e-04 DD step 165479999 load imb.: force 19.4% Step Time Lambda 165480000 3309600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17995e+03 1.21002e+04 2.55215e+01 6.41892e+01 -8.90807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40619e+04 -1.52510e+04 -1.23024e+05 3.08512e+04 -9.21724e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 -7.28722e+00 2.09990e-04 DD step 165484999 load imb.: force 22.6% Step Time Lambda 165485000 3309700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13528e+03 1.19294e+04 3.51132e+01 6.30722e+01 -8.87411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40058e+04 -1.50899e+04 -1.22674e+05 3.04721e+04 -9.22018e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 3.31740e+01 1.96735e-04 DD step 165489999 load imb.: force 21.6% Step Time Lambda 165490000 3309800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03638e+03 1.18199e+04 1.79781e+01 5.04376e+01 -8.89917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38694e+04 -1.49973e+04 -1.22934e+05 3.07555e+04 -9.21782e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 6.83960e+01 2.09276e-04 DD step 165494999 load imb.: force 21.9% Step Time Lambda 165495000 3309900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12716e+03 1.18950e+04 2.09533e+01 6.16133e+01 -8.93474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42689e+04 -1.49848e+04 -1.23496e+05 3.06391e+04 -9.28572e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 2.11272e+01 1.98710e-04 DD step 165499999 load imb.: force 22.0% Step Time Lambda 165500000 3310000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09611e+03 1.20375e+04 6.54763e+00 5.95060e+01 -8.93209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.51324e+04 -1.23740e+05 3.03862e+04 -9.33534e+04 Temperature Pressure (bar) Constr. rmsd 2.97606e+02 5.81813e+01 2.06429e-04 DD step 165504999 load imb.: force 21.2% Step Time Lambda 165505000 3310100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00035e+03 1.17859e+04 2.08262e+01 5.77240e+01 -8.97863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33552e+04 -1.49779e+04 -1.23255e+05 3.04978e+04 -9.27567e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -2.24648e+01 1.93515e-04 DD step 165509999 load imb.: force 21.0% Step Time Lambda 165510000 3310200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12400e+03 1.18454e+04 1.47096e+01 5.23858e+01 -8.94428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39661e+04 -1.50046e+04 -1.23377e+05 3.03427e+04 -9.30343e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 1.44438e+01 1.89524e-04 DD step 165514999 load imb.: force 21.4% Step Time Lambda 165515000 3310300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85277e+03 1.18647e+04 2.02252e+01 4.46917e+01 -8.98401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36772e+04 -1.48820e+04 -1.23617e+05 3.06703e+04 -9.29466e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 -6.76005e+01 1.92534e-04 DD step 165519999 load imb.: force 23.0% Step Time Lambda 165520000 3310400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06544e+03 1.18933e+04 1.87151e+01 5.84349e+01 -8.93357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42771e+04 -1.51816e+04 -1.23759e+05 3.05006e+04 -9.32579e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 -6.97510e+01 1.95205e-04 Writing checkpoint, step 165522740 at Tue Apr 7 12:21:06 2015 DD step 165524999 load imb.: force 20.0% Step Time Lambda 165525000 3310500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06286e+03 1.16747e+04 1.08510e+01 7.00344e+01 -8.93648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40629e+04 -1.49425e+04 -1.23552e+05 3.08884e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 3.02524e+02 -1.57398e+01 1.96944e-04 DD step 165529999 load imb.: force 23.5% Step Time Lambda 165530000 3310600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01785e+03 1.18095e+04 1.94243e+01 5.97665e+01 -8.90270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38640e+04 -1.48421e+04 -1.22827e+05 3.06119e+04 -9.22147e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 1.14528e+01 2.00071e-04 DD step 165534999 load imb.: force 25.9% Step Time Lambda 165535000 3310700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10546e+03 1.17683e+04 1.42556e+01 6.16067e+01 -8.94754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42249e+04 -1.51088e+04 -1.23859e+05 3.05470e+04 -9.33123e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 7.11113e+01 1.92089e-04 DD step 165539999 load imb.: force 20.4% Step Time Lambda 165540000 3310800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00435e+03 1.19339e+04 1.83754e+01 5.72175e+01 -8.97056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42611e+04 -1.50005e+04 -1.23953e+05 3.09138e+04 -9.30396e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 8.31334e+01 2.04124e-04 DD step 165544999 load imb.: force 21.6% Step Time Lambda 165545000 3310900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99079e+03 1.16351e+04 2.80619e+01 5.70143e+01 -8.96861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37228e+04 -1.49591e+04 -1.23657e+05 3.06394e+04 -9.30176e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 5.93788e+01 1.99727e-04 DD step 165549999 load imb.: force 22.5% Step Time Lambda 165550000 3311000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13085e+03 1.17097e+04 1.36906e+01 4.87811e+01 -8.88970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38732e+04 -1.48730e+04 -1.22740e+05 3.05551e+04 -9.21851e+04 Temperature Pressure (bar) Constr. rmsd 2.99260e+02 -4.40657e+01 1.89696e-04 DD step 165554999 load imb.: force 22.1% Step Time Lambda 165555000 3311100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00457e+03 1.18302e+04 1.86689e+01 4.89311e+01 -9.00890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34927e+04 -1.49856e+04 -1.23665e+05 3.06634e+04 -9.30015e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 -1.07052e+02 1.93233e-04 DD step 165559999 load imb.: force 22.1% Step Time Lambda 165560000 3311200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19169e+03 1.19818e+04 1.34057e+01 5.34304e+01 -9.00239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38550e+04 -1.50324e+04 -1.23671e+05 3.07386e+04 -9.29324e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 -5.08020e+01 2.04287e-04 DD step 165564999 load imb.: force 19.4% Step Time Lambda 165565000 3311300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05763e+03 1.20330e+04 2.17838e+01 4.44647e+01 -8.89616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48561e+04 -1.50734e+04 -1.23734e+05 3.03953e+04 -9.33388e+04 Temperature Pressure (bar) Constr. rmsd 2.97695e+02 -6.72727e+00 1.96960e-04 DD step 165569999 load imb.: force 24.2% Step Time Lambda 165570000 3311400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04042e+03 1.18699e+04 1.89435e+01 3.47600e+01 -8.92438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41291e+04 -1.49955e+04 -1.23404e+05 3.02620e+04 -9.31424e+04 Temperature Pressure (bar) Constr. rmsd 2.96389e+02 9.22408e+01 1.90017e-04 DD step 165574999 load imb.: force 22.9% Step Time Lambda 165575000 3311500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97968e+03 1.19293e+04 2.46026e+01 8.79948e+01 -8.92528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39871e+04 -1.49431e+04 -1.23161e+05 3.07454e+04 -9.24160e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 8.70593e+01 1.87532e-04 DD step 165579999 load imb.: force 22.2% Step Time Lambda 165580000 3311600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00330e+03 1.19593e+04 1.76061e+01 5.70040e+01 -8.91263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40976e+04 -1.49160e+04 -1.23103e+05 3.07444e+04 -9.23584e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 -6.62170e-01 1.99441e-04 DD step 165584999 load imb.: force 24.1% Step Time Lambda 165585000 3311700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91314e+03 1.19557e+04 9.46581e+00 7.76246e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31932e+04 -1.48611e+04 -1.22250e+05 3.07900e+04 -9.14597e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 -4.25893e+01 2.02418e-04 DD step 165589999 load imb.: force 23.7% Step Time Lambda 165590000 3311800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98453e+03 1.17682e+04 1.51513e+01 5.80593e+01 -8.95594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41985e+04 -1.49522e+04 -1.23884e+05 3.00615e+04 -9.38227e+04 Temperature Pressure (bar) Constr. rmsd 2.94425e+02 -5.39106e+01 1.90189e-04 DD step 165594999 load imb.: force 22.6% Step Time Lambda 165595000 3311900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02092e+03 1.16836e+04 1.47913e+01 6.20879e+01 -8.91339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36128e+04 -1.50801e+04 -1.23045e+05 3.10421e+04 -9.20034e+04 Temperature Pressure (bar) Constr. rmsd 3.04029e+02 -8.08530e+01 1.99089e-04 DD step 165599999 load imb.: force 20.5% Step Time Lambda 165600000 3312000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11802e+03 1.20941e+04 1.67020e+01 6.57789e+01 -8.94289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37401e+04 -1.50966e+04 -1.22971e+05 3.06704e+04 -9.23006e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 -9.76372e+01 1.93752e-04 DD step 165604999 load imb.: force 23.9% Step Time Lambda 165605000 3312100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.19904e+04 1.91172e+01 5.34861e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41249e+04 -1.51161e+04 -1.23208e+05 3.06232e+04 -9.25852e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 1.46754e+01 1.96737e-04 DD step 165609999 load imb.: force 21.7% Step Time Lambda 165610000 3312200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84233e+03 1.18731e+04 1.23090e+01 5.44836e+01 -8.93579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41261e+04 -1.49934e+04 -1.23695e+05 3.06509e+04 -9.30442e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 3.36054e+01 1.99793e-04 DD step 165614999 load imb.: force 20.0% Step Time Lambda 165615000 3312300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91778e+03 1.19937e+04 1.27590e+01 7.14311e+01 -8.90487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36734e+04 -1.49210e+04 -1.22647e+05 3.03115e+04 -9.23359e+04 Temperature Pressure (bar) Constr. rmsd 2.96874e+02 6.25746e+00 1.86507e-04 DD step 165619999 load imb.: force 22.2% Step Time Lambda 165620000 3312400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97459e+03 1.19440e+04 1.30187e+01 3.86207e+01 -8.90267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37989e+04 -1.49556e+04 -1.22811e+05 3.11485e+04 -9.16626e+04 Temperature Pressure (bar) Constr. rmsd 3.05072e+02 -3.68179e+01 2.12080e-04 DD step 165624999 load imb.: force 23.3% Step Time Lambda 165625000 3312500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10151e+03 1.21489e+04 1.25570e+01 5.42546e+01 -8.93388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45692e+04 -1.52283e+04 -1.23819e+05 3.07969e+04 -9.30223e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 -5.21785e+01 2.02672e-04 DD step 165629999 load imb.: force 22.4% Step Time Lambda 165630000 3312600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14118e+03 1.16971e+04 2.56956e+01 4.82144e+01 -8.92719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34878e+04 -1.49418e+04 -1.22789e+05 3.11605e+04 -9.16287e+04 Temperature Pressure (bar) Constr. rmsd 3.05189e+02 -1.27190e+01 2.05674e-04 DD step 165634999 load imb.: force 23.4% Step Time Lambda 165635000 3312700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13414e+03 1.18097e+04 1.86705e+01 6.57386e+01 -8.91856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44038e+04 -1.50395e+04 -1.23601e+05 3.06425e+04 -9.29582e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 9.87916e+01 1.95724e-04 DD step 165639999 load imb.: force 20.4% Step Time Lambda 165640000 3312800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17638e+03 1.17417e+04 1.94271e+01 5.11074e+01 -8.90012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36573e+04 -1.50496e+04 -1.22720e+05 3.05665e+04 -9.21531e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 -8.00576e+01 1.85852e-04 DD step 165644999 load imb.: force 24.2% Step Time Lambda 165645000 3312900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14822e+03 1.19213e+04 1.22557e+01 3.26148e+01 -8.92693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36171e+04 -1.50776e+04 -1.22850e+05 3.11612e+04 -9.16884e+04 Temperature Pressure (bar) Constr. rmsd 3.05196e+02 6.25015e+01 2.01583e-04 DD step 165649999 load imb.: force 20.7% Step Time Lambda 165650000 3313000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03179e+03 1.18507e+04 2.34695e+01 8.51490e+01 -8.87744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42868e+04 -1.49750e+04 -1.23045e+05 3.08339e+04 -9.22112e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 6.16110e+01 2.03710e-04 DD step 165654999 load imb.: force 20.8% Step Time Lambda 165655000 3313100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05298e+03 1.20854e+04 2.18311e+01 5.89325e+01 -8.95581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37561e+04 -1.48352e+04 -1.22930e+05 3.03361e+04 -9.25942e+04 Temperature Pressure (bar) Constr. rmsd 2.97115e+02 -1.61792e+02 1.96979e-04 DD step 165659999 load imb.: force 22.6% Step Time Lambda 165660000 3313200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98843e+03 1.19876e+04 1.44576e+01 5.72052e+01 -8.87664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47199e+04 -1.50723e+04 -1.23511e+05 2.98112e+04 -9.36998e+04 Temperature Pressure (bar) Constr. rmsd 2.91974e+02 -6.78599e+00 2.04713e-04 DD step 165664999 load imb.: force 23.4% Step Time Lambda 165665000 3313300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95261e+03 1.19360e+04 1.39793e+01 6.28441e+01 -8.87496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.50016e+04 -1.23169e+05 3.07710e+04 -9.23985e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 -2.68833e+01 1.93987e-04 DD step 165669999 load imb.: force 25.7% Step Time Lambda 165670000 3313400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18740e+03 1.22462e+04 1.85034e+01 6.09864e+01 -8.95367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42023e+04 -1.52641e+04 -1.23490e+05 3.04095e+04 -9.30806e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 2.31480e+01 1.99913e-04 DD step 165674999 load imb.: force 21.0% Step Time Lambda 165675000 3313500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96863e+03 1.18634e+04 2.34242e+01 3.68796e+01 -8.97467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31794e+04 -1.48019e+04 -1.22836e+05 3.09628e+04 -9.18728e+04 Temperature Pressure (bar) Constr. rmsd 3.03253e+02 -1.52113e+01 2.00712e-04 DD step 165679999 load imb.: force 20.5% Step Time Lambda 165680000 3313600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01286e+03 1.18577e+04 2.54530e+01 5.06298e+01 -8.92415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37423e+04 -1.49572e+04 -1.22994e+05 3.05112e+04 -9.24833e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 -2.81108e+01 1.88088e-04 DD step 165684999 load imb.: force 21.7% Step Time Lambda 165685000 3313700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03283e+03 1.19236e+04 2.11147e+01 4.66363e+01 -8.93543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42182e+04 -1.50606e+04 -1.23609e+05 3.07303e+04 -9.28786e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 -2.19592e+01 1.90326e-04 DD step 165689999 load imb.: force 23.5% Step Time Lambda 165690000 3313800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18275e+03 1.17169e+04 1.59218e+01 6.51364e+01 -8.91715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44659e+04 -1.49813e+04 -1.23638e+05 3.05043e+04 -9.31336e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 -1.44239e+01 1.91982e-04 DD step 165694999 load imb.: force 21.8% Step Time Lambda 165695000 3313900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23436e+03 1.17416e+04 1.72659e+01 6.86582e+01 -8.93195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.50557e+04 -1.23267e+05 3.04857e+04 -9.27813e+04 Temperature Pressure (bar) Constr. rmsd 2.98580e+02 -8.15234e+00 2.01414e-04 DD step 165699999 load imb.: force 22.7% Step Time Lambda 165700000 3314000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05419e+03 1.20685e+04 2.36891e+01 4.25894e+01 -8.94368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48787e+04 -1.51391e+04 -1.24266e+05 3.05493e+04 -9.37162e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 -5.41343e+00 1.92743e-04 DD step 165704999 load imb.: force 22.1% Step Time Lambda 165705000 3314100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93207e+03 1.20986e+04 9.32527e+00 6.15859e+01 -8.96019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41327e+04 -1.51099e+04 -1.23743e+05 3.07141e+04 -9.30289e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 2.24663e+01 1.94503e-04 DD step 165709999 load imb.: force 25.8% Step Time Lambda 165710000 3314200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10893e+03 1.17447e+04 1.90388e+01 6.18355e+01 -8.94997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39412e+04 -1.49744e+04 -1.23481e+05 3.04041e+04 -9.30768e+04 Temperature Pressure (bar) Constr. rmsd 2.97781e+02 1.22005e+02 1.99355e-04 DD step 165714999 load imb.: force 21.6% Step Time Lambda 165715000 3314300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09158e+03 1.16427e+04 1.45164e+01 4.66279e+01 -8.94793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35475e+04 -1.49056e+04 -1.23137e+05 3.04538e+04 -9.26831e+04 Temperature Pressure (bar) Constr. rmsd 2.98268e+02 4.04550e+00 1.89810e-04 DD step 165719999 load imb.: force 25.0% Step Time Lambda 165720000 3314400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17732e+03 1.19944e+04 2.53252e+01 4.73876e+01 -8.90584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45482e+04 -1.51928e+04 -1.23555e+05 3.05432e+04 -9.30118e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 5.56682e+01 2.04309e-04 DD step 165724999 load imb.: force 20.6% Step Time Lambda 165725000 3314500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14904e+03 1.17675e+04 1.21417e+01 6.65219e+01 -8.88516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39168e+04 -1.50492e+04 -1.22822e+05 3.07951e+04 -9.20272e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 3.92522e+01 1.97337e-04 DD step 165729999 load imb.: force 19.4% Step Time Lambda 165730000 3314600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03395e+03 1.19247e+04 1.47630e+01 7.68709e+01 -8.89958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41325e+04 -1.50386e+04 -1.23117e+05 3.09088e+04 -9.22078e+04 Temperature Pressure (bar) Constr. rmsd 3.02724e+02 -9.64700e+01 1.94224e-04 DD step 165734999 load imb.: force 25.4% Step Time Lambda 165735000 3314700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96865e+03 1.18136e+04 1.91954e+01 4.04207e+01 -8.92121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42600e+04 -1.49948e+04 -1.23625e+05 3.05518e+04 -9.30732e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 3.61478e+01 1.95858e-04 DD step 165739999 load imb.: force 22.8% Step Time Lambda 165740000 3314800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09492e+03 1.20966e+04 1.49506e+01 4.50491e+01 -8.92428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43801e+04 -1.52182e+04 -1.23590e+05 3.07175e+04 -9.28720e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -4.43793e+01 2.13572e-04 DD step 165744999 load imb.: force 21.0% Step Time Lambda 165745000 3314900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36421e+03 1.18124e+04 1.52515e+01 7.64379e+01 -8.98391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33673e+04 -1.51905e+04 -1.23129e+05 3.08113e+04 -9.23172e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 -1.19329e+01 2.09394e-04 DD step 165749999 load imb.: force 21.4% Step Time Lambda 165750000 3315000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98468e+03 1.18806e+04 1.63489e+01 4.07758e+01 -8.96032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32142e+04 -1.49129e+04 -1.22808e+05 3.09217e+04 -9.18862e+04 Temperature Pressure (bar) Constr. rmsd 3.02851e+02 -6.49464e+01 1.97250e-04 DD step 165754999 load imb.: force 20.5% Step Time Lambda 165755000 3315100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94652e+03 1.19539e+04 2.15419e+01 4.67458e+01 -8.94008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39182e+04 -1.50942e+04 -1.23444e+05 3.03394e+04 -9.31050e+04 Temperature Pressure (bar) Constr. rmsd 2.97148e+02 7.55277e+00 1.93730e-04 DD step 165759999 load imb.: force 21.9% Step Time Lambda 165760000 3315200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00902e+03 1.19172e+04 1.18087e+01 5.76231e+01 -8.99880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37327e+04 -1.49709e+04 -1.23696e+05 3.07428e+04 -9.29531e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 -7.50096e+01 1.87848e-04 DD step 165764999 load imb.: force 24.4% Step Time Lambda 165765000 3315300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82298e+03 1.19593e+04 1.57878e+01 5.88837e+01 -8.93316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39324e+04 -1.50549e+04 -1.23462e+05 3.05855e+04 -9.28765e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 -8.54432e+01 2.00275e-04 DD step 165769999 load imb.: force 19.4% Step Time Lambda 165770000 3315400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11104e+03 1.19375e+04 2.80384e+01 7.11899e+01 -8.93496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43076e+04 -1.50879e+04 -1.23597e+05 3.07241e+04 -9.28731e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 2.14143e+01 2.06304e-04 DD step 165774999 load imb.: force 23.7% Step Time Lambda 165775000 3315500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21129e+03 1.18691e+04 2.22958e+01 4.57559e+01 -8.93147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36177e+04 -1.51227e+04 -1.22907e+05 3.05640e+04 -9.23427e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 -5.76636e+01 2.02105e-04 DD step 165779999 load imb.: force 19.4% Step Time Lambda 165780000 3315600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01858e+03 1.20725e+04 2.38389e+01 6.49979e+01 -8.87424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.51049e+04 -1.23048e+05 3.05804e+04 -9.24679e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 1.10381e+02 2.01491e-04 DD step 165784999 load imb.: force 18.8% Step Time Lambda 165785000 3315700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00210e+03 1.20446e+04 9.53970e+00 4.99275e+01 -8.97271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39089e+04 -1.50269e+04 -1.23557e+05 3.06363e+04 -9.29204e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 4.43671e+01 1.84920e-04 DD step 165789999 load imb.: force 19.9% Step Time Lambda 165790000 3315800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93499e+03 1.20592e+04 1.46323e+01 5.74104e+01 -8.87294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37742e+04 -1.50312e+04 -1.22469e+05 3.10187e+04 -9.14499e+04 Temperature Pressure (bar) Constr. rmsd 3.03800e+02 -1.16206e+02 1.92424e-04 DD step 165794999 load imb.: force 22.7% Step Time Lambda 165795000 3315900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14383e+03 1.19270e+04 2.68871e+01 4.67288e+01 -8.93576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36153e+04 -1.50526e+04 -1.22881e+05 3.05635e+04 -9.23176e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 4.82700e+01 1.96023e-04 DD step 165799999 load imb.: force 22.0% Step Time Lambda 165800000 3316000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06325e+03 1.20152e+04 1.49876e+01 4.65726e+01 -8.93437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39785e+04 -1.50814e+04 -1.23263e+05 3.06700e+04 -9.25935e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 -1.46670e+01 1.95361e-04 DD step 165804999 load imb.: force 23.5% Step Time Lambda 165805000 3316100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18095e+03 1.20531e+04 2.85550e+01 6.90308e+01 -8.91333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40632e+04 -1.51510e+04 -1.23016e+05 3.09404e+04 -9.20754e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 -2.66296e+01 1.96850e-04 DD step 165809999 load imb.: force 19.6% Step Time Lambda 165810000 3316200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10648e+03 1.19014e+04 1.65118e+01 6.15882e+01 -8.93520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40819e+04 -1.50757e+04 -1.23424e+05 3.10074e+04 -9.24161e+04 Temperature Pressure (bar) Constr. rmsd 3.03690e+02 7.17953e+01 2.01810e-04 DD step 165814999 load imb.: force 22.1% Step Time Lambda 165815000 3316300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09880e+03 1.18053e+04 1.46813e+01 5.53866e+01 -8.91712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44201e+04 -1.50621e+04 -1.23679e+05 3.07778e+04 -9.29015e+04 Temperature Pressure (bar) Constr. rmsd 3.01441e+02 1.08311e+02 1.97998e-04 DD step 165819999 load imb.: force 22.5% Step Time Lambda 165820000 3316400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01150e+03 1.20051e+04 1.61371e+01 5.69766e+01 -8.91510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36807e+04 -1.51726e+04 -1.22915e+05 3.02043e+04 -9.27103e+04 Temperature Pressure (bar) Constr. rmsd 2.95825e+02 -1.33430e+01 1.88631e-04 DD step 165824999 load imb.: force 24.7% Step Time Lambda 165825000 3316500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16592e+03 1.18287e+04 1.97913e+01 4.65012e+01 -8.93535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39153e+04 -1.50542e+04 -1.23262e+05 3.06163e+04 -9.26457e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 3.27777e+01 1.92465e-04 DD step 165829999 load imb.: force 25.2% Step Time Lambda 165830000 3316600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81398e+03 1.19259e+04 2.17765e+01 5.30533e+01 -8.93612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40973e+04 -1.50130e+04 -1.23657e+05 3.11245e+04 -9.25323e+04 Temperature Pressure (bar) Constr. rmsd 3.04837e+02 -2.03541e+01 1.90682e-04 DD step 165834999 load imb.: force 22.3% Step Time Lambda 165835000 3316700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95903e+03 1.18093e+04 5.75317e+00 6.51829e+01 -8.90422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40503e+04 -1.50064e+04 -1.23260e+05 3.09629e+04 -9.22966e+04 Temperature Pressure (bar) Constr. rmsd 3.03254e+02 2.52907e+01 2.07038e-04 DD step 165839999 load imb.: force 22.1% Step Time Lambda 165840000 3316800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06260e+03 1.17540e+04 1.80395e+01 6.40963e+01 -8.90727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38344e+04 -1.49196e+04 -1.22928e+05 3.07776e+04 -9.21503e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 -4.69602e+01 1.94038e-04 DD step 165844999 load imb.: force 20.6% Step Time Lambda 165845000 3316900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13206e+03 1.18487e+04 1.00946e+01 5.97490e+01 -8.90869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.51048e+04 -1.23200e+05 3.07863e+04 -9.24140e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 -1.93609e+01 2.14526e-04 DD step 165849999 load imb.: force 21.7% Step Time Lambda 165850000 3317000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14336e+03 1.18600e+04 1.81277e+01 7.43788e+01 -8.95613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39485e+04 -1.50802e+04 -1.23494e+05 3.06991e+04 -9.27950e+04 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 -3.63541e+01 2.03436e-04 DD step 165854999 load imb.: force 21.5% Step Time Lambda 165855000 3317100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04700e+03 1.19989e+04 2.21761e+01 5.98790e+01 -8.88152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36924e+04 -1.51190e+04 -1.22499e+05 3.09577e+04 -9.15409e+04 Temperature Pressure (bar) Constr. rmsd 3.03203e+02 1.66957e+01 2.09237e-04 DD step 165859999 load imb.: force 21.8% Step Time Lambda 165860000 3317200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75161e+03 1.19964e+04 1.84375e+01 5.76305e+01 -8.87355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38907e+04 -1.48388e+04 -1.22641e+05 3.05833e+04 -9.20576e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 -2.02062e+01 1.88060e-04 DD step 165864999 load imb.: force 20.8% Step Time Lambda 165865000 3317300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97573e+03 1.17839e+04 2.12549e+01 5.62680e+01 -8.93662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37790e+04 -1.48880e+04 -1.23196e+05 3.03887e+04 -9.28075e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 -1.65790e+01 1.94559e-04 DD step 165869999 load imb.: force 22.4% Step Time Lambda 165870000 3317400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01709e+03 1.17770e+04 1.67752e+01 4.92597e+01 -8.92581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39953e+04 -1.49318e+04 -1.23325e+05 3.06606e+04 -9.26645e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 -3.52803e+01 2.05634e-04 DD step 165874999 load imb.: force 22.1% Step Time Lambda 165875000 3317500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05912e+03 1.19938e+04 5.95976e+00 5.37096e+01 -8.96718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45395e+04 -1.51236e+04 -1.24222e+05 3.06478e+04 -9.35745e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 5.84600e+01 1.96302e-04 DD step 165879999 load imb.: force 23.4% Step Time Lambda 165880000 3317600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03468e+03 1.21001e+04 1.71208e+01 4.74585e+01 -8.90485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41806e+04 -1.50335e+04 -1.23063e+05 3.10074e+04 -9.20558e+04 Temperature Pressure (bar) Constr. rmsd 3.03690e+02 5.18925e+01 2.04847e-04 DD step 165884999 load imb.: force 21.5% Step Time Lambda 165885000 3317700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15888e+03 1.19114e+04 2.59961e+01 5.75701e+01 -8.97565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42153e+04 -1.50210e+04 -1.23839e+05 3.05886e+04 -9.32504e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 4.58468e+01 1.94352e-04 DD step 165889999 load imb.: force 20.1% Step Time Lambda 165890000 3317800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02578e+03 1.16357e+04 1.80111e+01 7.09010e+01 -8.94177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33892e+04 -1.48028e+04 -1.22859e+05 3.06310e+04 -9.22283e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 1.53467e+01 1.97068e-04 DD step 165894999 load imb.: force 22.9% Step Time Lambda 165895000 3317900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06819e+03 1.21383e+04 1.93734e+01 6.01245e+01 -8.91047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44597e+04 -1.51042e+04 -1.23383e+05 3.07246e+04 -9.26580e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 8.93857e+00 2.03910e-04 DD step 165899999 load imb.: force 19.8% Step Time Lambda 165900000 3318000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29879e+03 1.17282e+04 1.43251e+01 6.62239e+01 -8.99619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33124e+04 -1.51783e+04 -1.23345e+05 3.10367e+04 -9.23085e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 -4.29242e+01 2.04684e-04 DD step 165904999 load imb.: force 19.9% Step Time Lambda 165905000 3318100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94302e+03 1.18753e+04 1.36687e+01 7.28966e+01 -8.95249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39139e+04 -1.50364e+04 -1.23570e+05 3.08326e+04 -9.27378e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 -4.33514e+01 1.95022e-04 DD step 165909999 load imb.: force 20.4% Step Time Lambda 165910000 3318200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13323e+03 1.20235e+04 1.19959e+01 7.59593e+01 -8.98510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39030e+04 -1.51948e+04 -1.23704e+05 3.10383e+04 -9.26658e+04 Temperature Pressure (bar) Constr. rmsd 3.03993e+02 -4.14696e+01 1.97959e-04 DD step 165914999 load imb.: force 21.6% Step Time Lambda 165915000 3318300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04740e+03 1.16340e+04 3.99790e+01 5.20885e+01 -8.93547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34290e+04 -1.48499e+04 -1.22860e+05 3.07123e+04 -9.21478e+04 Temperature Pressure (bar) Constr. rmsd 3.00800e+02 1.80868e+01 2.02315e-04 DD step 165919999 load imb.: force 22.8% Step Time Lambda 165920000 3318400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06070e+03 1.19662e+04 3.34990e+01 6.34334e+01 -8.94046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40991e+04 -1.50824e+04 -1.23462e+05 3.01880e+04 -9.32742e+04 Temperature Pressure (bar) Constr. rmsd 2.95665e+02 3.78534e+01 1.97106e-04 DD step 165924999 load imb.: force 22.2% Step Time Lambda 165925000 3318500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03769e+03 1.18075e+04 2.03970e+01 6.94815e+01 -8.95042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41123e+04 -1.50738e+04 -1.23755e+05 3.09747e+04 -9.27806e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 -7.58039e+00 1.94609e-04 DD step 165929999 load imb.: force 21.2% Step Time Lambda 165930000 3318600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09972e+03 1.19027e+04 1.21831e+01 3.99332e+01 -8.91651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41738e+04 -1.51823e+04 -1.23467e+05 3.09064e+04 -9.25602e+04 Temperature Pressure (bar) Constr. rmsd 3.02701e+02 -3.86619e+01 1.97595e-04 DD step 165934999 load imb.: force 21.7% Step Time Lambda 165935000 3318700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98869e+03 1.18414e+04 3.38603e+01 4.56543e+01 -8.94039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39099e+04 -1.49476e+04 -1.23352e+05 3.08806e+04 -9.24711e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 -6.79744e+01 1.94604e-04 DD step 165939999 load imb.: force 20.3% Step Time Lambda 165940000 3318800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97022e+03 1.17302e+04 2.99333e+01 5.31478e+01 -8.94571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38828e+04 -1.48836e+04 -1.23440e+05 3.08138e+04 -9.26262e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 2.01796e+01 2.02872e-04 DD step 165944999 load imb.: force 19.2% Step Time Lambda 165945000 3318900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08069e+03 1.20284e+04 2.07028e+01 6.45154e+01 -8.87815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40536e+04 -1.50723e+04 -1.22713e+05 3.05137e+04 -9.21995e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 -8.87640e+01 1.96413e-04 DD step 165949999 load imb.: force 22.5% Step Time Lambda 165950000 3319000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13850e+03 1.18191e+04 1.38594e+01 5.70161e+01 -8.98982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36084e+04 -1.50171e+04 -1.23495e+05 3.03303e+04 -9.31651e+04 Temperature Pressure (bar) Constr. rmsd 2.97058e+02 1.89716e+00 1.88728e-04 DD step 165954999 load imb.: force 18.8% Step Time Lambda 165955000 3319100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97741e+03 1.20213e+04 2.09280e+01 8.24877e+01 -8.96648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41938e+04 -1.51625e+04 -1.23919e+05 3.07417e+04 -9.31772e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 6.88583e+01 2.00519e-04 DD step 165959999 load imb.: force 22.7% Step Time Lambda 165960000 3319200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95300e+03 1.18859e+04 1.17791e+01 4.49140e+01 -8.90927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38339e+04 -1.49963e+04 -1.23027e+05 3.04805e+04 -9.25468e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 1.26539e+02 2.00158e-04 DD step 165964999 load imb.: force 23.5% Step Time Lambda 165965000 3319300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01904e+03 1.18554e+04 7.41153e+00 5.42975e+01 -8.88319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.50371e+04 -1.23023e+05 3.10485e+04 -9.19745e+04 Temperature Pressure (bar) Constr. rmsd 3.04092e+02 4.12727e+01 1.97688e-04 DD step 165969999 load imb.: force 22.4% Step Time Lambda 165970000 3319400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92549e+03 1.20056e+04 1.18246e+01 6.77461e+01 -8.96505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37133e+04 -1.50122e+04 -1.23365e+05 3.02489e+04 -9.31164e+04 Temperature Pressure (bar) Constr. rmsd 2.96261e+02 7.65277e+01 1.91087e-04 DD step 165974999 load imb.: force 18.4% Step Time Lambda 165975000 3319500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02875e+03 1.20831e+04 1.66835e+01 6.18784e+01 -8.91107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40798e+04 -1.51690e+04 -1.23169e+05 3.07355e+04 -9.24335e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -4.98445e+01 1.92627e-04 DD step 165979999 load imb.: force 23.4% Step Time Lambda 165980000 3319600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11279e+03 1.20738e+04 2.76964e+01 5.15897e+01 -8.89918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.49675e+04 -1.23108e+05 3.06244e+04 -9.24838e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 8.94392e+01 1.90543e-04 Writing checkpoint, step 165980755 at Tue Apr 7 12:36:06 2015 DD step 165984999 load imb.: force 24.6% Step Time Lambda 165985000 3319700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94619e+03 1.19151e+04 5.09084e+00 5.13659e+01 -8.92984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42027e+04 -1.49422e+04 -1.23526e+05 3.00098e+04 -9.35158e+04 Temperature Pressure (bar) Constr. rmsd 2.93919e+02 -3.52687e+01 1.91060e-04 DD step 165989999 load imb.: force 21.0% Step Time Lambda 165990000 3319800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89716e+03 1.19716e+04 1.88740e+01 6.77163e+01 -8.87012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41860e+04 -1.49441e+04 -1.22876e+05 3.05857e+04 -9.22903e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 3.87122e+01 1.98269e-04 DD step 165994999 load imb.: force 21.7% Step Time Lambda 165995000 3319900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23989e+03 1.17079e+04 1.36183e+01 7.22692e+01 -8.89272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38361e+04 -1.49859e+04 -1.22716e+05 3.05132e+04 -9.22024e+04 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 1.52366e+01 1.99978e-04 DD step 165999999 load imb.: force 21.7% Step Time Lambda 166000000 3320000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94661e+03 1.18622e+04 1.74332e+01 4.47112e+01 -8.93590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36990e+04 -1.50453e+04 -1.23232e+05 3.07283e+04 -9.25039e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 -7.84641e+01 1.89910e-04 DD step 166004999 load imb.: force 20.1% Step Time Lambda 166005000 3320100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96315e+03 1.18480e+04 2.69128e+01 7.24486e+01 -8.93768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40997e+04 -1.50365e+04 -1.23603e+05 3.03789e+04 -9.32236e+04 Temperature Pressure (bar) Constr. rmsd 2.97534e+02 8.52195e+00 1.93135e-04 DD step 166009999 load imb.: force 20.4% Step Time Lambda 166010000 3320200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91128e+03 1.17514e+04 1.92067e+01 5.14833e+01 -8.93228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37556e+04 -1.48689e+04 -1.23214e+05 3.04522e+04 -9.27617e+04 Temperature Pressure (bar) Constr. rmsd 2.98252e+02 4.30697e+01 1.98773e-04 DD step 166014999 load imb.: force 20.3% Step Time Lambda 166015000 3320300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08748e+03 1.19462e+04 1.82494e+01 7.08297e+01 -8.89589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37839e+04 -1.49409e+04 -1.22561e+05 3.05034e+04 -9.20575e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 -1.53187e+00 1.87912e-04 DD step 166019999 load imb.: force 19.7% Step Time Lambda 166020000 3320400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10125e+03 1.17427e+04 1.49491e+01 6.64522e+01 -8.94625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38041e+04 -1.49355e+04 -1.23277e+05 3.07360e+04 -9.25408e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 8.13143e+01 1.98902e-04 DD step 166024999 load imb.: force 18.1% Step Time Lambda 166025000 3320500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84573e+03 1.19086e+04 1.42305e+01 6.11152e+01 -8.90740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42675e+04 -1.50524e+04 -1.23564e+05 3.04182e+04 -9.31461e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 4.34738e+01 2.01112e-04 DD step 166029999 load imb.: force 20.0% Step Time Lambda 166030000 3320600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01820e+03 1.20041e+04 1.36398e+01 3.98876e+01 -8.95247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40245e+04 -1.50243e+04 -1.23498e+05 3.09012e+04 -9.25965e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 -9.22645e+01 1.95500e-04 DD step 166034999 load imb.: force 23.3% Step Time Lambda 166035000 3320700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98452e+03 1.18259e+04 1.03287e+01 4.89196e+01 -8.88209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40021e+04 -1.49058e+04 -1.22859e+05 3.04173e+04 -9.24419e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 9.95214e+01 2.02250e-04 DD step 166039999 load imb.: force 21.4% Step Time Lambda 166040000 3320800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92172e+03 1.18251e+04 1.89543e+01 5.03692e+01 -8.95518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39252e+04 -1.49763e+04 -1.23637e+05 3.06513e+04 -9.29859e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -8.02796e+01 1.93518e-04 DD step 166044999 load imb.: force 22.4% Step Time Lambda 166045000 3320900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05091e+03 1.17893e+04 9.98325e+00 5.76448e+01 -8.97414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36344e+04 -1.49810e+04 -1.23449e+05 3.06051e+04 -9.28437e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -9.46530e+01 1.95329e-04 DD step 166049999 load imb.: force 20.8% Step Time Lambda 166050000 3321000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10252e+03 1.19854e+04 8.41884e+00 4.66488e+01 -8.96515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40581e+04 -1.50181e+04 -1.23585e+05 3.08378e+04 -9.27469e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 -4.44776e+01 1.97353e-04 DD step 166054999 load imb.: force 20.6% Step Time Lambda 166055000 3321100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99507e+03 1.18485e+04 2.09587e+01 3.83649e+01 -8.98348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.49734e+04 -1.23766e+05 3.01865e+04 -9.35799e+04 Temperature Pressure (bar) Constr. rmsd 2.95650e+02 1.56875e+01 1.94275e-04 DD step 166059999 load imb.: force 21.6% Step Time Lambda 166060000 3321200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18537e+03 1.19198e+04 1.10581e+01 5.74021e+01 -8.93202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43705e+04 -1.51962e+04 -1.23713e+05 3.03311e+04 -9.33822e+04 Temperature Pressure (bar) Constr. rmsd 2.97066e+02 -1.21069e+01 2.04664e-04 DD step 166064999 load imb.: force 19.4% Step Time Lambda 166065000 3321300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01920e+03 1.20396e+04 1.32788e+01 5.71010e+01 -8.99723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35569e+04 -1.50043e+04 -1.23404e+05 3.08027e+04 -9.26016e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 3.84223e+01 1.97827e-04 DD step 166069999 load imb.: force 23.2% Step Time Lambda 166070000 3321400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94311e+03 1.18419e+04 1.84400e+01 6.41522e+01 -8.91268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37230e+04 -1.48943e+04 -1.22876e+05 3.06227e+04 -9.22536e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 -3.14566e+01 1.97411e-04 DD step 166074999 load imb.: force 21.2% Step Time Lambda 166075000 3321500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11356e+03 1.20966e+04 1.48534e+01 5.22275e+01 -8.96791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42535e+04 -1.51308e+04 -1.23786e+05 3.03841e+04 -9.34020e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 6.53615e+01 1.87764e-04 DD step 166079999 load imb.: force 22.5% Step Time Lambda 166080000 3321600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22176e+03 1.21293e+04 1.87517e+01 4.52052e+01 -8.97349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41793e+04 -1.51638e+04 -1.23663e+05 3.04859e+04 -9.31770e+04 Temperature Pressure (bar) Constr. rmsd 2.98582e+02 -5.67891e+01 1.89437e-04 DD step 166084999 load imb.: force 22.9% Step Time Lambda 166085000 3321700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87697e+03 1.17582e+04 1.78304e+01 4.83261e+01 -8.96303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33526e+04 -1.49120e+04 -1.23194e+05 3.05387e+04 -9.26548e+04 Temperature Pressure (bar) Constr. rmsd 2.99100e+02 -6.40060e+00 2.02559e-04 DD step 166089999 load imb.: force 21.7% Step Time Lambda 166090000 3321800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05304e+03 1.17389e+04 2.36315e+01 5.91315e+01 -8.93318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39543e+04 -1.48322e+04 -1.23244e+05 3.06467e+04 -9.25969e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 -1.48706e+01 1.93152e-04 DD step 166094999 load imb.: force 21.0% Step Time Lambda 166095000 3321900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15499e+03 1.20083e+04 1.06546e+01 6.80545e+01 -8.91942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41185e+04 -1.51818e+04 -1.23253e+05 3.05511e+04 -9.27016e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 4.51385e+01 2.07502e-04 DD step 166099999 load imb.: force 21.3% Step Time Lambda 166100000 3322000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97679e+03 1.22057e+04 1.15911e+01 7.42842e+01 -8.88856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48071e+04 -1.51968e+04 -1.23621e+05 3.02418e+04 -9.33794e+04 Temperature Pressure (bar) Constr. rmsd 2.96191e+02 -2.27541e+01 1.96200e-04 DD step 166104999 load imb.: force 25.8% Step Time Lambda 166105000 3322100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84958e+03 1.20642e+04 5.29492e+00 5.16139e+01 -8.95871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38674e+04 -1.48498e+04 -1.23334e+05 3.11018e+04 -9.22318e+04 Temperature Pressure (bar) Constr. rmsd 3.04615e+02 4.79370e+00 2.04910e-04 DD step 166109999 load imb.: force 21.5% Step Time Lambda 166110000 3322200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93027e+03 1.18507e+04 2.54049e+01 6.38117e+01 -8.96619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40089e+04 -1.50057e+04 -1.23806e+05 3.05973e+04 -9.32089e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 -5.22727e+01 1.87020e-04 DD step 166114999 load imb.: force 25.0% Step Time Lambda 166115000 3322300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15613e+03 1.17341e+04 2.24167e+01 5.67275e+01 -8.98682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36352e+04 -1.50418e+04 -1.23576e+05 3.02556e+04 -9.33203e+04 Temperature Pressure (bar) Constr. rmsd 2.96326e+02 2.11949e+01 1.87217e-04 DD step 166119999 load imb.: force 19.3% Step Time Lambda 166120000 3322400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21775e+03 1.18973e+04 8.32525e+00 6.78012e+01 -8.96464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42984e+04 -1.50528e+04 -1.23806e+05 3.06023e+04 -9.32041e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 1.53385e+01 2.04813e-04 DD step 166124999 load imb.: force 21.4% Step Time Lambda 166125000 3322500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95941e+03 1.19630e+04 2.32383e+01 6.30355e+01 -8.91737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37234e+04 -1.50782e+04 -1.22967e+05 3.04000e+04 -9.25666e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 -1.28245e+01 1.99105e-04 DD step 166129999 load imb.: force 22.0% Step Time Lambda 166130000 3322600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15449e+03 1.16747e+04 1.48081e+01 5.10535e+01 -8.93932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.48295e+04 -1.23270e+05 3.05621e+04 -9.27080e+04 Temperature Pressure (bar) Constr. rmsd 2.99328e+02 -1.08333e+01 2.04849e-04 DD step 166134999 load imb.: force 22.2% Step Time Lambda 166135000 3322700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06962e+03 1.20222e+04 9.84461e+00 6.27407e+01 -8.93701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42795e+04 -1.51733e+04 -1.23658e+05 3.07689e+04 -9.28896e+04 Temperature Pressure (bar) Constr. rmsd 3.01354e+02 -6.21976e+01 1.93489e-04 DD step 166139999 load imb.: force 22.2% Step Time Lambda 166140000 3322800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04379e+03 1.19935e+04 1.03189e+01 7.95245e+01 -8.89180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42304e+04 -1.51680e+04 -1.23189e+05 3.14217e+04 -9.17675e+04 Temperature Pressure (bar) Constr. rmsd 3.07747e+02 1.76654e+01 2.09628e-04 DD step 166144999 load imb.: force 21.9% Step Time Lambda 166145000 3322900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09427e+03 1.19042e+04 2.26485e+01 4.61062e+01 -8.89440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.51127e+04 -1.23507e+05 3.05370e+04 -9.29700e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 3.62330e+01 1.91658e-04 DD step 166149999 load imb.: force 22.4% Step Time Lambda 166150000 3323000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17311e+03 1.19147e+04 2.04449e+01 5.80978e+01 -8.93643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37485e+04 -1.50245e+04 -1.22971e+05 3.07813e+04 -9.21897e+04 Temperature Pressure (bar) Constr. rmsd 3.01475e+02 -1.89361e+01 1.83397e-04 DD step 166154999 load imb.: force 19.9% Step Time Lambda 166155000 3323100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05031e+03 1.15994e+04 1.18476e+01 8.79646e+01 -8.95550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32706e+04 -1.49626e+04 -1.23039e+05 3.08081e+04 -9.22306e+04 Temperature Pressure (bar) Constr. rmsd 3.01738e+02 -1.76154e+02 1.94490e-04 DD step 166159999 load imb.: force 20.3% Step Time Lambda 166160000 3323200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02305e+03 1.21222e+04 2.19855e+01 6.14903e+01 -8.96111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.50232e+04 -1.24149e+05 3.06834e+04 -9.34657e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 -6.55479e+01 1.97308e-04 DD step 166164999 load imb.: force 20.9% Step Time Lambda 166165000 3323300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04078e+03 1.19126e+04 2.35469e+01 5.77565e+01 -8.91162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40058e+04 -1.49067e+04 -1.22994e+05 3.00317e+04 -9.29624e+04 Temperature Pressure (bar) Constr. rmsd 2.94133e+02 7.14334e+01 2.04235e-04 DD step 166169999 load imb.: force 26.5% Step Time Lambda 166170000 3323400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83706e+03 1.18005e+04 1.48692e+01 6.32519e+01 -8.96667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35017e+04 -1.48098e+04 -1.23262e+05 3.02705e+04 -9.29920e+04 Temperature Pressure (bar) Constr. rmsd 2.96473e+02 -3.90267e+01 1.95916e-04 DD step 166174999 load imb.: force 20.3% Step Time Lambda 166175000 3323500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12566e+03 1.18653e+04 8.94035e+00 4.50250e+01 -8.90454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40998e+04 -1.50123e+04 -1.23113e+05 3.08642e+04 -9.22484e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 3.83591e+01 2.09846e-04 DD step 166179999 load imb.: force 20.4% Step Time Lambda 166180000 3323600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86326e+03 1.16439e+04 1.67690e+01 6.19655e+01 -8.89066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35663e+04 -1.48123e+04 -1.22699e+05 3.06038e+04 -9.20954e+04 Temperature Pressure (bar) Constr. rmsd 2.99737e+02 5.35535e+01 2.01045e-04 DD step 166184999 load imb.: force 22.6% Step Time Lambda 166185000 3323700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09485e+03 1.20180e+04 1.53256e+01 4.27663e+01 -8.89528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41463e+04 -1.52122e+04 -1.23140e+05 3.08234e+04 -9.23170e+04 Temperature Pressure (bar) Constr. rmsd 3.01888e+02 -1.24070e+01 2.05104e-04 DD step 166189999 load imb.: force 20.4% Step Time Lambda 166190000 3323800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04553e+03 1.20430e+04 2.54719e+01 4.57328e+01 -8.93276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47748e+04 -1.51038e+04 -1.24046e+05 3.03225e+04 -9.37239e+04 Temperature Pressure (bar) Constr. rmsd 2.96982e+02 7.28222e+01 1.84985e-04 DD step 166194999 load imb.: force 20.7% Step Time Lambda 166195000 3323900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03338e+03 1.17904e+04 1.74443e+01 7.01164e+01 -8.94188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41058e+04 -1.49779e+04 -1.23591e+05 3.07327e+04 -9.28584e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 1.85133e+00 2.02020e-04 DD step 166199999 load imb.: force 21.5% Step Time Lambda 166200000 3324000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00526e+03 1.19712e+04 9.40726e+00 6.80888e+01 -8.88834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41028e+04 -1.50344e+04 -1.22967e+05 2.96639e+04 -9.33027e+04 Temperature Pressure (bar) Constr. rmsd 2.90532e+02 -1.07417e+02 1.92829e-04 DD step 166204999 load imb.: force 19.3% Step Time Lambda 166205000 3324100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96867e+03 1.16557e+04 1.83171e+01 6.08821e+01 -8.88450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38579e+04 -1.50659e+04 -1.23065e+05 3.09016e+04 -9.21637e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 1.33746e+01 2.02531e-04 DD step 166209999 load imb.: force 26.0% Step Time Lambda 166210000 3324200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03014e+03 1.20665e+04 1.78600e+01 4.70180e+01 -8.92723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36871e+04 -1.51000e+04 -1.22898e+05 3.10067e+04 -9.18912e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 -2.52082e+01 1.93014e-04 DD step 166214999 load imb.: force 20.3% Step Time Lambda 166215000 3324300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93534e+03 1.19263e+04 2.09427e+01 4.90467e+01 -8.92004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41757e+04 -1.50748e+04 -1.23519e+05 3.08793e+04 -9.26400e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 5.35624e+01 1.93891e-04 DD step 166219999 load imb.: force 23.0% Step Time Lambda 166220000 3324400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24751e+03 1.17958e+04 2.88361e+01 7.11492e+01 -8.95645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32425e+04 -1.50718e+04 -1.22736e+05 3.11397e+04 -9.15958e+04 Temperature Pressure (bar) Constr. rmsd 3.04986e+02 -2.11779e+01 2.08181e-04 DD step 166224999 load imb.: force 21.1% Step Time Lambda 166225000 3324500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12882e+03 1.17953e+04 1.80339e+01 5.49399e+01 -8.93869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34829e+04 -1.48587e+04 -1.22731e+05 3.06370e+04 -9.20944e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -5.90206e+01 1.93658e-04 DD step 166229999 load imb.: force 22.9% Step Time Lambda 166230000 3324600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13572e+03 1.19200e+04 8.63593e+00 4.16222e+01 -8.94339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41174e+04 -1.50475e+04 -1.23493e+05 3.08578e+04 -9.26350e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 -2.33601e+01 2.05324e-04 DD step 166234999 load imb.: force 20.3% Step Time Lambda 166235000 3324700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21081e+03 1.18305e+04 1.78176e+01 8.80742e+01 -8.93977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45414e+04 -1.51285e+04 -1.23920e+05 3.10336e+04 -9.28867e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 5.67528e+01 1.96684e-04 DD step 166239999 load imb.: force 22.9% Step Time Lambda 166240000 3324800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12430e+03 1.19259e+04 1.23787e+01 8.06719e+01 -8.88450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45437e+04 -1.50904e+04 -1.23336e+05 3.06898e+04 -9.26461e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 1.03948e+01 1.95681e-04 DD step 166244999 load imb.: force 22.0% Step Time Lambda 166245000 3324900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04202e+03 1.17460e+04 2.14373e+01 2.79364e+01 -8.89659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41161e+04 -1.50780e+04 -1.23323e+05 3.03642e+04 -9.29584e+04 Temperature Pressure (bar) Constr. rmsd 2.97390e+02 1.30172e+01 1.84822e-04 DD step 166249999 load imb.: force 21.9% Step Time Lambda 166250000 3325000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93816e+03 1.20305e+04 1.35416e+01 5.28752e+01 -8.93807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41635e+04 -1.51557e+04 -1.23665e+05 3.04573e+04 -9.32076e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 1.71046e+01 1.91851e-04 DD step 166254999 load imb.: force 19.4% Step Time Lambda 166255000 3325100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13270e+03 1.19283e+04 2.13997e+01 5.78986e+01 -8.92167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37110e+04 -1.50728e+04 -1.22860e+05 3.06894e+04 -9.21709e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 -8.23528e+00 1.96533e-04 DD step 166259999 load imb.: force 21.9% Step Time Lambda 166260000 3325200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99051e+03 1.21411e+04 2.01866e+01 6.66982e+01 -8.97273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36558e+04 -1.50438e+04 -1.23208e+05 3.07537e+04 -9.24546e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -7.75599e+01 2.00865e-04 DD step 166264999 load imb.: force 21.7% Step Time Lambda 166265000 3325300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11887e+03 1.19223e+04 2.36700e+01 5.13434e+01 -8.95937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36508e+04 -1.50524e+04 -1.23181e+05 3.09070e+04 -9.22737e+04 Temperature Pressure (bar) Constr. rmsd 3.02707e+02 3.94774e+01 2.03989e-04 DD step 166269999 load imb.: force 25.2% Step Time Lambda 166270000 3325400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99071e+03 1.20737e+04 1.26362e+01 6.89513e+01 -8.92491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43259e+04 -1.50888e+04 -1.23518e+05 3.07426e+04 -9.27752e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 -1.63031e+01 1.98018e-04 DD step 166274999 load imb.: force 22.0% Step Time Lambda 166275000 3325500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99062e+03 1.18158e+04 1.73316e+01 7.23745e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40151e+04 -1.49432e+04 -1.23342e+05 3.06021e+04 -9.27402e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 -2.61940e+01 2.12188e-04 DD step 166279999 load imb.: force 19.0% Step Time Lambda 166280000 3325600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22892e+03 1.19300e+04 1.48878e+01 6.95026e+01 -8.90406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39937e+04 -1.51009e+04 -1.22892e+05 3.06656e+04 -9.22262e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 2.06199e+01 1.94782e-04 DD step 166284999 load imb.: force 22.8% Step Time Lambda 166285000 3325700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86133e+03 1.21627e+04 2.17033e+01 6.05220e+01 -8.94713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45904e+04 -1.50302e+04 -1.23986e+05 3.06907e+04 -9.32949e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 4.39586e+01 2.00893e-04 DD step 166289999 load imb.: force 21.8% Step Time Lambda 166290000 3325800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01778e+03 1.16670e+04 1.26381e+01 6.89441e+01 -8.90241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38410e+04 -1.47631e+04 -1.22862e+05 3.05194e+04 -9.23424e+04 Temperature Pressure (bar) Constr. rmsd 2.98910e+02 7.70307e+01 1.97284e-04 DD step 166294999 load imb.: force 24.6% Step Time Lambda 166295000 3325900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82188e+03 1.20059e+04 1.51959e+01 5.78394e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39093e+04 -1.50462e+04 -1.23616e+05 3.11114e+04 -9.25048e+04 Temperature Pressure (bar) Constr. rmsd 3.04708e+02 -7.60112e+01 2.07864e-04 DD step 166299999 load imb.: force 20.9% Step Time Lambda 166300000 3326000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09618e+03 1.17667e+04 1.40130e+01 7.03755e+01 -8.92213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33726e+04 -1.50189e+04 -1.22666e+05 3.10351e+04 -9.16304e+04 Temperature Pressure (bar) Constr. rmsd 3.03962e+02 -4.49989e+01 2.04413e-04 DD step 166304999 load imb.: force 20.9% Step Time Lambda 166305000 3326100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12096e+03 1.21129e+04 1.23195e+01 5.33821e+01 -8.88168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38845e+04 -1.50536e+04 -1.22455e+05 3.01386e+04 -9.23168e+04 Temperature Pressure (bar) Constr. rmsd 2.95180e+02 1.19400e+00 2.12755e-04 DD step 166309999 load imb.: force 23.7% Step Time Lambda 166310000 3326200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16073e+03 1.19664e+04 1.48588e+01 6.00015e+01 -8.89709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38981e+04 -1.50215e+04 -1.22688e+05 3.05544e+04 -9.21340e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -2.18081e+01 1.90413e-04 DD step 166314999 load imb.: force 20.2% Step Time Lambda 166315000 3326300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18016e+03 1.19355e+04 2.43848e+01 5.98720e+01 -8.92303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44813e+04 -1.50541e+04 -1.23566e+05 3.03687e+04 -9.31972e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 7.43189e+01 2.01178e-04 DD step 166319999 load imb.: force 21.0% Step Time Lambda 166320000 3326400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07855e+03 1.15251e+04 3.92151e+01 7.18851e+01 -8.92613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32369e+04 -1.49064e+04 -1.22690e+05 3.11505e+04 -9.15393e+04 Temperature Pressure (bar) Constr. rmsd 3.05091e+02 -4.97609e+01 2.04709e-04 DD step 166324999 load imb.: force 18.8% Step Time Lambda 166325000 3326500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14307e+03 1.19670e+04 2.14059e+01 5.16145e+01 -8.93264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41684e+04 -1.51405e+04 -1.23452e+05 3.03646e+04 -9.30876e+04 Temperature Pressure (bar) Constr. rmsd 2.97395e+02 -4.87457e+00 1.87620e-04 DD step 166329999 load imb.: force 20.5% Step Time Lambda 166330000 3326600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21549e+03 1.19281e+04 1.59794e+01 7.67914e+01 -8.88994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.51224e+04 -1.23558e+05 3.01744e+04 -9.33832e+04 Temperature Pressure (bar) Constr. rmsd 2.95531e+02 -4.72633e+01 2.00439e-04 DD step 166334999 load imb.: force 22.0% Step Time Lambda 166335000 3326700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98486e+03 1.20042e+04 2.14120e+01 6.68016e+01 -8.95767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40140e+04 -1.51272e+04 -1.23641e+05 3.14977e+04 -9.21429e+04 Temperature Pressure (bar) Constr. rmsd 3.08492e+02 4.87772e+01 2.00928e-04 DD step 166339999 load imb.: force 21.7% Step Time Lambda 166340000 3326800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08983e+03 1.20447e+04 2.03847e+01 4.38291e+01 -8.92052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33465e+04 -1.50598e+04 -1.22413e+05 3.05410e+04 -9.18717e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -6.20954e+00 1.93653e-04 DD step 166344999 load imb.: force 22.4% Step Time Lambda 166345000 3326900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98215e+03 1.19454e+04 1.53400e+01 8.98686e+01 -8.87286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38145e+04 -1.50007e+04 -1.22511e+05 3.06900e+04 -9.18210e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 4.89683e+01 2.01903e-04 DD step 166349999 load imb.: force 25.2% Step Time Lambda 166350000 3327000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14595e+03 1.19741e+04 2.51472e+01 6.58791e+01 -8.93882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43844e+04 -1.50695e+04 -1.23631e+05 3.06480e+04 -9.29831e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 5.57540e+01 1.96951e-04 DD step 166354999 load imb.: force 22.2% Step Time Lambda 166355000 3327100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11161e+03 1.18739e+04 2.65601e+01 5.53960e+01 -8.95274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39012e+04 -1.50317e+04 -1.23393e+05 3.03563e+04 -9.30365e+04 Temperature Pressure (bar) Constr. rmsd 2.97313e+02 -3.21163e+01 1.86455e-04 DD step 166359999 load imb.: force 21.5% Step Time Lambda 166360000 3327200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04809e+03 1.18930e+04 2.77268e+01 4.30992e+01 -8.88818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39873e+04 -1.49904e+04 -1.22848e+05 3.08035e+04 -9.20441e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -4.58031e+01 1.84779e-04 DD step 166364999 load imb.: force 25.5% Step Time Lambda 166365000 3327300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92395e+03 1.20152e+04 1.78989e+01 6.22991e+01 -8.93126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38401e+04 -1.50108e+04 -1.23144e+05 3.02846e+04 -9.28596e+04 Temperature Pressure (bar) Constr. rmsd 2.96610e+02 -1.24808e+01 1.96515e-04 DD step 166369999 load imb.: force 18.8% Step Time Lambda 166370000 3327400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00256e+03 1.19040e+04 2.27560e+01 6.64233e+01 -8.89906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37475e+04 -1.50159e+04 -1.22758e+05 3.08210e+04 -9.19373e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 2.19103e+01 1.98789e-04 DD step 166374999 load imb.: force 21.0% Step Time Lambda 166375000 3327500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15357e+03 1.17790e+04 1.18217e+01 7.97105e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39645e+04 -1.50069e+04 -1.23065e+05 3.03154e+04 -9.27497e+04 Temperature Pressure (bar) Constr. rmsd 2.96912e+02 5.06805e+01 1.93549e-04 DD step 166379999 load imb.: force 20.5% Step Time Lambda 166380000 3327600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17607e+03 1.19509e+04 1.42346e+01 5.67515e+01 -8.92726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38633e+04 -1.49521e+04 -1.22890e+05 3.11723e+04 -9.17177e+04 Temperature Pressure (bar) Constr. rmsd 3.05305e+02 7.39381e+00 1.98581e-04 DD step 166384999 load imb.: force 23.0% Step Time Lambda 166385000 3327700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03400e+03 1.19329e+04 2.31070e+01 5.79056e+01 -8.86407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41967e+04 -1.50005e+04 -1.22790e+05 3.09020e+04 -9.18880e+04 Temperature Pressure (bar) Constr. rmsd 3.02657e+02 -6.12897e-01 2.01263e-04 DD step 166389999 load imb.: force 21.5% Step Time Lambda 166390000 3327800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91001e+03 1.18593e+04 2.23127e+01 5.20642e+01 -8.93137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40056e+04 -1.50374e+04 -1.23513e+05 3.04507e+04 -9.30623e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 -1.00526e+01 1.95949e-04 DD step 166394999 load imb.: force 22.1% Step Time Lambda 166395000 3327900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04851e+03 1.21301e+04 1.76975e+01 3.80243e+01 -8.90398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44628e+04 -1.51785e+04 -1.23447e+05 3.07947e+04 -9.26521e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 -9.79743e+01 2.08662e-04 DD step 166399999 load imb.: force 23.2% Step Time Lambda 166400000 3328000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14478e+03 1.20691e+04 1.21578e+01 5.95474e+01 -8.94937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42154e+04 -1.51871e+04 -1.23611e+05 3.07473e+04 -9.28633e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 -8.62711e+01 2.00953e-04 DD step 166404999 load imb.: force 22.3% Step Time Lambda 166405000 3328100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89444e+03 1.19044e+04 1.03094e+01 5.42355e+01 -8.90058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42900e+04 -1.50119e+04 -1.23444e+05 3.11125e+04 -9.23318e+04 Temperature Pressure (bar) Constr. rmsd 3.04720e+02 9.27007e+01 2.09208e-04 DD step 166409999 load imb.: force 23.2% Step Time Lambda 166410000 3328200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03092e+03 1.18783e+04 1.04109e+01 7.76128e+01 -8.95358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40282e+04 -1.49913e+04 -1.23558e+05 3.10756e+04 -9.24823e+04 Temperature Pressure (bar) Constr. rmsd 3.04358e+02 -1.51449e+01 1.99136e-04 DD step 166414999 load imb.: force 18.8% Step Time Lambda 166415000 3328300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98429e+03 1.19145e+04 1.77229e+01 8.12288e+01 -8.85423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39668e+04 -1.49991e+04 -1.22510e+05 3.03511e+04 -9.21593e+04 Temperature Pressure (bar) Constr. rmsd 2.97262e+02 2.97330e+01 2.00832e-04 DD step 166419999 load imb.: force 26.2% Step Time Lambda 166420000 3328400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07116e+03 1.18921e+04 9.66482e+00 4.77886e+01 -8.96979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33650e+04 -1.50599e+04 -1.23102e+05 3.02387e+04 -9.28634e+04 Temperature Pressure (bar) Constr. rmsd 2.96161e+02 -7.15160e+01 2.03773e-04 DD step 166424999 load imb.: force 21.8% Step Time Lambda 166425000 3328500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24263e+03 1.18208e+04 1.27648e+01 4.65047e+01 -8.95410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34317e+04 -1.50692e+04 -1.22919e+05 3.05338e+04 -9.23855e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 3.36436e+01 1.97257e-04 DD step 166429999 load imb.: force 20.5% Step Time Lambda 166430000 3328600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12850e+03 1.18248e+04 1.32505e+01 5.59586e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40512e+04 -1.50599e+04 -1.23448e+05 3.05029e+04 -9.29455e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 1.97689e+01 1.94936e-04 DD step 166434999 load imb.: force 22.2% Step Time Lambda 166435000 3328700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17826e+03 1.18591e+04 2.38691e+01 5.71043e+01 -8.96631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36714e+04 -1.49206e+04 -1.23137e+05 3.06927e+04 -9.24441e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -3.08580e+01 2.03213e-04 Writing checkpoint, step 166438350 at Tue Apr 7 12:51:06 2015 DD step 166439999 load imb.: force 20.1% Step Time Lambda 166440000 3328800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99098e+03 1.19196e+04 1.61418e+01 5.70998e+01 -8.92365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39143e+04 -1.49480e+04 -1.23115e+05 3.02524e+04 -9.28625e+04 Temperature Pressure (bar) Constr. rmsd 2.96295e+02 6.68455e+01 1.90448e-04 DD step 166444999 load imb.: force 21.6% Step Time Lambda 166445000 3328900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96169e+03 1.18645e+04 2.66216e+01 4.53027e+01 -8.94247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38286e+04 -1.49561e+04 -1.23311e+05 3.08948e+04 -9.24164e+04 Temperature Pressure (bar) Constr. rmsd 3.02587e+02 6.08247e+00 2.05446e-04 DD step 166449999 load imb.: force 22.0% Step Time Lambda 166450000 3329000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94181e+03 1.18121e+04 1.67662e+01 3.15117e+01 -8.97042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35025e+04 -1.49870e+04 -1.23391e+05 3.10763e+04 -9.23151e+04 Temperature Pressure (bar) Constr. rmsd 3.04365e+02 -5.15519e+01 1.97420e-04 DD step 166454999 load imb.: force 20.0% Step Time Lambda 166455000 3329100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05882e+03 1.17682e+04 1.56684e+01 6.19510e+01 -8.93563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36921e+04 -1.49663e+04 -1.23110e+05 3.01535e+04 -9.29566e+04 Temperature Pressure (bar) Constr. rmsd 2.95327e+02 6.03553e+01 2.06390e-04 DD step 166459999 load imb.: force 21.4% Step Time Lambda 166460000 3329200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07488e+03 1.17043e+04 1.36269e+01 6.07342e+01 -8.94984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35123e+04 -1.49392e+04 -1.23096e+05 3.06167e+04 -9.24797e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 1.86705e+01 1.92583e-04 DD step 166464999 load imb.: force 21.9% Step Time Lambda 166465000 3329300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01158e+03 1.18619e+04 1.25128e+01 5.40245e+01 -8.91766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41364e+04 -1.50839e+04 -1.23457e+05 3.06926e+04 -9.27643e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 2.80589e+01 2.04422e-04 DD step 166469999 load imb.: force 21.1% Step Time Lambda 166470000 3329400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28279e+03 1.17987e+04 3.24118e+01 7.70421e+01 -8.93220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43320e+04 -1.52163e+04 -1.23679e+05 3.01245e+04 -9.35548e+04 Temperature Pressure (bar) Constr. rmsd 2.95043e+02 7.55599e+00 1.99498e-04 DD step 166474999 load imb.: force 19.9% Step Time Lambda 166475000 3329500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03288e+03 1.18886e+04 4.79611e+00 5.09293e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32836e+04 -1.50376e+04 -1.22760e+05 3.05588e+04 -9.22015e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 -4.90122e+01 1.91660e-04 DD step 166479999 load imb.: force 23.9% Step Time Lambda 166480000 3329600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11423e+03 1.20001e+04 1.60207e+01 6.00966e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.50880e+04 -1.23308e+05 3.07679e+04 -9.25403e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 1.15290e+02 2.02070e-04 DD step 166484999 load imb.: force 21.5% Step Time Lambda 166485000 3329700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01661e+03 1.18612e+04 1.70329e+01 6.19821e+01 -8.93471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39981e+04 -1.51394e+04 -1.23528e+05 3.08577e+04 -9.26702e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 4.76097e+01 2.10128e-04 DD step 166489999 load imb.: force 20.1% Step Time Lambda 166490000 3329800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08023e+03 1.17844e+04 1.38015e+01 5.40071e+01 -8.96810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39652e+04 -1.50738e+04 -1.23788e+05 3.07474e+04 -9.30401e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 -1.53798e+01 1.88437e-04 DD step 166494999 load imb.: force 23.9% Step Time Lambda 166495000 3329900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18333e+03 1.19191e+04 1.96547e+01 7.50058e+01 -8.89708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43704e+04 -1.51078e+04 -1.23252e+05 3.05962e+04 -9.26558e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 1.61116e+01 1.96351e-04 DD step 166499999 load imb.: force 20.0% Step Time Lambda 166500000 3330000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17151e+03 1.17074e+04 1.43311e+01 5.30917e+01 -8.98421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42297e+04 -1.49708e+04 -1.24096e+05 3.06806e+04 -9.34157e+04 Temperature Pressure (bar) Constr. rmsd 3.00489e+02 -1.22979e+01 2.02522e-04 DD step 166504999 load imb.: force 25.4% Step Time Lambda 166505000 3330100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04128e+03 1.19106e+04 1.04412e+01 6.88769e+01 -8.93051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.50346e+04 -1.23843e+05 3.09467e+04 -9.28960e+04 Temperature Pressure (bar) Constr. rmsd 3.03095e+02 5.22496e+00 1.86357e-04 DD step 166509999 load imb.: force 20.9% Step Time Lambda 166510000 3330200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08555e+03 1.19040e+04 1.79673e+01 5.83520e+01 -8.85977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40511e+04 -1.50895e+04 -1.22672e+05 3.07241e+04 -9.19484e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 1.79352e+01 1.85668e-04 DD step 166514999 load imb.: force 21.1% Step Time Lambda 166515000 3330300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16433e+03 1.20630e+04 1.27646e+01 6.33041e+01 -8.94231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43965e+04 -1.51161e+04 -1.23632e+05 3.06612e+04 -9.29711e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 -6.86331e+01 2.03278e-04 DD step 166519999 load imb.: force 23.2% Step Time Lambda 166520000 3330400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11716e+03 1.16347e+04 1.33930e+01 7.80830e+01 -8.95850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31076e+04 -1.49475e+04 -1.22797e+05 3.02626e+04 -9.25341e+04 Temperature Pressure (bar) Constr. rmsd 2.96395e+02 -5.89724e+01 1.85970e-04 DD step 166524999 load imb.: force 21.0% Step Time Lambda 166525000 3330500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20184e+03 1.17513e+04 1.43757e+01 6.24282e+01 -8.88174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36736e+04 -1.51251e+04 -1.22586e+05 3.07385e+04 -9.18477e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 4.98897e+00 1.96304e-04 DD step 166529999 load imb.: force 21.9% Step Time Lambda 166530000 3330600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14706e+03 1.18034e+04 1.20457e+01 9.08985e+01 -8.95095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38062e+04 -1.50385e+04 -1.23301e+05 3.11152e+04 -9.21856e+04 Temperature Pressure (bar) Constr. rmsd 3.04746e+02 -5.87084e+01 1.95247e-04 DD step 166534999 load imb.: force 21.9% Step Time Lambda 166535000 3330700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07282e+03 1.18870e+04 1.47780e+01 5.61514e+01 -8.94013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38954e+04 -1.50798e+04 -1.23346e+05 3.08624e+04 -9.24833e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 -9.19460e+01 1.97532e-04 DD step 166539999 load imb.: force 20.2% Step Time Lambda 166540000 3330800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94644e+03 1.19253e+04 2.35435e+01 5.45671e+01 -8.89061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38035e+04 -1.48647e+04 -1.22624e+05 3.12220e+04 -9.14025e+04 Temperature Pressure (bar) Constr. rmsd 3.05791e+02 2.45668e+01 1.99524e-04 DD step 166544999 load imb.: force 22.1% Step Time Lambda 166545000 3330900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13195e+03 1.18797e+04 2.36898e+01 7.04670e+01 -8.91206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42200e+04 -1.50952e+04 -1.23330e+05 3.05671e+04 -9.27630e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 7.57121e+01 1.96767e-04 DD step 166549999 load imb.: force 22.3% Step Time Lambda 166550000 3331000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16510e+03 1.18222e+04 1.73281e+01 5.91189e+01 -8.93574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36438e+04 -1.50292e+04 -1.22967e+05 3.08536e+04 -9.21130e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 -5.86654e+01 2.02711e-04 DD step 166554999 load imb.: force 28.3% Step Time Lambda 166555000 3331100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16198e+03 1.16996e+04 2.05644e+01 5.39118e+01 -8.90708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37749e+04 -1.50159e+04 -1.22926e+05 3.03844e+04 -9.25412e+04 Temperature Pressure (bar) Constr. rmsd 2.97588e+02 -3.62407e+01 1.93670e-04 DD step 166559999 load imb.: force 20.6% Step Time Lambda 166560000 3331200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98621e+03 1.17184e+04 2.32837e+01 5.19839e+01 -8.90871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35349e+04 -1.49341e+04 -1.22776e+05 3.06407e+04 -9.21356e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 -2.54420e+01 1.88899e-04 DD step 166564999 load imb.: force 20.5% Step Time Lambda 166565000 3331300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09465e+03 1.19934e+04 2.32844e+01 5.28273e+01 -8.90329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40276e+04 -1.50600e+04 -1.22956e+05 3.08976e+04 -9.20588e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 -5.16261e+01 2.02016e-04 DD step 166569999 load imb.: force 25.5% Step Time Lambda 166570000 3331400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19356e+03 1.17013e+04 9.64846e+00 7.59350e+01 -8.92993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34782e+04 -1.49813e+04 -1.22778e+05 3.11650e+04 -9.16133e+04 Temperature Pressure (bar) Constr. rmsd 3.05233e+02 -4.80314e+01 1.93333e-04 DD step 166574999 load imb.: force 22.4% Step Time Lambda 166575000 3331500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30621e+03 1.19577e+04 1.30440e+01 6.94464e+01 -8.94860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41639e+04 -1.51815e+04 -1.23485e+05 3.06708e+04 -9.28141e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 4.35310e+01 1.95816e-04 DD step 166579999 load imb.: force 22.6% Step Time Lambda 166580000 3331600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10344e+03 1.19555e+04 9.97270e+00 5.06649e+01 -8.94712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41504e+04 -1.50006e+04 -1.23503e+05 3.04647e+04 -9.30380e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 -3.49606e+01 2.08690e-04 DD step 166584999 load imb.: force 22.0% Step Time Lambda 166585000 3331700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98432e+03 1.18560e+04 1.97560e+01 5.25004e+01 -8.93376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37660e+04 -1.49533e+04 -1.23144e+05 3.07057e+04 -9.24386e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 -5.35532e+01 2.02516e-04 DD step 166589999 load imb.: force 21.3% Step Time Lambda 166590000 3331800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20659e+03 1.18235e+04 1.43802e+01 6.45745e+01 -8.98041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38825e+04 -1.51111e+04 -1.23689e+05 3.02220e+04 -9.34667e+04 Temperature Pressure (bar) Constr. rmsd 2.95998e+02 -6.32505e+00 1.98714e-04 DD step 166594999 load imb.: force 21.9% Step Time Lambda 166595000 3331900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02225e+03 1.17309e+04 1.34443e+01 7.35935e+01 -8.92397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.49200e+04 -1.23293e+05 3.04486e+04 -9.28442e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 3.23646e+01 1.86774e-04 DD step 166599999 load imb.: force 21.4% Step Time Lambda 166600000 3332000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08884e+03 1.20800e+04 1.25155e+01 4.70236e+01 -8.95520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.51185e+04 -1.23688e+05 3.08981e+04 -9.27895e+04 Temperature Pressure (bar) Constr. rmsd 3.02620e+02 4.56403e+01 2.02389e-04 DD step 166604999 load imb.: force 21.8% Step Time Lambda 166605000 3332100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00202e+03 1.18866e+04 7.24121e+00 5.19297e+01 -8.98118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39257e+04 -1.49042e+04 -1.23694e+05 3.05146e+04 -9.31793e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 -2.76969e+01 1.92040e-04 DD step 166609999 load imb.: force 19.6% Step Time Lambda 166610000 3332200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00055e+03 1.20118e+04 8.05996e+00 5.72168e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40452e+04 -1.50714e+04 -1.23127e+05 3.07423e+04 -9.23845e+04 Temperature Pressure (bar) Constr. rmsd 3.01093e+02 -2.70107e+01 1.76630e-04 DD step 166614999 load imb.: force 21.1% Step Time Lambda 166615000 3332300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06560e+03 1.19408e+04 1.32583e+01 8.16026e+01 -8.90729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38599e+04 -1.50445e+04 -1.22876e+05 3.10925e+04 -9.17835e+04 Temperature Pressure (bar) Constr. rmsd 3.04523e+02 5.43565e+01 1.93295e-04 DD step 166619999 load imb.: force 21.8% Step Time Lambda 166620000 3332400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24507e+03 1.19583e+04 1.22605e+01 6.50538e+01 -8.89557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45407e+04 -1.51234e+04 -1.23339e+05 3.06040e+04 -9.27350e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 1.28573e+02 1.97659e-04 DD step 166624999 load imb.: force 19.1% Step Time Lambda 166625000 3332500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11890e+03 1.19797e+04 1.79826e+01 5.68638e+01 -8.92253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42458e+04 -1.51788e+04 -1.23476e+05 3.09149e+04 -9.25615e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 -1.09146e+01 1.89444e-04 DD step 166629999 load imb.: force 19.8% Step Time Lambda 166630000 3332600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97848e+03 1.21126e+04 1.18783e+01 4.29042e+01 -8.92365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.50306e+04 -1.23727e+05 3.06083e+04 -9.31190e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 4.23765e+01 2.02431e-04 DD step 166634999 load imb.: force 27.3% Step Time Lambda 166635000 3332700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16192e+03 1.20756e+04 2.70862e+01 6.09977e+01 -8.94781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43614e+04 -1.50546e+04 -1.23568e+05 3.03316e+04 -9.32369e+04 Temperature Pressure (bar) Constr. rmsd 2.97071e+02 5.96914e+01 1.95370e-04 DD step 166639999 load imb.: force 21.5% Step Time Lambda 166640000 3332800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03172e+03 1.18724e+04 1.60605e+01 4.69535e+01 -8.92589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36560e+04 -1.49371e+04 -1.22885e+05 3.04546e+04 -9.24303e+04 Temperature Pressure (bar) Constr. rmsd 2.98275e+02 -2.17296e+01 2.03462e-04 DD step 166644999 load imb.: force 22.8% Step Time Lambda 166645000 3332900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03966e+03 1.18410e+04 1.95937e+01 6.00604e+01 -8.95476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43018e+04 -1.50300e+04 -1.23919e+05 3.09019e+04 -9.30172e+04 Temperature Pressure (bar) Constr. rmsd 3.02657e+02 3.65076e+01 2.02236e-04 DD step 166649999 load imb.: force 18.7% Step Time Lambda 166650000 3333000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82882e+03 1.20416e+04 1.42533e+01 6.46451e+01 -8.93552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46908e+04 -1.49922e+04 -1.24089e+05 3.05158e+04 -9.35731e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 5.30369e+01 1.86336e-04 DD step 166654999 load imb.: force 22.7% Step Time Lambda 166655000 3333100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00493e+03 1.18817e+04 1.20520e+01 6.50105e+01 -8.89671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41816e+04 -1.51289e+04 -1.23314e+05 3.06223e+04 -9.26917e+04 Temperature Pressure (bar) Constr. rmsd 2.99918e+02 -1.02058e+01 1.91543e-04 DD step 166659999 load imb.: force 23.0% Step Time Lambda 166660000 3333200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15587e+03 1.20973e+04 1.61495e+01 5.54320e+01 -8.95204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.51448e+04 -1.23863e+05 3.13151e+04 -9.25478e+04 Temperature Pressure (bar) Constr. rmsd 3.06703e+02 -1.16183e+02 1.94475e-04 DD step 166664999 load imb.: force 22.5% Step Time Lambda 166665000 3333300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16967e+03 1.19548e+04 1.40942e+01 5.72292e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38255e+04 -1.51310e+04 -1.23217e+05 3.04851e+04 -9.27323e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 -5.14262e+01 1.97609e-04 DD step 166669999 load imb.: force 26.3% Step Time Lambda 166670000 3333400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14930e+03 1.19900e+04 1.50723e+01 4.66176e+01 -8.95747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42926e+04 -1.50681e+04 -1.23734e+05 3.00261e+04 -9.37082e+04 Temperature Pressure (bar) Constr. rmsd 2.94079e+02 -6.09332e+01 1.97830e-04 DD step 166674999 load imb.: force 21.6% Step Time Lambda 166675000 3333500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05480e+03 1.21089e+04 1.99992e+01 7.94281e+01 -8.98108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39940e+04 -1.51134e+04 -1.23655e+05 3.04053e+04 -9.32499e+04 Temperature Pressure (bar) Constr. rmsd 2.97793e+02 5.77314e+01 1.94444e-04 DD step 166679999 load imb.: force 20.9% Step Time Lambda 166680000 3333600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92667e+03 1.19528e+04 1.68271e+01 5.66824e+01 -8.91700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35176e+04 -1.50746e+04 -1.22809e+05 3.05968e+04 -9.22124e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 -8.99291e+01 1.95872e-04 DD step 166684999 load imb.: force 23.6% Step Time Lambda 166685000 3333700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13132e+03 1.18526e+04 6.56760e+00 5.55255e+01 -8.93806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40087e+04 -1.49233e+04 -1.23266e+05 3.08108e+04 -9.24557e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 6.59446e+01 2.04619e-04 DD step 166689999 load imb.: force 22.4% Step Time Lambda 166690000 3333800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84656e+03 1.17661e+04 1.89141e+01 7.23442e+01 -8.90315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41770e+04 -1.49107e+04 -1.23415e+05 3.08770e+04 -9.25382e+04 Temperature Pressure (bar) Constr. rmsd 3.02413e+02 1.49610e+02 2.00122e-04 DD step 166694999 load imb.: force 18.8% Step Time Lambda 166695000 3333900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02946e+03 1.20179e+04 2.52045e+01 6.70150e+01 -8.91200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35286e+04 -1.49621e+04 -1.22471e+05 3.08259e+04 -9.16452e+04 Temperature Pressure (bar) Constr. rmsd 3.01912e+02 7.26258e+00 2.03381e-04 DD step 166699999 load imb.: force 22.4% Step Time Lambda 166700000 3334000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21116e+03 1.19565e+04 2.13509e+01 7.67391e+01 -8.91700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38540e+04 -1.50156e+04 -1.22774e+05 3.10789e+04 -9.16950e+04 Temperature Pressure (bar) Constr. rmsd 3.04390e+02 2.51535e+01 1.96336e-04 DD step 166704999 load imb.: force 23.4% Step Time Lambda 166705000 3334100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11939e+03 1.18146e+04 4.66582e+00 6.73074e+01 -8.97111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36316e+04 -1.49865e+04 -1.23323e+05 3.04654e+04 -9.28579e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 -1.32110e+02 1.90856e-04 DD step 166709999 load imb.: force 22.8% Step Time Lambda 166710000 3334200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93858e+03 1.18771e+04 2.26934e+01 6.64865e+01 -8.86516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46631e+04 -1.50788e+04 -1.23489e+05 3.03026e+04 -9.31861e+04 Temperature Pressure (bar) Constr. rmsd 2.96787e+02 1.48862e+02 2.02561e-04 DD step 166714999 load imb.: force 24.0% Step Time Lambda 166715000 3334300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95915e+03 1.18823e+04 2.18449e+01 4.72839e+01 -8.89621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38128e+04 -1.50259e+04 -1.22890e+05 3.01984e+04 -9.26919e+04 Temperature Pressure (bar) Constr. rmsd 2.95766e+02 -6.82955e+01 2.11978e-04 DD step 166719999 load imb.: force 22.9% Step Time Lambda 166720000 3334400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12590e+03 1.18452e+04 1.46272e+01 5.65122e+01 -8.89167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34912e+04 -1.51509e+04 -1.22516e+05 3.06778e+04 -9.18387e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 1.93419e+01 2.04010e-04 DD step 166724999 load imb.: force 19.8% Step Time Lambda 166725000 3334500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86732e+03 1.22244e+04 1.30193e+01 5.57557e+01 -8.88395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48994e+04 -1.51742e+04 -1.23753e+05 3.12650e+04 -9.24877e+04 Temperature Pressure (bar) Constr. rmsd 3.06213e+02 3.76682e+01 1.92666e-04 DD step 166729999 load imb.: force 21.4% Step Time Lambda 166730000 3334600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99904e+03 1.19831e+04 1.85455e+01 5.72597e+01 -8.91361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40911e+04 -1.50207e+04 -1.23190e+05 3.05607e+04 -9.26292e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 1.32863e+02 2.14745e-04 DD step 166734999 load imb.: force 20.2% Step Time Lambda 166735000 3334700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05264e+03 1.17190e+04 1.06483e+01 6.78712e+01 -8.89250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38706e+04 -1.48717e+04 -1.22817e+05 3.05936e+04 -9.22236e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -1.20363e+01 1.99116e-04 DD step 166739999 load imb.: force 21.8% Step Time Lambda 166740000 3334800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01821e+03 1.18552e+04 1.62237e+01 3.94534e+01 -8.90858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36396e+04 -1.48949e+04 -1.22691e+05 3.03000e+04 -9.23912e+04 Temperature Pressure (bar) Constr. rmsd 2.96762e+02 6.59560e+01 1.94391e-04 DD step 166744999 load imb.: force 22.0% Step Time Lambda 166745000 3334900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11368e+03 1.19926e+04 2.12856e+01 5.26913e+01 -8.98206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42329e+04 -1.52269e+04 -1.24100e+05 3.03673e+04 -9.37328e+04 Temperature Pressure (bar) Constr. rmsd 2.97421e+02 4.38359e+01 1.89420e-04 DD step 166749999 load imb.: force 20.8% Step Time Lambda 166750000 3335000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90321e+03 1.19393e+04 1.23826e+01 8.32403e+01 -8.92918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35324e+04 -1.49833e+04 -1.22869e+05 3.12319e+04 -9.16375e+04 Temperature Pressure (bar) Constr. rmsd 3.05889e+02 -3.29534e+01 2.09599e-04 DD step 166754999 load imb.: force 24.0% Step Time Lambda 166755000 3335100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08472e+03 1.17703e+04 5.09381e+00 8.98823e+01 -8.96492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42154e+04 -1.49423e+04 -1.23857e+05 3.10515e+04 -9.28055e+04 Temperature Pressure (bar) Constr. rmsd 3.04122e+02 -1.76688e+01 2.10361e-04 DD step 166759999 load imb.: force 22.5% Step Time Lambda 166760000 3335200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01394e+03 1.18005e+04 2.29558e+01 5.71670e+01 -8.96099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45507e+04 -1.49647e+04 -1.24231e+05 3.04834e+04 -9.37474e+04 Temperature Pressure (bar) Constr. rmsd 2.98558e+02 4.72739e+01 1.91752e-04 DD step 166764999 load imb.: force 21.6% Step Time Lambda 166765000 3335300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08111e+03 1.18387e+04 2.26075e+01 7.28578e+01 -8.98779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42910e+04 -1.50661e+04 -1.24220e+05 3.09294e+04 -9.32904e+04 Temperature Pressure (bar) Constr. rmsd 3.02926e+02 5.71123e+01 2.13453e-04 DD step 166769999 load imb.: force 21.3% Step Time Lambda 166770000 3335400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94005e+03 1.18156e+04 2.72217e+01 5.59233e+01 -8.91162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42779e+04 -1.50704e+04 -1.23626e+05 3.07505e+04 -9.28753e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 6.77461e+01 1.93520e-04 DD step 166774999 load imb.: force 18.6% Step Time Lambda 166775000 3335500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13945e+03 1.18026e+04 1.25852e+01 6.10098e+01 -8.95717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33189e+04 -1.49250e+04 -1.22800e+05 3.06372e+04 -9.21628e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 -4.70753e+01 1.99302e-04 DD step 166779999 load imb.: force 21.7% Step Time Lambda 166780000 3335600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99284e+03 1.18962e+04 4.30588e+01 7.90305e+01 -8.94187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39535e+04 -1.49481e+04 -1.23309e+05 3.05257e+04 -9.27835e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 -5.56233e+01 1.87419e-04 DD step 166784999 load imb.: force 21.2% Step Time Lambda 166785000 3335700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85873e+03 1.18514e+04 2.52036e+01 5.16102e+01 -8.97501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39132e+04 -1.48996e+04 -1.23776e+05 3.06875e+04 -9.30884e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 4.48203e+01 1.96246e-04 DD step 166789999 load imb.: force 22.3% Step Time Lambda 166790000 3335800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98356e+03 1.18170e+04 2.55631e+01 5.98576e+01 -8.90549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45914e+04 -1.50446e+04 -1.23805e+05 3.04826e+04 -9.33223e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 1.27980e+02 2.03808e-04 DD step 166794999 load imb.: force 22.6% Step Time Lambda 166795000 3335900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99833e+03 1.15864e+04 2.00904e+01 6.13754e+01 -8.93966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35899e+04 -1.48134e+04 -1.23134e+05 3.06954e+04 -9.24383e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -5.24139e+00 1.89145e-04 DD step 166799999 load imb.: force 21.8% Step Time Lambda 166800000 3336000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21129e+03 1.19909e+04 1.79228e+01 5.25644e+01 -8.93530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39700e+04 -1.51186e+04 -1.23169e+05 3.04481e+04 -9.27208e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 -3.07975e+01 1.84113e-04 DD step 166804999 load imb.: force 22.9% Step Time Lambda 166805000 3336100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22763e+03 1.17738e+04 1.46259e+01 4.51242e+01 -8.89379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34542e+04 -1.49719e+04 -1.22303e+05 3.05096e+04 -9.17932e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 6.03279e+01 1.94854e-04 DD step 166809999 load imb.: force 21.6% Step Time Lambda 166810000 3336200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94850e+03 1.18572e+04 1.51011e+01 6.72841e+01 -8.91352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37720e+04 -1.49902e+04 -1.23009e+05 3.03017e+04 -9.27076e+04 Temperature Pressure (bar) Constr. rmsd 2.96778e+02 -4.02606e+01 1.88011e-04 DD step 166814999 load imb.: force 22.5% Step Time Lambda 166815000 3336300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20686e+03 1.18411e+04 2.35484e+01 4.71574e+01 -8.92430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37260e+04 -1.48786e+04 -1.22729e+05 3.05637e+04 -9.21653e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 1.10644e+02 2.04919e-04 DD step 166819999 load imb.: force 24.1% Step Time Lambda 166820000 3336400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05305e+03 1.19154e+04 2.96225e+01 6.81006e+01 -8.91951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42354e+04 -1.49629e+04 -1.23327e+05 3.08378e+04 -9.24895e+04 Temperature Pressure (bar) Constr. rmsd 3.02028e+02 5.21783e+01 1.94290e-04 DD step 166824999 load imb.: force 20.1% Step Time Lambda 166825000 3336500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05966e+03 1.20560e+04 3.17670e+01 4.97991e+01 -8.97078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40813e+04 -1.50676e+04 -1.23659e+05 3.05987e+04 -9.30607e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 -3.26338e+01 1.95467e-04 DD step 166829999 load imb.: force 21.9% Step Time Lambda 166830000 3336600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10689e+03 1.19538e+04 1.82553e+01 5.25735e+01 -8.91881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44607e+04 -1.52090e+04 -1.23726e+05 3.04082e+04 -9.33180e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 -1.30971e+01 2.05940e-04 DD step 166834999 load imb.: force 22.3% Step Time Lambda 166835000 3336700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13083e+03 1.17030e+04 1.10214e+01 7.41990e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35289e+04 -1.48546e+04 -1.22733e+05 3.07519e+04 -9.19815e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 -3.54763e+01 1.92178e-04 DD step 166839999 load imb.: force 22.3% Step Time Lambda 166840000 3336800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10252e+03 1.19226e+04 2.35905e+01 7.54791e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42257e+04 -1.50243e+04 -1.23443e+05 3.09551e+04 -9.24883e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 1.50611e+01 1.99387e-04 DD step 166844999 load imb.: force 21.4% Step Time Lambda 166845000 3336900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14863e+03 1.19867e+04 1.36520e+01 4.34863e+01 -8.89552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43462e+04 -1.51142e+04 -1.23223e+05 3.04156e+04 -9.28075e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 -2.95989e+01 1.94187e-04 DD step 166849999 load imb.: force 23.1% Step Time Lambda 166850000 3337000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00424e+03 1.20844e+04 1.75697e+01 7.31872e+01 -8.94010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40738e+04 -1.51644e+04 -1.23460e+05 3.08487e+04 -9.26110e+04 Temperature Pressure (bar) Constr. rmsd 3.02135e+02 6.29947e+01 2.02858e-04 DD step 166854999 load imb.: force 23.8% Step Time Lambda 166855000 3337100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16645e+03 1.21497e+04 2.04656e+01 6.15904e+01 -8.95293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39869e+04 -1.51025e+04 -1.23220e+05 3.05662e+04 -9.26543e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 6.58982e+01 2.00820e-04 DD step 166859999 load imb.: force 21.0% Step Time Lambda 166860000 3337200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03789e+03 1.17780e+04 2.26796e+01 5.47807e+01 -8.85505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33858e+04 -1.50488e+04 -1.22092e+05 3.08626e+04 -9.12291e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 7.66495e+01 2.00546e-04 DD step 166864999 load imb.: force 20.6% Step Time Lambda 166865000 3337300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99324e+03 1.20055e+04 2.34675e+01 4.10305e+01 -8.93946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42412e+04 -1.50640e+04 -1.23637e+05 3.09372e+04 -9.26993e+04 Temperature Pressure (bar) Constr. rmsd 3.03002e+02 3.80237e+01 1.94348e-04 DD step 166869999 load imb.: force 21.3% Step Time Lambda 166870000 3337400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15648e+03 1.19833e+04 1.57847e+01 5.32671e+01 -8.93928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41580e+04 -1.51144e+04 -1.23456e+05 3.10131e+04 -9.24433e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 -4.42458e+01 1.91341e-04 DD step 166874999 load imb.: force 22.6% Step Time Lambda 166875000 3337500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93833e+03 1.16581e+04 2.23909e+01 7.23118e+01 -8.93333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36412e+04 -1.48250e+04 -1.23108e+05 3.04548e+04 -9.26535e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 5.14875e+00 1.97192e-04 DD step 166879999 load imb.: force 23.0% Step Time Lambda 166880000 3337600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15088e+03 1.17819e+04 1.25999e+01 4.50596e+01 -8.89987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40568e+04 -1.51005e+04 -1.23165e+05 3.09101e+04 -9.22554e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 -7.19454e+01 2.09092e-04 DD step 166884999 load imb.: force 20.7% Step Time Lambda 166885000 3337700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21863e+03 1.16933e+04 1.19886e+01 4.56461e+01 -8.92877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40349e+04 -1.50014e+04 -1.23354e+05 3.05307e+04 -9.28238e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 -1.20023e+01 2.09315e-04 DD step 166889999 load imb.: force 20.5% Step Time Lambda 166890000 3337800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91631e+03 1.18281e+04 1.09728e+01 4.87439e+01 -8.92077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38566e+04 -1.49393e+04 -1.23199e+05 3.03707e+04 -9.28287e+04 Temperature Pressure (bar) Constr. rmsd 2.97454e+02 4.50781e+01 1.90381e-04 DD step 166894999 load imb.: force 22.4% Step Time Lambda 166895000 3337900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13889e+03 1.19850e+04 1.54362e+01 5.89610e+01 -8.96106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.51299e+04 -1.23622e+05 3.07063e+04 -9.29159e+04 Temperature Pressure (bar) Constr. rmsd 3.00741e+02 -2.06174e+01 1.99071e-04 Writing checkpoint, step 166895885 at Tue Apr 7 13:06:06 2015 DD step 166899999 load imb.: force 25.7% Step Time Lambda 166900000 3338000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12984e+03 1.19110e+04 7.48187e+00 5.72518e+01 -8.87663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41765e+04 -1.51251e+04 -1.22962e+05 3.08122e+04 -9.21501e+04 Temperature Pressure (bar) Constr. rmsd 3.01778e+02 -4.92475e+01 1.92518e-04 DD step 166904999 load imb.: force 21.8% Step Time Lambda 166905000 3338100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95821e+03 1.18177e+04 1.44598e+01 6.28864e+01 -8.89373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38787e+04 -1.51677e+04 -1.23130e+05 3.08389e+04 -9.22915e+04 Temperature Pressure (bar) Constr. rmsd 3.02040e+02 9.75950e+01 1.88287e-04 DD step 166909999 load imb.: force 20.4% Step Time Lambda 166910000 3338200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08578e+03 1.19220e+04 1.81641e+01 6.50283e+01 -8.92266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42009e+04 -1.50566e+04 -1.23393e+05 3.05919e+04 -9.28011e+04 Temperature Pressure (bar) Constr. rmsd 2.99621e+02 4.24560e+01 1.95900e-04 DD step 166914999 load imb.: force 22.3% Step Time Lambda 166915000 3338300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07342e+03 1.18274e+04 1.19524e+01 5.74913e+01 -8.94261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39004e+04 -1.50154e+04 -1.23372e+05 3.05199e+04 -9.28517e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -5.04477e+01 1.98096e-04 DD step 166919999 load imb.: force 24.5% Step Time Lambda 166920000 3338400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01465e+03 1.20237e+04 2.01738e+01 5.14609e+01 -8.98287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46818e+04 -1.51906e+04 -1.24591e+05 3.02530e+04 -9.43380e+04 Temperature Pressure (bar) Constr. rmsd 2.96302e+02 -4.43250e+01 1.98740e-04 DD step 166924999 load imb.: force 22.9% Step Time Lambda 166925000 3338500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03491e+03 1.18175e+04 1.25626e+01 4.88633e+01 -8.94653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38766e+04 -1.50311e+04 -1.23459e+05 3.06612e+04 -9.27980e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 6.90170e+01 2.06765e-04 DD step 166929999 load imb.: force 20.3% Step Time Lambda 166930000 3338600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96674e+03 1.19227e+04 1.89071e+01 7.35087e+01 -8.97258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35024e+04 -1.50153e+04 -1.23262e+05 3.05137e+04 -9.27480e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 1.97096e+01 2.12034e-04 DD step 166934999 load imb.: force 24.0% Step Time Lambda 166935000 3338700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00907e+03 1.19188e+04 1.33498e+01 4.19052e+01 -8.89678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43999e+04 -1.50407e+04 -1.23425e+05 3.08092e+04 -9.26160e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 -3.78931e+01 1.97064e-04 DD step 166939999 load imb.: force 21.1% Step Time Lambda 166940000 3338800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92819e+03 1.20041e+04 1.37415e+01 6.24741e+01 -8.91074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42335e+04 -1.51062e+04 -1.23439e+05 3.03379e+04 -9.31007e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 2.22034e+01 1.98909e-04 DD step 166944999 load imb.: force 21.7% Step Time Lambda 166945000 3338900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87421e+03 1.20454e+04 3.20722e+01 4.81083e+01 -8.93421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39100e+04 -1.49778e+04 -1.23230e+05 3.05208e+04 -9.27093e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 4.73865e+01 1.93704e-04 DD step 166949999 load imb.: force 24.5% Step Time Lambda 166950000 3339000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11964e+03 1.19329e+04 2.01283e+01 6.39185e+01 -8.92663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42343e+04 -1.50641e+04 -1.23428e+05 3.05273e+04 -9.29007e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 6.62722e+01 1.88425e-04 DD step 166954999 load imb.: force 20.4% Step Time Lambda 166955000 3339100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00433e+03 1.20325e+04 2.97576e+01 7.52925e+01 -8.95643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39309e+04 -1.49370e+04 -1.23290e+05 3.05419e+04 -9.27485e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 1.24220e+02 1.89420e-04 DD step 166959999 load imb.: force 23.4% Step Time Lambda 166960000 3339200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94307e+03 1.19737e+04 1.86520e+01 4.98720e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36883e+04 -1.50523e+04 -1.23121e+05 3.06337e+04 -9.24869e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 -8.53686e+01 1.88154e-04 DD step 166964999 load imb.: force 20.9% Step Time Lambda 166965000 3339300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97255e+03 1.20243e+04 6.22377e+00 4.81917e+01 -8.95638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42196e+04 -1.51452e+04 -1.23877e+05 3.06733e+04 -9.32040e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 1.64661e+01 2.00346e-04 DD step 166969999 load imb.: force 22.0% Step Time Lambda 166970000 3339400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05482e+03 1.19719e+04 1.45749e+01 7.74294e+01 -8.95052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44119e+04 -1.51317e+04 -1.23930e+05 3.08053e+04 -9.31246e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 5.34131e-01 2.04627e-04 DD step 166974999 load imb.: force 24.2% Step Time Lambda 166975000 3339500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24131e+03 1.20413e+04 1.93203e+01 5.63167e+01 -8.94051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37185e+04 -1.50655e+04 -1.22831e+05 3.08926e+04 -9.19383e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 -2.26377e+01 2.03060e-04 DD step 166979999 load imb.: force 21.0% Step Time Lambda 166980000 3339600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21318e+03 1.21203e+04 8.03619e+00 4.36834e+01 -8.89955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39281e+04 -1.51264e+04 -1.22665e+05 3.04378e+04 -9.22271e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 -1.46686e+01 1.98924e-04 DD step 166984999 load imb.: force 23.9% Step Time Lambda 166985000 3339700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09513e+03 1.17523e+04 1.42911e+01 4.75182e+01 -8.90954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30633e+04 -1.49119e+04 -1.22161e+05 3.09941e+04 -9.11672e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 6.63245e-01 1.94462e-04 DD step 166989999 load imb.: force 21.8% Step Time Lambda 166990000 3339800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12921e+03 1.16921e+04 6.81191e+00 3.12729e+01 -8.96562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38957e+04 -1.49535e+04 -1.23646e+05 3.05259e+04 -9.31202e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 -1.85556e+01 1.87047e-04 DD step 166994999 load imb.: force 21.0% Step Time Lambda 166995000 3339900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98005e+03 1.19939e+04 3.20138e+01 5.58093e+01 -8.87070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42989e+04 -1.51238e+04 -1.23068e+05 3.07498e+04 -9.23181e+04 Temperature Pressure (bar) Constr. rmsd 3.01167e+02 1.33002e+02 2.09695e-04 DD step 166999999 load imb.: force 24.2% Step Time Lambda 167000000 3340000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99374e+03 1.19387e+04 1.69627e+01 6.92297e+01 -8.91779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41744e+04 -1.49646e+04 -1.23298e+05 3.04582e+04 -9.28401e+04 Temperature Pressure (bar) Constr. rmsd 2.98311e+02 1.18254e+02 2.02210e-04 DD step 167004999 load imb.: force 22.7% Step Time Lambda 167005000 3340100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93544e+03 1.19699e+04 1.42445e+01 8.06362e+01 -8.89591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.50817e+04 -1.23244e+05 3.07613e+04 -9.24831e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 2.16661e+01 1.94533e-04 DD step 167009999 load imb.: force 23.6% Step Time Lambda 167010000 3340200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09217e+03 1.17325e+04 1.17188e+01 4.94412e+01 -8.95873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37819e+04 -1.50312e+04 -1.23515e+05 3.04431e+04 -9.30714e+04 Temperature Pressure (bar) Constr. rmsd 2.98163e+02 -7.30710e+01 1.92881e-04 DD step 167014999 load imb.: force 22.8% Step Time Lambda 167015000 3340300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94041e+03 1.20060e+04 8.31986e+00 6.96681e+01 -8.89505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47254e+04 -1.51124e+04 -1.23764e+05 3.07678e+04 -9.29961e+04 Temperature Pressure (bar) Constr. rmsd 3.01343e+02 -1.58551e+01 2.10087e-04 DD step 167019999 load imb.: force 21.9% Step Time Lambda 167020000 3340400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15147e+03 1.18531e+04 2.71660e+01 7.48192e+01 -8.90445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33098e+04 -1.52029e+04 -1.22451e+05 3.08438e+04 -9.16068e+04 Temperature Pressure (bar) Constr. rmsd 3.02087e+02 -9.32653e+01 2.02692e-04 DD step 167024999 load imb.: force 19.4% Step Time Lambda 167025000 3340500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07858e+03 1.18119e+04 2.12155e+01 6.19875e+01 -8.91251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38960e+04 -1.49179e+04 -1.22965e+05 3.06136e+04 -9.23516e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 -9.52615e+00 1.92301e-04 DD step 167029999 load imb.: force 21.6% Step Time Lambda 167030000 3340600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93701e+03 1.18052e+04 1.57060e+01 7.31360e+01 -8.98282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40136e+04 -1.49847e+04 -1.23995e+05 3.06174e+04 -9.33780e+04 Temperature Pressure (bar) Constr. rmsd 2.99870e+02 2.90748e+01 2.04234e-04 DD step 167034999 load imb.: force 22.2% Step Time Lambda 167035000 3340700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87557e+03 1.19338e+04 1.26269e+01 6.13453e+01 -8.96615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38280e+04 -1.50830e+04 -1.23689e+05 3.08721e+04 -9.28171e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 3.95314e+01 2.07540e-04 DD step 167039999 load imb.: force 21.5% Step Time Lambda 167040000 3340800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01029e+03 1.19980e+04 1.15358e+01 4.87063e+01 -8.96268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36907e+04 -1.49012e+04 -1.23150e+05 3.10879e+04 -9.20622e+04 Temperature Pressure (bar) Constr. rmsd 3.04478e+02 -2.25788e+01 2.02796e-04 DD step 167044999 load imb.: force 23.1% Step Time Lambda 167045000 3340900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06734e+03 1.17785e+04 3.19689e+01 6.88886e+01 -8.98959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37171e+04 -1.50827e+04 -1.23749e+05 3.10341e+04 -9.27149e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 -5.54334e+00 2.03067e-04 DD step 167049999 load imb.: force 20.5% Step Time Lambda 167050000 3341000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14309e+03 1.17023e+04 1.64150e+01 6.50640e+01 -8.97244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33583e+04 -1.49209e+04 -1.23077e+05 3.03430e+04 -9.27337e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 5.21933e+01 1.97276e-04 DD step 167054999 load imb.: force 22.2% Step Time Lambda 167055000 3341100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15427e+03 1.18616e+04 1.39692e+01 6.95629e+01 -8.96958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36854e+04 -1.49296e+04 -1.23211e+05 3.07408e+04 -9.24706e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 6.07432e+01 1.98356e-04 DD step 167059999 load imb.: force 22.2% Step Time Lambda 167060000 3341200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.18000e+04 2.34427e+01 6.78972e+01 -8.93469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44506e+04 -1.49829e+04 -1.23731e+05 3.15440e+04 -9.21869e+04 Temperature Pressure (bar) Constr. rmsd 3.08945e+02 1.05239e+02 2.10203e-04 DD step 167064999 load imb.: force 24.3% Step Time Lambda 167065000 3341300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05305e+03 1.19615e+04 1.18386e+01 4.18054e+01 -8.96035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38116e+04 -1.51044e+04 -1.23451e+05 3.09600e+04 -9.24913e+04 Temperature Pressure (bar) Constr. rmsd 3.03226e+02 2.58590e+01 2.14546e-04 DD step 167069999 load imb.: force 21.2% Step Time Lambda 167070000 3341400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00196e+03 1.21919e+04 1.97770e+01 6.17918e+01 -8.97823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43719e+04 -1.52108e+04 -1.24090e+05 3.05368e+04 -9.35527e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 -5.50187e+01 2.00265e-04 DD step 167074999 load imb.: force 22.6% Step Time Lambda 167075000 3341500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20039e+03 1.16707e+04 2.38877e+01 5.30001e+01 -8.94510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37456e+04 -1.50444e+04 -1.23293e+05 3.04246e+04 -9.28684e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 -2.26774e+01 1.92857e-04 DD step 167079999 load imb.: force 20.5% Step Time Lambda 167080000 3341600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17030e+03 1.19946e+04 1.19567e+01 5.75666e+01 -8.96798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42402e+04 -1.51465e+04 -1.23832e+05 3.06382e+04 -9.31938e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 5.23706e+01 1.94673e-04 DD step 167084999 load imb.: force 20.9% Step Time Lambda 167085000 3341700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85339e+03 1.19413e+04 1.30303e+01 5.66314e+01 -8.90622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32784e+04 -1.49722e+04 -1.22448e+05 3.06740e+04 -9.17743e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 -1.02764e+02 1.93203e-04 DD step 167089999 load imb.: force 19.4% Step Time Lambda 167090000 3341800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10647e+03 1.20058e+04 1.47443e+01 5.46111e+01 -8.90578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41426e+04 -1.50513e+04 -1.23070e+05 3.03914e+04 -9.26787e+04 Temperature Pressure (bar) Constr. rmsd 2.97657e+02 3.55854e+01 1.91595e-04 DD step 167094999 load imb.: force 24.6% Step Time Lambda 167095000 3341900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03310e+03 1.17109e+04 2.21095e+01 6.33745e+01 -8.93084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+04 -1.50129e+04 -1.23799e+05 3.07956e+04 -9.30033e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 1.13822e+01 2.00166e-04 DD step 167099999 load imb.: force 20.9% Step Time Lambda 167100000 3342000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14707e+03 1.18359e+04 2.26485e+01 4.92923e+01 -8.93789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39383e+04 -1.50199e+04 -1.23282e+05 3.04344e+04 -9.28478e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 1.27623e+02 2.04986e-04 DD step 167104999 load imb.: force 28.6% Step Time Lambda 167105000 3342100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19564e+03 1.17902e+04 1.09393e+01 7.31000e+01 -8.93636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42495e+04 -1.50084e+04 -1.23552e+05 3.11774e+04 -9.23741e+04 Temperature Pressure (bar) Constr. rmsd 3.05355e+02 3.33559e+01 1.90771e-04 DD step 167109999 load imb.: force 25.3% Step Time Lambda 167110000 3342200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13528e+03 1.20241e+04 2.02683e+01 6.33305e+01 -9.02067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44133e+04 -1.49596e+04 -1.24337e+05 3.07637e+04 -9.35730e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 2.63802e+01 2.01276e-04 DD step 167114999 load imb.: force 20.5% Step Time Lambda 167115000 3342300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20808e+03 1.19254e+04 1.62483e+01 7.35208e+01 -8.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35958e+04 -1.50376e+04 -1.22448e+05 3.06022e+04 -9.18462e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 1.52451e+01 1.95036e-04 DD step 167119999 load imb.: force 20.8% Step Time Lambda 167120000 3342400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01953e+03 1.17750e+04 1.70258e+01 4.55350e+01 -8.93545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40697e+04 -1.51646e+04 -1.23732e+05 3.08643e+04 -9.28675e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 1.74277e+01 1.88526e-04 DD step 167124999 load imb.: force 18.4% Step Time Lambda 167125000 3342500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10068e+03 1.19215e+04 1.23999e+01 3.95393e+01 -8.94034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43744e+04 -1.50616e+04 -1.23765e+05 3.04009e+04 -9.33644e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 4.78224e+00 2.04206e-04 DD step 167129999 load imb.: force 20.4% Step Time Lambda 167130000 3342600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05550e+03 1.17875e+04 1.89880e+01 6.06861e+01 -8.93805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36809e+04 -1.49203e+04 -1.23059e+05 3.01546e+04 -9.29045e+04 Temperature Pressure (bar) Constr. rmsd 2.95338e+02 -8.40727e+01 1.93190e-04 DD step 167134999 load imb.: force 21.6% Step Time Lambda 167135000 3342700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98302e+03 1.18383e+04 1.33380e+01 6.25724e+01 -8.95599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42746e+04 -1.49490e+04 -1.23886e+05 3.14359e+04 -9.24503e+04 Temperature Pressure (bar) Constr. rmsd 3.07887e+02 -3.63720e+01 2.11276e-04 DD step 167139999 load imb.: force 22.7% Step Time Lambda 167140000 3342800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98889e+03 1.18164e+04 9.07680e+00 5.94736e+01 -8.89210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39919e+04 -1.49264e+04 -1.22965e+05 3.04828e+04 -9.24827e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 3.52371e+01 2.06090e-04 DD step 167144999 load imb.: force 21.7% Step Time Lambda 167145000 3342900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02280e+03 1.18849e+04 1.71764e+01 4.96906e+01 -9.00176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39365e+04 -1.49593e+04 -1.23939e+05 3.09155e+04 -9.30232e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 8.67638e+01 2.10785e-04 DD step 167149999 load imb.: force 20.0% Step Time Lambda 167150000 3343000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05733e+03 1.19420e+04 8.40302e+00 7.98653e+01 -8.97836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.51481e+04 -1.23844e+05 2.99266e+04 -9.39176e+04 Temperature Pressure (bar) Constr. rmsd 2.93105e+02 -6.11029e+01 1.80288e-04 DD step 167154999 load imb.: force 22.2% Step Time Lambda 167155000 3343100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14287e+03 1.19070e+04 2.71701e+01 5.72115e+01 -8.90865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42128e+04 -1.51931e+04 -1.23358e+05 3.00512e+04 -9.33069e+04 Temperature Pressure (bar) Constr. rmsd 2.94325e+02 -6.01979e+01 2.00281e-04 DD step 167159999 load imb.: force 22.0% Step Time Lambda 167160000 3343200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92653e+03 1.17851e+04 1.64846e+01 6.89380e+01 -8.95776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35465e+04 -1.49103e+04 -1.23237e+05 3.06747e+04 -9.25627e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 -2.70576e+01 2.00170e-04 DD step 167164999 load imb.: force 20.1% Step Time Lambda 167165000 3343300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05785e+03 1.18302e+04 1.67216e+01 5.75166e+01 -8.94882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35041e+04 -1.48903e+04 -1.22920e+05 3.08375e+04 -9.20828e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 -2.61465e+01 2.01306e-04 DD step 167169999 load imb.: force 18.9% Step Time Lambda 167170000 3343400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12634e+03 1.18679e+04 2.03211e+01 6.64761e+01 -8.92383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39794e+04 -1.50611e+04 -1.23198e+05 3.08118e+04 -9.23861e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 3.44799e+01 2.01926e-04 DD step 167174999 load imb.: force 22.6% Step Time Lambda 167175000 3343500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10973e+03 1.18206e+04 1.28469e+01 6.25937e+01 -8.96352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37823e+04 -1.49371e+04 -1.23349e+05 3.11928e+04 -9.21561e+04 Temperature Pressure (bar) Constr. rmsd 3.05506e+02 -7.11332e+01 1.97198e-04 DD step 167179999 load imb.: force 25.2% Step Time Lambda 167180000 3343600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93924e+03 1.17980e+04 1.57435e+01 4.57004e+01 -8.91503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40770e+04 -1.49963e+04 -1.23425e+05 3.07595e+04 -9.26654e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 1.50286e+01 1.98963e-04 DD step 167184999 load imb.: force 21.4% Step Time Lambda 167185000 3343700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78110e+03 1.18021e+04 1.12854e+01 4.54768e+01 -8.95510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40300e+04 -1.47977e+04 -1.23739e+05 3.06058e+04 -9.31329e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 3.93993e+01 1.93615e-04 DD step 167189999 load imb.: force 21.0% Step Time Lambda 167190000 3343800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05537e+03 1.19757e+04 1.86505e+01 9.25218e+01 -8.97219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36845e+04 -1.49367e+04 -1.23201e+05 3.05000e+04 -9.27010e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 1.14103e+02 1.87167e-04 DD step 167194999 load imb.: force 21.0% Step Time Lambda 167195000 3343900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96367e+03 1.20342e+04 3.69025e+01 4.19156e+01 -8.92277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47373e+04 -1.49389e+04 -1.23827e+05 3.09319e+04 -9.28952e+04 Temperature Pressure (bar) Constr. rmsd 3.02951e+02 3.42374e+01 2.01081e-04 DD step 167199999 load imb.: force 20.3% Step Time Lambda 167200000 3344000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03957e+03 1.20695e+04 1.79769e+01 5.36548e+01 -8.91031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37980e+04 -1.49853e+04 -1.22706e+05 3.03981e+04 -9.23076e+04 Temperature Pressure (bar) Constr. rmsd 2.97722e+02 9.06352e+01 1.90293e-04 DD step 167204999 load imb.: force 19.8% Step Time Lambda 167205000 3344100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16123e+03 1.19066e+04 3.39484e+01 5.81008e+01 -8.94114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36376e+04 -1.51380e+04 -1.23027e+05 3.06087e+04 -9.24184e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -4.29008e+01 1.88156e-04 DD step 167209999 load imb.: force 23.5% Step Time Lambda 167210000 3344200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04354e+03 1.19930e+04 1.67423e+01 5.75759e+01 -8.91662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43438e+04 -1.51581e+04 -1.23557e+05 3.06072e+04 -9.29500e+04 Temperature Pressure (bar) Constr. rmsd 2.99771e+02 1.41511e+01 1.94942e-04 DD step 167214999 load imb.: force 21.5% Step Time Lambda 167215000 3344300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01280e+03 1.20184e+04 2.46753e+01 4.20998e+01 -8.96068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41440e+04 -1.51205e+04 -1.23773e+05 3.04286e+04 -9.33448e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -6.91377e+00 2.05876e-04 DD step 167219999 load imb.: force 21.0% Step Time Lambda 167220000 3344400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00646e+03 1.20394e+04 2.04943e+01 6.18711e+01 -8.88581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40717e+04 -1.50345e+04 -1.22836e+05 3.06987e+04 -9.21373e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 -2.92107e+00 1.94238e-04 DD step 167224999 load imb.: force 22.6% Step Time Lambda 167225000 3344500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29069e+03 1.18031e+04 2.61176e+01 5.47850e+01 -8.93238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38876e+04 -1.51118e+04 -1.23149e+05 3.10088e+04 -9.21398e+04 Temperature Pressure (bar) Constr. rmsd 3.03703e+02 9.54117e+01 2.09258e-04 DD step 167229999 load imb.: force 23.7% Step Time Lambda 167230000 3344600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22492e+03 1.18210e+04 1.89851e+01 6.32715e+01 -8.97907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31491e+04 -1.49860e+04 -1.22798e+05 3.03232e+04 -9.24744e+04 Temperature Pressure (bar) Constr. rmsd 2.96989e+02 -2.80709e+01 1.91041e-04 DD step 167234999 load imb.: force 20.6% Step Time Lambda 167235000 3344700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06104e+03 1.18678e+04 1.15265e+01 5.04857e+01 -8.96211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41245e+04 -1.50624e+04 -1.23817e+05 3.09721e+04 -9.28450e+04 Temperature Pressure (bar) Constr. rmsd 3.03344e+02 8.88330e+01 1.87912e-04 DD step 167239999 load imb.: force 21.7% Step Time Lambda 167240000 3344800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95203e+03 1.18543e+04 1.21164e+01 5.46099e+01 -8.95800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37257e+04 -1.48919e+04 -1.23325e+05 3.06206e+04 -9.27040e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 -7.58483e+01 1.93668e-04 DD step 167244999 load imb.: force 21.1% Step Time Lambda 167245000 3344900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19526e+03 1.18706e+04 9.98978e+00 6.33258e+01 -8.96549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36692e+04 -1.49758e+04 -1.23161e+05 3.10509e+04 -9.21099e+04 Temperature Pressure (bar) Constr. rmsd 3.04115e+02 7.73757e+01 2.04302e-04 DD step 167249999 load imb.: force 24.2% Step Time Lambda 167250000 3345000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99752e+03 1.17300e+04 1.70257e+01 5.31306e+01 -8.90525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41215e+04 -1.49100e+04 -1.23286e+05 3.02647e+04 -9.30217e+04 Temperature Pressure (bar) Constr. rmsd 2.96416e+02 6.34142e+01 1.89422e-04 DD step 167254999 load imb.: force 21.7% Step Time Lambda 167255000 3345100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98432e+03 1.18655e+04 2.39059e+01 5.92113e+01 -8.90112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41613e+04 -1.50820e+04 -1.23322e+05 3.04686e+04 -9.28529e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 -1.89447e+01 1.97747e-04 DD step 167259999 load imb.: force 21.6% Step Time Lambda 167260000 3345200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14649e+03 1.17652e+04 1.56045e+01 5.65560e+01 -8.95588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38809e+04 -1.49588e+04 -1.23415e+05 3.08854e+04 -9.25294e+04 Temperature Pressure (bar) Constr. rmsd 3.02495e+02 6.65575e+01 1.99173e-04 DD step 167264999 load imb.: force 22.6% Step Time Lambda 167265000 3345300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01417e+03 1.20823e+04 1.55081e+01 7.16021e+01 -8.93614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42700e+04 -1.51430e+04 -1.23591e+05 3.07546e+04 -9.28362e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 2.85855e+01 1.89335e-04 DD step 167269999 load imb.: force 22.1% Step Time Lambda 167270000 3345400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26980e+03 1.20608e+04 1.81051e+01 5.18465e+01 -8.95205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41022e+04 -1.52092e+04 -1.23431e+05 3.00455e+04 -9.33858e+04 Temperature Pressure (bar) Constr. rmsd 2.94269e+02 -1.27342e+01 1.91011e-04 DD step 167274999 load imb.: force 23.9% Step Time Lambda 167275000 3345500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04267e+03 1.18315e+04 9.19295e+00 5.20950e+01 -8.95780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40242e+04 -1.49366e+04 -1.23603e+05 3.07733e+04 -9.28300e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 2.51268e+01 1.97005e-04 DD step 167279999 load imb.: force 22.5% Step Time Lambda 167280000 3345600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13479e+03 1.17728e+04 1.67564e+01 5.87801e+01 -9.03006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34623e+04 -1.48726e+04 -1.23652e+05 3.05923e+04 -9.30602e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 1.64966e+01 2.00479e-04 DD step 167284999 load imb.: force 23.0% Step Time Lambda 167285000 3345700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03196e+03 1.19043e+04 1.54849e+01 7.27284e+01 -8.92592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32893e+04 -1.49611e+04 -1.22485e+05 3.09803e+04 -9.15048e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 -5.78393e+01 1.89866e-04 DD step 167289999 load imb.: force 24.6% Step Time Lambda 167290000 3345800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84650e+03 1.20537e+04 3.27104e+01 4.06649e+01 -8.89390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45964e+04 -1.49891e+04 -1.23551e+05 3.06369e+04 -9.29141e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -6.91893e+01 1.96806e-04 DD step 167294999 load imb.: force 21.9% Step Time Lambda 167295000 3345900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07866e+03 1.20395e+04 1.34583e+01 5.55625e+01 -8.92229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42693e+04 -1.50509e+04 -1.23356e+05 3.01080e+04 -9.32479e+04 Temperature Pressure (bar) Constr. rmsd 2.94881e+02 -1.04061e+01 1.82697e-04 DD step 167299999 load imb.: force 21.3% Step Time Lambda 167300000 3346000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10727e+03 1.19195e+04 1.89107e+01 6.38489e+01 -8.99187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37436e+04 -1.50943e+04 -1.23647e+05 3.05308e+04 -9.31162e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 -4.13878e+01 1.95508e-04 DD step 167304999 load imb.: force 21.8% Step Time Lambda 167305000 3346100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15775e+03 1.19944e+04 1.51723e+01 4.16306e+01 -8.86609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40373e+04 -1.50785e+04 -1.22568e+05 3.08566e+04 -9.17111e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 -4.76418e+01 2.00382e-04 DD step 167309999 load imb.: force 22.3% Step Time Lambda 167310000 3346200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14666e+03 1.16706e+04 9.89995e+00 6.04446e+01 -8.93503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38391e+04 -1.48031e+04 -1.23105e+05 3.07373e+04 -9.23676e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 4.63012e+01 2.01035e-04 DD step 167314999 load imb.: force 23.4% Step Time Lambda 167315000 3346300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04997e+03 1.19302e+04 2.27824e+01 6.20335e+01 -8.93788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.51018e+04 -1.23871e+05 3.09620e+04 -9.29087e+04 Temperature Pressure (bar) Constr. rmsd 3.03246e+02 -3.04182e+01 2.00580e-04 DD step 167319999 load imb.: force 22.2% Step Time Lambda 167320000 3346400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86254e+03 1.20029e+04 1.51164e+01 7.64019e+01 -8.92773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41163e+04 -1.50857e+04 -1.23522e+05 3.06744e+04 -9.28480e+04 Temperature Pressure (bar) Constr. rmsd 3.00428e+02 4.61223e+01 2.02471e-04 DD step 167324999 load imb.: force 21.5% Step Time Lambda 167325000 3346500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01418e+03 1.20130e+04 1.57356e+01 3.97558e+01 -8.90729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39108e+04 -1.50798e+04 -1.22981e+05 3.07439e+04 -9.22369e+04 Temperature Pressure (bar) Constr. rmsd 3.01109e+02 5.38173e+00 1.99077e-04 DD step 167329999 load imb.: force 22.2% Step Time Lambda 167330000 3346600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01582e+03 1.18221e+04 7.30148e+00 6.69112e+01 -8.95613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34747e+04 -1.50034e+04 -1.23127e+05 3.05655e+04 -9.25619e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 -7.37176e+01 1.85388e-04 DD step 167334999 load imb.: force 21.0% Step Time Lambda 167335000 3346700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18191e+03 1.17983e+04 3.60502e+01 5.42765e+01 -8.90980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33198e+04 -1.49076e+04 -1.22255e+05 3.05636e+04 -9.16913e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 4.98520e+01 1.96650e-04 DD step 167339999 load imb.: force 24.4% Step Time Lambda 167340000 3346800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04004e+03 1.17916e+04 1.06651e+01 5.66846e+01 -8.94265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44230e+04 -1.49149e+04 -1.23866e+05 3.08360e+04 -9.30295e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 -6.34591e+01 2.06402e-04 DD step 167344999 load imb.: force 21.2% Step Time Lambda 167345000 3346900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02022e+03 1.20601e+04 2.13594e+01 4.84334e+01 -8.88054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40950e+04 -1.50511e+04 -1.22801e+05 3.09367e+04 -9.18646e+04 Temperature Pressure (bar) Constr. rmsd 3.02997e+02 2.23201e+01 1.88709e-04 DD step 167349999 load imb.: force 21.4% Step Time Lambda 167350000 3347000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01103e+03 1.18686e+04 1.58579e+01 4.12983e+01 -8.92632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40496e+04 -1.50368e+04 -1.23413e+05 3.05773e+04 -9.28355e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -2.71251e+01 1.91462e-04 Writing checkpoint, step 167353410 at Tue Apr 7 13:21:06 2015 DD step 167354999 load imb.: force 20.7% Step Time Lambda 167355000 3347100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01150e+03 1.18309e+04 7.30470e+00 8.51219e+01 -8.93292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35438e+04 -1.49675e+04 -1.22906e+05 3.06952e+04 -9.22105e+04 Temperature Pressure (bar) Constr. rmsd 3.00632e+02 -1.33767e+02 2.02950e-04 DD step 167359999 load imb.: force 22.2% Step Time Lambda 167360000 3347200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16374e+03 1.19438e+04 1.09505e+01 1.11462e+02 -8.92544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42867e+04 -1.50631e+04 -1.23374e+05 3.05810e+04 -9.27933e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 9.55100e+01 1.85322e-04 DD step 167364999 load imb.: force 20.4% Step Time Lambda 167365000 3347300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04321e+03 1.19454e+04 1.12434e+01 6.20291e+01 -8.94748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.48649e+04 -1.23290e+05 3.08360e+04 -9.24544e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 6.47508e+01 2.03488e-04 DD step 167369999 load imb.: force 19.3% Step Time Lambda 167370000 3347400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92525e+03 1.19044e+04 1.08156e+01 5.94937e+01 -8.96614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40928e+04 -1.50181e+04 -1.23872e+05 3.05237e+04 -9.33487e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 4.76599e+01 1.93736e-04 DD step 167374999 load imb.: force 22.1% Step Time Lambda 167375000 3347500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07438e+03 1.19583e+04 1.19061e+01 5.91610e+01 -8.93278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42832e+04 -1.51697e+04 -1.23677e+05 3.06256e+04 -9.30514e+04 Temperature Pressure (bar) Constr. rmsd 2.99951e+02 3.46428e+01 2.04833e-04 DD step 167379999 load imb.: force 20.7% Step Time Lambda 167380000 3347600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03257e+03 1.18929e+04 1.14794e+01 7.61679e+01 -8.95281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43493e+04 -1.50528e+04 -1.23917e+05 3.07191e+04 -9.31980e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 2.59441e+01 1.90215e-04 DD step 167384999 load imb.: force 20.7% Step Time Lambda 167385000 3347700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07966e+03 1.18179e+04 7.52426e+00 3.78150e+01 -8.91270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40004e+04 -1.49235e+04 -1.23108e+05 3.04904e+04 -9.26176e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 4.81405e+01 1.95913e-04 DD step 167389999 load imb.: force 21.1% Step Time Lambda 167390000 3347800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98953e+03 1.18275e+04 1.83219e+01 4.81270e+01 -8.91052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36648e+04 -1.50833e+04 -1.22970e+05 3.02267e+04 -9.27432e+04 Temperature Pressure (bar) Constr. rmsd 2.96043e+02 2.84890e+01 1.97247e-04 DD step 167394999 load imb.: force 23.0% Step Time Lambda 167395000 3347900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22495e+03 1.18741e+04 1.14234e+01 6.25483e+01 -8.95001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38986e+04 -1.49626e+04 -1.23188e+05 3.09926e+04 -9.21957e+04 Temperature Pressure (bar) Constr. rmsd 3.03545e+02 2.99614e+01 1.96769e-04 DD step 167399999 load imb.: force 24.0% Step Time Lambda 167400000 3348000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09312e+03 1.18938e+04 1.99856e+01 6.31384e+01 -8.89589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39292e+04 -1.50013e+04 -1.22819e+05 3.05919e+04 -9.22275e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 -1.22531e+02 1.96856e-04 DD step 167404999 load imb.: force 22.4% Step Time Lambda 167405000 3348100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88510e+03 1.16622e+04 1.57499e+01 5.98913e+01 -8.93378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40010e+04 -1.48616e+04 -1.23578e+05 3.07426e+04 -9.28349e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 2.93887e+01 2.04530e-04 DD step 167409999 load imb.: force 22.9% Step Time Lambda 167410000 3348200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08257e+03 1.18199e+04 1.29020e+01 5.93630e+01 -8.90373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40179e+04 -1.49677e+04 -1.23048e+05 3.03378e+04 -9.27104e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 6.32915e+01 1.89954e-04 DD step 167414999 load imb.: force 22.6% Step Time Lambda 167415000 3348300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89311e+03 1.17349e+04 1.62472e+01 7.64896e+01 -8.93863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35612e+04 -1.48979e+04 -1.23125e+05 3.07943e+04 -9.23303e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -9.35356e+01 2.06862e-04 DD step 167419999 load imb.: force 22.3% Step Time Lambda 167420000 3348400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93041e+03 1.16477e+04 1.12391e+01 6.75779e+01 -8.92582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36203e+04 -1.49620e+04 -1.23184e+05 3.06811e+04 -9.25024e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 -3.28795e+01 2.00015e-04 DD step 167424999 load imb.: force 20.9% Step Time Lambda 167425000 3348500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09213e+03 1.21642e+04 1.04080e+01 7.81412e+01 -8.94900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41064e+04 -1.51352e+04 -1.23387e+05 3.08036e+04 -9.25829e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 1.03598e+02 2.01395e-04 DD step 167429999 load imb.: force 21.8% Step Time Lambda 167430000 3348600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09191e+03 1.17893e+04 9.02809e+00 6.53844e+01 -8.90431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37281e+04 -1.50480e+04 -1.22864e+05 3.12421e+04 -9.16215e+04 Temperature Pressure (bar) Constr. rmsd 3.05989e+02 4.68163e+01 2.09434e-04 DD step 167434999 load imb.: force 22.3% Step Time Lambda 167435000 3348700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05225e+03 1.17089e+04 2.19051e+01 7.51675e+01 -8.93869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38653e+04 -1.48162e+04 -1.23210e+05 3.10062e+04 -9.22040e+04 Temperature Pressure (bar) Constr. rmsd 3.03678e+02 -6.45559e+00 2.01051e-04 DD step 167439999 load imb.: force 24.5% Step Time Lambda 167440000 3348800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14488e+03 1.18520e+04 2.48326e+01 7.53508e+01 -8.96088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40886e+04 -1.51583e+04 -1.23759e+05 3.04368e+04 -9.33218e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 5.82115e+01 1.95253e-04 DD step 167444999 load imb.: force 23.7% Step Time Lambda 167445000 3348900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31177e+03 1.19291e+04 2.22383e+01 7.03973e+01 -8.87229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44764e+04 -1.50552e+04 -1.22921e+05 3.11118e+04 -9.18092e+04 Temperature Pressure (bar) Constr. rmsd 3.04712e+02 2.91957e+01 2.01665e-04 DD step 167449999 load imb.: force 21.5% Step Time Lambda 167450000 3349000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03408e+03 1.20533e+04 1.88740e+01 3.96964e+01 -8.95284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42697e+04 -1.50544e+04 -1.23707e+05 3.07468e+04 -9.29598e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 1.03353e+02 1.99898e-04 DD step 167454999 load imb.: force 19.6% Step Time Lambda 167455000 3349100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23856e+03 1.18708e+04 2.79973e+01 4.31638e+01 -8.92201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35958e+04 -1.50581e+04 -1.22693e+05 3.06962e+04 -9.19973e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 9.15299e+01 2.06249e-04 DD step 167459999 load imb.: force 19.8% Step Time Lambda 167460000 3349200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01431e+03 1.17086e+04 1.58542e+01 4.59350e+01 -8.96653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39154e+04 -1.49046e+04 -1.23701e+05 3.03964e+04 -9.33043e+04 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 5.84725e+01 1.88509e-04 DD step 167464999 load imb.: force 21.8% Step Time Lambda 167465000 3349300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85546e+03 1.16894e+04 1.62302e+01 3.67140e+01 -8.95719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35375e+04 -1.48335e+04 -1.23345e+05 3.07822e+04 -9.25628e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 -2.98688e+01 2.04295e-04 DD step 167469999 load imb.: force 22.6% Step Time Lambda 167470000 3349400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17400e+03 1.19062e+04 1.27746e+01 6.03666e+01 -8.93928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41505e+04 -1.50850e+04 -1.23475e+05 3.12596e+04 -9.22152e+04 Temperature Pressure (bar) Constr. rmsd 3.06160e+02 -2.62962e+01 2.08480e-04 DD step 167474999 load imb.: force 21.0% Step Time Lambda 167475000 3349500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16150e+03 1.17839e+04 1.81352e+01 6.57513e+01 -8.95084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35194e+04 -1.49898e+04 -1.22988e+05 3.03181e+04 -9.26703e+04 Temperature Pressure (bar) Constr. rmsd 2.96939e+02 7.76449e+01 1.96496e-04 DD step 167479999 load imb.: force 20.5% Step Time Lambda 167480000 3349600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01831e+03 1.22488e+04 1.88128e+01 5.08001e+01 -8.92528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48112e+04 -1.51395e+04 -1.23867e+05 3.09176e+04 -9.29491e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 -5.35867e+00 2.10169e-04 DD step 167484999 load imb.: force 22.5% Step Time Lambda 167485000 3349700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04434e+03 1.20196e+04 1.33961e+01 6.54437e+01 -8.88196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39342e+04 -1.51257e+04 -1.22737e+05 3.05973e+04 -9.21394e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 -2.21091e+00 1.89896e-04 DD step 167489999 load imb.: force 19.9% Step Time Lambda 167490000 3349800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15206e+03 1.18310e+04 2.20760e+01 5.74591e+01 -8.93744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43131e+04 -1.49090e+04 -1.23534e+05 3.10672e+04 -9.24667e+04 Temperature Pressure (bar) Constr. rmsd 3.04276e+02 1.53818e+02 2.04694e-04 DD step 167494999 load imb.: force 22.5% Step Time Lambda 167495000 3349900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15356e+03 1.20012e+04 2.23484e+01 5.34364e+01 -8.90609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43231e+04 -1.50876e+04 -1.23241e+05 3.05035e+04 -9.27376e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 -2.85398e+01 1.97187e-04 DD step 167499999 load imb.: force 23.1% Step Time Lambda 167500000 3350000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97169e+03 1.18263e+04 9.37276e+00 7.13403e+01 -8.89442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33761e+04 -1.48901e+04 -1.22332e+05 3.08091e+04 -9.15227e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 5.22045e+01 2.02749e-04 DD step 167504999 load imb.: force 21.4% Step Time Lambda 167505000 3350100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91646e+03 1.20021e+04 2.55112e+01 7.49909e+01 -8.90752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39064e+04 -1.50867e+04 -1.23049e+05 3.05609e+04 -9.24883e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 -7.37136e+00 1.99785e-04 DD step 167509999 load imb.: force 24.8% Step Time Lambda 167510000 3350200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93916e+03 1.21523e+04 3.45481e+01 4.71426e+01 -8.97439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42370e+04 -1.51436e+04 -1.23951e+05 3.05626e+04 -9.33887e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 -7.34294e+01 1.95613e-04 DD step 167514999 load imb.: force 22.6% Step Time Lambda 167515000 3350300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16876e+03 1.17739e+04 1.49842e+01 5.37808e+01 -8.89679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34792e+04 -1.50333e+04 -1.22469e+05 3.04989e+04 -9.19701e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 2.36507e+01 1.90661e-04 DD step 167519999 load imb.: force 21.7% Step Time Lambda 167520000 3350400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17393e+03 1.19936e+04 1.50151e+01 5.29259e+01 -8.91025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38389e+04 -1.50919e+04 -1.22798e+05 3.03895e+04 -9.24084e+04 Temperature Pressure (bar) Constr. rmsd 2.97638e+02 -4.10563e-01 2.09523e-04 DD step 167524999 load imb.: force 20.3% Step Time Lambda 167525000 3350500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89161e+03 1.15974e+04 1.29169e+01 7.02196e+01 -8.94277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34094e+04 -1.47749e+04 -1.23040e+05 3.08568e+04 -9.21832e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 -5.89923e+01 1.96885e-04 DD step 167529999 load imb.: force 20.8% Step Time Lambda 167530000 3350600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27230e+03 1.21664e+04 2.10718e+01 7.94647e+01 -8.86481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39478e+04 -1.51267e+04 -1.22183e+05 3.10107e+04 -9.11727e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 6.72660e+01 1.93813e-04 DD step 167534999 load imb.: force 22.3% Step Time Lambda 167535000 3350700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81706e+03 1.21108e+04 9.54139e+00 6.15478e+01 -8.93823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45960e+04 -1.50727e+04 -1.24052e+05 3.08904e+04 -9.31617e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 -2.68981e+01 1.97765e-04 DD step 167539999 load imb.: force 21.7% Step Time Lambda 167540000 3350800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13674e+03 1.19904e+04 1.52999e+01 5.90754e+01 -8.97232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36282e+04 -1.50972e+04 -1.23247e+05 3.08408e+04 -9.24064e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 -4.69235e+01 1.94531e-04 DD step 167544999 load imb.: force 19.8% Step Time Lambda 167545000 3350900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09023e+03 1.18407e+04 1.39885e+01 7.80269e+01 -8.96946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40149e+04 -1.49751e+04 -1.23662e+05 3.08354e+04 -9.28262e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 -8.75266e+01 1.93513e-04 DD step 167549999 load imb.: force 21.1% Step Time Lambda 167550000 3351000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05455e+03 1.18127e+04 9.98917e+00 7.23401e+01 -8.89851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39086e+04 -1.51176e+04 -1.23062e+05 3.06596e+04 -9.24022e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -5.00193e+01 2.06301e-04 DD step 167554999 load imb.: force 22.2% Step Time Lambda 167555000 3351100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09029e+03 1.17816e+04 1.15289e+01 4.82961e+01 -8.88277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43423e+04 -1.50743e+04 -1.23313e+05 3.05815e+04 -9.27311e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 4.07907e+01 2.00835e-04 DD step 167559999 load imb.: force 20.0% Step Time Lambda 167560000 3351200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87500e+03 1.19221e+04 3.51824e+01 6.09181e+01 -8.86089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37310e+04 -1.48669e+04 -1.22314e+05 3.07430e+04 -9.15705e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -3.96962e+01 2.08006e-04 DD step 167564999 load imb.: force 23.6% Step Time Lambda 167565000 3351300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86981e+03 1.18590e+04 1.23386e+01 7.94837e+01 -8.90514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42482e+04 -1.50898e+04 -1.23569e+05 3.10721e+04 -9.24966e+04 Temperature Pressure (bar) Constr. rmsd 3.04324e+02 4.35334e+01 2.03082e-04 DD step 167569999 load imb.: force 24.2% Step Time Lambda 167570000 3351400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81723e+03 1.17090e+04 1.82529e+01 3.56521e+01 -8.95793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31248e+04 -1.48978e+04 -1.23022e+05 3.03983e+04 -9.26234e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 -2.21466e+00 1.86029e-04 DD step 167574999 load imb.: force 22.2% Step Time Lambda 167575000 3351500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96919e+03 1.19366e+04 2.07886e+01 7.33859e+01 -8.92557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41647e+04 -1.50237e+04 -1.23444e+05 3.05795e+04 -9.28648e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 -2.00906e+01 1.84858e-04 DD step 167579999 load imb.: force 22.8% Step Time Lambda 167580000 3351600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01007e+03 1.17639e+04 1.38245e+01 4.59289e+01 -8.90435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36361e+04 -1.49729e+04 -1.22819e+05 3.08153e+04 -9.20036e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 4.99053e+01 1.91308e-04 DD step 167584999 load imb.: force 19.3% Step Time Lambda 167585000 3351700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85552e+03 1.18962e+04 1.46158e+01 6.29727e+01 -8.92233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39715e+04 -1.49623e+04 -1.23328e+05 3.03579e+04 -9.29699e+04 Temperature Pressure (bar) Constr. rmsd 2.97328e+02 5.34635e+01 1.94012e-04 DD step 167589999 load imb.: force 22.9% Step Time Lambda 167590000 3351800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11909e+03 1.19031e+04 1.53961e+01 5.53075e+01 -8.95016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36639e+04 -1.50518e+04 -1.23124e+05 3.07610e+04 -9.23635e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -6.82445e+01 1.82199e-04 DD step 167594999 load imb.: force 21.7% Step Time Lambda 167595000 3351900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00231e+03 1.20102e+04 2.54718e+01 5.76879e+01 -8.93088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40317e+04 -1.50656e+04 -1.23310e+05 3.07101e+04 -9.26003e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 2.19963e+01 2.01300e-04 DD step 167599999 load imb.: force 19.0% Step Time Lambda 167600000 3352000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88645e+03 1.18522e+04 2.33909e+01 4.87879e+01 -8.90303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33993e+04 -1.48698e+04 -1.22489e+05 3.03286e+04 -9.21600e+04 Temperature Pressure (bar) Constr. rmsd 2.97041e+02 2.47460e+00 2.02359e-04 DD step 167604999 load imb.: force 20.9% Step Time Lambda 167605000 3352100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14946e+03 1.18545e+04 1.52800e+01 5.67826e+01 -8.91971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43942e+04 -1.52089e+04 -1.23724e+05 3.10725e+04 -9.26516e+04 Temperature Pressure (bar) Constr. rmsd 3.04328e+02 4.49244e+01 2.04661e-04 DD step 167609999 load imb.: force 20.3% Step Time Lambda 167610000 3352200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09214e+03 1.19112e+04 1.33570e+01 4.04493e+01 -8.93197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42747e+04 -1.51067e+04 -1.23644e+05 3.03404e+04 -9.33035e+04 Temperature Pressure (bar) Constr. rmsd 2.97157e+02 -7.93139e+01 2.06142e-04 DD step 167614999 load imb.: force 22.2% Step Time Lambda 167615000 3352300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20312e+03 1.18656e+04 2.12097e+01 6.99926e+01 -8.93943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37604e+04 -1.49964e+04 -1.22991e+05 3.07840e+04 -9.22072e+04 Temperature Pressure (bar) Constr. rmsd 3.01501e+02 -1.56856e+01 2.01469e-04 DD step 167619999 load imb.: force 21.8% Step Time Lambda 167620000 3352400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03701e+03 1.18696e+04 2.21881e+01 6.10608e+01 -8.93627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41236e+04 -1.50319e+04 -1.23528e+05 3.05800e+04 -9.29482e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 -1.88869e+01 2.07007e-04 DD step 167624999 load imb.: force 22.4% Step Time Lambda 167625000 3352500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96579e+03 1.19866e+04 2.09777e+01 6.40890e+01 -8.86477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39031e+04 -1.50983e+04 -1.22612e+05 3.07784e+04 -9.18332e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 3.27407e+01 1.99398e-04 DD step 167629999 load imb.: force 22.4% Step Time Lambda 167630000 3352600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97643e+03 1.18534e+04 1.41675e+01 5.77318e+01 -8.88407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43169e+04 -1.50108e+04 -1.23267e+05 3.07304e+04 -9.25362e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 -2.61768e+01 2.06388e-04 DD step 167634999 load imb.: force 20.2% Step Time Lambda 167635000 3352700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27614e+03 1.18089e+04 2.14795e+01 7.54321e+01 -8.96633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35488e+04 -1.50152e+04 -1.23045e+05 3.05150e+04 -9.25303e+04 Temperature Pressure (bar) Constr. rmsd 2.98867e+02 -2.06633e+01 1.90500e-04 DD step 167639999 load imb.: force 24.8% Step Time Lambda 167640000 3352800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95894e+03 1.18993e+04 1.69895e+01 4.30782e+01 -8.90932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41115e+04 -1.50413e+04 -1.23328e+05 3.09467e+04 -9.23809e+04 Temperature Pressure (bar) Constr. rmsd 3.03095e+02 6.50074e+01 2.00246e-04 DD step 167644999 load imb.: force 21.2% Step Time Lambda 167645000 3352900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06532e+03 1.15334e+04 9.74892e+00 5.26013e+01 -8.86870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36026e+04 -1.47956e+04 -1.22424e+05 3.03073e+04 -9.21168e+04 Temperature Pressure (bar) Constr. rmsd 2.96833e+02 9.53122e+01 2.06441e-04 DD step 167649999 load imb.: force 22.4% Step Time Lambda 167650000 3353000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05807e+03 1.17898e+04 1.17352e+01 6.34971e+01 -8.91121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38251e+04 -1.49184e+04 -1.22933e+05 3.08150e+04 -9.21176e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 -5.58850e+01 1.98531e-04 DD step 167654999 load imb.: force 20.0% Step Time Lambda 167655000 3353100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94593e+03 1.19646e+04 7.86972e+00 5.31347e+01 -8.92262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38459e+04 -1.49515e+04 -1.23052e+05 3.09233e+04 -9.21289e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 -4.01034e+01 1.86530e-04 DD step 167659999 load imb.: force 21.6% Step Time Lambda 167660000 3353200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99578e+03 1.18294e+04 2.40579e+01 5.56745e+01 -8.87912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37896e+04 -1.49004e+04 -1.22576e+05 3.09472e+04 -9.16291e+04 Temperature Pressure (bar) Constr. rmsd 3.03101e+02 9.37693e+01 1.98763e-04 DD step 167664999 load imb.: force 22.6% Step Time Lambda 167665000 3353300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85877e+03 1.20176e+04 1.58754e+01 6.09773e+01 -8.91878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33626e+04 -1.50552e+04 -1.22652e+05 3.06859e+04 -9.19664e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 -8.84245e+01 1.88669e-04 DD step 167669999 load imb.: force 21.7% Step Time Lambda 167670000 3353400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10507e+03 1.19098e+04 1.47591e+01 4.61747e+01 -8.93505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43098e+04 -1.51757e+04 -1.23760e+05 3.03318e+04 -9.34283e+04 Temperature Pressure (bar) Constr. rmsd 2.97073e+02 8.95447e+00 1.98892e-04 DD step 167674999 load imb.: force 25.5% Step Time Lambda 167675000 3353500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09486e+03 1.15591e+04 2.16565e+01 6.90841e+01 -8.90247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35282e+04 -1.49832e+04 -1.22791e+05 3.10131e+04 -9.17783e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 1.04825e+01 1.94849e-04 DD step 167679999 load imb.: force 22.1% Step Time Lambda 167680000 3353600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04005e+03 1.20047e+04 1.75616e+01 7.12757e+01 -8.95625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37598e+04 -1.50030e+04 -1.23192e+05 3.05320e+04 -9.26597e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 2.20373e+01 1.98961e-04 DD step 167684999 load imb.: force 23.4% Step Time Lambda 167685000 3353700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24814e+03 1.19062e+04 1.82905e+01 5.14867e+01 -8.89405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46850e+04 -1.51468e+04 -1.23548e+05 3.06515e+04 -9.28968e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 2.79348e+00 1.97521e-04 DD step 167689999 load imb.: force 21.5% Step Time Lambda 167690000 3353800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10569e+03 1.18380e+04 1.58838e+01 5.34107e+01 -8.90630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39617e+04 -1.50964e+04 -1.23108e+05 3.05101e+04 -9.25981e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 -2.05166e+01 1.93051e-04 DD step 167694999 load imb.: force 19.7% Step Time Lambda 167695000 3353900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04666e+03 1.20631e+04 3.11244e+01 6.07995e+01 -8.91795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42915e+04 -1.50145e+04 -1.23284e+05 3.02398e+04 -9.30441e+04 Temperature Pressure (bar) Constr. rmsd 2.96172e+02 -2.24566e+01 2.02718e-04 DD step 167699999 load imb.: force 22.5% Step Time Lambda 167700000 3354000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05554e+03 1.18158e+04 1.43227e+01 5.24250e+01 -8.90574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35374e+04 -1.49178e+04 -1.22574e+05 3.08289e+04 -9.17456e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 -7.29005e+01 2.09675e-04 DD step 167704999 load imb.: force 23.6% Step Time Lambda 167705000 3354100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12807e+03 1.18244e+04 1.96963e+01 5.14939e+01 -8.91454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33582e+04 -1.49634e+04 -1.22443e+05 3.05195e+04 -9.19239e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 -7.33977e+01 1.98360e-04 DD step 167709999 load imb.: force 20.0% Step Time Lambda 167710000 3354200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14740e+03 1.18015e+04 1.03689e+01 5.42614e+01 -8.94817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40014e+04 -1.50223e+04 -1.23492e+05 3.11106e+04 -9.23814e+04 Temperature Pressure (bar) Constr. rmsd 3.04701e+02 -6.08655e+01 2.04752e-04 DD step 167714999 load imb.: force 20.5% Step Time Lambda 167715000 3354300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98648e+03 1.19619e+04 2.15341e+01 7.38643e+01 -8.89369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41410e+04 -1.50331e+04 -1.23067e+05 3.04694e+04 -9.25978e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 -3.62254e+00 2.07227e-04 DD step 167719999 load imb.: force 19.9% Step Time Lambda 167720000 3354400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92548e+03 1.17361e+04 3.70143e+01 6.31414e+01 -8.93425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.49119e+04 -1.23555e+05 3.05995e+04 -9.29559e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 8.63457e+01 1.95854e-04 DD step 167724999 load imb.: force 19.3% Step Time Lambda 167725000 3354500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19013e+03 1.16823e+04 2.08860e+01 4.98690e+01 -8.89572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35353e+04 -1.50798e+04 -1.22629e+05 3.05777e+04 -9.20515e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 1.32418e+01 1.88140e-04 DD step 167729999 load imb.: force 24.5% Step Time Lambda 167730000 3354600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98819e+03 1.17659e+04 1.49038e+01 4.90184e+01 -8.92460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40227e+04 -1.49764e+04 -1.23427e+05 3.06541e+04 -9.27730e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 9.56245e+00 1.98188e-04 DD step 167734999 load imb.: force 24.2% Step Time Lambda 167735000 3354700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97787e+03 1.18227e+04 1.26710e+01 6.20260e+01 -8.93456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33270e+04 -1.48868e+04 -1.22684e+05 3.00769e+04 -9.26072e+04 Temperature Pressure (bar) Constr. rmsd 2.94576e+02 -3.99868e+01 1.86143e-04 DD step 167739999 load imb.: force 21.5% Step Time Lambda 167740000 3354800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10834e+03 1.21266e+04 2.10180e+01 4.69430e+01 -8.93116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44615e+04 -1.51262e+04 -1.23596e+05 3.08468e+04 -9.27495e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 4.92292e+01 1.94387e-04 DD step 167744999 load imb.: force 20.1% Step Time Lambda 167745000 3354900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32791e+03 1.16879e+04 2.57631e+01 4.36828e+01 -8.87512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32610e+04 -1.49921e+04 -1.21919e+05 3.10935e+04 -9.08256e+04 Temperature Pressure (bar) Constr. rmsd 3.04533e+02 -1.38722e+01 1.96974e-04 DD step 167749999 load imb.: force 20.7% Step Time Lambda 167750000 3355000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98202e+03 1.18316e+04 9.41198e+00 8.47637e+01 -8.91575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38115e+04 -1.49892e+04 -1.23050e+05 3.05815e+04 -9.24690e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 8.83561e+01 1.94787e-04 DD step 167754999 load imb.: force 19.3% Step Time Lambda 167755000 3355100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20125e+03 1.20498e+04 1.33284e+01 8.00871e+01 -8.92015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42752e+04 -1.51289e+04 -1.23261e+05 3.05116e+04 -9.27494e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 7.64597e+01 1.96984e-04 DD step 167759999 load imb.: force 22.0% Step Time Lambda 167760000 3355200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01860e+03 1.18764e+04 1.46969e+01 5.97051e+01 -8.91818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34986e+04 -1.49491e+04 -1.22660e+05 3.07238e+04 -9.19363e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 5.10037e+01 2.08838e-04 DD step 167764999 load imb.: force 21.8% Step Time Lambda 167765000 3355300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96637e+03 1.18750e+04 1.83441e+01 5.81946e+01 -8.91962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44669e+04 -1.51470e+04 -1.23892e+05 3.07906e+04 -9.31016e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 8.57902e+01 1.84937e-04 DD step 167769999 load imb.: force 21.2% Step Time Lambda 167770000 3355400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93314e+03 1.18456e+04 1.47356e+01 6.72666e+01 -8.92629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39892e+04 -1.49877e+04 -1.23379e+05 3.08743e+04 -9.25048e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 4.33926e+01 1.97674e-04 DD step 167774999 load imb.: force 22.2% Step Time Lambda 167775000 3355500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88095e+03 1.17581e+04 1.99528e+01 4.69513e+01 -8.86602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40837e+04 -1.49211e+04 -1.22959e+05 3.10170e+04 -9.19420e+04 Temperature Pressure (bar) Constr. rmsd 3.03784e+02 4.57952e+01 2.01624e-04 DD step 167779999 load imb.: force 20.8% Step Time Lambda 167780000 3355600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13894e+03 1.19255e+04 1.31328e+01 7.98302e+01 -8.93682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45551e+04 -1.51088e+04 -1.23875e+05 3.06479e+04 -9.32268e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 7.35212e+01 1.95079e-04 DD step 167784999 load imb.: force 24.4% Step Time Lambda 167785000 3355700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99187e+03 1.18841e+04 2.43488e+01 4.26976e+01 -8.99561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41768e+04 -1.49141e+04 -1.24104e+05 3.09375e+04 -9.31665e+04 Temperature Pressure (bar) Constr. rmsd 3.03006e+02 -3.17883e+01 1.91695e-04 DD step 167789999 load imb.: force 23.0% Step Time Lambda 167790000 3355800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00609e+03 1.16939e+04 2.63046e+01 7.03784e+01 -8.92185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46561e+04 -1.49548e+04 -1.24033e+05 3.08502e+04 -9.31824e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 2.42188e+01 1.97774e-04 DD step 167794999 load imb.: force 21.5% Step Time Lambda 167795000 3355900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16026e+03 1.19096e+04 1.92751e+01 6.42639e+01 -8.98439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37449e+04 -1.48987e+04 -1.23334e+05 3.03370e+04 -9.29970e+04 Temperature Pressure (bar) Constr. rmsd 2.97124e+02 -5.66506e+01 1.94412e-04 DD step 167799999 load imb.: force 19.2% Step Time Lambda 167800000 3356000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96692e+03 1.17478e+04 2.03476e+01 7.35972e+01 -8.89117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35743e+04 -1.48153e+04 -1.22493e+05 3.03833e+04 -9.21094e+04 Temperature Pressure (bar) Constr. rmsd 2.97577e+02 -3.61656e+01 1.92692e-04 DD step 167804999 load imb.: force 22.1% Step Time Lambda 167805000 3356100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07868e+03 1.19274e+04 2.46935e+01 8.58677e+01 -8.89116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45801e+04 -1.49918e+04 -1.23367e+05 3.08458e+04 -9.25211e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 -1.05351e+01 2.00929e-04 DD step 167809999 load imb.: force 21.3% Step Time Lambda 167810000 3356200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87391e+03 1.19596e+04 1.46447e+01 5.05021e+01 -8.88481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36245e+04 -1.49300e+04 -1.22504e+05 3.06413e+04 -9.18626e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 3.06675e+01 1.94632e-04 Writing checkpoint, step 167810770 at Tue Apr 7 13:36:06 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Tue Apr 7 13:52:38 2015 Host: nid00193 pid: 18176 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 809 810 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 803 809 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.56 nm Y 3.12 nm Z 3.19 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.562 nm atoms separated by up to 5 constraints (-rcon) 1.562 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.77 Y 0.38 Z 0.38 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 167810770: 134 160 156 137 138 151 153 139 129 144 141 136 138 156 152 141 140 157 153 131 138 148 154 129 126 155 169 135 138 160 151 143 Grid: 4 x 5 x 5 cells Initial temperature: 298.557 K Started mdrun on node 0 Tue Apr 7 13:52:38 2015 Step Time Lambda 167810770 3356215.40000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11321e+03 1.16056e+04 1.66010e+01 6.21763e+01 -8.92754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33600e+04 -1.48211e+04 -1.22659e+05 3.03800e+04 -9.22789e+04 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 -9.05644e+01 0.00000e+00 DD step 167810774 load imb.: force 21.3% DD step 167814999 load imb.: force 25.2% Step Time Lambda 167815000 3356300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02752e+03 1.17726e+04 2.43056e+01 5.82950e+01 -8.89619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36681e+04 -1.49278e+04 -1.22675e+05 3.04309e+04 -9.22443e+04 Temperature Pressure (bar) Constr. rmsd 2.98043e+02 -4.72442e+01 1.96908e-04 DD step 167819999 load imb.: force 19.8% Step Time Lambda 167820000 3356400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00999e+03 1.19098e+04 2.09737e+01 4.71182e+01 -8.93594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40673e+04 -1.50437e+04 -1.23482e+05 3.05011e+04 -9.29813e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 -4.72724e+01 1.98655e-04 DD step 167824999 load imb.: force 20.0% Step Time Lambda 167825000 3356500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87387e+03 1.20245e+04 1.71024e+01 4.07817e+01 -8.82699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.49964e+04 -1.22390e+05 3.05200e+04 -9.18700e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 2.67001e+01 2.09942e-04 DD step 167829999 load imb.: force 22.0% Step Time Lambda 167830000 3356600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06942e+03 1.19212e+04 2.86650e+01 4.21250e+01 -8.94901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43044e+04 -1.49927e+04 -1.23726e+05 3.07474e+04 -9.29784e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 -7.87696e+00 2.14503e-04 DD step 167834999 load imb.: force 21.9% Step Time Lambda 167835000 3356700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30843e+03 1.18384e+04 6.77973e+00 5.25957e+01 -8.93666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38915e+04 -1.50679e+04 -1.23120e+05 3.07650e+04 -9.23549e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 -4.79851e+01 1.99395e-04 DD step 167839999 load imb.: force 20.1% Step Time Lambda 167840000 3356800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09788e+03 1.18280e+04 1.36026e+01 7.31043e+01 -8.88574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43596e+04 -1.49411e+04 -1.23146e+05 3.06202e+04 -9.25254e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 9.50900e+01 1.97826e-04 DD step 167844999 load imb.: force 21.9% Step Time Lambda 167845000 3356900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05640e+03 1.19615e+04 1.26473e+01 6.03308e+01 -8.90745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48372e+04 -1.51753e+04 -1.23996e+05 3.06341e+04 -9.33620e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 5.87681e+00 1.93451e-04 DD step 167849999 load imb.: force 20.5% Step Time Lambda 167850000 3357000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06849e+03 1.19600e+04 2.83070e+01 4.84845e+01 -8.93639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40382e+04 -1.50935e+04 -1.23390e+05 3.04432e+04 -9.29473e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 -6.92528e+01 1.87215e-04 DD step 167854999 load imb.: force 26.0% Step Time Lambda 167855000 3357100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07456e+03 1.18495e+04 2.29518e+01 5.08859e+01 -8.95494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34280e+04 -1.48727e+04 -1.22852e+05 3.04433e+04 -9.24089e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 1.25938e+01 2.04105e-04 DD step 167859999 load imb.: force 23.0% Step Time Lambda 167860000 3357200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07105e+03 1.18380e+04 1.88957e+01 6.53573e+01 -8.93509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42072e+04 -1.51316e+04 -1.23696e+05 3.10232e+04 -9.26732e+04 Temperature Pressure (bar) Constr. rmsd 3.03845e+02 -1.67210e+01 2.00371e-04 DD step 167864999 load imb.: force 22.7% Step Time Lambda 167865000 3357300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16013e+03 1.19407e+04 1.48882e+01 8.13671e+01 -8.95150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40109e+04 -1.50888e+04 -1.23418e+05 3.07299e+04 -9.26877e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 7.35370e+01 2.01867e-04 DD step 167869999 load imb.: force 21.9% Step Time Lambda 167870000 3357400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90709e+03 1.20826e+04 1.23260e+01 7.86919e+01 -8.91112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42307e+04 -1.51058e+04 -1.23367e+05 3.03262e+04 -9.30407e+04 Temperature Pressure (bar) Constr. rmsd 2.97018e+02 1.56354e+01 1.91347e-04 DD step 167874999 load imb.: force 25.9% Step Time Lambda 167875000 3357500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05197e+03 1.18050e+04 2.94421e+01 5.53664e+01 -8.89539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39109e+04 -1.49487e+04 -1.22872e+05 3.08915e+04 -9.19801e+04 Temperature Pressure (bar) Constr. rmsd 3.02555e+02 -3.17705e+01 2.02002e-04 DD step 167879999 load imb.: force 19.8% Step Time Lambda 167880000 3357600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92874e+03 1.19302e+04 2.00442e+01 6.28243e+01 -8.92413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39000e+04 -1.50384e+04 -1.23238e+05 3.02792e+04 -9.29587e+04 Temperature Pressure (bar) Constr. rmsd 2.96558e+02 5.95033e+01 1.92546e-04 DD step 167884999 load imb.: force 20.5% Step Time Lambda 167885000 3357700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05697e+03 1.20411e+04 2.74399e+01 6.08746e+01 -8.90551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.50273e+04 -1.22692e+05 3.07941e+04 -9.18976e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -3.74242e+01 2.19776e-04 DD step 167889999 load imb.: force 19.4% Step Time Lambda 167890000 3357800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85550e+03 1.18597e+04 1.41104e+01 6.42617e+01 -8.82427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39331e+04 -1.49271e+04 -1.22309e+05 3.06260e+04 -9.16833e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 3.92942e+01 2.13761e-04 DD step 167894999 load imb.: force 22.6% Step Time Lambda 167895000 3357900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94436e+03 1.20406e+04 1.38229e+01 6.67011e+01 -8.88590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40350e+04 -1.51288e+04 -1.22957e+05 3.02760e+04 -9.26812e+04 Temperature Pressure (bar) Constr. rmsd 2.96527e+02 -2.78669e+01 2.05753e-04 DD step 167899999 load imb.: force 21.4% Step Time Lambda 167900000 3358000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21315e+03 1.20217e+04 1.74444e+01 7.73207e+01 -8.97271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40718e+04 -1.52072e+04 -1.23677e+05 3.05761e+04 -9.31004e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 8.51182e+01 1.91162e-04 DD step 167904999 load imb.: force 19.5% Step Time Lambda 167905000 3358100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79811e+03 1.16549e+04 1.16948e+01 8.11900e+01 -8.88060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36854e+04 -1.48975e+04 -1.22843e+05 3.03607e+04 -9.24823e+04 Temperature Pressure (bar) Constr. rmsd 2.97356e+02 -3.15318e+01 1.92504e-04 DD step 167909999 load imb.: force 18.8% Step Time Lambda 167910000 3358200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97339e+03 1.20011e+04 2.01340e+01 5.12077e+01 -8.86913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40211e+04 -1.50093e+04 -1.22676e+05 3.08045e+04 -9.18713e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 3.61549e+01 2.02861e-04 DD step 167914999 load imb.: force 23.2% Step Time Lambda 167915000 3358300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02736e+03 1.18842e+04 1.95906e+01 5.35709e+01 -8.93065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44940e+04 -1.50280e+04 -1.23844e+05 3.05548e+04 -9.32890e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 6.50616e+01 1.91141e-04 DD step 167919999 load imb.: force 22.1% Step Time Lambda 167920000 3358400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87632e+03 1.17598e+04 1.93988e+01 6.37894e+01 -8.89229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37613e+04 -1.49462e+04 -1.22911e+05 3.05221e+04 -9.23889e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 1.12866e+02 1.93248e-04 DD step 167924999 load imb.: force 26.1% Step Time Lambda 167925000 3358500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23359e+03 1.18416e+04 3.15817e+01 5.78177e+01 -8.89648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37784e+04 -1.50251e+04 -1.22604e+05 3.07930e+04 -9.18106e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 8.11401e+01 1.94800e-04 DD step 167929999 load imb.: force 23.5% Step Time Lambda 167930000 3358600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90418e+03 1.19263e+04 1.11028e+01 6.86149e+01 -8.91775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40597e+04 -1.50463e+04 -1.23373e+05 3.05379e+04 -9.28352e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 -1.48675e+01 1.95980e-04 DD step 167934999 load imb.: force 22.8% Step Time Lambda 167935000 3358700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87050e+03 1.21907e+04 3.72975e+01 4.77442e+01 -8.84304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39932e+04 -1.48469e+04 -1.22124e+05 3.10720e+04 -9.10522e+04 Temperature Pressure (bar) Constr. rmsd 3.04322e+02 7.80687e+01 1.89167e-04 DD step 167939999 load imb.: force 22.4% Step Time Lambda 167940000 3358800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00005e+03 1.20948e+04 2.88318e+01 4.34809e+01 -8.96964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43920e+04 -1.51103e+04 -1.24032e+05 3.11091e+04 -9.29224e+04 Temperature Pressure (bar) Constr. rmsd 3.04686e+02 3.97462e+01 1.95489e-04 DD step 167944999 load imb.: force 20.3% Step Time Lambda 167945000 3358900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16431e+03 1.20890e+04 1.38000e+01 5.19871e+01 -8.88029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46295e+04 -1.51767e+04 -1.23290e+05 3.05005e+04 -9.27895e+04 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 -7.70528e+01 1.90131e-04 DD step 167949999 load imb.: force 20.6% Step Time Lambda 167950000 3359000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16228e+03 1.20573e+04 1.76881e+01 5.39263e+01 -8.94360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38499e+04 -1.51319e+04 -1.23127e+05 3.06595e+04 -9.24672e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 7.21777e+01 1.96656e-04 DD step 167954999 load imb.: force 22.4% Step Time Lambda 167955000 3359100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99368e+03 1.19423e+04 2.03777e+01 6.78420e+01 -8.93666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42652e+04 -1.50997e+04 -1.23707e+05 3.07947e+04 -9.29126e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 5.45420e+01 2.03690e-04 DD step 167959999 load imb.: force 21.1% Step Time Lambda 167960000 3359200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09479e+03 1.20910e+04 1.82092e+01 7.16041e+01 -8.94160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44335e+04 -1.50738e+04 -1.23648e+05 3.06984e+04 -9.29493e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 -4.65579e+01 2.05844e-04 DD step 167964999 load imb.: force 20.4% Step Time Lambda 167965000 3359300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03652e+03 1.18424e+04 1.97026e+01 4.57317e+01 -8.89434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38115e+04 -1.48908e+04 -1.22701e+05 3.04256e+04 -9.22758e+04 Temperature Pressure (bar) Constr. rmsd 2.97991e+02 1.54585e+01 1.90596e-04 DD step 167969999 load imb.: force 20.6% Step Time Lambda 167970000 3359400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24652e+03 1.19667e+04 1.62922e+01 5.37639e+01 -8.91647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40069e+04 -1.52715e+04 -1.23160e+05 3.11317e+04 -9.20281e+04 Temperature Pressure (bar) Constr. rmsd 3.04907e+02 9.90154e+00 2.05552e-04 DD step 167974999 load imb.: force 20.8% Step Time Lambda 167975000 3359500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05987e+03 1.18948e+04 1.88444e+01 6.59698e+01 -8.90499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.49248e+04 -1.23220e+05 3.08065e+04 -9.24131e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 7.54653e+01 2.09595e-04 DD step 167979999 load imb.: force 27.7% Step Time Lambda 167980000 3359600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00761e+03 1.19033e+04 1.84856e+01 6.36207e+01 -8.91156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42427e+04 -1.50803e+04 -1.23446e+05 3.04918e+04 -9.29537e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 5.74389e+00 1.92457e-04 DD step 167984999 load imb.: force 23.2% Step Time Lambda 167985000 3359700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85667e+03 1.16162e+04 1.50830e+01 4.33507e+01 -8.91179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32119e+04 -1.48138e+04 -1.22612e+05 3.06837e+04 -9.19286e+04 Temperature Pressure (bar) Constr. rmsd 3.00520e+02 -9.14533e+01 1.85809e-04 DD step 167989999 load imb.: force 22.7% Step Time Lambda 167990000 3359800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09079e+03 1.17818e+04 1.68923e+01 5.30050e+01 -8.91770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39399e+04 -1.47515e+04 -1.22926e+05 3.05659e+04 -9.23601e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 2.08637e+01 2.06280e-04 DD step 167994999 load imb.: force 21.1% Step Time Lambda 167995000 3359900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02022e+03 1.19052e+04 2.15646e+01 7.04912e+01 -8.89724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42903e+04 -1.49672e+04 -1.23212e+05 3.09964e+04 -9.22160e+04 Temperature Pressure (bar) Constr. rmsd 3.03583e+02 6.32753e+01 1.96282e-04 DD step 167999999 load imb.: force 21.3% Step Time Lambda 168000000 3360000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97627e+03 1.20355e+04 1.43612e+01 5.48629e+01 -8.96196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36904e+04 -1.50624e+04 -1.23291e+05 3.04376e+04 -9.28537e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 -5.45988e+01 1.88784e-04 DD step 168004999 load imb.: force 22.0% Step Time Lambda 168005000 3360100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97434e+03 1.19000e+04 1.86508e+01 6.91890e+01 -8.92661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37397e+04 -1.48447e+04 -1.22888e+05 3.10600e+04 -9.18283e+04 Temperature Pressure (bar) Constr. rmsd 3.04205e+02 -2.35833e+01 1.95179e-04 DD step 168009999 load imb.: force 23.9% Step Time Lambda 168010000 3360200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96720e+03 1.18862e+04 2.32440e+01 5.98450e+01 -8.95056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45404e+04 -1.51420e+04 -1.24251e+05 3.05472e+04 -9.37043e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -1.53119e+01 2.04302e-04 DD step 168014999 load imb.: force 21.9% Step Time Lambda 168015000 3360300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06659e+03 1.17511e+04 1.29314e+01 6.78836e+01 -8.97278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43718e+04 -1.49307e+04 -1.24132e+05 3.07579e+04 -9.33739e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 -3.44409e+00 1.97426e-04 DD step 168019999 load imb.: force 19.7% Step Time Lambda 168020000 3360400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04494e+03 1.18482e+04 1.09327e+01 4.48020e+01 -8.88690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41739e+04 -1.50494e+04 -1.23143e+05 3.03969e+04 -9.27465e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 -1.09602e+01 1.92818e-04 DD step 168024999 load imb.: force 21.3% Step Time Lambda 168025000 3360500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86116e+03 1.18577e+04 1.80935e+01 5.33300e+01 -8.91311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41622e+04 -1.49387e+04 -1.23442e+05 3.08370e+04 -9.26048e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 8.56161e+01 2.07759e-04 DD step 168029999 load imb.: force 21.5% Step Time Lambda 168030000 3360600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09111e+03 1.17877e+04 3.61787e+01 6.30167e+01 -8.92441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40873e+04 -1.50226e+04 -1.23376e+05 3.04298e+04 -9.29462e+04 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 4.68510e+01 1.95085e-04 DD step 168034999 load imb.: force 22.0% Step Time Lambda 168035000 3360700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02395e+03 1.19550e+04 1.94454e+01 5.62857e+01 -8.98390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31727e+04 -1.51065e+04 -1.23064e+05 3.06665e+04 -9.23970e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 3.50008e+01 1.96864e-04 DD step 168039999 load imb.: force 22.5% Step Time Lambda 168040000 3360800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18367e+03 1.17319e+04 1.55959e+01 6.08066e+01 -8.94187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37267e+04 -1.49382e+04 -1.23092e+05 3.10165e+04 -9.20751e+04 Temperature Pressure (bar) Constr. rmsd 3.03779e+02 6.43400e+01 2.05867e-04 DD step 168044999 load imb.: force 19.2% Step Time Lambda 168045000 3360900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07310e+03 1.18819e+04 2.29650e+01 5.24294e+01 -8.94616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45955e+04 -1.51473e+04 -1.24174e+05 3.06665e+04 -9.35075e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 -5.10457e+00 1.90405e-04 DD step 168049999 load imb.: force 21.5% Step Time Lambda 168050000 3361000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96361e+03 1.19396e+04 1.92133e+01 6.11049e+01 -8.93064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41394e+04 -1.49969e+04 -1.23459e+05 3.06678e+04 -9.27913e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 1.22868e+02 1.96609e-04 DD step 168054999 load imb.: force 20.9% Step Time Lambda 168055000 3361100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04525e+03 1.17190e+04 4.66604e+01 5.54153e+01 -8.95959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35993e+04 -1.48808e+04 -1.23210e+05 3.07483e+04 -9.24614e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 4.83457e+01 1.96458e-04 DD step 168059999 load imb.: force 19.9% Step Time Lambda 168060000 3361200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99994e+03 1.17700e+04 2.22733e+01 6.21838e+01 -8.92357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42479e+04 -1.50645e+04 -1.23694e+05 3.01843e+04 -9.35094e+04 Temperature Pressure (bar) Constr. rmsd 2.95628e+02 -6.24450e+01 1.82284e-04 DD step 168064999 load imb.: force 20.3% Step Time Lambda 168065000 3361300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00073e+03 1.19897e+04 1.73982e+01 4.77269e+01 -8.91916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36583e+04 -1.50064e+04 -1.22801e+05 3.06789e+04 -9.21218e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 3.89861e+00 1.83648e-04 DD step 168069999 load imb.: force 25.3% Step Time Lambda 168070000 3361400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02614e+03 1.16906e+04 2.15799e+01 6.19379e+01 -8.93703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37207e+04 -1.49097e+04 -1.23200e+05 3.08134e+04 -9.23870e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 1.21921e+01 1.97739e-04 DD step 168074999 load imb.: force 25.1% Step Time Lambda 168075000 3361500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05127e+03 1.19628e+04 2.07994e+01 7.19031e+01 -8.90812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39094e+04 -1.49707e+04 -1.22854e+05 3.03328e+04 -9.25217e+04 Temperature Pressure (bar) Constr. rmsd 2.97083e+02 3.14806e+01 1.83877e-04 DD step 168079999 load imb.: force 19.0% Step Time Lambda 168080000 3361600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21205e+03 1.21093e+04 1.86367e+01 5.65619e+01 -8.90181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41552e+04 -1.51169e+04 -1.22894e+05 3.04894e+04 -9.24042e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 -3.85105e+01 2.05524e-04 DD step 168084999 load imb.: force 22.7% Step Time Lambda 168085000 3361700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92933e+03 1.22443e+04 6.48932e+00 5.02246e+01 -8.91420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39374e+04 -1.50693e+04 -1.22918e+05 3.05360e+04 -9.23823e+04 Temperature Pressure (bar) Constr. rmsd 2.99073e+02 8.02816e+00 2.00625e-04 DD step 168089999 load imb.: force 21.7% Step Time Lambda 168090000 3361800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96599e+03 1.18958e+04 1.63339e+01 7.56498e+01 -8.91419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39148e+04 -1.49943e+04 -1.23097e+05 3.03703e+04 -9.27269e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 3.47962e+01 1.98135e-04 DD step 168094999 load imb.: force 22.3% Step Time Lambda 168095000 3361900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91598e+03 1.17521e+04 1.69085e+01 6.51111e+01 -8.91551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40034e+04 -1.50043e+04 -1.23413e+05 3.05942e+04 -9.28185e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 4.22698e+01 1.96245e-04 DD step 168099999 load imb.: force 22.7% Step Time Lambda 168100000 3362000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96238e+03 1.17656e+04 1.73882e+01 7.20647e+01 -8.88854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34427e+04 -1.49010e+04 -1.22412e+05 3.06349e+04 -9.17768e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 -5.56161e+01 2.09446e-04 DD step 168104999 load imb.: force 22.2% Step Time Lambda 168105000 3362100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09635e+03 1.18398e+04 1.67233e+01 7.39160e+01 -8.90793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36737e+04 -1.50213e+04 -1.22747e+05 3.12647e+04 -9.14828e+04 Temperature Pressure (bar) Constr. rmsd 3.06209e+02 5.95309e+00 2.00874e-04 DD step 168109999 load imb.: force 21.1% Step Time Lambda 168110000 3362200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03103e+03 1.17534e+04 2.26078e+01 5.48104e+01 -8.91053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43406e+04 -1.50092e+04 -1.23593e+05 3.06388e+04 -9.29544e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 3.15733e+01 1.99111e-04 DD step 168114999 load imb.: force 22.0% Step Time Lambda 168115000 3362300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97532e+03 1.19106e+04 1.76015e+01 6.77605e+01 -8.91985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41312e+04 -1.50278e+04 -1.23386e+05 3.08780e+04 -9.25082e+04 Temperature Pressure (bar) Constr. rmsd 3.02423e+02 -5.87482e-01 2.02360e-04 DD step 168119999 load imb.: force 20.3% Step Time Lambda 168120000 3362400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15333e+03 1.18890e+04 1.22055e+01 5.84780e+01 -8.98521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37398e+04 -1.51040e+04 -1.23583e+05 3.07872e+04 -9.27957e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 -7.09279e+01 2.01645e-04 DD step 168124999 load imb.: force 21.0% Step Time Lambda 168125000 3362500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08060e+03 1.17743e+04 2.06973e+01 7.04600e+01 -8.95441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36652e+04 -1.49357e+04 -1.23199e+05 3.07830e+04 -9.24159e+04 Temperature Pressure (bar) Constr. rmsd 3.01492e+02 -3.74439e+01 2.07552e-04 DD step 168129999 load imb.: force 23.0% Step Time Lambda 168130000 3362600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08570e+03 1.17282e+04 2.38524e+01 5.49648e+01 -8.92315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33363e+04 -1.49912e+04 -1.22666e+05 3.11804e+04 -9.14858e+04 Temperature Pressure (bar) Constr. rmsd 3.05384e+02 -3.08901e+01 1.83574e-04 DD step 168134999 load imb.: force 20.8% Step Time Lambda 168135000 3362700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06365e+03 1.17989e+04 2.06370e+01 8.11672e+01 -8.89584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41951e+04 -1.49618e+04 -1.23151e+05 3.05570e+04 -9.25939e+04 Temperature Pressure (bar) Constr. rmsd 2.99278e+02 -1.16891e+02 1.87406e-04 DD step 168139999 load imb.: force 20.4% Step Time Lambda 168140000 3362800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94328e+03 1.18111e+04 2.08658e+01 6.08245e+01 -8.93235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32817e+04 -1.50232e+04 -1.22792e+05 3.12271e+04 -9.15652e+04 Temperature Pressure (bar) Constr. rmsd 3.05841e+02 5.59074e+01 2.14142e-04 DD step 168144999 load imb.: force 22.2% Step Time Lambda 168145000 3362900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15766e+03 1.18085e+04 1.74603e+01 4.52211e+01 -8.89105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37866e+04 -1.49861e+04 -1.22654e+05 3.05356e+04 -9.21188e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 -1.01083e+01 1.96814e-04 DD step 168149999 load imb.: force 22.3% Step Time Lambda 168150000 3363000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98714e+03 1.19050e+04 1.25070e+01 6.45602e+01 -8.96086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33694e+04 -1.48788e+04 -1.22888e+05 3.07218e+04 -9.21658e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 1.46142e+01 1.97316e-04 DD step 168154999 load imb.: force 21.1% Step Time Lambda 168155000 3363100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91423e+03 1.20972e+04 1.67228e+01 5.10550e+01 -8.93823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42301e+04 -1.50582e+04 -1.23592e+05 3.07852e+04 -9.28063e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 -6.26554e+01 1.95628e-04 DD step 168159999 load imb.: force 22.9% Step Time Lambda 168160000 3363200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09121e+03 1.19248e+04 1.27249e+01 5.84659e+01 -8.88243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45804e+04 -1.51343e+04 -1.23452e+05 3.09100e+04 -9.25418e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 -4.56196e+00 2.00506e-04 DD step 168164999 load imb.: force 20.4% Step Time Lambda 168165000 3363300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91304e+03 1.16559e+04 9.11409e+00 7.89189e+01 -8.91676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37823e+04 -1.49301e+04 -1.23223e+05 3.05638e+04 -9.26592e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 -2.73823e+00 2.03992e-04 DD step 168169999 load imb.: force 23.0% Step Time Lambda 168170000 3363400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04180e+03 1.18808e+04 1.62304e+01 4.03078e+01 -8.90238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39795e+04 -1.50430e+04 -1.23067e+05 3.10800e+04 -9.19871e+04 Temperature Pressure (bar) Constr. rmsd 3.04401e+02 1.48521e+01 1.99642e-04 DD step 168174999 load imb.: force 23.3% Step Time Lambda 168175000 3363500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04439e+03 1.19579e+04 2.42765e+01 6.19382e+01 -8.95759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41393e+04 -1.49026e+04 -1.23529e+05 3.09775e+04 -9.25518e+04 Temperature Pressure (bar) Constr. rmsd 3.03397e+02 -9.54975e+00 2.18013e-04 DD step 168179999 load imb.: force 26.5% Step Time Lambda 168180000 3363600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88982e+03 1.17215e+04 1.76869e+01 6.83956e+01 -8.88934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38560e+04 -1.49046e+04 -1.22957e+05 3.03435e+04 -9.26131e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 6.62457e+01 2.08503e-04 DD step 168184999 load imb.: force 27.5% Step Time Lambda 168185000 3363700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00620e+03 1.17401e+04 2.36808e+01 4.32250e+01 -8.93666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39079e+04 -1.49502e+04 -1.23412e+05 3.10537e+04 -9.23579e+04 Temperature Pressure (bar) Constr. rmsd 3.04143e+02 7.38414e+01 1.96601e-04 DD step 168189999 load imb.: force 23.1% Step Time Lambda 168190000 3363800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96572e+03 1.19818e+04 2.03818e+01 5.54090e+01 -8.93926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38483e+04 -1.51003e+04 -1.23318e+05 2.99072e+04 -9.34107e+04 Temperature Pressure (bar) Constr. rmsd 2.92915e+02 3.86259e+01 1.91803e-04 DD step 168194999 load imb.: force 22.0% Step Time Lambda 168195000 3363900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03644e+03 1.18653e+04 1.78975e+01 6.57307e+01 -8.97424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39166e+04 -1.49670e+04 -1.23641e+05 3.06921e+04 -9.29486e+04 Temperature Pressure (bar) Constr. rmsd 3.00601e+02 -3.66592e+00 2.14345e-04 DD step 168199999 load imb.: force 21.1% Step Time Lambda 168200000 3364000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90575e+03 1.18315e+04 2.62298e+01 7.24662e+01 -8.95090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36497e+04 -1.48444e+04 -1.23167e+05 3.09419e+04 -9.22252e+04 Temperature Pressure (bar) Constr. rmsd 3.03048e+02 -1.08699e+02 1.96445e-04 DD step 168204999 load imb.: force 20.6% Step Time Lambda 168205000 3364100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06316e+03 1.19804e+04 6.68204e+00 5.71192e+01 -8.94328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37452e+04 -1.51073e+04 -1.23178e+05 3.04514e+04 -9.27264e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 -5.20859e+01 1.95276e-04 DD step 168209999 load imb.: force 21.5% Step Time Lambda 168210000 3364200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00891e+03 1.19364e+04 1.61629e+01 7.45030e+01 -8.86299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44996e+04 -1.51270e+04 -1.23220e+05 3.11990e+04 -9.20215e+04 Temperature Pressure (bar) Constr. rmsd 3.05566e+02 6.56639e+01 2.09336e-04 DD step 168214999 load imb.: force 24.4% Step Time Lambda 168215000 3364300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15278e+03 1.18868e+04 1.81498e+01 6.85301e+01 -8.91907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41008e+04 -1.51507e+04 -1.23316e+05 3.08812e+04 -9.24348e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -8.69094e+01 1.96622e-04 DD step 168219999 load imb.: force 23.5% Step Time Lambda 168220000 3364400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00611e+03 1.20804e+04 1.71661e+01 5.33314e+01 -8.91154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34603e+04 -1.48688e+04 -1.22287e+05 3.04226e+04 -9.18648e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 1.27796e+01 1.89613e-04 DD step 168224999 load imb.: force 22.2% Step Time Lambda 168225000 3364500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97233e+03 1.20834e+04 1.64200e+01 8.31263e+01 -8.94549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40688e+04 -1.50463e+04 -1.23415e+05 3.07576e+04 -9.26571e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 2.64210e+01 2.00180e-04 DD step 168229999 load imb.: force 25.1% Step Time Lambda 168230000 3364600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03379e+03 1.18441e+04 1.04486e+01 6.37335e+01 -8.96419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36944e+04 -1.51316e+04 -1.23516e+05 3.03207e+04 -9.31951e+04 Temperature Pressure (bar) Constr. rmsd 2.96964e+02 -9.91887e+01 1.97163e-04 DD step 168234999 load imb.: force 20.9% Step Time Lambda 168235000 3364700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09061e+03 1.20365e+04 1.15577e+01 5.22464e+01 -8.94465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41434e+04 -1.49508e+04 -1.23350e+05 3.02361e+04 -9.31136e+04 Temperature Pressure (bar) Constr. rmsd 2.96136e+02 3.90148e+01 1.91950e-04 DD step 168239999 load imb.: force 22.2% Step Time Lambda 168240000 3364800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38724e+03 1.19361e+04 1.58102e+01 5.54790e+01 -8.96042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39798e+04 -1.50530e+04 -1.23242e+05 3.04604e+04 -9.27821e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 1.39816e+01 1.92030e-04 DD step 168244999 load imb.: force 23.9% Step Time Lambda 168245000 3364900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99236e+03 1.18800e+04 1.41803e+01 7.69670e+01 -8.93388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44232e+04 -1.50238e+04 -1.23822e+05 3.01672e+04 -9.36550e+04 Temperature Pressure (bar) Constr. rmsd 2.95460e+02 4.46324e+01 1.96505e-04 DD step 168249999 load imb.: force 22.0% Step Time Lambda 168250000 3365000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99557e+03 1.21111e+04 9.28670e+00 6.33734e+01 -8.90957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42693e+04 -1.51080e+04 -1.23294e+05 3.02747e+04 -9.30190e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 -9.22028e+01 1.84696e-04 DD step 168254999 load imb.: force 20.7% Step Time Lambda 168255000 3365100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06206e+03 1.20480e+04 4.47729e+01 5.74344e+01 -8.96074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34052e+04 -1.50059e+04 -1.22806e+05 3.08071e+04 -9.19991e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 2.07977e+01 1.97498e-04 DD step 168259999 load imb.: force 23.2% Step Time Lambda 168260000 3365200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85550e+03 1.17501e+04 1.02744e+01 5.09745e+01 -8.89569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34438e+04 -1.49611e+04 -1.22695e+05 3.10458e+04 -9.16492e+04 Temperature Pressure (bar) Constr. rmsd 3.04066e+02 -5.39823e+01 1.96426e-04 DD step 168264999 load imb.: force 21.9% Step Time Lambda 168265000 3365300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06550e+03 1.20111e+04 1.21689e+01 6.32609e+01 -8.97243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38203e+04 -1.51597e+04 -1.23552e+05 3.06804e+04 -9.28719e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 -4.09361e+01 2.08404e-04 Writing checkpoint, step 168267675 at Tue Apr 7 14:07:38 2015 DD step 168269999 load imb.: force 21.8% Step Time Lambda 168270000 3365400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09850e+03 1.18841e+04 1.83434e+01 5.89385e+01 -8.94118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42477e+04 -1.50864e+04 -1.23686e+05 3.03199e+04 -9.33661e+04 Temperature Pressure (bar) Constr. rmsd 2.96956e+02 -6.70558e+00 1.88238e-04 DD step 168274999 load imb.: force 23.3% Step Time Lambda 168275000 3365500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03688e+03 1.19676e+04 7.45403e+00 6.31335e+01 -8.91883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44328e+04 -1.50187e+04 -1.23565e+05 3.05053e+04 -9.30593e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 -4.90193e+01 1.94720e-04 DD step 168279999 load imb.: force 21.3% Step Time Lambda 168280000 3365600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10673e+03 1.18822e+04 1.04277e+01 6.71425e+01 -8.92725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41768e+04 -1.50309e+04 -1.23414e+05 3.05117e+04 -9.29020e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 1.12821e+02 1.93338e-04 DD step 168284999 load imb.: force 22.3% Step Time Lambda 168285000 3365700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14779e+03 1.16962e+04 1.46131e+01 5.32865e+01 -8.94863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34094e+04 -1.49473e+04 -1.22931e+05 3.05407e+04 -9.23904e+04 Temperature Pressure (bar) Constr. rmsd 2.99119e+02 1.22948e+02 1.85558e-04 DD step 168289999 load imb.: force 24.7% Step Time Lambda 168290000 3365800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18080e+03 1.18205e+04 1.85417e+01 5.54065e+01 -8.95578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34194e+04 -1.49986e+04 -1.22900e+05 3.01217e+04 -9.27788e+04 Temperature Pressure (bar) Constr. rmsd 2.95015e+02 6.63703e+01 1.95940e-04 DD step 168294999 load imb.: force 25.1% Step Time Lambda 168295000 3365900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07184e+03 1.20354e+04 4.81154e+00 6.05651e+01 -8.93085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35784e+04 -1.50200e+04 -1.22734e+05 3.06342e+04 -9.21000e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 -3.59865e+01 1.93233e-04 DD step 168299999 load imb.: force 20.7% Step Time Lambda 168300000 3366000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03228e+03 1.20733e+04 5.69525e+00 3.62038e+01 -8.94360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46159e+04 -1.52745e+04 -1.24179e+05 3.09048e+04 -9.32742e+04 Temperature Pressure (bar) Constr. rmsd 3.02685e+02 2.35683e+01 2.07180e-04 DD step 168304999 load imb.: force 19.2% Step Time Lambda 168305000 3366100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10584e+03 1.20764e+04 2.87727e+01 7.30426e+01 -8.96470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45442e+04 -1.52386e+04 -1.24146e+05 3.03360e+04 -9.38097e+04 Temperature Pressure (bar) Constr. rmsd 2.97114e+02 -2.39204e+01 2.17805e-04 DD step 168309999 load imb.: force 23.0% Step Time Lambda 168310000 3366200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17639e+03 1.19689e+04 6.38979e+00 6.63785e+01 -8.92081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38638e+04 -1.50371e+04 -1.22891e+05 3.04288e+04 -9.24621e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 2.83562e+01 1.89024e-04 DD step 168314999 load imb.: force 22.4% Step Time Lambda 168315000 3366300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09219e+03 1.18912e+04 4.55561e+00 4.97642e+01 -8.94596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38040e+04 -1.51241e+04 -1.23350e+05 3.09285e+04 -9.24214e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 5.73732e+01 1.95751e-04 DD step 168319999 load imb.: force 22.1% Step Time Lambda 168320000 3366400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85817e+03 1.17613e+04 1.32737e+01 7.08181e+01 -8.95476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36967e+04 -1.48479e+04 -1.23389e+05 3.09134e+04 -9.24752e+04 Temperature Pressure (bar) Constr. rmsd 3.02769e+02 3.34995e+01 1.89147e-04 DD step 168324999 load imb.: force 24.0% Step Time Lambda 168325000 3366500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76997e+03 1.18181e+04 2.03358e+01 5.27560e+01 -8.89269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.49091e+04 -1.23372e+05 3.09474e+04 -9.24248e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 -5.30819e+01 2.01034e-04 DD step 168329999 load imb.: force 22.3% Step Time Lambda 168330000 3366600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94723e+03 1.21192e+04 1.54797e+01 8.67304e+01 -8.89994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46257e+04 -1.51394e+04 -1.23596e+05 3.05019e+04 -9.30940e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 -4.59368e+01 1.88853e-04 DD step 168334999 load imb.: force 22.6% Step Time Lambda 168335000 3366700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08187e+03 1.19503e+04 1.36435e+01 6.26196e+01 -8.92164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38543e+04 -1.50249e+04 -1.22987e+05 3.05780e+04 -9.24092e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 3.25817e+01 1.98235e-04 DD step 168339999 load imb.: force 22.3% Step Time Lambda 168340000 3366800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13702e+03 1.19055e+04 3.55700e+01 5.83333e+01 -8.91989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39984e+04 -1.50624e+04 -1.23123e+05 3.05340e+04 -9.25894e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 3.61988e+01 1.97401e-04 DD step 168344999 load imb.: force 22.8% Step Time Lambda 168345000 3366900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02849e+03 1.17732e+04 9.53072e+00 4.37710e+01 -8.89619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40630e+04 -1.50589e+04 -1.23229e+05 3.03643e+04 -9.28645e+04 Temperature Pressure (bar) Constr. rmsd 2.97391e+02 -4.41506e+00 1.94853e-04 DD step 168349999 load imb.: force 20.5% Step Time Lambda 168350000 3367000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08207e+03 1.18989e+04 6.88315e+00 5.55512e+01 -8.89314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38878e+04 -1.50175e+04 -1.22793e+05 3.06614e+04 -9.21319e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 -3.66518e+01 1.87649e-04 DD step 168354999 load imb.: force 21.6% Step Time Lambda 168355000 3367100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11928e+03 1.18066e+04 2.04269e+01 7.42932e+01 -8.91155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38804e+04 -1.50724e+04 -1.23048e+05 3.11071e+04 -9.19406e+04 Temperature Pressure (bar) Constr. rmsd 3.04666e+02 5.36164e+00 2.04622e-04 DD step 168359999 load imb.: force 24.8% Step Time Lambda 168360000 3367200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84441e+03 1.17218e+04 1.59610e+01 8.23676e+01 -8.91100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33988e+04 -1.48375e+04 -1.22682e+05 3.06281e+04 -9.20536e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 -4.29608e+01 1.98040e-04 DD step 168364999 load imb.: force 23.2% Step Time Lambda 168365000 3367300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95133e+03 1.19574e+04 7.98377e+00 6.08622e+01 -8.91459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43213e+04 -1.50889e+04 -1.23579e+05 3.08114e+04 -9.27671e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 8.06166e+01 1.92536e-04 DD step 168369999 load imb.: force 21.6% Step Time Lambda 168370000 3367400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08451e+03 1.20313e+04 3.69515e+01 6.94447e+01 -8.92754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.50699e+04 -1.23213e+05 3.03123e+04 -9.29009e+04 Temperature Pressure (bar) Constr. rmsd 2.96882e+02 1.05566e+01 1.91167e-04 DD step 168374999 load imb.: force 25.6% Step Time Lambda 168375000 3367500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04478e+03 1.18075e+04 1.69848e+01 4.94336e+01 -8.94651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31055e+04 -1.49384e+04 -1.22590e+05 3.08359e+04 -9.17545e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 -4.52387e+01 1.95045e-04 DD step 168379999 load imb.: force 20.4% Step Time Lambda 168380000 3367600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11801e+03 1.17043e+04 2.01197e+01 5.78976e+01 -8.94185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35605e+04 -1.50102e+04 -1.23089e+05 3.04266e+04 -9.26622e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 -3.95468e+00 1.94939e-04 DD step 168384999 load imb.: force 20.4% Step Time Lambda 168385000 3367700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03117e+03 1.19401e+04 1.55261e+01 5.19533e+01 -8.89861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41353e+04 -1.48835e+04 -1.22966e+05 3.08082e+04 -9.21580e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 -9.93765e+01 1.97407e-04 DD step 168389999 load imb.: force 21.1% Step Time Lambda 168390000 3367800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16430e+03 1.20918e+04 1.22171e+01 5.93519e+01 -8.92961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41408e+04 -1.50607e+04 -1.23170e+05 3.01151e+04 -9.30549e+04 Temperature Pressure (bar) Constr. rmsd 2.94950e+02 2.79273e+01 2.07665e-04 DD step 168394999 load imb.: force 19.5% Step Time Lambda 168395000 3367900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19002e+03 1.16832e+04 2.03981e+01 7.66817e+01 -8.88172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36346e+04 -1.50278e+04 -1.22509e+05 3.04469e+04 -9.20623e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 4.41225e+01 2.01110e-04 DD step 168399999 load imb.: force 20.5% Step Time Lambda 168400000 3368000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15837e+03 1.19365e+04 1.59897e+01 6.27786e+01 -8.98375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38711e+04 -1.49613e+04 -1.23496e+05 3.09003e+04 -9.25961e+04 Temperature Pressure (bar) Constr. rmsd 3.02641e+02 3.39760e+01 1.99587e-04 DD step 168404999 load imb.: force 22.4% Step Time Lambda 168405000 3368100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19726e+03 1.19028e+04 9.32115e+00 5.82355e+01 -8.91040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38930e+04 -1.50830e+04 -1.22912e+05 3.01531e+04 -9.27594e+04 Temperature Pressure (bar) Constr. rmsd 2.95322e+02 4.05773e+01 1.87350e-04 DD step 168409999 load imb.: force 22.6% Step Time Lambda 168410000 3368200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03780e+03 1.18441e+04 1.48640e+01 5.63571e+01 -8.86416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37463e+04 -1.50317e+04 -1.22466e+05 3.08406e+04 -9.16258e+04 Temperature Pressure (bar) Constr. rmsd 3.02056e+02 2.78974e+01 1.98928e-04 DD step 168414999 load imb.: force 23.9% Step Time Lambda 168415000 3368300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17954e+03 1.19022e+04 1.63471e+01 5.67150e+01 -8.97551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45033e+04 -1.50662e+04 -1.24170e+05 3.01888e+04 -9.39811e+04 Temperature Pressure (bar) Constr. rmsd 2.95672e+02 3.56252e+01 1.98213e-04 DD step 168419999 load imb.: force 21.3% Step Time Lambda 168420000 3368400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27419e+03 1.17487e+04 1.88638e+01 5.89626e+01 -8.96299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39257e+04 -1.49647e+04 -1.23420e+05 3.03674e+04 -9.30521e+04 Temperature Pressure (bar) Constr. rmsd 2.97422e+02 5.71948e+01 1.96711e-04 DD step 168424999 load imb.: force 20.5% Step Time Lambda 168425000 3368500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02449e+03 1.18238e+04 9.83275e+00 4.28426e+01 -8.96509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40259e+04 -1.50046e+04 -1.23780e+05 3.08713e+04 -9.29090e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 -4.86865e+01 1.88903e-04 DD step 168429999 load imb.: force 20.8% Step Time Lambda 168430000 3368600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11020e+03 1.18217e+04 2.81531e+01 6.17291e+01 -8.92937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34373e+04 -1.49428e+04 -1.22652e+05 3.05439e+04 -9.21082e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 7.02606e-01 1.91129e-04 DD step 168434999 load imb.: force 20.4% Step Time Lambda 168435000 3368700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12517e+03 1.19261e+04 6.73665e+00 6.97811e+01 -8.92908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35675e+04 -1.51212e+04 -1.22852e+05 3.06631e+04 -9.21886e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 -9.77188e+01 1.82751e-04 DD step 168439999 load imb.: force 20.8% Step Time Lambda 168440000 3368800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00560e+03 1.19212e+04 3.07393e+01 3.83365e+01 -9.00121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43354e+04 -1.51634e+04 -1.24515e+05 3.08678e+04 -9.36472e+04 Temperature Pressure (bar) Constr. rmsd 3.02322e+02 1.65081e+01 1.86033e-04 DD step 168444999 load imb.: force 23.8% Step Time Lambda 168445000 3368900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15154e+03 1.18297e+04 1.58835e+01 6.62539e+01 -8.90979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40679e+04 -1.50982e+04 -1.23201e+05 3.06488e+04 -9.25518e+04 Temperature Pressure (bar) Constr. rmsd 3.00178e+02 -9.38856e+00 2.09198e-04 DD step 168449999 load imb.: force 18.3% Step Time Lambda 168450000 3369000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14948e+03 1.16761e+04 2.06913e+01 7.12974e+01 -8.93065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35767e+04 -1.49936e+04 -1.22959e+05 3.06108e+04 -9.23485e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 3.38826e+01 1.96244e-04 DD step 168454999 load imb.: force 20.9% Step Time Lambda 168455000 3369100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00744e+03 1.18549e+04 2.09268e+01 6.40255e+01 -8.92232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32374e+04 -1.50797e+04 -1.22593e+05 3.09951e+04 -9.15980e+04 Temperature Pressure (bar) Constr. rmsd 3.03569e+02 -1.09065e+02 2.15111e-04 DD step 168459999 load imb.: force 23.7% Step Time Lambda 168460000 3369200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01165e+03 1.18772e+04 2.29717e+01 6.20554e+01 -8.92851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39852e+04 -1.49383e+04 -1.23235e+05 3.09215e+04 -9.23132e+04 Temperature Pressure (bar) Constr. rmsd 3.02849e+02 -1.78085e+01 1.96904e-04 DD step 168464999 load imb.: force 22.7% Step Time Lambda 168465000 3369300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91996e+03 1.20937e+04 1.69185e+01 5.71324e+01 -8.98415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41442e+04 -1.50367e+04 -1.23935e+05 3.06354e+04 -9.32993e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 1.34174e+02 1.81941e-04 DD step 168469999 load imb.: force 22.3% Step Time Lambda 168470000 3369400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16612e+03 1.20926e+04 2.17024e+01 4.04316e+01 -8.89616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42208e+04 -1.50599e+04 -1.22922e+05 3.06447e+04 -9.22769e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -1.10420e+01 1.87128e-04 DD step 168474999 load imb.: force 20.5% Step Time Lambda 168475000 3369500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17048e+03 1.20779e+04 2.70579e+01 6.20958e+01 -8.92155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37861e+04 -1.53138e+04 -1.22978e+05 3.06465e+04 -9.23313e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 -2.51254e+01 1.98515e-04 DD step 168479999 load imb.: force 20.9% Step Time Lambda 168480000 3369600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93603e+03 1.18157e+04 2.20063e+01 6.48362e+01 -8.96823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43485e+04 -1.49903e+04 -1.24182e+05 3.02549e+04 -9.39276e+04 Temperature Pressure (bar) Constr. rmsd 2.96319e+02 6.01845e+01 1.98535e-04 DD step 168484999 load imb.: force 23.2% Step Time Lambda 168485000 3369700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22834e+03 1.18118e+04 9.98000e+00 5.35350e+01 -8.89979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44633e+04 -1.51501e+04 -1.23508e+05 3.05982e+04 -9.29093e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 1.43209e+02 2.00560e-04 DD step 168489999 load imb.: force 22.7% Step Time Lambda 168490000 3369800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97101e+03 1.16177e+04 1.39199e+01 7.11218e+01 -8.98308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36406e+04 -1.48462e+04 -1.23644e+05 3.02673e+04 -9.33765e+04 Temperature Pressure (bar) Constr. rmsd 2.96441e+02 -2.27843e+01 1.98849e-04 DD step 168494999 load imb.: force 21.3% Step Time Lambda 168495000 3369900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91158e+03 1.17504e+04 1.79052e+01 5.49843e+01 -8.91229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34353e+04 -1.48424e+04 -1.22666e+05 3.05136e+04 -9.21522e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 5.61654e+01 2.00340e-04 DD step 168499999 load imb.: force 19.8% Step Time Lambda 168500000 3370000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95195e+03 1.17493e+04 2.49090e+01 5.32510e+01 -8.92975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35833e+04 -1.49583e+04 -1.23060e+05 3.04942e+04 -9.25655e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 -5.60313e+01 1.90348e-04 DD step 168504999 load imb.: force 23.0% Step Time Lambda 168505000 3370100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02956e+03 1.20578e+04 1.11523e+01 6.28983e+01 -8.92007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40403e+04 -1.50727e+04 -1.23152e+05 3.07206e+04 -9.24317e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 2.06229e+01 2.05499e-04 DD step 168509999 load imb.: force 19.8% Step Time Lambda 168510000 3370200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05108e+03 1.18978e+04 1.64058e+01 6.27075e+01 -8.92653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37563e+04 -1.50952e+04 -1.23089e+05 2.99802e+04 -9.31086e+04 Temperature Pressure (bar) Constr. rmsd 2.93629e+02 4.00330e+01 1.87995e-04 DD step 168514999 load imb.: force 20.1% Step Time Lambda 168515000 3370300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08589e+03 1.21228e+04 2.59929e+01 4.66449e+01 -8.96843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36570e+04 -1.51009e+04 -1.23161e+05 3.06179e+04 -9.25430e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 -8.69839e+01 1.95012e-04 DD step 168519999 load imb.: force 23.2% Step Time Lambda 168520000 3370400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01093e+03 1.19520e+04 3.00864e+01 5.29938e+01 -8.95786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.50920e+04 -1.24034e+05 3.06484e+04 -9.33861e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 6.73800e+01 2.10429e-04 DD step 168524999 load imb.: force 21.7% Step Time Lambda 168525000 3370500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95792e+03 1.18727e+04 1.48461e+01 7.38555e+01 -8.91812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38982e+04 -1.50472e+04 -1.23207e+05 3.02539e+04 -9.29533e+04 Temperature Pressure (bar) Constr. rmsd 2.96310e+02 3.39985e+00 1.84806e-04 DD step 168529999 load imb.: force 22.6% Step Time Lambda 168530000 3370600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93903e+03 1.20584e+04 2.50057e+01 7.22397e+01 -8.89235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43461e+04 -1.51313e+04 -1.23306e+05 3.06175e+04 -9.26887e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 1.44105e+01 1.90043e-04 DD step 168534999 load imb.: force 22.2% Step Time Lambda 168535000 3370700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09733e+03 1.19300e+04 2.08150e+01 4.58526e+01 -8.92288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42795e+04 -1.50419e+04 -1.23456e+05 3.05243e+04 -9.29318e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 -6.01235e+01 1.92298e-04 DD step 168539999 load imb.: force 21.7% Step Time Lambda 168540000 3370800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77974e+03 1.18482e+04 1.53892e+01 5.30770e+01 -8.92821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40537e+04 -1.49117e+04 -1.23551e+05 3.09113e+04 -9.26398e+04 Temperature Pressure (bar) Constr. rmsd 3.02749e+02 4.57094e+01 2.04111e-04 DD step 168544999 load imb.: force 20.0% Step Time Lambda 168545000 3370900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26461e+03 1.19617e+04 1.33599e+01 7.79230e+01 -8.93608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37748e+04 -1.50613e+04 -1.22879e+05 3.07570e+04 -9.21223e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 4.73522e+01 2.03858e-04 DD step 168549999 load imb.: force 20.2% Step Time Lambda 168550000 3371000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89386e+03 1.20054e+04 1.29782e+01 5.76892e+01 -8.85333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42684e+04 -1.51255e+04 -1.22957e+05 3.06566e+04 -9.23006e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -6.56112e+01 1.96308e-04 DD step 168554999 load imb.: force 20.1% Step Time Lambda 168555000 3371100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93086e+03 1.20707e+04 1.88415e+01 5.62950e+01 -8.89897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41073e+04 -1.50046e+04 -1.23025e+05 3.04145e+04 -9.26104e+04 Temperature Pressure (bar) Constr. rmsd 2.97883e+02 -1.07703e+02 2.01194e-04 DD step 168559999 load imb.: force 23.7% Step Time Lambda 168560000 3371200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06268e+03 1.19283e+04 9.24803e+00 6.02540e+01 -8.91134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39542e+04 -1.49194e+04 -1.22927e+05 3.07292e+04 -9.21973e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 -8.33427e+01 1.91424e-04 DD step 168564999 load imb.: force 21.3% Step Time Lambda 168565000 3371300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83273e+03 1.17838e+04 2.79474e+01 4.80468e+01 -8.95065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39787e+04 -1.48545e+04 -1.23647e+05 3.11696e+04 -9.24776e+04 Temperature Pressure (bar) Constr. rmsd 3.05278e+02 9.43799e+01 2.08908e-04 DD step 168569999 load imb.: force 21.2% Step Time Lambda 168570000 3371400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01750e+03 1.19005e+04 3.30378e+01 6.02341e+01 -8.92058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41403e+04 -1.51287e+04 -1.23464e+05 3.07127e+04 -9.27509e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 -1.26706e+01 2.02782e-04 DD step 168574999 load imb.: force 22.8% Step Time Lambda 168575000 3371500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20431e+03 1.17527e+04 1.27383e+01 5.05875e+01 -8.89811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37374e+04 -1.51909e+04 -1.22889e+05 3.05047e+04 -9.23844e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -6.02849e+01 1.92372e-04 DD step 168579999 load imb.: force 21.7% Step Time Lambda 168580000 3371600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19099e+03 1.20262e+04 1.10499e+01 8.33827e+01 -8.95216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40994e+04 -1.51650e+04 -1.23474e+05 3.06512e+04 -9.28232e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 -1.76452e+01 2.03185e-04 DD step 168584999 load imb.: force 21.5% Step Time Lambda 168585000 3371700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09027e+03 1.18099e+04 1.97401e+01 6.63160e+01 -8.88101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39189e+04 -1.49500e+04 -1.22693e+05 3.08472e+04 -9.18457e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 2.86892e+01 1.96118e-04 DD step 168589999 load imb.: force 20.8% Step Time Lambda 168590000 3371800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85622e+03 1.17774e+04 1.65720e+01 6.11334e+01 -8.96996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38655e+04 -1.49925e+04 -1.23846e+05 3.07076e+04 -9.31388e+04 Temperature Pressure (bar) Constr. rmsd 3.00753e+02 2.39408e+01 1.86633e-04 DD step 168594999 load imb.: force 21.7% Step Time Lambda 168595000 3371900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17774e+03 1.19553e+04 1.50815e+01 6.37811e+01 -8.94858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.51218e+04 -1.23504e+05 3.09125e+04 -9.25914e+04 Temperature Pressure (bar) Constr. rmsd 3.02760e+02 -2.97793e+01 2.02445e-04 DD step 168599999 load imb.: force 23.5% Step Time Lambda 168600000 3372000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02300e+03 1.19875e+04 2.24011e+01 7.85154e+01 -8.92805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42933e+04 -1.49895e+04 -1.23452e+05 3.08083e+04 -9.26436e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 6.61666e+00 2.07192e-04 DD step 168604999 load imb.: force 22.2% Step Time Lambda 168605000 3372100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04333e+03 1.20187e+04 1.75208e+01 8.12954e+01 -8.92406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42316e+04 -1.50782e+04 -1.23390e+05 3.03763e+04 -9.30133e+04 Temperature Pressure (bar) Constr. rmsd 2.97508e+02 -6.80453e+01 1.89877e-04 DD step 168609999 load imb.: force 20.0% Step Time Lambda 168610000 3372200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06270e+03 1.15807e+04 2.74153e+01 5.28823e+01 -8.92388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34888e+04 -1.48616e+04 -1.22865e+05 3.03975e+04 -9.24680e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 1.45211e+00 1.82149e-04 DD step 168614999 load imb.: force 25.1% Step Time Lambda 168615000 3372300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09483e+03 1.20473e+04 1.20357e+01 7.74484e+01 -8.94377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41868e+04 -1.50795e+04 -1.23472e+05 2.98592e+04 -9.36132e+04 Temperature Pressure (bar) Constr. rmsd 2.92445e+02 4.60026e+01 1.90553e-04 DD step 168619999 load imb.: force 20.0% Step Time Lambda 168620000 3372400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10099e+03 1.21747e+04 2.07266e+01 6.17360e+01 -8.91501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.51234e+04 -1.23710e+05 3.04981e+04 -9.32115e+04 Temperature Pressure (bar) Constr. rmsd 2.98702e+02 2.19176e+01 2.06479e-04 DD step 168624999 load imb.: force 21.7% Step Time Lambda 168625000 3372500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87202e+03 1.18624e+04 8.41032e+00 4.77227e+01 -8.95368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37779e+04 -1.49508e+04 -1.23475e+05 3.07532e+04 -9.27218e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 6.08259e+00 1.96343e-04 DD step 168629999 load imb.: force 20.5% Step Time Lambda 168630000 3372600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75925e+03 1.21041e+04 1.01165e+01 5.29660e+01 -8.92523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41414e+04 -1.50408e+04 -1.23508e+05 3.04652e+04 -9.30429e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 -3.59455e+01 1.94027e-04 DD step 168634999 load imb.: force 21.5% Step Time Lambda 168635000 3372700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95281e+03 1.19385e+04 1.74560e+01 5.70713e+01 -8.99656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33884e+04 -1.50381e+04 -1.23426e+05 3.09485e+04 -9.24779e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 -3.97207e+01 1.93925e-04 DD step 168639999 load imb.: force 21.8% Step Time Lambda 168640000 3372800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99082e+03 1.18718e+04 2.14434e+01 8.66785e+01 -8.93576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36594e+04 -1.49446e+04 -1.22991e+05 3.04817e+04 -9.25092e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 -5.96544e+00 1.97312e-04 DD step 168644999 load imb.: force 21.0% Step Time Lambda 168645000 3372900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96524e+03 1.20483e+04 1.95555e+01 5.26383e+01 -8.88404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43446e+04 -1.48718e+04 -1.22971e+05 3.05959e+04 -9.23752e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 1.09186e+01 1.83127e-04 DD step 168649999 load imb.: force 21.3% Step Time Lambda 168650000 3373000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09893e+03 1.17108e+04 2.55314e+01 7.50113e+01 -8.90283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32035e+04 -1.49987e+04 -1.22320e+05 3.13143e+04 -9.10060e+04 Temperature Pressure (bar) Constr. rmsd 3.06696e+02 4.05995e+01 2.04158e-04 DD step 168654999 load imb.: force 19.1% Step Time Lambda 168655000 3373100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00916e+03 1.19303e+04 1.15919e+01 5.28858e+01 -8.93978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42671e+04 -1.49910e+04 -1.23652e+05 3.04277e+04 -9.32243e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 4.53572e+01 1.89613e-04 DD step 168659999 load imb.: force 24.2% Step Time Lambda 168660000 3373200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08272e+03 1.18967e+04 2.11878e+01 7.12305e+01 -8.89700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32794e+04 -1.49426e+04 -1.22120e+05 3.09761e+04 -9.11442e+04 Temperature Pressure (bar) Constr. rmsd 3.03383e+02 -4.29601e+01 1.98603e-04 DD step 168664999 load imb.: force 20.0% Step Time Lambda 168665000 3373300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00577e+03 1.20653e+04 1.69758e+01 6.56738e+01 -8.92141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44684e+04 -1.50762e+04 -1.23605e+05 3.03237e+04 -9.32814e+04 Temperature Pressure (bar) Constr. rmsd 2.96994e+02 -4.99897e+01 1.94268e-04 DD step 168669999 load imb.: force 22.9% Step Time Lambda 168670000 3373400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03785e+03 1.20788e+04 1.67332e+01 5.01655e+01 -8.92449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40424e+04 -1.50235e+04 -1.23127e+05 3.06094e+04 -9.25178e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 8.73076e+01 2.00759e-04 DD step 168674999 load imb.: force 19.6% Step Time Lambda 168675000 3373500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27471e+03 1.19633e+04 1.01315e+01 4.37420e+01 -8.90911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40138e+04 -1.50274e+04 -1.22840e+05 3.10923e+04 -9.17481e+04 Temperature Pressure (bar) Constr. rmsd 3.04521e+02 -2.76246e+01 2.01945e-04 DD step 168679999 load imb.: force 21.3% Step Time Lambda 168680000 3373600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88868e+03 1.17228e+04 1.98430e+01 4.38462e+01 -8.97453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31981e+04 -1.48855e+04 -1.23154e+05 3.06916e+04 -9.24620e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 -4.15075e+01 1.96490e-04 DD step 168684999 load imb.: force 25.0% Step Time Lambda 168685000 3373700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14095e+03 1.17905e+04 1.65225e+01 5.51595e+01 -8.92895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36461e+04 -1.49897e+04 -1.22922e+05 3.07086e+04 -9.22136e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 1.49140e+01 1.94412e-04 DD step 168689999 load imb.: force 20.8% Step Time Lambda 168690000 3373800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88765e+03 1.18425e+04 1.23815e+01 4.65765e+01 -8.92575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36592e+04 -1.49428e+04 -1.23070e+05 3.10775e+04 -9.19929e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 -9.87524e+01 1.94294e-04 DD step 168694999 load imb.: force 24.1% Step Time Lambda 168695000 3373900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07724e+03 1.19678e+04 6.40696e+00 5.05588e+01 -8.87311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41721e+04 -1.50189e+04 -1.22820e+05 3.10932e+04 -9.17269e+04 Temperature Pressure (bar) Constr. rmsd 3.04530e+02 4.91302e+01 2.05888e-04 DD step 168699999 load imb.: force 25.0% Step Time Lambda 168700000 3374000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12800e+03 1.20671e+04 2.03920e+01 4.97050e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38199e+04 -1.50839e+04 -1.22894e+05 3.09171e+04 -9.19769e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 -4.44732e+01 1.95710e-04 DD step 168704999 load imb.: force 20.1% Step Time Lambda 168705000 3374100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14299e+03 1.18961e+04 2.65335e+01 6.94391e+01 -8.95149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37775e+04 -1.51151e+04 -1.23272e+05 3.10040e+04 -9.22685e+04 Temperature Pressure (bar) Constr. rmsd 3.03657e+02 -4.42667e+01 1.99460e-04 DD step 168709999 load imb.: force 21.6% Step Time Lambda 168710000 3374200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12065e+03 1.19154e+04 1.46610e+01 9.04574e+01 -8.97025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38489e+04 -1.49407e+04 -1.23351e+05 3.06902e+04 -9.26608e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 -1.37980e+00 1.98814e-04 DD step 168714999 load imb.: force 23.6% Step Time Lambda 168715000 3374300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19362e+03 1.18108e+04 1.27459e+01 5.06515e+01 -8.94940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37180e+04 -1.49996e+04 -1.23144e+05 3.09117e+04 -9.22321e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 -7.71637e+01 1.95584e-04 DD step 168719999 load imb.: force 21.8% Step Time Lambda 168720000 3374400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14344e+03 1.18178e+04 1.32188e+01 4.79824e+01 -8.97592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35746e+04 -1.49542e+04 -1.23266e+05 3.04065e+04 -9.28591e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 -2.58376e+01 1.92397e-04 DD step 168724999 load imb.: force 21.3% Step Time Lambda 168725000 3374500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11582e+03 1.19092e+04 2.50260e+01 4.67277e+01 -8.95323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41472e+04 -1.50010e+04 -1.23584e+05 3.06329e+04 -9.29509e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 4.99630e+01 2.22374e-04 Writing checkpoint, step 168725455 at Tue Apr 7 14:22:38 2015 DD step 168729999 load imb.: force 22.4% Step Time Lambda 168730000 3374600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90532e+03 1.18610e+04 2.96658e+01 5.01014e+01 -8.90250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40944e+04 -1.50361e+04 -1.23309e+05 3.04322e+04 -9.28772e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 -1.45627e+01 1.89995e-04 DD step 168734999 load imb.: force 21.7% Step Time Lambda 168735000 3374700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96141e+03 1.20832e+04 2.03375e+01 7.73433e+01 -8.91055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47719e+04 -1.49876e+04 -1.23723e+05 3.04647e+04 -9.32579e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 -8.96102e+01 1.93004e-04 DD step 168739999 load imb.: force 19.7% Step Time Lambda 168740000 3374800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24645e+03 1.19146e+04 1.07172e+01 5.91626e+01 -8.95157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40550e+04 -1.51677e+04 -1.23508e+05 3.09381e+04 -9.25694e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 3.09030e+01 1.87371e-04 DD step 168744999 load imb.: force 20.9% Step Time Lambda 168745000 3374900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08444e+03 1.17478e+04 1.87058e+01 6.60457e+01 -8.96310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38339e+04 -1.50570e+04 -1.23605e+05 3.07160e+04 -9.28889e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 4.96125e+00 1.99338e-04 DD step 168749999 load imb.: force 23.8% Step Time Lambda 168750000 3375000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04574e+03 1.17592e+04 1.46800e+01 5.89236e+01 -8.90575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39568e+04 -1.49992e+04 -1.23135e+05 3.08277e+04 -9.23072e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 1.84463e+01 2.03072e-04 DD step 168754999 load imb.: force 23.0% Step Time Lambda 168755000 3375100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23883e+03 1.18221e+04 2.27727e+01 9.68164e+01 -8.89592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39040e+04 -1.51407e+04 -1.22823e+05 3.04242e+04 -9.23992e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -4.25923e+01 2.02335e-04 DD step 168759999 load imb.: force 24.5% Step Time Lambda 168760000 3375200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06423e+03 1.18526e+04 2.18522e+01 7.80258e+01 -8.89251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42392e+04 -1.50458e+04 -1.23193e+05 3.06952e+04 -9.24982e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 6.30158e+01 2.00976e-04 DD step 168764999 load imb.: force 19.6% Step Time Lambda 168765000 3375300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93303e+03 1.18242e+04 2.74479e+01 5.88805e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33377e+04 -1.49382e+04 -1.22686e+05 3.07745e+04 -9.19112e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 -1.08957e+02 1.98799e-04 DD step 168769999 load imb.: force 21.3% Step Time Lambda 168770000 3375400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16826e+03 1.18355e+04 1.28028e+01 4.57122e+01 -8.92000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45083e+04 -1.51223e+04 -1.23768e+05 3.06420e+04 -9.31262e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 1.53032e+01 1.88174e-04 DD step 168774999 load imb.: force 24.5% Step Time Lambda 168775000 3375500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85116e+03 1.21708e+04 1.38828e+01 5.54445e+01 -8.91510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46360e+04 -1.49706e+04 -1.23666e+05 3.11298e+04 -9.25366e+04 Temperature Pressure (bar) Constr. rmsd 3.04889e+02 8.04965e+01 2.15695e-04 DD step 168779999 load imb.: force 24.5% Step Time Lambda 168780000 3375600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90892e+03 1.17818e+04 2.83420e+01 6.31193e+01 -8.89437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37811e+04 -1.48744e+04 -1.22817e+05 3.02592e+04 -9.25578e+04 Temperature Pressure (bar) Constr. rmsd 2.96362e+02 -3.11786e+01 1.88097e-04 DD step 168784999 load imb.: force 19.5% Step Time Lambda 168785000 3375700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94834e+03 1.18634e+04 2.05603e+01 3.95309e+01 -8.92052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34546e+04 -1.49016e+04 -1.22689e+05 3.08830e+04 -9.18065e+04 Temperature Pressure (bar) Constr. rmsd 3.02471e+02 -7.91425e+01 1.91752e-04 DD step 168789999 load imb.: force 23.2% Step Time Lambda 168790000 3375800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03597e+03 1.18973e+04 3.23996e+01 7.55835e+01 -8.99463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41934e+04 -1.50010e+04 -1.24100e+05 3.07661e+04 -9.33334e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 4.68124e+01 1.82536e-04 DD step 168794999 load imb.: force 19.6% Step Time Lambda 168795000 3375900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17344e+03 1.18768e+04 1.92113e+01 9.02311e+01 -8.92662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37970e+04 -1.49499e+04 -1.22853e+05 3.09634e+04 -9.18900e+04 Temperature Pressure (bar) Constr. rmsd 3.03259e+02 -6.32119e+01 1.89218e-04 DD step 168799999 load imb.: force 22.0% Step Time Lambda 168800000 3376000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08483e+03 1.17344e+04 1.37121e+01 5.32607e+01 -8.98723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42527e+04 -1.49559e+04 -1.24195e+05 3.04903e+04 -9.37044e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 3.43716e+01 2.02185e-04 DD step 168804999 load imb.: force 24.4% Step Time Lambda 168805000 3376100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06790e+03 1.18157e+04 1.59581e+01 1.01094e+02 -8.95699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36733e+04 -1.48848e+04 -1.23127e+05 3.07936e+04 -9.23338e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 -6.01676e+01 1.88252e-04 DD step 168809999 load imb.: force 22.0% Step Time Lambda 168810000 3376200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95213e+03 1.22287e+04 3.08484e+01 7.77081e+01 -8.93997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46650e+04 -1.51995e+04 -1.23975e+05 3.06413e+04 -9.33336e+04 Temperature Pressure (bar) Constr. rmsd 3.00104e+02 7.49828e+01 2.03690e-04 DD step 168814999 load imb.: force 20.2% Step Time Lambda 168815000 3376300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14138e+03 1.19195e+04 2.93759e+01 8.16256e+01 -8.94596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42721e+04 -1.50997e+04 -1.23660e+05 3.07603e+04 -9.28992e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 -1.18240e+01 2.02999e-04 DD step 168819999 load imb.: force 23.4% Step Time Lambda 168820000 3376400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33043e+03 1.19277e+04 2.01441e+01 6.92441e+01 -9.00734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41477e+04 -1.51751e+04 -1.24049e+05 3.06064e+04 -9.34423e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 2.73611e+01 1.95545e-04 DD step 168824999 load imb.: force 21.2% Step Time Lambda 168825000 3376500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06812e+03 1.20819e+04 3.73977e+01 7.77500e+01 -8.90052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40997e+04 -1.50727e+04 -1.22912e+05 3.09436e+04 -9.19688e+04 Temperature Pressure (bar) Constr. rmsd 3.03065e+02 1.35574e+01 2.00740e-04 DD step 168829999 load imb.: force 22.0% Step Time Lambda 168830000 3376600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93676e+03 1.19841e+04 1.94076e+01 6.76403e+01 -8.98754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38952e+04 -1.50584e+04 -1.23821e+05 3.07746e+04 -9.30465e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 -3.80200e+01 1.97608e-04 DD step 168834999 load imb.: force 23.4% Step Time Lambda 168835000 3376700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10727e+03 1.18382e+04 2.19760e+01 4.76135e+01 -8.98214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34956e+04 -1.49849e+04 -1.23287e+05 3.05208e+04 -9.27659e+04 Temperature Pressure (bar) Constr. rmsd 2.98924e+02 -3.05971e+00 2.01944e-04 DD step 168839999 load imb.: force 25.0% Step Time Lambda 168840000 3376800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88300e+03 1.18416e+04 1.36446e+01 6.13269e+01 -8.87111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44764e+04 -1.50939e+04 -1.23482e+05 3.03791e+04 -9.31028e+04 Temperature Pressure (bar) Constr. rmsd 2.97536e+02 3.67174e+01 1.99804e-04 DD step 168844999 load imb.: force 21.8% Step Time Lambda 168845000 3376900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04951e+03 1.17896e+04 3.18340e+01 5.44392e+01 -8.92575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35757e+04 -1.51126e+04 -1.23021e+05 3.01195e+04 -9.29010e+04 Temperature Pressure (bar) Constr. rmsd 2.94994e+02 -1.58469e+02 1.88634e-04 DD step 168849999 load imb.: force 23.9% Step Time Lambda 168850000 3377000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81376e+03 1.18338e+04 1.87582e+01 6.54473e+01 -8.88243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37760e+04 -1.49332e+04 -1.22802e+05 3.10586e+04 -9.17432e+04 Temperature Pressure (bar) Constr. rmsd 3.04191e+02 -1.02474e+01 1.94497e-04 DD step 168854999 load imb.: force 20.6% Step Time Lambda 168855000 3377100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12616e+03 1.21016e+04 2.61176e+01 7.91476e+01 -8.93027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43057e+04 -1.51069e+04 -1.23382e+05 3.01371e+04 -9.32452e+04 Temperature Pressure (bar) Constr. rmsd 2.95166e+02 3.59893e+01 2.01748e-04 DD step 168859999 load imb.: force 22.2% Step Time Lambda 168860000 3377200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82653e+03 1.19632e+04 1.00148e+01 5.51019e+01 -8.90085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36334e+04 -1.48887e+04 -1.22676e+05 3.07158e+04 -9.19598e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 4.63740e+01 2.07504e-04 DD step 168864999 load imb.: force 21.2% Step Time Lambda 168865000 3377300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01306e+03 1.20273e+04 1.18995e+01 6.15299e+01 -8.92490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45192e+04 -1.51001e+04 -1.23754e+05 3.08061e+04 -9.29483e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 7.15521e+01 1.98086e-04 DD step 168869999 load imb.: force 19.3% Step Time Lambda 168870000 3377400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77749e+03 1.19854e+04 1.47327e+01 4.30694e+01 -8.97304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36580e+04 -1.49934e+04 -1.23561e+05 3.06629e+04 -9.28982e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -1.09315e+02 2.03795e-04 DD step 168874999 load imb.: force 23.6% Step Time Lambda 168875000 3377500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07702e+03 1.20932e+04 2.41491e+01 7.14976e+01 -8.93706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42505e+04 -1.50765e+04 -1.23432e+05 3.10223e+04 -9.24094e+04 Temperature Pressure (bar) Constr. rmsd 3.03835e+02 -7.32150e+00 2.09286e-04 DD step 168879999 load imb.: force 21.2% Step Time Lambda 168880000 3377600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82028e+03 1.17306e+04 1.82182e+01 6.30196e+01 -8.97562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30437e+04 -1.48144e+04 -1.22982e+05 3.02449e+04 -9.27372e+04 Temperature Pressure (bar) Constr. rmsd 2.96222e+02 -1.63279e+01 2.03185e-04 DD step 168884999 load imb.: force 19.3% Step Time Lambda 168885000 3377700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13481e+03 1.20371e+04 1.84590e+01 7.21607e+01 -8.94442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39919e+04 -1.51486e+04 -1.23322e+05 3.06302e+04 -9.26919e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 -9.22713e+00 2.01189e-04 DD step 168889999 load imb.: force 23.1% Step Time Lambda 168890000 3377800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87723e+03 1.19898e+04 1.61344e+01 4.70882e+01 -8.93839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40794e+04 -1.50055e+04 -1.23539e+05 3.10033e+04 -9.25352e+04 Temperature Pressure (bar) Constr. rmsd 3.03650e+02 -3.88055e+01 1.99299e-04 DD step 168894999 load imb.: force 21.3% Step Time Lambda 168895000 3377900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09796e+03 1.20635e+04 1.59241e+01 5.71837e+01 -8.95526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.51816e+04 -1.23775e+05 3.03983e+04 -9.33770e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 -7.61827e+01 1.99715e-04 DD step 168899999 load imb.: force 22.4% Step Time Lambda 168900000 3378000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16084e+03 1.18276e+04 2.30150e+01 5.81007e+01 -8.93817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34725e+04 -1.51090e+04 -1.22894e+05 3.00491e+04 -9.28446e+04 Temperature Pressure (bar) Constr. rmsd 2.94304e+02 -1.13849e+02 1.98130e-04 DD step 168904999 load imb.: force 21.5% Step Time Lambda 168905000 3378100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04246e+03 1.20823e+04 1.41105e+01 7.17330e+01 -8.91144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51573e+04 -1.50673e+04 -1.24128e+05 3.08657e+04 -9.32628e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 1.10501e+02 2.07268e-04 DD step 168909999 load imb.: force 23.2% Step Time Lambda 168910000 3378200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97028e+03 1.17674e+04 1.71088e+01 8.33065e+01 -8.91611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37071e+04 -1.48672e+04 -1.22897e+05 3.06447e+04 -9.22526e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -5.50628e+01 1.84190e-04 DD step 168914999 load imb.: force 21.3% Step Time Lambda 168915000 3378300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94577e+03 1.17731e+04 2.47107e+01 6.52225e+01 -8.90971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36590e+04 -1.49688e+04 -1.22916e+05 3.04762e+04 -9.24400e+04 Temperature Pressure (bar) Constr. rmsd 2.98487e+02 6.09300e+01 2.04730e-04 DD step 168919999 load imb.: force 21.3% Step Time Lambda 168920000 3378400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00255e+03 1.18943e+04 2.12045e+01 4.59278e+01 -8.89795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39991e+04 -1.49573e+04 -1.22972e+05 2.98392e+04 -9.31327e+04 Temperature Pressure (bar) Constr. rmsd 2.92249e+02 -1.80663e+01 1.87968e-04 DD step 168924999 load imb.: force 19.5% Step Time Lambda 168925000 3378500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00776e+03 1.20674e+04 1.51571e+01 3.88682e+01 -8.92315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41838e+04 -1.51437e+04 -1.23430e+05 3.05660e+04 -9.28638e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 6.10304e+01 1.98636e-04 DD step 168929999 load imb.: force 21.3% Step Time Lambda 168930000 3378600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07724e+03 1.17164e+04 2.27851e+01 6.89352e+01 -8.94496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.49074e+04 -1.23531e+05 3.04849e+04 -9.30459e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 -6.11626e+01 1.88185e-04 DD step 168934999 load imb.: force 20.4% Step Time Lambda 168935000 3378700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14314e+03 1.18525e+04 7.37409e+00 4.45377e+01 -8.96827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40739e+04 -1.51667e+04 -1.23876e+05 3.05287e+04 -9.33470e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 -6.78909e+00 1.86475e-04 DD step 168939999 load imb.: force 19.9% Step Time Lambda 168940000 3378800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90905e+03 1.18757e+04 1.01641e+01 6.18651e+01 -8.99216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38337e+04 -1.49276e+04 -1.23826e+05 3.02289e+04 -9.35973e+04 Temperature Pressure (bar) Constr. rmsd 2.96065e+02 -7.49201e+01 1.89897e-04 DD step 168944999 load imb.: force 21.6% Step Time Lambda 168945000 3378900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88939e+03 1.16199e+04 9.13079e+00 6.16817e+01 -8.92952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33325e+04 -1.47075e+04 -1.22755e+05 3.04175e+04 -9.23378e+04 Temperature Pressure (bar) Constr. rmsd 2.97912e+02 3.52617e+00 1.93559e-04 DD step 168949999 load imb.: force 25.2% Step Time Lambda 168950000 3379000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94045e+03 1.18317e+04 2.66822e+01 7.29899e+01 -8.93957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35991e+04 -1.49292e+04 -1.23052e+05 3.03460e+04 -9.27062e+04 Temperature Pressure (bar) Constr. rmsd 2.97212e+02 5.78162e+01 1.87693e-04 DD step 168954999 load imb.: force 23.4% Step Time Lambda 168955000 3379100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93119e+03 1.17550e+04 2.96766e+01 7.02833e+01 -8.94081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36687e+04 -1.49114e+04 -1.23202e+05 3.04698e+04 -9.27322e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 -1.24962e+01 1.96976e-04 DD step 168959999 load imb.: force 26.3% Step Time Lambda 168960000 3379200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72895e+03 1.19318e+04 2.21700e+01 8.15298e+01 -8.90006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44411e+04 -1.50689e+04 -1.23746e+05 3.11771e+04 -9.25691e+04 Temperature Pressure (bar) Constr. rmsd 3.05352e+02 -7.67293e+01 1.87480e-04 DD step 168964999 load imb.: force 20.1% Step Time Lambda 168965000 3379300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09642e+03 1.20053e+04 1.02970e+01 5.07995e+01 -8.93770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41140e+04 -1.51223e+04 -1.23450e+05 3.03616e+04 -9.30888e+04 Temperature Pressure (bar) Constr. rmsd 2.97365e+02 2.29332e+01 1.95014e-04 DD step 168969999 load imb.: force 19.5% Step Time Lambda 168970000 3379400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00761e+03 1.20861e+04 2.44812e+01 5.16733e+01 -8.94586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47285e+04 -1.50546e+04 -1.24072e+05 3.08181e+04 -9.32537e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 -3.30419e+01 1.92033e-04 DD step 168974999 load imb.: force 21.1% Step Time Lambda 168975000 3379500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14923e+03 1.19687e+04 1.66214e+01 6.15881e+01 -8.88198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48204e+04 -1.51443e+04 -1.23588e+05 3.07927e+04 -9.27957e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 2.61865e+01 1.97670e-04 DD step 168979999 load imb.: force 24.2% Step Time Lambda 168980000 3379600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93847e+03 1.18600e+04 8.01796e+00 5.44550e+01 -8.91850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40094e+04 -1.49356e+04 -1.23269e+05 3.03379e+04 -9.29312e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 2.79635e+01 1.99204e-04 DD step 168984999 load imb.: force 19.3% Step Time Lambda 168985000 3379700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10862e+03 1.20633e+04 1.08472e+01 6.09049e+01 -8.97195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38205e+04 -1.53027e+04 -1.23599e+05 3.05196e+04 -9.30794e+04 Temperature Pressure (bar) Constr. rmsd 2.98912e+02 -3.31974e+01 1.87544e-04 DD step 168989999 load imb.: force 20.3% Step Time Lambda 168990000 3379800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96913e+03 1.18443e+04 1.93595e+01 4.92232e+01 -8.91365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37984e+04 -1.50319e+04 -1.23085e+05 3.02390e+04 -9.28458e+04 Temperature Pressure (bar) Constr. rmsd 2.96164e+02 -9.81113e+01 1.96582e-04 DD step 168994999 load imb.: force 20.4% Step Time Lambda 168995000 3379900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93729e+03 1.18846e+04 1.27825e+01 5.70252e+01 -8.92466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39649e+04 -1.49239e+04 -1.23244e+05 3.07457e+04 -9.24980e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 1.29121e+02 1.97006e-04 DD step 168999999 load imb.: force 24.0% Step Time Lambda 169000000 3380000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98536e+03 1.20380e+04 2.74265e+01 7.04911e+01 -8.93357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.50665e+04 -1.23831e+05 3.07213e+04 -9.31101e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 5.75538e+01 2.05767e-04 DD step 169004999 load imb.: force 21.9% Step Time Lambda 169005000 3380100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14790e+03 1.18694e+04 1.82359e+01 6.31206e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39143e+04 -1.51381e+04 -1.23319e+05 3.07086e+04 -9.26104e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -1.19626e+01 1.95589e-04 DD step 169009999 load imb.: force 23.4% Step Time Lambda 169010000 3380200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03325e+03 1.18191e+04 1.42470e+01 6.32913e+01 -8.92015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44244e+04 -1.50695e+04 -1.23766e+05 3.07950e+04 -9.29706e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 1.79573e+01 2.01058e-04 DD step 169014999 load imb.: force 19.7% Step Time Lambda 169015000 3380300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91386e+03 1.16657e+04 1.63062e+01 6.87109e+01 -8.92548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39596e+04 -1.49231e+04 -1.23473e+05 3.11286e+04 -9.23443e+04 Temperature Pressure (bar) Constr. rmsd 3.04877e+02 -2.75045e+01 2.07107e-04 DD step 169019999 load imb.: force 22.1% Step Time Lambda 169020000 3380400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23445e+03 1.19904e+04 9.58303e+00 4.59901e+01 -8.91977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45511e+04 -1.51529e+04 -1.23621e+05 3.08231e+04 -9.27982e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 -8.30062e+00 1.97680e-04 DD step 169024999 load imb.: force 22.4% Step Time Lambda 169025000 3380500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93452e+03 1.17410e+04 6.34905e+00 4.87669e+01 -8.86844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39179e+04 -1.49385e+04 -1.22810e+05 3.06906e+04 -9.21196e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 3.47361e+01 2.02788e-04 DD step 169029999 load imb.: force 22.1% Step Time Lambda 169030000 3380600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22266e+03 1.18450e+04 1.90890e+01 6.15183e+01 -8.94363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37502e+04 -1.49832e+04 -1.23021e+05 3.06721e+04 -9.23493e+04 Temperature Pressure (bar) Constr. rmsd 3.00406e+02 -9.75899e+00 1.93220e-04 DD step 169034999 load imb.: force 19.9% Step Time Lambda 169035000 3380700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11680e+03 1.19101e+04 2.49394e+01 6.26089e+01 -8.96965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42016e+04 -1.50000e+04 -1.23784e+05 3.06826e+04 -9.31010e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 5.96361e+01 1.86531e-04 DD step 169039999 load imb.: force 20.2% Step Time Lambda 169040000 3380800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99113e+03 1.20217e+04 1.92164e+01 4.36756e+01 -8.95880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49610e+04 -1.51653e+04 -1.24639e+05 3.06623e+04 -9.39764e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 7.70891e+01 1.85829e-04 DD step 169044999 load imb.: force 20.6% Step Time Lambda 169045000 3380900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99668e+03 1.21714e+04 1.78529e+01 5.73486e+01 -8.91240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42734e+04 -1.50851e+04 -1.23239e+05 3.03444e+04 -9.28948e+04 Temperature Pressure (bar) Constr. rmsd 2.97196e+02 2.40327e+01 1.89729e-04 DD step 169049999 load imb.: force 19.3% Step Time Lambda 169050000 3381000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02826e+03 1.19599e+04 1.51324e+01 6.63576e+01 -8.88442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44702e+04 -1.50636e+04 -1.23308e+05 3.03325e+04 -9.29759e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 1.15992e+02 1.95249e-04 DD step 169054999 load imb.: force 18.9% Step Time Lambda 169055000 3381100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25723e+03 1.20218e+04 1.77628e+01 5.07590e+01 -8.87301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41165e+04 -1.51588e+04 -1.22658e+05 3.04888e+04 -9.21691e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 7.48375e+01 1.95495e-04 DD step 169059999 load imb.: force 20.7% Step Time Lambda 169060000 3381200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91595e+03 1.22059e+04 2.25288e+01 6.71578e+01 -8.95113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40067e+04 -1.50401e+04 -1.23347e+05 3.04699e+04 -9.28766e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 4.76764e+00 1.97095e-04 DD step 169064999 load imb.: force 22.6% Step Time Lambda 169065000 3381300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08421e+03 1.18471e+04 1.93273e+01 7.17208e+01 -8.93563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41350e+04 -1.49611e+04 -1.23430e+05 3.06210e+04 -9.28091e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -2.28290e+00 1.91534e-04 DD step 169069999 load imb.: force 20.7% Step Time Lambda 169070000 3381400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92642e+03 1.19520e+04 2.98158e+01 5.18545e+01 -8.94604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45224e+04 -1.50212e+04 -1.24044e+05 3.06528e+04 -9.33910e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 4.52341e+01 2.01244e-04 DD step 169074999 load imb.: force 20.7% Step Time Lambda 169075000 3381500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09083e+03 1.20161e+04 1.67040e+01 6.00321e+01 -8.90696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43597e+04 -1.50591e+04 -1.23305e+05 3.10372e+04 -9.22675e+04 Temperature Pressure (bar) Constr. rmsd 3.03981e+02 7.15030e-01 1.96737e-04 DD step 169079999 load imb.: force 20.1% Step Time Lambda 169080000 3381600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88149e+03 1.19110e+04 2.09400e+01 7.78246e+01 -8.92280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42810e+04 -1.49494e+04 -1.23567e+05 3.05511e+04 -9.30160e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 -4.30176e+01 1.85478e-04 DD step 169084999 load imb.: force 23.0% Step Time Lambda 169085000 3381700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93785e+03 1.18392e+04 2.88407e+01 4.68943e+01 -8.97390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35311e+04 -1.49862e+04 -1.23404e+05 3.04984e+04 -9.29051e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 -3.63322e+01 2.06409e-04 DD step 169089999 load imb.: force 23.0% Step Time Lambda 169090000 3381800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08284e+03 1.17817e+04 3.34894e+01 4.92732e+01 -8.95301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37953e+04 -1.49150e+04 -1.23293e+05 3.11388e+04 -9.21543e+04 Temperature Pressure (bar) Constr. rmsd 3.04977e+02 -4.64112e+01 2.01233e-04 DD step 169094999 load imb.: force 23.2% Step Time Lambda 169095000 3381900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08286e+03 1.20278e+04 1.83962e+01 5.17232e+01 -8.92371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42591e+04 -1.51637e+04 -1.23479e+05 3.08305e+04 -9.26487e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 1.73449e+01 1.94218e-04 DD step 169099999 load imb.: force 24.1% Step Time Lambda 169100000 3382000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06790e+03 1.17980e+04 1.84699e+01 4.84250e+01 -8.92843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45197e+04 -1.50707e+04 -1.23942e+05 3.08701e+04 -9.30718e+04 Temperature Pressure (bar) Constr. rmsd 3.02345e+02 -1.87083e+01 2.04926e-04 DD step 169104999 load imb.: force 22.8% Step Time Lambda 169105000 3382100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12143e+03 1.18870e+04 1.05471e+01 5.23797e+01 -9.00201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40104e+04 -1.51733e+04 -1.24132e+05 3.07301e+04 -9.34023e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 5.39178e+00 2.04697e-04 DD step 169109999 load imb.: force 19.8% Step Time Lambda 169110000 3382200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11306e+03 1.20195e+04 1.98906e+01 6.78912e+01 -8.84238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47349e+04 -1.51266e+04 -1.23065e+05 3.06987e+04 -9.23662e+04 Temperature Pressure (bar) Constr. rmsd 3.00667e+02 -1.74364e+01 1.99566e-04 DD step 169114999 load imb.: force 22.9% Step Time Lambda 169115000 3382300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82002e+03 1.19686e+04 1.85067e+01 6.92434e+01 -8.93017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38964e+04 -1.50081e+04 -1.23330e+05 3.05510e+04 -9.27788e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -1.17191e+02 1.89523e-04 DD step 169119999 load imb.: force 23.9% Step Time Lambda 169120000 3382400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98680e+03 1.19033e+04 3.07754e+01 4.02660e+01 -8.93524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39362e+04 -1.49551e+04 -1.23282e+05 3.06953e+04 -9.25872e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 -7.91023e+01 1.98116e-04 DD step 169124999 load imb.: force 20.9% Step Time Lambda 169125000 3382500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86705e+03 1.18193e+04 2.08462e+01 7.09690e+01 -8.94260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36170e+04 -1.50664e+04 -1.23331e+05 3.06496e+04 -9.26817e+04 Temperature Pressure (bar) Constr. rmsd 3.00185e+02 5.32524e+00 2.22907e-04 DD step 169129999 load imb.: force 21.2% Step Time Lambda 169130000 3382600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06282e+03 1.18455e+04 8.85931e+00 8.98559e+01 -8.90846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47032e+04 -1.49919e+04 -1.23773e+05 2.97503e+04 -9.40223e+04 Temperature Pressure (bar) Constr. rmsd 2.91378e+02 -4.47190e+01 1.97401e-04 DD step 169134999 load imb.: force 22.1% Step Time Lambda 169135000 3382700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09360e+03 1.22331e+04 1.16971e+01 3.73448e+01 -8.95478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.51333e+04 -1.23704e+05 3.02049e+04 -9.34990e+04 Temperature Pressure (bar) Constr. rmsd 2.95830e+02 -6.46545e+01 1.91208e-04 DD step 169139999 load imb.: force 20.2% Step Time Lambda 169140000 3382800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98552e+03 1.20749e+04 1.93647e+01 8.27965e+01 -8.95529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37453e+04 -1.50569e+04 -1.23193e+05 3.05311e+04 -9.26614e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 4.01318e+01 1.95905e-04 DD step 169144999 load imb.: force 22.9% Step Time Lambda 169145000 3382900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30966e+03 1.17168e+04 1.82422e+01 6.04042e+01 -8.93482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35970e+04 -1.49182e+04 -1.22758e+05 3.06609e+04 -9.20974e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -6.82083e+00 1.99913e-04 DD step 169149999 load imb.: force 21.9% Step Time Lambda 169150000 3383000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08730e+03 1.19273e+04 1.06240e+01 8.80507e+01 -8.92442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40854e+04 -1.50963e+04 -1.23313e+05 3.05909e+04 -9.27216e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 2.41288e+01 1.92163e-04 DD step 169154999 load imb.: force 22.2% Step Time Lambda 169155000 3383100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83912e+03 1.18132e+04 1.35028e+01 5.00675e+01 -8.92033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37835e+04 -1.48916e+04 -1.23162e+05 3.08823e+04 -9.22801e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 9.93584e+00 2.07850e-04 DD step 169159999 load imb.: force 24.0% Step Time Lambda 169160000 3383200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87019e+03 1.20070e+04 1.44465e+01 3.50135e+01 -8.90370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35121e+04 -1.49649e+04 -1.22587e+05 3.09902e+04 -9.15970e+04 Temperature Pressure (bar) Constr. rmsd 3.03521e+02 -5.54973e+01 2.06197e-04 DD step 169164999 load imb.: force 21.9% Step Time Lambda 169165000 3383300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03658e+03 1.22268e+04 1.01766e+01 6.40658e+01 -8.93646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47806e+04 -1.51173e+04 -1.23925e+05 3.11978e+04 -9.27272e+04 Temperature Pressure (bar) Constr. rmsd 3.05554e+02 -7.48679e+01 2.11720e-04 DD step 169169999 load imb.: force 23.2% Step Time Lambda 169170000 3383400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96572e+03 1.16717e+04 1.56401e+01 5.35944e+01 -8.92717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39550e+04 -1.49804e+04 -1.23500e+05 3.08974e+04 -9.26029e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 -6.14002e+01 2.01450e-04 DD step 169174999 load imb.: force 18.9% Step Time Lambda 169175000 3383500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09187e+03 1.18725e+04 1.09832e+01 7.29665e+01 -8.93721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42953e+04 -1.51481e+04 -1.23767e+05 3.05269e+04 -9.32402e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 2.48056e+00 1.92712e-04 DD step 169179999 load imb.: force 19.4% Step Time Lambda 169180000 3383600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04095e+03 1.18512e+04 2.50072e+01 6.25416e+01 -8.95658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37239e+04 -1.50711e+04 -1.23381e+05 3.04041e+04 -9.29770e+04 Temperature Pressure (bar) Constr. rmsd 2.97781e+02 2.38440e+01 1.91065e-04 Writing checkpoint, step 169183425 at Tue Apr 7 14:37:38 2015 DD step 169184999 load imb.: force 23.4% Step Time Lambda 169185000 3383700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91624e+03 1.16418e+04 1.56222e+01 6.46809e+01 -8.95589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31980e+04 -1.48242e+04 -1.22943e+05 3.09266e+04 -9.20161e+04 Temperature Pressure (bar) Constr. rmsd 3.02899e+02 4.90017e+00 2.00589e-04 DD step 169189999 load imb.: force 22.9% Step Time Lambda 169190000 3383800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08704e+03 1.18066e+04 1.55689e+01 6.06097e+01 -8.95035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41821e+04 -1.50132e+04 -1.23729e+05 3.12139e+04 -9.25152e+04 Temperature Pressure (bar) Constr. rmsd 3.05712e+02 2.33865e+01 2.10158e-04 DD step 169194999 load imb.: force 21.2% Step Time Lambda 169195000 3383900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98227e+03 1.20202e+04 1.27581e+01 7.60789e+01 -8.90918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41643e+04 -1.50755e+04 -1.23240e+05 3.10825e+04 -9.21578e+04 Temperature Pressure (bar) Constr. rmsd 3.04425e+02 2.65358e+01 2.02205e-04 DD step 169199999 load imb.: force 20.9% Step Time Lambda 169200000 3384000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94473e+03 1.17919e+04 2.83191e+01 5.82290e+01 -8.84618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37478e+04 -1.50823e+04 -1.22469e+05 3.10342e+04 -9.14345e+04 Temperature Pressure (bar) Constr. rmsd 3.03952e+02 -1.07263e+02 2.01788e-04 DD step 169204999 load imb.: force 22.4% Step Time Lambda 169205000 3384100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85602e+03 1.17484e+04 1.79153e+01 4.66516e+01 -8.92625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39195e+04 -1.49078e+04 -1.23421e+05 3.09342e+04 -9.24866e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 4.63379e+01 2.03164e-04 DD step 169209999 load imb.: force 21.2% Step Time Lambda 169210000 3384200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05418e+03 1.20555e+04 2.80600e+01 8.42096e+01 -8.90771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46284e+04 -1.52443e+04 -1.23728e+05 3.08183e+04 -9.29096e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 4.41893e+01 1.85478e-04 DD step 169214999 load imb.: force 21.1% Step Time Lambda 169215000 3384300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97066e+03 1.19242e+04 3.44153e+01 6.14895e+01 -8.87061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39841e+04 -1.50489e+04 -1.22748e+05 3.06552e+04 -9.20930e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 -6.38579e+01 1.94558e-04 DD step 169219999 load imb.: force 21.5% Step Time Lambda 169220000 3384400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08475e+03 1.18423e+04 9.20205e+00 6.34481e+01 -8.92182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41408e+04 -1.50409e+04 -1.23400e+05 3.06911e+04 -9.27090e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 7.71523e+01 1.99426e-04 DD step 169224999 load imb.: force 27.1% Step Time Lambda 169225000 3384500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00215e+03 1.16983e+04 1.78314e+01 5.20940e+01 -8.90928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43271e+04 -1.49036e+04 -1.23553e+05 3.09646e+04 -9.25885e+04 Temperature Pressure (bar) Constr. rmsd 3.03271e+02 9.22372e+01 1.88745e-04 DD step 169229999 load imb.: force 24.8% Step Time Lambda 169230000 3384600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15255e+03 1.18095e+04 2.18475e+01 5.68435e+01 -8.93850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34338e+04 -1.50391e+04 -1.22817e+05 3.09740e+04 -9.18432e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 -2.26485e+01 2.04886e-04 DD step 169234999 load imb.: force 21.5% Step Time Lambda 169235000 3384700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88621e+03 1.21691e+04 1.22533e+01 3.87117e+01 -8.92239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.50604e+04 -1.23590e+05 3.07557e+04 -9.28347e+04 Temperature Pressure (bar) Constr. rmsd 3.01225e+02 7.43766e+01 1.95239e-04 DD step 169239999 load imb.: force 25.3% Step Time Lambda 169240000 3384800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01636e+03 1.19452e+04 3.53633e+01 4.13832e+01 -8.93299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37666e+04 -1.50125e+04 -1.23071e+05 3.11449e+04 -9.19258e+04 Temperature Pressure (bar) Constr. rmsd 3.05037e+02 5.83951e+01 2.00113e-04 DD step 169244999 load imb.: force 20.5% Step Time Lambda 169245000 3384900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17630e+03 1.19873e+04 2.73002e+01 4.98661e+01 -8.92908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38981e+04 -1.51834e+04 -1.23132e+05 3.04296e+04 -9.27020e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -2.74322e+01 1.88261e-04 DD step 169249999 load imb.: force 21.7% Step Time Lambda 169250000 3385000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15919e+03 1.18335e+04 1.30263e+01 4.11902e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36700e+04 -1.50382e+04 -1.22945e+05 3.07098e+04 -9.22348e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 -2.58020e+01 1.93905e-04 DD step 169254999 load imb.: force 20.7% Step Time Lambda 169255000 3385100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01418e+03 1.18621e+04 1.45096e+01 6.59088e+01 -8.94327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41471e+04 -1.50376e+04 -1.23661e+05 3.04053e+04 -9.32555e+04 Temperature Pressure (bar) Constr. rmsd 2.97792e+02 -3.07021e+01 1.92005e-04 DD step 169259999 load imb.: force 22.9% Step Time Lambda 169260000 3385200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00253e+03 1.20668e+04 1.78840e+01 6.61574e+01 -8.93412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36309e+04 -1.49971e+04 -1.22816e+05 3.08995e+04 -9.19163e+04 Temperature Pressure (bar) Constr. rmsd 3.02633e+02 -7.42132e+01 1.97054e-04 DD step 169264999 load imb.: force 19.1% Step Time Lambda 169265000 3385300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10049e+03 1.19416e+04 1.74520e+01 6.26174e+01 -8.88836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39092e+04 -1.50320e+04 -1.22703e+05 3.06222e+04 -9.20805e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 -1.10461e+02 2.11385e-04 DD step 169269999 load imb.: force 21.0% Step Time Lambda 169270000 3385400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08589e+03 1.18385e+04 2.12351e+01 6.82419e+01 -8.97887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35323e+04 -1.49348e+04 -1.23242e+05 3.06426e+04 -9.25995e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 1.78126e+01 1.87119e-04 DD step 169274999 load imb.: force 23.9% Step Time Lambda 169275000 3385500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18777e+03 1.19010e+04 1.88056e+01 4.62026e+01 -8.88909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40635e+04 -1.49585e+04 -1.22759e+05 3.07908e+04 -9.19683e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 -2.06473e+01 1.93098e-04 DD step 169279999 load imb.: force 21.5% Step Time Lambda 169280000 3385600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91618e+03 1.20072e+04 2.49633e+01 7.25281e+01 -8.94036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41498e+04 -1.50649e+04 -1.23597e+05 3.07011e+04 -9.28964e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 -8.60803e+01 2.06055e-04 DD step 169284999 load imb.: force 21.4% Step Time Lambda 169285000 3385700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12742e+03 1.19551e+04 3.00856e+01 4.85399e+01 -8.93570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35898e+04 -1.49657e+04 -1.22751e+05 3.05354e+04 -9.22159e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 9.78404e+00 1.91560e-04 DD step 169289999 load imb.: force 21.9% Step Time Lambda 169290000 3385800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27018e+03 1.21257e+04 2.93956e+01 8.26623e+01 -8.93736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35153e+04 -1.50662e+04 -1.22447e+05 3.08478e+04 -9.15993e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -4.20198e+01 2.13401e-04 DD step 169294999 load imb.: force 23.2% Step Time Lambda 169295000 3385900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96963e+03 1.19737e+04 7.64997e+00 7.21908e+01 -8.87047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36115e+04 -1.50017e+04 -1.22295e+05 3.06295e+04 -9.16652e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -7.79549e+01 1.97642e-04 DD step 169299999 load imb.: force 22.4% Step Time Lambda 169300000 3386000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95261e+03 1.19903e+04 2.20595e+01 4.32626e+01 -8.90604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42793e+04 -1.50190e+04 -1.23350e+05 3.10034e+04 -9.23470e+04 Temperature Pressure (bar) Constr. rmsd 3.03651e+02 4.95791e+01 2.06621e-04 DD step 169304999 load imb.: force 18.9% Step Time Lambda 169305000 3386100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93766e+03 1.16628e+04 2.66681e+01 5.99180e+01 -8.91193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32683e+04 -1.48671e+04 -1.22568e+05 3.06854e+04 -9.18822e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 -2.91032e+00 2.01818e-04 DD step 169309999 load imb.: force 22.1% Step Time Lambda 169310000 3386200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83728e+03 1.19442e+04 2.50062e+01 6.04786e+01 -8.94236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35814e+04 -1.48967e+04 -1.23035e+05 3.03814e+04 -9.26534e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 -4.27926e+01 1.98108e-04 DD step 169314999 load imb.: force 21.5% Step Time Lambda 169315000 3386300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88224e+03 1.17247e+04 2.41610e+01 6.02862e+01 -8.89313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35495e+04 -1.49085e+04 -1.22698e+05 3.07787e+04 -9.19191e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 1.51356e+01 2.07645e-04 DD step 169319999 load imb.: force 20.2% Step Time Lambda 169320000 3386400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15321e+03 1.17809e+04 2.03973e+01 6.15883e+01 -8.91135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44577e+04 -1.51927e+04 -1.23748e+05 3.07615e+04 -9.29863e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 -3.64820e+01 2.08284e-04 DD step 169324999 load imb.: force 21.9% Step Time Lambda 169325000 3386500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20497e+03 1.20612e+04 1.87561e+01 6.90388e+01 -8.96615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44703e+04 -1.52243e+04 -1.24002e+05 3.06671e+04 -9.33350e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -6.87367e+01 1.89842e-04 DD step 169329999 load imb.: force 25.6% Step Time Lambda 169330000 3386600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03993e+03 1.20928e+04 1.35106e+01 5.68633e+01 -8.91302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45838e+04 -1.50544e+04 -1.23565e+05 3.03939e+04 -9.31713e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 9.22900e+00 1.82298e-04 DD step 169334999 load imb.: force 18.1% Step Time Lambda 169335000 3386700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06575e+03 1.20002e+04 1.30357e+01 6.88578e+01 -8.94771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44365e+04 -1.50139e+04 -1.23780e+05 3.05984e+04 -9.31813e+04 Temperature Pressure (bar) Constr. rmsd 2.99684e+02 -5.39341e+01 2.03168e-04 DD step 169339999 load imb.: force 21.4% Step Time Lambda 169340000 3386800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27440e+03 1.19107e+04 2.04272e+01 6.50354e+01 -8.94335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39849e+04 -1.50625e+04 -1.23210e+05 3.06727e+04 -9.25377e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 6.12257e+01 2.03326e-04 DD step 169344999 load imb.: force 20.3% Step Time Lambda 169345000 3386900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06941e+03 1.17369e+04 2.68483e+01 6.78001e+01 -8.89227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37169e+04 -1.49442e+04 -1.22683e+05 3.02595e+04 -9.24234e+04 Temperature Pressure (bar) Constr. rmsd 2.96365e+02 7.50317e+01 1.97728e-04 DD step 169349999 load imb.: force 21.8% Step Time Lambda 169350000 3387000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32605e+03 1.19726e+04 2.08773e+01 4.43110e+01 -8.93082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40187e+04 -1.51685e+04 -1.23132e+05 3.07379e+04 -9.23937e+04 Temperature Pressure (bar) Constr. rmsd 3.01050e+02 5.32686e+00 2.05194e-04 DD step 169354999 load imb.: force 20.4% Step Time Lambda 169355000 3387100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03697e+03 1.19348e+04 3.57812e+01 4.39029e+01 -8.92987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38612e+04 -1.49647e+04 -1.23073e+05 3.07330e+04 -9.23401e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -1.13850e+02 2.02747e-04 DD step 169359999 load imb.: force 20.3% Step Time Lambda 169360000 3387200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13615e+03 1.18631e+04 2.41740e+01 4.75951e+01 -8.88578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38335e+04 -1.51175e+04 -1.22738e+05 3.06844e+04 -9.20533e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 -3.49165e+01 1.91316e-04 DD step 169364999 load imb.: force 21.5% Step Time Lambda 169365000 3387300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10809e+03 1.18209e+04 2.17479e+01 5.32081e+01 -8.91470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38501e+04 -1.49479e+04 -1.22941e+05 3.03307e+04 -9.26103e+04 Temperature Pressure (bar) Constr. rmsd 2.97062e+02 1.27885e+00 1.85582e-04 DD step 169369999 load imb.: force 20.6% Step Time Lambda 169370000 3387400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93204e+03 1.19332e+04 1.60098e+01 5.08940e+01 -8.97014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40124e+04 -1.49432e+04 -1.23725e+05 3.04037e+04 -9.33212e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 -4.24902e+01 1.89463e-04 DD step 169374999 load imb.: force 21.0% Step Time Lambda 169375000 3387500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93599e+03 1.19457e+04 1.78903e+01 3.40084e+01 -8.90753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41226e+04 -1.49899e+04 -1.23254e+05 3.11809e+04 -9.20733e+04 Temperature Pressure (bar) Constr. rmsd 3.05389e+02 -1.06070e+02 1.97541e-04 DD step 169379999 load imb.: force 20.4% Step Time Lambda 169380000 3387600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12912e+03 1.18801e+04 1.10967e+01 9.39865e+01 -8.91798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36420e+04 -1.51469e+04 -1.22854e+05 3.05825e+04 -9.22720e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 3.87751e+01 1.90632e-04 DD step 169384999 load imb.: force 22.5% Step Time Lambda 169385000 3387700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18250e+03 1.20446e+04 1.95283e+01 5.52690e+01 -8.94460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41761e+04 -1.52160e+04 -1.23536e+05 3.08419e+04 -9.26944e+04 Temperature Pressure (bar) Constr. rmsd 3.02068e+02 1.35588e+00 2.00822e-04 DD step 169389999 load imb.: force 26.3% Step Time Lambda 169390000 3387800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02955e+03 1.18499e+04 1.62529e+01 5.91332e+01 -8.90177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33483e+04 -1.50155e+04 -1.22427e+05 3.06052e+04 -9.18216e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 -3.58122e+01 1.93378e-04 DD step 169394999 load imb.: force 20.8% Step Time Lambda 169395000 3387900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20745e+03 1.18605e+04 1.12847e+01 6.04707e+01 -8.95601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33978e+04 -1.49115e+04 -1.22730e+05 3.05147e+04 -9.22150e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 5.66154e+01 1.92506e-04 DD step 169399999 load imb.: force 22.5% Step Time Lambda 169400000 3388000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05438e+03 1.20116e+04 2.01320e+01 7.19735e+01 -8.91343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45024e+04 -1.50415e+04 -1.23520e+05 3.07578e+04 -9.27622e+04 Temperature Pressure (bar) Constr. rmsd 3.01245e+02 4.87614e+01 1.87524e-04 DD step 169404999 load imb.: force 21.9% Step Time Lambda 169405000 3388100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12156e+03 1.18455e+04 2.67225e+01 4.85777e+01 -8.92877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38166e+04 -1.51440e+04 -1.23206e+05 3.05224e+04 -9.26834e+04 Temperature Pressure (bar) Constr. rmsd 2.98940e+02 4.66332e+01 1.89412e-04 DD step 169409999 load imb.: force 21.1% Step Time Lambda 169410000 3388200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06427e+03 1.18723e+04 2.29232e+01 6.90882e+01 -8.92334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42179e+04 -1.50611e+04 -1.23484e+05 3.07614e+04 -9.27224e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 4.51707e+01 2.02670e-04 DD step 169414999 load imb.: force 23.2% Step Time Lambda 169415000 3388300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00625e+03 1.18642e+04 2.22235e+01 5.39268e+01 -8.92123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43569e+04 -1.50618e+04 -1.23684e+05 3.04903e+04 -9.31941e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 -3.39148e+01 1.82047e-04 DD step 169419999 load imb.: force 22.1% Step Time Lambda 169420000 3388400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99781e+03 1.17857e+04 2.41088e+01 7.37975e+01 -8.85967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35996e+04 -1.49867e+04 -1.22302e+05 3.04782e+04 -9.18234e+04 Temperature Pressure (bar) Constr. rmsd 2.98506e+02 -2.58478e+01 2.12503e-04 DD step 169424999 load imb.: force 21.9% Step Time Lambda 169425000 3388500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09113e+03 1.19377e+04 1.31789e+01 6.09638e+01 -8.85795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40718e+04 -1.50853e+04 -1.22634e+05 3.06919e+04 -9.19417e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 -9.74976e+00 1.98305e-04 DD step 169429999 load imb.: force 21.1% Step Time Lambda 169430000 3388600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09978e+03 1.20347e+04 1.34238e+01 3.57420e+01 -8.97161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34361e+04 -1.50285e+04 -1.22997e+05 3.05955e+04 -9.24016e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 -1.17683e+02 1.91363e-04 DD step 169434999 load imb.: force 24.3% Step Time Lambda 169435000 3388700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95219e+03 1.19413e+04 2.85037e+01 6.11821e+01 -8.97633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39157e+04 -1.50738e+04 -1.23770e+05 3.04785e+04 -9.32912e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 3.47780e+01 2.11270e-04 DD step 169439999 load imb.: force 21.6% Step Time Lambda 169440000 3388800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15134e+03 1.18698e+04 1.99009e+01 5.70342e+01 -8.88543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40982e+04 -1.49712e+04 -1.22826e+05 3.09488e+04 -9.18769e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 7.96698e+01 2.04548e-04 DD step 169444999 load imb.: force 21.0% Step Time Lambda 169445000 3388900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07182e+03 1.17684e+04 2.34560e+01 6.19459e+01 -8.88573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36267e+04 -1.49477e+04 -1.22506e+05 3.07293e+04 -9.17769e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 -3.55707e+01 1.93739e-04 DD step 169449999 load imb.: force 25.7% Step Time Lambda 169450000 3389000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06949e+03 1.18556e+04 2.89622e+01 6.11678e+01 -8.91715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44178e+04 -1.50225e+04 -1.23596e+05 3.06142e+04 -9.29823e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 7.93419e+01 1.96561e-04 DD step 169454999 load imb.: force 21.2% Step Time Lambda 169455000 3389100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91678e+03 1.20509e+04 2.13771e+01 7.09739e+01 -8.93755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39170e+04 -1.50012e+04 -1.23234e+05 3.10199e+04 -9.22138e+04 Temperature Pressure (bar) Constr. rmsd 3.03812e+02 -3.19184e+01 2.02554e-04 DD step 169459999 load imb.: force 21.4% Step Time Lambda 169460000 3389200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01874e+03 1.21040e+04 1.75287e+01 5.61770e+01 -8.91017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42531e+04 -1.51192e+04 -1.23278e+05 3.04067e+04 -9.28710e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 -3.04571e+01 2.04163e-04 DD step 169464999 load imb.: force 20.7% Step Time Lambda 169465000 3389300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93621e+03 1.19149e+04 1.34282e+01 6.54723e+01 -8.95190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41134e+04 -1.49419e+04 -1.23644e+05 3.04723e+04 -9.31720e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 5.63019e+00 1.93961e-04 DD step 169469999 load imb.: force 21.5% Step Time Lambda 169470000 3389400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90765e+03 1.18835e+04 1.62216e+01 4.81857e+01 -8.95721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41263e+04 -1.50201e+04 -1.23863e+05 3.05829e+04 -9.32800e+04 Temperature Pressure (bar) Constr. rmsd 2.99532e+02 6.96068e+01 1.87948e-04 DD step 169474999 load imb.: force 22.0% Step Time Lambda 169475000 3389500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10898e+03 1.18947e+04 1.85391e+01 6.15170e+01 -8.96319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45418e+04 -1.49859e+04 -1.24076e+05 3.08608e+04 -9.32149e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 -2.05634e+01 1.98774e-04 DD step 169479999 load imb.: force 21.0% Step Time Lambda 169480000 3389600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16258e+03 1.20951e+04 1.22548e+01 5.93301e+01 -8.95953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40595e+04 -1.50558e+04 -1.23381e+05 3.03677e+04 -9.30136e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 -3.46114e+01 2.00669e-04 DD step 169484999 load imb.: force 18.8% Step Time Lambda 169485000 3389700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97640e+03 1.19799e+04 1.04556e+01 6.61903e+01 -8.92098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38457e+04 -1.51927e+04 -1.23215e+05 3.13218e+04 -9.18934e+04 Temperature Pressure (bar) Constr. rmsd 3.06769e+02 -2.11862e+01 2.06389e-04 DD step 169489999 load imb.: force 22.8% Step Time Lambda 169490000 3389800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00761e+03 1.17590e+04 1.73780e+01 5.77031e+01 -8.91166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30663e+04 -1.48744e+04 -1.22216e+05 3.02161e+04 -9.19996e+04 Temperature Pressure (bar) Constr. rmsd 2.95939e+02 -4.75039e+01 1.94118e-04 DD step 169494999 load imb.: force 22.6% Step Time Lambda 169495000 3389900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02579e+03 1.17972e+04 1.20359e+01 4.69875e+01 -8.92951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36465e+04 -1.48441e+04 -1.22904e+05 3.06236e+04 -9.22800e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 2.01314e+01 1.98138e-04 DD step 169499999 load imb.: force 19.5% Step Time Lambda 169500000 3390000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03498e+03 1.17721e+04 3.48111e+01 6.19778e+01 -8.95409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34495e+04 -1.50275e+04 -1.23114e+05 3.04998e+04 -9.26143e+04 Temperature Pressure (bar) Constr. rmsd 2.98718e+02 -3.45711e+01 2.00938e-04 DD step 169504999 load imb.: force 23.7% Step Time Lambda 169505000 3390100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14504e+03 1.20646e+04 2.13101e+01 6.38900e+01 -8.94210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36926e+04 -1.51209e+04 -1.22940e+05 3.09497e+04 -9.19899e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 -1.21102e+02 2.08490e-04 DD step 169509999 load imb.: force 20.1% Step Time Lambda 169510000 3390200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91852e+03 1.17508e+04 2.05989e+01 6.93410e+01 -8.91909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41186e+04 -1.49887e+04 -1.23539e+05 3.14217e+04 -9.21172e+04 Temperature Pressure (bar) Constr. rmsd 3.07747e+02 2.50872e+01 1.93927e-04 DD step 169514999 load imb.: force 21.0% Step Time Lambda 169515000 3390300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05411e+03 1.18275e+04 1.96426e+01 8.18668e+01 -8.97999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36142e+04 -1.49960e+04 -1.23427e+05 3.11971e+04 -9.22298e+04 Temperature Pressure (bar) Constr. rmsd 3.05548e+02 -4.90755e+01 1.99542e-04 DD step 169519999 load imb.: force 23.0% Step Time Lambda 169520000 3390400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10671e+03 1.19968e+04 1.36338e+01 7.30248e+01 -8.89886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38590e+04 -1.49416e+04 -1.22599e+05 3.04788e+04 -9.21201e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 -2.59541e+01 2.00468e-04 DD step 169524999 load imb.: force 22.7% Step Time Lambda 169525000 3390500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04859e+03 1.17903e+04 1.92578e+01 3.95664e+01 -8.92938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41188e+04 -1.49338e+04 -1.23449e+05 3.06242e+04 -9.28245e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 8.58748e+00 1.93426e-04 DD step 169529999 load imb.: force 26.9% Step Time Lambda 169530000 3390600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18206e+03 1.20494e+04 8.00934e+00 5.93466e+01 -8.91072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44346e+04 -1.51558e+04 -1.23399e+05 3.07494e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 2.61432e+01 1.94088e-04 DD step 169534999 load imb.: force 19.7% Step Time Lambda 169535000 3390700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11654e+03 1.19194e+04 1.39628e+01 4.00203e+01 -8.89963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42529e+04 -1.51194e+04 -1.23279e+05 3.08287e+04 -9.24499e+04 Temperature Pressure (bar) Constr. rmsd 3.01940e+02 -6.14585e+01 1.93410e-04 DD step 169539999 load imb.: force 21.9% Step Time Lambda 169540000 3390800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06660e+03 1.18994e+04 7.46731e+00 5.20358e+01 -8.96906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38681e+04 -1.52117e+04 -1.23745e+05 3.07502e+04 -9.29947e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -9.66971e+01 1.96944e-04 DD step 169544999 load imb.: force 23.9% Step Time Lambda 169545000 3390900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15590e+03 1.17689e+04 1.65606e+01 5.22836e+01 -8.94335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33160e+04 -1.50541e+04 -1.22810e+05 3.11471e+04 -9.16629e+04 Temperature Pressure (bar) Constr. rmsd 3.05058e+02 3.18245e+00 1.96958e-04 DD step 169549999 load imb.: force 21.7% Step Time Lambda 169550000 3391000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04476e+03 1.19507e+04 2.60365e+01 4.33284e+01 -8.89269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42728e+04 -1.50767e+04 -1.23212e+05 3.09910e+04 -9.22206e+04 Temperature Pressure (bar) Constr. rmsd 3.03529e+02 1.15548e+02 1.99046e-04 DD step 169554999 load imb.: force 20.2% Step Time Lambda 169555000 3391100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97350e+03 1.19548e+04 1.57897e+01 7.20210e+01 -8.90398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39736e+04 -1.49285e+04 -1.22926e+05 3.01741e+04 -9.27516e+04 Temperature Pressure (bar) Constr. rmsd 2.95529e+02 -5.31207e+01 2.04809e-04 DD step 169559999 load imb.: force 20.7% Step Time Lambda 169560000 3391200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15634e+03 1.19132e+04 3.02953e+01 7.26845e+01 -8.99728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40613e+04 -1.50963e+04 -1.23958e+05 3.06480e+04 -9.33099e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 3.69920e+01 2.04361e-04 DD step 169564999 load imb.: force 25.3% Step Time Lambda 169565000 3391300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00015e+03 1.19477e+04 3.58173e+01 4.73415e+01 -8.93155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39047e+04 -1.49363e+04 -1.23125e+05 2.99974e+04 -9.31280e+04 Temperature Pressure (bar) Constr. rmsd 2.93798e+02 4.48290e+00 2.01200e-04 DD step 169569999 load imb.: force 24.0% Step Time Lambda 169570000 3391400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94565e+03 1.16522e+04 2.92587e+01 5.99504e+01 -8.95391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38606e+04 -1.48898e+04 -1.23602e+05 3.03973e+04 -9.32051e+04 Temperature Pressure (bar) Constr. rmsd 2.97714e+02 1.91010e+01 1.94027e-04 DD step 169574999 load imb.: force 23.2% Step Time Lambda 169575000 3391500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16559e+03 1.18980e+04 2.25630e+01 7.60158e+01 -8.93100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32455e+04 -1.49711e+04 -1.22364e+05 3.02232e+04 -9.21412e+04 Temperature Pressure (bar) Constr. rmsd 2.96009e+02 -2.31454e+01 1.87944e-04 DD step 169579999 load imb.: force 19.2% Step Time Lambda 169580000 3391600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20986e+03 1.18170e+04 2.01470e+01 5.64550e+01 -8.99884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35980e+04 -1.49376e+04 -1.23421e+05 3.05483e+04 -9.28722e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 -7.13471e+01 1.86579e-04 DD step 169584999 load imb.: force 22.7% Step Time Lambda 169585000 3391700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29940e+03 1.21522e+04 2.58282e+01 5.03844e+01 -8.94055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38834e+04 -1.49794e+04 -1.22740e+05 3.05510e+04 -9.21895e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -2.21193e+01 2.05476e-04 DD step 169589999 load imb.: force 22.7% Step Time Lambda 169590000 3391800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36962e+03 1.17026e+04 1.50513e+01 5.14895e+01 -8.92865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43732e+04 -1.50113e+04 -1.23532e+05 3.03254e+04 -9.32068e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 7.26744e+01 1.97080e-04 DD step 169594999 load imb.: force 22.5% Step Time Lambda 169595000 3391900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13049e+03 1.18761e+04 1.50452e+01 6.24992e+01 -8.90998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41515e+04 -1.50141e+04 -1.23181e+05 3.07854e+04 -9.23958e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 1.03925e+02 2.01818e-04 DD step 169599999 load imb.: force 20.5% Step Time Lambda 169600000 3392000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01979e+03 1.21446e+04 1.11726e+01 6.88940e+01 -8.93980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39982e+04 -1.51742e+04 -1.23326e+05 3.02188e+04 -9.31072e+04 Temperature Pressure (bar) Constr. rmsd 2.95966e+02 -1.10843e+02 2.01332e-04 DD step 169604999 load imb.: force 18.6% Step Time Lambda 169605000 3392100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05692e+03 1.19882e+04 9.20624e+00 5.58957e+01 -8.94730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39426e+04 -1.50353e+04 -1.23341e+05 3.11450e+04 -9.21956e+04 Temperature Pressure (bar) Constr. rmsd 3.05038e+02 -6.23358e+01 2.04698e-04 DD step 169609999 load imb.: force 22.2% Step Time Lambda 169610000 3392200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91245e+03 1.18758e+04 1.75726e+01 5.90494e+01 -8.96073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39818e+04 -1.51142e+04 -1.23838e+05 3.12920e+04 -9.25464e+04 Temperature Pressure (bar) Constr. rmsd 3.06477e+02 2.88013e+01 2.05990e-04 DD step 169614999 load imb.: force 20.8% Step Time Lambda 169615000 3392300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24337e+03 1.19956e+04 1.19929e+01 6.42719e+01 -8.90358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40667e+04 -1.50552e+04 -1.22842e+05 3.01914e+04 -9.26510e+04 Temperature Pressure (bar) Constr. rmsd 2.95698e+02 -3.43400e+01 1.87401e-04 DD step 169619999 load imb.: force 20.7% Step Time Lambda 169620000 3392400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05849e+03 1.19002e+04 2.10203e+01 7.64766e+01 -8.90128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40550e+04 -1.50321e+04 -1.23044e+05 3.04930e+04 -9.25507e+04 Temperature Pressure (bar) Constr. rmsd 2.98652e+02 -2.14267e+01 1.91615e-04 DD step 169624999 load imb.: force 21.4% Step Time Lambda 169625000 3392500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03402e+03 1.17890e+04 2.00078e+01 6.76365e+01 -8.91665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40632e+04 -1.51285e+04 -1.23447e+05 3.09410e+04 -9.25065e+04 Temperature Pressure (bar) Constr. rmsd 3.03039e+02 -5.91070e+01 1.96561e-04 DD step 169629999 load imb.: force 21.9% Step Time Lambda 169630000 3392600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99070e+03 1.19061e+04 1.14765e+01 6.18380e+01 -8.94356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44189e+04 -1.49462e+04 -1.23831e+05 3.01975e+04 -9.36332e+04 Temperature Pressure (bar) Constr. rmsd 2.95758e+02 4.55539e+01 2.00275e-04 DD step 169634999 load imb.: force 20.5% Step Time Lambda 169635000 3392700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06673e+03 1.20148e+04 1.83321e+01 6.91533e+01 -8.94568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40989e+04 -1.52607e+04 -1.23647e+05 3.05909e+04 -9.30566e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -5.44061e+01 1.99028e-04 DD step 169639999 load imb.: force 24.3% Step Time Lambda 169640000 3392800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12098e+03 1.16424e+04 2.77639e+01 7.78594e+01 -8.91839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36260e+04 -1.49898e+04 -1.22931e+05 3.05746e+04 -9.23562e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 2.44233e+01 1.93502e-04 Writing checkpoint, step 169641500 at Tue Apr 7 14:52:38 2015 DD step 169644999 load imb.: force 21.1% Step Time Lambda 169645000 3392900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06215e+03 1.19955e+04 1.45747e+01 6.40573e+01 -8.88141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44012e+04 -1.51037e+04 -1.23183e+05 3.08556e+04 -9.23271e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 7.47400e+01 1.92135e-04 DD step 169649999 load imb.: force 21.9% Step Time Lambda 169650000 3393000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92516e+03 1.20498e+04 9.29548e+00 5.31900e+01 -8.90480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43894e+04 -1.50159e+04 -1.23416e+05 3.03147e+04 -9.31012e+04 Temperature Pressure (bar) Constr. rmsd 2.96905e+02 -4.95299e+01 1.98707e-04 DD step 169654999 load imb.: force 23.3% Step Time Lambda 169655000 3393100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86664e+03 1.18448e+04 7.61408e+00 5.18634e+01 -8.93159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33676e+04 -1.47278e+04 -1.22640e+05 3.06484e+04 -9.19919e+04 Temperature Pressure (bar) Constr. rmsd 3.00174e+02 -1.06806e+02 1.96195e-04 DD step 169659999 load imb.: force 21.1% Step Time Lambda 169660000 3393200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21487e+03 1.17706e+04 1.69548e+01 6.61766e+01 -8.92871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34848e+04 -1.49768e+04 -1.22680e+05 3.06234e+04 -9.20567e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 3.55788e+01 2.03447e-04 DD step 169664999 load imb.: force 20.2% Step Time Lambda 169665000 3393300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09037e+03 1.17832e+04 1.53720e+01 6.06409e+01 -8.91329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38111e+04 -1.49725e+04 -1.22967e+05 3.03174e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 -3.25477e+01 1.99383e-04 DD step 169669999 load imb.: force 21.2% Step Time Lambda 169670000 3393400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00710e+03 1.21131e+04 1.18823e+01 5.91281e+01 -8.87089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44916e+04 -1.51258e+04 -1.23135e+05 3.09051e+04 -9.22300e+04 Temperature Pressure (bar) Constr. rmsd 3.02688e+02 4.93775e+01 1.90800e-04 DD step 169674999 load imb.: force 23.8% Step Time Lambda 169675000 3393500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12841e+03 1.18628e+04 1.82902e+01 7.49655e+01 -8.90906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34586e+04 -1.48726e+04 -1.22337e+05 3.09903e+04 -9.13470e+04 Temperature Pressure (bar) Constr. rmsd 3.03523e+02 -4.03927e+01 1.99142e-04 DD step 169679999 load imb.: force 19.7% Step Time Lambda 169680000 3393600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94973e+03 1.16491e+04 1.03593e+01 5.88653e+01 -8.95088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34680e+04 -1.48639e+04 -1.23173e+05 3.03393e+04 -9.28332e+04 Temperature Pressure (bar) Constr. rmsd 2.97146e+02 5.31276e+01 1.96890e-04 DD step 169684999 load imb.: force 21.4% Step Time Lambda 169685000 3393700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09338e+03 1.20188e+04 1.40909e+01 6.42451e+01 -8.88010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42391e+04 -1.50212e+04 -1.22871e+05 3.06750e+04 -9.21958e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -7.22321e+00 1.92103e-04 DD step 169689999 load imb.: force 21.1% Step Time Lambda 169690000 3393800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96258e+03 1.20870e+04 2.41862e+01 5.99997e+01 -8.92156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41563e+04 -1.49255e+04 -1.23164e+05 3.13444e+04 -9.18193e+04 Temperature Pressure (bar) Constr. rmsd 3.06991e+02 -2.20824e+01 1.98658e-04 DD step 169694999 load imb.: force 20.4% Step Time Lambda 169695000 3393900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25509e+03 1.19919e+04 1.83440e+01 7.30006e+01 -8.92033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39843e+04 -1.50614e+04 -1.22911e+05 3.05785e+04 -9.23320e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -2.97375e+01 1.97887e-04 DD step 169699999 load imb.: force 21.9% Step Time Lambda 169700000 3394000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12943e+03 1.18321e+04 1.34155e+01 4.30072e+01 -8.94793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38634e+04 -1.50458e+04 -1.23371e+05 3.11230e+04 -9.22476e+04 Temperature Pressure (bar) Constr. rmsd 3.04822e+02 3.75276e+01 2.04538e-04 DD step 169704999 load imb.: force 22.1% Step Time Lambda 169705000 3394100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00381e+03 1.20625e+04 1.78241e+01 6.49370e+01 -8.91118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46609e+04 -1.51283e+04 -1.23752e+05 3.04658e+04 -9.32861e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 -2.13825e+01 1.90287e-04 DD step 169709999 load imb.: force 21.7% Step Time Lambda 169710000 3394200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21991e+03 1.19999e+04 1.85679e+01 3.86806e+01 -8.94309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34455e+04 -1.51466e+04 -1.22746e+05 3.08342e+04 -9.19118e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 -2.33581e+01 2.03622e-04 DD step 169714999 load imb.: force 20.8% Step Time Lambda 169715000 3394300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10848e+03 1.18497e+04 3.43707e+01 4.59338e+01 -8.96037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37184e+04 -1.50239e+04 -1.23307e+05 3.00428e+04 -9.32646e+04 Temperature Pressure (bar) Constr. rmsd 2.94243e+02 2.44931e+01 1.81286e-04 DD step 169719999 load imb.: force 21.0% Step Time Lambda 169720000 3394400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99393e+03 1.18284e+04 8.64099e+00 5.17453e+01 -8.90580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40985e+04 -1.49368e+04 -1.23211e+05 3.09217e+04 -9.22889e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 2.09059e+01 2.13762e-04 DD step 169724999 load imb.: force 22.2% Step Time Lambda 169725000 3394500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06424e+03 1.20501e+04 1.62666e+01 9.56649e+01 -8.95189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46013e+04 -1.51581e+04 -1.24052e+05 3.05433e+04 -9.35088e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 1.06583e+01 1.95150e-04 DD step 169729999 load imb.: force 20.2% Step Time Lambda 169730000 3394600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09304e+03 1.18791e+04 1.87668e+01 6.31134e+01 -8.92667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37433e+04 -1.49724e+04 -1.22928e+05 3.07968e+04 -9.21316e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 6.14040e+01 2.16398e-04 DD step 169734999 load imb.: force 23.0% Step Time Lambda 169735000 3394700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94744e+03 1.20519e+04 2.37951e+01 7.01828e+01 -8.88316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41981e+04 -1.49678e+04 -1.22904e+05 3.04449e+04 -9.24592e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 -4.66118e+01 2.00230e-04 DD step 169739999 load imb.: force 19.9% Step Time Lambda 169740000 3394800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15909e+03 1.18379e+04 1.52627e+01 4.90406e+01 -8.93775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39319e+04 -1.49591e+04 -1.23207e+05 3.01513e+04 -9.30558e+04 Temperature Pressure (bar) Constr. rmsd 2.95305e+02 7.11038e+01 1.94194e-04 DD step 169744999 load imb.: force 20.4% Step Time Lambda 169745000 3394900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94860e+03 1.19200e+04 1.48550e+01 7.09987e+01 -8.85627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41983e+04 -1.49088e+04 -1.22715e+05 3.06865e+04 -9.20288e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 5.53446e+01 1.95771e-04 DD step 169749999 load imb.: force 22.0% Step Time Lambda 169750000 3395000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98537e+03 1.21319e+04 1.14693e+01 6.33042e+01 -8.94371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39889e+04 -1.51309e+04 -1.23365e+05 3.05331e+04 -9.28317e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 -5.36929e+01 1.93093e-04 DD step 169754999 load imb.: force 20.6% Step Time Lambda 169755000 3395100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08651e+03 1.19908e+04 1.34239e+01 5.79417e+01 -8.91884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44260e+04 -1.49976e+04 -1.23463e+05 3.05331e+04 -9.29302e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 9.89982e+01 1.90728e-04 DD step 169759999 load imb.: force 21.6% Step Time Lambda 169760000 3395200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10560e+03 1.18081e+04 9.91529e+00 7.17711e+01 -8.95340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35901e+04 -1.48748e+04 -1.23004e+05 3.10177e+04 -9.19858e+04 Temperature Pressure (bar) Constr. rmsd 3.03791e+02 8.47221e+01 2.04893e-04 DD step 169764999 load imb.: force 20.6% Step Time Lambda 169765000 3395300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05598e+03 1.20185e+04 1.95587e+01 5.38274e+01 -8.88547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38880e+04 -1.50165e+04 -1.22611e+05 3.05821e+04 -9.20292e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 7.43462e+01 1.99605e-04 DD step 169769999 load imb.: force 22.7% Step Time Lambda 169770000 3395400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17567e+03 1.19544e+04 1.73207e+01 5.96987e+01 -8.93710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37825e+04 -1.49531e+04 -1.22900e+05 3.03925e+04 -9.25070e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 2.89254e+01 2.01296e-04 DD step 169774999 load imb.: force 20.6% Step Time Lambda 169775000 3395500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00673e+03 1.17167e+04 1.14463e+01 6.16721e+01 -8.94101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33348e+04 -1.50671e+04 -1.23015e+05 3.04938e+04 -9.25216e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -7.55639e+01 2.04141e-04 DD step 169779999 load imb.: force 22.4% Step Time Lambda 169780000 3395600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96058e+03 1.18555e+04 1.67454e+01 6.42153e+01 -8.93440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34008e+04 -1.49028e+04 -1.22751e+05 3.06503e+04 -9.21002e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 1.78187e+01 1.96288e-04 DD step 169784999 load imb.: force 21.4% Step Time Lambda 169785000 3395700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96735e+03 1.21215e+04 2.62667e+01 5.24884e+01 -8.84126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42604e+04 -1.49952e+04 -1.22501e+05 3.09958e+04 -9.15048e+04 Temperature Pressure (bar) Constr. rmsd 3.03576e+02 2.98636e+01 2.04130e-04 DD step 169789999 load imb.: force 26.0% Step Time Lambda 169790000 3395800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99744e+03 1.19825e+04 1.51960e+01 6.67662e+01 -8.94062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42219e+04 -1.50584e+04 -1.23625e+05 3.04801e+04 -9.31445e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 1.41943e+01 1.99793e-04 DD step 169794999 load imb.: force 20.6% Step Time Lambda 169795000 3395900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96680e+03 1.19684e+04 1.82349e+01 6.02352e+01 -8.94832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45077e+04 -1.50770e+04 -1.24054e+05 3.05495e+04 -9.35049e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 6.70991e+01 1.94306e-04 DD step 169799999 load imb.: force 23.5% Step Time Lambda 169800000 3396000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05429e+03 1.17867e+04 1.75811e+01 5.27350e+01 -8.93940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35784e+04 -1.51827e+04 -1.23244e+05 3.09097e+04 -9.23341e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 -1.83436e+01 1.96655e-04 DD step 169804999 load imb.: force 22.9% Step Time Lambda 169805000 3396100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07081e+03 1.20166e+04 1.03155e+01 6.09438e+01 -8.93200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43330e+04 -1.51887e+04 -1.23683e+05 3.05930e+04 -9.30900e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -6.27898e+01 1.91528e-04 DD step 169809999 load imb.: force 20.2% Step Time Lambda 169810000 3396200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83504e+03 1.19887e+04 1.60607e+01 5.81901e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41808e+04 -1.49543e+04 -1.23492e+05 3.06984e+04 -9.27938e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 8.44774e+01 2.05153e-04 DD step 169814999 load imb.: force 23.1% Step Time Lambda 169815000 3396300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93257e+03 1.20005e+04 2.56801e+01 4.52844e+01 -8.92014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34650e+04 -1.49058e+04 -1.22568e+05 3.07546e+04 -9.18136e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 -1.34490e+02 1.98484e-04 DD step 169819999 load imb.: force 19.7% Step Time Lambda 169820000 3396400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01612e+03 1.21131e+04 1.55903e+01 6.07500e+01 -9.00958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40630e+04 -1.50403e+04 -1.23994e+05 3.07889e+04 -9.32047e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 2.70741e+01 2.00382e-04 DD step 169824999 load imb.: force 21.9% Step Time Lambda 169825000 3396500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13017e+03 1.19586e+04 1.20395e+01 6.14910e+01 -8.90511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44232e+04 -1.51396e+04 -1.23452e+05 3.05244e+04 -9.29272e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 2.07662e+01 1.98543e-04 DD step 169829999 load imb.: force 19.7% Step Time Lambda 169830000 3396600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93069e+03 1.19862e+04 2.51191e+01 7.12082e+01 -8.94445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44729e+04 -1.50969e+04 -1.24001e+05 3.07142e+04 -9.32868e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 9.45477e+01 2.03812e-04 DD step 169834999 load imb.: force 24.2% Step Time Lambda 169835000 3396700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92090e+03 1.18048e+04 1.74826e+01 4.97278e+01 -8.87189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.50593e+04 -1.23663e+05 3.05556e+04 -9.31071e+04 Temperature Pressure (bar) Constr. rmsd 2.99265e+02 7.74430e+01 1.96827e-04 DD step 169839999 load imb.: force 20.5% Step Time Lambda 169840000 3396800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84815e+03 1.19340e+04 8.82972e+00 6.10659e+01 -8.93682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43796e+04 -1.49898e+04 -1.23886e+05 3.04488e+04 -9.34367e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 4.35672e+01 1.88833e-04 DD step 169844999 load imb.: force 19.6% Step Time Lambda 169845000 3396900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19751e+03 1.17305e+04 1.30359e+01 8.93867e+01 -8.97582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35397e+04 -1.50783e+04 -1.23346e+05 3.07150e+04 -9.26308e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 -6.96666e+01 1.97778e-04 DD step 169849999 load imb.: force 21.8% Step Time Lambda 169850000 3397000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06478e+03 1.18426e+04 1.81680e+01 6.46911e+01 -8.86980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43605e+04 -1.49862e+04 -1.23055e+05 3.12201e+04 -9.18345e+04 Temperature Pressure (bar) Constr. rmsd 3.05773e+02 9.11597e+01 2.00188e-04 DD step 169854999 load imb.: force 25.2% Step Time Lambda 169855000 3397100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22639e+03 1.19351e+04 2.72869e+01 6.91730e+01 -8.91937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40376e+04 -1.50944e+04 -1.23068e+05 3.06621e+04 -9.24056e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 -1.55238e+02 2.00148e-04 DD step 169859999 load imb.: force 21.4% Step Time Lambda 169860000 3397200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14362e+03 1.20316e+04 1.31480e+01 5.45231e+01 -8.99663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41417e+04 -1.50369e+04 -1.23902e+05 3.09921e+04 -9.29099e+04 Temperature Pressure (bar) Constr. rmsd 3.03540e+02 2.64756e+01 2.12590e-04 DD step 169864999 load imb.: force 18.8% Step Time Lambda 169865000 3397300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23101e+03 1.20305e+04 1.63457e+01 6.87373e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42006e+04 -1.52489e+04 -1.23461e+05 3.06643e+04 -9.27964e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 -7.14854e+01 1.92642e-04 DD step 169869999 load imb.: force 21.1% Step Time Lambda 169870000 3397400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12023e+03 1.23119e+04 1.32897e+01 5.54691e+01 -8.93760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37199e+04 -1.50178e+04 -1.22613e+05 3.06057e+04 -9.20070e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 -1.98984e+01 1.99661e-04 DD step 169874999 load imb.: force 21.9% Step Time Lambda 169875000 3397500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14263e+03 1.22513e+04 2.12636e+01 6.81840e+01 -8.88967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44156e+04 -1.51269e+04 -1.22956e+05 3.05440e+04 -9.24119e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 -7.33167e+01 1.94941e-04 DD step 169879999 load imb.: force 20.0% Step Time Lambda 169880000 3397600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06475e+03 1.19329e+04 2.40177e+01 8.50027e+01 -8.90821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44173e+04 -1.50748e+04 -1.23468e+05 3.02199e+04 -9.32476e+04 Temperature Pressure (bar) Constr. rmsd 2.95977e+02 6.01582e+01 1.86950e-04 DD step 169884999 load imb.: force 20.2% Step Time Lambda 169885000 3397700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13415e+03 1.18339e+04 1.92479e+01 4.48227e+01 -8.95797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36483e+04 -1.49259e+04 -1.23122e+05 3.11236e+04 -9.19982e+04 Temperature Pressure (bar) Constr. rmsd 3.04828e+02 -3.37322e+01 1.88614e-04 DD step 169889999 load imb.: force 21.7% Step Time Lambda 169890000 3397800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03969e+03 1.19340e+04 2.02988e+01 7.68422e+01 -8.94733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41129e+04 -1.50623e+04 -1.23578e+05 3.10505e+04 -9.25271e+04 Temperature Pressure (bar) Constr. rmsd 3.04112e+02 4.52100e+01 1.97801e-04 DD step 169894999 load imb.: force 20.1% Step Time Lambda 169895000 3397900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09495e+03 1.17250e+04 2.36395e+01 5.26906e+01 -8.90591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33275e+04 -1.50137e+04 -1.22504e+05 3.05789e+04 -9.19251e+04 Temperature Pressure (bar) Constr. rmsd 2.99493e+02 7.70135e+00 1.95973e-04 DD step 169899999 load imb.: force 23.4% Step Time Lambda 169900000 3398000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.20020e+04 2.40488e+01 5.92733e+01 -8.92597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38519e+04 -1.50132e+04 -1.23055e+05 3.06574e+04 -9.23975e+04 Temperature Pressure (bar) Constr. rmsd 3.00262e+02 -7.32601e+01 1.91647e-04 DD step 169904999 load imb.: force 24.8% Step Time Lambda 169905000 3398100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03731e+03 1.20705e+04 1.99240e+01 6.05757e+01 -8.91508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49627e+04 -1.51957e+04 -1.24121e+05 3.13370e+04 -9.27839e+04 Temperature Pressure (bar) Constr. rmsd 3.06918e+02 1.00147e+02 1.90081e-04 DD step 169909999 load imb.: force 20.2% Step Time Lambda 169910000 3398200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10240e+03 1.17322e+04 1.21110e+01 6.08698e+01 -8.93961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38195e+04 -1.49807e+04 -1.23289e+05 3.02664e+04 -9.30224e+04 Temperature Pressure (bar) Constr. rmsd 2.96432e+02 -1.97216e+01 1.94386e-04 DD step 169914999 load imb.: force 20.4% Step Time Lambda 169915000 3398300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03567e+03 1.17290e+04 2.02210e+01 6.38959e+01 -8.92332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30951e+04 -1.49000e+04 -1.22380e+05 3.02364e+04 -9.21431e+04 Temperature Pressure (bar) Constr. rmsd 2.96139e+02 1.01317e+02 2.04992e-04 DD step 169919999 load imb.: force 21.4% Step Time Lambda 169920000 3398400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16181e+03 1.18061e+04 1.33940e+01 5.33657e+01 -8.96439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40651e+04 -1.50581e+04 -1.23732e+05 3.08163e+04 -9.29161e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -5.76481e+01 1.93048e-04 DD step 169924999 load imb.: force 20.8% Step Time Lambda 169925000 3398500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09041e+03 1.18806e+04 1.56159e+01 6.68734e+01 -8.96889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38646e+04 -1.49937e+04 -1.23494e+05 3.08443e+04 -9.26493e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 -3.83717e+01 2.01133e-04 DD step 169929999 load imb.: force 22.0% Step Time Lambda 169930000 3398600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99220e+03 1.19553e+04 2.16772e+01 5.52160e+01 -8.96148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44830e+04 -1.51287e+04 -1.24202e+05 3.06935e+04 -9.35086e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -4.23312e+01 1.95154e-04 DD step 169934999 load imb.: force 22.7% Step Time Lambda 169935000 3398700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05300e+03 1.18769e+04 1.99941e+01 4.69099e+01 -8.91378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38331e+04 -1.50590e+04 -1.23033e+05 3.08951e+04 -9.21381e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 -6.26274e+01 1.93744e-04 DD step 169939999 load imb.: force 23.6% Step Time Lambda 169940000 3398800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89842e+03 1.17201e+04 1.25621e+01 5.26826e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43824e+04 -1.49758e+04 -1.24091e+05 3.05318e+04 -9.35591e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 -3.16802e+01 1.84526e-04 DD step 169944999 load imb.: force 21.8% Step Time Lambda 169945000 3398900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97369e+03 1.18579e+04 1.62040e+01 5.15787e+01 -8.97991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41924e+04 -1.50968e+04 -1.24189e+05 3.07258e+04 -9.34632e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 -1.80728e+01 2.01551e-04 DD step 169949999 load imb.: force 21.7% Step Time Lambda 169950000 3399000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06317e+03 1.17163e+04 1.49127e+01 7.51216e+01 -8.89220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37710e+04 -1.49573e+04 -1.22781e+05 3.08383e+04 -9.19425e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 2.77303e+01 1.87656e-04 DD step 169954999 load imb.: force 24.4% Step Time Lambda 169955000 3399100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89694e+03 1.19344e+04 1.60401e+01 5.64059e+01 -8.88981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38369e+04 -1.48711e+04 -1.22702e+05 3.04376e+04 -9.22647e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 -4.50774e+01 1.96938e-04 DD step 169959999 load imb.: force 21.0% Step Time Lambda 169960000 3399200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21591e+03 1.18341e+04 1.71515e+01 6.40408e+01 -8.94459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36182e+04 -1.51062e+04 -1.23039e+05 3.04419e+04 -9.25972e+04 Temperature Pressure (bar) Constr. rmsd 2.98151e+02 -5.08488e+01 1.96382e-04 DD step 169964999 load imb.: force 25.8% Step Time Lambda 169965000 3399300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22808e+03 1.20583e+04 2.28896e+01 6.41285e+01 -8.96412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40576e+04 -1.51079e+04 -1.23433e+05 3.06269e+04 -9.28064e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 1.84143e+01 1.91688e-04 DD step 169969999 load imb.: force 20.8% Step Time Lambda 169970000 3399400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09147e+03 1.17767e+04 7.18018e+00 4.61234e+01 -8.94059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37295e+04 -1.48959e+04 -1.23110e+05 3.04877e+04 -9.26221e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 -3.47256e+01 1.95857e-04 DD step 169974999 load imb.: force 21.3% Step Time Lambda 169975000 3399500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04430e+03 1.17477e+04 2.02883e+01 4.92825e+01 -8.93672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39604e+04 -1.49631e+04 -1.23429e+05 3.06976e+04 -9.27316e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 2.10519e+01 1.85934e-04 DD step 169979999 load imb.: force 20.2% Step Time Lambda 169980000 3399600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12587e+03 1.19155e+04 1.17767e+01 5.42590e+01 -8.93311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43529e+04 -1.50708e+04 -1.23647e+05 3.06762e+04 -9.29711e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 -2.32168e+01 1.84260e-04 DD step 169984999 load imb.: force 20.3% Step Time Lambda 169985000 3399700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11420e+03 1.18820e+04 2.55956e+01 6.46223e+01 -8.91521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41174e+04 -1.49761e+04 -1.23159e+05 3.05725e+04 -9.25868e+04 Temperature Pressure (bar) Constr. rmsd 2.99430e+02 -3.38611e+01 2.01961e-04 DD step 169989999 load imb.: force 23.4% Step Time Lambda 169990000 3399800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91216e+03 1.18144e+04 1.46759e+01 5.16773e+01 -8.94883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40185e+04 -1.48697e+04 -1.23584e+05 3.04806e+04 -9.31030e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 2.48797e+00 1.98373e-04 DD step 169994999 load imb.: force 18.3% Step Time Lambda 169995000 3399900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20604e+03 1.18863e+04 1.93349e+01 8.48871e+01 -8.92263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35944e+04 -1.50112e+04 -1.22635e+05 3.05825e+04 -9.20527e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -6.91350e+00 1.89077e-04 DD step 169999999 load imb.: force 21.5% Step Time Lambda 170000000 3400000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03691e+03 1.18694e+04 1.84383e+01 4.71369e+01 -8.87754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41944e+04 -1.49035e+04 -1.22901e+05 3.09453e+04 -9.19561e+04 Temperature Pressure (bar) Constr. rmsd 3.03082e+02 -1.61770e+01 2.06419e-04 DD step 170004999 load imb.: force 21.8% Step Time Lambda 170005000 3400100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84721e+03 1.18968e+04 2.59786e+01 5.33074e+01 -8.95609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39210e+04 -1.49349e+04 -1.23594e+05 3.09958e+04 -9.25977e+04 Temperature Pressure (bar) Constr. rmsd 3.03576e+02 -3.89419e+00 1.98466e-04 DD step 170009999 load imb.: force 22.2% Step Time Lambda 170010000 3400200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08209e+03 1.19100e+04 2.13009e+01 6.57263e+01 -8.91615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39360e+04 -1.49515e+04 -1.22970e+05 3.06439e+04 -9.23259e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 1.20664e+01 1.98095e-04 DD step 170014999 load imb.: force 21.0% Step Time Lambda 170015000 3400300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99680e+03 1.18114e+04 1.33696e+01 6.14846e+01 -8.95589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39148e+04 -1.49644e+04 -1.23555e+05 3.04930e+04 -9.30620e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 5.87295e+00 2.01066e-04 DD step 170019999 load imb.: force 25.0% Step Time Lambda 170020000 3400400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10620e+03 1.18537e+04 1.33014e+01 7.82325e+01 -8.92632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45480e+04 -1.51775e+04 -1.23937e+05 3.01531e+04 -9.37841e+04 Temperature Pressure (bar) Constr. rmsd 2.95322e+02 7.15777e+01 1.86228e-04 DD step 170024999 load imb.: force 21.0% Step Time Lambda 170025000 3400500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95973e+03 1.19753e+04 1.64689e+01 5.60842e+01 -8.92438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35532e+04 -1.50005e+04 -1.22790e+05 3.05919e+04 -9.21981e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 -3.20026e+01 1.83477e-04 DD step 170029999 load imb.: force 23.2% Step Time Lambda 170030000 3400600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97251e+03 1.18290e+04 1.76379e+01 4.76995e+01 -8.82515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36643e+04 -1.49911e+04 -1.22040e+05 3.12795e+04 -9.07606e+04 Temperature Pressure (bar) Constr. rmsd 3.06355e+02 -1.70329e+01 1.97927e-04 DD step 170034999 load imb.: force 22.1% Step Time Lambda 170035000 3400700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08766e+03 1.21035e+04 1.42163e+01 6.76612e+01 -8.87467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42296e+04 -1.51359e+04 -1.22839e+05 3.06694e+04 -9.21698e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 1.67365e+01 1.95391e-04 DD step 170039999 load imb.: force 24.5% Step Time Lambda 170040000 3400800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86069e+03 1.19935e+04 1.68476e+01 8.05872e+01 -8.82609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48303e+04 -1.49455e+04 -1.23085e+05 3.03022e+04 -9.27829e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 -9.43095e+01 1.86626e-04 DD step 170044999 load imb.: force 19.6% Step Time Lambda 170045000 3400900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95903e+03 1.21178e+04 1.64220e+01 6.17327e+01 -8.92035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39777e+04 -1.50393e+04 -1.23065e+05 3.08705e+04 -9.21950e+04 Temperature Pressure (bar) Constr. rmsd 3.02349e+02 1.12251e+01 1.98809e-04 DD step 170049999 load imb.: force 20.8% Step Time Lambda 170050000 3401000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20979e+03 1.18997e+04 1.99513e+01 4.26727e+01 -8.89709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38882e+04 -1.49266e+04 -1.22614e+05 3.08855e+04 -9.17280e+04 Temperature Pressure (bar) Constr. rmsd 3.02496e+02 1.72414e+01 1.97851e-04 DD step 170054999 load imb.: force 24.5% Step Time Lambda 170055000 3401100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00443e+03 1.20922e+04 1.61049e+01 7.16725e+01 -8.89750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44465e+04 -1.51085e+04 -1.23346e+05 3.06232e+04 -9.27225e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 4.13212e+01 1.99973e-04 DD step 170059999 load imb.: force 24.0% Step Time Lambda 170060000 3401200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07965e+03 1.17860e+04 1.48483e+01 6.02509e+01 -8.91058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36401e+04 -1.48917e+04 -1.22697e+05 3.08211e+04 -9.18757e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 -2.68091e+01 1.91162e-04 DD step 170064999 load imb.: force 20.5% Step Time Lambda 170065000 3401300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13298e+03 1.18912e+04 1.25432e+01 6.22752e+01 -8.86760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37965e+04 -1.49545e+04 -1.22328e+05 3.04945e+04 -9.18335e+04 Temperature Pressure (bar) Constr. rmsd 2.98667e+02 1.14640e+00 1.91550e-04 DD step 170069999 load imb.: force 21.5% Step Time Lambda 170070000 3401400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21440e+03 1.19107e+04 1.26819e+01 5.93791e+01 -8.88820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38297e+04 -1.52020e+04 -1.22716e+05 3.06048e+04 -9.21117e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -2.66776e+01 1.89349e-04 DD step 170074999 load imb.: force 20.0% Step Time Lambda 170075000 3401500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18764e+03 1.19757e+04 8.57831e+00 5.95332e+01 -8.91588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46324e+04 -1.50532e+04 -1.23613e+05 3.07176e+04 -9.28953e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -3.77078e+01 2.05777e-04 DD step 170079999 load imb.: force 20.8% Step Time Lambda 170080000 3401600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19677e+03 1.18409e+04 2.94756e+01 7.59434e+01 -8.97562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39247e+04 -1.51305e+04 -1.23668e+05 3.08607e+04 -9.28075e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 -3.71427e-01 1.95079e-04 DD step 170084999 load imb.: force 22.3% Step Time Lambda 170085000 3401700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92930e+03 1.19737e+04 1.85234e+01 4.53019e+01 -8.90169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39778e+04 -1.49034e+04 -1.22931e+05 3.05995e+04 -9.23318e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 7.35730e+01 1.92087e-04 DD step 170089999 load imb.: force 20.4% Step Time Lambda 170090000 3401800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10877e+03 1.19996e+04 2.29529e+01 5.89067e+01 -8.97984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39707e+04 -1.50067e+04 -1.23586e+05 3.08213e+04 -9.27642e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 1.80798e+00 2.02903e-04 DD step 170094999 load imb.: force 22.0% Step Time Lambda 170095000 3401900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83638e+03 1.18149e+04 2.16411e+01 8.19304e+01 -8.84310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42100e+04 -1.50833e+04 -1.22970e+05 3.09809e+04 -9.19887e+04 Temperature Pressure (bar) Constr. rmsd 3.03430e+02 8.24741e+01 1.87771e-04 Writing checkpoint, step 170099535 at Tue Apr 7 15:07:38 2015 DD step 170099999 load imb.: force 23.5% Step Time Lambda 170100000 3402000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08437e+03 1.16648e+04 1.47713e+01 6.02029e+01 -8.97831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33966e+04 -1.50670e+04 -1.23423e+05 3.07257e+04 -9.26969e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 8.61782e+01 2.08561e-04 DD step 170104999 load imb.: force 23.3% Step Time Lambda 170105000 3402100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16351e+03 1.18998e+04 5.05123e+00 4.63920e+01 -8.91051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45655e+04 -1.50943e+04 -1.23650e+05 3.03862e+04 -9.32640e+04 Temperature Pressure (bar) Constr. rmsd 2.97606e+02 -2.66833e+01 1.87573e-04 DD step 170109999 load imb.: force 25.0% Step Time Lambda 170110000 3402200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21262e+03 1.17130e+04 2.43594e+01 5.50936e+01 -8.95508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36876e+04 -1.49810e+04 -1.23214e+05 3.03839e+04 -9.28304e+04 Temperature Pressure (bar) Constr. rmsd 2.97583e+02 -6.36726e+01 1.96326e-04 DD step 170114999 load imb.: force 25.1% Step Time Lambda 170115000 3402300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92418e+03 1.18745e+04 1.45522e+01 8.00267e+01 -8.87645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38814e+04 -1.49081e+04 -1.22661e+05 3.04312e+04 -9.22295e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 3.40428e+01 1.85808e-04 DD step 170119999 load imb.: force 21.5% Step Time Lambda 170120000 3402400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29674e+03 1.17892e+04 1.97933e+01 5.57031e+01 -8.96559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38039e+04 -1.51181e+04 -1.23416e+05 3.04528e+04 -9.29636e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 1.18947e+01 1.95894e-04 DD step 170124999 load imb.: force 22.8% Step Time Lambda 170125000 3402500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94508e+03 1.20668e+04 1.35844e+01 6.65834e+01 -8.93362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40212e+04 -1.50487e+04 -1.23314e+05 3.09974e+04 -9.23166e+04 Temperature Pressure (bar) Constr. rmsd 3.03592e+02 2.54406e+01 2.11451e-04 DD step 170129999 load imb.: force 19.8% Step Time Lambda 170130000 3402600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84553e+03 1.18665e+04 1.31184e+01 4.88964e+01 -8.92766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39424e+04 -1.49863e+04 -1.23431e+05 3.06151e+04 -9.28162e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 -3.74340e+01 1.95197e-04 DD step 170134999 load imb.: force 21.0% Step Time Lambda 170135000 3402700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96133e+03 1.17999e+04 1.22809e+01 5.43064e+01 -8.92394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35597e+04 -1.49634e+04 -1.22935e+05 3.06332e+04 -9.23015e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 6.53523e+01 2.12293e-04 DD step 170139999 load imb.: force 21.8% Step Time Lambda 170140000 3402800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01204e+03 1.16908e+04 2.06604e+01 5.56747e+01 -8.90909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40663e+04 -1.49896e+04 -1.23368e+05 3.05018e+04 -9.28659e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 5.03747e+01 1.94795e-04 DD step 170144999 load imb.: force 20.9% Step Time Lambda 170145000 3402900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93590e+03 1.19913e+04 2.15351e+01 4.77915e+01 -8.98163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37717e+04 -1.49894e+04 -1.23581e+05 3.09543e+04 -9.26265e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 3.65187e-01 2.10159e-04 DD step 170149999 load imb.: force 22.9% Step Time Lambda 170150000 3403000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14852e+03 1.19054e+04 2.39076e+01 5.70195e+01 -8.89550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45749e+04 -1.52483e+04 -1.23643e+05 3.10090e+04 -9.26345e+04 Temperature Pressure (bar) Constr. rmsd 3.03705e+02 -1.50299e+01 1.97141e-04 DD step 170154999 load imb.: force 21.3% Step Time Lambda 170155000 3403100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82845e+03 1.17635e+04 1.35189e+01 7.09290e+01 -8.93207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36856e+04 -1.49555e+04 -1.23285e+05 3.03770e+04 -9.29083e+04 Temperature Pressure (bar) Constr. rmsd 2.97516e+02 -3.22779e+01 2.02586e-04 DD step 170159999 load imb.: force 22.5% Step Time Lambda 170160000 3403200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99405e+03 1.19159e+04 1.94692e+01 5.94512e+01 -8.91794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38957e+04 -1.49702e+04 -1.23056e+05 3.10046e+04 -9.20519e+04 Temperature Pressure (bar) Constr. rmsd 3.03663e+02 1.35039e+01 2.01566e-04 DD step 170164999 load imb.: force 21.6% Step Time Lambda 170165000 3403300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03318e+03 1.18715e+04 3.52017e+01 6.32731e+01 -8.88973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41964e+04 -1.50065e+04 -1.23097e+05 3.11578e+04 -9.19392e+04 Temperature Pressure (bar) Constr. rmsd 3.05163e+02 -4.59943e+01 1.93429e-04 DD step 170169999 load imb.: force 20.4% Step Time Lambda 170170000 3403400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14224e+03 1.18707e+04 2.14101e+01 6.98006e+01 -8.87985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43191e+04 -1.49743e+04 -1.22988e+05 3.03609e+04 -9.26269e+04 Temperature Pressure (bar) Constr. rmsd 2.97358e+02 5.10512e+01 1.98416e-04 DD step 170174999 load imb.: force 22.4% Step Time Lambda 170175000 3403500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15400e+03 1.18909e+04 9.36187e+00 7.83425e+01 -8.94675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38428e+04 -1.50179e+04 -1.23196e+05 3.09636e+04 -9.22319e+04 Temperature Pressure (bar) Constr. rmsd 3.03261e+02 -9.10994e+01 1.83496e-04 DD step 170179999 load imb.: force 21.0% Step Time Lambda 170180000 3403600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93164e+03 1.17955e+04 1.93893e+01 4.53575e+01 -8.96160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40302e+04 -1.50215e+04 -1.23876e+05 3.10015e+04 -9.28742e+04 Temperature Pressure (bar) Constr. rmsd 3.03632e+02 -3.15593e+01 1.99749e-04 DD step 170184999 load imb.: force 20.6% Step Time Lambda 170185000 3403700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35711e+03 1.20277e+04 1.36407e+01 6.63576e+01 -8.99873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38378e+04 -1.52882e+04 -1.23648e+05 3.04057e+04 -9.32427e+04 Temperature Pressure (bar) Constr. rmsd 2.97797e+02 -7.94479e+01 1.87127e-04 DD step 170189999 load imb.: force 22.7% Step Time Lambda 170190000 3403800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99442e+03 1.19524e+04 3.97501e+01 6.70237e+01 -8.95479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40821e+04 -1.48997e+04 -1.23476e+05 3.05089e+04 -9.29671e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 2.77031e+01 1.93299e-04 DD step 170194999 load imb.: force 21.0% Step Time Lambda 170195000 3403900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92069e+03 1.19681e+04 1.16756e+01 6.31300e+01 -8.89662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42857e+04 -1.50864e+04 -1.23375e+05 3.04214e+04 -9.29533e+04 Temperature Pressure (bar) Constr. rmsd 2.97950e+02 8.20788e+01 1.98887e-04 DD step 170199999 load imb.: force 21.1% Step Time Lambda 170200000 3404000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02932e+03 1.18651e+04 1.73558e+01 6.57096e+01 -8.94080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39249e+04 -1.50986e+04 -1.23454e+05 3.10725e+04 -9.23814e+04 Temperature Pressure (bar) Constr. rmsd 3.04327e+02 5.28372e+00 1.95401e-04 DD step 170204999 load imb.: force 22.2% Step Time Lambda 170205000 3404100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05503e+03 1.19159e+04 1.34391e+01 5.29203e+01 -8.92048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43338e+04 -1.50852e+04 -1.23586e+05 3.08224e+04 -9.27640e+04 Temperature Pressure (bar) Constr. rmsd 3.01878e+02 -7.40109e+01 1.87889e-04 DD step 170209999 load imb.: force 21.4% Step Time Lambda 170210000 3404200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98893e+03 1.19725e+04 9.51187e+00 6.66754e+01 -8.95028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42459e+04 -1.51694e+04 -1.23880e+05 3.11372e+04 -9.27432e+04 Temperature Pressure (bar) Constr. rmsd 3.04961e+02 7.10288e+01 2.00950e-04 DD step 170214999 load imb.: force 19.8% Step Time Lambda 170215000 3404300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07720e+03 1.18152e+04 9.91386e+00 6.66484e+01 -8.91028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40519e+04 -1.50952e+04 -1.23281e+05 3.05577e+04 -9.27233e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 -4.48159e+01 2.06761e-04 DD step 170219999 load imb.: force 24.1% Step Time Lambda 170220000 3404400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81138e+03 1.18315e+04 1.21470e+01 5.23964e+01 -8.94081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33236e+04 -1.49359e+04 -1.22960e+05 2.99773e+04 -9.29829e+04 Temperature Pressure (bar) Constr. rmsd 2.93601e+02 -6.04450e+01 1.89068e-04 DD step 170224999 load imb.: force 19.9% Step Time Lambda 170225000 3404500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04350e+03 1.16488e+04 1.55905e+01 6.72420e+01 -8.97906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34753e+04 -1.49218e+04 -1.23413e+05 3.02080e+04 -9.32047e+04 Temperature Pressure (bar) Constr. rmsd 2.95860e+02 -4.50852e+01 1.85777e-04 DD step 170229999 load imb.: force 19.2% Step Time Lambda 170230000 3404600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12752e+03 1.19450e+04 2.88508e+01 3.60041e+01 -8.99498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31111e+04 -1.49552e+04 -1.22879e+05 3.07001e+04 -9.21786e+04 Temperature Pressure (bar) Constr. rmsd 3.00680e+02 -1.52818e+01 1.98040e-04 DD step 170234999 load imb.: force 20.8% Step Time Lambda 170235000 3404700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10954e+03 1.17688e+04 9.28189e+00 6.19963e+01 -8.92259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36337e+04 -1.49653e+04 -1.22875e+05 3.03264e+04 -9.25489e+04 Temperature Pressure (bar) Constr. rmsd 2.97020e+02 -2.96417e+01 1.92948e-04 DD step 170239999 load imb.: force 20.7% Step Time Lambda 170240000 3404800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02612e+03 1.18155e+04 1.17359e+01 4.85259e+01 -8.98818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37139e+04 -1.48865e+04 -1.23580e+05 3.07731e+04 -9.28072e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 5.35080e+01 1.91200e-04 DD step 170244999 load imb.: force 24.6% Step Time Lambda 170245000 3404900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83354e+03 1.18367e+04 1.75915e+01 7.73983e+01 -8.93996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38139e+04 -1.49176e+04 -1.23366e+05 3.05032e+04 -9.28627e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 -1.42353e+01 2.13754e-04 DD step 170249999 load imb.: force 26.0% Step Time Lambda 170250000 3405000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03283e+03 1.18759e+04 9.78671e+00 4.17969e+01 -8.89380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43218e+04 -1.50923e+04 -1.23392e+05 3.10817e+04 -9.23102e+04 Temperature Pressure (bar) Constr. rmsd 3.04418e+02 8.87107e+01 1.93641e-04 DD step 170254999 load imb.: force 24.0% Step Time Lambda 170255000 3405100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79972e+03 1.17547e+04 1.00646e+01 5.07656e+01 -8.91643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41803e+04 -1.49615e+04 -1.23691e+05 3.09912e+04 -9.26997e+04 Temperature Pressure (bar) Constr. rmsd 3.03531e+02 3.29473e+01 1.97239e-04 DD step 170259999 load imb.: force 22.1% Step Time Lambda 170260000 3405200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11994e+03 1.18450e+04 2.17873e+01 5.44165e+01 -8.95434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41685e+04 -1.49716e+04 -1.23642e+05 3.02809e+04 -9.33614e+04 Temperature Pressure (bar) Constr. rmsd 2.96575e+02 9.83298e+01 2.07747e-04 DD step 170264999 load imb.: force 20.2% Step Time Lambda 170265000 3405300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04531e+03 1.20638e+04 2.98016e+01 7.02612e+01 -8.94273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38479e+04 -1.50080e+04 -1.23074e+05 3.07083e+04 -9.23658e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 -8.24609e+00 1.94769e-04 DD step 170269999 load imb.: force 22.1% Step Time Lambda 170270000 3405400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08958e+03 1.17795e+04 1.38196e+01 4.40247e+01 -8.94558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37536e+04 -1.50921e+04 -1.23375e+05 3.08960e+04 -9.24787e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 -7.29503e+01 1.98298e-04 DD step 170274999 load imb.: force 19.5% Step Time Lambda 170275000 3405500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14190e+03 1.17435e+04 1.35122e+01 6.48672e+01 -8.95382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36471e+04 -1.49285e+04 -1.23150e+05 3.03979e+04 -9.27522e+04 Temperature Pressure (bar) Constr. rmsd 2.97721e+02 6.73867e+01 1.90091e-04 DD step 170279999 load imb.: force 20.3% Step Time Lambda 170280000 3405600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20073e+03 1.19971e+04 3.07958e+01 5.70263e+01 -8.93543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44952e+04 -1.51421e+04 -1.23706e+05 3.03750e+04 -9.33310e+04 Temperature Pressure (bar) Constr. rmsd 2.97496e+02 6.18399e+01 1.91171e-04 DD step 170284999 load imb.: force 20.2% Step Time Lambda 170285000 3405700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97839e+03 1.19211e+04 3.98010e+01 7.12751e+01 -8.92865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42631e+04 -1.50710e+04 -1.23610e+05 3.05863e+04 -9.30237e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 -1.15828e+01 2.04773e-04 DD step 170289999 load imb.: force 22.4% Step Time Lambda 170290000 3405800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23072e+03 1.16984e+04 2.87576e+01 3.84396e+01 -8.94485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41796e+04 -1.50180e+04 -1.23650e+05 3.06031e+04 -9.30467e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 9.65706e+01 1.91202e-04 DD step 170294999 load imb.: force 25.3% Step Time Lambda 170295000 3405900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11118e+03 1.18090e+04 3.56295e+01 4.50321e+01 -8.92645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33889e+04 -1.51115e+04 -1.22764e+05 3.06790e+04 -9.20850e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 3.23677e+01 1.97555e-04 DD step 170299999 load imb.: force 20.9% Step Time Lambda 170300000 3406000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97158e+03 1.21027e+04 2.63517e+01 4.78910e+01 -8.93827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41691e+04 -1.51706e+04 -1.23574e+05 3.10993e+04 -9.24745e+04 Temperature Pressure (bar) Constr. rmsd 3.04590e+02 -2.65950e+01 2.01307e-04 DD step 170304999 load imb.: force 22.1% Step Time Lambda 170305000 3406100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01726e+03 1.20980e+04 1.31598e+01 7.17381e+01 -8.94930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46197e+04 -1.52157e+04 -1.24128e+05 3.05219e+04 -9.36063e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 -6.37156e+01 2.02323e-04 DD step 170309999 load imb.: force 21.1% Step Time Lambda 170310000 3406200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21741e+03 1.19099e+04 2.60885e+01 6.28648e+01 -8.98291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35114e+04 -1.51538e+04 -1.23278e+05 3.01038e+04 -9.31742e+04 Temperature Pressure (bar) Constr. rmsd 2.94840e+02 -8.97235e+01 2.02255e-04 DD step 170314999 load imb.: force 19.5% Step Time Lambda 170315000 3406300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99491e+03 1.19669e+04 2.69397e+01 6.37996e+01 -8.90305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44533e+04 -1.51549e+04 -1.23586e+05 3.03283e+04 -9.32578e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 1.07180e+02 1.90572e-04 DD step 170319999 load imb.: force 24.0% Step Time Lambda 170320000 3406400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91454e+03 1.18898e+04 2.08990e+01 4.61670e+01 -8.87795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41236e+04 -1.49796e+04 -1.23011e+05 3.08146e+04 -9.21966e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 8.22561e-01 1.98170e-04 DD step 170324999 load imb.: force 23.9% Step Time Lambda 170325000 3406500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26085e+03 1.19016e+04 1.90194e+01 6.83942e+01 -8.91136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40897e+04 -1.50843e+04 -1.23038e+05 3.08215e+04 -9.22162e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 7.19027e+00 1.98204e-04 DD step 170329999 load imb.: force 21.0% Step Time Lambda 170330000 3406600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01588e+03 1.17987e+04 2.56313e+01 8.88064e+01 -8.92865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37522e+04 -1.49716e+04 -1.23081e+05 3.05827e+04 -9.24985e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 2.16043e+01 2.08006e-04 DD step 170334999 load imb.: force 20.4% Step Time Lambda 170335000 3406700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04852e+03 1.22266e+04 1.06337e+01 5.94275e+01 -8.96017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39745e+04 -1.51709e+04 -1.23402e+05 3.06862e+04 -9.27157e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 -5.45800e+01 1.95029e-04 DD step 170339999 load imb.: force 23.0% Step Time Lambda 170340000 3406800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73196e+03 1.17032e+04 2.37233e+01 5.38893e+01 -8.98661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37212e+04 -1.49408e+04 -1.24015e+05 3.09085e+04 -9.31068e+04 Temperature Pressure (bar) Constr. rmsd 3.02721e+02 -3.54604e+01 1.89477e-04 DD step 170344999 load imb.: force 18.7% Step Time Lambda 170345000 3406900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07473e+03 1.18231e+04 1.84077e+01 7.36410e+01 -8.98877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39653e+04 -1.50980e+04 -1.23961e+05 3.06711e+04 -9.32901e+04 Temperature Pressure (bar) Constr. rmsd 3.00396e+02 9.15375e+00 1.88453e-04 DD step 170349999 load imb.: force 23.3% Step Time Lambda 170350000 3407000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90845e+03 1.18575e+04 1.08821e+01 4.97522e+01 -8.96664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36022e+04 -1.48068e+04 -1.23249e+05 3.06071e+04 -9.26418e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 9.46682e+01 1.94908e-04 DD step 170354999 load imb.: force 22.9% Step Time Lambda 170355000 3407100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12014e+03 1.17711e+04 2.18846e+01 5.88586e+01 -8.88467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41230e+04 -1.50352e+04 -1.23033e+05 3.05392e+04 -9.24937e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 1.22901e+02 1.97479e-04 DD step 170359999 load imb.: force 23.5% Step Time Lambda 170360000 3407200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92232e+03 1.19926e+04 1.90497e+01 5.40609e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36300e+04 -1.50195e+04 -1.22915e+05 3.07624e+04 -9.21528e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -3.78439e+01 1.95224e-04 DD step 170364999 load imb.: force 23.7% Step Time Lambda 170365000 3407300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06213e+03 1.16711e+04 2.37576e+01 5.98726e+01 -8.90559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38471e+04 -1.51325e+04 -1.23219e+05 3.03708e+04 -9.28478e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 1.20946e+02 2.08951e-04 DD step 170369999 load imb.: force 22.2% Step Time Lambda 170370000 3407400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03606e+03 1.18647e+04 2.89180e+01 5.58397e+01 -8.89803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42063e+04 -1.50982e+04 -1.23299e+05 3.08311e+04 -9.24682e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 1.23494e+02 1.96835e-04 DD step 170374999 load imb.: force 23.0% Step Time Lambda 170375000 3407500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08565e+03 1.18998e+04 1.15290e+01 5.47934e+01 -8.89291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42634e+04 -1.49930e+04 -1.23134e+05 3.07562e+04 -9.23776e+04 Temperature Pressure (bar) Constr. rmsd 3.01230e+02 -5.90435e+00 1.96239e-04 DD step 170379999 load imb.: force 20.4% Step Time Lambda 170380000 3407600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15791e+03 1.16960e+04 1.50161e+01 5.26068e+01 -8.93365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32246e+04 -1.49611e+04 -1.22601e+05 3.09717e+04 -9.16290e+04 Temperature Pressure (bar) Constr. rmsd 3.03340e+02 -7.04006e+00 2.03127e-04 DD step 170384999 load imb.: force 22.1% Step Time Lambda 170385000 3407700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00382e+03 1.20441e+04 2.62216e+01 5.88558e+01 -8.94573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31459e+04 -1.49794e+04 -1.22450e+05 3.04045e+04 -9.20451e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 -2.55572e+01 2.03665e-04 DD step 170389999 load imb.: force 20.2% Step Time Lambda 170390000 3407800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27886e+03 1.17696e+04 1.66515e+01 6.89386e+01 -8.96481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33886e+04 -1.49733e+04 -1.22876e+05 3.06770e+04 -9.21990e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 6.66520e+01 2.03337e-04 DD step 170394999 load imb.: force 20.3% Step Time Lambda 170395000 3407900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98015e+03 1.20697e+04 1.32703e+01 5.22149e+01 -8.94097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45464e+04 -1.52275e+04 -1.24068e+05 3.09234e+04 -9.31448e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 2.21357e+01 1.98794e-04 DD step 170399999 load imb.: force 21.1% Step Time Lambda 170400000 3408000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92403e+03 1.18524e+04 1.37635e+01 5.79726e+01 -8.93588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36941e+04 -1.49764e+04 -1.23181e+05 3.05689e+04 -9.26123e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 1.92996e+01 1.94266e-04 DD step 170404999 load imb.: force 19.9% Step Time Lambda 170405000 3408100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06315e+03 1.19274e+04 1.34462e+01 6.21154e+01 -8.81911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42689e+04 -1.51414e+04 -1.22535e+05 3.06363e+04 -9.18989e+04 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 3.05353e+01 2.03247e-04 DD step 170409999 load imb.: force 23.9% Step Time Lambda 170410000 3408200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14197e+03 1.19310e+04 1.95365e+01 5.02721e+01 -8.95799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34788e+04 -1.50145e+04 -1.22930e+05 3.05682e+04 -9.23622e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 2.74791e+01 1.90877e-04 DD step 170414999 load imb.: force 22.9% Step Time Lambda 170415000 3408300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12493e+03 1.20762e+04 2.12922e+01 5.26943e+01 -8.90367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38292e+04 -1.51610e+04 -1.22752e+05 3.03561e+04 -9.23957e+04 Temperature Pressure (bar) Constr. rmsd 2.97311e+02 6.63421e+01 1.97691e-04 DD step 170419999 load imb.: force 22.6% Step Time Lambda 170420000 3408400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80716e+03 1.17735e+04 1.72902e+01 5.47898e+01 -8.86068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42904e+04 -1.49158e+04 -1.23160e+05 3.10638e+04 -9.20964e+04 Temperature Pressure (bar) Constr. rmsd 3.04243e+02 1.43874e+01 2.09893e-04 DD step 170424999 load imb.: force 21.1% Step Time Lambda 170425000 3408500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18361e+03 1.18198e+04 1.49490e+01 7.39377e+01 -8.90917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39830e+04 -1.50796e+04 -1.23062e+05 3.06599e+04 -9.24021e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 5.77690e+01 2.09930e-04 DD step 170429999 load imb.: force 21.3% Step Time Lambda 170430000 3408600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03516e+03 1.21185e+04 1.04595e+01 4.91341e+01 -8.95855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42970e+04 -1.51584e+04 -1.23828e+05 3.05438e+04 -9.32838e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 1.57937e+01 2.02742e-04 DD step 170434999 load imb.: force 22.2% Step Time Lambda 170435000 3408700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95580e+03 1.19104e+04 1.87012e+01 5.83518e+01 -8.93462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42185e+04 -1.50982e+04 -1.23720e+05 3.05732e+04 -9.31465e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 -1.84617e+00 1.96118e-04 DD step 170439999 load imb.: force 19.2% Step Time Lambda 170440000 3408800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99845e+03 1.18198e+04 1.06740e+01 5.74190e+01 -8.88582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38782e+04 -1.49404e+04 -1.22791e+05 3.09535e+04 -9.18370e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 4.17423e+00 2.04965e-04 DD step 170444999 load imb.: force 21.9% Step Time Lambda 170445000 3408900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93031e+03 1.18548e+04 8.32129e+00 6.09834e+01 -8.90252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38654e+04 -1.50940e+04 -1.23130e+05 3.04817e+04 -9.26485e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 4.08504e+01 1.90382e-04 DD step 170449999 load imb.: force 22.0% Step Time Lambda 170450000 3409000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95347e+03 1.18685e+04 1.32868e+01 5.52772e+01 -8.89963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36177e+04 -1.48336e+04 -1.22557e+05 3.06929e+04 -9.18641e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 1.05029e+01 1.93179e-04 DD step 170454999 load imb.: force 19.1% Step Time Lambda 170455000 3409100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09476e+03 1.19619e+04 1.40375e+01 5.10725e+01 -8.89397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43398e+04 -1.50539e+04 -1.23212e+05 3.10804e+04 -9.21311e+04 Temperature Pressure (bar) Constr. rmsd 3.04405e+02 9.07929e+01 1.96910e-04 DD step 170459999 load imb.: force 20.4% Step Time Lambda 170460000 3409200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03203e+03 1.20406e+04 1.50079e+01 5.42408e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42557e+04 -1.51267e+04 -1.23339e+05 3.05495e+04 -9.27900e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 9.75021e+01 2.14471e-04 DD step 170464999 load imb.: force 19.1% Step Time Lambda 170465000 3409300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10319e+03 1.18688e+04 1.13123e+01 7.64582e+01 -8.95215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38740e+04 -1.49415e+04 -1.23277e+05 3.05668e+04 -9.27104e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 -1.64274e+01 1.98435e-04 DD step 170469999 load imb.: force 21.4% Step Time Lambda 170470000 3409400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90908e+03 1.18776e+04 1.81784e+01 8.91456e+01 -8.89173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42769e+04 -1.50748e+04 -1.23375e+05 3.08484e+04 -9.25265e+04 Temperature Pressure (bar) Constr. rmsd 3.02132e+02 2.85219e+01 1.95210e-04 DD step 170474999 load imb.: force 21.8% Step Time Lambda 170475000 3409500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82511e+03 1.19776e+04 3.62173e+01 6.52860e+01 -8.93042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39526e+04 -1.49399e+04 -1.23292e+05 3.06302e+04 -9.26622e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 -1.49155e+01 1.92753e-04 DD step 170479999 load imb.: force 24.2% Step Time Lambda 170480000 3409600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24066e+03 1.18724e+04 2.56506e+01 6.67718e+01 -8.95270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41216e+04 -1.49853e+04 -1.23428e+05 3.06941e+04 -9.27343e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 -5.32696e+01 1.97510e-04 DD step 170484999 load imb.: force 21.1% Step Time Lambda 170485000 3409700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11706e+03 1.19391e+04 2.47505e+01 4.99018e+01 -8.88296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44090e+04 -1.49773e+04 -1.23085e+05 3.11876e+04 -9.18976e+04 Temperature Pressure (bar) Constr. rmsd 3.05454e+02 4.27868e+01 2.00825e-04 DD step 170489999 load imb.: force 21.9% Step Time Lambda 170490000 3409800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10196e+03 1.19401e+04 1.84248e+01 4.19894e+01 -8.91980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43322e+04 -1.51004e+04 -1.23528e+05 3.06306e+04 -9.28976e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 -2.91833e+01 1.90442e-04 DD step 170494999 load imb.: force 21.4% Step Time Lambda 170495000 3409900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98289e+03 1.17715e+04 3.11825e+01 7.92817e+01 -8.95236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35738e+04 -1.48853e+04 -1.23118e+05 3.00729e+04 -9.30449e+04 Temperature Pressure (bar) Constr. rmsd 2.94538e+02 -8.42797e+01 1.86502e-04 DD step 170499999 load imb.: force 21.4% Step Time Lambda 170500000 3410000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01275e+03 1.17630e+04 2.05292e+01 6.63503e+01 -8.87251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42136e+04 -1.49823e+04 -1.23058e+05 3.06152e+04 -9.24431e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 1.34701e+01 1.98051e-04 DD step 170504999 load imb.: force 20.9% Step Time Lambda 170505000 3410100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02019e+03 1.19600e+04 2.93840e+01 5.50112e+01 -8.93109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45578e+04 -1.51620e+04 -1.23966e+05 3.05842e+04 -9.33819e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -2.72078e+01 2.00539e-04 DD step 170509999 load imb.: force 20.3% Step Time Lambda 170510000 3410200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25314e+03 1.19469e+04 1.86762e+01 4.73957e+01 -8.97855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40786e+04 -1.50990e+04 -1.23697e+05 3.03713e+04 -9.33257e+04 Temperature Pressure (bar) Constr. rmsd 2.97460e+02 -4.71859e+00 2.01653e-04 DD step 170514999 load imb.: force 22.2% Step Time Lambda 170515000 3410300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77226e+03 1.18670e+04 3.25091e+01 7.85216e+01 -8.92927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38178e+04 -1.48929e+04 -1.23253e+05 3.06978e+04 -9.25553e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 3.75237e+01 1.98749e-04 DD step 170519999 load imb.: force 22.3% Step Time Lambda 170520000 3410400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10991e+03 1.17956e+04 1.35026e+01 6.71627e+01 -8.95986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39479e+04 -1.51379e+04 -1.23698e+05 3.10034e+04 -9.26949e+04 Temperature Pressure (bar) Constr. rmsd 3.03650e+02 5.77961e+01 1.92526e-04 DD step 170524999 load imb.: force 20.7% Step Time Lambda 170525000 3410500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09080e+03 1.19113e+04 1.28135e+01 5.90608e+01 -8.90636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40033e+04 -1.49762e+04 -1.22969e+05 3.09031e+04 -9.20661e+04 Temperature Pressure (bar) Constr. rmsd 3.02668e+02 4.50875e+01 2.04397e-04 DD step 170529999 load imb.: force 19.1% Step Time Lambda 170530000 3410600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03968e+03 1.17913e+04 2.25360e+01 8.14610e+01 -8.94349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37458e+04 -1.50069e+04 -1.23253e+05 3.04430e+04 -9.28096e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 -1.12065e+01 1.87989e-04 DD step 170534999 load imb.: force 19.5% Step Time Lambda 170535000 3410700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00814e+03 1.18923e+04 2.01405e+01 5.46785e+01 -8.91911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41249e+04 -1.50975e+04 -1.23438e+05 3.04292e+04 -9.30090e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 4.67925e+01 1.92101e-04 DD step 170539999 load imb.: force 21.7% Step Time Lambda 170540000 3410800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01976e+03 1.20088e+04 2.11199e+01 8.26016e+01 -8.91242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41274e+04 -1.50259e+04 -1.23145e+05 3.06218e+04 -9.25234e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -6.83646e+01 2.05660e-04 DD step 170544999 load imb.: force 24.3% Step Time Lambda 170545000 3410900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05490e+03 1.17807e+04 1.62921e+01 4.71258e+01 -8.98113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39082e+04 -1.50663e+04 -1.23887e+05 3.01742e+04 -9.37125e+04 Temperature Pressure (bar) Constr. rmsd 2.95529e+02 8.39417e+00 1.83465e-04 DD step 170549999 load imb.: force 24.2% Step Time Lambda 170550000 3411000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09543e+03 1.19097e+04 9.50367e+00 3.94684e+01 -8.93201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34099e+04 -1.49762e+04 -1.22652e+05 3.05448e+04 -9.21072e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 3.24747e+01 1.93822e-04 DD step 170554999 load imb.: force 22.4% Step Time Lambda 170555000 3411100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74161e+03 1.17508e+04 1.37862e+01 5.84074e+01 -8.95126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34644e+04 -1.47310e+04 -1.23143e+05 3.04068e+04 -9.27365e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 -3.11344e+01 1.82950e-04 Writing checkpoint, step 170557660 at Tue Apr 7 15:22:38 2015 DD step 170559999 load imb.: force 23.7% Step Time Lambda 170560000 3411200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89054e+03 1.17931e+04 2.02235e+01 5.53229e+01 -8.93132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39522e+04 -1.50252e+04 -1.23531e+05 3.06197e+04 -9.29118e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 -1.38148e+01 1.79510e-04 DD step 170564999 load imb.: force 18.8% Step Time Lambda 170565000 3411300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97318e+03 1.18692e+04 8.68147e+00 5.98764e+01 -8.96485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37725e+04 -1.49772e+04 -1.23487e+05 3.03488e+04 -9.31385e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 -2.67526e+01 1.89175e-04 DD step 170569999 load imb.: force 22.3% Step Time Lambda 170570000 3411400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14476e+03 1.19758e+04 2.74056e+01 6.27091e+01 -8.90353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45584e+04 -1.50799e+04 -1.23463e+05 3.06592e+04 -9.28037e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 1.24474e+01 2.01129e-04 DD step 170574999 load imb.: force 20.7% Step Time Lambda 170575000 3411500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23702e+03 1.21224e+04 2.69892e+01 6.18345e+01 -8.93244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48461e+04 -1.52028e+04 -1.23925e+05 3.00569e+04 -9.38682e+04 Temperature Pressure (bar) Constr. rmsd 2.94381e+02 7.60686e+01 1.86903e-04 DD step 170579999 load imb.: force 23.6% Step Time Lambda 170580000 3411600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30308e+03 1.18596e+04 1.14314e+01 6.07162e+01 -8.96641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36788e+04 -1.49973e+04 -1.23105e+05 3.06382e+04 -9.24673e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 -4.53286e+01 2.03885e-04 DD step 170584999 load imb.: force 23.7% Step Time Lambda 170585000 3411700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92495e+03 1.18425e+04 1.52569e+01 4.70012e+01 -8.90551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37910e+04 -1.50333e+04 -1.23050e+05 3.07747e+04 -9.22750e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 -5.96872e+01 2.00663e-04 DD step 170589999 load imb.: force 20.9% Step Time Lambda 170590000 3411800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08324e+03 1.18032e+04 1.88001e+01 6.59654e+01 -8.96311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39297e+04 -1.49602e+04 -1.23550e+05 3.05654e+04 -9.29844e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 3.01889e+01 2.03291e-04 DD step 170594999 load imb.: force 22.1% Step Time Lambda 170595000 3411900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23091e+03 1.18353e+04 1.95891e+01 5.72313e+01 -8.95275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36104e+04 -1.49634e+04 -1.22958e+05 3.03631e+04 -9.25952e+04 Temperature Pressure (bar) Constr. rmsd 2.97379e+02 -1.70659e+01 1.94781e-04 DD step 170599999 load imb.: force 20.1% Step Time Lambda 170600000 3412000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19845e+03 1.19395e+04 1.48750e+01 5.78892e+01 -8.95605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41154e+04 -1.51741e+04 -1.23639e+05 3.08027e+04 -9.28365e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -1.06791e+01 1.97081e-04 DD step 170604999 load imb.: force 19.1% Step Time Lambda 170605000 3412100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25929e+03 1.19648e+04 1.45060e+01 6.68146e+01 -8.93698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43217e+04 -1.51086e+04 -1.23495e+05 3.06393e+04 -9.28554e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 3.96535e+01 2.04356e-04 DD step 170609999 load imb.: force 21.3% Step Time Lambda 170610000 3412200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32852e+03 1.18788e+04 8.21732e+00 7.68489e+01 -8.94742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42493e+04 -1.50764e+04 -1.23507e+05 3.04909e+04 -9.30166e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 1.16267e+01 1.97383e-04 DD step 170614999 load imb.: force 21.0% Step Time Lambda 170615000 3412300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00155e+03 1.20493e+04 1.36657e+01 4.50373e+01 -8.96763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37240e+04 -1.51731e+04 -1.23464e+05 3.04086e+04 -9.30552e+04 Temperature Pressure (bar) Constr. rmsd 2.97825e+02 2.20941e+01 1.95581e-04 DD step 170619999 load imb.: force 22.8% Step Time Lambda 170620000 3412400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97780e+03 1.19334e+04 2.68972e+01 6.67737e+01 -8.97216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40543e+04 -1.50861e+04 -1.23857e+05 3.05242e+04 -9.33329e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 -2.37063e+01 2.00404e-04 DD step 170624999 load imb.: force 23.7% Step Time Lambda 170625000 3412500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13843e+03 1.15147e+04 1.68389e+01 4.77675e+01 -8.93789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37368e+04 -1.48899e+04 -1.23288e+05 3.02819e+04 -9.30060e+04 Temperature Pressure (bar) Constr. rmsd 2.96585e+02 2.86458e+01 1.95375e-04 DD step 170629999 load imb.: force 22.0% Step Time Lambda 170630000 3412600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07994e+03 1.18156e+04 2.61846e+01 4.51814e+01 -8.97530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42079e+04 -1.50737e+04 -1.24068e+05 3.04076e+04 -9.36601e+04 Temperature Pressure (bar) Constr. rmsd 2.97815e+02 -1.50281e+01 1.88902e-04 DD step 170634999 load imb.: force 23.0% Step Time Lambda 170635000 3412700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97669e+03 1.18999e+04 1.08344e+01 5.37850e+01 -8.94307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44030e+04 -1.50789e+04 -1.23971e+05 3.05580e+04 -9.34133e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -8.70103e+01 1.85172e-04 DD step 170639999 load imb.: force 21.4% Step Time Lambda 170640000 3412800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10103e+03 1.19842e+04 2.41457e+01 4.71413e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44043e+04 -1.52472e+04 -1.23661e+05 3.03713e+04 -9.32897e+04 Temperature Pressure (bar) Constr. rmsd 2.97460e+02 7.84187e+01 1.99776e-04 DD step 170644999 load imb.: force 21.0% Step Time Lambda 170645000 3412900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05472e+03 1.18805e+04 1.72320e+01 7.32486e+01 -8.90296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48114e+04 -1.51679e+04 -1.23983e+05 3.07449e+04 -9.32382e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 6.90027e+01 2.06166e-04 DD step 170649999 load imb.: force 20.6% Step Time Lambda 170650000 3413000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80048e+03 1.19749e+04 1.19190e+01 7.73328e+01 -8.90329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38074e+04 -1.50297e+04 -1.23005e+05 3.06747e+04 -9.23307e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 -3.33851e+01 2.06045e-04 DD step 170654999 load imb.: force 20.2% Step Time Lambda 170655000 3413100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02555e+03 1.18689e+04 3.15167e+01 4.27257e+01 -8.91121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39504e+04 -1.50361e+04 -1.23130e+05 3.01327e+04 -9.29973e+04 Temperature Pressure (bar) Constr. rmsd 2.95122e+02 -3.88653e+01 1.96032e-04 DD step 170659999 load imb.: force 21.4% Step Time Lambda 170660000 3413200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01395e+03 1.21297e+04 1.50470e+01 6.07488e+01 -8.94542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39565e+04 -1.50202e+04 -1.23211e+05 3.11914e+04 -9.20201e+04 Temperature Pressure (bar) Constr. rmsd 3.05491e+02 1.48824e+01 1.94741e-04 DD step 170664999 load imb.: force 19.9% Step Time Lambda 170665000 3413300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98607e+03 1.17729e+04 1.20418e+01 4.97493e+01 -8.89687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37198e+04 -1.48856e+04 -1.22753e+05 3.09997e+04 -9.17536e+04 Temperature Pressure (bar) Constr. rmsd 3.03615e+02 -3.17453e+01 2.08353e-04 DD step 170669999 load imb.: force 21.1% Step Time Lambda 170670000 3413400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01104e+03 1.19855e+04 2.53849e+01 5.71907e+01 -8.92121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43353e+04 -1.49545e+04 -1.23423e+05 3.05871e+04 -9.28358e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 1.03708e+01 2.16620e-04 DD step 170674999 load imb.: force 21.5% Step Time Lambda 170675000 3413500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05747e+03 1.18323e+04 2.30884e+01 8.00545e+01 -8.95045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40553e+04 -1.49686e+04 -1.23535e+05 3.08397e+04 -9.26957e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 2.25212e+01 1.95327e-04 DD step 170679999 load imb.: force 20.5% Step Time Lambda 170680000 3413600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11133e+03 1.19534e+04 1.81814e+01 6.07890e+01 -8.94914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44569e+04 -1.51132e+04 -1.23918e+05 3.09382e+04 -9.29797e+04 Temperature Pressure (bar) Constr. rmsd 3.03012e+02 1.10985e+01 2.00864e-04 DD step 170684999 load imb.: force 20.2% Step Time Lambda 170685000 3413700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06952e+03 1.19696e+04 7.63437e+00 8.55630e+01 -8.95451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43084e+04 -1.49645e+04 -1.23686e+05 3.05729e+04 -9.31128e+04 Temperature Pressure (bar) Constr. rmsd 2.99435e+02 1.26003e+02 1.87640e-04 DD step 170689999 load imb.: force 22.7% Step Time Lambda 170690000 3413800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92211e+03 1.19321e+04 2.01423e+01 7.36027e+01 -8.96241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41919e+04 -1.50244e+04 -1.23892e+05 3.04511e+04 -9.34414e+04 Temperature Pressure (bar) Constr. rmsd 2.98241e+02 -2.26402e+01 1.93635e-04 DD step 170694999 load imb.: force 21.1% Step Time Lambda 170695000 3413900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10413e+03 1.17316e+04 9.32732e+00 4.14226e+01 -8.92480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32534e+04 -1.49494e+04 -1.22564e+05 3.11032e+04 -9.14612e+04 Temperature Pressure (bar) Constr. rmsd 3.04628e+02 -5.37277e+01 2.01785e-04 DD step 170699999 load imb.: force 25.8% Step Time Lambda 170700000 3414000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03938e+03 1.19777e+04 6.95014e+00 5.55224e+01 -8.98546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39623e+04 -1.50898e+04 -1.23827e+05 3.13810e+04 -9.24462e+04 Temperature Pressure (bar) Constr. rmsd 3.07349e+02 2.92048e+01 2.16211e-04 DD step 170704999 load imb.: force 20.3% Step Time Lambda 170705000 3414100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12113e+03 1.17054e+04 1.44982e+01 5.77953e+01 -8.94833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34235e+04 -1.49622e+04 -1.22970e+05 3.05019e+04 -9.24682e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 4.48466e+01 1.86008e-04 DD step 170709999 load imb.: force 19.4% Step Time Lambda 170710000 3414200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01837e+03 1.16712e+04 9.47703e+00 5.89905e+01 -8.94685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36275e+04 -1.49046e+04 -1.23243e+05 3.02554e+04 -9.29872e+04 Temperature Pressure (bar) Constr. rmsd 2.96325e+02 1.09306e+01 1.92514e-04 DD step 170714999 load imb.: force 23.0% Step Time Lambda 170715000 3414300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98101e+03 1.18713e+04 1.00431e+01 4.40702e+01 -8.90816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38802e+04 -1.50610e+04 -1.23116e+05 3.09103e+04 -9.22061e+04 Temperature Pressure (bar) Constr. rmsd 3.02739e+02 8.90604e-01 2.00458e-04 DD step 170719999 load imb.: force 22.4% Step Time Lambda 170720000 3414400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97604e+03 1.18559e+04 5.36848e+00 5.31955e+01 -8.93390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36587e+04 -1.49778e+04 -1.23085e+05 3.01165e+04 -9.29685e+04 Temperature Pressure (bar) Constr. rmsd 2.94965e+02 -8.60341e+01 1.85003e-04 DD step 170724999 load imb.: force 21.5% Step Time Lambda 170725000 3414500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18429e+03 1.19227e+04 1.16758e+01 7.28858e+01 -8.97790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.50929e+04 -1.24231e+05 3.08270e+04 -9.34039e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 -7.44601e+01 1.97077e-04 DD step 170729999 load imb.: force 19.6% Step Time Lambda 170730000 3414600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88346e+03 1.18937e+04 6.91444e+00 4.60211e+01 -8.91191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45016e+04 -1.50030e+04 -1.23794e+05 3.05540e+04 -9.32396e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -6.05824e+00 2.00308e-04 DD step 170734999 load imb.: force 20.8% Step Time Lambda 170735000 3414700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25082e+03 1.18033e+04 2.00427e+01 5.22188e+01 -8.95818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33718e+04 -1.48573e+04 -1.22685e+05 3.05459e+04 -9.21387e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 6.07779e+01 2.00798e-04 DD step 170739999 load imb.: force 24.4% Step Time Lambda 170740000 3414800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84842e+03 1.18790e+04 1.34194e+01 6.32349e+01 -8.89281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37058e+04 -1.49709e+04 -1.22801e+05 3.07433e+04 -9.20574e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 -5.92195e+01 2.03544e-04 DD step 170744999 load imb.: force 23.9% Step Time Lambda 170745000 3414900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81449e+03 1.21116e+04 3.98458e+00 5.67348e+01 -8.93443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43562e+04 -1.50139e+04 -1.23728e+05 3.07418e+04 -9.29858e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 3.41391e+01 1.94811e-04 DD step 170749999 load imb.: force 23.1% Step Time Lambda 170750000 3415000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90727e+03 1.21143e+04 1.26814e+01 5.68471e+01 -8.88714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43189e+04 -1.50614e+04 -1.23161e+05 3.04983e+04 -9.26624e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 3.30252e+01 1.92484e-04 DD step 170754999 load imb.: force 20.8% Step Time Lambda 170755000 3415100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93162e+03 1.18799e+04 2.07139e+01 5.81379e+01 -8.89912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38994e+04 -1.49732e+04 -1.22973e+05 3.07018e+04 -9.22715e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -5.55132e+01 1.99207e-04 DD step 170759999 load imb.: force 20.6% Step Time Lambda 170760000 3415200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08368e+03 1.20754e+04 5.15463e+00 5.75275e+01 -8.96242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37067e+04 -1.51076e+04 -1.23217e+05 3.00668e+04 -9.31499e+04 Temperature Pressure (bar) Constr. rmsd 2.94477e+02 5.91882e+01 1.95131e-04 DD step 170764999 load imb.: force 19.9% Step Time Lambda 170765000 3415300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11048e+03 1.16562e+04 2.60791e+01 7.18032e+01 -8.97062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33142e+04 -1.48838e+04 -1.23040e+05 3.08613e+04 -9.21783e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 1.63507e+01 2.11109e-04 DD step 170769999 load imb.: force 22.5% Step Time Lambda 170770000 3415400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07074e+03 1.19126e+04 1.11177e+01 6.43311e+01 -8.95303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36074e+04 -1.50598e+04 -1.23139e+05 3.00554e+04 -9.30833e+04 Temperature Pressure (bar) Constr. rmsd 2.94366e+02 -3.41482e+01 1.92656e-04 DD step 170774999 load imb.: force 21.6% Step Time Lambda 170775000 3415500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91475e+03 1.18496e+04 1.82870e+01 5.34443e+01 -8.88943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35062e+04 -1.49285e+04 -1.22493e+05 3.06577e+04 -9.18352e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 -6.04688e+01 1.91408e-04 DD step 170779999 load imb.: force 19.0% Step Time Lambda 170780000 3415600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10252e+03 1.19718e+04 2.52101e+01 5.57797e+01 -9.00172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30993e+04 -1.51403e+04 -1.23102e+05 3.03395e+04 -9.27621e+04 Temperature Pressure (bar) Constr. rmsd 2.97148e+02 -1.04651e+02 1.89851e-04 DD step 170784999 load imb.: force 21.0% Step Time Lambda 170785000 3415700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10357e+03 1.17953e+04 7.87545e+00 6.38287e+01 -8.88783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36263e+04 -1.49877e+04 -1.22522e+05 3.08146e+04 -9.17071e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 -9.90483e+00 1.89737e-04 DD step 170789999 load imb.: force 21.3% Step Time Lambda 170790000 3415800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09430e+03 1.18868e+04 1.78235e+01 5.90859e+01 -8.91229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40226e+04 -1.49558e+04 -1.23043e+05 3.08220e+04 -9.22214e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 4.66004e+01 2.02564e-04 DD step 170794999 load imb.: force 21.8% Step Time Lambda 170795000 3415900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15727e+03 1.17995e+04 1.77564e+01 4.52262e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34576e+04 -1.50363e+04 -1.22589e+05 3.09127e+04 -9.16763e+04 Temperature Pressure (bar) Constr. rmsd 3.02762e+02 6.25957e+01 1.86219e-04 DD step 170799999 load imb.: force 22.6% Step Time Lambda 170800000 3416000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08739e+03 1.18109e+04 2.08158e+01 5.88237e+01 -8.92954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43284e+04 -1.51254e+04 -1.23771e+05 3.02375e+04 -9.35337e+04 Temperature Pressure (bar) Constr. rmsd 2.96150e+02 -4.17398e+01 1.93132e-04 DD step 170804999 load imb.: force 21.7% Step Time Lambda 170805000 3416100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06114e+03 1.20145e+04 2.68501e+01 5.81184e+01 -8.98541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33490e+04 -1.50812e+04 -1.23124e+05 3.06678e+04 -9.24558e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -3.44427e+01 1.95304e-04 DD step 170809999 load imb.: force 18.4% Step Time Lambda 170810000 3416200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13148e+03 1.18130e+04 1.48839e+01 6.50330e+01 -8.95641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34542e+04 -1.49304e+04 -1.22924e+05 3.09197e+04 -9.20047e+04 Temperature Pressure (bar) Constr. rmsd 3.02830e+02 5.98622e+01 2.00184e-04 DD step 170814999 load imb.: force 21.2% Step Time Lambda 170815000 3416300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97207e+03 1.19433e+04 1.64709e+01 6.94608e+01 -8.93364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39677e+04 -1.50957e+04 -1.23399e+05 3.06735e+04 -9.27251e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 -1.82539e+01 2.03112e-04 DD step 170819999 load imb.: force 20.8% Step Time Lambda 170820000 3416400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98280e+03 1.17684e+04 1.59450e+01 6.46895e+01 -9.01416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35880e+04 -1.50149e+04 -1.23913e+05 3.03389e+04 -9.35738e+04 Temperature Pressure (bar) Constr. rmsd 2.97142e+02 -4.97476e+01 1.97293e-04 DD step 170824999 load imb.: force 21.4% Step Time Lambda 170825000 3416500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89203e+03 1.19268e+04 1.06140e+01 5.25924e+01 -8.89430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43440e+04 -1.51057e+04 -1.23511e+05 3.03462e+04 -9.31645e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 2.01987e+01 1.82667e-04 DD step 170829999 load imb.: force 20.5% Step Time Lambda 170830000 3416600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99628e+03 1.20186e+04 1.07745e+01 6.70704e+01 -8.91762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36387e+04 -1.50282e+04 -1.22750e+05 2.99588e+04 -9.27915e+04 Temperature Pressure (bar) Constr. rmsd 2.93420e+02 3.84397e+00 1.96266e-04 DD step 170834999 load imb.: force 23.4% Step Time Lambda 170835000 3416700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98033e+03 1.17324e+04 7.99011e+00 7.97983e+01 -8.95866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33897e+04 -1.48605e+04 -1.23036e+05 3.08542e+04 -9.21821e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 -1.07081e+02 2.00611e-04 DD step 170839999 load imb.: force 20.1% Step Time Lambda 170840000 3416800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03674e+03 1.18708e+04 1.06499e+01 6.63789e+01 -8.94268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44484e+04 -1.51092e+04 -1.24000e+05 3.06169e+04 -9.33829e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 -2.98685e+01 1.88624e-04 DD step 170844999 load imb.: force 26.0% Step Time Lambda 170845000 3416900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17654e+03 1.18691e+04 2.56118e+01 6.20713e+01 -8.95306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40551e+04 -1.50781e+04 -1.23530e+05 3.06512e+04 -9.28792e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -1.28106e+01 2.05866e-04 DD step 170849999 load imb.: force 20.9% Step Time Lambda 170850000 3417000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04596e+03 1.18184e+04 2.25608e+01 6.65041e+01 -8.94031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38686e+04 -1.48823e+04 -1.23201e+05 3.06354e+04 -9.25652e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 1.22706e+01 1.87382e-04 DD step 170854999 load imb.: force 20.4% Step Time Lambda 170855000 3417100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95898e+03 1.16639e+04 1.86204e+01 5.36295e+01 -8.90973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37206e+04 -1.48059e+04 -1.22929e+05 3.07503e+04 -9.21783e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 -4.29571e+01 1.89614e-04 DD step 170859999 load imb.: force 23.0% Step Time Lambda 170860000 3417200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99804e+03 1.18271e+04 9.85936e+00 6.91437e+01 -8.91948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.49933e+04 -1.23387e+05 3.06187e+04 -9.27684e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 7.74013e+01 1.96214e-04 DD step 170864999 load imb.: force 22.7% Step Time Lambda 170865000 3417300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80270e+03 1.19293e+04 2.13755e+01 5.53705e+01 -8.91702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39793e+04 -1.49625e+04 -1.23303e+05 3.07860e+04 -9.25172e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 1.69756e+01 1.91200e-04 DD step 170869999 load imb.: force 24.3% Step Time Lambda 170870000 3417400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27703e+03 1.19414e+04 1.36040e+01 7.09091e+01 -8.87211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45212e+04 -1.51120e+04 -1.23051e+05 3.07745e+04 -9.22768e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 1.44719e+02 1.91752e-04 DD step 170874999 load imb.: force 23.1% Step Time Lambda 170875000 3417500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99037e+03 1.20478e+04 1.45484e+01 4.68131e+01 -8.98021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38759e+04 -1.51879e+04 -1.23766e+05 3.01911e+04 -9.35753e+04 Temperature Pressure (bar) Constr. rmsd 2.95695e+02 -8.06879e+01 1.90254e-04 DD step 170879999 load imb.: force 23.4% Step Time Lambda 170880000 3417600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05388e+03 1.18037e+04 1.19070e+01 7.39835e+01 -8.94664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.49426e+04 -1.23464e+05 3.09276e+04 -9.25368e+04 Temperature Pressure (bar) Constr. rmsd 3.02908e+02 1.17220e+02 1.98446e-04 DD step 170884999 load imb.: force 22.8% Step Time Lambda 170885000 3417700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06563e+03 1.18471e+04 1.51038e+01 5.92846e+01 -8.91054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38788e+04 -1.49563e+04 -1.22953e+05 3.08352e+04 -9.21182e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 8.80300e+01 2.07479e-04 DD step 170889999 load imb.: force 22.4% Step Time Lambda 170890000 3417800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07645e+03 1.18457e+04 1.76242e+01 4.75555e+01 -8.95529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39770e+04 -1.50079e+04 -1.23550e+05 3.06337e+04 -9.29167e+04 Temperature Pressure (bar) Constr. rmsd 3.00030e+02 1.91767e+01 1.93485e-04 DD step 170894999 load imb.: force 18.0% Step Time Lambda 170895000 3417900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07645e+03 1.17207e+04 1.86511e+01 5.83884e+01 -8.89444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37732e+04 -1.49756e+04 -1.22819e+05 3.04890e+04 -9.23300e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -2.94774e+01 1.92825e-04 DD step 170899999 load imb.: force 21.8% Step Time Lambda 170900000 3418000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91775e+03 1.17454e+04 2.47216e+01 4.91579e+01 -8.91095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35771e+04 -1.49566e+04 -1.22906e+05 3.01223e+04 -9.27839e+04 Temperature Pressure (bar) Constr. rmsd 2.95021e+02 -4.36434e+01 1.86302e-04 DD step 170904999 load imb.: force 26.0% Step Time Lambda 170905000 3418100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16001e+03 1.18832e+04 1.94771e+01 6.78325e+01 -8.97517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40619e+04 -1.49644e+04 -1.23647e+05 3.08103e+04 -9.28372e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -9.79117e+01 1.95924e-04 DD step 170909999 load imb.: force 21.2% Step Time Lambda 170910000 3418200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99868e+03 1.19118e+04 1.13612e+01 4.93975e+01 -8.89250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36801e+04 -1.50081e+04 -1.22642e+05 3.00043e+04 -9.26378e+04 Temperature Pressure (bar) Constr. rmsd 2.93865e+02 -1.48910e+02 1.94661e-04 DD step 170914999 load imb.: force 19.2% Step Time Lambda 170915000 3418300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98124e+03 1.19580e+04 9.90456e+00 4.42615e+01 -8.92121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42377e+04 -1.50322e+04 -1.23488e+05 3.06636e+04 -9.28249e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 4.54330e+01 2.02400e-04 DD step 170919999 load imb.: force 22.2% Step Time Lambda 170920000 3418400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05426e+03 1.20129e+04 1.11882e+01 6.41430e+01 -8.98163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39603e+04 -1.50741e+04 -1.23708e+05 3.05799e+04 -9.31283e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 5.88093e+01 1.99093e-04 DD step 170924999 load imb.: force 22.3% Step Time Lambda 170925000 3418500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92426e+03 1.20802e+04 1.51036e+01 8.27206e+01 -8.97579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40919e+04 -1.49943e+04 -1.23742e+05 3.08676e+04 -9.28742e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 -5.66275e+01 1.91642e-04 DD step 170929999 load imb.: force 23.0% Step Time Lambda 170930000 3418600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06383e+03 1.19530e+04 2.47860e+01 7.04761e+01 -8.96055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37879e+04 -1.50832e+04 -1.23365e+05 3.03751e+04 -9.29895e+04 Temperature Pressure (bar) Constr. rmsd 2.97497e+02 -4.59471e+01 1.94461e-04 DD step 170934999 load imb.: force 26.7% Step Time Lambda 170935000 3418700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98060e+03 1.18666e+04 1.96001e+01 8.74879e+01 -8.87870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39882e+04 -1.49753e+04 -1.22796e+05 3.07073e+04 -9.20889e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 -3.51238e+01 1.91736e-04 DD step 170939999 load imb.: force 20.8% Step Time Lambda 170940000 3418800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06520e+03 1.21650e+04 1.79106e+01 5.34447e+01 -8.96796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36786e+04 -1.51462e+04 -1.23203e+05 3.05581e+04 -9.26447e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -1.50644e+02 1.97780e-04 DD step 170944999 load imb.: force 21.3% Step Time Lambda 170945000 3418900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02984e+03 1.19961e+04 1.90806e+01 6.84290e+01 -8.96812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39074e+04 -1.50479e+04 -1.23523e+05 3.06172e+04 -9.29059e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 3.62219e+00 1.92104e-04 DD step 170949999 load imb.: force 22.1% Step Time Lambda 170950000 3419000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01868e+03 1.20264e+04 1.70560e+01 7.65427e+01 -8.93896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43019e+04 -1.50780e+04 -1.23631e+05 3.07216e+04 -9.29093e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 -4.52425e+01 1.92607e-04 DD step 170954999 load imb.: force 19.6% Step Time Lambda 170955000 3419100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82409e+03 1.20128e+04 2.41579e+01 5.63162e+01 -8.91680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43834e+04 -1.50296e+04 -1.23664e+05 3.08490e+04 -9.28147e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 -5.72098e+01 1.99091e-04 DD step 170959999 load imb.: force 21.1% Step Time Lambda 170960000 3419200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13357e+03 1.18873e+04 1.70695e+01 4.72191e+01 -9.03935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34234e+04 -1.49502e+04 -1.23682e+05 3.09602e+04 -9.27218e+04 Temperature Pressure (bar) Constr. rmsd 3.03227e+02 -1.44867e+00 1.96692e-04 DD step 170964999 load imb.: force 22.9% Step Time Lambda 170965000 3419300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24858e+03 1.17677e+04 2.35859e+01 7.28835e+01 -8.94965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39168e+04 -1.50599e+04 -1.23360e+05 3.06251e+04 -9.27353e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 -4.54893e+01 1.86493e-04 DD step 170969999 load imb.: force 25.1% Step Time Lambda 170970000 3419400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00103e+03 1.19047e+04 1.58998e+01 5.87138e+01 -8.89694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39645e+04 -1.50913e+04 -1.23045e+05 3.08306e+04 -9.22142e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 5.38197e+01 2.06916e-04 DD step 170974999 load imb.: force 23.1% Step Time Lambda 170975000 3419500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19996e+03 1.20404e+04 2.49520e+01 6.40270e+01 -8.97595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38664e+04 -1.50773e+04 -1.23374e+05 3.05212e+04 -9.28527e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 4.45916e+01 2.04969e-04 DD step 170979999 load imb.: force 20.9% Step Time Lambda 170980000 3419600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91007e+03 1.20076e+04 3.01136e+01 6.87909e+01 -8.90574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44844e+04 -1.52136e+04 -1.23739e+05 3.04363e+04 -9.33025e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 -6.16653e+01 1.89799e-04 DD step 170984999 load imb.: force 20.9% Step Time Lambda 170985000 3419700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95175e+03 1.21310e+04 1.49186e+01 5.41812e+01 -8.93844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39382e+04 -1.50319e+04 -1.23203e+05 3.06353e+04 -9.25672e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 2.14164e+01 1.90282e-04 DD step 170989999 load imb.: force 20.9% Step Time Lambda 170990000 3419800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12614e+03 1.19216e+04 8.64612e+00 6.62111e+01 -8.95268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33697e+04 -1.51172e+04 -1.22891e+05 3.08087e+04 -9.20824e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -2.91674e+01 1.84837e-04 DD step 170994999 load imb.: force 22.1% Step Time Lambda 170995000 3419900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84781e+03 1.19258e+04 1.60615e+01 8.82555e+01 -8.86446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37092e+04 -1.50163e+04 -1.22492e+05 3.05259e+04 -9.19662e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 -1.11720e+02 1.90341e-04 DD step 170999999 load imb.: force 24.4% Step Time Lambda 171000000 3420000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01864e+03 1.19100e+04 1.95813e+01 5.70175e+01 -8.93978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42178e+04 -1.49567e+04 -1.23567e+05 3.09965e+04 -9.25707e+04 Temperature Pressure (bar) Constr. rmsd 3.03583e+02 3.38394e+01 2.14203e-04 DD step 171004999 load imb.: force 18.8% Step Time Lambda 171005000 3420100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31753e+03 1.21039e+04 1.59211e+01 6.69324e+01 -8.95668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46226e+04 -1.51904e+04 -1.23876e+05 3.07814e+04 -9.30941e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 8.46297e+01 1.96717e-04 DD step 171009999 load imb.: force 22.5% Step Time Lambda 171010000 3420200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91594e+03 1.19149e+04 1.49214e+01 8.41413e+01 -8.93792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40763e+04 -1.50662e+04 -1.23592e+05 3.06620e+04 -9.29299e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 1.59560e+00 1.98338e-04 DD step 171014999 load imb.: force 26.6% Step Time Lambda 171015000 3420300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01109e+03 1.19833e+04 1.38188e+01 6.08503e+01 -8.87167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41561e+04 -1.50588e+04 -1.22863e+05 3.07531e+04 -9.21095e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 8.16089e+01 1.99802e-04 Writing checkpoint, step 171015275 at Tue Apr 7 15:37:38 2015 DD step 171019999 load imb.: force 22.8% Step Time Lambda 171020000 3420400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98138e+03 1.21823e+04 1.89953e+01 4.48357e+01 -8.93567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.51576e+04 -1.23527e+05 3.01731e+04 -9.33537e+04 Temperature Pressure (bar) Constr. rmsd 2.95519e+02 1.60354e+01 1.82611e-04 DD step 171024999 load imb.: force 18.5% Step Time Lambda 171025000 3420500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01178e+03 1.21035e+04 1.98734e+01 7.64430e+01 -8.92610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43358e+04 -1.50627e+04 -1.23448e+05 3.02605e+04 -9.31874e+04 Temperature Pressure (bar) Constr. rmsd 2.96375e+02 3.49772e+01 2.02838e-04 DD step 171029999 load imb.: force 21.3% Step Time Lambda 171030000 3420600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16495e+03 1.18866e+04 2.11755e+01 6.15927e+01 -8.94229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39249e+04 -1.50880e+04 -1.23302e+05 3.06189e+04 -9.26827e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 1.82383e+01 1.94628e-04 DD step 171034999 load imb.: force 23.8% Step Time Lambda 171035000 3420700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04983e+03 1.18716e+04 1.76381e+01 4.88209e+01 -8.91275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39878e+04 -1.50206e+04 -1.23148e+05 3.02829e+04 -9.28651e+04 Temperature Pressure (bar) Constr. rmsd 2.96594e+02 6.09754e+01 2.02307e-04 DD step 171039999 load imb.: force 21.4% Step Time Lambda 171040000 3420800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08560e+03 1.20635e+04 1.61324e+01 6.74425e+01 -8.95379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42905e+04 -1.51142e+04 -1.23710e+05 3.00874e+04 -9.36226e+04 Temperature Pressure (bar) Constr. rmsd 2.94680e+02 -4.92222e+01 1.91981e-04 DD step 171044999 load imb.: force 22.1% Step Time Lambda 171045000 3420900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95289e+03 1.18700e+04 1.56265e+01 4.87246e+01 -8.87855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44191e+04 -1.50152e+04 -1.23333e+05 3.04500e+04 -9.28826e+04 Temperature Pressure (bar) Constr. rmsd 2.98230e+02 9.26818e+01 2.05801e-04 DD step 171049999 load imb.: force 19.4% Step Time Lambda 171050000 3421000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11172e+03 1.19573e+04 1.32199e+01 4.83210e+01 -8.91221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38815e+04 -1.50475e+04 -1.22921e+05 3.07159e+04 -9.22046e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 6.75154e+01 2.00694e-04 DD step 171054999 load imb.: force 21.4% Step Time Lambda 171055000 3421100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22521e+03 1.19023e+04 1.73361e+01 5.92204e+01 -8.91056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41131e+04 -1.52164e+04 -1.23231e+05 3.03337e+04 -9.28972e+04 Temperature Pressure (bar) Constr. rmsd 2.97092e+02 3.13046e+01 1.98060e-04 DD step 171059999 load imb.: force 20.2% Step Time Lambda 171060000 3421200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18374e+03 1.18901e+04 2.61160e+01 3.40741e+01 -8.87038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39207e+04 -1.50464e+04 -1.22537e+05 3.09386e+04 -9.15982e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -3.84746e+01 1.97014e-04 DD step 171064999 load imb.: force 25.1% Step Time Lambda 171065000 3421300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08075e+03 1.19955e+04 8.27383e+00 6.20253e+01 -8.87887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.51616e+04 -1.22781e+05 3.07607e+04 -9.20202e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -1.83280e+01 1.89173e-04 DD step 171069999 load imb.: force 22.5% Step Time Lambda 171070000 3421400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99919e+03 1.20286e+04 1.66919e+01 5.89547e+01 -8.99525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38926e+04 -1.51443e+04 -1.23886e+05 3.08906e+04 -9.29953e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 -4.08531e+01 2.05329e-04 DD step 171074999 load imb.: force 22.5% Step Time Lambda 171075000 3421500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12454e+03 1.20925e+04 1.90290e+01 7.10326e+01 -8.89438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45759e+04 -1.50029e+04 -1.23215e+05 3.02408e+04 -9.29746e+04 Temperature Pressure (bar) Constr. rmsd 2.96182e+02 3.45530e+01 1.82603e-04 DD step 171079999 load imb.: force 21.8% Step Time Lambda 171080000 3421600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94124e+03 1.20910e+04 1.80273e+01 4.24060e+01 -8.85333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43711e+04 -1.50900e+04 -1.22902e+05 3.12057e+04 -9.16962e+04 Temperature Pressure (bar) Constr. rmsd 3.05632e+02 -7.24766e+01 1.93157e-04 DD step 171084999 load imb.: force 23.8% Step Time Lambda 171085000 3421700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89428e+03 1.18568e+04 1.87136e+01 7.62773e+01 -8.95329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34128e+04 -1.50058e+04 -1.23105e+05 3.07380e+04 -9.23674e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 1.56382e+00 1.92132e-04 DD step 171089999 load imb.: force 22.8% Step Time Lambda 171090000 3421800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99049e+03 1.19294e+04 1.97829e+01 5.82658e+01 -8.95188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39068e+04 -1.50489e+04 -1.23477e+05 3.09179e+04 -9.25587e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 6.43860e+01 2.08818e-04 DD step 171094999 load imb.: force 22.6% Step Time Lambda 171095000 3421900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99339e+03 1.18878e+04 2.37248e+01 5.18645e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41687e+04 -1.49436e+04 -1.23530e+05 3.02546e+04 -9.32757e+04 Temperature Pressure (bar) Constr. rmsd 2.96317e+02 4.26269e+00 1.99014e-04 DD step 171099999 load imb.: force 24.9% Step Time Lambda 171100000 3422000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12193e+03 1.18152e+04 3.41075e+01 4.67443e+01 -8.89781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34638e+04 -1.49600e+04 -1.22384e+05 3.07999e+04 -9.15841e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 -6.44479e+01 2.02812e-04 DD step 171104999 load imb.: force 22.2% Step Time Lambda 171105000 3422100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91527e+03 1.17754e+04 1.63024e+01 4.86720e+01 -8.88634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38688e+04 -1.50285e+04 -1.23005e+05 3.09875e+04 -9.20175e+04 Temperature Pressure (bar) Constr. rmsd 3.03495e+02 8.84121e+01 2.16738e-04 DD step 171109999 load imb.: force 22.1% Step Time Lambda 171110000 3422200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05315e+03 1.18653e+04 1.96111e+01 4.18240e+01 -8.90637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38600e+04 -1.50459e+04 -1.22990e+05 3.05846e+04 -9.24051e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 -9.92882e+00 1.94771e-04 DD step 171114999 load imb.: force 19.8% Step Time Lambda 171115000 3422300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01555e+03 1.19420e+04 2.80887e+01 7.54619e+01 -8.88549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40647e+04 -1.50061e+04 -1.22865e+05 3.04013e+04 -9.24633e+04 Temperature Pressure (bar) Constr. rmsd 2.97754e+02 -1.81196e+00 1.99176e-04 DD step 171119999 load imb.: force 18.8% Step Time Lambda 171120000 3422400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84331e+03 1.17111e+04 2.14073e+01 6.48068e+01 -8.88190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37103e+04 -1.49718e+04 -1.22860e+05 2.98973e+04 -9.29631e+04 Temperature Pressure (bar) Constr. rmsd 2.92818e+02 4.82750e+01 1.77093e-04 DD step 171124999 load imb.: force 23.4% Step Time Lambda 171125000 3422500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11779e+03 1.20154e+04 1.50769e+01 7.07275e+01 -8.92132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42298e+04 -1.50616e+04 -1.23286e+05 3.08007e+04 -9.24849e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 3.80518e+01 1.97520e-04 DD step 171129999 load imb.: force 21.0% Step Time Lambda 171130000 3422600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31188e+03 1.19799e+04 2.12341e+01 7.53380e+01 -8.98540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38489e+04 -1.50694e+04 -1.23384e+05 3.07811e+04 -9.26028e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 1.04348e+02 2.00477e-04 DD step 171134999 load imb.: force 21.5% Step Time Lambda 171135000 3422700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94433e+03 1.18392e+04 3.10961e+01 5.70324e+01 -8.92395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40826e+04 -1.49132e+04 -1.23364e+05 3.08447e+04 -9.25188e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -4.03062e+01 1.91023e-04 DD step 171139999 load imb.: force 21.6% Step Time Lambda 171140000 3422800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96334e+03 1.19171e+04 2.09517e+01 7.78875e+01 -8.84362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34646e+04 -1.50186e+04 -1.21940e+05 3.05315e+04 -9.14086e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 -6.30714e+01 2.01352e-04 DD step 171144999 load imb.: force 19.7% Step Time Lambda 171145000 3422900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96150e+03 1.18571e+04 2.24813e+01 6.18921e+01 -8.92835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35881e+04 -1.49797e+04 -1.22948e+05 3.06720e+04 -9.22763e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 4.56781e+01 1.92303e-04 DD step 171149999 load imb.: force 21.6% Step Time Lambda 171150000 3423000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99629e+03 1.17955e+04 2.39835e+01 5.89615e+01 -8.94249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46433e+04 -1.50424e+04 -1.24236e+05 3.06361e+04 -9.35998e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 7.10976e+01 2.14476e-04 DD step 171154999 load imb.: force 23.2% Step Time Lambda 171155000 3423100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90210e+03 1.17691e+04 1.50585e+01 3.66563e+01 -8.92821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42473e+04 -1.48634e+04 -1.23670e+05 3.12718e+04 -9.23982e+04 Temperature Pressure (bar) Constr. rmsd 3.06279e+02 6.99524e+01 1.93689e-04 DD step 171159999 load imb.: force 19.3% Step Time Lambda 171160000 3423200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12498e+03 1.19628e+04 2.12660e+01 5.11119e+01 -8.90909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41052e+04 -1.51324e+04 -1.23168e+05 3.00806e+04 -9.30877e+04 Temperature Pressure (bar) Constr. rmsd 2.94613e+02 1.09455e+01 1.89678e-04 DD step 171164999 load imb.: force 19.8% Step Time Lambda 171165000 3423300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89700e+03 1.19641e+04 1.68051e+01 6.54530e+01 -8.88237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42228e+04 -1.50796e+04 -1.23183e+05 3.07959e+04 -9.23867e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 1.04662e+02 1.98731e-04 DD step 171169999 load imb.: force 21.7% Step Time Lambda 171170000 3423400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93248e+03 1.19284e+04 2.04041e+01 5.35549e+01 -8.94970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34546e+04 -1.50303e+04 -1.23047e+05 3.02046e+04 -9.28425e+04 Temperature Pressure (bar) Constr. rmsd 2.95827e+02 -1.98674e+01 1.91194e-04 DD step 171174999 load imb.: force 24.3% Step Time Lambda 171175000 3423500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83138e+03 1.20698e+04 2.67624e+01 6.18029e+01 -8.88153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43855e+04 -1.50431e+04 -1.23254e+05 3.07367e+04 -9.25173e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 -4.13447e+01 1.99484e-04 DD step 171179999 load imb.: force 23.3% Step Time Lambda 171180000 3423600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83814e+03 1.20037e+04 1.44171e+01 6.62417e+01 -8.89013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41638e+04 -1.50429e+04 -1.23185e+05 3.04330e+04 -9.27524e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 -6.55908e+01 1.93447e-04 DD step 171184999 load imb.: force 23.4% Step Time Lambda 171185000 3423700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97430e+03 1.19122e+04 2.10463e+01 4.58951e+01 -8.93721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35679e+04 -1.49512e+04 -1.22938e+05 3.05700e+04 -9.23678e+04 Temperature Pressure (bar) Constr. rmsd 2.99406e+02 4.15745e+00 1.93697e-04 DD step 171189999 load imb.: force 22.2% Step Time Lambda 171190000 3423800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97459e+03 1.18748e+04 2.28282e+01 8.74997e+01 -8.88082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40359e+04 -1.49996e+04 -1.22884e+05 3.10699e+04 -9.18140e+04 Temperature Pressure (bar) Constr. rmsd 3.04302e+02 -6.59733e+01 2.10519e-04 DD step 171194999 load imb.: force 21.8% Step Time Lambda 171195000 3423900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01170e+03 1.18384e+04 2.75317e+01 3.85819e+01 -8.89976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42367e+04 -1.49552e+04 -1.23273e+05 3.03091e+04 -9.29641e+04 Temperature Pressure (bar) Constr. rmsd 2.96851e+02 1.09515e+02 1.91192e-04 DD step 171199999 load imb.: force 20.9% Step Time Lambda 171200000 3424000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17440e+03 1.18561e+04 2.77875e+01 4.47982e+01 -8.93544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37397e+04 -1.51715e+04 -1.23163e+05 3.05680e+04 -9.25945e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 5.32797e+01 1.96327e-04 DD step 171204999 load imb.: force 20.4% Step Time Lambda 171205000 3424100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94400e+03 1.21184e+04 2.22779e+01 5.31913e+01 -8.90912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39476e+04 -1.50728e+04 -1.22974e+05 3.07004e+04 -9.22734e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 6.35791e+01 2.00467e-04 DD step 171209999 load imb.: force 19.7% Step Time Lambda 171210000 3424200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85520e+03 1.19790e+04 1.04088e+01 3.84825e+01 -8.91379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36515e+04 -1.50349e+04 -1.22941e+05 3.03848e+04 -9.25565e+04 Temperature Pressure (bar) Constr. rmsd 2.97592e+02 1.37880e+01 2.00678e-04 DD step 171214999 load imb.: force 20.7% Step Time Lambda 171215000 3424300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78639e+03 1.19433e+04 3.50822e+01 5.11624e+01 -8.88104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36846e+04 -1.48355e+04 -1.22515e+05 3.03865e+04 -9.21281e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 3.93916e+01 1.96317e-04 DD step 171219999 load imb.: force 24.4% Step Time Lambda 171220000 3424400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94198e+03 1.18403e+04 2.74113e+01 6.06520e+01 -8.91717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37730e+04 -1.48704e+04 -1.22945e+05 3.07938e+04 -9.21510e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 -2.59160e+01 1.92708e-04 DD step 171224999 load imb.: force 21.1% Step Time Lambda 171225000 3424500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02969e+03 1.17589e+04 1.81260e+01 5.86187e+01 -8.95792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36449e+04 -1.50068e+04 -1.23366e+05 3.03442e+04 -9.30213e+04 Temperature Pressure (bar) Constr. rmsd 2.97194e+02 -8.04705e+01 1.96627e-04 DD step 171229999 load imb.: force 20.7% Step Time Lambda 171230000 3424600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03093e+03 1.17552e+04 9.40221e+00 5.13637e+01 -8.91060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.51232e+04 -1.23228e+05 3.07772e+04 -9.24504e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 2.14921e+01 1.92014e-04 DD step 171234999 load imb.: force 20.9% Step Time Lambda 171235000 3424700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79325e+03 1.17894e+04 1.59554e+01 4.50212e+01 -8.88475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39129e+04 -1.48393e+04 -1.22956e+05 3.00774e+04 -9.28786e+04 Temperature Pressure (bar) Constr. rmsd 2.94581e+02 3.57071e+01 1.96027e-04 DD step 171239999 load imb.: force 22.0% Step Time Lambda 171240000 3424800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90165e+03 1.17933e+04 1.10754e+01 6.15995e+01 -8.86314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40764e+04 -1.48839e+04 -1.22824e+05 3.09725e+04 -9.18516e+04 Temperature Pressure (bar) Constr. rmsd 3.03348e+02 2.89133e+01 1.96778e-04 DD step 171244999 load imb.: force 22.3% Step Time Lambda 171245000 3424900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93989e+03 1.19170e+04 3.26326e+01 7.12251e+01 -8.97266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37663e+04 -1.49863e+04 -1.23518e+05 3.11484e+04 -9.23700e+04 Temperature Pressure (bar) Constr. rmsd 3.05071e+02 -4.91160e+01 1.88645e-04 DD step 171249999 load imb.: force 18.3% Step Time Lambda 171250000 3425000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05103e+03 1.18929e+04 1.07824e+01 6.13231e+01 -8.93942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34575e+04 -1.49237e+04 -1.22759e+05 3.08103e+04 -9.19491e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 -8.79681e+01 1.90118e-04 DD step 171254999 load imb.: force 20.2% Step Time Lambda 171255000 3425100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88616e+03 1.20259e+04 1.85397e+01 7.09636e+01 -8.96501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40434e+04 -1.49759e+04 -1.23668e+05 3.05705e+04 -9.30974e+04 Temperature Pressure (bar) Constr. rmsd 2.99411e+02 -5.51312e+01 1.88331e-04 DD step 171259999 load imb.: force 22.2% Step Time Lambda 171260000 3425200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14504e+03 1.16964e+04 1.05349e+01 5.76687e+01 -8.88009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36906e+04 -1.50145e+04 -1.22596e+05 3.03513e+04 -9.22450e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 3.09574e+01 1.96410e-04 DD step 171264999 load imb.: force 24.4% Step Time Lambda 171265000 3425300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99376e+03 1.17895e+04 9.74713e+00 6.67066e+01 -8.93365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34309e+04 -1.49889e+04 -1.22897e+05 3.09189e+04 -9.19777e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 -6.64295e+01 1.97870e-04 DD step 171269999 load imb.: force 24.4% Step Time Lambda 171270000 3425400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07407e+03 1.18203e+04 1.48192e+01 5.46406e+01 -8.98992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37531e+04 -1.49375e+04 -1.23626e+05 3.06155e+04 -9.30104e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 7.21269e-01 2.00714e-04 DD step 171274999 load imb.: force 19.2% Step Time Lambda 171275000 3425500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04774e+03 1.19411e+04 9.49184e+00 7.25797e+01 -8.87552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40176e+04 -1.50519e+04 -1.22754e+05 3.06117e+04 -9.21422e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -1.35376e+00 2.01986e-04 DD step 171279999 load imb.: force 21.5% Step Time Lambda 171280000 3425600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01716e+03 1.20740e+04 2.66609e+01 6.37971e+01 -8.93544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43074e+04 -1.50583e+04 -1.23539e+05 3.07022e+04 -9.28363e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 -5.39408e+01 1.92468e-04 DD step 171284999 load imb.: force 23.6% Step Time Lambda 171285000 3425700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93581e+03 1.18862e+04 2.57512e+01 5.96249e+01 -8.89917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34115e+04 -1.50930e+04 -1.22589e+05 3.06492e+04 -9.19396e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 -4.70423e+01 1.93747e-04 DD step 171289999 load imb.: force 21.5% Step Time Lambda 171290000 3425800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19930e+03 1.21668e+04 1.71383e+01 6.09964e+01 -8.91422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42560e+04 -1.51911e+04 -1.23145e+05 3.07435e+04 -9.24015e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 7.29432e+01 1.88125e-04 DD step 171294999 load imb.: force 22.9% Step Time Lambda 171295000 3425900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00147e+03 1.20184e+04 1.10943e+01 7.00199e+01 -8.85049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43431e+04 -1.50184e+04 -1.22765e+05 3.07195e+04 -9.20459e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 1.05884e+02 2.09341e-04 DD step 171299999 load imb.: force 21.0% Step Time Lambda 171300000 3426000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98308e+03 1.19959e+04 1.15519e+01 5.76115e+01 -8.93377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39793e+04 -1.48795e+04 -1.23148e+05 3.01693e+04 -9.29790e+04 Temperature Pressure (bar) Constr. rmsd 2.95481e+02 3.20777e+01 1.83163e-04 DD step 171304999 load imb.: force 22.2% Step Time Lambda 171305000 3426100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97692e+03 1.19942e+04 2.92854e+01 3.91514e+01 -8.91726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41057e+04 -1.49949e+04 -1.23234e+05 3.05998e+04 -9.26338e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 7.98901e+01 1.96355e-04 DD step 171309999 load imb.: force 22.5% Step Time Lambda 171310000 3426200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09453e+03 1.18169e+04 1.87813e+01 6.51375e+01 -8.89763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28018e+04 -1.48497e+04 -1.21632e+05 3.07648e+04 -9.08675e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 -4.03669e+01 1.94283e-04 DD step 171314999 load imb.: force 22.5% Step Time Lambda 171315000 3426300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13162e+03 1.19803e+04 1.28717e+01 5.83465e+01 -8.99220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46397e+04 -1.52367e+04 -1.24615e+05 3.00512e+04 -9.45640e+04 Temperature Pressure (bar) Constr. rmsd 2.94325e+02 8.29562e+01 1.99305e-04 DD step 171319999 load imb.: force 24.0% Step Time Lambda 171320000 3426400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12279e+03 1.19764e+04 8.87710e+00 7.41255e+01 -8.93301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.51829e+04 -1.23818e+05 3.06285e+04 -9.31899e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 7.75754e+01 1.93233e-04 DD step 171324999 load imb.: force 24.6% Step Time Lambda 171325000 3426500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17761e+03 1.17836e+04 1.40522e+01 5.38975e+01 -8.88867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40471e+04 -1.51384e+04 -1.23043e+05 3.06809e+04 -9.23621e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 4.63437e+01 1.98160e-04 DD step 171329999 load imb.: force 25.4% Step Time Lambda 171330000 3426600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08151e+03 1.17426e+04 1.11822e+01 5.55467e+01 -8.89795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34945e+04 -1.49715e+04 -1.22555e+05 3.02996e+04 -9.22552e+04 Temperature Pressure (bar) Constr. rmsd 2.96757e+02 -5.53809e+01 1.84401e-04 DD step 171334999 load imb.: force 20.2% Step Time Lambda 171335000 3426700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88383e+03 1.19647e+04 1.51147e+01 7.15304e+01 -8.91160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32481e+04 -1.49737e+04 -1.22403e+05 3.11630e+04 -9.12396e+04 Temperature Pressure (bar) Constr. rmsd 3.05213e+02 3.36235e+01 2.08237e-04 DD step 171339999 load imb.: force 21.0% Step Time Lambda 171340000 3426800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05723e+03 1.20990e+04 9.42795e+00 4.12593e+01 -8.93963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42383e+04 -1.51412e+04 -1.23569e+05 3.11112e+04 -9.24577e+04 Temperature Pressure (bar) Constr. rmsd 3.04707e+02 7.06696e-01 2.08516e-04 DD step 171344999 load imb.: force 20.4% Step Time Lambda 171345000 3426900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07138e+03 1.18442e+04 1.16605e+01 6.65074e+01 -8.90656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38644e+04 -1.50278e+04 -1.22964e+05 3.03600e+04 -9.26041e+04 Temperature Pressure (bar) Constr. rmsd 2.97349e+02 1.04357e+02 1.88702e-04 DD step 171349999 load imb.: force 21.7% Step Time Lambda 171350000 3427000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95847e+03 1.18434e+04 1.25596e+01 5.44946e+01 -8.96284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34212e+04 -1.49755e+04 -1.23156e+05 3.11941e+04 -9.19620e+04 Temperature Pressure (bar) Constr. rmsd 3.05518e+02 -8.52737e+01 2.01036e-04 DD step 171354999 load imb.: force 23.8% Step Time Lambda 171355000 3427100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91296e+03 1.18234e+04 1.48204e+01 5.28823e+01 -8.84813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38085e+04 -1.49901e+04 -1.22476e+05 3.08083e+04 -9.16676e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 8.33328e+01 1.91599e-04 DD step 171359999 load imb.: force 23.1% Step Time Lambda 171360000 3427200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05503e+03 1.21301e+04 2.03676e+01 5.26214e+01 -8.96645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40822e+04 -1.51030e+04 -1.23592e+05 3.04698e+04 -9.31217e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 -1.36979e+02 2.02352e-04 DD step 171364999 load imb.: force 20.6% Step Time Lambda 171365000 3427300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06738e+03 1.18481e+04 2.10378e+01 5.33666e+01 -8.98197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43451e+04 -1.51346e+04 -1.24310e+05 3.02284e+04 -9.40812e+04 Temperature Pressure (bar) Constr. rmsd 2.96060e+02 1.56409e+01 1.90901e-04 DD step 171369999 load imb.: force 22.1% Step Time Lambda 171370000 3427400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98811e+03 1.18138e+04 1.71066e+01 4.33992e+01 -8.93366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36749e+04 -1.49770e+04 -1.23126e+05 3.06844e+04 -9.24416e+04 Temperature Pressure (bar) Constr. rmsd 3.00527e+02 -1.04752e+01 1.95341e-04 DD step 171374999 load imb.: force 20.8% Step Time Lambda 171375000 3427500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08657e+03 1.19285e+04 1.46778e+01 6.52907e+01 -8.89731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41503e+04 -1.51059e+04 -1.23134e+05 3.02740e+04 -9.28603e+04 Temperature Pressure (bar) Constr. rmsd 2.96507e+02 9.59130e+01 1.96618e-04 DD step 171379999 load imb.: force 21.3% Step Time Lambda 171380000 3427600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98903e+03 1.17301e+04 1.64118e+01 4.44887e+01 -8.91961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34385e+04 -1.50136e+04 -1.22868e+05 3.05520e+04 -9.23162e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 1.06365e+01 2.11080e-04 DD step 171384999 load imb.: force 22.6% Step Time Lambda 171385000 3427700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08466e+03 1.19655e+04 1.53468e+01 6.50892e+01 -8.95310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37992e+04 -1.50370e+04 -1.23237e+05 3.07590e+04 -9.24776e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 -7.32642e+01 2.11963e-04 DD step 171389999 load imb.: force 23.0% Step Time Lambda 171390000 3427800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01851e+03 1.18796e+04 1.90438e+01 7.82887e+01 -8.96800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40870e+04 -1.48773e+04 -1.23649e+05 3.01776e+04 -9.34712e+04 Temperature Pressure (bar) Constr. rmsd 2.95563e+02 -2.56603e+01 1.83467e-04 DD step 171394999 load imb.: force 22.5% Step Time Lambda 171395000 3427900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00924e+03 1.19634e+04 1.89014e+01 5.14636e+01 -8.93512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43316e+04 -1.51916e+04 -1.23831e+05 3.06401e+04 -9.31912e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -2.00377e+01 1.90308e-04 DD step 171399999 load imb.: force 20.4% Step Time Lambda 171400000 3428000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10194e+03 1.17457e+04 2.20964e+01 6.76222e+01 -8.90448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41025e+04 -1.49845e+04 -1.23194e+05 3.09564e+04 -9.22381e+04 Temperature Pressure (bar) Constr. rmsd 3.03190e+02 -2.87873e+01 2.08135e-04 DD step 171404999 load imb.: force 23.0% Step Time Lambda 171405000 3428100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02114e+03 1.20364e+04 2.11828e+01 7.23078e+01 -8.92441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38172e+04 -1.50864e+04 -1.22997e+05 3.06524e+04 -9.23443e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 -4.86221e+01 2.08556e-04 DD step 171409999 load imb.: force 23.5% Step Time Lambda 171410000 3428200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02847e+03 1.17953e+04 1.73287e+01 6.09119e+01 -8.98514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36369e+04 -1.49646e+04 -1.23551e+05 3.05383e+04 -9.30126e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -4.86804e+01 1.90206e-04 DD step 171414999 load imb.: force 24.2% Step Time Lambda 171415000 3428300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99388e+03 1.16900e+04 1.92840e+01 6.88549e+01 -8.93687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35909e+04 -1.50112e+04 -1.23199e+05 3.10172e+04 -9.21816e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 1.63199e+02 2.00281e-04 DD step 171419999 load imb.: force 22.6% Step Time Lambda 171420000 3428400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97462e+03 1.19171e+04 1.27773e+01 4.86983e+01 -8.87868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37627e+04 -1.50200e+04 -1.22616e+05 3.04461e+04 -9.21701e+04 Temperature Pressure (bar) Constr. rmsd 2.98192e+02 4.21924e+01 2.01795e-04 DD step 171424999 load imb.: force 23.2% Step Time Lambda 171425000 3428500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97098e+03 1.18237e+04 1.64464e+01 4.94330e+01 -8.95649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34609e+04 -1.49089e+04 -1.23074e+05 3.09760e+04 -9.20982e+04 Temperature Pressure (bar) Constr. rmsd 3.03383e+02 3.74379e+01 1.89749e-04 DD step 171429999 load imb.: force 20.7% Step Time Lambda 171430000 3428600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17928e+03 1.18701e+04 7.49747e+00 4.92133e+01 -8.94385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37815e+04 -1.51293e+04 -1.23243e+05 3.09239e+04 -9.23193e+04 Temperature Pressure (bar) Constr. rmsd 3.02872e+02 5.22096e+01 1.97803e-04 DD step 171434999 load imb.: force 21.0% Step Time Lambda 171435000 3428700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13095e+03 1.20138e+04 1.42495e+01 5.27868e+01 -8.93528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37457e+04 -1.51747e+04 -1.23061e+05 3.06085e+04 -9.24529e+04 Temperature Pressure (bar) Constr. rmsd 2.99783e+02 -5.34203e+01 1.97567e-04 DD step 171439999 load imb.: force 20.8% Step Time Lambda 171440000 3428800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22096e+03 1.18959e+04 9.84124e+00 6.88021e+01 -8.91351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39347e+04 -1.51268e+04 -1.23001e+05 3.07350e+04 -9.22661e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -1.35398e+01 1.98005e-04 DD step 171444999 load imb.: force 21.9% Step Time Lambda 171445000 3428900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02040e+03 1.18226e+04 2.86131e+01 4.21434e+01 -8.95321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35097e+04 -1.50128e+04 -1.23141e+05 3.06203e+04 -9.25206e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 -1.06809e+02 1.96246e-04 DD step 171449999 load imb.: force 19.6% Step Time Lambda 171450000 3429000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95794e+03 1.18947e+04 1.50789e+01 6.15206e+01 -8.90371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35407e+04 -1.49126e+04 -1.22561e+05 3.06374e+04 -9.19237e+04 Temperature Pressure (bar) Constr. rmsd 3.00066e+02 6.93483e+00 1.92654e-04 DD step 171454999 load imb.: force 18.9% Step Time Lambda 171455000 3429100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16323e+03 1.18710e+04 1.74151e+01 8.28146e+01 -8.88560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40438e+04 -1.50075e+04 -1.22773e+05 3.03277e+04 -9.24451e+04 Temperature Pressure (bar) Constr. rmsd 2.97032e+02 -6.04644e+01 1.91816e-04 DD step 171459999 load imb.: force 22.7% Step Time Lambda 171460000 3429200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98829e+03 1.18072e+04 8.96425e+00 4.93387e+01 -8.96011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36122e+04 -1.49086e+04 -1.23268e+05 3.04539e+04 -9.28142e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 2.70465e+01 2.01251e-04 DD step 171464999 load imb.: force 22.5% Step Time Lambda 171465000 3429300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94721e+03 1.20669e+04 1.33182e+01 6.95242e+01 -8.89935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38176e+04 -1.50243e+04 -1.22739e+05 3.12526e+04 -9.14859e+04 Temperature Pressure (bar) Constr. rmsd 3.06092e+02 2.25700e+01 1.98490e-04 DD step 171469999 load imb.: force 21.6% Step Time Lambda 171470000 3429400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07647e+03 1.17588e+04 8.11980e+00 5.19066e+01 -8.96771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39950e+04 -1.49568e+04 -1.23734e+05 3.04719e+04 -9.32618e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 5.33269e+01 2.02615e-04 Writing checkpoint, step 171473655 at Tue Apr 7 15:52:38 2015 DD step 171474999 load imb.: force 19.3% Step Time Lambda 171475000 3429500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17021e+03 1.19693e+04 1.65929e+01 6.20089e+01 -8.89436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40568e+04 -1.51001e+04 -1.22882e+05 3.04410e+04 -9.24414e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 6.33818e+00 2.06352e-04 DD step 171479999 load imb.: force 19.0% Step Time Lambda 171480000 3429600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17968e+03 1.16915e+04 1.78919e+01 6.49506e+01 -8.92858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35922e+04 -1.50175e+04 -1.22941e+05 3.08066e+04 -9.21348e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 4.00061e+00 1.91429e-04 DD step 171484999 load imb.: force 22.6% Step Time Lambda 171485000 3429700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93526e+03 1.20609e+04 1.95066e+01 7.19552e+01 -8.90566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37986e+04 -1.49722e+04 -1.22740e+05 3.05628e+04 -9.21770e+04 Temperature Pressure (bar) Constr. rmsd 2.99335e+02 -4.04928e+01 1.99976e-04 DD step 171489999 load imb.: force 22.7% Step Time Lambda 171490000 3429800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06844e+03 1.18847e+04 1.48353e+01 8.55686e+01 -8.93843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40158e+04 -1.50264e+04 -1.23373e+05 3.03912e+04 -9.29817e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 9.93781e+01 1.86625e-04 DD step 171494999 load imb.: force 23.4% Step Time Lambda 171495000 3429900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21185e+03 1.19054e+04 1.78627e+01 5.57167e+01 -8.92066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39224e+04 -1.51245e+04 -1.23063e+05 3.03342e+04 -9.27284e+04 Temperature Pressure (bar) Constr. rmsd 2.97096e+02 -2.33827e+01 2.01228e-04 DD step 171499999 load imb.: force 21.5% Step Time Lambda 171500000 3430000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13106e+03 1.21669e+04 1.00372e+01 6.84863e+01 -8.94104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50145e+04 -1.52528e+04 -1.24301e+05 3.10394e+04 -9.32618e+04 Temperature Pressure (bar) Constr. rmsd 3.04003e+02 5.69108e+01 2.05222e-04 DD step 171504999 load imb.: force 21.7% Step Time Lambda 171505000 3430100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05539e+03 1.22372e+04 2.34626e+01 7.01144e+01 -8.87620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45982e+04 -1.51397e+04 -1.23114e+05 3.07054e+04 -9.24084e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 1.42925e+02 2.04232e-04 DD step 171509999 load imb.: force 22.1% Step Time Lambda 171510000 3430200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18271e+03 1.20190e+04 1.23341e+01 6.13465e+01 -8.99491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38422e+04 -1.49887e+04 -1.23505e+05 3.10432e+04 -9.24616e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 2.50620e+01 1.91131e-04 DD step 171514999 load imb.: force 20.5% Step Time Lambda 171515000 3430300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10376e+03 1.18442e+04 2.05334e+01 5.58288e+01 -8.96070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38929e+04 -1.50611e+04 -1.23537e+05 3.06231e+04 -9.29136e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 6.75056e+01 1.84079e-04 DD step 171519999 load imb.: force 21.6% Step Time Lambda 171520000 3430400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11815e+03 1.21019e+04 2.09462e+01 6.85759e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43310e+04 -1.50718e+04 -1.23471e+05 3.05504e+04 -9.29202e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 4.15480e+00 1.98222e-04 DD step 171524999 load imb.: force 22.3% Step Time Lambda 171525000 3430500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94057e+03 1.18978e+04 1.13254e+01 4.46086e+01 -8.90305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43797e+04 -1.50686e+04 -1.23584e+05 3.12225e+04 -9.23620e+04 Temperature Pressure (bar) Constr. rmsd 3.05796e+02 -2.04250e+01 2.06844e-04 DD step 171529999 load imb.: force 26.2% Step Time Lambda 171530000 3430600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19956e+03 1.19544e+04 2.06186e+01 3.90400e+01 -8.92256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48283e+04 -1.52267e+04 -1.24067e+05 3.06751e+04 -9.33918e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 6.47807e+01 2.14313e-04 DD step 171534999 load imb.: force 20.6% Step Time Lambda 171535000 3430700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16681e+03 1.20756e+04 1.13464e+01 5.01067e+01 -8.92227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41788e+04 -1.51625e+04 -1.23260e+05 3.04835e+04 -9.27766e+04 Temperature Pressure (bar) Constr. rmsd 2.98558e+02 3.29350e+01 1.88049e-04 DD step 171539999 load imb.: force 23.0% Step Time Lambda 171540000 3430800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00418e+03 1.18243e+04 2.00225e+01 6.16888e+01 -8.90951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38670e+04 -1.49124e+04 -1.22964e+05 3.11033e+04 -9.18610e+04 Temperature Pressure (bar) Constr. rmsd 3.04629e+02 -3.96918e+01 2.07471e-04 DD step 171544999 load imb.: force 21.3% Step Time Lambda 171545000 3430900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31355e+03 1.18722e+04 1.21230e+01 5.22919e+01 -8.98607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40428e+04 -1.51023e+04 -1.23756e+05 3.01860e+04 -9.35696e+04 Temperature Pressure (bar) Constr. rmsd 2.95645e+02 -4.38646e+01 2.02892e-04 DD step 171549999 load imb.: force 21.2% Step Time Lambda 171550000 3431000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10435e+03 1.18705e+04 2.27297e+01 6.14205e+01 -8.93343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40758e+04 -1.51356e+04 -1.23487e+05 3.10942e+04 -9.23926e+04 Temperature Pressure (bar) Constr. rmsd 3.04540e+02 -7.96026e+00 1.98450e-04 DD step 171554999 load imb.: force 18.8% Step Time Lambda 171555000 3431100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21041e+03 1.18687e+04 2.02763e+01 8.07779e+01 -8.91205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39343e+04 -1.50943e+04 -1.22969e+05 3.03774e+04 -9.25915e+04 Temperature Pressure (bar) Constr. rmsd 2.97519e+02 8.17036e+01 1.93738e-04 DD step 171559999 load imb.: force 22.0% Step Time Lambda 171560000 3431200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23395e+03 1.20992e+04 1.63907e+01 4.35684e+01 -8.97113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42870e+04 -1.50628e+04 -1.23668e+05 3.03272e+04 -9.33408e+04 Temperature Pressure (bar) Constr. rmsd 2.97028e+02 -7.14084e+01 1.93473e-04 DD step 171564999 load imb.: force 22.0% Step Time Lambda 171565000 3431300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06028e+03 1.20342e+04 1.22807e+01 6.32049e+01 -8.95723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37691e+04 -1.49623e+04 -1.23134e+05 3.07329e+04 -9.24008e+04 Temperature Pressure (bar) Constr. rmsd 3.01001e+02 -4.73330e+01 2.02566e-04 DD step 171569999 load imb.: force 24.6% Step Time Lambda 171570000 3431400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98327e+03 1.19154e+04 1.82412e+01 5.90579e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40561e+04 -1.51179e+04 -1.23399e+05 3.07072e+04 -9.26920e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 5.38602e+01 1.89595e-04 DD step 171574999 load imb.: force 19.3% Step Time Lambda 171575000 3431500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03702e+03 1.18350e+04 1.75298e+01 4.16246e+01 -8.94356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39035e+04 -1.49784e+04 -1.23386e+05 3.08375e+04 -9.25487e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 -7.10300e+01 2.00197e-04 DD step 171579999 load imb.: force 19.3% Step Time Lambda 171580000 3431600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97342e+03 1.19194e+04 2.71014e+01 6.26537e+01 -8.93600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40900e+04 -1.48292e+04 -1.23297e+05 3.06223e+04 -9.26743e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 1.47245e+01 1.90211e-04 DD step 171584999 load imb.: force 19.6% Step Time Lambda 171585000 3431700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27819e+03 1.19777e+04 3.11439e+01 4.07684e+01 -9.01273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46161e+04 -1.52120e+04 -1.24627e+05 3.06422e+04 -9.39853e+04 Temperature Pressure (bar) Constr. rmsd 3.00113e+02 7.28244e+01 1.97258e-04 DD step 171589999 load imb.: force 20.0% Step Time Lambda 171590000 3431800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98927e+03 1.19406e+04 1.14493e+01 7.56207e+01 -8.94659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35413e+04 -1.50376e+04 -1.23028e+05 3.05737e+04 -9.24541e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 -3.97227e+01 2.06537e-04 DD step 171594999 load imb.: force 22.1% Step Time Lambda 171595000 3431900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99931e+03 1.19717e+04 1.51642e+01 5.39460e+01 -8.95604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47669e+04 -1.51800e+04 -1.24467e+05 3.08710e+04 -9.35961e+04 Temperature Pressure (bar) Constr. rmsd 3.02354e+02 5.17476e+01 1.84203e-04 DD step 171599999 load imb.: force 22.4% Step Time Lambda 171600000 3432000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99537e+03 1.19662e+04 1.14766e+01 5.05684e+01 -8.98652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38630e+04 -1.49463e+04 -1.23651e+05 3.10347e+04 -9.26163e+04 Temperature Pressure (bar) Constr. rmsd 3.03957e+02 3.42149e+01 1.95156e-04 DD step 171604999 load imb.: force 20.1% Step Time Lambda 171605000 3432100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27702e+03 1.16144e+04 2.01615e+01 6.32738e+01 -8.95309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39401e+04 -1.50691e+04 -1.23565e+05 3.06012e+04 -9.29641e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 2.80289e+01 1.93793e-04 DD step 171609999 load imb.: force 23.5% Step Time Lambda 171610000 3432200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07521e+03 1.19122e+04 2.36834e+01 5.49382e+01 -8.98347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42060e+04 -1.51175e+04 -1.24092e+05 3.03357e+04 -9.37565e+04 Temperature Pressure (bar) Constr. rmsd 2.97111e+02 6.63273e+01 2.02228e-04 DD step 171614999 load imb.: force 22.1% Step Time Lambda 171615000 3432300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04018e+03 1.20489e+04 2.03452e+01 6.09548e+01 -8.88706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45777e+04 -1.51017e+04 -1.23380e+05 3.06489e+04 -9.27307e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 5.43684e+01 2.13214e-04 DD step 171619999 load imb.: force 22.3% Step Time Lambda 171620000 3432400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30472e+03 1.19814e+04 1.89279e+01 5.38751e+01 -8.98129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39327e+04 -1.50834e+04 -1.23470e+05 3.10570e+04 -9.24130e+04 Temperature Pressure (bar) Constr. rmsd 3.04176e+02 2.55762e+01 1.99455e-04 DD step 171624999 load imb.: force 20.1% Step Time Lambda 171625000 3432500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02564e+03 1.18862e+04 2.51481e+01 5.38147e+01 -8.95492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41111e+04 -1.50869e+04 -1.23756e+05 3.08298e+04 -9.29265e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 -1.06671e+02 2.17497e-04 DD step 171629999 load imb.: force 23.3% Step Time Lambda 171630000 3432600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05116e+03 1.17055e+04 1.04216e+01 5.92241e+01 -8.92135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38411e+04 -1.50652e+04 -1.23293e+05 3.03323e+04 -9.29612e+04 Temperature Pressure (bar) Constr. rmsd 2.97078e+02 -2.66365e+01 1.89991e-04 DD step 171634999 load imb.: force 23.8% Step Time Lambda 171635000 3432700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08732e+03 1.18165e+04 2.87502e+01 5.80769e+01 -8.90633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39071e+04 -1.49933e+04 -1.22973e+05 3.05153e+04 -9.24578e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 -1.35926e+01 1.93483e-04 DD step 171639999 load imb.: force 18.5% Step Time Lambda 171640000 3432800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24997e+03 1.19803e+04 1.49037e+01 5.16311e+01 -9.01500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38931e+04 -1.50799e+04 -1.23826e+05 3.10169e+04 -9.28093e+04 Temperature Pressure (bar) Constr. rmsd 3.03783e+02 -1.28013e+01 1.90960e-04 DD step 171644999 load imb.: force 19.9% Step Time Lambda 171645000 3432900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08723e+03 1.17657e+04 1.99267e+01 7.04182e+01 -8.93220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38847e+04 -1.50107e+04 -1.23274e+05 3.08642e+04 -9.24100e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 -1.22920e+01 2.08635e-04 DD step 171649999 load imb.: force 22.8% Step Time Lambda 171650000 3433000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13908e+03 1.15594e+04 2.59216e+01 5.44749e+01 -8.94807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33772e+04 -1.47429e+04 -1.22822e+05 3.00396e+04 -9.27824e+04 Temperature Pressure (bar) Constr. rmsd 2.94211e+02 2.21834e+01 1.93178e-04 DD step 171654999 load imb.: force 21.2% Step Time Lambda 171655000 3433100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17369e+03 1.20452e+04 1.45518e+01 8.25064e+01 -8.96727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36704e+04 -1.50044e+04 -1.23032e+05 3.06003e+04 -9.24313e+04 Temperature Pressure (bar) Constr. rmsd 2.99703e+02 1.72105e+01 1.94004e-04 DD step 171659999 load imb.: force 22.9% Step Time Lambda 171660000 3433200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17295e+03 1.20016e+04 1.29792e+01 5.65186e+01 -8.93157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.51887e+04 -1.23145e+05 3.04122e+04 -9.27331e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -1.50424e+01 1.99348e-04 DD step 171664999 load imb.: force 25.0% Step Time Lambda 171665000 3433300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96007e+03 1.19095e+04 6.92329e+00 6.84798e+01 -9.01907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39249e+04 -1.50348e+04 -1.24205e+05 3.09526e+04 -9.32528e+04 Temperature Pressure (bar) Constr. rmsd 3.03153e+02 -3.09033e-01 2.00329e-04 DD step 171669999 load imb.: force 21.0% Step Time Lambda 171670000 3433400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97421e+03 1.18639e+04 1.96095e+01 5.97397e+01 -8.87761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38075e+04 -1.49428e+04 -1.22609e+05 3.06687e+04 -9.19402e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 4.44265e+01 1.88375e-04 DD step 171674999 load imb.: force 22.5% Step Time Lambda 171675000 3433500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11721e+03 1.18917e+04 2.34087e+01 8.67786e+01 -8.93453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39411e+04 -1.50247e+04 -1.23192e+05 3.11833e+04 -9.20088e+04 Temperature Pressure (bar) Constr. rmsd 3.05412e+02 1.55986e+01 1.93572e-04 DD step 171679999 load imb.: force 21.8% Step Time Lambda 171680000 3433600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04547e+03 1.17107e+04 1.57629e+01 5.97846e+01 -8.93345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34352e+04 -1.49707e+04 -1.22909e+05 3.04892e+04 -9.24194e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -3.62844e+00 1.95111e-04 DD step 171684999 load imb.: force 26.5% Step Time Lambda 171685000 3433700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.17840e+04 1.40380e+01 5.44907e+01 -8.89881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35889e+04 -1.48730e+04 -1.22581e+05 3.09150e+04 -9.16663e+04 Temperature Pressure (bar) Constr. rmsd 3.02785e+02 -3.57571e+01 1.95871e-04 DD step 171689999 load imb.: force 19.2% Step Time Lambda 171690000 3433800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94933e+03 1.18392e+04 1.77675e+01 7.12213e+01 -8.90976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38380e+04 -1.50473e+04 -1.23105e+05 3.08392e+04 -9.22662e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 -5.56626e+01 1.93185e-04 DD step 171694999 load imb.: force 22.1% Step Time Lambda 171695000 3433900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16461e+03 1.16941e+04 1.91707e+01 7.93641e+01 -8.93422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39562e+04 -1.50387e+04 -1.23380e+05 3.05674e+04 -9.28125e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 6.17712e+01 1.95174e-04 DD step 171699999 load imb.: force 21.6% Step Time Lambda 171700000 3434000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07695e+03 1.19151e+04 1.55101e+01 5.34527e+01 -8.95548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42533e+04 -1.50394e+04 -1.23787e+05 3.06011e+04 -9.31854e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -1.63197e+01 2.11838e-04 DD step 171704999 load imb.: force 24.3% Step Time Lambda 171705000 3434100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87608e+03 1.17506e+04 1.64933e+01 5.76750e+01 -8.97647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42829e+04 -1.49475e+04 -1.24294e+05 3.03186e+04 -9.39756e+04 Temperature Pressure (bar) Constr. rmsd 2.96944e+02 5.25382e+00 2.00023e-04 DD step 171709999 load imb.: force 19.9% Step Time Lambda 171710000 3434200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19284e+03 1.19360e+04 5.96000e+00 9.14166e+01 -8.88647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42012e+04 -1.50682e+04 -1.22908e+05 3.08319e+04 -9.20760e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 3.93669e+01 2.15489e-04 DD step 171714999 load imb.: force 23.8% Step Time Lambda 171715000 3434300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15614e+03 1.18693e+04 1.50463e+01 6.80039e+01 -8.95033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43142e+04 -1.50341e+04 -1.23743e+05 3.02788e+04 -9.34645e+04 Temperature Pressure (bar) Constr. rmsd 2.96554e+02 -8.16414e+01 1.93383e-04 DD step 171719999 load imb.: force 22.7% Step Time Lambda 171720000 3434400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95693e+03 1.17519e+04 8.18439e+00 5.67010e+01 -8.88010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39387e+04 -1.48658e+04 -1.22832e+05 3.08895e+04 -9.19423e+04 Temperature Pressure (bar) Constr. rmsd 3.02535e+02 2.30827e+01 1.94658e-04 DD step 171724999 load imb.: force 18.5% Step Time Lambda 171725000 3434500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14003e+03 1.18679e+04 1.76318e+01 6.41986e+01 -8.89966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45659e+04 -1.52468e+04 -1.23720e+05 3.03307e+04 -9.33888e+04 Temperature Pressure (bar) Constr. rmsd 2.97062e+02 9.94936e+01 1.93919e-04 DD step 171729999 load imb.: force 22.5% Step Time Lambda 171730000 3434600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10083e+03 1.20590e+04 1.79215e+01 6.66113e+01 -8.97192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39257e+04 -1.51038e+04 -1.23504e+05 3.09872e+04 -9.25172e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 -4.00034e+01 2.00170e-04 DD step 171734999 load imb.: force 23.3% Step Time Lambda 171735000 3434700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89790e+03 1.19402e+04 2.31702e+01 7.79476e+01 -8.92083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33542e+04 -1.48945e+04 -1.22518e+05 3.02029e+04 -9.23149e+04 Temperature Pressure (bar) Constr. rmsd 2.95811e+02 -8.25624e+01 1.98557e-04 DD step 171739999 load imb.: force 25.0% Step Time Lambda 171740000 3434800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03454e+03 1.16658e+04 1.69961e+01 4.16896e+01 -8.91741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37067e+04 -1.50217e+04 -1.23144e+05 3.03216e+04 -9.28219e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 4.79644e+01 1.99776e-04 DD step 171744999 load imb.: force 24.1% Step Time Lambda 171745000 3434900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93774e+03 1.18840e+04 3.20511e+01 6.43290e+01 -8.86430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39584e+04 -1.49405e+04 -1.22624e+05 3.08367e+04 -9.17870e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 -8.27207e+00 1.84395e-04 DD step 171749999 load imb.: force 22.1% Step Time Lambda 171750000 3435000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97842e+03 1.18634e+04 3.07221e+01 6.91936e+01 -8.95142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35697e+04 -1.50351e+04 -1.23177e+05 3.07431e+04 -9.24342e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 -9.04955e+01 2.01725e-04 DD step 171754999 load imb.: force 22.4% Step Time Lambda 171755000 3435100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07012e+03 1.18004e+04 1.04887e+01 6.90688e+01 -8.90929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35865e+04 -1.48816e+04 -1.22611e+05 3.08858e+04 -9.17250e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 8.57327e+00 1.94063e-04 DD step 171759999 load imb.: force 21.5% Step Time Lambda 171760000 3435200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01553e+03 1.19747e+04 1.48292e+01 5.50092e+01 -8.94247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37299e+04 -1.50542e+04 -1.23149e+05 3.05959e+04 -9.25528e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 2.26869e+01 1.81553e-04 DD step 171764999 load imb.: force 22.5% Step Time Lambda 171765000 3435300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00220e+03 1.19051e+04 1.95653e+01 6.11471e+01 -8.95870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40295e+04 -1.51974e+04 -1.23826e+05 3.04643e+04 -9.33615e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 4.56690e+01 2.03465e-04 DD step 171769999 load imb.: force 20.4% Step Time Lambda 171770000 3435400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05603e+03 1.19819e+04 7.70806e+00 6.57827e+01 -9.00555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41824e+04 -1.49974e+04 -1.24124e+05 3.06497e+04 -9.34743e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 2.54979e+01 2.15368e-04 DD step 171774999 load imb.: force 20.3% Step Time Lambda 171775000 3435500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95749e+03 1.18845e+04 2.10564e+01 5.65600e+01 -8.95360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32875e+04 -1.48645e+04 -1.22768e+05 3.04548e+04 -9.23135e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 -2.45700e+01 1.87515e-04 DD step 171779999 load imb.: force 21.9% Step Time Lambda 171780000 3435600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95360e+03 1.20923e+04 2.05313e+01 5.40821e+01 -8.91973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38861e+04 -1.50767e+04 -1.23040e+05 3.09686e+04 -9.20710e+04 Temperature Pressure (bar) Constr. rmsd 3.03310e+02 -2.02685e+01 2.10341e-04 DD step 171784999 load imb.: force 23.3% Step Time Lambda 171785000 3435700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89693e+03 1.18429e+04 1.01100e+01 5.97937e+01 -8.92466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40722e+04 -1.50045e+04 -1.23514e+05 3.03893e+04 -9.31243e+04 Temperature Pressure (bar) Constr. rmsd 2.97636e+02 3.68036e+01 1.84069e-04 DD step 171789999 load imb.: force 21.1% Step Time Lambda 171790000 3435800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21803e+03 1.20008e+04 2.27528e+01 4.83526e+01 -8.89025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45953e+04 -1.51290e+04 -1.23337e+05 3.05333e+04 -9.28035e+04 Temperature Pressure (bar) Constr. rmsd 2.99047e+02 1.30027e+01 2.00436e-04 DD step 171794999 load imb.: force 23.9% Step Time Lambda 171795000 3435900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11486e+03 1.18129e+04 1.40075e+01 7.08395e+01 -8.96410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33541e+04 -1.49520e+04 -1.22934e+05 3.05159e+04 -9.24186e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 -3.86496e+01 1.92290e-04 DD step 171799999 load imb.: force 21.4% Step Time Lambda 171800000 3436000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14248e+03 1.17713e+04 1.01779e+01 7.21529e+01 -8.92087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32667e+04 -1.48152e+04 -1.22295e+05 3.09992e+04 -9.12954e+04 Temperature Pressure (bar) Constr. rmsd 3.03609e+02 4.56209e+01 2.00112e-04 DD step 171804999 load imb.: force 20.9% Step Time Lambda 171805000 3436100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02192e+03 1.19358e+04 1.30480e+01 4.84661e+01 -8.95658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37458e+04 -1.49576e+04 -1.23250e+05 3.04806e+04 -9.27694e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 -1.07407e+02 1.94471e-04 DD step 171809999 load imb.: force 22.3% Step Time Lambda 171810000 3436200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97076e+03 1.18851e+04 1.87233e+01 4.32891e+01 -8.94733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36017e+04 -1.48770e+04 -1.23034e+05 2.99858e+04 -9.30483e+04 Temperature Pressure (bar) Constr. rmsd 2.93684e+02 2.94247e+00 1.89491e-04 DD step 171814999 load imb.: force 26.3% Step Time Lambda 171815000 3436300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11662e+03 1.19295e+04 2.29372e+01 4.85407e+01 -8.92968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37451e+04 -1.50258e+04 -1.22950e+05 3.09744e+04 -9.19757e+04 Temperature Pressure (bar) Constr. rmsd 3.03367e+02 -1.94757e+01 1.94813e-04 DD step 171819999 load imb.: force 26.6% Step Time Lambda 171820000 3436400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04906e+03 1.19568e+04 5.99288e+00 2.37890e+01 -9.00054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37125e+04 -1.51588e+04 -1.23841e+05 3.03661e+04 -9.34750e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 -5.06454e+01 1.85325e-04 DD step 171824999 load imb.: force 23.6% Step Time Lambda 171825000 3436500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11746e+03 1.20734e+04 1.24515e+01 5.86733e+01 -8.93299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41682e+04 -1.51104e+04 -1.23347e+05 3.01190e+04 -9.32275e+04 Temperature Pressure (bar) Constr. rmsd 2.94989e+02 2.25206e+01 1.97336e-04 DD step 171829999 load imb.: force 21.7% Step Time Lambda 171830000 3436600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05023e+03 1.20585e+04 1.86091e+01 7.34795e+01 -8.87693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40121e+04 -1.50187e+04 -1.22599e+05 3.10084e+04 -9.15909e+04 Temperature Pressure (bar) Constr. rmsd 3.03700e+02 7.02072e+01 1.98070e-04 DD step 171834999 load imb.: force 22.8% Step Time Lambda 171835000 3436700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21448e+03 1.19251e+04 2.15653e+01 4.69992e+01 -8.94696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37342e+04 -1.50140e+04 -1.23010e+05 3.07436e+04 -9.22660e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 -4.59031e+01 1.95122e-04 DD step 171839999 load imb.: force 23.2% Step Time Lambda 171840000 3436800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11529e+03 1.18677e+04 1.34110e+01 5.88491e+01 -8.92294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43055e+04 -1.51380e+04 -1.23618e+05 3.09868e+04 -9.26309e+04 Temperature Pressure (bar) Constr. rmsd 3.03488e+02 -5.03657e+01 2.05282e-04 DD step 171844999 load imb.: force 24.2% Step Time Lambda 171845000 3436900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22559e+03 1.19292e+04 2.46955e+01 5.41086e+01 -8.91991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38020e+04 -1.50483e+04 -1.22816e+05 3.07983e+04 -9.20175e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 1.68978e+01 1.90735e-04 DD step 171849999 load imb.: force 20.8% Step Time Lambda 171850000 3437000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88494e+03 1.18065e+04 2.18755e+01 6.48064e+01 -8.94438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37789e+04 -1.49637e+04 -1.23408e+05 3.07465e+04 -9.26618e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 -2.08707e+01 2.06468e-04 DD step 171854999 load imb.: force 23.0% Step Time Lambda 171855000 3437100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93968e+03 1.19663e+04 1.36623e+01 4.81116e+01 -8.92267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.49712e+04 -1.23289e+05 3.10625e+04 -9.22269e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 1.03823e+02 2.11266e-04 DD step 171859999 load imb.: force 22.8% Step Time Lambda 171860000 3437200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10680e+03 1.19802e+04 2.27068e+01 6.72527e+01 -8.96765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36830e+04 -1.51481e+04 -1.23331e+05 3.07860e+04 -9.25447e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 -8.21706e+00 2.02478e-04 DD step 171864999 load imb.: force 22.0% Step Time Lambda 171865000 3437300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99685e+03 1.19586e+04 2.57959e+01 7.50471e+01 -8.90380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39678e+04 -1.49668e+04 -1.22916e+05 3.03787e+04 -9.25377e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -1.23815e+01 1.90592e-04 DD step 171869999 load imb.: force 24.1% Step Time Lambda 171870000 3437400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12899e+03 1.18078e+04 1.42143e+01 5.95312e+01 -8.94158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.49117e+04 -1.23238e+05 3.09899e+04 -9.22480e+04 Temperature Pressure (bar) Constr. rmsd 3.03519e+02 -4.18905e+01 1.97844e-04 DD step 171874999 load imb.: force 24.0% Step Time Lambda 171875000 3437500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90664e+03 1.17704e+04 1.51240e+01 5.30225e+01 -8.90360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41293e+04 -1.48897e+04 -1.23310e+05 3.08892e+04 -9.24206e+04 Temperature Pressure (bar) Constr. rmsd 3.02533e+02 1.86889e+01 1.91151e-04 DD step 171879999 load imb.: force 25.1% Step Time Lambda 171880000 3437600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92149e+03 1.20137e+04 1.98745e+01 8.43789e+01 -8.93771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42073e+04 -1.50579e+04 -1.23603e+05 3.11070e+04 -9.24960e+04 Temperature Pressure (bar) Constr. rmsd 3.04665e+02 -9.92440e+01 2.03971e-04 DD step 171884999 load imb.: force 19.6% Step Time Lambda 171885000 3437700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.19274e+04 3.03881e+01 6.12739e+01 -8.91259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38053e+04 -1.50787e+04 -1.23006e+05 3.08691e+04 -9.21372e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 -7.83459e+01 1.96068e-04 DD step 171889999 load imb.: force 24.7% Step Time Lambda 171890000 3437800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05394e+03 1.19539e+04 2.63413e+01 5.60846e+01 -8.88588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40025e+04 -1.49758e+04 -1.22747e+05 3.04106e+04 -9.23362e+04 Temperature Pressure (bar) Constr. rmsd 2.97844e+02 1.86640e+01 1.92457e-04 DD step 171894999 load imb.: force 20.0% Step Time Lambda 171895000 3437900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08472e+03 1.20097e+04 8.99424e+00 7.06325e+01 -8.95144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47060e+04 -1.51247e+04 -1.24171e+05 3.02486e+04 -9.39224e+04 Temperature Pressure (bar) Constr. rmsd 2.96258e+02 9.52487e+01 1.94817e-04 DD step 171899999 load imb.: force 22.2% Step Time Lambda 171900000 3438000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89015e+03 1.17534e+04 1.23195e+01 5.38765e+01 -8.96386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42339e+04 -1.48920e+04 -1.24055e+05 3.05316e+04 -9.35232e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 8.77242e+01 1.91893e-04 DD step 171904999 load imb.: force 22.7% Step Time Lambda 171905000 3438100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23687e+03 1.21480e+04 9.79999e+00 6.12618e+01 -8.93655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44617e+04 -1.53136e+04 -1.23685e+05 3.06819e+04 -9.30030e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 2.35977e+01 1.99349e-04 DD step 171909999 load imb.: force 22.1% Step Time Lambda 171910000 3438200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01964e+03 1.18303e+04 1.14177e+01 5.09009e+01 -8.88008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44295e+04 -1.51151e+04 -1.23433e+05 3.03940e+04 -9.30392e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 1.50131e+02 1.93703e-04 DD step 171914999 load imb.: force 23.2% Step Time Lambda 171915000 3438300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95183e+03 1.18950e+04 1.75307e+01 5.86975e+01 -8.89737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38790e+04 -1.49876e+04 -1.22917e+05 3.04031e+04 -9.25141e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 -1.81518e+01 1.90696e-04 DD step 171919999 load imb.: force 20.2% Step Time Lambda 171920000 3438400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82892e+03 1.18925e+04 1.42228e+01 5.98747e+01 -8.95172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37163e+04 -1.49725e+04 -1.23411e+05 3.07143e+04 -9.26963e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -4.12235e+01 1.95668e-04 DD step 171924999 load imb.: force 21.4% Step Time Lambda 171925000 3438500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86500e+03 1.17250e+04 2.02242e+01 5.86024e+01 -8.84774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43256e+04 -1.49070e+04 -1.23041e+05 3.07698e+04 -9.22714e+04 Temperature Pressure (bar) Constr. rmsd 3.01363e+02 2.31451e+01 1.96634e-04 DD step 171929999 load imb.: force 21.7% Step Time Lambda 171930000 3438600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12883e+03 1.17992e+04 1.17118e+01 6.95806e+01 -8.89924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38600e+04 -1.50922e+04 -1.22935e+05 3.08749e+04 -9.20604e+04 Temperature Pressure (bar) Constr. rmsd 3.02392e+02 2.75200e+01 1.93893e-04 Writing checkpoint, step 171931825 at Tue Apr 7 16:07:38 2015 DD step 171934999 load imb.: force 22.3% Step Time Lambda 171935000 3438700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10977e+03 1.18900e+04 1.40883e+01 6.88739e+01 -8.91910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41727e+04 -1.50040e+04 -1.23285e+05 3.08192e+04 -9.24656e+04 Temperature Pressure (bar) Constr. rmsd 3.01847e+02 -3.05989e+01 2.01231e-04 DD step 171939999 load imb.: force 22.1% Step Time Lambda 171940000 3438800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16005e+03 1.16675e+04 1.46708e+01 6.44629e+01 -8.90915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37991e+04 -1.49030e+04 -1.22887e+05 3.03746e+04 -9.25124e+04 Temperature Pressure (bar) Constr. rmsd 2.97492e+02 4.52741e+00 1.94427e-04 DD step 171944999 load imb.: force 21.7% Step Time Lambda 171945000 3438900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25423e+03 1.19366e+04 1.65634e+01 3.65763e+01 -8.94958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41589e+04 -1.50237e+04 -1.23434e+05 3.11164e+04 -9.23181e+04 Temperature Pressure (bar) Constr. rmsd 3.04757e+02 6.47362e+01 2.11977e-04 DD step 171949999 load imb.: force 24.1% Step Time Lambda 171950000 3439000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93373e+03 1.19152e+04 1.19932e+01 5.71299e+01 -8.95310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38096e+04 -1.48916e+04 -1.23314e+05 3.07793e+04 -9.25350e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -5.40739e+01 1.97611e-04 DD step 171954999 load imb.: force 23.9% Step Time Lambda 171955000 3439100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09952e+03 1.17848e+04 1.40190e+01 7.23457e+01 -8.96684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36880e+04 -1.50538e+04 -1.23440e+05 3.08984e+04 -9.25411e+04 Temperature Pressure (bar) Constr. rmsd 3.02622e+02 -1.92515e+01 2.01215e-04 DD step 171959999 load imb.: force 19.4% Step Time Lambda 171960000 3439200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04724e+03 1.18313e+04 1.87283e+01 6.01946e+01 -8.98756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36799e+04 -1.49427e+04 -1.23541e+05 3.04907e+04 -9.30501e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -3.33491e+00 2.00644e-04 DD step 171964999 load imb.: force 18.9% Step Time Lambda 171965000 3439300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99069e+03 1.19257e+04 2.77035e+01 6.95337e+01 -8.93554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38182e+04 -1.50224e+04 -1.23182e+05 3.05743e+04 -9.26080e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 -5.71678e+01 1.98564e-04 DD step 171969999 load imb.: force 25.2% Step Time Lambda 171970000 3439400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13629e+03 1.19019e+04 1.93368e+01 5.36168e+01 -9.00123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39350e+04 -1.51441e+04 -1.23980e+05 3.07044e+04 -9.32758e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 2.04012e+01 2.00584e-04 DD step 171974999 load imb.: force 23.7% Step Time Lambda 171975000 3439500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07745e+03 1.18460e+04 1.77741e+01 6.36788e+01 -8.92297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38099e+04 -1.50771e+04 -1.23112e+05 3.07552e+04 -9.23565e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 -3.47512e+01 1.95725e-04 DD step 171979999 load imb.: force 21.3% Step Time Lambda 171980000 3439600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95286e+03 1.18520e+04 1.08540e+01 5.10763e+01 -8.97370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36615e+04 -1.50846e+04 -1.23616e+05 3.10127e+04 -9.26036e+04 Temperature Pressure (bar) Constr. rmsd 3.03742e+02 -6.54338e+01 2.04236e-04 DD step 171984999 load imb.: force 20.7% Step Time Lambda 171985000 3439700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93616e+03 1.19566e+04 8.79715e+00 5.83273e+01 -8.88266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46122e+04 -1.49912e+04 -1.23470e+05 3.05178e+04 -9.29523e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 1.55513e+02 2.06255e-04 DD step 171989999 load imb.: force 20.3% Step Time Lambda 171990000 3439800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87353e+03 1.17505e+04 2.38522e+01 5.80378e+01 -8.85966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41143e+04 -1.48486e+04 -1.22854e+05 3.07927e+04 -9.20608e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 -5.65507e+00 2.05940e-04 DD step 171994999 load imb.: force 22.2% Step Time Lambda 171995000 3439900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14206e+03 1.16417e+04 1.36933e+01 5.31284e+01 -8.93976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39727e+04 -1.49955e+04 -1.23515e+05 3.09434e+04 -9.25718e+04 Temperature Pressure (bar) Constr. rmsd 3.03063e+02 3.37947e+01 2.04638e-04 DD step 171999999 load imb.: force 21.3% Step Time Lambda 172000000 3440000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18908e+03 1.20560e+04 1.92507e+01 6.36499e+01 -8.89603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.52894e+04 -1.23379e+05 3.04526e+04 -9.29265e+04 Temperature Pressure (bar) Constr. rmsd 2.98257e+02 5.15518e+01 1.91689e-04 DD step 172004999 load imb.: force 20.4% Step Time Lambda 172005000 3440100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90333e+03 1.18122e+04 2.76375e+01 3.94165e+01 -8.89319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43752e+04 -1.49922e+04 -1.23517e+05 3.04938e+04 -9.30230e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -3.63451e+00 1.96494e-04 DD step 172009999 load imb.: force 21.8% Step Time Lambda 172010000 3440200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28870e+03 1.19771e+04 2.44459e+01 6.46000e+01 -8.93586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41250e+04 -1.51628e+04 -1.23292e+05 3.12988e+04 -9.19928e+04 Temperature Pressure (bar) Constr. rmsd 3.06544e+02 -1.13725e+01 2.16238e-04 DD step 172014999 load imb.: force 19.8% Step Time Lambda 172015000 3440300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16132e+03 1.20736e+04 1.37215e+01 6.79857e+01 -8.93221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43412e+04 -1.51855e+04 -1.23532e+05 3.06192e+04 -9.29129e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -1.60071e+01 2.10443e-04 DD step 172019999 load imb.: force 19.1% Step Time Lambda 172020000 3440400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97091e+03 1.18168e+04 2.24651e+01 6.68797e+01 -8.93836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37691e+04 -1.49931e+04 -1.23269e+05 3.05680e+04 -9.27006e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 -6.10824e+01 2.00614e-04 DD step 172024999 load imb.: force 20.7% Step Time Lambda 172025000 3440500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20467e+03 1.20127e+04 1.69231e+01 5.32193e+01 -8.92618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43318e+04 -1.51335e+04 -1.23440e+05 3.07804e+04 -9.26592e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 2.95023e+01 2.01427e-04 DD step 172029999 load imb.: force 21.4% Step Time Lambda 172030000 3440600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87314e+03 1.19223e+04 2.25323e+01 5.02217e+01 -8.92813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46910e+04 -1.50100e+04 -1.24114e+05 3.07681e+04 -9.33461e+04 Temperature Pressure (bar) Constr. rmsd 3.01346e+02 8.18997e+01 2.06913e-04 DD step 172034999 load imb.: force 21.7% Step Time Lambda 172035000 3440700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06632e+03 1.19022e+04 1.73391e+01 5.50725e+01 -8.92631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39093e+04 -1.50291e+04 -1.23160e+05 3.04172e+04 -9.27432e+04 Temperature Pressure (bar) Constr. rmsd 2.97909e+02 -1.02588e+02 2.01402e-04 DD step 172039999 load imb.: force 21.1% Step Time Lambda 172040000 3440800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05141e+03 1.19159e+04 2.44346e+01 7.74076e+01 -8.95933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38259e+04 -1.50043e+04 -1.23354e+05 3.08810e+04 -9.24734e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 5.13984e+01 1.94196e-04 DD step 172044999 load imb.: force 23.6% Step Time Lambda 172045000 3440900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18107e+03 1.21443e+04 1.62739e+01 6.43413e+01 -8.97379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39096e+04 -1.51497e+04 -1.23391e+05 3.06694e+04 -9.27219e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 -8.44949e+01 1.98200e-04 DD step 172049999 load imb.: force 20.2% Step Time Lambda 172050000 3441000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21995e+03 1.19588e+04 1.37585e+01 4.72061e+01 -8.92892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42785e+04 -1.52037e+04 -1.23532e+05 3.06645e+04 -9.28671e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -5.90385e+00 1.97231e-04 DD step 172054999 load imb.: force 21.7% Step Time Lambda 172055000 3441100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94004e+03 1.19799e+04 1.99992e+01 5.95027e+01 -8.88695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40775e+04 -1.50742e+04 -1.23022e+05 3.05518e+04 -9.24700e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 -4.49525e+00 1.94183e-04 DD step 172059999 load imb.: force 22.3% Step Time Lambda 172060000 3441200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05987e+03 1.19687e+04 9.53031e+00 4.49599e+01 -8.92328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45812e+04 -1.51320e+04 -1.23863e+05 3.08949e+04 -9.29681e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 6.47020e+01 2.03601e-04 DD step 172064999 load imb.: force 22.5% Step Time Lambda 172065000 3441300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98412e+03 1.19855e+04 1.22097e+01 6.44402e+01 -8.90200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42517e+04 -1.51408e+04 -1.23366e+05 3.13755e+04 -9.19908e+04 Temperature Pressure (bar) Constr. rmsd 3.07295e+02 7.38314e+01 2.01014e-04 DD step 172069999 load imb.: force 19.2% Step Time Lambda 172070000 3441400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09149e+03 1.20519e+04 2.15212e+01 8.10465e+01 -8.92741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42502e+04 -1.50361e+04 -1.23315e+05 3.07359e+04 -9.25786e+04 Temperature Pressure (bar) Constr. rmsd 3.01031e+02 -4.27824e+00 1.89629e-04 DD step 172074999 load imb.: force 22.1% Step Time Lambda 172075000 3441500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97236e+03 1.19085e+04 2.38072e+01 3.74617e+01 -8.93408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36867e+04 -1.49901e+04 -1.23076e+05 3.08063e+04 -9.22692e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 -3.61492e+01 1.99734e-04 DD step 172079999 load imb.: force 25.3% Step Time Lambda 172080000 3441600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21110e+03 1.17861e+04 1.11716e+01 4.46670e+01 -8.92922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41572e+04 -1.49666e+04 -1.23363e+05 3.03229e+04 -9.30401e+04 Temperature Pressure (bar) Constr. rmsd 2.96986e+02 -5.43526e+01 1.89278e-04 DD step 172084999 load imb.: force 20.9% Step Time Lambda 172085000 3441700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85787e+03 1.18397e+04 2.52214e+01 7.12050e+01 -8.89882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38788e+04 -1.49563e+04 -1.23029e+05 3.06825e+04 -9.23468e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 -6.31982e+01 2.07884e-04 DD step 172089999 load imb.: force 24.7% Step Time Lambda 172090000 3441800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18905e+03 1.19218e+04 1.10242e+01 6.96844e+01 -8.93106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.50335e+04 -1.23178e+05 3.08755e+04 -9.23027e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 1.29789e+01 1.94781e-04 DD step 172094999 load imb.: force 19.9% Step Time Lambda 172095000 3441900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18090e+03 1.18010e+04 2.05919e+01 8.66279e+01 -8.91279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43253e+04 -1.49841e+04 -1.23348e+05 3.10103e+04 -9.23379e+04 Temperature Pressure (bar) Constr. rmsd 3.03718e+02 6.27228e-01 1.95594e-04 DD step 172099999 load imb.: force 21.9% Step Time Lambda 172100000 3442000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19761e+03 1.18934e+04 2.41417e+01 6.60428e+01 -8.93978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36763e+04 -1.51140e+04 -1.23007e+05 3.08661e+04 -9.21409e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 -3.82132e+01 2.02482e-04 DD step 172104999 load imb.: force 20.7% Step Time Lambda 172105000 3442100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13024e+03 1.17908e+04 1.73194e+01 4.06740e+01 -8.92748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40832e+04 -1.51063e+04 -1.23485e+05 3.03473e+04 -9.31381e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 -4.56329e+01 1.84712e-04 DD step 172109999 load imb.: force 22.5% Step Time Lambda 172110000 3442200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11078e+03 1.20215e+04 2.17070e+01 7.08666e+01 -8.91328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38583e+04 -1.50229e+04 -1.22789e+05 3.06911e+04 -9.20981e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 2.75311e+01 1.94486e-04 DD step 172114999 load imb.: force 23.2% Step Time Lambda 172115000 3442300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15922e+03 1.20866e+04 1.58093e+01 8.35881e+01 -8.90776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46981e+04 -1.51569e+04 -1.23587e+05 3.06429e+04 -9.29446e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 3.88580e+01 1.91027e-04 DD step 172119999 load imb.: force 21.4% Step Time Lambda 172120000 3442400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99936e+03 1.17245e+04 3.15066e+01 5.27091e+01 -8.94116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37636e+04 -1.48553e+04 -1.23222e+05 3.06233e+04 -9.25991e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 9.82157e+01 1.96203e-04 DD step 172124999 load imb.: force 21.6% Step Time Lambda 172125000 3442500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09077e+03 1.19050e+04 1.84680e+01 7.17775e+01 -8.93044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37623e+04 -1.50157e+04 -1.22996e+05 3.02727e+04 -9.27237e+04 Temperature Pressure (bar) Constr. rmsd 2.96494e+02 -6.81203e+00 1.91984e-04 DD step 172129999 load imb.: force 20.1% Step Time Lambda 172130000 3442600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10728e+03 1.19261e+04 2.21276e+01 4.67062e+01 -8.95549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36944e+04 -1.48796e+04 -1.23027e+05 3.07608e+04 -9.22658e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 5.38860e+00 2.03993e-04 DD step 172134999 load imb.: force 25.4% Step Time Lambda 172135000 3442700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05999e+03 1.18651e+04 1.26055e+01 7.47274e+01 -8.94581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.50692e+04 -1.23845e+05 3.06732e+04 -9.31715e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 -3.27431e+00 1.96910e-04 DD step 172139999 load imb.: force 20.1% Step Time Lambda 172140000 3442800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06114e+03 1.20152e+04 1.70056e+01 4.87887e+01 -8.94338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39346e+04 -1.51430e+04 -1.23369e+05 3.07721e+04 -9.25972e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 3.34476e+01 1.95937e-04 DD step 172144999 load imb.: force 21.8% Step Time Lambda 172145000 3442900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06709e+03 1.16611e+04 2.09176e+01 7.95629e+01 -8.93527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41727e+04 -1.50184e+04 -1.23715e+05 3.06095e+04 -9.31057e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 -2.20894e+01 1.98478e-04 DD step 172149999 load imb.: force 19.8% Step Time Lambda 172150000 3443000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22257e+03 1.16819e+04 1.30903e+01 6.33746e+01 -8.94559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36498e+04 -1.48797e+04 -1.23004e+05 3.07154e+04 -9.22890e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 2.66080e+01 1.79497e-04 DD step 172154999 load imb.: force 21.8% Step Time Lambda 172155000 3443100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14236e+03 1.17219e+04 1.91184e+01 3.93611e+01 -8.90178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38733e+04 -1.49324e+04 -1.22901e+05 3.04316e+04 -9.24691e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 2.29474e+01 1.88699e-04 DD step 172159999 load imb.: force 20.4% Step Time Lambda 172160000 3443200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26616e+03 1.19765e+04 1.79882e+01 5.49029e+01 -8.93000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39952e+04 -1.51235e+04 -1.23103e+05 3.02133e+04 -9.28898e+04 Temperature Pressure (bar) Constr. rmsd 2.95913e+02 1.00112e+00 1.99593e-04 DD step 172164999 load imb.: force 25.0% Step Time Lambda 172165000 3443300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80692e+03 1.21434e+04 1.12138e+01 5.39660e+01 -8.82666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42651e+04 -1.50227e+04 -1.22539e+05 3.04048e+04 -9.21341e+04 Temperature Pressure (bar) Constr. rmsd 2.97788e+02 -1.19687e+02 1.97478e-04 DD step 172169999 load imb.: force 20.3% Step Time Lambda 172170000 3443400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97854e+03 1.22164e+04 1.91841e+01 5.64650e+01 -8.92160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41634e+04 -1.52173e+04 -1.23326e+05 3.07058e+04 -9.26203e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -1.06379e+01 1.94590e-04 DD step 172174999 load imb.: force 21.6% Step Time Lambda 172175000 3443500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16527e+03 1.20503e+04 1.61429e+01 4.75215e+01 -8.91983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48227e+04 -1.50804e+04 -1.23822e+05 3.03875e+04 -9.34347e+04 Temperature Pressure (bar) Constr. rmsd 2.97618e+02 -1.16285e+01 1.90403e-04 DD step 172179999 load imb.: force 21.7% Step Time Lambda 172180000 3443600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15336e+03 1.18300e+04 1.34869e+01 9.03755e+01 -8.93282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37337e+04 -1.49523e+04 -1.22927e+05 3.07908e+04 -9.21362e+04 Temperature Pressure (bar) Constr. rmsd 3.01568e+02 -3.38095e+01 1.98657e-04 DD step 172184999 load imb.: force 21.4% Step Time Lambda 172185000 3443700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20453e+03 1.19805e+04 2.15883e+01 5.41935e+01 -8.93912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43607e+04 -1.51420e+04 -1.23633e+05 3.00308e+04 -9.36023e+04 Temperature Pressure (bar) Constr. rmsd 2.94125e+02 3.69545e+01 1.97028e-04 DD step 172189999 load imb.: force 19.6% Step Time Lambda 172190000 3443800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14198e+03 1.18341e+04 1.31984e+01 4.25980e+01 -8.89263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43129e+04 -1.50884e+04 -1.23296e+05 3.08852e+04 -9.24105e+04 Temperature Pressure (bar) Constr. rmsd 3.02493e+02 3.54302e+01 1.91612e-04 DD step 172194999 load imb.: force 22.2% Step Time Lambda 172195000 3443900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03025e+03 1.17855e+04 1.68095e+01 4.89033e+01 -8.96228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40167e+04 -1.50402e+04 -1.23798e+05 3.02277e+04 -9.35705e+04 Temperature Pressure (bar) Constr. rmsd 2.96053e+02 1.14809e+01 1.98852e-04 DD step 172199999 load imb.: force 21.9% Step Time Lambda 172200000 3444000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07234e+03 1.19521e+04 1.48019e+01 5.66095e+01 -8.93804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41921e+04 -1.51390e+04 -1.23616e+05 3.04720e+04 -9.31437e+04 Temperature Pressure (bar) Constr. rmsd 2.98446e+02 -1.01069e+02 2.09802e-04 DD step 172204999 load imb.: force 23.8% Step Time Lambda 172205000 3444100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01729e+03 1.17866e+04 2.14436e+01 6.43082e+01 -8.93302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40170e+04 -1.50077e+04 -1.23465e+05 3.06628e+04 -9.28025e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -3.97551e+01 1.86886e-04 DD step 172209999 load imb.: force 19.5% Step Time Lambda 172210000 3444200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03159e+03 1.18139e+04 1.85768e+01 5.92620e+01 -8.94147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30324e+04 -1.48929e+04 -1.22417e+05 3.04120e+04 -9.20047e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 -1.77412e+02 1.92555e-04 DD step 172214999 load imb.: force 24.9% Step Time Lambda 172215000 3444300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99022e+03 1.21574e+04 1.79744e+01 7.79460e+01 -8.91566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.50396e+04 -1.23235e+05 3.07511e+04 -9.24842e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 -5.81994e+01 1.96944e-04 DD step 172219999 load imb.: force 21.7% Step Time Lambda 172220000 3444400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04056e+03 1.18984e+04 1.37176e+01 6.26275e+01 -8.93861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37628e+04 -1.50400e+04 -1.23174e+05 3.07266e+04 -9.24471e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 -5.00554e+01 2.00903e-04 DD step 172224999 load imb.: force 19.7% Step Time Lambda 172225000 3444500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14114e+03 1.17915e+04 1.74581e+01 3.72699e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33876e+04 -1.49603e+04 -1.22646e+05 3.05536e+04 -9.20922e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 3.34248e+01 1.90167e-04 DD step 172229999 load imb.: force 19.6% Step Time Lambda 172230000 3444600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89778e+03 1.18151e+04 1.34377e+01 6.94148e+01 -8.94989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37444e+04 -1.49200e+04 -1.23368e+05 3.05486e+04 -9.28190e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 -2.47182e+01 1.94236e-04 DD step 172234999 load imb.: force 21.0% Step Time Lambda 172235000 3444700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11934e+03 1.18135e+04 2.61121e+01 5.28655e+01 -8.94742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33901e+04 -1.50458e+04 -1.22898e+05 3.06208e+04 -9.22774e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 1.01818e+00 1.99798e-04 DD step 172239999 load imb.: force 21.0% Step Time Lambda 172240000 3444800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15760e+03 1.19990e+04 2.10030e+01 4.80079e+01 -8.92856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39368e+04 -1.51203e+04 -1.23117e+05 3.05371e+04 -9.25801e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 -3.02049e+01 2.17879e-04 DD step 172244999 load imb.: force 20.4% Step Time Lambda 172245000 3444900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09997e+03 1.16803e+04 2.37858e+01 5.07353e+01 -8.85620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39134e+04 -1.48476e+04 -1.22468e+05 3.08894e+04 -9.15788e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 6.99549e+01 1.93104e-04 DD step 172249999 load imb.: force 20.6% Step Time Lambda 172250000 3445000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90340e+03 1.19800e+04 2.16478e+01 7.64566e+01 -8.91028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39468e+04 -1.49647e+04 -1.23033e+05 3.03348e+04 -9.26981e+04 Temperature Pressure (bar) Constr. rmsd 2.97102e+02 -5.24114e+00 1.83191e-04 DD step 172254999 load imb.: force 19.4% Step Time Lambda 172255000 3445100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23758e+03 1.18596e+04 2.15984e+01 7.54199e+01 -8.93696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36297e+04 -1.51145e+04 -1.22920e+05 3.05945e+04 -9.23250e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 -2.16143e+01 1.88870e-04 DD step 172259999 load imb.: force 22.9% Step Time Lambda 172260000 3445200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18555e+03 1.18539e+04 1.47589e+01 4.86481e+01 -8.96206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38127e+04 -1.50009e+04 -1.23331e+05 3.02876e+04 -9.30437e+04 Temperature Pressure (bar) Constr. rmsd 2.96640e+02 -4.69368e+01 1.90554e-04 DD step 172264999 load imb.: force 22.7% Step Time Lambda 172265000 3445300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01119e+03 1.17063e+04 2.10065e+01 6.72874e+01 -8.91116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35142e+04 -1.48706e+04 -1.22691e+05 3.06550e+04 -9.20356e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 7.07006e+01 1.89158e-04 DD step 172269999 load imb.: force 24.8% Step Time Lambda 172270000 3445400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06985e+03 1.17189e+04 2.48866e+01 5.84758e+01 -8.91412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38264e+04 -1.50459e+04 -1.23141e+05 3.06461e+04 -9.24953e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 -4.96726e+01 1.92329e-04 DD step 172274999 load imb.: force 22.8% Step Time Lambda 172275000 3445500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12646e+03 1.19077e+04 2.73247e+01 4.10482e+01 -8.88816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38234e+04 -1.50756e+04 -1.22678e+05 3.08561e+04 -9.18220e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 3.12867e+01 1.96361e-04 DD step 172279999 load imb.: force 21.5% Step Time Lambda 172280000 3445600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22967e+03 1.18482e+04 1.42799e+01 7.20596e+01 -8.88359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41811e+04 -1.50148e+04 -1.22868e+05 3.10603e+04 -9.18073e+04 Temperature Pressure (bar) Constr. rmsd 3.04208e+02 -1.54656e+01 2.07624e-04 DD step 172284999 load imb.: force 24.3% Step Time Lambda 172285000 3445700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29612e+03 1.20934e+04 1.50510e+01 3.81686e+01 -8.94613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41980e+04 -1.52226e+04 -1.23439e+05 3.05722e+04 -9.28669e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 -4.43154e+01 1.94531e-04 DD step 172289999 load imb.: force 20.4% Step Time Lambda 172290000 3445800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98138e+03 1.18956e+04 1.22458e+01 6.37288e+01 -8.94752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32882e+04 -1.49365e+04 -1.22747e+05 3.08854e+04 -9.18616e+04 Temperature Pressure (bar) Constr. rmsd 3.02495e+02 1.56175e+01 1.92420e-04 DD step 172294999 load imb.: force 20.5% Step Time Lambda 172295000 3445900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04351e+03 1.20320e+04 1.75343e+01 4.58165e+01 -8.94578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44737e+04 -1.50713e+04 -1.23864e+05 3.07942e+04 -9.30695e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 -2.99714e+01 1.97315e-04 DD step 172299999 load imb.: force 19.8% Step Time Lambda 172300000 3446000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06652e+03 1.18444e+04 8.14032e+00 4.77149e+01 -8.94712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34204e+04 -1.49694e+04 -1.22894e+05 3.09359e+04 -9.19582e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 -1.40426e+01 1.99183e-04 DD step 172304999 load imb.: force 21.0% Step Time Lambda 172305000 3446100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94942e+03 1.17776e+04 1.63504e+01 5.22426e+01 -8.91533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37178e+04 -1.50314e+04 -1.23107e+05 3.10041e+04 -9.21028e+04 Temperature Pressure (bar) Constr. rmsd 3.03658e+02 5.43909e+01 1.94891e-04 DD step 172309999 load imb.: force 20.6% Step Time Lambda 172310000 3446200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29041e+03 1.17034e+04 2.24098e+01 6.08614e+01 -8.88284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45648e+04 -1.50719e+04 -1.23388e+05 3.05148e+04 -9.28732e+04 Temperature Pressure (bar) Constr. rmsd 2.98865e+02 5.53347e+01 1.95030e-04 DD step 172314999 load imb.: force 24.9% Step Time Lambda 172315000 3446300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10287e+03 1.18583e+04 2.46731e+01 4.94609e+01 -8.88400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40348e+04 -1.50954e+04 -1.22935e+05 3.08061e+04 -9.21289e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 2.15202e+01 2.04460e-04 DD step 172319999 load imb.: force 22.0% Step Time Lambda 172320000 3446400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01464e+03 1.18242e+04 2.17053e+01 5.89992e+01 -8.92736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35445e+04 -1.49751e+04 -1.22874e+05 3.07436e+04 -9.21300e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 -5.77182e+01 1.98658e-04 DD step 172324999 load imb.: force 23.7% Step Time Lambda 172325000 3446500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19684e+03 1.18881e+04 2.16558e+01 4.49856e+01 -8.92358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37901e+04 -1.50939e+04 -1.22968e+05 3.04954e+04 -9.24728e+04 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 5.94685e+01 2.02848e-04 DD step 172329999 load imb.: force 21.5% Step Time Lambda 172330000 3446600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98052e+03 1.19181e+04 3.77488e+01 5.66653e+01 -8.95052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41855e+04 -1.50527e+04 -1.23750e+05 3.08147e+04 -9.29357e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 2.13090e+01 2.11267e-04 DD step 172334999 load imb.: force 22.3% Step Time Lambda 172335000 3446700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98617e+03 1.17363e+04 1.92411e+01 5.26156e+01 -8.90083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37022e+04 -1.48136e+04 -1.22730e+05 3.06668e+04 -9.20630e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 4.03452e+01 2.09808e-04 DD step 172339999 load imb.: force 18.7% Step Time Lambda 172340000 3446800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23067e+03 1.19404e+04 2.83988e+01 3.77778e+01 -8.92943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40549e+04 -1.51218e+04 -1.23234e+05 3.08489e+04 -9.23849e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 5.62538e+00 2.04013e-04 DD step 172344999 load imb.: force 19.6% Step Time Lambda 172345000 3446900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12539e+03 1.16869e+04 2.85522e+01 8.28192e+01 -8.94084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39314e+04 -1.49961e+04 -1.23412e+05 3.01594e+04 -9.32528e+04 Temperature Pressure (bar) Constr. rmsd 2.95385e+02 -5.70517e+01 1.94693e-04 DD step 172349999 load imb.: force 19.8% Step Time Lambda 172350000 3447000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00132e+03 1.18161e+04 2.71682e+01 7.45336e+01 -8.93385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40109e+04 -1.49855e+04 -1.23416e+05 3.03738e+04 -9.30419e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 -9.22262e+01 1.96906e-04 DD step 172354999 load imb.: force 18.8% Step Time Lambda 172355000 3447100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10821e+03 1.19741e+04 1.05437e+01 3.70972e+01 -8.95263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33033e+04 -1.51148e+04 -1.22814e+05 3.07280e+04 -9.20865e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 -5.04161e+01 1.92490e-04 DD step 172359999 load imb.: force 22.4% Step Time Lambda 172360000 3447200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02307e+03 1.20609e+04 2.24860e+01 6.85917e+01 -8.88355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43170e+04 -1.50541e+04 -1.23032e+05 3.06667e+04 -9.23649e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 -3.56404e+01 1.95839e-04 DD step 172364999 load imb.: force 22.0% Step Time Lambda 172365000 3447300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23813e+03 1.20841e+04 1.44528e+01 6.58631e+01 -8.94813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36964e+04 -1.50379e+04 -1.22813e+05 3.06453e+04 -9.21677e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 -1.09098e+00 1.86652e-04 DD step 172369999 load imb.: force 24.9% Step Time Lambda 172370000 3447400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24086e+03 1.20532e+04 2.50778e+01 5.59823e+01 -8.94437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44944e+04 -1.51509e+04 -1.23714e+05 3.11178e+04 -9.25961e+04 Temperature Pressure (bar) Constr. rmsd 3.04771e+02 -3.20819e+01 2.08396e-04 DD step 172374999 load imb.: force 20.8% Step Time Lambda 172375000 3447500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11178e+03 1.17745e+04 1.35918e+01 5.19856e+01 -8.99751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35948e+04 -1.49004e+04 -1.23519e+05 3.04797e+04 -9.30389e+04 Temperature Pressure (bar) Constr. rmsd 2.98521e+02 -6.10635e+01 2.02242e-04 DD step 172379999 load imb.: force 21.0% Step Time Lambda 172380000 3447600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26378e+03 1.17931e+04 1.61966e+01 5.27628e+01 -8.93573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41655e+04 -1.50916e+04 -1.23488e+05 3.07390e+04 -9.27495e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 -4.27300e+01 1.93922e-04 DD step 172384999 load imb.: force 18.6% Step Time Lambda 172385000 3447700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07215e+03 1.19387e+04 1.53911e+01 5.91102e+01 -8.91664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42343e+04 -1.50817e+04 -1.23397e+05 2.99637e+04 -9.34335e+04 Temperature Pressure (bar) Constr. rmsd 2.93467e+02 -5.35877e+01 1.95349e-04 DD step 172389999 load imb.: force 20.5% Step Time Lambda 172390000 3447800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94338e+03 1.17699e+04 1.12063e+01 8.35061e+01 -8.93586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31650e+04 -1.50234e+04 -1.22739e+05 3.03858e+04 -9.23531e+04 Temperature Pressure (bar) Constr. rmsd 2.97602e+02 -1.09081e+02 1.91289e-04 Writing checkpoint, step 172390430 at Tue Apr 7 16:22:38 2015 DD step 172394999 load imb.: force 21.4% Step Time Lambda 172395000 3447900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32358e+03 1.17822e+04 2.89478e+01 6.31018e+01 -8.94630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37552e+04 -1.52046e+04 -1.23225e+05 3.09138e+04 -9.23111e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 3.25258e+01 1.98567e-04 DD step 172399999 load imb.: force 24.3% Step Time Lambda 172400000 3448000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13786e+03 1.18381e+04 1.21528e+01 7.26251e+01 -8.91078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39188e+04 -1.50053e+04 -1.22971e+05 3.07000e+04 -9.22711e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 -8.09232e+01 2.05703e-04 DD step 172404999 load imb.: force 23.6% Step Time Lambda 172405000 3448100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11104e+03 1.18465e+04 8.33842e+00 6.42527e+01 -8.91715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42032e+04 -1.50233e+04 -1.23368e+05 3.07522e+04 -9.26156e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 -4.72799e+00 2.08677e-04 DD step 172409999 load imb.: force 20.2% Step Time Lambda 172410000 3448200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87256e+03 1.17088e+04 1.14295e+01 6.76897e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32903e+04 -1.48827e+04 -1.22875e+05 3.08851e+04 -9.19897e+04 Temperature Pressure (bar) Constr. rmsd 3.02492e+02 8.87737e+01 2.11497e-04 DD step 172414999 load imb.: force 20.9% Step Time Lambda 172415000 3448300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06710e+03 1.20289e+04 2.90389e+01 5.98655e+01 -8.96502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42584e+04 -1.51331e+04 -1.23857e+05 3.08114e+04 -9.30453e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 -2.16971e+01 1.99424e-04 DD step 172419999 load imb.: force 21.3% Step Time Lambda 172420000 3448400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87565e+03 1.18619e+04 2.10316e+01 6.65271e+01 -8.90454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40296e+04 -1.50753e+04 -1.23325e+05 3.08509e+04 -9.24742e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 4.69908e+00 2.03218e-04 DD step 172424999 load imb.: force 24.2% Step Time Lambda 172425000 3448500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86041e+03 1.20298e+04 2.77653e+01 5.34279e+01 -8.91137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.49213e+04 -1.23217e+05 3.06549e+04 -9.25621e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -6.80255e+01 1.90720e-04 DD step 172429999 load imb.: force 21.3% Step Time Lambda 172430000 3448600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86479e+03 1.18215e+04 1.09729e+01 3.65251e+01 -8.91547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38852e+04 -1.50777e+04 -1.23384e+05 3.12300e+04 -9.21537e+04 Temperature Pressure (bar) Constr. rmsd 3.05870e+02 6.42026e+01 2.02404e-04 DD step 172434999 load imb.: force 19.2% Step Time Lambda 172435000 3448700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10001e+03 1.18910e+04 3.79530e+01 7.50952e+01 -8.95663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39453e+04 -1.49402e+04 -1.23348e+05 3.05385e+04 -9.28092e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 2.84494e+01 1.96734e-04 DD step 172439999 load imb.: force 23.5% Step Time Lambda 172440000 3448800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99953e+03 1.19959e+04 2.95478e+01 7.32513e+01 -8.89726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.51063e+04 -1.23429e+05 3.08409e+04 -9.25885e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 -7.71077e+01 2.01853e-04 DD step 172444999 load imb.: force 21.6% Step Time Lambda 172445000 3448900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09777e+03 1.20325e+04 2.27566e+01 5.13308e+01 -8.95135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.52244e+04 -1.24386e+05 3.02785e+04 -9.41080e+04 Temperature Pressure (bar) Constr. rmsd 2.96550e+02 -5.27374e+01 1.90179e-04 DD step 172449999 load imb.: force 20.6% Step Time Lambda 172450000 3449000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07090e+03 1.19328e+04 3.51459e+01 7.15618e+01 -8.91987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.51404e+04 -1.23263e+05 3.08603e+04 -9.24030e+04 Temperature Pressure (bar) Constr. rmsd 3.02249e+02 -4.22933e+01 2.05018e-04 DD step 172454999 load imb.: force 20.7% Step Time Lambda 172455000 3449100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12391e+03 1.19019e+04 2.08717e+01 5.85986e+01 -8.96239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37289e+04 -1.50892e+04 -1.23337e+05 3.09250e+04 -9.24117e+04 Temperature Pressure (bar) Constr. rmsd 3.02883e+02 2.29151e+01 2.05771e-04 DD step 172459999 load imb.: force 20.1% Step Time Lambda 172460000 3449200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08222e+03 1.18678e+04 1.06434e+01 5.79639e+01 -8.89166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40906e+04 -1.50741e+04 -1.23063e+05 3.04467e+04 -9.26159e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -3.11464e+01 1.89047e-04 DD step 172464999 load imb.: force 21.7% Step Time Lambda 172465000 3449300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96902e+03 1.20004e+04 2.16763e+01 4.69906e+01 -8.92603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39056e+04 -1.49702e+04 -1.23098e+05 3.06673e+04 -9.24306e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -6.31299e+01 1.87214e-04 DD step 172469999 load imb.: force 22.1% Step Time Lambda 172470000 3449400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81525e+03 1.19387e+04 2.57070e+01 3.89861e+01 -8.89299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42650e+04 -1.49044e+04 -1.23281e+05 3.02661e+04 -9.30144e+04 Temperature Pressure (bar) Constr. rmsd 2.96430e+02 -3.33973e+01 2.04481e-04 DD step 172474999 load imb.: force 19.8% Step Time Lambda 172475000 3449500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04620e+03 1.19147e+04 8.22661e+00 7.97230e+01 -8.94041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35485e+04 -1.50115e+04 -1.22915e+05 3.08670e+04 -9.20483e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 -3.95889e+01 2.01038e-04 DD step 172479999 load imb.: force 20.3% Step Time Lambda 172480000 3449600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26325e+03 1.20102e+04 1.14301e+01 5.51711e+01 -8.91694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45140e+04 -1.52253e+04 -1.23569e+05 3.06297e+04 -9.29390e+04 Temperature Pressure (bar) Constr. rmsd 2.99991e+02 3.22192e+00 2.05169e-04 DD step 172484999 load imb.: force 22.6% Step Time Lambda 172485000 3449700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22396e+03 1.18438e+04 1.16563e+01 7.03615e+01 -8.92209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43423e+04 -1.51107e+04 -1.23524e+05 3.12800e+04 -9.22441e+04 Temperature Pressure (bar) Constr. rmsd 3.06360e+02 2.57197e+01 2.05722e-04 DD step 172489999 load imb.: force 24.1% Step Time Lambda 172490000 3449800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92887e+03 1.18896e+04 1.93714e+01 6.78656e+01 -8.88008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46649e+04 -1.49737e+04 -1.23534e+05 3.08019e+04 -9.27318e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 1.48733e+02 1.98266e-04 DD step 172494999 load imb.: force 22.8% Step Time Lambda 172495000 3449900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14107e+03 1.18763e+04 2.38766e+01 6.87624e+01 -8.98343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37075e+04 -1.49855e+04 -1.23417e+05 3.03719e+04 -9.30454e+04 Temperature Pressure (bar) Constr. rmsd 2.97466e+02 -7.50876e+01 2.00563e-04 DD step 172499999 load imb.: force 23.5% Step Time Lambda 172500000 3450000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81814e+03 1.18257e+04 1.03219e+01 3.95856e+01 -8.88107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40946e+04 -1.48506e+04 -1.23062e+05 3.06270e+04 -9.24352e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 -1.71480e+01 1.97440e-04 DD step 172504999 load imb.: force 22.0% Step Time Lambda 172505000 3450100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88350e+03 1.20991e+04 1.56105e+01 5.35730e+01 -8.92123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37658e+04 -1.50397e+04 -1.22966e+05 3.06930e+04 -9.22731e+04 Temperature Pressure (bar) Constr. rmsd 3.00611e+02 -2.86130e+01 1.92334e-04 DD step 172509999 load imb.: force 20.5% Step Time Lambda 172510000 3450200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23480e+03 1.18526e+04 1.56906e+01 6.66779e+01 -8.92837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40662e+04 -1.49285e+04 -1.23109e+05 3.07132e+04 -9.23954e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 8.80003e+01 1.97128e-04 DD step 172514999 load imb.: force 20.8% Step Time Lambda 172515000 3450300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89985e+03 1.18362e+04 1.97425e+01 6.23357e+01 -8.86009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44310e+04 -1.49187e+04 -1.23132e+05 3.05633e+04 -9.25691e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 8.08974e+01 2.00131e-04 DD step 172519999 load imb.: force 23.0% Step Time Lambda 172520000 3450400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94043e+03 1.16757e+04 1.38278e+01 5.66492e+01 -8.90847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35831e+04 -1.47368e+04 -1.22718e+05 3.08284e+04 -9.18897e+04 Temperature Pressure (bar) Constr. rmsd 3.01937e+02 -2.13301e+01 2.05479e-04 DD step 172524999 load imb.: force 21.7% Step Time Lambda 172525000 3450500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04630e+03 1.19219e+04 7.12510e+00 4.17107e+01 -8.96253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42172e+04 -1.50719e+04 -1.23897e+05 3.03659e+04 -9.35314e+04 Temperature Pressure (bar) Constr. rmsd 2.97407e+02 4.44055e+01 1.97796e-04 DD step 172529999 load imb.: force 19.1% Step Time Lambda 172530000 3450600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99464e+03 1.19982e+04 1.89354e+01 5.58711e+01 -8.94645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39625e+04 -1.50480e+04 -1.23407e+05 3.04648e+04 -9.29427e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 -7.42225e+01 1.98114e-04 DD step 172534999 load imb.: force 23.9% Step Time Lambda 172535000 3450700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91352e+03 1.19072e+04 1.22336e+01 7.30256e+01 -8.90464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37603e+04 -1.48830e+04 -1.22784e+05 3.10396e+04 -9.17441e+04 Temperature Pressure (bar) Constr. rmsd 3.04005e+02 7.52380e+00 2.05015e-04 DD step 172539999 load imb.: force 23.0% Step Time Lambda 172540000 3450800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13678e+03 1.19250e+04 1.03121e+01 6.99783e+01 -8.95260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35522e+04 -1.50475e+04 -1.22984e+05 3.02530e+04 -9.27306e+04 Temperature Pressure (bar) Constr. rmsd 2.96301e+02 -1.96067e+01 1.89731e-04 DD step 172544999 load imb.: force 23.2% Step Time Lambda 172545000 3450900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98320e+03 1.19126e+04 1.18573e+01 4.86146e+01 -8.96276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46267e+04 -1.50162e+04 -1.24314e+05 3.01457e+04 -9.41685e+04 Temperature Pressure (bar) Constr. rmsd 2.95250e+02 -1.10162e+01 1.90461e-04 DD step 172549999 load imb.: force 25.7% Step Time Lambda 172550000 3451000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12494e+03 1.22933e+04 2.82616e+01 6.14523e+01 -8.90552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50015e+04 -1.52126e+04 -1.23761e+05 3.11435e+04 -9.26178e+04 Temperature Pressure (bar) Constr. rmsd 3.05023e+02 5.71603e+01 1.94573e-04 DD step 172554999 load imb.: force 26.4% Step Time Lambda 172555000 3451100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10961e+03 1.18809e+04 1.46668e+01 6.04470e+01 -8.88506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41389e+04 -1.50771e+04 -1.23001e+05 3.01981e+04 -9.28030e+04 Temperature Pressure (bar) Constr. rmsd 2.95763e+02 6.69555e+00 1.89086e-04 DD step 172559999 load imb.: force 22.1% Step Time Lambda 172560000 3451200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93423e+03 1.19543e+04 1.95746e+01 7.11205e+01 -8.87733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35378e+04 -1.49223e+04 -1.22254e+05 3.07757e+04 -9.14784e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 -8.23162e+01 1.91905e-04 DD step 172564999 load imb.: force 21.6% Step Time Lambda 172565000 3451300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02867e+03 1.21075e+04 2.19329e+01 8.24174e+01 -8.97841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44065e+04 -1.50764e+04 -1.24026e+05 3.06708e+04 -9.33557e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -5.45784e+00 2.02204e-04 DD step 172569999 load imb.: force 20.8% Step Time Lambda 172570000 3451400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25505e+03 1.17874e+04 2.59304e+01 6.11156e+01 -8.89088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39276e+04 -1.50009e+04 -1.22708e+05 3.02830e+04 -9.24248e+04 Temperature Pressure (bar) Constr. rmsd 2.96595e+02 -8.74638e+01 1.97155e-04 DD step 172574999 load imb.: force 21.6% Step Time Lambda 172575000 3451500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91474e+03 1.16330e+04 2.74293e+01 4.79317e+01 -8.90982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37655e+04 -1.50673e+04 -1.23308e+05 3.01074e+04 -9.32005e+04 Temperature Pressure (bar) Constr. rmsd 2.94875e+02 4.17650e+01 1.88752e-04 DD step 172579999 load imb.: force 20.4% Step Time Lambda 172580000 3451600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14027e+03 1.18092e+04 8.34350e+00 5.32827e+01 -8.95355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39789e+04 -1.50964e+04 -1.23600e+05 3.04593e+04 -9.31403e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 -8.41222e+00 2.03172e-04 DD step 172584999 load imb.: force 22.9% Step Time Lambda 172585000 3451700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96671e+03 1.17938e+04 1.39891e+01 6.74716e+01 -8.92012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31676e+04 -1.49068e+04 -1.22434e+05 3.10467e+04 -9.13871e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 4.65402e+01 1.93848e-04 DD step 172589999 load imb.: force 22.0% Step Time Lambda 172590000 3451800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84168e+03 1.17866e+04 2.18657e+01 5.73405e+01 -8.89077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41895e+04 -1.49671e+04 -1.23357e+05 3.05102e+04 -9.28467e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 2.81517e+01 1.95226e-04 DD step 172594999 load imb.: force 22.9% Step Time Lambda 172595000 3451900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12139e+03 1.20482e+04 1.95493e+01 6.20435e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48330e+04 -1.51744e+04 -1.24131e+05 3.04181e+04 -9.37129e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 -5.83646e+01 1.98819e-04 DD step 172599999 load imb.: force 21.3% Step Time Lambda 172600000 3452000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06370e+03 1.18588e+04 9.60077e+00 6.40635e+01 -8.94324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43684e+04 -1.50745e+04 -1.23879e+05 3.06656e+04 -9.32135e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 9.47558e+01 1.88568e-04 DD step 172604999 load imb.: force 21.2% Step Time Lambda 172605000 3452100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26661e+03 1.18790e+04 1.21268e+01 4.71726e+01 -8.96133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39136e+04 -1.50788e+04 -1.23401e+05 3.13601e+04 -9.20407e+04 Temperature Pressure (bar) Constr. rmsd 3.07144e+02 4.94805e+01 2.00640e-04 DD step 172609999 load imb.: force 20.6% Step Time Lambda 172610000 3452200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14034e+03 1.20237e+04 1.27848e+01 7.14068e+01 -8.96047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32620e+04 -1.51451e+04 -1.22763e+05 3.06185e+04 -9.21450e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 -4.78333e+01 1.90623e-04 DD step 172614999 load imb.: force 23.4% Step Time Lambda 172615000 3452300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10778e+03 1.19853e+04 9.75983e+00 6.20176e+01 -8.94088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38441e+04 -1.50005e+04 -1.23089e+05 3.07432e+04 -9.23455e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 -4.81362e+01 1.89943e-04 DD step 172619999 load imb.: force 22.6% Step Time Lambda 172620000 3452400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10716e+03 1.19819e+04 9.24074e+00 8.22787e+01 -8.89076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41713e+04 -1.50192e+04 -1.22918e+05 3.02781e+04 -9.26394e+04 Temperature Pressure (bar) Constr. rmsd 2.96547e+02 -4.97924e+01 1.81825e-04 DD step 172624999 load imb.: force 24.3% Step Time Lambda 172625000 3452500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18341e+03 1.19627e+04 1.46886e+01 5.77317e+01 -8.89596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41424e+04 -1.51417e+04 -1.23025e+05 3.03156e+04 -9.27097e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 3.33413e+01 1.95963e-04 DD step 172629999 load imb.: force 21.9% Step Time Lambda 172630000 3452600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39112e+03 1.17318e+04 1.59370e+01 7.11109e+01 -8.96135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35899e+04 -1.50062e+04 -1.23000e+05 3.04656e+04 -9.25340e+04 Temperature Pressure (bar) Constr. rmsd 2.98383e+02 -7.25808e+01 1.87891e-04 DD step 172634999 load imb.: force 20.8% Step Time Lambda 172635000 3452700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05214e+03 1.20614e+04 1.37345e+01 7.49272e+01 -8.96163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42382e+04 -1.51108e+04 -1.23763e+05 3.03035e+04 -9.34595e+04 Temperature Pressure (bar) Constr. rmsd 2.96796e+02 -4.78094e+01 2.11288e-04 DD step 172639999 load imb.: force 22.8% Step Time Lambda 172640000 3452800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17428e+03 1.20099e+04 1.11122e+01 6.61785e+01 -8.96584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36615e+04 -1.49557e+04 -1.23014e+05 3.09292e+04 -9.20850e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 2.89405e+01 1.99653e-04 DD step 172644999 load imb.: force 23.5% Step Time Lambda 172645000 3452900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97087e+03 1.19174e+04 1.74547e+01 9.15631e+01 -8.84981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40332e+04 -1.49725e+04 -1.22507e+05 3.07717e+04 -9.17348e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 9.75761e+01 2.13424e-04 DD step 172649999 load imb.: force 23.0% Step Time Lambda 172650000 3453000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17153e+03 1.16797e+04 1.37357e+01 5.10397e+01 -8.92961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34998e+04 -1.50714e+04 -1.22951e+05 3.04147e+04 -9.25366e+04 Temperature Pressure (bar) Constr. rmsd 2.97885e+02 -4.61559e+01 2.03414e-04 DD step 172654999 load imb.: force 24.6% Step Time Lambda 172655000 3453100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89742e+03 1.21340e+04 1.33462e+01 6.53486e+01 -8.92035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44765e+04 -1.51259e+04 -1.23696e+05 3.02149e+04 -9.34810e+04 Temperature Pressure (bar) Constr. rmsd 2.95928e+02 -8.65127e+01 2.09148e-04 DD step 172659999 load imb.: force 22.2% Step Time Lambda 172660000 3453200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85413e+03 1.16531e+04 2.54782e+01 6.64631e+01 -8.89103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40093e+04 -1.49338e+04 -1.23254e+05 3.10180e+04 -9.22363e+04 Temperature Pressure (bar) Constr. rmsd 3.03794e+02 -4.08961e+01 1.84283e-04 DD step 172664999 load imb.: force 21.6% Step Time Lambda 172665000 3453300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12648e+03 1.20299e+04 6.47568e+00 4.77392e+01 -8.88313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.51107e+04 -1.22885e+05 3.02843e+04 -9.26006e+04 Temperature Pressure (bar) Constr. rmsd 2.96608e+02 -3.23892e+00 1.95479e-04 DD step 172669999 load imb.: force 20.3% Step Time Lambda 172670000 3453400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95794e+03 1.19787e+04 1.14293e+01 3.66481e+01 -8.91925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41504e+04 -1.50341e+04 -1.23392e+05 3.10490e+04 -9.23432e+04 Temperature Pressure (bar) Constr. rmsd 3.04097e+02 -2.83688e+01 1.99360e-04 DD step 172674999 load imb.: force 19.5% Step Time Lambda 172675000 3453500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06959e+03 1.20530e+04 9.17950e+00 6.02878e+01 -8.92076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41183e+04 -1.50680e+04 -1.23202e+05 3.07367e+04 -9.24651e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 1.27153e+02 1.97389e-04 DD step 172679999 load imb.: force 24.4% Step Time Lambda 172680000 3453600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92976e+03 1.19131e+04 1.52694e+01 6.02231e+01 -8.96427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41049e+04 -1.50527e+04 -1.23882e+05 3.03087e+04 -9.35732e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 -4.53782e+01 1.78895e-04 DD step 172684999 load imb.: force 23.3% Step Time Lambda 172685000 3453700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03628e+03 1.17984e+04 1.97313e+01 4.14060e+01 -8.96167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34253e+04 -1.49316e+04 -1.23078e+05 3.10677e+04 -9.20101e+04 Temperature Pressure (bar) Constr. rmsd 3.04281e+02 6.88654e+00 1.96203e-04 DD step 172689999 load imb.: force 22.8% Step Time Lambda 172690000 3453800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04760e+03 1.16949e+04 1.81993e+01 4.02662e+01 -8.92841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39852e+04 -1.49102e+04 -1.23379e+05 3.09123e+04 -9.24662e+04 Temperature Pressure (bar) Constr. rmsd 3.02758e+02 -3.95747e+01 2.08341e-04 DD step 172694999 load imb.: force 19.1% Step Time Lambda 172695000 3453900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02041e+03 1.18787e+04 2.44338e+01 8.34634e+01 -8.91448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43861e+04 -1.51075e+04 -1.23631e+05 3.08180e+04 -9.28135e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 7.12466e-01 1.91931e-04 DD step 172699999 load imb.: force 24.6% Step Time Lambda 172700000 3454000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94258e+03 1.20127e+04 2.72022e+01 5.54919e+01 -8.94546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35835e+04 -1.49388e+04 -1.22939e+05 3.05278e+04 -9.24111e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 -1.41780e+02 1.91490e-04 DD step 172704999 load imb.: force 20.2% Step Time Lambda 172705000 3454100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95311e+03 1.19218e+04 2.56208e+01 6.99255e+01 -8.87804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46462e+04 -1.48966e+04 -1.23353e+05 3.08032e+04 -9.25496e+04 Temperature Pressure (bar) Constr. rmsd 3.01690e+02 6.68696e+01 1.93868e-04 DD step 172709999 load imb.: force 22.5% Step Time Lambda 172710000 3454200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26593e+03 1.18119e+04 2.08284e+01 6.73442e+01 -8.96017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38864e+04 -1.49491e+04 -1.23271e+05 3.07259e+04 -9.25454e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 3.45586e+01 1.89407e-04 DD step 172714999 load imb.: force 21.8% Step Time Lambda 172715000 3454300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16785e+03 1.18566e+04 1.66155e+01 5.49511e+01 -8.92975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.50999e+04 -1.23290e+05 3.06855e+04 -9.26049e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -1.03464e+02 1.80252e-04 DD step 172719999 load imb.: force 22.2% Step Time Lambda 172720000 3454400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95844e+03 1.22036e+04 1.36768e+01 5.82113e+01 -8.89902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48616e+04 -1.51866e+04 -1.23805e+05 3.08967e+04 -9.29078e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 -8.33289e+01 2.02209e-04 DD step 172724999 load imb.: force 22.2% Step Time Lambda 172725000 3454500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15781e+03 1.18070e+04 2.35771e+01 7.16548e+01 -8.86768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36624e+04 -1.50881e+04 -1.22367e+05 3.05274e+04 -9.18400e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 4.57274e+01 1.98873e-04 DD step 172729999 load imb.: force 21.1% Step Time Lambda 172730000 3454600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97205e+03 1.18818e+04 1.87644e+01 5.91768e+01 -8.89144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42862e+04 -1.51816e+04 -1.23450e+05 3.02011e+04 -9.32493e+04 Temperature Pressure (bar) Constr. rmsd 2.95793e+02 -4.41759e+01 1.86498e-04 DD step 172734999 load imb.: force 21.7% Step Time Lambda 172735000 3454700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10698e+03 1.19653e+04 3.63618e+01 5.06497e+01 -8.92807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38703e+04 -1.50347e+04 -1.23026e+05 3.06603e+04 -9.23661e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 -8.86897e+00 2.04756e-04 DD step 172739999 load imb.: force 21.3% Step Time Lambda 172740000 3454800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19189e+03 1.18370e+04 2.06100e+01 5.23422e+01 -8.87880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38117e+04 -1.49793e+04 -1.22477e+05 3.03404e+04 -9.21368e+04 Temperature Pressure (bar) Constr. rmsd 2.97157e+02 9.61658e+01 1.98069e-04 DD step 172744999 load imb.: force 21.5% Step Time Lambda 172745000 3454900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88022e+03 1.19945e+04 1.65403e+01 4.18997e+01 -8.82408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44850e+04 -1.50987e+04 -1.22891e+05 3.08606e+04 -9.20309e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 2.02134e+01 2.02636e-04 DD step 172749999 load imb.: force 20.8% Step Time Lambda 172750000 3455000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17340e+03 1.18582e+04 1.68336e+01 4.10243e+01 -8.90938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40379e+04 -1.50295e+04 -1.23072e+05 3.05182e+04 -9.25535e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -3.86644e+01 2.01003e-04 DD step 172754999 load imb.: force 21.6% Step Time Lambda 172755000 3455100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14688e+03 1.22281e+04 2.01775e+01 4.96444e+01 -8.89728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46775e+04 -1.51955e+04 -1.23401e+05 3.03931e+04 -9.30080e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 5.48068e+01 1.93477e-04 DD step 172759999 load imb.: force 21.9% Step Time Lambda 172760000 3455200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96643e+03 1.19622e+04 2.19582e+01 6.82936e+01 -8.93299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36133e+04 -1.49561e+04 -1.22880e+05 3.08177e+04 -9.20627e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -9.15778e+01 1.94832e-04 DD step 172764999 load imb.: force 25.1% Step Time Lambda 172765000 3455300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97394e+03 1.20087e+04 1.07236e+01 5.31455e+01 -8.88382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41544e+04 -1.51179e+04 -1.23064e+05 3.05735e+04 -9.24905e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 -6.38059e+00 1.95737e-04 DD step 172769999 load imb.: force 24.8% Step Time Lambda 172770000 3455400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99013e+03 1.18279e+04 1.99168e+01 5.07550e+01 -8.89648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36996e+04 -1.48537e+04 -1.22629e+05 3.05380e+04 -9.20914e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -5.67773e+00 2.07022e-04 DD step 172774999 load imb.: force 25.0% Step Time Lambda 172775000 3455500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93644e+03 1.19572e+04 8.73564e+00 5.37039e+01 -8.87255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42116e+04 -1.50609e+04 -1.23042e+05 3.09960e+04 -9.20459e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 4.21204e+01 1.89842e-04 DD step 172779999 load imb.: force 22.9% Step Time Lambda 172780000 3455600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94695e+03 1.19479e+04 3.06167e+01 6.31222e+01 -8.91135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44623e+04 -1.50618e+04 -1.23649e+05 3.05293e+04 -9.31198e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 1.34125e+02 1.93260e-04 DD step 172784999 load imb.: force 23.8% Step Time Lambda 172785000 3455700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08863e+03 1.18210e+04 1.19549e+01 5.88388e+01 -8.83046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40328e+04 -1.50394e+04 -1.22396e+05 3.06741e+04 -9.17221e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -3.37781e+01 1.96537e-04 DD step 172789999 load imb.: force 20.4% Step Time Lambda 172790000 3455800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02746e+03 1.18071e+04 2.69021e+01 7.76355e+01 -8.89957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37702e+04 -1.49040e+04 -1.22731e+05 3.07065e+04 -9.20244e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 -2.85918e+01 1.92359e-04 DD step 172794999 load imb.: force 22.6% Step Time Lambda 172795000 3455900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86050e+03 1.19038e+04 1.44188e+01 8.76319e+01 -8.91008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36776e+04 -1.50207e+04 -1.22933e+05 3.08938e+04 -9.20390e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 -5.80016e+01 2.00632e-04 DD step 172799999 load imb.: force 20.1% Step Time Lambda 172800000 3456000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03410e+03 1.17302e+04 2.81690e+01 3.94635e+01 -8.88384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38460e+04 -1.50040e+04 -1.22856e+05 3.08187e+04 -9.20378e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 5.11471e+01 1.88313e-04 DD step 172804999 load imb.: force 25.8% Step Time Lambda 172805000 3456100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00560e+03 1.20286e+04 2.04882e+01 5.98225e+01 -8.87496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42229e+04 -1.50202e+04 -1.22878e+05 3.07367e+04 -9.21414e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -1.09499e+01 1.91061e-04 DD step 172809999 load imb.: force 21.1% Step Time Lambda 172810000 3456200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07908e+03 1.19369e+04 2.82746e+01 4.79113e+01 -8.87636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44524e+04 -1.50210e+04 -1.23145e+05 3.03237e+04 -9.28211e+04 Temperature Pressure (bar) Constr. rmsd 2.96994e+02 -1.04719e+01 1.97238e-04 DD step 172814999 load imb.: force 20.5% Step Time Lambda 172815000 3456300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98824e+03 1.18819e+04 2.07346e+01 7.92692e+01 -8.92128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38093e+04 -1.49294e+04 -1.22981e+05 3.10414e+04 -9.19400e+04 Temperature Pressure (bar) Constr. rmsd 3.04023e+02 6.80886e+01 1.93834e-04 DD step 172819999 load imb.: force 20.6% Step Time Lambda 172820000 3456400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29817e+03 1.19386e+04 2.05205e+01 7.20471e+01 -8.89324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42270e+04 -1.51209e+04 -1.22951e+05 3.03457e+04 -9.26053e+04 Temperature Pressure (bar) Constr. rmsd 2.97209e+02 8.30884e+01 1.98499e-04 DD step 172824999 load imb.: force 22.8% Step Time Lambda 172825000 3456500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03723e+03 1.20909e+04 1.57323e+01 7.26256e+01 -8.85392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42771e+04 -1.51364e+04 -1.22736e+05 3.00115e+04 -9.27247e+04 Temperature Pressure (bar) Constr. rmsd 2.93936e+02 -6.85733e+01 2.06518e-04 DD step 172829999 load imb.: force 22.6% Step Time Lambda 172830000 3456600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01502e+03 1.17654e+04 2.02692e+01 4.63057e+01 -8.95897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38462e+04 -1.49718e+04 -1.23561e+05 3.07285e+04 -9.28321e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 7.54062e+01 1.93010e-04 DD step 172834999 load imb.: force 21.8% Step Time Lambda 172835000 3456700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07363e+03 1.20764e+04 1.89593e+01 6.69396e+01 -8.89257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44019e+04 -1.50613e+04 -1.23153e+05 3.06402e+04 -9.25127e+04 Temperature Pressure (bar) Constr. rmsd 3.00094e+02 7.48254e+01 1.92253e-04 DD step 172839999 load imb.: force 25.3% Step Time Lambda 172840000 3456800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20210e+03 1.19936e+04 1.66890e+01 3.96739e+01 -8.93632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47424e+04 -1.50740e+04 -1.23928e+05 3.04851e+04 -9.34425e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 4.33944e+01 1.94849e-04 DD step 172844999 load imb.: force 20.5% Step Time Lambda 172845000 3456900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20523e+03 1.20266e+04 1.16631e+01 5.76039e+01 -8.98197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45652e+04 -1.51276e+04 -1.24211e+05 3.05277e+04 -9.36837e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 -5.10229e+01 2.04577e-04 Writing checkpoint, step 172848805 at Tue Apr 7 16:37:38 2015 DD step 172849999 load imb.: force 22.3% Step Time Lambda 172850000 3457000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10585e+03 1.18312e+04 2.11576e+01 4.80689e+01 -8.88415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32573e+04 -1.48978e+04 -1.21990e+05 3.07222e+04 -9.12681e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 -3.14775e+01 1.86135e-04 DD step 172854999 load imb.: force 22.2% Step Time Lambda 172855000 3457100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01376e+03 1.20307e+04 1.27537e+01 6.81350e+01 -8.91080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39993e+04 -1.51754e+04 -1.23157e+05 3.06529e+04 -9.25045e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 2.03438e+01 1.98086e-04 DD step 172859999 load imb.: force 22.0% Step Time Lambda 172860000 3457200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98060e+03 1.20460e+04 2.22456e+01 5.51061e+01 -8.94138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38386e+04 -1.50626e+04 -1.23211e+05 3.08012e+04 -9.24098e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 2.98187e+01 1.97095e-04 DD step 172864999 load imb.: force 24.6% Step Time Lambda 172865000 3457300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02163e+03 1.20965e+04 9.65687e+00 6.48063e+01 -8.92757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45503e+04 -1.50441e+04 -1.23678e+05 3.09492e+04 -9.27284e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 9.33066e+01 1.95174e-04 DD step 172869999 load imb.: force 21.1% Step Time Lambda 172870000 3457400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20302e+03 1.19949e+04 1.40644e+01 5.22919e+01 -8.87324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37991e+04 -1.50790e+04 -1.22346e+05 3.05166e+04 -9.18296e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 2.79336e+01 1.87494e-04 DD step 172874999 load imb.: force 22.4% Step Time Lambda 172875000 3457500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32414e+03 1.19222e+04 2.86826e+01 6.04683e+01 -8.92660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42313e+04 -1.50686e+04 -1.23230e+05 3.04292e+04 -9.28012e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 3.85878e+01 1.95254e-04 DD step 172879999 load imb.: force 21.2% Step Time Lambda 172880000 3457600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12579e+03 1.20511e+04 1.99975e+01 5.72812e+01 -8.94651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39864e+04 -1.51982e+04 -1.23396e+05 3.08703e+04 -9.25253e+04 Temperature Pressure (bar) Constr. rmsd 3.02347e+02 1.97424e+01 2.11155e-04 DD step 172884999 load imb.: force 19.8% Step Time Lambda 172885000 3457700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17288e+03 1.17572e+04 2.07511e+01 5.69560e+01 -8.94472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35397e+04 -1.48737e+04 -1.22853e+05 3.10307e+04 -9.18221e+04 Temperature Pressure (bar) Constr. rmsd 3.03918e+02 9.29151e+01 1.97771e-04 DD step 172889999 load imb.: force 22.9% Step Time Lambda 172890000 3457800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97899e+03 1.17721e+04 2.65644e+01 7.51734e+01 -8.90701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44561e+04 -1.50311e+04 -1.23705e+05 3.05990e+04 -9.31055e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 -5.75231e+01 1.94718e-04 DD step 172894999 load imb.: force 21.6% Step Time Lambda 172895000 3457900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11899e+03 1.19879e+04 2.61124e+01 5.93651e+01 -8.90792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39056e+04 -1.51724e+04 -1.22965e+05 3.06475e+04 -9.23174e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -1.37063e+02 1.82130e-04 DD step 172899999 load imb.: force 22.7% Step Time Lambda 172900000 3458000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98799e+03 1.17298e+04 1.19487e+01 7.00485e+01 -8.92913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37529e+04 -1.49612e+04 -1.23206e+05 3.09451e+04 -9.22604e+04 Temperature Pressure (bar) Constr. rmsd 3.03080e+02 6.62660e+01 2.01861e-04 DD step 172904999 load imb.: force 21.7% Step Time Lambda 172905000 3458100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11841e+03 1.18362e+04 2.18435e+01 6.73850e+01 -8.96001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42616e+04 -1.50137e+04 -1.23832e+05 3.04907e+04 -9.33409e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 5.37552e+01 1.85305e-04 DD step 172909999 load imb.: force 22.3% Step Time Lambda 172910000 3458200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96909e+03 1.19141e+04 1.14374e+01 7.27534e+01 -8.90299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34503e+04 -1.49964e+04 -1.22509e+05 3.08134e+04 -9.16958e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 -1.44640e+01 2.03553e-04 DD step 172914999 load imb.: force 23.0% Step Time Lambda 172915000 3458300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86645e+03 1.19231e+04 1.56291e+01 6.87794e+01 -8.92600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48792e+04 -1.50021e+04 -1.24267e+05 3.09069e+04 -9.33606e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 3.80576e+01 2.02304e-04 DD step 172919999 load imb.: force 21.9% Step Time Lambda 172920000 3458400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03687e+03 1.19239e+04 1.76061e+01 7.10070e+01 -8.98112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37969e+04 -1.49663e+04 -1.23525e+05 3.07360e+04 -9.27890e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -3.06910e+01 2.05197e-04 DD step 172924999 load imb.: force 22.7% Step Time Lambda 172925000 3458500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00778e+03 1.21176e+04 2.52423e+01 7.58435e+01 -8.93169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38713e+04 -1.51532e+04 -1.23115e+05 3.07416e+04 -9.23734e+04 Temperature Pressure (bar) Constr. rmsd 3.01086e+02 1.75596e+00 1.91679e-04 DD step 172929999 load imb.: force 20.1% Step Time Lambda 172930000 3458600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97959e+03 1.18895e+04 1.77237e+01 6.43683e+01 -8.90945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38839e+04 -1.50153e+04 -1.23043e+05 3.06972e+04 -9.23453e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 -2.47398e+01 2.04065e-04 DD step 172934999 load imb.: force 22.7% Step Time Lambda 172935000 3458700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20645e+03 1.18136e+04 2.46337e+01 9.05245e+01 -8.94111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38109e+04 -1.50693e+04 -1.23156e+05 3.06776e+04 -9.24785e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 -1.44142e+02 1.93106e-04 DD step 172939999 load imb.: force 21.5% Step Time Lambda 172940000 3458800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88958e+03 1.18905e+04 2.51100e+01 4.54121e+01 -8.99419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33687e+04 -1.50169e+04 -1.23477e+05 3.08561e+04 -9.26209e+04 Temperature Pressure (bar) Constr. rmsd 3.02208e+02 -5.44821e+01 1.84733e-04 DD step 172944999 load imb.: force 21.2% Step Time Lambda 172945000 3458900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19172e+03 1.18780e+04 1.42271e+01 5.11173e+01 -8.94017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35346e+04 -1.50009e+04 -1.22802e+05 3.07160e+04 -9.20862e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 -3.90900e+01 1.93569e-04 DD step 172949999 load imb.: force 20.8% Step Time Lambda 172950000 3459000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94132e+03 1.18487e+04 2.11971e+01 6.45894e+01 -8.91607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37929e+04 -1.50763e+04 -1.23154e+05 3.04601e+04 -9.26940e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 -9.98269e+01 1.97215e-04 DD step 172954999 load imb.: force 22.5% Step Time Lambda 172955000 3459100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97180e+03 1.18676e+04 9.64393e+00 5.00471e+01 -8.91154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39565e+04 -1.50452e+04 -1.23218e+05 3.13753e+04 -9.18428e+04 Temperature Pressure (bar) Constr. rmsd 3.07293e+02 1.56625e+01 2.05048e-04 DD step 172959999 load imb.: force 22.9% Step Time Lambda 172960000 3459200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98027e+03 1.18561e+04 2.00367e+01 3.96522e+01 -8.92026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38883e+04 -1.49661e+04 -1.23161e+05 3.06227e+04 -9.25383e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 1.01556e+01 2.00882e-04 DD step 172964999 load imb.: force 21.2% Step Time Lambda 172965000 3459300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05798e+03 1.17521e+04 1.52574e+01 4.48081e+01 -8.96451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35263e+04 -1.49986e+04 -1.23300e+05 3.03166e+04 -9.29831e+04 Temperature Pressure (bar) Constr. rmsd 2.96925e+02 -7.57576e+01 1.93198e-04 DD step 172969999 load imb.: force 19.9% Step Time Lambda 172970000 3459400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19010e+03 1.20535e+04 2.26580e+01 5.45650e+01 -8.93533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46178e+04 -1.52269e+04 -1.23877e+05 3.06731e+04 -9.32041e+04 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 1.11442e+01 1.99604e-04 DD step 172974999 load imb.: force 21.9% Step Time Lambda 172975000 3459500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00075e+03 1.20069e+04 1.84943e+01 5.65812e+01 -8.98892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33382e+04 -1.50985e+04 -1.23243e+05 3.10947e+04 -9.21485e+04 Temperature Pressure (bar) Constr. rmsd 3.04545e+02 1.36578e+02 2.11306e-04 DD step 172979999 load imb.: force 19.5% Step Time Lambda 172980000 3459600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05571e+03 1.18595e+04 2.08541e+01 6.59072e+01 -8.95106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36508e+04 -1.49641e+04 -1.23124e+05 3.07258e+04 -9.23977e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 -4.49765e+00 2.01757e-04 DD step 172984999 load imb.: force 27.4% Step Time Lambda 172985000 3459700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04465e+03 1.19717e+04 4.56349e+00 6.51660e+01 -8.92068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.51001e+04 -1.23648e+05 3.06074e+04 -9.30409e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 1.74373e+01 1.87842e-04 DD step 172989999 load imb.: force 23.3% Step Time Lambda 172990000 3459800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90733e+03 1.17983e+04 1.51937e+01 7.13992e+01 -8.93314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40665e+04 -1.50152e+04 -1.23621e+05 3.06318e+04 -9.29891e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -9.29192e+01 1.92385e-04 DD step 172994999 load imb.: force 22.4% Step Time Lambda 172995000 3459900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14501e+03 1.19627e+04 1.72606e+01 6.44896e+01 -8.91609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37591e+04 -1.50377e+04 -1.22768e+05 3.10589e+04 -9.17094e+04 Temperature Pressure (bar) Constr. rmsd 3.04194e+02 -6.62851e+01 2.14316e-04 DD step 172999999 load imb.: force 22.1% Step Time Lambda 173000000 3460000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17644e+03 1.18067e+04 3.90011e+01 5.63286e+01 -8.98923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38409e+04 -1.49540e+04 -1.23609e+05 3.06676e+04 -9.29411e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 -2.99676e+01 2.00896e-04 DD step 173004999 load imb.: force 21.9% Step Time Lambda 173005000 3460100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93711e+03 1.19718e+04 8.41144e+00 5.24742e+01 -8.88655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42338e+04 -1.51022e+04 -1.23232e+05 3.04097e+04 -9.28220e+04 Temperature Pressure (bar) Constr. rmsd 2.97836e+02 6.72024e+01 1.95838e-04 DD step 173009999 load imb.: force 25.1% Step Time Lambda 173010000 3460200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09731e+03 1.19288e+04 2.00751e+01 6.04543e+01 -8.98870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37500e+04 -1.50006e+04 -1.23531e+05 3.08847e+04 -9.26463e+04 Temperature Pressure (bar) Constr. rmsd 3.02488e+02 -3.32252e+01 1.96431e-04 DD step 173014999 load imb.: force 21.6% Step Time Lambda 173015000 3460300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09918e+03 1.18378e+04 1.86677e+01 5.56806e+01 -8.91659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45252e+04 -1.51005e+04 -1.23780e+05 3.08526e+04 -9.29278e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 1.61077e+01 2.00410e-04 DD step 173019999 load imb.: force 22.9% Step Time Lambda 173020000 3460400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99009e+03 1.17655e+04 2.19982e+01 4.27914e+01 -8.88357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42424e+04 -1.49406e+04 -1.23198e+05 3.05777e+04 -9.26207e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 1.49171e+02 1.93447e-04 DD step 173024999 load imb.: force 24.5% Step Time Lambda 173025000 3460500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05426e+03 1.17313e+04 2.14479e+01 5.55691e+01 -8.92312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32234e+04 -1.48997e+04 -1.22492e+05 3.05376e+04 -9.19541e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 -2.62748e+01 2.01094e-04 DD step 173029999 load imb.: force 22.8% Step Time Lambda 173030000 3460600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17849e+03 1.19822e+04 2.76552e+01 4.31346e+01 -8.91076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37563e+04 -1.50607e+04 -1.22693e+05 3.11782e+04 -9.15148e+04 Temperature Pressure (bar) Constr. rmsd 3.05363e+02 -7.40119e+01 1.98372e-04 DD step 173034999 load imb.: force 21.8% Step Time Lambda 173035000 3460700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12876e+03 1.18536e+04 8.96769e+00 5.83464e+01 -8.90360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42119e+04 -1.50254e+04 -1.23224e+05 3.02446e+04 -9.29791e+04 Temperature Pressure (bar) Constr. rmsd 2.96219e+02 5.90678e-01 1.96249e-04 DD step 173039999 load imb.: force 22.3% Step Time Lambda 173040000 3460800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05758e+03 1.18067e+04 8.31491e+00 3.85187e+01 -8.93025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32845e+04 -1.49837e+04 -1.22660e+05 3.09542e+04 -9.17054e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 4.01940e+01 2.01437e-04 DD step 173044999 load imb.: force 19.9% Step Time Lambda 173045000 3460900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13305e+03 1.17299e+04 1.25324e+01 6.04891e+01 -8.96098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40019e+04 -1.48184e+04 -1.23494e+05 3.06151e+04 -9.28791e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 -1.78441e+01 1.98780e-04 DD step 173049999 load imb.: force 23.4% Step Time Lambda 173050000 3461000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22434e+03 1.18996e+04 2.74805e+01 5.11570e+01 -8.91318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42090e+04 -1.51012e+04 -1.23239e+05 3.07468e+04 -9.24926e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 1.36012e+02 2.11478e-04 DD step 173054999 load imb.: force 21.9% Step Time Lambda 173055000 3461100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08625e+03 1.19283e+04 1.86996e+01 6.01565e+01 -8.91250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33986e+04 -1.50774e+04 -1.22508e+05 3.09462e+04 -9.15613e+04 Temperature Pressure (bar) Constr. rmsd 3.03091e+02 1.98453e+01 2.05156e-04 DD step 173059999 load imb.: force 21.6% Step Time Lambda 173060000 3461200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88921e+03 1.19439e+04 1.52401e+01 8.13076e+01 -8.94138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38428e+04 -1.50305e+04 -1.23358e+05 3.04111e+04 -9.29464e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 -6.60372e+01 2.06910e-04 DD step 173064999 load imb.: force 24.4% Step Time Lambda 173065000 3461300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20556e+03 1.18262e+04 3.68026e+01 5.89652e+01 -8.93896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40894e+04 -1.52014e+04 -1.23553e+05 3.07446e+04 -9.28083e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 2.85425e+01 1.93937e-04 DD step 173069999 load imb.: force 19.5% Step Time Lambda 173070000 3461400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22337e+03 1.17351e+04 1.61415e+01 7.64876e+01 -8.92204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38666e+04 -1.50465e+04 -1.23082e+05 3.06462e+04 -9.24361e+04 Temperature Pressure (bar) Constr. rmsd 3.00152e+02 9.14840e+01 1.95996e-04 DD step 173074999 load imb.: force 19.3% Step Time Lambda 173075000 3461500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96323e+03 1.20977e+04 1.69472e+01 5.31827e+01 -8.87811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.51387e+04 -1.23497e+05 3.04990e+04 -9.29975e+04 Temperature Pressure (bar) Constr. rmsd 2.98711e+02 2.12058e+01 1.90809e-04 DD step 173079999 load imb.: force 23.1% Step Time Lambda 173080000 3461600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12931e+03 1.18029e+04 2.24026e+01 5.30450e+01 -8.94788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41364e+04 -1.50449e+04 -1.23652e+05 3.08112e+04 -9.28411e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 1.06839e+02 1.96280e-04 DD step 173084999 load imb.: force 21.4% Step Time Lambda 173085000 3461700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70340e+03 1.19512e+04 1.18761e+01 7.49831e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33118e+04 -1.49478e+04 -1.22837e+05 3.08720e+04 -9.19646e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 -9.44319e+01 2.02861e-04 DD step 173089999 load imb.: force 22.4% Step Time Lambda 173090000 3461800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89550e+03 1.21815e+04 1.75804e+01 4.29436e+01 -8.89288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44528e+04 -1.51665e+04 -1.23411e+05 3.05612e+04 -9.28493e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 -1.19737e+02 1.99480e-04 DD step 173094999 load imb.: force 19.4% Step Time Lambda 173095000 3461900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14708e+03 1.16508e+04 1.48812e+01 6.85923e+01 -8.91300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37677e+04 -1.48968e+04 -1.22913e+05 3.05990e+04 -9.23143e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 -3.35786e+01 1.91926e-04 DD step 173099999 load imb.: force 20.0% Step Time Lambda 173100000 3462000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00730e+03 1.18587e+04 8.69930e+00 6.36726e+01 -8.95685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35587e+04 -1.49453e+04 -1.23134e+05 3.06054e+04 -9.25287e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 3.03040e+00 1.92026e-04 DD step 173104999 load imb.: force 23.1% Step Time Lambda 173105000 3462100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16290e+03 1.20074e+04 2.30235e+01 7.91073e+01 -8.97895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35428e+04 -1.51395e+04 -1.23199e+05 3.04151e+04 -9.27842e+04 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 1.65537e+01 1.98194e-04 DD step 173109999 load imb.: force 19.2% Step Time Lambda 173110000 3462200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04582e+03 1.18545e+04 2.10053e+01 5.15958e+01 -8.94119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40919e+04 -1.50127e+04 -1.23544e+05 3.02844e+04 -9.32591e+04 Temperature Pressure (bar) Constr. rmsd 2.96609e+02 -6.51347e+01 1.97343e-04 DD step 173114999 load imb.: force 21.9% Step Time Lambda 173115000 3462300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00368e+03 1.20232e+04 1.67398e+01 6.80300e+01 -8.95091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37748e+04 -1.50171e+04 -1.23189e+05 3.05257e+04 -9.26636e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 -1.38426e+02 1.87171e-04 DD step 173119999 load imb.: force 18.4% Step Time Lambda 173120000 3462400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08574e+03 1.20599e+04 1.06473e+01 3.95958e+01 -8.91154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39950e+04 -1.50828e+04 -1.22997e+05 3.04993e+04 -9.24981e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 1.01075e+01 2.00855e-04 DD step 173124999 load imb.: force 23.5% Step Time Lambda 173125000 3462500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09934e+03 1.19996e+04 1.59762e+01 5.06189e+01 -8.90900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.51514e+04 -1.23340e+05 3.09406e+04 -9.23992e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -6.05607e+01 2.07560e-04 DD step 173129999 load imb.: force 25.4% Step Time Lambda 173130000 3462600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17477e+03 1.18824e+04 2.65042e+01 4.79714e+01 -8.93333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35027e+04 -1.48700e+04 -1.22574e+05 3.06128e+04 -9.19616e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 4.02268e+01 1.94654e-04 DD step 173134999 load imb.: force 21.0% Step Time Lambda 173135000 3462700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10570e+03 1.18709e+04 1.02296e+01 4.12594e+01 -8.95489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40689e+04 -1.51786e+04 -1.23768e+05 3.06799e+04 -9.30883e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 -3.27056e+01 1.94127e-04 DD step 173139999 load imb.: force 26.3% Step Time Lambda 173140000 3462800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11767e+03 1.18641e+04 1.21317e+01 4.48202e+01 -8.90662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41654e+04 -1.51109e+04 -1.23304e+05 3.07538e+04 -9.25500e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 -9.70634e+01 2.00477e-04 DD step 173144999 load imb.: force 20.1% Step Time Lambda 173145000 3462900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02649e+03 1.21572e+04 1.76780e+01 5.33886e+01 -8.88084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42090e+04 -1.51365e+04 -1.22899e+05 3.06472e+04 -9.22519e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 6.92779e+01 2.00907e-04 DD step 173149999 load imb.: force 21.3% Step Time Lambda 173150000 3463000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04006e+03 1.18493e+04 2.17264e+01 4.21864e+01 -8.97936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40889e+04 -1.51200e+04 -1.24049e+05 3.05383e+04 -9.35110e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -5.23175e+01 2.00836e-04 DD step 173154999 load imb.: force 20.7% Step Time Lambda 173155000 3463100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15830e+03 1.17152e+04 9.51662e+00 5.92362e+01 -8.93812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35665e+04 -1.49934e+04 -1.22999e+05 3.04600e+04 -9.25389e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 5.40808e+01 1.93725e-04 DD step 173159999 load imb.: force 23.5% Step Time Lambda 173160000 3463200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85898e+03 1.16284e+04 1.91324e+01 6.73055e+01 -8.93866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37104e+04 -1.48530e+04 -1.23376e+05 3.03467e+04 -9.30294e+04 Temperature Pressure (bar) Constr. rmsd 2.97219e+02 -5.38825e+01 1.92504e-04 DD step 173164999 load imb.: force 21.2% Step Time Lambda 173165000 3463300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07123e+03 1.18931e+04 1.89872e+01 6.44869e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42882e+04 -1.50569e+04 -1.23657e+05 3.05709e+04 -9.30862e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 5.90332e+01 2.03228e-04 DD step 173169999 load imb.: force 20.9% Step Time Lambda 173170000 3463400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96650e+03 1.21483e+04 2.43678e+01 8.31342e+01 -8.96587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43477e+04 -1.50890e+04 -1.23873e+05 3.03988e+04 -9.34743e+04 Temperature Pressure (bar) Constr. rmsd 2.97729e+02 -1.98904e+01 1.97594e-04 DD step 173174999 load imb.: force 21.7% Step Time Lambda 173175000 3463500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17955e+03 1.17809e+04 2.14639e+01 5.15538e+01 -8.96899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37991e+04 -1.50655e+04 -1.23521e+05 3.06114e+04 -9.29097e+04 Temperature Pressure (bar) Constr. rmsd 2.99812e+02 6.84867e+01 2.01406e-04 DD step 173179999 load imb.: force 24.1% Step Time Lambda 173180000 3463600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02331e+03 1.19949e+04 2.23568e+01 6.90981e+01 -8.93578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40874e+04 -1.50341e+04 -1.23370e+05 3.06967e+04 -9.26729e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -3.77051e+00 1.91635e-04 DD step 173184999 load imb.: force 22.8% Step Time Lambda 173185000 3463700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99225e+03 1.18837e+04 1.40831e+01 6.22412e+01 -8.90224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44070e+04 -1.50393e+04 -1.23516e+05 3.06783e+04 -9.28382e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 1.10015e+02 2.09783e-04 DD step 173189999 load imb.: force 21.1% Step Time Lambda 173190000 3463800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11045e+03 1.18313e+04 9.95251e+00 6.09800e+01 -8.97294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42962e+04 -1.50295e+04 -1.24043e+05 3.06321e+04 -9.34104e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 7.48789e+00 1.98952e-04 DD step 173194999 load imb.: force 25.3% Step Time Lambda 173195000 3463900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21180e+03 1.18918e+04 9.33102e+00 5.79497e+01 -8.93820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40376e+04 -1.50612e+04 -1.23310e+05 3.08449e+04 -9.24650e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 5.67986e+01 2.01435e-04 DD step 173199999 load imb.: force 22.4% Step Time Lambda 173200000 3464000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00105e+03 1.17715e+04 2.27338e+01 4.61453e+01 -8.95689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37579e+04 -1.49666e+04 -1.23452e+05 3.10864e+04 -9.23656e+04 Temperature Pressure (bar) Constr. rmsd 3.04464e+02 1.84275e+02 2.00345e-04 DD step 173204999 load imb.: force 20.5% Step Time Lambda 173205000 3464100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03021e+03 1.17963e+04 2.38790e+01 6.35695e+01 -8.95948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39582e+04 -1.49887e+04 -1.23628e+05 3.05849e+04 -9.30428e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 -2.27753e+01 2.06290e-04 DD step 173209999 load imb.: force 21.5% Step Time Lambda 173210000 3464200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09369e+03 1.21397e+04 2.16633e+01 5.02450e+01 -8.94837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38834e+04 -1.51220e+04 -1.23184e+05 3.06999e+04 -9.24840e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 -3.49132e+01 1.98235e-04 DD step 173214999 load imb.: force 19.7% Step Time Lambda 173215000 3464300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02206e+03 1.19401e+04 7.64135e+00 5.64546e+01 -8.93927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41723e+04 -1.50947e+04 -1.23633e+05 3.11212e+04 -9.25122e+04 Temperature Pressure (bar) Constr. rmsd 3.04805e+02 1.69106e+01 2.13108e-04 DD step 173219999 load imb.: force 20.7% Step Time Lambda 173220000 3464400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95216e+03 1.19868e+04 1.31006e+01 5.92018e+01 -8.92882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34774e+04 -1.49997e+04 -1.22754e+05 3.06948e+04 -9.20593e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 -1.75606e+01 2.15453e-04 DD step 173224999 load imb.: force 24.9% Step Time Lambda 173225000 3464500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96691e+03 1.21129e+04 3.19079e+01 5.58821e+01 -8.92933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42594e+04 -1.52337e+04 -1.23619e+05 3.07307e+04 -9.28880e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -4.83339e+01 2.01942e-04 DD step 173229999 load imb.: force 19.4% Step Time Lambda 173230000 3464600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.18614e+04 1.76812e+01 4.32160e+01 -8.94072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44965e+04 -1.51207e+04 -1.24032e+05 3.06119e+04 -9.34197e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 -2.31317e+01 1.88683e-04 DD step 173234999 load imb.: force 22.4% Step Time Lambda 173235000 3464700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98857e+03 1.19221e+04 1.62631e+01 5.86867e+01 -8.96417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41595e+04 -1.49399e+04 -1.23756e+05 3.07962e+04 -9.29593e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 -8.43620e+00 1.98431e-04 DD step 173239999 load imb.: force 20.2% Step Time Lambda 173240000 3464800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93737e+03 1.18734e+04 2.02438e+01 3.74991e+01 -8.96892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33724e+04 -1.49496e+04 -1.23143e+05 3.04556e+04 -9.26871e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 -1.15999e+01 1.98919e-04 DD step 173244999 load imb.: force 23.9% Step Time Lambda 173245000 3464900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19611e+03 1.19586e+04 1.25795e+01 5.03456e+01 -8.95710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44599e+04 -1.51034e+04 -1.23917e+05 3.12576e+04 -9.26590e+04 Temperature Pressure (bar) Constr. rmsd 3.06140e+02 -6.82220e+01 1.95638e-04 DD step 173249999 load imb.: force 19.7% Step Time Lambda 173250000 3465000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10319e+03 1.18835e+04 2.58654e+01 8.01501e+01 -8.91777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36356e+04 -1.49137e+04 -1.22634e+05 3.09798e+04 -9.16545e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 -7.39797e+01 1.90078e-04 DD step 173254999 load imb.: force 20.1% Step Time Lambda 173255000 3465100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07340e+03 1.17134e+04 9.88200e+00 4.73832e+01 -8.93922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38919e+04 -1.48729e+04 -1.23313e+05 3.05537e+04 -9.27592e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 8.54080e+01 2.03924e-04 DD step 173259999 load imb.: force 22.5% Step Time Lambda 173260000 3465200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05334e+03 1.17229e+04 2.79590e+01 7.88098e+01 -8.86243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38155e+04 -1.50141e+04 -1.22571e+05 3.05330e+04 -9.20379e+04 Temperature Pressure (bar) Constr. rmsd 2.99043e+02 -3.23787e+01 1.95351e-04 DD step 173264999 load imb.: force 24.3% Step Time Lambda 173265000 3465300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12620e+03 1.20106e+04 1.04309e+01 6.04728e+01 -8.94537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40174e+04 -1.50656e+04 -1.23329e+05 3.10100e+04 -9.23189e+04 Temperature Pressure (bar) Constr. rmsd 3.03715e+02 -1.13319e+01 2.00266e-04 DD step 173269999 load imb.: force 19.7% Step Time Lambda 173270000 3465400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87883e+03 1.19468e+04 1.83250e+01 8.06955e+01 -8.89824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41019e+04 -1.50178e+04 -1.23178e+05 3.06240e+04 -9.25535e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 9.16113e+00 2.11886e-04 DD step 173274999 load imb.: force 22.0% Step Time Lambda 173275000 3465500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99343e+03 1.18951e+04 9.61660e+00 3.93784e+01 -8.92239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41544e+04 -1.49726e+04 -1.23413e+05 3.05229e+04 -9.28905e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 3.31629e+01 2.01684e-04 DD step 173279999 load imb.: force 21.1% Step Time Lambda 173280000 3465600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96627e+03 1.18735e+04 1.31373e+01 6.23129e+01 -8.97250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36027e+04 -1.49032e+04 -1.23316e+05 3.06170e+04 -9.26986e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -8.88535e+01 1.93174e-04 DD step 173284999 load imb.: force 21.0% Step Time Lambda 173285000 3465700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99498e+03 1.18597e+04 1.31384e+01 4.99119e+01 -8.91809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39485e+04 -1.49737e+04 -1.23185e+05 3.08525e+04 -9.23329e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 5.80367e+01 2.02427e-04 DD step 173289999 load imb.: force 18.5% Step Time Lambda 173290000 3465800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24229e+03 1.19163e+04 1.04297e+01 5.67588e+01 -8.95039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37038e+04 -1.49759e+04 -1.22958e+05 3.07683e+04 -9.21896e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 7.72801e+01 2.11091e-04 DD step 173294999 load imb.: force 21.2% Step Time Lambda 173295000 3465900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15740e+03 1.16441e+04 1.75125e+01 6.05009e+01 -8.94342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34265e+04 -1.49185e+04 -1.22900e+05 3.05096e+04 -9.23901e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 6.69911e+01 1.97059e-04 DD step 173299999 load imb.: force 20.5% Step Time Lambda 173300000 3466000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84768e+03 1.20562e+04 1.45449e+01 5.19519e+01 -8.94680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40183e+04 -1.50186e+04 -1.23535e+05 3.06826e+04 -9.28520e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 -1.92866e+01 1.94586e-04 DD step 173304999 load imb.: force 20.4% Step Time Lambda 173305000 3466100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09099e+03 1.19026e+04 1.22250e+01 4.94489e+01 -8.95423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34923e+04 -1.50610e+04 -1.23040e+05 3.05931e+04 -9.24472e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -7.76649e+01 1.91234e-04 Writing checkpoint, step 173306465 at Tue Apr 7 16:52:38 2015 DD step 173309999 load imb.: force 21.1% Step Time Lambda 173310000 3466200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80648e+03 1.20786e+04 1.13794e+01 5.16911e+01 -8.89482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37708e+04 -1.50411e+04 -1.22812e+05 3.08351e+04 -9.19769e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 -1.32544e+02 2.04454e-04 DD step 173314999 load imb.: force 23.3% Step Time Lambda 173315000 3466300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09201e+03 1.18120e+04 1.39937e+01 7.04171e+01 -8.89235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39770e+04 -1.50489e+04 -1.22961e+05 3.03594e+04 -9.26016e+04 Temperature Pressure (bar) Constr. rmsd 2.97343e+02 9.94790e+01 1.92421e-04 DD step 173319999 load imb.: force 22.8% Step Time Lambda 173320000 3466400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02716e+03 1.18951e+04 2.00094e+01 6.96623e+01 -8.91431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.49908e+04 -1.23068e+05 3.05533e+04 -9.25143e+04 Temperature Pressure (bar) Constr. rmsd 2.99242e+02 1.22144e+01 1.83007e-04 DD step 173324999 load imb.: force 21.6% Step Time Lambda 173325000 3466500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10570e+03 1.19272e+04 2.83634e+01 5.34047e+01 -8.91308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36790e+04 -1.50321e+04 -1.22727e+05 3.07284e+04 -9.19988e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 -3.08200e+00 2.02658e-04 DD step 173329999 load imb.: force 20.1% Step Time Lambda 173330000 3466600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98685e+03 1.19789e+04 1.42017e+01 5.37798e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37411e+04 -1.50873e+04 -1.23001e+05 3.08850e+04 -9.21161e+04 Temperature Pressure (bar) Constr. rmsd 3.02491e+02 -6.20556e+01 2.01917e-04 DD step 173334999 load imb.: force 19.9% Step Time Lambda 173335000 3466700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29880e+03 1.20808e+04 1.75807e+01 4.62593e+01 -8.89036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41030e+04 -1.51928e+04 -1.22756e+05 3.10620e+04 -9.16940e+04 Temperature Pressure (bar) Constr. rmsd 3.04224e+02 3.51123e+01 1.99194e-04 DD step 173339999 load imb.: force 19.2% Step Time Lambda 173340000 3466800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23558e+03 1.18445e+04 1.25913e+01 6.09152e+01 -8.92469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35345e+04 -1.49504e+04 -1.22578e+05 3.04448e+04 -9.21334e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 2.10753e+01 1.83687e-04 DD step 173344999 load imb.: force 21.2% Step Time Lambda 173345000 3466900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89111e+03 1.19477e+04 2.02148e+01 6.39504e+01 -8.84081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44830e+04 -1.50907e+04 -1.23059e+05 3.07381e+04 -9.23208e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 -6.10831e+01 1.99298e-04 DD step 173349999 load imb.: force 21.8% Step Time Lambda 173350000 3467000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14844e+03 1.21100e+04 1.38675e+01 6.51383e+01 -8.92896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44113e+04 -1.51744e+04 -1.23538e+05 3.07429e+04 -9.27950e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 -1.65418e+01 1.86544e-04 DD step 173354999 load imb.: force 21.3% Step Time Lambda 173355000 3467100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99675e+03 1.16033e+04 8.44862e+00 8.63008e+01 -8.90787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37722e+04 -1.49849e+04 -1.23141e+05 3.04954e+04 -9.26455e+04 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 3.32793e+01 2.00063e-04 DD step 173359999 load imb.: force 21.0% Step Time Lambda 173360000 3467200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06175e+03 1.18196e+04 2.11345e+01 3.13400e+01 -8.97700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35178e+04 -1.50287e+04 -1.23383e+05 3.08373e+04 -9.25455e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 2.39973e+01 2.10578e-04 DD step 173364999 load imb.: force 24.3% Step Time Lambda 173365000 3467300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05110e+03 1.19957e+04 1.70524e+01 5.77744e+01 -8.94113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41694e+04 -1.50499e+04 -1.23509e+05 3.06478e+04 -9.28611e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 3.40815e+01 2.04679e-04 DD step 173369999 load imb.: force 21.7% Step Time Lambda 173370000 3467400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97479e+03 1.18661e+04 1.93858e+01 6.49323e+01 -8.92346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38438e+04 -1.49340e+04 -1.23087e+05 3.06603e+04 -9.24268e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 -8.70651e+01 1.97267e-04 DD step 173374999 load imb.: force 22.4% Step Time Lambda 173375000 3467500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91936e+03 1.19561e+04 1.93525e+01 4.77557e+01 -8.92212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37090e+04 -1.49992e+04 -1.22987e+05 3.03159e+04 -9.26709e+04 Temperature Pressure (bar) Constr. rmsd 2.96918e+02 -1.59132e+02 1.93434e-04 DD step 173379999 load imb.: force 21.4% Step Time Lambda 173380000 3467600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00359e+03 1.21168e+04 2.21016e+01 7.34340e+01 -8.91564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41801e+04 -1.49400e+04 -1.23061e+05 3.08030e+04 -9.22576e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 -5.76977e+01 1.91388e-04 DD step 173384999 load imb.: force 22.9% Step Time Lambda 173385000 3467700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26805e+03 1.18287e+04 1.92750e+01 5.75303e+01 -8.93129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39786e+04 -1.51002e+04 -1.23218e+05 3.02874e+04 -9.29307e+04 Temperature Pressure (bar) Constr. rmsd 2.96638e+02 -4.55002e+01 1.84391e-04 DD step 173389999 load imb.: force 20.9% Step Time Lambda 173390000 3467800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04440e+03 1.18569e+04 1.45200e+01 8.22132e+01 -8.94652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33285e+04 -1.49389e+04 -1.22735e+05 3.03683e+04 -9.23663e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 5.79427e+01 1.90451e-04 DD step 173394999 load imb.: force 21.5% Step Time Lambda 173395000 3467900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06415e+03 1.21589e+04 3.38891e+01 7.11751e+01 -8.99619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39958e+04 -1.51413e+04 -1.23771e+05 3.05738e+04 -9.31970e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 -2.16226e+01 1.91563e-04 DD step 173399999 load imb.: force 23.7% Step Time Lambda 173400000 3468000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97901e+03 1.18981e+04 9.52830e+00 4.45785e+01 -8.91604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38183e+04 -1.48765e+04 -1.22924e+05 3.05060e+04 -9.24180e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 3.90573e+01 1.91195e-04 DD step 173404999 load imb.: force 24.0% Step Time Lambda 173405000 3468100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07497e+03 1.18104e+04 1.10263e+01 6.40747e+01 -8.93059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39246e+04 -1.49488e+04 -1.23219e+05 3.07155e+04 -9.25033e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 5.58078e+01 1.98655e-04 DD step 173409999 load imb.: force 21.7% Step Time Lambda 173410000 3468200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15391e+03 1.20715e+04 2.19371e+01 5.85722e+01 -8.90053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40032e+04 -1.50962e+04 -1.22799e+05 3.09602e+04 -9.18387e+04 Temperature Pressure (bar) Constr. rmsd 3.03227e+02 7.01274e+01 2.01732e-04 DD step 173414999 load imb.: force 21.8% Step Time Lambda 173415000 3468300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04082e+03 1.18732e+04 1.67214e+01 5.98263e+01 -8.94051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39576e+04 -1.50243e+04 -1.23396e+05 3.06293e+04 -9.27671e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 1.17305e+01 1.92046e-04 DD step 173419999 load imb.: force 22.9% Step Time Lambda 173420000 3468400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96289e+03 1.19181e+04 2.99918e+01 4.80563e+01 -8.89265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39179e+04 -1.48751e+04 -1.22761e+05 3.07658e+04 -9.19947e+04 Temperature Pressure (bar) Constr. rmsd 3.01324e+02 -5.28275e+01 1.96439e-04 DD step 173424999 load imb.: force 22.0% Step Time Lambda 173425000 3468500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86420e+03 1.20079e+04 2.33356e+01 6.55296e+01 -8.86229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42879e+04 -1.49522e+04 -1.22902e+05 3.05784e+04 -9.23236e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -6.93672e+01 1.89411e-04 DD step 173429999 load imb.: force 22.1% Step Time Lambda 173430000 3468600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19674e+03 1.19588e+04 2.17608e+01 5.80215e+01 -8.93051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42015e+04 -1.50548e+04 -1.23326e+05 3.04155e+04 -9.29105e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 -1.51593e+01 1.95501e-04 DD step 173434999 load imb.: force 21.9% Step Time Lambda 173435000 3468700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09544e+03 1.19566e+04 3.56677e+01 6.57524e+01 -8.90772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42015e+04 -1.50974e+04 -1.23223e+05 3.05043e+04 -9.27184e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 1.37100e+01 1.89034e-04 DD step 173439999 load imb.: force 21.3% Step Time Lambda 173440000 3468800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05505e+03 1.19614e+04 1.58807e+01 6.63430e+01 -8.92087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41243e+04 -1.50264e+04 -1.23261e+05 3.09516e+04 -9.23091e+04 Temperature Pressure (bar) Constr. rmsd 3.03143e+02 -5.13830e+01 2.01978e-04 DD step 173444999 load imb.: force 23.2% Step Time Lambda 173445000 3468900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07833e+03 1.19969e+04 2.37820e+01 7.65398e+01 -8.95149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41147e+04 -1.51013e+04 -1.23555e+05 3.03712e+04 -9.31842e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 -1.88018e+01 1.83148e-04 DD step 173449999 load imb.: force 22.7% Step Time Lambda 173450000 3469000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84044e+03 1.18601e+04 1.42454e+01 6.80847e+01 -8.92201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38008e+04 -1.48527e+04 -1.23091e+05 3.05357e+04 -9.25550e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 3.67089e+01 1.85111e-04 DD step 173454999 load imb.: force 21.8% Step Time Lambda 173455000 3469100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25462e+03 1.20016e+04 1.53812e+01 5.45038e+01 -8.90913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37239e+04 -1.50682e+04 -1.22557e+05 3.02843e+04 -9.22730e+04 Temperature Pressure (bar) Constr. rmsd 2.96608e+02 -8.09032e+01 1.92922e-04 DD step 173459999 load imb.: force 21.4% Step Time Lambda 173460000 3469200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88769e+03 1.19469e+04 1.08485e+01 4.63730e+01 -8.89281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41914e+04 -1.48358e+04 -1.23064e+05 3.07507e+04 -9.23128e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 -1.33544e+01 1.89352e-04 DD step 173464999 load imb.: force 20.7% Step Time Lambda 173465000 3469300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12741e+03 1.18610e+04 1.71468e+01 6.13027e+01 -8.92019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39322e+04 -1.50185e+04 -1.23086e+05 3.03390e+04 -9.27468e+04 Temperature Pressure (bar) Constr. rmsd 2.97144e+02 -4.19765e+01 1.99059e-04 DD step 173469999 load imb.: force 21.0% Step Time Lambda 173470000 3469400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07089e+03 1.18998e+04 4.22733e+00 5.42963e+01 -8.91135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35664e+04 -1.49908e+04 -1.22641e+05 3.04511e+04 -9.21903e+04 Temperature Pressure (bar) Constr. rmsd 2.98241e+02 -4.42741e+01 1.93101e-04 DD step 173474999 load imb.: force 24.4% Step Time Lambda 173475000 3469500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80793e+03 1.19807e+04 1.89527e+01 6.05542e+01 -8.89885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41349e+04 -1.49962e+04 -1.23251e+05 3.03850e+04 -9.28665e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 1.58194e+01 1.97478e-04 DD step 173479999 load imb.: force 19.8% Step Time Lambda 173480000 3469600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03743e+03 1.18982e+04 2.80620e+01 8.23697e+01 -8.87865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41286e+04 -1.48774e+04 -1.22746e+05 3.10409e+04 -9.17055e+04 Temperature Pressure (bar) Constr. rmsd 3.04018e+02 -1.31720e+01 1.91628e-04 DD step 173484999 load imb.: force 21.8% Step Time Lambda 173485000 3469700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02214e+03 1.18900e+04 3.81763e+01 8.26525e+01 -8.89590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34208e+04 -1.49246e+04 -1.22271e+05 3.05384e+04 -9.17330e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -1.19610e+01 1.97513e-04 DD step 173489999 load imb.: force 21.1% Step Time Lambda 173490000 3469800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04401e+03 1.18636e+04 2.78789e+01 6.65668e+01 -8.93423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35545e+04 -1.50495e+04 -1.22944e+05 3.09272e+04 -9.20170e+04 Temperature Pressure (bar) Constr. rmsd 3.02904e+02 -3.04196e+01 2.00908e-04 DD step 173494999 load imb.: force 22.9% Step Time Lambda 173495000 3469900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12582e+03 1.16996e+04 1.93483e+01 7.09124e+01 -8.90955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37890e+04 -1.49602e+04 -1.22929e+05 3.06489e+04 -9.22800e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 1.36847e+01 1.92168e-04 DD step 173499999 load imb.: force 22.3% Step Time Lambda 173500000 3470000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18645e+03 1.19412e+04 2.21652e+01 5.26145e+01 -8.93877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38698e+04 -1.50708e+04 -1.23126e+05 3.05735e+04 -9.25523e+04 Temperature Pressure (bar) Constr. rmsd 2.99440e+02 -4.77328e+01 2.02116e-04 DD step 173504999 load imb.: force 20.2% Step Time Lambda 173505000 3470100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99296e+03 1.16748e+04 1.48717e+01 4.71979e+01 -8.94496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34155e+04 -1.49320e+04 -1.23067e+05 3.06131e+04 -9.24542e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -6.14806e+01 1.89826e-04 DD step 173509999 load imb.: force 25.3% Step Time Lambda 173510000 3470200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04910e+03 1.18942e+04 1.48318e+01 6.16953e+01 -8.90520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36126e+04 -1.49630e+04 -1.22608e+05 3.03986e+04 -9.22091e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 1.19180e+02 1.89897e-04 DD step 173514999 load imb.: force 23.1% Step Time Lambda 173515000 3470300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97683e+03 1.19272e+04 2.67033e+01 6.29892e+01 -8.91080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42575e+04 -1.49303e+04 -1.23302e+05 3.07025e+04 -9.25996e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 -2.33657e+01 2.05521e-04 DD step 173519999 load imb.: force 24.4% Step Time Lambda 173520000 3470400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15909e+03 1.20014e+04 2.18478e+01 6.56836e+01 -8.93171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37936e+04 -1.51039e+04 -1.22967e+05 3.04074e+04 -9.25591e+04 Temperature Pressure (bar) Constr. rmsd 2.97814e+02 -1.03610e+00 1.99377e-04 DD step 173524999 load imb.: force 23.7% Step Time Lambda 173525000 3470500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94163e+03 1.18027e+04 1.61901e+01 4.30202e+01 -8.92388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37410e+04 -1.50677e+04 -1.23244e+05 3.09161e+04 -9.23279e+04 Temperature Pressure (bar) Constr. rmsd 3.02795e+02 3.47688e+01 2.02441e-04 DD step 173529999 load imb.: force 20.4% Step Time Lambda 173530000 3470600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20911e+03 1.18979e+04 1.60805e+01 5.11738e+01 -8.94792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41585e+04 -1.50051e+04 -1.23469e+05 3.05271e+04 -9.29415e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 -4.24029e+01 1.90541e-04 DD step 173534999 load imb.: force 21.9% Step Time Lambda 173535000 3470700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11889e+03 1.18118e+04 1.60063e+01 6.22079e+01 -8.93023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37114e+04 -1.50825e+04 -1.23087e+05 3.01621e+04 -9.29252e+04 Temperature Pressure (bar) Constr. rmsd 2.95411e+02 -2.56850e+01 2.00266e-04 DD step 173539999 load imb.: force 24.0% Step Time Lambda 173540000 3470800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95305e+03 1.18124e+04 1.92961e+01 5.79393e+01 -8.94042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37720e+04 -1.50793e+04 -1.23413e+05 3.04620e+04 -9.29508e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 5.60288e+00 1.97361e-04 DD step 173544999 load imb.: force 24.1% Step Time Lambda 173545000 3470900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91239e+03 1.18874e+04 2.11795e+01 4.87213e+01 -8.93512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38360e+04 -1.50206e+04 -1.23338e+05 3.05726e+04 -9.27655e+04 Temperature Pressure (bar) Constr. rmsd 2.99432e+02 -6.13575e+01 2.03958e-04 DD step 173549999 load imb.: force 22.0% Step Time Lambda 173550000 3471000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01117e+03 1.18124e+04 1.13300e+01 6.15505e+01 -8.91229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44209e+04 -1.50692e+04 -1.23717e+05 3.03127e+04 -9.34038e+04 Temperature Pressure (bar) Constr. rmsd 2.96886e+02 -6.59168e+01 1.90994e-04 DD step 173554999 load imb.: force 21.8% Step Time Lambda 173555000 3471100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00086e+03 1.19127e+04 8.14276e+00 4.24119e+01 -8.93597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40306e+04 -1.49569e+04 -1.23383e+05 3.10484e+04 -9.23347e+04 Temperature Pressure (bar) Constr. rmsd 3.04091e+02 -5.07995e+01 2.00603e-04 DD step 173559999 load imb.: force 20.7% Step Time Lambda 173560000 3471200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02547e+03 1.19851e+04 1.59985e+01 5.58357e+01 -8.90024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37144e+04 -1.50872e+04 -1.22722e+05 3.05774e+04 -9.21442e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 4.49445e+01 1.83990e-04 DD step 173564999 load imb.: force 21.6% Step Time Lambda 173565000 3471300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06558e+03 1.19035e+04 3.93769e+01 6.41772e+01 -8.95226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36982e+04 -1.50612e+04 -1.23209e+05 3.07259e+04 -9.24835e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 -5.00959e+01 2.04204e-04 DD step 173569999 load imb.: force 24.6% Step Time Lambda 173570000 3471400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96198e+03 1.21432e+04 1.59529e+01 4.74419e+01 -8.95956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42906e+04 -1.51438e+04 -1.23861e+05 3.06529e+04 -9.32085e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 -6.56993e+01 1.94490e-04 DD step 173574999 load imb.: force 23.5% Step Time Lambda 173575000 3471500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18679e+03 1.17722e+04 1.27767e+01 7.98040e+01 -8.94266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41186e+04 -1.50087e+04 -1.23502e+05 3.05054e+04 -9.29968e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 -5.08294e+01 1.81242e-04 DD step 173579999 load imb.: force 22.5% Step Time Lambda 173580000 3471600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21876e+03 1.18684e+04 1.93911e+01 6.43194e+01 -8.94055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40444e+04 -1.50828e+04 -1.23362e+05 3.03882e+04 -9.29736e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 7.27023e+01 1.95313e-04 DD step 173584999 load imb.: force 23.7% Step Time Lambda 173585000 3471700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13185e+03 1.18537e+04 2.48558e+01 7.63677e+01 -8.92305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39228e+04 -1.50517e+04 -1.23118e+05 3.08792e+04 -9.22390e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 4.70087e+01 1.93875e-04 DD step 173589999 load imb.: force 21.9% Step Time Lambda 173590000 3471800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22713e+03 1.18995e+04 2.35777e+01 6.52251e+01 -8.91273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45551e+04 -1.51689e+04 -1.23636e+05 3.08725e+04 -9.27634e+04 Temperature Pressure (bar) Constr. rmsd 3.02368e+02 1.81424e+02 2.02875e-04 DD step 173594999 load imb.: force 19.9% Step Time Lambda 173595000 3471900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14569e+03 1.20609e+04 1.72873e+01 6.65715e+01 -8.90620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42126e+04 -1.52794e+04 -1.23264e+05 3.08219e+04 -9.24417e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 -2.20768e+00 2.06841e-04 DD step 173599999 load imb.: force 23.5% Step Time Lambda 173600000 3472000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13250e+03 1.18745e+04 2.89341e+01 5.19571e+01 -8.91892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32009e+04 -1.50607e+04 -1.22363e+05 3.01660e+04 -9.21969e+04 Temperature Pressure (bar) Constr. rmsd 2.95449e+02 -3.80539e+01 1.78273e-04 DD step 173604999 load imb.: force 23.5% Step Time Lambda 173605000 3472100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04158e+03 1.19279e+04 2.26680e+01 5.27871e+01 -8.91701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42291e+04 -1.50915e+04 -1.23446e+05 3.06296e+04 -9.28161e+04 Temperature Pressure (bar) Constr. rmsd 2.99990e+02 7.31122e+01 1.97050e-04 DD step 173609999 load imb.: force 22.8% Step Time Lambda 173610000 3472200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19875e+03 1.20589e+04 1.52657e+01 5.38831e+01 -8.91586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42429e+04 -1.52548e+04 -1.23329e+05 3.07302e+04 -9.25993e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 3.44523e+01 2.12785e-04 DD step 173614999 load imb.: force 22.7% Step Time Lambda 173615000 3472300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03817e+03 1.18932e+04 1.13728e+01 4.24347e+01 -8.91036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38708e+04 -1.50462e+04 -1.23035e+05 3.05483e+04 -9.24872e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 3.68354e+01 1.94757e-04 DD step 173619999 load imb.: force 23.1% Step Time Lambda 173620000 3472400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88196e+03 1.21120e+04 2.04546e+01 5.70542e+01 -8.92071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49009e+04 -1.51539e+04 -1.24191e+05 3.07864e+04 -9.34042e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 -2.17593e+01 2.03982e-04 DD step 173624999 load imb.: force 21.0% Step Time Lambda 173625000 3472500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15848e+03 1.19285e+04 2.97301e+01 5.49110e+01 -8.93252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42152e+04 -1.50810e+04 -1.23450e+05 3.09687e+04 -9.24811e+04 Temperature Pressure (bar) Constr. rmsd 3.03311e+02 7.79539e+01 2.05802e-04 DD step 173629999 load imb.: force 21.0% Step Time Lambda 173630000 3472600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08970e+03 1.16812e+04 1.44904e+01 4.05519e+01 -8.94988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37318e+04 -1.50254e+04 -1.23430e+05 3.02143e+04 -9.32157e+04 Temperature Pressure (bar) Constr. rmsd 2.95923e+02 8.08145e+01 1.91766e-04 DD step 173634999 load imb.: force 20.0% Step Time Lambda 173635000 3472700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88008e+03 1.17854e+04 2.59735e+01 7.58402e+01 -8.98126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33961e+04 -1.48851e+04 -1.23326e+05 3.05802e+04 -9.27463e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 5.49600e+00 1.92534e-04 DD step 173639999 load imb.: force 21.3% Step Time Lambda 173640000 3472800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10096e+03 1.19468e+04 1.66726e+01 5.01965e+01 -8.89332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42222e+04 -1.50442e+04 -1.23085e+05 3.09459e+04 -9.21392e+04 Temperature Pressure (bar) Constr. rmsd 3.03087e+02 3.47085e+01 1.99663e-04 DD step 173644999 load imb.: force 22.6% Step Time Lambda 173645000 3472900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11914e+03 1.18080e+04 2.58442e+01 7.09920e+01 -8.92012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38149e+04 -1.50856e+04 -1.23078e+05 3.03412e+04 -9.27365e+04 Temperature Pressure (bar) Constr. rmsd 2.97165e+02 4.82697e-01 2.03444e-04 DD step 173649999 load imb.: force 23.5% Step Time Lambda 173650000 3473000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05613e+03 1.20475e+04 2.01270e+01 7.53137e+01 -8.93638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42648e+04 -1.51199e+04 -1.23550e+05 3.01971e+04 -9.33524e+04 Temperature Pressure (bar) Constr. rmsd 2.95754e+02 1.19640e+01 1.91595e-04 DD step 173654999 load imb.: force 21.8% Step Time Lambda 173655000 3473100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01750e+03 1.21359e+04 1.86859e+01 4.71174e+01 -8.91449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52025e+04 -1.51309e+04 -1.24259e+05 3.10099e+04 -9.32492e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 -1.66085e+01 2.02225e-04 DD step 173659999 load imb.: force 24.0% Step Time Lambda 173660000 3473200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96527e+03 1.19449e+04 1.96062e+01 6.72864e+01 -8.93020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45483e+04 -1.50878e+04 -1.23941e+05 3.06069e+04 -9.33342e+04 Temperature Pressure (bar) Constr. rmsd 2.99767e+02 -2.02931e+01 1.84954e-04 DD step 173664999 load imb.: force 21.6% Step Time Lambda 173665000 3473300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18621e+03 1.19398e+04 1.37675e+01 5.65615e+01 -8.93440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40885e+04 -1.51398e+04 -1.23376e+05 3.14297e+04 -9.19462e+04 Temperature Pressure (bar) Constr. rmsd 3.07826e+02 4.12791e+01 2.06566e-04 DD step 173669999 load imb.: force 21.1% Step Time Lambda 173670000 3473400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96647e+03 1.20071e+04 2.29432e+01 8.15209e+01 -8.92703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41894e+04 -1.50831e+04 -1.23465e+05 3.04907e+04 -9.29741e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 2.11756e+01 1.96272e-04 DD step 173674999 load imb.: force 20.6% Step Time Lambda 173675000 3473500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98666e+03 1.19383e+04 3.12911e+01 5.46288e+01 -8.89461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41543e+04 -1.51058e+04 -1.23195e+05 3.03587e+04 -9.28366e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 -9.88015e+00 1.91938e-04 DD step 173679999 load imb.: force 20.3% Step Time Lambda 173680000 3473600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05946e+03 1.20308e+04 2.26379e+01 5.28321e+01 -8.92584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39133e+04 -1.50850e+04 -1.23091e+05 3.07060e+04 -9.23850e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 3.15615e+01 1.96570e-04 DD step 173684999 load imb.: force 22.8% Step Time Lambda 173685000 3473700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33106e+03 1.19927e+04 1.93541e+01 4.26652e+01 -8.96876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43852e+04 -1.51154e+04 -1.23802e+05 3.08126e+04 -9.29898e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 -2.40259e+01 2.08498e-04 DD step 173689999 load imb.: force 20.9% Step Time Lambda 173690000 3473800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11757e+03 1.19522e+04 2.27054e+01 4.85346e+01 -8.90475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36634e+04 -1.50362e+04 -1.22606e+05 3.08099e+04 -9.17961e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 4.24123e+00 2.11029e-04 DD step 173694999 load imb.: force 19.7% Step Time Lambda 173695000 3473900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05026e+03 1.18639e+04 1.12318e+01 4.98478e+01 -8.92843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46379e+04 -1.49512e+04 -1.23898e+05 3.08812e+04 -9.30169e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 -5.90622e+01 2.03599e-04 DD step 173699999 load imb.: force 23.6% Step Time Lambda 173700000 3474000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82400e+03 1.19723e+04 1.91847e+01 5.73310e+01 -8.86597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44108e+04 -1.49621e+04 -1.23160e+05 3.09402e+04 -9.22197e+04 Temperature Pressure (bar) Constr. rmsd 3.03031e+02 9.55935e-01 2.04079e-04 DD step 173704999 load imb.: force 19.2% Step Time Lambda 173705000 3474100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11852e+03 1.17663e+04 1.55855e+01 8.12654e+01 -8.97178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35891e+04 -1.50004e+04 -1.23326e+05 3.07840e+04 -9.25416e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 -3.33248e+01 1.97802e-04 DD step 173709999 load imb.: force 23.3% Step Time Lambda 173710000 3474200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02448e+03 1.19367e+04 1.42518e+01 6.20238e+01 -8.90215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42012e+04 -1.50224e+04 -1.23208e+05 3.07912e+04 -9.24165e+04 Temperature Pressure (bar) Constr. rmsd 3.01572e+02 4.94096e+00 1.90324e-04 DD step 173714999 load imb.: force 20.7% Step Time Lambda 173715000 3474300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94456e+03 1.18841e+04 6.94345e+00 6.23571e+01 -8.93455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40291e+04 -1.49807e+04 -1.23457e+05 3.03068e+04 -9.31505e+04 Temperature Pressure (bar) Constr. rmsd 2.96828e+02 3.31712e+01 1.90187e-04 DD step 173719999 load imb.: force 19.4% Step Time Lambda 173720000 3474400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01679e+03 1.20375e+04 1.41653e+01 6.48272e+01 -8.90427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44138e+04 -1.51520e+04 -1.23475e+05 3.07512e+04 -9.27240e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 5.29036e+01 1.94121e-04 DD step 173724999 load imb.: force 19.2% Step Time Lambda 173725000 3474500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08260e+03 1.20624e+04 1.04175e+01 4.19224e+01 -8.89680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43211e+04 -1.51578e+04 -1.23250e+05 3.07513e+04 -9.24982e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 -5.03953e+01 1.93041e-04 DD step 173729999 load imb.: force 22.4% Step Time Lambda 173730000 3474600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99380e+03 1.21147e+04 1.31479e+01 6.21704e+01 -8.89411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42428e+04 -1.51138e+04 -1.23114e+05 3.06718e+04 -9.24421e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 -1.28977e+02 2.05106e-04 DD step 173734999 load imb.: force 19.3% Step Time Lambda 173735000 3474700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12204e+03 1.18438e+04 1.76402e+01 5.98729e+01 -8.93980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42238e+04 -1.50147e+04 -1.23593e+05 3.07646e+04 -9.28285e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 1.10992e+02 1.98277e-04 DD step 173739999 load imb.: force 23.4% Step Time Lambda 173740000 3474800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06844e+03 1.16484e+04 1.81060e+01 7.50282e+01 -8.93308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44386e+04 -1.50410e+04 -1.24000e+05 3.06634e+04 -9.33371e+04 Temperature Pressure (bar) Constr. rmsd 3.00321e+02 -7.54640e-01 1.80238e-04 DD step 173744999 load imb.: force 22.1% Step Time Lambda 173745000 3474900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80402e+03 1.18529e+04 2.26485e+01 4.64791e+01 -8.95227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42020e+04 -1.50306e+04 -1.24029e+05 3.12869e+04 -9.27424e+04 Temperature Pressure (bar) Constr. rmsd 3.06428e+02 4.20202e+01 2.13495e-04 DD step 173749999 load imb.: force 22.4% Step Time Lambda 173750000 3475000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19861e+03 1.18556e+04 1.10934e+01 4.88512e+01 -8.88413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39867e+04 -1.49977e+04 -1.22712e+05 3.06974e+04 -9.20143e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 2.12731e+01 2.08660e-04 DD step 173754999 load imb.: force 22.0% Step Time Lambda 173755000 3475100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04829e+03 1.18537e+04 7.42712e+00 6.20168e+01 -8.87036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39379e+04 -1.50766e+04 -1.22747e+05 3.14339e+04 -9.13127e+04 Temperature Pressure (bar) Constr. rmsd 3.07867e+02 1.08752e+01 2.00141e-04 DD step 173759999 load imb.: force 19.8% Step Time Lambda 173760000 3475200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92069e+03 1.19824e+04 1.55815e+01 5.71716e+01 -8.90226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37470e+04 -1.48575e+04 -1.22651e+05 3.05064e+04 -9.21449e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -1.01915e+02 1.94403e-04 Writing checkpoint, step 173764145 at Tue Apr 7 17:07:38 2015 DD step 173764999 load imb.: force 25.1% Step Time Lambda 173765000 3475300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95623e+03 1.18352e+04 2.22299e+01 7.96055e+01 -8.95023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38941e+04 -1.49652e+04 -1.23468e+05 3.06841e+04 -9.27842e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 -7.46105e+01 2.03671e-04 DD step 173769999 load imb.: force 18.6% Step Time Lambda 173770000 3475400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91768e+03 1.19697e+04 1.02508e+01 7.03211e+01 -8.96876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41892e+04 -1.50078e+04 -1.23917e+05 3.09306e+04 -9.29860e+04 Temperature Pressure (bar) Constr. rmsd 3.02938e+02 5.76762e+01 1.89176e-04 DD step 173774999 load imb.: force 22.0% Step Time Lambda 173775000 3475500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11209e+03 1.17746e+04 2.42631e+01 6.74907e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36584e+04 -1.49997e+04 -1.22984e+05 3.11564e+04 -9.18274e+04 Temperature Pressure (bar) Constr. rmsd 3.05149e+02 8.76403e+00 2.05143e-04 DD step 173779999 load imb.: force 24.0% Step Time Lambda 173780000 3475600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88206e+03 1.19819e+04 2.17407e+01 6.10506e+01 -8.89462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40971e+04 -1.50263e+04 -1.23123e+05 3.03557e+04 -9.27672e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 3.29433e+01 2.04021e-04 DD step 173784999 load imb.: force 19.7% Step Time Lambda 173785000 3475700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99695e+03 1.17800e+04 2.49392e+01 6.72839e+01 -8.92480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37440e+04 -1.48602e+04 -1.22983e+05 3.05971e+04 -9.23859e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 2.64491e+01 2.02372e-04 DD step 173789999 load imb.: force 21.0% Step Time Lambda 173790000 3475800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18327e+03 1.18767e+04 2.17715e+01 7.35283e+01 -8.96460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.49190e+04 -1.23163e+05 3.05404e+04 -9.26228e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 1.80005e+01 2.06808e-04 DD step 173794999 load imb.: force 21.4% Step Time Lambda 173795000 3475900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02204e+03 1.21118e+04 9.87901e+00 4.99065e+01 -8.92443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40834e+04 -1.51057e+04 -1.23240e+05 3.08253e+04 -9.24144e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 6.40931e+01 1.95529e-04 DD step 173799999 load imb.: force 22.3% Step Time Lambda 173800000 3476000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20244e+03 1.18285e+04 1.85994e+01 6.65304e+01 -8.94082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33941e+04 -1.49387e+04 -1.22625e+05 3.02692e+04 -9.23558e+04 Temperature Pressure (bar) Constr. rmsd 2.96460e+02 -1.75655e+01 1.94845e-04 DD step 173804999 load imb.: force 20.6% Step Time Lambda 173805000 3476100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06530e+03 1.20249e+04 1.58170e+01 5.81545e+01 -8.95864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41395e+04 -1.51131e+04 -1.23675e+05 3.11731e+04 -9.25017e+04 Temperature Pressure (bar) Constr. rmsd 3.05313e+02 -4.77139e+01 2.03077e-04 DD step 173809999 load imb.: force 21.6% Step Time Lambda 173810000 3476200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00494e+03 1.19271e+04 7.23858e+00 4.40108e+01 -8.94498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43484e+04 -1.50256e+04 -1.23840e+05 3.04665e+04 -9.33740e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 7.92957e+01 1.95955e-04 DD step 173814999 load imb.: force 25.3% Step Time Lambda 173815000 3476300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09032e+03 1.19331e+04 1.80826e+01 5.03753e+01 -8.88993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42229e+04 -1.50105e+04 -1.23041e+05 3.11966e+04 -9.18443e+04 Temperature Pressure (bar) Constr. rmsd 3.05543e+02 7.29000e+01 1.97715e-04 DD step 173819999 load imb.: force 23.2% Step Time Lambda 173820000 3476400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01861e+03 1.17852e+04 1.69041e+01 4.40000e+01 -8.93356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33521e+04 -1.48111e+04 -1.22634e+05 3.03288e+04 -9.23052e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 -5.23738e+01 1.89707e-04 DD step 173824999 load imb.: force 21.4% Step Time Lambda 173825000 3476500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92751e+03 1.18058e+04 1.35303e+01 5.35342e+01 -8.99242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39135e+04 -1.49541e+04 -1.23991e+05 3.08554e+04 -9.31360e+04 Temperature Pressure (bar) Constr. rmsd 3.02201e+02 6.25626e+01 1.94703e-04 DD step 173829999 load imb.: force 21.0% Step Time Lambda 173830000 3476600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80665e+03 1.18758e+04 1.87816e+01 6.51319e+01 -8.95591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32158e+04 -1.49030e+04 -1.22912e+05 3.04110e+04 -9.25006e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 -1.15097e+01 1.90217e-04 DD step 173834999 load imb.: force 19.3% Step Time Lambda 173835000 3476700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00519e+03 1.18891e+04 1.58819e+01 6.49067e+01 -8.94857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40593e+04 -1.50816e+04 -1.23652e+05 3.04045e+04 -9.32471e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 -4.14358e+01 1.86071e-04 DD step 173839999 load imb.: force 22.7% Step Time Lambda 173840000 3476800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05649e+03 1.18552e+04 1.40373e+01 7.73434e+01 -8.96711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39928e+04 -1.50632e+04 -1.23724e+05 3.04033e+04 -9.33206e+04 Temperature Pressure (bar) Constr. rmsd 2.97774e+02 3.65767e+00 1.97076e-04 DD step 173844999 load imb.: force 21.4% Step Time Lambda 173845000 3476900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77209e+03 1.17133e+04 2.13088e+01 6.68135e+01 -8.89773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42393e+04 -1.50242e+04 -1.23667e+05 3.03521e+04 -9.33150e+04 Temperature Pressure (bar) Constr. rmsd 2.97272e+02 2.76043e+01 2.00918e-04 DD step 173849999 load imb.: force 22.4% Step Time Lambda 173850000 3477000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13043e+03 1.19003e+04 1.39000e+01 6.29326e+01 -8.93345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44562e+04 -1.51249e+04 -1.23808e+05 3.05016e+04 -9.33064e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 -1.29096e+01 1.89260e-04 DD step 173854999 load imb.: force 22.3% Step Time Lambda 173855000 3477100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98789e+03 1.21089e+04 1.50825e+01 6.14620e+01 -8.93125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41390e+04 -1.51376e+04 -1.23416e+05 3.02159e+04 -9.31999e+04 Temperature Pressure (bar) Constr. rmsd 2.95938e+02 -1.99870e+01 1.97692e-04 DD step 173859999 load imb.: force 19.6% Step Time Lambda 173860000 3477200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01801e+03 1.20712e+04 1.44228e+01 4.69077e+01 -8.98302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45845e+04 -1.50949e+04 -1.24359e+05 3.02912e+04 -9.40679e+04 Temperature Pressure (bar) Constr. rmsd 2.96675e+02 4.88783e+01 1.88998e-04 DD step 173864999 load imb.: force 21.4% Step Time Lambda 173865000 3477300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01861e+03 1.19371e+04 8.36180e+00 6.76414e+01 -8.99918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42812e+04 -1.50664e+04 -1.24308e+05 3.07473e+04 -9.35605e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 -3.28740e+00 2.01966e-04 DD step 173869999 load imb.: force 20.4% Step Time Lambda 173870000 3477400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87645e+03 1.16651e+04 1.67072e+01 7.25730e+01 -8.95977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28452e+04 -1.47948e+04 -1.22607e+05 3.05604e+04 -9.20465e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 -5.39915e+00 1.94036e-04 DD step 173874999 load imb.: force 24.2% Step Time Lambda 173875000 3477500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04346e+03 1.21151e+04 1.38933e+01 5.98700e+01 -8.92545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.51424e+04 -1.24017e+05 3.07317e+04 -9.32857e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 9.79245e+00 2.11023e-04 DD step 173879999 load imb.: force 23.3% Step Time Lambda 173880000 3477600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90718e+03 1.17324e+04 1.41468e+01 4.32882e+01 -8.98843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32706e+04 -1.49514e+04 -1.23409e+05 3.07412e+04 -9.26680e+04 Temperature Pressure (bar) Constr. rmsd 3.01083e+02 -2.08685e+00 1.92468e-04 DD step 173884999 load imb.: force 20.5% Step Time Lambda 173885000 3477700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93699e+03 1.18791e+04 1.15154e+01 5.56787e+01 -8.94274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36112e+04 -1.51196e+04 -1.23275e+05 3.05765e+04 -9.26983e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 1.55747e+01 1.90847e-04 DD step 173889999 load imb.: force 21.3% Step Time Lambda 173890000 3477800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01220e+03 1.17017e+04 2.37376e+01 7.35779e+01 -8.94282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39191e+04 -1.49562e+04 -1.23492e+05 3.07466e+04 -9.27457e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 -5.40410e+01 1.86850e-04 DD step 173894999 load imb.: force 21.1% Step Time Lambda 173895000 3477900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85742e+03 1.19735e+04 3.17184e+01 5.52448e+01 -8.91255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43158e+04 -1.50710e+04 -1.23594e+05 3.09954e+04 -9.25989e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 2.42123e+01 1.95279e-04 DD step 173899999 load imb.: force 22.1% Step Time Lambda 173900000 3478000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98049e+03 1.19380e+04 1.61132e+01 5.46467e+01 -8.87556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46619e+04 -1.51436e+04 -1.23572e+05 3.05602e+04 -9.30118e+04 Temperature Pressure (bar) Constr. rmsd 2.99310e+02 8.83488e+01 1.96060e-04 DD step 173904999 load imb.: force 20.3% Step Time Lambda 173905000 3478100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94583e+03 1.18393e+04 1.75971e+01 4.28266e+01 -8.93339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42267e+04 -1.49404e+04 -1.23655e+05 3.07426e+04 -9.29128e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 1.62803e+01 1.96397e-04 DD step 173909999 load imb.: force 20.7% Step Time Lambda 173910000 3478200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98668e+03 1.19178e+04 1.20125e+01 4.88032e+01 -8.96786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35979e+04 -1.49383e+04 -1.23250e+05 3.05768e+04 -9.26728e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 -3.97756e+01 1.93193e-04 DD step 173914999 load imb.: force 21.8% Step Time Lambda 173915000 3478300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12472e+03 1.18373e+04 1.49851e+01 6.29110e+01 -8.89811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40144e+04 -1.50067e+04 -1.22962e+05 3.06305e+04 -9.23318e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 8.15578e+01 1.91754e-04 DD step 173919999 load imb.: force 23.0% Step Time Lambda 173920000 3478400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04654e+03 1.18951e+04 1.34986e+01 6.45027e+01 -8.90335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37043e+04 -1.48939e+04 -1.22612e+05 3.09863e+04 -9.16258e+04 Temperature Pressure (bar) Constr. rmsd 3.03483e+02 -4.45523e+01 1.94949e-04 DD step 173924999 load imb.: force 22.7% Step Time Lambda 173925000 3478500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87424e+03 1.20144e+04 1.63262e+01 7.69047e+01 -8.90799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41375e+04 -1.48871e+04 -1.23123e+05 3.04602e+04 -9.26623e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 -6.34417e+00 1.86032e-04 DD step 173929999 load imb.: force 22.2% Step Time Lambda 173930000 3478600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03672e+03 1.17449e+04 1.16182e+01 5.06594e+01 -8.88811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38097e+04 -1.49611e+04 -1.22808e+05 3.06022e+04 -9.22059e+04 Temperature Pressure (bar) Constr. rmsd 2.99721e+02 2.55737e+01 2.04928e-04 DD step 173934999 load imb.: force 22.2% Step Time Lambda 173935000 3478700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95825e+03 1.21209e+04 1.16475e+01 5.27971e+01 -8.91617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45774e+04 -1.52032e+04 -1.23799e+05 3.03432e+04 -9.34556e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 -5.04953e+00 1.88797e-04 DD step 173939999 load imb.: force 21.5% Step Time Lambda 173940000 3478800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00011e+03 1.18277e+04 2.36559e+01 7.70291e+01 -8.90272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42745e+04 -1.51077e+04 -1.23481e+05 3.07100e+04 -9.27708e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -1.18735e+01 1.97028e-04 DD step 173944999 load imb.: force 19.8% Step Time Lambda 173945000 3478900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08268e+03 1.19385e+04 9.16051e+00 9.24227e+01 -8.88978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44198e+04 -1.50264e+04 -1.23221e+05 3.07219e+04 -9.24993e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 -1.23302e+00 1.97846e-04 DD step 173949999 load imb.: force 23.6% Step Time Lambda 173950000 3479000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95518e+03 1.17231e+04 1.01990e+01 6.28538e+01 -8.93241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34811e+04 -1.49683e+04 -1.23022e+05 3.03838e+04 -9.26383e+04 Temperature Pressure (bar) Constr. rmsd 2.97582e+02 -1.07299e+01 1.99628e-04 DD step 173954999 load imb.: force 21.9% Step Time Lambda 173955000 3479100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98055e+03 1.16902e+04 2.36219e+01 7.37969e+01 -8.95259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42214e+04 -1.49111e+04 -1.23890e+05 3.05526e+04 -9.33376e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 2.19644e+01 1.90886e-04 DD step 173959999 load imb.: force 22.1% Step Time Lambda 173960000 3479200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07932e+03 1.17537e+04 1.97538e+01 6.50509e+01 -8.96662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43845e+04 -1.49578e+04 -1.24091e+05 3.08689e+04 -9.32217e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 1.60310e+01 1.98544e-04 DD step 173964999 load imb.: force 21.1% Step Time Lambda 173965000 3479300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07789e+03 1.17018e+04 2.66149e+01 6.45026e+01 -8.96897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39714e+04 -1.49803e+04 -1.23771e+05 3.10933e+04 -9.26773e+04 Temperature Pressure (bar) Constr. rmsd 3.04531e+02 5.10332e+01 1.95811e-04 DD step 173969999 load imb.: force 20.8% Step Time Lambda 173970000 3479400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10621e+03 1.17699e+04 1.85470e+01 6.89332e+01 -8.95109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39229e+04 -1.51122e+04 -1.23582e+05 3.09914e+04 -9.25909e+04 Temperature Pressure (bar) Constr. rmsd 3.03534e+02 4.63179e+01 1.97473e-04 DD step 173974999 load imb.: force 23.8% Step Time Lambda 173975000 3479500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12753e+03 1.19636e+04 1.09541e+01 6.02708e+01 -8.94981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41450e+04 -1.51522e+04 -1.23633e+05 3.08719e+04 -9.27612e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -1.33098e+01 2.12018e-04 DD step 173979999 load imb.: force 21.0% Step Time Lambda 173980000 3479600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06274e+03 1.19270e+04 2.41040e+01 6.39962e+01 -8.92385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39502e+04 -1.50577e+04 -1.23169e+05 3.11638e+04 -9.20048e+04 Temperature Pressure (bar) Constr. rmsd 3.05222e+02 -2.45545e+01 2.09482e-04 DD step 173984999 load imb.: force 21.6% Step Time Lambda 173985000 3479700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18730e+03 1.19523e+04 1.60529e+01 6.51329e+01 -8.97302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36448e+04 -1.51454e+04 -1.23300e+05 3.10919e+04 -9.22078e+04 Temperature Pressure (bar) Constr. rmsd 3.04517e+02 4.95097e+00 2.06113e-04 DD step 173989999 load imb.: force 20.7% Step Time Lambda 173990000 3479800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35951e+03 1.20984e+04 1.06423e+01 3.42434e+01 -8.98364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41713e+04 -1.51751e+04 -1.23680e+05 3.11035e+04 -9.25764e+04 Temperature Pressure (bar) Constr. rmsd 3.04631e+02 2.29583e+01 2.03587e-04 DD step 173994999 load imb.: force 22.6% Step Time Lambda 173995000 3479900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99496e+03 1.19015e+04 2.17319e+01 4.93555e+01 -8.94617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34937e+04 -1.48827e+04 -1.22870e+05 3.08189e+04 -9.20516e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 4.04756e+01 1.94641e-04 DD step 173999999 load imb.: force 23.7% Step Time Lambda 174000000 3480000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18470e+03 1.19252e+04 1.65225e+01 5.69612e+01 -8.94115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40962e+04 -1.51823e+04 -1.23507e+05 3.06383e+04 -9.28682e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 -8.20216e+01 1.97618e-04 DD step 174004999 load imb.: force 20.2% Step Time Lambda 174005000 3480100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22550e+03 1.21234e+04 1.48109e+01 4.85492e+01 -8.89998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45814e+04 -1.52363e+04 -1.23405e+05 3.08420e+04 -9.25632e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 7.68345e+01 1.94980e-04 DD step 174009999 load imb.: force 25.1% Step Time Lambda 174010000 3480200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08922e+03 1.20259e+04 1.32158e+01 6.84426e+01 -8.90642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40955e+04 -1.50182e+04 -1.22981e+05 3.08499e+04 -9.21311e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 -5.03233e+01 2.03467e-04 DD step 174014999 load imb.: force 23.3% Step Time Lambda 174015000 3480300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06673e+03 1.21281e+04 6.70475e+00 5.59225e+01 -8.88335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45433e+04 -1.52479e+04 -1.23367e+05 3.07076e+04 -9.26596e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 -2.14565e+01 1.95811e-04 DD step 174019999 load imb.: force 21.2% Step Time Lambda 174020000 3480400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03474e+03 1.18910e+04 1.35105e+01 6.01102e+01 -8.90126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35830e+04 -1.50385e+04 -1.22635e+05 3.07873e+04 -9.18475e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 -9.61676e+00 2.09660e-04 DD step 174024999 load imb.: force 21.7% Step Time Lambda 174025000 3480500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27829e+03 1.18666e+04 4.88221e+00 6.11019e+01 -8.96237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38153e+04 -1.50778e+04 -1.23306e+05 3.13544e+04 -9.19515e+04 Temperature Pressure (bar) Constr. rmsd 3.07088e+02 -5.44203e+00 1.99064e-04 DD step 174029999 load imb.: force 20.6% Step Time Lambda 174030000 3480600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06799e+03 1.19555e+04 3.01147e+01 6.54349e+01 -8.91991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43477e+04 -1.49881e+04 -1.23416e+05 3.10548e+04 -9.23610e+04 Temperature Pressure (bar) Constr. rmsd 3.04154e+02 7.66499e+01 1.99343e-04 DD step 174034999 load imb.: force 22.1% Step Time Lambda 174035000 3480700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03162e+03 1.20232e+04 1.25709e+01 6.28232e+01 -8.89965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35151e+04 -1.50796e+04 -1.22461e+05 3.05940e+04 -9.18669e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 -2.15349e+01 1.89905e-04 DD step 174039999 load imb.: force 23.0% Step Time Lambda 174040000 3480800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11240e+03 1.20128e+04 2.06864e+01 6.04160e+01 -8.90010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.50330e+04 -1.23266e+05 3.04529e+04 -9.28131e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -6.03374e+01 1.98652e-04 DD step 174044999 load imb.: force 22.7% Step Time Lambda 174045000 3480900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94609e+03 1.20039e+04 2.83320e+01 7.70215e+01 -8.96097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38718e+04 -1.50055e+04 -1.23432e+05 3.09249e+04 -9.25069e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 7.53543e+01 2.03907e-04 DD step 174049999 load imb.: force 19.7% Step Time Lambda 174050000 3481000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01443e+03 1.18445e+04 2.52797e+01 7.06301e+01 -8.98637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35566e+04 -1.48759e+04 -1.23341e+05 3.02884e+04 -9.30530e+04 Temperature Pressure (bar) Constr. rmsd 2.96648e+02 4.52955e+01 1.86630e-04 DD step 174054999 load imb.: force 23.7% Step Time Lambda 174055000 3481100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15211e+03 1.19559e+04 1.56419e+01 5.21849e+01 -8.85662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34022e+04 -1.51099e+04 -1.21902e+05 3.08822e+04 -9.10203e+04 Temperature Pressure (bar) Constr. rmsd 3.02463e+02 -3.35726e+01 2.07063e-04 DD step 174059999 load imb.: force 23.1% Step Time Lambda 174060000 3481200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93598e+03 1.16380e+04 1.79165e+01 4.15158e+01 -8.93431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35264e+04 -1.48875e+04 -1.23124e+05 3.07359e+04 -9.23877e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 9.92235e+01 1.84087e-04 DD step 174064999 load imb.: force 21.3% Step Time Lambda 174065000 3481300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84515e+03 1.18649e+04 1.98579e+01 6.63880e+01 -8.93454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38167e+04 -1.49765e+04 -1.23342e+05 3.04890e+04 -9.28533e+04 Temperature Pressure (bar) Constr. rmsd 2.98613e+02 -1.20875e+01 1.97470e-04 DD step 174069999 load imb.: force 24.3% Step Time Lambda 174070000 3481400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13039e+03 1.19349e+04 2.74318e+01 6.17032e+01 -8.96075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41492e+04 -1.51178e+04 -1.23720e+05 3.06676e+04 -9.30525e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 5.10050e+00 1.92457e-04 DD step 174074999 load imb.: force 19.8% Step Time Lambda 174075000 3481500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97259e+03 1.18712e+04 1.47783e+01 5.30607e+01 -8.92533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38239e+04 -1.48576e+04 -1.23023e+05 3.07938e+04 -9.22293e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 6.41049e+01 1.93330e-04 DD step 174079999 load imb.: force 19.9% Step Time Lambda 174080000 3481600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.19044e+04 1.96133e+01 7.60367e+01 -8.95470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.50907e+04 -1.23468e+05 3.02506e+04 -9.32173e+04 Temperature Pressure (bar) Constr. rmsd 2.96278e+02 2.65433e+01 1.92505e-04 DD step 174084999 load imb.: force 20.9% Step Time Lambda 174085000 3481700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92983e+03 1.18441e+04 1.25084e+01 6.29210e+01 -8.94547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36146e+04 -1.49171e+04 -1.23137e+05 3.08442e+04 -9.22927e+04 Temperature Pressure (bar) Constr. rmsd 3.02092e+02 -3.87022e+01 1.96155e-04 DD step 174089999 load imb.: force 24.3% Step Time Lambda 174090000 3481800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94566e+03 1.19615e+04 2.44547e+01 4.52086e+01 -8.92357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36440e+04 -1.49517e+04 -1.22855e+05 3.02903e+04 -9.25643e+04 Temperature Pressure (bar) Constr. rmsd 2.96666e+02 -7.91414e+01 1.87991e-04 DD step 174094999 load imb.: force 25.7% Step Time Lambda 174095000 3481900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83965e+03 1.18925e+04 4.17549e+01 5.81249e+01 -8.91391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37078e+04 -1.50156e+04 -1.23031e+05 3.06392e+04 -9.23914e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 7.36253e+01 1.88522e-04 DD step 174099999 load imb.: force 22.9% Step Time Lambda 174100000 3482000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10102e+03 1.21904e+04 9.84226e+00 4.84481e+01 -8.93631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39295e+04 -1.50194e+04 -1.22962e+05 3.07019e+04 -9.22604e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 -5.50247e+01 2.06408e-04 DD step 174104999 load imb.: force 19.8% Step Time Lambda 174105000 3482100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21359e+03 1.19174e+04 3.07984e+01 5.41077e+01 -8.91773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38018e+04 -1.50185e+04 -1.22782e+05 3.01645e+04 -9.26171e+04 Temperature Pressure (bar) Constr. rmsd 2.95435e+02 3.81586e+01 1.92866e-04 DD step 174109999 load imb.: force 22.4% Step Time Lambda 174110000 3482200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85152e+03 1.17922e+04 2.35998e+01 5.00172e+01 -8.98118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36840e+04 -1.49198e+04 -1.23698e+05 3.04020e+04 -9.32962e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 -8.77045e+01 1.89901e-04 DD step 174114999 load imb.: force 20.7% Step Time Lambda 174115000 3482300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10035e+03 1.19209e+04 3.15136e+01 5.85042e+01 -8.89419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39602e+04 -1.49983e+04 -1.22789e+05 3.07699e+04 -9.20193e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 -1.25259e+01 2.10423e-04 DD step 174119999 load imb.: force 20.1% Step Time Lambda 174120000 3482400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20669e+03 1.22044e+04 1.18260e+01 4.50073e+01 -8.91305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.52188e+04 -1.23457e+05 3.08501e+04 -9.26070e+04 Temperature Pressure (bar) Constr. rmsd 3.02150e+02 4.07394e+01 1.94868e-04 DD step 174124999 load imb.: force 21.8% Step Time Lambda 174125000 3482500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10873e+03 1.17859e+04 2.17006e+01 7.65669e+01 -8.94916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43674e+04 -1.50065e+04 -1.23873e+05 3.08674e+04 -9.30052e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 -4.41992e+01 2.02485e-04 DD step 174129999 load imb.: force 21.1% Step Time Lambda 174130000 3482600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91285e+03 1.17216e+04 1.48221e+01 7.44143e+01 -8.92487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37164e+04 -1.48851e+04 -1.23127e+05 3.04778e+04 -9.26488e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 -5.12559e+01 2.02524e-04 DD step 174134999 load imb.: force 20.9% Step Time Lambda 174135000 3482700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17491e+03 1.18754e+04 1.62856e+01 6.37758e+01 -8.92943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37593e+04 -1.48291e+04 -1.22752e+05 3.03850e+04 -9.23672e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 1.60004e+02 2.04078e-04 DD step 174139999 load imb.: force 21.3% Step Time Lambda 174140000 3482800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22117e+03 1.18008e+04 2.33145e+01 4.97690e+01 -8.95441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34206e+04 -1.49693e+04 -1.22839e+05 3.07630e+04 -9.20758e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 9.17609e+00 1.92113e-04 DD step 174144999 load imb.: force 22.1% Step Time Lambda 174145000 3482900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04247e+03 1.18665e+04 1.21880e+01 6.37196e+01 -8.88324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39888e+04 -1.50033e+04 -1.22840e+05 3.03317e+04 -9.25080e+04 Temperature Pressure (bar) Constr. rmsd 2.97072e+02 -2.02059e+01 1.95509e-04 DD step 174149999 load imb.: force 21.7% Step Time Lambda 174150000 3483000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06271e+03 1.20646e+04 1.65813e+01 5.83350e+01 -8.87617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.51202e+04 -1.23234e+05 3.06575e+04 -9.25764e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 7.64201e+01 1.94960e-04 DD step 174154999 load imb.: force 21.8% Step Time Lambda 174155000 3483100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23738e+03 1.16903e+04 2.97065e+01 6.78888e+01 -8.89501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41233e+04 -1.50212e+04 -1.23069e+05 3.10746e+04 -9.19948e+04 Temperature Pressure (bar) Constr. rmsd 3.04348e+02 1.45149e+01 1.96964e-04 DD step 174159999 load imb.: force 23.5% Step Time Lambda 174160000 3483200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37209e+03 1.18968e+04 8.46751e+00 5.91039e+01 -8.97881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44771e+04 -1.51154e+04 -1.24044e+05 3.14222e+04 -9.26219e+04 Temperature Pressure (bar) Constr. rmsd 3.07752e+02 8.39855e+01 1.95429e-04 DD step 174164999 load imb.: force 23.2% Step Time Lambda 174165000 3483300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95380e+03 1.20118e+04 1.57035e+01 4.88998e+01 -8.92491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41591e+04 -1.50080e+04 -1.23386e+05 3.08797e+04 -9.25063e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 -1.87880e+01 1.95893e-04 DD step 174169999 load imb.: force 22.0% Step Time Lambda 174170000 3483400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17106e+03 1.16987e+04 2.82747e+01 6.72076e+01 -8.88285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39209e+04 -1.50082e+04 -1.22792e+05 3.02545e+04 -9.25379e+04 Temperature Pressure (bar) Constr. rmsd 2.96315e+02 6.08705e+01 1.87981e-04 DD step 174174999 load imb.: force 20.4% Step Time Lambda 174175000 3483500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96886e+03 1.17650e+04 8.92488e+00 6.25169e+01 -8.87169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37387e+04 -1.49371e+04 -1.22587e+05 3.08697e+04 -9.17177e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 -8.69288e+00 2.05927e-04 DD step 174179999 load imb.: force 20.4% Step Time Lambda 174180000 3483600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.20390e+04 1.23858e+01 5.32168e+01 -8.89763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47389e+04 -1.50987e+04 -1.23647e+05 3.08235e+04 -9.28231e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 -8.20733e+01 2.06713e-04 DD step 174184999 load imb.: force 23.8% Step Time Lambda 174185000 3483700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03079e+03 1.18353e+04 1.80771e+01 5.41973e+01 -8.93927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38279e+04 -1.51037e+04 -1.23386e+05 3.08797e+04 -9.25063e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 3.44876e+01 1.94208e-04 DD step 174189999 load imb.: force 24.0% Step Time Lambda 174190000 3483800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10567e+03 1.19704e+04 6.81602e+00 5.46038e+01 -8.98846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45288e+04 -1.50865e+04 -1.24362e+05 3.09586e+04 -9.34038e+04 Temperature Pressure (bar) Constr. rmsd 3.03212e+02 3.97804e+01 1.92099e-04 DD step 174194999 load imb.: force 24.5% Step Time Lambda 174195000 3483900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02821e+03 1.17551e+04 1.28152e+01 7.31577e+01 -8.95965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32684e+04 -1.48801e+04 -1.22876e+05 3.07168e+04 -9.21589e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 3.77197e+01 2.01296e-04 DD step 174199999 load imb.: force 20.8% Step Time Lambda 174200000 3484000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12356e+03 1.16875e+04 9.36311e+00 6.73510e+01 -8.96445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37013e+04 -1.50236e+04 -1.23482e+05 3.05322e+04 -9.29493e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 -3.54508e+01 1.95229e-04 DD step 174204999 load imb.: force 24.4% Step Time Lambda 174205000 3484100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01438e+03 1.21370e+04 1.29792e+01 4.83866e+01 -8.93080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41250e+04 -1.51342e+04 -1.23354e+05 3.06729e+04 -9.26816e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 -1.26736e+02 1.91545e-04 DD step 174209999 load imb.: force 21.9% Step Time Lambda 174210000 3484200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96174e+03 1.20441e+04 1.10763e+01 3.46911e+01 -8.88921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39565e+04 -1.49543e+04 -1.22751e+05 3.03607e+04 -9.23906e+04 Temperature Pressure (bar) Constr. rmsd 2.97356e+02 6.61270e+01 1.91603e-04 DD step 174214999 load imb.: force 23.2% Step Time Lambda 174215000 3484300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23440e+03 1.17489e+04 2.41098e+01 7.19691e+01 -8.97312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32985e+04 -1.48275e+04 -1.22778e+05 3.07560e+04 -9.20218e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 4.84248e+01 2.17246e-04 DD step 174219999 load imb.: force 19.5% Step Time Lambda 174220000 3484400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08882e+03 1.18430e+04 2.43132e+01 4.93750e+01 -8.94247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39130e+04 -1.50116e+04 -1.23344e+05 3.08873e+04 -9.24564e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 5.78377e+01 2.01904e-04 Writing checkpoint, step 174222540 at Tue Apr 7 17:22:38 2015 DD step 174224999 load imb.: force 22.8% Step Time Lambda 174225000 3484500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19776e+03 1.18278e+04 1.84443e+01 2.83520e+01 -8.91107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34085e+04 -1.50076e+04 -1.22454e+05 3.06430e+04 -9.18114e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 -2.73618e+01 2.10119e-04 DD step 174229999 load imb.: force 22.6% Step Time Lambda 174230000 3484600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77802e+03 1.21463e+04 1.57795e+01 5.13022e+01 -8.95108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46056e+04 -1.50119e+04 -1.24137e+05 3.03802e+04 -9.37567e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 -9.58641e+01 1.98984e-04 DD step 174234999 load imb.: force 21.0% Step Time Lambda 174235000 3484700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01650e+03 1.18760e+04 6.86348e+00 7.42258e+01 -8.93152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37311e+04 -1.50376e+04 -1.23110e+05 3.06426e+04 -9.24678e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 -2.64304e+01 2.12399e-04 DD step 174239999 load imb.: force 21.5% Step Time Lambda 174240000 3484800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08403e+03 1.19545e+04 2.04524e+01 6.23703e+01 -8.91166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45439e+04 -1.50651e+04 -1.23604e+05 3.03961e+04 -9.32081e+04 Temperature Pressure (bar) Constr. rmsd 2.97703e+02 -6.59422e+00 1.88378e-04 DD step 174244999 load imb.: force 21.9% Step Time Lambda 174245000 3484900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98392e+03 1.18417e+04 2.22076e+01 6.82156e+01 -8.96519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34945e+04 -1.49284e+04 -1.23159e+05 3.04223e+04 -9.27365e+04 Temperature Pressure (bar) Constr. rmsd 2.97959e+02 -5.00892e+00 1.90962e-04 DD step 174249999 load imb.: force 21.5% Step Time Lambda 174250000 3485000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14270e+03 1.21015e+04 1.75301e+01 6.56975e+01 -8.96960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42101e+04 -1.51333e+04 -1.23712e+05 3.04462e+04 -9.32657e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -9.02662e+01 1.90286e-04 DD step 174254999 load imb.: force 24.1% Step Time Lambda 174255000 3485100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95322e+03 1.18801e+04 1.67021e+01 5.52108e+01 -8.94574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38227e+04 -1.50648e+04 -1.23440e+05 3.05619e+04 -9.28779e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 1.25596e+02 1.92477e-04 DD step 174259999 load imb.: force 20.5% Step Time Lambda 174260000 3485200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11156e+03 1.17167e+04 2.28931e+01 5.05084e+01 -8.94792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38551e+04 -1.48069e+04 -1.23240e+05 3.06714e+04 -9.25682e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 1.02840e+01 2.00019e-04 DD step 174264999 load imb.: force 21.0% Step Time Lambda 174265000 3485300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99040e+03 1.18835e+04 2.07311e+01 6.56521e+01 -8.88979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40403e+04 -1.48576e+04 -1.22835e+05 3.08727e+04 -9.19628e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 4.94275e+01 1.96375e-04 DD step 174269999 load imb.: force 20.6% Step Time Lambda 174270000 3485400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08309e+03 1.17585e+04 1.55325e+01 5.61468e+01 -8.92589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40222e+04 -1.50145e+04 -1.23382e+05 3.10688e+04 -9.23135e+04 Temperature Pressure (bar) Constr. rmsd 3.04291e+02 1.20853e+01 2.04351e-04 DD step 174274999 load imb.: force 26.4% Step Time Lambda 174275000 3485500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20868e+03 1.19889e+04 1.87376e+01 5.33281e+01 -8.92065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39323e+04 -1.51173e+04 -1.22986e+05 3.03918e+04 -9.25946e+04 Temperature Pressure (bar) Constr. rmsd 2.97661e+02 5.52438e+01 1.90014e-04 DD step 174279999 load imb.: force 22.7% Step Time Lambda 174280000 3485600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11125e+03 1.18734e+04 2.00591e+01 5.44805e+01 -8.91496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43731e+04 -1.50723e+04 -1.23536e+05 3.04015e+04 -9.31342e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 7.15897e+01 1.91723e-04 DD step 174284999 load imb.: force 21.8% Step Time Lambda 174285000 3485700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90258e+03 1.20031e+04 7.35095e+00 4.88893e+01 -8.95751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40134e+04 -1.49254e+04 -1.23552e+05 3.01299e+04 -9.34221e+04 Temperature Pressure (bar) Constr. rmsd 2.95095e+02 8.17877e+00 2.08334e-04 DD step 174289999 load imb.: force 20.7% Step Time Lambda 174290000 3485800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02273e+03 1.17575e+04 1.83864e+01 7.78981e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38308e+04 -1.50321e+04 -1.23222e+05 3.07417e+04 -9.24804e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 -1.15871e+02 1.96049e-04 DD step 174294999 load imb.: force 23.5% Step Time Lambda 174295000 3485900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15919e+03 1.18049e+04 9.63173e+00 3.47606e+01 -8.95330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40897e+04 -1.49069e+04 -1.23521e+05 3.07957e+04 -9.27253e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 2.33155e+01 1.92989e-04 DD step 174299999 load imb.: force 22.2% Step Time Lambda 174300000 3486000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05768e+03 1.17359e+04 1.74727e+01 5.76154e+01 -8.90394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41037e+04 -1.49271e+04 -1.23201e+05 3.05739e+04 -9.26275e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 7.84846e+00 1.98197e-04 DD step 174304999 load imb.: force 19.4% Step Time Lambda 174305000 3486100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94761e+03 1.19312e+04 2.86042e+01 5.41652e+01 -8.96519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35530e+04 -1.50439e+04 -1.23287e+05 3.04582e+04 -9.28290e+04 Temperature Pressure (bar) Constr. rmsd 2.98311e+02 -2.83627e+01 1.77246e-04 DD step 174309999 load imb.: force 18.9% Step Time Lambda 174310000 3486200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12663e+03 1.17230e+04 9.68461e+00 5.57006e+01 -8.94508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40052e+04 -1.49143e+04 -1.23455e+05 3.09492e+04 -9.25061e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 -6.44626e+01 2.01111e-04 DD step 174314999 load imb.: force 23.2% Step Time Lambda 174315000 3486300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26369e+03 1.18663e+04 6.11163e+00 7.83630e+01 -8.98352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38620e+04 -1.50916e+04 -1.23574e+05 3.01629e+04 -9.34115e+04 Temperature Pressure (bar) Constr. rmsd 2.95418e+02 7.27479e+00 1.90753e-04 DD step 174319999 load imb.: force 20.5% Step Time Lambda 174320000 3486400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07162e+03 1.17466e+04 2.11117e+01 5.25770e+01 -8.92595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38156e+04 -1.48876e+04 -1.23071e+05 3.05912e+04 -9.24795e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 1.07796e+01 1.99734e-04 DD step 174324999 load imb.: force 22.7% Step Time Lambda 174325000 3486500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85197e+03 1.17440e+04 1.48437e+01 6.24630e+01 -8.87801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37234e+04 -1.48700e+04 -1.22700e+05 3.10107e+04 -9.16895e+04 Temperature Pressure (bar) Constr. rmsd 3.03722e+02 -5.11448e+01 2.00491e-04 DD step 174329999 load imb.: force 20.4% Step Time Lambda 174330000 3486600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05422e+03 1.20822e+04 2.99383e+01 4.01168e+01 -8.96274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41262e+04 -1.48354e+04 -1.23382e+05 3.05501e+04 -9.28323e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 3.72460e+01 2.03813e-04 DD step 174334999 load imb.: force 21.8% Step Time Lambda 174335000 3486700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12762e+03 1.17873e+04 1.12234e+01 5.32561e+01 -8.91368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34405e+04 -1.50040e+04 -1.22602e+05 3.06661e+04 -9.19359e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 8.43741e+01 2.03960e-04 DD step 174339999 load imb.: force 22.2% Step Time Lambda 174340000 3486800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95936e+03 1.19331e+04 1.25376e+01 5.25734e+01 -8.88551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46132e+04 -1.49828e+04 -1.23493e+05 3.02974e+04 -9.31961e+04 Temperature Pressure (bar) Constr. rmsd 2.96736e+02 2.02203e+00 1.89447e-04 DD step 174344999 load imb.: force 23.0% Step Time Lambda 174345000 3486900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97734e+03 1.18725e+04 1.27996e+01 6.52881e+01 -8.92180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35430e+04 -1.48816e+04 -1.22715e+05 3.05109e+04 -9.22038e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 4.75834e+01 2.02012e-04 DD step 174349999 load imb.: force 24.6% Step Time Lambda 174350000 3487000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13282e+03 1.18530e+04 1.80469e+01 5.77539e+01 -8.98545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40003e+04 -1.50039e+04 -1.23797e+05 3.05216e+04 -9.32755e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 5.22935e+01 1.99860e-04 DD step 174354999 load imb.: force 21.7% Step Time Lambda 174355000 3487100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90231e+03 1.19235e+04 2.82039e+01 6.70463e+01 -8.97391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38156e+04 -1.50701e+04 -1.23704e+05 3.03652e+04 -9.33385e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 2.07327e+01 2.07290e-04 DD step 174359999 load imb.: force 20.5% Step Time Lambda 174360000 3487200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00603e+03 1.19191e+04 1.07171e+01 7.15515e+01 -8.95896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38537e+04 -1.50552e+04 -1.23491e+05 3.05230e+04 -9.29682e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -1.15685e+02 2.05677e-04 DD step 174364999 load imb.: force 20.6% Step Time Lambda 174365000 3487300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91393e+03 1.20518e+04 2.82812e+01 4.70789e+01 -8.90142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42653e+04 -1.49441e+04 -1.23183e+05 3.04874e+04 -9.26951e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 -8.70985e+00 2.09910e-04 DD step 174369999 load imb.: force 20.2% Step Time Lambda 174370000 3487400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92604e+03 1.18330e+04 1.87406e+01 6.42446e+01 -8.93196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40158e+04 -1.48929e+04 -1.23386e+05 3.11814e+04 -9.22048e+04 Temperature Pressure (bar) Constr. rmsd 3.05394e+02 4.83692e+01 1.99520e-04 DD step 174374999 load imb.: force 20.4% Step Time Lambda 174375000 3487500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83755e+03 1.18570e+04 6.85268e+00 4.12143e+01 -8.86238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37431e+04 -1.49334e+04 -1.22558e+05 3.11715e+04 -9.13861e+04 Temperature Pressure (bar) Constr. rmsd 3.05297e+02 -8.44990e+01 2.05800e-04 DD step 174379999 load imb.: force 24.3% Step Time Lambda 174380000 3487600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99722e+03 1.18189e+04 1.87923e+01 5.10197e+01 -8.91290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37382e+04 -1.48627e+04 -1.22844e+05 3.08204e+04 -9.20237e+04 Temperature Pressure (bar) Constr. rmsd 3.01858e+02 -9.68926e+00 2.08355e-04 DD step 174384999 load imb.: force 23.5% Step Time Lambda 174385000 3487700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25137e+03 1.20547e+04 6.96283e+00 4.76782e+01 -8.96299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38998e+04 -1.50315e+04 -1.23200e+05 3.06799e+04 -9.25205e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 -4.41889e+01 1.94991e-04 DD step 174389999 load imb.: force 22.1% Step Time Lambda 174390000 3487800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99941e+03 1.19015e+04 1.67023e+01 4.99879e+01 -8.90220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38700e+04 -1.50694e+04 -1.22994e+05 3.06584e+04 -9.23353e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 -5.63538e+01 1.92916e-04 DD step 174394999 load imb.: force 20.9% Step Time Lambda 174395000 3487900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02132e+03 1.16911e+04 2.00633e+01 5.29554e+01 -8.94513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35047e+04 -1.49771e+04 -1.23148e+05 3.07913e+04 -9.23564e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 2.11268e+01 1.99383e-04 DD step 174399999 load imb.: force 23.0% Step Time Lambda 174400000 3488000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15597e+03 1.20720e+04 1.46288e+01 7.26625e+01 -8.90462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44588e+04 -1.52676e+04 -1.23457e+05 3.03961e+04 -9.30612e+04 Temperature Pressure (bar) Constr. rmsd 2.97703e+02 9.18902e+01 2.06870e-04 DD step 174404999 load imb.: force 21.3% Step Time Lambda 174405000 3488100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93169e+03 1.18442e+04 1.28527e+01 7.55108e+01 -8.88980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43101e+04 -1.49647e+04 -1.23309e+05 3.06443e+04 -9.26643e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 8.76478e+01 1.93653e-04 DD step 174409999 load imb.: force 21.5% Step Time Lambda 174410000 3488200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88111e+03 1.16744e+04 1.76269e+01 7.42521e+01 -8.94343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40225e+04 -1.48941e+04 -1.23704e+05 3.08448e+04 -9.28587e+04 Temperature Pressure (bar) Constr. rmsd 3.02097e+02 4.36521e+01 2.06977e-04 DD step 174414999 load imb.: force 23.4% Step Time Lambda 174415000 3488300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97982e+03 1.17217e+04 1.42377e+01 4.63876e+01 -8.93057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38693e+04 -1.50763e+04 -1.23489e+05 3.11581e+04 -9.23310e+04 Temperature Pressure (bar) Constr. rmsd 3.05166e+02 -3.48338e+01 1.97744e-04 DD step 174419999 load imb.: force 20.4% Step Time Lambda 174420000 3488400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88858e+03 1.18296e+04 2.93287e+01 5.26757e+01 -8.91822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37634e+04 -1.48498e+04 -1.22995e+05 3.08321e+04 -9.21631e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 -5.50731e+01 1.96001e-04 DD step 174424999 load imb.: force 21.5% Step Time Lambda 174425000 3488500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99170e+03 1.18437e+04 1.40471e+01 5.15211e+01 -8.97191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.49359e+04 -1.23837e+05 3.05953e+04 -9.32417e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 -9.87934e+00 2.09495e-04 DD step 174429999 load imb.: force 21.8% Step Time Lambda 174430000 3488600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13584e+03 1.18645e+04 9.07556e+00 5.34070e+01 -8.96161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39715e+04 -1.50905e+04 -1.23615e+05 3.02905e+04 -9.33248e+04 Temperature Pressure (bar) Constr. rmsd 2.96669e+02 -9.71472e+01 2.05218e-04 DD step 174434999 load imb.: force 22.1% Step Time Lambda 174435000 3488700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09062e+03 1.20283e+04 1.56597e+01 3.96211e+01 -8.93608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.51833e+04 -1.24059e+05 3.11027e+04 -9.29562e+04 Temperature Pressure (bar) Constr. rmsd 3.04624e+02 -1.07070e+01 1.99982e-04 DD step 174439999 load imb.: force 22.8% Step Time Lambda 174440000 3488800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23054e+03 1.20192e+04 1.54715e+01 4.98816e+01 -8.95878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34985e+04 -1.52053e+04 -1.22976e+05 3.04703e+04 -9.25062e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 1.86759e+01 1.96486e-04 DD step 174444999 load imb.: force 24.5% Step Time Lambda 174445000 3488900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20508e+03 1.19912e+04 2.68536e+01 5.19112e+01 -8.94322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41080e+04 -1.50841e+04 -1.23349e+05 3.05645e+04 -9.27848e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -2.36159e+01 2.01962e-04 DD step 174449999 load imb.: force 20.8% Step Time Lambda 174450000 3489000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99792e+03 1.20273e+04 9.32697e+00 5.36750e+01 -8.95366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37952e+04 -1.49166e+04 -1.23160e+05 3.08775e+04 -9.22827e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 9.57358e+00 2.04729e-04 DD step 174454999 load imb.: force 21.4% Step Time Lambda 174455000 3489100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92151e+03 1.19165e+04 2.00448e+01 6.61907e+01 -8.90011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34900e+04 -1.50122e+04 -1.22579e+05 3.05067e+04 -9.20724e+04 Temperature Pressure (bar) Constr. rmsd 2.98786e+02 8.77219e+01 2.07959e-04 DD step 174459999 load imb.: force 21.7% Step Time Lambda 174460000 3489200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08697e+03 1.20168e+04 2.32951e+01 6.83238e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46356e+04 -1.51031e+04 -1.23925e+05 3.06689e+04 -9.32565e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 4.45385e+01 2.05527e-04 DD step 174464999 load imb.: force 20.5% Step Time Lambda 174465000 3489300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10161e+03 1.18644e+04 2.95782e+01 4.90486e+01 -8.87947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37256e+04 -1.50544e+04 -1.22530e+05 3.07183e+04 -9.18119e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 -7.42336e+00 1.91590e-04 DD step 174469999 load imb.: force 22.5% Step Time Lambda 174470000 3489400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14586e+03 1.21353e+04 1.07576e+01 5.49141e+01 -8.90266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40840e+04 -1.52137e+04 -1.22977e+05 3.04783e+04 -9.24991e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 2.04040e+01 1.97653e-04 DD step 174474999 load imb.: force 20.7% Step Time Lambda 174475000 3489500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00282e+03 1.18873e+04 1.03628e+01 6.93133e+01 -8.91497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40175e+04 -1.51193e+04 -1.23317e+05 3.05218e+04 -9.27949e+04 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 7.85845e+00 1.85789e-04 DD step 174479999 load imb.: force 21.4% Step Time Lambda 174480000 3489600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30921e+03 1.18897e+04 2.53294e+01 5.15970e+01 -8.92937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35519e+04 -1.50733e+04 -1.22643e+05 3.04579e+04 -9.21853e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 -8.93068e+01 1.87329e-04 DD step 174484999 load imb.: force 21.8% Step Time Lambda 174485000 3489700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24625e+03 1.19231e+04 2.85242e+01 5.60663e+01 -8.98233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42658e+04 -1.50495e+04 -1.23885e+05 3.08247e+04 -9.30601e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 1.08599e+02 2.03155e-04 DD step 174489999 load imb.: force 24.2% Step Time Lambda 174490000 3489800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85673e+03 1.18264e+04 1.93853e+01 5.64428e+01 -8.94407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38161e+04 -1.49756e+04 -1.23473e+05 3.00530e+04 -9.34204e+04 Temperature Pressure (bar) Constr. rmsd 2.94342e+02 -2.50336e+01 1.94005e-04 DD step 174494999 load imb.: force 22.3% Step Time Lambda 174495000 3489900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01219e+03 1.17082e+04 2.39912e+01 5.49524e+01 -8.93870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36618e+04 -1.48072e+04 -1.23057e+05 3.11824e+04 -9.18743e+04 Temperature Pressure (bar) Constr. rmsd 3.05404e+02 7.25560e+01 2.00955e-04 DD step 174499999 load imb.: force 21.8% Step Time Lambda 174500000 3490000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01443e+03 1.17283e+04 9.08354e+00 6.11926e+01 -8.91741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40537e+04 -1.50661e+04 -1.23481e+05 3.06060e+04 -9.28750e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 5.23953e+00 2.01717e-04 DD step 174504999 load imb.: force 19.1% Step Time Lambda 174505000 3490100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88487e+03 1.18570e+04 2.00573e+01 4.86424e+01 -8.92517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42080e+04 -1.49367e+04 -1.23586e+05 3.05827e+04 -9.30032e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -4.59077e+00 2.05308e-04 DD step 174509999 load imb.: force 20.5% Step Time Lambda 174510000 3490200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03224e+03 1.19033e+04 2.95054e+01 6.49386e+01 -8.90424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36656e+04 -1.50303e+04 -1.22708e+05 3.03624e+04 -9.23459e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 6.69999e+00 1.88261e-04 DD step 174514999 load imb.: force 20.0% Step Time Lambda 174515000 3490300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29966e+03 1.19720e+04 1.87990e+01 6.14943e+01 -8.96353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43663e+04 -1.51375e+04 -1.23787e+05 3.00290e+04 -9.37582e+04 Temperature Pressure (bar) Constr. rmsd 2.94107e+02 -2.22506e+01 1.83415e-04 DD step 174519999 load imb.: force 20.4% Step Time Lambda 174520000 3490400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08211e+03 1.18421e+04 1.56110e+01 4.41019e+01 -8.92028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35814e+04 -1.49444e+04 -1.22745e+05 3.06599e+04 -9.20848e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 1.20188e+01 1.87766e-04 DD step 174524999 load imb.: force 19.1% Step Time Lambda 174525000 3490500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89614e+03 1.17480e+04 1.56084e+01 5.13482e+01 -8.91742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37192e+04 -1.48927e+04 -1.23075e+05 3.07903e+04 -9.22847e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -4.37185e-01 2.01517e-04 DD step 174529999 load imb.: force 20.9% Step Time Lambda 174530000 3490600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93079e+03 1.19064e+04 2.01242e+01 5.96951e+01 -8.96433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42824e+04 -1.48694e+04 -1.23878e+05 3.02566e+04 -9.36214e+04 Temperature Pressure (bar) Constr. rmsd 2.96337e+02 2.88934e+01 2.03058e-04 DD step 174534999 load imb.: force 20.3% Step Time Lambda 174535000 3490700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94150e+03 1.18280e+04 1.11962e+01 4.25470e+01 -8.94430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37035e+04 -1.48920e+04 -1.23215e+05 3.08526e+04 -9.23627e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 1.10742e+01 1.92511e-04 DD step 174539999 load imb.: force 23.1% Step Time Lambda 174540000 3490800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97581e+03 1.18477e+04 1.31875e+01 7.88647e+01 -8.90281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40234e+04 -1.49920e+04 -1.23128e+05 3.07494e+04 -9.23785e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 6.09211e+01 2.04096e-04 DD step 174544999 load imb.: force 19.4% Step Time Lambda 174545000 3490900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99625e+03 1.16278e+04 3.40768e+00 5.69578e+01 -8.90586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33505e+04 -1.48267e+04 -1.22551e+05 3.07166e+04 -9.18347e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 -3.52475e+01 2.08872e-04 DD step 174549999 load imb.: force 21.6% Step Time Lambda 174550000 3491000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83930e+03 1.19926e+04 1.11971e+01 4.31787e+01 -8.96548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38727e+04 -1.49940e+04 -1.23635e+05 3.06892e+04 -9.29460e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -6.01939e+01 1.98599e-04 DD step 174554999 load imb.: force 20.5% Step Time Lambda 174555000 3491100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86280e+03 1.16570e+04 3.38935e+01 4.12869e+01 -8.95557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35654e+04 -1.48816e+04 -1.23408e+05 3.05420e+04 -9.28658e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -4.36620e+01 1.93079e-04 DD step 174559999 load imb.: force 21.0% Step Time Lambda 174560000 3491200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06485e+03 1.19378e+04 9.93673e+00 5.38030e+01 -8.94364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38714e+04 -1.50997e+04 -1.23341e+05 3.07909e+04 -9.25502e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -5.70889e+01 1.99996e-04 DD step 174564999 load imb.: force 20.2% Step Time Lambda 174565000 3491300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02422e+03 1.21079e+04 2.12253e+01 4.79623e+01 -8.94728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45688e+04 -1.50632e+04 -1.23903e+05 3.04046e+04 -9.34989e+04 Temperature Pressure (bar) Constr. rmsd 2.97786e+02 -3.60414e+00 1.96049e-04 DD step 174569999 load imb.: force 21.9% Step Time Lambda 174570000 3491400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07617e+03 1.18454e+04 2.00807e+01 8.12999e+01 -8.96542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35648e+04 -1.50545e+04 -1.23251e+05 3.02868e+04 -9.29637e+04 Temperature Pressure (bar) Constr. rmsd 2.96633e+02 -2.41892e+01 1.87238e-04 DD step 174574999 load imb.: force 19.1% Step Time Lambda 174575000 3491500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82188e+03 1.16838e+04 1.85690e+01 5.02548e+01 -8.99309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38431e+04 -1.49116e+04 -1.24111e+05 3.07413e+04 -9.33697e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 1.75614e+01 1.92292e-04 DD step 174579999 load imb.: force 21.5% Step Time Lambda 174580000 3491600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03718e+03 1.17911e+04 9.56052e+00 4.41619e+01 -8.89033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40044e+04 -1.49991e+04 -1.23025e+05 3.08753e+04 -9.21495e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 -1.56972e+00 1.97628e-04 DD step 174584999 load imb.: force 21.2% Step Time Lambda 174585000 3491700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11461e+03 1.17596e+04 2.24725e+01 5.23682e+01 -8.97572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36247e+04 -1.48448e+04 -1.23278e+05 3.03950e+04 -9.28827e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 -5.29889e+01 1.89845e-04 DD step 174589999 load imb.: force 22.6% Step Time Lambda 174590000 3491800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02767e+03 1.18098e+04 1.57794e+01 4.88678e+01 -8.92632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40039e+04 -1.49902e+04 -1.23355e+05 3.05758e+04 -9.27795e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 4.82534e+01 1.97525e-04 DD step 174594999 load imb.: force 22.5% Step Time Lambda 174595000 3491900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00159e+03 1.18318e+04 7.72840e+00 4.15395e+01 -9.00133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39353e+04 -1.49842e+04 -1.24050e+05 3.04131e+04 -9.36371e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 -2.26496e+01 1.95072e-04 DD step 174599999 load imb.: force 20.8% Step Time Lambda 174600000 3492000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04099e+03 1.22133e+04 2.63690e+01 3.99400e+01 -8.97279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.52263e+04 -1.23995e+05 3.05813e+04 -9.34139e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 2.21521e+01 1.94171e-04 DD step 174604999 load imb.: force 24.9% Step Time Lambda 174605000 3492100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94445e+03 1.19253e+04 1.41573e+01 6.00028e+01 -8.95577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43568e+04 -1.51087e+04 -1.24079e+05 3.05072e+04 -9.35721e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 -5.20100e+01 2.00998e-04 DD step 174609999 load imb.: force 24.6% Step Time Lambda 174610000 3492200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07956e+03 1.20130e+04 2.34750e+01 4.32164e+01 -8.90786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46631e+04 -1.51360e+04 -1.23718e+05 3.06668e+04 -9.30516e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 -5.15793e+01 2.06913e-04 DD step 174614999 load imb.: force 22.8% Step Time Lambda 174615000 3492300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82038e+03 1.19352e+04 1.45424e+01 4.10519e+01 -8.92988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35784e+04 -1.49630e+04 -1.23029e+05 3.11368e+04 -9.18921e+04 Temperature Pressure (bar) Constr. rmsd 3.04958e+02 -7.30425e+00 2.06695e-04 DD step 174619999 load imb.: force 23.2% Step Time Lambda 174620000 3492400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98754e+03 1.17761e+04 1.43601e+01 7.55735e+01 -8.90666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41102e+04 -1.50741e+04 -1.23397e+05 3.08078e+04 -9.25896e+04 Temperature Pressure (bar) Constr. rmsd 3.01735e+02 1.17275e+01 1.90102e-04 DD step 174624999 load imb.: force 21.6% Step Time Lambda 174625000 3492500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17529e+03 1.17459e+04 2.55581e+01 6.03204e+01 -8.98035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36623e+04 -1.50835e+04 -1.23542e+05 2.99700e+04 -9.35721e+04 Temperature Pressure (bar) Constr. rmsd 2.93529e+02 2.11566e+01 1.86398e-04 DD step 174629999 load imb.: force 24.6% Step Time Lambda 174630000 3492600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06376e+03 1.19855e+04 1.10863e+01 4.97407e+01 -8.92536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40998e+04 -1.50923e+04 -1.23336e+05 3.04223e+04 -9.29134e+04 Temperature Pressure (bar) Constr. rmsd 2.97959e+02 -4.82612e+01 1.95416e-04 DD step 174634999 load imb.: force 21.0% Step Time Lambda 174635000 3492700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03688e+03 1.20207e+04 2.19279e+01 7.40819e+01 -8.89446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43012e+04 -1.49884e+04 -1.23081e+05 3.10783e+04 -9.20022e+04 Temperature Pressure (bar) Constr. rmsd 3.04384e+02 9.52254e+00 2.19208e-04 DD step 174639999 load imb.: force 20.6% Step Time Lambda 174640000 3492800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.19062e+04 1.02192e+01 4.76248e+01 -8.95652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44049e+04 -1.49369e+04 -1.23912e+05 3.05363e+04 -9.33753e+04 Temperature Pressure (bar) Constr. rmsd 2.99076e+02 5.16504e+01 1.91551e-04 DD step 174644999 load imb.: force 24.5% Step Time Lambda 174645000 3492900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08054e+03 1.18940e+04 9.61529e+00 6.12155e+01 -8.93775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33573e+04 -1.50023e+04 -1.22692e+05 3.06326e+04 -9.20591e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -1.13103e+02 1.90407e-04 DD step 174649999 load imb.: force 21.1% Step Time Lambda 174650000 3493000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24688e+03 1.21502e+04 1.55763e+01 7.12048e+01 -8.95607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44713e+04 -1.52729e+04 -1.23821e+05 3.04801e+04 -9.33410e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 7.46228e+00 1.99820e-04 DD step 174654999 load imb.: force 22.2% Step Time Lambda 174655000 3493100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93389e+03 1.19778e+04 2.01755e+01 5.44669e+01 -8.90008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43830e+04 -1.51056e+04 -1.23503e+05 3.09000e+04 -9.26031e+04 Temperature Pressure (bar) Constr. rmsd 3.02638e+02 -3.32043e+01 1.88447e-04 DD step 174659999 load imb.: force 19.9% Step Time Lambda 174660000 3493200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13506e+03 1.18125e+04 2.27777e+01 5.19635e+01 -8.87579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41602e+04 -1.50128e+04 -1.22909e+05 3.09445e+04 -9.19641e+04 Temperature Pressure (bar) Constr. rmsd 3.03074e+02 1.77934e+01 1.99923e-04 DD step 174664999 load imb.: force 25.0% Step Time Lambda 174665000 3493300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97922e+03 1.18648e+04 1.49805e+01 7.83570e+01 -8.94062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44276e+04 -1.50161e+04 -1.23912e+05 3.06424e+04 -9.32700e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 4.51470e+01 1.91274e-04 DD step 174669999 load imb.: force 21.6% Step Time Lambda 174670000 3493400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93336e+03 1.19993e+04 1.33779e+01 5.19564e+01 -8.99130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39459e+04 -1.50290e+04 -1.23890e+05 3.07801e+04 -9.31099e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 2.73074e+00 2.03085e-04 DD step 174674999 load imb.: force 20.6% Step Time Lambda 174675000 3493500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94182e+03 1.18918e+04 1.52263e+01 6.29944e+01 -8.92887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40381e+04 -1.48886e+04 -1.23304e+05 3.05432e+04 -9.27604e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 -5.90816e+01 1.90743e-04 DD step 174679999 load imb.: force 20.3% Step Time Lambda 174680000 3493600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14270e+03 1.20789e+04 1.25435e+01 4.41527e+01 -8.94991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33535e+04 -1.49672e+04 -1.22541e+05 3.11090e+04 -9.14324e+04 Temperature Pressure (bar) Constr. rmsd 3.04685e+02 1.83107e+01 2.02011e-04 Writing checkpoint, step 174680685 at Tue Apr 7 17:37:38 2015 DD step 174684999 load imb.: force 22.8% Step Time Lambda 174685000 3493700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72948e+03 1.18500e+04 9.73174e+00 6.51805e+01 -8.87870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35188e+04 -1.47165e+04 -1.22368e+05 3.04323e+04 -9.19356e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 -3.06561e+01 1.93593e-04 DD step 174689999 load imb.: force 20.2% Step Time Lambda 174690000 3493800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95377e+03 1.21544e+04 1.96842e+01 5.21692e+01 -8.91575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.51567e+04 -1.23626e+05 3.06217e+04 -9.30047e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 -7.09705e+00 2.00958e-04 DD step 174694999 load imb.: force 20.1% Step Time Lambda 174695000 3493900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29711e+03 1.18770e+04 1.94684e+01 3.39824e+01 -8.88632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37134e+04 -1.51073e+04 -1.22456e+05 3.06366e+04 -9.18198e+04 Temperature Pressure (bar) Constr. rmsd 3.00058e+02 3.71931e+01 1.92907e-04 DD step 174699999 load imb.: force 26.6% Step Time Lambda 174700000 3494000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93884e+03 1.17315e+04 1.01485e+01 4.00969e+01 -8.94456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33384e+04 -1.48490e+04 -1.22912e+05 3.07489e+04 -9.21636e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 -3.52701e+00 2.00950e-04 DD step 174704999 load imb.: force 25.4% Step Time Lambda 174705000 3494100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92288e+03 1.16300e+04 2.07973e+01 6.32491e+01 -8.92661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39500e+04 -1.47900e+04 -1.23369e+05 3.04281e+04 -9.29411e+04 Temperature Pressure (bar) Constr. rmsd 2.98016e+02 7.15941e+01 2.07653e-04 DD step 174709999 load imb.: force 22.7% Step Time Lambda 174710000 3494200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15957e+03 1.19813e+04 2.02090e+01 6.41645e+01 -8.96451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43146e+04 -1.51126e+04 -1.23847e+05 3.04987e+04 -9.33483e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 -1.45870e+01 2.06758e-04 DD step 174714999 load imb.: force 21.2% Step Time Lambda 174715000 3494300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16797e+03 1.19078e+04 2.67529e+01 7.04068e+01 -8.91737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40070e+04 -1.50523e+04 -1.23060e+05 3.04732e+04 -9.25869e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 3.14559e+01 2.03298e-04 DD step 174719999 load imb.: force 23.6% Step Time Lambda 174720000 3494400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17900e+03 1.18406e+04 2.28961e+01 6.13351e+01 -8.92364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34529e+04 -1.51197e+04 -1.22705e+05 3.08198e+04 -9.18853e+04 Temperature Pressure (bar) Constr. rmsd 3.01853e+02 -2.42960e+01 2.00757e-04 DD step 174724999 load imb.: force 22.5% Step Time Lambda 174725000 3494500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12717e+03 1.19885e+04 8.54851e+00 5.75961e+01 -8.91370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45739e+04 -1.50905e+04 -1.23620e+05 3.04358e+04 -9.31838e+04 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 2.16357e+01 2.04841e-04 DD step 174729999 load imb.: force 22.9% Step Time Lambda 174730000 3494600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99887e+03 1.19860e+04 1.27500e+01 5.76332e+01 -8.88863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40041e+04 -1.50240e+04 -1.22859e+05 3.07669e+04 -9.20922e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 -1.24196e+01 1.95352e-04 DD step 174734999 load imb.: force 19.4% Step Time Lambda 174735000 3494700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83547e+03 1.17729e+04 2.62495e+01 5.40281e+01 -8.91168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38375e+04 -1.48179e+04 -1.23084e+05 3.10000e+04 -9.20836e+04 Temperature Pressure (bar) Constr. rmsd 3.03617e+02 8.88081e+01 1.99678e-04 DD step 174739999 load imb.: force 21.0% Step Time Lambda 174740000 3494800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17725e+03 1.18402e+04 2.01216e+01 7.42429e+01 -8.93409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40585e+04 -1.50463e+04 -1.23334e+05 3.05928e+04 -9.27410e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 2.49377e+01 2.00183e-04 DD step 174744999 load imb.: force 21.5% Step Time Lambda 174745000 3494900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90523e+03 1.18627e+04 1.53948e+01 4.79988e+01 -8.95884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33572e+04 -1.47687e+04 -1.22883e+05 3.13928e+04 -9.14902e+04 Temperature Pressure (bar) Constr. rmsd 3.07465e+02 -9.63563e+01 2.17590e-04 DD step 174749999 load imb.: force 22.2% Step Time Lambda 174750000 3495000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07541e+03 1.18431e+04 9.40051e+00 5.85258e+01 -8.88169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40514e+04 -1.49692e+04 -1.22851e+05 3.03423e+04 -9.25088e+04 Temperature Pressure (bar) Constr. rmsd 2.97176e+02 -4.41063e+01 1.95780e-04 DD step 174754999 load imb.: force 23.5% Step Time Lambda 174755000 3495100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99483e+03 1.17031e+04 1.00036e+01 5.44603e+01 -8.91090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39479e+04 -1.49939e+04 -1.23288e+05 3.06591e+04 -9.26293e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 5.50926e+01 2.05008e-04 DD step 174759999 load imb.: force 21.7% Step Time Lambda 174760000 3495200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91636e+03 1.18345e+04 3.95348e+01 7.26980e+01 -8.92161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34260e+04 -1.48384e+04 -1.22617e+05 3.06224e+04 -9.19949e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 -6.44884e+01 1.94447e-04 DD step 174764999 load imb.: force 22.2% Step Time Lambda 174765000 3495300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02535e+03 1.18803e+04 1.88392e+01 5.52533e+01 -8.95576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44121e+04 -1.49795e+04 -1.23969e+05 2.97230e+04 -9.42464e+04 Temperature Pressure (bar) Constr. rmsd 2.91110e+02 6.43350e+00 1.89063e-04 DD step 174769999 load imb.: force 23.3% Step Time Lambda 174770000 3495400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06977e+03 1.18006e+04 1.57827e+01 5.17267e+01 -8.91471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34403e+04 -1.49242e+04 -1.22574e+05 3.04463e+04 -9.21274e+04 Temperature Pressure (bar) Constr. rmsd 2.98195e+02 -6.01622e+01 1.86299e-04 DD step 174774999 load imb.: force 20.3% Step Time Lambda 174775000 3495500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06708e+03 1.18817e+04 1.30103e+01 4.46373e+01 -8.96294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36204e+04 -1.49977e+04 -1.23241e+05 3.08467e+04 -9.23943e+04 Temperature Pressure (bar) Constr. rmsd 3.02116e+02 -5.73752e+01 2.14082e-04 DD step 174779999 load imb.: force 22.6% Step Time Lambda 174780000 3495600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00843e+03 1.18302e+04 1.36429e+01 4.44169e+01 -8.93316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34527e+04 -1.48286e+04 -1.22716e+05 3.08866e+04 -9.18297e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 -9.20147e+01 1.93320e-04 DD step 174784999 load imb.: force 21.2% Step Time Lambda 174785000 3495700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11747e+03 1.17553e+04 1.66052e+01 5.22865e+01 -8.95278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35721e+04 -1.50636e+04 -1.23222e+05 3.02790e+04 -9.29428e+04 Temperature Pressure (bar) Constr. rmsd 2.96556e+02 1.54662e+01 1.96588e-04 DD step 174789999 load imb.: force 21.1% Step Time Lambda 174790000 3495800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10662e+03 1.17769e+04 1.91809e+01 6.10518e+01 -8.98353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34873e+04 -1.50833e+04 -1.23442e+05 3.05081e+04 -9.29341e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 -2.47732e+01 1.93096e-04 DD step 174794999 load imb.: force 22.2% Step Time Lambda 174795000 3495900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02743e+03 1.17445e+04 9.70215e+00 5.41529e+01 -8.95067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38344e+04 -1.49192e+04 -1.23424e+05 3.08436e+04 -9.25809e+04 Temperature Pressure (bar) Constr. rmsd 3.02085e+02 1.13132e+00 1.91535e-04 DD step 174799999 load imb.: force 23.8% Step Time Lambda 174800000 3496000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31950e+03 1.19489e+04 1.04992e+01 6.54508e+01 -8.96406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38401e+04 -1.52263e+04 -1.23363e+05 3.08164e+04 -9.25462e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 1.53042e+01 1.94793e-04 DD step 174804999 load imb.: force 20.8% Step Time Lambda 174805000 3496100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89149e+03 1.14523e+04 1.67583e+01 5.96831e+01 -8.90265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32215e+04 -1.48048e+04 -1.22633e+05 3.04616e+04 -9.21710e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 2.37586e+01 2.03567e-04 DD step 174809999 load imb.: force 19.6% Step Time Lambda 174810000 3496200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11074e+03 1.17699e+04 1.59937e+01 4.43459e+01 -8.91384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39028e+04 -1.50326e+04 -1.23133e+05 3.07547e+04 -9.23782e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 -1.50220e+00 1.84045e-04 DD step 174814999 load imb.: force 21.9% Step Time Lambda 174815000 3496300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10159e+03 1.17827e+04 8.64602e+00 4.06195e+01 -8.88967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37151e+04 -1.50016e+04 -1.22680e+05 3.04466e+04 -9.22332e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 -9.08499e+00 1.96506e-04 DD step 174819999 load imb.: force 21.7% Step Time Lambda 174820000 3496400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22435e+03 1.18849e+04 1.36925e+01 3.92612e+01 -8.92587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36097e+04 -1.51070e+04 -1.22813e+05 3.03592e+04 -9.24540e+04 Temperature Pressure (bar) Constr. rmsd 2.97341e+02 -6.52140e+01 1.93334e-04 DD step 174824999 load imb.: force 20.6% Step Time Lambda 174825000 3496500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01206e+03 1.18270e+04 1.59334e+01 4.85111e+01 -8.98273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39644e+04 -1.49915e+04 -1.23880e+05 3.03516e+04 -9.35280e+04 Temperature Pressure (bar) Constr. rmsd 2.97267e+02 6.81974e+01 1.86514e-04 DD step 174829999 load imb.: force 19.7% Step Time Lambda 174830000 3496600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95551e+03 1.18429e+04 1.63785e+01 5.06168e+01 -8.87069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45034e+04 -1.49458e+04 -1.23291e+05 3.08393e+04 -9.24512e+04 Temperature Pressure (bar) Constr. rmsd 3.02043e+02 6.56998e+01 1.91876e-04 DD step 174834999 load imb.: force 23.7% Step Time Lambda 174835000 3496700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09798e+03 1.17750e+04 1.61971e+01 7.04562e+01 -8.95191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37814e+04 -1.50037e+04 -1.23345e+05 3.02421e+04 -9.31026e+04 Temperature Pressure (bar) Constr. rmsd 2.96194e+02 7.99406e+01 1.92205e-04 DD step 174839999 load imb.: force 21.7% Step Time Lambda 174840000 3496800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11256e+03 1.19640e+04 2.05832e+01 7.60038e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42367e+04 -1.51193e+04 -1.23560e+05 3.06356e+04 -9.29246e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 -3.03025e+01 1.97160e-04 DD step 174844999 load imb.: force 22.4% Step Time Lambda 174845000 3496900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00105e+03 1.18282e+04 1.88106e+01 5.65715e+01 -8.87992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40133e+04 -1.50071e+04 -1.22915e+05 3.09122e+04 -9.20028e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 -1.49174e+01 1.99697e-04 DD step 174849999 load imb.: force 19.2% Step Time Lambda 174850000 3497000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19317e+03 1.16678e+04 2.17053e+01 7.04391e+01 -8.94714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35452e+04 -1.49763e+04 -1.23040e+05 3.06086e+04 -9.24311e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 2.46803e+01 2.04095e-04 DD step 174854999 load imb.: force 18.0% Step Time Lambda 174855000 3497100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91330e+03 1.18513e+04 1.86637e+01 5.43386e+01 -8.94228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40826e+04 -1.50092e+04 -1.23677e+05 3.05412e+04 -9.31357e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 -2.29945e+00 2.01276e-04 DD step 174859999 load imb.: force 23.1% Step Time Lambda 174860000 3497200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01147e+03 1.18164e+04 1.83445e+01 5.53459e+01 -8.93630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40713e+04 -1.50108e+04 -1.23544e+05 3.06087e+04 -9.29349e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 3.24152e+00 2.02105e-04 DD step 174864999 load imb.: force 21.1% Step Time Lambda 174865000 3497300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86902e+03 1.19215e+04 2.29410e+01 5.71099e+01 -8.95455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39874e+04 -1.48895e+04 -1.23552e+05 3.01999e+04 -9.33520e+04 Temperature Pressure (bar) Constr. rmsd 2.95781e+02 -8.52064e+01 1.96193e-04 DD step 174869999 load imb.: force 23.8% Step Time Lambda 174870000 3497400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82526e+03 1.20271e+04 1.41046e+01 6.94085e+01 -8.90543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.49333e+04 -1.23355e+05 3.03483e+04 -9.30068e+04 Temperature Pressure (bar) Constr. rmsd 2.97235e+02 -3.49597e+01 1.85071e-04 DD step 174874999 load imb.: force 19.7% Step Time Lambda 174875000 3497500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06500e+03 1.17601e+04 1.42076e+01 6.47731e+01 -8.91675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34889e+04 -1.51803e+04 -1.22933e+05 3.06051e+04 -9.23276e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 3.62459e+00 2.03610e-04 DD step 174879999 load imb.: force 23.5% Step Time Lambda 174880000 3497600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12459e+03 1.18900e+04 1.71134e+01 4.27447e+01 -8.93474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37216e+04 -1.50264e+04 -1.23021e+05 3.05804e+04 -9.24406e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 1.47632e+01 1.92125e-04 DD step 174884999 load imb.: force 20.0% Step Time Lambda 174885000 3497700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94428e+03 1.17503e+04 1.89628e+01 5.95948e+01 -8.92125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34683e+04 -1.47822e+04 -1.22690e+05 3.08982e+04 -9.17916e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 6.39951e+01 1.91067e-04 DD step 174889999 load imb.: force 23.1% Step Time Lambda 174890000 3497800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09699e+03 1.18016e+04 1.10982e+01 5.64684e+01 -8.93033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42250e+04 -1.50592e+04 -1.23621e+05 3.03923e+04 -9.32291e+04 Temperature Pressure (bar) Constr. rmsd 2.97666e+02 -5.93117e+01 1.97760e-04 DD step 174894999 load imb.: force 21.4% Step Time Lambda 174895000 3497900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21194e+03 1.20561e+04 1.70166e+01 6.17210e+01 -8.97508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39357e+04 -1.50205e+04 -1.23360e+05 3.07637e+04 -9.25965e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 6.14409e+01 2.04588e-04 DD step 174899999 load imb.: force 20.5% Step Time Lambda 174900000 3498000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98317e+03 1.20862e+04 1.90355e+01 8.62112e+01 -8.95751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40551e+04 -1.50928e+04 -1.23548e+05 3.02137e+04 -9.33347e+04 Temperature Pressure (bar) Constr. rmsd 2.95916e+02 -4.34225e+01 2.00445e-04 DD step 174904999 load imb.: force 22.3% Step Time Lambda 174905000 3498100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88970e+03 1.18250e+04 1.49250e+01 5.63577e+01 -8.93939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43528e+04 -1.50389e+04 -1.24000e+05 3.07904e+04 -9.32092e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 1.61312e+01 2.01654e-04 DD step 174909999 load imb.: force 22.7% Step Time Lambda 174910000 3498200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00347e+03 1.17982e+04 2.97165e+01 5.01779e+01 -8.93192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40078e+04 -1.49542e+04 -1.23400e+05 3.04996e+04 -9.29001e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 -2.21375e+01 1.84306e-04 DD step 174914999 load imb.: force 25.5% Step Time Lambda 174915000 3498300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14497e+03 1.18821e+04 1.19287e+01 5.51508e+01 -8.89007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36126e+04 -1.49326e+04 -1.22352e+05 3.14233e+04 -9.09284e+04 Temperature Pressure (bar) Constr. rmsd 3.07763e+02 -1.51969e+01 1.99264e-04 DD step 174919999 load imb.: force 21.1% Step Time Lambda 174920000 3498400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02568e+03 1.19686e+04 1.51315e+01 4.92603e+01 -8.88083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41685e+04 -1.50652e+04 -1.22983e+05 3.07756e+04 -9.22077e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 -6.75922e+01 1.94539e-04 DD step 174924999 load imb.: force 21.5% Step Time Lambda 174925000 3498500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97271e+03 1.20676e+04 2.86266e+01 4.85817e+01 -8.87644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40954e+04 -1.50300e+04 -1.22772e+05 3.04317e+04 -9.23405e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 -6.97460e+01 2.04518e-04 DD step 174929999 load imb.: force 21.1% Step Time Lambda 174930000 3498600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94146e+03 1.21109e+04 1.80945e+01 5.37017e+01 -8.96561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37562e+04 -1.51718e+04 -1.23460e+05 3.05060e+04 -9.29539e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 2.83192e+01 2.00255e-04 DD step 174934999 load imb.: force 21.1% Step Time Lambda 174935000 3498700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99940e+03 1.19282e+04 1.57099e+01 5.78195e+01 -8.94999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43937e+04 -1.49219e+04 -1.23814e+05 3.05961e+04 -9.32183e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 6.00726e+01 1.95737e-04 DD step 174939999 load imb.: force 21.8% Step Time Lambda 174940000 3498800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00046e+03 1.20170e+04 1.59109e+01 5.45945e+01 -8.87379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46736e+04 -1.50662e+04 -1.23390e+05 3.07542e+04 -9.26355e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 3.88545e+01 1.96368e-04 DD step 174944999 load imb.: force 22.2% Step Time Lambda 174945000 3498900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10727e+03 1.17876e+04 2.52744e+01 6.49434e+01 -8.85442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.50228e+04 -1.22509e+05 3.05273e+04 -9.19817e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -2.47466e+01 2.02285e-04 DD step 174949999 load imb.: force 23.2% Step Time Lambda 174950000 3499000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27575e+03 1.18859e+04 3.22254e+01 5.58462e+01 -8.93857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36238e+04 -1.50624e+04 -1.22822e+05 3.03600e+04 -9.24622e+04 Temperature Pressure (bar) Constr. rmsd 2.97349e+02 6.16825e+01 1.97410e-04 DD step 174954999 load imb.: force 22.8% Step Time Lambda 174955000 3499100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83904e+03 1.18681e+04 1.16986e+01 5.63575e+01 -8.90628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35383e+04 -1.49986e+04 -1.22824e+05 3.09452e+04 -9.18791e+04 Temperature Pressure (bar) Constr. rmsd 3.03081e+02 2.91744e+01 2.00148e-04 DD step 174959999 load imb.: force 19.5% Step Time Lambda 174960000 3499200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15981e+03 1.19686e+04 3.85708e+01 5.77326e+01 -8.97217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36400e+04 -1.50294e+04 -1.23166e+05 3.05497e+04 -9.26166e+04 Temperature Pressure (bar) Constr. rmsd 2.99207e+02 4.58101e+01 2.00657e-04 DD step 174964999 load imb.: force 23.0% Step Time Lambda 174965000 3499300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00062e+03 1.18953e+04 2.90174e+01 9.46031e+01 -8.89590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41082e+04 -1.50911e+04 -1.23139e+05 3.07548e+04 -9.23841e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 3.74485e+01 1.98420e-04 DD step 174969999 load imb.: force 21.3% Step Time Lambda 174970000 3499400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98647e+03 1.16994e+04 6.94159e+00 6.57115e+01 -8.85375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42268e+04 -1.49537e+04 -1.22959e+05 3.08386e+04 -9.21209e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 7.79193e+01 1.99228e-04 DD step 174974999 load imb.: force 19.7% Step Time Lambda 174975000 3499500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25616e+03 1.17574e+04 2.82027e+01 6.72101e+01 -8.92840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36024e+04 -1.50247e+04 -1.22802e+05 3.04286e+04 -9.23735e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 3.19918e+01 1.96993e-04 DD step 174979999 load imb.: force 23.2% Step Time Lambda 174980000 3499600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99561e+03 1.19234e+04 1.33381e+01 5.23586e+01 -8.90772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40260e+04 -1.49021e+04 -1.23021e+05 3.07672e+04 -9.22533e+04 Temperature Pressure (bar) Constr. rmsd 3.01337e+02 2.50225e+01 2.05095e-04 DD step 174984999 load imb.: force 20.8% Step Time Lambda 174985000 3499700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17183e+03 1.18481e+04 3.11058e+01 4.77857e+01 -8.94971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37172e+04 -1.50391e+04 -1.23155e+05 3.04198e+04 -9.27348e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 -7.59531e+01 2.02046e-04 DD step 174989999 load imb.: force 22.2% Step Time Lambda 174990000 3499800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85742e+03 1.18774e+04 1.45299e+01 5.44521e+01 -8.97932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38396e+04 -1.49997e+04 -1.23829e+05 3.06476e+04 -9.31811e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -5.62868e+01 1.95411e-04 DD step 174994999 load imb.: force 21.9% Step Time Lambda 174995000 3499900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90499e+03 1.19510e+04 3.23394e+01 6.36505e+01 -8.92268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39494e+04 -1.50213e+04 -1.23245e+05 3.04449e+04 -9.28006e+04 Temperature Pressure (bar) Constr. rmsd 2.98181e+02 4.14443e+01 1.91336e-04 DD step 174999999 load imb.: force 24.3% Step Time Lambda 175000000 3500000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76425e+03 1.17860e+04 1.20118e+01 5.89659e+01 -8.91795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36778e+04 -1.48228e+04 -1.23059e+05 3.05773e+04 -9.24816e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -2.95792e+01 1.86755e-04 DD step 175004999 load imb.: force 20.6% Step Time Lambda 175005000 3500100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79050e+03 1.19689e+04 1.84748e+01 7.47074e+01 -8.92672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35058e+04 -1.48274e+04 -1.22748e+05 3.02483e+04 -9.24994e+04 Temperature Pressure (bar) Constr. rmsd 2.96255e+02 3.96051e+01 1.85774e-04 DD step 175009999 load imb.: force 22.7% Step Time Lambda 175010000 3500200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07343e+03 1.17277e+04 1.21438e+01 6.22529e+01 -8.89721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34997e+04 -1.48931e+04 -1.22489e+05 3.04822e+04 -9.20073e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 3.84300e-01 1.96074e-04 DD step 175014999 load imb.: force 22.2% Step Time Lambda 175015000 3500300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03514e+03 1.17771e+04 2.19062e+01 6.08096e+01 -8.89370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43598e+04 -1.48680e+04 -1.23270e+05 3.08171e+04 -9.24527e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 8.45597e+01 2.07180e-04 DD step 175019999 load imb.: force 21.6% Step Time Lambda 175020000 3500400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16369e+03 1.20024e+04 2.19636e+01 5.27946e+01 -8.97383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35552e+04 -1.50706e+04 -1.23123e+05 3.05541e+04 -9.25692e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -9.35547e+01 1.98325e-04 DD step 175024999 load imb.: force 24.8% Step Time Lambda 175025000 3500500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87301e+03 1.19067e+04 1.91183e+01 5.81466e+01 -8.93367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38888e+04 -1.49125e+04 -1.23281e+05 3.05961e+04 -9.26849e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 5.91684e+01 1.97654e-04 DD step 175029999 load imb.: force 21.6% Step Time Lambda 175030000 3500600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93130e+03 1.16990e+04 1.30804e+01 6.82946e+01 -8.90162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34831e+04 -1.49673e+04 -1.22755e+05 3.14120e+04 -9.13429e+04 Temperature Pressure (bar) Constr. rmsd 3.07652e+02 9.49629e+00 2.10643e-04 DD step 175034999 load imb.: force 23.1% Step Time Lambda 175035000 3500700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83943e+03 1.19472e+04 1.62226e+01 4.94574e+01 -8.89307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43517e+04 -1.49403e+04 -1.23370e+05 3.02773e+04 -9.30932e+04 Temperature Pressure (bar) Constr. rmsd 2.96539e+02 1.12088e+02 1.96943e-04 DD step 175039999 load imb.: force 21.2% Step Time Lambda 175040000 3500800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79986e+03 1.19066e+04 4.68899e+01 7.56102e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35454e+04 -1.47919e+04 -1.22853e+05 3.10276e+04 -9.18258e+04 Temperature Pressure (bar) Constr. rmsd 3.03888e+02 -5.95099e+01 1.91786e-04 DD step 175044999 load imb.: force 23.5% Step Time Lambda 175045000 3500900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28058e+03 1.18746e+04 1.11350e+01 4.83101e+01 -8.92610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34418e+04 -1.51309e+04 -1.22619e+05 3.02618e+04 -9.23572e+04 Temperature Pressure (bar) Constr. rmsd 2.96388e+02 -1.58781e+01 1.96687e-04 DD step 175049999 load imb.: force 21.7% Step Time Lambda 175050000 3501000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85952e+03 1.21452e+04 1.41775e+01 4.66734e+01 -8.94958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40703e+04 -1.52149e+04 -1.23715e+05 3.05326e+04 -9.31827e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 -5.01722e+01 1.95611e-04 DD step 175054999 load imb.: force 18.9% Step Time Lambda 175055000 3501100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92396e+03 1.17931e+04 8.45367e+00 6.76842e+01 -8.91681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35645e+04 -1.47196e+04 -1.22659e+05 3.08946e+04 -9.17644e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 -1.04151e+01 1.94881e-04 DD step 175059999 load imb.: force 19.3% Step Time Lambda 175060000 3501200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93731e+03 1.19252e+04 1.02117e+01 6.85606e+01 -8.92238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31101e+04 -1.49244e+04 -1.22317e+05 3.04737e+04 -9.18433e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 -9.06090e+01 1.93178e-04 DD step 175064999 load imb.: force 22.3% Step Time Lambda 175065000 3501300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05622e+03 1.19239e+04 1.75550e+01 4.25170e+01 -8.94477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41400e+04 -1.51093e+04 -1.23657e+05 3.07996e+04 -9.28573e+04 Temperature Pressure (bar) Constr. rmsd 3.01654e+02 4.49210e+01 1.88548e-04 DD step 175069999 load imb.: force 25.8% Step Time Lambda 175070000 3501400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84883e+03 1.18017e+04 1.64520e+01 7.06195e+01 -8.90770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38372e+04 -1.49499e+04 -1.23127e+05 3.09731e+04 -9.21534e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 -3.55020e+01 2.23537e-04 DD step 175074999 load imb.: force 22.1% Step Time Lambda 175075000 3501500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08254e+03 1.19167e+04 1.45284e+01 5.14179e+01 -8.88496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39355e+04 -1.50401e+04 -1.22760e+05 3.03892e+04 -9.23708e+04 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 -5.99083e+01 1.93423e-04 DD step 175079999 load imb.: force 18.7% Step Time Lambda 175080000 3501600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09661e+03 1.19583e+04 1.53183e+01 5.57223e+01 -8.94920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34128e+04 -1.50754e+04 -1.22854e+05 3.05733e+04 -9.22809e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 -1.59826e+02 1.92714e-04 DD step 175084999 load imb.: force 20.9% Step Time Lambda 175085000 3501700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02968e+03 1.20573e+04 3.55378e+01 4.29498e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38915e+04 -1.49712e+04 -1.23079e+05 3.10249e+04 -9.20544e+04 Temperature Pressure (bar) Constr. rmsd 3.03861e+02 -4.79120e+01 2.00871e-04 DD step 175089999 load imb.: force 22.9% Step Time Lambda 175090000 3501800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08272e+03 1.20058e+04 2.94976e+01 5.47712e+01 -8.93276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38129e+04 -1.50591e+04 -1.23027e+05 3.07440e+04 -9.22829e+04 Temperature Pressure (bar) Constr. rmsd 3.01110e+02 -9.18153e+01 1.97333e-04 DD step 175094999 load imb.: force 22.2% Step Time Lambda 175095000 3501900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17523e+03 1.16453e+04 2.19338e+01 6.93905e+01 -8.90802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37578e+04 -1.49933e+04 -1.22919e+05 3.08646e+04 -9.20549e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 5.86961e+01 1.96630e-04 DD step 175099999 load imb.: force 21.3% Step Time Lambda 175100000 3502000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29917e+03 1.20817e+04 2.55368e+01 6.09479e+01 -8.90529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44332e+04 -1.53266e+04 -1.23345e+05 3.04211e+04 -9.29243e+04 Temperature Pressure (bar) Constr. rmsd 2.97947e+02 -1.29207e+01 1.98863e-04 DD step 175104999 load imb.: force 22.2% Step Time Lambda 175105000 3502100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06092e+03 1.18799e+04 2.18943e+01 5.93073e+01 -8.96526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37787e+04 -1.49144e+04 -1.23324e+05 3.03106e+04 -9.30130e+04 Temperature Pressure (bar) Constr. rmsd 2.96865e+02 -1.15176e+01 1.94914e-04 DD step 175109999 load imb.: force 19.7% Step Time Lambda 175110000 3502200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88709e+03 1.20241e+04 1.85248e+01 7.59535e+01 -8.90720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41320e+04 -1.49732e+04 -1.23172e+05 3.08532e+04 -9.23184e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 8.54511e+01 1.97532e-04 DD step 175114999 load imb.: force 20.5% Step Time Lambda 175115000 3502300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14138e+03 1.21320e+04 2.06977e+01 8.56079e+01 -8.97570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44976e+04 -1.52257e+04 -1.24101e+05 3.06809e+04 -9.34198e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -3.20418e+01 1.95034e-04 DD step 175119999 load imb.: force 22.7% Step Time Lambda 175120000 3502400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07706e+03 1.17935e+04 1.62248e+01 4.97826e+01 -8.89571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.50581e+04 -1.23639e+05 3.09135e+04 -9.27257e+04 Temperature Pressure (bar) Constr. rmsd 3.02770e+02 7.26403e+01 2.04568e-04 DD step 175124999 load imb.: force 22.0% Step Time Lambda 175125000 3502500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93457e+03 1.21314e+04 1.42783e+01 5.80453e+01 -8.90881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47754e+04 -1.51557e+04 -1.23881e+05 3.09773e+04 -9.29036e+04 Temperature Pressure (bar) Constr. rmsd 3.03395e+02 1.10236e+02 2.08076e-04 DD step 175129999 load imb.: force 22.3% Step Time Lambda 175130000 3502600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03888e+03 1.18083e+04 1.55915e+01 5.05768e+01 -8.93069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36731e+04 -1.50575e+04 -1.23124e+05 3.07998e+04 -9.23243e+04 Temperature Pressure (bar) Constr. rmsd 3.01656e+02 9.14030e+00 1.92250e-04 DD step 175134999 load imb.: force 23.2% Step Time Lambda 175135000 3502700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97968e+03 1.18125e+04 2.22345e+01 5.85252e+01 -8.92507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38844e+04 -1.51584e+04 -1.23421e+05 3.08624e+04 -9.25581e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 6.56816e+01 2.06573e-04 Writing checkpoint, step 175139040 at Tue Apr 7 17:52:38 2015 DD step 175139999 load imb.: force 20.1% Step Time Lambda 175140000 3502800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05997e+03 1.19582e+04 3.13384e+01 4.58780e+01 -8.91409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38680e+04 -1.49156e+04 -1.22829e+05 3.06651e+04 -9.21640e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 3.22224e+01 1.99222e-04 DD step 175144999 load imb.: force 23.0% Step Time Lambda 175145000 3502900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10075e+03 1.19118e+04 2.50142e+01 5.22359e+01 -8.88848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43292e+04 -1.50167e+04 -1.23141e+05 3.09642e+04 -9.21766e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 6.65999e+01 2.01282e-04 DD step 175149999 load imb.: force 20.2% Step Time Lambda 175150000 3503000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89251e+03 1.20055e+04 1.89549e+01 5.81483e+01 -8.94209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40803e+04 -1.51011e+04 -1.23627e+05 3.06614e+04 -9.29658e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -8.82453e+00 1.95294e-04 DD step 175154999 load imb.: force 25.8% Step Time Lambda 175155000 3503100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00606e+03 1.19683e+04 2.96009e+01 6.63054e+01 -8.92616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37470e+04 -1.50434e+04 -1.22982e+05 3.08171e+04 -9.21646e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 7.85190e+01 2.06453e-04 DD step 175159999 load imb.: force 22.4% Step Time Lambda 175160000 3503200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05060e+03 1.17931e+04 2.30049e+01 7.67935e+01 -8.92277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36491e+04 -1.50024e+04 -1.22936e+05 3.10303e+04 -9.19054e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 6.45644e+01 1.98809e-04 DD step 175164999 load imb.: force 25.2% Step Time Lambda 175165000 3503300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99059e+03 1.21397e+04 2.22225e+01 7.59791e+01 -8.97699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42681e+04 -1.52536e+04 -1.24063e+05 3.10875e+04 -9.29756e+04 Temperature Pressure (bar) Constr. rmsd 3.04475e+02 -8.00557e+00 2.09125e-04 DD step 175169999 load imb.: force 19.6% Step Time Lambda 175170000 3503400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03486e+03 1.18570e+04 2.16317e+01 5.65794e+01 -8.96401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35682e+04 -1.48745e+04 -1.23113e+05 3.03899e+04 -9.27228e+04 Temperature Pressure (bar) Constr. rmsd 2.97642e+02 -2.31312e+01 1.91028e-04 DD step 175174999 load imb.: force 20.4% Step Time Lambda 175175000 3503500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99076e+03 1.19365e+04 1.07468e+01 8.08778e+01 -8.92030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44426e+04 -1.49613e+04 -1.23588e+05 3.03017e+04 -9.32863e+04 Temperature Pressure (bar) Constr. rmsd 2.96778e+02 -9.02348e+01 1.99397e-04 DD step 175179999 load imb.: force 21.8% Step Time Lambda 175180000 3503600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08582e+03 1.20860e+04 2.39535e+01 5.69106e+01 -8.89057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39824e+04 -1.50453e+04 -1.22681e+05 3.04694e+04 -9.22112e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 -2.61602e+00 2.01737e-04 DD step 175184999 load imb.: force 20.2% Step Time Lambda 175185000 3503700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37889e+03 1.19187e+04 1.94060e+01 6.11555e+01 -8.89220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40809e+04 -1.51310e+04 -1.22756e+05 3.03844e+04 -9.23713e+04 Temperature Pressure (bar) Constr. rmsd 2.97588e+02 -3.29867e+01 2.05749e-04 DD step 175189999 load imb.: force 22.1% Step Time Lambda 175190000 3503800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10783e+03 1.18892e+04 7.87826e+00 6.50416e+01 -8.87315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38363e+04 -1.50623e+04 -1.22560e+05 3.09762e+04 -9.15839e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 8.05062e+01 1.97306e-04 DD step 175194999 load imb.: force 19.7% Step Time Lambda 175195000 3503900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89655e+03 1.19959e+04 1.07302e+01 6.85671e+01 -8.88867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39007e+04 -1.49811e+04 -1.22797e+05 3.06055e+04 -9.21911e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 -3.83694e+01 1.94041e-04 DD step 175199999 load imb.: force 23.5% Step Time Lambda 175200000 3504000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84984e+03 1.17856e+04 1.74818e+01 6.93904e+01 -8.93113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34745e+04 -1.49090e+04 -1.22972e+05 3.04412e+04 -9.25312e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 -2.88515e+01 1.94155e-04 DD step 175204999 load imb.: force 27.1% Step Time Lambda 175205000 3504100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07417e+03 1.20696e+04 9.80886e+00 4.73120e+01 -8.91813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.51341e+04 -1.23201e+05 3.10700e+04 -9.21310e+04 Temperature Pressure (bar) Constr. rmsd 3.04303e+02 6.49029e+01 2.13602e-04 DD step 175209999 load imb.: force 22.7% Step Time Lambda 175210000 3504200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07585e+03 1.19148e+04 1.85633e+01 5.20237e+01 -8.94941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36939e+04 -1.48905e+04 -1.23017e+05 3.06918e+04 -9.23255e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 -2.83343e+01 1.91167e-04 DD step 175214999 load imb.: force 21.8% Step Time Lambda 175215000 3504300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23102e+03 1.17200e+04 1.92408e+01 7.01929e+01 -8.95385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38249e+04 -1.50704e+04 -1.23393e+05 3.06121e+04 -9.27813e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 6.77637e+01 1.97646e-04 DD step 175219999 load imb.: force 23.3% Step Time Lambda 175220000 3504400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06747e+03 1.18144e+04 2.04056e+01 6.00873e+01 -8.82387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41665e+04 -1.49365e+04 -1.22379e+05 3.08725e+04 -9.15069e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 3.62949e+01 1.88879e-04 DD step 175224999 load imb.: force 21.3% Step Time Lambda 175225000 3504500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89051e+03 1.19603e+04 1.72158e+01 5.61204e+01 -8.89520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45083e+04 -1.49635e+04 -1.23500e+05 3.02741e+04 -9.32255e+04 Temperature Pressure (bar) Constr. rmsd 2.96508e+02 2.01328e+01 1.91451e-04 DD step 175229999 load imb.: force 20.9% Step Time Lambda 175230000 3504600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13277e+03 1.19408e+04 2.22653e+01 8.79520e+01 -8.92991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46650e+04 -1.50290e+04 -1.23809e+05 3.11063e+04 -9.27030e+04 Temperature Pressure (bar) Constr. rmsd 3.04659e+02 7.79882e+01 1.95272e-04 DD step 175234999 load imb.: force 21.9% Step Time Lambda 175235000 3504700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06550e+03 1.17739e+04 2.34930e+01 5.46717e+01 -8.90617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40231e+04 -1.49731e+04 -1.23140e+05 3.01730e+04 -9.29673e+04 Temperature Pressure (bar) Constr. rmsd 2.95518e+02 1.90403e+02 2.07038e-04 DD step 175239999 load imb.: force 26.6% Step Time Lambda 175240000 3504800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06140e+03 1.18380e+04 1.91883e+01 6.83239e+01 -8.94780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41207e+04 -1.49963e+04 -1.23608e+05 3.09007e+04 -9.27074e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 3.21006e+01 1.85096e-04 DD step 175244999 load imb.: force 19.3% Step Time Lambda 175245000 3504900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95779e+03 1.17866e+04 2.33730e+01 6.80887e+01 -8.95047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37865e+04 -1.49752e+04 -1.23431e+05 3.04809e+04 -9.29496e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 -5.15578e+00 1.85789e-04 DD step 175249999 load imb.: force 21.0% Step Time Lambda 175250000 3505000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97285e+03 1.18674e+04 2.40348e+01 6.16843e+01 -8.91553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39896e+04 -1.50379e+04 -1.23257e+05 3.07874e+04 -9.24695e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 -2.21537e+01 1.94578e-04 DD step 175254999 load imb.: force 21.2% Step Time Lambda 175255000 3505100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03538e+03 1.20067e+04 2.26823e+01 4.83557e+01 -8.95575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43153e+04 -1.50012e+04 -1.23761e+05 3.07166e+04 -9.30444e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 -6.66448e+01 1.97055e-04 DD step 175259999 load imb.: force 23.3% Step Time Lambda 175260000 3505200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02439e+03 1.18365e+04 1.60870e+01 4.92232e+01 -8.91064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43471e+04 -1.50789e+04 -1.23606e+05 3.04540e+04 -9.31522e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 4.20112e+01 1.92523e-04 DD step 175264999 load imb.: force 24.1% Step Time Lambda 175265000 3505300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91197e+03 1.16343e+04 2.04072e+01 5.54367e+01 -8.94002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40663e+04 -1.48558e+04 -1.23700e+05 3.07855e+04 -9.29146e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 -3.93247e+01 1.96246e-04 DD step 175269999 load imb.: force 20.4% Step Time Lambda 175270000 3505400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13532e+03 1.19561e+04 1.96154e+01 6.17401e+01 -8.91560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36529e+04 -1.50341e+04 -1.22670e+05 3.00811e+04 -9.25892e+04 Temperature Pressure (bar) Constr. rmsd 2.94618e+02 -5.53433e+01 2.03059e-04 DD step 175274999 load imb.: force 24.1% Step Time Lambda 175275000 3505500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19048e+03 1.18861e+04 1.43858e+01 6.18663e+01 -8.89874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35366e+04 -1.50166e+04 -1.22388e+05 3.09744e+04 -9.14133e+04 Temperature Pressure (bar) Constr. rmsd 3.03367e+02 1.65743e+02 2.07005e-04 DD step 175279999 load imb.: force 24.0% Step Time Lambda 175280000 3505600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91241e+03 1.19476e+04 2.85396e+01 5.04622e+01 -8.99191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38995e+04 -1.49535e+04 -1.23833e+05 3.08143e+04 -9.30187e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 6.90765e+00 1.96420e-04 DD step 175284999 load imb.: force 23.0% Step Time Lambda 175285000 3505700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06079e+03 1.17750e+04 2.64908e+01 6.58162e+01 -8.87154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43921e+04 -1.50738e+04 -1.23253e+05 3.07760e+04 -9.24772e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -1.66388e+00 1.94963e-04 DD step 175289999 load imb.: force 22.0% Step Time Lambda 175290000 3505800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19787e+03 1.20662e+04 1.54985e+01 6.33313e+01 -8.93132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38446e+04 -1.51845e+04 -1.22999e+05 3.06415e+04 -9.23579e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 -1.61491e+02 2.04579e-04 DD step 175294999 load imb.: force 19.0% Step Time Lambda 175295000 3505900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96972e+03 1.19887e+04 2.79168e+01 4.58921e+01 -8.93330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47332e+04 -1.51769e+04 -1.24211e+05 3.07596e+04 -9.34514e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 -6.53999e+01 1.99071e-04 DD step 175299999 load imb.: force 21.2% Step Time Lambda 175300000 3506000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04319e+03 1.19036e+04 2.43030e+01 4.50643e+01 -8.91574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.48920e+04 -1.22915e+05 3.08039e+04 -9.21115e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 4.85896e+01 2.02228e-04 DD step 175304999 load imb.: force 19.8% Step Time Lambda 175305000 3506100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04905e+03 1.20601e+04 3.04723e+01 7.03295e+01 -8.90703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42941e+04 -1.51041e+04 -1.23259e+05 3.02480e+04 -9.30107e+04 Temperature Pressure (bar) Constr. rmsd 2.96252e+02 -4.45448e+00 1.92335e-04 DD step 175309999 load imb.: force 24.3% Step Time Lambda 175310000 3506200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08928e+03 1.20436e+04 3.34102e+01 5.42538e+01 -8.89047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.50948e+04 -1.23189e+05 3.06715e+04 -9.25171e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 8.02546e+01 2.03641e-04 DD step 175314999 load imb.: force 22.0% Step Time Lambda 175315000 3506300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03738e+03 1.20638e+04 1.52525e+01 5.04264e+01 -8.93704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39805e+04 -1.51961e+04 -1.23380e+05 3.00114e+04 -9.33687e+04 Temperature Pressure (bar) Constr. rmsd 2.93935e+02 -4.80774e+01 1.96785e-04 DD step 175319999 load imb.: force 20.5% Step Time Lambda 175320000 3506400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98839e+03 1.14997e+04 1.74286e+01 4.31836e+01 -8.91744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30486e+04 -1.48562e+04 -1.22530e+05 3.05429e+04 -9.19875e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 -7.93543e+01 2.08122e-04 DD step 175324999 load imb.: force 18.2% Step Time Lambda 175325000 3506500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12900e+03 1.20078e+04 1.13549e+01 8.24499e+01 -8.89746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40830e+04 -1.51409e+04 -1.22968e+05 3.04163e+04 -9.25516e+04 Temperature Pressure (bar) Constr. rmsd 2.97900e+02 5.51033e+01 1.88727e-04 DD step 175329999 load imb.: force 22.9% Step Time Lambda 175330000 3506600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97357e+03 1.18294e+04 2.23154e+01 6.24491e+01 -8.91653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36464e+04 -1.49798e+04 -1.22904e+05 3.04109e+04 -9.24929e+04 Temperature Pressure (bar) Constr. rmsd 2.97847e+02 1.52593e+01 1.84592e-04 DD step 175334999 load imb.: force 20.2% Step Time Lambda 175335000 3506700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18236e+03 1.17499e+04 1.75684e+01 4.77779e+01 -8.93743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39092e+04 -1.50970e+04 -1.23383e+05 3.01044e+04 -9.32785e+04 Temperature Pressure (bar) Constr. rmsd 2.94846e+02 1.36110e+01 1.98882e-04 DD step 175339999 load imb.: force 24.2% Step Time Lambda 175340000 3506800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14703e+03 1.16303e+04 1.00432e+01 5.34413e+01 -8.90163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29669e+04 -1.49331e+04 -1.22075e+05 3.07652e+04 -9.13102e+04 Temperature Pressure (bar) Constr. rmsd 3.01318e+02 -6.76116e+01 1.99578e-04 DD step 175344999 load imb.: force 22.5% Step Time Lambda 175345000 3506900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11962e+03 1.19077e+04 2.41833e+01 5.74566e+01 -9.02341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.50055e+04 -1.24156e+05 3.01297e+04 -9.40265e+04 Temperature Pressure (bar) Constr. rmsd 2.95094e+02 5.25291e+01 2.03499e-04 DD step 175349999 load imb.: force 20.0% Step Time Lambda 175350000 3507000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09281e+03 1.19404e+04 2.01990e+01 5.27983e+01 -8.86759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35686e+04 -1.50857e+04 -1.22224e+05 3.10319e+04 -9.11921e+04 Temperature Pressure (bar) Constr. rmsd 3.03929e+02 -5.54134e+00 1.99086e-04 DD step 175354999 load imb.: force 21.9% Step Time Lambda 175355000 3507100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90980e+03 1.18754e+04 1.62139e+01 5.41543e+01 -8.88008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33953e+04 -1.49313e+04 -1.22272e+05 3.07002e+04 -9.15716e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -9.66293e+01 1.96015e-04 DD step 175359999 load imb.: force 21.4% Step Time Lambda 175360000 3507200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06522e+03 1.18756e+04 1.27093e+01 7.78958e+01 -8.89129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36443e+04 -1.49918e+04 -1.22518e+05 3.10881e+04 -9.14295e+04 Temperature Pressure (bar) Constr. rmsd 3.04480e+02 -1.38320e+01 2.06755e-04 DD step 175364999 load imb.: force 19.6% Step Time Lambda 175365000 3507300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08278e+03 1.18285e+04 2.21247e+01 6.52180e+01 -8.90043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39926e+04 -1.50223e+04 -1.23021e+05 3.03572e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 2.97322e+02 1.51408e+02 1.87489e-04 DD step 175369999 load imb.: force 23.6% Step Time Lambda 175370000 3507400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99827e+03 1.19751e+04 1.55793e+01 5.27093e+01 -8.93880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37117e+04 -1.50982e+04 -1.23156e+05 3.06788e+04 -9.24774e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 -4.61217e+01 1.90142e-04 DD step 175374999 load imb.: force 21.7% Step Time Lambda 175375000 3507500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86894e+03 1.18959e+04 1.27116e+01 5.11197e+01 -8.92383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35695e+04 -1.48756e+04 -1.22855e+05 3.06493e+04 -9.22054e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 2.20165e+01 1.99641e-04 DD step 175379999 load imb.: force 20.1% Step Time Lambda 175380000 3507600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94819e+03 1.19174e+04 1.60774e+01 5.71196e+01 -8.87040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42675e+04 -1.50232e+04 -1.23056e+05 3.07438e+04 -9.23122e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 -3.52406e+01 1.94082e-04 DD step 175384999 load imb.: force 22.3% Step Time Lambda 175385000 3507700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07639e+03 1.20194e+04 3.18391e+01 6.17437e+01 -8.93253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.50763e+04 -1.23381e+05 3.09224e+04 -9.24581e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 1.37007e+02 2.02326e-04 DD step 175389999 load imb.: force 26.1% Step Time Lambda 175390000 3507800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12388e+03 1.18577e+04 9.65854e+00 5.36922e+01 -8.93950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39347e+04 -1.51262e+04 -1.23411e+05 3.09329e+04 -9.24780e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 4.71537e+01 2.03766e-04 DD step 175394999 load imb.: force 17.9% Step Time Lambda 175395000 3507900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00245e+03 1.18875e+04 3.19022e+01 4.38402e+01 -8.94257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36958e+04 -1.49593e+04 -1.23115e+05 3.05402e+04 -9.25749e+04 Temperature Pressure (bar) Constr. rmsd 2.99115e+02 -5.94325e+01 1.99134e-04 DD step 175399999 load imb.: force 23.1% Step Time Lambda 175400000 3508000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28582e+03 1.19051e+04 2.10985e+01 5.62711e+01 -8.95305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44988e+04 -1.51524e+04 -1.23913e+05 3.09840e+04 -9.29295e+04 Temperature Pressure (bar) Constr. rmsd 3.03461e+02 -2.11856e+00 1.91016e-04 DD step 175404999 load imb.: force 24.8% Step Time Lambda 175405000 3508100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06038e+03 1.17765e+04 2.22155e+01 4.97905e+01 -8.89418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42887e+04 -1.49719e+04 -1.23294e+05 3.08294e+04 -9.24642e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 -3.38021e+01 1.85397e-04 DD step 175409999 load imb.: force 21.1% Step Time Lambda 175410000 3508200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96792e+03 1.18720e+04 3.21049e+01 4.66149e+01 -8.99909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37095e+04 -1.49767e+04 -1.23758e+05 3.09913e+04 -9.27672e+04 Temperature Pressure (bar) Constr. rmsd 3.03532e+02 -4.85066e+00 1.89529e-04 DD step 175414999 load imb.: force 21.4% Step Time Lambda 175415000 3508300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06785e+03 1.19457e+04 9.16974e+00 2.73014e+01 -8.96226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38539e+04 -1.50190e+04 -1.23446e+05 3.08446e+04 -9.26010e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -6.68765e+01 2.00338e-04 DD step 175419999 load imb.: force 21.5% Step Time Lambda 175420000 3508400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11542e+03 1.18102e+04 1.48372e+01 5.58067e+01 -8.95772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35504e+04 -1.49735e+04 -1.23105e+05 3.03341e+04 -9.27708e+04 Temperature Pressure (bar) Constr. rmsd 2.97095e+02 5.75467e+01 1.93190e-04 DD step 175424999 load imb.: force 23.6% Step Time Lambda 175425000 3508500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17684e+03 1.16999e+04 1.33359e+01 4.18674e+01 -8.94071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32631e+04 -1.48726e+04 -1.22611e+05 3.04466e+04 -9.21642e+04 Temperature Pressure (bar) Constr. rmsd 2.98197e+02 -1.43906e+01 1.85240e-04 DD step 175429999 load imb.: force 20.1% Step Time Lambda 175430000 3508600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90035e+03 1.18018e+04 2.51215e+01 6.29546e+01 -8.87191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37912e+04 -1.48076e+04 -1.22528e+05 3.11709e+04 -9.13567e+04 Temperature Pressure (bar) Constr. rmsd 3.05291e+02 8.87015e+01 2.03164e-04 DD step 175434999 load imb.: force 24.3% Step Time Lambda 175435000 3508700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07219e+03 1.18251e+04 2.37142e+01 6.70471e+01 -8.95719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40643e+04 -1.50856e+04 -1.23734e+05 3.03070e+04 -9.34267e+04 Temperature Pressure (bar) Constr. rmsd 2.96830e+02 6.39840e+00 1.95158e-04 DD step 175439999 load imb.: force 21.3% Step Time Lambda 175440000 3508800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91418e+03 1.19871e+04 9.65080e+00 6.51622e+01 -8.91510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40885e+04 -1.50472e+04 -1.23311e+05 3.06613e+04 -9.26493e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 -1.20159e+02 1.95830e-04 DD step 175444999 load imb.: force 23.3% Step Time Lambda 175445000 3508900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07326e+03 1.17896e+04 1.44134e+01 4.90300e+01 -8.93664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37961e+04 -1.51375e+04 -1.23374e+05 3.02461e+04 -9.31276e+04 Temperature Pressure (bar) Constr. rmsd 2.96233e+02 -8.66895e+01 1.97260e-04 DD step 175449999 load imb.: force 21.9% Step Time Lambda 175450000 3509000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98208e+03 1.19378e+04 1.19348e+01 6.16418e+01 -8.87713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39717e+04 -1.49000e+04 -1.22650e+05 3.07854e+04 -9.18642e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 5.73818e+01 1.85087e-04 DD step 175454999 load imb.: force 20.6% Step Time Lambda 175455000 3509100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07956e+03 1.19387e+04 1.68350e+01 5.70473e+01 -8.96395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42539e+04 -1.50273e+04 -1.23829e+05 3.04757e+04 -9.33528e+04 Temperature Pressure (bar) Constr. rmsd 2.98483e+02 -1.11820e+01 2.03492e-04 DD step 175459999 load imb.: force 19.3% Step Time Lambda 175460000 3509200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97187e+03 1.20367e+04 1.80340e+01 7.40449e+01 -8.95136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42445e+04 -1.49944e+04 -1.23652e+05 3.03368e+04 -9.33151e+04 Temperature Pressure (bar) Constr. rmsd 2.97122e+02 -1.13393e+01 1.97498e-04 DD step 175464999 load imb.: force 21.1% Step Time Lambda 175465000 3509300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92431e+03 1.21361e+04 2.66641e+01 6.86999e+01 -8.95713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40321e+04 -1.49686e+04 -1.23416e+05 3.02669e+04 -9.31493e+04 Temperature Pressure (bar) Constr. rmsd 2.96437e+02 -1.00772e+02 1.86447e-04 DD step 175469999 load imb.: force 21.7% Step Time Lambda 175470000 3509400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98855e+03 1.19799e+04 1.24937e+01 7.91323e+01 -8.91763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40952e+04 -1.49563e+04 -1.23168e+05 3.05773e+04 -9.25903e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 3.06762e+01 1.97773e-04 DD step 175474999 load imb.: force 19.2% Step Time Lambda 175475000 3509500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10942e+03 1.19426e+04 1.46737e+01 5.97817e+01 -8.89867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39526e+04 -1.50951e+04 -1.22908e+05 3.09976e+04 -9.19102e+04 Temperature Pressure (bar) Constr. rmsd 3.03594e+02 -3.17358e+01 2.02328e-04 DD step 175479999 load imb.: force 22.7% Step Time Lambda 175480000 3509600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85340e+03 1.21972e+04 2.90439e+01 6.86772e+01 -8.82066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40846e+04 -1.50313e+04 -1.22174e+05 3.12104e+04 -9.09637e+04 Temperature Pressure (bar) Constr. rmsd 3.05678e+02 -4.16342e+01 2.01103e-04 DD step 175484999 load imb.: force 20.9% Step Time Lambda 175485000 3509700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10325e+03 1.20546e+04 6.12129e+00 4.40039e+01 -8.89707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41263e+04 -1.51044e+04 -1.22993e+05 3.06387e+04 -9.23547e+04 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 -2.85170e+00 1.93259e-04 DD step 175489999 load imb.: force 21.8% Step Time Lambda 175490000 3509800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00295e+03 1.18699e+04 1.25518e+01 5.16305e+01 -8.97581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39533e+04 -1.50041e+04 -1.23779e+05 3.02600e+04 -9.35185e+04 Temperature Pressure (bar) Constr. rmsd 2.96370e+02 7.95443e+01 1.94659e-04 DD step 175494999 load imb.: force 21.4% Step Time Lambda 175495000 3509900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04286e+03 1.18812e+04 1.96355e+01 5.64675e+01 -8.92369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44103e+04 -1.48983e+04 -1.23545e+05 3.06872e+04 -9.28582e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 -5.84897e+01 1.88921e-04 DD step 175499999 load imb.: force 20.8% Step Time Lambda 175500000 3510000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20964e+03 1.19804e+04 2.27564e+01 4.86979e+01 -9.00712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43717e+04 -1.50151e+04 -1.24196e+05 3.02586e+04 -9.39379e+04 Temperature Pressure (bar) Constr. rmsd 2.96356e+02 4.89286e+01 1.92537e-04 DD step 175504999 load imb.: force 21.2% Step Time Lambda 175505000 3510100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03894e+03 1.18176e+04 2.02508e+01 7.51156e+01 -8.96788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36976e+04 -1.49509e+04 -1.23375e+05 3.04752e+04 -9.29002e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 -2.29641e+01 1.93484e-04 DD step 175509999 load imb.: force 24.3% Step Time Lambda 175510000 3510200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09093e+03 1.18602e+04 1.36173e+01 4.83864e+01 -8.94690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41869e+04 -1.50372e+04 -1.23680e+05 3.06607e+04 -9.30193e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 4.57489e+01 2.09482e-04 DD step 175514999 load imb.: force 24.7% Step Time Lambda 175515000 3510300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90543e+03 1.20131e+04 1.62851e+01 8.49260e+01 -8.91885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.51025e+04 -1.23584e+05 3.05825e+04 -9.30013e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -6.78738e+00 2.00436e-04 DD step 175519999 load imb.: force 20.3% Step Time Lambda 175520000 3510400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89010e+03 1.18270e+04 1.93750e+01 3.37930e+01 -8.94163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42186e+04 -1.50167e+04 -1.23881e+05 3.06975e+04 -9.31838e+04 Temperature Pressure (bar) Constr. rmsd 3.00655e+02 2.11098e+01 2.02845e-04 DD step 175524999 load imb.: force 23.8% Step Time Lambda 175525000 3510500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97375e+03 1.18293e+04 2.39320e+01 4.08017e+01 -8.96183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40606e+04 -1.50396e+04 -1.23851e+05 3.04364e+04 -9.34144e+04 Temperature Pressure (bar) Constr. rmsd 2.98097e+02 1.01976e+02 1.89396e-04 DD step 175529999 load imb.: force 23.4% Step Time Lambda 175530000 3510600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07764e+03 1.16854e+04 1.66140e+01 7.22557e+01 -8.94308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37488e+04 -1.50291e+04 -1.23357e+05 3.03211e+04 -9.30358e+04 Temperature Pressure (bar) Constr. rmsd 2.96968e+02 -8.67720e+00 2.00578e-04 DD step 175534999 load imb.: force 21.7% Step Time Lambda 175535000 3510700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06134e+03 1.20408e+04 8.60387e+00 5.29339e+01 -8.94606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44847e+04 -1.51747e+04 -1.23956e+05 3.02768e+04 -9.36796e+04 Temperature Pressure (bar) Constr. rmsd 2.96534e+02 -3.66446e+00 1.95472e-04 DD step 175539999 load imb.: force 23.1% Step Time Lambda 175540000 3510800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96405e+03 1.20420e+04 7.25883e+00 7.72422e+01 -8.87616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45304e+04 -1.49687e+04 -1.23170e+05 3.01902e+04 -9.29800e+04 Temperature Pressure (bar) Constr. rmsd 2.95686e+02 7.66794e+01 2.03127e-04 DD step 175544999 load imb.: force 20.6% Step Time Lambda 175545000 3510900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11066e+03 1.17758e+04 1.61145e+01 7.61727e+01 -8.92014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41170e+04 -1.49968e+04 -1.23336e+05 3.07966e+04 -9.25398e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 -4.52552e+01 1.94035e-04 DD step 175549999 load imb.: force 20.2% Step Time Lambda 175550000 3511000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09944e+03 1.21040e+04 2.28753e+01 7.30048e+01 -8.93804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46184e+04 -1.52294e+04 -1.23929e+05 3.07860e+04 -9.31429e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 3.62248e+01 2.13604e-04 DD step 175554999 load imb.: force 22.0% Step Time Lambda 175555000 3511100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03478e+03 1.20651e+04 2.85562e+01 6.30792e+01 -8.91950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34626e+04 -1.50531e+04 -1.22519e+05 3.08622e+04 -9.16571e+04 Temperature Pressure (bar) Constr. rmsd 3.02267e+02 1.05945e+01 1.91996e-04 DD step 175559999 load imb.: force 21.0% Step Time Lambda 175560000 3511200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99634e+03 1.18991e+04 2.94966e+01 5.57417e+01 -8.92719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.51494e+04 -1.23819e+05 3.08440e+04 -9.29748e+04 Temperature Pressure (bar) Constr. rmsd 3.02090e+02 5.10732e+01 1.96264e-04 DD step 175564999 load imb.: force 22.2% Step Time Lambda 175565000 3511300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07597e+03 1.20629e+04 1.91509e+01 3.95424e+01 -8.97787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43776e+04 -1.51146e+04 -1.24073e+05 3.05724e+04 -9.35010e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 1.19404e+01 2.06430e-04 DD step 175569999 load imb.: force 21.9% Step Time Lambda 175570000 3511400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08780e+03 1.16787e+04 2.36056e+01 6.70439e+01 -8.93453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32531e+04 -1.49731e+04 -1.22714e+05 3.11970e+04 -9.15172e+04 Temperature Pressure (bar) Constr. rmsd 3.05547e+02 2.56461e+01 1.98963e-04 DD step 175574999 load imb.: force 22.8% Step Time Lambda 175575000 3511500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89385e+03 1.18990e+04 1.91987e+01 6.26750e+01 -8.95603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40040e+04 -1.49741e+04 -1.23664e+05 3.08371e+04 -9.28266e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 6.46744e+01 1.98992e-04 DD step 175579999 load imb.: force 21.9% Step Time Lambda 175580000 3511600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15181e+03 1.20542e+04 7.63277e+00 7.28217e+01 -8.98222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35838e+04 -1.51712e+04 -1.23291e+05 3.09451e+04 -9.23456e+04 Temperature Pressure (bar) Constr. rmsd 3.03080e+02 -4.81514e+01 1.97185e-04 DD step 175584999 load imb.: force 23.0% Step Time Lambda 175585000 3511700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16207e+03 1.17622e+04 2.35402e+01 6.31616e+01 -8.88536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41799e+04 -1.50367e+04 -1.23059e+05 3.11594e+04 -9.18998e+04 Temperature Pressure (bar) Constr. rmsd 3.05178e+02 1.08260e+02 1.96088e-04 DD step 175589999 load imb.: force 20.8% Step Time Lambda 175590000 3511800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95484e+03 1.17961e+04 3.46645e+01 4.77982e+01 -8.96197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37653e+04 -1.49075e+04 -1.23459e+05 3.06181e+04 -9.28410e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 1.21768e+01 1.96452e-04 DD step 175594999 load imb.: force 19.9% Step Time Lambda 175595000 3511900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80465e+03 1.20294e+04 2.01818e+01 5.59899e+01 -8.95161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40216e+04 -1.49154e+04 -1.23543e+05 3.05058e+04 -9.30372e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 1.29853e+01 1.93508e-04 Writing checkpoint, step 175597435 at Tue Apr 7 18:07:38 2015 DD step 175599999 load imb.: force 21.3% Step Time Lambda 175600000 3512000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87029e+03 1.18460e+04 3.29412e+01 6.06664e+01 -8.91928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46214e+04 -1.49982e+04 -1.24003e+05 3.03713e+04 -9.36312e+04 Temperature Pressure (bar) Constr. rmsd 2.97460e+02 4.21704e+01 1.93398e-04 DD step 175604999 load imb.: force 21.8% Step Time Lambda 175605000 3512100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33115e+03 1.14867e+04 1.91005e+01 5.27506e+01 -8.97264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33186e+04 -1.49861e+04 -1.23141e+05 3.02357e+04 -9.29056e+04 Temperature Pressure (bar) Constr. rmsd 2.96132e+02 5.35168e+01 1.94661e-04 DD step 175609999 load imb.: force 20.8% Step Time Lambda 175610000 3512200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21419e+03 1.19663e+04 3.09892e+01 7.95045e+01 -8.96546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43340e+04 -1.49719e+04 -1.23670e+05 3.03946e+04 -9.32750e+04 Temperature Pressure (bar) Constr. rmsd 2.97688e+02 3.44793e+01 1.99147e-04 DD step 175614999 load imb.: force 23.8% Step Time Lambda 175615000 3512300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14548e+03 1.20175e+04 2.09947e+01 4.74653e+01 -8.90980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41394e+04 -1.51234e+04 -1.23129e+05 3.02919e+04 -9.28375e+04 Temperature Pressure (bar) Constr. rmsd 2.96682e+02 3.47005e+01 1.97793e-04 DD step 175619999 load imb.: force 21.2% Step Time Lambda 175620000 3512400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10971e+03 1.16937e+04 2.42456e+01 6.69683e+01 -8.90704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37790e+04 -1.50256e+04 -1.22980e+05 3.03408e+04 -9.26397e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 -3.80743e+01 2.01541e-04 DD step 175624999 load imb.: force 21.9% Step Time Lambda 175625000 3512500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08722e+03 1.19536e+04 1.89645e+01 6.89314e+01 -8.93325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44724e+04 -1.51303e+04 -1.23806e+05 3.02583e+04 -9.35481e+04 Temperature Pressure (bar) Constr. rmsd 2.96353e+02 -2.94730e+01 1.92138e-04 DD step 175629999 load imb.: force 23.8% Step Time Lambda 175630000 3512600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10100e+03 1.18438e+04 2.22039e+01 8.59270e+01 -8.90564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41108e+04 -1.50260e+04 -1.23140e+05 3.06592e+04 -9.24809e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 1.05649e+01 1.85335e-04 DD step 175634999 load imb.: force 22.9% Step Time Lambda 175635000 3512700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96361e+03 1.20493e+04 2.56800e+01 4.77978e+01 -8.88803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45016e+04 -1.50040e+04 -1.23300e+05 3.05411e+04 -9.27584e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 -3.26878e+01 1.94270e-04 DD step 175639999 load imb.: force 20.4% Step Time Lambda 175640000 3512800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94572e+03 1.20503e+04 1.82247e+01 7.28565e+01 -8.89815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43078e+04 -1.51916e+04 -1.23394e+05 3.05416e+04 -9.28524e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 1.06134e+01 1.87940e-04 DD step 175644999 load imb.: force 24.8% Step Time Lambda 175645000 3512900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23901e+03 1.19983e+04 1.19804e+01 6.48733e+01 -8.91040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44494e+04 -1.52301e+04 -1.23469e+05 3.05417e+04 -9.29277e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 -1.89421e-01 1.91732e-04 DD step 175649999 load imb.: force 22.3% Step Time Lambda 175650000 3513000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91265e+03 1.18690e+04 1.59404e+01 5.79809e+01 -8.93321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34247e+04 -1.49834e+04 -1.22885e+05 3.08797e+04 -9.20050e+04 Temperature Pressure (bar) Constr. rmsd 3.02439e+02 -8.77307e+00 1.95375e-04 DD step 175654999 load imb.: force 18.7% Step Time Lambda 175655000 3513100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00823e+03 1.18872e+04 1.54835e+01 8.03640e+01 -8.93091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39661e+04 -1.49607e+04 -1.23245e+05 3.04918e+04 -9.27528e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 1.49256e+01 1.94779e-04 DD step 175659999 load imb.: force 21.5% Step Time Lambda 175660000 3513200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04007e+03 1.19058e+04 3.64055e+01 5.60149e+01 -8.91067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37695e+04 -1.49821e+04 -1.22820e+05 3.05503e+04 -9.22696e+04 Temperature Pressure (bar) Constr. rmsd 2.99213e+02 -4.10130e+01 1.94595e-04 DD step 175664999 load imb.: force 18.9% Step Time Lambda 175665000 3513300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92702e+03 1.19995e+04 3.61655e+01 5.34449e+01 -8.94625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40377e+04 -1.50934e+04 -1.23577e+05 3.06146e+04 -9.29627e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 -2.93332e+01 2.03959e-04 DD step 175669999 load imb.: force 18.7% Step Time Lambda 175670000 3513400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09108e+03 1.20757e+04 2.08544e+01 5.44000e+01 -8.92799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46865e+04 -1.51678e+04 -1.23892e+05 3.08325e+04 -9.30597e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 6.35974e+00 2.01821e-04 DD step 175674999 load imb.: force 19.2% Step Time Lambda 175675000 3513500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01780e+03 1.18954e+04 1.59406e+01 7.11916e+01 -8.94976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37098e+04 -1.51347e+04 -1.23342e+05 3.04151e+04 -9.29267e+04 Temperature Pressure (bar) Constr. rmsd 2.97888e+02 -3.25419e+01 1.92598e-04 DD step 175679999 load imb.: force 21.3% Step Time Lambda 175680000 3513600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12903e+03 1.16859e+04 2.89352e+01 5.19210e+01 -8.93576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37453e+04 -1.51512e+04 -1.23358e+05 3.10680e+04 -9.22903e+04 Temperature Pressure (bar) Constr. rmsd 3.04283e+02 -3.66558e+01 2.02511e-04 DD step 175684999 load imb.: force 19.6% Step Time Lambda 175685000 3513700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28262e+03 1.21465e+04 1.20952e+01 3.58832e+01 -8.94136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42214e+04 -1.51411e+04 -1.23299e+05 3.05592e+04 -9.27398e+04 Temperature Pressure (bar) Constr. rmsd 2.99300e+02 3.54759e+01 1.94154e-04 DD step 175689999 load imb.: force 22.9% Step Time Lambda 175690000 3513800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89085e+03 1.19385e+04 2.80754e+01 5.75546e+01 -8.94192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43555e+04 -1.49917e+04 -1.23851e+05 3.08873e+04 -9.29641e+04 Temperature Pressure (bar) Constr. rmsd 3.02514e+02 2.00223e+01 1.82667e-04 DD step 175694999 load imb.: force 20.5% Step Time Lambda 175695000 3513900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94890e+03 1.18381e+04 2.47647e+01 5.21443e+01 -8.94447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39497e+04 -1.49963e+04 -1.23527e+05 3.08746e+04 -9.26522e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 9.72961e+00 2.06676e-04 DD step 175699999 load imb.: force 23.7% Step Time Lambda 175700000 3514000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95090e+03 1.17448e+04 2.19763e+01 3.87872e+01 -8.95611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34604e+04 -1.49370e+04 -1.23202e+05 3.08473e+04 -9.23547e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 1.71846e+01 1.98393e-04 DD step 175704999 load imb.: force 20.4% Step Time Lambda 175705000 3514100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92383e+03 1.18724e+04 1.49095e+01 5.99194e+01 -8.93636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40970e+04 -1.50061e+04 -1.23596e+05 3.01897e+04 -9.34059e+04 Temperature Pressure (bar) Constr. rmsd 2.95681e+02 9.93105e+00 1.95855e-04 DD step 175709999 load imb.: force 23.0% Step Time Lambda 175710000 3514200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10608e+03 1.20985e+04 1.29222e+01 5.45118e+01 -8.94512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40889e+04 -1.50506e+04 -1.23319e+05 3.06100e+04 -9.27087e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 4.48234e+01 1.93332e-04 DD step 175714999 load imb.: force 20.7% Step Time Lambda 175715000 3514300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00336e+03 1.16909e+04 1.65678e+01 8.09475e+01 -8.94641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37086e+04 -1.49764e+04 -1.23357e+05 3.03708e+04 -9.29865e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 7.35282e+01 1.93462e-04 DD step 175719999 load imb.: force 22.1% Step Time Lambda 175720000 3514400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17657e+03 1.17055e+04 1.75969e+01 5.13888e+01 -8.89780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33881e+04 -1.49952e+04 -1.22410e+05 3.05257e+04 -9.18845e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 -5.04207e+01 2.05269e-04 DD step 175724999 load imb.: force 21.5% Step Time Lambda 175725000 3514500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20687e+03 1.18636e+04 3.05394e+01 4.88877e+01 -8.95194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45584e+04 -1.51583e+04 -1.24086e+05 3.14114e+04 -9.26747e+04 Temperature Pressure (bar) Constr. rmsd 3.07647e+02 1.34697e+01 1.89407e-04 DD step 175729999 load imb.: force 21.6% Step Time Lambda 175730000 3514600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85204e+03 1.19968e+04 1.60053e+01 7.20367e+01 -8.89254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31013e+04 -1.49442e+04 -1.22034e+05 3.05681e+04 -9.14659e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 5.41750e+00 1.89046e-04 DD step 175734999 load imb.: force 23.9% Step Time Lambda 175735000 3514700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08487e+03 1.18207e+04 2.17310e+01 4.78643e+01 -8.90223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37336e+04 -1.48822e+04 -1.22663e+05 3.05821e+04 -9.20809e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -4.37807e+01 2.04288e-04 DD step 175739999 load imb.: force 20.8% Step Time Lambda 175740000 3514800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02057e+03 1.19791e+04 1.85936e+01 8.03406e+01 -8.96367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44987e+04 -1.50573e+04 -1.24094e+05 3.08190e+04 -9.32750e+04 Temperature Pressure (bar) Constr. rmsd 3.01845e+02 -8.68605e+01 1.97778e-04 DD step 175744999 load imb.: force 23.3% Step Time Lambda 175745000 3514900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10438e+03 1.18636e+04 2.10000e+01 5.15653e+01 -8.95505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40250e+04 -1.49475e+04 -1.23482e+05 3.07505e+04 -9.27319e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 3.53299e+01 2.02412e-04 DD step 175749999 load imb.: force 20.9% Step Time Lambda 175750000 3515000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98458e+03 1.18195e+04 2.04752e+01 5.86077e+01 -8.92824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39946e+04 -1.49885e+04 -1.23382e+05 3.03193e+04 -9.30631e+04 Temperature Pressure (bar) Constr. rmsd 2.96950e+02 -7.60330e+00 1.92713e-04 DD step 175754999 load imb.: force 22.9% Step Time Lambda 175755000 3515100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19773e+03 1.17553e+04 2.56823e+01 6.81562e+01 -8.89823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34798e+04 -1.49472e+04 -1.22362e+05 3.08905e+04 -9.14719e+04 Temperature Pressure (bar) Constr. rmsd 3.02545e+02 2.94333e+01 1.89126e-04 DD step 175759999 load imb.: force 21.4% Step Time Lambda 175760000 3515200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00807e+03 1.18050e+04 1.43743e+01 5.84165e+01 -8.97312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28155e+04 -1.48806e+04 -1.22541e+05 3.07779e+04 -9.17636e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 -8.57839e+01 1.97384e-04 DD step 175764999 load imb.: force 19.9% Step Time Lambda 175765000 3515300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08603e+03 1.18704e+04 1.79543e+01 4.84594e+01 -8.93087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40404e+04 -1.49575e+04 -1.23284e+05 3.06441e+04 -9.26396e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -2.50750e+01 2.10015e-04 DD step 175769999 load imb.: force 23.2% Step Time Lambda 175770000 3515400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03822e+03 1.16777e+04 1.86790e+01 4.99851e+01 -8.94035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34069e+04 -1.49289e+04 -1.22955e+05 3.09974e+04 -9.19574e+04 Temperature Pressure (bar) Constr. rmsd 3.03591e+02 1.46227e+01 2.08657e-04 DD step 175774999 load imb.: force 22.1% Step Time Lambda 175775000 3515500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06724e+03 1.18061e+04 1.04765e+01 7.19268e+01 -8.92745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31851e+04 -1.49120e+04 -1.22416e+05 3.03162e+04 -9.20997e+04 Temperature Pressure (bar) Constr. rmsd 2.96920e+02 -1.29689e+00 1.98195e-04 DD step 175779999 load imb.: force 22.1% Step Time Lambda 175780000 3515600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87256e+03 1.19862e+04 7.80990e+00 5.75764e+01 -8.87012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41444e+04 -1.50800e+04 -1.23001e+05 3.03763e+04 -9.26251e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 -4.89061e-01 1.87493e-04 DD step 175784999 load imb.: force 21.0% Step Time Lambda 175785000 3515700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04646e+03 1.19803e+04 2.17288e+01 5.20159e+01 -8.90958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46494e+04 -1.50365e+04 -1.23681e+05 3.05999e+04 -9.30812e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 3.05008e+01 2.07900e-04 DD step 175789999 load imb.: force 20.1% Step Time Lambda 175790000 3515800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96794e+03 1.19416e+04 9.33118e+00 5.82036e+01 -8.95774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44806e+04 -1.50470e+04 -1.24128e+05 3.05687e+04 -9.35591e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 5.49944e+01 1.99943e-04 DD step 175794999 load imb.: force 27.2% Step Time Lambda 175795000 3515900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01834e+03 1.18903e+04 1.29307e+01 7.83627e+01 -8.90312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45081e+04 -1.50174e+04 -1.23557e+05 3.06639e+04 -9.28928e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 6.33852e+01 1.92991e-04 DD step 175799999 load imb.: force 23.1% Step Time Lambda 175800000 3516000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97098e+03 1.18315e+04 8.88000e+00 4.50213e+01 -8.93843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38931e+04 -1.50688e+04 -1.23490e+05 3.10175e+04 -9.24723e+04 Temperature Pressure (bar) Constr. rmsd 3.03789e+02 -1.42779e+02 1.94010e-04 DD step 175804999 load imb.: force 27.6% Step Time Lambda 175805000 3516100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04868e+03 1.20297e+04 3.20312e+01 5.11305e+01 -8.88977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43821e+04 -1.51028e+04 -1.23221e+05 3.09634e+04 -9.22577e+04 Temperature Pressure (bar) Constr. rmsd 3.03259e+02 4.85433e+01 1.93089e-04 DD step 175809999 load imb.: force 21.2% Step Time Lambda 175810000 3516200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91285e+03 1.19098e+04 8.25110e+00 5.95009e+01 -8.97247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34331e+04 -1.50343e+04 -1.23302e+05 3.02782e+04 -9.30234e+04 Temperature Pressure (bar) Constr. rmsd 2.96548e+02 -4.69034e+01 1.90357e-04 DD step 175814999 load imb.: force 23.0% Step Time Lambda 175815000 3516300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17442e+03 1.19798e+04 1.42112e+01 7.94724e+01 -8.95221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46438e+04 -1.50800e+04 -1.23998e+05 3.05047e+04 -9.34932e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -3.36664e+01 2.00719e-04 DD step 175819999 load imb.: force 24.2% Step Time Lambda 175820000 3516400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04594e+03 1.18614e+04 1.02233e+01 6.81206e+01 -8.90475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39706e+04 -1.51061e+04 -1.23139e+05 3.07587e+04 -9.23799e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 9.07619e+01 1.93195e-04 DD step 175824999 load imb.: force 20.4% Step Time Lambda 175825000 3516500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12119e+03 1.17394e+04 2.69621e+01 7.77206e+01 -8.95515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35999e+04 -1.49559e+04 -1.23142e+05 3.06236e+04 -9.25184e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 -2.95627e+01 1.93593e-04 DD step 175829999 load imb.: force 19.9% Step Time Lambda 175830000 3516600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91766e+03 1.18137e+04 1.67085e+01 4.62849e+01 -8.99527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36713e+04 -1.48369e+04 -1.23667e+05 3.06346e+04 -9.30320e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -5.56008e+01 1.87373e-04 DD step 175834999 load imb.: force 20.5% Step Time Lambda 175835000 3516700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06643e+03 1.22009e+04 1.08503e+01 6.55920e+01 -8.93845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43689e+04 -1.49489e+04 -1.23358e+05 3.06436e+04 -9.27148e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 -6.19957e+01 1.95138e-04 DD step 175839999 load imb.: force 19.6% Step Time Lambda 175840000 3516800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14526e+03 1.23181e+04 8.95750e+00 4.68868e+01 -8.91790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44738e+04 -1.52439e+04 -1.23377e+05 3.07080e+04 -9.26695e+04 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 -6.95121e+01 1.96337e-04 DD step 175844999 load imb.: force 22.3% Step Time Lambda 175845000 3516900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00492e+03 1.20888e+04 1.31049e+01 6.06727e+01 -8.83654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47323e+04 -1.51671e+04 -1.23097e+05 3.06857e+04 -9.24116e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 -2.44170e+01 2.06223e-04 DD step 175849999 load imb.: force 22.3% Step Time Lambda 175850000 3517000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06972e+03 1.20273e+04 3.00723e+01 4.25952e+01 -8.89456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34339e+04 -1.50350e+04 -1.22245e+05 3.06973e+04 -9.15476e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 -4.27649e+01 2.04855e-04 DD step 175854999 load imb.: force 24.2% Step Time Lambda 175855000 3517100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00862e+03 1.19709e+04 6.11696e+00 6.33723e+01 -8.99056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39859e+04 -1.51608e+04 -1.24003e+05 3.05109e+04 -9.34924e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -3.65423e+00 1.98222e-04 DD step 175859999 load imb.: force 19.3% Step Time Lambda 175860000 3517200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21480e+03 1.19411e+04 1.93834e+01 6.31504e+01 -8.93313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36712e+04 -1.50361e+04 -1.22800e+05 3.09663e+04 -9.18339e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 -1.11596e+02 1.93693e-04 DD step 175864999 load imb.: force 22.7% Step Time Lambda 175865000 3517300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10274e+03 1.16113e+04 2.57520e+01 5.72639e+01 -8.89576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35010e+04 -1.48241e+04 -1.22486e+05 3.05275e+04 -9.19581e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 -2.42333e+01 1.81606e-04 DD step 175869999 load imb.: force 21.6% Step Time Lambda 175870000 3517400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94526e+03 1.18976e+04 1.41676e+01 6.02628e+01 -8.87876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41453e+04 -1.48404e+04 -1.22856e+05 3.02051e+04 -9.26510e+04 Temperature Pressure (bar) Constr. rmsd 2.95832e+02 -5.73417e+01 1.95165e-04 DD step 175874999 load imb.: force 21.0% Step Time Lambda 175875000 3517500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11444e+03 1.17501e+04 1.77311e+01 4.41786e+01 -8.97808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30946e+04 -1.50571e+04 -1.23006e+05 3.04447e+04 -9.25614e+04 Temperature Pressure (bar) Constr. rmsd 2.98179e+02 -7.62887e+01 2.06606e-04 DD step 175879999 load imb.: force 19.1% Step Time Lambda 175880000 3517600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08785e+03 1.19256e+04 2.46325e+01 9.58706e+01 -8.94854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39629e+04 -1.50596e+04 -1.23374e+05 3.03820e+04 -9.29921e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 5.15027e+01 1.93794e-04 DD step 175884999 load imb.: force 20.1% Step Time Lambda 175885000 3517700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92366e+03 1.20296e+04 1.82508e+01 5.88989e+01 -8.93891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42682e+04 -1.49686e+04 -1.23595e+05 3.06720e+04 -9.29235e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 3.02430e+01 2.01564e-04 DD step 175889999 load imb.: force 26.0% Step Time Lambda 175890000 3517800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95072e+03 1.19479e+04 3.24127e+01 6.88560e+01 -8.88901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38332e+04 -1.49259e+04 -1.22649e+05 3.03680e+04 -9.22812e+04 Temperature Pressure (bar) Constr. rmsd 2.97428e+02 6.06705e+01 1.96395e-04 DD step 175894999 load imb.: force 19.4% Step Time Lambda 175895000 3517900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11602e+03 1.18862e+04 1.87998e+01 6.38847e+01 -8.92880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42757e+04 -1.50131e+04 -1.23492e+05 3.04351e+04 -9.30568e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 -1.22965e+02 1.97279e-04 DD step 175899999 load imb.: force 24.2% Step Time Lambda 175900000 3518000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11408e+03 1.21381e+04 2.11701e+01 4.88627e+01 -8.90359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41767e+04 -1.51447e+04 -1.23035e+05 3.05013e+04 -9.25337e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 -1.45232e+02 1.95840e-04 DD step 175904999 load imb.: force 24.1% Step Time Lambda 175905000 3518100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06327e+03 1.18446e+04 3.90058e+01 7.48606e+01 -8.96663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38130e+04 -1.49880e+04 -1.23446e+05 3.06109e+04 -9.28347e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 9.58162e+01 1.99861e-04 DD step 175909999 load imb.: force 21.0% Step Time Lambda 175910000 3518200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00271e+03 1.19207e+04 1.53367e+01 9.39436e+01 -8.94935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39436e+04 -1.51178e+04 -1.23522e+05 3.07692e+04 -9.27531e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 2.37601e+01 1.92839e-04 DD step 175914999 load imb.: force 21.4% Step Time Lambda 175915000 3518300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08401e+03 1.18474e+04 1.69855e+01 4.54068e+01 -8.91497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38992e+04 -1.49984e+04 -1.23054e+05 3.08079e+04 -9.22456e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 -3.40907e+01 2.01737e-04 DD step 175919999 load imb.: force 20.6% Step Time Lambda 175920000 3518400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05029e+03 1.16670e+04 1.66546e+01 5.68867e+01 -8.94549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35092e+04 -1.49179e+04 -1.23091e+05 3.07567e+04 -9.23344e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -2.28445e+01 2.05127e-04 DD step 175924999 load imb.: force 22.4% Step Time Lambda 175925000 3518500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83080e+03 1.17154e+04 1.78046e+01 7.01606e+01 -8.97077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32469e+04 -1.48402e+04 -1.23161e+05 3.06013e+04 -9.25595e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 -9.52589e+01 1.92198e-04 DD step 175929999 load imb.: force 20.3% Step Time Lambda 175930000 3518600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04772e+03 1.17993e+04 3.54432e+01 6.97967e+01 -8.91752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38014e+04 -1.50040e+04 -1.23028e+05 3.02183e+04 -9.28101e+04 Temperature Pressure (bar) Constr. rmsd 2.95961e+02 -3.13356e+01 1.92495e-04 DD step 175934999 load imb.: force 23.7% Step Time Lambda 175935000 3518700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98286e+03 1.18569e+04 1.97426e+01 5.28510e+01 -8.97312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39270e+04 -1.50429e+04 -1.23789e+05 3.09952e+04 -9.27935e+04 Temperature Pressure (bar) Constr. rmsd 3.03570e+02 4.72981e+01 1.90447e-04 DD step 175939999 load imb.: force 21.4% Step Time Lambda 175940000 3518800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22233e+03 1.19073e+04 1.67492e+01 6.10200e+01 -8.90325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35658e+04 -1.50850e+04 -1.22476e+05 3.05764e+04 -9.18995e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 2.48962e+01 2.02091e-04 DD step 175944999 load imb.: force 23.0% Step Time Lambda 175945000 3518900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06449e+03 1.19677e+04 2.27516e+01 6.51118e+01 -8.91188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43488e+04 -1.50418e+04 -1.23389e+05 3.04814e+04 -9.29080e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 -9.30176e+01 1.93635e-04 DD step 175949999 load imb.: force 20.4% Step Time Lambda 175950000 3519000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87280e+03 1.16959e+04 1.32604e+01 5.77745e+01 -8.93199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39833e+04 -1.48397e+04 -1.23503e+05 3.04436e+04 -9.30595e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 7.00697e+01 2.01396e-04 DD step 175954999 load imb.: force 19.5% Step Time Lambda 175955000 3519100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19519e+03 1.17010e+04 2.18450e+01 4.94226e+01 -8.97143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33913e+04 -1.50700e+04 -1.23208e+05 3.09512e+04 -9.22569e+04 Temperature Pressure (bar) Constr. rmsd 3.03139e+02 4.14863e+01 1.97417e-04 DD step 175959999 load imb.: force 19.6% Step Time Lambda 175960000 3519200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10105e+03 1.18130e+04 1.49254e+01 8.03123e+01 -8.90394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33832e+04 -1.49102e+04 -1.22324e+05 3.07189e+04 -9.16047e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 -9.06367e+01 1.88953e-04 DD step 175964999 load imb.: force 21.2% Step Time Lambda 175965000 3519300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07730e+03 1.16788e+04 1.01174e+01 5.88573e+01 -8.96554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37021e+04 -1.49253e+04 -1.23458e+05 3.05747e+04 -9.28831e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 -2.24867e+01 2.11272e-04 DD step 175969999 load imb.: force 21.8% Step Time Lambda 175970000 3519400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12008e+03 1.19422e+04 1.76430e+01 6.22125e+01 -8.88701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43591e+04 -1.51766e+04 -1.23264e+05 3.06299e+04 -9.26337e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 -4.17268e+01 1.90262e-04 DD step 175974999 load imb.: force 18.8% Step Time Lambda 175975000 3519500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05159e+03 1.18115e+04 9.53455e+00 6.59431e+01 -8.91795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40507e+04 -1.50423e+04 -1.23334e+05 3.05969e+04 -9.27370e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 1.00160e+01 2.01906e-04 DD step 175979999 load imb.: force 23.6% Step Time Lambda 175980000 3519600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88002e+03 1.19362e+04 2.88044e+01 8.11995e+01 -8.92752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39770e+04 -1.49999e+04 -1.23326e+05 3.07087e+04 -9.26172e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -4.36152e+00 2.03469e-04 DD step 175984999 load imb.: force 21.7% Step Time Lambda 175985000 3519700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89863e+03 1.19678e+04 2.86537e+01 5.68078e+01 -8.95259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41410e+04 -1.51088e+04 -1.23824e+05 3.05938e+04 -9.32300e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 1.43605e+02 2.01523e-04 DD step 175989999 load imb.: force 23.1% Step Time Lambda 175990000 3519800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06835e+03 1.19797e+04 9.51222e+00 5.47672e+01 -8.95627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39776e+04 -1.49292e+04 -1.23357e+05 3.03709e+04 -9.29862e+04 Temperature Pressure (bar) Constr. rmsd 2.97456e+02 -6.79028e+00 1.91439e-04 DD step 175994999 load imb.: force 21.4% Step Time Lambda 175995000 3519900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89804e+03 1.20436e+04 1.85378e+01 3.88816e+01 -8.91419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35135e+04 -1.50235e+04 -1.22680e+05 3.07791e+04 -9.19008e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 -1.11847e+01 2.00517e-04 DD step 175999999 load imb.: force 21.0% Step Time Lambda 176000000 3520000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06857e+03 1.20635e+04 2.32185e+01 4.41856e+01 -8.91211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40928e+04 -1.50056e+04 -1.23020e+05 3.04468e+04 -9.25732e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 1.31375e+01 1.93187e-04 DD step 176004999 load imb.: force 19.7% Step Time Lambda 176005000 3520100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10116e+03 1.21160e+04 1.85423e+01 8.62573e+01 -8.94489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42364e+04 -1.50845e+04 -1.23448e+05 3.09493e+04 -9.24985e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 -5.88385e+01 1.93041e-04 DD step 176009999 load imb.: force 21.8% Step Time Lambda 176010000 3520200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03203e+03 1.19387e+04 1.93476e+01 5.66409e+01 -8.93784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41185e+04 -1.51097e+04 -1.23560e+05 3.02172e+04 -9.33426e+04 Temperature Pressure (bar) Constr. rmsd 2.95951e+02 1.41311e+01 1.91851e-04 DD step 176014999 load imb.: force 19.9% Step Time Lambda 176015000 3520300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11296e+03 1.19921e+04 1.96307e+01 5.80088e+01 -8.89910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39222e+04 -1.51442e+04 -1.22875e+05 3.06122e+04 -9.22625e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 1.20388e+00 1.96901e-04 DD step 176019999 load imb.: force 23.0% Step Time Lambda 176020000 3520400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04220e+03 1.19701e+04 9.32693e+00 5.67569e+01 -8.90117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48018e+04 -1.50526e+04 -1.23788e+05 3.07865e+04 -9.30012e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 2.35407e+01 1.86183e-04 DD step 176024999 load imb.: force 21.3% Step Time Lambda 176025000 3520500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96115e+03 1.18960e+04 1.21172e+01 5.29186e+01 -8.94849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38899e+04 -1.49793e+04 -1.23432e+05 3.05669e+04 -9.28651e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 1.38858e+01 1.96195e-04 DD step 176029999 load imb.: force 21.0% Step Time Lambda 176030000 3520600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03136e+03 1.19294e+04 2.15527e+01 4.89837e+01 -8.91809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46613e+04 -1.50896e+04 -1.23901e+05 3.06959e+04 -9.32046e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 2.74473e+01 1.86839e-04 DD step 176034999 load imb.: force 23.3% Step Time Lambda 176035000 3520700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14145e+03 1.21208e+04 9.90126e+00 5.43491e+01 -8.84991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46028e+04 -1.52596e+04 -1.23035e+05 3.04944e+04 -9.25407e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -2.27906e+00 1.94424e-04 DD step 176039999 load imb.: force 22.0% Step Time Lambda 176040000 3520800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12161e+03 1.17118e+04 1.19620e+01 6.52712e+01 -8.86454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38856e+04 -1.49708e+04 -1.22591e+05 3.06582e+04 -9.19330e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 5.44365e+01 2.10800e-04 DD step 176044999 load imb.: force 22.3% Step Time Lambda 176045000 3520900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99309e+03 1.20186e+04 1.89944e+01 6.71942e+01 -8.91497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41474e+04 -1.51482e+04 -1.23347e+05 3.05043e+04 -9.28431e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 5.00013e+01 1.87386e-04 DD step 176049999 load imb.: force 21.4% Step Time Lambda 176050000 3521000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92629e+03 1.19922e+04 2.63581e+01 5.79211e+01 -8.93711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39100e+04 -1.50304e+04 -1.23309e+05 3.07228e+04 -9.25860e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 5.95643e+00 1.89148e-04 DD step 176054999 load imb.: force 21.8% Step Time Lambda 176055000 3521100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81181e+03 1.18801e+04 1.33908e+01 4.00813e+01 -8.94417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45007e+04 -1.50195e+04 -1.24217e+05 3.08758e+04 -9.33408e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 9.17729e+01 2.02844e-04 Writing checkpoint, step 176055550 at Tue Apr 7 18:22:38 2015 DD step 176059999 load imb.: force 20.6% Step Time Lambda 176060000 3521200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12540e+03 1.18527e+04 2.86969e+01 5.97557e+01 -8.92217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39606e+04 -1.49785e+04 -1.23094e+05 3.00724e+04 -9.30219e+04 Temperature Pressure (bar) Constr. rmsd 2.94532e+02 -5.51467e+01 1.94493e-04 DD step 176064999 load imb.: force 21.4% Step Time Lambda 176065000 3521300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84954e+03 1.18585e+04 1.19096e+01 4.28071e+01 -8.92027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42116e+04 -1.49787e+04 -1.23630e+05 3.06188e+04 -9.30114e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 -7.23464e+01 1.97755e-04 DD step 176069999 load imb.: force 22.3% Step Time Lambda 176070000 3521400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14747e+03 1.20501e+04 1.95700e+01 5.07073e+01 -8.92936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46205e+04 -1.52015e+04 -1.23848e+05 3.05332e+04 -9.33145e+04 Temperature Pressure (bar) Constr. rmsd 2.99046e+02 4.20154e+01 1.94285e-04 DD step 176074999 load imb.: force 22.7% Step Time Lambda 176075000 3521500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04767e+03 1.16321e+04 1.94049e+01 6.95398e+01 -8.92084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35454e+04 -1.50521e+04 -1.23037e+05 3.05174e+04 -9.25197e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 4.98422e+01 1.94948e-04 DD step 176079999 load imb.: force 20.2% Step Time Lambda 176080000 3521600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06506e+03 1.19977e+04 1.59079e+01 6.11858e+01 -8.91003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44238e+04 -1.50591e+04 -1.23443e+05 3.08408e+04 -9.26026e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 4.65355e+01 2.06510e-04 DD step 176084999 load imb.: force 24.2% Step Time Lambda 176085000 3521700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08508e+03 1.18404e+04 1.77785e+01 7.45637e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39132e+04 -1.49329e+04 -1.23153e+05 3.06941e+04 -9.24584e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 6.74432e+01 2.06671e-04 DD step 176089999 load imb.: force 23.1% Step Time Lambda 176090000 3521800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98899e+03 1.18712e+04 2.40535e+01 8.00723e+01 -8.95040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43937e+04 -1.49583e+04 -1.23892e+05 3.01871e+04 -9.37046e+04 Temperature Pressure (bar) Constr. rmsd 2.95655e+02 4.23139e+00 1.88496e-04 DD step 176094999 load imb.: force 22.8% Step Time Lambda 176095000 3521900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13321e+03 1.17535e+04 4.49390e+01 6.06080e+01 -8.86805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32553e+04 -1.49237e+04 -1.21867e+05 3.08964e+04 -9.09708e+04 Temperature Pressure (bar) Constr. rmsd 3.02603e+02 -9.55768e+01 1.99641e-04 DD step 176099999 load imb.: force 23.4% Step Time Lambda 176100000 3522000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91771e+03 1.18706e+04 3.04900e+01 7.62350e+01 -8.90557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36888e+04 -1.48798e+04 -1.22729e+05 3.06852e+04 -9.20440e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 -1.17148e+02 1.89291e-04 DD step 176104999 load imb.: force 20.6% Step Time Lambda 176105000 3522100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11979e+03 1.19814e+04 3.83045e+01 5.63619e+01 -8.93935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42740e+04 -1.51520e+04 -1.23624e+05 3.06012e+04 -9.30224e+04 Temperature Pressure (bar) Constr. rmsd 2.99712e+02 -3.51281e+01 1.99075e-04 DD step 176109999 load imb.: force 21.7% Step Time Lambda 176110000 3522200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11056e+03 1.17393e+04 1.24911e+01 5.97973e+01 -8.92271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37729e+04 -1.50144e+04 -1.23092e+05 3.06278e+04 -9.24646e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 4.30973e+01 1.96753e-04 DD step 176114999 load imb.: force 22.3% Step Time Lambda 176115000 3522300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99924e+03 1.21360e+04 1.77260e+01 6.11117e+01 -8.90495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40360e+04 -1.52121e+04 -1.23084e+05 3.07272e+04 -9.23565e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 -3.98146e+00 1.94017e-04 DD step 176119999 load imb.: force 23.6% Step Time Lambda 176120000 3522400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12418e+03 1.18568e+04 2.15450e+01 4.71356e+01 -8.89768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40195e+04 -1.51042e+04 -1.23051e+05 3.08627e+04 -9.21882e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 7.23560e+01 1.98450e-04 DD step 176124999 load imb.: force 22.0% Step Time Lambda 176125000 3522500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11064e+03 1.15500e+04 1.80894e+01 6.34742e+01 -8.95069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33943e+04 -1.47640e+04 -1.22923e+05 3.09704e+04 -9.19525e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 6.28900e+01 1.87113e-04 DD step 176129999 load imb.: force 20.2% Step Time Lambda 176130000 3522600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04704e+03 1.21138e+04 1.57090e+01 8.00692e+01 -8.93618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39692e+04 -1.51719e+04 -1.23246e+05 3.06351e+04 -9.26112e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 -1.07331e+02 1.90266e-04 DD step 176134999 load imb.: force 20.5% Step Time Lambda 176135000 3522700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92227e+03 1.19326e+04 2.12688e+01 8.45730e+01 -8.86545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43107e+04 -1.50759e+04 -1.23080e+05 3.03032e+04 -9.27772e+04 Temperature Pressure (bar) Constr. rmsd 2.96792e+02 -4.20413e+01 1.99856e-04 DD step 176139999 load imb.: force 20.5% Step Time Lambda 176140000 3522800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07018e+03 1.18958e+04 1.83197e+01 5.36396e+01 -8.89779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32351e+04 -1.50469e+04 -1.22222e+05 3.08947e+04 -9.13272e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 4.17919e+01 1.94311e-04 DD step 176144999 load imb.: force 23.2% Step Time Lambda 176145000 3522900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93036e+03 1.19121e+04 1.16658e+01 5.73436e+01 -8.90577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36052e+04 -1.49583e+04 -1.22710e+05 3.06532e+04 -9.20566e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -2.09034e+01 1.89915e-04 DD step 176149999 load imb.: force 22.3% Step Time Lambda 176150000 3523000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78048e+03 1.19015e+04 1.83136e+01 4.29162e+01 -8.95350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40844e+04 -1.48581e+04 -1.23734e+05 3.02335e+04 -9.35008e+04 Temperature Pressure (bar) Constr. rmsd 2.96110e+02 -1.34371e+02 1.95853e-04 DD step 176154999 load imb.: force 22.0% Step Time Lambda 176155000 3523100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02398e+03 1.18740e+04 1.99057e+01 5.16156e+01 -8.93582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35442e+04 -1.50684e+04 -1.23001e+05 3.09379e+04 -9.20634e+04 Temperature Pressure (bar) Constr. rmsd 3.03009e+02 -2.39452e+01 2.12216e-04 DD step 176159999 load imb.: force 23.0% Step Time Lambda 176160000 3523200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00215e+03 1.18942e+04 2.34533e+01 6.20953e+01 -8.89584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37607e+04 -1.49778e+04 -1.22715e+05 3.10015e+04 -9.17135e+04 Temperature Pressure (bar) Constr. rmsd 3.03632e+02 7.94905e+01 1.88522e-04 DD step 176164999 load imb.: force 21.1% Step Time Lambda 176165000 3523300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07806e+03 1.20058e+04 1.28651e+01 5.35614e+01 -8.88163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37345e+04 -1.50972e+04 -1.22498e+05 3.09290e+04 -9.15687e+04 Temperature Pressure (bar) Constr. rmsd 3.02922e+02 -7.26621e+01 2.03022e-04 DD step 176169999 load imb.: force 22.8% Step Time Lambda 176170000 3523400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16878e+03 1.19275e+04 1.71898e+01 7.68488e+01 -8.91797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31143e+04 -1.51579e+04 -1.22262e+05 3.04038e+04 -9.18578e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 6.37298e+00 1.97854e-04 DD step 176174999 load imb.: force 20.9% Step Time Lambda 176175000 3523500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21132e+03 1.22397e+04 2.09103e+01 5.07258e+01 -8.91486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44929e+04 -1.52267e+04 -1.23345e+05 3.07324e+04 -9.26131e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 -1.00654e+01 1.91601e-04 DD step 176179999 load imb.: force 22.1% Step Time Lambda 176180000 3523600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05154e+03 1.18926e+04 2.86894e+01 3.99527e+01 -8.95258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34797e+04 -1.50122e+04 -1.23005e+05 3.05955e+04 -9.24094e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 -9.74958e+01 1.85995e-04 DD step 176184999 load imb.: force 20.0% Step Time Lambda 176185000 3523700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27135e+03 1.18834e+04 1.08196e+01 6.74579e+01 -8.89347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43600e+04 -1.50472e+04 -1.23109e+05 3.03749e+04 -9.27340e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 -8.05475e+01 1.97717e-04 DD step 176189999 load imb.: force 19.3% Step Time Lambda 176190000 3523800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09405e+03 1.18182e+04 1.86669e+01 6.00238e+01 -8.94095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43810e+04 -1.50283e+04 -1.23828e+05 3.00374e+04 -9.37905e+04 Temperature Pressure (bar) Constr. rmsd 2.94190e+02 1.25836e+01 1.88182e-04 DD step 176194999 load imb.: force 23.7% Step Time Lambda 176195000 3523900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09553e+03 1.21240e+04 1.68292e+01 6.16486e+01 -8.86955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45782e+04 -1.50753e+04 -1.23051e+05 3.03463e+04 -9.27046e+04 Temperature Pressure (bar) Constr. rmsd 2.97215e+02 1.21988e+02 1.97490e-04 DD step 176199999 load imb.: force 21.5% Step Time Lambda 176200000 3524000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16245e+03 1.19020e+04 2.50276e+01 4.83265e+01 -8.85572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42691e+04 -1.50418e+04 -1.22730e+05 3.07820e+04 -9.19484e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 6.67377e+01 2.04285e-04 DD step 176204999 load imb.: force 23.8% Step Time Lambda 176205000 3524100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02395e+03 1.18129e+04 1.61515e+01 7.20197e+01 -8.84622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.51554e+04 -1.22885e+05 3.06180e+04 -9.22671e+04 Temperature Pressure (bar) Constr. rmsd 2.99876e+02 -2.28398e+01 2.00911e-04 DD step 176209999 load imb.: force 20.9% Step Time Lambda 176210000 3524200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23888e+03 1.18181e+04 1.64077e+01 6.51338e+01 -8.89407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41135e+04 -1.50739e+04 -1.22990e+05 3.04138e+04 -9.25758e+04 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 5.59550e+01 1.97791e-04 DD step 176214999 load imb.: force 22.8% Step Time Lambda 176215000 3524300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08054e+03 1.18216e+04 2.42211e+01 5.26831e+01 -8.93765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36904e+04 -1.51000e+04 -1.23188e+05 3.12299e+04 -9.19581e+04 Temperature Pressure (bar) Constr. rmsd 3.05869e+02 5.70164e+01 1.98985e-04 DD step 176219999 load imb.: force 23.5% Step Time Lambda 176220000 3524400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99790e+03 1.19733e+04 1.35890e+01 4.40484e+01 -8.97278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35568e+04 -1.49929e+04 -1.23249e+05 3.04621e+04 -9.27866e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -1.14245e+02 1.98542e-04 DD step 176224999 load imb.: force 20.0% Step Time Lambda 176225000 3524500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01349e+03 1.18280e+04 1.44763e+01 5.62286e+01 -8.93526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43561e+04 -1.50589e+04 -1.23855e+05 3.06259e+04 -9.32295e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 7.21855e+01 1.98778e-04 DD step 176229999 load imb.: force 20.4% Step Time Lambda 176230000 3524600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01636e+03 1.20378e+04 1.05255e+01 6.09621e+01 -8.88206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46755e+04 -1.50240e+04 -1.23395e+05 3.08231e+04 -9.25715e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 2.33658e+01 2.08396e-04 DD step 176234999 load imb.: force 22.1% Step Time Lambda 176235000 3524700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93903e+03 1.19383e+04 2.51085e+01 8.22259e+01 -8.89710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40330e+04 -1.49956e+04 -1.23015e+05 3.08340e+04 -9.21809e+04 Temperature Pressure (bar) Constr. rmsd 3.01991e+02 1.76537e+01 2.11212e-04 DD step 176239999 load imb.: force 23.1% Step Time Lambda 176240000 3524800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99711e+03 1.17593e+04 1.68119e+01 5.76742e+01 -8.94738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37634e+04 -1.50060e+04 -1.23412e+05 3.04374e+04 -9.29749e+04 Temperature Pressure (bar) Constr. rmsd 2.98108e+02 -5.12566e+01 1.98445e-04 DD step 176244999 load imb.: force 24.8% Step Time Lambda 176245000 3524900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87980e+03 1.19723e+04 1.25934e+01 7.67538e+01 -8.90110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38975e+04 -1.51283e+04 -1.23095e+05 3.06674e+04 -9.24280e+04 Temperature Pressure (bar) Constr. rmsd 3.00360e+02 -2.04932e+01 1.99277e-04 DD step 176249999 load imb.: force 22.0% Step Time Lambda 176250000 3525000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09649e+03 1.19493e+04 2.48199e+01 5.36208e+01 -8.88976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42207e+04 -1.51610e+04 -1.23155e+05 3.04586e+04 -9.26965e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 4.53340e+01 1.89119e-04 DD step 176254999 load imb.: force 22.2% Step Time Lambda 176255000 3525100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94814e+03 1.21834e+04 2.15914e+01 5.34119e+01 -8.93735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44301e+04 -1.51583e+04 -1.23755e+05 3.07489e+04 -9.30064e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 1.89691e+01 2.08491e-04 DD step 176259999 load imb.: force 22.6% Step Time Lambda 176260000 3525200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09658e+03 1.18909e+04 1.59933e+01 5.21093e+01 -8.92211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40833e+04 -1.50911e+04 -1.23340e+05 3.05541e+04 -9.27858e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -6.96367e+01 1.90138e-04 DD step 176264999 load imb.: force 21.9% Step Time Lambda 176265000 3525300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07427e+03 1.19112e+04 3.69716e+01 5.69941e+01 -8.90761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42026e+04 -1.51415e+04 -1.23341e+05 3.01443e+04 -9.31965e+04 Temperature Pressure (bar) Constr. rmsd 2.95237e+02 1.52206e+01 1.98916e-04 DD step 176269999 load imb.: force 19.1% Step Time Lambda 176270000 3525400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33876e+03 1.19411e+04 1.55157e+01 7.97333e+01 -8.91394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41831e+04 -1.51026e+04 -1.23050e+05 3.04539e+04 -9.25961e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 -4.10876e+01 2.02730e-04 DD step 176274999 load imb.: force 23.5% Step Time Lambda 176275000 3525500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09044e+03 1.16588e+04 1.16172e+01 7.67468e+01 -8.93000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36182e+04 -1.49439e+04 -1.23025e+05 3.06907e+04 -9.23338e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 1.09702e+01 1.86946e-04 DD step 176279999 load imb.: force 22.9% Step Time Lambda 176280000 3525600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05674e+03 1.20225e+04 1.67064e+01 8.42536e+01 -8.94620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41129e+04 -1.49989e+04 -1.23394e+05 3.06725e+04 -9.27211e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 -6.60934e+01 1.97371e-04 DD step 176284999 load imb.: force 20.9% Step Time Lambda 176285000 3525700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98409e+03 1.18870e+04 2.70616e+01 5.43393e+01 -8.93328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37741e+04 -1.50329e+04 -1.23187e+05 3.08059e+04 -9.23814e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 1.98989e+01 1.89589e-04 DD step 176289999 load imb.: force 23.3% Step Time Lambda 176290000 3525800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95328e+03 1.17924e+04 2.12540e+01 6.55147e+01 -8.90046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38180e+04 -1.50018e+04 -1.22992e+05 3.12184e+04 -9.17735e+04 Temperature Pressure (bar) Constr. rmsd 3.05756e+02 8.89583e+01 2.04133e-04 DD step 176294999 load imb.: force 18.4% Step Time Lambda 176295000 3525900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93778e+03 1.17334e+04 1.83494e+01 6.87678e+01 -8.92829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36820e+04 -1.49071e+04 -1.23114e+05 3.00797e+04 -9.30341e+04 Temperature Pressure (bar) Constr. rmsd 2.94603e+02 -3.93427e+01 2.01315e-04 DD step 176299999 load imb.: force 20.5% Step Time Lambda 176300000 3526000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06092e+03 1.18438e+04 1.61819e+01 5.39160e+01 -8.93319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38185e+04 -1.49410e+04 -1.23117e+05 3.09949e+04 -9.21216e+04 Temperature Pressure (bar) Constr. rmsd 3.03568e+02 3.15651e+01 2.01696e-04 DD step 176304999 load imb.: force 22.0% Step Time Lambda 176305000 3526100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06953e+03 1.17935e+04 1.78561e+01 6.70238e+01 -8.87408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33097e+04 -1.50003e+04 -1.22103e+05 3.08383e+04 -9.12646e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 5.55506e+01 1.96869e-04 DD step 176309999 load imb.: force 21.5% Step Time Lambda 176310000 3526200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90073e+03 1.19039e+04 1.51493e+01 4.70358e+01 -8.90248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.50336e+04 -1.23223e+05 3.10265e+04 -9.21965e+04 Temperature Pressure (bar) Constr. rmsd 3.03877e+02 6.71898e+01 2.04062e-04 DD step 176314999 load imb.: force 24.1% Step Time Lambda 176315000 3526300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03685e+03 1.19214e+04 2.48695e+01 6.27206e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40980e+04 -1.50346e+04 -1.23288e+05 3.04407e+04 -9.28473e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 -1.30725e+01 1.88378e-04 DD step 176319999 load imb.: force 23.1% Step Time Lambda 176320000 3526400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10915e+03 1.20099e+04 1.30577e+01 5.73711e+01 -8.97369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40947e+04 -1.52082e+04 -1.23850e+05 3.09403e+04 -9.29099e+04 Temperature Pressure (bar) Constr. rmsd 3.03032e+02 1.05769e+01 1.99881e-04 DD step 176324999 load imb.: force 24.2% Step Time Lambda 176325000 3526500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92998e+03 1.17359e+04 1.34457e+01 7.01473e+01 -8.91762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35598e+04 -1.48568e+04 -1.22843e+05 3.08633e+04 -9.19800e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 -6.19524e+01 2.01949e-04 DD step 176329999 load imb.: force 25.9% Step Time Lambda 176330000 3526600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09285e+03 1.18424e+04 1.08002e+01 6.36381e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38564e+04 -1.49686e+04 -1.22930e+05 3.02327e+04 -9.26975e+04 Temperature Pressure (bar) Constr. rmsd 2.96102e+02 6.34505e+01 1.80796e-04 DD step 176334999 load imb.: force 21.1% Step Time Lambda 176335000 3526700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06610e+03 1.19060e+04 1.07702e+01 8.24838e+01 -8.89115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41855e+04 -1.49650e+04 -1.22997e+05 3.08196e+04 -9.21770e+04 Temperature Pressure (bar) Constr. rmsd 3.01851e+02 1.06035e+02 1.94737e-04 DD step 176339999 load imb.: force 19.7% Step Time Lambda 176340000 3526800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06218e+03 1.20088e+04 1.67981e+01 5.36585e+01 -8.89693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37996e+04 -1.50693e+04 -1.22697e+05 3.06404e+04 -9.20564e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 2.35186e+00 2.05444e-04 DD step 176344999 load imb.: force 19.6% Step Time Lambda 176345000 3526900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96394e+03 1.17343e+04 2.22496e+01 6.44215e+01 -8.99994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34548e+04 -1.49061e+04 -1.23575e+05 3.06756e+04 -9.28997e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 5.97780e+01 1.84301e-04 DD step 176349999 load imb.: force 19.4% Step Time Lambda 176350000 3527000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23900e+03 1.15596e+04 9.38073e+00 7.08836e+01 -8.87151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35496e+04 -1.47965e+04 -1.22182e+05 3.05483e+04 -9.16340e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 -5.19984e+00 1.90018e-04 DD step 176354999 load imb.: force 20.8% Step Time Lambda 176355000 3527100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04225e+03 1.18895e+04 2.11550e+01 5.99346e+01 -8.91985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43202e+04 -1.51204e+04 -1.23626e+05 3.03462e+04 -9.32800e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 -3.01314e+01 1.85560e-04 DD step 176359999 load imb.: force 22.9% Step Time Lambda 176360000 3527200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91443e+03 1.18580e+04 1.77080e+01 7.49418e+01 -8.89885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44208e+04 -1.50283e+04 -1.23572e+05 3.03783e+04 -9.31941e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -6.32737e+01 1.89842e-04 DD step 176364999 load imb.: force 22.0% Step Time Lambda 176365000 3527300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26875e+03 1.18433e+04 1.86059e+01 8.55357e+01 -8.92711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41900e+04 -1.51474e+04 -1.23392e+05 3.01194e+04 -9.32729e+04 Temperature Pressure (bar) Constr. rmsd 2.94992e+02 -1.65722e+01 1.93589e-04 DD step 176369999 load imb.: force 20.2% Step Time Lambda 176370000 3527400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87611e+03 1.19987e+04 1.91217e+01 7.35719e+01 -8.94063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34144e+04 -1.49641e+04 -1.22817e+05 3.10120e+04 -9.18053e+04 Temperature Pressure (bar) Constr. rmsd 3.03735e+02 -1.62308e+02 1.93647e-04 DD step 176374999 load imb.: force 21.9% Step Time Lambda 176375000 3527500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15785e+03 1.18373e+04 1.04133e+01 5.03400e+01 -8.87846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44055e+04 -1.50656e+04 -1.23200e+05 3.06971e+04 -9.25027e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 2.31310e+00 2.01827e-04 DD step 176379999 load imb.: force 22.7% Step Time Lambda 176380000 3527600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11265e+03 1.18801e+04 1.04471e+01 6.98949e+01 -8.95615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.51483e+04 -1.23637e+05 3.06693e+04 -9.29675e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 -3.77783e+01 1.98257e-04 DD step 176384999 load imb.: force 19.9% Step Time Lambda 176385000 3527700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07686e+03 1.20010e+04 1.51269e+01 5.17706e+01 -8.93878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47011e+04 -1.52012e+04 -1.24145e+05 3.03061e+04 -9.38392e+04 Temperature Pressure (bar) Constr. rmsd 2.96821e+02 -1.71926e+01 1.90805e-04 DD step 176389999 load imb.: force 19.0% Step Time Lambda 176390000 3527800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12686e+03 1.18445e+04 2.13773e+01 3.97866e+01 -8.99827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35997e+04 -1.50602e+04 -1.23610e+05 3.08299e+04 -9.27802e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 -3.17779e+01 1.92797e-04 DD step 176394999 load imb.: force 21.2% Step Time Lambda 176395000 3527900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19183e+03 1.19982e+04 2.34308e+01 5.59081e+01 -8.96986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41991e+04 -1.50932e+04 -1.23722e+05 3.04774e+04 -9.32443e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 -6.90875e+01 1.97905e-04 DD step 176399999 load imb.: force 20.6% Step Time Lambda 176400000 3528000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17938e+03 1.17175e+04 1.49780e+01 6.75438e+01 -8.96789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36016e+04 -1.50430e+04 -1.23344e+05 3.02980e+04 -9.30460e+04 Temperature Pressure (bar) Constr. rmsd 2.96742e+02 3.17418e+01 1.94275e-04 DD step 176404999 load imb.: force 24.3% Step Time Lambda 176405000 3528100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92778e+03 1.18931e+04 1.84567e+01 5.13004e+01 -8.89217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33713e+04 -1.51167e+04 -1.22519e+05 3.08791e+04 -9.16400e+04 Temperature Pressure (bar) Constr. rmsd 3.02433e+02 -2.59608e+01 1.91812e-04 DD step 176409999 load imb.: force 20.8% Step Time Lambda 176410000 3528200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31401e+03 1.20266e+04 2.35825e+01 3.59924e+01 -8.97681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44125e+04 -1.52160e+04 -1.23996e+05 3.08839e+04 -9.31125e+04 Temperature Pressure (bar) Constr. rmsd 3.02480e+02 -1.81202e+01 2.07300e-04 DD step 176414999 load imb.: force 21.1% Step Time Lambda 176415000 3528300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03364e+03 1.20110e+04 3.19176e+01 5.40568e+01 -8.89650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43865e+04 -1.51378e+04 -1.23359e+05 3.07900e+04 -9.25686e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 -2.00362e+00 1.99856e-04 DD step 176419999 load imb.: force 20.2% Step Time Lambda 176420000 3528400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05009e+03 1.18675e+04 1.54802e+01 8.34054e+01 -8.93134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38484e+04 -1.46905e+04 -1.22836e+05 3.04906e+04 -9.23453e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 7.86504e+01 1.97495e-04 DD step 176424999 load imb.: force 23.9% Step Time Lambda 176425000 3528500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93388e+03 1.18229e+04 2.20926e+01 7.23366e+01 -8.93410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37421e+04 -1.49323e+04 -1.23164e+05 3.06080e+04 -9.25562e+04 Temperature Pressure (bar) Constr. rmsd 2.99778e+02 -4.65287e+01 1.91567e-04 DD step 176429999 load imb.: force 20.1% Step Time Lambda 176430000 3528600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12206e+03 1.18274e+04 1.54292e+01 6.01187e+01 -8.89192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42358e+04 -1.50033e+04 -1.23133e+05 3.05176e+04 -9.26158e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 5.03716e+01 1.93843e-04 DD step 176434999 load imb.: force 22.3% Step Time Lambda 176435000 3528700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80553e+03 1.18343e+04 1.79526e+01 6.83944e+01 -8.86781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40393e+04 -1.49416e+04 -1.22933e+05 3.07414e+04 -9.21915e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 1.57477e+01 1.99019e-04 DD step 176439999 load imb.: force 22.1% Step Time Lambda 176440000 3528800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06187e+03 1.19199e+04 1.33641e+01 3.16170e+01 -8.96815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41408e+04 -1.50948e+04 -1.23890e+05 3.09443e+04 -9.29460e+04 Temperature Pressure (bar) Constr. rmsd 3.03072e+02 6.08606e+01 1.96828e-04 DD step 176444999 load imb.: force 21.9% Step Time Lambda 176445000 3528900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87583e+03 1.18945e+04 2.15596e+01 6.35559e+01 -8.92799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39998e+04 -1.49436e+04 -1.23368e+05 3.02965e+04 -9.30715e+04 Temperature Pressure (bar) Constr. rmsd 2.96727e+02 5.02228e+01 2.00158e-04 DD step 176449999 load imb.: force 21.9% Step Time Lambda 176450000 3529000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83816e+03 1.17746e+04 1.64584e+01 4.63740e+01 -8.96346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37061e+04 -1.47678e+04 -1.23433e+05 3.09683e+04 -9.24646e+04 Temperature Pressure (bar) Constr. rmsd 3.03307e+02 -1.04263e+01 1.98867e-04 DD step 176454999 load imb.: force 22.2% Step Time Lambda 176455000 3529100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00300e+03 1.19019e+04 1.21026e+01 9.05723e+01 -8.97215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34590e+04 -1.50162e+04 -1.23189e+05 3.06797e+04 -9.25094e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 6.10229e+01 1.82683e-04 DD step 176459999 load imb.: force 22.4% Step Time Lambda 176460000 3529200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04043e+03 1.18630e+04 1.97511e+01 4.02908e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35467e+04 -1.49527e+04 -1.22791e+05 3.07619e+04 -9.20293e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 2.70336e+01 1.96153e-04 DD step 176464999 load imb.: force 19.6% Step Time Lambda 176465000 3529300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01539e+03 1.17588e+04 2.20113e+01 4.07843e+01 -8.96983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40282e+04 -1.50617e+04 -1.23951e+05 3.07596e+04 -9.31916e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 8.76701e+01 1.95603e-04 DD step 176469999 load imb.: force 21.7% Step Time Lambda 176470000 3529400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06411e+03 1.17792e+04 1.97426e+01 4.47922e+01 -8.93015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36365e+04 -1.49845e+04 -1.23015e+05 3.08835e+04 -9.21311e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 -2.09258e+01 2.03120e-04 DD step 176474999 load imb.: force 22.3% Step Time Lambda 176475000 3529500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04350e+03 1.18629e+04 2.22028e+01 6.97963e+01 -8.88411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39971e+04 -1.48133e+04 -1.22653e+05 3.00553e+04 -9.25978e+04 Temperature Pressure (bar) Constr. rmsd 2.94365e+02 1.12331e+02 1.90028e-04 DD step 176479999 load imb.: force 24.0% Step Time Lambda 176480000 3529600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92284e+03 1.21400e+04 2.99381e+01 3.75026e+01 -9.01873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38756e+04 -1.50503e+04 -1.23983e+05 3.11673e+04 -9.28156e+04 Temperature Pressure (bar) Constr. rmsd 3.05256e+02 -3.44840e-01 2.09717e-04 DD step 176484999 load imb.: force 21.9% Step Time Lambda 176485000 3529700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96378e+03 1.18580e+04 2.08827e+01 4.83689e+01 -8.94172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41367e+04 -1.50118e+04 -1.23675e+05 3.05031e+04 -9.31715e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 9.77024e+00 1.93320e-04 DD step 176489999 load imb.: force 21.1% Step Time Lambda 176490000 3529800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88629e+03 1.16673e+04 2.98555e+01 5.49727e+01 -8.89593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36494e+04 -1.47616e+04 -1.22732e+05 3.00751e+04 -9.26568e+04 Temperature Pressure (bar) Constr. rmsd 2.94559e+02 5.72644e+01 1.83313e-04 DD step 176494999 load imb.: force 19.7% Step Time Lambda 176495000 3529900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08660e+03 1.18959e+04 1.87321e+01 4.67942e+01 -8.95364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44245e+04 -1.52451e+04 -1.24158e+05 3.01165e+04 -9.40415e+04 Temperature Pressure (bar) Constr. rmsd 2.94964e+02 -5.31062e+01 1.93452e-04 DD step 176499999 load imb.: force 19.3% Step Time Lambda 176500000 3530000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02409e+03 1.20113e+04 2.03247e+01 4.81958e+01 -8.89649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44539e+04 -1.51223e+04 -1.23437e+05 3.08761e+04 -9.25611e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 1.00674e+01 2.00203e-04 DD step 176504999 load imb.: force 21.2% Step Time Lambda 176505000 3530100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02418e+03 1.19110e+04 1.80651e+01 4.42678e+01 -8.96357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39118e+04 -1.50457e+04 -1.23596e+05 3.07588e+04 -9.28368e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 6.73945e+01 1.93600e-04 DD step 176509999 load imb.: force 22.6% Step Time Lambda 176510000 3530200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01471e+03 1.20745e+04 1.58509e+01 5.41389e+01 -8.91532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46044e+04 -1.50186e+04 -1.23617e+05 3.09064e+04 -9.27106e+04 Temperature Pressure (bar) Constr. rmsd 3.02701e+02 1.33351e+02 2.06385e-04 Writing checkpoint, step 176513680 at Tue Apr 7 18:37:38 2015 DD step 176514999 load imb.: force 20.7% Step Time Lambda 176515000 3530300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26091e+03 1.21586e+04 2.45896e+01 5.01579e+01 -8.90386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41871e+04 -1.51230e+04 -1.22854e+05 3.10192e+04 -9.18353e+04 Temperature Pressure (bar) Constr. rmsd 3.03805e+02 -6.02609e+01 2.04405e-04 DD step 176519999 load imb.: force 21.2% Step Time Lambda 176520000 3530400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27995e+03 1.18177e+04 2.11126e+01 6.50044e+01 -8.94593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42109e+04 -1.49403e+04 -1.23427e+05 3.07039e+04 -9.27229e+04 Temperature Pressure (bar) Constr. rmsd 3.00717e+02 3.11952e+01 1.93032e-04 DD step 176524999 load imb.: force 20.3% Step Time Lambda 176525000 3530500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14476e+03 1.18137e+04 1.04455e+01 5.38825e+01 -8.96837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37546e+04 -1.49274e+04 -1.23343e+05 3.06015e+04 -9.27415e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 -6.84733e+01 2.01616e-04 DD step 176529999 load imb.: force 19.8% Step Time Lambda 176530000 3530600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14367e+03 1.18572e+04 1.15115e+01 3.33563e+01 -8.92305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37272e+04 -1.50707e+04 -1.22983e+05 3.04978e+04 -9.24849e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 -3.50485e+01 1.93859e-04 DD step 176534999 load imb.: force 22.2% Step Time Lambda 176535000 3530700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86377e+03 1.18855e+04 1.61911e+01 6.31118e+01 -8.87512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37334e+04 -1.49851e+04 -1.22641e+05 3.04078e+04 -9.22333e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 -8.78386e+00 1.86581e-04 DD step 176539999 load imb.: force 25.3% Step Time Lambda 176540000 3530800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93781e+03 1.18640e+04 5.51718e+00 4.77784e+01 -8.95929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33479e+04 -1.48391e+04 -1.22925e+05 3.06303e+04 -9.22945e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 -2.81246e+00 2.13124e-04 DD step 176544999 load imb.: force 22.1% Step Time Lambda 176545000 3530900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11204e+03 1.19046e+04 2.68392e+01 4.49006e+01 -8.92770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40914e+04 -1.52033e+04 -1.23483e+05 3.06093e+04 -9.28740e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 1.44196e+01 1.97267e-04 DD step 176549999 load imb.: force 23.3% Step Time Lambda 176550000 3531000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85320e+03 1.18274e+04 1.36126e+01 5.77392e+01 -8.89514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40929e+04 -1.47825e+04 -1.23075e+05 3.07144e+04 -9.23606e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 4.67646e+01 1.86740e-04 DD step 176554999 load imb.: force 21.4% Step Time Lambda 176555000 3531100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87609e+03 1.17408e+04 1.44929e+01 7.26011e+01 -8.91340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35662e+04 -1.48883e+04 -1.22885e+05 3.07258e+04 -9.21587e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 7.50778e+01 2.01502e-04 DD step 176559999 load imb.: force 23.9% Step Time Lambda 176560000 3531200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20027e+03 1.17863e+04 1.46253e+01 5.63845e+01 -8.97929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36297e+04 -1.50074e+04 -1.23373e+05 3.03576e+04 -9.30150e+04 Temperature Pressure (bar) Constr. rmsd 2.97325e+02 1.15981e+01 1.84393e-04 DD step 176564999 load imb.: force 23.1% Step Time Lambda 176565000 3531300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87030e+03 1.20085e+04 2.04298e+01 6.64491e+01 -8.83010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42027e+04 -1.50834e+04 -1.22621e+05 3.09377e+04 -9.16838e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 -1.34563e+01 1.98612e-04 DD step 176569999 load imb.: force 19.9% Step Time Lambda 176570000 3531400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04738e+03 1.17369e+04 2.06404e+01 5.73550e+01 -8.90204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.49742e+04 -1.23065e+05 3.12165e+04 -9.18490e+04 Temperature Pressure (bar) Constr. rmsd 3.05738e+02 3.47350e+01 2.07317e-04 DD step 176574999 load imb.: force 21.4% Step Time Lambda 176575000 3531500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08811e+03 1.19846e+04 1.23627e+01 6.72123e+01 -8.97683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39811e+04 -1.50704e+04 -1.23668e+05 3.07035e+04 -9.29641e+04 Temperature Pressure (bar) Constr. rmsd 3.00714e+02 -8.38389e+01 1.97703e-04 DD step 176579999 load imb.: force 21.3% Step Time Lambda 176580000 3531600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99752e+03 1.19495e+04 3.33275e+01 5.99597e+01 -8.90814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41963e+04 -1.50492e+04 -1.23287e+05 3.02743e+04 -9.30123e+04 Temperature Pressure (bar) Constr. rmsd 2.96509e+02 -6.14055e+01 1.96039e-04 DD step 176584999 load imb.: force 20.7% Step Time Lambda 176585000 3531700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99458e+03 1.18306e+04 2.23101e+01 5.81090e+01 -8.95761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35949e+04 -1.49831e+04 -1.23249e+05 3.11504e+04 -9.20981e+04 Temperature Pressure (bar) Constr. rmsd 3.05090e+02 -8.24141e+00 2.03240e-04 DD step 176589999 load imb.: force 21.8% Step Time Lambda 176590000 3531800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96378e+03 1.18140e+04 2.34270e+01 5.31840e+01 -8.94075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35288e+04 -1.50110e+04 -1.23093e+05 3.10755e+04 -9.20174e+04 Temperature Pressure (bar) Constr. rmsd 3.04357e+02 9.14843e+01 1.94174e-04 DD step 176594999 load imb.: force 18.7% Step Time Lambda 176595000 3531900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91631e+03 1.20617e+04 1.77498e+01 4.13321e+01 -8.89430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43179e+04 -1.51086e+04 -1.23332e+05 3.08229e+04 -9.25095e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 -5.83631e+01 1.96246e-04 DD step 176599999 load imb.: force 22.1% Step Time Lambda 176600000 3532000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99667e+03 1.21361e+04 1.38700e+01 5.25256e+01 -8.88560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40319e+04 -1.50503e+04 -1.22739e+05 3.03203e+04 -9.24187e+04 Temperature Pressure (bar) Constr. rmsd 2.96961e+02 -2.14190e+01 1.91376e-04 DD step 176604999 load imb.: force 25.0% Step Time Lambda 176605000 3532100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96451e+03 1.20496e+04 2.06800e+01 6.42421e+01 -8.95754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39238e+04 -1.50841e+04 -1.23484e+05 3.11430e+04 -9.23413e+04 Temperature Pressure (bar) Constr. rmsd 3.05018e+02 4.06957e+01 2.07366e-04 DD step 176609999 load imb.: force 19.9% Step Time Lambda 176610000 3532200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13715e+03 1.18629e+04 1.32898e+01 5.11064e+01 -8.94954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36509e+04 -1.50226e+04 -1.23104e+05 3.04472e+04 -9.26571e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 -1.60297e+01 2.07619e-04 DD step 176614999 load imb.: force 21.0% Step Time Lambda 176615000 3532300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05173e+03 1.19106e+04 2.53072e+01 4.84416e+01 -8.88662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40701e+04 -1.51366e+04 -1.23037e+05 3.06962e+04 -9.23407e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 3.64935e+01 2.03984e-04 DD step 176619999 load imb.: force 21.0% Step Time Lambda 176620000 3532400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94416e+03 1.19186e+04 3.96615e+01 5.31914e+01 -8.89922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41620e+04 -1.51091e+04 -1.23308e+05 3.10604e+04 -9.22473e+04 Temperature Pressure (bar) Constr. rmsd 3.04209e+02 1.06483e+02 2.00770e-04 DD step 176624999 load imb.: force 24.8% Step Time Lambda 176625000 3532500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89719e+03 1.19084e+04 2.00207e+01 6.51416e+01 -8.83945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44679e+04 -1.50615e+04 -1.23033e+05 3.05013e+04 -9.25318e+04 Temperature Pressure (bar) Constr. rmsd 2.98733e+02 2.81536e+01 2.03457e-04 DD step 176629999 load imb.: force 22.5% Step Time Lambda 176630000 3532600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98690e+03 1.19053e+04 2.57971e+01 5.79291e+01 -8.93917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37586e+04 -1.50427e+04 -1.23217e+05 3.07821e+04 -9.24351e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 1.46017e+01 2.01011e-04 DD step 176634999 load imb.: force 22.2% Step Time Lambda 176635000 3532700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79630e+03 1.19466e+04 2.93484e+01 6.01706e+01 -8.90724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39783e+04 -1.48719e+04 -1.23090e+05 3.04866e+04 -9.26036e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 -7.94025e+01 1.98655e-04 DD step 176639999 load imb.: force 23.4% Step Time Lambda 176640000 3532800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97373e+03 1.20039e+04 1.37029e+01 6.20304e+01 -8.92310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40063e+04 -1.49572e+04 -1.23141e+05 3.00444e+04 -9.30967e+04 Temperature Pressure (bar) Constr. rmsd 2.94258e+02 8.22985e+01 1.89829e-04 DD step 176644999 load imb.: force 22.7% Step Time Lambda 176645000 3532900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04038e+03 1.19635e+04 2.43918e+01 6.95805e+01 -8.95809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39824e+04 -1.50763e+04 -1.23542e+05 2.99207e+04 -9.36210e+04 Temperature Pressure (bar) Constr. rmsd 2.93046e+02 1.68973e+01 1.91648e-04 DD step 176649999 load imb.: force 21.7% Step Time Lambda 176650000 3533000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15010e+03 1.19816e+04 1.95059e+01 5.43105e+01 -8.96108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35688e+04 -1.49511e+04 -1.22925e+05 3.12193e+04 -9.17060e+04 Temperature Pressure (bar) Constr. rmsd 3.05765e+02 -9.95911e+00 1.99990e-04 DD step 176654999 load imb.: force 23.2% Step Time Lambda 176655000 3533100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10440e+03 1.19343e+04 1.30480e+01 5.72422e+01 -8.86578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43967e+04 -1.50078e+04 -1.22953e+05 3.06970e+04 -9.22563e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 2.58287e+02 1.95401e-04 DD step 176659999 load imb.: force 20.1% Step Time Lambda 176660000 3533200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44946e+03 1.16677e+04 2.21077e+01 5.50683e+01 -8.92896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36894e+04 -1.50171e+04 -1.22802e+05 3.03420e+04 -9.24598e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 2.95221e+01 1.90355e-04 DD step 176664999 load imb.: force 20.9% Step Time Lambda 176665000 3533300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24405e+03 1.19413e+04 1.17603e+01 5.61647e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42186e+04 -1.50649e+04 -1.23285e+05 3.04012e+04 -9.28841e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 9.90684e+00 1.93540e-04 DD step 176669999 load imb.: force 20.2% Step Time Lambda 176670000 3533400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00697e+03 1.18253e+04 8.76431e+00 5.01384e+01 -8.93058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36176e+04 -1.49206e+04 -1.22953e+05 3.05870e+04 -9.23659e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -8.72400e+00 1.94925e-04 DD step 176674999 load imb.: force 19.9% Step Time Lambda 176675000 3533500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04392e+03 1.19583e+04 7.95125e+00 4.59620e+01 -8.98969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39812e+04 -1.49806e+04 -1.23802e+05 3.05943e+04 -9.32082e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 -2.45894e+01 1.96633e-04 DD step 176679999 load imb.: force 23.8% Step Time Lambda 176680000 3533600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03239e+03 1.16850e+04 1.43826e+01 7.76613e+01 -8.92387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45695e+04 -1.49596e+04 -1.23958e+05 3.07385e+04 -9.32197e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 1.82240e+01 1.88445e-04 DD step 176684999 load imb.: force 24.6% Step Time Lambda 176685000 3533700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12513e+03 1.18534e+04 2.81231e+01 5.83195e+01 -8.93677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40089e+04 -1.49758e+04 -1.23287e+05 3.08140e+04 -9.24734e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 7.29443e+00 1.95455e-04 DD step 176689999 load imb.: force 21.2% Step Time Lambda 176690000 3533800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95457e+03 1.18374e+04 9.48156e+00 5.26815e+01 -8.95125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42839e+04 -1.49886e+04 -1.23931e+05 3.07064e+04 -9.32246e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 2.16262e+01 1.87089e-04 DD step 176694999 load imb.: force 19.7% Step Time Lambda 176695000 3533900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99511e+03 1.17673e+04 1.46261e+01 6.88372e+01 -8.97530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43328e+04 -1.51832e+04 -1.24423e+05 3.06708e+04 -9.37523e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -2.39095e+00 2.02507e-04 DD step 176699999 load imb.: force 18.9% Step Time Lambda 176700000 3534000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07238e+03 1.17339e+04 1.50433e+01 6.60055e+01 -8.93055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32345e+04 -1.49260e+04 -1.22579e+05 3.02877e+04 -9.22909e+04 Temperature Pressure (bar) Constr. rmsd 2.96641e+02 -8.43421e+01 1.95142e-04 DD step 176704999 load imb.: force 18.5% Step Time Lambda 176705000 3534100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05903e+03 1.20283e+04 2.77980e+01 7.32954e+01 -8.90208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43187e+04 -1.50525e+04 -1.23204e+05 3.04874e+04 -9.27161e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 -1.16962e+02 2.08409e-04 DD step 176709999 load imb.: force 23.5% Step Time Lambda 176710000 3534200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05447e+03 1.18514e+04 2.10354e+01 5.17787e+01 -8.93803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38084e+04 -1.49958e+04 -1.23206e+05 3.08571e+04 -9.23488e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 -2.27182e+01 1.96182e-04 DD step 176714999 load imb.: force 22.5% Step Time Lambda 176715000 3534300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93214e+03 1.17823e+04 2.61405e+01 7.35132e+01 -8.91977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43162e+04 -1.50133e+04 -1.23713e+05 3.03246e+04 -9.33885e+04 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 -5.62944e+00 1.94502e-04 DD step 176719999 load imb.: force 20.0% Step Time Lambda 176720000 3534400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15787e+03 1.20147e+04 2.21882e+01 6.53484e+01 -8.92220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40084e+04 -1.49521e+04 -1.22922e+05 3.10639e+04 -9.18585e+04 Temperature Pressure (bar) Constr. rmsd 3.04243e+02 1.22525e+02 2.04222e-04 DD step 176724999 load imb.: force 19.0% Step Time Lambda 176725000 3534500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07541e+03 1.19824e+04 1.85126e+01 7.78600e+01 -8.96429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33477e+04 -1.49405e+04 -1.22777e+05 3.05945e+04 -9.21823e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 5.29976e+01 1.94384e-04 DD step 176729999 load imb.: force 19.6% Step Time Lambda 176730000 3534600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08439e+03 1.18808e+04 1.33159e+01 3.53400e+01 -8.92560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33557e+04 -1.49679e+04 -1.22566e+05 3.03853e+04 -9.21805e+04 Temperature Pressure (bar) Constr. rmsd 2.97597e+02 -9.37971e+01 1.97341e-04 DD step 176734999 load imb.: force 21.4% Step Time Lambda 176735000 3534700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03838e+03 1.18275e+04 1.25517e+01 4.19942e+01 -8.93237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36209e+04 -1.51115e+04 -1.23136e+05 3.06763e+04 -9.24595e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 -8.13061e+01 1.91656e-04 DD step 176739999 load imb.: force 22.5% Step Time Lambda 176740000 3534800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11891e+03 1.20120e+04 2.13467e+01 7.26806e+01 -8.92711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.51950e+04 -1.23964e+05 3.08526e+04 -9.31118e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 -2.29176e+00 2.04506e-04 DD step 176744999 load imb.: force 20.8% Step Time Lambda 176745000 3534900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08094e+03 1.18604e+04 2.04022e+01 5.63535e+01 -8.94693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37853e+04 -1.50315e+04 -1.23268e+05 3.00326e+04 -9.32354e+04 Temperature Pressure (bar) Constr. rmsd 2.94142e+02 -8.18079e+00 1.85065e-04 DD step 176749999 load imb.: force 24.1% Step Time Lambda 176750000 3535000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01391e+03 1.17372e+04 9.33064e+00 5.91044e+01 -8.93714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36969e+04 -1.49938e+04 -1.23243e+05 3.10108e+04 -9.22317e+04 Temperature Pressure (bar) Constr. rmsd 3.03724e+02 2.92320e+01 2.06083e-04 DD step 176754999 load imb.: force 22.4% Step Time Lambda 176755000 3535100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04017e+03 1.18624e+04 2.73926e+01 5.63085e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36187e+04 -1.50587e+04 -1.22923e+05 3.02934e+04 -9.26295e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 -5.73745e+01 1.95845e-04 DD step 176759999 load imb.: force 23.0% Step Time Lambda 176760000 3535200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95013e+03 1.19387e+04 1.40642e+01 7.94250e+01 -8.89866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44383e+04 -1.50418e+04 -1.23484e+05 3.07846e+04 -9.26998e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 4.86345e+01 1.95349e-04 DD step 176764999 load imb.: force 22.7% Step Time Lambda 176765000 3535300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04165e+03 1.19001e+04 1.73198e+01 4.64226e+01 -8.92392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42649e+04 -1.49766e+04 -1.23475e+05 3.05228e+04 -9.29524e+04 Temperature Pressure (bar) Constr. rmsd 2.98943e+02 6.85681e+01 2.00216e-04 DD step 176769999 load imb.: force 22.9% Step Time Lambda 176770000 3535400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04470e+03 1.21008e+04 8.93058e+00 4.94068e+01 -8.92445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42871e+04 -1.51579e+04 -1.23486e+05 3.08848e+04 -9.26008e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 -1.89154e+00 2.06026e-04 DD step 176774999 load imb.: force 22.7% Step Time Lambda 176775000 3535500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03615e+03 1.17987e+04 1.37648e+01 4.58753e+01 -8.88704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37688e+04 -1.49984e+04 -1.22743e+05 3.08615e+04 -9.18816e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 1.43265e+00 1.93476e-04 DD step 176779999 load imb.: force 22.0% Step Time Lambda 176780000 3535600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19371e+03 1.18871e+04 8.53380e+00 4.86810e+01 -8.93019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47144e+04 -1.50600e+04 -1.23938e+05 3.06302e+04 -9.33080e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 5.54947e+01 1.99700e-04 DD step 176784999 load imb.: force 22.0% Step Time Lambda 176785000 3535700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95761e+03 1.16981e+04 2.36466e+01 5.96249e+01 -8.90740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37560e+04 -1.49271e+04 -1.23018e+05 3.10517e+04 -9.19664e+04 Temperature Pressure (bar) Constr. rmsd 3.04124e+02 -2.13961e+01 1.98314e-04 DD step 176789999 load imb.: force 21.8% Step Time Lambda 176790000 3535800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95146e+03 1.20061e+04 1.41376e+01 7.05012e+01 -8.90244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.49450e+04 -1.22990e+05 3.08654e+04 -9.21247e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 6.29404e+01 1.97198e-04 DD step 176794999 load imb.: force 22.3% Step Time Lambda 176795000 3535900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02219e+03 1.22829e+04 1.79255e+01 5.59927e+01 -8.90536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43325e+04 -1.50865e+04 -1.23094e+05 3.08001e+04 -9.22936e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -1.45794e+00 1.93281e-04 DD step 176799999 load imb.: force 24.9% Step Time Lambda 176800000 3536000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07484e+03 1.18276e+04 2.55417e+01 4.02117e+01 -8.90910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47744e+04 -1.51703e+04 -1.24067e+05 3.05738e+04 -9.34937e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 -3.30372e+01 1.96660e-04 DD step 176804999 load imb.: force 21.0% Step Time Lambda 176805000 3536100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27220e+03 1.18096e+04 1.76934e+01 8.21051e+01 -8.93132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36312e+04 -1.49758e+04 -1.22739e+05 3.10532e+04 -9.16854e+04 Temperature Pressure (bar) Constr. rmsd 3.04138e+02 -3.84555e+01 1.93097e-04 DD step 176809999 load imb.: force 21.3% Step Time Lambda 176810000 3536200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02953e+03 1.19021e+04 3.29452e+01 6.43180e+01 -8.96231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37293e+04 -1.50102e+04 -1.23334e+05 3.06602e+04 -9.26736e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 1.56412e+01 1.99336e-04 DD step 176814999 load imb.: force 20.8% Step Time Lambda 176815000 3536300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93606e+03 1.17603e+04 1.58249e+01 3.84153e+01 -8.89120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36681e+04 -1.48996e+04 -1.22729e+05 3.05734e+04 -9.21558e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 1.87783e+01 1.87227e-04 DD step 176819999 load imb.: force 24.3% Step Time Lambda 176820000 3536400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03673e+03 1.18051e+04 1.89270e+01 4.73739e+01 -8.89548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41131e+04 -1.51860e+04 -1.23346e+05 3.05581e+04 -9.27876e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 1.32528e+02 2.02165e-04 DD step 176824999 load imb.: force 25.0% Step Time Lambda 176825000 3536500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98511e+03 1.18451e+04 1.29331e+01 5.98377e+01 -8.93321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38375e+04 -1.49656e+04 -1.23232e+05 3.08148e+04 -9.24174e+04 Temperature Pressure (bar) Constr. rmsd 3.01803e+02 -3.47329e+01 1.97696e-04 DD step 176829999 load imb.: force 24.5% Step Time Lambda 176830000 3536600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09098e+03 1.19067e+04 1.35389e+01 6.60806e+01 -8.87315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38745e+04 -1.49606e+04 -1.22489e+05 3.07267e+04 -9.17627e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 -5.37516e-01 1.96579e-04 DD step 176834999 load imb.: force 20.0% Step Time Lambda 176835000 3536700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01387e+03 1.19773e+04 1.44470e+01 8.60097e+01 -8.89356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40406e+04 -1.50963e+04 -1.22981e+05 3.10746e+04 -9.19062e+04 Temperature Pressure (bar) Constr. rmsd 3.04348e+02 9.15436e+01 1.92452e-04 DD step 176839999 load imb.: force 21.4% Step Time Lambda 176840000 3536800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96094e+03 1.21150e+04 2.31083e+01 7.64472e+01 -8.92218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42473e+04 -1.50353e+04 -1.23329e+05 3.04849e+04 -9.28439e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 -9.50845e+00 1.90230e-04 DD step 176844999 load imb.: force 20.3% Step Time Lambda 176845000 3536900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89448e+03 1.19657e+04 9.47048e+00 6.50619e+01 -8.96708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36145e+04 -1.49298e+04 -1.23280e+05 3.10880e+04 -9.21924e+04 Temperature Pressure (bar) Constr. rmsd 3.04479e+02 -1.36621e+01 2.06729e-04 DD step 176849999 load imb.: force 20.7% Step Time Lambda 176850000 3537000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95955e+03 1.19387e+04 1.34257e+01 5.22757e+01 -8.92415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42430e+04 -1.51438e+04 -1.23664e+05 3.05083e+04 -9.31560e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -1.90655e+01 1.91671e-04 DD step 176854999 load imb.: force 20.9% Step Time Lambda 176855000 3537100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85325e+03 1.20746e+04 2.08892e+01 5.41440e+01 -8.95483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47741e+04 -1.51153e+04 -1.24435e+05 3.06455e+04 -9.37894e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 7.77224e+01 1.88306e-04 DD step 176859999 load imb.: force 21.1% Step Time Lambda 176860000 3537200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96605e+03 1.18689e+04 1.54723e+01 5.45096e+01 -8.88765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40946e+04 -1.49153e+04 -1.22981e+05 3.04872e+04 -9.24942e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 -4.49404e+01 2.01955e-04 DD step 176864999 load imb.: force 25.0% Step Time Lambda 176865000 3537300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03592e+03 1.17895e+04 1.33131e+01 4.60035e+01 -8.89340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42330e+04 -1.48996e+04 -1.23182e+05 3.09466e+04 -9.22353e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 2.67722e+01 1.97448e-04 DD step 176869999 load imb.: force 20.8% Step Time Lambda 176870000 3537400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10631e+03 1.19302e+04 1.80778e+01 6.78492e+01 -8.90269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34767e+04 -1.50782e+04 -1.22459e+05 3.07153e+04 -9.17442e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -6.81294e+01 1.97808e-04 DD step 176874999 load imb.: force 20.4% Step Time Lambda 176875000 3537500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99992e+03 1.18723e+04 1.35571e+01 4.64982e+01 -8.93144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36589e+04 -1.50032e+04 -1.23044e+05 3.05496e+04 -9.24946e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 4.89928e+01 1.97631e-04 DD step 176879999 load imb.: force 22.5% Step Time Lambda 176880000 3537600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22498e+03 1.19277e+04 1.60306e+01 6.00795e+01 -8.89971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37481e+04 -1.51093e+04 -1.22626e+05 3.04665e+04 -9.21592e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 -3.61390e+01 2.20990e-04 DD step 176884999 load imb.: force 19.0% Step Time Lambda 176885000 3537700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02620e+03 1.21398e+04 1.97006e+01 6.13629e+01 -8.95172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42139e+04 -1.51644e+04 -1.23648e+05 3.08987e+04 -9.27496e+04 Temperature Pressure (bar) Constr. rmsd 3.02626e+02 -2.43126e+01 1.93556e-04 DD step 176889999 load imb.: force 20.3% Step Time Lambda 176890000 3537800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09564e+03 1.18428e+04 2.38883e+01 5.35366e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38337e+04 -1.50640e+04 -1.23275e+05 3.03898e+04 -9.28855e+04 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 -1.82021e+01 2.03472e-04 DD step 176894999 load imb.: force 24.4% Step Time Lambda 176895000 3537900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20200e+03 1.18921e+04 1.87504e+01 4.56563e+01 -8.88888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42492e+04 -1.50546e+04 -1.23034e+05 3.04721e+04 -9.25621e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 6.28103e+01 1.88443e-04 DD step 176899999 load imb.: force 21.4% Step Time Lambda 176900000 3538000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01631e+03 1.19757e+04 7.32726e+00 7.42595e+01 -8.90782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41883e+04 -1.51290e+04 -1.23322e+05 3.11048e+04 -9.22172e+04 Temperature Pressure (bar) Constr. rmsd 3.04644e+02 -6.04859e+01 2.03306e-04 DD step 176904999 load imb.: force 20.0% Step Time Lambda 176905000 3538100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03985e+03 1.19098e+04 1.47767e+01 7.89334e+01 -8.91179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39265e+04 -1.50274e+04 -1.23029e+05 3.10245e+04 -9.20041e+04 Temperature Pressure (bar) Constr. rmsd 3.03857e+02 2.72660e+01 2.00880e-04 DD step 176909999 load imb.: force 23.0% Step Time Lambda 176910000 3538200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32482e+03 1.20614e+04 1.63018e+01 5.42915e+01 -8.96852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34592e+04 -1.52168e+04 -1.22904e+05 3.08424e+04 -9.20620e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 -1.75480e+01 1.94177e-04 DD step 176914999 load imb.: force 20.4% Step Time Lambda 176915000 3538300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90842e+03 1.19031e+04 1.43671e+01 5.25218e+01 -8.91176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37020e+04 -1.50316e+04 -1.22973e+05 3.10829e+04 -9.18900e+04 Temperature Pressure (bar) Constr. rmsd 3.04429e+02 5.19434e+01 1.85233e-04 DD step 176919999 load imb.: force 21.4% Step Time Lambda 176920000 3538400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97409e+03 1.20686e+04 8.06384e+00 6.09536e+01 -8.95649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45967e+04 -1.50393e+04 -1.24089e+05 3.07592e+04 -9.33301e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 -7.58553e+00 1.90266e-04 DD step 176924999 load imb.: force 23.9% Step Time Lambda 176925000 3538500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03503e+03 1.20794e+04 1.83601e+01 8.20993e+01 -8.87666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41694e+04 -1.50401e+04 -1.22761e+05 3.06234e+04 -9.21377e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 -1.17743e+02 2.02519e-04 DD step 176929999 load imb.: force 21.6% Step Time Lambda 176930000 3538600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09569e+03 1.19046e+04 1.96760e+01 5.48070e+01 -8.88133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39295e+04 -1.51818e+04 -1.22850e+05 3.08344e+04 -9.20154e+04 Temperature Pressure (bar) Constr. rmsd 3.01995e+02 9.37693e+01 2.01286e-04 DD step 176934999 load imb.: force 24.0% Step Time Lambda 176935000 3538700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98745e+03 1.20685e+04 1.25053e+01 4.97173e+01 -8.97615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43232e+04 -1.51082e+04 -1.24075e+05 3.05286e+04 -9.35461e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 -2.72166e+01 2.04877e-04 DD step 176939999 load imb.: force 24.9% Step Time Lambda 176940000 3538800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08780e+03 1.19098e+04 2.29143e+01 8.62456e+01 -8.90569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49962e+04 -1.51926e+04 -1.24139e+05 3.03764e+04 -9.37625e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 1.03858e+01 1.92738e-04 DD step 176944999 load imb.: force 21.9% Step Time Lambda 176945000 3538900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09514e+03 1.18343e+04 1.37842e+01 4.03003e+01 -8.93930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38913e+04 -1.50826e+04 -1.23383e+05 3.11919e+04 -9.21914e+04 Temperature Pressure (bar) Constr. rmsd 3.05497e+02 4.60618e+01 2.03124e-04 DD step 176949999 load imb.: force 21.8% Step Time Lambda 176950000 3539000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12088e+03 1.19487e+04 2.15216e+01 6.25380e+01 -8.92092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43702e+04 -1.52360e+04 -1.23662e+05 3.08594e+04 -9.28023e+04 Temperature Pressure (bar) Constr. rmsd 3.02240e+02 -2.28400e+01 2.05109e-04 DD step 176954999 load imb.: force 20.7% Step Time Lambda 176955000 3539100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99263e+03 1.16571e+04 2.41731e+01 5.41816e+01 -8.91060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33006e+04 -1.48169e+04 -1.22495e+05 3.03504e+04 -9.21450e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 -5.31006e+01 1.94893e-04 DD step 176959999 load imb.: force 22.5% Step Time Lambda 176960000 3539200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96199e+03 1.19593e+04 1.43867e+01 6.60453e+01 -8.96460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43296e+04 -1.50443e+04 -1.24018e+05 3.08448e+04 -9.31733e+04 Temperature Pressure (bar) Constr. rmsd 3.02098e+02 -4.59632e+00 1.88710e-04 DD step 176964999 load imb.: force 21.6% Step Time Lambda 176965000 3539300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08749e+03 1.20721e+04 2.27450e+01 6.41553e+01 -8.92708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44114e+04 -1.50665e+04 -1.23502e+05 3.09633e+04 -9.25388e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 5.91604e+00 2.08606e-04 DD step 176969999 load imb.: force 19.2% Step Time Lambda 176970000 3539400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28866e+03 1.19417e+04 1.35408e+01 5.12515e+01 -8.94003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36841e+04 -1.50957e+04 -1.22885e+05 3.02760e+04 -9.26090e+04 Temperature Pressure (bar) Constr. rmsd 2.96526e+02 5.07676e+01 2.00862e-04 Writing checkpoint, step 176972250 at Tue Apr 7 18:52:38 2015 DD step 176974999 load imb.: force 22.3% Step Time Lambda 176975000 3539500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93013e+03 1.18518e+04 1.54155e+01 5.19794e+01 -8.87147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38938e+04 -1.48846e+04 -1.22644e+05 3.04047e+04 -9.22391e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 6.37274e+00 2.06076e-04 DD step 176979999 load imb.: force 20.7% Step Time Lambda 176980000 3539600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00709e+03 1.19102e+04 1.75928e+01 7.15510e+01 -8.88832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35649e+04 -1.49967e+04 -1.22438e+05 3.08243e+04 -9.16142e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -3.44255e+00 2.01759e-04 DD step 176984999 load imb.: force 25.0% Step Time Lambda 176985000 3539700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04383e+03 1.18671e+04 1.23831e+01 4.60043e+01 -8.85252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41504e+04 -1.50377e+04 -1.22744e+05 3.07620e+04 -9.19822e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 4.47194e+01 2.04972e-04 DD step 176989999 load imb.: force 21.3% Step Time Lambda 176990000 3539800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05553e+03 1.18203e+04 2.19385e+01 8.17281e+01 -8.93886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38233e+04 -1.50186e+04 -1.23251e+05 3.04962e+04 -9.27549e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 4.12226e+01 1.86205e-04 DD step 176994999 load imb.: force 19.3% Step Time Lambda 176995000 3539900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18596e+03 1.19833e+04 1.34915e+01 6.58288e+01 -8.96159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40469e+04 -1.51614e+04 -1.23576e+05 3.06617e+04 -9.29139e+04 Temperature Pressure (bar) Constr. rmsd 3.00304e+02 -2.77922e+01 1.98216e-04 DD step 176999999 load imb.: force 20.0% Step Time Lambda 177000000 3540000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96063e+03 1.18899e+04 7.02187e+00 5.08062e+01 -8.85871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45461e+04 -1.51003e+04 -1.23325e+05 3.07585e+04 -9.25667e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 3.88096e+01 2.08922e-04 DD step 177004999 load imb.: force 27.3% Step Time Lambda 177005000 3540100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10373e+03 1.18774e+04 9.35270e+00 6.24565e+01 -8.92528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.51130e+04 -1.23675e+05 3.06481e+04 -9.30267e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 7.01667e+01 1.95638e-04 DD step 177009999 load imb.: force 24.8% Step Time Lambda 177010000 3540200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07274e+03 1.18996e+04 1.50013e+01 7.02716e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37926e+04 -1.49698e+04 -1.23052e+05 3.08069e+04 -9.22448e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 1.49880e+01 2.03049e-04 DD step 177014999 load imb.: force 19.6% Step Time Lambda 177015000 3540300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22176e+03 1.16968e+04 1.32349e+01 3.85871e+01 -8.97461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36745e+04 -1.50480e+04 -1.23498e+05 3.00407e+04 -9.34576e+04 Temperature Pressure (bar) Constr. rmsd 2.94222e+02 -9.94834e+00 1.94539e-04 DD step 177019999 load imb.: force 21.6% Step Time Lambda 177020000 3540400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05960e+03 1.20082e+04 7.67280e+00 6.51084e+01 -8.95233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.51491e+04 -1.24092e+05 3.06856e+04 -9.34069e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 1.61750e+01 1.98630e-04 DD step 177024999 load imb.: force 21.2% Step Time Lambda 177025000 3540500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16457e+03 1.16645e+04 1.88717e+01 6.29591e+01 -8.93990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35839e+04 -1.49439e+04 -1.23016e+05 3.08442e+04 -9.21716e+04 Temperature Pressure (bar) Constr. rmsd 3.02092e+02 1.95368e+01 2.13215e-04 DD step 177029999 load imb.: force 23.1% Step Time Lambda 177030000 3540600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99002e+03 1.18431e+04 1.63407e+01 7.24508e+01 -8.93183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37096e+04 -1.48916e+04 -1.22998e+05 3.06536e+04 -9.23439e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 3.94456e+01 1.92025e-04 DD step 177034999 load imb.: force 21.1% Step Time Lambda 177035000 3540700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08043e+03 1.18035e+04 9.15868e+00 6.73313e+01 -8.92374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41731e+04 -1.50183e+04 -1.23468e+05 3.07059e+04 -9.27624e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 3.37732e+01 2.02334e-04 DD step 177039999 load imb.: force 20.1% Step Time Lambda 177040000 3540800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10505e+03 1.18744e+04 1.28492e+01 5.58681e+01 -8.88783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38773e+04 -1.50252e+04 -1.22733e+05 3.06346e+04 -9.20980e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -7.16740e+00 1.86839e-04 DD step 177044999 load imb.: force 25.7% Step Time Lambda 177045000 3540900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96429e+03 1.18175e+04 2.01530e+01 5.56884e+01 -8.90190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39985e+04 -1.51031e+04 -1.23263e+05 3.03503e+04 -9.29127e+04 Temperature Pressure (bar) Constr. rmsd 2.97254e+02 -3.30397e+01 1.92621e-04 DD step 177049999 load imb.: force 18.3% Step Time Lambda 177050000 3541000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13259e+03 1.21141e+04 1.91594e+01 6.81643e+01 -8.91276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44663e+04 -1.51180e+04 -1.23378e+05 3.08106e+04 -9.25673e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 -2.25427e+01 1.91020e-04 DD step 177054999 load imb.: force 23.5% Step Time Lambda 177055000 3541100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11506e+03 1.19061e+04 2.37741e+01 7.70153e+01 -8.94994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45086e+04 -1.50412e+04 -1.23927e+05 3.04881e+04 -9.34391e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 4.21553e+01 2.00380e-04 DD step 177059999 load imb.: force 21.5% Step Time Lambda 177060000 3541200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12536e+03 1.16972e+04 2.55022e+01 3.87786e+01 -8.94719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39649e+04 -1.49760e+04 -1.23526e+05 3.05508e+04 -9.29752e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 5.09203e+01 1.92335e-04 DD step 177064999 load imb.: force 19.6% Step Time Lambda 177065000 3541300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12866e+03 1.18863e+04 1.92039e+01 6.73231e+01 -8.97075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37105e+04 -1.50573e+04 -1.23374e+05 3.06750e+04 -9.26988e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -6.10598e+01 2.00582e-04 DD step 177069999 load imb.: force 22.5% Step Time Lambda 177070000 3541400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86738e+03 1.20930e+04 1.68671e+01 5.75949e+01 -8.88107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45426e+04 -1.51379e+04 -1.23456e+05 3.08989e+04 -9.25574e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 4.13210e+00 1.99066e-04 DD step 177074999 load imb.: force 19.9% Step Time Lambda 177075000 3541500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22700e+03 1.18343e+04 2.30787e+01 5.45292e+01 -8.94167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38681e+04 -1.49644e+04 -1.23110e+05 3.08040e+04 -9.23064e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 5.03208e+01 2.09089e-04 DD step 177079999 load imb.: force 22.4% Step Time Lambda 177080000 3541600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11952e+03 1.18556e+04 1.79274e+01 5.57491e+01 -8.93729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40869e+04 -1.50466e+04 -1.23458e+05 3.09839e+04 -9.24738e+04 Temperature Pressure (bar) Constr. rmsd 3.03459e+02 8.37924e+01 1.99559e-04 DD step 177084999 load imb.: force 17.6% Step Time Lambda 177085000 3541700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95400e+03 1.18255e+04 1.16300e+01 5.96166e+01 -8.93988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36455e+04 -1.50161e+04 -1.23210e+05 3.06330e+04 -9.25766e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 1.10535e+01 1.93089e-04 DD step 177089999 load imb.: force 23.3% Step Time Lambda 177090000 3541800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96454e+03 1.18101e+04 2.26376e+01 6.90198e+01 -8.91209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42509e+04 -1.50334e+04 -1.23539e+05 3.09021e+04 -9.26367e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 6.28947e+01 2.06883e-04 DD step 177094999 load imb.: force 24.1% Step Time Lambda 177095000 3541900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06314e+03 1.20051e+04 1.78762e+01 6.76160e+01 -8.89681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44399e+04 -1.50534e+04 -1.23308e+05 3.06179e+04 -9.26898e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 4.70090e+01 1.86701e-04 DD step 177099999 load imb.: force 21.2% Step Time Lambda 177100000 3542000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02607e+03 1.19658e+04 2.63844e+01 6.54935e+01 -8.89040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43186e+04 -1.51103e+04 -1.23249e+05 3.12959e+04 -9.19534e+04 Temperature Pressure (bar) Constr. rmsd 3.06515e+02 7.25194e+01 1.94261e-04 DD step 177104999 load imb.: force 23.7% Step Time Lambda 177105000 3542100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91562e+03 1.21352e+04 4.88117e+00 6.06044e+01 -8.96553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41147e+04 -1.51495e+04 -1.23803e+05 3.02351e+04 -9.35681e+04 Temperature Pressure (bar) Constr. rmsd 2.96126e+02 -1.01508e+02 1.85532e-04 DD step 177109999 load imb.: force 24.0% Step Time Lambda 177110000 3542200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90023e+03 1.20795e+04 2.00982e+01 6.09310e+01 -8.91314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37717e+04 -1.50795e+04 -1.22922e+05 3.07964e+04 -9.21255e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 -2.81762e+01 1.89827e-04 DD step 177114999 load imb.: force 23.0% Step Time Lambda 177115000 3542300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03359e+03 1.18723e+04 2.36714e+01 6.38538e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36961e+04 -1.50141e+04 -1.22966e+05 3.05635e+04 -9.24029e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 -1.17247e+01 2.02971e-04 DD step 177119999 load imb.: force 20.8% Step Time Lambda 177120000 3542400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16494e+03 1.18770e+04 9.74023e+00 4.66029e+01 -8.92643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41239e+04 -1.50329e+04 -1.23323e+05 3.05144e+04 -9.28084e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 -5.26600e+01 1.95021e-04 DD step 177124999 load imb.: force 22.6% Step Time Lambda 177125000 3542500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96667e+03 1.18563e+04 1.41674e+01 7.11267e+01 -8.96867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36430e+04 -1.49678e+04 -1.23389e+05 3.09126e+04 -9.24767e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 2.99404e+01 1.97220e-04 DD step 177129999 load imb.: force 20.6% Step Time Lambda 177130000 3542600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16475e+03 1.18763e+04 1.49470e+01 5.97565e+01 -8.93109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38989e+04 -1.50606e+04 -1.23155e+05 3.08731e+04 -9.22817e+04 Temperature Pressure (bar) Constr. rmsd 3.02374e+02 6.47954e+01 2.00795e-04 DD step 177134999 load imb.: force 19.9% Step Time Lambda 177135000 3542700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12180e+03 1.17782e+04 2.31163e+01 7.69987e+01 -8.96737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40598e+04 -1.50262e+04 -1.23760e+05 3.02532e+04 -9.35063e+04 Temperature Pressure (bar) Constr. rmsd 2.96303e+02 -5.52752e+01 1.92095e-04 DD step 177139999 load imb.: force 21.2% Step Time Lambda 177140000 3542800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99739e+03 1.18652e+04 2.35934e+01 6.84745e+01 -8.92239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37840e+04 -1.49585e+04 -1.23012e+05 3.07591e+04 -9.22526e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 7.77470e+01 1.90983e-04 DD step 177144999 load imb.: force 21.5% Step Time Lambda 177145000 3542900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99531e+03 1.18612e+04 2.42550e+01 5.95059e+01 -8.91759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34839e+04 -1.49109e+04 -1.22631e+05 3.02458e+04 -9.23848e+04 Temperature Pressure (bar) Constr. rmsd 2.96230e+02 -1.31282e+01 1.90901e-04 DD step 177149999 load imb.: force 23.1% Step Time Lambda 177150000 3543000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99867e+03 1.18398e+04 1.33650e+01 4.71498e+01 -8.95271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32655e+04 -1.50714e+04 -1.22965e+05 3.07002e+04 -9.22648e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 -1.38419e+02 1.89544e-04 DD step 177154999 load imb.: force 21.8% Step Time Lambda 177155000 3543100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14299e+03 1.20256e+04 1.28222e+01 5.21849e+01 -8.89220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44771e+04 -1.50149e+04 -1.23180e+05 3.03054e+04 -9.28749e+04 Temperature Pressure (bar) Constr. rmsd 2.96815e+02 7.33103e+01 2.00787e-04 DD step 177159999 load imb.: force 24.0% Step Time Lambda 177160000 3543200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16068e+03 1.19245e+04 1.80948e+01 5.83838e+01 -8.95261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34895e+04 -1.50019e+04 -1.22856e+05 3.09326e+04 -9.19233e+04 Temperature Pressure (bar) Constr. rmsd 3.02958e+02 -6.28234e+01 2.07282e-04 DD step 177164999 load imb.: force 19.1% Step Time Lambda 177165000 3543300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12060e+03 1.19824e+04 2.36086e+01 7.62779e+01 -8.91601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39203e+04 -1.49867e+04 -1.22864e+05 3.08453e+04 -9.20189e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 2.56763e+01 1.97586e-04 DD step 177169999 load imb.: force 19.8% Step Time Lambda 177170000 3543400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15201e+03 1.19425e+04 1.31692e+01 5.79127e+01 -8.90546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43022e+04 -1.51152e+04 -1.23307e+05 3.07100e+04 -9.25966e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 8.46855e+00 1.86687e-04 DD step 177174999 load imb.: force 22.6% Step Time Lambda 177175000 3543500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07079e+03 1.18534e+04 9.69834e+00 6.52348e+01 -8.95227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33778e+04 -1.49472e+04 -1.22849e+05 3.11628e+04 -9.16858e+04 Temperature Pressure (bar) Constr. rmsd 3.05212e+02 -2.00328e+01 1.97018e-04 DD step 177179999 load imb.: force 18.9% Step Time Lambda 177180000 3543600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97361e+03 1.19730e+04 2.08166e+01 4.85806e+01 -8.93980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46127e+04 -1.50442e+04 -1.24039e+05 3.05631e+04 -9.34758e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 1.84427e+01 1.91552e-04 DD step 177184999 load imb.: force 23.3% Step Time Lambda 177185000 3543700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80855e+03 1.19204e+04 1.40605e+01 5.55758e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38132e+04 -1.50233e+04 -1.23420e+05 3.13248e+04 -9.20951e+04 Temperature Pressure (bar) Constr. rmsd 3.06799e+02 4.58753e+01 1.99297e-04 DD step 177189999 load imb.: force 22.4% Step Time Lambda 177190000 3543800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07245e+03 1.15950e+04 1.58584e+01 6.00706e+01 -8.91849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32651e+04 -1.48698e+04 -1.22577e+05 3.06465e+04 -9.19300e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 -1.18854e+00 1.99893e-04 DD step 177194999 load imb.: force 23.7% Step Time Lambda 177195000 3543900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95452e+03 1.17491e+04 1.62244e+01 5.89197e+01 -8.91958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39546e+04 -1.50276e+04 -1.23399e+05 3.02631e+04 -9.31361e+04 Temperature Pressure (bar) Constr. rmsd 2.96400e+02 2.49746e+01 1.75019e-04 DD step 177199999 load imb.: force 21.3% Step Time Lambda 177200000 3544000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98833e+03 1.15961e+04 2.86484e+01 7.21109e+01 -8.94632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27262e+04 -1.48321e+04 -1.22336e+05 3.09663e+04 -9.13700e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 -2.15157e+01 1.98887e-04 DD step 177204999 load imb.: force 22.6% Step Time Lambda 177205000 3544100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93389e+03 1.18273e+04 1.59182e+01 5.41728e+01 -8.95169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39143e+04 -1.48963e+04 -1.23496e+05 3.02914e+04 -9.32047e+04 Temperature Pressure (bar) Constr. rmsd 2.96678e+02 1.75703e+01 2.00426e-04 DD step 177209999 load imb.: force 21.6% Step Time Lambda 177210000 3544200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05915e+03 1.18078e+04 1.12657e+01 5.30748e+01 -8.94836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38242e+04 -1.48744e+04 -1.23251e+05 3.00186e+04 -9.32323e+04 Temperature Pressure (bar) Constr. rmsd 2.94006e+02 -3.93686e+01 1.96482e-04 DD step 177214999 load imb.: force 21.6% Step Time Lambda 177215000 3544300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03639e+03 1.17125e+04 2.04897e+01 5.81474e+01 -8.93355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40932e+04 -1.50119e+04 -1.23613e+05 3.03293e+04 -9.32838e+04 Temperature Pressure (bar) Constr. rmsd 2.97049e+02 -1.85625e+01 2.00121e-04 DD step 177219999 load imb.: force 19.3% Step Time Lambda 177220000 3544400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98794e+03 1.19696e+04 2.22324e+01 8.46388e+01 -8.94407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41422e+04 -1.51020e+04 -1.23620e+05 3.06568e+04 -9.29637e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 -6.71201e+00 1.96185e-04 DD step 177224999 load imb.: force 22.1% Step Time Lambda 177225000 3544500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81657e+03 1.20453e+04 1.57121e+01 7.80995e+01 -8.87210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43079e+04 -1.48405e+04 -1.22914e+05 3.07445e+04 -9.21692e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 7.06226e+01 1.94050e-04 DD step 177229999 load imb.: force 24.5% Step Time Lambda 177230000 3544600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05132e+03 1.20343e+04 3.36173e+01 5.12512e+01 -8.91885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35720e+04 -1.50652e+04 -1.22655e+05 3.05530e+04 -9.21023e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 6.84223e+00 2.03643e-04 DD step 177234999 load imb.: force 19.8% Step Time Lambda 177235000 3544700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16532e+03 1.21149e+04 3.13052e+01 4.99916e+01 -8.93589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41366e+04 -1.50905e+04 -1.23225e+05 3.10559e+04 -9.21687e+04 Temperature Pressure (bar) Constr. rmsd 3.04164e+02 -3.33682e+01 2.02541e-04 DD step 177239999 load imb.: force 20.1% Step Time Lambda 177240000 3544800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86952e+03 1.16584e+04 1.47863e+01 7.15617e+01 -8.90514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35195e+04 -1.48384e+04 -1.22795e+05 3.05305e+04 -9.22645e+04 Temperature Pressure (bar) Constr. rmsd 2.99019e+02 -4.36075e+01 2.01999e-04 DD step 177244999 load imb.: force 22.1% Step Time Lambda 177245000 3544900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07363e+03 1.20388e+04 6.03002e+00 6.47751e+01 -8.91604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41657e+04 -1.50526e+04 -1.23195e+05 3.07798e+04 -9.24156e+04 Temperature Pressure (bar) Constr. rmsd 3.01461e+02 6.43738e+01 2.04473e-04 DD step 177249999 load imb.: force 23.2% Step Time Lambda 177250000 3545000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10447e+03 1.21296e+04 1.74797e+01 6.23957e+01 -8.87097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41320e+04 -1.50101e+04 -1.22538e+05 3.05400e+04 -9.19977e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -5.00600e+00 2.09843e-04 DD step 177254999 load imb.: force 21.0% Step Time Lambda 177255000 3545100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16362e+03 1.19288e+04 2.61891e+01 7.43918e+01 -8.88146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38341e+04 -1.51034e+04 -1.22559e+05 3.06526e+04 -9.19065e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 1.13752e+02 1.97223e-04 DD step 177259999 load imb.: force 20.0% Step Time Lambda 177260000 3545200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87351e+03 1.18410e+04 2.39965e+01 4.81401e+01 -8.88880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47167e+04 -1.50761e+04 -1.23894e+05 3.01986e+04 -9.36955e+04 Temperature Pressure (bar) Constr. rmsd 2.95769e+02 1.12417e+02 2.10400e-04 DD step 177264999 load imb.: force 20.4% Step Time Lambda 177265000 3545300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22309e+03 1.18370e+04 2.08670e+01 5.16757e+01 -8.99686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36495e+04 -1.50158e+04 -1.23501e+05 3.08968e+04 -9.26045e+04 Temperature Pressure (bar) Constr. rmsd 3.02607e+02 8.47574e+00 1.93670e-04 DD step 177269999 load imb.: force 21.3% Step Time Lambda 177270000 3545400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00972e+03 1.19507e+04 2.40660e+01 5.10046e+01 -8.92131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34470e+04 -1.49237e+04 -1.22548e+05 3.02636e+04 -9.22848e+04 Temperature Pressure (bar) Constr. rmsd 2.96405e+02 -6.27086e+01 2.02205e-04 DD step 177274999 load imb.: force 20.8% Step Time Lambda 177275000 3545500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80701e+03 1.21118e+04 2.89429e+01 4.41748e+01 -8.95840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41954e+04 -1.52263e+04 -1.24014e+05 3.05163e+04 -9.34975e+04 Temperature Pressure (bar) Constr. rmsd 2.98880e+02 -7.87468e+01 1.93447e-04 DD step 177279999 load imb.: force 19.8% Step Time Lambda 177280000 3545600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26174e+03 1.19759e+04 5.33202e+00 3.93197e+01 -8.96046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42006e+04 -1.50894e+04 -1.23612e+05 3.05711e+04 -9.30412e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 1.40286e+02 2.06715e-04 DD step 177284999 load imb.: force 20.4% Step Time Lambda 177285000 3545700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14578e+03 1.17635e+04 2.46641e+01 6.56656e+01 -8.91689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31596e+04 -1.48886e+04 -1.22218e+05 3.07767e+04 -9.14408e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 7.99592e+00 1.87847e-04 DD step 177289999 load imb.: force 20.7% Step Time Lambda 177290000 3545800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28706e+03 1.20878e+04 1.40027e+01 9.16070e+01 -8.98445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42338e+04 -1.53577e+04 -1.23956e+05 3.02254e+04 -9.37302e+04 Temperature Pressure (bar) Constr. rmsd 2.96031e+02 -3.51959e+01 2.05317e-04 DD step 177294999 load imb.: force 20.7% Step Time Lambda 177295000 3545900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85951e+03 1.18501e+04 1.95477e+01 4.37262e+01 -8.89218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37731e+04 -1.49617e+04 -1.22884e+05 3.05078e+04 -9.23760e+04 Temperature Pressure (bar) Constr. rmsd 2.98796e+02 -2.89264e+01 1.86329e-04 DD step 177299999 load imb.: force 21.4% Step Time Lambda 177300000 3546000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04542e+03 1.20262e+04 1.95924e+01 4.95949e+01 -8.96919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41312e+04 -1.50245e+04 -1.23707e+05 3.03702e+04 -9.33366e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 3.05602e+01 2.02092e-04 DD step 177304999 load imb.: force 22.9% Step Time Lambda 177305000 3546100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17712e+03 1.16787e+04 1.58424e+01 6.96816e+01 -8.94270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33937e+04 -1.49224e+04 -1.22802e+05 3.09087e+04 -9.18929e+04 Temperature Pressure (bar) Constr. rmsd 3.02724e+02 3.10126e+01 1.93991e-04 DD step 177309999 load imb.: force 22.4% Step Time Lambda 177310000 3546200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95312e+03 1.19872e+04 1.13595e+01 6.99554e+01 -8.91550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41254e+04 -1.50392e+04 -1.23298e+05 3.12946e+04 -9.20033e+04 Temperature Pressure (bar) Constr. rmsd 3.06502e+02 3.17222e+01 2.02463e-04 DD step 177314999 load imb.: force 21.9% Step Time Lambda 177315000 3546300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10141e+03 1.18354e+04 1.71550e+01 7.18099e+01 -8.91174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.50821e+04 -1.23465e+05 3.08538e+04 -9.26110e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 -5.95874e+01 1.97843e-04 DD step 177319999 load imb.: force 19.5% Step Time Lambda 177320000 3546400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09881e+03 1.19917e+04 1.45012e+01 6.63289e+01 -8.95201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42816e+04 -1.51632e+04 -1.23794e+05 3.01209e+04 -9.36726e+04 Temperature Pressure (bar) Constr. rmsd 2.95007e+02 3.36780e+01 2.01312e-04 DD step 177324999 load imb.: force 19.4% Step Time Lambda 177325000 3546500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94373e+03 1.20087e+04 1.54111e+01 6.79821e+01 -8.88774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37838e+04 -1.49073e+04 -1.22533e+05 3.04674e+04 -9.20654e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 -2.26334e+00 1.98705e-04 DD step 177329999 load imb.: force 21.7% Step Time Lambda 177330000 3546600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04993e+03 1.19653e+04 2.19928e+01 7.43351e+01 -8.91530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42797e+04 -1.50570e+04 -1.23378e+05 3.03896e+04 -9.29885e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 1.67138e+01 1.89119e-04 DD step 177334999 load imb.: force 22.4% Step Time Lambda 177335000 3546700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87495e+03 1.19390e+04 2.94945e+01 5.64887e+01 -8.93357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42838e+04 -1.49685e+04 -1.23688e+05 3.09967e+04 -9.26914e+04 Temperature Pressure (bar) Constr. rmsd 3.03585e+02 1.00710e+01 2.04459e-04 DD step 177339999 load imb.: force 22.3% Step Time Lambda 177340000 3546800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95867e+03 1.21578e+04 1.46516e+01 6.12760e+01 -8.96726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44852e+04 -1.51478e+04 -1.24113e+05 3.05800e+04 -9.35331e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 -5.03863e+01 1.95116e-04 DD step 177344999 load imb.: force 24.0% Step Time Lambda 177345000 3546900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03039e+03 1.19381e+04 2.08715e+01 3.93504e+01 -8.98404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48147e+04 -1.50350e+04 -1.24661e+05 3.06944e+04 -9.39669e+04 Temperature Pressure (bar) Constr. rmsd 3.00625e+02 7.78706e+01 1.89422e-04 DD step 177349999 load imb.: force 22.1% Step Time Lambda 177350000 3547000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09659e+03 1.18737e+04 1.49931e+01 7.42322e+01 -8.89938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40725e+04 -1.50476e+04 -1.23054e+05 3.04991e+04 -9.25552e+04 Temperature Pressure (bar) Constr. rmsd 2.98712e+02 5.26136e+00 1.97122e-04 DD step 177354999 load imb.: force 18.6% Step Time Lambda 177355000 3547100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07221e+03 1.19002e+04 1.07714e+01 5.54637e+01 -8.92899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42605e+04 -1.50442e+04 -1.23556e+05 3.06509e+04 -9.29051e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 3.49965e+01 1.99814e-04 DD step 177359999 load imb.: force 22.0% Step Time Lambda 177360000 3547200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06069e+03 1.18650e+04 2.00781e+01 4.90102e+01 -8.91033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37437e+04 -1.48933e+04 -1.22745e+05 3.07904e+04 -9.19551e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -1.17965e+01 1.97167e-04 DD step 177364999 load imb.: force 24.7% Step Time Lambda 177365000 3547300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99456e+03 1.15958e+04 7.38335e+00 5.45420e+01 -8.92261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35094e+04 -1.49712e+04 -1.23054e+05 3.04908e+04 -9.25636e+04 Temperature Pressure (bar) Constr. rmsd 2.98630e+02 2.11614e+01 1.87133e-04 DD step 177369999 load imb.: force 22.6% Step Time Lambda 177370000 3547400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21330e+03 1.21765e+04 1.50724e+01 6.79952e+01 -8.93487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48363e+04 -1.51784e+04 -1.23891e+05 3.08471e+04 -9.30434e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 -1.40029e+01 1.92254e-04 DD step 177374999 load imb.: force 22.9% Step Time Lambda 177375000 3547500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04704e+03 1.22295e+04 1.41645e+01 5.11618e+01 -8.94140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44427e+04 -1.50435e+04 -1.23558e+05 3.04531e+04 -9.31052e+04 Temperature Pressure (bar) Constr. rmsd 2.98261e+02 -5.46861e+01 2.00696e-04 DD step 177379999 load imb.: force 21.4% Step Time Lambda 177380000 3547600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04595e+03 1.17848e+04 2.26533e+01 5.72414e+01 -8.92884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38828e+04 -1.50136e+04 -1.23274e+05 3.04976e+04 -9.27765e+04 Temperature Pressure (bar) Constr. rmsd 2.98697e+02 -6.32641e+01 1.95906e-04 DD step 177384999 load imb.: force 21.0% Step Time Lambda 177385000 3547700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04362e+03 1.16435e+04 1.65010e+01 6.29894e+01 -8.97339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36072e+04 -1.49156e+04 -1.23490e+05 3.01291e+04 -9.33610e+04 Temperature Pressure (bar) Constr. rmsd 2.95088e+02 1.37774e+01 1.76850e-04 DD step 177389999 load imb.: force 20.2% Step Time Lambda 177390000 3547800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21423e+03 1.20853e+04 3.42850e+01 6.08390e+01 -8.96195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42103e+04 -1.51056e+04 -1.23541e+05 3.10110e+04 -9.25297e+04 Temperature Pressure (bar) Constr. rmsd 3.03725e+02 -8.47527e+01 2.01558e-04 DD step 177394999 load imb.: force 19.6% Step Time Lambda 177395000 3547900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98690e+03 1.19977e+04 1.51270e+01 4.63844e+01 -8.96872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39352e+04 -1.50620e+04 -1.23638e+05 3.08339e+04 -9.28045e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 1.08544e+01 2.04668e-04 DD step 177399999 load imb.: force 20.3% Step Time Lambda 177400000 3548000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98974e+03 1.18223e+04 1.19102e+01 6.39241e+01 -8.93892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43554e+04 -1.50139e+04 -1.23871e+05 3.08721e+04 -9.29986e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 5.44707e+01 1.96803e-04 DD step 177404999 load imb.: force 20.4% Step Time Lambda 177405000 3548100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11503e+03 1.19291e+04 2.09667e+01 4.62290e+01 -8.94463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38423e+04 -1.51180e+04 -1.23295e+05 3.05350e+04 -9.27603e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 -6.74249e+01 2.02629e-04 DD step 177409999 load imb.: force 21.9% Step Time Lambda 177410000 3548200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98601e+03 1.17888e+04 1.32672e+01 5.98344e+01 -8.92961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40369e+04 -1.50684e+04 -1.23553e+05 3.08011e+04 -9.27524e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 -7.59704e+00 2.01093e-04 DD step 177414999 load imb.: force 22.3% Step Time Lambda 177415000 3548300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94040e+03 1.18834e+04 3.15214e+01 4.96933e+01 -8.95216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39989e+04 -1.50889e+04 -1.23704e+05 3.04236e+04 -9.32808e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 3.33334e+01 1.95676e-04 DD step 177419999 load imb.: force 25.3% Step Time Lambda 177420000 3548400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09989e+03 1.18647e+04 2.17454e+01 5.52134e+01 -8.96194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41584e+04 -1.49217e+04 -1.23658e+05 3.08154e+04 -9.28427e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 6.28136e+01 1.99855e-04 DD step 177424999 load imb.: force 21.9% Step Time Lambda 177425000 3548500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06052e+03 1.19671e+04 2.33184e+01 7.10080e+01 -8.93760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.50457e+04 -1.23916e+05 3.06547e+04 -9.32608e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 -1.50411e+01 2.00833e-04 DD step 177429999 load imb.: force 22.6% Step Time Lambda 177430000 3548600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83358e+03 1.18721e+04 3.02370e+01 4.26983e+01 -8.90620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37366e+04 -1.50311e+04 -1.23051e+05 3.06560e+04 -9.23952e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 -9.67744e+01 1.88719e-04 Writing checkpoint, step 177430360 at Tue Apr 7 19:07:38 2015 DD step 177434999 load imb.: force 21.3% Step Time Lambda 177435000 3548700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96863e+03 1.18627e+04 2.70483e+01 5.51661e+01 -8.90824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42532e+04 -1.49272e+04 -1.23349e+05 3.06377e+04 -9.27116e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 2.96072e+01 2.07473e-04 DD step 177439999 load imb.: force 24.3% Step Time Lambda 177440000 3548800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98798e+03 1.19415e+04 1.73223e+01 7.55062e+01 -8.94740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37832e+04 -1.51317e+04 -1.23367e+05 3.08591e+04 -9.25074e+04 Temperature Pressure (bar) Constr. rmsd 3.02238e+02 -6.76056e+01 1.87663e-04 DD step 177444999 load imb.: force 20.4% Step Time Lambda 177445000 3548900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09237e+03 1.18288e+04 1.61084e+01 4.71691e+01 -8.94651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42154e+04 -1.50712e+04 -1.23767e+05 3.03602e+04 -9.34070e+04 Temperature Pressure (bar) Constr. rmsd 2.97351e+02 4.27860e+01 1.99127e-04 DD step 177449999 load imb.: force 21.8% Step Time Lambda 177450000 3549000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24171e+03 1.17232e+04 1.51949e+01 4.52158e+01 -8.93834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37190e+04 -1.49521e+04 -1.23029e+05 3.09085e+04 -9.21207e+04 Temperature Pressure (bar) Constr. rmsd 3.02721e+02 -3.75894e+01 1.99485e-04 DD step 177454999 load imb.: force 21.6% Step Time Lambda 177455000 3549100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16023e+03 1.20328e+04 3.50662e+01 4.41874e+01 -8.96065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41335e+04 -1.51149e+04 -1.23583e+05 3.07884e+04 -9.27943e+04 Temperature Pressure (bar) Constr. rmsd 3.01545e+02 -1.01252e+02 2.00435e-04 DD step 177459999 load imb.: force 21.8% Step Time Lambda 177460000 3549200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00900e+03 1.17484e+04 1.38729e+01 4.34282e+01 -8.96507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43409e+04 -1.50121e+04 -1.24189e+05 3.09376e+04 -9.32515e+04 Temperature Pressure (bar) Constr. rmsd 3.03006e+02 3.37254e+01 1.98297e-04 DD step 177464999 load imb.: force 23.7% Step Time Lambda 177465000 3549300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96111e+03 1.18292e+04 1.95174e+01 9.58822e+01 -8.90571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37671e+04 -1.48090e+04 -1.22727e+05 3.05214e+04 -9.22060e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 -6.72701e+00 1.88251e-04 DD step 177469999 load imb.: force 21.5% Step Time Lambda 177470000 3549400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16315e+03 1.19115e+04 9.74289e+00 6.64853e+01 -8.91109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36863e+04 -1.50323e+04 -1.22679e+05 3.09379e+04 -9.17406e+04 Temperature Pressure (bar) Constr. rmsd 3.03009e+02 5.18701e+01 2.00491e-04 DD step 177474999 load imb.: force 21.8% Step Time Lambda 177475000 3549500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01910e+03 1.20720e+04 1.57600e+01 5.37364e+01 -8.98012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41839e+04 -1.51714e+04 -1.23996e+05 3.10989e+04 -9.28971e+04 Temperature Pressure (bar) Constr. rmsd 3.04586e+02 -6.96094e+01 2.01158e-04 DD step 177479999 load imb.: force 21.2% Step Time Lambda 177480000 3549600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11261e+03 1.18663e+04 2.29549e+01 5.93361e+01 -8.94883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39705e+04 -1.49577e+04 -1.23355e+05 3.04696e+04 -9.28857e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 3.05895e+01 2.00071e-04 DD step 177484999 load imb.: force 21.6% Step Time Lambda 177485000 3549700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85086e+03 1.17919e+04 1.65268e+01 6.08600e+01 -8.94832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.49896e+04 -1.23765e+05 3.08350e+04 -9.29303e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 -5.12886e+01 2.03511e-04 DD step 177489999 load imb.: force 22.1% Step Time Lambda 177490000 3549800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09702e+03 1.19548e+04 2.19662e+01 5.16540e+01 -8.91702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44791e+04 -1.52213e+04 -1.23745e+05 3.01780e+04 -9.35672e+04 Temperature Pressure (bar) Constr. rmsd 2.95566e+02 7.08481e+01 1.94903e-04 DD step 177494999 load imb.: force 19.8% Step Time Lambda 177495000 3549900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05814e+03 1.19528e+04 1.88199e+01 4.97264e+01 -8.90080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46660e+04 -1.50753e+04 -1.23670e+05 3.03788e+04 -9.32910e+04 Temperature Pressure (bar) Constr. rmsd 2.97533e+02 -3.86751e+01 1.89925e-04 DD step 177499999 load imb.: force 20.1% Step Time Lambda 177500000 3550000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08578e+03 1.20132e+04 1.04502e+01 6.76785e+01 -8.89353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47432e+04 -1.50806e+04 -1.23582e+05 3.03476e+04 -9.32346e+04 Temperature Pressure (bar) Constr. rmsd 2.97227e+02 3.88321e+01 2.03485e-04 DD step 177504999 load imb.: force 26.0% Step Time Lambda 177505000 3550100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03220e+03 1.18841e+04 2.11074e+01 4.55403e+01 -8.98929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40613e+04 -1.51048e+04 -1.24076e+05 3.07715e+04 -9.33046e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 -4.39962e+01 1.96124e-04 DD step 177509999 load imb.: force 19.2% Step Time Lambda 177510000 3550200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09686e+03 1.18518e+04 2.27330e+01 5.68026e+01 -8.97905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39118e+04 -1.49653e+04 -1.23639e+05 3.06030e+04 -9.30363e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 -1.29415e-01 1.99724e-04 DD step 177514999 load imb.: force 19.2% Step Time Lambda 177515000 3550300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13138e+03 1.18628e+04 1.46016e+01 4.75689e+01 -8.89685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29940e+04 -1.48828e+04 -1.21789e+05 3.08087e+04 -9.09802e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 4.44915e+01 1.96697e-04 DD step 177519999 load imb.: force 21.3% Step Time Lambda 177520000 3550400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10275e+03 1.20397e+04 1.61687e+01 5.17800e+01 -8.94489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38928e+04 -1.51452e+04 -1.23277e+05 3.10644e+04 -9.22122e+04 Temperature Pressure (bar) Constr. rmsd 3.04248e+02 -1.01497e+01 1.95055e-04 DD step 177524999 load imb.: force 22.3% Step Time Lambda 177525000 3550500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11825e+03 1.19060e+04 2.70174e+01 6.07168e+01 -9.00846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36649e+04 -1.50118e+04 -1.23649e+05 3.07770e+04 -9.28723e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 1.54890e+01 1.93862e-04 DD step 177529999 load imb.: force 23.8% Step Time Lambda 177530000 3550600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04304e+03 1.19211e+04 1.51394e+01 5.41382e+01 -8.97789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41334e+04 -1.50647e+04 -1.23944e+05 3.10018e+04 -9.29418e+04 Temperature Pressure (bar) Constr. rmsd 3.03635e+02 -1.02932e+02 1.90882e-04 DD step 177534999 load imb.: force 21.6% Step Time Lambda 177535000 3550700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13940e+03 1.20331e+04 1.81753e+01 5.35229e+01 -8.97484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41008e+04 -1.51792e+04 -1.23784e+05 2.99056e+04 -9.38787e+04 Temperature Pressure (bar) Constr. rmsd 2.92898e+02 3.07352e+01 1.93280e-04 DD step 177539999 load imb.: force 20.9% Step Time Lambda 177540000 3550800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11813e+03 1.18679e+04 1.51271e+01 4.63808e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41285e+04 -1.51343e+04 -1.23422e+05 3.04005e+04 -9.30210e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 1.76732e+01 1.99823e-04 DD step 177544999 load imb.: force 19.4% Step Time Lambda 177545000 3550900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99035e+03 1.20635e+04 2.01347e+01 5.05066e+01 -8.92905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42535e+04 -1.51606e+04 -1.23580e+05 3.08307e+04 -9.27494e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 -1.91940e+01 1.95795e-04 DD step 177549999 load imb.: force 23.4% Step Time Lambda 177550000 3551000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03465e+03 1.17926e+04 1.36247e+01 6.05534e+01 -8.92836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38951e+04 -1.50054e+04 -1.23283e+05 3.05460e+04 -9.27366e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 4.70867e+01 1.92173e-04 DD step 177554999 load imb.: force 23.5% Step Time Lambda 177555000 3551100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12830e+03 1.18717e+04 1.74836e+01 5.58132e+01 -8.96623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40121e+04 -1.50723e+04 -1.23673e+05 3.11287e+04 -9.25446e+04 Temperature Pressure (bar) Constr. rmsd 3.04878e+02 9.23969e+00 1.90081e-04 DD step 177559999 load imb.: force 21.2% Step Time Lambda 177560000 3551200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16114e+03 1.18852e+04 2.35133e+01 7.04720e+01 -8.94727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39152e+04 -1.50565e+04 -1.23304e+05 3.05807e+04 -9.27233e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 6.32465e+00 1.98146e-04 DD step 177564999 load imb.: force 22.7% Step Time Lambda 177565000 3551300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93323e+03 1.19043e+04 1.03187e+01 6.21770e+01 -8.87489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39451e+04 -1.48955e+04 -1.22680e+05 3.07103e+04 -9.19692e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 4.93293e+01 1.88991e-04 DD step 177569999 load imb.: force 23.7% Step Time Lambda 177570000 3551400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04677e+03 1.20891e+04 1.63431e+01 4.36078e+01 -8.92252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40219e+04 -1.50711e+04 -1.23122e+05 3.08780e+04 -9.22443e+04 Temperature Pressure (bar) Constr. rmsd 3.02423e+02 -1.54974e+01 1.98728e-04 DD step 177574999 load imb.: force 24.4% Step Time Lambda 177575000 3551500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90429e+03 1.18989e+04 2.82039e+01 6.45033e+01 -8.91073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39949e+04 -1.50128e+04 -1.23219e+05 3.04171e+04 -9.28020e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -5.23647e+01 2.01287e-04 DD step 177579999 load imb.: force 20.2% Step Time Lambda 177580000 3551600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94742e+03 1.20004e+04 2.81674e+01 5.52232e+01 -8.95723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.50718e+04 -1.24105e+05 3.10939e+04 -9.30114e+04 Temperature Pressure (bar) Constr. rmsd 3.04537e+02 3.25486e+01 1.96031e-04 DD step 177584999 load imb.: force 21.4% Step Time Lambda 177585000 3551700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16796e+03 1.19879e+04 2.13861e+01 6.91130e+01 -8.92623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41989e+04 -1.52321e+04 -1.23447e+05 3.07278e+04 -9.27191e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 6.28042e+00 1.89594e-04 DD step 177589999 load imb.: force 21.4% Step Time Lambda 177590000 3551800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91432e+03 1.19415e+04 1.38934e+01 6.67368e+01 -8.87949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40104e+04 -1.51202e+04 -1.22989e+05 3.01672e+04 -9.28219e+04 Temperature Pressure (bar) Constr. rmsd 2.95461e+02 5.58352e+00 1.95327e-04 DD step 177594999 load imb.: force 22.0% Step Time Lambda 177595000 3551900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07455e+03 1.20733e+04 1.83896e+01 5.57089e+01 -8.93943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37620e+04 -1.51090e+04 -1.23043e+05 3.08050e+04 -9.22382e+04 Temperature Pressure (bar) Constr. rmsd 3.01708e+02 -1.03993e+02 1.91035e-04 DD step 177599999 load imb.: force 22.0% Step Time Lambda 177600000 3552000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07594e+03 1.15942e+04 1.81299e+01 4.89487e+01 -8.85246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34521e+04 -1.50189e+04 -1.22258e+05 3.03787e+04 -9.18798e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -7.99791e+01 1.94704e-04 DD step 177604999 load imb.: force 19.1% Step Time Lambda 177605000 3552100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09935e+03 1.18508e+04 8.69813e+00 7.01002e+01 -8.94023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36885e+04 -1.49360e+04 -1.22998e+05 3.05160e+04 -9.24818e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -5.63509e+00 1.97410e-04 DD step 177609999 load imb.: force 25.8% Step Time Lambda 177610000 3552200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32294e+03 1.18578e+04 1.45562e+01 6.94246e+01 -8.94247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.51331e+04 -1.23297e+05 3.04080e+04 -9.28887e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 2.08936e+01 1.96181e-04 DD step 177614999 load imb.: force 22.0% Step Time Lambda 177615000 3552300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02309e+03 1.20387e+04 1.67338e+01 6.68046e+01 -8.94795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38834e+04 -1.51717e+04 -1.23389e+05 3.02828e+04 -9.31065e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 2.54177e+01 1.95316e-04 DD step 177619999 load imb.: force 20.2% Step Time Lambda 177620000 3552400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09299e+03 1.20007e+04 1.44316e+01 5.45454e+01 -8.93169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40954e+04 -1.49964e+04 -1.23246e+05 3.04167e+04 -9.28293e+04 Temperature Pressure (bar) Constr. rmsd 2.97904e+02 1.70019e+01 1.88609e-04 DD step 177624999 load imb.: force 21.3% Step Time Lambda 177625000 3552500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11705e+03 1.16686e+04 1.45599e+01 4.27933e+01 -8.95894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35633e+04 -1.49785e+04 -1.23288e+05 3.07256e+04 -9.25626e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 3.58532e+01 1.96652e-04 DD step 177629999 load imb.: force 20.8% Step Time Lambda 177630000 3552600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16969e+03 1.19144e+04 1.32409e+01 7.37644e+01 -8.96954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36670e+04 -1.50596e+04 -1.23251e+05 3.05263e+04 -9.27245e+04 Temperature Pressure (bar) Constr. rmsd 2.98978e+02 -7.86960e+01 1.88990e-04 DD step 177634999 load imb.: force 23.7% Step Time Lambda 177635000 3552700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15365e+03 1.20103e+04 3.48638e+01 6.14890e+01 -8.91629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39333e+04 -1.50122e+04 -1.22848e+05 3.02523e+04 -9.25957e+04 Temperature Pressure (bar) Constr. rmsd 2.96294e+02 1.42276e+01 1.90318e-04 DD step 177639999 load imb.: force 20.2% Step Time Lambda 177640000 3552800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03161e+03 1.18532e+04 9.76434e+00 6.36873e+01 -8.94829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36048e+04 -1.50411e+04 -1.23171e+05 3.07924e+04 -9.23782e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 -1.85723e+01 1.99702e-04 DD step 177644999 load imb.: force 23.0% Step Time Lambda 177645000 3552900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03820e+03 1.19506e+04 1.10791e+01 7.60718e+01 -8.88101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45298e+04 -1.50945e+04 -1.23358e+05 3.05993e+04 -9.27592e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 1.89642e+01 2.06660e-04 DD step 177649999 load imb.: force 21.2% Step Time Lambda 177650000 3553000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20148e+03 1.19466e+04 1.16677e+01 6.58213e+01 -8.96437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34560e+04 -1.50031e+04 -1.22877e+05 3.07840e+04 -9.20932e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 -4.93307e+01 2.06062e-04 DD step 177654999 load imb.: force 21.9% Step Time Lambda 177655000 3553100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01918e+03 1.19563e+04 1.33980e+01 6.12410e+01 -8.92311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38312e+04 -1.49863e+04 -1.22998e+05 3.11240e+04 -9.18745e+04 Temperature Pressure (bar) Constr. rmsd 3.04832e+02 4.06049e+01 1.99850e-04 DD step 177659999 load imb.: force 21.5% Step Time Lambda 177660000 3553200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16036e+03 1.17188e+04 1.03443e+01 7.31031e+01 -8.94889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35094e+04 -1.49826e+04 -1.23018e+05 3.10003e+04 -9.20180e+04 Temperature Pressure (bar) Constr. rmsd 3.03621e+02 -6.47310e+00 2.06548e-04 DD step 177664999 load imb.: force 20.9% Step Time Lambda 177665000 3553300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14338e+03 1.20716e+04 1.88779e+01 6.18355e+01 -8.93348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45398e+04 -1.50833e+04 -1.23662e+05 3.05977e+04 -9.30645e+04 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 -1.19905e+01 1.99963e-04 DD step 177669999 load imb.: force 21.9% Step Time Lambda 177670000 3553400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98059e+03 1.17254e+04 1.47149e+01 6.91650e+01 -8.96093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32976e+04 -1.47238e+04 -1.22841e+05 3.06019e+04 -9.22390e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 -3.29712e+01 2.03992e-04 DD step 177674999 load imb.: force 21.7% Step Time Lambda 177675000 3553500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11206e+03 1.19714e+04 1.70273e+01 6.35498e+01 -8.91706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41186e+04 -1.50925e+04 -1.23218e+05 3.03926e+04 -9.28251e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 -3.38615e+01 1.99244e-04 DD step 177679999 load imb.: force 23.1% Step Time Lambda 177680000 3553600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14270e+03 1.18084e+04 2.50704e+01 5.00392e+01 -8.93780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39722e+04 -1.49478e+04 -1.23272e+05 3.07782e+04 -9.24934e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 -1.05604e+02 2.00224e-04 DD step 177684999 load imb.: force 18.8% Step Time Lambda 177685000 3553700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00897e+03 1.21294e+04 1.84152e+01 5.13787e+01 -8.97968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39860e+04 -1.51209e+04 -1.23695e+05 3.02305e+04 -9.34649e+04 Temperature Pressure (bar) Constr. rmsd 2.96081e+02 1.91946e+01 1.89884e-04 DD step 177689999 load imb.: force 22.6% Step Time Lambda 177690000 3553800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91009e+03 1.15778e+04 1.16882e+01 2.96502e+01 -8.87080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37164e+04 -1.49021e+04 -1.22797e+05 3.06817e+04 -9.21157e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 1.87807e+01 1.91525e-04 DD step 177694999 load imb.: force 25.1% Step Time Lambda 177695000 3553900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80874e+03 1.18687e+04 1.30029e+01 6.43615e+01 -8.94935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36596e+04 -1.48250e+04 -1.23223e+05 3.07596e+04 -9.24637e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 -6.66258e+00 1.89018e-04 DD step 177699999 load imb.: force 25.9% Step Time Lambda 177700000 3554000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99623e+03 1.19868e+04 2.65433e+01 6.52776e+01 -8.92700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41110e+04 -1.49411e+04 -1.23247e+05 3.04546e+04 -9.27927e+04 Temperature Pressure (bar) Constr. rmsd 2.98275e+02 5.82206e+01 1.86373e-04 DD step 177704999 load imb.: force 20.3% Step Time Lambda 177705000 3554100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03459e+03 1.20782e+04 1.62618e+01 5.26243e+01 -9.00979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41544e+04 -1.51038e+04 -1.24174e+05 3.06724e+04 -9.35020e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 7.40097e+01 2.03057e-04 DD step 177709999 load imb.: force 23.9% Step Time Lambda 177710000 3554200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12879e+03 1.16985e+04 1.34442e+01 5.32104e+01 -8.92922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36658e+04 -1.49567e+04 -1.23021e+05 3.10089e+04 -9.20119e+04 Temperature Pressure (bar) Constr. rmsd 3.03705e+02 7.51069e+01 1.93282e-04 DD step 177714999 load imb.: force 20.4% Step Time Lambda 177715000 3554300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09525e+03 1.19124e+04 1.36087e+01 4.39698e+01 -8.91261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38147e+04 -1.50761e+04 -1.22952e+05 3.06284e+04 -9.23233e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -5.72509e+01 1.82375e-04 DD step 177719999 load imb.: force 21.0% Step Time Lambda 177720000 3554400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17381e+03 1.20521e+04 1.05295e+01 3.83830e+01 -8.92429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38124e+04 -1.51198e+04 -1.22900e+05 3.05771e+04 -9.23231e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 6.93012e+01 1.86785e-04 DD step 177724999 load imb.: force 20.4% Step Time Lambda 177725000 3554500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03074e+03 1.18114e+04 1.45372e+01 6.34931e+01 -8.96346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37030e+04 -1.49957e+04 -1.23413e+05 3.02710e+04 -9.31422e+04 Temperature Pressure (bar) Constr. rmsd 2.96477e+02 8.98409e-01 2.01944e-04 DD step 177729999 load imb.: force 24.5% Step Time Lambda 177730000 3554600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13618e+03 1.16924e+04 1.76794e+01 6.91524e+01 -8.93451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38672e+04 -1.50094e+04 -1.23306e+05 3.06482e+04 -9.26581e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 -7.38754e+01 1.96708e-04 DD step 177734999 load imb.: force 25.8% Step Time Lambda 177735000 3554700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06594e+03 1.17982e+04 1.17743e+01 6.33912e+01 -8.88168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40076e+04 -1.49196e+04 -1.22805e+05 3.06529e+04 -9.21518e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 7.01577e+01 2.10670e-04 DD step 177739999 load imb.: force 23.6% Step Time Lambda 177740000 3554800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96871e+03 1.19839e+04 1.15928e+01 4.44872e+01 -8.92246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42208e+04 -1.51591e+04 -1.23596e+05 3.06956e+04 -9.29001e+04 Temperature Pressure (bar) Constr. rmsd 3.00636e+02 -3.48664e+01 1.95602e-04 DD step 177744999 load imb.: force 22.8% Step Time Lambda 177745000 3554900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94661e+03 1.17826e+04 1.23907e+01 7.62506e+01 -8.91379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42511e+04 -1.49790e+04 -1.23550e+05 3.06266e+04 -9.29235e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 -1.14913e+01 1.93414e-04 DD step 177749999 load imb.: force 22.2% Step Time Lambda 177750000 3555000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10701e+03 1.21260e+04 1.38851e+01 4.03037e+01 -8.89656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37352e+04 -1.51912e+04 -1.22605e+05 3.05924e+04 -9.20125e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 6.38102e+01 2.04909e-04 DD step 177754999 load imb.: force 22.2% Step Time Lambda 177755000 3555100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14157e+03 1.18236e+04 3.21109e+01 4.62310e+01 -8.97677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39452e+04 -1.50568e+04 -1.23726e+05 3.00606e+04 -9.36656e+04 Temperature Pressure (bar) Constr. rmsd 2.94417e+02 -8.62708e+01 1.85676e-04 DD step 177759999 load imb.: force 23.9% Step Time Lambda 177760000 3555200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01252e+03 1.18932e+04 1.64108e+01 7.22555e+01 -8.99225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41854e+04 -1.50883e+04 -1.24202e+05 3.06352e+04 -9.35667e+04 Temperature Pressure (bar) Constr. rmsd 3.00044e+02 1.05070e+01 2.04040e-04 DD step 177764999 load imb.: force 22.0% Step Time Lambda 177765000 3555300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98210e+03 1.19198e+04 7.70550e+00 7.04928e+01 -8.93148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38281e+04 -1.50620e+04 -1.23225e+05 3.10700e+04 -9.21548e+04 Temperature Pressure (bar) Constr. rmsd 3.04303e+02 9.64950e+00 1.99535e-04 DD step 177769999 load imb.: force 25.7% Step Time Lambda 177770000 3555400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12218e+03 1.16608e+04 2.33450e+01 5.31244e+01 -8.87878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36457e+04 -1.50816e+04 -1.22656e+05 3.02757e+04 -9.23800e+04 Temperature Pressure (bar) Constr. rmsd 2.96524e+02 -5.31854e+01 1.88107e-04 DD step 177774999 load imb.: force 21.4% Step Time Lambda 177775000 3555500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97334e+03 1.20366e+04 1.59337e+01 8.10636e+01 -8.93235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35672e+04 -1.51120e+04 -1.22896e+05 3.07812e+04 -9.21145e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 3.43338e+01 1.85195e-04 DD step 177779999 load imb.: force 22.8% Step Time Lambda 177780000 3555600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07808e+03 1.19517e+04 1.33895e+01 7.18015e+01 -8.91188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39825e+04 -1.51020e+04 -1.23088e+05 3.05646e+04 -9.25238e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -4.24099e+01 1.95327e-04 DD step 177784999 load imb.: force 23.2% Step Time Lambda 177785000 3555700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32777e+03 1.19377e+04 1.77356e+01 5.87641e+01 -8.89296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41200e+04 -1.51655e+04 -1.22873e+05 3.09236e+04 -9.19496e+04 Temperature Pressure (bar) Constr. rmsd 3.02870e+02 4.48913e+01 2.03595e-04 DD step 177789999 load imb.: force 22.2% Step Time Lambda 177790000 3555800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91684e+03 1.19522e+04 9.69384e+00 9.27648e+01 -8.92316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48136e+04 -1.48304e+04 -1.23904e+05 3.02381e+04 -9.36660e+04 Temperature Pressure (bar) Constr. rmsd 2.96155e+02 3.05405e+01 1.89689e-04 DD step 177794999 load imb.: force 19.1% Step Time Lambda 177795000 3555900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98868e+03 1.18828e+04 2.81795e+01 6.59348e+01 -8.94719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41075e+04 -1.49320e+04 -1.23546e+05 3.06749e+04 -9.28708e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 8.03841e+01 2.04028e-04 DD step 177799999 load imb.: force 21.2% Step Time Lambda 177800000 3556000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06624e+03 1.19741e+04 1.32131e+01 3.64419e+01 -8.92991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39902e+04 -1.50698e+04 -1.23269e+05 3.10354e+04 -9.22337e+04 Temperature Pressure (bar) Constr. rmsd 3.03964e+02 -7.03161e+01 1.95415e-04 DD step 177804999 load imb.: force 24.1% Step Time Lambda 177805000 3556100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14658e+03 1.17994e+04 1.23334e+01 5.75943e+01 -8.92607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39373e+04 -1.50926e+04 -1.23275e+05 3.04359e+04 -9.28387e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 -9.73552e+00 1.95715e-04 DD step 177809999 load imb.: force 25.1% Step Time Lambda 177810000 3556200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05345e+03 1.18710e+04 1.43411e+01 5.97994e+01 -8.96043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31686e+04 -1.48253e+04 -1.22600e+05 3.06086e+04 -9.19911e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 -7.21355e+00 1.93274e-04 DD step 177814999 load imb.: force 24.3% Step Time Lambda 177815000 3556300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97207e+03 1.18965e+04 1.04907e+01 4.86784e+01 -8.97069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36559e+04 -1.49018e+04 -1.23337e+05 3.06698e+04 -9.26672e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 7.26827e+01 1.95055e-04 DD step 177819999 load imb.: force 22.6% Step Time Lambda 177820000 3556400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10400e+03 1.19499e+04 1.18257e+01 5.15604e+01 -8.99442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42412e+04 -1.50955e+04 -1.24164e+05 3.06363e+04 -9.35274e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 2.82011e+00 1.97707e-04 DD step 177824999 load imb.: force 22.9% Step Time Lambda 177825000 3556500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21950e+03 1.18677e+04 2.26963e+01 6.26206e+01 -8.93445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39686e+04 -1.49852e+04 -1.23126e+05 3.06750e+04 -9.24508e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -2.78288e+01 1.98470e-04 DD step 177829999 load imb.: force 19.1% Step Time Lambda 177830000 3556600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11519e+03 1.18405e+04 1.71472e+01 6.30253e+01 -8.95424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34994e+04 -1.49147e+04 -1.22921e+05 3.08514e+04 -9.20692e+04 Temperature Pressure (bar) Constr. rmsd 3.02162e+02 -1.18852e+01 2.06122e-04 DD step 177834999 load imb.: force 19.8% Step Time Lambda 177835000 3556700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95108e+03 1.20270e+04 1.50952e+01 5.16285e+01 -8.86891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41182e+04 -1.50117e+04 -1.22774e+05 3.04262e+04 -9.23479e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 -7.07578e+00 1.99161e-04 DD step 177839999 load imb.: force 19.6% Step Time Lambda 177840000 3556800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95169e+03 1.17681e+04 1.52483e+01 5.12933e+01 -8.89239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37617e+04 -1.49545e+04 -1.22854e+05 3.09953e+04 -9.18584e+04 Temperature Pressure (bar) Constr. rmsd 3.03571e+02 2.52245e+01 2.04035e-04 DD step 177844999 load imb.: force 21.2% Step Time Lambda 177845000 3556900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82704e+03 1.18526e+04 1.77721e+01 4.64169e+01 -8.94480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37273e+04 -1.51166e+04 -1.23548e+05 3.09155e+04 -9.26325e+04 Temperature Pressure (bar) Constr. rmsd 3.02789e+02 1.53034e+01 1.89239e-04 DD step 177849999 load imb.: force 18.8% Step Time Lambda 177850000 3557000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05927e+03 1.17920e+04 1.65663e+01 4.83216e+01 -8.95313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.50230e+04 -1.23559e+05 3.07384e+04 -9.28209e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -4.60970e+01 2.01962e-04 DD step 177854999 load imb.: force 20.4% Step Time Lambda 177855000 3557100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06045e+03 1.16631e+04 2.88132e+01 6.73786e+01 -9.00622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34329e+04 -1.47309e+04 -1.23406e+05 3.03502e+04 -9.30561e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 4.22024e+00 2.03052e-04 DD step 177859999 load imb.: force 21.3% Step Time Lambda 177860000 3557200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26565e+03 1.19272e+04 8.42940e+00 6.08669e+01 -8.98724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37152e+04 -1.50548e+04 -1.23380e+05 3.03658e+04 -9.30144e+04 Temperature Pressure (bar) Constr. rmsd 2.97406e+02 1.30292e+01 1.98362e-04 DD step 177864999 load imb.: force 21.0% Step Time Lambda 177865000 3557300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22830e+03 1.15849e+04 1.78246e+01 4.65426e+01 -8.92869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34464e+04 -1.49148e+04 -1.22771e+05 3.07847e+04 -9.19859e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 -7.85057e+01 1.91357e-04 DD step 177869999 load imb.: force 19.5% Step Time Lambda 177870000 3557400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08711e+03 1.18054e+04 2.61462e+01 6.81157e+01 -8.97444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38719e+04 -1.50150e+04 -1.23645e+05 3.04338e+04 -9.32107e+04 Temperature Pressure (bar) Constr. rmsd 2.98072e+02 -7.26310e+01 1.95032e-04 DD step 177874999 load imb.: force 22.0% Step Time Lambda 177875000 3557500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99644e+03 1.17827e+04 1.85245e+01 6.43565e+01 -8.92022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44754e+04 -1.51005e+04 -1.23916e+05 3.10656e+04 -9.28506e+04 Temperature Pressure (bar) Constr. rmsd 3.04260e+02 5.55444e+01 2.00119e-04 DD step 177879999 load imb.: force 24.6% Step Time Lambda 177880000 3557600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01038e+03 1.21017e+04 1.75644e+01 7.65413e+01 -8.90586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46808e+04 -1.51302e+04 -1.23663e+05 3.06121e+04 -9.30513e+04 Temperature Pressure (bar) Constr. rmsd 2.99818e+02 2.89884e+01 1.97456e-04 DD step 177884999 load imb.: force 24.3% Step Time Lambda 177885000 3557700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06741e+03 1.17517e+04 1.52015e+01 6.21685e+01 -8.95264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39369e+04 -1.48557e+04 -1.23423e+05 3.06822e+04 -9.27404e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 -8.02250e+01 1.94101e-04 Writing checkpoint, step 177888410 at Tue Apr 7 19:22:38 2015 DD step 177889999 load imb.: force 21.4% Step Time Lambda 177890000 3557800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30624e+03 1.18485e+04 1.66508e+01 5.11523e+01 -9.01194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33316e+04 -1.50355e+04 -1.23264e+05 3.01942e+04 -9.30697e+04 Temperature Pressure (bar) Constr. rmsd 2.95726e+02 4.39225e+01 1.79317e-04 DD step 177894999 load imb.: force 22.6% Step Time Lambda 177895000 3557900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20776e+03 1.17443e+04 1.92422e+01 4.93326e+01 -8.88896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39908e+04 -1.50208e+04 -1.22880e+05 3.10385e+04 -9.18419e+04 Temperature Pressure (bar) Constr. rmsd 3.03995e+02 2.13634e+01 1.98027e-04 DD step 177899999 load imb.: force 23.5% Step Time Lambda 177900000 3558000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99673e+03 1.18186e+04 1.67752e+01 6.10220e+01 -8.89976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38301e+04 -1.50777e+04 -1.23012e+05 3.09174e+04 -9.20948e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 1.35154e+02 2.03667e-04 DD step 177904999 load imb.: force 19.7% Step Time Lambda 177905000 3558100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91175e+03 1.19048e+04 2.31302e+01 4.56933e+01 -8.91430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39372e+04 -1.49311e+04 -1.23126e+05 3.05071e+04 -9.26189e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 1.08073e+01 1.83580e-04 DD step 177909999 load imb.: force 21.3% Step Time Lambda 177910000 3558200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99923e+03 1.16979e+04 2.00222e+01 5.13352e+01 -8.96734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35242e+04 -1.49125e+04 -1.23342e+05 3.08335e+04 -9.25080e+04 Temperature Pressure (bar) Constr. rmsd 3.01987e+02 4.77441e+01 2.06346e-04 DD step 177914999 load imb.: force 20.9% Step Time Lambda 177915000 3558300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06465e+03 1.17517e+04 2.58024e+01 6.38840e+01 -8.94561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37856e+04 -1.48568e+04 -1.23192e+05 3.07992e+04 -9.23933e+04 Temperature Pressure (bar) Constr. rmsd 3.01650e+02 1.87069e+01 1.84377e-04 DD step 177919999 load imb.: force 17.6% Step Time Lambda 177920000 3558400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04148e+03 1.18244e+04 3.54964e+01 5.12054e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38106e+04 -1.48466e+04 -1.22897e+05 3.09497e+04 -9.19472e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 -5.06687e+01 1.87255e-04 DD step 177924999 load imb.: force 25.2% Step Time Lambda 177925000 3558500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94577e+03 1.22159e+04 1.82374e+01 5.88001e+01 -8.93172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38231e+04 -1.50435e+04 -1.22945e+05 3.02523e+04 -9.26930e+04 Temperature Pressure (bar) Constr. rmsd 2.96294e+02 6.88657e+01 1.89944e-04 DD step 177929999 load imb.: force 21.1% Step Time Lambda 177930000 3558600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00830e+03 1.18736e+04 2.67267e+01 5.32674e+01 -8.94677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39837e+04 -1.50361e+04 -1.23526e+05 3.07218e+04 -9.28039e+04 Temperature Pressure (bar) Constr. rmsd 3.00892e+02 -6.21520e+00 1.95176e-04 DD step 177934999 load imb.: force 20.5% Step Time Lambda 177935000 3558700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97263e+03 1.18281e+04 9.86137e+00 5.83740e+01 -8.94199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35665e+04 -1.49615e+04 -1.23079e+05 3.04585e+04 -9.26204e+04 Temperature Pressure (bar) Constr. rmsd 2.98314e+02 -8.64227e+00 1.94091e-04 DD step 177939999 load imb.: force 21.8% Step Time Lambda 177940000 3558800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05177e+03 1.19120e+04 2.57059e+01 4.62880e+01 -8.92681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40458e+04 -1.50227e+04 -1.23301e+05 3.07980e+04 -9.25029e+04 Temperature Pressure (bar) Constr. rmsd 3.01639e+02 4.65449e+01 2.07948e-04 DD step 177944999 load imb.: force 21.1% Step Time Lambda 177945000 3558900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00241e+03 1.18635e+04 1.45086e+01 6.01236e+01 -8.90424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34913e+04 -1.49072e+04 -1.22500e+05 3.08162e+04 -9.16841e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 -5.86131e+01 2.07355e-04 DD step 177949999 load imb.: force 23.1% Step Time Lambda 177950000 3559000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16876e+03 1.18395e+04 2.57371e+01 2.77920e+01 -8.97274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35372e+04 -1.50781e+04 -1.23281e+05 3.07161e+04 -9.25649e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 -5.06277e+01 1.99305e-04 DD step 177954999 load imb.: force 21.7% Step Time Lambda 177955000 3559100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23715e+03 1.19137e+04 1.50953e+01 7.76540e+01 -8.96035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44670e+04 -1.50337e+04 -1.23861e+05 3.07429e+04 -9.31177e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 9.61230e+01 1.98305e-04 DD step 177959999 load imb.: force 23.5% Step Time Lambda 177960000 3559200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92915e+03 1.18841e+04 1.61791e+01 3.74721e+01 -8.91928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41613e+04 -1.49352e+04 -1.23422e+05 3.04016e+04 -9.30208e+04 Temperature Pressure (bar) Constr. rmsd 2.97756e+02 8.37047e+00 1.86087e-04 DD step 177964999 load imb.: force 22.7% Step Time Lambda 177965000 3559300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07781e+03 1.20425e+04 8.62079e+00 5.90450e+01 -8.96987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34508e+04 -1.49894e+04 -1.22951e+05 3.02152e+04 -9.27356e+04 Temperature Pressure (bar) Constr. rmsd 2.95931e+02 -2.31024e+01 2.05612e-04 DD step 177969999 load imb.: force 20.3% Step Time Lambda 177970000 3559400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15947e+03 1.16566e+04 2.56632e+01 5.15837e+01 -8.91719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36093e+04 -1.50293e+04 -1.22917e+05 3.09481e+04 -9.19691e+04 Temperature Pressure (bar) Constr. rmsd 3.03109e+02 3.16379e+01 2.06182e-04 DD step 177974999 load imb.: force 21.2% Step Time Lambda 177975000 3559500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90670e+03 1.19466e+04 2.22130e+01 5.03298e+01 -8.94085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40106e+04 -1.49785e+04 -1.23472e+05 3.04333e+04 -9.30385e+04 Temperature Pressure (bar) Constr. rmsd 2.98067e+02 1.29573e+02 2.13040e-04 DD step 177979999 load imb.: force 24.8% Step Time Lambda 177980000 3559600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06046e+03 1.19020e+04 2.10749e+01 5.86612e+01 -8.92746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41966e+04 -1.50216e+04 -1.23451e+05 3.08811e+04 -9.25695e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 8.60688e+00 1.85233e-04 DD step 177984999 load imb.: force 22.8% Step Time Lambda 177985000 3559700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89615e+03 1.22077e+04 2.05755e+01 9.33565e+01 -8.92522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45064e+04 -1.50653e+04 -1.23606e+05 3.04243e+04 -9.31819e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 -5.79815e+00 2.04630e-04 DD step 177989999 load imb.: force 24.9% Step Time Lambda 177990000 3559800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12305e+03 1.19796e+04 1.51782e+01 5.37764e+01 -8.98295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37495e+04 -1.50353e+04 -1.23443e+05 3.08911e+04 -9.25517e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 -5.86033e+01 1.92841e-04 DD step 177994999 load imb.: force 21.1% Step Time Lambda 177995000 3559900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25191e+03 1.18558e+04 1.26315e+01 6.16741e+01 -8.94686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33832e+04 -1.50082e+04 -1.22678e+05 3.06237e+04 -9.20543e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 1.03513e+01 1.92343e-04 DD step 177999999 load imb.: force 21.1% Step Time Lambda 178000000 3560000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04914e+03 1.18000e+04 2.59043e+01 5.34320e+01 -8.88669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41332e+04 -1.48529e+04 -1.22925e+05 3.05439e+04 -9.23807e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -3.91973e+01 2.00060e-04 DD step 178004999 load imb.: force 22.6% Step Time Lambda 178005000 3560100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10607e+03 1.18957e+04 1.35010e+01 5.13182e+01 -8.97348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36947e+04 -1.49785e+04 -1.23341e+05 3.03730e+04 -9.29682e+04 Temperature Pressure (bar) Constr. rmsd 2.97477e+02 1.28724e+01 1.93638e-04 DD step 178009999 load imb.: force 23.5% Step Time Lambda 178010000 3560200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15249e+03 1.19389e+04 2.26551e+01 5.56891e+01 -8.91035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45179e+04 -1.51754e+04 -1.23627e+05 3.10569e+04 -9.25701e+04 Temperature Pressure (bar) Constr. rmsd 3.04175e+02 -1.74054e+01 1.94669e-04 DD step 178014999 load imb.: force 21.7% Step Time Lambda 178015000 3560300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16750e+03 1.20484e+04 9.38999e+00 9.18122e+01 -8.92676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44666e+04 -1.50135e+04 -1.23430e+05 3.02128e+04 -9.32177e+04 Temperature Pressure (bar) Constr. rmsd 2.95908e+02 4.51221e+01 1.95809e-04 DD step 178019999 load imb.: force 20.3% Step Time Lambda 178020000 3560400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00512e+03 1.20707e+04 3.02306e+01 5.24860e+01 -8.94626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41375e+04 -1.50079e+04 -1.23449e+05 3.06382e+04 -9.28113e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 2.11841e+01 1.93716e-04 DD step 178024999 load imb.: force 24.5% Step Time Lambda 178025000 3560500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17201e+03 1.17142e+04 2.21498e+01 3.50024e+01 -8.94461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33966e+04 -1.49572e+04 -1.22856e+05 3.13119e+04 -9.15445e+04 Temperature Pressure (bar) Constr. rmsd 3.06673e+02 1.90915e+01 1.96702e-04 DD step 178029999 load imb.: force 22.9% Step Time Lambda 178030000 3560600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12034e+03 1.20440e+04 1.55766e+01 5.40146e+01 -8.90174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41552e+04 -1.50473e+04 -1.22986e+05 3.08378e+04 -9.21480e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 1.21753e+02 1.97074e-04 DD step 178034999 load imb.: force 19.8% Step Time Lambda 178035000 3560700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19138e+03 1.21633e+04 9.86432e+00 4.92807e+01 -8.98906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39853e+04 -1.51560e+04 -1.23618e+05 3.03545e+04 -9.32636e+04 Temperature Pressure (bar) Constr. rmsd 2.97296e+02 3.06927e+01 2.03056e-04 DD step 178039999 load imb.: force 21.8% Step Time Lambda 178040000 3560800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06052e+03 1.19057e+04 1.33197e+01 6.44206e+01 -8.92142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35488e+04 -1.50571e+04 -1.22776e+05 3.09846e+04 -9.17916e+04 Temperature Pressure (bar) Constr. rmsd 3.03466e+02 -4.10622e+01 1.98310e-04 DD step 178044999 load imb.: force 22.5% Step Time Lambda 178045000 3560900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16355e+03 1.20611e+04 1.47395e+01 5.57515e+01 -8.89960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43056e+04 -1.51155e+04 -1.23122e+05 3.04000e+04 -9.27221e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 1.00713e+02 1.94115e-04 DD step 178049999 load imb.: force 20.5% Step Time Lambda 178050000 3561000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01996e+03 1.20067e+04 3.27655e+01 5.40773e+01 -8.96312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36000e+04 -1.49690e+04 -1.23087e+05 3.03420e+04 -9.27447e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 3.10203e+01 1.90178e-04 DD step 178054999 load imb.: force 22.8% Step Time Lambda 178055000 3561100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16885e+03 1.19242e+04 1.46836e+01 6.41962e+01 -8.92721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39956e+04 -1.50217e+04 -1.23118e+05 3.04036e+04 -9.27140e+04 Temperature Pressure (bar) Constr. rmsd 2.97776e+02 -4.77280e+01 1.93270e-04 DD step 178059999 load imb.: force 23.4% Step Time Lambda 178060000 3561200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07931e+03 1.18398e+04 1.09157e+01 5.34041e+01 -8.97409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34864e+04 -1.49877e+04 -1.23232e+05 3.04540e+04 -9.27776e+04 Temperature Pressure (bar) Constr. rmsd 2.98270e+02 -3.90032e+01 1.95040e-04 DD step 178064999 load imb.: force 20.5% Step Time Lambda 178065000 3561300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96809e+03 1.17387e+04 1.68614e+01 5.68485e+01 -8.94990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40284e+04 -1.48870e+04 -1.23634e+05 3.05445e+04 -9.30893e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -5.65053e+00 1.97901e-04 DD step 178069999 load imb.: force 20.1% Step Time Lambda 178070000 3561400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12352e+03 1.19729e+04 1.29045e+01 4.45278e+01 -8.98078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42312e+04 -1.50694e+04 -1.23955e+05 3.05440e+04 -9.34106e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 3.11281e+01 1.99850e-04 DD step 178074999 load imb.: force 19.0% Step Time Lambda 178075000 3561500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08784e+03 1.20613e+04 1.93348e+01 4.64084e+01 -8.94139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47075e+04 -1.51056e+04 -1.24012e+05 3.09225e+04 -9.30896e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 -4.85673e+00 2.00416e-04 DD step 178079999 load imb.: force 24.7% Step Time Lambda 178080000 3561600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14148e+03 1.17927e+04 1.43215e+01 3.60701e+01 -8.97590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42199e+04 -1.50808e+04 -1.24075e+05 3.06623e+04 -9.34129e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 1.06895e+02 2.01885e-04 DD step 178084999 load imb.: force 18.7% Step Time Lambda 178085000 3561700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01577e+03 1.19461e+04 1.33116e+01 4.46126e+01 -8.92255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45299e+04 -1.50772e+04 -1.23813e+05 3.05166e+04 -9.32962e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 8.77492e+01 1.90678e-04 DD step 178089999 load imb.: force 23.7% Step Time Lambda 178090000 3561800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12403e+03 1.18854e+04 1.91262e+01 5.07743e+01 -8.93486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43936e+04 -1.50374e+04 -1.23700e+05 3.06541e+04 -9.30462e+04 Temperature Pressure (bar) Constr. rmsd 3.00229e+02 2.96074e+01 2.02901e-04 DD step 178094999 load imb.: force 21.3% Step Time Lambda 178095000 3561900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11497e+03 1.20527e+04 3.37877e+01 5.25852e+01 -8.93705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44583e+04 -1.50830e+04 -1.23658e+05 3.08934e+04 -9.27644e+04 Temperature Pressure (bar) Constr. rmsd 3.02573e+02 2.52414e+01 1.90928e-04 DD step 178099999 load imb.: force 21.3% Step Time Lambda 178100000 3562000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11765e+03 1.18337e+04 1.52673e+01 5.50442e+01 -8.94532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36989e+04 -1.50529e+04 -1.23183e+05 3.04638e+04 -9.27195e+04 Temperature Pressure (bar) Constr. rmsd 2.98366e+02 1.12312e+01 1.88294e-04 DD step 178104999 load imb.: force 21.2% Step Time Lambda 178105000 3562100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13860e+03 1.19288e+04 2.98566e+01 5.30586e+01 -8.95200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31724e+04 -1.51400e+04 -1.22682e+05 3.01603e+04 -9.25219e+04 Temperature Pressure (bar) Constr. rmsd 2.95393e+02 -3.58574e+01 1.91946e-04 DD step 178109999 load imb.: force 19.6% Step Time Lambda 178110000 3562200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87137e+03 1.18502e+04 1.55409e+01 5.75500e+01 -8.92111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38121e+04 -1.49183e+04 -1.23147e+05 3.02583e+04 -9.28885e+04 Temperature Pressure (bar) Constr. rmsd 2.96353e+02 -7.31688e+01 1.90840e-04 DD step 178114999 load imb.: force 23.5% Step Time Lambda 178115000 3562300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18943e+03 1.18992e+04 2.15693e+01 5.56938e+01 -8.91433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40755e+04 -1.50963e+04 -1.23149e+05 3.09325e+04 -9.22166e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 -4.17079e+01 2.09434e-04 DD step 178119999 load imb.: force 20.1% Step Time Lambda 178120000 3562400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10971e+03 1.18200e+04 1.72017e+01 6.31172e+01 -8.98487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36822e+04 -1.51798e+04 -1.23701e+05 3.06888e+04 -9.30119e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 -1.11763e+02 1.98926e-04 DD step 178124999 load imb.: force 19.6% Step Time Lambda 178125000 3562500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91536e+03 1.18437e+04 1.75737e+01 5.98538e+01 -8.92761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38954e+04 -1.49583e+04 -1.23293e+05 3.05964e+04 -9.26968e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 1.02039e+02 2.08118e-04 DD step 178129999 load imb.: force 19.8% Step Time Lambda 178130000 3562600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21309e+03 1.19361e+04 2.88020e+01 6.07525e+01 -8.97368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46651e+04 -1.51102e+04 -1.24273e+05 3.10739e+04 -9.31995e+04 Temperature Pressure (bar) Constr. rmsd 3.04341e+02 1.20618e+02 1.95179e-04 DD step 178134999 load imb.: force 20.8% Step Time Lambda 178135000 3562700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10149e+03 1.18970e+04 1.37991e+01 3.78884e+01 -8.92981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38725e+04 -1.51474e+04 -1.23268e+05 3.08286e+04 -9.24393e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 -8.36371e+01 1.97076e-04 DD step 178139999 load imb.: force 20.9% Step Time Lambda 178140000 3562800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14152e+03 1.18076e+04 1.15016e+01 6.58272e+01 -8.95284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35422e+04 -1.49780e+04 -1.23022e+05 3.09246e+04 -9.20975e+04 Temperature Pressure (bar) Constr. rmsd 3.02879e+02 -4.98689e+01 2.01507e-04 DD step 178144999 load imb.: force 23.0% Step Time Lambda 178145000 3562900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31417e+03 1.18011e+04 1.36861e+01 5.81320e+01 -8.90858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38934e+04 -1.50734e+04 -1.22865e+05 3.05273e+04 -9.23382e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 1.03164e+02 1.89541e-04 DD step 178149999 load imb.: force 20.4% Step Time Lambda 178150000 3563000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07966e+03 1.17216e+04 1.26433e+01 7.79783e+01 -8.93771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33763e+04 -1.48981e+04 -1.22760e+05 3.06901e+04 -9.20695e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 -7.76443e+01 2.07416e-04 DD step 178154999 load imb.: force 18.4% Step Time Lambda 178155000 3563100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17617e+03 1.18564e+04 7.44887e+00 5.47339e+01 -8.95753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41701e+04 -1.50491e+04 -1.23700e+05 3.06754e+04 -9.30243e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 1.52959e+01 2.09533e-04 DD step 178159999 load imb.: force 20.7% Step Time Lambda 178160000 3563200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07523e+03 1.19391e+04 1.25207e+01 7.82791e+01 -8.95120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39277e+04 -1.49862e+04 -1.23321e+05 3.01052e+04 -9.32155e+04 Temperature Pressure (bar) Constr. rmsd 2.94854e+02 5.95089e+01 1.96412e-04 DD step 178164999 load imb.: force 21.4% Step Time Lambda 178165000 3563300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83944e+03 1.20031e+04 1.84332e+01 5.85149e+01 -8.90546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42304e+04 -1.49914e+04 -1.23357e+05 2.99929e+04 -9.33640e+04 Temperature Pressure (bar) Constr. rmsd 2.93754e+02 8.50132e+00 1.87193e-04 DD step 178169999 load imb.: force 23.8% Step Time Lambda 178170000 3563400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07625e+03 1.17580e+04 2.14879e+01 4.72151e+01 -8.95337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42311e+04 -1.49982e+04 -1.23860e+05 3.04988e+04 -9.33613e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 3.22048e+01 1.96607e-04 DD step 178174999 load imb.: force 21.1% Step Time Lambda 178175000 3563500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05306e+03 1.21456e+04 1.59294e+01 5.11740e+01 -8.93974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39995e+04 -1.52056e+04 -1.23337e+05 3.06669e+04 -9.26698e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 7.63360e+01 1.95088e-04 DD step 178179999 load imb.: force 21.3% Step Time Lambda 178180000 3563600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00184e+03 1.21480e+04 1.48970e+01 5.79221e+01 -8.88616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42930e+04 -1.52254e+04 -1.23157e+05 3.08295e+04 -9.23278e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 7.97778e-01 2.11661e-04 DD step 178184999 load imb.: force 26.5% Step Time Lambda 178185000 3563700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86033e+03 1.18176e+04 5.49592e+00 6.67516e+01 -8.94210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36488e+04 -1.48819e+04 -1.23202e+05 3.04574e+04 -9.27441e+04 Temperature Pressure (bar) Constr. rmsd 2.98303e+02 -1.37100e+01 1.91414e-04 DD step 178189999 load imb.: force 21.8% Step Time Lambda 178190000 3563800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03296e+03 1.18712e+04 2.16545e+01 6.39714e+01 -8.90497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39011e+04 -1.49528e+04 -1.22914e+05 3.10750e+04 -9.18389e+04 Temperature Pressure (bar) Constr. rmsd 3.04352e+02 -7.56474e+01 1.94409e-04 DD step 178194999 load imb.: force 22.7% Step Time Lambda 178195000 3563900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21248e+03 1.22439e+04 1.70660e+01 7.15800e+01 -8.91533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.53720e+04 -1.23675e+05 3.02864e+04 -9.33889e+04 Temperature Pressure (bar) Constr. rmsd 2.96628e+02 -8.70139e+01 1.96022e-04 DD step 178199999 load imb.: force 26.9% Step Time Lambda 178200000 3564000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05026e+03 1.19820e+04 1.60486e+01 4.89622e+01 -8.91438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38282e+04 -1.50837e+04 -1.22959e+05 3.08926e+04 -9.20659e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 -9.82947e+01 2.10266e-04 DD step 178204999 load imb.: force 20.5% Step Time Lambda 178205000 3564100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12383e+03 1.16704e+04 2.56022e+01 4.86058e+01 -8.93204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36415e+04 -1.48763e+04 -1.22970e+05 3.11794e+04 -9.17904e+04 Temperature Pressure (bar) Constr. rmsd 3.05374e+02 7.17514e+01 2.00468e-04 DD step 178209999 load imb.: force 28.7% Step Time Lambda 178210000 3564200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09486e+03 1.18038e+04 2.77801e+01 5.70363e+01 -8.91058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35812e+04 -1.49400e+04 -1.22644e+05 3.07095e+04 -9.19341e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -3.44414e+01 2.00902e-04 DD step 178214999 load imb.: force 22.6% Step Time Lambda 178215000 3564300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14105e+03 1.20881e+04 1.64536e+01 5.05064e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40184e+04 -1.51665e+04 -1.23254e+05 3.08971e+04 -9.23571e+04 Temperature Pressure (bar) Constr. rmsd 3.02609e+02 -5.91940e+01 1.93126e-04 DD step 178219999 load imb.: force 20.5% Step Time Lambda 178220000 3564400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02907e+03 1.17299e+04 1.66189e+01 6.02602e+01 -8.92887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40966e+04 -1.50340e+04 -1.23584e+05 3.09752e+04 -9.26084e+04 Temperature Pressure (bar) Constr. rmsd 3.03374e+02 1.57561e+01 1.93479e-04 DD step 178224999 load imb.: force 20.9% Step Time Lambda 178225000 3564500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12235e+03 1.19797e+04 1.21785e+01 5.55886e+01 -8.92290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43476e+04 -1.50817e+04 -1.23488e+05 3.07437e+04 -9.27448e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 -7.21411e+01 1.90298e-04 DD step 178229999 load imb.: force 23.2% Step Time Lambda 178230000 3564600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19266e+03 1.20090e+04 1.43093e+01 7.70637e+01 -8.93035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40267e+04 -1.51892e+04 -1.23226e+05 3.07355e+04 -9.24908e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -1.33524e+01 1.86847e-04 DD step 178234999 load imb.: force 23.9% Step Time Lambda 178235000 3564700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21417e+03 1.20911e+04 1.79838e+01 4.18889e+01 -8.90836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41189e+04 -1.51626e+04 -1.23000e+05 3.13901e+04 -9.16098e+04 Temperature Pressure (bar) Constr. rmsd 3.07438e+02 -6.03783e+01 1.95256e-04 DD step 178239999 load imb.: force 21.3% Step Time Lambda 178240000 3564800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93566e+03 1.18198e+04 2.41552e+01 4.78667e+01 -8.92310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30131e+04 -1.49291e+04 -1.22346e+05 3.06925e+04 -9.16532e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 1.12023e+01 1.97325e-04 DD step 178244999 load imb.: force 21.4% Step Time Lambda 178245000 3564900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92923e+03 1.20141e+04 2.28473e+01 5.08740e+01 -8.91775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38584e+04 -1.50172e+04 -1.23036e+05 3.07664e+04 -9.22696e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 -4.81052e+01 1.83337e-04 DD step 178249999 load imb.: force 24.2% Step Time Lambda 178250000 3565000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97117e+03 1.19602e+04 1.83719e+01 5.33475e+01 -8.89840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41636e+04 -1.49910e+04 -1.23136e+05 3.07045e+04 -9.24310e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -4.94581e+01 2.06612e-04 DD step 178254999 load imb.: force 21.4% Step Time Lambda 178255000 3565100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08441e+03 1.20217e+04 1.01011e+01 6.74079e+01 -8.90185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42825e+04 -1.51701e+04 -1.23287e+05 3.06736e+04 -9.26139e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 2.23418e+01 2.03982e-04 DD step 178259999 load imb.: force 22.4% Step Time Lambda 178260000 3565200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02355e+03 1.20213e+04 1.68102e+01 6.01597e+01 -8.95931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40980e+04 -1.50883e+04 -1.23658e+05 3.07085e+04 -9.29491e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 -7.67477e+01 2.01717e-04 DD step 178264999 load imb.: force 21.1% Step Time Lambda 178265000 3565300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01774e+03 1.19970e+04 1.53152e+01 6.96687e+01 -8.92448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41094e+04 -1.51269e+04 -1.23381e+05 3.10151e+04 -9.23662e+04 Temperature Pressure (bar) Constr. rmsd 3.03765e+02 -6.78025e+01 1.99333e-04 DD step 178269999 load imb.: force 21.0% Step Time Lambda 178270000 3565400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02701e+03 1.19367e+04 1.48527e+01 5.80509e+01 -8.93079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44781e+04 -1.49675e+04 -1.23717e+05 3.14473e+04 -9.22695e+04 Temperature Pressure (bar) Constr. rmsd 3.07999e+02 1.72116e+01 1.99787e-04 DD step 178274999 load imb.: force 21.0% Step Time Lambda 178275000 3565500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13813e+03 1.17998e+04 1.27696e+01 6.77088e+01 -8.95427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36437e+04 -1.49692e+04 -1.23137e+05 3.07809e+04 -9.23562e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 1.59171e+02 1.90465e-04 DD step 178279999 load imb.: force 22.7% Step Time Lambda 178280000 3565600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04514e+03 1.19213e+04 1.50454e+01 4.51730e+01 -8.85200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38382e+04 -1.50020e+04 -1.22333e+05 3.08920e+04 -9.14415e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -1.45835e+02 1.85492e-04 DD step 178284999 load imb.: force 21.8% Step Time Lambda 178285000 3565700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29970e+03 1.16041e+04 1.05420e+01 4.45696e+01 -8.88470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37640e+04 -1.50093e+04 -1.22661e+05 3.03037e+04 -9.23576e+04 Temperature Pressure (bar) Constr. rmsd 2.96798e+02 7.18249e+01 1.84886e-04 DD step 178289999 load imb.: force 20.5% Step Time Lambda 178290000 3565800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09964e+03 1.19072e+04 1.77058e+01 4.47942e+01 -8.89711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38361e+04 -1.49521e+04 -1.22690e+05 3.04481e+04 -9.22419e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 1.30945e+01 1.88002e-04 DD step 178294999 load imb.: force 22.9% Step Time Lambda 178295000 3565900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08324e+03 1.19552e+04 1.20693e+01 7.73725e+01 -8.93609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40996e+04 -1.50076e+04 -1.23340e+05 3.08777e+04 -9.24625e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 4.21819e+01 2.00581e-04 DD step 178299999 load imb.: force 23.0% Step Time Lambda 178300000 3566000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86494e+03 1.20912e+04 1.66022e+01 4.51462e+01 -8.85429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46472e+04 -1.49766e+04 -1.23149e+05 3.05460e+04 -9.26029e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 -2.16297e+01 1.91182e-04 DD step 178304999 load imb.: force 22.0% Step Time Lambda 178305000 3566100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93108e+03 1.17210e+04 2.47089e+01 4.76609e+01 -8.91688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39586e+04 -1.49636e+04 -1.23367e+05 3.06373e+04 -9.27293e+04 Temperature Pressure (bar) Constr. rmsd 3.00065e+02 -4.15231e+01 1.95006e-04 DD step 178309999 load imb.: force 22.6% Step Time Lambda 178310000 3566200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06379e+03 1.18372e+04 1.84211e+01 5.85816e+01 -8.87001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47518e+04 -1.50148e+04 -1.23489e+05 3.08450e+04 -9.26437e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 7.66006e+01 1.98077e-04 DD step 178314999 load imb.: force 22.8% Step Time Lambda 178315000 3566300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08978e+03 1.17174e+04 1.58440e+01 6.44335e+01 -8.96515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34287e+04 -1.50034e+04 -1.23196e+05 3.04833e+04 -9.27128e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 -6.68103e+01 1.89726e-04 DD step 178319999 load imb.: force 20.8% Step Time Lambda 178320000 3566400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00289e+03 1.17589e+04 2.94571e+01 4.76511e+01 -8.91114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37635e+04 -1.48549e+04 -1.22891e+05 3.06545e+04 -9.22364e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 1.81551e+01 1.99416e-04 DD step 178324999 load imb.: force 21.6% Step Time Lambda 178325000 3566500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10407e+03 1.20482e+04 1.82272e+01 5.85523e+01 -8.96485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41090e+04 -1.50201e+04 -1.23549e+05 3.09364e+04 -9.26122e+04 Temperature Pressure (bar) Constr. rmsd 3.02994e+02 1.04341e+01 2.00331e-04 DD step 178329999 load imb.: force 20.7% Step Time Lambda 178330000 3566600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00959e+03 1.20216e+04 1.87098e+01 5.50927e+01 -8.95450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40614e+04 -1.52185e+04 -1.23720e+05 3.04038e+04 -9.33162e+04 Temperature Pressure (bar) Constr. rmsd 2.97778e+02 5.03677e+01 1.97813e-04 DD step 178334999 load imb.: force 23.0% Step Time Lambda 178335000 3566700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14955e+03 1.20503e+04 1.74428e+01 5.79466e+01 -8.97419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40490e+04 -1.50830e+04 -1.23599e+05 3.01329e+04 -9.34658e+04 Temperature Pressure (bar) Constr. rmsd 2.95125e+02 4.57759e+01 1.93760e-04 DD step 178339999 load imb.: force 21.9% Step Time Lambda 178340000 3566800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04548e+03 1.18285e+04 1.76172e+01 7.85951e+01 -9.00607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39823e+04 -1.49148e+04 -1.23988e+05 3.04385e+04 -9.35492e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 4.41343e+01 1.99957e-04 DD step 178344999 load imb.: force 23.2% Step Time Lambda 178345000 3566900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06496e+03 1.17033e+04 1.52719e+01 6.16451e+01 -8.94927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35789e+04 -1.50065e+04 -1.23233e+05 3.04907e+04 -9.27423e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -2.75364e+01 1.98762e-04 Writing checkpoint, step 178346475 at Tue Apr 7 19:37:38 2015 DD step 178349999 load imb.: force 19.2% Step Time Lambda 178350000 3567000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81380e+03 1.17620e+04 1.11334e+01 8.34791e+01 -8.94079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43734e+04 -1.49705e+04 -1.24081e+05 3.09462e+04 -9.31352e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 -8.67538e+00 2.05637e-04 DD step 178354999 load imb.: force 21.8% Step Time Lambda 178355000 3567100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16735e+03 1.18999e+04 7.13727e+00 4.05798e+01 -8.96459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38508e+04 -1.50819e+04 -1.23464e+05 3.02587e+04 -9.32050e+04 Temperature Pressure (bar) Constr. rmsd 2.96357e+02 -4.77037e+01 2.05679e-04 DD step 178359999 load imb.: force 23.5% Step Time Lambda 178360000 3567200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16839e+03 1.19553e+04 9.67900e+00 7.22311e+01 -8.93111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37272e+04 -1.51607e+04 -1.22993e+05 3.11910e+04 -9.18024e+04 Temperature Pressure (bar) Constr. rmsd 3.05488e+02 -6.29015e+01 2.03891e-04 DD step 178364999 load imb.: force 22.5% Step Time Lambda 178365000 3567300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98665e+03 1.19147e+04 1.08732e+01 6.26031e+01 -8.91551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44759e+04 -1.49756e+04 -1.23632e+05 3.06446e+04 -9.29871e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -3.91929e+01 1.95704e-04 DD step 178369999 load imb.: force 24.7% Step Time Lambda 178370000 3567400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11030e+03 1.20270e+04 1.45925e+01 5.23952e+01 -8.91285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45311e+04 -1.50972e+04 -1.23552e+05 3.10303e+04 -9.25222e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 2.62034e+01 2.08329e-04 DD step 178374999 load imb.: force 24.8% Step Time Lambda 178375000 3567500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19239e+03 1.18571e+04 1.68175e+01 4.28792e+01 -8.91664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39374e+04 -1.51076e+04 -1.23102e+05 3.05748e+04 -9.25273e+04 Temperature Pressure (bar) Constr. rmsd 2.99453e+02 -2.08216e+01 1.93602e-04 DD step 178379999 load imb.: force 21.5% Step Time Lambda 178380000 3567600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01309e+03 1.19302e+04 1.61681e+01 6.41954e+01 -8.89321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.50172e+04 -1.23395e+05 3.11471e+04 -9.22476e+04 Temperature Pressure (bar) Constr. rmsd 3.05058e+02 7.42193e+01 1.97007e-04 DD step 178384999 load imb.: force 20.1% Step Time Lambda 178385000 3567700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16268e+03 1.19242e+04 1.70272e+01 5.13468e+01 -8.94400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42794e+04 -1.50810e+04 -1.23645e+05 3.09694e+04 -9.26758e+04 Temperature Pressure (bar) Constr. rmsd 3.03318e+02 6.47453e+01 1.98560e-04 DD step 178389999 load imb.: force 24.2% Step Time Lambda 178390000 3567800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03039e+03 1.22518e+04 1.61216e+01 6.98752e+01 -8.92429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42543e+04 -1.51679e+04 -1.23297e+05 3.02907e+04 -9.30063e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 6.51606e+01 1.85280e-04 DD step 178394999 load imb.: force 21.2% Step Time Lambda 178395000 3567900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84624e+03 1.19469e+04 2.35409e+01 5.08302e+01 -8.95318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37260e+04 -1.50530e+04 -1.23443e+05 3.02861e+04 -9.31571e+04 Temperature Pressure (bar) Constr. rmsd 2.96625e+02 9.98112e+00 2.04360e-04 DD step 178399999 load imb.: force 21.4% Step Time Lambda 178400000 3568000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07121e+03 1.17494e+04 1.71736e+01 4.86804e+01 -8.92739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33232e+04 -1.49166e+04 -1.22627e+05 3.07706e+04 -9.18567e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -2.26718e+01 1.91121e-04 DD step 178404999 load imb.: force 20.1% Step Time Lambda 178405000 3568100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07456e+03 1.20967e+04 2.73263e+01 4.81051e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43651e+04 -1.52042e+04 -1.23410e+05 3.03286e+04 -9.30818e+04 Temperature Pressure (bar) Constr. rmsd 2.97042e+02 -1.40058e+01 2.02743e-04 DD step 178409999 load imb.: force 21.6% Step Time Lambda 178410000 3568200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01404e+03 1.19194e+04 2.35031e+01 7.79807e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39652e+04 -1.50038e+04 -1.23423e+05 3.12186e+04 -9.22042e+04 Temperature Pressure (bar) Constr. rmsd 3.05759e+02 -1.51082e+01 1.96373e-04 DD step 178414999 load imb.: force 22.3% Step Time Lambda 178415000 3568300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04050e+03 1.19649e+04 1.30251e+01 3.89233e+01 -8.93386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41601e+04 -1.51441e+04 -1.23585e+05 3.05436e+04 -9.30418e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 -2.37868e+00 1.90764e-04 DD step 178419999 load imb.: force 21.4% Step Time Lambda 178420000 3568400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92363e+03 1.22049e+04 1.82072e+01 6.73121e+01 -8.92869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44245e+04 -1.52799e+04 -1.23777e+05 3.08690e+04 -9.29082e+04 Temperature Pressure (bar) Constr. rmsd 3.02334e+02 -1.25825e+02 2.08557e-04 DD step 178424999 load imb.: force 24.4% Step Time Lambda 178425000 3568500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07410e+03 1.19173e+04 1.32724e+01 5.51138e+01 -8.85625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46930e+04 -1.50728e+04 -1.23269e+05 3.05764e+04 -9.26922e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 4.21209e+01 2.01915e-04 DD step 178429999 load imb.: force 23.7% Step Time Lambda 178430000 3568600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99215e+03 1.19219e+04 2.62913e+01 4.82332e+01 -8.88360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40014e+04 -1.50336e+04 -1.22882e+05 3.02039e+04 -9.26785e+04 Temperature Pressure (bar) Constr. rmsd 2.95821e+02 -8.19272e+01 1.84096e-04 DD step 178434999 load imb.: force 20.1% Step Time Lambda 178435000 3568700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98537e+03 1.19274e+04 1.12335e+01 7.85407e+01 -8.95579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37421e+04 -1.50993e+04 -1.23397e+05 3.04988e+04 -9.28980e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 -2.43135e+01 1.89209e-04 DD step 178439999 load imb.: force 19.5% Step Time Lambda 178440000 3568800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93573e+03 1.17996e+04 1.57451e+01 4.00516e+01 -8.95919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39530e+04 -1.48479e+04 -1.23602e+05 3.07548e+04 -9.28468e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 1.55282e+01 1.90937e-04 DD step 178444999 load imb.: force 22.8% Step Time Lambda 178445000 3568900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10430e+03 1.17980e+04 2.60627e+01 5.91744e+01 -8.95679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41589e+04 -1.50464e+04 -1.23786e+05 3.05479e+04 -9.32379e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 9.03469e+01 1.93600e-04 DD step 178449999 load imb.: force 17.8% Step Time Lambda 178450000 3569000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15379e+03 1.18497e+04 2.29952e+01 8.18812e+01 -8.92154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38231e+04 -1.50017e+04 -1.22932e+05 3.04111e+04 -9.25208e+04 Temperature Pressure (bar) Constr. rmsd 2.97850e+02 7.09667e+01 2.01183e-04 DD step 178454999 load imb.: force 20.7% Step Time Lambda 178455000 3569100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89142e+03 1.19956e+04 1.23331e+01 5.12879e+01 -8.89479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35578e+04 -1.49239e+04 -1.22479e+05 3.07871e+04 -9.16918e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 1.80413e+00 1.89091e-04 DD step 178459999 load imb.: force 22.6% Step Time Lambda 178460000 3569200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08228e+03 1.19475e+04 1.88542e+01 5.10758e+01 -8.90010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45251e+04 -1.50572e+04 -1.23484e+05 3.10626e+04 -9.24211e+04 Temperature Pressure (bar) Constr. rmsd 3.04230e+02 1.10172e+02 1.95253e-04 DD step 178464999 load imb.: force 21.3% Step Time Lambda 178465000 3569300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21250e+03 1.17827e+04 1.92408e+01 6.88839e+01 -8.96774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38054e+04 -1.50639e+04 -1.23463e+05 3.03857e+04 -9.30776e+04 Temperature Pressure (bar) Constr. rmsd 2.97600e+02 3.45025e+01 1.94962e-04 DD step 178469999 load imb.: force 20.6% Step Time Lambda 178470000 3569400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12023e+03 1.19537e+04 1.50737e+01 4.79265e+01 -8.89115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38777e+04 -1.52173e+04 -1.22870e+05 3.06322e+04 -9.22374e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 1.62244e+01 1.99081e-04 DD step 178474999 load imb.: force 21.9% Step Time Lambda 178475000 3569500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14155e+03 1.17788e+04 1.45551e+01 6.59200e+01 -8.92626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39418e+04 -1.49914e+04 -1.23195e+05 3.09117e+04 -9.22833e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 3.94620e+01 1.82507e-04 DD step 178479999 load imb.: force 21.8% Step Time Lambda 178480000 3569600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14501e+03 1.18375e+04 1.75553e+01 5.69288e+01 -8.91075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38449e+04 -1.49931e+04 -1.22889e+05 3.04916e+04 -9.23970e+04 Temperature Pressure (bar) Constr. rmsd 2.98638e+02 -1.47496e+01 1.92370e-04 DD step 178484999 load imb.: force 21.9% Step Time Lambda 178485000 3569700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12060e+03 1.17944e+04 1.39348e+01 6.71344e+01 -8.93884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36480e+04 -1.49302e+04 -1.22971e+05 3.06152e+04 -9.23554e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 -5.83853e+01 1.99555e-04 DD step 178489999 load imb.: force 21.4% Step Time Lambda 178490000 3569800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16328e+03 1.19588e+04 1.74102e+01 4.35778e+01 -8.92804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.50471e+04 -1.23231e+05 3.06765e+04 -9.25545e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 2.52761e+01 2.01977e-04 DD step 178494999 load imb.: force 28.3% Step Time Lambda 178495000 3569900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08684e+03 1.19813e+04 1.61623e+01 6.23364e+01 -8.88901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43396e+04 -1.50396e+04 -1.23123e+05 3.07561e+04 -9.23666e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 -3.90152e+01 2.00773e-04 DD step 178499999 load imb.: force 20.7% Step Time Lambda 178500000 3570000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06654e+03 1.18281e+04 2.59276e+01 4.86331e+01 -8.95862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34246e+04 -1.49255e+04 -1.22967e+05 3.07035e+04 -9.22636e+04 Temperature Pressure (bar) Constr. rmsd 3.00714e+02 2.43836e+01 2.02987e-04 DD step 178504999 load imb.: force 21.7% Step Time Lambda 178505000 3570100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12366e+03 1.16883e+04 1.67095e+01 3.18711e+01 -8.96878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43012e+04 -1.48914e+04 -1.24020e+05 3.02301e+04 -9.37897e+04 Temperature Pressure (bar) Constr. rmsd 2.96077e+02 6.42412e+01 1.88645e-04 DD step 178509999 load imb.: force 20.5% Step Time Lambda 178510000 3570200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32104e+03 1.18430e+04 1.99448e+01 7.74810e+01 -8.94155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.50853e+04 -1.23736e+05 2.99658e+04 -9.37702e+04 Temperature Pressure (bar) Constr. rmsd 2.93488e+02 1.03180e+02 1.86482e-04 DD step 178514999 load imb.: force 22.6% Step Time Lambda 178515000 3570300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93794e+03 1.19740e+04 1.32066e+01 5.35758e+01 -8.95499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39994e+04 -1.49721e+04 -1.23543e+05 3.08085e+04 -9.27343e+04 Temperature Pressure (bar) Constr. rmsd 3.01742e+02 2.11507e+00 1.97757e-04 DD step 178519999 load imb.: force 24.2% Step Time Lambda 178520000 3570400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26714e+03 1.17413e+04 2.37115e+01 5.41389e+01 -8.94462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38258e+04 -1.49468e+04 -1.23133e+05 3.03514e+04 -9.27812e+04 Temperature Pressure (bar) Constr. rmsd 2.97265e+02 3.36904e+01 1.88783e-04 DD step 178524999 load imb.: force 25.3% Step Time Lambda 178525000 3570500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98915e+03 1.19060e+04 1.29727e+01 6.27908e+01 -9.03634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43224e+04 -1.50543e+04 -1.24769e+05 3.06621e+04 -9.41072e+04 Temperature Pressure (bar) Constr. rmsd 3.00308e+02 4.15657e+01 2.03875e-04 DD step 178529999 load imb.: force 20.4% Step Time Lambda 178530000 3570600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11082e+03 1.18553e+04 2.46063e+01 5.61886e+01 -9.00298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43811e+04 -1.50196e+04 -1.24384e+05 3.05785e+04 -9.38051e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -1.68883e+01 2.05204e-04 DD step 178534999 load imb.: force 20.6% Step Time Lambda 178535000 3570700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03337e+03 1.19760e+04 1.41208e+01 5.27108e+01 -8.92974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38856e+04 -1.51051e+04 -1.23212e+05 3.07729e+04 -9.24390e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -1.55376e+01 1.91352e-04 DD step 178539999 load imb.: force 23.7% Step Time Lambda 178540000 3570800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03275e+03 1.19235e+04 3.26289e+01 4.44861e+01 -8.90995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41185e+04 -1.50689e+04 -1.23253e+05 3.04713e+04 -9.27822e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 -3.98303e+01 1.99077e-04 DD step 178544999 load imb.: force 21.2% Step Time Lambda 178545000 3570900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24637e+03 1.20081e+04 1.46048e+01 6.03875e+01 -8.96552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40823e+04 -1.51180e+04 -1.23526e+05 3.04248e+04 -9.31013e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 -7.55587e+01 2.04810e-04 DD step 178549999 load imb.: force 22.3% Step Time Lambda 178550000 3571000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03744e+03 1.19855e+04 1.50087e+01 5.94371e+01 -8.96845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41949e+04 -1.51646e+04 -1.23947e+05 3.05320e+04 -9.34147e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 1.00019e+02 1.99122e-04 DD step 178554999 load imb.: force 23.0% Step Time Lambda 178555000 3571100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02584e+03 1.20286e+04 1.25435e+01 8.07054e+01 -8.99143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39186e+04 -1.50921e+04 -1.23777e+05 3.03432e+04 -9.34342e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 -1.33577e+01 1.93931e-04 DD step 178559999 load imb.: force 22.0% Step Time Lambda 178560000 3571200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14230e+03 1.17309e+04 1.17116e+01 4.98961e+01 -8.91976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35028e+04 -1.49805e+04 -1.22746e+05 3.07068e+04 -9.20393e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -2.16391e+00 2.00006e-04 DD step 178564999 load imb.: force 26.9% Step Time Lambda 178565000 3571300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13840e+03 1.20068e+04 1.25562e+01 5.43063e+01 -9.01326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46843e+04 -1.51814e+04 -1.24786e+05 3.09993e+04 -9.37869e+04 Temperature Pressure (bar) Constr. rmsd 3.03611e+02 -4.43133e+01 2.00099e-04 DD step 178569999 load imb.: force 20.8% Step Time Lambda 178570000 3571400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10398e+03 1.20601e+04 1.93879e+01 7.20868e+01 -8.95862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42966e+04 -1.49979e+04 -1.23625e+05 3.07724e+04 -9.28528e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 6.79280e+01 1.93516e-04 DD step 178574999 load imb.: force 18.7% Step Time Lambda 178575000 3571500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89608e+03 1.19671e+04 1.08023e+01 5.37711e+01 -8.93847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38511e+04 -1.49469e+04 -1.23255e+05 3.04819e+04 -9.27729e+04 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 -6.84776e+01 2.04974e-04 DD step 178579999 load imb.: force 21.2% Step Time Lambda 178580000 3571600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09111e+03 1.16449e+04 1.02770e+01 5.97223e+01 -8.96816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30024e+04 -1.50842e+04 -1.22962e+05 3.05643e+04 -9.23978e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 -4.70959e+01 2.01661e-04 DD step 178584999 load imb.: force 20.0% Step Time Lambda 178585000 3571700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84069e+03 1.17242e+04 1.93853e+01 7.73381e+01 -8.93928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39731e+04 -1.49556e+04 -1.23660e+05 3.00252e+04 -9.36347e+04 Temperature Pressure (bar) Constr. rmsd 2.94070e+02 -1.83492e+00 1.96713e-04 DD step 178589999 load imb.: force 17.8% Step Time Lambda 178590000 3571800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91463e+03 1.17460e+04 1.67247e+01 6.38821e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43145e+04 -1.49302e+04 -1.23808e+05 3.07235e+04 -9.30842e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 1.05303e+02 2.02305e-04 DD step 178594999 load imb.: force 23.0% Step Time Lambda 178595000 3571900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01376e+03 1.17716e+04 2.32990e+01 6.99351e+01 -9.00405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38006e+04 -1.49423e+04 -1.23905e+05 3.07380e+04 -9.31667e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 -3.73083e+01 1.95027e-04 DD step 178599999 load imb.: force 21.8% Step Time Lambda 178600000 3572000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90939e+03 1.18370e+04 1.92182e+01 4.02210e+01 -8.92500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32550e+04 -1.49044e+04 -1.22604e+05 3.08702e+04 -9.17334e+04 Temperature Pressure (bar) Constr. rmsd 3.02346e+02 2.06730e+01 1.90566e-04 DD step 178604999 load imb.: force 23.7% Step Time Lambda 178605000 3572100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11870e+03 1.19539e+04 1.49159e+01 5.84820e+01 -8.94658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37707e+04 -1.50800e+04 -1.23171e+05 3.06041e+04 -9.25664e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 4.83626e+00 1.93757e-04 DD step 178609999 load imb.: force 22.6% Step Time Lambda 178610000 3572200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12098e+03 1.18775e+04 1.70615e+01 5.07921e+01 -8.93658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35714e+04 -1.49721e+04 -1.22843e+05 3.07218e+04 -9.21211e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 8.26102e+01 2.07990e-04 DD step 178614999 load imb.: force 23.6% Step Time Lambda 178615000 3572300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11427e+03 1.18966e+04 2.26803e+01 5.48959e+01 -8.91908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.49735e+04 -1.23065e+05 3.03737e+04 -9.26910e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 -4.93514e+01 1.81673e-04 DD step 178619999 load imb.: force 19.3% Step Time Lambda 178620000 3572400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12894e+03 1.17439e+04 2.83293e+01 5.27503e+01 -8.91433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41291e+04 -1.51859e+04 -1.23504e+05 3.11208e+04 -9.23837e+04 Temperature Pressure (bar) Constr. rmsd 3.04800e+02 -4.35948e+00 2.04921e-04 DD step 178624999 load imb.: force 21.1% Step Time Lambda 178625000 3572500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98220e+03 1.19111e+04 1.50940e+01 6.02023e+01 -8.95605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45884e+04 -1.50149e+04 -1.24195e+05 3.08371e+04 -9.33581e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 -2.76717e+01 1.95062e-04 DD step 178629999 load imb.: force 20.2% Step Time Lambda 178630000 3572600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00405e+03 1.20303e+04 1.90611e+01 4.87150e+01 -8.93406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44613e+04 -1.51348e+04 -1.23835e+05 3.07747e+04 -9.30599e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 -1.02743e+01 1.99667e-04 DD step 178634999 load imb.: force 29.0% Step Time Lambda 178635000 3572700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10413e+03 1.18799e+04 1.77624e+01 6.34379e+01 -8.92174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42223e+04 -1.50924e+04 -1.23467e+05 3.06759e+04 -9.27909e+04 Temperature Pressure (bar) Constr. rmsd 3.00443e+02 -4.29361e+01 2.04200e-04 DD step 178639999 load imb.: force 22.1% Step Time Lambda 178640000 3572800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10838e+03 1.18183e+04 1.25824e+01 6.78904e+01 -8.92111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35879e+04 -1.49633e+04 -1.22755e+05 3.08023e+04 -9.19527e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 -2.26911e+01 2.04307e-04 DD step 178644999 load imb.: force 21.9% Step Time Lambda 178645000 3572900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19519e+03 1.18762e+04 1.72352e+01 7.09701e+01 -8.98795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30218e+04 -1.50438e+04 -1.22786e+05 3.04541e+04 -9.23315e+04 Temperature Pressure (bar) Constr. rmsd 2.98270e+02 1.11417e+02 1.83617e-04 DD step 178649999 load imb.: force 22.3% Step Time Lambda 178650000 3573000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06067e+03 1.18226e+04 1.21020e+01 5.83704e+01 -8.94242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36225e+04 -1.49101e+04 -1.23003e+05 3.08213e+04 -9.21817e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 -2.17855e+01 1.90384e-04 DD step 178654999 load imb.: force 20.8% Step Time Lambda 178655000 3573100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02720e+03 1.19733e+04 1.38936e+01 6.32218e+01 -8.95715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43884e+04 -1.49999e+04 -1.23882e+05 3.11147e+04 -9.27674e+04 Temperature Pressure (bar) Constr. rmsd 3.04741e+02 5.08164e+01 2.07151e-04 DD step 178659999 load imb.: force 20.4% Step Time Lambda 178660000 3573200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29442e+03 1.15673e+04 1.84135e+01 5.16662e+01 -8.92777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33610e+04 -1.49001e+04 -1.22607e+05 3.08099e+04 -9.17972e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 7.91435e+01 1.99872e-04 DD step 178664999 load imb.: force 21.2% Step Time Lambda 178665000 3573300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07827e+03 1.18875e+04 1.87828e+01 6.98459e+01 -8.95147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40089e+04 -1.50919e+04 -1.23561e+05 3.07546e+04 -9.28066e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 3.58348e+01 1.96495e-04 DD step 178669999 load imb.: force 20.0% Step Time Lambda 178670000 3573400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00380e+03 1.18099e+04 2.98769e+01 5.34031e+01 -8.87273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38012e+04 -1.50032e+04 -1.22635e+05 3.06868e+04 -9.19479e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 1.02392e+01 2.17190e-04 DD step 178674999 load imb.: force 23.3% Step Time Lambda 178675000 3573500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18351e+03 1.17122e+04 2.08147e+01 6.08792e+01 -8.99115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34127e+04 -1.49864e+04 -1.23333e+05 3.07929e+04 -9.25403e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 -7.84109e+01 2.04033e-04 DD step 178679999 load imb.: force 21.2% Step Time Lambda 178680000 3573600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06463e+03 1.22669e+04 1.80393e+01 4.46291e+01 -8.90789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53030e+04 -1.53342e+04 -1.24322e+05 3.09294e+04 -9.33924e+04 Temperature Pressure (bar) Constr. rmsd 3.02926e+02 1.11757e+02 2.02659e-04 DD step 178684999 load imb.: force 23.8% Step Time Lambda 178685000 3573700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03104e+03 1.19445e+04 1.27852e+01 5.04257e+01 -9.00237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37025e+04 -1.51154e+04 -1.23803e+05 3.09878e+04 -9.28150e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 -3.01271e+01 2.00487e-04 DD step 178689999 load imb.: force 20.4% Step Time Lambda 178690000 3573800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12892e+03 1.19237e+04 1.22706e+01 7.83892e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36607e+04 -1.50615e+04 -1.22901e+05 3.05934e+04 -9.23074e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 2.50986e+01 1.95284e-04 DD step 178694999 load imb.: force 18.7% Step Time Lambda 178695000 3573900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94185e+03 1.18623e+04 6.97757e+00 6.49097e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39803e+04 -1.50355e+04 -1.23393e+05 3.09249e+04 -9.24682e+04 Temperature Pressure (bar) Constr. rmsd 3.02882e+02 -1.07170e+00 2.14559e-04 DD step 178699999 load imb.: force 20.3% Step Time Lambda 178700000 3574000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04627e+03 1.16386e+04 2.45775e+01 6.03928e+01 -8.94355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35888e+04 -1.49615e+04 -1.23216e+05 3.05128e+04 -9.27032e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 1.39970e+01 1.88403e-04 DD step 178704999 load imb.: force 27.4% Step Time Lambda 178705000 3574100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07416e+03 1.18585e+04 1.82011e+01 6.21966e+01 -8.94297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33123e+04 -1.49477e+04 -1.22677e+05 3.02314e+04 -9.24452e+04 Temperature Pressure (bar) Constr. rmsd 2.96089e+02 -6.40330e+01 1.93250e-04 DD step 178709999 load imb.: force 21.9% Step Time Lambda 178710000 3574200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93724e+03 1.19882e+04 3.29058e+01 5.50506e+01 -8.88582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39231e+04 -1.51055e+04 -1.22873e+05 3.08250e+04 -9.20484e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 6.49575e+01 2.01317e-04 DD step 178714999 load imb.: force 23.8% Step Time Lambda 178715000 3574300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14967e+03 1.18559e+04 1.67411e+01 6.12202e+01 -8.89448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38206e+04 -1.49603e+04 -1.22642e+05 3.05222e+04 -9.21200e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 1.73367e+00 1.92123e-04 DD step 178719999 load imb.: force 21.3% Step Time Lambda 178720000 3574400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00678e+03 1.19658e+04 8.71639e+00 5.62613e+01 -8.96503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37916e+04 -1.50369e+04 -1.23441e+05 3.05499e+04 -9.28912e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 -4.13611e+01 1.78590e-04 DD step 178724999 load imb.: force 21.9% Step Time Lambda 178725000 3574500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95679e+03 1.18184e+04 2.43158e+01 3.41728e+01 -8.89668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38437e+04 -1.49227e+04 -1.22900e+05 3.04357e+04 -9.24639e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 5.00572e+01 1.97555e-04 DD step 178729999 load imb.: force 22.0% Step Time Lambda 178730000 3574600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13178e+03 1.18100e+04 3.71152e+01 5.57231e+01 -8.86939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42341e+04 -1.51039e+04 -1.22997e+05 3.08756e+04 -9.21216e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 2.00345e+01 2.09136e-04 DD step 178734999 load imb.: force 24.4% Step Time Lambda 178735000 3574700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96020e+03 1.20826e+04 1.52134e+01 7.48514e+01 -8.92871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47583e+04 -1.51721e+04 -1.24085e+05 3.07653e+04 -9.33192e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 3.03352e+01 1.97366e-04 DD step 178739999 load imb.: force 20.3% Step Time Lambda 178740000 3574800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91089e+03 1.18280e+04 1.08454e+01 4.63377e+01 -8.90847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35857e+04 -1.50338e+04 -1.22908e+05 3.06531e+04 -9.22550e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 -4.76768e+01 1.86210e-04 DD step 178744999 load imb.: force 23.1% Step Time Lambda 178745000 3574900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15254e+03 1.19240e+04 2.85289e+01 7.52539e+01 -8.94899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39678e+04 -1.49815e+04 -1.23259e+05 3.08992e+04 -9.23597e+04 Temperature Pressure (bar) Constr. rmsd 3.02631e+02 1.57921e+01 2.05641e-04 DD step 178749999 load imb.: force 22.2% Step Time Lambda 178750000 3575000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.20211e+04 1.56300e+01 8.37242e+01 -8.87302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44960e+04 -1.49611e+04 -1.23015e+05 3.05535e+04 -9.24619e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 5.97772e+01 2.05975e-04 DD step 178754999 load imb.: force 20.3% Step Time Lambda 178755000 3575100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97220e+03 1.20496e+04 1.46222e+01 7.18603e+01 -8.91541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41060e+04 -1.51029e+04 -1.23255e+05 3.06093e+04 -9.26454e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 5.00325e+01 2.00515e-04 DD step 178759999 load imb.: force 21.7% Step Time Lambda 178760000 3575200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10591e+03 1.19086e+04 2.40611e+01 8.04750e+01 -8.97844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35608e+04 -1.50969e+04 -1.23323e+05 3.09445e+04 -9.23785e+04 Temperature Pressure (bar) Constr. rmsd 3.03074e+02 -1.58141e+01 2.03768e-04 DD step 178764999 load imb.: force 24.9% Step Time Lambda 178765000 3575300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14808e+03 1.20191e+04 1.36191e+01 5.37012e+01 -8.94309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40127e+04 -1.50672e+04 -1.23276e+05 3.07265e+04 -9.25498e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 1.29647e+01 2.04212e-04 DD step 178769999 load imb.: force 22.2% Step Time Lambda 178770000 3575400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80562e+03 1.18681e+04 2.19433e+01 7.89665e+01 -8.86384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35301e+04 -1.50393e+04 -1.22433e+05 3.09456e+04 -9.14876e+04 Temperature Pressure (bar) Constr. rmsd 3.03085e+02 6.15588e+00 2.06876e-04 DD step 178774999 load imb.: force 22.2% Step Time Lambda 178775000 3575500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07862e+03 1.19487e+04 2.34231e+01 6.92306e+01 -8.95925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40713e+04 -1.51367e+04 -1.23681e+05 3.06439e+04 -9.30366e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 3.12579e+01 1.92387e-04 DD step 178779999 load imb.: force 21.1% Step Time Lambda 178780000 3575600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02365e+03 1.19994e+04 1.98937e+01 5.79072e+01 -8.94948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40127e+04 -1.51621e+04 -1.23569e+05 3.07167e+04 -9.28520e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 -5.73086e+01 2.07329e-04 DD step 178784999 load imb.: force 23.7% Step Time Lambda 178785000 3575700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12346e+03 1.18947e+04 1.61774e+01 5.06916e+01 -8.88958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43523e+04 -1.49981e+04 -1.23161e+05 3.05174e+04 -9.26437e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 3.13673e+01 1.92711e-04 DD step 178789999 load imb.: force 23.2% Step Time Lambda 178790000 3575800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13082e+03 1.20507e+04 2.27918e+01 6.55065e+01 -8.89631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42062e+04 -1.51775e+04 -1.23077e+05 3.07320e+04 -9.23450e+04 Temperature Pressure (bar) Constr. rmsd 3.00992e+02 3.98855e+01 2.03352e-04 DD step 178794999 load imb.: force 20.0% Step Time Lambda 178795000 3575900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98237e+03 1.19264e+04 1.50564e+01 7.77313e+01 -8.87907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44643e+04 -1.48634e+04 -1.23117e+05 3.08519e+04 -9.22649e+04 Temperature Pressure (bar) Constr. rmsd 3.02167e+02 -1.20722e+01 1.93622e-04 DD step 178799999 load imb.: force 20.8% Step Time Lambda 178800000 3576000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08955e+03 1.17205e+04 3.45414e+01 9.71523e+01 -8.96795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37470e+04 -1.49442e+04 -1.23429e+05 3.07760e+04 -9.26530e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 5.62348e+00 1.89621e-04 Writing checkpoint, step 178804360 at Tue Apr 7 19:52:38 2015 DD step 178804999 load imb.: force 26.5% Step Time Lambda 178805000 3576100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86468e+03 1.17710e+04 2.26541e+01 5.75297e+01 -8.92530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34428e+04 -1.48839e+04 -1.22864e+05 3.15043e+04 -9.13595e+04 Temperature Pressure (bar) Constr. rmsd 3.08557e+02 3.90767e+01 2.02156e-04 DD step 178809999 load imb.: force 21.6% Step Time Lambda 178810000 3576200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00073e+03 1.18078e+04 1.65417e+01 8.02329e+01 -8.95422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37953e+04 -1.50235e+04 -1.23456e+05 3.02647e+04 -9.31910e+04 Temperature Pressure (bar) Constr. rmsd 2.96416e+02 6.55775e+00 1.94520e-04 DD step 178814999 load imb.: force 24.6% Step Time Lambda 178815000 3576300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05107e+03 1.20083e+04 1.57809e+01 5.93354e+01 -8.91797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39994e+04 -1.50088e+04 -1.23053e+05 3.06372e+04 -9.24162e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 -3.74599e+01 2.05318e-04 DD step 178819999 load imb.: force 24.3% Step Time Lambda 178820000 3576400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18461e+03 1.20244e+04 1.47035e+01 5.55119e+01 -8.95821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42813e+04 -1.51639e+04 -1.23748e+05 3.06415e+04 -9.31065e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 1.41530e+01 1.95119e-04 DD step 178824999 load imb.: force 21.3% Step Time Lambda 178825000 3576500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10169e+03 1.20638e+04 1.09179e+01 4.64411e+01 -8.94329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44559e+04 -1.51659e+04 -1.23832e+05 3.04618e+04 -9.33700e+04 Temperature Pressure (bar) Constr. rmsd 2.98346e+02 1.01809e+02 1.94320e-04 DD step 178829999 load imb.: force 23.8% Step Time Lambda 178830000 3576600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01332e+03 1.16860e+04 3.55443e+01 7.07635e+01 -8.93085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37406e+04 -1.49307e+04 -1.23174e+05 3.05387e+04 -9.26355e+04 Temperature Pressure (bar) Constr. rmsd 2.99099e+02 -3.01796e+01 1.95025e-04 DD step 178834999 load imb.: force 19.2% Step Time Lambda 178835000 3576700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03233e+03 1.22318e+04 1.91255e+01 6.07068e+01 -8.95135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42576e+04 -1.51265e+04 -1.23554e+05 3.06750e+04 -9.28787e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 5.24020e+01 1.93812e-04 DD step 178839999 load imb.: force 22.5% Step Time Lambda 178840000 3576800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94631e+03 1.19608e+04 2.10805e+01 5.43363e+01 -8.90653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45223e+04 -1.50678e+04 -1.23673e+05 3.07612e+04 -9.29116e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 1.19671e+01 2.09263e-04 DD step 178844999 load imb.: force 22.8% Step Time Lambda 178845000 3576900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09971e+03 1.19353e+04 1.61054e+01 7.30653e+01 -8.95121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41043e+04 -1.50853e+04 -1.23578e+05 3.04574e+04 -9.31202e+04 Temperature Pressure (bar) Constr. rmsd 2.98303e+02 -8.77911e-01 1.91795e-04 DD step 178849999 load imb.: force 20.5% Step Time Lambda 178850000 3577000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05023e+03 1.16681e+04 2.57054e+01 5.54373e+01 -8.94674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40029e+04 -1.49865e+04 -1.23657e+05 3.08057e+04 -9.28517e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 -2.90051e+01 1.98291e-04 DD step 178854999 load imb.: force 20.9% Step Time Lambda 178855000 3577100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09624e+03 1.19042e+04 1.68300e+01 6.62892e+01 -9.01448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.50438e+04 -1.24011e+05 3.07354e+04 -9.32757e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 -7.69421e+01 1.86787e-04 DD step 178859999 load imb.: force 22.5% Step Time Lambda 178860000 3577200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97197e+03 1.17309e+04 9.66725e+00 4.97139e+01 -8.91030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39893e+04 -1.50338e+04 -1.23364e+05 3.08149e+04 -9.25489e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 -2.39024e+01 1.92041e-04 DD step 178864999 load imb.: force 21.7% Step Time Lambda 178865000 3577300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16661e+03 1.18911e+04 1.08624e+01 3.19817e+01 -8.96720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38250e+04 -1.50190e+04 -1.23415e+05 3.06576e+04 -9.27578e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 2.58974e+01 2.01826e-04 DD step 178869999 load imb.: force 23.5% Step Time Lambda 178870000 3577400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93953e+03 1.19054e+04 1.72191e+01 4.20747e+01 -8.95086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37874e+04 -1.49626e+04 -1.23354e+05 3.08681e+04 -9.24864e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 1.22068e+02 1.91020e-04 DD step 178874999 load imb.: force 18.8% Step Time Lambda 178875000 3577500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19376e+03 1.19317e+04 1.29713e+01 4.56049e+01 -9.03343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38878e+04 -1.51042e+04 -1.24142e+05 3.08987e+04 -9.32435e+04 Temperature Pressure (bar) Constr. rmsd 3.02626e+02 9.07205e+00 2.07096e-04 DD step 178879999 load imb.: force 21.5% Step Time Lambda 178880000 3577600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87575e+03 1.16704e+04 2.37513e+01 4.53725e+01 -8.93194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32642e+04 -1.48333e+04 -1.22802e+05 3.01651e+04 -9.26365e+04 Temperature Pressure (bar) Constr. rmsd 2.95440e+02 5.66532e+01 1.90810e-04 DD step 178884999 load imb.: force 19.3% Step Time Lambda 178885000 3577700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00457e+03 1.18434e+04 3.00589e+01 7.24344e+01 -8.94831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37665e+04 -1.48035e+04 -1.23103e+05 3.04304e+04 -9.26724e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 4.86098e+00 1.90998e-04 DD step 178889999 load imb.: force 21.0% Step Time Lambda 178890000 3577800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12499e+03 1.17334e+04 2.11571e+01 5.75724e+01 -8.91058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39494e+04 -1.49722e+04 -1.23090e+05 3.09815e+04 -9.21087e+04 Temperature Pressure (bar) Constr. rmsd 3.03436e+02 1.20442e+02 2.03770e-04 DD step 178894999 load imb.: force 20.1% Step Time Lambda 178895000 3577900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13682e+03 1.19044e+04 1.86811e+01 3.64408e+01 -8.92585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38335e+04 -1.49429e+04 -1.22939e+05 3.02527e+04 -9.26859e+04 Temperature Pressure (bar) Constr. rmsd 2.96298e+02 3.66007e+01 2.01200e-04 DD step 178899999 load imb.: force 21.9% Step Time Lambda 178900000 3578000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00872e+03 1.22018e+04 1.68810e+01 5.77204e+01 -8.91258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45693e+04 -1.52479e+04 -1.23658e+05 3.07281e+04 -9.29298e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 1.23649e+02 2.03901e-04 DD step 178904999 load imb.: force 23.9% Step Time Lambda 178905000 3578100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04270e+03 1.20279e+04 7.66713e+00 4.74296e+01 -8.92389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.51055e+04 -1.23865e+05 3.03988e+04 -9.34663e+04 Temperature Pressure (bar) Constr. rmsd 2.97729e+02 7.74562e+01 1.91073e-04 DD step 178909999 load imb.: force 23.2% Step Time Lambda 178910000 3578200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24298e+03 1.19539e+04 1.52422e+01 5.68790e+01 -8.92955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46683e+04 -1.50424e+04 -1.23737e+05 3.06400e+04 -9.30970e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 4.57756e+01 1.96610e-04 DD step 178914999 load imb.: force 18.6% Step Time Lambda 178915000 3578300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08766e+03 1.17358e+04 3.38933e+01 6.13657e+01 -8.92267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42962e+04 -1.49214e+04 -1.23526e+05 3.04573e+04 -9.30683e+04 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 -2.15156e+01 1.87585e-04 DD step 178919999 load imb.: force 24.1% Step Time Lambda 178920000 3578400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05878e+03 1.18270e+04 9.38080e+00 4.95016e+01 -8.88935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39990e+04 -1.51974e+04 -1.23145e+05 3.04870e+04 -9.26583e+04 Temperature Pressure (bar) Constr. rmsd 2.98593e+02 -4.13551e+01 1.85530e-04 DD step 178924999 load imb.: force 19.3% Step Time Lambda 178925000 3578500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10562e+03 1.18043e+04 1.85838e+01 8.58805e+01 -8.96195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33064e+04 -1.48449e+04 -1.22756e+05 3.05478e+04 -9.22086e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 5.20699e+00 1.95832e-04 DD step 178929999 load imb.: force 20.6% Step Time Lambda 178930000 3578600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11598e+03 1.18353e+04 1.38058e+01 5.77720e+01 -8.96390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35913e+04 -1.50601e+04 -1.23268e+05 3.07431e+04 -9.25245e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 1.96523e-01 2.10463e-04 DD step 178934999 load imb.: force 25.2% Step Time Lambda 178935000 3578700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13264e+03 1.17915e+04 1.75052e+01 4.39946e+01 -8.98172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32063e+04 -1.50932e+04 -1.23131e+05 3.03614e+04 -9.27696e+04 Temperature Pressure (bar) Constr. rmsd 2.97363e+02 1.10848e+01 1.91697e-04 DD step 178939999 load imb.: force 22.4% Step Time Lambda 178940000 3578800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98182e+03 1.18819e+04 2.26455e+01 3.95305e+01 -8.94657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42673e+04 -1.49901e+04 -1.23797e+05 3.02749e+04 -9.35223e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 6.09543e+01 1.88977e-04 DD step 178944999 load imb.: force 19.8% Step Time Lambda 178945000 3578900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10418e+03 1.20049e+04 2.53436e+01 5.02067e+01 -8.92125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40272e+04 -1.51514e+04 -1.23206e+05 3.06046e+04 -9.26019e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 6.25049e+01 1.93774e-04 DD step 178949999 load imb.: force 23.9% Step Time Lambda 178950000 3579000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89123e+03 1.20272e+04 6.74816e+00 7.14741e+01 -8.91786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41738e+04 -1.49380e+04 -1.23294e+05 3.04724e+04 -9.28213e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 3.63721e+01 1.94754e-04 DD step 178954999 load imb.: force 21.1% Step Time Lambda 178955000 3579100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90436e+03 1.19273e+04 2.10452e+01 4.83445e+01 -8.90527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34064e+04 -1.49520e+04 -1.22510e+05 3.04665e+04 -9.20436e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 -4.12234e+01 1.99789e-04 DD step 178959999 load imb.: force 20.0% Step Time Lambda 178960000 3579200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30663e+03 1.16024e+04 2.18688e+01 4.07915e+01 -8.94413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34708e+04 -1.50345e+04 -1.22975e+05 3.10077e+04 -9.19672e+04 Temperature Pressure (bar) Constr. rmsd 3.03693e+02 6.46864e+01 1.94763e-04 DD step 178964999 load imb.: force 19.4% Step Time Lambda 178965000 3579300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19541e+03 1.16985e+04 2.46911e+01 7.55504e+01 -8.92982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31821e+04 -1.50511e+04 -1.22537e+05 3.05674e+04 -9.19698e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 4.36330e+01 1.94926e-04 DD step 178969999 load imb.: force 27.2% Step Time Lambda 178970000 3579400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05185e+03 1.18521e+04 1.46262e+01 9.40765e+01 -8.91302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39819e+04 -1.50269e+04 -1.23126e+05 3.11184e+04 -9.20079e+04 Temperature Pressure (bar) Constr. rmsd 3.04777e+02 3.61534e+01 1.95722e-04 DD step 178974999 load imb.: force 20.3% Step Time Lambda 178975000 3579500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88867e+03 1.20014e+04 1.89271e+01 7.21166e+01 -8.94872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38000e+04 -1.50188e+04 -1.23325e+05 3.09070e+04 -9.24180e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 -3.01225e+01 1.98765e-04 DD step 178979999 load imb.: force 19.4% Step Time Lambda 178980000 3579600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09197e+03 1.19598e+04 7.58711e+00 6.13770e+01 -8.94951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39826e+04 -1.49159e+04 -1.23273e+05 3.09773e+04 -9.22955e+04 Temperature Pressure (bar) Constr. rmsd 3.03395e+02 1.03420e+02 2.01509e-04 DD step 178984999 load imb.: force 21.7% Step Time Lambda 178985000 3579700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09762e+03 1.15627e+04 1.69106e+01 5.41714e+01 -8.96395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37852e+04 -1.49272e+04 -1.23620e+05 3.06361e+04 -9.29844e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -1.39715e+01 1.85598e-04 DD step 178989999 load imb.: force 19.5% Step Time Lambda 178990000 3579800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27673e+03 1.19157e+04 1.86674e+01 5.32045e+01 -8.94485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44699e+04 -1.52200e+04 -1.23874e+05 3.02571e+04 -9.36169e+04 Temperature Pressure (bar) Constr. rmsd 2.96341e+02 4.00318e+01 2.03702e-04 DD step 178994999 load imb.: force 19.9% Step Time Lambda 178995000 3579900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10400e+03 1.19332e+04 2.26492e+01 4.70541e+01 -8.91842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40072e+04 -1.50558e+04 -1.23140e+05 3.04894e+04 -9.26508e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 -2.03503e+00 1.93525e-04 DD step 178999999 load imb.: force 20.9% Step Time Lambda 179000000 3580000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13636e+03 1.20445e+04 1.70716e+01 6.86146e+01 -8.88788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44993e+04 -1.51931e+04 -1.23305e+05 3.10706e+04 -9.22339e+04 Temperature Pressure (bar) Constr. rmsd 3.04309e+02 8.74517e+01 2.12721e-04 DD step 179004999 load imb.: force 24.3% Step Time Lambda 179005000 3580100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04527e+03 1.17313e+04 1.79760e+01 5.54281e+01 -8.96452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40736e+04 -1.50893e+04 -1.23958e+05 3.09513e+04 -9.30069e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 9.03454e+00 1.93207e-04 DD step 179009999 load imb.: force 20.4% Step Time Lambda 179010000 3580200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11457e+03 1.18676e+04 2.12618e+01 5.65523e+01 -8.97227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41532e+04 -1.49928e+04 -1.23809e+05 3.05304e+04 -9.32783e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 8.47288e+01 1.97606e-04 DD step 179014999 load imb.: force 21.6% Step Time Lambda 179015000 3580300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13357e+03 1.19615e+04 2.48026e+01 5.72745e+01 -8.95518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42686e+04 -1.50616e+04 -1.23705e+05 3.05441e+04 -9.31608e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 -3.06587e+01 1.91654e-04 DD step 179019999 load imb.: force 21.4% Step Time Lambda 179020000 3580400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89128e+03 1.19740e+04 1.76331e+01 6.24347e+01 -8.95234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41311e+04 -1.50866e+04 -1.23796e+05 3.04826e+04 -9.33131e+04 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 -4.50001e+00 1.89169e-04 DD step 179024999 load imb.: force 18.5% Step Time Lambda 179025000 3580500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23307e+03 1.17071e+04 6.25437e+00 4.75228e+01 -8.90872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39916e+04 -1.50603e+04 -1.23145e+05 3.07584e+04 -9.23867e+04 Temperature Pressure (bar) Constr. rmsd 3.01251e+02 5.19838e+01 1.96314e-04 DD step 179029999 load imb.: force 22.2% Step Time Lambda 179030000 3580600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88892e+03 1.18133e+04 2.29454e+01 5.33615e+01 -8.95911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39025e+04 -1.50031e+04 -1.23718e+05 3.04456e+04 -9.32725e+04 Temperature Pressure (bar) Constr. rmsd 2.98187e+02 -1.21749e+01 1.88465e-04 DD step 179034999 load imb.: force 21.2% Step Time Lambda 179035000 3580700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27700e+03 1.20216e+04 3.80116e+01 7.45170e+01 -8.95408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41303e+04 -1.50450e+04 -1.23305e+05 3.02706e+04 -9.30345e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 -4.44886e+01 1.93458e-04 DD step 179039999 load imb.: force 20.4% Step Time Lambda 179040000 3580800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02427e+03 1.19240e+04 2.39037e+01 6.73827e+01 -8.97523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39623e+04 -1.49486e+04 -1.23624e+05 3.09563e+04 -9.26674e+04 Temperature Pressure (bar) Constr. rmsd 3.03190e+02 3.66159e+01 1.96682e-04 DD step 179044999 load imb.: force 22.3% Step Time Lambda 179045000 3580900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12509e+03 1.19474e+04 2.77604e+01 5.94747e+01 -8.92258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42277e+04 -1.51600e+04 -1.23454e+05 3.02456e+04 -9.32081e+04 Temperature Pressure (bar) Constr. rmsd 2.96229e+02 2.13663e+01 1.96737e-04 DD step 179049999 load imb.: force 23.6% Step Time Lambda 179050000 3581000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02477e+03 1.16525e+04 1.27870e+01 6.08694e+01 -8.98063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33944e+04 -1.49923e+04 -1.23442e+05 3.09868e+04 -9.24552e+04 Temperature Pressure (bar) Constr. rmsd 3.03488e+02 -2.26760e+01 1.98751e-04 DD step 179054999 load imb.: force 23.2% Step Time Lambda 179055000 3581100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11190e+03 1.17964e+04 1.75661e+01 6.91067e+01 -8.98390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38936e+04 -1.49259e+04 -1.23664e+05 3.09342e+04 -9.27294e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 5.40798e+01 1.87855e-04 DD step 179059999 load imb.: force 24.5% Step Time Lambda 179060000 3581200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07247e+03 1.20962e+04 1.40896e+01 7.82157e+01 -8.93834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42167e+04 -1.51070e+04 -1.23446e+05 3.09182e+04 -9.25279e+04 Temperature Pressure (bar) Constr. rmsd 3.02816e+02 6.45894e+01 1.98363e-04 DD step 179064999 load imb.: force 21.7% Step Time Lambda 179065000 3581300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19219e+03 1.18177e+04 1.57468e+01 7.22636e+01 -8.95306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37469e+04 -1.51437e+04 -1.23323e+05 3.05484e+04 -9.27749e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 1.39824e+00 1.95039e-04 DD step 179069999 load imb.: force 20.6% Step Time Lambda 179070000 3581400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95304e+03 1.17815e+04 1.54594e+01 4.85710e+01 -8.89572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38716e+04 -1.51194e+04 -1.23150e+05 3.07613e+04 -9.23883e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 1.19361e+00 1.96436e-04 DD step 179074999 load imb.: force 20.5% Step Time Lambda 179075000 3581500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17097e+03 1.19152e+04 1.20559e+01 5.07012e+01 -8.90251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37667e+04 -1.51360e+04 -1.22779e+05 3.05152e+04 -9.22636e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 1.16995e+02 1.94913e-04 DD step 179079999 load imb.: force 20.8% Step Time Lambda 179080000 3581600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23692e+03 1.18083e+04 2.01295e+01 5.46247e+01 -8.99057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37127e+04 -1.49764e+04 -1.23475e+05 3.03880e+04 -9.30867e+04 Temperature Pressure (bar) Constr. rmsd 2.97623e+02 -2.00325e+01 1.84813e-04 DD step 179084999 load imb.: force 26.2% Step Time Lambda 179085000 3581700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06713e+03 1.18677e+04 1.42699e+01 6.17433e+01 -8.94935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41489e+04 -1.50283e+04 -1.23660e+05 3.05667e+04 -9.30932e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 -3.63768e+01 1.94145e-04 DD step 179089999 load imb.: force 24.0% Step Time Lambda 179090000 3581800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87647e+03 1.18298e+04 1.93552e+01 4.20709e+01 -8.88395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41687e+04 -1.49054e+04 -1.23146e+05 3.06914e+04 -9.24545e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 5.45379e+01 1.99012e-04 DD step 179094999 load imb.: force 23.7% Step Time Lambda 179095000 3581900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06769e+03 1.20596e+04 1.64321e+01 5.33205e+01 -8.87832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35113e+04 -1.50070e+04 -1.22104e+05 3.04378e+04 -9.16667e+04 Temperature Pressure (bar) Constr. rmsd 2.98111e+02 -1.09573e+02 1.99997e-04 DD step 179099999 load imb.: force 21.1% Step Time Lambda 179100000 3582000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99915e+03 1.18353e+04 2.39610e+01 4.66492e+01 -8.94271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30647e+04 -1.48912e+04 -1.22478e+05 3.03168e+04 -9.21612e+04 Temperature Pressure (bar) Constr. rmsd 2.96926e+02 -3.74085e+01 1.91068e-04 DD step 179104999 load imb.: force 22.5% Step Time Lambda 179105000 3582100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96441e+03 1.17526e+04 1.42054e+01 6.61998e+01 -8.96189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38605e+04 -1.48999e+04 -1.23582e+05 3.05051e+04 -9.30767e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 6.57141e+01 1.94799e-04 DD step 179109999 load imb.: force 23.1% Step Time Lambda 179110000 3582200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94284e+03 1.16561e+04 1.27871e+01 6.80087e+01 -8.99257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37026e+04 -1.50389e+04 -1.23987e+05 3.04905e+04 -9.34970e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 -7.12373e+01 2.00493e-04 DD step 179114999 load imb.: force 22.0% Step Time Lambda 179115000 3582300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08249e+03 1.19945e+04 1.08005e+01 6.47571e+01 -8.94369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41989e+04 -1.51334e+04 -1.23617e+05 3.07867e+04 -9.28300e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 8.82390e+01 2.00501e-04 DD step 179119999 load imb.: force 21.6% Step Time Lambda 179120000 3582400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09427e+03 1.18856e+04 2.79165e+01 4.38023e+01 -8.98963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39558e+04 -1.50583e+04 -1.23859e+05 3.08426e+04 -9.30162e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 -2.59137e+01 1.94408e-04 DD step 179124999 load imb.: force 22.2% Step Time Lambda 179125000 3582500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96524e+03 1.17838e+04 1.48455e+01 2.83660e+01 -8.88199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42472e+04 -1.50267e+04 -1.23301e+05 3.07599e+04 -9.25416e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 4.46897e+01 2.05841e-04 DD step 179129999 load imb.: force 19.4% Step Time Lambda 179130000 3582600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14420e+03 1.18961e+04 1.83612e+01 7.71661e+01 -8.93929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40044e+04 -1.50862e+04 -1.23348e+05 3.08215e+04 -9.25260e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 5.69831e+01 1.95582e-04 DD step 179134999 load imb.: force 24.0% Step Time Lambda 179135000 3582700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12711e+03 1.17035e+04 2.61388e+01 5.05748e+01 -8.95370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36610e+04 -1.48713e+04 -1.23162e+05 3.07588e+04 -9.24033e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -3.97653e+01 2.07902e-04 DD step 179139999 load imb.: force 20.2% Step Time Lambda 179140000 3582800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04809e+03 1.20697e+04 2.36772e+01 5.23291e+01 -8.96728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35001e+04 -1.50640e+04 -1.23043e+05 3.07843e+04 -9.22588e+04 Temperature Pressure (bar) Constr. rmsd 3.01505e+02 -4.74778e+01 2.12851e-04 DD step 179144999 load imb.: force 20.1% Step Time Lambda 179145000 3582900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09642e+03 1.20176e+04 9.98802e+00 5.24026e+01 -8.94301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42560e+04 -1.51313e+04 -1.23641e+05 3.03602e+04 -9.32808e+04 Temperature Pressure (bar) Constr. rmsd 2.97351e+02 -9.73193e+01 1.99896e-04 DD step 179149999 load imb.: force 20.8% Step Time Lambda 179150000 3583000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10350e+03 1.15608e+04 1.60516e+01 4.77598e+01 -8.93481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37425e+04 -1.49285e+04 -1.23291e+05 3.07796e+04 -9.25114e+04 Temperature Pressure (bar) Constr. rmsd 3.01459e+02 2.44250e+01 1.96393e-04 DD step 179154999 load imb.: force 21.0% Step Time Lambda 179155000 3583100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06503e+03 1.17938e+04 2.27024e+01 5.59674e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42223e+04 -1.50131e+04 -1.23620e+05 3.02459e+04 -9.33739e+04 Temperature Pressure (bar) Constr. rmsd 2.96232e+02 3.80332e+01 1.94536e-04 DD step 179159999 load imb.: force 20.5% Step Time Lambda 179160000 3583200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05355e+03 1.19737e+04 2.05243e+01 6.42413e+01 -8.96172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42226e+04 -1.51814e+04 -1.23909e+05 3.06227e+04 -9.32865e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 9.23240e+01 1.95709e-04 DD step 179164999 load imb.: force 21.1% Step Time Lambda 179165000 3583300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15764e+03 1.18760e+04 1.55155e+01 7.12496e+01 -8.91740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43720e+04 -1.51600e+04 -1.23586e+05 3.08922e+04 -9.26933e+04 Temperature Pressure (bar) Constr. rmsd 3.02562e+02 -5.75041e+01 2.02292e-04 DD step 179169999 load imb.: force 20.6% Step Time Lambda 179170000 3583400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96432e+03 1.16826e+04 1.85731e+01 6.47041e+01 -8.90251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35230e+04 -1.50511e+04 -1.22869e+05 3.05425e+04 -9.23265e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 -1.04223e+02 1.94212e-04 DD step 179174999 load imb.: force 20.8% Step Time Lambda 179175000 3583500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03836e+03 1.21502e+04 2.03333e+01 8.11316e+01 -8.85195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52648e+04 -1.51410e+04 -1.23635e+05 3.04555e+04 -9.31799e+04 Temperature Pressure (bar) Constr. rmsd 2.98284e+02 1.22597e+02 2.09308e-04 DD step 179179999 load imb.: force 21.9% Step Time Lambda 179180000 3583600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94884e+03 1.18526e+04 2.15350e+01 4.64547e+01 -8.96272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36724e+04 -1.49843e+04 -1.23414e+05 3.06601e+04 -9.27544e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 1.70455e+01 1.92174e-04 DD step 179184999 load imb.: force 21.3% Step Time Lambda 179185000 3583700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93687e+03 1.20502e+04 1.81363e+01 6.34907e+01 -8.85914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40342e+04 -1.50345e+04 -1.22591e+05 3.04653e+04 -9.21260e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 -3.47125e+01 1.96456e-04 DD step 179189999 load imb.: force 21.5% Step Time Lambda 179190000 3583800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96509e+03 1.19322e+04 1.92197e+01 7.04039e+01 -8.95888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39946e+04 -1.51537e+04 -1.23750e+05 3.08273e+04 -9.29229e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 3.79863e+01 2.03192e-04 DD step 179194999 load imb.: force 24.2% Step Time Lambda 179195000 3583900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94875e+03 1.21132e+04 1.23375e+01 4.34754e+01 -8.94269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42323e+04 -1.50831e+04 -1.23625e+05 3.09192e+04 -9.27054e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 -4.54140e+00 2.03995e-04 DD step 179199999 load imb.: force 27.4% Step Time Lambda 179200000 3584000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14090e+03 1.17785e+04 1.90345e+01 4.09998e+01 -8.96183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39544e+04 -1.50068e+04 -1.23600e+05 3.04031e+04 -9.31969e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 9.74387e+00 1.84512e-04 DD step 179204999 load imb.: force 19.5% Step Time Lambda 179205000 3584100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01020e+03 1.17881e+04 1.63904e+01 5.92429e+01 -8.94976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38900e+04 -1.49453e+04 -1.23459e+05 3.12746e+04 -9.21843e+04 Temperature Pressure (bar) Constr. rmsd 3.06307e+02 6.16936e+01 2.09313e-04 DD step 179209999 load imb.: force 22.3% Step Time Lambda 179210000 3584200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95413e+03 1.19692e+04 2.26189e+01 6.44765e+01 -8.89751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41616e+04 -1.51249e+04 -1.23251e+05 3.07953e+04 -9.24559e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 2.37592e+01 1.97336e-04 DD step 179214999 load imb.: force 21.1% Step Time Lambda 179215000 3584300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93902e+03 1.20308e+04 1.88971e+01 5.21754e+01 -8.87212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42036e+04 -1.51257e+04 -1.23010e+05 3.03760e+04 -9.26336e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 -5.09490e+01 1.85593e-04 DD step 179219999 load imb.: force 23.5% Step Time Lambda 179220000 3584400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09692e+03 1.17195e+04 1.30022e+01 4.54475e+01 -8.86674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38208e+04 -1.49904e+04 -1.22604e+05 3.09149e+04 -9.16888e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 6.65187e+01 1.91683e-04 DD step 179224999 load imb.: force 21.1% Step Time Lambda 179225000 3584500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09080e+03 1.18013e+04 2.40442e+01 3.93173e+01 -8.95826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36827e+04 -1.49810e+04 -1.23291e+05 3.07789e+04 -9.25118e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 5.30764e+01 1.96239e-04 DD step 179229999 load imb.: force 20.2% Step Time Lambda 179230000 3584600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07948e+03 1.19144e+04 1.83951e+01 3.99353e+01 -8.90641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42027e+04 -1.50953e+04 -1.23310e+05 3.06199e+04 -9.26899e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 1.85342e+01 1.86219e-04 DD step 179234999 load imb.: force 21.8% Step Time Lambda 179235000 3584700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03097e+03 1.19713e+04 2.71465e+01 6.37990e+01 -8.91303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44502e+04 -1.50466e+04 -1.23534e+05 3.05830e+04 -9.29508e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 9.64289e+01 1.94835e-04 DD step 179239999 load imb.: force 21.0% Step Time Lambda 179240000 3584800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10360e+03 1.18648e+04 1.87377e+01 6.52587e+01 -8.92096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38528e+04 -1.50131e+04 -1.23023e+05 3.12881e+04 -9.17350e+04 Temperature Pressure (bar) Constr. rmsd 3.06439e+02 4.50596e+01 2.05923e-04 DD step 179244999 load imb.: force 22.1% Step Time Lambda 179245000 3584900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02910e+03 1.17881e+04 1.74219e+01 7.25525e+01 -8.97574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41001e+04 -1.50213e+04 -1.23972e+05 3.09070e+04 -9.30645e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 1.29692e+02 2.05609e-04 DD step 179249999 load imb.: force 23.8% Step Time Lambda 179250000 3585000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03720e+03 1.19424e+04 1.47307e+01 6.41993e+01 -8.93854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41844e+04 -1.51127e+04 -1.23624e+05 3.03390e+04 -9.32850e+04 Temperature Pressure (bar) Constr. rmsd 2.97143e+02 -3.72020e+01 1.95160e-04 DD step 179254999 load imb.: force 20.6% Step Time Lambda 179255000 3585100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90389e+03 1.21005e+04 1.76343e+01 7.71445e+01 -8.93749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47357e+04 -1.51806e+04 -1.24192e+05 3.04263e+04 -9.37657e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 3.76422e+01 1.88632e-04 DD step 179259999 load imb.: force 21.6% Step Time Lambda 179260000 3585200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03792e+03 1.20358e+04 2.02963e+01 6.81036e+01 -8.91259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43608e+04 -1.51725e+04 -1.23497e+05 3.08914e+04 -9.26056e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 4.23192e+01 1.90763e-04 Writing checkpoint, step 179262330 at Tue Apr 7 20:07:38 2015 DD step 179264999 load imb.: force 20.6% Step Time Lambda 179265000 3585300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09031e+03 1.17690e+04 2.32090e+01 5.87604e+01 -8.89926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38467e+04 -1.49374e+04 -1.22835e+05 3.11000e+04 -9.17354e+04 Temperature Pressure (bar) Constr. rmsd 3.04597e+02 3.69995e+01 1.98032e-04 DD step 179269999 load imb.: force 23.5% Step Time Lambda 179270000 3585400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88449e+03 1.19618e+04 1.41337e+01 5.98188e+01 -8.94055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34607e+04 -1.50318e+04 -1.22978e+05 3.04425e+04 -9.25352e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 1.36321e+01 1.92372e-04 DD step 179274999 load imb.: force 20.6% Step Time Lambda 179275000 3585500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16661e+03 1.19490e+04 2.32428e+01 8.14015e+01 -8.91664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38465e+04 -1.51627e+04 -1.22955e+05 3.07345e+04 -9.22209e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 1.28422e+02 1.99583e-04 DD step 179279999 load imb.: force 21.7% Step Time Lambda 179280000 3585600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34289e+03 1.19903e+04 2.12295e+01 6.20638e+01 -8.90843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38416e+04 -1.51452e+04 -1.22655e+05 3.06935e+04 -9.19612e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 -2.71186e+01 1.96692e-04 DD step 179284999 load imb.: force 23.4% Step Time Lambda 179285000 3585700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06139e+03 1.18806e+04 1.89719e+01 3.95856e+01 -8.91351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35992e+04 -1.51041e+04 -1.22838e+05 3.07311e+04 -9.21068e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 1.51679e+01 1.90144e-04 DD step 179289999 load imb.: force 20.3% Step Time Lambda 179290000 3585800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94378e+03 1.19241e+04 2.31525e+01 6.14791e+01 -8.94992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34084e+04 -1.50058e+04 -1.22961e+05 3.10824e+04 -9.18785e+04 Temperature Pressure (bar) Constr. rmsd 3.04424e+02 -4.71016e+01 2.04246e-04 DD step 179294999 load imb.: force 21.6% Step Time Lambda 179295000 3585900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95173e+03 1.18718e+04 1.99226e+01 6.88555e+01 -8.91023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39163e+04 -1.50968e+04 -1.23203e+05 2.99241e+04 -9.32791e+04 Temperature Pressure (bar) Constr. rmsd 2.93079e+02 2.28226e+01 1.91593e-04 DD step 179299999 load imb.: force 20.2% Step Time Lambda 179300000 3586000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12575e+03 1.18289e+04 2.10379e+01 5.28019e+01 -8.94334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32576e+04 -1.50063e+04 -1.22669e+05 3.06738e+04 -9.19950e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -7.53613e+01 1.98501e-04 DD step 179304999 load imb.: force 20.6% Step Time Lambda 179305000 3586100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17519e+03 1.21797e+04 2.97248e+01 6.28796e+01 -8.91412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46779e+04 -1.52607e+04 -1.23632e+05 3.02247e+04 -9.34076e+04 Temperature Pressure (bar) Constr. rmsd 2.96024e+02 -5.50407e+00 1.99451e-04 DD step 179309999 load imb.: force 20.7% Step Time Lambda 179310000 3586200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21584e+03 1.19690e+04 2.71005e+01 6.34145e+01 -8.96131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43191e+04 -1.50112e+04 -1.23668e+05 3.06753e+04 -9.29928e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 -5.83083e+01 1.97205e-04 DD step 179314999 load imb.: force 21.1% Step Time Lambda 179315000 3586300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97368e+03 1.16924e+04 1.92935e+01 7.05376e+01 -8.94311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35438e+04 -1.48738e+04 -1.23093e+05 3.08225e+04 -9.22702e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 3.73884e+00 1.84151e-04 DD step 179319999 load imb.: force 23.2% Step Time Lambda 179320000 3586400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23879e+03 1.19212e+04 1.55943e+01 5.71649e+01 -8.97760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40475e+04 -1.50959e+04 -1.23687e+05 3.02333e+04 -9.34533e+04 Temperature Pressure (bar) Constr. rmsd 2.96109e+02 3.96925e+01 2.01241e-04 DD step 179324999 load imb.: force 20.8% Step Time Lambda 179325000 3586500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02117e+03 1.21370e+04 2.22682e+01 4.23769e+01 -8.96440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38294e+04 -1.50626e+04 -1.23313e+05 3.06006e+04 -9.27125e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 -5.89046e+01 2.00405e-04 DD step 179329999 load imb.: force 21.4% Step Time Lambda 179330000 3586600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08550e+03 1.18254e+04 1.62464e+01 4.12962e+01 -8.96656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36912e+04 -1.50440e+04 -1.23432e+05 3.11486e+04 -9.22837e+04 Temperature Pressure (bar) Constr. rmsd 3.05073e+02 2.33108e+01 2.06155e-04 DD step 179334999 load imb.: force 19.8% Step Time Lambda 179335000 3586700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16498e+03 1.21469e+04 2.05825e+01 6.67065e+01 -8.95108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44362e+04 -1.50798e+04 -1.23628e+05 3.06588e+04 -9.29688e+04 Temperature Pressure (bar) Constr. rmsd 3.00275e+02 3.09957e+01 1.99418e-04 DD step 179339999 load imb.: force 22.2% Step Time Lambda 179340000 3586800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05097e+03 1.18555e+04 1.76426e+01 7.88381e+01 -8.89880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37455e+04 -1.51513e+04 -1.22882e+05 3.04850e+04 -9.23970e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 -1.15526e+02 1.99847e-04 DD step 179344999 load imb.: force 23.5% Step Time Lambda 179345000 3586900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90752e+03 1.18234e+04 2.11323e+01 7.17452e+01 -8.97964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37213e+04 -1.49087e+04 -1.23603e+05 3.07713e+04 -9.28314e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 -2.92302e+01 2.00573e-04 DD step 179349999 load imb.: force 23.5% Step Time Lambda 179350000 3587000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00307e+03 1.16883e+04 1.41803e+01 4.74669e+01 -8.89784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34812e+04 -1.49653e+04 -1.22672e+05 3.07477e+04 -9.19241e+04 Temperature Pressure (bar) Constr. rmsd 3.01147e+02 2.68281e+00 2.00641e-04 DD step 179354999 load imb.: force 22.1% Step Time Lambda 179355000 3587100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77733e+03 1.19559e+04 1.05246e+01 6.10449e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35837e+04 -1.49713e+04 -1.23128e+05 3.04200e+04 -9.27076e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 1.95078e+01 1.95817e-04 DD step 179359999 load imb.: force 24.2% Step Time Lambda 179360000 3587200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13677e+03 1.17811e+04 1.91471e+01 5.74801e+01 -8.90392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38655e+04 -1.50152e+04 -1.22925e+05 3.08605e+04 -9.20649e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 -1.72034e+01 1.97963e-04 DD step 179364999 load imb.: force 19.9% Step Time Lambda 179365000 3587300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18486e+03 1.20023e+04 1.86343e+01 5.64746e+01 -8.95025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42430e+04 -1.52058e+04 -1.23689e+05 3.07713e+04 -9.29178e+04 Temperature Pressure (bar) Constr. rmsd 3.01377e+02 -2.00317e+01 2.02042e-04 DD step 179369999 load imb.: force 22.4% Step Time Lambda 179370000 3587400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04639e+03 1.22876e+04 1.03834e+01 6.89219e+01 -8.90689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52296e+04 -1.51378e+04 -1.24023e+05 3.08559e+04 -9.31671e+04 Temperature Pressure (bar) Constr. rmsd 3.02206e+02 7.04027e+01 1.96449e-04 DD step 179374999 load imb.: force 20.2% Step Time Lambda 179375000 3587500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05838e+03 1.20031e+04 2.83186e+01 6.01682e+01 -8.94723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38082e+04 -1.49625e+04 -1.23093e+05 3.09321e+04 -9.21609e+04 Temperature Pressure (bar) Constr. rmsd 3.02953e+02 5.93256e+01 2.03503e-04 DD step 179379999 load imb.: force 24.8% Step Time Lambda 179380000 3587600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13227e+03 1.18831e+04 1.80899e+01 7.12052e+01 -8.93986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35149e+04 -1.49961e+04 -1.22805e+05 3.07766e+04 -9.20284e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 3.21168e+01 1.94548e-04 DD step 179384999 load imb.: force 21.1% Step Time Lambda 179385000 3587700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25093e+03 1.18246e+04 2.87434e+01 4.04082e+01 -8.90398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38186e+04 -1.50657e+04 -1.22779e+05 3.07554e+04 -9.20241e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -7.65381e+01 2.07601e-04 DD step 179389999 load imb.: force 20.6% Step Time Lambda 179390000 3587800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16390e+03 1.21161e+04 1.65721e+01 6.91042e+01 -8.89719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41111e+04 -1.50676e+04 -1.22785e+05 3.07318e+04 -9.20531e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 1.02621e+02 1.92167e-04 DD step 179394999 load imb.: force 24.6% Step Time Lambda 179395000 3587900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11692e+03 1.19974e+04 2.24261e+01 4.70423e+01 -8.98761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39850e+04 -1.50471e+04 -1.23724e+05 3.03431e+04 -9.33812e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 3.34135e+01 1.94593e-04 DD step 179399999 load imb.: force 19.6% Step Time Lambda 179400000 3588000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20917e+03 1.17918e+04 3.46961e+01 7.07100e+01 -8.87099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41876e+04 -1.51333e+04 -1.22924e+05 3.00632e+04 -9.28612e+04 Temperature Pressure (bar) Constr. rmsd 2.94442e+02 -2.94712e+01 1.93748e-04 DD step 179404999 load imb.: force 21.8% Step Time Lambda 179405000 3588100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93421e+03 1.17194e+04 2.27698e+01 7.48717e+01 -8.92268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33887e+04 -1.48348e+04 -1.22699e+05 3.03831e+04 -9.23160e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 3.04498e+01 1.96013e-04 DD step 179409999 load imb.: force 21.3% Step Time Lambda 179410000 3588200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08815e+03 1.17010e+04 1.71181e+01 7.94474e+01 -8.94080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38771e+04 -1.50347e+04 -1.23434e+05 3.08312e+04 -9.26028e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -3.51855e+01 2.09757e-04 DD step 179414999 load imb.: force 25.8% Step Time Lambda 179415000 3588300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20214e+03 1.20596e+04 1.86084e+01 5.05132e+01 -8.90378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37100e+04 -1.51493e+04 -1.22566e+05 3.07420e+04 -9.18242e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 4.30025e+01 1.87850e-04 DD step 179419999 load imb.: force 22.9% Step Time Lambda 179420000 3588400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13803e+03 1.19655e+04 8.34078e+00 6.07891e+01 -8.91964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41185e+04 -1.51583e+04 -1.23301e+05 3.10201e+04 -9.22804e+04 Temperature Pressure (bar) Constr. rmsd 3.03815e+02 -7.03898e+01 1.91510e-04 DD step 179424999 load imb.: force 23.2% Step Time Lambda 179425000 3588500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10030e+03 1.19894e+04 1.97600e+01 5.41772e+01 -8.95329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38756e+04 -1.49654e+04 -1.23210e+05 3.09417e+04 -9.22685e+04 Temperature Pressure (bar) Constr. rmsd 3.03046e+02 5.27261e+01 1.94494e-04 DD step 179429999 load imb.: force 19.4% Step Time Lambda 179430000 3588600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00215e+03 1.20425e+04 2.71460e+01 6.18362e+01 -8.92529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42992e+04 -1.50263e+04 -1.23445e+05 3.07455e+04 -9.26993e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 7.25839e+01 2.05958e-04 DD step 179434999 load imb.: force 23.1% Step Time Lambda 179435000 3588700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95073e+03 1.17689e+04 2.85620e+01 5.91240e+01 -8.91823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37313e+04 -1.50985e+04 -1.23205e+05 3.06437e+04 -9.25611e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 -7.35460e+01 2.05352e-04 DD step 179439999 load imb.: force 22.2% Step Time Lambda 179440000 3588800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24265e+03 1.19395e+04 2.07171e+01 7.48272e+01 -8.93148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42220e+04 -1.50160e+04 -1.23275e+05 3.06856e+04 -9.25896e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 4.01317e+01 2.02975e-04 DD step 179444999 load imb.: force 20.7% Step Time Lambda 179445000 3588900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26403e+03 1.17390e+04 1.55336e+01 6.20359e+01 -8.93968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35599e+04 -1.50965e+04 -1.22973e+05 3.04620e+04 -9.25105e+04 Temperature Pressure (bar) Constr. rmsd 2.98348e+02 -4.53610e+01 2.11072e-04 DD step 179449999 load imb.: force 22.0% Step Time Lambda 179450000 3589000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91305e+03 1.18126e+04 1.24931e+01 5.51644e+01 -8.94959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41430e+04 -1.48258e+04 -1.23671e+05 3.07429e+04 -9.29284e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 5.07527e+01 2.02536e-04 DD step 179454999 load imb.: force 22.0% Step Time Lambda 179455000 3589100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11512e+03 1.16990e+04 2.12670e+01 7.06178e+01 -8.88288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43100e+04 -1.49575e+04 -1.23190e+05 3.15587e+04 -9.16316e+04 Temperature Pressure (bar) Constr. rmsd 3.09089e+02 8.16061e+01 1.97505e-04 DD step 179459999 load imb.: force 19.2% Step Time Lambda 179460000 3589200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15685e+03 1.21141e+04 1.74774e+01 5.58728e+01 -8.93411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44605e+04 -1.52481e+04 -1.23705e+05 3.07103e+04 -9.29951e+04 Temperature Pressure (bar) Constr. rmsd 3.00780e+02 -8.39701e+00 1.94165e-04 DD step 179464999 load imb.: force 21.1% Step Time Lambda 179465000 3589300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95679e+03 1.22426e+04 1.94527e+01 8.47076e+01 -8.90442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50827e+04 -1.52785e+04 -1.24102e+05 3.07895e+04 -9.33123e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 3.86381e+01 2.16369e-04 DD step 179469999 load imb.: force 20.7% Step Time Lambda 179470000 3589400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93003e+03 1.17827e+04 6.43261e+00 7.30173e+01 -8.93838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38235e+04 -1.48103e+04 -1.23225e+05 3.11288e+04 -9.20967e+04 Temperature Pressure (bar) Constr. rmsd 3.04879e+02 -5.32044e+00 1.91996e-04 DD step 179474999 load imb.: force 20.2% Step Time Lambda 179475000 3589500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11528e+03 1.19860e+04 1.84534e+01 6.09097e+01 -8.92767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42217e+04 -1.52299e+04 -1.23548e+05 3.08557e+04 -9.26920e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 7.21774e+01 2.10887e-04 DD step 179479999 load imb.: force 21.8% Step Time Lambda 179480000 3589600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94711e+03 1.17803e+04 1.33782e+01 7.10604e+01 -8.91075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36568e+04 -1.50287e+04 -1.22981e+05 3.06700e+04 -9.23113e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 3.64525e+01 2.07068e-04 DD step 179484999 load imb.: force 22.5% Step Time Lambda 179485000 3589700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21973e+03 1.19474e+04 3.34305e+01 7.01501e+01 -8.93670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44518e+04 -1.51346e+04 -1.23683e+05 3.04388e+04 -9.32438e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 -1.27496e+01 1.98189e-04 DD step 179489999 load imb.: force 23.0% Step Time Lambda 179490000 3589800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15049e+03 1.17091e+04 3.12882e+01 4.77345e+01 -8.90409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39121e+04 -1.49595e+04 -1.22974e+05 3.13759e+04 -9.15980e+04 Temperature Pressure (bar) Constr. rmsd 3.07299e+02 3.14775e+01 2.04622e-04 DD step 179494999 load imb.: force 25.0% Step Time Lambda 179495000 3589900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12297e+03 1.19459e+04 1.93324e+01 7.03713e+01 -8.95589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42325e+04 -1.50297e+04 -1.23663e+05 3.03206e+04 -9.33420e+04 Temperature Pressure (bar) Constr. rmsd 2.96963e+02 3.68499e+01 2.03232e-04 DD step 179499999 load imb.: force 20.3% Step Time Lambda 179500000 3590000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07819e+03 1.18856e+04 1.41728e+01 5.19118e+01 -8.98874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41591e+04 -1.50358e+04 -1.24052e+05 3.05073e+04 -9.35452e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 7.03226e+00 1.96408e-04 DD step 179504999 load imb.: force 19.9% Step Time Lambda 179505000 3590100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98038e+03 1.19655e+04 1.81143e+01 6.24641e+01 -8.92755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43067e+04 -1.50597e+04 -1.23616e+05 3.11504e+04 -9.24651e+04 Temperature Pressure (bar) Constr. rmsd 3.05090e+02 -1.54946e+00 2.14522e-04 DD step 179509999 load imb.: force 20.7% Step Time Lambda 179510000 3590200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02402e+03 1.20337e+04 1.46618e+01 6.29330e+01 -8.92495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42225e+04 -1.50046e+04 -1.23341e+05 3.05998e+04 -9.27415e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 4.86333e+01 1.92439e-04 DD step 179514999 load imb.: force 21.5% Step Time Lambda 179515000 3590300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20637e+03 1.20573e+04 2.46048e+01 6.94860e+01 -8.99639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46270e+04 -1.52897e+04 -1.24523e+05 3.07704e+04 -9.37525e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 7.11254e+01 1.92485e-04 DD step 179519999 load imb.: force 20.4% Step Time Lambda 179520000 3590400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07942e+03 1.17530e+04 1.14920e+01 4.23037e+01 -8.92046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41583e+04 -1.51281e+04 -1.23605e+05 3.02391e+04 -9.33657e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 -9.85210e+01 1.93712e-04 DD step 179524999 load imb.: force 23.0% Step Time Lambda 179525000 3590500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21698e+03 1.20410e+04 1.50085e+01 6.43432e+01 -8.92938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44024e+04 -1.51509e+04 -1.23510e+05 3.02790e+04 -9.32308e+04 Temperature Pressure (bar) Constr. rmsd 2.96556e+02 -1.01557e+02 1.92966e-04 DD step 179529999 load imb.: force 25.3% Step Time Lambda 179530000 3590600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12332e+03 1.20882e+04 1.46415e+01 6.32718e+01 -8.94476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43359e+04 -1.51982e+04 -1.23692e+05 3.04893e+04 -9.32031e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 5.28483e+01 1.98564e-04 DD step 179534999 load imb.: force 22.9% Step Time Lambda 179535000 3590700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00298e+03 1.20623e+04 1.37219e+01 6.82010e+01 -8.89852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42276e+04 -1.51483e+04 -1.23214e+05 3.06798e+04 -9.25341e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 5.92684e+01 2.05475e-04 DD step 179539999 load imb.: force 20.8% Step Time Lambda 179540000 3590800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15171e+03 1.19957e+04 1.28799e+01 4.62168e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40427e+04 -1.50356e+04 -1.23247e+05 3.09624e+04 -9.22842e+04 Temperature Pressure (bar) Constr. rmsd 3.03250e+02 1.32804e+02 1.98324e-04 DD step 179544999 load imb.: force 25.2% Step Time Lambda 179545000 3590900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94107e+03 1.17841e+04 1.65194e+01 5.95589e+01 -8.91235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38896e+04 -1.50430e+04 -1.23255e+05 3.08062e+04 -9.24487e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 8.49610e+01 1.98400e-04 DD step 179549999 load imb.: force 22.0% Step Time Lambda 179550000 3591000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04064e+03 1.19145e+04 1.55881e+01 6.79842e+01 -8.90843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35969e+04 -1.50744e+04 -1.22717e+05 3.01766e+04 -9.25402e+04 Temperature Pressure (bar) Constr. rmsd 2.95553e+02 -7.31916e+01 1.90775e-04 DD step 179554999 load imb.: force 21.5% Step Time Lambda 179555000 3591100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07624e+03 1.19024e+04 3.44939e+01 5.02341e+01 -8.89910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44486e+04 -1.50733e+04 -1.23450e+05 3.06305e+04 -9.28190e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 5.74258e+01 1.88135e-04 DD step 179559999 load imb.: force 19.6% Step Time Lambda 179560000 3591200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96314e+03 1.17612e+04 1.44614e+01 5.74166e+01 -8.92551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42326e+04 -1.49467e+04 -1.23638e+05 3.03496e+04 -9.32886e+04 Temperature Pressure (bar) Constr. rmsd 2.97247e+02 -6.69620e+01 1.95558e-04 DD step 179564999 load imb.: force 22.6% Step Time Lambda 179565000 3591300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96125e+03 1.18379e+04 1.70639e+01 5.73066e+01 -8.92793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.49993e+04 -1.23559e+05 3.07488e+04 -9.28098e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 -5.68190e+01 1.92275e-04 DD step 179569999 load imb.: force 22.6% Step Time Lambda 179570000 3591400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96106e+03 1.20405e+04 1.98130e+01 5.49466e+01 -8.84649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46579e+04 -1.50762e+04 -1.23123e+05 3.00617e+04 -9.30608e+04 Temperature Pressure (bar) Constr. rmsd 2.94428e+02 5.48769e+01 1.87629e-04 DD step 179574999 load imb.: force 21.2% Step Time Lambda 179575000 3591500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11027e+03 1.19036e+04 2.21262e+01 4.80292e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38576e+04 -1.50385e+04 -1.22937e+05 3.01257e+04 -9.28108e+04 Temperature Pressure (bar) Constr. rmsd 2.95054e+02 -7.27206e+01 1.85424e-04 DD step 179579999 load imb.: force 25.1% Step Time Lambda 179580000 3591600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19938e+03 1.20080e+04 2.64327e+01 5.60337e+01 -8.90794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45872e+04 -1.50840e+04 -1.23461e+05 3.08177e+04 -9.26431e+04 Temperature Pressure (bar) Constr. rmsd 3.01832e+02 -3.45202e+01 1.96806e-04 DD step 179584999 load imb.: force 21.4% Step Time Lambda 179585000 3591700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24188e+03 1.19992e+04 3.07465e+01 6.32043e+01 -8.94633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44129e+04 -1.51658e+04 -1.23707e+05 3.08684e+04 -9.28387e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 1.98367e-01 2.10398e-04 DD step 179589999 load imb.: force 23.2% Step Time Lambda 179590000 3591800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96071e+03 1.18519e+04 1.50266e+01 6.12384e+01 -8.95104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37734e+04 -1.50327e+04 -1.23428e+05 3.06463e+04 -9.27812e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 -8.27297e+01 2.03282e-04 DD step 179594999 load imb.: force 22.6% Step Time Lambda 179595000 3591900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14959e+03 1.19675e+04 1.46545e+01 8.77609e+01 -8.90590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40093e+04 -1.50279e+04 -1.22877e+05 3.07853e+04 -9.20914e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 -5.08736e+01 1.95700e-04 DD step 179599999 load imb.: force 20.2% Step Time Lambda 179600000 3592000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01321e+03 1.19017e+04 2.11794e+01 5.73146e+01 -8.93032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36484e+04 -1.50563e+04 -1.23015e+05 3.03055e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 2.96815e+02 3.94042e+01 2.00589e-04 DD step 179604999 load imb.: force 22.4% Step Time Lambda 179605000 3592100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94529e+03 1.16122e+04 1.64549e+01 6.04911e+01 -8.88487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29933e+04 -1.47507e+04 -1.21958e+05 3.06746e+04 -9.12836e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -2.48754e+01 2.00434e-04 DD step 179609999 load imb.: force 23.7% Step Time Lambda 179610000 3592200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11690e+03 1.19311e+04 3.03109e+01 5.35352e+01 -8.95004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36762e+04 -1.50688e+04 -1.23114e+05 3.03162e+04 -9.27974e+04 Temperature Pressure (bar) Constr. rmsd 2.96920e+02 1.27390e+02 1.96979e-04 DD step 179614999 load imb.: force 21.9% Step Time Lambda 179615000 3592300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10580e+03 1.19158e+04 2.70010e+01 5.35354e+01 -8.87200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44813e+04 -1.50599e+04 -1.23159e+05 3.06622e+04 -9.24970e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 7.99925e+01 1.90206e-04 DD step 179619999 load imb.: force 23.3% Step Time Lambda 179620000 3592400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93093e+03 1.18010e+04 1.35009e+01 5.78912e+01 -8.96556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36021e+04 -1.50175e+04 -1.23472e+05 3.04515e+04 -9.30203e+04 Temperature Pressure (bar) Constr. rmsd 2.98246e+02 -9.43208e+01 2.11720e-04 DD step 179624999 load imb.: force 23.5% Step Time Lambda 179625000 3592500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91925e+03 1.20066e+04 1.34186e+01 4.12141e+01 -8.93650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39528e+04 -1.49638e+04 -1.23301e+05 3.01910e+04 -9.31102e+04 Temperature Pressure (bar) Constr. rmsd 2.95694e+02 1.45272e+01 1.89659e-04 DD step 179629999 load imb.: force 20.4% Step Time Lambda 179630000 3592600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02594e+03 1.20375e+04 1.34899e+01 5.89099e+01 -8.92106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38396e+04 -1.50971e+04 -1.23012e+05 3.06399e+04 -9.23717e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -3.09571e+01 1.97475e-04 DD step 179634999 load imb.: force 22.1% Step Time Lambda 179635000 3592700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81048e+03 1.19885e+04 2.14888e+01 6.59196e+01 -8.90194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40351e+04 -1.49401e+04 -1.23108e+05 3.07988e+04 -9.23094e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 3.90525e+01 1.95136e-04 DD step 179639999 load imb.: force 22.4% Step Time Lambda 179640000 3592800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94994e+03 1.18403e+04 2.66551e+01 7.47388e+01 -8.90211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27166e+04 -1.49789e+04 -1.21825e+05 3.04525e+04 -9.13724e+04 Temperature Pressure (bar) Constr. rmsd 2.98256e+02 -1.10583e+02 1.86061e-04 DD step 179644999 load imb.: force 20.3% Step Time Lambda 179645000 3592900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14451e+03 1.21280e+04 2.34516e+01 8.21158e+01 -8.93795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39372e+04 -1.52047e+04 -1.23143e+05 3.06372e+04 -9.25062e+04 Temperature Pressure (bar) Constr. rmsd 3.00064e+02 3.63568e+01 2.00771e-04 DD step 179649999 load imb.: force 23.0% Step Time Lambda 179650000 3593000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99336e+03 1.19764e+04 3.06518e+01 7.17009e+01 -8.94094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35847e+04 -1.49798e+04 -1.22902e+05 3.08663e+04 -9.20354e+04 Temperature Pressure (bar) Constr. rmsd 3.02308e+02 -1.48824e+01 1.96088e-04 DD step 179654999 load imb.: force 20.0% Step Time Lambda 179655000 3593100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97350e+03 1.19743e+04 1.81212e+01 6.58470e+01 -8.94235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40853e+04 -1.49019e+04 -1.23379e+05 3.03869e+04 -9.29920e+04 Temperature Pressure (bar) Constr. rmsd 2.97612e+02 -5.76721e+01 1.97452e-04 DD step 179659999 load imb.: force 22.8% Step Time Lambda 179660000 3593200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88230e+03 1.19998e+04 1.80665e+01 4.38330e+01 -8.86524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42225e+04 -1.51656e+04 -1.23097e+05 3.05740e+04 -9.25225e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 -9.45232e+01 2.00344e-04 DD step 179664999 load imb.: force 23.8% Step Time Lambda 179665000 3593300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06187e+03 1.18432e+04 1.35705e+01 6.62211e+01 -8.95088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35490e+04 -1.50023e+04 -1.23075e+05 3.05285e+04 -9.25466e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 4.70199e+01 1.90136e-04 DD step 179669999 load imb.: force 23.9% Step Time Lambda 179670000 3593400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11407e+03 1.20006e+04 1.46581e+01 6.51209e+01 -8.92286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40492e+04 -1.51210e+04 -1.23204e+05 3.08037e+04 -9.24007e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 -1.02010e+01 2.03513e-04 DD step 179674999 load imb.: force 18.8% Step Time Lambda 179675000 3593500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97860e+03 1.17017e+04 2.21639e+01 6.12068e+01 -8.93359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37110e+04 -1.49846e+04 -1.23268e+05 3.03432e+04 -9.29247e+04 Temperature Pressure (bar) Constr. rmsd 2.97185e+02 -2.43615e+01 2.06806e-04 DD step 179679999 load imb.: force 24.8% Step Time Lambda 179680000 3593600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10940e+03 1.18057e+04 2.15489e+01 4.97285e+01 -8.97113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42197e+04 -1.50090e+04 -1.23954e+05 3.08315e+04 -9.31220e+04 Temperature Pressure (bar) Constr. rmsd 3.01967e+02 -9.51981e+00 1.97379e-04 DD step 179684999 load imb.: force 23.3% Step Time Lambda 179685000 3593700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09606e+03 1.18549e+04 7.35379e+00 7.93041e+01 -8.91668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38238e+04 -1.49213e+04 -1.22874e+05 3.07151e+04 -9.21591e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 -1.83518e+01 1.92670e-04 DD step 179689999 load imb.: force 18.4% Step Time Lambda 179690000 3593800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15325e+03 1.21237e+04 2.85616e+01 5.71239e+01 -8.99741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43487e+04 -1.51597e+04 -1.24120e+05 3.06898e+04 -9.34300e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 -7.28308e+01 2.05346e-04 DD step 179694999 load imb.: force 21.3% Step Time Lambda 179695000 3593900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13648e+03 1.18992e+04 1.19995e+01 4.68638e+01 -8.95258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39062e+04 -1.49940e+04 -1.23331e+05 3.10340e+04 -9.22975e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 -5.64676e+01 1.97365e-04 DD step 179699999 load imb.: force 22.6% Step Time Lambda 179700000 3594000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02240e+03 1.20809e+04 1.08893e+01 7.14142e+01 -8.90702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44436e+04 -1.50655e+04 -1.23394e+05 3.05797e+04 -9.28139e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 7.60017e+01 1.95182e-04 DD step 179704999 load imb.: force 21.6% Step Time Lambda 179705000 3594100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13308e+03 1.19477e+04 1.73122e+01 5.28845e+01 -8.96098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36273e+04 -1.50860e+04 -1.23172e+05 3.08861e+04 -9.22859e+04 Temperature Pressure (bar) Constr. rmsd 3.02501e+02 -7.75219e+01 1.97060e-04 DD step 179709999 load imb.: force 21.2% Step Time Lambda 179710000 3594200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07087e+03 1.18972e+04 2.30784e+01 5.75350e+01 -8.92874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34056e+04 -1.48937e+04 -1.22538e+05 3.10493e+04 -9.14886e+04 Temperature Pressure (bar) Constr. rmsd 3.04100e+02 -3.14522e+01 2.05598e-04 DD step 179714999 load imb.: force 20.7% Step Time Lambda 179715000 3594300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08734e+03 1.19777e+04 5.39551e+00 4.72798e+01 -8.97793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37849e+04 -1.49702e+04 -1.23417e+05 3.11761e+04 -9.22406e+04 Temperature Pressure (bar) Constr. rmsd 3.05342e+02 1.05792e+00 2.02601e-04 DD step 179719999 load imb.: force 22.1% Step Time Lambda 179720000 3594400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12357e+03 1.19136e+04 2.34255e+01 6.94684e+01 -8.89880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35217e+04 -1.49486e+04 -1.22328e+05 3.06096e+04 -9.17186e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -2.07341e+01 1.98480e-04 Writing checkpoint, step 179720270 at Tue Apr 7 20:22:38 2015 DD step 179724999 load imb.: force 20.7% Step Time Lambda 179725000 3594500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11184e+03 1.21863e+04 3.33622e+01 4.65469e+01 -8.92880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45250e+04 -1.52652e+04 -1.23700e+05 3.06954e+04 -9.30048e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -4.04543e+01 2.01696e-04 DD step 179729999 load imb.: force 20.8% Step Time Lambda 179730000 3594600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10988e+03 1.17037e+04 1.65581e+01 6.43187e+01 -8.94505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32483e+04 -1.49074e+04 -1.22712e+05 3.07110e+04 -9.20007e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 -1.00452e+02 1.89668e-04 DD step 179734999 load imb.: force 18.7% Step Time Lambda 179735000 3594700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04868e+03 1.19623e+04 2.34061e+01 6.77323e+01 -8.94315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38953e+04 -1.51728e+04 -1.23397e+05 3.07905e+04 -9.26070e+04 Temperature Pressure (bar) Constr. rmsd 3.01565e+02 -1.67205e+01 2.03346e-04 DD step 179739999 load imb.: force 23.1% Step Time Lambda 179740000 3594800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12043e+03 1.18644e+04 2.67458e+01 8.77154e+01 -8.98583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40028e+04 -1.49953e+04 -1.23757e+05 3.06141e+04 -9.31429e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -3.95012e+01 1.85638e-04 DD step 179744999 load imb.: force 21.9% Step Time Lambda 179745000 3594900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36215e+03 1.18018e+04 1.01152e+01 5.17563e+01 -8.90067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32065e+04 -1.49822e+04 -1.21970e+05 3.08105e+04 -9.11591e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 -8.21159e+01 1.97190e-04 DD step 179749999 load imb.: force 21.6% Step Time Lambda 179750000 3595000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04128e+03 1.17809e+04 3.02251e+01 6.79387e+01 -8.96262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36484e+04 -1.50083e+04 -1.23363e+05 3.06306e+04 -9.27319e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -1.97458e+01 1.98253e-04 DD step 179754999 load imb.: force 22.2% Step Time Lambda 179755000 3595100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87854e+03 1.17604e+04 1.12763e+01 6.98842e+01 -9.01433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31755e+04 -1.49944e+04 -1.23593e+05 3.08977e+04 -9.26955e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 -2.16291e+01 1.97723e-04 DD step 179759999 load imb.: force 21.5% Step Time Lambda 179760000 3595200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26885e+03 1.17555e+04 7.33947e+00 7.43181e+01 -8.96447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40111e+04 -1.49652e+04 -1.23515e+05 3.08793e+04 -9.26355e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 1.78289e+01 1.90016e-04 DD step 179764999 load imb.: force 24.0% Step Time Lambda 179765000 3595300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12637e+03 1.20674e+04 2.00986e+01 5.07105e+01 -8.93984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43953e+04 -1.51543e+04 -1.23683e+05 3.01452e+04 -9.35382e+04 Temperature Pressure (bar) Constr. rmsd 2.95246e+02 -1.05192e+01 1.99871e-04 DD step 179769999 load imb.: force 21.4% Step Time Lambda 179770000 3595400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94277e+03 1.16989e+04 2.46445e+01 5.73564e+01 -8.91220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30906e+04 -1.49100e+04 -1.22399e+05 3.09296e+04 -9.14694e+04 Temperature Pressure (bar) Constr. rmsd 3.02928e+02 7.03020e+01 2.04082e-04 DD step 179774999 load imb.: force 23.6% Step Time Lambda 179775000 3595500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92941e+03 1.20136e+04 8.57673e+00 7.53991e+01 -8.97842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42297e+04 -1.50654e+04 -1.24052e+05 3.07921e+04 -9.32601e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -4.67174e+00 1.95031e-04 DD step 179779999 load imb.: force 20.7% Step Time Lambda 179780000 3595600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05283e+03 1.16135e+04 2.47024e+01 6.56180e+01 -8.96676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37047e+04 -1.50294e+04 -1.23645e+05 3.04477e+04 -9.31973e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 4.89400e+01 1.90216e-04 DD step 179784999 load imb.: force 22.0% Step Time Lambda 179785000 3595700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89394e+03 1.16836e+04 1.24610e+01 6.75037e+01 -8.93786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34874e+04 -1.48949e+04 -1.23103e+05 3.09477e+04 -9.21557e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 2.89874e+01 1.93060e-04 DD step 179789999 load imb.: force 24.1% Step Time Lambda 179790000 3595800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13041e+03 1.19043e+04 2.27827e+01 4.45270e+01 -8.91929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40988e+04 -1.49644e+04 -1.23154e+05 3.03583e+04 -9.27959e+04 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 1.45301e+01 1.99262e-04 DD step 179794999 load imb.: force 22.5% Step Time Lambda 179795000 3595900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13504e+03 1.19680e+04 1.04095e+01 6.69223e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41006e+04 -1.50488e+04 -1.23287e+05 3.06813e+04 -9.26061e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 5.31451e+00 2.02995e-04 DD step 179799999 load imb.: force 20.2% Step Time Lambda 179800000 3596000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12300e+03 1.17100e+04 1.15876e+01 6.54965e+01 -8.87124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38261e+04 -1.49021e+04 -1.22530e+05 3.05457e+04 -9.19848e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 6.52578e+01 1.93799e-04 DD step 179804999 load imb.: force 18.6% Step Time Lambda 179805000 3596100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13799e+03 1.18838e+04 1.62989e+01 6.95537e+01 -8.94446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36500e+04 -1.51458e+04 -1.23133e+05 3.07505e+04 -9.23823e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -8.02297e+01 1.94850e-04 DD step 179809999 load imb.: force 20.1% Step Time Lambda 179810000 3596200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20471e+03 1.17671e+04 1.89298e+01 6.06499e+01 -8.99613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37183e+04 -1.49948e+04 -1.23623e+05 3.04875e+04 -9.31355e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 -8.64674e+01 1.90268e-04 DD step 179814999 load imb.: force 22.8% Step Time Lambda 179815000 3596300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93632e+03 1.21592e+04 1.33216e+01 6.63482e+01 -8.87570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47829e+04 -1.52351e+04 -1.23600e+05 3.04317e+04 -9.31680e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -8.30045e+01 1.94464e-04 DD step 179819999 load imb.: force 20.4% Step Time Lambda 179820000 3596400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88601e+03 1.19799e+04 1.67157e+01 5.61059e+01 -8.90240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50908e+04 -1.50693e+04 -1.24245e+05 3.07513e+04 -9.34941e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 4.26565e+01 1.90835e-04 DD step 179824999 load imb.: force 21.3% Step Time Lambda 179825000 3596500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87923e+03 1.16646e+04 1.11800e+01 6.08560e+01 -8.92915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35272e+04 -1.48597e+04 -1.23063e+05 3.11940e+04 -9.18686e+04 Temperature Pressure (bar) Constr. rmsd 3.05517e+02 -1.67347e+01 1.98550e-04 DD step 179829999 load imb.: force 24.5% Step Time Lambda 179830000 3596600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96540e+03 1.22306e+04 1.71118e+01 7.47330e+01 -8.94299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43739e+04 -1.52080e+04 -1.23724e+05 3.05431e+04 -9.31809e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 -1.27190e+02 1.88139e-04 DD step 179834999 load imb.: force 19.2% Step Time Lambda 179835000 3596700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10133e+03 1.19516e+04 1.17640e+01 3.74667e+01 -8.92655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40529e+04 -1.49531e+04 -1.23169e+05 3.03527e+04 -9.28166e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 1.65743e+01 1.97484e-04 DD step 179839999 load imb.: force 22.4% Step Time Lambda 179840000 3596800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97418e+03 1.19713e+04 2.89672e+01 5.05731e+01 -8.90887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39742e+04 -1.50232e+04 -1.23061e+05 3.01895e+04 -9.28716e+04 Temperature Pressure (bar) Constr. rmsd 2.95679e+02 -4.25203e+01 2.01209e-04 DD step 179844999 load imb.: force 18.4% Step Time Lambda 179845000 3596900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22544e+03 1.18381e+04 1.76786e+01 4.99896e+01 -8.93712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40079e+04 -1.50260e+04 -1.23274e+05 3.03454e+04 -9.29285e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 -1.85283e+01 1.93258e-04 DD step 179849999 load imb.: force 25.9% Step Time Lambda 179850000 3597000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19792e+03 1.17903e+04 2.44986e+01 4.62147e+01 -8.88825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39957e+04 -1.49618e+04 -1.22781e+05 3.04710e+04 -9.23101e+04 Temperature Pressure (bar) Constr. rmsd 2.98436e+02 9.76461e+00 1.92621e-04 DD step 179854999 load imb.: force 21.7% Step Time Lambda 179855000 3597100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10730e+03 1.18466e+04 2.00428e+01 6.65950e+01 -8.96750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39283e+04 -1.50325e+04 -1.23595e+05 3.06574e+04 -9.29380e+04 Temperature Pressure (bar) Constr. rmsd 3.00262e+02 1.04117e+02 1.98186e-04 DD step 179859999 load imb.: force 25.7% Step Time Lambda 179860000 3597200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07615e+03 1.17836e+04 1.80144e+01 4.49020e+01 -8.94175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38960e+04 -1.49801e+04 -1.23371e+05 3.06715e+04 -9.26995e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 -6.03646e+01 1.98563e-04 DD step 179864999 load imb.: force 22.8% Step Time Lambda 179865000 3597300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10889e+03 1.18967e+04 1.29343e+01 5.93707e+01 -8.99347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39502e+04 -1.49264e+04 -1.23733e+05 3.03005e+04 -9.34330e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 -5.13045e+01 1.94086e-04 DD step 179869999 load imb.: force 20.3% Step Time Lambda 179870000 3597400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25952e+03 1.17956e+04 2.56548e+01 5.09781e+01 -8.96630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32451e+04 -1.50518e+04 -1.22828e+05 3.06131e+04 -9.22151e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -2.11247e+01 1.87887e-04 DD step 179874999 load imb.: force 21.4% Step Time Lambda 179875000 3597500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12586e+03 1.19351e+04 1.72915e+01 6.38142e+01 -8.96623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37314e+04 -1.49531e+04 -1.23205e+05 3.03725e+04 -9.28322e+04 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 -4.96989e+01 2.00488e-04 DD step 179879999 load imb.: force 20.2% Step Time Lambda 179880000 3597600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16325e+03 1.19868e+04 1.37431e+01 6.14937e+01 -8.87454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47680e+04 -1.51452e+04 -1.23433e+05 3.07974e+04 -9.26359e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 2.50775e+01 1.93153e-04 DD step 179884999 load imb.: force 19.8% Step Time Lambda 179885000 3597700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97254e+03 1.19818e+04 2.62229e+01 8.04253e+01 -8.95730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43882e+04 -1.50248e+04 -1.23925e+05 3.01370e+04 -9.37880e+04 Temperature Pressure (bar) Constr. rmsd 2.95165e+02 5.88893e+01 2.05504e-04 DD step 179889999 load imb.: force 23.7% Step Time Lambda 179890000 3597800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96640e+03 1.18485e+04 1.21349e+01 7.29283e+01 -8.97189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36962e+04 -1.49558e+04 -1.23471e+05 3.09563e+04 -9.25147e+04 Temperature Pressure (bar) Constr. rmsd 3.03189e+02 -4.82463e+01 1.87229e-04 DD step 179894999 load imb.: force 20.2% Step Time Lambda 179895000 3597900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97302e+03 1.18025e+04 1.40979e+01 5.91100e+01 -8.91362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38261e+04 -1.50024e+04 -1.23116e+05 3.11682e+04 -9.19477e+04 Temperature Pressure (bar) Constr. rmsd 3.05265e+02 -7.62079e+01 1.90603e-04 DD step 179899999 load imb.: force 20.3% Step Time Lambda 179900000 3598000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17899e+03 1.19680e+04 7.55912e+00 7.08872e+01 -8.90317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45458e+04 -1.49878e+04 -1.23340e+05 3.03797e+04 -9.29602e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 -7.92744e+00 1.93200e-04 DD step 179904999 load imb.: force 22.0% Step Time Lambda 179905000 3598100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03551e+03 1.19711e+04 2.16608e+01 4.87859e+01 -8.91624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.50270e+04 -1.23685e+05 3.06234e+04 -9.30619e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 6.12993e+01 2.01529e-04 DD step 179909999 load imb.: force 19.6% Step Time Lambda 179910000 3598200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04932e+03 1.17413e+04 1.76470e+01 5.90000e+01 -8.95818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40372e+04 -1.49371e+04 -1.23689e+05 3.08836e+04 -9.28052e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 -4.05773e+01 1.92730e-04 DD step 179914999 load imb.: force 20.3% Step Time Lambda 179915000 3598300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91422e+03 1.19095e+04 1.16893e+01 5.38586e+01 -8.94411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38703e+04 -1.50466e+04 -1.23469e+05 3.10526e+04 -9.24161e+04 Temperature Pressure (bar) Constr. rmsd 3.04132e+02 6.69078e+01 2.05927e-04 DD step 179919999 load imb.: force 20.7% Step Time Lambda 179920000 3598400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08012e+03 1.18493e+04 1.76965e+01 5.52780e+01 -8.96858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36980e+04 -1.49307e+04 -1.23312e+05 3.06131e+04 -9.26990e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -2.92664e+01 2.10596e-04 DD step 179924999 load imb.: force 20.8% Step Time Lambda 179925000 3598500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06803e+03 1.18531e+04 1.03748e+01 6.76209e+01 -8.97785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39501e+04 -1.50587e+04 -1.23788e+05 3.01656e+04 -9.36225e+04 Temperature Pressure (bar) Constr. rmsd 2.95445e+02 8.12033e+01 1.92112e-04 DD step 179929999 load imb.: force 21.8% Step Time Lambda 179930000 3598600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03585e+03 1.19613e+04 1.95418e+01 5.24245e+01 -8.94620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37747e+04 -1.50173e+04 -1.23185e+05 3.08092e+04 -9.23756e+04 Temperature Pressure (bar) Constr. rmsd 3.01748e+02 1.37936e+01 1.95632e-04 DD step 179934999 load imb.: force 19.9% Step Time Lambda 179935000 3598700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22013e+03 1.19648e+04 1.00757e+01 5.06507e+01 -8.92192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40254e+04 -1.51927e+04 -1.23192e+05 3.05117e+04 -9.26800e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 3.81239e+01 1.97143e-04 DD step 179939999 load imb.: force 18.4% Step Time Lambda 179940000 3598800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97665e+03 1.19267e+04 1.58408e+01 5.15292e+01 -8.93493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37754e+04 -1.49636e+04 -1.23118e+05 3.04655e+04 -9.26521e+04 Temperature Pressure (bar) Constr. rmsd 2.98383e+02 3.69168e+01 2.00252e-04 DD step 179944999 load imb.: force 20.4% Step Time Lambda 179945000 3598900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99029e+03 1.20519e+04 1.88665e+01 4.57690e+01 -8.93449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40860e+04 -1.50874e+04 -1.23412e+05 3.07033e+04 -9.27082e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 6.33435e+01 1.98216e-04 DD step 179949999 load imb.: force 19.2% Step Time Lambda 179950000 3599000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07692e+03 1.20648e+04 1.64971e+01 6.83987e+01 -8.91921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40551e+04 -1.49698e+04 -1.22990e+05 3.05088e+04 -9.24816e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 7.55920e+00 1.91217e-04 DD step 179954999 load imb.: force 22.2% Step Time Lambda 179955000 3599100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.18794e+04 1.63570e+01 5.14490e+01 -8.89405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40796e+04 -1.49735e+04 -1.23050e+05 3.10157e+04 -9.20344e+04 Temperature Pressure (bar) Constr. rmsd 3.03772e+02 9.13951e+01 1.86620e-04 DD step 179959999 load imb.: force 21.0% Step Time Lambda 179960000 3599200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76854e+03 1.19811e+04 2.10105e+01 6.11188e+01 -8.93728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44910e+04 -1.49261e+04 -1.23958e+05 3.11209e+04 -9.28372e+04 Temperature Pressure (bar) Constr. rmsd 3.04801e+02 2.19651e+01 1.99616e-04 DD step 179964999 load imb.: force 21.9% Step Time Lambda 179965000 3599300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24469e+03 1.18514e+04 1.11785e+01 3.53923e+01 -8.92280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.51199e+04 -1.23374e+05 3.11534e+04 -9.22204e+04 Temperature Pressure (bar) Constr. rmsd 3.05120e+02 1.37121e+01 2.01004e-04 DD step 179969999 load imb.: force 21.0% Step Time Lambda 179970000 3599400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23926e+03 1.20909e+04 1.21497e+01 4.95374e+01 -8.98684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45286e+04 -1.51280e+04 -1.24133e+05 3.07873e+04 -9.33458e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 2.78287e+01 1.92464e-04 DD step 179974999 load imb.: force 21.1% Step Time Lambda 179975000 3599500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21004e+03 1.19684e+04 2.00377e+01 5.76421e+01 -8.96107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39380e+04 -1.50754e+04 -1.23368e+05 3.07800e+04 -9.25879e+04 Temperature Pressure (bar) Constr. rmsd 3.01463e+02 1.45656e+01 1.97423e-04 DD step 179979999 load imb.: force 21.9% Step Time Lambda 179980000 3599600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02019e+03 1.15719e+04 1.56324e+01 6.37531e+01 -8.97889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31655e+04 -1.49015e+04 -1.23185e+05 3.03097e+04 -9.28749e+04 Temperature Pressure (bar) Constr. rmsd 2.96856e+02 -7.17287e+00 2.05045e-04 DD step 179984999 load imb.: force 21.2% Step Time Lambda 179985000 3599700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06218e+03 1.16390e+04 1.81747e+01 5.21958e+01 -8.90525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40322e+04 -1.49110e+04 -1.23224e+05 3.06038e+04 -9.26204e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 4.55990e+01 1.96592e-04 DD step 179989999 load imb.: force 23.0% Step Time Lambda 179990000 3599800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86505e+03 1.18804e+04 9.74347e+00 6.13478e+01 -8.92885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40274e+04 -1.50032e+04 -1.23502e+05 3.06466e+04 -9.28559e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 -9.64215e+00 2.01178e-04 DD step 179994999 load imb.: force 20.5% Step Time Lambda 179995000 3599900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83059e+03 1.19248e+04 1.83068e+01 4.63156e+01 -8.92054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43639e+04 -1.50285e+04 -1.23778e+05 3.13671e+04 -9.24107e+04 Temperature Pressure (bar) Constr. rmsd 3.07213e+02 5.13938e+01 1.90235e-04 DD step 179999999 load imb.: force 20.9% Step Time Lambda 180000000 3600000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99754e+03 1.19070e+04 3.79817e+01 4.65564e+01 -8.96320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41732e+04 -1.48804e+04 -1.23696e+05 3.11119e+04 -9.25845e+04 Temperature Pressure (bar) Constr. rmsd 3.04713e+02 -4.58531e+01 2.09501e-04 DD step 180004999 load imb.: force 22.9% Step Time Lambda 180005000 3600100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11355e+03 1.19390e+04 3.98700e+01 5.16910e+01 -8.91460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41614e+04 -1.50525e+04 -1.23216e+05 3.02868e+04 -9.29290e+04 Temperature Pressure (bar) Constr. rmsd 2.96632e+02 -2.71894e+00 1.91999e-04 DD step 180009999 load imb.: force 21.6% Step Time Lambda 180010000 3600200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04251e+03 1.19425e+04 1.69277e+01 6.85756e+01 -8.88156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33757e+04 -1.51182e+04 -1.22239e+05 3.08713e+04 -9.13678e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 3.49159e+01 2.04154e-04 DD step 180014999 load imb.: force 22.3% Step Time Lambda 180015000 3600300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09611e+03 1.20641e+04 1.40909e+01 7.87114e+01 -8.92769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39635e+04 -1.51475e+04 -1.23135e+05 3.04633e+04 -9.26717e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 -1.53721e+01 2.03371e-04 DD step 180019999 load imb.: force 21.8% Step Time Lambda 180020000 3600400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09910e+03 1.17232e+04 2.18667e+01 8.59822e+01 -8.94658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35913e+04 -1.48099e+04 -1.22937e+05 3.10948e+04 -9.18420e+04 Temperature Pressure (bar) Constr. rmsd 3.04546e+02 1.80330e+01 1.96989e-04 DD step 180024999 load imb.: force 20.8% Step Time Lambda 180025000 3600500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17234e+03 1.17400e+04 8.15763e+00 5.95923e+01 -8.89489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35871e+04 -1.48744e+04 -1.22430e+05 3.01054e+04 -9.23249e+04 Temperature Pressure (bar) Constr. rmsd 2.94856e+02 1.14524e+02 1.92256e-04 DD step 180029999 load imb.: force 21.6% Step Time Lambda 180030000 3600600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80456e+03 1.18996e+04 1.18300e+01 5.33831e+01 -8.96135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38937e+04 -1.49770e+04 -1.23715e+05 3.03456e+04 -9.33692e+04 Temperature Pressure (bar) Constr. rmsd 2.97208e+02 3.73123e+01 1.84565e-04 DD step 180034999 load imb.: force 26.1% Step Time Lambda 180035000 3600700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01874e+03 1.18827e+04 1.74862e+01 5.77096e+01 -8.94785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36732e+04 -1.49751e+04 -1.23150e+05 3.06416e+04 -9.25085e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 -6.54765e+01 1.93756e-04 DD step 180039999 load imb.: force 20.4% Step Time Lambda 180040000 3600800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98753e+03 1.18234e+04 1.93899e+01 5.61013e+01 -8.93058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34598e+04 -1.49183e+04 -1.22797e+05 3.07682e+04 -9.20292e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 1.06380e+01 1.91422e-04 DD step 180044999 load imb.: force 21.6% Step Time Lambda 180045000 3600900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21276e+03 1.18997e+04 1.01280e+01 6.13640e+01 -8.89789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43225e+04 -1.50252e+04 -1.23143e+05 3.03469e+04 -9.27958e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 -3.72055e+01 1.81460e-04 DD step 180049999 load imb.: force 22.7% Step Time Lambda 180050000 3601000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09710e+03 1.18866e+04 1.53023e+01 6.96072e+01 -8.88768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38905e+04 -1.50098e+04 -1.22709e+05 3.07573e+04 -9.19513e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 -2.62601e+01 2.03957e-04 DD step 180054999 load imb.: force 23.0% Step Time Lambda 180055000 3601100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08213e+03 1.16984e+04 1.92591e+01 8.29241e+01 -8.88875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35290e+04 -1.50093e+04 -1.22543e+05 3.01272e+04 -9.24158e+04 Temperature Pressure (bar) Constr. rmsd 2.95069e+02 3.57150e+01 1.97611e-04 DD step 180059999 load imb.: force 22.6% Step Time Lambda 180060000 3601200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14249e+03 1.20173e+04 2.05198e+01 6.41903e+01 -8.89185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39593e+04 -1.51055e+04 -1.22739e+05 3.08547e+04 -9.18840e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 -2.62099e+01 1.93396e-04 DD step 180064999 load imb.: force 21.3% Step Time Lambda 180065000 3601300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97238e+03 1.19094e+04 2.61916e+01 6.29076e+01 -8.89025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40411e+04 -1.49873e+04 -1.22960e+05 3.09847e+04 -9.19754e+04 Temperature Pressure (bar) Constr. rmsd 3.03467e+02 7.50173e+01 2.03024e-04 DD step 180069999 load imb.: force 21.1% Step Time Lambda 180070000 3601400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01234e+03 1.19935e+04 2.19527e+01 5.67548e+01 -8.91183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44950e+04 -1.49402e+04 -1.23469e+05 3.04832e+04 -9.29858e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 3.55430e+01 2.02226e-04 DD step 180074999 load imb.: force 25.1% Step Time Lambda 180075000 3601500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98817e+03 1.19010e+04 2.12097e+01 5.96616e+01 -8.97815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39913e+04 -1.51205e+04 -1.23923e+05 3.07199e+04 -9.32034e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 3.07042e+01 1.92509e-04 DD step 180079999 load imb.: force 23.7% Step Time Lambda 180080000 3601600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93450e+03 1.17033e+04 1.70692e+01 6.27816e+01 -8.91936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38925e+04 -1.49679e+04 -1.23336e+05 3.08618e+04 -9.24746e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 2.78335e+01 1.97110e-04 DD step 180084999 load imb.: force 21.7% Step Time Lambda 180085000 3601700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88705e+03 1.18385e+04 2.87841e+01 5.78641e+01 -8.98762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38223e+04 -1.49414e+04 -1.23828e+05 3.04621e+04 -9.33656e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 2.82179e+01 2.02718e-04 DD step 180089999 load imb.: force 19.3% Step Time Lambda 180090000 3601800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21783e+03 1.19785e+04 2.60956e+01 5.65896e+01 -8.96414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44654e+04 -1.51333e+04 -1.23961e+05 3.03063e+04 -9.36546e+04 Temperature Pressure (bar) Constr. rmsd 2.96824e+02 -9.62324e+00 1.91746e-04 DD step 180094999 load imb.: force 20.8% Step Time Lambda 180095000 3601900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93600e+03 1.17561e+04 2.38321e+01 7.36176e+01 -8.92173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35945e+04 -1.49542e+04 -1.22976e+05 3.04190e+04 -9.25575e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 1.06763e+02 1.87592e-04 DD step 180099999 load imb.: force 21.1% Step Time Lambda 180100000 3602000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22174e+03 1.17903e+04 1.90157e+01 6.95441e+01 -8.96277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41548e+04 -1.50203e+04 -1.23702e+05 3.10198e+04 -9.26825e+04 Temperature Pressure (bar) Constr. rmsd 3.03811e+02 4.66491e+01 1.95935e-04 DD step 180104999 load imb.: force 22.3% Step Time Lambda 180105000 3602100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10066e+03 1.21878e+04 3.23782e+01 6.36996e+01 -9.00332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42273e+04 -1.50885e+04 -1.23964e+05 3.06311e+04 -9.33333e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 -1.06333e+02 1.88669e-04 DD step 180109999 load imb.: force 22.4% Step Time Lambda 180110000 3602200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10345e+03 1.18327e+04 2.38118e+01 5.70971e+01 -8.88079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35569e+04 -1.49089e+04 -1.22257e+05 3.10348e+04 -9.12218e+04 Temperature Pressure (bar) Constr. rmsd 3.03959e+02 2.48187e+00 1.94339e-04 DD step 180114999 load imb.: force 19.9% Step Time Lambda 180115000 3602300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96045e+03 1.17310e+04 2.18979e+01 6.71085e+01 -8.94502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38079e+04 -1.49212e+04 -1.23399e+05 3.09612e+04 -9.24376e+04 Temperature Pressure (bar) Constr. rmsd 3.03237e+02 4.99191e+01 2.04125e-04 DD step 180119999 load imb.: force 21.3% Step Time Lambda 180120000 3602400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10027e+03 1.18028e+04 3.28238e+01 5.18774e+01 -8.95968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34973e+04 -1.50884e+04 -1.23195e+05 3.03541e+04 -9.28406e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 5.16791e+01 1.84713e-04 DD step 180124999 load imb.: force 24.6% Step Time Lambda 180125000 3602500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10839e+03 1.17329e+04 1.81622e+01 5.61303e+01 -8.89561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33378e+04 -1.49685e+04 -1.22347e+05 3.03499e+04 -9.19969e+04 Temperature Pressure (bar) Constr. rmsd 2.97250e+02 -5.49751e+00 1.89189e-04 DD step 180129999 load imb.: force 19.4% Step Time Lambda 180130000 3602600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01776e+03 1.19732e+04 1.39292e+01 5.74628e+01 -8.86541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40575e+04 -1.51350e+04 -1.22784e+05 3.05168e+04 -9.22674e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 9.78210e+00 1.97858e-04 DD step 180134999 load imb.: force 23.3% Step Time Lambda 180135000 3602700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19217e+03 1.16030e+04 3.21550e+01 8.29206e+01 -8.96168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34489e+04 -1.49150e+04 -1.23070e+05 3.05586e+04 -9.25118e+04 Temperature Pressure (bar) Constr. rmsd 2.99295e+02 -4.73842e+01 1.90871e-04 DD step 180139999 load imb.: force 21.7% Step Time Lambda 180140000 3602800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88825e+03 1.20773e+04 2.46742e+01 5.46513e+01 -8.95576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40938e+04 -1.50035e+04 -1.23610e+05 3.05242e+04 -9.30858e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 -3.52556e+01 1.89775e-04 DD step 180144999 load imb.: force 21.2% Step Time Lambda 180145000 3602900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02734e+03 1.20661e+04 2.32202e+01 4.70680e+01 -8.95093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42715e+04 -1.50881e+04 -1.23705e+05 3.02611e+04 -9.34441e+04 Temperature Pressure (bar) Constr. rmsd 2.96381e+02 -3.86896e+01 2.08509e-04 DD step 180149999 load imb.: force 20.5% Step Time Lambda 180150000 3603000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07839e+03 1.18760e+04 1.16667e+01 6.43620e+01 -8.92381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38029e+04 -1.51094e+04 -1.23120e+05 3.02456e+04 -9.28743e+04 Temperature Pressure (bar) Constr. rmsd 2.96229e+02 -9.05391e+01 1.93130e-04 DD step 180154999 load imb.: force 19.7% Step Time Lambda 180155000 3603100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86206e+03 1.17837e+04 1.30980e+01 6.18019e+01 -8.99587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35329e+04 -1.49162e+04 -1.23687e+05 3.02168e+04 -9.34702e+04 Temperature Pressure (bar) Constr. rmsd 2.95947e+02 -3.57811e+01 1.90954e-04 DD step 180159999 load imb.: force 21.7% Step Time Lambda 180160000 3603200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28478e+03 1.19465e+04 1.91741e+01 7.03959e+01 -8.98414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40893e+04 -1.51733e+04 -1.23783e+05 3.11846e+04 -9.25985e+04 Temperature Pressure (bar) Constr. rmsd 3.05425e+02 4.05715e+01 1.97922e-04 DD step 180164999 load imb.: force 21.9% Step Time Lambda 180165000 3603300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23672e+03 1.20162e+04 2.35078e+01 5.30382e+01 -8.94970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36025e+04 -1.50326e+04 -1.22803e+05 3.05418e+04 -9.22608e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 6.77368e+01 1.97769e-04 DD step 180169999 load imb.: force 24.9% Step Time Lambda 180170000 3603400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04321e+03 1.18092e+04 2.58739e+01 5.10691e+01 -8.88534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40488e+04 -1.49690e+04 -1.22942e+05 3.10185e+04 -9.19234e+04 Temperature Pressure (bar) Constr. rmsd 3.03799e+02 -4.63031e+01 2.02684e-04 DD step 180174999 load imb.: force 23.5% Step Time Lambda 180175000 3603500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96076e+03 1.16128e+04 1.36650e+01 5.23125e+01 -8.89996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33154e+04 -1.48051e+04 -1.22481e+05 3.04232e+04 -9.20574e+04 Temperature Pressure (bar) Constr. rmsd 2.97968e+02 8.91906e+00 2.06943e-04 Writing checkpoint, step 180178515 at Tue Apr 7 20:37:38 2015 DD step 180179999 load imb.: force 21.8% Step Time Lambda 180180000 3603600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23550e+03 1.19977e+04 1.19174e+01 6.07545e+01 -8.90452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45564e+04 -1.51945e+04 -1.23490e+05 3.06229e+04 -9.28673e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 5.02534e+01 1.95931e-04 DD step 180184999 load imb.: force 20.7% Step Time Lambda 180185000 3603700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97714e+03 1.17888e+04 2.32186e+01 7.05311e+01 -8.89521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33459e+04 -1.48515e+04 -1.22290e+05 3.04209e+04 -9.18689e+04 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 -1.71441e+01 1.87834e-04 DD step 180189999 load imb.: force 22.3% Step Time Lambda 180190000 3603800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91057e+03 1.17015e+04 1.58598e+01 7.77364e+01 -8.89336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36298e+04 -1.49725e+04 -1.22830e+05 3.05068e+04 -9.23235e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 -4.88521e+01 1.91925e-04 DD step 180194999 load imb.: force 22.2% Step Time Lambda 180195000 3603900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07851e+03 1.19798e+04 1.62750e+01 7.49498e+01 -8.91548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40233e+04 -1.50817e+04 -1.23110e+05 3.06923e+04 -9.24179e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 -1.25800e+01 1.84380e-04 DD step 180199999 load imb.: force 19.7% Step Time Lambda 180200000 3604000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13336e+03 1.17426e+04 2.44149e+01 6.06422e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36919e+04 -1.48906e+04 -1.22973e+05 3.05656e+04 -9.24073e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 7.27486e+01 1.99415e-04 DD step 180204999 load imb.: force 21.6% Step Time Lambda 180205000 3604100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04942e+03 1.19844e+04 3.56751e+00 7.86379e+01 -8.91995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42830e+04 -1.50820e+04 -1.23448e+05 3.04847e+04 -9.29638e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 2.59489e+01 1.90078e-04 DD step 180209999 load imb.: force 20.4% Step Time Lambda 180210000 3604200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06074e+03 1.18893e+04 1.61538e+01 7.57306e+01 -8.90818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34975e+04 -1.50058e+04 -1.22543e+05 3.03439e+04 -9.21993e+04 Temperature Pressure (bar) Constr. rmsd 2.97191e+02 1.24578e+01 1.97910e-04 DD step 180214999 load imb.: force 22.4% Step Time Lambda 180215000 3604300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07706e+03 1.19981e+04 2.99152e+01 5.81529e+01 -8.93811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34202e+04 -1.50700e+04 -1.22708e+05 3.05088e+04 -9.21993e+04 Temperature Pressure (bar) Constr. rmsd 2.98806e+02 -1.16236e+02 1.96749e-04 DD step 180219999 load imb.: force 21.1% Step Time Lambda 180220000 3604400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05386e+03 1.18791e+04 1.38803e+01 8.15738e+01 -8.97364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35381e+04 -1.49233e+04 -1.23169e+05 3.03591e+04 -9.28104e+04 Temperature Pressure (bar) Constr. rmsd 2.97340e+02 5.52552e+01 1.89100e-04 DD step 180224999 load imb.: force 19.5% Step Time Lambda 180225000 3604500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23225e+03 1.20057e+04 1.93327e+01 5.95738e+01 -8.95875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44867e+04 -1.51790e+04 -1.23936e+05 3.04692e+04 -9.34672e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 1.49739e+01 2.00369e-04 DD step 180229999 load imb.: force 24.1% Step Time Lambda 180230000 3604600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12864e+03 1.18062e+04 8.17822e+00 4.39531e+01 -8.92313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30370e+04 -1.49534e+04 -1.22235e+05 3.02491e+04 -9.19857e+04 Temperature Pressure (bar) Constr. rmsd 2.96262e+02 -2.26745e+01 1.93794e-04 DD step 180234999 load imb.: force 20.8% Step Time Lambda 180235000 3604700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98996e+03 1.19295e+04 1.61279e+01 6.42523e+01 -8.98441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39005e+04 -1.49655e+04 -1.23710e+05 3.06020e+04 -9.31083e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 8.16739e+01 1.98816e-04 DD step 180239999 load imb.: force 22.3% Step Time Lambda 180240000 3604800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89088e+03 1.19189e+04 1.71669e+01 6.19412e+01 -8.93171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43424e+04 -1.50361e+04 -1.23807e+05 3.01418e+04 -9.36649e+04 Temperature Pressure (bar) Constr. rmsd 2.95212e+02 -2.21910e+01 1.86357e-04 DD step 180244999 load imb.: force 25.9% Step Time Lambda 180245000 3604900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04999e+03 1.17621e+04 1.94611e+01 6.38163e+01 -8.92201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36232e+04 -1.50331e+04 -1.22981e+05 3.07361e+04 -9.22450e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -3.63314e+01 1.86112e-04 DD step 180249999 load imb.: force 20.3% Step Time Lambda 180250000 3605000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13653e+03 1.16677e+04 1.99628e+01 6.84144e+01 -8.94172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28606e+04 -1.48966e+04 -1.22282e+05 3.07041e+04 -9.15777e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 -4.87022e+01 1.96212e-04 DD step 180254999 load imb.: force 23.9% Step Time Lambda 180255000 3605100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15622e+03 1.19326e+04 2.34148e+01 4.85644e+01 -8.94703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39822e+04 -1.50730e+04 -1.23365e+05 3.09493e+04 -9.24154e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 4.01250e+01 1.99274e-04 DD step 180259999 load imb.: force 23.9% Step Time Lambda 180260000 3605200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10648e+03 1.18524e+04 1.83404e+01 6.58677e+01 -8.90733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38608e+04 -1.50006e+04 -1.22892e+05 3.08580e+04 -9.20336e+04 Temperature Pressure (bar) Constr. rmsd 3.02226e+02 -4.43133e+01 1.93601e-04 DD step 180264999 load imb.: force 20.5% Step Time Lambda 180265000 3605300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96534e+03 1.17522e+04 1.07486e+01 6.78610e+01 -8.92271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35383e+04 -1.49928e+04 -1.22962e+05 3.09479e+04 -9.20142e+04 Temperature Pressure (bar) Constr. rmsd 3.03107e+02 -1.22552e+01 1.90891e-04 DD step 180269999 load imb.: force 20.0% Step Time Lambda 180270000 3605400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16626e+03 1.18379e+04 1.71869e+01 6.91129e+01 -8.94909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34371e+04 -1.50670e+04 -1.22905e+05 3.04194e+04 -9.24852e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 4.03493e+01 1.93135e-04 DD step 180274999 load imb.: force 19.3% Step Time Lambda 180275000 3605500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00312e+03 1.20564e+04 2.12427e+01 5.72607e+01 -8.93371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40925e+04 -1.51252e+04 -1.23417e+05 3.08460e+04 -9.25708e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 -2.43428e+01 1.98909e-04 DD step 180279999 load imb.: force 24.1% Step Time Lambda 180280000 3605600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15431e+03 1.16734e+04 1.94104e+01 5.18399e+01 -8.98364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36963e+04 -1.50640e+04 -1.23698e+05 3.02677e+04 -9.34301e+04 Temperature Pressure (bar) Constr. rmsd 2.96445e+02 5.70797e-01 1.86488e-04 DD step 180284999 load imb.: force 20.9% Step Time Lambda 180285000 3605700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08823e+03 1.19349e+04 2.46600e+01 5.82222e+01 -8.95999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39330e+04 -1.50059e+04 -1.23433e+05 3.03946e+04 -9.30382e+04 Temperature Pressure (bar) Constr. rmsd 2.97688e+02 -3.71872e+01 1.96240e-04 DD step 180289999 load imb.: force 23.1% Step Time Lambda 180290000 3605800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97364e+03 1.19708e+04 1.52337e+01 4.83895e+01 -8.90091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39808e+04 -1.50743e+04 -1.23056e+05 3.06626e+04 -9.23935e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 6.79856e+01 1.94220e-04 DD step 180294999 load imb.: force 18.9% Step Time Lambda 180295000 3605900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97119e+03 1.18048e+04 2.25237e+01 6.13991e+01 -8.91084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39036e+04 -1.49109e+04 -1.23063e+05 3.01006e+04 -9.29625e+04 Temperature Pressure (bar) Constr. rmsd 2.94808e+02 6.22501e+00 1.86685e-04 DD step 180299999 load imb.: force 22.1% Step Time Lambda 180300000 3606000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04925e+03 1.20142e+04 1.33585e+01 6.23356e+01 -8.95119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46555e+04 -1.51222e+04 -1.24150e+05 3.09370e+04 -9.32135e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 6.99911e+01 1.91887e-04 DD step 180304999 load imb.: force 22.8% Step Time Lambda 180305000 3606100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04218e+03 1.16982e+04 1.18890e+01 5.25618e+01 -8.89518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39053e+04 -1.48919e+04 -1.22944e+05 3.04901e+04 -9.24541e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 1.08532e+02 1.89878e-04 DD step 180309999 load imb.: force 21.9% Step Time Lambda 180310000 3606200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10725e+03 1.16401e+04 1.99513e+01 6.86755e+01 -9.00347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40291e+04 -1.50943e+04 -1.24322e+05 3.06637e+04 -9.36585e+04 Temperature Pressure (bar) Constr. rmsd 3.00323e+02 1.81933e+01 2.02953e-04 DD step 180314999 load imb.: force 19.9% Step Time Lambda 180315000 3606300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12899e+03 1.19307e+04 1.66930e+01 4.72469e+01 -8.93684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40480e+04 -1.50498e+04 -1.23343e+05 3.01208e+04 -9.32217e+04 Temperature Pressure (bar) Constr. rmsd 2.95006e+02 8.11277e+00 1.90832e-04 DD step 180319999 load imb.: force 22.1% Step Time Lambda 180320000 3606400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11423e+03 1.16582e+04 1.41097e+01 7.01631e+01 -8.95011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35215e+04 -1.49248e+04 -1.23091e+05 3.05536e+04 -9.25371e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 4.65467e+01 1.97160e-04 DD step 180324999 load imb.: force 22.1% Step Time Lambda 180325000 3606500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00546e+03 1.17851e+04 1.45964e+01 6.08885e+01 -8.91011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46072e+04 -1.51281e+04 -1.23970e+05 3.09631e+04 -9.30073e+04 Temperature Pressure (bar) Constr. rmsd 3.03256e+02 1.10607e+02 1.95751e-04 DD step 180329999 load imb.: force 24.9% Step Time Lambda 180330000 3606600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11022e+03 1.21625e+04 2.52897e+01 5.37925e+01 -8.89269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42911e+04 -1.52108e+04 -1.23077e+05 3.10226e+04 -9.20545e+04 Temperature Pressure (bar) Constr. rmsd 3.03839e+02 -1.77810e+01 2.02221e-04 DD step 180334999 load imb.: force 22.3% Step Time Lambda 180335000 3606700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17638e+03 1.20833e+04 1.30207e+01 5.04706e+01 -8.99739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43314e+04 -1.52076e+04 -1.24190e+05 3.07252e+04 -9.34645e+04 Temperature Pressure (bar) Constr. rmsd 3.00926e+02 -1.03687e+02 2.06266e-04 DD step 180339999 load imb.: force 20.9% Step Time Lambda 180340000 3606800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03186e+03 1.18346e+04 2.84005e+01 6.20520e+01 -8.94382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36681e+04 -1.50463e+04 -1.23196e+05 3.00981e+04 -9.30977e+04 Temperature Pressure (bar) Constr. rmsd 2.94784e+02 -2.24935e+01 1.96976e-04 DD step 180344999 load imb.: force 21.4% Step Time Lambda 180345000 3606900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99901e+03 1.20571e+04 2.87461e+01 6.23241e+01 -8.88310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41982e+04 -1.51673e+04 -1.23049e+05 3.05348e+04 -9.25145e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -4.16419e+01 1.93200e-04 DD step 180349999 load imb.: force 21.0% Step Time Lambda 180350000 3607000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03741e+03 1.18301e+04 1.32097e+01 4.67700e+01 -8.92309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39795e+04 -1.50727e+04 -1.23356e+05 3.07910e+04 -9.25646e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 8.38228e+01 1.93435e-04 DD step 180354999 load imb.: force 20.5% Step Time Lambda 180355000 3607100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12297e+03 1.18450e+04 2.13893e+01 8.08540e+01 -8.91966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38851e+04 -1.50624e+04 -1.23074e+05 3.05135e+04 -9.25603e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 2.48726e+01 2.02773e-04 DD step 180359999 load imb.: force 19.7% Step Time Lambda 180360000 3607200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01632e+03 1.18464e+04 8.04561e+00 4.51490e+01 -8.95473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38833e+04 -1.49917e+04 -1.23506e+05 3.06122e+04 -9.28942e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 -2.72192e+01 1.89397e-04 DD step 180364999 load imb.: force 22.4% Step Time Lambda 180365000 3607300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06942e+03 1.19877e+04 2.79113e+01 7.82699e+01 -8.98722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36501e+04 -1.51458e+04 -1.23505e+05 3.03663e+04 -9.31385e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 -3.31776e+01 1.90755e-04 DD step 180369999 load imb.: force 19.9% Step Time Lambda 180370000 3607400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91639e+03 1.20504e+04 2.07362e+01 9.03758e+01 -8.93846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40154e+04 -1.51094e+04 -1.23431e+05 3.03974e+04 -9.30341e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 -5.84168e+01 2.03005e-04 DD step 180374999 load imb.: force 20.9% Step Time Lambda 180375000 3607500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99611e+03 1.19109e+04 2.77946e+01 6.48691e+01 -8.91076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38877e+04 -1.49338e+04 -1.22929e+05 3.07016e+04 -9.22278e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 -5.21163e+01 1.84970e-04 DD step 180379999 load imb.: force 20.3% Step Time Lambda 180380000 3607600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06422e+03 1.20324e+04 2.15310e+01 6.22147e+01 -8.88734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44229e+04 -1.50683e+04 -1.23184e+05 3.05992e+04 -9.25850e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 3.94975e+01 1.97183e-04 DD step 180384999 load imb.: force 25.9% Step Time Lambda 180385000 3607700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97019e+03 1.17120e+04 1.41654e+01 8.07947e+01 -8.90770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40264e+04 -1.50129e+04 -1.23339e+05 3.09778e+04 -9.23614e+04 Temperature Pressure (bar) Constr. rmsd 3.03400e+02 6.28588e+01 1.97795e-04 DD step 180389999 load imb.: force 22.4% Step Time Lambda 180390000 3607800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98794e+03 1.19232e+04 2.60840e+01 5.87857e+01 -8.89338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40580e+04 -1.49305e+04 -1.22926e+05 3.10295e+04 -9.18968e+04 Temperature Pressure (bar) Constr. rmsd 3.03906e+02 4.28095e+01 2.02958e-04 DD step 180394999 load imb.: force 25.8% Step Time Lambda 180395000 3607900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93131e+03 1.20471e+04 1.75123e+01 6.66593e+01 -8.93433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42525e+04 -1.49585e+04 -1.23492e+05 2.99339e+04 -9.35578e+04 Temperature Pressure (bar) Constr. rmsd 2.93176e+02 4.08628e+01 1.93299e-04 DD step 180399999 load imb.: force 22.2% Step Time Lambda 180400000 3608000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93045e+03 1.20355e+04 1.34723e+01 5.93575e+01 -8.92285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44862e+04 -1.50098e+04 -1.23686e+05 3.12253e+04 -9.24604e+04 Temperature Pressure (bar) Constr. rmsd 3.05824e+02 1.10054e+01 2.08963e-04 DD step 180404999 load imb.: force 21.8% Step Time Lambda 180405000 3608100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93936e+03 1.16411e+04 1.68872e+01 5.20916e+01 -8.92514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33559e+04 -1.47949e+04 -1.22753e+05 3.09199e+04 -9.18328e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 1.10596e+02 2.12089e-04 DD step 180409999 load imb.: force 20.3% Step Time Lambda 180410000 3608200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01336e+03 1.19023e+04 1.37429e+01 6.52260e+01 -8.90579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43139e+04 -1.50064e+04 -1.23384e+05 3.04283e+04 -9.29554e+04 Temperature Pressure (bar) Constr. rmsd 2.98018e+02 -8.30320e+01 1.84530e-04 DD step 180414999 load imb.: force 21.8% Step Time Lambda 180415000 3608300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83359e+03 1.18390e+04 1.39243e+01 6.61734e+01 -8.90580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35886e+04 -1.48434e+04 -1.22737e+05 3.08531e+04 -9.18843e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 8.78567e+01 2.09458e-04 DD step 180419999 load imb.: force 21.7% Step Time Lambda 180420000 3608400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98252e+03 1.20450e+04 1.14956e+01 6.48891e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38156e+04 -1.50908e+04 -1.23149e+05 3.09199e+04 -9.22295e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 -2.25313e+01 2.03535e-04 DD step 180424999 load imb.: force 20.3% Step Time Lambda 180425000 3608500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00882e+03 1.18466e+04 2.72835e+01 4.66888e+01 -8.93153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34252e+04 -1.49398e+04 -1.22751e+05 3.02390e+04 -9.25118e+04 Temperature Pressure (bar) Constr. rmsd 2.96164e+02 -8.76105e+01 1.76536e-04 DD step 180429999 load imb.: force 20.7% Step Time Lambda 180430000 3608600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19363e+03 1.19923e+04 1.84495e+01 4.77460e+01 -8.91998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40642e+04 -1.51710e+04 -1.23183e+05 3.09259e+04 -9.22570e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 -9.23154e+01 1.92254e-04 DD step 180434999 load imb.: force 21.5% Step Time Lambda 180435000 3608700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24320e+03 1.18806e+04 2.15507e+01 6.49957e+01 -8.92939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40292e+04 -1.51615e+04 -1.23274e+05 3.04477e+04 -9.28266e+04 Temperature Pressure (bar) Constr. rmsd 2.98208e+02 -4.19480e+01 1.89524e-04 DD step 180439999 load imb.: force 22.4% Step Time Lambda 180440000 3608800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86838e+03 1.21311e+04 1.86615e+01 5.00797e+01 -8.92201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41571e+04 -1.51222e+04 -1.23431e+05 3.07695e+04 -9.26617e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 -3.71498e+01 2.02373e-04 DD step 180444999 load imb.: force 21.4% Step Time Lambda 180445000 3608900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03293e+03 1.18820e+04 1.57129e+01 6.78859e+01 -8.92040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37334e+04 -1.50050e+04 -1.22944e+05 3.03958e+04 -9.25481e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 -6.88812e+00 1.97723e-04 DD step 180449999 load imb.: force 23.1% Step Time Lambda 180450000 3609000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07466e+03 1.20400e+04 3.28399e+01 5.91079e+01 -8.90540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34331e+04 -1.49493e+04 -1.22230e+05 3.04204e+04 -9.18094e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 6.02223e+00 1.95725e-04 DD step 180454999 load imb.: force 18.6% Step Time Lambda 180455000 3609100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08537e+03 1.17578e+04 2.75018e+01 5.30078e+01 -8.95689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35915e+04 -1.48803e+04 -1.23117e+05 3.05921e+04 -9.25249e+04 Temperature Pressure (bar) Constr. rmsd 2.99622e+02 2.11656e+01 1.98193e-04 DD step 180459999 load imb.: force 23.0% Step Time Lambda 180460000 3609200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07976e+03 1.19798e+04 2.60639e+01 4.99463e+01 -8.97694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42612e+04 -1.49903e+04 -1.23885e+05 3.09293e+04 -9.29560e+04 Temperature Pressure (bar) Constr. rmsd 3.02925e+02 -1.41805e+01 2.01790e-04 DD step 180464999 load imb.: force 20.2% Step Time Lambda 180465000 3609300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12086e+03 1.18802e+04 3.96425e+01 6.93948e+01 -8.91560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44894e+04 -1.49701e+04 -1.23505e+05 3.07532e+04 -9.27521e+04 Temperature Pressure (bar) Constr. rmsd 3.01201e+02 5.94530e+01 2.03217e-04 DD step 180469999 load imb.: force 22.4% Step Time Lambda 180470000 3609400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84132e+03 1.19819e+04 1.90100e+01 6.32140e+01 -8.92382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46038e+04 -1.50597e+04 -1.23996e+05 3.07804e+04 -9.32158e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 9.08522e+01 1.87625e-04 DD step 180474999 load imb.: force 20.6% Step Time Lambda 180475000 3609500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86903e+03 1.17036e+04 2.93130e+01 5.49101e+01 -8.94899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36322e+04 -1.50168e+04 -1.23482e+05 3.05112e+04 -9.29708e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 -3.15799e+01 2.03406e-04 DD step 180479999 load imb.: force 19.7% Step Time Lambda 180480000 3609600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17159e+03 1.18915e+04 2.91103e+01 6.35360e+01 -8.96062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44497e+04 -1.51137e+04 -1.24014e+05 3.07869e+04 -9.32270e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 9.55239e+01 1.98564e-04 DD step 180484999 load imb.: force 20.4% Step Time Lambda 180485000 3609700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20288e+03 1.17233e+04 1.44520e+01 6.19869e+01 -8.98664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32152e+04 -1.48453e+04 -1.22924e+05 3.08759e+04 -9.20485e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 -1.62219e+01 2.00595e-04 DD step 180489999 load imb.: force 23.0% Step Time Lambda 180490000 3609800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98666e+03 1.17076e+04 2.77663e+01 6.47424e+01 -8.89837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35822e+04 -1.48507e+04 -1.22630e+05 3.05177e+04 -9.21122e+04 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 5.49911e+01 1.97312e-04 DD step 180494999 load imb.: force 26.2% Step Time Lambda 180495000 3609900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28435e+03 1.20678e+04 2.14078e+01 4.21522e+01 -8.94904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40321e+04 -1.51397e+04 -1.23247e+05 3.05334e+04 -9.27131e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -6.93442e+01 1.91657e-04 DD step 180499999 load imb.: force 20.7% Step Time Lambda 180500000 3610000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07718e+03 1.18395e+04 1.58905e+01 6.03441e+01 -8.88863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40967e+04 -1.49923e+04 -1.22982e+05 3.05165e+04 -9.24659e+04 Temperature Pressure (bar) Constr. rmsd 2.98882e+02 3.83648e+01 2.01871e-04 DD step 180504999 load imb.: force 20.7% Step Time Lambda 180505000 3610100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05804e+03 1.20039e+04 2.08106e+01 5.52428e+01 -8.92373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36554e+04 -1.50434e+04 -1.22798e+05 3.05093e+04 -9.22888e+04 Temperature Pressure (bar) Constr. rmsd 2.98812e+02 1.35149e+01 2.02187e-04 DD step 180509999 load imb.: force 18.3% Step Time Lambda 180510000 3610200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98670e+03 1.19714e+04 1.54497e+01 6.16533e+01 -8.89120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37310e+04 -1.50933e+04 -1.22701e+05 3.06736e+04 -9.20276e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -5.28232e+01 2.01372e-04 DD step 180514999 load imb.: force 22.2% Step Time Lambda 180515000 3610300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23490e+03 1.16046e+04 1.60561e+01 5.95274e+01 -8.96466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35042e+04 -1.50645e+04 -1.23300e+05 3.10217e+04 -9.22785e+04 Temperature Pressure (bar) Constr. rmsd 3.03830e+02 6.59698e+01 2.10917e-04 DD step 180519999 load imb.: force 24.5% Step Time Lambda 180520000 3610400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04204e+03 1.20780e+04 4.07537e+01 6.71586e+01 -8.93163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45507e+04 -1.51175e+04 -1.23757e+05 3.10282e+04 -9.27283e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 -1.36548e+01 2.05450e-04 DD step 180524999 load imb.: force 22.2% Step Time Lambda 180525000 3610500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06637e+03 1.17670e+04 2.96764e+01 6.09218e+01 -8.90041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35695e+04 -1.49156e+04 -1.22565e+05 3.05960e+04 -9.19692e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 -4.64507e+01 1.94777e-04 DD step 180529999 load imb.: force 20.0% Step Time Lambda 180530000 3610600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25282e+03 1.19989e+04 1.53098e+01 6.67891e+01 -8.90566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43668e+04 -1.51266e+04 -1.23216e+05 3.06635e+04 -9.25526e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 -7.36130e+01 1.99419e-04 DD step 180534999 load imb.: force 24.9% Step Time Lambda 180535000 3610700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15346e+03 1.17673e+04 2.21693e+01 4.20273e+01 -8.88113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40740e+04 -1.49888e+04 -1.22889e+05 3.09624e+04 -9.19267e+04 Temperature Pressure (bar) Constr. rmsd 3.03249e+02 2.47157e+01 1.93220e-04 DD step 180539999 load imb.: force 21.8% Step Time Lambda 180540000 3610800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06324e+03 1.19260e+04 6.69011e+00 4.60866e+01 -8.94191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38133e+04 -1.49959e+04 -1.23186e+05 3.07265e+04 -9.24597e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 1.01225e+01 2.03054e-04 DD step 180544999 load imb.: force 21.9% Step Time Lambda 180545000 3610900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79780e+03 1.18933e+04 1.13106e+01 7.76244e+01 -8.90272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42686e+04 -1.49549e+04 -1.23471e+05 3.13760e+04 -9.20946e+04 Temperature Pressure (bar) Constr. rmsd 3.07300e+02 -4.30068e+01 2.00029e-04 DD step 180549999 load imb.: force 23.6% Step Time Lambda 180550000 3611000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96498e+03 1.18215e+04 1.55656e+01 6.57027e+01 -8.93205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43238e+04 -1.50262e+04 -1.23803e+05 3.04935e+04 -9.33093e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -3.53569e+01 1.95479e-04 DD step 180554999 load imb.: force 19.8% Step Time Lambda 180555000 3611100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19601e+03 1.19784e+04 1.00171e+01 6.64084e+01 -8.91440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38439e+04 -1.50644e+04 -1.22801e+05 3.03212e+04 -9.24803e+04 Temperature Pressure (bar) Constr. rmsd 2.96969e+02 2.34677e+01 1.95697e-04 DD step 180559999 load imb.: force 19.8% Step Time Lambda 180560000 3611200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90771e+03 1.20088e+04 1.90944e+01 4.25697e+01 -8.90162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41182e+04 -1.51620e+04 -1.23318e+05 3.07502e+04 -9.25681e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -7.20510e+01 2.01682e-04 DD step 180564999 load imb.: force 20.9% Step Time Lambda 180565000 3611300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07404e+03 1.19591e+04 2.09874e+01 5.16707e+01 -8.96064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39069e+04 -1.50719e+04 -1.23479e+05 3.01923e+04 -9.32871e+04 Temperature Pressure (bar) Constr. rmsd 2.95707e+02 -5.04415e+01 2.00069e-04 DD step 180569999 load imb.: force 21.6% Step Time Lambda 180570000 3611400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88855e+03 1.18327e+04 1.68941e+01 5.46353e+01 -8.89354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40637e+04 -1.48937e+04 -1.23100e+05 3.08472e+04 -9.22527e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 -2.98745e+01 2.06081e-04 DD step 180574999 load imb.: force 22.6% Step Time Lambda 180575000 3611500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09818e+03 1.20715e+04 1.45151e+01 5.94177e+01 -8.92230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45319e+04 -1.52198e+04 -1.23731e+05 3.10881e+04 -9.26430e+04 Temperature Pressure (bar) Constr. rmsd 3.04480e+02 6.77645e+01 1.98456e-04 DD step 180579999 load imb.: force 23.9% Step Time Lambda 180580000 3611600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02087e+03 1.19563e+04 2.30906e+01 5.53765e+01 -8.91833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37334e+04 -1.49955e+04 -1.22857e+05 3.07243e+04 -9.21323e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 -5.78593e+01 1.90487e-04 DD step 180584999 load imb.: force 21.3% Step Time Lambda 180585000 3611700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86559e+03 1.18979e+04 7.17440e+00 4.57685e+01 -8.88432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37758e+04 -1.50204e+04 -1.22823e+05 3.06105e+04 -9.22125e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 4.02518e+01 2.07046e-04 DD step 180589999 load imb.: force 23.9% Step Time Lambda 180590000 3611800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01461e+03 1.20326e+04 1.62921e+01 5.41886e+01 -8.91484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36027e+04 -1.50429e+04 -1.22676e+05 3.04995e+04 -9.21768e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 6.41250e+01 1.95719e-04 DD step 180594999 load imb.: force 20.6% Step Time Lambda 180595000 3611900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05775e+03 1.18238e+04 1.16157e+01 4.99252e+01 -8.86177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39578e+04 -1.50376e+04 -1.22670e+05 3.04999e+04 -9.21702e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 1.44209e+02 2.08379e-04 DD step 180599999 load imb.: force 24.0% Step Time Lambda 180600000 3612000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94929e+03 1.17523e+04 1.28980e+01 5.71793e+01 -8.94201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36887e+04 -1.49313e+04 -1.23268e+05 3.06831e+04 -9.25853e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 4.27479e+01 1.92387e-04 DD step 180604999 load imb.: force 20.7% Step Time Lambda 180605000 3612100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78669e+03 1.17405e+04 2.72691e+01 5.75740e+01 -8.88856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36621e+04 -1.47713e+04 -1.22707e+05 3.02213e+04 -9.24858e+04 Temperature Pressure (bar) Constr. rmsd 2.95990e+02 2.58824e+01 1.93555e-04 DD step 180609999 load imb.: force 21.1% Step Time Lambda 180610000 3612200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16296e+03 1.19911e+04 1.07745e+01 4.76654e+01 -8.91138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42332e+04 -1.50982e+04 -1.23233e+05 3.08756e+04 -9.23571e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 -4.40854e+01 2.13900e-04 DD step 180614999 load imb.: force 22.1% Step Time Lambda 180615000 3612300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99462e+03 1.18513e+04 2.50699e+01 5.09184e+01 -8.88741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39220e+04 -1.51080e+04 -1.22982e+05 3.06406e+04 -9.23417e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 2.99199e+01 1.94315e-04 DD step 180619999 load imb.: force 23.4% Step Time Lambda 180620000 3612400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86929e+03 1.18976e+04 1.75281e+01 5.96554e+01 -8.89781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37735e+04 -1.49056e+04 -1.22813e+05 3.09004e+04 -9.19127e+04 Temperature Pressure (bar) Constr. rmsd 3.02642e+02 1.32118e+01 1.96585e-04 DD step 180624999 load imb.: force 22.5% Step Time Lambda 180625000 3612500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08024e+03 1.19653e+04 2.16956e+01 6.36871e+01 -8.94305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42301e+04 -1.51247e+04 -1.23654e+05 3.05634e+04 -9.30910e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -2.28777e+00 1.93811e-04 DD step 180629999 load imb.: force 23.7% Step Time Lambda 180630000 3612600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20653e+03 1.21126e+04 1.91263e+01 6.00778e+01 -8.88152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45250e+04 -1.52462e+04 -1.23188e+05 3.01327e+04 -9.30554e+04 Temperature Pressure (bar) Constr. rmsd 2.95123e+02 -6.64556e+01 1.98292e-04 DD step 180634999 load imb.: force 20.6% Step Time Lambda 180635000 3612700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00783e+03 1.19221e+04 1.81110e+01 5.08407e+01 -8.94536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40925e+04 -1.50600e+04 -1.23607e+05 3.10275e+04 -9.25797e+04 Temperature Pressure (bar) Constr. rmsd 3.03886e+02 4.52763e+01 1.98364e-04 Writing checkpoint, step 180636715 at Tue Apr 7 20:52:38 2015 DD step 180639999 load imb.: force 23.1% Step Time Lambda 180640000 3612800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11163e+03 1.18651e+04 1.80259e+01 6.05218e+01 -8.96846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37212e+04 -1.49127e+04 -1.23263e+05 3.04274e+04 -9.28357e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 8.03979e+01 2.05890e-04 DD step 180644999 load imb.: force 24.9% Step Time Lambda 180645000 3612900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99185e+03 1.19598e+04 2.14421e+01 4.79075e+01 -8.92492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38195e+04 -1.49730e+04 -1.23021e+05 3.06919e+04 -9.23286e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 1.34210e+01 2.03462e-04 DD step 180649999 load imb.: force 19.8% Step Time Lambda 180650000 3613000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95350e+03 1.18237e+04 1.66485e+01 7.94345e+01 -8.95266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34718e+04 -1.49891e+04 -1.23114e+05 3.06925e+04 -9.24217e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 -9.94068e+01 1.99541e-04 DD step 180654999 load imb.: force 18.5% Step Time Lambda 180655000 3613100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01597e+03 1.20077e+04 1.29347e+01 6.36299e+01 -8.92370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41687e+04 -1.50624e+04 -1.23368e+05 3.05057e+04 -9.28621e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 -3.07475e+01 1.99839e-04 DD step 180659999 load imb.: force 21.6% Step Time Lambda 180660000 3613200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95666e+03 1.19246e+04 1.24699e+01 5.17108e+01 -8.87206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39571e+04 -1.49122e+04 -1.22644e+05 3.05992e+04 -9.20453e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 7.02309e+01 1.97410e-04 DD step 180664999 load imb.: force 22.2% Step Time Lambda 180665000 3613300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89773e+03 1.20118e+04 6.61597e+00 5.05214e+01 -8.91101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43433e+04 -1.50395e+04 -1.23526e+05 3.03515e+04 -9.31746e+04 Temperature Pressure (bar) Constr. rmsd 2.97266e+02 -1.79346e+01 1.94263e-04 DD step 180669999 load imb.: force 21.4% Step Time Lambda 180670000 3613400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11429e+03 1.19831e+04 3.26264e+01 6.13977e+01 -8.94323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39141e+04 -1.50370e+04 -1.23192e+05 3.07045e+04 -9.24875e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 1.63600e+02 1.88079e-04 DD step 180674999 load imb.: force 20.2% Step Time Lambda 180675000 3613500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17079e+03 1.18555e+04 1.84900e+01 4.51011e+01 -8.92310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43010e+04 -1.50496e+04 -1.23492e+05 3.03752e+04 -9.31165e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 -1.39761e+01 1.86353e-04 DD step 180679999 load imb.: force 20.2% Step Time Lambda 180680000 3613600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84136e+03 1.19902e+04 2.26676e+01 5.86446e+01 -8.89630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42787e+04 -1.51018e+04 -1.23431e+05 3.08043e+04 -9.26262e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 4.06977e+01 1.99597e-04 DD step 180684999 load imb.: force 22.4% Step Time Lambda 180685000 3613700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13988e+03 1.18548e+04 1.27345e+01 5.55520e+01 -8.92474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43211e+04 -1.50124e+04 -1.23518e+05 3.04440e+04 -9.30739e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 -5.81404e+01 1.96491e-04 DD step 180689999 load imb.: force 21.0% Step Time Lambda 180690000 3613800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12744e+03 1.19839e+04 1.67848e+01 6.15588e+01 -8.91959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43298e+04 -1.49948e+04 -1.23331e+05 3.06599e+04 -9.26710e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 1.04534e+02 1.99856e-04 DD step 180694999 load imb.: force 20.5% Step Time Lambda 180695000 3613900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01490e+03 1.19650e+04 1.55895e+01 6.71555e+01 -8.90054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42019e+04 -1.50539e+04 -1.23199e+05 3.06707e+04 -9.25279e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 1.44419e+02 2.00206e-04 DD step 180699999 load imb.: force 21.0% Step Time Lambda 180700000 3614000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02813e+03 1.19935e+04 1.31089e+01 4.55764e+01 -8.93022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40318e+04 -1.49852e+04 -1.23239e+05 3.08088e+04 -9.24300e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 4.31092e+00 1.96602e-04 DD step 180704999 load imb.: force 24.8% Step Time Lambda 180705000 3614100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94546e+03 1.18994e+04 2.52892e+01 5.69730e+01 -8.90833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36956e+04 -1.50670e+04 -1.22919e+05 3.03989e+04 -9.25198e+04 Temperature Pressure (bar) Constr. rmsd 2.97730e+02 -3.10802e+01 1.93781e-04 DD step 180709999 load imb.: force 25.5% Step Time Lambda 180710000 3614200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26738e+03 1.19989e+04 2.16546e+01 4.11364e+01 -8.91149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44453e+04 -1.51072e+04 -1.23338e+05 3.04295e+04 -9.29089e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 9.71098e+01 1.88198e-04 DD step 180714999 load imb.: force 24.2% Step Time Lambda 180715000 3614300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88603e+03 1.16885e+04 1.69501e+01 9.22253e+01 -8.97501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33698e+04 -1.49752e+04 -1.23411e+05 3.01718e+04 -9.32396e+04 Temperature Pressure (bar) Constr. rmsd 2.95506e+02 4.81508e+00 1.90487e-04 DD step 180719999 load imb.: force 25.3% Step Time Lambda 180720000 3614400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21136e+03 1.19621e+04 1.57683e+01 4.86643e+01 -8.88935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38774e+04 -1.49990e+04 -1.22532e+05 3.07914e+04 -9.17407e+04 Temperature Pressure (bar) Constr. rmsd 3.01574e+02 -3.89987e+01 2.01805e-04 DD step 180724999 load imb.: force 23.3% Step Time Lambda 180725000 3614500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91835e+03 1.18610e+04 7.90114e+00 7.95740e+01 -8.90372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41483e+04 -1.50150e+04 -1.23334e+05 3.08474e+04 -9.24864e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 -1.85156e+01 1.88415e-04 DD step 180729999 load imb.: force 24.3% Step Time Lambda 180730000 3614600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88219e+03 1.19308e+04 1.05805e+01 7.16251e+01 -8.88354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41349e+04 -1.49521e+04 -1.23027e+05 3.06861e+04 -9.23411e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 -3.30088e+01 1.89471e-04 DD step 180734999 load imb.: force 22.9% Step Time Lambda 180735000 3614700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92363e+03 1.16418e+04 1.63560e+01 6.25013e+01 -8.86802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35806e+04 -1.48918e+04 -1.22508e+05 3.05842e+04 -9.19240e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -4.59907e+01 1.97094e-04 DD step 180739999 load imb.: force 19.8% Step Time Lambda 180740000 3614800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16737e+03 1.18926e+04 5.84363e+00 5.39062e+01 -8.95603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35660e+04 -1.50142e+04 -1.23021e+05 3.06132e+04 -9.24076e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -4.08602e+01 1.97525e-04 DD step 180744999 load imb.: force 22.6% Step Time Lambda 180745000 3614900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92484e+03 1.21622e+04 4.76264e+00 5.98130e+01 -8.90968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44247e+04 -1.51133e+04 -1.23483e+05 3.08931e+04 -9.25902e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 1.18895e+00 2.08158e-04 DD step 180749999 load imb.: force 22.3% Step Time Lambda 180750000 3615000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03039e+03 1.19778e+04 7.54241e+00 7.27037e+01 -8.90285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40943e+04 -1.49862e+04 -1.23020e+05 3.05409e+04 -9.24796e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 5.44722e+01 1.89457e-04 DD step 180754999 load imb.: force 23.7% Step Time Lambda 180755000 3615100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91512e+03 1.18441e+04 1.07945e+01 7.87319e+01 -8.91374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34897e+04 -1.50361e+04 -1.22814e+05 3.03510e+04 -9.24635e+04 Temperature Pressure (bar) Constr. rmsd 2.97261e+02 -2.86898e+01 1.89350e-04 DD step 180759999 load imb.: force 23.4% Step Time Lambda 180760000 3615200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00463e+03 1.18624e+04 1.19767e+01 7.09062e+01 -8.93393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34129e+04 -1.49975e+04 -1.22800e+05 3.03211e+04 -9.24787e+04 Temperature Pressure (bar) Constr. rmsd 2.96968e+02 5.27455e+01 1.92326e-04 DD step 180764999 load imb.: force 24.7% Step Time Lambda 180765000 3615300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97956e+03 1.18613e+04 6.30364e+00 8.92378e+01 -8.97847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34484e+04 -1.50360e+04 -1.23333e+05 3.07021e+04 -9.26305e+04 Temperature Pressure (bar) Constr. rmsd 3.00700e+02 -1.00906e+02 1.98444e-04 DD step 180769999 load imb.: force 21.1% Step Time Lambda 180770000 3615400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98504e+03 1.18027e+04 1.79497e+01 5.98689e+01 -8.89908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41825e+04 -1.50400e+04 -1.23348e+05 3.06059e+04 -9.27419e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 1.06402e+02 1.96798e-04 DD step 180774999 load imb.: force 22.0% Step Time Lambda 180775000 3615500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03663e+03 1.20525e+04 3.37491e+01 6.46959e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44414e+04 -1.52502e+04 -1.23808e+05 3.09285e+04 -9.28797e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 -6.43243e+01 1.97854e-04 DD step 180779999 load imb.: force 24.1% Step Time Lambda 180780000 3615600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11409e+03 1.18221e+04 1.69376e+01 7.39018e+01 -8.96428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39524e+04 -1.50902e+04 -1.23658e+05 3.11361e+04 -9.25222e+04 Temperature Pressure (bar) Constr. rmsd 3.04951e+02 6.37696e+01 2.02304e-04 DD step 180784999 load imb.: force 20.7% Step Time Lambda 180785000 3615700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01520e+03 1.16753e+04 1.52041e+01 5.54121e+01 -8.92064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39927e+04 -1.50122e+04 -1.23450e+05 3.09614e+04 -9.24887e+04 Temperature Pressure (bar) Constr. rmsd 3.03239e+02 1.29228e+01 1.92280e-04 DD step 180789999 load imb.: force 24.8% Step Time Lambda 180790000 3615800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87382e+03 1.16732e+04 1.15487e+01 5.56391e+01 -8.90887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34118e+04 -1.47386e+04 -1.22625e+05 3.02556e+04 -9.23693e+04 Temperature Pressure (bar) Constr. rmsd 2.96326e+02 -1.17713e+02 1.84152e-04 DD step 180794999 load imb.: force 18.9% Step Time Lambda 180795000 3615900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94307e+03 1.19725e+04 1.74292e+01 3.93090e+01 -8.95962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41435e+04 -1.50562e+04 -1.23823e+05 3.09312e+04 -9.28922e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 6.00814e+01 2.05518e-04 DD step 180799999 load imb.: force 21.3% Step Time Lambda 180800000 3616000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00495e+03 1.18788e+04 2.41132e+01 7.72250e+01 -8.96384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38730e+04 -1.50161e+04 -1.23542e+05 3.06538e+04 -9.28887e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -3.15695e+01 2.00895e-04 DD step 180804999 load imb.: force 21.7% Step Time Lambda 180805000 3616100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07558e+03 1.18641e+04 2.32971e+01 6.39464e+01 -8.98174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39808e+04 -1.49136e+04 -1.23685e+05 3.05849e+04 -9.30999e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 5.95620e+01 1.92878e-04 DD step 180809999 load imb.: force 21.1% Step Time Lambda 180810000 3616200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18948e+03 1.19315e+04 2.14920e+01 7.85385e+01 -8.89989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36158e+04 -1.50070e+04 -1.22401e+05 3.07476e+04 -9.16531e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 -4.44656e+00 2.10430e-04 DD step 180814999 load imb.: force 20.6% Step Time Lambda 180815000 3616300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99942e+03 1.19531e+04 1.42254e+01 6.22406e+01 -8.92367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.51092e+04 -1.23537e+05 3.08512e+04 -9.26861e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 8.45153e-01 1.99091e-04 DD step 180819999 load imb.: force 22.4% Step Time Lambda 180820000 3616400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54255e+03 1.18900e+04 1.69511e+01 5.54088e+01 -8.98976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41501e+04 -1.52063e+04 -1.23749e+05 3.11557e+04 -9.25935e+04 Temperature Pressure (bar) Constr. rmsd 3.05142e+02 2.63002e+01 1.93854e-04 DD step 180824999 load imb.: force 22.6% Step Time Lambda 180825000 3616500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01439e+03 1.19203e+04 1.15793e+01 7.14389e+01 -8.91603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44947e+04 -1.49990e+04 -1.23636e+05 3.05591e+04 -9.30771e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 1.55042e+01 1.85542e-04 DD step 180829999 load imb.: force 20.8% Step Time Lambda 180830000 3616600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12813e+03 1.19248e+04 2.22578e+01 4.79048e+01 -8.86584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40945e+04 -1.49189e+04 -1.22549e+05 3.06701e+04 -9.18786e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 2.54377e+01 2.08258e-04 DD step 180834999 load imb.: force 21.5% Step Time Lambda 180835000 3616700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09490e+03 1.16987e+04 1.48973e+01 4.92685e+01 -8.88430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44006e+04 -1.50415e+04 -1.23427e+05 3.00553e+04 -9.33720e+04 Temperature Pressure (bar) Constr. rmsd 2.94365e+02 3.03194e+01 1.82892e-04 DD step 180839999 load imb.: force 22.3% Step Time Lambda 180840000 3616800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02023e+03 1.17754e+04 3.19163e+01 6.42270e+01 -8.88712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42452e+04 -1.48938e+04 -1.23118e+05 3.02011e+04 -9.29172e+04 Temperature Pressure (bar) Constr. rmsd 2.95793e+02 -1.01305e+01 1.89547e-04 DD step 180844999 load imb.: force 24.2% Step Time Lambda 180845000 3616900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08485e+03 1.19548e+04 1.22606e+01 6.69126e+01 -8.94771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42302e+04 -1.49575e+04 -1.23546e+05 3.05397e+04 -9.30063e+04 Temperature Pressure (bar) Constr. rmsd 2.99109e+02 5.09884e+01 1.92431e-04 DD step 180849999 load imb.: force 21.6% Step Time Lambda 180850000 3617000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00829e+03 1.18928e+04 1.66965e+01 6.81204e+01 -8.90017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40188e+04 -1.49099e+04 -1.22944e+05 3.03650e+04 -9.25795e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 -2.74967e+01 1.91209e-04 DD step 180854999 load imb.: force 21.3% Step Time Lambda 180855000 3617100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14671e+03 1.17764e+04 2.02117e+01 6.90609e+01 -8.97647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36173e+04 -1.49686e+04 -1.23338e+05 3.07452e+04 -9.25930e+04 Temperature Pressure (bar) Constr. rmsd 3.01122e+02 -2.85636e+01 1.99784e-04 DD step 180859999 load imb.: force 22.6% Step Time Lambda 180860000 3617200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11230e+03 1.17424e+04 1.79280e+01 5.73013e+01 -8.92754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34004e+04 -1.49776e+04 -1.22723e+05 3.04463e+04 -9.22772e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -5.61602e+01 1.97624e-04 DD step 180864999 load imb.: force 22.4% Step Time Lambda 180865000 3617300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97805e+03 1.18059e+04 1.76079e+01 7.31028e+01 -8.97525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40624e+04 -1.51139e+04 -1.24054e+05 3.05195e+04 -9.35346e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 -5.68239e+01 1.94447e-04 DD step 180869999 load imb.: force 23.2% Step Time Lambda 180870000 3617400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21595e+03 1.16403e+04 2.19435e+01 8.58204e+01 -8.95641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42722e+04 -1.51048e+04 -1.23977e+05 3.11002e+04 -9.28769e+04 Temperature Pressure (bar) Constr. rmsd 3.04599e+02 1.14588e+02 1.97910e-04 DD step 180874999 load imb.: force 20.7% Step Time Lambda 180875000 3617500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23013e+03 1.19648e+04 1.83583e+01 5.91068e+01 -8.87285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42823e+04 -1.51956e+04 -1.22934e+05 3.07351e+04 -9.21988e+04 Temperature Pressure (bar) Constr. rmsd 3.01023e+02 2.48178e-01 2.01783e-04 DD step 180879999 load imb.: force 18.4% Step Time Lambda 180880000 3617600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05924e+03 1.17218e+04 2.34962e+01 4.59719e+01 -8.94512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32794e+04 -1.49862e+04 -1.22866e+05 3.08410e+04 -9.20252e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 -1.44070e+01 1.96543e-04 DD step 180884999 load imb.: force 24.2% Step Time Lambda 180885000 3617700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16471e+03 1.19720e+04 1.62069e+01 5.13678e+01 -8.84048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42417e+04 -1.50477e+04 -1.22490e+05 3.06938e+04 -9.17960e+04 Temperature Pressure (bar) Constr. rmsd 3.00619e+02 3.69676e+01 1.88010e-04 DD step 180889999 load imb.: force 24.1% Step Time Lambda 180890000 3617800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03958e+03 1.17951e+04 1.22150e+01 7.73600e+01 -8.92043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38503e+04 -1.51202e+04 -1.23251e+05 3.08760e+04 -9.23746e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 -9.05001e-01 1.96845e-04 DD step 180894999 load imb.: force 21.2% Step Time Lambda 180895000 3617900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87732e+03 1.18853e+04 9.13975e+00 6.38538e+01 -8.91050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41368e+04 -1.48800e+04 -1.23286e+05 3.04157e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 -1.56623e+01 1.94455e-04 DD step 180899999 load imb.: force 23.5% Step Time Lambda 180900000 3618000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97795e+03 1.18652e+04 2.10794e+01 6.78127e+01 -8.89683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44285e+04 -1.51003e+04 -1.23565e+05 3.07650e+04 -9.28000e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 -6.96605e+01 1.93285e-04 DD step 180904999 load imb.: force 21.2% Step Time Lambda 180905000 3618100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12349e+03 1.19053e+04 1.62153e+01 4.58288e+01 -8.90261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36353e+04 -1.50270e+04 -1.22597e+05 3.11752e+04 -9.14223e+04 Temperature Pressure (bar) Constr. rmsd 3.05333e+02 8.84866e+01 2.01294e-04 DD step 180909999 load imb.: force 20.1% Step Time Lambda 180910000 3618200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83361e+03 1.18417e+04 9.80113e+00 5.30597e+01 -8.91229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42079e+04 -1.49208e+04 -1.23514e+05 3.11099e+04 -9.24036e+04 Temperature Pressure (bar) Constr. rmsd 3.04694e+02 -1.06818e+01 2.09180e-04 DD step 180914999 load imb.: force 21.9% Step Time Lambda 180915000 3618300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83211e+03 1.21610e+04 3.24071e+01 4.16851e+01 -8.94648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45270e+04 -1.49284e+04 -1.23853e+05 3.01279e+04 -9.37251e+04 Temperature Pressure (bar) Constr. rmsd 2.95076e+02 -4.95705e+01 1.90253e-04 DD step 180919999 load imb.: force 19.7% Step Time Lambda 180920000 3618400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91536e+03 1.20425e+04 1.50481e+01 3.69607e+01 -8.88565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35678e+04 -1.52157e+04 -1.22630e+05 3.07872e+04 -9.18429e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 -4.08873e+01 1.89622e-04 DD step 180924999 load imb.: force 22.5% Step Time Lambda 180925000 3618500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97819e+03 1.18737e+04 1.19590e+01 8.15015e+01 -8.91193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38315e+04 -1.51100e+04 -1.23115e+05 3.04211e+04 -9.26943e+04 Temperature Pressure (bar) Constr. rmsd 2.97948e+02 4.75271e+01 1.87362e-04 DD step 180929999 load imb.: force 20.3% Step Time Lambda 180930000 3618600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07482e+03 1.19595e+04 1.37193e+01 6.81860e+01 -8.88981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39217e+04 -1.50411e+04 -1.22745e+05 3.06907e+04 -9.20540e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -2.07821e+01 1.92899e-04 DD step 180934999 load imb.: force 20.1% Step Time Lambda 180935000 3618700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01460e+03 1.18629e+04 1.84403e+01 5.74129e+01 -8.91588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35871e+04 -1.50981e+04 -1.22891e+05 3.04415e+04 -9.24490e+04 Temperature Pressure (bar) Constr. rmsd 2.98148e+02 1.05548e+01 1.98768e-04 DD step 180939999 load imb.: force 22.1% Step Time Lambda 180940000 3618800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07443e+03 1.19434e+04 3.16604e+01 8.01811e+01 -8.93036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41450e+04 -1.50732e+04 -1.23392e+05 3.08149e+04 -9.25773e+04 Temperature Pressure (bar) Constr. rmsd 3.01804e+02 2.36806e+01 1.85346e-04 DD step 180944999 load imb.: force 21.4% Step Time Lambda 180945000 3618900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96843e+03 1.18623e+04 1.43993e+01 5.83060e+01 -8.91113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42137e+04 -1.48458e+04 -1.23267e+05 3.06856e+04 -9.25817e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 6.42994e+00 1.88921e-04 DD step 180949999 load imb.: force 22.0% Step Time Lambda 180950000 3619000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00930e+03 1.17290e+04 1.05196e+01 4.22873e+01 -8.95679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38545e+04 -1.50414e+04 -1.23673e+05 3.08063e+04 -9.28664e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 -3.85115e+01 2.07630e-04 DD step 180954999 load imb.: force 20.1% Step Time Lambda 180955000 3619100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00199e+03 1.17876e+04 1.52107e+01 7.36632e+01 -8.92573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41171e+04 -1.48759e+04 -1.23372e+05 3.01126e+04 -9.32592e+04 Temperature Pressure (bar) Constr. rmsd 2.94926e+02 2.55578e+01 2.03602e-04 DD step 180959999 load imb.: force 23.2% Step Time Lambda 180960000 3619200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12920e+03 1.19609e+04 1.35166e+01 6.42737e+01 -8.95944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37744e+04 -1.50110e+04 -1.23212e+05 3.06037e+04 -9.26082e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 1.55055e+01 1.95791e-04 DD step 180964999 load imb.: force 22.0% Step Time Lambda 180965000 3619300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92149e+03 1.17251e+04 1.92979e+01 6.47271e+01 -8.90972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36783e+04 -1.48952e+04 -1.22940e+05 3.06075e+04 -9.23326e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 6.00438e+00 2.06325e-04 DD step 180969999 load imb.: force 19.9% Step Time Lambda 180970000 3619400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15134e+03 1.19678e+04 7.08729e+00 5.27901e+01 -8.94257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40606e+04 -1.49683e+04 -1.23276e+05 3.07522e+04 -9.25235e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 5.30835e+01 1.89068e-04 DD step 180974999 load imb.: force 19.1% Step Time Lambda 180975000 3619500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19895e+03 1.19526e+04 1.41816e+01 4.80056e+01 -8.91022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43725e+04 -1.51624e+04 -1.23423e+05 3.07197e+04 -9.27037e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 6.30570e+00 2.01390e-04 DD step 180979999 load imb.: force 23.5% Step Time Lambda 180980000 3619600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86207e+03 1.18510e+04 1.80686e+01 4.76951e+01 -8.95177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42527e+04 -1.49290e+04 -1.23920e+05 3.08742e+04 -9.30463e+04 Temperature Pressure (bar) Constr. rmsd 3.02385e+02 7.15408e+00 1.85662e-04 DD step 180984999 load imb.: force 20.2% Step Time Lambda 180985000 3619700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93778e+03 1.20166e+04 1.80473e+01 6.59369e+01 -8.92632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42914e+04 -1.50433e+04 -1.23559e+05 3.06567e+04 -9.29028e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 1.92100e+01 1.99575e-04 DD step 180989999 load imb.: force 22.8% Step Time Lambda 180990000 3619800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89231e+03 1.17096e+04 1.34322e+01 7.11252e+01 -8.93664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37344e+04 -1.48138e+04 -1.23228e+05 3.11429e+04 -9.20852e+04 Temperature Pressure (bar) Constr. rmsd 3.05017e+02 6.34698e+01 2.00199e-04 DD step 180994999 load imb.: force 19.4% Step Time Lambda 180995000 3619900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30222e+03 1.17815e+04 2.26268e+01 4.15809e+01 -8.92271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35563e+04 -1.50287e+04 -1.22664e+05 3.03178e+04 -9.23464e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 -3.70035e+00 1.90582e-04 DD step 180999999 load imb.: force 21.8% Step Time Lambda 181000000 3620000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06356e+03 1.18666e+04 2.20395e+01 4.03249e+01 -8.87358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49286e+04 -1.51506e+04 -1.23822e+05 3.05503e+04 -9.32722e+04 Temperature Pressure (bar) Constr. rmsd 2.99213e+02 4.91055e+01 1.97834e-04 DD step 181004999 load imb.: force 21.8% Step Time Lambda 181005000 3620100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00730e+03 1.15586e+04 1.86540e+01 6.33123e+01 -8.91202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37560e+04 -1.48850e+04 -1.23113e+05 3.06139e+04 -9.24994e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 -9.74138e-01 2.00000e-04 DD step 181009999 load imb.: force 21.4% Step Time Lambda 181010000 3620200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03246e+03 1.18834e+04 1.37512e+01 5.85852e+01 -8.92545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39689e+04 -1.50696e+04 -1.23305e+05 3.03305e+04 -9.29743e+04 Temperature Pressure (bar) Constr. rmsd 2.97060e+02 9.98306e+00 1.85587e-04 DD step 181014999 load imb.: force 19.6% Step Time Lambda 181015000 3620300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95569e+03 1.18814e+04 1.41905e+01 7.07564e+01 -8.86858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40542e+04 -1.50567e+04 -1.22875e+05 3.09885e+04 -9.18861e+04 Temperature Pressure (bar) Constr. rmsd 3.03505e+02 1.40836e+02 2.00367e-04 DD step 181019999 load imb.: force 21.5% Step Time Lambda 181020000 3620400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18950e+03 1.16902e+04 1.57135e+01 3.78955e+01 -8.95132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36769e+04 -1.49362e+04 -1.23193e+05 3.03592e+04 -9.28338e+04 Temperature Pressure (bar) Constr. rmsd 2.97342e+02 1.10300e+02 1.76337e-04 DD step 181024999 load imb.: force 19.9% Step Time Lambda 181025000 3620500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91483e+03 1.21115e+04 1.61748e+01 7.74811e+01 -8.95597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41988e+04 -1.50372e+04 -1.23676e+05 3.07951e+04 -9.28806e+04 Temperature Pressure (bar) Constr. rmsd 3.01610e+02 -5.91853e+01 1.88696e-04 DD step 181029999 load imb.: force 24.1% Step Time Lambda 181030000 3620600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28755e+03 1.20779e+04 3.32408e+01 7.55109e+01 -8.96638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46254e+04 -1.52566e+04 -1.24072e+05 3.02081e+04 -9.38636e+04 Temperature Pressure (bar) Constr. rmsd 2.95861e+02 -3.83092e+01 2.01996e-04 DD step 181034999 load imb.: force 23.1% Step Time Lambda 181035000 3620700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24250e+03 1.19027e+04 2.19625e+01 7.01670e+01 -8.89265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43417e+04 -1.50536e+04 -1.23085e+05 3.06279e+04 -9.24566e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 4.23401e+01 1.87558e-04 DD step 181039999 load imb.: force 22.0% Step Time Lambda 181040000 3620800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06224e+03 1.16201e+04 1.72604e+01 3.81980e+01 -8.98345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33393e+04 -1.49484e+04 -1.23384e+05 3.04579e+04 -9.29264e+04 Temperature Pressure (bar) Constr. rmsd 2.98308e+02 5.01556e+01 2.06724e-04 DD step 181044999 load imb.: force 22.8% Step Time Lambda 181045000 3620900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09813e+03 1.18108e+04 2.64599e+01 6.56154e+01 -8.95282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35805e+04 -1.50606e+04 -1.23168e+05 3.11729e+04 -9.19954e+04 Temperature Pressure (bar) Constr. rmsd 3.05311e+02 -5.50008e+01 1.95016e-04 DD step 181049999 load imb.: force 24.4% Step Time Lambda 181050000 3621000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06028e+03 1.18031e+04 1.50868e+01 4.32622e+01 -8.91467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36925e+04 -1.50621e+04 -1.22980e+05 3.01981e+04 -9.27814e+04 Temperature Pressure (bar) Constr. rmsd 2.95763e+02 1.14171e+01 2.00733e-04 DD step 181054999 load imb.: force 22.1% Step Time Lambda 181055000 3621100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06479e+03 1.17739e+04 1.58467e+01 7.28602e+01 -8.93098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33123e+04 -1.48432e+04 -1.22538e+05 3.05257e+04 -9.20122e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 3.27138e+01 1.89265e-04 DD step 181059999 load imb.: force 22.6% Step Time Lambda 181060000 3621200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82624e+03 1.20418e+04 9.20144e+00 7.01533e+01 -8.92464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42956e+04 -1.49369e+04 -1.23531e+05 3.07749e+04 -9.27565e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 -3.04501e+01 2.01488e-04 DD step 181064999 load imb.: force 22.0% Step Time Lambda 181065000 3621300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90929e+03 1.16282e+04 1.15115e+01 6.97942e+01 -8.92484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32972e+04 -1.47371e+04 -1.22664e+05 3.10003e+04 -9.16637e+04 Temperature Pressure (bar) Constr. rmsd 3.03620e+02 6.63224e+00 1.96704e-04 DD step 181069999 load imb.: force 21.3% Step Time Lambda 181070000 3621400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94804e+03 1.21248e+04 1.12931e+01 7.63909e+01 -8.95008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47565e+04 -1.51682e+04 -1.24265e+05 3.01937e+04 -9.40712e+04 Temperature Pressure (bar) Constr. rmsd 2.95721e+02 8.21467e+00 2.00508e-04 DD step 181074999 load imb.: force 19.8% Step Time Lambda 181075000 3621500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08769e+03 1.19284e+04 1.42467e+01 7.81353e+01 -8.89971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39863e+04 -1.49859e+04 -1.22861e+05 3.09865e+04 -9.18742e+04 Temperature Pressure (bar) Constr. rmsd 3.03485e+02 3.13873e+01 1.98821e-04 DD step 181079999 load imb.: force 20.6% Step Time Lambda 181080000 3621600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90197e+03 1.19834e+04 1.97187e+01 7.14809e+01 -8.89584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41758e+04 -1.51416e+04 -1.23299e+05 3.08487e+04 -9.24506e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 -1.00151e+02 2.01179e-04 DD step 181084999 load imb.: force 23.5% Step Time Lambda 181085000 3621700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29049e+03 1.20900e+04 1.75783e+01 5.86509e+01 -8.88448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44298e+04 -1.52043e+04 -1.23022e+05 3.04832e+04 -9.25389e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 -2.70588e+01 1.89200e-04 DD step 181089999 load imb.: force 24.1% Step Time Lambda 181090000 3621800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25701e+03 1.18220e+04 3.16206e+01 6.51451e+01 -8.91668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40057e+04 -1.50508e+04 -1.23047e+05 3.08251e+04 -9.22224e+04 Temperature Pressure (bar) Constr. rmsd 3.01905e+02 3.70409e+00 1.98692e-04 Writing checkpoint, step 181094360 at Tue Apr 7 21:07:38 2015 DD step 181094999 load imb.: force 26.0% Step Time Lambda 181095000 3621900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04945e+03 1.18487e+04 1.41537e+01 8.46874e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35593e+04 -1.49645e+04 -1.22786e+05 3.06474e+04 -9.21390e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 1.06443e-02 1.91185e-04 DD step 181099999 load imb.: force 20.9% Step Time Lambda 181100000 3622000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89901e+03 1.19379e+04 2.70380e+01 7.44278e+01 -8.95704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42033e+04 -1.50156e+04 -1.23851e+05 3.05686e+04 -9.32824e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 -5.04137e+01 1.89076e-04 DD step 181104999 load imb.: force 19.8% Step Time Lambda 181105000 3622100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02039e+03 1.19632e+04 2.06909e+01 5.75417e+01 -8.87295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41040e+04 -1.49648e+04 -1.22737e+05 3.06999e+04 -9.20367e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 -4.19846e+00 2.01498e-04 DD step 181109999 load imb.: force 22.2% Step Time Lambda 181110000 3622200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98956e+03 1.18084e+04 2.24721e+01 7.66924e+01 -8.93655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42187e+04 -1.50243e+04 -1.23711e+05 3.04805e+04 -9.32308e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 4.31472e+01 1.98669e-04 DD step 181114999 load imb.: force 22.9% Step Time Lambda 181115000 3622300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06362e+03 1.18522e+04 9.89718e+00 4.53789e+01 -8.94610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36974e+04 -1.50886e+04 -1.23276e+05 3.08112e+04 -9.24646e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 -9.92001e+00 1.86731e-04 DD step 181119999 load imb.: force 18.8% Step Time Lambda 181120000 3622400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35315e+03 1.18806e+04 8.84060e+00 7.50985e+01 -9.00156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34235e+04 -1.50470e+04 -1.23168e+05 3.03351e+04 -9.28333e+04 Temperature Pressure (bar) Constr. rmsd 2.97105e+02 -4.58461e+01 1.98693e-04 DD step 181124999 load imb.: force 21.7% Step Time Lambda 181125000 3622500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15708e+03 1.18092e+04 1.42436e+01 5.46075e+01 -8.89527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41956e+04 -1.50844e+04 -1.23198e+05 3.06626e+04 -9.25351e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 1.81180e+01 1.95165e-04 DD step 181129999 load imb.: force 21.5% Step Time Lambda 181130000 3622600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94115e+03 1.18859e+04 1.41774e+01 6.04684e+01 -8.94365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35728e+04 -1.49249e+04 -1.23033e+05 3.10384e+04 -9.19942e+04 Temperature Pressure (bar) Constr. rmsd 3.03993e+02 -9.81212e+01 1.99786e-04 DD step 181134999 load imb.: force 25.3% Step Time Lambda 181135000 3622700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93307e+03 1.16477e+04 2.66767e+01 6.44340e+01 -8.86937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39961e+04 -1.49196e+04 -1.22938e+05 3.03922e+04 -9.25454e+04 Temperature Pressure (bar) Constr. rmsd 2.97664e+02 9.78232e+01 1.85295e-04 DD step 181139999 load imb.: force 22.2% Step Time Lambda 181140000 3622800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20075e+03 1.18490e+04 2.01621e+01 8.68113e+01 -8.94619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40988e+04 -1.50253e+04 -1.23429e+05 3.09310e+04 -9.24984e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 -2.18857e+01 2.02711e-04 DD step 181144999 load imb.: force 20.6% Step Time Lambda 181145000 3622900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90493e+03 1.21208e+04 9.33034e+00 4.55275e+01 -8.85759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42538e+04 -1.50093e+04 -1.22759e+05 3.07675e+04 -9.19910e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 -3.34387e+01 2.00674e-04 DD step 181149999 load imb.: force 21.3% Step Time Lambda 181150000 3623000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99824e+03 1.19794e+04 1.52753e+01 7.72757e+01 -8.90098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.50293e+04 -1.23618e+05 3.08023e+04 -9.28160e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 5.58682e+01 2.16822e-04 DD step 181154999 load imb.: force 22.6% Step Time Lambda 181155000 3623100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10352e+03 1.18674e+04 3.31176e+01 7.36525e+01 -8.95303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36360e+04 -1.50967e+04 -1.23185e+05 3.04483e+04 -9.27369e+04 Temperature Pressure (bar) Constr. rmsd 2.98214e+02 5.08691e+01 1.89491e-04 DD step 181159999 load imb.: force 21.0% Step Time Lambda 181160000 3623200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97631e+03 1.21729e+04 1.61275e+01 5.50701e+01 -8.90168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.50751e+04 -1.22949e+05 3.08277e+04 -9.21217e+04 Temperature Pressure (bar) Constr. rmsd 3.01930e+02 8.70466e+01 2.09626e-04 DD step 181164999 load imb.: force 24.4% Step Time Lambda 181165000 3623300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14327e+03 1.18146e+04 1.46566e+01 5.28896e+01 -8.91360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41146e+04 -1.50575e+04 -1.23283e+05 3.06977e+04 -9.25849e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 -7.92519e+00 1.96047e-04 DD step 181169999 load imb.: force 20.4% Step Time Lambda 181170000 3623400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12381e+03 1.18868e+04 2.29070e+01 5.77819e+01 -8.93084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41617e+04 -1.49696e+04 -1.23348e+05 3.08313e+04 -9.25172e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -8.79791e+00 2.11856e-04 DD step 181174999 load imb.: force 21.6% Step Time Lambda 181175000 3623500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14643e+03 1.19673e+04 1.69556e+01 5.89919e+01 -8.93894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35387e+04 -1.50258e+04 -1.22764e+05 3.07277e+04 -9.20365e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 -1.34178e+02 1.96351e-04 DD step 181179999 load imb.: force 22.6% Step Time Lambda 181180000 3623600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94430e+03 1.18972e+04 2.25888e+01 7.51877e+01 -8.93792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42122e+04 -1.49697e+04 -1.23622e+05 3.05964e+04 -9.30254e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 1.23766e+02 1.96818e-04 DD step 181184999 load imb.: force 17.4% Step Time Lambda 181185000 3623700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00839e+03 1.18813e+04 1.72614e+01 4.77227e+01 -8.92522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32607e+04 -1.48220e+04 -1.22380e+05 3.15449e+04 -9.08352e+04 Temperature Pressure (bar) Constr. rmsd 3.08955e+02 1.05116e+02 2.00094e-04 DD step 181189999 load imb.: force 19.8% Step Time Lambda 181190000 3623800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06705e+03 1.19459e+04 1.96889e+01 5.51630e+01 -8.88875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44081e+04 -1.51087e+04 -1.23316e+05 3.02451e+04 -9.30713e+04 Temperature Pressure (bar) Constr. rmsd 2.96224e+02 -2.71781e+01 2.06938e-04 DD step 181194999 load imb.: force 22.4% Step Time Lambda 181195000 3623900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20182e+03 1.19547e+04 2.17577e+01 6.21681e+01 -8.97475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34813e+04 -1.51042e+04 -1.23093e+05 3.04487e+04 -9.26439e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 -3.22079e+01 2.04239e-04 DD step 181199999 load imb.: force 23.2% Step Time Lambda 181200000 3624000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90148e+03 1.18385e+04 1.39002e+01 6.71287e+01 -8.91915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38301e+04 -1.48459e+04 -1.23046e+05 3.06535e+04 -9.23929e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -4.43641e+01 1.93052e-04 DD step 181204999 load imb.: force 21.0% Step Time Lambda 181205000 3624100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21357e+03 1.18408e+04 2.46027e+01 1.05229e+02 -8.94496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40602e+04 -1.50913e+04 -1.23417e+05 3.03727e+04 -9.30442e+04 Temperature Pressure (bar) Constr. rmsd 2.97473e+02 3.49018e+01 1.90832e-04 DD step 181209999 load imb.: force 23.1% Step Time Lambda 181210000 3624200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03774e+03 1.19396e+04 1.84600e+01 5.43404e+01 -8.86475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41039e+04 -1.51682e+04 -1.22869e+05 3.07784e+04 -9.20909e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 -7.71897e+01 1.97519e-04 DD step 181214999 load imb.: force 22.9% Step Time Lambda 181215000 3624300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96712e+03 1.19783e+04 1.84505e+01 4.76676e+01 -8.90274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35526e+04 -1.49786e+04 -1.22547e+05 3.04519e+04 -9.20952e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 1.44151e+01 1.94662e-04 DD step 181219999 load imb.: force 18.2% Step Time Lambda 181220000 3624400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07650e+03 1.20201e+04 1.37579e+01 7.17353e+01 -8.98661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39978e+04 -1.50951e+04 -1.23777e+05 3.05590e+04 -9.32179e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 3.16794e+01 1.97806e-04 DD step 181224999 load imb.: force 23.4% Step Time Lambda 181225000 3624500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08215e+03 1.19680e+04 1.09825e+01 5.14858e+01 -8.98693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43039e+04 -1.50646e+04 -1.24125e+05 3.09360e+04 -9.31893e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 1.55269e+01 2.02077e-04 DD step 181229999 load imb.: force 19.3% Step Time Lambda 181230000 3624600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11896e+03 1.19533e+04 2.54957e+01 5.30976e+01 -8.93888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41085e+04 -1.50412e+04 -1.23388e+05 2.99534e+04 -9.34342e+04 Temperature Pressure (bar) Constr. rmsd 2.93367e+02 -6.76144e+01 1.92993e-04 DD step 181234999 load imb.: force 21.0% Step Time Lambda 181235000 3624700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17768e+03 1.17613e+04 1.64320e+01 6.94693e+01 -8.90835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39693e+04 -1.50791e+04 -1.23107e+05 3.04841e+04 -9.26229e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 4.33838e+01 1.84325e-04 DD step 181239999 load imb.: force 23.0% Step Time Lambda 181240000 3624800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89168e+03 1.17984e+04 1.20730e+01 7.50075e+01 -8.89052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40353e+04 -1.49819e+04 -1.23145e+05 3.06720e+04 -9.24731e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 -4.41539e+01 1.91677e-04 DD step 181244999 load imb.: force 19.0% Step Time Lambda 181245000 3624900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90960e+03 1.18498e+04 1.31376e+01 6.73360e+01 -8.96201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39639e+04 -1.50898e+04 -1.23834e+05 3.02640e+04 -9.35699e+04 Temperature Pressure (bar) Constr. rmsd 2.96409e+02 -1.12435e+01 1.89706e-04 DD step 181249999 load imb.: force 23.9% Step Time Lambda 181250000 3625000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18442e+03 1.19093e+04 1.63722e+01 5.63155e+01 -8.88032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41022e+04 -1.51321e+04 -1.22871e+05 3.09605e+04 -9.19105e+04 Temperature Pressure (bar) Constr. rmsd 3.03231e+02 -2.80420e+01 2.09538e-04 DD step 181254999 load imb.: force 21.7% Step Time Lambda 181255000 3625100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98901e+03 1.18290e+04 9.65400e+00 4.27430e+01 -8.93410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44928e+04 -1.51248e+04 -1.24088e+05 3.06888e+04 -9.33993e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 1.01375e+01 2.01538e-04 DD step 181259999 load imb.: force 21.2% Step Time Lambda 181260000 3625200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06037e+03 1.19618e+04 1.21181e+01 7.92017e+01 -8.86272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48479e+04 -1.51547e+04 -1.23516e+05 3.00700e+04 -9.34463e+04 Temperature Pressure (bar) Constr. rmsd 2.94508e+02 9.97809e+01 2.08806e-04 DD step 181264999 load imb.: force 21.3% Step Time Lambda 181265000 3625300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19850e+03 1.21118e+04 1.84457e+01 5.23362e+01 -8.93339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41901e+04 -1.51507e+04 -1.23294e+05 3.09271e+04 -9.23666e+04 Temperature Pressure (bar) Constr. rmsd 3.02903e+02 6.60793e+00 1.97167e-04 DD step 181269999 load imb.: force 21.2% Step Time Lambda 181270000 3625400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11020e+03 1.19704e+04 1.57691e+01 6.26970e+01 -8.85041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38174e+04 -1.50880e+04 -1.22250e+05 3.07385e+04 -9.15120e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 7.83058e+01 1.96700e-04 DD step 181274999 load imb.: force 26.0% Step Time Lambda 181275000 3625500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08471e+03 1.17383e+04 2.02276e+01 7.37547e+01 -8.88081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37755e+04 -1.50579e+04 -1.22724e+05 3.05998e+04 -9.21246e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 -3.94229e+01 1.92653e-04 DD step 181279999 load imb.: force 19.1% Step Time Lambda 181280000 3625600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08857e+03 1.20684e+04 2.31250e+01 6.79670e+01 -8.94162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40305e+04 -1.51010e+04 -1.23300e+05 3.06905e+04 -9.26091e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 -7.63663e+01 1.99593e-04 DD step 181284999 load imb.: force 21.7% Step Time Lambda 181285000 3625700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03946e+03 1.18868e+04 1.63200e+01 4.50981e+01 -8.88750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39721e+04 -1.51083e+04 -1.22968e+05 3.05004e+04 -9.24672e+04 Temperature Pressure (bar) Constr. rmsd 2.98724e+02 -4.83556e+01 1.99256e-04 DD step 181289999 load imb.: force 22.4% Step Time Lambda 181290000 3625800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94305e+03 1.22101e+04 1.37237e+01 4.44561e+01 -8.93227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41574e+04 -1.51007e+04 -1.23370e+05 3.05581e+04 -9.28114e+04 Temperature Pressure (bar) Constr. rmsd 2.99290e+02 -1.61757e+01 2.05910e-04 DD step 181294999 load imb.: force 22.5% Step Time Lambda 181295000 3625900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99333e+03 1.17807e+04 9.24518e+00 5.47188e+01 -8.85159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41645e+04 -1.49723e+04 -1.22815e+05 3.05481e+04 -9.22667e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 5.38208e+01 1.96999e-04 DD step 181299999 load imb.: force 21.7% Step Time Lambda 181300000 3626000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21585e+03 1.18330e+04 1.30207e+01 6.46199e+01 -8.90590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38513e+04 -1.51530e+04 -1.22937e+05 3.04215e+04 -9.25155e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 -8.81126e+01 1.89373e-04 DD step 181304999 load imb.: force 21.5% Step Time Lambda 181305000 3626100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89371e+03 1.18968e+04 2.51111e+01 4.98836e+01 -8.93318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41080e+04 -1.48249e+04 -1.23399e+05 3.07512e+04 -9.26480e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 4.15045e+01 2.00093e-04 DD step 181309999 load imb.: force 22.4% Step Time Lambda 181310000 3626200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14369e+03 1.18804e+04 2.35170e+01 5.88766e+01 -8.89687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39600e+04 -1.50430e+04 -1.22865e+05 3.04024e+04 -9.24629e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 4.84135e+01 1.95384e-04 DD step 181314999 load imb.: force 22.3% Step Time Lambda 181315000 3626300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94234e+03 1.18475e+04 2.48905e+01 4.45906e+01 -8.87643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38344e+04 -1.50446e+04 -1.22784e+05 3.06375e+04 -9.21464e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 1.86670e+00 1.95582e-04 DD step 181319999 load imb.: force 21.6% Step Time Lambda 181320000 3626400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81650e+03 1.19715e+04 1.62688e+01 7.40088e+01 -8.93155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39006e+04 -1.48558e+04 -1.23194e+05 3.06108e+04 -9.25828e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 -4.90401e+01 2.05717e-04 DD step 181324999 load imb.: force 20.8% Step Time Lambda 181325000 3626500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17686e+03 1.21099e+04 2.36659e+01 7.31666e+01 -8.96109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40995e+04 -1.52009e+04 -1.23528e+05 3.02985e+04 -9.32292e+04 Temperature Pressure (bar) Constr. rmsd 2.96747e+02 1.71612e+01 1.92575e-04 DD step 181329999 load imb.: force 26.1% Step Time Lambda 181330000 3626600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00707e+03 1.18807e+04 1.29070e+01 5.88448e+01 -8.89122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35690e+04 -1.49678e+04 -1.22490e+05 3.10436e+04 -9.14459e+04 Temperature Pressure (bar) Constr. rmsd 3.04044e+02 8.01045e+01 1.98608e-04 DD step 181334999 load imb.: force 22.0% Step Time Lambda 181335000 3626700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80890e+03 1.19895e+04 2.18751e+01 6.12080e+01 -8.89772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43590e+04 -1.50534e+04 -1.23508e+05 3.03761e+04 -9.31319e+04 Temperature Pressure (bar) Constr. rmsd 2.97507e+02 1.20017e+02 1.96996e-04 DD step 181339999 load imb.: force 21.8% Step Time Lambda 181340000 3626800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96961e+03 1.19614e+04 1.98774e+01 7.59141e+01 -8.89309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41359e+04 -1.50450e+04 -1.23085e+05 3.05505e+04 -9.25345e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 3.10069e+01 1.89289e-04 DD step 181344999 load imb.: force 23.2% Step Time Lambda 181345000 3626900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91057e+03 1.19518e+04 3.03098e+01 5.89335e+01 -8.90468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39228e+04 -1.50334e+04 -1.23051e+05 3.06321e+04 -9.24193e+04 Temperature Pressure (bar) Constr. rmsd 3.00014e+02 -5.27430e+01 1.98987e-04 DD step 181349999 load imb.: force 19.7% Step Time Lambda 181350000 3627000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13981e+03 1.18692e+04 1.91887e+01 7.19998e+01 -8.93837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42700e+04 -1.50697e+04 -1.23623e+05 3.05484e+04 -9.30748e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -6.34872e+01 2.00576e-04 DD step 181354999 load imb.: force 20.4% Step Time Lambda 181355000 3627100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87996e+03 1.17560e+04 1.91895e+01 5.83228e+01 -8.91313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39892e+04 -1.49238e+04 -1.23331e+05 3.08120e+04 -9.25189e+04 Temperature Pressure (bar) Constr. rmsd 3.01776e+02 2.48793e+01 2.01727e-04 DD step 181359999 load imb.: force 20.7% Step Time Lambda 181360000 3627200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04453e+03 1.22597e+04 2.46553e+01 7.25173e+01 -8.87953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49705e+04 -1.53140e+04 -1.23678e+05 3.05636e+04 -9.31147e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 9.10248e-01 2.06977e-04 DD step 181364999 load imb.: force 21.4% Step Time Lambda 181365000 3627300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03261e+03 1.19422e+04 4.07781e+01 4.47910e+01 -8.91286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39391e+04 -1.49747e+04 -1.22982e+05 3.08916e+04 -9.20905e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 4.78242e+01 2.00986e-04 DD step 181369999 load imb.: force 20.6% Step Time Lambda 181370000 3627400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06226e+03 1.17922e+04 1.28527e+01 6.62795e+01 -8.86184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33180e+04 -1.49942e+04 -1.21997e+05 3.07875e+04 -9.12094e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 5.13501e+01 1.92706e-04 DD step 181374999 load imb.: force 21.2% Step Time Lambda 181375000 3627500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99136e+03 1.20701e+04 2.24629e+01 6.32951e+01 -8.87199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38692e+04 -1.50517e+04 -1.22493e+05 3.10484e+04 -9.14451e+04 Temperature Pressure (bar) Constr. rmsd 3.04092e+02 -6.10696e+01 1.97787e-04 DD step 181379999 load imb.: force 22.1% Step Time Lambda 181380000 3627600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97984e+03 1.19210e+04 2.17937e+01 6.10349e+01 -8.92368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.50351e+04 -1.23645e+05 3.05302e+04 -9.31143e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 2.87480e+01 1.88794e-04 DD step 181384999 load imb.: force 20.6% Step Time Lambda 181385000 3627700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23494e+03 1.21321e+04 1.81168e+01 5.54615e+01 -8.91565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44984e+04 -1.53275e+04 -1.23542e+05 3.12082e+04 -9.23335e+04 Temperature Pressure (bar) Constr. rmsd 3.05657e+02 -6.73283e+01 1.99595e-04 DD step 181389999 load imb.: force 21.9% Step Time Lambda 181390000 3627800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91063e+03 1.19203e+04 2.95786e+01 3.68307e+01 -8.91203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43358e+04 -1.50464e+04 -1.23605e+05 3.06728e+04 -9.29323e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 4.45148e+01 1.93612e-04 DD step 181394999 load imb.: force 20.1% Step Time Lambda 181395000 3627900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96650e+03 1.19258e+04 1.29296e+01 5.99381e+01 -8.83179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48587e+04 -1.51261e+04 -1.23338e+05 3.07049e+04 -9.26326e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 1.57480e+01 1.90469e-04 DD step 181399999 load imb.: force 22.6% Step Time Lambda 181400000 3628000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16393e+03 1.19000e+04 1.98670e+01 5.53828e+01 -8.89394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41044e+04 -1.50350e+04 -1.22940e+05 3.11745e+04 -9.17651e+04 Temperature Pressure (bar) Constr. rmsd 3.05326e+02 -1.97795e+01 2.01720e-04 DD step 181404999 load imb.: force 20.8% Step Time Lambda 181405000 3628100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00055e+03 1.19743e+04 1.70547e+01 4.86420e+01 -8.92526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38162e+04 -1.50458e+04 -1.23074e+05 3.05995e+04 -9.24746e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 -5.16949e+01 2.05554e-04 DD step 181409999 load imb.: force 24.1% Step Time Lambda 181410000 3628200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87465e+03 1.18527e+04 1.91357e+01 7.50510e+01 -8.88880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36707e+04 -1.49152e+04 -1.22652e+05 3.03025e+04 -9.23499e+04 Temperature Pressure (bar) Constr. rmsd 2.96786e+02 -1.21125e+01 1.91805e-04 DD step 181414999 load imb.: force 23.2% Step Time Lambda 181415000 3628300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07823e+03 1.20099e+04 2.00407e+01 6.11151e+01 -8.92570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41454e+04 -1.50058e+04 -1.23239e+05 3.07047e+04 -9.25342e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 4.51788e+01 1.99714e-04 DD step 181419999 load imb.: force 22.2% Step Time Lambda 181420000 3628400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08089e+03 1.20805e+04 3.07729e+01 4.87666e+01 -8.99044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42970e+04 -1.51420e+04 -1.24102e+05 3.10028e+04 -9.30997e+04 Temperature Pressure (bar) Constr. rmsd 3.03644e+02 8.31661e+01 1.92440e-04 DD step 181424999 load imb.: force 24.2% Step Time Lambda 181425000 3628500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88273e+03 1.19313e+04 1.96789e+01 5.23095e+01 -8.89504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37807e+04 -1.48994e+04 -1.22744e+05 3.03870e+04 -9.23574e+04 Temperature Pressure (bar) Constr. rmsd 2.97614e+02 -3.92244e+01 1.90773e-04 DD step 181429999 load imb.: force 21.3% Step Time Lambda 181430000 3628600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10181e+03 1.18184e+04 1.88253e+01 6.69306e+01 -8.93485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36555e+04 -1.50629e+04 -1.23061e+05 3.05154e+04 -9.25454e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 -3.65362e+01 2.04205e-04 DD step 181434999 load imb.: force 22.3% Step Time Lambda 181435000 3628700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07166e+03 1.19686e+04 2.10963e+01 5.40875e+01 -8.93584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39850e+04 -1.50823e+04 -1.23310e+05 3.04134e+04 -9.28968e+04 Temperature Pressure (bar) Constr. rmsd 2.97873e+02 3.31013e+00 2.11375e-04 DD step 181439999 load imb.: force 20.5% Step Time Lambda 181440000 3628800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16702e+03 1.18351e+04 7.46960e+00 4.96645e+01 -8.95808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35623e+04 -1.49613e+04 -1.23045e+05 3.09682e+04 -9.20770e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 -5.69107e+01 1.98294e-04 DD step 181444999 load imb.: force 22.4% Step Time Lambda 181445000 3628900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09418e+03 1.18841e+04 1.64087e+01 5.03372e+01 -8.96145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45414e+04 -1.51221e+04 -1.24233e+05 3.04887e+04 -9.37443e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 4.13917e+00 1.94373e-04 DD step 181449999 load imb.: force 20.2% Step Time Lambda 181450000 3629000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15504e+03 1.20350e+04 1.06143e+01 7.38071e+01 -8.95454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38919e+04 -1.51003e+04 -1.23263e+05 3.08930e+04 -9.23702e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 -4.95585e+01 2.03485e-04 DD step 181454999 load imb.: force 18.4% Step Time Lambda 181455000 3629100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01554e+03 1.19207e+04 2.00452e+01 7.39987e+01 -8.95786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38101e+04 -1.49885e+04 -1.23347e+05 3.05757e+04 -9.27713e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 -1.38936e+01 1.84387e-04 DD step 181459999 load imb.: force 21.4% Step Time Lambda 181460000 3629200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04635e+03 1.18058e+04 3.32905e+01 6.62045e+01 -8.93763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42583e+04 -1.50550e+04 -1.23738e+05 3.07380e+04 -9.30000e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -3.07938e+01 1.94798e-04 DD step 181464999 load imb.: force 23.1% Step Time Lambda 181465000 3629300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17557e+03 1.19258e+04 2.61766e+01 7.60853e+01 -8.93117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43732e+04 -1.50858e+04 -1.23567e+05 3.08314e+04 -9.27357e+04 Temperature Pressure (bar) Constr. rmsd 3.01966e+02 7.83971e+01 1.87830e-04 DD step 181469999 load imb.: force 21.7% Step Time Lambda 181470000 3629400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20999e+03 1.18697e+04 1.81872e+01 6.34902e+01 -8.98723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34894e+04 -1.50009e+04 -1.23201e+05 3.12109e+04 -9.19903e+04 Temperature Pressure (bar) Constr. rmsd 3.05683e+02 -5.25067e+01 1.93494e-04 DD step 181474999 load imb.: force 20.2% Step Time Lambda 181475000 3629500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13678e+03 1.19961e+04 2.04125e+01 5.27725e+01 -8.96093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40205e+04 -1.50459e+04 -1.23470e+05 3.11955e+04 -9.22741e+04 Temperature Pressure (bar) Constr. rmsd 3.05532e+02 1.10654e+01 2.04987e-04 DD step 181479999 load imb.: force 19.6% Step Time Lambda 181480000 3629600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11679e+03 1.20651e+04 1.18776e+01 5.90271e+01 -8.98939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45046e+04 -1.51722e+04 -1.24318e+05 3.05791e+04 -9.37387e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 5.82894e+01 1.98261e-04 DD step 181484999 load imb.: force 20.0% Step Time Lambda 181485000 3629700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06078e+03 1.20322e+04 7.80561e+00 5.12988e+01 -8.97627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39655e+04 -1.51735e+04 -1.23750e+05 3.02698e+04 -9.34799e+04 Temperature Pressure (bar) Constr. rmsd 2.96466e+02 -3.80558e+01 1.95796e-04 DD step 181489999 load imb.: force 20.5% Step Time Lambda 181490000 3629800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92423e+03 1.21430e+04 1.99126e+01 4.89540e+01 -8.91048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41149e+04 -1.50321e+04 -1.23116e+05 3.07019e+04 -9.24138e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 1.62304e+01 2.03092e-04 DD step 181494999 load imb.: force 22.4% Step Time Lambda 181495000 3629900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92176e+03 1.18579e+04 1.41810e+01 7.72086e+01 -8.94576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34502e+04 -1.50111e+04 -1.23048e+05 2.99765e+04 -9.30714e+04 Temperature Pressure (bar) Constr. rmsd 2.93593e+02 3.12184e+01 1.86379e-04 DD step 181499999 load imb.: force 22.4% Step Time Lambda 181500000 3630000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99412e+03 1.15804e+04 2.18710e+01 6.74203e+01 -8.98430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33091e+04 -1.47973e+04 -1.23285e+05 3.05978e+04 -9.26877e+04 Temperature Pressure (bar) Constr. rmsd 2.99678e+02 -2.65045e+01 1.94259e-04 DD step 181504999 load imb.: force 20.8% Step Time Lambda 181505000 3630100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01588e+03 1.20158e+04 2.63495e+01 6.34040e+01 -8.93766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42041e+04 -1.51035e+04 -1.23563e+05 3.10030e+04 -9.25596e+04 Temperature Pressure (bar) Constr. rmsd 3.03647e+02 7.54393e+01 1.96404e-04 DD step 181509999 load imb.: force 22.3% Step Time Lambda 181510000 3630200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15049e+03 1.17957e+04 1.82383e+01 6.00818e+01 -8.94136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35690e+04 -1.49565e+04 -1.22915e+05 3.06301e+04 -9.22846e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 8.04988e+01 1.96821e-04 DD step 181514999 load imb.: force 23.6% Step Time Lambda 181515000 3630300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18471e+03 1.17378e+04 1.68818e+01 6.31290e+01 -8.93372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37605e+04 -1.48693e+04 -1.22964e+05 3.08801e+04 -9.20844e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 4.01148e+01 1.98324e-04 DD step 181519999 load imb.: force 23.2% Step Time Lambda 181520000 3630400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01414e+03 1.20023e+04 2.06607e+01 4.30730e+01 -8.95806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41953e+04 -1.50945e+04 -1.23790e+05 2.99942e+04 -9.37961e+04 Temperature Pressure (bar) Constr. rmsd 2.93766e+02 1.11578e+01 1.96300e-04 DD step 181524999 load imb.: force 21.1% Step Time Lambda 181525000 3630500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22446e+03 1.18590e+04 1.56515e+01 5.92546e+01 -8.92603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36258e+04 -1.49857e+04 -1.22713e+05 3.05164e+04 -9.21971e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 -3.95070e+01 1.95726e-04 DD step 181529999 load imb.: force 26.2% Step Time Lambda 181530000 3630600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05422e+03 1.20316e+04 1.71472e+01 5.73339e+01 -8.88142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39855e+04 -1.50455e+04 -1.22685e+05 3.08195e+04 -9.18654e+04 Temperature Pressure (bar) Constr. rmsd 3.01850e+02 7.08628e+01 2.02068e-04 DD step 181534999 load imb.: force 22.6% Step Time Lambda 181535000 3630700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15532e+03 1.18460e+04 1.64497e+01 4.97788e+01 -8.95478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44052e+04 -1.50487e+04 -1.23934e+05 3.06430e+04 -9.32912e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 -4.50451e+01 1.86215e-04 DD step 181539999 load imb.: force 21.3% Step Time Lambda 181540000 3630800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00758e+03 1.16835e+04 1.06134e+01 4.37361e+01 -8.91520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36196e+04 -1.49619e+04 -1.22988e+05 3.04936e+04 -9.24944e+04 Temperature Pressure (bar) Constr. rmsd 2.98658e+02 -1.15422e+01 1.90336e-04 DD step 181544999 load imb.: force 21.4% Step Time Lambda 181545000 3630900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15931e+03 1.17831e+04 8.12920e+00 6.82364e+01 -8.92686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38602e+04 -1.51145e+04 -1.23225e+05 3.03858e+04 -9.28388e+04 Temperature Pressure (bar) Constr. rmsd 2.97602e+02 -5.11398e+01 1.89985e-04 DD step 181549999 load imb.: force 19.8% Step Time Lambda 181550000 3631000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81106e+03 1.18202e+04 1.29873e+01 6.65728e+01 -8.93736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36942e+04 -1.49073e+04 -1.23264e+05 3.10761e+04 -9.21881e+04 Temperature Pressure (bar) Constr. rmsd 3.04363e+02 -1.01956e+02 2.04229e-04 Writing checkpoint, step 181551780 at Tue Apr 7 21:22:38 2015 DD step 181554999 load imb.: force 20.9% Step Time Lambda 181555000 3631100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24557e+03 1.20261e+04 1.86037e+01 4.91639e+01 -8.93201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42290e+04 -1.51013e+04 -1.23311e+05 3.05451e+04 -9.27659e+04 Temperature Pressure (bar) Constr. rmsd 2.99162e+02 4.83904e+01 2.05424e-04 DD step 181559999 load imb.: force 24.0% Step Time Lambda 181560000 3631200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16099e+03 1.19581e+04 1.67338e+01 5.88301e+01 -8.95024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45047e+04 -1.52266e+04 -1.24039e+05 3.07650e+04 -9.32740e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 3.35165e+01 2.03306e-04 DD step 181564999 load imb.: force 22.2% Step Time Lambda 181565000 3631300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92303e+03 1.17358e+04 2.55537e+01 5.36225e+01 -8.93131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30086e+04 -1.49558e+04 -1.22540e+05 3.03645e+04 -9.21750e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 -4.24743e+01 1.85980e-04 DD step 181569999 load imb.: force 21.7% Step Time Lambda 181570000 3631400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99586e+03 1.19364e+04 2.94992e+01 7.93925e+01 -8.87751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42147e+04 -1.50373e+04 -1.22986e+05 3.02757e+04 -9.27104e+04 Temperature Pressure (bar) Constr. rmsd 2.96523e+02 3.87409e+00 1.87791e-04 DD step 181574999 load imb.: force 22.4% Step Time Lambda 181575000 3631500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96904e+03 1.19691e+04 1.38256e+01 4.68347e+01 -8.92355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41260e+04 -1.50431e+04 -1.23406e+05 3.10908e+04 -9.23150e+04 Temperature Pressure (bar) Constr. rmsd 3.04507e+02 4.31439e+01 1.84980e-04 DD step 181579999 load imb.: force 24.2% Step Time Lambda 181580000 3631600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05423e+03 1.19089e+04 2.20991e+01 7.18685e+01 -8.97710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34797e+04 -1.50662e+04 -1.23260e+05 3.05656e+04 -9.26942e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 -8.06012e+01 1.89647e-04 DD step 181584999 load imb.: force 24.3% Step Time Lambda 181585000 3631700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07156e+03 1.16687e+04 2.95262e+01 7.76807e+01 -8.97895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27470e+04 -1.48993e+04 -1.22588e+05 3.05011e+04 -9.20872e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 4.91274e+01 1.96402e-04 DD step 181589999 load imb.: force 23.1% Step Time Lambda 181590000 3631800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10025e+03 1.20496e+04 1.12147e+01 4.93503e+01 -8.95221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39359e+04 -1.51463e+04 -1.23394e+05 3.12140e+04 -9.21799e+04 Temperature Pressure (bar) Constr. rmsd 3.05714e+02 -1.60872e+01 1.99227e-04 DD step 181594999 load imb.: force 22.3% Step Time Lambda 181595000 3631900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00280e+03 1.19052e+04 9.49679e+00 5.71513e+01 -8.92198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38183e+04 -1.48269e+04 -1.22890e+05 3.07608e+04 -9.21296e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 1.11734e+01 2.04804e-04 DD step 181599999 load imb.: force 20.9% Step Time Lambda 181600000 3632000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04719e+03 1.18483e+04 1.20320e+01 5.41038e+01 -8.95882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41370e+04 -1.49936e+04 -1.23757e+05 3.05221e+04 -9.32350e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 -1.98364e+01 1.90097e-04 DD step 181604999 load imb.: force 26.6% Step Time Lambda 181605000 3632100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06483e+03 1.18772e+04 9.23041e+00 5.21750e+01 -8.93285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37222e+04 -1.50227e+04 -1.23070e+05 3.04686e+04 -9.26014e+04 Temperature Pressure (bar) Constr. rmsd 2.98412e+02 5.22114e+00 1.98404e-04 DD step 181609999 load imb.: force 25.5% Step Time Lambda 181610000 3632200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92558e+03 1.20518e+04 2.86645e+01 6.41349e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41146e+04 -1.50665e+04 -1.23486e+05 3.06620e+04 -9.28237e+04 Temperature Pressure (bar) Constr. rmsd 3.00307e+02 3.63875e+01 1.95358e-04 DD step 181614999 load imb.: force 22.0% Step Time Lambda 181615000 3632300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03397e+03 1.15850e+04 1.53859e+01 6.54545e+01 -8.90200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30630e+04 -1.49357e+04 -1.22319e+05 3.05581e+04 -9.17608e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 6.45485e+01 1.87591e-04 DD step 181619999 load imb.: force 21.9% Step Time Lambda 181620000 3632400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21363e+03 1.15792e+04 1.74907e+01 4.33225e+01 -8.96191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40194e+04 -1.49896e+04 -1.23774e+05 3.10648e+04 -9.27096e+04 Temperature Pressure (bar) Constr. rmsd 3.04252e+02 9.58288e+01 1.96361e-04 DD step 181624999 load imb.: force 21.8% Step Time Lambda 181625000 3632500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89834e+03 1.17352e+04 8.36606e+00 5.56843e+01 -8.89059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32107e+04 -1.48918e+04 -1.22311e+05 3.08622e+04 -9.14487e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 3.10354e+01 2.03201e-04 DD step 181629999 load imb.: force 22.1% Step Time Lambda 181630000 3632600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96748e+03 1.17971e+04 1.56540e+01 6.30996e+01 -8.92281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37863e+04 -1.49053e+04 -1.23076e+05 3.10172e+04 -9.20591e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 2.52675e+01 1.91209e-04 DD step 181634999 load imb.: force 23.6% Step Time Lambda 181635000 3632700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79984e+03 1.17695e+04 1.18702e+01 7.20384e+01 -8.93068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36026e+04 -1.49047e+04 -1.23161e+05 3.13290e+04 -9.18318e+04 Temperature Pressure (bar) Constr. rmsd 3.06840e+02 -3.62051e+01 2.04150e-04 DD step 181639999 load imb.: force 25.3% Step Time Lambda 181640000 3632800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92748e+03 1.20400e+04 1.00142e+01 4.81812e+01 -8.94770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41794e+04 -1.51852e+04 -1.23816e+05 3.05233e+04 -9.32925e+04 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 -5.17811e+01 1.91597e-04 DD step 181644999 load imb.: force 19.3% Step Time Lambda 181645000 3632900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12989e+03 1.17594e+04 1.51853e+01 9.37614e+01 -8.93637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39586e+04 -1.50322e+04 -1.23356e+05 3.07309e+04 -9.26255e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 1.44788e+02 1.93265e-04 DD step 181649999 load imb.: force 22.1% Step Time Lambda 181650000 3633000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94209e+03 1.16737e+04 1.00169e+01 6.19151e+01 -8.90008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.49131e+04 -1.23193e+05 3.09503e+04 -9.22424e+04 Temperature Pressure (bar) Constr. rmsd 3.03131e+02 -1.11098e+02 2.00211e-04 DD step 181654999 load imb.: force 21.5% Step Time Lambda 181655000 3633100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97601e+03 1.19779e+04 2.53464e+01 4.58085e+01 -8.89374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39273e+04 -1.51485e+04 -1.22988e+05 3.03330e+04 -9.26551e+04 Temperature Pressure (bar) Constr. rmsd 2.97085e+02 -6.08798e-01 1.92157e-04 DD step 181659999 load imb.: force 21.0% Step Time Lambda 181660000 3633200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84532e+03 1.20991e+04 1.77891e+01 5.23037e+01 -8.92388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42354e+04 -1.51177e+04 -1.23577e+05 3.04770e+04 -9.31003e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 -4.55997e+01 2.01413e-04 DD step 181664999 load imb.: force 23.5% Step Time Lambda 181665000 3633300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95963e+03 1.21124e+04 2.33222e+01 5.45423e+01 -8.94741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39357e+04 -1.50785e+04 -1.23338e+05 3.05780e+04 -9.27604e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 2.06820e+01 2.00120e-04 DD step 181669999 load imb.: force 20.8% Step Time Lambda 181670000 3633400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23612e+03 1.18844e+04 8.68074e+00 5.52827e+01 -8.91236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41434e+04 -1.49426e+04 -1.23025e+05 3.08926e+04 -9.21325e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 2.66484e+01 1.83781e-04 DD step 181674999 load imb.: force 21.6% Step Time Lambda 181675000 3633500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95321e+03 1.18421e+04 2.11178e+01 5.28633e+01 -8.95830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37380e+04 -1.48393e+04 -1.23291e+05 3.06826e+04 -9.26084e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 1.00616e+01 1.97300e-04 DD step 181679999 load imb.: force 21.5% Step Time Lambda 181680000 3633600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06266e+03 1.16737e+04 1.43493e+01 4.41932e+01 -8.86127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39727e+04 -1.49170e+04 -1.22708e+05 3.11056e+04 -9.16019e+04 Temperature Pressure (bar) Constr. rmsd 3.04652e+02 7.09300e+01 2.03761e-04 DD step 181684999 load imb.: force 20.1% Step Time Lambda 181685000 3633700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08700e+03 1.21086e+04 1.35308e+01 6.05660e+01 -8.94132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43500e+04 -1.51075e+04 -1.23601e+05 3.10849e+04 -9.25162e+04 Temperature Pressure (bar) Constr. rmsd 3.04449e+02 2.88327e+01 2.01030e-04 DD step 181689999 load imb.: force 20.3% Step Time Lambda 181690000 3633800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98454e+03 1.20069e+04 2.00243e+01 6.75636e+01 -8.83743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45212e+04 -1.51075e+04 -1.22924e+05 3.07153e+04 -9.22087e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -3.30145e+01 1.96152e-04 DD step 181694999 load imb.: force 23.1% Step Time Lambda 181695000 3633900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16287e+03 1.18450e+04 1.49008e+01 4.51319e+01 -8.91614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32375e+04 -1.50256e+04 -1.22357e+05 3.03642e+04 -9.19924e+04 Temperature Pressure (bar) Constr. rmsd 2.97390e+02 1.98788e+01 1.96230e-04 DD step 181699999 load imb.: force 22.0% Step Time Lambda 181700000 3634000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94066e+03 1.19162e+04 1.89892e+01 5.69644e+01 -8.90925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35467e+04 -1.49839e+04 -1.22690e+05 3.05610e+04 -9.21292e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 -2.39087e+00 1.97389e-04 DD step 181704999 load imb.: force 21.8% Step Time Lambda 181705000 3634100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99065e+03 1.17362e+04 3.72329e+01 4.08471e+01 -8.92051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38468e+04 -1.49785e+04 -1.23225e+05 3.12954e+04 -9.19300e+04 Temperature Pressure (bar) Constr. rmsd 3.06511e+02 -2.65754e+00 1.97491e-04 DD step 181709999 load imb.: force 22.6% Step Time Lambda 181710000 3634200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04181e+03 1.19868e+04 1.11394e+01 6.82040e+01 -8.93838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39616e+04 -1.50015e+04 -1.23239e+05 3.07180e+04 -9.25210e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 6.31148e+01 1.99718e-04 DD step 181714999 load imb.: force 21.7% Step Time Lambda 181715000 3634300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04277e+03 1.18173e+04 1.47046e+01 6.60437e+01 -8.97154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34779e+04 -1.50641e+04 -1.23317e+05 3.05782e+04 -9.27384e+04 Temperature Pressure (bar) Constr. rmsd 2.99487e+02 -2.59980e+00 1.87427e-04 DD step 181719999 load imb.: force 20.5% Step Time Lambda 181720000 3634400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98173e+03 1.18676e+04 1.62729e+01 7.70288e+01 -8.94375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39876e+04 -1.49586e+04 -1.23441e+05 3.11851e+04 -9.22560e+04 Temperature Pressure (bar) Constr. rmsd 3.05430e+02 1.72639e+01 1.93010e-04 DD step 181724999 load imb.: force 23.9% Step Time Lambda 181725000 3634500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04478e+03 1.18287e+04 1.45417e+01 5.68909e+01 -8.92800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.50379e+04 -1.23360e+05 3.12939e+04 -9.20658e+04 Temperature Pressure (bar) Constr. rmsd 3.06496e+02 3.66166e+01 2.05931e-04 DD step 181729999 load imb.: force 20.3% Step Time Lambda 181730000 3634600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13683e+03 1.19680e+04 8.60564e+00 7.33785e+01 -8.95459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41502e+04 -1.50571e+04 -1.23566e+05 3.06770e+04 -9.28893e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 -1.98593e+01 1.92422e-04 DD step 181734999 load imb.: force 23.9% Step Time Lambda 181735000 3634700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02925e+03 1.17493e+04 1.00029e+01 5.92138e+01 -8.92766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34942e+04 -1.50041e+04 -1.22927e+05 3.06842e+04 -9.22429e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 -1.29755e+02 1.99111e-04 DD step 181739999 load imb.: force 20.9% Step Time Lambda 181740000 3634800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85542e+03 1.19260e+04 9.22762e+00 5.28019e+01 -8.94763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35779e+04 -1.48942e+04 -1.23105e+05 3.07402e+04 -9.23647e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 -2.87836e+01 2.05386e-04 DD step 181744999 load imb.: force 20.6% Step Time Lambda 181745000 3634900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79799e+03 1.21141e+04 9.83018e+00 5.71244e+01 -8.89796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38895e+04 -1.50129e+04 -1.22903e+05 3.10236e+04 -9.18793e+04 Temperature Pressure (bar) Constr. rmsd 3.03848e+02 -3.86676e+01 2.10001e-04 DD step 181749999 load imb.: force 22.7% Step Time Lambda 181750000 3635000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98915e+03 1.17935e+04 7.97089e+00 6.62980e+01 -8.90508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33844e+04 -1.49059e+04 -1.22484e+05 3.04588e+04 -9.20254e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 -3.24293e+01 2.01196e-04 DD step 181754999 load imb.: force 21.0% Step Time Lambda 181755000 3635100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11549e+03 1.18396e+04 2.11024e+01 5.37060e+01 -8.89168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43090e+04 -1.50682e+04 -1.23264e+05 3.06730e+04 -9.25910e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 3.57500e+01 1.97249e-04 DD step 181759999 load imb.: force 22.0% Step Time Lambda 181760000 3635200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14199e+03 1.18868e+04 1.21371e+01 7.30121e+01 -8.95233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35683e+04 -1.49341e+04 -1.22912e+05 3.07685e+04 -9.21431e+04 Temperature Pressure (bar) Constr. rmsd 3.01350e+02 -1.36644e+02 2.17048e-04 DD step 181764999 load imb.: force 23.2% Step Time Lambda 181765000 3635300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01171e+03 1.19598e+04 1.46099e+01 6.98931e+01 -8.90114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40593e+04 -1.50178e+04 -1.23032e+05 3.04658e+04 -9.25666e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 -5.93365e+01 1.96749e-04 DD step 181769999 load imb.: force 23.3% Step Time Lambda 181770000 3635400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14071e+03 1.19589e+04 1.60974e+01 6.25581e+01 -8.90046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40731e+04 -1.49652e+04 -1.22865e+05 3.04120e+04 -9.24526e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 2.32723e+01 2.06034e-04 DD step 181774999 load imb.: force 19.2% Step Time Lambda 181775000 3635500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12282e+03 1.19223e+04 2.40773e+01 7.34359e+01 -8.91992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40176e+04 -1.51575e+04 -1.23232e+05 3.05934e+04 -9.26383e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -8.39188e+00 1.94590e-04 DD step 181779999 load imb.: force 23.9% Step Time Lambda 181780000 3635600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34357e+03 1.20492e+04 1.98949e+01 5.36247e+01 -8.90637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40715e+04 -1.52878e+04 -1.22957e+05 3.06628e+04 -9.22939e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -5.15325e+01 2.02144e-04 DD step 181784999 load imb.: force 20.7% Step Time Lambda 181785000 3635700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00097e+03 1.20644e+04 1.38667e+01 9.24009e+01 -8.91837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50499e+04 -1.50740e+04 -1.24136e+05 3.05996e+04 -9.35364e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 4.23741e+01 2.11803e-04 DD step 181789999 load imb.: force 20.6% Step Time Lambda 181790000 3635800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11150e+03 1.19179e+04 1.80979e+01 3.41741e+01 -8.96606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.51508e+04 -1.23741e+05 3.05878e+04 -9.31534e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 6.70545e+01 2.03266e-04 DD step 181794999 load imb.: force 24.5% Step Time Lambda 181795000 3635900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88831e+03 1.17183e+04 3.02188e+01 3.45094e+01 -8.92523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36153e+04 -1.49186e+04 -1.23115e+05 3.02456e+04 -9.28692e+04 Temperature Pressure (bar) Constr. rmsd 2.96229e+02 -1.07733e+01 1.83891e-04 DD step 181799999 load imb.: force 19.8% Step Time Lambda 181800000 3636000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01942e+03 1.18455e+04 1.86409e+01 6.25695e+01 -8.91538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42483e+04 -1.50545e+04 -1.23510e+05 3.06156e+04 -9.28948e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 -4.18258e+01 2.06868e-04 DD step 181804999 load imb.: force 22.0% Step Time Lambda 181805000 3636100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08251e+03 1.18715e+04 2.56191e+01 7.77171e+01 -8.93913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41405e+04 -1.50543e+04 -1.23529e+05 3.09535e+04 -9.25753e+04 Temperature Pressure (bar) Constr. rmsd 3.03162e+02 -6.21094e+01 1.89630e-04 DD step 181809999 load imb.: force 19.7% Step Time Lambda 181810000 3636200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12643e+03 1.18221e+04 2.04103e+01 5.77903e+01 -8.89927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39021e+04 -1.50350e+04 -1.22903e+05 3.03349e+04 -9.25683e+04 Temperature Pressure (bar) Constr. rmsd 2.97103e+02 -2.16988e+01 1.93187e-04 DD step 181814999 load imb.: force 20.9% Step Time Lambda 181815000 3636300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18309e+03 1.18004e+04 1.19251e+01 6.25290e+01 -8.89955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40941e+04 -1.49878e+04 -1.23019e+05 3.09066e+04 -9.21128e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 2.85862e+01 1.95906e-04 DD step 181819999 load imb.: force 22.6% Step Time Lambda 181820000 3636400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26963e+03 1.20695e+04 1.42705e+01 6.54456e+01 -8.95230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39407e+04 -1.49947e+04 -1.23040e+05 3.05149e+04 -9.25246e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 -1.38589e+02 1.92331e-04 DD step 181824999 load imb.: force 26.9% Step Time Lambda 181825000 3636500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92148e+03 1.20283e+04 2.50054e+01 5.35000e+01 -8.93015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.50581e+04 -1.23786e+05 3.09363e+04 -9.28497e+04 Temperature Pressure (bar) Constr. rmsd 3.02994e+02 -1.31768e+02 2.09226e-04 DD step 181829999 load imb.: force 22.1% Step Time Lambda 181830000 3636600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08687e+03 1.18853e+04 1.43759e+01 8.25634e+01 -8.94834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36219e+04 -1.49095e+04 -1.22946e+05 3.04402e+04 -9.25055e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 8.76238e+01 1.86618e-04 DD step 181834999 load imb.: force 19.9% Step Time Lambda 181835000 3636700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06654e+03 1.17973e+04 1.12574e+01 4.70343e+01 -8.95584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34324e+04 -1.49816e+04 -1.23050e+05 3.02948e+04 -9.27555e+04 Temperature Pressure (bar) Constr. rmsd 2.96711e+02 -1.67843e+00 1.98092e-04 DD step 181839999 load imb.: force 22.0% Step Time Lambda 181840000 3636800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06813e+03 1.20566e+04 1.31287e+01 6.04979e+01 -8.89414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44415e+04 -1.50326e+04 -1.23217e+05 3.08973e+04 -9.23199e+04 Temperature Pressure (bar) Constr. rmsd 3.02611e+02 -8.54687e+01 1.89334e-04 DD step 181844999 load imb.: force 21.1% Step Time Lambda 181845000 3636900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22901e+03 1.19452e+04 2.34222e+01 7.09506e+01 -8.93708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46314e+04 -1.51615e+04 -1.23895e+05 3.08823e+04 -9.30128e+04 Temperature Pressure (bar) Constr. rmsd 3.02465e+02 5.97313e+01 2.08253e-04 DD step 181849999 load imb.: force 22.1% Step Time Lambda 181850000 3637000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90470e+03 1.21851e+04 1.68786e+01 6.99135e+01 -8.93614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35033e+04 -1.50994e+04 -1.22788e+05 3.06558e+04 -9.21318e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 -6.63934e+01 1.92383e-04 DD step 181854999 load imb.: force 17.4% Step Time Lambda 181855000 3637100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07843e+03 1.21361e+04 9.85535e+00 6.52967e+01 -8.90439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40957e+04 -1.51881e+04 -1.23038e+05 3.04955e+04 -9.25426e+04 Temperature Pressure (bar) Constr. rmsd 2.98676e+02 -1.46949e+01 1.93478e-04 DD step 181859999 load imb.: force 27.2% Step Time Lambda 181860000 3637200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07949e+03 1.20528e+04 1.47290e+01 3.01524e+01 -8.98352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43326e+04 -1.51190e+04 -1.24110e+05 3.12093e+04 -9.29004e+04 Temperature Pressure (bar) Constr. rmsd 3.05668e+02 9.32917e+00 2.00789e-04 DD step 181864999 load imb.: force 20.4% Step Time Lambda 181865000 3637300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05554e+03 1.18701e+04 2.07803e+01 4.46683e+01 -8.91457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36603e+04 -1.50757e+04 -1.22891e+05 3.08234e+04 -9.20673e+04 Temperature Pressure (bar) Constr. rmsd 3.01888e+02 -7.81470e+01 2.07646e-04 DD step 181869999 load imb.: force 21.0% Step Time Lambda 181870000 3637400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97297e+03 1.20150e+04 1.37651e+01 5.41164e+01 -8.90868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.51191e+04 -1.23406e+05 3.05894e+04 -9.28168e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 4.10480e+01 2.01272e-04 DD step 181874999 load imb.: force 22.1% Step Time Lambda 181875000 3637500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22254e+03 1.19536e+04 1.98284e+01 6.36627e+01 -8.90989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41423e+04 -1.51304e+04 -1.23112e+05 3.09463e+04 -9.21657e+04 Temperature Pressure (bar) Constr. rmsd 3.03092e+02 5.64574e+01 1.96541e-04 DD step 181879999 load imb.: force 19.7% Step Time Lambda 181880000 3637600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22653e+03 1.17088e+04 3.02975e+01 4.59574e+01 -8.91972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37256e+04 -1.49492e+04 -1.22860e+05 3.04560e+04 -9.24045e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 1.45164e-01 1.93066e-04 DD step 181884999 load imb.: force 19.7% Step Time Lambda 181885000 3637700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00326e+03 1.20001e+04 2.36462e+01 4.50479e+01 -8.89435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39146e+04 -1.50536e+04 -1.22840e+05 3.07242e+04 -9.21155e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 9.12240e+01 1.98233e-04 DD step 181889999 load imb.: force 21.2% Step Time Lambda 181890000 3637800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06260e+03 1.18061e+04 2.89851e+01 6.89673e+01 -8.97313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39868e+04 -1.49442e+04 -1.23696e+05 3.06536e+04 -9.30420e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 3.80845e+01 1.94034e-04 DD step 181894999 load imb.: force 22.6% Step Time Lambda 181895000 3637900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92619e+03 1.18514e+04 1.28778e+01 6.41978e+01 -8.90543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39650e+04 -1.50551e+04 -1.23220e+05 3.04799e+04 -9.27399e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 1.13073e+01 1.83806e-04 DD step 181899999 load imb.: force 21.8% Step Time Lambda 181900000 3638000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02831e+03 1.18606e+04 9.59614e+00 6.47706e+01 -8.91943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45234e+04 -1.50844e+04 -1.23839e+05 3.04454e+04 -9.33934e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 -4.37849e+01 1.85699e-04 DD step 181904999 load imb.: force 22.3% Step Time Lambda 181905000 3638100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84243e+03 1.18841e+04 7.97802e+00 4.76936e+01 -8.92130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36735e+04 -1.48638e+04 -1.22968e+05 3.05640e+04 -9.24042e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 8.86264e+00 1.94781e-04 DD step 181909999 load imb.: force 22.5% Step Time Lambda 181910000 3638200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81298e+03 1.18760e+04 1.66114e+01 5.61826e+01 -8.90170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38256e+04 -1.49342e+04 -1.23015e+05 3.06395e+04 -9.23755e+04 Temperature Pressure (bar) Constr. rmsd 3.00086e+02 -4.42460e+00 2.07845e-04 DD step 181914999 load imb.: force 24.4% Step Time Lambda 181915000 3638300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21214e+03 1.19604e+04 1.48806e+01 6.13563e+01 -8.95576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45958e+04 -1.50682e+04 -1.23973e+05 3.07447e+04 -9.32280e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 2.62489e+00 1.93967e-04 DD step 181919999 load imb.: force 23.1% Step Time Lambda 181920000 3638400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90381e+03 1.18712e+04 1.47555e+01 7.69954e+01 -8.92849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39501e+04 -1.49361e+04 -1.23304e+05 3.06703e+04 -9.26341e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 9.94711e+00 1.99153e-04 DD step 181924999 load imb.: force 22.0% Step Time Lambda 181925000 3638500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09523e+03 1.18762e+04 1.96504e+01 6.46377e+01 -8.91035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.50570e+04 -1.23297e+05 3.07437e+04 -9.25536e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 8.08354e+01 1.98084e-04 DD step 181929999 load imb.: force 22.4% Step Time Lambda 181930000 3638600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07191e+03 1.22200e+04 1.90155e+01 6.09862e+01 -8.90360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48061e+04 -1.50599e+04 -1.23530e+05 3.03742e+04 -9.31558e+04 Temperature Pressure (bar) Constr. rmsd 2.97488e+02 1.38079e+02 1.95105e-04 DD step 181934999 load imb.: force 22.0% Step Time Lambda 181935000 3638700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24660e+03 1.18325e+04 2.30279e+01 5.80523e+01 -9.00794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35111e+04 -1.49836e+04 -1.23414e+05 3.06556e+04 -9.27582e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 -7.73375e+01 2.03506e-04 DD step 181939999 load imb.: force 22.1% Step Time Lambda 181940000 3638800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10809e+03 1.17278e+04 1.10796e+01 6.07436e+01 -8.87208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38598e+04 -1.49944e+04 -1.22667e+05 3.05079e+04 -9.21594e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 -1.55121e+01 1.90881e-04 DD step 181944999 load imb.: force 21.6% Step Time Lambda 181945000 3638900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03895e+03 1.21951e+04 1.67657e+01 6.24630e+01 -8.83981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.52434e+04 -1.23217e+05 3.04042e+04 -9.28132e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 2.46696e+01 2.05458e-04 DD step 181949999 load imb.: force 22.8% Step Time Lambda 181950000 3639000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10677e+03 1.20232e+04 1.97880e+01 7.88294e+01 -8.89851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40925e+04 -1.50945e+04 -1.22944e+05 3.07531e+04 -9.21905e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 -1.59829e+01 1.94544e-04 DD step 181954999 load imb.: force 23.4% Step Time Lambda 181955000 3639100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20241e+03 1.19412e+04 2.91753e+01 5.69634e+01 -8.92014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35810e+04 -1.51564e+04 -1.22709e+05 3.08719e+04 -9.18371e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 5.55184e+01 1.90780e-04 DD step 181959999 load imb.: force 20.3% Step Time Lambda 181960000 3639200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05292e+03 1.20559e+04 2.34167e+01 5.88168e+01 -8.87073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47087e+04 -1.50883e+04 -1.23313e+05 3.10281e+04 -9.22852e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 2.37636e+01 2.00934e-04 DD step 181964999 load imb.: force 22.5% Step Time Lambda 181965000 3639300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13802e+03 1.21234e+04 5.44458e+00 4.17447e+01 -8.91640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38530e+04 -1.50760e+04 -1.22784e+05 3.06475e+04 -9.21369e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -6.81493e+01 1.93682e-04 DD step 181969999 load imb.: force 22.8% Step Time Lambda 181970000 3639400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20838e+03 1.18379e+04 1.41671e+01 4.95597e+01 -8.92873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37368e+04 -1.51107e+04 -1.23025e+05 3.05536e+04 -9.24714e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 -5.68474e+01 2.03720e-04 DD step 181974999 load imb.: force 20.5% Step Time Lambda 181975000 3639500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23348e+03 1.16074e+04 1.93163e+01 6.01641e+01 -8.96624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33773e+04 -1.49391e+04 -1.23058e+05 3.06439e+04 -9.24145e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -5.42106e+01 1.93140e-04 DD step 181979999 load imb.: force 22.6% Step Time Lambda 181980000 3639600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02571e+03 1.15422e+04 1.30058e+01 6.96453e+01 -8.88592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40463e+04 -1.49806e+04 -1.23235e+05 3.05210e+04 -9.27145e+04 Temperature Pressure (bar) Constr. rmsd 2.98926e+02 -2.10937e+00 1.88066e-04 DD step 181984999 load imb.: force 25.8% Step Time Lambda 181985000 3639700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11219e+03 1.17475e+04 1.98967e+01 7.21238e+01 -8.93306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35485e+04 -1.48916e+04 -1.22819e+05 3.06341e+04 -9.21847e+04 Temperature Pressure (bar) Constr. rmsd 3.00034e+02 8.15983e+01 2.07446e-04 DD step 181989999 load imb.: force 21.7% Step Time Lambda 181990000 3639800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94838e+03 1.19593e+04 1.06910e+01 5.92701e+01 -8.95821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39521e+04 -1.50799e+04 -1.23636e+05 3.04571e+04 -9.31794e+04 Temperature Pressure (bar) Constr. rmsd 2.98300e+02 -1.72132e+01 2.09020e-04 DD step 181994999 load imb.: force 20.5% Step Time Lambda 181995000 3639900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12889e+03 1.19528e+04 7.29783e+00 9.62896e+01 -8.97244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39831e+04 -1.50569e+04 -1.23579e+05 3.08252e+04 -9.27538e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 -5.39853e+01 1.91779e-04 DD step 181999999 load imb.: force 22.4% Step Time Lambda 182000000 3640000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16346e+03 1.18961e+04 1.82262e+01 6.13706e+01 -8.92179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44939e+04 -1.50717e+04 -1.23644e+05 3.09287e+04 -9.27156e+04 Temperature Pressure (bar) Constr. rmsd 3.02919e+02 5.84028e+01 1.92447e-04 DD step 182004999 load imb.: force 22.0% Step Time Lambda 182005000 3640100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99505e+03 1.18308e+04 1.58759e+01 5.77670e+01 -8.87646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39225e+04 -1.49132e+04 -1.22701e+05 3.06622e+04 -9.20387e+04 Temperature Pressure (bar) Constr. rmsd 3.00309e+02 -1.08474e+01 2.03027e-04 Writing checkpoint, step 182009620 at Tue Apr 7 21:37:38 2015 DD step 182009999 load imb.: force 20.1% Step Time Lambda 182010000 3640200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91974e+03 1.17712e+04 1.87156e+01 4.32702e+01 -8.92425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41721e+04 -1.50053e+04 -1.23667e+05 3.09902e+04 -9.26769e+04 Temperature Pressure (bar) Constr. rmsd 3.03521e+02 3.27457e+01 1.96381e-04 DD step 182014999 load imb.: force 21.7% Step Time Lambda 182015000 3640300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98946e+03 1.20985e+04 1.86190e+01 7.46419e+01 -8.93011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.49835e+04 -1.23193e+05 3.04282e+04 -9.27653e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 6.00546e+01 2.05327e-04 DD step 182019999 load imb.: force 21.6% Step Time Lambda 182020000 3640400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06167e+03 1.18857e+04 9.71308e+00 4.87294e+01 -8.98195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39761e+04 -1.49478e+04 -1.23738e+05 3.09778e+04 -9.27599e+04 Temperature Pressure (bar) Constr. rmsd 3.03400e+02 -6.85237e+01 1.98714e-04 DD step 182024999 load imb.: force 22.6% Step Time Lambda 182025000 3640500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06242e+03 1.17691e+04 1.60205e+01 5.20416e+01 -8.91786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41173e+04 -1.50797e+04 -1.23476e+05 3.06869e+04 -9.27891e+04 Temperature Pressure (bar) Constr. rmsd 3.00551e+02 7.78243e+01 2.11898e-04 DD step 182029999 load imb.: force 18.8% Step Time Lambda 182030000 3640600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23666e+03 1.19180e+04 1.11522e+01 6.91004e+01 -8.93632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33866e+04 -1.51229e+04 -1.22638e+05 3.11569e+04 -9.14809e+04 Temperature Pressure (bar) Constr. rmsd 3.05155e+02 -3.60992e+01 2.00886e-04 DD step 182034999 load imb.: force 25.7% Step Time Lambda 182035000 3640700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88853e+03 1.19159e+04 2.41339e+01 5.10602e+01 -8.96145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37747e+04 -1.49271e+04 -1.23437e+05 3.08951e+04 -9.25417e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 3.55896e+01 1.93402e-04 DD step 182039999 load imb.: force 19.1% Step Time Lambda 182040000 3640800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04084e+03 1.19200e+04 2.10102e+01 6.10413e+01 -8.97218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40905e+04 -1.50261e+04 -1.23795e+05 3.05611e+04 -9.32344e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 9.16173e+01 1.98239e-04 DD step 182044999 load imb.: force 21.9% Step Time Lambda 182045000 3640900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94579e+03 1.17313e+04 2.00784e+01 5.83857e+01 -8.97102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36514e+04 -1.48763e+04 -1.23482e+05 3.07066e+04 -9.27758e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 -7.70467e+01 2.03023e-04 DD step 182049999 load imb.: force 20.1% Step Time Lambda 182050000 3641000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08880e+03 1.19406e+04 6.48228e+00 5.72556e+01 -8.90564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.50842e+04 -1.23573e+05 3.05835e+04 -9.29892e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 6.65247e+01 1.95621e-04 DD step 182054999 load imb.: force 20.5% Step Time Lambda 182055000 3641100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00905e+03 1.20387e+04 1.20086e+01 7.63460e+01 -8.96705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37430e+04 -1.49304e+04 -1.23208e+05 3.08287e+04 -9.23792e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 -9.85714e+01 1.98237e-04 DD step 182059999 load imb.: force 19.3% Step Time Lambda 182060000 3641200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01100e+03 1.17460e+04 2.56087e+01 5.16571e+01 -8.88341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40588e+04 -1.49838e+04 -1.23042e+05 3.05026e+04 -9.25398e+04 Temperature Pressure (bar) Constr. rmsd 2.98746e+02 3.21648e+01 1.88723e-04 DD step 182064999 load imb.: force 20.2% Step Time Lambda 182065000 3641300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77932e+03 1.19181e+04 8.98181e+00 5.58267e+01 -8.92090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35209e+04 -1.49563e+04 -1.22924e+05 3.04529e+04 -9.24710e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -5.40090e+01 1.92817e-04 DD step 182069999 load imb.: force 22.1% Step Time Lambda 182070000 3641400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21936e+03 1.19114e+04 9.68884e+00 3.90127e+01 -8.97000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33950e+04 -1.51149e+04 -1.23031e+05 3.09306e+04 -9.20999e+04 Temperature Pressure (bar) Constr. rmsd 3.02938e+02 -2.85067e+00 1.90785e-04 DD step 182074999 load imb.: force 19.4% Step Time Lambda 182075000 3641500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19574e+03 1.17279e+04 1.13030e+01 7.13404e+01 -8.93857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32585e+04 -1.49069e+04 -1.22545e+05 3.05242e+04 -9.20206e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 8.20944e+01 2.03674e-04 DD step 182079999 load imb.: force 23.5% Step Time Lambda 182080000 3641600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13839e+03 1.19827e+04 3.47323e+01 6.81858e+01 -8.89704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.51290e+04 -1.23041e+05 3.09791e+04 -9.20615e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 -5.45943e+01 2.08078e-04 DD step 182084999 load imb.: force 21.1% Step Time Lambda 182085000 3641700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27345e+03 1.18496e+04 1.26226e+01 5.20036e+01 -8.93054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35652e+04 -1.50583e+04 -1.22741e+05 3.05138e+04 -9.22273e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 1.92780e+01 2.02348e-04 DD step 182089999 load imb.: force 20.3% Step Time Lambda 182090000 3641800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02660e+03 1.20068e+04 2.25207e+01 7.56948e+01 -8.94759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36782e+04 -1.50315e+04 -1.23054e+05 3.10889e+04 -9.19651e+04 Temperature Pressure (bar) Constr. rmsd 3.04488e+02 4.78956e+01 1.97340e-04 DD step 182094999 load imb.: force 24.5% Step Time Lambda 182095000 3641900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15169e+03 1.20571e+04 2.83266e+01 7.95314e+01 -8.88902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.50779e+04 -1.23050e+05 3.08427e+04 -9.22075e+04 Temperature Pressure (bar) Constr. rmsd 3.02076e+02 9.99057e+00 1.90140e-04 DD step 182099999 load imb.: force 21.7% Step Time Lambda 182100000 3642000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11944e+03 1.19476e+04 4.52528e+01 5.27032e+01 -8.98663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36771e+04 -1.50764e+04 -1.23455e+05 3.11116e+04 -9.23433e+04 Temperature Pressure (bar) Constr. rmsd 3.04710e+02 2.41541e+01 1.91236e-04 DD step 182104999 load imb.: force 21.0% Step Time Lambda 182105000 3642100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72068e+03 1.17553e+04 2.12985e+01 6.36693e+01 -8.95986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34201e+04 -1.48907e+04 -1.23348e+05 3.05151e+04 -9.28334e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 -2.01482e+01 1.94732e-04 DD step 182109999 load imb.: force 23.2% Step Time Lambda 182110000 3642200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07319e+03 1.19086e+04 2.39044e+01 8.03502e+01 -9.01078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37770e+04 -1.50872e+04 -1.23886e+05 3.11462e+04 -9.27398e+04 Temperature Pressure (bar) Constr. rmsd 3.05049e+02 -6.18946e+01 1.87794e-04 DD step 182114999 load imb.: force 19.4% Step Time Lambda 182115000 3642300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01160e+03 1.18035e+04 1.04444e+01 6.29655e+01 -8.97666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35912e+04 -1.49743e+04 -1.23444e+05 3.01609e+04 -9.32826e+04 Temperature Pressure (bar) Constr. rmsd 2.95399e+02 1.49808e+01 2.00272e-04 DD step 182119999 load imb.: force 21.7% Step Time Lambda 182120000 3642400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90968e+03 1.20133e+04 2.20114e+01 6.60109e+01 -8.93789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42230e+04 -1.49733e+04 -1.23564e+05 3.07097e+04 -9.28545e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 3.04755e+01 2.01162e-04 DD step 182124999 load imb.: force 20.1% Step Time Lambda 182125000 3642500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30235e+03 1.18257e+04 2.30900e+01 6.25221e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42343e+04 -1.50889e+04 -1.23350e+05 3.03002e+04 -9.30494e+04 Temperature Pressure (bar) Constr. rmsd 2.96764e+02 -1.77758e+01 1.94515e-04 DD step 182129999 load imb.: force 22.7% Step Time Lambda 182130000 3642600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13907e+03 1.19247e+04 2.02664e+01 7.73855e+01 -8.95552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43175e+04 -1.51056e+04 -1.23817e+05 3.05843e+04 -9.32326e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 1.34219e+02 1.96235e-04 DD step 182134999 load imb.: force 21.6% Step Time Lambda 182135000 3642700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24307e+03 1.19222e+04 1.23437e+01 6.99159e+01 -8.97409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48053e+04 -1.52515e+04 -1.24550e+05 3.01344e+04 -9.44159e+04 Temperature Pressure (bar) Constr. rmsd 2.95140e+02 1.58045e+01 1.95905e-04 DD step 182139999 load imb.: force 20.1% Step Time Lambda 182140000 3642800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09451e+03 1.19612e+04 3.13448e+01 6.32443e+01 -8.95382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45326e+04 -1.50577e+04 -1.23978e+05 3.07179e+04 -9.32604e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -1.09489e+02 1.98461e-04 DD step 182144999 load imb.: force 19.8% Step Time Lambda 182145000 3642900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06369e+03 1.19287e+04 3.05689e+01 6.03979e+01 -8.98831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39328e+04 -1.50096e+04 -1.23742e+05 3.02831e+04 -9.34591e+04 Temperature Pressure (bar) Constr. rmsd 2.96596e+02 -5.20607e+01 1.92730e-04 DD step 182149999 load imb.: force 25.3% Step Time Lambda 182150000 3643000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09040e+03 1.19930e+04 1.71208e+01 4.90767e+01 -8.94023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37016e+04 -1.50827e+04 -1.23037e+05 3.06890e+04 -9.23480e+04 Temperature Pressure (bar) Constr. rmsd 3.00572e+02 7.63725e+01 1.98333e-04 DD step 182154999 load imb.: force 23.5% Step Time Lambda 182155000 3643100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14640e+03 1.15274e+04 1.57027e+01 3.56801e+01 -8.96153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34913e+04 -1.49149e+04 -1.23296e+05 3.07650e+04 -9.25313e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 2.88692e+00 2.04110e-04 DD step 182159999 load imb.: force 19.4% Step Time Lambda 182160000 3643200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99325e+03 1.20605e+04 2.91160e+01 3.83744e+01 -8.93328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38115e+04 -1.51416e+04 -1.23165e+05 3.10120e+04 -9.21527e+04 Temperature Pressure (bar) Constr. rmsd 3.03735e+02 3.50472e+01 1.92505e-04 DD step 182164999 load imb.: force 18.0% Step Time Lambda 182165000 3643300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10344e+03 1.18027e+04 1.95698e+01 6.89278e+01 -8.96994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31780e+04 -1.49031e+04 -1.22786e+05 3.09685e+04 -9.18175e+04 Temperature Pressure (bar) Constr. rmsd 3.03309e+02 -4.63852e+01 2.04905e-04 DD step 182169999 load imb.: force 23.5% Step Time Lambda 182170000 3643400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24170e+03 1.18776e+04 1.09119e+01 5.06656e+01 -8.95432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.51090e+04 -1.23756e+05 3.05206e+04 -9.32354e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 3.80476e+01 1.95493e-04 DD step 182174999 load imb.: force 20.2% Step Time Lambda 182175000 3643500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86981e+03 1.18845e+04 2.36077e+01 7.79540e+01 -8.94004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42096e+04 -1.50971e+04 -1.23851e+05 3.06001e+04 -9.32512e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 1.44264e+01 1.82588e-04 DD step 182179999 load imb.: force 25.0% Step Time Lambda 182180000 3643600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97646e+03 1.18513e+04 2.92062e+01 4.01966e+01 -8.94576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36420e+04 -1.50181e+04 -1.23221e+05 3.02934e+04 -9.29271e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 -4.34364e+01 1.88397e-04 DD step 182184999 load imb.: force 21.6% Step Time Lambda 182185000 3643700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10632e+03 1.19219e+04 2.50822e+01 4.47761e+01 -8.96770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42128e+04 -1.50468e+04 -1.23839e+05 3.08346e+04 -9.30040e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 4.13408e+01 2.04920e-04 DD step 182189999 load imb.: force 22.7% Step Time Lambda 182190000 3643800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16397e+03 1.19396e+04 1.06660e+01 6.17552e+01 -8.94851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34116e+04 -1.49581e+04 -1.22679e+05 3.09854e+04 -9.16934e+04 Temperature Pressure (bar) Constr. rmsd 3.03474e+02 -9.36921e+01 1.95070e-04 DD step 182194999 load imb.: force 19.9% Step Time Lambda 182195000 3643900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12225e+03 1.20170e+04 1.17435e+01 6.96817e+01 -8.93431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36781e+04 -1.50993e+04 -1.22900e+05 3.00692e+04 -9.28307e+04 Temperature Pressure (bar) Constr. rmsd 2.94501e+02 -2.21295e+01 1.88959e-04 DD step 182199999 load imb.: force 20.5% Step Time Lambda 182200000 3644000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18598e+03 1.17145e+04 8.31736e+00 5.97737e+01 -8.90077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38388e+04 -1.49549e+04 -1.22833e+05 3.00335e+04 -9.27994e+04 Temperature Pressure (bar) Constr. rmsd 2.94151e+02 -4.87750e+00 1.91529e-04 DD step 182204999 load imb.: force 20.6% Step Time Lambda 182205000 3644100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30562e+03 1.21057e+04 1.27604e+01 4.97856e+01 -8.94625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47214e+04 -1.50734e+04 -1.23783e+05 3.11127e+04 -9.26708e+04 Temperature Pressure (bar) Constr. rmsd 3.04721e+02 8.46358e+01 1.90541e-04 DD step 182209999 load imb.: force 21.1% Step Time Lambda 182210000 3644200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21809e+03 1.17695e+04 1.60361e+01 6.01042e+01 -8.93293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42409e+04 -1.51837e+04 -1.23690e+05 3.03780e+04 -9.33122e+04 Temperature Pressure (bar) Constr. rmsd 2.97526e+02 6.53597e+01 1.86817e-04 DD step 182214999 load imb.: force 20.9% Step Time Lambda 182215000 3644300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02797e+03 1.17551e+04 1.99552e+01 5.29101e+01 -8.90020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43443e+04 -1.51331e+04 -1.23623e+05 3.06632e+04 -9.29603e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 2.03919e+01 1.94302e-04 DD step 182219999 load imb.: force 18.0% Step Time Lambda 182220000 3644400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15497e+03 1.18782e+04 1.58210e+01 6.28427e+01 -8.97718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35404e+04 -1.49523e+04 -1.23153e+05 3.04876e+04 -9.26651e+04 Temperature Pressure (bar) Constr. rmsd 2.98599e+02 -2.81567e+01 1.86282e-04 DD step 182224999 load imb.: force 21.4% Step Time Lambda 182225000 3644500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02278e+03 1.18491e+04 1.75593e+01 5.92855e+01 -8.97410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37901e+04 -1.49329e+04 -1.23515e+05 3.02811e+04 -9.32342e+04 Temperature Pressure (bar) Constr. rmsd 2.96576e+02 3.27917e+01 1.92879e-04 DD step 182229999 load imb.: force 22.1% Step Time Lambda 182230000 3644600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20882e+03 1.18981e+04 2.87098e+01 5.79518e+01 -8.96567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39008e+04 -1.52463e+04 -1.23610e+05 3.07262e+04 -9.28840e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 -3.69365e+00 2.21854e-04 DD step 182234999 load imb.: force 21.3% Step Time Lambda 182235000 3644700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10169e+03 1.18671e+04 2.90488e+01 6.56326e+01 -8.98730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39196e+04 -1.49201e+04 -1.23649e+05 3.07543e+04 -9.28949e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 3.82954e+01 2.16015e-04 DD step 182239999 load imb.: force 21.5% Step Time Lambda 182240000 3644800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03799e+03 1.21872e+04 2.53649e+01 6.32816e+01 -8.88434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45384e+04 -1.51053e+04 -1.23173e+05 3.06155e+04 -9.25577e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 4.44280e+01 2.05709e-04 DD step 182244999 load imb.: force 23.0% Step Time Lambda 182245000 3644900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02813e+03 1.19970e+04 2.04998e+01 7.63939e+01 -8.92943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38698e+04 -1.49206e+04 -1.22963e+05 3.07913e+04 -9.21714e+04 Temperature Pressure (bar) Constr. rmsd 3.01574e+02 -3.84220e+01 1.94869e-04 DD step 182249999 load imb.: force 21.2% Step Time Lambda 182250000 3645000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99373e+03 1.18590e+04 1.73716e+01 7.79698e+01 -8.91821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43209e+04 -1.49869e+04 -1.23542e+05 3.10629e+04 -9.24789e+04 Temperature Pressure (bar) Constr. rmsd 3.04233e+02 7.07454e+01 2.01882e-04 DD step 182254999 load imb.: force 22.5% Step Time Lambda 182255000 3645100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26865e+03 1.19074e+04 1.86528e+01 5.63828e+01 -8.95687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35946e+04 -1.50856e+04 -1.22998e+05 3.07251e+04 -9.22728e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -1.71371e+01 1.98361e-04 DD step 182259999 load imb.: force 22.2% Step Time Lambda 182260000 3645200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15200e+03 1.17729e+04 2.36139e+01 6.48986e+01 -8.95138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35968e+04 -1.49424e+04 -1.23040e+05 3.07426e+04 -9.22970e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 9.96272e+01 2.01430e-04 DD step 182264999 load imb.: force 17.4% Step Time Lambda 182265000 3645300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89894e+03 1.20478e+04 2.05661e+01 6.11485e+01 -8.92375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38030e+04 -1.50774e+04 -1.23089e+05 3.05113e+04 -9.25782e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 -2.53702e+00 2.00171e-04 DD step 182269999 load imb.: force 20.7% Step Time Lambda 182270000 3645400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07657e+03 1.16481e+04 3.09166e+01 8.00665e+01 -8.94224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38383e+04 -1.48915e+04 -1.23317e+05 3.06375e+04 -9.26791e+04 Temperature Pressure (bar) Constr. rmsd 3.00067e+02 -5.44113e+00 2.00755e-04 DD step 182274999 load imb.: force 21.2% Step Time Lambda 182275000 3645500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94578e+03 1.18658e+04 2.25955e+01 5.23751e+01 -8.90817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38950e+04 -1.49218e+04 -1.23012e+05 3.11388e+04 -9.18732e+04 Temperature Pressure (bar) Constr. rmsd 3.04976e+02 -3.37608e+01 1.93031e-04 DD step 182279999 load imb.: force 21.8% Step Time Lambda 182280000 3645600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01739e+03 1.19206e+04 2.02910e+01 4.46536e+01 -8.96177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35295e+04 -1.48684e+04 -1.23013e+05 3.09854e+04 -9.20273e+04 Temperature Pressure (bar) Constr. rmsd 3.03474e+02 -1.11821e+01 1.98722e-04 DD step 182284999 load imb.: force 23.5% Step Time Lambda 182285000 3645700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18845e+03 1.18088e+04 1.42269e+01 5.90043e+01 -8.98602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38471e+04 -1.49691e+04 -1.23606e+05 3.09053e+04 -9.27007e+04 Temperature Pressure (bar) Constr. rmsd 3.02690e+02 -1.37660e+01 1.96670e-04 DD step 182289999 load imb.: force 22.4% Step Time Lambda 182290000 3645800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08729e+03 1.19374e+04 1.33506e+01 5.85345e+01 -8.95854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40088e+04 -1.49130e+04 -1.23411e+05 3.01663e+04 -9.32442e+04 Temperature Pressure (bar) Constr. rmsd 2.95452e+02 -7.94332e+01 2.01657e-04 DD step 182294999 load imb.: force 20.5% Step Time Lambda 182295000 3645900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82192e+03 1.18035e+04 1.88221e+01 6.10012e+01 -8.92043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45310e+04 -1.48767e+04 -1.23907e+05 3.05601e+04 -9.33467e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 3.14749e+00 1.95320e-04 DD step 182299999 load imb.: force 22.3% Step Time Lambda 182300000 3646000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17059e+03 1.19375e+04 2.23228e+01 5.95395e+01 -8.97926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38559e+04 -1.50951e+04 -1.23554e+05 3.07343e+04 -9.28193e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 9.82662e+01 2.04980e-04 DD step 182304999 load imb.: force 21.5% Step Time Lambda 182305000 3646100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11647e+03 1.19496e+04 2.54758e+01 5.44342e+01 -8.96836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35168e+04 -1.51040e+04 -1.23158e+05 3.03369e+04 -9.28215e+04 Temperature Pressure (bar) Constr. rmsd 2.97123e+02 -1.21320e+02 1.90041e-04 DD step 182309999 load imb.: force 23.9% Step Time Lambda 182310000 3646200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18520e+03 1.19214e+04 1.20409e+01 5.09638e+01 -8.92965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38458e+04 -1.50308e+04 -1.23004e+05 3.06740e+04 -9.23295e+04 Temperature Pressure (bar) Constr. rmsd 3.00424e+02 1.15688e+01 1.88000e-04 DD step 182314999 load imb.: force 23.9% Step Time Lambda 182315000 3646300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97921e+03 1.20188e+04 1.27923e+01 5.45467e+01 -8.92251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35153e+04 -1.50060e+04 -1.22681e+05 3.04787e+04 -9.22023e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 -7.81922e+01 1.95561e-04 DD step 182319999 load imb.: force 26.1% Step Time Lambda 182320000 3646400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16369e+03 1.20739e+04 2.31381e+01 7.47548e+01 -8.93363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.51756e+04 -1.23789e+05 3.05846e+04 -9.32041e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 3.64160e+01 1.90027e-04 DD step 182324999 load imb.: force 22.6% Step Time Lambda 182325000 3646500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02547e+03 1.18523e+04 1.40560e+01 6.45351e+01 -8.94915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36454e+04 -1.49276e+04 -1.23108e+05 3.10794e+04 -9.20287e+04 Temperature Pressure (bar) Constr. rmsd 3.04395e+02 -3.47816e+01 1.90730e-04 DD step 182329999 load imb.: force 23.2% Step Time Lambda 182330000 3646600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84428e+03 1.19162e+04 1.38819e+01 5.67406e+01 -8.89434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48480e+04 -1.51271e+04 -1.24087e+05 3.06167e+04 -9.34708e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 1.85793e+01 1.91364e-04 DD step 182334999 load imb.: force 23.4% Step Time Lambda 182335000 3646700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10905e+03 1.18796e+04 1.31655e+01 6.28664e+01 -8.93446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39427e+04 -1.50722e+04 -1.23295e+05 3.07597e+04 -9.25352e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -8.27018e+01 1.87366e-04 DD step 182339999 load imb.: force 23.7% Step Time Lambda 182340000 3646800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03163e+03 1.17873e+04 1.79489e+01 6.36448e+01 -8.91177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.48694e+04 -1.22825e+05 3.02522e+04 -9.25732e+04 Temperature Pressure (bar) Constr. rmsd 2.96293e+02 5.20191e+01 1.95957e-04 DD step 182344999 load imb.: force 21.9% Step Time Lambda 182345000 3646900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00414e+03 1.20018e+04 1.49692e+01 7.33570e+01 -8.96271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39900e+04 -1.50760e+04 -1.23599e+05 3.06998e+04 -9.28991e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 -7.06665e+01 1.94073e-04 DD step 182349999 load imb.: force 19.5% Step Time Lambda 182350000 3647000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97405e+03 1.20030e+04 1.67847e+01 5.09881e+01 -8.91048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37032e+04 -1.51838e+04 -1.22947e+05 3.05100e+04 -9.24369e+04 Temperature Pressure (bar) Constr. rmsd 2.98819e+02 -1.32801e+02 1.88059e-04 DD step 182354999 load imb.: force 22.9% Step Time Lambda 182355000 3647100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05184e+03 1.21308e+04 9.88792e+00 4.34055e+01 -8.88345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44091e+04 -1.51174e+04 -1.23125e+05 3.08818e+04 -9.22433e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 2.52201e+01 2.00031e-04 DD step 182359999 load imb.: force 21.7% Step Time Lambda 182360000 3647200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03083e+03 1.18695e+04 1.65981e+01 6.07711e+01 -8.88175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38687e+04 -1.48870e+04 -1.22595e+05 3.08070e+04 -9.17884e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 7.32285e+00 1.92451e-04 DD step 182364999 load imb.: force 20.0% Step Time Lambda 182365000 3647300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06143e+03 1.20046e+04 1.57787e+01 8.05889e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38356e+04 -1.49842e+04 -1.23051e+05 3.08864e+04 -9.21643e+04 Temperature Pressure (bar) Constr. rmsd 3.02505e+02 -2.74936e+01 1.95210e-04 DD step 182369999 load imb.: force 22.1% Step Time Lambda 182370000 3647400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98770e+03 1.18049e+04 2.06648e+01 7.16979e+01 -8.92402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44380e+04 -1.50236e+04 -1.23817e+05 3.09762e+04 -9.28407e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 1.06896e+02 2.20107e-04 DD step 182374999 load imb.: force 22.7% Step Time Lambda 182375000 3647500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11583e+03 1.20865e+04 2.78916e+01 6.63655e+01 -8.96726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39429e+04 -1.50925e+04 -1.23411e+05 3.05072e+04 -9.29041e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 -4.42685e+00 2.00473e-04 DD step 182379999 load imb.: force 22.3% Step Time Lambda 182380000 3647600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05114e+03 1.19528e+04 2.46927e+01 6.23115e+01 -8.89042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45714e+04 -1.50640e+04 -1.23449e+05 3.06922e+04 -9.27566e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 3.93839e+01 1.93802e-04 DD step 182384999 load imb.: force 20.5% Step Time Lambda 182385000 3647700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07550e+03 1.18228e+04 2.08168e+01 5.58332e+01 -8.90822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34467e+04 -1.49550e+04 -1.22509e+05 3.09739e+04 -9.15350e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 -3.65143e+01 2.13072e-04 DD step 182389999 load imb.: force 20.5% Step Time Lambda 182390000 3647800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32512e+03 1.18068e+04 1.66700e+01 5.43611e+01 -8.92263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42130e+04 -1.51346e+04 -1.23371e+05 3.05288e+04 -9.28421e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 1.01920e+02 2.03519e-04 DD step 182394999 load imb.: force 19.8% Step Time Lambda 182395000 3647900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00796e+03 1.19426e+04 1.21940e+01 3.98386e+01 -8.91629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.50798e+04 -1.23485e+05 3.05081e+04 -9.29771e+04 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 -6.16841e+00 2.06673e-04 DD step 182399999 load imb.: force 18.6% Step Time Lambda 182400000 3648000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90404e+03 1.19252e+04 1.99176e+01 7.04242e+01 -8.83104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44995e+04 -1.50210e+04 -1.22911e+05 3.02446e+04 -9.26668e+04 Temperature Pressure (bar) Constr. rmsd 2.96218e+02 8.22957e+01 1.96269e-04 DD step 182404999 load imb.: force 19.3% Step Time Lambda 182405000 3648100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13086e+03 1.20567e+04 1.31335e+01 8.54823e+01 -8.94217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41396e+04 -1.52078e+04 -1.23483e+05 3.06677e+04 -9.28153e+04 Temperature Pressure (bar) Constr. rmsd 3.00363e+02 -8.64971e+00 2.12795e-04 DD step 182409999 load imb.: force 21.1% Step Time Lambda 182410000 3648200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04247e+03 1.18895e+04 2.20829e+01 6.92902e+01 -8.93335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41996e+04 -1.50957e+04 -1.23605e+05 3.05313e+04 -9.30741e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -2.60301e+01 2.02358e-04 DD step 182414999 load imb.: force 22.9% Step Time Lambda 182415000 3648300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05826e+03 1.19696e+04 1.79839e+01 9.47576e+01 -8.90146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45812e+04 -1.52017e+04 -1.23657e+05 3.00158e+04 -9.36411e+04 Temperature Pressure (bar) Constr. rmsd 2.93978e+02 -1.03035e+02 1.87867e-04 DD step 182419999 load imb.: force 20.0% Step Time Lambda 182420000 3648400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02982e+03 1.18382e+04 1.83468e+01 4.69373e+01 -8.90748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36255e+04 -1.50248e+04 -1.22792e+05 3.04413e+04 -9.23505e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 1.48937e+00 1.84315e-04 DD step 182424999 load imb.: force 21.0% Step Time Lambda 182425000 3648500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00769e+03 1.18549e+04 1.11357e+01 5.04476e+01 -8.94918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38881e+04 -1.50457e+04 -1.23501e+05 3.07363e+04 -9.27652e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 -7.38682e+01 2.01907e-04 DD step 182429999 load imb.: force 19.1% Step Time Lambda 182430000 3648600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04875e+03 1.18687e+04 1.49627e+01 4.86140e+01 -8.94515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39054e+04 -1.50315e+04 -1.23407e+05 3.10733e+04 -9.23341e+04 Temperature Pressure (bar) Constr. rmsd 3.04335e+02 7.86072e+01 2.01898e-04 DD step 182434999 load imb.: force 20.2% Step Time Lambda 182435000 3648700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08762e+03 1.18929e+04 1.19352e+01 4.42539e+01 -8.90669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43656e+04 -1.52056e+04 -1.23601e+05 3.09109e+04 -9.26905e+04 Temperature Pressure (bar) Constr. rmsd 3.02745e+02 1.33508e+02 2.04246e-04 DD step 182439999 load imb.: force 21.4% Step Time Lambda 182440000 3648800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06246e+03 1.18268e+04 4.73011e+00 6.06796e+01 -8.94326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34108e+04 -1.49653e+04 -1.22854e+05 3.06401e+04 -9.22140e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -5.97377e+01 2.05511e-04 DD step 182444999 load imb.: force 23.6% Step Time Lambda 182445000 3648900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20185e+03 1.18047e+04 2.52486e+01 6.74427e+01 -8.87988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37276e+04 -1.51581e+04 -1.22585e+05 3.05591e+04 -9.20261e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 7.32021e+00 1.94599e-04 DD step 182449999 load imb.: force 20.2% Step Time Lambda 182450000 3649000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32377e+03 1.18838e+04 2.06832e+01 5.21512e+01 -8.93908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41692e+04 -1.50200e+04 -1.23300e+05 3.10081e+04 -9.22917e+04 Temperature Pressure (bar) Constr. rmsd 3.03696e+02 -5.45570e+01 2.14625e-04 DD step 182454999 load imb.: force 21.6% Step Time Lambda 182455000 3649100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94974e+03 1.21300e+04 1.87934e+01 5.51320e+01 -8.94603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44469e+04 -1.51272e+04 -1.23881e+05 3.07954e+04 -9.30853e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 9.01842e+01 2.03938e-04 DD step 182459999 load imb.: force 25.0% Step Time Lambda 182460000 3649200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02204e+03 1.15732e+04 8.46288e+00 8.52484e+01 -8.92908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33525e+04 -1.49066e+04 -1.22861e+05 3.07362e+04 -9.21247e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 -2.62189e+01 2.00203e-04 DD step 182464999 load imb.: force 21.3% Step Time Lambda 182465000 3649300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20975e+03 1.19239e+04 2.46181e+01 6.24673e+01 -8.90579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.51075e+04 -1.23110e+05 3.08444e+04 -9.22655e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 4.62787e+01 1.93492e-04 Writing checkpoint, step 182467540 at Tue Apr 7 21:52:38 2015 DD step 182469999 load imb.: force 22.0% Step Time Lambda 182470000 3649400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05560e+03 1.18800e+04 2.58495e+01 4.80144e+01 -8.96929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37219e+04 -1.51359e+04 -1.23541e+05 3.08929e+04 -9.26482e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 3.58175e+01 2.09787e-04 DD step 182474999 load imb.: force 20.8% Step Time Lambda 182475000 3649500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91720e+03 1.20518e+04 2.28594e+01 7.55832e+01 -8.95358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42968e+04 -1.50152e+04 -1.23780e+05 3.03644e+04 -9.34160e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 5.49126e+01 1.98752e-04 DD step 182479999 load imb.: force 22.7% Step Time Lambda 182480000 3649600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22835e+03 1.19751e+04 2.70231e+01 5.44140e+01 -8.92386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.51319e+04 -1.22971e+05 3.06428e+04 -9.23278e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 1.32074e+02 1.95555e-04 DD step 182484999 load imb.: force 21.0% Step Time Lambda 182485000 3649700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00922e+03 1.19252e+04 1.70629e+01 4.75894e+01 -8.94209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39557e+04 -1.50835e+04 -1.23461e+05 3.07591e+04 -9.27020e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 -5.84792e+00 1.88836e-04 DD step 182489999 load imb.: force 23.5% Step Time Lambda 182490000 3649800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07227e+03 1.20384e+04 1.92307e+01 7.21183e+01 -8.95042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33635e+04 -1.51289e+04 -1.22795e+05 3.08169e+04 -9.19777e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -8.13350e+01 2.03556e-04 DD step 182494999 load imb.: force 18.6% Step Time Lambda 182495000 3649900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99870e+03 1.18212e+04 1.49570e+01 5.90610e+01 -8.97513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38419e+04 -1.50157e+04 -1.23715e+05 3.04440e+04 -9.32710e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 -9.56032e+01 1.93461e-04 DD step 182499999 load imb.: force 20.8% Step Time Lambda 182500000 3650000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13358e+03 1.19072e+04 2.77327e+01 6.21504e+01 -8.93626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38067e+04 -1.49606e+04 -1.22999e+05 3.06074e+04 -9.23918e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -9.66994e+01 1.95995e-04 DD step 182504999 load imb.: force 21.6% Step Time Lambda 182505000 3650100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98922e+03 1.19979e+04 2.98061e+01 6.17019e+01 -8.95918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39984e+04 -1.49216e+04 -1.23433e+05 3.05296e+04 -9.29036e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 1.44214e+01 2.09478e-04 DD step 182509999 load imb.: force 20.2% Step Time Lambda 182510000 3650200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07082e+03 1.19300e+04 1.96610e+01 5.95196e+01 -8.85759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.50583e+04 -1.22758e+05 3.00189e+04 -9.27391e+04 Temperature Pressure (bar) Constr. rmsd 2.94008e+02 2.01713e+01 1.91514e-04 DD step 182514999 load imb.: force 19.2% Step Time Lambda 182515000 3650300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02282e+03 1.20257e+04 1.28403e+01 5.10401e+01 -8.90262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41964e+04 -1.51334e+04 -1.23244e+05 3.05247e+04 -9.27190e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 1.16991e+01 1.90334e-04 DD step 182519999 load imb.: force 22.5% Step Time Lambda 182520000 3650400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17536e+03 1.19320e+04 2.32864e+01 5.41909e+01 -8.95717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35853e+04 -1.49997e+04 -1.22972e+05 3.05819e+04 -9.23900e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 -2.11314e+01 2.06032e-04 DD step 182524999 load imb.: force 21.4% Step Time Lambda 182525000 3650500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13884e+03 1.18391e+04 2.17656e+01 8.40604e+01 -8.92049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37034e+04 -1.50218e+04 -1.22846e+05 3.06150e+04 -9.22314e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -4.60239e+01 1.87576e-04 DD step 182529999 load imb.: force 20.2% Step Time Lambda 182530000 3650600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86436e+03 1.18056e+04 2.80504e+01 7.57741e+01 -8.95972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38025e+04 -1.49239e+04 -1.23550e+05 3.06135e+04 -9.29363e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 3.20447e+01 1.93257e-04 DD step 182534999 load imb.: force 19.6% Step Time Lambda 182535000 3650700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17567e+03 1.17887e+04 1.77238e+01 5.67407e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34596e+04 -1.50465e+04 -1.22861e+05 3.05046e+04 -9.23561e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 -9.21333e+00 2.04290e-04 DD step 182539999 load imb.: force 20.0% Step Time Lambda 182540000 3650800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06662e+03 1.17422e+04 1.45695e+01 5.77930e+01 -8.89526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.50593e+04 -1.23058e+05 3.07747e+04 -9.22831e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 -2.43035e+01 2.00919e-04 DD step 182544999 load imb.: force 24.9% Step Time Lambda 182545000 3650900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97862e+03 1.18170e+04 9.79460e+00 6.10493e+01 -8.88833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44472e+04 -1.48803e+04 -1.23344e+05 3.04136e+04 -9.29308e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 -3.78546e+00 1.88126e-04 DD step 182549999 load imb.: force 20.2% Step Time Lambda 182550000 3651000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26133e+03 1.19632e+04 1.41185e+01 5.22024e+01 -8.90639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41144e+04 -1.51182e+04 -1.23006e+05 3.08582e+04 -9.21476e+04 Temperature Pressure (bar) Constr. rmsd 3.02228e+02 7.92798e+01 2.01011e-04 DD step 182554999 load imb.: force 20.9% Step Time Lambda 182555000 3651100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99032e+03 1.19012e+04 2.26701e+01 7.35552e+01 -8.92850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38080e+04 -1.49347e+04 -1.23040e+05 3.07979e+04 -9.22420e+04 Temperature Pressure (bar) Constr. rmsd 3.01638e+02 5.29536e+01 1.97090e-04 DD step 182559999 load imb.: force 23.1% Step Time Lambda 182560000 3651200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03316e+03 1.21085e+04 1.63663e+01 4.14379e+01 -8.89918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43886e+04 -1.51124e+04 -1.23293e+05 3.10269e+04 -9.22665e+04 Temperature Pressure (bar) Constr. rmsd 3.03881e+02 6.78239e+01 2.00209e-04 DD step 182564999 load imb.: force 22.1% Step Time Lambda 182565000 3651300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10179e+03 1.17318e+04 1.33715e+01 5.58759e+01 -8.93276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40983e+04 -1.50878e+04 -1.23611e+05 3.02576e+04 -9.33532e+04 Temperature Pressure (bar) Constr. rmsd 2.96346e+02 4.81159e+01 1.90947e-04 DD step 182569999 load imb.: force 21.6% Step Time Lambda 182570000 3651400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16729e+03 1.19653e+04 2.76650e+01 3.39309e+01 -8.87873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41600e+04 -1.51082e+04 -1.22861e+05 3.04697e+04 -9.23915e+04 Temperature Pressure (bar) Constr. rmsd 2.98424e+02 -1.00688e+02 2.02813e-04 DD step 182574999 load imb.: force 18.9% Step Time Lambda 182575000 3651500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15497e+03 1.20278e+04 1.96086e+01 5.93283e+01 -8.95722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42786e+04 -1.50739e+04 -1.23663e+05 3.09001e+04 -9.27628e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 -7.20869e+00 1.98256e-04 DD step 182579999 load imb.: force 21.7% Step Time Lambda 182580000 3651600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26130e+03 1.18793e+04 9.89482e+00 8.65029e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38534e+04 -1.50845e+04 -1.23061e+05 3.04981e+04 -9.25626e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 2.99672e+01 1.91249e-04 DD step 182584999 load imb.: force 20.5% Step Time Lambda 182585000 3651700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17079e+03 1.19026e+04 2.35678e+01 7.15433e+01 -8.90634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38299e+04 -1.51447e+04 -1.22869e+05 3.04883e+04 -9.23812e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 -8.17984e+01 1.91910e-04 DD step 182589999 load imb.: force 20.8% Step Time Lambda 182590000 3651800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03970e+03 1.18207e+04 2.72016e+01 5.64365e+01 -8.94633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37200e+04 -1.48848e+04 -1.23124e+05 3.04876e+04 -9.26365e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 2.15258e+01 1.97754e-04 DD step 182594999 load imb.: force 20.8% Step Time Lambda 182595000 3651900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08680e+03 1.17924e+04 2.01988e+01 6.60456e+01 -8.94994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37762e+04 -1.50684e+04 -1.23378e+05 3.08262e+04 -9.25523e+04 Temperature Pressure (bar) Constr. rmsd 3.01915e+02 1.71605e+02 1.83262e-04 DD step 182599999 load imb.: force 24.6% Step Time Lambda 182600000 3652000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04432e+03 1.18788e+04 2.20380e+01 7.92257e+01 -8.92070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38102e+04 -1.50369e+04 -1.23030e+05 3.04982e+04 -9.25314e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 -7.62020e+01 1.88129e-04 DD step 182604999 load imb.: force 21.2% Step Time Lambda 182605000 3652100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99863e+03 1.18362e+04 1.81313e+01 5.35419e+01 -8.88576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43205e+04 -1.50736e+04 -1.23345e+05 3.07196e+04 -9.26256e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 8.51235e+01 1.90129e-04 DD step 182609999 load imb.: force 19.0% Step Time Lambda 182610000 3652200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16858e+03 1.18364e+04 2.14441e+01 6.69585e+01 -8.96530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39462e+04 -1.49342e+04 -1.23440e+05 3.08723e+04 -9.25676e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 -6.12318e+00 2.13507e-04 DD step 182614999 load imb.: force 25.6% Step Time Lambda 182615000 3652300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03146e+03 1.19062e+04 2.29233e+01 6.77740e+01 -8.99010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38049e+04 -1.51336e+04 -1.23811e+05 3.08981e+04 -9.29130e+04 Temperature Pressure (bar) Constr. rmsd 3.02619e+02 7.34449e+01 1.98405e-04 DD step 182619999 load imb.: force 23.6% Step Time Lambda 182620000 3652400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74465e+03 1.19748e+04 2.62602e+01 4.22545e+01 -8.97474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46343e+04 -1.50197e+04 -1.24613e+05 3.09101e+04 -9.37034e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 -7.74172e+01 1.93247e-04 DD step 182624999 load imb.: force 19.9% Step Time Lambda 182625000 3652500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99482e+03 1.18280e+04 1.37650e+01 7.03507e+01 -8.93254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35504e+04 -1.50543e+04 -1.23023e+05 3.02649e+04 -9.27583e+04 Temperature Pressure (bar) Constr. rmsd 2.96417e+02 -4.25306e+01 1.93206e-04 DD step 182629999 load imb.: force 20.5% Step Time Lambda 182630000 3652600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83210e+03 1.18654e+04 1.74221e+01 6.82512e+01 -8.92717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37578e+04 -1.49214e+04 -1.23168e+05 3.10210e+04 -9.21468e+04 Temperature Pressure (bar) Constr. rmsd 3.03823e+02 -3.09094e+01 2.05073e-04 DD step 182634999 load imb.: force 23.0% Step Time Lambda 182635000 3652700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15153e+03 1.18946e+04 8.33089e+00 6.21391e+01 -8.89645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42302e+04 -1.51476e+04 -1.23226e+05 3.06763e+04 -9.25494e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 -3.67553e+01 1.94517e-04 DD step 182639999 load imb.: force 22.3% Step Time Lambda 182640000 3652800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07563e+03 1.16808e+04 2.57455e+01 4.46286e+01 -8.93575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32267e+04 -1.50465e+04 -1.22804e+05 3.10155e+04 -9.17884e+04 Temperature Pressure (bar) Constr. rmsd 3.03770e+02 -3.66644e+01 2.01071e-04 DD step 182644999 load imb.: force 21.8% Step Time Lambda 182645000 3652900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19984e+03 1.18927e+04 2.29930e+01 6.46676e+01 -8.90900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41539e+04 -1.52775e+04 -1.23341e+05 3.05756e+04 -9.27655e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 -1.94956e+01 1.94886e-04 DD step 182649999 load imb.: force 22.2% Step Time Lambda 182650000 3653000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12836e+03 1.18656e+04 1.59621e+01 6.93433e+01 -8.93974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35451e+04 -1.49976e+04 -1.22861e+05 3.07268e+04 -9.21340e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 -3.08701e+01 2.00213e-04 DD step 182654999 load imb.: force 22.4% Step Time Lambda 182655000 3653100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80191e+03 1.17949e+04 3.11434e+01 5.45706e+01 -8.96495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33335e+04 -1.48821e+04 -1.23183e+05 3.09035e+04 -9.22791e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 -4.68958e+01 1.91173e-04 DD step 182659999 load imb.: force 20.1% Step Time Lambda 182660000 3653200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94699e+03 1.18478e+04 7.78499e+00 7.20566e+01 -8.93526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36989e+04 -1.49653e+04 -1.23142e+05 3.12386e+04 -9.19036e+04 Temperature Pressure (bar) Constr. rmsd 3.05954e+02 -8.40540e+01 1.90837e-04 DD step 182664999 load imb.: force 22.7% Step Time Lambda 182665000 3653300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99233e+03 1.18021e+04 1.41605e+01 7.91875e+01 -8.92602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38018e+04 -1.49633e+04 -1.23138e+05 3.06302e+04 -9.25074e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 5.28784e+01 1.93542e-04 DD step 182669999 load imb.: force 22.3% Step Time Lambda 182670000 3653400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95449e+03 1.18880e+04 2.86491e+01 7.52028e+01 -8.92818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37386e+04 -1.50396e+04 -1.23114e+05 3.02159e+04 -9.28977e+04 Temperature Pressure (bar) Constr. rmsd 2.95938e+02 -3.10636e+01 1.94008e-04 DD step 182674999 load imb.: force 21.2% Step Time Lambda 182675000 3653500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13420e+03 1.21351e+04 1.58302e+01 4.35204e+01 -8.90343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41258e+04 -1.51687e+04 -1.23000e+05 3.08169e+04 -9.21832e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 2.30723e+01 1.96446e-04 DD step 182679999 load imb.: force 22.8% Step Time Lambda 182680000 3653600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05555e+03 1.17834e+04 1.93091e+01 6.17239e+01 -8.96929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35293e+04 -1.49292e+04 -1.23232e+05 3.04955e+04 -9.27360e+04 Temperature Pressure (bar) Constr. rmsd 2.98677e+02 -1.24787e+02 1.95273e-04 DD step 182684999 load imb.: force 23.4% Step Time Lambda 182685000 3653700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09639e+03 1.18988e+04 1.37482e+01 6.17563e+01 -8.90482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44382e+04 -1.50622e+04 -1.23478e+05 3.03706e+04 -9.31074e+04 Temperature Pressure (bar) Constr. rmsd 2.97453e+02 -6.66898e+01 1.94353e-04 DD step 182689999 load imb.: force 23.1% Step Time Lambda 182690000 3653800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04792e+03 1.18705e+04 9.26608e+00 4.81029e+01 -8.92137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37812e+04 -1.49101e+04 -1.22929e+05 3.04514e+04 -9.24778e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 2.61347e+01 1.91519e-04 DD step 182694999 load imb.: force 20.9% Step Time Lambda 182695000 3653900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89143e+03 1.18422e+04 1.49245e+01 5.39671e+01 -8.89408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38303e+04 -1.49793e+04 -1.22948e+05 3.04928e+04 -9.24551e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 2.81365e+01 1.83300e-04 DD step 182699999 load imb.: force 21.4% Step Time Lambda 182700000 3654000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93948e+03 1.18201e+04 1.78176e+01 8.30292e+01 -8.90613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40438e+04 -1.49298e+04 -1.23174e+05 3.10864e+04 -9.20879e+04 Temperature Pressure (bar) Constr. rmsd 3.04464e+02 1.01771e+01 2.05278e-04 DD step 182704999 load imb.: force 20.7% Step Time Lambda 182705000 3654100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29521e+03 1.18414e+04 1.01828e+01 5.37946e+01 -8.97518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34763e+04 -1.50627e+04 -1.23090e+05 3.04867e+04 -9.26035e+04 Temperature Pressure (bar) Constr. rmsd 2.98590e+02 1.59575e+01 1.94891e-04 DD step 182709999 load imb.: force 24.1% Step Time Lambda 182710000 3654200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01555e+03 1.21482e+04 1.76484e+01 8.14039e+01 -8.93097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44120e+04 -1.51060e+04 -1.23565e+05 3.07053e+04 -9.28596e+04 Temperature Pressure (bar) Constr. rmsd 3.00731e+02 -4.01198e+01 2.11819e-04 DD step 182714999 load imb.: force 24.8% Step Time Lambda 182715000 3654300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95050e+03 1.18751e+04 2.33685e+01 6.31804e+01 -8.92543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40220e+04 -1.49824e+04 -1.23347e+05 3.03723e+04 -9.29743e+04 Temperature Pressure (bar) Constr. rmsd 2.97469e+02 2.20591e+01 2.14113e-04 DD step 182719999 load imb.: force 23.2% Step Time Lambda 182720000 3654400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92495e+03 1.19352e+04 2.47421e+01 7.81091e+01 -8.93317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40113e+04 -1.50774e+04 -1.23457e+05 3.03769e+04 -9.30806e+04 Temperature Pressure (bar) Constr. rmsd 2.97514e+02 9.85171e+01 1.95712e-04 DD step 182724999 load imb.: force 20.1% Step Time Lambda 182725000 3654500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13819e+03 1.17945e+04 2.30009e+01 6.60065e+01 -8.96189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38262e+04 -1.49684e+04 -1.23392e+05 3.05293e+04 -9.28625e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 1.35875e+01 1.97740e-04 DD step 182729999 load imb.: force 19.4% Step Time Lambda 182730000 3654600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06438e+03 1.18183e+04 1.52638e+01 5.91225e+01 -8.99184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36729e+04 -1.50550e+04 -1.23689e+05 3.06346e+04 -9.30546e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 -4.78933e+01 2.02213e-04 DD step 182734999 load imb.: force 21.3% Step Time Lambda 182735000 3654700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12665e+03 1.19117e+04 1.74368e+01 7.67858e+01 -8.91647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40517e+04 -1.50388e+04 -1.23123e+05 3.05815e+04 -9.25412e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 7.40343e+01 1.93902e-04 DD step 182739999 load imb.: force 20.4% Step Time Lambda 182740000 3654800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11887e+03 1.18247e+04 1.25974e+01 4.41331e+01 -8.96301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42147e+04 -1.51654e+04 -1.24010e+05 3.03556e+04 -9.36543e+04 Temperature Pressure (bar) Constr. rmsd 2.97306e+02 2.55321e+01 1.89986e-04 DD step 182744999 load imb.: force 26.7% Step Time Lambda 182745000 3654900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01607e+03 1.19947e+04 1.17807e+01 4.75321e+01 -8.91984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42878e+04 -1.49245e+04 -1.23341e+05 3.09469e+04 -9.23937e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 2.18558e+01 2.06207e-04 DD step 182749999 load imb.: force 23.0% Step Time Lambda 182750000 3655000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20072e+03 1.18594e+04 1.03795e+01 6.97536e+01 -8.95776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43803e+04 -1.52673e+04 -1.24085e+05 3.07179e+04 -9.33671e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -9.46762e+01 2.00784e-04 DD step 182754999 load imb.: force 21.3% Step Time Lambda 182755000 3655100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90474e+03 1.19427e+04 1.21681e+01 5.38378e+01 -8.96035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33544e+04 -1.49084e+04 -1.22953e+05 3.02419e+04 -9.27109e+04 Temperature Pressure (bar) Constr. rmsd 2.96193e+02 -2.36153e+01 1.91049e-04 DD step 182759999 load imb.: force 22.4% Step Time Lambda 182760000 3655200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03332e+03 1.18526e+04 1.50355e+01 6.02214e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39974e+04 -1.50122e+04 -1.23314e+05 3.07720e+04 -9.25420e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 -1.87926e+01 2.09556e-04 DD step 182764999 load imb.: force 20.9% Step Time Lambda 182765000 3655300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17593e+03 1.17773e+04 1.53018e+01 5.12353e+01 -8.95915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40616e+04 -1.49546e+04 -1.23588e+05 3.10619e+04 -9.25261e+04 Temperature Pressure (bar) Constr. rmsd 3.04224e+02 -1.66372e+01 1.94233e-04 DD step 182769999 load imb.: force 19.5% Step Time Lambda 182770000 3655400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06923e+03 1.21539e+04 2.71098e+01 7.65139e+01 -8.90708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46276e+04 -1.51361e+04 -1.23508e+05 3.05816e+04 -9.29262e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 -1.74257e+01 1.93089e-04 DD step 182774999 load imb.: force 22.3% Step Time Lambda 182775000 3655500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16146e+03 1.19621e+04 1.78180e+01 5.27933e+01 -8.92154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40912e+04 -1.50813e+04 -1.23194e+05 3.04140e+04 -9.27797e+04 Temperature Pressure (bar) Constr. rmsd 2.97878e+02 8.27567e+01 1.93213e-04 DD step 182779999 load imb.: force 19.9% Step Time Lambda 182780000 3655600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00905e+03 1.19132e+04 2.54334e+01 7.15059e+01 -8.90158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39327e+04 -1.49416e+04 -1.22871e+05 3.07216e+04 -9.21494e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 3.66863e+01 2.01691e-04 DD step 182784999 load imb.: force 19.8% Step Time Lambda 182785000 3655700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00028e+03 1.18181e+04 1.47215e+01 7.98708e+01 -8.91407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35520e+04 -1.50633e+04 -1.22843e+05 3.12109e+04 -9.16321e+04 Temperature Pressure (bar) Constr. rmsd 3.05683e+02 -3.41686e+00 2.00300e-04 DD step 182789999 load imb.: force 23.0% Step Time Lambda 182790000 3655800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95313e+03 1.17595e+04 2.41152e+01 6.46125e+01 -8.91175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35645e+04 -1.49100e+04 -1.22791e+05 3.09270e+04 -9.18636e+04 Temperature Pressure (bar) Constr. rmsd 3.02902e+02 -2.02846e+01 2.07789e-04 DD step 182794999 load imb.: force 24.0% Step Time Lambda 182795000 3655900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93675e+03 1.19859e+04 1.06443e+01 6.10960e+01 -8.92570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48171e+04 -1.51440e+04 -1.24224e+05 3.05423e+04 -9.36814e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 -1.90717e+01 2.07656e-04 DD step 182799999 load imb.: force 22.1% Step Time Lambda 182800000 3656000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07102e+03 1.20177e+04 1.20244e+01 4.34886e+01 -8.94107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39495e+04 -1.50432e+04 -1.23259e+05 3.07059e+04 -9.25532e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -7.85833e+01 1.87834e-04 DD step 182804999 load imb.: force 21.9% Step Time Lambda 182805000 3656100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22383e+03 1.19900e+04 2.22194e+01 5.54315e+01 -8.94635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40105e+04 -1.50890e+04 -1.23271e+05 3.08511e+04 -9.24204e+04 Temperature Pressure (bar) Constr. rmsd 3.02159e+02 -3.13856e+00 1.98592e-04 DD step 182809999 load imb.: force 21.9% Step Time Lambda 182810000 3656200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06399e+03 1.19884e+04 1.22244e+01 5.18241e+01 -8.95298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38503e+04 -1.51455e+04 -1.23409e+05 3.06857e+04 -9.27235e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 -2.14253e+00 1.99559e-04 DD step 182814999 load imb.: force 20.0% Step Time Lambda 182815000 3656300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14181e+03 1.18832e+04 1.43046e+01 5.63607e+01 -9.00333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44749e+04 -1.50082e+04 -1.24421e+05 3.08480e+04 -9.35726e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 2.63456e+01 1.90537e-04 DD step 182819999 load imb.: force 18.0% Step Time Lambda 182820000 3656400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11659e+03 1.19666e+04 1.41360e+01 5.63981e+01 -8.91110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40548e+04 -1.49388e+04 -1.22951e+05 3.06546e+04 -9.22962e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 8.60324e+01 1.92971e-04 DD step 182824999 load imb.: force 20.3% Step Time Lambda 182825000 3656500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13823e+03 1.19495e+04 1.62199e+01 4.50147e+01 -8.96557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.51177e+04 -1.23925e+05 3.03027e+04 -9.36221e+04 Temperature Pressure (bar) Constr. rmsd 2.96788e+02 3.54294e+01 1.87098e-04 DD step 182829999 load imb.: force 22.4% Step Time Lambda 182830000 3656600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94463e+03 1.17805e+04 2.98683e+01 5.60726e+01 -8.88411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37651e+04 -1.49141e+04 -1.22709e+05 3.08408e+04 -9.18684e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 8.43476e+01 2.04603e-04 DD step 182834999 load imb.: force 25.4% Step Time Lambda 182835000 3656700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99967e+03 1.19453e+04 1.58248e+01 5.81155e+01 -8.94328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37248e+04 -1.50542e+04 -1.23193e+05 3.02397e+04 -9.29532e+04 Temperature Pressure (bar) Constr. rmsd 2.96171e+02 -4.73624e+01 1.96788e-04 DD step 182839999 load imb.: force 23.2% Step Time Lambda 182840000 3656800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96388e+03 1.18219e+04 2.45180e+01 4.76687e+01 -8.97711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36766e+04 -1.49442e+04 -1.23534e+05 3.09883e+04 -9.25457e+04 Temperature Pressure (bar) Constr. rmsd 3.03503e+02 -1.88342e+01 2.04750e-04 DD step 182844999 load imb.: force 21.4% Step Time Lambda 182845000 3656900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11488e+03 1.18153e+04 1.30962e+01 5.40495e+01 -8.92841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38881e+04 -1.49916e+04 -1.23166e+05 3.07025e+04 -9.24640e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 2.69678e+01 1.99791e-04 DD step 182849999 load imb.: force 20.9% Step Time Lambda 182850000 3657000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18286e+03 1.21509e+04 3.08811e+01 6.15815e+01 -8.94824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42413e+04 -1.51039e+04 -1.23401e+05 3.05505e+04 -9.28508e+04 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 -1.40381e+02 1.87531e-04 DD step 182854999 load imb.: force 22.8% Step Time Lambda 182855000 3657100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09476e+03 1.16830e+04 2.27932e+01 8.53964e+01 -8.93718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37597e+04 -1.49150e+04 -1.23161e+05 3.08300e+04 -9.23305e+04 Temperature Pressure (bar) Constr. rmsd 3.01953e+02 -4.97163e+01 2.00586e-04 DD step 182859999 load imb.: force 20.8% Step Time Lambda 182860000 3657200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95547e+03 1.17152e+04 1.74462e+01 5.80851e+01 -8.93223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35667e+04 -1.48795e+04 -1.23022e+05 3.08570e+04 -9.21653e+04 Temperature Pressure (bar) Constr. rmsd 3.02216e+02 -3.59925e+01 1.94165e-04 DD step 182864999 load imb.: force 22.7% Step Time Lambda 182865000 3657300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01595e+03 1.18804e+04 1.61940e+01 6.01309e+01 -8.92467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37537e+04 -1.50939e+04 -1.23122e+05 3.04013e+04 -9.27203e+04 Temperature Pressure (bar) Constr. rmsd 2.97754e+02 -4.77698e+01 1.91925e-04 DD step 182869999 load imb.: force 19.5% Step Time Lambda 182870000 3657400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10330e+03 1.21039e+04 3.26979e+01 6.82343e+01 -8.91537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43320e+04 -1.50868e+04 -1.23264e+05 3.04512e+04 -9.28132e+04 Temperature Pressure (bar) Constr. rmsd 2.98243e+02 -8.65519e+01 1.99467e-04 DD step 182874999 load imb.: force 24.3% Step Time Lambda 182875000 3657500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02842e+03 1.16190e+04 2.04328e+01 6.51288e+01 -8.94066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34728e+04 -1.48983e+04 -1.23045e+05 3.05211e+04 -9.25236e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 -1.38415e+01 1.97342e-04 DD step 182879999 load imb.: force 22.0% Step Time Lambda 182880000 3657600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98395e+03 1.18171e+04 1.47703e+01 4.31252e+01 -8.97293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38050e+04 -1.48862e+04 -1.23562e+05 3.04926e+04 -9.30691e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 1.79267e+01 1.99711e-04 DD step 182884999 load imb.: force 21.9% Step Time Lambda 182885000 3657700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85178e+03 1.17374e+04 1.71658e+01 5.02819e+01 -8.91708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37451e+04 -1.50073e+04 -1.23267e+05 3.04895e+04 -9.27770e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 -2.51552e+01 1.97794e-04 DD step 182889999 load imb.: force 22.0% Step Time Lambda 182890000 3657800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99044e+03 1.18406e+04 2.32146e+01 5.96676e+01 -8.96960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37148e+04 -1.49467e+04 -1.23444e+05 3.09670e+04 -9.24766e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 -2.97763e+01 1.91362e-04 DD step 182894999 load imb.: force 24.0% Step Time Lambda 182895000 3657900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04293e+03 1.19107e+04 2.34769e+01 5.86742e+01 -8.91634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.50489e+04 -1.23423e+05 3.03747e+04 -9.30480e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 7.47380e+01 1.92277e-04 DD step 182899999 load imb.: force 21.7% Step Time Lambda 182900000 3658000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15459e+03 1.19626e+04 1.65278e+01 6.67191e+01 -8.90219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46368e+04 -1.51836e+04 -1.23642e+05 3.08959e+04 -9.27459e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 5.29488e+01 2.10225e-04 DD step 182904999 load imb.: force 18.6% Step Time Lambda 182905000 3658100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12753e+03 1.18715e+04 1.26520e+01 5.78490e+01 -8.93528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38246e+04 -1.51220e+04 -1.23230e+05 3.10357e+04 -9.21942e+04 Temperature Pressure (bar) Constr. rmsd 3.03967e+02 1.09640e+01 1.82841e-04 DD step 182909999 load imb.: force 19.0% Step Time Lambda 182910000 3658200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97094e+03 1.15569e+04 8.47861e+00 3.84816e+01 -8.92454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35139e+04 -1.48604e+04 -1.23045e+05 3.05780e+04 -9.24669e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 1.88364e+01 1.90265e-04 DD step 182914999 load imb.: force 22.9% Step Time Lambda 182915000 3658300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89543e+03 1.19859e+04 1.60805e+01 4.82079e+01 -8.96640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39114e+04 -1.49746e+04 -1.23604e+05 3.11706e+04 -9.24339e+04 Temperature Pressure (bar) Constr. rmsd 3.05288e+02 -4.83986e+01 2.00156e-04 DD step 182919999 load imb.: force 22.3% Step Time Lambda 182920000 3658400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25408e+03 1.19624e+04 1.95139e+01 6.51462e+01 -8.92239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39374e+04 -1.51617e+04 -1.23022e+05 3.04915e+04 -9.25303e+04 Temperature Pressure (bar) Constr. rmsd 2.98637e+02 -4.78471e+01 1.88578e-04 DD step 182924999 load imb.: force 20.6% Step Time Lambda 182925000 3658500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91469e+03 1.19982e+04 1.64461e+01 7.11087e+01 -8.90156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50236e+04 -1.49777e+04 -1.24016e+05 3.10877e+04 -9.29287e+04 Temperature Pressure (bar) Constr. rmsd 3.04477e+02 1.15591e+00 2.05578e-04 Writing checkpoint, step 182926170 at Tue Apr 7 22:07:38 2015 DD step 182929999 load imb.: force 21.9% Step Time Lambda 182930000 3658600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05727e+03 1.18697e+04 1.24721e+01 5.16207e+01 -8.98572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36133e+04 -1.50709e+04 -1.23550e+05 3.05235e+04 -9.30268e+04 Temperature Pressure (bar) Constr. rmsd 2.98950e+02 -2.54232e+01 1.93052e-04 DD step 182934999 load imb.: force 20.9% Step Time Lambda 182935000 3658700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07230e+03 1.17511e+04 1.17725e+01 7.43719e+01 -8.92020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34912e+04 -1.49934e+04 -1.22777e+05 3.06240e+04 -9.21532e+04 Temperature Pressure (bar) Constr. rmsd 2.99934e+02 2.23027e+01 1.92162e-04 DD step 182939999 load imb.: force 20.4% Step Time Lambda 182940000 3658800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00129e+03 1.18741e+04 2.39635e+01 6.32030e+01 -8.90357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37959e+04 -1.50804e+04 -1.22950e+05 3.09204e+04 -9.20291e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 2.87714e+01 1.88719e-04 DD step 182944999 load imb.: force 20.9% Step Time Lambda 182945000 3658900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96989e+03 1.17836e+04 1.62555e+01 5.10034e+01 -8.92826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39014e+04 -1.50289e+04 -1.23392e+05 3.06471e+04 -9.27451e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 7.13073e+01 2.05734e-04 DD step 182949999 load imb.: force 21.7% Step Time Lambda 182950000 3659000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93389e+03 1.18964e+04 2.10820e+01 4.99926e+01 -8.91702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43165e+04 -1.49933e+04 -1.23579e+05 3.12685e+04 -9.23101e+04 Temperature Pressure (bar) Constr. rmsd 3.06247e+02 3.89805e+01 1.96544e-04 DD step 182954999 load imb.: force 19.8% Step Time Lambda 182955000 3659100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93790e+03 1.20853e+04 1.80493e+01 6.14575e+01 -8.86162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43374e+04 -1.49879e+04 -1.22839e+05 3.11939e+04 -9.16450e+04 Temperature Pressure (bar) Constr. rmsd 3.05516e+02 -4.54788e+01 2.06871e-04 DD step 182959999 load imb.: force 22.3% Step Time Lambda 182960000 3659200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89594e+03 1.20597e+04 2.24322e+01 8.26580e+01 -8.94228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40022e+04 -1.49286e+04 -1.23293e+05 3.08349e+04 -9.24580e+04 Temperature Pressure (bar) Constr. rmsd 3.02000e+02 5.93345e+01 1.91193e-04 DD step 182964999 load imb.: force 20.1% Step Time Lambda 182965000 3659300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78586e+03 1.20045e+04 1.62926e+01 4.68950e+01 -8.90071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37386e+04 -1.50127e+04 -1.22905e+05 3.07242e+04 -9.21807e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 6.23981e+01 2.09458e-04 DD step 182969999 load imb.: force 22.5% Step Time Lambda 182970000 3659400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87198e+03 1.20169e+04 9.73413e+00 6.89057e+01 -8.88645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38836e+04 -1.49386e+04 -1.22719e+05 3.06071e+04 -9.21121e+04 Temperature Pressure (bar) Constr. rmsd 2.99769e+02 -1.01086e+02 2.09604e-04 DD step 182974999 load imb.: force 21.8% Step Time Lambda 182975000 3659500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04519e+03 1.19604e+04 1.18798e+01 6.22706e+01 -8.97018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36783e+04 -1.49996e+04 -1.23300e+05 3.09017e+04 -9.23983e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 -2.88656e+01 2.04147e-04 DD step 182979999 load imb.: force 22.3% Step Time Lambda 182980000 3659600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98396e+03 1.20998e+04 2.32403e+01 4.86778e+01 -8.95347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47558e+04 -1.50408e+04 -1.24176e+05 3.05825e+04 -9.35931e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 6.62240e+01 1.90656e-04 DD step 182984999 load imb.: force 21.3% Step Time Lambda 182985000 3659700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10281e+03 1.19209e+04 1.35967e+01 6.08262e+01 -8.92290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40353e+04 -1.49569e+04 -1.23123e+05 3.05969e+04 -9.25262e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 -1.03496e+01 2.04100e-04 DD step 182989999 load imb.: force 22.3% Step Time Lambda 182990000 3659800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06878e+03 1.20423e+04 1.03722e+01 5.85378e+01 -8.94994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37276e+04 -1.50406e+04 -1.23088e+05 3.06689e+04 -9.24186e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 -8.96226e+00 1.90614e-04 DD step 182994999 load imb.: force 21.5% Step Time Lambda 182995000 3659900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09760e+03 1.18846e+04 1.59044e+01 7.48091e+01 -8.95280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38599e+04 -1.49489e+04 -1.23264e+05 3.03850e+04 -9.28788e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 7.02343e+00 1.85114e-04 DD step 182999999 load imb.: force 22.1% Step Time Lambda 183000000 3660000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08926e+03 1.17590e+04 1.47506e+01 4.65188e+01 -8.98137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33929e+04 -1.50854e+04 -1.23382e+05 3.06409e+04 -9.27415e+04 Temperature Pressure (bar) Constr. rmsd 3.00101e+02 -5.89133e+01 2.07425e-04 DD step 183004999 load imb.: force 27.1% Step Time Lambda 183005000 3660100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07282e+03 1.18144e+04 1.70063e+01 1.02789e+02 -8.93961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.50871e+04 -1.23721e+05 3.04356e+04 -9.32856e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 3.01967e+01 2.00674e-04 DD step 183009999 load imb.: force 22.7% Step Time Lambda 183010000 3660200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08714e+03 1.19015e+04 1.72033e+01 5.33843e+01 -8.98036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33264e+04 -1.49140e+04 -1.22985e+05 3.10141e+04 -9.19706e+04 Temperature Pressure (bar) Constr. rmsd 3.03756e+02 -6.81944e+01 2.03713e-04 DD step 183014999 load imb.: force 24.2% Step Time Lambda 183015000 3660300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94617e+03 1.18501e+04 1.69222e+01 4.65401e+01 -8.92956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42546e+04 -1.49687e+04 -1.23659e+05 3.07032e+04 -9.29560e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 1.24241e+01 2.00252e-04 DD step 183019999 load imb.: force 23.8% Step Time Lambda 183020000 3660400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05473e+03 1.17714e+04 1.48315e+01 6.63148e+01 -8.97224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37045e+04 -1.48381e+04 -1.23358e+05 3.07608e+04 -9.25970e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 -1.07595e+01 2.10429e-04 DD step 183024999 load imb.: force 23.4% Step Time Lambda 183025000 3660500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09663e+03 1.18337e+04 1.54091e+01 7.95561e+01 -8.98768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41139e+04 -1.51040e+04 -1.24069e+05 3.05102e+04 -9.35593e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 2.61038e+01 1.95569e-04 DD step 183029999 load imb.: force 24.9% Step Time Lambda 183030000 3660600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96368e+03 1.20156e+04 1.02781e+01 3.79819e+01 -8.89905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41989e+04 -1.49975e+04 -1.23159e+05 3.01759e+04 -9.29834e+04 Temperature Pressure (bar) Constr. rmsd 2.95546e+02 7.57570e+01 1.92963e-04 DD step 183034999 load imb.: force 19.7% Step Time Lambda 183035000 3660700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11849e+03 1.19798e+04 2.53386e+01 7.24483e+01 -8.94750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45146e+04 -1.50988e+04 -1.23892e+05 3.07270e+04 -9.31653e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 4.07308e+00 2.02992e-04 DD step 183039999 load imb.: force 23.1% Step Time Lambda 183040000 3660800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12387e+03 1.18767e+04 1.66989e+01 4.32714e+01 -8.88232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34390e+04 -1.49606e+04 -1.22162e+05 3.06936e+04 -9.14686e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 -9.26868e+01 2.01033e-04 DD step 183044999 load imb.: force 21.6% Step Time Lambda 183045000 3660900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08361e+03 1.19432e+04 1.51808e+01 6.34357e+01 -8.90746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35340e+04 -1.51250e+04 -1.22628e+05 3.08731e+04 -9.17551e+04 Temperature Pressure (bar) Constr. rmsd 3.02374e+02 -7.06098e+00 2.03916e-04 DD step 183049999 load imb.: force 21.6% Step Time Lambda 183050000 3661000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21864e+03 1.20334e+04 2.55846e+01 3.82889e+01 -8.88014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40835e+04 -1.50394e+04 -1.22608e+05 3.04507e+04 -9.21578e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 1.09226e+02 1.90986e-04 DD step 183054999 load imb.: force 22.9% Step Time Lambda 183055000 3661100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01884e+03 1.18701e+04 1.90781e+01 6.96330e+01 -8.92318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38297e+04 -1.48645e+04 -1.22948e+05 3.06287e+04 -9.23196e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 -4.48535e+01 1.89035e-04 DD step 183059999 load imb.: force 21.2% Step Time Lambda 183060000 3661200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07709e+03 1.19104e+04 8.47179e+00 6.07167e+01 -8.89570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42831e+04 -1.49489e+04 -1.23132e+05 3.09321e+04 -9.22003e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 -4.31106e+01 2.00610e-04 DD step 183064999 load imb.: force 21.8% Step Time Lambda 183065000 3661300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14150e+03 1.18951e+04 1.47826e+01 4.83901e+01 -8.94405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38475e+04 -1.50283e+04 -1.23217e+05 3.04629e+04 -9.27537e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 -1.12110e+02 2.00891e-04 DD step 183069999 load imb.: force 24.5% Step Time Lambda 183070000 3661400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94283e+03 1.19573e+04 1.61107e+01 5.76736e+01 -8.89803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45245e+04 -1.49626e+04 -1.23493e+05 3.09426e+04 -9.25509e+04 Temperature Pressure (bar) Constr. rmsd 3.03055e+02 6.68930e+01 1.92903e-04 DD step 183074999 load imb.: force 20.3% Step Time Lambda 183075000 3661500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98967e+03 1.20328e+04 1.85335e+01 4.91270e+01 -8.90330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41350e+04 -1.49703e+04 -1.23048e+05 3.07180e+04 -9.23303e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 -3.71392e+00 1.93171e-04 DD step 183079999 load imb.: force 18.8% Step Time Lambda 183080000 3661600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87689e+03 1.21437e+04 1.78437e+01 6.05736e+01 -8.95364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44305e+04 -1.51468e+04 -1.24015e+05 3.05271e+04 -9.34876e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 4.05194e+01 1.93318e-04 DD step 183084999 load imb.: force 22.4% Step Time Lambda 183085000 3661700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82582e+03 1.18174e+04 7.15569e+00 6.90950e+01 -8.93649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34600e+04 -1.48653e+04 -1.22971e+05 3.02027e+04 -9.27681e+04 Temperature Pressure (bar) Constr. rmsd 2.95808e+02 -4.06925e+01 1.94311e-04 DD step 183089999 load imb.: force 22.4% Step Time Lambda 183090000 3661800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09785e+03 1.18445e+04 2.60926e+01 5.17768e+01 -8.95431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38705e+04 -1.48500e+04 -1.23243e+05 3.05402e+04 -9.27032e+04 Temperature Pressure (bar) Constr. rmsd 2.99114e+02 -5.60241e+01 1.84857e-04 DD step 183094999 load imb.: force 23.8% Step Time Lambda 183095000 3661900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18380e+03 1.20246e+04 1.55099e+01 4.63056e+01 -8.95096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37455e+04 -1.51273e+04 -1.23112e+05 3.04761e+04 -9.26362e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -1.05924e+02 1.90726e-04 DD step 183099999 load imb.: force 23.0% Step Time Lambda 183100000 3662000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05699e+03 1.18765e+04 1.14304e+01 4.74629e+01 -8.94916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.50528e+04 -1.23583e+05 3.05937e+04 -9.29898e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 -5.51065e+01 1.84618e-04 DD step 183104999 load imb.: force 20.6% Step Time Lambda 183105000 3662100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93737e+03 1.17931e+04 2.45472e+01 5.06473e+01 -8.91252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38660e+04 -1.49832e+04 -1.23169e+05 3.02846e+04 -9.28842e+04 Temperature Pressure (bar) Constr. rmsd 2.96611e+02 -3.09958e+01 1.89394e-04 DD step 183109999 load imb.: force 23.3% Step Time Lambda 183110000 3662200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27489e+03 1.19371e+04 3.32209e+01 5.36588e+01 -8.91024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42636e+04 -1.49796e+04 -1.23047e+05 3.08941e+04 -9.21527e+04 Temperature Pressure (bar) Constr. rmsd 3.02580e+02 1.61979e+02 1.90502e-04 DD step 183114999 load imb.: force 19.8% Step Time Lambda 183115000 3662300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20616e+03 1.19603e+04 1.60403e+01 3.94226e+01 -8.94167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40907e+04 -1.50547e+04 -1.23340e+05 3.08674e+04 -9.24728e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 1.18336e+02 2.12698e-04 DD step 183119999 load imb.: force 22.8% Step Time Lambda 183120000 3662400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92995e+03 1.19120e+04 1.73507e+01 7.01061e+01 -8.94727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39224e+04 -1.51182e+04 -1.23584e+05 3.11446e+04 -9.24393e+04 Temperature Pressure (bar) Constr. rmsd 3.05034e+02 6.84603e+00 1.87569e-04 DD step 183124999 load imb.: force 23.3% Step Time Lambda 183125000 3662500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08914e+03 1.19102e+04 1.43843e+01 6.14976e+01 -8.89493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44638e+04 -1.50650e+04 -1.23403e+05 3.04211e+04 -9.29818e+04 Temperature Pressure (bar) Constr. rmsd 2.97947e+02 1.42958e+02 1.99530e-04 DD step 183129999 load imb.: force 20.6% Step Time Lambda 183130000 3662600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00081e+03 1.18485e+04 1.30217e+01 6.42439e+01 -8.94393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40218e+04 -1.50943e+04 -1.23629e+05 3.07630e+04 -9.28660e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 4.28262e+00 1.97868e-04 DD step 183134999 load imb.: force 21.6% Step Time Lambda 183135000 3662700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22145e+03 1.20137e+04 2.61962e+01 6.55483e+01 -8.96747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41002e+04 -1.50912e+04 -1.23539e+05 3.08853e+04 -9.26538e+04 Temperature Pressure (bar) Constr. rmsd 3.02494e+02 -3.32056e+01 1.92853e-04 DD step 183139999 load imb.: force 23.2% Step Time Lambda 183140000 3662800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20206e+03 1.20222e+04 1.41942e+01 5.99813e+01 -8.95750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39014e+04 -1.50643e+04 -1.23242e+05 3.11389e+04 -9.21035e+04 Temperature Pressure (bar) Constr. rmsd 3.04977e+02 1.83576e+01 1.96351e-04 DD step 183144999 load imb.: force 19.7% Step Time Lambda 183145000 3662900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00494e+03 1.17002e+04 3.47997e+01 6.33096e+01 -8.96160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39607e+04 -1.49776e+04 -1.23751e+05 3.08630e+04 -9.28880e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -1.72414e+01 1.93484e-04 DD step 183149999 load imb.: force 21.2% Step Time Lambda 183150000 3663000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09468e+03 1.17674e+04 3.18450e+01 6.46030e+01 -8.97818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34348e+04 -1.49500e+04 -1.23208e+05 3.05389e+04 -9.26692e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 1.28098e+02 1.84211e-04 DD step 183154999 load imb.: force 22.3% Step Time Lambda 183155000 3663100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78627e+03 1.18036e+04 3.29352e+01 4.65568e+01 -8.88242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40820e+04 -1.49163e+04 -1.23153e+05 3.05154e+04 -9.26377e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 -2.12688e+01 1.94833e-04 DD step 183159999 load imb.: force 19.0% Step Time Lambda 183160000 3663200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02452e+03 1.18107e+04 1.98760e+01 5.90857e+01 -8.87347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37472e+04 -1.48503e+04 -1.22418e+05 3.05823e+04 -9.18358e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 -3.41893e+01 1.96660e-04 DD step 183164999 load imb.: force 21.8% Step Time Lambda 183165000 3663300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16721e+03 1.19156e+04 2.15847e+01 8.49954e+01 -8.94501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40174e+04 -1.49773e+04 -1.23255e+05 3.08175e+04 -9.24378e+04 Temperature Pressure (bar) Constr. rmsd 3.01830e+02 6.96076e+01 1.97918e-04 DD step 183169999 load imb.: force 19.4% Step Time Lambda 183170000 3663400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11772e+03 1.17882e+04 3.02176e+01 4.78847e+01 -8.93962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43472e+04 -1.50089e+04 -1.23768e+05 3.10305e+04 -9.27378e+04 Temperature Pressure (bar) Constr. rmsd 3.03916e+02 -9.31110e+01 2.03250e-04 DD step 183174999 load imb.: force 21.7% Step Time Lambda 183175000 3663500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18765e+03 1.19113e+04 2.98477e+01 7.36513e+01 -8.96130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45479e+04 -1.51420e+04 -1.24101e+05 3.04064e+04 -9.36941e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 1.41076e+01 1.97999e-04 DD step 183179999 load imb.: force 20.8% Step Time Lambda 183180000 3663600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08804e+03 1.17286e+04 1.20313e+01 5.47485e+01 -8.95540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35560e+04 -1.49528e+04 -1.23179e+05 3.05935e+04 -9.25859e+04 Temperature Pressure (bar) Constr. rmsd 2.99636e+02 5.89716e+01 1.95784e-04 DD step 183184999 load imb.: force 19.5% Step Time Lambda 183185000 3663700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08226e+03 1.19767e+04 2.20351e+01 8.88038e+01 -8.90873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41112e+04 -1.49854e+04 -1.23014e+05 3.09084e+04 -9.21057e+04 Temperature Pressure (bar) Constr. rmsd 3.02720e+02 -4.72909e+01 1.91484e-04 DD step 183189999 load imb.: force 23.3% Step Time Lambda 183190000 3663800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99903e+03 1.17929e+04 4.12916e+01 5.90859e+01 -8.93467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33263e+04 -1.50798e+04 -1.22860e+05 3.09475e+04 -9.19130e+04 Temperature Pressure (bar) Constr. rmsd 3.03103e+02 -6.86135e+01 2.14623e-04 DD step 183194999 load imb.: force 23.0% Step Time Lambda 183195000 3663900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96368e+03 1.19372e+04 1.88758e+01 5.84124e+01 -8.95425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40783e+04 -1.50921e+04 -1.23735e+05 3.03975e+04 -9.33372e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 7.12972e+00 1.87190e-04 DD step 183199999 load imb.: force 20.9% Step Time Lambda 183200000 3664000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87142e+03 1.18611e+04 6.44659e+00 7.29593e+01 -8.87406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29970e+04 -1.48669e+04 -1.21793e+05 3.02035e+04 -9.15891e+04 Temperature Pressure (bar) Constr. rmsd 2.95816e+02 -7.67495e+01 1.90051e-04 DD step 183204999 load imb.: force 20.6% Step Time Lambda 183205000 3664100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23427e+03 1.20459e+04 2.30020e+01 4.45577e+01 -8.98586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37496e+04 -1.50808e+04 -1.23341e+05 2.99515e+04 -9.33899e+04 Temperature Pressure (bar) Constr. rmsd 2.93348e+02 -1.18763e+02 1.87263e-04 DD step 183209999 load imb.: force 20.1% Step Time Lambda 183210000 3664200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99370e+03 1.19260e+04 2.44501e+01 4.66204e+01 -8.90360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39863e+04 -1.49317e+04 -1.22963e+05 3.06953e+04 -9.22679e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 -3.08502e+01 1.95469e-04 DD step 183214999 load imb.: force 25.2% Step Time Lambda 183215000 3664300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12662e+03 1.18059e+04 1.48713e+01 7.93924e+01 -8.94039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.49021e+04 -1.23534e+05 3.08011e+04 -9.27326e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 -4.11687e+01 1.95346e-04 DD step 183219999 load imb.: force 22.6% Step Time Lambda 183220000 3664400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22238e+03 1.18971e+04 1.50206e+01 5.32224e+01 -8.91825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35120e+04 -1.49668e+04 -1.22474e+05 3.04054e+04 -9.20682e+04 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 -5.55713e+01 1.88024e-04 DD step 183224999 load imb.: force 18.5% Step Time Lambda 183225000 3664500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00390e+03 1.18790e+04 1.14365e+01 5.17291e+01 -8.87855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42803e+04 -1.50493e+04 -1.23169e+05 3.04801e+04 -9.26889e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 6.28379e+01 1.92166e-04 DD step 183229999 load imb.: force 23.8% Step Time Lambda 183230000 3664600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10358e+03 1.16286e+04 2.14299e+01 8.23279e+01 -8.89917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35202e+04 -1.50520e+04 -1.22728e+05 3.09364e+04 -9.17915e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 1.26481e+01 1.92305e-04 DD step 183234999 load imb.: force 22.4% Step Time Lambda 183235000 3664700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16959e+03 1.20266e+04 1.41367e+01 5.87342e+01 -8.90306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46323e+04 -1.52052e+04 -1.23599e+05 3.07504e+04 -9.28486e+04 Temperature Pressure (bar) Constr. rmsd 3.01172e+02 5.40444e+01 2.07788e-04 DD step 183239999 load imb.: force 20.1% Step Time Lambda 183240000 3664800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97462e+03 1.18923e+04 1.35336e+01 7.19556e+01 -8.94002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39635e+04 -1.50275e+04 -1.23439e+05 3.08672e+04 -9.25716e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 -1.01578e+01 1.98658e-04 DD step 183244999 load imb.: force 21.8% Step Time Lambda 183245000 3664900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08426e+03 1.20177e+04 1.77471e+01 6.68607e+01 -8.91711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38917e+04 -1.51151e+04 -1.22991e+05 3.06349e+04 -9.23565e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 7.41089e+00 2.04888e-04 DD step 183249999 load imb.: force 19.7% Step Time Lambda 183250000 3665000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12890e+03 1.22272e+04 2.18528e+01 9.26237e+01 -8.92289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48217e+04 -1.51824e+04 -1.23762e+05 3.03852e+04 -9.33771e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 -7.44810e+01 1.95144e-04 DD step 183254999 load imb.: force 20.7% Step Time Lambda 183255000 3665100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26710e+03 1.16557e+04 1.23625e+01 6.86900e+01 -8.94014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.50322e+04 -1.23312e+05 3.10391e+04 -9.22728e+04 Temperature Pressure (bar) Constr. rmsd 3.04000e+02 2.52517e+00 1.97894e-04 DD step 183259999 load imb.: force 22.8% Step Time Lambda 183260000 3665200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08653e+03 1.16980e+04 1.79330e+01 5.14099e+01 -8.89941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41473e+04 -1.48300e+04 -1.23118e+05 3.05593e+04 -9.25583e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 3.74064e+01 1.90108e-04 DD step 183264999 load imb.: force 22.2% Step Time Lambda 183265000 3665300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93172e+03 1.18336e+04 7.63248e+00 6.19879e+01 -8.95092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36188e+04 -1.50662e+04 -1.23359e+05 3.06232e+04 -9.27359e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 -4.01853e+01 1.96333e-04 DD step 183269999 load imb.: force 23.5% Step Time Lambda 183270000 3665400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13818e+03 1.16857e+04 1.88755e+01 5.56979e+01 -9.00205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35757e+04 -1.48980e+04 -1.23596e+05 3.03542e+04 -9.32415e+04 Temperature Pressure (bar) Constr. rmsd 2.97293e+02 -7.00572e+01 1.88898e-04 DD step 183274999 load imb.: force 24.0% Step Time Lambda 183275000 3665500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11985e+03 1.18502e+04 2.41032e+01 5.77733e+01 -8.89592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.50266e+04 -1.23576e+05 3.05021e+04 -9.30736e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 3.96887e+01 1.94618e-04 DD step 183279999 load imb.: force 21.0% Step Time Lambda 183280000 3665600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11653e+03 1.21512e+04 3.44034e+01 5.54877e+01 -8.92281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47301e+04 -1.51905e+04 -1.23791e+05 3.06543e+04 -9.31368e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 -5.80148e+01 2.05269e-04 DD step 183284999 load imb.: force 20.9% Step Time Lambda 183285000 3665700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99895e+03 1.16501e+04 1.74419e+01 5.47326e+01 -8.94162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33253e+04 -1.49666e+04 -1.22987e+05 3.08012e+04 -9.21855e+04 Temperature Pressure (bar) Constr. rmsd 3.01671e+02 -2.01121e+01 2.00261e-04 DD step 183289999 load imb.: force 22.3% Step Time Lambda 183290000 3665800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21557e+03 1.18759e+04 1.66837e+01 7.05104e+01 -8.92629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42723e+04 -1.50657e+04 -1.23422e+05 3.09210e+04 -9.25012e+04 Temperature Pressure (bar) Constr. rmsd 3.02843e+02 1.00060e+02 2.06939e-04 DD step 183294999 load imb.: force 22.5% Step Time Lambda 183295000 3665900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17218e+03 1.18544e+04 1.55252e+01 7.33341e+01 -8.93808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40930e+04 -1.51395e+04 -1.23498e+05 3.08347e+04 -9.26630e+04 Temperature Pressure (bar) Constr. rmsd 3.01999e+02 3.32980e+01 2.02662e-04 DD step 183299999 load imb.: force 22.6% Step Time Lambda 183300000 3666000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07941e+03 1.17868e+04 1.77463e+01 4.77971e+01 -8.88288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44517e+04 -1.51471e+04 -1.23496e+05 3.05851e+04 -9.29108e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 6.67006e+00 1.96442e-04 DD step 183304999 load imb.: force 23.0% Step Time Lambda 183305000 3666100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17278e+03 1.19403e+04 2.35603e+01 8.09706e+01 -8.92123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37053e+04 -1.50638e+04 -1.22764e+05 3.06814e+04 -9.20825e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 -1.39997e+01 1.91185e-04 DD step 183309999 load imb.: force 22.8% Step Time Lambda 183310000 3666200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11179e+03 1.19235e+04 1.25420e+01 6.46352e+01 -8.96852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38173e+04 -1.51548e+04 -1.23545e+05 3.05881e+04 -9.29568e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 -1.23836e+02 1.96690e-04 DD step 183314999 load imb.: force 21.6% Step Time Lambda 183315000 3666300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24513e+03 1.19191e+04 3.24566e+01 4.33950e+01 -8.97386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35816e+04 -1.50574e+04 -1.23138e+05 3.02396e+04 -9.28979e+04 Temperature Pressure (bar) Constr. rmsd 2.96170e+02 -1.25864e+01 1.85683e-04 DD step 183319999 load imb.: force 21.5% Step Time Lambda 183320000 3666400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13235e+03 1.18894e+04 2.40876e+01 5.49168e+01 -8.92201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45452e+04 -1.51247e+04 -1.23789e+05 3.05499e+04 -9.32394e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 8.58724e+01 1.95544e-04 DD step 183324999 load imb.: force 19.8% Step Time Lambda 183325000 3666500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17195e+03 1.19872e+04 3.93791e+01 8.14538e+01 -8.90307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42077e+04 -1.50565e+04 -1.23015e+05 3.08212e+04 -9.21936e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 4.64249e+01 2.09564e-04 DD step 183329999 load imb.: force 23.8% Step Time Lambda 183330000 3666600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09233e+03 1.21599e+04 1.39126e+01 5.22363e+01 -8.90770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41242e+04 -1.51688e+04 -1.23052e+05 3.05825e+04 -9.24690e+04 Temperature Pressure (bar) Constr. rmsd 2.99529e+02 -3.19362e+01 1.96778e-04 DD step 183334999 load imb.: force 23.0% Step Time Lambda 183335000 3666700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88536e+03 1.18619e+04 4.62162e+01 3.87523e+01 -8.96777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38351e+04 -1.50013e+04 -1.23682e+05 3.04978e+04 -9.31840e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -1.41655e+02 2.04134e-04 DD step 183339999 load imb.: force 21.0% Step Time Lambda 183340000 3666800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04644e+03 1.19533e+04 7.07416e+00 6.76869e+01 -8.90865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41354e+04 -1.50515e+04 -1.23199e+05 3.08840e+04 -9.23149e+04 Temperature Pressure (bar) Constr. rmsd 3.02481e+02 -4.71346e+00 1.88197e-04 DD step 183344999 load imb.: force 17.8% Step Time Lambda 183345000 3666900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20091e+03 1.17632e+04 2.00003e+01 4.98820e+01 -8.94801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42804e+04 -1.50055e+04 -1.23732e+05 3.08431e+04 -9.28889e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 -2.42320e+01 1.99252e-04 DD step 183349999 load imb.: force 22.0% Step Time Lambda 183350000 3667000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08007e+03 1.18193e+04 1.35704e+01 5.53463e+01 -8.94967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41470e+04 -1.50772e+04 -1.23753e+05 3.11008e+04 -9.26518e+04 Temperature Pressure (bar) Constr. rmsd 3.04605e+02 -3.08534e+01 1.88857e-04 DD step 183354999 load imb.: force 23.1% Step Time Lambda 183355000 3667100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97360e+03 1.17955e+04 1.05333e+01 6.73647e+01 -8.94682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39267e+04 -1.49134e+04 -1.23461e+05 3.09285e+04 -9.25328e+04 Temperature Pressure (bar) Constr. rmsd 3.02917e+02 -9.40143e+01 1.94697e-04 DD step 183359999 load imb.: force 20.2% Step Time Lambda 183360000 3667200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08387e+03 1.18946e+04 6.51816e+00 4.66276e+01 -8.94135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40406e+04 -1.51458e+04 -1.23568e+05 3.03527e+04 -9.32156e+04 Temperature Pressure (bar) Constr. rmsd 2.97277e+02 -4.11111e+01 1.88879e-04 DD step 183364999 load imb.: force 20.2% Step Time Lambda 183365000 3667300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15819e+03 1.21352e+04 2.00567e+01 4.98083e+01 -8.93783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38358e+04 -1.51575e+04 -1.23008e+05 3.07871e+04 -9.22212e+04 Temperature Pressure (bar) Constr. rmsd 3.01532e+02 -8.60026e+00 2.07934e-04 DD step 183369999 load imb.: force 22.0% Step Time Lambda 183370000 3667400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15135e+03 1.16502e+04 1.67867e+01 5.71999e+01 -8.91356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32363e+04 -1.48839e+04 -1.22380e+05 3.04656e+04 -9.19146e+04 Temperature Pressure (bar) Constr. rmsd 2.98383e+02 -2.13404e+01 1.92761e-04 DD step 183374999 load imb.: force 23.7% Step Time Lambda 183375000 3667500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16729e+03 1.16782e+04 1.59080e+01 6.31130e+01 -8.92978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39403e+04 -1.50790e+04 -1.23393e+05 3.07074e+04 -9.26853e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 1.13954e+02 2.04032e-04 DD step 183379999 load imb.: force 25.2% Step Time Lambda 183380000 3667600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13107e+03 1.20247e+04 1.98547e+01 6.12627e+01 -8.90691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39807e+04 -1.51470e+04 -1.22960e+05 3.04083e+04 -9.25516e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 -5.67016e+01 1.95321e-04 Writing checkpoint, step 183384335 at Tue Apr 7 22:22:38 2015 DD step 183384999 load imb.: force 25.0% Step Time Lambda 183385000 3667700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14797e+03 1.19900e+04 1.05248e+01 5.92735e+01 -8.94155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47509e+04 -1.51193e+04 -1.24078e+05 3.01683e+04 -9.39096e+04 Temperature Pressure (bar) Constr. rmsd 2.95472e+02 -4.00439e+01 1.94678e-04 DD step 183389999 load imb.: force 20.4% Step Time Lambda 183390000 3667800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24261e+03 1.18518e+04 1.38901e+01 6.06126e+01 -8.90668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38582e+04 -1.51723e+04 -1.22928e+05 3.05725e+04 -9.23560e+04 Temperature Pressure (bar) Constr. rmsd 2.99430e+02 -3.32329e+01 1.93640e-04 DD step 183394999 load imb.: force 20.8% Step Time Lambda 183395000 3667900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08150e+03 1.22749e+04 1.58310e+01 5.93742e+01 -8.99459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43814e+04 -1.52456e+04 -1.24141e+05 3.06914e+04 -9.34498e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -8.40420e+01 2.06154e-04 DD step 183399999 load imb.: force 21.6% Step Time Lambda 183400000 3668000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02088e+03 1.18235e+04 1.03333e+01 7.06438e+01 -8.96017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39611e+04 -1.49841e+04 -1.23622e+05 3.07059e+04 -9.29158e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -4.97166e+01 1.97148e-04 DD step 183404999 load imb.: force 25.1% Step Time Lambda 183405000 3668100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00013e+03 1.16613e+04 1.26216e+01 6.51390e+01 -8.91049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36425e+04 -1.48522e+04 -1.22860e+05 3.06680e+04 -9.21924e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 -1.76167e+01 1.92462e-04 DD step 183409999 load imb.: force 20.9% Step Time Lambda 183410000 3668200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04413e+03 1.19869e+04 7.14214e+00 4.85630e+01 -8.94371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42657e+04 -1.49662e+04 -1.23582e+05 3.06582e+04 -9.29241e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -9.31604e+00 1.97062e-04 DD step 183414999 load imb.: force 21.9% Step Time Lambda 183415000 3668300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97202e+03 1.18575e+04 1.84664e+01 5.69141e+01 -8.92184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41268e+04 -1.48768e+04 -1.23317e+05 3.04699e+04 -9.28472e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 -2.13943e+01 1.97072e-04 DD step 183419999 load imb.: force 21.4% Step Time Lambda 183420000 3668400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09737e+03 1.18114e+04 1.70462e+01 6.06399e+01 -8.87360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34801e+04 -1.48808e+04 -1.22110e+05 3.10793e+04 -9.10310e+04 Temperature Pressure (bar) Constr. rmsd 3.04394e+02 2.31731e+00 1.91883e-04 DD step 183424999 load imb.: force 21.0% Step Time Lambda 183425000 3668500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95239e+03 1.20635e+04 2.68965e+01 5.44531e+01 -8.91786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41573e+04 -1.50878e+04 -1.23326e+05 3.09086e+04 -9.24178e+04 Temperature Pressure (bar) Constr. rmsd 3.02722e+02 2.07976e+00 1.91105e-04 DD step 183429999 load imb.: force 20.9% Step Time Lambda 183430000 3668600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14879e+03 1.19935e+04 2.69963e+01 5.36372e+01 -8.87554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46877e+04 -1.51765e+04 -1.23397e+05 3.05799e+04 -9.28169e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 6.40189e+00 2.14926e-04 DD step 183434999 load imb.: force 20.1% Step Time Lambda 183435000 3668700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88721e+03 1.19362e+04 1.72136e+01 3.78589e+01 -8.95013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35756e+04 -1.49258e+04 -1.23124e+05 3.01677e+04 -9.29566e+04 Temperature Pressure (bar) Constr. rmsd 2.95466e+02 -2.06676e+01 1.85934e-04 DD step 183439999 load imb.: force 23.9% Step Time Lambda 183440000 3668800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07355e+03 1.19077e+04 1.36905e+01 5.35039e+01 -8.98388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39705e+04 -1.51064e+04 -1.23867e+05 3.08794e+04 -9.29879e+04 Temperature Pressure (bar) Constr. rmsd 3.02436e+02 2.62555e+01 1.93318e-04 DD step 183444999 load imb.: force 22.4% Step Time Lambda 183445000 3668900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95687e+03 1.20364e+04 1.90218e+01 5.62080e+01 -8.95441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41726e+04 -1.50463e+04 -1.23694e+05 3.09528e+04 -9.27417e+04 Temperature Pressure (bar) Constr. rmsd 3.03155e+02 1.29459e+02 2.05019e-04 DD step 183449999 load imb.: force 21.7% Step Time Lambda 183450000 3669000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21532e+03 1.20237e+04 9.96888e+00 9.04118e+01 -8.95264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42760e+04 -1.51934e+04 -1.23656e+05 3.04831e+04 -9.31733e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 -3.96872e+00 1.97914e-04 DD step 183454999 load imb.: force 20.4% Step Time Lambda 183455000 3669100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97972e+03 1.19505e+04 7.23244e+00 9.53665e+01 -8.92749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.50292e+04 -1.23156e+05 3.09719e+04 -9.21845e+04 Temperature Pressure (bar) Constr. rmsd 3.03342e+02 -1.02541e+02 1.99741e-04 DD step 183459999 load imb.: force 22.2% Step Time Lambda 183460000 3669200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06052e+03 1.18426e+04 2.26474e+01 7.38843e+01 -8.92071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33706e+04 -1.50336e+04 -1.22612e+05 3.09718e+04 -9.16400e+04 Temperature Pressure (bar) Constr. rmsd 3.03341e+02 5.52068e+01 1.95697e-04 DD step 183464999 load imb.: force 22.5% Step Time Lambda 183465000 3669300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02700e+03 1.20313e+04 2.06094e+01 6.70792e+01 -8.90402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44399e+04 -1.51401e+04 -1.23474e+05 3.07019e+04 -9.27724e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 2.28256e+01 1.95929e-04 DD step 183469999 load imb.: force 22.1% Step Time Lambda 183470000 3669400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97307e+03 1.20917e+04 2.07208e+01 5.65056e+01 -8.90253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47787e+04 -1.50679e+04 -1.23730e+05 3.03706e+04 -9.33594e+04 Temperature Pressure (bar) Constr. rmsd 2.97453e+02 2.28301e+01 1.96314e-04 DD step 183474999 load imb.: force 19.7% Step Time Lambda 183475000 3669500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98092e+03 1.15464e+04 2.27673e+01 7.80364e+01 -8.86659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36985e+04 -1.48040e+04 -1.22540e+05 3.02309e+04 -9.23094e+04 Temperature Pressure (bar) Constr. rmsd 2.96084e+02 1.44565e+02 1.84778e-04 DD step 183479999 load imb.: force 20.2% Step Time Lambda 183480000 3669600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29610e+03 1.20245e+04 2.27221e+01 7.57745e+01 -8.96339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43739e+04 -1.51320e+04 -1.23721e+05 3.03161e+04 -9.34045e+04 Temperature Pressure (bar) Constr. rmsd 2.96919e+02 7.59752e+01 1.91019e-04 DD step 183484999 load imb.: force 19.7% Step Time Lambda 183485000 3669700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90439e+03 1.17766e+04 2.15054e+01 4.83449e+01 -8.89631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38405e+04 -1.49593e+04 -1.23012e+05 3.08207e+04 -9.21914e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 9.33782e+01 1.95332e-04 DD step 183489999 load imb.: force 23.5% Step Time Lambda 183490000 3669800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00825e+03 1.19860e+04 1.37440e+01 5.63008e+01 -8.95670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36166e+04 -1.51233e+04 -1.23243e+05 3.05157e+04 -9.27270e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 -2.65080e+01 1.98863e-04 DD step 183494999 load imb.: force 22.4% Step Time Lambda 183495000 3669900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11882e+03 1.18478e+04 1.56819e+01 7.32169e+01 -8.89487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39865e+04 -1.49509e+04 -1.22831e+05 3.06473e+04 -9.21832e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 2.78146e+01 1.91000e-04 DD step 183499999 load imb.: force 22.7% Step Time Lambda 183500000 3670000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91245e+03 1.17848e+04 1.77537e+01 4.87798e+01 -8.91743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30694e+04 -1.49525e+04 -1.22432e+05 3.13502e+04 -9.10822e+04 Temperature Pressure (bar) Constr. rmsd 3.07047e+02 -1.22635e+02 1.98858e-04 DD step 183504999 load imb.: force 23.0% Step Time Lambda 183505000 3670100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94461e+03 1.17522e+04 1.87968e+01 8.34427e+01 -8.90294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39493e+04 -1.50399e+04 -1.23220e+05 3.05139e+04 -9.27056e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 -5.90784e+01 1.91922e-04 DD step 183509999 load imb.: force 22.3% Step Time Lambda 183510000 3670200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05740e+03 1.19248e+04 1.21860e+01 5.13383e+01 -8.91694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36925e+04 -1.49333e+04 -1.22749e+05 3.06996e+04 -9.20499e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 -4.75409e+01 1.86777e-04 DD step 183514999 load imb.: force 22.0% Step Time Lambda 183515000 3670300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87120e+03 1.19172e+04 1.20554e+01 7.27548e+01 -8.90436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42709e+04 -1.49978e+04 -1.23439e+05 3.05613e+04 -9.28779e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 1.11493e+02 1.90157e-04 DD step 183519999 load imb.: force 22.9% Step Time Lambda 183520000 3670400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97316e+03 1.18180e+04 2.08740e+01 5.69483e+01 -8.88195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39157e+04 -1.49007e+04 -1.22767e+05 3.03541e+04 -9.24128e+04 Temperature Pressure (bar) Constr. rmsd 2.97291e+02 1.61303e+01 1.94366e-04 DD step 183524999 load imb.: force 24.4% Step Time Lambda 183525000 3670500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01498e+03 1.19474e+04 1.81735e+01 6.37296e+01 -8.87550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39128e+04 -1.50570e+04 -1.22680e+05 3.05528e+04 -9.21277e+04 Temperature Pressure (bar) Constr. rmsd 2.99237e+02 -5.51856e+01 2.00382e-04 DD step 183529999 load imb.: force 20.9% Step Time Lambda 183530000 3670600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96620e+03 1.17990e+04 1.23455e+01 4.19902e+01 -8.94131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34673e+04 -1.49733e+04 -1.23034e+05 3.00754e+04 -9.29587e+04 Temperature Pressure (bar) Constr. rmsd 2.94562e+02 4.81592e+01 1.96131e-04 DD step 183534999 load imb.: force 25.3% Step Time Lambda 183535000 3670700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04096e+03 1.18052e+04 3.15925e+01 7.46455e+01 -8.92244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34956e+04 -1.49488e+04 -1.22716e+05 3.06183e+04 -9.20981e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 -1.31254e+01 2.00947e-04 DD step 183539999 load imb.: force 20.9% Step Time Lambda 183540000 3670800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02529e+03 1.21581e+04 4.14563e+01 7.14995e+01 -8.90681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44070e+04 -1.51883e+04 -1.23367e+05 3.07121e+04 -9.26551e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 2.42032e+01 1.97187e-04 DD step 183544999 load imb.: force 21.6% Step Time Lambda 183545000 3670900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12269e+03 1.18632e+04 1.51675e+01 8.37348e+01 -8.95986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30764e+04 -1.49171e+04 -1.22507e+05 3.07364e+04 -9.17709e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 4.82811e+01 1.99690e-04 DD step 183549999 load imb.: force 19.7% Step Time Lambda 183550000 3671000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02288e+03 1.18083e+04 1.88734e+01 6.48678e+01 -8.87002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42706e+04 -1.49346e+04 -1.22990e+05 3.13019e+04 -9.16886e+04 Temperature Pressure (bar) Constr. rmsd 3.06574e+02 3.41083e+01 1.94051e-04 DD step 183554999 load imb.: force 21.4% Step Time Lambda 183555000 3671100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97583e+03 1.20439e+04 2.48050e+01 7.87007e+01 -8.89525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41307e+04 -1.51559e+04 -1.23116e+05 3.03182e+04 -9.27977e+04 Temperature Pressure (bar) Constr. rmsd 2.96940e+02 -2.26279e+01 1.83010e-04 DD step 183559999 load imb.: force 23.5% Step Time Lambda 183560000 3671200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92259e+03 1.20068e+04 2.36862e+01 6.91576e+01 -8.95553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41407e+04 -1.49732e+04 -1.23647e+05 3.09599e+04 -9.26871e+04 Temperature Pressure (bar) Constr. rmsd 3.03225e+02 -9.46257e+00 2.01687e-04 DD step 183564999 load imb.: force 22.0% Step Time Lambda 183565000 3671300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04438e+03 1.20741e+04 2.10486e+01 1.12617e+02 -8.91719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41034e+04 -1.50810e+04 -1.23104e+05 3.04982e+04 -9.26058e+04 Temperature Pressure (bar) Constr. rmsd 2.98702e+02 -5.42132e+01 2.00788e-04 DD step 183569999 load imb.: force 21.7% Step Time Lambda 183570000 3671400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03922e+03 1.20453e+04 2.35943e+01 7.00476e+01 -8.95308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44034e+04 -1.51918e+04 -1.23948e+05 3.09475e+04 -9.30004e+04 Temperature Pressure (bar) Constr. rmsd 3.03103e+02 7.53655e+01 1.97510e-04 DD step 183574999 load imb.: force 24.8% Step Time Lambda 183575000 3671500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03301e+03 1.20706e+04 2.36122e+01 4.92682e+01 -8.92734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40697e+04 -1.50972e+04 -1.23264e+05 3.08209e+04 -9.24428e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 -5.51767e+01 2.09387e-04 DD step 183579999 load imb.: force 22.5% Step Time Lambda 183580000 3671600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00660e+03 1.18379e+04 1.09987e+01 4.59607e+01 -8.91728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38714e+04 -1.49754e+04 -1.23118e+05 3.02946e+04 -9.28235e+04 Temperature Pressure (bar) Constr. rmsd 2.96708e+02 -5.48833e+01 1.91831e-04 DD step 183584999 load imb.: force 19.6% Step Time Lambda 183585000 3671700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20557e+03 1.20210e+04 1.94071e+01 4.76200e+01 -8.89392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45529e+04 -1.52412e+04 -1.23440e+05 3.06814e+04 -9.27583e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 -3.94704e+01 1.90048e-04 DD step 183589999 load imb.: force 22.2% Step Time Lambda 183590000 3671800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04805e+03 1.18353e+04 2.85560e+01 6.47474e+01 -8.94552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32935e+04 -1.50312e+04 -1.22803e+05 3.05346e+04 -9.22687e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 -2.25427e+01 1.98796e-04 DD step 183594999 load imb.: force 21.1% Step Time Lambda 183595000 3671900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20158e+03 1.21540e+04 1.22688e+01 4.57553e+01 -8.92844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44718e+04 -1.52348e+04 -1.23577e+05 3.06578e+04 -9.29197e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 -2.07614e+01 1.93396e-04 DD step 183599999 load imb.: force 21.8% Step Time Lambda 183600000 3672000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11184e+03 1.20703e+04 1.37404e+01 6.78725e+01 -8.98396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47066e+04 -1.52500e+04 -1.24533e+05 3.09712e+04 -9.35613e+04 Temperature Pressure (bar) Constr. rmsd 3.03335e+02 -4.51515e+01 2.00644e-04 DD step 183604999 load imb.: force 20.2% Step Time Lambda 183605000 3672100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08175e+03 1.19248e+04 1.34823e+01 7.58588e+01 -8.92531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46167e+04 -1.51027e+04 -1.23877e+05 3.08223e+04 -9.30544e+04 Temperature Pressure (bar) Constr. rmsd 3.01877e+02 -8.42922e+01 2.03253e-04 DD step 183609999 load imb.: force 24.5% Step Time Lambda 183610000 3672200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17419e+03 1.19165e+04 2.17295e+01 4.75569e+01 -8.89431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39925e+04 -1.50925e+04 -1.22868e+05 3.07020e+04 -9.21660e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 2.69613e+01 2.01211e-04 DD step 183614999 load imb.: force 25.1% Step Time Lambda 183615000 3672300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93841e+03 1.20002e+04 2.02489e+01 6.35560e+01 -8.88465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39688e+04 -1.51341e+04 -1.22927e+05 3.08723e+04 -9.20546e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 -3.20094e+01 1.99229e-04 DD step 183619999 load imb.: force 19.3% Step Time Lambda 183620000 3672400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79248e+03 1.19295e+04 2.01950e+01 5.07554e+01 -8.91685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39051e+04 -1.49194e+04 -1.23200e+05 3.10330e+04 -9.21670e+04 Temperature Pressure (bar) Constr. rmsd 3.03941e+02 -4.88777e+00 1.95167e-04 DD step 183624999 load imb.: force 22.8% Step Time Lambda 183625000 3672500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96868e+03 1.18998e+04 1.18037e+01 5.91242e+01 -8.89877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39824e+04 -1.51197e+04 -1.23150e+05 3.06329e+04 -9.25175e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 6.89814e+01 1.94014e-04 DD step 183629999 load imb.: force 24.2% Step Time Lambda 183630000 3672600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01960e+03 1.18812e+04 1.59056e+01 7.60193e+01 -8.91820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37813e+04 -1.48629e+04 -1.22834e+05 3.04605e+04 -9.23730e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 -9.98998e+01 1.86619e-04 DD step 183634999 load imb.: force 21.2% Step Time Lambda 183635000 3672700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18573e+03 1.19812e+04 1.62475e+01 5.42492e+01 -8.87636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.50571e+04 -1.22868e+05 3.11763e+04 -9.16912e+04 Temperature Pressure (bar) Constr. rmsd 3.05344e+02 1.06928e+01 1.92640e-04 DD step 183639999 load imb.: force 19.6% Step Time Lambda 183640000 3672800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98508e+03 1.19587e+04 1.44580e+01 5.76062e+01 -8.88528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43210e+04 -1.50806e+04 -1.23239e+05 3.05190e+04 -9.27195e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 2.23197e+01 1.99197e-04 DD step 183644999 load imb.: force 23.5% Step Time Lambda 183645000 3672900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89882e+03 1.18710e+04 1.99027e+01 8.13441e+01 -8.94591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42487e+04 -1.50541e+04 -1.23891e+05 3.07242e+04 -9.31666e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 5.03801e+01 1.90287e-04 DD step 183649999 load imb.: force 25.9% Step Time Lambda 183650000 3673000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19987e+03 1.18755e+04 7.70015e+00 5.56891e+01 -8.94792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35074e+04 -1.51219e+04 -1.22970e+05 3.05872e+04 -9.23825e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 1.73221e+01 2.09359e-04 DD step 183654999 load imb.: force 22.0% Step Time Lambda 183655000 3673100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79797e+03 1.19162e+04 7.17454e+00 6.33236e+01 -8.89288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38752e+04 -1.50130e+04 -1.23032e+05 3.10725e+04 -9.19599e+04 Temperature Pressure (bar) Constr. rmsd 3.04328e+02 3.42855e+01 2.01309e-04 DD step 183659999 load imb.: force 22.4% Step Time Lambda 183660000 3673200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14454e+03 1.20656e+04 2.37612e+01 5.10434e+01 -8.90134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47708e+04 -1.53027e+04 -1.23802e+05 3.08614e+04 -9.29405e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 8.93739e+01 1.97892e-04 DD step 183664999 load imb.: force 21.8% Step Time Lambda 183665000 3673300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02477e+03 1.17915e+04 1.94745e+01 5.22924e+01 -8.92859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40582e+04 -1.51419e+04 -1.23598e+05 3.04800e+04 -9.31179e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 8.62229e+01 1.97156e-04 DD step 183669999 load imb.: force 22.6% Step Time Lambda 183670000 3673400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12056e+03 1.16800e+04 1.97875e+01 7.21661e+01 -8.91930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36288e+04 -1.49689e+04 -1.22898e+05 3.02496e+04 -9.26487e+04 Temperature Pressure (bar) Constr. rmsd 2.96267e+02 9.75692e+01 1.84949e-04 DD step 183674999 load imb.: force 22.0% Step Time Lambda 183675000 3673500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00516e+03 1.21266e+04 1.42887e+01 7.40225e+01 -8.93448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44972e+04 -1.51310e+04 -1.23753e+05 3.06708e+04 -9.30821e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -6.99766e+01 1.93420e-04 DD step 183679999 load imb.: force 24.1% Step Time Lambda 183680000 3673600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15830e+03 1.20707e+04 2.07881e+01 6.12621e+01 -8.82050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46187e+04 -1.51197e+04 -1.22632e+05 3.02780e+04 -9.23544e+04 Temperature Pressure (bar) Constr. rmsd 2.96546e+02 -4.95263e+01 2.03236e-04 DD step 183684999 load imb.: force 21.9% Step Time Lambda 183685000 3673700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06915e+03 1.19318e+04 1.60028e+01 6.42824e+01 -8.86952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42003e+04 -1.51554e+04 -1.22970e+05 3.01567e+04 -9.28128e+04 Temperature Pressure (bar) Constr. rmsd 2.95358e+02 -1.84305e+01 1.97006e-04 DD step 183689999 load imb.: force 23.7% Step Time Lambda 183690000 3673800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13801e+03 1.18521e+04 1.11074e+01 6.44069e+01 -8.94599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.50951e+04 -1.24279e+05 3.04090e+04 -9.38703e+04 Temperature Pressure (bar) Constr. rmsd 2.97829e+02 5.80229e+00 1.93636e-04 DD step 183694999 load imb.: force 23.6% Step Time Lambda 183695000 3673900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98463e+03 1.19493e+04 7.22748e+00 6.34980e+01 -8.89480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42415e+04 -1.51441e+04 -1.23329e+05 3.07841e+04 -9.25450e+04 Temperature Pressure (bar) Constr. rmsd 3.01502e+02 -1.01163e+01 1.95238e-04 DD step 183699999 load imb.: force 21.2% Step Time Lambda 183700000 3674000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16210e+03 1.20419e+04 1.33946e+01 5.37400e+01 -8.93112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44505e+04 -1.50762e+04 -1.23567e+05 3.08184e+04 -9.27484e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 8.37291e+01 1.92661e-04 DD step 183704999 load imb.: force 23.9% Step Time Lambda 183705000 3674100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05908e+03 1.18999e+04 1.92260e+01 5.03814e+01 -8.92206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39713e+04 -1.51219e+04 -1.23285e+05 3.05723e+04 -9.27129e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 8.92609e+01 1.92695e-04 DD step 183709999 load imb.: force 22.7% Step Time Lambda 183710000 3674200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11499e+03 1.20133e+04 1.68878e+01 9.55715e+01 -8.88913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38131e+04 -1.50096e+04 -1.22473e+05 3.05590e+04 -9.19143e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 1.73170e+01 1.91821e-04 DD step 183714999 load imb.: force 21.3% Step Time Lambda 183715000 3674300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04075e+03 1.17733e+04 1.98454e+01 4.79290e+01 -8.93173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44454e+04 -1.49507e+04 -1.23832e+05 3.03859e+04 -9.34457e+04 Temperature Pressure (bar) Constr. rmsd 2.97603e+02 1.77096e+02 1.92498e-04 DD step 183719999 load imb.: force 20.2% Step Time Lambda 183720000 3674400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13264e+03 1.18419e+04 8.24161e+00 7.47860e+01 -8.98689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33607e+04 -1.49784e+04 -1.23150e+05 3.03766e+04 -9.27738e+04 Temperature Pressure (bar) Constr. rmsd 2.97512e+02 -4.92428e+01 1.98059e-04 DD step 183724999 load imb.: force 22.6% Step Time Lambda 183725000 3674500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10285e+03 1.17166e+04 1.74416e+01 5.65581e+01 -8.91776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33512e+04 -1.49455e+04 -1.22581e+05 3.02517e+04 -9.23292e+04 Temperature Pressure (bar) Constr. rmsd 2.96289e+02 4.99417e+01 1.92890e-04 DD step 183729999 load imb.: force 20.4% Step Time Lambda 183730000 3674600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21172e+03 1.19678e+04 1.06215e+01 6.78105e+01 -8.93433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47728e+04 -1.51752e+04 -1.24033e+05 3.00874e+04 -9.39460e+04 Temperature Pressure (bar) Constr. rmsd 2.94679e+02 3.71193e+01 1.92375e-04 DD step 183734999 load imb.: force 22.1% Step Time Lambda 183735000 3674700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95871e+03 1.18799e+04 1.93546e+01 4.95183e+01 -8.92761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40624e+04 -1.50614e+04 -1.23492e+05 3.10814e+04 -9.24111e+04 Temperature Pressure (bar) Constr. rmsd 3.04415e+02 3.70306e+01 1.94087e-04 DD step 183739999 load imb.: force 20.7% Step Time Lambda 183740000 3674800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99850e+03 1.18791e+04 1.18240e+01 6.67628e+01 -8.90608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37911e+04 -1.51067e+04 -1.23002e+05 3.08512e+04 -9.21513e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 1.47883e+00 1.95134e-04 DD step 183744999 load imb.: force 22.3% Step Time Lambda 183745000 3674900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10512e+03 1.19841e+04 1.39421e+01 6.33127e+01 -8.90792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40121e+04 -1.51692e+04 -1.23094e+05 3.06450e+04 -9.24489e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 4.13611e+01 2.04178e-04 DD step 183749999 load imb.: force 20.8% Step Time Lambda 183750000 3675000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90623e+03 1.16450e+04 1.04808e+01 6.58722e+01 -8.94088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35696e+04 -1.49010e+04 -1.23252e+05 3.10637e+04 -9.21881e+04 Temperature Pressure (bar) Constr. rmsd 3.04241e+02 -7.40758e+01 2.00454e-04 DD step 183754999 load imb.: force 21.9% Step Time Lambda 183755000 3675100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03735e+03 1.19808e+04 4.93602e+01 6.53913e+01 -8.94887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38743e+04 -1.49949e+04 -1.23225e+05 3.02351e+04 -9.29899e+04 Temperature Pressure (bar) Constr. rmsd 2.96126e+02 -2.79597e+00 1.98082e-04 DD step 183759999 load imb.: force 22.9% Step Time Lambda 183760000 3675200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91706e+03 1.15896e+04 2.45425e+01 5.01361e+01 -8.87252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37213e+04 -1.48287e+04 -1.22694e+05 3.08818e+04 -9.18120e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 1.66412e+02 1.97507e-04 DD step 183764999 load imb.: force 21.5% Step Time Lambda 183765000 3675300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93393e+03 1.19316e+04 1.20370e+01 6.62509e+01 -8.97572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39588e+04 -1.49710e+04 -1.23743e+05 3.10428e+04 -9.27003e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 -7.98711e+01 2.07521e-04 DD step 183769999 load imb.: force 21.4% Step Time Lambda 183770000 3675400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09402e+03 1.19529e+04 2.61856e+01 5.55521e+01 -8.95054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35884e+04 -1.50670e+04 -1.23032e+05 3.08490e+04 -9.21832e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 -8.20355e+01 1.95654e-04 DD step 183774999 load imb.: force 23.0% Step Time Lambda 183775000 3675500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91413e+03 1.20973e+04 2.81091e+01 6.79284e+01 -8.93200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43365e+04 -1.50738e+04 -1.23623e+05 3.09654e+04 -9.26575e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 -3.79225e+01 1.93649e-04 DD step 183779999 load imb.: force 21.1% Step Time Lambda 183780000 3675600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25583e+03 1.18198e+04 1.52598e+01 5.72813e+01 -8.92220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40032e+04 -1.50478e+04 -1.23125e+05 3.09301e+04 -9.21948e+04 Temperature Pressure (bar) Constr. rmsd 3.02933e+02 3.58812e+01 2.18522e-04 DD step 183784999 load imb.: force 22.9% Step Time Lambda 183785000 3675700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09375e+03 1.17662e+04 1.57052e+01 4.50158e+01 -8.91482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34842e+04 -1.50495e+04 -1.22761e+05 3.02091e+04 -9.25521e+04 Temperature Pressure (bar) Constr. rmsd 2.95871e+02 -7.27908e+01 1.87993e-04 DD step 183789999 load imb.: force 21.8% Step Time Lambda 183790000 3675800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87592e+03 1.18709e+04 2.31916e+01 6.31121e+01 -8.93903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34810e+04 -1.48913e+04 -1.22929e+05 3.09625e+04 -9.19670e+04 Temperature Pressure (bar) Constr. rmsd 3.03250e+02 1.02825e+01 2.08222e-04 DD step 183794999 load imb.: force 25.5% Step Time Lambda 183795000 3675900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97819e+03 1.18087e+04 1.53276e+01 4.21575e+01 -8.91497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40704e+04 -1.50607e+04 -1.23436e+05 3.10436e+04 -9.23929e+04 Temperature Pressure (bar) Constr. rmsd 3.04044e+02 -6.18203e+01 1.95739e-04 DD step 183799999 load imb.: force 21.5% Step Time Lambda 183800000 3676000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98895e+03 1.19467e+04 7.98227e+00 4.93588e+01 -8.94341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.49463e+04 -1.23269e+05 3.05710e+04 -9.26984e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 9.59507e+00 2.00269e-04 DD step 183804999 load imb.: force 21.8% Step Time Lambda 183805000 3676100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05092e+03 1.19506e+04 1.49527e+01 6.86886e+01 -8.91018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43899e+04 -1.50936e+04 -1.23500e+05 3.02768e+04 -9.32232e+04 Temperature Pressure (bar) Constr. rmsd 2.96535e+02 4.38820e+01 1.92730e-04 DD step 183809999 load imb.: force 23.7% Step Time Lambda 183810000 3676200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91432e+03 1.19563e+04 1.91595e+01 6.71071e+01 -8.93467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40291e+04 -1.50095e+04 -1.23428e+05 3.04340e+04 -9.29945e+04 Temperature Pressure (bar) Constr. rmsd 2.98074e+02 -6.09240e+01 1.88671e-04 DD step 183814999 load imb.: force 22.8% Step Time Lambda 183815000 3676300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88264e+03 1.19779e+04 2.12656e+01 5.78061e+01 -8.94269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38970e+04 -1.50910e+04 -1.23475e+05 3.06975e+04 -9.27778e+04 Temperature Pressure (bar) Constr. rmsd 3.00655e+02 9.50970e+01 2.01019e-04 DD step 183819999 load imb.: force 24.5% Step Time Lambda 183820000 3676400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13267e+03 1.19706e+04 2.15021e+01 7.33857e+01 -8.92357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44892e+04 -1.51374e+04 -1.23664e+05 3.10303e+04 -9.26338e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 -3.07254e+01 1.92836e-04 DD step 183824999 load imb.: force 22.9% Step Time Lambda 183825000 3676500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98042e+03 1.18962e+04 1.45146e+01 5.23571e+01 -8.97090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.49767e+04 -1.23825e+05 3.08354e+04 -9.29897e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 1.95857e+01 1.92076e-04 DD step 183829999 load imb.: force 23.0% Step Time Lambda 183830000 3676600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01353e+03 1.20410e+04 1.78940e+01 5.45879e+01 -8.88876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38332e+04 -1.50156e+04 -1.22609e+05 3.05839e+04 -9.20254e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 -8.38152e+01 1.98357e-04 DD step 183834999 load imb.: force 22.9% Step Time Lambda 183835000 3676700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98587e+03 1.18697e+04 1.22126e+01 5.58136e+01 -8.95343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35658e+04 -1.50030e+04 -1.23179e+05 3.01943e+04 -9.29852e+04 Temperature Pressure (bar) Constr. rmsd 2.95726e+02 -1.94862e+01 1.79874e-04 DD step 183839999 load imb.: force 19.3% Step Time Lambda 183840000 3676800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02264e+03 1.18047e+04 2.21958e+01 6.11918e+01 -8.88622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43823e+04 -1.49758e+04 -1.23310e+05 2.99998e+04 -9.33099e+04 Temperature Pressure (bar) Constr. rmsd 2.93821e+02 9.75383e+01 1.82132e-04 Writing checkpoint, step 183842445 at Tue Apr 7 22:37:38 2015 DD step 183844999 load imb.: force 20.2% Step Time Lambda 183845000 3676900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08992e+03 1.18686e+04 2.69970e+01 7.95281e+01 -8.91915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41172e+04 -1.51122e+04 -1.23356e+05 3.01665e+04 -9.31893e+04 Temperature Pressure (bar) Constr. rmsd 2.95454e+02 7.02220e+01 1.91119e-04 DD step 183849999 load imb.: force 21.0% Step Time Lambda 183850000 3677000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03313e+03 1.18909e+04 1.77711e+01 6.86988e+01 -8.89200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37874e+04 -1.51448e+04 -1.22842e+05 3.10942e+04 -9.17474e+04 Temperature Pressure (bar) Constr. rmsd 3.04540e+02 8.92170e+00 1.97179e-04 DD step 183854999 load imb.: force 22.3% Step Time Lambda 183855000 3677100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04854e+03 1.19756e+04 2.15822e+01 4.49950e+01 -8.93186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44798e+04 -1.51735e+04 -1.23881e+05 3.04042e+04 -9.34769e+04 Temperature Pressure (bar) Constr. rmsd 2.97782e+02 5.78964e+01 1.92516e-04 DD step 183859999 load imb.: force 22.6% Step Time Lambda 183860000 3677200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94576e+03 1.20443e+04 1.89727e+01 5.63409e+01 -8.94120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42599e+04 -1.51323e+04 -1.23739e+05 3.05215e+04 -9.32174e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 -4.27622e+01 1.95646e-04 DD step 183864999 load imb.: force 22.9% Step Time Lambda 183865000 3677300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10648e+03 1.17238e+04 2.02672e+01 6.86405e+01 -8.94793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36578e+04 -1.49608e+04 -1.23179e+05 3.04635e+04 -9.27151e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 -4.41013e+01 1.96558e-04 DD step 183869999 load imb.: force 22.5% Step Time Lambda 183870000 3677400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07027e+03 1.19612e+04 1.47075e+01 6.76646e+01 -8.93706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39247e+04 -1.51329e+04 -1.23314e+05 3.07348e+04 -9.25797e+04 Temperature Pressure (bar) Constr. rmsd 3.01020e+02 -4.06124e+01 1.96778e-04 DD step 183874999 load imb.: force 24.1% Step Time Lambda 183875000 3677500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83787e+03 1.20731e+04 2.91972e+01 6.39472e+01 -8.86789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43499e+04 -1.50208e+04 -1.23045e+05 3.11973e+04 -9.18482e+04 Temperature Pressure (bar) Constr. rmsd 3.05549e+02 4.48209e+01 2.12746e-04 DD step 183879999 load imb.: force 23.4% Step Time Lambda 183880000 3677600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19508e+03 1.20094e+04 3.68637e+01 7.24439e+01 -8.92143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38980e+04 -1.50859e+04 -1.22884e+05 3.10156e+04 -9.18688e+04 Temperature Pressure (bar) Constr. rmsd 3.03770e+02 8.51818e+01 1.89916e-04 DD step 183884999 load imb.: force 23.4% Step Time Lambda 183885000 3677700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00954e+03 1.18825e+04 1.77169e+01 6.02623e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32938e+04 -1.49094e+04 -1.22537e+05 3.09264e+04 -9.16110e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 -5.78838e+01 1.93806e-04 DD step 183889999 load imb.: force 20.1% Step Time Lambda 183890000 3677800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09003e+03 1.19152e+04 1.36208e+01 7.64432e+01 -8.85269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47131e+04 -1.50739e+04 -1.23219e+05 3.03237e+04 -9.28949e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 1.46328e+01 1.89288e-04 DD step 183894999 load imb.: force 21.9% Step Time Lambda 183895000 3677900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11486e+03 1.20714e+04 1.73969e+01 5.21070e+01 -8.87985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40142e+04 -1.51234e+04 -1.22680e+05 3.02702e+04 -9.24101e+04 Temperature Pressure (bar) Constr. rmsd 2.96470e+02 -6.45467e+01 1.96825e-04 DD step 183899999 load imb.: force 23.5% Step Time Lambda 183900000 3678000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98558e+03 1.18343e+04 1.36668e+01 5.89856e+01 -8.90880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41490e+04 -1.49451e+04 -1.23290e+05 3.09010e+04 -9.23886e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 1.65332e+01 2.02424e-04 DD step 183904999 load imb.: force 18.3% Step Time Lambda 183905000 3678100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98485e+03 1.18714e+04 1.68569e+01 7.41308e+01 -8.87641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38061e+04 -1.49774e+04 -1.22600e+05 3.06411e+04 -9.19593e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 6.84594e+00 2.04379e-04 DD step 183909999 load imb.: force 19.5% Step Time Lambda 183910000 3678200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00956e+03 1.17819e+04 1.50521e+01 9.85270e+01 -8.88088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37835e+04 -1.49330e+04 -1.22620e+05 3.05848e+04 -9.20355e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -4.00419e+01 2.05558e-04 DD step 183914999 load imb.: force 20.8% Step Time Lambda 183915000 3678300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23100e+03 1.19012e+04 2.41768e+01 5.91923e+01 -8.87900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44151e+04 -1.52033e+04 -1.23193e+05 3.08428e+04 -9.23501e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 1.36702e+01 2.00768e-04 DD step 183919999 load imb.: force 21.9% Step Time Lambda 183920000 3678400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07727e+03 1.18217e+04 2.54750e+01 6.13331e+01 -8.88511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37050e+04 -1.49275e+04 -1.22498e+05 3.10628e+04 -9.14349e+04 Temperature Pressure (bar) Constr. rmsd 3.04233e+02 -4.34256e+01 2.07417e-04 DD step 183924999 load imb.: force 21.5% Step Time Lambda 183925000 3678500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12569e+03 1.19839e+04 7.97499e+00 4.59635e+01 -8.94082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43764e+04 -1.51451e+04 -1.23766e+05 3.05098e+04 -9.32564e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 1.23926e+02 2.04359e-04 DD step 183929999 load imb.: force 21.1% Step Time Lambda 183930000 3678600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02453e+03 1.18620e+04 1.64786e+01 7.36136e+01 -8.93139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37824e+04 -1.49048e+04 -1.23024e+05 3.04524e+04 -9.25720e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 -4.28944e+01 2.11438e-04 DD step 183934999 load imb.: force 25.0% Step Time Lambda 183935000 3678700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04061e+03 1.18728e+04 1.37016e+01 6.76671e+01 -8.91081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42205e+04 -1.49786e+04 -1.23312e+05 3.05578e+04 -9.27546e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 1.80714e+01 2.00063e-04 DD step 183939999 load imb.: force 21.0% Step Time Lambda 183940000 3678800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13461e+03 1.20274e+04 1.65853e+01 6.62259e+01 -8.88766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43884e+04 -1.51501e+04 -1.23170e+05 3.05110e+04 -9.26593e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 -2.97861e+01 1.88244e-04 DD step 183944999 load imb.: force 20.3% Step Time Lambda 183945000 3678900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98202e+03 1.21431e+04 1.57324e+01 9.18702e+01 -8.92871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39837e+04 -1.51121e+04 -1.23150e+05 3.06549e+04 -9.24954e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -1.48051e+01 2.00083e-04 DD step 183949999 load imb.: force 21.8% Step Time Lambda 183950000 3679000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12588e+03 1.18978e+04 2.10829e+01 6.04330e+01 -8.95214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44586e+04 -1.50615e+04 -1.23936e+05 3.08129e+04 -9.31235e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 2.61436e+01 2.01588e-04 DD step 183954999 load imb.: force 24.1% Step Time Lambda 183955000 3679100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16002e+03 1.18675e+04 2.66544e+01 4.78163e+01 -8.92110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42838e+04 -1.49642e+04 -1.23357e+05 3.09671e+04 -9.23899e+04 Temperature Pressure (bar) Constr. rmsd 3.03295e+02 3.37597e+01 2.05883e-04 DD step 183959999 load imb.: force 21.4% Step Time Lambda 183960000 3679200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04025e+03 1.19874e+04 1.44828e+01 7.48199e+01 -8.91718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49309e+04 -1.50634e+04 -1.24049e+05 3.08162e+04 -9.32329e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 4.82273e+00 2.02120e-04 DD step 183964999 load imb.: force 21.4% Step Time Lambda 183965000 3679300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10520e+03 1.19560e+04 1.29404e+01 6.08121e+01 -8.92404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38396e+04 -1.49955e+04 -1.22941e+05 3.08246e+04 -9.21159e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 1.27182e+02 2.03626e-04 DD step 183969999 load imb.: force 21.5% Step Time Lambda 183970000 3679400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06573e+03 1.20966e+04 1.44109e+01 5.12283e+01 -8.94093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42639e+04 -1.50561e+04 -1.23501e+05 3.11455e+04 -9.23559e+04 Temperature Pressure (bar) Constr. rmsd 3.05043e+02 6.29390e+01 1.96627e-04 DD step 183974999 load imb.: force 23.2% Step Time Lambda 183975000 3679500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03333e+03 1.21971e+04 1.27635e+01 5.15000e+01 -8.91037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45388e+04 -1.50583e+04 -1.23406e+05 3.11232e+04 -9.22829e+04 Temperature Pressure (bar) Constr. rmsd 3.04824e+02 -2.64053e+01 2.06519e-04 DD step 183979999 load imb.: force 22.3% Step Time Lambda 183980000 3679600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07558e+03 1.19554e+04 3.33607e+01 5.04286e+01 -8.91980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47910e+04 -1.52608e+04 -1.24135e+05 3.09078e+04 -9.32272e+04 Temperature Pressure (bar) Constr. rmsd 3.02714e+02 6.60036e+01 1.93189e-04 DD step 183984999 load imb.: force 22.0% Step Time Lambda 183985000 3679700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12039e+03 1.17575e+04 1.37754e+01 5.94258e+01 -8.91680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35926e+04 -1.49773e+04 -1.22787e+05 3.08137e+04 -9.19731e+04 Temperature Pressure (bar) Constr. rmsd 3.01793e+02 4.13575e+01 1.97792e-04 DD step 183989999 load imb.: force 19.9% Step Time Lambda 183990000 3679800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04741e+03 1.18471e+04 1.61114e+01 6.55994e+01 -8.89364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38199e+04 -1.48963e+04 -1.22676e+05 3.07497e+04 -9.19266e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 3.76968e+01 2.03753e-04 DD step 183994999 load imb.: force 23.1% Step Time Lambda 183995000 3679900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80469e+03 1.15828e+04 1.44446e+01 5.38654e+01 -8.85481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38524e+04 -1.48532e+04 -1.22798e+05 3.05139e+04 -9.22840e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 -3.06507e+01 1.97007e-04 DD step 183999999 load imb.: force 19.5% Step Time Lambda 184000000 3680000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12560e+03 1.18499e+04 1.28590e+01 6.41571e+01 -8.90521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40920e+04 -1.50853e+04 -1.23177e+05 3.11310e+04 -9.20459e+04 Temperature Pressure (bar) Constr. rmsd 3.04900e+02 7.26276e+00 1.94427e-04 DD step 184004999 load imb.: force 20.3% Step Time Lambda 184005000 3680100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15994e+03 1.20839e+04 2.01068e+01 7.77353e+01 -8.87556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39814e+04 -1.50114e+04 -1.22407e+05 3.06812e+04 -9.17255e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 9.23448e+01 2.06701e-04 DD step 184009999 load imb.: force 22.3% Step Time Lambda 184010000 3680200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18834e+03 1.18202e+04 2.43323e+01 5.48392e+01 -8.90589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45612e+04 -1.50996e+04 -1.23632e+05 3.02402e+04 -9.33917e+04 Temperature Pressure (bar) Constr. rmsd 2.96176e+02 -2.15764e+01 1.92164e-04 DD step 184014999 load imb.: force 23.3% Step Time Lambda 184015000 3680300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04098e+03 1.19464e+04 1.66934e+01 7.01102e+01 -8.93641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42911e+04 -1.51132e+04 -1.23694e+05 3.02498e+04 -9.34443e+04 Temperature Pressure (bar) Constr. rmsd 2.96270e+02 -1.74037e+01 2.00743e-04 DD step 184019999 load imb.: force 24.0% Step Time Lambda 184020000 3680400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96394e+03 1.18400e+04 1.49874e+01 6.95892e+01 -8.86975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39819e+04 -1.50496e+04 -1.22841e+05 3.04032e+04 -9.24374e+04 Temperature Pressure (bar) Constr. rmsd 2.97772e+02 2.46734e+01 1.89149e-04 DD step 184024999 load imb.: force 22.9% Step Time Lambda 184025000 3680500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06098e+03 1.19280e+04 1.00977e+01 4.85166e+01 -8.90418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42410e+04 -1.50839e+04 -1.23319e+05 3.04892e+04 -9.28299e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 3.12367e+01 1.96200e-04 DD step 184029999 load imb.: force 21.6% Step Time Lambda 184030000 3680600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12758e+03 1.20843e+04 2.04586e+01 5.63617e+01 -8.89930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43749e+04 -1.51376e+04 -1.23217e+05 2.99417e+04 -9.32751e+04 Temperature Pressure (bar) Constr. rmsd 2.93252e+02 -7.28120e+01 1.93425e-04 DD step 184034999 load imb.: force 22.6% Step Time Lambda 184035000 3680700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03070e+03 1.19911e+04 1.38519e+01 6.18489e+01 -8.90332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42693e+04 -1.51660e+04 -1.23371e+05 3.08077e+04 -9.25632e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -5.75139e+01 1.89405e-04 DD step 184039999 load imb.: force 20.5% Step Time Lambda 184040000 3680800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81711e+03 1.17949e+04 2.62757e+01 6.56147e+01 -8.91873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31900e+04 -1.48542e+04 -1.22528e+05 3.10233e+04 -9.15043e+04 Temperature Pressure (bar) Constr. rmsd 3.03845e+02 2.20063e+01 2.06689e-04 DD step 184044999 load imb.: force 21.5% Step Time Lambda 184045000 3680900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80059e+03 1.17720e+04 1.65571e+01 7.50212e+01 -8.94391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39878e+04 -1.48555e+04 -1.23618e+05 3.08451e+04 -9.27731e+04 Temperature Pressure (bar) Constr. rmsd 3.02100e+02 -3.44380e+01 1.92788e-04 DD step 184049999 load imb.: force 20.8% Step Time Lambda 184050000 3681000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92367e+03 1.17448e+04 2.14968e+01 5.29720e+01 -8.93629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35961e+04 -1.48617e+04 -1.23078e+05 3.07459e+04 -9.23319e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 5.13161e+01 1.91475e-04 DD step 184054999 load imb.: force 20.4% Step Time Lambda 184055000 3681100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98916e+03 1.18961e+04 1.31627e+01 5.14038e+01 -8.90654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38058e+04 -1.49616e+04 -1.22883e+05 3.07600e+04 -9.21231e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 2.46802e+01 2.17540e-04 DD step 184059999 load imb.: force 21.2% Step Time Lambda 184060000 3681200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18412e+03 1.17099e+04 2.77058e+01 6.89555e+01 -8.94995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36423e+04 -1.49849e+04 -1.23136e+05 3.05631e+04 -9.25730e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 3.14445e+01 2.07358e-04 DD step 184064999 load imb.: force 21.6% Step Time Lambda 184065000 3681300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10325e+03 1.18890e+04 1.64954e+01 5.95336e+01 -8.92351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45503e+04 -1.49987e+04 -1.23716e+05 3.08654e+04 -9.28504e+04 Temperature Pressure (bar) Constr. rmsd 3.02300e+02 6.69545e+00 1.93923e-04 DD step 184069999 load imb.: force 22.0% Step Time Lambda 184070000 3681400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96645e+03 1.19955e+04 1.19006e+01 6.24844e+01 -8.92999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45339e+04 -1.51191e+04 -1.23917e+05 3.08746e+04 -9.30421e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 -5.15542e+01 1.96415e-04 DD step 184074999 load imb.: force 24.9% Step Time Lambda 184075000 3681500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12046e+03 1.17238e+04 7.54631e+00 7.61070e+01 -8.92098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38419e+04 -1.50448e+04 -1.23169e+05 3.09978e+04 -9.21709e+04 Temperature Pressure (bar) Constr. rmsd 3.03596e+02 3.10831e+01 1.98051e-04 DD step 184079999 load imb.: force 23.1% Step Time Lambda 184080000 3681600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92775e+03 1.17354e+04 1.63521e+01 4.84709e+01 -8.89648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38023e+04 -1.49558e+04 -1.22995e+05 3.05752e+04 -9.24197e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 -1.27818e+01 2.00832e-04 DD step 184084999 load imb.: force 20.1% Step Time Lambda 184085000 3681700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14660e+03 1.20802e+04 2.56831e+01 5.46974e+01 -8.92499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46560e+04 -1.51610e+04 -1.23760e+05 3.06108e+04 -9.31489e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 1.68601e+01 1.95058e-04 DD step 184089999 load imb.: force 22.6% Step Time Lambda 184090000 3681800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01186e+03 1.16760e+04 1.16777e+01 5.10484e+01 -9.02594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33914e+04 -1.49312e+04 -1.23831e+05 3.00644e+04 -9.37671e+04 Temperature Pressure (bar) Constr. rmsd 2.94454e+02 -5.86624e+00 1.89058e-04 DD step 184094999 load imb.: force 24.7% Step Time Lambda 184095000 3681900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00697e+03 1.22073e+04 1.63078e+01 6.38148e+01 -8.94787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42267e+04 -1.50763e+04 -1.23487e+05 3.09653e+04 -9.25220e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 -5.93668e+00 1.99571e-04 DD step 184099999 load imb.: force 23.9% Step Time Lambda 184100000 3682000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14667e+03 1.18360e+04 9.26917e+00 7.26484e+01 -8.93762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35614e+04 -1.49549e+04 -1.22828e+05 3.08308e+04 -9.19971e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 5.42067e-01 1.96806e-04 DD step 184104999 load imb.: force 19.6% Step Time Lambda 184105000 3682100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02102e+03 1.21151e+04 8.54249e+00 6.06087e+01 -8.93092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43459e+04 -1.51108e+04 -1.23561e+05 3.03454e+04 -9.32152e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 -1.66065e+01 2.12856e-04 DD step 184109999 load imb.: force 25.4% Step Time Lambda 184110000 3682200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99297e+03 1.19753e+04 1.24998e+01 6.79523e+01 -8.96548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42258e+04 -1.50231e+04 -1.23855e+05 3.05763e+04 -9.32787e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 -1.60483e+01 1.96136e-04 DD step 184114999 load imb.: force 21.6% Step Time Lambda 184115000 3682300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88553e+03 1.19801e+04 1.42753e+01 5.94686e+01 -8.88612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43674e+04 -1.50862e+04 -1.23375e+05 3.08865e+04 -9.24889e+04 Temperature Pressure (bar) Constr. rmsd 3.02506e+02 5.53096e+01 2.05873e-04 DD step 184119999 load imb.: force 23.3% Step Time Lambda 184120000 3682400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12262e+03 1.19582e+04 1.46983e+01 5.07243e+01 -8.86972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36652e+04 -1.51052e+04 -1.22321e+05 3.07604e+04 -9.15611e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 -2.89259e+01 2.02979e-04 DD step 184124999 load imb.: force 20.6% Step Time Lambda 184125000 3682500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21431e+03 1.17622e+04 2.82290e+01 4.89333e+01 -8.90596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41940e+04 -1.50825e+04 -1.23283e+05 3.08492e+04 -9.24333e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 -5.44356e+00 2.00287e-04 DD step 184129999 load imb.: force 24.5% Step Time Lambda 184130000 3682600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93469e+03 1.19800e+04 1.44422e+01 6.06444e+01 -8.87941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40113e+04 -1.50657e+04 -1.22881e+05 3.06315e+04 -9.22498e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -3.47305e+01 1.99941e-04 DD step 184134999 load imb.: force 21.2% Step Time Lambda 184135000 3682700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80733e+03 1.18264e+04 2.67465e+01 7.66683e+01 -8.94662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35613e+04 -1.48962e+04 -1.23187e+05 3.10056e+04 -9.21809e+04 Temperature Pressure (bar) Constr. rmsd 3.03672e+02 9.23576e+01 1.95452e-04 DD step 184139999 load imb.: force 24.6% Step Time Lambda 184140000 3682800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06008e+03 1.20289e+04 4.19298e+01 6.65541e+01 -8.98066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41664e+04 -1.51069e+04 -1.23882e+05 3.02582e+04 -9.36242e+04 Temperature Pressure (bar) Constr. rmsd 2.96352e+02 -1.07352e+01 1.90372e-04 DD step 184144999 load imb.: force 20.5% Step Time Lambda 184145000 3682900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93089e+03 1.20255e+04 2.53519e+01 5.35094e+01 -8.92170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41817e+04 -1.50339e+04 -1.23397e+05 3.06522e+04 -9.27452e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 2.55957e+01 2.02614e-04 DD step 184149999 load imb.: force 18.7% Step Time Lambda 184150000 3683000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95975e+03 1.20557e+04 2.34227e+01 5.15843e+01 -8.95555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41938e+04 -1.51426e+04 -1.23802e+05 3.05516e+04 -9.32499e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 -1.00981e+02 2.02097e-04 DD step 184154999 load imb.: force 19.5% Step Time Lambda 184155000 3683100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88764e+03 1.18869e+04 2.16472e+01 7.28975e+01 -8.93023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41749e+04 -1.51938e+04 -1.23802e+05 3.09532e+04 -9.28486e+04 Temperature Pressure (bar) Constr. rmsd 3.03159e+02 -4.67303e+01 2.09018e-04 DD step 184159999 load imb.: force 19.9% Step Time Lambda 184160000 3683200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08207e+03 1.18446e+04 1.55674e+01 5.48998e+01 -8.89182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36225e+04 -1.50740e+04 -1.22618e+05 3.06956e+04 -9.19220e+04 Temperature Pressure (bar) Constr. rmsd 3.00636e+02 6.29115e+01 1.91598e-04 DD step 184164999 load imb.: force 21.1% Step Time Lambda 184165000 3683300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01974e+03 1.20625e+04 1.22940e+01 6.82490e+01 -8.96952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38252e+04 -1.50699e+04 -1.23427e+05 3.15895e+04 -9.18380e+04 Temperature Pressure (bar) Constr. rmsd 3.09391e+02 -1.78909e+01 1.95612e-04 DD step 184169999 load imb.: force 21.6% Step Time Lambda 184170000 3683400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13238e+03 1.22279e+04 2.40559e+01 6.23984e+01 -8.94878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38075e+04 -1.51105e+04 -1.22959e+05 3.05919e+04 -9.23672e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 -5.72836e+01 2.02117e-04 DD step 184174999 load imb.: force 22.8% Step Time Lambda 184175000 3683500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05182e+03 1.19029e+04 1.51390e+01 6.81292e+01 -8.87798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40492e+04 -1.51235e+04 -1.22914e+05 3.04940e+04 -9.24205e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 1.62283e+01 1.90072e-04 DD step 184179999 load imb.: force 18.5% Step Time Lambda 184180000 3683600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91524e+03 1.20796e+04 2.23566e+01 5.33730e+01 -8.88995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43725e+04 -1.49008e+04 -1.23102e+05 3.03814e+04 -9.27208e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 2.42906e+00 1.91091e-04 DD step 184184999 load imb.: force 21.8% Step Time Lambda 184185000 3683700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96127e+03 1.19939e+04 1.96546e+01 4.59965e+01 -8.87795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40858e+04 -1.49089e+04 -1.22753e+05 3.10184e+04 -9.17351e+04 Temperature Pressure (bar) Constr. rmsd 3.03797e+02 -7.78758e+01 1.96818e-04 DD step 184189999 load imb.: force 21.1% Step Time Lambda 184190000 3683800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99631e+03 1.19955e+04 1.83934e+01 4.39810e+01 -8.91278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42116e+04 -1.52214e+04 -1.23507e+05 3.02637e+04 -9.32430e+04 Temperature Pressure (bar) Constr. rmsd 2.96406e+02 -8.94871e+01 1.94726e-04 DD step 184194999 load imb.: force 22.5% Step Time Lambda 184195000 3683900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08220e+03 1.18904e+04 1.12951e+01 6.51283e+01 -8.95510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42926e+04 -1.50351e+04 -1.23830e+05 3.02434e+04 -9.35863e+04 Temperature Pressure (bar) Constr. rmsd 2.96207e+02 -2.95086e+01 1.97887e-04 DD step 184199999 load imb.: force 21.2% Step Time Lambda 184200000 3684000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15887e+03 1.19588e+04 1.40312e+01 5.05286e+01 -8.97413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40333e+04 -1.50170e+04 -1.23609e+05 3.07805e+04 -9.28289e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 -2.32116e+01 2.02006e-04 DD step 184204999 load imb.: force 21.5% Step Time Lambda 184205000 3684100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11901e+03 1.19169e+04 2.43135e+01 3.97923e+01 -8.90435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42090e+04 -1.50386e+04 -1.23191e+05 3.06916e+04 -9.24995e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 -5.90185e+01 2.01730e-04 DD step 184209999 load imb.: force 22.1% Step Time Lambda 184210000 3684200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02003e+03 1.20583e+04 1.76646e+01 3.42159e+01 -8.96609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39841e+04 -1.51274e+04 -1.23642e+05 3.05565e+04 -9.30856e+04 Temperature Pressure (bar) Constr. rmsd 2.99273e+02 -2.65098e+01 1.96453e-04 DD step 184214999 load imb.: force 20.7% Step Time Lambda 184215000 3684300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88591e+03 1.20790e+04 2.20250e+01 6.07615e+01 -8.89862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35980e+04 -1.49721e+04 -1.22509e+05 2.99756e+04 -9.25330e+04 Temperature Pressure (bar) Constr. rmsd 2.93584e+02 1.17472e+01 1.88038e-04 DD step 184219999 load imb.: force 22.6% Step Time Lambda 184220000 3684400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98306e+03 1.17938e+04 2.09435e+01 4.22643e+01 -8.88089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.50998e+04 -1.23351e+05 3.06359e+04 -9.27154e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 1.49857e+02 1.92343e-04 DD step 184224999 load imb.: force 20.2% Step Time Lambda 184225000 3684500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06084e+03 1.18916e+04 1.40654e+01 6.89508e+01 -8.94323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43603e+04 -1.51121e+04 -1.23869e+05 3.06057e+04 -9.32636e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 1.08707e+02 1.99661e-04 DD step 184229999 load imb.: force 23.3% Step Time Lambda 184230000 3684600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24996e+03 1.19749e+04 1.95098e+01 5.48127e+01 -8.92394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39834e+04 -1.52469e+04 -1.23170e+05 3.06292e+04 -9.25413e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 3.57276e+01 2.02031e-04 DD step 184234999 load imb.: force 21.4% Step Time Lambda 184235000 3684700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93823e+03 1.18844e+04 1.36317e+01 4.80324e+01 -8.94669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39516e+04 -1.49289e+04 -1.23463e+05 3.07010e+04 -9.27621e+04 Temperature Pressure (bar) Constr. rmsd 3.00689e+02 5.79338e+01 1.94857e-04 DD step 184239999 load imb.: force 25.2% Step Time Lambda 184240000 3684800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06272e+03 1.19224e+04 2.01323e+01 1.00107e+02 -8.96049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41553e+04 -1.50876e+04 -1.23742e+05 3.08410e+04 -9.29014e+04 Temperature Pressure (bar) Constr. rmsd 3.02060e+02 7.86806e+01 2.03154e-04 DD step 184244999 load imb.: force 21.0% Step Time Lambda 184245000 3684900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08645e+03 1.20289e+04 1.83835e+01 6.46155e+01 -8.92282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42393e+04 -1.50884e+04 -1.23358e+05 3.14072e+04 -9.19503e+04 Temperature Pressure (bar) Constr. rmsd 3.07606e+02 3.62499e+01 2.13723e-04 DD step 184249999 load imb.: force 21.4% Step Time Lambda 184250000 3685000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82715e+03 1.19393e+04 1.53258e+01 5.02988e+01 -8.86657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38898e+04 -1.48719e+04 -1.22595e+05 3.06669e+04 -9.19284e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 2.03357e+01 1.93561e-04 DD step 184254999 load imb.: force 23.8% Step Time Lambda 184255000 3685100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10606e+03 1.19761e+04 9.15311e+00 6.07359e+01 -8.90854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42311e+04 -1.50172e+04 -1.23182e+05 3.04353e+04 -9.27464e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -2.29924e+01 2.02882e-04 DD step 184259999 load imb.: force 18.8% Step Time Lambda 184260000 3685200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90444e+03 1.21166e+04 3.13816e+01 6.61603e+01 -8.94213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39839e+04 -1.50266e+04 -1.23313e+05 3.03781e+04 -9.29351e+04 Temperature Pressure (bar) Constr. rmsd 2.97527e+02 -4.48746e+01 1.90448e-04 DD step 184264999 load imb.: force 21.9% Step Time Lambda 184265000 3685300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07199e+03 1.21222e+04 1.97274e+01 7.47898e+01 -8.87750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42972e+04 -1.50627e+04 -1.22846e+05 3.01641e+04 -9.26822e+04 Temperature Pressure (bar) Constr. rmsd 2.95431e+02 5.69312e+01 1.92933e-04 DD step 184269999 load imb.: force 21.6% Step Time Lambda 184270000 3685400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01572e+03 1.16225e+04 3.28770e+01 5.33272e+01 -8.93628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37578e+04 -1.49273e+04 -1.23324e+05 3.05272e+04 -9.27963e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 4.05630e+01 1.96580e-04 DD step 184274999 load imb.: force 22.7% Step Time Lambda 184275000 3685500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05505e+03 1.17815e+04 1.05581e+01 5.81520e+01 -8.81984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44776e+04 -1.49049e+04 -1.22676e+05 3.08914e+04 -9.17843e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 3.23584e+01 1.96013e-04 DD step 184279999 load imb.: force 21.1% Step Time Lambda 184280000 3685600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20566e+03 1.18158e+04 1.59321e+01 5.86398e+01 -8.86450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.50444e+04 -1.22676e+05 3.09254e+04 -9.17509e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 5.69792e+01 1.96834e-04 DD step 184284999 load imb.: force 22.8% Step Time Lambda 184285000 3685700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08532e+03 1.20615e+04 1.00531e+01 4.55012e+01 -8.92016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42402e+04 -1.51335e+04 -1.23373e+05 3.08774e+04 -9.24955e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 2.98403e+01 1.95044e-04 DD step 184289999 load imb.: force 20.3% Step Time Lambda 184290000 3685800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13926e+03 1.18661e+04 1.79924e+01 4.87604e+01 -8.96019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37177e+04 -1.50484e+04 -1.23296e+05 3.04258e+04 -9.28700e+04 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 -1.39731e+02 1.96479e-04 DD step 184294999 load imb.: force 22.7% Step Time Lambda 184295000 3685900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05239e+03 1.18543e+04 1.93759e+01 6.71355e+01 -8.92349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43051e+04 -1.50419e+04 -1.23589e+05 3.08635e+04 -9.27252e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 1.13477e+02 2.01409e-04 DD step 184299999 load imb.: force 22.6% Step Time Lambda 184300000 3686000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98719e+03 1.18110e+04 1.61012e+01 5.90217e+01 -8.95237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30441e+04 -1.49725e+04 -1.22667e+05 3.12003e+04 -9.14667e+04 Temperature Pressure (bar) Constr. rmsd 3.05580e+02 -5.51744e+01 1.94950e-04 Writing checkpoint, step 184300945 at Tue Apr 7 22:52:38 2015 DD step 184304999 load imb.: force 23.9% Step Time Lambda 184305000 3686100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95151e+03 1.19158e+04 1.02428e+01 6.83290e+01 -8.92472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40591e+04 -1.50791e+04 -1.23439e+05 3.04929e+04 -9.29466e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 -1.32514e+02 2.05177e-04 DD step 184309999 load imb.: force 22.2% Step Time Lambda 184310000 3686200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16262e+03 1.20383e+04 1.29758e+01 4.78544e+01 -8.95699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38249e+04 -1.50994e+04 -1.23232e+05 3.05310e+04 -9.27014e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -1.50568e+01 2.02509e-04 DD step 184314999 load imb.: force 23.2% Step Time Lambda 184315000 3686300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13510e+03 1.19770e+04 1.98521e+01 3.78268e+01 -8.88252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40538e+04 -1.51382e+04 -1.22847e+05 3.07386e+04 -9.21088e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 -3.83377e+01 2.01881e-04 DD step 184319999 load imb.: force 21.3% Step Time Lambda 184320000 3686400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08191e+03 1.16544e+04 2.26131e+01 4.46657e+01 -8.89348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37700e+04 -1.49973e+04 -1.22899e+05 3.04940e+04 -9.24046e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 4.16427e+01 2.02478e-04 DD step 184324999 load imb.: force 19.7% Step Time Lambda 184325000 3686500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79376e+03 1.19090e+04 1.76179e+01 7.62282e+01 -8.94273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38022e+04 -1.49639e+04 -1.23397e+05 3.03771e+04 -9.30197e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 -7.96882e+01 1.86215e-04 DD step 184329999 load imb.: force 21.1% Step Time Lambda 184330000 3686600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11822e+03 1.20419e+04 1.52420e+01 6.17634e+01 -8.99095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43478e+04 -1.51157e+04 -1.24136e+05 3.03727e+04 -9.37632e+04 Temperature Pressure (bar) Constr. rmsd 2.97474e+02 -2.57138e+01 2.01611e-04 DD step 184334999 load imb.: force 21.1% Step Time Lambda 184335000 3686700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96233e+03 1.17036e+04 2.27339e+01 5.35431e+01 -8.87567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39203e+04 -1.48786e+04 -1.22813e+05 3.03730e+04 -9.24404e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 4.80542e+01 1.89644e-04 DD step 184339999 load imb.: force 21.5% Step Time Lambda 184340000 3686800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10246e+03 1.17805e+04 1.07034e+01 5.50483e+01 -8.89349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40022e+04 -1.50652e+04 -1.23054e+05 3.06950e+04 -9.23587e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 -7.05912e+01 1.91491e-04 DD step 184344999 load imb.: force 21.8% Step Time Lambda 184345000 3686900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91139e+03 1.18340e+04 1.49242e+01 5.89552e+01 -8.93554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30862e+04 -1.49295e+04 -1.22552e+05 3.04868e+04 -9.20651e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 -1.74006e+01 2.10929e-04 DD step 184349999 load imb.: force 19.3% Step Time Lambda 184350000 3687000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05844e+03 1.21192e+04 1.23310e+01 4.92874e+01 -8.93523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43607e+04 -1.52243e+04 -1.23698e+05 3.10072e+04 -9.26908e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 -8.09520e+01 1.98077e-04 DD step 184354999 load imb.: force 20.6% Step Time Lambda 184355000 3687100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24359e+03 1.17782e+04 9.97529e+00 6.92193e+01 -8.91167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45047e+04 -1.51058e+04 -1.23626e+05 3.05848e+04 -9.30415e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 2.31362e+01 1.91336e-04 DD step 184359999 load imb.: force 23.8% Step Time Lambda 184360000 3687200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07666e+03 1.20265e+04 1.10947e+01 6.32817e+01 -8.93285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38852e+04 -1.51268e+04 -1.23163e+05 3.06446e+04 -9.25183e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 -2.56638e+01 1.89381e-04 DD step 184364999 load imb.: force 20.4% Step Time Lambda 184365000 3687300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01102e+03 1.17149e+04 2.57234e+01 4.71214e+01 -8.94106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31792e+04 -1.49696e+04 -1.22761e+05 3.07812e+04 -9.19794e+04 Temperature Pressure (bar) Constr. rmsd 3.01474e+02 -5.82900e+01 2.00691e-04 DD step 184369999 load imb.: force 25.9% Step Time Lambda 184370000 3687400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16414e+03 1.19074e+04 4.61896e+00 6.63371e+01 -8.98334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43960e+04 -1.51398e+04 -1.24227e+05 3.12672e+04 -9.29596e+04 Temperature Pressure (bar) Constr. rmsd 3.06234e+02 -4.87856e+01 2.01926e-04 DD step 184374999 load imb.: force 27.4% Step Time Lambda 184375000 3687500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97471e+03 1.18241e+04 1.91139e+01 6.36957e+01 -8.96857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36086e+04 -1.49261e+04 -1.23339e+05 3.06818e+04 -9.26569e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 1.98911e+01 1.95857e-04 DD step 184379999 load imb.: force 22.8% Step Time Lambda 184380000 3687600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97596e+03 1.20199e+04 1.57094e+01 5.82126e+01 -8.94712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41169e+04 -1.49529e+04 -1.23471e+05 3.07756e+04 -9.26958e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 4.39119e+01 1.90197e-04 DD step 184384999 load imb.: force 21.0% Step Time Lambda 184385000 3687700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09763e+03 1.20433e+04 1.13885e+01 7.26908e+01 -8.90585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42891e+04 -1.50865e+04 -1.23209e+05 3.02305e+04 -9.29786e+04 Temperature Pressure (bar) Constr. rmsd 2.96080e+02 7.54436e+01 1.98213e-04 DD step 184389999 load imb.: force 22.1% Step Time Lambda 184390000 3687800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95170e+03 1.21316e+04 2.46241e+01 7.03183e+01 -8.89054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44717e+04 -1.50654e+04 -1.23264e+05 3.09784e+04 -9.22859e+04 Temperature Pressure (bar) Constr. rmsd 3.03406e+02 -2.60139e+01 2.12553e-04 DD step 184394999 load imb.: force 20.6% Step Time Lambda 184395000 3687900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05978e+03 1.20029e+04 1.61743e+01 6.21350e+01 -8.97175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36981e+04 -1.51092e+04 -1.23384e+05 3.09960e+04 -9.23877e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 -6.02303e+01 1.99941e-04 DD step 184399999 load imb.: force 19.9% Step Time Lambda 184400000 3688000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15227e+03 1.17471e+04 9.35883e+00 5.59029e+01 -8.94720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33959e+04 -1.48642e+04 -1.22767e+05 3.04118e+04 -9.23557e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 1.53376e+01 2.08462e-04 DD step 184404999 load imb.: force 23.0% Step Time Lambda 184405000 3688100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14067e+03 1.19498e+04 2.41976e+01 4.82622e+01 -8.98581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39812e+04 -1.50541e+04 -1.23730e+05 3.10772e+04 -9.26532e+04 Temperature Pressure (bar) Constr. rmsd 3.04374e+02 -7.48226e+01 1.90483e-04 DD step 184409999 load imb.: force 19.6% Step Time Lambda 184410000 3688200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07725e+03 1.19198e+04 2.47962e+01 7.41553e+01 -8.90100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38765e+04 -1.50455e+04 -1.22836e+05 3.08038e+04 -9.20323e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 3.91024e+01 2.10360e-04 DD step 184414999 load imb.: force 22.6% Step Time Lambda 184415000 3688300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10080e+03 1.20927e+04 2.30751e+01 5.80396e+01 -8.95478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38934e+04 -1.50490e+04 -1.23216e+05 3.09728e+04 -9.22428e+04 Temperature Pressure (bar) Constr. rmsd 3.03351e+02 -4.83078e+01 2.01312e-04 DD step 184419999 load imb.: force 21.1% Step Time Lambda 184420000 3688400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14717e+03 1.19920e+04 1.50463e+01 6.53295e+01 -8.95855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43923e+04 -1.51202e+04 -1.23878e+05 3.05702e+04 -9.33082e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 -4.78904e+01 1.97535e-04 DD step 184424999 load imb.: force 19.8% Step Time Lambda 184425000 3688500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26455e+03 1.19469e+04 1.53089e+01 4.77291e+01 -8.91820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43089e+04 -1.51083e+04 -1.23325e+05 3.08105e+04 -9.25142e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 1.01638e+02 2.03467e-04 DD step 184429999 load imb.: force 24.2% Step Time Lambda 184430000 3688600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31823e+03 1.20584e+04 1.94984e+01 6.51273e+01 -8.99843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41143e+04 -1.50896e+04 -1.23727e+05 3.09637e+04 -9.27633e+04 Temperature Pressure (bar) Constr. rmsd 3.03261e+02 -3.62632e+00 2.06078e-04 DD step 184434999 load imb.: force 23.5% Step Time Lambda 184435000 3688700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96442e+03 1.17875e+04 2.35126e+01 5.98221e+01 -8.94758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39402e+04 -1.50576e+04 -1.23638e+05 3.10153e+04 -9.26230e+04 Temperature Pressure (bar) Constr. rmsd 3.03767e+02 1.42315e+01 1.96260e-04 DD step 184439999 load imb.: force 21.6% Step Time Lambda 184440000 3688800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88855e+03 1.16372e+04 1.87262e+01 6.11368e+01 -8.94977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38743e+04 -1.48717e+04 -1.23638e+05 3.03630e+04 -9.32752e+04 Temperature Pressure (bar) Constr. rmsd 2.97378e+02 6.99788e+01 1.93301e-04 DD step 184444999 load imb.: force 20.3% Step Time Lambda 184445000 3688900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10098e+03 1.21046e+04 2.13675e+01 3.55221e+01 -8.94152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43264e+04 -1.51486e+04 -1.23628e+05 3.05080e+04 -9.31196e+04 Temperature Pressure (bar) Constr. rmsd 2.98799e+02 -6.29070e+00 2.00571e-04 DD step 184449999 load imb.: force 23.1% Step Time Lambda 184450000 3689000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02382e+03 1.18736e+04 1.81372e+01 5.33233e+01 -8.88716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40986e+04 -1.50341e+04 -1.23035e+05 3.04335e+04 -9.26020e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 4.61460e+01 1.91992e-04 DD step 184454999 load imb.: force 21.3% Step Time Lambda 184455000 3689100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14063e+03 1.17666e+04 2.66618e+01 6.83749e+01 -8.95962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36807e+04 -1.49797e+04 -1.23254e+05 3.11981e+04 -9.20563e+04 Temperature Pressure (bar) Constr. rmsd 3.05558e+02 -3.82645e+01 2.09589e-04 DD step 184459999 load imb.: force 22.0% Step Time Lambda 184460000 3689200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11318e+03 1.19237e+04 1.99607e+01 4.29218e+01 -8.90413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41447e+04 -1.50384e+04 -1.23125e+05 3.04634e+04 -9.26613e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 5.46788e+01 1.94697e-04 DD step 184464999 load imb.: force 17.8% Step Time Lambda 184465000 3689300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98071e+03 1.19284e+04 1.97600e+01 5.57716e+01 -8.94178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38499e+04 -1.49969e+04 -1.23280e+05 3.10783e+04 -9.22016e+04 Temperature Pressure (bar) Constr. rmsd 3.04384e+02 -5.87739e+00 2.02967e-04 DD step 184469999 load imb.: force 19.4% Step Time Lambda 184470000 3689400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05830e+03 1.17667e+04 9.98255e+00 7.96260e+01 -8.99145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35780e+04 -1.48979e+04 -1.23476e+05 3.04608e+04 -9.30150e+04 Temperature Pressure (bar) Constr. rmsd 2.98337e+02 -9.16792e+00 2.03026e-04 DD step 184474999 load imb.: force 20.9% Step Time Lambda 184475000 3689500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02713e+03 1.19174e+04 1.19210e+01 6.27306e+01 -8.89992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32978e+04 -1.48812e+04 -1.22159e+05 3.06590e+04 -9.15000e+04 Temperature Pressure (bar) Constr. rmsd 3.00278e+02 -9.03580e+01 2.00536e-04 DD step 184479999 load imb.: force 20.5% Step Time Lambda 184480000 3689600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93378e+03 1.15336e+04 3.01734e+01 5.90458e+01 -8.94680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33845e+04 -1.49923e+04 -1.23288e+05 3.11591e+04 -9.21290e+04 Temperature Pressure (bar) Constr. rmsd 3.05175e+02 -4.60259e+01 1.96758e-04 DD step 184484999 load imb.: force 25.7% Step Time Lambda 184485000 3689700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92132e+03 1.18850e+04 1.20687e+01 6.66744e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42213e+04 -1.50732e+04 -1.23714e+05 3.10369e+04 -9.26766e+04 Temperature Pressure (bar) Constr. rmsd 3.03979e+02 7.93110e+00 2.06627e-04 DD step 184489999 load imb.: force 20.1% Step Time Lambda 184490000 3689800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12431e+03 1.16775e+04 2.20910e+01 5.83791e+01 -8.96785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35573e+04 -1.48409e+04 -1.23195e+05 3.10733e+04 -9.21212e+04 Temperature Pressure (bar) Constr. rmsd 3.04335e+02 4.94111e+01 1.98339e-04 DD step 184494999 load imb.: force 25.3% Step Time Lambda 184495000 3689900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06598e+03 1.18240e+04 2.46812e+01 4.60687e+01 -8.96739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38670e+04 -1.50629e+04 -1.23643e+05 3.03761e+04 -9.32668e+04 Temperature Pressure (bar) Constr. rmsd 2.97507e+02 -1.06442e+02 2.03878e-04 DD step 184499999 load imb.: force 20.3% Step Time Lambda 184500000 3690000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03464e+03 1.17598e+04 1.63804e+01 4.48687e+01 -8.92106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35584e+04 -1.50325e+04 -1.22946e+05 3.04610e+04 -9.24848e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -4.95807e+01 1.91546e-04 DD step 184504999 load imb.: force 23.7% Step Time Lambda 184505000 3690100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03166e+03 1.19008e+04 3.53031e+01 4.35237e+01 -8.92434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35005e+04 -1.50347e+04 -1.22767e+05 3.07742e+04 -9.19932e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 -3.99494e+01 2.03500e-04 DD step 184509999 load imb.: force 21.2% Step Time Lambda 184510000 3690200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98458e+03 1.20091e+04 1.02929e+01 7.61560e+01 -8.92376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37264e+04 -1.50065e+04 -1.22890e+05 3.04196e+04 -9.24707e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 -2.61702e+01 1.97822e-04 DD step 184514999 load imb.: force 19.4% Step Time Lambda 184515000 3690300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05171e+03 1.18016e+04 1.02111e+01 7.28891e+01 -8.86951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39594e+04 -1.50191e+04 -1.22737e+05 3.08919e+04 -9.18453e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 3.55652e+01 2.00807e-04 DD step 184519999 load imb.: force 23.8% Step Time Lambda 184520000 3690400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12334e+03 1.19012e+04 1.46259e+01 5.19641e+01 -8.92686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42679e+04 -1.51122e+04 -1.23558e+05 3.03022e+04 -9.32554e+04 Temperature Pressure (bar) Constr. rmsd 2.96783e+02 -3.35251e+01 1.80395e-04 DD step 184524999 load imb.: force 19.4% Step Time Lambda 184525000 3690500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12782e+03 1.20939e+04 2.73783e+01 5.34199e+01 -8.89681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42957e+04 -1.51554e+04 -1.23117e+05 3.06347e+04 -9.24821e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 -1.01499e+01 2.02446e-04 DD step 184529999 load imb.: force 22.7% Step Time Lambda 184530000 3690600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19239e+03 1.18142e+04 2.10325e+01 6.20049e+01 -8.97135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.51051e+04 -1.23807e+05 3.07583e+04 -9.30485e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -5.25545e+01 1.97482e-04 DD step 184534999 load imb.: force 19.9% Step Time Lambda 184535000 3690700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04607e+03 1.17685e+04 3.40598e+01 6.64812e+01 -8.92410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38498e+04 -1.49924e+04 -1.23168e+05 3.07473e+04 -9.24207e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 6.19414e+01 2.00527e-04 DD step 184539999 load imb.: force 21.2% Step Time Lambda 184540000 3690800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29162e+03 1.17186e+04 1.19645e+01 5.46314e+01 -8.97867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34664e+04 -1.51375e+04 -1.23314e+05 3.04127e+04 -9.29010e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 -8.72293e+00 2.02728e-04 DD step 184544999 load imb.: force 24.1% Step Time Lambda 184545000 3690900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09885e+03 1.20560e+04 2.15244e+01 5.12602e+01 -8.93643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43021e+04 -1.51966e+04 -1.23635e+05 3.08287e+04 -9.28067e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 2.97320e+01 2.10483e-04 DD step 184549999 load imb.: force 21.2% Step Time Lambda 184550000 3691000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05930e+03 1.17794e+04 1.72971e+01 5.89599e+01 -8.96146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35681e+04 -1.49900e+04 -1.23258e+05 3.07469e+04 -9.25109e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 -1.23498e+02 2.00496e-04 DD step 184554999 load imb.: force 19.1% Step Time Lambda 184555000 3691100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12713e+03 1.17624e+04 1.46839e+01 7.34906e+01 -8.96270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35760e+04 -1.49527e+04 -1.23178e+05 3.04998e+04 -9.26782e+04 Temperature Pressure (bar) Constr. rmsd 2.98718e+02 -9.33022e+01 1.88268e-04 DD step 184559999 load imb.: force 24.9% Step Time Lambda 184560000 3691200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85979e+03 1.21204e+04 2.67933e+01 6.42329e+01 -8.98029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42302e+04 -1.52670e+04 -1.24229e+05 3.12610e+04 -9.29679e+04 Temperature Pressure (bar) Constr. rmsd 3.06174e+02 -3.87304e+01 2.09335e-04 DD step 184564999 load imb.: force 21.2% Step Time Lambda 184565000 3691300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20563e+03 1.16941e+04 1.69182e+01 3.71407e+01 -8.91999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38976e+04 -1.50989e+04 -1.23243e+05 3.09089e+04 -9.23337e+04 Temperature Pressure (bar) Constr. rmsd 3.02725e+02 3.40954e+01 1.99117e-04 DD step 184569999 load imb.: force 21.2% Step Time Lambda 184570000 3691400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00197e+03 1.16601e+04 2.00842e+01 3.72509e+01 -8.91909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42720e+04 -1.49071e+04 -1.23651e+05 3.07676e+04 -9.28830e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 8.97590e+01 2.01429e-04 DD step 184574999 load imb.: force 21.0% Step Time Lambda 184575000 3691500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98048e+03 1.18979e+04 1.41823e+01 4.11466e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35184e+04 -1.49818e+04 -1.22802e+05 2.99873e+04 -9.28148e+04 Temperature Pressure (bar) Constr. rmsd 2.93699e+02 -5.58359e+01 1.86538e-04 DD step 184579999 load imb.: force 20.7% Step Time Lambda 184580000 3691600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07400e+03 1.19573e+04 1.67568e+01 5.66225e+01 -8.91770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41558e+04 -1.49584e+04 -1.23187e+05 3.05876e+04 -9.25989e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 -1.85421e+01 1.98144e-04 DD step 184584999 load imb.: force 22.4% Step Time Lambda 184585000 3691700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04718e+03 1.15384e+04 1.69111e+01 5.81862e+01 -8.96432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32366e+04 -1.48812e+04 -1.23100e+05 3.09349e+04 -9.21655e+04 Temperature Pressure (bar) Constr. rmsd 3.02980e+02 -4.35592e+01 1.91452e-04 DD step 184589999 load imb.: force 22.2% Step Time Lambda 184590000 3691800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95786e+03 1.16928e+04 2.31719e+01 5.29649e+01 -8.92229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41017e+04 -1.49696e+04 -1.23567e+05 3.04458e+04 -9.31216e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 -2.65286e+00 2.06445e-04 DD step 184594999 load imb.: force 20.9% Step Time Lambda 184595000 3691900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12347e+03 1.19734e+04 1.03633e+01 5.29940e+01 -8.90560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41922e+04 -1.50301e+04 -1.23118e+05 3.05299e+04 -9.25881e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 3.98828e-01 1.96195e-04 DD step 184599999 load imb.: force 21.7% Step Time Lambda 184600000 3692000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02263e+03 1.19588e+04 1.41699e+01 5.56514e+01 -8.91171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43624e+04 -1.48662e+04 -1.23295e+05 3.05038e+04 -9.27907e+04 Temperature Pressure (bar) Constr. rmsd 2.98758e+02 -1.24674e+01 1.98152e-04 DD step 184604999 load imb.: force 21.4% Step Time Lambda 184605000 3692100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30275e+03 1.18586e+04 1.97381e+01 3.73940e+01 -8.95708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34062e+04 -1.48623e+04 -1.22621e+05 3.09870e+04 -9.16338e+04 Temperature Pressure (bar) Constr. rmsd 3.03490e+02 -4.23457e+01 1.93019e-04 DD step 184609999 load imb.: force 20.8% Step Time Lambda 184610000 3692200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04682e+03 1.21722e+04 2.65901e+01 7.98941e+01 -8.90980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48840e+04 -1.51511e+04 -1.23808e+05 3.09493e+04 -9.28583e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 1.71716e+02 2.08694e-04 DD step 184614999 load imb.: force 20.6% Step Time Lambda 184615000 3692300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08843e+03 1.21125e+04 8.96956e+00 6.71654e+01 -8.94343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39302e+04 -1.50476e+04 -1.23135e+05 3.04757e+04 -9.26593e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 1.55656e+01 1.96497e-04 DD step 184619999 load imb.: force 21.9% Step Time Lambda 184620000 3692400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21078e+03 1.22437e+04 1.92022e+01 4.62208e+01 -8.91435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46737e+04 -1.51764e+04 -1.23474e+05 3.07393e+04 -9.27344e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 2.33948e+01 1.96361e-04 DD step 184624999 load imb.: force 21.6% Step Time Lambda 184625000 3692500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07276e+03 1.18871e+04 2.48105e+01 5.51885e+01 -8.92010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41705e+04 -1.49626e+04 -1.23294e+05 3.07086e+04 -9.25857e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 7.44497e+01 2.15435e-04 DD step 184629999 load imb.: force 20.2% Step Time Lambda 184630000 3692600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11908e+03 1.18488e+04 2.34836e+01 5.15459e+01 -8.87406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36365e+04 -1.49273e+04 -1.22261e+05 3.05433e+04 -9.17182e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 -4.00846e+01 1.98081e-04 DD step 184634999 load imb.: force 21.7% Step Time Lambda 184635000 3692700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00250e+03 1.18295e+04 2.84533e+01 5.54677e+01 -8.90287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41804e+04 -1.50643e+04 -1.23357e+05 3.11409e+04 -9.22165e+04 Temperature Pressure (bar) Constr. rmsd 3.04997e+02 -7.72975e+01 2.01847e-04 DD step 184639999 load imb.: force 22.7% Step Time Lambda 184640000 3692800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98365e+03 1.20557e+04 3.00765e+01 5.53394e+01 -8.95384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40784e+04 -1.49682e+04 -1.23460e+05 3.08218e+04 -9.26385e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 -3.39512e+01 2.10206e-04 DD step 184644999 load imb.: force 22.1% Step Time Lambda 184645000 3692900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07801e+03 1.18680e+04 2.10460e+01 6.55416e+01 -8.97697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38363e+04 -1.51107e+04 -1.23684e+05 3.06190e+04 -9.30652e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 -1.11847e+02 1.91666e-04 DD step 184649999 load imb.: force 22.7% Step Time Lambda 184650000 3693000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12745e+03 1.17693e+04 1.93729e+01 7.22212e+01 -8.94254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37417e+04 -1.49532e+04 -1.23132e+05 3.10311e+04 -9.21008e+04 Temperature Pressure (bar) Constr. rmsd 3.03922e+02 3.49090e+01 2.05779e-04 DD step 184654999 load imb.: force 23.1% Step Time Lambda 184655000 3693100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94738e+03 1.18675e+04 1.83505e+01 5.97072e+01 -8.90571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39061e+04 -1.50873e+04 -1.23158e+05 3.07156e+04 -9.24420e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 -3.80595e+01 1.88189e-04 DD step 184659999 load imb.: force 26.9% Step Time Lambda 184660000 3693200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03447e+03 1.20255e+04 1.16553e+01 6.06739e+01 -8.93689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45885e+04 -1.51114e+04 -1.23937e+05 3.09983e+04 -9.29382e+04 Temperature Pressure (bar) Constr. rmsd 3.03601e+02 4.28659e+01 2.13593e-04 DD step 184664999 load imb.: force 23.4% Step Time Lambda 184665000 3693300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10606e+03 1.17614e+04 2.04869e+01 7.17303e+01 -8.91490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39345e+04 -1.49991e+04 -1.23123e+05 3.10727e+04 -9.20501e+04 Temperature Pressure (bar) Constr. rmsd 3.04329e+02 -9.72021e+01 1.93967e-04 DD step 184669999 load imb.: force 19.8% Step Time Lambda 184670000 3693400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19091e+03 1.20356e+04 2.83888e+01 6.56704e+01 -8.95760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43298e+04 -1.49474e+04 -1.23533e+05 3.09585e+04 -9.25742e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 -6.79101e+00 2.07173e-04 DD step 184674999 load imb.: force 22.2% Step Time Lambda 184675000 3693500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09972e+03 1.20520e+04 1.59559e+01 3.64270e+01 -8.93685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35760e+04 -1.52703e+04 -1.23011e+05 3.03922e+04 -9.26185e+04 Temperature Pressure (bar) Constr. rmsd 2.97664e+02 -6.92711e+01 2.11094e-04 DD step 184679999 load imb.: force 20.7% Step Time Lambda 184680000 3693600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91293e+03 1.20793e+04 1.01950e+01 5.02627e+01 -8.84472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46716e+04 -1.50907e+04 -1.23157e+05 3.04213e+04 -9.27355e+04 Temperature Pressure (bar) Constr. rmsd 2.97950e+02 1.68387e+01 2.13661e-04 DD step 184684999 load imb.: force 20.7% Step Time Lambda 184685000 3693700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05366e+03 1.19747e+04 1.01700e+01 5.70429e+01 -8.95161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39724e+04 -1.50651e+04 -1.23458e+05 3.10819e+04 -9.23762e+04 Temperature Pressure (bar) Constr. rmsd 3.04419e+02 -9.32264e+01 2.08295e-04 DD step 184689999 load imb.: force 20.8% Step Time Lambda 184690000 3693800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06271e+03 1.18904e+04 1.66759e+01 5.55543e+01 -8.92432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32838e+04 -1.49973e+04 -1.22499e+05 3.07943e+04 -9.17047e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -5.85091e+01 1.97559e-04 DD step 184694999 load imb.: force 22.1% Step Time Lambda 184695000 3693900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01535e+03 1.19543e+04 5.54383e+00 4.64590e+01 -8.95825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48002e+04 -1.49731e+04 -1.24334e+05 3.07759e+04 -9.35583e+04 Temperature Pressure (bar) Constr. rmsd 3.01422e+02 -5.51514e+01 2.01909e-04 DD step 184699999 load imb.: force 19.5% Step Time Lambda 184700000 3694000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89071e+03 1.19989e+04 3.35151e+01 5.71882e+01 -8.90218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46168e+04 -1.50015e+04 -1.23660e+05 3.07429e+04 -9.29168e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 2.26908e-01 1.96108e-04 DD step 184704999 load imb.: force 24.5% Step Time Lambda 184705000 3694100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17740e+03 1.19137e+04 1.27724e+01 8.30040e+01 -8.93455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33704e+04 -1.50772e+04 -1.22606e+05 3.09072e+04 -9.16990e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 -7.06664e+01 1.89806e-04 DD step 184709999 load imb.: force 23.1% Step Time Lambda 184710000 3694200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04284e+03 1.18822e+04 2.73851e+01 8.55287e+01 -8.92533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.50882e+04 -1.23408e+05 3.04407e+04 -9.29674e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 9.82579e+01 1.89584e-04 DD step 184714999 load imb.: force 24.3% Step Time Lambda 184715000 3694300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17093e+03 1.20524e+04 1.61241e+01 6.20782e+01 -8.91466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37286e+04 -1.50877e+04 -1.22661e+05 3.08170e+04 -9.18443e+04 Temperature Pressure (bar) Constr. rmsd 3.01825e+02 -5.85054e+01 2.00260e-04 DD step 184719999 load imb.: force 23.9% Step Time Lambda 184720000 3694400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05536e+03 1.19013e+04 2.27876e+01 5.94021e+01 -8.89096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41730e+04 -1.50333e+04 -1.23077e+05 3.08331e+04 -9.22440e+04 Temperature Pressure (bar) Constr. rmsd 3.01983e+02 9.72245e+01 2.04840e-04 DD step 184724999 load imb.: force 25.6% Step Time Lambda 184725000 3694500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02089e+03 1.19582e+04 1.49889e+01 6.53697e+01 -8.88678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41151e+04 -1.50105e+04 -1.22934e+05 3.05048e+04 -9.24292e+04 Temperature Pressure (bar) Constr. rmsd 2.98767e+02 -3.11277e+01 1.94683e-04 DD step 184729999 load imb.: force 21.5% Step Time Lambda 184730000 3694600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95158e+03 1.20139e+04 1.74067e+01 4.49160e+01 -8.89663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44353e+04 -1.52081e+04 -1.23582e+05 3.10940e+04 -9.24878e+04 Temperature Pressure (bar) Constr. rmsd 3.04538e+02 4.74852e+01 2.09314e-04 DD step 184734999 load imb.: force 20.9% Step Time Lambda 184735000 3694700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97839e+03 1.19790e+04 1.41022e+01 6.95767e+01 -8.93762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38459e+04 -1.49554e+04 -1.23136e+05 3.09638e+04 -9.21726e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 5.82986e+01 1.85935e-04 DD step 184739999 load imb.: force 22.5% Step Time Lambda 184740000 3694800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22831e+03 1.19860e+04 1.67504e+01 7.91146e+01 -8.92607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42064e+04 -1.49510e+04 -1.23108e+05 3.12190e+04 -9.18888e+04 Temperature Pressure (bar) Constr. rmsd 3.05762e+02 8.59984e+01 1.99997e-04 DD step 184744999 load imb.: force 21.4% Step Time Lambda 184745000 3694900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07257e+03 1.16593e+04 1.31721e+01 5.83275e+01 -8.89857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31514e+04 -1.49477e+04 -1.22281e+05 3.04580e+04 -9.18235e+04 Temperature Pressure (bar) Constr. rmsd 2.98309e+02 7.51094e+01 1.94224e-04 DD step 184749999 load imb.: force 21.9% Step Time Lambda 184750000 3695000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97221e+03 1.18692e+04 1.55214e+01 5.85189e+01 -8.93687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37249e+04 -1.49766e+04 -1.23155e+05 3.07277e+04 -9.24270e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 3.61700e+01 2.13221e-04 DD step 184754999 load imb.: force 23.8% Step Time Lambda 184755000 3695100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92786e+03 1.17199e+04 1.90584e+01 7.90129e+01 -8.94582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38219e+04 -1.49101e+04 -1.23444e+05 3.06739e+04 -9.27705e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -4.31466e+00 1.95494e-04 Writing checkpoint, step 184759260 at Tue Apr 7 23:07:38 2015 DD step 184759999 load imb.: force 23.0% Step Time Lambda 184760000 3695200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07291e+03 1.19292e+04 2.42891e+01 6.89146e+01 -8.90798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37108e+04 -1.49920e+04 -1.22687e+05 3.03717e+04 -9.23157e+04 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 1.14602e+01 1.89061e-04 DD step 184764999 load imb.: force 22.9% Step Time Lambda 184765000 3695300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33990e+03 1.20827e+04 1.31345e+01 7.03236e+01 -8.87484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.50791e+04 -1.22371e+05 3.06911e+04 -9.16798e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 -5.99559e+01 1.93082e-04 DD step 184769999 load imb.: force 24.8% Step Time Lambda 184770000 3695400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12994e+03 1.18075e+04 1.63696e+01 5.87191e+01 -8.94883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35195e+04 -1.50567e+04 -1.23052e+05 3.05346e+04 -9.25174e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 5.20240e+01 1.91303e-04 DD step 184774999 load imb.: force 19.8% Step Time Lambda 184775000 3695500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11175e+03 1.19275e+04 1.05916e+01 6.24737e+01 -8.90526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34174e+04 -1.49178e+04 -1.22275e+05 3.06358e+04 -9.16397e+04 Temperature Pressure (bar) Constr. rmsd 3.00050e+02 -2.31120e+01 1.94551e-04 DD step 184779999 load imb.: force 23.6% Step Time Lambda 184780000 3695600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16711e+03 1.22157e+04 1.95998e+01 7.19782e+01 -8.98570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42155e+04 -1.51216e+04 -1.23720e+05 3.05713e+04 -9.31483e+04 Temperature Pressure (bar) Constr. rmsd 2.99419e+02 -3.20104e+01 2.00172e-04 DD step 184784999 load imb.: force 20.5% Step Time Lambda 184785000 3695700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20458e+03 1.18055e+04 2.51792e+01 5.64737e+01 -8.90397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34169e+04 -1.50344e+04 -1.22399e+05 3.01757e+04 -9.22236e+04 Temperature Pressure (bar) Constr. rmsd 2.95544e+02 -5.95475e+01 1.89323e-04 DD step 184789999 load imb.: force 20.4% Step Time Lambda 184790000 3695800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04882e+03 1.17476e+04 1.39145e+01 5.91314e+01 -8.86094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36463e+04 -1.49762e+04 -1.22362e+05 3.09399e+04 -9.14226e+04 Temperature Pressure (bar) Constr. rmsd 3.03028e+02 5.29972e+01 1.94744e-04 DD step 184794999 load imb.: force 25.0% Step Time Lambda 184795000 3695900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04222e+03 1.19487e+04 2.31168e+01 7.65924e+01 -8.92458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40162e+04 -1.50100e+04 -1.23181e+05 3.06708e+04 -9.25106e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 1.05882e+02 1.91751e-04 DD step 184799999 load imb.: force 23.1% Step Time Lambda 184800000 3696000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01851e+03 1.20185e+04 2.03290e+01 8.14579e+01 -8.88514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43315e+04 -1.51956e+04 -1.23240e+05 3.06931e+04 -9.25467e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 1.29743e+01 1.97651e-04 DD step 184804999 load imb.: force 24.4% Step Time Lambda 184805000 3696100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09399e+03 1.18900e+04 1.73628e+01 5.87462e+01 -8.97892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44016e+04 -1.51305e+04 -1.24261e+05 3.03250e+04 -9.39362e+04 Temperature Pressure (bar) Constr. rmsd 2.97007e+02 2.01996e+01 2.03242e-04 DD step 184809999 load imb.: force 21.5% Step Time Lambda 184810000 3696200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12087e+03 1.19628e+04 2.50030e+01 4.93632e+01 -8.92779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40401e+04 -1.50486e+04 -1.23209e+05 3.06915e+04 -9.25171e+04 Temperature Pressure (bar) Constr. rmsd 3.00596e+02 8.50757e+01 1.94232e-04 DD step 184814999 load imb.: force 21.2% Step Time Lambda 184815000 3696300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08827e+03 1.18654e+04 3.39018e+01 5.75931e+01 -8.97701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40073e+04 -1.50170e+04 -1.23749e+05 3.06026e+04 -9.31466e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 4.88534e+00 1.95873e-04 DD step 184819999 load imb.: force 18.8% Step Time Lambda 184820000 3696400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05991e+03 1.20230e+04 1.53739e+01 6.43192e+01 -8.90883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40482e+04 -1.50714e+04 -1.23045e+05 3.08756e+04 -9.21696e+04 Temperature Pressure (bar) Constr. rmsd 3.02399e+02 -6.66724e+01 1.93457e-04 DD step 184824999 load imb.: force 21.4% Step Time Lambda 184825000 3696500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09604e+03 1.19604e+04 1.34599e+01 4.80363e+01 -8.92899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41210e+04 -1.50235e+04 -1.23316e+05 3.07127e+04 -9.26038e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 -2.09731e+01 1.93678e-04 DD step 184829999 load imb.: force 21.5% Step Time Lambda 184830000 3696600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89198e+03 1.19005e+04 2.55652e+01 5.93692e+01 -8.92184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35190e+04 -1.50353e+04 -1.22895e+05 3.05485e+04 -9.23468e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 5.12021e+00 1.95356e-04 DD step 184834999 load imb.: force 25.3% Step Time Lambda 184835000 3696700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12219e+03 1.19028e+04 1.85224e+01 6.74781e+01 -8.92210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33829e+04 -1.50024e+04 -1.22495e+05 3.11543e+04 -9.13410e+04 Temperature Pressure (bar) Constr. rmsd 3.05129e+02 1.76544e+01 1.92828e-04 DD step 184839999 load imb.: force 21.0% Step Time Lambda 184840000 3696800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16685e+03 1.19667e+04 1.73837e+01 6.98402e+01 -8.96813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44538e+04 -1.50902e+04 -1.24004e+05 3.07256e+04 -9.32789e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 -3.82808e+01 1.98958e-04 DD step 184844999 load imb.: force 22.3% Step Time Lambda 184845000 3696900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05326e+03 1.18533e+04 1.65621e+01 4.16876e+01 -8.89994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38277e+04 -1.50397e+04 -1.22902e+05 3.12025e+04 -9.16995e+04 Temperature Pressure (bar) Constr. rmsd 3.05601e+02 4.62096e+01 2.07546e-04 DD step 184849999 load imb.: force 22.2% Step Time Lambda 184850000 3697000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05512e+03 1.18342e+04 2.62678e+01 3.61891e+01 -8.84489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43046e+04 -1.51572e+04 -1.22959e+05 3.10665e+04 -9.18925e+04 Temperature Pressure (bar) Constr. rmsd 3.04268e+02 -1.48624e+01 1.94042e-04 DD step 184854999 load imb.: force 22.4% Step Time Lambda 184855000 3697100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07405e+03 1.17635e+04 6.79602e+00 4.95982e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30438e+04 -1.47866e+04 -1.22299e+05 3.07696e+04 -9.15291e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 -3.53405e+01 2.00787e-04 DD step 184859999 load imb.: force 19.1% Step Time Lambda 184860000 3697200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98308e+03 1.20481e+04 2.18642e+01 5.36270e+01 -8.91927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42196e+04 -1.50522e+04 -1.23358e+05 3.08620e+04 -9.24958e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 4.26840e+00 1.98354e-04 DD step 184864999 load imb.: force 24.4% Step Time Lambda 184865000 3697300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02068e+03 1.18333e+04 1.39368e+01 5.54740e+01 -8.90163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38053e+04 -1.51284e+04 -1.23027e+05 3.09905e+04 -9.20361e+04 Temperature Pressure (bar) Constr. rmsd 3.03525e+02 1.65024e+01 2.00490e-04 DD step 184869999 load imb.: force 21.8% Step Time Lambda 184870000 3697400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19134e+03 1.18993e+04 1.11568e+01 5.73336e+01 -8.94427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32346e+04 -1.51210e+04 -1.22639e+05 3.06734e+04 -9.19658e+04 Temperature Pressure (bar) Constr. rmsd 3.00419e+02 -4.74804e+01 2.03105e-04 DD step 184874999 load imb.: force 23.8% Step Time Lambda 184875000 3697500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08905e+03 1.20750e+04 1.01620e+01 6.01198e+01 -8.92729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36486e+04 -1.50185e+04 -1.22706e+05 3.08102e+04 -9.18954e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -1.07268e+01 1.91137e-04 DD step 184879999 load imb.: force 20.7% Step Time Lambda 184880000 3697600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27231e+03 1.20523e+04 1.93113e+01 4.47820e+01 -8.93206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40925e+04 -1.51875e+04 -1.23212e+05 3.06427e+04 -9.25692e+04 Temperature Pressure (bar) Constr. rmsd 3.00118e+02 1.32289e+01 1.99970e-04 DD step 184884999 load imb.: force 19.3% Step Time Lambda 184885000 3697700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97651e+03 1.21043e+04 1.35707e+01 7.25494e+01 -8.96654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42720e+04 -1.51930e+04 -1.23963e+05 3.05693e+04 -9.33941e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 -1.66796e+01 2.01131e-04 DD step 184889999 load imb.: force 20.6% Step Time Lambda 184890000 3697800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10829e+03 1.18181e+04 2.17471e+01 6.61613e+01 -8.94553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35292e+04 -1.50052e+04 -1.22975e+05 3.04774e+04 -9.24980e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 -6.32489e+01 1.97997e-04 DD step 184894999 load imb.: force 22.7% Step Time Lambda 184895000 3697900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08119e+03 1.18791e+04 5.73183e+00 5.99457e+01 -8.89964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34910e+04 -1.50378e+04 -1.22499e+05 3.07458e+04 -9.17535e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 2.12691e+01 1.97709e-04 DD step 184899999 load imb.: force 21.0% Step Time Lambda 184900000 3698000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33502e+03 1.18270e+04 2.55008e+01 5.60320e+01 -8.94604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35790e+04 -1.51060e+04 -1.22902e+05 3.06855e+04 -9.22163e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 6.38224e+01 1.83588e-04 DD step 184904999 load imb.: force 25.1% Step Time Lambda 184905000 3698100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04362e+03 1.19313e+04 2.05799e+01 6.44797e+01 -8.92351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38411e+04 -1.51169e+04 -1.23133e+05 3.01568e+04 -9.29763e+04 Temperature Pressure (bar) Constr. rmsd 2.95359e+02 -4.07957e+01 1.89233e-04 DD step 184909999 load imb.: force 20.5% Step Time Lambda 184910000 3698200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99534e+03 1.20409e+04 3.08933e+01 5.63933e+01 -8.97554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35768e+04 -1.50252e+04 -1.23234e+05 3.09933e+04 -9.22405e+04 Temperature Pressure (bar) Constr. rmsd 3.03552e+02 3.26404e+01 1.96827e-04 DD step 184914999 load imb.: force 20.9% Step Time Lambda 184915000 3698300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13328e+03 1.16766e+04 1.68001e+01 7.31104e+01 -8.96287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30740e+04 -1.49038e+04 -1.22707e+05 3.02479e+04 -9.24589e+04 Temperature Pressure (bar) Constr. rmsd 2.96251e+02 -3.35395e+01 1.96136e-04 DD step 184919999 load imb.: force 20.0% Step Time Lambda 184920000 3698400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92205e+03 1.17234e+04 2.04812e+01 5.64759e+01 -8.89108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36948e+04 -1.49312e+04 -1.22814e+05 3.04335e+04 -9.23809e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 -6.34863e+01 1.94636e-04 DD step 184924999 load imb.: force 18.9% Step Time Lambda 184925000 3698500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12209e+03 1.19642e+04 2.96302e+01 6.85092e+01 -8.92085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42630e+04 -1.51834e+04 -1.23470e+05 3.07566e+04 -9.27139e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 8.55933e+01 1.93215e-04 DD step 184929999 load imb.: force 24.1% Step Time Lambda 184930000 3698600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95950e+03 1.15755e+04 1.64629e+01 6.45293e+01 -8.94668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29440e+04 -1.48581e+04 -1.22653e+05 3.07241e+04 -9.19288e+04 Temperature Pressure (bar) Constr. rmsd 3.00915e+02 4.67172e+01 1.93023e-04 DD step 184934999 load imb.: force 19.3% Step Time Lambda 184935000 3698700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18800e+03 1.17798e+04 1.45793e+01 7.06245e+01 -8.87956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31930e+04 -1.49606e+04 -1.21896e+05 3.08101e+04 -9.10861e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 -8.48791e+01 2.11032e-04 DD step 184939999 load imb.: force 21.2% Step Time Lambda 184940000 3698800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06701e+03 1.19957e+04 9.79847e+00 5.24664e+01 -8.91284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.50852e+04 -1.23294e+05 3.05364e+04 -9.27579e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 6.72189e+01 1.99178e-04 DD step 184944999 load imb.: force 21.7% Step Time Lambda 184945000 3698900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01211e+03 1.18733e+04 1.64560e+01 6.29667e+01 -8.92270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41327e+04 -1.49926e+04 -1.23387e+05 3.04561e+04 -9.29313e+04 Temperature Pressure (bar) Constr. rmsd 2.98291e+02 5.83397e+01 2.14597e-04 DD step 184949999 load imb.: force 21.2% Step Time Lambda 184950000 3699000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10004e+03 1.19845e+04 1.37017e+01 5.07733e+01 -8.96567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39138e+04 -1.49445e+04 -1.23366e+05 3.07291e+04 -9.26369e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 -4.86819e+01 2.04547e-04 DD step 184954999 load imb.: force 23.0% Step Time Lambda 184955000 3699100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25493e+03 1.19482e+04 1.73929e+01 5.73276e+01 -8.94570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36594e+04 -1.50459e+04 -1.22884e+05 3.04798e+04 -9.24046e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 -1.35052e+02 2.03411e-04 DD step 184959999 load imb.: force 20.1% Step Time Lambda 184960000 3699200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96460e+03 1.19176e+04 1.20661e+01 6.05835e+01 -8.91309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.49903e+04 -1.23225e+05 3.09174e+04 -9.23073e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 3.25170e+01 1.89977e-04 DD step 184964999 load imb.: force 20.2% Step Time Lambda 184965000 3699300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31662e+03 1.19397e+04 1.27453e+01 4.16628e+01 -8.95511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39915e+04 -1.51253e+04 -1.23357e+05 3.05745e+04 -9.27828e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 5.93148e+01 2.01091e-04 DD step 184969999 load imb.: force 21.7% Step Time Lambda 184970000 3699400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11573e+03 1.18952e+04 1.65967e+01 5.41028e+01 -8.97623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39535e+04 -1.50120e+04 -1.23646e+05 3.06104e+04 -9.30358e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 -8.43642e+01 1.93908e-04 DD step 184974999 load imb.: force 24.9% Step Time Lambda 184975000 3699500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10715e+03 1.17488e+04 2.19045e+01 3.91994e+01 -8.92898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38891e+04 -1.49645e+04 -1.23226e+05 3.04350e+04 -9.27913e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 -1.77678e+01 1.93884e-04 DD step 184979999 load imb.: force 21.1% Step Time Lambda 184980000 3699600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18686e+03 1.19487e+04 1.43165e+01 5.55170e+01 -8.93113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40264e+04 -1.51219e+04 -1.23254e+05 3.05601e+04 -9.26942e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 3.23430e+01 2.11124e-04 DD step 184984999 load imb.: force 22.6% Step Time Lambda 184985000 3699700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94373e+03 1.19304e+04 7.19070e+00 5.12246e+01 -8.95671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40862e+04 -1.51269e+04 -1.23848e+05 3.08985e+04 -9.29492e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 2.88853e+01 2.03592e-04 DD step 184989999 load imb.: force 21.2% Step Time Lambda 184990000 3699800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94289e+03 1.16715e+04 2.10957e+01 7.41931e+01 -8.88102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36321e+04 -1.48878e+04 -1.22620e+05 3.08658e+04 -9.17545e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 -4.76843e+01 1.91229e-04 DD step 184994999 load imb.: force 21.9% Step Time Lambda 184995000 3699900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94318e+03 1.20513e+04 1.57374e+01 5.63197e+01 -8.94328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42381e+04 -1.51175e+04 -1.23722e+05 3.00604e+04 -9.36616e+04 Temperature Pressure (bar) Constr. rmsd 2.94414e+02 2.67485e+01 2.04830e-04 DD step 184999999 load imb.: force 20.6% Step Time Lambda 185000000 3700000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87661e+03 1.18295e+04 1.41842e+01 5.00893e+01 -8.89266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34062e+04 -1.47559e+04 -1.22318e+05 3.09948e+04 -9.13236e+04 Temperature Pressure (bar) Constr. rmsd 3.03566e+02 -6.15259e+01 2.03404e-04 DD step 185004999 load imb.: force 19.1% Step Time Lambda 185005000 3700100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11764e+03 1.18633e+04 2.30480e+01 5.63487e+01 -8.93286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39832e+04 -1.51231e+04 -1.23375e+05 3.06253e+04 -9.27494e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 1.33104e+02 2.03514e-04 DD step 185009999 load imb.: force 20.5% Step Time Lambda 185010000 3700200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16680e+03 1.19091e+04 1.57985e+01 4.70298e+01 -8.96996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40084e+04 -1.49439e+04 -1.23513e+05 3.09468e+04 -9.25663e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 1.99066e+01 2.00562e-04 DD step 185014999 load imb.: force 22.6% Step Time Lambda 185015000 3700300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05954e+03 1.20213e+04 2.04175e+01 5.07647e+01 -8.89560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42228e+04 -1.51206e+04 -1.23147e+05 3.10568e+04 -9.20907e+04 Temperature Pressure (bar) Constr. rmsd 3.04173e+02 -3.25935e+01 2.07299e-04 DD step 185019999 load imb.: force 22.9% Step Time Lambda 185020000 3700400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94771e+03 1.20124e+04 2.41421e+01 5.39180e+01 -8.88459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36759e+04 -1.50268e+04 -1.22510e+05 3.07889e+04 -9.17216e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 8.09731e+00 2.00781e-04 DD step 185024999 load imb.: force 21.1% Step Time Lambda 185025000 3700500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05649e+03 1.21501e+04 2.91119e+01 6.24593e+01 -8.85023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44140e+04 -1.51155e+04 -1.22734e+05 3.05689e+04 -9.21648e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 1.21059e+02 1.96304e-04 DD step 185029999 load imb.: force 25.0% Step Time Lambda 185030000 3700600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17250e+03 1.19226e+04 1.84201e+01 6.29996e+01 -8.88904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42263e+04 -1.50657e+04 -1.23006e+05 3.09970e+04 -9.20090e+04 Temperature Pressure (bar) Constr. rmsd 3.03588e+02 7.78738e+01 2.19910e-04 DD step 185034999 load imb.: force 21.4% Step Time Lambda 185035000 3700700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97827e+03 1.18472e+04 1.44540e+01 6.86825e+01 -8.89739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34052e+04 -1.49505e+04 -1.22421e+05 3.10839e+04 -9.13370e+04 Temperature Pressure (bar) Constr. rmsd 3.04439e+02 -6.75691e+01 2.02669e-04 DD step 185039999 load imb.: force 21.8% Step Time Lambda 185040000 3700800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97855e+03 1.19819e+04 1.05508e+01 5.02765e+01 -8.89661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46882e+04 -1.50974e+04 -1.23730e+05 3.09704e+04 -9.27600e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 7.80685e+00 2.10760e-04 DD step 185044999 load imb.: force 17.5% Step Time Lambda 185045000 3700900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05067e+03 1.16309e+04 1.78376e+01 5.67962e+01 -8.94036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33845e+04 -1.49244e+04 -1.22956e+05 3.06797e+04 -9.22767e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 -6.75299e+01 2.05548e-04 DD step 185049999 load imb.: force 20.2% Step Time Lambda 185050000 3701000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21334e+03 1.20278e+04 1.42621e+01 6.57011e+01 -8.93834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40018e+04 -1.50429e+04 -1.23107e+05 3.11414e+04 -9.19657e+04 Temperature Pressure (bar) Constr. rmsd 3.05002e+02 7.09256e+00 1.97173e-04 DD step 185054999 load imb.: force 23.0% Step Time Lambda 185055000 3701100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85360e+03 1.21339e+04 2.13443e+01 5.51145e+01 -8.88054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45105e+04 -1.51040e+04 -1.23356e+05 3.00959e+04 -9.32599e+04 Temperature Pressure (bar) Constr. rmsd 2.94763e+02 8.79477e+01 2.02871e-04 DD step 185059999 load imb.: force 21.6% Step Time Lambda 185060000 3701200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92341e+03 1.18727e+04 1.55669e+01 3.95593e+01 -8.94270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39548e+04 -1.48752e+04 -1.23406e+05 3.04994e+04 -9.29064e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 -8.97324e+01 2.00814e-04 DD step 185064999 load imb.: force 21.0% Step Time Lambda 185065000 3701300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18788e+03 1.17196e+04 2.04187e+01 5.54235e+01 -8.97125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40201e+04 -1.50293e+04 -1.23779e+05 3.03708e+04 -9.34078e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 1.50570e+01 1.87809e-04 DD step 185069999 load imb.: force 21.8% Step Time Lambda 185070000 3701400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18775e+03 1.20769e+04 1.34772e+01 4.89228e+01 -8.93759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44661e+04 -1.51828e+04 -1.23698e+05 3.07238e+04 -9.29740e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 2.82128e+00 1.98820e-04 DD step 185074999 load imb.: force 21.8% Step Time Lambda 185075000 3701500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12648e+03 1.18196e+04 1.79383e+01 6.07800e+01 -8.91886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42479e+04 -1.50342e+04 -1.23446e+05 3.11712e+04 -9.22746e+04 Temperature Pressure (bar) Constr. rmsd 3.05294e+02 8.36357e+00 2.00597e-04 DD step 185079999 load imb.: force 22.8% Step Time Lambda 185080000 3701600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13446e+03 1.19116e+04 1.37011e+01 5.65281e+01 -8.91323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47950e+04 -1.52697e+04 -1.24081e+05 3.06804e+04 -9.34004e+04 Temperature Pressure (bar) Constr. rmsd 3.00488e+02 1.10026e+02 1.91000e-04 DD step 185084999 load imb.: force 19.8% Step Time Lambda 185085000 3701700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88871e+03 1.19158e+04 2.95677e+01 5.69252e+01 -8.90119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36705e+04 -1.49661e+04 -1.22758e+05 3.06236e+04 -9.21340e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 -4.70265e+01 2.00874e-04 DD step 185089999 load imb.: force 21.1% Step Time Lambda 185090000 3701800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93395e+03 1.18787e+04 2.09283e+01 4.65087e+01 -8.91906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38245e+04 -1.48458e+04 -1.22981e+05 3.06400e+04 -9.23408e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 1.07882e+02 1.90617e-04 DD step 185094999 load imb.: force 21.0% Step Time Lambda 185095000 3701900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99586e+03 1.21926e+04 2.01870e+01 3.93826e+01 -8.93176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41883e+04 -1.50212e+04 -1.23279e+05 3.03328e+04 -9.29464e+04 Temperature Pressure (bar) Constr. rmsd 2.97082e+02 3.34629e+01 1.88690e-04 DD step 185099999 load imb.: force 22.1% Step Time Lambda 185100000 3702000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29359e+03 1.18885e+04 1.60521e+01 4.93071e+01 -8.92059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36423e+04 -1.50933e+04 -1.22694e+05 3.06628e+04 -9.20313e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -9.09121e-01 1.92333e-04 DD step 185104999 load imb.: force 21.6% Step Time Lambda 185105000 3702100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10645e+03 1.19584e+04 1.67079e+01 6.53549e+01 -9.00056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40139e+04 -1.50791e+04 -1.23952e+05 3.03415e+04 -9.36102e+04 Temperature Pressure (bar) Constr. rmsd 2.97168e+02 3.26750e+01 2.01058e-04 DD step 185109999 load imb.: force 22.1% Step Time Lambda 185110000 3702200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96067e+03 1.18132e+04 2.82152e+01 7.28613e+01 -8.95446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42769e+04 -1.49059e+04 -1.23852e+05 3.08071e+04 -9.30453e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 9.41756e+00 1.90741e-04 DD step 185114999 load imb.: force 20.4% Step Time Lambda 185115000 3702300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95780e+03 1.20338e+04 1.90820e+01 4.20344e+01 -8.98329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40044e+04 -1.50422e+04 -1.23827e+05 3.10308e+04 -9.27960e+04 Temperature Pressure (bar) Constr. rmsd 3.03919e+02 1.48928e+01 1.97607e-04 DD step 185119999 load imb.: force 25.6% Step Time Lambda 185120000 3702400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16242e+03 1.17509e+04 1.74681e+01 6.11055e+01 -8.93906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32879e+04 -1.50202e+04 -1.22707e+05 3.06565e+04 -9.20503e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 3.69698e+01 1.91335e-04 DD step 185124999 load imb.: force 23.3% Step Time Lambda 185125000 3702500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26046e+03 1.21204e+04 1.43052e+01 4.41691e+01 -8.95391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42378e+04 -1.51725e+04 -1.23510e+05 3.08953e+04 -9.26148e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 -3.77408e+01 1.92083e-04 DD step 185129999 load imb.: force 22.1% Step Time Lambda 185130000 3702600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84210e+03 1.20340e+04 1.83958e+01 4.46151e+01 -8.90950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45894e+04 -1.50207e+04 -1.23766e+05 3.05311e+04 -9.32349e+04 Temperature Pressure (bar) Constr. rmsd 2.99025e+02 -3.88594e+01 1.81156e-04 DD step 185134999 load imb.: force 22.8% Step Time Lambda 185135000 3702700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86518e+03 1.19498e+04 1.90102e+01 5.80361e+01 -8.93719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39304e+04 -1.49521e+04 -1.23362e+05 3.06927e+04 -9.26698e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 -5.88916e+01 1.90124e-04 DD step 185139999 load imb.: force 18.9% Step Time Lambda 185140000 3702800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07354e+03 1.18179e+04 2.06836e+01 5.49936e+01 -8.94537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33271e+04 -1.48379e+04 -1.22652e+05 3.04429e+04 -9.22088e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 -3.34914e+01 2.06043e-04 DD step 185144999 load imb.: force 21.2% Step Time Lambda 185145000 3702900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96073e+03 1.17983e+04 9.75902e+00 1.00833e+02 -8.91372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38126e+04 -1.49089e+04 -1.22989e+05 3.09425e+04 -9.20465e+04 Temperature Pressure (bar) Constr. rmsd 3.03054e+02 -8.61012e+01 1.99472e-04 DD step 185149999 load imb.: force 20.1% Step Time Lambda 185150000 3703000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02076e+03 1.20027e+04 3.25553e+01 6.88935e+01 -8.96623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37699e+04 -1.51337e+04 -1.23441e+05 3.03450e+04 -9.30961e+04 Temperature Pressure (bar) Constr. rmsd 2.97202e+02 7.20777e+01 1.93205e-04 DD step 185154999 load imb.: force 25.0% Step Time Lambda 185155000 3703100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13904e+03 1.19782e+04 1.55520e+01 6.06461e+01 -8.89917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46569e+04 -1.51045e+04 -1.23560e+05 3.06490e+04 -9.29106e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 5.13529e+01 2.03175e-04 DD step 185159999 load imb.: force 21.4% Step Time Lambda 185160000 3703200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93951e+03 1.18801e+04 2.67405e+01 6.26431e+01 -8.89968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44990e+04 -1.49818e+04 -1.23569e+05 3.07625e+04 -9.28061e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 8.91254e+01 2.00184e-04 DD step 185164999 load imb.: force 18.8% Step Time Lambda 185165000 3703300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17804e+03 1.16887e+04 1.23190e+01 5.58798e+01 -8.95416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29502e+04 -1.49137e+04 -1.22471e+05 3.04173e+04 -9.20532e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 -4.90844e+01 1.91627e-04 DD step 185169999 load imb.: force 20.9% Step Time Lambda 185170000 3703400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00931e+03 1.19368e+04 2.10525e+01 4.27481e+01 -8.96193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32031e+04 -1.49227e+04 -1.22735e+05 3.08726e+04 -9.18626e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 3.74555e+01 1.96284e-04 DD step 185174999 load imb.: force 21.4% Step Time Lambda 185175000 3703500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21073e+03 1.18479e+04 1.66520e+01 4.15209e+01 -8.95463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41236e+04 -1.49844e+04 -1.23537e+05 3.06804e+04 -9.28570e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 5.79281e+01 1.98027e-04 DD step 185179999 load imb.: force 20.5% Step Time Lambda 185180000 3703600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02925e+03 1.17977e+04 2.30598e+01 4.92541e+01 -8.93080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42689e+04 -1.50309e+04 -1.23709e+05 3.08635e+04 -9.28451e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 2.06478e+01 2.02035e-04 DD step 185184999 load imb.: force 20.1% Step Time Lambda 185185000 3703700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83913e+03 1.18281e+04 1.22853e+01 5.47870e+01 -8.92432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36795e+04 -1.48860e+04 -1.23074e+05 3.07836e+04 -9.22908e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 -1.44479e+01 1.92150e-04 DD step 185189999 load imb.: force 21.8% Step Time Lambda 185190000 3703800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95070e+03 1.17918e+04 8.36749e+00 8.16530e+01 -8.91197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37608e+04 -1.48719e+04 -1.22920e+05 3.10837e+04 -9.18362e+04 Temperature Pressure (bar) Constr. rmsd 3.04437e+02 1.68347e+02 1.96992e-04 DD step 185194999 load imb.: force 23.0% Step Time Lambda 185195000 3703900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13852e+03 1.19224e+04 1.62534e+01 6.14977e+01 -8.89951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40919e+04 -1.50244e+04 -1.22973e+05 3.08226e+04 -9.21502e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 7.98767e+01 2.05676e-04 DD step 185199999 load imb.: force 23.9% Step Time Lambda 185200000 3704000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03786e+03 1.17033e+04 1.61093e+01 6.07983e+01 -8.98236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37601e+04 -1.48524e+04 -1.23618e+05 3.00864e+04 -9.35317e+04 Temperature Pressure (bar) Constr. rmsd 2.94670e+02 9.94925e+00 1.97382e-04 DD step 185204999 load imb.: force 20.5% Step Time Lambda 185205000 3704100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92054e+03 1.20446e+04 2.30521e+01 6.98455e+01 -8.92115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37512e+04 -1.50427e+04 -1.22947e+05 3.04738e+04 -9.24737e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 5.14246e+01 1.99006e-04 DD step 185209999 load imb.: force 19.5% Step Time Lambda 185210000 3704200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87770e+03 1.18607e+04 1.35869e+01 4.09744e+01 -8.94862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35769e+04 -1.51183e+04 -1.23388e+05 3.02679e+04 -9.31206e+04 Temperature Pressure (bar) Constr. rmsd 2.96447e+02 -9.75162e+01 2.06593e-04 DD step 185214999 load imb.: force 21.0% Step Time Lambda 185215000 3704300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02949e+03 1.21381e+04 1.07472e+01 4.47542e+01 -8.93281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41880e+04 -1.50923e+04 -1.23385e+05 3.09810e+04 -9.24044e+04 Temperature Pressure (bar) Constr. rmsd 3.03431e+02 -8.81557e+00 2.02367e-04 Writing checkpoint, step 185218145 at Tue Apr 7 23:22:38 2015 DD step 185219999 load imb.: force 24.9% Step Time Lambda 185220000 3704400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90484e+03 1.18850e+04 1.34049e+01 7.23814e+01 -8.96645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29497e+04 -1.49406e+04 -1.22679e+05 3.08845e+04 -9.17947e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 -1.03016e+02 1.99362e-04 DD step 185224999 load imb.: force 21.8% Step Time Lambda 185225000 3704500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98964e+03 1.18680e+04 1.20320e+01 5.72132e+01 -8.96629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40571e+04 -1.48501e+04 -1.23643e+05 3.09078e+04 -9.27356e+04 Temperature Pressure (bar) Constr. rmsd 3.02714e+02 -1.97124e+01 2.01136e-04 DD step 185229999 load imb.: force 22.6% Step Time Lambda 185230000 3704600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08595e+03 1.18883e+04 1.93402e+01 6.13437e+01 -8.91448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41036e+04 -1.51523e+04 -1.23346e+05 3.01858e+04 -9.31600e+04 Temperature Pressure (bar) Constr. rmsd 2.95643e+02 -2.82731e+01 1.86825e-04 DD step 185234999 load imb.: force 24.6% Step Time Lambda 185235000 3704700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94284e+03 1.19672e+04 1.67946e+01 6.41886e+01 -8.93161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37688e+04 -1.50917e+04 -1.23186e+05 3.09543e+04 -9.22314e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 7.77117e+01 1.94971e-04 DD step 185239999 load imb.: force 21.2% Step Time Lambda 185240000 3704800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97665e+03 1.18872e+04 3.14501e+01 5.12078e+01 -8.92787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45309e+04 -1.51174e+04 -1.23980e+05 3.08550e+04 -9.31255e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 -4.48227e+01 1.96932e-04 DD step 185244999 load imb.: force 20.5% Step Time Lambda 185245000 3704900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17253e+03 1.18197e+04 1.55009e+01 3.66302e+01 -8.94027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39070e+04 -1.50936e+04 -1.23359e+05 3.07192e+04 -9.26397e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 8.42295e+01 1.90014e-04 DD step 185249999 load imb.: force 20.9% Step Time Lambda 185250000 3705000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14493e+03 1.18989e+04 1.94473e+01 7.06590e+01 -8.97278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38665e+04 -1.51110e+04 -1.23571e+05 3.04860e+04 -9.30854e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 -6.43552e+00 1.84994e-04 DD step 185254999 load imb.: force 20.0% Step Time Lambda 185255000 3705100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12787e+03 1.20562e+04 8.45240e+00 5.28186e+01 -8.89740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39884e+04 -1.52286e+04 -1.22946e+05 3.03432e+04 -9.26025e+04 Temperature Pressure (bar) Constr. rmsd 2.97184e+02 -4.91658e+01 1.87617e-04 DD step 185259999 load imb.: force 21.0% Step Time Lambda 185260000 3705200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05996e+03 1.21302e+04 2.50010e+01 6.57534e+01 -8.94420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41400e+04 -1.52095e+04 -1.23511e+05 3.06888e+04 -9.28219e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 -6.89973e+01 2.05148e-04 DD step 185264999 load imb.: force 19.0% Step Time Lambda 185265000 3705300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03785e+03 1.19396e+04 1.13878e+01 6.92845e+01 -8.94927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41776e+04 -1.50332e+04 -1.23645e+05 3.09948e+04 -9.26506e+04 Temperature Pressure (bar) Constr. rmsd 3.03566e+02 7.28862e+01 2.01819e-04 DD step 185269999 load imb.: force 23.9% Step Time Lambda 185270000 3705400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03550e+03 1.19332e+04 1.55088e+01 5.18339e+01 -8.93087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40258e+04 -1.50044e+04 -1.23303e+05 3.05732e+04 -9.27297e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 7.13213e+00 1.94803e-04 DD step 185274999 load imb.: force 20.7% Step Time Lambda 185275000 3705500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93892e+03 1.17156e+04 1.54631e+01 7.45531e+01 -8.90740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37949e+04 -1.49944e+04 -1.23119e+05 3.03685e+04 -9.27502e+04 Temperature Pressure (bar) Constr. rmsd 2.97433e+02 1.07756e+02 1.96424e-04 DD step 185279999 load imb.: force 19.3% Step Time Lambda 185280000 3705600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28012e+03 1.18684e+04 9.54146e+00 6.74911e+01 -8.97184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42877e+04 -1.50736e+04 -1.23854e+05 3.10147e+04 -9.28395e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 9.33669e+01 2.04118e-04 DD step 185284999 load imb.: force 19.6% Step Time Lambda 185285000 3705700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12339e+03 1.19324e+04 2.12976e+01 7.91182e+01 -8.91183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38753e+04 -1.49941e+04 -1.22831e+05 3.05931e+04 -9.22384e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 1.45935e+01 2.00461e-04 DD step 185289999 load imb.: force 21.0% Step Time Lambda 185290000 3705800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00729e+03 1.20020e+04 1.45426e+01 6.51762e+01 -8.93477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37191e+04 -1.49743e+04 -1.22952e+05 3.06048e+04 -9.23473e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 6.64325e+01 2.05149e-04 DD step 185294999 load imb.: force 21.4% Step Time Lambda 185295000 3705900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19225e+03 1.21063e+04 2.69127e+01 4.83664e+01 -8.93182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47489e+04 -1.52047e+04 -1.23898e+05 3.04678e+04 -9.34303e+04 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 -1.46519e+02 2.04337e-04 DD step 185299999 load imb.: force 18.7% Step Time Lambda 185300000 3706000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15864e+03 1.18767e+04 1.49411e+01 4.85840e+01 -8.97094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36859e+04 -1.51217e+04 -1.23418e+05 3.04364e+04 -9.29816e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 -1.08112e+01 2.04909e-04 DD step 185304999 load imb.: force 24.2% Step Time Lambda 185305000 3706100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09306e+03 1.17667e+04 9.19651e+00 6.32179e+01 -8.95410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41302e+04 -1.50104e+04 -1.23749e+05 3.06681e+04 -9.30812e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 1.02621e+02 1.99522e-04 DD step 185309999 load imb.: force 22.0% Step Time Lambda 185310000 3706200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02170e+03 1.18921e+04 2.41667e+01 5.16458e+01 -8.95055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39660e+04 -1.49169e+04 -1.23399e+05 3.08630e+04 -9.25359e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -4.79401e+01 1.99870e-04 DD step 185314999 load imb.: force 20.3% Step Time Lambda 185315000 3706300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16020e+03 1.19064e+04 1.58162e+01 4.46366e+01 -8.97306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40063e+04 -1.51094e+04 -1.23719e+05 3.10536e+04 -9.26655e+04 Temperature Pressure (bar) Constr. rmsd 3.04143e+02 2.77950e+00 2.12006e-04 DD step 185319999 load imb.: force 20.5% Step Time Lambda 185320000 3706400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07820e+03 1.18243e+04 2.37920e+01 9.11037e+01 -8.95348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27039e+04 -1.49509e+04 -1.22172e+05 3.10219e+04 -9.11502e+04 Temperature Pressure (bar) Constr. rmsd 3.03832e+02 -7.96798e+01 2.00913e-04 DD step 185324999 load imb.: force 25.8% Step Time Lambda 185325000 3706500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09589e+03 1.17288e+04 2.08451e+01 6.60417e+01 -8.95318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32896e+04 -1.48512e+04 -1.22761e+05 3.08306e+04 -9.19305e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 4.48024e+01 1.93359e-04 DD step 185329999 load imb.: force 21.9% Step Time Lambda 185330000 3706600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93731e+03 1.17380e+04 1.06118e+01 6.08006e+01 -9.01057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35173e+04 -1.49347e+04 -1.23811e+05 3.06278e+04 -9.31832e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 3.31295e+01 1.96291e-04 DD step 185334999 load imb.: force 23.2% Step Time Lambda 185335000 3706700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02574e+03 1.20466e+04 8.67539e+00 7.89744e+01 -8.97344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38447e+04 -1.50782e+04 -1.23497e+05 3.08253e+04 -9.26720e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 1.62029e+01 2.14447e-04 DD step 185339999 load imb.: force 23.7% Step Time Lambda 185340000 3706800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93733e+03 1.18087e+04 2.05852e+01 5.77070e+01 -8.96522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.48874e+04 -1.23621e+05 3.03822e+04 -9.32390e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 5.88411e+01 2.00368e-04 DD step 185344999 load imb.: force 21.0% Step Time Lambda 185345000 3706900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07164e+03 1.20056e+04 8.20657e+00 5.29536e+01 -8.97467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39440e+04 -1.50982e+04 -1.23651e+05 3.07316e+04 -9.29190e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 6.21284e+01 2.05741e-04 DD step 185349999 load imb.: force 23.2% Step Time Lambda 185350000 3707000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25909e+03 1.19669e+04 1.48465e+01 4.07950e+01 -8.91166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43287e+04 -1.50967e+04 -1.23260e+05 3.07808e+04 -9.24796e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 -6.05239e+01 2.02224e-04 DD step 185354999 load imb.: force 20.9% Step Time Lambda 185355000 3707100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17480e+03 1.19769e+04 1.06568e+01 4.81576e+01 -8.92236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40302e+04 -1.52255e+04 -1.23269e+05 3.01285e+04 -9.31404e+04 Temperature Pressure (bar) Constr. rmsd 2.95081e+02 -7.20429e+01 1.95457e-04 DD step 185359999 load imb.: force 22.6% Step Time Lambda 185360000 3707200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00524e+03 1.19144e+04 2.20548e+01 8.03472e+01 -8.98848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33574e+04 -1.50388e+04 -1.23259e+05 3.03272e+04 -9.29318e+04 Temperature Pressure (bar) Constr. rmsd 2.97028e+02 -8.18837e+01 2.04544e-04 DD step 185364999 load imb.: force 20.4% Step Time Lambda 185365000 3707300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00491e+03 1.19197e+04 1.00539e+01 6.54550e+01 -8.86934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36063e+04 -1.49681e+04 -1.22268e+05 3.06324e+04 -9.16354e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 -2.96736e+01 1.88949e-04 DD step 185369999 load imb.: force 22.8% Step Time Lambda 185370000 3707400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09209e+03 1.19967e+04 1.39380e+01 5.79418e+01 -8.94942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41675e+04 -1.49985e+04 -1.23500e+05 3.09849e+04 -9.25146e+04 Temperature Pressure (bar) Constr. rmsd 3.03469e+02 -4.46313e+01 1.97955e-04 DD step 185374999 load imb.: force 21.1% Step Time Lambda 185375000 3707500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10639e+03 1.17700e+04 1.35964e+01 6.39412e+01 -8.95694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36293e+04 -1.48943e+04 -1.23139e+05 3.05862e+04 -9.25528e+04 Temperature Pressure (bar) Constr. rmsd 2.99564e+02 -3.33647e+01 2.17068e-04 DD step 185379999 load imb.: force 23.0% Step Time Lambda 185380000 3707600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15046e+03 1.19514e+04 1.56140e+01 5.26257e+01 -9.00772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35758e+04 -1.49322e+04 -1.23415e+05 3.04709e+04 -9.29442e+04 Temperature Pressure (bar) Constr. rmsd 2.98435e+02 5.10575e+00 1.94415e-04 DD step 185384999 load imb.: force 21.8% Step Time Lambda 185385000 3707700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03129e+03 1.19145e+04 1.02530e+01 4.94076e+01 -8.98988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38067e+04 -1.50395e+04 -1.23740e+05 3.11086e+04 -9.26309e+04 Temperature Pressure (bar) Constr. rmsd 3.04681e+02 2.41779e+01 1.98312e-04 DD step 185389999 load imb.: force 19.9% Step Time Lambda 185390000 3707800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09253e+03 1.19018e+04 1.52049e+01 5.63927e+01 -8.98437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37068e+04 -1.50923e+04 -1.23577e+05 3.03492e+04 -9.32277e+04 Temperature Pressure (bar) Constr. rmsd 2.97243e+02 7.69455e+00 1.88596e-04 DD step 185394999 load imb.: force 18.7% Step Time Lambda 185395000 3707900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10338e+03 1.19187e+04 1.21346e+01 8.40561e+01 -8.95570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42030e+04 -1.51011e+04 -1.23743e+05 3.07064e+04 -9.30364e+04 Temperature Pressure (bar) Constr. rmsd 3.00742e+02 3.15091e+01 2.08675e-04 DD step 185399999 load imb.: force 21.1% Step Time Lambda 185400000 3708000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88456e+03 1.18883e+04 1.33576e+01 5.25414e+01 -8.96396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37212e+04 -1.49865e+04 -1.23509e+05 3.11424e+04 -9.23663e+04 Temperature Pressure (bar) Constr. rmsd 3.05012e+02 3.79994e+01 1.94162e-04 DD step 185404999 load imb.: force 23.3% Step Time Lambda 185405000 3708100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31932e+03 1.17898e+04 2.27762e+01 5.18570e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46000e+04 -1.51718e+04 -1.23910e+05 3.05318e+04 -9.33787e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 2.00577e+01 2.03312e-04 DD step 185409999 load imb.: force 20.8% Step Time Lambda 185410000 3708200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10324e+03 1.18466e+04 1.57004e+01 5.48757e+01 -8.91617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34142e+04 -1.48657e+04 -1.22421e+05 3.08623e+04 -9.15589e+04 Temperature Pressure (bar) Constr. rmsd 3.02269e+02 -9.70624e+01 2.27798e-04 DD step 185414999 load imb.: force 24.0% Step Time Lambda 185415000 3708300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99722e+03 1.19157e+04 1.74962e+01 7.22079e+01 -8.91522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39077e+04 -1.49934e+04 -1.23051e+05 3.08056e+04 -9.22451e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 3.18533e+01 2.01483e-04 DD step 185419999 load imb.: force 24.7% Step Time Lambda 185420000 3708400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05408e+03 1.18189e+04 1.61477e+01 5.21576e+01 -8.93495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40819e+04 -1.51651e+04 -1.23655e+05 3.11178e+04 -9.25373e+04 Temperature Pressure (bar) Constr. rmsd 3.04771e+02 6.76754e+01 2.03790e-04 DD step 185424999 load imb.: force 20.8% Step Time Lambda 185425000 3708500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89854e+03 1.17906e+04 1.88992e+01 6.22294e+01 -8.96070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40304e+04 -1.49682e+04 -1.23835e+05 3.07604e+04 -9.30750e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 2.12351e+01 2.02512e-04 DD step 185429999 load imb.: force 21.4% Step Time Lambda 185430000 3708600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30515e+03 1.18346e+04 3.71829e+01 6.59826e+01 -8.96475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38008e+04 -1.50686e+04 -1.23274e+05 3.03334e+04 -9.29406e+04 Temperature Pressure (bar) Constr. rmsd 2.97088e+02 -8.06144e+01 1.84011e-04 DD step 185434999 load imb.: force 20.5% Step Time Lambda 185435000 3708700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83393e+03 1.20281e+04 9.02825e+00 4.51103e+01 -8.95690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36535e+04 -1.50138e+04 -1.23320e+05 3.09505e+04 -9.23696e+04 Temperature Pressure (bar) Constr. rmsd 3.03133e+02 1.50049e+01 1.94602e-04 DD step 185439999 load imb.: force 20.8% Step Time Lambda 185440000 3708800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02032e+03 1.20040e+04 1.21472e+01 6.67797e+01 -8.94628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33700e+04 -1.50070e+04 -1.22737e+05 3.08356e+04 -9.19010e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 -2.38906e+01 2.04270e-04 DD step 185444999 load imb.: force 22.6% Step Time Lambda 185445000 3708900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03639e+03 1.16468e+04 1.26079e+01 6.23739e+01 -8.95823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37382e+04 -1.49296e+04 -1.23492e+05 3.07243e+04 -9.27677e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 4.55806e+01 2.01185e-04 DD step 185449999 load imb.: force 20.8% Step Time Lambda 185450000 3709000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02419e+03 1.21873e+04 3.41811e+01 7.37476e+01 -8.89733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50174e+04 -1.52494e+04 -1.23921e+05 3.08969e+04 -9.30237e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 -4.85567e+00 1.90649e-04 DD step 185454999 load imb.: force 19.7% Step Time Lambda 185455000 3709100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11580e+03 1.17425e+04 1.80577e+01 7.63995e+01 -8.95007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34055e+04 -1.49744e+04 -1.22928e+05 3.04209e+04 -9.25070e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -5.19649e+01 1.97124e-04 DD step 185459999 load imb.: force 23.5% Step Time Lambda 185460000 3709200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13299e+03 1.17439e+04 1.30258e+01 4.89559e+01 -8.88305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38528e+04 -1.50373e+04 -1.22782e+05 3.02556e+04 -9.25261e+04 Temperature Pressure (bar) Constr. rmsd 2.96326e+02 4.62205e+01 2.08262e-04 DD step 185464999 load imb.: force 20.9% Step Time Lambda 185465000 3709300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98821e+03 1.19574e+04 1.53094e+01 6.52121e+01 -8.88520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38343e+04 -1.48747e+04 -1.22535e+05 3.11868e+04 -9.13479e+04 Temperature Pressure (bar) Constr. rmsd 3.05447e+02 3.24214e+01 1.91583e-04 DD step 185469999 load imb.: force 18.2% Step Time Lambda 185470000 3709400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08893e+03 1.17896e+04 2.84319e+01 6.30748e+01 -8.96484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34914e+04 -1.49702e+04 -1.23140e+05 3.09973e+04 -9.21426e+04 Temperature Pressure (bar) Constr. rmsd 3.03591e+02 -8.91203e+01 2.09855e-04 DD step 185474999 load imb.: force 22.4% Step Time Lambda 185475000 3709500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01065e+03 1.19281e+04 2.30926e+01 7.17859e+01 -8.94311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43875e+04 -1.50874e+04 -1.23872e+05 3.09699e+04 -9.29025e+04 Temperature Pressure (bar) Constr. rmsd 3.03323e+02 3.95078e+01 2.09395e-04 DD step 185479999 load imb.: force 22.5% Step Time Lambda 185480000 3709600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11536e+03 1.17207e+04 1.82821e+01 6.36172e+01 -8.92240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37960e+04 -1.49721e+04 -1.23074e+05 3.08384e+04 -9.22357e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 3.55498e+01 1.82673e-04 DD step 185484999 load imb.: force 21.9% Step Time Lambda 185485000 3709700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06517e+03 1.18072e+04 2.66872e+01 5.56341e+01 -8.90502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36168e+04 -1.50212e+04 -1.22734e+05 3.07443e+04 -9.19892e+04 Temperature Pressure (bar) Constr. rmsd 3.01113e+02 1.01721e+01 1.93627e-04 DD step 185489999 load imb.: force 25.3% Step Time Lambda 185490000 3709800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06824e+03 1.18962e+04 1.30855e+01 6.65849e+01 -8.89261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39162e+04 -1.50338e+04 -1.22832e+05 3.07149e+04 -9.21171e+04 Temperature Pressure (bar) Constr. rmsd 3.00825e+02 2.21909e+01 1.97570e-04 DD step 185494999 load imb.: force 24.5% Step Time Lambda 185495000 3709900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99074e+03 1.19732e+04 3.37585e+01 3.53968e+01 -8.98640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.50355e+04 -1.23712e+05 3.06352e+04 -9.30765e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 -9.95743e+00 1.94465e-04 DD step 185499999 load imb.: force 24.4% Step Time Lambda 185500000 3710000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07716e+03 1.18690e+04 1.42005e+01 4.11114e+01 -8.93881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36668e+04 -1.49340e+04 -1.22987e+05 3.09403e+04 -9.20471e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 1.86522e+01 2.04934e-04 DD step 185504999 load imb.: force 19.0% Step Time Lambda 185505000 3710100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99932e+03 1.19729e+04 2.04757e+01 6.29571e+01 -8.93968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37292e+04 -1.48899e+04 -1.22960e+05 3.09811e+04 -9.19791e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 -5.00632e+01 1.95157e-04 DD step 185509999 load imb.: force 20.4% Step Time Lambda 185510000 3710200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93913e+03 1.15792e+04 1.88125e+01 5.27568e+01 -8.96589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29903e+04 -1.47227e+04 -1.22782e+05 3.08003e+04 -9.19819e+04 Temperature Pressure (bar) Constr. rmsd 3.01661e+02 -6.16057e+01 1.92617e-04 DD step 185514999 load imb.: force 20.7% Step Time Lambda 185515000 3710300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98754e+03 1.19181e+04 1.40963e+01 5.85209e+01 -8.86712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41344e+04 -1.49092e+04 -1.22737e+05 3.07047e+04 -9.20318e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 -6.81742e+01 1.87025e-04 DD step 185519999 load imb.: force 21.2% Step Time Lambda 185520000 3710400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06053e+03 1.18502e+04 2.49515e+01 5.62006e+01 -8.92848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42348e+04 -1.50286e+04 -1.23556e+05 3.10844e+04 -9.24719e+04 Temperature Pressure (bar) Constr. rmsd 3.04444e+02 5.02551e+01 2.09156e-04 DD step 185524999 load imb.: force 22.2% Step Time Lambda 185525000 3710500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12947e+03 1.17834e+04 2.23592e+01 6.70437e+01 -8.93447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33243e+04 -1.50078e+04 -1.22675e+05 3.06114e+04 -9.20631e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 -9.43752e+01 1.94456e-04 DD step 185529999 load imb.: force 22.6% Step Time Lambda 185530000 3710600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90216e+03 1.18479e+04 1.57136e+01 5.13938e+01 -8.92282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39943e+04 -1.50332e+04 -1.23439e+05 3.03208e+04 -9.31178e+04 Temperature Pressure (bar) Constr. rmsd 2.96965e+02 -6.11902e-01 1.98130e-04 DD step 185534999 load imb.: force 20.2% Step Time Lambda 185535000 3710700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05110e+03 1.16250e+04 9.39114e+00 3.80561e+01 -8.96588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31992e+04 -1.49056e+04 -1.23040e+05 3.09353e+04 -9.21047e+04 Temperature Pressure (bar) Constr. rmsd 3.02984e+02 -3.99209e+00 1.96618e-04 DD step 185539999 load imb.: force 23.6% Step Time Lambda 185540000 3710800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16634e+03 1.19920e+04 2.15372e+01 5.48281e+01 -8.96194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38857e+04 -1.51271e+04 -1.23398e+05 3.01717e+04 -9.32259e+04 Temperature Pressure (bar) Constr. rmsd 2.95505e+02 -2.04748e+01 1.78948e-04 DD step 185544999 load imb.: force 23.2% Step Time Lambda 185545000 3710900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05636e+03 1.20327e+04 2.10096e+01 8.03734e+01 -8.96329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40418e+04 -1.50350e+04 -1.23519e+05 3.04200e+04 -9.30992e+04 Temperature Pressure (bar) Constr. rmsd 2.97937e+02 -3.92844e+01 1.83328e-04 DD step 185549999 load imb.: force 23.7% Step Time Lambda 185550000 3711000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90817e+03 1.21378e+04 1.31855e+01 5.72903e+01 -8.95206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41125e+04 -1.50903e+04 -1.23607e+05 3.11301e+04 -9.24769e+04 Temperature Pressure (bar) Constr. rmsd 3.04891e+02 -1.84258e+01 1.99492e-04 DD step 185554999 load imb.: force 21.8% Step Time Lambda 185555000 3711100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03032e+03 1.19950e+04 2.61539e+01 5.33858e+01 -8.91721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39871e+04 -1.50182e+04 -1.23073e+05 3.00270e+04 -9.30455e+04 Temperature Pressure (bar) Constr. rmsd 2.94087e+02 -3.42215e+01 1.94658e-04 DD step 185559999 load imb.: force 21.2% Step Time Lambda 185560000 3711200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06060e+03 1.18054e+04 1.96358e+01 4.90620e+01 -8.96860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33440e+04 -1.50726e+04 -1.23168e+05 3.07417e+04 -9.24261e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 7.43461e+01 2.01160e-04 DD step 185564999 load imb.: force 23.0% Step Time Lambda 185565000 3711300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17705e+03 1.18715e+04 1.50498e+01 4.50571e+01 -8.94362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47632e+04 -1.51156e+04 -1.24206e+05 3.06339e+04 -9.35725e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 1.32050e+02 2.12313e-04 DD step 185569999 load imb.: force 23.0% Step Time Lambda 185570000 3711400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97690e+03 1.19792e+04 1.15277e+01 5.05735e+01 -8.93178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40944e+04 -1.50277e+04 -1.23422e+05 3.15417e+04 -9.18799e+04 Temperature Pressure (bar) Constr. rmsd 3.08923e+02 3.44416e+01 2.09464e-04 DD step 185574999 load imb.: force 21.1% Step Time Lambda 185575000 3711500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94162e+03 1.18377e+04 1.17546e+01 6.87181e+01 -8.95161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36095e+04 -1.48633e+04 -1.23129e+05 3.07099e+04 -9.24192e+04 Temperature Pressure (bar) Constr. rmsd 3.00776e+02 -8.57247e+01 1.88717e-04 DD step 185579999 load imb.: force 23.7% Step Time Lambda 185580000 3711600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01862e+03 1.17327e+04 1.70437e+01 4.78953e+01 -8.97006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39016e+04 -1.50804e+04 -1.23866e+05 3.10736e+04 -9.27927e+04 Temperature Pressure (bar) Constr. rmsd 3.04338e+02 1.19953e+00 2.11337e-04 DD step 185584999 load imb.: force 20.3% Step Time Lambda 185585000 3711700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96064e+03 1.19181e+04 1.96741e+01 8.07320e+01 -8.93166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42382e+04 -1.49837e+04 -1.23559e+05 3.09716e+04 -9.25876e+04 Temperature Pressure (bar) Constr. rmsd 3.03340e+02 -2.86815e+01 2.04435e-04 DD step 185589999 load imb.: force 20.4% Step Time Lambda 185590000 3711800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35952e+03 1.20748e+04 2.37543e+01 4.07775e+01 -8.93715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42643e+04 -1.51320e+04 -1.23269e+05 3.09268e+04 -9.23421e+04 Temperature Pressure (bar) Constr. rmsd 3.02900e+02 3.51222e+01 2.04018e-04 DD step 185594999 load imb.: force 20.8% Step Time Lambda 185595000 3711900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01507e+03 1.19807e+04 1.89917e+01 5.26956e+01 -8.91872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40516e+04 -1.50337e+04 -1.23205e+05 3.05556e+04 -9.26494e+04 Temperature Pressure (bar) Constr. rmsd 2.99265e+02 1.04751e+01 1.97176e-04 DD step 185599999 load imb.: force 18.2% Step Time Lambda 185600000 3712000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14922e+03 1.17537e+04 1.53784e+01 6.47999e+01 -8.93146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40363e+04 -1.50004e+04 -1.23368e+05 3.05117e+04 -9.28565e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 1.09644e+02 1.90504e-04 DD step 185604999 load imb.: force 21.5% Step Time Lambda 185605000 3712100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12457e+03 1.17169e+04 1.94815e+01 4.92807e+01 -8.86326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42027e+04 -1.50311e+04 -1.22956e+05 3.10554e+04 -9.19008e+04 Temperature Pressure (bar) Constr. rmsd 3.04160e+02 7.10204e+01 2.02853e-04 DD step 185609999 load imb.: force 20.9% Step Time Lambda 185610000 3712200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91552e+03 1.17920e+04 1.04809e+01 6.39957e+01 -8.88107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38220e+04 -1.48264e+04 -1.22677e+05 3.07858e+04 -9.18913e+04 Temperature Pressure (bar) Constr. rmsd 3.01519e+02 -4.20970e+01 2.09666e-04 DD step 185614999 load imb.: force 23.4% Step Time Lambda 185615000 3712300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12716e+03 1.17755e+04 1.98058e+01 6.68817e+01 -8.94335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34301e+04 -1.50017e+04 -1.22876e+05 3.06496e+04 -9.22263e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 5.36645e+01 1.97435e-04 DD step 185619999 load imb.: force 23.8% Step Time Lambda 185620000 3712400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87706e+03 1.18604e+04 2.02979e+01 3.85790e+01 -8.94652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32176e+04 -1.49013e+04 -1.22788e+05 3.07754e+04 -9.20125e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 -1.15369e+01 1.95662e-04 DD step 185624999 load imb.: force 21.0% Step Time Lambda 185625000 3712500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05679e+03 1.19075e+04 2.72786e+01 5.89196e+01 -8.98938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36564e+04 -1.49718e+04 -1.23471e+05 3.05961e+04 -9.28753e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 5.92819e+01 2.01952e-04 DD step 185629999 load imb.: force 20.7% Step Time Lambda 185630000 3712600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07900e+03 1.17071e+04 1.48944e+01 3.84142e+01 -8.95693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34245e+04 -1.48910e+04 -1.23045e+05 3.07661e+04 -9.22794e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 -1.52720e+01 1.96728e-04 DD step 185634999 load imb.: force 20.5% Step Time Lambda 185635000 3712700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08181e+03 1.18262e+04 1.19523e+01 3.87795e+01 -8.91362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45474e+04 -1.50205e+04 -1.23745e+05 3.08600e+04 -9.28854e+04 Temperature Pressure (bar) Constr. rmsd 3.02246e+02 4.50833e+01 1.99332e-04 DD step 185639999 load imb.: force 22.2% Step Time Lambda 185640000 3712800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10131e+03 1.18175e+04 1.09725e+01 5.17291e+01 -8.94127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33954e+04 -1.49728e+04 -1.22800e+05 3.04745e+04 -9.23250e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 1.82463e+01 1.95254e-04 DD step 185644999 load imb.: force 20.2% Step Time Lambda 185645000 3712900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15797e+03 1.18135e+04 1.81633e+01 6.26421e+01 -8.99727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34108e+04 -1.50770e+04 -1.23408e+05 3.11004e+04 -9.23078e+04 Temperature Pressure (bar) Constr. rmsd 3.04601e+02 5.11681e+01 2.04588e-04 DD step 185649999 load imb.: force 22.0% Step Time Lambda 185650000 3713000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94897e+03 1.19783e+04 9.39312e+00 6.61813e+01 -8.97703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40795e+04 -1.50220e+04 -1.23869e+05 3.11998e+04 -9.26692e+04 Temperature Pressure (bar) Constr. rmsd 3.05575e+02 5.45171e+00 2.12280e-04 DD step 185654999 load imb.: force 19.8% Step Time Lambda 185655000 3713100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00196e+03 1.20906e+04 3.35651e+01 6.46582e+01 -8.95569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43909e+04 -1.50608e+04 -1.23818e+05 3.06472e+04 -9.31707e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 5.94778e+00 1.94522e-04 DD step 185659999 load imb.: force 24.3% Step Time Lambda 185660000 3713200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00760e+03 1.17094e+04 9.57998e+00 4.35048e+01 -8.95669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45714e+04 -1.49203e+04 -1.24288e+05 3.05778e+04 -9.37107e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 2.02351e+01 1.88955e-04 DD step 185664999 load imb.: force 21.6% Step Time Lambda 185665000 3713300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84856e+03 1.20392e+04 1.48894e+01 4.30407e+01 -8.93393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43966e+04 -1.51910e+04 -1.23981e+05 3.11087e+04 -9.28725e+04 Temperature Pressure (bar) Constr. rmsd 3.04682e+02 4.84203e+01 2.02383e-04 DD step 185669999 load imb.: force 24.9% Step Time Lambda 185670000 3713400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13832e+03 1.19385e+04 1.37698e+01 8.63724e+01 -8.96997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38724e+04 -1.50010e+04 -1.23396e+05 3.04761e+04 -9.29201e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -1.59661e+00 1.81296e-04 DD step 185674999 load imb.: force 21.2% Step Time Lambda 185675000 3713500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15998e+03 1.18283e+04 1.67786e+01 6.18415e+01 -8.85383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41068e+04 -1.51792e+04 -1.22757e+05 3.08050e+04 -9.19524e+04 Temperature Pressure (bar) Constr. rmsd 3.01707e+02 2.35511e+01 2.07778e-04 Writing checkpoint, step 185676910 at Tue Apr 7 23:37:38 2015 DD step 185679999 load imb.: force 22.8% Step Time Lambda 185680000 3713600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02828e+03 1.19351e+04 9.70185e+00 5.67266e+01 -8.95858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36233e+04 -1.51260e+04 -1.23305e+05 3.03071e+04 -9.29982e+04 Temperature Pressure (bar) Constr. rmsd 2.96831e+02 -1.20401e+02 1.88708e-04 DD step 185684999 load imb.: force 20.7% Step Time Lambda 185685000 3713700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97619e+03 1.20233e+04 1.06454e+01 6.14984e+01 -8.91109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36765e+04 -1.50781e+04 -1.22794e+05 3.12154e+04 -9.15785e+04 Temperature Pressure (bar) Constr. rmsd 3.05727e+02 -1.90477e+00 2.08643e-04 DD step 185689999 load imb.: force 22.0% Step Time Lambda 185690000 3713800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20842e+03 1.21587e+04 5.70217e+00 4.50530e+01 -8.98942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41719e+04 -1.51749e+04 -1.23823e+05 3.09136e+04 -9.29095e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 -1.76715e+01 1.98203e-04 DD step 185694999 load imb.: force 20.6% Step Time Lambda 185695000 3713900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97361e+03 1.19641e+04 1.04601e+01 5.31753e+01 -8.93629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36474e+04 -1.49020e+04 -1.22911e+05 3.09339e+04 -9.19770e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 -7.44845e+01 1.86153e-04 DD step 185699999 load imb.: force 21.6% Step Time Lambda 185700000 3714000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04542e+03 1.19728e+04 2.07822e+01 4.95863e+01 -8.92611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39749e+04 -1.50416e+04 -1.23189e+05 3.08644e+04 -9.23246e+04 Temperature Pressure (bar) Constr. rmsd 3.02290e+02 2.45759e+01 2.04683e-04 DD step 185704999 load imb.: force 19.4% Step Time Lambda 185705000 3714100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97583e+03 1.18483e+04 9.01984e+00 5.87065e+01 -8.94271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35797e+04 -1.49745e+04 -1.23089e+05 3.09642e+04 -9.21252e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 2.01046e+01 1.89927e-04 DD step 185709999 load imb.: force 22.5% Step Time Lambda 185710000 3714200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81614e+03 1.18392e+04 1.06771e+01 5.85238e+01 -8.91596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40849e+04 -1.49831e+04 -1.23503e+05 3.07517e+04 -9.27515e+04 Temperature Pressure (bar) Constr. rmsd 3.01185e+02 1.34526e+02 2.01915e-04 DD step 185714999 load imb.: force 20.6% Step Time Lambda 185715000 3714300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96922e+03 1.19133e+04 1.18525e+01 6.17190e+01 -8.94476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.50051e+04 -1.24073e+05 3.04057e+04 -9.36677e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 1.12763e+02 2.06302e-04 DD step 185719999 load imb.: force 20.2% Step Time Lambda 185720000 3714400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00341e+03 1.18133e+04 1.78366e+01 5.67962e+01 -8.89782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38182e+04 -1.48840e+04 -1.22789e+05 3.08040e+04 -9.19850e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 -7.06651e+01 2.05262e-04 DD step 185724999 load imb.: force 21.1% Step Time Lambda 185725000 3714500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90292e+03 1.19449e+04 1.47427e+01 6.79940e+01 -8.88334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36474e+04 -1.49809e+04 -1.22531e+05 3.07150e+04 -9.18162e+04 Temperature Pressure (bar) Constr. rmsd 3.00826e+02 6.25786e+01 1.90495e-04 DD step 185729999 load imb.: force 23.9% Step Time Lambda 185730000 3714600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11728e+03 1.17354e+04 7.33111e+00 5.42151e+01 -8.92922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36421e+04 -1.48434e+04 -1.22863e+05 3.11900e+04 -9.16734e+04 Temperature Pressure (bar) Constr. rmsd 3.05479e+02 -4.11183e+01 1.96954e-04 DD step 185734999 load imb.: force 21.5% Step Time Lambda 185735000 3714700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36795e+03 1.18781e+04 1.30209e+01 5.61531e+01 -8.96427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.49498e+04 -1.23679e+05 3.13773e+04 -9.23014e+04 Temperature Pressure (bar) Constr. rmsd 3.07313e+02 8.80876e+01 2.01234e-04 DD step 185739999 load imb.: force 19.5% Step Time Lambda 185740000 3714800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06104e+03 1.17163e+04 1.66064e+01 5.25453e+01 -8.94344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35419e+04 -1.49249e+04 -1.23055e+05 3.09444e+04 -9.21103e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 1.65741e+00 1.96886e-04 DD step 185744999 load imb.: force 20.6% Step Time Lambda 185745000 3714900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21456e+03 1.16880e+04 2.28741e+01 6.33593e+01 -8.90887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38238e+04 -1.48133e+04 -1.22737e+05 3.07185e+04 -9.20186e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 6.12236e+01 2.02251e-04 DD step 185749999 load imb.: force 20.9% Step Time Lambda 185750000 3715000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20568e+03 1.20349e+04 1.00311e+01 7.07049e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37228e+04 -1.51240e+04 -1.22859e+05 3.11517e+04 -9.17073e+04 Temperature Pressure (bar) Constr. rmsd 3.05103e+02 3.16195e+01 2.06662e-04 DD step 185754999 load imb.: force 23.2% Step Time Lambda 185755000 3715100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14193e+03 1.20164e+04 1.26382e+01 5.60211e+01 -8.95757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38477e+04 -1.51251e+04 -1.23322e+05 3.07137e+04 -9.26078e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 9.48244e+01 1.98419e-04 DD step 185759999 load imb.: force 21.5% Step Time Lambda 185760000 3715200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12611e+03 1.20586e+04 1.17116e+01 5.75407e+01 -9.00358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35717e+04 -1.50443e+04 -1.23398e+05 3.04368e+04 -9.29611e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 1.59465e+01 1.93651e-04 DD step 185764999 load imb.: force 20.4% Step Time Lambda 185765000 3715300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95711e+03 1.18666e+04 2.74254e+01 7.46426e+01 -8.95079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37702e+04 -1.49970e+04 -1.23349e+05 3.05435e+04 -9.28058e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 3.98313e+01 2.06743e-04 DD step 185769999 load imb.: force 21.4% Step Time Lambda 185770000 3715400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93529e+03 1.19652e+04 1.98604e+01 5.95392e+01 -8.96652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40748e+04 -1.49792e+04 -1.23739e+05 3.06820e+04 -9.30574e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -6.91402e+01 2.03410e-04 DD step 185774999 load imb.: force 21.1% Step Time Lambda 185775000 3715500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07773e+03 1.19306e+04 1.70625e+01 5.22151e+01 -8.91054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37986e+04 -1.50429e+04 -1.22869e+05 3.05501e+04 -9.23193e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 -3.82130e+01 1.98199e-04 DD step 185779999 load imb.: force 23.2% Step Time Lambda 185780000 3715600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91210e+03 1.19679e+04 1.91234e+01 4.74419e+01 -8.89559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45026e+04 -1.49448e+04 -1.23457e+05 3.02489e+04 -9.32076e+04 Temperature Pressure (bar) Constr. rmsd 2.96261e+02 5.78638e+01 1.96149e-04 DD step 185784999 load imb.: force 22.0% Step Time Lambda 185785000 3715700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15347e+03 1.19527e+04 1.41690e+01 5.17099e+01 -8.93316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37495e+04 -1.50066e+04 -1.22916e+05 3.07055e+04 -9.22102e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -3.85131e+01 2.03280e-04 DD step 185789999 load imb.: force 23.0% Step Time Lambda 185790000 3715800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94752e+03 1.20411e+04 1.32572e+01 6.20319e+01 -8.92565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45156e+04 -1.51201e+04 -1.23828e+05 3.09295e+04 -9.28989e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 9.88926e+00 2.04544e-04 DD step 185794999 load imb.: force 22.7% Step Time Lambda 185795000 3715900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03758e+03 1.18581e+04 2.08369e+01 7.23644e+01 -8.93839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40899e+04 -1.49315e+04 -1.23416e+05 3.08558e+04 -9.25606e+04 Temperature Pressure (bar) Constr. rmsd 3.02205e+02 8.95517e+00 2.00219e-04 DD step 185799999 load imb.: force 20.6% Step Time Lambda 185800000 3716000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11431e+03 1.19924e+04 2.21227e+01 4.07032e+01 -8.96542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40546e+04 -1.50977e+04 -1.23637e+05 3.09551e+04 -9.26819e+04 Temperature Pressure (bar) Constr. rmsd 3.03178e+02 2.12547e+01 2.13202e-04 DD step 185804999 load imb.: force 20.8% Step Time Lambda 185805000 3716100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95883e+03 1.19580e+04 1.10846e+01 6.23957e+01 -8.90951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40146e+04 -1.50714e+04 -1.23191e+05 3.02234e+04 -9.29675e+04 Temperature Pressure (bar) Constr. rmsd 2.96011e+02 1.79886e+01 1.97686e-04 DD step 185809999 load imb.: force 23.5% Step Time Lambda 185810000 3716200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94110e+03 1.19755e+04 2.90568e+01 7.64547e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38653e+04 -1.51213e+04 -1.23515e+05 3.05288e+04 -9.29860e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 -8.76904e+01 1.98708e-04 DD step 185814999 load imb.: force 21.7% Step Time Lambda 185815000 3716300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10176e+03 1.20700e+04 1.63116e+01 8.10021e+01 -8.88897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37138e+04 -1.50007e+04 -1.22335e+05 3.04600e+04 -9.18750e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 4.07210e+01 1.90182e-04 DD step 185819999 load imb.: force 21.7% Step Time Lambda 185820000 3716400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31929e+03 1.19697e+04 2.28333e+01 5.11203e+01 -8.91069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47070e+04 -1.51081e+04 -1.23559e+05 3.03507e+04 -9.32084e+04 Temperature Pressure (bar) Constr. rmsd 2.97258e+02 1.14780e+02 1.94870e-04 DD step 185824999 load imb.: force 19.7% Step Time Lambda 185825000 3716500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00678e+03 1.19128e+04 1.77750e+01 4.83292e+01 -8.92325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37417e+04 -1.50140e+04 -1.23003e+05 3.07513e+04 -9.22513e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 6.12129e+00 1.98033e-04 DD step 185829999 load imb.: force 20.7% Step Time Lambda 185830000 3716600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23922e+03 1.19363e+04 1.68262e+01 6.44835e+01 -8.94541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41196e+04 -1.50816e+04 -1.23398e+05 3.07242e+04 -9.26742e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 1.17888e+01 1.91434e-04 DD step 185834999 load imb.: force 23.6% Step Time Lambda 185835000 3716700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96983e+03 1.17201e+04 1.23847e+01 5.63119e+01 -9.00094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33897e+04 -1.48384e+04 -1.23479e+05 3.04064e+04 -9.30725e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 -3.71317e+01 1.97735e-04 DD step 185839999 load imb.: force 22.2% Step Time Lambda 185840000 3716800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03409e+03 1.20673e+04 1.76063e+01 4.79995e+01 -8.92370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44835e+04 -1.51053e+04 -1.23659e+05 3.06185e+04 -9.30402e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 1.72454e+00 1.88367e-04 DD step 185844999 load imb.: force 19.7% Step Time Lambda 185845000 3716900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99759e+03 1.18142e+04 1.96762e+01 6.06233e+01 -8.98263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40513e+04 -1.49026e+04 -1.23888e+05 3.09337e+04 -9.29544e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 5.17536e+01 1.91837e-04 DD step 185849999 load imb.: force 25.4% Step Time Lambda 185850000 3717000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21363e+03 1.18376e+04 2.68171e+01 4.42981e+01 -8.94322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36549e+04 -1.49855e+04 -1.22950e+05 3.05958e+04 -9.23545e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 1.25694e+02 1.92021e-04 DD step 185854999 load imb.: force 22.3% Step Time Lambda 185855000 3717100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07687e+03 1.18253e+04 1.61385e+01 6.02515e+01 -8.93650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43040e+04 -1.51587e+04 -1.23849e+05 3.07383e+04 -9.31109e+04 Temperature Pressure (bar) Constr. rmsd 3.01054e+02 8.79385e+01 2.03959e-04 DD step 185859999 load imb.: force 22.2% Step Time Lambda 185860000 3717200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10662e+03 1.16302e+04 1.82342e+01 5.79600e+01 -8.90892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35220e+04 -1.49964e+04 -1.22795e+05 3.02851e+04 -9.25095e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 7.79231e+01 1.96706e-04 DD step 185864999 load imb.: force 20.3% Step Time Lambda 185865000 3717300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97773e+03 1.20012e+04 2.37867e+01 6.49880e+01 -8.91889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39523e+04 -1.51163e+04 -1.23190e+05 3.02889e+04 -9.29008e+04 Temperature Pressure (bar) Constr. rmsd 2.96653e+02 -6.05269e+01 1.86671e-04 DD step 185869999 load imb.: force 20.2% Step Time Lambda 185870000 3717400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02818e+03 1.18939e+04 7.90953e+00 5.83006e+01 -8.98533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45329e+04 -1.48220e+04 -1.24220e+05 3.08513e+04 -9.33686e+04 Temperature Pressure (bar) Constr. rmsd 3.02161e+02 1.19191e+02 2.07258e-04 DD step 185874999 load imb.: force 20.4% Step Time Lambda 185875000 3717500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28913e+03 1.20709e+04 1.51339e+01 6.27947e+01 -8.93796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40016e+04 -1.50480e+04 -1.22991e+05 3.08625e+04 -9.21287e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -3.40007e+01 1.93830e-04 DD step 185879999 load imb.: force 20.8% Step Time Lambda 185880000 3717600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16697e+03 1.16795e+04 1.16121e+01 4.08088e+01 -8.93987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32060e+04 -1.49632e+04 -1.22669e+05 3.10641e+04 -9.16049e+04 Temperature Pressure (bar) Constr. rmsd 3.04245e+02 -2.38367e+01 1.92533e-04 DD step 185884999 load imb.: force 22.5% Step Time Lambda 185885000 3717700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09407e+03 1.18210e+04 2.75695e+01 5.85551e+01 -8.88123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43086e+04 -1.50553e+04 -1.23175e+05 3.05486e+04 -9.26264e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 6.65854e+01 1.99690e-04 DD step 185889999 load imb.: force 19.8% Step Time Lambda 185890000 3717800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03885e+03 1.18891e+04 1.55324e+01 4.70938e+01 -8.95030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41536e+04 -1.50285e+04 -1.23695e+05 3.04983e+04 -9.31962e+04 Temperature Pressure (bar) Constr. rmsd 2.98703e+02 2.63937e+01 2.04176e-04 DD step 185894999 load imb.: force 20.0% Step Time Lambda 185895000 3717900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12279e+03 1.19385e+04 9.53139e+00 5.77632e+01 -8.91013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42635e+04 -1.51060e+04 -1.23342e+05 3.06513e+04 -9.26909e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 9.46636e+01 1.92661e-04 DD step 185899999 load imb.: force 23.4% Step Time Lambda 185900000 3718000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93328e+03 1.17159e+04 1.22840e+01 5.34423e+01 -8.88956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35609e+04 -1.48742e+04 -1.22616e+05 3.04073e+04 -9.22085e+04 Temperature Pressure (bar) Constr. rmsd 2.97813e+02 3.75622e+01 2.06236e-04 DD step 185904999 load imb.: force 20.1% Step Time Lambda 185905000 3718100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09192e+03 1.18647e+04 1.49136e+01 6.34782e+01 -8.86385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39938e+04 -1.49594e+04 -1.22557e+05 3.07828e+04 -9.17739e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -1.34467e+01 1.84710e-04 DD step 185909999 load imb.: force 20.3% Step Time Lambda 185910000 3718200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36729e+03 1.18701e+04 1.08107e+01 6.67606e+01 -8.92343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38190e+04 -1.51562e+04 -1.22894e+05 3.06823e+04 -9.22122e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 -6.79963e+01 1.96724e-04 DD step 185914999 load imb.: force 18.6% Step Time Lambda 185915000 3718300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97184e+03 1.20021e+04 2.38074e+01 6.98359e+01 -8.95432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36430e+04 -1.48909e+04 -1.23010e+05 3.09165e+04 -9.20931e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 -2.63636e+01 1.89606e-04 DD step 185919999 load imb.: force 20.8% Step Time Lambda 185920000 3718400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91290e+03 1.19945e+04 1.17605e+01 5.46192e+01 -8.94599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38711e+04 -1.50142e+04 -1.23372e+05 3.08210e+04 -9.25505e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 -4.60695e+01 2.07019e-04 DD step 185924999 load imb.: force 20.4% Step Time Lambda 185925000 3718500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14596e+03 1.15992e+04 1.02377e+01 7.37817e+01 -8.90492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36941e+04 -1.49107e+04 -1.22825e+05 3.02302e+04 -9.25945e+04 Temperature Pressure (bar) Constr. rmsd 2.96078e+02 -1.20637e+01 1.89923e-04 DD step 185929999 load imb.: force 21.9% Step Time Lambda 185930000 3718600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11389e+03 1.15972e+04 1.20949e+01 5.07549e+01 -8.95007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37329e+04 -1.48783e+04 -1.23338e+05 3.05970e+04 -9.27410e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 1.70295e+01 1.98988e-04 DD step 185934999 load imb.: force 21.5% Step Time Lambda 185935000 3718700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10738e+03 1.18199e+04 1.90556e+01 4.76223e+01 -8.90814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37071e+04 -1.50697e+04 -1.22864e+05 3.07636e+04 -9.21008e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 3.50786e+01 2.09457e-04 DD step 185939999 load imb.: force 20.6% Step Time Lambda 185940000 3718800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03884e+03 1.19737e+04 4.34955e+01 7.01424e+01 -8.93922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46123e+04 -1.50964e+04 -1.23975e+05 3.06676e+04 -9.33070e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 1.62417e+01 1.89630e-04 DD step 185944999 load imb.: force 24.9% Step Time Lambda 185945000 3718900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14938e+03 1.17934e+04 1.55707e+01 7.56169e+01 -8.92702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35282e+04 -1.49000e+04 -1.22664e+05 3.04694e+04 -9.21950e+04 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 -9.54089e+01 2.00401e-04 DD step 185949999 load imb.: force 22.6% Step Time Lambda 185950000 3719000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06127e+03 1.20956e+04 2.13382e+01 5.18781e+01 -8.89653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42684e+04 -1.51150e+04 -1.23119e+05 3.05625e+04 -9.25561e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 3.67718e+01 1.90274e-04 DD step 185954999 load imb.: force 21.9% Step Time Lambda 185955000 3719100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09321e+03 1.19655e+04 1.61551e+01 5.31546e+01 -8.93500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44582e+04 -1.50764e+04 -1.23757e+05 3.04264e+04 -9.33302e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -8.60140e+00 1.93138e-04 DD step 185959999 load imb.: force 20.2% Step Time Lambda 185960000 3719200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99045e+03 1.19377e+04 1.81373e+01 5.91873e+01 -8.91368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37385e+04 -1.51002e+04 -1.22970e+05 3.02223e+04 -9.27477e+04 Temperature Pressure (bar) Constr. rmsd 2.96000e+02 -4.87424e+01 1.91145e-04 DD step 185964999 load imb.: force 21.8% Step Time Lambda 185965000 3719300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24170e+03 1.18323e+04 1.39091e+01 4.52209e+01 -8.99661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39241e+04 -1.51485e+04 -1.23906e+05 3.11716e+04 -9.27340e+04 Temperature Pressure (bar) Constr. rmsd 3.05298e+02 -5.89713e+01 1.87909e-04 DD step 185969999 load imb.: force 25.6% Step Time Lambda 185970000 3719400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06537e+03 1.16915e+04 1.45645e+01 6.42469e+01 -8.95702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38203e+04 -1.49565e+04 -1.23511e+05 3.09292e+04 -9.25821e+04 Temperature Pressure (bar) Constr. rmsd 3.02924e+02 -5.13017e+01 2.07294e-04 DD step 185974999 load imb.: force 21.4% Step Time Lambda 185975000 3719500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94802e+03 1.18488e+04 1.74530e+01 6.32698e+01 -8.95324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36645e+04 -1.50125e+04 -1.23332e+05 3.04681e+04 -9.28638e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 -1.39981e+01 1.96756e-04 DD step 185979999 load imb.: force 19.7% Step Time Lambda 185980000 3719600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10720e+03 1.17997e+04 7.54847e+00 3.96932e+01 -8.92031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36536e+04 -1.49730e+04 -1.22876e+05 3.06305e+04 -9.22450e+04 Temperature Pressure (bar) Constr. rmsd 2.99999e+02 4.76844e+01 1.91443e-04 DD step 185984999 load imb.: force 21.1% Step Time Lambda 185985000 3719700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87619e+03 1.19180e+04 1.06630e+01 5.97547e+01 -8.94894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39417e+04 -1.50196e+04 -1.23586e+05 3.04566e+04 -9.31294e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 1.42237e+00 1.98432e-04 DD step 185989999 load imb.: force 21.4% Step Time Lambda 185990000 3719800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01234e+03 1.19819e+04 7.96056e+00 5.25972e+01 -8.93932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.50699e+04 -1.23269e+05 3.07785e+04 -9.24909e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 -6.46444e+00 1.84272e-04 DD step 185994999 load imb.: force 21.4% Step Time Lambda 185995000 3719900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02254e+03 1.18901e+04 1.18772e+01 6.75846e+01 -8.99293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47251e+04 -1.50439e+04 -1.24706e+05 3.03697e+04 -9.43365e+04 Temperature Pressure (bar) Constr. rmsd 2.97444e+02 4.29836e+01 1.96164e-04 DD step 185999999 load imb.: force 23.8% Step Time Lambda 186000000 3720000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02251e+03 1.19844e+04 2.10058e+01 4.87879e+01 -8.94973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40924e+04 -1.50149e+04 -1.23528e+05 3.10575e+04 -9.24704e+04 Temperature Pressure (bar) Constr. rmsd 3.04180e+02 4.83910e+01 1.96342e-04 DD step 186004999 load imb.: force 20.5% Step Time Lambda 186005000 3720100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25001e+03 1.17638e+04 1.10626e+01 8.03572e+01 -8.93459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44820e+04 -1.51452e+04 -1.23868e+05 3.03887e+04 -9.34791e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 1.16650e+02 2.13397e-04 DD step 186009999 load imb.: force 21.2% Step Time Lambda 186010000 3720200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02221e+03 1.18512e+04 9.31714e+00 5.10672e+01 -8.91587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40291e+04 -1.50423e+04 -1.23296e+05 3.07647e+04 -9.25317e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 5.51505e+01 1.97194e-04 DD step 186014999 load imb.: force 21.3% Step Time Lambda 186015000 3720300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22149e+03 1.19351e+04 1.24866e+01 6.37976e+01 -8.95238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42917e+04 -1.50436e+04 -1.23626e+05 3.08257e+04 -9.28007e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 3.72710e+01 1.89104e-04 DD step 186019999 load imb.: force 19.6% Step Time Lambda 186020000 3720400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90543e+03 1.17545e+04 2.80719e+01 5.27410e+01 -8.93007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37427e+04 -1.49483e+04 -1.23251e+05 3.03969e+04 -9.28542e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 -4.76968e+01 2.01090e-04 DD step 186024999 load imb.: force 21.6% Step Time Lambda 186025000 3720500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09207e+03 1.19019e+04 1.62077e+01 6.25464e+01 -8.92826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39383e+04 -1.49783e+04 -1.23126e+05 3.05689e+04 -9.25575e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 -4.50441e+01 1.95883e-04 DD step 186029999 load imb.: force 20.5% Step Time Lambda 186030000 3720600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10042e+03 1.15763e+04 9.80590e+00 5.05137e+01 -8.92564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33146e+04 -1.49264e+04 -1.22760e+05 3.14147e+04 -9.13457e+04 Temperature Pressure (bar) Constr. rmsd 3.07679e+02 2.47982e-01 1.98888e-04 DD step 186034999 load imb.: force 22.7% Step Time Lambda 186035000 3720700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98307e+03 1.19105e+04 2.89773e+01 6.70520e+01 -8.94614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37342e+04 -1.50156e+04 -1.23222e+05 3.06028e+04 -9.26188e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 -2.43009e+01 1.92079e-04 DD step 186039999 load imb.: force 24.0% Step Time Lambda 186040000 3720800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02890e+03 1.19416e+04 1.52873e+01 5.00829e+01 -8.89410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42677e+04 -1.51059e+04 -1.23279e+05 3.11124e+04 -9.21663e+04 Temperature Pressure (bar) Constr. rmsd 3.04718e+02 -8.87048e+00 1.94721e-04 DD step 186044999 load imb.: force 23.0% Step Time Lambda 186045000 3720900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08003e+03 1.18808e+04 1.74180e+01 6.49635e+01 -8.87832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.50759e+04 -1.23263e+05 3.06713e+04 -9.25919e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 2.48221e+01 1.86309e-04 DD step 186049999 load imb.: force 23.0% Step Time Lambda 186050000 3721000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03218e+03 1.18455e+04 1.43325e+01 6.85204e+01 -8.92883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37787e+04 -1.50451e+04 -1.23152e+05 3.10725e+04 -9.20790e+04 Temperature Pressure (bar) Constr. rmsd 3.04327e+02 -6.24836e+01 2.01383e-04 DD step 186054999 load imb.: force 26.7% Step Time Lambda 186055000 3721100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09058e+03 1.19765e+04 3.05877e+01 5.97243e+01 -8.94757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34079e+04 -1.48811e+04 -1.22607e+05 3.02714e+04 -9.23359e+04 Temperature Pressure (bar) Constr. rmsd 2.96482e+02 -1.57195e+01 1.95570e-04 DD step 186059999 load imb.: force 20.2% Step Time Lambda 186060000 3721200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07985e+03 1.18893e+04 2.49015e+01 5.96559e+01 -8.95055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38838e+04 -1.51464e+04 -1.23482e+05 3.04471e+04 -9.30350e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 -8.56989e+01 1.91648e-04 DD step 186064999 load imb.: force 22.2% Step Time Lambda 186065000 3721300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02804e+03 1.19020e+04 1.74971e+01 6.80412e+01 -8.92699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38923e+04 -1.50538e+04 -1.23200e+05 3.06712e+04 -9.25292e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 4.68093e+01 1.93799e-04 DD step 186069999 load imb.: force 21.8% Step Time Lambda 186070000 3721400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03968e+03 1.19480e+04 1.13016e+01 6.31029e+01 -8.94658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41009e+04 -1.51048e+04 -1.23609e+05 3.10231e+04 -9.25864e+04 Temperature Pressure (bar) Constr. rmsd 3.03843e+02 -2.75342e+01 2.08924e-04 DD step 186074999 load imb.: force 23.4% Step Time Lambda 186075000 3721500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91715e+03 1.18316e+04 9.29065e+00 7.01580e+01 -8.96244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37409e+04 -1.48667e+04 -1.23404e+05 3.08546e+04 -9.25493e+04 Temperature Pressure (bar) Constr. rmsd 3.02193e+02 -3.24894e+00 2.00152e-04 DD step 186079999 load imb.: force 19.3% Step Time Lambda 186080000 3721600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04607e+03 1.18178e+04 1.21549e+01 6.63857e+01 -8.97849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38112e+04 -1.50176e+04 -1.23671e+05 3.08228e+04 -9.28486e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 -1.37253e+01 1.98000e-04 DD step 186084999 load imb.: force 20.3% Step Time Lambda 186085000 3721700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99556e+03 1.19304e+04 1.71840e+01 6.45566e+01 -8.91970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38404e+04 -1.50862e+04 -1.23116e+05 3.02824e+04 -9.28336e+04 Temperature Pressure (bar) Constr. rmsd 2.96589e+02 -1.65525e+02 2.02730e-04 DD step 186089999 load imb.: force 18.3% Step Time Lambda 186090000 3721800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27756e+03 1.18924e+04 2.55969e+01 5.98397e+01 -8.97016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37416e+04 -1.50348e+04 -1.23223e+05 3.06245e+04 -9.25980e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -4.17610e+00 1.95123e-04 DD step 186094999 load imb.: force 21.2% Step Time Lambda 186095000 3721900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96102e+03 1.15807e+04 1.93567e+01 6.45195e+01 -8.95718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33516e+04 -1.48168e+04 -1.23115e+05 3.07550e+04 -9.23595e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 2.49098e+01 1.90843e-04 DD step 186099999 load imb.: force 21.8% Step Time Lambda 186100000 3722000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10563e+03 1.18072e+04 1.50801e+01 4.93285e+01 -8.88893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42618e+04 -1.49628e+04 -1.23137e+05 3.02999e+04 -9.28368e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 -1.01262e+02 1.88445e-04 DD step 186104999 load imb.: force 22.4% Step Time Lambda 186105000 3722100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91362e+03 1.17830e+04 1.56546e+01 6.13073e+01 -8.93472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36938e+04 -1.50035e+04 -1.23271e+05 3.11876e+04 -9.20833e+04 Temperature Pressure (bar) Constr. rmsd 3.05455e+02 -3.10346e+01 2.02285e-04 DD step 186109999 load imb.: force 21.9% Step Time Lambda 186110000 3722200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10095e+03 1.18079e+04 2.31427e+01 5.57150e+01 -9.00637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33894e+04 -1.49283e+04 -1.23394e+05 3.04566e+04 -9.29371e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 -3.07514e+00 1.85372e-04 DD step 186114999 load imb.: force 20.8% Step Time Lambda 186115000 3722300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03238e+03 1.17630e+04 1.85983e+01 3.89690e+01 -8.95479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35979e+04 -1.49624e+04 -1.23255e+05 3.06646e+04 -9.25908e+04 Temperature Pressure (bar) Constr. rmsd 3.00332e+02 -1.07980e+01 1.94584e-04 DD step 186119999 load imb.: force 20.3% Step Time Lambda 186120000 3722400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23261e+03 1.19890e+04 8.19043e+00 4.41422e+01 -8.95287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37742e+04 -1.50763e+04 -1.23105e+05 3.06179e+04 -9.24873e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 2.31160e+01 2.04134e-04 DD step 186124999 load imb.: force 20.6% Step Time Lambda 186125000 3722500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18067e+03 1.20982e+04 2.41869e+01 7.12685e+01 -8.93949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43897e+04 -1.51449e+04 -1.23555e+05 3.01507e+04 -9.34045e+04 Temperature Pressure (bar) Constr. rmsd 2.95299e+02 1.64545e+02 1.91289e-04 DD step 186129999 load imb.: force 20.9% Step Time Lambda 186130000 3722600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19570e+03 1.19609e+04 8.83388e+00 7.84327e+01 -8.95897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38454e+04 -1.49296e+04 -1.23121e+05 3.08123e+04 -9.23085e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 -4.76237e+01 1.93515e-04 DD step 186134999 load imb.: force 23.4% Step Time Lambda 186135000 3722700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07236e+03 1.22684e+04 1.50531e+01 4.55008e+01 -8.92992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42730e+04 -1.52869e+04 -1.23458e+05 3.04547e+04 -9.30030e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 -3.64176e+01 1.99503e-04 Writing checkpoint, step 186135360 at Tue Apr 7 23:52:38 2015 DD step 186139999 load imb.: force 21.5% Step Time Lambda 186140000 3722800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14618e+03 1.18535e+04 9.72426e+00 5.57336e+01 -8.94650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35622e+04 -1.50041e+04 -1.22966e+05 3.07855e+04 -9.21807e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 -1.61405e+01 1.97859e-04 DD step 186144999 load imb.: force 21.8% Step Time Lambda 186145000 3722900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01401e+03 1.18241e+04 1.80869e+01 4.76021e+01 -8.95368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39769e+04 -1.49836e+04 -1.23593e+05 3.02469e+04 -9.33465e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 -5.79173e+01 1.92795e-04 DD step 186149999 load imb.: force 21.7% Step Time Lambda 186150000 3723000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15102e+03 1.19861e+04 1.71928e+01 5.77161e+01 -8.99276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.49752e+04 -1.23605e+05 3.04595e+04 -9.31457e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 -1.65411e+01 1.86390e-04 DD step 186154999 load imb.: force 20.4% Step Time Lambda 186155000 3723100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95580e+03 1.19537e+04 1.81118e+01 6.01634e+01 -8.90335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38793e+04 -1.50689e+04 -1.22994e+05 3.10486e+04 -9.19453e+04 Temperature Pressure (bar) Constr. rmsd 3.04094e+02 2.31051e+01 1.95309e-04 DD step 186159999 load imb.: force 21.7% Step Time Lambda 186160000 3723200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95465e+03 1.17015e+04 1.82529e+01 6.59812e+01 -8.91685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34529e+04 -1.49234e+04 -1.22804e+05 3.07375e+04 -9.20669e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 8.82163e+01 1.95242e-04 DD step 186164999 load imb.: force 20.1% Step Time Lambda 186165000 3723300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15637e+03 1.17157e+04 2.28142e+01 7.08052e+01 -8.92194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33318e+04 -1.50401e+04 -1.22626e+05 3.02208e+04 -9.24048e+04 Temperature Pressure (bar) Constr. rmsd 2.95986e+02 -7.11690e+00 1.84055e-04 DD step 186169999 load imb.: force 19.2% Step Time Lambda 186170000 3723400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20183e+03 1.21131e+04 2.19862e+01 4.48117e+01 -8.92300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42968e+04 -1.52450e+04 -1.23390e+05 3.08447e+04 -9.25453e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 6.79256e+01 1.99797e-04 DD step 186174999 load imb.: force 19.0% Step Time Lambda 186175000 3723500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18934e+03 1.19724e+04 1.11455e+01 5.22140e+01 -8.96091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43272e+04 -1.50900e+04 -1.23801e+05 3.06543e+04 -9.31468e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -2.43041e+01 1.98878e-04 DD step 186179999 load imb.: force 20.4% Step Time Lambda 186180000 3723600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95793e+03 1.20238e+04 1.98343e+01 6.82997e+01 -8.94074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.50447e+04 -1.23382e+05 3.08556e+04 -9.25268e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 -1.36346e+02 2.05969e-04 DD step 186184999 load imb.: force 21.2% Step Time Lambda 186185000 3723700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12237e+03 1.19387e+04 1.47677e+01 7.55174e+01 -8.95919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44083e+04 -1.52171e+04 -1.24066e+05 3.02293e+04 -9.38366e+04 Temperature Pressure (bar) Constr. rmsd 2.96069e+02 -8.88183e+01 1.82051e-04 DD step 186189999 load imb.: force 20.5% Step Time Lambda 186190000 3723800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02558e+03 1.19570e+04 2.40561e+01 7.39445e+01 -8.89044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43710e+04 -1.51040e+04 -1.23299e+05 3.12378e+04 -9.20611e+04 Temperature Pressure (bar) Constr. rmsd 3.05946e+02 -2.02231e+01 1.96563e-04 DD step 186194999 load imb.: force 22.9% Step Time Lambda 186195000 3723900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21564e+03 1.17462e+04 6.84009e+00 5.54708e+01 -8.91891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39496e+04 -1.49941e+04 -1.23109e+05 3.07350e+04 -9.23736e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -1.05003e+02 1.99434e-04 DD step 186199999 load imb.: force 22.9% Step Time Lambda 186200000 3724000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09881e+03 1.19541e+04 1.78694e+01 5.97320e+01 -8.91935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34718e+04 -1.50624e+04 -1.22597e+05 3.07933e+04 -9.18039e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -2.17703e+01 1.99642e-04 DD step 186204999 load imb.: force 22.7% Step Time Lambda 186205000 3724100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15221e+03 1.18649e+04 2.00044e+01 6.33543e+01 -8.92645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39274e+04 -1.49819e+04 -1.23073e+05 3.05866e+04 -9.24868e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 3.55221e+01 2.03403e-04 DD step 186209999 load imb.: force 21.6% Step Time Lambda 186210000 3724200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05795e+03 1.20750e+04 1.46073e+01 4.34890e+01 -8.95461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45609e+04 -1.50778e+04 -1.23994e+05 3.00670e+04 -9.39268e+04 Temperature Pressure (bar) Constr. rmsd 2.94480e+02 2.95810e+01 1.89050e-04 DD step 186214999 load imb.: force 20.5% Step Time Lambda 186215000 3724300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03321e+03 1.18039e+04 1.60002e+01 4.28638e+01 -8.91512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42561e+04 -1.48899e+04 -1.23401e+05 3.04316e+04 -9.29696e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 7.47185e+01 1.90153e-04 DD step 186219999 load imb.: force 21.3% Step Time Lambda 186220000 3724400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10828e+03 1.18256e+04 1.02522e+01 5.57023e+01 -8.94840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37868e+04 -1.49181e+04 -1.23189e+05 3.02842e+04 -9.29048e+04 Temperature Pressure (bar) Constr. rmsd 2.96607e+02 9.91719e+00 2.00939e-04 DD step 186224999 load imb.: force 20.5% Step Time Lambda 186225000 3724500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14049e+03 1.19265e+04 2.57066e+01 6.12960e+01 -8.94420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36431e+04 -1.50757e+04 -1.23007e+05 3.01402e+04 -9.28666e+04 Temperature Pressure (bar) Constr. rmsd 2.95197e+02 1.59121e+01 2.02850e-04 DD step 186229999 load imb.: force 19.4% Step Time Lambda 186230000 3724600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95679e+03 1.17831e+04 1.55588e+01 6.19498e+01 -8.94097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36865e+04 -1.48720e+04 -1.23151e+05 3.06213e+04 -9.25295e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 -4.71094e+01 2.00732e-04 DD step 186234999 load imb.: force 18.4% Step Time Lambda 186235000 3724700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06761e+03 1.20362e+04 1.52420e+01 6.57969e+01 -8.98020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41337e+04 -1.50970e+04 -1.23848e+05 3.05922e+04 -9.32557e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 3.18933e+01 1.87640e-04 DD step 186239999 load imb.: force 21.2% Step Time Lambda 186240000 3724800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11369e+03 1.21205e+04 1.56421e+01 5.19647e+01 -8.90844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45178e+04 -1.51815e+04 -1.23482e+05 3.07115e+04 -9.27703e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 -3.81362e+01 1.98774e-04 DD step 186244999 load imb.: force 23.2% Step Time Lambda 186245000 3724900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91103e+03 1.17788e+04 1.41561e+01 5.50080e+01 -8.92072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36672e+04 -1.49801e+04 -1.23096e+05 3.04942e+04 -9.26013e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 5.27945e+01 1.86831e-04 DD step 186249999 load imb.: force 22.1% Step Time Lambda 186250000 3725000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93883e+03 1.18559e+04 1.30078e+01 7.48859e+01 -8.94366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37160e+04 -1.50377e+04 -1.23308e+05 3.05942e+04 -9.27133e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 2.23287e+01 2.09614e-04 DD step 186254999 load imb.: force 22.1% Step Time Lambda 186255000 3725100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08023e+03 1.17609e+04 1.90887e+01 7.80418e+01 -8.94283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40181e+04 -1.50272e+04 -1.23535e+05 3.06251e+04 -9.29102e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 1.24908e+01 1.95826e-04 DD step 186259999 load imb.: force 21.3% Step Time Lambda 186260000 3725200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20131e+03 1.18774e+04 1.44730e+01 7.09979e+01 -8.94177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38462e+04 -1.50553e+04 -1.23155e+05 3.03937e+04 -9.27613e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 -3.90189e+01 1.87375e-04 DD step 186264999 load imb.: force 21.0% Step Time Lambda 186265000 3725300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03520e+03 1.20247e+04 3.53717e+01 6.77021e+01 -8.89264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48848e+04 -1.51442e+04 -1.23792e+05 3.00935e+04 -9.36990e+04 Temperature Pressure (bar) Constr. rmsd 2.94739e+02 -3.17106e+01 2.03880e-04 DD step 186269999 load imb.: force 22.4% Step Time Lambda 186270000 3725400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05044e+03 1.18570e+04 2.08559e+01 6.20987e+01 -8.90294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.49994e+04 -1.23394e+05 3.09539e+04 -9.24403e+04 Temperature Pressure (bar) Constr. rmsd 3.03166e+02 5.18742e+01 2.15411e-04 DD step 186274999 load imb.: force 21.8% Step Time Lambda 186275000 3725500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96246e+03 1.19479e+04 1.81296e+01 6.89696e+01 -8.87041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.49355e+04 -1.22998e+05 3.13699e+04 -9.16279e+04 Temperature Pressure (bar) Constr. rmsd 3.07240e+02 5.66298e+01 2.06262e-04 DD step 186279999 load imb.: force 22.8% Step Time Lambda 186280000 3725600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84165e+03 1.19996e+04 1.39501e+01 3.92295e+01 -8.87940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44956e+04 -1.50328e+04 -1.23428e+05 3.06050e+04 -9.28230e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 -7.28085e+01 1.96663e-04 DD step 186284999 load imb.: force 22.2% Step Time Lambda 186285000 3725700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98814e+03 1.18960e+04 2.10077e+01 6.80731e+01 -8.92915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42836e+04 -1.50927e+04 -1.23695e+05 3.05207e+04 -9.31738e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 5.28061e+01 2.00186e-04 DD step 186289999 load imb.: force 19.8% Step Time Lambda 186290000 3725800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01466e+03 1.16895e+04 1.61626e+01 7.32975e+01 -8.96309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36831e+04 -1.48596e+04 -1.23380e+05 3.00511e+04 -9.33288e+04 Temperature Pressure (bar) Constr. rmsd 2.94323e+02 -6.19638e+01 1.84809e-04 DD step 186294999 load imb.: force 21.2% Step Time Lambda 186295000 3725900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01220e+03 1.17618e+04 8.90965e+00 4.41709e+01 -8.97352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38204e+04 -1.49649e+04 -1.23693e+05 3.06328e+04 -9.30606e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 -3.34041e+01 2.05516e-04 DD step 186299999 load imb.: force 21.9% Step Time Lambda 186300000 3726000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08078e+03 1.17937e+04 2.58402e+01 5.67478e+01 -8.95365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34602e+04 -1.50440e+04 -1.23084e+05 3.08230e+04 -9.22606e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 1.53358e+01 2.05095e-04 DD step 186304999 load imb.: force 20.8% Step Time Lambda 186305000 3726100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05050e+03 1.17573e+04 9.61051e+00 4.98163e+01 -8.93127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39674e+04 -1.50637e+04 -1.23477e+05 3.08181e+04 -9.26585e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 6.29078e+01 2.01740e-04 DD step 186309999 load imb.: force 22.9% Step Time Lambda 186310000 3726200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02437e+03 1.18186e+04 2.25448e+01 7.16906e+01 -8.92564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45379e+04 -1.49853e+04 -1.23842e+05 3.00424e+04 -9.38000e+04 Temperature Pressure (bar) Constr. rmsd 2.94239e+02 1.00301e+02 1.94010e-04 DD step 186314999 load imb.: force 22.3% Step Time Lambda 186315000 3726300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90486e+03 1.19523e+04 9.86213e+00 5.21731e+01 -8.91063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36424e+04 -1.51145e+04 -1.22944e+05 3.09195e+04 -9.20246e+04 Temperature Pressure (bar) Constr. rmsd 3.02829e+02 2.79455e+01 2.00877e-04 DD step 186319999 load imb.: force 21.6% Step Time Lambda 186320000 3726400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18096e+03 1.19806e+04 3.23475e+01 5.90755e+01 -8.96790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40723e+04 -1.51261e+04 -1.23624e+05 3.09855e+04 -9.26389e+04 Temperature Pressure (bar) Constr. rmsd 3.03476e+02 -3.42222e+01 2.02007e-04 DD step 186324999 load imb.: force 21.9% Step Time Lambda 186325000 3726500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97031e+03 1.20327e+04 1.90241e+01 4.06561e+01 -8.89552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45199e+04 -1.51934e+04 -1.23606e+05 3.01396e+04 -9.34663e+04 Temperature Pressure (bar) Constr. rmsd 2.95190e+02 -5.98485e+01 2.02923e-04 DD step 186329999 load imb.: force 26.0% Step Time Lambda 186330000 3726600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17385e+03 1.17263e+04 2.86786e+01 9.00516e+01 -8.91886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38967e+04 -1.48946e+04 -1.22961e+05 3.06511e+04 -9.23099e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 -4.23707e+01 1.97935e-04 DD step 186334999 load imb.: force 22.1% Step Time Lambda 186335000 3726700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06787e+03 1.17544e+04 2.11588e+01 7.52677e+01 -8.96185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37650e+04 -1.50088e+04 -1.23474e+05 3.02163e+04 -9.32573e+04 Temperature Pressure (bar) Constr. rmsd 2.95942e+02 -6.05449e+01 2.09868e-04 DD step 186339999 load imb.: force 21.2% Step Time Lambda 186340000 3726800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04683e+03 1.19444e+04 1.33372e+01 6.55619e+01 -8.95121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39288e+04 -1.49582e+04 -1.23329e+05 3.04411e+04 -9.28878e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -3.97063e+01 1.95172e-04 DD step 186344999 load imb.: force 25.9% Step Time Lambda 186345000 3726900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00001e+03 1.17660e+04 5.76333e+00 6.69696e+01 -8.91186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.50358e+04 -1.23484e+05 3.03023e+04 -9.31821e+04 Temperature Pressure (bar) Constr. rmsd 2.96784e+02 -6.52626e+00 1.96094e-04 DD step 186349999 load imb.: force 23.4% Step Time Lambda 186350000 3727000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33081e+03 1.17020e+04 2.23339e+01 5.72089e+01 -8.95694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36788e+04 -1.50930e+04 -1.23229e+05 3.07126e+04 -9.25163e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 1.96990e+01 1.94224e-04 DD step 186354999 load imb.: force 22.7% Step Time Lambda 186355000 3727100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21570e+03 1.18486e+04 2.57068e+01 4.77251e+01 -8.93204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32751e+04 -1.50789e+04 -1.22537e+05 3.03896e+04 -9.21470e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 5.12598e+01 1.99890e-04 DD step 186359999 load imb.: force 22.9% Step Time Lambda 186360000 3727200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08079e+03 1.19849e+04 9.26341e+00 6.10949e+01 -8.90597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42006e+04 -1.50914e+04 -1.23216e+05 3.06603e+04 -9.25553e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 1.31136e+01 1.94088e-04 DD step 186364999 load imb.: force 22.3% Step Time Lambda 186365000 3727300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01473e+03 1.18695e+04 1.36394e+01 4.10465e+01 -8.96809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.50658e+04 -1.23999e+05 3.06818e+04 -9.33169e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 4.37771e+01 2.04970e-04 DD step 186369999 load imb.: force 20.7% Step Time Lambda 186370000 3727400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01955e+03 1.16335e+04 1.50490e+01 7.40703e+01 -8.90230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39206e+04 -1.49363e+04 -1.23138e+05 3.05034e+04 -9.26343e+04 Temperature Pressure (bar) Constr. rmsd 2.98754e+02 -2.02703e+01 1.95786e-04 DD step 186374999 load imb.: force 21.6% Step Time Lambda 186375000 3727500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06185e+03 1.21321e+04 1.76148e+01 4.42097e+01 -8.98531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42332e+04 -1.50048e+04 -1.23835e+05 3.08250e+04 -9.30102e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 2.66184e+00 2.01728e-04 DD step 186379999 load imb.: force 22.5% Step Time Lambda 186380000 3727600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15758e+03 1.18726e+04 1.08399e+01 5.40851e+01 -8.99121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35499e+04 -1.49293e+04 -1.23296e+05 3.08937e+04 -9.24025e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 -5.62514e+01 1.95050e-04 DD step 186384999 load imb.: force 20.8% Step Time Lambda 186385000 3727700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04981e+03 1.19469e+04 2.21028e+01 6.66123e+01 -8.90620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46333e+04 -1.51355e+04 -1.23745e+05 3.07168e+04 -9.30285e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 2.65858e+01 2.01569e-04 DD step 186389999 load imb.: force 21.1% Step Time Lambda 186390000 3727800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19398e+03 1.18408e+04 1.61261e+01 5.50865e+01 -8.99723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34531e+04 -1.51499e+04 -1.23469e+05 3.09196e+04 -9.25498e+04 Temperature Pressure (bar) Constr. rmsd 3.02830e+02 -2.68098e+01 2.06168e-04 DD step 186394999 load imb.: force 20.1% Step Time Lambda 186395000 3727900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96693e+03 1.17352e+04 8.39711e+00 6.77934e+01 -8.91981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38032e+04 -1.49147e+04 -1.23138e+05 3.04631e+04 -9.26747e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 7.94023e+01 1.92426e-04 DD step 186399999 load imb.: force 22.2% Step Time Lambda 186400000 3728000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92557e+03 1.18661e+04 1.60901e+01 5.74699e+01 -8.91680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41843e+04 -1.49269e+04 -1.23414e+05 3.01697e+04 -9.32444e+04 Temperature Pressure (bar) Constr. rmsd 2.95486e+02 4.40631e+01 1.89627e-04 DD step 186404999 load imb.: force 20.1% Step Time Lambda 186405000 3728100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97533e+03 1.18634e+04 1.43054e+01 4.30982e+01 -8.95468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.49293e+04 -1.23637e+05 3.05548e+04 -9.30820e+04 Temperature Pressure (bar) Constr. rmsd 2.99257e+02 -1.18251e+02 1.86594e-04 DD step 186409999 load imb.: force 22.8% Step Time Lambda 186410000 3728200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21338e+03 1.18953e+04 1.92251e+01 5.58523e+01 -8.95938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39768e+04 -1.51090e+04 -1.23496e+05 3.06694e+04 -9.28265e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 -4.40473e+01 2.09148e-04 DD step 186414999 load imb.: force 21.6% Step Time Lambda 186415000 3728300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23066e+03 1.21347e+04 8.97470e+00 6.72767e+01 -8.96531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38530e+04 -1.51744e+04 -1.23239e+05 3.05136e+04 -9.27254e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 -6.09365e+01 2.14659e-04 DD step 186419999 load imb.: force 22.5% Step Time Lambda 186420000 3728400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90670e+03 1.19418e+04 7.18790e+00 4.92011e+01 -8.91394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41955e+04 -1.51328e+04 -1.23563e+05 3.11294e+04 -9.24335e+04 Temperature Pressure (bar) Constr. rmsd 3.04884e+02 6.01225e+01 2.01956e-04 DD step 186424999 load imb.: force 22.6% Step Time Lambda 186425000 3728500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96480e+03 1.18257e+04 1.49936e+01 4.41324e+01 -8.90461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35406e+04 -1.49670e+04 -1.22704e+05 3.01261e+04 -9.25779e+04 Temperature Pressure (bar) Constr. rmsd 2.95059e+02 -7.16905e+01 1.82048e-04 DD step 186429999 load imb.: force 20.4% Step Time Lambda 186430000 3728600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11730e+03 1.17709e+04 7.72710e+00 6.27076e+01 -8.90173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.50596e+04 -1.23506e+05 3.01338e+04 -9.33717e+04 Temperature Pressure (bar) Constr. rmsd 2.95134e+02 2.01205e+01 1.91582e-04 DD step 186434999 load imb.: force 19.5% Step Time Lambda 186435000 3728700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98311e+03 1.18319e+04 1.63060e+01 5.09749e+01 -8.90681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43051e+04 -1.48837e+04 -1.23375e+05 3.03401e+04 -9.30345e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 1.23668e+01 1.96026e-04 DD step 186439999 load imb.: force 19.6% Step Time Lambda 186440000 3728800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05215e+03 1.18235e+04 1.26975e+01 6.19051e+01 -8.90712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40483e+04 -1.49850e+04 -1.23154e+05 3.09889e+04 -9.21654e+04 Temperature Pressure (bar) Constr. rmsd 3.03508e+02 -1.34878e+02 1.95818e-04 DD step 186444999 load imb.: force 23.4% Step Time Lambda 186445000 3728900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08214e+03 1.18143e+04 5.82822e+00 6.84824e+01 -8.92449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29733e+04 -1.49399e+04 -1.22187e+05 3.06650e+04 -9.15224e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 -4.12643e+01 2.05080e-04 DD step 186449999 load imb.: force 21.7% Step Time Lambda 186450000 3729000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02677e+03 1.19373e+04 1.41152e+01 5.32138e+01 -8.95991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37434e+04 -1.52610e+04 -1.23572e+05 3.06519e+04 -9.29202e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -3.39351e+01 2.00043e-04 DD step 186454999 load imb.: force 23.0% Step Time Lambda 186455000 3729100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10099e+03 1.18185e+04 2.99476e+01 6.28486e+01 -8.89386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37968e+04 -1.50386e+04 -1.22762e+05 3.05264e+04 -9.22353e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 1.08177e+02 1.97848e-04 DD step 186459999 load imb.: force 21.5% Step Time Lambda 186460000 3729200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00593e+03 1.18291e+04 2.15340e+01 6.90322e+01 -8.87287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41943e+04 -1.49635e+04 -1.22961e+05 3.10702e+04 -9.18907e+04 Temperature Pressure (bar) Constr. rmsd 3.04305e+02 8.84261e+01 2.00103e-04 DD step 186464999 load imb.: force 19.6% Step Time Lambda 186465000 3729300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10511e+03 1.18291e+04 1.55683e+01 6.39244e+01 -8.91536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40085e+04 -1.50309e+04 -1.23179e+05 3.07394e+04 -9.24398e+04 Temperature Pressure (bar) Constr. rmsd 3.01065e+02 -1.89218e+01 1.99643e-04 DD step 186469999 load imb.: force 22.4% Step Time Lambda 186470000 3729400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03402e+03 1.19944e+04 2.53451e+01 6.44171e+01 -8.88249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39056e+04 -1.48935e+04 -1.22506e+05 3.08159e+04 -9.16899e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 3.33620e+01 1.86018e-04 DD step 186474999 load imb.: force 25.6% Step Time Lambda 186475000 3729500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07884e+03 1.17559e+04 8.27192e+00 5.89709e+01 -8.89294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38055e+04 -1.50078e+04 -1.22841e+05 3.07729e+04 -9.20678e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -1.19465e+02 1.95161e-04 DD step 186479999 load imb.: force 21.4% Step Time Lambda 186480000 3729600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02093e+03 1.18591e+04 1.94057e+01 7.10448e+01 -8.95375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32728e+04 -1.49578e+04 -1.22798e+05 3.08562e+04 -9.19414e+04 Temperature Pressure (bar) Constr. rmsd 3.02209e+02 -4.25762e+01 1.99036e-04 DD step 186484999 load imb.: force 22.1% Step Time Lambda 186485000 3729700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17614e+03 1.20168e+04 1.22625e+01 5.46600e+01 -8.91537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42042e+04 -1.50489e+04 -1.23147e+05 3.05353e+04 -9.26116e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 6.15294e+01 1.95878e-04 DD step 186489999 load imb.: force 23.7% Step Time Lambda 186490000 3729800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88172e+03 1.17092e+04 1.22534e+01 7.47472e+01 -8.93444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33363e+04 -1.47913e+04 -1.22794e+05 3.08709e+04 -9.19231e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 6.68702e+01 2.01413e-04 DD step 186494999 load imb.: force 20.6% Step Time Lambda 186495000 3729900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96313e+03 1.18927e+04 1.19188e+01 5.61544e+01 -8.89177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47839e+04 -1.50648e+04 -1.23842e+05 3.09080e+04 -9.29344e+04 Temperature Pressure (bar) Constr. rmsd 3.02716e+02 9.67827e+01 1.94545e-04 DD step 186499999 load imb.: force 20.0% Step Time Lambda 186500000 3730000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97832e+03 1.17632e+04 1.59227e+01 6.30941e+01 -8.96217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37942e+04 -1.50428e+04 -1.23638e+05 3.00555e+04 -9.35826e+04 Temperature Pressure (bar) Constr. rmsd 2.94367e+02 2.86520e+01 1.90847e-04 DD step 186504999 load imb.: force 23.3% Step Time Lambda 186505000 3730100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15037e+03 1.18415e+04 2.12345e+01 5.14332e+01 -8.94631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37583e+04 -1.50395e+04 -1.23196e+05 3.03269e+04 -9.28695e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 -5.38985e+01 1.93377e-04 DD step 186509999 load imb.: force 22.3% Step Time Lambda 186510000 3730200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23520e+03 1.18163e+04 9.39033e+00 5.07718e+01 -8.97207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37036e+04 -1.50113e+04 -1.23324e+05 3.04563e+04 -9.28676e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 -9.11593e+01 2.04643e-04 DD step 186514999 load imb.: force 19.7% Step Time Lambda 186515000 3730300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86741e+03 1.22079e+04 2.04735e+01 6.84404e+01 -8.93964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45206e+04 -1.50880e+04 -1.23841e+05 3.04622e+04 -9.33785e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 -3.91300e+01 1.97322e-04 DD step 186519999 load imb.: force 21.1% Step Time Lambda 186520000 3730400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19095e+03 1.18438e+04 1.56862e+01 6.22955e+01 -8.92539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40899e+04 -1.50239e+04 -1.23255e+05 3.08938e+04 -9.23612e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 6.95767e+01 1.88775e-04 DD step 186524999 load imb.: force 20.6% Step Time Lambda 186525000 3730500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12673e+03 1.18752e+04 2.10905e+01 4.13330e+01 -8.92378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44857e+04 -1.50162e+04 -1.23675e+05 3.15035e+04 -9.21719e+04 Temperature Pressure (bar) Constr. rmsd 3.08549e+02 7.73980e+01 2.05504e-04 DD step 186529999 load imb.: force 21.5% Step Time Lambda 186530000 3730600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06302e+03 1.18038e+04 1.20412e+01 3.53947e+01 -8.93963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37312e+04 -1.50945e+04 -1.23308e+05 3.08456e+04 -9.24621e+04 Temperature Pressure (bar) Constr. rmsd 3.02105e+02 -7.69718e+01 1.88815e-04 DD step 186534999 load imb.: force 20.4% Step Time Lambda 186535000 3730700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00701e+03 1.19666e+04 2.61384e+01 6.57201e+01 -8.94616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37049e+04 -1.49768e+04 -1.23078e+05 3.03870e+04 -9.26908e+04 Temperature Pressure (bar) Constr. rmsd 2.97614e+02 1.29612e+01 2.01840e-04 DD step 186539999 load imb.: force 20.8% Step Time Lambda 186540000 3730800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08190e+03 1.19294e+04 1.56679e+01 6.55996e+01 -8.88316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41213e+04 -1.49649e+04 -1.22825e+05 3.04158e+04 -9.24094e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 1.04782e+02 1.96728e-04 DD step 186544999 load imb.: force 22.5% Step Time Lambda 186545000 3730900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09537e+03 1.20321e+04 1.55031e+01 7.59832e+01 -8.96149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41848e+04 -1.51355e+04 -1.23716e+05 3.08297e+04 -9.28865e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 1.39722e+02 1.98043e-04 DD step 186549999 load imb.: force 24.1% Step Time Lambda 186550000 3731000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13025e+03 1.17863e+04 3.00007e+01 7.34421e+01 -8.93522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43953e+04 -1.49750e+04 -1.23703e+05 3.04744e+04 -9.32281e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 1.76467e+01 1.95538e-04 DD step 186554999 load imb.: force 22.2% Step Time Lambda 186555000 3731100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17826e+03 1.19337e+04 2.38391e+01 6.04709e+01 -8.94150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44750e+04 -1.52094e+04 -1.23903e+05 3.07456e+04 -9.31575e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 -2.19564e+00 1.95655e-04 DD step 186559999 load imb.: force 23.5% Step Time Lambda 186560000 3731200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07006e+03 1.18661e+04 2.10096e+01 6.13720e+01 -8.93068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35002e+04 -1.48918e+04 -1.22680e+05 3.09338e+04 -9.17464e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 -4.15663e+01 1.95053e-04 DD step 186564999 load imb.: force 24.0% Step Time Lambda 186565000 3731300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98773e+03 1.17861e+04 3.00442e+01 6.08138e+01 -8.84064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35265e+04 -1.49078e+04 -1.21976e+05 3.06862e+04 -9.12898e+04 Temperature Pressure (bar) Constr. rmsd 3.00544e+02 2.61819e+01 1.89486e-04 DD step 186569999 load imb.: force 23.2% Step Time Lambda 186570000 3731400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17311e+03 1.18381e+04 2.20459e+01 3.66036e+01 -8.88925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36372e+04 -1.50198e+04 -1.22480e+05 3.06225e+04 -9.18572e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 1.37943e+00 2.07599e-04 DD step 186574999 load imb.: force 22.9% Step Time Lambda 186575000 3731500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11744e+03 1.19888e+04 2.03220e+01 5.06708e+01 -8.90719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37889e+04 -1.49432e+04 -1.22627e+05 3.07085e+04 -9.19183e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 4.33549e+01 1.90926e-04 DD step 186579999 load imb.: force 19.9% Step Time Lambda 186580000 3731600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19967e+03 1.18197e+04 2.24553e+01 8.74374e+01 -8.94035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35613e+04 -1.50228e+04 -1.22858e+05 3.09858e+04 -9.18726e+04 Temperature Pressure (bar) Constr. rmsd 3.03478e+02 -2.79087e+01 1.93413e-04 DD step 186584999 load imb.: force 23.4% Step Time Lambda 186585000 3731700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01114e+03 1.19465e+04 9.18654e+00 7.08297e+01 -8.95919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41681e+04 -1.50988e+04 -1.23821e+05 3.04794e+04 -9.33417e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 -3.95894e+01 2.05041e-04 DD step 186589999 load imb.: force 21.1% Step Time Lambda 186590000 3731800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00913e+03 1.18732e+04 1.87596e+01 5.22964e+01 -8.95561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39080e+04 -1.49509e+04 -1.23462e+05 3.05959e+04 -9.28657e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 -8.10681e+01 1.81990e-04 Writing checkpoint, step 186593865 at Wed Apr 8 00:07:38 2015 DD step 186594999 load imb.: force 21.0% Step Time Lambda 186595000 3731900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98939e+03 1.20031e+04 1.28154e+01 4.93552e+01 -8.93021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42572e+04 -1.49912e+04 -1.23496e+05 3.04653e+04 -9.30305e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 -7.90037e+00 1.90561e-04 DD step 186599999 load imb.: force 20.4% Step Time Lambda 186600000 3732000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04325e+03 1.19708e+04 1.05322e+01 4.93107e+01 -8.87524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45918e+04 -1.50771e+04 -1.23347e+05 3.09801e+04 -9.23673e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 6.68018e+01 1.98364e-04 DD step 186604999 load imb.: force 22.2% Step Time Lambda 186605000 3732100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21997e+03 1.16250e+04 1.82146e+01 5.70758e+01 -8.99442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30499e+04 -1.48423e+04 -1.22916e+05 3.06156e+04 -9.23004e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 -5.63796e+01 1.94310e-04 DD step 186609999 load imb.: force 20.0% Step Time Lambda 186610000 3732200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08533e+03 1.17778e+04 2.09941e+01 4.40679e+01 -8.95217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33453e+04 -1.48971e+04 -1.22836e+05 3.09238e+04 -9.19121e+04 Temperature Pressure (bar) Constr. rmsd 3.02871e+02 -2.88668e+01 2.01578e-04 DD step 186614999 load imb.: force 20.8% Step Time Lambda 186615000 3732300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10082e+03 1.18822e+04 1.06454e+01 4.16074e+01 -8.86518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41660e+04 -1.51304e+04 -1.22913e+05 3.10031e+04 -9.19099e+04 Temperature Pressure (bar) Constr. rmsd 3.03647e+02 1.20384e+02 1.91931e-04 DD step 186619999 load imb.: force 22.1% Step Time Lambda 186620000 3732400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04548e+03 1.16556e+04 1.40902e+01 7.67001e+01 -8.93477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34529e+04 -1.49854e+04 -1.22994e+05 3.07747e+04 -9.22194e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 7.23899e+01 1.87791e-04 DD step 186624999 load imb.: force 19.9% Step Time Lambda 186625000 3732500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87523e+03 1.18646e+04 2.01204e+01 6.10720e+01 -8.94056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34887e+04 -1.48875e+04 -1.22961e+05 3.03360e+04 -9.26248e+04 Temperature Pressure (bar) Constr. rmsd 2.97114e+02 -7.26736e+01 1.90295e-04 DD step 186629999 load imb.: force 21.7% Step Time Lambda 186630000 3732600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05650e+03 1.19465e+04 1.39260e+01 5.36497e+01 -8.93120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41360e+04 -1.50141e+04 -1.23392e+05 3.06907e+04 -9.27008e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -2.63710e+01 1.98930e-04 DD step 186634999 load imb.: force 22.6% Step Time Lambda 186635000 3732700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13126e+03 1.18674e+04 1.36233e+01 6.64310e+01 -8.95880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40182e+04 -1.49980e+04 -1.23526e+05 3.10494e+04 -9.24762e+04 Temperature Pressure (bar) Constr. rmsd 3.04101e+02 1.07010e+01 2.06989e-04 DD step 186639999 load imb.: force 20.8% Step Time Lambda 186640000 3732800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10360e+03 1.21138e+04 9.88351e+00 5.23213e+01 -8.91809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43068e+04 -1.49975e+04 -1.23206e+05 3.09523e+04 -9.22533e+04 Temperature Pressure (bar) Constr. rmsd 3.03150e+02 1.56420e+01 2.02527e-04 DD step 186644999 load imb.: force 21.0% Step Time Lambda 186645000 3732900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18785e+03 1.19389e+04 2.49905e+01 7.60106e+01 -8.97096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36449e+04 -1.50940e+04 -1.23221e+05 3.05542e+04 -9.26665e+04 Temperature Pressure (bar) Constr. rmsd 2.99251e+02 -8.42034e+00 1.90306e-04 DD step 186649999 load imb.: force 25.3% Step Time Lambda 186650000 3733000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08183e+03 1.18360e+04 1.47834e+01 5.30692e+01 -8.92840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35804e+04 -1.50219e+04 -1.22901e+05 3.04414e+04 -9.24593e+04 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 -1.16801e+01 2.04854e-04 DD step 186654999 load imb.: force 23.1% Step Time Lambda 186655000 3733100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94251e+03 1.17729e+04 1.57450e+01 5.22905e+01 -8.85504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37874e+04 -1.49004e+04 -1.22455e+05 3.08183e+04 -9.16365e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -2.16436e+01 1.98851e-04 DD step 186659999 load imb.: force 23.1% Step Time Lambda 186660000 3733200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11221e+03 1.19254e+04 2.97829e+01 4.16715e+01 -8.92359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37803e+04 -1.50863e+04 -1.22993e+05 3.07113e+04 -9.22820e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -3.74595e+01 1.96570e-04 DD step 186664999 load imb.: force 22.4% Step Time Lambda 186665000 3733300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01200e+03 1.18428e+04 1.23852e+01 5.20001e+01 -8.91057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39780e+04 -1.50050e+04 -1.23170e+05 3.03736e+04 -9.27959e+04 Temperature Pressure (bar) Constr. rmsd 2.97483e+02 3.06629e+01 1.85448e-04 DD step 186669999 load imb.: force 24.4% Step Time Lambda 186670000 3733400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91348e+03 1.19150e+04 1.44591e+01 7.46927e+01 -8.98990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34796e+04 -1.48463e+04 -1.23307e+05 3.07175e+04 -9.25898e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -1.98042e+01 1.96617e-04 DD step 186674999 load imb.: force 20.5% Step Time Lambda 186675000 3733500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91227e+03 1.19027e+04 3.96093e+01 6.15028e+01 -8.86723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35612e+04 -1.47986e+04 -1.22116e+05 3.06654e+04 -9.14506e+04 Temperature Pressure (bar) Constr. rmsd 3.00340e+02 -1.33805e+01 2.06319e-04 DD step 186679999 load imb.: force 20.5% Step Time Lambda 186680000 3733600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10177e+03 1.17245e+04 2.28614e+01 5.26720e+01 -8.95112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40596e+04 -1.49177e+04 -1.23587e+05 3.04614e+04 -9.31253e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 3.39923e+01 1.95120e-04 DD step 186684999 load imb.: force 21.9% Step Time Lambda 186685000 3733700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91426e+03 1.20599e+04 1.68673e+01 5.69496e+01 -8.91806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41692e+04 -1.50633e+04 -1.23365e+05 3.12446e+04 -9.21205e+04 Temperature Pressure (bar) Constr. rmsd 3.06013e+02 2.98294e+01 1.98061e-04 DD step 186689999 load imb.: force 22.8% Step Time Lambda 186690000 3733800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16859e+03 1.19633e+04 3.38288e+01 5.16429e+01 -8.97468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39585e+04 -1.50753e+04 -1.23563e+05 3.07953e+04 -9.27679e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 -2.27638e+01 1.96863e-04 DD step 186694999 load imb.: force 21.5% Step Time Lambda 186695000 3733900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90935e+03 1.16728e+04 1.86240e+01 4.66905e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40934e+04 -1.48918e+04 -1.23489e+05 3.04272e+04 -9.30620e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 -5.51719e+01 1.97510e-04 DD step 186699999 load imb.: force 20.3% Step Time Lambda 186700000 3734000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05197e+03 1.18143e+04 1.56134e+01 5.65536e+01 -8.97842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35083e+04 -1.47742e+04 -1.23128e+05 3.06164e+04 -9.25120e+04 Temperature Pressure (bar) Constr. rmsd 2.99861e+02 -2.86531e+01 2.02950e-04 DD step 186704999 load imb.: force 21.3% Step Time Lambda 186705000 3734100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14161e+03 1.18617e+04 1.64598e+01 5.83593e+01 -8.94113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40428e+04 -1.48930e+04 -1.23269e+05 3.08905e+04 -9.23785e+04 Temperature Pressure (bar) Constr. rmsd 3.02545e+02 3.96303e+01 2.06074e-04 DD step 186709999 load imb.: force 27.4% Step Time Lambda 186710000 3734200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11242e+03 1.19328e+04 9.81062e+00 5.21597e+01 -8.88175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42497e+04 -1.50854e+04 -1.23045e+05 3.08796e+04 -9.21659e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 6.23524e+00 2.00657e-04 DD step 186714999 load imb.: force 20.6% Step Time Lambda 186715000 3734300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01283e+03 1.18981e+04 1.92266e+01 6.99189e+01 -8.94684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31926e+04 -1.49443e+04 -1.22605e+05 3.00747e+04 -9.25306e+04 Temperature Pressure (bar) Constr. rmsd 2.94555e+02 -1.54643e+01 2.02442e-04 DD step 186719999 load imb.: force 22.2% Step Time Lambda 186720000 3734400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04176e+03 1.18935e+04 1.80340e+01 6.82369e+01 -8.93561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34866e+04 -1.49537e+04 -1.22775e+05 3.06092e+04 -9.21656e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 -3.43084e+01 2.01198e-04 DD step 186724999 load imb.: force 22.1% Step Time Lambda 186725000 3734500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17467e+03 1.19560e+04 2.84239e+01 7.26283e+01 -8.97123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41071e+04 -1.50760e+04 -1.23664e+05 3.04952e+04 -9.31684e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 2.32633e+00 1.96054e-04 DD step 186729999 load imb.: force 23.3% Step Time Lambda 186730000 3734600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95718e+03 1.19986e+04 8.33399e+00 6.62786e+01 -8.87332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43099e+04 -1.50278e+04 -1.23041e+05 3.03840e+04 -9.26566e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 1.19983e+02 2.00042e-04 DD step 186734999 load imb.: force 26.8% Step Time Lambda 186735000 3734700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97060e+03 1.19352e+04 5.36495e+00 8.08852e+01 -8.91561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38753e+04 -1.50758e+04 -1.23115e+05 3.03879e+04 -9.27272e+04 Temperature Pressure (bar) Constr. rmsd 2.97622e+02 2.17222e+01 2.00250e-04 DD step 186739999 load imb.: force 23.5% Step Time Lambda 186740000 3734800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90453e+03 1.18618e+04 4.91437e+00 5.91445e+01 -8.91736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40987e+04 -1.48322e+04 -1.23274e+05 3.10957e+04 -9.21784e+04 Temperature Pressure (bar) Constr. rmsd 3.04555e+02 7.36913e+01 2.04072e-04 DD step 186744999 load imb.: force 24.5% Step Time Lambda 186745000 3734900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14132e+03 1.18871e+04 1.12506e+01 4.98206e+01 -8.94454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37653e+04 -1.50133e+04 -1.23135e+05 3.06163e+04 -9.25182e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 -5.29642e+01 2.01418e-04 DD step 186749999 load imb.: force 18.7% Step Time Lambda 186750000 3735000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27001e+03 1.19860e+04 1.89380e+01 6.18632e+01 -8.90328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42962e+04 -1.51008e+04 -1.23093e+05 3.08394e+04 -9.22536e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 9.61967e+01 1.97007e-04 DD step 186754999 load imb.: force 20.4% Step Time Lambda 186755000 3735100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15414e+03 1.18503e+04 1.86594e+01 6.29388e+01 -8.93639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36331e+04 -1.50513e+04 -1.22962e+05 3.03572e+04 -9.26050e+04 Temperature Pressure (bar) Constr. rmsd 2.97322e+02 2.34820e-01 2.01464e-04 DD step 186759999 load imb.: force 21.0% Step Time Lambda 186760000 3735200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21031e+03 1.19101e+04 2.47057e+01 6.62112e+01 -8.89838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.50059e+04 -1.22712e+05 3.09253e+04 -9.17867e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 -4.28704e+01 2.01595e-04 DD step 186764999 load imb.: force 23.4% Step Time Lambda 186765000 3735300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97418e+03 1.18729e+04 1.09963e+01 8.85842e+01 -8.90403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44034e+04 -1.50138e+04 -1.23511e+05 3.06307e+04 -9.28801e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -2.82805e+01 2.02336e-04 DD step 186769999 load imb.: force 20.5% Step Time Lambda 186770000 3735400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10750e+03 1.17548e+04 3.67352e+01 4.84979e+01 -8.94547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38146e+04 -1.48190e+04 -1.23141e+05 3.06125e+04 -9.25282e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 1.42094e+01 1.83200e-04 DD step 186774999 load imb.: force 24.6% Step Time Lambda 186775000 3735500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12396e+03 1.19493e+04 5.43553e+00 6.79246e+01 -8.88922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37962e+04 -1.51274e+04 -1.22669e+05 3.08848e+04 -9.17844e+04 Temperature Pressure (bar) Constr. rmsd 3.02489e+02 -1.46271e+01 1.90983e-04 DD step 186779999 load imb.: force 23.0% Step Time Lambda 186780000 3735600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94826e+03 1.18732e+04 1.78057e+01 4.54897e+01 -8.93346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46449e+04 -1.51379e+04 -1.24233e+05 3.06833e+04 -9.35494e+04 Temperature Pressure (bar) Constr. rmsd 3.00515e+02 5.57683e+01 2.07155e-04 DD step 186784999 load imb.: force 22.5% Step Time Lambda 186785000 3735700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12530e+03 1.17175e+04 1.80245e+01 6.52112e+01 -8.91135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44971e+04 -1.51668e+04 -1.23851e+05 3.07720e+04 -9.30794e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 4.05384e+01 2.00654e-04 DD step 186789999 load imb.: force 21.1% Step Time Lambda 186790000 3735800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10489e+03 1.19179e+04 1.08679e+01 6.53947e+01 -8.91391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46756e+04 -1.50620e+04 -1.23778e+05 3.05539e+04 -9.32238e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 -4.04771e+01 1.97028e-04 DD step 186794999 load imb.: force 21.6% Step Time Lambda 186795000 3735900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21421e+03 1.21073e+04 1.20749e+01 6.08321e+01 -8.88404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43529e+04 -1.52284e+04 -1.23027e+05 3.10284e+04 -9.19988e+04 Temperature Pressure (bar) Constr. rmsd 3.03895e+02 -1.67276e+01 2.11373e-04 DD step 186799999 load imb.: force 20.4% Step Time Lambda 186800000 3736000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05180e+03 1.15899e+04 1.08594e+01 4.54497e+01 -8.95848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36704e+04 -1.48624e+04 -1.23420e+05 3.06403e+04 -9.27792e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 5.02774e+00 1.91091e-04 DD step 186804999 load imb.: force 20.6% Step Time Lambda 186805000 3736100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06384e+03 1.18425e+04 1.62903e+01 6.89724e+01 -8.95683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40619e+04 -1.50406e+04 -1.23679e+05 3.08525e+04 -9.28267e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 2.38169e+00 2.07275e-04 DD step 186809999 load imb.: force 23.0% Step Time Lambda 186810000 3736200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88205e+03 1.17763e+04 2.01911e+01 6.07094e+01 -8.89592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42355e+04 -1.50241e+04 -1.23480e+05 3.07410e+04 -9.27385e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 1.37778e+01 2.07784e-04 DD step 186814999 load imb.: force 22.0% Step Time Lambda 186815000 3736300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08880e+03 1.17517e+04 2.41382e+01 4.67658e+01 -8.91078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43558e+04 -1.49511e+04 -1.23503e+05 3.06058e+04 -9.28975e+04 Temperature Pressure (bar) Constr. rmsd 2.99756e+02 1.02499e+01 1.91876e-04 DD step 186819999 load imb.: force 19.6% Step Time Lambda 186820000 3736400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08166e+03 1.21756e+04 7.39258e+00 6.10187e+01 -8.93771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45863e+04 -1.50557e+04 -1.23693e+05 3.05110e+04 -9.31824e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 9.34820e+00 2.00870e-04 DD step 186824999 load imb.: force 21.7% Step Time Lambda 186825000 3736500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21131e+03 1.18122e+04 1.50065e+01 3.99453e+01 -8.98203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35703e+04 -1.50013e+04 -1.23313e+05 3.07719e+04 -9.25415e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 6.81504e+01 1.94048e-04 DD step 186829999 load imb.: force 22.4% Step Time Lambda 186830000 3736600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12847e+03 1.18489e+04 1.52001e+01 6.85868e+01 -8.93046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40220e+04 -1.51355e+04 -1.23401e+05 3.01689e+04 -9.32321e+04 Temperature Pressure (bar) Constr. rmsd 2.95477e+02 4.48990e+01 1.83398e-04 DD step 186834999 load imb.: force 21.1% Step Time Lambda 186835000 3736700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05784e+03 1.19599e+04 1.50135e+01 5.90266e+01 -8.93694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44799e+04 -1.50691e+04 -1.23827e+05 3.06134e+04 -9.32133e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 4.35476e+00 1.86552e-04 DD step 186839999 load imb.: force 21.5% Step Time Lambda 186840000 3736800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16738e+03 1.18122e+04 1.43602e+01 3.52967e+01 -8.98399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40469e+04 -1.51194e+04 -1.23977e+05 3.11149e+04 -9.28620e+04 Temperature Pressure (bar) Constr. rmsd 3.04743e+02 -6.36779e+01 2.05119e-04 DD step 186844999 load imb.: force 20.9% Step Time Lambda 186845000 3736900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18518e+03 1.18503e+04 1.47956e+01 5.16987e+01 -8.85191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43488e+04 -1.49680e+04 -1.22734e+05 3.04789e+04 -9.22551e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 1.87307e+01 1.92265e-04 DD step 186849999 load imb.: force 21.5% Step Time Lambda 186850000 3737000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13375e+03 1.20200e+04 1.16514e+01 5.91850e+01 -8.89812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44762e+04 -1.50199e+04 -1.23253e+05 3.06652e+04 -9.25875e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 1.38054e+01 1.88942e-04 DD step 186854999 load imb.: force 22.9% Step Time Lambda 186855000 3737100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05549e+03 1.18632e+04 2.72815e+01 4.50380e+01 -8.94443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45301e+04 -1.50858e+04 -1.24069e+05 3.03071e+04 -9.37621e+04 Temperature Pressure (bar) Constr. rmsd 2.96831e+02 1.68965e+01 2.01212e-04 DD step 186859999 load imb.: force 21.9% Step Time Lambda 186860000 3737200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96936e+03 1.18467e+04 3.15919e+01 7.54123e+01 -8.95352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42134e+04 -1.49643e+04 -1.23790e+05 3.07951e+04 -9.29948e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 -4.34875e+01 1.95397e-04 DD step 186864999 load imb.: force 23.5% Step Time Lambda 186865000 3737300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90585e+03 1.20414e+04 1.59628e+01 3.92974e+01 -8.87869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39939e+04 -1.50126e+04 -1.22791e+05 3.11879e+04 -9.16030e+04 Temperature Pressure (bar) Constr. rmsd 3.05457e+02 -4.13203e+01 2.08334e-04 DD step 186869999 load imb.: force 22.2% Step Time Lambda 186870000 3737400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10683e+03 1.17638e+04 3.72405e+01 6.46513e+01 -8.92268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33674e+04 -1.49427e+04 -1.22564e+05 3.07096e+04 -9.18549e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 -5.27376e+01 2.08323e-04 DD step 186874999 load imb.: force 21.6% Step Time Lambda 186875000 3737500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09624e+03 1.20489e+04 3.36827e+01 5.76960e+01 -8.88188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46488e+04 -1.51116e+04 -1.23343e+05 3.06950e+04 -9.26476e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 -3.97742e+01 1.92406e-04 DD step 186879999 load imb.: force 20.1% Step Time Lambda 186880000 3737600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99521e+03 1.17850e+04 9.36478e+00 7.00621e+01 -8.85189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39728e+04 -1.49738e+04 -1.22606e+05 3.07784e+04 -9.18274e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 -1.27388e+01 1.99074e-04 DD step 186884999 load imb.: force 23.0% Step Time Lambda 186885000 3737700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24755e+03 1.20974e+04 1.81107e+01 6.42003e+01 -8.90298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34516e+04 -1.51447e+04 -1.22199e+05 3.08090e+04 -9.13898e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 -7.43303e+01 2.00149e-04 DD step 186889999 load imb.: force 21.0% Step Time Lambda 186890000 3737800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00826e+03 1.18145e+04 1.19521e+01 6.78758e+01 -8.91222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38442e+04 -1.49164e+04 -1.22980e+05 3.08391e+04 -9.21412e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 -2.55183e+01 2.15158e-04 DD step 186894999 load imb.: force 20.7% Step Time Lambda 186895000 3737900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00485e+03 1.19846e+04 1.01028e+01 5.95241e+01 -8.96692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35264e+04 -1.49888e+04 -1.23125e+05 2.99520e+04 -9.31733e+04 Temperature Pressure (bar) Constr. rmsd 2.93353e+02 4.34860e+01 2.06952e-04 DD step 186899999 load imb.: force 22.0% Step Time Lambda 186900000 3738000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01349e+03 1.18496e+04 1.20239e+01 5.71842e+01 -8.90286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37558e+04 -1.50075e+04 -1.22860e+05 3.07989e+04 -9.20607e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -4.44946e+01 1.99595e-04 DD step 186904999 load imb.: force 22.4% Step Time Lambda 186905000 3738100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22578e+03 1.17035e+04 2.16956e+01 6.00135e+01 -8.92373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37245e+04 -1.50175e+04 -1.22968e+05 3.02035e+04 -9.27647e+04 Temperature Pressure (bar) Constr. rmsd 2.95817e+02 -6.46191e+00 1.95503e-04 DD step 186909999 load imb.: force 24.2% Step Time Lambda 186910000 3738200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00233e+03 1.18850e+04 2.18182e+01 5.89413e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37841e+04 -1.51086e+04 -1.23284e+05 3.06694e+04 -9.26151e+04 Temperature Pressure (bar) Constr. rmsd 3.00379e+02 -6.92800e+01 2.07616e-04 DD step 186914999 load imb.: force 20.6% Step Time Lambda 186915000 3738300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88962e+03 1.17558e+04 3.95850e+00 4.92949e+01 -8.94825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37784e+04 -1.48793e+04 -1.23441e+05 3.05785e+04 -9.28629e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 -3.49363e+00 1.99563e-04 DD step 186919999 load imb.: force 19.9% Step Time Lambda 186920000 3738400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03365e+03 1.18244e+04 1.65922e+01 8.57919e+01 -8.95175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44484e+04 -1.49731e+04 -1.23979e+05 3.04470e+04 -9.35316e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 7.58656e+01 2.04053e-04 DD step 186924999 load imb.: force 20.8% Step Time Lambda 186925000 3738500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14835e+03 1.15589e+04 1.34359e+01 5.16783e+01 -8.88489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35887e+04 -1.49207e+04 -1.22586e+05 3.04549e+04 -9.21311e+04 Temperature Pressure (bar) Constr. rmsd 2.98278e+02 5.53025e+01 1.92885e-04 DD step 186929999 load imb.: force 20.2% Step Time Lambda 186930000 3738600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89009e+03 1.18693e+04 1.18438e+01 8.45241e+01 -8.86562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44030e+04 -1.50274e+04 -1.23231e+05 3.06557e+04 -9.25751e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 -1.63661e+01 1.85333e-04 DD step 186934999 load imb.: force 21.9% Step Time Lambda 186935000 3738700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18536e+03 1.18897e+04 2.07427e+01 6.51879e+01 -8.91876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42770e+04 -1.51242e+04 -1.23428e+05 3.09175e+04 -9.25104e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 4.84488e+01 2.02446e-04 DD step 186939999 load imb.: force 22.7% Step Time Lambda 186940000 3738800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06117e+03 1.15987e+04 2.05798e+01 6.50953e+01 -8.94155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32779e+04 -1.48321e+04 -1.22780e+05 3.02697e+04 -9.25102e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 4.59222e+01 1.94094e-04 DD step 186944999 load imb.: force 23.4% Step Time Lambda 186945000 3738900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12298e+03 1.19082e+04 2.02285e+01 5.39621e+01 -8.92965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38598e+04 -1.51711e+04 -1.23222e+05 3.06795e+04 -9.25425e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 -6.52398e+00 2.00857e-04 DD step 186949999 load imb.: force 22.3% Step Time Lambda 186950000 3739000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99195e+03 1.18066e+04 1.65898e+01 3.22368e+01 -8.92966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37727e+04 -1.49946e+04 -1.23216e+05 3.06268e+04 -9.25897e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 4.52281e+01 1.82926e-04 DD step 186954999 load imb.: force 24.4% Step Time Lambda 186955000 3739100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01348e+03 1.17861e+04 1.10887e+01 4.15173e+01 -8.95413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35196e+04 -1.48560e+04 -1.23065e+05 3.04787e+04 -9.25860e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 -5.36034e+01 2.03486e-04 DD step 186959999 load imb.: force 25.0% Step Time Lambda 186960000 3739200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19020e+03 1.18522e+04 1.81897e+01 7.73032e+01 -8.85684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46550e+04 -1.50680e+04 -1.23154e+05 3.11262e+04 -9.20274e+04 Temperature Pressure (bar) Constr. rmsd 3.04853e+02 7.74494e+01 2.06217e-04 DD step 186964999 load imb.: force 22.6% Step Time Lambda 186965000 3739300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97439e+03 1.19345e+04 1.27041e+01 4.96174e+01 -8.93006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37565e+04 -1.50207e+04 -1.23107e+05 3.07636e+04 -9.23430e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 -5.04804e+01 1.97251e-04 DD step 186969999 load imb.: force 22.8% Step Time Lambda 186970000 3739400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98022e+03 1.18835e+04 1.75688e+01 5.90563e+01 -8.96650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40301e+04 -1.49923e+04 -1.23747e+05 3.07337e+04 -9.30134e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -2.58366e+01 1.86719e-04 DD step 186974999 load imb.: force 22.1% Step Time Lambda 186975000 3739500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01296e+03 1.18733e+04 2.03217e+01 4.57353e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37279e+04 -1.49507e+04 -1.23108e+05 3.07306e+04 -9.23776e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 -5.26751e+00 2.01515e-04 DD step 186979999 load imb.: force 23.0% Step Time Lambda 186980000 3739600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99406e+03 1.17836e+04 1.77664e+01 5.74151e+01 -8.90388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.49726e+04 -1.23221e+05 3.07237e+04 -9.24977e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 2.28732e+00 2.06178e-04 DD step 186984999 load imb.: force 20.6% Step Time Lambda 186985000 3739700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01102e+03 1.20280e+04 1.80244e+01 4.39907e+01 -8.97929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38245e+04 -1.49989e+04 -1.23515e+05 3.04654e+04 -9.30499e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 -5.82893e+01 1.98454e-04 DD step 186989999 load imb.: force 21.1% Step Time Lambda 186990000 3739800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23419e+03 1.19457e+04 1.93015e+01 5.50120e+01 -8.93926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41407e+04 -1.50614e+04 -1.23341e+05 3.07960e+04 -9.25445e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 5.90262e+01 2.00153e-04 DD step 186994999 load imb.: force 22.4% Step Time Lambda 186995000 3739900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16529e+03 1.19408e+04 1.36466e+01 7.16268e+01 -8.87139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42767e+04 -1.51452e+04 -1.22944e+05 3.06820e+04 -9.22624e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -4.33817e+01 1.86560e-04 DD step 186999999 load imb.: force 22.5% Step Time Lambda 187000000 3740000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93773e+03 1.18840e+04 1.77901e+01 4.23373e+01 -8.88338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40002e+04 -1.48880e+04 -1.22840e+05 3.05015e+04 -9.23386e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 9.25928e+01 1.86494e-04 DD step 187004999 load imb.: force 22.5% Step Time Lambda 187005000 3740100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05579e+03 1.18295e+04 2.86157e+01 5.79089e+01 -8.89159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37659e+04 -1.49588e+04 -1.22669e+05 3.10502e+04 -9.16185e+04 Temperature Pressure (bar) Constr. rmsd 3.04109e+02 5.33914e+01 2.02140e-04 DD step 187009999 load imb.: force 23.0% Step Time Lambda 187010000 3740200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86524e+03 1.18108e+04 1.43885e+01 5.02044e+01 -8.87464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39216e+04 -1.49965e+04 -1.22924e+05 3.10360e+04 -9.18879e+04 Temperature Pressure (bar) Constr. rmsd 3.03970e+02 -4.33576e+01 1.99250e-04 DD step 187014999 load imb.: force 20.4% Step Time Lambda 187015000 3740300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10146e+03 1.18978e+04 1.81957e+01 5.76222e+01 -8.96289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38804e+04 -1.49497e+04 -1.23384e+05 3.08463e+04 -9.25377e+04 Temperature Pressure (bar) Constr. rmsd 3.02112e+02 -2.26624e+01 1.99595e-04 DD step 187019999 load imb.: force 20.3% Step Time Lambda 187020000 3740400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01870e+03 1.18339e+04 2.35421e+01 7.31293e+01 -8.89483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39589e+04 -1.50814e+04 -1.23039e+05 3.02324e+04 -9.28070e+04 Temperature Pressure (bar) Constr. rmsd 2.96099e+02 1.46020e+01 1.96093e-04 DD step 187024999 load imb.: force 19.8% Step Time Lambda 187025000 3740500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08831e+03 1.17553e+04 2.71508e+01 5.48960e+01 -8.98177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35099e+04 -1.48866e+04 -1.23289e+05 3.10498e+04 -9.22388e+04 Temperature Pressure (bar) Constr. rmsd 3.04105e+02 1.01087e+01 2.07580e-04 DD step 187029999 load imb.: force 20.8% Step Time Lambda 187030000 3740600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08928e+03 1.18784e+04 1.29173e+01 6.67957e+01 -8.95628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42373e+04 -1.49171e+04 -1.23670e+05 3.03841e+04 -9.32856e+04 Temperature Pressure (bar) Constr. rmsd 2.97585e+02 -5.67060e+01 1.95377e-04 DD step 187034999 load imb.: force 22.9% Step Time Lambda 187035000 3740700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07645e+03 1.18429e+04 1.98663e+01 5.32739e+01 -8.89730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37130e+04 -1.49496e+04 -1.22643e+05 3.10389e+04 -9.16042e+04 Temperature Pressure (bar) Constr. rmsd 3.03999e+02 -9.44161e+01 1.96089e-04 DD step 187039999 load imb.: force 21.5% Step Time Lambda 187040000 3740800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01662e+03 1.18172e+04 2.23775e+01 6.62003e+01 -8.91403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38342e+04 -1.49881e+04 -1.23040e+05 3.02398e+04 -9.28004e+04 Temperature Pressure (bar) Constr. rmsd 2.96172e+02 4.75568e+01 2.06054e-04 DD step 187044999 load imb.: force 20.9% Step Time Lambda 187045000 3740900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09040e+03 1.19031e+04 1.53715e+01 6.11178e+01 -8.92508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38259e+04 -1.50211e+04 -1.23028e+05 3.09230e+04 -9.21048e+04 Temperature Pressure (bar) Constr. rmsd 3.02863e+02 1.57861e+01 2.05243e-04 DD step 187049999 load imb.: force 21.9% Step Time Lambda 187050000 3741000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05280e+03 1.17880e+04 2.16837e+01 4.66378e+01 -8.89701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40369e+04 -1.51715e+04 -1.23269e+05 3.03741e+04 -9.28952e+04 Temperature Pressure (bar) Constr. rmsd 2.97487e+02 5.33800e+01 2.03931e-04 Writing checkpoint, step 187051390 at Wed Apr 8 00:22:38 2015 DD step 187054999 load imb.: force 23.0% Step Time Lambda 187055000 3741100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97116e+03 1.21678e+04 8.24151e+00 5.28302e+01 -8.94252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43773e+04 -1.50442e+04 -1.23647e+05 3.05442e+04 -9.31025e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 7.03694e+01 1.92261e-04 DD step 187059999 load imb.: force 20.6% Step Time Lambda 187060000 3741200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95839e+03 1.20307e+04 2.63617e+01 6.76214e+01 -8.86063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41986e+04 -1.51118e+04 -1.22834e+05 3.07229e+04 -9.21107e+04 Temperature Pressure (bar) Constr. rmsd 3.00903e+02 -2.23271e+01 2.00667e-04 DD step 187064999 load imb.: force 23.7% Step Time Lambda 187065000 3741300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08912e+03 1.19264e+04 1.62136e+01 4.54636e+01 -8.95241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42759e+04 -1.50521e+04 -1.23775e+05 3.03805e+04 -9.33945e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 5.59745e+01 2.02406e-04 DD step 187069999 load imb.: force 23.4% Step Time Lambda 187070000 3741400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16576e+03 1.21638e+04 1.94743e+01 6.79408e+01 -8.95903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36877e+04 -1.51783e+04 -1.23039e+05 3.04506e+04 -9.25888e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 2.50625e+01 1.85644e-04 DD step 187074999 load imb.: force 20.4% Step Time Lambda 187075000 3741500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95480e+03 1.17857e+04 1.43255e+01 4.57051e+01 -8.94183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40271e+04 -1.50135e+04 -1.23658e+05 3.07962e+04 -9.28621e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 -5.30129e+01 1.90191e-04 DD step 187079999 load imb.: force 20.3% Step Time Lambda 187080000 3741600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24723e+03 1.19693e+04 1.23768e+01 7.20897e+01 -8.94954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44393e+04 -1.51697e+04 -1.23803e+05 3.08497e+04 -9.29537e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 6.42468e+01 1.99528e-04 DD step 187084999 load imb.: force 21.6% Step Time Lambda 187085000 3741700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02747e+03 1.20602e+04 2.25905e+01 6.90242e+01 -8.95949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43816e+04 -1.49845e+04 -1.23782e+05 3.03805e+04 -9.34012e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 -2.88111e+01 1.99675e-04 DD step 187089999 load imb.: force 21.0% Step Time Lambda 187090000 3741800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16003e+03 1.18792e+04 2.43084e+01 4.45777e+01 -8.93357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34754e+04 -1.50224e+04 -1.22725e+05 3.06126e+04 -9.21127e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 -3.47144e+00 2.08773e-04 DD step 187094999 load imb.: force 20.4% Step Time Lambda 187095000 3741900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81217e+03 1.19154e+04 1.72905e+01 4.59872e+01 -8.87581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45065e+04 -1.51030e+04 -1.23577e+05 3.07967e+04 -9.27801e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 1.28669e+02 2.04520e-04 DD step 187099999 load imb.: force 21.9% Step Time Lambda 187100000 3742000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02928e+03 1.19515e+04 2.15994e+01 5.18771e+01 -8.93227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37705e+04 -1.50633e+04 -1.23102e+05 3.05001e+04 -9.26021e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 -6.39072e+01 1.97725e-04 DD step 187104999 load imb.: force 25.6% Step Time Lambda 187105000 3742100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04966e+03 1.18855e+04 7.80111e+00 4.85407e+01 -8.94611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40662e+04 -1.48239e+04 -1.23360e+05 3.03547e+04 -9.30050e+04 Temperature Pressure (bar) Constr. rmsd 2.97297e+02 6.45465e+01 1.94083e-04 DD step 187109999 load imb.: force 23.4% Step Time Lambda 187110000 3742200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06088e+03 1.19938e+04 2.69432e+01 6.31404e+01 -8.93186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39505e+04 -1.49224e+04 -1.23047e+05 3.06892e+04 -9.23575e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 6.06091e+01 1.93622e-04 DD step 187114999 load imb.: force 22.7% Step Time Lambda 187115000 3742300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22488e+03 1.18752e+04 7.54422e+00 6.65562e+01 -8.89700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46427e+04 -1.50752e+04 -1.23514e+05 3.02292e+04 -9.32845e+04 Temperature Pressure (bar) Constr. rmsd 2.96068e+02 8.89679e+00 1.94078e-04 DD step 187119999 load imb.: force 19.0% Step Time Lambda 187120000 3742400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99761e+03 1.17628e+04 2.11569e+01 6.38625e+01 -9.05979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34811e+04 -1.49906e+04 -1.24224e+05 3.04187e+04 -9.38054e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 5.24428e+00 1.80557e-04 DD step 187124999 load imb.: force 21.6% Step Time Lambda 187125000 3742500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88981e+03 1.18416e+04 1.21370e+01 1.00722e+02 -8.93274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31482e+04 -1.48629e+04 -1.22494e+05 3.09940e+04 -9.15002e+04 Temperature Pressure (bar) Constr. rmsd 3.03559e+02 -1.10090e+02 1.94527e-04 DD step 187129999 load imb.: force 23.8% Step Time Lambda 187130000 3742600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14916e+03 1.18183e+04 2.29597e+01 4.86192e+01 -8.91998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35538e+04 -1.49232e+04 -1.22638e+05 3.04158e+04 -9.22219e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 5.36370e+01 1.99759e-04 DD step 187134999 load imb.: force 20.3% Step Time Lambda 187135000 3742700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02690e+03 1.20714e+04 1.35866e+01 6.60844e+01 -8.86258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42502e+04 -1.52017e+04 -1.22900e+05 3.07701e+04 -9.21296e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 -1.94987e+00 2.04990e-04 DD step 187139999 load imb.: force 23.0% Step Time Lambda 187140000 3742800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04571e+03 1.18310e+04 1.09453e+01 6.04525e+01 -8.94646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36583e+04 -1.49927e+04 -1.23168e+05 3.10424e+04 -9.21252e+04 Temperature Pressure (bar) Constr. rmsd 3.04032e+02 -6.09323e+00 2.07530e-04 DD step 187144999 load imb.: force 21.2% Step Time Lambda 187145000 3742900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11236e+03 1.16834e+04 2.16581e+01 7.15564e+01 -8.93142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34617e+04 -1.50483e+04 -1.22935e+05 3.07813e+04 -9.21539e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 2.09097e+01 1.93368e-04 DD step 187149999 load imb.: force 25.0% Step Time Lambda 187150000 3743000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00980e+03 1.19108e+04 8.08840e+00 9.20902e+01 -8.87809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42687e+04 -1.50848e+04 -1.23114e+05 3.07834e+04 -9.23302e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -8.17890e+00 1.99484e-04 DD step 187154999 load imb.: force 20.9% Step Time Lambda 187155000 3743100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91357e+03 1.18059e+04 1.13608e+01 6.42988e+01 -8.93054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37223e+04 -1.50160e+04 -1.23249e+05 3.06247e+04 -9.26239e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 1.34006e+01 1.97624e-04 DD step 187159999 load imb.: force 22.7% Step Time Lambda 187160000 3743200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98676e+03 1.19245e+04 1.41920e+01 5.73895e+01 -8.97054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48926e+04 -1.51427e+04 -1.24758e+05 3.11934e+04 -9.35645e+04 Temperature Pressure (bar) Constr. rmsd 3.05512e+02 4.65450e+01 2.04044e-04 DD step 187164999 load imb.: force 19.8% Step Time Lambda 187165000 3743300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03173e+03 1.19029e+04 1.43667e+01 5.98795e+01 -8.87431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40559e+04 -1.50527e+04 -1.22843e+05 3.12261e+04 -9.16168e+04 Temperature Pressure (bar) Constr. rmsd 3.05832e+02 4.86595e+01 2.07177e-04 DD step 187169999 load imb.: force 23.9% Step Time Lambda 187170000 3743400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79002e+03 1.19058e+04 1.36370e+01 7.49582e+01 -8.85876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40135e+04 -1.50039e+04 -1.22821e+05 3.07686e+04 -9.20519e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 -1.02884e+02 1.96864e-04 DD step 187174999 load imb.: force 21.8% Step Time Lambda 187175000 3743500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03310e+03 1.20357e+04 1.92329e+01 6.47757e+01 -8.90390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37837e+04 -1.50384e+04 -1.22708e+05 3.07612e+04 -9.19470e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -7.92300e+01 2.00319e-04 DD step 187179999 load imb.: force 20.0% Step Time Lambda 187180000 3743600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02414e+03 1.20745e+04 1.38342e+01 7.13330e+01 -8.91461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44776e+04 -1.51849e+04 -1.23625e+05 3.03758e+04 -9.32491e+04 Temperature Pressure (bar) Constr. rmsd 2.97504e+02 -8.70910e+01 1.85390e-04 DD step 187184999 load imb.: force 19.5% Step Time Lambda 187185000 3743700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17158e+03 1.18614e+04 1.67074e+01 4.42192e+01 -8.93692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35563e+04 -1.52410e+04 -1.23073e+05 3.08305e+04 -9.22421e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 -1.09287e+02 2.13519e-04 DD step 187189999 load imb.: force 23.9% Step Time Lambda 187190000 3743800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05352e+03 1.19910e+04 2.08191e+01 6.85836e+01 -8.96339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38476e+04 -1.50268e+04 -1.23374e+05 3.04122e+04 -9.29620e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 -4.67692e+01 1.94561e-04 DD step 187194999 load imb.: force 19.0% Step Time Lambda 187195000 3743900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04323e+03 1.17841e+04 1.25410e+01 6.04830e+01 -8.91564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33245e+04 -1.48435e+04 -1.22424e+05 3.10497e+04 -9.13745e+04 Temperature Pressure (bar) Constr. rmsd 3.04104e+02 -4.58307e+01 1.95538e-04 DD step 187199999 load imb.: force 24.4% Step Time Lambda 187200000 3744000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02225e+03 1.20616e+04 1.27410e+01 6.83094e+01 -8.90272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45478e+04 -1.51262e+04 -1.23536e+05 3.06449e+04 -9.28914e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 1.59886e+01 2.12514e-04 DD step 187204999 load imb.: force 20.6% Step Time Lambda 187205000 3744100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03012e+03 1.17009e+04 1.78157e+01 5.22739e+01 -8.93378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31986e+04 -1.48558e+04 -1.22591e+05 3.06245e+04 -9.19667e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -3.97702e+01 1.85816e-04 DD step 187209999 load imb.: force 19.9% Step Time Lambda 187210000 3744200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26135e+03 1.17918e+04 2.02349e+01 5.85166e+01 -8.95195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37129e+04 -1.50704e+04 -1.23171e+05 3.06400e+04 -9.25309e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 5.47948e+01 1.99882e-04 DD step 187214999 load imb.: force 22.3% Step Time Lambda 187215000 3744300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95201e+03 1.19520e+04 2.25277e+01 5.92591e+01 -8.92678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43936e+04 -1.52138e+04 -1.23889e+05 3.09818e+04 -9.29077e+04 Temperature Pressure (bar) Constr. rmsd 3.03439e+02 4.21011e+01 1.89949e-04 DD step 187219999 load imb.: force 21.6% Step Time Lambda 187220000 3744400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80779e+03 1.19230e+04 1.86738e+01 5.57462e+01 -8.89844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41498e+04 -1.48947e+04 -1.23224e+05 3.05976e+04 -9.26262e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 6.49857e+01 1.99152e-04 DD step 187224999 load imb.: force 18.6% Step Time Lambda 187225000 3744500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06509e+03 1.20090e+04 2.54541e+01 6.39109e+01 -8.93921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37673e+04 -1.51362e+04 -1.23132e+05 3.08557e+04 -9.22763e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 -5.23093e+01 2.04728e-04 DD step 187229999 load imb.: force 20.7% Step Time Lambda 187230000 3744600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15106e+03 1.17170e+04 1.79418e+01 6.48828e+01 -8.89416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37274e+04 -1.49256e+04 -1.22644e+05 3.08957e+04 -9.17481e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 8.31774e+01 1.91244e-04 DD step 187234999 load imb.: force 22.3% Step Time Lambda 187235000 3744700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13221e+03 1.19315e+04 1.15902e+01 6.21423e+01 -8.93950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36089e+04 -1.50016e+04 -1.22868e+05 3.04675e+04 -9.24006e+04 Temperature Pressure (bar) Constr. rmsd 2.98402e+02 3.63601e+01 2.00625e-04 DD step 187239999 load imb.: force 22.2% Step Time Lambda 187240000 3744800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06273e+03 1.19299e+04 2.37151e+01 4.68290e+01 -8.92319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45324e+04 -1.51038e+04 -1.23805e+05 3.06630e+04 -9.31420e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 1.27027e+01 1.94637e-04 DD step 187244999 load imb.: force 19.8% Step Time Lambda 187245000 3744900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96709e+03 1.17822e+04 1.29816e+01 6.48390e+01 -8.89460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38532e+04 -1.49631e+04 -1.22935e+05 3.08059e+04 -9.21293e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 2.25381e+01 1.99975e-04 DD step 187249999 load imb.: force 21.2% Step Time Lambda 187250000 3745000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02267e+03 1.18063e+04 2.05000e+01 5.68820e+01 -8.91908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38640e+04 -1.50926e+04 -1.23241e+05 3.03263e+04 -9.29147e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 1.68421e-01 2.07883e-04 DD step 187254999 load imb.: force 21.4% Step Time Lambda 187255000 3745100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92017e+03 1.21141e+04 1.11546e+01 8.68549e+01 -8.91915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41019e+04 -1.51193e+04 -1.23280e+05 3.09117e+04 -9.23688e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 -4.63265e+01 2.00971e-04 DD step 187259999 load imb.: force 21.8% Step Time Lambda 187260000 3745200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96711e+03 1.18051e+04 1.83447e+01 8.68502e+01 -8.88852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47768e+04 -1.50420e+04 -1.23827e+05 3.06941e+04 -9.31325e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 3.39853e+01 1.97046e-04 DD step 187264999 load imb.: force 22.5% Step Time Lambda 187265000 3745300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02382e+03 1.18101e+04 1.61969e+01 4.99622e+01 -8.93269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38037e+04 -1.50556e+04 -1.23286e+05 3.03644e+04 -9.29218e+04 Temperature Pressure (bar) Constr. rmsd 2.97392e+02 -5.38865e+01 1.97333e-04 DD step 187269999 load imb.: force 23.5% Step Time Lambda 187270000 3745400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07680e+03 1.18636e+04 2.12446e+01 4.55461e+01 -8.93533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39284e+04 -1.49136e+04 -1.23188e+05 3.07756e+04 -9.24124e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 9.92763e+01 1.92703e-04 DD step 187274999 load imb.: force 22.0% Step Time Lambda 187275000 3745500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96795e+03 1.20996e+04 2.59289e+01 6.77862e+01 -8.99584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39858e+04 -1.51825e+04 -1.23965e+05 3.06215e+04 -9.33438e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 -5.74962e+01 2.04031e-04 DD step 187279999 load imb.: force 23.0% Step Time Lambda 187280000 3745600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88184e+03 1.21096e+04 1.46764e+01 5.54829e+01 -8.91255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44544e+04 -1.50442e+04 -1.23563e+05 3.06750e+04 -9.28875e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 8.15411e+01 1.93971e-04 DD step 187284999 load imb.: force 22.1% Step Time Lambda 187285000 3745700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99993e+03 1.19817e+04 2.65458e+01 6.05588e+01 -8.95644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40334e+04 -1.50852e+04 -1.23614e+05 3.02788e+04 -9.33354e+04 Temperature Pressure (bar) Constr. rmsd 2.96554e+02 4.09167e+01 1.90303e-04 DD step 187289999 load imb.: force 24.1% Step Time Lambda 187290000 3745800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90242e+03 1.20077e+04 1.95426e+01 5.39655e+01 -8.90489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39326e+04 -1.51866e+04 -1.23185e+05 3.06697e+04 -9.25148e+04 Temperature Pressure (bar) Constr. rmsd 3.00383e+02 -9.53302e+01 1.86644e-04 DD step 187294999 load imb.: force 20.7% Step Time Lambda 187295000 3745900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13408e+03 1.16152e+04 9.98340e+00 5.44206e+01 -8.96383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44295e+04 -1.49379e+04 -1.24192e+05 3.09608e+04 -9.32312e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 -1.31736e+00 2.01238e-04 DD step 187299999 load imb.: force 21.0% Step Time Lambda 187300000 3746000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97416e+03 1.18250e+04 1.30819e+01 6.72862e+01 -8.85783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40711e+04 -1.49034e+04 -1.22673e+05 3.04669e+04 -9.22064e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 6.90016e+01 1.92209e-04 DD step 187304999 load imb.: force 21.3% Step Time Lambda 187305000 3746100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91644e+03 1.17746e+04 2.29195e+01 6.49681e+01 -8.90702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37040e+04 -1.48988e+04 -1.22894e+05 3.06789e+04 -9.22151e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 9.71955e+00 2.05831e-04 DD step 187309999 load imb.: force 22.4% Step Time Lambda 187310000 3746200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96724e+03 1.19824e+04 2.64818e+01 4.55473e+01 -8.92799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32719e+04 -1.49383e+04 -1.22468e+05 3.10087e+04 -9.14596e+04 Temperature Pressure (bar) Constr. rmsd 3.03703e+02 -1.16951e+01 2.02467e-04 DD step 187314999 load imb.: force 21.1% Step Time Lambda 187315000 3746300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13964e+03 1.18859e+04 1.73378e+01 6.37770e+01 -8.91446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41257e+04 -1.50905e+04 -1.23254e+05 3.07963e+04 -9.24578e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 -6.19833e+01 1.92483e-04 DD step 187319999 load imb.: force 21.0% Step Time Lambda 187320000 3746400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29213e+03 1.18416e+04 1.68647e+01 4.54689e+01 -8.85914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40394e+04 -1.51153e+04 -1.22550e+05 3.07041e+04 -9.18459e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 1.02015e+01 1.99136e-04 DD step 187324999 load imb.: force 23.6% Step Time Lambda 187325000 3746500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30011e+03 1.18572e+04 2.31586e+01 3.48032e+01 -8.90730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.51782e+04 -1.23519e+05 3.05579e+04 -9.29612e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 6.05035e+01 2.06349e-04 DD step 187329999 load imb.: force 21.5% Step Time Lambda 187330000 3746600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97036e+03 1.18913e+04 1.50850e+01 8.14977e+01 -8.96129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41630e+04 -1.50825e+04 -1.23900e+05 3.07416e+04 -9.31586e+04 Temperature Pressure (bar) Constr. rmsd 3.01087e+02 -4.91293e+01 1.90224e-04 DD step 187334999 load imb.: force 21.4% Step Time Lambda 187335000 3746700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15787e+03 1.19857e+04 1.19759e+01 7.63035e+01 -8.93313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40774e+04 -1.50935e+04 -1.23270e+05 3.09832e+04 -9.22871e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 -2.32017e+01 2.10246e-04 DD step 187339999 load imb.: force 24.8% Step Time Lambda 187340000 3746800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03260e+03 1.17537e+04 1.49674e+01 3.93253e+01 -8.98566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40990e+04 -1.49150e+04 -1.24030e+05 3.05325e+04 -9.34975e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 6.58197e+01 1.98213e-04 DD step 187344999 load imb.: force 24.0% Step Time Lambda 187345000 3746900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09626e+03 1.16815e+04 1.61433e+01 6.11491e+01 -8.92164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37441e+04 -1.48693e+04 -1.22975e+05 3.10972e+04 -9.18775e+04 Temperature Pressure (bar) Constr. rmsd 3.04569e+02 3.38897e+01 2.00993e-04 DD step 187349999 load imb.: force 23.7% Step Time Lambda 187350000 3747000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92868e+03 1.20340e+04 2.74422e+01 6.43027e+01 -8.93092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39851e+04 -1.50065e+04 -1.23246e+05 3.09043e+04 -9.23422e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 4.62243e+01 1.87531e-04 DD step 187354999 load imb.: force 23.0% Step Time Lambda 187355000 3747100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20197e+03 1.21790e+04 9.72597e+00 4.86468e+01 -8.84987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50848e+04 -1.53249e+04 -1.23469e+05 3.04252e+04 -9.30438e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 1.43290e+02 1.89889e-04 DD step 187359999 load imb.: force 21.4% Step Time Lambda 187360000 3747200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17252e+03 1.18106e+04 2.24985e+01 4.24987e+01 -8.93902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33904e+04 -1.51155e+04 -1.22848e+05 3.09496e+04 -9.18983e+04 Temperature Pressure (bar) Constr. rmsd 3.03124e+02 1.05527e+01 1.99578e-04 DD step 187364999 load imb.: force 20.5% Step Time Lambda 187365000 3747300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08050e+03 1.19728e+04 1.61670e+01 6.30260e+01 -8.96339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40440e+04 -1.51126e+04 -1.23658e+05 3.04770e+04 -9.31810e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 -1.11081e+02 1.91329e-04 DD step 187369999 load imb.: force 23.3% Step Time Lambda 187370000 3747400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99477e+03 1.17979e+04 1.59911e+01 6.01094e+01 -8.85590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38316e+04 -1.48984e+04 -1.22420e+05 3.06480e+04 -9.17723e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 2.67693e+01 1.94264e-04 DD step 187374999 load imb.: force 27.1% Step Time Lambda 187375000 3747500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73225e+03 1.18050e+04 2.29649e+01 5.71700e+01 -8.91238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34402e+04 -1.48630e+04 -1.22810e+05 3.03209e+04 -9.24887e+04 Temperature Pressure (bar) Constr. rmsd 2.96966e+02 -1.06710e+02 2.14728e-04 DD step 187379999 load imb.: force 20.5% Step Time Lambda 187380000 3747600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12414e+03 1.18148e+04 1.44964e+01 6.64672e+01 -9.01631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35029e+04 -1.49283e+04 -1.23574e+05 3.09210e+04 -9.26534e+04 Temperature Pressure (bar) Constr. rmsd 3.02843e+02 1.00571e+01 2.00844e-04 DD step 187384999 load imb.: force 20.7% Step Time Lambda 187385000 3747700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06680e+03 1.19163e+04 1.38195e+01 8.69248e+01 -8.93029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38512e+04 -1.50791e+04 -1.23149e+05 3.04600e+04 -9.26894e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 -5.63394e+01 1.94593e-04 DD step 187389999 load imb.: force 19.9% Step Time Lambda 187390000 3747800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23190e+03 1.19367e+04 1.59546e+01 6.44956e+01 -8.89249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41134e+04 -1.50095e+04 -1.22799e+05 3.08570e+04 -9.19417e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 4.20681e+01 1.99568e-04 DD step 187394999 load imb.: force 22.2% Step Time Lambda 187395000 3747900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17200e+03 1.17066e+04 1.22982e+01 6.17342e+01 -8.97574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38579e+04 -1.49969e+04 -1.23660e+05 3.10190e+04 -9.26407e+04 Temperature Pressure (bar) Constr. rmsd 3.03803e+02 -3.37074e+01 2.00756e-04 DD step 187399999 load imb.: force 19.4% Step Time Lambda 187400000 3748000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.18886e+04 1.62507e+01 6.98548e+01 -8.92186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42270e+04 -1.50033e+04 -1.23435e+05 3.06206e+04 -9.28141e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 5.98391e+01 2.00734e-04 DD step 187404999 load imb.: force 27.2% Step Time Lambda 187405000 3748100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02836e+03 1.18337e+04 7.72717e+00 4.00808e+01 -8.94625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38445e+04 -1.50379e+04 -1.23435e+05 3.07526e+04 -9.26824e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 -5.70547e+01 1.97068e-04 DD step 187409999 load imb.: force 21.8% Step Time Lambda 187410000 3748200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12742e+03 1.19780e+04 8.95759e+00 5.31778e+01 -8.99271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41087e+04 -1.50489e+04 -1.23917e+05 3.04424e+04 -9.34747e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 8.69817e+01 1.90464e-04 DD step 187414999 load imb.: force 20.9% Step Time Lambda 187415000 3748300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92916e+03 1.19435e+04 9.09177e+00 6.03798e+01 -8.90614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44659e+04 -1.49564e+04 -1.23542e+05 3.06281e+04 -9.29135e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 1.02961e+01 1.96103e-04 DD step 187419999 load imb.: force 21.7% Step Time Lambda 187420000 3748400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95572e+03 1.17628e+04 1.56056e+01 3.79094e+01 -8.92179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41267e+04 -1.50403e+04 -1.23613e+05 3.11381e+04 -9.24748e+04 Temperature Pressure (bar) Constr. rmsd 3.04970e+02 4.88075e+01 1.99194e-04 DD step 187424999 load imb.: force 23.7% Step Time Lambda 187425000 3748500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02888e+03 1.17719e+04 2.25949e+01 6.21983e+01 -8.89696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41286e+04 -1.49826e+04 -1.23195e+05 2.99542e+04 -9.32410e+04 Temperature Pressure (bar) Constr. rmsd 2.93375e+02 1.10724e+02 1.90675e-04 DD step 187429999 load imb.: force 20.7% Step Time Lambda 187430000 3748600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23617e+03 1.19765e+04 1.96901e+01 5.57220e+01 -8.94682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39663e+04 -1.51268e+04 -1.23273e+05 3.04412e+04 -9.28320e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 -3.79740e+01 1.89457e-04 DD step 187434999 load imb.: force 23.6% Step Time Lambda 187435000 3748700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04527e+03 1.18335e+04 1.86372e+01 5.62681e+01 -8.90012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43722e+04 -1.50122e+04 -1.23432e+05 3.06794e+04 -9.27526e+04 Temperature Pressure (bar) Constr. rmsd 3.00477e+02 -4.01789e+01 1.94058e-04 DD step 187439999 load imb.: force 23.5% Step Time Lambda 187440000 3748800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18423e+03 1.20604e+04 1.50146e+01 6.41704e+01 -8.91005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41508e+04 -1.51482e+04 -1.23076e+05 3.07771e+04 -9.22985e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 -1.03225e+01 1.96659e-04 DD step 187444999 load imb.: force 20.5% Step Time Lambda 187445000 3748900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05615e+03 1.20338e+04 3.40194e+01 7.32852e+01 -8.93127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42813e+04 -1.50861e+04 -1.23483e+05 3.07068e+04 -9.27761e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -3.35621e+00 2.06625e-04 DD step 187449999 load imb.: force 22.8% Step Time Lambda 187450000 3749000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04494e+03 1.17861e+04 2.15633e+01 5.54226e+01 -8.93403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40958e+04 -1.49725e+04 -1.23501e+05 3.08592e+04 -9.26413e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 1.44575e+02 2.06201e-04 DD step 187454999 load imb.: force 24.1% Step Time Lambda 187455000 3749100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02407e+03 1.19464e+04 3.34105e+01 7.25169e+01 -8.88688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44765e+04 -1.49335e+04 -1.23202e+05 3.04489e+04 -9.27535e+04 Temperature Pressure (bar) Constr. rmsd 2.98220e+02 1.16859e+02 1.98203e-04 DD step 187459999 load imb.: force 20.8% Step Time Lambda 187460000 3749200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07304e+03 1.19278e+04 1.93206e+01 8.04960e+01 -8.93589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36536e+04 -1.50956e+04 -1.23007e+05 3.02924e+04 -9.27150e+04 Temperature Pressure (bar) Constr. rmsd 2.96688e+02 -8.14502e+01 1.93782e-04 DD step 187464999 load imb.: force 18.2% Step Time Lambda 187465000 3749300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13645e+03 1.20177e+04 1.76991e+01 4.28427e+01 -8.99181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39052e+04 -1.50465e+04 -1.23655e+05 3.05124e+04 -9.31428e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 -6.87398e+01 2.05846e-04 DD step 187469999 load imb.: force 21.7% Step Time Lambda 187470000 3749400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15346e+03 1.19541e+04 1.57549e+01 6.85588e+01 -8.94229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40024e+04 -1.50712e+04 -1.23305e+05 3.09692e+04 -9.23355e+04 Temperature Pressure (bar) Constr. rmsd 3.03316e+02 -4.66196e+01 1.95823e-04 DD step 187474999 load imb.: force 22.6% Step Time Lambda 187475000 3749500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97117e+03 1.18130e+04 1.89172e+01 4.38177e+01 -8.92789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42939e+04 -1.49902e+04 -1.23716e+05 3.07030e+04 -9.30131e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 2.18148e+01 1.99180e-04 DD step 187479999 load imb.: force 20.4% Step Time Lambda 187480000 3749600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91988e+03 1.17557e+04 1.64410e+01 6.06342e+01 -8.90526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34615e+04 -1.48205e+04 -1.22582e+05 3.09752e+04 -9.16067e+04 Temperature Pressure (bar) Constr. rmsd 3.03375e+02 8.02684e+01 2.00093e-04 DD step 187484999 load imb.: force 25.4% Step Time Lambda 187485000 3749700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05807e+03 1.20825e+04 2.12040e+01 6.82539e+01 -8.98202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44534e+04 -1.50591e+04 -1.24103e+05 3.06638e+04 -9.34388e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 3.02251e+01 1.96249e-04 DD step 187489999 load imb.: force 24.1% Step Time Lambda 187490000 3749800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17238e+03 1.18037e+04 2.78923e+01 5.64153e+01 -8.90237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38831e+04 -1.49625e+04 -1.22809e+05 3.02118e+04 -9.25970e+04 Temperature Pressure (bar) Constr. rmsd 2.95898e+02 -5.86641e+01 1.92934e-04 DD step 187494999 load imb.: force 20.8% Step Time Lambda 187495000 3749900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06348e+03 1.17018e+04 1.74298e+01 5.42613e+01 -8.94312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32463e+04 -1.49573e+04 -1.22798e+05 3.06623e+04 -9.21356e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -8.38523e+01 1.89200e-04 DD step 187499999 load imb.: force 20.9% Step Time Lambda 187500000 3750000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94020e+03 1.19619e+04 7.48139e+00 6.49400e+01 -8.87267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43798e+04 -1.49806e+04 -1.23112e+05 3.04769e+04 -9.26356e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 1.34579e+02 1.85224e-04 DD step 187504999 load imb.: force 21.3% Step Time Lambda 187505000 3750100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97522e+03 1.22153e+04 2.14936e+01 4.16943e+01 -8.91290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46461e+04 -1.51904e+04 -1.23712e+05 3.04589e+04 -9.32529e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 -1.51984e+01 1.99266e-04 Writing checkpoint, step 187509280 at Wed Apr 8 00:37:38 2015 DD step 187509999 load imb.: force 22.7% Step Time Lambda 187510000 3750200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89686e+03 1.19440e+04 1.48170e+01 6.05308e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41131e+04 -1.50232e+04 -1.23565e+05 3.09097e+04 -9.26554e+04 Temperature Pressure (bar) Constr. rmsd 3.02733e+02 2.07501e+00 1.93960e-04 DD step 187514999 load imb.: force 21.9% Step Time Lambda 187515000 3750300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97889e+03 1.17068e+04 1.79486e+01 6.69841e+01 -8.97285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34237e+04 -1.49199e+04 -1.23302e+05 3.10205e+04 -9.22811e+04 Temperature Pressure (bar) Constr. rmsd 3.03818e+02 4.89171e+01 1.99605e-04 DD step 187519999 load imb.: force 22.6% Step Time Lambda 187520000 3750400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01805e+03 1.16081e+04 2.48942e+01 5.07046e+01 -8.90041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38814e+04 -1.49323e+04 -1.23116e+05 3.05452e+04 -9.25709e+04 Temperature Pressure (bar) Constr. rmsd 2.99163e+02 3.26573e+01 1.94202e-04 DD step 187524999 load imb.: force 18.5% Step Time Lambda 187525000 3750500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98623e+03 1.17466e+04 1.82857e+01 5.60623e+01 -8.91407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38857e+04 -1.49393e+04 -1.23159e+05 3.06023e+04 -9.25562e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -4.48480e+01 1.94838e-04 DD step 187529999 load imb.: force 19.4% Step Time Lambda 187530000 3750600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12274e+03 1.17125e+04 3.20438e+01 7.04853e+01 -8.89562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39046e+04 -1.49825e+04 -1.22905e+05 3.06663e+04 -9.22391e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 2.96529e+01 1.89790e-04 DD step 187534999 load imb.: force 22.1% Step Time Lambda 187535000 3750700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81894e+03 1.17990e+04 2.94098e+01 4.66123e+01 -8.86575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40788e+04 -1.49294e+04 -1.22972e+05 3.07271e+04 -9.22447e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 5.84033e+01 1.94851e-04 DD step 187539999 load imb.: force 19.0% Step Time Lambda 187540000 3750800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99743e+03 1.17877e+04 1.83947e+01 5.11120e+01 -8.91821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40226e+04 -1.49088e+04 -1.23259e+05 3.03925e+04 -9.28664e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 2.45128e+01 1.96119e-04 DD step 187544999 load imb.: force 18.9% Step Time Lambda 187545000 3750900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95777e+03 1.21543e+04 3.24880e+01 6.08116e+01 -8.88184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45725e+04 -1.50618e+04 -1.23247e+05 3.05491e+04 -9.26983e+04 Temperature Pressure (bar) Constr. rmsd 2.99202e+02 8.68264e+01 1.90132e-04 DD step 187549999 load imb.: force 22.0% Step Time Lambda 187550000 3751000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00123e+03 1.18447e+04 2.44440e+01 5.38418e+01 -8.93177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41614e+04 -1.50082e+04 -1.23563e+05 3.10726e+04 -9.24904e+04 Temperature Pressure (bar) Constr. rmsd 3.04329e+02 2.83505e+01 1.96183e-04 DD step 187554999 load imb.: force 19.6% Step Time Lambda 187555000 3751100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21651e+03 1.20128e+04 1.62851e+01 7.12421e+01 -8.91376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41454e+04 -1.51790e+04 -1.23145e+05 3.07051e+04 -9.24401e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 7.31572e+01 1.96601e-04 DD step 187559999 load imb.: force 21.2% Step Time Lambda 187560000 3751200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91869e+03 1.16133e+04 1.10422e+01 7.43663e+01 -8.92326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38096e+04 -1.48426e+04 -1.23267e+05 3.06768e+04 -9.25906e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 8.67637e+01 1.88101e-04 DD step 187564999 load imb.: force 19.9% Step Time Lambda 187565000 3751300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02247e+03 1.21026e+04 2.82919e+01 6.65631e+01 -8.92747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42246e+04 -1.50644e+04 -1.23344e+05 3.04924e+04 -9.28514e+04 Temperature Pressure (bar) Constr. rmsd 2.98646e+02 9.50293e+00 2.07030e-04 DD step 187569999 load imb.: force 21.3% Step Time Lambda 187570000 3751400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95295e+03 1.19820e+04 1.65988e+01 6.08530e+01 -8.94006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41317e+04 -1.50440e+04 -1.23564e+05 3.02916e+04 -9.32723e+04 Temperature Pressure (bar) Constr. rmsd 2.96679e+02 -3.96376e+01 1.92270e-04 DD step 187574999 load imb.: force 23.7% Step Time Lambda 187575000 3751500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00965e+03 1.18961e+04 1.92707e+01 6.05829e+01 -8.96110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36569e+04 -1.49065e+04 -1.23189e+05 3.02951e+04 -9.28936e+04 Temperature Pressure (bar) Constr. rmsd 2.96714e+02 -4.83064e+01 1.85613e-04 DD step 187579999 load imb.: force 20.1% Step Time Lambda 187580000 3751600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26306e+03 1.17948e+04 2.37253e+01 6.03940e+01 -9.00108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35962e+04 -1.52164e+04 -1.23681e+05 3.05441e+04 -9.31373e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 -1.91168e+01 1.95567e-04 DD step 187584999 load imb.: force 20.8% Step Time Lambda 187585000 3751700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21779e+03 1.20275e+04 2.59752e+01 6.02504e+01 -8.93384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45683e+04 -1.51370e+04 -1.23712e+05 3.10540e+04 -9.26582e+04 Temperature Pressure (bar) Constr. rmsd 3.04147e+02 -3.51626e+01 1.99430e-04 DD step 187589999 load imb.: force 23.7% Step Time Lambda 187590000 3751800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07159e+03 1.20394e+04 1.94875e+01 5.31742e+01 -8.91006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44473e+04 -1.49352e+04 -1.23299e+05 3.04824e+04 -9.28170e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 6.68075e+01 1.97408e-04 DD step 187594999 load imb.: force 18.8% Step Time Lambda 187595000 3751900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85875e+03 1.18264e+04 2.22580e+01 6.50656e+01 -8.98402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35264e+04 -1.49498e+04 -1.23544e+05 3.07358e+04 -9.28080e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -1.25954e+01 1.89811e-04 DD step 187599999 load imb.: force 22.4% Step Time Lambda 187600000 3752000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21653e+03 1.17913e+04 2.72637e+01 5.53723e+01 -8.97930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38464e+04 -1.50515e+04 -1.23600e+05 3.04700e+04 -9.31305e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 -7.05526e+01 1.91194e-04 DD step 187604999 load imb.: force 23.7% Step Time Lambda 187605000 3752100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10209e+03 1.17848e+04 1.89396e+01 5.44907e+01 -8.87145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41946e+04 -1.49284e+04 -1.22877e+05 3.03869e+04 -9.24903e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 -2.74215e+01 2.01335e-04 DD step 187609999 load imb.: force 21.5% Step Time Lambda 187610000 3752200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14839e+03 1.17225e+04 1.35994e+01 5.03410e+01 -8.98283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34766e+04 -1.48776e+04 -1.23248e+05 3.08217e+04 -9.24260e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 -2.53408e+01 1.87509e-04 DD step 187614999 load imb.: force 22.0% Step Time Lambda 187615000 3752300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14511e+03 1.16962e+04 2.34726e+01 5.23781e+01 -8.98165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36251e+04 -1.49669e+04 -1.23491e+05 3.04213e+04 -9.30700e+04 Temperature Pressure (bar) Constr. rmsd 2.97950e+02 -3.67478e+01 1.91222e-04 DD step 187619999 load imb.: force 25.4% Step Time Lambda 187620000 3752400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01923e+03 1.18550e+04 1.39845e+01 6.40592e+01 -8.90535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36883e+04 -1.49789e+04 -1.22768e+05 3.05246e+04 -9.22438e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 3.38857e+00 1.96587e-04 DD step 187624999 load imb.: force 20.4% Step Time Lambda 187625000 3752500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10733e+03 1.17347e+04 3.84702e+01 4.68858e+01 -8.90117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34065e+04 -1.48899e+04 -1.22381e+05 3.10478e+04 -9.13329e+04 Temperature Pressure (bar) Constr. rmsd 3.04086e+02 6.51801e+01 2.00409e-04 DD step 187629999 load imb.: force 21.2% Step Time Lambda 187630000 3752600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07262e+03 1.20435e+04 2.35235e+01 5.57729e+01 -8.95549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.50158e+04 -1.23257e+05 3.08305e+04 -9.24270e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 6.60245e+01 2.04177e-04 DD step 187634999 load imb.: force 20.4% Step Time Lambda 187635000 3752700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08627e+03 1.17351e+04 1.76935e+01 6.06589e+01 -8.92149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35651e+04 -1.48977e+04 -1.22778e+05 3.07482e+04 -9.20297e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 4.43230e+01 2.03575e-04 DD step 187639999 load imb.: force 21.2% Step Time Lambda 187640000 3752800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95485e+03 1.17435e+04 1.53303e+01 6.90315e+01 -8.96970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34876e+04 -1.48154e+04 -1.23217e+05 3.03763e+04 -9.28410e+04 Temperature Pressure (bar) Constr. rmsd 2.97509e+02 -7.75714e+01 1.99218e-04 DD step 187644999 load imb.: force 23.1% Step Time Lambda 187645000 3752900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10591e+03 1.22020e+04 2.21785e+01 4.13573e+01 -8.91121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44679e+04 -1.51698e+04 -1.23378e+05 3.02687e+04 -9.31097e+04 Temperature Pressure (bar) Constr. rmsd 2.96455e+02 -1.86549e+01 1.78099e-04 DD step 187649999 load imb.: force 20.7% Step Time Lambda 187650000 3753000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19988e+03 1.18519e+04 1.99164e+01 7.48554e+01 -8.87898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38116e+04 -1.50736e+04 -1.22528e+05 3.06262e+04 -9.19023e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 -1.19958e+01 2.07406e-04 DD step 187654999 load imb.: force 21.6% Step Time Lambda 187655000 3753100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86499e+03 1.19261e+04 1.63974e+01 5.43017e+01 -8.89735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41560e+04 -1.49750e+04 -1.23243e+05 3.02059e+04 -9.30368e+04 Temperature Pressure (bar) Constr. rmsd 2.95840e+02 2.57594e+01 1.91731e-04 DD step 187659999 load imb.: force 19.9% Step Time Lambda 187660000 3753200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18938e+03 1.19191e+04 1.50460e+01 7.12769e+01 -8.92575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47010e+04 -1.51065e+04 -1.23870e+05 3.06861e+04 -9.31841e+04 Temperature Pressure (bar) Constr. rmsd 3.00543e+02 -2.42663e+01 2.08948e-04 DD step 187664999 load imb.: force 21.6% Step Time Lambda 187665000 3753300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98272e+03 1.19133e+04 1.54079e+01 6.80986e+01 -8.92543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35316e+04 -1.49234e+04 -1.22730e+05 3.08207e+04 -9.19091e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 6.99233e+01 1.93501e-04 DD step 187669999 load imb.: force 20.5% Step Time Lambda 187670000 3753400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10416e+03 1.18825e+04 7.35245e+00 7.82554e+01 -8.91242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42884e+04 -1.50689e+04 -1.23409e+05 3.08651e+04 -9.25441e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 -2.24670e+01 2.13703e-04 DD step 187674999 load imb.: force 21.3% Step Time Lambda 187675000 3753500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05242e+03 1.20082e+04 1.65820e+01 5.44297e+01 -8.91367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39886e+04 -1.50137e+04 -1.23007e+05 3.03696e+04 -9.26378e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 -3.10467e+01 1.97359e-04 DD step 187679999 load imb.: force 24.1% Step Time Lambda 187680000 3753600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16780e+03 1.20486e+04 2.50481e+01 6.50006e+01 -8.91276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38957e+04 -1.50937e+04 -1.22811e+05 3.08559e+04 -9.19547e+04 Temperature Pressure (bar) Constr. rmsd 3.02206e+02 -1.55556e+01 1.95180e-04 DD step 187684999 load imb.: force 26.0% Step Time Lambda 187685000 3753700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09338e+03 1.19500e+04 2.39615e+01 6.07983e+01 -8.95718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36783e+04 -1.49907e+04 -1.23113e+05 3.04321e+04 -9.26805e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 2.93515e+01 1.98931e-04 DD step 187689999 load imb.: force 20.3% Step Time Lambda 187690000 3753800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10816e+03 1.19782e+04 4.37115e+00 5.02406e+01 -8.93355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38635e+04 -1.50507e+04 -1.23109e+05 3.06712e+04 -9.24376e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 4.42824e+01 2.06579e-04 DD step 187694999 load imb.: force 20.2% Step Time Lambda 187695000 3753900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24908e+03 1.17557e+04 1.35969e+01 5.84260e+01 -8.97560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36392e+04 -1.50890e+04 -1.23407e+05 3.06752e+04 -9.27322e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 -4.84482e+01 2.07785e-04 DD step 187699999 load imb.: force 21.7% Step Time Lambda 187700000 3754000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99835e+03 1.16873e+04 6.74714e+00 6.52555e+01 -8.90094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41234e+04 -1.49473e+04 -1.23322e+05 3.10281e+04 -9.22943e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 -7.58985e+00 2.08136e-04 DD step 187704999 load imb.: force 22.9% Step Time Lambda 187705000 3754100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10283e+03 1.19162e+04 1.21996e+01 6.58210e+01 -8.90654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38118e+04 -1.49422e+04 -1.22722e+05 3.10091e+04 -9.17133e+04 Temperature Pressure (bar) Constr. rmsd 3.03707e+02 -2.50960e+01 1.94662e-04 DD step 187709999 load imb.: force 21.2% Step Time Lambda 187710000 3754200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10751e+03 1.17385e+04 9.90627e+00 6.33603e+01 -8.94363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35667e+04 -1.49500e+04 -1.23034e+05 3.08603e+04 -9.21736e+04 Temperature Pressure (bar) Constr. rmsd 3.02249e+02 -8.10513e+01 1.95235e-04 DD step 187714999 load imb.: force 19.4% Step Time Lambda 187715000 3754300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05441e+03 1.17431e+04 2.98072e+01 4.38313e+01 -8.91112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35337e+04 -1.49492e+04 -1.22723e+05 3.03904e+04 -9.23326e+04 Temperature Pressure (bar) Constr. rmsd 2.97647e+02 -4.96257e+01 2.02387e-04 DD step 187719999 load imb.: force 22.6% Step Time Lambda 187720000 3754400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05819e+03 1.17616e+04 1.29511e+01 6.15154e+01 -8.89077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39812e+04 -1.49921e+04 -1.22987e+05 3.00462e+04 -9.29406e+04 Temperature Pressure (bar) Constr. rmsd 2.94276e+02 -3.26054e+01 1.95447e-04 DD step 187724999 load imb.: force 22.2% Step Time Lambda 187725000 3754500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15541e+03 1.17041e+04 1.72712e+01 7.08732e+01 -8.92978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36362e+04 -1.49023e+04 -1.22889e+05 3.01571e+04 -9.27316e+04 Temperature Pressure (bar) Constr. rmsd 2.95362e+02 -1.68416e+01 1.91054e-04 DD step 187729999 load imb.: force 22.8% Step Time Lambda 187730000 3754600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13988e+03 1.18526e+04 1.42144e+01 7.10443e+01 -8.90534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38408e+04 -1.50301e+04 -1.22847e+05 3.08693e+04 -9.19774e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 3.25314e+01 2.03741e-04 DD step 187734999 load imb.: force 23.9% Step Time Lambda 187735000 3754700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85513e+03 1.16998e+04 9.45139e+00 6.72748e+01 -8.88301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35112e+04 -1.49700e+04 -1.22680e+05 3.08455e+04 -9.18340e+04 Temperature Pressure (bar) Constr. rmsd 3.02104e+02 -4.66564e+00 1.88909e-04 DD step 187739999 load imb.: force 21.8% Step Time Lambda 187740000 3754800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05094e+03 1.16976e+04 2.14165e+01 6.88471e+01 -8.91168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36310e+04 -1.49606e+04 -1.22870e+05 3.06742e+04 -9.21954e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -8.74729e+01 1.99304e-04 DD step 187744999 load imb.: force 23.9% Step Time Lambda 187745000 3754900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20165e+03 1.18634e+04 1.32268e+01 6.59541e+01 -8.99774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41844e+04 -1.50619e+04 -1.24079e+05 3.07478e+04 -9.33316e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 2.74712e+01 2.07914e-04 DD step 187749999 load imb.: force 20.9% Step Time Lambda 187750000 3755000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07114e+03 1.21960e+04 2.09932e+01 5.07577e+01 -8.90990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43993e+04 -1.51405e+04 -1.23300e+05 3.07989e+04 -9.25011e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -6.16198e+01 1.92342e-04 DD step 187754999 load imb.: force 20.7% Step Time Lambda 187755000 3755100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16366e+03 1.20907e+04 3.24456e+01 4.83771e+01 -8.94004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38367e+04 -1.50647e+04 -1.22967e+05 3.10765e+04 -9.18902e+04 Temperature Pressure (bar) Constr. rmsd 3.04367e+02 -1.04370e+02 2.05104e-04 DD step 187759999 load imb.: force 22.3% Step Time Lambda 187760000 3755200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88446e+03 1.16755e+04 1.89251e+01 7.15857e+01 -8.87973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36211e+04 -1.47673e+04 -1.22535e+05 3.06286e+04 -9.19066e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 9.30544e+01 2.02582e-04 DD step 187764999 load imb.: force 20.4% Step Time Lambda 187765000 3755300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05665e+03 1.20711e+04 1.16340e+01 7.76257e+01 -8.94106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42116e+04 -1.50632e+04 -1.23468e+05 3.05385e+04 -9.29299e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 3.93975e+01 1.95218e-04 DD step 187769999 load imb.: force 25.5% Step Time Lambda 187770000 3755400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94623e+03 1.17801e+04 1.46401e+01 5.07952e+01 -8.93972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34978e+04 -1.48134e+04 -1.22917e+05 3.05760e+04 -9.23406e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 2.90532e+01 2.01214e-04 DD step 187774999 load imb.: force 20.3% Step Time Lambda 187775000 3755500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12891e+03 1.19948e+04 4.04713e+01 6.93813e+01 -8.92750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38965e+04 -1.51319e+04 -1.23070e+05 3.04658e+04 -9.26041e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -1.67955e+01 1.90938e-04 DD step 187779999 load imb.: force 22.5% Step Time Lambda 187780000 3755600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95976e+03 1.21000e+04 9.23702e+00 6.96348e+01 -8.94006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46935e+04 -1.52241e+04 -1.24180e+05 3.03279e+04 -9.38517e+04 Temperature Pressure (bar) Constr. rmsd 2.97035e+02 -1.10665e+02 1.99497e-04 DD step 187784999 load imb.: force 20.3% Step Time Lambda 187785000 3755700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10531e+03 1.19760e+04 1.85214e+01 4.42465e+01 -8.87485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40820e+04 -1.50093e+04 -1.22696e+05 3.06498e+04 -9.20460e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 1.51568e+01 1.96361e-04 DD step 187789999 load imb.: force 22.8% Step Time Lambda 187790000 3755800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28534e+03 1.21401e+04 2.72403e+01 5.55835e+01 -8.90675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43775e+04 -1.51999e+04 -1.23137e+05 3.10692e+04 -9.20676e+04 Temperature Pressure (bar) Constr. rmsd 3.04295e+02 4.00193e+00 1.97901e-04 DD step 187794999 load imb.: force 24.3% Step Time Lambda 187795000 3755900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99939e+03 1.18997e+04 5.68293e+00 5.82356e+01 -8.94311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39285e+04 -1.49751e+04 -1.23372e+05 3.09810e+04 -9.23906e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 4.02138e+00 1.98006e-04 DD step 187799999 load imb.: force 21.5% Step Time Lambda 187800000 3756000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02191e+03 1.18094e+04 1.91359e+01 4.69092e+01 -8.95070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37261e+04 -1.49206e+04 -1.23256e+05 3.03910e+04 -9.28653e+04 Temperature Pressure (bar) Constr. rmsd 2.97652e+02 -3.02761e+01 1.89601e-04 DD step 187804999 load imb.: force 21.8% Step Time Lambda 187805000 3756100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10340e+03 1.18005e+04 1.71481e+01 6.60428e+01 -8.87907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40200e+04 -1.49876e+04 -1.22811e+05 3.06773e+04 -9.21339e+04 Temperature Pressure (bar) Constr. rmsd 3.00457e+02 1.70880e+01 1.90470e-04 DD step 187809999 load imb.: force 22.8% Step Time Lambda 187810000 3756200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04666e+03 1.18105e+04 2.81580e+01 5.95807e+01 -8.96135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36337e+04 -1.50630e+04 -1.23365e+05 3.07121e+04 -9.26532e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 2.97591e+01 1.91287e-04 DD step 187814999 load imb.: force 22.5% Step Time Lambda 187815000 3756300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04996e+03 1.15796e+04 2.06094e+01 7.15747e+01 -8.94405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35854e+04 -1.49321e+04 -1.23236e+05 3.04382e+04 -9.27981e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 -2.53368e+01 1.92642e-04 DD step 187819999 load imb.: force 22.3% Step Time Lambda 187820000 3756400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89400e+03 1.18436e+04 2.52219e+01 7.12601e+01 -8.91902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38688e+04 -1.50883e+04 -1.23313e+05 3.09098e+04 -9.24034e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 -1.50342e+01 2.10462e-04 DD step 187824999 load imb.: force 24.9% Step Time Lambda 187825000 3756500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14394e+03 1.20067e+04 1.73918e+01 5.76877e+01 -8.99466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40180e+04 -1.50816e+04 -1.23821e+05 3.06268e+04 -9.31938e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 -4.74298e+01 1.94826e-04 DD step 187829999 load imb.: force 22.3% Step Time Lambda 187830000 3756600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96185e+03 1.20637e+04 2.42615e+01 5.59890e+01 -8.88150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40666e+04 -1.50607e+04 -1.22836e+05 3.03810e+04 -9.24555e+04 Temperature Pressure (bar) Constr. rmsd 2.97555e+02 5.98158e+01 2.01565e-04 DD step 187834999 load imb.: force 19.5% Step Time Lambda 187835000 3756700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01901e+03 1.20172e+04 1.43687e+01 6.55114e+01 -8.95959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36364e+04 -1.49543e+04 -1.23070e+05 3.08975e+04 -9.21730e+04 Temperature Pressure (bar) Constr. rmsd 3.02614e+02 -2.77320e+01 1.92490e-04 DD step 187839999 load imb.: force 22.4% Step Time Lambda 187840000 3756800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08473e+03 1.18351e+04 2.54280e+01 6.65240e+01 -8.90057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38593e+04 -1.50334e+04 -1.22887e+05 3.03747e+04 -9.25119e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 5.77927e+01 2.00844e-04 DD step 187844999 load imb.: force 21.1% Step Time Lambda 187845000 3756900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06221e+03 1.16581e+04 2.18205e+01 8.25459e+01 -8.96297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36600e+04 -1.49635e+04 -1.23428e+05 3.02133e+04 -9.32152e+04 Temperature Pressure (bar) Constr. rmsd 2.95912e+02 -5.81847e+01 1.92085e-04 DD step 187849999 load imb.: force 21.7% Step Time Lambda 187850000 3757000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14070e+03 1.18387e+04 1.42487e+01 6.83887e+01 -8.99609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34636e+04 -1.49425e+04 -1.23305e+05 3.04356e+04 -9.28694e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 8.28263e+01 1.99141e-04 DD step 187854999 load imb.: force 21.8% Step Time Lambda 187855000 3757100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99345e+03 1.18524e+04 8.53061e+00 7.60048e+01 -8.95030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40593e+04 -1.51272e+04 -1.23759e+05 3.07476e+04 -9.30115e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 8.13903e+01 1.91800e-04 DD step 187859999 load imb.: force 22.2% Step Time Lambda 187860000 3757200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12283e+03 1.18892e+04 3.46319e+01 5.98703e+01 -8.95347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38213e+04 -1.50779e+04 -1.23327e+05 3.06494e+04 -9.26779e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 3.97415e+01 1.91168e-04 DD step 187864999 load imb.: force 18.5% Step Time Lambda 187865000 3757300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10488e+03 1.19812e+04 1.85636e+01 5.98571e+01 -8.95191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46978e+04 -1.51435e+04 -1.24196e+05 3.06273e+04 -9.35686e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 2.65121e+01 1.98611e-04 DD step 187869999 load imb.: force 19.6% Step Time Lambda 187870000 3757400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31765e+03 1.18185e+04 1.32410e+01 6.15070e+01 -8.98509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39635e+04 -1.50890e+04 -1.23692e+05 3.03209e+04 -9.33715e+04 Temperature Pressure (bar) Constr. rmsd 2.96967e+02 9.08255e+01 2.08439e-04 DD step 187874999 load imb.: force 20.8% Step Time Lambda 187875000 3757500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00434e+03 1.18575e+04 1.72901e+01 7.17228e+01 -8.85049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42681e+04 -1.51270e+04 -1.22949e+05 3.07126e+04 -9.22365e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 -3.13937e+01 1.93345e-04 DD step 187879999 load imb.: force 21.8% Step Time Lambda 187880000 3757600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.18105e+04 9.63925e+00 5.41504e+01 -8.93865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48114e+04 -1.49734e+04 -1.24227e+05 3.06615e+04 -9.35650e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 1.09388e+02 2.06774e-04 DD step 187884999 load imb.: force 20.8% Step Time Lambda 187885000 3757700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18008e+03 1.21476e+04 1.44384e+01 4.06383e+01 -8.92045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41986e+04 -1.51704e+04 -1.23191e+05 3.05602e+04 -9.26306e+04 Temperature Pressure (bar) Constr. rmsd 2.99310e+02 2.18804e+01 2.03468e-04 DD step 187889999 load imb.: force 23.7% Step Time Lambda 187890000 3757800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21298e+03 1.19617e+04 1.14876e+01 6.10103e+01 -8.95637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44055e+04 -1.50614e+04 -1.23783e+05 3.09787e+04 -9.28047e+04 Temperature Pressure (bar) Constr. rmsd 3.03409e+02 4.94889e+01 2.01296e-04 DD step 187894999 load imb.: force 20.3% Step Time Lambda 187895000 3757900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02740e+03 1.18707e+04 1.30752e+01 4.77533e+01 -8.92406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40973e+04 -1.49540e+04 -1.23333e+05 3.04913e+04 -9.28417e+04 Temperature Pressure (bar) Constr. rmsd 2.98635e+02 3.09669e+01 2.07528e-04 DD step 187899999 load imb.: force 27.4% Step Time Lambda 187900000 3758000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04986e+03 1.16710e+04 1.19037e+01 5.42747e+01 -8.92215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37861e+04 -1.49360e+04 -1.23157e+05 3.05833e+04 -9.25732e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 -9.01384e+01 1.96938e-04 DD step 187904999 load imb.: force 20.6% Step Time Lambda 187905000 3758100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97962e+03 1.18860e+04 1.05233e+01 7.20590e+01 -8.93126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41299e+04 -1.50467e+04 -1.23541e+05 3.07625e+04 -9.27785e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 -3.10688e+01 2.04159e-04 DD step 187909999 load imb.: force 20.0% Step Time Lambda 187910000 3758200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17465e+03 1.20643e+04 1.20565e+01 5.52635e+01 -8.89562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42849e+04 -1.51589e+04 -1.23094e+05 3.06512e+04 -9.24425e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 4.11876e+01 2.00758e-04 DD step 187914999 load imb.: force 19.9% Step Time Lambda 187915000 3758300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08274e+03 1.19876e+04 1.52084e+01 5.35283e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46813e+04 -1.50810e+04 -1.24012e+05 3.06274e+04 -9.33849e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 -5.83460e+00 2.02974e-04 DD step 187919999 load imb.: force 19.5% Step Time Lambda 187920000 3758400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05296e+03 1.17207e+04 1.92665e+01 5.73436e+01 -8.95461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37477e+04 -1.50304e+04 -1.23474e+05 3.04050e+04 -9.30689e+04 Temperature Pressure (bar) Constr. rmsd 2.97790e+02 -6.02224e+01 1.94531e-04 DD step 187924999 load imb.: force 17.4% Step Time Lambda 187925000 3758500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10450e+03 1.18178e+04 2.54884e+01 3.93879e+01 -8.92305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44663e+04 -1.50645e+04 -1.23774e+05 3.05395e+04 -9.32346e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 3.27659e+01 1.98706e-04 DD step 187929999 load imb.: force 22.1% Step Time Lambda 187930000 3758600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14147e+03 1.18297e+04 2.35410e+01 8.26073e+01 -8.95235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34236e+04 -1.50086e+04 -1.22878e+05 3.09271e+04 -9.19513e+04 Temperature Pressure (bar) Constr. rmsd 3.02904e+02 -4.66441e+01 2.02560e-04 DD step 187934999 load imb.: force 21.6% Step Time Lambda 187935000 3758700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83250e+03 1.20912e+04 2.70169e+01 3.51895e+01 -8.93226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44593e+04 -1.51473e+04 -1.23943e+05 3.09529e+04 -9.29903e+04 Temperature Pressure (bar) Constr. rmsd 3.03156e+02 2.75930e+01 2.00723e-04 DD step 187939999 load imb.: force 20.0% Step Time Lambda 187940000 3758800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94989e+03 1.20142e+04 1.97831e+01 6.91071e+01 -8.94098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37471e+04 -1.50995e+04 -1.23203e+05 3.04488e+04 -9.27546e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 -1.99480e+01 2.00082e-04 DD step 187944999 load imb.: force 21.8% Step Time Lambda 187945000 3758900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08028e+03 1.19079e+04 1.16076e+01 6.80455e+01 -8.92190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42257e+04 -1.51679e+04 -1.23545e+05 3.00887e+04 -9.34561e+04 Temperature Pressure (bar) Constr. rmsd 2.94692e+02 -7.85888e+01 1.93211e-04 DD step 187949999 load imb.: force 23.7% Step Time Lambda 187950000 3759000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03310e+03 1.18056e+04 2.08049e+01 6.58746e+01 -8.95140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34411e+04 -1.50662e+04 -1.23096e+05 3.09272e+04 -9.21686e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 -3.63218e+01 1.95443e-04 DD step 187954999 load imb.: force 23.1% Step Time Lambda 187955000 3759100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97071e+03 1.18311e+04 2.80048e+01 5.03397e+01 -8.94203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32527e+04 -1.49861e+04 -1.22779e+05 3.06447e+04 -9.21343e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 5.97037e+01 2.03703e-04 DD step 187959999 load imb.: force 24.9% Step Time Lambda 187960000 3759200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03116e+03 1.18127e+04 2.48836e+01 4.86099e+01 -8.92255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39907e+04 -1.51242e+04 -1.23423e+05 3.05077e+04 -9.29154e+04 Temperature Pressure (bar) Constr. rmsd 2.98796e+02 1.04958e+02 1.93436e-04 DD step 187964999 load imb.: force 21.2% Step Time Lambda 187965000 3759300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92643e+03 1.18545e+04 2.05707e+01 6.47567e+01 -8.92787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42706e+04 -1.51590e+04 -1.23842e+05 3.05524e+04 -9.32897e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 8.83702e+01 1.95891e-04 Writing checkpoint, step 187968090 at Wed Apr 8 00:52:38 2015 DD step 187969999 load imb.: force 20.0% Step Time Lambda 187970000 3759400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02350e+03 1.20433e+04 2.98386e+01 4.91839e+01 -8.94449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39827e+04 -1.50541e+04 -1.23336e+05 3.04025e+04 -9.29335e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 3.45215e+00 1.93806e-04 DD step 187974999 load imb.: force 23.3% Step Time Lambda 187975000 3759500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88195e+03 1.19763e+04 1.37557e+01 5.11785e+01 -8.91147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36325e+04 -1.50587e+04 -1.22883e+05 3.05304e+04 -9.23524e+04 Temperature Pressure (bar) Constr. rmsd 2.99018e+02 -1.03062e+02 1.83028e-04 DD step 187979999 load imb.: force 21.7% Step Time Lambda 187980000 3759600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97219e+03 1.18663e+04 2.64593e+01 7.07879e+01 -8.91761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38984e+04 -1.49951e+04 -1.23134e+05 3.09778e+04 -9.21561e+04 Temperature Pressure (bar) Constr. rmsd 3.03400e+02 -6.31149e+01 2.02171e-04 DD step 187984999 load imb.: force 20.4% Step Time Lambda 187985000 3759700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08958e+03 1.18374e+04 1.59090e+01 6.43978e+01 -8.93852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36609e+04 -1.49190e+04 -1.22958e+05 3.05557e+04 -9.24021e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 2.13198e+01 1.93676e-04 DD step 187989999 load imb.: force 19.3% Step Time Lambda 187990000 3759800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86186e+03 1.18679e+04 1.64773e+01 5.68920e+01 -8.89419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40609e+04 -1.49632e+04 -1.23163e+05 3.07468e+04 -9.24160e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 -1.91083e+01 2.05333e-04 DD step 187994999 load imb.: force 21.2% Step Time Lambda 187995000 3759900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10141e+03 1.19466e+04 6.43249e+00 5.65345e+01 -8.93717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41415e+04 -1.50028e+04 -1.23405e+05 3.06335e+04 -9.27715e+04 Temperature Pressure (bar) Constr. rmsd 3.00027e+02 -1.84792e+01 1.87523e-04 DD step 187999999 load imb.: force 23.5% Step Time Lambda 188000000 3760000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14089e+03 1.19681e+04 1.46695e+01 5.34614e+01 -8.87620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43161e+04 -1.52064e+04 -1.23107e+05 3.03738e+04 -9.27335e+04 Temperature Pressure (bar) Constr. rmsd 2.97484e+02 -5.22402e+01 1.93188e-04 DD step 188004999 load imb.: force 24.5% Step Time Lambda 188005000 3760100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17482e+03 1.20754e+04 1.76481e+01 5.54087e+01 -8.93396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44902e+04 -1.51465e+04 -1.23653e+05 3.05545e+04 -9.30985e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 2.08522e+01 1.91204e-04 DD step 188009999 load imb.: force 22.2% Step Time Lambda 188010000 3760200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01014e+03 1.19657e+04 2.34326e+01 4.77891e+01 -8.88505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42021e+04 -1.50615e+04 -1.23067e+05 3.09338e+04 -9.21333e+04 Temperature Pressure (bar) Constr. rmsd 3.02969e+02 6.45172e+01 1.97170e-04 DD step 188014999 load imb.: force 23.1% Step Time Lambda 188015000 3760300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13327e+03 1.20235e+04 8.37393e+00 5.79468e+01 -8.93311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37106e+04 -1.51369e+04 -1.22956e+05 3.04958e+04 -9.24598e+04 Temperature Pressure (bar) Constr. rmsd 2.98679e+02 5.01534e+00 1.97613e-04 DD step 188019999 load imb.: force 20.5% Step Time Lambda 188020000 3760400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09580e+03 1.17714e+04 3.49734e+01 7.24902e+01 -8.92376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35020e+04 -1.49869e+04 -1.22752e+05 3.11374e+04 -9.16145e+04 Temperature Pressure (bar) Constr. rmsd 3.04963e+02 -1.82980e+00 1.95186e-04 DD step 188024999 load imb.: force 21.2% Step Time Lambda 188025000 3760500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04198e+03 1.19957e+04 2.30872e+01 6.22251e+01 -8.85868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40738e+04 -1.51682e+04 -1.22706e+05 3.10800e+04 -9.16258e+04 Temperature Pressure (bar) Constr. rmsd 3.04401e+02 -7.29226e+01 1.86027e-04 DD step 188029999 load imb.: force 20.1% Step Time Lambda 188030000 3760600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02146e+03 1.18313e+04 2.02756e+01 5.39247e+01 -8.94359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35185e+04 -1.49036e+04 -1.22931e+05 3.02202e+04 -9.27109e+04 Temperature Pressure (bar) Constr. rmsd 2.95980e+02 -6.80350e+01 1.92204e-04 DD step 188034999 load imb.: force 21.3% Step Time Lambda 188035000 3760700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25046e+03 1.17085e+04 1.31906e+01 5.41183e+01 -8.95527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41461e+04 -1.50114e+04 -1.23684e+05 3.03125e+04 -9.33713e+04 Temperature Pressure (bar) Constr. rmsd 2.96884e+02 3.55515e+01 1.97237e-04 DD step 188039999 load imb.: force 20.9% Step Time Lambda 188040000 3760800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01889e+03 1.19139e+04 1.82144e+01 4.71257e+01 -8.92713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.50711e+04 -1.23706e+05 3.05822e+04 -9.31238e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -4.35874e+01 1.82986e-04 DD step 188044999 load imb.: force 26.1% Step Time Lambda 188045000 3760900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13209e+03 1.19899e+04 1.07749e+01 6.81644e+01 -8.97071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38550e+04 -1.51378e+04 -1.23499e+05 3.05816e+04 -9.29174e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 1.53338e+01 1.93786e-04 DD step 188049999 load imb.: force 21.7% Step Time Lambda 188050000 3761000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00176e+03 1.19285e+04 1.09342e+01 5.27357e+01 -8.89504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46682e+04 -1.50674e+04 -1.23692e+05 3.05809e+04 -9.31112e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 -1.07135e+01 2.00946e-04 DD step 188054999 load imb.: force 19.5% Step Time Lambda 188055000 3761100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90782e+03 1.19217e+04 1.49817e+01 5.81548e+01 -8.96852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39458e+04 -1.50358e+04 -1.23764e+05 3.04639e+04 -9.33001e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 4.00804e+01 1.92031e-04 DD step 188059999 load imb.: force 20.1% Step Time Lambda 188060000 3761200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11743e+03 1.19598e+04 1.99122e+01 5.41591e+01 -8.92194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40708e+04 -1.50335e+04 -1.23172e+05 3.05896e+04 -9.25828e+04 Temperature Pressure (bar) Constr. rmsd 2.99598e+02 9.64960e+01 2.05745e-04 DD step 188064999 load imb.: force 20.8% Step Time Lambda 188065000 3761300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22017e+03 1.19567e+04 1.89445e+01 7.38923e+01 -8.96414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42473e+04 -1.50884e+04 -1.23707e+05 3.04556e+04 -9.32518e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 -9.32707e+00 1.96940e-04 DD step 188069999 load imb.: force 28.4% Step Time Lambda 188070000 3761400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09838e+03 1.16979e+04 1.88315e+01 5.39930e+01 -8.98530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38910e+04 -1.49569e+04 -1.23832e+05 3.08014e+04 -9.30304e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 2.18442e+01 1.88979e-04 DD step 188074999 load imb.: force 24.7% Step Time Lambda 188075000 3761500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00527e+03 1.19039e+04 1.00968e+01 5.64393e+01 -8.92119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40605e+04 -1.49692e+04 -1.23266e+05 3.01986e+04 -9.30673e+04 Temperature Pressure (bar) Constr. rmsd 2.95768e+02 -3.59963e+01 1.95134e-04 DD step 188079999 load imb.: force 23.9% Step Time Lambda 188080000 3761600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04723e+03 1.19568e+04 8.04425e+00 6.86712e+01 -8.90011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39091e+04 -1.50339e+04 -1.22863e+05 3.06368e+04 -9.22265e+04 Temperature Pressure (bar) Constr. rmsd 3.00060e+02 2.29628e+01 2.04135e-04 DD step 188084999 load imb.: force 22.3% Step Time Lambda 188085000 3761700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86902e+03 1.17490e+04 1.39140e+01 4.78503e+01 -8.91221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37123e+04 -1.49071e+04 -1.23062e+05 3.03445e+04 -9.27172e+04 Temperature Pressure (bar) Constr. rmsd 2.97197e+02 2.98337e+01 2.03651e-04 DD step 188089999 load imb.: force 20.6% Step Time Lambda 188090000 3761800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00672e+03 1.19239e+04 2.37837e+01 5.93772e+01 -8.95537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34397e+04 -1.50017e+04 -1.22981e+05 2.98230e+04 -9.31584e+04 Temperature Pressure (bar) Constr. rmsd 2.92089e+02 -9.44688e+01 1.92951e-04 DD step 188094999 load imb.: force 21.2% Step Time Lambda 188095000 3761900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10765e+03 1.17796e+04 1.19921e+01 3.44419e+01 -8.95246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35497e+04 -1.49674e+04 -1.23108e+05 3.03712e+04 -9.27368e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 -2.15229e+01 1.92014e-04 DD step 188099999 load imb.: force 21.4% Step Time Lambda 188100000 3762000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15226e+03 1.17471e+04 6.62138e+00 6.06096e+01 -8.92563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34989e+04 -1.50032e+04 -1.22792e+05 3.03714e+04 -9.24203e+04 Temperature Pressure (bar) Constr. rmsd 2.97461e+02 5.53372e+01 1.95906e-04 DD step 188104999 load imb.: force 22.9% Step Time Lambda 188105000 3762100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96833e+03 1.17827e+04 1.31969e+01 7.04184e+01 -8.89822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36742e+04 -1.49585e+04 -1.22780e+05 3.02762e+04 -9.25040e+04 Temperature Pressure (bar) Constr. rmsd 2.96529e+02 5.52612e+01 1.93537e-04 DD step 188109999 load imb.: force 18.7% Step Time Lambda 188110000 3762200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91794e+03 1.19327e+04 1.51664e+01 5.22060e+01 -8.92286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40857e+04 -1.49869e+04 -1.23383e+05 3.07786e+04 -9.26045e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 -2.39119e+01 1.90027e-04 DD step 188114999 load imb.: force 18.9% Step Time Lambda 188115000 3762300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98535e+03 1.18512e+04 1.78068e+01 5.59694e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39078e+04 -1.49442e+04 -1.23492e+05 3.11907e+04 -9.23011e+04 Temperature Pressure (bar) Constr. rmsd 3.05486e+02 -1.04895e+01 1.96694e-04 DD step 188119999 load imb.: force 21.1% Step Time Lambda 188120000 3762400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90076e+03 1.19194e+04 6.45698e+00 7.09426e+01 -8.89063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33959e+04 -1.49279e+04 -1.22333e+05 3.04916e+04 -9.18410e+04 Temperature Pressure (bar) Constr. rmsd 2.98638e+02 -7.73095e+01 1.94662e-04 DD step 188124999 load imb.: force 23.0% Step Time Lambda 188125000 3762500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24356e+03 1.20627e+04 1.81239e+01 6.08321e+01 -8.95184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36534e+04 -1.50506e+04 -1.22837e+05 3.05535e+04 -9.22837e+04 Temperature Pressure (bar) Constr. rmsd 2.99244e+02 8.37490e+00 2.05844e-04 DD step 188129999 load imb.: force 19.1% Step Time Lambda 188130000 3762600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98681e+03 1.19508e+04 1.84187e+01 9.24013e+01 -8.90157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42283e+04 -1.50462e+04 -1.23242e+05 3.07585e+04 -9.24833e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 6.83285e+01 1.94851e-04 DD step 188134999 load imb.: force 21.2% Step Time Lambda 188135000 3762700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06361e+03 1.17559e+04 1.74971e+01 5.52517e+01 -8.94009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34337e+04 -1.49847e+04 -1.22927e+05 3.09853e+04 -9.19416e+04 Temperature Pressure (bar) Constr. rmsd 3.03474e+02 2.06382e+01 1.96180e-04 DD step 188139999 load imb.: force 18.6% Step Time Lambda 188140000 3762800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94839e+03 1.17979e+04 2.22359e+01 4.79346e+01 -8.91090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38419e+04 -1.49079e+04 -1.23042e+05 3.04743e+04 -9.25681e+04 Temperature Pressure (bar) Constr. rmsd 2.98469e+02 -4.78103e+01 2.03037e-04 DD step 188144999 load imb.: force 26.6% Step Time Lambda 188145000 3762900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94804e+03 1.18805e+04 9.39232e+00 5.46054e+01 -8.98303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40317e+04 -1.50089e+04 -1.23978e+05 3.06597e+04 -9.33187e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 4.15816e+01 1.98004e-04 DD step 188149999 load imb.: force 22.2% Step Time Lambda 188150000 3763000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12590e+03 1.19403e+04 1.92942e+01 6.90252e+01 -8.98063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37320e+04 -1.51223e+04 -1.23506e+05 3.04488e+04 -9.30572e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 -6.82481e+01 1.94067e-04 DD step 188154999 load imb.: force 20.7% Step Time Lambda 188155000 3763100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94972e+03 1.19052e+04 2.06704e+01 8.33882e+01 -8.93885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40330e+04 -1.49942e+04 -1.23457e+05 3.07189e+04 -9.27378e+04 Temperature Pressure (bar) Constr. rmsd 3.00864e+02 -3.40171e+01 1.92796e-04 DD step 188159999 load imb.: force 23.0% Step Time Lambda 188160000 3763200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11116e+03 1.18358e+04 1.91905e+01 5.07549e+01 -8.91698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39216e+04 -1.51111e+04 -1.23185e+05 3.07822e+04 -9.24033e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 2.02683e+01 2.03910e-04 DD step 188164999 load imb.: force 22.9% Step Time Lambda 188165000 3763300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05340e+03 1.19493e+04 2.15811e+01 6.25486e+01 -8.88566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37913e+04 -1.49931e+04 -1.22554e+05 3.07490e+04 -9.18052e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 -2.13270e+01 1.94903e-04 DD step 188169999 load imb.: force 20.4% Step Time Lambda 188170000 3763400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95314e+03 1.19416e+04 1.56148e+01 8.23901e+01 -8.88840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37532e+04 -1.48040e+04 -1.22448e+05 3.12050e+04 -9.12435e+04 Temperature Pressure (bar) Constr. rmsd 3.05625e+02 -5.04661e+01 1.96834e-04 DD step 188174999 load imb.: force 21.7% Step Time Lambda 188175000 3763500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00638e+03 1.20449e+04 1.07544e+01 7.02732e+01 -8.92982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41945e+04 -1.49964e+04 -1.23357e+05 3.03656e+04 -9.29912e+04 Temperature Pressure (bar) Constr. rmsd 2.97404e+02 -1.06231e+02 2.06539e-04 DD step 188179999 load imb.: force 22.1% Step Time Lambda 188180000 3763600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87182e+03 1.19627e+04 2.97560e+01 5.58416e+01 -8.90123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39321e+04 -1.49907e+04 -1.23015e+05 3.09224e+04 -9.20927e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 -2.67953e+01 2.05844e-04 DD step 188184999 load imb.: force 23.3% Step Time Lambda 188185000 3763700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91382e+03 1.18100e+04 1.91952e+01 5.29256e+01 -8.93795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35922e+04 -1.48954e+04 -1.23071e+05 3.06186e+04 -9.24526e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -2.28054e+01 1.84804e-04 DD step 188189999 load imb.: force 20.3% Step Time Lambda 188190000 3763800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95548e+03 1.20253e+04 1.08348e+01 6.25809e+01 -8.90108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44039e+04 -1.49733e+04 -1.23334e+05 3.01782e+04 -9.31556e+04 Temperature Pressure (bar) Constr. rmsd 2.95569e+02 -8.59149e+00 1.92616e-04 DD step 188194999 load imb.: force 21.8% Step Time Lambda 188195000 3763900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08584e+03 1.19756e+04 1.45262e+01 4.44605e+01 -8.90809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43742e+04 -1.49578e+04 -1.23293e+05 3.06645e+04 -9.26281e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 2.78250e+01 1.96907e-04 DD step 188199999 load imb.: force 21.4% Step Time Lambda 188200000 3764000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18522e+03 1.15457e+04 1.80245e+01 6.33811e+01 -8.89009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37176e+04 -1.50406e+04 -1.22847e+05 3.03795e+04 -9.24672e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 -1.89852e+01 1.97137e-04 DD step 188204999 load imb.: force 20.8% Step Time Lambda 188205000 3764100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79378e+03 1.18798e+04 1.51763e+01 5.90497e+01 -8.89298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41480e+04 -1.49357e+04 -1.23266e+05 3.04944e+04 -9.27713e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -2.24208e+01 2.00448e-04 DD step 188209999 load imb.: force 20.7% Step Time Lambda 188210000 3764200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02498e+03 1.18745e+04 1.68754e+01 5.05740e+01 -8.94989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42348e+04 -1.50216e+04 -1.23788e+05 3.04241e+04 -9.33642e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 7.00534e+01 2.04425e-04 DD step 188214999 load imb.: force 22.8% Step Time Lambda 188215000 3764300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99392e+03 1.17651e+04 3.43786e+01 6.01318e+01 -8.97116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39382e+04 -1.49099e+04 -1.23706e+05 3.11422e+04 -9.25640e+04 Temperature Pressure (bar) Constr. rmsd 3.05010e+02 1.20975e+02 1.98254e-04 DD step 188219999 load imb.: force 19.6% Step Time Lambda 188220000 3764400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98165e+03 1.19206e+04 1.50801e+01 6.88253e+01 -8.86985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35397e+04 -1.49323e+04 -1.22184e+05 3.07520e+04 -9.14324e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 5.18311e+01 2.04048e-04 DD step 188224999 load imb.: force 20.9% Step Time Lambda 188225000 3764500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94294e+03 1.18514e+04 2.08833e+01 8.00328e+01 -8.89030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39330e+04 -1.49530e+04 -1.22894e+05 3.02947e+04 -9.25990e+04 Temperature Pressure (bar) Constr. rmsd 2.96709e+02 2.42488e+00 1.96379e-04 DD step 188229999 load imb.: force 19.8% Step Time Lambda 188230000 3764600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03332e+03 1.20066e+04 2.67027e+01 5.62246e+01 -8.92662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40132e+04 -1.50785e+04 -1.23235e+05 3.06809e+04 -9.25542e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -7.91905e+00 1.94752e-04 DD step 188234999 load imb.: force 22.5% Step Time Lambda 188235000 3764700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12404e+03 1.21632e+04 2.16443e+01 6.04131e+01 -8.93811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46796e+04 -1.52489e+04 -1.23940e+05 3.08658e+04 -9.30744e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 -7.04282e+01 2.03302e-04 DD step 188239999 load imb.: force 20.1% Step Time Lambda 188240000 3764800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84125e+03 1.18573e+04 2.40918e+01 8.08137e+01 -8.91555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38504e+04 -1.49465e+04 -1.23149e+05 3.04650e+04 -9.26838e+04 Temperature Pressure (bar) Constr. rmsd 2.98377e+02 -4.93267e+01 2.01269e-04 DD step 188244999 load imb.: force 23.2% Step Time Lambda 188245000 3764900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93310e+03 1.19197e+04 1.19634e+01 5.35868e+01 -8.88881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36494e+04 -1.48969e+04 -1.22516e+05 3.05204e+04 -9.19956e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 -5.20502e+01 1.96603e-04 DD step 188249999 load imb.: force 18.9% Step Time Lambda 188250000 3765000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15384e+03 1.21594e+04 1.24796e+01 3.43593e+01 -8.93263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41240e+04 -1.51665e+04 -1.23257e+05 3.11871e+04 -9.20696e+04 Temperature Pressure (bar) Constr. rmsd 3.05450e+02 -6.40811e+01 2.11929e-04 DD step 188254999 load imb.: force 21.7% Step Time Lambda 188255000 3765100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04413e+03 1.18428e+04 9.86547e+00 5.74383e+01 -8.97264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37221e+04 -1.49758e+04 -1.23470e+05 3.03102e+04 -9.31599e+04 Temperature Pressure (bar) Constr. rmsd 2.96861e+02 -1.03248e+02 1.82420e-04 DD step 188259999 load imb.: force 20.8% Step Time Lambda 188260000 3765200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07103e+03 1.18536e+04 1.63609e+01 4.67741e+01 -8.95491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38363e+04 -1.49364e+04 -1.23334e+05 3.07673e+04 -9.25666e+04 Temperature Pressure (bar) Constr. rmsd 3.01339e+02 2.14428e+01 2.09972e-04 DD step 188264999 load imb.: force 22.8% Step Time Lambda 188265000 3765300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01798e+03 1.19416e+04 1.30135e+01 6.38857e+01 -8.95638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43262e+04 -1.50387e+04 -1.23892e+05 2.99593e+04 -9.39330e+04 Temperature Pressure (bar) Constr. rmsd 2.93425e+02 3.40380e+01 1.92947e-04 DD step 188269999 load imb.: force 21.7% Step Time Lambda 188270000 3765400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07749e+03 1.18664e+04 1.41377e+01 6.20628e+01 -8.89494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38733e+04 -1.50048e+04 -1.22807e+05 3.08634e+04 -9.19439e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 5.27168e+01 1.98526e-04 DD step 188274999 load imb.: force 21.7% Step Time Lambda 188275000 3765500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00561e+03 1.20785e+04 7.89412e+00 4.67375e+01 -8.86270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42149e+04 -1.50863e+04 -1.22789e+05 3.07853e+04 -9.20041e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 2.78603e+01 2.01843e-04 DD step 188279999 load imb.: force 24.4% Step Time Lambda 188280000 3765600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14504e+03 1.19322e+04 1.91848e+01 6.38464e+01 -8.91452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42905e+04 -1.49983e+04 -1.23274e+05 3.05128e+04 -9.27610e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 2.21935e+01 1.92001e-04 DD step 188284999 load imb.: force 25.3% Step Time Lambda 188285000 3765700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99675e+03 1.17952e+04 1.98917e+01 6.84877e+01 -8.88037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41927e+04 -1.49679e+04 -1.23084e+05 3.09806e+04 -9.21033e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 1.33908e+01 1.96361e-04 DD step 188289999 load imb.: force 21.9% Step Time Lambda 188290000 3765800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95479e+03 1.19301e+04 1.50758e+01 6.40840e+01 -8.92775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43904e+04 -1.51078e+04 -1.23812e+05 3.07664e+04 -9.30452e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 3.46021e+00 1.96968e-04 DD step 188294999 load imb.: force 23.1% Step Time Lambda 188295000 3765900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12052e+03 1.20927e+04 1.54775e+01 4.28582e+01 -8.86685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40221e+04 -1.51903e+04 -1.22609e+05 3.09045e+04 -9.17048e+04 Temperature Pressure (bar) Constr. rmsd 3.02682e+02 5.03767e+01 2.13671e-04 DD step 188299999 load imb.: force 25.7% Step Time Lambda 188300000 3766000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03249e+03 1.18574e+04 1.75867e+01 6.64761e+01 -8.87502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.49947e+04 -1.23367e+05 3.06404e+04 -9.27270e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 7.39252e+01 2.14083e-04 DD step 188304999 load imb.: force 21.8% Step Time Lambda 188305000 3766100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11715e+03 1.19597e+04 8.51147e+00 5.14963e+01 -8.94997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35752e+04 -1.50903e+04 -1.23028e+05 3.05975e+04 -9.24308e+04 Temperature Pressure (bar) Constr. rmsd 2.99675e+02 -5.60486e+01 1.93227e-04 DD step 188309999 load imb.: force 21.8% Step Time Lambda 188310000 3766200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15933e+03 1.19109e+04 9.62340e+00 4.48153e+01 -8.92314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39282e+04 -1.50009e+04 -1.23036e+05 3.05446e+04 -9.24913e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -1.62765e+01 1.91643e-04 DD step 188314999 load imb.: force 19.6% Step Time Lambda 188315000 3766300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02965e+03 1.18963e+04 8.65445e+00 4.34086e+01 -8.87304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44024e+04 -1.50524e+04 -1.23207e+05 3.06168e+04 -9.25904e+04 Temperature Pressure (bar) Constr. rmsd 2.99864e+02 1.19184e+01 1.87879e-04 DD step 188319999 load imb.: force 22.3% Step Time Lambda 188320000 3766400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99627e+03 1.16584e+04 1.75930e+01 4.94258e+01 -8.96204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31936e+04 -1.48236e+04 -1.22916e+05 3.02230e+04 -9.26929e+04 Temperature Pressure (bar) Constr. rmsd 2.96007e+02 -1.05845e+02 2.08835e-04 DD step 188324999 load imb.: force 25.8% Step Time Lambda 188325000 3766500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20676e+03 1.19115e+04 1.14215e+01 4.86056e+01 -8.94515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.50386e+04 -1.23695e+05 3.04647e+04 -9.32308e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 2.83495e+01 1.95128e-04 DD step 188329999 load imb.: force 21.9% Step Time Lambda 188330000 3766600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94061e+03 1.18560e+04 9.55568e+00 5.28468e+01 -8.89635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38716e+04 -1.49734e+04 -1.22950e+05 3.06335e+04 -9.23160e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 -5.74186e+01 1.97307e-04 DD step 188334999 load imb.: force 18.9% Step Time Lambda 188335000 3766700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85798e+03 1.18853e+04 9.89914e+00 5.34058e+01 -8.95276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34868e+04 -1.50211e+04 -1.23229e+05 3.05579e+04 -9.26710e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -6.30375e+01 2.05261e-04 DD step 188339999 load imb.: force 24.0% Step Time Lambda 188340000 3766800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17990e+03 1.21186e+04 2.50923e+01 8.21021e+01 -8.96623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39994e+04 -1.51103e+04 -1.23366e+05 3.10808e+04 -9.22855e+04 Temperature Pressure (bar) Constr. rmsd 3.04409e+02 -1.62074e+01 1.91839e-04 DD step 188344999 load imb.: force 20.4% Step Time Lambda 188345000 3766900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91542e+03 1.19044e+04 2.76139e+01 5.91464e+01 -8.91291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42857e+04 -1.50680e+04 -1.23576e+05 3.07305e+04 -9.28457e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -4.61050e+01 1.93544e-04 DD step 188349999 load imb.: force 22.8% Step Time Lambda 188350000 3767000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05258e+03 1.20155e+04 1.87896e+01 5.67505e+01 -8.94464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37217e+04 -1.50146e+04 -1.23039e+05 3.06141e+04 -9.24250e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 3.17886e+01 1.84940e-04 DD step 188354999 load imb.: force 19.3% Step Time Lambda 188355000 3767100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04007e+03 1.18739e+04 1.57884e+01 5.30594e+01 -8.93572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35768e+04 -1.50163e+04 -1.22967e+05 3.03675e+04 -9.26000e+04 Temperature Pressure (bar) Constr. rmsd 2.97423e+02 -8.61080e-01 1.91949e-04 DD step 188359999 load imb.: force 20.6% Step Time Lambda 188360000 3767200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01355e+03 1.19791e+04 1.81424e+01 6.08516e+01 -8.92727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35785e+04 -1.50600e+04 -1.22840e+05 3.05352e+04 -9.23043e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -2.11043e+01 1.91654e-04 DD step 188364999 load imb.: force 21.5% Step Time Lambda 188365000 3767300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89159e+03 1.18020e+04 1.21724e+01 6.24456e+01 -8.91961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33694e+04 -1.48636e+04 -1.22661e+05 3.06426e+04 -9.20183e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 -3.29057e+01 1.86158e-04 DD step 188369999 load imb.: force 20.0% Step Time Lambda 188370000 3767400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10678e+03 1.18730e+04 1.37899e+01 5.59415e+01 -8.83628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42714e+04 -1.51538e+04 -1.22738e+05 3.08354e+04 -9.19030e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 9.31404e+01 2.03533e-04 DD step 188374999 load imb.: force 20.9% Step Time Lambda 188375000 3767500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27078e+03 1.21626e+04 1.97097e+01 5.98713e+01 -8.89693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44176e+04 -1.51440e+04 -1.23018e+05 3.03826e+04 -9.26353e+04 Temperature Pressure (bar) Constr. rmsd 2.97571e+02 -5.90653e+00 1.91415e-04 DD step 188379999 load imb.: force 24.1% Step Time Lambda 188380000 3767600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85330e+03 1.17463e+04 5.02248e+00 6.14929e+01 -8.88011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34595e+04 -1.48846e+04 -1.22479e+05 3.06523e+04 -9.18267e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 -1.50351e+02 1.87387e-04 DD step 188384999 load imb.: force 20.8% Step Time Lambda 188385000 3767700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12459e+03 1.20633e+04 2.14969e+01 7.53595e+01 -8.92137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48815e+04 -1.52965e+04 -1.24107e+05 3.07078e+04 -9.33993e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 4.59373e+01 2.02038e-04 DD step 188389999 load imb.: force 23.8% Step Time Lambda 188390000 3767800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91496e+03 1.19113e+04 1.74084e+01 8.60578e+01 -8.95023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39883e+04 -1.50708e+04 -1.23632e+05 3.05042e+04 -9.31275e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 -7.77413e+01 1.90285e-04 DD step 188394999 load imb.: force 23.1% Step Time Lambda 188395000 3767900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09378e+03 1.18023e+04 2.12619e+01 5.70574e+01 -8.94431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39657e+04 -1.49086e+04 -1.23343e+05 3.09241e+04 -9.24189e+04 Temperature Pressure (bar) Constr. rmsd 3.02874e+02 2.97818e+00 2.08544e-04 DD step 188399999 load imb.: force 21.8% Step Time Lambda 188400000 3768000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01692e+03 1.19856e+04 1.65683e+01 4.48792e+01 -8.91757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40802e+04 -1.50194e+04 -1.23211e+05 3.06095e+04 -9.26019e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 3.25750e+01 1.98281e-04 DD step 188404999 load imb.: force 23.7% Step Time Lambda 188405000 3768100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94346e+03 1.18549e+04 1.60917e+01 5.62922e+01 -8.95774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36826e+04 -1.50991e+04 -1.23488e+05 3.02889e+04 -9.31993e+04 Temperature Pressure (bar) Constr. rmsd 2.96653e+02 -5.75289e+01 1.92630e-04 DD step 188409999 load imb.: force 20.7% Step Time Lambda 188410000 3768200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12628e+03 1.17963e+04 1.14028e+01 6.82929e+01 -8.95757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35059e+04 -1.50672e+04 -1.23147e+05 3.08911e+04 -9.22554e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 -4.56304e+01 2.14008e-04 DD step 188414999 load imb.: force 22.3% Step Time Lambda 188415000 3768300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12553e+03 1.17924e+04 1.27863e+01 5.14924e+01 -8.94589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36927e+04 -1.49800e+04 -1.23149e+05 3.07687e+04 -9.23807e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 -7.46118e+01 2.05840e-04 DD step 188419999 load imb.: force 19.9% Step Time Lambda 188420000 3768400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83766e+03 1.18814e+04 6.78882e+00 5.64760e+01 -8.88995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35904e+04 -1.49454e+04 -1.22653e+05 3.06826e+04 -9.19705e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 5.19075e+01 2.08999e-04 DD step 188424999 load imb.: force 21.2% Step Time Lambda 188425000 3768500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12322e+03 1.20385e+04 2.04353e+01 5.68842e+01 -8.93482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43812e+04 -1.51161e+04 -1.23607e+05 3.07326e+04 -9.28740e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 2.52300e+01 1.88764e-04 Writing checkpoint, step 188426195 at Wed Apr 8 01:07:38 2015 DD step 188429999 load imb.: force 23.0% Step Time Lambda 188430000 3768600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17081e+03 1.19930e+04 1.95413e+01 5.30018e+01 -8.91157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42130e+04 -1.50716e+04 -1.23164e+05 3.09221e+04 -9.22418e+04 Temperature Pressure (bar) Constr. rmsd 3.02855e+02 -8.16816e+01 1.95461e-04 DD step 188434999 load imb.: force 22.5% Step Time Lambda 188435000 3768700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02307e+03 1.16992e+04 9.27419e+00 6.59354e+01 -8.96333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35602e+04 -1.50510e+04 -1.23447e+05 3.07029e+04 -9.27441e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -5.75272e+01 1.93627e-04 DD step 188439999 load imb.: force 18.2% Step Time Lambda 188440000 3768800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02982e+03 1.18953e+04 1.36646e+01 4.83348e+01 -8.94065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42815e+04 -1.51060e+04 -1.23807e+05 3.08112e+04 -9.29956e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 4.22744e+00 1.96893e-04 DD step 188444999 load imb.: force 21.8% Step Time Lambda 188445000 3768900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03583e+03 1.20355e+04 1.29540e+01 8.13849e+01 -8.92137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39663e+04 -1.50709e+04 -1.23085e+05 3.07043e+04 -9.23810e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 -9.98397e+01 2.00965e-04 DD step 188449999 load imb.: force 24.9% Step Time Lambda 188450000 3769000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04627e+03 1.15518e+04 2.19169e+01 6.42001e+01 -8.92913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35496e+04 -1.49638e+04 -1.23121e+05 3.01659e+04 -9.29547e+04 Temperature Pressure (bar) Constr. rmsd 2.95448e+02 -3.00611e+01 1.89601e-04 DD step 188454999 load imb.: force 24.0% Step Time Lambda 188455000 3769100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03664e+03 1.19062e+04 1.11570e+01 6.01800e+01 -8.91464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39689e+04 -1.49340e+04 -1.23035e+05 3.09010e+04 -9.21340e+04 Temperature Pressure (bar) Constr. rmsd 3.02648e+02 7.64313e-02 1.94479e-04 DD step 188459999 load imb.: force 22.7% Step Time Lambda 188460000 3769200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11037e+03 1.20676e+04 8.23752e+00 5.45330e+01 -8.93567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48469e+04 -1.52521e+04 -1.24215e+05 3.10346e+04 -9.31804e+04 Temperature Pressure (bar) Constr. rmsd 3.03956e+02 1.48367e+01 2.00597e-04 DD step 188464999 load imb.: force 20.3% Step Time Lambda 188465000 3769300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15277e+03 1.21811e+04 7.15253e+00 6.73734e+01 -8.91090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45875e+04 -1.52526e+04 -1.23541e+05 3.06599e+04 -9.28808e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 8.07487e+00 1.95073e-04 DD step 188469999 load imb.: force 19.0% Step Time Lambda 188470000 3769400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08992e+03 1.20692e+04 3.00158e+01 6.04831e+01 -8.91964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39455e+04 -1.51063e+04 -1.22999e+05 3.12438e+04 -9.17548e+04 Temperature Pressure (bar) Constr. rmsd 3.06005e+02 -6.08491e+01 1.98909e-04 DD step 188474999 load imb.: force 20.7% Step Time Lambda 188475000 3769500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17600e+03 1.20149e+04 1.55532e+01 5.76356e+01 -8.93009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40838e+04 -1.51409e+04 -1.23261e+05 3.03383e+04 -9.29232e+04 Temperature Pressure (bar) Constr. rmsd 2.97136e+02 1.62648e+01 1.95338e-04 DD step 188479999 load imb.: force 21.5% Step Time Lambda 188480000 3769600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10450e+03 1.17951e+04 9.00344e+00 5.58412e+01 -8.90207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41704e+04 -1.51562e+04 -1.23383e+05 3.07291e+04 -9.26537e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 4.63976e+01 1.96276e-04 DD step 188484999 load imb.: force 21.1% Step Time Lambda 188485000 3769700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17794e+03 1.18312e+04 1.39521e+01 5.82332e+01 -8.90139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37463e+04 -1.50865e+04 -1.22765e+05 3.04519e+04 -9.23135e+04 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 -1.01576e+02 1.89648e-04 DD step 188489999 load imb.: force 22.7% Step Time Lambda 188490000 3769800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09539e+03 1.18616e+04 1.52325e+01 5.08958e+01 -8.94925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38490e+04 -1.50178e+04 -1.23336e+05 3.05171e+04 -9.28191e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 9.88614e+01 1.91352e-04 DD step 188494999 load imb.: force 21.8% Step Time Lambda 188495000 3769900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25254e+03 1.17823e+04 1.43018e+01 5.42812e+01 -8.90120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41873e+04 -1.50545e+04 -1.23150e+05 3.08769e+04 -9.22734e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 7.90166e+01 1.97720e-04 DD step 188499999 load imb.: force 22.1% Step Time Lambda 188500000 3770000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13370e+03 1.17363e+04 1.29227e+01 7.43322e+01 -8.93853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32423e+04 -1.50310e+04 -1.22701e+05 3.08084e+04 -9.18930e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 1.05231e+02 1.98914e-04 DD step 188504999 load imb.: force 24.9% Step Time Lambda 188505000 3770100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81004e+03 1.18525e+04 2.04680e+01 4.12127e+01 -8.92296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39216e+04 -1.51100e+04 -1.23537e+05 3.08189e+04 -9.27180e+04 Temperature Pressure (bar) Constr. rmsd 3.01844e+02 -1.99511e+01 1.97766e-04 DD step 188509999 load imb.: force 20.1% Step Time Lambda 188510000 3770200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95056e+03 1.19318e+04 1.13358e+01 5.91030e+01 -8.95143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39038e+04 -1.50288e+04 -1.23494e+05 3.07706e+04 -9.27236e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -8.67255e+01 1.98049e-04 DD step 188514999 load imb.: force 23.9% Step Time Lambda 188515000 3770300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04846e+03 1.21712e+04 1.27849e+01 7.60797e+01 -8.93611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42138e+04 -1.52155e+04 -1.23482e+05 3.01886e+04 -9.32933e+04 Temperature Pressure (bar) Constr. rmsd 2.95671e+02 -6.40494e+01 1.81736e-04 DD step 188519999 load imb.: force 24.4% Step Time Lambda 188520000 3770400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98549e+03 1.19951e+04 2.12404e+01 5.23133e+01 -8.92141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39937e+04 -1.50375e+04 -1.23191e+05 3.05030e+04 -9.26883e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 2.59397e+01 1.97705e-04 DD step 188524999 load imb.: force 25.1% Step Time Lambda 188525000 3770500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04554e+03 1.17031e+04 2.19682e+01 9.17089e+01 -8.96987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35923e+04 -1.50309e+04 -1.23460e+05 3.10538e+04 -9.24059e+04 Temperature Pressure (bar) Constr. rmsd 3.04144e+02 1.68954e+00 2.08228e-04 DD step 188529999 load imb.: force 20.0% Step Time Lambda 188530000 3770600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09598e+03 1.20488e+04 1.21822e+01 3.82729e+01 -8.91467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40005e+04 -1.51295e+04 -1.23082e+05 3.09316e+04 -9.21499e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 -1.55208e+01 2.05615e-04 DD step 188534999 load imb.: force 20.9% Step Time Lambda 188535000 3770700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33104e+03 1.18452e+04 2.08152e+01 6.00779e+01 -8.91345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38032e+04 -1.49234e+04 -1.22604e+05 3.08511e+04 -9.17528e+04 Temperature Pressure (bar) Constr. rmsd 3.02159e+02 6.13317e+01 2.04062e-04 DD step 188539999 load imb.: force 24.0% Step Time Lambda 188540000 3770800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05353e+03 1.18259e+04 1.10041e+01 3.85607e+01 -8.93549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33083e+04 -1.49512e+04 -1.22685e+05 3.04715e+04 -9.22139e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 4.60363e+01 1.98602e-04 DD step 188544999 load imb.: force 20.8% Step Time Lambda 188545000 3770900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92339e+03 1.18943e+04 3.09366e+01 6.90785e+01 -8.94835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41061e+04 -1.49498e+04 -1.23622e+05 3.06829e+04 -9.29387e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -4.18536e+01 1.98242e-04 DD step 188549999 load imb.: force 23.3% Step Time Lambda 188550000 3771000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08098e+03 1.18631e+04 1.28191e+01 4.56047e+01 -8.90631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35819e+04 -1.49335e+04 -1.22576e+05 3.03199e+04 -9.22562e+04 Temperature Pressure (bar) Constr. rmsd 2.96956e+02 -8.03094e+01 1.98936e-04 DD step 188554999 load imb.: force 23.5% Step Time Lambda 188555000 3771100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07282e+03 1.18499e+04 1.53782e+01 5.68100e+01 -8.89846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40812e+04 -1.50212e+04 -1.23092e+05 3.05665e+04 -9.25256e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 6.13186e+01 2.00853e-04 DD step 188559999 load imb.: force 19.6% Step Time Lambda 188560000 3771200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86381e+03 1.18184e+04 7.74230e+00 4.59221e+01 -8.94450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40898e+04 -1.50386e+04 -1.23837e+05 3.04760e+04 -9.33615e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 -7.28061e+01 2.04508e-04 DD step 188564999 load imb.: force 20.6% Step Time Lambda 188565000 3771300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85009e+03 1.18184e+04 2.02888e+01 6.86553e+01 -8.97025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33234e+04 -1.47817e+04 -1.23050e+05 3.07345e+04 -9.23157e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 3.34309e+01 1.90537e-04 DD step 188569999 load imb.: force 21.2% Step Time Lambda 188570000 3771400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88946e+03 1.20350e+04 3.29581e+01 4.54477e+01 -8.91271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40564e+04 -1.50158e+04 -1.23196e+05 3.06154e+04 -9.25810e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 -5.24614e+01 1.94081e-04 DD step 188574999 load imb.: force 21.3% Step Time Lambda 188575000 3771500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85327e+03 1.18628e+04 8.58923e+00 4.48920e+01 -8.88328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39943e+04 -1.49459e+04 -1.23003e+05 3.02232e+04 -9.27802e+04 Temperature Pressure (bar) Constr. rmsd 2.96010e+02 1.94122e+01 1.89333e-04 DD step 188579999 load imb.: force 22.5% Step Time Lambda 188580000 3771600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92237e+03 1.18791e+04 1.34938e+01 5.03370e+01 -8.90340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41057e+04 -1.51210e+04 -1.23395e+05 3.10842e+04 -9.23111e+04 Temperature Pressure (bar) Constr. rmsd 3.04442e+02 -3.97259e+01 1.94855e-04 DD step 188584999 load imb.: force 18.3% Step Time Lambda 188585000 3771700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07570e+03 1.18873e+04 3.50669e+01 7.63186e+01 -8.93354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35728e+04 -1.50022e+04 -1.22836e+05 3.08518e+04 -9.19841e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 -2.29830e+01 2.07850e-04 DD step 188589999 load imb.: force 23.6% Step Time Lambda 188590000 3771800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13669e+03 1.18726e+04 1.40908e+01 6.81359e+01 -8.89755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40074e+04 -1.50575e+04 -1.22949e+05 3.07106e+04 -9.22382e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 7.98864e+01 2.07141e-04 DD step 188594999 load imb.: force 20.9% Step Time Lambda 188595000 3771900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05239e+03 1.17828e+04 1.82672e+01 5.62951e+01 -8.91872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40009e+04 -1.51368e+04 -1.23415e+05 3.03176e+04 -9.30976e+04 Temperature Pressure (bar) Constr. rmsd 2.96934e+02 -5.02374e+01 1.89736e-04 DD step 188599999 load imb.: force 20.8% Step Time Lambda 188600000 3772000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15387e+03 1.20397e+04 1.62408e+01 4.74433e+01 -8.91812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40823e+04 -1.51335e+04 -1.23140e+05 3.10274e+04 -9.21124e+04 Temperature Pressure (bar) Constr. rmsd 3.03885e+02 -8.04690e+00 1.94238e-04 DD step 188604999 load imb.: force 22.5% Step Time Lambda 188605000 3772100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27866e+03 1.21486e+04 3.22169e+01 5.47959e+01 -8.94064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42427e+04 -1.52990e+04 -1.23434e+05 3.07486e+04 -9.26852e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 -6.41563e+00 1.90965e-04 DD step 188609999 load imb.: force 20.4% Step Time Lambda 188610000 3772200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16856e+03 1.18026e+04 1.03095e+01 4.75324e+01 -8.91584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38306e+04 -1.50159e+04 -1.22976e+05 3.04481e+04 -9.25280e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 -1.01483e+02 1.95876e-04 DD step 188614999 load imb.: force 23.0% Step Time Lambda 188615000 3772300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21505e+03 1.17387e+04 1.17326e+01 7.35623e+01 -8.92764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38256e+04 -1.50267e+04 -1.23090e+05 3.09970e+04 -9.20927e+04 Temperature Pressure (bar) Constr. rmsd 3.03588e+02 1.05623e+01 1.96492e-04 DD step 188619999 load imb.: force 23.8% Step Time Lambda 188620000 3772400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18285e+03 1.18304e+04 1.75829e+01 6.46580e+01 -8.96365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36526e+04 -1.50122e+04 -1.23206e+05 3.06215e+04 -9.25843e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 1.51284e+01 2.02130e-04 DD step 188624999 load imb.: force 20.4% Step Time Lambda 188625000 3772500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02658e+03 1.19610e+04 2.19661e+01 3.58088e+01 -8.91053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38278e+04 -1.50724e+04 -1.22960e+05 3.04082e+04 -9.25520e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 -4.67610e+01 1.98508e-04 DD step 188629999 load imb.: force 23.5% Step Time Lambda 188630000 3772600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09401e+03 1.17660e+04 9.16490e+00 6.40554e+01 -8.89710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41441e+04 -1.49697e+04 -1.23152e+05 3.06883e+04 -9.24632e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 -3.91180e+01 2.02405e-04 DD step 188634999 load imb.: force 23.7% Step Time Lambda 188635000 3772700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91993e+03 1.20220e+04 1.03642e+01 7.44587e+01 -8.91845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35967e+04 -1.49442e+04 -1.22699e+05 3.04398e+04 -9.22587e+04 Temperature Pressure (bar) Constr. rmsd 2.98131e+02 -2.02780e+01 1.94020e-04 DD step 188639999 load imb.: force 23.1% Step Time Lambda 188640000 3772800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91682e+03 1.18662e+04 2.76967e+01 6.45668e+01 -8.91756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36693e+04 -1.50253e+04 -1.22995e+05 3.07207e+04 -9.22742e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 8.86495e+01 1.88885e-04 DD step 188644999 load imb.: force 22.8% Step Time Lambda 188645000 3772900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04584e+03 1.18149e+04 1.15601e+01 6.79792e+01 -8.94047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35626e+04 -1.49081e+04 -1.22935e+05 3.07057e+04 -9.22295e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 -2.58533e+01 1.96059e-04 DD step 188649999 load imb.: force 21.0% Step Time Lambda 188650000 3773000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95834e+03 1.20045e+04 1.92794e+01 5.55680e+01 -8.97642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33630e+04 -1.49353e+04 -1.23025e+05 3.05189e+04 -9.25059e+04 Temperature Pressure (bar) Constr. rmsd 2.98906e+02 -1.65745e+02 1.90008e-04 DD step 188654999 load imb.: force 25.7% Step Time Lambda 188655000 3773100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89680e+03 1.18140e+04 1.67150e+01 7.81751e+01 -8.96607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42627e+04 -1.49549e+04 -1.24073e+05 3.06032e+04 -9.34694e+04 Temperature Pressure (bar) Constr. rmsd 2.99731e+02 -8.13800e+01 1.92464e-04 DD step 188659999 load imb.: force 19.7% Step Time Lambda 188660000 3773200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14265e+03 1.16396e+04 1.59381e+01 3.87287e+01 -8.93099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32424e+04 -1.50172e+04 -1.22733e+05 3.07781e+04 -9.19544e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 4.11245e+00 1.91847e-04 DD step 188664999 load imb.: force 22.7% Step Time Lambda 188665000 3773300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89300e+03 1.18559e+04 1.56935e+01 3.93569e+01 -8.94246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38063e+04 -1.50612e+04 -1.23488e+05 3.03181e+04 -9.31702e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 3.24191e+01 2.00246e-04 DD step 188669999 load imb.: force 20.1% Step Time Lambda 188670000 3773400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05244e+03 1.20707e+04 1.34369e+01 5.70387e+01 -8.93291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45546e+04 -1.52094e+04 -1.23899e+05 3.09633e+04 -9.29361e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 -1.06064e+01 1.95899e-04 DD step 188674999 load imb.: force 22.1% Step Time Lambda 188675000 3773500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02633e+03 1.20752e+04 1.02043e+01 6.39144e+01 -9.01352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39642e+04 -1.51502e+04 -1.24074e+05 3.05970e+04 -9.34770e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 -7.62368e+01 1.93985e-04 DD step 188679999 load imb.: force 23.1% Step Time Lambda 188680000 3773600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04746e+03 1.16738e+04 2.24241e+01 6.32853e+01 -8.93172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34231e+04 -1.49200e+04 -1.22853e+05 3.03630e+04 -9.24903e+04 Temperature Pressure (bar) Constr. rmsd 2.97378e+02 2.72750e+01 1.93970e-04 DD step 188684999 load imb.: force 23.5% Step Time Lambda 188685000 3773700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80160e+03 1.20096e+04 1.10567e+01 3.23045e+01 -8.94252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47978e+04 -1.50552e+04 -1.24424e+05 3.05910e+04 -9.38327e+04 Temperature Pressure (bar) Constr. rmsd 2.99611e+02 2.63186e+01 1.88663e-04 DD step 188689999 load imb.: force 19.1% Step Time Lambda 188690000 3773800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01806e+03 1.19158e+04 1.39428e+01 7.25435e+01 -8.96750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40560e+04 -1.49375e+04 -1.23648e+05 3.08847e+04 -9.27636e+04 Temperature Pressure (bar) Constr. rmsd 3.02488e+02 1.23739e+01 2.07313e-04 DD step 188694999 load imb.: force 24.5% Step Time Lambda 188695000 3773900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96454e+03 1.18195e+04 2.69128e+01 3.82378e+01 -8.98380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33721e+04 -1.48785e+04 -1.23239e+05 3.08679e+04 -9.23715e+04 Temperature Pressure (bar) Constr. rmsd 3.02324e+02 -5.09723e+00 1.98886e-04 DD step 188699999 load imb.: force 18.6% Step Time Lambda 188700000 3774000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10677e+03 1.18165e+04 1.57081e+01 5.21909e+01 -8.88827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40271e+04 -1.49222e+04 -1.22841e+05 3.06634e+04 -9.21774e+04 Temperature Pressure (bar) Constr. rmsd 3.00320e+02 6.80429e+01 1.86429e-04 DD step 188704999 load imb.: force 19.7% Step Time Lambda 188705000 3774100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96327e+03 1.18992e+04 2.87038e+01 5.76953e+01 -8.89500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40670e+04 -1.49988e+04 -1.23067e+05 3.10559e+04 -9.20110e+04 Temperature Pressure (bar) Constr. rmsd 3.04165e+02 7.58401e+01 1.97920e-04 DD step 188709999 load imb.: force 24.7% Step Time Lambda 188710000 3774200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99196e+03 1.20601e+04 8.61670e+00 5.48905e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43180e+04 -1.49530e+04 -1.23497e+05 3.04998e+04 -9.29973e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 3.14449e+01 1.98911e-04 DD step 188714999 load imb.: force 22.8% Step Time Lambda 188715000 3774300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92297e+03 1.19749e+04 1.00158e+01 5.37313e+01 -8.95759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38486e+04 -1.50290e+04 -1.23492e+05 3.07520e+04 -9.27399e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 6.78530e-01 2.11916e-04 DD step 188719999 load imb.: force 22.2% Step Time Lambda 188720000 3774400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04089e+03 1.21632e+04 1.20284e+01 4.39568e+01 -8.94185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40649e+04 -1.51494e+04 -1.23373e+05 3.06522e+04 -9.27205e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 1.15299e+02 2.02316e-04 DD step 188724999 load imb.: force 23.0% Step Time Lambda 188725000 3774500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02690e+03 1.19392e+04 1.08234e+01 4.87177e+01 -8.93167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41576e+04 -1.51411e+04 -1.23590e+05 3.02786e+04 -9.33111e+04 Temperature Pressure (bar) Constr. rmsd 2.96552e+02 8.72682e+00 1.92816e-04 DD step 188729999 load imb.: force 22.1% Step Time Lambda 188730000 3774600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99231e+03 1.18273e+04 6.29004e+00 6.43276e+01 -8.95515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36087e+04 -1.50597e+04 -1.23330e+05 3.05384e+04 -9.27913e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -2.41722e+01 1.82712e-04 DD step 188734999 load imb.: force 20.3% Step Time Lambda 188735000 3774700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03482e+03 1.22461e+04 1.27482e+01 4.58370e+01 -8.95822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39418e+04 -1.50565e+04 -1.23241e+05 3.06054e+04 -9.26355e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 -1.39370e+01 2.02168e-04 DD step 188739999 load imb.: force 23.4% Step Time Lambda 188740000 3774800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08832e+03 1.20491e+04 2.00117e+01 4.84752e+01 -8.97622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41469e+04 -1.51821e+04 -1.23885e+05 3.05619e+04 -9.33235e+04 Temperature Pressure (bar) Constr. rmsd 2.99326e+02 -3.01295e+00 1.93742e-04 DD step 188744999 load imb.: force 21.0% Step Time Lambda 188745000 3774900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09013e+03 1.19489e+04 1.07752e+01 9.71944e+01 -8.91963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38388e+04 -1.50542e+04 -1.22942e+05 3.04879e+04 -9.24546e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 9.16476e+01 1.95102e-04 DD step 188749999 load imb.: force 22.1% Step Time Lambda 188750000 3775000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97628e+03 1.17889e+04 1.66802e+01 4.60266e+01 -8.87290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40929e+04 -1.49042e+04 -1.22898e+05 3.02771e+04 -9.26210e+04 Temperature Pressure (bar) Constr. rmsd 2.96537e+02 -4.91198e+01 1.84283e-04 DD step 188754999 load imb.: force 20.0% Step Time Lambda 188755000 3775100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99309e+03 1.20391e+04 8.22559e+00 7.37899e+01 -8.90489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39375e+04 -1.49117e+04 -1.22784e+05 3.06010e+04 -9.21829e+04 Temperature Pressure (bar) Constr. rmsd 2.99709e+02 -3.72467e+00 2.01329e-04 DD step 188759999 load imb.: force 23.9% Step Time Lambda 188760000 3775200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92067e+03 1.19140e+04 1.97504e+01 7.10346e+01 -8.94192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45147e+04 -1.48342e+04 -1.23843e+05 3.05822e+04 -9.32604e+04 Temperature Pressure (bar) Constr. rmsd 2.99525e+02 -2.35187e+01 1.97134e-04 DD step 188764999 load imb.: force 20.4% Step Time Lambda 188765000 3775300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26657e+03 1.22148e+04 1.90787e+01 5.98518e+01 -8.96268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43135e+04 -1.52102e+04 -1.23590e+05 3.05315e+04 -9.30587e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 2.83592e+01 1.89389e-04 DD step 188769999 load imb.: force 24.6% Step Time Lambda 188770000 3775400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04333e+03 1.17820e+04 1.56280e+01 6.86416e+01 -8.97423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39209e+04 -1.48754e+04 -1.23629e+05 3.08093e+04 -9.28197e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 1.30264e+01 2.02780e-04 DD step 188774999 load imb.: force 22.9% Step Time Lambda 188775000 3775500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21002e+03 1.19505e+04 1.67475e+01 6.56343e+01 -8.94260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39299e+04 -1.51251e+04 -1.23238e+05 3.05591e+04 -9.26790e+04 Temperature Pressure (bar) Constr. rmsd 2.99299e+02 5.39930e+01 1.95157e-04 DD step 188779999 load imb.: force 24.9% Step Time Lambda 188780000 3775600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99909e+03 1.18314e+04 7.24222e+00 5.29836e+01 -8.93013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41787e+04 -1.49045e+04 -1.23494e+05 3.10672e+04 -9.24265e+04 Temperature Pressure (bar) Constr. rmsd 3.04276e+02 1.17204e+02 2.14633e-04 DD step 188784999 load imb.: force 23.0% Step Time Lambda 188785000 3775700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05716e+03 1.19580e+04 1.88370e+01 5.60818e+01 -8.93120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37913e+04 -1.50358e+04 -1.23049e+05 3.05746e+04 -9.24745e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 2.73457e+01 1.99518e-04 DD step 188789999 load imb.: force 22.2% Step Time Lambda 188790000 3775800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11864e+03 1.19785e+04 2.12930e+01 3.99012e+01 -8.94449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39569e+04 -1.50666e+04 -1.23310e+05 3.08244e+04 -9.24856e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -8.23527e+01 2.02937e-04 DD step 188794999 load imb.: force 24.1% Step Time Lambda 188795000 3775900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06536e+03 1.19969e+04 1.43842e+01 5.92722e+01 -8.85213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42787e+04 -1.49745e+04 -1.22639e+05 3.09359e+04 -9.17026e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 6.93593e+00 1.98187e-04 DD step 188799999 load imb.: force 22.3% Step Time Lambda 188800000 3776000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97946e+03 1.20502e+04 2.00574e+01 4.24923e+01 -8.96977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43243e+04 -1.50593e+04 -1.23989e+05 3.12038e+04 -9.27852e+04 Temperature Pressure (bar) Constr. rmsd 3.05614e+02 1.19326e+02 2.09588e-04 DD step 188804999 load imb.: force 21.3% Step Time Lambda 188805000 3776100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15427e+03 1.19787e+04 1.47145e+01 6.31810e+01 -8.96124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39185e+04 -1.50541e+04 -1.23374e+05 3.05224e+04 -9.28518e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 -1.04860e+01 1.96214e-04 DD step 188809999 load imb.: force 19.8% Step Time Lambda 188810000 3776200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96119e+03 1.18618e+04 1.46834e+01 4.93175e+01 -8.93593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40139e+04 -1.50632e+04 -1.23549e+05 3.02128e+04 -9.33365e+04 Temperature Pressure (bar) Constr. rmsd 2.95907e+02 -4.69710e+01 2.03121e-04 DD step 188814999 load imb.: force 22.4% Step Time Lambda 188815000 3776300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98246e+03 1.19564e+04 1.66193e+01 6.18478e+01 -8.96619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39685e+04 -1.49493e+04 -1.23562e+05 3.08468e+04 -9.27155e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -3.67437e+01 2.02327e-04 DD step 188819999 load imb.: force 21.8% Step Time Lambda 188820000 3776400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04178e+03 1.17971e+04 1.92477e+01 4.62825e+01 -8.90359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39134e+04 -1.51057e+04 -1.23151e+05 3.07526e+04 -9.23980e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 -6.13127e+01 2.11560e-04 DD step 188824999 load imb.: force 22.2% Step Time Lambda 188825000 3776500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02157e+03 1.18418e+04 2.33472e+01 5.31651e+01 -8.89172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36505e+04 -1.49393e+04 -1.22567e+05 3.06097e+04 -9.19575e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -1.43532e+01 1.94027e-04 DD step 188829999 load imb.: force 21.5% Step Time Lambda 188830000 3776600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00174e+03 1.16554e+04 1.91990e+01 5.36462e+01 -8.88951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37559e+04 -1.51053e+04 -1.23026e+05 3.04017e+04 -9.26246e+04 Temperature Pressure (bar) Constr. rmsd 2.97758e+02 -2.43792e+01 1.87428e-04 DD step 188834999 load imb.: force 24.2% Step Time Lambda 188835000 3776700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21869e+03 1.17726e+04 2.61828e+01 7.06023e+01 -8.90888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39285e+04 -1.50944e+04 -1.23024e+05 3.07337e+04 -9.22899e+04 Temperature Pressure (bar) Constr. rmsd 3.01009e+02 -5.91678e+01 1.98512e-04 DD step 188839999 load imb.: force 22.0% Step Time Lambda 188840000 3776800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06343e+03 1.19739e+04 1.46700e+01 6.46393e+01 -8.96251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40369e+04 -1.51189e+04 -1.23664e+05 3.04591e+04 -9.32051e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 -2.33398e+01 1.87302e-04 DD step 188844999 load imb.: force 22.1% Step Time Lambda 188845000 3776900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06278e+03 1.16885e+04 1.64459e+01 4.27056e+01 -8.95124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37094e+04 -1.48723e+04 -1.23284e+05 3.03138e+04 -9.29698e+04 Temperature Pressure (bar) Constr. rmsd 2.96897e+02 5.00239e+01 1.84426e-04 DD step 188849999 load imb.: force 22.7% Step Time Lambda 188850000 3777000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98985e+03 1.18384e+04 8.83087e+00 5.38747e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34092e+04 -1.49118e+04 -1.22777e+05 3.10385e+04 -9.17384e+04 Temperature Pressure (bar) Constr. rmsd 3.03994e+02 -3.86020e+00 1.84255e-04 DD step 188854999 load imb.: force 22.4% Step Time Lambda 188855000 3777100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96973e+03 1.18411e+04 2.87546e+01 6.45815e+01 -8.96947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37068e+04 -1.49255e+04 -1.23423e+05 3.07047e+04 -9.27182e+04 Temperature Pressure (bar) Constr. rmsd 3.00726e+02 1.29176e+01 1.99607e-04 DD step 188859999 load imb.: force 21.4% Step Time Lambda 188860000 3777200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16066e+03 1.17774e+04 2.79985e+01 6.05175e+01 -8.98651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39591e+04 -1.49438e+04 -1.23742e+05 3.03321e+04 -9.34095e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 -2.09892e+01 1.86658e-04 DD step 188864999 load imb.: force 25.5% Step Time Lambda 188865000 3777300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18938e+03 1.18582e+04 2.69129e+01 7.41133e+01 -8.94005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41233e+04 -1.50594e+04 -1.23435e+05 3.07567e+04 -9.26779e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 7.58511e+01 1.98271e-04 DD step 188869999 load imb.: force 20.3% Step Time Lambda 188870000 3777400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21261e+03 1.16523e+04 2.31970e+01 6.89432e+01 -8.92597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37146e+04 -1.49915e+04 -1.23009e+05 3.03721e+04 -9.26366e+04 Temperature Pressure (bar) Constr. rmsd 2.97467e+02 6.71308e+00 2.05836e-04 DD step 188874999 load imb.: force 20.3% Step Time Lambda 188875000 3777500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01738e+03 1.18548e+04 2.35884e+01 4.28413e+01 -8.91383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45424e+04 -1.49179e+04 -1.23660e+05 3.07886e+04 -9.28715e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 3.22694e+01 1.93242e-04 DD step 188879999 load imb.: force 21.9% Step Time Lambda 188880000 3777600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29847e+03 1.20637e+04 1.98385e+01 7.75928e+01 -8.94765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38030e+04 -1.51240e+04 -1.22944e+05 3.01241e+04 -9.28199e+04 Temperature Pressure (bar) Constr. rmsd 2.95039e+02 -6.62206e+01 1.92902e-04 Writing checkpoint, step 188883885 at Wed Apr 8 01:22:38 2015 DD step 188884999 load imb.: force 22.7% Step Time Lambda 188885000 3777700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90427e+03 1.20891e+04 1.17774e+01 6.07640e+01 -8.95964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46828e+04 -1.52156e+04 -1.24429e+05 3.09487e+04 -9.34802e+04 Temperature Pressure (bar) Constr. rmsd 3.03115e+02 -3.44585e+01 1.98557e-04 DD step 188889999 load imb.: force 23.2% Step Time Lambda 188890000 3777800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19494e+03 1.18025e+04 1.67699e+01 7.59496e+01 -8.99199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38197e+04 -1.50294e+04 -1.23679e+05 3.08539e+04 -9.28249e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 -7.74184e-01 2.04549e-04 DD step 188894999 load imb.: force 20.7% Step Time Lambda 188895000 3777900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99353e+03 1.20180e+04 2.22963e+01 4.83829e+01 -8.91705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47346e+04 -1.50655e+04 -1.23888e+05 3.09907e+04 -9.28978e+04 Temperature Pressure (bar) Constr. rmsd 3.03527e+02 -2.19117e+00 2.03641e-04 DD step 188899999 load imb.: force 19.8% Step Time Lambda 188900000 3778000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94588e+03 1.20567e+04 1.97366e+01 5.89457e+01 -8.89444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42066e+04 -1.50829e+04 -1.23153e+05 3.00234e+04 -9.31293e+04 Temperature Pressure (bar) Constr. rmsd 2.94053e+02 5.72206e+01 1.84344e-04 DD step 188904999 load imb.: force 23.6% Step Time Lambda 188905000 3778100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05623e+03 1.18932e+04 1.67522e+01 4.29995e+01 -8.93432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38040e+04 -1.50508e+04 -1.23189e+05 3.05307e+04 -9.26582e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 -7.26909e+01 2.02907e-04 DD step 188909999 load imb.: force 20.7% Step Time Lambda 188910000 3778200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93353e+03 1.18859e+04 1.12985e+01 5.83716e+01 -8.90631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39572e+04 -1.49032e+04 -1.23034e+05 3.06276e+04 -9.24068e+04 Temperature Pressure (bar) Constr. rmsd 2.99970e+02 -1.37156e+02 2.07561e-04 DD step 188914999 load imb.: force 21.7% Step Time Lambda 188915000 3778300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87732e+03 1.18807e+04 2.35779e+01 8.39659e+01 -8.90646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38433e+04 -1.50586e+04 -1.23101e+05 3.07632e+04 -9.23377e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 2.47150e+01 2.00930e-04 DD step 188919999 load imb.: force 20.6% Step Time Lambda 188920000 3778400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19175e+03 1.20452e+04 1.06914e+01 5.27438e+01 -8.98802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45425e+04 -1.53197e+04 -1.24442e+05 3.11749e+04 -9.32672e+04 Temperature Pressure (bar) Constr. rmsd 3.05330e+02 7.82801e+01 1.92080e-04 DD step 188924999 load imb.: force 19.4% Step Time Lambda 188925000 3778500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19634e+03 1.17984e+04 1.56035e+01 8.06084e+01 -8.94368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34947e+04 -1.50693e+04 -1.22910e+05 3.04993e+04 -9.24103e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 1.37255e+01 2.01522e-04 DD step 188929999 load imb.: force 21.2% Step Time Lambda 188930000 3778600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00796e+03 1.16803e+04 3.65538e+01 6.63662e+01 -8.93295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38718e+04 -1.49626e+04 -1.23373e+05 3.05790e+04 -9.27937e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -2.20088e+01 1.86331e-04 DD step 188934999 load imb.: force 20.3% Step Time Lambda 188935000 3778700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16287e+03 1.19019e+04 4.57682e+01 5.31962e+01 -8.96640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34287e+04 -1.50676e+04 -1.22997e+05 3.06024e+04 -9.23942e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 -1.58380e+01 1.97918e-04 DD step 188939999 load imb.: force 20.4% Step Time Lambda 188940000 3778800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15580e+03 1.18121e+04 1.60311e+01 6.89389e+01 -8.88985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35019e+04 -1.50009e+04 -1.22348e+05 3.02607e+04 -9.20877e+04 Temperature Pressure (bar) Constr. rmsd 2.96376e+02 -1.44704e+01 1.89709e-04 DD step 188944999 load imb.: force 20.6% Step Time Lambda 188945000 3778900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94708e+03 1.18561e+04 8.85921e+00 6.04494e+01 -8.93226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39954e+04 -1.51155e+04 -1.23561e+05 3.05227e+04 -9.30383e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 -9.65104e+01 1.90873e-04 DD step 188949999 load imb.: force 27.0% Step Time Lambda 188950000 3779000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01219e+03 1.19050e+04 2.37758e+01 5.68241e+01 -8.94683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39745e+04 -1.50358e+04 -1.23481e+05 3.04967e+04 -9.29841e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 3.54915e+01 2.09251e-04 DD step 188954999 load imb.: force 24.7% Step Time Lambda 188955000 3779100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07460e+03 1.17563e+04 2.33543e+01 5.62777e+01 -8.92112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35956e+04 -1.49268e+04 -1.22823e+05 3.06001e+04 -9.22230e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -2.66450e+01 2.00823e-04 DD step 188959999 load imb.: force 18.7% Step Time Lambda 188960000 3779200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27476e+03 1.19888e+04 1.73053e+01 7.16537e+01 -8.90885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41319e+04 -1.51574e+04 -1.23025e+05 3.08397e+04 -9.21856e+04 Temperature Pressure (bar) Constr. rmsd 3.02047e+02 4.03198e+01 2.09878e-04 DD step 188964999 load imb.: force 24.9% Step Time Lambda 188965000 3779300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09675e+03 1.18733e+04 3.90795e+01 6.17713e+01 -8.93289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38830e+04 -1.51750e+04 -1.23316e+05 3.07684e+04 -9.25476e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 2.06219e+01 1.93229e-04 DD step 188969999 load imb.: force 23.8% Step Time Lambda 188970000 3779400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08608e+03 1.19236e+04 3.73506e+01 4.98904e+01 -8.98193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37556e+04 -1.51549e+04 -1.23633e+05 3.06195e+04 -9.30133e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 -3.16884e+01 1.89821e-04 DD step 188974999 load imb.: force 20.3% Step Time Lambda 188975000 3779500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20549e+03 1.20596e+04 2.22291e+01 4.57987e+01 -8.92738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41256e+04 -1.51454e+04 -1.23212e+05 3.09127e+04 -9.22990e+04 Temperature Pressure (bar) Constr. rmsd 3.02762e+02 1.96971e+01 2.00812e-04 DD step 188979999 load imb.: force 22.2% Step Time Lambda 188980000 3779600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15801e+03 1.18457e+04 3.06209e+01 5.34581e+01 -8.92789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38636e+04 -1.51688e+04 -1.23223e+05 3.05970e+04 -9.26265e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 3.79572e+00 2.01674e-04 DD step 188984999 load imb.: force 22.0% Step Time Lambda 188985000 3779700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95584e+03 1.19187e+04 2.13734e+01 5.35954e+01 -8.95843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36156e+04 -1.49809e+04 -1.23231e+05 3.05695e+04 -9.26617e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 2.65461e+01 1.81516e-04 DD step 188989999 load imb.: force 20.4% Step Time Lambda 188990000 3779800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83551e+03 1.16696e+04 2.38363e+01 5.98992e+01 -8.88230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36175e+04 -1.48290e+04 -1.22681e+05 3.08004e+04 -9.18802e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 4.79399e+01 1.89074e-04 DD step 188994999 load imb.: force 23.0% Step Time Lambda 188995000 3779900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90139e+03 1.17511e+04 2.39788e+01 5.65079e+01 -8.90539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35821e+04 -1.49493e+04 -1.22852e+05 3.09273e+04 -9.19251e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 1.55940e+01 1.86483e-04 DD step 188999999 load imb.: force 20.5% Step Time Lambda 189000000 3780000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03317e+03 1.18820e+04 1.09989e+01 4.47883e+01 -8.91950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36547e+04 -1.49780e+04 -1.22857e+05 3.05355e+04 -9.23212e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 1.23072e+01 1.88037e-04 DD step 189004999 load imb.: force 23.5% Step Time Lambda 189005000 3780100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04948e+03 1.19706e+04 1.62312e+01 7.86679e+01 -8.95924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47039e+04 -1.50993e+04 -1.24281e+05 3.03654e+04 -9.39153e+04 Temperature Pressure (bar) Constr. rmsd 2.97402e+02 -2.20798e+00 1.92987e-04 DD step 189009999 load imb.: force 20.1% Step Time Lambda 189010000 3780200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94465e+03 1.20811e+04 1.29927e+01 7.01090e+01 -8.97853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38580e+04 -1.51057e+04 -1.23640e+05 3.07981e+04 -9.28421e+04 Temperature Pressure (bar) Constr. rmsd 3.01640e+02 -4.06882e+01 1.93928e-04 DD step 189014999 load imb.: force 23.0% Step Time Lambda 189015000 3780300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08104e+03 1.18116e+04 2.32891e+01 4.11348e+01 -8.96356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36234e+04 -1.49456e+04 -1.23248e+05 3.03150e+04 -9.29326e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 3.39533e+00 1.93688e-04 DD step 189019999 load imb.: force 21.8% Step Time Lambda 189020000 3780400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21374e+03 1.17332e+04 1.09771e+01 7.07435e+01 -8.97849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36027e+04 -1.50115e+04 -1.23370e+05 3.06568e+04 -9.27136e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 -4.25650e+00 2.07643e-04 DD step 189024999 load imb.: force 19.9% Step Time Lambda 189025000 3780500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82789e+03 1.20505e+04 2.60449e+01 7.10009e+01 -8.89032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43697e+04 -1.50359e+04 -1.23333e+05 3.06569e+04 -9.26765e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -1.64485e+00 1.80714e-04 DD step 189029999 load imb.: force 20.4% Step Time Lambda 189030000 3780600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03863e+03 1.19913e+04 1.99382e+01 5.72052e+01 -8.90654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43320e+04 -1.50830e+04 -1.23373e+05 3.06691e+04 -9.27042e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 2.47754e+01 1.97103e-04 DD step 189034999 load imb.: force 21.0% Step Time Lambda 189035000 3780700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18366e+03 1.18889e+04 1.66936e+01 8.65565e+01 -8.94751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37889e+04 -1.50809e+04 -1.23169e+05 3.04974e+04 -9.26716e+04 Temperature Pressure (bar) Constr. rmsd 2.98695e+02 -1.70888e+01 1.94052e-04 DD step 189039999 load imb.: force 21.8% Step Time Lambda 189040000 3780800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19451e+03 1.17378e+04 2.46686e+01 4.94967e+01 -8.92894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.26721e+04 -1.50146e+04 -1.21970e+05 3.06684e+04 -9.13012e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 -1.69337e+01 2.05163e-04 DD step 189044999 load imb.: force 19.4% Step Time Lambda 189045000 3780900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99689e+03 1.19719e+04 8.29664e+00 5.60513e+01 -8.97224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37305e+04 -1.49021e+04 -1.23322e+05 3.04784e+04 -9.28436e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 -1.21361e+02 1.98271e-04 DD step 189049999 load imb.: force 21.3% Step Time Lambda 189050000 3781000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13487e+03 1.20808e+04 4.08156e+01 5.47890e+01 -8.92291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44252e+04 -1.50753e+04 -1.23418e+05 3.05549e+04 -9.28634e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 -1.39364e+01 1.88403e-04 DD step 189054999 load imb.: force 22.3% Step Time Lambda 189055000 3781100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10973e+03 1.19713e+04 1.78167e+01 4.86459e+01 -8.92888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46051e+04 -1.51597e+04 -1.23906e+05 3.09360e+04 -9.29702e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 1.34603e+01 2.00492e-04 DD step 189059999 load imb.: force 22.9% Step Time Lambda 189060000 3781200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02884e+03 1.17675e+04 1.80612e+01 7.67643e+01 -8.92969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33742e+04 -1.48701e+04 -1.22650e+05 3.07635e+04 -9.18866e+04 Temperature Pressure (bar) Constr. rmsd 3.01301e+02 -1.14365e+01 1.98974e-04 DD step 189064999 load imb.: force 20.3% Step Time Lambda 189065000 3781300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11465e+03 1.18903e+04 1.58534e+01 4.13607e+01 -8.96302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42496e+04 -1.51376e+04 -1.23955e+05 3.06459e+04 -9.33093e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 -5.28398e+01 1.88743e-04 DD step 189069999 load imb.: force 23.2% Step Time Lambda 189070000 3781400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14141e+03 1.18679e+04 2.30099e+01 6.39620e+01 -8.96088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32203e+04 -1.50107e+04 -1.22743e+05 3.04832e+04 -9.22603e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 -1.34466e+00 1.94421e-04 DD step 189074999 load imb.: force 23.1% Step Time Lambda 189075000 3781500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33734e+03 1.21030e+04 1.53427e+01 6.88402e+01 -8.89699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46952e+04 -1.52975e+04 -1.23438e+05 3.06162e+04 -9.28219e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 8.59111e+01 2.08045e-04 DD step 189079999 load imb.: force 19.1% Step Time Lambda 189080000 3781600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12492e+03 1.19655e+04 1.02841e+01 6.67379e+01 -8.92579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40694e+04 -1.49739e+04 -1.23134e+05 3.07728e+04 -9.23610e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -4.24694e+01 2.03626e-04 DD step 189084999 load imb.: force 20.4% Step Time Lambda 189085000 3781700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11155e+03 1.19593e+04 1.92778e+01 5.21576e+01 -8.88002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.50327e+04 -1.22937e+05 3.07111e+04 -9.22256e+04 Temperature Pressure (bar) Constr. rmsd 3.00787e+02 -3.79076e+01 1.98966e-04 DD step 189089999 load imb.: force 22.3% Step Time Lambda 189090000 3781800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06014e+03 1.18515e+04 2.79108e+01 5.35906e+01 -8.90575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37799e+04 -1.50430e+04 -1.22887e+05 3.06062e+04 -9.22810e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 7.84640e+01 2.01385e-04 DD step 189094999 load imb.: force 21.7% Step Time Lambda 189095000 3781900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02991e+03 1.19861e+04 1.97021e+01 7.02684e+01 -8.95390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35939e+04 -1.49955e+04 -1.23022e+05 3.07274e+04 -9.22950e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 9.04678e+01 1.97503e-04 DD step 189099999 load imb.: force 19.3% Step Time Lambda 189100000 3782000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00719e+03 1.20289e+04 2.43031e+01 8.25051e+01 -8.92894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38309e+04 -1.50430e+04 -1.23020e+05 3.03355e+04 -9.26849e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 -5.84379e+01 1.83923e-04 DD step 189104999 load imb.: force 26.2% Step Time Lambda 189105000 3782100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08562e+03 1.19415e+04 2.52819e+01 5.64423e+01 -8.92331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45100e+04 -1.51729e+04 -1.23807e+05 3.03697e+04 -9.34375e+04 Temperature Pressure (bar) Constr. rmsd 2.97444e+02 -1.25120e+02 2.03099e-04 DD step 189109999 load imb.: force 21.4% Step Time Lambda 189110000 3782200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07788e+03 1.18084e+04 1.19991e+01 5.56194e+01 -8.83980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37989e+04 -1.50086e+04 -1.22252e+05 2.99943e+04 -9.22573e+04 Temperature Pressure (bar) Constr. rmsd 2.93767e+02 -3.88873e+00 1.96306e-04 DD step 189114999 load imb.: force 22.2% Step Time Lambda 189115000 3782300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10971e+03 1.20373e+04 2.01119e+01 6.95357e+01 -8.93222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40029e+04 -1.52341e+04 -1.23323e+05 3.05699e+04 -9.27527e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 9.16167e+01 1.99376e-04 DD step 189119999 load imb.: force 21.9% Step Time Lambda 189120000 3782400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06624e+03 1.18061e+04 1.84963e+01 5.51888e+01 -8.95813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33569e+04 -1.50101e+04 -1.23002e+05 3.04841e+04 -9.25182e+04 Temperature Pressure (bar) Constr. rmsd 2.98565e+02 -5.89122e+01 1.98644e-04 DD step 189124999 load imb.: force 20.2% Step Time Lambda 189125000 3782500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15564e+03 1.19273e+04 2.22256e+01 6.77581e+01 -8.90903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41449e+04 -1.50521e+04 -1.23114e+05 3.04740e+04 -9.26404e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 1.96306e+01 1.96202e-04 DD step 189129999 load imb.: force 22.5% Step Time Lambda 189130000 3782600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95289e+03 1.17589e+04 1.90537e+01 4.45392e+01 -8.96349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38886e+04 -1.48948e+04 -1.23643e+05 3.02519e+04 -9.33910e+04 Temperature Pressure (bar) Constr. rmsd 2.96291e+02 2.79397e+01 1.95732e-04 DD step 189134999 load imb.: force 24.9% Step Time Lambda 189135000 3782700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15832e+03 1.19656e+04 3.89711e+01 7.77751e+01 -8.93276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44769e+04 -1.50814e+04 -1.23645e+05 3.09044e+04 -9.27409e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 9.55279e+01 1.93390e-04 DD step 189139999 load imb.: force 23.0% Step Time Lambda 189140000 3782800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12162e+03 1.17023e+04 1.58737e+01 5.25560e+01 -9.00943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37180e+04 -1.49749e+04 -1.23895e+05 3.03483e+04 -9.35465e+04 Temperature Pressure (bar) Constr. rmsd 2.97235e+02 -8.55149e+01 1.95968e-04 DD step 189144999 load imb.: force 20.5% Step Time Lambda 189145000 3782900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22158e+03 1.18864e+04 1.26593e+01 9.47411e+01 -8.95421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36840e+04 -1.50242e+04 -1.23035e+05 3.07910e+04 -9.22440e+04 Temperature Pressure (bar) Constr. rmsd 3.01570e+02 -1.75881e+00 2.00484e-04 DD step 189149999 load imb.: force 21.2% Step Time Lambda 189150000 3783000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83478e+03 1.18384e+04 2.49398e+01 5.80903e+01 -8.90287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43574e+04 -1.49724e+04 -1.23602e+05 3.12245e+04 -9.23778e+04 Temperature Pressure (bar) Constr. rmsd 3.05816e+02 1.20163e+02 1.94363e-04 DD step 189154999 load imb.: force 21.6% Step Time Lambda 189155000 3783100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07368e+03 1.17374e+04 6.77643e+00 6.67617e+01 -8.96227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36892e+04 -1.49807e+04 -1.23408e+05 3.11996e+04 -9.22085e+04 Temperature Pressure (bar) Constr. rmsd 3.05572e+02 -6.30765e+01 1.89395e-04 DD step 189159999 load imb.: force 20.9% Step Time Lambda 189160000 3783200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05536e+03 1.19857e+04 3.52491e+01 7.88546e+01 -8.91191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.49603e+04 -1.22930e+05 3.05711e+04 -9.23592e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 -2.00141e+01 1.89332e-04 DD step 189164999 load imb.: force 20.6% Step Time Lambda 189165000 3783300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93290e+03 1.18755e+04 4.37358e+01 6.49888e+01 -8.93335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35428e+04 -1.49126e+04 -1.22872e+05 3.10450e+04 -9.18268e+04 Temperature Pressure (bar) Constr. rmsd 3.04058e+02 -1.91595e+01 1.99694e-04 DD step 189169999 load imb.: force 22.9% Step Time Lambda 189170000 3783400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04444e+03 1.19328e+04 1.14836e+01 4.18817e+01 -8.90835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43887e+04 -1.50282e+04 -1.23470e+05 3.03386e+04 -9.31312e+04 Temperature Pressure (bar) Constr. rmsd 2.97140e+02 3.22254e+01 1.94705e-04 DD step 189174999 load imb.: force 22.4% Step Time Lambda 189175000 3783500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03430e+03 1.19419e+04 2.52790e+01 1.06184e+02 -8.92147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38547e+04 -1.49589e+04 -1.22921e+05 3.11752e+04 -9.17455e+04 Temperature Pressure (bar) Constr. rmsd 3.05333e+02 -3.71255e+00 1.90881e-04 DD step 189179999 load imb.: force 21.9% Step Time Lambda 189180000 3783600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03587e+03 1.19903e+04 7.22280e+00 7.11825e+01 -8.92760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41013e+04 -1.51030e+04 -1.23376e+05 3.04779e+04 -9.28978e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 -7.90510e+00 1.94091e-04 DD step 189184999 load imb.: force 20.8% Step Time Lambda 189185000 3783700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99167e+03 1.17906e+04 2.28457e+01 5.80042e+01 -8.97006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38631e+04 -1.49503e+04 -1.23651e+05 3.00168e+04 -9.36339e+04 Temperature Pressure (bar) Constr. rmsd 2.93988e+02 3.85010e+01 2.02398e-04 DD step 189189999 load imb.: force 22.8% Step Time Lambda 189190000 3783800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02111e+03 1.18706e+04 8.24270e+00 5.49238e+01 -8.89468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40006e+04 -1.49736e+04 -1.22966e+05 3.08909e+04 -9.20752e+04 Temperature Pressure (bar) Constr. rmsd 3.02549e+02 -7.44785e+01 2.04729e-04 DD step 189194999 load imb.: force 20.5% Step Time Lambda 189195000 3783900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89258e+03 1.18974e+04 2.02547e+01 4.15743e+01 -8.91226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38701e+04 -1.49646e+04 -1.23105e+05 3.04925e+04 -9.26130e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 1.78020e+01 1.90409e-04 DD step 189199999 load imb.: force 20.9% Step Time Lambda 189200000 3784000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04944e+03 1.19965e+04 2.24229e+01 6.01593e+01 -8.93507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38979e+04 -1.50714e+04 -1.23192e+05 3.11058e+04 -9.20858e+04 Temperature Pressure (bar) Constr. rmsd 3.04653e+02 3.47136e+01 1.98880e-04 DD step 189204999 load imb.: force 23.1% Step Time Lambda 189205000 3784100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00650e+03 1.18753e+04 2.28278e+01 4.87438e+01 -8.92757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41889e+04 -1.50604e+04 -1.23572e+05 3.06924e+04 -9.28792e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 1.06106e+01 2.12052e-04 DD step 189209999 load imb.: force 21.9% Step Time Lambda 189210000 3784200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15029e+03 1.18586e+04 1.69933e+01 7.34555e+01 -8.93201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36701e+04 -1.49270e+04 -1.22818e+05 3.05108e+04 -9.23071e+04 Temperature Pressure (bar) Constr. rmsd 2.98826e+02 -1.90264e+01 1.99298e-04 DD step 189214999 load imb.: force 22.2% Step Time Lambda 189215000 3784300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19986e+03 1.20311e+04 2.67029e+01 5.10673e+01 -8.89014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41301e+04 -1.50181e+04 -1.22741e+05 3.06038e+04 -9.21371e+04 Temperature Pressure (bar) Constr. rmsd 2.99737e+02 5.21613e+01 2.08113e-04 DD step 189219999 load imb.: force 25.5% Step Time Lambda 189220000 3784400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05895e+03 1.17986e+04 2.02582e+01 6.07707e+01 -8.90776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36182e+04 -1.50227e+04 -1.22780e+05 3.09647e+04 -9.18154e+04 Temperature Pressure (bar) Constr. rmsd 3.03271e+02 -1.32329e+01 1.96091e-04 DD step 189224999 load imb.: force 21.6% Step Time Lambda 189225000 3784500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07732e+03 1.20151e+04 2.15804e+01 5.51193e+01 -8.92339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39486e+04 -1.51275e+04 -1.23141e+05 3.05651e+04 -9.25758e+04 Temperature Pressure (bar) Constr. rmsd 2.99358e+02 4.34810e+01 1.81210e-04 DD step 189229999 load imb.: force 22.5% Step Time Lambda 189230000 3784600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98741e+03 1.20218e+04 1.63729e+01 4.45480e+01 -8.97413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42209e+04 -1.50950e+04 -1.23987e+05 3.11302e+04 -9.28570e+04 Temperature Pressure (bar) Constr. rmsd 3.04893e+02 -1.10622e+02 2.10538e-04 DD step 189234999 load imb.: force 20.5% Step Time Lambda 189235000 3784700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98120e+03 1.17821e+04 3.41434e+01 6.05335e+01 -9.00942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33025e+04 -1.48510e+04 -1.23390e+05 3.07528e+04 -9.26369e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 3.05030e+01 2.04033e-04 DD step 189239999 load imb.: force 23.7% Step Time Lambda 189240000 3784800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96783e+03 1.18919e+04 2.15791e+01 5.25818e+01 -8.92615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33438e+04 -1.49655e+04 -1.22637e+05 3.05522e+04 -9.20847e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 -1.67449e+01 2.02352e-04 DD step 189244999 load imb.: force 21.9% Step Time Lambda 189245000 3784900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08445e+03 1.20147e+04 1.14733e+01 7.91556e+01 -8.88091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44441e+04 -1.52050e+04 -1.23268e+05 3.08165e+04 -9.24519e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 6.94007e+01 1.89918e-04 DD step 189249999 load imb.: force 20.0% Step Time Lambda 189250000 3785000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05234e+03 1.18135e+04 1.49800e+01 5.70353e+01 -8.85502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39413e+04 -1.50074e+04 -1.22561e+05 3.08699e+04 -9.16912e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 2.30348e+01 1.91816e-04 DD step 189254999 load imb.: force 20.1% Step Time Lambda 189255000 3785100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22645e+03 1.17349e+04 2.09349e+01 3.95699e+01 -8.96575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31034e+04 -1.49154e+04 -1.22654e+05 3.07654e+04 -9.18891e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -2.56848e+01 1.97925e-04 DD step 189259999 load imb.: force 25.4% Step Time Lambda 189260000 3785200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03882e+03 1.20023e+04 1.32268e+01 4.49600e+01 -8.93606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39115e+04 -1.51296e+04 -1.23302e+05 3.04225e+04 -9.28798e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -7.36005e-01 1.83176e-04 DD step 189264999 load imb.: force 25.8% Step Time Lambda 189265000 3785300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11287e+03 1.19392e+04 2.03903e+01 5.16202e+01 -8.95950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41142e+04 -1.50289e+04 -1.23614e+05 3.10973e+04 -9.25167e+04 Temperature Pressure (bar) Constr. rmsd 3.04571e+02 1.05943e+02 1.97455e-04 DD step 189269999 load imb.: force 23.3% Step Time Lambda 189270000 3785400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13804e+03 1.16783e+04 1.25763e+01 6.74664e+01 -8.95442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31942e+04 -1.49503e+04 -1.22792e+05 3.08725e+04 -9.19199e+04 Temperature Pressure (bar) Constr. rmsd 3.02369e+02 -2.03602e+01 1.95206e-04 DD step 189274999 load imb.: force 23.1% Step Time Lambda 189275000 3785500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12173e+03 1.20097e+04 1.50907e+01 5.63789e+01 -8.94053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34754e+04 -1.50732e+04 -1.22751e+05 3.07495e+04 -9.20015e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 -1.53172e+01 1.97285e-04 DD step 189279999 load imb.: force 21.6% Step Time Lambda 189280000 3785600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02022e+03 1.16773e+04 2.45493e+01 4.17294e+01 -8.94443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38789e+04 -1.50130e+04 -1.23572e+05 3.04486e+04 -9.31238e+04 Temperature Pressure (bar) Constr. rmsd 2.98217e+02 2.79140e+01 2.06361e-04 DD step 189284999 load imb.: force 22.1% Step Time Lambda 189285000 3785700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22419e+03 1.19193e+04 1.34153e+01 7.76898e+01 -8.90923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45289e+04 -1.51531e+04 -1.23540e+05 3.09038e+04 -9.26360e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 1.01569e+01 2.08511e-04 DD step 189289999 load imb.: force 20.9% Step Time Lambda 189290000 3785800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08052e+03 1.17997e+04 6.55303e+00 7.01406e+01 -8.98539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37029e+04 -1.49311e+04 -1.23531e+05 3.07543e+04 -9.27767e+04 Temperature Pressure (bar) Constr. rmsd 3.01211e+02 3.51445e+01 2.06780e-04 DD step 189294999 load imb.: force 21.9% Step Time Lambda 189295000 3785900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98047e+03 1.16644e+04 2.46335e+01 5.48291e+01 -8.94642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35784e+04 -1.50833e+04 -1.23402e+05 3.09204e+04 -9.24811e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 -2.93748e+01 1.98812e-04 DD step 189299999 load imb.: force 21.0% Step Time Lambda 189300000 3786000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22425e+03 1.20375e+04 9.00452e+00 5.28632e+01 -8.91506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45528e+04 -1.51335e+04 -1.23513e+05 3.04012e+04 -9.31121e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 7.73857e+01 2.07836e-04 DD step 189304999 load imb.: force 20.9% Step Time Lambda 189305000 3786100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22505e+03 1.19212e+04 3.91109e+01 4.33091e+01 -8.87320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44269e+04 -1.50821e+04 -1.23012e+05 3.10455e+04 -9.19668e+04 Temperature Pressure (bar) Constr. rmsd 3.04063e+02 4.59349e+01 2.08298e-04 DD step 189309999 load imb.: force 22.4% Step Time Lambda 189310000 3786200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16072e+03 1.21265e+04 2.36648e+01 7.79259e+01 -8.94917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39121e+04 -1.51239e+04 -1.23139e+05 3.10358e+04 -9.21031e+04 Temperature Pressure (bar) Constr. rmsd 3.03968e+02 -4.83961e+01 1.90357e-04 DD step 189314999 load imb.: force 21.2% Step Time Lambda 189315000 3786300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07385e+03 1.19853e+04 2.14189e+01 6.13198e+01 -8.98453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42662e+04 -1.50549e+04 -1.24025e+05 3.05443e+04 -9.34803e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 -6.75050e+01 1.96050e-04 DD step 189319999 load imb.: force 21.1% Step Time Lambda 189320000 3786400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92130e+03 1.22804e+04 3.18475e+01 5.59254e+01 -8.93094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45492e+04 -1.51539e+04 -1.23723e+05 3.04930e+04 -9.32301e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 1.31531e+01 1.91829e-04 DD step 189324999 load imb.: force 21.4% Step Time Lambda 189325000 3786500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98849e+03 1.17738e+04 2.72167e+01 4.35687e+01 -8.89830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39839e+04 -1.49493e+04 -1.23083e+05 3.09044e+04 -9.21787e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 1.22346e+01 1.98690e-04 DD step 189329999 load imb.: force 19.8% Step Time Lambda 189330000 3786600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18283e+03 1.19494e+04 1.97654e+01 5.21324e+01 -9.00781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40430e+04 -1.51190e+04 -1.24036e+05 3.08788e+04 -9.31573e+04 Temperature Pressure (bar) Constr. rmsd 3.02430e+02 1.60118e+01 2.08078e-04 DD step 189334999 load imb.: force 24.6% Step Time Lambda 189335000 3786700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84526e+03 1.17479e+04 2.51340e+01 6.08378e+01 -8.93939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42103e+04 -1.51003e+04 -1.24025e+05 3.03684e+04 -9.36570e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 -8.16087e+00 1.90642e-04 DD step 189339999 load imb.: force 21.0% Step Time Lambda 189340000 3786800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01019e+03 1.19236e+04 2.59682e+01 6.06174e+01 -8.90467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39927e+04 -1.50693e+04 -1.23088e+05 3.08806e+04 -9.22077e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 9.91719e+01 2.02675e-04 Writing checkpoint, step 189341175 at Wed Apr 8 01:37:38 2015 DD step 189344999 load imb.: force 21.4% Step Time Lambda 189345000 3786900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05458e+03 1.17808e+04 4.16665e+01 6.34830e+01 -8.92677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39475e+04 -1.48945e+04 -1.23169e+05 3.02747e+04 -9.28945e+04 Temperature Pressure (bar) Constr. rmsd 2.96514e+02 -3.74616e+01 1.92983e-04 DD step 189349999 load imb.: force 23.0% Step Time Lambda 189350000 3787000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95056e+03 1.18191e+04 2.47123e+01 5.23980e+01 -8.95638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40308e+04 -1.49585e+04 -1.23706e+05 3.07168e+04 -9.29895e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 -2.32769e+01 1.94051e-04 DD step 189354999 load imb.: force 21.1% Step Time Lambda 189355000 3787100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94745e+03 1.18380e+04 9.31507e+00 6.64440e+01 -8.94289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37472e+04 -1.48489e+04 -1.23164e+05 3.04777e+04 -9.26860e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 6.99224e+01 2.04908e-04 DD step 189359999 load imb.: force 22.5% Step Time Lambda 189360000 3787200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04468e+03 1.18054e+04 3.06186e+01 4.97898e+01 -8.93629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38386e+04 -1.49350e+04 -1.23206e+05 3.06441e+04 -9.25618e+04 Temperature Pressure (bar) Constr. rmsd 3.00132e+02 -2.96070e+01 1.93523e-04 DD step 189364999 load imb.: force 22.1% Step Time Lambda 189365000 3787300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89984e+03 1.19268e+04 2.04951e+01 6.21314e+01 -8.81040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48343e+04 -1.51984e+04 -1.23227e+05 3.01973e+04 -9.30301e+04 Temperature Pressure (bar) Constr. rmsd 2.95755e+02 -8.41750e-02 2.13014e-04 DD step 189369999 load imb.: force 21.2% Step Time Lambda 189370000 3787400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05745e+03 1.17331e+04 2.36050e+01 6.42720e+01 -8.93240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33842e+04 -1.49655e+04 -1.22795e+05 3.09633e+04 -9.18320e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 6.04464e+01 2.05827e-04 DD step 189374999 load imb.: force 21.5% Step Time Lambda 189375000 3787500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26529e+03 1.19954e+04 2.67749e+01 5.11622e+01 -8.98170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40027e+04 -1.51369e+04 -1.23618e+05 3.06561e+04 -9.29619e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 2.05319e+01 2.01839e-04 DD step 189379999 load imb.: force 21.2% Step Time Lambda 189380000 3787600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02673e+03 1.20914e+04 1.35609e+01 7.35966e+01 -8.98785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.51828e+04 -1.24287e+05 3.08066e+04 -9.34808e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 -1.05451e+01 1.89122e-04 DD step 189384999 load imb.: force 24.8% Step Time Lambda 189385000 3787700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07170e+03 1.18461e+04 3.47144e+01 8.33221e+01 -8.87821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36680e+04 -1.49920e+04 -1.22406e+05 3.05236e+04 -9.18827e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 4.26103e+00 1.99050e-04 DD step 189389999 load imb.: force 22.9% Step Time Lambda 189390000 3787800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11498e+03 1.17280e+04 3.67539e+01 6.04405e+01 -8.97010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36370e+04 -1.50772e+04 -1.23475e+05 3.15807e+04 -9.18943e+04 Temperature Pressure (bar) Constr. rmsd 3.09305e+02 -5.96154e+01 2.02607e-04 DD step 189394999 load imb.: force 21.3% Step Time Lambda 189395000 3787900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13110e+03 1.20406e+04 7.96121e+00 4.59589e+01 -8.92229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40795e+04 -1.50381e+04 -1.23115e+05 3.01099e+04 -9.30050e+04 Temperature Pressure (bar) Constr. rmsd 2.94899e+02 1.15755e+01 1.97798e-04 DD step 189399999 load imb.: force 21.4% Step Time Lambda 189400000 3788000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81424e+03 1.19590e+04 1.75060e+01 6.41056e+01 -8.93163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36804e+04 -1.49608e+04 -1.23103e+05 3.07269e+04 -9.23757e+04 Temperature Pressure (bar) Constr. rmsd 3.00943e+02 -1.69105e+01 1.94087e-04 DD step 189404999 load imb.: force 21.1% Step Time Lambda 189405000 3788100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91765e+03 1.18822e+04 2.92689e+01 6.61460e+01 -8.89406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35065e+04 -1.49585e+04 -1.22510e+05 3.05400e+04 -9.19704e+04 Temperature Pressure (bar) Constr. rmsd 2.99112e+02 -1.11660e+02 1.86984e-04 DD step 189409999 load imb.: force 27.0% Step Time Lambda 189410000 3788200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31048e+03 1.18089e+04 2.51521e+01 4.84661e+01 -8.96634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37240e+04 -1.50820e+04 -1.23276e+05 3.04725e+04 -9.28040e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 -1.24246e+02 1.94283e-04 DD step 189414999 load imb.: force 24.8% Step Time Lambda 189415000 3788300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16235e+03 1.18715e+04 2.14838e+01 4.88582e+01 -8.94896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41373e+04 -1.50629e+04 -1.23586e+05 3.06266e+04 -9.29591e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 7.60121e+01 2.03788e-04 DD step 189419999 load imb.: force 23.5% Step Time Lambda 189420000 3788400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11113e+03 1.17392e+04 2.42742e+01 6.47972e+01 -8.90203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36593e+04 -1.50540e+04 -1.22794e+05 3.04158e+04 -9.23784e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 1.95004e+01 1.99578e-04 DD step 189424999 load imb.: force 20.2% Step Time Lambda 189425000 3788500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14136e+03 1.17665e+04 1.45181e+01 6.75392e+01 -8.85983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43922e+04 -1.50671e+04 -1.23068e+05 3.05151e+04 -9.25526e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 -4.32621e+01 1.88323e-04 DD step 189429999 load imb.: force 22.6% Step Time Lambda 189430000 3788600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96047e+03 1.18147e+04 1.68556e+01 6.91911e+01 -8.97800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32148e+04 -1.51184e+04 -1.23252e+05 3.02897e+04 -9.29623e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 -6.17450e+00 1.94803e-04 DD step 189434999 load imb.: force 23.2% Step Time Lambda 189435000 3788700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02802e+03 1.17992e+04 1.11428e+01 5.29963e+01 -8.90784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40925e+04 -1.49671e+04 -1.23247e+05 3.07257e+04 -9.25210e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 -1.89766e+01 1.97375e-04 DD step 189439999 load imb.: force 20.5% Step Time Lambda 189440000 3788800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86787e+03 1.17125e+04 1.81954e+01 5.00859e+01 -9.00284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30588e+04 -1.47684e+04 -1.23207e+05 3.03845e+04 -9.28226e+04 Temperature Pressure (bar) Constr. rmsd 2.97589e+02 -1.90133e+01 2.02820e-04 DD step 189444999 load imb.: force 20.8% Step Time Lambda 189445000 3788900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04770e+03 1.20479e+04 2.14288e+01 7.21012e+01 -8.86916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48651e+04 -1.50698e+04 -1.23437e+05 3.08466e+04 -9.25908e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 2.93382e+01 1.96941e-04 DD step 189449999 load imb.: force 21.0% Step Time Lambda 189450000 3789000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18338e+03 1.20587e+04 1.19401e+01 5.69193e+01 -8.91022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37000e+04 -1.52042e+04 -1.22695e+05 3.04488e+04 -9.22466e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 2.84743e+00 1.83845e-04 DD step 189454999 load imb.: force 22.1% Step Time Lambda 189455000 3789100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00328e+03 1.16844e+04 1.61541e+01 4.37512e+01 -8.93228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32243e+04 -1.47858e+04 -1.22585e+05 3.03042e+04 -9.22811e+04 Temperature Pressure (bar) Constr. rmsd 2.96802e+02 1.83292e+01 1.89054e-04 DD step 189459999 load imb.: force 21.0% Step Time Lambda 189460000 3789200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04333e+03 1.18021e+04 1.08601e+01 6.64322e+01 -8.95415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35436e+04 -1.50443e+04 -1.23207e+05 3.02317e+04 -9.29750e+04 Temperature Pressure (bar) Constr. rmsd 2.96092e+02 -4.60316e+01 1.94169e-04 DD step 189464999 load imb.: force 23.2% Step Time Lambda 189465000 3789300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23057e+03 1.20356e+04 1.34903e+01 6.98109e+01 -8.91273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46821e+04 -1.52111e+04 -1.23671e+05 3.07571e+04 -9.29140e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -7.04051e+01 1.93718e-04 DD step 189469999 load imb.: force 20.5% Step Time Lambda 189470000 3789400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11183e+03 1.19454e+04 1.34064e+01 5.92989e+01 -8.95826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37322e+04 -1.50043e+04 -1.23189e+05 3.08961e+04 -9.22930e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 -9.69842e+01 2.00551e-04 DD step 189474999 load imb.: force 20.3% Step Time Lambda 189475000 3789500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04844e+03 1.19075e+04 1.49340e+01 5.42383e+01 -8.89659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40458e+04 -1.50184e+04 -1.23005e+05 3.10736e+04 -9.19314e+04 Temperature Pressure (bar) Constr. rmsd 3.04338e+02 2.47482e+01 1.99786e-04 DD step 189479999 load imb.: force 24.7% Step Time Lambda 189480000 3789600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92400e+03 1.18450e+04 8.57529e+00 5.11301e+01 -8.89096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40025e+04 -1.49442e+04 -1.23028e+05 3.12865e+04 -9.17411e+04 Temperature Pressure (bar) Constr. rmsd 3.06423e+02 1.07737e+02 2.07119e-04 DD step 189484999 load imb.: force 22.3% Step Time Lambda 189485000 3789700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88651e+03 1.16489e+04 1.68827e+01 5.29452e+01 -8.92302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35423e+04 -1.47974e+04 -1.22965e+05 3.07623e+04 -9.22024e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 -4.78915e+01 1.89281e-04 DD step 189489999 load imb.: force 20.4% Step Time Lambda 189490000 3789800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07807e+03 1.20036e+04 1.71519e+01 4.76449e+01 -8.93608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39896e+04 -1.50164e+04 -1.23220e+05 3.09238e+04 -9.22965e+04 Temperature Pressure (bar) Constr. rmsd 3.02871e+02 -5.96142e+00 2.02331e-04 DD step 189494999 load imb.: force 20.3% Step Time Lambda 189495000 3789900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39501e+03 1.18737e+04 1.82695e+01 4.57709e+01 -8.93087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.51517e+04 -1.23317e+05 3.05915e+04 -9.27259e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 -7.96595e+01 1.94508e-04 DD step 189499999 load imb.: force 23.2% Step Time Lambda 189500000 3790000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95944e+03 1.19966e+04 1.25145e+01 7.13163e+01 -8.89564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42668e+04 -1.50590e+04 -1.23242e+05 3.07676e+04 -9.24747e+04 Temperature Pressure (bar) Constr. rmsd 3.01342e+02 1.39187e+02 1.99252e-04 DD step 189504999 load imb.: force 20.9% Step Time Lambda 189505000 3790100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00418e+03 1.19553e+04 2.05087e+01 4.95964e+01 -8.95853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39100e+04 -1.50977e+04 -1.23563e+05 3.12185e+04 -9.23449e+04 Temperature Pressure (bar) Constr. rmsd 3.05758e+02 -5.32140e+01 2.09522e-04 DD step 189509999 load imb.: force 19.0% Step Time Lambda 189510000 3790200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09636e+03 1.17995e+04 1.18962e+01 5.65258e+01 -8.89184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41401e+04 -1.50529e+04 -1.23147e+05 3.04706e+04 -9.26766e+04 Temperature Pressure (bar) Constr. rmsd 2.98432e+02 -5.27778e+01 1.89450e-04 DD step 189514999 load imb.: force 23.3% Step Time Lambda 189515000 3790300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21135e+03 1.19755e+04 1.59397e+01 5.25734e+01 -8.93596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41836e+04 -1.49999e+04 -1.23288e+05 3.05976e+04 -9.26902e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 4.23961e+01 1.94959e-04 DD step 189519999 load imb.: force 24.1% Step Time Lambda 189520000 3790400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83519e+03 1.20103e+04 1.98455e+01 4.46061e+01 -8.93516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44815e+04 -1.50587e+04 -1.23982e+05 3.01266e+04 -9.38553e+04 Temperature Pressure (bar) Constr. rmsd 2.95063e+02 -6.16683e+01 1.99490e-04 DD step 189524999 load imb.: force 19.6% Step Time Lambda 189525000 3790500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20362e+03 1.19658e+04 2.16870e+01 6.81895e+01 -8.90773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43181e+04 -1.50267e+04 -1.23163e+05 3.06555e+04 -9.25073e+04 Temperature Pressure (bar) Constr. rmsd 3.00244e+02 2.84740e+01 1.98212e-04 DD step 189529999 load imb.: force 23.2% Step Time Lambda 189530000 3790600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98264e+03 1.20765e+04 2.26251e+01 7.63901e+01 -8.89676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43967e+04 -1.51988e+04 -1.23405e+05 3.07158e+04 -9.26891e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 -1.72585e+01 1.95160e-04 DD step 189534999 load imb.: force 22.1% Step Time Lambda 189535000 3790700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14171e+03 1.16574e+04 1.66422e+01 8.26305e+01 -8.88624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37151e+04 -1.48282e+04 -1.22507e+05 3.05903e+04 -9.19170e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 -2.06584e+00 1.95139e-04 DD step 189539999 load imb.: force 20.6% Step Time Lambda 189540000 3790800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79356e+03 1.16709e+04 1.33144e+01 8.79540e+01 -8.92589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36855e+04 -1.48715e+04 -1.23250e+05 3.07112e+04 -9.25389e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 8.38324e+00 1.92160e-04 DD step 189544999 load imb.: force 23.2% Step Time Lambda 189545000 3790900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07344e+03 1.15887e+04 1.76226e+01 6.17284e+01 -8.91867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40307e+04 -1.48533e+04 -1.23329e+05 3.06455e+04 -9.26838e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 3.63987e+01 1.82824e-04 DD step 189549999 load imb.: force 22.2% Step Time Lambda 189550000 3791000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25272e+03 1.18636e+04 2.35557e+01 4.87364e+01 -8.95829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42598e+04 -1.50676e+04 -1.23722e+05 2.99668e+04 -9.37549e+04 Temperature Pressure (bar) Constr. rmsd 2.93498e+02 3.17245e+00 1.79974e-04 DD step 189554999 load imb.: force 22.1% Step Time Lambda 189555000 3791100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02577e+03 1.19718e+04 2.01834e+01 4.53163e+01 -8.91446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39225e+04 -1.50020e+04 -1.23006e+05 3.03498e+04 -9.26562e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 -9.94723e+01 1.95800e-04 DD step 189559999 load imb.: force 22.3% Step Time Lambda 189560000 3791200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08411e+03 1.21953e+04 1.22219e+01 9.34515e+01 -8.98831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43143e+04 -1.51182e+04 -1.23931e+05 3.05782e+04 -9.33523e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 8.56516e+00 2.01632e-04 DD step 189564999 load imb.: force 27.2% Step Time Lambda 189565000 3791300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13731e+03 1.20298e+04 2.90163e+01 1.02242e+02 -8.87453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42371e+04 -1.50714e+04 -1.22755e+05 3.07793e+04 -9.19761e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -2.32060e+00 2.02003e-04 DD step 189569999 load imb.: force 20.3% Step Time Lambda 189570000 3791400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08968e+03 1.21568e+04 1.45340e+01 5.54515e+01 -8.92965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41086e+04 -1.51123e+04 -1.23201e+05 3.07085e+04 -9.24924e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 -1.40159e+01 1.87197e-04 DD step 189574999 load imb.: force 24.7% Step Time Lambda 189575000 3791500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13520e+03 1.20396e+04 1.16940e+01 3.64600e+01 -8.91805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46904e+04 -1.52175e+04 -1.23866e+05 3.07521e+04 -9.31134e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 3.98549e+01 2.00794e-04 DD step 189579999 load imb.: force 21.7% Step Time Lambda 189580000 3791600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20809e+03 1.16939e+04 2.04325e+01 5.95956e+01 -8.94316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43177e+04 -1.51346e+04 -1.23902e+05 3.09511e+04 -9.29507e+04 Temperature Pressure (bar) Constr. rmsd 3.03139e+02 -5.45995e+00 1.91577e-04 DD step 189584999 load imb.: force 18.8% Step Time Lambda 189585000 3791700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95170e+03 1.17251e+04 6.79741e+00 6.16280e+01 -8.93395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39786e+04 -1.48768e+04 -1.23450e+05 3.09510e+04 -9.24986e+04 Temperature Pressure (bar) Constr. rmsd 3.03138e+02 -6.48794e+00 2.04646e-04 DD step 189589999 load imb.: force 22.8% Step Time Lambda 189590000 3791800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04205e+03 1.17493e+04 1.96320e+01 7.50522e+01 -8.90529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39027e+04 -1.49676e+04 -1.23037e+05 3.04729e+04 -9.25642e+04 Temperature Pressure (bar) Constr. rmsd 2.98455e+02 3.36601e+01 2.03572e-04 DD step 189594999 load imb.: force 19.9% Step Time Lambda 189595000 3791900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05719e+03 1.18579e+04 3.10571e+01 8.33419e+01 -8.91044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41857e+04 -1.51921e+04 -1.23453e+05 3.09425e+04 -9.25101e+04 Temperature Pressure (bar) Constr. rmsd 3.03054e+02 9.91090e+00 1.86235e-04 DD step 189599999 load imb.: force 21.8% Step Time Lambda 189600000 3792000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05257e+03 1.18540e+04 1.42364e+01 5.83767e+01 -8.87667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46639e+04 -1.50630e+04 -1.23514e+05 3.04714e+04 -9.30430e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 5.76984e+00 1.94987e-04 DD step 189604999 load imb.: force 26.1% Step Time Lambda 189605000 3792100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94913e+03 1.20168e+04 1.03754e+01 4.11457e+01 -8.97194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39952e+04 -1.51181e+04 -1.23815e+05 3.04122e+04 -9.34031e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -1.44115e+02 1.96634e-04 DD step 189609999 load imb.: force 23.0% Step Time Lambda 189610000 3792200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21746e+03 1.17703e+04 1.59647e+01 6.30228e+01 -8.97322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37372e+04 -1.50187e+04 -1.23421e+05 3.09366e+04 -9.24848e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 -7.54326e+01 1.93691e-04 DD step 189614999 load imb.: force 20.4% Step Time Lambda 189615000 3792300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09032e+03 1.18890e+04 1.05643e+01 7.77718e+01 -8.96128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39093e+04 -1.50680e+04 -1.23522e+05 3.09319e+04 -9.25906e+04 Temperature Pressure (bar) Constr. rmsd 3.02950e+02 2.43923e+01 1.88819e-04 DD step 189619999 load imb.: force 25.4% Step Time Lambda 189620000 3792400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01297e+03 1.18803e+04 8.76710e+00 7.48897e+01 -8.94294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39328e+04 -1.49914e+04 -1.23377e+05 3.06259e+04 -9.27509e+04 Temperature Pressure (bar) Constr. rmsd 2.99953e+02 8.08405e+00 1.95606e-04 DD step 189624999 load imb.: force 23.1% Step Time Lambda 189625000 3792500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96638e+03 1.20618e+04 1.56850e+01 5.58256e+01 -8.90250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45370e+04 -1.50894e+04 -1.23552e+05 3.05585e+04 -9.29932e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 6.38548e+01 1.97724e-04 DD step 189629999 load imb.: force 20.7% Step Time Lambda 189630000 3792600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25501e+03 1.20015e+04 2.01128e+01 5.93044e+01 -8.95161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43644e+04 -1.51264e+04 -1.23671e+05 3.05576e+04 -9.31132e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 3.14833e+01 1.90166e-04 DD step 189634999 load imb.: force 21.1% Step Time Lambda 189635000 3792700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08889e+03 1.19671e+04 2.03132e+01 4.79109e+01 -8.95393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44896e+04 -1.51109e+04 -1.24016e+05 3.07729e+04 -9.32428e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 5.49095e+01 1.99364e-04 DD step 189639999 load imb.: force 21.5% Step Time Lambda 189640000 3792800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12771e+03 1.18645e+04 2.94309e+01 5.26763e+01 -8.95043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37155e+04 -1.49763e+04 -1.23122e+05 3.02481e+04 -9.28738e+04 Temperature Pressure (bar) Constr. rmsd 2.96253e+02 -6.15550e+00 2.03682e-04 DD step 189644999 load imb.: force 20.6% Step Time Lambda 189645000 3792900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00403e+03 1.20035e+04 1.24078e+01 4.49139e+01 -8.94988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40010e+04 -1.51377e+04 -1.23573e+05 3.06566e+04 -9.29159e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 -1.07234e+02 1.95927e-04 DD step 189649999 load imb.: force 23.8% Step Time Lambda 189650000 3793000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09786e+03 1.18262e+04 1.52123e+01 5.64658e+01 -8.92906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40192e+04 -1.49540e+04 -1.23268e+05 3.05110e+04 -9.27570e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 4.76914e+01 1.92818e-04 DD step 189654999 load imb.: force 18.7% Step Time Lambda 189655000 3793100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10375e+03 1.17144e+04 1.05311e+01 5.21839e+01 -8.89884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41628e+04 -1.47559e+04 -1.23026e+05 2.99846e+04 -9.30415e+04 Temperature Pressure (bar) Constr. rmsd 2.93673e+02 7.52418e+01 1.97575e-04 DD step 189659999 load imb.: force 21.6% Step Time Lambda 189660000 3793200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09339e+03 1.19348e+04 2.30410e+01 6.49677e+01 -8.94998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41039e+04 -1.51059e+04 -1.23593e+05 3.06551e+04 -9.29383e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 1.13428e+02 2.01929e-04 DD step 189664999 load imb.: force 22.9% Step Time Lambda 189665000 3793300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01889e+03 1.18088e+04 1.67998e+01 4.47466e+01 -8.87544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39706e+04 -1.49435e+04 -1.22779e+05 3.05889e+04 -9.21904e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -6.88748e+01 2.01788e-04 DD step 189669999 load imb.: force 22.1% Step Time Lambda 189670000 3793400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98529e+03 1.18335e+04 1.54757e+01 6.96421e+01 -8.96458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38429e+04 -1.50040e+04 -1.23589e+05 3.07419e+04 -9.28468e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 -2.21413e+01 2.02494e-04 DD step 189674999 load imb.: force 20.5% Step Time Lambda 189675000 3793500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09555e+03 1.19648e+04 7.79307e+00 7.43046e+01 -8.88423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46583e+04 -1.51585e+04 -1.23517e+05 3.11632e+04 -9.23534e+04 Temperature Pressure (bar) Constr. rmsd 3.05215e+02 8.00874e+01 1.93928e-04 DD step 189679999 load imb.: force 20.2% Step Time Lambda 189680000 3793600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08128e+03 1.19241e+04 1.52523e+01 7.45368e+01 -8.88651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37500e+04 -1.51222e+04 -1.22642e+05 3.08762e+04 -9.17658e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 -2.01691e+01 2.06099e-04 DD step 189684999 load imb.: force 20.2% Step Time Lambda 189685000 3793700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06908e+03 1.17461e+04 1.07016e+01 6.48241e+01 -8.94122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31750e+04 -1.52170e+04 -1.22914e+05 3.10959e+04 -9.18176e+04 Temperature Pressure (bar) Constr. rmsd 3.04556e+02 -7.75239e+00 2.02139e-04 DD step 189689999 load imb.: force 21.6% Step Time Lambda 189690000 3793800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10567e+03 1.17165e+04 1.79828e+01 5.81017e+01 -8.90152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40713e+04 -1.49106e+04 -1.23099e+05 3.06190e+04 -9.24798e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 1.17699e+02 1.97148e-04 DD step 189694999 load imb.: force 19.9% Step Time Lambda 189695000 3793900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11865e+03 1.18353e+04 2.40124e+01 6.46061e+01 -8.95298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34807e+04 -1.50409e+04 -1.23009e+05 3.10132e+04 -9.19957e+04 Temperature Pressure (bar) Constr. rmsd 3.03747e+02 2.33213e+01 2.03653e-04 DD step 189699999 load imb.: force 22.2% Step Time Lambda 189700000 3794000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12273e+03 1.19752e+04 1.34552e+01 9.07601e+01 -8.92117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41867e+04 -1.52330e+04 -1.23429e+05 3.06266e+04 -9.28027e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 7.01436e+00 2.07696e-04 DD step 189704999 load imb.: force 21.6% Step Time Lambda 189705000 3794100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00073e+03 1.20690e+04 2.04652e+01 4.23015e+01 -8.91213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47524e+04 -1.51047e+04 -1.23846e+05 3.08073e+04 -9.30385e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 2.66244e+01 1.94099e-04 DD step 189709999 load imb.: force 20.6% Step Time Lambda 189710000 3794200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15046e+03 1.19518e+04 2.17183e+01 5.74904e+01 -8.91257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37167e+04 -1.51436e+04 -1.22805e+05 3.06443e+04 -9.21603e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 -5.61948e+01 1.97511e-04 DD step 189714999 load imb.: force 25.1% Step Time Lambda 189715000 3794300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11291e+03 1.20646e+04 1.43343e+01 5.76860e+01 -8.95453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43253e+04 -1.52707e+04 -1.23892e+05 3.07311e+04 -9.31607e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -6.11049e+01 1.99982e-04 DD step 189719999 load imb.: force 21.5% Step Time Lambda 189720000 3794400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29752e+03 1.19079e+04 2.50500e+01 7.10288e+01 -8.93523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36747e+04 -1.50874e+04 -1.22813e+05 3.06614e+04 -9.21515e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -2.72137e+01 1.95139e-04 DD step 189724999 load imb.: force 22.9% Step Time Lambda 189725000 3794500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02940e+03 1.19950e+04 2.30154e+01 6.96381e+01 -8.88802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38707e+04 -1.49811e+04 -1.22615e+05 3.08681e+04 -9.17468e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 9.63746e+00 1.91812e-04 DD step 189729999 load imb.: force 24.8% Step Time Lambda 189730000 3794600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92357e+03 1.20791e+04 2.01978e+01 5.57250e+01 -8.95794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40949e+04 -1.50199e+04 -1.23616e+05 3.07753e+04 -9.28404e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 -1.01965e+02 1.95218e-04 DD step 189734999 load imb.: force 19.7% Step Time Lambda 189735000 3794700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00973e+03 1.18810e+04 1.18070e+01 6.94274e+01 -8.96110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38433e+04 -1.50054e+04 -1.23488e+05 3.05259e+04 -9.29618e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 6.99340e+01 1.91778e-04 DD step 189739999 load imb.: force 22.6% Step Time Lambda 189740000 3794800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99392e+03 1.16961e+04 2.97739e+01 5.23583e+01 -8.92184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35378e+04 -1.47119e+04 -1.22696e+05 3.06971e+04 -9.19989e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 4.99134e+01 1.90315e-04 DD step 189744999 load imb.: force 21.6% Step Time Lambda 189745000 3794900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11792e+03 1.19529e+04 2.54591e+01 6.95811e+01 -8.84791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38083e+04 -1.50825e+04 -1.22204e+05 3.02051e+04 -9.19989e+04 Temperature Pressure (bar) Constr. rmsd 2.95832e+02 -2.36832e+01 1.97564e-04 DD step 189749999 load imb.: force 20.1% Step Time Lambda 189750000 3795000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96130e+03 1.20615e+04 2.78222e+01 6.88163e+01 -8.86626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44074e+04 -1.50549e+04 -1.23006e+05 3.06898e+04 -9.23158e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 1.39860e+02 1.88856e-04 DD step 189754999 load imb.: force 25.1% Step Time Lambda 189755000 3795100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03148e+03 1.20352e+04 3.71668e+01 6.36794e+01 -8.91882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37656e+04 -1.50244e+04 -1.22811e+05 3.05045e+04 -9.23062e+04 Temperature Pressure (bar) Constr. rmsd 2.98764e+02 -1.04438e+02 1.93263e-04 DD step 189759999 load imb.: force 20.2% Step Time Lambda 189760000 3795200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30458e+03 1.18807e+04 2.26895e+01 5.22538e+01 -8.95512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38398e+04 -1.50466e+04 -1.23177e+05 3.07351e+04 -9.24422e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 1.27496e+01 2.10652e-04 DD step 189764999 load imb.: force 20.8% Step Time Lambda 189765000 3795300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97725e+03 1.19665e+04 2.53548e+01 5.52651e+01 -8.87041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40633e+04 -1.50199e+04 -1.22763e+05 2.99239e+04 -9.28391e+04 Temperature Pressure (bar) Constr. rmsd 2.93078e+02 -2.71772e+01 1.83246e-04 DD step 189769999 load imb.: force 22.2% Step Time Lambda 189770000 3795400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85793e+03 1.19479e+04 2.22710e+01 5.18170e+01 -8.95850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42892e+04 -1.50777e+04 -1.24072e+05 3.06047e+04 -9.34673e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 1.30033e+01 1.92182e-04 DD step 189774999 load imb.: force 21.7% Step Time Lambda 189775000 3795500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00147e+03 1.20406e+04 1.02445e+01 5.47045e+01 -8.89448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47881e+04 -1.51109e+04 -1.23737e+05 3.05268e+04 -9.32099e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 7.93519e+01 1.96625e-04 DD step 189779999 load imb.: force 20.2% Step Time Lambda 189780000 3795600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94202e+03 1.16167e+04 2.60822e+01 6.40103e+01 -8.86149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38511e+04 -1.50016e+04 -1.22819e+05 3.03337e+04 -9.24850e+04 Temperature Pressure (bar) Constr. rmsd 2.97092e+02 -4.44535e+01 1.91317e-04 DD step 189784999 load imb.: force 24.7% Step Time Lambda 189785000 3795700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95428e+03 1.16345e+04 2.28748e+01 5.82891e+01 -8.89252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36673e+04 -1.48311e+04 -1.22754e+05 3.07225e+04 -9.20312e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 -2.75644e+01 1.94885e-04 DD step 189789999 load imb.: force 28.7% Step Time Lambda 189790000 3795800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15394e+03 1.18336e+04 2.08374e+01 5.87654e+01 -8.93069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42336e+04 -1.51376e+04 -1.23611e+05 3.03889e+04 -9.32220e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 -1.86939e+01 1.99619e-04 DD step 189794999 load imb.: force 21.3% Step Time Lambda 189795000 3795900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10330e+03 1.19670e+04 2.25176e+01 6.33466e+01 -8.97433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33856e+04 -1.49310e+04 -1.22904e+05 3.08054e+04 -9.20984e+04 Temperature Pressure (bar) Constr. rmsd 3.01711e+02 -1.20069e+01 1.95449e-04 Writing checkpoint, step 189798215 at Wed Apr 8 01:52:38 2015 DD step 189799999 load imb.: force 21.8% Step Time Lambda 189800000 3796000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94660e+03 1.18120e+04 1.01681e+01 6.32095e+01 -8.85366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36188e+04 -1.48716e+04 -1.22195e+05 3.07548e+04 -9.14404e+04 Temperature Pressure (bar) Constr. rmsd 3.01215e+02 2.78064e+01 2.01151e-04 DD step 189804999 load imb.: force 23.2% Step Time Lambda 189805000 3796100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95593e+03 1.20045e+04 2.60479e+01 6.26343e+01 -8.89547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42949e+04 -1.51842e+04 -1.23385e+05 3.07526e+04 -9.26320e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 3.50103e+01 1.95036e-04 DD step 189809999 load imb.: force 21.4% Step Time Lambda 189810000 3796200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06183e+03 1.20500e+04 2.14243e+01 5.14804e+01 -8.95162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43969e+04 -1.50320e+04 -1.23760e+05 3.09964e+04 -9.27639e+04 Temperature Pressure (bar) Constr. rmsd 3.03582e+02 -6.22159e+01 1.96576e-04 DD step 189814999 load imb.: force 21.1% Step Time Lambda 189815000 3796300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97321e+03 1.18803e+04 2.78508e+01 5.10853e+01 -8.92583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36771e+04 -1.49716e+04 -1.22975e+05 3.05337e+04 -9.24409e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 1.16010e+01 1.94511e-04 DD step 189819999 load imb.: force 23.7% Step Time Lambda 189820000 3796400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04056e+03 1.17196e+04 2.46338e+01 6.13324e+01 -8.95015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.49476e+04 -1.24028e+05 3.05888e+04 -9.34388e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 9.72462e+00 1.94231e-04 DD step 189824999 load imb.: force 21.5% Step Time Lambda 189825000 3796500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06499e+03 1.18134e+04 2.37886e+01 7.87339e+01 -8.91620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38027e+04 -1.50629e+04 -1.23047e+05 3.06379e+04 -9.24087e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 -4.06414e+01 1.94923e-04 DD step 189829999 load imb.: force 21.2% Step Time Lambda 189830000 3796600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03811e+03 1.17783e+04 2.60950e+01 5.56682e+01 -8.95673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38445e+04 -1.49082e+04 -1.23422e+05 3.08273e+04 -9.25946e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 -5.44717e+01 2.07477e-04 DD step 189834999 load imb.: force 23.1% Step Time Lambda 189835000 3796700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11580e+03 1.18299e+04 1.57973e+01 5.63154e+01 -8.94146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37977e+04 -1.49737e+04 -1.23168e+05 3.03694e+04 -9.27988e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 1.12023e+02 1.92737e-04 DD step 189839999 load imb.: force 21.3% Step Time Lambda 189840000 3796800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07376e+03 1.19758e+04 1.55176e+01 6.18820e+01 -8.93617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40275e+04 -1.50410e+04 -1.23303e+05 3.06765e+04 -9.26267e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 -6.86920e+01 2.00181e-04 DD step 189844999 load imb.: force 21.5% Step Time Lambda 189845000 3796900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11322e+03 1.19155e+04 1.48910e+01 5.29144e+01 -8.91236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38917e+04 -1.49825e+04 -1.22901e+05 3.08159e+04 -9.20855e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 -3.89414e+01 2.03469e-04 DD step 189849999 load imb.: force 22.9% Step Time Lambda 189850000 3797000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02536e+03 1.19481e+04 1.44923e+01 7.66018e+01 -8.90727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39186e+04 -1.49876e+04 -1.22914e+05 3.06639e+04 -9.22506e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 4.75908e+01 2.05053e-04 DD step 189854999 load imb.: force 24.5% Step Time Lambda 189855000 3797100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90660e+03 1.17390e+04 1.95175e+01 8.39470e+01 -8.92634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38858e+04 -1.48718e+04 -1.23272e+05 3.09254e+04 -9.23465e+04 Temperature Pressure (bar) Constr. rmsd 3.02887e+02 6.54155e+01 2.00757e-04 DD step 189859999 load imb.: force 21.3% Step Time Lambda 189860000 3797200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02527e+03 1.19995e+04 1.97413e+01 6.73419e+01 -8.94365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38010e+04 -1.49667e+04 -1.23092e+05 3.08661e+04 -9.22262e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 6.82676e+01 1.95539e-04 DD step 189864999 load imb.: force 20.8% Step Time Lambda 189865000 3797300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19131e+03 1.20327e+04 1.97440e+01 5.97287e+01 -8.89893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42613e+04 -1.49774e+04 -1.22924e+05 3.07026e+04 -9.22218e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 3.24676e+01 2.02466e-04 DD step 189869999 load imb.: force 25.2% Step Time Lambda 189870000 3797400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99349e+03 1.19637e+04 1.91061e+01 7.60502e+01 -8.98373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36359e+04 -1.51035e+04 -1.23524e+05 3.07327e+04 -9.27917e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -9.95327e+01 1.94459e-04 DD step 189874999 load imb.: force 22.4% Step Time Lambda 189875000 3797500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92595e+03 1.17711e+04 2.05455e+01 5.49305e+01 -8.89188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37049e+04 -1.47929e+04 -1.22644e+05 3.05601e+04 -9.20840e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 2.14398e+00 1.96782e-04 DD step 189879999 load imb.: force 20.7% Step Time Lambda 189880000 3797600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86806e+03 1.19869e+04 1.29989e+01 6.29744e+01 -8.94486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40168e+04 -1.50739e+04 -1.23608e+05 3.09667e+04 -9.26416e+04 Temperature Pressure (bar) Constr. rmsd 3.03291e+02 -9.60866e+01 2.03116e-04 DD step 189884999 load imb.: force 21.1% Step Time Lambda 189885000 3797700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11939e+03 1.17197e+04 1.14611e+01 7.33169e+01 -8.88859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40626e+04 -1.49372e+04 -1.22962e+05 3.06643e+04 -9.22976e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 1.03463e+02 1.98931e-04 DD step 189889999 load imb.: force 20.7% Step Time Lambda 189890000 3797800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16642e+03 1.18860e+04 1.04894e+01 5.05214e+01 -8.95877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39658e+04 -1.49352e+04 -1.23375e+05 3.06361e+04 -9.27391e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 1.03138e+00 1.98927e-04 DD step 189894999 load imb.: force 22.9% Step Time Lambda 189895000 3797900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99209e+03 1.18335e+04 1.65638e+01 7.72381e+01 -8.91925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43406e+04 -1.49503e+04 -1.23564e+05 3.06062e+04 -9.29578e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 1.42718e+01 1.95362e-04 DD step 189899999 load imb.: force 20.6% Step Time Lambda 189900000 3798000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08566e+03 1.17549e+04 1.55834e+01 8.25114e+01 -8.94331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35974e+04 -1.47658e+04 -1.22858e+05 3.06272e+04 -9.22303e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 4.40013e+01 1.89659e-04 DD step 189904999 load imb.: force 22.0% Step Time Lambda 189905000 3798100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90092e+03 1.18902e+04 1.03842e+01 5.88559e+01 -8.95850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39140e+04 -1.49065e+04 -1.23545e+05 3.06017e+04 -9.29434e+04 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 -1.76957e+00 1.93276e-04 DD step 189909999 load imb.: force 23.2% Step Time Lambda 189910000 3798200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11631e+03 1.17240e+04 1.07242e+01 5.64833e+01 -8.89128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34691e+04 -1.49974e+04 -1.22472e+05 3.02074e+04 -9.22644e+04 Temperature Pressure (bar) Constr. rmsd 2.95855e+02 -1.33037e+01 1.88945e-04 DD step 189914999 load imb.: force 22.7% Step Time Lambda 189915000 3798300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99171e+03 1.19552e+04 7.88946e+00 6.39316e+01 -8.90543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44121e+04 -1.50108e+04 -1.23458e+05 3.06248e+04 -9.28336e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 3.62824e+01 1.97706e-04 DD step 189919999 load imb.: force 20.9% Step Time Lambda 189920000 3798400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99978e+03 1.18154e+04 1.12975e+01 5.93857e+01 -8.87801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38545e+04 -1.49638e+04 -1.22713e+05 3.06326e+04 -9.20800e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -1.32353e+01 1.98026e-04 DD step 189924999 load imb.: force 20.5% Step Time Lambda 189925000 3798500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01881e+03 1.19223e+04 2.97857e+01 7.73222e+01 -8.95390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38331e+04 -1.49696e+04 -1.23294e+05 3.11938e+04 -9.20998e+04 Temperature Pressure (bar) Constr. rmsd 3.05515e+02 1.07976e+02 1.88854e-04 DD step 189929999 load imb.: force 22.6% Step Time Lambda 189930000 3798600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81936e+03 1.17920e+04 1.25106e+01 6.59269e+01 -8.86955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38214e+04 -1.48994e+04 -1.22727e+05 3.09717e+04 -9.17548e+04 Temperature Pressure (bar) Constr. rmsd 3.03340e+02 9.63736e+00 2.01520e-04 DD step 189934999 load imb.: force 23.8% Step Time Lambda 189935000 3798700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03455e+03 1.17238e+04 2.53808e+01 7.83986e+01 -8.93889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35311e+04 -1.50295e+04 -1.23087e+05 3.02790e+04 -9.28084e+04 Temperature Pressure (bar) Constr. rmsd 2.96555e+02 2.45571e+01 1.96035e-04 DD step 189939999 load imb.: force 21.7% Step Time Lambda 189940000 3798800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96622e+03 1.16405e+04 2.08180e+01 5.77539e+01 -8.88263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38194e+04 -1.48440e+04 -1.22804e+05 3.10236e+04 -9.17808e+04 Temperature Pressure (bar) Constr. rmsd 3.03848e+02 1.84399e+01 2.15910e-04 DD step 189944999 load imb.: force 24.0% Step Time Lambda 189945000 3798900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93918e+03 1.18243e+04 4.96029e+00 4.60507e+01 -8.93947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40100e+04 -1.49867e+04 -1.23577e+05 3.07470e+04 -9.28298e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 4.23148e+01 2.05567e-04 DD step 189949999 load imb.: force 20.7% Step Time Lambda 189950000 3799000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05864e+03 1.19831e+04 1.17102e+01 4.66407e+01 -8.86417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40802e+04 -1.51604e+04 -1.22782e+05 3.06502e+04 -9.21320e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 5.96734e+01 2.01415e-04 DD step 189954999 load imb.: force 23.1% Step Time Lambda 189955000 3799100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96536e+03 1.19090e+04 2.02575e+01 7.68960e+01 -8.84294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42549e+04 -1.49976e+04 -1.22710e+05 3.07364e+04 -9.19741e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 -1.28431e+01 1.95710e-04 DD step 189959999 load imb.: force 19.8% Step Time Lambda 189960000 3799200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95301e+03 1.19355e+04 3.45817e+01 4.45110e+01 -8.91948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33110e+04 -1.50481e+04 -1.22586e+05 3.00262e+04 -9.25600e+04 Temperature Pressure (bar) Constr. rmsd 2.94080e+02 4.33968e+01 1.96199e-04 DD step 189964999 load imb.: force 21.1% Step Time Lambda 189965000 3799300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98142e+03 1.20646e+04 1.26438e+01 8.90595e+01 -8.88055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44139e+04 -1.51138e+04 -1.23185e+05 3.07426e+04 -9.24429e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 5.49042e+00 2.03192e-04 DD step 189969999 load imb.: force 22.5% Step Time Lambda 189970000 3799400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92342e+03 1.18594e+04 1.53588e+01 4.71781e+01 -8.97706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37579e+04 -1.49876e+04 -1.23671e+05 3.05756e+04 -9.30951e+04 Temperature Pressure (bar) Constr. rmsd 2.99461e+02 8.65806e+01 1.96397e-04 DD step 189974999 load imb.: force 20.2% Step Time Lambda 189975000 3799500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31036e+03 1.19448e+04 1.43604e+01 5.27026e+01 -8.96368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38541e+04 -1.51258e+04 -1.23294e+05 3.01021e+04 -9.31923e+04 Temperature Pressure (bar) Constr. rmsd 2.94823e+02 -2.29769e+01 1.96611e-04 DD step 189979999 load imb.: force 25.5% Step Time Lambda 189980000 3799600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91047e+03 1.19122e+04 1.25180e+01 3.97755e+01 -8.95104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36909e+04 -1.50782e+04 -1.23404e+05 3.04635e+04 -9.29410e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 6.41031e+01 2.04826e-04 DD step 189984999 load imb.: force 20.6% Step Time Lambda 189985000 3799700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91020e+03 1.18742e+04 1.16902e+01 4.97303e+01 -8.92938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35069e+04 -1.50310e+04 -1.22986e+05 3.09480e+04 -9.20379e+04 Temperature Pressure (bar) Constr. rmsd 3.03108e+02 3.34246e+01 2.02710e-04 DD step 189989999 load imb.: force 25.2% Step Time Lambda 189990000 3799800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94479e+03 1.19227e+04 2.24927e+01 6.53614e+01 -8.88802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37205e+04 -1.49151e+04 -1.22560e+05 3.04330e+04 -9.21275e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 9.01292e+01 2.05069e-04 DD step 189994999 load imb.: force 21.8% Step Time Lambda 189995000 3799900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98749e+03 1.20153e+04 2.40038e+01 6.56324e+01 -8.92981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40920e+04 -1.49920e+04 -1.23290e+05 3.05294e+04 -9.27603e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -1.11269e+01 1.92088e-04 DD step 189999999 load imb.: force 22.1% Step Time Lambda 190000000 3800000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91240e+03 1.16631e+04 1.46132e+01 6.02130e+01 -8.96782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31277e+04 -1.49356e+04 -1.23091e+05 3.13125e+04 -9.17787e+04 Temperature Pressure (bar) Constr. rmsd 3.06678e+02 3.10435e+01 2.03316e-04 DD step 190004999 load imb.: force 19.8% Step Time Lambda 190005000 3800100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22444e+03 1.17569e+04 1.68052e+01 6.96684e+01 -8.98712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40525e+04 -1.49124e+04 -1.23768e+05 3.08040e+04 -9.29643e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 8.29049e+01 2.03901e-04 DD step 190009999 load imb.: force 22.6% Step Time Lambda 190010000 3800200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20806e+03 1.18889e+04 2.36523e+01 7.47037e+01 -8.97803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38576e+04 -1.49944e+04 -1.23437e+05 3.04327e+04 -9.30043e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 -3.16860e+01 1.91112e-04 DD step 190014999 load imb.: force 19.8% Step Time Lambda 190015000 3800300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26107e+03 1.18492e+04 2.32338e+01 7.30050e+01 -8.89700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38316e+04 -1.50112e+04 -1.22606e+05 3.05777e+04 -9.20287e+04 Temperature Pressure (bar) Constr. rmsd 2.99481e+02 9.36506e+01 1.95224e-04 DD step 190019999 load imb.: force 21.1% Step Time Lambda 190020000 3800400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01815e+03 1.20600e+04 1.84308e+01 7.19717e+01 -8.90855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41861e+04 -1.50674e+04 -1.23171e+05 3.12952e+04 -9.18754e+04 Temperature Pressure (bar) Constr. rmsd 3.06509e+02 -2.49175e+01 2.09396e-04 DD step 190024999 load imb.: force 22.1% Step Time Lambda 190025000 3800500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97212e+03 1.17643e+04 2.97373e+01 7.11579e+01 -8.94813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34335e+04 -1.49290e+04 -1.23006e+05 3.06947e+04 -9.23118e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 3.61648e+01 1.94049e-04 DD step 190029999 load imb.: force 21.2% Step Time Lambda 190030000 3800600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98510e+03 1.17366e+04 3.30600e+01 4.88894e+01 -8.97218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31080e+04 -1.48113e+04 -1.22837e+05 3.02983e+04 -9.25391e+04 Temperature Pressure (bar) Constr. rmsd 2.96745e+02 -7.79225e+00 1.95490e-04 DD step 190034999 load imb.: force 20.2% Step Time Lambda 190035000 3800700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95949e+03 1.18417e+04 2.25548e+01 6.01609e+01 -8.98943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35951e+04 -1.50649e+04 -1.23670e+05 3.07742e+04 -9.28962e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 -5.15354e+01 2.18694e-04 DD step 190039999 load imb.: force 20.8% Step Time Lambda 190040000 3800800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97324e+03 1.18006e+04 2.07928e+01 4.36891e+01 -8.93074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39106e+04 -1.48889e+04 -1.23269e+05 3.06953e+04 -9.25733e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 6.35894e+01 2.00848e-04 DD step 190044999 load imb.: force 22.2% Step Time Lambda 190045000 3800900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04586e+03 1.15995e+04 1.99587e+01 5.52441e+01 -8.95760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36836e+04 -1.49423e+04 -1.23481e+05 3.06452e+04 -9.28361e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 4.15356e+01 1.82677e-04 DD step 190049999 load imb.: force 22.6% Step Time Lambda 190050000 3801000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19078e+03 1.17601e+04 2.85495e+01 5.68088e+01 -8.92598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38262e+04 -1.49384e+04 -1.22988e+05 3.05006e+04 -9.24875e+04 Temperature Pressure (bar) Constr. rmsd 2.98726e+02 2.64371e+00 2.12007e-04 DD step 190054999 load imb.: force 21.6% Step Time Lambda 190055000 3801100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96042e+03 1.19371e+04 1.49934e+01 5.00412e+01 -8.92637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44536e+04 -1.51326e+04 -1.23887e+05 3.09464e+04 -9.29409e+04 Temperature Pressure (bar) Constr. rmsd 3.03092e+02 -9.38879e+00 2.03644e-04 DD step 190059999 load imb.: force 20.0% Step Time Lambda 190060000 3801200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03946e+03 1.19802e+04 7.79940e+00 7.15906e+01 -8.93285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37761e+04 -1.50057e+04 -1.23011e+05 3.07962e+04 -9.22150e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 -2.10584e+01 1.93310e-04 DD step 190064999 load imb.: force 21.9% Step Time Lambda 190065000 3801300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17593e+03 1.20257e+04 3.03898e+01 6.47903e+01 -8.96911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39206e+04 -1.49567e+04 -1.23272e+05 3.06894e+04 -9.25822e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 5.01485e+01 2.02983e-04 DD step 190069999 load imb.: force 21.3% Step Time Lambda 190070000 3801400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97680e+03 1.20781e+04 1.63094e+01 5.75149e+01 -8.90869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45607e+04 -1.50856e+04 -1.23605e+05 3.05162e+04 -9.30884e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 -1.99651e+01 1.88514e-04 DD step 190074999 load imb.: force 22.4% Step Time Lambda 190075000 3801500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04236e+03 1.19577e+04 1.61571e+01 6.85833e+01 -8.88707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36287e+04 -1.51515e+04 -1.22566e+05 3.06771e+04 -9.18891e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 -2.99419e+01 1.99294e-04 DD step 190079999 load imb.: force 20.0% Step Time Lambda 190080000 3801600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93545e+03 1.17923e+04 9.53314e+00 4.14277e+01 -8.92733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39779e+04 -1.49813e+04 -1.23454e+05 3.11549e+04 -9.22989e+04 Temperature Pressure (bar) Constr. rmsd 3.05134e+02 1.32891e+02 2.03403e-04 DD step 190084999 load imb.: force 25.5% Step Time Lambda 190085000 3801700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24193e+03 1.18232e+04 2.04707e+01 6.91691e+01 -8.93202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35680e+04 -1.52028e+04 -1.22936e+05 3.06139e+04 -9.23223e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 -1.02859e+02 2.01070e-04 DD step 190089999 load imb.: force 22.8% Step Time Lambda 190090000 3801800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97285e+03 1.19889e+04 2.54311e+01 6.97874e+01 -8.89530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32129e+04 -1.49767e+04 -1.22086e+05 3.10284e+04 -9.10572e+04 Temperature Pressure (bar) Constr. rmsd 3.03896e+02 4.98631e+01 1.99260e-04 DD step 190094999 load imb.: force 19.8% Step Time Lambda 190095000 3801900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94665e+03 1.18237e+04 1.06785e+01 3.58274e+01 -8.94292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33955e+04 -1.49157e+04 -1.22924e+05 3.05753e+04 -9.23482e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 -1.08479e+02 2.00757e-04 DD step 190099999 load imb.: force 21.1% Step Time Lambda 190100000 3802000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20900e+03 1.18944e+04 1.45541e+01 5.03886e+01 -8.88569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41866e+04 -1.51646e+04 -1.23040e+05 3.03883e+04 -9.26515e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 5.36273e+01 2.02895e-04 DD step 190104999 load imb.: force 19.9% Step Time Lambda 190105000 3802100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98544e+03 1.17779e+04 1.66291e+01 5.47065e+01 -8.92187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37191e+04 -1.49251e+04 -1.23028e+05 3.06889e+04 -9.23393e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -1.87154e+01 1.90501e-04 DD step 190109999 load imb.: force 23.2% Step Time Lambda 190110000 3802200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86550e+03 1.20291e+04 1.81197e+01 9.28911e+01 -8.95185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41457e+04 -1.49835e+04 -1.23642e+05 3.06102e+04 -9.30319e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 -4.28138e+01 1.96581e-04 DD step 190114999 load imb.: force 24.1% Step Time Lambda 190115000 3802300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10692e+03 1.19035e+04 1.91994e+01 6.93591e+01 -8.96606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.50606e+04 -1.23634e+05 3.07045e+04 -9.29292e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 3.67704e+01 2.12576e-04 DD step 190119999 load imb.: force 19.2% Step Time Lambda 190120000 3802400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90421e+03 1.17254e+04 1.20757e+01 6.07969e+01 -8.93291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40387e+04 -1.50057e+04 -1.23671e+05 3.05184e+04 -9.31526e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 6.76148e+01 1.90619e-04 DD step 190124999 load imb.: force 19.6% Step Time Lambda 190125000 3802500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22787e+03 1.17733e+04 1.06410e+01 8.34088e+01 -8.95505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40263e+04 -1.51172e+04 -1.23599e+05 3.05317e+04 -9.30671e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 3.39747e+01 1.94021e-04 DD step 190129999 load imb.: force 25.6% Step Time Lambda 190130000 3802600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12687e+03 1.18961e+04 1.83227e+01 8.01881e+01 -8.96185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36112e+04 -1.49020e+04 -1.23010e+05 3.10624e+04 -9.19478e+04 Temperature Pressure (bar) Constr. rmsd 3.04229e+02 -1.23727e+02 1.95251e-04 DD step 190134999 load imb.: force 21.7% Step Time Lambda 190135000 3802700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02653e+03 1.18288e+04 2.40934e+01 6.79498e+01 -8.93264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41366e+04 -1.49604e+04 -1.23476e+05 3.04068e+04 -9.30692e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 -3.48568e+01 1.99750e-04 DD step 190139999 load imb.: force 22.9% Step Time Lambda 190140000 3802800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13527e+03 1.21737e+04 1.17550e+01 4.91372e+01 -8.93735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45965e+04 -1.52122e+04 -1.23812e+05 3.04093e+04 -9.34032e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 1.64239e+00 2.00707e-04 DD step 190144999 load imb.: force 20.4% Step Time Lambda 190145000 3802900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97213e+03 1.19332e+04 2.57776e+01 4.33474e+01 -8.93711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38111e+04 -1.49728e+04 -1.23180e+05 3.05299e+04 -9.26505e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 -1.14999e+02 1.95642e-04 DD step 190149999 load imb.: force 20.8% Step Time Lambda 190150000 3803000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90833e+03 1.20136e+04 2.20656e+01 5.21285e+01 -8.89588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35739e+04 -1.49957e+04 -1.22532e+05 3.09264e+04 -9.16058e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 -1.05686e+01 2.05569e-04 DD step 190154999 load imb.: force 22.1% Step Time Lambda 190155000 3803100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20190e+03 1.19862e+04 1.04349e+01 4.96347e+01 -8.95030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40405e+04 -1.51895e+04 -1.23485e+05 3.04289e+04 -9.30559e+04 Temperature Pressure (bar) Constr. rmsd 2.98024e+02 -5.65692e+01 2.02657e-04 DD step 190159999 load imb.: force 22.9% Step Time Lambda 190160000 3803200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11501e+03 1.19572e+04 1.44192e+01 3.67935e+01 -8.95800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44363e+04 -1.51945e+04 -1.24087e+05 3.08951e+04 -9.31924e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 -9.15615e+01 2.09895e-04 DD step 190164999 load imb.: force 20.7% Step Time Lambda 190165000 3803300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98895e+03 1.19205e+04 2.81814e+01 6.42001e+01 -8.95449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35541e+04 -1.50286e+04 -1.23126e+05 3.07417e+04 -9.23841e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 8.11453e+01 1.96734e-04 DD step 190169999 load imb.: force 25.7% Step Time Lambda 190170000 3803400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95483e+03 1.19960e+04 1.78502e+01 5.28172e+01 -8.95265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33060e+04 -1.49898e+04 -1.22801e+05 3.05587e+04 -9.22421e+04 Temperature Pressure (bar) Constr. rmsd 2.99295e+02 -4.80080e+01 1.91290e-04 DD step 190174999 load imb.: force 23.0% Step Time Lambda 190175000 3803500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10798e+03 1.17367e+04 1.92166e+01 6.79096e+01 -8.93714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34640e+04 -1.49593e+04 -1.22863e+05 3.02424e+04 -9.26205e+04 Temperature Pressure (bar) Constr. rmsd 2.96198e+02 -2.29191e+01 1.87676e-04 DD step 190179999 load imb.: force 20.6% Step Time Lambda 190180000 3803600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99339e+03 1.15542e+04 1.60794e+01 7.89303e+01 -8.90709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46556e+04 -1.49750e+04 -1.24059e+05 3.02539e+04 -9.38050e+04 Temperature Pressure (bar) Constr. rmsd 2.96310e+02 1.29317e+02 1.79809e-04 DD step 190184999 load imb.: force 22.2% Step Time Lambda 190185000 3803700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06996e+03 1.20306e+04 1.93518e+01 6.95683e+01 -8.95983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43680e+04 -1.51269e+04 -1.23904e+05 3.05785e+04 -9.33252e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 2.55636e+01 1.96084e-04 DD step 190189999 load imb.: force 23.1% Step Time Lambda 190190000 3803800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11546e+03 1.15918e+04 1.20558e+01 5.35664e+01 -8.94207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34597e+04 -1.50225e+04 -1.23130e+05 3.08311e+04 -9.22988e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 -7.40664e+01 2.02350e-04 DD step 190194999 load imb.: force 22.4% Step Time Lambda 190195000 3803900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17221e+03 1.19265e+04 2.25590e+01 6.97265e+01 -8.96548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38731e+04 -1.50727e+04 -1.23409e+05 3.04564e+04 -9.29531e+04 Temperature Pressure (bar) Constr. rmsd 2.98293e+02 -2.94714e+01 2.01104e-04 DD step 190199999 load imb.: force 22.4% Step Time Lambda 190200000 3804000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20874e+03 1.20835e+04 1.25965e+01 4.97547e+01 -8.93693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43905e+04 -1.50494e+04 -1.23455e+05 3.07129e+04 -9.27417e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 3.17755e+01 2.00151e-04 DD step 190204999 load imb.: force 22.1% Step Time Lambda 190205000 3804100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22751e+03 1.18913e+04 1.20174e+01 6.33191e+01 -8.90100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39401e+04 -1.50872e+04 -1.22843e+05 3.11824e+04 -9.16607e+04 Temperature Pressure (bar) Constr. rmsd 3.05404e+02 -6.46806e+01 2.00885e-04 DD step 190209999 load imb.: force 19.9% Step Time Lambda 190210000 3804200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78198e+03 1.19020e+04 1.76947e+01 8.12497e+01 -8.91788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40899e+04 -1.49919e+04 -1.23478e+05 3.04816e+04 -9.29960e+04 Temperature Pressure (bar) Constr. rmsd 2.98540e+02 4.19239e+01 1.90389e-04 DD step 190214999 load imb.: force 21.3% Step Time Lambda 190215000 3804300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09657e+03 1.17264e+04 3.86242e+01 7.10589e+01 -8.96053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34790e+04 -1.49057e+04 -1.23057e+05 3.08781e+04 -9.21793e+04 Temperature Pressure (bar) Constr. rmsd 3.02423e+02 -5.34590e+01 1.87379e-04 DD step 190219999 load imb.: force 21.0% Step Time Lambda 190220000 3804400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04576e+03 1.18229e+04 1.32562e+01 7.29478e+01 -8.93037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32418e+04 -1.48423e+04 -1.22433e+05 3.04989e+04 -9.19339e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 -1.15128e+01 1.92724e-04 DD step 190224999 load imb.: force 19.9% Step Time Lambda 190225000 3804500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05966e+03 1.21198e+04 1.25326e+01 6.41715e+01 -8.90769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46077e+04 -1.51610e+04 -1.23589e+05 3.06343e+04 -9.29552e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 5.77006e+00 1.96056e-04 DD step 190229999 load imb.: force 22.1% Step Time Lambda 190230000 3804600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00651e+03 1.20072e+04 1.61434e+01 7.36685e+01 -8.91670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44264e+04 -1.51093e+04 -1.23599e+05 3.04680e+04 -9.31312e+04 Temperature Pressure (bar) Constr. rmsd 2.98407e+02 4.23742e+01 1.90405e-04 DD step 190234999 load imb.: force 19.9% Step Time Lambda 190235000 3804700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15979e+03 1.18333e+04 1.82153e+01 5.87955e+01 -8.85864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42777e+04 -1.50880e+04 -1.22882e+05 3.06377e+04 -9.22443e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 -3.06694e+01 1.92557e-04 DD step 190239999 load imb.: force 24.4% Step Time Lambda 190240000 3804800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08587e+03 1.18657e+04 1.22631e+01 6.26731e+01 -8.91640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37973e+04 -1.51480e+04 -1.23083e+05 3.03958e+04 -9.26870e+04 Temperature Pressure (bar) Constr. rmsd 2.97700e+02 -3.69699e+01 1.90514e-04 DD step 190244999 load imb.: force 20.7% Step Time Lambda 190245000 3804900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02802e+03 1.20538e+04 1.27854e+01 8.04947e+01 -8.89951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45228e+04 -1.52924e+04 -1.23635e+05 3.08813e+04 -9.27538e+04 Temperature Pressure (bar) Constr. rmsd 3.02455e+02 -3.11698e+01 1.88571e-04 DD step 190249999 load imb.: force 25.0% Step Time Lambda 190250000 3805000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20995e+03 1.18023e+04 1.69317e+01 6.68052e+01 -8.96689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37327e+04 -1.50365e+04 -1.23342e+05 3.02998e+04 -9.30424e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 3.01102e+01 1.88740e-04 Writing checkpoint, step 190254945 at Wed Apr 8 02:07:38 2015 DD step 190254999 load imb.: force 18.8% Step Time Lambda 190255000 3805100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23497e+03 1.18096e+04 1.35998e+01 7.55147e+01 -8.89138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40046e+04 -1.50649e+04 -1.22850e+05 3.10081e+04 -9.18415e+04 Temperature Pressure (bar) Constr. rmsd 3.03697e+02 4.61123e+01 2.11836e-04 DD step 190259999 load imb.: force 21.2% Step Time Lambda 190260000 3805200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08724e+03 1.17013e+04 1.72746e+01 5.51361e+01 -8.94703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36804e+04 -1.49810e+04 -1.23271e+05 3.06220e+04 -9.26489e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -9.90376e+01 1.95098e-04 DD step 190264999 load imb.: force 22.3% Step Time Lambda 190265000 3805300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17037e+03 1.20894e+04 1.18708e+01 5.11862e+01 -8.93592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36849e+04 -1.52013e+04 -1.22923e+05 3.08042e+04 -9.21184e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 -4.66211e+01 1.97942e-04 DD step 190269999 load imb.: force 18.9% Step Time Lambda 190270000 3805400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85941e+03 1.19882e+04 9.06124e+00 7.11825e+01 -8.89577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39963e+04 -1.50060e+04 -1.23032e+05 3.10797e+04 -9.19525e+04 Temperature Pressure (bar) Constr. rmsd 3.04398e+02 -2.39259e+01 2.01963e-04 DD step 190274999 load imb.: force 23.9% Step Time Lambda 190275000 3805500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00540e+03 1.17175e+04 1.54140e+01 5.64557e+01 -8.96555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37802e+04 -1.50493e+04 -1.23690e+05 3.13024e+04 -9.23879e+04 Temperature Pressure (bar) Constr. rmsd 3.06579e+02 -3.23298e+01 2.08709e-04 DD step 190279999 load imb.: force 18.8% Step Time Lambda 190280000 3805600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22104e+03 1.19623e+04 2.02089e+01 4.47211e+01 -8.88669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39952e+04 -1.49917e+04 -1.22605e+05 3.05426e+04 -9.20629e+04 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 -2.18522e+01 1.99538e-04 DD step 190284999 load imb.: force 20.6% Step Time Lambda 190285000 3805700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06185e+03 1.18427e+04 1.22781e+01 5.49914e+01 -8.91179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36820e+04 -1.51519e+04 -1.22980e+05 3.06887e+04 -9.22913e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 -8.99842e+00 2.00802e-04 DD step 190289999 load imb.: force 22.6% Step Time Lambda 190290000 3805800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25963e+03 1.19184e+04 2.89204e+01 6.70434e+01 -8.95055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45795e+04 -1.50971e+04 -1.23908e+05 3.05818e+04 -9.33263e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 1.69668e-01 1.92103e-04 DD step 190294999 load imb.: force 19.5% Step Time Lambda 190295000 3805900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12238e+03 1.16857e+04 5.32461e+01 4.88413e+01 -8.92900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42012e+04 -1.50556e+04 -1.23637e+05 3.08046e+04 -9.28320e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 -5.31192e+00 1.92880e-04 DD step 190299999 load imb.: force 22.7% Step Time Lambda 190300000 3806000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99083e+03 1.17598e+04 1.62370e+01 6.06919e+01 -8.95097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37417e+04 -1.48457e+04 -1.23270e+05 3.05113e+04 -9.27583e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 1.45339e+01 1.99569e-04 DD step 190304999 load imb.: force 20.9% Step Time Lambda 190305000 3806100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96508e+03 1.18121e+04 1.33594e+01 4.99746e+01 -8.86768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.49542e+04 -1.23418e+05 3.09001e+04 -9.25182e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 1.05068e+02 2.07613e-04 DD step 190309999 load imb.: force 26.7% Step Time Lambda 190310000 3806200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96508e+03 1.17788e+04 1.36711e+01 8.86110e+01 -8.92000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39014e+04 -1.48707e+04 -1.23126e+05 3.06159e+04 -9.25100e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -1.51744e+02 1.86243e-04 DD step 190314999 load imb.: force 20.8% Step Time Lambda 190315000 3806300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00376e+03 1.20298e+04 1.93908e+01 6.44339e+01 -8.93885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42708e+04 -1.49489e+04 -1.23491e+05 3.01919e+04 -9.32989e+04 Temperature Pressure (bar) Constr. rmsd 2.95702e+02 -7.65061e+01 1.91209e-04 DD step 190319999 load imb.: force 23.3% Step Time Lambda 190320000 3806400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26062e+03 1.20336e+04 1.33554e+01 5.82789e+01 -8.97539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42299e+04 -1.51637e+04 -1.23782e+05 3.05722e+04 -9.32095e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 3.38037e+01 1.97149e-04 DD step 190324999 load imb.: force 20.3% Step Time Lambda 190325000 3806500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79775e+03 1.19649e+04 1.34890e+01 5.44564e+01 -8.88588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40455e+04 -1.50822e+04 -1.23156e+05 3.13510e+04 -9.18049e+04 Temperature Pressure (bar) Constr. rmsd 3.07055e+02 4.82327e+01 1.99871e-04 DD step 190329999 load imb.: force 22.2% Step Time Lambda 190330000 3806600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93305e+03 1.20491e+04 1.55427e+01 8.34520e+01 -8.94174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40703e+04 -1.50464e+04 -1.23453e+05 2.98783e+04 -9.35746e+04 Temperature Pressure (bar) Constr. rmsd 2.92631e+02 4.76162e+00 1.86681e-04 DD step 190334999 load imb.: force 22.5% Step Time Lambda 190335000 3806700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04076e+03 1.19157e+04 1.51744e+01 4.41442e+01 -8.93894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42420e+04 -1.51638e+04 -1.23779e+05 3.03542e+04 -9.34252e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 -3.90663e+01 1.89128e-04 DD step 190339999 load imb.: force 23.8% Step Time Lambda 190340000 3806800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06405e+03 1.20347e+04 9.97017e+00 6.38820e+01 -8.90859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41632e+04 -1.50080e+04 -1.23084e+05 3.10438e+04 -9.20407e+04 Temperature Pressure (bar) Constr. rmsd 3.04046e+02 -6.55516e+01 2.01212e-04 DD step 190344999 load imb.: force 21.5% Step Time Lambda 190345000 3806900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04628e+03 1.19133e+04 1.53804e+01 5.48451e+01 -8.96149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41965e+04 -1.50808e+04 -1.23862e+05 3.05049e+04 -9.33575e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 3.84469e+01 2.02885e-04 DD step 190349999 load imb.: force 18.4% Step Time Lambda 190350000 3807000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12481e+03 1.17237e+04 1.00998e+01 6.97567e+01 -8.87894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38400e+04 -1.49540e+04 -1.22655e+05 3.05231e+04 -9.21319e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 6.46280e+00 1.92684e-04 DD step 190354999 load imb.: force 21.8% Step Time Lambda 190355000 3807100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89653e+03 1.20009e+04 1.48637e+01 4.20428e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38619e+04 -1.51361e+04 -1.23161e+05 3.06641e+04 -9.24974e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 2.13989e+01 1.99197e-04 DD step 190359999 load imb.: force 22.0% Step Time Lambda 190360000 3807200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00023e+03 1.17943e+04 2.12146e+01 5.06563e+01 -8.91272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31018e+04 -1.48810e+04 -1.22244e+05 3.10904e+04 -9.11532e+04 Temperature Pressure (bar) Constr. rmsd 3.04503e+02 -1.94354e+01 2.13359e-04 DD step 190364999 load imb.: force 23.6% Step Time Lambda 190365000 3807300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95516e+03 1.18748e+04 1.55656e+01 6.31949e+01 -8.94187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35345e+04 -1.49528e+04 -1.22997e+05 3.08000e+04 -9.21972e+04 Temperature Pressure (bar) Constr. rmsd 3.01658e+02 -7.67201e+01 1.95898e-04 DD step 190369999 load imb.: force 23.8% Step Time Lambda 190370000 3807400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05718e+03 1.19354e+04 3.05512e+01 5.20228e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43793e+04 -1.51586e+04 -1.23732e+05 3.07187e+04 -9.30131e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 1.56122e+02 1.86715e-04 DD step 190374999 load imb.: force 20.6% Step Time Lambda 190375000 3807500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05958e+03 1.21721e+04 9.18210e+00 5.39812e+01 -8.85094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47012e+04 -1.51873e+04 -1.23103e+05 3.08227e+04 -9.22803e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 -2.99868e+01 1.85509e-04 DD step 190379999 load imb.: force 20.2% Step Time Lambda 190380000 3807600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19660e+03 1.20359e+04 2.19423e+01 6.97158e+01 -8.93711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43148e+04 -1.51794e+04 -1.23541e+05 3.06438e+04 -9.28974e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 3.91927e+01 1.94159e-04 DD step 190384999 load imb.: force 22.9% Step Time Lambda 190385000 3807700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91748e+03 1.19785e+04 1.55084e+01 6.08593e+01 -8.90121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47078e+04 -1.50961e+04 -1.23844e+05 3.06628e+04 -9.31808e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 4.98402e+01 1.95094e-04 DD step 190389999 load imb.: force 21.4% Step Time Lambda 190390000 3807800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09739e+03 1.20173e+04 3.34642e+01 6.07032e+01 -8.92766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40782e+04 -1.51229e+04 -1.23269e+05 3.07793e+04 -9.24895e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 -4.39645e+01 1.94422e-04 DD step 190394999 load imb.: force 22.3% Step Time Lambda 190395000 3807900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07258e+03 1.16543e+04 2.74362e+01 5.96317e+01 -8.94104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34990e+04 -1.50057e+04 -1.23101e+05 3.12215e+04 -9.18797e+04 Temperature Pressure (bar) Constr. rmsd 3.05786e+02 2.78005e+00 2.05346e-04 DD step 190399999 load imb.: force 22.1% Step Time Lambda 190400000 3808000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98551e+03 1.18481e+04 1.36371e+01 6.35541e+01 -8.94435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39467e+04 -1.49493e+04 -1.23429e+05 3.06230e+04 -9.28057e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 -4.36424e+01 2.03931e-04 DD step 190404999 load imb.: force 20.4% Step Time Lambda 190405000 3808100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17379e+03 1.18695e+04 1.57215e+01 5.09758e+01 -8.97442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35116e+04 -1.50529e+04 -1.23199e+05 3.05526e+04 -9.26462e+04 Temperature Pressure (bar) Constr. rmsd 2.99235e+02 -4.24116e+01 1.97052e-04 DD step 190409999 load imb.: force 20.8% Step Time Lambda 190410000 3808200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04901e+03 1.18128e+04 1.53936e+01 7.40215e+01 -8.94488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38824e+04 -1.50990e+04 -1.23479e+05 3.04337e+04 -9.30452e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 -5.84759e+00 1.90713e-04 DD step 190414999 load imb.: force 22.7% Step Time Lambda 190415000 3808300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99991e+03 1.21571e+04 1.77867e+01 5.08265e+01 -8.86850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.51726e+04 -1.23124e+05 3.04498e+04 -9.26746e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 4.16538e+01 2.00339e-04 DD step 190419999 load imb.: force 22.7% Step Time Lambda 190420000 3808400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12492e+03 1.18469e+04 1.40345e+01 5.00575e+01 -8.96727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34830e+04 -1.49442e+04 -1.23064e+05 3.09466e+04 -9.21174e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 -8.33734e+01 1.99202e-04 DD step 190424999 load imb.: force 19.0% Step Time Lambda 190425000 3808500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18507e+03 1.19658e+04 1.12195e+01 6.72623e+01 -8.96957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38499e+04 -1.50339e+04 -1.23350e+05 3.02142e+04 -9.31360e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 -2.70822e+01 1.99004e-04 DD step 190429999 load imb.: force 22.8% Step Time Lambda 190430000 3808600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00108e+03 1.18173e+04 3.48456e+01 5.65872e+01 -8.92094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36325e+04 -1.49408e+04 -1.22873e+05 3.04478e+04 -9.24252e+04 Temperature Pressure (bar) Constr. rmsd 2.98209e+02 6.30510e+01 1.95118e-04 DD step 190434999 load imb.: force 21.4% Step Time Lambda 190435000 3808700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08702e+03 1.19982e+04 1.20758e+01 4.47084e+01 -8.88347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42005e+04 -1.50308e+04 -1.22924e+05 3.09768e+04 -9.19472e+04 Temperature Pressure (bar) Constr. rmsd 3.03390e+02 -6.45761e+00 1.91767e-04 DD step 190439999 load imb.: force 21.2% Step Time Lambda 190440000 3808800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12153e+03 1.17191e+04 3.37235e+01 7.59156e+01 -8.97938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38374e+04 -1.49556e+04 -1.23637e+05 3.06120e+04 -9.30245e+04 Temperature Pressure (bar) Constr. rmsd 2.99817e+02 5.95910e+01 1.84809e-04 DD step 190444999 load imb.: force 21.3% Step Time Lambda 190445000 3808900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00901e+03 1.18395e+04 1.51363e+01 4.72449e+01 -8.93343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40406e+04 -1.48437e+04 -1.23308e+05 3.02505e+04 -9.30572e+04 Temperature Pressure (bar) Constr. rmsd 2.96277e+02 8.14701e+00 1.91380e-04 DD step 190449999 load imb.: force 23.8% Step Time Lambda 190450000 3809000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99255e+03 1.19167e+04 2.44622e+01 6.70190e+01 -8.88262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39531e+04 -1.50385e+04 -1.22817e+05 3.07846e+04 -9.20325e+04 Temperature Pressure (bar) Constr. rmsd 3.01508e+02 3.51389e+01 1.97197e-04 DD step 190454999 load imb.: force 22.6% Step Time Lambda 190455000 3809100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17459e+03 1.19945e+04 1.91235e+01 8.12613e+01 -8.93595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45682e+04 -1.51915e+04 -1.23850e+05 3.11044e+04 -9.27453e+04 Temperature Pressure (bar) Constr. rmsd 3.04640e+02 1.68800e+02 1.98323e-04 DD step 190459999 load imb.: force 26.3% Step Time Lambda 190460000 3809200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01892e+03 1.17105e+04 9.64053e+00 4.49041e+01 -8.95118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37153e+04 -1.50009e+04 -1.23444e+05 3.03528e+04 -9.30912e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 5.74002e+01 1.90475e-04 DD step 190464999 load imb.: force 19.1% Step Time Lambda 190465000 3809300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06288e+03 1.17820e+04 1.20771e+01 5.77858e+01 -8.93595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39282e+04 -1.50465e+04 -1.23420e+05 3.05490e+04 -9.28705e+04 Temperature Pressure (bar) Constr. rmsd 2.99200e+02 -7.68436e+00 1.88594e-04 DD step 190469999 load imb.: force 19.1% Step Time Lambda 190470000 3809400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32971e+03 1.18805e+04 1.10620e+01 5.28118e+01 -8.96360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39877e+04 -1.49921e+04 -1.23342e+05 3.03458e+04 -9.29959e+04 Temperature Pressure (bar) Constr. rmsd 2.97210e+02 -3.18195e+01 2.01649e-04 DD step 190474999 load imb.: force 18.0% Step Time Lambda 190475000 3809500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12066e+03 1.18342e+04 2.66874e+01 3.38794e+01 -8.94190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39072e+04 -1.51322e+04 -1.23443e+05 3.03320e+04 -9.31110e+04 Temperature Pressure (bar) Constr. rmsd 2.97075e+02 3.30852e+00 1.97889e-04 DD step 190479999 load imb.: force 25.4% Step Time Lambda 190480000 3809600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05631e+03 1.18528e+04 3.63608e+01 6.32197e+01 -8.90074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36501e+04 -1.49431e+04 -1.22592e+05 3.10097e+04 -9.15822e+04 Temperature Pressure (bar) Constr. rmsd 3.03713e+02 7.23748e+01 1.93333e-04 DD step 190484999 load imb.: force 21.4% Step Time Lambda 190485000 3809700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05626e+03 1.17278e+04 1.63525e+01 8.72406e+01 -8.94227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38850e+04 -1.50516e+04 -1.23472e+05 3.12063e+04 -9.22654e+04 Temperature Pressure (bar) Constr. rmsd 3.05638e+02 -2.69576e+01 2.08636e-04 DD step 190489999 load imb.: force 20.9% Step Time Lambda 190490000 3809800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07191e+03 1.18130e+04 1.17659e+01 4.80523e+01 -8.93830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35582e+04 -1.49183e+04 -1.22915e+05 3.06215e+04 -9.22932e+04 Temperature Pressure (bar) Constr. rmsd 2.99911e+02 8.84119e+01 1.99801e-04 DD step 190494999 load imb.: force 22.1% Step Time Lambda 190495000 3809900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10927e+03 1.17475e+04 8.59697e+00 7.13159e+01 -8.99004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44071e+04 -1.50828e+04 -1.24454e+05 3.04794e+04 -9.39743e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 1.81831e+01 1.97584e-04 DD step 190499999 load imb.: force 23.5% Step Time Lambda 190500000 3810000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22980e+03 1.17881e+04 2.48201e+01 4.92333e+01 -8.91000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35618e+04 -1.51390e+04 -1.22709e+05 3.03526e+04 -9.23563e+04 Temperature Pressure (bar) Constr. rmsd 2.97277e+02 1.32568e+01 1.97305e-04 DD step 190504999 load imb.: force 19.2% Step Time Lambda 190505000 3810100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11668e+03 1.17707e+04 1.73883e+01 6.90494e+01 -8.90746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35826e+04 -1.50315e+04 -1.22715e+05 3.08664e+04 -9.18486e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -6.52989e+01 1.97881e-04 DD step 190509999 load imb.: force 24.5% Step Time Lambda 190510000 3810200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05918e+03 1.20440e+04 1.50276e+01 8.38842e+01 -8.92398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38519e+04 -1.50276e+04 -1.22917e+05 3.07780e+04 -9.21391e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 -5.92932e+00 2.13344e-04 DD step 190514999 load imb.: force 21.3% Step Time Lambda 190515000 3810300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09154e+03 1.19119e+04 1.73652e+01 4.10521e+01 -8.89325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38593e+04 -1.48326e+04 -1.22562e+05 3.04850e+04 -9.20774e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 6.36918e+01 1.95268e-04 DD step 190519999 load imb.: force 23.0% Step Time Lambda 190520000 3810400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17844e+03 1.17848e+04 1.57231e+01 7.43705e+01 -8.91573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38256e+04 -1.49471e+04 -1.22877e+05 3.06264e+04 -9.22502e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 -7.87209e+01 1.84558e-04 DD step 190524999 load imb.: force 24.7% Step Time Lambda 190525000 3810500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15940e+03 1.17599e+04 1.06056e+01 5.74118e+01 -8.93871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40975e+04 -1.49533e+04 -1.23451e+05 3.05071e+04 -9.29435e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 9.76655e+01 1.93784e-04 DD step 190529999 load imb.: force 24.1% Step Time Lambda 190530000 3810600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13728e+03 1.19389e+04 1.67808e+01 4.90524e+01 -8.90645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44327e+04 -1.52019e+04 -1.23557e+05 3.03367e+04 -9.32204e+04 Temperature Pressure (bar) Constr. rmsd 2.97121e+02 8.63845e+01 1.94818e-04 DD step 190534999 load imb.: force 21.4% Step Time Lambda 190535000 3810700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22686e+03 1.19467e+04 3.54562e+01 4.86944e+01 -8.89712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44186e+04 -1.52455e+04 -1.23378e+05 3.06578e+04 -9.27198e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 1.25527e+02 1.92916e-04 DD step 190539999 load imb.: force 18.8% Step Time Lambda 190540000 3810800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05362e+03 1.17739e+04 1.43041e+01 6.19516e+01 -8.91883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39122e+04 -1.49378e+04 -1.23135e+05 3.05249e+04 -9.26097e+04 Temperature Pressure (bar) Constr. rmsd 2.98964e+02 -4.91552e+01 1.88332e-04 DD step 190544999 load imb.: force 22.8% Step Time Lambda 190545000 3810900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92564e+03 1.17602e+04 7.51881e+00 5.52000e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40439e+04 -1.50506e+04 -1.23601e+05 3.03767e+04 -9.32247e+04 Temperature Pressure (bar) Constr. rmsd 2.97513e+02 -1.29580e+02 1.96513e-04 DD step 190549999 load imb.: force 21.2% Step Time Lambda 190550000 3811000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11391e+03 1.18495e+04 2.56266e+01 5.22037e+01 -8.89577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37464e+04 -1.50311e+04 -1.22694e+05 3.11022e+04 -9.15917e+04 Temperature Pressure (bar) Constr. rmsd 3.04619e+02 2.10173e+01 1.95951e-04 DD step 190554999 load imb.: force 21.2% Step Time Lambda 190555000 3811100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11621e+03 1.19530e+04 2.43668e+01 7.10867e+01 -8.97525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46799e+04 -1.50445e+04 -1.24312e+05 3.02710e+04 -9.40412e+04 Temperature Pressure (bar) Constr. rmsd 2.96478e+02 -7.02039e+01 1.88627e-04 DD step 190559999 load imb.: force 22.4% Step Time Lambda 190560000 3811200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89521e+03 1.20433e+04 1.45508e+01 5.71206e+01 -8.91080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43565e+04 -1.51274e+04 -1.23582e+05 3.04241e+04 -9.31576e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 -9.34283e+01 2.09761e-04 DD step 190564999 load imb.: force 24.4% Step Time Lambda 190565000 3811300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09472e+03 1.19076e+04 1.45182e+01 5.86513e+01 -8.95366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.50734e+04 -1.23890e+05 3.09217e+04 -9.29684e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 -1.07612e+01 1.92317e-04 DD step 190569999 load imb.: force 23.5% Step Time Lambda 190570000 3811400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99914e+03 1.19532e+04 2.60194e+01 5.30115e+01 -8.96219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42194e+04 -1.51003e+04 -1.23910e+05 3.04644e+04 -9.34458e+04 Temperature Pressure (bar) Constr. rmsd 2.98371e+02 1.65207e+01 2.07066e-04 DD step 190574999 load imb.: force 21.4% Step Time Lambda 190575000 3811500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86545e+03 1.19269e+04 2.93672e+01 6.11531e+01 -8.90070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42006e+04 -1.50429e+04 -1.23368e+05 3.04119e+04 -9.29557e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 -1.12256e+02 1.93154e-04 DD step 190579999 load imb.: force 23.8% Step Time Lambda 190580000 3811600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19011e+03 1.20422e+04 2.36451e+01 5.86524e+01 -8.99136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42172e+04 -1.51548e+04 -1.23971e+05 3.10293e+04 -9.29416e+04 Temperature Pressure (bar) Constr. rmsd 3.03905e+02 1.89088e+00 1.99652e-04 DD step 190584999 load imb.: force 22.7% Step Time Lambda 190585000 3811700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13949e+03 1.19742e+04 1.68952e+01 6.96830e+01 -8.98861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38973e+04 -1.50865e+04 -1.23670e+05 3.05538e+04 -9.31159e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 -5.44323e+01 2.00126e-04 DD step 190589999 load imb.: force 20.1% Step Time Lambda 190590000 3811800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20537e+03 1.19040e+04 2.77282e+01 5.47689e+01 -8.94827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47686e+04 -1.49700e+04 -1.24029e+05 3.05875e+04 -9.34420e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 1.10672e+02 2.04919e-04 DD step 190594999 load imb.: force 20.1% Step Time Lambda 190595000 3811900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98907e+03 1.17780e+04 2.15814e+01 5.55421e+01 -8.92055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39209e+04 -1.50017e+04 -1.23284e+05 3.10109e+04 -9.22730e+04 Temperature Pressure (bar) Constr. rmsd 3.03724e+02 2.97841e+01 2.02516e-04 DD step 190599999 load imb.: force 18.2% Step Time Lambda 190600000 3812000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11554e+03 1.18406e+04 1.39167e+01 4.53625e+01 -8.94668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38242e+04 -1.50456e+04 -1.23321e+05 3.10320e+04 -9.22892e+04 Temperature Pressure (bar) Constr. rmsd 3.03931e+02 -2.80285e+01 2.14306e-04 DD step 190604999 load imb.: force 24.1% Step Time Lambda 190605000 3812100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88642e+03 1.19471e+04 1.63134e+01 5.33185e+01 -8.95837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38084e+04 -1.50031e+04 -1.23492e+05 3.06848e+04 -9.28073e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 -5.24549e+01 2.06570e-04 DD step 190609999 load imb.: force 19.8% Step Time Lambda 190610000 3812200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05080e+03 1.18563e+04 1.87561e+01 6.61425e+01 -8.92778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41516e+04 -1.49948e+04 -1.23432e+05 3.06181e+04 -9.28141e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 2.02651e+01 1.98690e-04 DD step 190614999 load imb.: force 23.1% Step Time Lambda 190615000 3812300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13542e+03 1.19183e+04 1.08762e+01 7.60346e+01 -8.93063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42645e+04 -1.50785e+04 -1.23509e+05 3.04771e+04 -9.30316e+04 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 -8.21147e+01 1.99204e-04 DD step 190619999 load imb.: force 22.8% Step Time Lambda 190620000 3812400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99504e+03 1.20669e+04 2.25864e+01 4.69360e+01 -8.94300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46377e+04 -1.51339e+04 -1.24070e+05 3.08390e+04 -9.32311e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 6.37515e+01 1.93197e-04 DD step 190624999 load imb.: force 20.2% Step Time Lambda 190625000 3812500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30966e+03 1.20934e+04 2.13571e+01 7.06325e+01 -8.92333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44816e+04 -1.51625e+04 -1.23382e+05 3.05381e+04 -9.28443e+04 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 8.35544e+00 2.09656e-04 DD step 190629999 load imb.: force 23.0% Step Time Lambda 190630000 3812600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13530e+03 1.17173e+04 2.57645e+01 5.13941e+01 -8.96262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35419e+04 -1.50473e+04 -1.23286e+05 3.06599e+04 -9.26258e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 -2.09764e+01 1.97501e-04 DD step 190634999 load imb.: force 21.5% Step Time Lambda 190635000 3812700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05881e+03 1.17201e+04 1.66785e+01 6.39005e+01 -8.97187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38914e+04 -1.49679e+04 -1.23718e+05 3.07597e+04 -9.29588e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 8.71082e-01 1.92617e-04 DD step 190639999 load imb.: force 22.1% Step Time Lambda 190640000 3812800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98368e+03 1.18194e+04 1.72483e+01 6.46704e+01 -8.91963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36986e+04 -1.49574e+04 -1.22967e+05 3.07487e+04 -9.22186e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 -4.43496e+01 2.03476e-04 DD step 190644999 load imb.: force 22.6% Step Time Lambda 190645000 3812900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05237e+03 1.16771e+04 1.61010e+01 6.78170e+01 -8.94380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44298e+04 -1.49371e+04 -1.23992e+05 3.08361e+04 -9.31555e+04 Temperature Pressure (bar) Constr. rmsd 3.02012e+02 -1.51370e+01 2.00308e-04 DD step 190649999 load imb.: force 21.2% Step Time Lambda 190650000 3813000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29994e+03 1.20128e+04 1.43683e+01 5.63415e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46450e+04 -1.51961e+04 -1.23981e+05 3.01468e+04 -9.38338e+04 Temperature Pressure (bar) Constr. rmsd 2.95261e+02 1.24956e+02 1.90278e-04 DD step 190654999 load imb.: force 23.1% Step Time Lambda 190655000 3813100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03428e+03 1.18483e+04 1.49765e+01 5.51460e+01 -8.96867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40344e+04 -1.50020e+04 -1.23770e+05 3.07091e+04 -9.30613e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 -2.85244e+01 1.92458e-04 DD step 190659999 load imb.: force 20.6% Step Time Lambda 190660000 3813200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21367e+03 1.18552e+04 9.83714e+00 7.58406e+01 -8.90665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36546e+04 -1.50341e+04 -1.22601e+05 3.09962e+04 -9.16044e+04 Temperature Pressure (bar) Constr. rmsd 3.03580e+02 -7.41731e+01 2.00901e-04 DD step 190664999 load imb.: force 22.8% Step Time Lambda 190665000 3813300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05533e+03 1.21000e+04 2.13508e+01 7.06573e+01 -8.94362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43231e+04 -1.52430e+04 -1.23755e+05 3.04883e+04 -9.32666e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 -6.09305e+00 1.88422e-04 DD step 190669999 load imb.: force 22.6% Step Time Lambda 190670000 3813400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13552e+03 1.18117e+04 7.33752e+00 6.16420e+01 -8.92255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39045e+04 -1.50998e+04 -1.23214e+05 3.10911e+04 -9.21225e+04 Temperature Pressure (bar) Constr. rmsd 3.04509e+02 1.00570e+01 1.99096e-04 DD step 190674999 load imb.: force 23.2% Step Time Lambda 190675000 3813500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06051e+03 1.20590e+04 2.49118e+01 6.23511e+01 -8.97204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41116e+04 -1.50068e+04 -1.23632e+05 3.10588e+04 -9.25731e+04 Temperature Pressure (bar) Constr. rmsd 3.04193e+02 8.91078e+01 2.06337e-04 DD step 190679999 load imb.: force 22.6% Step Time Lambda 190680000 3813600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04999e+03 1.19916e+04 1.80121e+01 5.92064e+01 -8.89095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46021e+04 -1.50732e+04 -1.23466e+05 3.05296e+04 -9.29365e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 9.01446e+01 2.05602e-04 DD step 190684999 load imb.: force 22.8% Step Time Lambda 190685000 3813700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01955e+03 1.17715e+04 3.68991e+01 6.59055e+01 -8.90244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41935e+04 -1.50403e+04 -1.23364e+05 3.11368e+04 -9.22275e+04 Temperature Pressure (bar) Constr. rmsd 3.04957e+02 4.49536e+01 2.00081e-04 DD step 190689999 load imb.: force 20.8% Step Time Lambda 190690000 3813800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96389e+03 1.17432e+04 1.14638e+01 5.75984e+01 -8.89859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36947e+04 -1.50209e+04 -1.22925e+05 3.03998e+04 -9.25255e+04 Temperature Pressure (bar) Constr. rmsd 2.97739e+02 -7.20102e+01 1.94363e-04 DD step 190694999 load imb.: force 24.7% Step Time Lambda 190695000 3813900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22318e+03 1.20244e+04 2.96264e+01 5.62334e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36605e+04 -1.50209e+04 -1.22682e+05 3.10009e+04 -9.16806e+04 Temperature Pressure (bar) Constr. rmsd 3.03626e+02 -2.25309e+01 2.11585e-04 DD step 190699999 load imb.: force 22.9% Step Time Lambda 190700000 3814000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15237e+03 1.19206e+04 1.36916e+01 5.39390e+01 -8.91033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42992e+04 -1.50670e+04 -1.23329e+05 3.08765e+04 -9.24524e+04 Temperature Pressure (bar) Constr. rmsd 3.02408e+02 1.32995e+01 1.96659e-04 DD step 190704999 load imb.: force 22.0% Step Time Lambda 190705000 3814100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06399e+03 1.20085e+04 1.63241e+01 5.05368e+01 -8.95945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43108e+04 -1.51427e+04 -1.23909e+05 3.00665e+04 -9.38422e+04 Temperature Pressure (bar) Constr. rmsd 2.94474e+02 5.19856e+01 1.93403e-04 DD step 190709999 load imb.: force 21.9% Step Time Lambda 190710000 3814200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19576e+03 1.21309e+04 1.06471e+01 6.17927e+01 -9.01739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44522e+04 -1.51759e+04 -1.24403e+05 3.06206e+04 -9.37823e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -6.75349e+01 1.98001e-04 Writing checkpoint, step 190712985 at Wed Apr 8 02:22:38 2015 DD step 190714999 load imb.: force 22.5% Step Time Lambda 190715000 3814300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06670e+03 1.18879e+04 2.12478e+01 8.80598e+01 -8.93741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39876e+04 -1.51969e+04 -1.23495e+05 3.06292e+04 -9.28655e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -3.49704e+01 1.90440e-04 DD step 190719999 load imb.: force 21.7% Step Time Lambda 190720000 3814400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00553e+03 1.18234e+04 1.64898e+01 6.90733e+01 -8.92234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42888e+04 -1.49583e+04 -1.23556e+05 3.11096e+04 -9.24465e+04 Temperature Pressure (bar) Constr. rmsd 3.04691e+02 1.77541e+00 1.98215e-04 DD step 190724999 load imb.: force 21.8% Step Time Lambda 190725000 3814500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04809e+03 1.20064e+04 1.00640e+01 6.67334e+01 -8.88549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46671e+04 -1.51541e+04 -1.23545e+05 3.08431e+04 -9.27016e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 1.64380e+01 1.99806e-04 DD step 190729999 load imb.: force 22.1% Step Time Lambda 190730000 3814600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10230e+03 1.19106e+04 2.88670e+01 7.48712e+01 -8.93142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42701e+04 -1.48850e+04 -1.23353e+05 3.07450e+04 -9.26077e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 -4.83469e+00 1.98211e-04 DD step 190734999 load imb.: force 21.6% Step Time Lambda 190735000 3814700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10135e+03 1.17466e+04 1.74033e+01 6.34424e+01 -8.96796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38639e+04 -1.50384e+04 -1.23653e+05 3.04377e+04 -9.32154e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 -5.41836e+01 1.90072e-04 DD step 190739999 load imb.: force 25.1% Step Time Lambda 190740000 3814800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11887e+03 1.20216e+04 2.31143e+01 9.14700e+01 -8.94490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37712e+04 -1.50144e+04 -1.22979e+05 3.06682e+04 -9.23113e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 1.65685e+01 2.08134e-04 DD step 190744999 load imb.: force 23.1% Step Time Lambda 190745000 3814900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18325e+03 1.20290e+04 2.14203e+01 7.34632e+01 -8.90684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40896e+04 -1.51978e+04 -1.23049e+05 3.03662e+04 -9.26824e+04 Temperature Pressure (bar) Constr. rmsd 2.97410e+02 -9.97141e+00 1.85820e-04 DD step 190749999 load imb.: force 23.2% Step Time Lambda 190750000 3815000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83392e+03 1.19879e+04 2.11951e+01 5.60573e+01 -8.96855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43666e+04 -1.49783e+04 -1.24131e+05 3.01544e+04 -9.39769e+04 Temperature Pressure (bar) Constr. rmsd 2.95336e+02 7.86104e+00 1.91602e-04 DD step 190754999 load imb.: force 23.4% Step Time Lambda 190755000 3815100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10359e+03 1.20054e+04 1.12223e+01 5.61614e+01 -8.89172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36728e+04 -1.50739e+04 -1.22488e+05 3.09779e+04 -9.15096e+04 Temperature Pressure (bar) Constr. rmsd 3.03401e+02 3.30433e+01 2.05241e-04 DD step 190759999 load imb.: force 22.4% Step Time Lambda 190760000 3815200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16321e+03 1.18350e+04 4.18689e+01 4.55690e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.50682e+04 -1.23607e+05 3.10222e+04 -9.25851e+04 Temperature Pressure (bar) Constr. rmsd 3.03835e+02 6.01131e+01 1.96811e-04 DD step 190764999 load imb.: force 23.4% Step Time Lambda 190765000 3815300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17217e+03 1.19241e+04 1.34418e+01 6.72340e+01 -8.97092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46227e+04 -1.52123e+04 -1.24367e+05 3.06406e+04 -9.37267e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 3.51165e+01 1.94391e-04 DD step 190769999 load imb.: force 24.2% Step Time Lambda 190770000 3815400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94975e+03 1.19852e+04 3.64544e+01 6.80752e+01 -8.91044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38115e+04 -1.49658e+04 -1.22842e+05 3.03118e+04 -9.25303e+04 Temperature Pressure (bar) Constr. rmsd 2.96877e+02 2.00634e+01 1.90796e-04 DD step 190774999 load imb.: force 27.0% Step Time Lambda 190775000 3815500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11756e+03 1.18271e+04 1.39854e+01 6.36472e+01 -8.92618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42611e+04 -1.50406e+04 -1.23541e+05 3.08873e+04 -9.26540e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 -7.53173e+00 2.14232e-04 DD step 190779999 load imb.: force 20.6% Step Time Lambda 190780000 3815600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17092e+03 1.19066e+04 2.55569e+01 7.35241e+01 -8.87336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39302e+04 -1.50984e+04 -1.22586e+05 3.04556e+04 -9.21300e+04 Temperature Pressure (bar) Constr. rmsd 2.98285e+02 7.82062e+01 1.87711e-04 DD step 190784999 load imb.: force 23.9% Step Time Lambda 190785000 3815700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07155e+03 1.18907e+04 1.37432e+01 5.38911e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40076e+04 -1.51567e+04 -1.23445e+05 3.09105e+04 -9.25342e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 6.33117e+01 2.04202e-04 DD step 190789999 load imb.: force 20.8% Step Time Lambda 190790000 3815800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21207e+03 1.18701e+04 1.70423e+01 3.94606e+01 -8.94807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37014e+04 -1.50308e+04 -1.23074e+05 3.08714e+04 -9.22028e+04 Temperature Pressure (bar) Constr. rmsd 3.02358e+02 3.96711e+01 1.98129e-04 DD step 190794999 load imb.: force 20.9% Step Time Lambda 190795000 3815900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07094e+03 1.20509e+04 1.95537e+01 6.37757e+01 -8.94511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43528e+04 -1.51562e+04 -1.23755e+05 3.02508e+04 -9.35041e+04 Temperature Pressure (bar) Constr. rmsd 2.96280e+02 -4.35610e+01 2.00133e-04 DD step 190799999 load imb.: force 23.0% Step Time Lambda 190800000 3816000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96388e+03 1.21098e+04 2.08224e+01 6.70891e+01 -8.88755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.52139e+04 -1.23552e+05 3.12017e+04 -9.23504e+04 Temperature Pressure (bar) Constr. rmsd 3.05593e+02 2.71129e+01 2.00092e-04 DD step 190804999 load imb.: force 22.0% Step Time Lambda 190805000 3816100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11390e+03 1.18634e+04 9.10597e+00 6.85107e+01 -8.94578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41607e+04 -1.51792e+04 -1.23743e+05 3.08991e+04 -9.28436e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 -5.14432e+01 1.94252e-04 DD step 190809999 load imb.: force 22.3% Step Time Lambda 190810000 3816200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15118e+03 1.17903e+04 2.44457e+01 6.43920e+01 -8.95888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37713e+04 -1.50350e+04 -1.23365e+05 3.08167e+04 -9.25480e+04 Temperature Pressure (bar) Constr. rmsd 3.01822e+02 -3.10940e+00 1.87693e-04 DD step 190814999 load imb.: force 22.4% Step Time Lambda 190815000 3816300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99882e+03 1.19480e+04 1.44287e+01 6.20984e+01 -8.96716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36441e+04 -1.49128e+04 -1.23205e+05 3.06522e+04 -9.25529e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 -5.29755e+01 2.07656e-04 DD step 190819999 load imb.: force 23.9% Step Time Lambda 190820000 3816400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00360e+03 1.19434e+04 2.43565e+01 4.85435e+01 -8.92338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39585e+04 -1.51315e+04 -1.23304e+05 3.01854e+04 -9.31185e+04 Temperature Pressure (bar) Constr. rmsd 2.95639e+02 -6.46252e+01 1.89362e-04 DD step 190824999 load imb.: force 21.0% Step Time Lambda 190825000 3816500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19968e+03 1.19881e+04 1.48241e+01 4.29408e+01 -8.93163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37380e+04 -1.50367e+04 -1.22845e+05 3.06393e+04 -9.22061e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 -1.12425e+01 1.94089e-04 DD step 190829999 load imb.: force 22.8% Step Time Lambda 190830000 3816600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96214e+03 1.17933e+04 2.01245e+01 3.96466e+01 -8.91383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36570e+04 -1.49229e+04 -1.22903e+05 3.08391e+04 -9.20639e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 5.58155e+01 2.02650e-04 DD step 190834999 load imb.: force 20.9% Step Time Lambda 190835000 3816700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12611e+03 1.17747e+04 1.37461e+01 5.86101e+01 -8.88213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42431e+04 -1.50686e+04 -1.23160e+05 3.09181e+04 -9.22418e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 3.30098e+00 2.07861e-04 DD step 190839999 load imb.: force 20.9% Step Time Lambda 190840000 3816800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07241e+03 1.19260e+04 3.15132e+01 6.09816e+01 -8.95628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39862e+04 -1.48009e+04 -1.23259e+05 3.06574e+04 -9.26016e+04 Temperature Pressure (bar) Constr. rmsd 3.00262e+02 3.58221e+01 2.00362e-04 DD step 190844999 load imb.: force 21.9% Step Time Lambda 190845000 3816900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24823e+03 1.18746e+04 1.08020e+01 8.03244e+01 -8.92295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37178e+04 -1.51080e+04 -1.22841e+05 3.08044e+04 -9.20370e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -4.90049e+00 2.06755e-04 DD step 190849999 load imb.: force 24.2% Step Time Lambda 190850000 3817000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05673e+03 1.19229e+04 2.50495e+01 5.13490e+01 -8.91643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40123e+04 -1.50879e+04 -1.23208e+05 3.09694e+04 -9.22391e+04 Temperature Pressure (bar) Constr. rmsd 3.03318e+02 -3.42742e-01 1.90312e-04 DD step 190854999 load imb.: force 18.9% Step Time Lambda 190855000 3817100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29272e+03 1.17011e+04 1.03578e+01 4.84615e+01 -8.93245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37822e+04 -1.50458e+04 -1.23100e+05 3.10102e+04 -9.20897e+04 Temperature Pressure (bar) Constr. rmsd 3.03717e+02 3.18382e+01 1.97362e-04 DD step 190859999 load imb.: force 21.3% Step Time Lambda 190860000 3817200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96466e+03 1.18184e+04 1.40027e+01 6.42308e+01 -8.86662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42807e+04 -1.49023e+04 -1.22988e+05 3.09807e+04 -9.20073e+04 Temperature Pressure (bar) Constr. rmsd 3.03428e+02 6.69792e+01 1.93424e-04 DD step 190864999 load imb.: force 21.2% Step Time Lambda 190865000 3817300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15751e+03 1.19310e+04 1.58165e+01 7.17741e+01 -8.91431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39493e+04 -1.51116e+04 -1.23028e+05 3.08113e+04 -9.22166e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 6.04807e+01 1.98003e-04 DD step 190869999 load imb.: force 24.3% Step Time Lambda 190870000 3817400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07422e+03 1.19423e+04 2.06558e+01 6.12891e+01 -8.85759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40878e+04 -1.50576e+04 -1.22623e+05 3.03708e+04 -9.22521e+04 Temperature Pressure (bar) Constr. rmsd 2.97455e+02 -3.74897e+01 1.84711e-04 DD step 190874999 load imb.: force 18.7% Step Time Lambda 190875000 3817500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10414e+03 1.19551e+04 3.06114e+01 5.99737e+01 -8.90913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37168e+04 -1.49606e+04 -1.22619e+05 3.05030e+04 -9.21158e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 -3.26801e+01 2.11767e-04 DD step 190879999 load imb.: force 21.6% Step Time Lambda 190880000 3817600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10711e+03 1.19438e+04 1.49989e+01 6.90103e+01 -8.92697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40357e+04 -1.50334e+04 -1.23204e+05 3.06371e+04 -9.25668e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 5.44251e+01 2.06867e-04 DD step 190884999 load imb.: force 22.9% Step Time Lambda 190885000 3817700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93723e+03 1.18624e+04 1.04450e+01 6.23535e+01 -8.85211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41689e+04 -1.49745e+04 -1.22792e+05 3.08286e+04 -9.19635e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 -1.33947e+01 1.95538e-04 DD step 190889999 load imb.: force 24.3% Step Time Lambda 190890000 3817800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82126e+03 1.19783e+04 1.78478e+01 5.94149e+01 -8.90399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36998e+04 -1.49172e+04 -1.22780e+05 3.06903e+04 -9.20898e+04 Temperature Pressure (bar) Constr. rmsd 3.00584e+02 3.64241e+01 1.90621e-04 DD step 190894999 load imb.: force 21.0% Step Time Lambda 190895000 3817900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08934e+03 1.19641e+04 1.39032e+01 5.75598e+01 -8.91002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38517e+04 -1.50977e+04 -1.22925e+05 3.02589e+04 -9.26658e+04 Temperature Pressure (bar) Constr. rmsd 2.96359e+02 -7.76577e+01 1.91198e-04 DD step 190899999 load imb.: force 22.2% Step Time Lambda 190900000 3818000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89648e+03 1.18986e+04 1.38815e+01 7.24884e+01 -8.92744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35454e+04 -1.50327e+04 -1.22971e+05 3.05829e+04 -9.23881e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 4.66502e+01 1.91314e-04 DD step 190904999 load imb.: force 22.4% Step Time Lambda 190905000 3818100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95421e+03 1.17501e+04 2.84476e+01 6.79302e+01 -8.89576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40648e+04 -1.49907e+04 -1.23212e+05 3.06131e+04 -9.25992e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -2.96462e+01 1.87800e-04 DD step 190909999 load imb.: force 23.6% Step Time Lambda 190910000 3818200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06415e+03 1.20297e+04 1.79153e+01 5.06610e+01 -8.97022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37450e+04 -1.50568e+04 -1.23341e+05 3.05855e+04 -9.27560e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 -1.24838e+01 1.92747e-04 DD step 190914999 load imb.: force 22.0% Step Time Lambda 190915000 3818300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18594e+03 1.18548e+04 1.08183e+01 8.51464e+01 -8.92469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35673e+04 -1.50010e+04 -1.22679e+05 3.05161e+04 -9.21625e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 8.46791e+01 1.99089e-04 DD step 190919999 load imb.: force 20.4% Step Time Lambda 190920000 3818400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98119e+03 1.16702e+04 1.03844e+01 6.43273e+01 -8.95737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29620e+04 -1.47849e+04 -1.22595e+05 3.09620e+04 -9.16326e+04 Temperature Pressure (bar) Constr. rmsd 3.03245e+02 -2.37062e+01 1.94692e-04 DD step 190924999 load imb.: force 18.8% Step Time Lambda 190925000 3818500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15761e+03 1.18904e+04 1.49783e+01 8.73036e+01 -8.92028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37870e+04 -1.49252e+04 -1.22765e+05 3.03554e+04 -9.24092e+04 Temperature Pressure (bar) Constr. rmsd 2.97304e+02 -8.13626e+01 1.86745e-04 DD step 190929999 load imb.: force 25.2% Step Time Lambda 190930000 3818600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99073e+03 1.18605e+04 1.42399e+01 5.30727e+01 -8.90418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44538e+04 -1.50748e+04 -1.23652e+05 3.07017e+04 -9.29500e+04 Temperature Pressure (bar) Constr. rmsd 3.00696e+02 4.19756e+00 2.01091e-04 DD step 190934999 load imb.: force 20.5% Step Time Lambda 190935000 3818700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97114e+03 1.22249e+04 2.82680e+01 6.98361e+01 -8.96063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44952e+04 -1.51374e+04 -1.23945e+05 3.02895e+04 -9.36552e+04 Temperature Pressure (bar) Constr. rmsd 2.96659e+02 4.08289e+01 1.95005e-04 DD step 190939999 load imb.: force 18.8% Step Time Lambda 190940000 3818800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22220e+03 1.16757e+04 1.62025e+01 5.87868e+01 -8.99906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38511e+04 -1.49121e+04 -1.23781e+05 3.04116e+04 -9.33692e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 4.88427e+01 2.03419e-04 DD step 190944999 load imb.: force 23.1% Step Time Lambda 190945000 3818900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94716e+03 1.18564e+04 1.17679e+01 5.49735e+01 -8.95333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30710e+04 -1.48117e+04 -1.22546e+05 3.00822e+04 -9.24635e+04 Temperature Pressure (bar) Constr. rmsd 2.94629e+02 -5.48339e+01 1.96643e-04 DD step 190949999 load imb.: force 20.5% Step Time Lambda 190950000 3819000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96332e+03 1.17718e+04 1.43945e+01 5.48709e+01 -8.93285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36136e+04 -1.47547e+04 -1.22892e+05 3.08143e+04 -9.20781e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 4.04470e+01 2.02603e-04 DD step 190954999 load imb.: force 21.8% Step Time Lambda 190955000 3819100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89650e+03 1.21863e+04 2.18985e+01 7.41453e+01 -8.93814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41421e+04 -1.49728e+04 -1.23317e+05 3.11199e+04 -9.21976e+04 Temperature Pressure (bar) Constr. rmsd 3.04791e+02 2.10230e+00 1.98839e-04 DD step 190959999 load imb.: force 23.2% Step Time Lambda 190960000 3819200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09400e+03 1.17562e+04 1.92286e+01 9.34730e+01 -8.96844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33732e+04 -1.49471e+04 -1.23042e+05 3.07273e+04 -9.23146e+04 Temperature Pressure (bar) Constr. rmsd 3.00946e+02 -2.70061e+01 1.90163e-04 DD step 190964999 load imb.: force 20.9% Step Time Lambda 190965000 3819300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93869e+03 1.18396e+04 2.41495e+01 5.08109e+01 -8.90463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38270e+04 -1.48620e+04 -1.22882e+05 3.07135e+04 -9.21686e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 -7.66149e+01 1.95781e-04 DD step 190969999 load imb.: force 22.4% Step Time Lambda 190970000 3819400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92283e+03 1.17354e+04 1.91425e+01 4.25808e+01 -8.95037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36572e+04 -1.48829e+04 -1.23324e+05 3.06772e+04 -9.26466e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 5.83015e+01 1.87526e-04 DD step 190974999 load imb.: force 24.4% Step Time Lambda 190975000 3819500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91385e+03 1.18470e+04 1.75271e+01 5.63917e+01 -8.92156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40655e+04 -1.49718e+04 -1.23418e+05 3.05487e+04 -9.28695e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 -2.81610e+01 1.98974e-04 DD step 190979999 load imb.: force 20.4% Step Time Lambda 190980000 3819600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18809e+03 1.18757e+04 2.51347e+01 5.50374e+01 -8.97063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36434e+04 -1.50720e+04 -1.23278e+05 3.06219e+04 -9.26559e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 -3.48398e+01 2.02972e-04 DD step 190984999 load imb.: force 24.2% Step Time Lambda 190985000 3819700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99352e+03 1.18342e+04 2.30410e+01 5.40302e+01 -8.92831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39456e+04 -1.50356e+04 -1.23359e+05 3.05191e+04 -9.28403e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 3.81047e+01 1.96343e-04 DD step 190989999 load imb.: force 22.1% Step Time Lambda 190990000 3819800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92333e+03 1.18724e+04 1.43971e+01 7.13169e+01 -8.93585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32179e+04 -1.48779e+04 -1.22573e+05 3.09413e+04 -9.16316e+04 Temperature Pressure (bar) Constr. rmsd 3.03042e+02 -7.83298e+00 2.01543e-04 DD step 190994999 load imb.: force 19.7% Step Time Lambda 190995000 3819900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99312e+03 1.19602e+04 3.07777e+01 6.67891e+01 -8.94507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44945e+04 -1.51800e+04 -1.24074e+05 3.00747e+04 -9.39995e+04 Temperature Pressure (bar) Constr. rmsd 2.94555e+02 -3.06181e+00 1.85609e-04 DD step 190999999 load imb.: force 21.7% Step Time Lambda 191000000 3820000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10539e+03 1.19794e+04 2.53376e+01 6.05610e+01 -8.90208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37643e+04 -1.50292e+04 -1.22644e+05 3.09584e+04 -9.16852e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 1.71521e+01 1.93609e-04 DD step 191004999 load imb.: force 22.5% Step Time Lambda 191005000 3820100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03641e+03 1.19354e+04 1.67051e+01 4.64360e+01 -8.95346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44876e+04 -1.48968e+04 -1.23884e+05 3.05790e+04 -9.33051e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 2.11834e+01 1.93496e-04 DD step 191009999 load imb.: force 20.0% Step Time Lambda 191010000 3820200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07528e+03 1.19021e+04 1.31845e+01 5.81026e+01 -8.87589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40524e+04 -1.51415e+04 -1.22904e+05 3.08794e+04 -9.20247e+04 Temperature Pressure (bar) Constr. rmsd 3.02436e+02 -2.43303e+01 2.13576e-04 DD step 191014999 load imb.: force 25.1% Step Time Lambda 191015000 3820300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91283e+03 1.20170e+04 1.73079e+01 7.22896e+01 -8.96303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42279e+04 -1.50836e+04 -1.23922e+05 3.06354e+04 -9.32870e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 5.29322e+01 1.98889e-04 DD step 191019999 load imb.: force 22.4% Step Time Lambda 191020000 3820400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14358e+03 1.17648e+04 2.30904e+01 5.05733e+01 -8.93725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35971e+04 -1.50215e+04 -1.23009e+05 3.08490e+04 -9.21600e+04 Temperature Pressure (bar) Constr. rmsd 3.02139e+02 -5.20246e+01 2.06600e-04 DD step 191024999 load imb.: force 22.6% Step Time Lambda 191025000 3820500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00792e+03 1.18307e+04 1.85057e+01 7.11549e+01 -8.95692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42146e+04 -1.51294e+04 -1.23985e+05 3.02196e+04 -9.37652e+04 Temperature Pressure (bar) Constr. rmsd 2.95974e+02 6.52020e+01 1.86655e-04 DD step 191029999 load imb.: force 21.2% Step Time Lambda 191030000 3820600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94379e+03 1.20119e+04 8.00915e+00 5.64996e+01 -8.96101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40118e+04 -1.51019e+04 -1.23704e+05 3.06729e+04 -9.30306e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 -6.55556e+01 1.95244e-04 DD step 191034999 load imb.: force 20.8% Step Time Lambda 191035000 3820700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17187e+03 1.20646e+04 1.76860e+01 5.24444e+01 -8.89608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.51145e+04 -1.23180e+05 3.03608e+04 -9.28194e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -8.26065e+01 1.96295e-04 DD step 191039999 load imb.: force 21.6% Step Time Lambda 191040000 3820800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96919e+03 1.20488e+04 1.89999e+01 7.59984e+01 -8.97272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43224e+04 -1.51337e+04 -1.24070e+05 3.01897e+04 -9.38805e+04 Temperature Pressure (bar) Constr. rmsd 2.95681e+02 -9.89632e+00 1.89136e-04 DD step 191044999 load imb.: force 21.9% Step Time Lambda 191045000 3820900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03983e+03 1.18889e+04 3.01417e+01 5.95800e+01 -8.88426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37328e+04 -1.49181e+04 -1.22475e+05 3.10116e+04 -9.14634e+04 Temperature Pressure (bar) Constr. rmsd 3.03731e+02 -1.00524e+02 1.99848e-04 DD step 191049999 load imb.: force 23.0% Step Time Lambda 191050000 3821000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98042e+03 1.18648e+04 1.44219e+01 4.65024e+01 -8.87087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41529e+04 -1.49274e+04 -1.22883e+05 3.01771e+04 -9.27058e+04 Temperature Pressure (bar) Constr. rmsd 2.95558e+02 4.07882e+01 1.96706e-04 DD step 191054999 load imb.: force 22.6% Step Time Lambda 191055000 3821100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23707e+03 1.20818e+04 1.30984e+01 3.85754e+01 -8.92228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38255e+04 -1.50736e+04 -1.22751e+05 3.06911e+04 -9.20602e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 -5.14951e+01 1.98144e-04 DD step 191059999 load imb.: force 18.7% Step Time Lambda 191060000 3821200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14038e+03 1.19005e+04 1.64484e+01 6.35617e+01 -8.91621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40923e+04 -1.51356e+04 -1.23269e+05 3.07859e+04 -9.24832e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 -5.48304e+01 1.94060e-04 DD step 191064999 load imb.: force 22.1% Step Time Lambda 191065000 3821300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03744e+03 1.19181e+04 2.04042e+01 7.14461e+01 -8.88148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37682e+04 -1.51099e+04 -1.22646e+05 3.08932e+04 -9.17523e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 -9.13549e+01 1.98803e-04 DD step 191069999 load imb.: force 23.6% Step Time Lambda 191070000 3821400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00320e+03 1.19610e+04 8.75555e+00 6.12503e+01 -8.97117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38098e+04 -1.49648e+04 -1.23452e+05 3.05647e+04 -9.28874e+04 Temperature Pressure (bar) Constr. rmsd 2.99354e+02 -7.83126e+00 2.13176e-04 DD step 191074999 load imb.: force 22.1% Step Time Lambda 191075000 3821500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12770e+03 1.18135e+04 1.47319e+01 7.47993e+01 -8.97214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35866e+04 -1.49858e+04 -1.23263e+05 3.06053e+04 -9.26578e+04 Temperature Pressure (bar) Constr. rmsd 2.99751e+02 -2.05021e+01 1.88851e-04 DD step 191079999 load imb.: force 19.4% Step Time Lambda 191080000 3821600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28680e+03 1.20871e+04 1.56383e+01 5.24038e+01 -8.93878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48366e+04 -1.51758e+04 -1.23958e+05 3.11323e+04 -9.28259e+04 Temperature Pressure (bar) Constr. rmsd 3.04913e+02 5.39269e+01 2.02694e-04 DD step 191084999 load imb.: force 21.4% Step Time Lambda 191085000 3821700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08045e+03 1.21691e+04 6.99505e+00 7.55945e+01 -8.88242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52080e+04 -1.52274e+04 -1.23927e+05 3.05207e+04 -9.34066e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 1.19079e+01 1.94216e-04 DD step 191089999 load imb.: force 24.2% Step Time Lambda 191090000 3821800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08116e+03 1.20418e+04 5.99784e+00 5.09421e+01 -8.85689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43647e+04 -1.52101e+04 -1.22964e+05 3.07019e+04 -9.22620e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 -5.34904e+01 2.04772e-04 DD step 191094999 load imb.: force 19.7% Step Time Lambda 191095000 3821900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97986e+03 1.18257e+04 2.84182e+01 8.57792e+01 -8.93069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37557e+04 -1.51029e+04 -1.23246e+05 3.02343e+04 -9.30116e+04 Temperature Pressure (bar) Constr. rmsd 2.96118e+02 4.39109e+01 2.01597e-04 DD step 191099999 load imb.: force 21.5% Step Time Lambda 191100000 3822000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00945e+03 1.17171e+04 2.18441e+01 6.90399e+01 -8.99651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32852e+04 -1.49417e+04 -1.23375e+05 3.05905e+04 -9.27841e+04 Temperature Pressure (bar) Constr. rmsd 2.99607e+02 -3.72232e+01 1.95432e-04 DD step 191104999 load imb.: force 20.5% Step Time Lambda 191105000 3822100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23922e+03 1.17498e+04 1.00776e+01 6.77454e+01 -8.90502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40214e+04 -1.51347e+04 -1.23139e+05 3.05640e+04 -9.25754e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 3.88818e+01 1.93224e-04 DD step 191109999 load imb.: force 21.3% Step Time Lambda 191110000 3822200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95610e+03 1.18563e+04 2.49571e+01 6.55308e+01 -8.88212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43198e+04 -1.49989e+04 -1.23237e+05 3.02465e+04 -9.29905e+04 Temperature Pressure (bar) Constr. rmsd 2.96237e+02 2.83073e+01 1.95756e-04 DD step 191114999 load imb.: force 22.5% Step Time Lambda 191115000 3822300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07422e+03 1.17909e+04 1.92244e+01 5.98563e+01 -8.95797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35290e+04 -1.49689e+04 -1.23133e+05 3.13827e+04 -9.17507e+04 Temperature Pressure (bar) Constr. rmsd 3.07366e+02 1.70348e+01 2.03006e-04 DD step 191119999 load imb.: force 24.2% Step Time Lambda 191120000 3822400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93220e+03 1.20413e+04 1.12955e+01 6.11267e+01 -8.90154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39738e+04 -1.51061e+04 -1.23049e+05 3.06946e+04 -9.23548e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 7.77981e+01 1.95610e-04 DD step 191124999 load imb.: force 23.0% Step Time Lambda 191125000 3822500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90977e+03 1.18186e+04 1.62960e+01 5.73411e+01 -8.95853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48777e+04 -1.49036e+04 -1.24565e+05 3.04942e+04 -9.40703e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 7.29073e+01 2.02612e-04 DD step 191129999 load imb.: force 21.1% Step Time Lambda 191130000 3822600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02708e+03 1.18030e+04 1.60334e+01 5.14641e+01 -8.97402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38146e+04 -1.50176e+04 -1.23675e+05 3.09139e+04 -9.27610e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 2.11461e+01 1.90449e-04 DD step 191134999 load imb.: force 26.6% Step Time Lambda 191135000 3822700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16443e+03 1.16976e+04 2.00279e+01 6.13349e+01 -8.93118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37547e+04 -1.50315e+04 -1.23155e+05 3.04684e+04 -9.26862e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 6.03683e+01 1.95469e-04 DD step 191139999 load imb.: force 22.7% Step Time Lambda 191140000 3822800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14380e+03 1.20171e+04 2.80927e+01 6.48347e+01 -8.90749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39188e+04 -1.50704e+04 -1.22810e+05 3.03882e+04 -9.24221e+04 Temperature Pressure (bar) Constr. rmsd 2.97625e+02 -4.04060e+01 1.95055e-04 DD step 191144999 load imb.: force 21.0% Step Time Lambda 191145000 3822900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09067e+03 1.15737e+04 1.83193e+01 6.08439e+01 -8.92579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35911e+04 -1.48876e+04 -1.22993e+05 3.04247e+04 -9.25682e+04 Temperature Pressure (bar) Constr. rmsd 2.97983e+02 -2.25261e+01 1.92455e-04 DD step 191149999 load imb.: force 22.9% Step Time Lambda 191150000 3823000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00087e+03 1.20244e+04 3.03307e+01 5.65679e+01 -8.90725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37360e+04 -1.50657e+04 -1.22762e+05 3.09175e+04 -9.18447e+04 Temperature Pressure (bar) Constr. rmsd 3.02809e+02 -3.50118e+01 2.04173e-04 DD step 191154999 load imb.: force 21.9% Step Time Lambda 191155000 3823100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04660e+03 1.18923e+04 3.19459e+01 5.44768e+01 -9.01043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37574e+04 -1.50179e+04 -1.23854e+05 3.07594e+04 -9.30948e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 -1.10017e+02 1.97392e-04 DD step 191159999 load imb.: force 22.5% Step Time Lambda 191160000 3823200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13254e+03 1.17916e+04 1.31309e+01 5.31317e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34301e+04 -1.48630e+04 -1.22568e+05 3.05328e+04 -9.20355e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 -2.57869e+01 1.98303e-04 DD step 191164999 load imb.: force 19.4% Step Time Lambda 191165000 3823300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06692e+03 1.18552e+04 1.20532e+01 7.80221e+01 -8.91442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41023e+04 -1.49355e+04 -1.23170e+05 3.08497e+04 -9.23202e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 4.95464e+01 1.98700e-04 DD step 191169999 load imb.: force 18.6% Step Time Lambda 191170000 3823400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07762e+03 1.17677e+04 1.88670e+01 4.23075e+01 -8.97181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35389e+04 -1.49639e+04 -1.23314e+05 3.08890e+04 -9.24255e+04 Temperature Pressure (bar) Constr. rmsd 3.02530e+02 -5.76022e+01 1.92759e-04 Writing checkpoint, step 191171265 at Wed Apr 8 02:37:38 2015 DD step 191174999 load imb.: force 20.3% Step Time Lambda 191175000 3823500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11827e+03 1.19361e+04 1.20580e+01 8.20707e+01 -8.94807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37736e+04 -1.51256e+04 -1.23231e+05 3.04663e+04 -9.27651e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 -2.46325e+01 1.91622e-04 DD step 191179999 load imb.: force 23.4% Step Time Lambda 191180000 3823600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06078e+03 1.20297e+04 2.06925e+01 6.81864e+01 -8.94104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44124e+04 -1.51208e+04 -1.23764e+05 3.03102e+04 -9.34540e+04 Temperature Pressure (bar) Constr. rmsd 2.96861e+02 -9.76957e+01 2.01664e-04 DD step 191184999 load imb.: force 22.3% Step Time Lambda 191185000 3823700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91508e+03 1.19803e+04 1.36529e+01 3.63558e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43330e+04 -1.51233e+04 -1.23660e+05 3.07453e+04 -9.29152e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 8.72669e+01 1.98411e-04 DD step 191189999 load imb.: force 23.1% Step Time Lambda 191190000 3823800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92201e+03 1.17981e+04 2.77794e+01 6.66409e+01 -8.96535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38597e+04 -1.49291e+04 -1.23628e+05 3.08997e+04 -9.27280e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 -2.08836e+01 2.06583e-04 DD step 191194999 load imb.: force 22.3% Step Time Lambda 191195000 3823900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99313e+03 1.20343e+04 9.22673e+00 6.54525e+01 -8.93213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42818e+04 -1.49779e+04 -1.23479e+05 3.08113e+04 -9.26676e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 2.21226e+01 1.98768e-04 DD step 191199999 load imb.: force 22.7% Step Time Lambda 191200000 3824000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17749e+03 1.20209e+04 1.07682e+01 7.85070e+01 -8.92510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46821e+04 -1.52036e+04 -1.23849e+05 3.07444e+04 -9.31046e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 -7.69592e+01 1.92062e-04 DD step 191204999 load imb.: force 21.8% Step Time Lambda 191205000 3824100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14585e+03 1.18791e+04 1.00728e+01 9.59744e+01 -8.93008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39368e+04 -1.49747e+04 -1.23081e+05 3.01806e+04 -9.29007e+04 Temperature Pressure (bar) Constr. rmsd 2.95592e+02 -9.45975e+01 1.91776e-04 DD step 191209999 load imb.: force 21.5% Step Time Lambda 191210000 3824200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95206e+03 1.16174e+04 1.96509e+01 5.78336e+01 -8.92195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31312e+04 -1.48465e+04 -1.22550e+05 3.08525e+04 -9.16978e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 -2.22912e+00 1.94943e-04 DD step 191214999 load imb.: force 20.9% Step Time Lambda 191215000 3824300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91366e+03 1.19284e+04 1.95465e+01 5.70875e+01 -8.94857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38520e+04 -1.48374e+04 -1.23256e+05 3.03781e+04 -9.28782e+04 Temperature Pressure (bar) Constr. rmsd 2.97526e+02 -1.08105e+02 1.97652e-04 DD step 191219999 load imb.: force 21.5% Step Time Lambda 191220000 3824400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95290e+03 1.20779e+04 1.47952e+01 4.83713e+01 -8.94267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42166e+04 -1.50949e+04 -1.23644e+05 3.07574e+04 -9.28869e+04 Temperature Pressure (bar) Constr. rmsd 3.01241e+02 2.31561e+01 2.00389e-04 DD step 191224999 load imb.: force 20.6% Step Time Lambda 191225000 3824500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12609e+03 1.18739e+04 1.37837e+01 5.49669e+01 -8.97932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36462e+04 -1.48968e+04 -1.23267e+05 3.05776e+04 -9.26898e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 4.49193e+01 1.83571e-04 DD step 191229999 load imb.: force 21.8% Step Time Lambda 191230000 3824600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27354e+03 1.20369e+04 2.38844e+01 7.54865e+01 -8.91028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40887e+04 -1.53319e+04 -1.23114e+05 3.01906e+04 -9.29229e+04 Temperature Pressure (bar) Constr. rmsd 2.95690e+02 -4.50886e+01 1.91791e-04 DD step 191234999 load imb.: force 19.6% Step Time Lambda 191235000 3824700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13293e+03 1.18248e+04 3.32431e+01 6.35916e+01 -8.87509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41294e+04 -1.51074e+04 -1.22933e+05 3.06736e+04 -9.22595e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -3.02861e+01 1.96954e-04 DD step 191239999 load imb.: force 22.0% Step Time Lambda 191240000 3824800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87514e+03 1.17185e+04 1.38394e+01 7.03546e+01 -8.93803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36026e+04 -1.48333e+04 -1.23138e+05 3.07246e+04 -9.24137e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 -3.60428e+00 1.88472e-04 DD step 191244999 load imb.: force 25.5% Step Time Lambda 191245000 3824900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92225e+03 1.19619e+04 1.39127e+01 3.99835e+01 -8.89050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40870e+04 -1.50114e+04 -1.23065e+05 3.05331e+04 -9.25322e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 3.77199e+01 1.96791e-04 DD step 191249999 load imb.: force 24.4% Step Time Lambda 191250000 3825000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81079e+03 1.20737e+04 1.62019e+01 6.47528e+01 -8.87189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42417e+04 -1.49688e+04 -1.22964e+05 3.07418e+04 -9.22222e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 -2.87714e+01 1.92842e-04 DD step 191254999 load imb.: force 23.0% Step Time Lambda 191255000 3825100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11211e+03 1.18721e+04 1.17133e+01 5.30940e+01 -8.89246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44175e+04 -1.51311e+04 -1.23424e+05 3.05887e+04 -9.28355e+04 Temperature Pressure (bar) Constr. rmsd 2.99589e+02 7.26283e+01 1.98116e-04 DD step 191259999 load imb.: force 24.0% Step Time Lambda 191260000 3825200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01756e+03 1.18234e+04 2.07253e+01 6.11838e+01 -8.95991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39275e+04 -1.50469e+04 -1.23651e+05 3.07122e+04 -9.29384e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 7.58008e+01 2.06595e-04 DD step 191264999 load imb.: force 25.2% Step Time Lambda 191265000 3825300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12754e+03 1.20611e+04 1.29258e+01 4.48432e+01 -8.89333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47438e+04 -1.51384e+04 -1.23569e+05 3.05970e+04 -9.29722e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 -8.11129e+00 1.94155e-04 DD step 191269999 load imb.: force 21.7% Step Time Lambda 191270000 3825400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02135e+03 1.16638e+04 1.02000e+01 8.19986e+01 -8.93225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38272e+04 -1.49430e+04 -1.23315e+05 3.04950e+04 -9.28203e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 -2.75362e+01 1.84245e-04 DD step 191274999 load imb.: force 20.6% Step Time Lambda 191275000 3825500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24122e+03 1.19687e+04 9.97598e+00 3.98336e+01 -8.96120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31628e+04 -1.50034e+04 -1.22518e+05 3.05603e+04 -9.19582e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 -7.01858e+01 1.92172e-04 DD step 191279999 load imb.: force 27.9% Step Time Lambda 191280000 3825600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09439e+03 1.20681e+04 1.85793e+01 5.80251e+01 -8.91325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41633e+04 -1.49954e+04 -1.23052e+05 3.08118e+04 -9.22403e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 8.18526e+01 2.00011e-04 DD step 191284999 load imb.: force 21.1% Step Time Lambda 191285000 3825700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15129e+03 1.20107e+04 1.47264e+01 7.71439e+01 -8.93226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44201e+04 -1.51699e+04 -1.23659e+05 3.00981e+04 -9.35606e+04 Temperature Pressure (bar) Constr. rmsd 2.94784e+02 3.57803e+01 1.86063e-04 DD step 191289999 load imb.: force 21.6% Step Time Lambda 191290000 3825800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04932e+03 1.18802e+04 2.93174e+01 5.52783e+01 -8.91459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44233e+04 -1.50723e+04 -1.23627e+05 3.04604e+04 -9.31670e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 -3.72891e+01 1.85779e-04 DD step 191294999 load imb.: force 20.2% Step Time Lambda 191295000 3825900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02727e+03 1.18647e+04 2.75798e+01 6.87902e+01 -8.95301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41184e+04 -1.49461e+04 -1.23606e+05 3.10153e+04 -9.25910e+04 Temperature Pressure (bar) Constr. rmsd 3.03767e+02 2.11492e+01 1.83512e-04 DD step 191299999 load imb.: force 22.0% Step Time Lambda 191300000 3826000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00029e+03 1.18479e+04 1.07369e+01 7.39898e+01 -8.90404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36256e+04 -1.50559e+04 -1.22789e+05 3.06353e+04 -9.21537e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 -5.54440e+01 1.94184e-04 DD step 191304999 load imb.: force 22.9% Step Time Lambda 191305000 3826100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95697e+03 1.17347e+04 2.32454e+01 8.39738e+01 -8.92075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41105e+04 -1.49491e+04 -1.23468e+05 3.06713e+04 -9.27970e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 7.88630e+01 1.88492e-04 DD step 191309999 load imb.: force 24.5% Step Time Lambda 191310000 3826200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14213e+03 1.17572e+04 3.18845e+01 5.32943e+01 -8.98246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38960e+04 -1.51316e+04 -1.23868e+05 3.02536e+04 -9.36141e+04 Temperature Pressure (bar) Constr. rmsd 2.96307e+02 -2.35391e+01 1.92791e-04 DD step 191314999 load imb.: force 21.8% Step Time Lambda 191315000 3826300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84272e+03 1.19788e+04 2.27799e+01 5.11038e+01 -8.91687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40822e+04 -1.50544e+04 -1.23410e+05 3.08909e+04 -9.25189e+04 Temperature Pressure (bar) Constr. rmsd 3.02549e+02 -2.42998e+00 1.94625e-04 DD step 191319999 load imb.: force 21.6% Step Time Lambda 191320000 3826400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96816e+03 1.19002e+04 1.04770e+01 7.21632e+01 -8.88949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40985e+04 -1.50301e+04 -1.23073e+05 3.07194e+04 -9.23532e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 6.41472e+01 1.87932e-04 DD step 191324999 load imb.: force 23.2% Step Time Lambda 191325000 3826500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10253e+03 1.19914e+04 2.08509e+01 4.67270e+01 -8.87638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39992e+04 -1.50763e+04 -1.22678e+05 3.04536e+04 -9.22242e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 -1.07743e+01 2.05906e-04 DD step 191329999 load imb.: force 21.1% Step Time Lambda 191330000 3826600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01797e+03 1.17567e+04 1.58160e+01 7.44900e+01 -8.90624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38295e+04 -1.50781e+04 -1.23105e+05 3.05613e+04 -9.25438e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 -5.48410e+01 2.01597e-04 DD step 191334999 load imb.: force 20.3% Step Time Lambda 191335000 3826700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03157e+03 1.19434e+04 8.56239e+00 4.27427e+01 -8.88681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39235e+04 -1.49250e+04 -1.22690e+05 3.10869e+04 -9.16033e+04 Temperature Pressure (bar) Constr. rmsd 3.04469e+02 -9.60312e+01 2.08817e-04 DD step 191339999 load imb.: force 22.1% Step Time Lambda 191340000 3826800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04234e+03 1.19636e+04 1.71813e+01 5.78484e+01 -8.89239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37585e+04 -1.50245e+04 -1.22626e+05 3.07102e+04 -9.19158e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -4.13339e+01 2.00202e-04 DD step 191344999 load imb.: force 23.0% Step Time Lambda 191345000 3826900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00472e+03 1.16780e+04 2.00229e+01 6.05576e+01 -8.95616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38346e+04 -1.50099e+04 -1.23643e+05 3.03850e+04 -9.32578e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 7.90892e-01 1.90651e-04 DD step 191349999 load imb.: force 18.1% Step Time Lambda 191350000 3827000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06609e+03 1.17794e+04 3.15125e+01 4.44055e+01 -8.93997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37560e+04 -1.49319e+04 -1.23166e+05 3.00742e+04 -9.30920e+04 Temperature Pressure (bar) Constr. rmsd 2.94550e+02 -2.54615e+01 1.97782e-04 DD step 191354999 load imb.: force 20.0% Step Time Lambda 191355000 3827100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94205e+03 1.20443e+04 1.56065e+01 6.37709e+01 -8.89521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42916e+04 -1.51060e+04 -1.23284e+05 3.04847e+04 -9.27992e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 -6.26977e+01 1.98480e-04 DD step 191359999 load imb.: force 22.9% Step Time Lambda 191360000 3827200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07449e+03 1.17978e+04 1.79941e+01 5.53768e+01 -8.92776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40919e+04 -1.50565e+04 -1.23480e+05 3.11155e+04 -9.23649e+04 Temperature Pressure (bar) Constr. rmsd 3.04749e+02 4.11317e+01 1.99785e-04 DD step 191364999 load imb.: force 22.6% Step Time Lambda 191365000 3827300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08598e+03 1.20277e+04 1.43052e+01 5.86571e+01 -8.96548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39511e+04 -1.51744e+04 -1.23594e+05 3.06740e+04 -9.29197e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 1.62743e+00 1.93669e-04 DD step 191369999 load imb.: force 23.6% Step Time Lambda 191370000 3827400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14785e+03 1.18951e+04 4.76394e+00 8.32447e+01 -8.91113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39482e+04 -1.51585e+04 -1.23087e+05 2.98982e+04 -9.31888e+04 Temperature Pressure (bar) Constr. rmsd 2.92827e+02 1.43520e+01 1.82389e-04 DD step 191374999 load imb.: force 19.3% Step Time Lambda 191375000 3827500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11667e+03 1.19925e+04 1.67040e+01 4.20166e+01 -9.04231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48651e+04 -1.51530e+04 -1.25273e+05 3.07633e+04 -9.45100e+04 Temperature Pressure (bar) Constr. rmsd 3.01299e+02 1.24857e+02 1.89534e-04 DD step 191379999 load imb.: force 21.8% Step Time Lambda 191380000 3827600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12823e+03 1.15997e+04 8.91065e+00 5.76804e+01 -8.93223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40964e+04 -1.48512e+04 -1.23475e+05 3.03562e+04 -9.31191e+04 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 -6.42035e+00 1.78318e-04 DD step 191384999 load imb.: force 20.9% Step Time Lambda 191385000 3827700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02744e+03 1.17880e+04 8.36003e+00 6.35829e+01 -8.92807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38458e+04 -1.49564e+04 -1.23196e+05 3.05001e+04 -9.26954e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 1.64369e+01 1.93662e-04 DD step 191389999 load imb.: force 21.0% Step Time Lambda 191390000 3827800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99008e+03 1.18633e+04 1.75981e+01 6.19102e+01 -8.93495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42750e+04 -1.49814e+04 -1.23673e+05 3.08935e+04 -9.27795e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 2.44157e+01 1.94712e-04 DD step 191394999 load imb.: force 23.7% Step Time Lambda 191395000 3827900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06630e+03 1.18894e+04 2.37535e+01 7.80339e+01 -8.92469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37172e+04 -1.49327e+04 -1.22839e+05 3.08481e+04 -9.19912e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 8.29588e+00 2.00669e-04 DD step 191399999 load imb.: force 23.3% Step Time Lambda 191400000 3828000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17148e+03 1.17872e+04 9.58803e+00 4.74821e+01 -8.96743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35446e+04 -1.50415e+04 -1.23245e+05 3.06329e+04 -9.26118e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -1.26499e+02 2.01969e-04 DD step 191404999 load imb.: force 22.1% Step Time Lambda 191405000 3828100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85393e+03 1.19272e+04 2.49554e+01 5.64167e+01 -8.93239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39137e+04 -1.49922e+04 -1.23367e+05 3.05944e+04 -9.27729e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 -8.23994e+01 2.05253e-04 DD step 191409999 load imb.: force 25.6% Step Time Lambda 191410000 3828200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93529e+03 1.20314e+04 1.59381e+01 6.27591e+01 -8.95801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37370e+04 -1.50939e+04 -1.23366e+05 3.09996e+04 -9.23661e+04 Temperature Pressure (bar) Constr. rmsd 3.03613e+02 4.61770e+01 1.89509e-04 DD step 191414999 load imb.: force 21.4% Step Time Lambda 191415000 3828300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32848e+03 1.20687e+04 2.26455e+01 5.33372e+01 -8.96115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39470e+04 -1.52459e+04 -1.23331e+05 3.08226e+04 -9.25085e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 -5.40152e+01 1.89871e-04 DD step 191419999 load imb.: force 22.0% Step Time Lambda 191420000 3828400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05283e+03 1.20516e+04 1.35112e+01 6.55630e+01 -8.92213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39736e+04 -1.50804e+04 -1.23092e+05 3.04925e+04 -9.25992e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 -6.68511e-01 2.04974e-04 DD step 191424999 load imb.: force 24.3% Step Time Lambda 191425000 3828500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79267e+03 1.22474e+04 1.64739e+01 6.21577e+01 -8.92539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41646e+04 -1.49370e+04 -1.23237e+05 3.06571e+04 -9.25797e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 2.67389e+00 1.91190e-04 DD step 191429999 load imb.: force 22.1% Step Time Lambda 191430000 3828600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11027e+03 1.19782e+04 1.14978e+01 5.42348e+01 -8.97921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38537e+04 -1.50950e+04 -1.23587e+05 3.06242e+04 -9.29624e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 -5.96260e+01 2.11226e-04 DD step 191434999 load imb.: force 25.3% Step Time Lambda 191435000 3828700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90602e+03 1.20169e+04 1.88135e+01 7.01915e+01 -8.91895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41339e+04 -1.50187e+04 -1.23330e+05 3.06163e+04 -9.27139e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 3.92610e+01 1.98877e-04 DD step 191439999 load imb.: force 22.0% Step Time Lambda 191440000 3828800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96806e+03 1.19739e+04 2.42699e+01 5.73197e+01 -8.91408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47773e+04 -1.51609e+04 -1.24055e+05 3.07784e+04 -9.32770e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 1.58341e+02 2.03832e-04 DD step 191444999 load imb.: force 25.0% Step Time Lambda 191445000 3828900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19942e+03 1.18938e+04 1.72999e+01 6.05545e+01 -8.94584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36644e+04 -1.50318e+04 -1.22984e+05 3.06763e+04 -9.23074e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 1.84786e+01 2.03916e-04 DD step 191449999 load imb.: force 22.5% Step Time Lambda 191450000 3829000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17472e+03 1.18720e+04 2.09228e+01 6.40433e+01 -8.90499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39179e+04 -1.50138e+04 -1.22850e+05 3.05889e+04 -9.22610e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -1.73395e+01 2.04415e-04 DD step 191454999 load imb.: force 19.7% Step Time Lambda 191455000 3829100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03657e+03 1.19463e+04 1.93483e+01 5.03601e+01 -8.95330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38076e+04 -1.49806e+04 -1.23269e+05 3.01978e+04 -9.30708e+04 Temperature Pressure (bar) Constr. rmsd 2.95760e+02 -1.24344e+01 1.89308e-04 DD step 191459999 load imb.: force 21.8% Step Time Lambda 191460000 3829200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10246e+03 1.19141e+04 8.13905e+00 6.32675e+01 -8.91559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35590e+04 -1.51224e+04 -1.22749e+05 3.05062e+04 -9.22431e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 -1.15505e+02 1.97679e-04 DD step 191464999 load imb.: force 24.2% Step Time Lambda 191465000 3829300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00628e+03 1.16817e+04 1.55408e+01 4.74367e+01 -8.90610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30754e+04 -1.49343e+04 -1.22320e+05 3.06426e+04 -9.16772e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 -2.38036e+01 2.01043e-04 DD step 191469999 load imb.: force 25.4% Step Time Lambda 191470000 3829400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04616e+03 1.18975e+04 1.61949e+01 5.65011e+01 -8.90454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41036e+04 -1.51690e+04 -1.23302e+05 3.02395e+04 -9.30621e+04 Temperature Pressure (bar) Constr. rmsd 2.96169e+02 -3.46430e+01 1.85930e-04 DD step 191474999 load imb.: force 21.2% Step Time Lambda 191475000 3829500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08448e+03 1.18649e+04 1.28055e+01 5.70826e+01 -8.92922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41417e+04 -1.50436e+04 -1.23458e+05 3.09892e+04 -9.24690e+04 Temperature Pressure (bar) Constr. rmsd 3.03512e+02 9.37674e+01 2.07558e-04 DD step 191479999 load imb.: force 20.2% Step Time Lambda 191480000 3829600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12579e+03 1.21263e+04 1.63382e+01 6.62571e+01 -8.96725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47550e+04 -1.51285e+04 -1.24221e+05 3.05162e+04 -9.37051e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 4.06062e+00 2.07991e-04 DD step 191484999 load imb.: force 22.2% Step Time Lambda 191485000 3829700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08889e+03 1.21186e+04 6.37549e+00 6.62512e+01 -8.91213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42444e+04 -1.50508e+04 -1.23136e+05 3.07744e+04 -9.23620e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 4.07095e+01 2.15142e-04 DD step 191489999 load imb.: force 19.5% Step Time Lambda 191490000 3829800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12948e+03 1.18539e+04 9.86006e+00 6.37408e+01 -8.94781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41654e+04 -1.49505e+04 -1.23537e+05 3.06430e+04 -9.28941e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 1.24532e+02 1.94163e-04 DD step 191494999 load imb.: force 22.2% Step Time Lambda 191495000 3829900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10591e+03 1.19436e+04 1.22628e+01 8.06094e+01 -8.90541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42813e+04 -1.51689e+04 -1.23362e+05 3.08803e+04 -9.24816e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 2.19288e+00 1.98308e-04 DD step 191499999 load imb.: force 19.0% Step Time Lambda 191500000 3830000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81937e+03 1.19371e+04 1.98048e+01 6.62376e+01 -8.89392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44252e+04 -1.49487e+04 -1.23471e+05 3.04280e+04 -9.30426e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 -1.03163e+02 2.02437e-04 DD step 191504999 load imb.: force 20.4% Step Time Lambda 191505000 3830100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04859e+03 1.17466e+04 1.17294e+01 7.72181e+01 -8.93408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37144e+04 -1.50611e+04 -1.23232e+05 3.08588e+04 -9.23734e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 -2.98451e+00 1.98858e-04 DD step 191509999 load imb.: force 20.8% Step Time Lambda 191510000 3830200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11827e+03 1.21179e+04 1.80090e+01 5.23336e+01 -8.93802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42059e+04 -1.50926e+04 -1.23372e+05 3.07373e+04 -9.26349e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 -1.74381e+01 1.95508e-04 DD step 191514999 load imb.: force 23.5% Step Time Lambda 191515000 3830300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17260e+03 1.20408e+04 1.87347e+01 3.99408e+01 -8.93060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43491e+04 -1.51476e+04 -1.23531e+05 3.02514e+04 -9.32791e+04 Temperature Pressure (bar) Constr. rmsd 2.96286e+02 -3.03814e+01 1.86357e-04 DD step 191519999 load imb.: force 27.3% Step Time Lambda 191520000 3830400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11471e+03 1.19367e+04 2.51228e+01 7.06350e+01 -8.92558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40032e+04 -1.51562e+04 -1.23268e+05 3.07691e+04 -9.24989e+04 Temperature Pressure (bar) Constr. rmsd 3.01356e+02 6.92504e+01 2.03187e-04 DD step 191524999 load imb.: force 19.5% Step Time Lambda 191525000 3830500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14991e+03 1.17673e+04 1.12087e+01 5.85012e+01 -8.92457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35528e+04 -1.50627e+04 -1.22874e+05 3.08913e+04 -9.19830e+04 Temperature Pressure (bar) Constr. rmsd 3.02553e+02 2.41756e+01 2.00642e-04 DD step 191529999 load imb.: force 20.7% Step Time Lambda 191530000 3830600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98572e+03 1.15989e+04 2.41495e+01 6.06151e+01 -8.89267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33471e+04 -1.47958e+04 -1.22400e+05 3.08313e+04 -9.15690e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 3.80252e+01 1.84150e-04 DD step 191534999 load imb.: force 20.0% Step Time Lambda 191535000 3830700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16443e+03 1.19800e+04 1.60578e+01 5.82824e+01 -8.90548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46995e+04 -1.50886e+04 -1.23624e+05 3.06514e+04 -9.29729e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 7.62132e+01 1.89844e-04 DD step 191539999 load imb.: force 22.4% Step Time Lambda 191540000 3830800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75989e+03 1.19988e+04 1.91520e+01 5.01042e+01 -8.87084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41727e+04 -1.50361e+04 -1.23089e+05 3.05435e+04 -9.25458e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 -3.23802e+01 1.94072e-04 DD step 191544999 load imb.: force 22.0% Step Time Lambda 191545000 3830900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80281e+03 1.20856e+04 2.48936e+01 4.81921e+01 -8.82467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43802e+04 -1.50652e+04 -1.22731e+05 3.07339e+04 -9.19968e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 -9.18536e-01 1.99361e-04 DD step 191549999 load imb.: force 22.2% Step Time Lambda 191550000 3831000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99177e+03 1.18292e+04 1.30197e+01 5.36415e+01 -8.86837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37460e+04 -1.48610e+04 -1.22403e+05 3.05889e+04 -9.18142e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 1.36095e+02 2.05454e-04 DD step 191554999 load imb.: force 20.5% Step Time Lambda 191555000 3831100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11594e+03 1.18509e+04 1.16711e+01 5.32249e+01 -8.89997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37691e+04 -1.49920e+04 -1.22729e+05 3.05639e+04 -9.21652e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 -8.02221e+01 1.98416e-04 DD step 191559999 load imb.: force 24.0% Step Time Lambda 191560000 3831200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12321e+03 1.20104e+04 1.73352e+01 5.51524e+01 -8.89847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35716e+04 -1.49574e+04 -1.22308e+05 3.09697e+04 -9.13379e+04 Temperature Pressure (bar) Constr. rmsd 3.03321e+02 -2.15570e+01 1.93285e-04 DD step 191564999 load imb.: force 23.6% Step Time Lambda 191565000 3831300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96376e+03 1.20766e+04 1.78004e+01 5.37015e+01 -8.96148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42464e+04 -1.51217e+04 -1.23871e+05 3.04245e+04 -9.34467e+04 Temperature Pressure (bar) Constr. rmsd 2.97980e+02 -1.86577e+01 1.97366e-04 DD step 191569999 load imb.: force 23.5% Step Time Lambda 191570000 3831400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05638e+03 1.18792e+04 1.02689e+01 6.68619e+01 -8.93649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39051e+04 -1.50951e+04 -1.23352e+05 3.02713e+04 -9.30811e+04 Temperature Pressure (bar) Constr. rmsd 2.96480e+02 -8.90560e+00 1.98209e-04 DD step 191574999 load imb.: force 24.2% Step Time Lambda 191575000 3831500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17531e+03 1.18951e+04 2.01388e+01 5.53747e+01 -8.93623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41944e+04 -1.50633e+04 -1.23474e+05 3.04091e+04 -9.30650e+04 Temperature Pressure (bar) Constr. rmsd 2.97830e+02 9.22220e+01 1.88634e-04 DD step 191579999 load imb.: force 23.1% Step Time Lambda 191580000 3831600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13655e+03 1.20417e+04 2.04001e+01 6.46318e+01 -8.91631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41830e+04 -1.51001e+04 -1.23183e+05 3.03706e+04 -9.28124e+04 Temperature Pressure (bar) Constr. rmsd 2.97453e+02 1.90650e+01 1.99339e-04 DD step 191584999 load imb.: force 26.1% Step Time Lambda 191585000 3831700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08768e+03 1.18295e+04 2.22288e+01 8.31920e+01 -8.97241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38178e+04 -1.49251e+04 -1.23444e+05 3.06412e+04 -9.28033e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 5.52154e+01 1.92610e-04 DD step 191589999 load imb.: force 19.6% Step Time Lambda 191590000 3831800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02250e+03 1.18265e+04 1.19860e+01 4.93135e+01 -8.87594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40237e+04 -1.50092e+04 -1.22882e+05 3.02267e+04 -9.26553e+04 Temperature Pressure (bar) Constr. rmsd 2.96043e+02 -7.46659e+00 1.84490e-04 DD step 191594999 load imb.: force 21.1% Step Time Lambda 191595000 3831900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13089e+03 1.19501e+04 9.77269e+00 5.84956e+01 -8.96240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41604e+04 -1.51299e+04 -1.23765e+05 3.10262e+04 -9.27389e+04 Temperature Pressure (bar) Constr. rmsd 3.03874e+02 -4.80543e+00 2.05274e-04 DD step 191599999 load imb.: force 23.3% Step Time Lambda 191600000 3832000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05976e+03 1.21194e+04 1.23205e+01 5.48220e+01 -8.92068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42178e+04 -1.51864e+04 -1.23365e+05 3.02187e+04 -9.31461e+04 Temperature Pressure (bar) Constr. rmsd 2.95965e+02 -3.42668e+00 1.99814e-04 DD step 191604999 load imb.: force 22.4% Step Time Lambda 191605000 3832100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15074e+03 1.18964e+04 9.00574e+00 4.52939e+01 -8.95826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38949e+04 -1.50422e+04 -1.23418e+05 3.08878e+04 -9.25305e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 -6.27122e+01 1.95556e-04 DD step 191609999 load imb.: force 21.4% Step Time Lambda 191610000 3832200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05348e+03 1.22894e+04 1.07328e+01 5.64484e+01 -8.94528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47406e+04 -1.52368e+04 -1.24020e+05 3.14366e+04 -9.25836e+04 Temperature Pressure (bar) Constr. rmsd 3.07893e+02 -2.45695e+01 2.11542e-04 DD step 191614999 load imb.: force 22.3% Step Time Lambda 191615000 3832300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09711e+03 1.18590e+04 2.11810e+01 5.71896e+01 -8.96030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41191e+04 -1.50560e+04 -1.23744e+05 3.08385e+04 -9.29051e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 -2.55985e+01 1.98158e-04 DD step 191619999 load imb.: force 21.5% Step Time Lambda 191620000 3832400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07765e+03 1.19397e+04 1.97657e+01 4.94536e+01 -8.94738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40972e+04 -1.51823e+04 -1.23667e+05 3.07745e+04 -9.28923e+04 Temperature Pressure (bar) Constr. rmsd 3.01408e+02 -7.63164e+00 1.99463e-04 DD step 191624999 load imb.: force 20.6% Step Time Lambda 191625000 3832500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87106e+03 1.19129e+04 2.36005e+01 6.58933e+01 -8.91745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37497e+04 -1.48887e+04 -1.22940e+05 3.05351e+04 -9.24045e+04 Temperature Pressure (bar) Constr. rmsd 2.99064e+02 -4.03197e+01 1.93570e-04 Writing checkpoint, step 191629010 at Wed Apr 8 02:52:38 2015 DD step 191629999 load imb.: force 21.5% Step Time Lambda 191630000 3832600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15022e+03 1.17543e+04 1.89064e+01 5.66967e+01 -8.93068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41994e+04 -1.49228e+04 -1.23449e+05 3.08605e+04 -9.25884e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 9.35603e+01 2.08648e-04 DD step 191634999 load imb.: force 26.5% Step Time Lambda 191635000 3832700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23414e+03 1.19145e+04 9.92625e+00 6.52266e+01 -8.93869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39334e+04 -1.50543e+04 -1.23151e+05 3.06107e+04 -9.25401e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 1.52675e+01 1.94786e-04 DD step 191639999 load imb.: force 24.8% Step Time Lambda 191640000 3832800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86724e+03 1.19016e+04 1.88982e+01 4.80809e+01 -8.96632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36547e+04 -1.49084e+04 -1.23391e+05 3.06127e+04 -9.27779e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 -3.97418e+01 1.96770e-04 DD step 191644999 load imb.: force 19.1% Step Time Lambda 191645000 3832900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23584e+03 1.17664e+04 1.81214e+01 6.35599e+01 -8.91983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37915e+04 -1.49750e+04 -1.22881e+05 3.08342e+04 -9.20467e+04 Temperature Pressure (bar) Constr. rmsd 3.01993e+02 7.93980e+01 1.97734e-04 DD step 191649999 load imb.: force 22.1% Step Time Lambda 191650000 3833000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90053e+03 1.19902e+04 1.35261e+01 6.23941e+01 -8.91275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47308e+04 -1.50552e+04 -1.23947e+05 3.12169e+04 -9.27299e+04 Temperature Pressure (bar) Constr. rmsd 3.05742e+02 -2.83050e+01 2.03050e-04 DD step 191654999 load imb.: force 23.9% Step Time Lambda 191655000 3833100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68355e+03 1.16687e+04 2.73200e+01 5.03503e+01 -8.95933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38630e+04 -1.47449e+04 -1.23771e+05 3.04370e+04 -9.33343e+04 Temperature Pressure (bar) Constr. rmsd 2.98103e+02 3.08398e+00 1.88496e-04 DD step 191659999 load imb.: force 21.0% Step Time Lambda 191660000 3833200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98132e+03 1.19047e+04 1.53710e+01 3.46893e+01 -8.98790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39008e+04 -1.50180e+04 -1.23862e+05 3.05413e+04 -9.33203e+04 Temperature Pressure (bar) Constr. rmsd 2.99125e+02 -4.83169e+01 1.98572e-04 DD step 191664999 load imb.: force 20.0% Step Time Lambda 191665000 3833300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97822e+03 1.19611e+04 1.84847e+01 6.31210e+01 -8.97816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40814e+04 -1.49960e+04 -1.23838e+05 3.06898e+04 -9.31484e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 2.51568e+01 1.97193e-04 DD step 191669999 load imb.: force 21.1% Step Time Lambda 191670000 3833400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03039e+03 1.18788e+04 2.20419e+01 5.65975e+01 -8.89474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40412e+04 -1.51718e+04 -1.23173e+05 3.01668e+04 -9.30058e+04 Temperature Pressure (bar) Constr. rmsd 2.95457e+02 4.81652e-01 1.95640e-04 DD step 191674999 load imb.: force 23.1% Step Time Lambda 191675000 3833500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07292e+03 1.18906e+04 1.42187e+01 7.97302e+01 -8.91214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37294e+04 -1.48878e+04 -1.22681e+05 3.09959e+04 -9.16853e+04 Temperature Pressure (bar) Constr. rmsd 3.03577e+02 1.04657e+00 2.06566e-04 DD step 191679999 load imb.: force 20.5% Step Time Lambda 191680000 3833600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95139e+03 1.18152e+04 1.25818e+01 4.61252e+01 -8.94234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43246e+04 -1.50116e+04 -1.23934e+05 3.10287e+04 -9.29056e+04 Temperature Pressure (bar) Constr. rmsd 3.03898e+02 5.30997e+01 2.03755e-04 DD step 191684999 load imb.: force 22.0% Step Time Lambda 191685000 3833700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96746e+03 1.18585e+04 1.25610e+01 6.86831e+01 -8.92834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29154e+04 -1.49134e+04 -1.22205e+05 3.07768e+04 -9.14282e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -9.04844e+01 2.17131e-04 DD step 191689999 load imb.: force 27.1% Step Time Lambda 191690000 3833800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75710e+03 1.16352e+04 1.35849e+01 5.39321e+01 -8.95207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37751e+04 -1.48173e+04 -1.23653e+05 3.05436e+04 -9.31097e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 2.04445e+00 1.94200e-04 DD step 191694999 load imb.: force 19.6% Step Time Lambda 191695000 3833900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96320e+03 1.20275e+04 1.63878e+01 5.89108e+01 -8.90293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39932e+04 -1.50107e+04 -1.22967e+05 3.04943e+04 -9.24730e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 6.60531e+01 2.04762e-04 DD step 191699999 load imb.: force 20.3% Step Time Lambda 191700000 3834000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99680e+03 1.22916e+04 2.11461e+01 7.48219e+01 -8.95657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43179e+04 -1.50621e+04 -1.23561e+05 3.10579e+04 -9.25033e+04 Temperature Pressure (bar) Constr. rmsd 3.04185e+02 9.60266e+00 1.91975e-04 DD step 191704999 load imb.: force 21.3% Step Time Lambda 191705000 3834100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07512e+03 1.20592e+04 2.13481e+01 4.07104e+01 -8.94297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.50886e+04 -1.23414e+05 3.04130e+04 -9.30006e+04 Temperature Pressure (bar) Constr. rmsd 2.97868e+02 2.18065e+01 2.06443e-04 DD step 191709999 load imb.: force 18.6% Step Time Lambda 191710000 3834200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17306e+03 1.19332e+04 1.48573e+01 5.68389e+01 -8.96462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37536e+04 -1.50568e+04 -1.23279e+05 3.04775e+04 -9.28011e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 7.26383e+01 1.95621e-04 DD step 191714999 load imb.: force 21.2% Step Time Lambda 191715000 3834300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13192e+03 1.17838e+04 1.00723e+01 8.84979e+01 -8.92849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38096e+04 -1.50352e+04 -1.23115e+05 3.04022e+04 -9.27131e+04 Temperature Pressure (bar) Constr. rmsd 2.97763e+02 -7.84686e+01 1.98029e-04 DD step 191719999 load imb.: force 21.8% Step Time Lambda 191720000 3834400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12210e+03 1.18815e+04 2.29356e+01 4.82946e+01 -8.93563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42505e+04 -1.50342e+04 -1.23566e+05 3.06489e+04 -9.29172e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 2.33993e+01 2.06056e-04 DD step 191724999 load imb.: force 25.0% Step Time Lambda 191725000 3834500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09374e+03 1.18126e+04 1.17787e+01 5.55041e+01 -8.88654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36076e+04 -1.49353e+04 -1.22435e+05 3.08088e+04 -9.16259e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -5.12542e+00 1.93407e-04 DD step 191729999 load imb.: force 21.4% Step Time Lambda 191730000 3834600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24521e+03 1.18451e+04 1.72495e+01 7.05262e+01 -8.90160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37268e+04 -1.51577e+04 -1.22722e+05 3.08376e+04 -9.18848e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 -9.43533e+01 2.01571e-04 DD step 191734999 load imb.: force 21.6% Step Time Lambda 191735000 3834700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13054e+03 1.18447e+04 1.15119e+01 7.38753e+01 -8.94384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37791e+04 -1.50146e+04 -1.23171e+05 2.98655e+04 -9.33059e+04 Temperature Pressure (bar) Constr. rmsd 2.92506e+02 6.88567e+01 1.86389e-04 DD step 191739999 load imb.: force 21.9% Step Time Lambda 191740000 3834800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82441e+03 1.19123e+04 3.73104e+01 6.14489e+01 -8.90710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37369e+04 -1.49592e+04 -1.22932e+05 3.04370e+04 -9.24946e+04 Temperature Pressure (bar) Constr. rmsd 2.98103e+02 -7.97076e+01 1.90464e-04 DD step 191744999 load imb.: force 19.4% Step Time Lambda 191745000 3834900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02352e+03 1.19817e+04 1.73156e+01 5.44301e+01 -8.94511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40837e+04 -1.50127e+04 -1.23471e+05 3.05955e+04 -9.28751e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 9.53633e+01 1.93313e-04 DD step 191749999 load imb.: force 20.1% Step Time Lambda 191750000 3835000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00065e+03 1.18595e+04 1.07671e+01 5.86976e+01 -8.93404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36205e+04 -1.49278e+04 -1.22959e+05 3.06134e+04 -9.23456e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 -4.67448e+01 1.95387e-04 DD step 191754999 load imb.: force 26.3% Step Time Lambda 191755000 3835100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09791e+03 1.19101e+04 7.84934e+00 4.80684e+01 -8.94285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42089e+04 -1.51040e+04 -1.23677e+05 3.03828e+04 -9.32947e+04 Temperature Pressure (bar) Constr. rmsd 2.97572e+02 7.43402e+01 2.01955e-04 DD step 191759999 load imb.: force 24.1% Step Time Lambda 191760000 3835200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13627e+03 1.18564e+04 6.26277e+00 5.63760e+01 -8.94979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36593e+04 -1.50617e+04 -1.23164e+05 3.02512e+04 -9.29124e+04 Temperature Pressure (bar) Constr. rmsd 2.96283e+02 -1.18312e+02 1.83258e-04 DD step 191764999 load imb.: force 22.5% Step Time Lambda 191765000 3835300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10986e+03 1.17104e+04 1.76803e+01 6.25040e+01 -8.92698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42809e+04 -1.48561e+04 -1.23506e+05 3.11507e+04 -9.23556e+04 Temperature Pressure (bar) Constr. rmsd 3.05094e+02 1.43912e+02 1.87854e-04 DD step 191769999 load imb.: force 23.4% Step Time Lambda 191770000 3835400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04547e+03 1.16720e+04 1.44675e+01 5.53121e+01 -8.91919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37819e+04 -1.50544e+04 -1.23241e+05 3.06550e+04 -9.25860e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 7.53674e+01 1.95977e-04 DD step 191774999 load imb.: force 19.5% Step Time Lambda 191775000 3835500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07471e+03 1.18640e+04 8.03835e+00 5.96660e+01 -8.87846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42170e+04 -1.49800e+04 -1.22975e+05 3.09468e+04 -9.20283e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 1.78542e+01 2.00647e-04 DD step 191779999 load imb.: force 21.1% Step Time Lambda 191780000 3835600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25510e+03 1.19308e+04 1.50733e+01 5.67279e+01 -8.92144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42748e+04 -1.50424e+04 -1.23274e+05 3.05611e+04 -9.27128e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 1.10961e+01 2.04080e-04 DD step 191784999 load imb.: force 21.2% Step Time Lambda 191785000 3835700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16432e+03 1.16484e+04 1.32842e+01 5.58737e+01 -8.92433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39492e+04 -1.49240e+04 -1.23235e+05 3.07331e+04 -9.25015e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -4.41661e+01 1.95534e-04 DD step 191789999 load imb.: force 23.1% Step Time Lambda 191790000 3835800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93111e+03 1.18218e+04 1.15746e+01 6.27953e+01 -8.93341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36780e+04 -1.50256e+04 -1.23210e+05 3.03866e+04 -9.28239e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 -5.89042e+01 1.87685e-04 DD step 191794999 load imb.: force 23.6% Step Time Lambda 191795000 3835900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16947e+03 1.21823e+04 5.94260e+00 7.68913e+01 -8.96056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43664e+04 -1.51118e+04 -1.23649e+05 3.07527e+04 -9.28966e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 2.39096e+01 1.95953e-04 DD step 191799999 load imb.: force 23.2% Step Time Lambda 191800000 3836000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12287e+03 1.19189e+04 1.18170e+01 5.56070e+01 -8.91039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39421e+04 -1.49969e+04 -1.22934e+05 3.04242e+04 -9.25095e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 -1.05408e+02 2.09169e-04 DD step 191804999 load imb.: force 25.8% Step Time Lambda 191805000 3836100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01591e+03 1.19500e+04 2.05641e+01 4.66327e+01 -8.91645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40719e+04 -1.50095e+04 -1.23213e+05 3.07842e+04 -9.24285e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 -5.84434e+01 1.88539e-04 DD step 191809999 load imb.: force 26.0% Step Time Lambda 191810000 3836200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19074e+03 1.18661e+04 1.70232e+01 6.42212e+01 -8.94514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40022e+04 -1.50571e+04 -1.23373e+05 3.04152e+04 -9.29574e+04 Temperature Pressure (bar) Constr. rmsd 2.97890e+02 -1.21549e+02 1.95563e-04 DD step 191814999 load imb.: force 21.1% Step Time Lambda 191815000 3836300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02994e+03 1.18696e+04 1.56877e+01 8.59403e+01 -8.89384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40120e+04 -1.49320e+04 -1.22881e+05 3.06644e+04 -9.22168e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 -6.13560e+01 1.93700e-04 DD step 191819999 load imb.: force 21.3% Step Time Lambda 191820000 3836400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27035e+03 1.18424e+04 2.62599e+01 4.75839e+01 -8.93472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42619e+04 -1.50273e+04 -1.23450e+05 3.05207e+04 -9.29291e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 1.38306e+01 1.95304e-04 DD step 191824999 load imb.: force 22.3% Step Time Lambda 191825000 3836500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83021e+03 1.17589e+04 1.20596e+01 8.37254e+01 -8.90518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37681e+04 -1.47907e+04 -1.22926e+05 3.02125e+04 -9.27132e+04 Temperature Pressure (bar) Constr. rmsd 2.95905e+02 7.81906e+00 1.90300e-04 DD step 191829999 load imb.: force 20.3% Step Time Lambda 191830000 3836600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05480e+03 1.17872e+04 8.04197e+00 6.19310e+01 -8.95973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39938e+04 -1.49743e+04 -1.23653e+05 3.05015e+04 -9.31519e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 1.02949e+02 1.94716e-04 DD step 191834999 load imb.: force 21.2% Step Time Lambda 191835000 3836700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06654e+03 1.18031e+04 1.07400e+01 4.65371e+01 -8.96046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38549e+04 -1.50590e+04 -1.23592e+05 3.05093e+04 -9.30824e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -4.41192e+01 1.96095e-04 DD step 191839999 load imb.: force 22.5% Step Time Lambda 191840000 3836800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01095e+03 1.20643e+04 1.74460e+01 6.17332e+01 -8.92736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39915e+04 -1.51317e+04 -1.23242e+05 3.06398e+04 -9.26025e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 2.43532e+00 1.87813e-04 DD step 191844999 load imb.: force 22.1% Step Time Lambda 191845000 3836900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13600e+03 1.19179e+04 1.42619e+01 6.36841e+01 -8.91529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42458e+04 -1.49752e+04 -1.23242e+05 3.02555e+04 -9.29866e+04 Temperature Pressure (bar) Constr. rmsd 2.96325e+02 3.95948e+01 1.87326e-04 DD step 191849999 load imb.: force 23.1% Step Time Lambda 191850000 3837000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09020e+03 1.18908e+04 1.59825e+01 7.55491e+01 -8.92553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.50339e+04 -1.23844e+05 3.09767e+04 -9.28673e+04 Temperature Pressure (bar) Constr. rmsd 3.03389e+02 -2.15867e+01 1.97439e-04 DD step 191854999 load imb.: force 20.7% Step Time Lambda 191855000 3837100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98735e+03 1.19628e+04 2.15035e+01 5.67277e+01 -8.90943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40521e+04 -1.49187e+04 -1.23037e+05 3.04755e+04 -9.25612e+04 Temperature Pressure (bar) Constr. rmsd 2.98480e+02 5.14776e+01 1.96069e-04 DD step 191859999 load imb.: force 22.4% Step Time Lambda 191860000 3837200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04109e+03 1.19628e+04 1.90961e+01 6.75275e+01 -8.92609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40159e+04 -1.50980e+04 -1.23284e+05 3.10303e+04 -9.22540e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 -9.94133e+01 1.96926e-04 DD step 191864999 load imb.: force 20.8% Step Time Lambda 191865000 3837300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08126e+03 1.16698e+04 1.84717e+01 5.65623e+01 -8.89487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36166e+04 -1.49441e+04 -1.22683e+05 3.03402e+04 -9.23431e+04 Temperature Pressure (bar) Constr. rmsd 2.97155e+02 7.57592e+01 1.93014e-04 DD step 191869999 load imb.: force 23.8% Step Time Lambda 191870000 3837400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94649e+03 1.19938e+04 1.76309e+01 4.88217e+01 -8.90150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37356e+04 -1.50796e+04 -1.22823e+05 3.09550e+04 -9.18684e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 -7.21055e+01 1.90624e-04 DD step 191874999 load imb.: force 21.9% Step Time Lambda 191875000 3837500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19399e+03 1.19748e+04 1.57457e+01 6.56553e+01 -8.96953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39592e+04 -1.51030e+04 -1.23507e+05 3.07649e+04 -9.27424e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 1.08256e+01 1.98911e-04 DD step 191879999 load imb.: force 22.0% Step Time Lambda 191880000 3837600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17166e+03 1.18351e+04 1.37026e+01 5.43771e+01 -9.00451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37551e+04 -1.50631e+04 -1.23788e+05 3.03527e+04 -9.34357e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 3.97542e+01 1.99525e-04 DD step 191884999 load imb.: force 22.4% Step Time Lambda 191885000 3837700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08162e+03 1.19870e+04 1.93768e+01 5.54944e+01 -8.89305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43379e+04 -1.50326e+04 -1.23158e+05 3.04635e+04 -9.26940e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 7.81454e+01 1.98960e-04 DD step 191889999 load imb.: force 29.8% Step Time Lambda 191890000 3837800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15346e+03 1.17532e+04 1.16987e+01 6.00384e+01 -8.91610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43273e+04 -1.50319e+04 -1.23542e+05 3.08167e+04 -9.27250e+04 Temperature Pressure (bar) Constr. rmsd 3.01822e+02 1.97058e+01 1.94316e-04 DD step 191894999 load imb.: force 21.9% Step Time Lambda 191895000 3837900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09472e+03 1.20515e+04 2.50750e+01 4.66964e+01 -8.96566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38009e+04 -1.49735e+04 -1.23213e+05 3.08386e+04 -9.23744e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 -6.79471e+01 2.05964e-04 DD step 191899999 load imb.: force 22.8% Step Time Lambda 191900000 3838000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93492e+03 1.19780e+04 1.75054e+01 6.66317e+01 -8.91454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40630e+04 -1.49832e+04 -1.23194e+05 3.04397e+04 -9.27548e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 -4.49502e+00 1.86210e-04 DD step 191904999 load imb.: force 20.9% Step Time Lambda 191905000 3838100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29291e+03 1.17594e+04 2.54500e+01 5.17632e+01 -8.90459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36534e+04 -1.52180e+04 -1.22788e+05 3.06753e+04 -9.21125e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 -1.54991e+01 2.00068e-04 DD step 191909999 load imb.: force 23.6% Step Time Lambda 191910000 3838200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99533e+03 1.19447e+04 1.62362e+01 5.60858e+01 -8.94106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40662e+04 -1.50179e+04 -1.23482e+05 3.04668e+04 -9.30155e+04 Temperature Pressure (bar) Constr. rmsd 2.98396e+02 8.38605e+01 1.96140e-04 DD step 191914999 load imb.: force 23.7% Step Time Lambda 191915000 3838300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95986e+03 1.19713e+04 1.73727e+01 5.43912e+01 -8.93442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42610e+04 -1.50461e+04 -1.23648e+05 3.06479e+04 -9.30005e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -6.58411e+01 2.00070e-04 DD step 191919999 load imb.: force 22.5% Step Time Lambda 191920000 3838400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95308e+03 1.18209e+04 1.83119e+01 7.75808e+01 -8.98628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37181e+04 -1.49513e+04 -1.23662e+05 3.08977e+04 -9.27646e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 -3.35227e+01 1.90008e-04 DD step 191924999 load imb.: force 24.3% Step Time Lambda 191925000 3838500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93096e+03 1.21861e+04 1.70856e+01 5.83433e+01 -8.92992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46303e+04 -1.50286e+04 -1.23766e+05 3.05875e+04 -9.31781e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 5.69018e+01 1.96291e-04 DD step 191929999 load imb.: force 21.1% Step Time Lambda 191930000 3838600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02169e+03 1.18560e+04 2.92925e+01 6.62941e+01 -8.92355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.50797e+04 -1.23532e+05 3.08179e+04 -9.27137e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 3.16544e+01 2.04791e-04 DD step 191934999 load imb.: force 20.3% Step Time Lambda 191935000 3838700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20435e+03 1.18862e+04 2.34264e+01 3.66074e+01 -8.96149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40727e+04 -1.50549e+04 -1.23592e+05 3.07391e+04 -9.28527e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 3.61799e+01 2.01000e-04 DD step 191939999 load imb.: force 20.1% Step Time Lambda 191940000 3838800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95716e+03 1.21460e+04 2.68046e+01 6.48506e+01 -8.97450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40011e+04 -1.51142e+04 -1.23666e+05 3.03366e+04 -9.33289e+04 Temperature Pressure (bar) Constr. rmsd 2.97120e+02 -9.30274e+00 1.94246e-04 DD step 191944999 load imb.: force 23.7% Step Time Lambda 191945000 3838900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90326e+03 1.19308e+04 1.53871e+01 7.26603e+01 -8.96362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36284e+04 -1.48809e+04 -1.23223e+05 3.04396e+04 -9.27838e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 -3.31680e+01 1.88497e-04 DD step 191949999 load imb.: force 19.8% Step Time Lambda 191950000 3839000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95709e+03 1.18654e+04 4.18569e+01 5.47259e+01 -8.90952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.50162e+04 -1.23345e+05 3.03761e+04 -9.29686e+04 Temperature Pressure (bar) Constr. rmsd 2.97507e+02 1.45534e+01 1.93720e-04 DD step 191954999 load imb.: force 21.9% Step Time Lambda 191955000 3839100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28053e+03 1.17910e+04 2.93588e+01 9.08974e+01 -8.87325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44471e+04 -1.51024e+04 -1.23090e+05 3.08104e+04 -9.22798e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 1.50432e+02 1.89090e-04 DD step 191959999 load imb.: force 23.5% Step Time Lambda 191960000 3839200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06664e+03 1.19517e+04 1.60671e+01 5.78087e+01 -8.92297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41369e+04 -1.50025e+04 -1.23277e+05 3.05902e+04 -9.26866e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 2.68870e+01 1.95861e-04 DD step 191964999 load imb.: force 20.7% Step Time Lambda 191965000 3839300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05675e+03 1.18721e+04 1.61533e+01 8.08067e+01 -8.86015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43173e+04 -1.51484e+04 -1.23041e+05 3.06316e+04 -9.24098e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -7.51936e+00 1.96681e-04 DD step 191969999 load imb.: force 20.2% Step Time Lambda 191970000 3839400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17269e+03 1.19645e+04 3.83147e+01 6.31511e+01 -8.93076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.51514e+04 -1.23207e+05 3.07102e+04 -9.24968e+04 Temperature Pressure (bar) Constr. rmsd 3.00779e+02 -5.35284e+01 1.87618e-04 DD step 191974999 load imb.: force 21.5% Step Time Lambda 191975000 3839500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91797e+03 1.19403e+04 2.46512e+01 6.35339e+01 -8.93339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43307e+04 -1.50701e+04 -1.23788e+05 3.05187e+04 -9.32695e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 1.22180e+02 2.00571e-04 DD step 191979999 load imb.: force 20.7% Step Time Lambda 191980000 3839600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00899e+03 1.21229e+04 1.21273e+01 7.38342e+01 -8.91595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47975e+04 -1.52007e+04 -1.23940e+05 3.05941e+04 -9.33457e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 -1.47378e+00 2.10337e-04 DD step 191984999 load imb.: force 23.0% Step Time Lambda 191985000 3839700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99466e+03 1.17870e+04 1.76925e+01 5.24525e+01 -8.97102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40574e+04 -1.48909e+04 -1.23807e+05 3.04853e+04 -9.33214e+04 Temperature Pressure (bar) Constr. rmsd 2.98576e+02 3.48531e+01 2.03441e-04 DD step 191989999 load imb.: force 24.1% Step Time Lambda 191990000 3839800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02366e+03 1.16213e+04 2.18150e+01 6.80025e+01 -8.90828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35345e+04 -1.48440e+04 -1.22726e+05 3.11182e+04 -9.16083e+04 Temperature Pressure (bar) Constr. rmsd 3.04775e+02 -5.10517e+01 2.03877e-04 DD step 191994999 load imb.: force 30.1% Step Time Lambda 191995000 3839900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98295e+03 1.20314e+04 2.10948e+01 5.87789e+01 -8.91135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47899e+04 -1.51138e+04 -1.23923e+05 3.03884e+04 -9.35345e+04 Temperature Pressure (bar) Constr. rmsd 2.97627e+02 -8.85807e+01 1.81455e-04 DD step 191999999 load imb.: force 20.2% Step Time Lambda 192000000 3840000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97027e+03 1.16991e+04 1.19187e+01 8.78926e+01 -8.87600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39045e+04 -1.50016e+04 -1.22897e+05 3.07874e+04 -9.21095e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 3.89160e+01 1.94896e-04 DD step 192004999 load imb.: force 21.1% Step Time Lambda 192005000 3840100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24619e+03 1.21106e+04 1.99427e+01 5.58569e+01 -8.95567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39592e+04 -1.52219e+04 -1.23305e+05 3.03401e+04 -9.29651e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 1.32957e+01 2.00564e-04 DD step 192009999 load imb.: force 27.6% Step Time Lambda 192010000 3840200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93097e+03 1.20932e+04 1.15204e+01 5.33797e+01 -8.95234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40564e+04 -1.50688e+04 -1.23560e+05 3.04277e+04 -9.31318e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -1.12264e+01 1.98972e-04 DD step 192014999 load imb.: force 22.7% Step Time Lambda 192015000 3840300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07335e+03 1.18200e+04 2.63977e+01 7.83868e+01 -8.99268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40702e+04 -1.50598e+04 -1.24059e+05 3.07109e+04 -9.33477e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 -5.50135e+01 1.99043e-04 DD step 192019999 load imb.: force 22.9% Step Time Lambda 192020000 3840400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04505e+03 1.18682e+04 2.61349e+01 9.15601e+01 -8.95822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36687e+04 -1.49340e+04 -1.23154e+05 3.07717e+04 -9.23823e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 1.81461e+01 2.06620e-04 DD step 192024999 load imb.: force 25.5% Step Time Lambda 192025000 3840500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92400e+03 1.17805e+04 1.11116e+01 5.49543e+01 -8.92237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31812e+04 -1.50745e+04 -1.22709e+05 3.04925e+04 -9.22163e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 -4.45457e+01 1.93224e-04 DD step 192029999 load imb.: force 23.3% Step Time Lambda 192030000 3840600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86521e+03 1.16295e+04 1.25455e+01 4.18504e+01 -8.92598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31251e+04 -1.48381e+04 -1.22674e+05 3.04355e+04 -9.22383e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 6.67976e+01 1.94964e-04 DD step 192034999 load imb.: force 20.5% Step Time Lambda 192035000 3840700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09991e+03 1.20693e+04 1.92109e+01 7.01162e+01 -8.96048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39999e+04 -1.50973e+04 -1.23444e+05 3.03161e+04 -9.31275e+04 Temperature Pressure (bar) Constr. rmsd 2.96919e+02 -1.48422e+01 1.95818e-04 DD step 192039999 load imb.: force 24.4% Step Time Lambda 192040000 3840800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94926e+03 1.17585e+04 1.26905e+01 5.35234e+01 -8.89878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35490e+04 -1.48698e+04 -1.22633e+05 3.08617e+04 -9.17708e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 3.24758e+00 1.94174e-04 DD step 192044999 load imb.: force 19.8% Step Time Lambda 192045000 3840900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91187e+03 1.20241e+04 1.43121e+01 5.50768e+01 -8.94401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39785e+04 -1.49092e+04 -1.23322e+05 3.08330e+04 -9.24895e+04 Temperature Pressure (bar) Constr. rmsd 3.01982e+02 -3.63922e+01 1.90167e-04 DD step 192049999 load imb.: force 21.1% Step Time Lambda 192050000 3841000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20706e+03 1.21310e+04 1.57192e+01 6.77715e+01 -8.90909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45697e+04 -1.53669e+04 -1.23606e+05 3.06604e+04 -9.29455e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 5.31298e+01 1.97178e-04 DD step 192054999 load imb.: force 22.1% Step Time Lambda 192055000 3841100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84347e+03 1.18685e+04 2.86274e+01 5.35309e+01 -8.97676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40496e+04 -1.48784e+04 -1.23901e+05 3.05517e+04 -9.33498e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 5.37750e+00 1.98005e-04 DD step 192059999 load imb.: force 22.0% Step Time Lambda 192060000 3841200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08352e+03 1.19948e+04 2.55642e+01 6.39453e+01 -8.97737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37195e+04 -1.50206e+04 -1.23346e+05 3.04037e+04 -9.29423e+04 Temperature Pressure (bar) Constr. rmsd 2.97777e+02 -1.96362e+01 1.99710e-04 DD step 192064999 load imb.: force 20.7% Step Time Lambda 192065000 3841300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17490e+03 1.18997e+04 1.16696e+01 5.52987e+01 -8.92454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37808e+04 -1.50808e+04 -1.22965e+05 3.03865e+04 -9.25789e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 -9.99212e+01 1.95975e-04 DD step 192069999 load imb.: force 22.1% Step Time Lambda 192070000 3841400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01673e+03 1.19791e+04 2.13058e+01 4.28467e+01 -8.95607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37413e+04 -1.50182e+04 -1.23260e+05 3.08387e+04 -9.24215e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 -4.08675e+01 2.06274e-04 DD step 192074999 load imb.: force 23.9% Step Time Lambda 192075000 3841500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16600e+03 1.20405e+04 2.42438e+01 5.83557e+01 -8.86356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.51027e+04 -1.22484e+05 3.03142e+04 -9.21697e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 -9.62103e+01 1.91347e-04 DD step 192079999 load imb.: force 21.8% Step Time Lambda 192080000 3841600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03416e+03 1.21045e+04 9.42056e+00 6.53427e+01 -8.93257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41191e+04 -1.51174e+04 -1.23349e+05 3.06331e+04 -9.27156e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 6.59614e+01 2.03822e-04 DD step 192084999 load imb.: force 25.7% Step Time Lambda 192085000 3841700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90089e+03 1.19023e+04 1.36649e+01 3.71724e+01 -8.91026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39629e+04 -1.49696e+04 -1.23181e+05 3.05317e+04 -9.26493e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 -1.24566e-01 1.93631e-04 Writing checkpoint, step 192086425 at Wed Apr 8 03:07:38 2015 DD step 192089999 load imb.: force 21.9% Step Time Lambda 192090000 3841800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11061e+03 1.18313e+04 2.45211e+01 5.16483e+01 -8.94730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40045e+04 -1.50344e+04 -1.23494e+05 3.08452e+04 -9.26486e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 1.88428e+01 1.88840e-04 DD step 192094999 load imb.: force 20.5% Step Time Lambda 192095000 3841900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18348e+03 1.19984e+04 1.65020e+01 4.36831e+01 -8.98029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40466e+04 -1.49472e+04 -1.23555e+05 3.04321e+04 -9.31225e+04 Temperature Pressure (bar) Constr. rmsd 2.98055e+02 -5.60032e+01 2.10786e-04 DD step 192099999 load imb.: force 21.0% Step Time Lambda 192100000 3842000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98961e+03 1.19322e+04 1.94123e+01 3.64603e+01 -8.96613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37069e+04 -1.50091e+04 -1.23400e+05 3.06535e+04 -9.27462e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -5.76657e+01 1.94541e-04 DD step 192104999 load imb.: force 19.9% Step Time Lambda 192105000 3842100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95347e+03 1.18856e+04 1.08410e+01 6.11323e+01 -8.88134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41245e+04 -1.49605e+04 -1.22987e+05 3.07587e+04 -9.22286e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 -3.60259e+01 1.95948e-04 DD step 192109999 load imb.: force 21.9% Step Time Lambda 192110000 3842200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19064e+03 1.20229e+04 2.02406e+01 6.37868e+01 -8.92419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35104e+04 -1.51427e+04 -1.22597e+05 3.05841e+04 -9.20134e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 -4.09947e+01 2.08452e-04 DD step 192114999 load imb.: force 24.8% Step Time Lambda 192115000 3842300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88559e+03 1.19131e+04 1.98704e+01 5.64146e+01 -8.93305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43726e+04 -1.49587e+04 -1.23787e+05 3.05785e+04 -9.32083e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 3.59069e+01 1.97174e-04 DD step 192119999 load imb.: force 23.4% Step Time Lambda 192120000 3842400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89632e+03 1.20070e+04 1.08016e+01 6.40647e+01 -8.90859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43351e+04 -1.50335e+04 -1.23476e+05 3.00208e+04 -9.34557e+04 Temperature Pressure (bar) Constr. rmsd 2.94027e+02 5.73893e+01 1.98380e-04 DD step 192124999 load imb.: force 24.0% Step Time Lambda 192125000 3842500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13324e+03 1.20158e+04 2.67098e+01 6.59726e+01 -8.92215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43185e+04 -1.51860e+04 -1.23484e+05 3.07016e+04 -9.27826e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 4.73695e+01 1.96596e-04 DD step 192129999 load imb.: force 24.4% Step Time Lambda 192130000 3842600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23561e+03 1.20281e+04 6.71527e+00 7.79377e+01 -8.94244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43373e+04 -1.51981e+04 -1.23611e+05 3.07288e+04 -9.28827e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 -1.34076e+01 2.04231e-04 DD step 192134999 load imb.: force 22.7% Step Time Lambda 192135000 3842700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98224e+03 1.15741e+04 1.11931e+01 6.56913e+01 -8.88449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36973e+04 -1.49593e+04 -1.22868e+05 3.09772e+04 -9.18912e+04 Temperature Pressure (bar) Constr. rmsd 3.03394e+02 -5.51266e+00 2.02552e-04 DD step 192139999 load imb.: force 21.5% Step Time Lambda 192140000 3842800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11127e+03 1.18525e+04 1.08609e+01 7.98449e+01 -8.85864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40728e+04 -1.50426e+04 -1.22647e+05 3.05736e+04 -9.20737e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 6.47844e+01 1.93601e-04 DD step 192144999 load imb.: force 21.0% Step Time Lambda 192145000 3842900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97055e+03 1.20605e+04 2.71366e+01 6.47982e+01 -8.87990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40075e+04 -1.51248e+04 -1.22808e+05 3.03369e+04 -9.24714e+04 Temperature Pressure (bar) Constr. rmsd 2.97123e+02 2.37547e+01 1.91173e-04 DD step 192149999 load imb.: force 19.5% Step Time Lambda 192150000 3843000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84430e+03 1.19148e+04 5.24459e+00 4.80689e+01 -8.89772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40636e+04 -1.49782e+04 -1.23207e+05 3.10394e+04 -9.21672e+04 Temperature Pressure (bar) Constr. rmsd 3.04003e+02 7.57472e+01 2.01672e-04 DD step 192154999 load imb.: force 23.1% Step Time Lambda 192155000 3843100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18940e+03 1.19459e+04 1.56839e+01 6.43527e+01 -8.91723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38276e+04 -1.50113e+04 -1.22796e+05 3.06563e+04 -9.21396e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 -9.05832e+01 1.98442e-04 DD step 192159999 load imb.: force 20.6% Step Time Lambda 192160000 3843200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07689e+03 1.18563e+04 1.26070e+01 6.01565e+01 -8.90576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42554e+04 -1.50264e+04 -1.23333e+05 3.07191e+04 -9.26143e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 4.05707e+01 2.00570e-04 DD step 192164999 load imb.: force 23.9% Step Time Lambda 192165000 3843300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79949e+03 1.18967e+04 1.10601e+01 6.05273e+01 -8.86892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38348e+04 -1.49439e+04 -1.22700e+05 3.07718e+04 -9.19283e+04 Temperature Pressure (bar) Constr. rmsd 3.01382e+02 1.05915e+02 1.98833e-04 DD step 192169999 load imb.: force 20.7% Step Time Lambda 192170000 3843400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06415e+03 1.19995e+04 1.57044e+01 6.28070e+01 -8.91818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41751e+04 -1.51224e+04 -1.23337e+05 3.05216e+04 -9.28156e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 3.21533e+01 1.95030e-04 DD step 192174999 load imb.: force 23.9% Step Time Lambda 192175000 3843500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11252e+03 1.20088e+04 1.29138e+01 4.58865e+01 -8.89755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40259e+04 -1.50107e+04 -1.22832e+05 3.06881e+04 -9.21439e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 3.93811e+01 2.08166e-04 DD step 192179999 load imb.: force 26.3% Step Time Lambda 192180000 3843600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82257e+03 1.20790e+04 2.31739e+01 6.35338e+01 -8.95756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44225e+04 -1.50461e+04 -1.24056e+05 3.06673e+04 -9.33886e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 1.02313e+01 2.02455e-04 DD step 192184999 load imb.: force 21.3% Step Time Lambda 192185000 3843700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97024e+03 1.18447e+04 1.48902e+01 5.54587e+01 -8.94138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32316e+04 -1.49353e+04 -1.22695e+05 3.09367e+04 -9.17587e+04 Temperature Pressure (bar) Constr. rmsd 3.02997e+02 -4.73600e+01 2.03627e-04 DD step 192189999 load imb.: force 21.3% Step Time Lambda 192190000 3843800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09278e+03 1.21182e+04 1.63641e+01 4.93595e+01 -8.90914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49928e+04 -1.52145e+04 -1.24022e+05 3.05423e+04 -9.34797e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 2.40089e+01 1.95994e-04 DD step 192194999 load imb.: force 26.1% Step Time Lambda 192195000 3843900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81870e+03 1.20173e+04 1.24081e+01 5.69362e+01 -8.89685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42837e+04 -1.50062e+04 -1.23353e+05 3.05885e+04 -9.27646e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -5.60992e+01 1.86338e-04 DD step 192199999 load imb.: force 20.6% Step Time Lambda 192200000 3844000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01835e+03 1.19791e+04 1.29323e+01 5.82362e+01 -8.87853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42627e+04 -1.51554e+04 -1.23135e+05 3.09371e+04 -9.21977e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 6.99201e+00 1.99281e-04 DD step 192204999 load imb.: force 21.7% Step Time Lambda 192205000 3844100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97813e+03 1.20494e+04 1.34073e+01 5.84542e+01 -8.91377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36658e+04 -1.48992e+04 -1.22603e+05 3.04467e+04 -9.21566e+04 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -5.74413e+01 1.99733e-04 DD step 192209999 load imb.: force 19.7% Step Time Lambda 192210000 3844200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92358e+03 1.20367e+04 2.09300e+01 4.95057e+01 -8.89906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39867e+04 -1.51315e+04 -1.23078e+05 3.03061e+04 -9.27721e+04 Temperature Pressure (bar) Constr. rmsd 2.96821e+02 -3.00046e+01 1.95421e-04 DD step 192214999 load imb.: force 20.4% Step Time Lambda 192215000 3844300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95421e+03 1.18722e+04 1.27465e+01 5.63879e+01 -8.91259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40707e+04 -1.50462e+04 -1.23347e+05 3.04370e+04 -9.29103e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 7.69607e+00 1.91112e-04 DD step 192219999 load imb.: force 19.5% Step Time Lambda 192220000 3844400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08613e+03 1.18483e+04 1.13941e+01 5.87225e+01 -8.93930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38719e+04 -1.51596e+04 -1.23420e+05 3.05871e+04 -9.28329e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 5.90878e+01 2.03061e-04 DD step 192224999 load imb.: force 22.2% Step Time Lambda 192225000 3844500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01177e+03 1.18611e+04 2.05318e+01 4.55973e+01 -8.97339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32855e+04 -1.49458e+04 -1.23026e+05 3.09373e+04 -9.20889e+04 Temperature Pressure (bar) Constr. rmsd 3.03004e+02 1.84828e+01 1.94894e-04 DD step 192229999 load imb.: force 21.3% Step Time Lambda 192230000 3844600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16947e+03 1.21332e+04 1.50981e+01 5.42881e+01 -8.92813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38658e+04 -1.51353e+04 -1.22910e+05 3.08616e+04 -9.20488e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 -1.91402e+02 1.79893e-04 DD step 192234999 load imb.: force 19.4% Step Time Lambda 192235000 3844700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91615e+03 1.19703e+04 1.95043e+01 4.76026e+01 -8.88244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41749e+04 -1.49172e+04 -1.22963e+05 3.06971e+04 -9.22658e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -1.96539e+01 1.92705e-04 DD step 192239999 load imb.: force 20.3% Step Time Lambda 192240000 3844800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12412e+03 1.20947e+04 9.06499e+00 6.47971e+01 -8.87081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41793e+04 -1.51934e+04 -1.22788e+05 3.05882e+04 -9.21999e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 2.33636e+01 1.93002e-04 DD step 192244999 load imb.: force 21.1% Step Time Lambda 192245000 3844900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24857e+03 1.19497e+04 1.79749e+01 4.95782e+01 -8.94895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37995e+04 -1.50256e+04 -1.23049e+05 3.06935e+04 -9.23553e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 4.82893e+00 1.88366e-04 DD step 192249999 load imb.: force 24.2% Step Time Lambda 192250000 3845000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10430e+03 1.19574e+04 1.58874e+01 5.75378e+01 -8.93876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39933e+04 -1.49947e+04 -1.23240e+05 3.04007e+04 -9.28398e+04 Temperature Pressure (bar) Constr. rmsd 2.97748e+02 -1.04952e+02 1.97021e-04 DD step 192254999 load imb.: force 21.1% Step Time Lambda 192255000 3845100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95176e+03 1.19916e+04 1.45734e+01 7.33721e+01 -8.93775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37973e+04 -1.51277e+04 -1.23271e+05 3.09846e+04 -9.22867e+04 Temperature Pressure (bar) Constr. rmsd 3.03466e+02 2.58270e+01 1.94681e-04 DD step 192259999 load imb.: force 21.1% Step Time Lambda 192260000 3845200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07692e+03 1.20708e+04 1.42733e+01 6.61543e+01 -8.91172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45443e+04 -1.51429e+04 -1.23576e+05 3.08391e+04 -9.27373e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 -1.87425e+01 1.88317e-04 DD step 192264999 load imb.: force 20.6% Step Time Lambda 192265000 3845300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92894e+03 1.20212e+04 1.12650e+01 6.62285e+01 -8.93258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39550e+04 -1.49410e+04 -1.23194e+05 3.09153e+04 -9.22788e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 5.64560e+00 2.00904e-04 DD step 192269999 load imb.: force 22.9% Step Time Lambda 192270000 3845400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87596e+03 1.22411e+04 3.06168e+01 5.54684e+01 -8.90264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46464e+04 -1.51041e+04 -1.23574e+05 3.13050e+04 -9.22687e+04 Temperature Pressure (bar) Constr. rmsd 3.06605e+02 7.54653e+01 1.99388e-04 DD step 192274999 load imb.: force 25.8% Step Time Lambda 192275000 3845500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24103e+03 1.19654e+04 1.47602e+01 5.42390e+01 -8.96185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38979e+04 -1.52030e+04 -1.23444e+05 3.13917e+04 -9.20523e+04 Temperature Pressure (bar) Constr. rmsd 3.07454e+02 1.08512e+01 1.98946e-04 DD step 192279999 load imb.: force 20.2% Step Time Lambda 192280000 3845600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15886e+03 1.17792e+04 1.94907e+01 4.88997e+01 -8.89932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37814e+04 -1.50717e+04 -1.22840e+05 3.07131e+04 -9.21267e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 -5.00535e+01 1.99069e-04 DD step 192284999 load imb.: force 20.5% Step Time Lambda 192285000 3845700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22160e+03 1.19707e+04 2.50876e+01 4.83997e+01 -8.94587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44523e+04 -1.51369e+04 -1.23782e+05 3.02215e+04 -9.35606e+04 Temperature Pressure (bar) Constr. rmsd 2.95993e+02 2.10134e+01 1.95645e-04 DD step 192289999 load imb.: force 23.6% Step Time Lambda 192290000 3845800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19250e+03 1.19390e+04 1.48874e+01 6.95618e+01 -8.95696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39411e+04 -1.49568e+04 -1.23252e+05 3.09461e+04 -9.23055e+04 Temperature Pressure (bar) Constr. rmsd 3.03089e+02 1.67104e+01 2.06865e-04 DD step 192294999 load imb.: force 20.9% Step Time Lambda 192295000 3845900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01520e+03 1.16982e+04 1.77952e+01 5.04279e+01 -8.92257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38107e+04 -1.48754e+04 -1.23130e+05 3.07273e+04 -9.24029e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 -3.73731e+00 2.04271e-04 DD step 192299999 load imb.: force 21.3% Step Time Lambda 192300000 3846000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04868e+03 1.21517e+04 9.93462e+00 6.09550e+01 -8.95221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43750e+04 -1.50544e+04 -1.23680e+05 3.05625e+04 -9.31177e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 -5.60066e+01 1.92387e-04 DD step 192304999 load imb.: force 18.4% Step Time Lambda 192305000 3846100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07342e+03 1.18431e+04 7.63823e+00 6.21452e+01 -8.94782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38686e+04 -1.49094e+04 -1.23270e+05 3.10907e+04 -9.21791e+04 Temperature Pressure (bar) Constr. rmsd 3.04505e+02 -3.55425e+01 2.01761e-04 DD step 192309999 load imb.: force 22.4% Step Time Lambda 192310000 3846200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10718e+03 1.17283e+04 7.67172e+00 6.61051e+01 -8.94876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32911e+04 -1.49408e+04 -1.22810e+05 3.09349e+04 -9.18753e+04 Temperature Pressure (bar) Constr. rmsd 3.02980e+02 8.88559e+01 1.91981e-04 DD step 192314999 load imb.: force 19.5% Step Time Lambda 192315000 3846300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89746e+03 1.16414e+04 1.53152e+01 5.52212e+01 -8.87978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40426e+04 -1.50160e+04 -1.23247e+05 3.04989e+04 -9.27481e+04 Temperature Pressure (bar) Constr. rmsd 2.98709e+02 1.65058e+01 1.99018e-04 DD step 192319999 load imb.: force 20.5% Step Time Lambda 192320000 3846400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87222e+03 1.19470e+04 2.07737e+01 6.85933e+01 -8.88881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41676e+04 -1.49824e+04 -1.23130e+05 3.01109e+04 -9.30186e+04 Temperature Pressure (bar) Constr. rmsd 2.94909e+02 -3.19479e+01 1.99525e-04 DD step 192324999 load imb.: force 20.8% Step Time Lambda 192325000 3846500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03039e+03 1.18166e+04 1.12695e+01 4.88467e+01 -8.87242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42155e+04 -1.50051e+04 -1.23038e+05 3.05408e+04 -9.24969e+04 Temperature Pressure (bar) Constr. rmsd 2.99120e+02 1.07603e+01 1.89216e-04 DD step 192329999 load imb.: force 22.8% Step Time Lambda 192330000 3846600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97799e+03 1.17874e+04 1.77320e+01 6.27217e+01 -8.92558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36276e+04 -1.49975e+04 -1.23035e+05 3.08249e+04 -9.22102e+04 Temperature Pressure (bar) Constr. rmsd 3.01903e+02 -1.03473e+01 1.98603e-04 DD step 192334999 load imb.: force 21.6% Step Time Lambda 192335000 3846700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06388e+03 1.22047e+04 2.90548e+01 5.03274e+01 -8.91469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44980e+04 -1.52468e+04 -1.23544e+05 2.97402e+04 -9.38035e+04 Temperature Pressure (bar) Constr. rmsd 2.91279e+02 -6.45148e+01 1.96124e-04 DD step 192339999 load imb.: force 22.0% Step Time Lambda 192340000 3846800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95750e+03 1.19170e+04 1.80047e+01 6.11627e+01 -8.91275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39121e+04 -1.49196e+04 -1.23006e+05 3.09251e+04 -9.20804e+04 Temperature Pressure (bar) Constr. rmsd 3.02884e+02 -7.16642e+01 1.93589e-04 DD step 192344999 load imb.: force 21.0% Step Time Lambda 192345000 3846900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04192e+03 1.20144e+04 2.76730e+01 5.17872e+01 -8.94828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38399e+04 -1.50243e+04 -1.23211e+05 3.06925e+04 -9.25187e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 2.34737e+01 2.04405e-04 DD step 192349999 load imb.: force 20.8% Step Time Lambda 192350000 3847000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14077e+03 1.19027e+04 2.58373e+01 5.03034e+01 -8.94046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37470e+04 -1.50710e+04 -1.23103e+05 3.08084e+04 -9.22947e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 -1.42984e+01 1.89864e-04 DD step 192354999 load imb.: force 22.3% Step Time Lambda 192355000 3847100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09308e+03 1.19096e+04 1.63811e+01 3.89525e+01 -8.88882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39702e+04 -1.49924e+04 -1.22793e+05 3.05019e+04 -9.22909e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 3.67978e+00 1.93655e-04 DD step 192359999 load imb.: force 22.6% Step Time Lambda 192360000 3847200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19301e+03 1.19159e+04 2.90587e+01 5.43246e+01 -8.98259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39183e+04 -1.51189e+04 -1.23671e+05 3.04881e+04 -9.31827e+04 Temperature Pressure (bar) Constr. rmsd 2.98604e+02 5.70408e+00 1.90107e-04 DD step 192364999 load imb.: force 27.0% Step Time Lambda 192365000 3847300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11706e+03 1.19436e+04 2.51118e+01 6.30805e+01 -8.90395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44480e+04 -1.51092e+04 -1.23448e+05 3.03306e+04 -9.31172e+04 Temperature Pressure (bar) Constr. rmsd 2.97062e+02 -4.62217e+01 1.93148e-04 DD step 192369999 load imb.: force 25.2% Step Time Lambda 192370000 3847400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00466e+03 1.19153e+04 1.63485e+01 2.98000e+01 -8.94421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33125e+04 -1.50255e+04 -1.22814e+05 3.00710e+04 -9.27431e+04 Temperature Pressure (bar) Constr. rmsd 2.94519e+02 -9.98630e+01 1.99753e-04 DD step 192374999 load imb.: force 22.5% Step Time Lambda 192375000 3847500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97032e+03 1.20107e+04 2.43912e+01 5.61696e+01 -8.93629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.49775e+04 -1.23270e+05 3.11181e+04 -9.21519e+04 Temperature Pressure (bar) Constr. rmsd 3.04774e+02 8.62826e+01 2.03347e-04 DD step 192379999 load imb.: force 21.8% Step Time Lambda 192380000 3847600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99211e+03 1.22402e+04 2.34404e+01 6.30659e+01 -8.92790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39446e+04 -1.51263e+04 -1.23031e+05 3.06711e+04 -9.23600e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 -6.08907e+01 1.99231e-04 DD step 192384999 load imb.: force 21.4% Step Time Lambda 192385000 3847700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03935e+03 1.16745e+04 2.37334e+01 7.10590e+01 -8.89903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36708e+04 -1.48662e+04 -1.22719e+05 3.05816e+04 -9.21370e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 -8.08205e+01 1.85386e-04 DD step 192389999 load imb.: force 22.2% Step Time Lambda 192390000 3847800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06583e+03 1.18115e+04 1.66004e+01 6.98233e+01 -8.89125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37949e+04 -1.49908e+04 -1.22734e+05 3.05765e+04 -9.21580e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 -7.39130e+00 1.95247e-04 DD step 192394999 load imb.: force 22.9% Step Time Lambda 192395000 3847900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04657e+03 1.18692e+04 8.20534e+00 4.65038e+01 -8.95492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38301e+04 -1.50470e+04 -1.23456e+05 3.08735e+04 -9.25823e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 -1.26017e+02 2.10954e-04 DD step 192399999 load imb.: force 21.8% Step Time Lambda 192400000 3848000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14047e+03 1.17328e+04 2.13174e+01 5.38396e+01 -8.94452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32855e+04 -1.50020e+04 -1.22784e+05 3.13574e+04 -9.14268e+04 Temperature Pressure (bar) Constr. rmsd 3.07118e+02 6.16268e+01 2.14296e-04 DD step 192404999 load imb.: force 21.0% Step Time Lambda 192405000 3848100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80961e+03 1.20318e+04 1.68323e+01 4.33311e+01 -8.97429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37100e+04 -1.49338e+04 -1.23485e+05 3.09025e+04 -9.25825e+04 Temperature Pressure (bar) Constr. rmsd 3.02663e+02 -4.66911e+01 2.05133e-04 DD step 192409999 load imb.: force 23.3% Step Time Lambda 192410000 3848200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25392e+03 1.20235e+04 1.61781e+01 7.41370e+01 -8.93563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36152e+04 -1.51043e+04 -1.22708e+05 3.06749e+04 -9.20332e+04 Temperature Pressure (bar) Constr. rmsd 3.00434e+02 -1.34160e+01 2.01637e-04 DD step 192414999 load imb.: force 21.3% Step Time Lambda 192415000 3848300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00645e+03 1.17209e+04 1.06179e+01 6.63975e+01 -8.92509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35566e+04 -1.49285e+04 -1.22932e+05 3.07841e+04 -9.21475e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -1.22975e+01 2.08768e-04 DD step 192419999 load imb.: force 23.8% Step Time Lambda 192420000 3848400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19266e+03 1.19664e+04 2.98638e+01 3.61523e+01 -8.92411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43161e+04 -1.52259e+04 -1.23558e+05 3.08312e+04 -9.27270e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 4.96711e+00 2.16072e-04 DD step 192424999 load imb.: force 20.8% Step Time Lambda 192425000 3848500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13109e+03 1.17004e+04 2.51597e+01 4.67460e+01 -8.92520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.26039e+04 -1.47268e+04 -1.21679e+05 3.11412e+04 -9.05381e+04 Temperature Pressure (bar) Constr. rmsd 3.05001e+02 1.53345e+00 1.97156e-04 DD step 192429999 load imb.: force 21.2% Step Time Lambda 192430000 3848600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26288e+03 1.17893e+04 3.46748e+01 6.16123e+01 -8.93968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39399e+04 -1.51491e+04 -1.23337e+05 3.10557e+04 -9.22816e+04 Temperature Pressure (bar) Constr. rmsd 3.04163e+02 2.38768e+01 1.90040e-04 DD step 192434999 load imb.: force 21.7% Step Time Lambda 192435000 3848700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10863e+03 1.17613e+04 3.79008e+01 7.96518e+01 -8.90272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41554e+04 -1.50432e+04 -1.23238e+05 3.06155e+04 -9.26228e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 6.71137e+01 1.98074e-04 DD step 192439999 load imb.: force 22.9% Step Time Lambda 192440000 3848800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15267e+03 1.19311e+04 1.95796e+01 4.33685e+01 -8.87579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33185e+04 -1.49292e+04 -1.21859e+05 3.03883e+04 -9.14705e+04 Temperature Pressure (bar) Constr. rmsd 2.97627e+02 9.82168e+01 1.87993e-04 DD step 192444999 load imb.: force 20.2% Step Time Lambda 192445000 3848900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11019e+03 1.19900e+04 2.14766e+01 3.90667e+01 -8.92898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36768e+04 -1.49897e+04 -1.22795e+05 3.08983e+04 -9.18972e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 -9.26489e+01 1.96954e-04 DD step 192449999 load imb.: force 25.3% Step Time Lambda 192450000 3849000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16688e+03 1.15765e+04 1.57256e+01 5.26199e+01 -8.95424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34849e+04 -1.48838e+04 -1.23099e+05 3.05390e+04 -9.25603e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 1.08838e+01 2.05878e-04 DD step 192454999 load imb.: force 25.3% Step Time Lambda 192455000 3849100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01975e+03 1.19084e+04 2.67576e+01 6.75238e+01 -8.90975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40386e+04 -1.49803e+04 -1.23094e+05 3.04589e+04 -9.26350e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 7.94175e+00 1.95626e-04 DD step 192459999 load imb.: force 23.9% Step Time Lambda 192460000 3849200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90187e+03 1.17955e+04 1.19174e+01 6.89357e+01 -8.90571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39905e+04 -1.49110e+04 -1.23180e+05 3.10795e+04 -9.21008e+04 Temperature Pressure (bar) Constr. rmsd 3.04396e+02 2.19629e+00 2.23802e-04 DD step 192464999 load imb.: force 23.5% Step Time Lambda 192465000 3849300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06634e+03 1.17776e+04 2.48584e+01 5.90580e+01 -8.94949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37859e+04 -1.50954e+04 -1.23448e+05 3.07053e+04 -9.27430e+04 Temperature Pressure (bar) Constr. rmsd 3.00731e+02 -7.78066e+01 2.12334e-04 DD step 192469999 load imb.: force 20.2% Step Time Lambda 192470000 3849400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19025e+03 1.18429e+04 1.78938e+01 6.86246e+01 -8.95282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38121e+04 -1.50707e+04 -1.23291e+05 3.05046e+04 -9.27866e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 -9.64469e-01 1.98536e-04 DD step 192474999 load imb.: force 24.1% Step Time Lambda 192475000 3849500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02728e+03 1.19215e+04 1.76067e+01 5.40370e+01 -8.93066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34321e+04 -1.50828e+04 -1.22801e+05 3.08128e+04 -9.19882e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 -5.81400e+01 1.95196e-04 DD step 192479999 load imb.: force 22.5% Step Time Lambda 192480000 3849600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80724e+03 1.19593e+04 6.49581e+00 4.45943e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39034e+04 -1.49687e+04 -1.23314e+05 3.09559e+04 -9.23582e+04 Temperature Pressure (bar) Constr. rmsd 3.03185e+02 -4.59002e+01 2.21309e-04 DD step 192484999 load imb.: force 25.5% Step Time Lambda 192485000 3849700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91025e+03 1.19448e+04 8.74556e+00 3.79787e+01 -8.91477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38269e+04 -1.48524e+04 -1.22925e+05 3.03777e+04 -9.25476e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 4.03888e+01 1.92402e-04 DD step 192489999 load imb.: force 20.7% Step Time Lambda 192490000 3849800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33801e+03 1.19248e+04 6.30371e+00 5.62768e+01 -8.93493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38911e+04 -1.49858e+04 -1.22901e+05 2.94965e+04 -9.34043e+04 Temperature Pressure (bar) Constr. rmsd 2.88892e+02 5.10206e+01 1.88256e-04 DD step 192494999 load imb.: force 22.0% Step Time Lambda 192495000 3849900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06403e+03 1.20130e+04 9.05666e+00 5.97092e+01 -8.94814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42197e+04 -1.51698e+04 -1.23725e+05 3.08475e+04 -9.28776e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 -6.95253e+01 2.07774e-04 DD step 192499999 load imb.: force 23.3% Step Time Lambda 192500000 3850000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05152e+03 1.20150e+04 2.46211e+01 6.70625e+01 -8.87798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.51145e+04 -1.23331e+05 3.06768e+04 -9.26543e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 5.50946e+00 2.03460e-04 DD step 192504999 load imb.: force 22.3% Step Time Lambda 192505000 3850100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19763e+03 1.19371e+04 1.48170e+01 4.72689e+01 -8.98499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37393e+04 -1.50618e+04 -1.23454e+05 3.09259e+04 -9.25284e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 2.47192e+01 1.99540e-04 DD step 192509999 load imb.: force 24.5% Step Time Lambda 192510000 3850200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26644e+03 1.19511e+04 1.48030e+01 5.50329e+01 -8.90469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36875e+04 -1.49862e+04 -1.22433e+05 3.02846e+04 -9.21485e+04 Temperature Pressure (bar) Constr. rmsd 2.96611e+02 2.29460e+00 1.99774e-04 DD step 192514999 load imb.: force 23.8% Step Time Lambda 192515000 3850300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23600e+03 1.19794e+04 1.95446e+01 4.66381e+01 -8.95314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36638e+04 -1.50593e+04 -1.22973e+05 3.06298e+04 -9.23431e+04 Temperature Pressure (bar) Constr. rmsd 2.99991e+02 -1.43211e+01 1.98305e-04 DD step 192519999 load imb.: force 20.7% Step Time Lambda 192520000 3850400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21846e+03 1.19548e+04 1.04050e+01 3.96063e+01 -8.90639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40157e+04 -1.50159e+04 -1.22872e+05 3.09150e+04 -9.19572e+04 Temperature Pressure (bar) Constr. rmsd 3.02785e+02 -1.03821e+01 2.02405e-04 DD step 192524999 load imb.: force 22.4% Step Time Lambda 192525000 3850500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08320e+03 1.17388e+04 1.53828e+01 7.01978e+01 -8.83542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38109e+04 -1.50671e+04 -1.22325e+05 3.10552e+04 -9.12695e+04 Temperature Pressure (bar) Constr. rmsd 3.04158e+02 -1.97762e+01 1.99670e-04 DD step 192529999 load imb.: force 22.4% Step Time Lambda 192530000 3850600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97370e+03 1.17447e+04 1.50981e+01 6.61988e+01 -8.91574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38678e+04 -1.49828e+04 -1.23208e+05 3.06042e+04 -9.26042e+04 Temperature Pressure (bar) Constr. rmsd 2.99740e+02 1.11403e+02 1.88923e-04 DD step 192534999 load imb.: force 23.6% Step Time Lambda 192535000 3850700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19820e+03 1.18689e+04 2.28219e+01 7.46171e+01 -8.87271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40816e+04 -1.51922e+04 -1.22836e+05 3.06074e+04 -9.22289e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 -3.38479e+01 1.89871e-04 DD step 192539999 load imb.: force 22.9% Step Time Lambda 192540000 3850800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21431e+03 1.18368e+04 1.48686e+01 7.34577e+01 -8.89153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39970e+04 -1.50091e+04 -1.22782e+05 3.04889e+04 -9.22930e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 -7.11053e+00 1.85424e-04 Writing checkpoint, step 192544045 at Wed Apr 8 03:22:38 2015 DD step 192544999 load imb.: force 22.2% Step Time Lambda 192545000 3850900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09150e+03 1.19470e+04 8.40316e+00 5.18441e+01 -8.91874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42897e+04 -1.51590e+04 -1.23537e+05 3.10485e+04 -9.24888e+04 Temperature Pressure (bar) Constr. rmsd 3.04093e+02 8.20605e+01 1.94487e-04 DD step 192549999 load imb.: force 24.0% Step Time Lambda 192550000 3851000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11383e+03 1.19690e+04 2.18553e+01 6.51663e+01 -8.96037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37507e+04 -1.49416e+04 -1.23126e+05 3.07593e+04 -9.23668e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 -3.52540e+01 1.98614e-04 DD step 192554999 load imb.: force 20.7% Step Time Lambda 192555000 3851100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18245e+03 1.17223e+04 1.89375e+01 6.03563e+01 -8.97687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36556e+04 -1.49933e+04 -1.23433e+05 3.07473e+04 -9.26862e+04 Temperature Pressure (bar) Constr. rmsd 3.01142e+02 1.13512e+02 2.01598e-04 DD step 192559999 load imb.: force 21.7% Step Time Lambda 192560000 3851200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06845e+03 1.18834e+04 2.56864e+01 4.89454e+01 -8.94583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38649e+04 -1.51547e+04 -1.23451e+05 3.03358e+04 -9.31157e+04 Temperature Pressure (bar) Constr. rmsd 2.97112e+02 2.40363e+01 2.01516e-04 DD step 192564999 load imb.: force 23.0% Step Time Lambda 192565000 3851300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09830e+03 1.19299e+04 1.11026e+01 5.98724e+01 -8.92505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45113e+04 -1.50704e+04 -1.23733e+05 3.07313e+04 -9.30018e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 3.59235e+01 2.03375e-04 DD step 192569999 load imb.: force 20.1% Step Time Lambda 192570000 3851400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03952e+03 1.17970e+04 1.40607e+01 4.51002e+01 -8.90567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39373e+04 -1.49912e+04 -1.23089e+05 3.06293e+04 -9.24602e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -5.49571e+01 2.00840e-04 DD step 192574999 load imb.: force 24.6% Step Time Lambda 192575000 3851500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03606e+03 1.18595e+04 1.95640e+01 6.43155e+01 -8.94393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42206e+04 -1.49738e+04 -1.23654e+05 3.05877e+04 -9.30667e+04 Temperature Pressure (bar) Constr. rmsd 2.99579e+02 -7.53530e+00 1.89079e-04 DD step 192579999 load imb.: force 21.3% Step Time Lambda 192580000 3851600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12756e+03 1.19438e+04 1.05860e+01 5.38181e+01 -8.98822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34914e+04 -1.49903e+04 -1.23228e+05 3.05768e+04 -9.26514e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 -8.11292e+01 1.89806e-04 DD step 192584999 load imb.: force 20.3% Step Time Lambda 192585000 3851700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89981e+03 1.18562e+04 9.87379e+00 3.73752e+01 -8.90600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38770e+04 -1.49553e+04 -1.23089e+05 3.03028e+04 -9.27862e+04 Temperature Pressure (bar) Constr. rmsd 2.96789e+02 6.78519e+01 2.01712e-04 DD step 192589999 load imb.: force 22.8% Step Time Lambda 192590000 3851800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16718e+03 1.21112e+04 1.74674e+01 4.72365e+01 -8.86253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53049e+04 -1.52568e+04 -1.23844e+05 3.10653e+04 -9.27786e+04 Temperature Pressure (bar) Constr. rmsd 3.04257e+02 1.04609e+02 2.01413e-04 DD step 192594999 load imb.: force 18.7% Step Time Lambda 192595000 3851900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00682e+03 1.19710e+04 1.78283e+01 4.66822e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41184e+04 -1.51638e+04 -1.23617e+05 3.03008e+04 -9.33165e+04 Temperature Pressure (bar) Constr. rmsd 2.96769e+02 -3.08041e+00 1.94773e-04 DD step 192599999 load imb.: force 27.7% Step Time Lambda 192600000 3852000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16366e+03 1.19496e+04 1.46886e+01 4.75988e+01 -8.86663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38793e+04 -1.49976e+04 -1.22368e+05 3.11234e+04 -9.12443e+04 Temperature Pressure (bar) Constr. rmsd 3.04826e+02 4.57270e+01 1.96410e-04 DD step 192604999 load imb.: force 22.3% Step Time Lambda 192605000 3852100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95730e+03 1.18785e+04 2.49463e+01 5.25286e+01 -8.96050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37107e+04 -1.49748e+04 -1.23377e+05 3.10776e+04 -9.22996e+04 Temperature Pressure (bar) Constr. rmsd 3.04377e+02 -8.14944e+01 1.92803e-04 DD step 192609999 load imb.: force 20.8% Step Time Lambda 192610000 3852200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97589e+03 1.20627e+04 1.70418e+01 7.71296e+01 -8.92952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38724e+04 -1.51184e+04 -1.23153e+05 3.04950e+04 -9.26582e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -1.53512e+01 2.03477e-04 DD step 192614999 load imb.: force 23.5% Step Time Lambda 192615000 3852300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03776e+03 1.17881e+04 1.91808e+01 5.00357e+01 -8.87733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37064e+04 -1.49189e+04 -1.22503e+05 3.09967e+04 -9.15068e+04 Temperature Pressure (bar) Constr. rmsd 3.03585e+02 -4.36518e+01 2.06474e-04 DD step 192619999 load imb.: force 20.9% Step Time Lambda 192620000 3852400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19442e+03 1.19368e+04 1.77086e+01 5.64290e+01 -8.93070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38839e+04 -1.50729e+04 -1.23058e+05 3.05851e+04 -9.24734e+04 Temperature Pressure (bar) Constr. rmsd 2.99554e+02 -3.93089e+01 1.89738e-04 DD step 192624999 load imb.: force 22.2% Step Time Lambda 192625000 3852500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16870e+03 1.18876e+04 1.63533e+01 5.01810e+01 -8.98947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37343e+04 -1.49275e+04 -1.23434e+05 3.07738e+04 -9.26599e+04 Temperature Pressure (bar) Constr. rmsd 3.01402e+02 2.01023e+01 1.95887e-04 DD step 192629999 load imb.: force 20.5% Step Time Lambda 192630000 3852600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20086e+03 1.20722e+04 1.49651e+01 5.24432e+01 -8.96254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.51330e+04 -1.23653e+05 3.03420e+04 -9.33111e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 2.63129e+01 2.04037e-04 DD step 192634999 load imb.: force 24.5% Step Time Lambda 192635000 3852700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05622e+03 1.19687e+04 2.30683e+01 5.99912e+01 -8.96285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43406e+04 -1.50373e+04 -1.23898e+05 3.09375e+04 -9.29608e+04 Temperature Pressure (bar) Constr. rmsd 3.03006e+02 1.12181e+02 1.87161e-04 DD step 192639999 load imb.: force 23.1% Step Time Lambda 192640000 3852800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02356e+03 1.18679e+04 2.02116e+01 8.21668e+01 -8.93851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35910e+04 -1.49069e+04 -1.22889e+05 3.05641e+04 -9.23251e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -9.12281e+00 1.88219e-04 DD step 192644999 load imb.: force 20.7% Step Time Lambda 192645000 3852900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04091e+03 1.19551e+04 2.42653e+01 5.48357e+01 -8.94629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37182e+04 -1.49498e+04 -1.23056e+05 3.04074e+04 -9.26483e+04 Temperature Pressure (bar) Constr. rmsd 2.97814e+02 -3.60587e+01 1.96746e-04 DD step 192649999 load imb.: force 26.1% Step Time Lambda 192650000 3853000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14130e+03 1.16499e+04 1.36226e+01 6.67554e+01 -8.92328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39061e+04 -1.50338e+04 -1.23301e+05 3.06554e+04 -9.26458e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -1.05528e+01 2.01415e-04 DD step 192654999 load imb.: force 20.7% Step Time Lambda 192655000 3853100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93892e+03 1.18593e+04 2.32812e+01 7.05625e+01 -8.87789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40313e+04 -1.48880e+04 -1.22806e+05 3.05668e+04 -9.22393e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 1.96818e+01 1.97506e-04 DD step 192659999 load imb.: force 23.6% Step Time Lambda 192660000 3853200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18641e+03 1.19920e+04 1.30002e+01 6.52979e+01 -8.91606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37524e+04 -1.51474e+04 -1.22804e+05 3.10601e+04 -9.17437e+04 Temperature Pressure (bar) Constr. rmsd 3.04206e+02 7.29370e+01 1.96640e-04 DD step 192664999 load imb.: force 20.4% Step Time Lambda 192665000 3853300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20574e+03 1.16985e+04 1.10260e+01 5.59118e+01 -8.95397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30696e+04 -1.49361e+04 -1.22574e+05 3.04469e+04 -9.21274e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 -7.24094e+00 1.88638e-04 DD step 192669999 load imb.: force 25.2% Step Time Lambda 192670000 3853400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15251e+03 1.19329e+04 1.26775e+01 4.36019e+01 -8.97837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39340e+04 -1.50928e+04 -1.23669e+05 3.04315e+04 -9.32373e+04 Temperature Pressure (bar) Constr. rmsd 2.98049e+02 3.55691e+00 1.91536e-04 DD step 192674999 load imb.: force 19.0% Step Time Lambda 192675000 3853500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00004e+03 1.19658e+04 2.00373e+01 4.22557e+01 -8.90446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39417e+04 -1.49100e+04 -1.22868e+05 3.06657e+04 -9.22025e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 -2.24898e+01 2.01479e-04 DD step 192679999 load imb.: force 21.0% Step Time Lambda 192680000 3853600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02882e+03 1.19997e+04 1.72176e+01 6.08446e+01 -8.89604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40156e+04 -1.50232e+04 -1.22893e+05 3.11765e+04 -9.17161e+04 Temperature Pressure (bar) Constr. rmsd 3.05346e+02 2.06725e+01 2.02301e-04 DD step 192684999 load imb.: force 24.0% Step Time Lambda 192685000 3853700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10585e+03 1.17043e+04 1.46020e+01 3.42958e+01 -8.94868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36778e+04 -1.49688e+04 -1.23274e+05 3.00494e+04 -9.32249e+04 Temperature Pressure (bar) Constr. rmsd 2.94307e+02 -3.85342e+01 1.94169e-04 DD step 192689999 load imb.: force 21.8% Step Time Lambda 192690000 3853800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07724e+03 1.18725e+04 1.60753e+01 4.11411e+01 -8.96281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36317e+04 -1.49591e+04 -1.23212e+05 3.08283e+04 -9.23836e+04 Temperature Pressure (bar) Constr. rmsd 3.01936e+02 4.62916e+01 2.12339e-04 DD step 192694999 load imb.: force 26.8% Step Time Lambda 192695000 3853900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12551e+03 1.17577e+04 1.78032e+01 7.67898e+01 -8.81994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46631e+04 -1.50551e+04 -1.22940e+05 3.03028e+04 -9.26369e+04 Temperature Pressure (bar) Constr. rmsd 2.96789e+02 3.28433e+01 1.94540e-04 DD step 192699999 load imb.: force 23.6% Step Time Lambda 192700000 3854000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12009e+03 1.19636e+04 8.59212e+00 6.67806e+01 -8.92092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37788e+04 -1.50521e+04 -1.22881e+05 3.07326e+04 -9.21485e+04 Temperature Pressure (bar) Constr. rmsd 3.00998e+02 9.65502e+01 2.02810e-04 DD step 192704999 load imb.: force 24.1% Step Time Lambda 192705000 3854100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96025e+03 1.18767e+04 1.63810e+01 6.74616e+01 -8.93292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33646e+04 -1.49690e+04 -1.22742e+05 3.07095e+04 -9.20325e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -2.99911e+01 1.95986e-04 DD step 192709999 load imb.: force 20.6% Step Time Lambda 192710000 3854200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19839e+03 1.20821e+04 1.94586e+01 5.96521e+01 -8.88320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43662e+04 -1.52478e+04 -1.23086e+05 3.03968e+04 -9.26896e+04 Temperature Pressure (bar) Constr. rmsd 2.97710e+02 1.10204e+02 1.97670e-04 DD step 192714999 load imb.: force 19.9% Step Time Lambda 192715000 3854300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06018e+03 1.17016e+04 9.46564e+00 5.92245e+01 -8.86536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42692e+04 -1.49019e+04 -1.22994e+05 3.04872e+04 -9.25071e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 -2.02039e+01 1.90638e-04 DD step 192719999 load imb.: force 20.6% Step Time Lambda 192720000 3854400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04621e+03 1.18289e+04 1.61001e+01 5.59664e+01 -8.83914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40221e+04 -1.49786e+04 -1.22445e+05 3.10281e+04 -9.14167e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 -2.45183e+01 2.02395e-04 DD step 192724999 load imb.: force 25.2% Step Time Lambda 192725000 3854500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06777e+03 1.19676e+04 7.88326e+00 8.11112e+01 -8.95401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.49304e+04 -1.23300e+05 3.08535e+04 -9.24464e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -9.57578e-01 2.05095e-04 DD step 192729999 load imb.: force 23.1% Step Time Lambda 192730000 3854600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16744e+03 1.18854e+04 3.13498e+01 5.45319e+01 -8.89417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40088e+04 -1.49559e+04 -1.22768e+05 3.00980e+04 -9.26697e+04 Temperature Pressure (bar) Constr. rmsd 2.94783e+02 4.89564e+01 1.89398e-04 DD step 192734999 load imb.: force 18.7% Step Time Lambda 192735000 3854700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04655e+03 1.18720e+04 1.68433e+01 7.48758e+01 -8.94701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37537e+04 -1.48907e+04 -1.23104e+05 3.02546e+04 -9.28497e+04 Temperature Pressure (bar) Constr. rmsd 2.96317e+02 1.25916e+01 1.94447e-04 DD step 192739999 load imb.: force 23.9% Step Time Lambda 192740000 3854800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07275e+03 1.18986e+04 1.87422e+01 7.38425e+01 -8.88132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43122e+04 -1.50962e+04 -1.23158e+05 3.04733e+04 -9.26844e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 1.38883e+02 1.84944e-04 DD step 192744999 load imb.: force 20.8% Step Time Lambda 192745000 3854900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04832e+03 1.18024e+04 1.83666e+01 2.65453e+01 -8.87629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45807e+04 -1.50671e+04 -1.23515e+05 3.08387e+04 -9.26763e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 5.83176e+01 1.94998e-04 DD step 192749999 load imb.: force 20.0% Step Time Lambda 192750000 3855000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92313e+03 1.18787e+04 1.85033e+01 6.03855e+01 -8.92264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40608e+04 -1.50040e+04 -1.23410e+05 3.02911e+04 -9.31194e+04 Temperature Pressure (bar) Constr. rmsd 2.96674e+02 2.13664e+01 1.91086e-04 DD step 192754999 load imb.: force 21.7% Step Time Lambda 192755000 3855100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26757e+03 1.18665e+04 2.24951e+01 7.68995e+01 -8.89711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40743e+04 -1.50858e+04 -1.22898e+05 3.03577e+04 -9.25400e+04 Temperature Pressure (bar) Constr. rmsd 2.97327e+02 3.34127e+01 1.87948e-04 DD step 192759999 load imb.: force 23.4% Step Time Lambda 192760000 3855200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09536e+03 1.18176e+04 2.97822e+01 7.26334e+01 -8.94157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35893e+04 -1.49615e+04 -1.22951e+05 3.09652e+04 -9.19859e+04 Temperature Pressure (bar) Constr. rmsd 3.03277e+02 -1.26532e+01 1.91004e-04 DD step 192764999 load imb.: force 21.9% Step Time Lambda 192765000 3855300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14063e+03 1.19378e+04 2.09481e+01 8.26842e+01 -8.92930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39911e+04 -1.51396e+04 -1.23242e+05 3.04546e+04 -9.27871e+04 Temperature Pressure (bar) Constr. rmsd 2.98276e+02 7.78192e+01 1.92477e-04 DD step 192769999 load imb.: force 22.8% Step Time Lambda 192770000 3855400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99439e+03 1.19647e+04 1.89908e+01 4.19510e+01 -8.93876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42303e+04 -1.50161e+04 -1.23614e+05 3.06212e+04 -9.29928e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 -1.01743e+01 2.03905e-04 DD step 192774999 load imb.: force 25.6% Step Time Lambda 192775000 3855500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90829e+03 1.19296e+04 1.56114e+01 6.17358e+01 -8.88975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42848e+04 -1.49079e+04 -1.23175e+05 3.07084e+04 -9.24666e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 5.93432e+01 1.94091e-04 DD step 192779999 load imb.: force 22.3% Step Time Lambda 192780000 3855600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92292e+03 1.19195e+04 1.72272e+01 5.07427e+01 -8.87024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40685e+04 -1.49871e+04 -1.22848e+05 3.11154e+04 -9.17321e+04 Temperature Pressure (bar) Constr. rmsd 3.04748e+02 1.77769e+01 2.06280e-04 DD step 192784999 load imb.: force 22.8% Step Time Lambda 192785000 3855700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15491e+03 1.19732e+04 2.44772e+01 8.39097e+01 -8.93585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35687e+04 -1.51186e+04 -1.22809e+05 3.02171e+04 -9.25922e+04 Temperature Pressure (bar) Constr. rmsd 2.95950e+02 -8.63388e+01 1.89510e-04 DD step 192789999 load imb.: force 23.4% Step Time Lambda 192790000 3855800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91764e+03 1.17834e+04 1.75372e+01 6.05536e+01 -8.91745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37754e+04 -1.50252e+04 -1.23196e+05 3.06873e+04 -9.25086e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 -2.28959e+01 1.94898e-04 DD step 192794999 load imb.: force 20.1% Step Time Lambda 192795000 3855900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92083e+03 1.17650e+04 2.74098e+01 5.48692e+01 -8.91591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39362e+04 -1.48605e+04 -1.23188e+05 3.10575e+04 -9.21302e+04 Temperature Pressure (bar) Constr. rmsd 3.04181e+02 3.59522e+01 1.97443e-04 DD step 192799999 load imb.: force 25.4% Step Time Lambda 192800000 3856000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03931e+03 1.19482e+04 1.61925e+01 5.93199e+01 -8.89683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42793e+04 -1.50479e+04 -1.23232e+05 3.09981e+04 -9.22344e+04 Temperature Pressure (bar) Constr. rmsd 3.03599e+02 6.41284e-01 1.95604e-04 DD step 192804999 load imb.: force 21.4% Step Time Lambda 192805000 3856100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93600e+03 1.19368e+04 7.63515e+00 4.68677e+01 -8.92511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38396e+04 -1.48536e+04 -1.23017e+05 3.05794e+04 -9.24377e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 -1.43234e+00 2.01726e-04 DD step 192809999 load imb.: force 23.4% Step Time Lambda 192810000 3856200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02030e+03 1.19649e+04 2.08567e+01 8.03076e+01 -8.93441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37470e+04 -1.50761e+04 -1.23081e+05 3.09136e+04 -9.21671e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 -7.15891e+01 1.87857e-04 DD step 192814999 load imb.: force 20.2% Step Time Lambda 192815000 3856300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06035e+03 1.18933e+04 1.48542e+01 5.41601e+01 -8.87257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37761e+04 -1.49177e+04 -1.22397e+05 3.08811e+04 -9.15158e+04 Temperature Pressure (bar) Constr. rmsd 3.02453e+02 1.30853e+02 1.98026e-04 DD step 192819999 load imb.: force 24.3% Step Time Lambda 192820000 3856400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08230e+03 1.20106e+04 1.18402e+01 5.47716e+01 -8.90665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42566e+04 -1.50202e+04 -1.23184e+05 3.06923e+04 -9.24915e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 8.55768e+00 1.96829e-04 DD step 192824999 load imb.: force 21.4% Step Time Lambda 192825000 3856500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30231e+03 1.19989e+04 1.87047e+01 6.54873e+01 -8.91283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42804e+04 -1.51063e+04 -1.23129e+05 3.05265e+04 -9.26030e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 1.55682e+02 1.96231e-04 DD step 192829999 load imb.: force 19.6% Step Time Lambda 192830000 3856600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15946e+03 1.19286e+04 1.27768e+01 3.88984e+01 -8.91038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43300e+04 -1.50305e+04 -1.23325e+05 3.07404e+04 -9.25842e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 7.19060e+01 1.94258e-04 DD step 192834999 load imb.: force 20.7% Step Time Lambda 192835000 3856700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97869e+03 1.20716e+04 5.30864e+00 7.73680e+01 -8.91591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38493e+04 -1.50046e+04 -1.22880e+05 3.10797e+04 -9.18005e+04 Temperature Pressure (bar) Constr. rmsd 3.04398e+02 -4.13033e+01 1.98365e-04 DD step 192839999 load imb.: force 24.6% Step Time Lambda 192840000 3856800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04024e+03 1.20133e+04 1.51410e+01 4.87453e+01 -8.90703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47758e+04 -1.50585e+04 -1.23787e+05 3.01347e+04 -9.36525e+04 Temperature Pressure (bar) Constr. rmsd 2.95143e+02 2.43495e-01 1.89831e-04 DD step 192844999 load imb.: force 21.8% Step Time Lambda 192845000 3856900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01688e+03 1.21538e+04 2.69565e+01 5.60632e+01 -8.83018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41837e+04 -1.51610e+04 -1.22393e+05 3.07603e+04 -9.16324e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 2.71177e+01 1.97139e-04 DD step 192849999 load imb.: force 18.0% Step Time Lambda 192850000 3857000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11004e+03 1.18705e+04 2.62424e+01 7.01835e+01 -8.96261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33579e+04 -1.49757e+04 -1.22883e+05 3.04171e+04 -9.24656e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -2.44974e+01 2.00212e-04 DD step 192854999 load imb.: force 25.2% Step Time Lambda 192855000 3857100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16350e+03 1.20412e+04 2.20795e+01 5.85913e+01 -8.93684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41698e+04 -1.51064e+04 -1.23359e+05 3.11775e+04 -9.21817e+04 Temperature Pressure (bar) Constr. rmsd 3.05356e+02 -4.25729e+01 1.96340e-04 DD step 192859999 load imb.: force 21.8% Step Time Lambda 192860000 3857200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24153e+03 1.20045e+04 1.80798e+01 5.11912e+01 -8.95018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45742e+04 -1.52387e+04 -1.23999e+05 3.10090e+04 -9.29904e+04 Temperature Pressure (bar) Constr. rmsd 3.03705e+02 2.32812e+01 2.01213e-04 DD step 192864999 load imb.: force 23.6% Step Time Lambda 192865000 3857300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23641e+03 1.19220e+04 1.49699e+01 7.16976e+01 -8.89892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40284e+04 -1.51487e+04 -1.22921e+05 3.06470e+04 -9.22743e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 1.83175e+01 2.01983e-04 DD step 192869999 load imb.: force 21.6% Step Time Lambda 192870000 3857400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98409e+03 1.22677e+04 1.79463e+01 5.63915e+01 -8.93919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45345e+04 -1.51221e+04 -1.23722e+05 3.08194e+04 -9.29030e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 6.46172e+01 1.98236e-04 DD step 192874999 load imb.: force 22.3% Step Time Lambda 192875000 3857500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97184e+03 1.18090e+04 2.27127e+01 3.44145e+01 -8.91124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30697e+04 -1.49619e+04 -1.22306e+05 3.02912e+04 -9.20148e+04 Temperature Pressure (bar) Constr. rmsd 2.96675e+02 -1.88132e+00 1.98103e-04 DD step 192879999 load imb.: force 22.8% Step Time Lambda 192880000 3857600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96566e+03 1.17710e+04 2.85875e+01 4.51017e+01 -8.89545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38991e+04 -1.49090e+04 -1.22952e+05 3.03579e+04 -9.25943e+04 Temperature Pressure (bar) Constr. rmsd 2.97329e+02 -1.33529e+00 2.02737e-04 DD step 192884999 load imb.: force 24.4% Step Time Lambda 192885000 3857700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08747e+03 1.18755e+04 2.13300e+01 6.73433e+01 -8.94463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34398e+04 -1.50150e+04 -1.22849e+05 3.05912e+04 -9.22583e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 6.10930e+01 1.96358e-04 DD step 192889999 load imb.: force 21.1% Step Time Lambda 192890000 3857800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96241e+03 1.18394e+04 2.44236e+01 5.34662e+01 -8.92347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35823e+04 -1.48395e+04 -1.22777e+05 3.12029e+04 -9.15739e+04 Temperature Pressure (bar) Constr. rmsd 3.05605e+02 -7.18001e+01 1.94897e-04 DD step 192894999 load imb.: force 23.1% Step Time Lambda 192895000 3857900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90628e+03 1.17967e+04 1.63856e+01 6.16972e+01 -8.90467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38055e+04 -1.50797e+04 -1.23151e+05 3.03257e+04 -9.28251e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 -3.42521e+01 2.00899e-04 DD step 192899999 load imb.: force 19.5% Step Time Lambda 192900000 3858000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00426e+03 1.17812e+04 2.79400e+01 6.13958e+01 -8.89137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34907e+04 -1.49937e+04 -1.22523e+05 3.08394e+04 -9.16839e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 3.19748e+01 1.92927e-04 DD step 192904999 load imb.: force 20.6% Step Time Lambda 192905000 3858100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12749e+03 1.18706e+04 1.96011e+01 5.73273e+01 -8.94278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39236e+04 -1.51406e+04 -1.23417e+05 3.08117e+04 -9.26053e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 -2.02505e+01 2.00782e-04 DD step 192909999 load imb.: force 22.5% Step Time Lambda 192910000 3858200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09723e+03 1.20354e+04 1.58417e+01 6.90225e+01 -8.93264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43060e+04 -1.52478e+04 -1.23663e+05 3.07199e+04 -9.29428e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 -2.64367e+00 2.05094e-04 DD step 192914999 load imb.: force 22.8% Step Time Lambda 192915000 3858300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07548e+03 1.18563e+04 2.79802e+01 6.10125e+01 -8.92496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36196e+04 -1.50961e+04 -1.22944e+05 3.06775e+04 -9.22670e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 -5.04672e+01 1.93134e-04 DD step 192919999 load imb.: force 23.3% Step Time Lambda 192920000 3858400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23185e+03 1.17426e+04 3.55215e+01 4.40138e+01 -8.93164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38966e+04 -1.50728e+04 -1.23232e+05 3.06331e+04 -9.25988e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 -7.55412e+01 1.87580e-04 DD step 192924999 load imb.: force 21.8% Step Time Lambda 192925000 3858500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91029e+03 1.17956e+04 1.78689e+01 6.39469e+01 -8.95806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40689e+04 -1.50562e+04 -1.23918e+05 3.07191e+04 -9.31988e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 1.81733e+01 2.02472e-04 DD step 192929999 load imb.: force 20.2% Step Time Lambda 192930000 3858600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02435e+03 1.17378e+04 1.41080e+01 7.35184e+01 -8.89911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31046e+04 -1.48977e+04 -1.22144e+05 3.08350e+04 -9.13085e+04 Temperature Pressure (bar) Constr. rmsd 3.02001e+02 5.54907e+00 1.91205e-04 DD step 192934999 load imb.: force 22.7% Step Time Lambda 192935000 3858700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90788e+03 1.19596e+04 1.35513e+01 7.11520e+01 -8.92115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42196e+04 -1.50324e+04 -1.23511e+05 3.06445e+04 -9.28669e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 -2.39744e+01 1.97533e-04 DD step 192939999 load imb.: force 20.7% Step Time Lambda 192940000 3858800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06560e+03 1.20178e+04 9.73106e+00 4.69785e+01 -8.88972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37488e+04 -1.50238e+04 -1.22530e+05 3.09186e+04 -9.16110e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 -9.13478e-01 1.97669e-04 DD step 192944999 load imb.: force 21.2% Step Time Lambda 192945000 3858900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04708e+03 1.17795e+04 2.24550e+01 4.82261e+01 -8.93619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41088e+04 -1.49777e+04 -1.23551e+05 3.04988e+04 -9.30524e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 1.57962e+01 1.99477e-04 DD step 192949999 load imb.: force 21.9% Step Time Lambda 192950000 3859000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04284e+03 1.19074e+04 1.21661e+01 4.87075e+01 -8.94463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34595e+04 -1.48941e+04 -1.22789e+05 3.05328e+04 -9.22560e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 -7.31741e+01 2.03411e-04 DD step 192954999 load imb.: force 24.8% Step Time Lambda 192955000 3859100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96399e+03 1.16686e+04 1.77710e+01 6.63849e+01 -8.91465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37859e+04 -1.49128e+04 -1.23128e+05 3.08369e+04 -9.22916e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 1.42049e+02 1.94175e-04 DD step 192959999 load imb.: force 21.3% Step Time Lambda 192960000 3859200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98975e+03 1.19511e+04 1.47402e+01 6.37360e+01 -8.91268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39140e+04 -1.50907e+04 -1.23112e+05 3.10933e+04 -9.20189e+04 Temperature Pressure (bar) Constr. rmsd 3.04531e+02 -1.04548e+01 2.07698e-04 DD step 192964999 load imb.: force 21.4% Step Time Lambda 192965000 3859300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21604e+03 1.21780e+04 3.10874e+01 6.98160e+01 -8.89983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47551e+04 -1.53184e+04 -1.23577e+05 3.08181e+04 -9.27587e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 7.66049e+01 2.02594e-04 DD step 192969999 load imb.: force 24.2% Step Time Lambda 192970000 3859400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97480e+03 1.20331e+04 1.92131e+01 6.01456e+01 -8.93016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39156e+04 -1.51234e+04 -1.23253e+05 3.04912e+04 -9.27620e+04 Temperature Pressure (bar) Constr. rmsd 2.98635e+02 3.60912e+01 2.05452e-04 DD step 192974999 load imb.: force 24.0% Step Time Lambda 192975000 3859500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19185e+03 1.20104e+04 9.11758e+00 5.48805e+01 -8.93950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43124e+04 -1.50766e+04 -1.23518e+05 3.11832e+04 -9.23345e+04 Temperature Pressure (bar) Constr. rmsd 3.05412e+02 -5.10237e+01 2.03410e-04 DD step 192979999 load imb.: force 20.6% Step Time Lambda 192980000 3859600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01532e+03 1.19738e+04 1.98911e+01 5.51311e+01 -8.95977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41756e+04 -1.51682e+04 -1.23877e+05 3.11383e+04 -9.27389e+04 Temperature Pressure (bar) Constr. rmsd 3.04972e+02 3.43945e+01 1.99071e-04 DD step 192984999 load imb.: force 24.2% Step Time Lambda 192985000 3859700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94968e+03 1.21629e+04 2.22873e+01 6.61854e+01 -8.89031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40857e+04 -1.50711e+04 -1.22859e+05 3.06261e+04 -9.22328e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -5.76281e+00 1.88911e-04 DD step 192989999 load imb.: force 22.6% Step Time Lambda 192990000 3859800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06280e+03 1.19501e+04 2.34237e+01 6.34258e+01 -8.90387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39735e+04 -1.50961e+04 -1.23008e+05 3.06112e+04 -9.23973e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 -1.75725e+01 1.91168e-04 DD step 192994999 load imb.: force 23.6% Step Time Lambda 192995000 3859900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96653e+03 1.21138e+04 1.79933e+01 6.03272e+01 -8.92061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39989e+04 -1.50225e+04 -1.23069e+05 3.11003e+04 -9.19686e+04 Temperature Pressure (bar) Constr. rmsd 3.04600e+02 -4.01254e+01 2.04522e-04 DD step 192999999 load imb.: force 24.0% Step Time Lambda 193000000 3860000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79806e+03 1.18544e+04 1.04744e+01 6.68932e+01 -8.95660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30691e+04 -1.47829e+04 -1.22688e+05 3.08473e+04 -9.18409e+04 Temperature Pressure (bar) Constr. rmsd 3.02122e+02 -6.56064e+01 2.08540e-04 Writing checkpoint, step 193001995 at Wed Apr 8 03:37:38 2015 DD step 193004999 load imb.: force 20.7% Step Time Lambda 193005000 3860100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96732e+03 1.18369e+04 1.77045e+01 6.75052e+01 -8.96425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41257e+04 -1.48925e+04 -1.23771e+05 3.06923e+04 -9.30790e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 3.03754e+01 1.91921e-04 DD step 193009999 load imb.: force 21.3% Step Time Lambda 193010000 3860200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10169e+03 1.18860e+04 2.10675e+01 6.55638e+01 -8.90732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37704e+04 -1.50037e+04 -1.22773e+05 3.03070e+04 -9.24659e+04 Temperature Pressure (bar) Constr. rmsd 2.96830e+02 -3.54759e+01 1.90100e-04 DD step 193014999 load imb.: force 23.8% Step Time Lambda 193015000 3860300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99457e+03 1.18885e+04 2.37876e+01 4.79534e+01 -8.92742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39945e+04 -1.50326e+04 -1.23346e+05 3.10662e+04 -9.22802e+04 Temperature Pressure (bar) Constr. rmsd 3.04266e+02 8.17181e+01 1.99262e-04 DD step 193019999 load imb.: force 22.9% Step Time Lambda 193020000 3860400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03206e+03 1.16788e+04 2.34795e+01 6.10325e+01 -8.86480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43507e+04 -1.49562e+04 -1.23159e+05 3.04851e+04 -9.26744e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 1.28221e+02 1.85409e-04 DD step 193024999 load imb.: force 20.5% Step Time Lambda 193025000 3860500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35050e+03 1.20092e+04 1.21041e+01 6.11587e+01 -8.96628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42398e+04 -1.51463e+04 -1.23616e+05 3.09681e+04 -9.26479e+04 Temperature Pressure (bar) Constr. rmsd 3.03305e+02 9.90214e+00 1.93599e-04 DD step 193029999 load imb.: force 21.5% Step Time Lambda 193030000 3860600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07148e+03 1.19183e+04 1.55203e+01 4.43372e+01 -8.93550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35920e+04 -1.50645e+04 -1.22962e+05 3.08202e+04 -9.21417e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 -6.50659e+00 1.98488e-04 DD step 193034999 load imb.: force 21.9% Step Time Lambda 193035000 3860700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11117e+03 1.19472e+04 1.59702e+01 4.48368e+01 -8.97800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39604e+04 -1.50279e+04 -1.23649e+05 3.10633e+04 -9.25858e+04 Temperature Pressure (bar) Constr. rmsd 3.04238e+02 3.18664e+01 1.99133e-04 DD step 193039999 load imb.: force 24.0% Step Time Lambda 193040000 3860800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15561e+03 1.17950e+04 1.80494e+01 8.04937e+01 -8.95414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38039e+04 -1.49383e+04 -1.23234e+05 3.06122e+04 -9.26222e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 8.95136e+01 2.01598e-04 DD step 193044999 load imb.: force 22.4% Step Time Lambda 193045000 3860900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04274e+03 1.16668e+04 9.42421e+00 6.78125e+01 -8.92951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36856e+04 -1.49099e+04 -1.23104e+05 3.03376e+04 -9.27662e+04 Temperature Pressure (bar) Constr. rmsd 2.97129e+02 -4.92558e+01 1.79335e-04 DD step 193049999 load imb.: force 21.9% Step Time Lambda 193050000 3861000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18790e+03 1.20171e+04 2.24032e+01 4.97836e+01 -8.94495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38794e+04 -1.50689e+04 -1.23121e+05 3.05414e+04 -9.25792e+04 Temperature Pressure (bar) Constr. rmsd 2.99126e+02 -7.20367e+01 1.83527e-04 DD step 193054999 load imb.: force 20.3% Step Time Lambda 193055000 3861100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95058e+03 1.20023e+04 2.28181e+01 5.10653e+01 -8.94173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38961e+04 -1.49682e+04 -1.23255e+05 3.09524e+04 -9.23024e+04 Temperature Pressure (bar) Constr. rmsd 3.03151e+02 -2.01139e+01 2.03324e-04 DD step 193059999 load imb.: force 21.0% Step Time Lambda 193060000 3861200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12556e+03 1.19471e+04 1.98259e+01 6.07571e+01 -8.95083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37340e+04 -1.50467e+04 -1.23136e+05 3.05285e+04 -9.26073e+04 Temperature Pressure (bar) Constr. rmsd 2.98999e+02 -1.71959e+02 1.95291e-04 DD step 193064999 load imb.: force 23.8% Step Time Lambda 193065000 3861300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10669e+03 1.19641e+04 1.50229e+01 5.49417e+01 -8.98333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38079e+04 -1.50862e+04 -1.23587e+05 3.08583e+04 -9.27284e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 -1.86119e+01 1.94527e-04 DD step 193069999 load imb.: force 20.3% Step Time Lambda 193070000 3861400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09309e+03 1.18091e+04 1.39855e+01 3.96856e+01 -8.93331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38125e+04 -1.50517e+04 -1.23241e+05 3.08807e+04 -9.23608e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 1.56203e+01 2.09831e-04 DD step 193074999 load imb.: force 22.8% Step Time Lambda 193075000 3861500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10347e+03 1.19473e+04 2.41260e+01 5.63558e+01 -8.96699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40993e+04 -1.50558e+04 -1.23694e+05 2.97919e+04 -9.39018e+04 Temperature Pressure (bar) Constr. rmsd 2.91786e+02 -5.86718e+00 1.90416e-04 DD step 193079999 load imb.: force 23.7% Step Time Lambda 193080000 3861600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88251e+03 1.18515e+04 1.44712e+01 6.87374e+01 -8.88958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41321e+04 -1.49111e+04 -1.23122e+05 3.09439e+04 -9.21779e+04 Temperature Pressure (bar) Constr. rmsd 3.03068e+02 9.80063e+01 1.94611e-04 DD step 193084999 load imb.: force 25.0% Step Time Lambda 193085000 3861700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04378e+03 1.19621e+04 1.28702e+01 6.21227e+01 -8.90811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39165e+04 -1.50514e+04 -1.22968e+05 3.03441e+04 -9.26240e+04 Temperature Pressure (bar) Constr. rmsd 2.97194e+02 -9.75333e+01 1.91455e-04 DD step 193089999 load imb.: force 22.7% Step Time Lambda 193090000 3861800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09234e+03 1.17844e+04 1.62171e+01 6.21640e+01 -8.93449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41295e+04 -1.50929e+04 -1.23612e+05 3.09326e+04 -9.26795e+04 Temperature Pressure (bar) Constr. rmsd 3.02957e+02 -1.39433e+01 2.00472e-04 DD step 193094999 load imb.: force 20.1% Step Time Lambda 193095000 3861900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10099e+03 1.20104e+04 2.99208e+01 5.16571e+01 -8.93639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40150e+04 -1.49970e+04 -1.23183e+05 3.00361e+04 -9.31468e+04 Temperature Pressure (bar) Constr. rmsd 2.94177e+02 -1.64072e+01 1.91963e-04 DD step 193099999 load imb.: force 21.0% Step Time Lambda 193100000 3862000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00336e+03 1.19702e+04 3.82845e+01 4.86326e+01 -8.87684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43457e+04 -1.49535e+04 -1.23007e+05 3.08327e+04 -9.21744e+04 Temperature Pressure (bar) Constr. rmsd 3.01979e+02 9.03204e+01 1.98374e-04 DD step 193104999 load imb.: force 19.8% Step Time Lambda 193105000 3862100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12594e+03 1.15925e+04 1.15847e+01 6.88220e+01 -8.96323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36789e+04 -1.48424e+04 -1.23355e+05 3.02209e+04 -9.31339e+04 Temperature Pressure (bar) Constr. rmsd 2.95987e+02 4.91467e+01 1.93724e-04 DD step 193109999 load imb.: force 24.5% Step Time Lambda 193110000 3862200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99212e+03 1.21146e+04 8.39232e+00 1.13980e+02 -8.90056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41883e+04 -1.51009e+04 -1.23066e+05 3.07929e+04 -9.22728e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 -2.74314e+00 1.87408e-04 DD step 193114999 load imb.: force 22.1% Step Time Lambda 193115000 3862300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03496e+03 1.19437e+04 1.69659e+01 4.39876e+01 -8.93410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31117e+04 -1.50119e+04 -1.22425e+05 3.08009e+04 -9.16240e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 2.11453e+01 1.99701e-04 DD step 193119999 load imb.: force 23.0% Step Time Lambda 193120000 3862400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06734e+03 1.17606e+04 1.59906e+01 5.34515e+01 -8.92014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43316e+04 -1.49477e+04 -1.23583e+05 3.09839e+04 -9.25995e+04 Temperature Pressure (bar) Constr. rmsd 3.03459e+02 6.62544e+00 2.07048e-04 DD step 193124999 load imb.: force 23.0% Step Time Lambda 193125000 3862500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33681e+03 1.18081e+04 9.57736e+00 7.57610e+01 -8.91999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38876e+04 -1.51127e+04 -1.22970e+05 3.06899e+04 -9.22801e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 3.42947e+01 1.91087e-04 DD step 193129999 load imb.: force 23.6% Step Time Lambda 193130000 3862600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01504e+03 1.20027e+04 7.07273e+00 5.89780e+01 -8.90191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41637e+04 -1.50934e+04 -1.23192e+05 3.08372e+04 -9.23552e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 -8.49438e+01 2.00160e-04 DD step 193134999 load imb.: force 20.2% Step Time Lambda 193135000 3862700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97979e+03 1.18875e+04 1.96268e+01 6.28915e+01 -8.92712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37584e+04 -1.50860e+04 -1.23166e+05 3.09979e+04 -9.21679e+04 Temperature Pressure (bar) Constr. rmsd 3.03597e+02 2.01636e+01 2.01537e-04 DD step 193139999 load imb.: force 21.5% Step Time Lambda 193140000 3862800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93534e+03 1.20881e+04 1.82408e+01 7.84568e+01 -8.96958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40967e+04 -1.50259e+04 -1.23698e+05 3.07043e+04 -9.29939e+04 Temperature Pressure (bar) Constr. rmsd 3.00721e+02 -1.46569e+02 1.97189e-04 DD step 193144999 load imb.: force 22.9% Step Time Lambda 193145000 3862900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04943e+03 1.20691e+04 1.81864e+01 5.22961e+01 -8.94263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42101e+04 -1.50688e+04 -1.23516e+05 3.03110e+04 -9.32052e+04 Temperature Pressure (bar) Constr. rmsd 2.96869e+02 8.40304e+00 1.87567e-04 DD step 193149999 load imb.: force 22.8% Step Time Lambda 193150000 3863000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92653e+03 1.18729e+04 2.23956e+01 6.83389e+01 -8.91712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41770e+04 -1.51542e+04 -1.23612e+05 3.05543e+04 -9.30580e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -2.75882e+01 2.01253e-04 DD step 193154999 load imb.: force 21.3% Step Time Lambda 193155000 3863100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04836e+03 1.18496e+04 2.36929e+01 4.83996e+01 -8.89166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40821e+04 -1.50462e+04 -1.23075e+05 3.08069e+04 -9.22681e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 1.04540e+02 2.03471e-04 DD step 193159999 load imb.: force 20.3% Step Time Lambda 193160000 3863200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97918e+03 1.16290e+04 2.37511e+01 6.02891e+01 -8.98836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32224e+04 -1.48219e+04 -1.23236e+05 3.10830e+04 -9.21525e+04 Temperature Pressure (bar) Constr. rmsd 3.04430e+02 -1.01761e+01 2.10679e-04 DD step 193164999 load imb.: force 22.8% Step Time Lambda 193165000 3863300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95237e+03 1.19828e+04 3.56430e+01 4.26410e+01 -8.88914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38308e+04 -1.49697e+04 -1.22678e+05 3.06360e+04 -9.20424e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -5.08565e+01 1.96540e-04 DD step 193169999 load imb.: force 22.5% Step Time Lambda 193170000 3863400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12224e+03 1.19488e+04 1.46000e+01 8.29223e+01 -8.97536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39637e+04 -1.51065e+04 -1.23655e+05 3.08711e+04 -9.27842e+04 Temperature Pressure (bar) Constr. rmsd 3.02355e+02 -8.83733e+01 1.91034e-04 DD step 193174999 load imb.: force 20.3% Step Time Lambda 193175000 3863500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03635e+03 1.19408e+04 2.47204e+01 6.42203e+01 -8.98131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41533e+04 -1.49666e+04 -1.23867e+05 3.13056e+04 -9.25614e+04 Temperature Pressure (bar) Constr. rmsd 3.06610e+02 7.05223e+01 1.95454e-04 DD step 193179999 load imb.: force 22.3% Step Time Lambda 193180000 3863600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15748e+03 1.20689e+04 2.05799e+01 8.12300e+01 -8.92572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46765e+04 -1.51956e+04 -1.23801e+05 3.04063e+04 -9.33948e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 2.84800e+01 1.90195e-04 DD step 193184999 load imb.: force 25.2% Step Time Lambda 193185000 3863700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91404e+03 1.18333e+04 1.15676e+01 4.77280e+01 -8.94348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36297e+04 -1.49890e+04 -1.23247e+05 3.08143e+04 -9.24326e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 7.09350e+01 1.95960e-04 DD step 193189999 load imb.: force 21.1% Step Time Lambda 193190000 3863800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10674e+03 1.18061e+04 1.61014e+01 5.27280e+01 -8.89811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42745e+04 -1.51029e+04 -1.23377e+05 3.05806e+04 -9.27962e+04 Temperature Pressure (bar) Constr. rmsd 2.99510e+02 7.34517e+00 1.91372e-04 DD step 193194999 load imb.: force 22.5% Step Time Lambda 193195000 3863900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83110e+03 1.18367e+04 1.88596e+01 5.82743e+01 -8.88907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37059e+04 -1.49142e+04 -1.22766e+05 3.03494e+04 -9.24166e+04 Temperature Pressure (bar) Constr. rmsd 2.97246e+02 4.48272e+01 1.99097e-04 DD step 193199999 load imb.: force 19.2% Step Time Lambda 193200000 3864000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08873e+03 1.20415e+04 1.34327e+01 4.90903e+01 -8.96142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42524e+04 -1.50729e+04 -1.23747e+05 3.08025e+04 -9.29443e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 3.30028e+01 2.01277e-04 DD step 193204999 load imb.: force 26.7% Step Time Lambda 193205000 3864100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76396e+03 1.17001e+04 1.80213e+01 5.27048e+01 -8.88084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36438e+04 -1.48072e+04 -1.22725e+05 3.06075e+04 -9.21171e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -6.77268e+01 1.91418e-04 DD step 193209999 load imb.: force 24.0% Step Time Lambda 193210000 3864200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04032e+03 1.18043e+04 7.08976e+00 5.17431e+01 -8.94831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37141e+04 -1.48747e+04 -1.23168e+05 3.04066e+04 -9.27619e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 2.36740e+01 1.93484e-04 DD step 193214999 load imb.: force 19.9% Step Time Lambda 193215000 3864300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15956e+03 1.21091e+04 2.55673e+01 6.89352e+01 -8.94463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42093e+04 -1.51818e+04 -1.23474e+05 3.02997e+04 -9.31746e+04 Temperature Pressure (bar) Constr. rmsd 2.96759e+02 -6.56392e+01 1.99302e-04 DD step 193219999 load imb.: force 22.9% Step Time Lambda 193220000 3864400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33862e+03 1.19624e+04 1.52183e+01 5.41894e+01 -8.90836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41757e+04 -1.52030e+04 -1.23092e+05 3.11263e+04 -9.19657e+04 Temperature Pressure (bar) Constr. rmsd 3.04854e+02 -2.73359e+01 1.88983e-04 DD step 193224999 load imb.: force 21.5% Step Time Lambda 193225000 3864500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23875e+03 1.19102e+04 1.33395e+01 7.51753e+01 -8.91738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43358e+04 -1.50935e+04 -1.23366e+05 3.05581e+04 -9.28076e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 6.45755e+00 1.87175e-04 DD step 193229999 load imb.: force 21.3% Step Time Lambda 193230000 3864600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86950e+03 1.17654e+04 2.01563e+01 5.15366e+01 -8.91378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37969e+04 -1.49884e+04 -1.23217e+05 3.11565e+04 -9.20600e+04 Temperature Pressure (bar) Constr. rmsd 3.05150e+02 3.37277e+01 1.96082e-04 DD step 193234999 load imb.: force 26.0% Step Time Lambda 193235000 3864700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76610e+03 1.19772e+04 2.32862e+01 6.64910e+01 -8.94552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44477e+04 -1.50183e+04 -1.24088e+05 3.12019e+04 -9.28862e+04 Temperature Pressure (bar) Constr. rmsd 3.05595e+02 2.73998e+01 1.98197e-04 DD step 193239999 load imb.: force 20.0% Step Time Lambda 193240000 3864800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95163e+03 1.18636e+04 2.15596e+01 6.26102e+01 -8.90741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39453e+04 -1.48781e+04 -1.22998e+05 3.07255e+04 -9.22726e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -1.24893e+01 1.98453e-04 DD step 193244999 load imb.: force 21.7% Step Time Lambda 193245000 3864900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94165e+03 1.19799e+04 2.34617e+01 4.94553e+01 -8.85344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39847e+04 -1.49670e+04 -1.22492e+05 3.08163e+04 -9.16753e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -5.05279e+01 1.98004e-04 DD step 193249999 load imb.: force 26.6% Step Time Lambda 193250000 3865000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06737e+03 1.18896e+04 1.49098e+01 6.40692e+01 -8.95385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39485e+04 -1.50558e+04 -1.23507e+05 3.05034e+04 -9.30036e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 4.76204e+01 1.93628e-04 DD step 193254999 load imb.: force 25.3% Step Time Lambda 193255000 3865100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04335e+03 1.19400e+04 2.56500e+01 5.25415e+01 -8.90389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36769e+04 -1.51384e+04 -1.22793e+05 3.10583e+04 -9.17343e+04 Temperature Pressure (bar) Constr. rmsd 3.04189e+02 -6.41114e+01 2.04758e-04 DD step 193259999 load imb.: force 21.6% Step Time Lambda 193260000 3865200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08804e+03 1.16383e+04 1.53154e+01 5.13495e+01 -8.98558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30886e+04 -1.48263e+04 -1.22978e+05 3.08872e+04 -9.20905e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 6.31046e+01 2.13297e-04 DD step 193264999 load imb.: force 20.9% Step Time Lambda 193265000 3865300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23826e+03 1.19636e+04 1.27870e+01 4.83342e+01 -8.90892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38627e+04 -1.50211e+04 -1.22710e+05 3.04066e+04 -9.23034e+04 Temperature Pressure (bar) Constr. rmsd 2.97805e+02 1.13543e+02 1.97760e-04 DD step 193269999 load imb.: force 22.1% Step Time Lambda 193270000 3865400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22347e+03 1.20207e+04 5.56860e+00 5.70435e+01 -8.92284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38812e+04 -1.50977e+04 -1.22900e+05 3.04948e+04 -9.24057e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 4.00553e+01 2.13411e-04 DD step 193274999 load imb.: force 21.5% Step Time Lambda 193275000 3865500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00661e+03 1.22061e+04 1.89966e+01 4.56678e+01 -8.87095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41371e+04 -1.50278e+04 -1.22597e+05 3.04612e+04 -9.21358e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 -9.02457e+01 1.95220e-04 DD step 193279999 load imb.: force 22.5% Step Time Lambda 193280000 3865600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90720e+03 1.20436e+04 1.74966e+01 6.21816e+01 -8.92450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40772e+04 -1.50839e+04 -1.23376e+05 3.06617e+04 -9.27139e+04 Temperature Pressure (bar) Constr. rmsd 3.00304e+02 -3.19017e+01 2.15256e-04 DD step 193284999 load imb.: force 19.7% Step Time Lambda 193285000 3865700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20574e+03 1.19021e+04 2.44670e+01 7.58478e+01 -8.97221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42468e+04 -1.50753e+04 -1.23836e+05 3.02580e+04 -9.35779e+04 Temperature Pressure (bar) Constr. rmsd 2.96350e+02 -8.61277e+01 1.84928e-04 DD step 193289999 load imb.: force 22.6% Step Time Lambda 193290000 3865800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03096e+03 1.20734e+04 1.50113e+01 4.27267e+01 -8.91951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43152e+04 -1.50199e+04 -1.23368e+05 3.04574e+04 -9.29107e+04 Temperature Pressure (bar) Constr. rmsd 2.98303e+02 4.85066e+01 1.99433e-04 DD step 193294999 load imb.: force 22.2% Step Time Lambda 193295000 3865900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99849e+03 1.19702e+04 2.83637e+01 4.50924e+01 -8.93056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38159e+04 -1.50499e+04 -1.23129e+05 3.02298e+04 -9.28994e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 -2.86368e+01 1.97186e-04 DD step 193299999 load imb.: force 22.5% Step Time Lambda 193300000 3866000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84192e+03 1.18533e+04 2.27888e+01 3.97162e+01 -8.90408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35007e+04 -1.49397e+04 -1.22723e+05 3.06817e+04 -9.20418e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 -4.61619e+01 1.97902e-04 DD step 193304999 load imb.: force 20.7% Step Time Lambda 193305000 3866100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17549e+03 1.20356e+04 6.73059e+00 6.29826e+01 -8.92466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39312e+04 -1.50643e+04 -1.22961e+05 3.06713e+04 -9.22900e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 -3.71383e+01 1.95279e-04 DD step 193309999 load imb.: force 23.0% Step Time Lambda 193310000 3866200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14530e+03 1.21167e+04 1.36371e+01 6.52389e+01 -8.93734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39909e+04 -1.50410e+04 -1.23064e+05 3.09386e+04 -9.21258e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -1.69030e+01 2.09443e-04 DD step 193314999 load imb.: force 22.1% Step Time Lambda 193315000 3866300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94695e+03 1.17815e+04 1.30227e+01 7.06395e+01 -8.93208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43050e+04 -1.49506e+04 -1.23764e+05 3.04614e+04 -9.33028e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 -5.43913e+01 2.02478e-04 DD step 193319999 load imb.: force 21.2% Step Time Lambda 193320000 3866400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12394e+03 1.19092e+04 1.77805e+01 4.68169e+01 -8.96071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40929e+04 -1.51725e+04 -1.23775e+05 3.08124e+04 -9.29624e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 -8.20669e-03 1.93130e-04 DD step 193324999 load imb.: force 22.4% Step Time Lambda 193325000 3866500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97776e+03 1.19535e+04 1.15383e+01 4.76829e+01 -8.92367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38436e+04 -1.49053e+04 -1.22995e+05 3.08696e+04 -9.21255e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 -7.40700e+00 1.98043e-04 DD step 193329999 load imb.: force 23.9% Step Time Lambda 193330000 3866600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96148e+03 1.19542e+04 1.92535e+01 6.09222e+01 -8.93362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42294e+04 -1.50624e+04 -1.23632e+05 3.08256e+04 -9.28065e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 -4.65465e+01 2.06451e-04 DD step 193334999 load imb.: force 20.6% Step Time Lambda 193335000 3866700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01164e+03 1.18633e+04 1.02970e+01 6.58325e+01 -8.91173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31657e+04 -1.50567e+04 -1.22389e+05 3.05432e+04 -9.18455e+04 Temperature Pressure (bar) Constr. rmsd 2.99143e+02 -9.69657e+01 1.93339e-04 DD step 193339999 load imb.: force 21.5% Step Time Lambda 193340000 3866800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83646e+03 1.20300e+04 2.11310e+01 5.30345e+01 -8.84100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35868e+04 -1.49643e+04 -1.22020e+05 3.09298e+04 -9.10907e+04 Temperature Pressure (bar) Constr. rmsd 3.02930e+02 -1.05846e+01 1.98888e-04 DD step 193344999 load imb.: force 23.9% Step Time Lambda 193345000 3866900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88018e+03 1.18781e+04 1.36703e+01 6.06125e+01 -8.97095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38122e+04 -1.49468e+04 -1.23636e+05 3.06386e+04 -9.29974e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 8.47948e+00 2.05268e-04 DD step 193349999 load imb.: force 23.9% Step Time Lambda 193350000 3867000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04258e+03 1.18632e+04 2.87644e+01 4.98840e+01 -8.89889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41567e+04 -1.50500e+04 -1.23211e+05 3.05918e+04 -9.26193e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 -6.41235e+01 1.92374e-04 DD step 193354999 load imb.: force 21.2% Step Time Lambda 193355000 3867100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06788e+03 1.20224e+04 1.85897e+01 6.89986e+01 -8.91988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40859e+04 -1.51282e+04 -1.23235e+05 3.06128e+04 -9.26223e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 -1.12140e+02 1.96474e-04 DD step 193359999 load imb.: force 20.0% Step Time Lambda 193360000 3867200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09360e+03 1.19486e+04 4.69981e+00 6.29901e+01 -8.91210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37734e+04 -1.51045e+04 -1.22889e+05 3.04502e+04 -9.24389e+04 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 -1.20057e+01 1.91353e-04 DD step 193364999 load imb.: force 24.9% Step Time Lambda 193365000 3867300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94359e+03 1.21115e+04 2.71881e+01 6.80154e+01 -8.93832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.50645e+04 -1.23939e+05 3.05211e+04 -9.34182e+04 Temperature Pressure (bar) Constr. rmsd 2.98927e+02 1.00197e+02 1.89053e-04 DD step 193369999 load imb.: force 22.9% Step Time Lambda 193370000 3867400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24456e+03 1.18020e+04 9.75374e+00 5.15799e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31678e+04 -1.51331e+04 -1.22540e+05 3.01841e+04 -9.23557e+04 Temperature Pressure (bar) Constr. rmsd 2.95626e+02 -9.04035e+00 1.91835e-04 DD step 193374999 load imb.: force 21.7% Step Time Lambda 193375000 3867500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98004e+03 1.18681e+04 1.02305e+01 5.67639e+01 -8.96336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40795e+04 -1.49130e+04 -1.23711e+05 3.05293e+04 -9.31816e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 4.87189e+01 1.97748e-04 DD step 193379999 load imb.: force 24.3% Step Time Lambda 193380000 3867600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04421e+03 1.17220e+04 2.64969e+01 5.47212e+01 -8.90388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36472e+04 -1.49411e+04 -1.22780e+05 3.07975e+04 -9.19822e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 -1.95832e+01 1.83848e-04 DD step 193384999 load imb.: force 24.7% Step Time Lambda 193385000 3867700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17740e+03 1.19910e+04 1.93062e+01 6.35003e+01 -8.95485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40198e+04 -1.51082e+04 -1.23425e+05 3.04482e+04 -9.29770e+04 Temperature Pressure (bar) Constr. rmsd 2.98213e+02 6.98287e+00 1.98414e-04 DD step 193389999 load imb.: force 23.7% Step Time Lambda 193390000 3867800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96754e+03 1.18609e+04 1.64152e+01 8.44858e+01 -8.88654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38298e+04 -1.50662e+04 -1.22832e+05 3.06802e+04 -9.21518e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 -3.20690e+01 1.97152e-04 DD step 193394999 load imb.: force 20.7% Step Time Lambda 193395000 3867900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99904e+03 1.19144e+04 1.04163e+01 6.47640e+01 -8.91581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36205e+04 -1.48710e+04 -1.22661e+05 3.06865e+04 -9.19745e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 -2.34186e+01 1.98345e-04 DD step 193399999 load imb.: force 23.0% Step Time Lambda 193400000 3868000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98015e+03 1.20436e+04 9.55745e+00 5.84546e+01 -8.87903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41350e+04 -1.50717e+04 -1.22905e+05 3.05778e+04 -9.23275e+04 Temperature Pressure (bar) Constr. rmsd 2.99482e+02 -1.46956e+01 1.83142e-04 DD step 193404999 load imb.: force 23.6% Step Time Lambda 193405000 3868100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09307e+03 1.18103e+04 1.60503e+01 5.79385e+01 -8.89566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37168e+04 -1.50167e+04 -1.22713e+05 3.06368e+04 -9.20758e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -7.11829e+01 1.97200e-04 DD step 193409999 load imb.: force 26.2% Step Time Lambda 193410000 3868200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05565e+03 1.19778e+04 2.18581e+01 5.41137e+01 -8.91751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36288e+04 -1.50376e+04 -1.22732e+05 3.09566e+04 -9.17756e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 -4.08974e+01 2.11751e-04 DD step 193414999 load imb.: force 23.3% Step Time Lambda 193415000 3868300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14091e+03 1.19926e+04 1.65763e+01 6.04232e+01 -8.84436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42617e+04 -1.50196e+04 -1.22514e+05 3.05438e+04 -9.19706e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 7.61407e+01 2.01544e-04 DD step 193419999 load imb.: force 22.1% Step Time Lambda 193420000 3868400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01664e+03 1.20318e+04 1.02180e+01 1.22656e+02 -8.93257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36218e+04 -1.50106e+04 -1.22777e+05 3.01446e+04 -9.26321e+04 Temperature Pressure (bar) Constr. rmsd 2.95240e+02 -1.22286e+01 1.90872e-04 DD step 193424999 load imb.: force 23.6% Step Time Lambda 193425000 3868500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74445e+03 1.16705e+04 4.85234e+01 6.54150e+01 -8.81783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36590e+04 -1.48441e+04 -1.22152e+05 3.06576e+04 -9.14949e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 1.13647e+02 1.99730e-04 DD step 193429999 load imb.: force 21.9% Step Time Lambda 193430000 3868600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02538e+03 1.21448e+04 1.40124e+01 6.60097e+01 -8.92609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.50921e+04 -1.23572e+05 3.05219e+04 -9.30502e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 -3.78530e+01 2.00959e-04 DD step 193434999 load imb.: force 21.1% Step Time Lambda 193435000 3868700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27760e+03 1.18923e+04 1.33725e+01 5.73773e+01 -8.97691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36035e+04 -1.51011e+04 -1.23233e+05 3.04828e+04 -9.27503e+04 Temperature Pressure (bar) Constr. rmsd 2.98552e+02 1.62429e+01 1.96768e-04 DD step 193439999 load imb.: force 22.6% Step Time Lambda 193440000 3868800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90670e+03 1.19503e+04 1.58601e+01 7.34262e+01 -8.92707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35880e+04 -1.50504e+04 -1.22963e+05 3.05680e+04 -9.23948e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 -6.69970e+01 1.94385e-04 DD step 193444999 load imb.: force 22.7% Step Time Lambda 193445000 3868900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06245e+03 1.19497e+04 1.10717e+01 7.37840e+01 -8.92976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42383e+04 -1.49960e+04 -1.23435e+05 3.10082e+04 -9.24267e+04 Temperature Pressure (bar) Constr. rmsd 3.03698e+02 3.65998e+01 2.02360e-04 DD step 193449999 load imb.: force 22.8% Step Time Lambda 193450000 3869000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08758e+03 1.19584e+04 6.59164e+00 6.56301e+01 -8.91208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40202e+04 -1.49060e+04 -1.22929e+05 3.12211e+04 -9.17077e+04 Temperature Pressure (bar) Constr. rmsd 3.05783e+02 4.57516e+01 2.02697e-04 DD step 193454999 load imb.: force 23.7% Step Time Lambda 193455000 3869100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93615e+03 1.20473e+04 1.16493e+01 6.69449e+01 -8.94940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37561e+04 -1.49996e+04 -1.23188e+05 3.05916e+04 -9.25959e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 -8.58510e+00 1.93838e-04 DD step 193459999 load imb.: force 21.0% Step Time Lambda 193460000 3869200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94471e+03 1.20413e+04 2.28941e+01 5.85077e+01 -8.90787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45427e+04 -1.51711e+04 -1.23725e+05 3.09189e+04 -9.28062e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 -2.60607e+01 2.04229e-04 Writing checkpoint, step 193460125 at Wed Apr 8 03:52:38 2015 DD step 193464999 load imb.: force 20.8% Step Time Lambda 193465000 3869300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97202e+03 1.18964e+04 1.45511e+01 4.32140e+01 -8.90962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36974e+04 -1.49470e+04 -1.22814e+05 3.03488e+04 -9.24656e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 -2.43475e+01 1.92301e-04 DD step 193469999 load imb.: force 21.9% Step Time Lambda 193470000 3869400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03989e+03 1.19399e+04 1.76147e+01 5.19987e+01 -8.90705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37206e+04 -1.50942e+04 -1.22836e+05 2.99722e+04 -9.28637e+04 Temperature Pressure (bar) Constr. rmsd 2.93551e+02 -1.11670e+02 1.83580e-04 DD step 193474999 load imb.: force 24.7% Step Time Lambda 193475000 3869500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35968e+03 1.19680e+04 1.74726e+01 7.48236e+01 -8.95623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38937e+04 -1.50357e+04 -1.23072e+05 3.09921e+04 -9.20796e+04 Temperature Pressure (bar) Constr. rmsd 3.03540e+02 -2.47299e+01 1.99299e-04 DD step 193479999 load imb.: force 25.4% Step Time Lambda 193480000 3869600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07100e+03 1.20736e+04 1.77002e+01 5.64338e+01 -8.87432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43570e+04 -1.51549e+04 -1.23036e+05 3.06661e+04 -9.23703e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 3.86515e+01 1.94493e-04 DD step 193484999 load imb.: force 21.6% Step Time Lambda 193485000 3869700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06978e+03 1.19408e+04 1.28273e+01 6.05746e+01 -8.96351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38401e+04 -1.48434e+04 -1.23235e+05 3.04316e+04 -9.28030e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -4.69281e+01 1.97988e-04 DD step 193489999 load imb.: force 19.6% Step Time Lambda 193490000 3869800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86834e+03 1.20385e+04 6.96574e+00 7.47752e+01 -8.88806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38734e+04 -1.48986e+04 -1.22664e+05 3.04596e+04 -9.22044e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 6.49479e+01 1.92747e-04 DD step 193494999 load imb.: force 21.8% Step Time Lambda 193495000 3869900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08888e+03 1.20299e+04 2.03566e+01 4.85009e+01 -8.90249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45673e+04 -1.51261e+04 -1.23531e+05 3.07747e+04 -9.27560e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 4.19663e+01 2.15435e-04 DD step 193499999 load imb.: force 21.0% Step Time Lambda 193500000 3870000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09467e+03 1.18682e+04 2.43823e+01 7.17083e+01 -8.90188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45785e+04 -1.50919e+04 -1.23630e+05 3.07390e+04 -9.28913e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 9.61707e+01 1.92474e-04 DD step 193504999 load imb.: force 23.2% Step Time Lambda 193505000 3870100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15833e+03 1.19839e+04 1.02387e+01 4.95826e+01 -8.93994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44207e+04 -1.49891e+04 -1.23607e+05 3.03130e+04 -9.32941e+04 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 2.15557e+01 1.90539e-04 DD step 193509999 load imb.: force 18.8% Step Time Lambda 193510000 3870200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12544e+03 1.19921e+04 2.68791e+01 5.72616e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45630e+04 -1.51318e+04 -1.23635e+05 3.11107e+04 -9.25245e+04 Temperature Pressure (bar) Constr. rmsd 3.04702e+02 7.89475e+00 2.01619e-04 DD step 193514999 load imb.: force 23.1% Step Time Lambda 193515000 3870300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01000e+03 1.16158e+04 1.92597e+01 6.63677e+01 -8.93983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33047e+04 -1.48619e+04 -1.22854e+05 3.09876e+04 -9.18660e+04 Temperature Pressure (bar) Constr. rmsd 3.03496e+02 -2.90380e+00 1.96886e-04 DD step 193519999 load imb.: force 24.7% Step Time Lambda 193520000 3870400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92438e+03 1.18740e+04 1.61367e+01 6.00905e+01 -8.87609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38686e+04 -1.50627e+04 -1.22818e+05 3.12557e+04 -9.15619e+04 Temperature Pressure (bar) Constr. rmsd 3.06122e+02 6.40803e+01 2.00910e-04 DD step 193524999 load imb.: force 21.6% Step Time Lambda 193525000 3870500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31801e+03 1.19686e+04 8.52478e+00 7.25986e+01 -8.93856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37825e+04 -1.52513e+04 -1.23052e+05 3.07376e+04 -9.23141e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 9.05004e+00 1.88938e-04 DD step 193529999 load imb.: force 22.5% Step Time Lambda 193530000 3870600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83150e+03 1.20263e+04 1.68238e+01 4.36645e+01 -8.97246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37178e+04 -1.48577e+04 -1.23382e+05 3.09770e+04 -9.24048e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 8.96552e+01 2.00409e-04 DD step 193534999 load imb.: force 22.3% Step Time Lambda 193535000 3870700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94092e+03 1.17649e+04 1.32568e+01 5.08979e+01 -8.93280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40023e+04 -1.47545e+04 -1.23315e+05 3.07431e+04 -9.25717e+04 Temperature Pressure (bar) Constr. rmsd 3.01102e+02 3.56827e+01 1.82587e-04 DD step 193539999 load imb.: force 23.3% Step Time Lambda 193540000 3870800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99170e+03 1.19361e+04 1.13013e+01 5.60192e+01 -8.87164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42258e+04 -1.50367e+04 -1.22984e+05 3.07419e+04 -9.22419e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 5.70358e+01 2.01638e-04 DD step 193544999 load imb.: force 23.5% Step Time Lambda 193545000 3870900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81848e+03 1.17229e+04 1.41550e+01 6.67345e+01 -8.94929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38208e+04 -1.49942e+04 -1.23686e+05 3.03441e+04 -9.33415e+04 Temperature Pressure (bar) Constr. rmsd 2.97193e+02 -2.30619e+01 1.85591e-04 DD step 193549999 load imb.: force 23.7% Step Time Lambda 193550000 3871000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98681e+03 1.19331e+04 1.93404e+01 5.48632e+01 -8.91686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40221e+04 -1.49685e+04 -1.23165e+05 3.12172e+04 -9.19478e+04 Temperature Pressure (bar) Constr. rmsd 3.05744e+02 -2.63245e+01 2.03150e-04 DD step 193554999 load imb.: force 25.8% Step Time Lambda 193555000 3871100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07587e+03 1.18371e+04 2.05891e+01 7.57384e+01 -8.94051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40433e+04 -1.49811e+04 -1.23420e+05 3.13507e+04 -9.20696e+04 Temperature Pressure (bar) Constr. rmsd 3.07052e+02 4.76128e+01 2.15061e-04 DD step 193559999 load imb.: force 23.0% Step Time Lambda 193560000 3871200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92114e+03 1.18630e+04 1.44865e+01 1.07893e+02 -8.94684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32030e+04 -1.49708e+04 -1.22736e+05 3.04821e+04 -9.22535e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -8.25397e+01 1.90902e-04 DD step 193564999 load imb.: force 21.8% Step Time Lambda 193565000 3871300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01471e+03 1.20341e+04 1.23019e+01 5.09436e+01 -8.94597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42307e+04 -1.50425e+04 -1.23621e+05 3.06816e+04 -9.29393e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 -6.89347e+01 1.97769e-04 DD step 193569999 load imb.: force 23.4% Step Time Lambda 193570000 3871400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90041e+03 1.19826e+04 1.60985e+01 4.79043e+01 -8.90482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43512e+04 -1.49581e+04 -1.23410e+05 3.07329e+04 -9.26775e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 -1.66337e+01 1.99510e-04 DD step 193574999 load imb.: force 20.2% Step Time Lambda 193575000 3871500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99009e+03 1.20282e+04 8.44175e+00 3.65424e+01 -8.98571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.50351e+04 -1.24083e+05 3.04507e+04 -9.36326e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 8.43940e+01 1.96270e-04 DD step 193579999 load imb.: force 22.7% Step Time Lambda 193580000 3871600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02417e+03 1.16669e+04 1.33483e+01 6.08698e+01 -8.93490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40078e+04 -1.50138e+04 -1.23605e+05 3.06000e+04 -9.30053e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 4.01494e+01 1.84942e-04 DD step 193584999 load imb.: force 24.7% Step Time Lambda 193585000 3871700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11693e+03 1.18975e+04 1.74618e+01 6.10674e+01 -8.99034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39611e+04 -1.50199e+04 -1.23791e+05 3.05702e+04 -9.32212e+04 Temperature Pressure (bar) Constr. rmsd 2.99408e+02 -8.99515e+01 1.96542e-04 DD step 193589999 load imb.: force 20.1% Step Time Lambda 193590000 3871800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99883e+03 1.20372e+04 1.53712e+01 5.92593e+01 -8.96306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42332e+04 -1.51711e+04 -1.23924e+05 3.05430e+04 -9.33812e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 -2.44665e+01 1.98202e-04 DD step 193594999 load imb.: force 22.4% Step Time Lambda 193595000 3871900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00515e+03 1.17215e+04 1.66635e+01 6.42651e+01 -8.91485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40294e+04 -1.49256e+04 -1.23296e+05 3.05961e+04 -9.26998e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 2.44074e+01 2.02868e-04 DD step 193599999 load imb.: force 23.2% Step Time Lambda 193600000 3872000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10196e+03 1.17172e+04 1.62177e+01 5.72259e+01 -8.95499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35274e+04 -1.50644e+04 -1.23249e+05 3.06925e+04 -9.25566e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 -8.40907e+01 1.98856e-04 DD step 193604999 load imb.: force 21.7% Step Time Lambda 193605000 3872100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05246e+03 1.18379e+04 2.67091e+01 6.14138e+01 -8.93763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39637e+04 -1.50275e+04 -1.23389e+05 3.07297e+04 -9.26592e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -3.61120e+01 1.95831e-04 DD step 193609999 load imb.: force 20.7% Step Time Lambda 193610000 3872200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08661e+03 1.19696e+04 7.33670e+00 4.71997e+01 -8.94836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39207e+04 -1.51686e+04 -1.23462e+05 3.06977e+04 -9.27645e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 1.25901e+01 1.99989e-04 DD step 193614999 load imb.: force 22.3% Step Time Lambda 193615000 3872300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03326e+03 1.18917e+04 3.95446e+01 6.70713e+01 -8.91785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38360e+04 -1.50451e+04 -1.23028e+05 3.08428e+04 -9.21851e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 4.18969e+00 1.94830e-04 DD step 193619999 load imb.: force 22.1% Step Time Lambda 193620000 3872400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12815e+03 1.19353e+04 1.59244e+01 4.61097e+01 -8.91851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40365e+04 -1.51759e+04 -1.23272e+05 3.08310e+04 -9.24411e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 7.97829e+01 2.05496e-04 DD step 193624999 load imb.: force 22.0% Step Time Lambda 193625000 3872500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89911e+03 1.16692e+04 2.91853e+01 5.48165e+01 -8.94253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34153e+04 -1.49579e+04 -1.23146e+05 3.04261e+04 -9.27201e+04 Temperature Pressure (bar) Constr. rmsd 2.97996e+02 -3.10272e+01 1.97274e-04 DD step 193629999 load imb.: force 20.7% Step Time Lambda 193630000 3872600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15728e+03 1.19292e+04 1.14506e+01 6.17523e+01 -8.93294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40637e+04 -1.51304e+04 -1.23364e+05 3.06745e+04 -9.26892e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 -7.08568e+01 2.06373e-04 DD step 193634999 load imb.: force 25.7% Step Time Lambda 193635000 3872700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15162e+03 1.17616e+04 1.02259e+01 7.08477e+01 -8.87641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39928e+04 -1.49322e+04 -1.22695e+05 3.09739e+04 -9.17209e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 2.75831e+01 2.02896e-04 DD step 193639999 load imb.: force 24.4% Step Time Lambda 193640000 3872800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11780e+03 1.19335e+04 2.15171e+01 6.17185e+01 -8.97739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36971e+04 -1.50537e+04 -1.23390e+05 3.08509e+04 -9.25392e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -2.06911e+01 1.97295e-04 DD step 193644999 load imb.: force 21.5% Step Time Lambda 193645000 3872900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04888e+03 1.18565e+04 1.54434e+01 4.91423e+01 -8.94110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.50144e+04 -1.23710e+05 3.06493e+04 -9.30606e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 1.19052e+02 1.99779e-04 DD step 193649999 load imb.: force 20.6% Step Time Lambda 193650000 3873000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15172e+03 1.18214e+04 1.74627e+01 6.67881e+01 -8.89443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36332e+04 -1.49915e+04 -1.22512e+05 3.08266e+04 -9.16851e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 1.69305e+01 1.94378e-04 DD step 193654999 load imb.: force 23.3% Step Time Lambda 193655000 3873100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02239e+03 1.18850e+04 2.25516e+01 5.86314e+01 -8.93659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33852e+04 -1.50324e+04 -1.22795e+05 3.10057e+04 -9.17892e+04 Temperature Pressure (bar) Constr. rmsd 3.03673e+02 -6.54661e+01 2.04244e-04 DD step 193659999 load imb.: force 21.4% Step Time Lambda 193660000 3873200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96182e+03 1.16667e+04 1.48962e+01 7.67066e+01 -8.91853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36738e+04 -1.48841e+04 -1.23023e+05 3.06661e+04 -9.23570e+04 Temperature Pressure (bar) Constr. rmsd 3.00347e+02 -7.44063e+01 1.87413e-04 DD step 193664999 load imb.: force 22.1% Step Time Lambda 193665000 3873300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98835e+03 1.18469e+04 2.14159e+01 7.12309e+01 -8.94060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37743e+04 -1.50234e+04 -1.23276e+05 3.10006e+04 -9.22752e+04 Temperature Pressure (bar) Constr. rmsd 3.03623e+02 2.11939e+00 2.05956e-04 DD step 193669999 load imb.: force 21.7% Step Time Lambda 193670000 3873400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01944e+03 1.20304e+04 1.76928e+01 6.72641e+01 -8.89012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43093e+04 -1.50862e+04 -1.23162e+05 3.10542e+04 -9.21077e+04 Temperature Pressure (bar) Constr. rmsd 3.04148e+02 2.74030e+01 2.00767e-04 DD step 193674999 load imb.: force 23.0% Step Time Lambda 193675000 3873500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93560e+03 1.19573e+04 1.63440e+01 5.85663e+01 -8.90773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40337e+04 -1.49967e+04 -1.23140e+05 3.03786e+04 -9.27612e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -6.00010e+00 1.98875e-04 DD step 193679999 load imb.: force 20.4% Step Time Lambda 193680000 3873600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09284e+03 1.16239e+04 2.85751e+01 8.37603e+01 -8.88024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39610e+04 -1.49065e+04 -1.22841e+05 3.06504e+04 -9.21904e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 1.62708e+01 1.98815e-04 DD step 193684999 load imb.: force 21.4% Step Time Lambda 193685000 3873700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15825e+03 1.19626e+04 1.70536e+01 7.18492e+01 -8.91296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45900e+04 -1.50266e+04 -1.23536e+05 3.08454e+04 -9.26911e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 1.76811e+01 2.04411e-04 DD step 193689999 load imb.: force 19.2% Step Time Lambda 193690000 3873800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90230e+03 1.17988e+04 1.93136e+01 6.76153e+01 -8.91297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40766e+04 -1.48594e+04 -1.23278e+05 3.09047e+04 -9.23730e+04 Temperature Pressure (bar) Constr. rmsd 3.02684e+02 1.71823e+01 2.05530e-04 DD step 193694999 load imb.: force 22.2% Step Time Lambda 193695000 3873900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93050e+03 1.17065e+04 1.64410e+01 4.84660e+01 -8.94594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32896e+04 -1.49632e+04 -1.23010e+05 3.04530e+04 -9.25573e+04 Temperature Pressure (bar) Constr. rmsd 2.98260e+02 -1.11844e+02 1.86545e-04 DD step 193699999 load imb.: force 25.4% Step Time Lambda 193700000 3874000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14148e+03 1.20064e+04 1.64180e+01 7.48444e+01 -8.88671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43801e+04 -1.51348e+04 -1.23143e+05 3.03591e+04 -9.27839e+04 Temperature Pressure (bar) Constr. rmsd 2.97340e+02 1.02098e+01 1.88192e-04 DD step 193704999 load imb.: force 21.1% Step Time Lambda 193705000 3874100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89145e+03 1.20096e+04 2.15175e+01 6.48521e+01 -8.92898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41755e+04 -1.49631e+04 -1.23441e+05 3.06511e+04 -9.27900e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 2.45897e+01 2.04817e-04 DD step 193709999 load imb.: force 24.1% Step Time Lambda 193710000 3874200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94336e+03 1.18667e+04 1.86692e+01 6.72827e+01 -8.93094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36941e+04 -1.49447e+04 -1.23052e+05 3.06979e+04 -9.23543e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -1.16925e+01 1.99248e-04 DD step 193714999 load imb.: force 25.6% Step Time Lambda 193715000 3874300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16434e+03 1.19750e+04 2.38377e+01 6.74892e+01 -9.00450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35368e+04 -1.48166e+04 -1.23168e+05 3.04871e+04 -9.26807e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 -5.96164e+01 1.94756e-04 DD step 193719999 load imb.: force 21.3% Step Time Lambda 193720000 3874400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89314e+03 1.17799e+04 1.57586e+01 5.58739e+01 -8.92818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36921e+04 -1.48829e+04 -1.23112e+05 3.04221e+04 -9.26900e+04 Temperature Pressure (bar) Constr. rmsd 2.97958e+02 -6.53166e+01 1.96166e-04 DD step 193724999 load imb.: force 20.4% Step Time Lambda 193725000 3874500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13473e+03 1.19517e+04 1.28445e+01 6.36388e+01 -8.91143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39815e+04 -1.50034e+04 -1.22936e+05 3.08057e+04 -9.21307e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 4.32493e+01 1.97201e-04 DD step 193729999 load imb.: force 24.4% Step Time Lambda 193730000 3874600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03826e+03 1.18847e+04 2.62779e+01 5.50722e+01 -8.91710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40208e+04 -1.50313e+04 -1.23219e+05 3.03758e+04 -9.28430e+04 Temperature Pressure (bar) Constr. rmsd 2.97504e+02 2.31827e+01 1.92127e-04 DD step 193734999 load imb.: force 22.2% Step Time Lambda 193735000 3874700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92928e+03 1.19739e+04 1.02191e+01 7.68971e+01 -8.90375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39798e+04 -1.49925e+04 -1.23019e+05 3.07227e+04 -9.22968e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -5.86740e+01 1.92315e-04 DD step 193739999 load imb.: force 21.6% Step Time Lambda 193740000 3874800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09394e+03 1.21200e+04 2.36381e+01 3.85517e+01 -8.94182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44266e+04 -1.51115e+04 -1.23680e+05 3.04602e+04 -9.32200e+04 Temperature Pressure (bar) Constr. rmsd 2.98331e+02 4.75150e+01 1.91576e-04 DD step 193744999 load imb.: force 23.5% Step Time Lambda 193745000 3874900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23568e+03 1.18810e+04 2.01568e+01 5.66242e+01 -8.88215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44756e+04 -1.50714e+04 -1.23175e+05 3.06823e+04 -9.24927e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 3.57801e+01 1.91897e-04 DD step 193749999 load imb.: force 20.3% Step Time Lambda 193750000 3875000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95731e+03 1.18268e+04 1.31491e+01 5.49738e+01 -8.93183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37225e+04 -1.49550e+04 -1.23144e+05 3.06185e+04 -9.25250e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 -5.13933e-01 2.02722e-04 DD step 193754999 load imb.: force 23.6% Step Time Lambda 193755000 3875100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02466e+03 1.19487e+04 1.81401e+01 4.50970e+01 -8.94418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39641e+04 -1.50241e+04 -1.23393e+05 3.04385e+04 -9.29549e+04 Temperature Pressure (bar) Constr. rmsd 2.98118e+02 -5.83779e+01 1.95439e-04 DD step 193759999 load imb.: force 23.3% Step Time Lambda 193760000 3875200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22953e+03 1.18145e+04 3.51684e+01 4.99305e+01 -8.98309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37166e+04 -1.49921e+04 -1.23411e+05 3.07654e+04 -9.26451e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -3.73409e+01 2.05546e-04 DD step 193764999 load imb.: force 22.4% Step Time Lambda 193765000 3875300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13027e+03 1.15681e+04 1.58434e+01 6.13822e+01 -8.91199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35354e+04 -1.48833e+04 -1.22763e+05 3.09072e+04 -9.18558e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 6.83377e+01 1.98517e-04 DD step 193769999 load imb.: force 25.1% Step Time Lambda 193770000 3875400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00610e+03 1.19163e+04 1.52612e+01 6.54473e+01 -8.92239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45052e+04 -1.51071e+04 -1.23833e+05 3.08042e+04 -9.30289e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 4.18481e+01 2.02877e-04 DD step 193774999 load imb.: force 21.6% Step Time Lambda 193775000 3875500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06355e+03 1.19877e+04 1.57745e+01 4.91814e+01 -8.92390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45099e+04 -1.50586e+04 -1.23691e+05 3.05712e+04 -9.31201e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 -2.39636e+01 1.99340e-04 DD step 193779999 load imb.: force 20.0% Step Time Lambda 193780000 3875600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00867e+03 1.20297e+04 1.67220e+01 5.35126e+01 -8.92746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40328e+04 -1.51157e+04 -1.23314e+05 3.01641e+04 -9.31502e+04 Temperature Pressure (bar) Constr. rmsd 2.95431e+02 -9.04720e+01 1.90236e-04 DD step 193784999 load imb.: force 22.5% Step Time Lambda 193785000 3875700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20131e+03 1.18944e+04 9.28978e+00 4.73606e+01 -8.91265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43536e+04 -1.49830e+04 -1.23311e+05 3.05366e+04 -9.27741e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 8.03142e+01 1.96290e-04 DD step 193789999 load imb.: force 22.4% Step Time Lambda 193790000 3875800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25812e+03 1.18785e+04 1.94936e+01 6.45127e+01 -8.97663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37246e+04 -1.51048e+04 -1.23375e+05 3.04789e+04 -9.28962e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 -9.62202e+01 1.90362e-04 DD step 193794999 load imb.: force 19.9% Step Time Lambda 193795000 3875900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09365e+03 1.19652e+04 2.46619e+01 6.23015e+01 -8.93324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38146e+04 -1.50511e+04 -1.23052e+05 3.06351e+04 -9.24172e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 3.09505e+01 1.96786e-04 DD step 193799999 load imb.: force 22.8% Step Time Lambda 193800000 3876000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09130e+03 1.17454e+04 1.72894e+01 4.67454e+01 -8.89471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44079e+04 -1.49025e+04 -1.23357e+05 3.06606e+04 -9.26961e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 4.95306e+01 2.01248e-04 DD step 193804999 load imb.: force 22.3% Step Time Lambda 193805000 3876100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08172e+03 1.20271e+04 1.48496e+01 7.60194e+01 -8.95980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35330e+04 -1.50317e+04 -1.22963e+05 3.03581e+04 -9.26048e+04 Temperature Pressure (bar) Constr. rmsd 2.97331e+02 3.33013e+01 1.90437e-04 DD step 193809999 load imb.: force 19.8% Step Time Lambda 193810000 3876200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94037e+03 1.19443e+04 8.90896e+00 5.32629e+01 -8.94511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37864e+04 -1.50040e+04 -1.23295e+05 3.04305e+04 -9.28641e+04 Temperature Pressure (bar) Constr. rmsd 2.98040e+02 6.54432e+01 1.95081e-04 DD step 193814999 load imb.: force 22.4% Step Time Lambda 193815000 3876300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03631e+03 1.18214e+04 2.53591e+01 6.94886e+01 -8.92868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40729e+04 -1.49385e+04 -1.23346e+05 3.03674e+04 -9.29783e+04 Temperature Pressure (bar) Constr. rmsd 2.97421e+02 -2.19738e+01 1.89080e-04 DD step 193819999 load imb.: force 23.8% Step Time Lambda 193820000 3876400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01075e+03 1.16695e+04 1.37344e+01 3.88686e+01 -8.93185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33920e+04 -1.49044e+04 -1.22882e+05 3.03541e+04 -9.25279e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 3.17387e+01 1.96153e-04 DD step 193824999 load imb.: force 21.9% Step Time Lambda 193825000 3876500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07273e+03 1.16925e+04 1.56024e+01 6.71097e+01 -8.93523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.49515e+04 -1.23398e+05 3.06760e+04 -9.27222e+04 Temperature Pressure (bar) Constr. rmsd 3.00445e+02 -2.10921e+01 2.09286e-04 DD step 193829999 load imb.: force 23.8% Step Time Lambda 193830000 3876600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04459e+03 1.18666e+04 2.52842e+01 5.92853e+01 -8.94168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37910e+04 -1.49420e+04 -1.23154e+05 3.05490e+04 -9.26050e+04 Temperature Pressure (bar) Constr. rmsd 2.99200e+02 4.80815e+01 2.01117e-04 DD step 193834999 load imb.: force 23.6% Step Time Lambda 193835000 3876700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01733e+03 1.19457e+04 1.20844e+01 5.05985e+01 -8.87734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46096e+04 -1.49680e+04 -1.23325e+05 3.10608e+04 -9.22644e+04 Temperature Pressure (bar) Constr. rmsd 3.04212e+02 -4.19054e+01 1.97238e-04 DD step 193839999 load imb.: force 23.7% Step Time Lambda 193840000 3876800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99797e+03 1.16878e+04 2.01332e+01 8.74217e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35191e+04 -1.48903e+04 -1.22856e+05 3.10112e+04 -9.18445e+04 Temperature Pressure (bar) Constr. rmsd 3.03727e+02 -5.62131e+01 1.87072e-04 DD step 193844999 load imb.: force 21.6% Step Time Lambda 193845000 3876900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06485e+03 1.16787e+04 2.23366e+01 6.38204e+01 -8.96268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31511e+04 -1.48217e+04 -1.22770e+05 2.99401e+04 -9.28297e+04 Temperature Pressure (bar) Constr. rmsd 2.93237e+02 -6.04901e+01 1.81883e-04 DD step 193849999 load imb.: force 20.7% Step Time Lambda 193850000 3877000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25065e+03 1.20723e+04 2.10136e+01 5.44591e+01 -8.98915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37513e+04 -1.49587e+04 -1.23203e+05 3.08959e+04 -9.23072e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 2.26632e+01 1.99915e-04 DD step 193854999 load imb.: force 20.0% Step Time Lambda 193855000 3877100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06384e+03 1.18943e+04 1.83948e+01 5.57996e+01 -8.93958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40369e+04 -1.50722e+04 -1.23473e+05 3.08298e+04 -9.26428e+04 Temperature Pressure (bar) Constr. rmsd 3.01950e+02 -7.05948e+01 1.96285e-04 DD step 193859999 load imb.: force 22.9% Step Time Lambda 193860000 3877200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94226e+03 1.22575e+04 2.09410e+01 6.56595e+01 -8.91040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38103e+04 -1.50163e+04 -1.22644e+05 3.08651e+04 -9.17791e+04 Temperature Pressure (bar) Constr. rmsd 3.02296e+02 -4.51403e+01 1.91334e-04 DD step 193864999 load imb.: force 21.4% Step Time Lambda 193865000 3877300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02565e+03 1.19397e+04 3.95698e+01 6.38259e+01 -8.95345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.50283e+04 -1.23838e+05 3.04874e+04 -9.33504e+04 Temperature Pressure (bar) Constr. rmsd 2.98597e+02 -2.83678e+01 2.04027e-04 DD step 193869999 load imb.: force 23.1% Step Time Lambda 193870000 3877400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05230e+03 1.16741e+04 8.01596e+00 6.14295e+01 -8.90283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39365e+04 -1.49382e+04 -1.23107e+05 3.07222e+04 -9.23850e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 -6.70275e+01 2.02097e-04 DD step 193874999 load imb.: force 21.7% Step Time Lambda 193875000 3877500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94991e+03 1.19761e+04 1.90158e+01 6.39523e+01 -8.87684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37898e+04 -1.50535e+04 -1.22603e+05 3.01454e+04 -9.24574e+04 Temperature Pressure (bar) Constr. rmsd 2.95248e+02 -7.91207e+01 1.90122e-04 DD step 193879999 load imb.: force 22.9% Step Time Lambda 193880000 3877600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09245e+03 1.19342e+04 2.18396e+01 5.15223e+01 -8.91670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36056e+04 -1.49270e+04 -1.22600e+05 3.06260e+04 -9.19736e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 -4.16624e+01 1.94134e-04 DD step 193884999 load imb.: force 22.7% Step Time Lambda 193885000 3877700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14629e+03 1.21209e+04 1.33922e+01 5.40043e+01 -8.92021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.51208e+04 -1.23782e+05 3.12615e+04 -9.25210e+04 Temperature Pressure (bar) Constr. rmsd 3.06178e+02 4.43908e+01 2.23743e-04 DD step 193889999 load imb.: force 22.6% Step Time Lambda 193890000 3877800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11793e+03 1.18322e+04 1.90650e+01 3.35513e+01 -8.93004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33775e+04 -1.48321e+04 -1.22507e+05 3.03981e+04 -9.21093e+04 Temperature Pressure (bar) Constr. rmsd 2.97722e+02 2.46617e+01 1.82275e-04 DD step 193894999 load imb.: force 22.6% Step Time Lambda 193895000 3877900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93294e+03 1.17944e+04 4.10575e+01 6.24778e+01 -8.93601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36855e+04 -1.48875e+04 -1.23102e+05 3.03546e+04 -9.27476e+04 Temperature Pressure (bar) Constr. rmsd 2.97296e+02 1.36056e+01 1.97995e-04 DD step 193899999 load imb.: force 21.3% Step Time Lambda 193900000 3878000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94013e+03 1.20382e+04 1.10955e+01 7.94702e+01 -8.91232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38274e+04 -1.50275e+04 -1.22909e+05 3.06039e+04 -9.23052e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 7.38076e+00 1.91085e-04 DD step 193904999 load imb.: force 21.1% Step Time Lambda 193905000 3878100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88158e+03 1.18426e+04 1.99061e+01 4.51404e+01 -8.84465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42149e+04 -1.49741e+04 -1.22846e+05 3.03416e+04 -9.25046e+04 Temperature Pressure (bar) Constr. rmsd 2.97169e+02 2.27455e+01 1.93134e-04 DD step 193909999 load imb.: force 19.7% Step Time Lambda 193910000 3878200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93073e+03 1.17897e+04 2.00430e+01 5.54919e+01 -8.94845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33759e+04 -1.49220e+04 -1.22986e+05 3.06307e+04 -9.23558e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -1.35944e+01 1.92329e-04 DD step 193914999 load imb.: force 21.8% Step Time Lambda 193915000 3878300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06749e+03 1.20767e+04 1.81619e+01 7.17297e+01 -8.90830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46128e+04 -1.50927e+04 -1.23554e+05 3.08316e+04 -9.27228e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 -5.66371e+01 1.89056e-04 Writing checkpoint, step 193917860 at Wed Apr 8 04:07:38 2015 DD step 193919999 load imb.: force 21.2% Step Time Lambda 193920000 3878400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02851e+03 1.17872e+04 2.86875e+01 5.20748e+01 -8.89765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45063e+04 -1.49903e+04 -1.23577e+05 3.05501e+04 -9.30265e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 7.27396e+01 1.86310e-04 DD step 193924999 load imb.: force 20.6% Step Time Lambda 193925000 3878500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06698e+03 1.20059e+04 1.38667e+01 4.72430e+01 -8.92389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38596e+04 -1.50146e+04 -1.22979e+05 3.05947e+04 -9.23845e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 -1.30068e+01 2.04720e-04 DD step 193929999 load imb.: force 22.9% Step Time Lambda 193930000 3878600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99711e+03 1.20108e+04 2.16907e+01 7.44369e+01 -8.91932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42094e+04 -1.50533e+04 -1.23352e+05 3.07365e+04 -9.26153e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 5.60736e+01 2.04825e-04 DD step 193934999 load imb.: force 24.5% Step Time Lambda 193935000 3878700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03275e+03 1.20180e+04 2.34684e+01 8.60362e+01 -8.96151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44171e+04 -1.50502e+04 -1.23922e+05 3.03926e+04 -9.35295e+04 Temperature Pressure (bar) Constr. rmsd 2.97669e+02 -4.23638e+01 2.01314e-04 DD step 193939999 load imb.: force 24.0% Step Time Lambda 193940000 3878800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05400e+03 1.18783e+04 8.64688e+00 4.98500e+01 -8.89132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38592e+04 -1.50268e+04 -1.22808e+05 3.07986e+04 -9.20099e+04 Temperature Pressure (bar) Constr. rmsd 3.01645e+02 -4.58422e+00 2.01631e-04 DD step 193944999 load imb.: force 27.6% Step Time Lambda 193945000 3878900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00288e+03 1.21299e+04 1.82146e+01 5.29334e+01 -8.93839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37456e+04 -1.51334e+04 -1.23059e+05 3.05957e+04 -9.24632e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 -6.24512e+00 1.84008e-04 DD step 193949999 load imb.: force 26.6% Step Time Lambda 193950000 3879000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07190e+03 1.20527e+04 1.40417e+01 6.63867e+01 -8.94551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41931e+04 -1.50657e+04 -1.23509e+05 3.08796e+04 -9.26293e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 7.74075e+00 1.87950e-04 DD step 193954999 load imb.: force 19.6% Step Time Lambda 193955000 3879100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03478e+03 1.19907e+04 2.08385e+01 4.50356e+01 -8.95296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44167e+04 -1.49985e+04 -1.23854e+05 3.08295e+04 -9.30241e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 6.76634e+01 2.04735e-04 DD step 193959999 load imb.: force 21.0% Step Time Lambda 193960000 3879200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98517e+03 1.18656e+04 3.40739e+01 5.30420e+01 -8.93567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41730e+04 -1.50583e+04 -1.23650e+05 3.09396e+04 -9.27106e+04 Temperature Pressure (bar) Constr. rmsd 3.03025e+02 8.76468e+01 2.04325e-04 DD step 193964999 load imb.: force 20.0% Step Time Lambda 193965000 3879300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01893e+03 1.19094e+04 1.45682e+01 5.80288e+01 -8.94660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34733e+04 -1.49666e+04 -1.22905e+05 3.09922e+04 -9.19127e+04 Temperature Pressure (bar) Constr. rmsd 3.03541e+02 -1.70563e+02 2.05848e-04 DD step 193969999 load imb.: force 22.0% Step Time Lambda 193970000 3879400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85370e+03 1.19203e+04 5.88503e+00 5.11348e+01 -8.87984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39891e+04 -1.49180e+04 -1.22875e+05 3.07187e+04 -9.21559e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 -3.13557e+01 2.00604e-04 DD step 193974999 load imb.: force 23.3% Step Time Lambda 193975000 3879500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76156e+03 1.19100e+04 1.40506e+01 7.83849e+01 -8.92600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38875e+04 -1.49855e+04 -1.23369e+05 3.02955e+04 -9.30735e+04 Temperature Pressure (bar) Constr. rmsd 2.96717e+02 -9.42535e+01 1.99013e-04 DD step 193979999 load imb.: force 19.8% Step Time Lambda 193980000 3879600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98253e+03 1.19771e+04 8.19017e+00 5.39647e+01 -8.96502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44263e+04 -1.49616e+04 -1.24016e+05 3.07583e+04 -9.32579e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -3.69226e+01 1.95099e-04 DD step 193984999 load imb.: force 23.4% Step Time Lambda 193985000 3879700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00212e+03 1.19245e+04 2.19571e+01 5.34384e+01 -8.87659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37451e+04 -1.49388e+04 -1.22448e+05 3.05307e+04 -9.19171e+04 Temperature Pressure (bar) Constr. rmsd 2.99021e+02 2.00341e+01 1.87931e-04 DD step 193989999 load imb.: force 21.1% Step Time Lambda 193990000 3879800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94067e+03 1.18766e+04 1.66028e+01 4.70477e+01 -8.96035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35965e+04 -1.49375e+04 -1.23257e+05 3.06429e+04 -9.26136e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 5.17846e+01 2.07564e-04 DD step 193994999 load imb.: force 21.4% Step Time Lambda 193995000 3879900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07703e+03 1.21192e+04 1.60609e+01 6.19221e+01 -8.90445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40266e+04 -1.50881e+04 -1.22885e+05 3.06568e+04 -9.22283e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 7.43742e+01 1.88230e-04 DD step 193999999 load imb.: force 22.7% Step Time Lambda 194000000 3880000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14466e+03 1.19591e+04 1.67688e+01 6.26667e+01 -8.93586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40711e+04 -1.51730e+04 -1.23419e+05 3.03053e+04 -9.31140e+04 Temperature Pressure (bar) Constr. rmsd 2.96814e+02 -9.44336e+01 1.93345e-04 DD step 194004999 load imb.: force 23.7% Step Time Lambda 194005000 3880100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06348e+03 1.20734e+04 2.48864e+01 7.55456e+01 -8.91433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41489e+04 -1.51038e+04 -1.23159e+05 3.04783e+04 -9.26803e+04 Temperature Pressure (bar) Constr. rmsd 2.98508e+02 1.65139e+01 1.96268e-04 DD step 194009999 load imb.: force 23.2% Step Time Lambda 194010000 3880200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03694e+03 1.17881e+04 9.34302e+00 6.95916e+01 -8.93148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37758e+04 -1.49087e+04 -1.23095e+05 3.04699e+04 -9.26253e+04 Temperature Pressure (bar) Constr. rmsd 2.98426e+02 -1.29356e+00 2.05327e-04 DD step 194014999 load imb.: force 21.9% Step Time Lambda 194015000 3880300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10973e+03 1.21129e+04 8.50132e+00 5.09160e+01 -8.91835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43020e+04 -1.52736e+04 -1.23477e+05 3.05079e+04 -9.29692e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 -2.33519e+01 1.96498e-04 DD step 194019999 load imb.: force 20.9% Step Time Lambda 194020000 3880400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00147e+03 1.19081e+04 2.09912e+01 4.79723e+01 -8.93871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39825e+04 -1.51573e+04 -1.23548e+05 3.02401e+04 -9.33082e+04 Temperature Pressure (bar) Constr. rmsd 2.96175e+02 -9.82067e+00 1.90492e-04 DD step 194024999 load imb.: force 19.8% Step Time Lambda 194025000 3880500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88886e+03 1.18530e+04 1.44627e+01 5.10283e+01 -8.89525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36575e+04 -1.49678e+04 -1.22771e+05 3.10471e+04 -9.17234e+04 Temperature Pressure (bar) Constr. rmsd 3.04079e+02 5.11102e+01 1.96582e-04 DD step 194029999 load imb.: force 21.1% Step Time Lambda 194030000 3880600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16846e+03 1.20386e+04 2.18451e+01 7.27909e+01 -8.91881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42403e+04 -1.51924e+04 -1.23319e+05 3.09864e+04 -9.23327e+04 Temperature Pressure (bar) Constr. rmsd 3.03484e+02 1.73734e+00 2.09107e-04 DD step 194034999 load imb.: force 21.1% Step Time Lambda 194035000 3880700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93376e+03 1.18132e+04 2.33925e+01 5.62064e+01 -8.94121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38646e+04 -1.49825e+04 -1.23433e+05 3.09199e+04 -9.25127e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 9.77492e+01 2.05673e-04 DD step 194039999 load imb.: force 20.6% Step Time Lambda 194040000 3880800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04532e+03 1.18192e+04 2.26632e+01 5.86350e+01 -8.90580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34969e+04 -1.50407e+04 -1.22650e+05 3.05468e+04 -9.21029e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 -6.09265e+01 1.97741e-04 DD step 194044999 load imb.: force 21.9% Step Time Lambda 194045000 3880900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07480e+03 1.17835e+04 1.43411e+01 8.50976e+01 -8.89004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43792e+04 -1.50035e+04 -1.23325e+05 3.10684e+04 -9.22570e+04 Temperature Pressure (bar) Constr. rmsd 3.04287e+02 1.34226e+01 2.01421e-04 DD step 194049999 load imb.: force 21.8% Step Time Lambda 194050000 3881000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24267e+03 1.19346e+04 2.11656e+01 6.17879e+01 -8.93406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40730e+04 -1.51172e+04 -1.23271e+05 3.03680e+04 -9.29027e+04 Temperature Pressure (bar) Constr. rmsd 2.97427e+02 1.65691e+01 1.96535e-04 DD step 194054999 load imb.: force 19.1% Step Time Lambda 194055000 3881100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99820e+03 1.20319e+04 3.81123e+01 5.81374e+01 -8.90155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38828e+04 -1.49181e+04 -1.22690e+05 3.05562e+04 -9.21339e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 -6.59552e+01 1.97448e-04 DD step 194059999 load imb.: force 19.6% Step Time Lambda 194060000 3881200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07803e+03 1.20263e+04 3.55473e+01 4.13769e+01 -8.89831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45683e+04 -1.51984e+04 -1.23569e+05 3.07157e+04 -9.28528e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 6.67913e+01 1.99710e-04 DD step 194064999 load imb.: force 20.1% Step Time Lambda 194065000 3881300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29500e+03 1.17850e+04 2.39823e+01 5.31511e+01 -8.96344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40104e+04 -1.50715e+04 -1.23559e+05 3.08359e+04 -9.27233e+04 Temperature Pressure (bar) Constr. rmsd 3.02010e+02 4.52977e+01 1.93223e-04 DD step 194069999 load imb.: force 23.9% Step Time Lambda 194070000 3881400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99473e+03 1.20552e+04 1.82293e+01 5.38271e+01 -8.93867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40726e+04 -1.50818e+04 -1.23419e+05 3.04267e+04 -9.29924e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 3.67538e+01 2.04649e-04 DD step 194074999 load imb.: force 20.2% Step Time Lambda 194075000 3881500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02067e+03 1.19908e+04 1.92593e+01 4.16625e+01 -8.94249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41399e+04 -1.50491e+04 -1.23542e+05 3.04738e+04 -9.30678e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 -4.03582e+01 1.91226e-04 DD step 194079999 load imb.: force 23.2% Step Time Lambda 194080000 3881600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18373e+03 1.20759e+04 2.15038e+01 6.43435e+01 -8.95132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44195e+04 -1.51242e+04 -1.23711e+05 3.07490e+04 -9.29625e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 -6.97583e-01 2.06755e-04 DD step 194084999 load imb.: force 22.4% Step Time Lambda 194085000 3881700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84195e+03 1.16922e+04 2.35659e+01 4.99538e+01 -8.92129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42440e+04 -1.48605e+04 -1.23710e+05 3.07244e+04 -9.29854e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 1.19034e+02 1.99875e-04 DD step 194089999 load imb.: force 20.0% Step Time Lambda 194090000 3881800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94896e+03 1.22351e+04 2.04918e+01 5.04658e+01 -8.96612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36593e+04 -1.49175e+04 -1.22983e+05 3.00584e+04 -9.29245e+04 Temperature Pressure (bar) Constr. rmsd 2.94395e+02 -8.08546e+01 1.92437e-04 DD step 194094999 load imb.: force 23.8% Step Time Lambda 194095000 3881900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04096e+03 1.19021e+04 3.22789e+01 6.04021e+01 -8.85698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39180e+04 -1.49925e+04 -1.22445e+05 3.05158e+04 -9.19288e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 -2.95793e+01 2.33267e-04 DD step 194099999 load imb.: force 24.4% Step Time Lambda 194100000 3882000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93432e+03 1.19400e+04 1.93385e+01 4.16197e+01 -8.95914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37582e+04 -1.49845e+04 -1.23399e+05 3.06164e+04 -9.27825e+04 Temperature Pressure (bar) Constr. rmsd 2.99860e+02 4.72301e+00 1.99591e-04 DD step 194104999 load imb.: force 23.8% Step Time Lambda 194105000 3882100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21906e+03 1.21278e+04 1.50679e+01 4.94110e+01 -8.96746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40693e+04 -1.51168e+04 -1.23449e+05 3.08461e+04 -9.26033e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 -1.30971e-03 2.07255e-04 DD step 194109999 load imb.: force 24.4% Step Time Lambda 194110000 3882200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09129e+03 1.18273e+04 2.58541e+01 4.99738e+01 -8.89957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37880e+04 -1.50640e+04 -1.22853e+05 3.06576e+04 -9.21956e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 -7.09276e+01 1.97004e-04 DD step 194114999 load imb.: force 22.0% Step Time Lambda 194115000 3882300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09799e+03 1.19252e+04 6.72625e+00 7.52708e+01 -8.98273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35909e+04 -1.50754e+04 -1.23388e+05 3.08179e+04 -9.25705e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 -2.83650e+01 1.96533e-04 DD step 194119999 load imb.: force 20.6% Step Time Lambda 194120000 3882400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99274e+03 1.21782e+04 1.27602e+01 5.43354e+01 -8.92889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41052e+04 -1.50594e+04 -1.23216e+05 3.04779e+04 -9.27376e+04 Temperature Pressure (bar) Constr. rmsd 2.98504e+02 -1.01037e+02 1.84604e-04 DD step 194124999 load imb.: force 22.6% Step Time Lambda 194125000 3882500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90315e+03 1.19157e+04 2.14052e+01 6.72372e+01 -8.91706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37634e+04 -1.51369e+04 -1.23163e+05 3.01296e+04 -9.30338e+04 Temperature Pressure (bar) Constr. rmsd 2.95093e+02 -3.47948e+01 1.98796e-04 DD step 194129999 load imb.: force 22.5% Step Time Lambda 194130000 3882600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16479e+03 1.18789e+04 1.63162e+01 6.21437e+01 -8.95258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44074e+04 -1.51365e+04 -1.23948e+05 3.08153e+04 -9.31323e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 1.13631e+02 1.91406e-04 DD step 194134999 load imb.: force 23.5% Step Time Lambda 194135000 3882700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06347e+03 1.16018e+04 2.71694e+01 5.20506e+01 -8.89763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35620e+04 -1.48659e+04 -1.22660e+05 3.03221e+04 -9.23376e+04 Temperature Pressure (bar) Constr. rmsd 2.96978e+02 -3.14314e+01 1.90668e-04 DD step 194139999 load imb.: force 27.6% Step Time Lambda 194140000 3882800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09662e+03 1.18439e+04 1.78673e+01 4.41273e+01 -8.92198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.51347e+04 -1.23297e+05 3.11542e+04 -9.21425e+04 Temperature Pressure (bar) Constr. rmsd 3.05128e+02 -4.65374e+01 1.99302e-04 DD step 194144999 load imb.: force 21.4% Step Time Lambda 194145000 3882900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22184e+03 1.18364e+04 1.72222e+01 4.65104e+01 -8.90908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42248e+04 -1.49226e+04 -1.23116e+05 3.10471e+04 -9.20691e+04 Temperature Pressure (bar) Constr. rmsd 3.04078e+02 -1.31811e+01 1.93827e-04 DD step 194149999 load imb.: force 20.6% Step Time Lambda 194150000 3883000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05123e+03 1.17231e+04 2.17131e+01 6.41232e+01 -8.97185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40106e+04 -1.51294e+04 -1.23998e+05 3.08487e+04 -9.31496e+04 Temperature Pressure (bar) Constr. rmsd 3.02136e+02 3.15438e+01 1.99713e-04 DD step 194154999 load imb.: force 21.4% Step Time Lambda 194155000 3883100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03804e+03 1.18778e+04 2.00804e+01 4.94105e+01 -8.96931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41300e+04 -1.50129e+04 -1.23851e+05 3.03691e+04 -9.34817e+04 Temperature Pressure (bar) Constr. rmsd 2.97438e+02 5.72502e+01 1.88240e-04 DD step 194159999 load imb.: force 24.4% Step Time Lambda 194160000 3883200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87105e+03 1.18790e+04 2.34371e+01 7.00857e+01 -8.89289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38116e+04 -1.49712e+04 -1.22868e+05 3.06440e+04 -9.22241e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -5.03146e+01 1.84239e-04 DD step 194164999 load imb.: force 20.7% Step Time Lambda 194165000 3883300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18438e+03 1.19826e+04 1.85655e+01 4.58986e+01 -8.95158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36015e+04 -1.51306e+04 -1.23017e+05 3.07695e+04 -9.22470e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 -7.99449e+00 2.06566e-04 DD step 194169999 load imb.: force 22.5% Step Time Lambda 194170000 3883400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44129e+03 1.17597e+04 1.32428e+01 6.50420e+01 -8.91467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42374e+04 -1.52445e+04 -1.23349e+05 3.07362e+04 -9.26131e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 5.06867e+01 2.04622e-04 DD step 194174999 load imb.: force 21.2% Step Time Lambda 194175000 3883500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07049e+03 1.17011e+04 2.15979e+01 5.00616e+01 -8.95785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39133e+04 -1.49527e+04 -1.23601e+05 3.07031e+04 -9.28981e+04 Temperature Pressure (bar) Constr. rmsd 3.00710e+02 -5.53233e+01 1.97471e-04 DD step 194179999 load imb.: force 23.2% Step Time Lambda 194180000 3883600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99338e+03 1.17364e+04 1.67969e+01 8.75358e+01 -8.91619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36112e+04 -1.49790e+04 -1.22918e+05 3.02037e+04 -9.27144e+04 Temperature Pressure (bar) Constr. rmsd 2.95818e+02 -5.75578e-01 1.99980e-04 DD step 194184999 load imb.: force 21.9% Step Time Lambda 194185000 3883700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04169e+03 1.20445e+04 1.02230e+01 5.50300e+01 -8.94179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40262e+04 -1.51088e+04 -1.23401e+05 3.10905e+04 -9.23108e+04 Temperature Pressure (bar) Constr. rmsd 3.04504e+02 -6.50979e+01 2.12267e-04 DD step 194189999 load imb.: force 21.5% Step Time Lambda 194190000 3883800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96988e+03 1.18104e+04 1.91004e+01 5.19555e+01 -8.98772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36893e+04 -1.51144e+04 -1.23830e+05 3.10234e+04 -9.28062e+04 Temperature Pressure (bar) Constr. rmsd 3.03847e+02 -3.93926e+01 1.99516e-04 DD step 194194999 load imb.: force 24.6% Step Time Lambda 194195000 3883900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06863e+03 1.18949e+04 6.79829e+00 4.67247e+01 -8.92503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37303e+04 -1.49200e+04 -1.22883e+05 3.10027e+04 -9.18808e+04 Temperature Pressure (bar) Constr. rmsd 3.03644e+02 -1.12180e+01 1.96254e-04 DD step 194199999 load imb.: force 21.3% Step Time Lambda 194200000 3884000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94096e+03 1.19884e+04 2.50099e+01 4.63960e+01 -8.94106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45592e+04 -1.50689e+04 -1.24038e+05 3.08911e+04 -9.31469e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 1.09715e+02 2.04972e-04 DD step 194204999 load imb.: force 20.8% Step Time Lambda 194205000 3884100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00138e+03 1.20387e+04 1.58733e+01 6.32123e+01 -8.96987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35879e+04 -1.49519e+04 -1.23119e+05 3.02130e+04 -9.29063e+04 Temperature Pressure (bar) Constr. rmsd 2.95909e+02 -4.73395e+01 1.98843e-04 DD step 194209999 load imb.: force 20.8% Step Time Lambda 194210000 3884200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14513e+03 1.17468e+04 2.35135e+01 5.71045e+01 -8.95945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39790e+04 -1.50233e+04 -1.23624e+05 3.06008e+04 -9.30235e+04 Temperature Pressure (bar) Constr. rmsd 2.99707e+02 -3.01029e+01 1.89300e-04 DD step 194214999 load imb.: force 27.9% Step Time Lambda 194215000 3884300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75246e+03 1.19391e+04 1.62779e+01 5.41814e+01 -8.92421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41001e+04 -1.50722e+04 -1.23652e+05 3.06498e+04 -9.30026e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 2.68694e+01 2.09497e-04 DD step 194219999 load imb.: force 21.3% Step Time Lambda 194220000 3884400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13098e+03 1.17247e+04 1.88416e+01 7.37720e+01 -8.98020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35123e+04 -1.50524e+04 -1.23418e+05 3.09280e+04 -9.24905e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 5.77872e+01 1.91924e-04 DD step 194224999 load imb.: force 26.6% Step Time Lambda 194225000 3884500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10186e+03 1.18515e+04 1.56500e+01 4.95456e+01 -8.92344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40081e+04 -1.49884e+04 -1.23212e+05 3.02439e+04 -9.29685e+04 Temperature Pressure (bar) Constr. rmsd 2.96212e+02 8.22460e+01 1.90033e-04 DD step 194229999 load imb.: force 23.2% Step Time Lambda 194230000 3884600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01790e+03 1.18650e+04 1.80962e+01 6.99992e+01 -8.90711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37734e+04 -1.49881e+04 -1.22862e+05 3.04539e+04 -9.24077e+04 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 8.04818e+01 1.98647e-04 DD step 194234999 load imb.: force 22.4% Step Time Lambda 194235000 3884700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97627e+03 1.18274e+04 1.73736e+01 6.23678e+01 -8.93998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.50584e+04 -1.23653e+05 3.11192e+04 -9.25335e+04 Temperature Pressure (bar) Constr. rmsd 3.04785e+02 2.74494e+01 2.02447e-04 DD step 194239999 load imb.: force 22.9% Step Time Lambda 194240000 3884800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17195e+03 1.17218e+04 1.89848e+01 7.10414e+01 -8.96174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36929e+04 -1.50133e+04 -1.23340e+05 3.02554e+04 -9.30844e+04 Temperature Pressure (bar) Constr. rmsd 2.96325e+02 -6.80332e+01 1.97337e-04 DD step 194244999 load imb.: force 21.3% Step Time Lambda 194245000 3884900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92816e+03 1.18450e+04 2.11850e+01 6.27869e+01 -8.96721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41257e+04 -1.50602e+04 -1.24001e+05 3.10305e+04 -9.29705e+04 Temperature Pressure (bar) Constr. rmsd 3.03916e+02 3.73943e+01 1.88093e-04 DD step 194249999 load imb.: force 21.1% Step Time Lambda 194250000 3885000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20137e+03 1.17534e+04 1.53757e+01 5.63527e+01 -8.91814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43915e+04 -1.52082e+04 -1.23755e+05 3.08622e+04 -9.28924e+04 Temperature Pressure (bar) Constr. rmsd 3.02268e+02 7.79647e+01 2.00616e-04 DD step 194254999 load imb.: force 23.1% Step Time Lambda 194255000 3885100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94017e+03 1.20510e+04 3.51719e+01 5.86086e+01 -8.90594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41816e+04 -1.51108e+04 -1.23267e+05 3.07094e+04 -9.25574e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 -2.19048e+01 2.04286e-04 DD step 194259999 load imb.: force 24.2% Step Time Lambda 194260000 3885200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15909e+03 1.18925e+04 1.66023e+01 6.18768e+01 -8.94688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34846e+04 -1.51510e+04 -1.22974e+05 3.01607e+04 -9.28137e+04 Temperature Pressure (bar) Constr. rmsd 2.95397e+02 -5.79235e+01 1.90599e-04 DD step 194264999 load imb.: force 22.5% Step Time Lambda 194265000 3885300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08381e+03 1.19686e+04 2.71383e+01 4.61955e+01 -8.95937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30655e+04 -1.49742e+04 -1.22508e+05 3.09921e+04 -9.15157e+04 Temperature Pressure (bar) Constr. rmsd 3.03540e+02 3.86873e+00 2.02019e-04 DD step 194269999 load imb.: force 21.4% Step Time Lambda 194270000 3885400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05649e+03 1.17527e+04 1.84341e+01 6.18520e+01 -8.91645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35563e+04 -1.50485e+04 -1.22880e+05 3.12136e+04 -9.16662e+04 Temperature Pressure (bar) Constr. rmsd 3.05709e+02 6.73483e+01 1.98333e-04 DD step 194274999 load imb.: force 22.3% Step Time Lambda 194275000 3885500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99730e+03 1.20601e+04 2.91808e+01 3.06708e+01 -8.87536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41157e+04 -1.51219e+04 -1.22874e+05 3.07602e+04 -9.21137e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 1.77935e+01 1.96634e-04 DD step 194279999 load imb.: force 20.8% Step Time Lambda 194280000 3885600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92234e+03 1.19085e+04 1.15014e+01 7.89379e+01 -8.90800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.50065e+04 -1.23599e+05 3.09965e+04 -9.26021e+04 Temperature Pressure (bar) Constr. rmsd 3.03583e+02 3.98611e+01 1.96708e-04 DD step 194284999 load imb.: force 22.4% Step Time Lambda 194285000 3885700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99783e+03 1.19605e+04 2.81284e+01 4.36572e+01 -8.94163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35601e+04 -1.49475e+04 -1.22894e+05 3.06155e+04 -9.22782e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -6.28917e+00 2.00154e-04 DD step 194289999 load imb.: force 24.8% Step Time Lambda 194290000 3885800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07785e+03 1.17841e+04 3.23288e+01 4.36710e+01 -8.94999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38662e+04 -1.49081e+04 -1.23336e+05 3.04650e+04 -9.28713e+04 Temperature Pressure (bar) Constr. rmsd 2.98378e+02 1.16722e+02 1.94995e-04 DD step 194294999 load imb.: force 20.7% Step Time Lambda 194295000 3885900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09708e+03 1.18518e+04 3.35153e+01 7.41541e+01 -8.93335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41295e+04 -1.50036e+04 -1.23410e+05 3.01521e+04 -9.32578e+04 Temperature Pressure (bar) Constr. rmsd 2.95313e+02 -1.17997e+01 1.89151e-04 DD step 194299999 load imb.: force 21.2% Step Time Lambda 194300000 3886000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19784e+03 1.18741e+04 2.41982e+01 7.01870e+01 -8.95017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38047e+04 -1.51081e+04 -1.23248e+05 3.09425e+04 -9.23056e+04 Temperature Pressure (bar) Constr. rmsd 3.03054e+02 -6.12843e+01 1.95032e-04 DD step 194304999 load imb.: force 23.1% Step Time Lambda 194305000 3886100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00423e+03 1.19019e+04 1.49247e+01 5.04695e+01 -8.94353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39155e+04 -1.49900e+04 -1.23369e+05 3.10127e+04 -9.23565e+04 Temperature Pressure (bar) Constr. rmsd 3.03741e+02 -3.52034e+01 1.97881e-04 DD step 194309999 load imb.: force 24.8% Step Time Lambda 194310000 3886200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07994e+03 1.16804e+04 1.83067e+01 7.21340e+01 -8.89638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41795e+04 -1.49692e+04 -1.23262e+05 3.09074e+04 -9.23543e+04 Temperature Pressure (bar) Constr. rmsd 3.02710e+02 3.67922e+01 2.05494e-04 DD step 194314999 load imb.: force 24.4% Step Time Lambda 194315000 3886300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04843e+03 1.20414e+04 1.08501e+01 6.99443e+01 -8.91792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48551e+04 -1.50674e+04 -1.23931e+05 3.04978e+04 -9.34334e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 4.00001e+01 1.88368e-04 DD step 194319999 load imb.: force 24.1% Step Time Lambda 194320000 3886400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21670e+03 1.18058e+04 1.20416e+01 5.97159e+01 -8.98300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41621e+04 -1.50783e+04 -1.23976e+05 3.09132e+04 -9.30629e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 2.54822e+01 1.93541e-04 DD step 194324999 load imb.: force 22.5% Step Time Lambda 194325000 3886500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19947e+03 1.19255e+04 8.89727e+00 6.25332e+01 -8.91404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.49945e+04 -1.23009e+05 3.04318e+04 -9.25776e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 3.08900e+01 2.06156e-04 DD step 194329999 load imb.: force 24.5% Step Time Lambda 194330000 3886600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88458e+03 1.18097e+04 1.24319e+01 7.37044e+01 -8.85816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38846e+04 -1.49306e+04 -1.22616e+05 3.08465e+04 -9.17698e+04 Temperature Pressure (bar) Constr. rmsd 3.02114e+02 5.08225e+01 2.04649e-04 DD step 194334999 load imb.: force 22.5% Step Time Lambda 194335000 3886700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14033e+03 1.20348e+04 2.12778e+01 5.06549e+01 -8.97185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38933e+04 -1.51614e+04 -1.23526e+05 3.09441e+04 -9.25821e+04 Temperature Pressure (bar) Constr. rmsd 3.03070e+02 -2.83907e+01 1.91383e-04 DD step 194339999 load imb.: force 20.4% Step Time Lambda 194340000 3886800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99290e+03 1.17783e+04 1.45590e+01 5.64904e+01 -8.89244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39277e+04 -1.50281e+04 -1.23038e+05 3.06116e+04 -9.24264e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 -4.62624e+01 1.96287e-04 DD step 194344999 load imb.: force 23.5% Step Time Lambda 194345000 3886900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86720e+03 1.17908e+04 1.79262e+01 6.57071e+01 -8.91927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46332e+04 -1.48719e+04 -1.23956e+05 3.05230e+04 -9.34332e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 1.02608e+02 1.95813e-04 DD step 194349999 load imb.: force 25.8% Step Time Lambda 194350000 3887000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96823e+03 1.19367e+04 2.36910e+01 3.63901e+01 -8.88417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43560e+04 -1.50638e+04 -1.23297e+05 3.10684e+04 -9.22282e+04 Temperature Pressure (bar) Constr. rmsd 3.04287e+02 4.21428e+01 1.97135e-04 DD step 194354999 load imb.: force 21.0% Step Time Lambda 194355000 3887100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17728e+03 1.19218e+04 4.82758e+00 7.09865e+01 -8.86837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41232e+04 -1.49450e+04 -1.22577e+05 3.04999e+04 -9.20771e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 4.58162e+01 1.86028e-04 DD step 194359999 load imb.: force 23.3% Step Time Lambda 194360000 3887200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96306e+03 1.19797e+04 2.00250e+01 5.44459e+01 -8.92393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40400e+04 -1.49421e+04 -1.23204e+05 3.06742e+04 -9.25300e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -6.78488e+01 1.93002e-04 DD step 194364999 load imb.: force 22.6% Step Time Lambda 194365000 3887300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95821e+03 1.19639e+04 1.80343e+01 5.18147e+01 -8.95822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37702e+04 -1.49081e+04 -1.23269e+05 3.05172e+04 -9.27513e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 8.18854e+00 1.91268e-04 DD step 194369999 load imb.: force 20.9% Step Time Lambda 194370000 3887400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00180e+03 1.19747e+04 8.99324e+00 4.20105e+01 -8.89714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39676e+04 -1.49308e+04 -1.22842e+05 3.07563e+04 -9.20860e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 2.07711e+01 1.88101e-04 DD step 194374999 load imb.: force 23.8% Step Time Lambda 194375000 3887500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07332e+03 1.19334e+04 2.96917e+01 7.83253e+01 -8.90839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43064e+04 -1.50682e+04 -1.23344e+05 3.06068e+04 -9.27370e+04 Temperature Pressure (bar) Constr. rmsd 2.99766e+02 2.08845e+01 1.94085e-04 Writing checkpoint, step 194375675 at Wed Apr 8 04:22:38 2015 DD step 194379999 load imb.: force 20.4% Step Time Lambda 194380000 3887600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08002e+03 1.20088e+04 1.33354e+01 6.67240e+01 -8.95011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38261e+04 -1.50297e+04 -1.23188e+05 3.11626e+04 -9.20254e+04 Temperature Pressure (bar) Constr. rmsd 3.05210e+02 1.71467e+01 1.99075e-04 DD step 194384999 load imb.: force 24.8% Step Time Lambda 194385000 3887700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92915e+03 1.19883e+04 1.61525e+01 6.58933e+01 -8.89244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35930e+04 -1.50603e+04 -1.22578e+05 3.05746e+04 -9.20036e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 -3.37822e+01 2.06424e-04 DD step 194389999 load imb.: force 21.1% Step Time Lambda 194390000 3887800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18073e+03 1.21630e+04 2.02386e+01 5.74598e+01 -8.91977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45374e+04 -1.52820e+04 -1.23596e+05 3.08498e+04 -9.27459e+04 Temperature Pressure (bar) Constr. rmsd 3.02146e+02 1.13333e+01 1.98014e-04 DD step 194394999 load imb.: force 20.1% Step Time Lambda 194395000 3887900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96705e+03 1.17643e+04 2.30869e+01 5.25570e+01 -8.94293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35564e+04 -1.48378e+04 -1.23017e+05 3.09967e+04 -9.20199e+04 Temperature Pressure (bar) Constr. rmsd 3.03585e+02 -5.83137e+01 1.89891e-04 DD step 194399999 load imb.: force 22.2% Step Time Lambda 194400000 3888000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13613e+03 1.20149e+04 1.54499e+01 6.34296e+01 -8.91841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40394e+04 -1.50162e+04 -1.23010e+05 3.07430e+04 -9.22668e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 -1.12764e+01 1.94917e-04 DD step 194404999 load imb.: force 21.2% Step Time Lambda 194405000 3888100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90893e+03 1.17286e+04 2.52517e+01 5.74994e+01 -8.94399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32056e+04 -1.48529e+04 -1.22778e+05 3.09647e+04 -9.18133e+04 Temperature Pressure (bar) Constr. rmsd 3.03271e+02 -4.46817e+00 2.00275e-04 DD step 194409999 load imb.: force 21.7% Step Time Lambda 194410000 3888200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91534e+03 1.19385e+04 1.59611e+01 8.10930e+01 -8.88818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36638e+04 -1.50377e+04 -1.22632e+05 3.05961e+04 -9.20363e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 5.24496e+01 1.96273e-04 DD step 194414999 load imb.: force 21.3% Step Time Lambda 194415000 3888300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12797e+03 1.16235e+04 2.69851e+01 7.44464e+01 -8.93773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39460e+04 -1.49162e+04 -1.23387e+05 3.06139e+04 -9.27726e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 4.20364e+01 1.78936e-04 DD step 194419999 load imb.: force 23.3% Step Time Lambda 194420000 3888400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30325e+03 1.19789e+04 2.79791e+01 8.94181e+01 -8.92738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41807e+04 -1.51344e+04 -1.23189e+05 3.05075e+04 -9.26819e+04 Temperature Pressure (bar) Constr. rmsd 2.98794e+02 -8.74320e+00 1.95279e-04 DD step 194424999 load imb.: force 21.7% Step Time Lambda 194425000 3888500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23165e+03 1.18983e+04 6.77510e+00 7.89965e+01 -8.91908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39325e+04 -1.51070e+04 -1.23015e+05 3.07131e+04 -9.23014e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 -3.26669e+00 2.15045e-04 DD step 194429999 load imb.: force 22.2% Step Time Lambda 194430000 3888600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10991e+03 1.18769e+04 1.40809e+01 5.65917e+01 -8.89318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40656e+04 -1.49366e+04 -1.22876e+05 3.05805e+04 -9.22960e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 1.34374e+02 1.98523e-04 DD step 194434999 load imb.: force 21.8% Step Time Lambda 194435000 3888700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06989e+03 1.19105e+04 7.12780e+00 6.13056e+01 -8.96042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40607e+04 -1.50063e+04 -1.23622e+05 3.04823e+04 -9.31400e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 4.54024e+01 1.89761e-04 DD step 194439999 load imb.: force 25.5% Step Time Lambda 194440000 3888800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93935e+03 1.17054e+04 1.91428e+01 5.29634e+01 -8.92766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32673e+04 -1.48821e+04 -1.22709e+05 3.07045e+04 -9.20046e+04 Temperature Pressure (bar) Constr. rmsd 3.00723e+02 -2.59046e+01 2.00520e-04 DD step 194444999 load imb.: force 22.1% Step Time Lambda 194445000 3888900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91789e+03 1.19078e+04 1.98979e+01 7.13155e+01 -8.94105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38576e+04 -1.49867e+04 -1.23338e+05 3.06977e+04 -9.26403e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 -6.38350e+01 1.91766e-04 DD step 194449999 load imb.: force 22.2% Step Time Lambda 194450000 3889000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97827e+03 1.18549e+04 1.51013e+01 5.17229e+01 -8.93570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36139e+04 -1.47672e+04 -1.22838e+05 3.03354e+04 -9.25027e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 2.42604e+01 1.94961e-04 DD step 194454999 load imb.: force 21.9% Step Time Lambda 194455000 3889100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07035e+03 1.17317e+04 1.56350e+01 5.41484e+01 -8.92527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36003e+04 -1.49782e+04 -1.22959e+05 3.06319e+04 -9.23274e+04 Temperature Pressure (bar) Constr. rmsd 3.00012e+02 -1.05294e+00 2.02012e-04 DD step 194459999 load imb.: force 23.3% Step Time Lambda 194460000 3889200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09804e+03 1.18808e+04 1.04687e+01 5.31899e+01 -8.90690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37883e+04 -1.49244e+04 -1.22739e+05 3.06679e+04 -9.20712e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 -2.38238e+01 2.06226e-04 DD step 194464999 load imb.: force 20.6% Step Time Lambda 194465000 3889300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84809e+03 1.17083e+04 2.10679e+01 5.68422e+01 -8.95882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36030e+04 -1.48075e+04 -1.23364e+05 3.12379e+04 -9.21265e+04 Temperature Pressure (bar) Constr. rmsd 3.05947e+02 3.41657e+01 2.02352e-04 DD step 194469999 load imb.: force 20.3% Step Time Lambda 194470000 3889400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07301e+03 1.18095e+04 1.20569e+01 4.79499e+01 -8.93290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33487e+04 -1.49747e+04 -1.22710e+05 3.07216e+04 -9.19883e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 -1.91513e+00 1.96362e-04 DD step 194474999 load imb.: force 19.5% Step Time Lambda 194475000 3889500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21938e+03 1.16777e+04 1.99033e+01 4.96916e+01 -8.92379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44965e+04 -1.49844e+04 -1.23752e+05 3.10742e+04 -9.26779e+04 Temperature Pressure (bar) Constr. rmsd 3.04344e+02 3.18274e+01 1.96397e-04 DD step 194479999 load imb.: force 21.5% Step Time Lambda 194480000 3889600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07736e+03 1.17916e+04 1.61240e+01 5.68949e+01 -8.96398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39834e+04 -1.49478e+04 -1.23629e+05 3.00805e+04 -9.35485e+04 Temperature Pressure (bar) Constr. rmsd 2.94612e+02 -3.12227e+01 1.94435e-04 DD step 194484999 load imb.: force 22.4% Step Time Lambda 194485000 3889700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98190e+03 1.18133e+04 1.17930e+01 7.59449e+01 -8.95520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36326e+04 -1.50175e+04 -1.23319e+05 3.07368e+04 -9.25824e+04 Temperature Pressure (bar) Constr. rmsd 3.01040e+02 -3.44009e+01 1.92215e-04 DD step 194489999 load imb.: force 21.7% Step Time Lambda 194490000 3889800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13272e+03 1.17199e+04 2.13943e+01 4.06456e+01 -8.96308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37777e+04 -1.49852e+04 -1.23479e+05 3.09910e+04 -9.24880e+04 Temperature Pressure (bar) Constr. rmsd 3.03529e+02 2.88101e+01 2.07594e-04 DD step 194494999 load imb.: force 22.7% Step Time Lambda 194495000 3889900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13305e+03 1.17533e+04 1.67518e+01 6.58107e+01 -8.96962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36857e+04 -1.49395e+04 -1.23353e+05 3.07436e+04 -9.26089e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 6.43612e+01 2.02435e-04 DD step 194499999 load imb.: force 21.1% Step Time Lambda 194500000 3890000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10078e+03 1.17601e+04 1.31316e+01 6.04755e+01 -8.88708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38235e+04 -1.49848e+04 -1.22745e+05 3.05997e+04 -9.21450e+04 Temperature Pressure (bar) Constr. rmsd 2.99696e+02 -3.62965e+01 2.00919e-04 DD step 194504999 load imb.: force 24.0% Step Time Lambda 194505000 3890100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08022e+03 1.22338e+04 2.69120e+01 5.40026e+01 -8.95666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38879e+04 -1.51649e+04 -1.23224e+05 3.09346e+04 -9.22899e+04 Temperature Pressure (bar) Constr. rmsd 3.02977e+02 -8.48994e+01 2.04006e-04 DD step 194509999 load imb.: force 23.4% Step Time Lambda 194510000 3890200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01313e+03 1.16573e+04 1.23180e+01 5.72265e+01 -8.89409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31864e+04 -1.48348e+04 -1.22222e+05 3.04870e+04 -9.17351e+04 Temperature Pressure (bar) Constr. rmsd 2.98593e+02 1.36158e+01 1.94641e-04 DD step 194514999 load imb.: force 23.8% Step Time Lambda 194515000 3890300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12920e+03 1.18931e+04 2.14475e+01 5.63388e+01 -8.93621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35464e+04 -1.49457e+04 -1.22754e+05 3.12900e+04 -9.14641e+04 Temperature Pressure (bar) Constr. rmsd 3.06458e+02 4.70406e+01 1.96389e-04 DD step 194519999 load imb.: force 22.9% Step Time Lambda 194520000 3890400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10837e+03 1.17957e+04 1.81395e+01 5.22513e+01 -8.97734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37291e+04 -1.49427e+04 -1.23471e+05 3.07720e+04 -9.26986e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 -7.97035e+01 1.97223e-04 DD step 194524999 load imb.: force 20.8% Step Time Lambda 194525000 3890500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97966e+03 1.18270e+04 2.06022e+01 4.95076e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37981e+04 -1.50554e+04 -1.23433e+05 3.09281e+04 -9.25053e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 -1.05452e+01 1.98127e-04 DD step 194529999 load imb.: force 22.6% Step Time Lambda 194530000 3890600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97505e+03 1.17353e+04 1.75517e+01 5.81307e+01 -8.96217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34975e+04 -1.48670e+04 -1.23200e+05 3.03184e+04 -9.28817e+04 Temperature Pressure (bar) Constr. rmsd 2.96942e+02 -1.86689e+01 1.93564e-04 DD step 194534999 load imb.: force 22.1% Step Time Lambda 194535000 3890700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91372e+03 1.21200e+04 1.19690e+01 7.54543e+01 -8.90153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42743e+04 -1.50961e+04 -1.23265e+05 3.07162e+04 -9.25484e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 -1.16176e+02 1.91271e-04 DD step 194539999 load imb.: force 20.3% Step Time Lambda 194540000 3890800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09837e+03 1.19698e+04 1.82388e+01 5.41757e+01 -8.88995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41304e+04 -1.50869e+04 -1.22976e+05 3.07719e+04 -9.22043e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 2.63859e+01 1.89954e-04 DD step 194544999 load imb.: force 22.7% Step Time Lambda 194545000 3890900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08095e+03 1.18131e+04 2.62829e+01 7.44598e+01 -8.93662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33922e+04 -1.50094e+04 -1.22773e+05 3.07306e+04 -9.20424e+04 Temperature Pressure (bar) Constr. rmsd 3.00978e+02 -2.97959e+01 2.03857e-04 DD step 194549999 load imb.: force 21.1% Step Time Lambda 194550000 3891000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22596e+03 1.18716e+04 2.30550e+01 5.19943e+01 -8.91141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41641e+04 -1.50872e+04 -1.23193e+05 3.09098e+04 -9.22831e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 1.00128e+02 2.13096e-04 DD step 194554999 load imb.: force 20.7% Step Time Lambda 194555000 3891100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19748e+03 1.20657e+04 7.93677e+00 7.14181e+01 -8.97798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40866e+04 -1.51577e+04 -1.23682e+05 3.10901e+04 -9.25914e+04 Temperature Pressure (bar) Constr. rmsd 3.04500e+02 8.88196e+01 2.01712e-04 DD step 194559999 load imb.: force 23.1% Step Time Lambda 194560000 3891200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15734e+03 1.20997e+04 2.31650e+01 6.15272e+01 -8.96925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42214e+04 -1.50557e+04 -1.23628e+05 3.08979e+04 -9.27299e+04 Temperature Pressure (bar) Constr. rmsd 3.02617e+02 6.82976e+01 2.10249e-04 DD step 194564999 load imb.: force 22.1% Step Time Lambda 194565000 3891300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84251e+03 1.19450e+04 2.08586e+01 4.09805e+01 -8.96625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39545e+04 -1.49694e+04 -1.23737e+05 2.99610e+04 -9.37760e+04 Temperature Pressure (bar) Constr. rmsd 2.93442e+02 -1.54737e+02 2.00236e-04 DD step 194569999 load imb.: force 21.2% Step Time Lambda 194570000 3891400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88397e+03 1.18135e+04 5.17714e+00 5.01050e+01 -8.93063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37365e+04 -1.48473e+04 -1.23137e+05 3.06053e+04 -9.25320e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 3.10827e+01 1.87182e-04 DD step 194574999 load imb.: force 19.5% Step Time Lambda 194575000 3891500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04648e+03 1.17894e+04 2.14526e+01 6.59804e+01 -8.92199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33962e+04 -1.49170e+04 -1.22610e+05 3.06986e+04 -9.19110e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 -3.00702e+01 1.87152e-04 DD step 194579999 load imb.: force 19.4% Step Time Lambda 194580000 3891600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.20406e+04 7.45499e+00 6.97103e+01 -8.93971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42728e+04 -1.50899e+04 -1.23602e+05 3.07931e+04 -9.28093e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 5.28446e+01 2.05331e-04 DD step 194584999 load imb.: force 23.5% Step Time Lambda 194585000 3891700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99744e+03 1.18794e+04 2.23045e+01 5.91791e+01 -8.97823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.49710e+04 -1.24037e+05 3.10181e+04 -9.30185e+04 Temperature Pressure (bar) Constr. rmsd 3.03795e+02 -6.48946e+01 1.89154e-04 DD step 194589999 load imb.: force 22.0% Step Time Lambda 194590000 3891800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19621e+03 1.18316e+04 7.83788e+00 3.49030e+01 -8.87978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.51183e+04 -1.23303e+05 3.05577e+04 -9.27452e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 2.16979e+01 1.96753e-04 DD step 194594999 load imb.: force 21.9% Step Time Lambda 194595000 3891900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14196e+03 1.19174e+04 1.03685e+01 5.64585e+01 -8.95563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37997e+04 -1.49395e+04 -1.23169e+05 3.02470e+04 -9.29223e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 1.31592e+02 1.84940e-04 DD step 194599999 load imb.: force 21.6% Step Time Lambda 194600000 3892000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11761e+03 1.18669e+04 2.18628e+01 4.51190e+01 -8.93031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44214e+04 -1.50964e+04 -1.23769e+05 3.08746e+04 -9.28947e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 8.32628e+01 2.00237e-04 DD step 194604999 load imb.: force 21.3% Step Time Lambda 194605000 3892100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00518e+03 1.18632e+04 2.21514e+01 7.22250e+01 -8.91795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31550e+04 -1.50286e+04 -1.22400e+05 3.05637e+04 -9.18367e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 7.56818e+00 2.17835e-04 DD step 194609999 load imb.: force 22.2% Step Time Lambda 194610000 3892200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94335e+03 1.18929e+04 1.09861e+01 5.06586e+01 -8.95521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39463e+04 -1.50211e+04 -1.23622e+05 3.03508e+04 -9.32708e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 -7.79926e+01 1.88709e-04 DD step 194614999 load imb.: force 22.3% Step Time Lambda 194615000 3892300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89505e+03 1.19195e+04 1.10409e+01 7.41329e+01 -8.91466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39639e+04 -1.47972e+04 -1.23008e+05 3.05611e+04 -9.24468e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 6.43802e+00 2.01664e-04 DD step 194619999 load imb.: force 23.2% Step Time Lambda 194620000 3892400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10341e+03 1.18318e+04 2.51677e+01 5.33689e+01 -8.93479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40105e+04 -1.50588e+04 -1.23403e+05 3.15171e+04 -9.18864e+04 Temperature Pressure (bar) Constr. rmsd 3.08682e+02 7.18825e+01 2.01848e-04 DD step 194624999 load imb.: force 23.8% Step Time Lambda 194625000 3892500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81995e+03 1.19564e+04 2.48738e+01 5.15973e+01 -8.85406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41464e+04 -1.50325e+04 -1.22867e+05 3.03850e+04 -9.24817e+04 Temperature Pressure (bar) Constr. rmsd 2.97594e+02 3.44299e+01 1.96252e-04 DD step 194629999 load imb.: force 24.0% Step Time Lambda 194630000 3892600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95826e+03 1.18551e+04 9.13567e+00 7.56465e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39966e+04 -1.51145e+04 -1.23547e+05 3.03900e+04 -9.31566e+04 Temperature Pressure (bar) Constr. rmsd 2.97643e+02 -7.85654e+00 1.80951e-04 DD step 194634999 load imb.: force 21.3% Step Time Lambda 194635000 3892700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98343e+03 1.19840e+04 1.27276e+01 4.63019e+01 -8.93300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38098e+04 -1.49450e+04 -1.23058e+05 3.13518e+04 -9.17065e+04 Temperature Pressure (bar) Constr. rmsd 3.07063e+02 3.73619e+01 2.07018e-04 DD step 194639999 load imb.: force 20.8% Step Time Lambda 194640000 3892800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13285e+03 1.19496e+04 1.65865e+01 5.19279e+01 -8.91017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39279e+04 -1.50096e+04 -1.22888e+05 3.05640e+04 -9.23242e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -8.88029e+01 1.89162e-04 DD step 194644999 load imb.: force 22.7% Step Time Lambda 194645000 3892900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21474e+03 1.19339e+04 1.51185e+01 6.38121e+01 -8.93691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41837e+04 -1.50149e+04 -1.23340e+05 3.09548e+04 -9.23853e+04 Temperature Pressure (bar) Constr. rmsd 3.03175e+02 3.34906e+01 2.05045e-04 DD step 194649999 load imb.: force 22.7% Step Time Lambda 194650000 3893000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95011e+03 1.17433e+04 1.09585e+01 4.88406e+01 -8.95139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38891e+04 -1.49831e+04 -1.23633e+05 3.04495e+04 -9.31833e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 -2.08196e+01 1.82216e-04 DD step 194654999 load imb.: force 25.0% Step Time Lambda 194655000 3893100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12632e+03 1.17921e+04 1.55338e+01 5.40681e+01 -8.94348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35838e+04 -1.49791e+04 -1.23010e+05 3.04529e+04 -9.25567e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 -4.89475e+01 1.97972e-04 DD step 194659999 load imb.: force 24.5% Step Time Lambda 194660000 3893200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96166e+03 1.18030e+04 1.59093e+01 6.09494e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36813e+04 -1.49672e+04 -1.22999e+05 3.03065e+04 -9.26928e+04 Temperature Pressure (bar) Constr. rmsd 2.96825e+02 -2.49168e+01 1.95076e-04 DD step 194664999 load imb.: force 22.1% Step Time Lambda 194665000 3893300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30916e+03 1.18696e+04 1.53982e+01 5.43932e+01 -8.96270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43309e+04 -1.51055e+04 -1.23815e+05 3.05728e+04 -9.32421e+04 Temperature Pressure (bar) Constr. rmsd 2.99433e+02 7.16768e+01 1.92769e-04 DD step 194669999 load imb.: force 27.8% Step Time Lambda 194670000 3893400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13823e+03 1.17504e+04 1.06873e+01 8.17003e+01 -8.90699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38631e+04 -1.51267e+04 -1.23079e+05 3.06338e+04 -9.24450e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 4.62465e+01 1.87627e-04 DD step 194674999 load imb.: force 20.6% Step Time Lambda 194675000 3893500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10644e+03 1.19259e+04 1.12654e+01 7.37522e+01 -8.95702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.50328e+04 -1.23360e+05 3.01777e+04 -9.31825e+04 Temperature Pressure (bar) Constr. rmsd 2.95563e+02 -8.85090e+01 1.91118e-04 DD step 194679999 load imb.: force 20.4% Step Time Lambda 194680000 3893600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98819e+03 1.21962e+04 1.46910e+01 6.76658e+01 -8.94378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41094e+04 -1.51145e+04 -1.23395e+05 3.06920e+04 -9.27029e+04 Temperature Pressure (bar) Constr. rmsd 3.00601e+02 -2.96385e+01 1.84996e-04 DD step 194684999 load imb.: force 22.3% Step Time Lambda 194685000 3893700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87038e+03 1.19209e+04 7.01610e+00 5.87671e+01 -8.86309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38785e+04 -1.51172e+04 -1.22770e+05 3.09779e+04 -9.17917e+04 Temperature Pressure (bar) Constr. rmsd 3.03400e+02 2.41447e+01 2.05761e-04 DD step 194689999 load imb.: force 21.9% Step Time Lambda 194690000 3893800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.19213e+04 1.74952e+01 7.07373e+01 -8.90260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44044e+04 -1.49608e+04 -1.23376e+05 3.04077e+04 -9.29685e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 5.78829e+01 1.89763e-04 DD step 194694999 load imb.: force 23.5% Step Time Lambda 194695000 3893900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87747e+03 1.19071e+04 2.31986e+01 8.56460e+01 -8.98540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39104e+04 -1.51099e+04 -1.23981e+05 3.03795e+04 -9.36014e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 -4.43708e+01 1.92102e-04 DD step 194699999 load imb.: force 23.1% Step Time Lambda 194700000 3894000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88709e+03 1.17174e+04 2.15383e+01 4.67006e+01 -8.88369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33878e+04 -1.48964e+04 -1.22448e+05 3.10639e+04 -9.13844e+04 Temperature Pressure (bar) Constr. rmsd 3.04244e+02 -1.66449e+01 1.98333e-04 DD step 194704999 load imb.: force 21.6% Step Time Lambda 194705000 3894100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95847e+03 1.19468e+04 6.94564e+00 7.79958e+01 -8.91170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37297e+04 -1.50599e+04 -1.22916e+05 3.06461e+04 -9.22704e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 2.72194e+01 1.95619e-04 DD step 194709999 load imb.: force 21.3% Step Time Lambda 194710000 3894200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12266e+03 1.19422e+04 2.08476e+01 4.96653e+01 -8.93729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39868e+04 -1.49936e+04 -1.23218e+05 3.04606e+04 -9.27573e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 -9.67031e+01 1.95685e-04 DD step 194714999 load imb.: force 25.9% Step Time Lambda 194715000 3894300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98839e+03 1.18067e+04 1.67726e+01 1.01886e+02 -8.92966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36636e+04 -1.50102e+04 -1.23057e+05 3.04748e+04 -9.25818e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 -1.58487e+01 1.87262e-04 DD step 194719999 load imb.: force 21.3% Step Time Lambda 194720000 3894400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18311e+03 1.21629e+04 1.29813e+01 8.14150e+01 -8.97910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43942e+04 -1.51492e+04 -1.23894e+05 3.11322e+04 -9.27618e+04 Temperature Pressure (bar) Constr. rmsd 3.04912e+02 2.93962e+01 1.95509e-04 DD step 194724999 load imb.: force 21.5% Step Time Lambda 194725000 3894500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14351e+03 1.19644e+04 1.19269e+01 8.54767e+01 -8.94082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45594e+04 -1.50969e+04 -1.23859e+05 3.03867e+04 -9.34725e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 5.78154e+00 1.88545e-04 DD step 194729999 load imb.: force 20.8% Step Time Lambda 194730000 3894600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09742e+03 1.17868e+04 1.33817e+01 5.21841e+01 -8.95308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37778e+04 -1.50536e+04 -1.23412e+05 3.04028e+04 -9.30097e+04 Temperature Pressure (bar) Constr. rmsd 2.97768e+02 -6.17724e+01 1.96137e-04 DD step 194734999 load imb.: force 23.4% Step Time Lambda 194735000 3894700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00918e+03 1.20410e+04 8.92225e+00 7.50932e+01 -8.98913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41932e+04 -1.49928e+04 -1.23943e+05 3.11240e+04 -9.28192e+04 Temperature Pressure (bar) Constr. rmsd 3.04831e+02 7.11043e+01 1.99880e-04 DD step 194739999 load imb.: force 21.2% Step Time Lambda 194740000 3894800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93345e+03 1.19987e+04 2.03316e+01 5.92163e+01 -8.96497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36308e+04 -1.49075e+04 -1.23176e+05 3.04987e+04 -9.26776e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 -1.50796e+00 1.96458e-04 DD step 194744999 load imb.: force 25.1% Step Time Lambda 194745000 3894900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11082e+03 1.18233e+04 2.75253e+01 6.38029e+01 -8.89705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39977e+04 -1.49633e+04 -1.22906e+05 3.05810e+04 -9.23250e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 2.55486e+00 2.03769e-04 DD step 194749999 load imb.: force 21.7% Step Time Lambda 194750000 3895000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10918e+03 1.18633e+04 1.94085e+01 5.14720e+01 -8.91559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37556e+04 -1.49776e+04 -1.22846e+05 3.01149e+04 -9.27309e+04 Temperature Pressure (bar) Constr. rmsd 2.94949e+02 -1.81518e+01 1.87092e-04 DD step 194754999 load imb.: force 21.4% Step Time Lambda 194755000 3895100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25951e+03 1.19146e+04 1.66780e+01 5.74166e+01 -8.97054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36104e+04 -1.50860e+04 -1.23154e+05 3.06416e+04 -9.25121e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 -1.33423e+01 1.92126e-04 DD step 194759999 load imb.: force 24.8% Step Time Lambda 194760000 3895200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07829e+03 1.17453e+04 2.31766e+01 5.59131e+01 -8.93061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30298e+04 -1.49019e+04 -1.22335e+05 3.08741e+04 -9.14611e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 7.84319e+01 1.99983e-04 DD step 194764999 load imb.: force 21.9% Step Time Lambda 194765000 3895300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98774e+03 1.19955e+04 2.46858e+01 4.96989e+01 -8.93086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39096e+04 -1.50864e+04 -1.23247e+05 3.06849e+04 -9.25620e+04 Temperature Pressure (bar) Constr. rmsd 3.00532e+02 -8.00127e+01 1.95335e-04 DD step 194769999 load imb.: force 23.6% Step Time Lambda 194770000 3895400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94418e+03 1.17609e+04 1.67040e+01 4.97675e+01 -8.95148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37904e+04 -1.47158e+04 -1.23249e+05 3.07096e+04 -9.25397e+04 Temperature Pressure (bar) Constr. rmsd 3.00773e+02 4.94498e+01 1.95445e-04 DD step 194774999 load imb.: force 19.9% Step Time Lambda 194775000 3895500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03220e+03 1.21395e+04 2.81638e+01 5.86916e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.51035e+04 -1.24106e+05 3.09119e+04 -9.31946e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 9.75788e+01 1.88810e-04 DD step 194779999 load imb.: force 23.0% Step Time Lambda 194780000 3895600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00140e+03 1.20551e+04 2.64767e+01 4.94704e+01 -8.90597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38084e+04 -1.50762e+04 -1.22812e+05 3.07560e+04 -9.20559e+04 Temperature Pressure (bar) Constr. rmsd 3.01228e+02 1.67574e+01 1.90019e-04 DD step 194784999 load imb.: force 21.9% Step Time Lambda 194785000 3895700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05599e+03 1.17243e+04 1.09927e+01 9.14450e+01 -8.93338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36626e+04 -1.48168e+04 -1.22930e+05 3.06185e+04 -9.23120e+04 Temperature Pressure (bar) Constr. rmsd 2.99881e+02 -2.71038e+01 2.01862e-04 DD step 194789999 load imb.: force 22.3% Step Time Lambda 194790000 3895800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99004e+03 1.19864e+04 1.14624e+01 8.95667e+01 -8.95335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38098e+04 -1.50954e+04 -1.23361e+05 3.06533e+04 -9.27080e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 7.30129e+01 2.08468e-04 DD step 194794999 load imb.: force 21.9% Step Time Lambda 194795000 3895900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20163e+03 1.18747e+04 1.11285e+01 4.51930e+01 -8.90960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37675e+04 -1.50429e+04 -1.22774e+05 3.07143e+04 -9.20595e+04 Temperature Pressure (bar) Constr. rmsd 3.00819e+02 -4.64393e+01 1.86117e-04 DD step 194799999 load imb.: force 22.1% Step Time Lambda 194800000 3896000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02564e+03 1.18706e+04 2.09695e+01 4.71876e+01 -8.90748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38187e+04 -1.49359e+04 -1.22865e+05 3.07489e+04 -9.21161e+04 Temperature Pressure (bar) Constr. rmsd 3.01158e+02 -1.68126e+01 1.94383e-04 DD step 194804999 load imb.: force 22.7% Step Time Lambda 194805000 3896100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03356e+03 1.18916e+04 1.34774e+01 7.25177e+01 -8.88278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41709e+04 -1.49831e+04 -1.22971e+05 3.01713e+04 -9.27994e+04 Temperature Pressure (bar) Constr. rmsd 2.95501e+02 4.60974e+01 1.95708e-04 DD step 194809999 load imb.: force 25.5% Step Time Lambda 194810000 3896200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25706e+03 1.17878e+04 2.28690e+01 6.09049e+01 -8.90068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38877e+04 -1.51629e+04 -1.22929e+05 3.06340e+04 -9.22948e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -5.65591e+01 1.97500e-04 DD step 194814999 load imb.: force 22.3% Step Time Lambda 194815000 3896300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18751e+03 1.17620e+04 1.55760e+01 7.11680e+01 -8.94990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41560e+04 -1.50124e+04 -1.23631e+05 3.03231e+04 -9.33081e+04 Temperature Pressure (bar) Constr. rmsd 2.96988e+02 7.58983e+01 1.96837e-04 DD step 194819999 load imb.: force 24.8% Step Time Lambda 194820000 3896400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10303e+03 1.20027e+04 1.53688e+01 6.06282e+01 -8.88297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45546e+04 -1.50408e+04 -1.23243e+05 3.07989e+04 -9.24445e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 2.43906e+01 2.01022e-04 DD step 194824999 load imb.: force 23.1% Step Time Lambda 194825000 3896500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14826e+03 1.19893e+04 1.49587e+01 4.69402e+01 -8.92857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39617e+04 -1.50864e+04 -1.23134e+05 3.06755e+04 -9.24588e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 1.11932e+02 2.00592e-04 DD step 194829999 load imb.: force 23.4% Step Time Lambda 194830000 3896600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05502e+03 1.20733e+04 1.69953e+01 6.42975e+01 -8.91163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42529e+04 -1.50804e+04 -1.23240e+05 3.10746e+04 -9.21655e+04 Temperature Pressure (bar) Constr. rmsd 3.04348e+02 -2.78479e+01 2.02476e-04 Writing checkpoint, step 194833990 at Wed Apr 8 04:37:38 2015 DD step 194834999 load imb.: force 19.7% Step Time Lambda 194835000 3896700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19897e+03 1.17807e+04 1.77795e+01 6.26226e+01 -8.92764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38751e+04 -1.50184e+04 -1.23110e+05 3.06569e+04 -9.24529e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -1.70075e+01 1.98594e-04 DD step 194839999 load imb.: force 22.0% Step Time Lambda 194840000 3896800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80895e+03 1.20093e+04 7.71322e+00 6.19913e+01 -8.87839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44907e+04 -1.50648e+04 -1.23452e+05 3.07851e+04 -9.26664e+04 Temperature Pressure (bar) Constr. rmsd 3.01512e+02 8.24764e+01 1.92339e-04 DD step 194844999 load imb.: force 21.6% Step Time Lambda 194845000 3896900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25282e+03 1.18958e+04 2.13357e+01 5.20414e+01 -8.94698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43716e+04 -1.49549e+04 -1.23574e+05 3.09076e+04 -9.26668e+04 Temperature Pressure (bar) Constr. rmsd 3.02712e+02 -3.68093e+01 1.87984e-04 DD step 194849999 load imb.: force 21.9% Step Time Lambda 194850000 3897000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06472e+03 1.17046e+04 1.52212e+01 5.09176e+01 -8.93994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37898e+04 -1.49966e+04 -1.23350e+05 3.01125e+04 -9.32378e+04 Temperature Pressure (bar) Constr. rmsd 2.94925e+02 -2.16405e+01 1.87857e-04 DD step 194854999 load imb.: force 20.4% Step Time Lambda 194855000 3897100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27998e+03 1.18974e+04 9.16457e+00 6.07449e+01 -9.00565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38710e+04 -1.50829e+04 -1.23763e+05 3.11766e+04 -9.25865e+04 Temperature Pressure (bar) Constr. rmsd 3.05347e+02 -1.26700e+02 2.05827e-04 DD step 194859999 load imb.: force 19.7% Step Time Lambda 194860000 3897200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04329e+03 1.18176e+04 1.51153e+01 5.73340e+01 -8.90169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37383e+04 -1.48642e+04 -1.22686e+05 3.11838e+04 -9.15024e+04 Temperature Pressure (bar) Constr. rmsd 3.05417e+02 -2.06307e+01 1.99847e-04 DD step 194864999 load imb.: force 21.7% Step Time Lambda 194865000 3897300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98672e+03 1.20555e+04 1.75266e+01 6.11084e+01 -8.91929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.50510e+04 -1.23377e+05 3.07120e+04 -9.26654e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 -1.42535e+01 2.10206e-04 DD step 194869999 load imb.: force 20.7% Step Time Lambda 194870000 3897400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09086e+03 1.18837e+04 1.58626e+01 6.80384e+01 -8.88049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42805e+04 -1.50411e+04 -1.23068e+05 3.06575e+04 -9.24106e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 9.59016e+01 2.04650e-04 DD step 194874999 load imb.: force 23.9% Step Time Lambda 194875000 3897500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95059e+03 1.20519e+04 8.79735e+00 4.84335e+01 -8.92207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40747e+04 -1.51615e+04 -1.23397e+05 3.02996e+04 -9.30975e+04 Temperature Pressure (bar) Constr. rmsd 2.96758e+02 3.80793e+01 1.85644e-04 DD step 194879999 load imb.: force 20.0% Step Time Lambda 194880000 3897600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05650e+03 1.16432e+04 1.26201e+01 5.78149e+01 -8.92156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38084e+04 -1.49226e+04 -1.23176e+05 3.04806e+04 -9.26958e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 -8.05900e+00 1.89359e-04 DD step 194884999 load imb.: force 20.9% Step Time Lambda 194885000 3897700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89796e+03 1.19848e+04 1.51559e+01 5.52208e+01 -8.91426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44117e+04 -1.50028e+04 -1.23604e+05 3.07119e+04 -9.28920e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 -1.27084e+02 2.09869e-04 DD step 194889999 load imb.: force 24.4% Step Time Lambda 194890000 3897800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85192e+03 1.18395e+04 2.26378e+01 5.79381e+01 -8.89129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35804e+04 -1.48583e+04 -1.22580e+05 3.10792e+04 -9.15003e+04 Temperature Pressure (bar) Constr. rmsd 3.04393e+02 9.51069e+01 2.12662e-04 DD step 194894999 load imb.: force 21.6% Step Time Lambda 194895000 3897900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98623e+03 1.18120e+04 2.03780e+01 4.34377e+01 -8.88540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40400e+04 -1.49492e+04 -1.22981e+05 3.13154e+04 -9.16657e+04 Temperature Pressure (bar) Constr. rmsd 3.06706e+02 3.94999e-01 2.06500e-04 DD step 194899999 load imb.: force 20.2% Step Time Lambda 194900000 3898000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14702e+03 1.18482e+04 2.31138e+01 3.67471e+01 -8.97408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34785e+04 -1.50781e+04 -1.23242e+05 3.07157e+04 -9.25267e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 -9.05436e+01 1.96277e-04 DD step 194904999 load imb.: force 21.9% Step Time Lambda 194905000 3898100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02993e+03 1.19259e+04 7.86581e+00 5.42608e+01 -8.95313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40384e+04 -1.50663e+04 -1.23618e+05 3.02872e+04 -9.33308e+04 Temperature Pressure (bar) Constr. rmsd 2.96636e+02 -2.20497e+01 1.93786e-04 DD step 194909999 load imb.: force 23.8% Step Time Lambda 194910000 3898200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98061e+03 1.18335e+04 1.46477e+01 4.40751e+01 -8.86270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38088e+04 -1.47782e+04 -1.22341e+05 3.08159e+04 -9.15252e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 -4.82412e+01 2.01230e-04 DD step 194914999 load imb.: force 20.8% Step Time Lambda 194915000 3898300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16100e+03 1.19081e+04 1.36700e+01 6.50273e+01 -8.89017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42241e+04 -1.50682e+04 -1.23046e+05 3.11834e+04 -9.18629e+04 Temperature Pressure (bar) Constr. rmsd 3.05413e+02 1.20361e+02 2.03195e-04 DD step 194919999 load imb.: force 21.0% Step Time Lambda 194920000 3898400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91704e+03 1.20458e+04 1.91609e+01 5.51010e+01 -8.98562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36211e+04 -1.50774e+04 -1.23518e+05 3.12350e+04 -9.22826e+04 Temperature Pressure (bar) Constr. rmsd 3.05919e+02 -9.66718e-01 2.00246e-04 DD step 194924999 load imb.: force 20.3% Step Time Lambda 194925000 3898500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90772e+03 1.19453e+04 1.35488e+01 8.73352e+01 -8.88053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44286e+04 -1.50384e+04 -1.23318e+05 3.06135e+04 -9.27050e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 4.47266e+00 1.95175e-04 DD step 194929999 load imb.: force 21.6% Step Time Lambda 194930000 3898600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79319e+03 1.19198e+04 2.55505e+01 6.45499e+01 -8.96271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47175e+04 -1.50295e+04 -1.24571e+05 3.07715e+04 -9.37995e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 1.17553e+02 1.99402e-04 DD step 194934999 load imb.: force 23.9% Step Time Lambda 194935000 3898700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19196e+03 1.20507e+04 2.43439e+01 4.48613e+01 -8.95118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40434e+04 -1.50793e+04 -1.23323e+05 3.03331e+04 -9.29895e+04 Temperature Pressure (bar) Constr. rmsd 2.97086e+02 -1.99341e+01 2.02068e-04 DD step 194939999 load imb.: force 21.5% Step Time Lambda 194940000 3898800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01792e+03 1.19043e+04 1.09722e+01 5.29982e+01 -8.91647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38422e+04 -1.49008e+04 -1.22922e+05 3.10814e+04 -9.18401e+04 Temperature Pressure (bar) Constr. rmsd 3.04415e+02 -2.83551e+00 1.98268e-04 DD step 194944999 load imb.: force 21.8% Step Time Lambda 194945000 3898900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01737e+03 1.17356e+04 1.42890e+01 5.88978e+01 -8.88036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31691e+04 -1.48323e+04 -1.21979e+05 3.09039e+04 -9.10749e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 -5.10547e+00 2.14572e-04 DD step 194949999 load imb.: force 20.7% Step Time Lambda 194950000 3899000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04165e+03 1.18305e+04 2.18678e+01 7.26146e+01 -8.89462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38509e+04 -1.49048e+04 -1.22735e+05 3.08067e+04 -9.19285e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 2.01320e+01 1.94503e-04 DD step 194954999 load imb.: force 24.2% Step Time Lambda 194955000 3899100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00539e+03 1.19517e+04 2.36786e+01 5.70684e+01 -8.91738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41115e+04 -1.52050e+04 -1.23452e+05 3.09041e+04 -9.25483e+04 Temperature Pressure (bar) Constr. rmsd 3.02678e+02 -1.84763e+01 2.00842e-04 DD step 194959999 load imb.: force 21.5% Step Time Lambda 194960000 3899200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21539e+03 1.20576e+04 2.98353e+01 4.64713e+01 -8.92064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41963e+04 -1.51677e+04 -1.23221e+05 3.10739e+04 -9.21472e+04 Temperature Pressure (bar) Constr. rmsd 3.04341e+02 -2.14425e+01 2.13459e-04 DD step 194964999 load imb.: force 21.9% Step Time Lambda 194965000 3899300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08049e+03 1.18694e+04 2.27365e+01 4.02219e+01 -8.96760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40423e+04 -1.49538e+04 -1.23659e+05 3.08855e+04 -9.27737e+04 Temperature Pressure (bar) Constr. rmsd 3.02496e+02 5.40996e+01 2.00759e-04 DD step 194969999 load imb.: force 21.3% Step Time Lambda 194970000 3899400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99938e+03 1.19778e+04 1.43109e+01 4.62780e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41546e+04 -1.50910e+04 -1.23512e+05 3.05190e+04 -9.29929e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 1.88864e+01 1.92299e-04 DD step 194974999 load imb.: force 24.7% Step Time Lambda 194975000 3899500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02130e+03 1.19927e+04 1.18243e+01 5.83176e+01 -8.93947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41927e+04 -1.52593e+04 -1.23763e+05 3.06670e+04 -9.30955e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 -2.22876e+01 2.04103e-04 DD step 194979999 load imb.: force 22.1% Step Time Lambda 194980000 3899600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16133e+03 1.20569e+04 2.23852e+01 5.41605e+01 -8.95175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38849e+04 -1.51012e+04 -1.23209e+05 3.07235e+04 -9.24854e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 3.56463e+01 1.86975e-04 DD step 194984999 load imb.: force 21.0% Step Time Lambda 194985000 3899700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03495e+03 1.17004e+04 1.14956e+01 5.25790e+01 -8.92988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36306e+04 -1.49990e+04 -1.23129e+05 3.06238e+04 -9.25052e+04 Temperature Pressure (bar) Constr. rmsd 2.99933e+02 1.44435e+01 2.08867e-04 DD step 194989999 load imb.: force 20.7% Step Time Lambda 194990000 3899800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03089e+03 1.21400e+04 1.10469e+01 5.33737e+01 -8.98006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39465e+04 -1.50902e+04 -1.23602e+05 2.99797e+04 -9.36223e+04 Temperature Pressure (bar) Constr. rmsd 2.93625e+02 1.08863e+01 1.96560e-04 DD step 194994999 load imb.: force 22.0% Step Time Lambda 194995000 3899900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99023e+03 1.17174e+04 2.18053e+01 4.73022e+01 -8.93881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34566e+04 -1.48876e+04 -1.22956e+05 3.02230e+04 -9.27327e+04 Temperature Pressure (bar) Constr. rmsd 2.96007e+02 7.96358e+01 1.91376e-04 DD step 194999999 load imb.: force 22.8% Step Time Lambda 195000000 3900000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24221e+03 1.16672e+04 1.62199e+01 6.30010e+01 -8.90669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36662e+04 -1.50678e+04 -1.22812e+05 3.03062e+04 -9.25061e+04 Temperature Pressure (bar) Constr. rmsd 2.96822e+02 2.46813e-01 2.00732e-04 DD step 195004999 load imb.: force 22.7% Step Time Lambda 195005000 3900100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84977e+03 1.20955e+04 2.23132e+01 7.46384e+01 -8.91623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42742e+04 -1.50800e+04 -1.23474e+05 3.09153e+04 -9.25588e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 -5.42039e+01 2.07763e-04 DD step 195009999 load imb.: force 21.2% Step Time Lambda 195010000 3900200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11981e+03 1.18935e+04 1.35905e+01 6.54242e+01 -8.91118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41471e+04 -1.50276e+04 -1.23194e+05 3.06333e+04 -9.25609e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 1.07572e+02 1.93468e-04 DD step 195014999 load imb.: force 19.6% Step Time Lambda 195015000 3900300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04603e+03 1.21140e+04 1.03610e+01 7.06014e+01 -8.91984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46196e+04 -1.51778e+04 -1.23755e+05 3.07485e+04 -9.30062e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 2.81375e+01 1.94340e-04 DD step 195019999 load imb.: force 20.2% Step Time Lambda 195020000 3900400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05339e+03 1.17354e+04 1.51947e+01 5.30425e+01 -8.93535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39819e+04 -1.49143e+04 -1.23393e+05 3.12199e+04 -9.21728e+04 Temperature Pressure (bar) Constr. rmsd 3.05771e+02 2.35296e+00 1.90311e-04 DD step 195024999 load imb.: force 23.0% Step Time Lambda 195025000 3900500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34470e+03 1.19236e+04 1.53898e+01 7.60124e+01 -8.92217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37822e+04 -1.51654e+04 -1.22810e+05 3.05867e+04 -9.22230e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -6.38048e+01 1.99711e-04 DD step 195029999 load imb.: force 23.1% Step Time Lambda 195030000 3900600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11243e+03 1.19497e+04 9.74495e+00 6.53822e+01 -8.91584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40018e+04 -1.50290e+04 -1.23052e+05 3.09399e+04 -9.21121e+04 Temperature Pressure (bar) Constr. rmsd 3.03028e+02 1.33284e+02 1.97728e-04 DD step 195034999 load imb.: force 21.0% Step Time Lambda 195035000 3900700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10083e+03 1.19396e+04 1.02224e+01 5.32602e+01 -8.98064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.50912e+04 -1.23589e+05 3.05859e+04 -9.30036e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -5.66027e+01 1.90557e-04 DD step 195039999 load imb.: force 22.7% Step Time Lambda 195040000 3900800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19057e+03 1.20120e+04 1.85751e+01 4.14671e+01 -8.89056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49661e+04 -1.51103e+04 -1.23719e+05 3.05097e+04 -9.32096e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 1.34904e+02 1.94436e-04 DD step 195044999 load imb.: force 22.4% Step Time Lambda 195045000 3900900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97423e+03 1.19182e+04 2.54930e+01 7.84342e+01 -8.91364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35981e+04 -1.50999e+04 -1.22838e+05 3.04978e+04 -9.23402e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -1.41636e+01 1.91298e-04 DD step 195049999 load imb.: force 20.9% Step Time Lambda 195050000 3901000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26242e+03 1.19498e+04 1.96998e+01 6.77753e+01 -8.95789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38726e+04 -1.50255e+04 -1.23177e+05 3.03616e+04 -9.28157e+04 Temperature Pressure (bar) Constr. rmsd 2.97365e+02 -4.38134e+01 1.90267e-04 DD step 195054999 load imb.: force 22.1% Step Time Lambda 195055000 3901100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13208e+03 1.21913e+04 1.99813e+01 4.50177e+01 -8.98432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46173e+04 -1.52082e+04 -1.24280e+05 3.06614e+04 -9.36189e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 4.77314e+01 1.87555e-04 DD step 195059999 load imb.: force 24.4% Step Time Lambda 195060000 3901200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84982e+03 1.19896e+04 1.93289e+01 5.85334e+01 -8.95265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41412e+04 -1.51967e+04 -1.23947e+05 3.08077e+04 -9.31393e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -4.50461e+01 2.05365e-04 DD step 195064999 load imb.: force 21.9% Step Time Lambda 195065000 3901300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06962e+03 1.16593e+04 2.89021e+01 6.48276e+01 -8.89001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39623e+04 -1.47507e+04 -1.22790e+05 3.10098e+04 -9.17807e+04 Temperature Pressure (bar) Constr. rmsd 3.03713e+02 3.32614e+01 2.10293e-04 DD step 195069999 load imb.: force 20.4% Step Time Lambda 195070000 3901400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01903e+03 1.17532e+04 1.98908e+01 6.25003e+01 -8.92124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44894e+04 -1.51132e+04 -1.23960e+05 3.05774e+04 -9.33828e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 6.58146e+01 1.86110e-04 DD step 195074999 load imb.: force 21.8% Step Time Lambda 195075000 3901500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89851e+03 1.19017e+04 2.51020e+01 4.73253e+01 -8.96399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35672e+04 -1.50214e+04 -1.23356e+05 3.03473e+04 -9.30085e+04 Temperature Pressure (bar) Constr. rmsd 2.97225e+02 -3.74613e+01 1.93829e-04 DD step 195079999 load imb.: force 22.5% Step Time Lambda 195080000 3901600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95815e+03 1.21973e+04 1.29817e+01 4.35707e+01 -8.89474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40871e+04 -1.51298e+04 -1.22952e+05 3.03306e+04 -9.26217e+04 Temperature Pressure (bar) Constr. rmsd 2.97061e+02 3.30998e+01 1.92969e-04 DD step 195084999 load imb.: force 21.7% Step Time Lambda 195085000 3901700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12151e+03 1.18424e+04 2.12263e+01 5.33005e+01 -8.93279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38402e+04 -1.50654e+04 -1.23195e+05 3.06755e+04 -9.25196e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -6.88754e+01 1.87044e-04 DD step 195089999 load imb.: force 19.8% Step Time Lambda 195090000 3901800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12904e+03 1.16972e+04 8.01496e+00 5.35046e+01 -8.95284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37928e+04 -1.49933e+04 -1.23427e+05 3.04957e+04 -9.29309e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 1.83906e+02 2.01544e-04 DD step 195094999 load imb.: force 21.9% Step Time Lambda 195095000 3901900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17986e+03 1.18459e+04 1.45001e+01 7.61285e+01 -8.89489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37535e+04 -1.49931e+04 -1.22579e+05 3.09516e+04 -9.16277e+04 Temperature Pressure (bar) Constr. rmsd 3.03143e+02 -1.06472e+02 1.95746e-04 DD step 195099999 load imb.: force 19.5% Step Time Lambda 195100000 3902000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05757e+03 1.18409e+04 1.43033e+01 4.57642e+01 -8.92192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37700e+04 -1.49370e+04 -1.22968e+05 3.02996e+04 -9.26682e+04 Temperature Pressure (bar) Constr. rmsd 2.96757e+02 -1.34034e+02 1.95837e-04 DD step 195104999 load imb.: force 25.2% Step Time Lambda 195105000 3902100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00945e+03 1.16156e+04 2.67406e+01 5.48777e+01 -8.98181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33385e+04 -1.49137e+04 -1.23364e+05 3.06820e+04 -9.26816e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -5.65038e+01 1.86308e-04 DD step 195109999 load imb.: force 25.3% Step Time Lambda 195110000 3902200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03668e+03 1.17909e+04 1.38111e+01 4.24808e+01 -8.87509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.50858e+04 -1.23235e+05 3.04971e+04 -9.27384e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 4.57137e+01 2.00916e-04 DD step 195114999 load imb.: force 23.1% Step Time Lambda 195115000 3902300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04024e+03 1.18445e+04 1.33288e+01 5.74355e+01 -8.92644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.51615e+04 -1.23690e+05 3.05873e+04 -9.31024e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -6.31354e+00 2.05262e-04 DD step 195119999 load imb.: force 24.4% Step Time Lambda 195120000 3902400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99869e+03 1.19537e+04 1.18568e+01 4.34091e+01 -8.94346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44969e+04 -1.51360e+04 -1.24060e+05 3.03747e+04 -9.36851e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 1.81503e+01 1.99920e-04 DD step 195124999 load imb.: force 23.0% Step Time Lambda 195125000 3902500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03672e+03 1.17421e+04 2.07354e+01 6.00507e+01 -8.90658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33442e+04 -1.48793e+04 -1.22430e+05 3.02698e+04 -9.21599e+04 Temperature Pressure (bar) Constr. rmsd 2.96465e+02 -1.17882e+02 1.92650e-04 DD step 195129999 load imb.: force 20.5% Step Time Lambda 195130000 3902600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03349e+03 1.21312e+04 4.42111e+00 6.61376e+01 -8.96282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40361e+04 -1.50545e+04 -1.23484e+05 3.05200e+04 -9.29636e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 3.86200e+01 1.96299e-04 DD step 195134999 load imb.: force 22.4% Step Time Lambda 195135000 3902700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11351e+03 1.16143e+04 2.69070e+01 6.55088e+01 -8.92119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36220e+04 -1.49683e+04 -1.22982e+05 3.07985e+04 -9.21835e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 2.45287e+01 1.95013e-04 DD step 195139999 load imb.: force 21.8% Step Time Lambda 195140000 3902800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07286e+03 1.20227e+04 2.09064e+01 3.97133e+01 -8.88049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38894e+04 -1.50049e+04 -1.22543e+05 3.09526e+04 -9.15904e+04 Temperature Pressure (bar) Constr. rmsd 3.03154e+02 1.81614e+01 2.04312e-04 DD step 195144999 load imb.: force 21.2% Step Time Lambda 195145000 3902900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20486e+03 1.19942e+04 6.28302e+00 5.53803e+01 -8.95196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40332e+04 -1.51166e+04 -1.23409e+05 3.07982e+04 -9.26105e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 -1.90392e+01 1.94637e-04 DD step 195149999 load imb.: force 22.1% Step Time Lambda 195150000 3903000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99612e+03 1.19749e+04 1.02912e+01 6.25843e+01 -8.89626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43428e+04 -1.51535e+04 -1.23415e+05 3.06999e+04 -9.27152e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 7.75547e+01 2.01514e-04 DD step 195154999 load imb.: force 21.0% Step Time Lambda 195155000 3903100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13442e+03 1.21895e+04 2.06667e+01 4.19978e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44292e+04 -1.52116e+04 -1.23396e+05 3.13537e+04 -9.20420e+04 Temperature Pressure (bar) Constr. rmsd 3.07082e+02 8.74971e+01 2.05550e-04 DD step 195159999 load imb.: force 22.0% Step Time Lambda 195160000 3903200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84577e+03 1.21619e+04 1.64666e+01 7.47687e+01 -8.90537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42112e+04 -1.51301e+04 -1.23296e+05 3.08804e+04 -9.24157e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 4.97084e+00 1.95656e-04 DD step 195164999 load imb.: force 23.1% Step Time Lambda 195165000 3903300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00567e+03 1.19796e+04 2.17040e+01 6.57124e+01 -8.90532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39183e+04 -1.51532e+04 -1.23052e+05 3.10801e+04 -9.19720e+04 Temperature Pressure (bar) Constr. rmsd 3.04402e+02 -4.13326e+00 1.88122e-04 DD step 195169999 load imb.: force 23.4% Step Time Lambda 195170000 3903400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18961e+03 1.20844e+04 1.51703e+01 5.43044e+01 -8.94871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37305e+04 -1.50434e+04 -1.22917e+05 3.02758e+04 -9.26417e+04 Temperature Pressure (bar) Constr. rmsd 2.96524e+02 -9.77136e+00 1.93516e-04 DD step 195174999 load imb.: force 21.4% Step Time Lambda 195175000 3903500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01643e+03 1.19322e+04 1.34228e+01 5.39128e+01 -8.89357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34161e+04 -1.49382e+04 -1.22274e+05 3.05457e+04 -9.17284e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 -2.93542e+00 2.03486e-04 DD step 195179999 load imb.: force 21.7% Step Time Lambda 195180000 3903600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86702e+03 1.17037e+04 8.48507e+00 5.56818e+01 -8.88155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38617e+04 -1.47987e+04 -1.22841e+05 3.08500e+04 -9.19910e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 -3.29969e+01 1.90169e-04 DD step 195184999 load imb.: force 26.3% Step Time Lambda 195185000 3903700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16868e+03 1.17313e+04 8.84682e+00 5.89483e+01 -8.87136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40977e+04 -1.50360e+04 -1.22880e+05 3.08034e+04 -9.20762e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 5.61794e+01 1.98372e-04 DD step 195189999 load imb.: force 20.6% Step Time Lambda 195190000 3903800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92683e+03 1.17660e+04 1.55410e+01 5.06297e+01 -8.83912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45689e+04 -1.50012e+04 -1.23202e+05 3.06766e+04 -9.25257e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -1.65406e+01 1.86069e-04 DD step 195194999 load imb.: force 20.4% Step Time Lambda 195195000 3903900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03943e+03 1.18561e+04 1.60087e+01 7.16463e+01 -8.96309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34942e+04 -1.50128e+04 -1.23155e+05 3.04140e+04 -9.27407e+04 Temperature Pressure (bar) Constr. rmsd 2.97878e+02 -4.92639e+01 1.84287e-04 DD step 195199999 load imb.: force 22.3% Step Time Lambda 195200000 3904000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19712e+03 1.17881e+04 3.46150e+01 5.94290e+01 -8.95302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44049e+04 -1.51010e+04 -1.23957e+05 3.06510e+04 -9.33058e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 -8.28040e+01 1.96148e-04 DD step 195204999 load imb.: force 22.8% Step Time Lambda 195205000 3904100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00752e+03 1.16542e+04 1.99944e+01 5.39688e+01 -8.94521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35781e+04 -1.49585e+04 -1.23253e+05 3.03587e+04 -9.28942e+04 Temperature Pressure (bar) Constr. rmsd 2.97337e+02 -4.39561e+01 1.90563e-04 DD step 195209999 load imb.: force 20.5% Step Time Lambda 195210000 3904200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00746e+03 1.17833e+04 2.78943e+01 7.09085e+01 -8.88552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41750e+04 -1.49788e+04 -1.23119e+05 3.10075e+04 -9.21119e+04 Temperature Pressure (bar) Constr. rmsd 3.03691e+02 6.24791e+00 2.01836e-04 DD step 195214999 load imb.: force 24.1% Step Time Lambda 195215000 3904300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83825e+03 1.21423e+04 8.78282e+00 5.85051e+01 -8.97313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41420e+04 -1.50549e+04 -1.23880e+05 3.08289e+04 -9.30513e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 -4.23947e+01 2.10097e-04 DD step 195219999 load imb.: force 19.8% Step Time Lambda 195220000 3904400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04966e+03 1.17956e+04 8.76325e+00 7.22004e+01 -8.95446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35735e+04 -1.50056e+04 -1.23198e+05 3.10570e+04 -9.21406e+04 Temperature Pressure (bar) Constr. rmsd 3.04175e+02 2.20276e+01 1.91745e-04 DD step 195224999 load imb.: force 22.1% Step Time Lambda 195225000 3904500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08658e+03 1.20236e+04 1.22295e+01 6.32901e+01 -8.94745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43480e+04 -1.50977e+04 -1.23734e+05 3.03496e+04 -9.33848e+04 Temperature Pressure (bar) Constr. rmsd 2.97247e+02 -1.47743e+01 2.00481e-04 DD step 195229999 load imb.: force 19.0% Step Time Lambda 195230000 3904600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07559e+03 1.19525e+04 3.78887e+01 5.12229e+01 -8.87615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.50861e+04 -1.22799e+05 3.07331e+04 -9.20655e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 3.61645e+01 2.00211e-04 DD step 195234999 load imb.: force 21.3% Step Time Lambda 195235000 3904700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06116e+03 1.18763e+04 3.04110e+01 7.07600e+01 -8.91795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38392e+04 -1.49912e+04 -1.22971e+05 3.05746e+04 -9.23967e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 -5.42035e+01 1.87516e-04 DD step 195239999 load imb.: force 22.4% Step Time Lambda 195240000 3904800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97475e+03 1.17262e+04 6.79304e+00 7.30452e+01 -9.00557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36166e+04 -1.49268e+04 -1.23818e+05 3.04741e+04 -9.33441e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 -2.71137e+01 1.98532e-04 DD step 195244999 load imb.: force 22.0% Step Time Lambda 195245000 3904900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15203e+03 1.20644e+04 1.84198e+01 5.61967e+01 -8.95237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42595e+04 -1.50770e+04 -1.23569e+05 2.99714e+04 -9.35978e+04 Temperature Pressure (bar) Constr. rmsd 2.93543e+02 -2.97768e+00 1.99182e-04 DD step 195249999 load imb.: force 20.0% Step Time Lambda 195250000 3905000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87259e+03 1.19105e+04 1.67870e+01 6.61292e+01 -8.88711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43681e+04 -1.49777e+04 -1.23351e+05 3.06200e+04 -9.27308e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 -7.63394e-01 1.88492e-04 DD step 195254999 load imb.: force 24.3% Step Time Lambda 195255000 3905100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84171e+03 1.17843e+04 1.64619e+01 6.78705e+01 -8.94559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42805e+04 -1.49990e+04 -1.24025e+05 3.08492e+04 -9.31758e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 4.16677e+01 1.97791e-04 DD step 195259999 load imb.: force 21.9% Step Time Lambda 195260000 3905200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29088e+03 1.19583e+04 2.72365e+01 5.62615e+01 -8.93720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39490e+04 -1.50603e+04 -1.23049e+05 3.03325e+04 -9.27162e+04 Temperature Pressure (bar) Constr. rmsd 2.97079e+02 2.83602e+00 1.84422e-04 DD step 195264999 load imb.: force 22.1% Step Time Lambda 195265000 3905300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15911e+03 1.19774e+04 1.55029e+01 4.57460e+01 -8.99786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40740e+04 -1.51114e+04 -1.23966e+05 3.04977e+04 -9.34685e+04 Temperature Pressure (bar) Constr. rmsd 2.98698e+02 -2.41136e+01 1.98851e-04 DD step 195269999 load imb.: force 23.1% Step Time Lambda 195270000 3905400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04567e+03 1.18527e+04 1.26951e+01 4.27930e+01 -8.93085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35599e+04 -1.50199e+04 -1.22935e+05 3.03400e+04 -9.25945e+04 Temperature Pressure (bar) Constr. rmsd 2.97154e+02 -3.41167e+01 1.93680e-04 DD step 195274999 load imb.: force 22.1% Step Time Lambda 195275000 3905500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21938e+03 1.18179e+04 1.79310e+01 5.93891e+01 -8.91632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39511e+04 -1.49130e+04 -1.22913e+05 3.03082e+04 -9.26046e+04 Temperature Pressure (bar) Constr. rmsd 2.96842e+02 5.87604e+01 2.02532e-04 DD step 195279999 load imb.: force 22.3% Step Time Lambda 195280000 3905600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99940e+03 1.19550e+04 9.39648e+00 4.68755e+01 -8.90818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41955e+04 -1.50966e+04 -1.23363e+05 3.01577e+04 -9.32056e+04 Temperature Pressure (bar) Constr. rmsd 2.95368e+02 -1.29768e+01 1.88115e-04 DD step 195284999 load imb.: force 23.5% Step Time Lambda 195285000 3905700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68851e+03 1.19324e+04 1.00615e+01 7.81737e+01 -8.91748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37169e+04 -1.49959e+04 -1.23179e+05 3.06031e+04 -9.25755e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 -6.74175e+01 1.90974e-04 DD step 195289999 load imb.: force 24.0% Step Time Lambda 195290000 3905800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96607e+03 1.18746e+04 1.33683e+01 5.91069e+01 -8.91591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39200e+04 -1.49390e+04 -1.23105e+05 3.06181e+04 -9.24869e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 2.69130e+01 1.93815e-04 Writing checkpoint, step 195291960 at Wed Apr 8 04:52:38 2015 DD step 195294999 load imb.: force 28.0% Step Time Lambda 195295000 3905900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21912e+03 1.17921e+04 1.45617e+01 5.79143e+01 -8.91619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38299e+04 -1.51469e+04 -1.23055e+05 3.06481e+04 -9.24069e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 5.76336e+01 2.07220e-04 DD step 195299999 load imb.: force 21.6% Step Time Lambda 195300000 3906000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95225e+03 1.18803e+04 1.78211e+01 6.59607e+01 -8.92122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37870e+04 -1.51085e+04 -1.23191e+05 3.08939e+04 -9.22975e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 2.08147e+01 2.02275e-04 DD step 195304999 load imb.: force 23.0% Step Time Lambda 195305000 3906100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04916e+03 1.19574e+04 2.57062e+01 6.21829e+01 -8.97231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41789e+04 -1.50726e+04 -1.23880e+05 3.10295e+04 -9.28507e+04 Temperature Pressure (bar) Constr. rmsd 3.03906e+02 9.06851e+01 1.95709e-04 DD step 195309999 load imb.: force 22.7% Step Time Lambda 195310000 3906200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10299e+03 1.19838e+04 1.55922e+01 7.49257e+01 -8.88358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43605e+04 -1.51735e+04 -1.23192e+05 3.04732e+04 -9.27193e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 2.33944e+01 2.05318e-04 DD step 195314999 load imb.: force 19.5% Step Time Lambda 195315000 3906300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13402e+03 1.19490e+04 1.71742e+01 6.31466e+01 -8.92105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37793e+04 -1.50499e+04 -1.22876e+05 3.06463e+04 -9.22300e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 3.52339e+01 2.03252e-04 DD step 195319999 load imb.: force 22.3% Step Time Lambda 195320000 3906400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85247e+03 1.16704e+04 1.53584e+01 4.92438e+01 -8.91194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36058e+04 -1.47374e+04 -1.22875e+05 3.08935e+04 -9.19816e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 8.92191e+01 1.99103e-04 DD step 195324999 load imb.: force 20.3% Step Time Lambda 195325000 3906500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07262e+03 1.14810e+04 1.56250e+01 5.84794e+01 -8.92203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38248e+04 -1.49493e+04 -1.23367e+05 3.10763e+04 -9.22903e+04 Temperature Pressure (bar) Constr. rmsd 3.04364e+02 1.06456e+02 1.95118e-04 DD step 195329999 load imb.: force 21.8% Step Time Lambda 195330000 3906600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03940e+03 1.19780e+04 1.39382e+01 5.73172e+01 -8.93933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35814e+04 -1.49571e+04 -1.22843e+05 3.09342e+04 -9.19090e+04 Temperature Pressure (bar) Constr. rmsd 3.02973e+02 8.00031e+01 1.99184e-04 DD step 195334999 load imb.: force 21.1% Step Time Lambda 195335000 3906700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11503e+03 1.17532e+04 2.27880e+01 4.56787e+01 -8.88598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37862e+04 -1.48829e+04 -1.22592e+05 3.05973e+04 -9.19949e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 8.02703e+00 1.94432e-04 DD step 195339999 load imb.: force 21.8% Step Time Lambda 195340000 3906800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00780e+03 1.18718e+04 2.12950e+01 5.23414e+01 -8.87428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40112e+04 -1.50889e+04 -1.22890e+05 3.03454e+04 -9.25442e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 -2.08436e+01 1.85386e-04 DD step 195344999 load imb.: force 22.2% Step Time Lambda 195345000 3906900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10819e+03 1.19802e+04 1.36265e+01 6.70766e+01 -8.94086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40077e+04 -1.49371e+04 -1.23184e+05 3.04790e+04 -9.27053e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 2.54047e+01 1.94113e-04 DD step 195349999 load imb.: force 23.4% Step Time Lambda 195350000 3907000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05446e+03 1.17617e+04 2.25659e+01 5.82862e+01 -8.90642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34698e+04 -1.48610e+04 -1.22498e+05 3.06435e+04 -9.18545e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 4.15004e+01 1.90244e-04 DD step 195354999 load imb.: force 20.4% Step Time Lambda 195355000 3907100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90764e+03 1.17988e+04 2.40113e+01 5.44067e+01 -8.96051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39447e+04 -1.50273e+04 -1.23792e+05 3.11151e+04 -9.26771e+04 Temperature Pressure (bar) Constr. rmsd 3.04745e+02 2.80881e+01 2.10022e-04 DD step 195359999 load imb.: force 21.9% Step Time Lambda 195360000 3907200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05726e+03 1.17243e+04 7.85963e+00 9.31922e+01 -8.95405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36472e+04 -1.49588e+04 -1.23264e+05 3.03450e+04 -9.29189e+04 Temperature Pressure (bar) Constr. rmsd 2.97202e+02 -5.61867e+00 1.78184e-04 DD step 195364999 load imb.: force 20.8% Step Time Lambda 195365000 3907300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92820e+03 1.17826e+04 9.73650e+00 5.51743e+01 -8.94740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44101e+04 -1.50652e+04 -1.24174e+05 3.05295e+04 -9.36440e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 -1.81636e+01 1.95871e-04 DD step 195369999 load imb.: force 22.3% Step Time Lambda 195370000 3907400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01415e+03 1.19715e+04 1.75148e+01 6.40736e+01 -8.97502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38535e+04 -1.49096e+04 -1.23446e+05 3.03885e+04 -9.30575e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 -5.98061e+01 1.99000e-04 DD step 195374999 load imb.: force 21.2% Step Time Lambda 195375000 3907500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15836e+03 1.18668e+04 1.61541e+01 5.88775e+01 -8.95680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37722e+04 -1.50232e+04 -1.23263e+05 3.07607e+04 -9.25026e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -3.40205e+01 1.90566e-04 DD step 195379999 load imb.: force 21.8% Step Time Lambda 195380000 3907600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06393e+03 1.18956e+04 1.92368e+01 6.95550e+01 -8.92626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42461e+04 -1.49723e+04 -1.23433e+05 3.07993e+04 -9.26335e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 3.70288e+01 1.92529e-04 DD step 195384999 load imb.: force 24.1% Step Time Lambda 195385000 3907700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22935e+03 1.20516e+04 1.65271e+01 9.29238e+01 -8.92513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43120e+04 -1.51704e+04 -1.23343e+05 3.07357e+04 -9.26075e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 7.85763e+01 1.95157e-04 DD step 195389999 load imb.: force 20.4% Step Time Lambda 195390000 3907800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98712e+03 1.18382e+04 2.64550e+01 7.13520e+01 -8.96461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35716e+04 -1.49457e+04 -1.23240e+05 3.04681e+04 -9.27722e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 -1.12433e+02 1.90016e-04 DD step 195394999 load imb.: force 21.3% Step Time Lambda 195395000 3907900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10915e+03 1.17915e+04 1.30748e+01 5.77254e+01 -8.94748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40313e+04 -1.50328e+04 -1.23568e+05 3.05676e+04 -9.29999e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 2.75351e+01 1.87790e-04 DD step 195399999 load imb.: force 20.9% Step Time Lambda 195400000 3908000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09339e+03 1.18866e+04 1.34345e+01 5.17802e+01 -8.91997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44934e+04 -1.52390e+04 -1.23887e+05 3.05023e+04 -9.33846e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 1.92245e+01 1.93754e-04 DD step 195404999 load imb.: force 20.9% Step Time Lambda 195405000 3908100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95396e+03 1.18804e+04 2.21114e+01 6.30402e+01 -8.93164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39855e+04 -1.48312e+04 -1.23214e+05 3.06031e+04 -9.26105e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 5.77050e+01 1.93791e-04 DD step 195409999 load imb.: force 21.3% Step Time Lambda 195410000 3908200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18470e+03 1.19342e+04 1.52549e+01 4.69310e+01 -8.96737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38840e+04 -1.49705e+04 -1.23347e+05 3.07802e+04 -9.25669e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -1.26640e+01 1.92865e-04 DD step 195414999 load imb.: force 21.2% Step Time Lambda 195415000 3908300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99982e+03 1.19156e+04 1.91917e+01 6.88053e+01 -8.94042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40923e+04 -1.51309e+04 -1.23624e+05 3.06707e+04 -9.29532e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 6.44756e+01 2.07053e-04 DD step 195419999 load imb.: force 19.0% Step Time Lambda 195420000 3908400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03806e+03 1.17187e+04 2.57186e+01 4.83462e+01 -8.94013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39026e+04 -1.49207e+04 -1.23394e+05 3.10135e+04 -9.23802e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 4.52947e+01 2.01937e-04 DD step 195424999 load imb.: force 25.2% Step Time Lambda 195425000 3908500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87538e+03 1.17522e+04 2.07379e+01 6.49894e+01 -8.93892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33225e+04 -1.49268e+04 -1.22925e+05 3.07679e+04 -9.21573e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -7.19703e+01 1.94939e-04 DD step 195429999 load imb.: force 23.4% Step Time Lambda 195430000 3908600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04524e+03 1.18201e+04 1.52206e+01 4.50257e+01 -8.94274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39435e+04 -1.49821e+04 -1.23428e+05 3.02815e+04 -9.31460e+04 Temperature Pressure (bar) Constr. rmsd 2.96581e+02 1.89274e+01 1.96889e-04 DD step 195434999 load imb.: force 22.5% Step Time Lambda 195435000 3908700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96653e+03 1.23024e+04 1.36640e+01 9.85359e+01 -8.93067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45292e+04 -1.52156e+04 -1.23670e+05 3.13696e+04 -9.23007e+04 Temperature Pressure (bar) Constr. rmsd 3.07238e+02 2.15733e+00 2.05381e-04 DD step 195439999 load imb.: force 21.6% Step Time Lambda 195440000 3908800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14373e+03 1.20407e+04 2.79029e+01 4.93590e+01 -8.93765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39625e+04 -1.50642e+04 -1.23142e+05 3.05964e+04 -9.25451e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -2.44628e+01 2.05738e-04 DD step 195444999 load imb.: force 22.2% Step Time Lambda 195445000 3908900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29762e+03 1.18242e+04 1.59025e+01 4.54390e+01 -8.96709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37802e+04 -1.49548e+04 -1.23223e+05 3.04369e+04 -9.27859e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 -1.10796e+01 1.94437e-04 DD step 195449999 load imb.: force 22.9% Step Time Lambda 195450000 3909000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97159e+03 1.17714e+04 1.31615e+01 3.77157e+01 -8.88378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37385e+04 -1.50093e+04 -1.22792e+05 3.06684e+04 -9.21234e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 -1.00588e+02 1.96961e-04 DD step 195454999 load imb.: force 22.5% Step Time Lambda 195455000 3909100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04178e+03 1.17595e+04 1.75344e+01 6.68224e+01 -8.95770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36062e+04 -1.50022e+04 -1.23300e+05 3.09527e+04 -9.23471e+04 Temperature Pressure (bar) Constr. rmsd 3.03154e+02 3.43297e+01 2.03232e-04 DD step 195459999 load imb.: force 23.4% Step Time Lambda 195460000 3909200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05274e+03 1.19740e+04 2.27703e+01 5.04529e+01 -8.86787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38859e+04 -1.50601e+04 -1.22525e+05 2.99280e+04 -9.25967e+04 Temperature Pressure (bar) Constr. rmsd 2.93118e+02 -4.68166e+01 1.88025e-04 DD step 195464999 load imb.: force 23.8% Step Time Lambda 195465000 3909300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21887e+03 1.20114e+04 2.01688e+01 6.46369e+01 -8.92582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41382e+04 -1.50291e+04 -1.23111e+05 3.04576e+04 -9.26530e+04 Temperature Pressure (bar) Constr. rmsd 2.98305e+02 -2.25276e+01 1.99205e-04 DD step 195469999 load imb.: force 24.2% Step Time Lambda 195470000 3909400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07573e+03 1.19956e+04 1.28654e+01 7.42308e+01 -8.92331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42506e+04 -1.50630e+04 -1.23388e+05 3.02475e+04 -9.31408e+04 Temperature Pressure (bar) Constr. rmsd 2.96247e+02 9.40058e+01 1.91324e-04 DD step 195474999 load imb.: force 19.6% Step Time Lambda 195475000 3909500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12024e+03 1.19147e+04 1.10854e+01 5.71291e+01 -8.95652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45431e+04 -1.50383e+04 -1.24043e+05 3.08262e+04 -9.32172e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 5.01065e+01 1.95798e-04 DD step 195479999 load imb.: force 25.0% Step Time Lambda 195480000 3909600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10908e+03 1.19998e+04 1.53762e+01 4.94841e+01 -8.88054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46524e+04 -1.51262e+04 -1.23410e+05 3.08940e+04 -9.25163e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 -9.43733e+00 1.91497e-04 DD step 195484999 load imb.: force 20.9% Step Time Lambda 195485000 3909700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90979e+03 1.19062e+04 1.98409e+01 5.07355e+01 -8.88904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41656e+04 -1.50065e+04 -1.23176e+05 3.03755e+04 -9.28005e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 -1.14829e+01 2.00228e-04 DD step 195489999 load imb.: force 18.7% Step Time Lambda 195490000 3909800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96832e+03 1.19186e+04 2.68981e+01 5.09637e+01 -8.91264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38865e+04 -1.49571e+04 -1.23005e+05 3.08793e+04 -9.21260e+04 Temperature Pressure (bar) Constr. rmsd 3.02435e+02 -4.58618e+01 2.01518e-04 DD step 195494999 load imb.: force 22.7% Step Time Lambda 195495000 3909900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08919e+03 1.17757e+04 1.32653e+01 6.03228e+01 -8.93950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38681e+04 -1.49816e+04 -1.23306e+05 3.06142e+04 -9.26920e+04 Temperature Pressure (bar) Constr. rmsd 2.99839e+02 3.42903e+01 1.86592e-04 DD step 195499999 load imb.: force 20.2% Step Time Lambda 195500000 3910000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99322e+03 1.18747e+04 2.74011e+01 7.02608e+01 -8.88509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44435e+04 -1.49833e+04 -1.23312e+05 3.08978e+04 -9.24143e+04 Temperature Pressure (bar) Constr. rmsd 3.02616e+02 -2.23954e+01 1.95640e-04 DD step 195504999 load imb.: force 22.3% Step Time Lambda 195505000 3910100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09585e+03 1.18632e+04 1.22466e+01 5.57360e+01 -8.99161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38531e+04 -1.50525e+04 -1.23795e+05 3.07068e+04 -9.30879e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -7.95209e+01 2.02592e-04 DD step 195509999 load imb.: force 21.2% Step Time Lambda 195510000 3910200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09715e+03 1.18422e+04 8.83453e+00 4.90839e+01 -8.91216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40449e+04 -1.49882e+04 -1.23157e+05 3.08449e+04 -9.23126e+04 Temperature Pressure (bar) Constr. rmsd 3.02098e+02 -3.10199e+01 2.16036e-04 DD step 195514999 load imb.: force 22.2% Step Time Lambda 195515000 3910300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08431e+03 1.19891e+04 1.31786e+01 5.04883e+01 -8.89750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45867e+04 -1.51286e+04 -1.23553e+05 3.09421e+04 -9.26111e+04 Temperature Pressure (bar) Constr. rmsd 3.03050e+02 4.10514e+01 1.94989e-04 DD step 195519999 load imb.: force 19.6% Step Time Lambda 195520000 3910400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93952e+03 1.19711e+04 2.43978e+01 4.20488e+01 -8.92406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36704e+04 -1.50384e+04 -1.22972e+05 3.09939e+04 -9.19786e+04 Temperature Pressure (bar) Constr. rmsd 3.03557e+02 -1.33122e+02 2.03901e-04 DD step 195524999 load imb.: force 21.9% Step Time Lambda 195525000 3910500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87262e+03 1.19718e+04 1.84148e+01 5.19003e+01 -8.89363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37927e+04 -1.51532e+04 -1.22967e+05 3.03374e+04 -9.26301e+04 Temperature Pressure (bar) Constr. rmsd 2.97128e+02 5.43299e+01 1.82147e-04 DD step 195529999 load imb.: force 22.1% Step Time Lambda 195530000 3910600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91433e+03 1.19118e+04 1.21662e+01 5.84701e+01 -8.92407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40702e+04 -1.50885e+04 -1.23503e+05 3.05510e+04 -9.29516e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 -5.47486e+01 1.99191e-04 DD step 195534999 load imb.: force 23.5% Step Time Lambda 195535000 3910700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22239e+03 1.18586e+04 3.32908e+01 3.73740e+01 -8.97878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35833e+04 -1.50290e+04 -1.23248e+05 3.02338e+04 -9.30147e+04 Temperature Pressure (bar) Constr. rmsd 2.96113e+02 -7.75468e+01 1.96008e-04 DD step 195539999 load imb.: force 20.7% Step Time Lambda 195540000 3910800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83946e+03 1.20378e+04 8.68382e+00 6.62806e+01 -8.90280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45679e+04 -1.51463e+04 -1.23790e+05 3.10841e+04 -9.27059e+04 Temperature Pressure (bar) Constr. rmsd 3.04441e+02 1.97226e+01 1.98050e-04 DD step 195544999 load imb.: force 20.7% Step Time Lambda 195545000 3910900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79809e+03 1.17684e+04 2.36885e+01 4.87006e+01 -8.94295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37567e+04 -1.47835e+04 -1.23331e+05 3.05118e+04 -9.28191e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 -9.82393e+00 1.89561e-04 DD step 195549999 load imb.: force 22.2% Step Time Lambda 195550000 3911000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07800e+03 1.19305e+04 1.11150e+01 6.72480e+01 -8.91600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38968e+04 -1.50832e+04 -1.23053e+05 3.00400e+04 -9.30131e+04 Temperature Pressure (bar) Constr. rmsd 2.94215e+02 6.71181e+00 1.87069e-04 DD step 195554999 load imb.: force 25.2% Step Time Lambda 195555000 3911100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16979e+03 1.20404e+04 8.84026e+00 4.57656e+01 -8.95078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42388e+04 -1.51078e+04 -1.23590e+05 3.06548e+04 -9.29347e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 9.32799e+01 1.97938e-04 DD step 195559999 load imb.: force 22.0% Step Time Lambda 195560000 3911200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00969e+03 1.19800e+04 2.37784e+01 8.27808e+01 -8.85539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.49997e+04 -1.22646e+05 3.03852e+04 -9.22611e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 -2.27033e+01 1.92407e-04 DD step 195564999 load imb.: force 20.7% Step Time Lambda 195565000 3911300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17873e+03 1.20843e+04 2.37844e+01 6.61384e+01 -8.97467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40901e+04 -1.51597e+04 -1.23644e+05 3.07552e+04 -9.28883e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 -5.57726e+01 1.86823e-04 DD step 195569999 load imb.: force 22.3% Step Time Lambda 195570000 3911400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96916e+03 1.16909e+04 9.37238e+00 6.66549e+01 -8.94410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39015e+04 -1.49890e+04 -1.23595e+05 3.12183e+04 -9.23770e+04 Temperature Pressure (bar) Constr. rmsd 3.05755e+02 -6.83797e+01 2.05177e-04 DD step 195574999 load imb.: force 20.0% Step Time Lambda 195575000 3911500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09204e+03 1.19869e+04 1.69643e+01 7.13430e+01 -8.89300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44010e+04 -1.52463e+04 -1.23410e+05 3.08231e+04 -9.25868e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 -3.08275e+00 2.08961e-04 DD step 195579999 load imb.: force 20.6% Step Time Lambda 195580000 3911600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07823e+03 1.16203e+04 1.68880e+01 6.16975e+01 -8.96640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35495e+04 -1.49273e+04 -1.23364e+05 3.08810e+04 -9.24826e+04 Temperature Pressure (bar) Constr. rmsd 3.02452e+02 5.10668e+01 2.07974e-04 DD step 195584999 load imb.: force 22.5% Step Time Lambda 195585000 3911700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00805e+03 1.19047e+04 1.58058e+01 7.06712e+01 -8.92965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38504e+04 -1.48338e+04 -1.22981e+05 3.05116e+04 -9.24698e+04 Temperature Pressure (bar) Constr. rmsd 2.98834e+02 6.76390e+01 2.04711e-04 DD step 195589999 load imb.: force 21.6% Step Time Lambda 195590000 3911800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99535e+03 1.21209e+04 1.38256e+01 6.63194e+01 -8.93447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.50936e+04 -1.23273e+05 3.08652e+04 -9.24081e+04 Temperature Pressure (bar) Constr. rmsd 3.02297e+02 -4.51725e+01 2.07680e-04 DD step 195594999 load imb.: force 23.5% Step Time Lambda 195595000 3911900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92858e+03 1.19380e+04 1.29398e+01 4.96591e+01 -8.94724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38212e+04 -1.49917e+04 -1.23356e+05 3.07113e+04 -9.26448e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -1.52502e+01 1.97748e-04 DD step 195599999 load imb.: force 19.9% Step Time Lambda 195600000 3912000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15432e+03 1.17846e+04 2.10371e+01 5.96766e+01 -8.89253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34018e+04 -1.49509e+04 -1.22259e+05 3.06906e+04 -9.15679e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 3.04896e+01 1.90843e-04 DD step 195604999 load imb.: force 22.1% Step Time Lambda 195605000 3912100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03903e+03 1.18480e+04 2.07467e+01 4.73873e+01 -8.85592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41401e+04 -1.49888e+04 -1.22733e+05 3.08987e+04 -9.18343e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 1.59541e+01 1.96472e-04 DD step 195609999 load imb.: force 24.2% Step Time Lambda 195610000 3912200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10094e+03 1.16962e+04 1.46405e+01 5.94005e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.49128e+04 -1.23036e+05 3.05990e+04 -9.24369e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 3.57391e+01 2.02848e-04 DD step 195614999 load imb.: force 24.3% Step Time Lambda 195615000 3912300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01459e+03 1.19837e+04 2.66901e+01 6.22850e+01 -8.98351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41741e+04 -1.51420e+04 -1.24064e+05 3.12003e+04 -9.28636e+04 Temperature Pressure (bar) Constr. rmsd 3.05579e+02 -5.87787e+00 2.01401e-04 DD step 195619999 load imb.: force 20.7% Step Time Lambda 195620000 3912400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02132e+03 1.18823e+04 2.70240e+01 6.85360e+01 -8.95637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38347e+04 -1.50769e+04 -1.23476e+05 3.05839e+04 -9.28923e+04 Temperature Pressure (bar) Constr. rmsd 2.99542e+02 -8.11320e+01 1.97447e-04 DD step 195624999 load imb.: force 24.9% Step Time Lambda 195625000 3912500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96752e+03 1.18609e+04 2.76062e+01 6.94377e+01 -8.92861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.50579e+04 -1.23388e+05 3.07631e+04 -9.26252e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 -4.60912e+01 1.87246e-04 DD step 195629999 load imb.: force 19.4% Step Time Lambda 195630000 3912600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83890e+03 1.21445e+04 2.11368e+01 6.00393e+01 -8.93303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39670e+04 -1.49551e+04 -1.23188e+05 3.05649e+04 -9.26228e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 7.93288e+01 2.07604e-04 DD step 195634999 load imb.: force 21.5% Step Time Lambda 195635000 3912700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85689e+03 1.19006e+04 2.28218e+01 5.91562e+01 -8.90450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40545e+04 -1.49728e+04 -1.23233e+05 3.04266e+04 -9.28062e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 2.18718e+01 1.91634e-04 DD step 195639999 load imb.: force 24.6% Step Time Lambda 195640000 3912800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87938e+03 1.20592e+04 3.06618e+01 4.78826e+01 -8.94740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42512e+04 -1.50200e+04 -1.23728e+05 3.05646e+04 -9.31635e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 1.07028e+02 1.99849e-04 DD step 195644999 load imb.: force 22.3% Step Time Lambda 195645000 3912900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86929e+03 1.17010e+04 1.50082e+01 4.22612e+01 -8.88498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41037e+04 -1.49254e+04 -1.23251e+05 3.05410e+04 -9.27105e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 1.82687e+01 2.02655e-04 DD step 195649999 load imb.: force 21.9% Step Time Lambda 195650000 3913000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06547e+03 1.19856e+04 1.16808e+01 5.77385e+01 -8.95368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39918e+04 -1.51059e+04 -1.23514e+05 3.05129e+04 -9.30012e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 2.65447e+01 1.89747e-04 DD step 195654999 load imb.: force 22.6% Step Time Lambda 195655000 3913100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12333e+03 1.19985e+04 1.08374e+01 6.36941e+01 -8.94468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37721e+04 -1.51058e+04 -1.23128e+05 3.05683e+04 -9.25601e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 -9.59128e+01 1.94298e-04 DD step 195659999 load imb.: force 20.8% Step Time Lambda 195660000 3913200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09067e+03 1.19275e+04 2.09418e+01 5.69553e+01 -8.94678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44173e+04 -1.49811e+04 -1.23770e+05 3.08297e+04 -9.29404e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 8.45348e+01 2.06112e-04 DD step 195664999 load imb.: force 21.2% Step Time Lambda 195665000 3913300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07588e+03 1.19390e+04 1.61868e+01 4.55297e+01 -8.93838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37920e+04 -1.50232e+04 -1.23122e+05 3.05942e+04 -9.25282e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 -1.90775e+01 2.00797e-04 DD step 195669999 load imb.: force 22.5% Step Time Lambda 195670000 3913400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12420e+03 1.21189e+04 1.26800e+01 6.06717e+01 -8.90820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44303e+04 -1.51531e+04 -1.23349e+05 3.06388e+04 -9.27101e+04 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 -1.42710e+01 2.00959e-04 DD step 195674999 load imb.: force 19.2% Step Time Lambda 195675000 3913500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97438e+03 1.20155e+04 1.31813e+01 6.15738e+01 -8.95790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40181e+04 -1.50338e+04 -1.23566e+05 3.03682e+04 -9.31981e+04 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 9.27799e+00 1.99059e-04 DD step 195679999 load imb.: force 19.2% Step Time Lambda 195680000 3913600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23085e+03 1.15992e+04 1.79816e+01 6.16415e+01 -8.94867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38658e+04 -1.48933e+04 -1.23336e+05 3.09116e+04 -9.24246e+04 Temperature Pressure (bar) Constr. rmsd 3.02751e+02 1.51116e+02 2.03456e-04 DD step 195684999 load imb.: force 20.1% Step Time Lambda 195685000 3913700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15941e+03 1.17228e+04 1.77313e+01 5.70896e+01 -8.88663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36036e+04 -1.50077e+04 -1.22521e+05 3.10518e+04 -9.14688e+04 Temperature Pressure (bar) Constr. rmsd 3.04125e+02 8.89731e+00 2.04000e-04 DD step 195689999 load imb.: force 19.4% Step Time Lambda 195690000 3913800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12112e+03 1.19578e+04 1.00050e+01 6.16185e+01 -8.89900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40826e+04 -1.51779e+04 -1.23100e+05 3.12925e+04 -9.18074e+04 Temperature Pressure (bar) Constr. rmsd 3.06482e+02 4.03260e+01 2.14435e-04 DD step 195694999 load imb.: force 22.4% Step Time Lambda 195695000 3913900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95282e+03 1.17766e+04 1.42388e+01 7.03692e+01 -8.96732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37224e+04 -1.49076e+04 -1.23489e+05 3.07757e+04 -9.27136e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 -6.42963e+01 1.97351e-04 DD step 195699999 load imb.: force 23.7% Step Time Lambda 195700000 3914000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17701e+03 1.19596e+04 7.71753e+00 5.19439e+01 -9.01748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40102e+04 -1.50915e+04 -1.24080e+05 3.06294e+04 -9.34508e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -4.68534e+01 2.10014e-04 DD step 195704999 load imb.: force 23.4% Step Time Lambda 195705000 3914100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96144e+03 1.20629e+04 8.70486e+00 5.59904e+01 -8.88632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44134e+04 -1.50278e+04 -1.23215e+05 3.06548e+04 -9.25606e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 6.14317e+01 1.96888e-04 DD step 195709999 load imb.: force 25.8% Step Time Lambda 195710000 3914200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01602e+03 1.19701e+04 2.31175e+01 4.95309e+01 -8.94486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.49885e+04 -1.23722e+05 3.03605e+04 -9.33615e+04 Temperature Pressure (bar) Constr. rmsd 2.97354e+02 4.69429e+01 2.00186e-04 DD step 195714999 load imb.: force 22.7% Step Time Lambda 195715000 3914300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98317e+03 1.17124e+04 1.57494e+01 6.27584e+01 -8.97313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32163e+04 -1.48231e+04 -1.22997e+05 3.08764e+04 -9.21204e+04 Temperature Pressure (bar) Constr. rmsd 3.02407e+02 -7.23721e+01 1.89779e-04 DD step 195719999 load imb.: force 20.7% Step Time Lambda 195720000 3914400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03950e+03 1.17219e+04 1.54575e+01 5.82795e+01 -8.96616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32136e+04 -1.49934e+04 -1.23033e+05 3.07413e+04 -9.22921e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -4.57030e+01 2.00497e-04 DD step 195724999 load imb.: force 22.0% Step Time Lambda 195725000 3914500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24221e+03 1.21302e+04 1.30256e+01 5.78241e+01 -8.95848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43312e+04 -1.52528e+04 -1.23726e+05 3.05230e+04 -9.32026e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -4.43380e+00 2.13941e-04 DD step 195729999 load imb.: force 22.1% Step Time Lambda 195730000 3914600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93818e+03 1.19049e+04 2.22350e+01 8.38529e+01 -8.92940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41724e+04 -1.51503e+04 -1.23668e+05 3.10201e+04 -9.26475e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 9.60971e+01 1.93540e-04 DD step 195734999 load imb.: force 21.1% Step Time Lambda 195735000 3914700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98834e+03 1.20030e+04 2.38186e+01 7.38329e+01 -8.93802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42009e+04 -1.50876e+04 -1.23580e+05 3.04085e+04 -9.31711e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 -6.55828e+01 1.92988e-04 DD step 195739999 load imb.: force 24.5% Step Time Lambda 195740000 3914800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72149e+03 1.20573e+04 2.09002e+01 7.48647e+01 -8.89369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.50526e+04 -1.23640e+05 3.09312e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 8.00437e+01 2.05185e-04 DD step 195744999 load imb.: force 20.5% Step Time Lambda 195745000 3914900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10965e+03 1.18771e+04 1.48466e+01 6.03841e+01 -8.95679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37524e+04 -1.51153e+04 -1.23374e+05 3.04372e+04 -9.29364e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 4.92756e+01 2.04507e-04 Writing checkpoint, step 195749245 at Wed Apr 8 05:07:38 2015 DD step 195749999 load imb.: force 26.6% Step Time Lambda 195750000 3915000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12481e+03 1.18753e+04 1.03208e+01 5.83388e+01 -8.98683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38853e+04 -1.49933e+04 -1.23678e+05 3.07769e+04 -9.29013e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 6.65952e+01 1.99723e-04 DD step 195754999 load imb.: force 21.6% Step Time Lambda 195755000 3915100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11573e+03 1.19657e+04 4.05016e+01 6.02161e+01 -8.90195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40807e+04 -1.50699e+04 -1.22988e+05 3.07426e+04 -9.22453e+04 Temperature Pressure (bar) Constr. rmsd 3.01097e+02 -4.00712e+01 2.08893e-04 DD step 195759999 load imb.: force 21.1% Step Time Lambda 195760000 3915200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06239e+03 1.19837e+04 2.35930e+01 5.35780e+01 -8.93441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43425e+04 -1.50980e+04 -1.23661e+05 3.05334e+04 -9.31280e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 6.56578e+00 2.02679e-04 DD step 195764999 load imb.: force 23.6% Step Time Lambda 195765000 3915300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09544e+03 1.19189e+04 1.39338e+01 8.41894e+01 -8.92579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42613e+04 -1.50048e+04 -1.23412e+05 3.06986e+04 -9.27130e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 3.53461e+01 1.99203e-04 DD step 195769999 load imb.: force 22.3% Step Time Lambda 195770000 3915400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97364e+03 1.15764e+04 1.79211e+01 5.60072e+01 -8.87856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33634e+04 -1.47799e+04 -1.22305e+05 3.06822e+04 -9.16228e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 8.42926e+01 1.86617e-04 DD step 195774999 load imb.: force 21.2% Step Time Lambda 195775000 3915500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03910e+03 1.18923e+04 3.49437e+01 4.96553e+01 -8.96490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37725e+04 -1.50062e+04 -1.23412e+05 3.09433e+04 -9.24684e+04 Temperature Pressure (bar) Constr. rmsd 3.03062e+02 1.47789e+01 1.91271e-04 DD step 195779999 load imb.: force 22.9% Step Time Lambda 195780000 3915600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17704e+03 1.22750e+04 1.06707e+01 5.99077e+01 -8.92034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49244e+04 -1.53174e+04 -1.23923e+05 3.06418e+04 -9.32807e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 9.67771e+01 2.00796e-04 DD step 195784999 load imb.: force 21.8% Step Time Lambda 195785000 3915700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92422e+03 1.20621e+04 1.95055e+01 4.85512e+01 -8.90285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42410e+04 -1.50772e+04 -1.23292e+05 3.03413e+04 -9.29509e+04 Temperature Pressure (bar) Constr. rmsd 2.97166e+02 7.77750e+00 2.01199e-04 DD step 195789999 load imb.: force 23.8% Step Time Lambda 195790000 3915800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01146e+03 1.20175e+04 2.65576e+01 7.73407e+01 -8.96700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42081e+04 -1.52144e+04 -1.23960e+05 3.03084e+04 -9.36514e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 -6.13095e+00 1.96288e-04 DD step 195794999 load imb.: force 19.9% Step Time Lambda 195795000 3915900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98444e+03 1.18290e+04 2.11621e+01 6.53387e+01 -8.94182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38511e+04 -1.49745e+04 -1.23344e+05 3.07705e+04 -9.25734e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 1.30534e+01 1.90453e-04 DD step 195799999 load imb.: force 23.0% Step Time Lambda 195800000 3916000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21685e+03 1.22017e+04 2.70144e+01 5.12791e+01 -8.93669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36500e+04 -1.50897e+04 -1.22610e+05 3.08188e+04 -9.17910e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 -1.09660e+00 1.92586e-04 DD step 195804999 load imb.: force 23.8% Step Time Lambda 195805000 3916100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01465e+03 1.19277e+04 1.93998e+01 5.91190e+01 -8.87993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42029e+04 -1.50845e+04 -1.23066e+05 3.05430e+04 -9.25228e+04 Temperature Pressure (bar) Constr. rmsd 2.99141e+02 4.09380e+01 1.99579e-04 DD step 195809999 load imb.: force 25.2% Step Time Lambda 195810000 3916200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16939e+03 1.18889e+04 1.10341e+01 6.48157e+01 -8.94767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35181e+04 -1.49214e+04 -1.22782e+05 3.07121e+04 -9.20698e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 -6.65639e+01 1.97308e-04 DD step 195814999 load imb.: force 24.6% Step Time Lambda 195815000 3916300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02689e+03 1.18463e+04 1.61515e+01 4.97699e+01 -8.96838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36045e+04 -1.49918e+04 -1.23341e+05 3.07841e+04 -9.25568e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 -3.04488e+00 2.00825e-04 DD step 195819999 load imb.: force 25.9% Step Time Lambda 195820000 3916400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92756e+03 1.19986e+04 2.65334e+01 7.02261e+01 -8.95228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44033e+04 -1.51312e+04 -1.24034e+05 3.03411e+04 -9.36932e+04 Temperature Pressure (bar) Constr. rmsd 2.97164e+02 3.56565e+01 1.94552e-04 DD step 195824999 load imb.: force 22.1% Step Time Lambda 195825000 3916500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05991e+03 1.18990e+04 2.28570e+01 5.08831e+01 -8.96098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40520e+04 -1.50790e+04 -1.23708e+05 3.07117e+04 -9.29963e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 -2.74777e+00 1.95184e-04 DD step 195829999 load imb.: force 24.3% Step Time Lambda 195830000 3916600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97046e+03 1.18126e+04 2.19813e+01 4.84743e+01 -8.92226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37056e+04 -1.49811e+04 -1.23056e+05 3.04143e+04 -9.26413e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 1.88608e+01 1.92635e-04 DD step 195834999 load imb.: force 21.8% Step Time Lambda 195835000 3916700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82852e+03 1.20193e+04 1.78092e+01 6.64748e+01 -8.87621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42523e+04 -1.49636e+04 -1.23046e+05 3.05976e+04 -9.24483e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 2.18889e+01 1.91759e-04 DD step 195839999 load imb.: force 22.0% Step Time Lambda 195840000 3916800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86017e+03 1.17846e+04 1.54807e+01 5.88292e+01 -8.90112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41547e+04 -1.48992e+04 -1.23346e+05 3.06342e+04 -9.27119e+04 Temperature Pressure (bar) Constr. rmsd 3.00035e+02 -2.61605e+01 2.02040e-04 DD step 195844999 load imb.: force 26.0% Step Time Lambda 195845000 3916900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22558e+03 1.18049e+04 1.95016e+01 8.07447e+01 -8.93755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43211e+04 -1.49847e+04 -1.23551e+05 3.06507e+04 -9.28998e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 7.02336e+00 1.99715e-04 DD step 195849999 load imb.: force 22.6% Step Time Lambda 195850000 3917000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99799e+03 1.17765e+04 1.97329e+01 5.29020e+01 -8.95417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37854e+04 -1.50178e+04 -1.23498e+05 3.09730e+04 -9.25248e+04 Temperature Pressure (bar) Constr. rmsd 3.03353e+02 3.13335e+01 2.05152e-04 DD step 195854999 load imb.: force 20.2% Step Time Lambda 195855000 3917100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10010e+03 1.17883e+04 1.11365e+01 6.21895e+01 -8.94047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33891e+04 -1.50807e+04 -1.22913e+05 3.07903e+04 -9.21225e+04 Temperature Pressure (bar) Constr. rmsd 3.01563e+02 5.02096e+01 2.05951e-04 DD step 195859999 load imb.: force 21.8% Step Time Lambda 195860000 3917200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10408e+03 1.18322e+04 4.31357e+01 5.30874e+01 -8.97043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38632e+04 -1.50476e+04 -1.23583e+05 3.06524e+04 -9.29302e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 9.79190e+01 1.97977e-04 DD step 195864999 load imb.: force 21.5% Step Time Lambda 195865000 3917300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18980e+03 1.21121e+04 2.57688e+01 6.26046e+01 -8.92504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43146e+04 -1.51620e+04 -1.23337e+05 3.07393e+04 -9.25975e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 4.12354e+01 2.00930e-04 DD step 195869999 load imb.: force 22.3% Step Time Lambda 195870000 3917400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05313e+03 1.18877e+04 2.14224e+01 5.29533e+01 -8.97842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36312e+04 -1.47952e+04 -1.23195e+05 3.04048e+04 -9.27907e+04 Temperature Pressure (bar) Constr. rmsd 2.97788e+02 4.39894e+01 1.92976e-04 DD step 195874999 load imb.: force 20.7% Step Time Lambda 195875000 3917500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03582e+03 1.21869e+04 2.08658e+01 3.79300e+01 -8.89173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43669e+04 -1.52532e+04 -1.23256e+05 3.06302e+04 -9.26257e+04 Temperature Pressure (bar) Constr. rmsd 2.99995e+02 -1.17503e+02 2.02949e-04 DD step 195879999 load imb.: force 21.4% Step Time Lambda 195880000 3917600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14284e+03 1.18101e+04 2.07009e+01 6.10566e+01 -8.98414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36376e+04 -1.51283e+04 -1.23573e+05 3.02743e+04 -9.32984e+04 Temperature Pressure (bar) Constr. rmsd 2.96510e+02 -4.29628e+01 1.93533e-04 DD step 195884999 load imb.: force 20.8% Step Time Lambda 195885000 3917700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05674e+03 1.18498e+04 1.87285e+01 7.08590e+01 -8.92731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41604e+04 -1.49299e+04 -1.23367e+05 3.05112e+04 -9.28560e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 -1.84005e+01 1.98346e-04 DD step 195889999 load imb.: force 23.3% Step Time Lambda 195890000 3917800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98613e+03 1.17624e+04 2.79836e+01 7.54654e+01 -8.90788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38916e+04 -1.49795e+04 -1.23098e+05 3.09234e+04 -9.21745e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 2.11611e-01 2.07808e-04 DD step 195894999 load imb.: force 23.0% Step Time Lambda 195895000 3917900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27900e+03 1.19009e+04 1.28493e+01 6.91351e+01 -8.99516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39836e+04 -1.50241e+04 -1.23697e+05 3.08208e+04 -9.28766e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 -1.10559e+01 1.93268e-04 DD step 195899999 load imb.: force 21.1% Step Time Lambda 195900000 3918000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05649e+03 1.19378e+04 2.93923e+01 6.62213e+01 -8.93903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42680e+04 -1.51071e+04 -1.23676e+05 3.06754e+04 -9.30001e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 3.03000e+00 2.00982e-04 DD step 195904999 load imb.: force 22.3% Step Time Lambda 195905000 3918100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93455e+03 1.16703e+04 1.25183e+01 6.50393e+01 -8.94878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36061e+04 -1.50835e+04 -1.23495e+05 3.09587e+04 -9.25363e+04 Temperature Pressure (bar) Constr. rmsd 3.03212e+02 -7.66656e+00 1.99148e-04 DD step 195909999 load imb.: force 20.2% Step Time Lambda 195910000 3918200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13663e+03 1.19514e+04 1.90584e+01 5.34077e+01 -8.92777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40810e+04 -1.50585e+04 -1.23257e+05 3.03427e+04 -9.29140e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 2.81543e+01 1.98983e-04 DD step 195914999 load imb.: force 22.0% Step Time Lambda 195915000 3918300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15914e+03 1.18981e+04 1.70344e+01 4.81474e+01 -8.91490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46325e+04 -1.52303e+04 -1.23889e+05 3.03678e+04 -9.35216e+04 Temperature Pressure (bar) Constr. rmsd 2.97426e+02 4.13122e+01 1.98428e-04 DD step 195919999 load imb.: force 24.5% Step Time Lambda 195920000 3918400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00823e+03 1.18217e+04 1.21126e+01 8.03471e+01 -8.95570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39217e+04 -1.49567e+04 -1.23513e+05 3.06796e+04 -9.28334e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 -1.22225e+01 2.00825e-04 DD step 195924999 load imb.: force 18.7% Step Time Lambda 195925000 3918500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03992e+03 1.17920e+04 2.82017e+01 6.99685e+01 -8.94525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37936e+04 -1.49924e+04 -1.23308e+05 3.15517e+04 -9.17567e+04 Temperature Pressure (bar) Constr. rmsd 3.09021e+02 -2.56684e+01 1.98024e-04 DD step 195929999 load imb.: force 23.4% Step Time Lambda 195930000 3918600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92590e+03 1.17932e+04 1.01817e+01 4.90943e+01 -8.94868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39990e+04 -1.49501e+04 -1.23658e+05 3.08655e+04 -9.27921e+04 Temperature Pressure (bar) Constr. rmsd 3.02300e+02 9.00362e+01 1.95989e-04 DD step 195934999 load imb.: force 23.0% Step Time Lambda 195935000 3918700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17120e+03 1.19803e+04 1.02819e+01 6.18823e+01 -8.96713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43905e+04 -1.50977e+04 -1.23936e+05 3.07255e+04 -9.32104e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -2.37169e+01 1.99641e-04 DD step 195939999 load imb.: force 23.5% Step Time Lambda 195940000 3918800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12575e+03 1.19572e+04 1.26199e+01 4.38032e+01 -8.96173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39412e+04 -1.49916e+04 -1.23411e+05 3.02042e+04 -9.32066e+04 Temperature Pressure (bar) Constr. rmsd 2.95823e+02 -3.75454e+01 2.02563e-04 DD step 195944999 load imb.: force 19.3% Step Time Lambda 195945000 3918900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08559e+03 1.19926e+04 2.37806e+01 7.71076e+01 -8.92265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41930e+04 -1.49418e+04 -1.23182e+05 3.04772e+04 -9.27050e+04 Temperature Pressure (bar) Constr. rmsd 2.98497e+02 2.10467e+01 2.01458e-04 DD step 195949999 load imb.: force 23.3% Step Time Lambda 195950000 3919000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01511e+03 1.18838e+04 2.14528e+01 3.04590e+01 -8.93873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39793e+04 -1.51168e+04 -1.23533e+05 2.97444e+04 -9.37881e+04 Temperature Pressure (bar) Constr. rmsd 2.91320e+02 -6.52629e+00 1.86045e-04 DD step 195954999 load imb.: force 19.6% Step Time Lambda 195955000 3919100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95485e+03 1.19430e+04 2.84281e+01 7.64905e+01 -8.98786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45659e+04 -1.52272e+04 -1.24669e+05 3.04098e+04 -9.42593e+04 Temperature Pressure (bar) Constr. rmsd 2.97837e+02 -2.15476e+01 2.06234e-04 DD step 195959999 load imb.: force 21.2% Step Time Lambda 195960000 3919200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93690e+03 1.18414e+04 1.23234e+01 5.80734e+01 -8.96739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35054e+04 -1.48484e+04 -1.23179e+05 3.06929e+04 -9.24860e+04 Temperature Pressure (bar) Constr. rmsd 3.00609e+02 5.29334e+01 1.99510e-04 DD step 195964999 load imb.: force 21.9% Step Time Lambda 195965000 3919300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18336e+03 1.20425e+04 1.59438e+01 6.73723e+01 -8.88984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44725e+04 -1.51292e+04 -1.23191e+05 3.05985e+04 -9.25925e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 7.13201e+01 1.81913e-04 DD step 195969999 load imb.: force 22.4% Step Time Lambda 195970000 3919400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18147e+03 1.19885e+04 1.70329e+01 7.46941e+01 -8.97662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36690e+04 -1.50012e+04 -1.23175e+05 3.08923e+04 -9.22824e+04 Temperature Pressure (bar) Constr. rmsd 3.02563e+02 7.41636e+01 1.93054e-04 DD step 195974999 load imb.: force 24.2% Step Time Lambda 195975000 3919500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12826e+03 1.17601e+04 1.60231e+01 6.45080e+01 -8.98111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38833e+04 -1.48861e+04 -1.23612e+05 3.09226e+04 -9.26891e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 1.98961e+01 2.03577e-04 DD step 195979999 load imb.: force 21.4% Step Time Lambda 195980000 3919600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14659e+03 1.17237e+04 1.57293e+01 8.08045e+01 -8.99774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33821e+04 -1.49293e+04 -1.23322e+05 3.04841e+04 -9.28380e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 4.68741e+00 1.87998e-04 DD step 195984999 load imb.: force 21.8% Step Time Lambda 195985000 3919700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22209e+03 1.17511e+04 1.99977e+01 5.32388e+01 -8.95864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39691e+04 -1.50158e+04 -1.23525e+05 3.04033e+04 -9.31215e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 6.75558e+01 1.98949e-04 DD step 195989999 load imb.: force 24.0% Step Time Lambda 195990000 3919800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14211e+03 1.18656e+04 1.33800e+01 4.41562e+01 -8.91766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40415e+04 -1.51187e+04 -1.23271e+05 3.05000e+04 -9.27715e+04 Temperature Pressure (bar) Constr. rmsd 2.98721e+02 6.94580e+01 2.01938e-04 DD step 195994999 load imb.: force 21.8% Step Time Lambda 195995000 3919900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08108e+03 1.18295e+04 1.73964e+01 4.71525e+01 -8.88911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38928e+04 -1.49097e+04 -1.22718e+05 3.06304e+04 -9.20881e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -3.89598e+01 1.96199e-04 DD step 195999999 load imb.: force 21.8% Step Time Lambda 196000000 3920000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95304e+03 1.19564e+04 1.69808e+01 6.59498e+01 -8.99179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35743e+04 -1.51394e+04 -1.23639e+05 3.08915e+04 -9.27478e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 1.02137e+02 1.98783e-04 DD step 196004999 load imb.: force 22.3% Step Time Lambda 196005000 3920100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00479e+03 1.17753e+04 2.45061e+01 6.12003e+01 -8.92430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37945e+04 -1.49434e+04 -1.23115e+05 3.04642e+04 -9.26510e+04 Temperature Pressure (bar) Constr. rmsd 2.98369e+02 3.22433e+01 1.95830e-04 DD step 196009999 load imb.: force 23.3% Step Time Lambda 196010000 3920200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98746e+03 1.19912e+04 1.46123e+01 6.84702e+01 -8.87924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39083e+04 -1.50684e+04 -1.22707e+05 3.07603e+04 -9.19470e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 7.11261e+00 1.89842e-04 DD step 196014999 load imb.: force 21.5% Step Time Lambda 196015000 3920300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11725e+03 1.20125e+04 1.28078e+01 2.96377e+01 -8.92345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39398e+04 -1.50432e+04 -1.23045e+05 3.10853e+04 -9.19600e+04 Temperature Pressure (bar) Constr. rmsd 3.04453e+02 1.02408e+02 2.00891e-04 DD step 196019999 load imb.: force 21.1% Step Time Lambda 196020000 3920400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06841e+03 1.17155e+04 2.67509e+01 4.43841e+01 -8.90466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37505e+04 -1.48666e+04 -1.22809e+05 3.08050e+04 -9.20037e+04 Temperature Pressure (bar) Constr. rmsd 3.01708e+02 -7.74978e-01 1.97501e-04 DD step 196024999 load imb.: force 20.2% Step Time Lambda 196025000 3920500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10991e+03 1.19304e+04 1.08069e+01 5.86753e+01 -8.94579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42859e+04 -1.51106e+04 -1.23745e+05 3.07007e+04 -9.30439e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 7.72512e+01 1.88059e-04 DD step 196029999 load imb.: force 24.0% Step Time Lambda 196030000 3920600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09317e+03 1.21480e+04 1.06780e+01 4.74395e+01 -8.97846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45750e+04 -1.50554e+04 -1.24116e+05 3.06795e+04 -9.34361e+04 Temperature Pressure (bar) Constr. rmsd 3.00479e+02 -3.53405e+01 1.85988e-04 DD step 196034999 load imb.: force 23.7% Step Time Lambda 196035000 3920700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92471e+03 1.18326e+04 4.64692e+01 6.08965e+01 -8.96251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35997e+04 -1.49152e+04 -1.23275e+05 3.04999e+04 -9.27754e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 -1.17452e+01 1.93248e-04 DD step 196039999 load imb.: force 20.8% Step Time Lambda 196040000 3920800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98276e+03 1.19163e+04 1.51641e+01 5.94093e+01 -8.90753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.51849e+04 -1.23440e+05 3.10337e+04 -9.24063e+04 Temperature Pressure (bar) Constr. rmsd 3.03947e+02 -1.15560e+02 2.09476e-04 DD step 196044999 load imb.: force 21.9% Step Time Lambda 196045000 3920900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05738e+03 1.19737e+04 2.35616e+01 5.26464e+01 -8.95499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46073e+04 -1.51457e+04 -1.24196e+05 3.09824e+04 -9.32133e+04 Temperature Pressure (bar) Constr. rmsd 3.03445e+02 -7.15759e+01 1.97984e-04 DD step 196049999 load imb.: force 21.3% Step Time Lambda 196050000 3921000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09854e+03 1.19788e+04 6.85806e+00 5.28546e+01 -8.93249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42852e+04 -1.51390e+04 -1.23612e+05 3.08583e+04 -9.27537e+04 Temperature Pressure (bar) Constr. rmsd 3.02230e+02 4.00137e+01 1.96776e-04 DD step 196054999 load imb.: force 22.8% Step Time Lambda 196055000 3921100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03306e+03 1.18021e+04 1.36208e+01 5.91603e+01 -8.97906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34741e+04 -1.49218e+04 -1.23279e+05 3.07379e+04 -9.25406e+04 Temperature Pressure (bar) Constr. rmsd 3.01051e+02 -8.49769e+00 1.92593e-04 DD step 196059999 load imb.: force 24.8% Step Time Lambda 196060000 3921200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10823e+03 1.19899e+04 2.67360e+01 8.46337e+01 -8.89146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.51211e+04 -1.22974e+05 3.03761e+04 -9.25977e+04 Temperature Pressure (bar) Constr. rmsd 2.97506e+02 4.52947e+01 1.94692e-04 DD step 196064999 load imb.: force 23.1% Step Time Lambda 196065000 3921300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94723e+03 1.19948e+04 2.66902e+01 6.71755e+01 -8.91506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39021e+04 -1.49713e+04 -1.22988e+05 3.06433e+04 -9.23448e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 -6.33929e+00 1.92646e-04 DD step 196069999 load imb.: force 22.0% Step Time Lambda 196070000 3921400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05343e+03 1.17260e+04 1.26642e+01 7.29223e+01 -8.89563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40120e+04 -1.49734e+04 -1.23077e+05 3.04485e+04 -9.26281e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 8.06272e+01 2.00125e-04 DD step 196074999 load imb.: force 21.4% Step Time Lambda 196075000 3921500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98361e+03 1.18321e+04 1.31243e+01 6.49811e+01 -8.94886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35039e+04 -1.50525e+04 -1.23151e+05 3.06162e+04 -9.25350e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 1.82452e+01 1.92434e-04 DD step 196079999 load imb.: force 26.1% Step Time Lambda 196080000 3921600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00290e+03 1.20104e+04 3.00158e+01 7.35873e+01 -8.90754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41365e+04 -1.49882e+04 -1.23083e+05 3.02233e+04 -9.28599e+04 Temperature Pressure (bar) Constr. rmsd 2.96011e+02 2.16809e+01 1.89161e-04 DD step 196084999 load imb.: force 22.2% Step Time Lambda 196085000 3921700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06329e+03 1.20524e+04 7.72748e+00 8.18213e+01 -8.93975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45633e+04 -1.50769e+04 -1.23832e+05 3.04368e+04 -9.33956e+04 Temperature Pressure (bar) Constr. rmsd 2.98102e+02 -6.11970e+01 1.94836e-04 DD step 196089999 load imb.: force 21.6% Step Time Lambda 196090000 3921800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84552e+03 1.19970e+04 1.59313e+01 5.55831e+01 -8.95489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41777e+04 -1.50296e+04 -1.23842e+05 3.09269e+04 -9.29153e+04 Temperature Pressure (bar) Constr. rmsd 3.02902e+02 5.21524e+00 2.05117e-04 DD step 196094999 load imb.: force 21.1% Step Time Lambda 196095000 3921900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28608e+03 1.21566e+04 1.49991e+01 5.47984e+01 -8.95769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41334e+04 -1.51219e+04 -1.23320e+05 3.09734e+04 -9.23464e+04 Temperature Pressure (bar) Constr. rmsd 3.03357e+02 -7.37990e+01 2.01393e-04 DD step 196099999 load imb.: force 19.5% Step Time Lambda 196100000 3922000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95536e+03 1.16131e+04 2.01264e+01 5.57844e+01 -8.96209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33825e+04 -1.49294e+04 -1.23288e+05 3.07280e+04 -9.25604e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 -4.13263e+01 1.84374e-04 DD step 196104999 load imb.: force 22.2% Step Time Lambda 196105000 3922100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13623e+03 1.21561e+04 1.50133e+01 5.43947e+01 -8.91111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45705e+04 -1.52998e+04 -1.23620e+05 3.11880e+04 -9.24316e+04 Temperature Pressure (bar) Constr. rmsd 3.05459e+02 1.02547e+01 2.01920e-04 DD step 196109999 load imb.: force 22.3% Step Time Lambda 196110000 3922200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04322e+03 1.19280e+04 2.05350e+01 7.88943e+01 -8.93652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44678e+04 -1.49979e+04 -1.23760e+05 3.03104e+04 -9.34499e+04 Temperature Pressure (bar) Constr. rmsd 2.96863e+02 1.42011e+01 2.01289e-04 DD step 196114999 load imb.: force 23.6% Step Time Lambda 196115000 3922300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94857e+03 1.19247e+04 1.36131e+01 4.22491e+01 -8.97309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42094e+04 -1.50301e+04 -1.24041e+05 3.04941e+04 -9.35473e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 -1.13817e+02 2.25065e-04 DD step 196119999 load imb.: force 24.2% Step Time Lambda 196120000 3922400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80122e+03 1.20764e+04 1.77870e+01 5.74936e+01 -8.92026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39418e+04 -1.50128e+04 -1.23204e+05 3.08505e+04 -9.23538e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -1.24264e+02 1.96312e-04 DD step 196124999 load imb.: force 24.0% Step Time Lambda 196125000 3922500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86031e+03 1.19739e+04 1.25678e+01 4.37565e+01 -8.93344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44078e+04 -1.51043e+04 -1.23956e+05 3.07556e+04 -9.32003e+04 Temperature Pressure (bar) Constr. rmsd 3.01224e+02 -9.59697e+00 1.97520e-04 DD step 196129999 load imb.: force 22.8% Step Time Lambda 196130000 3922600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87124e+03 1.20291e+04 1.77987e+01 7.82077e+01 -8.93721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40328e+04 -1.50310e+04 -1.23440e+05 3.10329e+04 -9.24068e+04 Temperature Pressure (bar) Constr. rmsd 3.03939e+02 -5.43743e+01 1.98181e-04 DD step 196134999 load imb.: force 21.5% Step Time Lambda 196135000 3922700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92898e+03 1.18689e+04 2.12129e+01 6.00839e+01 -8.96569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43396e+04 -1.49587e+04 -1.24076e+05 3.04623e+04 -9.36137e+04 Temperature Pressure (bar) Constr. rmsd 2.98351e+02 -5.08023e+00 2.00868e-04 DD step 196139999 load imb.: force 25.4% Step Time Lambda 196140000 3922800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09412e+03 1.21414e+04 2.54989e+01 5.66038e+01 -8.93509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47858e+04 -1.51988e+04 -1.24018e+05 3.07435e+04 -9.32744e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 8.23225e+01 1.81551e-04 DD step 196144999 load imb.: force 20.5% Step Time Lambda 196145000 3922900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15568e+03 1.19742e+04 1.25379e+01 4.09870e+01 -8.90792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.51714e+04 -1.23599e+05 3.08779e+04 -9.27216e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 4.29326e+01 1.92970e-04 DD step 196149999 load imb.: force 19.9% Step Time Lambda 196150000 3923000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06773e+03 1.19680e+04 1.73959e+01 5.58294e+01 -8.97910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39764e+04 -1.51287e+04 -1.23787e+05 3.09553e+04 -9.28319e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 4.67282e+01 2.09188e-04 DD step 196154999 load imb.: force 21.7% Step Time Lambda 196155000 3923100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96095e+03 1.18937e+04 2.25179e+01 6.90162e+01 -8.93791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42927e+04 -1.51107e+04 -1.23836e+05 3.09039e+04 -9.29325e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 1.60121e+00 1.94694e-04 DD step 196159999 load imb.: force 19.7% Step Time Lambda 196160000 3923200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03552e+03 1.17484e+04 1.70591e+01 5.89768e+01 -8.91515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41432e+04 -1.49827e+04 -1.23417e+05 3.09034e+04 -9.25141e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 -9.49864e+00 1.99476e-04 DD step 196164999 load imb.: force 22.0% Step Time Lambda 196165000 3923300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99797e+03 1.17109e+04 1.02553e+01 6.60624e+01 -8.91884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36326e+04 -1.49224e+04 -1.22958e+05 3.04445e+04 -9.25137e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 -4.07073e+01 1.94712e-04 DD step 196169999 load imb.: force 21.1% Step Time Lambda 196170000 3923400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17909e+03 1.18675e+04 2.64756e+01 4.81841e+01 -8.87977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38107e+04 -1.50018e+04 -1.22489e+05 3.06565e+04 -9.18324e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 7.71301e+00 1.91987e-04 DD step 196174999 load imb.: force 21.3% Step Time Lambda 196175000 3923500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11980e+03 1.21557e+04 1.85158e+01 5.77061e+01 -8.95350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42830e+04 -1.50821e+04 -1.23548e+05 3.07027e+04 -9.28457e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 -8.33444e+01 1.92591e-04 DD step 196179999 load imb.: force 20.9% Step Time Lambda 196180000 3923600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00716e+03 1.17114e+04 1.67390e+01 8.09527e+01 -8.93509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36331e+04 -1.48789e+04 -1.23047e+05 3.05446e+04 -9.25021e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 1.58074e+01 1.99115e-04 DD step 196184999 load imb.: force 22.1% Step Time Lambda 196185000 3923700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95459e+03 1.15763e+04 2.01124e+01 7.75433e+01 -8.87471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39084e+04 -1.49116e+04 -1.22939e+05 3.08260e+04 -9.21126e+04 Temperature Pressure (bar) Constr. rmsd 3.01913e+02 -2.22020e+01 1.89298e-04 DD step 196189999 load imb.: force 21.2% Step Time Lambda 196190000 3923800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92404e+03 1.21045e+04 1.94041e+01 6.52831e+01 -8.89929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41670e+04 -1.49719e+04 -1.23018e+05 3.07573e+04 -9.22611e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 2.36469e+01 1.98141e-04 DD step 196194999 load imb.: force 20.9% Step Time Lambda 196195000 3923900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21450e+03 1.18568e+04 1.01706e+01 6.06446e+01 -8.92569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43930e+04 -1.51817e+04 -1.23690e+05 3.10337e+04 -9.26559e+04 Temperature Pressure (bar) Constr. rmsd 3.03948e+02 8.34062e+01 1.89996e-04 DD step 196199999 load imb.: force 18.7% Step Time Lambda 196200000 3924000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18396e+03 1.18646e+04 1.52513e+01 5.09248e+01 -8.92586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41016e+04 -1.50197e+04 -1.23265e+05 3.03097e+04 -9.29554e+04 Temperature Pressure (bar) Constr. rmsd 2.96856e+02 1.60183e+01 1.97765e-04 DD step 196204999 load imb.: force 22.3% Step Time Lambda 196205000 3924100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02758e+03 1.18480e+04 1.64342e+01 5.90588e+01 -8.94759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37162e+04 -1.50204e+04 -1.23261e+05 3.05106e+04 -9.27509e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 -7.71711e+01 1.77365e-04 Writing checkpoint, step 196206380 at Wed Apr 8 05:22:38 2015 DD step 196209999 load imb.: force 22.5% Step Time Lambda 196210000 3924200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98861e+03 1.19584e+04 1.26873e+01 5.96843e+01 -8.91462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42421e+04 -1.50704e+04 -1.23439e+05 3.08992e+04 -9.25402e+04 Temperature Pressure (bar) Constr. rmsd 3.02630e+02 -2.08552e+01 1.95973e-04 DD step 196214999 load imb.: force 24.5% Step Time Lambda 196215000 3924300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92724e+03 1.18487e+04 2.18451e+01 6.85594e+01 -8.90246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40212e+04 -1.47778e+04 -1.22957e+05 3.00260e+04 -9.29314e+04 Temperature Pressure (bar) Constr. rmsd 2.94078e+02 5.60010e+01 1.77968e-04 DD step 196219999 load imb.: force 21.0% Step Time Lambda 196220000 3924400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02446e+03 1.18471e+04 2.36979e+01 5.67981e+01 -8.90460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39411e+04 -1.49164e+04 -1.22951e+05 3.09426e+04 -9.20087e+04 Temperature Pressure (bar) Constr. rmsd 3.03056e+02 -2.91695e+01 1.93269e-04 DD step 196224999 load imb.: force 23.8% Step Time Lambda 196225000 3924500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84603e+03 1.17725e+04 6.29259e+00 5.68967e+01 -8.94704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38993e+04 -1.49001e+04 -1.23588e+05 3.06232e+04 -9.29649e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 -1.51403e+01 1.99898e-04 DD step 196229999 load imb.: force 22.0% Step Time Lambda 196230000 3924600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01286e+03 1.20591e+04 2.54490e+01 7.67374e+01 -8.91588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44787e+04 -1.52664e+04 -1.23730e+05 3.07153e+04 -9.30145e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 4.13041e+01 1.90174e-04 DD step 196234999 load imb.: force 21.3% Step Time Lambda 196235000 3924700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95836e+03 1.17423e+04 1.60880e+01 4.78539e+01 -8.91438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.49401e+04 -1.23512e+05 3.10762e+04 -9.24356e+04 Temperature Pressure (bar) Constr. rmsd 3.04363e+02 1.96348e+01 2.06333e-04 DD step 196239999 load imb.: force 23.7% Step Time Lambda 196240000 3924800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09409e+03 1.18061e+04 1.70578e+01 4.80137e+01 -8.87160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42053e+04 -1.51632e+04 -1.23119e+05 3.08067e+04 -9.23125e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 4.69332e+01 1.99118e-04 DD step 196244999 load imb.: force 22.1% Step Time Lambda 196245000 3924900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08097e+03 1.18246e+04 2.53904e+01 8.26330e+01 -8.91342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37950e+04 -1.49248e+04 -1.22840e+05 3.07946e+04 -9.20458e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 6.18641e+00 1.87916e-04 DD step 196249999 load imb.: force 20.8% Step Time Lambda 196250000 3925000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95426e+03 1.19615e+04 1.72022e+01 4.48710e+01 -8.91687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38671e+04 -1.49539e+04 -1.23012e+05 3.08460e+04 -9.21660e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 -1.37561e+01 1.89118e-04 DD step 196254999 load imb.: force 22.0% Step Time Lambda 196255000 3925100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09927e+03 1.18823e+04 1.67733e+01 6.49180e+01 -8.92227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41044e+04 -1.50750e+04 -1.23339e+05 3.00090e+04 -9.33298e+04 Temperature Pressure (bar) Constr. rmsd 2.93912e+02 -1.31999e+01 1.95353e-04 DD step 196259999 load imb.: force 21.4% Step Time Lambda 196260000 3925200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32494e+03 1.15381e+04 1.55354e+01 6.08729e+01 -8.97305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38702e+04 -1.48709e+04 -1.23532e+05 3.03453e+04 -9.31869e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 6.35436e+01 1.95677e-04 DD step 196264999 load imb.: force 20.4% Step Time Lambda 196265000 3925300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03197e+03 1.19187e+04 1.21279e+01 6.66369e+01 -8.93399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40544e+04 -1.50447e+04 -1.23410e+05 3.03869e+04 -9.30226e+04 Temperature Pressure (bar) Constr. rmsd 2.97613e+02 -2.11437e+01 1.87277e-04 DD step 196269999 load imb.: force 23.8% Step Time Lambda 196270000 3925400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01350e+03 1.19034e+04 1.81688e+01 7.49773e+01 -8.95802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40304e+04 -1.50603e+04 -1.23661e+05 3.09964e+04 -9.26644e+04 Temperature Pressure (bar) Constr. rmsd 3.03582e+02 1.82992e+01 1.87522e-04 DD step 196274999 load imb.: force 19.9% Step Time Lambda 196275000 3925500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88435e+03 1.17606e+04 9.76819e+00 6.93815e+01 -8.95377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33603e+04 -1.48358e+04 -1.23010e+05 3.09405e+04 -9.20692e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 3.43596e+01 2.02910e-04 DD step 196279999 load imb.: force 18.2% Step Time Lambda 196280000 3925600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09174e+03 1.18443e+04 2.77229e+01 5.62652e+01 -8.90091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38565e+04 -1.48817e+04 -1.22727e+05 3.07088e+04 -9.20185e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 1.09075e+02 1.89914e-04 DD step 196284999 load imb.: force 23.8% Step Time Lambda 196285000 3925700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05657e+03 1.21782e+04 1.49698e+01 6.39117e+01 -8.91199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42027e+04 -1.51064e+04 -1.23115e+05 3.06270e+04 -9.24883e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 1.07322e+02 2.00099e-04 DD step 196289999 load imb.: force 23.6% Step Time Lambda 196290000 3925800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02943e+03 1.18323e+04 8.77908e+00 7.60770e+01 -8.91813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36110e+04 -1.50075e+04 -1.22853e+05 3.06369e+04 -9.22164e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -6.75420e+01 1.91719e-04 DD step 196294999 load imb.: force 24.4% Step Time Lambda 196295000 3925900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84875e+03 1.19145e+04 1.53393e+01 4.85598e+01 -8.91943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43629e+04 -1.48857e+04 -1.23616e+05 3.06953e+04 -9.29204e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 4.07708e+01 2.00073e-04 DD step 196299999 load imb.: force 23.0% Step Time Lambda 196300000 3926000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09185e+03 1.19067e+04 1.40912e+01 7.88229e+01 -8.92583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47357e+04 -1.52976e+04 -1.24200e+05 3.03444e+04 -9.38557e+04 Temperature Pressure (bar) Constr. rmsd 2.97196e+02 5.34175e+01 1.94170e-04 DD step 196304999 load imb.: force 21.6% Step Time Lambda 196305000 3926100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18328e+03 1.20455e+04 2.35897e+01 3.78177e+01 -8.88419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35388e+04 -1.50944e+04 -1.22185e+05 3.05684e+04 -9.16166e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 3.65734e+01 1.93188e-04 DD step 196309999 load imb.: force 24.7% Step Time Lambda 196310000 3926200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82576e+03 1.19987e+04 1.76298e+01 5.56087e+01 -8.97879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44519e+04 -1.50635e+04 -1.24406e+05 3.07515e+04 -9.36541e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 7.12814e+01 1.89116e-04 DD step 196314999 load imb.: force 22.8% Step Time Lambda 196315000 3926300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05226e+03 1.15871e+04 1.68268e+01 7.54313e+01 -8.98150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29548e+04 -1.47170e+04 -1.22755e+05 3.01964e+04 -9.25588e+04 Temperature Pressure (bar) Constr. rmsd 2.95746e+02 -9.44840e+01 1.92485e-04 DD step 196319999 load imb.: force 22.8% Step Time Lambda 196320000 3926400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03418e+03 1.19465e+04 2.77523e+01 8.97606e+01 -8.88736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39277e+04 -1.50685e+04 -1.22772e+05 3.08926e+04 -9.18790e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 1.21098e+01 1.96517e-04 DD step 196324999 load imb.: force 23.0% Step Time Lambda 196325000 3926500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11965e+03 1.21162e+04 9.90284e+00 5.02226e+01 -8.84911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40550e+04 -1.51286e+04 -1.22379e+05 3.07144e+04 -9.16643e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 4.76548e+01 1.99729e-04 DD step 196329999 load imb.: force 20.5% Step Time Lambda 196330000 3926600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89685e+03 1.17059e+04 1.51657e+01 3.92237e+01 -8.97737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31205e+04 -1.48305e+04 -1.23068e+05 3.04595e+04 -9.26081e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 5.99178e+01 1.86478e-04 DD step 196334999 load imb.: force 20.3% Step Time Lambda 196335000 3926700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92465e+03 1.19495e+04 1.61276e+01 5.49117e+01 -8.90445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36957e+04 -1.50471e+04 -1.22842e+05 3.05976e+04 -9.22444e+04 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 -4.24375e+01 1.99082e-04 DD step 196339999 load imb.: force 19.8% Step Time Lambda 196340000 3926800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02863e+03 1.19998e+04 1.03273e+01 3.62835e+01 -8.87595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45901e+04 -1.51250e+04 -1.23400e+05 3.08332e+04 -9.25664e+04 Temperature Pressure (bar) Constr. rmsd 3.01984e+02 3.58396e+01 1.91574e-04 DD step 196344999 load imb.: force 21.0% Step Time Lambda 196345000 3926900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94084e+03 1.19995e+04 1.50107e+01 6.56319e+01 -8.85858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35679e+04 -1.49427e+04 -1.22075e+05 3.05382e+04 -9.15371e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 2.54901e+01 1.86782e-04 DD step 196349999 load imb.: force 21.7% Step Time Lambda 196350000 3927000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18419e+03 1.20559e+04 1.46754e+01 4.61179e+01 -8.92025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40178e+04 -1.50958e+04 -1.23015e+05 3.05178e+04 -9.24974e+04 Temperature Pressure (bar) Constr. rmsd 2.98895e+02 -3.50266e+01 1.94034e-04 DD step 196354999 load imb.: force 22.5% Step Time Lambda 196355000 3927100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11363e+03 1.18989e+04 1.88111e+01 6.10387e+01 -8.89947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38462e+04 -1.49708e+04 -1.22719e+05 3.09567e+04 -9.17627e+04 Temperature Pressure (bar) Constr. rmsd 3.03193e+02 -7.66011e+01 2.05778e-04 DD step 196359999 load imb.: force 23.0% Step Time Lambda 196360000 3927200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06183e+03 1.18903e+04 1.72795e+01 4.93587e+01 -8.93003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37637e+04 -1.51248e+04 -1.23170e+05 3.00112e+04 -9.31588e+04 Temperature Pressure (bar) Constr. rmsd 2.93933e+02 3.32369e+01 1.96917e-04 DD step 196364999 load imb.: force 23.1% Step Time Lambda 196365000 3927300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08189e+03 1.18936e+04 2.09338e+01 5.80613e+01 -8.99059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42776e+04 -1.50600e+04 -1.24189e+05 3.03354e+04 -9.38536e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 5.99533e+00 1.92279e-04 DD step 196369999 load imb.: force 23.0% Step Time Lambda 196370000 3927400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06138e+03 1.19603e+04 4.00396e+01 4.78307e+01 -8.95150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38944e+04 -1.50017e+04 -1.23302e+05 3.12506e+04 -9.20510e+04 Temperature Pressure (bar) Constr. rmsd 3.06071e+02 -1.40418e+02 2.05255e-04 DD step 196374999 load imb.: force 20.0% Step Time Lambda 196375000 3927500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04268e+03 1.16396e+04 1.35786e+01 6.77276e+01 -8.94204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37366e+04 -1.49146e+04 -1.23308e+05 3.02772e+04 -9.30308e+04 Temperature Pressure (bar) Constr. rmsd 2.96538e+02 -2.82067e+01 1.98771e-04 DD step 196379999 load imb.: force 20.7% Step Time Lambda 196380000 3927600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07056e+03 1.19787e+04 1.89451e+01 6.08469e+01 -9.01207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37141e+04 -1.49733e+04 -1.23679e+05 3.04654e+04 -9.32136e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 -7.04808e+01 1.95278e-04 DD step 196384999 load imb.: force 22.3% Step Time Lambda 196385000 3927700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14763e+03 1.17520e+04 3.57285e+01 8.54635e+01 -8.92219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34356e+04 -1.48907e+04 -1.22527e+05 3.06094e+04 -9.19180e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 3.19448e+01 1.93609e-04 DD step 196389999 load imb.: force 22.5% Step Time Lambda 196390000 3927800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95781e+03 1.17545e+04 3.05073e+01 5.24854e+01 -8.90510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37813e+04 -1.49445e+04 -1.22981e+05 3.03375e+04 -9.26440e+04 Temperature Pressure (bar) Constr. rmsd 2.97128e+02 3.63249e+01 1.92391e-04 DD step 196394999 load imb.: force 21.2% Step Time Lambda 196395000 3927900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94874e+03 1.15481e+04 2.32245e+01 8.69777e+01 -8.91776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35074e+04 -1.48334e+04 -1.22911e+05 3.05847e+04 -9.23266e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 4.69199e+01 1.94506e-04 DD step 196399999 load imb.: force 21.3% Step Time Lambda 196400000 3928000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92465e+03 1.15673e+04 9.89167e+00 5.67917e+01 -8.91730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35368e+04 -1.48818e+04 -1.23033e+05 3.08646e+04 -9.21684e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 -2.62413e+01 1.86609e-04 DD step 196404999 load imb.: force 22.6% Step Time Lambda 196405000 3928100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00736e+03 1.20143e+04 2.69054e+01 7.96351e+01 -8.90806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39004e+04 -1.49676e+04 -1.22820e+05 3.08628e+04 -9.19576e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 1.09928e+02 1.90936e-04 DD step 196409999 load imb.: force 22.5% Step Time Lambda 196410000 3928200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10092e+03 1.20455e+04 2.60748e+01 6.07804e+01 -8.95776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41042e+04 -1.51100e+04 -1.23559e+05 3.12790e+04 -9.22796e+04 Temperature Pressure (bar) Constr. rmsd 3.06350e+02 1.13721e+02 1.94662e-04 DD step 196414999 load imb.: force 23.6% Step Time Lambda 196415000 3928300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14155e+03 1.19512e+04 1.26085e+01 5.19707e+01 -8.92007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40983e+04 -1.49710e+04 -1.23113e+05 3.09434e+04 -9.21693e+04 Temperature Pressure (bar) Constr. rmsd 3.03063e+02 -4.44559e+00 2.02037e-04 DD step 196419999 load imb.: force 23.9% Step Time Lambda 196420000 3928400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01550e+03 1.18080e+04 1.87756e+01 4.52608e+01 -8.94532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37121e+04 -1.48942e+04 -1.23172e+05 3.07313e+04 -9.24407e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 -6.47267e+01 2.10577e-04 DD step 196424999 load imb.: force 22.6% Step Time Lambda 196425000 3928500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02716e+03 1.18235e+04 1.90279e+01 6.09131e+01 -8.92966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41848e+04 -1.49700e+04 -1.23521e+05 3.01192e+04 -9.34015e+04 Temperature Pressure (bar) Constr. rmsd 2.94991e+02 1.78640e+01 1.93574e-04 DD step 196429999 load imb.: force 23.3% Step Time Lambda 196430000 3928600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93890e+03 1.18768e+04 1.49739e+01 4.03322e+01 -8.90737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42078e+04 -1.49499e+04 -1.23360e+05 3.01553e+04 -9.32050e+04 Temperature Pressure (bar) Constr. rmsd 2.95345e+02 -6.26147e+01 2.01031e-04 DD step 196434999 load imb.: force 21.9% Step Time Lambda 196435000 3928700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05407e+03 1.20130e+04 2.29850e+01 7.91265e+01 -8.93518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42090e+04 -1.51880e+04 -1.23580e+05 3.05864e+04 -9.29932e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -2.67506e+01 1.96105e-04 DD step 196439999 load imb.: force 23.3% Step Time Lambda 196440000 3928800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16342e+03 1.20457e+04 2.48862e+01 6.47025e+01 -8.94638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35099e+04 -1.49955e+04 -1.22670e+05 3.04631e+04 -9.22074e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 -7.18914e+00 1.96954e-04 DD step 196444999 load imb.: force 20.3% Step Time Lambda 196445000 3928900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13492e+03 1.21171e+04 2.31783e+01 5.83194e+01 -8.91008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38471e+04 -1.51690e+04 -1.22783e+05 3.07545e+04 -9.20289e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 -1.05212e+01 1.93400e-04 DD step 196449999 load imb.: force 20.4% Step Time Lambda 196450000 3929000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10513e+03 1.18724e+04 2.59706e+01 5.30762e+01 -8.89873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38861e+04 -1.51089e+04 -1.22926e+05 3.07653e+04 -9.21605e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 9.36311e+01 2.07886e-04 DD step 196454999 load imb.: force 28.7% Step Time Lambda 196455000 3929100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89923e+03 1.19421e+04 1.19320e+01 6.11422e+01 -8.90892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39454e+04 -1.49062e+04 -1.23026e+05 3.06588e+04 -9.23676e+04 Temperature Pressure (bar) Constr. rmsd 3.00275e+02 -6.95104e+01 1.90074e-04 DD step 196459999 load imb.: force 23.2% Step Time Lambda 196460000 3929200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99640e+03 1.20374e+04 1.66933e+01 4.92976e+01 -8.93111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46425e+04 -1.50878e+04 -1.23942e+05 3.05224e+04 -9.34191e+04 Temperature Pressure (bar) Constr. rmsd 2.98940e+02 -8.24254e+01 1.98657e-04 DD step 196464999 load imb.: force 24.4% Step Time Lambda 196465000 3929300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99249e+03 1.17288e+04 1.66165e+01 5.64651e+01 -8.90560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39325e+04 -1.49633e+04 -1.23157e+05 3.12161e+04 -9.19413e+04 Temperature Pressure (bar) Constr. rmsd 3.05734e+02 9.04733e+01 1.89739e-04 DD step 196469999 load imb.: force 21.1% Step Time Lambda 196470000 3929400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02543e+03 1.18642e+04 2.36856e+01 6.43442e+01 -8.98479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33954e+04 -1.49589e+04 -1.23225e+05 3.09478e+04 -9.22768e+04 Temperature Pressure (bar) Constr. rmsd 3.03106e+02 -2.44016e+01 1.98201e-04 DD step 196474999 load imb.: force 21.7% Step Time Lambda 196475000 3929500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05978e+03 1.20989e+04 6.16250e+00 5.22113e+01 -8.96856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45164e+04 -1.51334e+04 -1.24118e+05 3.07157e+04 -9.34026e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 2.86203e+01 2.06338e-04 DD step 196479999 load imb.: force 22.1% Step Time Lambda 196480000 3929600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93201e+03 1.19888e+04 3.17285e+01 7.48195e+01 -8.94551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39000e+04 -1.49632e+04 -1.23291e+05 3.08923e+04 -9.23986e+04 Temperature Pressure (bar) Constr. rmsd 3.02562e+02 2.23227e+01 2.00485e-04 DD step 196484999 load imb.: force 21.7% Step Time Lambda 196485000 3929700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13185e+03 1.21573e+04 1.72573e+01 6.86720e+01 -8.91609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45384e+04 -1.53801e+04 -1.23704e+05 3.04665e+04 -9.32378e+04 Temperature Pressure (bar) Constr. rmsd 2.98392e+02 -2.54843e+01 1.87745e-04 DD step 196489999 load imb.: force 21.7% Step Time Lambda 196490000 3929800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09338e+03 1.17999e+04 6.75826e+00 6.33861e+01 -8.92425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39276e+04 -1.49976e+04 -1.23204e+05 3.05132e+04 -9.26911e+04 Temperature Pressure (bar) Constr. rmsd 2.98849e+02 -5.69220e+01 1.98392e-04 DD step 196494999 load imb.: force 21.7% Step Time Lambda 196495000 3929900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03349e+03 1.19014e+04 2.38999e+01 6.47230e+01 -8.90164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39782e+04 -1.50341e+04 -1.23005e+05 3.02185e+04 -9.27866e+04 Temperature Pressure (bar) Constr. rmsd 2.95964e+02 1.30765e+01 1.81834e-04 DD step 196499999 load imb.: force 20.8% Step Time Lambda 196500000 3930000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96057e+03 1.21245e+04 1.48159e+01 5.53715e+01 -8.85429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45650e+04 -1.51236e+04 -1.23076e+05 3.05137e+04 -9.25626e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 2.58037e+00 2.01472e-04 DD step 196504999 load imb.: force 20.0% Step Time Lambda 196505000 3930100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86306e+03 1.19654e+04 6.80903e+00 8.10539e+01 -8.92309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39848e+04 -1.50508e+04 -1.23350e+05 3.06494e+04 -9.27009e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 -8.18291e+00 1.96825e-04 DD step 196509999 load imb.: force 18.7% Step Time Lambda 196510000 3930200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03602e+03 1.20838e+04 3.82183e+01 7.03499e+01 -8.95140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41209e+04 -1.51078e+04 -1.23514e+05 3.04858e+04 -9.30286e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 8.38686e+01 1.91579e-04 DD step 196514999 load imb.: force 21.7% Step Time Lambda 196515000 3930300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86377e+03 1.20051e+04 1.86594e+01 5.34079e+01 -8.88224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40536e+04 -1.50518e+04 -1.22987e+05 3.11225e+04 -9.18642e+04 Temperature Pressure (bar) Constr. rmsd 3.04817e+02 8.55260e+01 2.02513e-04 DD step 196519999 load imb.: force 23.0% Step Time Lambda 196520000 3930400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86502e+03 1.20398e+04 1.49611e+01 6.22941e+01 -8.94921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39909e+04 -1.50316e+04 -1.23533e+05 3.07949e+04 -9.27376e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 1.11509e+01 2.00675e-04 DD step 196524999 load imb.: force 19.9% Step Time Lambda 196525000 3930500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17424e+03 1.15625e+04 1.28884e+01 6.87603e+01 -8.95025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34568e+04 -1.48900e+04 -1.23031e+05 3.06944e+04 -9.23366e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 9.14847e+01 1.95140e-04 DD step 196529999 load imb.: force 20.3% Step Time Lambda 196530000 3930600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25167e+03 1.17243e+04 2.63662e+01 7.41569e+01 -8.88898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42482e+04 -1.49193e+04 -1.22981e+05 3.06035e+04 -9.23773e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 5.35002e+01 1.95262e-04 DD step 196534999 load imb.: force 21.9% Step Time Lambda 196535000 3930700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03954e+03 1.18283e+04 1.42690e+01 6.27197e+01 -8.96149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36100e+04 -1.50748e+04 -1.23355e+05 3.06834e+04 -9.26715e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 -1.49681e+01 2.02190e-04 DD step 196539999 load imb.: force 20.7% Step Time Lambda 196540000 3930800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10541e+03 1.20786e+04 1.43556e+01 5.33053e+01 -8.98340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44706e+04 -1.51342e+04 -1.24187e+05 3.09319e+04 -9.32552e+04 Temperature Pressure (bar) Constr. rmsd 3.02950e+02 -3.71660e+01 2.01101e-04 DD step 196544999 load imb.: force 21.0% Step Time Lambda 196545000 3930900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02134e+03 1.17931e+04 1.71662e+01 6.37362e+01 -8.92196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40310e+04 -1.51264e+04 -1.23482e+05 3.06688e+04 -9.28128e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 2.78510e+01 1.99055e-04 DD step 196549999 load imb.: force 22.1% Step Time Lambda 196550000 3931000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15027e+03 1.17556e+04 2.16822e+01 5.52413e+01 -8.96762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35134e+04 -1.49700e+04 -1.23177e+05 3.07388e+04 -9.24380e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 -7.23941e+01 2.07322e-04 DD step 196554999 load imb.: force 21.2% Step Time Lambda 196555000 3931100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07629e+03 1.19734e+04 2.53119e+01 6.17704e+01 -8.92477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41600e+04 -1.49941e+04 -1.23265e+05 3.05030e+04 -9.27620e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 3.23351e+01 2.02757e-04 DD step 196559999 load imb.: force 20.7% Step Time Lambda 196560000 3931200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98207e+03 1.17785e+04 2.18819e+01 5.36571e+01 -8.93377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39255e+04 -1.49279e+04 -1.23355e+05 3.10034e+04 -9.23515e+04 Temperature Pressure (bar) Constr. rmsd 3.03651e+02 3.55497e+01 2.02808e-04 DD step 196564999 load imb.: force 20.6% Step Time Lambda 196565000 3931300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22475e+03 1.15808e+04 1.39085e+01 7.74785e+01 -8.94340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32336e+04 -1.48002e+04 -1.22571e+05 3.07618e+04 -9.18090e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 -1.71238e+01 2.05972e-04 DD step 196569999 load imb.: force 24.0% Step Time Lambda 196570000 3931400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20788e+03 1.19264e+04 2.65775e+01 4.24501e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41485e+04 -1.51251e+04 -1.23195e+05 3.08611e+04 -9.23337e+04 Temperature Pressure (bar) Constr. rmsd 3.02257e+02 -4.37351e+00 1.97363e-04 DD step 196574999 load imb.: force 22.9% Step Time Lambda 196575000 3931500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06645e+03 1.19217e+04 1.43941e+01 8.21177e+01 -8.95977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43515e+04 -1.51275e+04 -1.23992e+05 3.11847e+04 -9.28073e+04 Temperature Pressure (bar) Constr. rmsd 3.05426e+02 3.81044e+01 2.05625e-04 DD step 196579999 load imb.: force 20.5% Step Time Lambda 196580000 3931600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09964e+03 1.19712e+04 1.59062e+01 6.21870e+01 -8.93706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42916e+04 -1.52168e+04 -1.23730e+05 3.05868e+04 -9.31432e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 7.10160e+01 1.97325e-04 DD step 196584999 load imb.: force 26.5% Step Time Lambda 196585000 3931700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79842e+03 1.20256e+04 1.16556e+01 5.89520e+01 -8.88526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46140e+04 -1.49686e+04 -1.23540e+05 3.08446e+04 -9.26959e+04 Temperature Pressure (bar) Constr. rmsd 3.02095e+02 -2.20380e+01 1.97102e-04 DD step 196589999 load imb.: force 19.1% Step Time Lambda 196590000 3931800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02337e+03 1.20650e+04 1.43079e+01 5.96552e+01 -8.93283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37753e+04 -1.50480e+04 -1.22989e+05 3.06000e+04 -9.23893e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 3.47219e+01 2.00747e-04 DD step 196594999 load imb.: force 22.6% Step Time Lambda 196595000 3931900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06572e+03 1.18880e+04 1.10227e+01 5.83287e+01 -8.93628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36725e+04 -1.49787e+04 -1.22991e+05 3.12251e+04 -9.17659e+04 Temperature Pressure (bar) Constr. rmsd 3.05822e+02 6.38029e+01 2.09569e-04 DD step 196599999 load imb.: force 21.0% Step Time Lambda 196600000 3932000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13797e+03 1.20018e+04 1.24931e+01 7.18533e+01 -8.88495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.51301e+04 -1.23112e+05 3.04024e+04 -9.27094e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 -1.76393e+01 1.91995e-04 DD step 196604999 load imb.: force 21.6% Step Time Lambda 196605000 3932100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96006e+03 1.17253e+04 3.38226e+01 5.88741e+01 -8.95339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43139e+04 -1.49235e+04 -1.23993e+05 3.08737e+04 -9.31195e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 -6.54972e+01 1.96831e-04 DD step 196609999 load imb.: force 23.5% Step Time Lambda 196610000 3932200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13138e+03 1.19170e+04 9.96255e+00 6.73343e+01 -8.95116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39061e+04 -1.49624e+04 -1.23254e+05 3.04528e+04 -9.28016e+04 Temperature Pressure (bar) Constr. rmsd 2.98258e+02 -6.05240e+01 1.94416e-04 DD step 196614999 load imb.: force 22.9% Step Time Lambda 196615000 3932300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18398e+03 1.19994e+04 1.09827e+01 5.10932e+01 -8.91339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38334e+04 -1.50570e+04 -1.22779e+05 3.02850e+04 -9.24938e+04 Temperature Pressure (bar) Constr. rmsd 2.96614e+02 -5.88277e+01 2.02975e-04 DD step 196619999 load imb.: force 23.5% Step Time Lambda 196620000 3932400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08097e+03 1.19181e+04 2.05211e+01 5.88451e+01 -8.90856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41079e+04 -1.50783e+04 -1.23193e+05 3.06264e+04 -9.25670e+04 Temperature Pressure (bar) Constr. rmsd 2.99958e+02 1.32941e+01 1.92122e-04 DD step 196624999 load imb.: force 25.2% Step Time Lambda 196625000 3932500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20995e+03 1.21649e+04 5.92238e+00 5.37251e+01 -8.89281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.51620e+04 -1.23191e+05 3.07666e+04 -9.24247e+04 Temperature Pressure (bar) Constr. rmsd 3.01331e+02 6.96460e+01 1.91074e-04 DD step 196629999 load imb.: force 22.3% Step Time Lambda 196630000 3932600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98364e+03 1.19689e+04 4.11962e+00 4.92806e+01 -8.94818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37566e+04 -1.50399e+04 -1.23272e+05 3.08540e+04 -9.24185e+04 Temperature Pressure (bar) Constr. rmsd 3.02187e+02 8.81409e+00 1.85462e-04 DD step 196634999 load imb.: force 21.3% Step Time Lambda 196635000 3932700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05650e+03 1.17272e+04 1.08557e+01 4.80129e+01 -8.93706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41586e+04 -1.49159e+04 -1.23603e+05 3.08682e+04 -9.27344e+04 Temperature Pressure (bar) Constr. rmsd 3.02327e+02 6.90382e+01 1.89758e-04 DD step 196639999 load imb.: force 23.2% Step Time Lambda 196640000 3932800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05449e+03 1.18915e+04 1.57722e+01 5.65156e+01 -8.98023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35965e+04 -1.49359e+04 -1.23316e+05 3.03644e+04 -9.29521e+04 Temperature Pressure (bar) Constr. rmsd 2.97392e+02 -6.13610e+01 1.92033e-04 DD step 196644999 load imb.: force 22.1% Step Time Lambda 196645000 3932900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92518e+03 1.15560e+04 2.42899e+01 6.26164e+01 -8.89214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30395e+04 -1.48329e+04 -1.22226e+05 3.05268e+04 -9.16989e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 -1.00952e+02 1.95985e-04 DD step 196649999 load imb.: force 21.1% Step Time Lambda 196650000 3933000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91157e+03 1.19635e+04 2.68235e+01 5.42470e+01 -8.95429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36035e+04 -1.50150e+04 -1.23205e+05 3.10113e+04 -9.21941e+04 Temperature Pressure (bar) Constr. rmsd 3.03728e+02 -4.52135e+01 2.04770e-04 DD step 196654999 load imb.: force 20.8% Step Time Lambda 196655000 3933100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07382e+03 1.19107e+04 2.82966e+01 8.39347e+01 -8.93863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39740e+04 -1.50073e+04 -1.23271e+05 3.03468e+04 -9.29241e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 -3.31274e+01 1.97002e-04 DD step 196659999 load imb.: force 23.0% Step Time Lambda 196660000 3933200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00968e+03 1.20570e+04 1.62517e+01 8.19114e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46396e+04 -1.49923e+04 -1.23592e+05 3.05242e+04 -9.30673e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 -6.74581e-01 1.86436e-04 Writing checkpoint, step 196664040 at Wed Apr 8 05:37:38 2015 DD step 196664999 load imb.: force 22.3% Step Time Lambda 196665000 3933300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00171e+03 1.18890e+04 1.27527e+01 7.22180e+01 -8.90255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40940e+04 -1.48616e+04 -1.23005e+05 3.06819e+04 -9.23236e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 7.75499e+01 1.98967e-04 DD step 196669999 load imb.: force 20.9% Step Time Lambda 196670000 3933400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02817e+03 1.18470e+04 8.20954e+00 6.03075e+01 -8.96103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35371e+04 -1.49485e+04 -1.23152e+05 3.09154e+04 -9.22368e+04 Temperature Pressure (bar) Constr. rmsd 3.02788e+02 -1.69652e+01 2.05722e-04 DD step 196674999 load imb.: force 18.9% Step Time Lambda 196675000 3933500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17024e+03 1.18788e+04 1.64527e+01 6.88693e+01 -8.91966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38266e+04 -1.49929e+04 -1.22882e+05 3.05907e+04 -9.22911e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 4.10181e+00 1.94869e-04 DD step 196679999 load imb.: force 20.7% Step Time Lambda 196680000 3933600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07539e+03 1.21615e+04 1.23964e+01 5.88508e+01 -8.87945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47949e+04 -1.52378e+04 -1.23519e+05 3.03978e+04 -9.31212e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 1.43080e+00 1.92151e-04 DD step 196684999 load imb.: force 21.2% Step Time Lambda 196685000 3933700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21664e+03 1.18853e+04 2.19351e+01 6.56493e+01 -8.91246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37134e+04 -1.50246e+04 -1.22673e+05 3.04089e+04 -9.22643e+04 Temperature Pressure (bar) Constr. rmsd 2.97828e+02 3.14600e+01 1.93432e-04 DD step 196689999 load imb.: force 20.2% Step Time Lambda 196690000 3933800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02728e+03 1.18305e+04 1.12999e+01 4.06993e+01 -8.94547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34237e+04 -1.48714e+04 -1.22840e+05 3.03522e+04 -9.24879e+04 Temperature Pressure (bar) Constr. rmsd 2.97272e+02 -2.99238e+01 1.96367e-04 DD step 196694999 load imb.: force 19.7% Step Time Lambda 196695000 3933900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06917e+03 1.18191e+04 2.67658e+01 4.46363e+01 -8.89390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32809e+04 -1.49389e+04 -1.22199e+05 3.10367e+04 -9.11625e+04 Temperature Pressure (bar) Constr. rmsd 3.03977e+02 -4.80229e+01 2.02015e-04 DD step 196699999 load imb.: force 21.3% Step Time Lambda 196700000 3934000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27547e+03 1.18841e+04 1.66365e+01 8.96293e+01 -8.98061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40362e+04 -1.51600e+04 -1.23736e+05 3.06874e+04 -9.30490e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 3.66596e+01 1.93647e-04 DD step 196704999 load imb.: force 22.5% Step Time Lambda 196705000 3934100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95872e+03 1.19376e+04 1.74247e+01 8.08012e+01 -8.93875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43961e+04 -1.49703e+04 -1.23759e+05 3.04694e+04 -9.32899e+04 Temperature Pressure (bar) Constr. rmsd 2.98420e+02 -5.03894e+00 1.90011e-04 DD step 196709999 load imb.: force 25.6% Step Time Lambda 196710000 3934200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12424e+03 1.19980e+04 1.52361e+01 6.12584e+01 -8.93480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42875e+04 -1.51780e+04 -1.23615e+05 3.05559e+04 -9.30589e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 -8.31080e+01 2.09445e-04 DD step 196714999 load imb.: force 24.7% Step Time Lambda 196715000 3934300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99406e+03 1.18568e+04 1.87068e+01 4.84984e+01 -8.92424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43777e+04 -1.49739e+04 -1.23676e+05 3.05256e+04 -9.31504e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 1.96931e+01 1.96616e-04 DD step 196719999 load imb.: force 20.3% Step Time Lambda 196720000 3934400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99706e+03 1.19418e+04 1.43936e+01 5.19191e+01 -8.88452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44153e+04 -1.49486e+04 -1.23204e+05 3.02746e+04 -9.29293e+04 Temperature Pressure (bar) Constr. rmsd 2.96512e+02 8.38067e+01 1.98888e-04 DD step 196724999 load imb.: force 23.8% Step Time Lambda 196725000 3934500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27608e+03 1.17819e+04 1.27563e+01 5.22444e+01 -8.93745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43327e+04 -1.49278e+04 -1.23512e+05 3.10262e+04 -9.24858e+04 Temperature Pressure (bar) Constr. rmsd 3.03874e+02 5.65723e+01 1.94260e-04 DD step 196729999 load imb.: force 20.6% Step Time Lambda 196730000 3934600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89334e+03 1.18565e+04 1.31923e+01 5.33464e+01 -8.93778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38419e+04 -1.49408e+04 -1.23344e+05 3.02502e+04 -9.30940e+04 Temperature Pressure (bar) Constr. rmsd 2.96274e+02 3.56264e+01 1.88989e-04 DD step 196734999 load imb.: force 22.8% Step Time Lambda 196735000 3934700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05253e+03 1.20823e+04 8.37496e+00 5.14613e+01 -8.94448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.51705e+04 -1.23802e+05 3.12596e+04 -9.25420e+04 Temperature Pressure (bar) Constr. rmsd 3.06160e+02 3.92886e+01 2.03544e-04 DD step 196739999 load imb.: force 26.6% Step Time Lambda 196740000 3934800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05175e+03 1.18477e+04 1.77574e+01 7.02307e+01 -8.95612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41877e+04 -1.50281e+04 -1.23790e+05 3.07838e+04 -9.30057e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 -1.96196e+01 2.13282e-04 DD step 196744999 load imb.: force 22.8% Step Time Lambda 196745000 3934900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92927e+03 1.17394e+04 1.84102e+01 7.31272e+01 -8.89699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43020e+04 -1.48715e+04 -1.23383e+05 3.11185e+04 -9.22648e+04 Temperature Pressure (bar) Constr. rmsd 3.04778e+02 1.51211e+00 1.96922e-04 DD step 196749999 load imb.: force 23.2% Step Time Lambda 196750000 3935000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01207e+03 1.19235e+04 1.27553e+01 7.93775e+01 -8.94524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38955e+04 -1.50017e+04 -1.23322e+05 3.02250e+04 -9.30969e+04 Temperature Pressure (bar) Constr. rmsd 2.96027e+02 -9.08168e+00 1.90495e-04 DD step 196754999 load imb.: force 22.5% Step Time Lambda 196755000 3935100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84707e+03 1.17797e+04 1.80729e+01 8.20357e+01 -8.90112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37476e+04 -1.48706e+04 -1.22903e+05 3.05515e+04 -9.23511e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 -7.10246e+01 1.95892e-04 DD step 196759999 load imb.: force 22.0% Step Time Lambda 196760000 3935200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92621e+03 1.18064e+04 2.73973e+01 5.28916e+01 -8.94048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38239e+04 -1.49030e+04 -1.23319e+05 3.02457e+04 -9.30730e+04 Temperature Pressure (bar) Constr. rmsd 2.96230e+02 -6.77407e+01 1.87180e-04 DD step 196764999 load imb.: force 21.5% Step Time Lambda 196765000 3935300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95531e+03 1.20263e+04 1.68075e+01 5.05184e+01 -8.89844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34182e+04 -1.49787e+04 -1.22332e+05 3.07703e+04 -9.15621e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 -2.06718e+01 1.99308e-04 DD step 196769999 load imb.: force 20.8% Step Time Lambda 196770000 3935400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87982e+03 1.18541e+04 1.64933e+01 4.52884e+01 -8.93713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36320e+04 -1.49166e+04 -1.23124e+05 3.01556e+04 -9.29686e+04 Temperature Pressure (bar) Constr. rmsd 2.95347e+02 -1.00455e+02 1.80324e-04 DD step 196774999 load imb.: force 22.6% Step Time Lambda 196775000 3935500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03407e+03 1.17619e+04 2.26823e+01 3.64745e+01 -8.87715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35764e+04 -1.48354e+04 -1.22328e+05 3.09269e+04 -9.14012e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 1.20360e+01 2.02093e-04 DD step 196779999 load imb.: force 20.7% Step Time Lambda 196780000 3935600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05029e+03 1.18803e+04 1.66865e+01 6.47723e+01 -8.92280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38594e+04 -1.50019e+04 -1.23077e+05 3.05653e+04 -9.25119e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 -1.39592e+01 1.90765e-04 DD step 196784999 load imb.: force 21.8% Step Time Lambda 196785000 3935700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14724e+03 1.18828e+04 1.88909e+01 6.50494e+01 -8.95007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33256e+04 -1.50623e+04 -1.22775e+05 3.07014e+04 -9.20731e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 -8.86138e+01 1.99422e-04 DD step 196789999 load imb.: force 21.3% Step Time Lambda 196790000 3935800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92977e+03 1.19695e+04 1.45412e+01 6.32405e+01 -8.88611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42553e+04 -1.51205e+04 -1.23260e+05 3.10611e+04 -9.21987e+04 Temperature Pressure (bar) Constr. rmsd 3.04216e+02 3.54709e+01 1.97523e-04 DD step 196794999 load imb.: force 21.6% Step Time Lambda 196795000 3935900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15009e+03 1.17298e+04 2.02764e+01 6.76415e+01 -8.94236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35668e+04 -1.49442e+04 -1.22967e+05 3.03176e+04 -9.26492e+04 Temperature Pressure (bar) Constr. rmsd 2.96934e+02 -5.82594e+01 2.00905e-04 DD step 196799999 load imb.: force 24.7% Step Time Lambda 196800000 3936000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99535e+03 1.18007e+04 9.17866e+00 4.22431e+01 -8.95800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40444e+04 -1.49403e+04 -1.23717e+05 3.08869e+04 -9.28303e+04 Temperature Pressure (bar) Constr. rmsd 3.02510e+02 -4.94709e+01 1.98132e-04 DD step 196804999 load imb.: force 22.3% Step Time Lambda 196805000 3936100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00177e+03 1.19010e+04 1.53480e+01 5.67508e+01 -8.88806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42790e+04 -1.50971e+04 -1.23282e+05 3.08485e+04 -9.24334e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 1.56490e+01 2.08624e-04 DD step 196809999 load imb.: force 21.3% Step Time Lambda 196810000 3936200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19568e+03 1.17545e+04 2.07363e+01 5.55675e+01 -8.94075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35577e+04 -1.49129e+04 -1.22852e+05 3.05320e+04 -9.23196e+04 Temperature Pressure (bar) Constr. rmsd 2.99034e+02 -2.36959e+00 1.93530e-04 DD step 196814999 load imb.: force 22.9% Step Time Lambda 196815000 3936300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10420e+03 1.19177e+04 1.65113e+01 5.82365e+01 -8.94524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36365e+04 -1.49298e+04 -1.22922e+05 3.07937e+04 -9.21284e+04 Temperature Pressure (bar) Constr. rmsd 3.01597e+02 6.80601e+01 1.98470e-04 DD step 196819999 load imb.: force 22.1% Step Time Lambda 196820000 3936400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98009e+03 1.20567e+04 9.03521e+00 8.72741e+01 -8.94469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43526e+04 -1.50344e+04 -1.23701e+05 3.09317e+04 -9.27691e+04 Temperature Pressure (bar) Constr. rmsd 3.02948e+02 5.30640e+01 1.91531e-04 DD step 196824999 load imb.: force 20.0% Step Time Lambda 196825000 3936500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97265e+03 1.19430e+04 2.09315e+01 6.15822e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44608e+04 -1.49911e+04 -1.23596e+05 3.05970e+04 -9.29988e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 2.54027e+01 1.88937e-04 DD step 196829999 load imb.: force 21.4% Step Time Lambda 196830000 3936600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24207e+03 1.18799e+04 8.87909e+00 6.54343e+01 -8.97367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36042e+04 -1.50880e+04 -1.23233e+05 3.08518e+04 -9.23808e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 -5.35387e+01 2.10348e-04 DD step 196834999 load imb.: force 23.2% Step Time Lambda 196835000 3936700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98846e+03 1.23030e+04 2.14859e+01 6.82403e+01 -8.94818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41036e+04 -1.51408e+04 -1.23345e+05 3.06707e+04 -9.26743e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 -6.35551e+01 2.07186e-04 DD step 196839999 load imb.: force 27.4% Step Time Lambda 196840000 3936800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91765e+03 1.17783e+04 2.47484e+01 5.56419e+01 -8.94278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36896e+04 -1.50104e+04 -1.23351e+05 3.10003e+04 -9.23511e+04 Temperature Pressure (bar) Constr. rmsd 3.03620e+02 -8.65898e+01 2.07739e-04 DD step 196844999 load imb.: force 21.0% Step Time Lambda 196845000 3936900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19762e+03 1.20238e+04 9.95435e+00 8.15792e+01 -8.93726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35880e+04 -1.50267e+04 -1.22674e+05 3.06808e+04 -9.19935e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -1.70654e+01 1.92139e-04 DD step 196849999 load imb.: force 21.0% Step Time Lambda 196850000 3937000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81583e+03 1.18133e+04 2.58199e+01 6.52849e+01 -8.91823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42867e+04 -1.49144e+04 -1.23663e+05 3.07275e+04 -9.29358e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 1.21980e+01 1.99656e-04 DD step 196854999 load imb.: force 24.2% Step Time Lambda 196855000 3937100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94875e+03 1.20076e+04 1.46622e+01 5.16922e+01 -8.92150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38315e+04 -1.50090e+04 -1.23033e+05 3.09480e+04 -9.20848e+04 Temperature Pressure (bar) Constr. rmsd 3.03108e+02 -1.46738e+01 1.93975e-04 DD step 196859999 load imb.: force 20.3% Step Time Lambda 196860000 3937200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10581e+03 1.20839e+04 2.69313e+01 6.15289e+01 -8.90031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43544e+04 -1.51572e+04 -1.23237e+05 3.06165e+04 -9.26201e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 -5.59454e+01 1.96204e-04 DD step 196864999 load imb.: force 21.7% Step Time Lambda 196865000 3937300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18559e+03 1.18221e+04 1.31758e+01 4.27338e+01 -8.94581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33587e+04 -1.50125e+04 -1.22766e+05 3.07085e+04 -9.20572e+04 Temperature Pressure (bar) Constr. rmsd 3.00763e+02 -4.63190e+01 1.92338e-04 DD step 196869999 load imb.: force 21.5% Step Time Lambda 196870000 3937400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10792e+03 1.19660e+04 2.48981e+01 5.54422e+01 -8.87209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37329e+04 -1.50919e+04 -1.22391e+05 3.03152e+04 -9.20761e+04 Temperature Pressure (bar) Constr. rmsd 2.96911e+02 -5.69648e+01 1.99703e-04 DD step 196874999 load imb.: force 22.4% Step Time Lambda 196875000 3937500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14901e+03 1.18559e+04 1.87555e+01 8.56042e+01 -8.94783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38204e+04 -1.50123e+04 -1.23202e+05 3.04786e+04 -9.27230e+04 Temperature Pressure (bar) Constr. rmsd 2.98511e+02 -6.29626e+01 1.82958e-04 DD step 196879999 load imb.: force 21.5% Step Time Lambda 196880000 3937600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89524e+03 1.19622e+04 8.75366e+00 5.85311e+01 -8.97137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33451e+04 -1.48559e+04 -1.22990e+05 3.07882e+04 -9.22018e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 -9.97490e+01 2.15608e-04 DD step 196884999 load imb.: force 21.8% Step Time Lambda 196885000 3937700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93348e+03 1.19875e+04 1.24018e+01 4.97593e+01 -8.91775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44762e+04 -1.49777e+04 -1.23648e+05 3.09238e+04 -9.27244e+04 Temperature Pressure (bar) Constr. rmsd 3.02871e+02 5.79998e+01 1.99756e-04 DD step 196889999 load imb.: force 20.9% Step Time Lambda 196890000 3937800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05138e+03 1.16945e+04 1.52728e+01 5.68890e+01 -8.96252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32660e+04 -1.49260e+04 -1.22999e+05 3.03498e+04 -9.26493e+04 Temperature Pressure (bar) Constr. rmsd 2.97250e+02 1.45059e+01 1.85524e-04 DD step 196894999 load imb.: force 21.1% Step Time Lambda 196895000 3937900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07726e+03 1.17193e+04 1.09272e+01 6.48652e+01 -8.95577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34833e+04 -1.49047e+04 -1.23073e+05 3.08932e+04 -9.21802e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 1.75717e+01 1.96104e-04 DD step 196899999 load imb.: force 21.1% Step Time Lambda 196900000 3938000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94902e+03 1.20275e+04 1.67353e+01 4.15183e+01 -8.95126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41132e+04 -1.50544e+04 -1.23645e+05 3.08880e+04 -9.27574e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 -1.51672e+01 1.83101e-04 DD step 196904999 load imb.: force 20.8% Step Time Lambda 196905000 3938100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90858e+03 1.19610e+04 1.78986e+01 5.43051e+01 -8.91481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42351e+04 -1.52017e+04 -1.23643e+05 3.07086e+04 -9.29344e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -1.71225e+01 2.00275e-04 DD step 196909999 load imb.: force 20.4% Step Time Lambda 196910000 3938200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83855e+03 1.17699e+04 3.34694e+01 5.72305e+01 -9.00093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35907e+04 -1.50535e+04 -1.23954e+05 3.14006e+04 -9.25537e+04 Temperature Pressure (bar) Constr. rmsd 3.07541e+02 -7.46531e+01 2.00597e-04 DD step 196914999 load imb.: force 20.8% Step Time Lambda 196915000 3938300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14046e+03 1.18318e+04 1.46380e+01 4.98462e+01 -8.92719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38574e+04 -1.50086e+04 -1.23101e+05 3.06543e+04 -9.24469e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 -3.24180e+01 2.01849e-04 DD step 196919999 load imb.: force 23.8% Step Time Lambda 196920000 3938400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03684e+03 1.19983e+04 1.34402e+01 6.53098e+01 -8.92070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43634e+04 -1.51761e+04 -1.23633e+05 3.09634e+04 -9.26692e+04 Temperature Pressure (bar) Constr. rmsd 3.03258e+02 3.05741e+01 2.00000e-04 DD step 196924999 load imb.: force 22.0% Step Time Lambda 196925000 3938500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88692e+03 1.18134e+04 1.01930e+01 6.02881e+01 -8.91654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41261e+04 -1.50045e+04 -1.23525e+05 3.08031e+04 -9.27220e+04 Temperature Pressure (bar) Constr. rmsd 3.01689e+02 5.53890e+01 1.92950e-04 DD step 196929999 load imb.: force 27.3% Step Time Lambda 196930000 3938600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08718e+03 1.18062e+04 3.95929e+01 5.25411e+01 -8.92521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35413e+04 -1.49237e+04 -1.22732e+05 3.04758e+04 -9.22558e+04 Temperature Pressure (bar) Constr. rmsd 2.98484e+02 -1.18707e+02 1.85530e-04 DD step 196934999 load imb.: force 21.3% Step Time Lambda 196935000 3938700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29147e+03 1.20122e+04 2.02513e+01 4.86421e+01 -8.96775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40849e+04 -1.51333e+04 -1.23523e+05 3.05866e+04 -9.29366e+04 Temperature Pressure (bar) Constr. rmsd 2.99568e+02 -1.06775e+01 2.00855e-04 DD step 196939999 load imb.: force 26.3% Step Time Lambda 196940000 3938800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91702e+03 1.18862e+04 1.31045e+01 4.95087e+01 -8.93457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39787e+04 -1.50704e+04 -1.23529e+05 3.10265e+04 -9.25024e+04 Temperature Pressure (bar) Constr. rmsd 3.03877e+02 2.61573e+01 2.01947e-04 DD step 196944999 load imb.: force 25.3% Step Time Lambda 196945000 3938900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08164e+03 1.17073e+04 1.46704e+01 5.22001e+01 -8.97408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34967e+04 -1.51981e+04 -1.23580e+05 3.08765e+04 -9.27033e+04 Temperature Pressure (bar) Constr. rmsd 3.02408e+02 -1.26800e+01 2.01930e-04 DD step 196949999 load imb.: force 21.5% Step Time Lambda 196950000 3939000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11601e+03 1.17980e+04 1.01132e+01 6.11856e+01 -8.94168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37803e+04 -1.50126e+04 -1.23224e+05 3.01492e+04 -9.30753e+04 Temperature Pressure (bar) Constr. rmsd 2.95285e+02 4.63971e+01 1.89790e-04 DD step 196954999 load imb.: force 22.5% Step Time Lambda 196955000 3939100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02057e+03 1.19122e+04 1.24866e+01 5.43091e+01 -8.95775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41994e+04 -1.49134e+04 -1.23691e+05 3.04442e+04 -9.32466e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 1.90914e+01 1.96265e-04 DD step 196959999 load imb.: force 22.6% Step Time Lambda 196960000 3939200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06090e+03 1.16912e+04 1.69451e+01 5.04071e+01 -8.96197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36613e+04 -1.49793e+04 -1.23441e+05 3.12117e+04 -9.22291e+04 Temperature Pressure (bar) Constr. rmsd 3.05691e+02 3.51766e+01 2.09128e-04 DD step 196964999 load imb.: force 21.9% Step Time Lambda 196965000 3939300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77339e+03 1.21202e+04 1.09743e+01 7.32415e+01 -8.87975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46970e+04 -1.51288e+04 -1.23646e+05 3.06083e+04 -9.30373e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 3.12655e+01 1.81533e-04 DD step 196969999 load imb.: force 22.6% Step Time Lambda 196970000 3939400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03899e+03 1.17949e+04 1.66306e+01 4.59063e+01 -8.88799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38111e+04 -1.50309e+04 -1.22826e+05 3.09494e+04 -9.18761e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 2.68891e+01 1.88834e-04 DD step 196974999 load imb.: force 21.1% Step Time Lambda 196975000 3939500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18573e+03 1.20149e+04 1.29574e+01 5.49478e+01 -8.94362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46746e+04 -1.52389e+04 -1.24081e+05 3.12821e+04 -9.27992e+04 Temperature Pressure (bar) Constr. rmsd 3.06380e+02 8.21917e+01 2.07284e-04 DD step 196979999 load imb.: force 23.9% Step Time Lambda 196980000 3939600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30098e+03 1.19815e+04 1.93411e+01 5.47555e+01 -8.95423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39401e+04 -1.50617e+04 -1.23187e+05 3.05869e+04 -9.26005e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 4.18878e+01 2.06286e-04 DD step 196984999 load imb.: force 21.6% Step Time Lambda 196985000 3939700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04272e+03 1.17819e+04 1.27902e+01 6.69289e+01 -8.92792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38043e+04 -1.50373e+04 -1.23216e+05 3.05130e+04 -9.27035e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 -1.18699e+00 2.06882e-04 DD step 196989999 load imb.: force 24.3% Step Time Lambda 196990000 3939800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07217e+03 1.19376e+04 1.70193e+01 5.69575e+01 -8.94925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35626e+04 -1.51404e+04 -1.23112e+05 3.06843e+04 -9.24275e+04 Temperature Pressure (bar) Constr. rmsd 3.00525e+02 -2.54704e+01 1.98546e-04 DD step 196994999 load imb.: force 26.4% Step Time Lambda 196995000 3939900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04633e+03 1.17475e+04 1.03544e+01 5.36130e+01 -8.92256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42750e+04 -1.49838e+04 -1.23627e+05 3.06198e+04 -9.30068e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 2.42344e+01 1.88880e-04 DD step 196999999 load imb.: force 25.4% Step Time Lambda 197000000 3940000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08369e+03 1.19892e+04 1.81887e+01 7.00169e+01 -8.86431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52418e+04 -1.51694e+04 -1.23893e+05 3.00192e+04 -9.38740e+04 Temperature Pressure (bar) Constr. rmsd 2.94011e+02 1.47344e+01 1.88916e-04 DD step 197004999 load imb.: force 26.2% Step Time Lambda 197005000 3940100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03847e+03 1.19849e+04 1.22760e+01 4.99664e+01 -8.88415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.51050e+04 -1.23464e+05 3.04813e+04 -9.29824e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 -1.23899e+01 1.99915e-04 DD step 197009999 load imb.: force 22.7% Step Time Lambda 197010000 3940200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17435e+03 1.18616e+04 9.38068e+00 5.65118e+01 -8.95456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.51392e+04 -1.23489e+05 3.07293e+04 -9.27597e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 9.42888e+00 1.91125e-04 DD step 197014999 load imb.: force 24.0% Step Time Lambda 197015000 3940300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09245e+03 1.18494e+04 1.20364e+01 5.27815e+01 -8.93838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41493e+04 -1.50503e+04 -1.23577e+05 3.05746e+04 -9.30021e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 3.45901e+01 1.92377e-04 DD step 197019999 load imb.: force 22.3% Step Time Lambda 197020000 3940400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00338e+03 1.19032e+04 2.07787e+01 5.50467e+01 -8.90365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39620e+04 -1.49475e+04 -1.22964e+05 3.00704e+04 -9.28932e+04 Temperature Pressure (bar) Constr. rmsd 2.94513e+02 4.46698e+01 1.88737e-04 DD step 197024999 load imb.: force 22.3% Step Time Lambda 197025000 3940500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29615e+03 1.20632e+04 3.08225e+01 6.40650e+01 -8.96694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38367e+04 -1.51713e+04 -1.23223e+05 3.05802e+04 -9.26429e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 3.79422e+01 1.97103e-04 DD step 197029999 load imb.: force 21.1% Step Time Lambda 197030000 3940600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12590e+03 1.19126e+04 2.26930e+01 5.45476e+01 -8.93542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39480e+04 -1.49985e+04 -1.23185e+05 3.02975e+04 -9.28875e+04 Temperature Pressure (bar) Constr. rmsd 2.96737e+02 -6.66077e+01 1.86728e-04 DD step 197034999 load imb.: force 23.5% Step Time Lambda 197035000 3940700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88308e+03 1.15918e+04 1.33567e+01 4.48330e+01 -8.90521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33638e+04 -1.47336e+04 -1.22616e+05 3.07899e+04 -9.18265e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 -2.84627e+01 2.08415e-04 DD step 197039999 load imb.: force 25.9% Step Time Lambda 197040000 3940800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02845e+03 1.17831e+04 1.32708e+01 6.97414e+01 -8.89914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37418e+04 -1.49320e+04 -1.22771e+05 3.02561e+04 -9.25145e+04 Temperature Pressure (bar) Constr. rmsd 2.96331e+02 -2.71464e+01 1.98491e-04 DD step 197044999 load imb.: force 23.3% Step Time Lambda 197045000 3940900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90998e+03 1.18685e+04 8.47198e+00 5.31378e+01 -8.88894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40677e+04 -1.48220e+04 -1.22939e+05 3.05287e+04 -9.24103e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 6.36660e+01 2.03934e-04 DD step 197049999 load imb.: force 23.5% Step Time Lambda 197050000 3941000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14123e+03 1.20630e+04 3.30477e+01 5.34336e+01 -8.92720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39759e+04 -1.48377e+04 -1.22795e+05 3.09695e+04 -9.18254e+04 Temperature Pressure (bar) Constr. rmsd 3.03319e+02 5.61837e+00 1.97934e-04 DD step 197054999 load imb.: force 22.6% Step Time Lambda 197055000 3941100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90414e+03 1.18428e+04 2.08522e+01 5.43147e+01 -8.95453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36420e+04 -1.49629e+04 -1.23328e+05 3.07165e+04 -9.26116e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 -2.76129e+01 2.09885e-04 DD step 197059999 load imb.: force 19.6% Step Time Lambda 197060000 3941200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98805e+03 1.20568e+04 1.20752e+01 7.37118e+01 -8.94241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43875e+04 -1.51711e+04 -1.23852e+05 3.03404e+04 -9.35118e+04 Temperature Pressure (bar) Constr. rmsd 2.97157e+02 -2.24683e+01 1.93257e-04 DD step 197064999 load imb.: force 22.2% Step Time Lambda 197065000 3941300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11142e+03 1.18827e+04 2.28869e+01 6.60462e+01 -8.97806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38304e+04 -1.50099e+04 -1.23538e+05 3.05096e+04 -9.30282e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 5.91261e+01 2.08308e-04 DD step 197069999 load imb.: force 22.6% Step Time Lambda 197070000 3941400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10899e+03 1.19920e+04 3.62740e+01 5.75340e+01 -8.92779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38594e+04 -1.50770e+04 -1.23020e+05 3.08618e+04 -9.21578e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 3.28468e+00 1.95428e-04 DD step 197074999 load imb.: force 23.2% Step Time Lambda 197075000 3941500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16570e+03 1.18739e+04 2.54806e+01 6.23993e+01 -8.94797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40417e+04 -1.51075e+04 -1.23501e+05 3.06273e+04 -9.28741e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 7.25059e+00 1.91612e-04 DD step 197079999 load imb.: force 19.3% Step Time Lambda 197080000 3941600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22736e+03 1.18605e+04 2.72287e+01 7.17299e+01 -8.88090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44298e+04 -1.50873e+04 -1.23139e+05 3.07679e+04 -9.23714e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 3.41004e+01 2.03994e-04 DD step 197084999 load imb.: force 19.6% Step Time Lambda 197085000 3941700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21409e+03 1.16369e+04 2.19813e+01 8.48120e+01 -8.92653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40842e+04 -1.50078e+04 -1.23400e+05 3.08016e+04 -9.25980e+04 Temperature Pressure (bar) Constr. rmsd 3.01674e+02 5.70796e+01 1.91101e-04 DD step 197089999 load imb.: force 20.9% Step Time Lambda 197090000 3941800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14115e+03 1.19738e+04 2.71640e+01 4.20646e+01 -8.94128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.51118e+04 -1.23216e+05 3.07137e+04 -9.25020e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 -9.29636e+01 2.00730e-04 DD step 197094999 load imb.: force 23.3% Step Time Lambda 197095000 3941900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02480e+03 1.18963e+04 1.99110e+01 4.68219e+01 -8.91588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42100e+04 -1.50711e+04 -1.23452e+05 3.04800e+04 -9.29722e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 7.56774e+00 1.85473e-04 DD step 197099999 load imb.: force 22.9% Step Time Lambda 197100000 3942000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28010e+03 1.19236e+04 1.99939e+01 5.34236e+01 -8.93675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40797e+04 -1.50810e+04 -1.23251e+05 3.02382e+04 -9.30128e+04 Temperature Pressure (bar) Constr. rmsd 2.96156e+02 3.54193e+01 1.99732e-04 DD step 197104999 load imb.: force 20.5% Step Time Lambda 197105000 3942100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10413e+03 1.19102e+04 1.65154e+01 4.25729e+01 -8.97039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42550e+04 -1.52102e+04 -1.24096e+05 3.06352e+04 -9.34604e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 -2.72192e+01 1.96967e-04 DD step 197109999 load imb.: force 23.8% Step Time Lambda 197110000 3942200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31571e+03 1.16646e+04 1.42350e+01 6.26745e+01 -8.90068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36593e+04 -1.49765e+04 -1.22585e+05 3.05929e+04 -9.19924e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 2.76587e+01 2.06422e-04 DD step 197114999 load imb.: force 21.0% Step Time Lambda 197115000 3942300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09489e+03 1.18715e+04 2.21984e+01 4.32740e+01 -8.93596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43661e+04 -1.49849e+04 -1.23679e+05 3.12401e+04 -9.24386e+04 Temperature Pressure (bar) Constr. rmsd 3.05969e+02 8.12636e+01 2.01582e-04 DD step 197119999 load imb.: force 23.4% Step Time Lambda 197120000 3942400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95990e+03 1.18434e+04 1.79758e+01 4.15127e+01 -8.92150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37533e+04 -1.49650e+04 -1.23070e+05 3.10817e+04 -9.19887e+04 Temperature Pressure (bar) Constr. rmsd 3.04418e+02 -9.13377e+00 1.93452e-04 Writing checkpoint, step 197121320 at Wed Apr 8 05:52:38 2015 DD step 197124999 load imb.: force 24.2% Step Time Lambda 197125000 3942500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15871e+03 1.18042e+04 2.32263e+01 6.66852e+01 -8.94660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35596e+04 -1.51156e+04 -1.23088e+05 3.02201e+04 -9.28683e+04 Temperature Pressure (bar) Constr. rmsd 2.95979e+02 -8.39892e+01 2.01409e-04 DD step 197129999 load imb.: force 22.2% Step Time Lambda 197130000 3942600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98007e+03 1.21116e+04 3.25712e+01 7.35253e+01 -8.95885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46487e+04 -1.50601e+04 -1.24100e+05 3.02052e+04 -9.38943e+04 Temperature Pressure (bar) Constr. rmsd 2.95833e+02 -5.87883e+01 1.88005e-04 DD step 197134999 load imb.: force 24.3% Step Time Lambda 197135000 3942700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03070e+03 1.20770e+04 2.64590e+01 4.55093e+01 -8.87965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48042e+04 -1.51017e+04 -1.23523e+05 3.07537e+04 -9.27689e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 2.66229e+01 1.99570e-04 DD step 197139999 load imb.: force 21.5% Step Time Lambda 197140000 3942800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99473e+03 1.21252e+04 1.83546e+01 7.08674e+01 -8.89886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46421e+04 -1.51446e+04 -1.23566e+05 3.09495e+04 -9.26166e+04 Temperature Pressure (bar) Constr. rmsd 3.03123e+02 1.12009e+02 2.00347e-04 DD step 197144999 load imb.: force 20.2% Step Time Lambda 197145000 3942900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14428e+03 1.21181e+04 1.74674e+01 4.67277e+01 -8.95518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42894e+04 -1.51159e+04 -1.23631e+05 3.03602e+04 -9.32704e+04 Temperature Pressure (bar) Constr. rmsd 2.97351e+02 5.44736e+01 1.92658e-04 DD step 197149999 load imb.: force 20.3% Step Time Lambda 197150000 3943000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04407e+03 1.18149e+04 2.11254e+01 6.69964e+01 -8.92240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40594e+04 -1.48925e+04 -1.23229e+05 3.11091e+04 -9.21197e+04 Temperature Pressure (bar) Constr. rmsd 3.04686e+02 1.51776e+02 1.97800e-04 DD step 197154999 load imb.: force 21.3% Step Time Lambda 197155000 3943100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11026e+03 1.20718e+04 2.44107e+01 6.34877e+01 -8.93302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36395e+04 -1.50853e+04 -1.22785e+05 3.05378e+04 -9.22474e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 6.76838e+01 2.02345e-04 DD step 197159999 load imb.: force 24.6% Step Time Lambda 197160000 3943200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18014e+03 1.20349e+04 1.19336e+01 4.79695e+01 -8.93882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41945e+04 -1.50662e+04 -1.23374e+05 3.03594e+04 -9.30146e+04 Temperature Pressure (bar) Constr. rmsd 2.97343e+02 -2.22663e+01 1.90516e-04 DD step 197164999 load imb.: force 25.1% Step Time Lambda 197165000 3943300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94037e+03 1.19101e+04 3.22084e+01 5.23312e+01 -8.86329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39534e+04 -1.48973e+04 -1.22549e+05 3.04753e+04 -9.20732e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 1.22656e+01 1.90571e-04 DD step 197169999 load imb.: force 22.0% Step Time Lambda 197170000 3943400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05019e+03 1.18590e+04 1.43959e+01 8.57482e+01 -8.91659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41334e+04 -1.49659e+04 -1.23256e+05 3.05376e+04 -9.27183e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 8.57048e+01 1.92657e-04 DD step 197174999 load imb.: force 23.7% Step Time Lambda 197175000 3943500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12708e+03 1.21451e+04 2.63180e+01 7.22744e+01 -8.92968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44232e+04 -1.51947e+04 -1.23544e+05 3.06059e+04 -9.29380e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 7.61652e+01 1.96816e-04 DD step 197179999 load imb.: force 22.7% Step Time Lambda 197180000 3943600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13484e+03 1.18657e+04 2.29597e+01 7.07851e+01 -8.89140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37045e+04 -1.48821e+04 -1.22406e+05 3.03900e+04 -9.20163e+04 Temperature Pressure (bar) Constr. rmsd 2.97643e+02 -1.74140e+01 1.91002e-04 DD step 197184999 load imb.: force 23.6% Step Time Lambda 197185000 3943700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86528e+03 1.20243e+04 1.79781e+01 4.55378e+01 -8.87850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44921e+04 -1.49623e+04 -1.23286e+05 3.05295e+04 -9.27568e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 -1.62140e+01 1.87240e-04 DD step 197189999 load imb.: force 20.0% Step Time Lambda 197190000 3943800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01685e+03 1.19029e+04 1.48157e+01 5.95418e+01 -8.94727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37046e+04 -1.49761e+04 -1.23159e+05 3.01133e+04 -9.30460e+04 Temperature Pressure (bar) Constr. rmsd 2.94933e+02 9.32524e-01 1.98640e-04 DD step 197194999 load imb.: force 22.4% Step Time Lambda 197195000 3943900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11988e+03 1.17983e+04 1.34180e+01 5.71557e+01 -8.93910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41615e+04 -1.51096e+04 -1.23673e+05 3.01563e+04 -9.35170e+04 Temperature Pressure (bar) Constr. rmsd 2.95354e+02 3.38466e+01 1.91304e-04 DD step 197199999 load imb.: force 21.2% Step Time Lambda 197200000 3944000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29610e+03 1.18182e+04 2.38861e+01 3.61046e+01 -8.92822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34167e+04 -1.51050e+04 -1.22630e+05 3.04391e+04 -9.21904e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -6.29637e+01 2.02687e-04 DD step 197204999 load imb.: force 21.5% Step Time Lambda 197205000 3944100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03163e+03 1.20438e+04 3.18448e+01 6.38551e+01 -8.83651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42642e+04 -1.51622e+04 -1.22620e+05 3.01900e+04 -9.24304e+04 Temperature Pressure (bar) Constr. rmsd 2.95684e+02 2.34397e+01 1.83854e-04 DD step 197209999 load imb.: force 22.3% Step Time Lambda 197210000 3944200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01480e+03 1.19924e+04 2.39094e+01 5.29888e+01 -8.96558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39576e+04 -1.51151e+04 -1.23644e+05 3.11712e+04 -9.24732e+04 Temperature Pressure (bar) Constr. rmsd 3.05294e+02 6.46573e+00 1.82059e-04 DD step 197214999 load imb.: force 21.7% Step Time Lambda 197215000 3944300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87177e+03 1.17696e+04 2.56923e+01 7.57815e+01 -8.93590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38335e+04 -1.48263e+04 -1.23276e+05 3.10982e+04 -9.21777e+04 Temperature Pressure (bar) Constr. rmsd 3.04579e+02 -2.60053e+01 1.89395e-04 DD step 197219999 load imb.: force 23.8% Step Time Lambda 197220000 3944400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99169e+03 1.15665e+04 1.71809e+01 7.04631e+01 -8.85537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35444e+04 -1.49306e+04 -1.22383e+05 3.11437e+04 -9.12391e+04 Temperature Pressure (bar) Constr. rmsd 3.05024e+02 4.59751e+01 1.98599e-04 DD step 197224999 load imb.: force 21.4% Step Time Lambda 197225000 3944500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02351e+03 1.17617e+04 2.05488e+01 4.08362e+01 -8.93511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33837e+04 -1.49476e+04 -1.22836e+05 3.11252e+04 -9.17106e+04 Temperature Pressure (bar) Constr. rmsd 3.04843e+02 -6.64268e+01 1.97872e-04 DD step 197229999 load imb.: force 25.1% Step Time Lambda 197230000 3944600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90337e+03 1.18019e+04 1.83972e+01 5.01060e+01 -8.94567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37578e+04 -1.50247e+04 -1.23465e+05 3.07405e+04 -9.27248e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 1.19286e+02 1.97400e-04 DD step 197234999 load imb.: force 21.4% Step Time Lambda 197235000 3944700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09567e+03 1.20791e+04 1.86948e+01 5.32008e+01 -8.95575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41430e+04 -1.50230e+04 -1.23477e+05 3.08654e+04 -9.26114e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 -1.21216e+02 1.99642e-04 DD step 197239999 load imb.: force 20.2% Step Time Lambda 197240000 3944800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12999e+03 1.21280e+04 3.03657e+01 5.20090e+01 -8.94460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38165e+04 -1.50768e+04 -1.22999e+05 3.06357e+04 -9.23632e+04 Temperature Pressure (bar) Constr. rmsd 3.00049e+02 -1.20174e+02 2.08521e-04 DD step 197244999 load imb.: force 21.9% Step Time Lambda 197245000 3944900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97494e+03 1.21012e+04 1.85471e+01 6.17582e+01 -8.82796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45396e+04 -1.51985e+04 -1.22861e+05 3.03621e+04 -9.24992e+04 Temperature Pressure (bar) Constr. rmsd 2.97370e+02 8.40262e+01 1.97798e-04 DD step 197249999 load imb.: force 20.9% Step Time Lambda 197250000 3945000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98721e+03 1.22445e+04 2.32019e+01 4.83482e+01 -8.96453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47056e+04 -1.51731e+04 -1.24221e+05 3.07196e+04 -9.35012e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 -6.49263e+00 2.01371e-04 DD step 197254999 load imb.: force 19.9% Step Time Lambda 197255000 3945100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16588e+03 1.18131e+04 1.84384e+01 6.60325e+01 -8.94426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37613e+04 -1.49393e+04 -1.23080e+05 3.01753e+04 -9.29044e+04 Temperature Pressure (bar) Constr. rmsd 2.95540e+02 1.76903e+01 1.84118e-04 DD step 197259999 load imb.: force 21.4% Step Time Lambda 197260000 3945200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11810e+03 1.18110e+04 1.96151e+01 6.40377e+01 -8.98789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37603e+04 -1.50225e+04 -1.23649e+05 3.04833e+04 -9.31657e+04 Temperature Pressure (bar) Constr. rmsd 2.98557e+02 -4.05408e+01 1.86263e-04 DD step 197264999 load imb.: force 24.2% Step Time Lambda 197265000 3945300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92584e+03 1.19221e+04 9.99219e+00 4.55884e+01 -8.91142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34745e+04 -1.49935e+04 -1.22679e+05 3.07720e+04 -9.19068e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 9.19085e+00 2.02194e-04 DD step 197269999 load imb.: force 22.2% Step Time Lambda 197270000 3945400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25308e+03 1.20092e+04 3.39623e+01 5.49728e+01 -8.95365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42752e+04 -1.51777e+04 -1.23638e+05 3.09313e+04 -9.27068e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 1.06021e+02 2.07499e-04 DD step 197274999 load imb.: force 21.5% Step Time Lambda 197275000 3945500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95484e+03 1.21020e+04 2.81744e+01 7.41666e+01 -8.86317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41417e+04 -1.50920e+04 -1.22706e+05 3.08967e+04 -9.18094e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 5.28157e+01 2.05859e-04 DD step 197279999 load imb.: force 22.5% Step Time Lambda 197280000 3945600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07076e+03 1.19659e+04 2.14338e+01 5.74738e+01 -8.95178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43710e+04 -1.51785e+04 -1.23952e+05 3.08056e+04 -9.31461e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 -1.86420e+01 2.10522e-04 DD step 197284999 load imb.: force 23.1% Step Time Lambda 197285000 3945700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13538e+03 1.21231e+04 1.66887e+01 5.59680e+01 -8.90140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44095e+04 -1.50169e+04 -1.23109e+05 3.08817e+04 -9.22276e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 4.14478e+01 1.99497e-04 DD step 197289999 load imb.: force 24.3% Step Time Lambda 197290000 3945800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01205e+03 1.19322e+04 2.30768e+01 5.73858e+01 -8.99360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36148e+04 -1.50304e+04 -1.23557e+05 3.06549e+04 -9.29017e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -2.04099e+01 2.10196e-04 DD step 197294999 load imb.: force 24.7% Step Time Lambda 197295000 3945900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19252e+03 1.20235e+04 7.97575e+00 5.12628e+01 -8.93346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42863e+04 -1.49861e+04 -1.23332e+05 3.06649e+04 -9.26669e+04 Temperature Pressure (bar) Constr. rmsd 3.00335e+02 -2.99957e+01 2.11621e-04 DD step 197299999 load imb.: force 22.2% Step Time Lambda 197300000 3946000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96952e+03 1.18698e+04 1.48923e+01 4.77281e+01 -8.97562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37532e+04 -1.49028e+04 -1.23510e+05 3.06397e+04 -9.28707e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 2.80898e+01 1.94265e-04 DD step 197304999 load imb.: force 20.1% Step Time Lambda 197305000 3946100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06821e+03 1.18559e+04 1.87954e+01 3.12709e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36745e+04 -1.49131e+04 -1.23020e+05 3.08409e+04 -9.21793e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 -5.70147e+00 1.94044e-04 DD step 197309999 load imb.: force 22.5% Step Time Lambda 197310000 3946200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03881e+03 1.17875e+04 1.11741e+01 4.85868e+01 -8.91007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34491e+04 -1.49882e+04 -1.22652e+05 3.12648e+04 -9.13870e+04 Temperature Pressure (bar) Constr. rmsd 3.06211e+02 -2.40938e+01 2.02840e-04 DD step 197314999 load imb.: force 23.2% Step Time Lambda 197315000 3946300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12676e+03 1.17935e+04 3.00561e+01 5.50483e+01 -8.91295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42844e+04 -1.49489e+04 -1.23357e+05 3.06153e+04 -9.27422e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 6.63319e+01 1.85474e-04 DD step 197319999 load imb.: force 21.6% Step Time Lambda 197320000 3946400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12964e+03 1.18348e+04 6.83232e+00 5.63023e+01 -8.91164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35385e+04 -1.50494e+04 -1.22677e+05 3.10787e+04 -9.15981e+04 Temperature Pressure (bar) Constr. rmsd 3.04388e+02 -2.67458e+01 1.90398e-04 DD step 197324999 load imb.: force 19.5% Step Time Lambda 197325000 3946500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24457e+03 1.20575e+04 1.98228e+01 4.23762e+01 -8.91690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42790e+04 -1.51535e+04 -1.23237e+05 3.05068e+04 -9.27305e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 1.16449e+01 1.97909e-04 DD step 197329999 load imb.: force 20.6% Step Time Lambda 197330000 3946600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12638e+03 1.18814e+04 1.80631e+01 5.84330e+01 -8.95026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41162e+04 -1.50466e+04 -1.23581e+05 3.10818e+04 -9.24993e+04 Temperature Pressure (bar) Constr. rmsd 3.04418e+02 -3.90898e+01 1.97722e-04 DD step 197334999 load imb.: force 22.4% Step Time Lambda 197335000 3946700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17329e+03 1.17695e+04 1.72290e+01 5.64879e+01 -8.90237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34948e+04 -1.48932e+04 -1.22395e+05 3.01273e+04 -9.22678e+04 Temperature Pressure (bar) Constr. rmsd 2.95070e+02 2.46869e+01 1.84448e-04 DD step 197339999 load imb.: force 19.6% Step Time Lambda 197340000 3946800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95237e+03 1.20189e+04 1.30458e+01 3.33733e+01 -8.94936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41345e+04 -1.50111e+04 -1.23622e+05 3.05412e+04 -9.30804e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 1.19278e+01 1.95140e-04 DD step 197344999 load imb.: force 22.7% Step Time Lambda 197345000 3946900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14044e+03 1.19125e+04 5.32790e+00 6.82411e+01 -8.93302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39936e+04 -1.50184e+04 -1.23216e+05 3.04386e+04 -9.27771e+04 Temperature Pressure (bar) Constr. rmsd 2.98119e+02 -2.55875e+01 2.02192e-04 DD step 197349999 load imb.: force 24.2% Step Time Lambda 197350000 3947000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91419e+03 1.18206e+04 2.20648e+01 6.60764e+01 -8.93359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36816e+04 -1.49547e+04 -1.23149e+05 3.06477e+04 -9.25015e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 -1.52342e+02 1.97302e-04 DD step 197354999 load imb.: force 21.5% Step Time Lambda 197355000 3947100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01302e+03 1.20399e+04 1.79281e+01 6.87880e+01 -8.94839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35543e+04 -1.51097e+04 -1.23008e+05 3.07735e+04 -9.22347e+04 Temperature Pressure (bar) Constr. rmsd 3.01399e+02 -3.13585e+00 1.96776e-04 DD step 197359999 load imb.: force 20.1% Step Time Lambda 197360000 3947200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99263e+03 1.17972e+04 1.63175e+01 5.85783e+01 -8.93047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36358e+04 -1.49685e+04 -1.23044e+05 3.02324e+04 -9.28119e+04 Temperature Pressure (bar) Constr. rmsd 2.96099e+02 -3.26175e+01 1.91403e-04 DD step 197364999 load imb.: force 23.1% Step Time Lambda 197365000 3947300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00920e+03 1.19124e+04 9.46160e+00 9.15201e+01 -8.91494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39705e+04 -1.49139e+04 -1.23011e+05 3.07682e+04 -9.22430e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 -8.18698e+01 1.92977e-04 DD step 197369999 load imb.: force 20.1% Step Time Lambda 197370000 3947400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09688e+03 1.19600e+04 1.62361e+01 5.41386e+01 -8.90803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41447e+04 -1.49679e+04 -1.23066e+05 3.07723e+04 -9.22934e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 1.83045e+01 2.07954e-04 DD step 197374999 load imb.: force 20.0% Step Time Lambda 197375000 3947500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95773e+03 1.19049e+04 1.43895e+01 7.79841e+01 -8.95251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35808e+04 -1.49579e+04 -1.23109e+05 3.04005e+04 -9.27084e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 4.28637e+01 2.04577e-04 DD step 197379999 load imb.: force 24.9% Step Time Lambda 197380000 3947600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39165e+03 1.17989e+04 8.22144e+00 4.92788e+01 -8.94293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.49409e+04 -1.23121e+05 3.12533e+04 -9.18677e+04 Temperature Pressure (bar) Constr. rmsd 3.06098e+02 8.95085e+01 1.99395e-04 DD step 197384999 load imb.: force 22.5% Step Time Lambda 197385000 3947700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02909e+03 1.17406e+04 1.61156e+01 7.36539e+01 -8.99444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35122e+04 -1.49286e+04 -1.23526e+05 3.04943e+04 -9.30315e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 4.14547e+01 2.04804e-04 DD step 197389999 load imb.: force 21.5% Step Time Lambda 197390000 3947800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10626e+03 1.17750e+04 1.53518e+01 6.28518e+01 -8.96727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37833e+04 -1.49687e+04 -1.23465e+05 3.07258e+04 -9.27394e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 -6.04691e+01 1.96117e-04 DD step 197394999 load imb.: force 24.6% Step Time Lambda 197395000 3947900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09904e+03 1.18551e+04 1.06135e+01 4.84449e+01 -8.90198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41124e+04 -1.49459e+04 -1.23065e+05 3.04714e+04 -9.25935e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 1.18393e+01 1.95195e-04 DD step 197399999 load imb.: force 22.1% Step Time Lambda 197400000 3948000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12879e+03 1.20197e+04 1.34627e+01 6.16563e+01 -8.92255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42819e+04 -1.50508e+04 -1.23335e+05 3.06985e+04 -9.26362e+04 Temperature Pressure (bar) Constr. rmsd 3.00664e+02 -9.32852e+01 1.92569e-04 DD step 197404999 load imb.: force 22.2% Step Time Lambda 197405000 3948100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82740e+03 1.19288e+04 9.80593e+00 7.50009e+01 -8.90537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40037e+04 -1.48142e+04 -1.23031e+05 3.04262e+04 -9.26044e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 -6.97843e-01 1.94695e-04 DD step 197409999 load imb.: force 25.4% Step Time Lambda 197410000 3948200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04012e+03 1.20288e+04 1.89913e+01 5.77057e+01 -8.87814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43723e+04 -1.51112e+04 -1.23119e+05 3.07125e+04 -9.24069e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 5.78188e+00 1.97619e-04 DD step 197414999 load imb.: force 21.8% Step Time Lambda 197415000 3948300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91400e+03 1.16967e+04 1.12474e+01 3.51294e+01 -8.95380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31544e+04 -1.48929e+04 -1.22928e+05 3.08916e+04 -9.20367e+04 Temperature Pressure (bar) Constr. rmsd 3.02555e+02 5.59760e+01 2.04677e-04 DD step 197419999 load imb.: force 21.5% Step Time Lambda 197420000 3948400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04814e+03 1.17582e+04 1.45066e+01 6.50261e+01 -8.97439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39156e+04 -1.48336e+04 -1.23607e+05 3.05288e+04 -9.30784e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 3.24675e+01 1.93312e-04 DD step 197424999 load imb.: force 23.1% Step Time Lambda 197425000 3948500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95571e+03 1.18352e+04 2.28993e+01 7.07576e+01 -8.95881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42733e+04 -1.50034e+04 -1.23980e+05 3.10044e+04 -9.29759e+04 Temperature Pressure (bar) Constr. rmsd 3.03660e+02 5.63234e+01 1.82360e-04 DD step 197429999 load imb.: force 23.9% Step Time Lambda 197430000 3948600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16816e+03 1.18287e+04 1.46339e+01 5.78725e+01 -8.95677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40554e+04 -1.50321e+04 -1.23586e+05 3.07062e+04 -9.28797e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 1.46004e+02 1.98036e-04 DD step 197434999 load imb.: force 24.5% Step Time Lambda 197435000 3948700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97104e+03 1.19853e+04 7.74887e+00 7.18928e+01 -8.92409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47702e+04 -1.50635e+04 -1.24039e+05 3.04497e+04 -9.35888e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 -1.28953e+00 1.87886e-04 DD step 197439999 load imb.: force 21.0% Step Time Lambda 197440000 3948800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12083e+03 1.19807e+04 1.63338e+01 5.43018e+01 -8.91448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42238e+04 -1.50506e+04 -1.23247e+05 3.07978e+04 -9.24493e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 8.31993e+01 2.02929e-04 DD step 197444999 load imb.: force 20.3% Step Time Lambda 197445000 3948900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01337e+03 1.20087e+04 1.28978e+01 5.76883e+01 -8.92016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41587e+04 -1.51669e+04 -1.23435e+05 3.07100e+04 -9.27245e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -4.00022e+01 1.97493e-04 DD step 197449999 load imb.: force 20.8% Step Time Lambda 197450000 3949000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06602e+03 1.18272e+04 1.42592e+01 7.13794e+01 -8.94575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41912e+04 -1.49691e+04 -1.23639e+05 3.04303e+04 -9.32085e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 -3.23360e+01 1.95276e-04 DD step 197454999 load imb.: force 21.7% Step Time Lambda 197455000 3949100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88415e+03 1.19237e+04 1.32899e+01 6.03949e+01 -8.84558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41052e+04 -1.49620e+04 -1.22642e+05 3.03690e+04 -9.22726e+04 Temperature Pressure (bar) Constr. rmsd 2.97437e+02 -4.12404e+01 1.96727e-04 DD step 197459999 load imb.: force 20.9% Step Time Lambda 197460000 3949200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05356e+03 1.19255e+04 1.26451e+01 5.61531e+01 -8.93627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38311e+04 -1.50374e+04 -1.23183e+05 3.08472e+04 -9.23361e+04 Temperature Pressure (bar) Constr. rmsd 3.02121e+02 -9.21744e+00 2.07112e-04 DD step 197464999 load imb.: force 21.3% Step Time Lambda 197465000 3949300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92765e+03 1.17505e+04 1.18689e+01 5.67984e+01 -8.91458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34966e+04 -1.50316e+04 -1.22927e+05 3.07899e+04 -9.21373e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 -5.27492e+01 1.90379e-04 DD step 197469999 load imb.: force 21.9% Step Time Lambda 197470000 3949400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13613e+03 1.19816e+04 1.39102e+01 5.91197e+01 -8.88034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40208e+04 -1.51427e+04 -1.22776e+05 3.06363e+04 -9.21400e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 -3.15859e+00 1.99171e-04 DD step 197474999 load imb.: force 22.5% Step Time Lambda 197475000 3949500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91932e+03 1.21160e+04 1.22539e+01 7.13929e+01 -8.97548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37934e+04 -1.50556e+04 -1.23485e+05 3.06298e+04 -9.28551e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 -2.37380e+01 2.18144e-04 DD step 197479999 load imb.: force 22.3% Step Time Lambda 197480000 3949600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03964e+03 1.20750e+04 2.21455e+01 7.62525e+01 -8.93165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45971e+04 -1.51003e+04 -1.23801e+05 3.09303e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 8.00788e+01 2.15417e-04 DD step 197484999 load imb.: force 22.3% Step Time Lambda 197485000 3949700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24388e+03 1.18735e+04 1.71557e+01 5.83861e+01 -8.91056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46927e+04 -1.51304e+04 -1.23736e+05 3.08831e+04 -9.28527e+04 Temperature Pressure (bar) Constr. rmsd 3.02473e+02 4.18898e+01 1.90379e-04 DD step 197489999 load imb.: force 21.1% Step Time Lambda 197490000 3949800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96528e+03 1.19233e+04 8.51212e+00 4.89525e+01 -8.89951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36208e+04 -1.49454e+04 -1.22615e+05 3.07243e+04 -9.18908e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 3.05927e+01 2.04069e-04 DD step 197494999 load imb.: force 21.0% Step Time Lambda 197495000 3949900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99589e+03 1.19852e+04 1.57111e+01 5.88038e+01 -8.94800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40902e+04 -1.49257e+04 -1.23440e+05 3.07488e+04 -9.26916e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 5.61728e+01 1.92762e-04 DD step 197499999 load imb.: force 20.9% Step Time Lambda 197500000 3950000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11621e+03 1.18853e+04 1.57188e+01 5.79425e+01 -8.94688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37603e+04 -1.49758e+04 -1.23130e+05 3.07319e+04 -9.23978e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 1.82343e+01 2.09144e-04 DD step 197504999 load imb.: force 23.8% Step Time Lambda 197505000 3950100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03166e+03 1.19483e+04 2.35762e+01 5.56807e+01 -8.86850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42274e+04 -1.50856e+04 -1.22939e+05 3.08162e+04 -9.21226e+04 Temperature Pressure (bar) Constr. rmsd 3.01817e+02 -5.58325e+01 1.97463e-04 DD step 197509999 load imb.: force 24.7% Step Time Lambda 197510000 3950200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98421e+03 1.17678e+04 1.77009e+01 3.92741e+01 -8.88200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39068e+04 -1.50028e+04 -1.22921e+05 3.08657e+04 -9.20550e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 7.26334e+00 2.03216e-04 DD step 197514999 load imb.: force 19.9% Step Time Lambda 197515000 3950300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93791e+03 1.17325e+04 2.32961e+01 7.04109e+01 -8.87566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32753e+04 -1.48316e+04 -1.22099e+05 3.04107e+04 -9.16886e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 3.13428e+01 1.98788e-04 DD step 197519999 load imb.: force 21.0% Step Time Lambda 197520000 3950400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17966e+03 1.16780e+04 2.25665e+01 4.01501e+01 -8.92878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35689e+04 -1.49026e+04 -1.22839e+05 3.03340e+04 -9.25051e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 -7.83460e+00 1.93955e-04 DD step 197524999 load imb.: force 22.1% Step Time Lambda 197525000 3950500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93470e+03 1.20998e+04 1.65509e+01 6.75153e+01 -8.89344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38617e+04 -1.49432e+04 -1.22621e+05 3.06205e+04 -9.20003e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 -1.11520e+02 2.01407e-04 DD step 197529999 load imb.: force 23.1% Step Time Lambda 197530000 3950600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94122e+03 1.19347e+04 2.97130e+01 5.00371e+01 -8.95371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37430e+04 -1.50259e+04 -1.23350e+05 3.08927e+04 -9.24575e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 2.25134e+01 1.99974e-04 DD step 197534999 load imb.: force 20.6% Step Time Lambda 197535000 3950700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32850e+03 1.18828e+04 2.41545e+01 7.63604e+01 -8.96495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41008e+04 -1.51097e+04 -1.23548e+05 3.06671e+04 -9.28811e+04 Temperature Pressure (bar) Constr. rmsd 3.00357e+02 -9.04270e+00 1.96039e-04 DD step 197539999 load imb.: force 20.9% Step Time Lambda 197540000 3950800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10365e+03 1.18270e+04 1.99426e+01 6.28096e+01 -9.01344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34494e+04 -1.50147e+04 -1.23585e+05 3.05973e+04 -9.29878e+04 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 -8.15911e+01 1.97769e-04 DD step 197544999 load imb.: force 19.7% Step Time Lambda 197545000 3950900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14648e+03 1.18112e+04 2.34896e+01 6.58310e+01 -8.97068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35229e+04 -1.48272e+04 -1.23010e+05 3.07122e+04 -9.22976e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -1.07794e+01 1.91556e-04 DD step 197549999 load imb.: force 21.6% Step Time Lambda 197550000 3951000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11387e+03 1.19486e+04 2.65496e+01 5.59845e+01 -8.91363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39696e+04 -1.49287e+04 -1.22890e+05 3.07722e+04 -9.21175e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 2.23886e+01 2.06262e-04 DD step 197554999 load imb.: force 22.0% Step Time Lambda 197555000 3951100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14199e+03 1.20787e+04 1.26923e+01 5.61060e+01 -8.94592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41394e+04 -1.50537e+04 -1.23363e+05 3.07515e+04 -9.26113e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -3.66934e+01 2.00609e-04 DD step 197559999 load imb.: force 19.9% Step Time Lambda 197560000 3951200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15111e+03 1.20193e+04 2.39537e+01 5.61656e+01 -8.87986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37783e+04 -1.49640e+04 -1.22290e+05 3.09157e+04 -9.13747e+04 Temperature Pressure (bar) Constr. rmsd 3.02791e+02 -4.74276e+01 1.94129e-04 DD step 197564999 load imb.: force 23.0% Step Time Lambda 197565000 3951300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14734e+03 1.17730e+04 1.46953e+01 7.31032e+01 -8.91294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42726e+04 -1.50952e+04 -1.23489e+05 3.06922e+04 -9.27969e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -1.13960e+01 2.01080e-04 DD step 197569999 load imb.: force 21.9% Step Time Lambda 197570000 3951400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90118e+03 1.16424e+04 2.32024e+01 6.42344e+01 -8.93570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37959e+04 -1.49568e+04 -1.23479e+05 3.03925e+04 -9.30862e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 3.63348e+00 1.96694e-04 DD step 197574999 load imb.: force 18.8% Step Time Lambda 197575000 3951500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15615e+03 1.17035e+04 2.38846e+01 5.10938e+01 -8.95307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39682e+04 -1.49524e+04 -1.23517e+05 3.08415e+04 -9.26752e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 -2.56979e+01 1.97852e-04 Writing checkpoint, step 197578920 at Wed Apr 8 06:07:38 2015 DD step 197579999 load imb.: force 20.7% Step Time Lambda 197580000 3951600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01347e+03 1.19487e+04 1.31472e+01 6.48131e+01 -8.94727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.48488e+04 -1.23434e+05 3.02992e+04 -9.31346e+04 Temperature Pressure (bar) Constr. rmsd 2.96754e+02 -2.09921e+01 2.02533e-04 DD step 197584999 load imb.: force 21.4% Step Time Lambda 197585000 3951700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00219e+03 1.18969e+04 1.69448e+01 4.63906e+01 -8.89683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43650e+04 -1.50255e+04 -1.23396e+05 3.07829e+04 -9.26134e+04 Temperature Pressure (bar) Constr. rmsd 3.01492e+02 -5.30447e-01 2.06750e-04 DD step 197589999 load imb.: force 21.0% Step Time Lambda 197590000 3951800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92515e+03 1.18759e+04 8.38400e+00 5.35510e+01 -9.02583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36968e+04 -1.48892e+04 -1.23981e+05 3.03805e+04 -9.36009e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 -1.07002e+02 1.84401e-04 DD step 197594999 load imb.: force 22.7% Step Time Lambda 197595000 3951900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17584e+03 1.18113e+04 1.92281e+01 7.70924e+01 -8.92237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41705e+04 -1.50567e+04 -1.23367e+05 3.07588e+04 -9.26087e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -5.40396e+01 2.14288e-04 DD step 197599999 load imb.: force 22.2% Step Time Lambda 197600000 3952000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90125e+03 1.21347e+04 2.32885e+01 5.62155e+01 -8.93597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37053e+04 -1.49563e+04 -1.22906e+05 3.06141e+04 -9.22917e+04 Temperature Pressure (bar) Constr. rmsd 2.99837e+02 6.68438e+01 2.05328e-04 DD step 197604999 load imb.: force 19.8% Step Time Lambda 197605000 3952100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11810e+03 1.17731e+04 1.96689e+01 6.30391e+01 -8.94241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35573e+04 -1.49568e+04 -1.22964e+05 3.06899e+04 -9.22744e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 -1.09928e+02 1.94507e-04 DD step 197609999 load imb.: force 27.8% Step Time Lambda 197610000 3952200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14735e+03 1.18736e+04 1.09426e+01 7.17686e+01 -8.96948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36515e+04 -1.51177e+04 -1.23360e+05 3.06785e+04 -9.26818e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 -1.44216e+00 1.87363e-04 DD step 197614999 load imb.: force 21.2% Step Time Lambda 197615000 3952300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14435e+03 1.19754e+04 1.08469e+01 3.87593e+01 -8.94979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39208e+04 -1.50722e+04 -1.23322e+05 3.09191e+04 -9.24024e+04 Temperature Pressure (bar) Constr. rmsd 3.02826e+02 -1.79228e+01 2.00610e-04 DD step 197619999 load imb.: force 21.2% Step Time Lambda 197620000 3952400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36244e+03 1.20694e+04 2.07605e+01 6.22357e+01 -8.95500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43851e+04 -1.52718e+04 -1.23692e+05 3.12208e+04 -9.24713e+04 Temperature Pressure (bar) Constr. rmsd 3.05780e+02 -1.24392e+01 2.01206e-04 DD step 197624999 load imb.: force 21.0% Step Time Lambda 197625000 3952500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04318e+03 1.19648e+04 1.31780e+01 4.04302e+01 -8.88557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42164e+04 -1.49662e+04 -1.22977e+05 3.01931e+04 -9.27836e+04 Temperature Pressure (bar) Constr. rmsd 2.95714e+02 3.55621e+01 1.96958e-04 DD step 197629999 load imb.: force 20.3% Step Time Lambda 197630000 3952600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06324e+03 1.19305e+04 1.05238e+01 6.33518e+01 -8.95878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42109e+04 -1.49087e+04 -1.23640e+05 3.02683e+04 -9.33716e+04 Temperature Pressure (bar) Constr. rmsd 2.96451e+02 -6.95241e+01 1.91865e-04 DD step 197634999 load imb.: force 22.5% Step Time Lambda 197635000 3952700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06694e+03 1.19351e+04 1.38244e+01 1.25448e+02 -8.92100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36024e+04 -1.51526e+04 -1.22824e+05 3.06809e+04 -9.21429e+04 Temperature Pressure (bar) Constr. rmsd 3.00492e+02 -1.58091e+01 2.03243e-04 DD step 197639999 load imb.: force 21.5% Step Time Lambda 197640000 3952800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06718e+03 1.18192e+04 1.23946e+01 6.58441e+01 -8.95893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39475e+04 -1.51238e+04 -1.23696e+05 3.12613e+04 -9.24347e+04 Temperature Pressure (bar) Constr. rmsd 3.06176e+02 3.58894e+00 1.98893e-04 DD step 197644999 load imb.: force 23.2% Step Time Lambda 197645000 3952900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05598e+03 1.17907e+04 1.65924e+01 4.93096e+01 -8.95855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40211e+04 -1.50278e+04 -1.23722e+05 3.05913e+04 -9.31305e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 -1.03913e+02 1.99052e-04 DD step 197649999 load imb.: force 20.9% Step Time Lambda 197650000 3953000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07412e+03 1.18806e+04 1.07775e+01 4.65407e+01 -8.88002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44686e+04 -1.50418e+04 -1.23299e+05 3.05920e+04 -9.27066e+04 Temperature Pressure (bar) Constr. rmsd 2.99621e+02 -6.69332e+01 1.94455e-04 DD step 197654999 load imb.: force 27.0% Step Time Lambda 197655000 3953100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95446e+03 1.16817e+04 1.20989e+01 4.43843e+01 -8.89553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44317e+04 -1.50809e+04 -1.23775e+05 3.11052e+04 -9.26701e+04 Temperature Pressure (bar) Constr. rmsd 3.04648e+02 6.82763e+01 1.97905e-04 DD step 197659999 load imb.: force 21.3% Step Time Lambda 197660000 3953200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22133e+03 1.19940e+04 2.23082e+01 4.53836e+01 -8.94977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37983e+04 -1.50942e+04 -1.23107e+05 3.08373e+04 -9.22698e+04 Temperature Pressure (bar) Constr. rmsd 3.02024e+02 -5.50610e+01 2.00013e-04 DD step 197664999 load imb.: force 21.2% Step Time Lambda 197665000 3953300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97250e+03 1.16936e+04 1.66817e+01 6.47413e+01 -8.95170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36606e+04 -1.48937e+04 -1.23324e+05 3.04467e+04 -9.28770e+04 Temperature Pressure (bar) Constr. rmsd 2.98199e+02 1.60834e+01 1.78866e-04 DD step 197669999 load imb.: force 20.0% Step Time Lambda 197670000 3953400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95037e+03 1.19624e+04 1.12074e+01 5.14592e+01 -8.90502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.50667e+04 -1.23002e+05 3.09205e+04 -9.20819e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 2.56132e+00 2.03543e-04 DD step 197674999 load imb.: force 20.7% Step Time Lambda 197675000 3953500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99111e+03 1.18959e+04 1.65326e+01 4.64842e+01 -8.94178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39201e+04 -1.50255e+04 -1.23413e+05 3.06978e+04 -9.27155e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 3.04731e+01 1.95310e-04 DD step 197679999 load imb.: force 23.6% Step Time Lambda 197680000 3953600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10488e+03 1.19891e+04 2.89268e+01 6.01494e+01 -8.95932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34628e+04 -1.50772e+04 -1.22950e+05 3.05681e+04 -9.23820e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 2.53415e+01 2.17690e-04 DD step 197684999 load imb.: force 21.5% Step Time Lambda 197685000 3953700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11798e+03 1.19753e+04 1.88506e+01 5.99521e+01 -8.88577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39419e+04 -1.50959e+04 -1.22723e+05 3.12603e+04 -9.14631e+04 Temperature Pressure (bar) Constr. rmsd 3.06167e+02 5.40491e+01 1.93315e-04 DD step 197689999 load imb.: force 20.2% Step Time Lambda 197690000 3953800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04579e+03 1.17999e+04 1.19750e+01 6.39886e+01 -8.97109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34617e+04 -1.49202e+04 -1.23171e+05 3.05104e+04 -9.26608e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 -2.12994e+01 1.94460e-04 DD step 197694999 load imb.: force 20.1% Step Time Lambda 197695000 3953900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08112e+03 1.17237e+04 1.79307e+01 5.73535e+01 -8.89593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35432e+04 -1.49606e+04 -1.22583e+05 3.08344e+04 -9.17486e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -1.56332e+01 2.00891e-04 DD step 197699999 load imb.: force 19.5% Step Time Lambda 197700000 3954000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30040e+03 1.15864e+04 2.96095e+01 4.93177e+01 -8.97699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38144e+04 -1.49174e+04 -1.23536e+05 3.05588e+04 -9.29771e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 4.98104e+01 1.92541e-04 DD step 197704999 load imb.: force 21.9% Step Time Lambda 197705000 3954100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92509e+03 1.21704e+04 1.75533e+01 3.95487e+01 -8.92422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46552e+04 -1.49807e+04 -1.23725e+05 3.10433e+04 -9.26822e+04 Temperature Pressure (bar) Constr. rmsd 3.04041e+02 -2.55059e+01 1.98199e-04 DD step 197709999 load imb.: force 22.4% Step Time Lambda 197710000 3954200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98371e+03 1.19166e+04 1.17457e+01 7.48258e+01 -8.95409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37920e+04 -1.51024e+04 -1.23449e+05 3.05193e+04 -9.29292e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 -1.47420e+01 1.94934e-04 DD step 197714999 load imb.: force 20.3% Step Time Lambda 197715000 3954300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25111e+03 1.19027e+04 2.24865e+01 5.26916e+01 -8.94635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37431e+04 -1.51090e+04 -1.23087e+05 3.06135e+04 -9.24733e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -5.39322e+01 1.96399e-04 DD step 197719999 load imb.: force 24.2% Step Time Lambda 197720000 3954400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04916e+03 1.19093e+04 2.36368e+01 5.74613e+01 -8.93951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40773e+04 -1.50624e+04 -1.23495e+05 3.06141e+04 -9.28812e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 7.54836e+01 1.99350e-04 DD step 197724999 load imb.: force 19.7% Step Time Lambda 197725000 3954500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32627e+03 1.17104e+04 1.06132e+01 6.12333e+01 -8.93752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37713e+04 -1.50996e+04 -1.23138e+05 3.04986e+04 -9.26391e+04 Temperature Pressure (bar) Constr. rmsd 2.98706e+02 5.18999e+01 1.96328e-04 DD step 197729999 load imb.: force 22.9% Step Time Lambda 197730000 3954600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24012e+03 1.18078e+04 8.88773e+00 7.54575e+01 -8.92055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41106e+04 -1.50336e+04 -1.23218e+05 3.02794e+04 -9.29381e+04 Temperature Pressure (bar) Constr. rmsd 2.96560e+02 1.10655e+02 2.04983e-04 DD step 197734999 load imb.: force 25.6% Step Time Lambda 197735000 3954700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15703e+03 1.21212e+04 1.06638e+01 6.00544e+01 -8.94947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49785e+04 -1.52504e+04 -1.24375e+05 3.06638e+04 -9.37109e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 4.85304e+01 1.93872e-04 DD step 197739999 load imb.: force 23.1% Step Time Lambda 197740000 3954800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86773e+03 1.18107e+04 1.96093e+01 4.10678e+01 -8.88982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45706e+04 -1.49922e+04 -1.23722e+05 3.06909e+04 -9.30310e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 5.07048e+01 1.94172e-04 DD step 197744999 load imb.: force 21.3% Step Time Lambda 197745000 3954900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84373e+03 1.18960e+04 1.57342e+01 5.87691e+01 -8.94084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40676e+04 -1.50080e+04 -1.23670e+05 3.06484e+04 -9.30214e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 6.46989e+01 1.89606e-04 DD step 197749999 load imb.: force 21.4% Step Time Lambda 197750000 3955000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96711e+03 1.18517e+04 1.12135e+01 5.05362e+01 -8.90271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41279e+04 -1.50802e+04 -1.23355e+05 3.01011e+04 -9.32535e+04 Temperature Pressure (bar) Constr. rmsd 2.94814e+02 8.45019e+01 1.96072e-04 DD step 197754999 load imb.: force 17.9% Step Time Lambda 197755000 3955100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90933e+03 1.20183e+04 1.97216e+01 7.58855e+01 -8.90874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39259e+04 -1.50196e+04 -1.23010e+05 3.08775e+04 -9.21320e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 -1.03835e+01 2.06255e-04 DD step 197759999 load imb.: force 22.0% Step Time Lambda 197760000 3955200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00086e+03 1.19461e+04 2.11295e+01 7.20590e+01 -8.89937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43361e+04 -1.51779e+04 -1.23468e+05 3.08386e+04 -9.26291e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 8.66081e+01 1.97718e-04 DD step 197764999 load imb.: force 26.8% Step Time Lambda 197765000 3955300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02001e+03 1.18791e+04 1.62814e+01 6.45813e+01 -8.92478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41722e+04 -1.49749e+04 -1.23415e+05 3.03874e+04 -9.30274e+04 Temperature Pressure (bar) Constr. rmsd 2.97618e+02 6.92959e+01 1.92214e-04 DD step 197769999 load imb.: force 21.7% Step Time Lambda 197770000 3955400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10073e+03 1.17240e+04 1.44826e+01 6.86579e+01 -8.89486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34249e+04 -1.48365e+04 -1.22302e+05 3.09274e+04 -9.13747e+04 Temperature Pressure (bar) Constr. rmsd 3.02906e+02 -2.48644e+01 1.93742e-04 DD step 197774999 load imb.: force 20.4% Step Time Lambda 197775000 3955500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11851e+03 1.18751e+04 8.22477e+00 5.86169e+01 -8.91989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38299e+04 -1.50556e+04 -1.23024e+05 3.09072e+04 -9.21167e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 -4.37654e+01 1.90732e-04 DD step 197779999 load imb.: force 20.5% Step Time Lambda 197780000 3955600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00877e+03 1.19268e+04 1.18440e+01 4.56471e+01 -8.92282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42516e+04 -1.50206e+04 -1.23507e+05 3.09096e+04 -9.25977e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 2.09085e+01 2.02045e-04 DD step 197784999 load imb.: force 24.5% Step Time Lambda 197785000 3955700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23550e+03 1.18183e+04 7.33453e+00 4.12762e+01 -8.97556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39502e+04 -1.49093e+04 -1.23513e+05 3.05846e+04 -9.29282e+04 Temperature Pressure (bar) Constr. rmsd 2.99549e+02 -9.13312e-01 1.88702e-04 DD step 197789999 load imb.: force 26.8% Step Time Lambda 197790000 3955800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21777e+03 1.18137e+04 1.15746e+01 5.78930e+01 -8.94932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37367e+04 -1.50590e+04 -1.23188e+05 3.06753e+04 -9.25127e+04 Temperature Pressure (bar) Constr. rmsd 3.00437e+02 6.33181e+01 1.95569e-04 DD step 197794999 load imb.: force 22.5% Step Time Lambda 197795000 3955900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14988e+03 1.19019e+04 2.06715e+01 7.17285e+01 -8.97284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38852e+04 -1.49802e+04 -1.23450e+05 3.07422e+04 -9.27075e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 1.40028e+01 2.02439e-04 DD step 197799999 load imb.: force 23.3% Step Time Lambda 197800000 3956000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99559e+03 1.20643e+04 7.64419e+00 5.26952e+01 -8.99031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38075e+04 -1.49712e+04 -1.23561e+05 3.08301e+04 -9.27313e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 -4.43424e+01 1.96482e-04 DD step 197804999 load imb.: force 23.4% Step Time Lambda 197805000 3956100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24335e+03 1.17249e+04 2.21940e+01 5.63371e+01 -8.91858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36039e+04 -1.49958e+04 -1.22739e+05 3.04462e+04 -9.22925e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 1.29272e+02 1.89381e-04 DD step 197809999 load imb.: force 21.3% Step Time Lambda 197810000 3956200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99265e+03 1.20926e+04 9.42903e+00 4.08940e+01 -8.95511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41491e+04 -1.50648e+04 -1.23629e+05 3.10513e+04 -9.25782e+04 Temperature Pressure (bar) Constr. rmsd 3.04120e+02 1.42812e+01 2.11719e-04 DD step 197814999 load imb.: force 20.5% Step Time Lambda 197815000 3956300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18713e+03 1.14815e+04 1.45234e+01 4.23335e+01 -8.90967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34832e+04 -1.48302e+04 -1.22685e+05 3.05348e+04 -9.21498e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 -4.89083e+00 1.95408e-04 DD step 197819999 load imb.: force 21.7% Step Time Lambda 197820000 3956400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23013e+03 1.20494e+04 2.06272e+01 3.57823e+01 -8.92880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40591e+04 -1.51078e+04 -1.23119e+05 3.02713e+04 -9.28476e+04 Temperature Pressure (bar) Constr. rmsd 2.96480e+02 -2.81837e+01 2.02535e-04 DD step 197824999 load imb.: force 20.5% Step Time Lambda 197825000 3956500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97180e+03 1.17575e+04 1.70348e+01 5.76808e+01 -8.87854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37689e+04 -1.48633e+04 -1.22614e+05 3.07572e+04 -9.18564e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 6.96519e+01 2.15422e-04 DD step 197829999 load imb.: force 20.6% Step Time Lambda 197830000 3956600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94215e+03 1.18136e+04 1.94610e+01 7.28515e+01 -8.93098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41172e+04 -1.50232e+04 -1.23602e+05 3.10175e+04 -9.25845e+04 Temperature Pressure (bar) Constr. rmsd 3.03789e+02 7.93543e+00 2.03547e-04 DD step 197834999 load imb.: force 20.1% Step Time Lambda 197835000 3956700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18878e+03 1.19238e+04 1.87413e+01 5.87177e+01 -8.95558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39591e+04 -1.50824e+04 -1.23407e+05 3.04809e+04 -9.29264e+04 Temperature Pressure (bar) Constr. rmsd 2.98533e+02 -1.41269e+01 1.92063e-04 DD step 197839999 load imb.: force 20.1% Step Time Lambda 197840000 3956800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18612e+03 1.18660e+04 1.38018e+01 4.65158e+01 -8.93857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38595e+04 -1.50352e+04 -1.23168e+05 3.05782e+04 -9.25897e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 6.78285e+01 2.01705e-04 DD step 197844999 load imb.: force 22.2% Step Time Lambda 197845000 3956900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03886e+03 1.18019e+04 2.59828e+01 8.32268e+01 -8.93741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28325e+04 -1.48926e+04 -1.22149e+05 3.07121e+04 -9.14372e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 -3.05068e+01 1.87699e-04 DD step 197849999 load imb.: force 21.6% Step Time Lambda 197850000 3957000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07446e+03 1.21638e+04 1.17975e+01 6.60417e+01 -8.97531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43455e+04 -1.52561e+04 -1.24039e+05 3.06483e+04 -9.33903e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 -1.42320e+01 1.98479e-04 DD step 197854999 load imb.: force 23.0% Step Time Lambda 197855000 3957100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05084e+03 1.19482e+04 1.98643e+01 5.84913e+01 -8.88273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.52349e+04 -1.22918e+05 3.05359e+04 -9.23826e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 3.96538e+00 1.95980e-04 DD step 197859999 load imb.: force 20.8% Step Time Lambda 197860000 3957200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02739e+03 1.18460e+04 1.75757e+01 6.67371e+01 -8.93673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39774e+04 -1.49998e+04 -1.23387e+05 3.03650e+04 -9.30217e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 -1.69966e+01 1.89072e-04 DD step 197864999 load imb.: force 23.9% Step Time Lambda 197865000 3957300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14505e+03 1.18637e+04 3.18139e+01 6.33909e+01 -8.95841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42001e+04 -1.49909e+04 -1.23671e+05 3.05225e+04 -9.31487e+04 Temperature Pressure (bar) Constr. rmsd 2.98941e+02 -5.16460e+01 1.83389e-04 DD step 197869999 load imb.: force 21.6% Step Time Lambda 197870000 3957400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93428e+03 1.21495e+04 3.00146e+01 6.18611e+01 -8.91331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49699e+04 -1.51025e+04 -1.24030e+05 3.05883e+04 -9.34415e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 6.44230e+01 2.00077e-04 DD step 197874999 load imb.: force 23.2% Step Time Lambda 197875000 3957500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95996e+03 1.17606e+04 1.60137e+01 7.72372e+01 -8.94195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34114e+04 -1.49701e+04 -1.22987e+05 3.07535e+04 -9.22337e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -2.40870e+01 1.99535e-04 DD step 197879999 load imb.: force 25.4% Step Time Lambda 197880000 3957600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89028e+03 1.17987e+04 2.30990e+01 6.36062e+01 -8.96571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35719e+04 -1.50635e+04 -1.23517e+05 3.12910e+04 -9.22258e+04 Temperature Pressure (bar) Constr. rmsd 3.06468e+02 -8.65869e+01 2.12383e-04 DD step 197884999 load imb.: force 24.2% Step Time Lambda 197885000 3957700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98706e+03 1.18972e+04 1.57439e+01 4.90631e+01 -8.93722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43232e+04 -1.50306e+04 -1.23777e+05 3.06635e+04 -9.31134e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 2.42249e+01 2.00663e-04 DD step 197889999 load imb.: force 22.6% Step Time Lambda 197890000 3957800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15039e+03 1.19793e+04 2.17533e+01 6.23725e+01 -8.97999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39533e+04 -1.51095e+04 -1.23649e+05 3.10074e+04 -9.26416e+04 Temperature Pressure (bar) Constr. rmsd 3.03690e+02 1.08477e+01 1.96413e-04 DD step 197894999 load imb.: force 25.0% Step Time Lambda 197895000 3957900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15946e+03 1.18587e+04 9.08716e+00 5.55909e+01 -8.88606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47147e+04 -1.50897e+04 -1.23582e+05 3.04471e+04 -9.31350e+04 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 1.06596e+02 1.98464e-04 DD step 197899999 load imb.: force 20.6% Step Time Lambda 197900000 3958000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06335e+03 1.16980e+04 1.87737e+01 6.67004e+01 -8.98264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39754e+04 -1.49743e+04 -1.23929e+05 3.06858e+04 -9.32436e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 -5.62069e+01 1.96421e-04 DD step 197904999 load imb.: force 21.3% Step Time Lambda 197905000 3958100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00839e+03 1.18904e+04 8.03117e+00 7.56266e+01 -8.97685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37600e+04 -1.50848e+04 -1.23631e+05 3.08620e+04 -9.27690e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 5.28100e+01 1.99143e-04 DD step 197909999 load imb.: force 22.2% Step Time Lambda 197910000 3958200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06074e+03 1.17442e+04 2.03270e+01 4.82825e+01 -8.94327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29609e+04 -1.49312e+04 -1.22451e+05 3.05090e+04 -9.19421e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 6.67856e+01 1.91882e-04 DD step 197914999 load imb.: force 24.3% Step Time Lambda 197915000 3958300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04478e+03 1.17968e+04 1.07623e+01 6.35288e+01 -8.90677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37231e+04 -1.50104e+04 -1.22885e+05 3.07038e+04 -9.21816e+04 Temperature Pressure (bar) Constr. rmsd 3.00716e+02 -6.32332e+01 1.99104e-04 DD step 197919999 load imb.: force 20.9% Step Time Lambda 197920000 3958400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97780e+03 1.18677e+04 1.84741e+01 6.88652e+01 -8.96638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36808e+04 -1.48474e+04 -1.23259e+05 3.07515e+04 -9.25077e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 1.06195e+01 2.03302e-04 DD step 197924999 load imb.: force 19.1% Step Time Lambda 197925000 3958500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92302e+03 1.18149e+04 1.92267e+01 7.44309e+01 -8.93163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35926e+04 -1.47877e+04 -1.22865e+05 3.12009e+04 -9.16641e+04 Temperature Pressure (bar) Constr. rmsd 3.05585e+02 6.73914e+00 1.99958e-04 DD step 197929999 load imb.: force 20.9% Step Time Lambda 197930000 3958600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05140e+03 1.18094e+04 2.35078e+01 6.10607e+01 -8.95774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39922e+04 -1.49135e+04 -1.23538e+05 3.10085e+04 -9.25292e+04 Temperature Pressure (bar) Constr. rmsd 3.03701e+02 -6.26481e+01 1.97251e-04 DD step 197934999 load imb.: force 21.1% Step Time Lambda 197935000 3958700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13929e+03 1.18936e+04 2.08038e+01 5.38428e+01 -8.89488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46570e+04 -1.51238e+04 -1.23622e+05 3.11017e+04 -9.25204e+04 Temperature Pressure (bar) Constr. rmsd 3.04613e+02 1.75324e+01 2.00881e-04 DD step 197939999 load imb.: force 24.9% Step Time Lambda 197940000 3958800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97251e+03 1.19877e+04 7.24471e+00 6.18878e+01 -8.96616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39266e+04 -1.49508e+04 -1.23510e+05 3.06882e+04 -9.28215e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 2.13330e+01 2.00303e-04 DD step 197944999 load imb.: force 21.2% Step Time Lambda 197945000 3958900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89969e+03 1.19473e+04 1.86923e+01 6.91647e+01 -8.94102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34716e+04 -1.50232e+04 -1.22970e+05 3.04183e+04 -9.25518e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 -4.99705e+01 1.87951e-04 DD step 197949999 load imb.: force 21.2% Step Time Lambda 197950000 3959000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91896e+03 1.19302e+04 1.82491e+01 5.84064e+01 -8.92232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37310e+04 -1.50393e+04 -1.23068e+05 3.06962e+04 -9.23715e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 2.01154e+01 1.97375e-04 DD step 197954999 load imb.: force 23.8% Step Time Lambda 197955000 3959100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06271e+03 1.17117e+04 2.48287e+01 5.85806e+01 -8.90899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31013e+04 -1.48740e+04 -1.22207e+05 3.04721e+04 -9.17353e+04 Temperature Pressure (bar) Constr. rmsd 2.98447e+02 -8.71801e+01 1.95884e-04 DD step 197959999 load imb.: force 24.2% Step Time Lambda 197960000 3959200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02355e+03 1.18404e+04 1.44575e+01 5.81079e+01 -8.93749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41323e+04 -1.49855e+04 -1.23556e+05 3.10433e+04 -9.25130e+04 Temperature Pressure (bar) Constr. rmsd 3.04041e+02 -4.89632e+01 1.94179e-04 DD step 197964999 load imb.: force 22.8% Step Time Lambda 197965000 3959300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98468e+03 1.17462e+04 1.42428e+01 6.20842e+01 -8.85677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39035e+04 -1.48869e+04 -1.22551e+05 3.04811e+04 -9.20698e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 -8.40368e+00 1.91030e-04 DD step 197969999 load imb.: force 20.5% Step Time Lambda 197970000 3959400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94806e+03 1.19186e+04 6.40252e+00 7.57221e+01 -8.94097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39553e+04 -1.50117e+04 -1.23428e+05 3.01381e+04 -9.32898e+04 Temperature Pressure (bar) Constr. rmsd 2.95176e+02 2.57777e+01 1.94748e-04 DD step 197974999 load imb.: force 23.5% Step Time Lambda 197975000 3959500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21252e+03 1.18764e+04 1.41347e+01 5.75427e+01 -8.92414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34497e+04 -1.51749e+04 -1.22705e+05 3.02624e+04 -9.24429e+04 Temperature Pressure (bar) Constr. rmsd 2.96393e+02 3.79374e+01 1.99329e-04 DD step 197979999 load imb.: force 24.1% Step Time Lambda 197980000 3959600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97990e+03 1.20608e+04 3.23295e+01 7.26951e+01 -8.88611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45103e+04 -1.51232e+04 -1.23349e+05 3.11373e+04 -9.22116e+04 Temperature Pressure (bar) Constr. rmsd 3.04962e+02 2.48183e+01 2.02142e-04 DD step 197984999 load imb.: force 21.5% Step Time Lambda 197985000 3959700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01177e+03 1.20860e+04 2.93721e+01 6.44213e+01 -8.93893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37271e+04 -1.50011e+04 -1.22926e+05 3.03057e+04 -9.26202e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 -1.35979e+02 1.92677e-04 DD step 197989999 load imb.: force 20.2% Step Time Lambda 197990000 3959800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06997e+03 1.18279e+04 2.20415e+01 5.88549e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37823e+04 -1.50746e+04 -1.23132e+05 3.02599e+04 -9.28716e+04 Temperature Pressure (bar) Constr. rmsd 2.96369e+02 -1.38346e+00 1.89396e-04 DD step 197994999 load imb.: force 21.1% Step Time Lambda 197995000 3959900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07533e+03 1.19370e+04 1.24943e+01 5.09917e+01 -8.93814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39787e+04 -1.51061e+04 -1.23390e+05 3.06200e+04 -9.27704e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 -9.20293e+01 2.02532e-04 DD step 197999999 load imb.: force 20.0% Step Time Lambda 198000000 3960000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11085e+03 1.19438e+04 2.25960e+01 4.45949e+01 -8.97747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40774e+04 -1.50845e+04 -1.23815e+05 3.12238e+04 -9.25910e+04 Temperature Pressure (bar) Constr. rmsd 3.05809e+02 -2.60429e+00 1.99034e-04 DD step 198004999 load imb.: force 22.1% Step Time Lambda 198005000 3960100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86702e+03 1.19381e+04 2.29715e+01 7.06190e+01 -8.92879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41104e+04 -1.49308e+04 -1.23430e+05 3.07085e+04 -9.27219e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 9.15049e+01 2.00193e-04 DD step 198009999 load imb.: force 23.2% Step Time Lambda 198010000 3960200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33468e+03 1.20421e+04 6.80023e+00 4.84403e+01 -8.95453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.52523e+04 -1.23658e+05 3.08870e+04 -9.27709e+04 Temperature Pressure (bar) Constr. rmsd 3.02511e+02 -3.86883e+01 2.16148e-04 DD step 198014999 load imb.: force 23.3% Step Time Lambda 198015000 3960300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10395e+03 1.19287e+04 1.54718e+01 3.91934e+01 -8.91370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40676e+04 -1.49840e+04 -1.23101e+05 3.07915e+04 -9.23098e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -3.85201e+01 2.12247e-04 DD step 198019999 load imb.: force 24.0% Step Time Lambda 198020000 3960400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03217e+03 1.19922e+04 2.08217e+01 4.58782e+01 -8.92165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42801e+04 -1.49798e+04 -1.23385e+05 3.03664e+04 -9.30189e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 -4.57233e+01 1.96038e-04 DD step 198024999 load imb.: force 22.3% Step Time Lambda 198025000 3960500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18202e+03 1.21178e+04 2.32882e+01 5.44407e+01 -8.95455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42366e+04 -1.51877e+04 -1.23592e+05 3.05457e+04 -9.30465e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 -3.53233e+01 1.91411e-04 DD step 198029999 load imb.: force 21.2% Step Time Lambda 198030000 3960600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04062e+03 1.15918e+04 1.32137e+01 5.07064e+01 -8.98543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28613e+04 -1.48695e+04 -1.22889e+05 3.09095e+04 -9.19792e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 -1.03910e+01 1.88340e-04 DD step 198034999 load imb.: force 19.3% Step Time Lambda 198035000 3960700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92031e+03 1.20353e+04 1.75034e+01 8.59981e+01 -8.92904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41766e+04 -1.50563e+04 -1.23464e+05 3.05145e+04 -9.29498e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 1.03040e+02 2.08591e-04 Writing checkpoint, step 198036655 at Wed Apr 8 06:22:38 2015 DD step 198039999 load imb.: force 22.9% Step Time Lambda 198040000 3960800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07841e+03 1.18683e+04 1.79181e+01 5.61145e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41941e+04 -1.51764e+04 -1.23692e+05 3.05973e+04 -9.30943e+04 Temperature Pressure (bar) Constr. rmsd 2.99673e+02 -1.14985e+02 2.05705e-04 DD step 198044999 load imb.: force 21.1% Step Time Lambda 198045000 3960900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94476e+03 1.20238e+04 1.42651e+01 5.62787e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44246e+04 -1.50886e+04 -1.23729e+05 3.05983e+04 -9.31311e+04 Temperature Pressure (bar) Constr. rmsd 2.99683e+02 1.05946e+02 1.98246e-04 DD step 198049999 load imb.: force 23.2% Step Time Lambda 198050000 3961000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15130e+03 1.16888e+04 1.88583e+01 4.29058e+01 -8.93862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39058e+04 -1.50875e+04 -1.23478e+05 3.06033e+04 -9.28742e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 -9.25037e+01 1.94941e-04 DD step 198054999 load imb.: force 22.1% Step Time Lambda 198055000 3961100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17811e+03 1.18143e+04 2.13475e+01 7.39124e+01 -8.90392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42174e+04 -1.51366e+04 -1.23306e+05 3.06212e+04 -9.26844e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 2.49665e+01 1.95304e-04 DD step 198059999 load imb.: force 21.4% Step Time Lambda 198060000 3961200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95948e+03 1.18456e+04 1.93851e+01 4.56330e+01 -8.95743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37610e+04 -1.50275e+04 -1.23493e+05 3.12023e+04 -9.22904e+04 Temperature Pressure (bar) Constr. rmsd 3.05599e+02 -1.34910e+01 2.03933e-04 DD step 198064999 load imb.: force 18.7% Step Time Lambda 198065000 3961300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14082e+03 1.20185e+04 2.51374e+01 5.96355e+01 -8.97993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36626e+04 -1.51588e+04 -1.23377e+05 3.07723e+04 -9.26044e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 6.01846e+01 1.99412e-04 DD step 198069999 load imb.: force 20.3% Step Time Lambda 198070000 3961400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90810e+03 1.19544e+04 1.03405e+01 4.70998e+01 -8.90610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37784e+04 -1.51104e+04 -1.23030e+05 3.03679e+04 -9.26620e+04 Temperature Pressure (bar) Constr. rmsd 2.97426e+02 5.44518e+01 1.86829e-04 DD step 198074999 load imb.: force 22.4% Step Time Lambda 198075000 3961500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09070e+03 1.18222e+04 1.31080e+01 7.47349e+01 -8.93574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.49586e+04 -1.23523e+05 3.05930e+04 -9.29297e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 7.96523e+00 1.94244e-04 DD step 198079999 load imb.: force 22.8% Step Time Lambda 198080000 3961600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91382e+03 1.21423e+04 1.22539e+01 8.23994e+01 -8.88375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48088e+04 -1.50721e+04 -1.23568e+05 3.01346e+04 -9.34331e+04 Temperature Pressure (bar) Constr. rmsd 2.95141e+02 3.74319e+01 1.91077e-04 DD step 198084999 load imb.: force 24.7% Step Time Lambda 198085000 3961700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90445e+03 1.19657e+04 2.29915e+01 6.39711e+01 -8.96624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40323e+04 -1.50692e+04 -1.23807e+05 3.04196e+04 -9.33872e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 -8.32130e+01 1.91469e-04 DD step 198089999 load imb.: force 20.1% Step Time Lambda 198090000 3961800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11980e+03 1.19743e+04 2.64582e+01 6.78674e+01 -8.90105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38069e+04 -1.50595e+04 -1.22689e+05 3.04719e+04 -9.22167e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 -1.67912e+01 1.97783e-04 DD step 198094999 load imb.: force 21.1% Step Time Lambda 198095000 3961900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89502e+03 1.20173e+04 1.16488e+01 5.14696e+01 -8.85812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42794e+04 -1.50772e+04 -1.22962e+05 3.04256e+04 -9.25367e+04 Temperature Pressure (bar) Constr. rmsd 2.97992e+02 -4.46092e+01 1.89279e-04 DD step 198099999 load imb.: force 21.5% Step Time Lambda 198100000 3962000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27647e+03 1.18495e+04 1.53041e+01 4.95934e+01 -8.96296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38055e+04 -1.51048e+04 -1.23349e+05 3.02939e+04 -9.30551e+04 Temperature Pressure (bar) Constr. rmsd 2.96701e+02 -5.74445e+01 1.88003e-04 DD step 198104999 load imb.: force 22.2% Step Time Lambda 198105000 3962100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96688e+03 1.18140e+04 1.72506e+01 3.86924e+01 -8.98332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38371e+04 -1.49303e+04 -1.23764e+05 3.07187e+04 -9.30451e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 -3.43582e+01 1.94518e-04 DD step 198109999 load imb.: force 22.4% Step Time Lambda 198110000 3962200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24413e+03 1.17488e+04 1.90132e+01 6.53137e+01 -8.99769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36298e+04 -1.49815e+04 -1.23511e+05 3.05773e+04 -9.29337e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 2.70607e+01 1.98976e-04 DD step 198114999 load imb.: force 21.9% Step Time Lambda 198115000 3962300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99425e+03 1.19838e+04 2.14526e+01 5.55221e+01 -8.94007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42459e+04 -1.51105e+04 -1.23702e+05 3.09583e+04 -9.27437e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -4.09303e+01 1.97873e-04 DD step 198119999 load imb.: force 20.8% Step Time Lambda 198120000 3962400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18630e+03 1.20061e+04 2.75736e+01 6.74259e+01 -8.88382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45445e+04 -1.51572e+04 -1.23253e+05 3.08603e+04 -9.23922e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 -1.82492e+01 2.01239e-04 DD step 198124999 load imb.: force 20.1% Step Time Lambda 198125000 3962500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02638e+03 1.19092e+04 1.26186e+01 5.22962e+01 -8.92515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37798e+04 -1.49770e+04 -1.23008e+05 3.06838e+04 -9.23241e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 -9.95403e+00 1.90005e-04 DD step 198129999 load imb.: force 19.6% Step Time Lambda 198130000 3962600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06438e+03 1.20101e+04 2.37105e+01 6.72009e+01 -8.92015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46466e+04 -1.52041e+04 -1.23887e+05 3.03402e+04 -9.35465e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 2.88956e+01 1.86180e-04 DD step 198134999 load imb.: force 22.1% Step Time Lambda 198135000 3962700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15068e+03 1.19987e+04 1.84826e+01 7.12639e+01 -9.00042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40648e+04 -1.51233e+04 -1.23953e+05 3.08144e+04 -9.31387e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -7.65625e+01 1.96485e-04 DD step 198139999 load imb.: force 22.4% Step Time Lambda 198140000 3962800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03230e+03 1.20023e+04 8.96243e+00 5.49065e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41321e+04 -1.51527e+04 -1.23548e+05 3.01137e+04 -9.34348e+04 Temperature Pressure (bar) Constr. rmsd 2.94937e+02 3.49311e+01 1.94494e-04 DD step 198144999 load imb.: force 22.7% Step Time Lambda 198145000 3962900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12297e+03 1.19218e+04 2.49765e+01 5.44699e+01 -8.91989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36694e+04 -1.50118e+04 -1.22756e+05 3.09340e+04 -9.18219e+04 Temperature Pressure (bar) Constr. rmsd 3.02971e+02 4.83152e+01 1.93726e-04 DD step 198149999 load imb.: force 22.5% Step Time Lambda 198150000 3963000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36800e+03 1.18865e+04 1.53847e+01 4.98831e+01 -9.03343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37890e+04 -1.51247e+04 -1.23928e+05 3.08564e+04 -9.30718e+04 Temperature Pressure (bar) Constr. rmsd 3.02211e+02 -2.29687e+01 1.97061e-04 DD step 198154999 load imb.: force 21.7% Step Time Lambda 198155000 3963100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18232e+03 1.18988e+04 1.15141e+01 4.67823e+01 -8.96173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37033e+04 -1.51343e+04 -1.23316e+05 3.05171e+04 -9.27985e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 -7.20840e+01 1.96543e-04 DD step 198159999 load imb.: force 21.3% Step Time Lambda 198160000 3963200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07053e+03 1.18179e+04 2.93074e+01 4.70636e+01 -8.97230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39832e+04 -1.49906e+04 -1.23732e+05 3.08153e+04 -9.29168e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 -1.54872e+01 2.14547e-04 DD step 198164999 load imb.: force 23.1% Step Time Lambda 198165000 3963300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13125e+03 1.18701e+04 1.51658e+01 4.43111e+01 -8.91163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43298e+04 -1.51522e+04 -1.23537e+05 3.06061e+04 -9.29313e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 6.45575e+01 1.94876e-04 DD step 198169999 load imb.: force 22.0% Step Time Lambda 198170000 3963400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01502e+03 1.16800e+04 1.10397e+01 1.04282e+02 -8.91549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40927e+04 -1.49072e+04 -1.23344e+05 3.07781e+04 -9.25664e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 6.57350e+01 1.92278e-04 DD step 198174999 load imb.: force 21.8% Step Time Lambda 198175000 3963500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18538e+03 1.17831e+04 2.54236e+01 6.09913e+01 -8.98925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41595e+04 -1.50616e+04 -1.24059e+05 3.07654e+04 -9.32933e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 4.71365e+01 1.99128e-04 DD step 198179999 load imb.: force 22.2% Step Time Lambda 198180000 3963600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02325e+03 1.19090e+04 1.44741e+01 6.16579e+01 -8.98192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37655e+04 -1.50371e+04 -1.23614e+05 3.03772e+04 -9.32363e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 -1.97479e+01 2.06979e-04 DD step 198184999 load imb.: force 23.6% Step Time Lambda 198185000 3963700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07432e+03 1.17981e+04 8.97197e+00 5.40955e+01 -8.91388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33893e+04 -1.49840e+04 -1.22577e+05 3.04356e+04 -9.21410e+04 Temperature Pressure (bar) Constr. rmsd 2.98090e+02 -1.41588e+01 1.89683e-04 DD step 198189999 load imb.: force 26.5% Step Time Lambda 198190000 3963800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13469e+03 1.21789e+04 1.43256e+01 6.17314e+01 -8.93307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49193e+04 -1.52198e+04 -1.24080e+05 3.08798e+04 -9.32002e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 2.11087e+01 1.92582e-04 DD step 198194999 load imb.: force 22.2% Step Time Lambda 198195000 3963900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08685e+03 1.19707e+04 1.97871e+01 4.80546e+01 -8.92739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37030e+04 -1.50275e+04 -1.22879e+05 3.02744e+04 -9.26046e+04 Temperature Pressure (bar) Constr. rmsd 2.96511e+02 -3.14129e+01 1.91396e-04 DD step 198199999 load imb.: force 20.5% Step Time Lambda 198200000 3964000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25463e+03 1.18181e+04 1.65710e+01 5.50526e+01 -9.01117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35673e+04 -1.49774e+04 -1.23512e+05 3.00214e+04 -9.34907e+04 Temperature Pressure (bar) Constr. rmsd 2.94033e+02 -6.19980e+01 1.96066e-04 DD step 198204999 load imb.: force 22.5% Step Time Lambda 198205000 3964100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88449e+03 1.19574e+04 1.69205e+01 4.95079e+01 -8.87186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41712e+04 -1.49801e+04 -1.22962e+05 3.04053e+04 -9.25562e+04 Temperature Pressure (bar) Constr. rmsd 2.97793e+02 5.83310e+01 2.04400e-04 DD step 198209999 load imb.: force 23.7% Step Time Lambda 198210000 3964200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04403e+03 1.15954e+04 1.79153e+01 4.62968e+01 -8.93199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35356e+04 -1.48505e+04 -1.23002e+05 3.01840e+04 -9.28182e+04 Temperature Pressure (bar) Constr. rmsd 2.95626e+02 -1.69956e+01 1.98958e-04 DD step 198214999 load imb.: force 19.9% Step Time Lambda 198215000 3964300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20575e+03 1.19549e+04 1.22635e+01 5.26450e+01 -8.98215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41366e+04 -1.51632e+04 -1.23896e+05 3.01630e+04 -9.37327e+04 Temperature Pressure (bar) Constr. rmsd 2.95419e+02 -4.48602e+00 1.93663e-04 DD step 198219999 load imb.: force 24.4% Step Time Lambda 198220000 3964400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14501e+03 1.19413e+04 1.34002e+01 5.34256e+01 -8.88731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42557e+04 -1.50287e+04 -1.23004e+05 3.07277e+04 -9.22767e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 4.88797e+01 1.99432e-04 DD step 198224999 load imb.: force 22.7% Step Time Lambda 198225000 3964500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92562e+03 1.19596e+04 2.31924e+01 6.32744e+01 -8.92891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43048e+04 -1.50295e+04 -1.23652e+05 3.06172e+04 -9.30345e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 3.26326e+01 1.99607e-04 DD step 198229999 load imb.: force 25.6% Step Time Lambda 198230000 3964600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19974e+03 1.19343e+04 2.73321e+01 6.42317e+01 -8.91026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45700e+04 -1.50629e+04 -1.23510e+05 3.08445e+04 -9.26655e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 1.84545e+01 2.00171e-04 DD step 198234999 load imb.: force 20.3% Step Time Lambda 198235000 3964700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05490e+03 1.19616e+04 1.03464e+01 6.11605e+01 -8.93773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41951e+04 -1.51858e+04 -1.23670e+05 3.04424e+04 -9.32278e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 -1.13862e+02 2.05165e-04 DD step 198239999 load imb.: force 20.3% Step Time Lambda 198240000 3964800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28084e+03 1.17656e+04 2.04631e+01 5.56597e+01 -8.91770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38846e+04 -1.50811e+04 -1.23020e+05 3.05412e+04 -9.24789e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 -2.12045e+01 1.97707e-04 DD step 198244999 load imb.: force 22.8% Step Time Lambda 198245000 3964900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23046e+03 1.19800e+04 1.99626e+01 4.79943e+01 -8.92278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43384e+04 -1.51798e+04 -1.23468e+05 3.08731e+04 -9.25944e+04 Temperature Pressure (bar) Constr. rmsd 3.02375e+02 9.14738e+01 2.08525e-04 DD step 198249999 load imb.: force 21.7% Step Time Lambda 198250000 3965000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09144e+03 1.18027e+04 2.44520e+01 4.17485e+01 -8.95040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44539e+04 -1.50359e+04 -1.24033e+05 3.11807e+04 -9.28527e+04 Temperature Pressure (bar) Constr. rmsd 3.05387e+02 2.55563e+01 1.93185e-04 DD step 198254999 load imb.: force 19.1% Step Time Lambda 198255000 3965100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91347e+03 1.17010e+04 1.69206e+01 4.36690e+01 -8.92901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38224e+04 -1.49624e+04 -1.23400e+05 3.08552e+04 -9.25447e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 -4.29128e+01 1.98397e-04 DD step 198259999 load imb.: force 21.8% Step Time Lambda 198260000 3965200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27404e+03 1.18533e+04 2.53370e+01 7.01844e+01 -8.95723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38224e+04 -1.49714e+04 -1.23143e+05 3.07464e+04 -9.23969e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 -4.94693e+01 1.95522e-04 DD step 198264999 load imb.: force 21.8% Step Time Lambda 198265000 3965300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86054e+03 1.18481e+04 2.27260e+01 5.87912e+01 -8.94114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36617e+04 -1.49069e+04 -1.23190e+05 3.09348e+04 -9.22552e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 -3.61084e+01 1.93508e-04 DD step 198269999 load imb.: force 24.1% Step Time Lambda 198270000 3965400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95911e+03 1.17716e+04 1.58559e+01 4.81846e+01 -8.90458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36748e+04 -1.49528e+04 -1.22879e+05 3.04359e+04 -9.24427e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 -8.78640e+01 1.87822e-04 DD step 198274999 load imb.: force 20.7% Step Time Lambda 198275000 3965500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10765e+03 1.18761e+04 1.48968e+01 6.62091e+01 -8.95406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41764e+04 -1.50348e+04 -1.23687e+05 3.06859e+04 -9.30010e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 -7.51226e+01 1.92327e-04 DD step 198279999 load imb.: force 22.7% Step Time Lambda 198280000 3965600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01072e+03 1.19766e+04 2.34358e+01 5.53813e+01 -8.98259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40489e+04 -1.50885e+04 -1.23897e+05 3.06046e+04 -9.32925e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 6.15266e+00 1.90019e-04 DD step 198284999 load imb.: force 23.0% Step Time Lambda 198285000 3965700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03441e+03 1.16871e+04 1.23539e+01 4.69361e+01 -8.93364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32893e+04 -1.50059e+04 -1.22851e+05 3.03660e+04 -9.24849e+04 Temperature Pressure (bar) Constr. rmsd 2.97407e+02 2.29544e+01 2.06053e-04 DD step 198289999 load imb.: force 22.3% Step Time Lambda 198290000 3965800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96262e+03 1.17563e+04 1.72411e+01 3.32718e+01 -8.90893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41662e+04 -1.49235e+04 -1.23410e+05 3.05604e+04 -9.28492e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 7.62723e+01 1.93561e-04 DD step 198294999 load imb.: force 24.5% Step Time Lambda 198295000 3965900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27684e+03 1.21239e+04 6.09359e+00 6.88748e+01 -8.95825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39088e+04 -1.52067e+04 -1.23222e+05 3.03439e+04 -9.28784e+04 Temperature Pressure (bar) Constr. rmsd 2.97192e+02 -5.99901e+01 1.89973e-04 DD step 198299999 load imb.: force 24.0% Step Time Lambda 198300000 3966000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96096e+03 1.19178e+04 1.64356e+01 6.19166e+01 -8.89134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46173e+04 -1.50708e+04 -1.23644e+05 3.06483e+04 -9.29962e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 -7.61674e+00 2.08158e-04 DD step 198304999 load imb.: force 22.7% Step Time Lambda 198305000 3966100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01271e+03 1.15719e+04 1.74161e+01 5.88932e+01 -8.86738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36545e+04 -1.47529e+04 -1.22420e+05 3.06016e+04 -9.18188e+04 Temperature Pressure (bar) Constr. rmsd 2.99715e+02 2.96071e+01 1.90714e-04 DD step 198309999 load imb.: force 25.1% Step Time Lambda 198310000 3966200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90693e+03 1.18610e+04 1.31626e+01 4.36718e+01 -8.92613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38261e+04 -1.49404e+04 -1.23203e+05 3.09707e+04 -9.22322e+04 Temperature Pressure (bar) Constr. rmsd 3.03331e+02 -5.03646e+01 1.93034e-04 DD step 198314999 load imb.: force 24.8% Step Time Lambda 198315000 3966300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03697e+03 1.18670e+04 1.14863e+01 6.45647e+01 -8.96876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34457e+04 -1.50529e+04 -1.23206e+05 3.05716e+04 -9.26346e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 -5.43655e+01 1.82047e-04 DD step 198319999 load imb.: force 24.0% Step Time Lambda 198320000 3966400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13143e+03 1.17693e+04 1.40848e+01 6.03021e+01 -8.89514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39964e+04 -1.50959e+04 -1.23069e+05 3.02168e+04 -9.28518e+04 Temperature Pressure (bar) Constr. rmsd 2.95946e+02 2.07351e+01 1.85193e-04 DD step 198324999 load imb.: force 24.3% Step Time Lambda 198325000 3966500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92430e+03 1.19834e+04 2.02249e+01 8.89584e+01 -8.89694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38546e+04 -1.50326e+04 -1.22840e+05 3.03332e+04 -9.25064e+04 Temperature Pressure (bar) Constr. rmsd 2.97087e+02 -9.93909e-01 1.96032e-04 DD step 198329999 load imb.: force 23.8% Step Time Lambda 198330000 3966600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06300e+03 1.18584e+04 1.44036e+01 6.11949e+01 -8.90086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38730e+04 -1.50227e+04 -1.22907e+05 3.08688e+04 -9.20384e+04 Temperature Pressure (bar) Constr. rmsd 3.02332e+02 -9.87181e+01 1.95687e-04 DD step 198334999 load imb.: force 21.4% Step Time Lambda 198335000 3966700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17206e+03 1.21166e+04 3.18572e+01 4.71819e+01 -8.91883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40378e+04 -1.50953e+04 -1.22954e+05 3.07438e+04 -9.22098e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 -5.26092e+01 1.99394e-04 DD step 198339999 load imb.: force 24.5% Step Time Lambda 198340000 3966800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15790e+03 1.21902e+04 7.19777e+00 3.99867e+01 -8.91439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48191e+04 -1.51763e+04 -1.23744e+05 3.10270e+04 -9.27170e+04 Temperature Pressure (bar) Constr. rmsd 3.03882e+02 -5.71313e+01 1.98257e-04 DD step 198344999 load imb.: force 19.4% Step Time Lambda 198345000 3966900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93729e+03 1.19482e+04 2.15120e+01 3.67454e+01 -8.86677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39759e+04 -1.51153e+04 -1.22815e+05 3.06565e+04 -9.21586e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 4.91566e+01 2.06651e-04 DD step 198349999 load imb.: force 24.5% Step Time Lambda 198350000 3967000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09373e+03 1.15340e+04 1.56680e+01 5.20614e+01 -8.97494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35078e+04 -1.48394e+04 -1.23401e+05 2.99871e+04 -9.34141e+04 Temperature Pressure (bar) Constr. rmsd 2.93696e+02 -1.87953e+01 1.84999e-04 DD step 198354999 load imb.: force 20.9% Step Time Lambda 198355000 3967100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90277e+03 1.17682e+04 2.37780e+01 6.09753e+01 -8.90753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.49600e+04 -1.23348e+05 3.07579e+04 -9.25904e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 7.04100e+01 1.95607e-04 DD step 198359999 load imb.: force 21.5% Step Time Lambda 198360000 3967200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06236e+03 1.20438e+04 2.25519e+01 5.86635e+01 -8.94408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43452e+04 -1.51582e+04 -1.23757e+05 3.10843e+04 -9.26725e+04 Temperature Pressure (bar) Constr. rmsd 3.04443e+02 -3.79515e+01 2.02601e-04 DD step 198364999 load imb.: force 20.5% Step Time Lambda 198365000 3967300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11228e+03 1.18501e+04 1.00062e+01 5.60948e+01 -8.96544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38374e+04 -1.50117e+04 -1.23475e+05 3.07204e+04 -9.27546e+04 Temperature Pressure (bar) Constr. rmsd 3.00879e+02 6.42563e+01 1.93644e-04 DD step 198369999 load imb.: force 24.9% Step Time Lambda 198370000 3967400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08447e+03 1.18755e+04 1.39956e+01 5.33318e+01 -8.95368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37695e+04 -1.50038e+04 -1.23283e+05 3.05171e+04 -9.27658e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -3.91655e+00 1.94093e-04 DD step 198374999 load imb.: force 22.9% Step Time Lambda 198375000 3967500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02522e+03 1.18474e+04 2.35926e+01 5.67162e+01 -8.90533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34264e+04 -1.49783e+04 -1.22505e+05 3.10770e+04 -9.14280e+04 Temperature Pressure (bar) Constr. rmsd 3.04371e+02 -8.87239e+00 1.93660e-04 DD step 198379999 load imb.: force 23.1% Step Time Lambda 198380000 3967600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95067e+03 1.18673e+04 2.07070e+01 8.42245e+01 -8.89408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36767e+04 -1.49399e+04 -1.22634e+05 3.06780e+04 -9.19564e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -1.78524e+00 2.02148e-04 DD step 198384999 load imb.: force 22.1% Step Time Lambda 198385000 3967700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17307e+03 1.19219e+04 1.25922e+01 5.41129e+01 -8.90812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37027e+04 -1.50613e+04 -1.22684e+05 3.07518e+04 -9.19318e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 -6.29789e+01 1.94115e-04 DD step 198389999 load imb.: force 21.9% Step Time Lambda 198390000 3967800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08779e+03 1.17882e+04 1.50606e+01 6.25813e+01 -8.97800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37132e+04 -1.50738e+04 -1.23613e+05 3.07650e+04 -9.28484e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 -1.31255e+02 2.01048e-04 DD step 198394999 load imb.: force 20.8% Step Time Lambda 198395000 3967900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16616e+03 1.19087e+04 1.35144e+01 4.15796e+01 -8.92802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38204e+04 -1.49990e+04 -1.22970e+05 3.10085e+04 -9.19612e+04 Temperature Pressure (bar) Constr. rmsd 3.03701e+02 -2.66959e+01 1.99817e-04 DD step 198399999 load imb.: force 20.6% Step Time Lambda 198400000 3968000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90199e+03 1.21521e+04 1.17336e+01 5.96644e+01 -8.98412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42297e+04 -1.51107e+04 -1.24056e+05 3.07301e+04 -9.33260e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 -1.10045e+02 1.95754e-04 DD step 198404999 load imb.: force 22.0% Step Time Lambda 198405000 3968100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04872e+03 1.19215e+04 1.30107e+01 8.07086e+01 -8.91456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44190e+04 -1.50773e+04 -1.23578e+05 3.07048e+04 -9.28731e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 -2.87507e+01 1.83514e-04 DD step 198409999 load imb.: force 21.2% Step Time Lambda 198410000 3968200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06107e+03 1.18601e+04 3.35456e+01 4.81618e+01 -8.91212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42212e+04 -1.49665e+04 -1.23306e+05 3.03069e+04 -9.29992e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 8.27411e+01 1.94748e-04 DD step 198414999 load imb.: force 25.3% Step Time Lambda 198415000 3968300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05394e+03 1.18750e+04 1.59822e+01 5.86427e+01 -8.92069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41912e+04 -1.49809e+04 -1.23376e+05 3.05757e+04 -9.27998e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 4.58178e+01 2.06012e-04 DD step 198419999 load imb.: force 20.5% Step Time Lambda 198420000 3968400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16243e+03 1.18398e+04 1.29839e+01 5.76889e+01 -8.94624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40874e+04 -1.50491e+04 -1.23526e+05 3.06491e+04 -9.28768e+04 Temperature Pressure (bar) Constr. rmsd 3.00181e+02 -3.82884e+01 2.07493e-04 DD step 198424999 load imb.: force 23.1% Step Time Lambda 198425000 3968500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18595e+03 1.20975e+04 1.48390e+01 5.85168e+01 -8.98361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42011e+04 -1.51798e+04 -1.23860e+05 3.07431e+04 -9.31172e+04 Temperature Pressure (bar) Constr. rmsd 3.01101e+02 -9.48179e+01 1.99553e-04 DD step 198429999 load imb.: force 22.7% Step Time Lambda 198430000 3968600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21863e+03 1.18846e+04 2.31532e+01 8.93111e+01 -8.93323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44693e+04 -1.50497e+04 -1.23636e+05 3.08946e+04 -9.27411e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 -7.33092e+00 2.03833e-04 DD step 198434999 load imb.: force 23.2% Step Time Lambda 198435000 3968700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82472e+03 1.19034e+04 2.14221e+01 5.13797e+01 -8.94587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34796e+04 -1.50285e+04 -1.23166e+05 3.07541e+04 -9.24117e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 -2.50052e+01 1.97937e-04 DD step 198439999 load imb.: force 20.2% Step Time Lambda 198440000 3968800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03008e+03 1.16811e+04 1.82100e+01 3.14005e+01 -8.93760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36586e+04 -1.48301e+04 -1.23104e+05 3.09132e+04 -9.21907e+04 Temperature Pressure (bar) Constr. rmsd 3.02767e+02 2.44631e+01 1.94642e-04 DD step 198444999 load imb.: force 19.3% Step Time Lambda 198445000 3968900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01273e+03 1.19412e+04 9.73140e+00 8.49818e+01 -8.95804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44136e+04 -1.51328e+04 -1.24078e+05 3.06855e+04 -9.33927e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -3.41029e+01 1.85875e-04 DD step 198449999 load imb.: force 21.9% Step Time Lambda 198450000 3969000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99736e+03 1.17157e+04 2.06370e+01 5.90984e+01 -8.95159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38662e+04 -1.49319e+04 -1.23521e+05 3.06447e+04 -9.28766e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -4.20156e+01 2.02156e-04 DD step 198454999 load imb.: force 22.9% Step Time Lambda 198455000 3969100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79352e+03 1.17997e+04 1.27499e+01 6.37333e+01 -8.91149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43635e+04 -1.50376e+04 -1.23846e+05 3.06046e+04 -9.32417e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 2.79064e+01 1.96849e-04 DD step 198459999 load imb.: force 21.1% Step Time Lambda 198460000 3969200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89680e+03 1.20386e+04 2.98360e+01 5.11899e+01 -8.92265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.49512e+04 -1.23366e+05 3.06646e+04 -9.27017e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 9.63657e+00 1.90557e-04 DD step 198464999 load imb.: force 21.8% Step Time Lambda 198465000 3969300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14080e+03 1.17087e+04 1.59797e+01 5.20228e+01 -8.93379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33097e+04 -1.48444e+04 -1.22575e+05 3.07212e+04 -9.18534e+04 Temperature Pressure (bar) Constr. rmsd 3.00887e+02 2.94372e+01 1.87448e-04 DD step 198469999 load imb.: force 23.0% Step Time Lambda 198470000 3969400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98157e+03 1.16700e+04 1.11842e+01 4.81089e+01 -8.90752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36671e+04 -1.49563e+04 -1.22988e+05 3.10072e+04 -9.19805e+04 Temperature Pressure (bar) Constr. rmsd 3.03688e+02 5.45552e+01 1.92133e-04 DD step 198474999 load imb.: force 19.7% Step Time Lambda 198475000 3969500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23229e+03 1.17509e+04 3.21841e+01 4.18415e+01 -8.97430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36813e+04 -1.49819e+04 -1.23349e+05 3.04880e+04 -9.28610e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 8.96226e+01 1.97119e-04 DD step 198479999 load imb.: force 23.2% Step Time Lambda 198480000 3969600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11364e+03 1.18953e+04 1.54284e+01 6.63490e+01 -8.95536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37116e+04 -1.50679e+04 -1.23242e+05 3.00870e+04 -9.31554e+04 Temperature Pressure (bar) Constr. rmsd 2.94675e+02 -1.64386e+02 2.00620e-04 DD step 198484999 load imb.: force 25.9% Step Time Lambda 198485000 3969700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14123e+03 1.19333e+04 1.63511e+01 5.14302e+01 -8.98400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41082e+04 -1.51287e+04 -1.23935e+05 3.07568e+04 -9.31778e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 -6.38367e+00 2.08018e-04 DD step 198489999 load imb.: force 21.3% Step Time Lambda 198490000 3969800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23870e+03 1.21007e+04 2.09645e+01 5.63563e+01 -8.93409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.51673e+04 -1.22967e+05 3.07930e+04 -9.21739e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 -3.34613e+01 1.97274e-04 Writing checkpoint, step 198494410 at Wed Apr 8 06:37:38 2015 DD step 198494999 load imb.: force 22.0% Step Time Lambda 198495000 3969900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09873e+03 1.18290e+04 3.74803e+00 5.00037e+01 -8.97535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38208e+04 -1.50524e+04 -1.23645e+05 3.08552e+04 -9.27899e+04 Temperature Pressure (bar) Constr. rmsd 3.02199e+02 5.27438e+01 2.00886e-04 DD step 198499999 load imb.: force 21.1% Step Time Lambda 198500000 3970000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01223e+03 1.16303e+04 2.09172e+01 6.21884e+01 -8.93158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33750e+04 -1.49573e+04 -1.22922e+05 3.02294e+04 -9.26930e+04 Temperature Pressure (bar) Constr. rmsd 2.96070e+02 5.42527e+01 2.03683e-04 DD step 198504999 load imb.: force 22.5% Step Time Lambda 198505000 3970100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96338e+03 1.20354e+04 3.59137e+01 6.83004e+01 -8.90833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39472e+04 -1.50797e+04 -1.23007e+05 3.10534e+04 -9.19538e+04 Temperature Pressure (bar) Constr. rmsd 3.04140e+02 -3.35479e+01 1.93650e-04 DD step 198509999 load imb.: force 22.3% Step Time Lambda 198510000 3970200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10910e+03 1.20000e+04 1.74440e+01 5.13018e+01 -8.92666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41660e+04 -1.51186e+04 -1.23373e+05 3.05903e+04 -9.27830e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 8.16899e+01 2.00782e-04 DD step 198514999 load imb.: force 24.4% Step Time Lambda 198515000 3970300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21039e+03 1.18804e+04 1.55625e+01 8.30970e+01 -8.94772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37201e+04 -1.50695e+04 -1.23077e+05 3.10968e+04 -9.19805e+04 Temperature Pressure (bar) Constr. rmsd 3.04566e+02 4.41175e+01 1.96181e-04 DD step 198519999 load imb.: force 23.7% Step Time Lambda 198520000 3970400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38844e+03 1.19381e+04 1.60685e+01 5.28266e+01 -8.96570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45547e+04 -1.53005e+04 -1.24117e+05 3.06625e+04 -9.34542e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 -7.50380e+01 1.94517e-04 DD step 198524999 load imb.: force 19.7% Step Time Lambda 198525000 3970500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21510e+03 1.19939e+04 2.74820e+01 4.69739e+01 -8.93499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42690e+04 -1.50935e+04 -1.23429e+05 3.05349e+04 -9.28941e+04 Temperature Pressure (bar) Constr. rmsd 2.99062e+02 6.01667e+01 1.93096e-04 DD step 198529999 load imb.: force 20.2% Step Time Lambda 198530000 3970600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15511e+03 1.18520e+04 1.88423e+01 5.93512e+01 -8.93413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38059e+04 -1.49996e+04 -1.23062e+05 3.09882e+04 -9.20733e+04 Temperature Pressure (bar) Constr. rmsd 3.03502e+02 3.89201e+01 1.93470e-04 DD step 198534999 load imb.: force 22.0% Step Time Lambda 198535000 3970700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05888e+03 1.17848e+04 1.67166e+01 8.48358e+01 -8.91377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42774e+04 -1.49350e+04 -1.23405e+05 3.09202e+04 -9.24847e+04 Temperature Pressure (bar) Constr. rmsd 3.02836e+02 1.50180e+02 2.02597e-04 DD step 198539999 load imb.: force 24.0% Step Time Lambda 198540000 3970800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16035e+03 1.18821e+04 1.58494e+01 7.17348e+01 -8.95796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39519e+04 -1.51388e+04 -1.23540e+05 3.05418e+04 -9.29985e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 5.54202e+01 1.89499e-04 DD step 198544999 load imb.: force 20.5% Step Time Lambda 198545000 3970900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95272e+03 1.16374e+04 1.65102e+01 8.49315e+01 -8.96567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35623e+04 -1.49022e+04 -1.23430e+05 3.09793e+04 -9.24503e+04 Temperature Pressure (bar) Constr. rmsd 3.03414e+02 -2.27306e+01 2.09924e-04 DD step 198549999 load imb.: force 24.2% Step Time Lambda 198550000 3971000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93859e+03 1.19195e+04 2.33071e+01 4.12480e+01 -8.89701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40473e+04 -1.50315e+04 -1.23126e+05 3.05456e+04 -9.25807e+04 Temperature Pressure (bar) Constr. rmsd 2.99167e+02 4.25652e+00 1.90423e-04 DD step 198554999 load imb.: force 21.9% Step Time Lambda 198555000 3971100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99993e+03 1.18282e+04 4.20227e+01 7.72864e+01 -8.93931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40213e+04 -1.49278e+04 -1.23395e+05 3.05462e+04 -9.28485e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 -1.99580e+01 1.97337e-04 DD step 198559999 load imb.: force 19.8% Step Time Lambda 198560000 3971200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09024e+03 1.17297e+04 1.85419e+01 7.41426e+01 -8.94036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35664e+04 -1.50449e+04 -1.23102e+05 3.04735e+04 -9.26288e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 -8.77282e+00 1.90253e-04 DD step 198564999 load imb.: force 19.6% Step Time Lambda 198565000 3971300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11767e+03 1.17697e+04 2.39426e+01 4.16830e+01 -8.95465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35351e+04 -1.49604e+04 -1.23089e+05 3.08517e+04 -9.22372e+04 Temperature Pressure (bar) Constr. rmsd 3.02165e+02 -1.30735e+02 1.95223e-04 DD step 198569999 load imb.: force 23.6% Step Time Lambda 198570000 3971400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09829e+03 1.18924e+04 9.11712e+00 6.63353e+01 -8.92282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41298e+04 -1.50328e+04 -1.23325e+05 3.09289e+04 -9.23956e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 -5.87818e+01 2.05427e-04 DD step 198574999 load imb.: force 21.1% Step Time Lambda 198575000 3971500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05713e+03 1.19715e+04 2.03329e+01 5.58079e+01 -8.92426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43966e+04 -1.51807e+04 -1.23715e+05 3.03514e+04 -9.33638e+04 Temperature Pressure (bar) Constr. rmsd 2.97265e+02 1.75735e+01 1.93951e-04 DD step 198579999 load imb.: force 22.0% Step Time Lambda 198580000 3971600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10538e+03 1.19110e+04 1.16590e+01 8.93704e+01 -8.96952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42648e+04 -1.50327e+04 -1.23875e+05 3.08627e+04 -9.30126e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 -9.16086e+01 2.00565e-04 DD step 198584999 load imb.: force 21.6% Step Time Lambda 198585000 3971700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29196e+03 1.18946e+04 1.88205e+01 5.31562e+01 -8.97203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42305e+04 -1.51009e+04 -1.23793e+05 3.09776e+04 -9.28155e+04 Temperature Pressure (bar) Constr. rmsd 3.03398e+02 4.80179e+01 2.09387e-04 DD step 198589999 load imb.: force 19.9% Step Time Lambda 198590000 3971800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90983e+03 1.18932e+04 1.15225e+01 5.73965e+01 -8.90011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36661e+04 -1.50106e+04 -1.22806e+05 3.06703e+04 -9.21356e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 6.79749e+01 1.96446e-04 DD step 198594999 load imb.: force 20.4% Step Time Lambda 198595000 3971900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99446e+03 1.17464e+04 1.36682e+01 6.41193e+01 -8.92661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32293e+04 -1.48900e+04 -1.22567e+05 3.06156e+04 -9.19512e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 3.20048e+01 2.05065e-04 DD step 198599999 load imb.: force 21.0% Step Time Lambda 198600000 3972000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00666e+03 1.19024e+04 2.28371e+01 6.13220e+01 -8.91691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38394e+04 -1.49769e+04 -1.22992e+05 3.10947e+04 -9.18975e+04 Temperature Pressure (bar) Constr. rmsd 3.04545e+02 6.37090e+01 1.94291e-04 DD step 198604999 load imb.: force 19.9% Step Time Lambda 198605000 3972100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22245e+03 1.17979e+04 1.64707e+01 5.32503e+01 -8.94845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45062e+04 -1.51043e+04 -1.24005e+05 3.03131e+04 -9.36919e+04 Temperature Pressure (bar) Constr. rmsd 2.96890e+02 -1.08330e+01 1.89285e-04 DD step 198609999 load imb.: force 21.9% Step Time Lambda 198610000 3972200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05584e+03 1.17708e+04 2.86660e+01 5.86031e+01 -8.94067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41014e+04 -1.49511e+04 -1.23545e+05 3.08521e+04 -9.26933e+04 Temperature Pressure (bar) Constr. rmsd 3.02169e+02 7.79235e+00 1.92707e-04 DD step 198614999 load imb.: force 22.9% Step Time Lambda 198615000 3972300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13264e+03 1.19097e+04 9.70224e+00 4.60384e+01 -8.98655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39791e+04 -1.49565e+04 -1.23703e+05 3.09196e+04 -9.27834e+04 Temperature Pressure (bar) Constr. rmsd 3.02830e+02 1.63527e+02 1.97659e-04 DD step 198619999 load imb.: force 22.4% Step Time Lambda 198620000 3972400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07112e+03 1.20335e+04 2.59910e+01 4.85757e+01 -8.97688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38887e+04 -1.51800e+04 -1.23658e+05 3.10425e+04 -9.26157e+04 Temperature Pressure (bar) Constr. rmsd 3.04034e+02 1.47377e+01 1.96711e-04 DD step 198624999 load imb.: force 21.1% Step Time Lambda 198625000 3972500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02767e+03 1.19030e+04 1.68479e+01 5.08422e+01 -8.90803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32593e+04 -1.48184e+04 -1.22160e+05 3.03693e+04 -9.17904e+04 Temperature Pressure (bar) Constr. rmsd 2.97440e+02 3.65260e+01 1.91135e-04 DD step 198629999 load imb.: force 23.4% Step Time Lambda 198630000 3972600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91636e+03 1.18734e+04 3.57362e+01 5.09468e+01 -8.89038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46560e+04 -1.49401e+04 -1.23623e+05 3.07841e+04 -9.28392e+04 Temperature Pressure (bar) Constr. rmsd 3.01503e+02 7.57838e+01 1.97591e-04 DD step 198634999 load imb.: force 19.7% Step Time Lambda 198635000 3972700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04584e+03 1.20053e+04 2.41297e+01 6.60781e+01 -8.96844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41201e+04 -1.51721e+04 -1.23835e+05 3.11514e+04 -9.26838e+04 Temperature Pressure (bar) Constr. rmsd 3.05100e+02 -3.61615e+01 2.01446e-04 DD step 198639999 load imb.: force 23.8% Step Time Lambda 198640000 3972800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98477e+03 1.18656e+04 2.47176e+01 5.18897e+01 -8.92101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41913e+04 -1.49525e+04 -1.23427e+05 3.07057e+04 -9.27211e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 7.36997e+01 2.04205e-04 DD step 198644999 load imb.: force 19.2% Step Time Lambda 198645000 3972900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90858e+03 1.18034e+04 1.06957e+01 6.70390e+01 -8.93205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46219e+04 -1.48962e+04 -1.24049e+05 3.04972e+04 -9.35516e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 1.65199e+02 1.99048e-04 DD step 198649999 load imb.: force 22.8% Step Time Lambda 198650000 3973000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83186e+03 1.17947e+04 2.38755e+01 5.34199e+01 -8.88225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37660e+04 -1.49544e+04 -1.22839e+05 3.04521e+04 -9.23869e+04 Temperature Pressure (bar) Constr. rmsd 2.98251e+02 1.44729e+01 1.92392e-04 DD step 198654999 load imb.: force 20.8% Step Time Lambda 198655000 3973100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20327e+03 1.20262e+04 1.69627e+01 7.31601e+01 -8.92551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42974e+04 -1.51524e+04 -1.23385e+05 3.12298e+04 -9.21556e+04 Temperature Pressure (bar) Constr. rmsd 3.05868e+02 2.90172e+00 2.06210e-04 DD step 198659999 load imb.: force 21.0% Step Time Lambda 198660000 3973200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93227e+03 1.19533e+04 3.78618e+01 7.01661e+01 -8.89493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38302e+04 -1.50428e+04 -1.22829e+05 3.07060e+04 -9.21227e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 3.62500e+01 2.06925e-04 DD step 198664999 load imb.: force 20.7% Step Time Lambda 198665000 3973300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12289e+03 1.18979e+04 2.74637e+01 5.36668e+01 -8.87782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44609e+04 -1.50260e+04 -1.23163e+05 3.03814e+04 -9.27818e+04 Temperature Pressure (bar) Constr. rmsd 2.97559e+02 9.36494e+01 1.96180e-04 DD step 198669999 load imb.: force 21.7% Step Time Lambda 198670000 3973400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16467e+03 1.18202e+04 1.98272e+01 6.02677e+01 -8.93754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39230e+04 -1.50425e+04 -1.23276e+05 3.06610e+04 -9.26149e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 -3.04898e+00 1.89532e-04 DD step 198674999 load imb.: force 22.0% Step Time Lambda 198675000 3973500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91079e+03 1.17678e+04 2.46033e+01 5.07653e+01 -8.86816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40378e+04 -1.48362e+04 -1.22802e+05 3.06328e+04 -9.21688e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 2.50364e+01 1.96009e-04 DD step 198679999 load imb.: force 20.9% Step Time Lambda 198680000 3973600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08097e+03 1.18882e+04 2.00659e+01 7.65396e+01 -8.91259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41473e+04 -1.49537e+04 -1.23161e+05 3.06084e+04 -9.25527e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 -3.19101e+01 1.91994e-04 DD step 198684999 load imb.: force 23.3% Step Time Lambda 198685000 3973700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11866e+03 1.21002e+04 2.76811e+01 4.33213e+01 -9.01112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40059e+04 -1.52086e+04 -1.24036e+05 3.05755e+04 -9.34605e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 -5.30978e+01 2.07577e-04 DD step 198689999 load imb.: force 22.6% Step Time Lambda 198690000 3973800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97675e+03 1.20250e+04 1.97171e+01 4.28720e+01 -8.90196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47420e+04 -1.50459e+04 -1.23743e+05 3.09912e+04 -9.27520e+04 Temperature Pressure (bar) Constr. rmsd 3.03531e+02 9.46788e+00 2.11836e-04 DD step 198694999 load imb.: force 21.8% Step Time Lambda 198695000 3973900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05947e+03 1.17634e+04 9.36011e+00 8.58859e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39155e+04 -1.48300e+04 -1.22977e+05 3.06312e+04 -9.23457e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 -3.65606e+01 1.92995e-04 DD step 198699999 load imb.: force 20.2% Step Time Lambda 198700000 3974000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06075e+03 1.22304e+04 2.10779e+01 7.75488e+01 -8.91295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42426e+04 -1.51383e+04 -1.23121e+05 3.05348e+04 -9.25859e+04 Temperature Pressure (bar) Constr. rmsd 2.99061e+02 1.31691e+01 1.93770e-04 DD step 198704999 load imb.: force 22.8% Step Time Lambda 198705000 3974100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08683e+03 1.19254e+04 1.49548e+01 4.35395e+01 -8.88841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41633e+04 -1.50962e+04 -1.23073e+05 3.05686e+04 -9.25042e+04 Temperature Pressure (bar) Constr. rmsd 2.99392e+02 -6.83557e+01 2.00841e-04 DD step 198709999 load imb.: force 21.0% Step Time Lambda 198710000 3974200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17558e+03 1.21447e+04 2.38319e+01 6.15038e+01 -8.93394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43401e+04 -1.50674e+04 -1.23341e+05 3.01486e+04 -9.31927e+04 Temperature Pressure (bar) Constr. rmsd 2.95279e+02 3.28654e-01 1.93055e-04 DD step 198714999 load imb.: force 25.2% Step Time Lambda 198715000 3974300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35929e+03 1.19459e+04 2.19765e+01 7.11904e+01 -8.97831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44252e+04 -1.52025e+04 -1.24012e+05 3.00923e+04 -9.39201e+04 Temperature Pressure (bar) Constr. rmsd 2.94727e+02 4.79696e+01 1.94390e-04 DD step 198719999 load imb.: force 20.0% Step Time Lambda 198720000 3974400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02909e+03 1.18315e+04 2.70735e+01 7.00022e+01 -8.95144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36038e+04 -1.49732e+04 -1.23134e+05 3.12425e+04 -9.18913e+04 Temperature Pressure (bar) Constr. rmsd 3.05992e+02 1.52368e+01 1.90088e-04 DD step 198724999 load imb.: force 22.7% Step Time Lambda 198725000 3974500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07641e+03 1.18525e+04 1.05235e+01 6.83883e+01 -8.93985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42368e+04 -1.50976e+04 -1.23725e+05 3.02216e+04 -9.35035e+04 Temperature Pressure (bar) Constr. rmsd 2.95994e+02 1.93497e+00 1.91117e-04 DD step 198729999 load imb.: force 22.7% Step Time Lambda 198730000 3974600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11576e+03 1.17440e+04 1.90509e+01 5.41074e+01 -8.97197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35977e+04 -1.50130e+04 -1.23398e+05 3.08895e+04 -9.25080e+04 Temperature Pressure (bar) Constr. rmsd 3.02535e+02 -1.33612e+01 2.02189e-04 DD step 198734999 load imb.: force 20.9% Step Time Lambda 198735000 3974700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09358e+03 1.20545e+04 2.27359e+01 5.54630e+01 -8.95209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43799e+04 -1.51564e+04 -1.23831e+05 3.04822e+04 -9.33486e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 5.55008e+01 1.93263e-04 DD step 198739999 load imb.: force 24.2% Step Time Lambda 198740000 3974800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99216e+03 1.17766e+04 1.93345e+01 6.33341e+01 -8.90078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41332e+04 -1.50468e+04 -1.23336e+05 3.09506e+04 -9.23859e+04 Temperature Pressure (bar) Constr. rmsd 3.03134e+02 5.73994e+01 1.97326e-04 DD step 198744999 load imb.: force 25.5% Step Time Lambda 198745000 3974900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13668e+03 1.17957e+04 1.72459e+01 5.74782e+01 -8.92799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38577e+04 -1.51814e+04 -1.23312e+05 3.02682e+04 -9.30438e+04 Temperature Pressure (bar) Constr. rmsd 2.96451e+02 -2.62114e+01 1.96165e-04 DD step 198749999 load imb.: force 23.2% Step Time Lambda 198750000 3975000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88710e+03 1.18959e+04 2.50990e+01 6.17381e+01 -8.94202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40315e+04 -1.49528e+04 -1.23535e+05 3.06382e+04 -9.28964e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 -3.93782e+01 2.02786e-04 DD step 198754999 load imb.: force 23.3% Step Time Lambda 198755000 3975100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16291e+03 1.19576e+04 2.43488e+01 6.86332e+01 -8.97406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36467e+04 -1.50414e+04 -1.23215e+05 3.11677e+04 -9.20474e+04 Temperature Pressure (bar) Constr. rmsd 3.05260e+02 -1.69294e+00 2.06255e-04 DD step 198759999 load imb.: force 24.8% Step Time Lambda 198760000 3975200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11487e+03 1.21227e+04 1.86239e+01 5.07800e+01 -8.88439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43841e+04 -1.52214e+04 -1.23142e+05 3.07698e+04 -9.23726e+04 Temperature Pressure (bar) Constr. rmsd 3.01363e+02 1.03240e+01 2.04229e-04 DD step 198764999 load imb.: force 20.9% Step Time Lambda 198765000 3975300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07007e+03 1.19883e+04 1.27002e+01 5.89246e+01 -8.91151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41956e+04 -1.49990e+04 -1.23180e+05 3.06766e+04 -9.25031e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 3.11135e+01 1.98784e-04 DD step 198769999 load imb.: force 20.3% Step Time Lambda 198770000 3975400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11379e+03 1.18248e+04 1.39626e+01 5.95752e+01 -8.90627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44580e+04 -1.50414e+04 -1.23550e+05 3.02548e+04 -9.32953e+04 Temperature Pressure (bar) Constr. rmsd 2.96319e+02 6.34985e+01 1.98822e-04 DD step 198774999 load imb.: force 19.8% Step Time Lambda 198775000 3975500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02257e+03 1.17881e+04 2.11777e+01 6.85007e+01 -8.96471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32967e+04 -1.48756e+04 -1.22919e+05 3.00605e+04 -9.28586e+04 Temperature Pressure (bar) Constr. rmsd 2.94415e+02 3.04385e+01 1.88024e-04 DD step 198779999 load imb.: force 21.2% Step Time Lambda 198780000 3975600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04993e+03 1.20356e+04 1.85744e+01 5.84588e+01 -8.93118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41593e+04 -1.51659e+04 -1.23475e+05 3.06589e+04 -9.28156e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 3.01333e+01 1.84804e-04 DD step 198784999 load imb.: force 20.0% Step Time Lambda 198785000 3975700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04323e+03 1.20863e+04 3.23516e+01 7.37964e+01 -8.90985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41677e+04 -1.50693e+04 -1.23100e+05 3.09488e+04 -9.21510e+04 Temperature Pressure (bar) Constr. rmsd 3.03116e+02 -7.52028e+01 1.96691e-04 DD step 198789999 load imb.: force 20.1% Step Time Lambda 198790000 3975800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08837e+03 1.17059e+04 1.58190e+01 7.58629e+01 -8.90567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41367e+04 -1.50311e+04 -1.23338e+05 3.06923e+04 -9.26462e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 1.04462e+01 2.01955e-04 DD step 198794999 load imb.: force 20.8% Step Time Lambda 198795000 3975900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05065e+03 1.17201e+04 2.61306e+01 5.92456e+01 -8.92527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42949e+04 -1.50164e+04 -1.23708e+05 3.07585e+04 -9.29493e+04 Temperature Pressure (bar) Constr. rmsd 3.01252e+02 -6.36530e+00 2.02660e-04 DD step 198799999 load imb.: force 21.0% Step Time Lambda 198800000 3976000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06906e+03 1.17082e+04 2.44911e+01 5.29016e+01 -8.97168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27961e+04 -1.48956e+04 -1.22554e+05 3.08238e+04 -9.17300e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 1.64393e+01 2.04739e-04 DD step 198804999 load imb.: force 23.0% Step Time Lambda 198805000 3976100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95462e+03 1.20681e+04 1.66677e+01 7.23127e+01 -8.93535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41136e+04 -1.50791e+04 -1.23434e+05 3.02391e+04 -9.31953e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 -7.28179e-01 1.88475e-04 DD step 198809999 load imb.: force 24.5% Step Time Lambda 198810000 3976200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02862e+03 1.17112e+04 1.80808e+01 7.18353e+01 -8.91727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35957e+04 -1.48458e+04 -1.22784e+05 3.08462e+04 -9.19383e+04 Temperature Pressure (bar) Constr. rmsd 3.02111e+02 3.60968e+01 1.90230e-04 DD step 198814999 load imb.: force 25.6% Step Time Lambda 198815000 3976300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01139e+03 1.16575e+04 1.99081e+01 4.51368e+01 -8.95538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35500e+04 -1.49590e+04 -1.23329e+05 3.02316e+04 -9.30974e+04 Temperature Pressure (bar) Constr. rmsd 2.96091e+02 4.79750e+01 2.05921e-04 DD step 198819999 load imb.: force 19.1% Step Time Lambda 198820000 3976400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06598e+03 1.19919e+04 2.75851e+01 7.88862e+01 -8.91523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38810e+04 -1.51552e+04 -1.23024e+05 3.04280e+04 -9.25961e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 -1.46775e+01 1.86735e-04 DD step 198824999 load imb.: force 23.6% Step Time Lambda 198825000 3976500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03329e+03 1.18218e+04 1.38246e+01 4.90248e+01 -8.90477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.49920e+04 -1.23090e+05 3.08733e+04 -9.22167e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 -3.86271e+01 1.99009e-04 DD step 198829999 load imb.: force 24.3% Step Time Lambda 198830000 3976600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78266e+03 1.19063e+04 1.97465e+01 6.36638e+01 -8.90946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42198e+04 -1.50266e+04 -1.23569e+05 3.04787e+04 -9.30899e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 1.53824e+01 1.97627e-04 DD step 198834999 load imb.: force 22.6% Step Time Lambda 198835000 3976700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15776e+03 1.18435e+04 2.61088e+01 5.92115e+01 -8.98590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38066e+04 -1.50838e+04 -1.23663e+05 3.05924e+04 -9.30706e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 -6.77235e+01 1.95654e-04 DD step 198839999 load imb.: force 19.3% Step Time Lambda 198840000 3976800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13477e+03 1.17754e+04 2.58557e+01 5.86984e+01 -8.93393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39802e+04 -1.48673e+04 -1.23192e+05 3.06439e+04 -9.25481e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 3.98662e+00 2.15422e-04 DD step 198844999 load imb.: force 23.9% Step Time Lambda 198845000 3976900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89524e+03 1.17821e+04 1.84204e+01 4.66715e+01 -8.93751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40915e+04 -1.49103e+04 -1.23634e+05 3.08229e+04 -9.28116e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 3.22912e+01 2.02059e-04 DD step 198849999 load imb.: force 21.3% Step Time Lambda 198850000 3977000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17478e+03 1.19076e+04 2.56485e+01 5.52304e+01 -8.91341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44456e+04 -1.51075e+04 -1.23524e+05 3.08967e+04 -9.26273e+04 Temperature Pressure (bar) Constr. rmsd 3.02605e+02 1.26308e+02 2.02500e-04 DD step 198854999 load imb.: force 23.0% Step Time Lambda 198855000 3977100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91296e+03 1.19049e+04 1.33769e+01 6.36333e+01 -8.90418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40936e+04 -1.50471e+04 -1.23288e+05 3.05404e+04 -9.27472e+04 Temperature Pressure (bar) Constr. rmsd 2.99116e+02 -2.92781e+01 1.97878e-04 DD step 198859999 load imb.: force 19.5% Step Time Lambda 198860000 3977200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32324e+03 1.17815e+04 2.09227e+01 5.96851e+01 -8.95149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33051e+04 -1.50145e+04 -1.22649e+05 3.04228e+04 -9.22263e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 7.14631e+01 1.97218e-04 DD step 198864999 load imb.: force 22.0% Step Time Lambda 198865000 3977300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07247e+03 1.20369e+04 1.63667e+01 7.67135e+01 -8.99017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42842e+04 -1.52405e+04 -1.24224e+05 3.07545e+04 -9.34695e+04 Temperature Pressure (bar) Constr. rmsd 3.01213e+02 1.94274e+01 2.00154e-04 DD step 198869999 load imb.: force 19.8% Step Time Lambda 198870000 3977400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13326e+03 1.17283e+04 1.70390e+01 6.42911e+01 -8.96728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37508e+04 -1.50009e+04 -1.23482e+05 3.09131e+04 -9.25685e+04 Temperature Pressure (bar) Constr. rmsd 3.02766e+02 -4.45264e+01 2.00798e-04 DD step 198874999 load imb.: force 22.2% Step Time Lambda 198875000 3977500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12543e+03 1.17178e+04 1.26394e+01 5.60535e+01 -8.92175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39869e+04 -1.49100e+04 -1.23203e+05 3.09299e+04 -9.22727e+04 Temperature Pressure (bar) Constr. rmsd 3.02931e+02 2.31625e+01 1.99241e-04 DD step 198879999 load imb.: force 18.6% Step Time Lambda 198880000 3977600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90340e+03 1.17925e+04 1.26636e+01 7.51065e+01 -8.94637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.49450e+04 -1.23636e+05 3.06281e+04 -9.30083e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 9.52659e+00 1.98363e-04 DD step 198884999 load imb.: force 21.7% Step Time Lambda 198885000 3977700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98679e+03 1.19781e+04 1.59590e+01 7.04546e+01 -8.87149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.48831e+04 -1.22963e+05 3.04448e+04 -9.25184e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 -1.94598e+01 1.97823e-04 DD step 198889999 load imb.: force 25.1% Step Time Lambda 198890000 3977800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09473e+03 1.17099e+04 1.79630e+01 6.42216e+01 -8.91092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45684e+04 -1.50243e+04 -1.23815e+05 3.09927e+04 -9.28224e+04 Temperature Pressure (bar) Constr. rmsd 3.03546e+02 8.95565e+01 1.99021e-04 DD step 198894999 load imb.: force 22.1% Step Time Lambda 198895000 3977900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93263e+03 1.20045e+04 1.85229e+01 6.34139e+01 -8.96601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42460e+04 -1.50439e+04 -1.23931e+05 3.03823e+04 -9.35487e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 7.61127e+01 1.99746e-04 DD step 198899999 load imb.: force 21.7% Step Time Lambda 198900000 3978000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22429e+03 1.20126e+04 1.18990e+01 8.00978e+01 -8.90019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48272e+04 -1.52739e+04 -1.23774e+05 3.06433e+04 -9.31310e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 1.30094e+02 2.09820e-04 DD step 198904999 load imb.: force 20.9% Step Time Lambda 198905000 3978100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21687e+03 1.17426e+04 9.55135e+00 5.86547e+01 -8.97121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40983e+04 -1.51046e+04 -1.23887e+05 3.10227e+04 -9.28646e+04 Temperature Pressure (bar) Constr. rmsd 3.03839e+02 6.10830e+01 1.94473e-04 DD step 198909999 load imb.: force 20.3% Step Time Lambda 198910000 3978200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03823e+03 1.17137e+04 1.32641e+01 5.71107e+01 -8.90928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33589e+04 -1.49327e+04 -1.22562e+05 3.05701e+04 -9.19920e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 -4.41898e+01 1.97736e-04 DD step 198914999 load imb.: force 21.4% Step Time Lambda 198915000 3978300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11376e+03 1.19491e+04 1.32906e+01 7.09204e+01 -8.98382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39009e+04 -1.51174e+04 -1.23709e+05 3.04126e+04 -9.32969e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 4.83788e+01 1.95091e-04 DD step 198919999 load imb.: force 21.8% Step Time Lambda 198920000 3978400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06976e+03 1.20941e+04 1.41455e+01 5.05830e+01 -8.95402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47089e+04 -1.51251e+04 -1.24146e+05 3.04071e+04 -9.37385e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 2.99228e+01 1.96507e-04 DD step 198924999 load imb.: force 20.2% Step Time Lambda 198925000 3978500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21211e+03 1.20413e+04 1.01262e+01 6.16949e+01 -8.99576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41295e+04 -1.50619e+04 -1.23824e+05 2.99822e+04 -9.38416e+04 Temperature Pressure (bar) Constr. rmsd 2.93649e+02 -1.81167e+02 1.90266e-04 DD step 198929999 load imb.: force 22.4% Step Time Lambda 198930000 3978600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09416e+03 1.19630e+04 1.66490e+01 5.72407e+01 -8.90429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40919e+04 -1.50072e+04 -1.23011e+05 3.07402e+04 -9.22708e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 2.17251e+01 1.98873e-04 DD step 198934999 load imb.: force 21.7% Step Time Lambda 198935000 3978700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09337e+03 1.16940e+04 1.42369e+01 6.62262e+01 -8.94933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31945e+04 -1.49355e+04 -1.22755e+05 3.08615e+04 -9.18939e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -2.69818e+00 2.01171e-04 DD step 198939999 load imb.: force 23.1% Step Time Lambda 198940000 3978800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18753e+03 1.19453e+04 1.68746e+01 6.44071e+01 -8.92940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.51139e+04 -1.23557e+05 3.10375e+04 -9.25197e+04 Temperature Pressure (bar) Constr. rmsd 3.03985e+02 -1.20064e+01 1.98518e-04 DD step 198944999 load imb.: force 22.9% Step Time Lambda 198945000 3978900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94694e+03 1.17671e+04 2.06391e+01 5.13339e+01 -8.96272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39782e+04 -1.47929e+04 -1.23612e+05 3.07893e+04 -9.28229e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 -3.51818e+01 1.98724e-04 DD step 198949999 load imb.: force 22.8% Step Time Lambda 198950000 3979000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93046e+03 1.18073e+04 2.27910e+01 3.98579e+01 -8.94442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37144e+04 -1.49512e+04 -1.23309e+05 3.06580e+04 -9.26513e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 9.77065e+00 1.98436e-04 Writing checkpoint, step 198952045 at Wed Apr 8 06:52:38 2015 DD step 198954999 load imb.: force 22.0% Step Time Lambda 198955000 3979100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04915e+03 1.18527e+04 2.13966e+01 5.46720e+01 -8.94308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39918e+04 -1.50600e+04 -1.23505e+05 3.04384e+04 -9.30663e+04 Temperature Pressure (bar) Constr. rmsd 2.98117e+02 -6.38444e+01 1.93099e-04 DD step 198959999 load imb.: force 20.0% Step Time Lambda 198960000 3979200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86813e+03 1.16861e+04 5.34277e+00 6.48172e+01 -8.89551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36324e+04 -1.50279e+04 -1.22991e+05 3.11713e+04 -9.18197e+04 Temperature Pressure (bar) Constr. rmsd 3.05295e+02 -5.08435e+01 1.98612e-04 DD step 198964999 load imb.: force 21.7% Step Time Lambda 198965000 3979300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03859e+03 1.19580e+04 1.80991e+01 5.07669e+01 -8.95995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42378e+04 -1.51540e+04 -1.23926e+05 3.09640e+04 -9.29618e+04 Temperature Pressure (bar) Constr. rmsd 3.03265e+02 3.04534e+01 2.03146e-04 DD step 198969999 load imb.: force 22.0% Step Time Lambda 198970000 3979400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06563e+03 1.16875e+04 1.42414e+01 7.33618e+01 -8.96018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.48991e+04 -1.23685e+05 3.08072e+04 -9.28782e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 1.05864e+02 1.83955e-04 DD step 198974999 load imb.: force 23.3% Step Time Lambda 198975000 3979500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89583e+03 1.18218e+04 1.39941e+01 5.21237e+01 -8.91222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39192e+04 -1.49350e+04 -1.23193e+05 3.08549e+04 -9.23376e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 -1.36803e-01 1.95912e-04 DD step 198979999 load imb.: force 19.1% Step Time Lambda 198980000 3979600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03714e+03 1.19938e+04 1.64637e+01 7.65561e+01 -8.95145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37981e+04 -1.50307e+04 -1.23219e+05 3.07807e+04 -9.24386e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 -7.72864e+01 1.93236e-04 DD step 198984999 load imb.: force 19.0% Step Time Lambda 198985000 3979700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19624e+03 1.17020e+04 5.12484e+00 4.54754e+01 -8.93017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31634e+04 -1.49837e+04 -1.22500e+05 3.09547e+04 -9.15453e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 -3.52224e+01 1.99152e-04 DD step 198989999 load imb.: force 22.2% Step Time Lambda 198990000 3979800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76757e+03 1.20503e+04 1.73916e+01 6.40170e+01 -8.92938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38924e+04 -1.50882e+04 -1.23375e+05 3.06007e+04 -9.27745e+04 Temperature Pressure (bar) Constr. rmsd 2.99706e+02 -1.03599e+02 2.02748e-04 DD step 198994999 load imb.: force 22.6% Step Time Lambda 198995000 3979900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01615e+03 1.21943e+04 1.27060e+01 6.75278e+01 -8.95501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42853e+04 -1.50264e+04 -1.23571e+05 3.06597e+04 -9.29115e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -1.16539e+01 2.01183e-04 DD step 198999999 load imb.: force 21.7% Step Time Lambda 199000000 3980000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04678e+03 1.16088e+04 1.04514e+01 5.98565e+01 -8.90378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29626e+04 -1.48186e+04 -1.22093e+05 3.10246e+04 -9.10685e+04 Temperature Pressure (bar) Constr. rmsd 3.03859e+02 2.93382e+01 1.97253e-04 DD step 199004999 load imb.: force 20.4% Step Time Lambda 199005000 3980100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93531e+03 1.16803e+04 2.08264e+01 6.02673e+01 -8.95689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37970e+04 -1.48761e+04 -1.23545e+05 3.12059e+04 -9.23394e+04 Temperature Pressure (bar) Constr. rmsd 3.05634e+02 -1.07294e+01 2.06473e-04 DD step 199009999 load imb.: force 23.8% Step Time Lambda 199010000 3980200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01689e+03 1.19385e+04 2.06478e+01 3.60292e+01 -8.89789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37708e+04 -1.50101e+04 -1.22748e+05 3.06330e+04 -9.21148e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 3.62456e+01 2.00477e-04 DD step 199014999 load imb.: force 22.6% Step Time Lambda 199015000 3980300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09414e+03 1.20020e+04 2.09413e+01 4.69162e+01 -8.87108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.50430e+04 -1.23157e+05 3.05993e+04 -9.25572e+04 Temperature Pressure (bar) Constr. rmsd 2.99693e+02 -1.75949e+01 1.91042e-04 DD step 199019999 load imb.: force 24.4% Step Time Lambda 199020000 3980400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11478e+03 1.21495e+04 4.02173e+01 5.55315e+01 -8.94037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47650e+04 -1.51956e+04 -1.24004e+05 3.09615e+04 -9.30427e+04 Temperature Pressure (bar) Constr. rmsd 3.03240e+02 8.57639e+01 2.01474e-04 DD step 199024999 load imb.: force 18.9% Step Time Lambda 199025000 3980500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05936e+03 1.19333e+04 1.53330e+01 6.97648e+01 -8.92700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39858e+04 -1.49889e+04 -1.23167e+05 3.07623e+04 -9.24047e+04 Temperature Pressure (bar) Constr. rmsd 3.01289e+02 1.02579e+02 1.88789e-04 DD step 199029999 load imb.: force 22.2% Step Time Lambda 199030000 3980600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99802e+03 1.17256e+04 2.59063e+01 3.86529e+01 -8.90565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38520e+04 -1.49655e+04 -1.23086e+05 3.04072e+04 -9.26785e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 8.54731e+00 1.78318e-04 DD step 199034999 load imb.: force 20.0% Step Time Lambda 199035000 3980700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07274e+03 1.18340e+04 1.22046e+01 5.11857e+01 -8.93993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41354e+04 -1.49817e+04 -1.23546e+05 3.12261e+04 -9.23201e+04 Temperature Pressure (bar) Constr. rmsd 3.05832e+02 3.31272e+01 1.93778e-04 DD step 199039999 load imb.: force 24.2% Step Time Lambda 199040000 3980800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89004e+03 1.18623e+04 1.77483e+01 6.26689e+01 -8.89935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39975e+04 -1.50597e+04 -1.23218e+05 3.04598e+04 -9.27580e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 3.49398e+01 1.85052e-04 DD step 199044999 load imb.: force 23.1% Step Time Lambda 199045000 3980900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19104e+03 1.19442e+04 1.40876e+01 3.86828e+01 -8.89102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37057e+04 -1.51111e+04 -1.22539e+05 3.05283e+04 -9.20107e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 -5.35333e+01 2.05324e-04 DD step 199049999 load imb.: force 22.6% Step Time Lambda 199050000 3981000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03005e+03 1.18557e+04 1.02826e+01 5.05220e+01 -8.92235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37758e+04 -1.48675e+04 -1.22920e+05 3.01613e+04 -9.27590e+04 Temperature Pressure (bar) Constr. rmsd 2.95403e+02 1.92923e+01 1.92280e-04 DD step 199054999 load imb.: force 23.1% Step Time Lambda 199055000 3981100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09174e+03 1.17744e+04 2.46150e+01 5.30889e+01 -8.97122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36936e+04 -1.50824e+04 -1.23544e+05 3.03747e+04 -9.31697e+04 Temperature Pressure (bar) Constr. rmsd 2.97493e+02 -3.69641e+01 2.09099e-04 DD step 199059999 load imb.: force 20.7% Step Time Lambda 199060000 3981200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95405e+03 1.18860e+04 3.47536e+01 7.13452e+01 -8.88808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38798e+04 -1.51056e+04 -1.22920e+05 3.02271e+04 -9.26930e+04 Temperature Pressure (bar) Constr. rmsd 2.96047e+02 -3.33634e+01 1.81170e-04 DD step 199064999 load imb.: force 20.4% Step Time Lambda 199065000 3981300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04995e+03 1.18936e+04 2.18781e+01 7.01149e+01 -8.87430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37264e+04 -1.50510e+04 -1.22485e+05 3.04822e+04 -9.20026e+04 Temperature Pressure (bar) Constr. rmsd 2.98546e+02 1.17080e+02 2.02555e-04 DD step 199069999 load imb.: force 21.7% Step Time Lambda 199070000 3981400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05329e+03 1.18092e+04 1.31591e+01 4.78440e+01 -8.90672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37972e+04 -1.48276e+04 -1.22768e+05 3.04296e+04 -9.23389e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 9.70149e-01 1.83506e-04 DD step 199074999 load imb.: force 21.8% Step Time Lambda 199075000 3981500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93069e+03 1.20873e+04 2.67104e+01 7.48069e+01 -8.90679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40484e+04 -1.51030e+04 -1.23100e+05 3.09435e+04 -9.21563e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 3.01803e+01 1.95896e-04 DD step 199079999 load imb.: force 19.8% Step Time Lambda 199080000 3981600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02076e+03 1.18640e+04 1.21753e+01 5.78921e+01 -8.95180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37823e+04 -1.50048e+04 -1.23350e+05 3.02513e+04 -9.30990e+04 Temperature Pressure (bar) Constr. rmsd 2.96284e+02 -3.28075e+01 1.94198e-04 DD step 199084999 load imb.: force 21.9% Step Time Lambda 199085000 3981700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02189e+03 1.20778e+04 1.27749e+01 7.10064e+01 -8.92381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.51019e+04 -1.23622e+05 3.02352e+04 -9.33866e+04 Temperature Pressure (bar) Constr. rmsd 2.96127e+02 -5.42046e+01 1.99202e-04 DD step 199089999 load imb.: force 20.1% Step Time Lambda 199090000 3981800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16765e+03 1.17079e+04 2.36035e+01 5.01337e+01 -8.91567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31558e+04 -1.49521e+04 -1.22315e+05 3.06447e+04 -9.16705e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -2.60908e+01 1.94606e-04 DD step 199094999 load imb.: force 19.4% Step Time Lambda 199095000 3981900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73637e+03 1.18858e+04 2.72327e+01 5.33893e+01 -8.91146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40586e+04 -1.49960e+04 -1.23466e+05 3.08911e+04 -9.25752e+04 Temperature Pressure (bar) Constr. rmsd 3.02551e+02 1.10788e+02 1.99480e-04 DD step 199099999 load imb.: force 20.5% Step Time Lambda 199100000 3982000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80141e+03 1.20632e+04 8.39197e+00 7.24123e+01 -8.94471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39386e+04 -1.49938e+04 -1.23434e+05 3.05537e+04 -9.28804e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 1.68680e+01 2.01115e-04 DD step 199104999 load imb.: force 22.4% Step Time Lambda 199105000 3982100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92624e+03 1.17551e+04 7.95957e+00 5.63933e+01 -8.98807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36516e+04 -1.49629e+04 -1.23750e+05 3.07193e+04 -9.30302e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 1.81875e+01 1.99689e-04 DD step 199109999 load imb.: force 21.3% Step Time Lambda 199110000 3982200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21927e+03 1.20959e+04 1.77254e+01 8.00235e+01 -8.87612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45613e+04 -1.52010e+04 -1.23111e+05 3.06326e+04 -9.24780e+04 Temperature Pressure (bar) Constr. rmsd 3.00019e+02 -5.33311e+01 2.03690e-04 DD step 199114999 load imb.: force 22.1% Step Time Lambda 199115000 3982300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92113e+03 1.19892e+04 1.03609e+01 4.47122e+01 -8.89084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34911e+04 -1.49042e+04 -1.22338e+05 3.06787e+04 -9.16596e+04 Temperature Pressure (bar) Constr. rmsd 3.00470e+02 1.42107e+01 1.91411e-04 DD step 199119999 load imb.: force 24.6% Step Time Lambda 199120000 3982400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04847e+03 1.17952e+04 1.38738e+01 8.62213e+01 -8.90740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.50558e+04 -1.23538e+05 3.05562e+04 -9.29814e+04 Temperature Pressure (bar) Constr. rmsd 2.99271e+02 -2.36976e+01 1.95702e-04 DD step 199124999 load imb.: force 22.0% Step Time Lambda 199125000 3982500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07370e+03 1.20051e+04 1.88101e+01 5.54556e+01 -8.89665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48630e+04 -1.51746e+04 -1.23851e+05 3.06427e+04 -9.32084e+04 Temperature Pressure (bar) Constr. rmsd 3.00118e+02 3.60311e+01 1.98348e-04 DD step 199129999 load imb.: force 21.5% Step Time Lambda 199130000 3982600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83405e+03 1.17829e+04 2.77240e+01 6.83089e+01 -8.94649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37379e+04 -1.48855e+04 -1.23375e+05 3.05083e+04 -9.28671e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -4.64335e+00 1.94635e-04 DD step 199134999 load imb.: force 27.8% Step Time Lambda 199135000 3982700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89727e+03 1.18811e+04 1.18690e+01 5.34852e+01 -8.93118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.51064e+04 -1.23926e+05 3.08538e+04 -9.30723e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 -8.19379e+01 2.04104e-04 DD step 199139999 load imb.: force 22.3% Step Time Lambda 199140000 3982800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84062e+03 1.19551e+04 2.14369e+01 5.11840e+01 -8.90816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41506e+04 -1.50007e+04 -1.23365e+05 3.09830e+04 -9.23817e+04 Temperature Pressure (bar) Constr. rmsd 3.03450e+02 5.36039e+01 1.96431e-04 DD step 199144999 load imb.: force 20.9% Step Time Lambda 199145000 3982900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98452e+03 1.19722e+04 1.72660e+01 7.98668e+01 -8.97089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39240e+04 -1.50350e+04 -1.23614e+05 3.03409e+04 -9.32730e+04 Temperature Pressure (bar) Constr. rmsd 2.97162e+02 -4.51140e+01 1.93893e-04 DD step 199149999 load imb.: force 23.4% Step Time Lambda 199150000 3983000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10888e+03 1.17681e+04 3.82382e+01 6.48261e+01 -8.95468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33300e+04 -1.49045e+04 -1.22801e+05 3.08305e+04 -9.19707e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 4.35577e-01 2.04497e-04 DD step 199154999 load imb.: force 22.6% Step Time Lambda 199155000 3983100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95238e+03 1.20678e+04 1.72399e+01 4.67698e+01 -8.93352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40847e+04 -1.50520e+04 -1.23388e+05 3.08385e+04 -9.25491e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 -4.94083e+01 1.87892e-04 DD step 199159999 load imb.: force 21.6% Step Time Lambda 199160000 3983200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93906e+03 1.20061e+04 2.53261e+01 7.44436e+01 -8.90995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46467e+04 -1.51844e+04 -1.23886e+05 3.03862e+04 -9.34995e+04 Temperature Pressure (bar) Constr. rmsd 2.97606e+02 -5.12800e+01 2.03838e-04 DD step 199164999 load imb.: force 23.1% Step Time Lambda 199165000 3983300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16113e+03 1.20005e+04 3.96392e+01 6.62211e+01 -8.95964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41007e+04 -1.49154e+04 -1.23345e+05 3.05042e+04 -9.28409e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 3.35924e+01 1.95825e-04 DD step 199169999 load imb.: force 22.4% Step Time Lambda 199170000 3983400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89567e+03 1.20102e+04 1.74123e+01 7.08244e+01 -8.95227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41602e+04 -1.49377e+04 -1.23627e+05 3.08993e+04 -9.27273e+04 Temperature Pressure (bar) Constr. rmsd 3.02631e+02 -9.47105e+00 1.95899e-04 DD step 199174999 load imb.: force 22.3% Step Time Lambda 199175000 3983500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89586e+03 1.19151e+04 2.46725e+01 5.93487e+01 -8.91322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35726e+04 -1.49913e+04 -1.22801e+05 3.08857e+04 -9.19156e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 -3.53405e+01 2.06293e-04 DD step 199179999 load imb.: force 20.6% Step Time Lambda 199180000 3983600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96174e+03 1.20153e+04 1.34717e+01 8.42003e+01 -8.95609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37248e+04 -1.49468e+04 -1.23158e+05 3.04986e+04 -9.26592e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 -1.55493e+01 1.95532e-04 DD step 199184999 load imb.: force 21.7% Step Time Lambda 199185000 3983700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98334e+03 1.19932e+04 1.57685e+01 9.19548e+01 -8.93357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39199e+04 -1.51332e+04 -1.23305e+05 3.04458e+04 -9.28587e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 -7.72205e+01 1.89784e-04 DD step 199189999 load imb.: force 22.3% Step Time Lambda 199190000 3983800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12866e+03 1.18643e+04 1.50587e+01 6.11916e+01 -8.93098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36325e+04 -1.49893e+04 -1.22862e+05 3.04789e+04 -9.23835e+04 Temperature Pressure (bar) Constr. rmsd 2.98513e+02 -1.84021e+02 1.90319e-04 DD step 199194999 load imb.: force 20.0% Step Time Lambda 199195000 3983900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94285e+03 1.17368e+04 2.09038e+01 3.96530e+01 -8.91328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38527e+04 -1.49842e+04 -1.23229e+05 3.03630e+04 -9.28664e+04 Temperature Pressure (bar) Constr. rmsd 2.97379e+02 3.83272e+01 2.01486e-04 DD step 199199999 load imb.: force 21.7% Step Time Lambda 199200000 3984000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06658e+03 1.19571e+04 1.83058e+01 6.57176e+01 -8.89275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39953e+04 -1.51084e+04 -1.22924e+05 3.03337e+04 -9.25898e+04 Temperature Pressure (bar) Constr. rmsd 2.97092e+02 5.84123e+01 1.85642e-04 DD step 199204999 load imb.: force 20.5% Step Time Lambda 199205000 3984100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98060e+03 1.17923e+04 1.24282e+01 3.79397e+01 -8.88507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37667e+04 -1.49388e+04 -1.22733e+05 3.09802e+04 -9.17527e+04 Temperature Pressure (bar) Constr. rmsd 3.03423e+02 1.04042e+02 1.94342e-04 DD step 199209999 load imb.: force 25.0% Step Time Lambda 199210000 3984200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00704e+03 1.19470e+04 1.85094e+01 4.86703e+01 -8.96904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42779e+04 -1.49945e+04 -1.23942e+05 3.03983e+04 -9.35433e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 5.57172e+01 1.93517e-04 DD step 199214999 load imb.: force 21.4% Step Time Lambda 199215000 3984300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00228e+03 1.19314e+04 1.43147e+01 4.52509e+01 -8.94433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43569e+04 -1.51236e+04 -1.23930e+05 3.09498e+04 -9.29806e+04 Temperature Pressure (bar) Constr. rmsd 3.03126e+02 6.52801e+01 2.09730e-04 DD step 199219999 load imb.: force 25.5% Step Time Lambda 199220000 3984400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99717e+03 1.18585e+04 9.60107e+00 6.39928e+01 -8.86300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41043e+04 -1.51685e+04 -1.22974e+05 3.02567e+04 -9.27168e+04 Temperature Pressure (bar) Constr. rmsd 2.96337e+02 -5.14689e+01 1.88898e-04 DD step 199224999 load imb.: force 21.0% Step Time Lambda 199225000 3984500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98647e+03 1.20020e+04 2.85481e+01 6.69740e+01 -8.96930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39305e+04 -1.51225e+04 -1.23662e+05 3.05607e+04 -9.31013e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 -8.26835e+00 2.01793e-04 DD step 199229999 load imb.: force 24.4% Step Time Lambda 199230000 3984600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06813e+03 1.17679e+04 1.13135e+01 7.62860e+01 -8.96761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37436e+04 -1.48300e+04 -1.23326e+05 3.03356e+04 -9.29905e+04 Temperature Pressure (bar) Constr. rmsd 2.97110e+02 -3.01102e+01 1.87252e-04 DD step 199234999 load imb.: force 21.2% Step Time Lambda 199235000 3984700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83457e+03 1.21078e+04 2.44498e+01 7.94115e+01 -8.91589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41725e+04 -1.50179e+04 -1.23303e+05 3.05453e+04 -9.27577e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 1.44307e+01 1.99408e-04 DD step 199239999 load imb.: force 20.7% Step Time Lambda 199240000 3984800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90045e+03 1.17906e+04 1.08500e+01 5.53318e+01 -8.94402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28846e+04 -1.49116e+04 -1.22479e+05 3.02356e+04 -9.22435e+04 Temperature Pressure (bar) Constr. rmsd 2.96131e+02 -2.73323e+01 1.95334e-04 DD step 199244999 load imb.: force 23.8% Step Time Lambda 199245000 3984900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13961e+03 1.20222e+04 1.52826e+01 5.98908e+01 -8.95120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45554e+04 -1.51306e+04 -1.23961e+05 3.06730e+04 -9.32880e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -2.85015e+01 1.90239e-04 DD step 199249999 load imb.: force 21.6% Step Time Lambda 199250000 3985000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17714e+03 1.17969e+04 1.14810e+01 4.88037e+01 -8.84568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41892e+04 -1.50277e+04 -1.22639e+05 3.05296e+04 -9.21097e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 4.03793e+01 1.92963e-04 DD step 199254999 load imb.: force 21.6% Step Time Lambda 199255000 3985100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11044e+03 1.19730e+04 1.53420e+01 3.76982e+01 -8.87974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41277e+04 -1.51635e+04 -1.22952e+05 3.04953e+04 -9.24568e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 -5.68760e+01 1.92229e-04 DD step 199259999 load imb.: force 20.3% Step Time Lambda 199260000 3985200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91320e+03 1.19108e+04 1.03328e+01 4.06305e+01 -8.92378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38482e+04 -1.50604e+04 -1.23271e+05 3.07194e+04 -9.25521e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 8.40260e+00 1.94524e-04 DD step 199264999 load imb.: force 18.7% Step Time Lambda 199265000 3985300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13062e+03 1.19188e+04 2.80490e+01 6.95108e+01 -8.90388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38162e+04 -1.51857e+04 -1.22894e+05 3.08719e+04 -9.20218e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 -7.96621e+00 2.00244e-04 DD step 199269999 load imb.: force 20.8% Step Time Lambda 199270000 3985400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21560e+03 1.18345e+04 2.26658e+01 5.19049e+01 -8.96118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36946e+04 -1.51012e+04 -1.23283e+05 3.06328e+04 -9.26501e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 5.79116e+01 1.98538e-04 DD step 199274999 load imb.: force 21.9% Step Time Lambda 199275000 3985500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02141e+03 1.18479e+04 2.40530e+01 4.65545e+01 -8.92170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36654e+04 -1.50000e+04 -1.22942e+05 3.01112e+04 -9.28312e+04 Temperature Pressure (bar) Constr. rmsd 2.94913e+02 7.30150e+01 1.99887e-04 DD step 199279999 load imb.: force 22.6% Step Time Lambda 199280000 3985600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01601e+03 1.19708e+04 1.26591e+01 5.87819e+01 -8.91241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40660e+04 -1.50380e+04 -1.23170e+05 3.04140e+04 -9.27560e+04 Temperature Pressure (bar) Constr. rmsd 2.97878e+02 -5.73634e+01 1.90587e-04 DD step 199284999 load imb.: force 22.0% Step Time Lambda 199285000 3985700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88772e+03 1.18077e+04 1.14419e+01 4.53085e+01 -8.87612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39919e+04 -1.50195e+04 -1.23020e+05 3.04013e+04 -9.26192e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 4.82281e+01 1.99988e-04 DD step 199289999 load imb.: force 27.0% Step Time Lambda 199290000 3985800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12844e+03 1.19504e+04 1.08107e+01 6.02699e+01 -8.93706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38690e+04 -1.51118e+04 -1.23201e+05 3.09054e+04 -9.22960e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 3.86043e+01 2.09405e-04 DD step 199294999 load imb.: force 21.3% Step Time Lambda 199295000 3985900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78624e+03 1.17633e+04 2.38958e+01 5.89920e+01 -8.86357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38401e+04 -1.49196e+04 -1.22763e+05 3.09281e+04 -9.18348e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 3.51028e+01 2.00151e-04 DD step 199299999 load imb.: force 19.9% Step Time Lambda 199300000 3986000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95926e+03 1.17381e+04 1.38063e+01 8.26576e+01 -8.87119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40073e+04 -1.50067e+04 -1.22932e+05 3.05337e+04 -9.23983e+04 Temperature Pressure (bar) Constr. rmsd 2.99051e+02 -2.27354e+01 2.05990e-04 DD step 199304999 load imb.: force 21.7% Step Time Lambda 199305000 3986100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15831e+03 1.16301e+04 1.66142e+01 4.92543e+01 -8.94611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30375e+04 -1.49360e+04 -1.22580e+05 3.05534e+04 -9.20270e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 1.65616e+02 1.92989e-04 DD step 199309999 load imb.: force 21.2% Step Time Lambda 199310000 3986200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98524e+03 1.18482e+04 1.49709e+01 5.24976e+01 -8.95059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.50012e+04 -1.23632e+05 3.01676e+04 -9.34642e+04 Temperature Pressure (bar) Constr. rmsd 2.95465e+02 -6.47517e+01 2.00141e-04 DD step 199314999 load imb.: force 22.7% Step Time Lambda 199315000 3986300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04378e+03 1.19991e+04 1.09072e+01 3.33896e+01 -8.94176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41287e+04 -1.50625e+04 -1.23522e+05 3.02620e+04 -9.32597e+04 Temperature Pressure (bar) Constr. rmsd 2.96389e+02 -5.27494e+01 1.96206e-04 DD step 199319999 load imb.: force 20.7% Step Time Lambda 199320000 3986400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08714e+03 1.18286e+04 9.92474e+00 5.81932e+01 -8.93175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37069e+04 -1.49968e+04 -1.23037e+05 3.06126e+04 -9.24247e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 -5.34174e+01 1.96664e-04 DD step 199324999 load imb.: force 22.9% Step Time Lambda 199325000 3986500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05560e+03 1.15954e+04 2.01934e+01 7.39797e+01 -8.91539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37245e+04 -1.48559e+04 -1.22989e+05 3.06096e+04 -9.23795e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -5.59547e+01 2.00279e-04 DD step 199329999 load imb.: force 25.0% Step Time Lambda 199330000 3986600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01827e+03 1.18878e+04 1.16560e+01 5.83887e+01 -8.90698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37427e+04 -1.50941e+04 -1.22930e+05 3.05038e+04 -9.24266e+04 Temperature Pressure (bar) Constr. rmsd 2.98758e+02 -5.04358e+01 1.96030e-04 DD step 199334999 load imb.: force 23.1% Step Time Lambda 199335000 3986700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07447e+03 1.18699e+04 2.35123e+01 6.36558e+01 -8.92134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41700e+04 -1.50174e+04 -1.23369e+05 3.01992e+04 -9.31701e+04 Temperature Pressure (bar) Constr. rmsd 2.95774e+02 7.78164e+01 1.93892e-04 DD step 199339999 load imb.: force 22.1% Step Time Lambda 199340000 3986800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05740e+03 1.19535e+04 2.50332e+01 5.15906e+01 -8.91146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37227e+04 -1.49848e+04 -1.22735e+05 3.05559e+04 -9.21787e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 -8.15018e+01 1.90224e-04 DD step 199344999 load imb.: force 20.6% Step Time Lambda 199345000 3986900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88397e+03 1.19734e+04 1.33562e+01 7.06568e+01 -8.92564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40699e+04 -1.49283e+04 -1.23313e+05 3.04560e+04 -9.28572e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 -1.27974e+01 1.85572e-04 DD step 199349999 load imb.: force 22.5% Step Time Lambda 199350000 3987000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94273e+03 1.18195e+04 2.99195e+01 5.47410e+01 -9.02293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34319e+04 -1.49260e+04 -1.23740e+05 3.04909e+04 -9.32495e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 -1.90976e+01 2.06656e-04 DD step 199354999 load imb.: force 21.2% Step Time Lambda 199355000 3987100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11847e+03 1.17612e+04 2.31245e+01 7.21532e+01 -8.89733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35889e+04 -1.49772e+04 -1.22565e+05 3.04033e+04 -9.21613e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 -4.24637e+01 1.94141e-04 DD step 199359999 load imb.: force 24.2% Step Time Lambda 199360000 3987200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00608e+03 1.19290e+04 2.14230e+01 3.73673e+01 -8.94098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41820e+04 -1.50699e+04 -1.23668e+05 3.07898e+04 -9.28780e+04 Temperature Pressure (bar) Constr. rmsd 3.01559e+02 2.45890e+01 1.91964e-04 DD step 199364999 load imb.: force 23.0% Step Time Lambda 199365000 3987300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14287e+03 1.17737e+04 3.33296e+01 7.65779e+01 -8.93301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35885e+04 -1.49885e+04 -1.22881e+05 3.08408e+04 -9.20398e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 -1.09966e+01 1.99847e-04 DD step 199369999 load imb.: force 21.4% Step Time Lambda 199370000 3987400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97139e+03 1.19795e+04 2.19241e+01 4.53566e+01 -8.93749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40177e+04 -1.50179e+04 -1.23392e+05 3.09240e+04 -9.24683e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 -7.87224e+01 2.04200e-04 DD step 199374999 load imb.: force 25.3% Step Time Lambda 199375000 3987500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02988e+03 1.18986e+04 1.88666e+01 5.98181e+01 -8.97459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39031e+04 -1.51031e+04 -1.23745e+05 3.07923e+04 -9.29526e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 -1.32781e+01 1.95221e-04 DD step 199379999 load imb.: force 24.1% Step Time Lambda 199380000 3987600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97195e+03 1.18542e+04 2.44263e+01 7.07833e+01 -9.00215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34896e+04 -1.48851e+04 -1.23475e+05 3.09507e+04 -9.25242e+04 Temperature Pressure (bar) Constr. rmsd 3.03134e+02 2.64652e+01 2.00380e-04 DD step 199384999 load imb.: force 23.7% Step Time Lambda 199385000 3987700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21465e+03 1.18085e+04 1.82294e+01 4.22302e+01 -8.99762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33846e+04 -1.50949e+04 -1.23372e+05 3.09459e+04 -9.24261e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 4.00856e+01 2.01956e-04 DD step 199389999 load imb.: force 27.2% Step Time Lambda 199390000 3987800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01735e+03 1.18372e+04 1.66060e+01 3.71563e+01 -8.96217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35939e+04 -1.50869e+04 -1.23394e+05 3.08241e+04 -9.25701e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 1.27174e+01 2.04019e-04 DD step 199394999 load imb.: force 23.8% Step Time Lambda 199395000 3987900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14763e+03 1.17770e+04 2.00314e+01 5.37058e+01 -8.97530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39908e+04 -1.50778e+04 -1.23823e+05 3.09118e+04 -9.29115e+04 Temperature Pressure (bar) Constr. rmsd 3.02754e+02 -5.28824e+01 2.06336e-04 DD step 199399999 load imb.: force 25.2% Step Time Lambda 199400000 3988000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96351e+03 1.19013e+04 1.85057e+01 7.26363e+01 -8.95302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38366e+04 -1.50886e+04 -1.23499e+05 3.09309e+04 -9.25685e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 1.12262e+02 1.98117e-04 DD step 199404999 load imb.: force 23.0% Step Time Lambda 199405000 3988100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97243e+03 1.17517e+04 2.41380e+01 4.27269e+01 -8.95870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42800e+04 -1.49244e+04 -1.24000e+05 3.10682e+04 -9.29321e+04 Temperature Pressure (bar) Constr. rmsd 3.04286e+02 3.59461e+01 2.07155e-04 Writing checkpoint, step 199409880 at Wed Apr 8 07:07:38 2015 DD step 199409999 load imb.: force 25.5% Step Time Lambda 199410000 3988200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09354e+03 1.17869e+04 3.63867e+01 6.22420e+01 -8.97251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30449e+04 -1.50249e+04 -1.22816e+05 3.04971e+04 -9.23188e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 -4.71216e+01 1.98736e-04 DD step 199414999 load imb.: force 22.4% Step Time Lambda 199415000 3988300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96219e+03 1.19124e+04 2.03648e+01 4.14698e+01 -8.93137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40035e+04 -1.49646e+04 -1.23345e+05 3.08082e+04 -9.25372e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 3.79403e+01 1.93074e-04 DD step 199419999 load imb.: force 20.5% Step Time Lambda 199420000 3988400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98751e+03 1.19451e+04 2.00484e+01 6.33381e+01 -8.90837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38946e+04 -1.49927e+04 -1.22955e+05 3.07701e+04 -9.21848e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 -4.41746e+01 1.87826e-04 DD step 199424999 load imb.: force 22.6% Step Time Lambda 199425000 3988500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02402e+03 1.19065e+04 2.60578e+01 4.69157e+01 -8.92707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44414e+04 -1.49680e+04 -1.23677e+05 3.06612e+04 -9.30153e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 6.24782e+01 2.00251e-04 DD step 199429999 load imb.: force 26.4% Step Time Lambda 199430000 3988600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10118e+03 1.18277e+04 1.53241e+01 5.65752e+01 -8.95771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38005e+04 -1.50629e+04 -1.23440e+05 3.05850e+04 -9.28548e+04 Temperature Pressure (bar) Constr. rmsd 2.99553e+02 -2.93677e+01 2.05611e-04 DD step 199434999 load imb.: force 22.8% Step Time Lambda 199435000 3988700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09477e+03 1.17576e+04 9.39138e+00 5.90173e+01 -8.92108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36954e+04 -1.49324e+04 -1.22918e+05 3.08995e+04 -9.20184e+04 Temperature Pressure (bar) Constr. rmsd 3.02633e+02 -4.69837e+01 2.01602e-04 DD step 199439999 load imb.: force 19.7% Step Time Lambda 199440000 3988800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92568e+03 1.22004e+04 1.06513e+01 5.51964e+01 -8.92328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43873e+04 -1.49240e+04 -1.23352e+05 3.08468e+04 -9.25053e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -7.56709e+00 2.06226e-04 DD step 199444999 load imb.: force 20.7% Step Time Lambda 199445000 3988900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14005e+03 1.17923e+04 2.41931e+01 6.81307e+01 -8.94060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35580e+04 -1.50687e+04 -1.23008e+05 3.09496e+04 -9.20585e+04 Temperature Pressure (bar) Constr. rmsd 3.03123e+02 -1.20532e+02 2.00012e-04 DD step 199449999 load imb.: force 25.1% Step Time Lambda 199450000 3989000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86391e+03 1.18889e+04 1.80121e+01 6.37134e+01 -8.91214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40094e+04 -1.50042e+04 -1.23300e+05 3.05421e+04 -9.27584e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -6.77918e+01 1.97409e-04 DD step 199454999 load imb.: force 23.2% Step Time Lambda 199455000 3989100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07491e+03 1.19678e+04 2.85186e+01 4.97398e+01 -8.90285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41705e+04 -1.50239e+04 -1.23102e+05 3.04432e+04 -9.26587e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 1.05166e+02 1.97378e-04 DD step 199459999 load imb.: force 20.0% Step Time Lambda 199460000 3989200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83117e+03 1.19175e+04 1.92966e+01 6.14342e+01 -8.89902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32762e+04 -1.48783e+04 -1.22315e+05 3.07134e+04 -9.16018e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 -7.87477e-01 1.96057e-04 DD step 199464999 load imb.: force 22.7% Step Time Lambda 199465000 3989300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05822e+03 1.16098e+04 1.36962e+01 5.81980e+01 -8.92861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36805e+04 -1.49636e+04 -1.23190e+05 3.03811e+04 -9.28092e+04 Temperature Pressure (bar) Constr. rmsd 2.97556e+02 1.01156e+02 1.92450e-04 DD step 199469999 load imb.: force 21.6% Step Time Lambda 199470000 3989400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97030e+03 1.20228e+04 8.71662e+00 8.11520e+01 -8.94357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39599e+04 -1.51922e+04 -1.23505e+05 3.04298e+04 -9.30751e+04 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 -3.51909e+01 1.96150e-04 DD step 199474999 load imb.: force 22.1% Step Time Lambda 199475000 3989500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23325e+03 1.19868e+04 1.91793e+01 3.97145e+01 -8.93391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41828e+04 -1.50584e+04 -1.23301e+05 3.06472e+04 -9.26541e+04 Temperature Pressure (bar) Constr. rmsd 3.00162e+02 -5.28357e+01 1.94503e-04 DD step 199479999 load imb.: force 20.6% Step Time Lambda 199480000 3989600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06669e+03 1.19472e+04 2.31593e+01 6.01806e+01 -8.95050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41911e+04 -1.51002e+04 -1.23699e+05 3.05788e+04 -9.31203e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -2.61071e+01 2.03429e-04 DD step 199484999 load imb.: force 20.1% Step Time Lambda 199485000 3989700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93439e+03 1.19971e+04 1.35624e+01 5.56350e+01 -8.94668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42986e+04 -1.50495e+04 -1.23814e+05 3.05206e+04 -9.32936e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 1.28237e+01 1.94608e-04 DD step 199489999 load imb.: force 24.1% Step Time Lambda 199490000 3989800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13438e+03 1.20201e+04 1.62965e+01 6.16546e+01 -8.90681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41286e+04 -1.50838e+04 -1.23048e+05 3.02718e+04 -9.27762e+04 Temperature Pressure (bar) Constr. rmsd 2.96486e+02 -2.44590e+01 1.82140e-04 DD step 199494999 load imb.: force 22.7% Step Time Lambda 199495000 3989900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03628e+03 1.20214e+04 9.71475e+00 8.19759e+01 -8.92119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40646e+04 -1.51848e+04 -1.23312e+05 3.06442e+04 -9.26677e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 1.31144e+01 2.08603e-04 DD step 199499999 load imb.: force 20.4% Step Time Lambda 199500000 3990000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16074e+03 1.19558e+04 1.86456e+01 7.66336e+01 -8.96398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39791e+04 -1.50246e+04 -1.23432e+05 3.12067e+04 -9.22249e+04 Temperature Pressure (bar) Constr. rmsd 3.05642e+02 8.27154e+00 2.00995e-04 DD step 199504999 load imb.: force 19.0% Step Time Lambda 199505000 3990100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24519e+03 1.17195e+04 1.33749e+01 5.01450e+01 -8.93350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38808e+04 -1.49924e+04 -1.23180e+05 3.03651e+04 -9.28148e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 8.00698e+01 1.99695e-04 DD step 199509999 load imb.: force 24.1% Step Time Lambda 199510000 3990200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95302e+03 1.17414e+04 1.83289e+01 5.88582e+01 -8.99096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38345e+04 -1.51371e+04 -1.24110e+05 3.02597e+04 -9.38499e+04 Temperature Pressure (bar) Constr. rmsd 2.96367e+02 -3.38851e+01 1.90019e-04 DD step 199514999 load imb.: force 23.5% Step Time Lambda 199515000 3990300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19932e+03 1.19559e+04 1.60501e+01 5.57023e+01 -8.90783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45422e+04 -1.50190e+04 -1.23413e+05 3.02265e+04 -9.31862e+04 Temperature Pressure (bar) Constr. rmsd 2.96041e+02 8.82464e+01 1.85009e-04 DD step 199519999 load imb.: force 21.7% Step Time Lambda 199520000 3990400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12203e+03 1.20414e+04 1.83460e+01 5.81194e+01 -8.92889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46444e+04 -1.50868e+04 -1.23780e+05 3.09560e+04 -9.28242e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 2.16258e+01 1.90716e-04 DD step 199524999 load imb.: force 26.8% Step Time Lambda 199525000 3990500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08154e+03 1.20763e+04 2.57783e+01 4.85150e+01 -8.90717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40477e+04 -1.51974e+04 -1.23085e+05 3.08708e+04 -9.22138e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 1.69597e+01 2.03879e-04 DD step 199529999 load imb.: force 19.8% Step Time Lambda 199530000 3990600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05144e+03 1.20126e+04 2.44268e+01 3.90022e+01 -8.90806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43853e+04 -1.50307e+04 -1.23369e+05 3.09955e+04 -9.23736e+04 Temperature Pressure (bar) Constr. rmsd 3.03573e+02 1.16336e+02 1.90280e-04 DD step 199534999 load imb.: force 20.5% Step Time Lambda 199535000 3990700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92056e+03 1.18868e+04 4.01384e+01 5.18363e+01 -8.91500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38339e+04 -1.49595e+04 -1.23044e+05 3.08425e+04 -9.22015e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 2.73571e+01 1.88842e-04 DD step 199539999 load imb.: force 23.0% Step Time Lambda 199540000 3990800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06883e+03 1.20789e+04 1.36409e+01 5.92082e+01 -8.93369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44254e+04 -1.50924e+04 -1.23634e+05 3.05690e+04 -9.30650e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 5.34590e+01 1.93603e-04 DD step 199544999 load imb.: force 22.9% Step Time Lambda 199545000 3990900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09798e+03 1.17887e+04 2.55057e+01 5.55913e+01 -8.92267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42939e+04 -1.51360e+04 -1.23689e+05 3.09050e+04 -9.27839e+04 Temperature Pressure (bar) Constr. rmsd 3.02687e+02 3.36489e+01 1.99457e-04 DD step 199549999 load imb.: force 22.3% Step Time Lambda 199550000 3991000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26353e+03 1.20236e+04 3.12488e+01 6.87543e+01 -8.95049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35435e+04 -1.50648e+04 -1.22726e+05 3.05188e+04 -9.22072e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 -6.64035e+01 1.90890e-04 DD step 199554999 load imb.: force 20.7% Step Time Lambda 199555000 3991100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86423e+03 1.19823e+04 1.68082e+01 7.17195e+01 -8.90855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41342e+04 -1.49233e+04 -1.23208e+05 3.07493e+04 -9.24587e+04 Temperature Pressure (bar) Constr. rmsd 3.01162e+02 -1.08766e+02 1.94891e-04 DD step 199559999 load imb.: force 21.8% Step Time Lambda 199560000 3991200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21672e+03 1.18856e+04 2.28203e+01 7.33112e+01 -8.95081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42324e+04 -1.50687e+04 -1.23611e+05 3.08377e+04 -9.27731e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 1.84582e+01 1.98949e-04 DD step 199564999 load imb.: force 21.6% Step Time Lambda 199565000 3991300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10460e+03 1.20730e+04 2.05647e+01 5.35559e+01 -8.94034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42097e+04 -1.49698e+04 -1.23331e+05 3.07283e+04 -9.26029e+04 Temperature Pressure (bar) Constr. rmsd 3.00956e+02 -4.71281e+00 1.85724e-04 DD step 199569999 load imb.: force 21.1% Step Time Lambda 199570000 3991400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10331e+03 1.17616e+04 9.31501e+00 5.51013e+01 -8.94864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34834e+04 -1.49288e+04 -1.22969e+05 3.08339e+04 -9.21354e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 -1.94595e+01 2.04805e-04 DD step 199574999 load imb.: force 20.1% Step Time Lambda 199575000 3991500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11617e+03 1.19516e+04 2.64388e+01 4.88467e+01 -8.95856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41611e+04 -1.50724e+04 -1.23676e+05 3.11250e+04 -9.25512e+04 Temperature Pressure (bar) Constr. rmsd 3.04841e+02 2.47668e+01 2.09626e-04 DD step 199579999 load imb.: force 24.0% Step Time Lambda 199580000 3991600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95977e+03 1.18092e+04 1.50363e+01 7.09118e+01 -8.93758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39001e+04 -1.49789e+04 -1.23400e+05 3.09229e+04 -9.24770e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 4.03192e+00 2.08729e-04 DD step 199584999 load imb.: force 21.5% Step Time Lambda 199585000 3991700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93904e+03 1.20610e+04 1.30651e+01 6.90182e+01 -8.94895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40603e+04 -1.50226e+04 -1.23490e+05 3.08658e+04 -9.26245e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 -2.44770e+01 1.96069e-04 DD step 199589999 load imb.: force 24.2% Step Time Lambda 199590000 3991800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02671e+03 1.20716e+04 3.14542e+01 6.93185e+01 -8.91771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39872e+04 -1.51238e+04 -1.23089e+05 3.09494e+04 -9.21396e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 3.28639e+01 1.95115e-04 DD step 199594999 load imb.: force 25.7% Step Time Lambda 199595000 3991900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95808e+03 1.18412e+04 2.24421e+01 6.20731e+01 -8.96123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36642e+04 -1.49657e+04 -1.23358e+05 3.07941e+04 -9.25643e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -3.84648e+01 2.05181e-04 DD step 199599999 load imb.: force 20.6% Step Time Lambda 199600000 3992000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94421e+03 1.18281e+04 3.28654e+01 7.04369e+01 -8.88476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36485e+04 -1.49264e+04 -1.22547e+05 3.05029e+04 -9.20441e+04 Temperature Pressure (bar) Constr. rmsd 2.98749e+02 -9.43623e+01 2.08831e-04 DD step 199604999 load imb.: force 23.1% Step Time Lambda 199605000 3992100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24427e+03 1.17805e+04 1.60575e+01 6.93624e+01 -8.90648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41537e+04 -1.50974e+04 -1.23206e+05 3.06929e+04 -9.25128e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 6.13213e+01 1.95776e-04 DD step 199609999 load imb.: force 22.3% Step Time Lambda 199610000 3992200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94691e+03 1.19800e+04 2.23743e+01 5.71877e+01 -8.95294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41226e+04 -1.50532e+04 -1.23699e+05 3.10891e+04 -9.26096e+04 Temperature Pressure (bar) Constr. rmsd 3.04490e+02 -3.58561e+01 1.94870e-04 DD step 199614999 load imb.: force 22.0% Step Time Lambda 199615000 3992300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05531e+03 1.18949e+04 2.70810e+01 8.50653e+01 -8.89523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38182e+04 -1.50035e+04 -1.22712e+05 3.08618e+04 -9.18499e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 7.18569e+01 1.98297e-04 DD step 199619999 load imb.: force 24.2% Step Time Lambda 199620000 3992400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27936e+03 1.19311e+04 1.29864e+01 4.55698e+01 -8.91601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38810e+04 -1.49831e+04 -1.22755e+05 3.05059e+04 -9.22492e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 -2.68097e+00 1.91354e-04 DD step 199624999 load imb.: force 21.8% Step Time Lambda 199625000 3992500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88240e+03 1.19164e+04 1.38752e+01 8.43467e+01 -8.93678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36370e+04 -1.50267e+04 -1.23134e+05 3.05133e+04 -9.26211e+04 Temperature Pressure (bar) Constr. rmsd 2.98851e+02 -1.16289e+02 1.97129e-04 DD step 199629999 load imb.: force 19.5% Step Time Lambda 199630000 3992600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18128e+03 1.20267e+04 3.48263e+01 6.05975e+01 -8.94929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41095e+04 -1.50519e+04 -1.23351e+05 3.09528e+04 -9.23980e+04 Temperature Pressure (bar) Constr. rmsd 3.03155e+02 9.45726e+01 2.04707e-04 DD step 199634999 load imb.: force 25.1% Step Time Lambda 199635000 3992700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15595e+03 1.18240e+04 2.06762e+01 4.92771e+01 -8.90380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37972e+04 -1.49854e+04 -1.22771e+05 3.03711e+04 -9.23995e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 -9.29748e+00 1.80975e-04 DD step 199639999 load imb.: force 21.0% Step Time Lambda 199640000 3992800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25206e+03 1.18957e+04 1.96904e+01 4.99561e+01 -8.96679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36817e+04 -1.50156e+04 -1.23148e+05 3.05732e+04 -9.25746e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 -3.11637e+01 1.94342e-04 DD step 199644999 load imb.: force 22.7% Step Time Lambda 199645000 3992900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01165e+03 1.19481e+04 1.42351e+01 8.58810e+01 -8.96667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36998e+04 -1.50172e+04 -1.23324e+05 3.05156e+04 -9.28083e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 7.32348e+01 1.96270e-04 DD step 199649999 load imb.: force 24.7% Step Time Lambda 199650000 3993000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01403e+03 1.18723e+04 2.04957e+01 7.76225e+01 -8.92519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36571e+04 -1.49832e+04 -1.22908e+05 3.07592e+04 -9.21485e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 -2.20749e+01 1.88224e-04 DD step 199654999 load imb.: force 24.2% Step Time Lambda 199655000 3993100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05978e+03 1.19668e+04 2.31518e+01 5.03592e+01 -8.89331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42136e+04 -1.50181e+04 -1.23065e+05 3.07835e+04 -9.22813e+04 Temperature Pressure (bar) Constr. rmsd 3.01496e+02 -9.20729e+01 1.91491e-04 DD step 199659999 load imb.: force 21.2% Step Time Lambda 199660000 3993200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21778e+03 1.17641e+04 1.80199e+01 7.39594e+01 -8.98545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35928e+04 -1.49754e+04 -1.23349e+05 3.07694e+04 -9.25794e+04 Temperature Pressure (bar) Constr. rmsd 3.01359e+02 -4.44500e+01 2.03829e-04 DD step 199664999 load imb.: force 24.3% Step Time Lambda 199665000 3993300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97081e+03 1.17981e+04 1.74812e+01 3.80090e+01 -8.93508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39354e+04 -1.49817e+04 -1.23444e+05 3.08747e+04 -9.25688e+04 Temperature Pressure (bar) Constr. rmsd 3.02390e+02 2.52127e+01 1.97729e-04 DD step 199669999 load imb.: force 23.5% Step Time Lambda 199670000 3993400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89285e+03 1.18341e+04 1.95596e+01 6.55739e+01 -8.88795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39224e+04 -1.48576e+04 -1.22848e+05 3.08735e+04 -9.19740e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 -5.24430e+01 1.96222e-04 DD step 199674999 load imb.: force 22.2% Step Time Lambda 199675000 3993500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07436e+03 1.17398e+04 1.84377e+01 4.76789e+01 -8.91728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38633e+04 -1.49703e+04 -1.23126e+05 3.08451e+04 -9.22810e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -9.16951e+01 1.87657e-04 DD step 199679999 load imb.: force 24.4% Step Time Lambda 199680000 3993600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15427e+03 1.19671e+04 1.18464e+01 4.84507e+01 -8.95259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45251e+04 -1.51561e+04 -1.24025e+05 3.04725e+04 -9.35528e+04 Temperature Pressure (bar) Constr. rmsd 2.98451e+02 1.93741e+01 1.91892e-04 DD step 199684999 load imb.: force 21.7% Step Time Lambda 199685000 3993700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96516e+03 1.20062e+04 1.89629e+01 5.21028e+01 -8.90661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44346e+04 -1.48882e+04 -1.23347e+05 3.05720e+04 -9.27746e+04 Temperature Pressure (bar) Constr. rmsd 2.99426e+02 -9.47788e+01 1.95539e-04 DD step 199689999 load imb.: force 24.7% Step Time Lambda 199690000 3993800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02923e+03 1.19905e+04 2.97365e+01 6.67373e+01 -8.94438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38317e+04 -1.51327e+04 -1.23292e+05 3.07155e+04 -9.25766e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 2.78487e+00 1.92070e-04 DD step 199694999 load imb.: force 20.9% Step Time Lambda 199695000 3993900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06779e+03 1.19399e+04 2.78315e+01 5.58779e+01 -8.87492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33472e+04 -1.49848e+04 -1.21990e+05 3.07906e+04 -9.11991e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 -5.07597e+01 1.97505e-04 DD step 199699999 load imb.: force 22.1% Step Time Lambda 199700000 3994000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08384e+03 1.20577e+04 1.93699e+01 5.75185e+01 -8.95443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39620e+04 -1.50693e+04 -1.23357e+05 2.98688e+04 -9.34883e+04 Temperature Pressure (bar) Constr. rmsd 2.92539e+02 -1.05709e+01 1.86463e-04 DD step 199704999 load imb.: force 22.2% Step Time Lambda 199705000 3994100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88789e+03 1.17769e+04 2.28175e+01 6.17469e+01 -8.94437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42882e+04 -1.49568e+04 -1.23939e+05 3.11191e+04 -9.28202e+04 Temperature Pressure (bar) Constr. rmsd 3.04783e+02 7.07865e+00 2.12781e-04 DD step 199709999 load imb.: force 24.1% Step Time Lambda 199710000 3994200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96533e+03 1.18388e+04 3.25680e+01 4.02347e+01 -8.86455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43585e+04 -1.49806e+04 -1.23108e+05 3.10349e+04 -9.20728e+04 Temperature Pressure (bar) Constr. rmsd 3.03959e+02 3.00934e+01 2.02200e-04 DD step 199714999 load imb.: force 24.2% Step Time Lambda 199715000 3994300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08774e+03 1.17325e+04 1.90652e+01 6.16911e+01 -8.97227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35368e+04 -1.48738e+04 -1.23232e+05 3.08674e+04 -9.23649e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 3.40901e+01 1.87123e-04 DD step 199719999 load imb.: force 23.1% Step Time Lambda 199720000 3994400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05354e+03 1.20453e+04 2.55955e+01 6.41314e+01 -8.92171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40552e+04 -1.50941e+04 -1.23178e+05 3.07646e+04 -9.24134e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 3.88492e+01 1.97505e-04 DD step 199724999 load imb.: force 18.7% Step Time Lambda 199725000 3994500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19135e+03 1.19559e+04 1.10294e+01 4.77945e+01 -8.92206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43582e+04 -1.51303e+04 -1.23503e+05 3.00074e+04 -9.34955e+04 Temperature Pressure (bar) Constr. rmsd 2.93896e+02 -3.72922e+01 1.92505e-04 DD step 199729999 load imb.: force 20.5% Step Time Lambda 199730000 3994600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04810e+03 1.21316e+04 1.02777e+01 6.97163e+01 -8.92018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42207e+04 -1.49755e+04 -1.23138e+05 3.05845e+04 -9.25539e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 6.34708e+01 2.02500e-04 DD step 199734999 load imb.: force 20.8% Step Time Lambda 199735000 3994700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91896e+03 1.19295e+04 2.27420e+01 4.92706e+01 -8.89702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40336e+04 -1.51001e+04 -1.23183e+05 3.06172e+04 -9.25662e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 2.86726e+01 1.91567e-04 DD step 199739999 load imb.: force 21.6% Step Time Lambda 199740000 3994800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03594e+03 1.17616e+04 2.66654e+01 6.29757e+01 -8.92658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34611e+04 -1.50050e+04 -1.22845e+05 3.02567e+04 -9.25879e+04 Temperature Pressure (bar) Constr. rmsd 2.96338e+02 1.71305e+01 1.89595e-04 DD step 199744999 load imb.: force 20.9% Step Time Lambda 199745000 3994900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05402e+03 1.18539e+04 1.86117e+01 5.31696e+01 -8.93660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38237e+04 -1.50843e+04 -1.23294e+05 3.06893e+04 -9.26050e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 1.07918e+01 1.90652e-04 DD step 199749999 load imb.: force 19.8% Step Time Lambda 199750000 3995000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07148e+03 1.19257e+04 2.20662e+01 4.38242e+01 -8.89894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41615e+04 -1.50024e+04 -1.23090e+05 3.10172e+04 -9.20730e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 9.99120e+01 2.09412e-04 DD step 199754999 load imb.: force 21.6% Step Time Lambda 199755000 3995100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98849e+03 1.21127e+04 9.15962e+00 5.23206e+01 -8.88005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43732e+04 -1.51652e+04 -1.23176e+05 3.03818e+04 -9.27943e+04 Temperature Pressure (bar) Constr. rmsd 2.97563e+02 5.06577e+00 1.88857e-04 DD step 199759999 load imb.: force 23.9% Step Time Lambda 199760000 3995200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16637e+03 1.18831e+04 2.70284e+01 4.71891e+01 -8.92398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41953e+04 -1.51113e+04 -1.23423e+05 3.06993e+04 -9.27234e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 1.67514e+01 1.94657e-04 DD step 199764999 load imb.: force 20.0% Step Time Lambda 199765000 3995300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06939e+03 1.19518e+04 2.66812e+01 8.76390e+01 -8.89948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40128e+04 -1.50535e+04 -1.22925e+05 3.06576e+04 -9.22679e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 7.11793e+01 1.97432e-04 DD step 199769999 load imb.: force 22.4% Step Time Lambda 199770000 3995400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98952e+03 1.17053e+04 1.81556e+01 8.99926e+01 -8.92146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41126e+04 -1.49484e+04 -1.23473e+05 3.02392e+04 -9.32334e+04 Temperature Pressure (bar) Constr. rmsd 2.96166e+02 -1.93876e+01 2.03161e-04 DD step 199774999 load imb.: force 24.1% Step Time Lambda 199775000 3995500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09448e+03 1.19458e+04 2.98571e+01 6.42270e+01 -8.92697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38685e+04 -1.51330e+04 -1.23137e+05 3.03733e+04 -9.27635e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 1.14971e+02 1.96409e-04 DD step 199779999 load imb.: force 21.8% Step Time Lambda 199780000 3995600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86914e+03 1.19443e+04 1.91592e+01 7.98097e+01 -8.89212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37528e+04 -1.50661e+04 -1.22828e+05 3.05121e+04 -9.23156e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 -7.22301e+01 1.96286e-04 DD step 199784999 load imb.: force 20.3% Step Time Lambda 199785000 3995700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15696e+03 1.18276e+04 1.53918e+01 7.43630e+01 -8.90357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47437e+04 -1.51736e+04 -1.23879e+05 3.02397e+04 -9.36390e+04 Temperature Pressure (bar) Constr. rmsd 2.96171e+02 4.79601e+01 1.91244e-04 DD step 199789999 load imb.: force 19.9% Step Time Lambda 199790000 3995800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94536e+03 1.18975e+04 1.89860e+01 5.84580e+01 -8.88725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35870e+04 -1.49371e+04 -1.22476e+05 3.10467e+04 -9.14295e+04 Temperature Pressure (bar) Constr. rmsd 3.04075e+02 4.03495e+01 1.99360e-04 DD step 199794999 load imb.: force 23.6% Step Time Lambda 199795000 3995900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77576e+03 1.18626e+04 1.51893e+01 5.50610e+01 -8.88463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40121e+04 -1.50019e+04 -1.23152e+05 3.05170e+04 -9.26347e+04 Temperature Pressure (bar) Constr. rmsd 2.98887e+02 -6.13373e+01 1.98568e-04 DD step 199799999 load imb.: force 21.0% Step Time Lambda 199800000 3996000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04083e+03 1.18725e+04 2.02135e+01 5.23549e+01 -8.91771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35443e+04 -1.50429e+04 -1.22778e+05 3.07500e+04 -9.20283e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 2.09376e+01 2.05118e-04 DD step 199804999 load imb.: force 23.1% Step Time Lambda 199805000 3996100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83982e+03 1.18347e+04 3.44388e+01 6.58292e+01 -8.89801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41407e+04 -1.49073e+04 -1.23253e+05 3.04146e+04 -9.28386e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 3.94479e+01 2.02775e-04 DD step 199809999 load imb.: force 23.0% Step Time Lambda 199810000 3996200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25796e+03 1.19492e+04 2.32626e+01 4.57226e+01 -8.94665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44265e+04 -1.51313e+04 -1.23748e+05 3.10918e+04 -9.26565e+04 Temperature Pressure (bar) Constr. rmsd 3.04516e+02 -1.02924e+01 1.99859e-04 DD step 199814999 load imb.: force 19.8% Step Time Lambda 199815000 3996300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04636e+03 1.18228e+04 1.50020e+01 7.19304e+01 -8.95131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36377e+04 -1.48393e+04 -1.23034e+05 3.07123e+04 -9.23218e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -4.34668e+01 1.86590e-04 DD step 199819999 load imb.: force 22.4% Step Time Lambda 199820000 3996400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81826e+03 1.19121e+04 2.72376e+01 4.74229e+01 -8.91724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41890e+04 -1.49018e+04 -1.23458e+05 3.09179e+04 -9.25403e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 5.25479e+01 1.99676e-04 DD step 199824999 load imb.: force 22.9% Step Time Lambda 199825000 3996500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91659e+03 1.19185e+04 2.16320e+01 5.25176e+01 -8.90225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37854e+04 -1.50061e+04 -1.22905e+05 3.06298e+04 -9.22750e+04 Temperature Pressure (bar) Constr. rmsd 2.99992e+02 8.25318e+00 1.83004e-04 DD step 199829999 load imb.: force 19.1% Step Time Lambda 199830000 3996600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97010e+03 1.17839e+04 2.71604e+01 6.33259e+01 -8.90104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33003e+04 -1.50689e+04 -1.22535e+05 3.09079e+04 -9.16272e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 6.44024e+01 1.97458e-04 DD step 199834999 load imb.: force 23.4% Step Time Lambda 199835000 3996700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10838e+03 1.18571e+04 2.57189e+01 4.21246e+01 -8.96308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38714e+04 -1.49746e+04 -1.23444e+05 3.01195e+04 -9.33241e+04 Temperature Pressure (bar) Constr. rmsd 2.94993e+02 3.89422e-01 1.97086e-04 DD step 199839999 load imb.: force 20.0% Step Time Lambda 199840000 3996800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07714e+03 1.19431e+04 2.29325e+01 6.62454e+01 -8.92123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38855e+04 -1.49091e+04 -1.22898e+05 3.07015e+04 -9.21960e+04 Temperature Pressure (bar) Constr. rmsd 3.00694e+02 -9.06082e+00 1.81876e-04 DD step 199844999 load imb.: force 19.9% Step Time Lambda 199845000 3996900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13702e+03 1.20464e+04 1.43977e+01 4.23593e+01 -8.89260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46058e+04 -1.51303e+04 -1.23422e+05 3.05698e+04 -9.28521e+04 Temperature Pressure (bar) Constr. rmsd 2.99404e+02 1.23398e+01 1.86253e-04 DD step 199849999 load imb.: force 22.2% Step Time Lambda 199850000 3997000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02256e+03 1.20739e+04 2.61062e+01 4.87613e+01 -8.91101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50101e+04 -1.51207e+04 -1.24070e+05 3.05266e+04 -9.35429e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 -4.09523e+01 1.87030e-04 DD step 199854999 load imb.: force 22.6% Step Time Lambda 199855000 3997100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03372e+03 1.19945e+04 2.10970e+01 6.79345e+01 -8.89174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44191e+04 -1.51626e+04 -1.23382e+05 3.09371e+04 -9.24449e+04 Temperature Pressure (bar) Constr. rmsd 3.03001e+02 -2.68280e+01 1.99349e-04 DD step 199859999 load imb.: force 20.4% Step Time Lambda 199860000 3997200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00080e+03 1.20132e+04 1.97876e+01 5.91655e+01 -8.93279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40869e+04 -1.50209e+04 -1.23343e+05 3.06429e+04 -9.26998e+04 Temperature Pressure (bar) Constr. rmsd 3.00120e+02 3.97415e+01 1.97137e-04 DD step 199864999 load imb.: force 19.2% Step Time Lambda 199865000 3997300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06743e+03 1.17878e+04 1.61713e+01 8.53357e+01 -8.95678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35007e+04 -1.50416e+04 -1.23153e+05 3.08972e+04 -9.22561e+04 Temperature Pressure (bar) Constr. rmsd 3.02610e+02 -7.24133e+01 1.90496e-04 Writing checkpoint, step 199867560 at Wed Apr 8 07:22:38 2015 DD step 199869999 load imb.: force 20.4% Step Time Lambda 199870000 3997400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08978e+03 1.18991e+04 3.38775e+01 6.12966e+01 -8.95280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36770e+04 -1.49149e+04 -1.23036e+05 3.09970e+04 -9.20388e+04 Temperature Pressure (bar) Constr. rmsd 3.03588e+02 -3.43853e+01 2.00280e-04 DD step 199874999 load imb.: force 23.9% Step Time Lambda 199875000 3997500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08220e+03 1.17966e+04 1.06213e+01 8.06361e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43135e+04 -1.49318e+04 -1.23529e+05 3.06279e+04 -9.29012e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 1.50142e+02 2.05198e-04 DD step 199879999 load imb.: force 20.7% Step Time Lambda 199880000 3997600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98895e+03 1.19756e+04 1.76394e+01 4.15066e+01 -8.95967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43057e+04 -1.49564e+04 -1.23835e+05 3.08001e+04 -9.30350e+04 Temperature Pressure (bar) Constr. rmsd 3.01660e+02 6.76528e+01 1.98386e-04 DD step 199884999 load imb.: force 21.7% Step Time Lambda 199885000 3997700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06502e+03 1.19511e+04 3.49194e+01 4.03055e+01 -8.90939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39861e+04 -1.48786e+04 -1.22867e+05 3.07837e+04 -9.20836e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 1.84815e+01 1.93173e-04 DD step 199889999 load imb.: force 24.8% Step Time Lambda 199890000 3997800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08610e+03 1.19410e+04 1.29595e+01 5.24993e+01 -8.93498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40502e+04 -1.50796e+04 -1.23387e+05 3.03459e+04 -9.30412e+04 Temperature Pressure (bar) Constr. rmsd 2.97211e+02 2.93435e+01 1.95430e-04 DD step 199894999 load imb.: force 22.4% Step Time Lambda 199895000 3997900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03255e+03 1.21078e+04 2.67006e+01 6.85778e+01 -8.98660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.50686e+04 -1.24055e+05 3.04283e+04 -9.36263e+04 Temperature Pressure (bar) Constr. rmsd 2.98018e+02 7.34106e+00 1.93737e-04 DD step 199899999 load imb.: force 17.2% Step Time Lambda 199900000 3998000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06954e+03 1.19802e+04 2.50353e+01 6.02933e+01 -8.88924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37494e+04 -1.50817e+04 -1.22588e+05 3.04320e+04 -9.21564e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 -1.62987e+01 1.86665e-04 DD step 199904999 load imb.: force 23.4% Step Time Lambda 199905000 3998100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98830e+03 1.18742e+04 1.12755e+01 7.76313e+01 -8.89933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38366e+04 -1.50001e+04 -1.22878e+05 3.09727e+04 -9.19058e+04 Temperature Pressure (bar) Constr. rmsd 3.03350e+02 5.69701e-01 1.96159e-04 DD step 199909999 load imb.: force 23.3% Step Time Lambda 199910000 3998200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24061e+03 1.17667e+04 2.95387e+01 5.19893e+01 -8.90738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41128e+04 -1.49329e+04 -1.23031e+05 3.07577e+04 -9.22730e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 -2.75375e+01 1.91770e-04 DD step 199914999 load imb.: force 22.5% Step Time Lambda 199915000 3998300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91643e+03 1.17471e+04 2.74968e+01 9.16665e+01 -8.89756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38606e+04 -1.47793e+04 -1.22833e+05 3.03908e+04 -9.24419e+04 Temperature Pressure (bar) Constr. rmsd 2.97651e+02 6.33058e+01 1.87953e-04 DD step 199919999 load imb.: force 21.0% Step Time Lambda 199920000 3998400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02223e+03 1.20315e+04 1.90384e+01 7.72532e+01 -8.90578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36390e+04 -1.48873e+04 -1.22434e+05 3.04164e+04 -9.20176e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 -2.97658e+01 1.95724e-04 DD step 199924999 load imb.: force 19.4% Step Time Lambda 199925000 3998500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10816e+03 1.19913e+04 1.23801e+01 6.48756e+01 -8.96337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37151e+04 -1.50523e+04 -1.23224e+05 3.04029e+04 -9.28215e+04 Temperature Pressure (bar) Constr. rmsd 2.97769e+02 -1.72872e+00 2.00077e-04 DD step 199929999 load imb.: force 22.3% Step Time Lambda 199930000 3998600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18451e+03 1.19876e+04 3.78063e+01 5.19477e+01 -8.90873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42362e+04 -1.50786e+04 -1.23140e+05 3.02875e+04 -9.28528e+04 Temperature Pressure (bar) Constr. rmsd 2.96639e+02 -2.27162e+01 1.97656e-04 DD step 199934999 load imb.: force 21.6% Step Time Lambda 199935000 3998700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16095e+03 1.18663e+04 2.23748e+01 5.27531e+01 -8.91053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42169e+04 -1.49832e+04 -1.23203e+05 3.00393e+04 -9.31638e+04 Temperature Pressure (bar) Constr. rmsd 2.94208e+02 7.75457e+00 2.08052e-04 DD step 199939999 load imb.: force 21.9% Step Time Lambda 199940000 3998800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18580e+03 1.20575e+04 1.22538e+01 5.25674e+01 -8.94477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44110e+04 -1.50802e+04 -1.23631e+05 3.05677e+04 -9.30631e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 1.33388e+00 2.08996e-04 DD step 199944999 load imb.: force 21.1% Step Time Lambda 199945000 3998900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01786e+03 1.19860e+04 2.90286e+01 3.63488e+01 -8.96284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42860e+04 -1.49984e+04 -1.23844e+05 3.07310e+04 -9.31126e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 2.71427e+01 1.91221e-04 DD step 199949999 load imb.: force 21.4% Step Time Lambda 199950000 3999000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97212e+03 1.20323e+04 1.48549e+01 5.00354e+01 -8.86307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42533e+04 -1.50914e+04 -1.22906e+05 3.02958e+04 -9.26103e+04 Temperature Pressure (bar) Constr. rmsd 2.96720e+02 1.38037e+01 1.96026e-04 DD step 199954999 load imb.: force 21.0% Step Time Lambda 199955000 3999100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16446e+03 1.20026e+04 2.59182e+01 5.24522e+01 -8.94651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38132e+04 -1.51131e+04 -1.23146e+05 3.11452e+04 -9.20009e+04 Temperature Pressure (bar) Constr. rmsd 3.05039e+02 7.59532e+01 2.04222e-04 DD step 199959999 load imb.: force 21.0% Step Time Lambda 199960000 3999200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16068e+03 1.18172e+04 1.11880e+01 6.56929e+01 -8.93530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38109e+04 -1.49153e+04 -1.23024e+05 3.01945e+04 -9.28299e+04 Temperature Pressure (bar) Constr. rmsd 2.95728e+02 -9.70902e+01 1.95937e-04 DD step 199964999 load imb.: force 26.0% Step Time Lambda 199965000 3999300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05728e+03 1.20355e+04 1.32787e+01 4.24930e+01 -8.91525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41596e+04 -1.50680e+04 -1.23232e+05 3.11740e+04 -9.20577e+04 Temperature Pressure (bar) Constr. rmsd 3.05321e+02 -2.22958e+01 2.04762e-04 DD step 199969999 load imb.: force 22.2% Step Time Lambda 199970000 3999400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00445e+03 1.21162e+04 2.01666e+01 5.33028e+01 -8.91287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41534e+04 -1.50586e+04 -1.23146e+05 3.07051e+04 -9.24414e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 1.67232e+01 2.03191e-04 DD step 199974999 load imb.: force 19.6% Step Time Lambda 199975000 3999500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14141e+03 1.18965e+04 1.69247e+01 6.09697e+01 -8.95559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36347e+04 -1.49484e+04 -1.23023e+05 3.04105e+04 -9.26127e+04 Temperature Pressure (bar) Constr. rmsd 2.97843e+02 -2.18645e+01 2.01556e-04 DD step 199979999 load imb.: force 20.8% Step Time Lambda 199980000 3999600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92723e+03 1.20011e+04 1.66925e+01 6.74463e+01 -8.91048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38666e+04 -1.50305e+04 -1.22989e+05 3.09245e+04 -9.20650e+04 Temperature Pressure (bar) Constr. rmsd 3.02878e+02 3.47632e+01 1.97157e-04 DD step 199984999 load imb.: force 20.2% Step Time Lambda 199985000 3999700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24019e+03 1.19666e+04 1.24489e+01 7.44545e+01 -8.92353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45862e+04 -1.50534e+04 -1.23581e+05 3.06015e+04 -9.29798e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 3.99719e+01 2.05010e-04 DD step 199989999 load imb.: force 21.7% Step Time Lambda 199990000 3999800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06506e+03 1.18321e+04 3.15626e+01 5.66007e+01 -8.90044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35961e+04 -1.50298e+04 -1.22645e+05 3.07165e+04 -9.19285e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 -3.97370e+01 1.94827e-04 DD step 199994999 load imb.: force 23.1% Step Time Lambda 199995000 3999900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80232e+03 1.19068e+04 2.24036e+01 6.78673e+01 -8.94525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37655e+04 -1.49335e+04 -1.23352e+05 3.09794e+04 -9.23728e+04 Temperature Pressure (bar) Constr. rmsd 3.03415e+02 3.42944e+00 2.06501e-04 DD step 199999999 load imb.: force 22.1% Step Time Lambda 200000000 4000000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22678e+03 1.19170e+04 1.34272e+01 3.29017e+01 -8.99134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38248e+04 -1.50384e+04 -1.23586e+05 3.10498e+04 -9.25366e+04 Temperature Pressure (bar) Constr. rmsd 3.04105e+02 8.65395e+00 2.01453e-04 DD step 200004999 load imb.: force 21.9% Step Time Lambda 200005000 4000100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00814e+03 1.21141e+04 1.95443e+01 5.99300e+01 -8.93562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45547e+04 -1.50385e+04 -1.23748e+05 3.09777e+04 -9.27700e+04 Temperature Pressure (bar) Constr. rmsd 3.03399e+02 -2.06285e+01 2.10213e-04 DD step 200009999 load imb.: force 22.0% Step Time Lambda 200010000 4000200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89617e+03 1.20868e+04 2.47478e+01 5.22175e+01 -8.94398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38969e+04 -1.48890e+04 -1.23166e+05 3.04118e+04 -9.27541e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 -3.05348e+01 1.87389e-04 DD step 200014999 load imb.: force 23.9% Step Time Lambda 200015000 4000300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04546e+03 1.17314e+04 3.00607e+01 5.10654e+01 -8.92110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39004e+04 -1.50136e+04 -1.23267e+05 3.02435e+04 -9.30236e+04 Temperature Pressure (bar) Constr. rmsd 2.96208e+02 3.42782e+01 1.84558e-04 DD step 200019999 load imb.: force 24.3% Step Time Lambda 200020000 4000400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17813e+03 1.16573e+04 1.92818e+01 4.31657e+01 -8.95851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37644e+04 -1.48965e+04 -1.23348e+05 3.06673e+04 -9.26809e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 1.31862e+01 1.92047e-04 DD step 200024999 load imb.: force 18.4% Step Time Lambda 200025000 4000500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92026e+03 1.16778e+04 2.02584e+01 6.05432e+01 -8.96579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39670e+04 -1.49436e+04 -1.23890e+05 3.10195e+04 -9.28702e+04 Temperature Pressure (bar) Constr. rmsd 3.03808e+02 -4.03521e-01 1.91665e-04 DD step 200029999 load imb.: force 23.2% Step Time Lambda 200030000 4000600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19294e+03 1.20548e+04 2.54988e+01 4.89462e+01 -8.94419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36340e+04 -1.51436e+04 -1.22897e+05 3.12008e+04 -9.16965e+04 Temperature Pressure (bar) Constr. rmsd 3.05584e+02 -9.44113e+01 2.09230e-04 DD step 200034999 load imb.: force 20.9% Step Time Lambda 200035000 4000700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80969e+03 1.18630e+04 2.52791e+01 5.36572e+01 -8.93290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38008e+04 -1.48752e+04 -1.23253e+05 3.09607e+04 -9.22926e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 -6.39911e+00 1.94348e-04 DD step 200039999 load imb.: force 23.1% Step Time Lambda 200040000 4000800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98403e+03 1.18830e+04 2.48445e+01 5.63186e+01 -8.98016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33324e+04 -1.49948e+04 -1.23181e+05 3.07035e+04 -9.24771e+04 Temperature Pressure (bar) Constr. rmsd 3.00713e+02 -2.99576e+01 1.89430e-04 DD step 200044999 load imb.: force 19.7% Step Time Lambda 200045000 4000900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11041e+03 1.17264e+04 1.31231e+01 5.63577e+01 -8.98447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34847e+04 -1.49222e+04 -1.23345e+05 3.06824e+04 -9.26629e+04 Temperature Pressure (bar) Constr. rmsd 3.00507e+02 -4.08464e+00 1.95233e-04 DD step 200049999 load imb.: force 24.3% Step Time Lambda 200050000 4001000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91726e+03 1.19137e+04 1.67139e+01 5.42733e+01 -8.97046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39688e+04 -1.49442e+04 -1.23716e+05 3.07894e+04 -9.29262e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 8.23539e+00 2.06418e-04 DD step 200054999 load imb.: force 20.8% Step Time Lambda 200055000 4001100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98439e+03 1.19346e+04 1.31435e+01 7.89631e+01 -8.91256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38535e+04 -1.50912e+04 -1.23059e+05 3.06713e+04 -9.23880e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 3.63264e+01 1.84157e-04 DD step 200059999 load imb.: force 21.0% Step Time Lambda 200060000 4001200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13331e+03 1.19743e+04 1.85533e+01 7.86647e+01 -8.94348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44105e+04 -1.51856e+04 -1.23826e+05 3.03363e+04 -9.34898e+04 Temperature Pressure (bar) Constr. rmsd 2.97117e+02 -2.60942e-01 1.90980e-04 DD step 200064999 load imb.: force 20.1% Step Time Lambda 200065000 4001300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15942e+03 1.16256e+04 1.68569e+01 6.00189e+01 -8.93524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38469e+04 -1.50470e+04 -1.23384e+05 3.06106e+04 -9.27739e+04 Temperature Pressure (bar) Constr. rmsd 2.99803e+02 5.44661e+01 1.93259e-04 DD step 200069999 load imb.: force 22.2% Step Time Lambda 200070000 4001400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10282e+03 1.17087e+04 6.85088e+00 6.68411e+01 -8.92577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30252e+04 -1.48647e+04 -1.22262e+05 3.05610e+04 -9.17014e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 -6.86428e+01 1.99327e-04 DD step 200074999 load imb.: force 20.1% Step Time Lambda 200075000 4001500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29613e+03 1.18401e+04 1.02688e+01 7.00383e+01 -8.93872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40344e+04 -1.50862e+04 -1.23291e+05 3.09723e+04 -9.23189e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 -5.13378e+01 1.93918e-04 DD step 200079999 load imb.: force 21.5% Step Time Lambda 200080000 4001600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14768e+03 1.19315e+04 1.07316e+01 4.97688e+01 -8.99134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38016e+04 -1.50572e+04 -1.23632e+05 3.02142e+04 -9.34183e+04 Temperature Pressure (bar) Constr. rmsd 2.95921e+02 -3.15906e+01 1.93540e-04 DD step 200084999 load imb.: force 21.9% Step Time Lambda 200085000 4001700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03242e+03 1.19341e+04 2.43490e+01 7.12326e+01 -8.90159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38796e+04 -1.50027e+04 -1.22836e+05 3.06628e+04 -9.21734e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 -3.93218e+01 1.85235e-04 DD step 200089999 load imb.: force 23.0% Step Time Lambda 200090000 4001800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14111e+03 1.17231e+04 8.33514e+00 5.92972e+01 -8.94551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42084e+04 -1.50185e+04 -1.23750e+05 3.07801e+04 -9.29701e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 1.08224e+02 1.95671e-04 DD step 200094999 load imb.: force 22.3% Step Time Lambda 200095000 4001900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09105e+03 1.19797e+04 2.12182e+01 5.07641e+01 -9.01094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36282e+04 -1.50737e+04 -1.23669e+05 3.07051e+04 -9.29636e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 1.02467e+01 2.05986e-04 DD step 200099999 load imb.: force 20.6% Step Time Lambda 200100000 4002000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20283e+03 1.18705e+04 1.82193e+01 5.44008e+01 -8.94850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39673e+04 -1.50675e+04 -1.23374e+05 3.13384e+04 -9.20353e+04 Temperature Pressure (bar) Constr. rmsd 3.06932e+02 1.57333e+01 2.05595e-04 DD step 200104999 load imb.: force 21.9% Step Time Lambda 200105000 4002100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92773e+03 1.18481e+04 1.26186e+01 5.88644e+01 -8.98562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37563e+04 -1.50865e+04 -1.23852e+05 3.07941e+04 -9.30576e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 3.00713e+01 1.84801e-04 DD step 200109999 load imb.: force 24.3% Step Time Lambda 200110000 4002200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00195e+03 1.14142e+04 1.60752e+01 7.13453e+01 -8.92299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34353e+04 -1.47998e+04 -1.22961e+05 3.07363e+04 -9.22251e+04 Temperature Pressure (bar) Constr. rmsd 3.01034e+02 -5.47810e+01 1.87982e-04 DD step 200114999 load imb.: force 24.0% Step Time Lambda 200115000 4002300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05246e+03 1.18279e+04 3.04485e+01 7.41082e+01 -8.94072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42860e+04 -1.49624e+04 -1.23671e+05 3.08388e+04 -9.28319e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 1.07991e+02 2.02069e-04 DD step 200119999 load imb.: force 23.2% Step Time Lambda 200120000 4002400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11318e+03 1.19480e+04 6.00173e+00 4.34263e+01 -8.95841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40928e+04 -1.51146e+04 -1.23681e+05 3.06158e+04 -9.30651e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 -3.78099e+01 1.99407e-04 DD step 200124999 load imb.: force 23.0% Step Time Lambda 200125000 4002500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97924e+03 1.17277e+04 1.72233e+01 7.11498e+01 -8.94818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36933e+04 -1.49155e+04 -1.23295e+05 3.07715e+04 -9.25239e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 9.65952e+00 1.84526e-04 DD step 200129999 load imb.: force 25.0% Step Time Lambda 200130000 4002600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37809e+03 1.20613e+04 1.13740e+01 5.31360e+01 -8.91703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44557e+04 -1.53123e+04 -1.23434e+05 3.04492e+04 -9.29851e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 -2.61323e+01 1.93398e-04 DD step 200134999 load imb.: force 23.2% Step Time Lambda 200135000 4002700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25273e+03 1.18716e+04 2.13685e+01 6.52541e+01 -8.97017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39934e+04 -1.49627e+04 -1.23447e+05 3.07923e+04 -9.26545e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 7.10027e+01 1.97762e-04 DD step 200139999 load imb.: force 23.9% Step Time Lambda 200140000 4002800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94872e+03 1.21058e+04 1.39633e+01 6.98340e+01 -8.88468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42845e+04 -1.50419e+04 -1.23035e+05 3.04931e+04 -9.25419e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 2.18545e+01 1.92433e-04 DD step 200144999 load imb.: force 23.9% Step Time Lambda 200145000 4002900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87036e+03 1.19991e+04 1.42114e+01 5.51994e+01 -8.91142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46493e+04 -1.48995e+04 -1.23724e+05 3.07652e+04 -9.29590e+04 Temperature Pressure (bar) Constr. rmsd 3.01318e+02 6.16127e+01 2.05794e-04 DD step 200149999 load imb.: force 20.4% Step Time Lambda 200150000 4003000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09823e+03 1.18135e+04 2.76571e+01 7.00173e+01 -8.94262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35207e+04 -1.48872e+04 -1.22825e+05 3.09240e+04 -9.19008e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 -5.23909e+01 2.03030e-04 DD step 200154999 load imb.: force 22.0% Step Time Lambda 200155000 4003100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24819e+03 1.18570e+04 1.04497e+01 8.10742e+01 -8.88076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36946e+04 -1.50990e+04 -1.22404e+05 3.02395e+04 -9.21650e+04 Temperature Pressure (bar) Constr. rmsd 2.96169e+02 4.10737e+01 1.87461e-04 DD step 200159999 load imb.: force 23.5% Step Time Lambda 200160000 4003200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93747e+03 1.17352e+04 2.21288e+01 6.09183e+01 -8.93707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37888e+04 -1.47909e+04 -1.23195e+05 3.06076e+04 -9.25870e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 3.90494e+01 2.06471e-04 DD step 200164999 load imb.: force 20.5% Step Time Lambda 200165000 4003300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93783e+03 1.17201e+04 7.97807e+00 5.78749e+01 -8.94051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39792e+04 -1.49652e+04 -1.23626e+05 3.07474e+04 -9.28783e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 -5.84622e+00 1.93515e-04 DD step 200169999 load imb.: force 22.6% Step Time Lambda 200170000 4003400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07024e+03 1.18212e+04 1.72036e+01 4.29579e+01 -8.91997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46930e+04 -1.49550e+04 -1.23896e+05 3.11862e+04 -9.27099e+04 Temperature Pressure (bar) Constr. rmsd 3.05441e+02 1.40684e+01 2.08101e-04 DD step 200174999 load imb.: force 22.1% Step Time Lambda 200175000 4003500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09872e+03 1.18201e+04 2.36545e+01 4.81687e+01 -8.91946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39616e+04 -1.51198e+04 -1.23285e+05 3.03051e+04 -9.29803e+04 Temperature Pressure (bar) Constr. rmsd 2.96811e+02 1.99572e+01 1.88019e-04 DD step 200179999 load imb.: force 21.9% Step Time Lambda 200180000 4003600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94746e+03 1.19964e+04 1.07871e+01 3.54317e+01 -8.92957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36544e+04 -1.51622e+04 -1.23122e+05 3.06277e+04 -9.24945e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 -8.98724e+01 1.96183e-04 DD step 200184999 load imb.: force 22.9% Step Time Lambda 200185000 4003700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02078e+03 1.17913e+04 2.00894e+01 5.95926e+01 -8.92426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37511e+04 -1.49271e+04 -1.23029e+05 3.06947e+04 -9.23343e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 8.65702e+01 1.90817e-04 DD step 200189999 load imb.: force 19.9% Step Time Lambda 200190000 4003800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04416e+03 1.18278e+04 8.67161e+00 5.82611e+01 -8.98193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34818e+04 -1.50322e+04 -1.23394e+05 3.09145e+04 -9.24798e+04 Temperature Pressure (bar) Constr. rmsd 3.02780e+02 -7.74731e+01 2.00792e-04 DD step 200194999 load imb.: force 20.0% Step Time Lambda 200195000 4003900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06948e+03 1.18943e+04 2.08602e+01 5.34820e+01 -8.96642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39406e+04 -1.50479e+04 -1.23615e+05 3.05596e+04 -9.30549e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 -4.68308e+01 1.95039e-04 DD step 200199999 load imb.: force 21.7% Step Time Lambda 200200000 4004000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24749e+03 1.19189e+04 1.83699e+01 4.57042e+01 -8.89978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42450e+04 -1.51497e+04 -1.23162e+05 3.07120e+04 -9.24499e+04 Temperature Pressure (bar) Constr. rmsd 3.00797e+02 -7.27019e+01 1.99387e-04 DD step 200204999 load imb.: force 26.4% Step Time Lambda 200205000 4004100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21933e+03 1.18959e+04 2.86825e+01 7.24614e+01 -8.89368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36781e+04 -1.50754e+04 -1.22474e+05 3.09330e+04 -9.15409e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 -3.20266e+01 1.98065e-04 DD step 200209999 load imb.: force 22.3% Step Time Lambda 200210000 4004200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02354e+03 1.19365e+04 1.18447e+01 6.21064e+01 -8.87173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38088e+04 -1.50694e+04 -1.22561e+05 3.14212e+04 -9.11402e+04 Temperature Pressure (bar) Constr. rmsd 3.07743e+02 9.93045e+01 2.08354e-04 DD step 200214999 load imb.: force 22.7% Step Time Lambda 200215000 4004300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99967e+03 1.16253e+04 3.19702e+01 5.15049e+01 -8.98684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36422e+04 -1.49037e+04 -1.23706e+05 3.09747e+04 -9.27312e+04 Temperature Pressure (bar) Constr. rmsd 3.03370e+02 1.04004e+02 1.98883e-04 DD step 200219999 load imb.: force 21.5% Step Time Lambda 200220000 4004400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85723e+03 1.19134e+04 2.12492e+01 4.61277e+01 -8.94124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37674e+04 -1.49410e+04 -1.23283e+05 3.08104e+04 -9.24725e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 4.12708e+01 1.95352e-04 DD step 200224999 load imb.: force 21.7% Step Time Lambda 200225000 4004500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11308e+03 1.19857e+04 2.58488e+01 4.90702e+01 -8.92455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34088e+04 -1.48834e+04 -1.22364e+05 3.02853e+04 -9.20787e+04 Temperature Pressure (bar) Constr. rmsd 2.96617e+02 -3.53762e+01 2.01775e-04 DD step 200229999 load imb.: force 23.2% Step Time Lambda 200230000 4004600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88351e+03 1.20257e+04 1.86444e+01 6.10191e+01 -8.91234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36506e+04 -1.51028e+04 -1.22888e+05 3.06389e+04 -9.22490e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 3.29134e+01 2.08850e-04 DD step 200234999 load imb.: force 21.9% Step Time Lambda 200235000 4004700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94939e+03 1.16273e+04 2.86669e+01 3.92184e+01 -8.95445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36041e+04 -1.48785e+04 -1.23382e+05 3.09592e+04 -9.24233e+04 Temperature Pressure (bar) Constr. rmsd 3.03218e+02 -3.05487e+01 2.03975e-04 DD step 200239999 load imb.: force 24.1% Step Time Lambda 200240000 4004800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02933e+03 1.20010e+04 2.07843e+01 7.72058e+01 -8.92357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40619e+04 -1.49896e+04 -1.23159e+05 3.09128e+04 -9.22462e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 5.20170e+01 2.09391e-04 DD step 200244999 load imb.: force 22.6% Step Time Lambda 200245000 4004900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10166e+03 1.19536e+04 1.16112e+01 7.91134e+01 -8.90823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42319e+04 -1.51051e+04 -1.23273e+05 3.06837e+04 -9.25896e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 1.76776e+01 1.97008e-04 DD step 200249999 load imb.: force 21.4% Step Time Lambda 200250000 4005000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02839e+03 1.20137e+04 2.57358e+01 4.89927e+01 -9.00136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38694e+04 -1.50413e+04 -1.23808e+05 3.01749e+04 -9.36326e+04 Temperature Pressure (bar) Constr. rmsd 2.95536e+02 -2.27918e+01 1.84933e-04 DD step 200254999 load imb.: force 21.9% Step Time Lambda 200255000 4005100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02690e+03 1.18492e+04 9.02438e+00 4.11951e+01 -8.90921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36091e+04 -1.49456e+04 -1.22721e+05 3.01763e+04 -9.25442e+04 Temperature Pressure (bar) Constr. rmsd 2.95550e+02 1.57957e+01 1.98799e-04 DD step 200259999 load imb.: force 23.1% Step Time Lambda 200260000 4005200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95228e+03 1.15726e+04 1.12855e+01 5.23659e+01 -8.91071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31224e+04 -1.48559e+04 -1.22497e+05 3.02079e+04 -9.22891e+04 Temperature Pressure (bar) Constr. rmsd 2.95859e+02 6.72008e+01 1.93714e-04 DD step 200264999 load imb.: force 21.7% Step Time Lambda 200265000 4005300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92959e+03 1.20772e+04 2.37374e+01 6.39350e+01 -8.86374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42408e+04 -1.50276e+04 -1.22811e+05 3.07449e+04 -9.20663e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 1.73459e+01 2.03665e-04 DD step 200269999 load imb.: force 23.4% Step Time Lambda 200270000 4005400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14924e+03 1.18626e+04 1.72891e+01 6.82733e+01 -8.93085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40562e+04 -1.51651e+04 -1.23432e+05 3.07613e+04 -9.26711e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 -8.69273e+01 1.93299e-04 DD step 200274999 load imb.: force 20.1% Step Time Lambda 200275000 4005500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06865e+03 1.15961e+04 3.38604e+01 8.57884e+01 -8.93652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34567e+04 -1.50071e+04 -1.23045e+05 3.04847e+04 -9.25599e+04 Temperature Pressure (bar) Constr. rmsd 2.98570e+02 5.54322e+01 2.11708e-04 DD step 200279999 load imb.: force 21.8% Step Time Lambda 200280000 4005600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05767e+03 1.19890e+04 1.44874e+01 6.13386e+01 -8.86838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40826e+04 -1.49956e+04 -1.22640e+05 3.04973e+04 -9.21423e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 2.12200e+01 1.95980e-04 DD step 200284999 load imb.: force 23.1% Step Time Lambda 200285000 4005700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02807e+03 1.19079e+04 2.82793e+01 4.36932e+01 -8.93694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40743e+04 -1.52001e+04 -1.23636e+05 3.06333e+04 -9.30026e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 -3.28380e+01 1.96647e-04 DD step 200289999 load imb.: force 22.6% Step Time Lambda 200290000 4005800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95805e+03 1.19034e+04 1.97633e+01 4.11728e+01 -8.86068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43539e+04 -1.49715e+04 -1.23010e+05 3.14523e+04 -9.15575e+04 Temperature Pressure (bar) Constr. rmsd 3.08048e+02 4.50227e+01 2.05427e-04 DD step 200294999 load imb.: force 23.5% Step Time Lambda 200295000 4005900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13362e+03 1.19469e+04 1.21536e+01 1.08005e+02 -8.95371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.51504e+04 -1.24176e+05 3.04800e+04 -9.36959e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 2.82272e+01 2.02240e-04 DD step 200299999 load imb.: force 22.2% Step Time Lambda 200300000 4006000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99341e+03 1.20939e+04 1.12886e+01 3.32728e+01 -8.91778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37163e+04 -1.50244e+04 -1.22787e+05 3.07495e+04 -9.20372e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 -1.67896e+01 1.93001e-04 DD step 200304999 load imb.: force 25.8% Step Time Lambda 200305000 4006100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14566e+03 1.18455e+04 1.46986e+01 5.37636e+01 -8.91442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.48155e+04 -1.22867e+05 3.08121e+04 -9.20546e+04 Temperature Pressure (bar) Constr. rmsd 3.01777e+02 -4.68137e+01 1.96813e-04 DD step 200309999 load imb.: force 21.0% Step Time Lambda 200310000 4006200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89667e+03 1.18150e+04 2.46041e+01 4.40144e+01 -8.96170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42122e+04 -1.48420e+04 -1.23891e+05 3.04672e+04 -9.34238e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 4.79318e+01 1.94813e-04 DD step 200314999 load imb.: force 20.4% Step Time Lambda 200315000 4006300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06434e+03 1.17487e+04 1.52219e+01 6.28201e+01 -8.97575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37383e+04 -1.49713e+04 -1.23576e+05 3.06401e+04 -9.29358e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -1.46437e+01 2.08697e-04 DD step 200319999 load imb.: force 23.2% Step Time Lambda 200320000 4006400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01155e+03 1.18912e+04 1.07525e+01 7.11850e+01 -8.94565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35111e+04 -1.50014e+04 -1.22984e+05 3.04412e+04 -9.25431e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 4.75911e+01 1.98467e-04 Writing checkpoint, step 200324560 at Wed Apr 8 07:37:38 2015 DD step 200324999 load imb.: force 19.4% Step Time Lambda 200325000 4006500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16727e+03 1.19911e+04 1.72573e+01 5.24197e+01 -8.93919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40073e+04 -1.50679e+04 -1.23239e+05 3.08072e+04 -9.24317e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 -8.06322e+00 2.08361e-04 DD step 200329999 load imb.: force 20.2% Step Time Lambda 200330000 4006600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07715e+03 1.18540e+04 5.57250e+00 5.36643e+01 -8.94275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35200e+04 -1.49408e+04 -1.22898e+05 3.09226e+04 -9.19754e+04 Temperature Pressure (bar) Constr. rmsd 3.02859e+02 5.40886e+01 1.92984e-04 DD step 200334999 load imb.: force 21.5% Step Time Lambda 200335000 4006700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95559e+03 1.18163e+04 1.99678e+01 6.76826e+01 -8.90274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40173e+04 -1.50062e+04 -1.23191e+05 3.04170e+04 -9.27743e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -3.82174e+01 2.04069e-04 DD step 200339999 load imb.: force 22.3% Step Time Lambda 200340000 4006800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06500e+03 1.19329e+04 7.24837e+00 4.81984e+01 -8.95817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41515e+04 -1.49533e+04 -1.23633e+05 3.04005e+04 -9.32327e+04 Temperature Pressure (bar) Constr. rmsd 2.97745e+02 -4.19590e+01 1.87418e-04 DD step 200344999 load imb.: force 21.5% Step Time Lambda 200345000 4006900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99085e+03 1.18812e+04 1.75458e+01 7.78525e+01 -8.99312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40404e+04 -1.49657e+04 -1.23970e+05 3.05900e+04 -9.33799e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 6.49129e+00 2.02973e-04 DD step 200349999 load imb.: force 24.4% Step Time Lambda 200350000 4007000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07970e+03 1.19872e+04 1.86331e+01 5.84312e+01 -8.95835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38480e+04 -1.50511e+04 -1.23339e+05 3.04838e+04 -9.28548e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 6.65442e+01 1.92226e-04 DD step 200354999 load imb.: force 20.0% Step Time Lambda 200355000 4007100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98098e+03 1.20098e+04 2.36925e+01 7.27031e+01 -8.98202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41133e+04 -1.50290e+04 -1.23875e+05 3.04671e+04 -9.34082e+04 Temperature Pressure (bar) Constr. rmsd 2.98398e+02 -4.12288e+01 1.92687e-04 DD step 200359999 load imb.: force 23.6% Step Time Lambda 200360000 4007200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77281e+03 1.16991e+04 1.46959e+01 3.80597e+01 -8.93103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35490e+04 -1.48944e+04 -1.23229e+05 3.02420e+04 -9.29869e+04 Temperature Pressure (bar) Constr. rmsd 2.96194e+02 -8.89422e+01 1.94353e-04 DD step 200364999 load imb.: force 22.1% Step Time Lambda 200365000 4007300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08742e+03 1.18192e+04 1.09026e+01 5.87580e+01 -8.94182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39018e+04 -1.49814e+04 -1.23325e+05 3.03736e+04 -9.29516e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 3.40256e+01 1.89397e-04 DD step 200369999 load imb.: force 20.8% Step Time Lambda 200370000 4007400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00247e+03 1.20037e+04 1.91250e+01 4.79140e+01 -8.95500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41598e+04 -1.51433e+04 -1.23780e+05 3.09763e+04 -9.28035e+04 Temperature Pressure (bar) Constr. rmsd 3.03386e+02 -1.22107e+02 2.12113e-04 DD step 200374999 load imb.: force 21.5% Step Time Lambda 200375000 4007500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19224e+03 1.18816e+04 1.59253e+01 5.15874e+01 -8.93319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40898e+04 -1.49876e+04 -1.23268e+05 2.98516e+04 -9.34163e+04 Temperature Pressure (bar) Constr. rmsd 2.92370e+02 8.31935e+01 1.94051e-04 DD step 200379999 load imb.: force 22.5% Step Time Lambda 200380000 4007600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26319e+03 1.19341e+04 2.74850e+01 5.30465e+01 -8.92374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39639e+04 -1.50951e+04 -1.23019e+05 3.05592e+04 -9.24595e+04 Temperature Pressure (bar) Constr. rmsd 2.99300e+02 -1.94343e+01 1.94947e-04 DD step 200384999 load imb.: force 21.8% Step Time Lambda 200385000 4007700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12809e+03 1.18303e+04 1.86645e+01 9.29072e+01 -8.95716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37434e+04 -1.50292e+04 -1.23274e+05 3.03444e+04 -9.29298e+04 Temperature Pressure (bar) Constr. rmsd 2.97197e+02 1.04146e+02 2.00331e-04 DD step 200389999 load imb.: force 23.1% Step Time Lambda 200390000 4007800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01172e+03 1.19006e+04 1.07900e+01 6.11035e+01 -8.91111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34880e+04 -1.49949e+04 -1.22610e+05 3.03723e+04 -9.22374e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 -5.42031e+01 2.01917e-04 DD step 200394999 load imb.: force 25.3% Step Time Lambda 200395000 4007900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17394e+03 1.18288e+04 5.75909e+00 5.13119e+01 -8.96217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.50110e+04 -1.23526e+05 3.05160e+04 -9.30105e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 -4.98877e+01 1.80151e-04 DD step 200399999 load imb.: force 25.1% Step Time Lambda 200400000 4008000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94098e+03 1.18877e+04 2.40580e+01 7.21594e+01 -8.98221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37910e+04 -1.50003e+04 -1.23688e+05 3.07806e+04 -9.29078e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 9.20192e+01 2.05683e-04 DD step 200404999 load imb.: force 24.6% Step Time Lambda 200405000 4008100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92868e+03 1.19534e+04 1.93689e+01 5.67013e+01 -8.88468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40630e+04 -1.50143e+04 -1.22966e+05 3.03264e+04 -9.26396e+04 Temperature Pressure (bar) Constr. rmsd 2.97020e+02 -3.99981e+01 1.99074e-04 DD step 200409999 load imb.: force 23.9% Step Time Lambda 200410000 4008200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08089e+03 1.19417e+04 1.79721e+01 6.36780e+01 -8.93696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36952e+04 -1.50914e+04 -1.23052e+05 3.03729e+04 -9.26790e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 -3.55460e+01 1.93132e-04 DD step 200414999 load imb.: force 25.6% Step Time Lambda 200415000 4008300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01547e+03 1.19780e+04 1.87271e+01 5.58321e+01 -8.85305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40414e+04 -1.49288e+04 -1.22433e+05 3.05034e+04 -9.19292e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 7.12759e+00 1.98563e-04 DD step 200419999 load imb.: force 22.0% Step Time Lambda 200420000 4008400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99350e+03 1.19102e+04 1.38362e+01 6.41099e+01 -8.90666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40271e+04 -1.50797e+04 -1.23192e+05 3.03803e+04 -9.28114e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 -4.48949e+01 1.86237e-04 DD step 200424999 load imb.: force 22.3% Step Time Lambda 200425000 4008500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22318e+03 1.18776e+04 1.35694e+01 8.18091e+01 -8.94015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40803e+04 -1.51868e+04 -1.23472e+05 3.09912e+04 -9.24812e+04 Temperature Pressure (bar) Constr. rmsd 3.03532e+02 -2.67521e+01 1.93739e-04 DD step 200429999 load imb.: force 18.4% Step Time Lambda 200430000 4008600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16329e+03 1.17907e+04 3.17087e+01 6.53641e+01 -8.94391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32932e+04 -1.47496e+04 -1.22431e+05 3.12907e+04 -9.11401e+04 Temperature Pressure (bar) Constr. rmsd 3.06465e+02 -9.51427e+00 2.06452e-04 DD step 200434999 load imb.: force 21.2% Step Time Lambda 200435000 4008700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85144e+03 1.21630e+04 1.78958e+01 6.55957e+01 -8.90547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42116e+04 -1.49833e+04 -1.23152e+05 3.06559e+04 -9.24957e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -1.21458e+02 1.98902e-04 DD step 200439999 load imb.: force 23.9% Step Time Lambda 200440000 4008800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03934e+03 1.22670e+04 2.01360e+01 5.46697e+01 -8.88263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43927e+04 -1.52574e+04 -1.23095e+05 3.03900e+04 -9.27054e+04 Temperature Pressure (bar) Constr. rmsd 2.97642e+02 -5.96610e+01 1.97429e-04 DD step 200444999 load imb.: force 23.3% Step Time Lambda 200445000 4008900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20681e+03 1.16455e+04 1.04799e+01 5.53685e+01 -8.97496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35002e+04 -1.49298e+04 -1.23262e+05 3.06611e+04 -9.26004e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 6.99382e+01 2.06742e-04 DD step 200449999 load imb.: force 22.2% Step Time Lambda 200450000 4009000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88045e+03 1.19226e+04 2.43504e+01 6.24081e+01 -8.88275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37317e+04 -1.49999e+04 -1.22669e+05 3.05503e+04 -9.21190e+04 Temperature Pressure (bar) Constr. rmsd 2.99213e+02 -1.78461e+01 1.96673e-04 DD step 200454999 load imb.: force 21.7% Step Time Lambda 200455000 4009100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91312e+03 1.20315e+04 1.44411e+01 6.11864e+01 -8.90604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38847e+04 -1.50139e+04 -1.22939e+05 3.03753e+04 -9.25635e+04 Temperature Pressure (bar) Constr. rmsd 2.97499e+02 -3.78085e+01 2.00948e-04 DD step 200459999 load imb.: force 21.0% Step Time Lambda 200460000 4009200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99039e+03 1.14977e+04 8.19508e+00 5.06300e+01 -8.89440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33047e+04 -1.47736e+04 -1.22475e+05 3.01449e+04 -9.23305e+04 Temperature Pressure (bar) Constr. rmsd 2.95243e+02 1.39746e+01 1.91152e-04 DD step 200464999 load imb.: force 20.1% Step Time Lambda 200465000 4009300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04420e+03 1.18308e+04 2.12402e+01 6.03233e+01 -8.91600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34679e+04 -1.50115e+04 -1.22683e+05 3.05635e+04 -9.21194e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 3.35106e+01 2.02181e-04 DD step 200469999 load imb.: force 21.8% Step Time Lambda 200470000 4009400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99833e+03 1.19547e+04 1.18531e+01 4.48868e+01 -8.90659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39596e+04 -1.50109e+04 -1.23027e+05 3.02671e+04 -9.27596e+04 Temperature Pressure (bar) Constr. rmsd 2.96439e+02 -3.38980e+00 2.00194e-04 DD step 200474999 load imb.: force 21.1% Step Time Lambda 200475000 4009500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95903e+03 1.17960e+04 2.12277e+01 4.46086e+01 -8.88549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40612e+04 -1.49035e+04 -1.22999e+05 3.06702e+04 -9.23286e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 -5.44370e+01 1.82760e-04 DD step 200479999 load imb.: force 22.5% Step Time Lambda 200480000 4009600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05848e+03 1.18493e+04 2.17013e+01 5.72203e+01 -8.90560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36202e+04 -1.50306e+04 -1.22720e+05 3.09090e+04 -9.18111e+04 Temperature Pressure (bar) Constr. rmsd 3.02726e+02 -5.28033e+01 1.89987e-04 DD step 200484999 load imb.: force 24.2% Step Time Lambda 200485000 4009700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98113e+03 1.17757e+04 1.94861e+01 6.18226e+01 -8.91169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36563e+04 -1.50165e+04 -1.22952e+05 3.03414e+04 -9.26101e+04 Temperature Pressure (bar) Constr. rmsd 2.97167e+02 -7.11784e+01 1.84318e-04 DD step 200489999 load imb.: force 22.5% Step Time Lambda 200490000 4009800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13453e+03 1.19597e+04 1.25976e+01 6.84966e+01 -8.96625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39765e+04 -1.51127e+04 -1.23576e+05 3.05815e+04 -9.29949e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 3.13163e+01 1.97963e-04 DD step 200494999 load imb.: force 22.5% Step Time Lambda 200495000 4009900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16142e+03 1.18177e+04 2.55077e+01 7.03251e+01 -8.89924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39269e+04 -1.50181e+04 -1.22862e+05 3.13469e+04 -9.15155e+04 Temperature Pressure (bar) Constr. rmsd 3.07015e+02 1.55225e+02 1.93918e-04 DD step 200499999 load imb.: force 20.9% Step Time Lambda 200500000 4010000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96808e+03 1.19121e+04 2.18758e+01 4.21489e+01 -8.96009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42570e+04 -1.51295e+04 -1.24043e+05 3.11033e+04 -9.29398e+04 Temperature Pressure (bar) Constr. rmsd 3.04629e+02 -1.51032e+01 2.05364e-04 DD step 200504999 load imb.: force 25.5% Step Time Lambda 200505000 4010100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96555e+03 1.17916e+04 1.75807e+01 6.00496e+01 -8.92676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35256e+04 -1.50055e+04 -1.22964e+05 3.11645e+04 -9.17994e+04 Temperature Pressure (bar) Constr. rmsd 3.05229e+02 -2.00422e+01 2.02888e-04 DD step 200509999 load imb.: force 21.1% Step Time Lambda 200510000 4010200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17657e+03 1.17977e+04 2.05387e+01 7.66441e+01 -8.96470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.51045e+04 -1.23720e+05 3.04382e+04 -9.32816e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 1.94523e+00 2.07025e-04 DD step 200514999 load imb.: force 25.0% Step Time Lambda 200515000 4010300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16520e+03 1.17171e+04 2.38021e+01 3.70413e+01 -9.00811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34037e+04 -1.49851e+04 -1.23527e+05 3.07708e+04 -9.27559e+04 Temperature Pressure (bar) Constr. rmsd 3.01373e+02 7.78567e+01 1.89797e-04 DD step 200519999 load imb.: force 22.7% Step Time Lambda 200520000 4010400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02440e+03 1.18106e+04 1.77279e+01 3.50252e+01 -8.86928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42358e+04 -1.49867e+04 -1.23028e+05 3.09345e+04 -9.20931e+04 Temperature Pressure (bar) Constr. rmsd 3.02976e+02 6.21658e+01 1.84418e-04 DD step 200524999 load imb.: force 21.0% Step Time Lambda 200525000 4010500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06845e+03 1.17886e+04 2.81429e+01 7.31637e+01 -8.89465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39402e+04 -1.50288e+04 -1.22957e+05 3.03833e+04 -9.25737e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 -2.35478e+01 2.01013e-04 DD step 200529999 load imb.: force 23.3% Step Time Lambda 200530000 4010600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17217e+03 1.20518e+04 1.86616e+01 5.45066e+01 -8.95941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43618e+04 -1.51911e+04 -1.23850e+05 3.10690e+04 -9.27809e+04 Temperature Pressure (bar) Constr. rmsd 3.04293e+02 4.07011e+01 2.03542e-04 DD step 200534999 load imb.: force 22.5% Step Time Lambda 200535000 4010700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90724e+03 1.17753e+04 1.64536e+01 8.87596e+01 -8.96777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33607e+04 -1.48477e+04 -1.23098e+05 3.05442e+04 -9.25543e+04 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 -3.57761e+01 1.94984e-04 DD step 200539999 load imb.: force 24.2% Step Time Lambda 200540000 4010800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96506e+03 1.22433e+04 1.90945e+01 7.12647e+01 -8.96128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40949e+04 -1.51186e+04 -1.23528e+05 3.09667e+04 -9.25609e+04 Temperature Pressure (bar) Constr. rmsd 3.03291e+02 -5.97413e+01 1.95091e-04 DD step 200544999 load imb.: force 22.6% Step Time Lambda 200545000 4010900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06254e+03 1.19449e+04 2.84443e+01 5.19752e+01 -8.93592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.51647e+04 -1.23390e+05 3.06437e+04 -9.27460e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 8.36274e+00 2.03975e-04 DD step 200549999 load imb.: force 24.0% Step Time Lambda 200550000 4011000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01236e+03 1.18481e+04 1.43714e+01 6.18053e+01 -8.93058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43940e+04 -1.50047e+04 -1.23768e+05 3.05611e+04 -9.32068e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 6.38771e+01 1.90569e-04 DD step 200554999 load imb.: force 23.7% Step Time Lambda 200555000 4011100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95020e+03 1.18609e+04 2.19631e+01 6.67804e+01 -8.92884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40354e+04 -1.49977e+04 -1.23422e+05 3.09582e+04 -9.24634e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 -2.03731e+01 2.04850e-04 DD step 200559999 load imb.: force 23.2% Step Time Lambda 200560000 4011200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08546e+03 1.17912e+04 1.23900e+01 3.92285e+01 -8.95805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33353e+04 -1.48715e+04 -1.22859e+05 3.06340e+04 -9.22250e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 6.56654e+01 2.06935e-04 DD step 200564999 load imb.: force 26.5% Step Time Lambda 200565000 4011300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04268e+03 1.19947e+04 2.34973e+01 6.07260e+01 -8.94037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44429e+04 -1.50006e+04 -1.23725e+05 3.10205e+04 -9.27049e+04 Temperature Pressure (bar) Constr. rmsd 3.03819e+02 2.45877e+01 1.98183e-04 DD step 200569999 load imb.: force 21.5% Step Time Lambda 200570000 4011400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99017e+03 1.17914e+04 1.70980e+01 5.47831e+01 -8.95223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42950e+04 -1.50248e+04 -1.23989e+05 3.10723e+04 -9.29164e+04 Temperature Pressure (bar) Constr. rmsd 3.04326e+02 7.02911e+01 1.87269e-04 DD step 200574999 load imb.: force 25.2% Step Time Lambda 200575000 4011500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96413e+03 1.19518e+04 1.72148e+01 5.80951e+01 -8.90203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36007e+04 -1.50024e+04 -1.22632e+05 3.02868e+04 -9.23454e+04 Temperature Pressure (bar) Constr. rmsd 2.96632e+02 -2.62141e+01 1.93350e-04 DD step 200579999 load imb.: force 20.7% Step Time Lambda 200580000 4011600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15008e+03 1.19180e+04 1.38992e+01 7.82174e+01 -8.96016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40847e+04 -1.51047e+04 -1.23631e+05 3.05522e+04 -9.30785e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 -1.16771e+01 1.83627e-04 DD step 200584999 load imb.: force 21.5% Step Time Lambda 200585000 4011700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93554e+03 1.20263e+04 2.34800e+01 5.73138e+01 -8.92366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39386e+04 -1.50113e+04 -1.23144e+05 3.08692e+04 -9.22747e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 -1.02087e+02 1.94498e-04 DD step 200589999 load imb.: force 21.9% Step Time Lambda 200590000 4011800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95325e+03 1.17496e+04 3.06530e+01 5.77879e+01 -8.98784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39031e+04 -1.47922e+04 -1.23782e+05 3.11199e+04 -9.26624e+04 Temperature Pressure (bar) Constr. rmsd 3.04792e+02 -3.79460e+01 1.94483e-04 DD step 200594999 load imb.: force 25.3% Step Time Lambda 200595000 4011900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07415e+03 1.19746e+04 2.36666e+01 5.93133e+01 -8.91736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39482e+04 -1.49966e+04 -1.22987e+05 3.06675e+04 -9.23191e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -5.56284e+01 1.89829e-04 DD step 200599999 load imb.: force 21.4% Step Time Lambda 200600000 4012000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04700e+03 1.18034e+04 1.36969e+01 7.41004e+01 -8.91777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39829e+04 -1.49779e+04 -1.23200e+05 3.05285e+04 -9.26718e+04 Temperature Pressure (bar) Constr. rmsd 2.98999e+02 7.27784e+01 1.92456e-04 DD step 200604999 load imb.: force 23.2% Step Time Lambda 200605000 4012100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17364e+03 1.19690e+04 2.24577e+01 6.83914e+01 -8.90081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43987e+04 -1.51516e+04 -1.23325e+05 3.04521e+04 -9.28728e+04 Temperature Pressure (bar) Constr. rmsd 2.98251e+02 -1.98621e+00 1.97494e-04 DD step 200609999 load imb.: force 23.2% Step Time Lambda 200610000 4012200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84826e+03 1.21408e+04 2.13572e+01 6.72118e+01 -8.89916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42915e+04 -1.50350e+04 -1.23240e+05 3.07608e+04 -9.24797e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 -1.13672e+01 1.97294e-04 DD step 200614999 load imb.: force 21.5% Step Time Lambda 200615000 4012300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08465e+03 1.20561e+04 2.27784e+01 5.51051e+01 -8.94372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.50353e+04 -1.23463e+05 3.07233e+04 -9.27402e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -2.46262e+01 1.96961e-04 DD step 200619999 load imb.: force 19.8% Step Time Lambda 200620000 4012400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21642e+03 1.19564e+04 3.03052e+01 5.61720e+01 -8.90593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40846e+04 -1.50560e+04 -1.22941e+05 3.09693e+04 -9.19714e+04 Temperature Pressure (bar) Constr. rmsd 3.03317e+02 1.41255e+02 2.07239e-04 DD step 200624999 load imb.: force 23.6% Step Time Lambda 200625000 4012500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12556e+03 1.19974e+04 1.57569e+01 3.92145e+01 -8.96715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39560e+04 -1.50766e+04 -1.23526e+05 3.05827e+04 -9.29434e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -1.42058e+02 1.97548e-04 DD step 200629999 load imb.: force 22.2% Step Time Lambda 200630000 4012600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02528e+03 1.17484e+04 1.77918e+01 5.94480e+01 -8.93279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36044e+04 -1.49007e+04 -1.22982e+05 3.02501e+04 -9.27319e+04 Temperature Pressure (bar) Constr. rmsd 2.96273e+02 3.60902e+00 1.97035e-04 DD step 200634999 load imb.: force 22.2% Step Time Lambda 200635000 4012700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97773e+03 1.18128e+04 3.85243e+01 5.43374e+01 -8.91222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35582e+04 -1.48767e+04 -1.22674e+05 3.07352e+04 -9.19384e+04 Temperature Pressure (bar) Constr. rmsd 3.01024e+02 -2.82299e+01 1.91556e-04 DD step 200639999 load imb.: force 20.5% Step Time Lambda 200640000 4012800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99738e+03 1.20139e+04 2.21922e+01 7.21490e+01 -8.93240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43519e+04 -1.50600e+04 -1.23630e+05 3.09295e+04 -9.27006e+04 Temperature Pressure (bar) Constr. rmsd 3.02927e+02 -7.51607e+00 1.95015e-04 DD step 200644999 load imb.: force 22.7% Step Time Lambda 200645000 4012900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05802e+03 1.18484e+04 2.12764e+01 4.31961e+01 -8.89209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42526e+04 -1.50788e+04 -1.23281e+05 3.09909e+04 -9.22905e+04 Temperature Pressure (bar) Constr. rmsd 3.03528e+02 4.73991e-01 1.96387e-04 DD step 200649999 load imb.: force 23.2% Step Time Lambda 200650000 4013000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02515e+03 1.19378e+04 2.37339e+01 5.04096e+01 -8.92969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36336e+04 -1.49610e+04 -1.22854e+05 3.08510e+04 -9.20034e+04 Temperature Pressure (bar) Constr. rmsd 3.02158e+02 -5.73438e+00 1.83567e-04 DD step 200654999 load imb.: force 22.6% Step Time Lambda 200655000 4013100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98318e+03 1.17785e+04 1.76736e+01 7.29112e+01 -8.95293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35508e+04 -1.49942e+04 -1.23222e+05 3.03216e+04 -9.29005e+04 Temperature Pressure (bar) Constr. rmsd 2.96973e+02 -1.11407e+01 2.00414e-04 DD step 200659999 load imb.: force 20.6% Step Time Lambda 200660000 4013200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11929e+03 1.15784e+04 1.95252e+01 5.98612e+01 -8.92763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36737e+04 -1.49194e+04 -1.23092e+05 3.07720e+04 -9.23203e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 -1.91971e+01 1.88880e-04 DD step 200664999 load imb.: force 18.0% Step Time Lambda 200665000 4013300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09932e+03 1.20918e+04 1.35289e+01 6.95284e+01 -8.93103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47162e+04 -1.51534e+04 -1.23906e+05 3.03581e+04 -9.35477e+04 Temperature Pressure (bar) Constr. rmsd 2.97331e+02 1.95619e+01 2.06302e-04 DD step 200669999 load imb.: force 24.3% Step Time Lambda 200670000 4013400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19098e+03 1.20085e+04 9.00980e+00 7.38749e+01 -8.89872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41733e+04 -1.51772e+04 -1.23055e+05 3.03876e+04 -9.26677e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 7.63799e+01 1.98634e-04 DD step 200674999 load imb.: force 21.6% Step Time Lambda 200675000 4013500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03871e+03 1.18559e+04 2.34111e+01 5.81009e+01 -8.95704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41275e+04 -1.50782e+04 -1.23800e+05 3.03990e+04 -9.34010e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -8.83032e+01 1.85041e-04 DD step 200679999 load imb.: force 24.2% Step Time Lambda 200680000 4013600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97645e+03 1.21233e+04 4.62983e+01 7.65347e+01 -8.92244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38045e+04 -1.49443e+04 -1.22751e+05 3.05900e+04 -9.21606e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 -4.88401e+01 1.97504e-04 DD step 200684999 load imb.: force 20.1% Step Time Lambda 200685000 4013700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11968e+03 1.21372e+04 2.16684e+01 5.09069e+01 -8.95256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32821e+04 -1.51016e+04 -1.22580e+05 3.05947e+04 -9.19852e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 -5.78172e+01 1.95960e-04 DD step 200689999 load imb.: force 20.5% Step Time Lambda 200690000 4013800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12512e+03 1.16476e+04 2.85194e+01 5.30031e+01 -8.96509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36822e+04 -1.49346e+04 -1.23413e+05 3.05683e+04 -9.28450e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 1.46151e+02 2.03952e-04 DD step 200694999 load imb.: force 23.6% Step Time Lambda 200695000 4013900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24780e+03 1.18873e+04 2.89204e+01 5.28835e+01 -8.97486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39012e+04 -1.50214e+04 -1.23454e+05 3.10326e+04 -9.24217e+04 Temperature Pressure (bar) Constr. rmsd 3.03937e+02 2.93119e+01 2.05159e-04 DD step 200699999 load imb.: force 23.3% Step Time Lambda 200700000 4014000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17543e+03 1.17387e+04 2.45088e+01 5.95846e+01 -8.94964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35601e+04 -1.49803e+04 -1.23039e+05 3.14133e+04 -9.16253e+04 Temperature Pressure (bar) Constr. rmsd 3.07665e+02 -6.43986e+00 1.91477e-04 DD step 200704999 load imb.: force 22.1% Step Time Lambda 200705000 4014100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05066e+03 1.18515e+04 3.18040e+01 5.37030e+01 -8.94409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40292e+04 -1.49386e+04 -1.23421e+05 3.11479e+04 -9.22732e+04 Temperature Pressure (bar) Constr. rmsd 3.05066e+02 2.08148e+01 2.01376e-04 DD step 200709999 load imb.: force 23.3% Step Time Lambda 200710000 4014200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99934e+03 1.20812e+04 2.90362e+01 5.80188e+01 -8.94554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43295e+04 -1.50267e+04 -1.23644e+05 3.05798e+04 -9.30642e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 -4.48009e+01 2.02780e-04 DD step 200714999 load imb.: force 22.4% Step Time Lambda 200715000 4014300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13534e+03 1.17428e+04 1.89280e+01 6.23927e+01 -8.91078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38439e+04 -1.50614e+04 -1.23054e+05 3.05997e+04 -9.24540e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 7.82467e+01 1.95641e-04 DD step 200719999 load imb.: force 23.5% Step Time Lambda 200720000 4014400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09679e+03 1.17471e+04 1.52431e+01 6.53670e+01 -8.89357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38255e+04 -1.50096e+04 -1.22846e+05 3.11607e+04 -9.16856e+04 Temperature Pressure (bar) Constr. rmsd 3.05191e+02 3.04004e+01 2.07322e-04 DD step 200724999 load imb.: force 24.7% Step Time Lambda 200725000 4014500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08064e+03 1.19348e+04 1.79774e+01 3.73081e+01 -8.89408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36105e+04 -1.49576e+04 -1.22438e+05 3.05164e+04 -9.19217e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 7.89172e+01 1.89152e-04 DD step 200729999 load imb.: force 19.9% Step Time Lambda 200730000 4014600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90320e+03 1.19472e+04 8.99915e+00 5.51004e+01 -8.90826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42521e+04 -1.49238e+04 -1.23344e+05 3.05715e+04 -9.27724e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 1.17356e+01 1.99407e-04 DD step 200734999 load imb.: force 22.1% Step Time Lambda 200735000 4014700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92438e+03 1.17490e+04 2.00554e+01 4.61499e+01 -8.87067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39010e+04 -1.49133e+04 -1.22781e+05 3.05301e+04 -9.22513e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 5.85401e+01 1.97458e-04 DD step 200739999 load imb.: force 21.3% Step Time Lambda 200740000 4014800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06558e+03 1.19525e+04 1.07772e+01 6.63406e+01 -8.97198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38206e+04 -1.50326e+04 -1.23478e+05 3.05287e+04 -9.29490e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 3.96415e+01 2.09535e-04 DD step 200744999 load imb.: force 20.8% Step Time Lambda 200745000 4014900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99645e+03 1.18897e+04 2.39033e+01 7.24624e+01 -8.91808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33190e+04 -1.49901e+04 -1.22507e+05 3.08007e+04 -9.17067e+04 Temperature Pressure (bar) Constr. rmsd 3.01665e+02 -6.08523e+01 1.97760e-04 DD step 200749999 load imb.: force 21.6% Step Time Lambda 200750000 4015000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07185e+03 1.18248e+04 1.49861e+01 6.56286e+01 -8.96712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40467e+04 -1.51472e+04 -1.23888e+05 3.05536e+04 -9.33343e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 1.06723e+01 1.89416e-04 DD step 200754999 load imb.: force 21.4% Step Time Lambda 200755000 4015100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18280e+03 1.19550e+04 3.25217e+01 5.05444e+01 -8.94629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39783e+04 -1.50185e+04 -1.23239e+05 3.06907e+04 -9.25480e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -8.28708e+01 1.96153e-04 DD step 200759999 load imb.: force 22.4% Step Time Lambda 200760000 4015200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14720e+03 1.18933e+04 1.41012e+01 7.24878e+01 -8.97712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41642e+04 -1.49776e+04 -1.23786e+05 3.04094e+04 -9.33764e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 -5.95947e+01 2.01877e-04 DD step 200764999 load imb.: force 20.9% Step Time Lambda 200765000 4015300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26771e+03 1.21200e+04 1.15226e+01 7.54889e+01 -8.93138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41180e+04 -1.52165e+04 -1.23174e+05 3.02988e+04 -9.28748e+04 Temperature Pressure (bar) Constr. rmsd 2.96750e+02 2.44512e+00 1.87550e-04 DD step 200769999 load imb.: force 21.8% Step Time Lambda 200770000 4015400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10405e+03 1.19561e+04 2.45000e+01 4.98017e+01 -8.97218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.51747e+04 -1.24260e+05 3.09201e+04 -9.33394e+04 Temperature Pressure (bar) Constr. rmsd 3.02835e+02 3.24705e+01 2.01620e-04 DD step 200774999 load imb.: force 20.7% Step Time Lambda 200775000 4015500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01603e+03 1.17886e+04 2.05767e+01 4.37433e+01 -8.93859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36451e+04 -1.49134e+04 -1.23076e+05 3.04276e+04 -9.26479e+04 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 4.35113e+01 1.85984e-04 DD step 200779999 load imb.: force 22.7% Step Time Lambda 200780000 4015600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08814e+03 1.18962e+04 1.10232e+01 4.35038e+01 -8.93588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38275e+04 -1.51227e+04 -1.23270e+05 3.08312e+04 -9.24389e+04 Temperature Pressure (bar) Constr. rmsd 3.01964e+02 -1.66317e+01 2.02988e-04 Writing checkpoint, step 200781810 at Wed Apr 8 07:52:38 2015 DD step 200784999 load imb.: force 20.0% Step Time Lambda 200785000 4015700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98866e+03 1.17674e+04 1.62612e+01 5.19184e+01 -8.93323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46287e+04 -1.51122e+04 -1.24249e+05 3.07657e+04 -9.34833e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 9.01687e+01 2.03900e-04 DD step 200789999 load imb.: force 20.8% Step Time Lambda 200790000 4015800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88707e+03 1.18238e+04 1.05329e+01 4.06692e+01 -8.93579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41077e+04 -1.51123e+04 -1.23816e+05 3.07151e+04 -9.31008e+04 Temperature Pressure (bar) Constr. rmsd 3.00827e+02 3.58870e+01 2.06430e-04 DD step 200794999 load imb.: force 22.6% Step Time Lambda 200795000 4015900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00065e+03 1.18982e+04 1.06158e+01 8.95106e+01 -8.92833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43314e+04 -1.49671e+04 -1.23583e+05 3.04031e+04 -9.31798e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 -2.93425e+01 1.92325e-04 DD step 200799999 load imb.: force 24.3% Step Time Lambda 200800000 4016000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21593e+03 1.20218e+04 2.02083e+01 6.19266e+01 -8.94584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34438e+04 -1.51825e+04 -1.22765e+05 3.03728e+04 -9.23919e+04 Temperature Pressure (bar) Constr. rmsd 2.97475e+02 -1.11570e+02 1.95080e-04 DD step 200804999 load imb.: force 22.3% Step Time Lambda 200805000 4016100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08440e+03 1.18180e+04 1.71416e+01 7.03242e+01 -8.89881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39139e+04 -1.49519e+04 -1.22864e+05 3.12421e+04 -9.16220e+04 Temperature Pressure (bar) Constr. rmsd 3.05988e+02 -2.05585e+01 2.02215e-04 DD step 200809999 load imb.: force 22.6% Step Time Lambda 200810000 4016200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06739e+03 1.17918e+04 1.56042e+01 5.15018e+01 -8.88041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36790e+04 -1.49426e+04 -1.22499e+05 3.11112e+04 -9.13881e+04 Temperature Pressure (bar) Constr. rmsd 3.04707e+02 2.08827e+01 2.00155e-04 DD step 200814999 load imb.: force 22.0% Step Time Lambda 200815000 4016300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94477e+03 1.18350e+04 8.21971e+00 5.58310e+01 -8.91471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37909e+04 -1.48232e+04 -1.22917e+05 3.06317e+04 -9.22857e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 6.93414e+01 1.88468e-04 DD step 200819999 load imb.: force 18.8% Step Time Lambda 200820000 4016400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15968e+03 1.19236e+04 2.08587e+01 7.25297e+01 -8.97613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42064e+04 -1.50517e+04 -1.23843e+05 3.05258e+04 -9.33170e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 4.18097e-01 2.04450e-04 DD step 200824999 load imb.: force 24.8% Step Time Lambda 200825000 4016500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95708e+03 1.19237e+04 4.16865e+01 6.31344e+01 -9.00970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33651e+04 -1.50421e+04 -1.23519e+05 3.06671e+04 -9.28515e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 1.96175e+01 1.97558e-04 DD step 200829999 load imb.: force 21.5% Step Time Lambda 200830000 4016600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93080e+03 1.20078e+04 1.68434e+01 7.12198e+01 -8.90528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40537e+04 -1.51006e+04 -1.23180e+05 3.00440e+04 -9.31364e+04 Temperature Pressure (bar) Constr. rmsd 2.94254e+02 8.18955e+01 1.86707e-04 DD step 200834999 load imb.: force 25.6% Step Time Lambda 200835000 4016700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97675e+03 1.18686e+04 2.59157e+01 5.22965e+01 -8.95286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37113e+04 -1.51328e+04 -1.23449e+05 3.05340e+04 -9.29151e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 -6.92875e+00 1.95535e-04 DD step 200839999 load imb.: force 20.5% Step Time Lambda 200840000 4016800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88867e+03 1.18128e+04 4.75957e+00 5.28178e+01 -8.93371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40230e+04 -1.50222e+04 -1.23623e+05 3.03648e+04 -9.32585e+04 Temperature Pressure (bar) Constr. rmsd 2.97396e+02 3.56924e+01 1.96352e-04 DD step 200844999 load imb.: force 22.2% Step Time Lambda 200845000 4016900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03746e+03 1.17843e+04 1.09257e+01 5.69532e+01 -8.92529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33474e+04 -1.50142e+04 -1.22725e+05 3.02058e+04 -9.25191e+04 Temperature Pressure (bar) Constr. rmsd 2.95839e+02 9.68928e+00 1.95850e-04 DD step 200849999 load imb.: force 22.6% Step Time Lambda 200850000 4017000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14029e+03 1.17534e+04 1.01161e+01 8.70164e+01 -8.93888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31560e+04 -1.47946e+04 -1.22349e+05 3.08960e+04 -9.14526e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 2.59862e+01 1.95575e-04 DD step 200854999 load imb.: force 21.6% Step Time Lambda 200855000 4017100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08423e+03 1.19649e+04 2.01513e+01 5.33082e+01 -8.87650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39444e+04 -1.50679e+04 -1.22655e+05 3.09272e+04 -9.17274e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 -1.67641e+01 2.04458e-04 DD step 200859999 load imb.: force 21.7% Step Time Lambda 200860000 4017200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81896e+03 1.19010e+04 1.99196e+01 7.00011e+01 -8.92332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37512e+04 -1.50004e+04 -1.23175e+05 3.05196e+04 -9.26552e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 -1.18455e+02 1.86821e-04 DD step 200864999 load imb.: force 22.2% Step Time Lambda 200865000 4017300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20943e+03 1.17374e+04 2.01671e+01 5.76261e+01 -8.88458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39458e+04 -1.50348e+04 -1.22802e+05 3.03631e+04 -9.24387e+04 Temperature Pressure (bar) Constr. rmsd 2.97379e+02 -1.78162e+01 1.84168e-04 DD step 200869999 load imb.: force 21.5% Step Time Lambda 200870000 4017400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88263e+03 1.19573e+04 3.10546e+01 5.00249e+01 -8.94967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36379e+04 -1.50173e+04 -1.23231e+05 3.06181e+04 -9.26128e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 4.39994e-01 1.91425e-04 DD step 200874999 load imb.: force 19.0% Step Time Lambda 200875000 4017500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02125e+03 1.19661e+04 1.46767e+01 4.65311e+01 -8.93743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38642e+04 -1.48948e+04 -1.23085e+05 3.00446e+04 -9.30402e+04 Temperature Pressure (bar) Constr. rmsd 2.94260e+02 -2.95178e+01 1.97992e-04 DD step 200879999 load imb.: force 21.7% Step Time Lambda 200880000 4017600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03413e+03 1.18350e+04 1.00398e+01 6.98716e+01 -8.93733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43315e+04 -1.49828e+04 -1.23739e+05 3.06730e+04 -9.30655e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 6.57608e+01 1.96725e-04 DD step 200884999 load imb.: force 21.4% Step Time Lambda 200885000 4017700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16819e+03 1.19414e+04 1.56958e+01 4.81079e+01 -8.90110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40827e+04 -1.50577e+04 -1.22978e+05 3.08700e+04 -9.21080e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 1.07982e+01 2.03704e-04 DD step 200889999 load imb.: force 22.1% Step Time Lambda 200890000 4017800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13496e+03 1.19252e+04 1.76708e+01 7.38620e+01 -8.92684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36767e+04 -1.51400e+04 -1.22933e+05 3.03719e+04 -9.25614e+04 Temperature Pressure (bar) Constr. rmsd 2.97466e+02 -3.74576e+01 2.04092e-04 DD step 200894999 load imb.: force 20.8% Step Time Lambda 200895000 4017900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99310e+03 1.18739e+04 1.72905e+01 5.87312e+01 -8.87781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37798e+04 -1.49758e+04 -1.22591e+05 3.07369e+04 -9.18538e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 4.43364e+01 2.14820e-04 DD step 200899999 load imb.: force 22.4% Step Time Lambda 200900000 4018000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11705e+03 1.21052e+04 2.48994e+01 5.90925e+01 -8.87686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43699e+04 -1.51635e+04 -1.22996e+05 3.06137e+04 -9.23821e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 -3.93786e+01 1.92111e-04 DD step 200904999 load imb.: force 21.7% Step Time Lambda 200905000 4018100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79747e+03 1.20377e+04 2.27469e+01 4.17503e+01 -8.97098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44357e+04 -1.49004e+04 -1.24146e+05 3.11860e+04 -9.29602e+04 Temperature Pressure (bar) Constr. rmsd 3.05439e+02 1.07226e+01 1.99265e-04 DD step 200909999 load imb.: force 20.0% Step Time Lambda 200910000 4018200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01435e+03 1.17033e+04 1.96801e+01 5.56132e+01 -8.93261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39059e+04 -1.48939e+04 -1.23333e+05 3.11673e+04 -9.21656e+04 Temperature Pressure (bar) Constr. rmsd 3.05256e+02 4.05377e+01 1.93397e-04 DD step 200914999 load imb.: force 21.9% Step Time Lambda 200915000 4018300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92153e+03 1.19469e+04 1.46984e+01 5.14070e+01 -8.89648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39467e+04 -1.49210e+04 -1.22898e+05 3.07234e+04 -9.21745e+04 Temperature Pressure (bar) Constr. rmsd 3.00909e+02 7.14033e+01 2.00527e-04 DD step 200919999 load imb.: force 21.2% Step Time Lambda 200920000 4018400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04250e+03 1.17628e+04 2.69549e+01 6.84731e+01 -8.87760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43580e+04 -1.50160e+04 -1.23249e+05 3.04649e+04 -9.27845e+04 Temperature Pressure (bar) Constr. rmsd 2.98376e+02 2.07873e+01 1.97285e-04 DD step 200924999 load imb.: force 23.2% Step Time Lambda 200925000 4018500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04146e+03 1.19177e+04 5.85348e+00 5.03233e+01 -8.94311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42176e+04 -1.50269e+04 -1.23660e+05 3.09509e+04 -9.27094e+04 Temperature Pressure (bar) Constr. rmsd 3.03136e+02 5.08820e+01 1.99837e-04 DD step 200929999 load imb.: force 20.7% Step Time Lambda 200930000 4018600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14889e+03 1.20220e+04 1.43461e+01 7.10261e+01 -8.96164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.49881e+04 -1.23291e+05 3.06385e+04 -9.26523e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 -1.01928e+01 1.92624e-04 DD step 200934999 load imb.: force 23.3% Step Time Lambda 200935000 4018700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06337e+03 1.16636e+04 1.86312e+01 7.88093e+01 -8.84090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38216e+04 -1.49053e+04 -1.22311e+05 3.04081e+04 -9.19034e+04 Temperature Pressure (bar) Constr. rmsd 2.97821e+02 8.36577e+01 1.94474e-04 DD step 200939999 load imb.: force 22.7% Step Time Lambda 200940000 4018800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02744e+03 1.19219e+04 2.10857e+01 7.42397e+01 -8.89569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43046e+04 -1.50298e+04 -1.23247e+05 3.08316e+04 -9.24151e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 9.61304e+01 2.04570e-04 DD step 200944999 load imb.: force 24.4% Step Time Lambda 200945000 4018900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99666e+03 1.19622e+04 1.88450e+01 6.85250e+01 -8.93489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39209e+04 -1.51214e+04 -1.23345e+05 3.06376e+04 -9.27073e+04 Temperature Pressure (bar) Constr. rmsd 3.00068e+02 3.64898e+01 1.97205e-04 DD step 200949999 load imb.: force 19.2% Step Time Lambda 200950000 4019000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02484e+03 1.18910e+04 1.78915e+01 6.53098e+01 -8.90917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40624e+04 -1.51002e+04 -1.23255e+05 3.09612e+04 -9.22942e+04 Temperature Pressure (bar) Constr. rmsd 3.03237e+02 2.65838e+00 1.92862e-04 DD step 200954999 load imb.: force 19.6% Step Time Lambda 200955000 4019100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06723e+03 1.19430e+04 2.22225e+01 3.20313e+01 -8.90153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42945e+04 -1.48732e+04 -1.23119e+05 3.08642e+04 -9.22544e+04 Temperature Pressure (bar) Constr. rmsd 3.02287e+02 6.83981e+01 2.06623e-04 DD step 200959999 load imb.: force 21.0% Step Time Lambda 200960000 4019200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97852e+03 1.18146e+04 1.68190e+01 5.08764e+01 -8.90842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37185e+04 -1.50788e+04 -1.23021e+05 3.07362e+04 -9.22845e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 3.83679e+00 1.93835e-04 DD step 200964999 load imb.: force 23.1% Step Time Lambda 200965000 4019300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92194e+03 1.22321e+04 1.15440e+01 5.84319e+01 -8.88653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54545e+04 -1.51985e+04 -1.24294e+05 3.06764e+04 -9.36179e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -1.03074e+02 1.98363e-04 DD step 200969999 load imb.: force 20.7% Step Time Lambda 200970000 4019400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07698e+03 1.19739e+04 8.18047e+00 7.48897e+01 -8.92827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40106e+04 -1.49546e+04 -1.23114e+05 3.07405e+04 -9.23734e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 -3.21976e+00 1.85907e-04 DD step 200974999 load imb.: force 20.2% Step Time Lambda 200975000 4019500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10146e+03 1.16740e+04 1.71141e+01 7.04293e+01 -8.89016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36137e+04 -1.49443e+04 -1.22597e+05 3.05164e+04 -9.20802e+04 Temperature Pressure (bar) Constr. rmsd 2.98881e+02 4.71498e+01 1.93191e-04 DD step 200979999 load imb.: force 18.9% Step Time Lambda 200980000 4019600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16030e+03 1.21120e+04 1.65749e+01 8.33973e+01 -8.95087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39366e+04 -1.50069e+04 -1.23080e+05 3.08237e+04 -9.22562e+04 Temperature Pressure (bar) Constr. rmsd 3.01890e+02 -4.40829e+00 2.00810e-04 DD step 200984999 load imb.: force 20.7% Step Time Lambda 200985000 4019700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79767e+03 1.20794e+04 1.64384e+01 5.89018e+01 -8.92441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50767e+04 -1.50277e+04 -1.24396e+05 3.10178e+04 -9.33783e+04 Temperature Pressure (bar) Constr. rmsd 3.03792e+02 6.68520e+01 2.00221e-04 DD step 200989999 load imb.: force 21.7% Step Time Lambda 200990000 4019800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04672e+03 1.18793e+04 2.15297e+01 6.06768e+01 -8.89214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38096e+04 -1.49781e+04 -1.22701e+05 3.07133e+04 -9.19876e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 5.20836e+01 1.93660e-04 DD step 200994999 load imb.: force 18.2% Step Time Lambda 200995000 4019900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99587e+03 1.20078e+04 1.35018e+01 6.89866e+01 -8.94745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43171e+04 -1.51434e+04 -1.23849e+05 3.08043e+04 -9.30445e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 -1.07486e+02 1.90375e-04 DD step 200999999 load imb.: force 20.4% Step Time Lambda 201000000 4020000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95334e+03 1.19478e+04 1.88395e+01 5.75438e+01 -8.91481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37296e+04 -1.50844e+04 -1.22985e+05 3.06405e+04 -9.23441e+04 Temperature Pressure (bar) Constr. rmsd 3.00097e+02 -3.31842e+00 1.96048e-04 DD step 201004999 load imb.: force 22.4% Step Time Lambda 201005000 4020100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19088e+03 1.19056e+04 1.59610e+01 6.00122e+01 -8.91594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42117e+04 -1.50856e+04 -1.23284e+05 3.07617e+04 -9.25226e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 8.17826e+01 1.99350e-04 DD step 201009999 load imb.: force 21.5% Step Time Lambda 201010000 4020200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92782e+03 1.20266e+04 1.94626e+01 7.14233e+01 -8.93415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45719e+04 -1.50437e+04 -1.23912e+05 3.10511e+04 -9.28606e+04 Temperature Pressure (bar) Constr. rmsd 3.04118e+02 6.63823e+01 1.93444e-04 DD step 201014999 load imb.: force 22.7% Step Time Lambda 201015000 4020300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86907e+03 1.18964e+04 7.59816e+00 6.62210e+01 -8.91306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40933e+04 -1.49473e+04 -1.23332e+05 3.02545e+04 -9.30774e+04 Temperature Pressure (bar) Constr. rmsd 2.96316e+02 -1.02699e+01 1.93044e-04 DD step 201019999 load imb.: force 23.1% Step Time Lambda 201020000 4020400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10302e+03 1.17529e+04 1.97409e+01 5.66752e+01 -8.91485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45247e+04 -1.50391e+04 -1.23780e+05 3.08404e+04 -9.29396e+04 Temperature Pressure (bar) Constr. rmsd 3.02054e+02 4.16644e+01 2.04219e-04 DD step 201024999 load imb.: force 22.2% Step Time Lambda 201025000 4020500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13122e+03 1.17999e+04 1.36447e+01 3.97250e+01 -8.91638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41282e+04 -1.50610e+04 -1.23369e+05 3.06065e+04 -9.27620e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 -1.85426e+01 2.03702e-04 DD step 201029999 load imb.: force 21.0% Step Time Lambda 201030000 4020600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06979e+03 1.17422e+04 1.76438e+01 6.28903e+01 -8.96217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36895e+04 -1.50190e+04 -1.23438e+05 3.07875e+04 -9.26501e+04 Temperature Pressure (bar) Constr. rmsd 3.01536e+02 2.86873e-01 1.93128e-04 DD step 201034999 load imb.: force 19.9% Step Time Lambda 201035000 4020700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06450e+03 1.17556e+04 2.33477e+01 6.71977e+01 -8.89865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31618e+04 -1.49478e+04 -1.22185e+05 3.07223e+04 -9.14631e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 -4.10983e+01 1.86661e-04 DD step 201039999 load imb.: force 22.6% Step Time Lambda 201040000 4020800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19911e+03 1.19011e+04 1.33602e+01 5.19111e+01 -8.92406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36487e+04 -1.50423e+04 -1.22766e+05 3.04240e+04 -9.23422e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 3.54132e+01 2.10080e-04 DD step 201044999 load imb.: force 19.4% Step Time Lambda 201045000 4020900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08474e+03 1.19549e+04 2.04947e+01 4.65701e+01 -8.94083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36033e+04 -1.50010e+04 -1.22906e+05 3.04069e+04 -9.24990e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 -1.08651e+02 2.02633e-04 DD step 201049999 load imb.: force 21.1% Step Time Lambda 201050000 4021000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94049e+03 1.19963e+04 2.33553e+01 5.75406e+01 -8.91493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39891e+04 -1.49318e+04 -1.23052e+05 3.03887e+04 -9.26638e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 5.31743e+01 1.98921e-04 DD step 201054999 load imb.: force 23.5% Step Time Lambda 201055000 4021100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93806e+03 1.17318e+04 9.23927e+00 6.64746e+01 -8.87664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36219e+04 -1.49041e+04 -1.22547e+05 3.04766e+04 -9.20702e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 -1.63341e+01 2.00068e-04 DD step 201059999 load imb.: force 21.5% Step Time Lambda 201060000 4021200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11098e+03 1.18245e+04 1.25976e+01 6.56756e+01 -8.85649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42417e+04 -1.49035e+04 -1.22696e+05 3.06446e+04 -9.20517e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 -9.68696e+00 2.03371e-04 DD step 201064999 load imb.: force 22.2% Step Time Lambda 201065000 4021300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96567e+03 1.20527e+04 1.35408e+01 5.69849e+01 -8.94973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49454e+04 -1.52151e+04 -1.24569e+05 3.06094e+04 -9.39594e+04 Temperature Pressure (bar) Constr. rmsd 2.99792e+02 5.27347e+01 2.00525e-04 DD step 201069999 load imb.: force 20.2% Step Time Lambda 201070000 4021400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05561e+03 1.19880e+04 1.72601e+01 5.54003e+01 -8.92196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40104e+04 -1.50998e+04 -1.23214e+05 3.06003e+04 -9.26134e+04 Temperature Pressure (bar) Constr. rmsd 2.99702e+02 6.05175e+01 1.91972e-04 DD step 201074999 load imb.: force 22.7% Step Time Lambda 201075000 4021500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94555e+03 1.19915e+04 1.44339e+01 5.59139e+01 -8.92249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45470e+04 -1.48917e+04 -1.23656e+05 3.09360e+04 -9.27201e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 7.47777e+01 2.07458e-04 DD step 201079999 load imb.: force 21.9% Step Time Lambda 201080000 4021600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94216e+03 1.17344e+04 1.50756e+01 5.85348e+01 -8.95710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35585e+04 -1.49517e+04 -1.23331e+05 3.03071e+04 -9.30240e+04 Temperature Pressure (bar) Constr. rmsd 2.96831e+02 -1.63409e+02 1.97476e-04 DD step 201084999 load imb.: force 22.4% Step Time Lambda 201085000 4021700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19655e+03 1.17069e+04 2.89614e+01 5.89940e+01 -8.89403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40015e+04 -1.49893e+04 -1.22940e+05 3.06418e+04 -9.22979e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -2.41919e+01 1.99669e-04 DD step 201089999 load imb.: force 24.7% Step Time Lambda 201090000 4021800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15214e+03 1.18826e+04 7.90816e+00 5.90395e+01 -8.95934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38637e+04 -1.49753e+04 -1.23331e+05 3.10112e+04 -9.23195e+04 Temperature Pressure (bar) Constr. rmsd 3.03727e+02 1.16564e+01 1.99605e-04 DD step 201094999 load imb.: force 21.2% Step Time Lambda 201095000 4021900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31235e+03 1.19889e+04 8.95460e+00 5.61833e+01 -8.96087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41018e+04 -1.50555e+04 -1.23400e+05 3.05802e+04 -9.28193e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 2.87186e+01 2.00220e-04 DD step 201099999 load imb.: force 23.0% Step Time Lambda 201100000 4022000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14419e+03 1.20345e+04 1.61133e+01 8.15953e+01 -8.93500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40532e+04 -1.51355e+04 -1.23262e+05 3.03916e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.97659e+02 1.15663e+02 1.89844e-04 DD step 201104999 load imb.: force 21.1% Step Time Lambda 201105000 4022100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23603e+03 1.17867e+04 2.78963e+01 5.71024e+01 -8.97048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38276e+04 -1.50076e+04 -1.23432e+05 3.03852e+04 -9.30471e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 -7.17468e+01 2.05097e-04 DD step 201109999 load imb.: force 18.8% Step Time Lambda 201110000 4022200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93890e+03 1.17388e+04 1.18508e+01 4.59803e+01 -8.85647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37807e+04 -1.49562e+04 -1.22566e+05 3.06894e+04 -9.18767e+04 Temperature Pressure (bar) Constr. rmsd 3.00575e+02 -5.58797e+00 1.97506e-04 DD step 201114999 load imb.: force 20.7% Step Time Lambda 201115000 4022300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98664e+03 1.23386e+04 1.34672e+01 4.23616e+01 -8.90314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45168e+04 -1.51817e+04 -1.23349e+05 3.08800e+04 -9.24689e+04 Temperature Pressure (bar) Constr. rmsd 3.02442e+02 -1.10884e+02 2.11740e-04 DD step 201119999 load imb.: force 24.5% Step Time Lambda 201120000 4022400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04624e+03 1.19730e+04 1.27621e+01 5.24967e+01 -8.91295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44524e+04 -1.51277e+04 -1.23625e+05 3.04420e+04 -9.31831e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 2.17388e+01 2.03797e-04 DD step 201124999 load imb.: force 21.8% Step Time Lambda 201125000 4022500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10723e+03 1.19096e+04 2.13782e+01 4.36650e+01 -8.89031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.50912e+04 -1.23447e+05 3.06042e+04 -9.28432e+04 Temperature Pressure (bar) Constr. rmsd 2.99741e+02 9.02541e+01 1.94789e-04 DD step 201129999 load imb.: force 23.3% Step Time Lambda 201130000 4022600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83102e+03 1.18818e+04 1.49070e+01 5.35020e+01 -8.89226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35730e+04 -1.49710e+04 -1.22685e+05 3.05098e+04 -9.21756e+04 Temperature Pressure (bar) Constr. rmsd 2.98816e+02 5.31876e+01 1.87290e-04 DD step 201134999 load imb.: force 19.9% Step Time Lambda 201135000 4022700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09624e+03 1.18455e+04 1.17172e+01 7.58987e+01 -8.95553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39059e+04 -1.50224e+04 -1.23454e+05 3.04866e+04 -9.29677e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 -4.23447e+01 1.90972e-04 DD step 201139999 load imb.: force 23.5% Step Time Lambda 201140000 4022800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92810e+03 1.18877e+04 1.28554e+01 4.52377e+01 -8.86051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47808e+04 -1.50845e+04 -1.23596e+05 3.13366e+04 -9.22599e+04 Temperature Pressure (bar) Constr. rmsd 3.06914e+02 4.30178e+01 2.03612e-04 DD step 201144999 load imb.: force 23.8% Step Time Lambda 201145000 4022900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24986e+03 1.19751e+04 2.01859e+01 3.81945e+01 -8.90739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40492e+04 -1.52020e+04 -1.23042e+05 3.08329e+04 -9.22090e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 5.49259e+01 1.86060e-04 DD step 201149999 load imb.: force 22.6% Step Time Lambda 201150000 4023000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04078e+03 1.17969e+04 1.77515e+01 6.40939e+01 -8.90401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41844e+04 -1.50905e+04 -1.23395e+05 3.03829e+04 -9.30126e+04 Temperature Pressure (bar) Constr. rmsd 2.97573e+02 -2.08707e+01 2.05566e-04 DD step 201154999 load imb.: force 25.6% Step Time Lambda 201155000 4023100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15755e+03 1.19063e+04 1.69969e+01 5.49030e+01 -8.90050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.51568e+04 -1.23195e+05 3.09903e+04 -9.22044e+04 Temperature Pressure (bar) Constr. rmsd 3.03522e+02 -2.25876e+01 2.21631e-04 DD step 201159999 load imb.: force 20.2% Step Time Lambda 201160000 4023200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11692e+03 1.19556e+04 2.96893e+01 1.02626e+02 -8.95015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36857e+04 -1.50094e+04 -1.22992e+05 3.05264e+04 -9.24654e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -5.10875e+01 2.04389e-04 DD step 201164999 load imb.: force 18.8% Step Time Lambda 201165000 4023300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06125e+03 1.18881e+04 1.00834e+01 7.50167e+01 -8.94720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32659e+04 -1.50127e+04 -1.22716e+05 3.14744e+04 -9.12418e+04 Temperature Pressure (bar) Constr. rmsd 3.08263e+02 -7.50349e+01 2.18503e-04 DD step 201169999 load imb.: force 23.1% Step Time Lambda 201170000 4023400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17892e+03 1.19990e+04 3.42080e+01 3.34631e+01 -8.92282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39228e+04 -1.50803e+04 -1.22986e+05 3.03929e+04 -9.25929e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 1.19407e+02 1.90688e-04 DD step 201174999 load imb.: force 22.2% Step Time Lambda 201175000 4023500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17356e+03 1.20717e+04 1.53807e+01 4.49438e+01 -8.91140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46917e+04 -1.52107e+04 -1.23711e+05 3.08445e+04 -9.28664e+04 Temperature Pressure (bar) Constr. rmsd 3.02094e+02 -6.97792e+00 2.12801e-04 DD step 201179999 load imb.: force 22.4% Step Time Lambda 201180000 4023600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09865e+03 1.17881e+04 1.45943e+01 5.90641e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33789e+04 -1.50857e+04 -1.22773e+05 3.07970e+04 -9.19761e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 -1.04952e+02 1.97918e-04 DD step 201184999 load imb.: force 23.1% Step Time Lambda 201185000 4023700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12811e+03 1.17455e+04 1.40812e+01 8.10639e+01 -8.98479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35722e+04 -1.49230e+04 -1.23374e+05 3.06511e+04 -9.27232e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 -9.29088e+00 1.91055e-04 DD step 201189999 load imb.: force 24.3% Step Time Lambda 201190000 4023800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08778e+03 1.17330e+04 1.61947e+01 7.13641e+01 -8.99531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34174e+04 -1.49037e+04 -1.23366e+05 3.03519e+04 -9.30140e+04 Temperature Pressure (bar) Constr. rmsd 2.97270e+02 -8.62612e+01 1.98619e-04 DD step 201194999 load imb.: force 21.8% Step Time Lambda 201195000 4023900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07522e+03 1.18738e+04 1.86801e+01 5.01283e+01 -8.88106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42697e+04 -1.50898e+04 -1.23152e+05 3.04715e+04 -9.26808e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 1.89125e+01 1.96531e-04 DD step 201199999 load imb.: force 23.3% Step Time Lambda 201200000 4024000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08413e+03 1.20276e+04 1.21540e+01 5.55874e+01 -9.01318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.50276e+04 -1.24043e+05 3.08587e+04 -9.31840e+04 Temperature Pressure (bar) Constr. rmsd 3.02233e+02 -7.69337e+01 1.97629e-04 DD step 201204999 load imb.: force 20.6% Step Time Lambda 201205000 4024100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14348e+03 1.19116e+04 1.66074e+01 3.77501e+01 -8.94287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40875e+04 -1.51320e+04 -1.23539e+05 3.13176e+04 -9.22212e+04 Temperature Pressure (bar) Constr. rmsd 3.06728e+02 9.07585e+00 2.04654e-04 DD step 201209999 load imb.: force 21.3% Step Time Lambda 201210000 4024200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10993e+03 1.18244e+04 2.44214e+01 8.12661e+01 -8.94059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41997e+04 -1.51637e+04 -1.23729e+05 3.03426e+04 -9.33865e+04 Temperature Pressure (bar) Constr. rmsd 2.97179e+02 -3.84192e+01 2.02821e-04 DD step 201214999 load imb.: force 23.7% Step Time Lambda 201215000 4024300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16043e+03 1.18768e+04 2.46678e+01 6.34745e+01 -8.98158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37818e+04 -1.50098e+04 -1.23482e+05 3.07251e+04 -9.27569e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -1.77051e+01 1.99712e-04 DD step 201219999 load imb.: force 20.4% Step Time Lambda 201220000 4024400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12534e+03 1.18632e+04 1.15673e+01 6.44444e+01 -8.91776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48455e+04 -1.51010e+04 -1.24060e+05 3.03728e+04 -9.36868e+04 Temperature Pressure (bar) Constr. rmsd 2.97475e+02 1.56386e+01 1.98035e-04 DD step 201224999 load imb.: force 19.8% Step Time Lambda 201225000 4024500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84413e+03 1.18046e+04 3.74148e+01 4.29037e+01 -8.89881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37516e+04 -1.48504e+04 -1.22861e+05 3.02361e+04 -9.26250e+04 Temperature Pressure (bar) Constr. rmsd 2.96136e+02 1.23577e+02 1.98379e-04 DD step 201229999 load imb.: force 20.4% Step Time Lambda 201230000 4024600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10644e+03 1.16584e+04 3.10260e+01 6.09496e+01 -8.96009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.51007e+04 -1.23879e+05 3.10822e+04 -9.27972e+04 Temperature Pressure (bar) Constr. rmsd 3.04422e+02 1.12808e+02 2.02850e-04 DD step 201234999 load imb.: force 20.0% Step Time Lambda 201235000 4024700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22659e+03 1.19273e+04 1.19902e+01 5.70329e+01 -8.92709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41193e+04 -1.51566e+04 -1.23324e+05 3.08732e+04 -9.24506e+04 Temperature Pressure (bar) Constr. rmsd 3.02375e+02 -8.46378e+00 1.97928e-04 Writing checkpoint, step 201239480 at Wed Apr 8 08:07:38 2015 DD step 201239999 load imb.: force 21.9% Step Time Lambda 201240000 4024800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02313e+03 1.18083e+04 2.03874e+01 8.13273e+01 -8.91970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34657e+04 -1.49308e+04 -1.22660e+05 3.03537e+04 -9.23066e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 -8.33198e+01 1.96221e-04 DD step 201244999 load imb.: force 25.1% Step Time Lambda 201245000 4024900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94828e+03 1.18546e+04 1.66044e+01 7.02441e+01 -8.99452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42844e+04 -1.49032e+04 -1.24243e+05 3.04297e+04 -9.38134e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 -4.41360e+01 1.91854e-04 DD step 201249999 load imb.: force 24.3% Step Time Lambda 201250000 4025000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04127e+03 1.17892e+04 1.34269e+01 6.81385e+01 -8.97132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36349e+04 -1.49934e+04 -1.23429e+05 3.08695e+04 -9.25600e+04 Temperature Pressure (bar) Constr. rmsd 3.02339e+02 1.41298e+01 2.02328e-04 DD step 201254999 load imb.: force 21.3% Step Time Lambda 201255000 4025100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01769e+03 1.17536e+04 2.64547e+01 4.89217e+01 -8.94835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37642e+04 -1.48851e+04 -1.23286e+05 3.03188e+04 -9.29673e+04 Temperature Pressure (bar) Constr. rmsd 2.96945e+02 -1.49651e+01 1.93826e-04 DD step 201259999 load imb.: force 22.4% Step Time Lambda 201260000 4025200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99859e+03 1.18681e+04 1.94061e+01 6.26463e+01 -8.94440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41750e+04 -1.50200e+04 -1.23690e+05 3.09750e+04 -9.27151e+04 Temperature Pressure (bar) Constr. rmsd 3.03373e+02 2.71161e+00 1.91584e-04 DD step 201264999 load imb.: force 21.1% Step Time Lambda 201265000 4025300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94135e+03 1.20778e+04 1.12216e+01 5.75402e+01 -8.96028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45719e+04 -1.52050e+04 -1.24292e+05 3.02558e+04 -9.40360e+04 Temperature Pressure (bar) Constr. rmsd 2.96329e+02 2.12862e+01 2.02006e-04 DD step 201269999 load imb.: force 24.6% Step Time Lambda 201270000 4025400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09248e+03 1.18516e+04 1.88988e+01 4.73598e+01 -8.93449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47318e+04 -1.50800e+04 -1.24146e+05 3.09568e+04 -9.31896e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 2.72014e+01 1.91470e-04 DD step 201274999 load imb.: force 22.7% Step Time Lambda 201275000 4025500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02217e+03 1.19206e+04 1.22348e+01 6.92491e+01 -8.92738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40763e+04 -1.50956e+04 -1.23421e+05 3.06229e+04 -9.27984e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 -1.64286e+01 1.97002e-04 DD step 201279999 load imb.: force 25.4% Step Time Lambda 201280000 4025600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09427e+03 1.17538e+04 1.59846e+01 5.78015e+01 -8.93099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45571e+04 -1.50868e+04 -1.24032e+05 3.07019e+04 -9.33301e+04 Temperature Pressure (bar) Constr. rmsd 3.00697e+02 8.87911e+00 1.90434e-04 DD step 201284999 load imb.: force 21.5% Step Time Lambda 201285000 4025700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76624e+03 1.19628e+04 1.37424e+01 4.66167e+01 -8.93406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40667e+04 -1.49468e+04 -1.23565e+05 3.05654e+04 -9.29993e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 1.95960e+01 1.93761e-04 DD step 201289999 load imb.: force 21.0% Step Time Lambda 201290000 4025800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04622e+03 1.20375e+04 7.59614e+00 3.44254e+01 -8.96689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41659e+04 -1.49819e+04 -1.23691e+05 3.04598e+04 -9.32312e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 -1.65454e+01 2.00435e-04 DD step 201294999 load imb.: force 21.5% Step Time Lambda 201295000 4025900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16151e+03 1.19468e+04 1.64891e+01 7.56361e+01 -8.97218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40143e+04 -1.50210e+04 -1.23557e+05 3.05676e+04 -9.29891e+04 Temperature Pressure (bar) Constr. rmsd 2.99382e+02 9.50353e+01 2.03041e-04 DD step 201299999 load imb.: force 22.8% Step Time Lambda 201300000 4026000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04600e+03 1.18033e+04 4.20616e+01 6.12737e+01 -8.88536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45847e+04 -1.51327e+04 -1.23618e+05 3.02761e+04 -9.33423e+04 Temperature Pressure (bar) Constr. rmsd 2.96527e+02 4.26557e+00 1.97974e-04 DD step 201304999 load imb.: force 23.4% Step Time Lambda 201305000 4026100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22830e+03 1.19273e+04 1.92301e+01 6.81070e+01 -9.01296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38424e+04 -1.50963e+04 -1.23825e+05 3.04973e+04 -9.33280e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 1.14199e+01 1.86057e-04 DD step 201309999 load imb.: force 22.8% Step Time Lambda 201310000 4026200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32449e+03 1.17700e+04 1.92106e+01 7.88645e+01 -8.95879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45439e+04 -1.51488e+04 -1.24088e+05 3.03081e+04 -9.37798e+04 Temperature Pressure (bar) Constr. rmsd 2.96841e+02 9.55907e+01 2.00381e-04 DD step 201314999 load imb.: force 20.1% Step Time Lambda 201315000 4026300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98395e+03 1.19595e+04 1.40758e+01 4.78010e+01 -8.91937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39530e+04 -1.50080e+04 -1.23149e+05 3.03490e+04 -9.28004e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 2.13881e+01 1.94455e-04 DD step 201319999 load imb.: force 22.1% Step Time Lambda 201320000 4026400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07931e+03 1.17796e+04 9.17685e+00 5.59543e+01 -8.94631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42083e+04 -1.50846e+04 -1.23832e+05 3.05932e+04 -9.32386e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 4.40530e+01 1.98637e-04 DD step 201324999 load imb.: force 21.7% Step Time Lambda 201325000 4026500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96252e+03 1.17084e+04 2.72550e+01 6.89655e+01 -8.92790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36613e+04 -1.49908e+04 -1.23164e+05 3.09666e+04 -9.21974e+04 Temperature Pressure (bar) Constr. rmsd 3.03290e+02 -3.96231e+01 1.91390e-04 DD step 201329999 load imb.: force 24.0% Step Time Lambda 201330000 4026600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91290e+03 1.19161e+04 1.28790e+01 7.49012e+01 -8.94842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39538e+04 -1.49460e+04 -1.23467e+05 3.07253e+04 -9.27419e+04 Temperature Pressure (bar) Constr. rmsd 3.00927e+02 -6.24853e+01 1.93547e-04 DD step 201334999 load imb.: force 19.8% Step Time Lambda 201335000 4026700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98300e+03 1.19083e+04 2.19657e+01 6.76366e+01 -8.93788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41514e+04 -1.50764e+04 -1.23626e+05 3.07407e+04 -9.28850e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 4.49315e+01 1.80313e-04 DD step 201339999 load imb.: force 21.5% Step Time Lambda 201340000 4026800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91645e+03 1.18316e+04 1.80806e+01 6.11646e+01 -8.91010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40856e+04 -1.49214e+04 -1.23281e+05 3.04239e+04 -9.28567e+04 Temperature Pressure (bar) Constr. rmsd 2.97975e+02 -5.79290e+01 1.96753e-04 DD step 201344999 load imb.: force 19.4% Step Time Lambda 201345000 4026900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10146e+03 1.19790e+04 4.61506e+00 7.65085e+01 -8.90042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38938e+04 -1.49716e+04 -1.22708e+05 3.10089e+04 -9.16992e+04 Temperature Pressure (bar) Constr. rmsd 3.03704e+02 -5.18137e+00 1.94961e-04 DD step 201349999 load imb.: force 22.8% Step Time Lambda 201350000 4027000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18697e+03 1.20041e+04 1.54105e+01 7.65646e+01 -8.93391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43464e+04 -1.51107e+04 -1.23513e+05 3.08808e+04 -9.26323e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 3.71397e+01 2.01071e-04 DD step 201354999 load imb.: force 21.0% Step Time Lambda 201355000 4027100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00454e+03 1.16563e+04 7.90746e+00 4.90710e+01 -8.92171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32401e+04 -1.48284e+04 -1.22568e+05 3.08010e+04 -9.17668e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 -5.46416e+01 1.96405e-04 DD step 201359999 load imb.: force 27.7% Step Time Lambda 201360000 4027200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09821e+03 1.19913e+04 1.75660e+01 8.09841e+01 -8.94491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37424e+04 -1.50905e+04 -1.23094e+05 3.06000e+04 -9.24939e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -6.40959e+01 1.92324e-04 DD step 201364999 load imb.: force 21.6% Step Time Lambda 201365000 4027300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02667e+03 1.17645e+04 1.27018e+01 5.34392e+01 -8.90350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37466e+04 -1.49762e+04 -1.22901e+05 3.08503e+04 -9.20502e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 5.40505e+01 1.94428e-04 DD step 201369999 load imb.: force 20.3% Step Time Lambda 201370000 4027400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07854e+03 1.18866e+04 1.55781e+01 5.47769e+01 -8.91979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33956e+04 -1.50928e+04 -1.22651e+05 3.08265e+04 -9.18243e+04 Temperature Pressure (bar) Constr. rmsd 3.01918e+02 -6.18009e+01 2.12786e-04 DD step 201374999 load imb.: force 21.7% Step Time Lambda 201375000 4027500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24488e+03 1.17467e+04 1.12068e+01 5.30528e+01 -9.00095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39882e+04 -1.50248e+04 -1.23967e+05 3.06561e+04 -9.33105e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 7.11621e+01 2.00095e-04 DD step 201379999 load imb.: force 22.7% Step Time Lambda 201380000 4027600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99425e+03 1.18149e+04 1.43569e+01 6.04070e+01 -8.88560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40738e+04 -1.50569e+04 -1.23103e+05 3.04463e+04 -9.26566e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -5.86293e+01 1.99499e-04 DD step 201384999 load imb.: force 20.2% Step Time Lambda 201385000 4027700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97318e+03 1.18740e+04 1.49522e+01 5.48754e+01 -8.90515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40998e+04 -1.49850e+04 -1.23219e+05 3.06116e+04 -9.26079e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 -2.84696e+01 2.08658e-04 DD step 201389999 load imb.: force 20.9% Step Time Lambda 201390000 4027800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15459e+03 1.18633e+04 2.13191e+01 5.84770e+01 -8.94465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35507e+04 -1.50295e+04 -1.22929e+05 3.08405e+04 -9.20885e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 -5.31552e+01 1.98092e-04 DD step 201394999 load imb.: force 21.9% Step Time Lambda 201395000 4027900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21841e+03 1.17760e+04 1.57982e+01 6.72864e+01 -8.91380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.51171e+04 -1.23151e+05 3.05630e+04 -9.25877e+04 Temperature Pressure (bar) Constr. rmsd 2.99338e+02 6.97597e+01 1.97205e-04 DD step 201399999 load imb.: force 22.3% Step Time Lambda 201400000 4028000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20910e+03 1.18263e+04 2.28754e+01 4.82298e+01 -8.95887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40031e+04 -1.50967e+04 -1.23582e+05 3.08554e+04 -9.27266e+04 Temperature Pressure (bar) Constr. rmsd 3.02201e+02 -7.98352e+01 1.97445e-04 DD step 201404999 load imb.: force 19.5% Step Time Lambda 201405000 4028100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96475e+03 1.19200e+04 1.51635e+01 4.27159e+01 -8.97227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37320e+04 -1.49756e+04 -1.23488e+05 3.03788e+04 -9.31090e+04 Temperature Pressure (bar) Constr. rmsd 2.97533e+02 2.79347e+01 1.85437e-04 DD step 201409999 load imb.: force 23.9% Step Time Lambda 201410000 4028200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02207e+03 1.18902e+04 2.17453e+01 7.63587e+01 -8.97127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42003e+04 -1.51792e+04 -1.24082e+05 3.03672e+04 -9.37146e+04 Temperature Pressure (bar) Constr. rmsd 2.97420e+02 -3.15337e+01 2.00886e-04 DD step 201414999 load imb.: force 23.0% Step Time Lambda 201415000 4028300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92185e+03 1.19548e+04 9.54876e+00 4.97225e+01 -8.91085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40957e+04 -1.50742e+04 -1.23343e+05 3.02168e+04 -9.31258e+04 Temperature Pressure (bar) Constr. rmsd 2.95946e+02 1.55462e+01 1.95443e-04 DD step 201419999 load imb.: force 20.4% Step Time Lambda 201420000 4028400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12580e+03 1.17249e+04 6.18302e+00 5.90662e+01 -8.93900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38546e+04 -1.50047e+04 -1.23333e+05 3.05913e+04 -9.27421e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 2.70678e+01 1.92383e-04 DD step 201424999 load imb.: force 20.2% Step Time Lambda 201425000 4028500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06372e+03 1.20553e+04 2.44261e+01 5.88119e+01 -8.99144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42386e+04 -1.50655e+04 -1.24016e+05 3.04919e+04 -9.35244e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 2.39721e+01 1.91392e-04 DD step 201429999 load imb.: force 22.0% Step Time Lambda 201430000 4028600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11566e+03 1.19849e+04 2.02821e+01 5.48637e+01 -8.93787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39735e+04 -1.49837e+04 -1.23160e+05 3.06364e+04 -9.25238e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 -1.00369e+01 1.98031e-04 DD step 201434999 load imb.: force 25.1% Step Time Lambda 201435000 4028700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16029e+03 1.18253e+04 2.03344e+01 5.19134e+01 -8.96618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41369e+04 -1.51662e+04 -1.23907e+05 3.06245e+04 -9.32825e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 -1.14932e+01 1.99013e-04 DD step 201439999 load imb.: force 23.1% Step Time Lambda 201440000 4028800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09757e+03 1.21388e+04 1.25434e+01 5.90262e+01 -8.98459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42475e+04 -1.52169e+04 -1.24002e+05 3.05734e+04 -9.34289e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 -5.83823e+01 2.10112e-04 DD step 201444999 load imb.: force 21.2% Step Time Lambda 201445000 4028900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05173e+03 1.19244e+04 1.69816e+01 5.47604e+01 -8.87769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35756e+04 -1.50716e+04 -1.22376e+05 3.00528e+04 -9.23234e+04 Temperature Pressure (bar) Constr. rmsd 2.94340e+02 -6.94118e+01 1.87224e-04 DD step 201449999 load imb.: force 21.2% Step Time Lambda 201450000 4029000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19977e+03 1.17749e+04 5.20129e+00 5.38419e+01 -8.92597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40283e+04 -1.50643e+04 -1.23319e+05 3.06213e+04 -9.26973e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 3.09307e+01 2.01700e-04 DD step 201454999 load imb.: force 22.4% Step Time Lambda 201455000 4029100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21360e+03 1.19054e+04 1.35957e+01 5.73703e+01 -8.95765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41385e+04 -1.50865e+04 -1.23612e+05 3.09296e+04 -9.26820e+04 Temperature Pressure (bar) Constr. rmsd 3.02928e+02 5.75511e+01 1.98830e-04 DD step 201459999 load imb.: force 21.9% Step Time Lambda 201460000 4029200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02873e+03 1.18113e+04 2.08506e+01 5.47522e+01 -8.95506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38794e+04 -1.49445e+04 -1.23459e+05 3.08290e+04 -9.26300e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 -6.41576e+01 1.96907e-04 DD step 201464999 load imb.: force 23.3% Step Time Lambda 201465000 4029300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16466e+03 1.18572e+04 5.20795e+00 4.10879e+01 -8.91929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36901e+04 -1.51961e+04 -1.23011e+05 3.05389e+04 -9.24721e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 -3.45171e+01 1.88266e-04 DD step 201469999 load imb.: force 25.7% Step Time Lambda 201470000 4029400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92162e+03 1.18550e+04 1.98079e+01 4.29064e+01 -8.90930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44104e+04 -1.49440e+04 -1.23608e+05 3.07385e+04 -9.28696e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 2.97890e+01 1.89820e-04 DD step 201474999 load imb.: force 19.8% Step Time Lambda 201475000 4029500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17528e+03 1.19509e+04 1.34989e+01 5.37573e+01 -8.99647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34521e+04 -1.51370e+04 -1.23360e+05 3.06463e+04 -9.27140e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 -5.64676e+00 2.05668e-04 DD step 201479999 load imb.: force 25.1% Step Time Lambda 201480000 4029600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97013e+03 1.16941e+04 1.21482e+01 6.68668e+01 -8.94098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36641e+04 -1.48706e+04 -1.23201e+05 3.08879e+04 -9.23133e+04 Temperature Pressure (bar) Constr. rmsd 3.02519e+02 2.79811e+01 1.93181e-04 DD step 201484999 load imb.: force 22.8% Step Time Lambda 201485000 4029700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79051e+03 1.18250e+04 1.70754e+01 6.37166e+01 -8.96776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39795e+04 -1.49014e+04 -1.23862e+05 3.05872e+04 -9.32749e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 1.08255e+02 2.06789e-04 DD step 201489999 load imb.: force 21.2% Step Time Lambda 201490000 4029800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07822e+03 1.15304e+04 2.13460e+01 5.36590e+01 -8.97527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34955e+04 -1.48576e+04 -1.23422e+05 3.04938e+04 -9.29284e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -1.49670e+00 1.91353e-04 DD step 201494999 load imb.: force 20.0% Step Time Lambda 201495000 4029900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09848e+03 1.18096e+04 2.10979e+01 6.18214e+01 -8.94028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35888e+04 -1.50513e+04 -1.23052e+05 3.06168e+04 -9.24351e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 -6.71009e+01 2.04627e-04 DD step 201499999 load imb.: force 20.8% Step Time Lambda 201500000 4030000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97364e+03 1.20304e+04 1.95809e+01 8.75624e+01 -8.94261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50003e+04 -1.51176e+04 -1.24433e+05 3.03883e+04 -9.40445e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 6.05265e+01 1.96495e-04 DD step 201504999 load imb.: force 23.3% Step Time Lambda 201505000 4030100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20548e+03 1.18342e+04 2.17271e+01 8.14415e+01 -8.94591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36902e+04 -1.50504e+04 -1.23057e+05 3.04500e+04 -9.26068e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 -1.04348e+02 1.82531e-04 DD step 201509999 load imb.: force 23.3% Step Time Lambda 201510000 4030200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12043e+03 1.17733e+04 1.71669e+01 7.78793e+01 -8.90277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.50325e+04 -1.23292e+05 3.08926e+04 -9.23992e+04 Temperature Pressure (bar) Constr. rmsd 3.02566e+02 5.10744e+01 2.06392e-04 DD step 201514999 load imb.: force 22.2% Step Time Lambda 201515000 4030300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89985e+03 1.20280e+04 1.32506e+01 7.02676e+01 -8.91316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41822e+04 -1.50484e+04 -1.23351e+05 3.04139e+04 -9.29369e+04 Temperature Pressure (bar) Constr. rmsd 2.97877e+02 4.50028e+01 1.96539e-04 DD step 201519999 load imb.: force 22.3% Step Time Lambda 201520000 4030400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25035e+03 1.17220e+04 3.64932e+01 4.49388e+01 -8.92628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42880e+04 -1.51751e+04 -1.23672e+05 3.05513e+04 -9.31207e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 -1.55655e+01 2.01527e-04 DD step 201524999 load imb.: force 24.6% Step Time Lambda 201525000 4030500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01960e+03 1.16844e+04 1.77132e+01 6.44404e+01 -8.95320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32495e+04 -1.47904e+04 -1.22786e+05 3.08223e+04 -9.19635e+04 Temperature Pressure (bar) Constr. rmsd 3.01877e+02 -3.68221e+01 1.80396e-04 DD step 201529999 load imb.: force 21.0% Step Time Lambda 201530000 4030600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94221e+03 1.19767e+04 1.64442e+01 5.94273e+01 -8.96308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39634e+04 -1.50302e+04 -1.23630e+05 3.11262e+04 -9.25034e+04 Temperature Pressure (bar) Constr. rmsd 3.04853e+02 -2.70449e+01 2.02025e-04 DD step 201534999 load imb.: force 20.2% Step Time Lambda 201535000 4030700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17840e+03 1.19929e+04 1.11430e+01 7.29131e+01 -8.93316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37247e+04 -1.50547e+04 -1.22856e+05 3.07568e+04 -9.20989e+04 Temperature Pressure (bar) Constr. rmsd 3.01235e+02 3.37803e+01 1.87563e-04 DD step 201539999 load imb.: force 24.8% Step Time Lambda 201540000 4030800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01869e+03 1.20059e+04 1.99403e+01 5.24519e+01 -8.94288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37557e+04 -1.50137e+04 -1.23101e+05 3.05925e+04 -9.25087e+04 Temperature Pressure (bar) Constr. rmsd 2.99626e+02 -3.80621e+01 2.11754e-04 DD step 201544999 load imb.: force 19.5% Step Time Lambda 201545000 4030900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96673e+03 1.19565e+04 1.53561e+01 6.00806e+01 -8.99351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35420e+04 -1.49047e+04 -1.23383e+05 3.12644e+04 -9.21188e+04 Temperature Pressure (bar) Constr. rmsd 3.06207e+02 -2.15180e+01 2.13820e-04 DD step 201549999 load imb.: force 23.3% Step Time Lambda 201550000 4031000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03238e+03 1.19026e+04 1.57414e+01 5.28137e+01 -8.97337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36131e+04 -1.49162e+04 -1.23259e+05 3.09606e+04 -9.22987e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 8.63340e+01 2.07022e-04 DD step 201554999 load imb.: force 19.8% Step Time Lambda 201555000 4031100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14482e+03 1.17818e+04 1.41254e+01 4.61934e+01 -8.91933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36057e+04 -1.50702e+04 -1.22882e+05 3.03154e+04 -9.25667e+04 Temperature Pressure (bar) Constr. rmsd 2.96913e+02 5.78981e+01 2.09864e-04 DD step 201559999 load imb.: force 22.0% Step Time Lambda 201560000 4031200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93504e+03 1.16946e+04 1.43082e+01 7.54799e+01 -8.93142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34074e+04 -1.48835e+04 -1.22886e+05 3.04463e+04 -9.24393e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 1.32980e+01 1.88579e-04 DD step 201564999 load imb.: force 20.6% Step Time Lambda 201565000 4031300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98554e+03 1.19036e+04 2.63538e+01 6.75205e+01 -8.92621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44007e+04 -1.49666e+04 -1.23646e+05 3.02531e+04 -9.33933e+04 Temperature Pressure (bar) Constr. rmsd 2.96303e+02 -1.15088e+02 1.99031e-04 DD step 201569999 load imb.: force 22.2% Step Time Lambda 201570000 4031400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21978e+03 1.18096e+04 2.65425e+01 5.95253e+01 -8.98187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34762e+04 -1.51033e+04 -1.23283e+05 3.08646e+04 -9.24183e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 7.66969e+01 2.01592e-04 DD step 201574999 load imb.: force 22.4% Step Time Lambda 201575000 4031500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93223e+03 1.19121e+04 3.22021e+01 4.43479e+01 -8.95002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36680e+04 -1.50895e+04 -1.23337e+05 3.07995e+04 -9.25373e+04 Temperature Pressure (bar) Constr. rmsd 3.01654e+02 -2.66423e+01 1.90825e-04 DD step 201579999 load imb.: force 21.6% Step Time Lambda 201580000 4031600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06234e+03 1.17534e+04 1.90435e+01 6.26278e+01 -8.90488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38043e+04 -1.49616e+04 -1.22917e+05 3.04609e+04 -9.24564e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 5.88737e+01 1.91021e-04 DD step 201584999 load imb.: force 22.6% Step Time Lambda 201585000 4031700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97096e+03 1.18803e+04 2.60176e+01 4.87971e+01 -8.89960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39809e+04 -1.50026e+04 -1.23053e+05 3.01273e+04 -9.29261e+04 Temperature Pressure (bar) Constr. rmsd 2.95070e+02 2.64233e+01 1.96892e-04 DD step 201589999 load imb.: force 22.3% Step Time Lambda 201590000 4031800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97502e+03 1.20799e+04 2.16610e+01 7.50603e+01 -8.86538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.50791e+04 -1.23251e+05 3.06486e+04 -9.26026e+04 Temperature Pressure (bar) Constr. rmsd 3.00175e+02 2.32374e+01 1.88992e-04 DD step 201594999 load imb.: force 20.5% Step Time Lambda 201595000 4031900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12128e+03 1.14714e+04 3.31503e+01 6.37206e+01 -8.90902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35069e+04 -1.48429e+04 -1.22750e+05 3.09388e+04 -9.18117e+04 Temperature Pressure (bar) Constr. rmsd 3.03018e+02 5.21752e+01 1.99782e-04 DD step 201599999 load imb.: force 23.5% Step Time Lambda 201600000 4032000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12633e+03 1.18772e+04 2.53305e+01 7.26128e+01 -8.94710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39616e+04 -1.49243e+04 -1.23255e+05 3.02510e+04 -9.30045e+04 Temperature Pressure (bar) Constr. rmsd 2.96282e+02 -1.14012e+01 2.04029e-04 DD step 201604999 load imb.: force 21.5% Step Time Lambda 201605000 4032100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09300e+03 1.18389e+04 3.88555e+01 5.50775e+01 -8.95977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41958e+04 -1.49334e+04 -1.23701e+05 3.12392e+04 -9.24618e+04 Temperature Pressure (bar) Constr. rmsd 3.05960e+02 4.70356e+01 1.96287e-04 DD step 201609999 load imb.: force 20.2% Step Time Lambda 201610000 4032200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04652e+03 1.18896e+04 2.77361e+01 7.92214e+01 -8.88961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42085e+04 -1.50648e+04 -1.23126e+05 3.00647e+04 -9.30616e+04 Temperature Pressure (bar) Constr. rmsd 2.94457e+02 7.55657e+01 1.91308e-04 DD step 201614999 load imb.: force 19.4% Step Time Lambda 201615000 4032300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01976e+03 1.18440e+04 2.87558e+01 4.30624e+01 -8.93064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38394e+04 -1.50067e+04 -1.23217e+05 3.09713e+04 -9.22457e+04 Temperature Pressure (bar) Constr. rmsd 3.03336e+02 -5.63613e+01 2.05177e-04 DD step 201619999 load imb.: force 24.3% Step Time Lambda 201620000 4032400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86549e+03 1.20978e+04 1.96501e+01 8.60585e+01 -8.86869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37729e+04 -1.50165e+04 -1.22407e+05 3.06867e+04 -9.17207e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 8.21158e+00 1.85562e-04 DD step 201624999 load imb.: force 21.8% Step Time Lambda 201625000 4032500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15477e+03 1.19505e+04 1.23505e+01 6.45680e+01 -8.89843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47222e+04 -1.50532e+04 -1.23578e+05 3.07262e+04 -9.28514e+04 Temperature Pressure (bar) Constr. rmsd 3.00936e+02 3.11917e+01 1.95072e-04 DD step 201629999 load imb.: force 19.7% Step Time Lambda 201630000 4032600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91208e+03 1.16447e+04 2.10505e+01 3.89549e+01 -8.93458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40136e+04 -1.49053e+04 -1.23648e+05 3.04410e+04 -9.32070e+04 Temperature Pressure (bar) Constr. rmsd 2.98142e+02 -2.48995e+01 1.93101e-04 DD step 201634999 load imb.: force 20.1% Step Time Lambda 201635000 4032700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96381e+03 1.20718e+04 1.82493e+01 5.41937e+01 -8.90261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45799e+04 -1.50074e+04 -1.23505e+05 3.05142e+04 -9.29912e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 3.33187e+01 1.90386e-04 DD step 201639999 load imb.: force 19.1% Step Time Lambda 201640000 4032800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20671e+03 1.16517e+04 1.67972e+01 4.91011e+01 -8.95747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36925e+04 -1.50226e+04 -1.23365e+05 3.04851e+04 -9.28803e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 -3.18200e+01 1.89484e-04 DD step 201644999 load imb.: force 20.3% Step Time Lambda 201645000 4032900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07876e+03 1.18292e+04 2.34854e+01 8.80359e+01 -8.94301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37374e+04 -1.50088e+04 -1.23157e+05 3.04479e+04 -9.27088e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 -2.81409e+01 1.98177e-04 DD step 201649999 load imb.: force 21.4% Step Time Lambda 201650000 4033000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09827e+03 1.18707e+04 1.43334e+01 5.10974e+01 -8.94301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43474e+04 -1.50020e+04 -1.23745e+05 3.09064e+04 -9.28386e+04 Temperature Pressure (bar) Constr. rmsd 3.02701e+02 5.01525e+01 1.93934e-04 DD step 201654999 load imb.: force 21.9% Step Time Lambda 201655000 4033100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09640e+03 1.18839e+04 3.01091e+01 6.12532e+01 -8.90648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40600e+04 -1.50343e+04 -1.23087e+05 3.05084e+04 -9.25790e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 1.37124e+01 1.89193e-04 DD step 201659999 load imb.: force 20.2% Step Time Lambda 201660000 4033200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05785e+03 1.20151e+04 1.80783e+01 6.93883e+01 -8.95060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38201e+04 -1.49772e+04 -1.23143e+05 3.03186e+04 -9.28243e+04 Temperature Pressure (bar) Constr. rmsd 2.96944e+02 1.15012e+02 1.86733e-04 DD step 201664999 load imb.: force 20.7% Step Time Lambda 201665000 4033300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96595e+03 1.19571e+04 9.48829e+00 6.84375e+01 -8.92187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38212e+04 -1.49631e+04 -1.23002e+05 3.01494e+04 -9.28526e+04 Temperature Pressure (bar) Constr. rmsd 2.95286e+02 -3.53867e+01 2.02882e-04 DD step 201669999 load imb.: force 23.3% Step Time Lambda 201670000 4033400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05428e+03 1.18301e+04 1.36256e+01 4.62380e+01 -8.94014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41762e+04 -1.51586e+04 -1.23792e+05 3.04504e+04 -9.33416e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 -6.20396e+00 1.98748e-04 DD step 201674999 load imb.: force 21.1% Step Time Lambda 201675000 4033500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88786e+03 1.19864e+04 1.18116e+01 6.03418e+01 -8.92157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.49862e+04 -1.23408e+05 3.05731e+04 -9.28347e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 5.98553e+01 1.97017e-04 DD step 201679999 load imb.: force 22.3% Step Time Lambda 201680000 4033600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01019e+03 1.18194e+04 3.06517e+01 6.41836e+01 -8.88679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.49639e+04 -1.22970e+05 3.10888e+04 -9.18812e+04 Temperature Pressure (bar) Constr. rmsd 3.04487e+02 8.73278e+01 2.00650e-04 DD step 201684999 load imb.: force 24.1% Step Time Lambda 201685000 4033700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08698e+03 1.19830e+04 2.36354e+01 6.84019e+01 -8.90442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41440e+04 -1.50618e+04 -1.23088e+05 3.08140e+04 -9.22740e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 7.13302e+01 2.10009e-04 DD step 201689999 load imb.: force 24.3% Step Time Lambda 201690000 4033800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10869e+03 1.19738e+04 3.58475e+01 6.32450e+01 -8.98363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40774e+04 -1.50656e+04 -1.23798e+05 3.02700e+04 -9.35277e+04 Temperature Pressure (bar) Constr. rmsd 2.96468e+02 2.47790e+01 1.99411e-04 DD step 201694999 load imb.: force 24.8% Step Time Lambda 201695000 4033900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07235e+03 1.19488e+04 1.39347e+01 5.36683e+01 -8.97869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43361e+04 -1.50673e+04 -1.24102e+05 2.99449e+04 -9.41568e+04 Temperature Pressure (bar) Constr. rmsd 2.93283e+02 -5.56485e+01 1.90626e-04 Writing checkpoint, step 201696915 at Wed Apr 8 08:22:38 2015 DD step 201699999 load imb.: force 22.5% Step Time Lambda 201700000 4034000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10782e+03 1.18340e+04 2.53586e+01 4.61529e+01 -8.90496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47860e+04 -1.50309e+04 -1.23853e+05 3.05343e+04 -9.33189e+04 Temperature Pressure (bar) Constr. rmsd 2.99056e+02 8.87338e+01 2.02501e-04 DD step 201704999 load imb.: force 21.7% Step Time Lambda 201705000 4034100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05789e+03 1.19969e+04 1.73912e+01 5.79770e+01 -8.98760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40966e+04 -1.50259e+04 -1.23868e+05 3.06171e+04 -9.32513e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 2.85432e+01 1.96296e-04 DD step 201709999 load imb.: force 23.5% Step Time Lambda 201710000 4034200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26991e+03 1.19561e+04 1.19080e+01 8.36868e+01 -8.94882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38347e+04 -1.51003e+04 -1.23102e+05 3.03825e+04 -9.27190e+04 Temperature Pressure (bar) Constr. rmsd 2.97569e+02 -1.75276e+01 1.88425e-04 DD step 201714999 load imb.: force 20.0% Step Time Lambda 201715000 4034300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98432e+03 1.18170e+04 2.18660e+01 5.99964e+01 -8.98528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30160e+04 -1.49022e+04 -1.22888e+05 3.08123e+04 -9.20755e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 3.73967e+01 1.91432e-04 DD step 201719999 load imb.: force 24.4% Step Time Lambda 201720000 4034400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92977e+03 1.19286e+04 1.54882e+01 6.08145e+01 -8.94018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37710e+04 -1.51031e+04 -1.23341e+05 3.03624e+04 -9.29788e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 6.63453e+01 1.91000e-04 DD step 201724999 load imb.: force 25.3% Step Time Lambda 201725000 4034500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08177e+03 1.18204e+04 1.43327e+01 5.48669e+01 -8.86762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39851e+04 -1.48346e+04 -1.22525e+05 3.06717e+04 -9.18528e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 5.41456e+01 2.10120e-04 DD step 201729999 load imb.: force 23.0% Step Time Lambda 201730000 4034600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00225e+03 1.21086e+04 1.13501e+01 5.49999e+01 -8.88857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43983e+04 -1.51338e+04 -1.23241e+05 3.02777e+04 -9.29629e+04 Temperature Pressure (bar) Constr. rmsd 2.96543e+02 1.08700e+02 1.97652e-04 DD step 201734999 load imb.: force 23.0% Step Time Lambda 201735000 4034700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98920e+03 1.19760e+04 2.52624e+01 5.11606e+01 -8.92838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37935e+04 -1.49946e+04 -1.23030e+05 3.06202e+04 -9.24100e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 -5.15697e+01 2.01561e-04 DD step 201739999 load imb.: force 20.6% Step Time Lambda 201740000 4034800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89922e+03 1.18711e+04 1.37594e+01 7.31214e+01 -8.92748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40579e+04 -1.50698e+04 -1.23545e+05 3.03339e+04 -9.32113e+04 Temperature Pressure (bar) Constr. rmsd 2.97094e+02 -3.33323e+01 2.03781e-04 DD step 201744999 load imb.: force 21.6% Step Time Lambda 201745000 4034900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96833e+03 1.19221e+04 1.66748e+01 5.68394e+01 -8.94472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37319e+04 -1.48779e+04 -1.23093e+05 3.08129e+04 -9.22803e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 -4.61324e+01 2.06226e-04 DD step 201749999 load imb.: force 25.2% Step Time Lambda 201750000 4035000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89088e+03 1.17432e+04 1.41345e+01 7.01051e+01 -8.90560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34325e+04 -1.50215e+04 -1.22792e+05 3.08744e+04 -9.19173e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 -4.77784e+01 2.01265e-04 DD step 201754999 load imb.: force 21.9% Step Time Lambda 201755000 4035100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06500e+03 1.19117e+04 1.42872e+01 6.19162e+01 -8.97019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36357e+04 -1.50402e+04 -1.23325e+05 3.06722e+04 -9.26528e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 -1.11062e+02 1.96635e-04 DD step 201759999 load imb.: force 24.3% Step Time Lambda 201760000 4035200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20277e+03 1.18671e+04 1.34014e+01 6.18388e+01 -8.94352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35635e+04 -1.51202e+04 -1.22974e+05 3.07345e+04 -9.22393e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 2.99335e+01 1.95019e-04 DD step 201764999 load imb.: force 19.3% Step Time Lambda 201765000 4035300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93431e+03 1.16497e+04 3.58643e+01 6.98164e+01 -8.93391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37014e+04 -1.49768e+04 -1.23328e+05 3.10591e+04 -9.22685e+04 Temperature Pressure (bar) Constr. rmsd 3.04197e+02 -2.30965e+01 1.85853e-04 DD step 201769999 load imb.: force 24.9% Step Time Lambda 201770000 4035400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05741e+03 1.17071e+04 1.04826e+01 6.05375e+01 -8.98216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38218e+04 -1.49631e+04 -1.23771e+05 3.04884e+04 -9.32825e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 3.75197e+00 1.99788e-04 DD step 201774999 load imb.: force 22.3% Step Time Lambda 201775000 4035500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10148e+03 1.18467e+04 1.50038e+01 5.69536e+01 -8.92723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41816e+04 -1.50058e+04 -1.23439e+05 3.09506e+04 -9.24889e+04 Temperature Pressure (bar) Constr. rmsd 3.03134e+02 1.24179e+02 1.97446e-04 DD step 201779999 load imb.: force 20.6% Step Time Lambda 201780000 4035600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06223e+03 1.19482e+04 1.11717e+01 6.73526e+01 -8.96770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39451e+04 -1.50655e+04 -1.23599e+05 3.06589e+04 -9.29397e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 -2.57476e+01 1.98713e-04 DD step 201784999 load imb.: force 21.5% Step Time Lambda 201785000 4035700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23060e+03 1.17009e+04 1.45790e+01 5.56662e+01 -8.92043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38622e+04 -1.49071e+04 -1.22972e+05 3.06758e+04 -9.22961e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 -1.24798e+02 1.96557e-04 DD step 201789999 load imb.: force 21.7% Step Time Lambda 201790000 4035800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02306e+03 1.19861e+04 1.72025e+01 6.21998e+01 -8.98013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34178e+04 -1.49310e+04 -1.23062e+05 3.02312e+04 -9.28303e+04 Temperature Pressure (bar) Constr. rmsd 2.96088e+02 -5.46052e+01 1.90412e-04 DD step 201794999 load imb.: force 22.3% Step Time Lambda 201795000 4035900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97938e+03 1.17769e+04 1.61915e+01 6.09988e+01 -8.94256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36164e+04 -1.50889e+04 -1.23297e+05 3.04001e+04 -9.28974e+04 Temperature Pressure (bar) Constr. rmsd 2.97742e+02 -1.30039e+02 2.03626e-04 DD step 201799999 load imb.: force 21.6% Step Time Lambda 201800000 4036000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13517e+03 1.17831e+04 1.63561e+01 4.83446e+01 -8.96542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42665e+04 -1.50714e+04 -1.24009e+05 3.05728e+04 -9.34364e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 6.00269e+01 1.94483e-04 DD step 201804999 load imb.: force 19.4% Step Time Lambda 201805000 4036100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98414e+03 1.17688e+04 6.71629e+00 5.71744e+01 -8.88591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40041e+04 -1.49270e+04 -1.22973e+05 3.09379e+04 -9.20356e+04 Temperature Pressure (bar) Constr. rmsd 3.03009e+02 -1.07312e+02 1.97471e-04 DD step 201809999 load imb.: force 21.1% Step Time Lambda 201810000 4036200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75201e+03 1.18133e+04 1.62847e+01 3.65204e+01 -8.89969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37607e+04 -1.49025e+04 -1.23042e+05 3.07390e+04 -9.23031e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 3.08171e+01 1.96242e-04 DD step 201814999 load imb.: force 22.3% Step Time Lambda 201815000 4036300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91166e+03 1.20131e+04 1.89990e+01 5.66461e+01 -8.90450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37986e+04 -1.50877e+04 -1.22931e+05 3.04012e+04 -9.25298e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 -1.59911e+01 1.95683e-04 DD step 201819999 load imb.: force 22.1% Step Time Lambda 201820000 4036400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08714e+03 1.20704e+04 1.23796e+01 5.70615e+01 -8.84521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47171e+04 -1.52478e+04 -1.23190e+05 3.08635e+04 -9.23264e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 2.45646e+01 2.00755e-04 DD step 201824999 load imb.: force 20.5% Step Time Lambda 201825000 4036500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11022e+03 1.20285e+04 1.34999e+01 6.29914e+01 -8.92589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40444e+04 -1.51147e+04 -1.23203e+05 3.06780e+04 -9.25248e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 -8.76661e+01 1.98626e-04 DD step 201829999 load imb.: force 22.1% Step Time Lambda 201830000 4036600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97592e+03 1.19033e+04 9.28755e+00 5.53863e+01 -8.93503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40173e+04 -1.50191e+04 -1.23443e+05 3.09309e+04 -9.25119e+04 Temperature Pressure (bar) Constr. rmsd 3.02940e+02 -2.11767e+01 1.99457e-04 DD step 201834999 load imb.: force 23.5% Step Time Lambda 201835000 4036700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01423e+03 1.17064e+04 1.89044e+01 7.69221e+01 -8.95162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37291e+04 -1.49738e+04 -1.23403e+05 3.06508e+04 -9.27518e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 5.50812e+01 1.96418e-04 DD step 201839999 load imb.: force 21.5% Step Time Lambda 201840000 4036800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.19845e+04 2.09462e+01 6.18532e+01 -8.95828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41344e+04 -1.50516e+04 -1.23662e+05 3.06507e+04 -9.30111e+04 Temperature Pressure (bar) Constr. rmsd 3.00197e+02 -5.95004e+01 1.95544e-04 DD step 201844999 load imb.: force 22.1% Step Time Lambda 201845000 4036900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13891e+03 1.18666e+04 1.79256e+01 6.39227e+01 -8.95330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41615e+04 -1.50138e+04 -1.23621e+05 3.06825e+04 -9.29384e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 -2.96956e+01 2.02213e-04 DD step 201849999 load imb.: force 20.9% Step Time Lambda 201850000 4037000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08366e+03 1.19082e+04 1.85478e+01 5.97386e+01 -9.00137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38161e+04 -1.50817e+04 -1.23841e+05 3.02446e+04 -9.35968e+04 Temperature Pressure (bar) Constr. rmsd 2.96218e+02 2.57785e-01 1.89519e-04 DD step 201854999 load imb.: force 21.5% Step Time Lambda 201855000 4037100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14725e+03 1.21595e+04 1.65833e+01 4.62889e+01 -8.93887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40417e+04 -1.51035e+04 -1.23164e+05 3.05800e+04 -9.25843e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 4.64426e+01 1.97578e-04 DD step 201859999 load imb.: force 20.1% Step Time Lambda 201860000 4037200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08030e+03 1.21795e+04 1.39083e+01 6.12114e+01 -9.00429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40910e+04 -1.52155e+04 -1.24014e+05 3.05545e+04 -9.34600e+04 Temperature Pressure (bar) Constr. rmsd 2.99254e+02 -2.82442e+01 1.97010e-04 DD step 201864999 load imb.: force 21.8% Step Time Lambda 201865000 4037300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15497e+03 1.18378e+04 3.52650e+01 5.97708e+01 -8.94397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36817e+04 -1.49088e+04 -1.22942e+05 3.06878e+04 -9.22545e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 -8.02407e+01 2.11773e-04 DD step 201869999 load imb.: force 23.2% Step Time Lambda 201870000 4037400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21492e+03 1.19771e+04 3.07339e+01 4.96457e+01 -8.97006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39505e+04 -1.50448e+04 -1.23424e+05 3.05390e+04 -9.28846e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 -3.41268e+01 1.97328e-04 DD step 201874999 load imb.: force 20.4% Step Time Lambda 201875000 4037500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04551e+03 1.17641e+04 1.59409e+01 6.63138e+01 -8.88539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44675e+04 -1.49709e+04 -1.23401e+05 3.09099e+04 -9.24907e+04 Temperature Pressure (bar) Constr. rmsd 3.02734e+02 -3.73808e+01 1.98989e-04 DD step 201879999 load imb.: force 24.4% Step Time Lambda 201880000 4037600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05064e+03 1.20148e+04 2.00256e+01 6.26870e+01 -8.94171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32669e+04 -1.50771e+04 -1.22613e+05 3.08126e+04 -9.18004e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 -1.10184e+02 1.99269e-04 DD step 201884999 load imb.: force 22.5% Step Time Lambda 201885000 4037700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13461e+03 1.21304e+04 1.27501e+01 7.22001e+01 -8.96731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45069e+04 -1.52607e+04 -1.24091e+05 3.00211e+04 -9.40695e+04 Temperature Pressure (bar) Constr. rmsd 2.94030e+02 -5.20377e+01 1.82651e-04 DD step 201889999 load imb.: force 22.4% Step Time Lambda 201890000 4037800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23193e+03 1.18160e+04 1.30036e+01 6.76208e+01 -8.91953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38823e+04 -1.49963e+04 -1.22945e+05 3.06705e+04 -9.22749e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 2.65679e+01 1.91379e-04 DD step 201894999 load imb.: force 21.5% Step Time Lambda 201895000 4037900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19778e+03 1.18195e+04 1.41745e+01 6.51839e+01 -8.94745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40050e+04 -1.49743e+04 -1.23357e+05 3.04735e+04 -9.28837e+04 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 -7.61185e+01 1.94607e-04 DD step 201899999 load imb.: force 24.2% Step Time Lambda 201900000 4038000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99177e+03 1.18572e+04 2.75588e+01 5.74846e+01 -8.90718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34161e+04 -1.49760e+04 -1.22530e+05 3.06550e+04 -9.18748e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 1.55266e+01 1.85664e-04 DD step 201904999 load imb.: force 23.7% Step Time Lambda 201905000 4038100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47939e+03 1.21681e+04 2.07003e+01 6.99029e+01 -8.94988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48492e+04 -1.53494e+04 -1.23959e+05 3.07943e+04 -9.31651e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 1.24667e+01 1.90376e-04 DD step 201909999 load imb.: force 20.8% Step Time Lambda 201910000 4038200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07140e+03 1.18811e+04 2.05457e+01 4.45732e+01 -8.92286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37900e+04 -1.50144e+04 -1.23015e+05 3.08817e+04 -9.21337e+04 Temperature Pressure (bar) Constr. rmsd 3.02458e+02 4.81054e+00 1.91968e-04 DD step 201914999 load imb.: force 20.7% Step Time Lambda 201915000 4038300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86644e+03 1.19616e+04 9.32113e+00 4.60148e+01 -8.93210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36471e+04 -1.50673e+04 -1.23152e+05 3.08182e+04 -9.23338e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 -4.27179e+01 2.07665e-04 DD step 201919999 load imb.: force 20.9% Step Time Lambda 201920000 4038400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16167e+03 1.18080e+04 2.67880e+01 6.56375e+01 -8.97229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35788e+04 -1.49079e+04 -1.23148e+05 3.03839e+04 -9.27637e+04 Temperature Pressure (bar) Constr. rmsd 2.97583e+02 3.68885e+01 1.93679e-04 DD step 201924999 load imb.: force 21.9% Step Time Lambda 201925000 4038500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04787e+03 1.21250e+04 2.67655e+01 6.46111e+01 -8.94860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35456e+04 -1.50337e+04 -1.22801e+05 3.11879e+04 -9.16132e+04 Temperature Pressure (bar) Constr. rmsd 3.05458e+02 -4.12223e+00 2.07678e-04 DD step 201929999 load imb.: force 19.7% Step Time Lambda 201930000 4038600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97840e+03 1.19029e+04 1.56342e+01 7.70688e+01 -8.96027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35864e+04 -1.49382e+04 -1.23153e+05 3.01111e+04 -9.30422e+04 Temperature Pressure (bar) Constr. rmsd 2.94912e+02 -6.29550e+01 1.89742e-04 DD step 201934999 load imb.: force 22.0% Step Time Lambda 201935000 4038700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85331e+03 1.22622e+04 1.49080e+01 3.99478e+01 -8.91054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47126e+04 -1.51656e+04 -1.23813e+05 3.06529e+04 -9.31604e+04 Temperature Pressure (bar) Constr. rmsd 3.00218e+02 -3.42871e+01 1.98158e-04 DD step 201939999 load imb.: force 21.0% Step Time Lambda 201940000 4038800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24043e+03 1.20076e+04 1.15913e+01 4.14063e+01 -8.92179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38285e+04 -1.50902e+04 -1.22836e+05 3.05422e+04 -9.22935e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 -4.32422e+01 2.01012e-04 DD step 201944999 load imb.: force 21.3% Step Time Lambda 201945000 4038900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02503e+03 1.20400e+04 2.02022e+01 8.26650e+01 -8.91278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38691e+04 -1.50365e+04 -1.22866e+05 3.06599e+04 -9.22057e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 -3.67028e+01 1.97329e-04 DD step 201949999 load imb.: force 22.8% Step Time Lambda 201950000 4039000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93937e+03 1.16731e+04 1.61141e+01 6.14936e+01 -8.97414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36768e+04 -1.48815e+04 -1.23610e+05 3.05317e+04 -9.30779e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 -2.79518e+01 1.96364e-04 DD step 201954999 load imb.: force 24.5% Step Time Lambda 201955000 4039100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13229e+03 1.20334e+04 2.43208e+01 5.44777e+01 -8.90043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42280e+04 -1.50147e+04 -1.23003e+05 3.10326e+04 -9.19699e+04 Temperature Pressure (bar) Constr. rmsd 3.03937e+02 9.14790e+01 1.92232e-04 DD step 201959999 load imb.: force 20.6% Step Time Lambda 201960000 4039200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01375e+03 1.18786e+04 6.42155e+00 6.30643e+01 -8.94690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38821e+04 -1.49820e+04 -1.23371e+05 3.06642e+04 -9.27069e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 -2.33614e+01 2.09525e-04 DD step 201964999 load imb.: force 22.4% Step Time Lambda 201965000 4039300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26929e+03 1.18301e+04 1.15006e+01 6.55566e+01 -8.87246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45593e+04 -1.52331e+04 -1.23340e+05 3.07143e+04 -9.26262e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 2.10959e+00 1.91283e-04 DD step 201969999 load imb.: force 21.3% Step Time Lambda 201970000 4039400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03159e+03 1.17933e+04 2.48766e+01 5.49868e+01 -8.85042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44986e+04 -1.51099e+04 -1.23208e+05 3.07288e+04 -9.24791e+04 Temperature Pressure (bar) Constr. rmsd 3.00961e+02 3.66367e+01 1.87393e-04 DD step 201974999 load imb.: force 21.6% Step Time Lambda 201975000 4039500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99550e+03 1.17856e+04 8.78808e+00 6.32625e+01 -8.90912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34993e+04 -1.48988e+04 -1.22636e+05 3.08096e+04 -9.18265e+04 Temperature Pressure (bar) Constr. rmsd 3.01753e+02 -1.82078e+01 2.05126e-04 DD step 201979999 load imb.: force 21.1% Step Time Lambda 201980000 4039600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14769e+03 1.18202e+04 1.62431e+01 9.02848e+01 -8.99179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41335e+04 -1.50336e+04 -1.24011e+05 3.06470e+04 -9.33636e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 7.84653e+01 1.97249e-04 DD step 201984999 load imb.: force 20.6% Step Time Lambda 201985000 4039700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90327e+03 1.17229e+04 1.03710e+01 7.28314e+01 -8.97631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32250e+04 -1.49924e+04 -1.23271e+05 3.08106e+04 -9.24606e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 -3.35429e+01 1.92807e-04 DD step 201989999 load imb.: force 23.4% Step Time Lambda 201990000 4039800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11102e+03 1.20115e+04 1.10414e+01 5.40588e+01 -8.94985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44466e+04 -1.51067e+04 -1.23864e+05 3.07306e+04 -9.31335e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 1.92741e+01 1.87455e-04 DD step 201994999 load imb.: force 20.4% Step Time Lambda 201995000 4039900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94178e+03 1.19529e+04 3.08454e+01 6.37160e+01 -8.88092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38637e+04 -1.49558e+04 -1.22639e+05 3.03164e+04 -9.23231e+04 Temperature Pressure (bar) Constr. rmsd 2.96922e+02 -5.70982e+01 1.98262e-04 DD step 201999999 load imb.: force 20.8% Step Time Lambda 202000000 4040000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86037e+03 1.17843e+04 1.73205e+01 4.05299e+01 -8.91538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34977e+04 -1.49697e+04 -1.22919e+05 3.04959e+04 -9.24227e+04 Temperature Pressure (bar) Constr. rmsd 2.98680e+02 -2.08759e+01 2.02873e-04 DD step 202004999 load imb.: force 18.9% Step Time Lambda 202005000 4040100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01001e+03 1.20226e+04 2.25214e+01 6.98598e+01 -8.92987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40554e+04 -1.50715e+04 -1.23301e+05 3.06129e+04 -9.26878e+04 Temperature Pressure (bar) Constr. rmsd 2.99826e+02 -4.25867e+01 2.00682e-04 DD step 202009999 load imb.: force 21.9% Step Time Lambda 202010000 4040200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06572e+03 1.18435e+04 1.95320e+01 6.18067e+01 -8.97850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35850e+04 -1.49787e+04 -1.23358e+05 3.06502e+04 -9.27081e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 -3.62785e+00 1.92855e-04 DD step 202014999 load imb.: force 21.8% Step Time Lambda 202015000 4040300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01433e+03 1.17593e+04 1.78712e+01 6.47121e+01 -8.91243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34213e+04 -1.48586e+04 -1.22548e+05 3.08812e+04 -9.16667e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 5.95869e+01 1.91065e-04 DD step 202019999 load imb.: force 19.3% Step Time Lambda 202020000 4040400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10578e+03 1.20144e+04 1.55030e+01 6.18770e+01 -8.86743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45354e+04 -1.52353e+04 -1.23248e+05 3.06398e+04 -9.26077e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 5.07459e+01 2.09037e-04 DD step 202024999 load imb.: force 20.3% Step Time Lambda 202025000 4040500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01676e+03 1.20892e+04 1.89671e+01 5.37102e+01 -8.90124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41935e+04 -1.50522e+04 -1.23079e+05 3.06618e+04 -9.24176e+04 Temperature Pressure (bar) Constr. rmsd 3.00305e+02 2.62522e+01 1.89026e-04 DD step 202029999 load imb.: force 23.6% Step Time Lambda 202030000 4040600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95114e+03 1.19652e+04 2.59446e+01 5.42176e+01 -8.93034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43997e+04 -1.49003e+04 -1.23607e+05 3.05976e+04 -9.30093e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 -2.66968e+01 1.91264e-04 DD step 202034999 load imb.: force 21.4% Step Time Lambda 202035000 4040700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08653e+03 1.17394e+04 2.03854e+01 5.57953e+01 -8.88701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36777e+04 -1.50346e+04 -1.22680e+05 3.06639e+04 -9.20164e+04 Temperature Pressure (bar) Constr. rmsd 3.00325e+02 4.35696e+01 1.92814e-04 DD step 202039999 load imb.: force 20.8% Step Time Lambda 202040000 4040800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15976e+03 1.18971e+04 1.43177e+01 5.36051e+01 -8.93452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36929e+04 -1.49753e+04 -1.22889e+05 3.00761e+04 -9.28124e+04 Temperature Pressure (bar) Constr. rmsd 2.94569e+02 1.02834e+02 1.90479e-04 DD step 202044999 load imb.: force 20.1% Step Time Lambda 202045000 4040900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27835e+03 1.19617e+04 1.35352e+01 6.27289e+01 -8.89374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45340e+04 -1.52410e+04 -1.23396e+05 3.10992e+04 -9.22969e+04 Temperature Pressure (bar) Constr. rmsd 3.04589e+02 -1.80679e+01 2.03554e-04 DD step 202049999 load imb.: force 24.1% Step Time Lambda 202050000 4041000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98892e+03 1.18518e+04 2.44370e+01 5.62227e+01 -8.89939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41324e+04 -1.50039e+04 -1.23209e+05 3.06534e+04 -9.25554e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -8.54253e+00 1.95621e-04 DD step 202054999 load imb.: force 23.0% Step Time Lambda 202055000 4041100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17408e+03 1.18790e+04 1.64750e+01 5.81129e+01 -8.97722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43306e+04 -1.50515e+04 -1.24027e+05 3.10745e+04 -9.29521e+04 Temperature Pressure (bar) Constr. rmsd 3.04348e+02 2.77990e+01 1.98850e-04 DD step 202059999 load imb.: force 23.2% Step Time Lambda 202060000 4041200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99935e+03 1.18105e+04 7.71618e+00 6.09315e+01 -8.86121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40447e+04 -1.49783e+04 -1.22757e+05 3.04903e+04 -9.22663e+04 Temperature Pressure (bar) Constr. rmsd 2.98625e+02 1.09533e+02 1.96085e-04 DD step 202064999 load imb.: force 20.0% Step Time Lambda 202065000 4041300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13396e+03 1.17970e+04 1.56757e+01 5.91101e+01 -8.96484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30106e+04 -1.50529e+04 -1.22706e+05 3.08943e+04 -9.18119e+04 Temperature Pressure (bar) Constr. rmsd 3.02582e+02 7.29962e+01 2.09080e-04 DD step 202069999 load imb.: force 21.2% Step Time Lambda 202070000 4041400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96083e+03 1.18424e+04 1.04019e+01 6.58423e+01 -8.94356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36930e+04 -1.49570e+04 -1.23206e+05 3.08454e+04 -9.23608e+04 Temperature Pressure (bar) Constr. rmsd 3.02103e+02 1.19299e+01 2.02622e-04 DD step 202074999 load imb.: force 19.6% Step Time Lambda 202075000 4041500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09667e+03 1.17305e+04 1.50990e+01 7.12450e+01 -8.92134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35370e+04 -1.48971e+04 -1.22734e+05 3.01818e+04 -9.25522e+04 Temperature Pressure (bar) Constr. rmsd 2.95604e+02 1.26081e+02 1.83641e-04 DD step 202079999 load imb.: force 20.0% Step Time Lambda 202080000 4041600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26153e+03 1.21282e+04 1.66670e+01 5.22264e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37192e+04 -1.50771e+04 -1.22727e+05 3.06034e+04 -9.21232e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 -6.27835e+01 1.98578e-04 DD step 202084999 load imb.: force 22.6% Step Time Lambda 202085000 4041700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02464e+03 1.17629e+04 5.60801e+00 5.14424e+01 -8.90312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36719e+04 -1.49251e+04 -1.22784e+05 3.09941e+04 -9.17894e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 -6.50817e-01 1.95715e-04 DD step 202089999 load imb.: force 22.3% Step Time Lambda 202090000 4041800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14303e+03 1.19100e+04 1.36953e+01 5.56785e+01 -8.88921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39499e+04 -1.49818e+04 -1.22701e+05 3.00340e+04 -9.26674e+04 Temperature Pressure (bar) Constr. rmsd 2.94156e+02 2.27500e+01 1.83463e-04 DD step 202094999 load imb.: force 21.7% Step Time Lambda 202095000 4041900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09264e+03 1.18982e+04 1.22903e+01 5.02222e+01 -8.98598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39943e+04 -1.50432e+04 -1.23844e+05 3.06439e+04 -9.32001e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -4.46782e+00 1.98160e-04 DD step 202099999 load imb.: force 25.9% Step Time Lambda 202100000 4042000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09987e+03 1.19593e+04 2.92427e+01 4.92921e+01 -8.88430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40099e+04 -1.50443e+04 -1.22759e+05 3.07605e+04 -9.19989e+04 Temperature Pressure (bar) Constr. rmsd 3.01272e+02 4.41219e+01 1.93472e-04 DD step 202104999 load imb.: force 24.0% Step Time Lambda 202105000 4042100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06415e+03 1.20637e+04 9.64652e+00 6.25290e+01 -8.82585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50171e+04 -1.52305e+04 -1.23306e+05 3.08713e+04 -9.24348e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 1.03759e+02 1.86626e-04 DD step 202109999 load imb.: force 23.3% Step Time Lambda 202110000 4042200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00645e+03 1.19109e+04 1.97576e+01 8.54910e+01 -8.89286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38157e+04 -1.49757e+04 -1.22697e+05 3.08801e+04 -9.18173e+04 Temperature Pressure (bar) Constr. rmsd 3.02443e+02 1.72482e+01 1.93590e-04 DD step 202114999 load imb.: force 22.5% Step Time Lambda 202115000 4042300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96309e+03 1.18848e+04 5.35768e+00 5.37906e+01 -8.92777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41131e+04 -1.51286e+04 -1.23612e+05 3.06766e+04 -9.29358e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 1.00620e+01 2.00871e-04 DD step 202119999 load imb.: force 22.8% Step Time Lambda 202120000 4042400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03262e+03 1.19063e+04 2.04967e+01 4.24169e+01 -9.00270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35891e+04 -1.50138e+04 -1.23628e+05 3.09462e+04 -9.26818e+04 Temperature Pressure (bar) Constr. rmsd 3.03090e+02 -1.49277e+01 1.92671e-04 DD step 202124999 load imb.: force 21.0% Step Time Lambda 202125000 4042500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98403e+03 1.18722e+04 8.24914e+00 5.06963e+01 -8.95473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40071e+04 -1.50382e+04 -1.23677e+05 3.00604e+04 -9.36170e+04 Temperature Pressure (bar) Constr. rmsd 2.94415e+02 -5.25494e+00 2.00192e-04 DD step 202129999 load imb.: force 19.7% Step Time Lambda 202130000 4042600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99292e+03 1.18161e+04 1.39763e+01 6.41296e+01 -8.94711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43961e+04 -1.49682e+04 -1.23948e+05 3.04862e+04 -9.34622e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 5.51364e+01 1.97147e-04 DD step 202134999 load imb.: force 22.2% Step Time Lambda 202135000 4042700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01119e+03 1.19961e+04 1.20206e+01 7.98875e+01 -8.89008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44558e+04 -1.51308e+04 -1.23388e+05 3.06203e+04 -9.27680e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 1.02783e+02 1.86896e-04 DD step 202139999 load imb.: force 24.8% Step Time Lambda 202140000 4042800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97555e+03 1.19302e+04 2.11968e+01 6.85914e+01 -8.86353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36776e+04 -1.49872e+04 -1.22305e+05 3.05867e+04 -9.17180e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -2.11378e+01 1.90674e-04 DD step 202144999 load imb.: force 23.2% Step Time Lambda 202145000 4042900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10700e+03 1.17836e+04 2.24904e+01 5.15745e+01 -8.90594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38614e+04 -1.50858e+04 -1.23042e+05 3.07438e+04 -9.22981e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 1.31119e+01 1.88204e-04 DD step 202149999 load imb.: force 21.6% Step Time Lambda 202150000 4043000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00026e+03 1.19251e+04 2.19336e+01 4.92664e+01 -8.90326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35554e+04 -1.50276e+04 -1.22619e+05 3.05016e+04 -9.21175e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 6.08306e+01 2.00154e-04 DD step 202154999 load imb.: force 23.8% Step Time Lambda 202155000 4043100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93686e+03 1.18760e+04 1.58600e+01 4.93296e+01 -8.92981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43950e+04 -1.50126e+04 -1.23828e+05 3.06839e+04 -9.31437e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 -2.27252e+01 1.99184e-04 Writing checkpoint, step 202155340 at Wed Apr 8 08:37:38 2015 DD step 202159999 load imb.: force 20.3% Step Time Lambda 202160000 4043200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16231e+03 1.19617e+04 1.22646e+01 9.81364e+01 -8.94329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39585e+04 -1.50153e+04 -1.23172e+05 3.04960e+04 -9.26763e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 5.89954e+00 1.97701e-04 DD step 202164999 load imb.: force 21.9% Step Time Lambda 202165000 4043300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97477e+03 1.18516e+04 2.42921e+01 8.93074e+01 -8.91545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37829e+04 -1.48244e+04 -1.22822e+05 3.03305e+04 -9.24914e+04 Temperature Pressure (bar) Constr. rmsd 2.97060e+02 -3.02070e+01 2.01493e-04 DD step 202169999 load imb.: force 18.4% Step Time Lambda 202170000 4043400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98211e+03 1.17788e+04 1.08339e+01 4.86979e+01 -8.93216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33932e+04 -1.50554e+04 -1.22950e+05 3.01067e+04 -9.28430e+04 Temperature Pressure (bar) Constr. rmsd 2.94869e+02 3.68663e+01 1.92789e-04 DD step 202174999 load imb.: force 20.3% Step Time Lambda 202175000 4043500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22267e+03 1.21675e+04 2.23245e+01 3.71328e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42279e+04 -1.51508e+04 -1.23121e+05 3.06210e+04 -9.24999e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -4.62879e+01 1.91265e-04 DD step 202179999 load imb.: force 23.0% Step Time Lambda 202180000 4043600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02254e+03 1.19968e+04 1.31467e+01 5.13367e+01 -8.93320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43299e+04 -1.51062e+04 -1.23684e+05 3.05842e+04 -9.31002e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 4.07476e+01 1.89654e-04 DD step 202184999 load imb.: force 24.8% Step Time Lambda 202185000 4043700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80264e+03 1.18710e+04 2.84116e+01 7.07892e+01 -8.96022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33601e+04 -1.48050e+04 -1.22994e+05 3.05891e+04 -9.24053e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -3.26822e+00 1.99373e-04 DD step 202189999 load imb.: force 21.0% Step Time Lambda 202190000 4043800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85115e+03 1.19674e+04 2.30039e+01 4.12521e+01 -8.88403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42056e+04 -1.50308e+04 -1.23194e+05 3.06380e+04 -9.25559e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 2.44078e+01 1.91568e-04 DD step 202194999 load imb.: force 19.7% Step Time Lambda 202195000 4043900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85686e+03 1.20057e+04 3.06224e+01 4.22327e+01 -8.94008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44450e+04 -1.50525e+04 -1.23963e+05 3.02624e+04 -9.37005e+04 Temperature Pressure (bar) Constr. rmsd 2.96393e+02 6.04626e+01 1.88257e-04 DD step 202199999 load imb.: force 20.6% Step Time Lambda 202200000 4044000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21208e+03 1.20142e+04 2.43587e+01 6.09408e+01 -8.89532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41377e+04 -1.51874e+04 -1.22967e+05 3.08381e+04 -9.21285e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -1.00046e+02 1.96460e-04 DD step 202204999 load imb.: force 20.9% Step Time Lambda 202205000 4044100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95507e+03 1.18442e+04 1.77109e+01 5.84513e+01 -8.92536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39704e+04 -1.50601e+04 -1.23409e+05 3.04558e+04 -9.29528e+04 Temperature Pressure (bar) Constr. rmsd 2.98287e+02 4.23575e+00 1.86519e-04 DD step 202209999 load imb.: force 21.6% Step Time Lambda 202210000 4044200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91091e+03 1.17662e+04 1.33682e+01 6.41135e+01 -8.86838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39058e+04 -1.48930e+04 -1.22728e+05 3.07307e+04 -9.19974e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -2.02115e+01 1.79304e-04 DD step 202214999 load imb.: force 20.2% Step Time Lambda 202215000 4044300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89653e+03 1.19442e+04 1.36635e+01 6.50625e+01 -8.90567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39094e+04 -1.51196e+04 -1.23166e+05 3.05209e+04 -9.26453e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 -1.21773e+01 1.97362e-04 DD step 202219999 load imb.: force 22.9% Step Time Lambda 202220000 4044400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07599e+03 1.19401e+04 1.92252e+01 3.90311e+01 -8.99680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43310e+04 -1.50834e+04 -1.24308e+05 3.04633e+04 -9.38448e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 -4.45876e+01 1.84987e-04 DD step 202224999 load imb.: force 20.7% Step Time Lambda 202225000 4044500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23620e+03 1.17900e+04 1.87371e+01 6.34774e+01 -8.96763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42949e+04 -1.50528e+04 -1.23916e+05 3.10956e+04 -9.28200e+04 Temperature Pressure (bar) Constr. rmsd 3.04553e+02 -2.83991e+01 2.00108e-04 DD step 202229999 load imb.: force 21.2% Step Time Lambda 202230000 4044600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03296e+03 1.18436e+04 1.91182e+01 6.10835e+01 -8.94819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43548e+04 -1.50521e+04 -1.23932e+05 3.03485e+04 -9.35837e+04 Temperature Pressure (bar) Constr. rmsd 2.97236e+02 5.19208e+01 1.86906e-04 DD step 202234999 load imb.: force 18.8% Step Time Lambda 202235000 4044700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00114e+03 1.18022e+04 1.97515e+01 4.84946e+01 -8.95295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37777e+04 -1.49485e+04 -1.23384e+05 3.07184e+04 -9.26656e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 4.89269e+01 1.90306e-04 DD step 202239999 load imb.: force 25.4% Step Time Lambda 202240000 4044800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07513e+03 1.17582e+04 2.42803e+01 5.40670e+01 -8.97375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38539e+04 -1.50507e+04 -1.23730e+05 3.10004e+04 -9.27300e+04 Temperature Pressure (bar) Constr. rmsd 3.03621e+02 -1.08215e+01 2.02915e-04 DD step 202244999 load imb.: force 22.8% Step Time Lambda 202245000 4044900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22989e+03 1.20473e+04 1.65858e+01 6.90104e+01 -8.96101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40214e+04 -1.50826e+04 -1.23351e+05 3.03751e+04 -9.29762e+04 Temperature Pressure (bar) Constr. rmsd 2.97497e+02 -3.39407e+01 1.94472e-04 DD step 202249999 load imb.: force 22.0% Step Time Lambda 202250000 4045000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27744e+03 1.18589e+04 1.77160e+01 5.10361e+01 -8.93503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38923e+04 -1.51020e+04 -1.23140e+05 3.05247e+04 -9.26148e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 7.55307e+00 1.99680e-04 DD step 202254999 load imb.: force 19.4% Step Time Lambda 202255000 4045100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08029e+03 1.19739e+04 2.18170e+01 6.96271e+01 -8.92767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42658e+04 -1.51951e+04 -1.23592e+05 3.04658e+04 -9.31261e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -7.63802e+01 2.02735e-04 DD step 202259999 load imb.: force 21.8% Step Time Lambda 202260000 4045200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94923e+03 1.18789e+04 1.44248e+01 6.84701e+01 -8.96763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40387e+04 -1.50184e+04 -1.23822e+05 3.03648e+04 -9.34575e+04 Temperature Pressure (bar) Constr. rmsd 2.97396e+02 -2.10103e+01 1.90368e-04 DD step 202264999 load imb.: force 20.4% Step Time Lambda 202265000 4045300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06658e+03 1.17366e+04 1.70048e+01 5.17582e+01 -8.90193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38327e+04 -1.49030e+04 -1.22883e+05 3.05637e+04 -9.23193e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 2.06370e+01 1.92589e-04 DD step 202269999 load imb.: force 20.9% Step Time Lambda 202270000 4045400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12303e+03 1.19891e+04 2.16140e+01 4.87828e+01 -8.92206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41697e+04 -1.50417e+04 -1.23250e+05 3.03297e+04 -9.29198e+04 Temperature Pressure (bar) Constr. rmsd 2.97052e+02 -9.52365e+01 2.02481e-04 DD step 202274999 load imb.: force 21.0% Step Time Lambda 202275000 4045500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96547e+03 1.18985e+04 3.05840e+01 4.85570e+01 -8.91981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35180e+04 -1.49252e+04 -1.22698e+05 3.06212e+04 -9.20770e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 5.22784e+01 1.99783e-04 DD step 202279999 load imb.: force 21.3% Step Time Lambda 202280000 4045600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93921e+03 1.19283e+04 1.99115e+01 4.35417e+01 -8.96367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.50432e+04 -1.23754e+05 3.02505e+04 -9.35033e+04 Temperature Pressure (bar) Constr. rmsd 2.96277e+02 -6.06990e+01 1.84875e-04 DD step 202284999 load imb.: force 22.9% Step Time Lambda 202285000 4045700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07950e+03 1.18332e+04 1.39784e+01 4.41168e+01 -8.96454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39300e+04 -1.50357e+04 -1.23640e+05 3.06142e+04 -9.30261e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 8.32604e+01 1.94003e-04 DD step 202289999 load imb.: force 23.0% Step Time Lambda 202290000 4045800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17718e+03 1.18635e+04 1.39641e+01 6.26384e+01 -8.90545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41478e+04 -1.50278e+04 -1.23113e+05 3.07771e+04 -9.23357e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 -4.76171e+01 2.00906e-04 DD step 202294999 load imb.: force 21.2% Step Time Lambda 202295000 4045900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10602e+03 1.20659e+04 1.76654e+01 7.82231e+01 -8.89585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40992e+04 -1.51307e+04 -1.22920e+05 3.03885e+04 -9.25320e+04 Temperature Pressure (bar) Constr. rmsd 2.97628e+02 6.94832e+01 1.91560e-04 DD step 202299999 load imb.: force 21.0% Step Time Lambda 202300000 4046000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04911e+03 1.19630e+04 1.14698e+01 6.76557e+01 -8.95739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38569e+04 -1.50283e+04 -1.23368e+05 3.04495e+04 -9.29184e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 2.31357e+01 1.93701e-04 DD step 202304999 load imb.: force 20.4% Step Time Lambda 202305000 4046100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05626e+03 1.21433e+04 9.21843e+00 5.18922e+01 -8.95610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41072e+04 -1.51694e+04 -1.23577e+05 3.03988e+04 -9.31782e+04 Temperature Pressure (bar) Constr. rmsd 2.97729e+02 -4.67798e+01 1.85751e-04 DD step 202309999 load imb.: force 20.1% Step Time Lambda 202310000 4046200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11071e+03 1.20602e+04 1.31039e+01 4.57404e+01 -8.93106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44374e+04 -1.50960e+04 -1.23614e+05 3.05617e+04 -9.30525e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 -6.87179e+01 2.14376e-04 DD step 202314999 load imb.: force 20.6% Step Time Lambda 202315000 4046300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01235e+03 1.19362e+04 2.24816e+01 5.03008e+01 -8.92296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43327e+04 -1.52253e+04 -1.23766e+05 3.01672e+04 -9.35991e+04 Temperature Pressure (bar) Constr. rmsd 2.95460e+02 1.81333e+01 1.89497e-04 DD step 202319999 load imb.: force 22.4% Step Time Lambda 202320000 4046400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08727e+03 1.18277e+04 1.02681e+01 6.05836e+01 -8.88188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40093e+04 -1.49944e+04 -1.22837e+05 3.06941e+04 -9.21427e+04 Temperature Pressure (bar) Constr. rmsd 3.00621e+02 -5.54803e+01 1.91659e-04 DD step 202324999 load imb.: force 23.0% Step Time Lambda 202325000 4046500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87495e+03 1.20075e+04 1.42815e+01 7.74139e+01 -8.92112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38636e+04 -1.49137e+04 -1.23014e+05 3.10926e+04 -9.19217e+04 Temperature Pressure (bar) Constr. rmsd 3.04524e+02 1.97194e+01 2.09997e-04 DD step 202329999 load imb.: force 21.5% Step Time Lambda 202330000 4046600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08215e+03 1.19936e+04 1.23606e+01 7.97242e+01 -8.95881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44683e+04 -1.51141e+04 -1.24003e+05 3.03530e+04 -9.36497e+04 Temperature Pressure (bar) Constr. rmsd 2.97280e+02 6.69310e+01 1.97865e-04 DD step 202334999 load imb.: force 20.5% Step Time Lambda 202335000 4046700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11985e+03 1.18094e+04 7.03273e+00 6.72777e+01 -8.95523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35608e+04 -1.49374e+04 -1.23047e+05 3.06839e+04 -9.23631e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 1.60909e+01 1.96431e-04 DD step 202339999 load imb.: force 20.6% Step Time Lambda 202340000 4046800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99549e+03 1.19795e+04 1.47273e+01 6.49455e+01 -8.94720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44542e+04 -1.49296e+04 -1.23801e+05 3.09798e+04 -9.28214e+04 Temperature Pressure (bar) Constr. rmsd 3.03419e+02 5.25907e+01 2.13366e-04 DD step 202344999 load imb.: force 22.0% Step Time Lambda 202345000 4046900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18645e+03 1.18618e+04 2.18457e+01 5.44946e+01 -8.91237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41472e+04 -1.49884e+04 -1.23135e+05 3.05891e+04 -9.25456e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 1.80236e+01 1.93531e-04 DD step 202349999 load imb.: force 23.9% Step Time Lambda 202350000 4047000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09599e+03 1.17476e+04 1.88544e+01 4.70142e+01 -8.94394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30779e+04 -1.49618e+04 -1.22570e+05 3.04347e+04 -9.21350e+04 Temperature Pressure (bar) Constr. rmsd 2.98081e+02 -4.21750e+01 1.93912e-04 DD step 202354999 load imb.: force 21.5% Step Time Lambda 202355000 4047100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13131e+03 1.16769e+04 5.30743e+00 6.04030e+01 -8.98250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37057e+04 -1.49303e+04 -1.23587e+05 3.04461e+04 -9.31409e+04 Temperature Pressure (bar) Constr. rmsd 2.98192e+02 2.43298e+01 1.92774e-04 DD step 202359999 load imb.: force 23.6% Step Time Lambda 202360000 4047200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88938e+03 1.20410e+04 2.39405e+01 5.38962e+01 -8.90868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49707e+04 -1.50453e+04 -1.24094e+05 3.05972e+04 -9.34973e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 -3.51605e+01 1.98961e-04 DD step 202364999 load imb.: force 22.1% Step Time Lambda 202365000 4047300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93760e+03 1.18919e+04 2.31846e+01 6.37874e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33568e+04 -1.49458e+04 -1.22709e+05 3.03381e+04 -9.23704e+04 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 1.03941e+01 2.02330e-04 DD step 202369999 load imb.: force 21.6% Step Time Lambda 202370000 4047400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88738e+03 1.19142e+04 1.90534e+01 5.65856e+01 -8.89282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37061e+04 -1.49835e+04 -1.22741e+05 3.09608e+04 -9.17798e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 -2.67438e+01 1.97176e-04 DD step 202374999 load imb.: force 23.5% Step Time Lambda 202375000 4047500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11508e+03 1.20445e+04 1.19167e+01 5.00854e+01 -8.94076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43800e+04 -1.51259e+04 -1.23692e+05 3.01103e+04 -9.35816e+04 Temperature Pressure (bar) Constr. rmsd 2.94903e+02 6.69531e+01 1.98157e-04 DD step 202379999 load imb.: force 20.0% Step Time Lambda 202380000 4047600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05895e+03 1.18465e+04 2.41302e+01 4.75138e+01 -8.92728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36700e+04 -1.48943e+04 -1.22860e+05 3.05597e+04 -9.23004e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 5.80725e+01 2.01450e-04 DD step 202384999 load imb.: force 22.0% Step Time Lambda 202385000 4047700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.20828e+04 1.44352e+01 5.50963e+01 -8.98625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37771e+04 -1.50779e+04 -1.23489e+05 3.04684e+04 -9.30206e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 2.15935e+01 1.96274e-04 DD step 202389999 load imb.: force 24.7% Step Time Lambda 202390000 4047800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02932e+03 1.16700e+04 1.21141e+01 5.53675e+01 -8.96285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28960e+04 -1.49183e+04 -1.22676e+05 3.04987e+04 -9.21773e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 3.06282e+01 2.07349e-04 DD step 202394999 load imb.: force 22.5% Step Time Lambda 202395000 4047900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92465e+03 1.16921e+04 9.01054e+00 5.22330e+01 -8.94766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38576e+04 -1.49434e+04 -1.23600e+05 3.06388e+04 -9.29608e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 -1.77261e+01 2.05132e-04 DD step 202399999 load imb.: force 20.7% Step Time Lambda 202400000 4048000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14537e+03 1.19838e+04 2.03970e+01 6.47422e+01 -8.92646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38371e+04 -1.51270e+04 -1.23014e+05 3.03905e+04 -9.26240e+04 Temperature Pressure (bar) Constr. rmsd 2.97647e+02 -2.72065e+01 1.99307e-04 DD step 202404999 load imb.: force 19.9% Step Time Lambda 202405000 4048100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06005e+03 1.18772e+04 1.86496e+01 6.09624e+01 -8.92890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37069e+04 -1.50302e+04 -1.23009e+05 3.03093e+04 -9.27000e+04 Temperature Pressure (bar) Constr. rmsd 2.96853e+02 5.85650e+01 1.88714e-04 DD step 202409999 load imb.: force 21.6% Step Time Lambda 202410000 4048200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17529e+03 1.20173e+04 1.27009e+01 6.20403e+01 -8.94840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39564e+04 -1.50778e+04 -1.23251e+05 3.07528e+04 -9.24980e+04 Temperature Pressure (bar) Constr. rmsd 3.01197e+02 -3.70785e+01 1.96726e-04 DD step 202414999 load imb.: force 23.4% Step Time Lambda 202415000 4048300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09506e+03 1.19746e+04 9.68916e+00 6.58940e+01 -8.96122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40183e+04 -1.51443e+04 -1.23629e+05 3.03909e+04 -9.32386e+04 Temperature Pressure (bar) Constr. rmsd 2.97652e+02 -9.42208e+00 1.89695e-04 DD step 202419999 load imb.: force 22.8% Step Time Lambda 202420000 4048400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22051e+03 1.21695e+04 1.29223e+01 5.37002e+01 -8.95206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44711e+04 -1.52260e+04 -1.23761e+05 3.08321e+04 -9.29288e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 5.18500e+01 1.92016e-04 DD step 202424999 load imb.: force 24.1% Step Time Lambda 202425000 4048500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99755e+03 1.19642e+04 1.90850e+01 7.27361e+01 -8.94024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43534e+04 -1.50428e+04 -1.23745e+05 3.06572e+04 -9.30879e+04 Temperature Pressure (bar) Constr. rmsd 3.00260e+02 -3.00395e+01 1.94864e-04 DD step 202429999 load imb.: force 19.5% Step Time Lambda 202430000 4048600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07158e+03 1.20134e+04 1.95164e+01 5.69506e+01 -8.94022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42777e+04 -1.50697e+04 -1.23588e+05 3.07081e+04 -9.28802e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 -3.20322e+01 1.97853e-04 DD step 202434999 load imb.: force 22.2% Step Time Lambda 202435000 4048700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90176e+03 1.19051e+04 1.85726e+01 5.75887e+01 -8.85288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41219e+04 -1.49425e+04 -1.22710e+05 3.04294e+04 -9.22808e+04 Temperature Pressure (bar) Constr. rmsd 2.98029e+02 6.65605e+00 1.87990e-04 DD step 202439999 load imb.: force 21.2% Step Time Lambda 202440000 4048800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03553e+03 1.21561e+04 1.23374e+01 4.82169e+01 -8.89644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42750e+04 -1.51911e+04 -1.23178e+05 3.08136e+04 -9.23647e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 4.99284e+01 2.04628e-04 DD step 202444999 load imb.: force 21.6% Step Time Lambda 202445000 4048900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19653e+03 1.18813e+04 2.83073e+01 4.58636e+01 -8.90155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41205e+04 -1.51717e+04 -1.23156e+05 3.07242e+04 -9.24313e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 5.88072e+01 2.00560e-04 DD step 202449999 load imb.: force 24.1% Step Time Lambda 202450000 4049000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20497e+03 1.18110e+04 1.14861e+01 4.61217e+01 -8.93764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39765e+04 -1.50398e+04 -1.23319e+05 3.07444e+04 -9.25748e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 8.47121e+01 1.89920e-04 DD step 202454999 load imb.: force 22.1% Step Time Lambda 202455000 4049100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95526e+03 1.17346e+04 2.41233e+01 4.80691e+01 -8.95961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37907e+04 -1.49239e+04 -1.23549e+05 3.02252e+04 -9.33235e+04 Temperature Pressure (bar) Constr. rmsd 2.96029e+02 -2.82969e+01 1.97815e-04 DD step 202459999 load imb.: force 19.5% Step Time Lambda 202460000 4049200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21507e+03 1.18444e+04 2.05745e+01 4.68766e+01 -8.92197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40055e+04 -1.50528e+04 -1.23151e+05 3.07313e+04 -9.24199e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 1.98502e+01 1.89977e-04 DD step 202464999 load imb.: force 22.3% Step Time Lambda 202465000 4049300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09387e+03 1.18098e+04 1.42298e+01 8.07881e+01 -8.94351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40137e+04 -1.49277e+04 -1.23378e+05 3.08168e+04 -9.25610e+04 Temperature Pressure (bar) Constr. rmsd 3.01823e+02 2.22452e+01 2.01102e-04 DD step 202469999 load imb.: force 21.6% Step Time Lambda 202470000 4049400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06962e+03 1.17301e+04 1.29873e+01 3.49526e+01 -8.95500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43111e+04 -1.50544e+04 -1.24068e+05 3.06990e+04 -9.33688e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 1.55137e+01 1.97683e-04 DD step 202474999 load imb.: force 20.0% Step Time Lambda 202475000 4049500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97292e+03 1.18277e+04 8.92579e+00 6.47704e+01 -8.90832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38338e+04 -1.49469e+04 -1.22990e+05 3.06819e+04 -9.23077e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 -2.00581e+01 2.00698e-04 DD step 202479999 load imb.: force 24.5% Step Time Lambda 202480000 4049600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00486e+03 1.18790e+04 7.90229e+00 4.86791e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43460e+04 -1.49558e+04 -1.23476e+05 3.08765e+04 -9.25996e+04 Temperature Pressure (bar) Constr. rmsd 3.02408e+02 -1.89844e+01 2.03330e-04 DD step 202484999 load imb.: force 21.7% Step Time Lambda 202485000 4049700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93571e+03 1.17319e+04 1.83721e+01 4.76429e+01 -8.89715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41239e+04 -1.50096e+04 -1.23371e+05 3.08245e+04 -9.25469e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 1.97542e+01 1.99213e-04 DD step 202489999 load imb.: force 21.0% Step Time Lambda 202490000 4049800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03748e+03 1.20573e+04 2.20587e+01 6.04212e+01 -8.96901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43853e+04 -1.50740e+04 -1.23972e+05 3.04731e+04 -9.34991e+04 Temperature Pressure (bar) Constr. rmsd 2.98457e+02 -7.76452e+01 2.06642e-04 DD step 202494999 load imb.: force 20.9% Step Time Lambda 202495000 4049900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24288e+03 1.18239e+04 1.11277e+01 8.47502e+01 -8.92580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38380e+04 -1.50017e+04 -1.22935e+05 3.03382e+04 -9.25968e+04 Temperature Pressure (bar) Constr. rmsd 2.97136e+02 4.58238e+01 1.91483e-04 DD step 202499999 load imb.: force 23.6% Step Time Lambda 202500000 4050000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95450e+03 1.19140e+04 2.00126e+01 7.50750e+01 -8.95395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35506e+04 -1.49826e+04 -1.23109e+05 3.06880e+04 -9.24211e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 -3.71567e+01 1.94402e-04 DD step 202504999 load imb.: force 20.8% Step Time Lambda 202505000 4050100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23074e+03 1.20175e+04 1.17758e+01 7.42525e+01 -8.89359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41168e+04 -1.51265e+04 -1.22845e+05 3.03380e+04 -9.25070e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 2.70823e+01 2.07021e-04 DD step 202509999 load imb.: force 22.8% Step Time Lambda 202510000 4050200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99121e+03 1.19868e+04 1.06305e+01 4.65275e+01 -8.95998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39131e+04 -1.51625e+04 -1.23640e+05 3.09045e+04 -9.27357e+04 Temperature Pressure (bar) Constr. rmsd 3.02682e+02 -4.92382e+01 2.02394e-04 DD step 202514999 load imb.: force 21.2% Step Time Lambda 202515000 4050300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22710e+03 1.17491e+04 2.45564e+01 7.67059e+01 -8.97851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34143e+04 -1.49182e+04 -1.23040e+05 3.06577e+04 -9.23824e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 -5.17113e+01 1.98002e-04 DD step 202519999 load imb.: force 21.2% Step Time Lambda 202520000 4050400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94224e+03 1.17740e+04 2.04204e+01 6.77690e+01 -8.94815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41198e+04 -1.48843e+04 -1.23681e+05 3.04993e+04 -9.31818e+04 Temperature Pressure (bar) Constr. rmsd 2.98714e+02 -5.56621e+01 1.96925e-04 DD step 202524999 load imb.: force 23.6% Step Time Lambda 202525000 4050500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13080e+03 1.20911e+04 2.83951e+01 6.24300e+01 -8.94086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45656e+04 -1.52565e+04 -1.23918e+05 3.08746e+04 -9.30434e+04 Temperature Pressure (bar) Constr. rmsd 3.02389e+02 -3.11637e+01 1.89751e-04 DD step 202529999 load imb.: force 22.9% Step Time Lambda 202530000 4050600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12721e+03 1.19686e+04 1.27351e+01 3.54643e+01 -8.93419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38429e+04 -1.52088e+04 -1.23250e+05 3.12948e+04 -9.19547e+04 Temperature Pressure (bar) Constr. rmsd 3.06505e+02 2.68559e+00 1.97134e-04 DD step 202534999 load imb.: force 24.8% Step Time Lambda 202535000 4050700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18983e+03 1.18919e+04 1.18277e+01 6.61416e+01 -8.90476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46569e+04 -1.50750e+04 -1.23620e+05 3.05646e+04 -9.30552e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -5.73596e+00 1.99615e-04 DD step 202539999 load imb.: force 21.8% Step Time Lambda 202540000 4050800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86080e+03 1.21710e+04 1.90313e+01 4.85009e+01 -8.90771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41173e+04 -1.51158e+04 -1.23211e+05 3.06116e+04 -9.25992e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -3.07159e+01 1.93899e-04 DD step 202544999 load imb.: force 22.7% Step Time Lambda 202545000 4050900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11056e+03 1.18888e+04 1.68276e+01 8.39997e+01 -8.95670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43870e+04 -1.50259e+04 -1.23880e+05 3.04417e+04 -9.34380e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -2.61675e+01 1.84338e-04 DD step 202549999 load imb.: force 24.7% Step Time Lambda 202550000 4051000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11142e+03 1.17779e+04 1.88627e+01 5.56299e+01 -8.92139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36987e+04 -1.49640e+04 -1.22913e+05 3.03442e+04 -9.25686e+04 Temperature Pressure (bar) Constr. rmsd 2.97194e+02 3.77468e+01 1.98327e-04 DD step 202554999 load imb.: force 21.4% Step Time Lambda 202555000 4051100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04955e+03 1.18905e+04 2.97917e+01 4.97301e+01 -8.93831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37177e+04 -1.50138e+04 -1.23095e+05 3.05856e+04 -9.25094e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 5.80579e+01 1.88073e-04 DD step 202559999 load imb.: force 24.0% Step Time Lambda 202560000 4051200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15079e+03 1.18352e+04 8.94728e+00 8.70339e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36230e+04 -1.49454e+04 -1.22791e+05 3.07588e+04 -9.20317e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -3.37306e+01 1.98044e-04 DD step 202564999 load imb.: force 22.5% Step Time Lambda 202565000 4051300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09772e+03 1.18487e+04 1.74201e+01 8.11601e+01 -8.92595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37759e+04 -1.49294e+04 -1.22920e+05 3.08867e+04 -9.20330e+04 Temperature Pressure (bar) Constr. rmsd 3.02508e+02 -4.49104e+01 1.98273e-04 DD step 202569999 load imb.: force 21.3% Step Time Lambda 202570000 4051400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90772e+03 1.19984e+04 1.10075e+01 7.43475e+01 -8.93192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42337e+04 -1.51199e+04 -1.23681e+05 3.11315e+04 -9.25498e+04 Temperature Pressure (bar) Constr. rmsd 3.04906e+02 -4.70744e+00 2.00286e-04 DD step 202574999 load imb.: force 21.4% Step Time Lambda 202575000 4051500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21150e+03 1.17578e+04 1.31808e+01 3.72221e+01 -8.92163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33604e+04 -1.49997e+04 -1.22557e+05 3.08030e+04 -9.17537e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 -9.92832e-01 1.94107e-04 DD step 202579999 load imb.: force 21.8% Step Time Lambda 202580000 4051600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24572e+03 1.19218e+04 1.81540e+01 5.57248e+01 -8.92456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38324e+04 -1.50717e+04 -1.22908e+05 3.08068e+04 -9.21016e+04 Temperature Pressure (bar) Constr. rmsd 3.01725e+02 -4.87595e+01 2.00485e-04 DD step 202584999 load imb.: force 20.4% Step Time Lambda 202585000 4051700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87033e+03 1.19243e+04 8.94956e+00 4.94421e+01 -8.88118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43285e+04 -1.48371e+04 -1.23124e+05 3.07827e+04 -9.23417e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 -5.96008e-02 2.01649e-04 DD step 202589999 load imb.: force 21.0% Step Time Lambda 202590000 4051800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04800e+03 1.19651e+04 2.51809e+01 6.51688e+01 -8.93738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41172e+04 -1.49439e+04 -1.23331e+05 3.06512e+04 -9.26802e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 3.11488e+00 1.95049e-04 DD step 202594999 load imb.: force 22.3% Step Time Lambda 202595000 4051900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01882e+03 1.19657e+04 3.20305e+01 5.85037e+01 -8.92755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40561e+04 -1.49410e+04 -1.23197e+05 3.05714e+04 -9.26261e+04 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 -8.81988e+00 1.94045e-04 DD step 202599999 load imb.: force 23.0% Step Time Lambda 202600000 4052000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29699e+03 1.17420e+04 1.50920e+01 4.67714e+01 -8.95812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37280e+04 -1.49789e+04 -1.23187e+05 3.09371e+04 -9.22500e+04 Temperature Pressure (bar) Constr. rmsd 3.03002e+02 3.00634e+01 2.00364e-04 DD step 202604999 load imb.: force 22.8% Step Time Lambda 202605000 4052100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99392e+03 1.19803e+04 2.75508e+01 5.48964e+01 -8.87651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37585e+04 -1.49388e+04 -1.22406e+05 3.07641e+04 -9.16415e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -6.52911e+01 1.92006e-04 DD step 202609999 load imb.: force 21.4% Step Time Lambda 202610000 4052200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25101e+03 1.17424e+04 1.04095e+01 8.18711e+01 -8.97919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37657e+04 -1.50775e+04 -1.23549e+05 3.06215e+04 -9.29280e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 7.51910e+01 1.86495e-04 Writing checkpoint, step 202613745 at Wed Apr 8 08:52:38 2015 DD step 202614999 load imb.: force 27.1% Step Time Lambda 202615000 4052300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93229e+03 1.19696e+04 2.31086e+01 5.39638e+01 -8.86134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36810e+04 -1.49959e+04 -1.22311e+05 3.08326e+04 -9.14786e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 -6.72378e+01 1.92038e-04 DD step 202619999 load imb.: force 21.6% Step Time Lambda 202620000 4052400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12747e+03 1.17887e+04 1.24756e+01 5.47123e+01 -8.91906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32233e+04 -1.49955e+04 -1.22426e+05 3.05292e+04 -9.18968e+04 Temperature Pressure (bar) Constr. rmsd 2.99006e+02 -9.95701e+01 1.90703e-04 DD step 202624999 load imb.: force 23.4% Step Time Lambda 202625000 4052500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27025e+03 1.18151e+04 1.22524e+01 5.85938e+01 -8.98937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31817e+04 -1.49616e+04 -1.22881e+05 3.02120e+04 -9.26689e+04 Temperature Pressure (bar) Constr. rmsd 2.95899e+02 3.22223e+01 1.96835e-04 DD step 202629999 load imb.: force 22.6% Step Time Lambda 202630000 4052600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94902e+03 1.19424e+04 3.37553e+01 6.09420e+01 -8.93432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40330e+04 -1.48996e+04 -1.23290e+05 3.04323e+04 -9.28574e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 -1.03411e+02 1.92636e-04 DD step 202634999 load imb.: force 22.3% Step Time Lambda 202635000 4052700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89098e+03 1.19241e+04 4.95566e+00 5.23409e+01 -8.87334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.50169e+04 -1.22869e+05 3.10138e+04 -9.18553e+04 Temperature Pressure (bar) Constr. rmsd 3.03753e+02 2.30941e+01 2.00184e-04 DD step 202639999 load imb.: force 21.5% Step Time Lambda 202640000 4052800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21320e+03 1.20730e+04 1.47974e+01 6.16348e+01 -8.95869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40260e+04 -1.50691e+04 -1.23319e+05 3.05834e+04 -9.27360e+04 Temperature Pressure (bar) Constr. rmsd 2.99537e+02 2.40953e+01 2.00287e-04 DD step 202644999 load imb.: force 23.4% Step Time Lambda 202645000 4052900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00654e+03 1.17889e+04 2.45810e+01 8.00078e+01 -8.95595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36874e+04 -1.50167e+04 -1.23364e+05 3.08627e+04 -9.25008e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 -3.37086e+01 1.88878e-04 DD step 202649999 load imb.: force 19.6% Step Time Lambda 202650000 4053000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18135e+03 1.19743e+04 1.71156e+01 6.07587e+01 -8.89815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.51576e+04 -1.23337e+05 3.05638e+04 -9.27733e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 3.37260e+01 1.88816e-04 DD step 202654999 load imb.: force 22.0% Step Time Lambda 202655000 4053100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24114e+03 1.20614e+04 2.24007e+01 5.73562e+01 -8.93813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45905e+04 -1.52040e+04 -1.23793e+05 3.04376e+04 -9.33559e+04 Temperature Pressure (bar) Constr. rmsd 2.98109e+02 4.73579e+01 1.99142e-04 DD step 202659999 load imb.: force 23.6% Step Time Lambda 202660000 4053200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84267e+03 1.19016e+04 8.45798e+00 6.15121e+01 -8.94953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45474e+04 -1.49559e+04 -1.24184e+05 3.09089e+04 -9.32755e+04 Temperature Pressure (bar) Constr. rmsd 3.02725e+02 1.02673e+02 1.96531e-04 DD step 202664999 load imb.: force 20.9% Step Time Lambda 202665000 4053300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75925e+03 1.20600e+04 2.05967e+01 5.04822e+01 -8.87452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.49033e+04 -1.23131e+05 3.05520e+04 -9.25789e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 1.94733e+01 2.09807e-04 DD step 202669999 load imb.: force 22.8% Step Time Lambda 202670000 4053400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91875e+03 1.18650e+04 1.43898e+01 5.89288e+01 -8.87697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44748e+04 -1.50470e+04 -1.23435e+05 3.08712e+04 -9.25634e+04 Temperature Pressure (bar) Constr. rmsd 3.02355e+02 9.47282e+01 2.00721e-04 DD step 202674999 load imb.: force 20.4% Step Time Lambda 202675000 4053500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14932e+03 1.19319e+04 1.44739e+01 6.07302e+01 -8.94261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43176e+04 -1.50867e+04 -1.23674e+05 3.07467e+04 -9.29272e+04 Temperature Pressure (bar) Constr. rmsd 3.01137e+02 5.92036e+01 2.10648e-04 DD step 202679999 load imb.: force 23.1% Step Time Lambda 202680000 4053600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05277e+03 1.19593e+04 2.65617e+01 4.18975e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41509e+04 -1.51319e+04 -1.23591e+05 3.05596e+04 -9.30317e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 -1.46954e+01 1.88311e-04 DD step 202684999 load imb.: force 22.5% Step Time Lambda 202685000 4053700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18641e+03 1.16379e+04 2.29720e+01 5.71234e+01 -8.96437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33009e+04 -1.48802e+04 -1.22920e+05 3.05771e+04 -9.23432e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 8.94105e+00 1.93047e-04 DD step 202689999 load imb.: force 20.7% Step Time Lambda 202690000 4053800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91147e+03 1.19657e+04 2.41679e+01 6.06791e+01 -8.95064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42095e+04 -1.51248e+04 -1.23879e+05 3.09072e+04 -9.29715e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 2.23101e+01 2.11472e-04 DD step 202694999 load imb.: force 22.0% Step Time Lambda 202695000 4053900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83315e+03 1.20513e+04 2.00238e+01 7.01317e+01 -8.90082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43838e+04 -1.51062e+04 -1.23524e+05 3.06887e+04 -9.28350e+04 Temperature Pressure (bar) Constr. rmsd 3.00568e+02 1.76735e+01 1.93784e-04 DD step 202699999 load imb.: force 24.8% Step Time Lambda 202700000 4054000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99925e+03 1.17343e+04 2.17585e+01 5.39373e+01 -8.93069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44228e+04 -1.49584e+04 -1.23879e+05 3.05519e+04 -9.33269e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 -2.76668e+01 1.90494e-04 DD step 202704999 load imb.: force 25.5% Step Time Lambda 202705000 4054100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03162e+03 1.17633e+04 9.61798e+00 4.86600e+01 -8.91001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37512e+04 -1.49188e+04 -1.22917e+05 3.09850e+04 -9.19319e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 2.34631e+01 2.03031e-04 DD step 202709999 load imb.: force 18.9% Step Time Lambda 202710000 4054200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93609e+03 1.20028e+04 2.94328e+01 5.47786e+01 -8.93816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40271e+04 -1.50585e+04 -1.23444e+05 2.99236e+04 -9.35206e+04 Temperature Pressure (bar) Constr. rmsd 2.93075e+02 7.43325e+01 2.02169e-04 DD step 202714999 load imb.: force 21.4% Step Time Lambda 202715000 4054300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94856e+03 1.18307e+04 2.03130e+01 7.84617e+01 -8.90512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40274e+04 -1.49931e+04 -1.23194e+05 3.11222e+04 -9.20715e+04 Temperature Pressure (bar) Constr. rmsd 3.04814e+02 -1.70975e+01 1.86053e-04 DD step 202719999 load imb.: force 20.6% Step Time Lambda 202720000 4054400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05788e+03 1.17320e+04 8.04093e+00 7.91893e+01 -8.91776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33669e+04 -1.49469e+04 -1.22614e+05 3.05870e+04 -9.20273e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 -1.72318e+02 1.95989e-04 DD step 202724999 load imb.: force 21.6% Step Time Lambda 202725000 4054500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11670e+03 1.20453e+04 1.58333e+01 6.18548e+01 -8.92737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42632e+04 -1.50879e+04 -1.23385e+05 3.08523e+04 -9.25328e+04 Temperature Pressure (bar) Constr. rmsd 3.02170e+02 -7.48288e+01 2.00540e-04 DD step 202729999 load imb.: force 20.5% Step Time Lambda 202730000 4054600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08170e+03 1.18806e+04 2.14951e+01 4.64279e+01 -8.89093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34307e+04 -1.49829e+04 -1.22293e+05 2.98552e+04 -9.24375e+04 Temperature Pressure (bar) Constr. rmsd 2.92405e+02 -4.22605e+01 1.96967e-04 DD step 202734999 load imb.: force 26.5% Step Time Lambda 202735000 4054700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15337e+03 1.19082e+04 2.31787e+01 7.10557e+01 -8.96910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42834e+04 -1.51560e+04 -1.23975e+05 3.03671e+04 -9.36076e+04 Temperature Pressure (bar) Constr. rmsd 2.97419e+02 -2.20469e+01 1.95158e-04 DD step 202739999 load imb.: force 20.5% Step Time Lambda 202740000 4054800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17302e+03 1.19125e+04 1.09845e+01 5.55012e+01 -8.90975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43862e+04 -1.50905e+04 -1.23422e+05 3.10426e+04 -9.23795e+04 Temperature Pressure (bar) Constr. rmsd 3.04035e+02 -7.05662e+01 2.00746e-04 DD step 202744999 load imb.: force 25.7% Step Time Lambda 202745000 4054900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02322e+03 1.21617e+04 2.65009e+01 5.40291e+01 -8.92790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44223e+04 -1.51156e+04 -1.23552e+05 2.99732e+04 -9.35783e+04 Temperature Pressure (bar) Constr. rmsd 2.93561e+02 -8.76697e+00 1.95055e-04 DD step 202749999 load imb.: force 22.2% Step Time Lambda 202750000 4055000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93952e+03 1.18240e+04 1.02978e+01 4.98763e+01 -8.91501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38037e+04 -1.50124e+04 -1.23143e+05 3.01865e+04 -9.29560e+04 Temperature Pressure (bar) Constr. rmsd 2.95650e+02 6.79941e+00 1.94843e-04 DD step 202754999 load imb.: force 19.6% Step Time Lambda 202755000 4055100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06702e+03 1.21175e+04 1.61789e+01 6.06025e+01 -8.90649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41144e+04 -1.51298e+04 -1.23048e+05 3.04787e+04 -9.25691e+04 Temperature Pressure (bar) Constr. rmsd 2.98512e+02 2.74902e+00 1.86430e-04 DD step 202759999 load imb.: force 23.8% Step Time Lambda 202760000 4055200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93352e+03 1.19989e+04 1.20820e+01 6.98518e+01 -8.98289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39196e+04 -1.49777e+04 -1.23712e+05 3.08113e+04 -9.29005e+04 Temperature Pressure (bar) Constr. rmsd 3.01769e+02 -9.84753e+01 2.08541e-04 DD step 202764999 load imb.: force 21.3% Step Time Lambda 202765000 4055300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27473e+03 1.19762e+04 2.28077e+01 5.97813e+01 -8.96124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.50404e+04 -1.23273e+05 3.03999e+04 -9.28729e+04 Temperature Pressure (bar) Constr. rmsd 2.97740e+02 -4.58978e+01 2.02385e-04 DD step 202769999 load imb.: force 20.1% Step Time Lambda 202770000 4055400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06891e+03 1.20507e+04 1.53602e+01 5.68200e+01 -8.92621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49769e+04 -1.50570e+04 -1.24104e+05 3.10230e+04 -9.30812e+04 Temperature Pressure (bar) Constr. rmsd 3.03843e+02 -4.71995e+00 1.96014e-04 DD step 202774999 load imb.: force 20.8% Step Time Lambda 202775000 4055500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95264e+03 1.19698e+04 1.35237e+01 6.89636e+01 -8.86576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35999e+04 -1.50641e+04 -1.22317e+05 3.10063e+04 -9.13103e+04 Temperature Pressure (bar) Constr. rmsd 3.03679e+02 2.17532e+01 2.02362e-04 DD step 202779999 load imb.: force 22.8% Step Time Lambda 202780000 4055600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05522e+03 1.20768e+04 2.50786e+01 5.53889e+01 -8.93560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47376e+04 -1.51350e+04 -1.24016e+05 3.06532e+04 -9.33630e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 -9.16712e+01 2.01317e-04 DD step 202784999 load imb.: force 20.0% Step Time Lambda 202785000 4055700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13653e+03 1.19184e+04 1.09002e+01 4.54942e+01 -8.96282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41605e+04 -1.49378e+04 -1.23615e+05 3.07589e+04 -9.28563e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 -1.56076e+01 1.94701e-04 DD step 202789999 load imb.: force 21.4% Step Time Lambda 202790000 4055800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18427e+03 1.18740e+04 1.55876e+01 7.25000e+01 -8.93779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39452e+04 -1.50943e+04 -1.23271e+05 3.07866e+04 -9.24845e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 3.42715e+01 2.14831e-04 DD step 202794999 load imb.: force 20.9% Step Time Lambda 202795000 4055900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07426e+03 1.18007e+04 1.63567e+01 6.38643e+01 -8.89416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43656e+04 -1.50610e+04 -1.23413e+05 3.09788e+04 -9.24342e+04 Temperature Pressure (bar) Constr. rmsd 3.03409e+02 -2.19153e+01 1.91063e-04 DD step 202799999 load imb.: force 21.6% Step Time Lambda 202800000 4056000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07836e+03 1.20368e+04 1.49809e+01 6.90101e+01 -8.93759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43654e+04 -1.51015e+04 -1.23644e+05 3.04189e+04 -9.32248e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 -7.46308e+01 1.94071e-04 DD step 202804999 load imb.: force 21.4% Step Time Lambda 202805000 4056100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03653e+03 1.21107e+04 1.32207e+01 4.48132e+01 -8.92628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42579e+04 -1.51350e+04 -1.23450e+05 3.09607e+04 -9.24897e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 -7.89042e+01 2.03353e-04 DD step 202809999 load imb.: force 18.8% Step Time Lambda 202810000 4056200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01689e+03 1.19590e+04 2.26770e+01 5.70755e+01 -8.93860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43173e+04 -1.50418e+04 -1.23689e+05 3.06473e+04 -9.30421e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 7.48050e+01 1.99464e-04 DD step 202814999 load imb.: force 21.4% Step Time Lambda 202815000 4056300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19151e+03 1.18935e+04 8.36330e+00 4.60928e+01 -8.94430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40730e+04 -1.52170e+04 -1.23593e+05 3.07967e+04 -9.27968e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 -6.93328e+01 2.00977e-04 DD step 202819999 load imb.: force 23.1% Step Time Lambda 202820000 4056400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06177e+03 1.19452e+04 1.43393e+01 7.30906e+01 -8.94206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41591e+04 -1.49900e+04 -1.23475e+05 3.07770e+04 -9.26982e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 3.06231e+01 2.06284e-04 DD step 202824999 load imb.: force 22.2% Step Time Lambda 202825000 4056500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12271e+03 1.20129e+04 1.45466e+01 5.87496e+01 -8.94974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47221e+04 -1.51639e+04 -1.24174e+05 3.08735e+04 -9.33010e+04 Temperature Pressure (bar) Constr. rmsd 3.02378e+02 5.68315e+01 2.00328e-04 DD step 202829999 load imb.: force 18.9% Step Time Lambda 202830000 4056600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92046e+03 1.18001e+04 1.59437e+01 6.12301e+01 -8.94524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34134e+04 -1.49151e+04 -1.22983e+05 3.08790e+04 -9.21041e+04 Temperature Pressure (bar) Constr. rmsd 3.02433e+02 -4.05565e+01 2.01072e-04 DD step 202834999 load imb.: force 20.0% Step Time Lambda 202835000 4056700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36807e+03 1.20662e+04 9.85418e+00 5.58677e+01 -8.96706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35658e+04 -1.51757e+04 -1.22912e+05 3.05201e+04 -9.23920e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -3.78457e+01 2.00496e-04 DD step 202839999 load imb.: force 23.7% Step Time Lambda 202840000 4056800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11027e+03 1.19142e+04 8.27157e+00 8.06151e+01 -8.86694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42590e+04 -1.50822e+04 -1.22897e+05 3.07365e+04 -9.21608e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 9.67328e+01 2.00340e-04 DD step 202844999 load imb.: force 21.6% Step Time Lambda 202845000 4056900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05974e+03 1.19511e+04 2.17676e+01 4.85111e+01 -8.88768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42839e+04 -1.50361e+04 -1.23116e+05 3.06916e+04 -9.24240e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 -2.02769e+01 1.89177e-04 DD step 202849999 load imb.: force 25.8% Step Time Lambda 202850000 4057000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05158e+03 1.18843e+04 1.68269e+01 4.87306e+01 -8.90130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37989e+04 -1.49330e+04 -1.22744e+05 3.07153e+04 -9.20283e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 6.87720e+01 2.03685e-04 DD step 202854999 load imb.: force 20.4% Step Time Lambda 202855000 4057100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01328e+03 1.20387e+04 1.62697e+01 6.25361e+01 -8.92471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46654e+04 -1.50598e+04 -1.23841e+05 3.07632e+04 -9.30782e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 4.56512e+01 1.88925e-04 DD step 202859999 load imb.: force 22.0% Step Time Lambda 202860000 4057200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02752e+03 1.20076e+04 1.09716e+01 5.21116e+01 -8.98427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36215e+04 -1.50758e+04 -1.23442e+05 3.06708e+04 -9.27709e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -9.51829e+01 2.07268e-04 DD step 202864999 load imb.: force 21.8% Step Time Lambda 202865000 4057300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08560e+03 1.21490e+04 1.37446e+01 8.20313e+01 -8.93545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40881e+04 -1.50433e+04 -1.23155e+05 3.04891e+04 -9.26663e+04 Temperature Pressure (bar) Constr. rmsd 2.98614e+02 7.75486e+01 1.96311e-04 DD step 202869999 load imb.: force 22.5% Step Time Lambda 202870000 4057400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92795e+03 1.20270e+04 1.78715e+01 4.21051e+01 -8.92813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39901e+04 -1.49945e+04 -1.23251e+05 3.06521e+04 -9.25989e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 2.91453e+01 1.96579e-04 DD step 202874999 load imb.: force 18.6% Step Time Lambda 202875000 4057500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95250e+03 1.18582e+04 1.43429e+01 5.07140e+01 -8.88868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41591e+04 -1.50948e+04 -1.23265e+05 3.07926e+04 -9.24723e+04 Temperature Pressure (bar) Constr. rmsd 3.01586e+02 -7.05987e+01 2.04574e-04 DD step 202879999 load imb.: force 23.0% Step Time Lambda 202880000 4057600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86766e+03 1.20431e+04 1.65509e+01 6.18892e+01 -8.94108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44261e+04 -1.51439e+04 -1.23992e+05 3.10074e+04 -9.29842e+04 Temperature Pressure (bar) Constr. rmsd 3.03690e+02 -3.53368e+01 1.95609e-04 DD step 202884999 load imb.: force 25.4% Step Time Lambda 202885000 4057700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88298e+03 1.19110e+04 1.68548e+01 6.34273e+01 -8.92189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36199e+04 -1.50147e+04 -1.22979e+05 3.06771e+04 -9.23022e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 -5.01212e+01 1.86898e-04 DD step 202889999 load imb.: force 23.1% Step Time Lambda 202890000 4057800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15301e+03 1.19143e+04 1.55780e+01 6.11516e+01 -9.01365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38113e+04 -1.51644e+04 -1.23968e+05 3.05896e+04 -9.33787e+04 Temperature Pressure (bar) Constr. rmsd 2.99598e+02 -4.14866e+01 1.97342e-04 DD step 202894999 load imb.: force 19.5% Step Time Lambda 202895000 4057900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14477e+03 1.19121e+04 2.80822e+01 4.62299e+01 -8.91920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43104e+04 -1.51532e+04 -1.23524e+05 3.03058e+04 -9.32185e+04 Temperature Pressure (bar) Constr. rmsd 2.96819e+02 -4.76442e+01 1.93759e-04 DD step 202899999 load imb.: force 19.9% Step Time Lambda 202900000 4058000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05373e+03 1.19207e+04 1.94620e+01 5.30324e+01 -8.93847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34434e+04 -1.49878e+04 -1.22769e+05 3.05084e+04 -9.22607e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -1.11675e+02 1.90581e-04 DD step 202904999 load imb.: force 20.6% Step Time Lambda 202905000 4058100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17459e+03 1.18699e+04 3.03342e+01 5.83104e+01 -8.93312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42525e+04 -1.50991e+04 -1.23550e+05 3.04658e+04 -9.30839e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -6.93547e+01 1.89487e-04 DD step 202909999 load imb.: force 18.2% Step Time Lambda 202910000 4058200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06220e+03 1.19870e+04 8.44227e+00 5.87774e+01 -8.93503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40232e+04 -1.50051e+04 -1.23262e+05 3.10310e+04 -9.22312e+04 Temperature Pressure (bar) Constr. rmsd 3.03921e+02 -2.92389e+01 1.88707e-04 DD step 202914999 load imb.: force 20.3% Step Time Lambda 202915000 4058300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01855e+03 1.18702e+04 1.47000e+01 5.24291e+01 -8.93148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.49081e+04 -1.23221e+05 3.07201e+04 -9.25005e+04 Temperature Pressure (bar) Constr. rmsd 3.00876e+02 5.42038e+01 1.90379e-04 DD step 202919999 load imb.: force 20.6% Step Time Lambda 202920000 4058400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85267e+03 1.19219e+04 1.11240e+01 7.62203e+01 -8.87177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40152e+04 -1.49393e+04 -1.22810e+05 3.05939e+04 -9.22163e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -8.07537e+01 1.94900e-04 DD step 202924999 load imb.: force 22.8% Step Time Lambda 202925000 4058500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02741e+03 1.18602e+04 1.54361e+01 6.15927e+01 -9.00122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34636e+04 -1.50156e+04 -1.23527e+05 3.06573e+04 -9.28694e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 1.19304e+01 2.00158e-04 DD step 202929999 load imb.: force 22.6% Step Time Lambda 202930000 4058600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17022e+03 1.17587e+04 2.11660e+01 4.85143e+01 -8.93966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34369e+04 -1.48680e+04 -1.22703e+05 3.06659e+04 -9.20371e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -2.04198e+01 2.00499e-04 DD step 202934999 load imb.: force 21.3% Step Time Lambda 202935000 4058700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92472e+03 1.20600e+04 2.61987e+01 5.51168e+01 -8.98297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35918e+04 -1.50093e+04 -1.23365e+05 3.08765e+04 -9.24883e+04 Temperature Pressure (bar) Constr. rmsd 3.02407e+02 -1.59168e+01 1.87697e-04 DD step 202939999 load imb.: force 19.9% Step Time Lambda 202940000 4058800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97048e+03 1.19300e+04 2.62807e+01 9.00512e+01 -8.95482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42086e+04 -1.49836e+04 -1.23724e+05 3.09337e+04 -9.27899e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 -3.93713e-01 1.93431e-04 DD step 202944999 load imb.: force 18.8% Step Time Lambda 202945000 4058900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09756e+03 1.17833e+04 1.77849e+01 5.95694e+01 -8.91161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37545e+04 -1.50384e+04 -1.22951e+05 3.05118e+04 -9.24389e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 2.41540e+01 2.03649e-04 DD step 202949999 load imb.: force 21.1% Step Time Lambda 202950000 4059000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10853e+03 1.18759e+04 5.61251e+00 5.13027e+01 -8.89671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38389e+04 -1.50592e+04 -1.22824e+05 3.07132e+04 -9.21106e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -3.30448e+01 2.05801e-04 DD step 202954999 load imb.: force 22.9% Step Time Lambda 202955000 4059100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80329e+03 1.19847e+04 1.38982e+01 5.88115e+01 -8.89817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35216e+04 -1.49547e+04 -1.22597e+05 3.02899e+04 -9.23074e+04 Temperature Pressure (bar) Constr. rmsd 2.96663e+02 -3.19518e+01 1.93752e-04 DD step 202959999 load imb.: force 19.4% Step Time Lambda 202960000 4059200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05174e+03 1.19506e+04 2.00470e+01 5.21407e+01 -8.94632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45282e+04 -1.49651e+04 -1.23882e+05 3.02390e+04 -9.36430e+04 Temperature Pressure (bar) Constr. rmsd 2.96164e+02 4.49230e+01 1.98816e-04 DD step 202964999 load imb.: force 21.1% Step Time Lambda 202965000 4059300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09788e+03 1.17545e+04 2.57606e+01 4.80809e+01 -8.93039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35569e+04 -1.49453e+04 -1.22880e+05 3.06369e+04 -9.22431e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -4.35499e+01 1.96556e-04 DD step 202969999 load imb.: force 20.3% Step Time Lambda 202970000 4059400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18232e+03 1.18719e+04 2.15017e+01 6.17689e+01 -8.94560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36466e+04 -1.51016e+04 -1.23067e+05 3.04272e+04 -9.26395e+04 Temperature Pressure (bar) Constr. rmsd 2.98007e+02 -1.09629e+02 1.94301e-04 DD step 202974999 load imb.: force 23.6% Step Time Lambda 202975000 4059500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78278e+03 1.19554e+04 2.95770e+01 4.05444e+01 -8.94809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35340e+04 -1.48396e+04 -1.23046e+05 3.09360e+04 -9.21101e+04 Temperature Pressure (bar) Constr. rmsd 3.02991e+02 2.05491e+01 1.94327e-04 DD step 202979999 load imb.: force 22.4% Step Time Lambda 202980000 4059600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12599e+03 1.17220e+04 1.72308e+01 6.23019e+01 -8.98174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36236e+04 -1.50031e+04 -1.23517e+05 3.08421e+04 -9.26744e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 -1.03291e+02 1.97336e-04 DD step 202984999 load imb.: force 21.4% Step Time Lambda 202985000 4059700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02355e+03 1.20459e+04 2.42674e+01 6.68571e+01 -8.92855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40301e+04 -1.50342e+04 -1.23189e+05 3.05902e+04 -9.25991e+04 Temperature Pressure (bar) Constr. rmsd 2.99604e+02 -1.78130e+00 2.01474e-04 DD step 202989999 load imb.: force 21.8% Step Time Lambda 202990000 4059800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04550e+03 1.17532e+04 1.80105e+01 6.01243e+01 -8.98302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35139e+04 -1.50463e+04 -1.23514e+05 3.02323e+04 -9.32813e+04 Temperature Pressure (bar) Constr. rmsd 2.96099e+02 -1.30464e+01 2.06645e-04 DD step 202994999 load imb.: force 20.7% Step Time Lambda 202995000 4059900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91067e+03 1.18503e+04 1.27882e+01 6.63055e+01 -8.92251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44304e+04 -1.50655e+04 -1.23881e+05 3.07300e+04 -9.31509e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 -3.58612e+01 1.98772e-04 DD step 202999999 load imb.: force 21.0% Step Time Lambda 203000000 4060000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07347e+03 1.17107e+04 2.20900e+01 8.26940e+01 -8.98148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35165e+04 -1.49164e+04 -1.23359e+05 3.10303e+04 -9.23285e+04 Temperature Pressure (bar) Constr. rmsd 3.03914e+02 1.23353e+02 1.99237e-04 DD step 203004999 load imb.: force 23.8% Step Time Lambda 203005000 4060100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16881e+03 1.19752e+04 1.41821e+01 6.76493e+01 -8.88483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38582e+04 -1.51848e+04 -1.22665e+05 3.10136e+04 -9.16518e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 -5.43130e+01 1.88483e-04 DD step 203009999 load imb.: force 21.9% Step Time Lambda 203010000 4060200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20830e+03 1.19954e+04 1.61119e+01 1.00751e+02 -8.90291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45081e+04 -1.50656e+04 -1.23282e+05 3.13786e+04 -9.19037e+04 Temperature Pressure (bar) Constr. rmsd 3.07325e+02 5.21346e+01 2.03318e-04 DD step 203014999 load imb.: force 22.7% Step Time Lambda 203015000 4060300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09201e+03 1.20130e+04 1.53859e+01 5.79292e+01 -8.93205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45665e+04 -1.51291e+04 -1.23838e+05 3.08406e+04 -9.29973e+04 Temperature Pressure (bar) Constr. rmsd 3.02056e+02 -1.54658e+01 2.09214e-04 DD step 203019999 load imb.: force 21.4% Step Time Lambda 203020000 4060400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08371e+03 1.19983e+04 1.47411e+01 6.79861e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38929e+04 -1.51411e+04 -1.23105e+05 3.09469e+04 -9.21579e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 -1.57347e+01 2.07277e-04 DD step 203024999 load imb.: force 22.4% Step Time Lambda 203025000 4060500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18479e+03 1.18279e+04 1.67637e+01 8.64237e+01 -8.93254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42463e+04 -1.50378e+04 -1.23494e+05 3.09230e+04 -9.25706e+04 Temperature Pressure (bar) Constr. rmsd 3.02863e+02 8.24483e+01 1.86622e-04 DD step 203029999 load imb.: force 21.9% Step Time Lambda 203030000 4060600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86841e+03 1.19032e+04 2.13784e+01 5.55391e+01 -8.89791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38626e+04 -1.49514e+04 -1.22945e+05 3.04503e+04 -9.24943e+04 Temperature Pressure (bar) Constr. rmsd 2.98234e+02 4.74924e+01 2.00958e-04 DD step 203034999 load imb.: force 21.0% Step Time Lambda 203035000 4060700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12033e+03 1.17447e+04 1.54636e+01 6.02078e+01 -8.94055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38187e+04 -1.48979e+04 -1.23181e+05 3.05275e+04 -9.26540e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 2.00707e+01 1.97571e-04 DD step 203039999 load imb.: force 21.7% Step Time Lambda 203040000 4060800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08973e+03 1.19007e+04 1.41977e+01 4.10187e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44609e+04 -1.49265e+04 -1.23831e+05 3.04169e+04 -9.34137e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 4.88860e+01 1.88964e-04 DD step 203044999 load imb.: force 21.7% Step Time Lambda 203045000 4060900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80144e+03 1.18779e+04 2.02692e+01 6.94342e+01 -8.90978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40609e+04 -1.50553e+04 -1.23445e+05 3.09740e+04 -9.24709e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 -8.31968e+01 1.97302e-04 DD step 203049999 load imb.: force 22.2% Step Time Lambda 203050000 4061000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09486e+03 1.17793e+04 1.04255e+01 7.05132e+01 -8.91900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41763e+04 -1.50425e+04 -1.23454e+05 3.06933e+04 -9.27603e+04 Temperature Pressure (bar) Constr. rmsd 3.00614e+02 3.68932e+00 2.00065e-04 DD step 203054999 load imb.: force 21.3% Step Time Lambda 203055000 4061100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09234e+03 1.18720e+04 1.56470e+01 7.47537e+01 -8.95360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30376e+04 -1.49297e+04 -1.22448e+05 3.09552e+04 -9.14933e+04 Temperature Pressure (bar) Constr. rmsd 3.03178e+02 9.46320e+01 1.97236e-04 DD step 203059999 load imb.: force 23.1% Step Time Lambda 203060000 4061200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02873e+03 1.20044e+04 1.84931e+01 4.55772e+01 -8.93804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45200e+04 -1.51037e+04 -1.23907e+05 3.00676e+04 -9.38394e+04 Temperature Pressure (bar) Constr. rmsd 2.94485e+02 1.08728e+02 1.92460e-04 DD step 203064999 load imb.: force 20.9% Step Time Lambda 203065000 4061300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97726e+03 1.17012e+04 2.05888e+01 5.10367e+01 -8.90232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36369e+04 -1.48808e+04 -1.22791e+05 3.08316e+04 -9.19592e+04 Temperature Pressure (bar) Constr. rmsd 3.01968e+02 -5.36801e+01 2.02105e-04 DD step 203069999 load imb.: force 19.7% Step Time Lambda 203070000 4061400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19800e+03 1.19071e+04 1.49989e+01 6.32294e+01 -8.94202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41153e+04 -1.50222e+04 -1.23374e+05 3.04093e+04 -9.29651e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 -1.04097e+02 1.97083e-04 Writing checkpoint, step 203072115 at Wed Apr 8 09:07:38 2015 DD step 203074999 load imb.: force 22.9% Step Time Lambda 203075000 4061500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14609e+03 1.17917e+04 2.26547e+01 5.39587e+01 -8.93035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.49761e+04 -1.23697e+05 3.05833e+04 -9.31133e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 1.09635e+02 1.90729e-04 DD step 203079999 load imb.: force 20.2% Step Time Lambda 203080000 4061600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03219e+03 1.21645e+04 2.41675e+01 5.63979e+01 -8.92530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40430e+04 -1.51390e+04 -1.23158e+05 3.04219e+04 -9.27359e+04 Temperature Pressure (bar) Constr. rmsd 2.97956e+02 -1.56537e+00 1.84942e-04 DD step 203084999 load imb.: force 20.9% Step Time Lambda 203085000 4061700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24544e+03 1.18501e+04 1.72118e+01 7.00676e+01 -8.97599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38978e+04 -1.49515e+04 -1.23426e+05 3.05324e+04 -9.28939e+04 Temperature Pressure (bar) Constr. rmsd 2.99038e+02 9.12314e+01 1.96822e-04 DD step 203089999 load imb.: force 22.1% Step Time Lambda 203090000 4061800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09089e+03 1.19362e+04 9.80824e+00 5.84194e+01 -8.92159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40199e+04 -1.51487e+04 -1.23289e+05 3.09729e+04 -9.23162e+04 Temperature Pressure (bar) Constr. rmsd 3.03352e+02 9.53157e+01 1.97184e-04 DD step 203094999 load imb.: force 20.1% Step Time Lambda 203095000 4061900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96708e+03 1.19425e+04 1.86674e+01 5.11205e+01 -8.93325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38110e+04 -1.49311e+04 -1.23095e+05 3.00115e+04 -9.30837e+04 Temperature Pressure (bar) Constr. rmsd 2.93935e+02 -2.20496e+00 1.86964e-04 DD step 203099999 load imb.: force 20.8% Step Time Lambda 203100000 4062000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01081e+03 1.17837e+04 1.32040e+01 5.01400e+01 -8.94242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41080e+04 -1.50364e+04 -1.23711e+05 3.01741e+04 -9.35366e+04 Temperature Pressure (bar) Constr. rmsd 2.95529e+02 2.56005e+01 1.93930e-04 DD step 203104999 load imb.: force 21.4% Step Time Lambda 203105000 4062100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05814e+03 1.18976e+04 2.21824e+01 5.94733e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.50708e+04 -1.23268e+05 3.04084e+04 -9.28592e+04 Temperature Pressure (bar) Constr. rmsd 2.97823e+02 -5.58391e+01 1.89544e-04 DD step 203109999 load imb.: force 23.6% Step Time Lambda 203110000 4062200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97047e+03 1.16906e+04 2.22016e+01 7.02554e+01 -8.98255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27481e+04 -1.48586e+04 -1.22679e+05 3.08381e+04 -9.18406e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -4.73373e+01 1.94852e-04 DD step 203114999 load imb.: force 24.1% Step Time Lambda 203115000 4062300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18542e+03 1.19431e+04 1.97859e+01 5.18839e+01 -8.95272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45096e+04 -1.51139e+04 -1.23951e+05 3.07935e+04 -9.31570e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 7.02927e+01 2.01719e-04 DD step 203119999 load imb.: force 26.6% Step Time Lambda 203120000 4062400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20519e+03 1.18170e+04 1.53291e+01 5.67363e+01 -8.95141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33908e+04 -1.51102e+04 -1.22921e+05 3.07365e+04 -9.21842e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 3.61879e+01 1.83566e-04 DD step 203124999 load imb.: force 19.9% Step Time Lambda 203125000 4062500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05143e+03 1.18363e+04 1.85123e+01 7.12314e+01 -8.96440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.49587e+04 -1.23418e+05 3.08219e+04 -9.25957e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 3.54534e+01 1.94652e-04 DD step 203129999 load imb.: force 21.7% Step Time Lambda 203130000 4062600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89613e+03 1.17833e+04 2.57661e+01 5.94733e+01 -8.87312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44842e+04 -1.49786e+04 -1.23429e+05 3.05745e+04 -9.28548e+04 Temperature Pressure (bar) Constr. rmsd 2.99450e+02 3.07718e+01 1.96524e-04 DD step 203134999 load imb.: force 20.3% Step Time Lambda 203135000 4062700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27445e+03 1.21338e+04 3.32467e+01 6.10471e+01 -8.90037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41740e+04 -1.52189e+04 -1.22894e+05 3.05881e+04 -9.23060e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 -4.39754e+01 2.09252e-04 DD step 203139999 load imb.: force 24.1% Step Time Lambda 203140000 4062800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87349e+03 1.18124e+04 2.28803e+01 5.71030e+01 -8.90786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39579e+04 -1.48930e+04 -1.23164e+05 3.01839e+04 -9.29798e+04 Temperature Pressure (bar) Constr. rmsd 2.95624e+02 8.24511e+01 1.88289e-04 DD step 203144999 load imb.: force 20.8% Step Time Lambda 203145000 4062900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32641e+03 1.17128e+04 1.19219e+01 5.47954e+01 -8.94455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31568e+04 -1.49526e+04 -1.22449e+05 3.04621e+04 -9.19868e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 -5.49649e+01 1.95906e-04 DD step 203149999 load imb.: force 20.7% Step Time Lambda 203150000 4063000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36554e+03 1.18177e+04 1.91431e+01 6.25650e+01 -8.95058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38753e+04 -1.52447e+04 -1.23361e+05 3.08039e+04 -9.25568e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 -8.89135e+00 1.99075e-04 DD step 203154999 load imb.: force 18.9% Step Time Lambda 203155000 4063100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29433e+03 1.18364e+04 2.25103e+01 8.49260e+01 -8.95562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38721e+04 -1.50772e+04 -1.23267e+05 3.07183e+04 -9.25490e+04 Temperature Pressure (bar) Constr. rmsd 3.00858e+02 -2.60361e+01 1.90419e-04 DD step 203159999 load imb.: force 23.8% Step Time Lambda 203160000 4063200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10226e+03 1.20102e+04 3.42536e+01 6.08378e+01 -8.97835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38828e+04 -1.50620e+04 -1.23521e+05 3.07291e+04 -9.27917e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 -4.22148e+00 2.01233e-04 DD step 203164999 load imb.: force 23.4% Step Time Lambda 203165000 4063300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36880e+03 1.19847e+04 1.74936e+01 6.29293e+01 -8.94066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38134e+04 -1.51062e+04 -1.22892e+05 3.07947e+04 -9.20975e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 -2.20110e+01 1.97685e-04 DD step 203169999 load imb.: force 22.7% Step Time Lambda 203170000 4063400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16273e+03 1.22351e+04 1.98837e+01 5.26088e+01 -8.90690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45008e+04 -1.52130e+04 -1.23312e+05 3.04682e+04 -9.28442e+04 Temperature Pressure (bar) Constr. rmsd 2.98409e+02 6.17389e-01 2.15660e-04 DD step 203174999 load imb.: force 22.5% Step Time Lambda 203175000 4063500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99439e+03 1.20024e+04 1.64556e+01 5.78784e+01 -8.92113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40225e+04 -1.50503e+04 -1.23213e+05 3.09023e+04 -9.23107e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 5.22439e+01 2.02767e-04 DD step 203179999 load imb.: force 22.5% Step Time Lambda 203180000 4063600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01045e+03 1.18222e+04 1.43131e+01 4.37841e+01 -8.96810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36585e+04 -1.49662e+04 -1.23415e+05 3.04585e+04 -9.29565e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 -8.48442e-01 1.94601e-04 DD step 203184999 load imb.: force 23.0% Step Time Lambda 203185000 4063700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09352e+03 1.21600e+04 3.33582e+01 5.80424e+01 -8.91919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43665e+04 -1.52168e+04 -1.23430e+05 3.03371e+04 -9.30932e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 -1.50595e+02 2.01871e-04 DD step 203189999 load imb.: force 21.5% Step Time Lambda 203190000 4063800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94301e+03 1.18522e+04 1.40539e+01 7.49109e+01 -8.91468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.49686e+04 -1.23146e+05 3.08903e+04 -9.22553e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 8.83662e+01 1.89179e-04 DD step 203194999 load imb.: force 22.2% Step Time Lambda 203195000 4063900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83584e+03 1.18109e+04 1.78825e+01 5.72370e+01 -8.92831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36334e+04 -1.50266e+04 -1.23221e+05 3.05944e+04 -9.26268e+04 Temperature Pressure (bar) Constr. rmsd 2.99645e+02 7.09692e+00 1.98280e-04 DD step 203199999 load imb.: force 26.7% Step Time Lambda 203200000 4064000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22098e+03 1.18316e+04 1.97572e+01 6.45331e+01 -8.92874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46581e+04 -1.51811e+04 -1.23990e+05 3.06606e+04 -9.33292e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 -2.06332e+01 1.98760e-04 DD step 203204999 load imb.: force 25.4% Step Time Lambda 203205000 4064100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97337e+03 1.20708e+04 1.89340e+01 5.10168e+01 -8.90135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44847e+04 -1.51245e+04 -1.23509e+05 3.06989e+04 -9.28097e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 -4.83569e+01 2.01195e-04 DD step 203209999 load imb.: force 23.2% Step Time Lambda 203210000 4064200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05365e+03 1.17287e+04 1.68029e+01 6.77613e+01 -8.96753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36511e+04 -1.49088e+04 -1.23368e+05 3.02828e+04 -9.30854e+04 Temperature Pressure (bar) Constr. rmsd 2.96593e+02 -3.51281e+00 1.95090e-04 DD step 203214999 load imb.: force 20.3% Step Time Lambda 203215000 4064300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24779e+03 1.18876e+04 3.18016e+01 7.30815e+01 -8.93094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38184e+04 -1.50886e+04 -1.22976e+05 3.10647e+04 -9.19114e+04 Temperature Pressure (bar) Constr. rmsd 3.04251e+02 -2.17313e+01 1.98876e-04 DD step 203219999 load imb.: force 23.2% Step Time Lambda 203220000 4064400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23628e+03 1.19613e+04 1.57811e+01 4.74698e+01 -8.93161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39269e+04 -1.50335e+04 -1.23016e+05 3.06961e+04 -9.23195e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 5.40229e+01 2.04537e-04 DD step 203224999 load imb.: force 21.8% Step Time Lambda 203225000 4064500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88926e+03 1.17481e+04 1.17443e+01 5.87604e+01 -8.92323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36812e+04 -1.50086e+04 -1.23214e+05 3.06708e+04 -9.25435e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 3.31422e+01 2.04794e-04 DD step 203229999 load imb.: force 24.2% Step Time Lambda 203230000 4064600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90266e+03 1.18715e+04 1.10043e+01 9.30063e+01 -8.96051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34027e+04 -1.49767e+04 -1.23106e+05 3.03265e+04 -9.27799e+04 Temperature Pressure (bar) Constr. rmsd 2.97021e+02 1.01976e+02 1.93461e-04 DD step 203234999 load imb.: force 21.9% Step Time Lambda 203235000 4064700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02354e+03 1.18604e+04 2.31362e+01 6.88670e+01 -8.93740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34761e+04 -1.49517e+04 -1.22826e+05 3.05943e+04 -9.22316e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 7.74433e+01 2.13721e-04 DD step 203239999 load imb.: force 23.2% Step Time Lambda 203240000 4064800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88808e+03 1.19429e+04 1.46767e+01 6.13654e+01 -8.90629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40162e+04 -1.49351e+04 -1.23107e+05 3.01851e+04 -9.29221e+04 Temperature Pressure (bar) Constr. rmsd 2.95636e+02 6.74711e+00 1.88750e-04 DD step 203244999 load imb.: force 20.2% Step Time Lambda 203245000 4064900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34643e+03 1.17997e+04 1.72698e+01 4.42444e+01 -8.94716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39287e+04 -1.49844e+04 -1.23177e+05 3.08339e+04 -9.23432e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 3.87213e+01 1.98695e-04 DD step 203249999 load imb.: force 22.8% Step Time Lambda 203250000 4065000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00725e+03 1.20776e+04 2.43640e+01 5.94253e+01 -8.91474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41712e+04 -1.50724e+04 -1.23222e+05 3.05908e+04 -9.26316e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 -4.70436e+01 1.96706e-04 DD step 203254999 load imb.: force 20.2% Step Time Lambda 203255000 4065100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08805e+03 1.18027e+04 7.84634e+00 6.75266e+01 -8.96449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36565e+04 -1.49265e+04 -1.23262e+05 3.05936e+04 -9.26681e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 1.77495e+01 2.10744e-04 DD step 203259999 load imb.: force 22.3% Step Time Lambda 203260000 4065200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07399e+03 1.19900e+04 3.70053e+01 5.71991e+01 -9.00236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42126e+04 -1.50061e+04 -1.24084e+05 3.06583e+04 -9.34259e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 5.16574e-01 1.98144e-04 DD step 203264999 load imb.: force 17.5% Step Time Lambda 203265000 4065300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94897e+03 1.17993e+04 1.82430e+01 8.60141e+01 -8.92809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42194e+04 -1.50166e+04 -1.23664e+05 3.07945e+04 -9.28698e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 2.12663e+01 1.96479e-04 DD step 203269999 load imb.: force 25.4% Step Time Lambda 203270000 4065400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03073e+03 1.19558e+04 1.67339e+01 4.68051e+01 -8.92437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42726e+04 -1.50404e+04 -1.23507e+05 3.04654e+04 -9.30412e+04 Temperature Pressure (bar) Constr. rmsd 2.98382e+02 2.34681e+00 2.05814e-04 DD step 203274999 load imb.: force 24.3% Step Time Lambda 203275000 4065500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15442e+03 1.16194e+04 1.74720e+01 5.69086e+01 -8.92911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36728e+04 -1.48470e+04 -1.22963e+05 2.99923e+04 -9.29704e+04 Temperature Pressure (bar) Constr. rmsd 2.93748e+02 2.16019e+01 1.85947e-04 DD step 203279999 load imb.: force 20.9% Step Time Lambda 203280000 4065600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15265e+03 1.18714e+04 1.32118e+01 4.77565e+01 -8.93554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.50739e+04 -1.23402e+05 3.03359e+04 -9.30662e+04 Temperature Pressure (bar) Constr. rmsd 2.97113e+02 -3.28113e+01 1.92268e-04 DD step 203284999 load imb.: force 22.1% Step Time Lambda 203285000 4065700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00835e+03 1.20461e+04 2.23425e+01 5.99660e+01 -8.94893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39246e+04 -1.50488e+04 -1.23326e+05 3.05461e+04 -9.27798e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 -3.13943e+01 1.93598e-04 DD step 203289999 load imb.: force 21.1% Step Time Lambda 203290000 4065800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15648e+03 1.20142e+04 1.75738e+01 6.65978e+01 -8.99483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39445e+04 -1.51791e+04 -1.23817e+05 3.07753e+04 -9.30417e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 -3.12746e+01 1.95973e-04 DD step 203294999 load imb.: force 21.1% Step Time Lambda 203295000 4065900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15397e+03 1.20101e+04 2.33852e+01 6.27776e+01 -8.93156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38317e+04 -1.51084e+04 -1.23006e+05 3.03902e+04 -9.26154e+04 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 9.37428e+00 1.98312e-04 DD step 203299999 load imb.: force 26.1% Step Time Lambda 203300000 4066000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09175e+03 1.18373e+04 1.68923e+01 5.61557e+01 -9.01526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34653e+04 -1.50338e+04 -1.23650e+05 3.06144e+04 -9.30353e+04 Temperature Pressure (bar) Constr. rmsd 2.99840e+02 6.03419e+01 1.95989e-04 DD step 203304999 load imb.: force 21.1% Step Time Lambda 203305000 4066100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01883e+03 1.18940e+04 2.72274e+01 5.72013e+01 -8.93204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40716e+04 -1.50610e+04 -1.23456e+05 3.10758e+04 -9.23799e+04 Temperature Pressure (bar) Constr. rmsd 3.04359e+02 7.41423e-01 2.05577e-04 DD step 203309999 load imb.: force 23.7% Step Time Lambda 203310000 4066200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98540e+03 1.18978e+04 1.85026e+01 6.12078e+01 -8.96723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38876e+04 -1.49972e+04 -1.23594e+05 3.08193e+04 -9.27750e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 6.43660e+01 2.03468e-04 DD step 203314999 load imb.: force 26.2% Step Time Lambda 203315000 4066300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97294e+03 1.17910e+04 1.05894e+01 6.35826e+01 -8.93506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39824e+04 -1.49238e+04 -1.23419e+05 3.08134e+04 -9.26052e+04 Temperature Pressure (bar) Constr. rmsd 3.01790e+02 1.38935e+01 1.96641e-04 DD step 203319999 load imb.: force 21.3% Step Time Lambda 203320000 4066400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25210e+03 1.19274e+04 1.66558e+01 5.91419e+01 -8.93004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39711e+04 -1.51414e+04 -1.23158e+05 3.03171e+04 -9.28405e+04 Temperature Pressure (bar) Constr. rmsd 2.96929e+02 -1.67518e+01 1.93711e-04 DD step 203324999 load imb.: force 23.7% Step Time Lambda 203325000 4066500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96026e+03 1.16542e+04 1.30318e+01 7.78064e+01 -8.92193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38412e+04 -1.48128e+04 -1.23168e+05 3.02624e+04 -9.29056e+04 Temperature Pressure (bar) Constr. rmsd 2.96393e+02 2.61389e+01 1.83717e-04 DD step 203329999 load imb.: force 20.9% Step Time Lambda 203330000 4066600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06412e+03 1.19490e+04 1.27516e+01 7.02858e+01 -8.88615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44190e+04 -1.50674e+04 -1.23252e+05 3.04170e+04 -9.28348e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 8.68292e+01 2.03193e-04 DD step 203334999 load imb.: force 20.4% Step Time Lambda 203335000 4066700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08741e+03 1.20116e+04 1.06934e+01 6.74723e+01 -8.97496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36844e+04 -1.49664e+04 -1.23223e+05 3.08609e+04 -9.23623e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 -6.19715e+01 2.01104e-04 DD step 203339999 load imb.: force 19.7% Step Time Lambda 203340000 4066800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13188e+03 1.19463e+04 1.96690e+01 6.49499e+01 -8.94895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40627e+04 -1.51520e+04 -1.23541e+05 3.06249e+04 -9.29165e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 -1.62344e+01 1.91702e-04 DD step 203344999 load imb.: force 25.4% Step Time Lambda 203345000 4066900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14609e+03 1.22765e+04 1.12119e+01 6.12686e+01 -8.93939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41484e+04 -1.52029e+04 -1.23250e+05 3.10945e+04 -9.21556e+04 Temperature Pressure (bar) Constr. rmsd 3.04543e+02 -3.09495e+00 1.99803e-04 DD step 203349999 load imb.: force 23.2% Step Time Lambda 203350000 4067000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98944e+03 1.19692e+04 1.11513e+01 6.23278e+01 -8.90104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40904e+04 -1.49429e+04 -1.23011e+05 3.08814e+04 -9.21300e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 6.24791e+01 1.96807e-04 DD step 203354999 load imb.: force 21.3% Step Time Lambda 203355000 4067100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73409e+03 1.18811e+04 1.77163e+01 7.85627e+01 -8.92485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36638e+04 -1.49031e+04 -1.23104e+05 3.03175e+04 -9.27864e+04 Temperature Pressure (bar) Constr. rmsd 2.96933e+02 -6.20049e+01 1.84074e-04 DD step 203359999 load imb.: force 23.8% Step Time Lambda 203360000 4067200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19616e+03 1.17776e+04 6.18293e+00 5.71968e+01 -8.99578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37908e+04 -1.50955e+04 -1.23807e+05 3.06251e+04 -9.31819e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 2.51603e+01 2.05439e-04 DD step 203364999 load imb.: force 23.1% Step Time Lambda 203365000 4067300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16726e+03 1.20389e+04 2.53171e+01 5.05785e+01 -8.89677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44798e+04 -1.50341e+04 -1.23199e+05 3.09566e+04 -9.22429e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 1.46101e+02 2.05986e-04 DD step 203369999 load imb.: force 23.0% Step Time Lambda 203370000 4067400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12566e+03 1.20436e+04 1.90393e+01 4.70664e+01 -8.95522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43338e+04 -1.51013e+04 -1.23752e+05 3.03405e+04 -9.34115e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 -8.62876e+01 1.82576e-04 DD step 203374999 load imb.: force 25.6% Step Time Lambda 203375000 4067500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18801e+03 1.19776e+04 1.10599e+01 7.08688e+01 -8.93402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48185e+04 -1.51536e+04 -1.24065e+05 3.06350e+04 -9.34297e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 4.03897e+01 1.96693e-04 DD step 203379999 load imb.: force 21.8% Step Time Lambda 203380000 4067600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20543e+03 1.18739e+04 1.75921e+01 4.31456e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35633e+04 -1.50393e+04 -1.22712e+05 3.07754e+04 -9.19370e+04 Temperature Pressure (bar) Constr. rmsd 3.01417e+02 -8.87741e+01 2.02423e-04 DD step 203384999 load imb.: force 23.2% Step Time Lambda 203385000 4067700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12726e+03 1.19792e+04 8.63727e+00 6.44973e+01 -8.92499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44742e+04 -1.50912e+04 -1.23636e+05 3.06802e+04 -9.29554e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 -7.40813e+01 2.02291e-04 DD step 203389999 load imb.: force 19.7% Step Time Lambda 203390000 4067800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17725e+03 1.17120e+04 1.43087e+01 5.76882e+01 -8.94181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37258e+04 -1.49511e+04 -1.23134e+05 3.05390e+04 -9.25948e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 5.30873e+01 1.86576e-04 DD step 203394999 load imb.: force 20.5% Step Time Lambda 203395000 4067900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16445e+03 1.20233e+04 1.82865e+01 6.15988e+01 -8.98814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43538e+04 -1.51137e+04 -1.24081e+05 3.11079e+04 -9.29734e+04 Temperature Pressure (bar) Constr. rmsd 3.04674e+02 -4.91444e+01 2.00762e-04 DD step 203399999 load imb.: force 23.3% Step Time Lambda 203400000 4068000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11377e+03 1.18862e+04 1.90675e+01 6.93056e+01 -8.95317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35177e+04 -1.50331e+04 -1.22994e+05 3.07573e+04 -9.22369e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 -4.47242e+01 2.00968e-04 DD step 203404999 load imb.: force 21.0% Step Time Lambda 203405000 4068100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14922e+03 1.19778e+04 1.63237e+01 5.57068e+01 -8.94573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42594e+04 -1.50662e+04 -1.23584e+05 3.07033e+04 -9.28806e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 -7.42118e+01 1.83785e-04 DD step 203409999 load imb.: force 25.3% Step Time Lambda 203410000 4068200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97830e+03 1.20142e+04 3.80539e+01 6.19903e+01 -8.92552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37013e+04 -1.49297e+04 -1.22794e+05 3.02195e+04 -9.25740e+04 Temperature Pressure (bar) Constr. rmsd 2.95973e+02 -4.71376e+01 1.88400e-04 DD step 203414999 load imb.: force 20.0% Step Time Lambda 203415000 4068300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04795e+03 1.18870e+04 2.05746e+01 3.80891e+01 -8.90417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34652e+04 -1.50325e+04 -1.22546e+05 3.07470e+04 -9.17986e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 1.34427e+02 1.94997e-04 DD step 203419999 load imb.: force 21.7% Step Time Lambda 203420000 4068400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14748e+03 1.18196e+04 2.22166e+01 7.01083e+01 -8.90619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.51020e+04 -1.23252e+05 2.98093e+04 -9.34428e+04 Temperature Pressure (bar) Constr. rmsd 2.91955e+02 -4.06899e+00 1.89559e-04 DD step 203424999 load imb.: force 21.3% Step Time Lambda 203425000 4068500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85569e+03 1.18890e+04 2.69656e+01 5.46380e+01 -8.90722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34962e+04 -1.49989e+04 -1.22741e+05 3.01916e+04 -9.25495e+04 Temperature Pressure (bar) Constr. rmsd 2.95699e+02 2.75465e+01 1.91532e-04 DD step 203429999 load imb.: force 20.9% Step Time Lambda 203430000 4068600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25132e+03 1.19680e+04 1.57798e+01 6.71073e+01 -8.98381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45388e+04 -1.50795e+04 -1.24154e+05 3.05967e+04 -9.35574e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 5.76340e-01 1.96988e-04 DD step 203434999 load imb.: force 22.4% Step Time Lambda 203435000 4068700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14773e+03 1.19512e+04 2.10430e+01 7.34221e+01 -8.93969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41688e+04 -1.51226e+04 -1.23495e+05 3.08103e+04 -9.26846e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 -9.08494e+01 2.11459e-04 DD step 203439999 load imb.: force 20.5% Step Time Lambda 203440000 4068800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93527e+03 1.21056e+04 2.35356e+01 6.89930e+01 -8.95268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41172e+04 -1.51231e+04 -1.23634e+05 3.05656e+04 -9.30681e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 -1.96438e+01 1.88835e-04 DD step 203444999 load imb.: force 20.5% Step Time Lambda 203445000 4068900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26677e+03 1.21788e+04 1.69786e+01 6.29380e+01 -8.93778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44679e+04 -1.52016e+04 -1.23522e+05 3.00402e+04 -9.34816e+04 Temperature Pressure (bar) Constr. rmsd 2.94217e+02 2.26432e+01 1.98246e-04 DD step 203449999 load imb.: force 24.3% Step Time Lambda 203450000 4069000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97589e+03 1.19578e+04 2.29255e+01 5.66090e+01 -8.85438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46780e+04 -1.51009e+04 -1.23309e+05 3.02851e+04 -9.30244e+04 Temperature Pressure (bar) Constr. rmsd 2.96615e+02 -6.22139e+01 1.90652e-04 DD step 203454999 load imb.: force 20.0% Step Time Lambda 203455000 4069100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75237e+03 1.19856e+04 2.97258e+01 7.70349e+01 -8.94168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40705e+04 -1.50244e+04 -1.23667e+05 3.09578e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 3.03204e+02 1.93205e+01 2.03199e-04 DD step 203459999 load imb.: force 22.3% Step Time Lambda 203460000 4069200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91721e+03 1.17410e+04 1.46456e+01 4.15542e+01 -8.91493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40220e+04 -1.48891e+04 -1.23346e+05 3.08146e+04 -9.25313e+04 Temperature Pressure (bar) Constr. rmsd 3.01801e+02 1.15270e+02 2.01709e-04 DD step 203464999 load imb.: force 21.0% Step Time Lambda 203465000 4069300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00251e+03 1.19704e+04 1.51294e+01 6.19350e+01 -8.91985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40397e+04 -1.49826e+04 -1.23171e+05 3.10832e+04 -9.20876e+04 Temperature Pressure (bar) Constr. rmsd 3.04432e+02 -5.48131e+00 2.01366e-04 DD step 203469999 load imb.: force 23.6% Step Time Lambda 203470000 4069400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94237e+03 1.17808e+04 2.63437e+01 5.00547e+01 -8.98077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39464e+04 -1.49888e+04 -1.23943e+05 3.08131e+04 -9.31302e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 8.62509e+01 2.06589e-04 DD step 203474999 load imb.: force 20.3% Step Time Lambda 203475000 4069500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02674e+03 1.20082e+04 1.11964e+01 5.33260e+01 -8.95697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36995e+04 -1.49848e+04 -1.23155e+05 3.12627e+04 -9.18919e+04 Temperature Pressure (bar) Constr. rmsd 3.06190e+02 -5.30729e+01 1.97653e-04 DD step 203479999 load imb.: force 20.9% Step Time Lambda 203480000 4069600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09529e+03 1.16651e+04 9.82003e+00 7.32240e+01 -8.95673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33804e+04 -1.49215e+04 -1.23026e+05 3.09185e+04 -9.21073e+04 Temperature Pressure (bar) Constr. rmsd 3.02819e+02 5.29513e+01 1.86436e-04 DD step 203484999 load imb.: force 23.9% Step Time Lambda 203485000 4069700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15268e+03 1.18659e+04 2.16394e+01 3.98576e+01 -8.95657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41170e+04 -1.50826e+04 -1.23685e+05 3.09725e+04 -9.27127e+04 Temperature Pressure (bar) Constr. rmsd 3.03348e+02 2.02818e+01 2.07098e-04 DD step 203489999 load imb.: force 20.9% Step Time Lambda 203490000 4069800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13013e+03 1.19869e+04 1.16257e+01 5.38810e+01 -8.93401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42488e+04 -1.51383e+04 -1.23545e+05 3.07975e+04 -9.27472e+04 Temperature Pressure (bar) Constr. rmsd 3.01634e+02 4.63790e+01 1.99778e-04 DD step 203494999 load imb.: force 18.3% Step Time Lambda 203495000 4069900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09135e+03 1.19370e+04 3.05505e+01 4.71778e+01 -8.88579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46150e+04 -1.50186e+04 -1.23385e+05 3.06966e+04 -9.26888e+04 Temperature Pressure (bar) Constr. rmsd 3.00646e+02 1.14862e+02 1.97876e-04 DD step 203499999 load imb.: force 22.7% Step Time Lambda 203500000 4070000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88365e+03 1.17126e+04 2.23047e+01 5.49060e+01 -8.93402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38805e+04 -1.49319e+04 -1.23479e+05 3.07715e+04 -9.27077e+04 Temperature Pressure (bar) Constr. rmsd 3.01379e+02 -1.42197e+01 1.93738e-04 DD step 203504999 load imb.: force 23.1% Step Time Lambda 203505000 4070100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86776e+03 1.20438e+04 2.11285e+01 5.09823e+01 -8.90482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40337e+04 -1.50802e+04 -1.23178e+05 3.07427e+04 -9.24357e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 2.64843e+01 1.87506e-04 DD step 203509999 load imb.: force 22.9% Step Time Lambda 203510000 4070200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06046e+03 1.17248e+04 2.21471e+01 7.76767e+01 -8.96487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39787e+04 -1.49643e+04 -1.23707e+05 3.02425e+04 -9.34640e+04 Temperature Pressure (bar) Constr. rmsd 2.96198e+02 4.17292e+01 1.93305e-04 DD step 203514999 load imb.: force 20.7% Step Time Lambda 203515000 4070300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09697e+03 1.18268e+04 2.30012e+01 6.69966e+01 -8.94609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33916e+04 -1.48861e+04 -1.22725e+05 3.05779e+04 -9.21470e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -3.93459e+01 2.08049e-04 DD step 203519999 load imb.: force 21.0% Step Time Lambda 203520000 4070400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78368e+03 1.18824e+04 1.71540e+01 6.26195e+01 -8.92664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35076e+04 -1.46981e+04 -1.22726e+05 3.07028e+04 -9.20234e+04 Temperature Pressure (bar) Constr. rmsd 3.00707e+02 -3.64144e+01 1.94373e-04 DD step 203524999 load imb.: force 23.2% Step Time Lambda 203525000 4070500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85632e+03 1.19684e+04 1.29551e+01 5.90041e+01 -8.91084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40519e+04 -1.50863e+04 -1.23350e+05 3.06512e+04 -9.26987e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 -8.35172e+01 1.93712e-04 DD step 203529999 load imb.: force 24.1% Step Time Lambda 203530000 4070600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16056e+03 1.20362e+04 1.99692e+01 5.13629e+01 -8.91049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42891e+04 -1.51888e+04 -1.23315e+05 3.03059e+04 -9.30088e+04 Temperature Pressure (bar) Constr. rmsd 2.96819e+02 8.94539e+01 1.98219e-04 Writing checkpoint, step 203530270 at Wed Apr 8 09:22:38 2015 DD step 203534999 load imb.: force 21.0% Step Time Lambda 203535000 4070700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04552e+03 1.16435e+04 1.67981e+01 4.08847e+01 -8.91281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37031e+04 -1.48812e+04 -1.22966e+05 3.04832e+04 -9.24825e+04 Temperature Pressure (bar) Constr. rmsd 2.98556e+02 -5.35211e+01 1.83668e-04 DD step 203539999 load imb.: force 24.2% Step Time Lambda 203540000 4070800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07142e+03 1.19890e+04 8.38267e+00 4.83002e+01 -8.89676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43531e+04 -1.51338e+04 -1.23337e+05 3.01633e+04 -9.31741e+04 Temperature Pressure (bar) Constr. rmsd 2.95422e+02 -9.90899e+01 1.98964e-04 DD step 203544999 load imb.: force 20.2% Step Time Lambda 203545000 4070900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97866e+03 1.19304e+04 2.65478e+01 5.51062e+01 -8.97716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38510e+04 -1.49287e+04 -1.23560e+05 3.05429e+04 -9.30176e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 -1.22357e+01 1.96170e-04 DD step 203549999 load imb.: force 19.7% Step Time Lambda 203550000 4071000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14828e+03 1.20365e+04 1.32759e+01 6.84766e+01 -8.91307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45238e+04 -1.52381e+04 -1.23626e+05 3.07775e+04 -9.28485e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 4.84273e+01 1.94167e-04 DD step 203554999 load imb.: force 20.2% Step Time Lambda 203555000 4071100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07927e+03 1.20035e+04 1.50457e+01 5.32138e+01 -8.94706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40357e+04 -1.49833e+04 -1.23339e+05 3.12151e+04 -9.21235e+04 Temperature Pressure (bar) Constr. rmsd 3.05724e+02 -3.31701e-02 2.16133e-04 DD step 203559999 load imb.: force 24.5% Step Time Lambda 203560000 4071200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03396e+03 1.19326e+04 2.61898e+01 6.86950e+01 -8.92183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42371e+04 -1.51035e+04 -1.23497e+05 3.08060e+04 -9.26915e+04 Temperature Pressure (bar) Constr. rmsd 3.01717e+02 -3.86438e+01 1.91720e-04 DD step 203564999 load imb.: force 21.0% Step Time Lambda 203565000 4071300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81641e+03 1.19694e+04 9.21957e+00 6.69631e+01 -8.92505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39009e+04 -1.50560e+04 -1.23345e+05 2.99615e+04 -9.33839e+04 Temperature Pressure (bar) Constr. rmsd 2.93446e+02 -3.34143e+01 1.81769e-04 DD step 203569999 load imb.: force 21.0% Step Time Lambda 203570000 4071400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04396e+03 1.19060e+04 1.32929e+01 5.95644e+01 -8.95976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40081e+04 -1.50237e+04 -1.23607e+05 3.06189e+04 -9.29877e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 5.63902e+01 2.02153e-04 DD step 203574999 load imb.: force 21.2% Step Time Lambda 203575000 4071500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89272e+03 1.18472e+04 1.09780e+01 4.92321e+01 -8.90934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34909e+04 -1.49648e+04 -1.22749e+05 3.11082e+04 -9.16407e+04 Temperature Pressure (bar) Constr. rmsd 3.04678e+02 5.88150e-02 1.97500e-04 DD step 203579999 load imb.: force 21.5% Step Time Lambda 203580000 4071600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93452e+03 1.19238e+04 1.95686e+01 4.95229e+01 -8.87983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40308e+04 -1.49154e+04 -1.22817e+05 3.05597e+04 -9.22574e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -4.65861e+01 2.02197e-04 DD step 203584999 load imb.: force 21.9% Step Time Lambda 203585000 4071700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15554e+03 1.19616e+04 2.35836e+01 5.83478e+01 -8.92955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45428e+04 -1.50728e+04 -1.23712e+05 3.10543e+04 -9.26577e+04 Temperature Pressure (bar) Constr. rmsd 3.04149e+02 1.10630e+02 1.90037e-04 DD step 203589999 load imb.: force 22.0% Step Time Lambda 203590000 4071800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14641e+03 1.17650e+04 1.98816e+01 6.62564e+01 -8.88308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36659e+04 -1.49330e+04 -1.22432e+05 3.07644e+04 -9.16678e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 6.43180e+01 1.98813e-04 DD step 203594999 load imb.: force 22.3% Step Time Lambda 203595000 4071900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91130e+03 1.20666e+04 3.23620e+01 5.83254e+01 -8.92886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48288e+04 -1.51075e+04 -1.24156e+05 3.06277e+04 -9.35286e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 4.78687e+01 1.94895e-04 DD step 203599999 load imb.: force 21.2% Step Time Lambda 203600000 4072000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06112e+03 1.20395e+04 1.01325e+01 5.19121e+01 -8.87642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41114e+04 -1.51009e+04 -1.22814e+05 3.05880e+04 -9.22258e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 4.49572e+01 1.96107e-04 DD step 203604999 load imb.: force 20.2% Step Time Lambda 203605000 4072100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15386e+03 1.18380e+04 1.46597e+01 6.69968e+01 -9.00839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35023e+04 -1.49965e+04 -1.23509e+05 3.06840e+04 -9.28252e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 3.69187e+01 1.95879e-04 DD step 203609999 load imb.: force 20.9% Step Time Lambda 203610000 4072200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18903e+03 1.18761e+04 3.50104e+01 5.85102e+01 -8.91608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37082e+04 -1.50584e+04 -1.22769e+05 3.08286e+04 -9.19402e+04 Temperature Pressure (bar) Constr. rmsd 3.01938e+02 -1.18325e+01 2.01156e-04 DD step 203614999 load imb.: force 20.7% Step Time Lambda 203615000 4072300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08199e+03 1.19639e+04 1.58252e+01 5.75363e+01 -8.95239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38885e+04 -1.49609e+04 -1.23254e+05 3.06612e+04 -9.25928e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 5.40240e+01 2.11843e-04 DD step 203619999 load imb.: force 19.0% Step Time Lambda 203620000 4072400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14095e+03 1.17119e+04 2.60091e+01 6.28822e+01 -8.92424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45063e+04 -1.50411e+04 -1.23848e+05 3.07844e+04 -9.30637e+04 Temperature Pressure (bar) Constr. rmsd 3.01505e+02 4.42538e+01 1.96404e-04 DD step 203624999 load imb.: force 22.2% Step Time Lambda 203625000 4072500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20177e+03 1.17735e+04 1.69063e+01 4.90980e+01 -8.95421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35829e+04 -1.50089e+04 -1.23093e+05 3.12294e+04 -9.18633e+04 Temperature Pressure (bar) Constr. rmsd 3.05864e+02 -6.37661e+01 2.06103e-04 DD step 203629999 load imb.: force 22.5% Step Time Lambda 203630000 4072600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98934e+03 1.18436e+04 1.20305e+01 3.93749e+01 -8.97717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38838e+04 -1.49342e+04 -1.23705e+05 3.05516e+04 -9.31539e+04 Temperature Pressure (bar) Constr. rmsd 2.99225e+02 3.41486e+01 1.94137e-04 DD step 203634999 load imb.: force 20.9% Step Time Lambda 203635000 4072700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99376e+03 1.19156e+04 2.48844e+01 3.68695e+01 -8.92270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42233e+04 -1.51157e+04 -1.23595e+05 3.05911e+04 -9.30038e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 1.30789e+02 1.91836e-04 DD step 203639999 load imb.: force 21.3% Step Time Lambda 203640000 4072800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23171e+03 1.18859e+04 1.93382e+01 5.93881e+01 -8.95942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45295e+04 -1.50993e+04 -1.24027e+05 3.07911e+04 -9.32356e+04 Temperature Pressure (bar) Constr. rmsd 3.01571e+02 4.40508e+01 1.97409e-04 DD step 203644999 load imb.: force 18.7% Step Time Lambda 203645000 4072900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15004e+03 1.16318e+04 1.45483e+01 7.34989e+01 -8.97392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37036e+04 -1.50559e+04 -1.23629e+05 3.06689e+04 -9.29600e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 3.26108e+00 1.97118e-04 DD step 203649999 load imb.: force 23.6% Step Time Lambda 203650000 4073000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09705e+03 1.18403e+04 2.89371e+01 6.96336e+01 -8.91861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33561e+04 -1.49583e+04 -1.22465e+05 3.08600e+04 -9.16046e+04 Temperature Pressure (bar) Constr. rmsd 3.02246e+02 -7.30648e+00 1.93982e-04 DD step 203654999 load imb.: force 24.3% Step Time Lambda 203655000 4073100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99881e+03 1.18783e+04 1.60163e+01 6.01257e+01 -8.95013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35521e+04 -1.50950e+04 -1.23195e+05 3.01877e+04 -9.30074e+04 Temperature Pressure (bar) Constr. rmsd 2.95662e+02 6.48363e+01 2.01570e-04 DD step 203659999 load imb.: force 20.3% Step Time Lambda 203660000 4073200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18174e+03 1.17483e+04 1.62566e+01 6.35246e+01 -8.93873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38634e+04 -1.50988e+04 -1.23340e+05 3.10196e+04 -9.23201e+04 Temperature Pressure (bar) Constr. rmsd 3.03809e+02 -2.81147e+00 1.98594e-04 DD step 203664999 load imb.: force 21.0% Step Time Lambda 203665000 4073300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28402e+03 1.20336e+04 1.30527e+01 4.44904e+01 -8.95684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42213e+04 -1.51810e+04 -1.23595e+05 3.05674e+04 -9.30280e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 2.68762e+01 1.88849e-04 DD step 203669999 load imb.: force 23.0% Step Time Lambda 203670000 4073400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11848e+03 1.19411e+04 2.42458e+01 6.42146e+01 -8.90100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38310e+04 -1.49881e+04 -1.22681e+05 3.06107e+04 -9.20704e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 7.43003e+01 1.93489e-04 DD step 203674999 load imb.: force 23.4% Step Time Lambda 203675000 4073500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97225e+03 1.19666e+04 1.65946e+01 4.70243e+01 -8.92830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43075e+04 -1.49761e+04 -1.23564e+05 3.02991e+04 -9.32650e+04 Temperature Pressure (bar) Constr. rmsd 2.96753e+02 -9.06471e+01 1.86883e-04 DD step 203679999 load imb.: force 21.9% Step Time Lambda 203680000 4073600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88610e+03 1.19647e+04 9.30672e+00 5.74370e+01 -8.92234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36974e+04 -1.49833e+04 -1.22986e+05 3.02545e+04 -9.27320e+04 Temperature Pressure (bar) Constr. rmsd 2.96316e+02 -8.68146e+00 1.97144e-04 DD step 203684999 load imb.: force 20.7% Step Time Lambda 203685000 4073700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88693e+03 1.17085e+04 1.58513e+01 7.19817e+01 -8.96850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32023e+04 -1.48577e+04 -1.23062e+05 3.12269e+04 -9.18348e+04 Temperature Pressure (bar) Constr. rmsd 3.05840e+02 -4.84599e+01 2.02054e-04 DD step 203689999 load imb.: force 22.8% Step Time Lambda 203690000 4073800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95756e+03 1.19348e+04 8.93230e+00 5.13910e+01 -8.94964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39490e+04 -1.50315e+04 -1.23524e+05 3.02131e+04 -9.33110e+04 Temperature Pressure (bar) Constr. rmsd 2.95911e+02 3.21464e+01 1.95234e-04 DD step 203694999 load imb.: force 24.5% Step Time Lambda 203695000 4073900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96728e+03 1.19406e+04 5.31764e+00 6.63682e+01 -8.92979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36510e+04 -1.47777e+04 -1.22747e+05 3.07109e+04 -9.20361e+04 Temperature Pressure (bar) Constr. rmsd 3.00786e+02 3.12472e+01 1.95946e-04 DD step 203699999 load imb.: force 21.3% Step Time Lambda 203700000 4074000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10141e+03 1.19110e+04 1.30363e+01 6.16878e+01 -8.91630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44916e+04 -1.49473e+04 -1.23515e+05 2.98644e+04 -9.36504e+04 Temperature Pressure (bar) Constr. rmsd 2.92495e+02 -3.54563e+00 1.87738e-04 DD step 203704999 load imb.: force 22.0% Step Time Lambda 203705000 4074100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14315e+03 1.22318e+04 1.62372e+01 4.58960e+01 -8.97002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38974e+04 -1.52113e+04 -1.23372e+05 3.01567e+04 -9.32151e+04 Temperature Pressure (bar) Constr. rmsd 2.95358e+02 -5.81178e+01 1.94254e-04 DD step 203709999 load imb.: force 25.2% Step Time Lambda 203710000 4074200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95440e+03 1.16532e+04 2.04486e+01 5.97350e+01 -8.91715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35625e+04 -1.47610e+04 -1.22807e+05 3.07555e+04 -9.20518e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -2.49384e+01 1.93879e-04 DD step 203714999 load imb.: force 22.7% Step Time Lambda 203715000 4074300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08885e+03 1.18803e+04 1.52910e+01 6.33647e+01 -8.92774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41184e+04 -1.50049e+04 -1.23353e+05 3.09547e+04 -9.23981e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 -5.58955e+01 1.99635e-04 DD step 203719999 load imb.: force 24.1% Step Time Lambda 203720000 4074400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07008e+03 1.18914e+04 2.47981e+01 4.56876e+01 -8.86995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40679e+04 -1.50480e+04 -1.22783e+05 3.07307e+04 -9.20527e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 -4.17225e+01 1.96617e-04 DD step 203724999 load imb.: force 22.2% Step Time Lambda 203725000 4074500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22998e+03 1.18361e+04 1.73304e+01 6.16048e+01 -9.02867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40465e+04 -1.50295e+04 -1.24218e+05 3.05411e+04 -9.36767e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 5.02221e+00 1.85905e-04 DD step 203729999 load imb.: force 27.5% Step Time Lambda 203730000 4074600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15596e+03 1.19207e+04 1.16077e+01 5.75611e+01 -8.89196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45210e+04 -1.51066e+04 -1.23401e+05 3.10817e+04 -9.23197e+04 Temperature Pressure (bar) Constr. rmsd 3.04417e+02 -6.07484e+01 2.01750e-04 DD step 203734999 load imb.: force 20.8% Step Time Lambda 203735000 4074700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25682e+03 1.19190e+04 8.50850e+00 6.15614e+01 -8.89758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37456e+04 -1.51845e+04 -1.22660e+05 3.07771e+04 -9.18829e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 -6.38718e+00 2.03427e-04 DD step 203739999 load imb.: force 19.1% Step Time Lambda 203740000 4074800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98577e+03 1.18065e+04 1.51976e+01 6.76671e+01 -8.91330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39504e+04 -1.50286e+04 -1.23237e+05 3.10231e+04 -9.22138e+04 Temperature Pressure (bar) Constr. rmsd 3.03843e+02 -1.82596e+01 1.95989e-04 DD step 203744999 load imb.: force 25.3% Step Time Lambda 203745000 4074900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79005e+03 1.19223e+04 1.67045e+01 7.29930e+01 -8.89844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38967e+04 -1.49846e+04 -1.23064e+05 3.05138e+04 -9.25499e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -2.58426e+01 1.97449e-04 DD step 203749999 load imb.: force 21.6% Step Time Lambda 203750000 4075000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16398e+03 1.18998e+04 1.91254e+01 5.46585e+01 -8.95791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40697e+04 -1.50701e+04 -1.23581e+05 3.07070e+04 -9.28744e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 4.38908e+01 1.96123e-04 DD step 203754999 load imb.: force 20.2% Step Time Lambda 203755000 4075100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94935e+03 1.18992e+04 2.10419e+01 4.13926e+01 -8.90105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38034e+04 -1.50578e+04 -1.22961e+05 3.04708e+04 -9.24899e+04 Temperature Pressure (bar) Constr. rmsd 2.98435e+02 2.00894e+01 1.97546e-04 DD step 203759999 load imb.: force 20.9% Step Time Lambda 203760000 4075200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12754e+03 1.19805e+04 2.64735e+01 6.04887e+01 -8.95860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35086e+04 -1.50833e+04 -1.22983e+05 3.07402e+04 -9.22427e+04 Temperature Pressure (bar) Constr. rmsd 3.01073e+02 1.20630e+01 2.07463e-04 DD step 203764999 load imb.: force 23.8% Step Time Lambda 203765000 4075300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10135e+03 1.17219e+04 1.57863e+01 6.17918e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40184e+04 -1.50076e+04 -1.23436e+05 3.05135e+04 -9.29220e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 1.52742e+02 1.99293e-04 DD step 203769999 load imb.: force 22.0% Step Time Lambda 203770000 4075400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16715e+03 1.20339e+04 1.95125e+01 5.91764e+01 -8.90348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43583e+04 -1.52113e+04 -1.23325e+05 3.05662e+04 -9.27586e+04 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 -4.64831e+01 2.03399e-04 DD step 203774999 load imb.: force 23.1% Step Time Lambda 203775000 4075500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86721e+03 1.19905e+04 2.13256e+01 6.06130e+01 -8.89363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40261e+04 -1.51809e+04 -1.23204e+05 3.01175e+04 -9.30862e+04 Temperature Pressure (bar) Constr. rmsd 2.94974e+02 -2.67996e+01 1.97893e-04 DD step 203779999 load imb.: force 18.4% Step Time Lambda 203780000 4075600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12300e+03 1.18244e+04 1.34994e+01 5.04462e+01 -8.94598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40286e+04 -1.49704e+04 -1.23448e+05 3.10739e+04 -9.23736e+04 Temperature Pressure (bar) Constr. rmsd 3.04341e+02 1.01366e+01 1.94715e-04 DD step 203784999 load imb.: force 22.1% Step Time Lambda 203785000 4075700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98723e+03 1.18459e+04 2.43397e+01 5.30494e+01 -8.91286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39384e+04 -1.50583e+04 -1.23215e+05 3.07739e+04 -9.24409e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 2.76043e+01 1.97227e-04 DD step 203789999 load imb.: force 22.5% Step Time Lambda 203790000 4075800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91322e+03 1.18013e+04 1.43820e+01 6.45481e+01 -8.92502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39662e+04 -1.50539e+04 -1.23477e+05 3.03445e+04 -9.31324e+04 Temperature Pressure (bar) Constr. rmsd 2.97198e+02 8.61257e-02 1.92946e-04 DD step 203794999 load imb.: force 20.2% Step Time Lambda 203795000 4075900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91856e+03 1.18694e+04 1.35504e+01 4.00830e+01 -8.92105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44572e+04 -1.49938e+04 -1.23820e+05 3.07704e+04 -9.30496e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 1.08410e+02 2.04649e-04 DD step 203799999 load imb.: force 23.1% Step Time Lambda 203800000 4076000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88365e+03 1.18113e+04 1.95739e+01 7.16319e+01 -8.97642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36986e+04 -1.49191e+04 -1.23596e+05 3.07370e+04 -9.28588e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 -9.63341e+01 1.92290e-04 DD step 203804999 load imb.: force 22.4% Step Time Lambda 203805000 4076100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84334e+03 1.16870e+04 1.81730e+01 6.18846e+01 -8.93128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33546e+04 -1.47665e+04 -1.22824e+05 3.06509e+04 -9.21726e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 -4.47818e+01 1.89989e-04 DD step 203809999 load imb.: force 23.1% Step Time Lambda 203810000 4076200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07465e+03 1.17796e+04 1.61096e+01 4.56264e+01 -8.94581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32688e+04 -1.50190e+04 -1.22830e+05 3.08699e+04 -9.19601e+04 Temperature Pressure (bar) Constr. rmsd 3.02343e+02 1.69506e+01 2.09853e-04 DD step 203814999 load imb.: force 22.0% Step Time Lambda 203815000 4076300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05381e+03 1.17635e+04 9.01823e+00 5.45888e+01 -8.93935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44455e+04 -1.49337e+04 -1.23892e+05 3.07373e+04 -9.31544e+04 Temperature Pressure (bar) Constr. rmsd 3.01044e+02 -4.22157e+00 1.94305e-04 DD step 203819999 load imb.: force 20.6% Step Time Lambda 203820000 4076400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00479e+03 1.20073e+04 1.58025e+01 6.52096e+01 -8.90537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.50025e+04 -1.23128e+05 3.07554e+04 -9.23730e+04 Temperature Pressure (bar) Constr. rmsd 3.01222e+02 -2.36511e+00 1.90888e-04 DD step 203824999 load imb.: force 21.9% Step Time Lambda 203825000 4076500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00709e+03 1.19283e+04 3.01059e+01 5.78404e+01 -8.94911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40122e+04 -1.50729e+04 -1.23553e+05 3.09116e+04 -9.26413e+04 Temperature Pressure (bar) Constr. rmsd 3.02752e+02 -2.18889e+01 1.99246e-04 DD step 203829999 load imb.: force 21.5% Step Time Lambda 203830000 4076600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07954e+03 1.18234e+04 2.48572e+01 7.42019e+01 -8.95646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41588e+04 -1.51053e+04 -1.23827e+05 3.09428e+04 -9.28840e+04 Temperature Pressure (bar) Constr. rmsd 3.03057e+02 -6.90907e+00 1.87358e-04 DD step 203834999 load imb.: force 22.7% Step Time Lambda 203835000 4076700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01419e+03 1.17362e+04 2.78978e+01 6.18849e+01 -8.88797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38263e+04 -1.50158e+04 -1.22882e+05 3.11550e+04 -9.17266e+04 Temperature Pressure (bar) Constr. rmsd 3.05136e+02 -1.91266e+01 2.05333e-04 DD step 203839999 load imb.: force 20.8% Step Time Lambda 203840000 4076800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87406e+03 1.19921e+04 1.67061e+01 8.10059e+01 -8.88845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43668e+04 -1.50792e+04 -1.23367e+05 3.06343e+04 -9.27323e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 4.07475e+01 1.94965e-04 DD step 203844999 load imb.: force 20.6% Step Time Lambda 203845000 4076900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06065e+03 1.19081e+04 6.79886e+00 4.75507e+01 -8.85824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43890e+04 -1.51504e+04 -1.23099e+05 3.07866e+04 -9.23120e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 2.10865e+01 1.97155e-04 DD step 203849999 load imb.: force 22.3% Step Time Lambda 203850000 4077000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16245e+03 1.18161e+04 8.83633e+00 4.25465e+01 -8.89859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41835e+04 -1.50070e+04 -1.23146e+05 3.09824e+04 -9.21640e+04 Temperature Pressure (bar) Constr. rmsd 3.03445e+02 4.28408e+01 2.00238e-04 DD step 203854999 load imb.: force 23.0% Step Time Lambda 203855000 4077100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07444e+03 1.18007e+04 1.99608e+01 5.02785e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28457e+04 -1.48640e+04 -1.22126e+05 3.10095e+04 -9.11169e+04 Temperature Pressure (bar) Constr. rmsd 3.03711e+02 -5.39406e+00 1.92022e-04 DD step 203859999 load imb.: force 20.1% Step Time Lambda 203860000 4077200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04876e+03 1.20005e+04 1.61809e+01 6.79485e+01 -8.90022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41288e+04 -1.52420e+04 -1.23240e+05 3.07852e+04 -9.24544e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 6.62992e+01 2.03188e-04 DD step 203864999 load imb.: force 24.9% Step Time Lambda 203865000 4077300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22017e+03 1.20695e+04 9.84638e+00 5.01467e+01 -8.90291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49301e+04 -1.52832e+04 -1.23893e+05 3.03174e+04 -9.35754e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 -5.48380e+01 1.99951e-04 DD step 203869999 load imb.: force 21.5% Step Time Lambda 203870000 4077400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10037e+03 1.16786e+04 1.38410e+01 5.16304e+01 -8.88411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42241e+04 -1.48798e+04 -1.23101e+05 3.07748e+04 -9.23259e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 3.44668e+01 1.94763e-04 DD step 203874999 load imb.: force 21.4% Step Time Lambda 203875000 4077500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31526e+03 1.18843e+04 4.50467e+00 5.83398e+01 -8.96481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39042e+04 -1.50532e+04 -1.23343e+05 3.06889e+04 -9.26542e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 -7.08229e+01 1.97302e-04 DD step 203879999 load imb.: force 21.5% Step Time Lambda 203880000 4077600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93829e+03 1.18578e+04 1.12416e+01 3.88067e+01 -8.98317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37559e+04 -1.48802e+04 -1.23622e+05 3.03132e+04 -9.33084e+04 Temperature Pressure (bar) Constr. rmsd 2.96891e+02 -5.01959e+01 1.97484e-04 DD step 203884999 load imb.: force 20.6% Step Time Lambda 203885000 4077700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11701e+03 1.19222e+04 8.39410e+00 5.41293e+01 -8.87939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41433e+04 -1.51477e+04 -1.22983e+05 3.04697e+04 -9.25134e+04 Temperature Pressure (bar) Constr. rmsd 2.98424e+02 -6.54676e+01 1.90117e-04 DD step 203889999 load imb.: force 20.5% Step Time Lambda 203890000 4077800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87989e+03 1.19732e+04 1.68422e+01 6.56984e+01 -8.90600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35609e+04 -1.50338e+04 -1.22719e+05 3.04255e+04 -9.22935e+04 Temperature Pressure (bar) Constr. rmsd 2.97991e+02 -6.67656e+01 1.91102e-04 DD step 203894999 load imb.: force 21.6% Step Time Lambda 203895000 4077900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13326e+03 1.21079e+04 2.46300e+01 6.95296e+01 -8.92111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45023e+04 -1.51091e+04 -1.23487e+05 3.06846e+04 -9.28027e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 8.66622e-01 1.93416e-04 DD step 203899999 load imb.: force 22.1% Step Time Lambda 203900000 4078000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07881e+03 1.20653e+04 1.29180e+01 8.33873e+01 -8.95967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45089e+04 -1.51025e+04 -1.23968e+05 3.05390e+04 -9.34287e+04 Temperature Pressure (bar) Constr. rmsd 2.99102e+02 -5.08188e+01 1.94789e-04 DD step 203904999 load imb.: force 20.9% Step Time Lambda 203905000 4078100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96778e+03 1.20943e+04 1.10925e+01 6.08860e+01 -8.96371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39271e+04 -1.51339e+04 -1.23564e+05 3.06990e+04 -9.28650e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 -4.02093e+01 2.07345e-04 DD step 203909999 load imb.: force 20.1% Step Time Lambda 203910000 4078200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98913e+03 1.16991e+04 1.31798e+01 4.06455e+01 -8.90988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37558e+04 -1.50133e+04 -1.23126e+05 3.00441e+04 -9.30819e+04 Temperature Pressure (bar) Constr. rmsd 2.94255e+02 -8.37237e+01 1.78861e-04 DD step 203914999 load imb.: force 24.0% Step Time Lambda 203915000 4078300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09457e+03 1.16512e+04 1.43625e+01 5.25567e+01 -8.94489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38887e+04 -1.50930e+04 -1.23618e+05 3.04913e+04 -9.31267e+04 Temperature Pressure (bar) Constr. rmsd 2.98635e+02 -1.93817e+01 1.88346e-04 DD step 203919999 load imb.: force 23.0% Step Time Lambda 203920000 4078400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08113e+03 1.19315e+04 8.93331e+00 4.38533e+01 -8.95668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39087e+04 -1.49970e+04 -1.23407e+05 3.10893e+04 -9.23179e+04 Temperature Pressure (bar) Constr. rmsd 3.04492e+02 -2.11266e+01 1.81541e-04 DD step 203924999 load imb.: force 18.6% Step Time Lambda 203925000 4078500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04706e+03 1.18617e+04 1.01703e+01 4.95608e+01 -8.98583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44035e+04 -1.50310e+04 -1.24324e+05 3.04736e+04 -9.38508e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 -2.08837e+01 2.01059e-04 DD step 203929999 load imb.: force 21.6% Step Time Lambda 203930000 4078600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22614e+03 1.19348e+04 1.79699e+01 5.59009e+01 -8.93443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43300e+04 -1.51192e+04 -1.23559e+05 3.06421e+04 -9.29165e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 -2.42936e+01 1.95490e-04 DD step 203934999 load imb.: force 22.5% Step Time Lambda 203935000 4078700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09664e+03 1.19685e+04 1.25484e+01 5.14205e+01 -8.90982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37625e+04 -1.49136e+04 -1.22645e+05 3.07540e+04 -9.18911e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 3.79531e+01 2.00363e-04 DD step 203939999 load imb.: force 19.8% Step Time Lambda 203940000 4078800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95783e+03 1.17543e+04 2.21838e+01 8.16606e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33138e+04 -1.49006e+04 -1.22610e+05 3.06033e+04 -9.20071e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 1.48590e+01 1.98105e-04 DD step 203944999 load imb.: force 22.0% Step Time Lambda 203945000 4078900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33885e+03 1.18652e+04 1.92862e+01 4.91536e+01 -8.99179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37969e+04 -1.49584e+04 -1.23401e+05 3.10742e+04 -9.23265e+04 Temperature Pressure (bar) Constr. rmsd 3.04344e+02 5.57225e+01 2.01466e-04 DD step 203949999 load imb.: force 21.9% Step Time Lambda 203950000 4079000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33478e+03 1.19017e+04 1.51479e+01 8.17192e+01 -8.95729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42572e+04 -1.50967e+04 -1.23594e+05 3.05300e+04 -9.30636e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 7.25131e+00 1.96929e-04 DD step 203954999 load imb.: force 21.1% Step Time Lambda 203955000 4079100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.18103e+04 1.91561e+01 4.60796e+01 -8.99778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38677e+04 -1.50236e+04 -1.23945e+05 3.06147e+04 -9.33299e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 -2.80049e+01 1.95554e-04 DD step 203959999 load imb.: force 19.7% Step Time Lambda 203960000 4079200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03198e+03 1.19963e+04 2.63909e+01 6.56396e+01 -8.88888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40595e+04 -1.50374e+04 -1.22865e+05 3.03998e+04 -9.24657e+04 Temperature Pressure (bar) Constr. rmsd 2.97739e+02 -3.08786e+00 1.99632e-04 DD step 203964999 load imb.: force 22.5% Step Time Lambda 203965000 4079300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98711e+03 1.18397e+04 1.60188e+01 4.57908e+01 -8.97538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36210e+04 -1.49210e+04 -1.23407e+05 3.06510e+04 -9.27561e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 2.77659e+01 1.93372e-04 DD step 203969999 load imb.: force 24.1% Step Time Lambda 203970000 4079400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00025e+03 1.18380e+04 1.83131e+01 5.41556e+01 -8.84328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43021e+04 -1.50409e+04 -1.22865e+05 3.05378e+04 -9.23273e+04 Temperature Pressure (bar) Constr. rmsd 2.99091e+02 2.54770e+01 1.94498e-04 DD step 203974999 load imb.: force 20.8% Step Time Lambda 203975000 4079500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01749e+03 1.20029e+04 7.74017e+00 6.97555e+01 -8.93317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42865e+04 -1.49961e+04 -1.23516e+05 3.03302e+04 -9.31862e+04 Temperature Pressure (bar) Constr. rmsd 2.97057e+02 -6.03237e+01 1.92416e-04 DD step 203979999 load imb.: force 22.7% Step Time Lambda 203980000 4079600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96939e+03 1.16835e+04 1.77997e+01 6.24367e+01 -8.95395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42415e+04 -1.49314e+04 -1.23979e+05 3.06154e+04 -9.33640e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 4.46290e+01 2.03933e-04 DD step 203984999 load imb.: force 21.4% Step Time Lambda 203985000 4079700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76962e+03 1.19198e+04 1.65227e+01 4.35005e+01 -8.92351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48853e+04 -1.49796e+04 -1.24351e+05 3.07895e+04 -9.35611e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 2.10527e+01 1.97107e-04 Writing checkpoint, step 203988680 at Wed Apr 8 09:37:38 2015 DD step 203989999 load imb.: force 22.2% Step Time Lambda 203990000 4079800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13010e+03 1.17681e+04 1.60576e+01 7.40979e+01 -8.96912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38757e+04 -1.50400e+04 -1.23619e+05 3.07339e+04 -9.28847e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 -2.30973e+01 2.02245e-04 DD step 203994999 load imb.: force 21.2% Step Time Lambda 203995000 4079900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07514e+03 1.19059e+04 1.68815e+01 8.32067e+01 -8.95227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36561e+04 -1.50625e+04 -1.23160e+05 3.03849e+04 -9.27752e+04 Temperature Pressure (bar) Constr. rmsd 2.97593e+02 -3.32198e+00 1.97882e-04 DD step 203999999 load imb.: force 24.0% Step Time Lambda 204000000 4080000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93330e+03 1.18770e+04 1.72850e+01 5.38676e+01 -8.93473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34685e+04 -1.49736e+04 -1.22908e+05 3.05008e+04 -9.24071e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 -6.93977e+01 2.10896e-04 DD step 204004999 load imb.: force 23.4% Step Time Lambda 204005000 4080100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03104e+03 1.18567e+04 2.30053e+01 5.95938e+01 -8.99652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39234e+04 -1.50222e+04 -1.23940e+05 3.04864e+04 -9.34540e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 1.15819e+01 1.93422e-04 DD step 204009999 load imb.: force 20.6% Step Time Lambda 204010000 4080200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16800e+03 1.15432e+04 1.66354e+01 5.57751e+01 -8.90442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34698e+04 -1.48683e+04 -1.22599e+05 3.07055e+04 -9.18931e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 -4.84440e-01 1.99317e-04 DD step 204014999 load imb.: force 20.3% Step Time Lambda 204015000 4080300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00357e+03 1.19539e+04 8.53939e+00 6.33412e+01 -8.93497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36356e+04 -1.51079e+04 -1.23064e+05 3.03364e+04 -9.27274e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 -9.71441e+01 1.98949e-04 DD step 204019999 load imb.: force 21.6% Step Time Lambda 204020000 4080400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02364e+03 1.21430e+04 1.32325e+01 6.21598e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40654e+04 -1.50707e+04 -1.23134e+05 3.05015e+04 -9.26326e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 3.63957e+01 2.05733e-04 DD step 204024999 load imb.: force 23.9% Step Time Lambda 204025000 4080500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91832e+03 1.19093e+04 2.29998e+01 6.45227e+01 -8.91020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40891e+04 -1.49364e+04 -1.23212e+05 3.08207e+04 -9.23916e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 2.72808e+01 2.00398e-04 DD step 204029999 load imb.: force 19.4% Step Time Lambda 204030000 4080600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01995e+03 1.18988e+04 1.37140e+01 4.29707e+01 -8.93037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.51079e+04 -1.23357e+05 3.04008e+04 -9.29564e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -8.38252e+01 1.94564e-04 DD step 204034999 load imb.: force 23.8% Step Time Lambda 204035000 4080700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00953e+03 1.18420e+04 2.04475e+01 5.75601e+01 -8.90472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42588e+04 -1.50598e+04 -1.23436e+05 3.03843e+04 -9.30519e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 8.21795e+01 1.96355e-04 DD step 204039999 load imb.: force 21.0% Step Time Lambda 204040000 4080800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07085e+03 1.17029e+04 2.14747e+01 5.23975e+01 -8.93521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29279e+04 -1.48174e+04 -1.22250e+05 3.09910e+04 -9.12588e+04 Temperature Pressure (bar) Constr. rmsd 3.03529e+02 -3.10312e+01 1.91197e-04 DD step 204044999 load imb.: force 24.0% Step Time Lambda 204045000 4080900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95328e+03 1.20107e+04 1.67286e+01 4.44199e+01 -8.92752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39861e+04 -1.50852e+04 -1.23321e+05 3.08809e+04 -9.24405e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 3.13160e+01 2.07411e-04 DD step 204049999 load imb.: force 25.7% Step Time Lambda 204050000 4081000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06686e+03 1.17968e+04 1.00536e+01 4.84187e+01 -8.91611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42508e+04 -1.48913e+04 -1.23381e+05 3.03913e+04 -9.29897e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 8.12076e+01 1.94118e-04 DD step 204054999 load imb.: force 22.6% Step Time Lambda 204055000 4081100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04688e+03 1.18237e+04 1.09219e+01 5.73613e+01 -8.91793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37784e+04 -1.48861e+04 -1.22905e+05 3.07420e+04 -9.21629e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 -1.02225e+01 1.84189e-04 DD step 204059999 load imb.: force 20.9% Step Time Lambda 204060000 4081200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94987e+03 1.20023e+04 1.14584e+01 2.65961e+01 -8.93103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.50876e+04 -1.23664e+05 3.11548e+04 -9.25091e+04 Temperature Pressure (bar) Constr. rmsd 3.05133e+02 5.88091e+01 1.99449e-04 DD step 204064999 load imb.: force 21.9% Step Time Lambda 204065000 4081300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05370e+03 1.18345e+04 2.00059e+01 5.35194e+01 -8.94104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.49931e+04 -1.23733e+05 3.08069e+04 -9.29261e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 2.67403e+01 1.93824e-04 DD step 204069999 load imb.: force 22.1% Step Time Lambda 204070000 4081400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31012e+03 1.18127e+04 2.45151e+01 7.11211e+01 -8.91552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37615e+04 -1.50583e+04 -1.22757e+05 3.06198e+04 -9.21367e+04 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 -1.43974e+02 2.01343e-04 DD step 204074999 load imb.: force 22.4% Step Time Lambda 204075000 4081500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02473e+03 1.19421e+04 1.53114e+01 5.54529e+01 -8.90363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41135e+04 -1.50975e+04 -1.23210e+05 3.04840e+04 -9.27257e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 7.49784e+00 1.86775e-04 DD step 204079999 load imb.: force 20.5% Step Time Lambda 204080000 4081600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99153e+03 1.20761e+04 1.21177e+01 4.85236e+01 -8.94724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41537e+04 -1.50916e+04 -1.23589e+05 3.05687e+04 -9.30207e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -1.37369e+01 2.03951e-04 DD step 204084999 load imb.: force 23.1% Step Time Lambda 204085000 4081700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05645e+03 1.20224e+04 2.33077e+01 5.39117e+01 -8.92241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36182e+04 -1.49378e+04 -1.22624e+05 3.08844e+04 -9.17397e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 -8.00542e+01 1.93899e-04 DD step 204089999 load imb.: force 21.4% Step Time Lambda 204090000 4081800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96223e+03 1.17122e+04 1.15924e+01 4.58767e+01 -8.94232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39722e+04 -1.48250e+04 -1.23489e+05 3.05215e+04 -9.29670e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 5.60247e+01 1.95998e-04 DD step 204094999 load imb.: force 22.6% Step Time Lambda 204095000 4081900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04783e+03 1.19781e+04 1.73432e+01 6.03161e+01 -8.94557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37730e+04 -1.51516e+04 -1.23277e+05 3.08461e+04 -9.24307e+04 Temperature Pressure (bar) Constr. rmsd 3.02110e+02 -4.83291e+01 1.99684e-04 DD step 204099999 load imb.: force 20.3% Step Time Lambda 204100000 4082000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99686e+03 1.20632e+04 1.25413e+01 5.75309e+01 -8.95280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42547e+04 -1.49675e+04 -1.23620e+05 3.03599e+04 -9.32601e+04 Temperature Pressure (bar) Constr. rmsd 2.97348e+02 8.45646e+00 1.97897e-04 DD step 204104999 load imb.: force 23.4% Step Time Lambda 204105000 4082100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04421e+03 1.21468e+04 9.37554e+00 5.57075e+01 -8.95206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42771e+04 -1.50364e+04 -1.23578e+05 3.03693e+04 -9.32087e+04 Temperature Pressure (bar) Constr. rmsd 2.97440e+02 6.87465e+01 1.91180e-04 DD step 204109999 load imb.: force 21.4% Step Time Lambda 204110000 4082200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15313e+03 1.19849e+04 1.78601e+01 6.64215e+01 -8.88471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45651e+04 -1.52874e+04 -1.23477e+05 3.05274e+04 -9.29500e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 9.10778e+00 2.11533e-04 DD step 204114999 load imb.: force 21.6% Step Time Lambda 204115000 4082300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19410e+03 1.19393e+04 8.60652e+00 6.48467e+01 -8.93059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34275e+04 -1.51310e+04 -1.22658e+05 3.01962e+04 -9.24613e+04 Temperature Pressure (bar) Constr. rmsd 2.95745e+02 -4.78720e+01 1.92990e-04 DD step 204119999 load imb.: force 21.7% Step Time Lambda 204120000 4082400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95019e+03 1.19105e+04 1.49267e+01 5.08602e+01 -8.87388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45629e+04 -1.50037e+04 -1.23379e+05 3.08085e+04 -9.25704e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 5.86893e+01 2.01496e-04 DD step 204124999 load imb.: force 21.3% Step Time Lambda 204125000 4082500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15291e+03 1.21079e+04 7.48556e+00 5.25915e+01 -8.92751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41863e+04 -1.49818e+04 -1.23122e+05 3.10363e+04 -9.20860e+04 Temperature Pressure (bar) Constr. rmsd 3.03973e+02 -1.52053e+01 2.09067e-04 DD step 204129999 load imb.: force 19.7% Step Time Lambda 204130000 4082600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02608e+03 1.19563e+04 1.34044e+01 8.18232e+01 -8.98644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37354e+04 -1.49746e+04 -1.23497e+05 3.06351e+04 -9.28616e+04 Temperature Pressure (bar) Constr. rmsd 3.00044e+02 1.58555e+01 2.01030e-04 DD step 204134999 load imb.: force 23.2% Step Time Lambda 204135000 4082700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80547e+03 1.20441e+04 1.29904e+01 3.43824e+01 -8.88662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37532e+04 -1.49915e+04 -1.22714e+05 3.02774e+04 -9.24365e+04 Temperature Pressure (bar) Constr. rmsd 2.96541e+02 2.68434e+01 2.03125e-04 DD step 204139999 load imb.: force 19.5% Step Time Lambda 204140000 4082800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11270e+03 1.18886e+04 1.52642e+01 6.15599e+01 -8.92664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39279e+04 -1.50238e+04 -1.23140e+05 3.08128e+04 -9.23273e+04 Temperature Pressure (bar) Constr. rmsd 3.01784e+02 -8.15907e+00 1.94910e-04 DD step 204144999 load imb.: force 25.1% Step Time Lambda 204145000 4082900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99356e+03 1.20850e+04 1.48411e+01 4.68015e+01 -8.92078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43371e+04 -1.50944e+04 -1.23499e+05 3.07206e+04 -9.27784e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 1.64657e+01 2.00384e-04 DD step 204149999 load imb.: force 24.1% Step Time Lambda 204150000 4083000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09053e+03 1.18627e+04 9.60542e+00 5.47577e+01 -8.96268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38955e+04 -1.48943e+04 -1.23399e+05 3.00902e+04 -9.33088e+04 Temperature Pressure (bar) Constr. rmsd 2.94707e+02 3.23220e+01 1.92424e-04 DD step 204154999 load imb.: force 20.3% Step Time Lambda 204155000 4083100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95849e+03 1.20450e+04 1.64988e+01 4.91844e+01 -8.88978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48330e+04 -1.49384e+04 -1.23600e+05 3.09978e+04 -9.26021e+04 Temperature Pressure (bar) Constr. rmsd 3.03596e+02 -3.83181e+00 2.08638e-04 DD step 204159999 load imb.: force 24.1% Step Time Lambda 204160000 4083200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93425e+03 1.16684e+04 2.04239e+01 4.40031e+01 -8.96129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36481e+04 -1.47289e+04 -1.23323e+05 3.04292e+04 -9.28937e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 1.00825e+01 1.94052e-04 DD step 204164999 load imb.: force 19.0% Step Time Lambda 204165000 4083300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23010e+03 1.17991e+04 1.69285e+01 6.32717e+01 -8.95588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.50149e+04 -1.23413e+05 3.05898e+04 -9.28233e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 -6.79143e+00 1.97988e-04 DD step 204169999 load imb.: force 20.5% Step Time Lambda 204170000 4083400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01937e+03 1.18714e+04 3.89974e+01 5.27047e+01 -8.95741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36591e+04 -1.50370e+04 -1.23288e+05 3.06281e+04 -9.26596e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 2.22147e+01 1.95694e-04 DD step 204174999 load imb.: force 21.2% Step Time Lambda 204175000 4083500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88343e+03 1.17383e+04 1.58705e+01 4.27452e+01 -8.93387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35886e+04 -1.48253e+04 -1.23072e+05 3.09043e+04 -9.21680e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 -1.00687e+02 1.94618e-04 DD step 204179999 load imb.: force 22.3% Step Time Lambda 204180000 4083600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08952e+03 1.17987e+04 7.83242e+00 5.02070e+01 -8.96454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36497e+04 -1.50685e+04 -1.23417e+05 3.10888e+04 -9.23284e+04 Temperature Pressure (bar) Constr. rmsd 3.04487e+02 6.58078e+01 1.95512e-04 DD step 204184999 load imb.: force 22.1% Step Time Lambda 204185000 4083700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08782e+03 1.18784e+04 2.76496e+01 8.23540e+01 -8.95786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38563e+04 -1.51139e+04 -1.23473e+05 3.05615e+04 -9.29111e+04 Temperature Pressure (bar) Constr. rmsd 2.99322e+02 4.61426e+01 1.97647e-04 DD step 204189999 load imb.: force 20.6% Step Time Lambda 204190000 4083800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17952e+03 1.18279e+04 2.33024e+01 5.96107e+01 -8.90888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39743e+04 -1.51079e+04 -1.23081e+05 3.01639e+04 -9.29167e+04 Temperature Pressure (bar) Constr. rmsd 2.95429e+02 3.34295e+01 2.00489e-04 DD step 204194999 load imb.: force 22.8% Step Time Lambda 204195000 4083900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00546e+03 1.20377e+04 2.51700e+01 7.23891e+01 -8.97703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45233e+04 -1.51255e+04 -1.24278e+05 3.07774e+04 -9.35009e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 -5.78273e+01 2.02787e-04 DD step 204199999 load imb.: force 24.1% Step Time Lambda 204200000 4084000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94447e+03 1.18746e+04 1.02741e+01 4.40667e+01 -8.90278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38633e+04 -1.50410e+04 -1.23059e+05 3.06968e+04 -9.23619e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 1.15060e+00 1.86508e-04 DD step 204204999 load imb.: force 17.9% Step Time Lambda 204205000 4084100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97913e+03 1.18141e+04 1.89775e+01 5.27517e+01 -8.94781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36600e+04 -1.49232e+04 -1.23196e+05 3.05068e+04 -9.26895e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 1.28324e+01 1.96643e-04 DD step 204209999 load imb.: force 20.4% Step Time Lambda 204210000 4084200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09872e+03 1.18746e+04 2.22743e+01 6.08109e+01 -8.97478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35029e+04 -1.50373e+04 -1.23232e+05 3.06086e+04 -9.26230e+04 Temperature Pressure (bar) Constr. rmsd 2.99784e+02 -8.68865e+01 1.96945e-04 DD step 204214999 load imb.: force 22.2% Step Time Lambda 204215000 4084300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08826e+03 1.18197e+04 1.33620e+01 6.05569e+01 -8.90694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39480e+04 -1.49719e+04 -1.23007e+05 3.03262e+04 -9.26811e+04 Temperature Pressure (bar) Constr. rmsd 2.97018e+02 -6.29363e+01 1.88138e-04 DD step 204219999 load imb.: force 25.0% Step Time Lambda 204220000 4084400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06024e+03 1.19422e+04 2.05409e+01 6.50811e+01 -8.92638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44281e+04 -1.49963e+04 -1.23600e+05 3.07157e+04 -9.28845e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 3.77329e+01 1.99092e-04 DD step 204224999 load imb.: force 22.1% Step Time Lambda 204225000 4084500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04731e+03 1.19344e+04 2.79072e+01 4.82926e+01 -8.92838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40294e+04 -1.50459e+04 -1.23301e+05 3.05881e+04 -9.27130e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -4.61396e+01 2.07746e-04 DD step 204229999 load imb.: force 21.6% Step Time Lambda 204230000 4084600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95680e+03 1.19083e+04 1.58988e+01 4.48294e+01 -8.95352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46285e+04 -1.50136e+04 -1.24252e+05 3.08834e+04 -9.33681e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 4.46860e+01 1.95808e-04 DD step 204234999 load imb.: force 21.3% Step Time Lambda 204235000 4084700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05562e+03 1.20344e+04 2.07438e+01 5.48158e+01 -8.90304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43045e+04 -1.51192e+04 -1.23289e+05 3.00576e+04 -9.32309e+04 Temperature Pressure (bar) Constr. rmsd 2.94387e+02 6.05310e+01 1.87314e-04 DD step 204239999 load imb.: force 20.9% Step Time Lambda 204240000 4084800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03521e+03 1.19720e+04 2.61202e+01 4.76128e+01 -9.00177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34755e+04 -1.50368e+04 -1.23449e+05 3.04235e+04 -9.30255e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 -7.61083e+01 1.91203e-04 DD step 204244999 load imb.: force 23.5% Step Time Lambda 204245000 4084900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06035e+03 1.17959e+04 2.34345e+01 6.59076e+01 -8.89325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38980e+04 -1.49811e+04 -1.22866e+05 3.08241e+04 -9.20419e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 3.91065e+01 2.04632e-04 DD step 204249999 load imb.: force 22.9% Step Time Lambda 204250000 4085000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07315e+03 1.18040e+04 1.88206e+01 5.18765e+01 -8.91642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35574e+04 -1.49640e+04 -1.22738e+05 3.09678e+04 -9.17700e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 -9.63498e+01 1.99208e-04 DD step 204254999 load imb.: force 22.5% Step Time Lambda 204255000 4085100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98520e+03 1.19494e+04 1.17966e+01 5.40790e+01 -8.88597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42750e+04 -1.49873e+04 -1.23121e+05 3.04330e+04 -9.26884e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 -2.35234e+00 1.92931e-04 DD step 204259999 load imb.: force 20.6% Step Time Lambda 204260000 4085200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96072e+03 1.18610e+04 1.69435e+01 4.13613e+01 -8.93864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35726e+04 -1.49956e+04 -1.23075e+05 3.06102e+04 -9.24644e+04 Temperature Pressure (bar) Constr. rmsd 2.99800e+02 3.59726e+01 1.89455e-04 DD step 204264999 load imb.: force 23.2% Step Time Lambda 204265000 4085300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10132e+03 1.20362e+04 2.39741e+01 6.35599e+01 -8.90808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40501e+04 -1.51439e+04 -1.23050e+05 3.05786e+04 -9.24711e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 -5.36778e+01 2.04316e-04 DD step 204269999 load imb.: force 22.1% Step Time Lambda 204270000 4085400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11921e+03 1.21434e+04 1.51060e+01 5.35898e+01 -8.93673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45535e+04 -1.51640e+04 -1.23754e+05 3.03712e+04 -9.33823e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 -4.80422e+01 1.85256e-04 DD step 204274999 load imb.: force 24.8% Step Time Lambda 204275000 4085500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99126e+03 1.17198e+04 3.17539e+01 7.74919e+01 -8.95916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33613e+04 -1.48723e+04 -1.23005e+05 3.10273e+04 -9.19776e+04 Temperature Pressure (bar) Constr. rmsd 3.03884e+02 -4.97005e+00 1.98592e-04 DD step 204279999 load imb.: force 20.8% Step Time Lambda 204280000 4085600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07519e+03 1.19107e+04 2.76247e+01 5.06604e+01 -8.92814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42509e+04 -1.51258e+04 -1.23594e+05 3.05430e+04 -9.30509e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 3.34878e+01 2.05381e-04 DD step 204284999 load imb.: force 23.7% Step Time Lambda 204285000 4085700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14750e+03 1.20921e+04 6.31490e+00 5.57352e+01 -8.95123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40458e+04 -1.51860e+04 -1.23442e+05 3.06011e+04 -9.28414e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 3.15246e+01 1.97513e-04 DD step 204289999 load imb.: force 19.4% Step Time Lambda 204290000 4085800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90197e+03 1.18289e+04 4.87162e+00 8.44814e+01 -8.90254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38023e+04 -1.50256e+04 -1.23033e+05 3.06555e+04 -9.23777e+04 Temperature Pressure (bar) Constr. rmsd 3.00243e+02 9.12047e+00 1.96835e-04 DD step 204294999 load imb.: force 23.3% Step Time Lambda 204295000 4085900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96684e+03 1.20725e+04 2.25690e+01 4.76307e+01 -8.93786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44111e+04 -1.51974e+04 -1.23878e+05 3.07988e+04 -9.30788e+04 Temperature Pressure (bar) Constr. rmsd 3.01647e+02 -4.11961e+01 1.96955e-04 DD step 204299999 load imb.: force 23.6% Step Time Lambda 204300000 4086000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16987e+03 1.19013e+04 2.09870e+01 6.31809e+01 -8.96487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42078e+04 -1.50455e+04 -1.23747e+05 3.08526e+04 -9.28941e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 7.77615e+01 1.94259e-04 DD step 204304999 load imb.: force 20.2% Step Time Lambda 204305000 4086100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21184e+03 1.18862e+04 2.39214e+01 2.80011e+01 -8.91562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.50501e+04 -1.23002e+05 3.07075e+04 -9.22946e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 -5.15675e+01 2.13440e-04 DD step 204309999 load imb.: force 20.8% Step Time Lambda 204310000 4086200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01822e+03 1.18942e+04 1.87112e+01 4.26451e+01 -8.87347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39764e+04 -1.49733e+04 -1.22711e+05 3.04625e+04 -9.22482e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 -4.11555e+01 1.99243e-04 DD step 204314999 load imb.: force 24.8% Step Time Lambda 204315000 4086300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85376e+03 1.17467e+04 1.52207e+01 4.01852e+01 -8.89899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39545e+04 -1.48359e+04 -1.23124e+05 3.10420e+04 -9.20824e+04 Temperature Pressure (bar) Constr. rmsd 3.04028e+02 1.20070e+02 2.00958e-04 DD step 204319999 load imb.: force 19.9% Step Time Lambda 204320000 4086400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29800e+03 1.18915e+04 1.44528e+01 6.38964e+01 -8.92483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39292e+04 -1.50946e+04 -1.23004e+05 3.02968e+04 -9.27075e+04 Temperature Pressure (bar) Constr. rmsd 2.96730e+02 3.41124e+01 2.02431e-04 DD step 204324999 load imb.: force 19.8% Step Time Lambda 204325000 4086500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08621e+03 1.17563e+04 1.78733e+01 4.98386e+01 -8.95561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34307e+04 -1.50114e+04 -1.23088e+05 3.09533e+04 -9.21347e+04 Temperature Pressure (bar) Constr. rmsd 3.03160e+02 -1.50993e+02 1.97873e-04 DD step 204329999 load imb.: force 21.7% Step Time Lambda 204330000 4086600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87231e+03 1.17650e+04 1.95111e+01 7.37823e+01 -8.90316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42592e+04 -1.49191e+04 -1.23479e+05 3.02885e+04 -9.31907e+04 Temperature Pressure (bar) Constr. rmsd 2.96649e+02 8.69096e+00 1.99294e-04 DD step 204334999 load imb.: force 23.6% Step Time Lambda 204335000 4086700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38521e+03 1.19735e+04 1.45200e+01 6.69636e+01 -8.94030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40041e+04 -1.51456e+04 -1.23112e+05 3.05960e+04 -9.25165e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 6.54820e+01 1.96552e-04 DD step 204339999 load imb.: force 23.8% Step Time Lambda 204340000 4086800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16605e+03 1.16959e+04 1.30999e+01 6.23908e+01 -8.94844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36872e+04 -1.50758e+04 -1.23310e+05 3.05428e+04 -9.27671e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 6.58859e+01 1.84165e-04 DD step 204344999 load imb.: force 19.3% Step Time Lambda 204345000 4086900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01513e+03 1.17986e+04 2.27557e+01 8.93955e+01 -8.91019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41928e+04 -1.50720e+04 -1.23441e+05 3.05951e+04 -9.28456e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 7.70540e+01 1.99182e-04 DD step 204349999 load imb.: force 25.8% Step Time Lambda 204350000 4087000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01608e+03 1.17784e+04 9.37781e+00 5.92931e+01 -8.93305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37874e+04 -1.48505e+04 -1.23105e+05 2.99973e+04 -9.31080e+04 Temperature Pressure (bar) Constr. rmsd 2.93797e+02 -2.45824e+01 1.89632e-04 DD step 204354999 load imb.: force 24.1% Step Time Lambda 204355000 4087100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26049e+03 1.20457e+04 1.51390e+01 7.50951e+01 -8.89817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40912e+04 -1.52147e+04 -1.22891e+05 3.07528e+04 -9.21383e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -1.96124e+01 1.99470e-04 DD step 204359999 load imb.: force 22.6% Step Time Lambda 204360000 4087200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03195e+03 1.19284e+04 7.27030e+00 5.44191e+01 -8.93701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42584e+04 -1.50875e+04 -1.23694e+05 3.03853e+04 -9.33087e+04 Temperature Pressure (bar) Constr. rmsd 2.97597e+02 -1.09021e+01 2.05113e-04 DD step 204364999 load imb.: force 21.0% Step Time Lambda 204365000 4087300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19073e+03 1.18027e+04 2.07956e+01 3.70085e+01 -8.89199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37591e+04 -1.51342e+04 -1.22762e+05 3.08201e+04 -9.19418e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 7.28046e+01 1.96196e-04 DD step 204369999 load imb.: force 21.4% Step Time Lambda 204370000 4087400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86113e+03 1.18584e+04 1.02460e+01 5.35673e+01 -8.91183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39870e+04 -1.49957e+04 -1.23318e+05 3.07019e+04 -9.26157e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 1.97097e+01 2.01858e-04 DD step 204374999 load imb.: force 19.8% Step Time Lambda 204375000 4087500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02070e+03 1.20674e+04 1.44372e+01 5.75201e+01 -8.89688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50790e+04 -1.51283e+04 -1.24016e+05 3.04191e+04 -9.35969e+04 Temperature Pressure (bar) Constr. rmsd 2.97928e+02 5.70264e+01 1.90637e-04 DD step 204379999 load imb.: force 20.4% Step Time Lambda 204380000 4087600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99538e+03 1.18724e+04 1.77684e+01 5.87157e+01 -8.93424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36470e+04 -1.49615e+04 -1.23007e+05 3.04559e+04 -9.25507e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 8.30861e+00 1.80481e-04 DD step 204384999 load imb.: force 23.1% Step Time Lambda 204385000 4087700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04844e+03 1.18278e+04 1.59596e+01 4.22013e+01 -8.89588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34205e+04 -1.49680e+04 -1.22413e+05 3.06932e+04 -9.17197e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 -1.10044e+01 2.06899e-04 DD step 204389999 load imb.: force 21.9% Step Time Lambda 204390000 4087800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00598e+03 1.18505e+04 1.85641e+01 5.47227e+01 -8.93970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33991e+04 -1.49520e+04 -1.22818e+05 3.06329e+04 -9.21855e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -3.83131e+01 1.98692e-04 DD step 204394999 load imb.: force 20.9% Step Time Lambda 204395000 4087900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04991e+03 1.17770e+04 1.62620e+01 6.80593e+01 -8.91256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.50534e+04 -1.23257e+05 2.99861e+04 -9.32706e+04 Temperature Pressure (bar) Constr. rmsd 2.93687e+02 2.80125e+00 1.95680e-04 DD step 204399999 load imb.: force 22.4% Step Time Lambda 204400000 4088000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92715e+03 1.17442e+04 2.28655e+01 4.11468e+01 -8.91304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38444e+04 -1.49757e+04 -1.23215e+05 3.09106e+04 -9.23046e+04 Temperature Pressure (bar) Constr. rmsd 3.02741e+02 6.51199e+01 1.98163e-04 DD step 204404999 load imb.: force 22.2% Step Time Lambda 204405000 4088100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14310e+03 1.17333e+04 3.05978e+01 8.39003e+01 -8.96550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36644e+04 -1.48945e+04 -1.23223e+05 3.07865e+04 -9.24365e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 -3.64188e+01 1.88935e-04 DD step 204409999 load imb.: force 27.2% Step Time Lambda 204410000 4088200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02173e+03 1.18221e+04 2.83215e+01 6.46731e+01 -8.86822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36762e+04 -1.49746e+04 -1.22396e+05 3.09119e+04 -9.14843e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 8.63035e+01 1.92208e-04 DD step 204414999 load imb.: force 24.0% Step Time Lambda 204415000 4088300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05157e+03 1.19199e+04 1.63866e+01 5.48219e+01 -8.93413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.52440e+04 -1.23600e+05 3.01337e+04 -9.34660e+04 Temperature Pressure (bar) Constr. rmsd 2.95133e+02 -1.62838e+01 1.86085e-04 DD step 204419999 load imb.: force 21.1% Step Time Lambda 204420000 4088400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88292e+03 1.18652e+04 2.55114e+01 6.69681e+01 -8.92681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36494e+04 -1.49708e+04 -1.23048e+05 3.07191e+04 -9.23286e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 -5.90482e+01 1.98838e-04 DD step 204424999 load imb.: force 23.9% Step Time Lambda 204425000 4088500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17136e+03 1.18017e+04 1.76314e+01 6.14369e+01 -8.92504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37273e+04 -1.49867e+04 -1.22912e+05 3.08485e+04 -9.20638e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 -2.08528e+01 1.99180e-04 DD step 204429999 load imb.: force 20.9% Step Time Lambda 204430000 4088600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96827e+03 1.20023e+04 2.75030e+01 5.16998e+01 -8.95122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45096e+04 -1.49877e+04 -1.23960e+05 3.04118e+04 -9.35479e+04 Temperature Pressure (bar) Constr. rmsd 2.97857e+02 -1.14634e+01 1.99514e-04 DD step 204434999 load imb.: force 23.3% Step Time Lambda 204435000 4088700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22963e+03 1.18308e+04 2.53283e+01 4.69294e+01 -8.89292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39426e+04 -1.51806e+04 -1.22920e+05 3.07845e+04 -9.21353e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 4.87258e+01 1.97106e-04 DD step 204439999 load imb.: force 20.6% Step Time Lambda 204440000 4088800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23389e+03 1.17101e+04 1.94069e+01 6.28023e+01 -8.92738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40095e+04 -1.50977e+04 -1.23355e+05 3.03438e+04 -9.30111e+04 Temperature Pressure (bar) Constr. rmsd 2.97191e+02 3.32241e+01 1.88163e-04 DD step 204444999 load imb.: force 25.8% Step Time Lambda 204445000 4088900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04514e+03 1.19240e+04 2.57318e+01 6.06145e+01 -8.93188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44625e+04 -1.51423e+04 -1.23868e+05 3.09832e+04 -9.28848e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 -4.83721e+01 1.92773e-04 Writing checkpoint, step 204446365 at Wed Apr 8 09:52:38 2015 DD step 204449999 load imb.: force 20.3% Step Time Lambda 204450000 4089000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94640e+03 1.20545e+04 1.93202e+01 6.00769e+01 -8.90052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43475e+04 -1.50545e+04 -1.23327e+05 3.10518e+04 -9.22751e+04 Temperature Pressure (bar) Constr. rmsd 3.04125e+02 -7.54328e+01 1.99239e-04 DD step 204454999 load imb.: force 20.3% Step Time Lambda 204455000 4089100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01389e+03 1.20712e+04 1.85506e+01 6.07905e+01 -8.95186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39039e+04 -1.50389e+04 -1.23297e+05 3.06697e+04 -9.26274e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 3.90627e+01 1.92366e-04 DD step 204459999 load imb.: force 23.1% Step Time Lambda 204460000 4089200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16423e+03 1.19351e+04 1.79434e+01 6.25584e+01 -8.95358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41333e+04 -1.50496e+04 -1.23539e+05 3.11971e+04 -9.23416e+04 Temperature Pressure (bar) Constr. rmsd 3.05548e+02 1.82428e+01 1.97156e-04 DD step 204464999 load imb.: force 21.8% Step Time Lambda 204465000 4089300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00278e+03 1.18733e+04 1.15208e+01 4.82150e+01 -8.93629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37184e+04 -1.48914e+04 -1.23037e+05 3.08531e+04 -9.21838e+04 Temperature Pressure (bar) Constr. rmsd 3.02179e+02 -5.21613e+01 1.96592e-04 DD step 204469999 load imb.: force 21.3% Step Time Lambda 204470000 4089400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15591e+03 1.18831e+04 2.31171e+01 5.76339e+01 -8.93704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40992e+04 -1.50882e+04 -1.23438e+05 3.05283e+04 -9.29098e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 8.68141e+01 1.82371e-04 DD step 204474999 load imb.: force 19.0% Step Time Lambda 204475000 4089500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03962e+03 1.17999e+04 1.14560e+01 7.24761e+01 -8.84840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41254e+04 -1.50803e+04 -1.22766e+05 3.07295e+04 -9.20367e+04 Temperature Pressure (bar) Constr. rmsd 3.00968e+02 2.28784e+01 1.90229e-04 DD step 204479999 load imb.: force 23.4% Step Time Lambda 204480000 4089600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24890e+03 1.19172e+04 3.17318e+01 5.82175e+01 -8.94378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41421e+04 -1.50249e+04 -1.23349e+05 3.06669e+04 -9.26818e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 7.95367e+00 1.91895e-04 DD step 204484999 load imb.: force 25.5% Step Time Lambda 204485000 4089700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09550e+03 1.18097e+04 1.97960e+01 4.89071e+01 -8.88465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42167e+04 -1.50857e+04 -1.23175e+05 3.07949e+04 -9.23801e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 -3.47974e+01 1.85383e-04 DD step 204489999 load imb.: force 19.5% Step Time Lambda 204490000 4089800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09952e+03 1.17074e+04 2.74796e+01 6.18656e+01 -8.96611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31226e+04 -1.48048e+04 -1.22692e+05 3.06502e+04 -9.20419e+04 Temperature Pressure (bar) Constr. rmsd 3.00192e+02 -3.11587e+01 1.93023e-04 DD step 204494999 load imb.: force 29.0% Step Time Lambda 204495000 4089900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87247e+03 1.19713e+04 1.49319e+01 4.07631e+01 -8.91334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40033e+04 -1.51550e+04 -1.23392e+05 3.06655e+04 -9.27268e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -1.08340e+02 1.94682e-04 DD step 204499999 load imb.: force 22.1% Step Time Lambda 204500000 4090000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92306e+03 1.18019e+04 1.36602e+01 7.18717e+01 -8.88054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35487e+04 -1.49770e+04 -1.22521e+05 3.05132e+04 -9.20073e+04 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 8.29151e+01 1.86008e-04 DD step 204504999 load imb.: force 24.6% Step Time Lambda 204505000 4090100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95971e+03 1.17669e+04 1.08010e+01 5.07690e+01 -8.89839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41078e+04 -1.49014e+04 -1.23205e+05 3.08764e+04 -9.23285e+04 Temperature Pressure (bar) Constr. rmsd 3.02406e+02 8.50141e+01 2.08206e-04 DD step 204509999 load imb.: force 21.6% Step Time Lambda 204510000 4090200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81560e+03 1.20408e+04 2.80177e+01 5.42975e+01 -8.93851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41162e+04 -1.50137e+04 -1.23576e+05 3.03076e+04 -9.32687e+04 Temperature Pressure (bar) Constr. rmsd 2.96835e+02 -3.01953e+01 1.79506e-04 DD step 204514999 load imb.: force 23.7% Step Time Lambda 204515000 4090300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86312e+03 1.17952e+04 9.95756e+00 5.29247e+01 -8.93486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37473e+04 -1.48923e+04 -1.23267e+05 3.06891e+04 -9.25779e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 6.38488e+01 2.02735e-04 DD step 204519999 load imb.: force 22.0% Step Time Lambda 204520000 4090400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23905e+03 1.19205e+04 1.02713e+01 4.60539e+01 -8.94717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41309e+04 -1.51037e+04 -1.23490e+05 3.04424e+04 -9.30479e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 -2.33915e+01 2.00463e-04 DD step 204524999 load imb.: force 19.2% Step Time Lambda 204525000 4090500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98606e+03 1.20296e+04 1.80309e+01 1.03583e+02 -8.91385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44363e+04 -1.50164e+04 -1.23454e+05 3.01307e+04 -9.33234e+04 Temperature Pressure (bar) Constr. rmsd 2.95103e+02 -6.70996e+00 2.07858e-04 DD step 204529999 load imb.: force 21.4% Step Time Lambda 204530000 4090600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26819e+03 1.18291e+04 7.96421e+00 3.71201e+01 -8.94375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42369e+04 -1.51160e+04 -1.23648e+05 3.08900e+04 -9.27580e+04 Temperature Pressure (bar) Constr. rmsd 3.02540e+02 6.99643e+01 2.15263e-04 DD step 204534999 load imb.: force 21.3% Step Time Lambda 204535000 4090700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06336e+03 1.17047e+04 1.34481e+01 5.83353e+01 -8.94336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35186e+04 -1.49029e+04 -1.23015e+05 3.07613e+04 -9.22539e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 4.34089e+01 1.90227e-04 DD step 204539999 load imb.: force 21.9% Step Time Lambda 204540000 4090800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19959e+03 1.18313e+04 1.13330e+01 6.20970e+01 -8.91078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39590e+04 -1.50362e+04 -1.22999e+05 3.07016e+04 -9.22970e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 9.08252e+00 1.88843e-04 DD step 204544999 load imb.: force 24.6% Step Time Lambda 204545000 4090900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96706e+03 1.18899e+04 2.32064e+01 6.61821e+01 -8.94150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38235e+04 -1.50929e+04 -1.23385e+05 3.12807e+04 -9.21044e+04 Temperature Pressure (bar) Constr. rmsd 3.06367e+02 -3.98186e+01 2.13198e-04 DD step 204549999 load imb.: force 23.7% Step Time Lambda 204550000 4091000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01347e+03 1.18240e+04 1.70365e+01 5.31551e+01 -8.92671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38580e+04 -1.50917e+04 -1.23309e+05 2.99185e+04 -9.33906e+04 Temperature Pressure (bar) Constr. rmsd 2.93025e+02 -2.66020e+01 1.91189e-04 DD step 204554999 load imb.: force 21.7% Step Time Lambda 204555000 4091100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11455e+03 1.19771e+04 8.29738e+00 5.90522e+01 -8.88302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49265e+04 -1.50713e+04 -1.23669e+05 3.05223e+04 -9.31466e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 3.65816e+01 1.97925e-04 DD step 204559999 load imb.: force 24.0% Step Time Lambda 204560000 4091200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99267e+03 1.19666e+04 1.33942e+01 4.74879e+01 -8.88970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45057e+04 -1.51497e+04 -1.23532e+05 3.07142e+04 -9.28181e+04 Temperature Pressure (bar) Constr. rmsd 3.00818e+02 3.80343e+01 1.88525e-04 DD step 204564999 load imb.: force 22.0% Step Time Lambda 204565000 4091300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11824e+03 1.20622e+04 1.85115e+01 4.79518e+01 -8.90725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47502e+04 -1.51609e+04 -1.23737e+05 3.04017e+04 -9.33351e+04 Temperature Pressure (bar) Constr. rmsd 2.97757e+02 1.40787e+01 1.90429e-04 DD step 204569999 load imb.: force 21.6% Step Time Lambda 204570000 4091400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88459e+03 1.19689e+04 2.10351e+01 5.07560e+01 -8.93290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43383e+04 -1.50422e+04 -1.23784e+05 3.06922e+04 -9.30919e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 -5.03558e-01 2.02738e-04 DD step 204574999 load imb.: force 19.4% Step Time Lambda 204575000 4091500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00566e+03 1.21670e+04 9.73256e+00 7.13733e+01 -8.91943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42971e+04 -1.51883e+04 -1.23426e+05 3.06383e+04 -9.27876e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 -2.98660e+01 2.03928e-04 DD step 204579999 load imb.: force 24.4% Step Time Lambda 204580000 4091600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21909e+03 1.19214e+04 1.73732e+01 4.12062e+01 -8.94116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41514e+04 -1.51321e+04 -1.23496e+05 3.06149e+04 -9.28811e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 5.23081e+01 2.02227e-04 DD step 204584999 load imb.: force 21.2% Step Time Lambda 204585000 4091700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92807e+03 1.18202e+04 1.69552e+01 5.64533e+01 -8.97161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36545e+04 -1.48738e+04 -1.23423e+05 3.02335e+04 -9.31892e+04 Temperature Pressure (bar) Constr. rmsd 2.96110e+02 -3.88926e+01 1.95541e-04 DD step 204589999 load imb.: force 20.7% Step Time Lambda 204590000 4091800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96469e+03 1.18163e+04 8.50928e+00 7.91375e+01 -8.90586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41270e+04 -1.50055e+04 -1.23323e+05 3.05770e+04 -9.27455e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 2.10542e+01 2.01151e-04 DD step 204594999 load imb.: force 22.9% Step Time Lambda 204595000 4091900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06404e+03 1.14050e+04 1.02306e+01 7.91893e+01 -8.90025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29450e+04 -1.47714e+04 -1.22160e+05 3.07628e+04 -9.13977e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 -1.75000e+00 1.93034e-04 DD step 204599999 load imb.: force 20.0% Step Time Lambda 204600000 4092000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12374e+03 1.20627e+04 1.97892e+01 5.26752e+01 -8.92272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47942e+04 -1.52282e+04 -1.23991e+05 3.01623e+04 -9.38284e+04 Temperature Pressure (bar) Constr. rmsd 2.95412e+02 2.25226e+00 1.85180e-04 DD step 204604999 load imb.: force 24.3% Step Time Lambda 204605000 4092100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95991e+03 1.17877e+04 1.38069e+01 4.54665e+01 -8.94604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40100e+04 -1.49421e+04 -1.23606e+05 3.08432e+04 -9.27624e+04 Temperature Pressure (bar) Constr. rmsd 3.02081e+02 -5.37977e+01 2.17282e-04 DD step 204609999 load imb.: force 21.6% Step Time Lambda 204610000 4092200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92061e+03 1.19975e+04 1.73303e+01 4.63693e+01 -8.97825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40191e+04 -1.48773e+04 -1.23697e+05 3.07475e+04 -9.29497e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 4.48814e+01 2.00670e-04 DD step 204614999 load imb.: force 23.4% Step Time Lambda 204615000 4092300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28036e+03 1.19162e+04 1.47740e+01 4.65197e+01 -8.88612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41303e+04 -1.50996e+04 -1.22833e+05 3.12698e+04 -9.15634e+04 Temperature Pressure (bar) Constr. rmsd 3.06259e+02 8.89620e+01 1.96838e-04 DD step 204619999 load imb.: force 21.0% Step Time Lambda 204620000 4092400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10270e+03 1.20696e+04 2.18507e+01 6.44358e+01 -8.94064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43161e+04 -1.50404e+04 -1.23504e+05 3.07760e+04 -9.27284e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -4.89450e+01 1.99530e-04 DD step 204624999 load imb.: force 20.3% Step Time Lambda 204625000 4092500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31815e+03 1.20028e+04 1.34506e+01 7.33240e+01 -8.95847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44295e+04 -1.52670e+04 -1.23874e+05 3.09314e+04 -9.29421e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 -3.96632e+01 2.02906e-04 DD step 204629999 load imb.: force 24.6% Step Time Lambda 204630000 4092600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14461e+03 1.20084e+04 1.17411e+01 5.94930e+01 -8.95829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40693e+04 -1.51220e+04 -1.23550e+05 3.07676e+04 -9.27824e+04 Temperature Pressure (bar) Constr. rmsd 3.01341e+02 3.63926e+00 2.05061e-04 DD step 204634999 load imb.: force 22.4% Step Time Lambda 204635000 4092700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09689e+03 1.20900e+04 2.31246e+01 5.81387e+01 -8.92782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43912e+04 -1.50834e+04 -1.23485e+05 3.11035e+04 -9.23812e+04 Temperature Pressure (bar) Constr. rmsd 3.04631e+02 6.00197e+01 2.03883e-04 DD step 204639999 load imb.: force 25.9% Step Time Lambda 204640000 4092800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94631e+03 1.19248e+04 1.06871e+01 3.55605e+01 -8.89258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.49872e+04 -1.23406e+05 3.06432e+04 -9.27623e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 -1.58413e+01 1.99813e-04 DD step 204644999 load imb.: force 21.3% Step Time Lambda 204645000 4092900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00805e+03 1.15611e+04 1.59457e+01 6.04031e+01 -9.01158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30678e+04 -1.47259e+04 -1.23264e+05 3.02653e+04 -9.29987e+04 Temperature Pressure (bar) Constr. rmsd 2.96421e+02 -5.36253e+01 1.81995e-04 DD step 204649999 load imb.: force 26.6% Step Time Lambda 204650000 4093000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04301e+03 1.19359e+04 1.25916e+01 5.59887e+01 -8.89535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35732e+04 -1.51003e+04 -1.22580e+05 3.08741e+04 -9.17055e+04 Temperature Pressure (bar) Constr. rmsd 3.02384e+02 9.04625e+00 1.95853e-04 DD step 204654999 load imb.: force 21.9% Step Time Lambda 204655000 4093100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04769e+03 1.19860e+04 5.54731e+00 6.88218e+01 -8.91510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43515e+04 -1.51246e+04 -1.23519e+05 3.08525e+04 -9.26666e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 2.98725e+01 1.88656e-04 DD step 204659999 load imb.: force 21.7% Step Time Lambda 204660000 4093200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12647e+03 1.18945e+04 1.50467e+01 8.45594e+01 -8.91964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34280e+04 -1.49540e+04 -1.22458e+05 3.08028e+04 -9.16550e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 -6.04086e+01 1.93970e-04 DD step 204664999 load imb.: force 22.9% Step Time Lambda 204665000 4093300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12123e+03 1.19444e+04 1.71963e+01 6.14192e+01 -8.97350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37344e+04 -1.49812e+04 -1.23306e+05 3.10829e+04 -9.22235e+04 Temperature Pressure (bar) Constr. rmsd 3.04429e+02 4.06066e+00 1.95512e-04 DD step 204669999 load imb.: force 21.7% Step Time Lambda 204670000 4093400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97745e+03 1.18300e+04 1.16346e+01 4.20316e+01 -8.91912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34965e+04 -1.48789e+04 -1.22706e+05 3.04823e+04 -9.22232e+04 Temperature Pressure (bar) Constr. rmsd 2.98547e+02 1.31302e+01 1.95747e-04 DD step 204674999 load imb.: force 18.7% Step Time Lambda 204675000 4093500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97190e+03 1.19742e+04 7.78833e+00 6.60949e+01 -8.93732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44964e+04 -1.50822e+04 -1.23932e+05 3.01994e+04 -9.37325e+04 Temperature Pressure (bar) Constr. rmsd 2.95776e+02 -1.88490e+00 1.95145e-04 DD step 204679999 load imb.: force 19.9% Step Time Lambda 204680000 4093600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02123e+03 1.19790e+04 1.70294e+01 5.92389e+01 -8.91875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41332e+04 -1.50690e+04 -1.23313e+05 3.08318e+04 -9.24814e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 -1.23794e+02 2.01687e-04 DD step 204684999 load imb.: force 19.7% Step Time Lambda 204685000 4093700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90562e+03 1.17267e+04 2.01123e+01 4.72673e+01 -8.97829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37604e+04 -1.49140e+04 -1.23758e+05 3.07465e+04 -9.30111e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 1.73915e+01 1.97232e-04 DD step 204689999 load imb.: force 25.6% Step Time Lambda 204690000 4093800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12743e+03 1.18180e+04 1.24898e+01 4.59073e+01 -8.93291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40392e+04 -1.49476e+04 -1.23312e+05 3.06748e+04 -9.26373e+04 Temperature Pressure (bar) Constr. rmsd 3.00432e+02 3.30976e+01 2.06723e-04 DD step 204694999 load imb.: force 22.6% Step Time Lambda 204695000 4093900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96863e+03 1.18479e+04 1.79768e+01 7.43995e+01 -8.92188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40260e+04 -1.48631e+04 -1.23199e+05 3.07274e+04 -9.24716e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 3.32778e+01 2.00364e-04 DD step 204699999 load imb.: force 21.1% Step Time Lambda 204700000 4094000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87126e+03 1.20642e+04 1.77082e+01 5.27741e+01 -8.90122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45669e+04 -1.49613e+04 -1.23534e+05 3.07261e+04 -9.28084e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 -3.59700e+01 1.89472e-04 DD step 204704999 load imb.: force 25.0% Step Time Lambda 204705000 4094100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98956e+03 1.18179e+04 1.17964e+01 6.56999e+01 -8.97509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34216e+04 -1.49542e+04 -1.23242e+05 3.02810e+04 -9.29607e+04 Temperature Pressure (bar) Constr. rmsd 2.96575e+02 -2.28420e+01 1.86588e-04 DD step 204709999 load imb.: force 20.3% Step Time Lambda 204710000 4094200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23811e+03 1.19693e+04 1.54307e+01 7.29444e+01 -8.97762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41055e+04 -1.51508e+04 -1.23737e+05 3.05896e+04 -9.31471e+04 Temperature Pressure (bar) Constr. rmsd 2.99598e+02 -8.56898e+01 1.96322e-04 DD step 204714999 load imb.: force 25.7% Step Time Lambda 204715000 4094300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94380e+03 1.20847e+04 2.32608e+01 5.45048e+01 -8.94182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39532e+04 -1.50640e+04 -1.23329e+05 3.10187e+04 -9.23104e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 -2.08948e+01 1.88890e-04 DD step 204719999 load imb.: force 22.2% Step Time Lambda 204720000 4094400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07962e+03 1.17940e+04 1.92945e+01 6.96936e+01 -8.93574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36381e+04 -1.49871e+04 -1.23020e+05 3.02117e+04 -9.28083e+04 Temperature Pressure (bar) Constr. rmsd 2.95896e+02 2.64275e-01 1.91892e-04 DD step 204724999 load imb.: force 22.0% Step Time Lambda 204725000 4094500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89591e+03 1.17724e+04 1.93291e+01 5.70223e+01 -8.95937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40538e+04 -1.48948e+04 -1.23798e+05 3.05612e+04 -9.32364e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 -2.30443e+01 1.86539e-04 DD step 204729999 load imb.: force 21.7% Step Time Lambda 204730000 4094600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10659e+03 1.20562e+04 2.03170e+01 6.54743e+01 -8.92974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40190e+04 -1.51187e+04 -1.23187e+05 3.06818e+04 -9.25048e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 2.59634e+01 1.96877e-04 DD step 204734999 load imb.: force 25.0% Step Time Lambda 204735000 4094700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26641e+03 1.18077e+04 2.75553e+01 8.97044e+01 -8.90539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42688e+04 -1.51005e+04 -1.23232e+05 3.06722e+04 -9.25597e+04 Temperature Pressure (bar) Constr. rmsd 3.00407e+02 3.10573e+00 1.93381e-04 DD step 204739999 load imb.: force 21.8% Step Time Lambda 204740000 4094800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06514e+03 1.17194e+04 2.58125e+01 7.18865e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33901e+04 -1.49001e+04 -1.22958e+05 3.02593e+04 -9.26988e+04 Temperature Pressure (bar) Constr. rmsd 2.96363e+02 -3.94617e+01 1.94772e-04 DD step 204744999 load imb.: force 22.8% Step Time Lambda 204745000 4094900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10384e+03 1.20722e+04 2.60137e+01 5.09659e+01 -8.96206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42230e+04 -1.51070e+04 -1.23698e+05 3.06447e+04 -9.30529e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -1.78431e+01 2.04000e-04 DD step 204749999 load imb.: force 22.2% Step Time Lambda 204750000 4095000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86882e+03 1.19139e+04 1.02279e+01 6.39601e+01 -8.90153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39899e+04 -1.48991e+04 -1.23047e+05 3.06748e+04 -9.23725e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -1.84645e+00 1.83630e-04 DD step 204754999 load imb.: force 18.3% Step Time Lambda 204755000 4095100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01548e+03 1.20353e+04 8.89643e+00 7.31000e+01 -8.91730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44184e+04 -1.50617e+04 -1.23520e+05 3.09637e+04 -9.25566e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 1.05001e+02 2.07156e-04 DD step 204759999 load imb.: force 24.4% Step Time Lambda 204760000 4095200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86579e+03 1.16082e+04 1.83353e+01 5.55646e+01 -8.96081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34500e+04 -1.49557e+04 -1.23466e+05 3.01950e+04 -9.32709e+04 Temperature Pressure (bar) Constr. rmsd 2.95733e+02 -6.14124e+00 1.94488e-04 DD step 204764999 load imb.: force 20.7% Step Time Lambda 204765000 4095300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01886e+03 1.20372e+04 2.01873e+01 5.18289e+01 -8.88426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40889e+04 -1.51424e+04 -1.22946e+05 3.03592e+04 -9.25866e+04 Temperature Pressure (bar) Constr. rmsd 2.97341e+02 -5.02359e+01 1.94824e-04 DD step 204769999 load imb.: force 21.6% Step Time Lambda 204770000 4095400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04639e+03 1.19472e+04 1.24155e+01 7.16637e+01 -8.91479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44615e+04 -1.50334e+04 -1.23565e+05 3.05140e+04 -9.30512e+04 Temperature Pressure (bar) Constr. rmsd 2.98857e+02 6.50051e+01 1.99521e-04 DD step 204774999 load imb.: force 21.1% Step Time Lambda 204775000 4095500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12115e+03 1.19847e+04 3.03336e+01 5.83422e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38620e+04 -1.50696e+04 -1.23112e+05 3.04964e+04 -9.26155e+04 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 7.02035e+01 1.95906e-04 DD step 204779999 load imb.: force 23.0% Step Time Lambda 204780000 4095600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14442e+03 1.19155e+04 8.05307e+00 8.00935e+01 -8.94862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36568e+04 -1.50024e+04 -1.22997e+05 3.05561e+04 -9.24411e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 3.13532e+01 2.00542e-04 DD step 204784999 load imb.: force 21.6% Step Time Lambda 204785000 4095700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11677e+03 1.19365e+04 1.83236e+01 4.67560e+01 -8.89500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43463e+04 -1.51572e+04 -1.23335e+05 3.07820e+04 -9.25531e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 4.63661e+01 1.89939e-04 DD step 204789999 load imb.: force 22.4% Step Time Lambda 204790000 4095800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23454e+03 1.17151e+04 3.17501e+01 4.90823e+01 -8.92009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35538e+04 -1.49047e+04 -1.22629e+05 3.07405e+04 -9.18884e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 1.34748e+01 1.96798e-04 DD step 204794999 load imb.: force 22.7% Step Time Lambda 204795000 4095900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06364e+03 1.21102e+04 1.56095e+01 4.76621e+01 -8.87443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49440e+04 -1.52542e+04 -1.23705e+05 3.07004e+04 -9.30050e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 1.81581e+02 2.02215e-04 DD step 204799999 load imb.: force 21.3% Step Time Lambda 204800000 4096000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08738e+03 1.18808e+04 2.66524e+01 5.86538e+01 -8.88371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38998e+04 -1.50200e+04 -1.22703e+05 3.06916e+04 -9.20119e+04 Temperature Pressure (bar) Constr. rmsd 3.00597e+02 -4.80610e+01 1.91992e-04 DD step 204804999 load imb.: force 21.4% Step Time Lambda 204805000 4096100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17594e+03 1.17947e+04 1.77761e+01 5.18766e+01 -8.95221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39494e+04 -1.50107e+04 -1.23442e+05 3.06549e+04 -9.27870e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 8.29226e+01 2.01614e-04 DD step 204809999 load imb.: force 22.4% Step Time Lambda 204810000 4096200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01546e+03 1.20502e+04 9.98626e+00 6.03557e+01 -8.97027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.50640e+04 -1.24098e+05 3.09216e+04 -9.31764e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 1.92448e+01 2.05513e-04 DD step 204814999 load imb.: force 22.4% Step Time Lambda 204815000 4096300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10743e+03 1.19393e+04 1.39043e+01 5.51471e+01 -8.93851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38045e+04 -1.50283e+04 -1.23102e+05 3.04768e+04 -9.26255e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 -1.28103e+01 1.94274e-04 DD step 204819999 load imb.: force 27.4% Step Time Lambda 204820000 4096400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00279e+03 1.21646e+04 2.05365e+01 5.41826e+01 -8.88732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43253e+04 -1.49903e+04 -1.22947e+05 3.09721e+04 -9.19746e+04 Temperature Pressure (bar) Constr. rmsd 3.03344e+02 5.53486e+01 1.99783e-04 DD step 204824999 load imb.: force 25.3% Step Time Lambda 204825000 4096500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07493e+03 1.17738e+04 3.00768e+01 6.60618e+01 -8.86110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37113e+04 -1.49833e+04 -1.22361e+05 3.07890e+04 -9.15718e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 2.60774e+01 1.99986e-04 DD step 204829999 load imb.: force 21.0% Step Time Lambda 204830000 4096600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11044e+03 1.19145e+04 1.35391e+01 5.42048e+01 -8.95019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36897e+04 -1.50172e+04 -1.23116e+05 3.09550e+04 -9.21611e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 -1.73131e+02 2.03564e-04 DD step 204834999 load imb.: force 23.6% Step Time Lambda 204835000 4096700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96061e+03 1.21245e+04 2.68323e+01 4.79048e+01 -8.92275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39194e+04 -1.49719e+04 -1.22959e+05 3.07704e+04 -9.21887e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 6.00316e+01 1.93604e-04 DD step 204839999 load imb.: force 22.0% Step Time Lambda 204840000 4096800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04464e+03 1.20476e+04 2.75456e+01 5.87599e+01 -8.88405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.49108e+04 -1.22885e+05 3.08021e+04 -9.20824e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 7.70100e+01 1.92497e-04 DD step 204844999 load imb.: force 22.4% Step Time Lambda 204845000 4096900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23361e+03 1.19488e+04 2.51591e+01 7.59053e+01 -8.91884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42026e+04 -1.49916e+04 -1.23099e+05 3.07051e+04 -9.23942e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 4.40427e+01 1.97797e-04 DD step 204849999 load imb.: force 22.6% Step Time Lambda 204850000 4097000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95917e+03 1.18775e+04 2.51781e+01 7.04407e+01 -8.89558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33901e+04 -1.49909e+04 -1.22404e+05 3.06072e+04 -9.17973e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -3.72003e+01 1.94447e-04 DD step 204854999 load imb.: force 21.9% Step Time Lambda 204855000 4097100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95072e+03 1.20365e+04 3.12116e+01 6.50010e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44788e+04 -1.51244e+04 -1.23789e+05 3.07827e+04 -9.30060e+04 Temperature Pressure (bar) Constr. rmsd 3.01489e+02 4.10284e+01 1.96340e-04 DD step 204859999 load imb.: force 23.6% Step Time Lambda 204860000 4097200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11690e+03 1.21403e+04 1.79286e+01 7.16923e+01 -8.89696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37913e+04 -1.51189e+04 -1.22533e+05 3.08248e+04 -9.17081e+04 Temperature Pressure (bar) Constr. rmsd 3.01902e+02 -7.94684e+01 1.92417e-04 DD step 204864999 load imb.: force 21.4% Step Time Lambda 204865000 4097300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22969e+03 1.18967e+04 1.39091e+01 5.44885e+01 -8.89951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41679e+04 -1.51501e+04 -1.23118e+05 3.00001e+04 -9.31182e+04 Temperature Pressure (bar) Constr. rmsd 2.93824e+02 7.93414e+01 1.95892e-04 DD step 204869999 load imb.: force 25.2% Step Time Lambda 204870000 4097400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99178e+03 1.19750e+04 1.84695e+01 6.40574e+01 -8.94073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37641e+04 -1.50080e+04 -1.23130e+05 3.03104e+04 -9.28197e+04 Temperature Pressure (bar) Constr. rmsd 2.96863e+02 -1.03559e+01 1.99920e-04 DD step 204874999 load imb.: force 22.4% Step Time Lambda 204875000 4097500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01716e+03 1.17955e+04 1.97229e+01 5.51989e+01 -8.88402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34886e+04 -1.49228e+04 -1.22364e+05 3.03462e+04 -9.20178e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 1.23868e+01 1.97471e-04 DD step 204879999 load imb.: force 21.8% Step Time Lambda 204880000 4097600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05016e+03 1.17881e+04 1.19531e+01 6.09205e+01 -8.92943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36096e+04 -1.50291e+04 -1.23022e+05 3.06691e+04 -9.23528e+04 Temperature Pressure (bar) Constr. rmsd 3.00376e+02 1.49725e+01 1.98120e-04 DD step 204884999 load imb.: force 18.4% Step Time Lambda 204885000 4097700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17411e+03 1.18576e+04 1.70292e+01 5.58455e+01 -8.92054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45855e+04 -1.49986e+04 -1.23685e+05 3.04322e+04 -9.32527e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 -1.08405e+01 2.02723e-04 DD step 204889999 load imb.: force 25.7% Step Time Lambda 204890000 4097800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99720e+03 1.22011e+04 2.06196e+01 5.94344e+01 -8.92864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.51046e+04 -1.23712e+05 3.07323e+04 -9.29800e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 1.27776e+01 2.03185e-04 DD step 204894999 load imb.: force 20.5% Step Time Lambda 204895000 4097900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19188e+03 1.19076e+04 1.69530e+01 8.16353e+01 -8.90487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38526e+04 -1.49924e+04 -1.22696e+05 3.08705e+04 -9.18252e+04 Temperature Pressure (bar) Constr. rmsd 3.02349e+02 -1.40973e+01 2.01473e-04 DD step 204899999 load imb.: force 27.7% Step Time Lambda 204900000 4098000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04572e+03 1.16070e+04 2.71451e+01 5.00810e+01 -8.97236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36888e+04 -1.49186e+04 -1.23601e+05 3.07111e+04 -9.28900e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 4.75555e+01 1.90741e-04 Writing checkpoint, step 204903325 at Wed Apr 8 10:07:38 2015 DD step 204904999 load imb.: force 22.4% Step Time Lambda 204905000 4098100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05768e+03 1.20187e+04 2.33382e+01 5.10061e+01 -8.86744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38867e+04 -1.50645e+04 -1.22475e+05 3.05249e+04 -9.19499e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 -4.12415e+01 1.95790e-04 DD step 204909999 load imb.: force 22.6% Step Time Lambda 204910000 4098200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17256e+03 1.20258e+04 3.26316e+01 3.92723e+01 -8.91278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36264e+04 -1.50621e+04 -1.22546e+05 3.09777e+04 -9.15683e+04 Temperature Pressure (bar) Constr. rmsd 3.03399e+02 -2.48206e+01 2.08042e-04 DD step 204914999 load imb.: force 20.3% Step Time Lambda 204915000 4098300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84052e+03 1.17364e+04 2.39072e+01 3.12017e+01 -8.94297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34170e+04 -1.49012e+04 -1.23116e+05 3.06988e+04 -9.24171e+04 Temperature Pressure (bar) Constr. rmsd 3.00668e+02 -1.47726e+01 1.88027e-04 DD step 204919999 load imb.: force 24.2% Step Time Lambda 204920000 4098400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08928e+03 1.21134e+04 1.73518e+01 4.73677e+01 -8.89159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45724e+04 -1.50992e+04 -1.23320e+05 3.09514e+04 -9.23687e+04 Temperature Pressure (bar) Constr. rmsd 3.03142e+02 3.35575e+01 1.93236e-04 DD step 204924999 load imb.: force 19.3% Step Time Lambda 204925000 4098500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27701e+03 1.17288e+04 2.04696e+01 6.75811e+01 -8.96289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38970e+04 -1.50295e+04 -1.23461e+05 3.06584e+04 -9.28031e+04 Temperature Pressure (bar) Constr. rmsd 3.00272e+02 2.73298e+01 1.99345e-04 DD step 204929999 load imb.: force 18.9% Step Time Lambda 204930000 4098600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18499e+03 1.16979e+04 2.03165e+01 5.86578e+01 -8.99072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35646e+04 -1.50214e+04 -1.23531e+05 3.06401e+04 -9.28912e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -5.58161e+01 1.94299e-04 DD step 204934999 load imb.: force 22.0% Step Time Lambda 204935000 4098700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08149e+03 1.18122e+04 1.94326e+01 5.35433e+01 -8.92004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.49017e+04 -1.23134e+05 3.09770e+04 -9.21572e+04 Temperature Pressure (bar) Constr. rmsd 3.03392e+02 -5.91618e+01 1.93262e-04 DD step 204939999 load imb.: force 22.5% Step Time Lambda 204940000 4098800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22935e+03 1.20089e+04 1.39607e+01 5.49155e+01 -8.97455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36952e+04 -1.51538e+04 -1.23287e+05 3.06765e+04 -9.26109e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 -6.85218e+01 1.97222e-04 DD step 204944999 load imb.: force 21.3% Step Time Lambda 204945000 4098900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16973e+03 1.20464e+04 1.95991e+01 5.39061e+01 -8.87204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46265e+04 -1.52090e+04 -1.23266e+05 3.08474e+04 -9.24189e+04 Temperature Pressure (bar) Constr. rmsd 3.02123e+02 -3.58499e+01 2.03245e-04 DD step 204949999 load imb.: force 23.2% Step Time Lambda 204950000 4099000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95485e+03 1.19195e+04 2.30958e+01 6.66937e+01 -8.94344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38190e+04 -1.49739e+04 -1.23263e+05 3.07180e+04 -9.25452e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 -1.34437e+01 2.00600e-04 DD step 204954999 load imb.: force 23.9% Step Time Lambda 204955000 4099100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03573e+03 1.20803e+04 1.30706e+01 7.46173e+01 -8.89256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42817e+04 -1.51903e+04 -1.23194e+05 3.04245e+04 -9.27694e+04 Temperature Pressure (bar) Constr. rmsd 2.97981e+02 -1.37680e+01 1.93286e-04 DD step 204959999 load imb.: force 23.7% Step Time Lambda 204960000 4099200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95753e+03 1.17868e+04 1.74601e+01 5.05932e+01 -9.00580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43770e+04 -1.48563e+04 -1.24479e+05 3.07093e+04 -9.37695e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 7.12706e+01 2.14527e-04 DD step 204964999 load imb.: force 24.7% Step Time Lambda 204965000 4099300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92646e+03 1.16681e+04 2.30904e+01 4.61742e+01 -8.88414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37111e+04 -1.49839e+04 -1.22873e+05 3.01343e+04 -9.27383e+04 Temperature Pressure (bar) Constr. rmsd 2.95138e+02 -5.34739e+01 1.86135e-04 DD step 204969999 load imb.: force 24.2% Step Time Lambda 204970000 4099400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78624e+03 1.16154e+04 2.66733e+01 6.76546e+01 -8.88145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40989e+04 -1.49209e+04 -1.23338e+05 3.09904e+04 -9.23479e+04 Temperature Pressure (bar) Constr. rmsd 3.03523e+02 1.02076e+02 2.01474e-04 DD step 204974999 load imb.: force 25.9% Step Time Lambda 204975000 4099500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95878e+03 1.20691e+04 2.33676e+01 5.85345e+01 -8.89469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43720e+04 -1.51687e+04 -1.23378e+05 3.09721e+04 -9.24056e+04 Temperature Pressure (bar) Constr. rmsd 3.03344e+02 2.42643e+00 1.97128e-04 DD step 204979999 load imb.: force 24.7% Step Time Lambda 204980000 4099600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00956e+03 1.18274e+04 2.40375e+01 7.18559e+01 -8.93483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35903e+04 -1.49676e+04 -1.22973e+05 3.04847e+04 -9.24887e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 3.77044e+01 1.92831e-04 DD step 204984999 load imb.: force 20.7% Step Time Lambda 204985000 4099700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88847e+03 1.17868e+04 1.81365e+01 4.06414e+01 -8.87853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41943e+04 -1.50322e+04 -1.23278e+05 3.03949e+04 -9.28828e+04 Temperature Pressure (bar) Constr. rmsd 2.97691e+02 -2.13266e+00 1.86784e-04 DD step 204989999 load imb.: force 20.0% Step Time Lambda 204990000 4099800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96851e+03 1.17242e+04 1.99869e+01 4.92588e+01 -8.91055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37967e+04 -1.50299e+04 -1.23170e+05 3.07126e+04 -9.24575e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 1.15536e+02 1.96055e-04 DD step 204994999 load imb.: force 20.4% Step Time Lambda 204995000 4099900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12723e+03 1.17654e+04 1.47436e+01 7.26568e+01 -8.93947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39640e+04 -1.50994e+04 -1.23478e+05 3.03745e+04 -9.31035e+04 Temperature Pressure (bar) Constr. rmsd 2.97491e+02 3.01955e+01 1.88493e-04 DD step 204999999 load imb.: force 20.4% Step Time Lambda 205000000 4100000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13105e+03 1.19667e+04 1.05451e+01 6.68756e+01 -8.96670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40727e+04 -1.49437e+04 -1.23508e+05 3.09194e+04 -9.25888e+04 Temperature Pressure (bar) Constr. rmsd 3.02828e+02 -1.44579e+01 2.01645e-04 DD step 205004999 load imb.: force 20.1% Step Time Lambda 205005000 4100100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88981e+03 1.17051e+04 1.65545e+01 6.03156e+01 -8.91780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38598e+04 -1.49231e+04 -1.23289e+05 3.08124e+04 -9.24767e+04 Temperature Pressure (bar) Constr. rmsd 3.01780e+02 4.16392e+01 2.08091e-04 DD step 205009999 load imb.: force 21.3% Step Time Lambda 205010000 4100200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14862e+03 1.17335e+04 3.18881e+01 6.31881e+01 -8.91064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37934e+04 -1.51192e+04 -1.23042e+05 3.05289e+04 -9.25129e+04 Temperature Pressure (bar) Constr. rmsd 2.99003e+02 5.74030e+01 1.94008e-04 DD step 205014999 load imb.: force 23.3% Step Time Lambda 205015000 4100300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16704e+03 1.16582e+04 2.03834e+01 4.36471e+01 -8.90968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42146e+04 -1.49601e+04 -1.23382e+05 3.09351e+04 -9.24472e+04 Temperature Pressure (bar) Constr. rmsd 3.02982e+02 7.21276e+01 1.98091e-04 DD step 205019999 load imb.: force 22.2% Step Time Lambda 205020000 4100400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26326e+03 1.19601e+04 1.70524e+01 7.59963e+01 -8.98315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38564e+04 -1.50270e+04 -1.23399e+05 3.08207e+04 -9.25778e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 -3.80993e+01 1.96128e-04 DD step 205024999 load imb.: force 21.9% Step Time Lambda 205025000 4100500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96144e+03 1.16635e+04 2.97804e+01 4.02648e+01 -8.97449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32878e+04 -1.49275e+04 -1.23265e+05 3.00241e+04 -9.32413e+04 Temperature Pressure (bar) Constr. rmsd 2.94059e+02 -6.79853e+01 1.92260e-04 DD step 205029999 load imb.: force 21.6% Step Time Lambda 205030000 4100600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30054e+03 1.17209e+04 1.95056e+01 6.13746e+01 -8.96708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33571e+04 -1.50669e+04 -1.22992e+05 3.09697e+04 -9.20227e+04 Temperature Pressure (bar) Constr. rmsd 3.03321e+02 4.04349e+01 1.97078e-04 DD step 205034999 load imb.: force 20.3% Step Time Lambda 205035000 4100700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20957e+03 1.19308e+04 1.03355e+01 5.84157e+01 -8.97659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35588e+04 -1.50104e+04 -1.23126e+05 3.03816e+04 -9.27445e+04 Temperature Pressure (bar) Constr. rmsd 2.97560e+02 -3.64491e+01 1.90960e-04 DD step 205039999 load imb.: force 21.9% Step Time Lambda 205040000 4100800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07324e+03 1.16657e+04 1.75684e+01 6.18567e+01 -8.98688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39376e+04 -1.49326e+04 -1.23921e+05 3.08047e+04 -9.31160e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 1.08581e+02 2.07327e-04 DD step 205044999 load imb.: force 21.9% Step Time Lambda 205045000 4100900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07424e+03 1.20316e+04 3.03250e+01 5.50828e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41324e+04 -1.50681e+04 -1.23354e+05 3.02841e+04 -9.30701e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 1.06841e+01 1.99410e-04 DD step 205049999 load imb.: force 25.0% Step Time Lambda 205050000 4101000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19109e+03 1.20153e+04 1.54686e+01 4.74430e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40502e+04 -1.49777e+04 -1.23104e+05 3.03899e+04 -9.27137e+04 Temperature Pressure (bar) Constr. rmsd 2.97642e+02 -7.70188e+01 1.85243e-04 DD step 205054999 load imb.: force 20.5% Step Time Lambda 205055000 4101100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25136e+03 1.19744e+04 3.02033e+01 5.84900e+01 -8.96642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47305e+04 -1.51515e+04 -1.24232e+05 3.01250e+04 -9.41069e+04 Temperature Pressure (bar) Constr. rmsd 2.95047e+02 3.08249e+01 1.93914e-04 DD step 205059999 load imb.: force 21.5% Step Time Lambda 205060000 4101200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00399e+03 1.20198e+04 1.36120e+01 5.82222e+01 -8.93247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38446e+04 -1.50737e+04 -1.23147e+05 3.06109e+04 -9.25365e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -1.85694e+01 1.89200e-04 DD step 205064999 load imb.: force 20.7% Step Time Lambda 205065000 4101300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01459e+03 1.21487e+04 1.65380e+01 6.69479e+01 -8.92865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41902e+04 -1.51422e+04 -1.23372e+05 3.02584e+04 -9.31137e+04 Temperature Pressure (bar) Constr. rmsd 2.96354e+02 -4.67042e+01 1.90129e-04 DD step 205069999 load imb.: force 20.7% Step Time Lambda 205070000 4101400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23154e+03 1.19955e+04 3.58400e+01 4.81650e+01 -8.91636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41507e+04 -1.51556e+04 -1.23159e+05 3.01968e+04 -9.29622e+04 Temperature Pressure (bar) Constr. rmsd 2.95751e+02 1.20261e+01 1.92867e-04 DD step 205074999 load imb.: force 21.3% Step Time Lambda 205075000 4101500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94605e+03 1.20962e+04 2.37935e+01 5.29169e+01 -8.91911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45979e+04 -1.51443e+04 -1.23814e+05 3.06151e+04 -9.31992e+04 Temperature Pressure (bar) Constr. rmsd 2.99847e+02 -9.78553e+00 1.98186e-04 DD step 205079999 load imb.: force 21.4% Step Time Lambda 205080000 4101600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20975e+03 1.19896e+04 2.24146e+01 1.08255e+02 -8.91369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42243e+04 -1.50844e+04 -1.23116e+05 3.06423e+04 -9.24732e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 5.49947e+01 2.02788e-04 DD step 205084999 load imb.: force 23.5% Step Time Lambda 205085000 4101700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05315e+03 1.19831e+04 2.73679e+01 6.10544e+01 -8.90500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35054e+04 -1.49725e+04 -1.22403e+05 3.10224e+04 -9.13809e+04 Temperature Pressure (bar) Constr. rmsd 3.03837e+02 1.23987e+01 1.89986e-04 DD step 205089999 load imb.: force 21.8% Step Time Lambda 205090000 4101800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95625e+03 1.18839e+04 1.18514e+01 6.14476e+01 -8.90876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40281e+04 -1.49425e+04 -1.23145e+05 3.05141e+04 -9.26306e+04 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 4.83730e+01 1.96092e-04 DD step 205094999 load imb.: force 19.5% Step Time Lambda 205095000 4101900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03902e+03 1.20748e+04 2.17676e+01 8.64210e+01 -8.95523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41748e+04 -1.50835e+04 -1.23588e+05 3.05962e+04 -9.29923e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 -8.26136e+01 1.94661e-04 DD step 205099999 load imb.: force 23.9% Step Time Lambda 205100000 4102000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88900e+03 1.17772e+04 1.08245e+01 7.58961e+01 -8.95262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37999e+04 -1.50260e+04 -1.23599e+05 3.00725e+04 -9.35267e+04 Temperature Pressure (bar) Constr. rmsd 2.94533e+02 3.43068e+00 1.96353e-04 DD step 205104999 load imb.: force 22.7% Step Time Lambda 205105000 4102100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82599e+03 1.19515e+04 1.87207e+01 6.69245e+01 -8.89544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42276e+04 -1.51049e+04 -1.23424e+05 3.04554e+04 -9.29684e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 5.62868e+01 1.96653e-04 DD step 205109999 load imb.: force 24.2% Step Time Lambda 205110000 4102200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03404e+03 1.19975e+04 1.79023e+01 9.22581e+01 -8.95738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44690e+04 -1.50990e+04 -1.24000e+05 3.04329e+04 -9.35672e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 -7.86265e+01 2.02311e-04 DD step 205114999 load imb.: force 22.5% Step Time Lambda 205115000 4102300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04994e+03 1.17923e+04 2.65574e+01 5.45920e+01 -8.89640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47230e+04 -1.50269e+04 -1.23790e+05 3.06316e+04 -9.31588e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 3.03847e+01 1.97750e-04 DD step 205119999 load imb.: force 24.8% Step Time Lambda 205120000 4102400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14674e+03 1.20678e+04 2.50058e+01 6.62507e+01 -8.94426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42529e+04 -1.52212e+04 -1.23611e+05 3.05576e+04 -9.30533e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -4.39271e+00 2.02503e-04 DD step 205124999 load imb.: force 22.3% Step Time Lambda 205125000 4102500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32048e+03 1.17884e+04 2.35886e+01 4.63115e+01 -9.02802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34722e+04 -1.49042e+04 -1.23478e+05 3.09401e+04 -9.25378e+04 Temperature Pressure (bar) Constr. rmsd 3.03030e+02 -4.88761e+01 1.99507e-04 DD step 205129999 load imb.: force 20.9% Step Time Lambda 205130000 4102600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29971e+03 1.17079e+04 1.69873e+01 5.12425e+01 -8.89150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43196e+04 -1.50447e+04 -1.23203e+05 3.09273e+04 -9.22761e+04 Temperature Pressure (bar) Constr. rmsd 3.02906e+02 -4.96632e-01 2.00712e-04 DD step 205134999 load imb.: force 19.4% Step Time Lambda 205135000 4102700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13235e+03 1.17449e+04 1.73111e+01 5.29803e+01 -8.95639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36672e+04 -1.49059e+04 -1.23189e+05 3.09036e+04 -9.22858e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 1.03196e+01 2.00744e-04 DD step 205139999 load imb.: force 20.0% Step Time Lambda 205140000 4102800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94079e+03 1.19290e+04 3.94546e+01 7.13208e+01 -8.90866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43839e+04 -1.50682e+04 -1.23558e+05 3.10173e+04 -9.25408e+04 Temperature Pressure (bar) Constr. rmsd 3.03787e+02 2.17807e+01 1.90456e-04 DD step 205144999 load imb.: force 21.1% Step Time Lambda 205145000 4102900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13285e+03 1.19643e+04 1.22171e+01 3.94180e+01 -8.95582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40175e+04 -1.52169e+04 -1.23644e+05 3.08110e+04 -9.28328e+04 Temperature Pressure (bar) Constr. rmsd 3.01766e+02 -6.01577e+01 2.09290e-04 DD step 205149999 load imb.: force 22.0% Step Time Lambda 205150000 4103000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15035e+03 1.20712e+04 2.71771e+01 6.91889e+01 -8.91873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43469e+04 -1.52602e+04 -1.23476e+05 3.08310e+04 -9.26455e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 4.01778e+01 2.01659e-04 DD step 205154999 load imb.: force 21.7% Step Time Lambda 205155000 4103100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05692e+03 1.19146e+04 2.61427e+01 8.22907e+01 -8.95412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38398e+04 -1.48105e+04 -1.23112e+05 3.02717e+04 -9.28398e+04 Temperature Pressure (bar) Constr. rmsd 2.96484e+02 -6.28930e+01 1.94410e-04 DD step 205159999 load imb.: force 21.1% Step Time Lambda 205160000 4103200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91880e+03 1.17898e+04 1.30252e+01 4.86963e+01 -8.93132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36902e+04 -1.50105e+04 -1.23244e+05 3.09821e+04 -9.22615e+04 Temperature Pressure (bar) Constr. rmsd 3.03442e+02 -5.38284e+01 2.02161e-04 DD step 205164999 load imb.: force 21.6% Step Time Lambda 205165000 4103300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28674e+03 1.19660e+04 1.65921e+01 4.32829e+01 -8.93175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40476e+04 -1.51250e+04 -1.23177e+05 3.09786e+04 -9.21989e+04 Temperature Pressure (bar) Constr. rmsd 3.03407e+02 6.47393e+01 2.00609e-04 DD step 205169999 load imb.: force 22.0% Step Time Lambda 205170000 4103400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10646e+03 1.18380e+04 1.41185e+01 4.56249e+01 -8.96447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32974e+04 -1.49806e+04 -1.22918e+05 3.05166e+04 -9.24019e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 -3.78227e+01 1.90435e-04 DD step 205174999 load imb.: force 22.8% Step Time Lambda 205175000 4103500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10741e+03 1.19770e+04 1.75273e+01 7.49664e+01 -8.91051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42155e+04 -1.51684e+04 -1.23312e+05 3.04165e+04 -9.28955e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 9.20380e+01 2.05664e-04 DD step 205179999 load imb.: force 23.3% Step Time Lambda 205180000 4103600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90270e+03 1.19819e+04 2.98683e+01 6.73749e+01 -8.93616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41487e+04 -1.51368e+04 -1.23665e+05 3.06530e+04 -9.30121e+04 Temperature Pressure (bar) Constr. rmsd 3.00219e+02 2.30451e+01 1.99429e-04 DD step 205184999 load imb.: force 20.5% Step Time Lambda 205185000 4103700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99263e+03 1.20107e+04 3.76142e+01 5.46812e+01 -8.95973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41326e+04 -1.50910e+04 -1.23725e+05 3.08567e+04 -9.28685e+04 Temperature Pressure (bar) Constr. rmsd 3.02214e+02 -1.75964e+01 2.00685e-04 DD step 205189999 load imb.: force 22.2% Step Time Lambda 205190000 4103800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13187e+03 1.19983e+04 2.04064e+01 4.31949e+01 -8.87345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45466e+04 -1.50319e+04 -1.23119e+05 3.08753e+04 -9.22439e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 -2.52035e+01 1.95754e-04 DD step 205194999 load imb.: force 20.0% Step Time Lambda 205195000 4103900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17602e+03 1.18844e+04 1.85769e+01 3.40807e+01 -8.88052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39590e+04 -1.51257e+04 -1.22777e+05 3.05465e+04 -9.22304e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 -1.69928e+01 1.83802e-04 DD step 205199999 load imb.: force 21.9% Step Time Lambda 205200000 4104000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20518e+03 1.20783e+04 1.75372e+01 5.23894e+01 -8.92862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39473e+04 -1.51505e+04 -1.23031e+05 3.02734e+04 -9.27573e+04 Temperature Pressure (bar) Constr. rmsd 2.96501e+02 -2.94106e+01 2.00789e-04 DD step 205204999 load imb.: force 22.9% Step Time Lambda 205205000 4104100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06133e+03 1.17327e+04 1.64096e+01 7.34101e+01 -8.93752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31724e+04 -1.48585e+04 -1.22522e+05 3.08862e+04 -9.16361e+04 Temperature Pressure (bar) Constr. rmsd 3.02503e+02 -6.22919e+01 2.01495e-04 DD step 205209999 load imb.: force 19.7% Step Time Lambda 205210000 4104200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09025e+03 1.19152e+04 2.36208e+01 7.48345e+01 -8.90441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43547e+04 -1.51106e+04 -1.23405e+05 3.01014e+04 -9.33041e+04 Temperature Pressure (bar) Constr. rmsd 2.94816e+02 7.38656e+01 1.84770e-04 DD step 205214999 load imb.: force 22.2% Step Time Lambda 205215000 4104300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17569e+03 1.19482e+04 3.99623e+01 5.24615e+01 -8.92088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37197e+04 -1.50588e+04 -1.22771e+05 3.01916e+04 -9.25794e+04 Temperature Pressure (bar) Constr. rmsd 2.95699e+02 -3.99545e+01 1.84166e-04 DD step 205219999 load imb.: force 22.0% Step Time Lambda 205220000 4104400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01370e+03 1.20734e+04 3.12421e+01 1.03706e+02 -8.92663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37382e+04 -1.49994e+04 -1.22782e+05 3.06188e+04 -9.21631e+04 Temperature Pressure (bar) Constr. rmsd 2.99883e+02 -2.09804e+01 1.86496e-04 DD step 205224999 load imb.: force 21.8% Step Time Lambda 205225000 4104500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06945e+03 1.19016e+04 6.84092e+00 5.84472e+01 -8.93569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42355e+04 -1.49613e+04 -1.23517e+05 3.06112e+04 -9.29061e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 -1.47836e+02 1.92305e-04 DD step 205229999 load imb.: force 21.9% Step Time Lambda 205230000 4104600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01067e+03 1.21573e+04 1.89549e+01 5.77160e+01 -8.88001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.50941e+04 -1.22571e+05 3.08980e+04 -9.16726e+04 Temperature Pressure (bar) Constr. rmsd 3.02619e+02 -4.10307e+01 1.98670e-04 DD step 205234999 load imb.: force 22.7% Step Time Lambda 205235000 4104700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10375e+03 1.18676e+04 8.12966e+00 5.97527e+01 -8.97984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39404e+04 -1.50178e+04 -1.23717e+05 3.03883e+04 -9.33290e+04 Temperature Pressure (bar) Constr. rmsd 2.97626e+02 4.70952e+01 1.99003e-04 DD step 205239999 load imb.: force 20.3% Step Time Lambda 205240000 4104800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91416e+03 1.19378e+04 2.39517e+01 7.63231e+01 -8.90941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42579e+04 -1.50882e+04 -1.23488e+05 3.04907e+04 -9.29974e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 -2.18853e+01 1.96968e-04 DD step 205244999 load imb.: force 25.6% Step Time Lambda 205245000 4104900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99400e+03 1.19060e+04 2.49348e+01 5.87634e+01 -8.93272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38907e+04 -1.49471e+04 -1.23181e+05 3.06875e+04 -9.24938e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 7.07262e+01 1.94976e-04 DD step 205249999 load imb.: force 20.0% Step Time Lambda 205250000 4105000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24000e+03 1.20735e+04 1.99359e+01 3.51243e+01 -8.97914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39789e+04 -1.51427e+04 -1.23544e+05 3.11032e+04 -9.24411e+04 Temperature Pressure (bar) Constr. rmsd 3.04628e+02 -1.03659e+02 1.94794e-04 DD step 205254999 load imb.: force 21.6% Step Time Lambda 205255000 4105100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22776e+03 1.19238e+04 1.04288e+01 6.75020e+01 -8.91987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41988e+04 -1.50900e+04 -1.23258e+05 3.12167e+04 -9.20413e+04 Temperature Pressure (bar) Constr. rmsd 3.05739e+02 1.79969e+01 2.02156e-04 DD step 205259999 load imb.: force 24.4% Step Time Lambda 205260000 4105200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99209e+03 1.18633e+04 2.19667e+01 5.94859e+01 -8.90671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38807e+04 -1.49799e+04 -1.22991e+05 3.03510e+04 -9.26399e+04 Temperature Pressure (bar) Constr. rmsd 2.97261e+02 -8.76282e+01 1.80886e-04 DD step 205264999 load imb.: force 20.4% Step Time Lambda 205265000 4105300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95750e+03 1.19212e+04 2.37884e+01 6.48804e+01 -8.93901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44389e+04 -1.51552e+04 -1.24017e+05 3.05939e+04 -9.34230e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -6.90917e+00 1.96149e-04 DD step 205269999 load imb.: force 24.7% Step Time Lambda 205270000 4105400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86993e+03 1.17793e+04 2.75555e+01 5.65998e+01 -8.93507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36068e+04 -1.49284e+04 -1.23153e+05 3.03267e+04 -9.28258e+04 Temperature Pressure (bar) Constr. rmsd 2.97023e+02 -7.60633e+01 1.97277e-04 DD step 205274999 load imb.: force 19.4% Step Time Lambda 205275000 4105500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10399e+03 1.19579e+04 2.21399e+01 7.16983e+01 -8.92360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42672e+04 -1.50994e+04 -1.23447e+05 3.00778e+04 -9.33691e+04 Temperature Pressure (bar) Constr. rmsd 2.94585e+02 5.71871e+01 1.99078e-04 DD step 205279999 load imb.: force 24.1% Step Time Lambda 205280000 4105600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06514e+03 1.18642e+04 2.63711e+01 5.39134e+01 -8.95441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42324e+04 -1.48610e+04 -1.23628e+05 3.06413e+04 -9.29865e+04 Temperature Pressure (bar) Constr. rmsd 3.00105e+02 -8.77670e+01 1.89910e-04 DD step 205284999 load imb.: force 19.9% Step Time Lambda 205285000 4105700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99031e+03 1.18257e+04 1.76428e+01 4.20467e+01 -8.89883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43054e+04 -1.49096e+04 -1.23328e+05 3.09773e+04 -9.23504e+04 Temperature Pressure (bar) Constr. rmsd 3.03395e+02 -6.80300e-01 2.05463e-04 DD step 205289999 load imb.: force 21.0% Step Time Lambda 205290000 4105800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20501e+03 1.19873e+04 2.23265e+01 5.00722e+01 -8.89543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40511e+04 -1.50673e+04 -1.22808e+05 3.02006e+04 -9.26073e+04 Temperature Pressure (bar) Constr. rmsd 2.95788e+02 6.85661e+01 1.73953e-04 DD step 205294999 load imb.: force 25.0% Step Time Lambda 205295000 4105900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92707e+03 1.19438e+04 2.43877e+01 5.85055e+01 -8.97525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32531e+04 -1.48684e+04 -1.22920e+05 3.04269e+04 -9.24933e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 -5.33069e+01 1.86172e-04 DD step 205299999 load imb.: force 20.5% Step Time Lambda 205300000 4106000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03758e+03 1.18949e+04 1.19078e+01 6.72572e+01 -8.93590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39872e+04 -1.49185e+04 -1.23253e+05 3.09269e+04 -9.23262e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 7.48342e+01 1.96643e-04 DD step 205304999 load imb.: force 24.1% Step Time Lambda 205305000 4106100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96683e+03 1.18256e+04 3.07017e+01 5.07046e+01 -8.89189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38528e+04 -1.49484e+04 -1.22846e+05 3.13091e+04 -9.15372e+04 Temperature Pressure (bar) Constr. rmsd 3.06645e+02 7.12780e+01 1.97849e-04 DD step 205309999 load imb.: force 20.5% Step Time Lambda 205310000 4106200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05366e+03 1.20354e+04 1.32831e+01 7.81270e+01 -8.97618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36542e+04 -1.49715e+04 -1.23207e+05 3.01996e+04 -9.30074e+04 Temperature Pressure (bar) Constr. rmsd 2.95778e+02 4.15477e+01 1.94363e-04 DD step 205314999 load imb.: force 20.7% Step Time Lambda 205315000 4106300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98849e+03 1.17837e+04 2.12490e+01 7.14642e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39302e+04 -1.49993e+04 -1.23454e+05 3.08670e+04 -9.25867e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 -2.41663e+01 2.16986e-04 DD step 205319999 load imb.: force 22.2% Step Time Lambda 205320000 4106400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23860e+03 1.19389e+04 4.47938e+01 8.34918e+01 -8.97058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39078e+04 -1.50283e+04 -1.23336e+05 3.06104e+04 -9.27257e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 3.86081e+01 2.01729e-04 DD step 205324999 load imb.: force 21.9% Step Time Lambda 205325000 4106500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82329e+03 1.20115e+04 9.12086e+00 5.46438e+01 -8.90319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39212e+04 -1.47856e+04 -1.22840e+05 3.05177e+04 -9.23223e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 -7.13068e+01 2.00200e-04 DD step 205329999 load imb.: force 23.8% Step Time Lambda 205330000 4106600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05994e+03 1.19489e+04 2.19367e+01 5.80769e+01 -8.92070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38386e+04 -1.51729e+04 -1.23130e+05 3.08612e+04 -9.22684e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 -2.00467e+01 2.00578e-04 DD step 205334999 load imb.: force 24.6% Step Time Lambda 205335000 4106700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84012e+03 1.19879e+04 1.10824e+01 6.63192e+01 -8.93046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43113e+04 -1.50319e+04 -1.23742e+05 3.07575e+04 -9.29849e+04 Temperature Pressure (bar) Constr. rmsd 3.01242e+02 -1.05223e+02 1.91366e-04 DD step 205339999 load imb.: force 20.5% Step Time Lambda 205340000 4106800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00833e+03 1.19860e+04 2.97703e+01 4.57206e+01 -8.92644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41465e+04 -1.49798e+04 -1.23321e+05 3.01654e+04 -9.31555e+04 Temperature Pressure (bar) Constr. rmsd 2.95443e+02 -1.78513e+01 2.08194e-04 DD step 205344999 load imb.: force 23.9% Step Time Lambda 205345000 4106900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85848e+03 1.20754e+04 1.72209e+01 8.03216e+01 -8.92978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40253e+04 -1.51803e+04 -1.23472e+05 3.01923e+04 -9.32796e+04 Temperature Pressure (bar) Constr. rmsd 2.95707e+02 9.28797e+01 1.90642e-04 DD step 205349999 load imb.: force 21.7% Step Time Lambda 205350000 4107000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01964e+03 1.20740e+04 1.18152e+01 5.88069e+01 -8.95114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39204e+04 -1.50879e+04 -1.23356e+05 3.07721e+04 -9.25835e+04 Temperature Pressure (bar) Constr. rmsd 3.01385e+02 6.25866e+01 1.96449e-04 DD step 205354999 load imb.: force 20.1% Step Time Lambda 205355000 4107100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10822e+03 1.22701e+04 1.26642e+01 5.57587e+01 -8.92211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47993e+04 -1.51808e+04 -1.23754e+05 3.08395e+04 -9.29150e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 -3.67298e+01 2.01291e-04 DD step 205359999 load imb.: force 25.2% Step Time Lambda 205360000 4107200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03055e+03 1.18986e+04 1.35226e+01 5.76057e+01 -8.87764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38826e+04 -1.50575e+04 -1.22716e+05 3.06732e+04 -9.20430e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 -2.51925e+01 1.94573e-04 Writing checkpoint, step 205360960 at Wed Apr 8 10:22:38 2015 DD step 205364999 load imb.: force 22.2% Step Time Lambda 205365000 4107300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16705e+03 1.18951e+04 2.01693e+01 5.10961e+01 -8.90170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38891e+04 -1.51448e+04 -1.22917e+05 3.05911e+04 -9.23264e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 -8.93893e+01 2.02177e-04 DD step 205369999 load imb.: force 22.9% Step Time Lambda 205370000 4107400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16638e+03 1.19080e+04 1.10524e+01 7.72883e+01 -8.87155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43192e+04 -1.49656e+04 -1.22838e+05 3.07539e+04 -9.20838e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 7.08777e+01 2.04541e-04 DD step 205374999 load imb.: force 21.6% Step Time Lambda 205375000 4107500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07541e+03 1.18840e+04 2.20656e+01 4.16834e+01 -8.94671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.50128e+04 -1.23434e+05 3.05654e+04 -9.28685e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 2.24269e+01 1.89456e-04 DD step 205379999 load imb.: force 21.4% Step Time Lambda 205380000 4107600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10358e+03 1.17019e+04 1.39897e+01 6.54174e+01 -8.89498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36344e+04 -1.50268e+04 -1.22726e+05 3.07724e+04 -9.19537e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 2.72494e+01 1.94764e-04 DD step 205384999 load imb.: force 21.9% Step Time Lambda 205385000 4107700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20270e+03 1.18661e+04 3.35966e+01 5.94317e+01 -8.91920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42872e+04 -1.51012e+04 -1.23419e+05 3.09257e+04 -9.24928e+04 Temperature Pressure (bar) Constr. rmsd 3.02890e+02 7.35019e+01 1.90320e-04 DD step 205389999 load imb.: force 24.7% Step Time Lambda 205390000 4107800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10969e+03 1.20056e+04 2.10742e+01 7.53257e+01 -8.96014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44395e+04 -1.51423e+04 -1.23972e+05 3.02849e+04 -9.36866e+04 Temperature Pressure (bar) Constr. rmsd 2.96614e+02 -4.91166e+01 1.97092e-04 DD step 205394999 load imb.: force 23.7% Step Time Lambda 205395000 4107900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20504e+03 1.18831e+04 2.41491e+01 6.57632e+01 -8.91867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34038e+04 -1.49542e+04 -1.22367e+05 3.07486e+04 -9.16181e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 -4.45893e+00 2.05311e-04 DD step 205399999 load imb.: force 19.5% Step Time Lambda 205400000 4108000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00464e+03 1.20494e+04 2.43017e+01 5.02508e+01 -8.88331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41217e+04 -1.51039e+04 -1.22930e+05 3.02471e+04 -9.26831e+04 Temperature Pressure (bar) Constr. rmsd 2.96244e+02 -6.54697e+00 2.03631e-04 DD step 205404999 load imb.: force 22.8% Step Time Lambda 205405000 4108100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11051e+03 1.18811e+04 3.27785e+01 5.51748e+01 -8.97761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37356e+04 -1.51574e+04 -1.23589e+05 3.08525e+04 -9.27370e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 6.73478e+00 2.01825e-04 DD step 205409999 load imb.: force 24.2% Step Time Lambda 205410000 4108200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12290e+03 1.19058e+04 2.20269e+01 5.42944e+01 -8.96945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35239e+04 -1.51705e+04 -1.23284e+05 3.07822e+04 -9.25018e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 2.28558e+01 2.11334e-04 DD step 205414999 load imb.: force 20.8% Step Time Lambda 205415000 4108300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16281e+03 1.23494e+04 2.42011e+01 3.78715e+01 -8.92653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39516e+04 -1.51354e+04 -1.22778e+05 3.02853e+04 -9.24927e+04 Temperature Pressure (bar) Constr. rmsd 2.96618e+02 -2.74332e+01 1.92619e-04 DD step 205419999 load imb.: force 22.8% Step Time Lambda 205420000 4108400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99189e+03 1.21069e+04 2.19102e+01 5.77371e+01 -8.92548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.52398e+04 -1.24033e+05 3.05182e+04 -9.35146e+04 Temperature Pressure (bar) Constr. rmsd 2.98898e+02 -8.89511e+01 1.89645e-04 DD step 205424999 load imb.: force 20.1% Step Time Lambda 205425000 4108500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96156e+03 1.16969e+04 2.16651e+01 7.36197e+01 -8.89216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36285e+04 -1.49491e+04 -1.22745e+05 3.11032e+04 -9.16422e+04 Temperature Pressure (bar) Constr. rmsd 3.04628e+02 3.55087e+01 1.94227e-04 DD step 205429999 load imb.: force 22.6% Step Time Lambda 205430000 4108600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92160e+03 1.22096e+04 1.54314e+01 5.66928e+01 -8.88054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46381e+04 -1.51975e+04 -1.23438e+05 3.08074e+04 -9.26302e+04 Temperature Pressure (bar) Constr. rmsd 3.01731e+02 3.87618e+01 2.08850e-04 DD step 205434999 load imb.: force 21.1% Step Time Lambda 205435000 4108700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05845e+03 1.21611e+04 1.43380e+01 5.16917e+01 -8.90698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42599e+04 -1.51657e+04 -1.23210e+05 3.07090e+04 -9.25007e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 -8.74190e+01 2.03964e-04 DD step 205439999 load imb.: force 21.7% Step Time Lambda 205440000 4108800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98105e+03 1.19389e+04 1.13582e+01 5.34945e+01 -8.88062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42964e+04 -1.50790e+04 -1.23197e+05 3.03262e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.97018e+02 -5.47050e+01 1.92001e-04 DD step 205444999 load imb.: force 22.1% Step Time Lambda 205445000 4108900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29051e+03 1.21751e+04 3.29457e+01 7.38184e+01 -8.90565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44456e+04 -1.51093e+04 -1.23039e+05 3.03558e+04 -9.26832e+04 Temperature Pressure (bar) Constr. rmsd 2.97308e+02 7.58663e+01 2.03919e-04 DD step 205449999 load imb.: force 22.3% Step Time Lambda 205450000 4109000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11242e+03 1.21767e+04 1.39400e+01 6.15432e+01 -8.91090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45544e+04 -1.51781e+04 -1.23477e+05 3.06048e+04 -9.28721e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 1.33001e+01 2.08041e-04 DD step 205454999 load imb.: force 21.4% Step Time Lambda 205455000 4109100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00988e+03 1.18628e+04 1.58693e+01 5.75227e+01 -8.90898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35076e+04 -1.48103e+04 -1.22462e+05 3.08698e+04 -9.15918e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 7.56295e+01 1.95687e-04 DD step 205459999 load imb.: force 24.7% Step Time Lambda 205460000 4109200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17228e+03 1.17882e+04 2.60782e+01 4.99033e+01 -8.91781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39797e+04 -1.50459e+04 -1.23167e+05 3.06449e+04 -9.25223e+04 Temperature Pressure (bar) Constr. rmsd 3.00139e+02 -4.59432e+00 1.95434e-04 DD step 205464999 load imb.: force 21.8% Step Time Lambda 205465000 4109300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20641e+03 1.18147e+04 1.04501e+01 4.16605e+01 -8.91360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40137e+04 -1.50745e+04 -1.23151e+05 3.05130e+04 -9.26380e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 2.08263e+01 1.91442e-04 DD step 205469999 load imb.: force 24.1% Step Time Lambda 205470000 4109400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16577e+03 1.18798e+04 1.55977e+01 5.69792e+01 -8.95866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38192e+04 -1.50489e+04 -1.23337e+05 3.04615e+04 -9.28752e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 -2.18007e+01 2.07194e-04 DD step 205474999 load imb.: force 22.7% Step Time Lambda 205475000 4109500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01060e+03 1.19143e+04 1.55509e+01 5.58647e+01 -8.87244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45312e+04 -1.50808e+04 -1.23340e+05 3.03571e+04 -9.29831e+04 Temperature Pressure (bar) Constr. rmsd 2.97321e+02 1.23547e+00 1.88458e-04 DD step 205479999 load imb.: force 21.3% Step Time Lambda 205480000 4109600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15115e+03 1.21932e+04 3.48165e+01 5.55114e+01 -8.90598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40530e+04 -1.51915e+04 -1.22870e+05 3.07653e+04 -9.21043e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 4.37181e+01 2.02277e-04 DD step 205484999 load imb.: force 22.0% Step Time Lambda 205485000 4109700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99571e+03 1.19830e+04 1.83782e+01 5.44054e+01 -8.86850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.51596e+04 -1.23369e+05 3.05951e+04 -9.27738e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 -4.84031e+01 2.03927e-04 DD step 205489999 load imb.: force 20.3% Step Time Lambda 205490000 4109800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22823e+03 1.17974e+04 1.51318e+01 5.12132e+01 -8.92768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40199e+04 -1.49732e+04 -1.23178e+05 3.08288e+04 -9.23491e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 -2.73645e+01 1.94913e-04 DD step 205494999 load imb.: force 22.8% Step Time Lambda 205495000 4109900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00802e+03 1.21672e+04 1.42209e+01 5.72803e+01 -8.93733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42140e+04 -1.51068e+04 -1.23447e+05 3.01119e+04 -9.33355e+04 Temperature Pressure (bar) Constr. rmsd 2.94920e+02 -8.46636e+01 2.00147e-04 DD step 205499999 load imb.: force 19.9% Step Time Lambda 205500000 4110000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97431e+03 1.20155e+04 1.66378e+01 6.87513e+01 -8.89926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43971e+04 -1.51004e+04 -1.23415e+05 3.07603e+04 -9.26547e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 1.34622e+02 1.92728e-04 DD step 205504999 load imb.: force 21.0% Step Time Lambda 205505000 4110100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94608e+03 1.17293e+04 2.45787e+01 3.79190e+01 -8.94054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32711e+04 -1.48745e+04 -1.22813e+05 3.01202e+04 -9.26929e+04 Temperature Pressure (bar) Constr. rmsd 2.95001e+02 -1.03489e+02 1.81309e-04 DD step 205509999 load imb.: force 22.4% Step Time Lambda 205510000 4110200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11820e+03 1.19899e+04 1.87000e+01 6.28504e+01 -8.88228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41523e+04 -1.51570e+04 -1.22942e+05 3.06658e+04 -9.22767e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -2.97657e+01 1.90453e-04 DD step 205514999 load imb.: force 20.4% Step Time Lambda 205515000 4110300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14895e+03 1.20038e+04 1.31844e+01 5.41865e+01 -8.92230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36943e+04 -1.51932e+04 -1.22890e+05 3.07214e+04 -9.21690e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -1.79971e+01 2.01152e-04 DD step 205519999 load imb.: force 22.1% Step Time Lambda 205520000 4110400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03351e+03 1.20895e+04 1.19597e+01 5.83844e+01 -8.93727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37193e+04 -1.49650e+04 -1.22864e+05 3.06050e+04 -9.22586e+04 Temperature Pressure (bar) Constr. rmsd 2.99749e+02 4.41331e+01 2.02626e-04 DD step 205524999 load imb.: force 20.9% Step Time Lambda 205525000 4110500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95262e+03 1.19572e+04 1.40150e+01 6.72026e+01 -8.94204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.50410e+04 -1.23838e+05 3.12519e+04 -9.25857e+04 Temperature Pressure (bar) Constr. rmsd 3.06085e+02 -1.06261e+02 2.11669e-04 DD step 205529999 load imb.: force 21.8% Step Time Lambda 205530000 4110600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08936e+03 1.16010e+04 1.21172e+01 5.74917e+01 -8.93267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37179e+04 -1.49145e+04 -1.23199e+05 3.03645e+04 -9.28346e+04 Temperature Pressure (bar) Constr. rmsd 2.97393e+02 4.46662e+01 1.83036e-04 DD step 205534999 load imb.: force 24.1% Step Time Lambda 205535000 4110700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02661e+03 1.19721e+04 2.72017e+01 5.21872e+01 -8.87872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45746e+04 -1.51340e+04 -1.23418e+05 3.06200e+04 -9.27977e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 1.11507e+02 2.01872e-04 DD step 205539999 load imb.: force 22.0% Step Time Lambda 205540000 4110800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96454e+03 1.19173e+04 6.35080e+00 6.63944e+01 -8.95015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40550e+04 -1.50229e+04 -1.23625e+05 3.06602e+04 -9.29647e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 5.23475e+00 1.90948e-04 DD step 205544999 load imb.: force 23.7% Step Time Lambda 205545000 4110900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98762e+03 1.17976e+04 1.43567e+01 4.60248e+01 -8.91787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39642e+04 -1.48862e+04 -1.23183e+05 3.06651e+04 -9.25184e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 4.88038e+01 2.04900e-04 DD step 205549999 load imb.: force 21.4% Step Time Lambda 205550000 4111000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95483e+03 1.19509e+04 2.28435e+01 6.38396e+01 -8.90784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39273e+04 -1.49253e+04 -1.22939e+05 3.03785e+04 -9.25602e+04 Temperature Pressure (bar) Constr. rmsd 2.97530e+02 7.83953e+00 1.93540e-04 DD step 205554999 load imb.: force 22.4% Step Time Lambda 205555000 4111100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05689e+03 1.19849e+04 1.66498e+01 5.33288e+01 -8.94739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34908e+04 -1.49193e+04 -1.22772e+05 2.99892e+04 -9.27830e+04 Temperature Pressure (bar) Constr. rmsd 2.93718e+02 -3.29101e+01 1.96350e-04 DD step 205559999 load imb.: force 22.4% Step Time Lambda 205560000 4111200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19699e+03 1.21007e+04 1.97719e+01 7.16733e+01 -8.90107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42071e+04 -1.53656e+04 -1.23194e+05 3.07646e+04 -9.24296e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 2.96012e+01 2.00174e-04 DD step 205564999 load imb.: force 27.3% Step Time Lambda 205565000 4111300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08942e+03 1.18810e+04 2.18567e+01 6.32010e+01 -8.96361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37659e+04 -1.50960e+04 -1.23443e+05 3.09411e+04 -9.25015e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 5.37217e+01 2.02209e-04 DD step 205569999 load imb.: force 21.5% Step Time Lambda 205570000 4111400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18370e+03 1.20083e+04 2.79834e+01 7.33526e+01 -8.90785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37111e+04 -1.52052e+04 -1.22702e+05 3.02980e+04 -9.24035e+04 Temperature Pressure (bar) Constr. rmsd 2.96742e+02 1.19190e+02 1.91860e-04 DD step 205574999 load imb.: force 21.0% Step Time Lambda 205575000 4111500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94815e+03 1.21124e+04 1.30520e+01 6.92532e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39210e+04 -1.49903e+04 -1.23162e+05 3.06895e+04 -9.24724e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 -3.57967e+00 2.03504e-04 DD step 205579999 load imb.: force 23.0% Step Time Lambda 205580000 4111600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93303e+03 1.17466e+04 1.43267e+01 4.99652e+01 -8.94013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33852e+04 -1.48965e+04 -1.22939e+05 3.02870e+04 -9.26520e+04 Temperature Pressure (bar) Constr. rmsd 2.96635e+02 1.52342e+01 1.94705e-04 DD step 205584999 load imb.: force 22.0% Step Time Lambda 205585000 4111700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88443e+03 1.18552e+04 1.50263e+01 8.97973e+01 -8.91435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39012e+04 -1.49529e+04 -1.23153e+05 3.07964e+04 -9.23566e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 4.12942e+00 1.93107e-04 DD step 205589999 load imb.: force 22.2% Step Time Lambda 205590000 4111800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20207e+03 1.19546e+04 1.84636e+01 6.35942e+01 -8.91217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36615e+04 -1.49766e+04 -1.22521e+05 3.09069e+04 -9.16142e+04 Temperature Pressure (bar) Constr. rmsd 3.02705e+02 -2.59184e+01 1.96426e-04 DD step 205594999 load imb.: force 21.7% Step Time Lambda 205595000 4111900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96872e+03 1.18917e+04 1.53679e+01 4.09212e+01 -8.93035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40589e+04 -1.49697e+04 -1.23415e+05 3.09303e+04 -9.24852e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 2.94247e+01 1.95403e-04 DD step 205599999 load imb.: force 24.9% Step Time Lambda 205600000 4112000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04723e+03 1.18789e+04 1.31493e+01 4.56772e+01 -8.95864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35114e+04 -1.50143e+04 -1.23127e+05 3.04860e+04 -9.26411e+04 Temperature Pressure (bar) Constr. rmsd 2.98583e+02 -6.67805e+01 1.98292e-04 DD step 205604999 load imb.: force 23.1% Step Time Lambda 205605000 4112100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00208e+03 1.20643e+04 2.29726e+01 4.49269e+01 -8.94670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41503e+04 -1.51081e+04 -1.23591e+05 3.05299e+04 -9.30612e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 7.84268e+01 1.97290e-04 DD step 205609999 load imb.: force 19.3% Step Time Lambda 205610000 4112200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05159e+03 1.19641e+04 2.73846e+01 6.27338e+01 -8.96497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34437e+04 -1.48912e+04 -1.22879e+05 3.07605e+04 -9.21183e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 -7.25633e+01 2.02011e-04 DD step 205614999 load imb.: force 19.9% Step Time Lambda 205615000 4112300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87565e+03 1.18704e+04 1.30457e+01 5.55344e+01 -8.91146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43114e+04 -1.50223e+04 -1.23634e+05 3.05148e+04 -9.31189e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 2.50111e+01 1.92722e-04 DD step 205619999 load imb.: force 21.0% Step Time Lambda 205620000 4112400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15209e+03 1.19655e+04 2.95540e+01 5.62916e+01 -8.90786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40111e+04 -1.50224e+04 -1.22909e+05 3.02446e+04 -9.26640e+04 Temperature Pressure (bar) Constr. rmsd 2.96219e+02 -3.99948e+01 1.85128e-04 DD step 205624999 load imb.: force 23.2% Step Time Lambda 205625000 4112500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00328e+03 1.18479e+04 1.10595e+01 5.91212e+01 -8.92392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35511e+04 -1.50846e+04 -1.22954e+05 3.04290e+04 -9.25246e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 5.11443e+01 1.97527e-04 DD step 205629999 load imb.: force 22.5% Step Time Lambda 205630000 4112600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15536e+03 1.18561e+04 2.16734e+01 5.97390e+01 -8.86529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35991e+04 -1.50135e+04 -1.22173e+05 3.07192e+04 -9.14534e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 5.84224e+01 1.99772e-04 DD step 205634999 load imb.: force 22.3% Step Time Lambda 205635000 4112700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29803e+03 1.16999e+04 3.49781e+01 5.57235e+01 -8.92037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34614e+04 -1.50273e+04 -1.22604e+05 3.05507e+04 -9.20531e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -2.37750e+01 1.86522e-04 DD step 205639999 load imb.: force 20.7% Step Time Lambda 205640000 4112800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03989e+03 1.19548e+04 4.57603e+01 5.22764e+01 -8.90819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36030e+04 -1.50451e+04 -1.22637e+05 3.08186e+04 -9.18187e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 -1.05269e+02 2.03661e-04 DD step 205644999 load imb.: force 23.4% Step Time Lambda 205645000 4112900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02691e+03 1.19946e+04 3.50092e+01 6.59224e+01 -8.95320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37552e+04 -1.50791e+04 -1.23244e+05 3.01670e+04 -9.30768e+04 Temperature Pressure (bar) Constr. rmsd 2.95459e+02 -5.83399e+01 1.85843e-04 DD step 205649999 load imb.: force 20.6% Step Time Lambda 205650000 4113000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12413e+03 1.19362e+04 1.80426e+01 4.17895e+01 -8.93200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40199e+04 -1.50061e+04 -1.23226e+05 3.05155e+04 -9.27104e+04 Temperature Pressure (bar) Constr. rmsd 2.98872e+02 5.16336e+00 1.77831e-04 DD step 205654999 load imb.: force 21.1% Step Time Lambda 205655000 4113100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03940e+03 1.18250e+04 3.38590e+01 5.95388e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34849e+04 -1.49675e+04 -1.22735e+05 3.06677e+04 -9.20670e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 7.43774e+01 2.11543e-04 DD step 205659999 load imb.: force 22.2% Step Time Lambda 205660000 4113200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14505e+03 1.17311e+04 9.62980e+00 4.96700e+01 -8.89038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37537e+04 -1.49722e+04 -1.22694e+05 3.04523e+04 -9.22420e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 -9.55848e+00 1.91826e-04 DD step 205664999 load imb.: force 26.2% Step Time Lambda 205665000 4113300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17193e+03 1.22085e+04 2.55602e+01 5.15053e+01 -8.89999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44353e+04 -1.51323e+04 -1.23110e+05 3.08345e+04 -9.22755e+04 Temperature Pressure (bar) Constr. rmsd 3.01997e+02 7.01990e+01 2.07417e-04 DD step 205669999 load imb.: force 20.8% Step Time Lambda 205670000 4113400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12650e+03 1.17864e+04 2.66220e+01 5.55121e+01 -8.88791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37928e+04 -1.51267e+04 -1.22803e+05 3.07490e+04 -9.20545e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 1.85987e+01 1.99575e-04 DD step 205674999 load imb.: force 21.0% Step Time Lambda 205675000 4113500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03349e+03 1.19005e+04 1.96836e+01 9.08876e+01 -8.91774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38691e+04 -1.48920e+04 -1.22894e+05 3.03802e+04 -9.25137e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 -3.05049e+01 1.96700e-04 DD step 205679999 load imb.: force 22.9% Step Time Lambda 205680000 4113600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14682e+03 1.19835e+04 1.69448e+01 7.33928e+01 -8.91747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40165e+04 -1.50525e+04 -1.23023e+05 3.09490e+04 -9.20740e+04 Temperature Pressure (bar) Constr. rmsd 3.03118e+02 1.57010e+01 1.97443e-04 DD step 205684999 load imb.: force 22.5% Step Time Lambda 205685000 4113700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89330e+03 1.20806e+04 2.39799e+01 7.31717e+01 -8.90667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53344e+04 -1.51169e+04 -1.24447e+05 3.04814e+04 -9.39656e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 1.06986e+02 1.99073e-04 DD step 205689999 load imb.: force 23.6% Step Time Lambda 205690000 4113800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02496e+03 1.17652e+04 2.37766e+01 6.22177e+01 -8.92159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36257e+04 -1.48072e+04 -1.22773e+05 3.07238e+04 -9.20490e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 -4.66723e+01 1.95398e-04 DD step 205694999 load imb.: force 23.0% Step Time Lambda 205695000 4113900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87719e+03 1.19330e+04 1.34397e+01 5.32412e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37762e+04 -1.49914e+04 -1.23248e+05 3.12879e+04 -9.19605e+04 Temperature Pressure (bar) Constr. rmsd 3.06437e+02 2.39961e+01 1.93839e-04 DD step 205699999 load imb.: force 24.6% Step Time Lambda 205700000 4114000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06647e+03 1.17906e+04 2.34426e+01 6.99043e+01 -8.94927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39884e+04 -1.50889e+04 -1.23620e+05 3.09406e+04 -9.26790e+04 Temperature Pressure (bar) Constr. rmsd 3.03035e+02 -7.68932e+00 1.94687e-04 DD step 205704999 load imb.: force 21.7% Step Time Lambda 205705000 4114100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95083e+03 1.18620e+04 2.37207e+01 6.10881e+01 -8.90560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34598e+04 -1.50769e+04 -1.22695e+05 3.05046e+04 -9.21905e+04 Temperature Pressure (bar) Constr. rmsd 2.98765e+02 -2.62104e+01 2.03870e-04 DD step 205709999 load imb.: force 21.9% Step Time Lambda 205710000 4114200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96521e+03 1.21080e+04 1.40048e+01 7.62282e+01 -8.88986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42311e+04 -1.51378e+04 -1.23104e+05 3.02310e+04 -9.28730e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 -6.37383e+01 1.86834e-04 DD step 205714999 load imb.: force 19.7% Step Time Lambda 205715000 4114300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87251e+03 1.18644e+04 2.22230e+01 6.52760e+01 -8.94850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35318e+04 -1.49524e+04 -1.23145e+05 3.11226e+04 -9.20221e+04 Temperature Pressure (bar) Constr. rmsd 3.04818e+02 1.40258e+01 1.99862e-04 DD step 205719999 load imb.: force 20.3% Step Time Lambda 205720000 4114400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20529e+03 1.16552e+04 1.57730e+01 6.04274e+01 -8.94688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40462e+04 -1.49469e+04 -1.23525e+05 3.05708e+04 -9.29544e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 -2.87605e+01 2.06425e-04 DD step 205724999 load imb.: force 20.5% Step Time Lambda 205725000 4114500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18933e+03 1.18869e+04 2.12768e+01 5.68444e+01 -9.01428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38690e+04 -1.50023e+04 -1.23860e+05 3.05216e+04 -9.33381e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 -5.13014e+01 1.89040e-04 DD step 205729999 load imb.: force 21.1% Step Time Lambda 205730000 4114600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89529e+03 1.19266e+04 2.77722e+01 4.09668e+01 -8.96646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45672e+04 -1.51187e+04 -1.24460e+05 2.99312e+04 -9.45286e+04 Temperature Pressure (bar) Constr. rmsd 2.93150e+02 -3.49684e+00 1.95862e-04 DD step 205734999 load imb.: force 22.1% Step Time Lambda 205735000 4114700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14401e+03 1.17905e+04 1.54122e+01 6.81364e+01 -8.93324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41603e+04 -1.51424e+04 -1.23617e+05 3.07653e+04 -9.28518e+04 Temperature Pressure (bar) Constr. rmsd 3.01319e+02 -3.06691e+00 1.88807e-04 DD step 205739999 load imb.: force 22.6% Step Time Lambda 205740000 4114800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16552e+03 1.19291e+04 6.01123e+00 5.85444e+01 -8.87952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41401e+04 -1.50263e+04 -1.22802e+05 3.06075e+04 -9.21949e+04 Temperature Pressure (bar) Constr. rmsd 2.99773e+02 -8.19277e+00 1.87764e-04 DD step 205744999 load imb.: force 24.5% Step Time Lambda 205745000 4114900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80497e+03 1.19919e+04 3.13654e+01 4.11178e+01 -8.90250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35901e+04 -1.50075e+04 -1.22753e+05 3.04063e+04 -9.23469e+04 Temperature Pressure (bar) Constr. rmsd 2.97802e+02 -6.45569e+01 1.99170e-04 DD step 205749999 load imb.: force 23.6% Step Time Lambda 205750000 4115000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96562e+03 1.20780e+04 1.51759e+01 5.08579e+01 -8.94889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38143e+04 -1.50369e+04 -1.23231e+05 3.06386e+04 -9.25920e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 5.63909e-01 1.98374e-04 DD step 205754999 load imb.: force 20.8% Step Time Lambda 205755000 4115100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98271e+03 1.19100e+04 1.08883e+01 5.42988e+01 -8.89781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41874e+04 -1.50409e+04 -1.23249e+05 3.04278e+04 -9.28207e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -1.57509e-02 1.95204e-04 DD step 205759999 load imb.: force 22.0% Step Time Lambda 205760000 4115200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99983e+03 1.19652e+04 2.31858e+01 7.25911e+01 -8.86943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40806e+04 -1.51028e+04 -1.22817e+05 3.06473e+04 -9.21697e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 9.53632e+00 1.81175e-04 DD step 205764999 load imb.: force 24.6% Step Time Lambda 205765000 4115300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08012e+03 1.18586e+04 7.24100e+00 5.95309e+01 -8.92788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38400e+04 -1.50573e+04 -1.23171e+05 3.05195e+04 -9.26512e+04 Temperature Pressure (bar) Constr. rmsd 2.98911e+02 -3.76740e+01 2.06562e-04 DD step 205769999 load imb.: force 22.2% Step Time Lambda 205770000 4115400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06988e+03 1.19098e+04 1.68802e+01 6.02090e+01 -8.92856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36614e+04 -1.49768e+04 -1.22867e+05 3.06499e+04 -9.22171e+04 Temperature Pressure (bar) Constr. rmsd 3.00189e+02 7.94833e+00 1.98412e-04 DD step 205774999 load imb.: force 22.2% Step Time Lambda 205775000 4115500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00306e+03 1.18484e+04 2.22316e+01 6.78109e+01 -8.96482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31191e+04 -1.49619e+04 -1.22788e+05 3.11853e+04 -9.16024e+04 Temperature Pressure (bar) Constr. rmsd 3.05432e+02 -8.17864e+01 2.02524e-04 DD step 205779999 load imb.: force 22.3% Step Time Lambda 205780000 4115600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98525e+03 1.18691e+04 1.54920e+01 5.05900e+01 -8.88747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.50238e+04 -1.23466e+05 3.03701e+04 -9.30957e+04 Temperature Pressure (bar) Constr. rmsd 2.97448e+02 -6.83464e+00 1.94713e-04 DD step 205784999 load imb.: force 23.5% Step Time Lambda 205785000 4115700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95237e+03 1.20250e+04 1.21168e+01 6.96791e+01 -8.87257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39149e+04 -1.50299e+04 -1.22611e+05 3.04904e+04 -9.21209e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 -5.80734e+01 2.04304e-04 DD step 205789999 load imb.: force 19.5% Step Time Lambda 205790000 4115800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15170e+03 1.16481e+04 1.78907e+01 5.72941e+01 -8.88626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38150e+04 -1.49031e+04 -1.22706e+05 3.09047e+04 -9.18010e+04 Temperature Pressure (bar) Constr. rmsd 3.02684e+02 2.69432e+01 1.97158e-04 DD step 205794999 load imb.: force 24.0% Step Time Lambda 205795000 4115900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09025e+03 1.21378e+04 1.86483e+01 4.78545e+01 -8.98501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46276e+04 -1.51054e+04 -1.24289e+05 3.05231e+04 -9.37655e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 -2.12427e+01 1.97139e-04 DD step 205799999 load imb.: force 23.6% Step Time Lambda 205800000 4116000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06696e+03 1.18628e+04 2.60390e+01 6.17865e+01 -8.88836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35531e+04 -1.50040e+04 -1.22423e+05 3.05513e+04 -9.18719e+04 Temperature Pressure (bar) Constr. rmsd 2.99223e+02 9.58617e+01 1.96073e-04 DD step 205804999 load imb.: force 21.5% Step Time Lambda 205805000 4116100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21491e+03 1.18239e+04 9.99612e+00 5.94049e+01 -8.88988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40842e+04 -1.50332e+04 -1.22908e+05 3.06591e+04 -9.22489e+04 Temperature Pressure (bar) Constr. rmsd 3.00278e+02 3.17042e+00 1.89176e-04 DD step 205809999 load imb.: force 22.0% Step Time Lambda 205810000 4116200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13900e+03 1.18347e+04 1.01656e+01 5.65970e+01 -8.89380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37408e+04 -1.50144e+04 -1.22653e+05 3.12728e+04 -9.13799e+04 Temperature Pressure (bar) Constr. rmsd 3.06289e+02 1.73080e+00 1.94590e-04 DD step 205814999 load imb.: force 22.2% Step Time Lambda 205815000 4116300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98506e+03 1.20095e+04 1.73568e+01 4.11696e+01 -8.92641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43574e+04 -1.51378e+04 -1.23706e+05 3.11730e+04 -9.25332e+04 Temperature Pressure (bar) Constr. rmsd 3.05312e+02 1.47955e+02 2.01473e-04 Writing checkpoint, step 205818360 at Wed Apr 8 10:37:38 2015 DD step 205819999 load imb.: force 20.6% Step Time Lambda 205820000 4116400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14336e+03 1.19596e+04 2.61731e+01 7.35214e+01 -8.87370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44326e+04 -1.50573e+04 -1.23024e+05 3.05987e+04 -9.24255e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 2.07193e+01 1.96857e-04 DD step 205824999 load imb.: force 21.1% Step Time Lambda 205825000 4116500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06165e+03 1.19249e+04 3.22642e+01 4.50026e+01 -8.96530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41014e+04 -1.50774e+04 -1.23768e+05 3.06747e+04 -9.30934e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -3.65928e+01 2.04310e-04 DD step 205829999 load imb.: force 22.5% Step Time Lambda 205830000 4116600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11023e+03 1.18905e+04 7.21569e+00 7.37820e+01 -8.94336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34059e+04 -1.49049e+04 -1.22663e+05 3.06756e+04 -9.19871e+04 Temperature Pressure (bar) Constr. rmsd 3.00440e+02 -7.15178e+01 1.89252e-04 DD step 205834999 load imb.: force 22.2% Step Time Lambda 205835000 4116700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24365e+03 1.19258e+04 9.41985e+00 5.34326e+01 -8.92092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47416e+04 -1.52321e+04 -1.23950e+05 3.06278e+04 -9.33227e+04 Temperature Pressure (bar) Constr. rmsd 2.99972e+02 5.97888e+01 1.88118e-04 DD step 205839999 load imb.: force 20.7% Step Time Lambda 205840000 4116800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97574e+03 1.19995e+04 1.27193e+01 4.68587e+01 -8.91915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36422e+04 -1.50217e+04 -1.22820e+05 3.07004e+04 -9.21200e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 -6.27249e+01 1.95770e-04 DD step 205844999 load imb.: force 19.8% Step Time Lambda 205845000 4116900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13685e+03 1.19882e+04 1.19776e+01 5.11323e+01 -8.91398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44970e+04 -1.51684e+04 -1.23617e+05 3.05732e+04 -9.30439e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 -2.48115e+01 1.92036e-04 DD step 205849999 load imb.: force 20.2% Step Time Lambda 205850000 4117000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27561e+03 1.16759e+04 2.12225e+01 6.21818e+01 -8.94557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38620e+04 -1.50357e+04 -1.23318e+05 3.07726e+04 -9.25459e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 1.12885e+01 2.04054e-04 DD step 205854999 load imb.: force 23.6% Step Time Lambda 205855000 4117100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03916e+03 1.22489e+04 1.93370e+01 5.47458e+01 -8.85079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46154e+04 -1.50866e+04 -1.22848e+05 3.03855e+04 -9.24624e+04 Temperature Pressure (bar) Constr. rmsd 2.97599e+02 -1.35382e+01 1.90115e-04 DD step 205859999 load imb.: force 21.1% Step Time Lambda 205860000 4117200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04811e+03 1.16984e+04 1.77094e+01 9.06862e+01 -8.90428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36673e+04 -1.49073e+04 -1.22762e+05 3.07460e+04 -9.20164e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 5.29865e+01 1.95557e-04 DD step 205864999 load imb.: force 21.3% Step Time Lambda 205865000 4117300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93209e+03 1.18456e+04 5.10717e+00 5.84066e+01 -8.93978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37562e+04 -1.49333e+04 -1.23246e+05 3.05448e+04 -9.27014e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 -3.18886e+00 1.87577e-04 DD step 205869999 load imb.: force 21.1% Step Time Lambda 205870000 4117400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16793e+03 1.20815e+04 1.44414e+01 8.86160e+01 -8.90849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46829e+04 -1.52326e+04 -1.23648e+05 3.08356e+04 -9.28124e+04 Temperature Pressure (bar) Constr. rmsd 3.02007e+02 -6.46166e+01 1.94890e-04 DD step 205874999 load imb.: force 21.5% Step Time Lambda 205875000 4117500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01308e+03 1.18789e+04 1.76928e+01 7.70740e+01 -8.95390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36179e+04 -1.50768e+04 -1.23247e+05 3.04126e+04 -9.28342e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 -1.48516e+01 1.91965e-04 DD step 205879999 load imb.: force 19.6% Step Time Lambda 205880000 4117600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07613e+03 1.17388e+04 2.62451e+01 4.34115e+01 -8.88461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36100e+04 -1.50200e+04 -1.22592e+05 3.09259e+04 -9.16657e+04 Temperature Pressure (bar) Constr. rmsd 3.02892e+02 2.92759e+01 1.90037e-04 DD step 205884999 load imb.: force 21.6% Step Time Lambda 205885000 4117700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96002e+03 1.19526e+04 3.17999e+01 4.90584e+01 -8.90639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36761e+04 -1.50902e+04 -1.22837e+05 3.06923e+04 -9.21445e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 -5.04154e+01 2.04512e-04 DD step 205889999 load imb.: force 24.1% Step Time Lambda 205890000 4117800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26575e+03 1.16776e+04 2.20742e+01 5.31661e+01 -8.95135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27956e+04 -1.48720e+04 -1.22163e+05 3.11963e+04 -9.09663e+04 Temperature Pressure (bar) Constr. rmsd 3.05540e+02 -3.80687e+01 2.02756e-04 DD step 205894999 load imb.: force 22.4% Step Time Lambda 205895000 4117900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10648e+03 1.18719e+04 2.56888e+01 5.32822e+01 -8.99916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45225e+04 -1.50512e+04 -1.24508e+05 3.03624e+04 -9.41455e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 1.06852e+01 1.95144e-04 DD step 205899999 load imb.: force 20.3% Step Time Lambda 205900000 4118000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05560e+03 1.17793e+04 4.11216e+01 6.25521e+01 -8.90447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36598e+04 -1.49122e+04 -1.22678e+05 3.07005e+04 -9.19777e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 6.46004e+01 1.89193e-04 DD step 205904999 load imb.: force 19.3% Step Time Lambda 205905000 4118100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02292e+03 1.18979e+04 2.46938e+01 6.25706e+01 -8.90164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41385e+04 -1.51404e+04 -1.23287e+05 3.07118e+04 -9.25755e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 -2.72477e+00 1.96070e-04 DD step 205909999 load imb.: force 22.6% Step Time Lambda 205910000 4118200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83417e+03 1.19458e+04 2.65539e+01 6.00326e+01 -8.96022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33473e+04 -1.50001e+04 -1.23083e+05 3.04672e+04 -9.26159e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -2.48250e+00 1.88738e-04 DD step 205914999 load imb.: force 19.6% Step Time Lambda 205915000 4118300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94017e+03 1.16166e+04 2.44768e+01 7.08804e+01 -8.90011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33149e+04 -1.48923e+04 -1.22556e+05 3.05167e+04 -9.20394e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 3.39787e+01 2.00448e-04 DD step 205919999 load imb.: force 21.7% Step Time Lambda 205920000 4118400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20458e+03 1.18199e+04 1.85818e+01 6.56772e+01 -8.94490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31671e+04 -1.50876e+04 -1.22595e+05 3.08089e+04 -9.17859e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 -6.04592e+01 1.89795e-04 DD step 205924999 load imb.: force 21.2% Step Time Lambda 205925000 4118500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05804e+03 1.21318e+04 2.76774e+01 7.45210e+01 -8.93212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42549e+04 -1.50915e+04 -1.23376e+05 3.08772e+04 -9.24984e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 -3.18947e+00 1.96909e-04 DD step 205929999 load imb.: force 22.4% Step Time Lambda 205930000 4118600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02876e+03 1.18757e+04 2.09012e+01 5.09664e+01 -8.92463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42826e+04 -1.48663e+04 -1.23419e+05 3.06573e+04 -9.27617e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 -3.24807e+01 2.03076e-04 DD step 205934999 load imb.: force 22.2% Step Time Lambda 205935000 4118700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05317e+03 1.19701e+04 1.96714e+01 5.97915e+01 -8.96944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36424e+04 -1.50160e+04 -1.23250e+05 3.08003e+04 -9.24498e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 1.73884e+01 1.84651e-04 DD step 205939999 load imb.: force 21.7% Step Time Lambda 205940000 4118800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14582e+03 1.17545e+04 2.46555e+01 6.51967e+01 -8.99742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29489e+04 -1.49456e+04 -1.22878e+05 3.07956e+04 -9.20829e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 1.69284e+01 1.95844e-04 DD step 205944999 load imb.: force 22.8% Step Time Lambda 205945000 4118900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06319e+03 1.18277e+04 1.96597e+01 7.24744e+01 -8.98301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35182e+04 -1.49542e+04 -1.23319e+05 3.07101e+04 -9.26094e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 -4.65952e+01 2.05481e-04 DD step 205949999 load imb.: force 22.3% Step Time Lambda 205950000 4119000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08570e+03 1.19406e+04 1.65479e+01 7.93579e+01 -8.93880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45947e+04 -1.49686e+04 -1.23829e+05 3.09580e+04 -9.28711e+04 Temperature Pressure (bar) Constr. rmsd 3.03206e+02 3.90763e+01 2.05570e-04 DD step 205954999 load imb.: force 23.6% Step Time Lambda 205955000 4119100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12454e+03 1.19859e+04 6.26539e+00 4.54667e+01 -8.90487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38297e+04 -1.50650e+04 -1.22781e+05 3.03939e+04 -9.23874e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 -1.36499e+01 2.10259e-04 DD step 205959999 load imb.: force 20.3% Step Time Lambda 205960000 4119200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16873e+03 1.18582e+04 1.84923e+01 6.11182e+01 -8.90906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43780e+04 -1.50296e+04 -1.23392e+05 3.07117e+04 -9.26800e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 1.17606e+01 1.84734e-04 DD step 205964999 load imb.: force 22.1% Step Time Lambda 205965000 4119300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11756e+03 1.17574e+04 1.49556e+01 6.02692e+01 -8.96679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32658e+04 -1.49518e+04 -1.22935e+05 3.02862e+04 -9.26491e+04 Temperature Pressure (bar) Constr. rmsd 2.96626e+02 -2.77100e+01 1.92619e-04 DD step 205969999 load imb.: force 20.9% Step Time Lambda 205970000 4119400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00885e+03 1.18793e+04 1.81336e+01 5.79780e+01 -8.93283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39711e+04 -1.49906e+04 -1.23326e+05 3.06011e+04 -9.27247e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 8.67276e+01 1.93669e-04 DD step 205974999 load imb.: force 21.3% Step Time Lambda 205975000 4119500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83158e+03 1.20638e+04 1.44609e+01 5.43025e+01 -8.95191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39428e+04 -1.49678e+04 -1.23465e+05 3.14383e+04 -9.20271e+04 Temperature Pressure (bar) Constr. rmsd 3.07910e+02 -1.21567e+02 2.01123e-04 DD step 205979999 load imb.: force 24.3% Step Time Lambda 205980000 4119600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91100e+03 1.17884e+04 1.83645e+01 8.02720e+01 -9.00274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35304e+04 -1.49747e+04 -1.23735e+05 3.05150e+04 -9.32195e+04 Temperature Pressure (bar) Constr. rmsd 2.98867e+02 -6.02197e+01 1.80430e-04 DD step 205984999 load imb.: force 23.4% Step Time Lambda 205985000 4119700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08457e+03 1.19288e+04 2.60733e+01 8.10624e+01 -8.95277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45056e+04 -1.51154e+04 -1.24028e+05 3.02629e+04 -9.37653e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 3.46966e+01 1.83742e-04 DD step 205989999 load imb.: force 23.2% Step Time Lambda 205990000 4119800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06883e+03 1.18515e+04 1.89557e+01 6.68424e+01 -8.92677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41522e+04 -1.50123e+04 -1.23426e+05 3.06749e+04 -9.27513e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 2.11834e+01 2.07522e-04 DD step 205994999 load imb.: force 21.8% Step Time Lambda 205995000 4119900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96476e+03 1.21309e+04 1.89345e+01 5.46859e+01 -8.90214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42265e+04 -1.52642e+04 -1.23343e+05 3.00268e+04 -9.33161e+04 Temperature Pressure (bar) Constr. rmsd 2.94086e+02 2.37677e+01 1.93795e-04 DD step 205999999 load imb.: force 21.1% Step Time Lambda 206000000 4120000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90862e+03 1.18316e+04 3.12244e+01 5.90432e+01 -8.94083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35191e+04 -1.48519e+04 -1.22949e+05 3.06868e+04 -9.22620e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 -6.80886e+01 1.96155e-04 DD step 206004999 load imb.: force 23.8% Step Time Lambda 206005000 4120100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98835e+03 1.18304e+04 3.08600e+01 6.05168e+01 -8.92134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41538e+04 -1.50312e+04 -1.23488e+05 3.11610e+04 -9.23273e+04 Temperature Pressure (bar) Constr. rmsd 3.05194e+02 9.85181e+01 2.04541e-04 DD step 206009999 load imb.: force 22.0% Step Time Lambda 206010000 4120200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93265e+03 1.19421e+04 1.70840e+01 5.35106e+01 -8.94085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40019e+04 -1.50052e+04 -1.23470e+05 3.08246e+04 -9.26456e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 -1.46494e+02 1.92601e-04 DD step 206014999 load imb.: force 19.8% Step Time Lambda 206015000 4120300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27548e+03 1.18278e+04 2.30498e+01 4.75741e+01 -8.89096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40632e+04 -1.50698e+04 -1.22869e+05 3.05642e+04 -9.23044e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 1.03114e+01 1.90900e-04 DD step 206019999 load imb.: force 20.2% Step Time Lambda 206020000 4120400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05293e+03 1.20476e+04 1.36066e+01 9.40983e+01 -8.89683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47789e+04 -1.51464e+04 -1.23685e+05 3.06587e+04 -9.30267e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 4.87140e+01 1.86690e-04 DD step 206024999 load imb.: force 21.5% Step Time Lambda 206025000 4120500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95211e+03 1.20586e+04 1.97235e+01 6.02271e+01 -8.86034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41520e+04 -1.51320e+04 -1.22797e+05 3.06731e+04 -9.21237e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 2.89494e+01 2.14662e-04 DD step 206029999 load imb.: force 20.4% Step Time Lambda 206030000 4120600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07016e+03 1.19226e+04 3.50793e+01 6.92527e+01 -8.92326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40060e+04 -1.50915e+04 -1.23233e+05 3.08005e+04 -9.24326e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 -4.04362e+01 1.99338e-04 DD step 206034999 load imb.: force 24.7% Step Time Lambda 206035000 4120700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19987e+03 1.17557e+04 8.32836e+00 4.86003e+01 -8.94006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35383e+04 -1.49304e+04 -1.22857e+05 3.06188e+04 -9.22380e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 -1.60536e+01 1.95676e-04 DD step 206039999 load imb.: force 23.6% Step Time Lambda 206040000 4120800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01809e+03 1.16842e+04 1.05043e+01 6.64885e+01 -8.96825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36850e+04 -1.49190e+04 -1.23507e+05 3.08618e+04 -9.26455e+04 Temperature Pressure (bar) Constr. rmsd 3.02264e+02 -2.64513e+01 2.04459e-04 DD step 206044999 load imb.: force 22.3% Step Time Lambda 206045000 4120900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01108e+03 1.16819e+04 1.27144e+01 6.71970e+01 -8.88451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36723e+04 -1.49956e+04 -1.22740e+05 3.10715e+04 -9.16687e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 6.42512e+01 1.93934e-04 DD step 206049999 load imb.: force 24.5% Step Time Lambda 206050000 4121000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99884e+03 1.17586e+04 1.24406e+01 4.21917e+01 -8.88071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40172e+04 -1.50787e+04 -1.23091e+05 3.02975e+04 -9.27934e+04 Temperature Pressure (bar) Constr. rmsd 2.96737e+02 1.09470e+02 1.96398e-04 DD step 206054999 load imb.: force 21.7% Step Time Lambda 206055000 4121100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83173e+03 1.21313e+04 1.87298e+01 5.81489e+01 -8.92610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39039e+04 -1.48605e+04 -1.22985e+05 3.03036e+04 -9.26818e+04 Temperature Pressure (bar) Constr. rmsd 2.96797e+02 1.80984e+01 1.96112e-04 DD step 206059999 load imb.: force 26.8% Step Time Lambda 206060000 4121200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13604e+03 1.20085e+04 1.39093e+01 7.43745e+01 -8.85276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43619e+04 -1.50736e+04 -1.22730e+05 3.03422e+04 -9.23881e+04 Temperature Pressure (bar) Constr. rmsd 2.97175e+02 1.25776e+01 2.03005e-04 DD step 206064999 load imb.: force 26.4% Step Time Lambda 206065000 4121300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87291e+03 1.18994e+04 1.30024e+01 4.99357e+01 -8.92635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39649e+04 -1.49694e+04 -1.23363e+05 3.13138e+04 -9.20488e+04 Temperature Pressure (bar) Constr. rmsd 3.06691e+02 -1.96620e+01 1.98292e-04 DD step 206069999 load imb.: force 22.5% Step Time Lambda 206070000 4121400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97660e+03 1.17703e+04 1.93037e+01 6.17770e+01 -8.89748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34602e+04 -1.49904e+04 -1.22597e+05 3.03572e+04 -9.22402e+04 Temperature Pressure (bar) Constr. rmsd 2.97321e+02 2.33112e+01 1.98059e-04 DD step 206074999 load imb.: force 22.7% Step Time Lambda 206075000 4121500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96929e+03 1.19303e+04 1.50741e+01 6.60494e+01 -8.96691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.50073e+04 -1.24127e+05 3.09228e+04 -9.32045e+04 Temperature Pressure (bar) Constr. rmsd 3.02861e+02 9.28174e+01 1.86916e-04 DD step 206079999 load imb.: force 22.0% Step Time Lambda 206080000 4121600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14202e+03 1.18723e+04 1.60344e+01 5.89329e+01 -8.89659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42064e+04 -1.51299e+04 -1.23213e+05 3.00636e+04 -9.31492e+04 Temperature Pressure (bar) Constr. rmsd 2.94447e+02 7.90446e+00 1.95224e-04 DD step 206084999 load imb.: force 19.0% Step Time Lambda 206085000 4121700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98969e+03 1.19089e+04 1.87834e+01 4.21194e+01 -8.85949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38819e+04 -1.48688e+04 -1.22386e+05 3.04864e+04 -9.18997e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 1.41488e+01 2.05558e-04 DD step 206089999 load imb.: force 25.8% Step Time Lambda 206090000 4121800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15291e+03 1.16853e+04 2.13099e+01 5.69502e+01 -8.92790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43570e+04 -1.50980e+04 -1.23817e+05 3.06144e+04 -9.32030e+04 Temperature Pressure (bar) Constr. rmsd 2.99841e+02 5.59217e+01 2.02093e-04 DD step 206094999 load imb.: force 23.0% Step Time Lambda 206095000 4121900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25711e+03 1.17841e+04 1.93210e+01 5.85464e+01 -8.90706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45530e+04 -1.50359e+04 -1.23540e+05 3.08281e+04 -9.27124e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 1.39769e+01 2.05485e-04 DD step 206099999 load imb.: force 24.6% Step Time Lambda 206100000 4122000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96231e+03 1.20150e+04 2.70889e+01 3.79307e+01 -8.93098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43887e+04 -1.51859e+04 -1.23842e+05 3.05476e+04 -9.32945e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 -2.14284e+01 1.96633e-04 DD step 206104999 load imb.: force 24.1% Step Time Lambda 206105000 4122100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99025e+03 1.21373e+04 3.90317e+01 4.45588e+01 -8.88892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44241e+04 -1.51562e+04 -1.23258e+05 3.13206e+04 -9.19377e+04 Temperature Pressure (bar) Constr. rmsd 3.06757e+02 -3.77894e+01 2.07519e-04 DD step 206109999 load imb.: force 21.5% Step Time Lambda 206110000 4122200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13869e+03 1.17524e+04 2.46838e+01 6.83567e+01 -8.92680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35334e+04 -1.49426e+04 -1.22760e+05 3.05849e+04 -9.21750e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 5.81210e+01 1.88670e-04 DD step 206114999 load imb.: force 22.6% Step Time Lambda 206115000 4122300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89183e+03 1.18418e+04 2.33386e+01 5.87344e+01 -8.94562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33563e+04 -1.48887e+04 -1.22885e+05 3.08191e+04 -9.20663e+04 Temperature Pressure (bar) Constr. rmsd 3.01846e+02 6.00991e+01 1.96280e-04 DD step 206119999 load imb.: force 24.5% Step Time Lambda 206120000 4122400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98892e+03 1.19391e+04 1.50853e+01 6.81062e+01 -8.92765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43290e+04 -1.50195e+04 -1.23614e+05 3.04415e+04 -9.31722e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 -5.54290e+01 1.88003e-04 DD step 206124999 load imb.: force 22.2% Step Time Lambda 206125000 4122500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07065e+03 1.21070e+04 2.72907e+01 6.43177e+01 -8.87455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43184e+04 -1.51844e+04 -1.22979e+05 3.07139e+04 -9.22650e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 5.25290e+01 2.00022e-04 DD step 206129999 load imb.: force 19.1% Step Time Lambda 206130000 4122600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03480e+03 1.20023e+04 1.75600e+01 6.37131e+01 -8.87589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46945e+04 -1.52550e+04 -1.23590e+05 3.09339e+04 -9.26561e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 -2.40123e+01 1.94706e-04 DD step 206134999 load imb.: force 22.1% Step Time Lambda 206135000 4122700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15503e+03 1.19456e+04 1.68738e+01 6.61702e+01 -8.91769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42626e+04 -1.51000e+04 -1.23356e+05 3.07437e+04 -9.26121e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 -9.43519e+00 2.00703e-04 DD step 206139999 load imb.: force 22.3% Step Time Lambda 206140000 4122800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04128e+03 1.20856e+04 9.58872e+00 5.82198e+01 -8.91841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45751e+04 -1.51540e+04 -1.23719e+05 3.06890e+04 -9.30295e+04 Temperature Pressure (bar) Constr. rmsd 3.00571e+02 3.05696e+01 2.09717e-04 DD step 206144999 load imb.: force 27.1% Step Time Lambda 206145000 4122900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96163e+03 1.19844e+04 1.26961e+01 4.18218e+01 -8.95025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42770e+04 -1.50521e+04 -1.23831e+05 3.11805e+04 -9.26506e+04 Temperature Pressure (bar) Constr. rmsd 3.05385e+02 4.51351e+01 2.00232e-04 DD step 206149999 load imb.: force 25.6% Step Time Lambda 206150000 4123000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02668e+03 1.19993e+04 1.13794e+01 7.48126e+01 -8.93271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42975e+04 -1.49824e+04 -1.23495e+05 3.08011e+04 -9.26937e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 8.45251e+01 1.97768e-04 DD step 206154999 load imb.: force 23.6% Step Time Lambda 206155000 4123100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17392e+03 1.19694e+04 2.06462e+01 6.15202e+01 -8.86708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36976e+04 -1.50376e+04 -1.22180e+05 3.01483e+04 -9.20322e+04 Temperature Pressure (bar) Constr. rmsd 2.95276e+02 4.41297e+01 1.90809e-04 DD step 206159999 load imb.: force 20.4% Step Time Lambda 206160000 4123200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05906e+03 1.20601e+04 1.23309e+01 5.10835e+01 -8.92062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39009e+04 -1.50074e+04 -1.22932e+05 3.02004e+04 -9.27316e+04 Temperature Pressure (bar) Constr. rmsd 2.95786e+02 2.98222e+00 1.94595e-04 DD step 206164999 load imb.: force 18.8% Step Time Lambda 206165000 4123300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03949e+03 1.17392e+04 1.94661e+01 5.66387e+01 -8.94216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37719e+04 -1.48927e+04 -1.23231e+05 3.08496e+04 -9.23818e+04 Temperature Pressure (bar) Constr. rmsd 3.02144e+02 2.06412e+01 1.98051e-04 DD step 206169999 load imb.: force 19.9% Step Time Lambda 206170000 4123400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02333e+03 1.21052e+04 1.59387e+01 5.18357e+01 -8.94614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40976e+04 -1.49675e+04 -1.23330e+05 3.09425e+04 -9.23876e+04 Temperature Pressure (bar) Constr. rmsd 3.03054e+02 1.12775e+01 2.13266e-04 DD step 206174999 load imb.: force 22.7% Step Time Lambda 206175000 4123500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27624e+03 1.19706e+04 9.03757e+00 4.92000e+01 -8.90349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45723e+04 -1.52235e+04 -1.23526e+05 3.11756e+04 -9.23500e+04 Temperature Pressure (bar) Constr. rmsd 3.05337e+02 -1.75917e+01 2.01244e-04 DD step 206179999 load imb.: force 23.8% Step Time Lambda 206180000 4123600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98922e+03 1.18421e+04 2.91178e+01 5.87336e+01 -8.92285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38292e+04 -1.49243e+04 -1.23063e+05 3.05859e+04 -9.24769e+04 Temperature Pressure (bar) Constr. rmsd 2.99561e+02 -1.71043e+02 2.07123e-04 DD step 206184999 load imb.: force 24.1% Step Time Lambda 206185000 4123700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14233e+03 1.17394e+04 1.50699e+01 3.84066e+01 -8.92410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35105e+04 -1.48629e+04 -1.22679e+05 3.06563e+04 -9.20230e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 1.02132e+02 2.04968e-04 DD step 206189999 load imb.: force 23.6% Step Time Lambda 206190000 4123800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26379e+03 1.19609e+04 1.86753e+01 7.26238e+01 -8.88686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48249e+04 -1.51777e+04 -1.23555e+05 3.11110e+04 -9.24443e+04 Temperature Pressure (bar) Constr. rmsd 3.04704e+02 6.29855e+01 2.01649e-04 DD step 206194999 load imb.: force 22.6% Step Time Lambda 206195000 4123900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05811e+03 1.16814e+04 1.64118e+01 7.16671e+01 -8.96705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40391e+04 -1.49677e+04 -1.23850e+05 3.06858e+04 -9.31639e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 5.09261e+01 1.98543e-04 DD step 206199999 load imb.: force 23.5% Step Time Lambda 206200000 4124000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97214e+03 1.20006e+04 2.21075e+01 5.16860e+01 -8.91082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37384e+04 -1.49762e+04 -1.22776e+05 3.11745e+04 -9.16017e+04 Temperature Pressure (bar) Constr. rmsd 3.05327e+02 -3.67560e+00 2.02190e-04 DD step 206204999 load imb.: force 22.9% Step Time Lambda 206205000 4124100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09329e+03 1.18607e+04 2.36868e+01 5.53033e+01 -8.92828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41976e+04 -1.49540e+04 -1.23401e+05 3.08047e+04 -9.25967e+04 Temperature Pressure (bar) Constr. rmsd 3.01704e+02 1.30496e+02 1.97110e-04 DD step 206209999 load imb.: force 23.5% Step Time Lambda 206210000 4124200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03170e+03 1.19698e+04 1.91658e+01 6.41664e+01 -8.90480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42309e+04 -1.50448e+04 -1.23239e+05 3.00916e+04 -9.31474e+04 Temperature Pressure (bar) Constr. rmsd 2.94720e+02 -3.97402e+01 1.90789e-04 DD step 206214999 load imb.: force 22.2% Step Time Lambda 206215000 4124300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98616e+03 1.18546e+04 1.69514e+01 7.55971e+01 -8.90034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36567e+04 -1.49637e+04 -1.22690e+05 3.08255e+04 -9.18650e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 -9.40082e+00 1.92289e-04 DD step 206219999 load imb.: force 21.4% Step Time Lambda 206220000 4124400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85410e+03 1.19796e+04 2.27592e+01 6.74376e+01 -8.90822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37303e+04 -1.49110e+04 -1.22800e+05 3.06749e+04 -9.21248e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -6.97145e+01 1.93208e-04 DD step 206224999 load imb.: force 20.3% Step Time Lambda 206225000 4124500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12629e+03 1.18238e+04 1.90486e+01 5.95360e+01 -8.98629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36005e+04 -1.50012e+04 -1.23436e+05 3.07580e+04 -9.26780e+04 Temperature Pressure (bar) Constr. rmsd 3.01247e+02 -6.01969e+01 1.98550e-04 DD step 206229999 load imb.: force 23.0% Step Time Lambda 206230000 4124600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00627e+03 1.19639e+04 1.17638e+01 5.55666e+01 -8.96465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37192e+04 -1.50812e+04 -1.23409e+05 3.05754e+04 -9.28339e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 -4.42270e+01 1.92925e-04 DD step 206234999 load imb.: force 22.9% Step Time Lambda 206235000 4124700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91964e+03 1.21231e+04 1.66595e+01 6.60139e+01 -8.92312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43077e+04 -1.50766e+04 -1.23490e+05 3.05394e+04 -9.29506e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 -4.25445e+01 1.92621e-04 DD step 206239999 load imb.: force 19.2% Step Time Lambda 206240000 4124800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17192e+03 1.19808e+04 1.38377e+01 5.15331e+01 -8.98555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37369e+04 -1.51295e+04 -1.23504e+05 3.09454e+04 -9.25584e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 5.16200e+01 2.05224e-04 DD step 206244999 load imb.: force 21.2% Step Time Lambda 206245000 4124900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92070e+03 1.17608e+04 1.77184e+01 6.90198e+01 -8.94115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36416e+04 -1.48554e+04 -1.23140e+05 3.06991e+04 -9.24412e+04 Temperature Pressure (bar) Constr. rmsd 3.00670e+02 8.82728e+01 1.98525e-04 DD step 206249999 load imb.: force 21.1% Step Time Lambda 206250000 4125000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19608e+03 1.18297e+04 1.60590e+01 7.80771e+01 -8.95679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32987e+04 -1.51814e+04 -1.22928e+05 3.04791e+04 -9.24490e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 -1.43490e+02 2.04824e-04 DD step 206254999 load imb.: force 21.9% Step Time Lambda 206255000 4125100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90987e+03 1.20341e+04 2.31618e+01 7.57650e+01 -8.91144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40779e+04 -1.50989e+04 -1.23248e+05 3.11812e+04 -9.20671e+04 Temperature Pressure (bar) Constr. rmsd 3.05392e+02 7.30374e+01 2.02072e-04 DD step 206259999 load imb.: force 24.2% Step Time Lambda 206260000 4125200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01835e+03 1.17882e+04 1.69464e+01 7.85239e+01 -8.88461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36924e+04 -1.50036e+04 -1.22640e+05 3.08245e+04 -9.18155e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 -6.27782e+01 1.95054e-04 DD step 206264999 load imb.: force 22.8% Step Time Lambda 206265000 4125300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16736e+03 1.19387e+04 1.49149e+01 5.73173e+01 -8.91551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38993e+04 -1.50474e+04 -1.22924e+05 3.08705e+04 -9.20530e+04 Temperature Pressure (bar) Constr. rmsd 3.02349e+02 3.05023e+01 1.90688e-04 DD step 206269999 load imb.: force 22.0% Step Time Lambda 206270000 4125400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02114e+03 1.19985e+04 1.56573e+01 5.62730e+01 -8.91109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39464e+04 -1.49771e+04 -1.22943e+05 3.05336e+04 -9.24093e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 -1.26248e+02 2.01811e-04 DD step 206274999 load imb.: force 21.8% Step Time Lambda 206275000 4125500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16030e+03 1.19647e+04 2.26946e+01 6.46410e+01 -8.96681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38233e+04 -1.49691e+04 -1.23248e+05 3.10186e+04 -9.22294e+04 Temperature Pressure (bar) Constr. rmsd 3.03800e+02 -5.97064e+00 1.94029e-04 Writing checkpoint, step 206276185 at Wed Apr 8 10:52:38 2015 DD step 206279999 load imb.: force 22.5% Step Time Lambda 206280000 4125600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15645e+03 1.19076e+04 2.23135e+01 5.57857e+01 -8.90074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41798e+04 -1.50169e+04 -1.23062e+05 3.05200e+04 -9.25420e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 3.77734e+01 1.98079e-04 DD step 206284999 load imb.: force 22.7% Step Time Lambda 206285000 4125700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03897e+03 1.20280e+04 7.45957e+00 5.99930e+01 -8.88600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44331e+04 -1.51224e+04 -1.23281e+05 3.02726e+04 -9.30086e+04 Temperature Pressure (bar) Constr. rmsd 2.96494e+02 -6.58108e+01 1.99301e-04 DD step 206289999 load imb.: force 21.2% Step Time Lambda 206290000 4125800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15834e+03 1.20925e+04 3.10859e+01 5.53731e+01 -8.94744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.51550e+04 -1.23915e+05 3.04031e+04 -9.35119e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 9.87490e+01 1.98102e-04 DD step 206294999 load imb.: force 19.1% Step Time Lambda 206295000 4125900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99991e+03 1.19031e+04 1.31137e+01 4.32632e+01 -8.94857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40052e+04 -1.50312e+04 -1.23563e+05 3.02757e+04 -9.32870e+04 Temperature Pressure (bar) Constr. rmsd 2.96524e+02 -2.06340e+01 2.00961e-04 DD step 206299999 load imb.: force 21.6% Step Time Lambda 206300000 4126000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25899e+03 1.18210e+04 1.95809e+01 6.32785e+01 -8.99238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38295e+04 -1.50271e+04 -1.23618e+05 3.08721e+04 -9.27455e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 -1.54525e+01 1.93443e-04 DD step 206304999 load imb.: force 23.7% Step Time Lambda 206305000 4126100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15682e+03 1.18665e+04 1.94891e+01 7.81154e+01 -8.93143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35307e+04 -1.49446e+04 -1.22669e+05 3.02367e+04 -9.24319e+04 Temperature Pressure (bar) Constr. rmsd 2.96142e+02 -3.41297e+01 1.89474e-04 DD step 206309999 load imb.: force 24.1% Step Time Lambda 206310000 4126200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83815e+03 1.18818e+04 2.73000e+01 4.29085e+01 -8.87599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41139e+04 -1.49770e+04 -1.23061e+05 3.11816e+04 -9.18790e+04 Temperature Pressure (bar) Constr. rmsd 3.05396e+02 -9.93523e+00 2.15612e-04 DD step 206314999 load imb.: force 23.5% Step Time Lambda 206315000 4126300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89038e+03 1.17835e+04 2.17436e+01 5.78583e+01 -8.93216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39417e+04 -1.49136e+04 -1.23423e+05 3.02438e+04 -9.31796e+04 Temperature Pressure (bar) Constr. rmsd 2.96211e+02 -1.04496e+01 1.89186e-04 DD step 206319999 load imb.: force 23.4% Step Time Lambda 206320000 4126400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08987e+03 1.20068e+04 1.52346e+01 5.83952e+01 -8.93288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44387e+04 -1.50275e+04 -1.23625e+05 3.10441e+04 -9.25806e+04 Temperature Pressure (bar) Constr. rmsd 3.04049e+02 1.39827e+01 2.09478e-04 DD step 206324999 load imb.: force 19.2% Step Time Lambda 206325000 4126500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11545e+03 1.16840e+04 2.13210e+01 4.97743e+01 -8.98201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32103e+04 -1.49411e+04 -1.23101e+05 3.06973e+04 -9.24036e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 1.12984e+01 1.96987e-04 DD step 206329999 load imb.: force 23.7% Step Time Lambda 206330000 4126600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09760e+03 1.19116e+04 1.17947e+01 7.56520e+01 -8.92216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44784e+04 -1.51106e+04 -1.23714e+05 3.09467e+04 -9.27672e+04 Temperature Pressure (bar) Constr. rmsd 3.03096e+02 -1.50613e+01 1.83096e-04 DD step 206334999 load imb.: force 21.4% Step Time Lambda 206335000 4126700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97777e+03 1.19622e+04 2.69917e+01 4.01189e+01 -8.87055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35270e+04 -1.50074e+04 -1.22233e+05 3.02355e+04 -9.19973e+04 Temperature Pressure (bar) Constr. rmsd 2.96130e+02 1.28353e+01 1.99553e-04 DD step 206339999 load imb.: force 19.6% Step Time Lambda 206340000 4126800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84713e+03 1.17368e+04 2.71082e+01 6.71542e+01 -8.95089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37375e+04 -1.49406e+04 -1.23509e+05 3.12754e+04 -9.22334e+04 Temperature Pressure (bar) Constr. rmsd 3.06315e+02 1.84923e+01 1.93942e-04 DD step 206344999 load imb.: force 23.7% Step Time Lambda 206345000 4126900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16660e+03 1.19776e+04 2.34531e+01 5.76705e+01 -8.93230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38059e+04 -1.48620e+04 -1.22766e+05 3.05412e+04 -9.22244e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 6.66600e-01 1.95049e-04 DD step 206349999 load imb.: force 21.8% Step Time Lambda 206350000 4127000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06394e+03 1.18289e+04 2.87580e+01 6.62065e+01 -8.96529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37638e+04 -1.49366e+04 -1.23365e+05 3.04178e+04 -9.29477e+04 Temperature Pressure (bar) Constr. rmsd 2.97915e+02 -4.58309e+00 1.94799e-04 DD step 206354999 load imb.: force 21.2% Step Time Lambda 206355000 4127100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07179e+03 1.19698e+04 2.61754e+01 6.33563e+01 -8.91506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45289e+04 -1.49745e+04 -1.23523e+05 3.05734e+04 -9.29494e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 9.17053e+01 1.95479e-04 DD step 206359999 load imb.: force 19.0% Step Time Lambda 206360000 4127200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06412e+03 1.19489e+04 2.09750e+01 6.21042e+01 -8.91317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37894e+04 -1.50295e+04 -1.22855e+05 3.09042e+04 -9.19504e+04 Temperature Pressure (bar) Constr. rmsd 3.02680e+02 2.07820e+01 2.08849e-04 DD step 206364999 load imb.: force 20.3% Step Time Lambda 206365000 4127300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19457e+03 1.18101e+04 3.21124e+01 6.33425e+01 -8.97106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37441e+04 -1.50909e+04 -1.23445e+05 3.02499e+04 -9.31956e+04 Temperature Pressure (bar) Constr. rmsd 2.96271e+02 -4.51752e+01 1.92179e-04 DD step 206369999 load imb.: force 22.8% Step Time Lambda 206370000 4127400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90975e+03 1.19591e+04 2.45827e+01 5.78261e+01 -8.94493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45749e+04 -1.50832e+04 -1.24156e+05 3.06986e+04 -9.34576e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 3.92385e+01 2.12182e-04 DD step 206374999 load imb.: force 22.8% Step Time Lambda 206375000 4127500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07519e+03 1.16630e+04 2.89604e+01 4.80865e+01 -8.95496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32071e+04 -1.49887e+04 -1.22930e+05 3.04932e+04 -9.24370e+04 Temperature Pressure (bar) Constr. rmsd 2.98654e+02 -2.47309e+01 1.98306e-04 DD step 206379999 load imb.: force 21.9% Step Time Lambda 206380000 4127600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06089e+03 1.20791e+04 2.90177e+01 5.88730e+01 -8.96689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.52307e+04 -1.24058e+05 3.01884e+04 -9.38699e+04 Temperature Pressure (bar) Constr. rmsd 2.95669e+02 8.14207e+01 1.90973e-04 DD step 206384999 load imb.: force 21.3% Step Time Lambda 206385000 4127700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00323e+03 1.19055e+04 2.24614e+01 6.29048e+01 -8.92525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44594e+04 -1.51689e+04 -1.23887e+05 3.02939e+04 -9.35927e+04 Temperature Pressure (bar) Constr. rmsd 2.96702e+02 5.58799e+01 1.89462e-04 DD step 206389999 load imb.: force 21.2% Step Time Lambda 206390000 4127800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92107e+03 1.19650e+04 2.61593e+01 4.54913e+01 -8.96084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33812e+04 -1.48897e+04 -1.22922e+05 3.05896e+04 -9.23319e+04 Temperature Pressure (bar) Constr. rmsd 2.99598e+02 -2.42901e+01 2.05116e-04 DD step 206394999 load imb.: force 23.1% Step Time Lambda 206395000 4127900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15175e+03 1.17990e+04 1.83288e+01 8.09536e+01 -8.87309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.51277e+04 -1.22723e+05 3.02312e+04 -9.24917e+04 Temperature Pressure (bar) Constr. rmsd 2.96088e+02 1.91127e+01 1.96403e-04 DD step 206399999 load imb.: force 20.9% Step Time Lambda 206400000 4128000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09128e+03 1.20534e+04 3.19266e+01 6.54214e+01 -8.91649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46461e+04 -1.52964e+04 -1.23865e+05 3.04691e+04 -9.33963e+04 Temperature Pressure (bar) Constr. rmsd 2.98418e+02 -9.63115e+00 2.04806e-04 DD step 206404999 load imb.: force 21.3% Step Time Lambda 206405000 4128100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10681e+03 1.20323e+04 1.49232e+01 8.69134e+01 -8.94212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45009e+04 -1.51488e+04 -1.23830e+05 3.05127e+04 -9.33171e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 9.54508e+01 1.89571e-04 DD step 206409999 load imb.: force 22.2% Step Time Lambda 206410000 4128200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20780e+03 1.19723e+04 1.57654e+01 6.51920e+01 -8.90087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37314e+04 -1.51649e+04 -1.22644e+05 3.08557e+04 -9.17882e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 -1.13128e+01 1.94795e-04 DD step 206414999 load imb.: force 20.7% Step Time Lambda 206415000 4128300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98702e+03 1.19312e+04 2.42718e+01 4.38480e+01 -8.89838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42694e+04 -1.49021e+04 -1.23169e+05 3.08071e+04 -9.23618e+04 Temperature Pressure (bar) Constr. rmsd 3.01728e+02 4.56268e+01 2.03527e-04 DD step 206419999 load imb.: force 23.1% Step Time Lambda 206420000 4128400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21404e+03 1.20306e+04 4.43278e+00 5.85546e+01 -8.86211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46418e+04 -1.52208e+04 -1.23176e+05 3.08034e+04 -9.23727e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 -2.01143e+01 1.90670e-04 DD step 206424999 load imb.: force 23.2% Step Time Lambda 206425000 4128500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04123e+03 1.20170e+04 1.21872e+01 5.52872e+01 -8.93333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40971e+04 -1.51967e+04 -1.23501e+05 3.07589e+04 -9.27425e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 -9.27650e-01 2.07844e-04 DD step 206429999 load imb.: force 20.4% Step Time Lambda 206430000 4128600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20765e+03 1.20253e+04 1.33059e+01 5.96845e+01 -8.93916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38570e+04 -1.50897e+04 -1.23032e+05 3.06519e+04 -9.23805e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 -4.35920e+01 1.92970e-04 DD step 206434999 load imb.: force 22.4% Step Time Lambda 206435000 4128700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12470e+03 1.17754e+04 2.35803e+01 6.00315e+01 -8.90373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38085e+04 -1.50140e+04 -1.22876e+05 3.07891e+04 -9.20870e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 -2.57585e+01 1.93240e-04 DD step 206439999 load imb.: force 24.7% Step Time Lambda 206440000 4128800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20455e+03 1.18909e+04 3.24330e+01 6.69349e+01 -8.95025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.50713e+04 -1.23883e+05 3.04392e+04 -9.34438e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 3.80701e+01 1.94910e-04 DD step 206444999 load imb.: force 23.6% Step Time Lambda 206445000 4128900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05752e+03 1.20733e+04 1.86057e+01 4.92384e+01 -8.87368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42291e+04 -1.51386e+04 -1.22906e+05 3.07645e+04 -9.21414e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 -1.03908e+02 1.99817e-04 DD step 206449999 load imb.: force 21.4% Step Time Lambda 206450000 4129000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96462e+03 1.19780e+04 2.00911e+01 6.82782e+01 -8.90393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39843e+04 -1.50039e+04 -1.22996e+05 3.02228e+04 -9.27737e+04 Temperature Pressure (bar) Constr. rmsd 2.96006e+02 -1.01211e+01 2.00202e-04 DD step 206454999 load imb.: force 21.2% Step Time Lambda 206455000 4129100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95478e+03 1.20481e+04 1.14762e+01 6.34328e+01 -8.96119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37212e+04 -1.50734e+04 -1.23329e+05 3.02599e+04 -9.30689e+04 Temperature Pressure (bar) Constr. rmsd 2.96369e+02 -7.07267e+01 1.96188e-04 DD step 206459999 load imb.: force 20.9% Step Time Lambda 206460000 4129200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02893e+03 1.19947e+04 1.36026e+01 7.18681e+01 -8.87964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40594e+04 -1.49643e+04 -1.22711e+05 3.03986e+04 -9.23125e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 3.99345e+01 1.98136e-04 DD step 206464999 load imb.: force 20.5% Step Time Lambda 206465000 4129300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98754e+03 1.20436e+04 1.45929e+01 5.27995e+01 -8.90285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46968e+04 -1.52319e+04 -1.23859e+05 3.06069e+04 -9.32517e+04 Temperature Pressure (bar) Constr. rmsd 2.99768e+02 6.54407e+01 1.89846e-04 DD step 206469999 load imb.: force 20.7% Step Time Lambda 206470000 4129400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23984e+03 1.17467e+04 1.77570e+01 5.29070e+01 -8.93595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36538e+04 -1.49392e+04 -1.22895e+05 3.05222e+04 -9.23731e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 9.29922e+01 1.86100e-04 DD step 206474999 load imb.: force 20.1% Step Time Lambda 206475000 4129500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10784e+03 1.19328e+04 2.22466e+01 5.55541e+01 -8.94724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38739e+04 -1.51038e+04 -1.23332e+05 3.09548e+04 -9.23768e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 -2.41620e+01 2.11767e-04 DD step 206479999 load imb.: force 24.5% Step Time Lambda 206480000 4129600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13133e+03 1.18815e+04 2.02691e+01 7.73192e+01 -8.95555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42285e+04 -1.49766e+04 -1.23650e+05 3.05487e+04 -9.31016e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 2.86335e+01 1.89804e-04 DD step 206484999 load imb.: force 21.3% Step Time Lambda 206485000 4129700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08110e+03 1.19198e+04 2.57689e+01 6.50762e+01 -8.86676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42838e+04 -1.51194e+04 -1.22979e+05 3.04277e+04 -9.25513e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 -1.02518e+02 1.87146e-04 DD step 206489999 load imb.: force 20.7% Step Time Lambda 206490000 4129800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88695e+03 1.19072e+04 2.29061e+01 5.90254e+01 -8.94259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42657e+04 -1.48727e+04 -1.23688e+05 3.10209e+04 -9.26674e+04 Temperature Pressure (bar) Constr. rmsd 3.03822e+02 9.78123e+01 2.01922e-04 DD step 206494999 load imb.: force 23.7% Step Time Lambda 206495000 4129900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19100e+03 1.19644e+04 1.53859e+01 4.30307e+01 -8.94383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47436e+04 -1.51185e+04 -1.24087e+05 3.08050e+04 -9.32815e+04 Temperature Pressure (bar) Constr. rmsd 3.01708e+02 9.43435e+01 2.02966e-04 DD step 206499999 load imb.: force 24.5% Step Time Lambda 206500000 4130000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01787e+03 1.18798e+04 1.46171e+01 6.22074e+01 -8.91071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43255e+04 -1.50095e+04 -1.23468e+05 3.08617e+04 -9.26060e+04 Temperature Pressure (bar) Constr. rmsd 3.02262e+02 8.54988e+01 1.94807e-04 DD step 206504999 load imb.: force 24.2% Step Time Lambda 206505000 4130100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18109e+03 1.21602e+04 1.56866e+01 5.07130e+01 -8.89357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44292e+04 -1.52080e+04 -1.23165e+05 3.08378e+04 -9.23274e+04 Temperature Pressure (bar) Constr. rmsd 3.02029e+02 -2.61631e+01 2.00041e-04 DD step 206509999 load imb.: force 28.7% Step Time Lambda 206510000 4130200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06412e+03 1.19334e+04 1.07004e+01 7.25574e+01 -8.96101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38199e+04 -1.51316e+04 -1.23481e+05 3.04262e+04 -9.30547e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 4.32419e+01 1.88996e-04 DD step 206514999 load imb.: force 21.1% Step Time Lambda 206515000 4130300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00227e+03 1.18859e+04 1.91875e+01 6.38386e+01 -8.93213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37846e+04 -1.50871e+04 -1.23222e+05 3.08597e+04 -9.23621e+04 Temperature Pressure (bar) Constr. rmsd 3.02243e+02 6.58039e+01 1.97513e-04 DD step 206519999 load imb.: force 22.4% Step Time Lambda 206520000 4130400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97933e+03 1.17461e+04 1.05203e+01 5.01401e+01 -8.96002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34218e+04 -1.49571e+04 -1.23193e+05 3.04600e+04 -9.27330e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 2.19898e+01 1.93097e-04 DD step 206524999 load imb.: force 25.2% Step Time Lambda 206525000 4130500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19936e+03 1.20304e+04 1.47023e+01 5.65493e+01 -8.95902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35191e+04 -1.50507e+04 -1.22859e+05 3.03302e+04 -9.25287e+04 Temperature Pressure (bar) Constr. rmsd 2.97057e+02 -7.40396e+01 1.98462e-04 DD step 206529999 load imb.: force 23.0% Step Time Lambda 206530000 4130600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03626e+03 1.17248e+04 1.36211e+01 4.97941e+01 -8.97708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38322e+04 -1.49187e+04 -1.23697e+05 3.10183e+04 -9.26789e+04 Temperature Pressure (bar) Constr. rmsd 3.03797e+02 1.56832e+01 2.00315e-04 DD step 206534999 load imb.: force 23.4% Step Time Lambda 206535000 4130700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08362e+03 1.19896e+04 2.75479e+01 4.61146e+01 -8.91779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38682e+04 -1.49376e+04 -1.22837e+05 3.07722e+04 -9.20646e+04 Temperature Pressure (bar) Constr. rmsd 3.01386e+02 1.33519e+02 2.01305e-04 DD step 206539999 load imb.: force 19.7% Step Time Lambda 206540000 4130800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03748e+03 1.18729e+04 1.35211e+01 5.07075e+01 -8.91604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36944e+04 -1.50647e+04 -1.22945e+05 3.08953e+04 -9.20495e+04 Temperature Pressure (bar) Constr. rmsd 3.02592e+02 -3.91248e+01 2.15641e-04 DD step 206544999 load imb.: force 19.7% Step Time Lambda 206545000 4130900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23119e+03 1.17981e+04 1.26919e+01 5.31911e+01 -8.94730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40905e+04 -1.50716e+04 -1.23540e+05 3.10762e+04 -9.24637e+04 Temperature Pressure (bar) Constr. rmsd 3.04364e+02 7.50044e+01 2.02832e-04 DD step 206549999 load imb.: force 22.3% Step Time Lambda 206550000 4131000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04649e+03 1.20372e+04 2.47706e+01 4.99464e+01 -8.95772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37644e+04 -1.50034e+04 -1.23187e+05 3.07411e+04 -9.24456e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 -3.13708e+00 1.99995e-04 DD step 206554999 load imb.: force 21.3% Step Time Lambda 206555000 4131100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77311e+03 1.19196e+04 2.61072e+01 6.02111e+01 -8.88173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44537e+04 -1.50517e+04 -1.23544e+05 3.04285e+04 -9.31152e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 4.91454e+01 2.01208e-04 DD step 206559999 load imb.: force 21.3% Step Time Lambda 206560000 4131200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12846e+03 1.16987e+04 1.55000e+01 6.85862e+01 -8.89658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36273e+04 -1.49446e+04 -1.22626e+05 3.07808e+04 -9.18457e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 4.44755e+01 1.89483e-04 DD step 206564999 load imb.: force 21.2% Step Time Lambda 206565000 4131300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01610e+03 1.17628e+04 1.46666e+01 5.94601e+01 -8.89944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34596e+04 -1.49801e+04 -1.22581e+05 3.01014e+04 -9.24797e+04 Temperature Pressure (bar) Constr. rmsd 2.94816e+02 -1.73282e+01 1.88013e-04 DD step 206569999 load imb.: force 21.8% Step Time Lambda 206570000 4131400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08221e+03 1.19647e+04 1.74538e+01 3.78203e+01 -8.92279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37221e+04 -1.50086e+04 -1.22856e+05 3.06277e+04 -9.22286e+04 Temperature Pressure (bar) Constr. rmsd 2.99971e+02 3.67311e+01 1.95510e-04 DD step 206574999 load imb.: force 20.7% Step Time Lambda 206575000 4131500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03848e+03 1.20357e+04 1.57330e+01 4.64422e+01 -8.89209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45383e+04 -1.52391e+04 -1.23562e+05 3.09293e+04 -9.26326e+04 Temperature Pressure (bar) Constr. rmsd 3.02925e+02 8.63716e+01 2.07150e-04 DD step 206579999 load imb.: force 22.5% Step Time Lambda 206580000 4131600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93834e+03 1.19454e+04 2.16705e+01 4.97670e+01 -8.88847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43684e+04 -1.49589e+04 -1.23257e+05 3.05848e+04 -9.26720e+04 Temperature Pressure (bar) Constr. rmsd 2.99551e+02 5.97020e+01 1.88731e-04 DD step 206584999 load imb.: force 22.5% Step Time Lambda 206585000 4131700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93115e+03 1.18983e+04 3.09024e+01 5.74200e+01 -8.90304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38473e+04 -1.50575e+04 -1.23017e+05 3.09763e+04 -9.20411e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 5.59663e+01 1.91004e-04 DD step 206589999 load imb.: force 22.9% Step Time Lambda 206590000 4131800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11329e+03 1.18139e+04 9.85159e+00 8.40151e+01 -8.94374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43008e+04 -1.50595e+04 -1.23777e+05 3.06886e+04 -9.30881e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 1.30826e+01 1.96080e-04 DD step 206594999 load imb.: force 22.8% Step Time Lambda 206595000 4131900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86722e+03 1.17812e+04 1.44910e+01 5.37843e+01 -8.94801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39679e+04 -1.49801e+04 -1.23711e+05 3.01905e+04 -9.35208e+04 Temperature Pressure (bar) Constr. rmsd 2.95689e+02 1.03558e+02 1.92494e-04 DD step 206599999 load imb.: force 21.3% Step Time Lambda 206600000 4132000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07444e+03 1.20176e+04 3.14781e+01 5.98275e+01 -8.92355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37290e+04 -1.51751e+04 -1.22956e+05 3.11416e+04 -9.18146e+04 Temperature Pressure (bar) Constr. rmsd 3.05005e+02 -2.35141e+01 2.02044e-04 DD step 206604999 load imb.: force 20.9% Step Time Lambda 206605000 4132100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92786e+03 1.19431e+04 9.24078e+00 4.65275e+01 -8.90820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40253e+04 -1.49861e+04 -1.23167e+05 3.05999e+04 -9.25668e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -6.94987e+01 2.01224e-04 DD step 206609999 load imb.: force 19.7% Step Time Lambda 206610000 4132200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92367e+03 1.17433e+04 1.24687e+01 7.56914e+01 -8.92864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37564e+04 -1.48148e+04 -1.23102e+05 3.08119e+04 -9.22906e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 -1.41092e+01 2.00073e-04 DD step 206614999 load imb.: force 22.4% Step Time Lambda 206615000 4132300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00079e+03 1.21324e+04 1.04502e+01 6.53140e+01 -8.96028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39304e+04 -1.50215e+04 -1.23346e+05 3.07123e+04 -9.26334e+04 Temperature Pressure (bar) Constr. rmsd 3.00800e+02 2.79978e+01 2.02890e-04 DD step 206619999 load imb.: force 21.7% Step Time Lambda 206620000 4132400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97776e+03 1.19548e+04 2.16446e+01 4.35895e+01 -8.94119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46634e+04 -1.49199e+04 -1.23997e+05 3.08676e+04 -9.31298e+04 Temperature Pressure (bar) Constr. rmsd 3.02320e+02 2.30260e+01 2.01514e-04 DD step 206624999 load imb.: force 20.7% Step Time Lambda 206625000 4132500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97462e+03 1.17382e+04 1.16555e+01 4.80016e+01 -8.87457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35788e+04 -1.48694e+04 -1.22421e+05 3.10973e+04 -9.13242e+04 Temperature Pressure (bar) Constr. rmsd 3.04570e+02 -5.24879e+00 2.02219e-04 DD step 206629999 load imb.: force 20.0% Step Time Lambda 206630000 4132600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06855e+03 1.19950e+04 1.82198e+01 6.84616e+01 -8.91429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41010e+04 -1.51771e+04 -1.23271e+05 3.02982e+04 -9.29726e+04 Temperature Pressure (bar) Constr. rmsd 2.96744e+02 -4.05324e-01 1.96535e-04 DD step 206634999 load imb.: force 22.0% Step Time Lambda 206635000 4132700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06120e+03 1.18149e+04 1.79377e+01 4.31180e+01 -8.87513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29337e+04 -1.49616e+04 -1.21709e+05 3.08125e+04 -9.08969e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 -3.40842e+01 1.95448e-04 DD step 206639999 load imb.: force 21.0% Step Time Lambda 206640000 4132800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02883e+03 1.19827e+04 8.05420e+00 6.15851e+01 -8.96041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42886e+04 -1.51582e+04 -1.23970e+05 3.10845e+04 -9.28852e+04 Temperature Pressure (bar) Constr. rmsd 3.04445e+02 6.55099e+01 1.91341e-04 DD step 206644999 load imb.: force 20.6% Step Time Lambda 206645000 4132900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19161e+03 1.18523e+04 1.28235e+01 6.40538e+01 -8.96176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32527e+04 -1.50494e+04 -1.22799e+05 3.06211e+04 -9.21778e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 -3.00836e+01 2.03852e-04 DD step 206649999 load imb.: force 21.2% Step Time Lambda 206650000 4133000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86782e+03 1.22059e+04 2.25951e+01 6.18710e+01 -8.92093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40764e+04 -1.50810e+04 -1.23208e+05 2.99884e+04 -9.32201e+04 Temperature Pressure (bar) Constr. rmsd 2.93710e+02 -8.94258e+01 2.03322e-04 DD step 206654999 load imb.: force 20.8% Step Time Lambda 206655000 4133100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07547e+03 1.20221e+04 2.11618e+01 5.75080e+01 -8.95536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37207e+04 -1.49424e+04 -1.23040e+05 3.06177e+04 -9.24227e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 5.53172e+01 2.03136e-04 DD step 206659999 load imb.: force 20.5% Step Time Lambda 206660000 4133200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17644e+03 1.18125e+04 1.78304e+01 5.32788e+01 -8.92933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39280e+04 -1.51331e+04 -1.23294e+05 3.06553e+04 -9.26391e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 2.20696e+01 1.96065e-04 DD step 206664999 load imb.: force 19.2% Step Time Lambda 206665000 4133300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20432e+03 1.17590e+04 7.51436e+00 5.71420e+01 -8.95861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34881e+04 -1.49912e+04 -1.23037e+05 3.06270e+04 -9.24104e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 1.05156e+01 1.99907e-04 DD step 206669999 load imb.: force 22.9% Step Time Lambda 206670000 4133400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98194e+03 1.19771e+04 1.52414e+01 7.64944e+01 -8.96023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37360e+04 -1.50330e+04 -1.23320e+05 3.06960e+04 -9.26244e+04 Temperature Pressure (bar) Constr. rmsd 3.00640e+02 -1.24085e+02 2.04021e-04 DD step 206674999 load imb.: force 26.6% Step Time Lambda 206675000 4133500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86680e+03 1.20800e+04 8.94023e+00 7.66191e+01 -8.98039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39421e+04 -1.49188e+04 -1.23632e+05 3.04387e+04 -9.31938e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 -8.79607e+01 2.03574e-04 DD step 206679999 load imb.: force 21.3% Step Time Lambda 206680000 4133600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94041e+03 1.19329e+04 2.22837e+01 8.60930e+01 -8.99428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34479e+04 -1.50644e+04 -1.23473e+05 3.07989e+04 -9.26745e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 7.79893e+00 1.90669e-04 DD step 206684999 load imb.: force 21.7% Step Time Lambda 206685000 4133700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22651e+03 1.18633e+04 1.61973e+01 6.53997e+01 -8.90282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41363e+04 -1.50929e+04 -1.23086e+05 3.05540e+04 -9.25321e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 -6.12347e+00 1.89298e-04 DD step 206689999 load imb.: force 21.6% Step Time Lambda 206690000 4133800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14287e+03 1.19323e+04 2.70088e+01 4.10816e+01 -8.88145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38531e+04 -1.50626e+04 -1.22587e+05 3.07292e+04 -9.18577e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 -5.56577e+01 2.05586e-04 DD step 206694999 load imb.: force 21.4% Step Time Lambda 206695000 4133900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13527e+03 1.17616e+04 2.67292e+01 6.28394e+01 -8.95330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40136e+04 -1.50395e+04 -1.23600e+05 3.07570e+04 -9.28426e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 -2.37783e+01 1.91604e-04 DD step 206699999 load imb.: force 21.9% Step Time Lambda 206700000 4134000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05918e+03 1.18887e+04 1.42696e+01 7.84449e+01 -8.88886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39042e+04 -1.48981e+04 -1.22650e+05 3.07001e+04 -9.19501e+04 Temperature Pressure (bar) Constr. rmsd 3.00681e+02 2.17779e+01 1.93650e-04 DD step 206704999 load imb.: force 21.5% Step Time Lambda 206705000 4134100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08566e+03 1.20252e+04 1.33180e+01 8.42521e+01 -8.89377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43065e+04 -1.50851e+04 -1.23121e+05 3.08251e+04 -9.22958e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 4.12046e+01 1.99258e-04 DD step 206709999 load imb.: force 21.1% Step Time Lambda 206710000 4134200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98668e+03 1.21443e+04 1.60071e+01 6.44200e+01 -8.93981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43020e+04 -1.49583e+04 -1.23447e+05 3.10154e+04 -9.24316e+04 Temperature Pressure (bar) Constr. rmsd 3.03768e+02 4.15156e+01 2.02737e-04 DD step 206714999 load imb.: force 25.9% Step Time Lambda 206715000 4134300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01033e+03 1.17725e+04 1.81578e+01 6.22191e+01 -8.86684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40638e+04 -1.49886e+04 -1.22858e+05 3.08389e+04 -9.20188e+04 Temperature Pressure (bar) Constr. rmsd 3.02039e+02 1.49053e+01 1.92900e-04 DD step 206719999 load imb.: force 22.6% Step Time Lambda 206720000 4134400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97325e+03 1.18247e+04 1.31924e+01 6.21640e+01 -8.84999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36963e+04 -1.49673e+04 -1.22290e+05 3.06419e+04 -9.16483e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -8.30914e-01 1.97685e-04 DD step 206724999 load imb.: force 20.2% Step Time Lambda 206725000 4134500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01507e+03 1.17594e+04 1.34718e+01 6.60955e+01 -8.95320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42833e+04 -1.50437e+04 -1.24005e+05 3.04370e+04 -9.35679e+04 Temperature Pressure (bar) Constr. rmsd 2.98103e+02 6.09437e+01 1.99362e-04 DD step 206729999 load imb.: force 23.3% Step Time Lambda 206730000 4134600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08269e+03 1.17367e+04 1.33167e+01 8.13389e+01 -8.93496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32255e+04 -1.50478e+04 -1.22709e+05 3.09550e+04 -9.17539e+04 Temperature Pressure (bar) Constr. rmsd 3.03177e+02 -3.72924e+01 1.88458e-04 Writing checkpoint, step 206734120 at Wed Apr 8 11:07:38 2015 DD step 206734999 load imb.: force 21.3% Step Time Lambda 206735000 4134700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11089e+03 1.17859e+04 2.89119e+01 5.99272e+01 -8.94731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34877e+04 -1.50187e+04 -1.22994e+05 3.09687e+04 -9.20250e+04 Temperature Pressure (bar) Constr. rmsd 3.03311e+02 -8.08389e+01 2.06279e-04 DD step 206739999 load imb.: force 20.8% Step Time Lambda 206740000 4134800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99317e+03 1.19036e+04 1.50511e+01 7.22769e+01 -8.92727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40986e+04 -1.49972e+04 -1.23384e+05 3.05554e+04 -9.28290e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 -5.01846e+01 1.93277e-04 DD step 206744999 load imb.: force 21.7% Step Time Lambda 206745000 4134900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02612e+03 1.21129e+04 1.51092e+01 6.21277e+01 -8.89310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46221e+04 -1.50978e+04 -1.23435e+05 3.06720e+04 -9.27628e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 -9.69711e+00 1.90707e-04 DD step 206749999 load imb.: force 20.4% Step Time Lambda 206750000 4135000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02446e+03 1.18702e+04 1.76287e+01 6.14420e+01 -8.92487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40564e+04 -1.50444e+04 -1.23376e+05 3.11347e+04 -9.22411e+04 Temperature Pressure (bar) Constr. rmsd 3.04937e+02 -1.08029e+02 2.03777e-04 DD step 206754999 load imb.: force 21.8% Step Time Lambda 206755000 4135100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00397e+03 1.18975e+04 6.05510e+00 4.41030e+01 -8.92706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44442e+04 -1.50825e+04 -1.23846e+05 3.05867e+04 -9.32589e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -9.21412e+01 1.97094e-04 DD step 206759999 load imb.: force 23.1% Step Time Lambda 206760000 4135200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99955e+03 1.17918e+04 2.10940e+01 4.95687e+01 -8.88819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38643e+04 -1.49933e+04 -1.22877e+05 3.09543e+04 -9.19231e+04 Temperature Pressure (bar) Constr. rmsd 3.03170e+02 1.04847e+02 2.00484e-04 DD step 206764999 load imb.: force 19.8% Step Time Lambda 206765000 4135300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08741e+03 1.18816e+04 1.02832e+01 5.97607e+01 -9.00164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40457e+04 -1.47917e+04 -1.23815e+05 3.06526e+04 -9.31622e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 6.74790e+01 1.99697e-04 DD step 206769999 load imb.: force 20.3% Step Time Lambda 206770000 4135400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10862e+03 1.18342e+04 8.23267e+00 4.21798e+01 -8.93432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40031e+04 -1.50559e+04 -1.23409e+05 3.09177e+04 -9.24912e+04 Temperature Pressure (bar) Constr. rmsd 3.02812e+02 -4.46508e+01 1.87188e-04 DD step 206774999 load imb.: force 20.0% Step Time Lambda 206775000 4135500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13414e+03 1.20251e+04 8.86441e+00 4.71633e+01 -8.96807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38826e+04 -1.51834e+04 -1.23531e+05 3.01484e+04 -9.33830e+04 Temperature Pressure (bar) Constr. rmsd 2.95277e+02 -4.22786e+01 1.95701e-04 DD step 206779999 load imb.: force 21.8% Step Time Lambda 206780000 4135600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88466e+03 1.15401e+04 1.45297e+01 5.24489e+01 -8.96360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35352e+04 -1.47989e+04 -1.23478e+05 3.09280e+04 -9.25504e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 7.91745e+01 2.02585e-04 DD step 206784999 load imb.: force 22.4% Step Time Lambda 206785000 4135700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14536e+03 1.17962e+04 1.71227e+01 4.34460e+01 -8.94395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38750e+04 -1.51522e+04 -1.23465e+05 3.06982e+04 -9.27663e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 1.20478e+01 1.94948e-04 DD step 206789999 load imb.: force 21.4% Step Time Lambda 206790000 4135800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08074e+03 1.16507e+04 1.64676e+01 3.62574e+01 -8.96181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39728e+04 -1.49501e+04 -1.23757e+05 3.08295e+04 -9.29273e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 1.24113e+02 1.95561e-04 DD step 206794999 load imb.: force 25.6% Step Time Lambda 206795000 4135900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12551e+03 1.19525e+04 8.35796e+00 5.05426e+01 -8.91345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38583e+04 -1.51699e+04 -1.23026e+05 3.04699e+04 -9.25560e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 -8.22921e+01 1.95413e-04 DD step 206799999 load imb.: force 20.7% Step Time Lambda 206800000 4136000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01515e+03 1.19803e+04 1.94296e+01 7.79678e+01 -8.94675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39811e+04 -1.50823e+04 -1.23438e+05 3.06724e+04 -9.27656e+04 Temperature Pressure (bar) Constr. rmsd 3.00409e+02 2.05559e+01 2.02401e-04 DD step 206804999 load imb.: force 19.8% Step Time Lambda 206805000 4136100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17807e+03 1.19590e+04 1.09600e+01 6.65283e+01 -8.97191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40653e+04 -1.50379e+04 -1.23608e+05 3.07651e+04 -9.28426e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 2.83480e+01 1.93312e-04 DD step 206809999 load imb.: force 22.5% Step Time Lambda 206810000 4136200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05656e+03 1.17569e+04 1.11067e+01 5.75088e+01 -8.90354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39847e+04 -1.48757e+04 -1.23014e+05 3.07857e+04 -9.22281e+04 Temperature Pressure (bar) Constr. rmsd 3.01518e+02 4.83739e+01 2.05870e-04 DD step 206814999 load imb.: force 23.6% Step Time Lambda 206815000 4136300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09585e+03 1.17742e+04 1.63452e+01 4.60886e+01 -8.95735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34503e+04 -1.49050e+04 -1.22996e+05 3.05177e+04 -9.24785e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 -2.32552e+01 1.80734e-04 DD step 206819999 load imb.: force 23.3% Step Time Lambda 206820000 4136400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20071e+03 1.18174e+04 1.29948e+01 4.88424e+01 -8.88870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40157e+04 -1.50497e+04 -1.22872e+05 3.07591e+04 -9.21132e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 7.88173e+01 2.08684e-04 DD step 206824999 load imb.: force 22.9% Step Time Lambda 206825000 4136500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22621e+03 1.18144e+04 7.92609e+00 5.61309e+01 -8.94470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37701e+04 -1.51782e+04 -1.23291e+05 3.07121e+04 -9.25785e+04 Temperature Pressure (bar) Constr. rmsd 3.00798e+02 2.29012e+01 1.95864e-04 DD step 206829999 load imb.: force 21.7% Step Time Lambda 206830000 4136600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07474e+03 1.20307e+04 1.01090e+01 6.38499e+01 -8.95355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39100e+04 -1.48729e+04 -1.23139e+05 3.08937e+04 -9.22453e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 5.26153e+01 2.16842e-04 DD step 206834999 load imb.: force 20.4% Step Time Lambda 206835000 4136700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21923e+03 1.17298e+04 1.52300e+01 6.43265e+01 -8.91610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31700e+04 -1.50029e+04 -1.22305e+05 3.03227e+04 -9.19826e+04 Temperature Pressure (bar) Constr. rmsd 2.96983e+02 1.17319e+01 1.93170e-04 DD step 206839999 load imb.: force 19.7% Step Time Lambda 206840000 4136800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06550e+03 1.19511e+04 1.65872e+01 5.85656e+01 -8.94088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.51310e+04 -1.23865e+05 3.06591e+04 -9.32054e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 3.12192e+01 1.90849e-04 DD step 206844999 load imb.: force 22.4% Step Time Lambda 206845000 4136900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01623e+03 1.20631e+04 1.54474e+01 5.59017e+01 -8.88180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40385e+04 -1.50236e+04 -1.22729e+05 3.06525e+04 -9.20770e+04 Temperature Pressure (bar) Constr. rmsd 3.00214e+02 -5.24869e+01 1.93062e-04 DD step 206849999 load imb.: force 20.7% Step Time Lambda 206850000 4137000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86626e+03 1.17987e+04 1.69669e+01 5.66423e+01 -8.91065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43604e+04 -1.49246e+04 -1.23653e+05 3.04309e+04 -9.32220e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 -1.29067e+01 1.97934e-04 DD step 206854999 load imb.: force 25.2% Step Time Lambda 206855000 4137100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91801e+03 1.19008e+04 1.94969e+01 7.15546e+01 -8.89451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37371e+04 -1.49410e+04 -1.22713e+05 3.08301e+04 -9.18832e+04 Temperature Pressure (bar) Constr. rmsd 3.01954e+02 -5.01254e+01 2.01190e-04 DD step 206859999 load imb.: force 19.0% Step Time Lambda 206860000 4137200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18429e+03 1.18696e+04 1.51649e+01 5.14431e+01 -8.92104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45332e+04 -1.52256e+04 -1.23849e+05 3.08515e+04 -9.29973e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 1.01537e+01 1.96822e-04 DD step 206864999 load imb.: force 19.0% Step Time Lambda 206865000 4137300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12846e+03 1.17602e+04 2.10694e+01 5.61247e+01 -8.91337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35287e+04 -1.49792e+04 -1.22676e+05 3.08439e+04 -9.18318e+04 Temperature Pressure (bar) Constr. rmsd 3.02089e+02 4.32631e+01 1.93277e-04 DD step 206869999 load imb.: force 19.8% Step Time Lambda 206870000 4137400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95359e+03 1.17371e+04 8.84642e+00 4.69931e+01 -8.98389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38973e+04 -1.49599e+04 -1.23950e+05 3.03378e+04 -9.36117e+04 Temperature Pressure (bar) Constr. rmsd 2.97132e+02 -6.13073e+01 2.06521e-04 DD step 206874999 load imb.: force 21.4% Step Time Lambda 206875000 4137500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91165e+03 1.19120e+04 1.68429e+01 5.12627e+01 -8.87594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35347e+04 -1.48446e+04 -1.22247e+05 3.03004e+04 -9.19465e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 -6.33623e+01 1.90356e-04 DD step 206879999 load imb.: force 23.4% Step Time Lambda 206880000 4137600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94807e+03 1.21218e+04 1.48657e+01 3.47716e+01 -8.93219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37802e+04 -1.50676e+04 -1.23050e+05 3.07004e+04 -9.23498e+04 Temperature Pressure (bar) Constr. rmsd 3.00683e+02 -4.65429e+01 2.06165e-04 DD step 206884999 load imb.: force 20.1% Step Time Lambda 206885000 4137700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06009e+03 1.18301e+04 2.25989e+01 4.99317e+01 -8.92549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45933e+04 -1.50318e+04 -1.23917e+05 3.05259e+04 -9.33914e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 8.74293e+01 1.89002e-04 DD step 206889999 load imb.: force 22.4% Step Time Lambda 206890000 4137800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01725e+03 1.15920e+04 1.48452e+01 7.16492e+01 -8.91060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35992e+04 -1.48256e+04 -1.22835e+05 3.07983e+04 -9.20366e+04 Temperature Pressure (bar) Constr. rmsd 3.01642e+02 -4.50025e+01 1.93093e-04 DD step 206894999 load imb.: force 22.2% Step Time Lambda 206895000 4137900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02474e+03 1.20169e+04 1.78838e+01 5.34195e+01 -8.94869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48154e+04 -1.50682e+04 -1.24258e+05 3.03960e+04 -9.38615e+04 Temperature Pressure (bar) Constr. rmsd 2.97702e+02 -3.64585e+01 2.07330e-04 DD step 206899999 load imb.: force 20.8% Step Time Lambda 206900000 4138000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14526e+03 1.20789e+04 7.27003e+00 3.35490e+01 -8.93527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33777e+04 -1.50507e+04 -1.22516e+05 3.04768e+04 -9.20393e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 -5.57144e+00 2.16096e-04 DD step 206904999 load imb.: force 21.0% Step Time Lambda 206905000 4138100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09889e+03 1.21334e+04 2.76681e+01 5.59381e+01 -8.94241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40466e+04 -1.51362e+04 -1.23291e+05 3.05302e+04 -9.27607e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -6.53143e+01 2.05118e-04 DD step 206909999 load imb.: force 22.2% Step Time Lambda 206910000 4138200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09084e+03 1.17902e+04 1.66881e+01 3.05655e+01 -8.91589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35930e+04 -1.51021e+04 -1.22926e+05 3.07470e+04 -9.21788e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 6.55773e+00 2.02794e-04 DD step 206914999 load imb.: force 19.9% Step Time Lambda 206915000 4138300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06581e+03 1.17976e+04 2.15799e+01 4.83185e+01 -8.93413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37953e+04 -1.50298e+04 -1.23233e+05 3.13693e+04 -9.18639e+04 Temperature Pressure (bar) Constr. rmsd 3.07234e+02 2.71166e+01 2.13278e-04 DD step 206919999 load imb.: force 19.7% Step Time Lambda 206920000 4138400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19517e+03 1.20464e+04 2.93022e+01 6.61052e+01 -8.95538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41251e+04 -1.51888e+04 -1.23531e+05 3.04033e+04 -9.31275e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 5.01364e+00 2.00941e-04 DD step 206924999 load imb.: force 21.3% Step Time Lambda 206925000 4138500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14540e+03 1.17535e+04 1.17652e+01 5.82888e+01 -9.00410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37946e+04 -1.50033e+04 -1.23870e+05 3.01499e+04 -9.37199e+04 Temperature Pressure (bar) Constr. rmsd 2.95291e+02 1.88085e+00 1.92708e-04 DD step 206929999 load imb.: force 23.1% Step Time Lambda 206930000 4138600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05166e+03 1.17069e+04 2.55852e+01 7.12988e+01 -8.95468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36191e+04 -1.47517e+04 -1.23062e+05 3.06454e+04 -9.24168e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 3.60107e+01 1.91763e-04 DD step 206934999 load imb.: force 24.0% Step Time Lambda 206935000 4138700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02104e+03 1.19390e+04 3.05171e+01 8.04275e+01 -8.87904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44754e+04 -1.48797e+04 -1.23075e+05 3.05638e+04 -9.25107e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 1.69161e+01 1.82114e-04 DD step 206939999 load imb.: force 20.1% Step Time Lambda 206940000 4138800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98584e+03 1.17749e+04 2.10377e+01 3.46310e+01 -8.90483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35074e+04 -1.49824e+04 -1.22722e+05 3.04454e+04 -9.22762e+04 Temperature Pressure (bar) Constr. rmsd 2.98186e+02 -8.02503e+01 1.90249e-04 DD step 206944999 load imb.: force 21.8% Step Time Lambda 206945000 4138900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12691e+03 1.16176e+04 2.60913e+01 5.95916e+01 -8.95556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37215e+04 -1.49331e+04 -1.23380e+05 3.02196e+04 -9.31605e+04 Temperature Pressure (bar) Constr. rmsd 2.95974e+02 -4.53222e+01 2.01440e-04 DD step 206949999 load imb.: force 23.3% Step Time Lambda 206950000 4139000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15974e+03 1.19274e+04 1.40226e+01 4.87479e+01 -8.94653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37371e+04 -1.51208e+04 -1.23173e+05 3.07197e+04 -9.24537e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 3.99790e+01 2.01902e-04 DD step 206954999 load imb.: force 22.4% Step Time Lambda 206955000 4139100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91688e+03 1.19446e+04 1.08750e+01 5.55564e+01 -8.98460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42985e+04 -1.50474e+04 -1.24264e+05 3.08608e+04 -9.34032e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 2.91280e+01 1.98011e-04 DD step 206959999 load imb.: force 22.8% Step Time Lambda 206960000 4139200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08089e+03 1.17865e+04 1.95939e+01 4.50710e+01 -8.97065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38429e+04 -1.49237e+04 -1.23541e+05 3.06564e+04 -9.28848e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 3.72667e+00 1.96468e-04 DD step 206964999 load imb.: force 23.3% Step Time Lambda 206965000 4139300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99518e+03 1.19688e+04 1.82321e+01 5.99808e+01 -8.93689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44316e+04 -1.49583e+04 -1.23717e+05 3.02938e+04 -9.34227e+04 Temperature Pressure (bar) Constr. rmsd 2.96701e+02 8.34719e+00 1.84376e-04 DD step 206969999 load imb.: force 22.6% Step Time Lambda 206970000 4139400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13078e+03 1.17400e+04 2.60172e+01 5.56721e+01 -8.94263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40194e+04 -1.49046e+04 -1.23398e+05 3.05511e+04 -9.28467e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 2.06214e+01 1.98706e-04 DD step 206974999 load imb.: force 20.5% Step Time Lambda 206975000 4139500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17451e+03 1.17940e+04 3.06438e+01 6.17993e+01 -8.95947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42979e+04 -1.51444e+04 -1.23976e+05 3.02138e+04 -9.37622e+04 Temperature Pressure (bar) Constr. rmsd 2.95918e+02 8.98652e+01 1.84846e-04 DD step 206979999 load imb.: force 21.6% Step Time Lambda 206980000 4139600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90040e+03 1.16842e+04 1.79077e+01 5.45854e+01 -8.98480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38044e+04 -1.48455e+04 -1.23841e+05 3.08574e+04 -9.29835e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 1.13342e+02 1.88395e-04 DD step 206984999 load imb.: force 27.4% Step Time Lambda 206985000 4139700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15186e+03 1.18045e+04 2.65739e+01 8.57127e+01 -8.93428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36901e+04 -1.51036e+04 -1.23068e+05 3.09260e+04 -9.21419e+04 Temperature Pressure (bar) Constr. rmsd 3.02892e+02 -7.33244e-01 1.99828e-04 DD step 206989999 load imb.: force 21.4% Step Time Lambda 206990000 4139800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89054e+03 1.20385e+04 3.05077e+01 9.53699e+01 -8.94208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.49498e+04 -1.23420e+05 3.04692e+04 -9.29510e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 2.04591e+01 1.94603e-04 DD step 206994999 load imb.: force 21.1% Step Time Lambda 206995000 4139900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97272e+03 1.16594e+04 1.45812e+01 5.68785e+01 -8.90203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33988e+04 -1.48869e+04 -1.22602e+05 3.10228e+04 -9.15796e+04 Temperature Pressure (bar) Constr. rmsd 3.03841e+02 -2.03383e+01 1.97275e-04 DD step 206999999 load imb.: force 21.9% Step Time Lambda 207000000 4140000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95820e+03 1.19125e+04 1.86043e+01 7.11279e+01 -8.91796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43757e+04 -1.50742e+04 -1.23669e+05 3.09343e+04 -9.27347e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 -4.46777e+01 2.01840e-04 DD step 207004999 load imb.: force 20.2% Step Time Lambda 207005000 4140100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00421e+03 1.16336e+04 1.68940e+01 4.94022e+01 -8.97771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32036e+04 -1.48144e+04 -1.23091e+05 3.07587e+04 -9.23323e+04 Temperature Pressure (bar) Constr. rmsd 3.01254e+02 2.85175e+01 1.94366e-04 DD step 207009999 load imb.: force 20.7% Step Time Lambda 207010000 4140200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97510e+03 1.18730e+04 2.29182e+01 6.42497e+01 -8.97864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40404e+04 -1.51544e+04 -1.24046e+05 3.09683e+04 -9.30776e+04 Temperature Pressure (bar) Constr. rmsd 3.03307e+02 -4.83191e+01 1.97113e-04 DD step 207014999 load imb.: force 22.1% Step Time Lambda 207015000 4140300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09899e+03 1.20263e+04 2.51466e+01 6.09622e+01 -8.92338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45533e+04 -1.50542e+04 -1.23630e+05 3.04388e+04 -9.31910e+04 Temperature Pressure (bar) Constr. rmsd 2.98120e+02 6.66368e+01 1.99916e-04 DD step 207019999 load imb.: force 21.7% Step Time Lambda 207020000 4140400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08828e+03 1.19615e+04 2.67789e+01 4.20901e+01 -9.00105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45075e+04 -1.50183e+04 -1.24418e+05 3.03791e+04 -9.40386e+04 Temperature Pressure (bar) Constr. rmsd 2.97536e+02 -3.15074e+01 2.02879e-04 DD step 207024999 load imb.: force 21.4% Step Time Lambda 207025000 4140500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09370e+03 1.18735e+04 1.53505e+01 5.83948e+01 -8.93193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40534e+04 -1.51902e+04 -1.23522e+05 3.06720e+04 -9.28501e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 -6.22817e+01 1.98725e-04 DD step 207029999 load imb.: force 23.6% Step Time Lambda 207030000 4140600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10750e+03 1.21016e+04 2.39503e+01 6.51848e+01 -8.91032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40244e+04 -1.52022e+04 -1.23031e+05 3.09450e+04 -9.20865e+04 Temperature Pressure (bar) Constr. rmsd 3.03078e+02 8.55992e+01 1.94503e-04 DD step 207034999 load imb.: force 22.2% Step Time Lambda 207035000 4140700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92617e+03 1.20459e+04 2.49644e+01 6.68663e+01 -8.94583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38935e+04 -1.50302e+04 -1.23318e+05 3.08739e+04 -9.24442e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 -6.92298e+01 1.92136e-04 DD step 207039999 load imb.: force 20.3% Step Time Lambda 207040000 4140800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87457e+03 1.20962e+04 1.56505e+01 5.01701e+01 -8.97320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42600e+04 -1.51112e+04 -1.24067e+05 3.02988e+04 -9.37677e+04 Temperature Pressure (bar) Constr. rmsd 2.96750e+02 -4.81076e+01 1.99177e-04 DD step 207044999 load imb.: force 21.7% Step Time Lambda 207045000 4140900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11166e+03 1.18589e+04 1.87288e+01 5.49897e+01 -8.94475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41854e+04 -1.51441e+04 -1.23733e+05 3.11944e+04 -9.25382e+04 Temperature Pressure (bar) Constr. rmsd 3.05521e+02 1.82665e+01 1.99407e-04 DD step 207049999 load imb.: force 24.3% Step Time Lambda 207050000 4141000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94368e+03 1.16622e+04 1.20390e+01 4.46144e+01 -8.96631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33959e+04 -1.48981e+04 -1.23295e+05 3.07272e+04 -9.25674e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 4.01759e+01 2.00902e-04 DD step 207054999 load imb.: force 23.7% Step Time Lambda 207055000 4141100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27097e+03 1.19071e+04 2.27608e+01 7.87791e+01 -8.90942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36798e+04 -1.51253e+04 -1.22620e+05 3.10409e+04 -9.15788e+04 Temperature Pressure (bar) Constr. rmsd 3.04018e+02 -3.26690e+01 2.10353e-04 DD step 207059999 load imb.: force 21.6% Step Time Lambda 207060000 4141200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88818e+03 1.19727e+04 1.95382e+01 5.16104e+01 -8.91497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43583e+04 -1.52027e+04 -1.23779e+05 3.03767e+04 -9.34020e+04 Temperature Pressure (bar) Constr. rmsd 2.97513e+02 -6.69927e+01 1.94721e-04 DD step 207064999 load imb.: force 20.9% Step Time Lambda 207065000 4141300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44693e+03 1.18892e+04 2.33000e+01 5.68487e+01 -8.93623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41954e+04 -1.50501e+04 -1.23192e+05 3.05123e+04 -9.26793e+04 Temperature Pressure (bar) Constr. rmsd 2.98841e+02 -3.05768e+01 1.99824e-04 DD step 207069999 load imb.: force 25.0% Step Time Lambda 207070000 4141400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89758e+03 1.21664e+04 2.50315e+01 3.67582e+01 -8.90171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.52219e+04 -1.23698e+05 3.10305e+04 -9.26678e+04 Temperature Pressure (bar) Constr. rmsd 3.03916e+02 5.45552e+01 1.87667e-04 DD step 207074999 load imb.: force 20.5% Step Time Lambda 207075000 4141500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14336e+03 1.19069e+04 1.74324e+01 6.60026e+01 -8.94609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38695e+04 -1.51309e+04 -1.23328e+05 3.06887e+04 -9.26388e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 4.25229e+01 1.85280e-04 DD step 207079999 load imb.: force 24.8% Step Time Lambda 207080000 4141600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03822e+03 1.16937e+04 1.17883e+01 4.95798e+01 -8.92294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39295e+04 -1.50614e+04 -1.23427e+05 3.08372e+04 -9.25898e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 -6.57131e+01 1.97459e-04 DD step 207084999 load imb.: force 20.7% Step Time Lambda 207085000 4141700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08343e+03 1.19619e+04 1.39948e+01 3.82433e+01 -8.91084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35673e+04 -1.50438e+04 -1.22622e+05 3.01842e+04 -9.24377e+04 Temperature Pressure (bar) Constr. rmsd 2.95627e+02 2.29625e+01 1.85984e-04 DD step 207089999 load imb.: force 22.6% Step Time Lambda 207090000 4141800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06822e+03 1.19024e+04 1.46335e+01 6.03003e+01 -8.94230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37997e+04 -1.50147e+04 -1.23192e+05 3.07082e+04 -9.24837e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 -1.03759e+01 1.91838e-04 DD step 207094999 load imb.: force 21.6% Step Time Lambda 207095000 4141900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02411e+03 1.19832e+04 1.40117e+01 1.04853e+02 -8.94671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34926e+04 -1.49909e+04 -1.22824e+05 3.10769e+04 -9.17474e+04 Temperature Pressure (bar) Constr. rmsd 3.04370e+02 2.58147e+00 1.91433e-04 DD step 207099999 load imb.: force 20.6% Step Time Lambda 207100000 4142000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12322e+03 1.18090e+04 2.58754e+01 4.58301e+01 -8.96041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37304e+04 -1.49706e+04 -1.23301e+05 3.05091e+04 -9.27921e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 -3.07336e+01 2.05657e-04 DD step 207104999 load imb.: force 20.2% Step Time Lambda 207105000 4142100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11650e+03 1.19418e+04 8.74565e+00 6.13108e+01 -8.95025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39129e+04 -1.50734e+04 -1.23360e+05 3.07299e+04 -9.26304e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 3.42578e+01 2.04452e-04 DD step 207109999 load imb.: force 19.8% Step Time Lambda 207110000 4142200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11796e+03 1.18065e+04 1.87954e+01 5.63528e+01 -8.95894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35626e+04 -1.49368e+04 -1.23089e+05 3.06872e+04 -9.24020e+04 Temperature Pressure (bar) Constr. rmsd 3.00554e+02 6.79994e+01 2.03832e-04 DD step 207114999 load imb.: force 27.4% Step Time Lambda 207115000 4142300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09246e+03 1.20367e+04 2.11175e+01 6.11032e+01 -8.89513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39500e+04 -1.51356e+04 -1.22825e+05 3.09754e+04 -9.18501e+04 Temperature Pressure (bar) Constr. rmsd 3.03376e+02 -2.44726e+01 1.88479e-04 DD step 207119999 load imb.: force 20.9% Step Time Lambda 207120000 4142400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16738e+03 1.20458e+04 9.43934e+00 4.64248e+01 -8.94471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43453e+04 -1.50390e+04 -1.23562e+05 3.07772e+04 -9.27852e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 2.05601e+01 2.06380e-04 DD step 207124999 load imb.: force 24.2% Step Time Lambda 207125000 4142500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12140e+03 1.19482e+04 3.38245e+01 5.19098e+01 -8.95836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32349e+04 -1.49690e+04 -1.22632e+05 3.08477e+04 -9.17844e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 -1.48817e+01 2.00574e-04 DD step 207129999 load imb.: force 23.6% Step Time Lambda 207130000 4142600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05923e+03 1.17226e+04 2.29820e+01 4.79883e+01 -8.93798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28539e+04 -1.48900e+04 -1.22271e+05 3.08178e+04 -9.14531e+04 Temperature Pressure (bar) Constr. rmsd 3.01833e+02 -6.08875e+01 2.01021e-04 DD step 207134999 load imb.: force 21.3% Step Time Lambda 207135000 4142700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27381e+03 1.20438e+04 1.42423e+01 5.21259e+01 -8.93251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45438e+04 -1.51585e+04 -1.23643e+05 3.07145e+04 -9.29289e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 -1.94958e+01 2.14142e-04 DD step 207139999 load imb.: force 20.9% Step Time Lambda 207140000 4142800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14276e+03 1.17775e+04 1.27487e+01 5.80987e+01 -9.04593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37321e+04 -1.49214e+04 -1.24122e+05 3.10185e+04 -9.31031e+04 Temperature Pressure (bar) Constr. rmsd 3.03799e+02 6.93431e+01 2.05829e-04 DD step 207144999 load imb.: force 24.0% Step Time Lambda 207145000 4142900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99608e+03 1.19125e+04 4.76464e+00 5.61794e+01 -8.93939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45062e+04 -1.51748e+04 -1.24105e+05 3.10704e+04 -9.30350e+04 Temperature Pressure (bar) Constr. rmsd 3.04307e+02 1.15320e+01 1.98221e-04 DD step 207149999 load imb.: force 21.7% Step Time Lambda 207150000 4143000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29442e+03 1.18715e+04 2.25480e+01 3.58377e+01 -8.95830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40434e+04 -1.51838e+04 -1.23586e+05 3.05190e+04 -9.30668e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 3.15473e+01 2.05360e-04 DD step 207154999 load imb.: force 21.5% Step Time Lambda 207155000 4143100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31629e+03 1.20074e+04 1.08213e+01 4.91444e+01 -8.94489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38880e+04 -1.51979e+04 -1.23151e+05 3.08444e+04 -9.23067e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 -1.07022e+02 1.99729e-04 DD step 207159999 load imb.: force 19.8% Step Time Lambda 207160000 4143200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92591e+03 1.19126e+04 1.71223e+01 4.48994e+01 -8.96354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38882e+04 -1.49652e+04 -1.23588e+05 3.06609e+04 -9.29274e+04 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 -1.27417e+02 2.05948e-04 DD step 207164999 load imb.: force 25.9% Step Time Lambda 207165000 4143300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92591e+03 1.18223e+04 1.77556e+01 6.61147e+01 -8.90471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42911e+04 -1.50542e+04 -1.23560e+05 3.01536e+04 -9.34068e+04 Temperature Pressure (bar) Constr. rmsd 2.95327e+02 6.67845e+01 1.91220e-04 DD step 207169999 load imb.: force 20.5% Step Time Lambda 207170000 4143400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15229e+03 1.20166e+04 1.96739e+01 5.92274e+01 -8.95405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37939e+04 -1.50929e+04 -1.23179e+05 3.05093e+04 -9.26702e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -2.18773e-01 2.04312e-04 DD step 207174999 load imb.: force 20.1% Step Time Lambda 207175000 4143500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19663e+03 1.20104e+04 1.17051e+01 5.95133e+01 -8.91965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42018e+04 -1.52546e+04 -1.23375e+05 3.08424e+04 -9.25321e+04 Temperature Pressure (bar) Constr. rmsd 3.02074e+02 5.02718e+01 1.87684e-04 DD step 207179999 load imb.: force 20.4% Step Time Lambda 207180000 4143600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10878e+03 1.19866e+04 9.40752e+00 5.04027e+01 -8.89015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45317e+04 -1.50707e+04 -1.23349e+05 3.08439e+04 -9.25049e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 1.21198e+01 2.09857e-04 DD step 207184999 load imb.: force 22.6% Step Time Lambda 207185000 4143700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07808e+03 1.17923e+04 1.69095e+01 9.78237e+01 -8.87197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41811e+04 -1.49708e+04 -1.22886e+05 3.06650e+04 -9.22215e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 -1.69044e+01 1.85521e-04 DD step 207189999 load imb.: force 22.8% Step Time Lambda 207190000 4143800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06796e+03 1.20742e+04 1.34831e+01 7.11608e+01 -8.91620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36968e+04 -1.50654e+04 -1.22697e+05 3.10414e+04 -9.16558e+04 Temperature Pressure (bar) Constr. rmsd 3.04023e+02 7.87149e+00 2.02082e-04 Writing checkpoint, step 207192250 at Wed Apr 8 11:22:38 2015 DD step 207194999 load imb.: force 21.8% Step Time Lambda 207195000 4143900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11547e+03 1.19265e+04 1.25631e+01 4.49272e+01 -8.94232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44214e+04 -1.50832e+04 -1.23828e+05 3.07804e+04 -9.30479e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 -5.29616e+01 2.11655e-04 DD step 207199999 load imb.: force 21.8% Step Time Lambda 207200000 4144000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99234e+03 1.19489e+04 1.16418e+01 6.51351e+01 -8.94146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31996e+04 -1.50427e+04 -1.22639e+05 3.02724e+04 -9.23665e+04 Temperature Pressure (bar) Constr. rmsd 2.96491e+02 3.56513e+01 1.84030e-04 DD step 207204999 load imb.: force 24.6% Step Time Lambda 207205000 4144100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89129e+03 1.20570e+04 2.56431e+01 7.02230e+01 -8.91380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38505e+04 -1.50178e+04 -1.22962e+05 3.08025e+04 -9.21596e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 2.88029e+01 1.97078e-04 DD step 207209999 load imb.: force 23.4% Step Time Lambda 207210000 4144200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09558e+03 1.19747e+04 1.71596e+01 7.04844e+01 -8.91667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37771e+04 -1.51459e+04 -1.22932e+05 3.06257e+04 -9.23061e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 -1.18528e+02 1.94229e-04 DD step 207214999 load imb.: force 22.5% Step Time Lambda 207215000 4144300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16890e+03 1.20760e+04 2.18249e+01 6.21975e+01 -8.89163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40160e+04 -1.50933e+04 -1.22697e+05 3.07619e+04 -9.19348e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 8.27901e+01 1.89692e-04 DD step 207219999 load imb.: force 20.0% Step Time Lambda 207220000 4144400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16170e+03 1.18180e+04 8.00994e+00 6.72236e+01 -8.88515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42396e+04 -1.51390e+04 -1.23175e+05 3.06565e+04 -9.25187e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 1.88746e+01 1.92591e-04 DD step 207224999 load imb.: force 23.6% Step Time Lambda 207225000 4144500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21988e+03 1.18524e+04 1.72970e+01 5.44823e+01 -8.97688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35665e+04 -1.50009e+04 -1.23192e+05 3.07387e+04 -9.24536e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 -1.70773e+01 1.89852e-04 DD step 207229999 load imb.: force 22.9% Step Time Lambda 207230000 4144600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02213e+03 1.19457e+04 2.80864e+01 4.93439e+01 -8.90529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40841e+04 -1.49415e+04 -1.23033e+05 3.05671e+04 -9.24661e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 -7.73541e+01 1.89846e-04 DD step 207234999 load imb.: force 22.9% Step Time Lambda 207235000 4144700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15194e+03 1.17950e+04 1.55917e+01 4.76929e+01 -8.96189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39752e+04 -1.50053e+04 -1.23589e+05 3.07643e+04 -9.28248e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 6.64631e+01 1.94749e-04 DD step 207239999 load imb.: force 20.8% Step Time Lambda 207240000 4144800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22424e+03 1.20557e+04 1.13641e+01 7.03610e+01 -8.96254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38565e+04 -1.50636e+04 -1.23184e+05 3.04096e+04 -9.27742e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 -7.68976e+01 1.98136e-04 DD step 207244999 load imb.: force 21.8% Step Time Lambda 207245000 4144900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30119e+03 1.20932e+04 1.67335e+01 5.30584e+01 -8.98155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43390e+04 -1.51126e+04 -1.23803e+05 3.05603e+04 -9.32426e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 -2.53568e+01 1.99059e-04 DD step 207249999 load imb.: force 20.4% Step Time Lambda 207250000 4145000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99303e+03 1.19631e+04 2.21026e+01 5.46272e+01 -8.89559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40087e+04 -1.50419e+04 -1.22974e+05 3.07447e+04 -9.22290e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 -7.20099e+01 1.95349e-04 DD step 207254999 load imb.: force 22.6% Step Time Lambda 207255000 4145100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99105e+03 1.19942e+04 2.34887e+01 5.32254e+01 -8.93601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.50876e+04 -1.23961e+05 3.05797e+04 -9.33817e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 -5.59104e+00 2.04819e-04 DD step 207259999 load imb.: force 25.9% Step Time Lambda 207260000 4145200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08971e+03 1.20695e+04 1.61233e+01 5.57813e+01 -8.91579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45555e+04 -1.51013e+04 -1.23584e+05 3.08467e+04 -9.27369e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 -2.36323e+01 1.95536e-04 DD step 207264999 load imb.: force 21.9% Step Time Lambda 207265000 4145300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07152e+03 1.18099e+04 2.19556e+01 4.62394e+01 -8.91975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39951e+04 -1.50987e+04 -1.23342e+05 3.04648e+04 -9.28768e+04 Temperature Pressure (bar) Constr. rmsd 2.98376e+02 2.05541e+01 1.91716e-04 DD step 207269999 load imb.: force 24.8% Step Time Lambda 207270000 4145400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15084e+03 1.18921e+04 2.78817e+01 4.48065e+01 -8.94020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42754e+04 -1.49796e+04 -1.23541e+05 3.01558e+04 -9.33855e+04 Temperature Pressure (bar) Constr. rmsd 2.95349e+02 -1.67521e+01 1.85741e-04 DD step 207274999 load imb.: force 23.8% Step Time Lambda 207275000 4145500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03741e+03 1.20722e+04 2.84396e+01 6.19100e+01 -8.90660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40974e+04 -1.50088e+04 -1.22972e+05 3.03007e+04 -9.26714e+04 Temperature Pressure (bar) Constr. rmsd 2.96769e+02 -5.51873e+01 1.90085e-04 DD step 207279999 load imb.: force 21.4% Step Time Lambda 207280000 4145600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01735e+03 1.19213e+04 2.88382e+01 6.07257e+01 -8.95752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.50607e+04 -1.23361e+05 3.09270e+04 -9.24340e+04 Temperature Pressure (bar) Constr. rmsd 3.02903e+02 5.75688e+01 2.00123e-04 DD step 207284999 load imb.: force 23.4% Step Time Lambda 207285000 4145700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14612e+03 1.19680e+04 1.23401e+01 6.09955e+01 -8.91756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41644e+04 -1.50324e+04 -1.23185e+05 3.06379e+04 -9.25470e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 -8.88803e+01 1.90296e-04 DD step 207289999 load imb.: force 24.7% Step Time Lambda 207290000 4145800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09239e+03 1.18799e+04 2.19455e+01 6.58139e+01 -8.81788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41742e+04 -1.51122e+04 -1.22405e+05 3.04777e+04 -9.19275e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 2.44726e+01 1.89660e-04 DD step 207294999 load imb.: force 22.2% Step Time Lambda 207295000 4145900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16495e+03 1.20383e+04 1.71340e+01 7.06159e+01 -8.85629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40006e+04 -1.51794e+04 -1.22452e+05 3.06702e+04 -9.17816e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 -8.64192e+01 1.91459e-04 DD step 207299999 load imb.: force 26.6% Step Time Lambda 207300000 4146000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11426e+03 1.19201e+04 1.63338e+01 5.94523e+01 -8.91388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37620e+04 -1.51921e+04 -1.22983e+05 3.07609e+04 -9.22219e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -6.13594e+01 2.02884e-04 DD step 207304999 load imb.: force 22.5% Step Time Lambda 207305000 4146100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10417e+03 1.19405e+04 1.73599e+01 7.59048e+01 -8.88702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43323e+04 -1.50917e+04 -1.23156e+05 3.09322e+04 -9.22240e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 -2.09168e+01 2.05774e-04 DD step 207309999 load imb.: force 24.9% Step Time Lambda 207310000 4146200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91318e+03 1.18476e+04 1.53214e+01 5.99370e+01 -8.94019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39952e+04 -1.50162e+04 -1.23577e+05 3.11185e+04 -9.24588e+04 Temperature Pressure (bar) Constr. rmsd 3.04778e+02 -5.95265e+01 1.97816e-04 DD step 207314999 load imb.: force 22.3% Step Time Lambda 207315000 4146300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01126e+03 1.17014e+04 1.90341e+01 7.05060e+01 -8.92869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35922e+04 -1.49809e+04 -1.23058e+05 3.01875e+04 -9.28702e+04 Temperature Pressure (bar) Constr. rmsd 2.95660e+02 -4.00049e+01 1.99148e-04 DD step 207319999 load imb.: force 24.5% Step Time Lambda 207320000 4146400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02848e+03 1.21308e+04 1.91197e+01 6.89338e+01 -8.92308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45906e+04 -1.52356e+04 -1.23810e+05 3.05563e+04 -9.32533e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 -2.21243e+01 1.95548e-04 DD step 207324999 load imb.: force 24.7% Step Time Lambda 207325000 4146500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16868e+03 1.20391e+04 1.31111e+01 6.67420e+01 -8.89671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42369e+04 -1.51103e+04 -1.23027e+05 3.06149e+04 -9.24119e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 5.51956e+01 1.90392e-04 DD step 207329999 load imb.: force 20.5% Step Time Lambda 207330000 4146600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11682e+03 1.20344e+04 1.42641e+01 5.60695e+01 -8.97093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39330e+04 -1.51431e+04 -1.23564e+05 3.04806e+04 -9.30831e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 2.56339e+00 1.97077e-04 DD step 207334999 load imb.: force 19.9% Step Time Lambda 207335000 4146700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87309e+03 1.19396e+04 1.84461e+01 6.96379e+01 -8.88738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33450e+04 -1.49721e+04 -1.22290e+05 3.08724e+04 -9.14178e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 -3.46002e+01 1.94554e-04 DD step 207339999 load imb.: force 23.1% Step Time Lambda 207340000 4146800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18215e+03 1.16332e+04 6.68990e+00 5.31771e+01 -8.96165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40150e+04 -1.50366e+04 -1.23793e+05 3.06523e+04 -9.31406e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 5.92056e+01 1.85149e-04 DD step 207344999 load imb.: force 21.4% Step Time Lambda 207345000 4146900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02026e+03 1.18519e+04 1.25025e+01 6.21399e+01 -8.93253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34276e+04 -1.50169e+04 -1.22823e+05 3.05197e+04 -9.23033e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 -5.50928e+01 1.91692e-04 DD step 207349999 load imb.: force 25.6% Step Time Lambda 207350000 4147000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94242e+03 1.19878e+04 1.82044e+01 4.24708e+01 -8.87734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46365e+04 -1.50779e+04 -1.23497e+05 3.02988e+04 -9.31982e+04 Temperature Pressure (bar) Constr. rmsd 2.96749e+02 -5.97782e+00 2.00720e-04 DD step 207354999 load imb.: force 21.2% Step Time Lambda 207355000 4147100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03424e+03 1.18378e+04 8.03366e+00 6.04165e+01 -8.98675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40117e+04 -1.50555e+04 -1.23994e+05 3.04229e+04 -9.35713e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 -1.91486e+01 1.84472e-04 DD step 207359999 load imb.: force 23.6% Step Time Lambda 207360000 4147200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96542e+03 1.19975e+04 1.23797e+01 4.72846e+01 -8.94160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34882e+04 -1.50698e+04 -1.22951e+05 3.03498e+04 -9.26017e+04 Temperature Pressure (bar) Constr. rmsd 2.97249e+02 -4.42405e+01 1.85841e-04 DD step 207364999 load imb.: force 19.5% Step Time Lambda 207365000 4147300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01330e+03 1.18859e+04 1.10574e+01 3.79757e+01 -8.91785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42159e+04 -1.50479e+04 -1.23494e+05 3.03797e+04 -9.31144e+04 Temperature Pressure (bar) Constr. rmsd 2.97542e+02 1.02424e+02 2.03033e-04 DD step 207369999 load imb.: force 25.8% Step Time Lambda 207370000 4147400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02948e+03 1.19277e+04 7.85587e+00 4.02563e+01 -8.95572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46877e+04 -1.50776e+04 -1.24317e+05 3.03990e+04 -9.39182e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 6.84775e+01 1.98517e-04 DD step 207374999 load imb.: force 20.6% Step Time Lambda 207375000 4147500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02284e+03 1.19141e+04 9.01179e+00 6.66184e+01 -8.91346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38299e+04 -1.51106e+04 -1.23062e+05 3.08752e+04 -9.21873e+04 Temperature Pressure (bar) Constr. rmsd 3.02395e+02 2.07862e+00 1.90843e-04 DD step 207379999 load imb.: force 20.5% Step Time Lambda 207380000 4147600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40078e+03 1.18322e+04 2.25352e+01 3.20530e+01 -8.95935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42171e+04 -1.49451e+04 -1.23468e+05 3.04031e+04 -9.30650e+04 Temperature Pressure (bar) Constr. rmsd 2.97771e+02 1.43180e+01 2.11870e-04 DD step 207384999 load imb.: force 22.2% Step Time Lambda 207385000 4147700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09746e+03 1.17420e+04 1.64632e+01 7.02890e+01 -8.93435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34710e+04 -1.50642e+04 -1.22952e+05 2.95783e+04 -9.33741e+04 Temperature Pressure (bar) Constr. rmsd 2.89693e+02 -1.15600e+02 1.87495e-04 DD step 207389999 load imb.: force 20.3% Step Time Lambda 207390000 4147800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09226e+03 1.19784e+04 1.31044e+01 8.14540e+01 -8.81761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43777e+04 -1.51784e+04 -1.22567e+05 3.05760e+04 -9.19910e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 -8.23433e+00 2.13483e-04 DD step 207394999 load imb.: force 24.0% Step Time Lambda 207395000 4147900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22431e+03 1.19658e+04 1.35983e+01 6.22419e+01 -8.87929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38211e+04 -1.51060e+04 -1.22454e+05 3.07555e+04 -9.16986e+04 Temperature Pressure (bar) Constr. rmsd 3.01223e+02 -6.49010e+01 2.10871e-04 DD step 207399999 load imb.: force 22.7% Step Time Lambda 207400000 4148000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98806e+03 1.19615e+04 1.69040e+01 8.52244e+01 -8.91786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39897e+04 -1.50528e+04 -1.23169e+05 3.04334e+04 -9.27360e+04 Temperature Pressure (bar) Constr. rmsd 2.98068e+02 -1.03219e+01 1.90983e-04 DD step 207404999 load imb.: force 22.4% Step Time Lambda 207405000 4148100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14685e+03 1.19528e+04 7.50686e+00 6.88807e+01 -8.91056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47262e+04 -1.49763e+04 -1.23632e+05 3.02489e+04 -9.33832e+04 Temperature Pressure (bar) Constr. rmsd 2.96261e+02 2.91828e+01 1.89724e-04 DD step 207409999 load imb.: force 23.9% Step Time Lambda 207410000 4148200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15031e+03 1.16891e+04 2.45186e+01 4.66871e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34773e+04 -1.49823e+04 -1.22715e+05 3.07304e+04 -9.19847e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 5.86616e+01 2.07059e-04 DD step 207414999 load imb.: force 23.5% Step Time Lambda 207415000 4148300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09879e+03 1.19421e+04 1.23379e+01 5.88609e+01 -8.91655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43508e+04 -1.51111e+04 -1.23515e+05 3.07941e+04 -9.27213e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 7.14302e+00 1.96080e-04 DD step 207419999 load imb.: force 22.1% Step Time Lambda 207420000 4148400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96059e+03 1.19351e+04 2.22134e+01 6.82058e+01 -8.96602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42819e+04 -1.49625e+04 -1.23919e+05 3.10758e+04 -9.28427e+04 Temperature Pressure (bar) Constr. rmsd 3.04360e+02 -1.17882e+02 2.06265e-04 DD step 207424999 load imb.: force 20.2% Step Time Lambda 207425000 4148500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95830e+03 1.21113e+04 1.27435e+01 6.41460e+01 -8.94268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41088e+04 -1.51115e+04 -1.23501e+05 3.07483e+04 -9.27523e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 8.05015e+01 1.91953e-04 DD step 207429999 load imb.: force 21.7% Step Time Lambda 207430000 4148600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01379e+03 1.20223e+04 2.06589e+01 6.37666e+01 -8.94326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37889e+04 -1.51077e+04 -1.23209e+05 3.04812e+04 -9.27276e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 -8.20257e+01 2.01606e-04 DD step 207434999 load imb.: force 19.5% Step Time Lambda 207435000 4148700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12336e+03 1.19618e+04 1.30346e+01 4.45961e+01 -8.97300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.51246e+04 -1.23902e+05 3.08365e+04 -9.30650e+04 Temperature Pressure (bar) Constr. rmsd 3.02016e+02 9.88294e+00 1.98251e-04 DD step 207439999 load imb.: force 20.0% Step Time Lambda 207440000 4148800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05405e+03 1.18812e+04 1.49415e+01 5.25369e+01 -8.88862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43313e+04 -1.50712e+04 -1.23286e+05 3.06666e+04 -9.26194e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 3.10246e+01 1.99710e-04 DD step 207444999 load imb.: force 22.6% Step Time Lambda 207445000 4148900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92003e+03 1.19038e+04 8.95806e+00 6.06258e+01 -8.87353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36549e+04 -1.49207e+04 -1.22418e+05 3.05799e+04 -9.18376e+04 Temperature Pressure (bar) Constr. rmsd 2.99503e+02 1.21487e+02 1.99540e-04 DD step 207449999 load imb.: force 22.3% Step Time Lambda 207450000 4149000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19791e+03 1.20107e+04 1.97477e+01 7.41209e+01 -8.95605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40323e+04 -1.50952e+04 -1.23386e+05 3.09536e+04 -9.24319e+04 Temperature Pressure (bar) Constr. rmsd 3.03163e+02 1.52530e+01 2.06877e-04 DD step 207454999 load imb.: force 19.8% Step Time Lambda 207455000 4149100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91208e+03 1.19419e+04 1.89852e+01 5.37089e+01 -8.94779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41061e+04 -1.48778e+04 -1.23535e+05 3.07530e+04 -9.27823e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 -2.34315e+01 1.88965e-04 DD step 207459999 load imb.: force 23.9% Step Time Lambda 207460000 4149200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19196e+03 1.20042e+04 2.68854e+01 4.36308e+01 -8.85779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40845e+04 -1.50439e+04 -1.22440e+05 3.07876e+04 -9.16520e+04 Temperature Pressure (bar) Constr. rmsd 3.01537e+02 3.87394e+01 2.04945e-04 DD step 207464999 load imb.: force 25.1% Step Time Lambda 207465000 4149300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11938e+03 1.20067e+04 1.97776e+01 5.15898e+01 -8.93208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41244e+04 -1.49500e+04 -1.23198e+05 3.02974e+04 -9.29003e+04 Temperature Pressure (bar) Constr. rmsd 2.96736e+02 -8.57813e+01 1.98442e-04 DD step 207469999 load imb.: force 21.7% Step Time Lambda 207470000 4149400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05189e+03 1.18286e+04 2.07086e+01 5.35618e+01 -8.97080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38126e+04 -1.50977e+04 -1.23664e+05 3.02005e+04 -9.34631e+04 Temperature Pressure (bar) Constr. rmsd 2.95787e+02 -3.95349e+01 1.88868e-04 DD step 207474999 load imb.: force 22.4% Step Time Lambda 207475000 4149500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17501e+03 1.20723e+04 5.94027e+00 5.46971e+01 -8.95769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40499e+04 -1.50817e+04 -1.23401e+05 3.10606e+04 -9.23399e+04 Temperature Pressure (bar) Constr. rmsd 3.04211e+02 1.32844e+01 2.15713e-04 DD step 207479999 load imb.: force 21.8% Step Time Lambda 207480000 4149600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96793e+03 1.18328e+04 1.23429e+01 6.56697e+01 -8.91863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31682e+04 -1.49990e+04 -1.22475e+05 3.04566e+04 -9.20181e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 3.55309e+01 1.95277e-04 DD step 207484999 load imb.: force 22.1% Step Time Lambda 207485000 4149700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87508e+03 1.18384e+04 1.92114e+01 7.01654e+01 -8.97974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37835e+04 -1.50363e+04 -1.23814e+05 3.08281e+04 -9.29863e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 3.72873e+01 2.01670e-04 DD step 207489999 load imb.: force 19.7% Step Time Lambda 207490000 4149800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86777e+03 1.19607e+04 1.49280e+01 6.70000e+01 -8.99920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45979e+04 -1.49049e+04 -1.24584e+05 3.05314e+04 -9.40530e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 3.75510e+01 1.97166e-04 DD step 207494999 load imb.: force 21.1% Step Time Lambda 207495000 4149900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14306e+03 1.20640e+04 1.69128e+01 3.66338e+01 -8.96128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46032e+04 -1.51735e+04 -1.24129e+05 3.08859e+04 -9.32430e+04 Temperature Pressure (bar) Constr. rmsd 3.02500e+02 -5.53370e+01 2.04584e-04 DD step 207499999 load imb.: force 22.5% Step Time Lambda 207500000 4150000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91757e+03 1.17915e+04 1.55964e+01 5.83577e+01 -8.90049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38589e+04 -1.49350e+04 -1.23016e+05 3.09407e+04 -9.20750e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 -3.41036e+01 2.06533e-04 DD step 207504999 load imb.: force 19.9% Step Time Lambda 207505000 4150100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94496e+03 1.19215e+04 1.03298e+01 5.57730e+01 -8.96118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44008e+04 -1.49039e+04 -1.23984e+05 3.13144e+04 -9.26693e+04 Temperature Pressure (bar) Constr. rmsd 3.06697e+02 5.49424e-01 2.08434e-04 DD step 207509999 load imb.: force 22.2% Step Time Lambda 207510000 4150200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93727e+03 1.16668e+04 1.35694e+01 5.35641e+01 -8.94452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37183e+04 -1.48522e+04 -1.23345e+05 3.06711e+04 -9.26734e+04 Temperature Pressure (bar) Constr. rmsd 3.00396e+02 -3.46976e+01 1.95797e-04 DD step 207514999 load imb.: force 24.0% Step Time Lambda 207515000 4150300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98574e+03 1.18103e+04 1.83620e+01 7.45872e+01 -9.00380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38834e+04 -1.49896e+04 -1.24022e+05 3.00968e+04 -9.39252e+04 Temperature Pressure (bar) Constr. rmsd 2.94771e+02 1.66834e+01 1.92985e-04 DD step 207519999 load imb.: force 23.2% Step Time Lambda 207520000 4150400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17121e+03 1.18470e+04 1.07201e+01 4.36983e+01 -8.95262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37697e+04 -1.50301e+04 -1.23253e+05 3.05637e+04 -9.26898e+04 Temperature Pressure (bar) Constr. rmsd 2.99344e+02 -9.55056e+00 1.94698e-04 DD step 207524999 load imb.: force 21.2% Step Time Lambda 207525000 4150500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92501e+03 1.19173e+04 2.64523e+01 5.00079e+01 -8.88809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41478e+04 -1.50540e+04 -1.23164e+05 3.06044e+04 -9.25596e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 -1.77852e+01 1.99829e-04 DD step 207529999 load imb.: force 19.7% Step Time Lambda 207530000 4150600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17480e+03 1.19921e+04 9.35856e+00 6.88553e+01 -8.92816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44501e+04 -1.51449e+04 -1.23632e+05 3.06449e+04 -9.29866e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 3.59255e+01 1.86008e-04 DD step 207534999 load imb.: force 22.1% Step Time Lambda 207535000 4150700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11745e+03 1.18452e+04 1.87789e+01 4.33947e+01 -8.90759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44794e+04 -1.50410e+04 -1.23572e+05 3.03214e+04 -9.32502e+04 Temperature Pressure (bar) Constr. rmsd 2.96971e+02 8.74883e+01 1.88482e-04 DD step 207539999 load imb.: force 21.6% Step Time Lambda 207540000 4150800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05431e+03 1.18464e+04 6.68200e+00 6.82202e+01 -8.92251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40895e+04 -1.49780e+04 -1.23317e+05 3.07485e+04 -9.25684e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 -3.25140e+01 2.05440e-04 DD step 207544999 load imb.: force 24.2% Step Time Lambda 207545000 4150900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07605e+03 1.17623e+04 9.04462e+00 7.25142e+01 -8.94511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39863e+04 -1.50044e+04 -1.23522e+05 3.06604e+04 -9.28614e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 -1.68439e+01 1.93501e-04 DD step 207549999 load imb.: force 24.4% Step Time Lambda 207550000 4151000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07480e+03 1.17141e+04 1.98347e+01 7.23087e+01 -8.91141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36421e+04 -1.49721e+04 -1.22847e+05 3.04660e+04 -9.23813e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 1.27601e+01 1.84229e-04 DD step 207554999 load imb.: force 22.0% Step Time Lambda 207555000 4151100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11854e+03 1.19930e+04 1.25707e+01 7.09078e+01 -8.91261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41979e+04 -1.51787e+04 -1.23308e+05 3.05162e+04 -9.27915e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 -4.19322e+01 1.85659e-04 DD step 207559999 load imb.: force 22.9% Step Time Lambda 207560000 4151200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11710e+03 1.18051e+04 2.64248e+01 5.04255e+01 -8.87669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34323e+04 -1.50123e+04 -1.22213e+05 3.07291e+04 -9.14835e+04 Temperature Pressure (bar) Constr. rmsd 3.00964e+02 1.04099e+01 1.91136e-04 DD step 207564999 load imb.: force 24.6% Step Time Lambda 207565000 4151300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03063e+03 1.19790e+04 1.02481e+01 4.65974e+01 -8.92760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43925e+04 -1.49763e+04 -1.23578e+05 3.04586e+04 -9.31197e+04 Temperature Pressure (bar) Constr. rmsd 2.98315e+02 1.21949e+02 2.01976e-04 DD step 207569999 load imb.: force 21.8% Step Time Lambda 207570000 4151400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97674e+03 1.18288e+04 1.28527e+01 5.71311e+01 -8.88484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32427e+04 -1.49909e+04 -1.22206e+05 3.02102e+04 -9.19963e+04 Temperature Pressure (bar) Constr. rmsd 2.95882e+02 3.11439e+01 1.95980e-04 DD step 207574999 load imb.: force 20.3% Step Time Lambda 207575000 4151500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18599e+03 1.18788e+04 1.81411e+01 4.80231e+01 -8.99060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38947e+04 -1.50140e+04 -1.23684e+05 3.08412e+04 -9.28425e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 1.38271e+02 1.99582e-04 DD step 207579999 load imb.: force 22.1% Step Time Lambda 207580000 4151600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19805e+03 1.17451e+04 1.61536e+01 5.75298e+01 -8.94160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36880e+04 -1.49787e+04 -1.23066e+05 3.05535e+04 -9.25123e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 3.91557e+01 2.06358e-04 DD step 207584999 load imb.: force 20.3% Step Time Lambda 207585000 4151700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13184e+03 1.19338e+04 1.30993e+01 7.48856e+01 -8.97124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37578e+04 -1.51139e+04 -1.23430e+05 3.09892e+04 -9.24413e+04 Temperature Pressure (bar) Constr. rmsd 3.03511e+02 -1.79517e+01 2.05437e-04 DD step 207589999 load imb.: force 22.1% Step Time Lambda 207590000 4151800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16766e+03 1.18652e+04 6.86566e+00 6.53645e+01 -8.98725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36657e+04 -1.50683e+04 -1.23501e+05 3.07614e+04 -9.27399e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 -1.42481e+02 1.99857e-04 DD step 207594999 load imb.: force 22.2% Step Time Lambda 207595000 4151900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96953e+03 1.16784e+04 1.06475e+01 6.04835e+01 -8.88942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36787e+04 -1.49325e+04 -1.22786e+05 3.03638e+04 -9.24227e+04 Temperature Pressure (bar) Constr. rmsd 2.97386e+02 5.55789e-02 1.97011e-04 DD step 207599999 load imb.: force 20.8% Step Time Lambda 207600000 4152000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04703e+03 1.19429e+04 2.27876e+01 7.01725e+01 -8.98529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31048e+04 -1.49441e+04 -1.22819e+05 3.03608e+04 -9.24582e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -1.55844e+02 1.93866e-04 DD step 207604999 load imb.: force 20.4% Step Time Lambda 207605000 4152100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14528e+03 1.17471e+04 1.60147e+01 6.67401e+01 -8.95139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38631e+04 -1.51273e+04 -1.23529e+05 3.07750e+04 -9.27542e+04 Temperature Pressure (bar) Constr. rmsd 3.01414e+02 6.83078e+01 2.13537e-04 DD step 207609999 load imb.: force 22.5% Step Time Lambda 207610000 4152200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04105e+03 1.17234e+04 1.07467e+01 4.85027e+01 -8.96646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37620e+04 -1.49859e+04 -1.23589e+05 3.16975e+04 -9.18912e+04 Temperature Pressure (bar) Constr. rmsd 3.10449e+02 -8.75240e+01 2.11623e-04 DD step 207614999 load imb.: force 21.3% Step Time Lambda 207615000 4152300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25732e+03 1.17569e+04 2.39903e+01 6.38074e+01 -8.87724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39653e+04 -1.51994e+04 -1.22835e+05 3.00644e+04 -9.27706e+04 Temperature Pressure (bar) Constr. rmsd 2.94454e+02 -3.93791e+01 1.87912e-04 DD step 207619999 load imb.: force 20.6% Step Time Lambda 207620000 4152400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07762e+03 1.20084e+04 1.78081e+01 6.28957e+01 -8.87974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40699e+04 -1.51461e+04 -1.22847e+05 3.04903e+04 -9.23563e+04 Temperature Pressure (bar) Constr. rmsd 2.98626e+02 1.79431e+01 1.99221e-04 DD step 207624999 load imb.: force 23.3% Step Time Lambda 207625000 4152500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12861e+03 1.19541e+04 1.14427e+01 3.71096e+01 -8.93578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37075e+04 -1.50005e+04 -1.22934e+05 3.06088e+04 -9.23257e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -5.87717e+01 2.05265e-04 DD step 207629999 load imb.: force 24.4% Step Time Lambda 207630000 4152600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06104e+03 1.19255e+04 1.42525e+01 8.03799e+01 -8.89179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37762e+04 -1.51475e+04 -1.22760e+05 3.05868e+04 -9.21736e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 -3.23419e+01 1.92956e-04 DD step 207634999 load imb.: force 22.5% Step Time Lambda 207635000 4152700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95015e+03 1.18263e+04 1.87518e+01 6.56235e+01 -8.91942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36710e+04 -1.49413e+04 -1.22946e+05 3.07041e+04 -9.22415e+04 Temperature Pressure (bar) Constr. rmsd 3.00720e+02 3.21416e+01 1.91776e-04 DD step 207639999 load imb.: force 23.5% Step Time Lambda 207640000 4152800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07916e+03 1.19534e+04 1.85426e+01 6.15504e+01 -8.91749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38611e+04 -1.50302e+04 -1.22954e+05 3.06482e+04 -9.23054e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 -2.12589e+01 2.04215e-04 DD step 207644999 load imb.: force 24.6% Step Time Lambda 207645000 4152900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20467e+03 1.20746e+04 6.10540e+00 4.38304e+01 -8.91354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42136e+04 -1.51518e+04 -1.23172e+05 3.02137e+04 -9.29579e+04 Temperature Pressure (bar) Constr. rmsd 2.95916e+02 9.63608e+00 1.86832e-04 DD step 207649999 load imb.: force 26.3% Step Time Lambda 207650000 4153000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14565e+03 1.19689e+04 1.60551e+01 5.46232e+01 -8.99348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38412e+04 -1.51610e+04 -1.23752e+05 3.05378e+04 -9.32139e+04 Temperature Pressure (bar) Constr. rmsd 2.99091e+02 2.05040e+01 1.96610e-04 Writing checkpoint, step 207650070 at Wed Apr 8 11:37:38 2015 DD step 207654999 load imb.: force 23.2% Step Time Lambda 207655000 4153100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98012e+03 1.17737e+04 1.09634e+01 8.52837e+01 -8.92020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43773e+04 -1.50773e+04 -1.23807e+05 3.05216e+04 -9.32850e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 -3.84312e+00 2.02108e-04 DD step 207659999 load imb.: force 20.7% Step Time Lambda 207660000 4153200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07517e+03 1.18420e+04 8.74227e+00 4.56572e+01 -8.92544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39202e+04 -1.50343e+04 -1.23237e+05 3.08405e+04 -9.23969e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 -1.60366e+01 2.01529e-04 DD step 207664999 load imb.: force 22.3% Step Time Lambda 207665000 4153300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00738e+03 1.16441e+04 2.04040e+01 4.24907e+01 -8.93510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42404e+04 -1.49580e+04 -1.23835e+05 3.06961e+04 -9.31388e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 3.63005e+01 1.97707e-04 DD step 207669999 load imb.: force 19.7% Step Time Lambda 207670000 4153400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06580e+03 1.20763e+04 1.13917e+01 5.69201e+01 -8.92823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36787e+04 -1.50548e+04 -1.22805e+05 3.06190e+04 -9.21864e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 -1.12168e+02 2.01307e-04 DD step 207674999 load imb.: force 21.0% Step Time Lambda 207675000 4153500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18500e+03 1.17321e+04 1.10163e+01 4.50453e+01 -8.97696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34828e+04 -1.47938e+04 -1.23073e+05 3.04599e+04 -9.26131e+04 Temperature Pressure (bar) Constr. rmsd 2.98328e+02 4.77761e+00 2.09790e-04 DD step 207679999 load imb.: force 20.3% Step Time Lambda 207680000 4153600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05891e+03 1.17755e+04 2.10990e+01 5.09552e+01 -8.94695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36258e+04 -1.49880e+04 -1.23177e+05 3.08652e+04 -9.23116e+04 Temperature Pressure (bar) Constr. rmsd 3.02297e+02 -9.48522e+00 1.92320e-04 DD step 207684999 load imb.: force 22.7% Step Time Lambda 207685000 4153700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98542e+03 1.17564e+04 2.41999e+01 6.80593e+01 -8.88753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38176e+04 -1.48547e+04 -1.22714e+05 3.05282e+04 -9.21852e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 5.54100e+01 1.93479e-04 DD step 207689999 load imb.: force 20.5% Step Time Lambda 207690000 4153800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19560e+03 1.17968e+04 1.79628e+01 7.47077e+01 -8.92318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39674e+04 -1.50572e+04 -1.23171e+05 3.01345e+04 -9.30368e+04 Temperature Pressure (bar) Constr. rmsd 2.95141e+02 4.90174e+01 1.87456e-04 DD step 207694999 load imb.: force 25.1% Step Time Lambda 207695000 4153900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89680e+03 1.21263e+04 1.95475e+01 5.79825e+01 -8.89534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.50303e+04 -1.23537e+05 3.04391e+04 -9.30978e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 1.51092e+02 2.06659e-04 DD step 207699999 load imb.: force 24.0% Step Time Lambda 207700000 4154000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95399e+03 1.18433e+04 1.58588e+01 7.46362e+01 -8.88921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37827e+04 -1.48124e+04 -1.22599e+05 3.10755e+04 -9.15239e+04 Temperature Pressure (bar) Constr. rmsd 3.04357e+02 -5.29609e+01 1.96903e-04 DD step 207704999 load imb.: force 25.1% Step Time Lambda 207705000 4154100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90611e+03 1.20406e+04 2.03974e+01 5.63472e+01 -8.88863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37887e+04 -1.49278e+04 -1.22579e+05 3.06597e+04 -9.19196e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -1.22295e+02 1.92699e-04 DD step 207709999 load imb.: force 22.8% Step Time Lambda 207710000 4154200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06118e+03 1.18823e+04 2.35960e+01 8.19323e+01 -8.91194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39828e+04 -1.50207e+04 -1.23074e+05 3.03410e+04 -9.27329e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 4.79321e+01 1.88069e-04 DD step 207714999 load imb.: force 24.3% Step Time Lambda 207715000 4154300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10240e+03 1.19315e+04 1.83087e+01 6.99016e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40058e+04 -1.50563e+04 -1.23176e+05 3.08736e+04 -9.23019e+04 Temperature Pressure (bar) Constr. rmsd 3.02379e+02 -2.52607e+01 1.98920e-04 DD step 207719999 load imb.: force 26.7% Step Time Lambda 207720000 4154400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09146e+03 1.18099e+04 1.21669e+01 4.96523e+01 -8.94061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39203e+04 -1.48730e+04 -1.23236e+05 3.04810e+04 -9.27552e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 2.60770e-02 1.94059e-04 DD step 207724999 load imb.: force 21.9% Step Time Lambda 207725000 4154500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13701e+03 1.20522e+04 2.34830e+01 9.25817e+01 -8.94541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42772e+04 -1.51583e+04 -1.23584e+05 3.03876e+04 -9.31968e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 -7.71036e+01 1.84434e-04 DD step 207729999 load imb.: force 22.8% Step Time Lambda 207730000 4154600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14341e+03 1.17436e+04 1.94250e+01 3.90923e+01 -8.98489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38958e+04 -1.50275e+04 -1.23827e+05 3.10284e+04 -9.27982e+04 Temperature Pressure (bar) Constr. rmsd 3.03896e+02 -1.22752e+01 2.01727e-04 DD step 207734999 load imb.: force 22.4% Step Time Lambda 207735000 4154700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95634e+03 1.19584e+04 2.02194e+01 4.42041e+01 -8.91820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41136e+04 -1.50988e+04 -1.23415e+05 3.04745e+04 -9.29407e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 -1.04210e+02 1.88340e-04 DD step 207739999 load imb.: force 23.1% Step Time Lambda 207740000 4154800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24359e+03 1.19779e+04 1.78029e+01 5.54236e+01 -8.95963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41599e+04 -1.50808e+04 -1.23542e+05 3.05329e+04 -9.30094e+04 Temperature Pressure (bar) Constr. rmsd 2.99042e+02 -4.21910e+01 2.05972e-04 DD step 207744999 load imb.: force 22.1% Step Time Lambda 207745000 4154900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12540e+03 1.17001e+04 1.91611e+01 6.11833e+01 -8.90055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37151e+04 -1.48966e+04 -1.22711e+05 3.06923e+04 -9.20191e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 1.29841e+02 1.98062e-04 DD step 207749999 load imb.: force 18.8% Step Time Lambda 207750000 4155000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01154e+03 1.17599e+04 1.22426e+01 5.87689e+01 -8.94567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37144e+04 -1.49392e+04 -1.23268e+05 3.07314e+04 -9.25365e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 7.32737e+00 1.88135e-04 DD step 207754999 load imb.: force 20.4% Step Time Lambda 207755000 4155100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05614e+03 1.20951e+04 1.77365e+01 5.37106e+01 -8.90361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43046e+04 -1.52434e+04 -1.23361e+05 3.04166e+04 -9.29448e+04 Temperature Pressure (bar) Constr. rmsd 2.97903e+02 -8.67161e+01 2.02949e-04 DD step 207759999 load imb.: force 19.5% Step Time Lambda 207760000 4155200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15119e+03 1.21981e+04 1.94221e+01 6.44277e+01 -8.95634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47916e+04 -1.52688e+04 -1.24191e+05 3.07447e+04 -9.34459e+04 Temperature Pressure (bar) Constr. rmsd 3.01117e+02 -9.65580e+01 1.97317e-04 DD step 207764999 load imb.: force 19.6% Step Time Lambda 207765000 4155300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01803e+03 1.18968e+04 1.02077e+01 6.28736e+01 -8.94929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38692e+04 -1.48915e+04 -1.23266e+05 3.06684e+04 -9.25974e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 4.13464e+01 2.02347e-04 DD step 207769999 load imb.: force 24.3% Step Time Lambda 207770000 4155400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87414e+03 1.19640e+04 1.69358e+01 4.24671e+01 -8.91827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40074e+04 -1.49876e+04 -1.23280e+05 3.06149e+04 -9.26652e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 -8.77690e+00 1.94531e-04 DD step 207774999 load imb.: force 20.7% Step Time Lambda 207775000 4155500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22101e+03 1.20300e+04 7.57821e+00 5.68580e+01 -8.95429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40360e+04 -1.51553e+04 -1.23419e+05 3.05175e+04 -9.29011e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 7.04252e+01 1.92497e-04 DD step 207779999 load imb.: force 22.8% Step Time Lambda 207780000 4155600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97670e+03 1.18616e+04 2.78474e+01 6.06294e+01 -8.94507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43476e+04 -1.50562e+04 -1.23928e+05 3.04382e+04 -9.34895e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 8.76573e+01 1.94552e-04 DD step 207784999 load imb.: force 23.3% Step Time Lambda 207785000 4155700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03742e+03 1.18448e+04 1.50079e+01 5.48330e+01 -8.89703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40377e+04 -1.50830e+04 -1.23139e+05 3.06581e+04 -9.24809e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -6.29257e+00 1.92887e-04 DD step 207789999 load imb.: force 21.8% Step Time Lambda 207790000 4155800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03554e+03 1.18221e+04 2.52109e+01 5.15446e+01 -8.91656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38210e+04 -1.50238e+04 -1.23076e+05 3.06439e+04 -9.24322e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -4.78686e+01 1.90620e-04 DD step 207794999 load imb.: force 21.6% Step Time Lambda 207795000 4155900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91053e+03 1.19760e+04 2.57036e+01 7.03073e+01 -8.91038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39658e+04 -1.49596e+04 -1.23047e+05 3.05847e+04 -9.24619e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -3.03497e+00 1.95474e-04 DD step 207799999 load imb.: force 21.2% Step Time Lambda 207800000 4156000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00197e+03 1.17816e+04 1.59516e+01 3.78862e+01 -8.89729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31803e+04 -1.48825e+04 -1.22198e+05 3.04740e+04 -9.17242e+04 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 -3.76339e+01 1.94830e-04 DD step 207804999 load imb.: force 21.3% Step Time Lambda 207805000 4156100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06345e+03 1.18307e+04 1.18090e+01 6.58652e+01 -8.92032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37462e+04 -1.50330e+04 -1.23011e+05 3.07456e+04 -9.22650e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 3.38523e+01 1.92272e-04 DD step 207809999 load imb.: force 22.9% Step Time Lambda 207810000 4156200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19103e+03 1.17730e+04 2.84876e+01 4.97178e+01 -8.88909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37358e+04 -1.48514e+04 -1.22436e+05 3.05621e+04 -9.18737e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -5.40424e+01 1.92339e-04 DD step 207814999 load imb.: force 22.4% Step Time Lambda 207815000 4156300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10067e+03 1.21339e+04 1.25084e+01 7.96275e+01 -8.87711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42186e+04 -1.51646e+04 -1.22828e+05 3.04064e+04 -9.24212e+04 Temperature Pressure (bar) Constr. rmsd 2.97804e+02 1.35610e+02 2.05989e-04 DD step 207819999 load imb.: force 22.3% Step Time Lambda 207820000 4156400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94290e+03 1.19376e+04 9.85527e+00 6.50218e+01 -8.92439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34123e+04 -1.49571e+04 -1.22658e+05 3.03054e+04 -9.23524e+04 Temperature Pressure (bar) Constr. rmsd 2.96814e+02 -3.46526e+01 2.01685e-04 DD step 207824999 load imb.: force 20.2% Step Time Lambda 207825000 4156500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16265e+03 1.18830e+04 2.16998e+01 6.89553e+01 -8.92178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32915e+04 -1.49793e+04 -1.22352e+05 3.08239e+04 -9.15284e+04 Temperature Pressure (bar) Constr. rmsd 3.01893e+02 3.55986e+00 2.13198e-04 DD step 207829999 load imb.: force 20.7% Step Time Lambda 207830000 4156600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26722e+03 1.21442e+04 2.34499e+01 6.41276e+01 -8.89290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44184e+04 -1.52149e+04 -1.23063e+05 3.06027e+04 -9.24607e+04 Temperature Pressure (bar) Constr. rmsd 2.99726e+02 6.14571e+01 1.98047e-04 DD step 207834999 load imb.: force 19.7% Step Time Lambda 207835000 4156700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04949e+03 1.20028e+04 1.66167e+01 4.42554e+01 -8.99641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39140e+04 -1.50778e+04 -1.23843e+05 3.02563e+04 -9.35865e+04 Temperature Pressure (bar) Constr. rmsd 2.96334e+02 -5.40697e+01 1.89360e-04 DD step 207839999 load imb.: force 23.4% Step Time Lambda 207840000 4156800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06588e+03 1.19346e+04 2.12879e+01 4.83001e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35344e+04 -1.50574e+04 -1.22978e+05 3.10086e+04 -9.19698e+04 Temperature Pressure (bar) Constr. rmsd 3.03702e+02 -6.33741e+01 2.11022e-04 DD step 207844999 load imb.: force 21.1% Step Time Lambda 207845000 4156900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15628e+03 1.18008e+04 3.37572e+01 4.44158e+01 -8.95595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34634e+04 -1.50124e+04 -1.23000e+05 3.06304e+04 -9.23696e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 -1.11079e+02 1.94217e-04 DD step 207849999 load imb.: force 24.5% Step Time Lambda 207850000 4157000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86502e+03 1.19097e+04 1.76723e+01 3.48700e+01 -8.93975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39925e+04 -1.50251e+04 -1.23588e+05 3.08471e+04 -9.27407e+04 Temperature Pressure (bar) Constr. rmsd 3.02120e+02 -2.50130e+01 1.97806e-04 DD step 207854999 load imb.: force 24.1% Step Time Lambda 207855000 4157100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12604e+03 1.17963e+04 2.06930e+01 7.87461e+01 -8.95552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37684e+04 -1.49644e+04 -1.23266e+05 3.07853e+04 -9.24809e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 -8.18953e+00 1.95621e-04 DD step 207859999 load imb.: force 23.6% Step Time Lambda 207860000 4157200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06122e+03 1.18946e+04 8.30069e+00 5.26777e+01 -8.90456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43158e+04 -1.50408e+04 -1.23385e+05 3.11409e+04 -9.22445e+04 Temperature Pressure (bar) Constr. rmsd 3.04997e+02 3.65118e+01 2.01898e-04 DD step 207864999 load imb.: force 22.1% Step Time Lambda 207865000 4157300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15163e+03 1.18800e+04 8.43270e+00 5.71958e+01 -8.91713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42959e+04 -1.49514e+04 -1.23321e+05 3.09120e+04 -9.24095e+04 Temperature Pressure (bar) Constr. rmsd 3.02755e+02 3.32826e+01 1.95862e-04 DD step 207869999 load imb.: force 20.9% Step Time Lambda 207870000 4157400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14575e+03 1.18658e+04 2.81237e+01 5.42228e+01 -8.95096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36988e+04 -1.49813e+04 -1.23096e+05 3.01765e+04 -9.29193e+04 Temperature Pressure (bar) Constr. rmsd 2.95552e+02 9.70232e+01 1.98097e-04 DD step 207874999 load imb.: force 22.6% Step Time Lambda 207875000 4157500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00303e+03 1.17178e+04 2.23659e+01 6.55886e+01 -8.89725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40101e+04 -1.50715e+04 -1.23245e+05 3.04170e+04 -9.28283e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 1.83288e+01 1.96472e-04 DD step 207879999 load imb.: force 23.6% Step Time Lambda 207880000 4157600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91867e+03 1.18314e+04 1.50033e+01 5.26661e+01 -8.92638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44717e+04 -1.50689e+04 -1.23987e+05 3.08713e+04 -9.31155e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 -5.44524e+00 1.98894e-04 DD step 207884999 load imb.: force 21.8% Step Time Lambda 207885000 4157700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03742e+03 1.17377e+04 1.14285e+01 4.84553e+01 -8.94388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44598e+04 -1.49467e+04 -1.24010e+05 3.05464e+04 -9.34639e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 1.15995e+02 1.91897e-04 DD step 207889999 load imb.: force 20.6% Step Time Lambda 207890000 4157800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24081e+03 1.18691e+04 1.22471e+01 4.43632e+01 -8.93779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38194e+04 -1.51778e+04 -1.23209e+05 3.07913e+04 -9.24173e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 2.14942e+01 2.04435e-04 DD step 207894999 load imb.: force 24.2% Step Time Lambda 207895000 4157900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28527e+03 1.19802e+04 1.57423e+01 6.00878e+01 -8.92542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42992e+04 -1.52674e+04 -1.23479e+05 3.08160e+04 -9.26635e+04 Temperature Pressure (bar) Constr. rmsd 3.01815e+02 -4.98628e+01 2.12836e-04 DD step 207899999 load imb.: force 22.9% Step Time Lambda 207900000 4158000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10701e+03 1.19361e+04 1.26157e+01 6.96545e+01 -8.96175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39830e+04 -1.50830e+04 -1.23558e+05 3.04999e+04 -9.30583e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 6.29052e+01 1.90774e-04 DD step 207904999 load imb.: force 22.7% Step Time Lambda 207905000 4158100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19577e+03 1.19345e+04 1.75996e+01 4.95665e+01 -8.90120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42331e+04 -1.51007e+04 -1.23148e+05 3.03586e+04 -9.27897e+04 Temperature Pressure (bar) Constr. rmsd 2.97336e+02 9.65867e+01 2.05147e-04 DD step 207909999 load imb.: force 22.5% Step Time Lambda 207910000 4158200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05831e+03 1.17682e+04 1.00938e+01 5.89986e+01 -8.97995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38878e+04 -1.50602e+04 -1.23852e+05 3.05600e+04 -9.32919e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 -4.80169e+01 2.02065e-04 DD step 207914999 load imb.: force 21.0% Step Time Lambda 207915000 4158300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03230e+03 1.21206e+04 1.36569e+01 7.82811e+01 -8.92074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45898e+04 -1.50795e+04 -1.23632e+05 3.06415e+04 -9.29904e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 7.04667e+01 2.13376e-04 DD step 207919999 load imb.: force 21.0% Step Time Lambda 207920000 4158400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04312e+03 1.19644e+04 2.20855e+01 6.63370e+01 -8.96174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40948e+04 -1.50373e+04 -1.23654e+05 3.07655e+04 -9.28882e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -5.84479e+00 2.10211e-04 DD step 207924999 load imb.: force 22.6% Step Time Lambda 207925000 4158500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99821e+03 1.16748e+04 1.13167e+01 6.56764e+01 -8.92767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32523e+04 -1.49262e+04 -1.22705e+05 3.03419e+04 -9.23633e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 -4.13089e+01 1.86676e-04 DD step 207929999 load imb.: force 22.7% Step Time Lambda 207930000 4158600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86703e+03 1.18023e+04 5.68506e+00 7.75911e+01 -8.88743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43484e+04 -1.49196e+04 -1.23390e+05 3.09608e+04 -9.24288e+04 Temperature Pressure (bar) Constr. rmsd 3.03234e+02 6.14163e+01 1.97506e-04 DD step 207934999 load imb.: force 23.9% Step Time Lambda 207935000 4158700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98685e+03 1.18262e+04 2.78030e+01 5.74227e+01 -8.89234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.50571e+04 -1.23162e+05 3.08104e+04 -9.23518e+04 Temperature Pressure (bar) Constr. rmsd 3.01760e+02 5.06591e+01 1.90967e-04 DD step 207939999 load imb.: force 21.7% Step Time Lambda 207940000 4158800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00799e+03 1.19185e+04 1.47760e+01 5.87087e+01 -8.97094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32190e+04 -1.50551e+04 -1.22984e+05 3.02702e+04 -9.27133e+04 Temperature Pressure (bar) Constr. rmsd 2.96469e+02 -5.48692e+01 1.94149e-04 DD step 207944999 load imb.: force 22.7% Step Time Lambda 207945000 4158900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16981e+03 1.18107e+04 1.00423e+01 5.06687e+01 -8.93637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42062e+04 -1.49836e+04 -1.23512e+05 3.07757e+04 -9.27366e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 2.28527e+01 2.05985e-04 DD step 207949999 load imb.: force 22.9% Step Time Lambda 207950000 4159000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11433e+03 1.18085e+04 1.40292e+01 6.47556e+01 -8.94302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39716e+04 -1.51901e+04 -1.23590e+05 3.09566e+04 -9.26337e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 2.77942e+01 1.90676e-04 DD step 207954999 load imb.: force 21.6% Step Time Lambda 207955000 4159100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05359e+03 1.21106e+04 3.49745e+01 5.92667e+01 -8.91835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43383e+04 -1.50564e+04 -1.23320e+05 3.07668e+04 -9.25530e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 -4.08234e+01 1.90771e-04 DD step 207959999 load imb.: force 22.5% Step Time Lambda 207960000 4159200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08859e+03 1.17634e+04 1.84158e+01 5.27038e+01 -8.97769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32615e+04 -1.48433e+04 -1.22959e+05 3.03158e+04 -9.26428e+04 Temperature Pressure (bar) Constr. rmsd 2.96917e+02 -8.73671e+01 2.02379e-04 DD step 207964999 load imb.: force 22.1% Step Time Lambda 207965000 4159300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04932e+03 1.18055e+04 1.75111e+01 4.98822e+01 -8.96116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41385e+04 -1.49362e+04 -1.23764e+05 3.08215e+04 -9.29426e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 8.44967e+01 1.97347e-04 DD step 207969999 load imb.: force 22.4% Step Time Lambda 207970000 4159400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03692e+03 1.20138e+04 3.57545e+01 6.15780e+01 -8.94627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43341e+04 -1.51465e+04 -1.23795e+05 3.02452e+04 -9.35501e+04 Temperature Pressure (bar) Constr. rmsd 2.96225e+02 1.46149e+01 1.96502e-04 DD step 207974999 load imb.: force 22.4% Step Time Lambda 207975000 4159500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07880e+03 1.20449e+04 1.56342e+01 6.61732e+01 -8.94092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46367e+04 -1.50718e+04 -1.23912e+05 3.10093e+04 -9.29029e+04 Temperature Pressure (bar) Constr. rmsd 3.03708e+02 5.30527e+01 2.04159e-04 DD step 207979999 load imb.: force 21.1% Step Time Lambda 207980000 4159600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05796e+03 1.21546e+04 9.26056e+00 3.57216e+01 -8.89364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.50910e+04 -1.22724e+05 3.02729e+04 -9.24506e+04 Temperature Pressure (bar) Constr. rmsd 2.96496e+02 -7.58038e+01 1.89376e-04 DD step 207984999 load imb.: force 22.0% Step Time Lambda 207985000 4159700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06676e+03 1.21498e+04 1.16213e+01 5.65769e+01 -8.88517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44072e+04 -1.50930e+04 -1.23067e+05 3.07718e+04 -9.22953e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 5.52316e+01 2.02391e-04 DD step 207989999 load imb.: force 22.1% Step Time Lambda 207990000 4159800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99490e+03 1.17651e+04 1.57245e+01 4.85757e+01 -8.91541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.49023e+04 -1.23219e+05 3.06700e+04 -9.25487e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 2.15085e+01 2.01756e-04 DD step 207994999 load imb.: force 19.6% Step Time Lambda 207995000 4159900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32752e+03 1.18056e+04 1.31154e+01 5.97916e+01 -8.90228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41939e+04 -1.50778e+04 -1.23088e+05 3.04818e+04 -9.26067e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 8.96339e+01 1.97749e-04 DD step 207999999 load imb.: force 23.0% Step Time Lambda 208000000 4160000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11412e+03 1.17955e+04 1.67257e+01 5.22427e+01 -8.96948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.49518e+04 -1.23726e+05 3.03367e+04 -9.33897e+04 Temperature Pressure (bar) Constr. rmsd 2.97120e+02 5.28696e+01 1.91898e-04 DD step 208004999 load imb.: force 20.7% Step Time Lambda 208005000 4160100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02030e+03 1.18925e+04 1.38898e+01 6.58805e+01 -8.90728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44406e+04 -1.51422e+04 -1.23663e+05 3.11117e+04 -9.25512e+04 Temperature Pressure (bar) Constr. rmsd 3.04712e+02 8.19232e+01 2.08628e-04 DD step 208009999 load imb.: force 18.9% Step Time Lambda 208010000 4160200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01314e+03 1.19552e+04 3.01817e+01 5.73143e+01 -8.93043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40602e+04 -1.49845e+04 -1.23293e+05 3.04679e+04 -9.28253e+04 Temperature Pressure (bar) Constr. rmsd 2.98406e+02 8.87525e+01 1.99535e-04 DD step 208014999 load imb.: force 23.0% Step Time Lambda 208015000 4160300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89581e+03 1.17839e+04 1.91451e+01 5.89620e+01 -8.93725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35094e+04 -1.48036e+04 -1.22928e+05 3.06640e+04 -9.22637e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 5.40919e+01 2.03805e-04 DD step 208019999 load imb.: force 21.5% Step Time Lambda 208020000 4160400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27861e+03 1.18307e+04 1.23811e+01 5.38255e+01 -8.89951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38212e+04 -1.50312e+04 -1.22672e+05 3.05580e+04 -9.21140e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 3.89296e+01 2.04090e-04 DD step 208024999 load imb.: force 22.0% Step Time Lambda 208025000 4160500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92142e+03 1.17696e+04 2.50655e+01 7.28953e+01 -8.90951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38829e+04 -1.49554e+04 -1.23144e+05 3.02995e+04 -9.28450e+04 Temperature Pressure (bar) Constr. rmsd 2.96757e+02 -2.26332e+01 1.84729e-04 DD step 208029999 load imb.: force 18.5% Step Time Lambda 208030000 4160600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98890e+03 1.18551e+04 2.29798e+01 6.47722e+01 -8.88717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37505e+04 -1.51166e+04 -1.22807e+05 3.05992e+04 -9.22078e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -3.96438e+01 1.92991e-04 DD step 208034999 load imb.: force 23.5% Step Time Lambda 208035000 4160700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16576e+03 1.19807e+04 1.47903e+01 5.58229e+01 -8.95973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42263e+04 -1.51911e+04 -1.23798e+05 3.08321e+04 -9.29655e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 1.93481e+01 1.94396e-04 DD step 208039999 load imb.: force 21.3% Step Time Lambda 208040000 4160800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09955e+03 1.18399e+04 2.25294e+01 6.24773e+01 -8.97658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36528e+04 -1.50811e+04 -1.23475e+05 3.11157e+04 -9.23596e+04 Temperature Pressure (bar) Constr. rmsd 3.04751e+02 1.46454e+01 2.04768e-04 DD step 208044999 load imb.: force 20.0% Step Time Lambda 208045000 4160900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98752e+03 1.18702e+04 1.59887e+01 5.82801e+01 -8.89562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37426e+04 -1.49415e+04 -1.22708e+05 3.10843e+04 -9.16240e+04 Temperature Pressure (bar) Constr. rmsd 3.04443e+02 1.67189e+01 1.90465e-04 DD step 208049999 load imb.: force 22.0% Step Time Lambda 208050000 4161000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07216e+03 1.20987e+04 1.43772e+01 3.91894e+01 -8.95712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39868e+04 -1.51253e+04 -1.23459e+05 3.08763e+04 -9.25826e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 -3.75953e+01 2.03795e-04 DD step 208054999 load imb.: force 25.3% Step Time Lambda 208055000 4161100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92899e+03 1.19374e+04 2.31896e+01 6.25822e+01 -8.92401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38458e+04 -1.49697e+04 -1.23103e+05 3.03525e+04 -9.27510e+04 Temperature Pressure (bar) Constr. rmsd 2.97276e+02 -4.59828e+01 1.93026e-04 DD step 208059999 load imb.: force 23.3% Step Time Lambda 208060000 4161200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99211e+03 1.18675e+04 3.20154e+01 6.42850e+01 -8.91263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41358e+04 -1.50238e+04 -1.23330e+05 3.08354e+04 -9.24945e+04 Temperature Pressure (bar) Constr. rmsd 3.02005e+02 5.57469e+01 2.02191e-04 DD step 208064999 load imb.: force 19.4% Step Time Lambda 208065000 4161300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11484e+03 1.19776e+04 2.55852e+01 4.74030e+01 -8.84216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.51722e+04 -1.22827e+05 3.06714e+04 -9.21556e+04 Temperature Pressure (bar) Constr. rmsd 3.00399e+02 2.70324e+01 1.93492e-04 DD step 208069999 load imb.: force 21.5% Step Time Lambda 208070000 4161400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05996e+03 1.19650e+04 1.78588e+01 6.53740e+01 -8.94583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39087e+04 -1.50724e+04 -1.23331e+05 3.04885e+04 -9.28426e+04 Temperature Pressure (bar) Constr. rmsd 2.98607e+02 5.29509e+01 1.96179e-04 DD step 208074999 load imb.: force 21.9% Step Time Lambda 208075000 4161500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07904e+03 1.18515e+04 1.61499e+01 5.29177e+01 -8.94433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38527e+04 -1.50671e+04 -1.23364e+05 3.05875e+04 -9.27761e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 -1.08614e+02 1.91721e-04 DD step 208079999 load imb.: force 24.9% Step Time Lambda 208080000 4161600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91464e+03 1.18414e+04 1.19678e+01 6.34271e+01 -8.92763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37814e+04 -1.50580e+04 -1.23284e+05 3.06615e+04 -9.26227e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 -3.59810e+01 1.90270e-04 DD step 208084999 load imb.: force 22.9% Step Time Lambda 208085000 4161700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01992e+03 1.18951e+04 3.11400e+01 5.50670e+01 -8.90484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38101e+04 -1.51265e+04 -1.22984e+05 3.03178e+04 -9.26660e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 -3.18516e+01 1.97364e-04 DD step 208089999 load imb.: force 24.6% Step Time Lambda 208090000 4161800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13846e+03 1.18368e+04 1.29677e+01 6.28074e+01 -9.00320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.49905e+04 -1.24076e+05 3.07401e+04 -9.33358e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 -1.01905e+01 1.95386e-04 DD step 208094999 load imb.: force 22.1% Step Time Lambda 208095000 4161900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10935e+03 1.16193e+04 2.48913e+01 5.44402e+01 -8.93613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38254e+04 -1.49169e+04 -1.23296e+05 3.13768e+04 -9.19189e+04 Temperature Pressure (bar) Constr. rmsd 3.07308e+02 -1.13365e+01 1.93888e-04 DD step 208099999 load imb.: force 20.5% Step Time Lambda 208100000 4162000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08270e+03 1.18996e+04 2.77065e+01 6.88677e+01 -8.87365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34922e+04 -1.49659e+04 -1.22116e+05 3.07020e+04 -9.14138e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 -1.79334e+01 2.02672e-04 DD step 208104999 load imb.: force 20.5% Step Time Lambda 208105000 4162100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13284e+03 1.19100e+04 1.25182e+01 4.91894e+01 -8.93737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41959e+04 -1.50395e+04 -1.23505e+05 3.07134e+04 -9.27911e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 -2.34035e+01 2.05418e-04 Writing checkpoint, step 208107755 at Wed Apr 8 11:52:38 2015 DD step 208109999 load imb.: force 22.6% Step Time Lambda 208110000 4162200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98971e+03 1.18813e+04 1.45443e+01 6.04270e+01 -8.93757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43712e+04 -1.49811e+04 -1.23782e+05 3.07695e+04 -9.30125e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 7.92400e+01 1.93483e-04 DD step 208114999 load imb.: force 25.0% Step Time Lambda 208115000 4162300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97658e+03 1.17619e+04 1.27630e+01 5.01849e+01 -8.91757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38381e+04 -1.48526e+04 -1.23065e+05 3.09257e+04 -9.21392e+04 Temperature Pressure (bar) Constr. rmsd 3.02890e+02 6.18934e+01 1.95057e-04 DD step 208119999 load imb.: force 27.4% Step Time Lambda 208120000 4162400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87982e+03 1.18917e+04 1.11393e+01 5.59091e+01 -8.93170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40674e+04 -1.50299e+04 -1.23576e+05 3.06502e+04 -9.29255e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 4.93751e+01 1.96627e-04 DD step 208124999 load imb.: force 24.5% Step Time Lambda 208125000 4162500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94156e+03 1.20731e+04 1.04636e+01 6.71557e+01 -8.89975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46714e+04 -1.50787e+04 -1.23655e+05 3.02598e+04 -9.33955e+04 Temperature Pressure (bar) Constr. rmsd 2.96368e+02 4.12112e+01 2.05264e-04 DD step 208129999 load imb.: force 22.9% Step Time Lambda 208130000 4162600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02182e+03 1.18800e+04 3.07135e+01 5.25258e+01 -8.95648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35745e+04 -1.49976e+04 -1.23152e+05 3.08261e+04 -9.23257e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 -9.36793e+01 2.12391e-04 DD step 208134999 load imb.: force 22.2% Step Time Lambda 208135000 4162700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22282e+03 1.17649e+04 9.50537e+00 5.91468e+01 -8.98457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36750e+04 -1.48903e+04 -1.23355e+05 3.02563e+04 -9.30983e+04 Temperature Pressure (bar) Constr. rmsd 2.96333e+02 1.46392e+01 2.01452e-04 DD step 208139999 load imb.: force 25.4% Step Time Lambda 208140000 4162800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94607e+03 1.18295e+04 2.58006e+01 3.99493e+01 -8.89912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37898e+04 -1.50080e+04 -1.22948e+05 3.00606e+04 -9.28871e+04 Temperature Pressure (bar) Constr. rmsd 2.94417e+02 2.77394e+00 1.87957e-04 DD step 208144999 load imb.: force 20.9% Step Time Lambda 208145000 4162900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95131e+03 1.17998e+04 2.60007e+01 5.49986e+01 -8.95119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33858e+04 -1.49631e+04 -1.23029e+05 3.01890e+04 -9.28397e+04 Temperature Pressure (bar) Constr. rmsd 2.95674e+02 -4.63575e+01 1.97098e-04 DD step 208149999 load imb.: force 23.3% Step Time Lambda 208150000 4163000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03866e+03 1.18444e+04 1.26673e+01 6.40371e+01 -8.93263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38282e+04 -1.48900e+04 -1.23085e+05 3.09061e+04 -9.21786e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 -8.45868e+01 1.97982e-04 DD step 208154999 load imb.: force 21.7% Step Time Lambda 208155000 4163100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95482e+03 1.19976e+04 1.45029e+01 5.86750e+01 -8.91294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40771e+04 -1.50482e+04 -1.23229e+05 3.04949e+04 -9.27343e+04 Temperature Pressure (bar) Constr. rmsd 2.98671e+02 -2.04983e+01 2.09061e-04 DD step 208159999 load imb.: force 21.5% Step Time Lambda 208160000 4163200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12552e+03 1.17789e+04 1.15325e+01 5.51207e+01 -8.93656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41992e+04 -1.49023e+04 -1.23496e+05 3.09233e+04 -9.25726e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 6.64762e+01 1.91524e-04 DD step 208164999 load imb.: force 21.7% Step Time Lambda 208165000 4163300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09294e+03 1.17765e+04 1.52567e+01 6.84615e+01 -8.94900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38052e+04 -1.50004e+04 -1.23342e+05 3.04588e+04 -9.28836e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 -5.84014e+01 1.95172e-04 DD step 208169999 load imb.: force 23.8% Step Time Lambda 208170000 4163400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09049e+03 1.20508e+04 1.57269e+01 5.97911e+01 -8.92261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42524e+04 -1.51809e+04 -1.23443e+05 3.08875e+04 -9.25550e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 -1.24273e+01 2.04982e-04 DD step 208174999 load imb.: force 23.2% Step Time Lambda 208175000 4163500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08049e+03 1.19643e+04 2.68405e+01 7.01396e+01 -8.88139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41479e+04 -1.50074e+04 -1.22827e+05 3.06697e+04 -9.21577e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 8.10795e+01 2.03152e-04 DD step 208179999 load imb.: force 21.4% Step Time Lambda 208180000 4163600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09215e+03 1.19211e+04 1.49595e+01 4.16796e+01 -8.90512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43701e+04 -1.49964e+04 -1.23348e+05 3.10610e+04 -9.22868e+04 Temperature Pressure (bar) Constr. rmsd 3.04214e+02 7.73803e+01 2.12132e-04 DD step 208184999 load imb.: force 21.0% Step Time Lambda 208185000 4163700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14244e+03 1.19935e+04 1.64160e+01 6.15998e+01 -8.91430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44206e+04 -1.51288e+04 -1.23478e+05 3.08428e+04 -9.26356e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 1.13610e+02 2.00592e-04 DD step 208189999 load imb.: force 18.9% Step Time Lambda 208190000 4163800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16366e+03 1.18288e+04 1.22198e+01 6.24125e+01 -8.92850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38387e+04 -1.50030e+04 -1.23060e+05 3.04844e+04 -9.25752e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 1.24325e+00 2.01662e-04 DD step 208194999 load imb.: force 22.2% Step Time Lambda 208195000 4163900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99814e+03 1.20345e+04 7.72624e+00 5.66060e+01 -8.94335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41178e+04 -1.50436e+04 -1.23498e+05 3.05507e+04 -9.29472e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -1.65468e+01 2.03927e-04 DD step 208199999 load imb.: force 21.6% Step Time Lambda 208200000 4164000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00342e+03 1.17267e+04 2.08092e+01 5.99801e+01 -8.91151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40659e+04 -1.49356e+04 -1.23306e+05 3.08521e+04 -9.24535e+04 Temperature Pressure (bar) Constr. rmsd 3.02168e+02 -7.22617e+01 1.91153e-04 DD step 208204999 load imb.: force 23.2% Step Time Lambda 208205000 4164100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98888e+03 1.20093e+04 2.03361e+01 6.58560e+01 -8.90848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37874e+04 -1.48544e+04 -1.22642e+05 3.06254e+04 -9.20168e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 -6.01839e+01 1.89551e-04 DD step 208209999 load imb.: force 24.2% Step Time Lambda 208210000 4164200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91331e+03 1.15466e+04 2.30982e+01 6.50315e+01 -8.91098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35317e+04 -1.47706e+04 -1.22864e+05 3.07195e+04 -9.21446e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -4.29615e+00 1.99922e-04 DD step 208214999 load imb.: force 21.8% Step Time Lambda 208215000 4164300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06493e+03 1.19646e+04 1.52326e+01 6.28887e+01 -8.93152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37509e+04 -1.49722e+04 -1.22931e+05 3.09940e+04 -9.19366e+04 Temperature Pressure (bar) Constr. rmsd 3.03559e+02 9.36596e+00 1.94760e-04 DD step 208219999 load imb.: force 24.5% Step Time Lambda 208220000 4164400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84570e+03 1.20328e+04 2.28597e+01 5.55684e+01 -8.90106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44317e+04 -1.49435e+04 -1.23429e+05 3.01946e+04 -9.32343e+04 Temperature Pressure (bar) Constr. rmsd 2.95729e+02 6.61396e+01 1.95094e-04 DD step 208224999 load imb.: force 22.5% Step Time Lambda 208225000 4164500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94138e+03 1.18180e+04 1.03347e+01 5.05212e+01 -8.88433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41229e+04 -1.49964e+04 -1.23142e+05 3.08938e+04 -9.22485e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 2.75958e+01 1.99823e-04 DD step 208229999 load imb.: force 20.3% Step Time Lambda 208230000 4164600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11883e+03 1.18721e+04 1.70363e+01 4.46048e+01 -8.97931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43996e+04 -1.51173e+04 -1.24257e+05 3.08458e+04 -9.34116e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 -2.16608e+01 1.98198e-04 DD step 208234999 load imb.: force 24.7% Step Time Lambda 208235000 4164700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11363e+03 1.19351e+04 9.59687e+00 4.67810e+01 -8.92799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39977e+04 -1.50136e+04 -1.23186e+05 3.05746e+04 -9.26114e+04 Temperature Pressure (bar) Constr. rmsd 2.99451e+02 3.28566e+01 2.02128e-04 DD step 208239999 load imb.: force 21.5% Step Time Lambda 208240000 4164800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16583e+03 1.19595e+04 1.49937e+01 6.14507e+01 -9.00359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36177e+04 -1.49809e+04 -1.23433e+05 3.12775e+04 -9.21552e+04 Temperature Pressure (bar) Constr. rmsd 3.06335e+02 7.16891e+01 2.00515e-04 DD step 208244999 load imb.: force 21.3% Step Time Lambda 208245000 4164900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10397e+03 1.19238e+04 1.41947e+01 5.85925e+01 -8.92454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44243e+04 -1.50421e+04 -1.23611e+05 3.07973e+04 -9.28141e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 1.61467e+01 2.08989e-04 DD step 208249999 load imb.: force 21.9% Step Time Lambda 208250000 4165000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08099e+03 1.16543e+04 1.41116e+01 7.24268e+01 -8.89193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36020e+04 -1.47928e+04 -1.22492e+05 3.11612e+04 -9.13310e+04 Temperature Pressure (bar) Constr. rmsd 3.05197e+02 5.85778e+01 1.97062e-04 DD step 208254999 load imb.: force 22.7% Step Time Lambda 208255000 4165100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82823e+03 1.21068e+04 2.07255e+01 5.37318e+01 -8.92753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39632e+04 -1.49728e+04 -1.23202e+05 3.08799e+04 -9.23220e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 -7.45038e+01 1.98497e-04 DD step 208259999 load imb.: force 23.4% Step Time Lambda 208260000 4165200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07605e+03 1.19750e+04 2.08387e+01 4.25729e+01 -8.96761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37897e+04 -1.49786e+04 -1.23330e+05 3.09244e+04 -9.24056e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 1.15772e+00 1.98640e-04 DD step 208264999 load imb.: force 21.1% Step Time Lambda 208265000 4165300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19865e+03 1.17930e+04 2.17922e+01 4.22462e+01 -8.93806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32624e+04 -1.51033e+04 -1.22691e+05 3.08233e+04 -9.18673e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 7.83581e+00 2.03346e-04 DD step 208269999 load imb.: force 21.1% Step Time Lambda 208270000 4165400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03596e+03 1.19306e+04 2.10214e+01 6.90180e+01 -8.99877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39016e+04 -1.50186e+04 -1.23851e+05 3.07821e+04 -9.30693e+04 Temperature Pressure (bar) Constr. rmsd 3.01483e+02 -6.70195e+01 1.93597e-04 DD step 208274999 load imb.: force 19.8% Step Time Lambda 208275000 4165500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99602e+03 1.17440e+04 1.87734e+01 5.12398e+01 -8.90361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34612e+04 -1.50072e+04 -1.22694e+05 3.05825e+04 -9.21120e+04 Temperature Pressure (bar) Constr. rmsd 2.99528e+02 -6.42566e+01 1.97476e-04 DD step 208279999 load imb.: force 22.4% Step Time Lambda 208280000 4165600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10477e+03 1.17867e+04 1.54141e+01 7.31515e+01 -8.91667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38569e+04 -1.49595e+04 -1.23003e+05 3.08898e+04 -9.21132e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 -4.44153e+01 1.92378e-04 DD step 208284999 load imb.: force 19.3% Step Time Lambda 208285000 4165700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94425e+03 1.19296e+04 1.67319e+01 5.92655e+01 -8.96434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37486e+04 -1.50513e+04 -1.23493e+05 3.06792e+04 -9.28143e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 -9.08021e+01 2.06087e-04 DD step 208289999 load imb.: force 22.8% Step Time Lambda 208290000 4165800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30068e+03 1.17098e+04 3.20878e+01 5.85911e+01 -8.99392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32754e+04 -1.49507e+04 -1.23064e+05 3.05115e+04 -9.25527e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 -7.10850e+01 2.00202e-04 DD step 208294999 load imb.: force 24.7% Step Time Lambda 208295000 4165900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08139e+03 1.18499e+04 1.21413e+01 6.26266e+01 -9.01265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39479e+04 -1.49594e+04 -1.24028e+05 3.06959e+04 -9.33318e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 4.18745e+00 1.92505e-04 DD step 208299999 load imb.: force 19.2% Step Time Lambda 208300000 4166000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11311e+03 1.18103e+04 2.15190e+01 5.70950e+01 -8.96362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30726e+04 -1.48769e+04 -1.22584e+05 3.07565e+04 -9.18271e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 -1.23433e+02 1.94917e-04 DD step 208304999 load imb.: force 23.1% Step Time Lambda 208305000 4166100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12851e+03 1.19530e+04 3.24318e+01 4.78306e+01 -8.95012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40342e+04 -1.50123e+04 -1.23386e+05 3.03528e+04 -9.30332e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 -4.72430e+01 1.89251e-04 DD step 208309999 load imb.: force 23.3% Step Time Lambda 208310000 4166200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93393e+03 1.19630e+04 2.31062e+01 7.27030e+01 -8.94381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41492e+04 -1.50666e+04 -1.23661e+05 3.06306e+04 -9.30305e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 1.47586e+01 1.99230e-04 DD step 208314999 load imb.: force 29.6% Step Time Lambda 208315000 4166300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96400e+03 1.19723e+04 1.19159e+01 6.51762e+01 -8.92132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44179e+04 -1.50078e+04 -1.23626e+05 3.05549e+04 -9.30706e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 1.12717e+02 2.01138e-04 DD step 208319999 load imb.: force 22.7% Step Time Lambda 208320000 4166400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91221e+03 1.18187e+04 2.91192e+01 4.71349e+01 -8.94740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39909e+04 -1.49696e+04 -1.23627e+05 3.03157e+04 -9.33117e+04 Temperature Pressure (bar) Constr. rmsd 2.96915e+02 1.57366e+01 1.93198e-04 DD step 208324999 load imb.: force 23.7% Step Time Lambda 208325000 4166500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00149e+03 1.18614e+04 2.47216e+01 4.17925e+01 -8.90093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40017e+04 -1.49444e+04 -1.23026e+05 3.03718e+04 -9.26541e+04 Temperature Pressure (bar) Constr. rmsd 2.97465e+02 4.41267e+01 1.89226e-04 DD step 208329999 load imb.: force 21.3% Step Time Lambda 208330000 4166600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21821e+03 1.17059e+04 1.07980e+01 6.46859e+01 -8.96320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36308e+04 -1.49717e+04 -1.23235e+05 3.00853e+04 -9.31496e+04 Temperature Pressure (bar) Constr. rmsd 2.94658e+02 1.17050e+01 1.89737e-04 DD step 208334999 load imb.: force 21.3% Step Time Lambda 208335000 4166700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89870e+03 1.17189e+04 2.05675e+01 7.05107e+01 -8.91404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38814e+04 -1.49697e+04 -1.23283e+05 3.01385e+04 -9.31444e+04 Temperature Pressure (bar) Constr. rmsd 2.95179e+02 7.70173e+01 1.86398e-04 DD step 208339999 load imb.: force 22.2% Step Time Lambda 208340000 4166800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98817e+03 1.18019e+04 3.42291e+01 5.49734e+01 -8.88450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38920e+04 -1.51302e+04 -1.22988e+05 3.09518e+04 -9.20363e+04 Temperature Pressure (bar) Constr. rmsd 3.03145e+02 -3.18613e+01 2.03276e-04 DD step 208344999 load imb.: force 23.5% Step Time Lambda 208345000 4166900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01888e+03 1.19837e+04 1.57141e+01 5.94168e+01 -8.93237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40015e+04 -1.50688e+04 -1.23316e+05 3.02048e+04 -9.31115e+04 Temperature Pressure (bar) Constr. rmsd 2.95829e+02 5.45018e+01 2.06396e-04 DD step 208349999 load imb.: force 20.9% Step Time Lambda 208350000 4167000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85516e+03 1.15607e+04 2.11237e+01 6.95357e+01 -8.91912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35089e+04 -1.46332e+04 -1.22827e+05 3.10091e+04 -9.18176e+04 Temperature Pressure (bar) Constr. rmsd 3.03707e+02 4.13199e+01 2.01665e-04 DD step 208354999 load imb.: force 22.5% Step Time Lambda 208355000 4167100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13394e+03 1.19270e+04 1.35046e+01 7.23050e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39150e+04 -1.49579e+04 -1.23120e+05 3.09856e+04 -9.21340e+04 Temperature Pressure (bar) Constr. rmsd 3.03476e+02 -2.70115e+01 2.02207e-04 DD step 208359999 load imb.: force 23.0% Step Time Lambda 208360000 4167200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37075e+03 1.20213e+04 3.07089e+01 6.10332e+01 -8.96290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40037e+04 -1.50811e+04 -1.23230e+05 3.01087e+04 -9.31213e+04 Temperature Pressure (bar) Constr. rmsd 2.94888e+02 1.55878e+01 1.98741e-04 DD step 208364999 load imb.: force 21.2% Step Time Lambda 208365000 4167300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00936e+03 1.19101e+04 2.23681e+01 5.35116e+01 -8.91349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43016e+04 -1.51089e+04 -1.23550e+05 3.05830e+04 -9.29670e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 -1.06754e+02 1.94842e-04 DD step 208369999 load imb.: force 21.8% Step Time Lambda 208370000 4167400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11427e+03 1.17692e+04 2.25141e+01 5.38367e+01 -8.97560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35183e+04 -1.49147e+04 -1.23229e+05 3.06611e+04 -9.25680e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -5.25625e+01 1.99787e-04 DD step 208374999 load imb.: force 20.6% Step Time Lambda 208375000 4167500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91455e+03 1.20414e+04 1.32382e+01 5.44217e+01 -8.98897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35209e+04 -1.50334e+04 -1.23420e+05 3.06524e+04 -9.27681e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 9.06441e+00 2.12071e-04 DD step 208379999 load imb.: force 20.4% Step Time Lambda 208380000 4167600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08570e+03 1.18618e+04 1.20398e+01 8.64388e+01 -8.93731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39906e+04 -1.51237e+04 -1.23441e+05 3.08930e+04 -9.25485e+04 Temperature Pressure (bar) Constr. rmsd 3.02570e+02 1.26210e+02 2.03161e-04 DD step 208384999 load imb.: force 20.8% Step Time Lambda 208385000 4167700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12697e+03 1.18689e+04 2.43351e+01 4.23688e+01 -8.93271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38522e+04 -1.50246e+04 -1.23141e+05 3.04079e+04 -9.27334e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 5.62309e+01 1.87087e-04 DD step 208389999 load imb.: force 22.5% Step Time Lambda 208390000 4167800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01321e+03 1.19877e+04 1.24016e+01 7.10276e+01 -8.88587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40963e+04 -1.51317e+04 -1.23002e+05 3.06415e+04 -9.23608e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 2.17909e+01 2.08671e-04 DD step 208394999 load imb.: force 24.2% Step Time Lambda 208395000 4167900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15959e+03 1.19766e+04 1.17108e+01 5.26356e+01 -8.92967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42175e+04 -1.50772e+04 -1.23391e+05 3.06701e+04 -9.27207e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 2.19448e+01 1.89886e-04 DD step 208399999 load imb.: force 19.7% Step Time Lambda 208400000 4168000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07175e+03 1.17956e+04 1.84313e+01 6.72886e+01 -8.90020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41048e+04 -1.50287e+04 -1.23183e+05 3.04177e+04 -9.27649e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 2.44260e+01 2.09944e-04 DD step 208404999 load imb.: force 21.1% Step Time Lambda 208405000 4168100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01331e+03 1.18078e+04 2.07087e+01 7.19895e+01 -8.96796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38787e+04 -1.50109e+04 -1.23655e+05 3.07600e+04 -9.28954e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 2.86950e+01 1.90069e-04 DD step 208409999 load imb.: force 27.1% Step Time Lambda 208410000 4168200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02125e+03 1.18412e+04 1.48387e+01 3.73290e+01 -8.93271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44636e+04 -1.50674e+04 -1.23944e+05 3.07946e+04 -9.31490e+04 Temperature Pressure (bar) Constr. rmsd 3.01605e+02 4.88648e+01 1.91989e-04 DD step 208414999 load imb.: force 21.1% Step Time Lambda 208415000 4168300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04329e+03 1.18662e+04 1.67654e+01 5.87919e+01 -8.90847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36433e+04 -1.50202e+04 -1.22763e+05 3.07360e+04 -9.20272e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -5.36823e+01 2.01529e-04 DD step 208419999 load imb.: force 21.5% Step Time Lambda 208420000 4168400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26206e+03 1.18044e+04 1.54334e+01 6.01917e+01 -8.97116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31571e+04 -1.49345e+04 -1.22661e+05 3.06020e+04 -9.20591e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 4.60121e+01 2.03073e-04 DD step 208424999 load imb.: force 23.7% Step Time Lambda 208425000 4168500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00688e+03 1.19677e+04 2.07113e+01 5.17201e+01 -8.96076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46984e+04 -1.51137e+04 -1.24373e+05 3.06846e+04 -9.36881e+04 Temperature Pressure (bar) Constr. rmsd 3.00529e+02 1.94247e+01 2.08194e-04 DD step 208429999 load imb.: force 21.2% Step Time Lambda 208430000 4168600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20623e+03 1.19919e+04 2.16729e+01 6.47548e+01 -8.96416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45520e+04 -1.51588e+04 -1.24068e+05 3.08414e+04 -9.32264e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 7.67268e+01 2.03513e-04 DD step 208434999 load imb.: force 20.7% Step Time Lambda 208435000 4168700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12105e+03 1.18420e+04 1.06056e+01 5.59096e+01 -8.94339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35527e+04 -1.49794e+04 -1.22936e+05 3.00609e+04 -9.28756e+04 Temperature Pressure (bar) Constr. rmsd 2.94420e+02 -1.80485e+00 1.96397e-04 DD step 208439999 load imb.: force 22.2% Step Time Lambda 208440000 4168800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13360e+03 1.16982e+04 2.04227e+01 4.81119e+01 -8.90290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38442e+04 -1.49795e+04 -1.22952e+05 3.06565e+04 -9.22959e+04 Temperature Pressure (bar) Constr. rmsd 3.00253e+02 2.87708e+01 1.86076e-04 DD step 208444999 load imb.: force 22.7% Step Time Lambda 208445000 4168900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05830e+03 1.16408e+04 3.18636e+01 5.64722e+01 -8.99178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35383e+04 -1.49399e+04 -1.23608e+05 3.03312e+04 -9.32773e+04 Temperature Pressure (bar) Constr. rmsd 2.97067e+02 -7.13364e+01 2.03310e-04 DD step 208449999 load imb.: force 20.2% Step Time Lambda 208450000 4169000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10186e+03 1.19387e+04 1.78685e+01 7.36113e+01 -8.97055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38786e+04 -1.49157e+04 -1.23368e+05 3.08317e+04 -9.25360e+04 Temperature Pressure (bar) Constr. rmsd 3.01969e+02 4.59415e+01 1.98490e-04 DD step 208454999 load imb.: force 24.4% Step Time Lambda 208455000 4169100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25002e+03 1.18965e+04 1.16091e+01 6.68060e+01 -9.00333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36227e+04 -1.51873e+04 -1.23618e+05 3.07546e+04 -9.28637e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 3.66877e+00 1.89575e-04 DD step 208459999 load imb.: force 21.3% Step Time Lambda 208460000 4169200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16284e+03 1.20021e+04 1.42863e+01 5.97058e+01 -8.92132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38371e+04 -1.51673e+04 -1.22979e+05 3.05272e+04 -9.24514e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 6.23519e+01 2.04954e-04 DD step 208464999 load imb.: force 25.3% Step Time Lambda 208465000 4169300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02250e+03 1.18153e+04 1.24372e+01 4.91088e+01 -8.96444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38180e+04 -1.50127e+04 -1.23576e+05 3.05516e+04 -9.30242e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 -4.60723e+01 1.93793e-04 DD step 208469999 load imb.: force 20.5% Step Time Lambda 208470000 4169400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17172e+03 1.18178e+04 1.31576e+01 4.96734e+01 -8.94526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37481e+04 -1.49983e+04 -1.23147e+05 3.06417e+04 -9.25049e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 -5.95510e+01 1.88806e-04 DD step 208474999 load imb.: force 21.4% Step Time Lambda 208475000 4169500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12434e+03 1.18721e+04 2.81857e+01 5.27336e+01 -8.97711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39151e+04 -1.48489e+04 -1.23458e+05 3.08215e+04 -9.26362e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 -3.62767e+01 1.98112e-04 DD step 208479999 load imb.: force 22.1% Step Time Lambda 208480000 4169600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32300e+03 1.19758e+04 2.90393e+01 5.05001e+01 -8.93054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40514e+04 -1.51771e+04 -1.23156e+05 3.07446e+04 -9.24111e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 -9.97680e+01 1.93306e-04 DD step 208484999 load imb.: force 25.2% Step Time Lambda 208485000 4169700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15566e+03 1.20397e+04 1.08972e+01 8.48473e+01 -8.91918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39873e+04 -1.51225e+04 -1.23011e+05 3.04978e+04 -9.25128e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -4.17769e+00 1.87510e-04 DD step 208489999 load imb.: force 21.5% Step Time Lambda 208490000 4169800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10390e+03 1.18592e+04 1.65811e+01 4.33912e+01 -8.95737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37426e+04 -1.50150e+04 -1.23308e+05 3.07270e+04 -9.25813e+04 Temperature Pressure (bar) Constr. rmsd 3.00944e+02 5.59010e+01 1.95160e-04 DD step 208494999 load imb.: force 24.6% Step Time Lambda 208495000 4169900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04995e+03 1.20383e+04 1.22575e+01 3.76045e+01 -8.92107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44203e+04 -1.51385e+04 -1.23631e+05 3.05937e+04 -9.30377e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 2.55718e+01 1.93447e-04 DD step 208499999 load imb.: force 19.3% Step Time Lambda 208500000 4170000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13200e+03 1.18091e+04 1.47076e+01 7.44622e+01 -8.98702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38955e+04 -1.50042e+04 -1.23740e+05 3.06111e+04 -9.31286e+04 Temperature Pressure (bar) Constr. rmsd 2.99808e+02 -1.16300e+00 1.99242e-04 DD step 208504999 load imb.: force 22.7% Step Time Lambda 208505000 4170100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95057e+03 1.20898e+04 3.30336e+01 4.33157e+01 -8.85923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39720e+04 -1.50039e+04 -1.22452e+05 3.09949e+04 -9.14567e+04 Temperature Pressure (bar) Constr. rmsd 3.03567e+02 -6.83146e+01 2.02378e-04 DD step 208509999 load imb.: force 23.7% Step Time Lambda 208510000 4170200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17675e+03 1.18406e+04 2.18527e+01 4.07534e+01 -8.90418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43385e+04 -1.51436e+04 -1.23444e+05 3.04554e+04 -9.29886e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 -2.69026e+01 1.85512e-04 DD step 208514999 load imb.: force 21.1% Step Time Lambda 208515000 4170300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15218e+03 1.18914e+04 2.16440e+01 6.53383e+01 -8.88950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39251e+04 -1.49682e+04 -1.22658e+05 3.03353e+04 -9.23224e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 -6.02961e+01 1.94724e-04 DD step 208519999 load imb.: force 20.6% Step Time Lambda 208520000 4170400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90850e+03 1.18141e+04 1.42196e+01 6.70878e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36518e+04 -1.49864e+04 -1.23192e+05 3.03905e+04 -9.28016e+04 Temperature Pressure (bar) Constr. rmsd 2.97647e+02 6.70041e+01 2.07364e-04 DD step 208524999 load imb.: force 18.8% Step Time Lambda 208525000 4170500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16067e+03 1.19976e+04 2.16432e+01 6.49719e+01 -8.88995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39979e+04 -1.49843e+04 -1.22637e+05 3.02463e+04 -9.23905e+04 Temperature Pressure (bar) Constr. rmsd 2.96235e+02 -3.93339e+00 1.94143e-04 DD step 208529999 load imb.: force 23.2% Step Time Lambda 208530000 4170600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23592e+03 1.20471e+04 1.47279e+01 6.02786e+01 -8.95542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38609e+04 -1.53097e+04 -1.23367e+05 3.06315e+04 -9.27353e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -1.76108e+02 2.00833e-04 DD step 208534999 load imb.: force 22.1% Step Time Lambda 208535000 4170700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12444e+03 1.19468e+04 2.51752e+01 3.61807e+01 -8.88586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44045e+04 -1.49837e+04 -1.23114e+05 3.13311e+04 -9.17831e+04 Temperature Pressure (bar) Constr. rmsd 3.06860e+02 8.83368e+01 1.98789e-04 DD step 208539999 load imb.: force 20.5% Step Time Lambda 208540000 4170800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11682e+03 1.19475e+04 1.24396e+01 4.58600e+01 -8.89664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41533e+04 -1.50005e+04 -1.22997e+05 3.05135e+04 -9.24840e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 -6.55020e+01 1.90068e-04 DD step 208544999 load imb.: force 27.0% Step Time Lambda 208545000 4170900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95776e+03 1.20813e+04 1.13576e+01 5.37434e+01 -8.90133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49235e+04 -1.51399e+04 -1.23973e+05 3.10402e+04 -9.29324e+04 Temperature Pressure (bar) Constr. rmsd 3.04011e+02 -1.78867e+01 2.15680e-04 DD step 208549999 load imb.: force 23.6% Step Time Lambda 208550000 4171000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21958e+03 1.17726e+04 1.54545e+01 5.45131e+01 -8.90478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37466e+04 -1.50112e+04 -1.22743e+05 3.06655e+04 -9.20779e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 4.95365e+01 2.08997e-04 DD step 208554999 load imb.: force 22.7% Step Time Lambda 208555000 4171100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06635e+03 1.17229e+04 3.03419e+01 5.09072e+01 -8.92326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33767e+04 -1.48947e+04 -1.22633e+05 3.07620e+04 -9.18714e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 -1.17232e+01 1.99017e-04 DD step 208559999 load imb.: force 24.9% Step Time Lambda 208560000 4171200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06759e+03 1.17095e+04 1.61161e+01 5.63189e+01 -8.92322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39305e+04 -1.49318e+04 -1.23245e+05 3.09892e+04 -9.22557e+04 Temperature Pressure (bar) Constr. rmsd 3.03511e+02 9.50618e+01 2.10375e-04 Writing checkpoint, step 208564800 at Wed Apr 8 12:07:38 2015 DD step 208564999 load imb.: force 22.1% Step Time Lambda 208565000 4171300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03623e+03 1.20157e+04 1.96415e+01 6.70614e+01 -8.88348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39108e+04 -1.51462e+04 -1.22753e+05 3.08135e+04 -9.19397e+04 Temperature Pressure (bar) Constr. rmsd 3.01791e+02 -3.90874e+01 1.89878e-04 DD step 208569999 load imb.: force 22.7% Step Time Lambda 208570000 4171400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93283e+03 1.20174e+04 3.73547e+01 9.00167e+01 -8.93730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40324e+04 -1.49621e+04 -1.23290e+05 3.08268e+04 -9.24631e+04 Temperature Pressure (bar) Constr. rmsd 3.01921e+02 -1.09270e+02 1.86832e-04 DD step 208574999 load imb.: force 22.3% Step Time Lambda 208575000 4171500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01686e+03 1.17992e+04 1.18900e+01 5.81231e+01 -8.98657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35686e+04 -1.49271e+04 -1.23475e+05 3.04714e+04 -9.30038e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 -3.01619e+00 1.96803e-04 DD step 208579999 load imb.: force 20.8% Step Time Lambda 208580000 4171600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93919e+03 1.16499e+04 9.16813e+00 7.06622e+01 -8.92794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34190e+04 -1.48974e+04 -1.22927e+05 3.06537e+04 -9.22731e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -1.92296e+01 1.81177e-04 DD step 208584999 load imb.: force 22.8% Step Time Lambda 208585000 4171700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05541e+03 1.18788e+04 1.53308e+01 4.46634e+01 -8.92914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41365e+04 -1.51439e+04 -1.23577e+05 3.05817e+04 -9.29958e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 1.51479e+01 1.87095e-04 DD step 208589999 load imb.: force 21.5% Step Time Lambda 208590000 4171800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98621e+03 1.19595e+04 1.27978e+01 4.19130e+01 -8.88593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39606e+04 -1.49741e+04 -1.22794e+05 3.06491e+04 -9.21445e+04 Temperature Pressure (bar) Constr. rmsd 3.00180e+02 8.60637e+01 2.07710e-04 DD step 208594999 load imb.: force 20.8% Step Time Lambda 208595000 4171900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07387e+03 1.18596e+04 8.18155e+00 4.99228e+01 -8.94702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44621e+04 -1.51271e+04 -1.24068e+05 3.05994e+04 -9.34684e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 7.78160e+01 1.99492e-04 DD step 208599999 load imb.: force 20.5% Step Time Lambda 208600000 4172000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06054e+03 1.18213e+04 1.95730e+01 4.94127e+01 -8.95719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38455e+04 -1.50435e+04 -1.23510e+05 3.07084e+04 -9.28017e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 2.40542e+00 1.99888e-04 DD step 208604999 load imb.: force 19.7% Step Time Lambda 208605000 4172100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92172e+03 1.14949e+04 2.50414e+01 6.06412e+01 -8.89514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44071e+04 -1.49282e+04 -1.23784e+05 3.09036e+04 -9.28807e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 5.51430e+01 1.96710e-04 DD step 208609999 load imb.: force 21.9% Step Time Lambda 208610000 4172200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04693e+03 1.18762e+04 9.34097e+00 6.86939e+01 -8.89338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39556e+04 -1.50767e+04 -1.22965e+05 3.08176e+04 -9.21474e+04 Temperature Pressure (bar) Constr. rmsd 3.01831e+02 -6.49427e+01 2.03043e-04 DD step 208614999 load imb.: force 23.9% Step Time Lambda 208615000 4172300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00154e+03 1.18839e+04 1.09050e+01 8.31243e+01 -8.88422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38075e+04 -1.50706e+04 -1.22741e+05 3.05808e+04 -9.21601e+04 Temperature Pressure (bar) Constr. rmsd 2.99511e+02 -4.67045e+01 1.84614e-04 DD step 208619999 load imb.: force 21.1% Step Time Lambda 208620000 4172400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13152e+03 1.19019e+04 1.78194e+01 4.90557e+01 -8.90099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37707e+04 -1.49540e+04 -1.22634e+05 3.10962e+04 -9.15381e+04 Temperature Pressure (bar) Constr. rmsd 3.04559e+02 -8.91492e+01 2.02711e-04 DD step 208624999 load imb.: force 22.8% Step Time Lambda 208625000 4172500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21866e+03 1.18702e+04 1.81563e+01 8.67861e+01 -8.94708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44204e+04 -1.50593e+04 -1.23757e+05 3.01752e+04 -9.35816e+04 Temperature Pressure (bar) Constr. rmsd 2.95539e+02 5.25093e+01 1.99204e-04 DD step 208629999 load imb.: force 23.9% Step Time Lambda 208630000 4172600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08354e+03 1.19470e+04 1.80465e+01 6.62229e+01 -8.93886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43314e+04 -1.51363e+04 -1.23741e+05 3.09751e+04 -9.27663e+04 Temperature Pressure (bar) Constr. rmsd 3.03374e+02 -1.30033e+01 1.99545e-04 DD step 208634999 load imb.: force 22.1% Step Time Lambda 208635000 4172700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14585e+03 1.19985e+04 2.29034e+01 7.37704e+01 -8.96672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45542e+04 -1.51164e+04 -1.24097e+05 3.09733e+04 -9.31236e+04 Temperature Pressure (bar) Constr. rmsd 3.03356e+02 -8.26711e+00 1.98918e-04 DD step 208639999 load imb.: force 20.6% Step Time Lambda 208640000 4172800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02685e+03 1.21600e+04 1.72317e+01 4.78813e+01 -8.94154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47758e+04 -1.50510e+04 -1.23990e+05 3.03399e+04 -9.36505e+04 Temperature Pressure (bar) Constr. rmsd 2.97153e+02 3.11506e+01 2.01446e-04 DD step 208644999 load imb.: force 21.0% Step Time Lambda 208645000 4172900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97693e+03 1.18363e+04 1.32765e+01 8.00882e+01 -8.89744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30357e+04 -1.49591e+04 -1.22063e+05 2.99334e+04 -9.21292e+04 Temperature Pressure (bar) Constr. rmsd 2.93171e+02 -3.18960e+01 1.86248e-04 DD step 208649999 load imb.: force 21.5% Step Time Lambda 208650000 4173000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22000e+03 1.20465e+04 1.69055e+01 4.99040e+01 -8.94600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41173e+04 -1.50254e+04 -1.23269e+05 3.05158e+04 -9.27537e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 1.93602e+02 1.96384e-04 DD step 208654999 load imb.: force 19.3% Step Time Lambda 208655000 4173100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03346e+03 1.20511e+04 1.96810e+01 4.17181e+01 -8.88228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40661e+04 -1.48862e+04 -1.22629e+05 3.11622e+04 -9.14669e+04 Temperature Pressure (bar) Constr. rmsd 3.05206e+02 1.93588e+01 1.99280e-04 DD step 208659999 load imb.: force 20.6% Step Time Lambda 208660000 4173200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16724e+03 1.17445e+04 2.02572e+01 4.31039e+01 -8.90952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39372e+04 -1.51149e+04 -1.23172e+05 3.04186e+04 -9.27536e+04 Temperature Pressure (bar) Constr. rmsd 2.97924e+02 7.00835e+00 1.93229e-04 DD step 208664999 load imb.: force 25.5% Step Time Lambda 208665000 4173300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10819e+03 1.20180e+04 1.82813e+01 4.83473e+01 -8.94882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41033e+04 -1.51229e+04 -1.23522e+05 3.02042e+04 -9.33174e+04 Temperature Pressure (bar) Constr. rmsd 2.95824e+02 -5.90893e+01 2.07707e-04 DD step 208669999 load imb.: force 23.0% Step Time Lambda 208670000 4173400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79698e+03 1.19876e+04 2.76818e+01 5.81520e+01 -8.94316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41608e+04 -1.49111e+04 -1.23633e+05 3.07022e+04 -9.29308e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 -5.68127e+01 1.96046e-04 DD step 208674999 load imb.: force 23.2% Step Time Lambda 208675000 4173500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73453e+03 1.20113e+04 1.96774e+01 4.47421e+01 -8.95811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37966e+04 -1.50346e+04 -1.23602e+05 3.02327e+04 -9.33694e+04 Temperature Pressure (bar) Constr. rmsd 2.96103e+02 -5.15010e+00 2.02223e-04 DD step 208679999 load imb.: force 25.1% Step Time Lambda 208680000 4173600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13412e+03 1.18770e+04 1.14101e+01 5.34477e+01 -8.93096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44018e+04 -1.50487e+04 -1.23684e+05 3.04524e+04 -9.32317e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 4.32760e+01 1.92490e-04 DD step 208684999 load imb.: force 21.6% Step Time Lambda 208685000 4173700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07649e+03 1.20377e+04 2.06308e+01 5.05625e+01 -8.96197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40421e+04 -1.51214e+04 -1.23598e+05 3.10786e+04 -9.25192e+04 Temperature Pressure (bar) Constr. rmsd 3.04387e+02 7.75093e+01 2.03571e-04 DD step 208689999 load imb.: force 20.1% Step Time Lambda 208690000 4173800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15403e+03 1.20391e+04 1.99488e+01 6.92379e+01 -8.94545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41288e+04 -1.50997e+04 -1.23401e+05 3.04663e+04 -9.29344e+04 Temperature Pressure (bar) Constr. rmsd 2.98391e+02 -7.79731e+01 1.96105e-04 DD step 208694999 load imb.: force 21.0% Step Time Lambda 208695000 4173900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89691e+03 1.19699e+04 2.64130e+01 4.04539e+01 -8.93330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42895e+04 -1.50506e+04 -1.23739e+05 3.02815e+04 -9.34579e+04 Temperature Pressure (bar) Constr. rmsd 2.96580e+02 3.44833e+01 2.04655e-04 DD step 208699999 load imb.: force 20.3% Step Time Lambda 208700000 4174000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19797e+03 1.18863e+04 1.67086e+01 5.74373e+01 -9.01490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32674e+04 -1.49219e+04 -1.23180e+05 3.04698e+04 -9.27101e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 -3.18256e+01 1.86351e-04 DD step 208704999 load imb.: force 19.8% Step Time Lambda 208705000 4174100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10261e+03 1.18967e+04 1.55753e+01 5.48590e+01 -8.94344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37165e+04 -1.50472e+04 -1.23128e+05 3.09330e+04 -9.21953e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 6.80868e+01 2.04864e-04 DD step 208709999 load imb.: force 20.2% Step Time Lambda 208710000 4174200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11878e+03 1.17234e+04 1.99479e+01 4.67641e+01 -8.92992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37813e+04 -1.49338e+04 -1.23105e+05 3.05428e+04 -9.25625e+04 Temperature Pressure (bar) Constr. rmsd 2.99139e+02 -3.64973e+01 1.82947e-04 DD step 208714999 load imb.: force 23.0% Step Time Lambda 208715000 4174300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12338e+03 1.18661e+04 1.53466e+01 5.83290e+01 -8.92264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38515e+04 -1.49449e+04 -1.22960e+05 3.10121e+04 -9.19477e+04 Temperature Pressure (bar) Constr. rmsd 3.03736e+02 -8.08945e-01 1.94227e-04 DD step 208719999 load imb.: force 21.8% Step Time Lambda 208720000 4174400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04922e+03 1.16520e+04 9.67001e+00 4.71925e+01 -8.91153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44239e+04 -1.50543e+04 -1.23835e+05 3.03590e+04 -9.34765e+04 Temperature Pressure (bar) Constr. rmsd 2.97339e+02 -5.35094e+01 1.96727e-04 DD step 208724999 load imb.: force 23.0% Step Time Lambda 208725000 4174500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91069e+03 1.15224e+04 2.08304e+01 5.00307e+01 -8.91478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32453e+04 -1.47935e+04 -1.22683e+05 3.07611e+04 -9.19215e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 6.71186e+01 1.95754e-04 DD step 208729999 load imb.: force 18.8% Step Time Lambda 208730000 4174600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95034e+03 1.20736e+04 2.11916e+01 6.52722e+01 -8.88700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46234e+04 -1.50183e+04 -1.23401e+05 3.07177e+04 -9.26836e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 7.58546e+01 2.00146e-04 DD step 208734999 load imb.: force 22.2% Step Time Lambda 208735000 4174700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12930e+03 1.20023e+04 1.48145e+01 7.00222e+01 -8.94660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39905e+04 -1.50232e+04 -1.23263e+05 3.01874e+04 -9.30759e+04 Temperature Pressure (bar) Constr. rmsd 2.95659e+02 -2.35821e+01 1.91730e-04 DD step 208739999 load imb.: force 22.5% Step Time Lambda 208740000 4174800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11064e+03 1.19999e+04 1.38193e+01 5.75059e+01 -8.88885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50132e+04 -1.51912e+04 -1.23911e+05 3.08894e+04 -9.30217e+04 Temperature Pressure (bar) Constr. rmsd 3.02534e+02 8.13667e+01 2.06432e-04 DD step 208744999 load imb.: force 20.2% Step Time Lambda 208745000 4174900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92992e+03 1.19690e+04 1.22074e+01 5.84942e+01 -8.94604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41201e+04 -1.50125e+04 -1.23623e+05 3.02048e+04 -9.34185e+04 Temperature Pressure (bar) Constr. rmsd 2.95829e+02 -4.71679e+01 1.88120e-04 DD step 208749999 load imb.: force 22.7% Step Time Lambda 208750000 4175000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05632e+03 1.18639e+04 8.28908e+00 5.29194e+01 -8.91314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37816e+04 -1.50158e+04 -1.22947e+05 3.08009e+04 -9.21465e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 3.32657e+01 1.97661e-04 DD step 208754999 load imb.: force 24.7% Step Time Lambda 208755000 4175100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98376e+03 1.19220e+04 1.35488e+01 5.16442e+01 -8.94324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37532e+04 -1.50363e+04 -1.23251e+05 3.07146e+04 -9.25364e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 -7.48831e+01 1.86522e-04 DD step 208759999 load imb.: force 21.2% Step Time Lambda 208760000 4175200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93151e+03 1.20722e+04 1.10127e+01 6.13212e+01 -8.93430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39668e+04 -1.51806e+04 -1.23414e+05 3.02705e+04 -9.31439e+04 Temperature Pressure (bar) Constr. rmsd 2.96472e+02 5.01922e+01 1.93769e-04 DD step 208764999 load imb.: force 21.0% Step Time Lambda 208765000 4175300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03127e+03 1.18935e+04 1.06316e+01 5.55515e+01 -8.88132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33106e+04 -1.48441e+04 -1.21977e+05 3.08143e+04 -9.11626e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 4.52477e+01 1.94382e-04 DD step 208769999 load imb.: force 21.6% Step Time Lambda 208770000 4175400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07392e+03 1.18418e+04 1.05241e+01 7.12770e+01 -8.84678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36918e+04 -1.49307e+04 -1.22093e+05 3.04325e+04 -9.16602e+04 Temperature Pressure (bar) Constr. rmsd 2.98059e+02 -4.95184e+00 1.96198e-04 DD step 208774999 load imb.: force 21.8% Step Time Lambda 208775000 4175500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87005e+03 1.19007e+04 2.00918e+01 6.40138e+01 -8.85314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46639e+04 -1.49774e+04 -1.23318e+05 3.07671e+04 -9.25508e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 1.58474e+01 1.88783e-04 DD step 208779999 load imb.: force 25.1% Step Time Lambda 208780000 4175600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97757e+03 1.18172e+04 1.00869e+01 5.98278e+01 -8.87914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40062e+04 -1.49904e+04 -1.22923e+05 3.09876e+04 -9.19357e+04 Temperature Pressure (bar) Constr. rmsd 3.03496e+02 -1.94757e+01 1.90592e-04 DD step 208784999 load imb.: force 21.1% Step Time Lambda 208785000 4175700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88338e+03 1.18294e+04 1.75810e+01 3.87947e+01 -8.96492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34548e+04 -1.49804e+04 -1.23315e+05 3.09857e+04 -9.23296e+04 Temperature Pressure (bar) Constr. rmsd 3.03478e+02 -3.52560e+01 1.93061e-04 DD step 208789999 load imb.: force 21.7% Step Time Lambda 208790000 4175800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17539e+03 1.19390e+04 1.19224e+01 5.05715e+01 -8.94122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37921e+04 -1.50977e+04 -1.23125e+05 3.03213e+04 -9.28037e+04 Temperature Pressure (bar) Constr. rmsd 2.96970e+02 -5.17565e+01 1.93968e-04 DD step 208794999 load imb.: force 23.0% Step Time Lambda 208795000 4175900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08214e+03 1.19173e+04 1.06892e+01 5.17434e+01 -8.87662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39226e+04 -1.49624e+04 -1.22589e+05 3.04574e+04 -9.21319e+04 Temperature Pressure (bar) Constr. rmsd 2.98303e+02 3.75727e+01 2.07912e-04 DD step 208799999 load imb.: force 22.5% Step Time Lambda 208800000 4176000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09818e+03 1.20905e+04 2.20101e+01 7.54210e+01 -8.95473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39743e+04 -1.49867e+04 -1.23222e+05 3.10067e+04 -9.22154e+04 Temperature Pressure (bar) Constr. rmsd 3.03683e+02 2.27138e+01 2.06469e-04 DD step 208804999 load imb.: force 22.7% Step Time Lambda 208805000 4176100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92344e+03 1.18196e+04 1.84671e+01 5.66059e+01 -8.97286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29040e+04 -1.48888e+04 -1.22703e+05 3.05695e+04 -9.21337e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 -4.28207e+01 1.96746e-04 DD step 208809999 load imb.: force 20.5% Step Time Lambda 208810000 4176200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87499e+03 1.18177e+04 9.03418e+00 6.83585e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36512e+04 -1.49851e+04 -1.23058e+05 3.13522e+04 -9.17063e+04 Temperature Pressure (bar) Constr. rmsd 3.07067e+02 -1.96001e+01 2.02154e-04 DD step 208814999 load imb.: force 21.2% Step Time Lambda 208815000 4176300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06210e+03 1.19989e+04 8.76732e+00 5.77664e+01 -8.93093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36936e+04 -1.50980e+04 -1.22973e+05 3.11463e+04 -9.18272e+04 Temperature Pressure (bar) Constr. rmsd 3.05050e+02 -6.88932e+01 2.00931e-04 DD step 208819999 load imb.: force 19.5% Step Time Lambda 208820000 4176400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09403e+03 1.21031e+04 8.21577e+00 5.72205e+01 -8.94391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44741e+04 -1.50663e+04 -1.23717e+05 3.06834e+04 -9.30335e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 -4.10657e+01 1.94175e-04 DD step 208824999 load imb.: force 26.1% Step Time Lambda 208825000 4176500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91332e+03 1.20690e+04 1.51200e+01 7.10879e+01 -8.96491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40852e+04 -1.50207e+04 -1.23687e+05 3.11757e+04 -9.25109e+04 Temperature Pressure (bar) Constr. rmsd 3.05338e+02 5.45804e+01 2.10902e-04 DD step 208829999 load imb.: force 21.3% Step Time Lambda 208830000 4176600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14548e+03 1.19587e+04 1.43107e+01 5.45002e+01 -8.97034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45635e+04 -1.51150e+04 -1.24209e+05 3.03001e+04 -9.39087e+04 Temperature Pressure (bar) Constr. rmsd 2.96762e+02 -8.14681e+00 1.82328e-04 DD step 208834999 load imb.: force 22.8% Step Time Lambda 208835000 4176700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04971e+03 1.19572e+04 2.26555e+01 5.84762e+01 -8.91712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45576e+04 -1.52031e+04 -1.23844e+05 3.07407e+04 -9.31032e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 4.02817e+01 1.92949e-04 DD step 208839999 load imb.: force 21.7% Step Time Lambda 208840000 4176800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07994e+03 1.19031e+04 2.39640e+01 5.65497e+01 -8.94381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41603e+04 -1.50590e+04 -1.23594e+05 3.06408e+04 -9.29530e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 4.20198e+00 1.91638e-04 DD step 208844999 load imb.: force 18.6% Step Time Lambda 208845000 4176900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19038e+03 1.18269e+04 2.92932e+01 7.50724e+01 -8.95830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44657e+04 -1.50261e+04 -1.23953e+05 3.09127e+04 -9.30404e+04 Temperature Pressure (bar) Constr. rmsd 3.02762e+02 -3.21279e+01 2.10794e-04 DD step 208849999 load imb.: force 22.7% Step Time Lambda 208850000 4177000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11527e+03 1.16609e+04 8.80303e+00 6.44614e+01 -8.92404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34386e+04 -1.49192e+04 -1.22749e+05 3.07928e+04 -9.19560e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 3.19261e+01 1.95307e-04 DD step 208854999 load imb.: force 21.5% Step Time Lambda 208855000 4177100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83243e+03 1.18023e+04 2.71201e+01 6.54102e+01 -8.91577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37880e+04 -1.48712e+04 -1.23090e+05 3.06203e+04 -9.24692e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 9.40044e+01 1.99982e-04 DD step 208859999 load imb.: force 20.0% Step Time Lambda 208860000 4177200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88827e+03 1.17954e+04 1.91829e+01 5.52370e+01 -8.92171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36533e+04 -1.48684e+04 -1.22981e+05 3.07049e+04 -9.22758e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 -2.48293e+01 1.94031e-04 DD step 208864999 load imb.: force 22.9% Step Time Lambda 208865000 4177300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09798e+03 1.19854e+04 2.79234e+01 5.37822e+01 -8.94364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.51022e+04 -1.23342e+05 3.06146e+04 -9.27273e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 -9.63397e+01 2.05201e-04 DD step 208869999 load imb.: force 21.3% Step Time Lambda 208870000 4177400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00245e+03 1.17746e+04 2.12779e+01 8.42093e+01 -8.91063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33952e+04 -1.48413e+04 -1.22460e+05 3.06235e+04 -9.18367e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 -1.33829e+02 2.03818e-04 DD step 208874999 load imb.: force 22.1% Step Time Lambda 208875000 4177500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03404e+03 1.17928e+04 1.51644e+01 5.76492e+01 -8.97709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36500e+04 -1.49182e+04 -1.23439e+05 3.06475e+04 -9.27920e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -1.67344e+01 2.00256e-04 DD step 208879999 load imb.: force 22.0% Step Time Lambda 208880000 4177600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00284e+03 1.20246e+04 2.63032e+01 3.80682e+01 -8.91454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39968e+04 -1.50491e+04 -1.23099e+05 3.07316e+04 -9.23678e+04 Temperature Pressure (bar) Constr. rmsd 3.00989e+02 -5.47975e+01 1.90536e-04 DD step 208884999 load imb.: force 23.8% Step Time Lambda 208885000 4177700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05061e+03 1.16356e+04 1.55393e+01 4.46438e+01 -8.96234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31574e+04 -1.48596e+04 -1.22894e+05 3.01227e+04 -9.27712e+04 Temperature Pressure (bar) Constr. rmsd 2.95025e+02 1.27983e+02 2.00833e-04 DD step 208889999 load imb.: force 21.7% Step Time Lambda 208890000 4177800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84739e+03 1.17082e+04 1.98237e+01 3.50547e+01 -8.93335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38166e+04 -1.48587e+04 -1.23398e+05 3.07877e+04 -9.26106e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 -3.53852e+00 1.94936e-04 DD step 208894999 load imb.: force 24.1% Step Time Lambda 208895000 4177900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90267e+03 1.19106e+04 1.02819e+01 4.24682e+01 -8.92701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42531e+04 -1.49121e+04 -1.23569e+05 3.10373e+04 -9.25320e+04 Temperature Pressure (bar) Constr. rmsd 3.03983e+02 3.09148e+01 1.96547e-04 DD step 208899999 load imb.: force 20.4% Step Time Lambda 208900000 4178000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12035e+03 1.20313e+04 1.64690e+01 6.14760e+01 -9.00550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38132e+04 -1.51707e+04 -1.23809e+05 3.08725e+04 -9.29368e+04 Temperature Pressure (bar) Constr. rmsd 3.02368e+02 -6.63834e+01 1.90084e-04 DD step 208904999 load imb.: force 22.3% Step Time Lambda 208905000 4178100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13650e+03 1.17386e+04 1.39521e+01 5.53470e+01 -8.94885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41044e+04 -1.51050e+04 -1.23754e+05 3.06327e+04 -9.31208e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 7.13218e+01 2.05670e-04 DD step 208909999 load imb.: force 20.3% Step Time Lambda 208910000 4178200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98326e+03 1.18730e+04 1.65225e+01 5.06782e+01 -8.93456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41673e+04 -1.49958e+04 -1.23585e+05 3.05446e+04 -9.30408e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -1.07429e+01 1.93079e-04 DD step 208914999 load imb.: force 24.8% Step Time Lambda 208915000 4178300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95539e+03 1.19312e+04 2.00009e+01 4.56384e+01 -8.94737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40551e+04 -1.49441e+04 -1.23521e+05 3.10163e+04 -9.25044e+04 Temperature Pressure (bar) Constr. rmsd 3.03777e+02 -2.30351e+01 2.03210e-04 DD step 208919999 load imb.: force 19.1% Step Time Lambda 208920000 4178400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03286e+03 1.16514e+04 2.43126e+01 6.25986e+01 -8.90521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33162e+04 -1.48504e+04 -1.22447e+05 3.04582e+04 -9.19893e+04 Temperature Pressure (bar) Constr. rmsd 2.98311e+02 2.56882e+01 1.99485e-04 DD step 208924999 load imb.: force 20.4% Step Time Lambda 208925000 4178500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18845e+03 1.18350e+04 2.49115e+01 6.12883e+01 -8.93637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35605e+04 -1.49694e+04 -1.22784e+05 3.07428e+04 -9.20411e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 -4.11845e+01 2.00536e-04 DD step 208929999 load imb.: force 21.7% Step Time Lambda 208930000 4178600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06151e+03 1.17228e+04 2.47448e+01 7.29997e+01 -8.91205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39145e+04 -1.50757e+04 -1.23229e+05 3.06405e+04 -9.25882e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 7.58919e+01 1.86315e-04 DD step 208934999 load imb.: force 24.4% Step Time Lambda 208935000 4178700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90663e+03 1.17809e+04 2.24305e+01 5.82015e+01 -8.92532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36802e+04 -1.50509e+04 -1.23216e+05 3.03951e+04 -9.28210e+04 Temperature Pressure (bar) Constr. rmsd 2.97693e+02 -1.99033e+01 2.00571e-04 DD step 208939999 load imb.: force 23.6% Step Time Lambda 208940000 4178800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00797e+03 1.20235e+04 2.86482e+01 7.45966e+01 -8.92326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46431e+04 -1.50345e+04 -1.23775e+05 3.02345e+04 -9.35410e+04 Temperature Pressure (bar) Constr. rmsd 2.96120e+02 -9.25149e+01 1.97802e-04 DD step 208944999 load imb.: force 22.0% Step Time Lambda 208945000 4178900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10967e+03 1.18139e+04 1.50327e+01 3.64753e+01 -8.93639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36288e+04 -1.48375e+04 -1.22855e+05 3.01169e+04 -9.27382e+04 Temperature Pressure (bar) Constr. rmsd 2.94968e+02 -5.00492e+01 2.03581e-04 DD step 208949999 load imb.: force 18.9% Step Time Lambda 208950000 4179000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23037e+03 1.18887e+04 1.79905e+01 5.55033e+01 -8.90068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40541e+04 -1.51198e+04 -1.22988e+05 3.08771e+04 -9.21111e+04 Temperature Pressure (bar) Constr. rmsd 3.02414e+02 4.23394e+01 2.03084e-04 DD step 208954999 load imb.: force 23.2% Step Time Lambda 208955000 4179100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09168e+03 1.16025e+04 2.44551e+01 4.98752e+01 -8.93478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31456e+04 -1.48519e+04 -1.22577e+05 3.05471e+04 -9.20296e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 9.08881e+01 1.91611e-04 DD step 208959999 load imb.: force 21.7% Step Time Lambda 208960000 4179200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09998e+03 1.20316e+04 7.36448e+00 6.00944e+01 -8.98023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37447e+04 -1.51025e+04 -1.23450e+05 3.03402e+04 -9.31102e+04 Temperature Pressure (bar) Constr. rmsd 2.97156e+02 -1.42923e+01 1.95166e-04 DD step 208964999 load imb.: force 23.2% Step Time Lambda 208965000 4179300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03045e+03 1.17596e+04 2.48251e+01 8.28587e+01 -8.94837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37402e+04 -1.50333e+04 -1.23359e+05 3.01389e+04 -9.32204e+04 Temperature Pressure (bar) Constr. rmsd 2.95184e+02 4.71635e+01 1.95548e-04 DD step 208969999 load imb.: force 22.7% Step Time Lambda 208970000 4179400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05185e+03 1.18722e+04 2.02660e+01 6.07716e+01 -8.94696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39760e+04 -1.50279e+04 -1.23468e+05 3.04776e+04 -9.29908e+04 Temperature Pressure (bar) Constr. rmsd 2.98501e+02 1.33851e+02 1.90360e-04 DD step 208974999 load imb.: force 23.9% Step Time Lambda 208975000 4179500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89381e+03 1.18419e+04 1.21881e+01 6.46007e+01 -8.96126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38995e+04 -1.49149e+04 -1.23614e+05 3.06445e+04 -9.29700e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 8.06515e+01 1.95709e-04 DD step 208979999 load imb.: force 21.2% Step Time Lambda 208980000 4179600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22297e+03 1.16662e+04 1.42639e+01 5.31857e+01 -8.94120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32985e+04 -1.49632e+04 -1.22717e+05 3.07057e+04 -9.20114e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 -1.68029e+01 2.01476e-04 DD step 208984999 load imb.: force 22.7% Step Time Lambda 208985000 4179700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33139e+03 1.19839e+04 1.54232e+01 6.99907e+01 -8.99350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40732e+04 -1.52226e+04 -1.23830e+05 3.03283e+04 -9.35019e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 -6.06698e+00 2.00605e-04 DD step 208989999 load imb.: force 19.5% Step Time Lambda 208990000 4179800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16647e+03 1.18710e+04 1.62294e+01 5.78138e+01 -8.92873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34524e+04 -1.50260e+04 -1.22654e+05 3.05398e+04 -9.21143e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 1.79478e+01 2.01010e-04 DD step 208994999 load imb.: force 22.7% Step Time Lambda 208995000 4179900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99374e+03 1.18381e+04 2.42301e+01 6.54032e+01 -8.89544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38843e+04 -1.50479e+04 -1.22965e+05 3.06971e+04 -9.22680e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 6.74791e+01 1.91775e-04 DD step 208999999 load imb.: force 19.4% Step Time Lambda 209000000 4180000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83992e+03 1.19756e+04 1.43780e+01 5.63546e+01 -8.92000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43250e+04 -1.49693e+04 -1.23608e+05 3.08949e+04 -9.27133e+04 Temperature Pressure (bar) Constr. rmsd 3.02588e+02 6.40281e+01 1.98876e-04 DD step 209004999 load imb.: force 25.4% Step Time Lambda 209005000 4180100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98849e+03 1.19974e+04 2.19829e+01 5.23078e+01 -8.94360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40878e+04 -1.50081e+04 -1.23472e+05 3.07890e+04 -9.26827e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 7.58907e+01 2.07602e-04 DD step 209009999 load imb.: force 19.6% Step Time Lambda 209010000 4180200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30772e+03 1.18026e+04 1.54151e+01 5.27041e+01 -8.98296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35317e+04 -1.49767e+04 -1.23160e+05 3.04887e+04 -9.26708e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 3.17659e+01 1.99537e-04 DD step 209014999 load imb.: force 20.4% Step Time Lambda 209015000 4180300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16018e+03 1.19103e+04 1.11251e+01 4.62485e+01 -8.96469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37282e+04 -1.50005e+04 -1.23248e+05 3.06468e+04 -9.26009e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 -6.48706e+00 2.00427e-04 DD step 209019999 load imb.: force 22.0% Step Time Lambda 209020000 4180400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16544e+03 1.20233e+04 2.21465e+01 4.68327e+01 -8.91546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37156e+04 -1.50998e+04 -1.22712e+05 3.07290e+04 -9.19832e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 9.96904e+01 2.04372e-04 Writing checkpoint, step 209022335 at Wed Apr 8 12:22:38 2015 DD step 209024999 load imb.: force 27.5% Step Time Lambda 209025000 4180500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01351e+03 1.18846e+04 8.76108e+00 6.90218e+01 -8.87977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42326e+04 -1.49158e+04 -1.22970e+05 3.07644e+04 -9.22058e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 6.06679e+01 1.98303e-04 DD step 209029999 load imb.: force 23.6% Step Time Lambda 209030000 4180600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96718e+03 1.19408e+04 8.27402e+00 5.66315e+01 -9.01275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38073e+04 -1.49650e+04 -1.23927e+05 3.07454e+04 -9.31815e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 -4.86138e+01 2.04100e-04 DD step 209034999 load imb.: force 21.7% Step Time Lambda 209035000 4180700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05422e+03 1.20055e+04 1.89773e+01 6.08028e+01 -8.93213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42014e+04 -1.50990e+04 -1.23482e+05 3.04972e+04 -9.29851e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 2.06050e+01 1.97652e-04 DD step 209039999 load imb.: force 22.0% Step Time Lambda 209040000 4180800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14185e+03 1.18852e+04 1.02939e+01 4.54447e+01 -8.93135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41533e+04 -1.50149e+04 -1.23399e+05 3.07588e+04 -9.26401e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -1.09795e+01 1.89335e-04 DD step 209044999 load imb.: force 23.0% Step Time Lambda 209045000 4180900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91594e+03 1.19167e+04 1.74154e+01 6.86915e+01 -8.94044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39330e+04 -1.49029e+04 -1.23321e+05 3.06155e+04 -9.27059e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 4.66909e+01 2.01855e-04 DD step 209049999 load imb.: force 22.0% Step Time Lambda 209050000 4181000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08596e+03 1.17796e+04 1.27532e+01 5.48261e+01 -8.86993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44536e+04 -1.50736e+04 -1.23293e+05 3.08007e+04 -9.24927e+04 Temperature Pressure (bar) Constr. rmsd 3.01665e+02 7.83183e+01 2.00049e-04 DD step 209054999 load imb.: force 19.7% Step Time Lambda 209055000 4181100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83932e+03 1.17670e+04 1.74472e+01 3.63326e+01 -8.86785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36005e+04 -1.48601e+04 -1.22479e+05 3.09320e+04 -9.15470e+04 Temperature Pressure (bar) Constr. rmsd 3.02951e+02 5.10480e+01 1.96796e-04 DD step 209059999 load imb.: force 21.8% Step Time Lambda 209060000 4181200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99164e+03 1.19564e+04 2.12941e+01 5.54970e+01 -8.91965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39982e+04 -1.50456e+04 -1.23215e+05 3.08693e+04 -9.23462e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 4.74316e+01 2.13361e-04 DD step 209064999 load imb.: force 22.4% Step Time Lambda 209065000 4181300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01164e+03 1.18705e+04 2.30613e+01 5.73354e+01 -8.96023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35282e+04 -1.48680e+04 -1.23036e+05 3.08188e+04 -9.22172e+04 Temperature Pressure (bar) Constr. rmsd 3.01843e+02 -1.04578e+02 1.93533e-04 DD step 209069999 load imb.: force 21.0% Step Time Lambda 209070000 4181400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02666e+03 1.17228e+04 2.11214e+01 8.21956e+01 -8.91902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37908e+04 -1.49037e+04 -1.23032e+05 3.11003e+04 -9.19316e+04 Temperature Pressure (bar) Constr. rmsd 3.04599e+02 1.93133e+01 2.09320e-04 DD step 209074999 load imb.: force 23.4% Step Time Lambda 209075000 4181500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16562e+03 1.18302e+04 2.09452e+01 6.45267e+01 -8.97256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35472e+04 -1.50228e+04 -1.23214e+05 3.05648e+04 -9.26496e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 2.57829e+01 1.90882e-04 DD step 209079999 load imb.: force 24.0% Step Time Lambda 209080000 4181600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27351e+03 1.19603e+04 1.11784e+01 7.79083e+01 -8.93421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41004e+04 -1.49769e+04 -1.23097e+05 3.08778e+04 -9.22187e+04 Temperature Pressure (bar) Constr. rmsd 3.02420e+02 -7.13250e+01 2.04891e-04 DD step 209084999 load imb.: force 22.7% Step Time Lambda 209085000 4181700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96370e+03 1.20557e+04 2.12624e+01 5.83307e+01 -8.95026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41895e+04 -1.50768e+04 -1.23670e+05 3.10042e+04 -9.26658e+04 Temperature Pressure (bar) Constr. rmsd 3.03658e+02 -2.49912e+01 1.95500e-04 DD step 209089999 load imb.: force 23.3% Step Time Lambda 209090000 4181800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16120e+03 1.19721e+04 1.79553e+01 5.35674e+01 -8.90207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39001e+04 -1.50304e+04 -1.22746e+05 3.04445e+04 -9.23020e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 -1.14898e+02 1.90472e-04 DD step 209094999 load imb.: force 21.9% Step Time Lambda 209095000 4181900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05652e+03 1.20739e+04 1.95882e+01 6.38565e+01 -8.96078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42927e+04 -1.51563e+04 -1.23843e+05 3.06728e+04 -9.31702e+04 Temperature Pressure (bar) Constr. rmsd 3.00412e+02 -1.91370e+01 2.03145e-04 DD step 209099999 load imb.: force 21.4% Step Time Lambda 209100000 4182000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11623e+03 1.17586e+04 2.25551e+01 4.30473e+01 -8.92349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39525e+04 -1.49702e+04 -1.23217e+05 3.07133e+04 -9.25041e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 5.13833e+01 1.94345e-04 DD step 209104999 load imb.: force 22.3% Step Time Lambda 209105000 4182100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13889e+03 1.18806e+04 8.75556e+00 7.60792e+01 -8.93698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39006e+04 -1.49326e+04 -1.23099e+05 3.10609e+04 -9.20378e+04 Temperature Pressure (bar) Constr. rmsd 3.04214e+02 2.65933e+01 1.89803e-04 DD step 209109999 load imb.: force 20.9% Step Time Lambda 209110000 4182200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99114e+03 1.19826e+04 1.20357e+01 5.17310e+01 -8.88841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43343e+04 -1.50476e+04 -1.23229e+05 3.02453e+04 -9.29833e+04 Temperature Pressure (bar) Constr. rmsd 2.96226e+02 2.24248e+01 1.96050e-04 DD step 209114999 load imb.: force 24.0% Step Time Lambda 209115000 4182300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99390e+03 1.19473e+04 1.67041e+01 6.62257e+01 -8.96580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.49340e+04 -1.23822e+05 3.06995e+04 -9.31228e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 2.76817e+00 1.93672e-04 DD step 209119999 load imb.: force 24.0% Step Time Lambda 209120000 4182400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89117e+03 1.19468e+04 1.33036e+01 6.82654e+01 -8.96051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39132e+04 -1.50507e+04 -1.23649e+05 2.99615e+04 -9.36880e+04 Temperature Pressure (bar) Constr. rmsd 2.93446e+02 6.55951e+01 1.97837e-04 DD step 209124999 load imb.: force 20.0% Step Time Lambda 209125000 4182500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19009e+03 1.20075e+04 2.12789e+01 5.59872e+01 -8.91653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42501e+04 -1.50639e+04 -1.23204e+05 3.06335e+04 -9.25709e+04 Temperature Pressure (bar) Constr. rmsd 3.00028e+02 5.25403e+01 1.93534e-04 DD step 209129999 load imb.: force 21.7% Step Time Lambda 209130000 4182600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08025e+03 1.19093e+04 1.17192e+01 6.03695e+01 -8.95118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39371e+04 -1.50025e+04 -1.23390e+05 3.05052e+04 -9.28846e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 -1.10461e+01 2.02623e-04 DD step 209134999 load imb.: force 23.1% Step Time Lambda 209135000 4182700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12420e+03 1.17637e+04 1.57721e+01 7.20193e+01 -8.90088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39416e+04 -1.50139e+04 -1.22989e+05 3.09242e+04 -9.20644e+04 Temperature Pressure (bar) Constr. rmsd 3.02875e+02 6.83002e+01 1.91872e-04 DD step 209139999 load imb.: force 19.6% Step Time Lambda 209140000 4182800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95007e+03 1.18489e+04 1.60406e+01 7.80272e+01 -8.90584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37528e+04 -1.49861e+04 -1.22904e+05 3.10054e+04 -9.18988e+04 Temperature Pressure (bar) Constr. rmsd 3.03670e+02 3.45011e+01 2.02363e-04 DD step 209144999 load imb.: force 22.3% Step Time Lambda 209145000 4182900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94793e+03 1.18573e+04 1.27708e+01 5.10950e+01 -8.94846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38316e+04 -1.49765e+04 -1.23424e+05 3.07860e+04 -9.26377e+04 Temperature Pressure (bar) Constr. rmsd 3.01521e+02 1.40652e+02 2.03788e-04 DD step 209149999 load imb.: force 23.0% Step Time Lambda 209150000 4183000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89845e+03 1.17850e+04 1.47377e+01 4.68485e+01 -8.95923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.50308e+04 -1.24154e+05 3.08890e+04 -9.32645e+04 Temperature Pressure (bar) Constr. rmsd 3.02530e+02 5.34921e+00 1.97803e-04 DD step 209154999 load imb.: force 23.5% Step Time Lambda 209155000 4183100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98087e+03 1.21535e+04 1.74054e+01 4.80606e+01 -8.95249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38096e+04 -1.50497e+04 -1.23184e+05 3.07754e+04 -9.24090e+04 Temperature Pressure (bar) Constr. rmsd 3.01418e+02 8.64972e-01 2.06198e-04 DD step 209159999 load imb.: force 23.2% Step Time Lambda 209160000 4183200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12232e+03 1.18643e+04 3.29286e+01 5.59876e+01 -8.91516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40729e+04 -1.49435e+04 -1.23092e+05 3.08521e+04 -9.22403e+04 Temperature Pressure (bar) Constr. rmsd 3.02169e+02 4.03709e+01 2.03312e-04 DD step 209164999 load imb.: force 20.1% Step Time Lambda 209165000 4183300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98482e+03 1.17647e+04 2.61405e+01 6.31110e+01 -8.93027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38983e+04 -1.49231e+04 -1.23285e+05 3.05181e+04 -9.27673e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 -9.86821e+00 2.05229e-04 DD step 209169999 load imb.: force 23.5% Step Time Lambda 209170000 4183400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07159e+03 1.18848e+04 6.87813e+00 4.68728e+01 -8.91635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36833e+04 -1.50855e+04 -1.22922e+05 3.08207e+04 -9.21015e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 6.06490e+01 2.05747e-04 DD step 209174999 load imb.: force 22.9% Step Time Lambda 209175000 4183500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04548e+03 1.20219e+04 1.73730e+01 6.67331e+01 -8.89536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39493e+04 -1.52510e+04 -1.23002e+05 3.08844e+04 -9.21180e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 9.55581e+00 2.08381e-04 DD step 209179999 load imb.: force 23.7% Step Time Lambda 209180000 4183600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17241e+03 1.19550e+04 1.42963e+01 4.23714e+01 -8.90400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40375e+04 -1.49781e+04 -1.22872e+05 3.00990e+04 -9.27726e+04 Temperature Pressure (bar) Constr. rmsd 2.94792e+02 -6.22259e+01 1.98291e-04 DD step 209184999 load imb.: force 21.3% Step Time Lambda 209185000 4183700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91796e+03 1.20242e+04 2.58608e+01 6.01485e+01 -9.00953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39436e+04 -1.48812e+04 -1.23892e+05 3.05792e+04 -9.33127e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 -3.88104e+01 2.00659e-04 DD step 209189999 load imb.: force 22.9% Step Time Lambda 209190000 4183800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20759e+03 1.17769e+04 2.44800e+01 4.38327e+01 -8.92685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37515e+04 -1.49008e+04 -1.22868e+05 3.08592e+04 -9.20088e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 5.11837e+01 2.03796e-04 DD step 209194999 load imb.: force 19.8% Step Time Lambda 209195000 4183900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98298e+03 1.18311e+04 3.10568e+01 5.05818e+01 -8.98075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40561e+04 -1.49983e+04 -1.23966e+05 3.06460e+04 -9.33202e+04 Temperature Pressure (bar) Constr. rmsd 3.00150e+02 7.50859e+01 2.02249e-04 DD step 209199999 load imb.: force 24.0% Step Time Lambda 209200000 4184000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12331e+03 1.17740e+04 1.45577e+01 8.54083e+01 -8.92228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45501e+04 -1.50543e+04 -1.23830e+05 3.05616e+04 -9.32684e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 1.90617e+00 1.92901e-04 DD step 209204999 load imb.: force 22.6% Step Time Lambda 209205000 4184100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02961e+03 1.19799e+04 1.07518e+01 4.71685e+01 -8.94005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41612e+04 -1.50105e+04 -1.23505e+05 3.03181e+04 -9.31868e+04 Temperature Pressure (bar) Constr. rmsd 2.96938e+02 3.77514e-01 1.95875e-04 DD step 209209999 load imb.: force 19.1% Step Time Lambda 209210000 4184200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02418e+03 1.18699e+04 1.41699e+01 4.47850e+01 -8.86534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32873e+04 -1.50116e+04 -1.21999e+05 3.03383e+04 -9.16609e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 -2.18910e+01 1.99947e-04 DD step 209214999 load imb.: force 25.9% Step Time Lambda 209215000 4184300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07878e+03 1.18897e+04 9.33978e+00 5.46035e+01 -8.92967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35363e+04 -1.49842e+04 -1.22785e+05 3.12370e+04 -9.15477e+04 Temperature Pressure (bar) Constr. rmsd 3.05938e+02 -6.48042e+01 2.01202e-04 DD step 209219999 load imb.: force 22.4% Step Time Lambda 209220000 4184400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07166e+03 1.19040e+04 2.14519e+01 7.75983e+01 -8.89316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45870e+04 -1.49886e+04 -1.23432e+05 3.02902e+04 -9.31422e+04 Temperature Pressure (bar) Constr. rmsd 2.96665e+02 9.08894e+01 1.97841e-04 DD step 209224999 load imb.: force 21.8% Step Time Lambda 209225000 4184500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05924e+03 1.18933e+04 1.81589e+01 7.18934e+01 -8.92059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34839e+04 -1.48888e+04 -1.22536e+05 3.08715e+04 -9.16645e+04 Temperature Pressure (bar) Constr. rmsd 3.02358e+02 1.78246e+01 1.98145e-04 DD step 209229999 load imb.: force 24.8% Step Time Lambda 209230000 4184600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20751e+03 1.20122e+04 1.12149e+01 4.41044e+01 -8.89712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41298e+04 -1.50941e+04 -1.22920e+05 3.05321e+04 -9.23879e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 4.96772e+01 1.95516e-04 DD step 209234999 load imb.: force 22.7% Step Time Lambda 209235000 4184700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85199e+03 1.19549e+04 1.90343e+01 4.76318e+01 -8.91047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41024e+04 -1.49973e+04 -1.23331e+05 3.04103e+04 -9.29206e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 -4.27675e+01 1.84157e-04 DD step 209239999 load imb.: force 21.4% Step Time Lambda 209240000 4184800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18679e+03 1.21252e+04 8.64689e+00 4.27811e+01 -8.91765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42408e+04 -1.51909e+04 -1.23245e+05 3.06445e+04 -9.26003e+04 Temperature Pressure (bar) Constr. rmsd 3.00136e+02 -9.97575e+01 2.08042e-04 DD step 209244999 load imb.: force 21.7% Step Time Lambda 209245000 4184900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03487e+03 1.19272e+04 1.65713e+01 5.45622e+01 -8.90583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38917e+04 -1.50233e+04 -1.22940e+05 3.08182e+04 -9.21220e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 1.21815e+01 2.00031e-04 DD step 209249999 load imb.: force 21.4% Step Time Lambda 209250000 4185000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12013e+03 1.19046e+04 1.21337e+01 3.71883e+01 -8.90557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37993e+04 -1.49991e+04 -1.22780e+05 3.12345e+04 -9.15455e+04 Temperature Pressure (bar) Constr. rmsd 3.05915e+02 -2.03971e+01 1.98658e-04 DD step 209254999 load imb.: force 21.8% Step Time Lambda 209255000 4185100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13548e+03 1.19692e+04 1.93025e+01 4.57942e+01 -8.95927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42683e+04 -1.51132e+04 -1.23804e+05 3.08018e+04 -9.30027e+04 Temperature Pressure (bar) Constr. rmsd 3.01676e+02 5.60913e+01 1.93888e-04 DD step 209259999 load imb.: force 20.6% Step Time Lambda 209260000 4185200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11979e+03 1.18125e+04 2.27811e+01 5.38894e+01 -8.94242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42028e+04 -1.49672e+04 -1.23585e+05 3.09011e+04 -9.26842e+04 Temperature Pressure (bar) Constr. rmsd 3.02649e+02 1.06495e+01 1.90682e-04 DD step 209264999 load imb.: force 20.4% Step Time Lambda 209265000 4185300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98494e+03 1.18998e+04 2.94005e+01 5.90376e+01 -8.89414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40088e+04 -1.50130e+04 -1.22990e+05 3.02293e+04 -9.27607e+04 Temperature Pressure (bar) Constr. rmsd 2.96069e+02 -5.34625e+01 1.93909e-04 DD step 209269999 load imb.: force 21.7% Step Time Lambda 209270000 4185400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10594e+03 1.18285e+04 1.04377e+01 7.87184e+01 -8.96497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43282e+04 -1.51745e+04 -1.24129e+05 3.09574e+04 -9.31715e+04 Temperature Pressure (bar) Constr. rmsd 3.03200e+02 2.28476e+01 1.95374e-04 DD step 209274999 load imb.: force 21.2% Step Time Lambda 209275000 4185500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18780e+03 1.20968e+04 1.36037e+01 6.96328e+01 -8.93294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42256e+04 -1.52727e+04 -1.23460e+05 3.06269e+04 -9.28330e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 -8.47892e+00 1.98464e-04 DD step 209279999 load imb.: force 21.9% Step Time Lambda 209280000 4185600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97050e+03 1.19581e+04 1.63628e+01 6.12903e+01 -8.90467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42467e+04 -1.51164e+04 -1.23404e+05 3.02140e+04 -9.31896e+04 Temperature Pressure (bar) Constr. rmsd 2.95919e+02 -3.11192e+00 1.99827e-04 DD step 209284999 load imb.: force 20.6% Step Time Lambda 209285000 4185700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16910e+03 1.18680e+04 1.66310e+01 5.74711e+01 -8.90061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39070e+04 -1.50243e+04 -1.22826e+05 3.04092e+04 -9.24169e+04 Temperature Pressure (bar) Constr. rmsd 2.97831e+02 3.14022e+01 1.93812e-04 DD step 209289999 load imb.: force 24.8% Step Time Lambda 209290000 4185800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17541e+03 1.18695e+04 1.63785e+01 5.08752e+01 -8.96565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35338e+04 -1.51440e+04 -1.23222e+05 3.05622e+04 -9.26599e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -2.33433e+01 1.91966e-04 DD step 209294999 load imb.: force 21.4% Step Time Lambda 209295000 4185900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10848e+03 1.17063e+04 1.57704e+01 8.81947e+01 -8.94749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37805e+04 -1.50852e+04 -1.23422e+05 3.06154e+04 -9.28065e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 -1.95490e+01 1.99766e-04 DD step 209299999 load imb.: force 23.0% Step Time Lambda 209300000 4186000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15713e+03 1.20236e+04 2.24079e+01 6.14927e+01 -8.94873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40606e+04 -1.51636e+04 -1.23447e+05 3.06777e+04 -9.27690e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 -1.25962e+02 1.91559e-04 DD step 209304999 load imb.: force 25.9% Step Time Lambda 209305000 4186100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03592e+03 1.16638e+04 1.90388e+01 7.68700e+01 -8.91630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34138e+04 -1.47988e+04 -1.22580e+05 3.09269e+04 -9.16531e+04 Temperature Pressure (bar) Constr. rmsd 3.02902e+02 -3.95174e+01 1.94095e-04 DD step 209309999 load imb.: force 24.1% Step Time Lambda 209310000 4186200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06091e+03 1.20625e+04 1.90499e+01 5.51772e+01 -8.96428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38922e+04 -1.50316e+04 -1.23369e+05 3.06053e+04 -9.27637e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 2.92617e+01 1.90716e-04 DD step 209314999 load imb.: force 20.2% Step Time Lambda 209315000 4186300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26698e+03 1.19196e+04 2.25001e+01 7.42097e+01 -8.94395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43002e+04 -1.51491e+04 -1.23605e+05 3.06647e+04 -9.29407e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 1.27221e+02 1.99447e-04 DD step 209319999 load imb.: force 22.4% Step Time Lambda 209320000 4186400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03158e+03 1.17692e+04 1.72299e+01 6.90262e+01 -8.89490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36096e+04 -1.49586e+04 -1.22630e+05 3.08428e+04 -9.17873e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 3.94571e+01 2.06792e-04 DD step 209324999 load imb.: force 23.3% Step Time Lambda 209325000 4186500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06919e+03 1.19934e+04 1.02197e+01 6.85022e+01 -8.94685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36868e+04 -1.50858e+04 -1.23100e+05 3.06878e+04 -9.24119e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 1.57371e+01 1.91069e-04 DD step 209329999 load imb.: force 19.8% Step Time Lambda 209330000 4186600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20989e+03 1.20272e+04 2.46224e+01 6.47459e+01 -9.00326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33963e+04 -1.50483e+04 -1.23151e+05 3.05625e+04 -9.25881e+04 Temperature Pressure (bar) Constr. rmsd 2.99333e+02 7.80689e+01 1.95213e-04 DD step 209334999 load imb.: force 20.5% Step Time Lambda 209335000 4186700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25792e+03 1.18408e+04 1.54872e+01 5.37433e+01 -8.92484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43615e+04 -1.51365e+04 -1.23578e+05 3.05261e+04 -9.30524e+04 Temperature Pressure (bar) Constr. rmsd 2.98976e+02 6.96046e+01 2.01641e-04 DD step 209339999 load imb.: force 22.3% Step Time Lambda 209340000 4186800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90415e+03 1.17871e+04 2.49292e+01 4.50027e+01 -8.92631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35556e+04 -1.49782e+04 -1.23036e+05 3.03041e+04 -9.27316e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 -7.40040e+01 2.03099e-04 DD step 209344999 load imb.: force 22.7% Step Time Lambda 209345000 4186900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18967e+03 1.20243e+04 1.45582e+01 6.38026e+01 -8.97774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39492e+04 -1.50298e+04 -1.23464e+05 3.07350e+04 -9.27291e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -9.00985e+01 1.92403e-04 DD step 209349999 load imb.: force 22.0% Step Time Lambda 209350000 4187000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23895e+03 1.18214e+04 2.00007e+01 5.07812e+01 -8.98362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40624e+04 -1.49357e+04 -1.23703e+05 3.05764e+04 -9.31267e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 1.58837e+01 2.12932e-04 DD step 209354999 load imb.: force 24.4% Step Time Lambda 209355000 4187100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07260e+03 1.17875e+04 2.48970e+01 5.96715e+01 -8.91356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37736e+04 -1.50744e+04 -1.23039e+05 3.07672e+04 -9.22717e+04 Temperature Pressure (bar) Constr. rmsd 3.01338e+02 -2.73903e+01 1.98076e-04 DD step 209359999 load imb.: force 21.9% Step Time Lambda 209360000 4187200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04638e+03 1.20881e+04 1.88643e+01 6.83636e+01 -8.90928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36276e+04 -1.50464e+04 -1.22545e+05 3.07381e+04 -9.18070e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -3.93705e+01 1.95267e-04 DD step 209364999 load imb.: force 24.6% Step Time Lambda 209365000 4187300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90697e+03 1.17654e+04 8.77503e+00 3.48854e+01 -8.86341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36676e+04 -1.49965e+04 -1.22582e+05 3.03925e+04 -9.21896e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 -2.21489e+01 1.99237e-04 DD step 209369999 load imb.: force 25.1% Step Time Lambda 209370000 4187400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99399e+03 1.21221e+04 1.33590e+01 5.71427e+01 -8.96535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41884e+04 -1.49981e+04 -1.23653e+05 3.11517e+04 -9.25017e+04 Temperature Pressure (bar) Constr. rmsd 3.05103e+02 -4.44448e+01 2.01801e-04 DD step 209374999 load imb.: force 23.2% Step Time Lambda 209375000 4187500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12076e+03 1.20448e+04 1.68836e+01 4.95381e+01 -8.95880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36439e+04 -1.50214e+04 -1.23021e+05 3.05952e+04 -9.24261e+04 Temperature Pressure (bar) Constr. rmsd 2.99653e+02 -4.83783e+01 2.02723e-04 DD step 209379999 load imb.: force 21.4% Step Time Lambda 209380000 4187600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12858e+03 1.19543e+04 3.41336e+01 7.06447e+01 -8.90821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40249e+04 -1.50185e+04 -1.22938e+05 3.01953e+04 -9.27426e+04 Temperature Pressure (bar) Constr. rmsd 2.95736e+02 -4.92817e+01 1.95599e-04 DD step 209384999 load imb.: force 19.4% Step Time Lambda 209385000 4187700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10495e+03 1.17878e+04 2.30790e+01 5.34905e+01 -8.95380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39437e+04 -1.49423e+04 -1.23455e+05 3.07246e+04 -9.27300e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 -7.78152e+01 2.02242e-04 DD step 209389999 load imb.: force 30.5% Step Time Lambda 209390000 4187800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16957e+03 1.20123e+04 1.94365e+01 4.86522e+01 -8.89942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.50055e+04 -1.23801e+05 3.09280e+04 -9.28730e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 5.92189e+01 1.90586e-04 DD step 209394999 load imb.: force 20.3% Step Time Lambda 209395000 4187900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99631e+03 1.22682e+04 1.63613e+01 4.51580e+01 -8.92709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46778e+04 -1.50986e+04 -1.23721e+05 3.05032e+04 -9.32182e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 4.89743e+01 1.91744e-04 DD step 209399999 load imb.: force 20.8% Step Time Lambda 209400000 4188000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08839e+03 1.20222e+04 9.10201e+00 7.13341e+01 -8.92897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37465e+04 -1.50477e+04 -1.22893e+05 3.11998e+04 -9.16932e+04 Temperature Pressure (bar) Constr. rmsd 3.05574e+02 -8.14204e+01 2.09984e-04 DD step 209404999 load imb.: force 21.0% Step Time Lambda 209405000 4188100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12058e+03 1.17428e+04 1.35648e+01 5.14825e+01 -8.91180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38345e+04 -1.50014e+04 -1.23025e+05 3.08898e+04 -9.21356e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 1.88853e+01 1.94832e-04 DD step 209409999 load imb.: force 23.1% Step Time Lambda 209410000 4188200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12413e+03 1.17774e+04 3.18660e+01 5.85167e+01 -8.91415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37363e+04 -1.50131e+04 -1.22899e+05 3.10326e+04 -9.18663e+04 Temperature Pressure (bar) Constr. rmsd 3.03937e+02 -5.52925e+01 1.98698e-04 DD step 209414999 load imb.: force 24.5% Step Time Lambda 209415000 4188300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00504e+03 1.18454e+04 2.11799e+01 4.87066e+01 -8.94455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38887e+04 -1.50185e+04 -1.23432e+05 3.02023e+04 -9.32300e+04 Temperature Pressure (bar) Constr. rmsd 2.95805e+02 -1.02605e+02 1.99103e-04 DD step 209419999 load imb.: force 21.0% Step Time Lambda 209420000 4188400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13376e+03 1.20478e+04 8.21021e+00 5.19683e+01 -8.89585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38684e+04 -1.51101e+04 -1.22695e+05 3.10432e+04 -9.16521e+04 Temperature Pressure (bar) Constr. rmsd 3.04040e+02 -1.85217e+01 2.05712e-04 DD step 209424999 load imb.: force 20.3% Step Time Lambda 209425000 4188500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13936e+03 1.21789e+04 2.85300e+01 6.85799e+01 -9.00161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39488e+04 -1.50025e+04 -1.23552e+05 3.03247e+04 -9.32274e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 -1.37575e+02 1.92339e-04 DD step 209429999 load imb.: force 20.9% Step Time Lambda 209430000 4188600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07959e+03 1.19320e+04 2.13961e+01 6.74802e+01 -8.93215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.50014e+04 -1.23464e+05 3.05951e+04 -9.28689e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -7.19222e+01 1.90754e-04 DD step 209434999 load imb.: force 22.7% Step Time Lambda 209435000 4188700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84134e+03 1.20862e+04 1.98235e+01 4.53668e+01 -8.89332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43610e+04 -1.50219e+04 -1.23323e+05 3.07523e+04 -9.25711e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 -3.42529e+01 2.05998e-04 DD step 209439999 load imb.: force 20.5% Step Time Lambda 209440000 4188800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15825e+03 1.18427e+04 1.37854e+01 6.32489e+01 -8.94268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38322e+04 -1.50411e+04 -1.23222e+05 3.08095e+04 -9.24125e+04 Temperature Pressure (bar) Constr. rmsd 3.01752e+02 -8.05349e+01 2.01440e-04 DD step 209444999 load imb.: force 24.3% Step Time Lambda 209445000 4188900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22121e+03 1.17115e+04 1.20977e+01 7.04418e+01 -8.98645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36095e+04 -1.49926e+04 -1.23451e+05 3.09679e+04 -9.24835e+04 Temperature Pressure (bar) Constr. rmsd 3.03303e+02 -9.74103e+01 2.01342e-04 DD step 209449999 load imb.: force 22.5% Step Time Lambda 209450000 4189000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16779e+03 1.17361e+04 1.05576e+01 8.98731e+01 -8.97515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35305e+04 -1.49509e+04 -1.23229e+05 3.01805e+04 -9.30481e+04 Temperature Pressure (bar) Constr. rmsd 2.95591e+02 -1.14585e+01 1.82550e-04 DD step 209454999 load imb.: force 22.0% Step Time Lambda 209455000 4189100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04742e+03 1.19076e+04 8.16266e+00 6.77656e+01 -8.93144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37837e+04 -1.51965e+04 -1.23264e+05 3.11416e+04 -9.21219e+04 Temperature Pressure (bar) Constr. rmsd 3.05004e+02 6.92633e+01 2.08488e-04 DD step 209459999 load imb.: force 23.5% Step Time Lambda 209460000 4189200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05827e+03 1.18867e+04 1.60501e+01 7.25974e+01 -8.97174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37751e+04 -1.49936e+04 -1.23453e+05 3.08416e+04 -9.26109e+04 Temperature Pressure (bar) Constr. rmsd 3.02066e+02 -4.76768e+01 1.89230e-04 DD step 209464999 load imb.: force 21.9% Step Time Lambda 209465000 4189300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12334e+03 1.19918e+04 2.08483e+01 6.90240e+01 -8.95611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42261e+04 -1.50886e+04 -1.23671e+05 3.04495e+04 -9.32213e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 -3.21571e+01 1.92228e-04 DD step 209469999 load imb.: force 22.7% Step Time Lambda 209470000 4189400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90089e+03 1.20228e+04 1.80238e+01 5.68923e+01 -8.91798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42840e+04 -1.50628e+04 -1.23528e+05 3.10147e+04 -9.25133e+04 Temperature Pressure (bar) Constr. rmsd 3.03761e+02 -7.97550e+00 2.03161e-04 DD step 209474999 load imb.: force 22.5% Step Time Lambda 209475000 4189500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14153e+03 1.19058e+04 1.20819e+01 6.20230e+01 -8.92306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47774e+04 -1.52153e+04 -1.24102e+05 3.03486e+04 -9.37532e+04 Temperature Pressure (bar) Constr. rmsd 2.97238e+02 2.48648e+01 1.93438e-04 Writing checkpoint, step 209479965 at Wed Apr 8 12:37:38 2015 DD step 209479999 load imb.: force 22.8% Step Time Lambda 209480000 4189600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28228e+03 1.19260e+04 1.40596e+01 5.93922e+01 -8.92818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33867e+04 -1.50814e+04 -1.22468e+05 3.12833e+04 -9.11848e+04 Temperature Pressure (bar) Constr. rmsd 3.06392e+02 -1.02446e+02 2.00786e-04 DD step 209484999 load imb.: force 24.0% Step Time Lambda 209485000 4189700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01603e+03 1.19414e+04 8.75332e+00 6.27941e+01 -8.92030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46961e+04 -1.51107e+04 -1.23981e+05 3.06834e+04 -9.32974e+04 Temperature Pressure (bar) Constr. rmsd 3.00517e+02 6.45507e+01 2.02776e-04 DD step 209489999 load imb.: force 22.0% Step Time Lambda 209490000 4189800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98201e+03 1.21620e+04 1.29745e+01 4.83805e+01 -8.95391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46368e+04 -1.51875e+04 -1.24158e+05 3.07469e+04 -9.34112e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 -3.91970e+01 1.87064e-04 DD step 209494999 load imb.: force 22.3% Step Time Lambda 209495000 4189900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20844e+03 1.13643e+04 1.44181e+01 5.97591e+01 -8.87848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33563e+04 -1.48909e+04 -1.22385e+05 3.06281e+04 -9.17570e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 8.93895e+01 1.96042e-04 DD step 209499999 load imb.: force 21.6% Step Time Lambda 209500000 4190000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90666e+03 1.17474e+04 9.21838e+00 5.00632e+01 -8.91603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34753e+04 -1.49353e+04 -1.22858e+05 3.03939e+04 -9.24636e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 -3.17214e+01 2.01507e-04 DD step 209504999 load imb.: force 23.6% Step Time Lambda 209505000 4190100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04428e+03 1.17659e+04 1.94842e+01 4.46916e+01 -8.98197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37565e+04 -1.50698e+04 -1.23772e+05 3.07600e+04 -9.30116e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 1.47143e+00 1.97891e-04 DD step 209509999 load imb.: force 24.1% Step Time Lambda 209510000 4190200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21486e+03 1.19023e+04 8.44841e+00 6.31772e+01 -8.97539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38367e+04 -1.49814e+04 -1.23383e+05 3.02193e+04 -9.31639e+04 Temperature Pressure (bar) Constr. rmsd 2.95971e+02 8.82581e+01 1.95913e-04 DD step 209514999 load imb.: force 21.8% Step Time Lambda 209515000 4190300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18028e+03 1.18311e+04 1.83426e+01 4.87621e+01 -8.91464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36522e+04 -1.50057e+04 -1.22726e+05 3.11123e+04 -9.16136e+04 Temperature Pressure (bar) Constr. rmsd 3.04717e+02 -3.49818e+01 1.87083e-04 DD step 209519999 load imb.: force 22.2% Step Time Lambda 209520000 4190400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07391e+03 1.18056e+04 1.35458e+01 6.54299e+01 -8.94013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36437e+04 -1.49685e+04 -1.23055e+05 3.06645e+04 -9.23905e+04 Temperature Pressure (bar) Constr. rmsd 3.00331e+02 2.07794e+01 1.90658e-04 DD step 209524999 load imb.: force 20.7% Step Time Lambda 209525000 4190500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88173e+03 1.19504e+04 1.54319e+01 5.64000e+01 -9.01079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31988e+04 -1.49667e+04 -1.23369e+05 3.04131e+04 -9.29563e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 -9.03760e+01 2.08741e-04 DD step 209529999 load imb.: force 20.0% Step Time Lambda 209530000 4190600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04647e+03 1.19760e+04 1.01554e+01 7.08348e+01 -8.90662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.51185e+04 -1.23437e+05 3.02271e+04 -9.32098e+04 Temperature Pressure (bar) Constr. rmsd 2.96048e+02 -4.92700e+01 1.95661e-04 DD step 209534999 load imb.: force 20.6% Step Time Lambda 209535000 4190700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98942e+03 1.18476e+04 1.96439e+01 4.71217e+01 -8.95087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.49997e+04 -1.23522e+05 3.06451e+04 -9.28766e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 9.93232e+00 1.91742e-04 DD step 209539999 load imb.: force 21.5% Step Time Lambda 209540000 4190800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00222e+03 1.20689e+04 1.35344e+01 5.53100e+01 -8.95475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40553e+04 -1.51482e+04 -1.23611e+05 3.08377e+04 -9.27733e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 -7.90472e+01 1.99109e-04 DD step 209544999 load imb.: force 22.6% Step Time Lambda 209545000 4190900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07933e+03 1.17182e+04 2.56256e+01 8.24481e+01 -8.97070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35850e+04 -1.50307e+04 -1.23417e+05 3.01557e+04 -9.32615e+04 Temperature Pressure (bar) Constr. rmsd 2.95348e+02 -1.45096e+01 2.01988e-04 DD step 209549999 load imb.: force 22.2% Step Time Lambda 209550000 4191000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07895e+03 1.17914e+04 2.10388e+01 5.83167e+01 -8.90263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37970e+04 -1.49504e+04 -1.22824e+05 3.02501e+04 -9.25739e+04 Temperature Pressure (bar) Constr. rmsd 2.96273e+02 5.92051e+01 2.04966e-04 DD step 209554999 load imb.: force 22.6% Step Time Lambda 209555000 4191100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19039e+03 1.17008e+04 1.43450e+01 6.20743e+01 -8.94514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41154e+04 -1.50845e+04 -1.23684e+05 3.12689e+04 -9.24149e+04 Temperature Pressure (bar) Constr. rmsd 3.06251e+02 2.21972e+01 2.08066e-04 DD step 209559999 load imb.: force 23.2% Step Time Lambda 209560000 4191200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90038e+03 1.19207e+04 1.26503e+01 4.15359e+01 -8.92583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39530e+04 -1.50694e+04 -1.23405e+05 3.01801e+04 -9.32254e+04 Temperature Pressure (bar) Constr. rmsd 2.95587e+02 -2.95098e+01 1.91091e-04 DD step 209564999 load imb.: force 21.9% Step Time Lambda 209565000 4191300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93845e+03 1.18741e+04 1.71578e+01 6.11865e+01 -9.01527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37432e+04 -1.49864e+04 -1.23991e+05 3.06792e+04 -9.33123e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 3.40306e+01 1.87341e-04 DD step 209569999 load imb.: force 24.4% Step Time Lambda 209570000 4191400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11058e+03 1.20758e+04 1.03735e+01 7.14981e+01 -8.96701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41186e+04 -1.51992e+04 -1.23720e+05 3.07688e+04 -9.29508e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -5.14149e+01 1.99504e-04 DD step 209574999 load imb.: force 22.2% Step Time Lambda 209575000 4191500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17750e+03 1.19403e+04 2.11457e+01 4.88643e+01 -8.94845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41584e+04 -1.51592e+04 -1.23614e+05 3.11172e+04 -9.24971e+04 Temperature Pressure (bar) Constr. rmsd 3.04765e+02 -1.97332e+01 1.92644e-04 DD step 209579999 load imb.: force 20.4% Step Time Lambda 209580000 4191600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07016e+03 1.18142e+04 1.80119e+01 5.52750e+01 -8.92615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36124e+04 -1.49402e+04 -1.22856e+05 3.08382e+04 -9.20183e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -6.76593e-01 2.00517e-04 DD step 209584999 load imb.: force 22.1% Step Time Lambda 209585000 4191700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26101e+03 1.18230e+04 1.63501e+01 6.74132e+01 -8.91490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42571e+04 -1.50873e+04 -1.23326e+05 3.04155e+04 -9.29101e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 -1.20196e+01 1.98564e-04 DD step 209589999 load imb.: force 26.6% Step Time Lambda 209590000 4191800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17815e+03 1.20461e+04 2.83615e+01 6.32780e+01 -8.93835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41373e+04 -1.51161e+04 -1.23321e+05 3.08780e+04 -9.24431e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 4.81499e+01 2.02453e-04 DD step 209594999 load imb.: force 24.3% Step Time Lambda 209595000 4191900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88062e+03 1.15833e+04 1.08623e+01 6.71690e+01 -8.90824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40572e+04 -1.49944e+04 -1.23592e+05 3.09259e+04 -9.26662e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 9.22277e+01 1.96890e-04 DD step 209599999 load imb.: force 20.2% Step Time Lambda 209600000 4192000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04835e+03 1.19275e+04 1.76416e+01 4.38620e+01 -8.91644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38305e+04 -1.50261e+04 -1.22984e+05 3.07197e+04 -9.22640e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 -3.06931e+00 1.98466e-04 DD step 209604999 load imb.: force 19.7% Step Time Lambda 209605000 4192100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90989e+03 1.15792e+04 1.66701e+01 6.99080e+01 -8.88800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33127e+04 -1.49244e+04 -1.22541e+05 3.07861e+04 -9.17553e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 1.13589e+01 1.92625e-04 DD step 209609999 load imb.: force 21.9% Step Time Lambda 209610000 4192200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13753e+03 1.17091e+04 1.97902e+01 4.94960e+01 -8.94743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38633e+04 -1.50158e+04 -1.23438e+05 3.06644e+04 -9.27732e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 -8.87874e+00 1.94011e-04 DD step 209614999 load imb.: force 25.7% Step Time Lambda 209615000 4192300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26517e+03 1.17150e+04 2.67214e+01 7.00890e+01 -8.91580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36242e+04 -1.51039e+04 -1.22809e+05 3.08960e+04 -9.19132e+04 Temperature Pressure (bar) Constr. rmsd 3.02598e+02 -8.36322e+01 2.01259e-04 DD step 209619999 load imb.: force 22.3% Step Time Lambda 209620000 4192400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06735e+03 1.19395e+04 2.67620e+01 9.13016e+01 -8.87151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46121e+04 -1.51175e+04 -1.23320e+05 3.07152e+04 -9.26045e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 -6.72602e+01 1.96375e-04 DD step 209624999 load imb.: force 23.3% Step Time Lambda 209625000 4192500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99321e+03 1.19243e+04 2.12510e+01 4.10444e+01 -8.92513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44185e+04 -1.49797e+04 -1.23670e+05 3.05105e+04 -9.31591e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 4.77376e+00 1.88750e-04 DD step 209629999 load imb.: force 20.7% Step Time Lambda 209630000 4192600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84824e+03 1.18382e+04 2.00238e+01 7.12826e+01 -8.93166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37890e+04 -1.50264e+04 -1.23354e+05 3.03840e+04 -9.29704e+04 Temperature Pressure (bar) Constr. rmsd 2.97584e+02 1.93340e+01 1.93775e-04 DD step 209634999 load imb.: force 21.7% Step Time Lambda 209635000 4192700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96180e+03 1.18572e+04 1.96919e+01 5.40060e+01 -8.92071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40964e+04 -1.48981e+04 -1.23309e+05 3.03342e+04 -9.29746e+04 Temperature Pressure (bar) Constr. rmsd 2.97096e+02 6.74233e+01 1.86343e-04 DD step 209639999 load imb.: force 20.3% Step Time Lambda 209640000 4192800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21838e+03 1.19256e+04 1.34530e+01 6.25452e+01 -8.96277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43556e+04 -1.51241e+04 -1.23887e+05 3.04432e+04 -9.34442e+04 Temperature Pressure (bar) Constr. rmsd 2.98164e+02 -1.20239e+00 1.80242e-04 DD step 209644999 load imb.: force 24.2% Step Time Lambda 209645000 4192900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09666e+03 1.17552e+04 3.04880e+01 3.96557e+01 -8.93593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40513e+04 -1.50159e+04 -1.23504e+05 3.05998e+04 -9.29046e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 4.37290e+01 1.97618e-04 DD step 209649999 load imb.: force 24.5% Step Time Lambda 209650000 4193000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81216e+03 1.19847e+04 2.25005e+01 5.27562e+01 -8.95055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39565e+04 -1.49946e+04 -1.23584e+05 3.07735e+04 -9.28110e+04 Temperature Pressure (bar) Constr. rmsd 3.01399e+02 2.88965e+01 1.87839e-04 DD step 209654999 load imb.: force 19.2% Step Time Lambda 209655000 4193100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95727e+03 1.18814e+04 7.00341e+00 7.34664e+01 -8.97626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38624e+04 -1.50665e+04 -1.23772e+05 3.05204e+04 -9.32519e+04 Temperature Pressure (bar) Constr. rmsd 2.98920e+02 -2.25904e+00 2.02278e-04 DD step 209659999 load imb.: force 24.7% Step Time Lambda 209660000 4193200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29004e+03 1.19303e+04 1.17481e+01 5.15830e+01 -8.99518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.50922e+04 -1.24522e+05 3.09992e+04 -9.35230e+04 Temperature Pressure (bar) Constr. rmsd 3.03610e+02 -9.51053e+01 2.05597e-04 DD step 209664999 load imb.: force 25.2% Step Time Lambda 209665000 4193300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01945e+03 1.17960e+04 1.21641e+01 4.17098e+01 -8.98336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34606e+04 -1.49526e+04 -1.23378e+05 3.09232e+04 -9.24543e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 -9.04638e+01 1.92577e-04 DD step 209669999 load imb.: force 19.5% Step Time Lambda 209670000 4193400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07510e+03 1.18262e+04 2.01164e+01 4.70133e+01 -8.92939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37416e+04 -1.48571e+04 -1.22924e+05 3.05897e+04 -9.23344e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 5.06276e+01 1.96639e-04 DD step 209674999 load imb.: force 20.4% Step Time Lambda 209675000 4193500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14193e+03 1.20386e+04 2.44458e+01 5.92193e+01 -8.94578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41955e+04 -1.51611e+04 -1.23550e+05 3.07457e+04 -9.28044e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -4.88105e+01 2.00619e-04 DD step 209679999 load imb.: force 23.1% Step Time Lambda 209680000 4193600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14017e+03 1.19767e+04 1.90947e+01 5.24054e+01 -8.94991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41497e+04 -1.50554e+04 -1.23516e+05 3.07833e+04 -9.27326e+04 Temperature Pressure (bar) Constr. rmsd 3.01495e+02 -5.68709e+01 1.95330e-04 DD step 209684999 load imb.: force 23.2% Step Time Lambda 209685000 4193700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07947e+03 1.17632e+04 1.30215e+01 5.29401e+01 -8.93661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33661e+04 -1.49040e+04 -1.22728e+05 3.03192e+04 -9.24084e+04 Temperature Pressure (bar) Constr. rmsd 2.96949e+02 -6.27569e-02 1.91638e-04 DD step 209689999 load imb.: force 22.8% Step Time Lambda 209690000 4193800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15650e+03 1.18793e+04 1.29932e+01 5.74919e+01 -8.86662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39625e+04 -1.49923e+04 -1.22515e+05 3.00301e+04 -9.24847e+04 Temperature Pressure (bar) Constr. rmsd 2.94118e+02 -2.99600e+01 1.90312e-04 DD step 209694999 load imb.: force 21.5% Step Time Lambda 209695000 4193900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00741e+03 1.20546e+04 8.91772e+00 7.58458e+01 -8.96346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37439e+04 -1.49727e+04 -1.23204e+05 3.09853e+04 -9.22192e+04 Temperature Pressure (bar) Constr. rmsd 3.03473e+02 9.82763e+01 1.92667e-04 DD step 209699999 load imb.: force 21.8% Step Time Lambda 209700000 4194000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99471e+03 1.17102e+04 2.49228e+01 6.43659e+01 -8.88461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37947e+04 -1.48292e+04 -1.22676e+05 3.05617e+04 -9.21142e+04 Temperature Pressure (bar) Constr. rmsd 2.99324e+02 3.57002e+01 1.97983e-04 DD step 209704999 load imb.: force 20.7% Step Time Lambda 209705000 4194100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90604e+03 1.20440e+04 1.19450e+01 6.05995e+01 -8.97555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32965e+04 -1.49691e+04 -1.22999e+05 3.04955e+04 -9.25030e+04 Temperature Pressure (bar) Constr. rmsd 2.98676e+02 1.02490e+01 1.95215e-04 DD step 209709999 load imb.: force 21.8% Step Time Lambda 209710000 4194200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01026e+03 1.17774e+04 1.02725e+01 5.27328e+01 -8.94587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33585e+04 -1.49471e+04 -1.22914e+05 3.05728e+04 -9.23407e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 2.81905e+01 1.96314e-04 DD step 209714999 load imb.: force 22.7% Step Time Lambda 209715000 4194300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01091e+03 1.18352e+04 2.40803e+01 3.69388e+01 -8.94914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43408e+04 -1.49895e+04 -1.23915e+05 3.09364e+04 -9.29781e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 1.09495e+02 1.92533e-04 DD step 209719999 load imb.: force 23.2% Step Time Lambda 209720000 4194400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84928e+03 1.18296e+04 2.49568e+01 5.52744e+01 -8.90209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40418e+04 -1.48797e+04 -1.23183e+05 3.03034e+04 -9.28799e+04 Temperature Pressure (bar) Constr. rmsd 2.96794e+02 -4.51189e+01 1.92929e-04 DD step 209724999 load imb.: force 19.0% Step Time Lambda 209725000 4194500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92868e+03 1.17182e+04 1.45142e+01 8.78594e+01 -8.90131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35149e+04 -1.48682e+04 -1.22647e+05 3.11144e+04 -9.15325e+04 Temperature Pressure (bar) Constr. rmsd 3.04738e+02 1.19890e+01 2.04904e-04 DD step 209729999 load imb.: force 22.0% Step Time Lambda 209730000 4194600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14524e+03 1.17359e+04 2.25822e+01 7.45535e+01 -8.90212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40355e+04 -1.49450e+04 -1.23023e+05 3.05890e+04 -9.24343e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -9.91741e+00 1.90644e-04 DD step 209734999 load imb.: force 22.3% Step Time Lambda 209735000 4194700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12637e+03 1.19498e+04 9.11669e+00 7.00181e+01 -8.99534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.50788e+04 -1.23883e+05 3.07392e+04 -9.31437e+04 Temperature Pressure (bar) Constr. rmsd 3.01063e+02 1.01972e+02 1.89484e-04 DD step 209739999 load imb.: force 21.1% Step Time Lambda 209740000 4194800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82471e+03 1.18967e+04 1.36174e+01 5.68160e+01 -8.87991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39830e+04 -1.48695e+04 -1.22860e+05 3.09234e+04 -9.19364e+04 Temperature Pressure (bar) Constr. rmsd 3.02867e+02 -4.30427e+01 1.98098e-04 DD step 209744999 load imb.: force 21.7% Step Time Lambda 209745000 4194900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98033e+03 1.17934e+04 2.35098e+01 5.57849e+01 -8.95576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38691e+04 -1.49139e+04 -1.23488e+05 3.07941e+04 -9.26934e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 5.73623e+01 1.97421e-04 DD step 209749999 load imb.: force 21.6% Step Time Lambda 209750000 4195000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10172e+03 1.18423e+04 1.29768e+01 6.14380e+01 -8.85742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43385e+04 -1.50640e+04 -1.22958e+05 3.02864e+04 -9.26718e+04 Temperature Pressure (bar) Constr. rmsd 2.96629e+02 1.20943e+02 1.99788e-04 DD step 209754999 load imb.: force 21.3% Step Time Lambda 209755000 4195100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27685e+03 1.18935e+04 1.59897e+01 4.57193e+01 -8.89504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44835e+04 -1.51424e+04 -1.23344e+05 3.03932e+04 -9.29510e+04 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 8.15339e+01 1.95032e-04 DD step 209759999 load imb.: force 27.2% Step Time Lambda 209760000 4195200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05122e+03 1.17085e+04 1.40687e+01 6.65529e+01 -8.96479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34456e+04 -1.49898e+04 -1.23243e+05 3.06416e+04 -9.26013e+04 Temperature Pressure (bar) Constr. rmsd 3.00108e+02 2.51750e+01 1.88624e-04 DD step 209764999 load imb.: force 22.6% Step Time Lambda 209765000 4195300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03767e+03 1.19186e+04 9.84276e+00 7.76400e+01 -8.96913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41870e+04 -1.49723e+04 -1.23807e+05 3.03386e+04 -9.34683e+04 Temperature Pressure (bar) Constr. rmsd 2.97139e+02 -5.47565e+01 1.87749e-04 DD step 209769999 load imb.: force 21.8% Step Time Lambda 209770000 4195400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01424e+03 1.18190e+04 2.27658e+01 6.86746e+01 -8.90404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37895e+04 -1.49238e+04 -1.22829e+05 3.03274e+04 -9.25017e+04 Temperature Pressure (bar) Constr. rmsd 2.97029e+02 3.33662e+01 1.91607e-04 DD step 209774999 load imb.: force 20.6% Step Time Lambda 209775000 4195500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86508e+03 1.20034e+04 2.07431e+01 6.76556e+01 -8.91640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38951e+04 -1.50962e+04 -1.23198e+05 3.04435e+04 -9.27549e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 4.61817e+01 2.03146e-04 DD step 209779999 load imb.: force 21.6% Step Time Lambda 209780000 4195600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01766e+03 1.18023e+04 1.64098e+01 6.66106e+01 -8.93362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34633e+04 -1.48417e+04 -1.22738e+05 3.09444e+04 -9.17939e+04 Temperature Pressure (bar) Constr. rmsd 3.03072e+02 -5.04114e+01 1.90432e-04 DD step 209784999 load imb.: force 20.2% Step Time Lambda 209785000 4195700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07313e+03 1.19399e+04 1.36934e+01 4.53410e+01 -8.85802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42664e+04 -1.50560e+04 -1.22831e+05 3.04212e+04 -9.24094e+04 Temperature Pressure (bar) Constr. rmsd 2.97949e+02 -3.87788e+01 1.89571e-04 DD step 209789999 load imb.: force 21.9% Step Time Lambda 209790000 4195800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97927e+03 1.18213e+04 1.61633e+01 5.22951e+01 -8.97857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38392e+04 -1.49659e+04 -1.23722e+05 3.07526e+04 -9.29692e+04 Temperature Pressure (bar) Constr. rmsd 3.01194e+02 -3.55616e+01 2.02611e-04 DD step 209794999 load imb.: force 19.1% Step Time Lambda 209795000 4195900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87230e+03 1.19477e+04 1.22974e+01 6.56275e+01 -8.91544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36120e+04 -1.49463e+04 -1.22815e+05 3.02587e+04 -9.25561e+04 Temperature Pressure (bar) Constr. rmsd 2.96357e+02 -2.35198e+01 2.03912e-04 DD step 209799999 load imb.: force 24.0% Step Time Lambda 209800000 4196000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01394e+03 1.18683e+04 8.54613e+00 4.98716e+01 -8.95010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40631e+04 -1.50875e+04 -1.23711e+05 3.08497e+04 -9.28613e+04 Temperature Pressure (bar) Constr. rmsd 3.02145e+02 -1.02061e+01 1.97745e-04 DD step 209804999 load imb.: force 22.5% Step Time Lambda 209805000 4196100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86047e+03 1.17210e+04 1.80992e+01 7.93966e+01 -8.93561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34533e+04 -1.47949e+04 -1.22925e+05 3.05598e+04 -9.23656e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 -8.66018e+00 1.93040e-04 DD step 209809999 load imb.: force 23.9% Step Time Lambda 209810000 4196200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02438e+03 1.20316e+04 1.75228e+01 5.20995e+01 -8.92218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44664e+04 -1.50207e+04 -1.23583e+05 3.04610e+04 -9.31223e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 8.91663e+01 1.90498e-04 DD step 209814999 load imb.: force 23.1% Step Time Lambda 209815000 4196300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91574e+03 1.19892e+04 1.61136e+01 5.37974e+01 -8.92416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40092e+04 -1.50988e+04 -1.23375e+05 3.06226e+04 -9.27523e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 4.86982e+01 1.97186e-04 DD step 209819999 load imb.: force 21.7% Step Time Lambda 209820000 4196400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12032e+03 1.19941e+04 1.72021e+01 6.89819e+01 -8.94057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46727e+04 -1.51728e+04 -1.24050e+05 3.03233e+04 -9.37272e+04 Temperature Pressure (bar) Constr. rmsd 2.96990e+02 -1.60241e+00 1.95039e-04 DD step 209824999 load imb.: force 23.3% Step Time Lambda 209825000 4196500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13626e+03 1.19320e+04 2.19326e+01 5.57343e+01 -8.98069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33811e+04 -1.49646e+04 -1.23007e+05 3.06339e+04 -9.23728e+04 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 -1.01062e+02 1.77180e-04 DD step 209829999 load imb.: force 22.9% Step Time Lambda 209830000 4196600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09913e+03 1.20268e+04 3.68740e+01 5.71368e+01 -8.92264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.51152e+04 -1.23657e+05 3.03057e+04 -9.33517e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 -2.63692e+00 1.80164e-04 DD step 209834999 load imb.: force 20.9% Step Time Lambda 209835000 4196700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99808e+03 1.19828e+04 1.80572e+01 4.87719e+01 -8.90280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37612e+04 -1.49786e+04 -1.22720e+05 3.08441e+04 -9.18759e+04 Temperature Pressure (bar) Constr. rmsd 3.02090e+02 6.21584e+00 2.07771e-04 DD step 209839999 load imb.: force 21.2% Step Time Lambda 209840000 4196800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06340e+03 1.20529e+04 3.22887e+01 6.03782e+01 -8.94961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39705e+04 -1.51568e+04 -1.23414e+05 3.04721e+04 -9.29423e+04 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 -7.35607e+01 1.82973e-04 DD step 209844999 load imb.: force 20.6% Step Time Lambda 209845000 4196900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06952e+03 1.17647e+04 6.26016e+00 6.37834e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36836e+04 -1.50535e+04 -1.23087e+05 3.09107e+04 -9.21760e+04 Temperature Pressure (bar) Constr. rmsd 3.02743e+02 8.81172e+01 1.89733e-04 DD step 209849999 load imb.: force 21.2% Step Time Lambda 209850000 4197000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13956e+03 1.18478e+04 1.42446e+01 8.89630e+01 -8.91185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37362e+04 -1.50873e+04 -1.22851e+05 3.06142e+04 -9.22372e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -3.21394e+01 1.93639e-04 DD step 209854999 load imb.: force 20.6% Step Time Lambda 209855000 4197100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13521e+03 1.19476e+04 2.96102e+01 6.47461e+01 -8.95033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43608e+04 -1.49957e+04 -1.23683e+05 3.08681e+04 -9.28145e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 1.36125e+02 1.90529e-04 DD step 209859999 load imb.: force 21.3% Step Time Lambda 209860000 4197200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08846e+03 1.18383e+04 1.27405e+01 7.46730e+01 -8.94187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36491e+04 -1.49203e+04 -1.22974e+05 3.09448e+04 -9.20292e+04 Temperature Pressure (bar) Constr. rmsd 3.03076e+02 5.67231e+01 1.96613e-04 DD step 209864999 load imb.: force 23.3% Step Time Lambda 209865000 4197300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09699e+03 1.19019e+04 1.92410e+01 5.47340e+01 -8.92440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40525e+04 -1.50530e+04 -1.23277e+05 3.05971e+04 -9.26796e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 -4.15182e+00 1.97271e-04 DD step 209869999 load imb.: force 24.3% Step Time Lambda 209870000 4197400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24800e+03 1.19923e+04 1.00813e+01 7.17046e+01 -8.97033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38108e+04 -1.50084e+04 -1.23200e+05 3.11369e+04 -9.20635e+04 Temperature Pressure (bar) Constr. rmsd 3.04958e+02 -4.23122e+01 1.98416e-04 DD step 209874999 load imb.: force 24.2% Step Time Lambda 209875000 4197500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06299e+03 1.20919e+04 8.95622e+00 7.60109e+01 -8.91723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38834e+04 -1.50923e+04 -1.22908e+05 3.05865e+04 -9.23215e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 -1.35012e+01 1.86996e-04 DD step 209879999 load imb.: force 20.9% Step Time Lambda 209880000 4197600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12876e+03 1.17732e+04 1.40031e+01 6.78973e+01 -8.94218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.51426e+04 -1.23534e+05 3.08398e+04 -9.26944e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 9.36790e+01 1.93067e-04 DD step 209884999 load imb.: force 20.5% Step Time Lambda 209885000 4197700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25993e+03 1.21337e+04 1.14669e+01 8.18386e+01 -8.97920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38651e+04 -1.52017e+04 -1.23372e+05 3.09096e+04 -9.24622e+04 Temperature Pressure (bar) Constr. rmsd 3.02732e+02 3.87770e+01 1.98470e-04 DD step 209889999 load imb.: force 22.1% Step Time Lambda 209890000 4197800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94573e+03 1.17790e+04 9.63719e+00 6.69357e+01 -8.91101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39227e+04 -1.49323e+04 -1.23164e+05 3.04751e+04 -9.26887e+04 Temperature Pressure (bar) Constr. rmsd 2.98477e+02 -8.43665e+00 1.89058e-04 DD step 209894999 load imb.: force 22.3% Step Time Lambda 209895000 4197900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18197e+03 1.18067e+04 2.18875e+01 5.60125e+01 -8.94343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39286e+04 -1.48929e+04 -1.23189e+05 3.10231e+04 -9.21662e+04 Temperature Pressure (bar) Constr. rmsd 3.03843e+02 1.20224e+01 1.96038e-04 DD step 209899999 load imb.: force 22.6% Step Time Lambda 209900000 4198000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13076e+03 1.17091e+04 8.41210e+00 5.65216e+01 -8.93152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36109e+04 -1.49918e+04 -1.23013e+05 3.07076e+04 -9.23054e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 -4.67504e+01 2.00539e-04 DD step 209904999 load imb.: force 21.8% Step Time Lambda 209905000 4198100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92640e+03 1.19590e+04 1.37586e+01 5.48001e+01 -8.92586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43327e+04 -1.51196e+04 -1.23757e+05 3.04555e+04 -9.33016e+04 Temperature Pressure (bar) Constr. rmsd 2.98284e+02 -5.37189e+01 1.99734e-04 DD step 209909999 load imb.: force 21.6% Step Time Lambda 209910000 4198200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13339e+03 1.20739e+04 1.78996e+01 7.34943e+01 -8.95435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44532e+04 -1.51980e+04 -1.23896e+05 3.03931e+04 -9.35029e+04 Temperature Pressure (bar) Constr. rmsd 2.97673e+02 -2.54097e+01 1.89789e-04 DD step 209914999 load imb.: force 23.2% Step Time Lambda 209915000 4198300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07211e+03 1.18557e+04 1.08785e+01 8.35105e+01 -8.93324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34085e+04 -1.51006e+04 -1.22819e+05 2.99292e+04 -9.28900e+04 Temperature Pressure (bar) Constr. rmsd 2.93130e+02 9.53861e+00 2.05726e-04 DD step 209919999 load imb.: force 22.8% Step Time Lambda 209920000 4198400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99843e+03 1.18733e+04 2.73535e+01 5.68228e+01 -8.90758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39449e+04 -1.50252e+04 -1.23090e+05 3.11694e+04 -9.19206e+04 Temperature Pressure (bar) Constr. rmsd 3.05276e+02 -1.45725e+01 2.00440e-04 DD step 209924999 load imb.: force 21.9% Step Time Lambda 209925000 4198500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98818e+03 1.19948e+04 2.57828e+01 5.03152e+01 -8.94668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40638e+04 -1.51275e+04 -1.23599e+05 3.05218e+04 -9.30772e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 -6.61784e+00 1.99905e-04 DD step 209929999 load imb.: force 22.4% Step Time Lambda 209930000 4198600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96244e+03 1.20187e+04 1.45260e+01 3.82305e+01 -8.93180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36364e+04 -1.50744e+04 -1.22995e+05 3.01367e+04 -9.28582e+04 Temperature Pressure (bar) Constr. rmsd 2.95162e+02 -7.60320e+01 1.89717e-04 DD step 209934999 load imb.: force 23.9% Step Time Lambda 209935000 4198700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05068e+03 1.18146e+04 2.65991e+01 7.78735e+01 -8.93969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37666e+04 -1.49998e+04 -1.23194e+05 3.04354e+04 -9.27583e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -1.98956e+01 1.82951e-04 Writing checkpoint, step 209937735 at Wed Apr 8 12:52:38 2015 DD step 209939999 load imb.: force 21.8% Step Time Lambda 209940000 4198800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19909e+03 1.17558e+04 1.26240e+01 4.66669e+01 -8.90759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44982e+04 -1.50411e+04 -1.23601e+05 3.13451e+04 -9.22559e+04 Temperature Pressure (bar) Constr. rmsd 3.06998e+02 1.16621e+02 2.03228e-04 DD step 209944999 load imb.: force 22.7% Step Time Lambda 209945000 4198900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17344e+03 1.20081e+04 1.62597e+01 6.73020e+01 -8.87362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41447e+04 -1.51249e+04 -1.22741e+05 3.06291e+04 -9.21117e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 -1.68752e+01 1.90101e-04 DD step 209949999 load imb.: force 21.7% Step Time Lambda 209950000 4199000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97249e+03 1.17870e+04 2.34337e+01 8.12509e+01 -8.91779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38199e+04 -1.49717e+04 -1.23105e+05 3.04911e+04 -9.26141e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 5.19408e+01 1.93016e-04 DD step 209954999 load imb.: force 18.9% Step Time Lambda 209955000 4199100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03330e+03 1.17162e+04 1.87370e+01 5.30018e+01 -8.92209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38348e+04 -1.50136e+04 -1.23248e+05 3.04344e+04 -9.28136e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 6.33738e+00 2.02012e-04 DD step 209959999 load imb.: force 22.5% Step Time Lambda 209960000 4199200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82357e+03 1.17732e+04 1.31371e+01 4.81383e+01 -8.90684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44368e+04 -1.49183e+04 -1.23766e+05 3.09357e+04 -9.28298e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 6.53524e+01 1.86576e-04 DD step 209964999 load imb.: force 25.1% Step Time Lambda 209965000 4199300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24372e+03 1.16466e+04 1.85129e+01 4.54995e+01 -8.91605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36178e+04 -1.49636e+04 -1.22788e+05 3.07485e+04 -9.20392e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 5.73946e+01 2.04062e-04 DD step 209969999 load imb.: force 21.3% Step Time Lambda 209970000 4199400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04634e+03 1.20201e+04 1.21668e+01 5.10779e+01 -8.97267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39541e+04 -1.50273e+04 -1.23578e+05 3.05214e+04 -9.30570e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 6.09237e+01 1.93003e-04 DD step 209974999 load imb.: force 22.3% Step Time Lambda 209975000 4199500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07003e+03 1.19304e+04 2.25216e+01 6.63884e+01 -8.88162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42086e+04 -1.50615e+04 -1.22997e+05 3.02581e+04 -9.27388e+04 Temperature Pressure (bar) Constr. rmsd 2.96352e+02 6.30414e+00 1.96398e-04 DD step 209979999 load imb.: force 24.2% Step Time Lambda 209980000 4199600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07981e+03 1.20448e+04 2.98976e+01 5.23462e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37571e+04 -1.50349e+04 -1.22845e+05 3.05590e+04 -9.22857e+04 Temperature Pressure (bar) Constr. rmsd 2.99298e+02 -7.68195e+01 1.99266e-04 DD step 209984999 load imb.: force 22.3% Step Time Lambda 209985000 4199700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06283e+03 1.20783e+04 1.26317e+01 6.02795e+01 -8.87406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47861e+04 -1.51218e+04 -1.23435e+05 3.05244e+04 -9.29101e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 4.60741e+01 1.88865e-04 DD step 209989999 load imb.: force 24.5% Step Time Lambda 209990000 4199800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97248e+03 1.19689e+04 6.43284e+00 6.72835e+01 -8.89444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43045e+04 -1.50283e+04 -1.23262e+05 3.05437e+04 -9.27183e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 1.88870e+01 1.96044e-04 DD step 209994999 load imb.: force 22.5% Step Time Lambda 209995000 4199900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07190e+03 1.18243e+04 1.52487e+01 5.02566e+01 -9.02115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35426e+04 -1.49176e+04 -1.23710e+05 3.04408e+04 -9.32692e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 3.19748e+01 1.89283e-04 DD step 209999999 load imb.: force 26.3% Step Time Lambda 210000000 4200000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01466e+03 1.17572e+04 2.03150e+01 5.75478e+01 -8.95055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37260e+04 -1.49814e+04 -1.23363e+05 3.07794e+04 -9.25838e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 9.47649e+01 1.98149e-04 DD step 210004999 load imb.: force 22.1% Step Time Lambda 210005000 4200100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18439e+03 1.18920e+04 1.52314e+01 4.82708e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38572e+04 -1.50132e+04 -1.23088e+05 3.09436e+04 -9.21446e+04 Temperature Pressure (bar) Constr. rmsd 3.03065e+02 1.74811e+01 2.15616e-04 DD step 210009999 load imb.: force 20.7% Step Time Lambda 210010000 4200200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16980e+03 1.18097e+04 2.35101e+01 6.04621e+01 -8.95151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38063e+04 -1.49177e+04 -1.23176e+05 3.07022e+04 -9.24735e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 9.41395e+00 2.02366e-04 DD step 210014999 load imb.: force 21.1% Step Time Lambda 210015000 4200300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08004e+03 1.18667e+04 2.37386e+01 6.19611e+01 -8.92285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42414e+04 -1.50109e+04 -1.23448e+05 3.01287e+04 -9.33195e+04 Temperature Pressure (bar) Constr. rmsd 2.95084e+02 9.52303e+00 1.90234e-04 DD step 210019999 load imb.: force 25.4% Step Time Lambda 210020000 4200400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08084e+03 1.18872e+04 9.57011e+00 6.15853e+01 -8.91637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48020e+04 -1.51992e+04 -1.24126e+05 3.04335e+04 -9.36922e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 -1.54614e+01 1.98590e-04 DD step 210024999 load imb.: force 23.7% Step Time Lambda 210025000 4200500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14200e+03 1.15903e+04 1.11897e+01 5.39163e+01 -8.91369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37358e+04 -1.49636e+04 -1.23039e+05 3.11315e+04 -9.19075e+04 Temperature Pressure (bar) Constr. rmsd 3.04905e+02 5.35944e+01 2.03078e-04 DD step 210029999 load imb.: force 20.6% Step Time Lambda 210030000 4200600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97786e+03 1.17875e+04 6.53693e+00 7.77002e+01 -8.84436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35520e+04 -1.48872e+04 -1.22033e+05 3.03226e+04 -9.17106e+04 Temperature Pressure (bar) Constr. rmsd 2.96983e+02 -5.30116e+01 1.85504e-04 DD step 210034999 load imb.: force 20.9% Step Time Lambda 210035000 4200700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25993e+03 1.20088e+04 1.91984e+01 7.73834e+01 -8.94820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42846e+04 -1.49700e+04 -1.23371e+05 3.07566e+04 -9.26146e+04 Temperature Pressure (bar) Constr. rmsd 3.01234e+02 4.79110e+01 2.00295e-04 DD step 210039999 load imb.: force 22.7% Step Time Lambda 210040000 4200800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21052e+03 1.18813e+04 6.99780e+00 5.56131e+01 -8.88600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40794e+04 -1.51302e+04 -1.22915e+05 3.12846e+04 -9.16306e+04 Temperature Pressure (bar) Constr. rmsd 3.06404e+02 -1.88714e+01 1.94218e-04 DD step 210044999 load imb.: force 24.4% Step Time Lambda 210045000 4200900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11255e+03 1.19458e+04 2.12883e+01 5.14658e+01 -8.97124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.51890e+04 -1.23963e+05 3.03282e+04 -9.36345e+04 Temperature Pressure (bar) Constr. rmsd 2.97038e+02 6.46546e+01 2.03101e-04 DD step 210049999 load imb.: force 23.4% Step Time Lambda 210050000 4201000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92995e+03 1.18841e+04 4.30294e+01 5.26379e+01 -8.88689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39754e+04 -1.49839e+04 -1.22918e+05 3.06190e+04 -9.22993e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 -8.86139e+00 2.12179e-04 DD step 210054999 load imb.: force 22.8% Step Time Lambda 210055000 4201100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93049e+03 1.19814e+04 1.62267e+01 5.08940e+01 -8.92951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43209e+04 -1.52278e+04 -1.23865e+05 3.10682e+04 -9.27964e+04 Temperature Pressure (bar) Constr. rmsd 3.04285e+02 -3.36630e+01 1.93368e-04 DD step 210059999 load imb.: force 23.0% Step Time Lambda 210060000 4201200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19272e+03 1.18076e+04 1.49675e+01 4.85322e+01 -8.94327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44712e+04 -1.50113e+04 -1.23851e+05 3.08652e+04 -9.29862e+04 Temperature Pressure (bar) Constr. rmsd 3.02297e+02 5.21556e+01 1.91797e-04 DD step 210064999 load imb.: force 20.9% Step Time Lambda 210065000 4201300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16247e+03 1.16912e+04 1.09728e+01 6.85652e+01 -8.92822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32189e+04 -1.48139e+04 -1.22382e+05 3.09424e+04 -9.14395e+04 Temperature Pressure (bar) Constr. rmsd 3.03053e+02 -2.48682e+01 2.03188e-04 DD step 210069999 load imb.: force 20.3% Step Time Lambda 210070000 4201400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04096e+03 1.19273e+04 1.45089e+01 6.44603e+01 -8.92446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36395e+04 -1.50288e+04 -1.22866e+05 3.10570e+04 -9.18088e+04 Temperature Pressure (bar) Constr. rmsd 3.04175e+02 3.21136e+01 1.97135e-04 DD step 210074999 load imb.: force 19.8% Step Time Lambda 210075000 4201500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88557e+03 1.18600e+04 1.50312e+01 6.43883e+01 -8.92759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40576e+04 -1.49119e+04 -1.23420e+05 3.11776e+04 -9.22428e+04 Temperature Pressure (bar) Constr. rmsd 3.05357e+02 3.38917e+01 1.95160e-04 DD step 210079999 load imb.: force 20.3% Step Time Lambda 210080000 4201600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12370e+03 1.18476e+04 1.93801e+01 6.47632e+01 -8.95605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41904e+04 -1.51202e+04 -1.23816e+05 3.07186e+04 -9.30971e+04 Temperature Pressure (bar) Constr. rmsd 3.00861e+02 -7.49482e-01 1.93688e-04 DD step 210084999 load imb.: force 23.1% Step Time Lambda 210085000 4201700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24387e+03 1.19958e+04 1.71276e+01 7.12180e+01 -8.92109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41815e+04 -1.51558e+04 -1.23220e+05 3.01443e+04 -9.30760e+04 Temperature Pressure (bar) Constr. rmsd 2.95236e+02 3.78466e+01 1.89888e-04 DD step 210089999 load imb.: force 25.5% Step Time Lambda 210090000 4201800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05798e+03 1.17459e+04 1.62030e+01 5.00095e+01 -8.91080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40872e+04 -1.48157e+04 -1.23141e+05 3.05813e+04 -9.25595e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 8.94449e+01 1.92217e-04 DD step 210094999 load imb.: force 24.4% Step Time Lambda 210095000 4201900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20543e+03 1.19056e+04 2.43760e+01 5.08934e+01 -8.90235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41278e+04 -1.50126e+04 -1.22978e+05 3.08323e+04 -9.21454e+04 Temperature Pressure (bar) Constr. rmsd 3.01975e+02 -9.46451e+01 1.97038e-04 DD step 210099999 load imb.: force 19.9% Step Time Lambda 210100000 4202000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25618e+03 1.18673e+04 1.55864e+01 5.44722e+01 -8.96324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37876e+04 -1.51197e+04 -1.23346e+05 3.08739e+04 -9.24723e+04 Temperature Pressure (bar) Constr. rmsd 3.02382e+02 2.51471e+00 2.04951e-04 DD step 210104999 load imb.: force 23.0% Step Time Lambda 210105000 4202100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25780e+03 1.20774e+04 3.29466e+01 5.41328e+01 -8.94050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44211e+04 -1.52333e+04 -1.23637e+05 3.09769e+04 -9.26602e+04 Temperature Pressure (bar) Constr. rmsd 3.03391e+02 -3.44614e+01 1.92754e-04 DD step 210109999 load imb.: force 22.0% Step Time Lambda 210110000 4202200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86548e+03 1.18494e+04 1.06134e+01 5.60784e+01 -8.94179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42191e+04 -1.49403e+04 -1.23796e+05 3.06030e+04 -9.31929e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -2.73592e+01 1.97854e-04 DD step 210114999 load imb.: force 24.1% Step Time Lambda 210115000 4202300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87461e+03 1.17242e+04 1.52716e+01 6.47018e+01 -8.96252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32640e+04 -1.47695e+04 -1.22980e+05 3.06778e+04 -9.23021e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 -6.95694e+01 1.86218e-04 DD step 210119999 load imb.: force 20.7% Step Time Lambda 210120000 4202400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90053e+03 1.20141e+04 2.24306e+01 6.95956e+01 -8.92112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41759e+04 -1.50662e+04 -1.23447e+05 3.08187e+04 -9.26280e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 8.78239e+01 1.92536e-04 DD step 210124999 load imb.: force 21.5% Step Time Lambda 210125000 4202500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88050e+03 1.17677e+04 2.10493e+01 7.69526e+01 -8.90826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41105e+04 -1.49314e+04 -1.23378e+05 3.04865e+04 -9.28918e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 8.44299e+01 1.87458e-04 DD step 210129999 load imb.: force 20.5% Step Time Lambda 210130000 4202600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14188e+03 1.18036e+04 7.24645e+00 6.27074e+01 -8.87305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38172e+04 -1.50544e+04 -1.22587e+05 3.06096e+04 -9.19770e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 4.71790e+01 1.95851e-04 DD step 210134999 load imb.: force 22.4% Step Time Lambda 210135000 4202700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22080e+03 1.17828e+04 1.82962e+01 7.52453e+01 -8.97589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37312e+04 -1.49827e+04 -1.23376e+05 3.04606e+04 -9.29150e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 9.74670e+00 1.98986e-04 DD step 210139999 load imb.: force 21.3% Step Time Lambda 210140000 4202800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13750e+03 1.19870e+04 1.41861e+01 7.66156e+01 -8.91302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38670e+04 -1.50300e+04 -1.22812e+05 3.04011e+04 -9.24107e+04 Temperature Pressure (bar) Constr. rmsd 2.97752e+02 -3.51978e+01 2.06760e-04 DD step 210144999 load imb.: force 21.8% Step Time Lambda 210145000 4202900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01916e+03 1.19382e+04 1.26002e+01 6.27683e+01 -8.95596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42069e+04 -1.49093e+04 -1.23643e+05 3.04757e+04 -9.31674e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 -5.09549e+01 1.93426e-04 DD step 210149999 load imb.: force 23.1% Step Time Lambda 210150000 4203000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16749e+03 1.19388e+04 1.52190e+01 5.74021e+01 -8.94050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37773e+04 -1.50317e+04 -1.23035e+05 3.04167e+04 -9.26184e+04 Temperature Pressure (bar) Constr. rmsd 2.97905e+02 5.77731e+01 1.92951e-04 DD step 210154999 load imb.: force 22.9% Step Time Lambda 210155000 4203100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98778e+03 1.20034e+04 1.74288e+01 5.38406e+01 -8.98835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38488e+04 -1.51036e+04 -1.23773e+05 3.03112e+04 -9.34622e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 -8.23241e+00 2.07553e-04 DD step 210159999 load imb.: force 23.5% Step Time Lambda 210160000 4203200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06585e+03 1.16562e+04 6.68960e+00 5.32119e+01 -8.96489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36721e+04 -1.48932e+04 -1.23432e+05 3.08048e+04 -9.26274e+04 Temperature Pressure (bar) Constr. rmsd 3.01706e+02 4.17857e+01 1.93825e-04 DD step 210164999 load imb.: force 19.5% Step Time Lambda 210165000 4203300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10878e+03 1.18020e+04 2.58008e+01 6.52932e+01 -8.93637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31329e+04 -1.48571e+04 -1.22352e+05 3.06264e+04 -9.17254e+04 Temperature Pressure (bar) Constr. rmsd 2.99958e+02 -2.28626e+01 2.01145e-04 DD step 210169999 load imb.: force 22.1% Step Time Lambda 210170000 4203400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08597e+03 1.19203e+04 2.17236e+01 4.86049e+01 -8.91092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43416e+04 -1.51019e+04 -1.23476e+05 3.06389e+04 -9.28372e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 6.95245e+01 1.86155e-04 DD step 210174999 load imb.: force 23.7% Step Time Lambda 210175000 4203500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04304e+03 1.19941e+04 2.33151e+01 6.65325e+01 -8.90125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41353e+04 -1.49477e+04 -1.22969e+05 3.10709e+04 -9.18977e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 1.31829e+01 1.89931e-04 DD step 210179999 load imb.: force 18.9% Step Time Lambda 210180000 4203600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99293e+03 1.19602e+04 1.88933e+01 7.41674e+01 -8.97413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38405e+04 -1.48660e+04 -1.23402e+05 3.05370e+04 -9.28646e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 -6.16938e+01 2.08792e-04 DD step 210184999 load imb.: force 23.5% Step Time Lambda 210185000 4203700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18681e+03 1.18583e+04 1.74290e+01 4.56727e+01 -8.92810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42416e+04 -1.52210e+04 -1.23635e+05 3.05871e+04 -9.30483e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -3.15403e+01 2.05920e-04 DD step 210189999 load imb.: force 23.7% Step Time Lambda 210190000 4203800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04076e+03 1.19836e+04 1.49425e+01 5.90940e+01 -8.90464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44001e+04 -1.49972e+04 -1.23345e+05 3.10152e+04 -9.23302e+04 Temperature Pressure (bar) Constr. rmsd 3.03766e+02 -1.19720e+01 2.04493e-04 DD step 210194999 load imb.: force 21.1% Step Time Lambda 210195000 4203900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10229e+03 1.20774e+04 2.36014e+01 6.66302e+01 -8.92981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43227e+04 -1.52446e+04 -1.23596e+05 3.06601e+04 -9.29354e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -3.39575e+00 2.03792e-04 DD step 210199999 load imb.: force 22.5% Step Time Lambda 210200000 4204000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24345e+03 1.19999e+04 1.72811e+01 6.43990e+01 -8.93016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39126e+04 -1.51354e+04 -1.23025e+05 3.09566e+04 -9.20680e+04 Temperature Pressure (bar) Constr. rmsd 3.03192e+02 -1.84540e+01 2.04851e-04 DD step 210204999 load imb.: force 21.7% Step Time Lambda 210205000 4204100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03293e+03 1.19556e+04 1.73182e+01 6.44127e+01 -8.93763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43055e+04 -1.50679e+04 -1.23679e+05 3.04983e+04 -9.31811e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 -4.43423e+01 1.93744e-04 DD step 210209999 load imb.: force 21.5% Step Time Lambda 210210000 4204200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00297e+03 1.18657e+04 1.97989e+01 6.58012e+01 -8.90819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37906e+04 -1.49343e+04 -1.22853e+05 3.09766e+04 -9.18759e+04 Temperature Pressure (bar) Constr. rmsd 3.03389e+02 5.09141e+00 1.91536e-04 DD step 210214999 load imb.: force 21.9% Step Time Lambda 210215000 4204300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10834e+03 1.18295e+04 1.20363e+01 6.70721e+01 -8.96637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31798e+04 -1.49113e+04 -1.22738e+05 3.10024e+04 -9.17354e+04 Temperature Pressure (bar) Constr. rmsd 3.03641e+02 -1.18329e+02 1.97606e-04 DD step 210219999 load imb.: force 20.7% Step Time Lambda 210220000 4204400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22917e+03 1.18530e+04 1.50192e+01 5.87336e+01 -8.94440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40765e+04 -1.51241e+04 -1.23489e+05 3.01708e+04 -9.33180e+04 Temperature Pressure (bar) Constr. rmsd 2.95496e+02 9.29595e+01 2.04993e-04 DD step 210224999 load imb.: force 22.3% Step Time Lambda 210225000 4204500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01442e+03 1.19336e+04 1.18614e+01 5.83573e+01 -8.96808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38179e+04 -1.49964e+04 -1.23477e+05 3.06925e+04 -9.27844e+04 Temperature Pressure (bar) Constr. rmsd 3.00605e+02 2.29481e+01 1.98725e-04 DD step 210229999 load imb.: force 20.9% Step Time Lambda 210230000 4204600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03913e+03 1.19264e+04 5.29963e+00 6.07049e+01 -8.98403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40064e+04 -1.51244e+04 -1.23939e+05 3.05383e+04 -9.34011e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 -7.93618e+01 2.05097e-04 DD step 210234999 load imb.: force 21.6% Step Time Lambda 210235000 4204700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12818e+03 1.19466e+04 1.22217e+01 4.16362e+01 -8.91995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44202e+04 -1.49545e+04 -1.23446e+05 3.04897e+04 -9.29559e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 3.19773e+01 2.07116e-04 DD step 210239999 load imb.: force 26.1% Step Time Lambda 210240000 4204800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04489e+03 1.19506e+04 1.69717e+01 4.53199e+01 -8.96787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41966e+04 -1.50895e+04 -1.23907e+05 3.08404e+04 -9.30666e+04 Temperature Pressure (bar) Constr. rmsd 3.02055e+02 -7.55300e+00 2.04350e-04 DD step 210244999 load imb.: force 22.9% Step Time Lambda 210245000 4204900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14881e+03 1.19424e+04 1.29599e+01 4.55231e+01 -8.97467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38949e+04 -1.50836e+04 -1.23576e+05 3.08664e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 -8.81871e+01 1.85443e-04 DD step 210249999 load imb.: force 22.7% Step Time Lambda 210250000 4205000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00053e+03 1.21096e+04 2.60022e+01 5.56931e+01 -8.86086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44942e+04 -1.51454e+04 -1.23056e+05 3.07455e+04 -9.23110e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 5.85385e+01 2.06192e-04 DD step 210254999 load imb.: force 21.1% Step Time Lambda 210255000 4205100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22136e+03 1.16509e+04 1.51550e+01 6.04644e+01 -8.90811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37241e+04 -1.49590e+04 -1.22816e+05 3.04523e+04 -9.23641e+04 Temperature Pressure (bar) Constr. rmsd 2.98253e+02 3.33230e+01 1.90710e-04 DD step 210259999 load imb.: force 24.7% Step Time Lambda 210260000 4205200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20036e+03 1.19485e+04 2.49764e+01 6.97580e+01 -8.90311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36609e+04 -1.51059e+04 -1.22554e+05 3.07521e+04 -9.18022e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 -2.26666e+01 1.98002e-04 DD step 210264999 load imb.: force 21.2% Step Time Lambda 210265000 4205300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89840e+03 1.18742e+04 1.44014e+01 6.11288e+01 -8.90291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38769e+04 -1.49081e+04 -1.22966e+05 3.05315e+04 -9.24345e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 -8.61830e+01 1.99844e-04 DD step 210269999 load imb.: force 20.0% Step Time Lambda 210270000 4205400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03899e+03 1.21351e+04 1.98616e+01 5.29163e+01 -8.95363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.51170e+04 -1.23861e+05 3.05037e+04 -9.33575e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 5.67872e+01 1.89415e-04 DD step 210274999 load imb.: force 22.1% Step Time Lambda 210275000 4205500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01021e+03 1.21193e+04 1.10246e+01 7.60977e+01 -8.92438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41197e+04 -1.49485e+04 -1.23095e+05 3.02073e+04 -9.28880e+04 Temperature Pressure (bar) Constr. rmsd 2.95853e+02 4.39185e+01 1.94015e-04 DD step 210279999 load imb.: force 22.8% Step Time Lambda 210280000 4205600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94980e+03 1.19026e+04 2.84287e+01 4.35515e+01 -8.94212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34245e+04 -1.48337e+04 -1.22755e+05 3.09744e+04 -9.17807e+04 Temperature Pressure (bar) Constr. rmsd 3.03366e+02 2.13433e+01 2.02569e-04 DD step 210284999 load imb.: force 20.6% Step Time Lambda 210285000 4205700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09287e+03 1.19910e+04 2.04507e+01 7.02997e+01 -8.94150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43378e+04 -1.51078e+04 -1.23686e+05 3.09458e+04 -9.27403e+04 Temperature Pressure (bar) Constr. rmsd 3.03086e+02 -5.51383e+01 1.92653e-04 DD step 210289999 load imb.: force 20.2% Step Time Lambda 210290000 4205800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95138e+03 1.17863e+04 1.55447e+01 6.02728e+01 -8.98184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33509e+04 -1.48330e+04 -1.23189e+05 3.04322e+04 -9.27565e+04 Temperature Pressure (bar) Constr. rmsd 2.98056e+02 5.44285e+01 1.92266e-04 DD step 210294999 load imb.: force 22.9% Step Time Lambda 210295000 4205900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01486e+03 1.18433e+04 1.18580e+01 5.85283e+01 -8.96985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39363e+04 -1.49327e+04 -1.23639e+05 3.08524e+04 -9.27865e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 6.76281e+00 1.93187e-04 DD step 210299999 load imb.: force 22.6% Step Time Lambda 210300000 4206000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93501e+03 1.20304e+04 1.11794e+01 6.72886e+01 -8.92409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41073e+04 -1.48660e+04 -1.23170e+05 3.09870e+04 -9.21832e+04 Temperature Pressure (bar) Constr. rmsd 3.03491e+02 9.06563e+01 1.95007e-04 DD step 210304999 load imb.: force 20.4% Step Time Lambda 210305000 4206100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01249e+03 1.18115e+04 1.37799e+01 7.94127e+01 -8.94113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39481e+04 -1.50597e+04 -1.23502e+05 3.04907e+04 -9.30113e+04 Temperature Pressure (bar) Constr. rmsd 2.98629e+02 5.91791e+01 2.00763e-04 DD step 210309999 load imb.: force 22.8% Step Time Lambda 210310000 4206200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14850e+03 1.17160e+04 1.35455e+01 5.16921e+01 -8.93923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40289e+04 -1.49181e+04 -1.23410e+05 3.06656e+04 -9.27439e+04 Temperature Pressure (bar) Constr. rmsd 3.00342e+02 2.84946e+01 1.89341e-04 DD step 210314999 load imb.: force 21.3% Step Time Lambda 210315000 4206300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88935e+03 1.17738e+04 1.65633e+01 4.77103e+01 -8.86746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34239e+04 -1.47654e+04 -1.22136e+05 3.05684e+04 -9.15681e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -7.49386e+01 1.89603e-04 DD step 210319999 load imb.: force 23.3% Step Time Lambda 210320000 4206400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97193e+03 1.20016e+04 9.60670e+00 5.17534e+01 -8.90235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43221e+04 -1.50570e+04 -1.23368e+05 3.08608e+04 -9.25068e+04 Temperature Pressure (bar) Constr. rmsd 3.02254e+02 -1.96787e+01 1.98892e-04 DD step 210324999 load imb.: force 25.0% Step Time Lambda 210325000 4206500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92355e+03 1.19064e+04 1.16112e+01 7.18876e+01 -8.92379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44658e+04 -1.49419e+04 -1.23732e+05 3.08792e+04 -9.28530e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 1.28741e+00 1.95156e-04 DD step 210329999 load imb.: force 19.9% Step Time Lambda 210330000 4206600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10659e+03 1.17259e+04 3.03250e+01 4.47409e+01 -8.88570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36803e+04 -1.48604e+04 -1.22490e+05 3.12806e+04 -9.12094e+04 Temperature Pressure (bar) Constr. rmsd 3.06366e+02 1.86858e+01 2.09793e-04 DD step 210334999 load imb.: force 23.5% Step Time Lambda 210335000 4206700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91122e+03 1.19185e+04 1.36022e+01 6.81056e+01 -8.95573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42629e+04 -1.49349e+04 -1.23844e+05 3.04763e+04 -9.33674e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 1.53539e+01 1.91748e-04 DD step 210339999 load imb.: force 20.5% Step Time Lambda 210340000 4206800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18438e+03 1.21007e+04 1.53998e+01 8.97143e+01 -8.96767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39510e+04 -1.50615e+04 -1.23299e+05 3.05437e+04 -9.27553e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 -2.68854e+01 2.04870e-04 DD step 210344999 load imb.: force 21.7% Step Time Lambda 210345000 4206900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10271e+03 1.18848e+04 3.56388e+01 6.47127e+01 -8.97598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35972e+04 -1.50961e+04 -1.23365e+05 3.09324e+04 -9.24328e+04 Temperature Pressure (bar) Constr. rmsd 3.02955e+02 4.08737e+01 1.95351e-04 DD step 210349999 load imb.: force 19.5% Step Time Lambda 210350000 4207000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00455e+03 1.19230e+04 2.21230e+01 4.63571e+01 -8.93851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39255e+04 -1.50613e+04 -1.23376e+05 3.02178e+04 -9.31582e+04 Temperature Pressure (bar) Constr. rmsd 2.95956e+02 -9.54297e+01 2.03999e-04 DD step 210354999 load imb.: force 22.6% Step Time Lambda 210355000 4207100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10752e+03 1.18617e+04 1.32811e+01 6.76691e+01 -8.90841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41051e+04 -1.50115e+04 -1.23151e+05 3.08175e+04 -9.23331e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 -2.48557e+01 1.98568e-04 DD step 210359999 load imb.: force 22.4% Step Time Lambda 210360000 4207200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84058e+03 1.18269e+04 1.93391e+01 7.88511e+01 -8.90694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41348e+04 -1.49157e+04 -1.23354e+05 3.08305e+04 -9.25238e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 1.89578e+01 1.90884e-04 DD step 210364999 load imb.: force 21.6% Step Time Lambda 210365000 4207300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09306e+03 1.18976e+04 1.59120e+01 5.51145e+01 -8.97819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36190e+04 -1.50834e+04 -1.23423e+05 3.07971e+04 -9.26255e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 -6.96443e+00 1.85354e-04 DD step 210369999 load imb.: force 20.2% Step Time Lambda 210370000 4207400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92042e+03 1.21323e+04 1.56576e+01 4.42963e+01 -8.96533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36788e+04 -1.50216e+04 -1.23241e+05 3.07933e+04 -9.24479e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -4.10554e+01 1.97304e-04 DD step 210374999 load imb.: force 20.9% Step Time Lambda 210375000 4207500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90346e+03 1.21066e+04 1.93618e+01 4.59028e+01 -8.91142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41878e+04 -1.51339e+04 -1.23361e+05 3.07162e+04 -9.26444e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 2.24505e+00 1.89630e-04 DD step 210379999 load imb.: force 27.8% Step Time Lambda 210380000 4207600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06716e+03 1.19611e+04 2.09260e+01 5.58503e+01 -8.92816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44513e+04 -1.51365e+04 -1.23764e+05 3.10172e+04 -9.27472e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 8.77778e+01 1.97032e-04 DD step 210384999 load imb.: force 22.4% Step Time Lambda 210385000 4207700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01066e+03 1.19286e+04 1.28502e+01 6.07157e+01 -8.90440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45114e+04 -1.51374e+04 -1.23680e+05 3.06072e+04 -9.30728e+04 Temperature Pressure (bar) Constr. rmsd 2.99770e+02 -2.93889e+00 1.97427e-04 DD step 210389999 load imb.: force 22.8% Step Time Lambda 210390000 4207800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05605e+03 1.17770e+04 1.19049e+01 7.77411e+01 -8.90575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37350e+04 -1.49600e+04 -1.22830e+05 3.05275e+04 -9.23023e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 -2.57323e+01 2.02079e-04 DD step 210394999 load imb.: force 21.0% Step Time Lambda 210395000 4207900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17278e+03 1.17278e+04 1.63954e+01 6.76559e+01 -8.93318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36224e+04 -1.49965e+04 -1.22966e+05 3.02262e+04 -9.27398e+04 Temperature Pressure (bar) Constr. rmsd 2.96039e+02 -6.46761e+01 1.97679e-04 Writing checkpoint, step 210395505 at Wed Apr 8 13:07:38 2015 DD step 210399999 load imb.: force 20.4% Step Time Lambda 210400000 4208000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97438e+03 1.16022e+04 1.02860e+01 3.85617e+01 -8.96486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29268e+04 -1.46785e+04 -1.22629e+05 3.05874e+04 -9.20411e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 -3.57375e+01 1.88954e-04 DD step 210404999 load imb.: force 24.0% Step Time Lambda 210405000 4208100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08901e+03 1.16687e+04 1.84380e+01 6.54585e+01 -8.90486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31949e+04 -1.49243e+04 -1.22326e+05 3.08784e+04 -9.14478e+04 Temperature Pressure (bar) Constr. rmsd 3.02427e+02 -1.21370e+01 1.92413e-04 DD step 210409999 load imb.: force 24.2% Step Time Lambda 210410000 4208200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99171e+03 1.16575e+04 1.91809e+01 5.87737e+01 -8.87750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37423e+04 -1.49386e+04 -1.22729e+05 3.06736e+04 -9.20552e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 -2.10868e+01 1.95301e-04 DD step 210414999 load imb.: force 21.9% Step Time Lambda 210415000 4208300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94729e+03 1.19523e+04 1.03679e+01 6.24629e+01 -8.91212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45249e+04 -1.51159e+04 -1.23789e+05 3.08652e+04 -9.29242e+04 Temperature Pressure (bar) Constr. rmsd 3.02297e+02 2.04071e+00 1.95433e-04 DD step 210419999 load imb.: force 20.3% Step Time Lambda 210420000 4208400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02824e+03 1.18114e+04 2.18819e+01 6.21445e+01 -8.95674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34458e+04 -1.48500e+04 -1.22940e+05 3.04600e+04 -9.24795e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 3.59061e+00 1.84331e-04 DD step 210424999 load imb.: force 22.1% Step Time Lambda 210425000 4208500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02704e+03 1.22064e+04 1.26346e+01 4.14466e+01 -8.92934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45521e+04 -1.51346e+04 -1.23693e+05 3.09893e+04 -9.27032e+04 Temperature Pressure (bar) Constr. rmsd 3.03513e+02 -8.01130e+01 1.99572e-04 DD step 210429999 load imb.: force 20.4% Step Time Lambda 210430000 4208600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94488e+03 1.16351e+04 1.28018e+01 7.47039e+01 -8.90476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36323e+04 -1.49565e+04 -1.22969e+05 3.01466e+04 -9.28223e+04 Temperature Pressure (bar) Constr. rmsd 2.95259e+02 -1.91435e+01 1.91314e-04 DD step 210434999 load imb.: force 21.9% Step Time Lambda 210435000 4208700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03654e+03 1.20047e+04 1.69853e+01 7.79024e+01 -8.93843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40394e+04 -1.51090e+04 -1.23397e+05 3.04768e+04 -9.29197e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 -4.55065e+01 2.00775e-04 DD step 210439999 load imb.: force 19.3% Step Time Lambda 210440000 4208800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23557e+03 1.19856e+04 1.37544e+01 5.91584e+01 -8.93045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43673e+04 -1.51723e+04 -1.23550e+05 3.06443e+04 -9.29058e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 6.15857e+01 2.04519e-04 DD step 210444999 load imb.: force 21.1% Step Time Lambda 210445000 4208900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93803e+03 1.18649e+04 2.00058e+01 4.35761e+01 -8.92201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43558e+04 -1.48838e+04 -1.23593e+05 3.06478e+04 -9.29454e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 4.43544e+00 2.04371e-04 DD step 210449999 load imb.: force 20.6% Step Time Lambda 210450000 4209000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96899e+03 1.16247e+04 5.12805e+00 6.26370e+01 -8.95812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35701e+04 -1.50243e+04 -1.23514e+05 3.04312e+04 -9.30829e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 1.77331e+01 1.90599e-04 DD step 210454999 load imb.: force 27.1% Step Time Lambda 210455000 4209100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99576e+03 1.20527e+04 9.68265e+00 5.68223e+01 -8.93270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36545e+04 -1.51484e+04 -1.23015e+05 3.07167e+04 -9.22982e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 -4.84535e+01 2.12010e-04 DD step 210459999 load imb.: force 22.9% Step Time Lambda 210460000 4209200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01484e+03 1.18639e+04 1.15290e+01 6.21062e+01 -8.96269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39296e+04 -1.50572e+04 -1.23661e+05 3.08630e+04 -9.27983e+04 Temperature Pressure (bar) Constr. rmsd 3.02275e+02 -3.04374e+01 1.98682e-04 DD step 210464999 load imb.: force 20.8% Step Time Lambda 210465000 4209300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95331e+03 1.18366e+04 9.73172e+00 4.46274e+01 -8.91412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35661e+04 -1.49564e+04 -1.22819e+05 3.09549e+04 -9.18645e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 1.17242e+02 2.02687e-04 DD step 210469999 load imb.: force 20.6% Step Time Lambda 210470000 4209400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08092e+03 1.19171e+04 1.11721e+01 5.18831e+01 -8.93215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.51039e+04 -1.23792e+05 3.10278e+04 -9.27640e+04 Temperature Pressure (bar) Constr. rmsd 3.03890e+02 8.27257e+01 2.05302e-04 DD step 210474999 load imb.: force 20.0% Step Time Lambda 210475000 4209500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06243e+03 1.17285e+04 2.70370e+01 5.14392e+01 -8.91026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41368e+04 -1.49439e+04 -1.23314e+05 3.05052e+04 -9.28088e+04 Temperature Pressure (bar) Constr. rmsd 2.98771e+02 -3.63788e+01 1.78368e-04 DD step 210479999 load imb.: force 21.0% Step Time Lambda 210480000 4209600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34428e+03 1.21708e+04 1.75756e+01 4.47280e+01 -8.90563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41412e+04 -1.52026e+04 -1.22823e+05 3.06351e+04 -9.21877e+04 Temperature Pressure (bar) Constr. rmsd 3.00043e+02 4.03483e+01 2.06429e-04 DD step 210484999 load imb.: force 22.9% Step Time Lambda 210485000 4209700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04742e+03 1.18723e+04 8.71181e+00 3.79562e+01 -8.93670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38640e+04 -1.49689e+04 -1.23233e+05 3.08844e+04 -9.23491e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 -8.97341e+00 1.93125e-04 DD step 210489999 load imb.: force 21.7% Step Time Lambda 210490000 4209800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04026e+03 1.18891e+04 1.55497e+01 7.10929e+01 -8.92585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44938e+04 -1.51386e+04 -1.23875e+05 3.05850e+04 -9.32900e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 4.18792e+01 1.97285e-04 DD step 210494999 load imb.: force 20.7% Step Time Lambda 210495000 4209900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15815e+03 1.20673e+04 1.20043e+01 6.10115e+01 -8.91101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38636e+04 -1.51182e+04 -1.22793e+05 3.03185e+04 -9.24749e+04 Temperature Pressure (bar) Constr. rmsd 2.96943e+02 -5.50334e+01 1.96687e-04 DD step 210499999 load imb.: force 21.2% Step Time Lambda 210500000 4210000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20486e+03 1.17527e+04 1.06588e+01 7.60181e+01 -8.88287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39158e+04 -1.50466e+04 -1.22747e+05 3.04748e+04 -9.22720e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 3.65039e+01 2.01023e-04 DD step 210504999 load imb.: force 22.3% Step Time Lambda 210505000 4210100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11110e+03 1.19914e+04 9.56352e+00 6.84132e+01 -8.95339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41855e+04 -1.50004e+04 -1.23539e+05 3.01937e+04 -9.33456e+04 Temperature Pressure (bar) Constr. rmsd 2.95721e+02 1.39536e+02 1.96258e-04 DD step 210509999 load imb.: force 22.9% Step Time Lambda 210510000 4210200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00527e+03 1.16141e+04 1.09666e+01 6.76895e+01 -8.93307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34848e+04 -1.49972e+04 -1.23115e+05 3.11656e+04 -9.19490e+04 Temperature Pressure (bar) Constr. rmsd 3.05239e+02 -6.38426e+00 2.01801e-04 DD step 210514999 load imb.: force 21.8% Step Time Lambda 210515000 4210300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09395e+03 1.19773e+04 1.80425e+01 6.35184e+01 -8.89886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36976e+04 -1.50008e+04 -1.22534e+05 3.06401e+04 -9.18941e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 5.48031e+00 2.03172e-04 DD step 210519999 load imb.: force 24.1% Step Time Lambda 210520000 4210400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09614e+03 1.20522e+04 1.22235e+01 5.97323e+01 -8.87165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41324e+04 -1.51140e+04 -1.22743e+05 3.10428e+04 -9.16998e+04 Temperature Pressure (bar) Constr. rmsd 3.04037e+02 -9.35359e+00 2.04545e-04 DD step 210524999 load imb.: force 20.7% Step Time Lambda 210525000 4210500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12747e+03 1.18141e+04 1.87512e+01 5.29808e+01 -8.92964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33536e+04 -1.49024e+04 -1.22539e+05 3.08790e+04 -9.16602e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 -5.49364e+01 1.90465e-04 DD step 210529999 load imb.: force 21.5% Step Time Lambda 210530000 4210600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01761e+03 1.18806e+04 1.59137e+01 5.23246e+01 -8.92305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33234e+04 -1.49441e+04 -1.22532e+05 3.08027e+04 -9.17290e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 -7.89984e+01 1.98983e-04 DD step 210534999 load imb.: force 20.1% Step Time Lambda 210535000 4210700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02974e+03 1.19398e+04 2.34220e+01 9.32526e+01 -8.89592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37218e+04 -1.50075e+04 -1.22602e+05 3.07546e+04 -9.18477e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 3.25900e+01 1.98199e-04 DD step 210539999 load imb.: force 22.2% Step Time Lambda 210540000 4210800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03108e+03 1.19030e+04 1.02760e+01 5.48005e+01 -8.90488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45493e+04 -1.51338e+04 -1.23733e+05 3.09704e+04 -9.27623e+04 Temperature Pressure (bar) Constr. rmsd 3.03328e+02 3.97364e+01 1.85397e-04 DD step 210544999 load imb.: force 24.1% Step Time Lambda 210545000 4210900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85206e+03 1.20450e+04 1.56376e+01 4.58798e+01 -8.91519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41244e+04 -1.49587e+04 -1.23276e+05 3.08446e+04 -9.24318e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 4.24876e+01 1.98055e-04 DD step 210549999 load imb.: force 23.4% Step Time Lambda 210550000 4211000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13305e+03 1.19378e+04 1.67199e+01 4.00249e+01 -8.92981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37971e+04 -1.51658e+04 -1.23133e+05 3.06827e+04 -9.24508e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 -2.62094e+01 2.03906e-04 DD step 210554999 load imb.: force 19.3% Step Time Lambda 210555000 4211100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96553e+03 1.18612e+04 2.03854e+01 7.91873e+01 -8.91963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40646e+04 -1.50208e+04 -1.23355e+05 3.03914e+04 -9.29640e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 3.81190e+01 1.94929e-04 DD step 210559999 load imb.: force 19.6% Step Time Lambda 210560000 4211200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16202e+03 1.20709e+04 1.03073e+01 4.97931e+01 -8.98433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40956e+04 -1.50492e+04 -1.23695e+05 3.05895e+04 -9.31056e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 2.26585e+01 2.06905e-04 DD step 210564999 load imb.: force 21.2% Step Time Lambda 210565000 4211300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94358e+03 1.20629e+04 1.36463e+01 6.99908e+01 -8.90564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40463e+04 -1.50797e+04 -1.23092e+05 3.08742e+04 -9.22180e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 -1.77154e+01 1.94673e-04 DD step 210569999 load imb.: force 19.5% Step Time Lambda 210570000 4211400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98077e+03 1.17454e+04 3.03640e+01 5.53413e+01 -8.88460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34713e+04 -1.49942e+04 -1.22500e+05 3.14566e+04 -9.10430e+04 Temperature Pressure (bar) Constr. rmsd 3.08089e+02 -4.21843e+01 2.03240e-04 DD step 210574999 load imb.: force 19.7% Step Time Lambda 210575000 4211500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13640e+03 1.18607e+04 1.29758e+01 7.19267e+01 -8.91196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41040e+04 -1.49786e+04 -1.23120e+05 3.02711e+04 -9.28491e+04 Temperature Pressure (bar) Constr. rmsd 2.96478e+02 7.10772e+01 2.09916e-04 DD step 210579999 load imb.: force 22.4% Step Time Lambda 210580000 4211600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01688e+03 1.17938e+04 1.57853e+01 5.75618e+01 -8.86827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38640e+04 -1.49318e+04 -1.22594e+05 3.06786e+04 -9.19159e+04 Temperature Pressure (bar) Constr. rmsd 3.00469e+02 -7.07018e+01 1.88966e-04 DD step 210584999 load imb.: force 24.1% Step Time Lambda 210585000 4211700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12095e+03 1.17807e+04 1.00961e+01 5.78126e+01 -8.89466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41684e+04 -1.50279e+04 -1.23173e+05 3.09979e+04 -9.21755e+04 Temperature Pressure (bar) Constr. rmsd 3.03597e+02 4.96070e+01 1.87637e-04 DD step 210589999 load imb.: force 22.2% Step Time Lambda 210590000 4211800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94523e+03 1.20223e+04 1.16666e+01 4.90419e+01 -8.99868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40398e+04 -1.50582e+04 -1.24056e+05 3.05780e+04 -9.34785e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 -3.21744e+01 2.02365e-04 DD step 210594999 load imb.: force 21.7% Step Time Lambda 210595000 4211900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15188e+03 1.18684e+04 2.36424e+01 7.30240e+01 -8.98639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33594e+04 -1.51053e+04 -1.23212e+05 2.99359e+04 -9.32758e+04 Temperature Pressure (bar) Constr. rmsd 2.93196e+02 -1.45844e+02 1.81679e-04 DD step 210599999 load imb.: force 21.3% Step Time Lambda 210600000 4212000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93364e+03 1.19712e+04 1.85286e+01 8.17286e+01 -8.91536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38591e+04 -1.49744e+04 -1.22982e+05 3.07442e+04 -9.22378e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 9.09616e+00 2.00192e-04 DD step 210604999 load imb.: force 22.6% Step Time Lambda 210605000 4212100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00152e+03 1.20193e+04 1.75769e+01 4.44128e+01 -8.93882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41038e+04 -1.51272e+04 -1.23536e+05 3.07687e+04 -9.27677e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 5.06710e+01 1.97455e-04 DD step 210609999 load imb.: force 23.1% Step Time Lambda 210610000 4212200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03890e+03 1.18396e+04 1.58970e+01 5.04846e+01 -8.91308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36798e+04 -1.50415e+04 -1.22907e+05 3.08582e+04 -9.20490e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 -2.63402e+01 2.15752e-04 DD step 210614999 load imb.: force 23.0% Step Time Lambda 210615000 4212300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10463e+03 1.19658e+04 1.56205e+01 4.51890e+01 -8.93170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43169e+04 -1.50655e+04 -1.23568e+05 3.08072e+04 -9.27609e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 -5.86172e+01 2.05504e-04 DD step 210619999 load imb.: force 22.9% Step Time Lambda 210620000 4212400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04646e+03 1.17915e+04 1.32215e+01 4.51616e+01 -8.98264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37366e+04 -1.48589e+04 -1.23526e+05 3.07236e+04 -9.28019e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 -1.34654e+01 1.91270e-04 DD step 210624999 load imb.: force 21.6% Step Time Lambda 210625000 4212500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93037e+03 1.19382e+04 1.54536e+01 5.83160e+01 -8.93667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.51667e+04 -1.23578e+05 3.05444e+04 -9.30333e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 3.90380e+01 2.01521e-04 DD step 210629999 load imb.: force 20.5% Step Time Lambda 210630000 4212600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05587e+03 1.20374e+04 1.36585e+01 5.88743e+01 -8.92157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43514e+04 -1.50633e+04 -1.23465e+05 3.07817e+04 -9.26829e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 -3.98801e+01 1.92242e-04 DD step 210634999 load imb.: force 19.3% Step Time Lambda 210635000 4212700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93958e+03 1.16827e+04 1.17173e+01 8.33838e+01 -8.90597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33077e+04 -1.49013e+04 -1.22551e+05 3.10018e+04 -9.15495e+04 Temperature Pressure (bar) Constr. rmsd 3.03635e+02 -1.19918e+01 2.07287e-04 DD step 210639999 load imb.: force 20.3% Step Time Lambda 210640000 4212800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14076e+03 1.19132e+04 1.39168e+01 5.81677e+01 -8.96692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36094e+04 -1.50053e+04 -1.23158e+05 3.09020e+04 -9.22559e+04 Temperature Pressure (bar) Constr. rmsd 3.02658e+02 -5.13113e+01 2.03939e-04 DD step 210644999 load imb.: force 20.3% Step Time Lambda 210645000 4212900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15013e+03 1.17226e+04 1.32751e+01 7.49278e+01 -8.94217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37160e+04 -1.49313e+04 -1.23108e+05 3.08307e+04 -9.22774e+04 Temperature Pressure (bar) Constr. rmsd 3.01959e+02 8.13216e+00 2.00895e-04 DD step 210649999 load imb.: force 21.3% Step Time Lambda 210650000 4213000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01856e+03 1.18751e+04 7.10253e+00 4.52888e+01 -9.02070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38222e+04 -1.50911e+04 -1.24174e+05 3.07455e+04 -9.34288e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 -7.62740e+01 1.95462e-04 DD step 210654999 load imb.: force 20.9% Step Time Lambda 210655000 4213100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13410e+03 1.17697e+04 1.43874e+01 5.21316e+01 -8.92671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39409e+04 -1.50192e+04 -1.23257e+05 3.03527e+04 -9.29042e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 1.11273e+01 2.03738e-04 DD step 210659999 load imb.: force 23.5% Step Time Lambda 210660000 4213200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85124e+03 1.18979e+04 1.34753e+01 4.92226e+01 -8.93318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37556e+04 -1.49814e+04 -1.23257e+05 3.02798e+04 -9.29771e+04 Temperature Pressure (bar) Constr. rmsd 2.96564e+02 -1.68130e+01 1.87660e-04 DD step 210664999 load imb.: force 20.6% Step Time Lambda 210665000 4213300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14092e+03 1.18189e+04 1.03575e+01 5.54185e+01 -8.97286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35671e+04 -1.50005e+04 -1.23271e+05 3.06718e+04 -9.25989e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 -5.35746e+01 2.01135e-04 DD step 210669999 load imb.: force 22.3% Step Time Lambda 210670000 4213400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11010e+03 1.20107e+04 2.74778e+01 5.47825e+01 -8.93850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44301e+04 -1.51860e+04 -1.23798e+05 3.08738e+04 -9.29242e+04 Temperature Pressure (bar) Constr. rmsd 3.02381e+02 8.19165e+01 2.01792e-04 DD step 210674999 load imb.: force 23.5% Step Time Lambda 210675000 4213500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85699e+03 1.19490e+04 3.26585e+01 6.98770e+01 -8.94672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39269e+04 -1.49678e+04 -1.23453e+05 3.01120e+04 -9.33413e+04 Temperature Pressure (bar) Constr. rmsd 2.94920e+02 1.17672e+02 1.90626e-04 DD step 210679999 load imb.: force 22.7% Step Time Lambda 210680000 4213600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81509e+03 1.19178e+04 1.89601e+01 6.88107e+01 -8.91724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41120e+04 -1.50209e+04 -1.23485e+05 3.08480e+04 -9.26366e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 7.86174e+01 2.06352e-04 DD step 210684999 load imb.: force 19.2% Step Time Lambda 210685000 4213700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21181e+03 1.17475e+04 2.37241e+01 6.27570e+01 -8.91455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39366e+04 -1.49367e+04 -1.22973e+05 3.05889e+04 -9.23841e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 3.41352e+01 1.88346e-04 DD step 210689999 load imb.: force 19.9% Step Time Lambda 210690000 4213800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09961e+03 1.17691e+04 2.07120e+01 6.02738e+01 -8.92902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44378e+04 -1.50515e+04 -1.23830e+05 3.03925e+04 -9.34373e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 7.90333e+01 1.95948e-04 DD step 210694999 load imb.: force 21.2% Step Time Lambda 210695000 4213900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06301e+03 1.18832e+04 2.53115e+01 3.58426e+01 -8.97200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42427e+04 -1.50486e+04 -1.24004e+05 3.08506e+04 -9.31534e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 1.03374e+01 2.02508e-04 DD step 210699999 load imb.: force 20.8% Step Time Lambda 210700000 4214000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06822e+03 1.18838e+04 1.00197e+01 4.22668e+01 -8.91280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39320e+04 -1.50778e+04 -1.23134e+05 3.09000e+04 -9.22335e+04 Temperature Pressure (bar) Constr. rmsd 3.02638e+02 7.44576e+01 2.09227e-04 DD step 210704999 load imb.: force 24.3% Step Time Lambda 210705000 4214100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11838e+03 1.18586e+04 1.24848e+01 6.56553e+01 -9.01395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35993e+04 -1.50982e+04 -1.23782e+05 3.11912e+04 -9.25907e+04 Temperature Pressure (bar) Constr. rmsd 3.05490e+02 -5.28246e+01 1.99751e-04 DD step 210709999 load imb.: force 20.3% Step Time Lambda 210710000 4214200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73859e+03 1.18347e+04 2.07143e+01 8.89453e+01 -8.93484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41046e+04 -1.49097e+04 -1.23680e+05 3.10031e+04 -9.26768e+04 Temperature Pressure (bar) Constr. rmsd 3.03648e+02 -6.93148e+01 1.99317e-04 DD step 210714999 load imb.: force 21.8% Step Time Lambda 210715000 4214300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92181e+03 1.20315e+04 2.39276e+01 4.58024e+01 -8.93960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35309e+04 -1.50579e+04 -1.22962e+05 3.11111e+04 -9.18506e+04 Temperature Pressure (bar) Constr. rmsd 3.04706e+02 -1.18082e+01 1.98786e-04 DD step 210719999 load imb.: force 26.8% Step Time Lambda 210720000 4214400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99396e+03 1.20629e+04 2.19840e+01 6.62320e+01 -8.91548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36519e+04 -1.51908e+04 -1.22852e+05 3.07441e+04 -9.21083e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 2.87426e+01 2.08006e-04 DD step 210724999 load imb.: force 23.1% Step Time Lambda 210725000 4214500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08722e+03 1.20504e+04 3.05273e+01 5.42496e+01 -8.96616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.51096e+04 -1.23470e+05 3.05583e+04 -9.29117e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 -6.52697e+01 1.91516e-04 DD step 210729999 load imb.: force 20.4% Step Time Lambda 210730000 4214600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89861e+03 1.19541e+04 1.94832e+01 4.91357e+01 -8.91955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43900e+04 -1.51161e+04 -1.23780e+05 3.05482e+04 -9.32320e+04 Temperature Pressure (bar) Constr. rmsd 2.99193e+02 4.21315e+01 2.02137e-04 DD step 210734999 load imb.: force 22.1% Step Time Lambda 210735000 4214700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10789e+03 1.18472e+04 1.75797e+01 5.17985e+01 -8.94138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39040e+04 -1.49919e+04 -1.23285e+05 3.09291e+04 -9.23561e+04 Temperature Pressure (bar) Constr. rmsd 3.02923e+02 -3.84327e+00 1.96789e-04 DD step 210739999 load imb.: force 22.1% Step Time Lambda 210740000 4214800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01072e+03 1.20039e+04 2.12802e+01 5.83229e+01 -8.92522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39924e+04 -1.49665e+04 -1.23117e+05 3.05495e+04 -9.25674e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 -6.16079e+01 2.00313e-04 DD step 210744999 load imb.: force 20.7% Step Time Lambda 210745000 4214900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11081e+03 1.17304e+04 1.10606e+01 5.38916e+01 -8.91236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35073e+04 -1.50303e+04 -1.22755e+05 3.09506e+04 -9.18045e+04 Temperature Pressure (bar) Constr. rmsd 3.03133e+02 -6.54902e+01 2.00605e-04 DD step 210749999 load imb.: force 20.6% Step Time Lambda 210750000 4215000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04719e+03 1.19425e+04 1.76331e+01 7.05167e+01 -8.94062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38147e+04 -1.50398e+04 -1.23183e+05 3.07739e+04 -9.24090e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 -1.39472e+01 2.02120e-04 DD step 210754999 load imb.: force 22.4% Step Time Lambda 210755000 4215100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25683e+03 1.17367e+04 1.54034e+01 4.31770e+01 -8.95064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39571e+04 -1.51025e+04 -1.23514e+05 3.05271e+04 -9.29867e+04 Temperature Pressure (bar) Constr. rmsd 2.98986e+02 -2.24559e+00 1.83665e-04 DD step 210759999 load imb.: force 22.8% Step Time Lambda 210760000 4215200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74228e+03 1.19890e+04 1.11898e+01 6.48689e+01 -8.85884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42601e+04 -1.49231e+04 -1.22964e+05 3.05437e+04 -9.24205e+04 Temperature Pressure (bar) Constr. rmsd 2.99148e+02 -1.03431e+01 1.93974e-04 DD step 210764999 load imb.: force 19.8% Step Time Lambda 210765000 4215300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06967e+03 1.19164e+04 1.69753e+01 5.94864e+01 -8.94541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38719e+04 -1.50047e+04 -1.23268e+05 3.07923e+04 -9.24759e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 4.29558e+00 2.00888e-04 DD step 210769999 load imb.: force 21.4% Step Time Lambda 210770000 4215400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21634e+03 1.18664e+04 2.62690e+01 6.72972e+01 -8.93611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38495e+04 -1.50665e+04 -1.23101e+05 3.10439e+04 -9.20568e+04 Temperature Pressure (bar) Constr. rmsd 3.04048e+02 2.01122e+01 1.99288e-04 DD step 210774999 load imb.: force 22.0% Step Time Lambda 210775000 4215500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87363e+03 1.19390e+04 7.36744e+00 6.84233e+01 -8.91506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39152e+04 -1.49794e+04 -1.23157e+05 3.11870e+04 -9.19698e+04 Temperature Pressure (bar) Constr. rmsd 3.05449e+02 -6.72234e+01 2.07190e-04 DD step 210779999 load imb.: force 22.3% Step Time Lambda 210780000 4215600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03110e+03 1.20857e+04 1.92217e+01 4.14571e+01 -9.01128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38724e+04 -1.51463e+04 -1.23954e+05 3.04647e+04 -9.34893e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 -6.75973e+01 1.98463e-04 DD step 210784999 load imb.: force 22.5% Step Time Lambda 210785000 4215700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08369e+03 1.19499e+04 9.95956e+00 7.29890e+01 -8.92249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38559e+04 -1.50530e+04 -1.23017e+05 3.03342e+04 -9.26830e+04 Temperature Pressure (bar) Constr. rmsd 2.97097e+02 -6.97098e+01 1.96183e-04 DD step 210789999 load imb.: force 20.8% Step Time Lambda 210790000 4215800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00626e+03 1.17568e+04 1.92958e+01 5.70421e+01 -8.96397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36449e+04 -1.49287e+04 -1.23374e+05 3.05106e+04 -9.28635e+04 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 -9.49024e+01 1.91252e-04 DD step 210794999 load imb.: force 25.3% Step Time Lambda 210795000 4215900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25231e+03 1.18895e+04 1.31135e+01 6.40677e+01 -8.97422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42293e+04 -1.50326e+04 -1.23785e+05 3.09489e+04 -9.28363e+04 Temperature Pressure (bar) Constr. rmsd 3.03117e+02 9.46412e+00 2.09417e-04 DD step 210799999 load imb.: force 23.8% Step Time Lambda 210800000 4216000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01338e+03 1.18247e+04 1.06448e+01 4.98966e+01 -8.92036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35498e+04 -1.49173e+04 -1.22772e+05 3.04173e+04 -9.23548e+04 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 2.25904e+01 2.13749e-04 DD step 210804999 load imb.: force 26.4% Step Time Lambda 210805000 4216100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04216e+03 1.20245e+04 1.72058e+01 5.71073e+01 -8.90106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38061e+04 -1.50717e+04 -1.22747e+05 3.07257e+04 -9.20218e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 6.50569e+01 2.01901e-04 DD step 210809999 load imb.: force 23.7% Step Time Lambda 210810000 4216200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81945e+03 1.18237e+04 2.08161e+01 4.82371e+01 -8.93081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37917e+04 -1.50814e+04 -1.23469e+05 3.06371e+04 -9.28319e+04 Temperature Pressure (bar) Constr. rmsd 3.00063e+02 -1.00417e+02 1.94189e-04 DD step 210814999 load imb.: force 22.7% Step Time Lambda 210815000 4216300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00603e+03 1.17523e+04 2.06770e+01 6.66193e+01 -8.87591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39351e+04 -1.50583e+04 -1.22907e+05 3.11129e+04 -9.17939e+04 Temperature Pressure (bar) Constr. rmsd 3.04723e+02 3.21071e+00 2.00976e-04 DD step 210819999 load imb.: force 21.0% Step Time Lambda 210820000 4216400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13343e+03 1.19211e+04 1.82342e+01 4.90363e+01 -8.90768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40238e+04 -1.51971e+04 -1.23176e+05 3.07094e+04 -9.24665e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 1.56994e+02 1.87621e-04 DD step 210824999 load imb.: force 20.6% Step Time Lambda 210825000 4216500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03192e+03 1.19113e+04 1.73157e+01 5.77905e+01 -8.88209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42892e+04 -1.50074e+04 -1.23099e+05 3.08207e+04 -9.22784e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 7.28696e+01 2.00187e-04 DD step 210829999 load imb.: force 21.4% Step Time Lambda 210830000 4216600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01485e+03 1.17341e+04 2.09717e+01 6.39260e+01 -8.87474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41355e+04 -1.48923e+04 -1.22941e+05 3.08546e+04 -9.20868e+04 Temperature Pressure (bar) Constr. rmsd 3.02193e+02 7.44779e-01 1.96015e-04 DD step 210834999 load imb.: force 22.9% Step Time Lambda 210835000 4216700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93591e+03 1.18970e+04 1.70766e+01 5.69597e+01 -8.89116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42111e+04 -1.51461e+04 -1.23362e+05 3.08759e+04 -9.24859e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 6.41836e+01 1.98004e-04 DD step 210839999 load imb.: force 21.6% Step Time Lambda 210840000 4216800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15758e+03 1.17762e+04 1.39275e+01 4.53413e+01 -8.90845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33646e+04 -1.50216e+04 -1.22478e+05 3.04133e+04 -9.20644e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 -8.72174e+01 1.92591e-04 DD step 210844999 load imb.: force 21.3% Step Time Lambda 210845000 4216900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83507e+03 1.19877e+04 1.86300e+01 5.83885e+01 -8.90915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41767e+04 -1.51224e+04 -1.23491e+05 3.04630e+04 -9.30278e+04 Temperature Pressure (bar) Constr. rmsd 2.98358e+02 1.17673e+02 1.96978e-04 DD step 210849999 load imb.: force 23.2% Step Time Lambda 210850000 4217000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96996e+03 1.17955e+04 1.19558e+01 7.63532e+01 -8.93039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39157e+04 -1.49594e+04 -1.23325e+05 3.02627e+04 -9.30627e+04 Temperature Pressure (bar) Constr. rmsd 2.96396e+02 -4.32143e+00 1.89543e-04 Writing checkpoint, step 210853705 at Wed Apr 8 13:22:38 2015 DD step 210854999 load imb.: force 22.3% Step Time Lambda 210855000 4217100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21491e+03 1.18641e+04 2.28815e+01 5.93492e+01 -8.92074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34101e+04 -1.50081e+04 -1.22464e+05 3.06347e+04 -9.18296e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 4.07132e+01 1.99490e-04 DD step 210859999 load imb.: force 20.8% Step Time Lambda 210860000 4217200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88323e+03 1.18549e+04 2.92734e+01 7.12673e+01 -8.88340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40536e+04 -1.50166e+04 -1.23065e+05 3.10180e+04 -9.20475e+04 Temperature Pressure (bar) Constr. rmsd 3.03794e+02 2.16895e+01 2.03355e-04 DD step 210864999 load imb.: force 21.3% Step Time Lambda 210865000 4217300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11044e+03 1.18716e+04 3.62835e+01 6.31859e+01 -8.93257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41987e+04 -1.49391e+04 -1.23382e+05 3.00532e+04 -9.33288e+04 Temperature Pressure (bar) Constr. rmsd 2.94344e+02 5.85501e+01 1.93505e-04 DD step 210869999 load imb.: force 24.1% Step Time Lambda 210870000 4217400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08534e+03 1.18903e+04 1.42090e+01 5.37938e+01 -8.89685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43208e+04 -1.50338e+04 -1.23279e+05 3.05221e+04 -9.27574e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 -2.30682e+01 1.94771e-04 DD step 210874999 load imb.: force 21.2% Step Time Lambda 210875000 4217500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10764e+03 1.19093e+04 2.49266e+01 4.74509e+01 -8.90301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42077e+04 -1.51566e+04 -1.23305e+05 3.05681e+04 -9.27369e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 -1.97952e+01 1.96738e-04 DD step 210879999 load imb.: force 20.7% Step Time Lambda 210880000 4217600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14469e+03 1.17891e+04 1.13005e+01 5.72888e+01 -8.96577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29219e+04 -1.49767e+04 -1.22554e+05 3.06804e+04 -9.18735e+04 Temperature Pressure (bar) Constr. rmsd 3.00487e+02 1.02724e+01 1.90428e-04 DD step 210884999 load imb.: force 24.8% Step Time Lambda 210885000 4217700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00514e+03 1.18916e+04 2.19483e+01 4.60620e+01 -8.86555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43050e+04 -1.51056e+04 -1.23101e+05 3.07311e+04 -9.23702e+04 Temperature Pressure (bar) Constr. rmsd 3.00984e+02 -2.02966e+01 1.99544e-04 DD step 210889999 load imb.: force 22.3% Step Time Lambda 210890000 4217800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10299e+03 1.19232e+04 1.72068e+01 5.34912e+01 -8.96050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36428e+04 -1.50585e+04 -1.23209e+05 3.07008e+04 -9.25086e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 -2.12570e+01 1.93026e-04 DD step 210894999 load imb.: force 19.0% Step Time Lambda 210895000 4217900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13024e+03 1.16851e+04 1.02034e+01 6.44264e+01 -8.92009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36355e+04 -1.49417e+04 -1.22888e+05 3.05766e+04 -9.23115e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 -7.32139e+00 1.95664e-04 DD step 210899999 load imb.: force 21.8% Step Time Lambda 210900000 4218000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07591e+03 1.17838e+04 5.39017e+00 6.31958e+01 -8.99830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38086e+04 -1.49063e+04 -1.23770e+05 3.08313e+04 -9.29382e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -3.33904e+01 1.97031e-04 DD step 210904999 load imb.: force 19.7% Step Time Lambda 210905000 4218100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05011e+03 1.19229e+04 1.96481e+01 5.71916e+01 -8.98189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42687e+04 -1.50390e+04 -1.24077e+05 3.08878e+04 -9.31890e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 1.73600e+01 1.96942e-04 DD step 210909999 load imb.: force 23.8% Step Time Lambda 210910000 4218200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06597e+03 1.20176e+04 2.78403e+01 4.58434e+01 -8.89556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42963e+04 -1.51800e+04 -1.23275e+05 3.08364e+04 -9.24382e+04 Temperature Pressure (bar) Constr. rmsd 3.02015e+02 1.26460e+02 2.06266e-04 DD step 210914999 load imb.: force 25.8% Step Time Lambda 210915000 4218300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03153e+03 1.18503e+04 1.38042e+01 4.57091e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31931e+04 -1.49623e+04 -1.22703e+05 3.02289e+04 -9.24740e+04 Temperature Pressure (bar) Constr. rmsd 2.96065e+02 2.16256e+01 1.89316e-04 DD step 210919999 load imb.: force 21.3% Step Time Lambda 210920000 4218400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06062e+03 1.18829e+04 1.96208e+01 8.29012e+01 -8.93940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36334e+04 -1.49926e+04 -1.22974e+05 3.06065e+04 -9.23674e+04 Temperature Pressure (bar) Constr. rmsd 2.99764e+02 -6.15056e+01 1.87887e-04 DD step 210924999 load imb.: force 21.3% Step Time Lambda 210925000 4218500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16135e+03 1.18010e+04 1.24645e+01 6.53838e+01 -8.89806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46703e+04 -1.50025e+04 -1.23613e+05 3.06358e+04 -9.29775e+04 Temperature Pressure (bar) Constr. rmsd 3.00051e+02 1.30264e+02 1.97958e-04 DD step 210929999 load imb.: force 22.0% Step Time Lambda 210930000 4218600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12474e+03 1.18774e+04 2.07842e+01 6.87940e+01 -8.93430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38694e+04 -1.50040e+04 -1.23125e+05 3.04088e+04 -9.27159e+04 Temperature Pressure (bar) Constr. rmsd 2.97827e+02 -3.12218e+01 1.93501e-04 DD step 210934999 load imb.: force 20.1% Step Time Lambda 210935000 4218700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05040e+03 1.19211e+04 1.27473e+01 7.37001e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42856e+04 -1.49788e+04 -1.23460e+05 3.02925e+04 -9.31678e+04 Temperature Pressure (bar) Constr. rmsd 2.96688e+02 4.52492e+01 1.82617e-04 DD step 210939999 load imb.: force 20.7% Step Time Lambda 210940000 4218800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07424e+03 1.17859e+04 8.76878e+00 6.30272e+01 -8.95789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38717e+04 -1.49823e+04 -1.23501e+05 3.09402e+04 -9.25608e+04 Temperature Pressure (bar) Constr. rmsd 3.03032e+02 -3.58122e+01 2.00507e-04 DD step 210944999 load imb.: force 20.8% Step Time Lambda 210945000 4218900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91851e+03 1.17030e+04 1.62856e+01 4.24085e+01 -8.97236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38036e+04 -1.48413e+04 -1.23688e+05 3.08151e+04 -9.28732e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 -7.01743e+01 2.08218e-04 DD step 210949999 load imb.: force 20.3% Step Time Lambda 210950000 4219000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23284e+03 1.19393e+04 2.59302e+01 1.00780e+02 -8.95669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37022e+04 -1.50507e+04 -1.23021e+05 3.10303e+04 -9.19906e+04 Temperature Pressure (bar) Constr. rmsd 3.03915e+02 1.35536e+01 2.04569e-04 DD step 210954999 load imb.: force 21.6% Step Time Lambda 210955000 4219100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93994e+03 1.18624e+04 2.15030e+01 5.47763e+01 -8.92661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44203e+04 -1.49784e+04 -1.23786e+05 3.04252e+04 -9.33611e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 -1.09482e+01 1.84554e-04 DD step 210959999 load imb.: force 22.8% Step Time Lambda 210960000 4219200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07567e+03 1.18940e+04 7.91265e+00 5.13487e+01 -8.94234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39708e+04 -1.51076e+04 -1.23473e+05 3.07293e+04 -9.27435e+04 Temperature Pressure (bar) Constr. rmsd 3.00966e+02 6.75484e+00 1.96978e-04 DD step 210964999 load imb.: force 20.6% Step Time Lambda 210965000 4219300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97667e+03 1.16786e+04 1.04873e+01 5.49571e+01 -8.95231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32447e+04 -1.49397e+04 -1.22987e+05 3.08044e+04 -9.21823e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 -6.41163e+01 1.86566e-04 DD step 210969999 load imb.: force 20.9% Step Time Lambda 210970000 4219400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04047e+03 1.19088e+04 1.95023e+01 6.35987e+01 -8.95768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38480e+04 -1.50594e+04 -1.23452e+05 3.07946e+04 -9.26572e+04 Temperature Pressure (bar) Constr. rmsd 3.01606e+02 3.85994e+01 1.97212e-04 DD step 210974999 load imb.: force 19.5% Step Time Lambda 210975000 4219500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10063e+03 1.21218e+04 1.77264e+01 4.71616e+01 -8.88923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42100e+04 -1.52067e+04 -1.23022e+05 3.10124e+04 -9.20092e+04 Temperature Pressure (bar) Constr. rmsd 3.03739e+02 -4.78695e+01 1.92946e-04 DD step 210979999 load imb.: force 23.2% Step Time Lambda 210980000 4219600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88965e+03 1.17360e+04 1.46250e+01 8.40196e+01 -8.91709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37639e+04 -1.49673e+04 -1.23178e+05 3.04307e+04 -9.27471e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 -7.81985e+01 1.83901e-04 DD step 210984999 load imb.: force 22.1% Step Time Lambda 210985000 4219700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12159e+03 1.17978e+04 2.66502e+01 6.90028e+01 -8.95661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31057e+04 -1.49796e+04 -1.22636e+05 3.04454e+04 -9.21910e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 -5.93383e+01 1.91789e-04 DD step 210989999 load imb.: force 22.7% Step Time Lambda 210990000 4219800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94735e+03 1.18757e+04 2.97703e+01 7.09148e+01 -8.89952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39352e+04 -1.50042e+04 -1.23011e+05 3.05460e+04 -9.24649e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 1.24194e+01 1.97121e-04 DD step 210994999 load imb.: force 22.8% Step Time Lambda 210995000 4219900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19448e+03 1.19708e+04 1.30812e+01 5.38161e+01 -8.92643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38166e+04 -1.51857e+04 -1.23034e+05 3.08008e+04 -9.22337e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 -5.65993e+01 1.93929e-04 DD step 210999999 load imb.: force 23.2% Step Time Lambda 211000000 4220000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06167e+03 1.21696e+04 1.46426e+01 8.34362e+01 -8.91857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44249e+04 -1.51573e+04 -1.23438e+05 3.09727e+04 -9.24657e+04 Temperature Pressure (bar) Constr. rmsd 3.03350e+02 4.35583e+01 2.00826e-04 DD step 211004999 load imb.: force 21.0% Step Time Lambda 211005000 4220100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08011e+03 1.17284e+04 1.38403e+01 6.42219e+01 -8.89747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38833e+04 -1.50084e+04 -1.22980e+05 3.07169e+04 -9.22630e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 5.46459e+01 2.09385e-04 DD step 211009999 load imb.: force 21.0% Step Time Lambda 211010000 4220200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99653e+03 1.19549e+04 2.75695e+01 8.87544e+01 -8.94144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34250e+04 -1.50490e+04 -1.22821e+05 3.07756e+04 -9.20450e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 3.00239e+01 1.97833e-04 DD step 211014999 load imb.: force 22.8% Step Time Lambda 211015000 4220300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87913e+03 1.18116e+04 2.28765e+01 5.64354e+01 -8.92675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38456e+04 -1.49435e+04 -1.23287e+05 3.05109e+04 -9.27757e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 7.14105e+00 1.93364e-04 DD step 211019999 load imb.: force 21.6% Step Time Lambda 211020000 4220400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06709e+03 1.21014e+04 3.37587e+01 6.65488e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42311e+04 -1.51085e+04 -1.23277e+05 3.06290e+04 -9.26480e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 1.55607e+01 1.99050e-04 DD step 211024999 load imb.: force 19.0% Step Time Lambda 211025000 4220500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92631e+03 1.17284e+04 1.21547e+01 4.13022e+01 -8.94600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35403e+04 -1.50165e+04 -1.23309e+05 3.09133e+04 -9.23953e+04 Temperature Pressure (bar) Constr. rmsd 3.02769e+02 -2.96740e+01 2.03374e-04 DD step 211029999 load imb.: force 21.0% Step Time Lambda 211030000 4220600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96674e+03 1.18267e+04 1.73459e+01 4.84691e+01 -8.94142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37985e+04 -1.49041e+04 -1.23258e+05 3.05378e+04 -9.27198e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 1.52471e+01 1.89385e-04 DD step 211034999 load imb.: force 18.5% Step Time Lambda 211035000 4220700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79738e+03 1.18570e+04 2.38110e+01 9.38373e+01 -8.91459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35053e+04 -1.49407e+04 -1.22820e+05 3.05118e+04 -9.23080e+04 Temperature Pressure (bar) Constr. rmsd 2.98835e+02 2.81835e+01 1.85392e-04 DD step 211039999 load imb.: force 23.6% Step Time Lambda 211040000 4220800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33248e+03 1.21431e+04 2.70960e+01 5.88956e+01 -8.91686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43104e+04 -1.53350e+04 -1.23253e+05 3.06510e+04 -9.26016e+04 Temperature Pressure (bar) Constr. rmsd 3.00199e+02 3.77779e+00 1.88705e-04 DD step 211044999 load imb.: force 22.9% Step Time Lambda 211045000 4220900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03585e+03 1.21303e+04 1.66232e+01 6.11081e+01 -8.92599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37255e+04 -1.51126e+04 -1.22854e+05 3.07363e+04 -9.21178e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 -5.56431e+01 2.01312e-04 DD step 211049999 load imb.: force 23.8% Step Time Lambda 211050000 4221000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11187e+03 1.18144e+04 1.59494e+01 7.06318e+01 -8.91951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39923e+04 -1.50188e+04 -1.23193e+05 3.08692e+04 -9.23242e+04 Temperature Pressure (bar) Constr. rmsd 3.02336e+02 1.23698e+00 1.98623e-04 DD step 211054999 load imb.: force 22.5% Step Time Lambda 211055000 4221100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12924e+03 1.20118e+04 1.56825e+01 5.27727e+01 -8.92831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46023e+04 -1.51920e+04 -1.23868e+05 3.07483e+04 -9.31196e+04 Temperature Pressure (bar) Constr. rmsd 3.01152e+02 -6.94968e+01 1.88639e-04 DD step 211059999 load imb.: force 19.7% Step Time Lambda 211060000 4221200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99097e+03 1.19710e+04 8.05531e+00 7.20002e+01 -8.91698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40447e+04 -1.49849e+04 -1.23157e+05 3.07614e+04 -9.23960e+04 Temperature Pressure (bar) Constr. rmsd 3.01280e+02 -4.77465e+01 2.02980e-04 DD step 211064999 load imb.: force 25.3% Step Time Lambda 211065000 4221300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09476e+03 1.19759e+04 2.30359e+01 6.32985e+01 -8.93099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38172e+04 -1.51187e+04 -1.23089e+05 3.03752e+04 -9.27136e+04 Temperature Pressure (bar) Constr. rmsd 2.97498e+02 2.57630e+01 1.95024e-04 DD step 211069999 load imb.: force 22.5% Step Time Lambda 211070000 4221400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89880e+03 1.17456e+04 1.64331e+01 7.67319e+01 -8.89291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34293e+04 -1.49014e+04 -1.22522e+05 3.02721e+04 -9.22502e+04 Temperature Pressure (bar) Constr. rmsd 2.96488e+02 5.65358e+01 2.01141e-04 DD step 211074999 load imb.: force 23.5% Step Time Lambda 211075000 4221500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08894e+03 1.20720e+04 2.83315e+01 4.67631e+01 -8.93059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.50792e+04 -1.23581e+05 3.13034e+04 -9.22775e+04 Temperature Pressure (bar) Constr. rmsd 3.06589e+02 7.09799e+01 2.12083e-04 DD step 211079999 load imb.: force 22.5% Step Time Lambda 211080000 4221600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90673e+03 1.20179e+04 8.51176e+00 6.03195e+01 -8.95446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39192e+04 -1.51148e+04 -1.23585e+05 3.08276e+04 -9.27575e+04 Temperature Pressure (bar) Constr. rmsd 3.01928e+02 -3.23465e+01 1.95017e-04 DD step 211084999 load imb.: force 18.4% Step Time Lambda 211085000 4221700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20026e+03 1.18624e+04 2.25185e+01 3.95175e+01 -8.94656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36480e+04 -1.50103e+04 -1.22999e+05 3.06778e+04 -9.23214e+04 Temperature Pressure (bar) Constr. rmsd 3.00462e+02 -3.22293e+01 1.95609e-04 DD step 211089999 load imb.: force 22.9% Step Time Lambda 211090000 4221800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97033e+03 1.18455e+04 2.12457e+01 6.99029e+01 -8.90915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33312e+04 -1.49613e+04 -1.22477e+05 3.09822e+04 -9.14948e+04 Temperature Pressure (bar) Constr. rmsd 3.03443e+02 -2.14532e+01 1.99370e-04 DD step 211094999 load imb.: force 23.0% Step Time Lambda 211095000 4221900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94294e+03 1.18427e+04 1.23893e+01 4.45722e+01 -8.93384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43777e+04 -1.50570e+04 -1.23931e+05 3.00239e+04 -9.39067e+04 Temperature Pressure (bar) Constr. rmsd 2.94057e+02 -5.49502e+01 1.94075e-04 DD step 211099999 load imb.: force 23.7% Step Time Lambda 211100000 4222000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20693e+03 1.17124e+04 2.31578e+01 7.55201e+01 -8.92374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41998e+04 -1.50590e+04 -1.23478e+05 3.11259e+04 -9.23523e+04 Temperature Pressure (bar) Constr. rmsd 3.04850e+02 4.28624e+01 1.94593e-04 DD step 211104999 load imb.: force 20.6% Step Time Lambda 211105000 4222100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06255e+03 1.17222e+04 1.29786e+01 6.23051e+01 -8.89893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37185e+04 -1.49877e+04 -1.22835e+05 3.07949e+04 -9.20404e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 3.30177e+01 1.84379e-04 DD step 211109999 load imb.: force 22.1% Step Time Lambda 211110000 4222200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10428e+03 1.19633e+04 2.02260e+01 5.74230e+01 -8.98356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36265e+04 -1.50772e+04 -1.23394e+05 3.09789e+04 -9.24152e+04 Temperature Pressure (bar) Constr. rmsd 3.03411e+02 6.42555e+00 2.07190e-04 DD step 211114999 load imb.: force 22.3% Step Time Lambda 211115000 4222300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07857e+03 1.18222e+04 2.49869e+01 5.83002e+01 -8.94732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42277e+04 -1.48360e+04 -1.23553e+05 3.08214e+04 -9.27314e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 2.06206e+01 1.91659e-04 DD step 211119999 load imb.: force 21.7% Step Time Lambda 211120000 4222400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15888e+03 1.18666e+04 1.83294e+01 5.22228e+01 -8.92802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36600e+04 -1.50727e+04 -1.22917e+05 3.07629e+04 -9.21539e+04 Temperature Pressure (bar) Constr. rmsd 3.01296e+02 6.00132e+01 1.92886e-04 DD step 211124999 load imb.: force 22.8% Step Time Lambda 211125000 4222500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83905e+03 1.18369e+04 1.87207e+01 4.85747e+01 -8.91282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39948e+04 -1.48798e+04 -1.23260e+05 3.04068e+04 -9.28528e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 1.11645e+01 1.85643e-04 DD step 211129999 load imb.: force 20.6% Step Time Lambda 211130000 4222600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99042e+03 1.17573e+04 1.15750e+01 6.97189e+01 -8.90419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36659e+04 -1.49542e+04 -1.22833e+05 3.10379e+04 -9.17951e+04 Temperature Pressure (bar) Constr. rmsd 3.03989e+02 1.57362e+01 1.99423e-04 DD step 211134999 load imb.: force 23.1% Step Time Lambda 211135000 4222700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86634e+03 1.16886e+04 2.56566e+01 9.11568e+01 -8.92359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36920e+04 -1.48690e+04 -1.23125e+05 3.09024e+04 -9.22228e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 -4.85782e+01 1.84317e-04 DD step 211139999 load imb.: force 22.9% Step Time Lambda 211140000 4222800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95716e+03 1.18391e+04 9.42931e+00 4.69565e+01 -8.96218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43620e+04 -1.49940e+04 -1.24125e+05 3.07605e+04 -9.33647e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 -4.02386e+01 2.09587e-04 DD step 211144999 load imb.: force 23.4% Step Time Lambda 211145000 4222900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99941e+03 1.20760e+04 1.55375e+01 5.30249e+01 -8.97207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39860e+04 -1.49935e+04 -1.23556e+05 3.05315e+04 -9.30247e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 -6.47675e+01 1.90311e-04 DD step 211149999 load imb.: force 26.7% Step Time Lambda 211150000 4223000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95115e+03 1.20089e+04 1.33466e+01 5.53970e+01 -8.93982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39064e+04 -1.51490e+04 -1.23425e+05 3.06093e+04 -9.28155e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 -1.06493e+01 1.87298e-04 DD step 211154999 load imb.: force 25.2% Step Time Lambda 211155000 4223100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06256e+03 1.19199e+04 1.52917e+01 6.13314e+01 -8.95548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34081e+04 -1.49831e+04 -1.22887e+05 3.06801e+04 -9.22066e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 -1.03113e+01 1.93269e-04 DD step 211159999 load imb.: force 21.4% Step Time Lambda 211160000 4223200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01874e+03 1.17848e+04 1.36068e+01 9.89406e+01 -8.96219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35220e+04 -1.49351e+04 -1.23163e+05 3.00649e+04 -9.30979e+04 Temperature Pressure (bar) Constr. rmsd 2.94459e+02 7.93502e+01 1.81456e-04 DD step 211164999 load imb.: force 20.7% Step Time Lambda 211165000 4223300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05011e+03 1.19333e+04 2.75132e+01 6.75504e+01 -8.96920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37040e+04 -1.49869e+04 -1.23304e+05 3.06838e+04 -9.26205e+04 Temperature Pressure (bar) Constr. rmsd 3.00521e+02 6.81682e+00 1.88977e-04 DD step 211169999 load imb.: force 21.5% Step Time Lambda 211170000 4223400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16788e+03 1.19233e+04 1.27708e+01 4.08255e+01 -8.92852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40360e+04 -1.50748e+04 -1.23251e+05 3.05653e+04 -9.26860e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 -9.72288e+00 2.02091e-04 DD step 211174999 load imb.: force 21.5% Step Time Lambda 211175000 4223500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19873e+03 1.17223e+04 2.05241e+01 6.04220e+01 -8.95818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38446e+04 -1.49507e+04 -1.23375e+05 3.06860e+04 -9.26891e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 6.67928e+01 2.09498e-04 DD step 211179999 load imb.: force 20.7% Step Time Lambda 211180000 4223600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16964e+03 1.23242e+04 3.02723e+01 6.86131e+01 -8.94474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51562e+04 -1.52477e+04 -1.24259e+05 3.07544e+04 -9.35043e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 1.04175e+02 2.07277e-04 DD step 211184999 load imb.: force 23.4% Step Time Lambda 211185000 4223700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13764e+03 1.20980e+04 1.74767e+01 4.55961e+01 -8.96632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45504e+04 -1.52060e+04 -1.24121e+05 3.06139e+04 -9.35070e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 9.30151e+01 1.93680e-04 DD step 211189999 load imb.: force 21.2% Step Time Lambda 211190000 4223800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95134e+03 1.19184e+04 1.60380e+01 4.56087e+01 -8.92758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35187e+04 -1.49815e+04 -1.22845e+05 3.06789e+04 -9.21657e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 -1.10467e+02 1.88145e-04 DD step 211194999 load imb.: force 24.2% Step Time Lambda 211195000 4223900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88194e+03 1.19148e+04 2.02023e+01 7.71056e+01 -8.90208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40920e+04 -1.49780e+04 -1.23197e+05 3.07572e+04 -9.24396e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 1.14077e+02 2.01551e-04 DD step 211199999 load imb.: force 20.0% Step Time Lambda 211200000 4224000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04264e+03 1.19701e+04 1.85353e+01 6.52526e+01 -8.95973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48736e+04 -1.50801e+04 -1.24454e+05 3.07024e+04 -9.37520e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 1.72175e+01 2.06131e-04 DD step 211204999 load imb.: force 20.3% Step Time Lambda 211205000 4224100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95592e+03 1.18873e+04 1.82353e+01 7.32847e+01 -8.90772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34168e+04 -1.48820e+04 -1.22441e+05 3.05729e+04 -9.18683e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 -6.26818e+00 1.98226e-04 DD step 211209999 load imb.: force 23.1% Step Time Lambda 211210000 4224200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.19222e+04 2.57000e+01 7.01890e+01 -8.93153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40811e+04 -1.51321e+04 -1.23514e+05 3.11728e+04 -9.23412e+04 Temperature Pressure (bar) Constr. rmsd 3.05310e+02 2.70267e+01 2.06588e-04 DD step 211214999 load imb.: force 21.4% Step Time Lambda 211215000 4224300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03850e+03 1.15635e+04 2.30259e+01 5.04690e+01 -8.96753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34696e+04 -1.49388e+04 -1.23408e+05 3.05691e+04 -9.28391e+04 Temperature Pressure (bar) Constr. rmsd 2.99397e+02 -8.75528e+01 1.94529e-04 DD step 211219999 load imb.: force 20.7% Step Time Lambda 211220000 4224400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98434e+03 1.17635e+04 1.36153e+01 6.96709e+01 -8.90063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37570e+04 -1.49694e+04 -1.22902e+05 3.08589e+04 -9.20427e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 2.25614e+01 1.90598e-04 DD step 211224999 load imb.: force 21.6% Step Time Lambda 211225000 4224500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87821e+03 1.21033e+04 2.37270e+01 5.47765e+01 -8.90174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.50043e+04 -1.22904e+05 3.07354e+04 -9.21688e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 2.67561e+01 1.91857e-04 DD step 211229999 load imb.: force 19.8% Step Time Lambda 211230000 4224600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17513e+03 1.17315e+04 1.50250e+01 8.02886e+01 -8.91896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31858e+04 -1.48523e+04 -1.22226e+05 3.08439e+04 -9.13818e+04 Temperature Pressure (bar) Constr. rmsd 3.02089e+02 3.74330e+01 1.93985e-04 DD step 211234999 load imb.: force 19.2% Step Time Lambda 211235000 4224700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00146e+03 1.20075e+04 1.31349e+01 6.60821e+01 -8.93446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36353e+04 -1.49985e+04 -1.22890e+05 3.07608e+04 -9.21294e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 -6.65726e+01 1.90430e-04 DD step 211239999 load imb.: force 22.8% Step Time Lambda 211240000 4224800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04221e+03 1.19708e+04 1.58871e+01 8.55724e+01 -8.96569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42079e+04 -1.50652e+04 -1.23816e+05 3.07266e+04 -9.30889e+04 Temperature Pressure (bar) Constr. rmsd 3.00940e+02 -4.88490e+01 1.81637e-04 DD step 211244999 load imb.: force 19.4% Step Time Lambda 211245000 4224900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96130e+03 1.19390e+04 1.97578e+01 7.15941e+01 -8.91704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43244e+04 -1.50247e+04 -1.23528e+05 3.03725e+04 -9.31554e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 1.45053e+02 1.98735e-04 DD step 211249999 load imb.: force 24.0% Step Time Lambda 211250000 4225000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12651e+03 1.17555e+04 1.46234e+01 7.98581e+01 -8.99141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33212e+04 -1.50236e+04 -1.23282e+05 3.06011e+04 -9.26814e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -1.70747e+01 1.89437e-04 DD step 211254999 load imb.: force 22.7% Step Time Lambda 211255000 4225100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08942e+03 1.19876e+04 1.93995e+01 5.51536e+01 -8.95355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43599e+04 -1.51191e+04 -1.23863e+05 3.06241e+04 -9.32388e+04 Temperature Pressure (bar) Constr. rmsd 2.99936e+02 1.99149e+01 1.80286e-04 DD step 211259999 load imb.: force 21.4% Step Time Lambda 211260000 4225200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01600e+03 1.20454e+04 9.85520e+00 4.82607e+01 -8.90633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35926e+04 -1.50845e+04 -1.22621e+05 3.04225e+04 -9.21984e+04 Temperature Pressure (bar) Constr. rmsd 2.97962e+02 1.43008e+01 1.98117e-04 DD step 211264999 load imb.: force 23.4% Step Time Lambda 211265000 4225300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85067e+03 1.17010e+04 1.57836e+01 6.52115e+01 -8.96989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33115e+04 -1.48139e+04 -1.23192e+05 3.08775e+04 -9.23142e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 1.52968e+01 1.96472e-04 DD step 211269999 load imb.: force 21.2% Step Time Lambda 211270000 4225400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97690e+03 1.18631e+04 2.78135e+01 4.78291e+01 -8.91189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32742e+04 -1.49400e+04 -1.22418e+05 3.08070e+04 -9.16105e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 4.38679e+01 1.92355e-04 DD step 211274999 load imb.: force 20.8% Step Time Lambda 211275000 4225500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18749e+03 1.17265e+04 1.31032e+01 7.40311e+01 -8.89670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40301e+04 -1.49932e+04 -1.22989e+05 3.06775e+04 -9.23117e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 -3.92169e+01 2.03132e-04 DD step 211279999 load imb.: force 24.6% Step Time Lambda 211280000 4225600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07932e+03 1.17489e+04 2.63176e+01 4.45340e+01 -8.98888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40302e+04 -1.49890e+04 -1.24009e+05 3.06512e+04 -9.33577e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 3.03521e+01 2.05991e-04 DD step 211284999 load imb.: force 21.9% Step Time Lambda 211285000 4225700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07279e+03 1.21770e+04 2.24481e+01 5.79944e+01 -8.94801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38045e+04 -1.51140e+04 -1.23068e+05 3.05259e+04 -9.25424e+04 Temperature Pressure (bar) Constr. rmsd 2.98974e+02 -6.62074e+01 1.98339e-04 DD step 211289999 load imb.: force 24.0% Step Time Lambda 211290000 4225800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79342e+03 1.16299e+04 1.73679e+01 5.88435e+01 -8.94660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32668e+04 -1.49048e+04 -1.23138e+05 3.06250e+04 -9.25131e+04 Temperature Pressure (bar) Constr. rmsd 2.99944e+02 -6.45673e+01 1.96384e-04 DD step 211294999 load imb.: force 23.1% Step Time Lambda 211295000 4225900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12183e+03 1.17370e+04 1.42306e+01 4.02765e+01 -8.95185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40109e+04 -1.49394e+04 -1.23555e+05 3.07838e+04 -9.27716e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 8.49345e+01 1.92020e-04 DD step 211299999 load imb.: force 21.3% Step Time Lambda 211300000 4226000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02942e+03 1.17881e+04 1.85430e+01 5.21615e+01 -8.97276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37575e+04 -1.49269e+04 -1.23524e+05 3.04761e+04 -9.30478e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 7.25404e+01 1.99614e-04 DD step 211304999 load imb.: force 23.4% Step Time Lambda 211305000 4226100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99727e+03 1.18673e+04 1.09867e+01 6.94513e+01 -8.93448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33484e+04 -1.49903e+04 -1.22738e+05 3.04547e+04 -9.22838e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 4.37817e+01 1.95868e-04 DD step 211309999 load imb.: force 21.1% Step Time Lambda 211310000 4226200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10110e+03 1.18260e+04 1.66765e+01 4.98049e+01 -8.96079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39642e+04 -1.49529e+04 -1.23531e+05 3.07049e+04 -9.28265e+04 Temperature Pressure (bar) Constr. rmsd 3.00727e+02 8.79799e+01 1.91393e-04 Writing checkpoint, step 211311790 at Wed Apr 8 13:37:38 2015 DD step 211314999 load imb.: force 23.4% Step Time Lambda 211315000 4226300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97805e+03 1.19422e+04 1.79815e+01 4.26743e+01 -8.94198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38802e+04 -1.49563e+04 -1.23275e+05 3.09224e+04 -9.23529e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 -4.34906e+01 2.06705e-04 DD step 211319999 load imb.: force 19.3% Step Time Lambda 211320000 4226400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29689e+03 1.19546e+04 2.25496e+01 7.35918e+01 -8.90737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39317e+04 -1.51744e+04 -1.22832e+05 3.08505e+04 -9.19817e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 4.82887e+01 1.99341e-04 DD step 211324999 load imb.: force 19.0% Step Time Lambda 211325000 4226500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17673e+03 1.20502e+04 6.48144e+00 4.44074e+01 -8.90048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39659e+04 -1.51586e+04 -1.22852e+05 3.03712e+04 -9.24804e+04 Temperature Pressure (bar) Constr. rmsd 2.97459e+02 -1.24232e+00 1.98989e-04 DD step 211329999 load imb.: force 23.9% Step Time Lambda 211330000 4226600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14787e+03 1.19250e+04 8.54266e+00 6.85166e+01 -8.94224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38403e+04 -1.49889e+04 -1.23102e+05 3.02565e+04 -9.28451e+04 Temperature Pressure (bar) Constr. rmsd 2.96336e+02 1.38713e+02 1.90169e-04 DD step 211334999 load imb.: force 22.8% Step Time Lambda 211335000 4226700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95428e+03 1.19296e+04 1.49456e+01 6.16144e+01 -8.93772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38315e+04 -1.50227e+04 -1.23271e+05 3.06608e+04 -9.26101e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 4.04529e+01 1.99251e-04 DD step 211339999 load imb.: force 23.8% Step Time Lambda 211340000 4226800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24274e+03 1.18232e+04 1.47191e+01 5.53363e+01 -8.94876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40239e+04 -1.51616e+04 -1.23537e+05 3.06328e+04 -9.29045e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 3.01675e+01 2.01243e-04 DD step 211344999 load imb.: force 21.5% Step Time Lambda 211345000 4226900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94157e+03 1.18606e+04 2.14811e+01 6.64938e+01 -8.91937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40502e+04 -1.50885e+04 -1.23442e+05 3.05391e+04 -9.29031e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 3.86779e+01 1.97659e-04 DD step 211349999 load imb.: force 22.1% Step Time Lambda 211350000 4227000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93399e+03 1.16948e+04 1.52681e+01 5.55445e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32130e+04 -1.49211e+04 -1.22647e+05 3.09283e+04 -9.17182e+04 Temperature Pressure (bar) Constr. rmsd 3.02915e+02 4.09617e+01 1.81718e-04 DD step 211354999 load imb.: force 20.1% Step Time Lambda 211355000 4227100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98979e+03 1.20517e+04 1.61842e+01 7.74978e+01 -8.99448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37552e+04 -1.50637e+04 -1.23629e+05 3.09282e+04 -9.27003e+04 Temperature Pressure (bar) Constr. rmsd 3.02914e+02 -5.15090e+01 1.84611e-04 DD step 211359999 load imb.: force 21.0% Step Time Lambda 211360000 4227200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93352e+03 1.20236e+04 2.45753e+01 5.43360e+01 -8.90343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43326e+04 -1.50937e+04 -1.23425e+05 3.10847e+04 -9.23399e+04 Temperature Pressure (bar) Constr. rmsd 3.04447e+02 4.68956e+01 2.06801e-04 DD step 211364999 load imb.: force 21.8% Step Time Lambda 211365000 4227300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95787e+03 1.18969e+04 1.08282e+01 5.68948e+01 -8.91437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45733e+04 -1.51653e+04 -1.23960e+05 3.03690e+04 -9.35909e+04 Temperature Pressure (bar) Constr. rmsd 2.97438e+02 -1.45725e+01 1.85954e-04 DD step 211369999 load imb.: force 22.6% Step Time Lambda 211370000 4227400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18321e+03 1.19525e+04 1.69841e+01 5.72701e+01 -8.91043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45330e+04 -1.50997e+04 -1.23527e+05 3.06579e+04 -9.28691e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 -3.14923e+01 2.01670e-04 DD step 211374999 load imb.: force 21.6% Step Time Lambda 211375000 4227500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02768e+03 1.19803e+04 1.88794e+01 8.10517e+01 -8.96983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35843e+04 -1.51099e+04 -1.23285e+05 3.06127e+04 -9.26719e+04 Temperature Pressure (bar) Constr. rmsd 2.99825e+02 -5.74520e+01 1.89847e-04 DD step 211379999 load imb.: force 23.6% Step Time Lambda 211380000 4227600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86028e+03 1.19977e+04 1.51203e+01 5.95219e+01 -8.95049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41417e+04 -1.50076e+04 -1.23722e+05 2.99596e+04 -9.37620e+04 Temperature Pressure (bar) Constr. rmsd 2.93427e+02 -4.11256e+01 1.87969e-04 DD step 211384999 load imb.: force 22.6% Step Time Lambda 211385000 4227700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00321e+03 1.19729e+04 1.43531e+01 6.60027e+01 -8.92654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35897e+04 -1.51574e+04 -1.22956e+05 3.09934e+04 -9.19625e+04 Temperature Pressure (bar) Constr. rmsd 3.03553e+02 -5.49863e+01 1.98946e-04 DD step 211389999 load imb.: force 20.5% Step Time Lambda 211390000 4227800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01243e+03 1.20525e+04 1.60531e+01 5.59225e+01 -8.86760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40590e+04 -1.50422e+04 -1.22640e+05 3.06617e+04 -9.19786e+04 Temperature Pressure (bar) Constr. rmsd 3.00304e+02 2.37926e+00 2.06572e-04 DD step 211394999 load imb.: force 24.5% Step Time Lambda 211395000 4227900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11741e+03 1.19045e+04 3.54812e+01 5.95953e+01 -8.92057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33954e+04 -1.50917e+04 -1.22576e+05 3.09858e+04 -9.15900e+04 Temperature Pressure (bar) Constr. rmsd 3.03479e+02 7.73969e+01 1.99984e-04 DD step 211399999 load imb.: force 23.4% Step Time Lambda 211400000 4228000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06661e+03 1.19644e+04 5.78165e+00 6.61102e+01 -8.91084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42023e+04 -1.50491e+04 -1.23257e+05 3.04009e+04 -9.28560e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 9.31485e+00 1.93475e-04 DD step 211404999 load imb.: force 22.2% Step Time Lambda 211405000 4228100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06835e+03 1.20303e+04 1.51601e+01 4.95892e+01 -8.95727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36933e+04 -1.50469e+04 -1.23149e+05 3.10714e+04 -9.20780e+04 Temperature Pressure (bar) Constr. rmsd 3.04317e+02 -9.30106e+01 2.03143e-04 DD step 211409999 load imb.: force 22.0% Step Time Lambda 211410000 4228200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01775e+03 1.18172e+04 2.98541e+01 5.69755e+01 -8.88582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34126e+04 -1.48904e+04 -1.22239e+05 3.03698e+04 -9.18697e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 -6.81197e+01 2.08973e-04 DD step 211414999 load imb.: force 21.2% Step Time Lambda 211415000 4228300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92797e+03 1.19091e+04 2.86145e+01 6.14466e+01 -8.92507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34877e+04 -1.49724e+04 -1.22784e+05 3.05606e+04 -9.22231e+04 Temperature Pressure (bar) Constr. rmsd 2.99314e+02 -1.59991e+01 1.90264e-04 DD step 211419999 load imb.: force 22.8% Step Time Lambda 211420000 4228400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13689e+03 1.18913e+04 2.47505e+01 9.09990e+01 -8.96982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37927e+04 -1.49639e+04 -1.23311e+05 3.06423e+04 -9.26685e+04 Temperature Pressure (bar) Constr. rmsd 3.00114e+02 -2.99606e+01 2.00508e-04 DD step 211424999 load imb.: force 20.6% Step Time Lambda 211425000 4228500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08104e+03 1.21112e+04 1.28715e+01 6.65670e+01 -8.93130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40030e+04 -1.49852e+04 -1.23030e+05 3.08717e+04 -9.21579e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 3.82525e+01 1.93578e-04 DD step 211429999 load imb.: force 21.2% Step Time Lambda 211430000 4228600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03358e+03 1.16979e+04 1.71790e+01 5.53785e+01 -8.91359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37593e+04 -1.49398e+04 -1.23031e+05 3.05523e+04 -9.24786e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 5.79234e+00 2.02657e-04 DD step 211434999 load imb.: force 23.7% Step Time Lambda 211435000 4228700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04130e+03 1.19619e+04 7.11332e+00 6.53693e+01 -8.96658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36677e+04 -1.49838e+04 -1.23242e+05 3.07117e+04 -9.25299e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 3.25195e+01 1.93633e-04 DD step 211439999 load imb.: force 23.0% Step Time Lambda 211440000 4228800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04608e+03 1.18130e+04 1.53373e+01 3.39097e+01 -8.91838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33589e+04 -1.49763e+04 -1.22611e+05 3.07033e+04 -9.19073e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 3.97335e+01 2.04058e-04 DD step 211444999 load imb.: force 22.7% Step Time Lambda 211445000 4228900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01712e+03 1.17897e+04 3.19241e+01 3.51667e+01 -8.92379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31000e+04 -1.50057e+04 -1.22470e+05 3.06614e+04 -9.18083e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -6.48053e+01 2.04550e-04 DD step 211449999 load imb.: force 21.6% Step Time Lambda 211450000 4229000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03020e+03 1.19866e+04 1.27924e+01 4.74450e+01 -8.97283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39527e+04 -1.49567e+04 -1.23561e+05 3.05369e+04 -9.30237e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 -2.99989e+01 1.87644e-04 DD step 211454999 load imb.: force 25.6% Step Time Lambda 211455000 4229100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16729e+03 1.18418e+04 2.17454e+01 6.35250e+01 -8.88792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38906e+04 -1.50479e+04 -1.22723e+05 3.07749e+04 -9.19484e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 4.73881e+01 1.82184e-04 DD step 211459999 load imb.: force 22.7% Step Time Lambda 211460000 4229200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01491e+03 1.19138e+04 1.29635e+01 5.62254e+01 -8.91825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41911e+04 -1.51635e+04 -1.23539e+05 3.03706e+04 -9.31687e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 -7.22454e+01 2.03745e-04 DD step 211464999 load imb.: force 22.7% Step Time Lambda 211465000 4229300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05828e+03 1.20719e+04 2.23596e+01 4.58191e+01 -8.91430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47900e+04 -1.51208e+04 -1.23855e+05 3.05603e+04 -9.32951e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 3.66040e+01 1.98454e-04 DD step 211469999 load imb.: force 26.9% Step Time Lambda 211470000 4229400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10463e+03 1.19042e+04 1.39430e+01 4.74313e+01 -8.96697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39123e+04 -1.51414e+04 -1.23653e+05 3.09771e+04 -9.26761e+04 Temperature Pressure (bar) Constr. rmsd 3.03393e+02 -5.88036e+00 1.95956e-04 DD step 211474999 load imb.: force 26.5% Step Time Lambda 211475000 4229500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20088e+03 1.17862e+04 2.79877e+01 5.92235e+01 -8.96899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45161e+04 -1.50339e+04 -1.24166e+05 3.05498e+04 -9.36157e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 1.12908e+02 1.96780e-04 DD step 211479999 load imb.: force 20.7% Step Time Lambda 211480000 4229600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16619e+03 1.16908e+04 1.06503e+01 8.39906e+01 -8.96528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34457e+04 -1.47819e+04 -1.22929e+05 3.10392e+04 -9.18896e+04 Temperature Pressure (bar) Constr. rmsd 3.04001e+02 4.95102e+01 2.10777e-04 DD step 211484999 load imb.: force 22.6% Step Time Lambda 211485000 4229700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90331e+03 1.19194e+04 6.71023e+00 8.08236e+01 -8.94588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41815e+04 -1.49216e+04 -1.23652e+05 3.06379e+04 -9.30138e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 1.36283e+02 1.89866e-04 DD step 211489999 load imb.: force 26.3% Step Time Lambda 211490000 4229800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96767e+03 1.18177e+04 6.26567e+00 7.78436e+01 -8.86747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39632e+04 -1.49272e+04 -1.22696e+05 3.08503e+04 -9.18453e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 -1.95654e+01 2.09510e-04 DD step 211494999 load imb.: force 21.2% Step Time Lambda 211495000 4229900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95492e+03 1.18950e+04 1.29572e+01 8.87103e+01 -8.92056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39063e+04 -1.50547e+04 -1.23215e+05 3.03158e+04 -9.28992e+04 Temperature Pressure (bar) Constr. rmsd 2.96916e+02 -7.16283e+01 1.81011e-04 DD step 211499999 load imb.: force 23.2% Step Time Lambda 211500000 4230000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39854e+03 1.21518e+04 2.90962e+01 5.13794e+01 -8.89517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40703e+04 -1.51759e+04 -1.22567e+05 3.12538e+04 -9.13133e+04 Temperature Pressure (bar) Constr. rmsd 3.06103e+02 -5.46715e+01 2.01652e-04 DD step 211504999 load imb.: force 23.9% Step Time Lambda 211505000 4230100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15452e+03 1.20901e+04 2.70137e+01 6.25013e+01 -8.89108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.51816e+04 -1.23460e+05 3.03921e+04 -9.30679e+04 Temperature Pressure (bar) Constr. rmsd 2.97664e+02 1.08661e+02 1.92522e-04 DD step 211509999 load imb.: force 19.2% Step Time Lambda 211510000 4230200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14301e+03 1.18758e+04 2.67829e+01 7.21719e+01 -8.94784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37450e+04 -1.50333e+04 -1.23139e+05 3.05931e+04 -9.25458e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 4.36136e+01 1.88368e-04 DD step 211514999 load imb.: force 22.3% Step Time Lambda 211515000 4230300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89686e+03 1.17974e+04 2.04328e+01 6.32111e+01 -8.94016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40160e+04 -1.49531e+04 -1.23593e+05 3.07428e+04 -9.28500e+04 Temperature Pressure (bar) Constr. rmsd 3.01098e+02 3.90297e+01 2.00819e-04 DD step 211519999 load imb.: force 19.9% Step Time Lambda 211520000 4230400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13546e+03 1.17755e+04 2.19912e+01 6.82919e+01 -8.95948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32640e+04 -1.49799e+04 -1.22837e+05 3.01246e+04 -9.27128e+04 Temperature Pressure (bar) Constr. rmsd 2.95043e+02 -1.65284e+01 1.86359e-04 DD step 211524999 load imb.: force 22.9% Step Time Lambda 211525000 4230500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94702e+03 1.19666e+04 1.91224e+01 6.64985e+01 -8.91899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42056e+04 -1.50813e+04 -1.23478e+05 3.13691e+04 -9.21085e+04 Temperature Pressure (bar) Constr. rmsd 3.07232e+02 8.72852e+01 2.07220e-04 DD step 211529999 load imb.: force 24.2% Step Time Lambda 211530000 4230600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13426e+03 1.20813e+04 1.14819e+01 7.68562e+01 -8.95630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41514e+04 -1.51366e+04 -1.23547e+05 3.04005e+04 -9.31466e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 -7.28500e+01 1.87116e-04 DD step 211534999 load imb.: force 23.9% Step Time Lambda 211535000 4230700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02577e+03 1.20039e+04 2.72467e+01 6.13051e+01 -8.95294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41309e+04 -1.49648e+04 -1.23507e+05 3.07262e+04 -9.27806e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 -5.44221e+01 1.95205e-04 DD step 211539999 load imb.: force 23.7% Step Time Lambda 211540000 4230800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08586e+03 1.20408e+04 2.70203e+01 6.99532e+01 -8.96011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43541e+04 -1.51559e+04 -1.23887e+05 3.05355e+04 -9.33519e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 2.41579e+01 2.00468e-04 DD step 211544999 load imb.: force 22.7% Step Time Lambda 211545000 4230900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25554e+03 1.19504e+04 2.33992e+01 5.77626e+01 -8.93295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39677e+04 -1.50842e+04 -1.23094e+05 3.05774e+04 -9.25170e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 -1.91558e+01 2.00869e-04 DD step 211549999 load imb.: force 24.0% Step Time Lambda 211550000 4231000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03453e+03 1.20365e+04 2.12585e+01 7.33535e+01 -8.95144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40841e+04 -1.51633e+04 -1.23596e+05 3.04116e+04 -9.31847e+04 Temperature Pressure (bar) Constr. rmsd 2.97854e+02 5.87447e-01 1.97556e-04 DD step 211554999 load imb.: force 20.2% Step Time Lambda 211555000 4231100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01863e+03 1.19066e+04 2.45609e+01 6.69211e+01 -8.93616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40677e+04 -1.50354e+04 -1.23448e+05 3.03671e+04 -9.30808e+04 Temperature Pressure (bar) Constr. rmsd 2.97418e+02 -2.45628e+01 1.93092e-04 DD step 211559999 load imb.: force 22.4% Step Time Lambda 211560000 4231200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24324e+03 1.16938e+04 1.56711e+01 4.35601e+01 -8.98937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33568e+04 -1.51141e+04 -1.23368e+05 3.02056e+04 -9.31627e+04 Temperature Pressure (bar) Constr. rmsd 2.95837e+02 -1.04943e+01 1.92296e-04 DD step 211564999 load imb.: force 22.8% Step Time Lambda 211565000 4231300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24242e+03 1.19579e+04 2.16201e+01 4.34899e+01 -8.95094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39548e+04 -1.51456e+04 -1.23344e+05 3.08880e+04 -9.24564e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 -1.50543e+01 2.00751e-04 DD step 211569999 load imb.: force 22.9% Step Time Lambda 211570000 4231400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12520e+03 1.18282e+04 1.46048e+01 4.33556e+01 -8.93118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42582e+04 -1.50802e+04 -1.23639e+05 3.04291e+04 -9.32097e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 2.90455e-01 1.89860e-04 DD step 211574999 load imb.: force 20.2% Step Time Lambda 211575000 4231500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06726e+03 1.17918e+04 1.13819e+01 4.50627e+01 -8.95238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37834e+04 -1.50918e+04 -1.23483e+05 3.09288e+04 -9.25546e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 -8.07252e+01 1.99254e-04 DD step 211579999 load imb.: force 21.3% Step Time Lambda 211580000 4231600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10068e+03 1.17661e+04 1.01902e+01 4.70513e+01 -8.95725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.49450e+04 -1.23619e+05 3.04328e+04 -9.31858e+04 Temperature Pressure (bar) Constr. rmsd 2.98062e+02 8.78916e+01 1.97640e-04 DD step 211584999 load imb.: force 22.3% Step Time Lambda 211585000 4231700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11062e+03 1.21018e+04 1.57233e+01 7.77674e+01 -8.91811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44452e+04 -1.51564e+04 -1.23477e+05 3.02016e+04 -9.32752e+04 Temperature Pressure (bar) Constr. rmsd 2.95797e+02 -6.09268e+01 2.01646e-04 DD step 211589999 load imb.: force 21.1% Step Time Lambda 211590000 4231800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02474e+03 1.18798e+04 1.87480e+01 5.69819e+01 -8.90408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41405e+04 -1.50194e+04 -1.23220e+05 3.05310e+04 -9.26895e+04 Temperature Pressure (bar) Constr. rmsd 2.99024e+02 -1.48563e+01 1.90833e-04 DD step 211594999 load imb.: force 20.2% Step Time Lambda 211595000 4231900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97815e+03 1.17826e+04 1.04781e+01 7.05983e+01 -8.93698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41917e+04 -1.49378e+04 -1.23658e+05 3.10215e+04 -9.26360e+04 Temperature Pressure (bar) Constr. rmsd 3.03828e+02 2.11801e+01 1.95967e-04 DD step 211599999 load imb.: force 21.8% Step Time Lambda 211600000 4232000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05133e+03 1.20881e+04 1.44557e+01 7.93499e+01 -8.89539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45701e+04 -1.51438e+04 -1.23435e+05 3.09386e+04 -9.24960e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -5.00360e+01 1.96601e-04 DD step 211604999 load imb.: force 21.3% Step Time Lambda 211605000 4232100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12109e+03 1.18497e+04 1.66034e+01 7.29351e+01 -8.96941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40786e+04 -1.50565e+04 -1.23769e+05 3.04737e+04 -9.32952e+04 Temperature Pressure (bar) Constr. rmsd 2.98463e+02 6.47129e+01 1.98278e-04 DD step 211609999 load imb.: force 21.1% Step Time Lambda 211610000 4232200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00026e+03 1.19802e+04 1.01134e+01 5.89014e+01 -8.88954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42442e+04 -1.49582e+04 -1.23048e+05 3.07177e+04 -9.23306e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 9.07533e+01 2.00446e-04 DD step 211614999 load imb.: force 20.6% Step Time Lambda 211615000 4232300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13552e+03 1.17344e+04 1.98095e+01 5.77309e+01 -8.97288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41707e+04 -1.50222e+04 -1.23974e+05 3.05788e+04 -9.33953e+04 Temperature Pressure (bar) Constr. rmsd 2.99492e+02 -3.79395e+01 1.93036e-04 DD step 211619999 load imb.: force 24.0% Step Time Lambda 211620000 4232400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22710e+03 1.19568e+04 1.61797e+01 4.63342e+01 -9.00033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40096e+04 -1.51861e+04 -1.23953e+05 3.09127e+04 -9.30399e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 -7.52802e+01 1.99894e-04 DD step 211624999 load imb.: force 20.8% Step Time Lambda 211625000 4232500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05163e+03 1.19044e+04 1.41165e+01 8.56214e+01 -8.98711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37690e+04 -1.51040e+04 -1.23688e+05 3.09851e+04 -9.27033e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 -1.21197e+01 2.02217e-04 DD step 211629999 load imb.: force 22.7% Step Time Lambda 211630000 4232600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96686e+03 1.17819e+04 1.11804e+01 5.38025e+01 -8.88679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44065e+04 -1.49014e+04 -1.23362e+05 3.12796e+04 -9.20824e+04 Temperature Pressure (bar) Constr. rmsd 3.06355e+02 -5.37143e-01 1.99659e-04 DD step 211634999 load imb.: force 23.1% Step Time Lambda 211635000 4232700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06456e+03 1.19340e+04 2.86643e+01 5.89253e+01 -8.92274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40656e+04 -1.50418e+04 -1.23249e+05 3.00944e+04 -9.31543e+04 Temperature Pressure (bar) Constr. rmsd 2.94748e+02 1.13406e+02 2.10956e-04 DD step 211639999 load imb.: force 21.4% Step Time Lambda 211640000 4232800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16689e+03 1.19292e+04 1.60612e+01 6.45033e+01 -8.94424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39646e+04 -1.50390e+04 -1.23269e+05 3.03006e+04 -9.29687e+04 Temperature Pressure (bar) Constr. rmsd 2.96768e+02 -1.47216e+01 1.86473e-04 DD step 211644999 load imb.: force 20.9% Step Time Lambda 211645000 4232900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96957e+03 1.18739e+04 1.51150e+01 5.85762e+01 -8.98326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40050e+04 -1.51259e+04 -1.24046e+05 3.06902e+04 -9.33561e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 -2.98980e+01 1.97824e-04 DD step 211649999 load imb.: force 23.9% Step Time Lambda 211650000 4233000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04806e+03 1.20515e+04 8.34016e+00 7.49871e+01 -8.97742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37879e+04 -1.50966e+04 -1.23476e+05 3.07570e+04 -9.27189e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 -6.13376e+01 1.92267e-04 DD step 211654999 load imb.: force 25.2% Step Time Lambda 211655000 4233100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10931e+03 1.18274e+04 2.09818e+01 5.50549e+01 -8.96274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39330e+04 -1.50040e+04 -1.23552e+05 3.08304e+04 -9.27213e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 1.73655e+01 1.94737e-04 DD step 211659999 load imb.: force 21.7% Step Time Lambda 211660000 4233200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06565e+03 1.19225e+04 2.04241e+01 5.78937e+01 -8.98427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43581e+04 -1.51046e+04 -1.24239e+05 3.07289e+04 -9.35100e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 1.31277e+01 1.90716e-04 DD step 211664999 load imb.: force 20.4% Step Time Lambda 211665000 4233300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10489e+03 1.19477e+04 2.16333e+01 5.10977e+01 -8.91044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41070e+04 -1.51379e+04 -1.23224e+05 3.06293e+04 -9.25946e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -4.05436e+01 2.02304e-04 DD step 211669999 load imb.: force 21.6% Step Time Lambda 211670000 4233400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94395e+03 1.19556e+04 2.58113e+01 6.93625e+01 -8.92164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47099e+04 -1.50519e+04 -1.23984e+05 3.04029e+04 -9.35806e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 6.26956e+01 1.87078e-04 DD step 211674999 load imb.: force 22.9% Step Time Lambda 211675000 4233500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95272e+03 1.21567e+04 2.24851e+01 6.65138e+01 -8.99600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41874e+04 -1.51239e+04 -1.24073e+05 3.08138e+04 -9.32590e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 -5.53537e+01 1.84946e-04 DD step 211679999 load imb.: force 22.7% Step Time Lambda 211680000 4233600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99002e+03 1.18937e+04 1.93216e+01 5.89416e+01 -8.95355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42288e+04 -1.50041e+04 -1.23806e+05 3.06207e+04 -9.31858e+04 Temperature Pressure (bar) Constr. rmsd 2.99902e+02 2.13608e+01 1.99724e-04 DD step 211684999 load imb.: force 20.2% Step Time Lambda 211685000 4233700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07555e+03 1.19555e+04 1.42882e+01 5.45739e+01 -8.94051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38870e+04 -1.51536e+04 -1.23346e+05 3.08417e+04 -9.25040e+04 Temperature Pressure (bar) Constr. rmsd 3.02067e+02 -3.53452e+01 1.99889e-04 DD step 211689999 load imb.: force 23.2% Step Time Lambda 211690000 4233800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97027e+03 1.17381e+04 1.69580e+01 5.15802e+01 -8.92699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36683e+04 -1.49449e+04 -1.23106e+05 3.05030e+04 -9.26032e+04 Temperature Pressure (bar) Constr. rmsd 2.98750e+02 -2.94484e+01 1.92929e-04 DD step 211694999 load imb.: force 23.3% Step Time Lambda 211695000 4233900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98131e+03 1.18345e+04 1.38303e+01 5.95011e+01 -8.90756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41185e+04 -1.50472e+04 -1.23352e+05 3.11009e+04 -9.22512e+04 Temperature Pressure (bar) Constr. rmsd 3.04605e+02 5.31742e+01 2.03840e-04 DD step 211699999 load imb.: force 20.9% Step Time Lambda 211700000 4234000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85369e+03 1.22413e+04 2.56789e+01 4.82466e+01 -8.96026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37758e+04 -1.51382e+04 -1.23348e+05 3.08501e+04 -9.24976e+04 Temperature Pressure (bar) Constr. rmsd 3.02149e+02 -2.73237e+01 2.03476e-04 DD step 211704999 load imb.: force 28.3% Step Time Lambda 211705000 4234100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95677e+03 1.18487e+04 1.31074e+01 6.75284e+01 -8.95300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41089e+04 -1.50581e+04 -1.23811e+05 3.08560e+04 -9.29550e+04 Temperature Pressure (bar) Constr. rmsd 3.02207e+02 2.12376e+01 1.90169e-04 DD step 211709999 load imb.: force 19.0% Step Time Lambda 211710000 4234200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28330e+03 1.20452e+04 2.08129e+01 6.07525e+01 -8.96265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40964e+04 -1.51829e+04 -1.23496e+05 3.11267e+04 -9.23691e+04 Temperature Pressure (bar) Constr. rmsd 3.04858e+02 3.46552e+00 2.18256e-04 DD step 211714999 load imb.: force 19.2% Step Time Lambda 211715000 4234300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13553e+03 1.19959e+04 1.90377e+01 6.11392e+01 -8.94297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38174e+04 -1.51029e+04 -1.23138e+05 3.09985e+04 -9.21398e+04 Temperature Pressure (bar) Constr. rmsd 3.03603e+02 1.08434e+00 1.95523e-04 DD step 211719999 load imb.: force 21.4% Step Time Lambda 211720000 4234400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02100e+03 1.20243e+04 1.29719e+01 4.90967e+01 -8.93702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39392e+04 -1.49918e+04 -1.23194e+05 3.05971e+04 -9.25969e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 -4.00634e+01 1.83942e-04 DD step 211724999 load imb.: force 21.9% Step Time Lambda 211725000 4234500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00656e+03 1.20429e+04 9.00806e+00 6.32073e+01 -8.94374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40744e+04 -1.50861e+04 -1.23476e+05 3.08866e+04 -9.25896e+04 Temperature Pressure (bar) Constr. rmsd 3.02507e+02 2.96598e+00 1.97124e-04 DD step 211729999 load imb.: force 20.8% Step Time Lambda 211730000 4234600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14610e+03 1.19931e+04 1.59498e+01 5.99761e+01 -8.90361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44606e+04 -1.52185e+04 -1.23500e+05 3.03943e+04 -9.31057e+04 Temperature Pressure (bar) Constr. rmsd 2.97685e+02 3.29309e+01 2.01493e-04 DD step 211734999 load imb.: force 19.6% Step Time Lambda 211735000 4234700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06566e+03 1.18998e+04 2.18787e+01 5.68874e+01 -8.98465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41087e+04 -1.50951e+04 -1.24006e+05 3.10230e+04 -9.29831e+04 Temperature Pressure (bar) Constr. rmsd 3.03842e+02 4.34289e+01 2.01620e-04 DD step 211739999 load imb.: force 21.4% Step Time Lambda 211740000 4234800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14298e+03 1.19213e+04 1.55104e+01 5.26384e+01 -8.95863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42404e+04 -1.50378e+04 -1.23732e+05 3.06984e+04 -9.30336e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 -9.92645e+00 1.92136e-04 DD step 211744999 load imb.: force 21.6% Step Time Lambda 211745000 4234900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94276e+03 1.20005e+04 2.08444e+01 4.82646e+01 -8.90860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47082e+04 -1.50479e+04 -1.23830e+05 3.05939e+04 -9.32359e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 1.04873e+01 2.11969e-04 DD step 211749999 load imb.: force 19.3% Step Time Lambda 211750000 4235000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23304e+03 1.18413e+04 1.66627e+01 4.54482e+01 -8.89292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39566e+04 -1.50349e+04 -1.22784e+05 3.09383e+04 -9.18459e+04 Temperature Pressure (bar) Constr. rmsd 3.03013e+02 3.31952e+01 2.04780e-04 DD step 211754999 load imb.: force 23.3% Step Time Lambda 211755000 4235100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92300e+03 1.17286e+04 1.86324e+01 4.58942e+01 -8.88175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35819e+04 -1.49127e+04 -1.22596e+05 3.13743e+04 -9.12216e+04 Temperature Pressure (bar) Constr. rmsd 3.07283e+02 1.07248e+01 2.00517e-04 DD step 211759999 load imb.: force 20.2% Step Time Lambda 211760000 4235200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14487e+03 1.19233e+04 2.48507e+01 4.97856e+01 -8.90611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39148e+04 -1.48988e+04 -1.22732e+05 3.05244e+04 -9.22075e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 1.55917e+01 2.00218e-04 DD step 211764999 load imb.: force 21.1% Step Time Lambda 211765000 4235300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08487e+03 1.16345e+04 7.44439e+00 5.22884e+01 -8.93986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38393e+04 -1.49710e+04 -1.23430e+05 3.06601e+04 -9.27696e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -2.87889e+01 1.89686e-04 Writing checkpoint, step 211769380 at Wed Apr 8 13:52:38 2015 DD step 211769999 load imb.: force 22.4% Step Time Lambda 211770000 4235400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01803e+03 1.18193e+04 1.87163e+01 5.50140e+01 -8.93633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45126e+04 -1.50357e+04 -1.24001e+05 3.03568e+04 -9.36438e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 6.65540e+01 2.00431e-04 DD step 211774999 load imb.: force 22.7% Step Time Lambda 211775000 4235500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06506e+03 1.17444e+04 1.31826e+01 6.22237e+01 -8.97130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35747e+04 -1.49316e+04 -1.23334e+05 3.05379e+04 -9.27965e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 -3.95252e+01 1.97734e-04 DD step 211779999 load imb.: force 23.9% Step Time Lambda 211780000 4235600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03110e+03 1.19120e+04 1.69478e+01 4.24263e+01 -8.91690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.50015e+04 -1.23471e+05 3.03837e+04 -9.30878e+04 Temperature Pressure (bar) Constr. rmsd 2.97581e+02 5.01536e+01 1.83160e-04 DD step 211784999 load imb.: force 23.8% Step Time Lambda 211785000 4235700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08700e+03 1.21815e+04 3.19887e+01 6.01423e+01 -8.95445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41930e+04 -1.51506e+04 -1.23527e+05 3.09022e+04 -9.26252e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 8.78707e+01 2.05410e-04 DD step 211789999 load imb.: force 22.5% Step Time Lambda 211790000 4235800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28461e+03 1.18054e+04 2.30524e+01 6.51284e+01 -9.01935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38793e+04 -1.51833e+04 -1.24078e+05 3.06741e+04 -9.34038e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 -1.15207e+01 1.95701e-04 DD step 211794999 load imb.: force 24.1% Step Time Lambda 211795000 4235900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07096e+03 1.16935e+04 2.27094e+01 4.83206e+01 -8.95699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40959e+04 -1.50731e+04 -1.23903e+05 3.10487e+04 -9.28547e+04 Temperature Pressure (bar) Constr. rmsd 3.04094e+02 -5.09781e+01 2.04243e-04 DD step 211799999 load imb.: force 21.2% Step Time Lambda 211800000 4236000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99473e+03 1.20026e+04 1.04405e+01 4.67882e+01 -8.96202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35157e+04 -1.48984e+04 -1.22980e+05 3.03566e+04 -9.26231e+04 Temperature Pressure (bar) Constr. rmsd 2.97316e+02 -9.95145e+00 2.00228e-04 DD step 211804999 load imb.: force 21.7% Step Time Lambda 211805000 4236100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03904e+03 1.17531e+04 1.24047e+01 5.83376e+01 -8.93134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37925e+04 -1.50406e+04 -1.23284e+05 3.09435e+04 -9.23400e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 2.82196e+01 2.10166e-04 DD step 211809999 load imb.: force 23.0% Step Time Lambda 211810000 4236200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16654e+03 1.22907e+04 1.87765e+01 3.82131e+01 -8.94894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50166e+04 -1.53152e+04 -1.24307e+05 3.06774e+04 -9.36296e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 -3.59139e+01 1.95636e-04 DD step 211814999 load imb.: force 21.4% Step Time Lambda 211815000 4236300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95335e+03 1.18110e+04 2.40951e+01 6.25648e+01 -8.97092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36684e+04 -1.51311e+04 -1.23658e+05 3.05456e+04 -9.31121e+04 Temperature Pressure (bar) Constr. rmsd 2.99167e+02 4.72756e+01 1.90286e-04 DD step 211819999 load imb.: force 20.3% Step Time Lambda 211820000 4236400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11398e+03 1.19714e+04 2.90233e+01 7.53785e+01 -8.94361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42960e+04 -1.49631e+04 -1.23506e+05 3.08453e+04 -9.26602e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 -2.43638e+00 1.94411e-04 DD step 211824999 load imb.: force 22.9% Step Time Lambda 211825000 4236500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04200e+03 1.19189e+04 1.14664e+01 6.39005e+01 -8.95647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39705e+04 -1.49298e+04 -1.23429e+05 3.07698e+04 -9.26590e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 -1.11474e+02 1.94828e-04 DD step 211829999 load imb.: force 21.1% Step Time Lambda 211830000 4236600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21196e+03 1.19595e+04 1.49943e+01 6.24482e+01 -8.92101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43012e+04 -1.50618e+04 -1.23324e+05 3.04923e+04 -9.28319e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -7.74005e+00 1.91126e-04 DD step 211834999 load imb.: force 24.1% Step Time Lambda 211835000 4236700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97274e+03 1.18800e+04 2.50670e+01 4.91284e+01 -9.00103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34915e+04 -1.51341e+04 -1.23709e+05 3.06127e+04 -9.30962e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 -6.06166e+01 2.02458e-04 DD step 211839999 load imb.: force 23.1% Step Time Lambda 211840000 4236800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07332e+03 1.22271e+04 1.22219e+01 6.34624e+01 -8.91435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46418e+04 -1.53178e+04 -1.23727e+05 3.01344e+04 -9.35924e+04 Temperature Pressure (bar) Constr. rmsd 2.95140e+02 -1.58832e+01 2.03162e-04 DD step 211844999 load imb.: force 20.7% Step Time Lambda 211845000 4236900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06801e+03 1.18957e+04 1.64867e+01 7.94269e+01 -8.93078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36477e+04 -1.50018e+04 -1.22898e+05 3.01520e+04 -9.27456e+04 Temperature Pressure (bar) Constr. rmsd 2.95312e+02 -3.61491e+01 1.95973e-04 DD step 211849999 load imb.: force 21.4% Step Time Lambda 211850000 4237000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99999e+03 1.17656e+04 1.83147e+01 5.38319e+01 -8.98245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37407e+04 -1.49398e+04 -1.23667e+05 3.07353e+04 -9.29319e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 -1.24825e+02 1.94338e-04 DD step 211854999 load imb.: force 26.5% Step Time Lambda 211855000 4237100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88921e+03 1.18709e+04 1.87016e+01 5.74269e+01 -8.95358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42127e+04 -1.50166e+04 -1.23929e+05 3.04158e+04 -9.35130e+04 Temperature Pressure (bar) Constr. rmsd 2.97895e+02 2.79683e+01 1.97380e-04 DD step 211859999 load imb.: force 23.8% Step Time Lambda 211860000 4237200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10599e+03 1.19081e+04 1.22227e+01 6.30445e+01 -8.95387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42310e+04 -1.49937e+04 -1.23674e+05 3.08997e+04 -9.27744e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 -2.60297e+01 1.94913e-04 DD step 211864999 load imb.: force 24.1% Step Time Lambda 211865000 4237300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05624e+03 1.18418e+04 1.02211e+01 5.04149e+01 -8.93570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37783e+04 -1.50538e+04 -1.23230e+05 3.02400e+04 -9.29904e+04 Temperature Pressure (bar) Constr. rmsd 2.96174e+02 -6.41639e+01 1.85075e-04 DD step 211869999 load imb.: force 21.8% Step Time Lambda 211870000 4237400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07043e+03 1.17683e+04 1.33795e+01 6.26309e+01 -8.94534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34806e+04 -1.48904e+04 -1.22910e+05 3.09953e+04 -9.19144e+04 Temperature Pressure (bar) Constr. rmsd 3.03571e+02 2.93626e+01 1.93317e-04 DD step 211874999 load imb.: force 20.1% Step Time Lambda 211875000 4237500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14773e+03 1.17434e+04 1.30721e+01 7.96789e+01 -8.96156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36687e+04 -1.48354e+04 -1.23136e+05 3.03699e+04 -9.27658e+04 Temperature Pressure (bar) Constr. rmsd 2.97447e+02 -3.87211e+01 1.83130e-04 DD step 211879999 load imb.: force 19.5% Step Time Lambda 211880000 4237600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12083e+03 1.18402e+04 1.74612e+01 6.68200e+01 -8.88887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36276e+04 -1.50117e+04 -1.22483e+05 3.01169e+04 -9.23659e+04 Temperature Pressure (bar) Constr. rmsd 2.94968e+02 3.80973e+00 1.99341e-04 DD step 211884999 load imb.: force 23.8% Step Time Lambda 211885000 4237700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11535e+03 1.18354e+04 1.85890e+01 6.28959e+01 -8.86067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42606e+04 -1.50526e+04 -1.22888e+05 3.07281e+04 -9.21596e+04 Temperature Pressure (bar) Constr. rmsd 3.00954e+02 1.74169e+01 1.93724e-04 DD step 211889999 load imb.: force 23.5% Step Time Lambda 211890000 4237800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27306e+03 1.19601e+04 1.11859e+01 6.14229e+01 -8.89838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40657e+04 -1.51503e+04 -1.22894e+05 3.08569e+04 -9.20371e+04 Temperature Pressure (bar) Constr. rmsd 3.02216e+02 2.20281e+01 2.04311e-04 DD step 211894999 load imb.: force 21.3% Step Time Lambda 211895000 4237900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06019e+03 1.19725e+04 1.33330e+01 4.42202e+01 -8.96232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37828e+04 -1.49661e+04 -1.23282e+05 3.08044e+04 -9.24774e+04 Temperature Pressure (bar) Constr. rmsd 3.01702e+02 4.98411e+01 2.11431e-04 DD step 211899999 load imb.: force 22.3% Step Time Lambda 211900000 4238000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95597e+03 1.18065e+04 1.76203e+01 5.19872e+01 -8.91888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44381e+04 -1.50015e+04 -1.23796e+05 3.03190e+04 -9.34773e+04 Temperature Pressure (bar) Constr. rmsd 2.96948e+02 2.15255e+00 1.91021e-04 DD step 211904999 load imb.: force 21.7% Step Time Lambda 211905000 4238100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31579e+03 1.18217e+04 1.49057e+01 6.09348e+01 -8.93230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39957e+04 -1.50473e+04 -1.23153e+05 3.05649e+04 -9.25878e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 2.89652e+01 1.86957e-04 DD step 211909999 load imb.: force 21.7% Step Time Lambda 211910000 4238200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89298e+03 1.18100e+04 1.84621e+01 6.62143e+01 -8.92600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41808e+04 -1.49117e+04 -1.23565e+05 3.07475e+04 -9.28172e+04 Temperature Pressure (bar) Constr. rmsd 3.01145e+02 -4.92133e+00 1.94974e-04 DD step 211914999 load imb.: force 21.5% Step Time Lambda 211915000 4238300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01536e+03 1.16181e+04 1.93984e+01 7.68465e+01 -8.94207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33446e+04 -1.48783e+04 -1.22914e+05 3.06404e+04 -9.22736e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 -6.54399e+01 1.93808e-04 DD step 211919999 load imb.: force 21.6% Step Time Lambda 211920000 4238400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03250e+03 1.20270e+04 3.15665e+01 6.80911e+01 -8.91036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42593e+04 -1.51351e+04 -1.23339e+05 3.08438e+04 -9.24950e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 -1.35301e+01 1.98770e-04 DD step 211924999 load imb.: force 26.9% Step Time Lambda 211925000 4238500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03841e+03 1.16675e+04 1.57693e+01 4.94770e+01 -8.90980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35410e+04 -1.49840e+04 -1.22852e+05 3.09024e+04 -9.19494e+04 Temperature Pressure (bar) Constr. rmsd 3.02661e+02 7.51511e+00 1.90236e-04 DD step 211929999 load imb.: force 23.6% Step Time Lambda 211930000 4238600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97350e+03 1.18650e+04 2.33682e+01 7.05409e+01 -8.94486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34188e+04 -1.50178e+04 -1.22953e+05 3.10976e+04 -9.18552e+04 Temperature Pressure (bar) Constr. rmsd 3.04573e+02 -9.36281e+01 2.06155e-04 DD step 211934999 load imb.: force 23.6% Step Time Lambda 211935000 4238700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12008e+03 1.17846e+04 1.77958e+01 6.38688e+01 -8.94205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42527e+04 -1.49580e+04 -1.23645e+05 3.06766e+04 -9.29682e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 -6.11550e+01 1.93172e-04 DD step 211939999 load imb.: force 20.4% Step Time Lambda 211940000 4238800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02647e+03 1.18320e+04 1.65413e+01 5.78993e+01 -8.93663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39604e+04 -1.49222e+04 -1.23316e+05 3.05905e+04 -9.27254e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 -1.07187e+01 2.11266e-04 DD step 211944999 load imb.: force 26.2% Step Time Lambda 211945000 4238900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93432e+03 1.17094e+04 1.14355e+01 4.97263e+01 -8.94665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35049e+04 -1.49356e+04 -1.23202e+05 3.06158e+04 -9.25864e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 5.59666e+01 2.14625e-04 DD step 211949999 load imb.: force 22.3% Step Time Lambda 211950000 4239000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89314e+03 1.16830e+04 1.20920e+01 6.54915e+01 -8.88079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40345e+04 -1.48660e+04 -1.23055e+05 3.10059e+04 -9.20488e+04 Temperature Pressure (bar) Constr. rmsd 3.03675e+02 4.80906e+01 1.91358e-04 DD step 211954999 load imb.: force 22.5% Step Time Lambda 211955000 4239100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03319e+03 1.19203e+04 1.96939e+01 6.60938e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44030e+04 -1.49616e+04 -1.23629e+05 3.08858e+04 -9.27437e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 1.03087e+02 2.05363e-04 DD step 211959999 load imb.: force 21.1% Step Time Lambda 211960000 4239200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98290e+03 1.18247e+04 9.90721e+00 8.24990e+01 -8.91152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41887e+04 -1.50933e+04 -1.23497e+05 3.10621e+04 -9.24351e+04 Temperature Pressure (bar) Constr. rmsd 3.04225e+02 8.31956e+01 2.09963e-04 DD step 211964999 load imb.: force 21.7% Step Time Lambda 211965000 4239300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98883e+03 1.17651e+04 2.02776e+01 4.81475e+01 -8.93803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36465e+04 -1.49418e+04 -1.23146e+05 3.04896e+04 -9.26566e+04 Temperature Pressure (bar) Constr. rmsd 2.98618e+02 -2.38856e+01 2.03924e-04 DD step 211969999 load imb.: force 26.7% Step Time Lambda 211970000 4239400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94621e+03 1.17916e+04 1.95819e+01 5.92475e+01 -8.87593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40442e+04 -1.50514e+04 -1.23038e+05 3.11310e+04 -9.19072e+04 Temperature Pressure (bar) Constr. rmsd 3.04901e+02 7.22631e+01 1.91037e-04 DD step 211974999 load imb.: force 20.8% Step Time Lambda 211975000 4239500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08703e+03 1.17415e+04 2.74420e+01 4.98470e+01 -8.96698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38857e+04 -1.50643e+04 -1.23714e+05 3.08712e+04 -9.28427e+04 Temperature Pressure (bar) Constr. rmsd 3.02356e+02 -3.46396e+00 2.01967e-04 DD step 211979999 load imb.: force 19.9% Step Time Lambda 211980000 4239600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95137e+03 1.19194e+04 2.51961e+01 5.97830e+01 -8.96544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39656e+04 -1.50987e+04 -1.23763e+05 3.09676e+04 -9.27953e+04 Temperature Pressure (bar) Constr. rmsd 3.03300e+02 9.28304e+01 2.11282e-04 DD step 211984999 load imb.: force 21.0% Step Time Lambda 211985000 4239700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02334e+03 1.20554e+04 5.04284e+00 7.93181e+01 -8.91799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43107e+04 -1.51274e+04 -1.23455e+05 3.08533e+04 -9.26017e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 4.36850e+01 1.88605e-04 DD step 211989999 load imb.: force 21.1% Step Time Lambda 211990000 4239800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00264e+03 1.19311e+04 2.24553e+01 4.81687e+01 -8.90592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43934e+04 -1.51164e+04 -1.23565e+05 3.09224e+04 -9.26422e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 -7.62965e+00 2.09901e-04 DD step 211994999 load imb.: force 20.2% Step Time Lambda 211995000 4239900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06935e+03 1.19431e+04 1.90681e+01 5.31986e+01 -8.88393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38342e+04 -1.49953e+04 -1.22584e+05 3.09281e+04 -9.16559e+04 Temperature Pressure (bar) Constr. rmsd 3.02913e+02 8.31737e+00 2.00099e-04 DD step 211999999 load imb.: force 22.4% Step Time Lambda 212000000 4240000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90762e+03 1.17755e+04 7.73245e+00 7.43435e+01 -8.90850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41533e+04 -1.49751e+04 -1.23448e+05 3.00978e+04 -9.33504e+04 Temperature Pressure (bar) Constr. rmsd 2.94781e+02 8.01473e+01 1.94797e-04 DD step 212004999 load imb.: force 24.4% Step Time Lambda 212005000 4240100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13094e+03 1.22016e+04 2.50288e+01 6.20373e+01 -8.87989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48241e+04 -1.50851e+04 -1.23289e+05 3.09363e+04 -9.23523e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 3.18318e+01 1.98912e-04 DD step 212009999 load imb.: force 23.3% Step Time Lambda 212010000 4240200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90297e+03 1.17743e+04 1.47323e+01 6.88690e+01 -8.92395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36452e+04 -1.48326e+04 -1.22956e+05 3.05227e+04 -9.24337e+04 Temperature Pressure (bar) Constr. rmsd 2.98943e+02 1.00948e+02 2.11129e-04 DD step 212014999 load imb.: force 22.6% Step Time Lambda 212015000 4240300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07130e+03 1.19586e+04 1.07359e+01 3.85142e+01 -8.92388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43830e+04 -1.50630e+04 -1.23606e+05 3.02391e+04 -9.33666e+04 Temperature Pressure (bar) Constr. rmsd 2.96165e+02 -2.05692e+01 1.96259e-04 DD step 212019999 load imb.: force 19.7% Step Time Lambda 212020000 4240400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28740e+03 1.19721e+04 2.22230e+01 7.66340e+01 -8.91791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42177e+04 -1.52661e+04 -1.23305e+05 3.10938e+04 -9.22108e+04 Temperature Pressure (bar) Constr. rmsd 3.04536e+02 5.59463e+00 2.01502e-04 DD step 212024999 load imb.: force 22.8% Step Time Lambda 212025000 4240500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07964e+03 1.18761e+04 1.71447e+01 5.39545e+01 -8.92806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41012e+04 -1.49139e+04 -1.23269e+05 3.07224e+04 -9.25466e+04 Temperature Pressure (bar) Constr. rmsd 3.00898e+02 7.08919e+01 1.92260e-04 DD step 212029999 load imb.: force 21.1% Step Time Lambda 212030000 4240600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03508e+03 1.18596e+04 1.50580e+01 7.33460e+01 -8.90966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38781e+04 -1.50247e+04 -1.23016e+05 3.10118e+04 -9.20045e+04 Temperature Pressure (bar) Constr. rmsd 3.03733e+02 -9.10367e+01 1.88423e-04 DD step 212034999 load imb.: force 24.3% Step Time Lambda 212035000 4240700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02447e+03 1.22170e+04 3.27250e+01 3.13302e+01 -8.92972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47230e+04 -1.51682e+04 -1.23883e+05 3.05478e+04 -9.33351e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 9.23511e+01 1.93078e-04 DD step 212039999 load imb.: force 21.6% Step Time Lambda 212040000 4240800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36003e+03 1.19202e+04 1.96691e+01 6.64388e+01 -9.00123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43334e+04 -1.51167e+04 -1.24096e+05 3.05836e+04 -9.35125e+04 Temperature Pressure (bar) Constr. rmsd 2.99539e+02 -3.71073e+01 2.04291e-04 DD step 212044999 load imb.: force 20.5% Step Time Lambda 212045000 4240900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03068e+03 1.20609e+04 1.88993e+01 4.76765e+01 -8.94279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43511e+04 -1.50957e+04 -1.23717e+05 3.04431e+04 -9.32735e+04 Temperature Pressure (bar) Constr. rmsd 2.98163e+02 8.93909e+00 2.00523e-04 DD step 212049999 load imb.: force 20.3% Step Time Lambda 212050000 4241000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17070e+03 1.17797e+04 1.10226e+01 7.48469e+01 -8.96304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39045e+04 -1.50069e+04 -1.23505e+05 3.03005e+04 -9.32049e+04 Temperature Pressure (bar) Constr. rmsd 2.96766e+02 -2.91947e+01 1.89589e-04 DD step 212054999 load imb.: force 23.6% Step Time Lambda 212055000 4241100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04230e+03 1.20237e+04 2.12659e+01 6.55317e+01 -8.94748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41074e+04 -1.50617e+04 -1.23491e+05 3.05340e+04 -9.29571e+04 Temperature Pressure (bar) Constr. rmsd 2.99053e+02 2.51487e+00 1.95606e-04 DD step 212059999 load imb.: force 23.7% Step Time Lambda 212060000 4241200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24647e+03 1.18272e+04 1.21122e+01 5.63452e+01 -8.97802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37854e+04 -1.50465e+04 -1.23470e+05 3.05499e+04 -9.29200e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 -2.55992e+01 1.97778e-04 DD step 212064999 load imb.: force 21.7% Step Time Lambda 212065000 4241300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08095e+03 1.19352e+04 1.38154e+01 5.82063e+01 -8.93011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40506e+04 -1.52029e+04 -1.23467e+05 3.05372e+04 -9.29293e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 5.91506e+01 1.98192e-04 DD step 212069999 load imb.: force 25.6% Step Time Lambda 212070000 4241400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08282e+03 1.19532e+04 1.22896e+01 7.80741e+01 -8.92804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46962e+04 -1.50484e+04 -1.23899e+05 3.06083e+04 -9.32903e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -1.90688e+01 1.99042e-04 DD step 212074999 load imb.: force 26.6% Step Time Lambda 212075000 4241500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26588e+03 1.17930e+04 9.20045e+00 7.47931e+01 -8.91673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38045e+04 -1.49910e+04 -1.22820e+05 3.08769e+04 -9.19431e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 6.52029e+01 1.77783e-04 DD step 212079999 load imb.: force 19.9% Step Time Lambda 212080000 4241600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09491e+03 1.18565e+04 8.38670e+00 7.57971e+01 -8.92025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44923e+04 -1.50610e+04 -1.23720e+05 3.08985e+04 -9.28217e+04 Temperature Pressure (bar) Constr. rmsd 3.02623e+02 -9.55278e+00 2.08244e-04 DD step 212084999 load imb.: force 22.3% Step Time Lambda 212085000 4241700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91720e+03 1.18206e+04 1.96161e+01 6.09780e+01 -8.97381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39416e+04 -1.49094e+04 -1.23771e+05 3.11093e+04 -9.26615e+04 Temperature Pressure (bar) Constr. rmsd 3.04688e+02 -8.33559e+01 2.02741e-04 DD step 212089999 load imb.: force 26.0% Step Time Lambda 212090000 4241800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29700e+03 1.18092e+04 1.06123e+01 7.76296e+01 -8.95347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37832e+04 -1.52203e+04 -1.23344e+05 3.05472e+04 -9.27967e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -3.39793e+01 1.93921e-04 DD step 212094999 load imb.: force 21.8% Step Time Lambda 212095000 4241900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15760e+03 1.20745e+04 1.15388e+01 5.13654e+01 -8.94797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40984e+04 -1.50662e+04 -1.23349e+05 2.96462e+04 -9.37031e+04 Temperature Pressure (bar) Constr. rmsd 2.90358e+02 7.42434e+01 1.92269e-04 DD step 212099999 load imb.: force 23.2% Step Time Lambda 212100000 4242000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34148e+03 1.17199e+04 1.62067e+01 6.52144e+01 -8.94215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38344e+04 -1.50649e+04 -1.23178e+05 3.04584e+04 -9.27197e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 2.63892e+01 1.86445e-04 DD step 212104999 load imb.: force 21.3% Step Time Lambda 212105000 4242100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99908e+03 1.18837e+04 1.39554e+01 5.71836e+01 -8.99900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37351e+04 -1.49529e+04 -1.23724e+05 3.11316e+04 -9.25924e+04 Temperature Pressure (bar) Constr. rmsd 3.04907e+02 2.15407e+01 2.14101e-04 DD step 212109999 load imb.: force 21.4% Step Time Lambda 212110000 4242200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15874e+03 1.17286e+04 1.23828e+01 5.74988e+01 -8.93100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39720e+04 -1.50944e+04 -1.23419e+05 3.06677e+04 -9.27515e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 5.42236e+01 1.94005e-04 DD step 212114999 load imb.: force 23.5% Step Time Lambda 212115000 4242300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89614e+03 1.18098e+04 1.85992e+01 6.92828e+01 -8.90114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41515e+04 -1.50474e+04 -1.23416e+05 3.03855e+04 -9.30310e+04 Temperature Pressure (bar) Constr. rmsd 2.97599e+02 -5.13929e+01 1.91179e-04 DD step 212119999 load imb.: force 23.3% Step Time Lambda 212120000 4242400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00559e+03 1.19585e+04 3.36913e+01 6.04137e+01 -8.92419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38750e+04 -1.48734e+04 -1.22932e+05 3.08974e+04 -9.20347e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 -7.09159e+01 1.93025e-04 DD step 212124999 load imb.: force 22.4% Step Time Lambda 212125000 4242500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00993e+03 1.19979e+04 1.37591e+01 7.55468e+01 -8.89351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40658e+04 -1.50726e+04 -1.22976e+05 3.03923e+04 -9.25840e+04 Temperature Pressure (bar) Constr. rmsd 2.97666e+02 1.37977e+01 1.97024e-04 DD step 212129999 load imb.: force 20.1% Step Time Lambda 212130000 4242600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96310e+03 1.19526e+04 1.94807e+01 5.02368e+01 -8.81284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41168e+04 -1.50412e+04 -1.22301e+05 3.08367e+04 -9.14643e+04 Temperature Pressure (bar) Constr. rmsd 3.02018e+02 -4.59402e+01 1.92608e-04 DD step 212134999 load imb.: force 21.6% Step Time Lambda 212135000 4242700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99742e+03 1.18970e+04 2.58243e+01 8.40635e+01 -8.92451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39421e+04 -1.49842e+04 -1.23167e+05 3.08872e+04 -9.22799e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 -2.92776e+01 1.99819e-04 DD step 212139999 load imb.: force 21.0% Step Time Lambda 212140000 4242800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01042e+03 1.19840e+04 2.93912e+01 5.37401e+01 -8.86900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44228e+04 -1.50792e+04 -1.23114e+05 3.04949e+04 -9.26196e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 3.69471e+01 1.95000e-04 DD step 212144999 load imb.: force 21.7% Step Time Lambda 212145000 4242900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91252e+03 1.20636e+04 3.11477e+01 9.44676e+01 -8.87231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43705e+04 -1.51644e+04 -1.23156e+05 3.03477e+04 -9.28086e+04 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 -1.55870e+01 1.99704e-04 DD step 212149999 load imb.: force 22.9% Step Time Lambda 212150000 4243000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33114e+03 1.18404e+04 2.83545e+01 7.59741e+01 -8.92209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37501e+04 -1.50420e+04 -1.22737e+05 3.00642e+04 -9.26729e+04 Temperature Pressure (bar) Constr. rmsd 2.94452e+02 2.84898e+01 1.93205e-04 DD step 212154999 load imb.: force 22.5% Step Time Lambda 212155000 4243100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16303e+03 1.18087e+04 9.21919e+00 7.83084e+01 -8.93115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39919e+04 -1.51174e+04 -1.23362e+05 3.08439e+04 -9.25176e+04 Temperature Pressure (bar) Constr. rmsd 3.02089e+02 -3.45517e+01 1.92083e-04 DD step 212159999 load imb.: force 23.6% Step Time Lambda 212160000 4243200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02389e+03 1.18200e+04 7.21692e+00 5.41718e+01 -8.90147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43106e+04 -1.50521e+04 -1.23472e+05 3.09015e+04 -9.25706e+04 Temperature Pressure (bar) Constr. rmsd 3.02653e+02 -6.06436e+01 2.00569e-04 DD step 212164999 load imb.: force 23.3% Step Time Lambda 212165000 4243300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10107e+03 1.18521e+04 1.63833e+01 6.81124e+01 -8.86278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39473e+04 -1.49929e+04 -1.22530e+05 3.05906e+04 -9.19397e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 -1.02777e+02 1.86376e-04 DD step 212169999 load imb.: force 19.9% Step Time Lambda 212170000 4243400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98358e+03 1.17765e+04 1.37453e+01 6.38789e+01 -8.87922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36547e+04 -1.50399e+04 -1.22649e+05 3.08980e+04 -9.17510e+04 Temperature Pressure (bar) Constr. rmsd 3.02619e+02 -4.13099e+00 1.97553e-04 DD step 212174999 load imb.: force 20.9% Step Time Lambda 212175000 4243500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05656e+03 1.19095e+04 1.97038e+01 6.67543e+01 -8.97561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33303e+04 -1.49323e+04 -1.22966e+05 3.05938e+04 -9.23722e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 -3.27723e+01 1.92799e-04 DD step 212179999 load imb.: force 23.4% Step Time Lambda 212180000 4243600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96033e+03 1.21917e+04 1.54877e+01 7.75204e+01 -8.91365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44786e+04 -1.51063e+04 -1.23476e+05 3.05444e+04 -9.29319e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 -1.87704e+01 2.04586e-04 DD step 212184999 load imb.: force 24.7% Step Time Lambda 212185000 4243700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09248e+03 1.21173e+04 1.76664e+01 7.93445e+01 -8.93791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36741e+04 -1.50996e+04 -1.22846e+05 3.08807e+04 -9.19652e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 2.28980e+01 2.01070e-04 DD step 212189999 load imb.: force 21.9% Step Time Lambda 212190000 4243800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01990e+03 1.17599e+04 1.57117e+01 8.00298e+01 -8.91582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36760e+04 -1.47835e+04 -1.22742e+05 3.08111e+04 -9.19310e+04 Temperature Pressure (bar) Constr. rmsd 3.01768e+02 -4.20437e+00 1.98078e-04 DD step 212194999 load imb.: force 21.7% Step Time Lambda 212195000 4243900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05541e+03 1.18126e+04 1.99370e+01 6.63924e+01 -8.88915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38933e+04 -1.49229e+04 -1.22753e+05 2.99975e+04 -9.27558e+04 Temperature Pressure (bar) Constr. rmsd 2.93799e+02 -6.79550e+01 1.92662e-04 DD step 212199999 load imb.: force 21.8% Step Time Lambda 212200000 4244000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89505e+03 1.19593e+04 2.53242e+01 5.84210e+01 -8.89467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46183e+04 -1.51373e+04 -1.23764e+05 3.06686e+04 -9.30956e+04 Temperature Pressure (bar) Constr. rmsd 3.00372e+02 -9.35919e+01 1.93962e-04 DD step 212204999 load imb.: force 20.5% Step Time Lambda 212205000 4244100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07199e+03 1.16327e+04 1.18509e+01 4.09278e+01 -8.93804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30913e+04 -1.49084e+04 -1.22623e+05 3.05095e+04 -9.21131e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 -2.79529e+01 1.93848e-04 DD step 212209999 load imb.: force 21.5% Step Time Lambda 212210000 4244200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02092e+03 1.20117e+04 3.15622e+01 8.01267e+01 -8.90306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36636e+04 -1.49858e+04 -1.22536e+05 3.06533e+04 -9.18824e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -6.00781e+01 1.93817e-04 DD step 212214999 load imb.: force 24.5% Step Time Lambda 212215000 4244300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16883e+03 1.15907e+04 2.46492e+01 4.90208e+01 -8.94725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35605e+04 -1.49104e+04 -1.23110e+05 2.99417e+04 -9.31685e+04 Temperature Pressure (bar) Constr. rmsd 2.93252e+02 -5.79374e+01 1.91269e-04 DD step 212219999 load imb.: force 20.0% Step Time Lambda 212220000 4244400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00330e+03 1.16834e+04 1.13826e+01 6.53621e+01 -8.92085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27253e+04 -1.46622e+04 -1.21833e+05 3.05581e+04 -9.12744e+04 Temperature Pressure (bar) Constr. rmsd 2.99289e+02 -2.60903e+01 2.01569e-04 DD step 212224999 load imb.: force 22.1% Step Time Lambda 212225000 4244500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15429e+03 1.18113e+04 1.74017e+01 5.92430e+01 -8.93806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36014e+04 -1.50200e+04 -1.22960e+05 3.09872e+04 -9.19726e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 -1.83440e+01 1.91669e-04 Writing checkpoint, step 212226450 at Wed Apr 8 14:07:38 2015 DD step 212229999 load imb.: force 28.0% Step Time Lambda 212230000 4244600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05882e+03 1.19221e+04 1.76257e+01 8.86759e+01 -8.89902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36574e+04 -1.50704e+04 -1.22631e+05 3.08431e+04 -9.17876e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 -2.42700e+01 2.16323e-04 DD step 212234999 load imb.: force 22.7% Step Time Lambda 212235000 4244700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03937e+03 1.17502e+04 7.74919e+00 4.61486e+01 -8.93426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36835e+04 -1.49671e+04 -1.23150e+05 3.02312e+04 -9.29185e+04 Temperature Pressure (bar) Constr. rmsd 2.96088e+02 -9.56725e+01 1.85574e-04 DD step 212239999 load imb.: force 20.7% Step Time Lambda 212240000 4244800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03846e+03 1.19145e+04 2.78273e+01 5.26498e+01 -8.92102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47659e+04 -1.49764e+04 -1.23919e+05 3.01239e+04 -9.37950e+04 Temperature Pressure (bar) Constr. rmsd 2.95037e+02 6.99711e+01 1.81836e-04 DD step 212244999 load imb.: force 25.4% Step Time Lambda 212245000 4244900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14842e+03 1.17390e+04 4.37803e+00 6.50218e+01 -8.97448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41193e+04 -1.50031e+04 -1.23910e+05 3.03900e+04 -9.35203e+04 Temperature Pressure (bar) Constr. rmsd 2.97643e+02 -3.27963e+01 2.02217e-04 DD step 212249999 load imb.: force 24.4% Step Time Lambda 212250000 4245000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24754e+03 1.19360e+04 1.61461e+01 6.76505e+01 -8.91849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39839e+04 -1.51015e+04 -1.23003e+05 3.09073e+04 -9.20957e+04 Temperature Pressure (bar) Constr. rmsd 3.02709e+02 1.26415e+01 2.13949e-04 DD step 212254999 load imb.: force 23.1% Step Time Lambda 212255000 4245100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12247e+03 1.20233e+04 1.44641e+01 7.60510e+01 -8.96276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46717e+04 -1.52859e+04 -1.24349e+05 3.05781e+04 -9.37708e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 2.50917e+01 1.96811e-04 DD step 212259999 load imb.: force 22.3% Step Time Lambda 212260000 4245200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01465e+03 1.20550e+04 3.19251e+01 5.59958e+01 -8.91656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44251e+04 -1.52370e+04 -1.23670e+05 3.07254e+04 -9.29448e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 -5.14199e+00 1.98094e-04 DD step 212264999 load imb.: force 22.2% Step Time Lambda 212265000 4245300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05199e+03 1.18518e+04 2.16816e+01 7.06027e+01 -8.90770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41070e+04 -1.50397e+04 -1.23228e+05 3.10473e+04 -9.21805e+04 Temperature Pressure (bar) Constr. rmsd 3.04081e+02 4.57475e+01 2.01045e-04 DD step 212269999 load imb.: force 20.9% Step Time Lambda 212270000 4245400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01019e+03 1.19360e+04 1.97200e+01 5.52623e+01 -8.87814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43339e+04 -1.50703e+04 -1.23164e+05 3.02385e+04 -9.29260e+04 Temperature Pressure (bar) Constr. rmsd 2.96159e+02 2.73252e+01 1.99774e-04 DD step 212274999 load imb.: force 22.8% Step Time Lambda 212275000 4245500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83993e+03 1.18315e+04 1.32299e+01 5.35467e+01 -8.85289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35883e+04 -1.49084e+04 -1.22287e+05 3.07097e+04 -9.15778e+04 Temperature Pressure (bar) Constr. rmsd 3.00774e+02 -6.39074e+01 2.02141e-04 DD step 212279999 load imb.: force 19.2% Step Time Lambda 212280000 4245600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12555e+03 1.19714e+04 1.80152e+01 4.64973e+01 -8.91085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45100e+04 -1.49641e+04 -1.23421e+05 3.10052e+04 -9.24159e+04 Temperature Pressure (bar) Constr. rmsd 3.03669e+02 1.00174e+02 2.04539e-04 DD step 212284999 load imb.: force 21.1% Step Time Lambda 212285000 4245700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18313e+03 1.19681e+04 9.24083e+00 6.53860e+01 -8.93933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35451e+04 -1.49846e+04 -1.22697e+05 3.11607e+04 -9.15365e+04 Temperature Pressure (bar) Constr. rmsd 3.05191e+02 -5.53786e+01 2.00634e-04 DD step 212289999 load imb.: force 22.7% Step Time Lambda 212290000 4245800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89785e+03 1.17414e+04 1.50198e+01 5.28373e+01 -8.88628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39619e+04 -1.49935e+04 -1.23111e+05 3.05953e+04 -9.25158e+04 Temperature Pressure (bar) Constr. rmsd 2.99654e+02 3.18460e+01 2.01906e-04 DD step 212294999 load imb.: force 22.4% Step Time Lambda 212295000 4245900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11936e+03 1.16890e+04 1.72524e+01 6.82200e+01 -8.92674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32643e+04 -1.49988e+04 -1.22637e+05 3.06815e+04 -9.19551e+04 Temperature Pressure (bar) Constr. rmsd 3.00498e+02 2.17090e+01 1.99097e-04 DD step 212299999 load imb.: force 22.2% Step Time Lambda 212300000 4246000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34883e+03 1.21972e+04 2.50562e+01 4.35243e+01 -8.89187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43259e+04 -1.51659e+04 -1.22796e+05 3.02925e+04 -9.25033e+04 Temperature Pressure (bar) Constr. rmsd 2.96688e+02 7.08139e+00 2.10326e-04 DD step 212304999 load imb.: force 19.8% Step Time Lambda 212305000 4246100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94559e+03 1.19705e+04 1.00146e+01 6.89123e+01 -8.92905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42171e+04 -1.49712e+04 -1.23484e+05 3.09256e+04 -9.25582e+04 Temperature Pressure (bar) Constr. rmsd 3.02889e+02 -6.31365e+00 1.91358e-04 DD step 212309999 load imb.: force 25.3% Step Time Lambda 212310000 4246200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12466e+03 1.19153e+04 1.28719e+01 4.67484e+01 -8.92364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41077e+04 -1.50248e+04 -1.23269e+05 3.01715e+04 -9.30979e+04 Temperature Pressure (bar) Constr. rmsd 2.95503e+02 -9.74557e+01 1.92777e-04 DD step 212314999 load imb.: force 19.3% Step Time Lambda 212315000 4246300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98985e+03 1.17906e+04 1.53248e+01 5.59513e+01 -8.93094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38617e+04 -1.49505e+04 -1.23270e+05 3.06467e+04 -9.26232e+04 Temperature Pressure (bar) Constr. rmsd 3.00157e+02 1.22002e+01 1.84496e-04 DD step 212319999 load imb.: force 25.9% Step Time Lambda 212320000 4246400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96499e+03 1.20304e+04 2.45689e+01 7.62172e+01 -8.93889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42338e+04 -1.51048e+04 -1.23631e+05 3.05930e+04 -9.30383e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 4.46483e+01 1.93741e-04 DD step 212324999 load imb.: force 23.2% Step Time Lambda 212325000 4246500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83430e+03 1.20120e+04 2.63934e+01 8.32056e+01 -8.88903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41154e+04 -1.49761e+04 -1.23026e+05 3.02217e+04 -9.28042e+04 Temperature Pressure (bar) Constr. rmsd 2.95994e+02 1.34269e+00 2.08818e-04 DD step 212329999 load imb.: force 21.0% Step Time Lambda 212330000 4246600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98997e+03 1.21245e+04 1.74356e+01 6.60285e+01 -8.95010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36963e+04 -1.50814e+04 -1.23081e+05 3.04727e+04 -9.26079e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 -3.64525e+01 1.95720e-04 DD step 212334999 load imb.: force 23.1% Step Time Lambda 212335000 4246700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76770e+03 1.19584e+04 2.50960e+01 4.25523e+01 -8.88855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.50014e+04 -1.23405e+05 3.09332e+04 -9.24718e+04 Temperature Pressure (bar) Constr. rmsd 3.02963e+02 3.93076e+01 1.91616e-04 DD step 212339999 load imb.: force 21.8% Step Time Lambda 212340000 4246800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00772e+03 1.18547e+04 1.52277e+01 3.99150e+01 -8.95298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42142e+04 -1.50670e+04 -1.23893e+05 3.04263e+04 -9.34671e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 1.08609e+01 2.03604e-04 DD step 212344999 load imb.: force 21.1% Step Time Lambda 212345000 4246900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07913e+03 1.18916e+04 2.50300e+01 5.89585e+01 -8.93770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39679e+04 -1.50594e+04 -1.23349e+05 3.09376e+04 -9.24119e+04 Temperature Pressure (bar) Constr. rmsd 3.03006e+02 4.15177e+01 2.06639e-04 DD step 212349999 load imb.: force 22.1% Step Time Lambda 212350000 4247000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87418e+03 1.18944e+04 1.91173e+01 6.40020e+01 -8.90490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43215e+04 -1.50191e+04 -1.23538e+05 3.04275e+04 -9.31103e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 -1.84609e+01 1.93347e-04 DD step 212354999 load imb.: force 24.2% Step Time Lambda 212355000 4247100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06565e+03 1.20846e+04 3.84297e+01 4.87397e+01 -8.87995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47173e+04 -1.51425e+04 -1.23422e+05 3.02436e+04 -9.31783e+04 Temperature Pressure (bar) Constr. rmsd 2.96209e+02 1.72562e+02 2.00028e-04 DD step 212359999 load imb.: force 21.4% Step Time Lambda 212360000 4247200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19069e+03 1.21059e+04 2.90283e+01 4.49769e+01 -8.92275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41263e+04 -1.51771e+04 -1.23160e+05 3.10894e+04 -9.20709e+04 Temperature Pressure (bar) Constr. rmsd 3.04493e+02 -1.38942e+01 2.03774e-04 DD step 212364999 load imb.: force 23.1% Step Time Lambda 212365000 4247300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17560e+03 1.19064e+04 1.16043e+01 6.05843e+01 -8.88095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37612e+04 -1.50587e+04 -1.22475e+05 3.07973e+04 -9.16779e+04 Temperature Pressure (bar) Constr. rmsd 3.01632e+02 7.36522e+01 2.07158e-04 DD step 212369999 load imb.: force 22.5% Step Time Lambda 212370000 4247400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07031e+03 1.18381e+04 1.27292e+01 8.40594e+01 -8.95965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40212e+04 -1.50243e+04 -1.23637e+05 3.06904e+04 -9.29465e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 -1.97943e+01 1.94780e-04 DD step 212374999 load imb.: force 22.1% Step Time Lambda 212375000 4247500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24714e+03 1.18630e+04 2.49723e+01 7.69768e+01 -8.91346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37515e+04 -1.49453e+04 -1.22619e+05 3.08619e+04 -9.17575e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 8.71818e+01 1.96088e-04 DD step 212379999 load imb.: force 20.3% Step Time Lambda 212380000 4247600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17880e+03 1.20494e+04 1.65826e+01 6.01894e+01 -8.93094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37055e+04 -1.51713e+04 -1.22881e+05 3.08289e+04 -9.20524e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 -1.52045e+02 1.88532e-04 DD step 212384999 load imb.: force 24.4% Step Time Lambda 212385000 4247700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15581e+03 1.19119e+04 1.83750e+01 6.73086e+01 -8.94040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37509e+04 -1.50909e+04 -1.23092e+05 3.08257e+04 -9.22668e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 -8.42518e+01 2.01585e-04 DD step 212389999 load imb.: force 27.3% Step Time Lambda 212390000 4247800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96245e+03 1.18403e+04 1.69942e+01 5.53720e+01 -8.86742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37487e+04 -1.49111e+04 -1.22459e+05 3.04094e+04 -9.20495e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 -1.24850e+02 1.87024e-04 DD step 212394999 load imb.: force 20.7% Step Time Lambda 212395000 4247900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89189e+03 1.19866e+04 1.17613e+01 5.35224e+01 -8.86600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41829e+04 -1.48860e+04 -1.22785e+05 3.04782e+04 -9.23068e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 -6.02798e+00 2.00952e-04 DD step 212399999 load imb.: force 22.7% Step Time Lambda 212400000 4248000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96488e+03 1.20908e+04 2.39178e+01 3.58860e+01 -8.97221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39464e+04 -1.49763e+04 -1.23529e+05 3.08482e+04 -9.26811e+04 Temperature Pressure (bar) Constr. rmsd 3.02130e+02 -2.86731e+01 2.01325e-04 DD step 212404999 load imb.: force 18.3% Step Time Lambda 212405000 4248100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99992e+03 1.18279e+04 3.43344e+01 6.48476e+01 -8.95409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34068e+04 -1.49356e+04 -1.22956e+05 3.10990e+04 -9.18572e+04 Temperature Pressure (bar) Constr. rmsd 3.04587e+02 -4.73601e+01 1.95814e-04 DD step 212409999 load imb.: force 19.4% Step Time Lambda 212410000 4248200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94517e+03 1.18796e+04 2.49086e+01 4.72873e+01 -8.93034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41213e+04 -1.49354e+04 -1.23463e+05 3.05298e+04 -9.29332e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 9.21138e+01 1.96108e-04 DD step 212414999 load imb.: force 20.7% Step Time Lambda 212415000 4248300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14644e+03 1.19384e+04 2.09464e+01 4.64046e+01 -8.97451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38866e+04 -1.50078e+04 -1.23487e+05 3.06557e+04 -9.28316e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 -9.54365e+01 1.94316e-04 DD step 212419999 load imb.: force 20.8% Step Time Lambda 212420000 4248400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84284e+03 1.17560e+04 1.57513e+01 6.53251e+01 -8.91604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39623e+04 -1.49217e+04 -1.23364e+05 3.08669e+04 -9.24976e+04 Temperature Pressure (bar) Constr. rmsd 3.02313e+02 4.01726e+01 1.93599e-04 DD step 212424999 load imb.: force 23.4% Step Time Lambda 212425000 4248500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14220e+03 1.18117e+04 2.23296e+01 5.15683e+01 -8.91581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34847e+04 -1.49759e+04 -1.22591e+05 3.08040e+04 -9.17869e+04 Temperature Pressure (bar) Constr. rmsd 3.01697e+02 2.36773e+01 1.95932e-04 DD step 212429999 load imb.: force 20.2% Step Time Lambda 212430000 4248600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32136e+03 1.19234e+04 1.03446e+01 4.57843e+01 -8.94730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36917e+04 -1.50724e+04 -1.22936e+05 3.07515e+04 -9.21846e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 -3.03141e+01 1.86928e-04 DD step 212434999 load imb.: force 22.4% Step Time Lambda 212435000 4248700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99518e+03 1.18224e+04 1.84547e+01 4.06148e+01 -8.92154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43495e+04 -1.49479e+04 -1.23636e+05 3.08187e+04 -9.28175e+04 Temperature Pressure (bar) Constr. rmsd 3.01842e+02 3.78494e+01 2.02369e-04 DD step 212439999 load imb.: force 25.9% Step Time Lambda 212440000 4248800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03748e+03 1.19955e+04 2.81304e+01 4.58907e+01 -8.93455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38182e+04 -1.49330e+04 -1.22990e+05 3.07224e+04 -9.22672e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 -4.70477e+01 1.93855e-04 DD step 212444999 load imb.: force 25.4% Step Time Lambda 212445000 4248900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28286e+03 1.19593e+04 1.68597e+01 5.31683e+01 -8.89314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41038e+04 -1.50138e+04 -1.22737e+05 3.08427e+04 -9.18941e+04 Temperature Pressure (bar) Constr. rmsd 3.02077e+02 1.20073e+01 1.96729e-04 DD step 212449999 load imb.: force 25.3% Step Time Lambda 212450000 4249000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95038e+03 1.18236e+04 1.10720e+01 3.79443e+01 -8.95150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40576e+04 -1.49770e+04 -1.23727e+05 3.07224e+04 -9.30042e+04 Temperature Pressure (bar) Constr. rmsd 3.00899e+02 -1.28704e+01 1.93006e-04 DD step 212454999 load imb.: force 23.1% Step Time Lambda 212455000 4249100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14584e+03 1.20274e+04 1.85162e+01 3.44831e+01 -8.92238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45294e+04 -1.51004e+04 -1.23627e+05 3.05318e+04 -9.30955e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 9.89950e+00 1.93992e-04 DD step 212459999 load imb.: force 27.0% Step Time Lambda 212460000 4249200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07247e+03 1.17384e+04 1.96359e+01 6.96478e+01 -8.96910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33078e+04 -1.49643e+04 -1.23063e+05 3.01185e+04 -9.29445e+04 Temperature Pressure (bar) Constr. rmsd 2.94984e+02 -5.16414e+01 1.96726e-04 DD step 212464999 load imb.: force 20.7% Step Time Lambda 212465000 4249300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10823e+03 1.21227e+04 2.47444e+01 8.06632e+01 -8.91455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45584e+04 -1.49438e+04 -1.23311e+05 3.03149e+04 -9.29963e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 3.12059e+01 1.96855e-04 DD step 212469999 load imb.: force 22.4% Step Time Lambda 212470000 4249400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11399e+03 1.18795e+04 1.42447e+01 5.99039e+01 -8.97027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36593e+04 -1.50002e+04 -1.23295e+05 3.07106e+04 -9.25840e+04 Temperature Pressure (bar) Constr. rmsd 3.00783e+02 -3.35370e+01 2.06119e-04 DD step 212474999 load imb.: force 20.2% Step Time Lambda 212475000 4249500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99056e+03 1.18247e+04 1.12223e+01 6.19196e+01 -8.88607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40722e+04 -1.49038e+04 -1.22948e+05 3.09005e+04 -9.20478e+04 Temperature Pressure (bar) Constr. rmsd 3.02643e+02 -9.79617e+00 2.09687e-04 DD step 212479999 load imb.: force 19.7% Step Time Lambda 212480000 4249600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99221e+03 1.19646e+04 1.62099e+01 5.15915e+01 -8.95405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41409e+04 -1.51246e+04 -1.23781e+05 3.07971e+04 -9.29843e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 5.78660e+01 2.02673e-04 DD step 212484999 load imb.: force 24.3% Step Time Lambda 212485000 4249700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18421e+03 1.17971e+04 3.22879e+01 4.81828e+01 -8.95262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34963e+04 -1.50399e+04 -1.23001e+05 3.07031e+04 -9.22976e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 -2.59420e+01 1.89181e-04 DD step 212489999 load imb.: force 20.8% Step Time Lambda 212490000 4249800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92179e+03 1.18299e+04 1.51275e+01 3.38179e+01 -8.89560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38093e+04 -1.49950e+04 -1.22960e+05 3.07611e+04 -9.21986e+04 Temperature Pressure (bar) Constr. rmsd 3.01277e+02 4.45767e+01 1.88876e-04 DD step 212494999 load imb.: force 22.8% Step Time Lambda 212495000 4249900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27635e+03 1.20054e+04 1.30557e+01 4.90433e+01 -8.91204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41938e+04 -1.52242e+04 -1.23195e+05 3.06021e+04 -9.25925e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 5.65962e+01 1.94432e-04 DD step 212499999 load imb.: force 23.3% Step Time Lambda 212500000 4250000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12624e+03 1.20394e+04 1.53652e+01 5.35379e+01 -8.92937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38612e+04 -1.50019e+04 -1.22922e+05 3.09135e+04 -9.20087e+04 Temperature Pressure (bar) Constr. rmsd 3.02770e+02 4.76581e+01 2.02701e-04 DD step 212504999 load imb.: force 24.1% Step Time Lambda 212505000 4250100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99873e+03 1.17325e+04 2.15840e+01 7.24874e+01 -8.92958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30949e+04 -1.47970e+04 -1.22362e+05 3.02887e+04 -9.20737e+04 Temperature Pressure (bar) Constr. rmsd 2.96650e+02 -2.07011e+01 1.80231e-04 DD step 212509999 load imb.: force 19.9% Step Time Lambda 212510000 4250200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93609e+03 1.16331e+04 1.52468e+01 5.56097e+01 -8.94460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33924e+04 -1.48035e+04 -1.23002e+05 3.05867e+04 -9.24153e+04 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -2.48413e+01 1.89571e-04 DD step 212514999 load imb.: force 22.2% Step Time Lambda 212515000 4250300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08414e+03 1.19948e+04 1.93781e+01 4.97749e+01 -9.01509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44348e+04 -1.50440e+04 -1.24482e+05 3.08749e+04 -9.36067e+04 Temperature Pressure (bar) Constr. rmsd 3.02392e+02 7.60268e+00 2.08025e-04 DD step 212519999 load imb.: force 20.7% Step Time Lambda 212520000 4250400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99938e+03 1.19540e+04 8.95874e+00 7.33207e+01 -8.94597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39676e+04 -1.51369e+04 -1.23529e+05 3.09330e+04 -9.25956e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 1.55430e+00 2.06348e-04 DD step 212524999 load imb.: force 21.6% Step Time Lambda 212525000 4250500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04261e+03 1.19266e+04 9.38860e+00 8.34457e+01 -8.85481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39248e+04 -1.51358e+04 -1.22547e+05 3.06101e+04 -9.19366e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 7.76009e+00 1.95427e-04 DD step 212529999 load imb.: force 20.0% Step Time Lambda 212530000 4250600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08876e+03 1.18550e+04 7.88555e+00 6.11117e+01 -8.84583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37554e+04 -1.49354e+04 -1.22136e+05 3.04683e+04 -9.16680e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 -4.89140e+01 1.94170e-04 DD step 212534999 load imb.: force 21.6% Step Time Lambda 212535000 4250700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95194e+03 1.16166e+04 2.56420e+01 7.53536e+01 -8.94632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44738e+04 -1.48465e+04 -1.24114e+05 3.05050e+04 -9.36089e+04 Temperature Pressure (bar) Constr. rmsd 2.98769e+02 1.36933e+02 1.99028e-04 DD step 212539999 load imb.: force 22.4% Step Time Lambda 212540000 4250800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04837e+03 1.18939e+04 1.62209e+01 6.72357e+01 -8.96172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37844e+04 -1.49425e+04 -1.23318e+05 3.11097e+04 -9.22086e+04 Temperature Pressure (bar) Constr. rmsd 3.04692e+02 -6.63694e+01 1.94433e-04 DD step 212544999 load imb.: force 26.0% Step Time Lambda 212545000 4250900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04149e+03 1.19505e+04 1.47814e+01 4.47786e+01 -8.87031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40606e+04 -1.50649e+04 -1.22777e+05 3.09365e+04 -9.18406e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 -2.49632e+01 2.08628e-04 DD step 212549999 load imb.: force 24.1% Step Time Lambda 212550000 4251000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00782e+03 1.19414e+04 1.61369e+01 3.97938e+01 -8.95411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41289e+04 -1.51534e+04 -1.23818e+05 3.05485e+04 -9.32697e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -8.08998e+01 1.96292e-04 DD step 212554999 load imb.: force 23.7% Step Time Lambda 212555000 4251100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05283e+03 1.19320e+04 1.75097e+01 6.47631e+01 -8.92784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37715e+04 -1.50570e+04 -1.23040e+05 3.08634e+04 -9.21763e+04 Temperature Pressure (bar) Constr. rmsd 3.02279e+02 -3.06617e+01 2.07054e-04 DD step 212559999 load imb.: force 20.1% Step Time Lambda 212560000 4251200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93400e+03 1.18543e+04 1.80968e+01 6.50985e+01 -8.91302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37032e+04 -1.48384e+04 -1.22800e+05 3.10252e+04 -9.17752e+04 Temperature Pressure (bar) Constr. rmsd 3.03864e+02 4.07911e+01 2.05890e-04 DD step 212564999 load imb.: force 20.5% Step Time Lambda 212565000 4251300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03300e+03 1.20042e+04 1.85660e+01 6.65544e+01 -8.90100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40557e+04 -1.50497e+04 -1.22993e+05 2.97063e+04 -9.32869e+04 Temperature Pressure (bar) Constr. rmsd 2.90946e+02 -7.24927e+01 1.88589e-04 DD step 212569999 load imb.: force 21.1% Step Time Lambda 212570000 4251400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92049e+03 1.18174e+04 1.47647e+01 6.90369e+01 -8.93131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34762e+04 -1.48846e+04 -1.22852e+05 3.08505e+04 -9.20016e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 -4.28392e+01 2.01865e-04 DD step 212574999 load imb.: force 25.8% Step Time Lambda 212575000 4251500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00739e+03 1.20194e+04 6.21926e+00 7.20936e+01 -8.97447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41348e+04 -1.50080e+04 -1.23782e+05 3.06881e+04 -9.30942e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 -1.26826e+02 2.01970e-04 DD step 212579999 load imb.: force 21.4% Step Time Lambda 212580000 4251600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95927e+03 1.18603e+04 5.26368e+00 7.99511e+01 -8.97773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37790e+04 -1.49661e+04 -1.23618e+05 3.00949e+04 -9.35227e+04 Temperature Pressure (bar) Constr. rmsd 2.94753e+02 6.72747e-02 1.94513e-04 DD step 212584999 load imb.: force 21.8% Step Time Lambda 212585000 4251700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04078e+03 1.19409e+04 1.34319e+01 4.52918e+01 -8.99664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35813e+04 -1.50493e+04 -1.23557e+05 3.02198e+04 -9.33368e+04 Temperature Pressure (bar) Constr. rmsd 2.95976e+02 9.37094e+00 1.86439e-04 DD step 212589999 load imb.: force 24.5% Step Time Lambda 212590000 4251800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10364e+03 1.19714e+04 9.94115e+00 7.21934e+01 -8.91010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41746e+04 -1.49494e+04 -1.23068e+05 3.07728e+04 -9.22950e+04 Temperature Pressure (bar) Constr. rmsd 3.01392e+02 1.11511e+02 1.93623e-04 DD step 212594999 load imb.: force 21.9% Step Time Lambda 212595000 4251900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06676e+03 1.17906e+04 6.91960e+00 5.58147e+01 -8.93688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41426e+04 -1.49884e+04 -1.23580e+05 3.04981e+04 -9.30816e+04 Temperature Pressure (bar) Constr. rmsd 2.98702e+02 6.57973e+01 1.96992e-04 DD step 212599999 load imb.: force 24.9% Step Time Lambda 212600000 4252000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12167e+03 1.18519e+04 2.33519e+01 4.29675e+01 -8.95191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36745e+04 -1.50354e+04 -1.23189e+05 3.06332e+04 -9.25559e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 -5.49754e+01 1.93667e-04 DD step 212604999 load imb.: force 19.1% Step Time Lambda 212605000 4252100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27410e+03 1.19089e+04 2.62446e+01 6.65745e+01 -8.94334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42684e+04 -1.52117e+04 -1.23638e+05 3.02113e+04 -9.34263e+04 Temperature Pressure (bar) Constr. rmsd 2.95893e+02 1.87178e+01 1.92123e-04 DD step 212609999 load imb.: force 22.8% Step Time Lambda 212610000 4252200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03687e+03 1.17296e+04 1.38582e+01 5.15225e+01 -8.93290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36817e+04 -1.48694e+04 -1.23048e+05 3.09510e+04 -9.20972e+04 Temperature Pressure (bar) Constr. rmsd 3.03138e+02 -3.16795e+01 1.94436e-04 DD step 212614999 load imb.: force 20.8% Step Time Lambda 212615000 4252300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05869e+03 1.18980e+04 1.61553e+01 6.28065e+01 -8.97632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35475e+04 -1.50566e+04 -1.23332e+05 3.10046e+04 -9.23271e+04 Temperature Pressure (bar) Constr. rmsd 3.03662e+02 -7.02822e+00 2.03500e-04 DD step 212619999 load imb.: force 23.0% Step Time Lambda 212620000 4252400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15379e+03 1.17400e+04 9.60361e+00 7.55488e+01 -8.89817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37337e+04 -1.49652e+04 -1.22702e+05 3.06616e+04 -9.20400e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 -1.94727e+01 1.91315e-04 DD step 212624999 load imb.: force 21.7% Step Time Lambda 212625000 4252500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95303e+03 1.18720e+04 2.19870e+01 3.63147e+01 -8.97901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37555e+04 -1.49420e+04 -1.23604e+05 3.07046e+04 -9.28997e+04 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 -3.30981e+01 1.90152e-04 DD step 212629999 load imb.: force 22.0% Step Time Lambda 212630000 4252600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16054e+03 1.19607e+04 9.23324e+00 6.54444e+01 -8.91874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43858e+04 -1.51617e+04 -1.23539e+05 3.05015e+04 -9.30374e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 -4.99076e+00 2.04342e-04 DD step 212634999 load imb.: force 21.5% Step Time Lambda 212635000 4252700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95349e+03 1.17268e+04 1.94009e+01 7.14328e+01 -8.87719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40272e+04 -1.50051e+04 -1.23033e+05 3.04107e+04 -9.26222e+04 Temperature Pressure (bar) Constr. rmsd 2.97846e+02 -1.53798e+02 1.95878e-04 DD step 212639999 load imb.: force 20.6% Step Time Lambda 212640000 4252800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05516e+03 1.17922e+04 8.47715e+00 6.36769e+01 -8.93139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34479e+04 -1.49238e+04 -1.22766e+05 3.09329e+04 -9.18333e+04 Temperature Pressure (bar) Constr. rmsd 3.02960e+02 1.44777e+01 1.99674e-04 DD step 212644999 load imb.: force 22.2% Step Time Lambda 212645000 4252900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03212e+03 1.18341e+04 1.40814e+01 6.58975e+01 -8.95419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34899e+04 -1.48912e+04 -1.22977e+05 3.06547e+04 -9.23221e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 -5.08960e+01 1.93429e-04 DD step 212649999 load imb.: force 20.1% Step Time Lambda 212650000 4253000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93482e+03 1.19597e+04 2.07690e+01 4.68199e+01 -8.95145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42376e+04 -1.50473e+04 -1.23837e+05 3.06407e+04 -9.31965e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 -8.49659e+01 1.93968e-04 DD step 212654999 load imb.: force 24.1% Step Time Lambda 212655000 4253100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23873e+03 1.18060e+04 2.07713e+01 5.03156e+01 -8.89025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39150e+04 -1.50302e+04 -1.22732e+05 3.11373e+04 -9.15946e+04 Temperature Pressure (bar) Constr. rmsd 3.04962e+02 4.61967e+01 2.02530e-04 DD step 212659999 load imb.: force 23.2% Step Time Lambda 212660000 4253200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86917e+03 1.18114e+04 2.18540e+01 6.15735e+01 -8.82554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44499e+04 -1.48950e+04 -1.22836e+05 3.09410e+04 -9.18953e+04 Temperature Pressure (bar) Constr. rmsd 3.03040e+02 -4.48497e+01 1.94631e-04 DD step 212664999 load imb.: force 23.3% Step Time Lambda 212665000 4253300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02890e+03 1.17575e+04 1.49485e+01 7.22158e+01 -8.93275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42893e+04 -1.50351e+04 -1.23778e+05 3.07376e+04 -9.30407e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 5.23806e+01 2.03098e-04 DD step 212669999 load imb.: force 23.4% Step Time Lambda 212670000 4253400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96816e+03 1.17814e+04 9.97400e+00 8.19356e+01 -8.93722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39862e+04 -1.48491e+04 -1.23366e+05 3.07643e+04 -9.26017e+04 Temperature Pressure (bar) Constr. rmsd 3.01309e+02 -5.39857e+01 2.03377e-04 DD step 212674999 load imb.: force 23.1% Step Time Lambda 212675000 4253500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04945e+03 1.17771e+04 1.97762e+01 3.84830e+01 -8.88660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41140e+04 -1.49238e+04 -1.23019e+05 3.06021e+04 -9.24170e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 1.41542e+02 1.95530e-04 DD step 212679999 load imb.: force 21.1% Step Time Lambda 212680000 4253600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85554e+03 1.17829e+04 2.04416e+01 5.08203e+01 -8.89231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41931e+04 -1.48999e+04 -1.23307e+05 3.05658e+04 -9.27407e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 1.24301e+02 1.92803e-04 Writing checkpoint, step 212683465 at Wed Apr 8 14:22:38 2015 DD step 212684999 load imb.: force 23.3% Step Time Lambda 212685000 4253700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10457e+03 1.16346e+04 1.71098e+01 6.60379e+01 -8.87666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38429e+04 -1.49830e+04 -1.22770e+05 3.02137e+04 -9.25564e+04 Temperature Pressure (bar) Constr. rmsd 2.95916e+02 -6.54501e+00 1.94384e-04 DD step 212689999 load imb.: force 20.9% Step Time Lambda 212690000 4253800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11831e+03 1.18685e+04 9.44071e+00 7.37929e+01 -8.92325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34214e+04 -1.49942e+04 -1.22578e+05 3.12450e+04 -9.13330e+04 Temperature Pressure (bar) Constr. rmsd 3.06017e+02 -5.11822e+01 1.94941e-04 DD step 212694999 load imb.: force 22.5% Step Time Lambda 212695000 4253900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00272e+03 1.17630e+04 1.62245e+01 5.91227e+01 -8.89490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37504e+04 -1.49547e+04 -1.22813e+05 3.06948e+04 -9.21182e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 -1.39076e+01 2.04906e-04 DD step 212699999 load imb.: force 21.9% Step Time Lambda 212700000 4254000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13940e+03 1.17611e+04 6.57067e+00 6.99824e+01 -8.88959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33476e+04 -1.49212e+04 -1.22188e+05 3.07169e+04 -9.14708e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 -1.66589e+01 2.01188e-04 DD step 212704999 load imb.: force 20.4% Step Time Lambda 212705000 4254100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84594e+03 1.19172e+04 9.82996e+00 5.03090e+01 -8.89069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39627e+04 -1.49776e+04 -1.23024e+05 3.01173e+04 -9.29068e+04 Temperature Pressure (bar) Constr. rmsd 2.94972e+02 -2.15918e+01 1.91585e-04 DD step 212709999 load imb.: force 19.4% Step Time Lambda 212710000 4254200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92897e+03 1.17558e+04 1.44498e+01 6.31427e+01 -8.93723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30716e+04 -1.48109e+04 -1.22493e+05 3.05687e+04 -9.19238e+04 Temperature Pressure (bar) Constr. rmsd 2.99394e+02 8.02853e+00 2.05961e-04 DD step 212714999 load imb.: force 21.8% Step Time Lambda 212715000 4254300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07588e+03 1.19226e+04 3.49096e+01 7.86908e+01 -8.92495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35186e+04 -1.51098e+04 -1.22766e+05 3.10213e+04 -9.17445e+04 Temperature Pressure (bar) Constr. rmsd 3.03826e+02 -9.25902e+01 1.95317e-04 DD step 212719999 load imb.: force 21.4% Step Time Lambda 212720000 4254400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99109e+03 1.17611e+04 1.94366e+01 6.16521e+01 -8.97708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34376e+04 -1.48375e+04 -1.23213e+05 3.08504e+04 -9.23621e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 5.39098e+01 2.08429e-04 DD step 212724999 load imb.: force 20.4% Step Time Lambda 212725000 4254500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11131e+03 1.19373e+04 1.04773e+01 5.55841e+01 -8.99420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40194e+04 -1.50469e+04 -1.23894e+05 3.04110e+04 -9.34827e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 6.07981e+01 2.07598e-04 DD step 212729999 load imb.: force 22.6% Step Time Lambda 212730000 4254600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95270e+03 1.18967e+04 2.50572e+01 5.74766e+01 -8.93332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38535e+04 -1.49446e+04 -1.23199e+05 3.05516e+04 -9.26478e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 -8.08269e+00 1.86621e-04 DD step 212734999 load imb.: force 19.8% Step Time Lambda 212735000 4254700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14147e+03 1.17355e+04 2.26070e+01 8.23845e+01 -8.91980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36116e+04 -1.49759e+04 -1.22804e+05 3.08889e+04 -9.19147e+04 Temperature Pressure (bar) Constr. rmsd 3.02529e+02 -7.91822e+01 1.90511e-04 DD step 212739999 load imb.: force 22.4% Step Time Lambda 212740000 4254800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22880e+03 1.20790e+04 2.07669e+01 6.25584e+01 -8.87695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42719e+04 -1.52234e+04 -1.22874e+05 3.06777e+04 -9.21961e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -7.37771e-01 1.88130e-04 DD step 212744999 load imb.: force 21.1% Step Time Lambda 212745000 4254900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01489e+03 1.18345e+04 1.80525e+01 6.13557e+01 -8.97541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42486e+04 -1.50662e+04 -1.24140e+05 3.08536e+04 -9.32865e+04 Temperature Pressure (bar) Constr. rmsd 3.02184e+02 5.93741e+01 1.98297e-04 DD step 212749999 load imb.: force 20.5% Step Time Lambda 212750000 4255000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96717e+03 1.18390e+04 3.25331e+01 6.41834e+01 -8.94475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35924e+04 -1.48278e+04 -1.22965e+05 3.10262e+04 -9.19386e+04 Temperature Pressure (bar) Constr. rmsd 3.03874e+02 -5.02911e+00 1.95036e-04 DD step 212754999 load imb.: force 21.5% Step Time Lambda 212755000 4255100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03200e+03 1.21779e+04 2.88386e+01 6.51278e+01 -8.94112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39784e+04 -1.52215e+04 -1.23307e+05 3.02108e+04 -9.30965e+04 Temperature Pressure (bar) Constr. rmsd 2.95888e+02 -1.29108e+01 2.11309e-04 DD step 212759999 load imb.: force 19.9% Step Time Lambda 212760000 4255200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90074e+03 1.17435e+04 1.49607e+01 7.60362e+01 -8.90300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36871e+04 -1.49046e+04 -1.22886e+05 3.08271e+04 -9.20594e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 -6.21664e+01 2.12854e-04 DD step 212764999 load imb.: force 24.7% Step Time Lambda 212765000 4255300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06285e+03 1.18589e+04 9.98417e+00 4.14060e+01 -8.89704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38687e+04 -1.48718e+04 -1.22738e+05 3.02985e+04 -9.24392e+04 Temperature Pressure (bar) Constr. rmsd 2.96747e+02 3.21493e+01 1.98305e-04 DD step 212769999 load imb.: force 22.7% Step Time Lambda 212770000 4255400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10125e+03 1.21477e+04 5.90939e+00 4.85055e+01 -8.89181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48346e+04 -1.51456e+04 -1.23595e+05 3.04616e+04 -9.31334e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 7.50008e+01 2.01989e-04 DD step 212774999 load imb.: force 23.3% Step Time Lambda 212775000 4255500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16806e+03 1.18447e+04 1.99389e+01 4.97410e+01 -8.93904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34371e+04 -1.49698e+04 -1.22715e+05 3.08081e+04 -9.19068e+04 Temperature Pressure (bar) Constr. rmsd 3.01738e+02 -2.54142e+01 1.90652e-04 DD step 212779999 load imb.: force 22.4% Step Time Lambda 212780000 4255600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13782e+03 1.21012e+04 2.07427e+01 7.16083e+01 -8.94573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37904e+04 -1.50294e+04 -1.22946e+05 3.03847e+04 -9.25611e+04 Temperature Pressure (bar) Constr. rmsd 2.97591e+02 2.71730e+01 1.97463e-04 DD step 212784999 load imb.: force 21.3% Step Time Lambda 212785000 4255700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05132e+03 1.21312e+04 1.42174e+01 6.95086e+01 -8.86118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41808e+04 -1.51850e+04 -1.22711e+05 3.06255e+04 -9.20859e+04 Temperature Pressure (bar) Constr. rmsd 2.99949e+02 -4.63506e+01 2.05438e-04 DD step 212789999 load imb.: force 23.2% Step Time Lambda 212790000 4255800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12632e+03 1.20463e+04 1.13565e+01 5.34899e+01 -8.96594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41969e+04 -1.51618e+04 -1.23781e+05 3.11297e+04 -9.26510e+04 Temperature Pressure (bar) Constr. rmsd 3.04887e+02 -3.96524e+01 2.04114e-04 DD step 212794999 load imb.: force 18.9% Step Time Lambda 212795000 4255900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16231e+03 1.18590e+04 2.50354e+01 4.37014e+01 -8.93618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35913e+04 -1.50605e+04 -1.22924e+05 3.01052e+04 -9.28183e+04 Temperature Pressure (bar) Constr. rmsd 2.94854e+02 4.42630e+01 2.03363e-04 DD step 212799999 load imb.: force 21.7% Step Time Lambda 212800000 4256000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31253e+03 1.18410e+04 1.13755e+01 5.32813e+01 -8.90752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40971e+04 -1.51346e+04 -1.23089e+05 3.02896e+04 -9.27991e+04 Temperature Pressure (bar) Constr. rmsd 2.96660e+02 5.33447e+01 2.00741e-04 DD step 212804999 load imb.: force 22.8% Step Time Lambda 212805000 4256100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12987e+03 1.19610e+04 2.31065e+01 5.05087e+01 -8.97633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43380e+04 -1.50662e+04 -1.24003e+05 3.05706e+04 -9.34325e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 5.33674e+01 2.06626e-04 DD step 212809999 load imb.: force 22.6% Step Time Lambda 212810000 4256200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28010e+03 1.17794e+04 1.59842e+01 5.48677e+01 -9.00229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33476e+04 -1.50264e+04 -1.23267e+05 3.02004e+04 -9.30661e+04 Temperature Pressure (bar) Constr. rmsd 2.95786e+02 6.86925e+01 1.89317e-04 DD step 212814999 load imb.: force 24.4% Step Time Lambda 212815000 4256300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10365e+03 1.17414e+04 1.21492e+01 5.14231e+01 -8.92576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45439e+04 -1.50290e+04 -1.23922e+05 3.09670e+04 -9.29548e+04 Temperature Pressure (bar) Constr. rmsd 3.03294e+02 7.18443e+01 2.10171e-04 DD step 212819999 load imb.: force 24.6% Step Time Lambda 212820000 4256400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01229e+03 1.20206e+04 2.19570e+01 6.61887e+01 -8.87950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45280e+04 -1.51756e+04 -1.23378e+05 3.05180e+04 -9.28595e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 2.52734e-01 1.90477e-04 DD step 212824999 load imb.: force 22.8% Step Time Lambda 212825000 4256500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90911e+03 1.19679e+04 7.30392e+00 6.04862e+01 -8.89255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39958e+04 -1.49455e+04 -1.22922e+05 3.04866e+04 -9.24353e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 -8.12228e+00 1.89419e-04 DD step 212829999 load imb.: force 21.8% Step Time Lambda 212830000 4256600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20389e+03 1.18514e+04 6.31672e+00 6.17097e+01 -8.88363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38272e+04 -1.50034e+04 -1.22544e+05 3.04607e+04 -9.20830e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 7.97423e+01 1.90805e-04 DD step 212834999 load imb.: force 20.9% Step Time Lambda 212835000 4256700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15765e+03 1.17917e+04 1.36230e+01 5.37636e+01 -8.93717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45267e+04 -1.49623e+04 -1.23844e+05 3.09035e+04 -9.29405e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 6.71487e+01 1.96612e-04 DD step 212839999 load imb.: force 22.8% Step Time Lambda 212840000 4256800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17397e+03 1.19634e+04 2.79160e+01 7.29148e+01 -8.94217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32019e+04 -1.50815e+04 -1.22467e+05 3.06812e+04 -9.17857e+04 Temperature Pressure (bar) Constr. rmsd 3.00495e+02 -6.27625e+01 1.95601e-04 DD step 212844999 load imb.: force 20.9% Step Time Lambda 212845000 4256900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97144e+03 1.19708e+04 8.26023e+00 6.44954e+01 -8.90685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41877e+04 -1.49591e+04 -1.23200e+05 3.05600e+04 -9.26402e+04 Temperature Pressure (bar) Constr. rmsd 2.99308e+02 4.48389e+01 1.93963e-04 DD step 212849999 load imb.: force 23.2% Step Time Lambda 212850000 4257000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98123e+03 1.19289e+04 1.40742e+01 7.82429e+01 -8.94642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34666e+04 -1.50261e+04 -1.22954e+05 3.08745e+04 -9.20800e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 4.93854e+01 1.99234e-04 DD step 212854999 load imb.: force 21.3% Step Time Lambda 212855000 4257100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01850e+03 1.18228e+04 1.43302e+01 6.40272e+01 -8.90708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41014e+04 -1.49959e+04 -1.23248e+05 3.08975e+04 -9.23510e+04 Temperature Pressure (bar) Constr. rmsd 3.02614e+02 7.07075e+01 2.06950e-04 DD step 212859999 load imb.: force 21.7% Step Time Lambda 212860000 4257200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07255e+03 1.18360e+04 1.60394e+01 4.60304e+01 -8.90651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35990e+04 -1.49505e+04 -1.22644e+05 3.01993e+04 -9.24447e+04 Temperature Pressure (bar) Constr. rmsd 2.95775e+02 6.61163e-01 1.89975e-04 DD step 212864999 load imb.: force 22.4% Step Time Lambda 212865000 4257300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94402e+03 1.19481e+04 1.54650e+01 3.89392e+01 -8.91656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40012e+04 -1.50312e+04 -1.23251e+05 3.07254e+04 -9.25261e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 4.05089e+01 1.92347e-04 DD step 212869999 load imb.: force 22.5% Step Time Lambda 212870000 4257400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08538e+03 1.19698e+04 1.63589e+01 6.85941e+01 -8.88372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46603e+04 -1.51548e+04 -1.23512e+05 3.03934e+04 -9.31188e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 -4.81522e+01 2.06309e-04 DD step 212874999 load imb.: force 22.9% Step Time Lambda 212875000 4257500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97217e+03 1.19444e+04 2.18536e+01 5.47198e+01 -8.86496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43857e+04 -1.50275e+04 -1.23070e+05 3.07548e+04 -9.23148e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 5.78050e+00 1.99249e-04 DD step 212879999 load imb.: force 21.1% Step Time Lambda 212880000 4257600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95099e+03 1.20274e+04 1.87245e+01 5.71483e+01 -8.85739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44132e+04 -1.50411e+04 -1.22974e+05 3.04501e+04 -9.25239e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 4.38336e+01 1.77426e-04 DD step 212884999 load imb.: force 24.6% Step Time Lambda 212885000 4257700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07351e+03 1.19931e+04 1.19872e+01 6.52194e+01 -8.88387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44922e+04 -1.50689e+04 -1.23256e+05 3.08606e+04 -9.23953e+04 Temperature Pressure (bar) Constr. rmsd 3.02252e+02 -4.96650e+01 1.99943e-04 DD step 212889999 load imb.: force 20.2% Step Time Lambda 212890000 4257800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04859e+03 1.20633e+04 1.04945e+01 4.82403e+01 -8.89790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36615e+04 -1.51105e+04 -1.22580e+05 3.11349e+04 -9.14454e+04 Temperature Pressure (bar) Constr. rmsd 3.04939e+02 2.04416e+01 1.99341e-04 DD step 212894999 load imb.: force 21.2% Step Time Lambda 212895000 4257900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99467e+03 1.19312e+04 1.08659e+01 5.25645e+01 -8.90876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39240e+04 -1.50379e+04 -1.23060e+05 3.05107e+04 -9.25496e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 1.69051e+00 1.94942e-04 DD step 212899999 load imb.: force 23.4% Step Time Lambda 212900000 4258000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86031e+03 1.19327e+04 1.57113e+01 5.66828e+01 -8.94781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38580e+04 -1.49570e+04 -1.23428e+05 3.03913e+04 -9.30363e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 2.33637e+00 1.86865e-04 DD step 212904999 load imb.: force 23.5% Step Time Lambda 212905000 4258100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82167e+03 1.18698e+04 2.56244e+01 6.71812e+01 -9.01232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40288e+04 -1.48765e+04 -1.24244e+05 3.07977e+04 -9.34465e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 -8.03446e+01 2.02472e-04 DD step 212909999 load imb.: force 20.9% Step Time Lambda 212910000 4258200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16125e+03 1.17268e+04 1.76363e+01 5.60820e+01 -8.90413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41960e+04 -1.50591e+04 -1.23335e+05 3.04328e+04 -9.29018e+04 Temperature Pressure (bar) Constr. rmsd 2.98062e+02 -8.02498e+01 2.04694e-04 DD step 212914999 load imb.: force 21.7% Step Time Lambda 212915000 4258300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06349e+03 1.19699e+04 2.03163e+01 4.28644e+01 -8.87537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44315e+04 -1.50918e+04 -1.23180e+05 3.02251e+04 -9.29553e+04 Temperature Pressure (bar) Constr. rmsd 2.96028e+02 4.92157e+01 2.01291e-04 DD step 212919999 load imb.: force 23.0% Step Time Lambda 212920000 4258400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07769e+03 1.20583e+04 1.38280e+01 6.70607e+01 -8.91701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43080e+04 -1.50774e+04 -1.23339e+05 3.05426e+04 -9.27960e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 5.36127e+01 2.06369e-04 DD step 212924999 load imb.: force 21.4% Step Time Lambda 212925000 4258500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15573e+03 1.19143e+04 2.16967e+01 7.32349e+01 -8.94915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33433e+04 -1.48894e+04 -1.22559e+05 3.06588e+04 -9.19004e+04 Temperature Pressure (bar) Constr. rmsd 3.00276e+02 -5.24655e+01 1.97051e-04 DD step 212929999 load imb.: force 20.7% Step Time Lambda 212930000 4258600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12879e+03 1.18521e+04 2.36977e+01 6.24333e+01 -8.94162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41829e+04 -1.49756e+04 -1.23508e+05 3.07420e+04 -9.27656e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -6.44339e+01 1.99783e-04 DD step 212934999 load imb.: force 20.2% Step Time Lambda 212935000 4258700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97042e+03 1.21136e+04 2.08343e+01 5.51082e+01 -8.89677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42118e+04 -1.50017e+04 -1.23021e+05 3.07388e+04 -9.22825e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 -3.44452e+01 2.02225e-04 DD step 212939999 load imb.: force 20.0% Step Time Lambda 212940000 4258800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12813e+03 1.18992e+04 1.83646e+01 5.83817e+01 -8.88987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42147e+04 -1.50005e+04 -1.23010e+05 3.07177e+04 -9.22921e+04 Temperature Pressure (bar) Constr. rmsd 3.00853e+02 8.17249e+01 2.03053e-04 DD step 212944999 load imb.: force 23.9% Step Time Lambda 212945000 4258900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89169e+03 1.20331e+04 1.41147e+01 5.47048e+01 -8.86349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40895e+04 -1.50195e+04 -1.22750e+05 3.06028e+04 -9.21474e+04 Temperature Pressure (bar) Constr. rmsd 2.99727e+02 -5.94622e+00 2.01396e-04 DD step 212949999 load imb.: force 21.0% Step Time Lambda 212950000 4259000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05842e+03 1.17593e+04 2.62841e+01 4.77182e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40086e+04 -1.51372e+04 -1.23504e+05 3.04701e+04 -9.30337e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 -1.93061e+01 1.88511e-04 DD step 212954999 load imb.: force 23.5% Step Time Lambda 212955000 4259100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11194e+03 1.19499e+04 3.41034e+01 4.85812e+01 -8.93319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43540e+04 -1.50415e+04 -1.23583e+05 3.04071e+04 -9.31758e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 4.93259e+00 1.88073e-04 DD step 212959999 load imb.: force 19.7% Step Time Lambda 212960000 4259200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96271e+03 1.19231e+04 2.75740e+01 6.93333e+01 -8.93591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41864e+04 -1.49424e+04 -1.23505e+05 3.03946e+04 -9.31106e+04 Temperature Pressure (bar) Constr. rmsd 2.97688e+02 3.29323e+01 1.97672e-04 DD step 212964999 load imb.: force 20.4% Step Time Lambda 212965000 4259300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21642e+03 1.18243e+04 2.93558e+01 5.51464e+01 -8.91891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41370e+04 -1.49872e+04 -1.23188e+05 3.06347e+04 -9.25535e+04 Temperature Pressure (bar) Constr. rmsd 3.00040e+02 -2.61463e+01 2.00088e-04 DD step 212969999 load imb.: force 24.7% Step Time Lambda 212970000 4259400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25183e+03 1.18281e+04 2.53177e+01 5.14403e+01 -8.95097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41965e+04 -1.51623e+04 -1.23712e+05 3.08215e+04 -9.28904e+04 Temperature Pressure (bar) Constr. rmsd 3.01869e+02 7.42075e+01 2.12680e-04 DD step 212974999 load imb.: force 21.8% Step Time Lambda 212975000 4259500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12557e+03 1.18783e+04 9.74374e+00 4.56165e+01 -8.92908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42925e+04 -1.51635e+04 -1.23688e+05 3.07300e+04 -9.29577e+04 Temperature Pressure (bar) Constr. rmsd 3.00973e+02 -2.52644e+01 1.97736e-04 DD step 212979999 load imb.: force 20.8% Step Time Lambda 212980000 4259600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05957e+03 1.17535e+04 3.87543e+01 4.96958e+01 -8.93553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38212e+04 -1.50459e+04 -1.23321e+05 3.04983e+04 -9.28225e+04 Temperature Pressure (bar) Constr. rmsd 2.98704e+02 1.14259e+02 1.93654e-04 DD step 212984999 load imb.: force 19.5% Step Time Lambda 212985000 4259700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43838e+03 1.19295e+04 2.70242e+01 6.63451e+01 -8.93916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40858e+04 -1.51012e+04 -1.23117e+05 3.06773e+04 -9.24401e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 6.70169e+01 1.99545e-04 DD step 212989999 load imb.: force 24.6% Step Time Lambda 212990000 4259800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89157e+03 1.20571e+04 3.33086e+01 5.66216e+01 -8.86532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43830e+04 -1.51045e+04 -1.23102e+05 3.09319e+04 -9.21702e+04 Temperature Pressure (bar) Constr. rmsd 3.02950e+02 2.01626e+01 1.99151e-04 DD step 212994999 load imb.: force 22.5% Step Time Lambda 212995000 4259900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94091e+03 1.18236e+04 2.12626e+01 6.47400e+01 -8.91694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45863e+04 -1.50789e+04 -1.23984e+05 3.06227e+04 -9.33614e+04 Temperature Pressure (bar) Constr. rmsd 2.99922e+02 3.57790e+01 1.98830e-04 DD step 212999999 load imb.: force 25.5% Step Time Lambda 213000000 4260000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03628e+03 1.17682e+04 2.06460e+01 7.27878e+01 -8.94885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42215e+04 -1.49837e+04 -1.23796e+05 3.05982e+04 -9.31977e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 4.72233e+01 1.92683e-04 DD step 213004999 load imb.: force 22.3% Step Time Lambda 213005000 4260100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20116e+03 1.18553e+04 1.94662e+01 4.97735e+01 -8.95347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38628e+04 -1.51617e+04 -1.23434e+05 3.03259e+04 -9.31076e+04 Temperature Pressure (bar) Constr. rmsd 2.97016e+02 -9.37266e+00 1.92946e-04 DD step 213009999 load imb.: force 22.6% Step Time Lambda 213010000 4260200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13274e+03 1.20156e+04 2.26004e+01 4.99967e+01 -8.92885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37967e+04 -1.51552e+04 -1.23019e+05 3.05191e+04 -9.25004e+04 Temperature Pressure (bar) Constr. rmsd 2.98907e+02 -7.25683e+00 1.95751e-04 DD step 213014999 load imb.: force 21.2% Step Time Lambda 213015000 4260300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14856e+03 1.17800e+04 1.69930e+01 5.31180e+01 -8.96214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35522e+04 -1.50682e+04 -1.23243e+05 3.05883e+04 -9.26548e+04 Temperature Pressure (bar) Constr. rmsd 2.99585e+02 -5.03050e+01 2.03998e-04 DD step 213019999 load imb.: force 26.7% Step Time Lambda 213020000 4260400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12653e+03 1.19011e+04 2.42648e+01 6.43077e+01 -8.94853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43671e+04 -1.49802e+04 -1.23716e+05 3.05264e+04 -9.31900e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -1.73846e+01 1.99745e-04 DD step 213024999 load imb.: force 23.6% Step Time Lambda 213025000 4260500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15935e+03 1.18829e+04 2.51863e+01 5.49977e+01 -8.94561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39089e+04 -1.50633e+04 -1.23306e+05 3.05241e+04 -9.27817e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 5.80198e+01 2.14141e-04 DD step 213029999 load imb.: force 22.4% Step Time Lambda 213030000 4260600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00218e+03 1.18419e+04 9.61405e+00 7.45342e+01 -8.92419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40405e+04 -1.50383e+04 -1.23393e+05 3.02001e+04 -9.31925e+04 Temperature Pressure (bar) Constr. rmsd 2.95783e+02 -1.18503e+01 1.94440e-04 DD step 213034999 load imb.: force 25.1% Step Time Lambda 213035000 4260700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01758e+03 1.19262e+04 1.97188e+01 9.46936e+01 -8.96490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44081e+04 -1.51205e+04 -1.24119e+05 3.12662e+04 -9.28531e+04 Temperature Pressure (bar) Constr. rmsd 3.06225e+02 -4.01367e+01 1.96644e-04 DD step 213039999 load imb.: force 21.3% Step Time Lambda 213040000 4260800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93754e+03 1.20108e+04 1.91041e+01 5.51086e+01 -8.87360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43446e+04 -1.52402e+04 -1.23298e+05 3.04503e+04 -9.28480e+04 Temperature Pressure (bar) Constr. rmsd 2.98234e+02 -2.01396e+01 1.97756e-04 DD step 213044999 load imb.: force 21.2% Step Time Lambda 213045000 4260900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04580e+03 1.19232e+04 1.78394e+01 5.53381e+01 -8.93570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38832e+04 -1.51131e+04 -1.23311e+05 3.12095e+04 -9.21017e+04 Temperature Pressure (bar) Constr. rmsd 3.05669e+02 8.44629e+01 2.10870e-04 DD step 213049999 load imb.: force 22.6% Step Time Lambda 213050000 4261000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92467e+03 1.19324e+04 1.45452e+01 8.64838e+01 -8.88177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40441e+04 -1.50911e+04 -1.22995e+05 3.12803e+04 -9.17146e+04 Temperature Pressure (bar) Constr. rmsd 3.06362e+02 9.67759e+00 2.00513e-04 DD step 213054999 load imb.: force 21.0% Step Time Lambda 213055000 4261100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05546e+03 1.18068e+04 7.85989e+00 6.23986e+01 -8.90765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41722e+04 -1.49974e+04 -1.23314e+05 3.07340e+04 -9.25795e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 -2.72517e+01 2.09122e-04 DD step 213059999 load imb.: force 22.0% Step Time Lambda 213060000 4261200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15523e+03 1.18381e+04 1.68344e+01 6.97652e+01 -8.91950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38008e+04 -1.50621e+04 -1.22978e+05 3.02833e+04 -9.26947e+04 Temperature Pressure (bar) Constr. rmsd 2.96598e+02 -2.96876e+01 1.93708e-04 DD step 213064999 load imb.: force 22.1% Step Time Lambda 213065000 4261300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85137e+03 1.17050e+04 3.30113e+01 5.47707e+01 -8.92912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37573e+04 -1.48658e+04 -1.23270e+05 3.06381e+04 -9.26320e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 -1.19868e+02 1.90273e-04 DD step 213069999 load imb.: force 25.2% Step Time Lambda 213070000 4261400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97126e+03 1.22429e+04 1.66652e+01 5.46460e+01 -8.90759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42422e+04 -1.50963e+04 -1.23129e+05 3.07095e+04 -9.24195e+04 Temperature Pressure (bar) Constr. rmsd 3.00772e+02 -2.39194e+01 1.99299e-04 DD step 213074999 load imb.: force 20.9% Step Time Lambda 213075000 4261500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73477e+03 1.16443e+04 1.15201e+01 4.70751e+01 -8.88509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34856e+04 -1.47833e+04 -1.22682e+05 3.12264e+04 -9.14558e+04 Temperature Pressure (bar) Constr. rmsd 3.05835e+02 -3.25330e+01 2.16993e-04 DD step 213079999 load imb.: force 22.5% Step Time Lambda 213080000 4261600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15388e+03 1.18730e+04 1.22260e+01 4.96724e+01 -8.93538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36773e+04 -1.50653e+04 -1.23008e+05 3.01634e+04 -9.28443e+04 Temperature Pressure (bar) Constr. rmsd 2.95423e+02 -4.58990e+01 1.92386e-04 DD step 213084999 load imb.: force 24.6% Step Time Lambda 213085000 4261700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07426e+03 1.18849e+04 1.15170e+01 4.92419e+01 -8.91411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36769e+04 -1.50812e+04 -1.22879e+05 3.05963e+04 -9.22830e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -1.05355e+02 2.04711e-04 DD step 213089999 load imb.: force 20.9% Step Time Lambda 213090000 4261800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13658e+03 1.20411e+04 8.61561e+00 6.09058e+01 -8.94305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44806e+04 -1.52021e+04 -1.23866e+05 3.05019e+04 -9.33641e+04 Temperature Pressure (bar) Constr. rmsd 2.98739e+02 3.58469e+01 1.98080e-04 DD step 213094999 load imb.: force 26.7% Step Time Lambda 213095000 4261900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97403e+03 1.16819e+04 1.04584e+01 6.33836e+01 -8.92176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41428e+04 -1.50999e+04 -1.23731e+05 3.02849e+04 -9.34456e+04 Temperature Pressure (bar) Constr. rmsd 2.96614e+02 -1.13693e+02 1.99382e-04 DD step 213099999 load imb.: force 24.6% Step Time Lambda 213100000 4262000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06460e+03 1.18500e+04 1.81852e+01 4.57502e+01 -8.94079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36917e+04 -1.50294e+04 -1.23150e+05 3.07226e+04 -9.24279e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 1.95326e+01 1.97285e-04 DD step 213104999 load imb.: force 24.6% Step Time Lambda 213105000 4262100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88606e+03 1.19555e+04 1.57964e+01 4.49701e+01 -8.89474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38010e+04 -1.50689e+04 -1.22915e+05 3.07209e+04 -9.21940e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 -7.26783e+01 2.01143e-04 DD step 213109999 load imb.: force 23.5% Step Time Lambda 213110000 4262200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96383e+03 1.18928e+04 2.15390e+01 6.32906e+01 -8.92108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38603e+04 -1.49478e+04 -1.23078e+05 3.04578e+04 -9.26197e+04 Temperature Pressure (bar) Constr. rmsd 2.98307e+02 8.40487e+01 1.91607e-04 DD step 213114999 load imb.: force 21.8% Step Time Lambda 213115000 4262300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82671e+03 1.19684e+04 8.92252e+00 6.22061e+01 -8.90144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38195e+04 -1.48353e+04 -1.22803e+05 3.06538e+04 -9.21492e+04 Temperature Pressure (bar) Constr. rmsd 3.00227e+02 -8.69204e+01 2.08208e-04 DD step 213119999 load imb.: force 22.4% Step Time Lambda 213120000 4262400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89592e+03 1.17649e+04 3.05384e+01 5.83241e+01 -8.93766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34542e+04 -1.49173e+04 -1.22998e+05 3.07629e+04 -9.22356e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 3.63790e+00 1.97680e-04 DD step 213124999 load imb.: force 23.2% Step Time Lambda 213125000 4262500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95831e+03 1.17948e+04 1.84919e+01 3.94769e+01 -8.89224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37752e+04 -1.49515e+04 -1.22838e+05 3.06604e+04 -9.21776e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 9.06046e+00 2.01824e-04 DD step 213129999 load imb.: force 21.6% Step Time Lambda 213130000 4262600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04599e+03 1.18340e+04 1.99333e+01 7.01922e+01 -8.95474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38892e+04 -1.49967e+04 -1.23463e+05 3.02980e+04 -9.31651e+04 Temperature Pressure (bar) Constr. rmsd 2.96742e+02 -2.07347e+01 1.91497e-04 DD step 213134999 load imb.: force 19.2% Step Time Lambda 213135000 4262700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13272e+03 1.19900e+04 2.22688e+01 4.34614e+01 -8.93536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40752e+04 -1.51934e+04 -1.23434e+05 3.09385e+04 -9.24953e+04 Temperature Pressure (bar) Constr. rmsd 3.03015e+02 -6.69257e+01 1.90474e-04 DD step 213139999 load imb.: force 21.6% Step Time Lambda 213140000 4262800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02285e+03 1.20364e+04 8.48080e+00 6.75557e+01 -8.93951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39189e+04 -1.50831e+04 -1.23262e+05 3.12864e+04 -9.19755e+04 Temperature Pressure (bar) Constr. rmsd 3.06422e+02 -3.03741e+01 1.99140e-04 Writing checkpoint, step 213141080 at Wed Apr 8 14:37:38 2015 DD step 213144999 load imb.: force 22.8% Step Time Lambda 213145000 4262900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97438e+03 1.17817e+04 2.16029e+01 5.80860e+01 -8.93757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42042e+04 -1.48411e+04 -1.23585e+05 3.03479e+04 -9.32374e+04 Temperature Pressure (bar) Constr. rmsd 2.97231e+02 -4.76725e+01 1.98608e-04 DD step 213149999 load imb.: force 24.8% Step Time Lambda 213150000 4263000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05714e+03 1.20665e+04 1.70606e+01 5.41457e+01 -8.88483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43110e+04 -1.51821e+04 -1.23147e+05 3.08344e+04 -9.23122e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 -3.10434e+01 1.96759e-04 DD step 213154999 load imb.: force 21.7% Step Time Lambda 213155000 4263100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92510e+03 1.17699e+04 1.26436e+01 6.41467e+01 -8.93417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41230e+04 -1.49127e+04 -1.23606e+05 3.12121e+04 -9.23935e+04 Temperature Pressure (bar) Constr. rmsd 3.05694e+02 -3.56095e+01 2.06089e-04 DD step 213159999 load imb.: force 20.2% Step Time Lambda 213160000 4263200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24892e+03 1.17634e+04 1.92374e+01 6.93445e+01 -8.95669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36848e+04 -1.50239e+04 -1.23175e+05 3.02838e+04 -9.28909e+04 Temperature Pressure (bar) Constr. rmsd 2.96603e+02 -5.98882e+01 1.92132e-04 DD step 213164999 load imb.: force 23.4% Step Time Lambda 213165000 4263300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22522e+03 1.17959e+04 1.98628e+01 4.26734e+01 -8.95676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40986e+04 -1.51120e+04 -1.23695e+05 3.07051e+04 -9.29895e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 5.10447e+01 1.99377e-04 DD step 213169999 load imb.: force 21.8% Step Time Lambda 213170000 4263400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04562e+03 1.19085e+04 3.45382e+01 5.58722e+01 -8.94833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39143e+04 -1.50795e+04 -1.23433e+05 3.11781e+04 -9.22544e+04 Temperature Pressure (bar) Constr. rmsd 3.05362e+02 9.62665e+01 1.97385e-04 DD step 213174999 load imb.: force 21.3% Step Time Lambda 213175000 4263500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09104e+03 1.20646e+04 1.58435e+01 6.15146e+01 -8.91693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41016e+04 -1.50121e+04 -1.23050e+05 3.05931e+04 -9.24569e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 -2.80147e+01 2.03983e-04 DD step 213179999 load imb.: force 23.2% Step Time Lambda 213180000 4263600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76282e+03 1.18739e+04 1.71129e+01 5.65733e+01 -8.94530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43387e+04 -1.49342e+04 -1.24016e+05 3.06999e+04 -9.33156e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 7.01521e+01 1.92031e-04 DD step 213184999 load imb.: force 22.1% Step Time Lambda 213185000 4263700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95383e+03 1.19987e+04 1.13524e+01 4.89763e+01 -8.88067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42133e+04 -1.50333e+04 -1.23040e+05 3.06776e+04 -9.23628e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 1.91030e+01 2.06119e-04 DD step 213189999 load imb.: force 21.4% Step Time Lambda 213190000 4263800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19087e+03 1.19271e+04 6.33666e+00 6.66437e+01 -8.93589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41299e+04 -1.52099e+04 -1.23508e+05 3.04614e+04 -9.30464e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 1.42309e+01 1.97407e-04 DD step 213194999 load imb.: force 19.4% Step Time Lambda 213195000 4263900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86144e+03 1.18944e+04 2.10897e+01 4.74256e+01 -8.92796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40240e+04 -1.49549e+04 -1.23434e+05 3.11976e+04 -9.22365e+04 Temperature Pressure (bar) Constr. rmsd 3.05553e+02 -2.83843e+01 1.94727e-04 DD step 213199999 load imb.: force 22.0% Step Time Lambda 213200000 4264000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20733e+03 1.15374e+04 1.69551e+01 5.05277e+01 -8.90648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36541e+04 -1.48985e+04 -1.22805e+05 3.07335e+04 -9.20716e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 8.70626e+01 2.00650e-04 DD step 213204999 load imb.: force 21.8% Step Time Lambda 213205000 4264100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93562e+03 1.21354e+04 1.80650e+01 5.02763e+01 -8.91243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40510e+04 -1.50759e+04 -1.23112e+05 3.01148e+04 -9.29971e+04 Temperature Pressure (bar) Constr. rmsd 2.94948e+02 2.15803e+01 1.94305e-04 DD step 213209999 load imb.: force 22.8% Step Time Lambda 213210000 4264200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99467e+03 1.17530e+04 1.22209e+01 5.34515e+01 -8.98171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37271e+04 -1.49183e+04 -1.23649e+05 3.05827e+04 -9.30664e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 -1.24195e+01 1.97331e-04 DD step 213214999 load imb.: force 23.4% Step Time Lambda 213215000 4264300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92354e+03 1.17598e+04 1.17332e+01 6.13913e+01 -8.94146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36852e+04 -1.49849e+04 -1.23328e+05 3.09155e+04 -9.24127e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 2.92123e+01 1.99921e-04 DD step 213219999 load imb.: force 20.0% Step Time Lambda 213220000 4264400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06148e+03 1.20900e+04 2.20721e+01 5.85160e+01 -8.92198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47322e+04 -1.50755e+04 -1.23795e+05 3.04254e+04 -9.33700e+04 Temperature Pressure (bar) Constr. rmsd 2.97990e+02 1.44731e+01 2.11012e-04 DD step 213224999 load imb.: force 23.8% Step Time Lambda 213225000 4264500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95869e+03 1.17603e+04 1.44648e+01 6.58770e+01 -8.97406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.50035e+04 -1.23820e+05 3.06701e+04 -9.31501e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 1.19770e+02 2.04389e-04 DD step 213229999 load imb.: force 21.1% Step Time Lambda 213230000 4264600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93955e+03 1.16872e+04 1.61349e+01 6.19307e+01 -8.89334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32981e+04 -1.48676e+04 -1.22394e+05 3.08376e+04 -9.15566e+04 Temperature Pressure (bar) Constr. rmsd 3.02027e+02 -5.47949e+01 2.05031e-04 DD step 213234999 load imb.: force 25.6% Step Time Lambda 213235000 4264700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96868e+03 1.20313e+04 2.02651e+01 5.51833e+01 -8.89750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42652e+04 -1.51114e+04 -1.23276e+05 3.07366e+04 -9.25397e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 -1.48580e+01 1.91984e-04 DD step 213239999 load imb.: force 21.3% Step Time Lambda 213240000 4264800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03323e+03 1.18960e+04 1.35374e+01 5.50973e+01 -8.88101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38498e+04 -1.50195e+04 -1.22681e+05 3.05486e+04 -9.21329e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 3.49670e+01 1.95293e-04 DD step 213244999 load imb.: force 22.3% Step Time Lambda 213245000 4264900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89861e+03 1.19675e+04 1.44362e+01 3.94347e+01 -8.90980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.49102e+04 -1.23175e+05 2.99973e+04 -9.31774e+04 Temperature Pressure (bar) Constr. rmsd 2.93797e+02 -9.03444e-01 1.96733e-04 DD step 213249999 load imb.: force 23.1% Step Time Lambda 213250000 4265000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13182e+03 1.18122e+04 1.70187e+01 6.83937e+01 -8.90377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33783e+04 -1.48386e+04 -1.22225e+05 3.09578e+04 -9.12673e+04 Temperature Pressure (bar) Constr. rmsd 3.03205e+02 -4.45020e+01 1.95988e-04 DD step 213254999 load imb.: force 22.2% Step Time Lambda 213255000 4265100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08106e+03 1.20635e+04 1.03452e+01 6.59746e+01 -8.87797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.52459e+04 -1.22862e+05 3.03965e+04 -9.24652e+04 Temperature Pressure (bar) Constr. rmsd 2.97706e+02 -9.96540e+01 1.91335e-04 DD step 213259999 load imb.: force 23.8% Step Time Lambda 213260000 4265200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97912e+03 1.19558e+04 1.76165e+01 6.17706e+01 -8.94591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39434e+04 -1.50465e+04 -1.23435e+05 3.07950e+04 -9.26398e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 -4.23711e+01 1.96074e-04 DD step 213264999 load imb.: force 21.1% Step Time Lambda 213265000 4265300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08221e+03 1.20261e+04 2.99041e+01 5.25489e+01 -8.87824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43655e+04 -1.51517e+04 -1.23109e+05 3.12268e+04 -9.18820e+04 Temperature Pressure (bar) Constr. rmsd 3.05838e+02 5.98132e+01 2.05138e-04 DD step 213269999 load imb.: force 22.2% Step Time Lambda 213270000 4265400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87662e+03 1.17159e+04 1.64983e+01 5.50497e+01 -8.88926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37249e+04 -1.50095e+04 -1.22963e+05 3.08076e+04 -9.21553e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 -7.24886e+01 1.90198e-04 DD step 213274999 load imb.: force 23.1% Step Time Lambda 213275000 4265500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02615e+03 1.16444e+04 1.51742e+01 6.83536e+01 -8.89924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40067e+04 -1.50183e+04 -1.23263e+05 3.09335e+04 -9.23298e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 1.12512e+02 2.06615e-04 DD step 213279999 load imb.: force 22.5% Step Time Lambda 213280000 4265600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16291e+03 1.19604e+04 8.62481e+00 6.31860e+01 -8.89921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43368e+04 -1.50108e+04 -1.23145e+05 3.01290e+04 -9.30155e+04 Temperature Pressure (bar) Constr. rmsd 2.95087e+02 1.59782e+02 2.14003e-04 DD step 213284999 load imb.: force 23.6% Step Time Lambda 213285000 4265700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92134e+03 1.15281e+04 1.59554e+01 5.66899e+01 -8.88364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37572e+04 -1.48419e+04 -1.22913e+05 3.08845e+04 -9.20290e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 3.67703e+01 1.93605e-04 DD step 213289999 load imb.: force 21.2% Step Time Lambda 213290000 4265800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12678e+03 1.16568e+04 2.10526e+01 5.06091e+01 -8.87052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37609e+04 -1.49469e+04 -1.22558e+05 3.11116e+04 -9.14462e+04 Temperature Pressure (bar) Constr. rmsd 3.04710e+02 3.72632e+01 2.01599e-04 DD step 213294999 load imb.: force 20.5% Step Time Lambda 213295000 4265900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96523e+03 1.19200e+04 2.51628e+01 5.73912e+01 -8.89546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39380e+04 -1.51206e+04 -1.23045e+05 3.04807e+04 -9.25647e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 6.37051e+01 1.93089e-04 DD step 213299999 load imb.: force 22.3% Step Time Lambda 213300000 4266000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92482e+03 1.20646e+04 1.13715e+01 6.10227e+01 -8.97430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40842e+04 -1.50866e+04 -1.23852e+05 3.06408e+04 -9.32111e+04 Temperature Pressure (bar) Constr. rmsd 3.00099e+02 -5.49813e+01 2.00372e-04 DD step 213304999 load imb.: force 23.7% Step Time Lambda 213305000 4266100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91229e+03 1.19900e+04 6.96866e+00 6.10236e+01 -8.92409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48805e+04 -1.50669e+04 -1.24218e+05 3.01881e+04 -9.40299e+04 Temperature Pressure (bar) Constr. rmsd 2.95666e+02 2.28343e+01 1.89539e-04 DD step 213309999 load imb.: force 23.5% Step Time Lambda 213310000 4266200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19946e+03 1.20281e+04 2.56976e+01 6.71178e+01 -8.99936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44696e+04 -1.51851e+04 -1.24328e+05 3.05180e+04 -9.38099e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 5.92630e+00 1.98785e-04 DD step 213314999 load imb.: force 18.9% Step Time Lambda 213315000 4266300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04911e+03 1.18683e+04 1.30860e+01 6.64387e+01 -8.91198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33098e+04 -1.50420e+04 -1.22475e+05 3.07866e+04 -9.16880e+04 Temperature Pressure (bar) Constr. rmsd 3.01528e+02 -3.55701e+01 2.09400e-04 DD step 213319999 load imb.: force 24.7% Step Time Lambda 213320000 4266400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12353e+03 1.19560e+04 8.56510e+00 5.85709e+01 -8.90755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34337e+04 -1.50689e+04 -1.22432e+05 3.12078e+04 -9.12237e+04 Temperature Pressure (bar) Constr. rmsd 3.05653e+02 4.24053e+01 2.04080e-04 DD step 213324999 load imb.: force 23.5% Step Time Lambda 213325000 4266500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98089e+03 1.19113e+04 2.88267e+01 5.68613e+01 -8.93286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43759e+04 -1.49900e+04 -1.23717e+05 3.08960e+04 -9.28206e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 5.22704e+01 2.02345e-04 DD step 213329999 load imb.: force 22.6% Step Time Lambda 213330000 4266600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16755e+03 1.21841e+04 4.55445e+01 6.71466e+01 -8.90918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43083e+04 -1.51707e+04 -1.23106e+05 3.01262e+04 -9.29803e+04 Temperature Pressure (bar) Constr. rmsd 2.95059e+02 -4.80054e+01 1.84317e-04 DD step 213334999 load imb.: force 20.2% Step Time Lambda 213335000 4266700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00007e+03 1.19605e+04 1.85116e+01 5.91702e+01 -8.93985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44601e+04 -1.51652e+04 -1.23986e+05 3.03353e+04 -9.36502e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 1.79173e+01 1.97670e-04 DD step 213339999 load imb.: force 22.6% Step Time Lambda 213340000 4266800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04859e+03 1.20432e+04 1.02959e+01 6.23541e+01 -8.95819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36604e+04 -1.51389e+04 -1.23217e+05 3.02629e+04 -9.29538e+04 Temperature Pressure (bar) Constr. rmsd 2.96398e+02 -1.11695e+02 1.84211e-04 DD step 213344999 load imb.: force 22.6% Step Time Lambda 213345000 4266900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02793e+03 1.20625e+04 2.23152e+01 5.64857e+01 -8.91476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43282e+04 -1.51028e+04 -1.23409e+05 3.06515e+04 -9.27580e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 9.15947e+01 2.05561e-04 DD step 213349999 load imb.: force 20.4% Step Time Lambda 213350000 4267000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97240e+03 1.18054e+04 8.46474e+00 8.74789e+01 -8.96300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40863e+04 -1.50679e+04 -1.23910e+05 3.00943e+04 -9.38161e+04 Temperature Pressure (bar) Constr. rmsd 2.94747e+02 6.46191e+01 1.98333e-04 DD step 213354999 load imb.: force 22.3% Step Time Lambda 213355000 4267100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08273e+03 1.19128e+04 1.63029e+01 4.26053e+01 -8.96477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39880e+04 -1.51440e+04 -1.23725e+05 3.05454e+04 -9.31799e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 7.10710e+01 1.90240e-04 DD step 213359999 load imb.: force 22.2% Step Time Lambda 213360000 4267200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93723e+03 1.19336e+04 1.90950e+01 5.56987e+01 -8.94186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38736e+04 -1.50222e+04 -1.23369e+05 3.04201e+04 -9.29487e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 -8.86738e+01 1.83401e-04 DD step 213364999 load imb.: force 22.2% Step Time Lambda 213365000 4267300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04614e+03 1.16303e+04 2.03895e+01 3.84338e+01 -8.96959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35325e+04 -1.48583e+04 -1.23351e+05 3.05534e+04 -9.27981e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 -8.09919e+01 2.00891e-04 DD step 213369999 load imb.: force 22.7% Step Time Lambda 213370000 4267400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20532e+03 1.19551e+04 2.20727e+01 5.93684e+01 -8.97525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40124e+04 -1.50149e+04 -1.23538e+05 3.04929e+04 -9.30450e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 4.62515e+01 2.00889e-04 DD step 213374999 load imb.: force 23.8% Step Time Lambda 213375000 4267500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01232e+03 1.20111e+04 1.67997e+01 8.16853e+01 -8.91586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37356e+04 -1.49363e+04 -1.22709e+05 3.03682e+04 -9.23404e+04 Temperature Pressure (bar) Constr. rmsd 2.97429e+02 -6.17193e+01 2.16388e-04 DD step 213379999 load imb.: force 22.7% Step Time Lambda 213380000 4267600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18050e+03 1.17556e+04 2.46475e+01 8.29812e+01 -8.94671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40135e+04 -1.50073e+04 -1.23444e+05 3.03294e+04 -9.31146e+04 Temperature Pressure (bar) Constr. rmsd 2.97050e+02 4.63582e+01 2.02321e-04 DD step 213384999 load imb.: force 21.6% Step Time Lambda 213385000 4267700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03899e+03 1.20111e+04 1.94874e+01 4.62526e+01 -8.92562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40554e+04 -1.51417e+04 -1.23337e+05 3.04622e+04 -9.28752e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 -4.17065e+01 1.90373e-04 DD step 213389999 load imb.: force 21.7% Step Time Lambda 213390000 4267800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98685e+03 1.17408e+04 1.31043e+01 5.52855e+01 -8.94712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39838e+04 -1.49995e+04 -1.23658e+05 3.08182e+04 -9.28403e+04 Temperature Pressure (bar) Constr. rmsd 3.01837e+02 4.54096e+01 1.99931e-04 DD step 213394999 load imb.: force 18.7% Step Time Lambda 213395000 4267900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05245e+03 1.19125e+04 2.42296e+01 4.83175e+01 -8.92823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36368e+04 -1.48884e+04 -1.22770e+05 3.06766e+04 -9.20934e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 8.33969e+00 1.96250e-04 DD step 213399999 load imb.: force 20.2% Step Time Lambda 213400000 4268000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16290e+03 1.17743e+04 1.21837e+01 5.85996e+01 -8.94394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37119e+04 -1.50107e+04 -1.23154e+05 3.06623e+04 -9.24916e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -2.47523e+01 1.96105e-04 DD step 213404999 load imb.: force 27.6% Step Time Lambda 213405000 4268100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01335e+03 1.18321e+04 1.69913e+01 6.58672e+01 -8.92982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37105e+04 -1.51069e+04 -1.23187e+05 3.12121e+04 -9.19752e+04 Temperature Pressure (bar) Constr. rmsd 3.05695e+02 -3.80051e+01 1.96260e-04 DD step 213409999 load imb.: force 21.4% Step Time Lambda 213410000 4268200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90870e+03 1.20824e+04 1.40820e+01 4.21222e+01 -8.85993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44449e+04 -1.51144e+04 -1.23111e+05 3.05279e+04 -9.25834e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 5.05567e+01 2.04948e-04 DD step 213414999 load imb.: force 21.2% Step Time Lambda 213415000 4268300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06671e+03 1.18686e+04 1.35105e+01 6.34335e+01 -8.96404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38120e+04 -1.50431e+04 -1.23483e+05 3.11626e+04 -9.23206e+04 Temperature Pressure (bar) Constr. rmsd 3.05210e+02 3.33645e+01 2.01379e-04 DD step 213419999 load imb.: force 25.2% Step Time Lambda 213420000 4268400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09820e+03 1.18601e+04 1.84799e+01 6.41377e+01 -8.93481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46700e+04 -1.49468e+04 -1.23924e+05 3.07461e+04 -9.31779e+04 Temperature Pressure (bar) Constr. rmsd 3.01130e+02 4.73481e+01 2.07292e-04 DD step 213424999 load imb.: force 22.6% Step Time Lambda 213425000 4268500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94933e+03 1.17041e+04 1.70895e+01 6.41662e+01 -8.93363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35948e+04 -1.49577e+04 -1.23154e+05 3.03661e+04 -9.27881e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 2.52958e+01 1.90653e-04 DD step 213429999 load imb.: force 21.7% Step Time Lambda 213430000 4268600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19687e+03 1.18977e+04 1.14923e+01 4.94731e+01 -8.95106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39552e+04 -1.50745e+04 -1.23385e+05 3.09262e+04 -9.24586e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 1.78912e+01 1.97386e-04 DD step 213434999 load imb.: force 22.8% Step Time Lambda 213435000 4268700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98332e+03 1.16600e+04 2.16400e+01 5.22073e+01 -8.91509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37215e+04 -1.48914e+04 -1.23047e+05 3.07855e+04 -9.22612e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 -6.07385e+01 1.95373e-04 DD step 213439999 load imb.: force 22.0% Step Time Lambda 213440000 4268800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15599e+03 1.18583e+04 1.26331e+01 8.70663e+01 -8.94141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31550e+04 -1.50053e+04 -1.22460e+05 3.06489e+04 -9.18115e+04 Temperature Pressure (bar) Constr. rmsd 3.00178e+02 -1.59050e+02 1.97540e-04 DD step 213444999 load imb.: force 21.7% Step Time Lambda 213445000 4268900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03676e+03 1.16981e+04 8.82858e+00 8.08557e+01 -8.94778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37268e+04 -1.49340e+04 -1.23314e+05 3.02188e+04 -9.30952e+04 Temperature Pressure (bar) Constr. rmsd 2.95966e+02 -7.77919e+01 1.87492e-04 DD step 213449999 load imb.: force 25.3% Step Time Lambda 213450000 4269000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12022e+03 1.20773e+04 9.89946e+00 4.47024e+01 -8.96799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41926e+04 -1.50650e+04 -1.23685e+05 3.07132e+04 -9.29723e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 -6.42418e+01 1.92543e-04 DD step 213454999 load imb.: force 22.0% Step Time Lambda 213455000 4269100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11019e+03 1.19522e+04 1.91553e+01 5.66786e+01 -8.93120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41901e+04 -1.49436e+04 -1.23308e+05 3.07669e+04 -9.25407e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 9.99918e+01 1.91801e-04 DD step 213459999 load imb.: force 22.9% Step Time Lambda 213460000 4269200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02623e+03 1.17511e+04 2.06087e+01 7.19885e+01 -8.97324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35709e+04 -1.49627e+04 -1.23396e+05 3.08837e+04 -9.25124e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 -4.35417e+01 1.98128e-04 DD step 213464999 load imb.: force 24.5% Step Time Lambda 213465000 4269300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03167e+03 1.19706e+04 1.21657e+01 4.31516e+01 -8.95544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35702e+04 -1.51095e+04 -1.23177e+05 3.04660e+04 -9.27106e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 3.40277e+01 1.88781e-04 DD step 213469999 load imb.: force 22.0% Step Time Lambda 213470000 4269400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07601e+03 1.18776e+04 2.32684e+01 6.61869e+01 -8.92055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36257e+04 -1.50303e+04 -1.22818e+05 3.10774e+04 -9.17410e+04 Temperature Pressure (bar) Constr. rmsd 3.04376e+02 1.73162e+01 2.01099e-04 DD step 213474999 load imb.: force 20.2% Step Time Lambda 213475000 4269500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06779e+03 1.17258e+04 1.21473e+01 3.76496e+01 -8.96984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40038e+04 -1.50252e+04 -1.23884e+05 3.09204e+04 -9.29636e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 -3.87169e+01 2.01554e-04 DD step 213479999 load imb.: force 21.0% Step Time Lambda 213480000 4269600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20481e+03 1.18816e+04 1.14281e+01 5.20989e+01 -8.95904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42871e+04 -1.51398e+04 -1.23867e+05 3.06539e+04 -9.32134e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 3.05816e+01 1.92241e-04 DD step 213484999 load imb.: force 20.6% Step Time Lambda 213485000 4269700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07508e+03 1.19180e+04 1.43571e+01 5.38186e+01 -8.94223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37659e+04 -1.49660e+04 -1.23093e+05 3.05136e+04 -9.25793e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 1.89178e+01 1.96014e-04 DD step 213489999 load imb.: force 21.5% Step Time Lambda 213490000 4269800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04281e+03 1.17469e+04 2.08732e+01 5.61150e+01 -8.89598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40264e+04 -1.50298e+04 -1.23149e+05 3.05320e+04 -9.26174e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 3.53335e+01 1.97346e-04 DD step 213494999 load imb.: force 23.8% Step Time Lambda 213495000 4269900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97129e+03 1.17759e+04 1.49325e+01 4.49941e+01 -8.92548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36676e+04 -1.49198e+04 -1.23035e+05 3.10020e+04 -9.20331e+04 Temperature Pressure (bar) Constr. rmsd 3.03636e+02 1.28181e+02 1.90848e-04 DD step 213499999 load imb.: force 23.3% Step Time Lambda 213500000 4270000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04197e+03 1.20189e+04 1.90995e+01 7.07745e+01 -8.92442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38913e+04 -1.50727e+04 -1.23058e+05 3.07471e+04 -9.23104e+04 Temperature Pressure (bar) Constr. rmsd 3.01141e+02 9.45721e+00 2.14119e-04 DD step 213504999 load imb.: force 23.0% Step Time Lambda 213505000 4270100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00794e+03 1.17985e+04 8.16665e+00 5.84497e+01 -8.92544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37338e+04 -1.49195e+04 -1.23035e+05 3.06971e+04 -9.23376e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 5.19917e+01 2.04829e-04 DD step 213509999 load imb.: force 21.3% Step Time Lambda 213510000 4270200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11928e+03 1.17854e+04 1.38601e+01 6.62332e+01 -8.94590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36575e+04 -1.51152e+04 -1.23247e+05 3.05097e+04 -9.27372e+04 Temperature Pressure (bar) Constr. rmsd 2.98815e+02 -4.82078e+01 1.90523e-04 DD step 213514999 load imb.: force 22.7% Step Time Lambda 213515000 4270300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93108e+03 1.17014e+04 2.02254e+01 5.95448e+01 -8.90711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38943e+04 -1.47894e+04 -1.23043e+05 3.07155e+04 -9.23270e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -1.26252e+01 1.84157e-04 DD step 213519999 load imb.: force 21.5% Step Time Lambda 213520000 4270400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08747e+03 1.19165e+04 2.50536e+01 4.33334e+01 -8.94639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34121e+04 -1.51016e+04 -1.22905e+05 3.05136e+04 -9.23917e+04 Temperature Pressure (bar) Constr. rmsd 2.98854e+02 -1.02512e+00 2.11243e-04 DD step 213524999 load imb.: force 25.2% Step Time Lambda 213525000 4270500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13598e+03 1.18630e+04 2.49552e+01 6.89497e+01 -8.90651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42975e+04 -1.50720e+04 -1.23342e+05 3.08091e+04 -9.25327e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 -7.20074e+00 1.86661e-04 DD step 213529999 load imb.: force 20.8% Step Time Lambda 213530000 4270600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73491e+03 1.20456e+04 1.72461e+01 5.03775e+01 -8.91041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42593e+04 -1.50234e+04 -1.23539e+05 3.02030e+04 -9.33358e+04 Temperature Pressure (bar) Constr. rmsd 2.95811e+02 8.50930e+01 1.98978e-04 DD step 213534999 load imb.: force 22.7% Step Time Lambda 213535000 4270700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06957e+03 1.19660e+04 1.32124e+01 6.45021e+01 -8.94732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+04 -1.51245e+04 -1.23792e+05 3.12508e+04 -9.25408e+04 Temperature Pressure (bar) Constr. rmsd 3.06073e+02 6.00386e+01 2.08390e-04 DD step 213539999 load imb.: force 23.6% Step Time Lambda 213540000 4270800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98858e+03 1.18044e+04 1.38569e+01 6.51567e+01 -8.92395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34390e+04 -1.50081e+04 -1.22815e+05 3.08197e+04 -9.19949e+04 Temperature Pressure (bar) Constr. rmsd 3.01851e+02 -8.08730e+00 1.97102e-04 DD step 213544999 load imb.: force 21.2% Step Time Lambda 213545000 4270900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23751e+03 1.17415e+04 1.26701e+01 7.50652e+01 -8.93914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41741e+04 -1.50512e+04 -1.23550e+05 3.00086e+04 -9.35414e+04 Temperature Pressure (bar) Constr. rmsd 2.93907e+02 -6.12129e+00 1.83816e-04 DD step 213549999 load imb.: force 22.5% Step Time Lambda 213550000 4271000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00552e+03 1.18340e+04 2.49399e+01 6.49997e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39764e+04 -1.49645e+04 -1.23218e+05 3.05278e+04 -9.26899e+04 Temperature Pressure (bar) Constr. rmsd 2.98993e+02 7.12646e+01 1.88276e-04 DD step 213554999 load imb.: force 20.4% Step Time Lambda 213555000 4271100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95668e+03 1.19162e+04 1.13623e+01 6.59406e+01 -8.89484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39462e+04 -1.49267e+04 -1.22871e+05 3.06539e+04 -9.22172e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 6.15017e+00 1.86931e-04 DD step 213559999 load imb.: force 23.9% Step Time Lambda 213560000 4271200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13059e+03 1.17992e+04 2.50014e+01 7.19191e+01 -8.87718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39650e+04 -1.50075e+04 -1.22717e+05 3.01260e+04 -9.25915e+04 Temperature Pressure (bar) Constr. rmsd 2.95057e+02 -1.76741e+01 1.93220e-04 DD step 213564999 load imb.: force 21.9% Step Time Lambda 213565000 4271300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06139e+03 1.18529e+04 1.78136e+01 7.07536e+01 -8.87099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41327e+04 -1.51554e+04 -1.22995e+05 3.07013e+04 -9.22938e+04 Temperature Pressure (bar) Constr. rmsd 3.00692e+02 -2.11192e+01 1.98362e-04 DD step 213569999 load imb.: force 20.9% Step Time Lambda 213570000 4271400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15061e+03 1.19543e+04 1.23304e+01 5.25239e+01 -8.94440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35425e+04 -1.49788e+04 -1.22796e+05 3.04361e+04 -9.23594e+04 Temperature Pressure (bar) Constr. rmsd 2.98094e+02 3.69949e+01 1.91611e-04 DD step 213574999 load imb.: force 23.9% Step Time Lambda 213575000 4271500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19260e+03 1.20185e+04 2.61935e+01 7.48298e+01 -8.96177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41855e+04 -1.50871e+04 -1.23578e+05 3.08037e+04 -9.27744e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 2.97662e+01 1.88036e-04 DD step 213579999 load imb.: force 22.1% Step Time Lambda 213580000 4271600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95790e+03 1.17495e+04 1.58294e+01 6.73276e+01 -8.90101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41225e+04 -1.49928e+04 -1.23335e+05 3.04093e+04 -9.29255e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 -1.66005e+01 1.94664e-04 DD step 213584999 load imb.: force 23.3% Step Time Lambda 213585000 4271700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88032e+03 1.22299e+04 9.20422e+00 5.05313e+01 -8.88626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51934e+04 -1.50812e+04 -1.23967e+05 3.04621e+04 -9.35052e+04 Temperature Pressure (bar) Constr. rmsd 2.98349e+02 7.54535e+01 1.90808e-04 DD step 213589999 load imb.: force 21.0% Step Time Lambda 213590000 4271800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21145e+03 1.17268e+04 8.74290e+00 5.80907e+01 -8.92350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41880e+04 -1.51276e+04 -1.23546e+05 3.12666e+04 -9.22790e+04 Temperature Pressure (bar) Constr. rmsd 3.06228e+02 -3.95252e+01 2.05074e-04 DD step 213594999 load imb.: force 21.1% Step Time Lambda 213595000 4271900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17718e+03 1.17631e+04 2.07172e+01 5.83820e+01 -8.90451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38369e+04 -1.49472e+04 -1.22810e+05 3.03150e+04 -9.24948e+04 Temperature Pressure (bar) Constr. rmsd 2.96909e+02 1.03681e+02 1.88951e-04 Writing checkpoint, step 213598950 at Wed Apr 8 14:52:38 2015 DD step 213599999 load imb.: force 20.3% Step Time Lambda 213600000 4272000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02173e+03 1.19973e+04 1.92271e+01 6.00697e+01 -8.96598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39804e+04 -1.50632e+04 -1.23605e+05 3.08509e+04 -9.27542e+04 Temperature Pressure (bar) Constr. rmsd 3.02157e+02 -1.30962e+01 2.03261e-04 DD step 213604999 load imb.: force 22.9% Step Time Lambda 213605000 4272100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04949e+03 1.17583e+04 9.42189e+00 5.51711e+01 -8.94697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39456e+04 -1.50431e+04 -1.23586e+05 3.10645e+04 -9.25215e+04 Temperature Pressure (bar) Constr. rmsd 3.04249e+02 -4.84726e+01 2.10446e-04 DD step 213609999 load imb.: force 23.6% Step Time Lambda 213610000 4272200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03145e+03 1.15537e+04 2.10772e+01 5.91920e+01 -8.90199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41110e+04 -1.48704e+04 -1.23336e+05 3.05919e+04 -9.27440e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 -3.23640e+01 2.06282e-04 DD step 213614999 load imb.: force 25.5% Step Time Lambda 213615000 4272300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09652e+03 1.19478e+04 1.40331e+01 4.55449e+01 -9.00752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39093e+04 -1.50329e+04 -1.23914e+05 3.03435e+04 -9.35701e+04 Temperature Pressure (bar) Constr. rmsd 2.97188e+02 7.00071e+01 2.10817e-04 DD step 213619999 load imb.: force 20.2% Step Time Lambda 213620000 4272400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95963e+03 1.19644e+04 1.31904e+01 5.61974e+01 -8.94296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46180e+04 -1.49565e+04 -1.24011e+05 3.01892e+04 -9.38214e+04 Temperature Pressure (bar) Constr. rmsd 2.95677e+02 -6.22611e+00 1.97452e-04 DD step 213624999 load imb.: force 22.0% Step Time Lambda 213625000 4272500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99668e+03 1.20581e+04 2.62187e+01 6.16022e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41131e+04 -1.51268e+04 -1.23239e+05 3.04068e+04 -9.28326e+04 Temperature Pressure (bar) Constr. rmsd 2.97808e+02 -5.68022e+00 2.08663e-04 DD step 213629999 load imb.: force 21.3% Step Time Lambda 213630000 4272600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81860e+03 1.19349e+04 8.83509e+00 6.63993e+01 -8.89912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42145e+04 -1.49529e+04 -1.23330e+05 3.09596e+04 -9.23703e+04 Temperature Pressure (bar) Constr. rmsd 3.03222e+02 -8.30188e+01 1.90686e-04 DD step 213634999 load imb.: force 21.5% Step Time Lambda 213635000 4272700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06255e+03 1.20862e+04 1.33450e+01 5.11495e+01 -8.96275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41447e+04 -1.51404e+04 -1.23699e+05 3.02806e+04 -9.34187e+04 Temperature Pressure (bar) Constr. rmsd 2.96571e+02 3.09261e+01 1.97322e-04 DD step 213639999 load imb.: force 20.7% Step Time Lambda 213640000 4272800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12226e+03 1.18044e+04 1.97902e+01 4.76377e+01 -8.89784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31228e+04 -1.50316e+04 -1.22139e+05 3.07132e+04 -9.14255e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 8.37800e+00 2.01781e-04 DD step 213644999 load imb.: force 19.5% Step Time Lambda 213645000 4272900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03263e+03 1.18165e+04 9.66289e+00 6.33989e+01 -8.92594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39895e+04 -1.49628e+04 -1.23290e+05 3.09768e+04 -9.23128e+04 Temperature Pressure (bar) Constr. rmsd 3.03390e+02 -4.91356e+00 2.04732e-04 DD step 213649999 load imb.: force 20.7% Step Time Lambda 213650000 4273000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14525e+03 1.18544e+04 1.55340e+01 7.26346e+01 -8.91692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45320e+04 -1.50019e+04 -1.23615e+05 3.04057e+04 -9.32096e+04 Temperature Pressure (bar) Constr. rmsd 2.97796e+02 6.80728e+01 1.99880e-04 DD step 213654999 load imb.: force 22.7% Step Time Lambda 213655000 4273100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01354e+03 1.18636e+04 1.04148e+01 5.29623e+01 -8.89859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32672e+04 -1.49118e+04 -1.22224e+05 3.09699e+04 -9.12545e+04 Temperature Pressure (bar) Constr. rmsd 3.03323e+02 8.81052e+01 1.96689e-04 DD step 213659999 load imb.: force 22.3% Step Time Lambda 213660000 4273200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99343e+03 1.17534e+04 2.40010e+01 9.12147e+01 -8.87788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39059e+04 -1.49520e+04 -1.22775e+05 3.06630e+04 -9.21115e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 -1.48710e+01 1.93563e-04 DD step 213664999 load imb.: force 20.0% Step Time Lambda 213665000 4273300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12898e+03 1.19843e+04 2.21666e+01 7.11327e+01 -8.93829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43006e+04 -1.51612e+04 -1.23638e+05 3.03409e+04 -9.32972e+04 Temperature Pressure (bar) Constr. rmsd 2.97162e+02 -1.76306e+01 2.00814e-04 DD step 213669999 load imb.: force 25.2% Step Time Lambda 213670000 4273400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97532e+03 1.17331e+04 1.10067e+01 6.40336e+01 -8.94425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35764e+04 -1.48718e+04 -1.23107e+05 3.11215e+04 -9.19857e+04 Temperature Pressure (bar) Constr. rmsd 3.04807e+02 -2.27227e+01 2.03805e-04 DD step 213674999 load imb.: force 23.7% Step Time Lambda 213675000 4273500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75432e+03 1.19255e+04 9.25169e+00 6.88691e+01 -8.93914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37671e+04 -1.49049e+04 -1.23306e+05 3.08476e+04 -9.24579e+04 Temperature Pressure (bar) Constr. rmsd 3.02125e+02 2.08116e+00 2.02060e-04 DD step 213679999 load imb.: force 23.6% Step Time Lambda 213680000 4273600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28181e+03 1.18984e+04 1.58402e+01 6.37538e+01 -8.93434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41961e+04 -1.51572e+04 -1.23437e+05 3.03822e+04 -9.30547e+04 Temperature Pressure (bar) Constr. rmsd 2.97566e+02 1.87762e+01 1.95603e-04 DD step 213684999 load imb.: force 21.4% Step Time Lambda 213685000 4273700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92568e+03 1.18481e+04 9.39209e+00 5.44039e+01 -8.90549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38444e+04 -1.49752e+04 -1.23037e+05 3.03358e+04 -9.27012e+04 Temperature Pressure (bar) Constr. rmsd 2.97112e+02 7.05460e+01 1.82360e-04 DD step 213689999 load imb.: force 21.7% Step Time Lambda 213690000 4273800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30816e+03 1.17670e+04 1.09993e+01 6.35719e+01 -8.90820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41809e+04 -1.51216e+04 -1.23235e+05 3.07986e+04 -9.24361e+04 Temperature Pressure (bar) Constr. rmsd 3.01645e+02 6.55697e+01 1.91524e-04 DD step 213694999 load imb.: force 23.8% Step Time Lambda 213695000 4273900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13030e+03 1.18630e+04 2.75640e+01 7.39998e+01 -8.95498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40607e+04 -1.49977e+04 -1.23513e+05 3.08439e+04 -9.26694e+04 Temperature Pressure (bar) Constr. rmsd 3.02089e+02 6.80885e+01 1.99185e-04 DD step 213699999 load imb.: force 23.2% Step Time Lambda 213700000 4274000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02289e+03 1.17881e+04 2.28059e+01 4.74215e+01 -8.88111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40195e+04 -1.49226e+04 -1.22872e+05 3.04714e+04 -9.24006e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 -1.06054e+01 1.85308e-04 DD step 213704999 load imb.: force 23.6% Step Time Lambda 213705000 4274100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84982e+03 1.17620e+04 1.26586e+01 4.92191e+01 -8.90938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38904e+04 -1.49696e+04 -1.23280e+05 3.06675e+04 -9.26126e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -2.26819e+01 2.01049e-04 DD step 213709999 load imb.: force 22.1% Step Time Lambda 213710000 4274200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05461e+03 1.17294e+04 4.02506e+01 5.73289e+01 -8.95490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35114e+04 -1.48911e+04 -1.23070e+05 3.09129e+04 -9.21571e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 -6.55590e+01 1.90076e-04 DD step 213714999 load imb.: force 21.8% Step Time Lambda 213715000 4274300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07416e+03 1.17926e+04 9.97657e+00 5.90531e+01 -8.93622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36590e+04 -1.47637e+04 -1.22849e+05 3.05151e+04 -9.23340e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 -4.65659e+01 1.91033e-04 DD step 213719999 load imb.: force 24.0% Step Time Lambda 213720000 4274400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04221e+03 1.18420e+04 2.08449e+01 8.05482e+01 -8.87724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34958e+04 -1.50549e+04 -1.22338e+05 3.09736e+04 -9.13639e+04 Temperature Pressure (bar) Constr. rmsd 3.03359e+02 -4.51660e+01 2.08272e-04 DD step 213724999 load imb.: force 22.4% Step Time Lambda 213725000 4274500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99983e+03 1.19007e+04 1.61997e+01 5.31055e+01 -8.89158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41862e+04 -1.50293e+04 -1.23161e+05 3.09694e+04 -9.21920e+04 Temperature Pressure (bar) Constr. rmsd 3.03318e+02 1.04428e+02 1.95525e-04 DD step 213729999 load imb.: force 22.2% Step Time Lambda 213730000 4274600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94845e+03 1.19575e+04 1.50509e+01 7.02706e+01 -8.90378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37778e+04 -1.50072e+04 -1.22832e+05 3.08051e+04 -9.20264e+04 Temperature Pressure (bar) Constr. rmsd 3.01709e+02 -6.46482e+01 2.03113e-04 DD step 213734999 load imb.: force 23.0% Step Time Lambda 213735000 4274700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86406e+03 1.18284e+04 1.34936e+01 5.37800e+01 -8.95890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38888e+04 -1.48493e+04 -1.23567e+05 3.06284e+04 -9.29389e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -3.27480e+00 1.90237e-04 DD step 213739999 load imb.: force 21.7% Step Time Lambda 213740000 4274800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17390e+03 1.19523e+04 2.43775e+01 4.59965e+01 -8.89632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43574e+04 -1.51322e+04 -1.23256e+05 3.08257e+04 -9.24307e+04 Temperature Pressure (bar) Constr. rmsd 3.01910e+02 4.15688e+01 2.00014e-04 DD step 213744999 load imb.: force 25.5% Step Time Lambda 213745000 4274900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17864e+03 1.20781e+04 2.10338e+01 4.35560e+01 -8.96105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45347e+04 -1.51051e+04 -1.23929e+05 3.03652e+04 -9.35638e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 -2.48976e+01 1.92942e-04 DD step 213749999 load imb.: force 21.6% Step Time Lambda 213750000 4275000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99787e+03 1.19159e+04 1.25277e+01 6.89731e+01 -8.94140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38326e+04 -1.50530e+04 -1.23304e+05 3.07315e+04 -9.25729e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 -1.43464e+01 2.13562e-04 DD step 213754999 load imb.: force 21.5% Step Time Lambda 213755000 4275100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84663e+03 1.19586e+04 2.24917e+01 6.14046e+01 -8.95902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38140e+04 -1.48733e+04 -1.23388e+05 3.03740e+04 -9.30143e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 1.86897e+01 1.90594e-04 DD step 213759999 load imb.: force 21.7% Step Time Lambda 213760000 4275200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92213e+03 1.19369e+04 1.67386e+01 4.97657e+01 -8.95224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37843e+04 -1.50235e+04 -1.23405e+05 3.05015e+04 -9.29032e+04 Temperature Pressure (bar) Constr. rmsd 2.98735e+02 -8.27292e+01 2.06566e-04 DD step 213764999 load imb.: force 23.1% Step Time Lambda 213765000 4275300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09699e+03 1.18779e+04 1.90834e+01 5.97749e+01 -8.94819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39755e+04 -1.50643e+04 -1.23468e+05 3.06680e+04 -9.27999e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 6.85397e+01 2.02181e-04 DD step 213769999 load imb.: force 22.7% Step Time Lambda 213770000 4275400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08989e+03 1.17726e+04 1.60175e+01 6.07916e+01 -8.87859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37587e+04 -1.49848e+04 -1.22590e+05 3.02407e+04 -9.23495e+04 Temperature Pressure (bar) Constr. rmsd 2.96180e+02 3.49962e+01 1.99792e-04 DD step 213774999 load imb.: force 22.6% Step Time Lambda 213775000 4275500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14205e+03 1.18716e+04 1.39407e+01 5.50494e+01 -8.93688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40983e+04 -1.50607e+04 -1.23445e+05 3.11386e+04 -9.23066e+04 Temperature Pressure (bar) Constr. rmsd 3.04975e+02 4.59281e+01 2.03391e-04 DD step 213779999 load imb.: force 19.8% Step Time Lambda 213780000 4275600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05959e+03 1.20381e+04 2.32003e+01 6.22610e+01 -8.91839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43875e+04 -1.51312e+04 -1.23520e+05 3.01811e+04 -9.33384e+04 Temperature Pressure (bar) Constr. rmsd 2.95597e+02 2.86711e+01 1.88055e-04 DD step 213784999 load imb.: force 21.4% Step Time Lambda 213785000 4275700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98071e+03 1.18460e+04 2.42079e+01 7.44682e+01 -8.88672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36390e+04 -1.49292e+04 -1.22510e+05 3.07691e+04 -9.17409e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 -2.27797e+01 1.94413e-04 DD step 213789999 load imb.: force 21.2% Step Time Lambda 213790000 4275800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02825e+03 1.20482e+04 1.87677e+01 9.05084e+01 -8.92207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40969e+04 -1.51140e+04 -1.23246e+05 3.06896e+04 -9.25564e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 5.04960e+01 2.02336e-04 DD step 213794999 load imb.: force 22.2% Step Time Lambda 213795000 4275900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85005e+03 1.16982e+04 1.73613e+01 7.51588e+01 -8.94151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40740e+04 -1.49418e+04 -1.23790e+05 3.07030e+04 -9.30871e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 7.11883e+01 1.96479e-04 DD step 213799999 load imb.: force 22.9% Step Time Lambda 213800000 4276000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06804e+03 1.19331e+04 2.13981e+01 5.63152e+01 -8.96932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39982e+04 -1.50683e+04 -1.23681e+05 3.03062e+04 -9.33747e+04 Temperature Pressure (bar) Constr. rmsd 2.96822e+02 -6.07572e+01 1.88372e-04 DD step 213804999 load imb.: force 20.9% Step Time Lambda 213805000 4276100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03995e+03 1.18201e+04 1.72578e+01 8.47761e+01 -8.93178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37151e+04 -1.49646e+04 -1.23035e+05 3.04878e+04 -9.25476e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 -9.95571e+00 1.81051e-04 DD step 213809999 load imb.: force 22.4% Step Time Lambda 213810000 4276200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02937e+03 1.20421e+04 1.04358e+01 6.55716e+01 -8.90196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.51320e+04 -1.23366e+05 3.11142e+04 -9.22515e+04 Temperature Pressure (bar) Constr. rmsd 3.04736e+02 -5.04486e+01 2.02729e-04 DD step 213814999 load imb.: force 21.7% Step Time Lambda 213815000 4276300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07193e+03 1.16923e+04 1.20656e+01 6.64075e+01 -8.98710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32786e+04 -1.49001e+04 -1.23207e+05 3.04742e+04 -9.27328e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 1.25056e+01 1.93041e-04 DD step 213819999 load imb.: force 24.3% Step Time Lambda 213820000 4276400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13347e+03 1.18788e+04 1.87484e+01 5.68699e+01 -8.94426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.50615e+04 -1.23622e+05 3.05411e+04 -9.30809e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 6.83225e+01 1.88922e-04 DD step 213824999 load imb.: force 21.3% Step Time Lambda 213825000 4276500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97342e+03 1.17730e+04 1.08029e+01 5.70503e+01 -8.89664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40467e+04 -1.50138e+04 -1.23213e+05 3.06247e+04 -9.25880e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 9.85841e+01 2.03252e-04 DD step 213829999 load imb.: force 23.4% Step Time Lambda 213830000 4276600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11295e+03 1.17141e+04 1.94090e+01 6.15862e+01 -8.95124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34302e+04 -1.49514e+04 -1.22986e+05 3.06559e+04 -9.23300e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -1.94868e+01 1.91713e-04 DD step 213834999 load imb.: force 22.2% Step Time Lambda 213835000 4276700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16740e+03 1.17924e+04 1.85578e+01 4.72667e+01 -8.94736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38535e+04 -1.49586e+04 -1.23260e+05 3.12562e+04 -9.20040e+04 Temperature Pressure (bar) Constr. rmsd 3.06126e+02 6.70487e+00 2.06337e-04 DD step 213839999 load imb.: force 24.4% Step Time Lambda 213840000 4276800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99346e+03 1.19558e+04 1.33974e+01 5.50846e+01 -8.93908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41136e+04 -1.50960e+04 -1.23583e+05 3.04365e+04 -9.31461e+04 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 -8.80731e+00 1.99070e-04 DD step 213844999 load imb.: force 21.8% Step Time Lambda 213845000 4276900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03095e+03 1.17181e+04 1.14959e+01 5.86425e+01 -8.97496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35275e+04 -1.49598e+04 -1.23418e+05 3.03251e+04 -9.30925e+04 Temperature Pressure (bar) Constr. rmsd 2.97007e+02 1.60160e+01 1.92578e-04 DD step 213849999 load imb.: force 24.4% Step Time Lambda 213850000 4277000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00175e+03 1.21377e+04 2.47443e+01 3.50541e+01 -8.93492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42820e+04 -1.50139e+04 -1.23446e+05 3.03483e+04 -9.30975e+04 Temperature Pressure (bar) Constr. rmsd 2.97235e+02 2.92268e+01 1.91721e-04 DD step 213854999 load imb.: force 21.1% Step Time Lambda 213855000 4277100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11151e+03 1.19978e+04 3.67558e+01 4.46689e+01 -8.92795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45236e+04 -1.50244e+04 -1.23637e+05 3.05967e+04 -9.30400e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -2.96770e+01 1.95859e-04 DD step 213859999 load imb.: force 23.8% Step Time Lambda 213860000 4277200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10826e+03 1.19108e+04 2.06695e+01 5.89649e+01 -8.92265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44564e+04 -1.51180e+04 -1.23702e+05 3.05979e+04 -9.31042e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 2.02233e+01 2.00330e-04 DD step 213864999 load imb.: force 21.6% Step Time Lambda 213865000 4277300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83591e+03 1.19862e+04 3.78261e+01 4.79437e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43629e+04 -1.50280e+04 -1.23736e+05 3.05479e+04 -9.31885e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -5.16551e+01 1.96447e-04 DD step 213869999 load imb.: force 27.5% Step Time Lambda 213870000 4277400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14877e+03 1.18569e+04 2.25620e+01 5.80263e+01 -8.92786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.51288e+04 -1.23776e+05 3.10533e+04 -9.27225e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 -3.97872e+01 1.90235e-04 DD step 213874999 load imb.: force 23.3% Step Time Lambda 213875000 4277500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05156e+03 1.18994e+04 2.60093e+01 5.41712e+01 -8.92322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33199e+04 -1.50238e+04 -1.22545e+05 2.99638e+04 -9.25810e+04 Temperature Pressure (bar) Constr. rmsd 2.93468e+02 -7.44728e+01 1.85043e-04 DD step 213879999 load imb.: force 22.7% Step Time Lambda 213880000 4277600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06669e+03 1.18865e+04 2.46424e+01 5.95907e+01 -8.87509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45071e+04 -1.51066e+04 -1.23327e+05 3.01955e+04 -9.31317e+04 Temperature Pressure (bar) Constr. rmsd 2.95738e+02 1.41236e+01 1.92072e-04 DD step 213884999 load imb.: force 21.3% Step Time Lambda 213885000 4277700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17634e+03 1.18823e+04 2.23724e+01 4.82026e+01 -8.92818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39049e+04 -1.51469e+04 -1.23204e+05 3.05625e+04 -9.26419e+04 Temperature Pressure (bar) Constr. rmsd 2.99332e+02 -1.06245e+02 1.97885e-04 DD step 213889999 load imb.: force 20.6% Step Time Lambda 213890000 4277800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02902e+03 1.18651e+04 2.30509e+01 6.59606e+01 -8.94072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38678e+04 -1.49290e+04 -1.23221e+05 3.05337e+04 -9.26872e+04 Temperature Pressure (bar) Constr. rmsd 2.99050e+02 -5.56364e+01 1.96621e-04 DD step 213894999 load imb.: force 23.3% Step Time Lambda 213895000 4277900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15331e+03 1.18994e+04 1.41786e+01 4.99893e+01 -8.91017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33238e+04 -1.50804e+04 -1.22389e+05 3.07470e+04 -9.16421e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 3.46752e+01 1.94883e-04 DD step 213899999 load imb.: force 21.1% Step Time Lambda 213900000 4278000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19291e+03 1.19731e+04 1.62371e+01 8.16415e+01 -8.95353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42675e+04 -1.51437e+04 -1.23683e+05 3.08588e+04 -9.28237e+04 Temperature Pressure (bar) Constr. rmsd 3.02235e+02 8.25289e+00 1.90830e-04 DD step 213904999 load imb.: force 20.5% Step Time Lambda 213905000 4278100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01079e+03 1.16664e+04 2.07857e+01 6.95940e+01 -8.99639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37718e+04 -1.48711e+04 -1.23839e+05 3.07882e+04 -9.30511e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 -4.96877e+01 1.89445e-04 DD step 213909999 load imb.: force 23.3% Step Time Lambda 213910000 4278200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00738e+03 1.18113e+04 1.87832e+01 6.38372e+01 -8.92738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38545e+04 -1.50054e+04 -1.23232e+05 3.13309e+04 -9.19015e+04 Temperature Pressure (bar) Constr. rmsd 3.06859e+02 3.30307e+01 2.03262e-04 DD step 213914999 load imb.: force 20.1% Step Time Lambda 213915000 4278300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99613e+03 1.17748e+04 8.56008e+00 5.42932e+01 -8.91318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42952e+04 -1.49596e+04 -1.23553e+05 3.04572e+04 -9.30957e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 3.59339e+01 1.87201e-04 DD step 213919999 load imb.: force 19.6% Step Time Lambda 213920000 4278400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97342e+03 1.17712e+04 2.11294e+01 6.03253e+01 -8.91728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35007e+04 -1.49661e+04 -1.22813e+05 3.03490e+04 -9.24645e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 -2.56449e+01 1.99757e-04 DD step 213924999 load imb.: force 21.8% Step Time Lambda 213925000 4278500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24989e+03 1.17835e+04 1.77660e+01 5.00974e+01 -8.87262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39312e+04 -1.50020e+04 -1.22558e+05 3.04998e+04 -9.20583e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 1.43189e+01 1.85054e-04 DD step 213929999 load imb.: force 19.9% Step Time Lambda 213930000 4278600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03068e+03 1.19381e+04 3.46315e+01 7.11740e+01 -8.98015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35168e+04 -1.51318e+04 -1.23376e+05 3.04412e+04 -9.29343e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 -5.03685e+01 1.96396e-04 DD step 213934999 load imb.: force 18.6% Step Time Lambda 213935000 4278700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32490e+03 1.17077e+04 1.54823e+01 5.93283e+01 -8.98252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.50556e+04 -1.24308e+05 3.01463e+04 -9.41613e+04 Temperature Pressure (bar) Constr. rmsd 2.95256e+02 1.56259e+02 1.87673e-04 DD step 213939999 load imb.: force 23.1% Step Time Lambda 213940000 4278800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13573e+03 1.20407e+04 1.92443e+01 6.47391e+01 -8.91367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46288e+04 -1.51658e+04 -1.23671e+05 3.00572e+04 -9.36136e+04 Temperature Pressure (bar) Constr. rmsd 2.94384e+02 -9.68437e+01 1.81870e-04 DD step 213944999 load imb.: force 21.8% Step Time Lambda 213945000 4278900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24663e+03 1.19498e+04 8.92821e+00 6.13670e+01 -8.98836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41508e+04 -1.50794e+04 -1.23847e+05 3.07435e+04 -9.31036e+04 Temperature Pressure (bar) Constr. rmsd 3.01105e+02 -4.94673e+01 1.99568e-04 DD step 213949999 load imb.: force 20.9% Step Time Lambda 213950000 4279000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09280e+03 1.18082e+04 1.70832e+01 4.80469e+01 -8.91761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36905e+04 -1.49432e+04 -1.22844e+05 3.04559e+04 -9.23880e+04 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 -5.33439e+01 1.90746e-04 DD step 213954999 load imb.: force 22.3% Step Time Lambda 213955000 4279100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88148e+03 1.20861e+04 9.36019e+00 1.09661e+02 -8.88487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44713e+04 -1.51125e+04 -1.23346e+05 3.10675e+04 -9.22783e+04 Temperature Pressure (bar) Constr. rmsd 3.04278e+02 5.95557e+01 1.85484e-04 DD step 213959999 load imb.: force 21.9% Step Time Lambda 213960000 4279200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07434e+03 1.17639e+04 1.64040e+01 7.48369e+01 -8.93670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40999e+04 -1.49859e+04 -1.23523e+05 3.10786e+04 -9.24447e+04 Temperature Pressure (bar) Constr. rmsd 3.04388e+02 2.69514e+01 2.02890e-04 DD step 213964999 load imb.: force 21.5% Step Time Lambda 213965000 4279300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15213e+03 1.19922e+04 1.85621e+01 7.43037e+01 -8.87853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40566e+04 -1.50842e+04 -1.22689e+05 3.06720e+04 -9.20170e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 5.16740e+01 2.00505e-04 DD step 213969999 load imb.: force 19.9% Step Time Lambda 213970000 4279400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97397e+03 1.18251e+04 1.41284e+01 7.17374e+01 -8.93013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35759e+04 -1.50430e+04 -1.23035e+05 3.08799e+04 -9.21554e+04 Temperature Pressure (bar) Constr. rmsd 3.02441e+02 -5.70721e+01 1.97025e-04 DD step 213974999 load imb.: force 23.0% Step Time Lambda 213975000 4279500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14470e+03 1.16829e+04 2.13786e+01 6.80178e+01 -8.97123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37388e+04 -1.48660e+04 -1.23400e+05 3.10652e+04 -9.23349e+04 Temperature Pressure (bar) Constr. rmsd 3.04256e+02 1.05698e+02 2.08365e-04 DD step 213979999 load imb.: force 22.0% Step Time Lambda 213980000 4279600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11149e+03 1.16612e+04 1.32246e+01 5.93628e+01 -8.99512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33804e+04 -1.49774e+04 -1.23464e+05 3.06420e+04 -9.28217e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 1.13707e+01 2.06005e-04 DD step 213984999 load imb.: force 21.5% Step Time Lambda 213985000 4279700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03486e+03 1.19443e+04 2.41497e+01 6.11055e+01 -8.99458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32770e+04 -1.50630e+04 -1.23221e+05 3.09522e+04 -9.22692e+04 Temperature Pressure (bar) Constr. rmsd 3.03149e+02 1.44254e+01 1.98238e-04 DD step 213989999 load imb.: force 21.0% Step Time Lambda 213990000 4279800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97445e+03 1.16912e+04 1.67792e+01 5.83114e+01 -8.90150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39146e+04 -1.50057e+04 -1.23195e+05 3.08202e+04 -9.23743e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 -7.76117e+01 1.95908e-04 DD step 213994999 load imb.: force 23.3% Step Time Lambda 213995000 4279900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36307e+03 1.18732e+04 1.78276e+01 6.58987e+01 -8.89776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37485e+04 -1.51243e+04 -1.22530e+05 3.07860e+04 -9.17444e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 -1.33562e+02 1.91202e-04 DD step 213999999 load imb.: force 22.9% Step Time Lambda 214000000 4280000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89988e+03 1.18847e+04 1.30646e+01 6.43352e+01 -8.89503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37196e+04 -1.50061e+04 -1.22814e+05 3.09811e+04 -9.18329e+04 Temperature Pressure (bar) Constr. rmsd 3.03432e+02 6.66410e+01 2.06572e-04 DD step 214004999 load imb.: force 19.6% Step Time Lambda 214005000 4280100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86730e+03 1.18634e+04 8.47848e+00 8.58121e+01 -8.94408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32625e+04 -1.48508e+04 -1.22729e+05 3.05303e+04 -9.21989e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 -1.71974e+01 1.91283e-04 DD step 214009999 load imb.: force 21.5% Step Time Lambda 214010000 4280200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03153e+03 1.17874e+04 1.85239e+01 5.98449e+01 -8.87022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37899e+04 -1.51100e+04 -1.22705e+05 3.04067e+04 -9.22981e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -2.17785e+00 1.94681e-04 DD step 214014999 load imb.: force 24.2% Step Time Lambda 214015000 4280300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88755e+03 1.16861e+04 1.76553e+01 4.95797e+01 -8.88804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40907e+04 -1.48469e+04 -1.23177e+05 3.06078e+04 -9.25692e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 6.08271e+01 1.93340e-04 DD step 214019999 load imb.: force 23.5% Step Time Lambda 214020000 4280400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93025e+03 1.17694e+04 3.29057e+01 5.18207e+01 -8.87854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39439e+04 -1.48425e+04 -1.22787e+05 3.04328e+04 -9.23546e+04 Temperature Pressure (bar) Constr. rmsd 2.98062e+02 -1.24213e+01 2.13277e-04 DD step 214024999 load imb.: force 20.6% Step Time Lambda 214025000 4280500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03835e+03 1.20436e+04 2.60386e+01 6.43549e+01 -8.92402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39866e+04 -1.51325e+04 -1.23187e+05 3.05656e+04 -9.26213e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -8.69545e+00 2.01327e-04 DD step 214029999 load imb.: force 23.0% Step Time Lambda 214030000 4280600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01692e+03 1.18328e+04 1.34519e+01 7.85714e+01 -8.88143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42486e+04 -1.50530e+04 -1.23174e+05 3.05446e+04 -9.26297e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 4.00386e+01 1.92089e-04 DD step 214034999 load imb.: force 20.8% Step Time Lambda 214035000 4280700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07184e+03 1.18573e+04 2.02833e+01 4.99725e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43347e+04 -1.52072e+04 -1.23802e+05 3.05043e+04 -9.32979e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 -3.49133e+01 1.93734e-04 DD step 214039999 load imb.: force 19.9% Step Time Lambda 214040000 4280800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84027e+03 1.18822e+04 8.33912e+00 4.50907e+01 -8.93318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38543e+04 -1.49381e+04 -1.23348e+05 3.11179e+04 -9.22304e+04 Temperature Pressure (bar) Constr. rmsd 3.04772e+02 5.82920e+01 2.00797e-04 DD step 214044999 load imb.: force 21.9% Step Time Lambda 214045000 4280900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00921e+03 1.20106e+04 1.85887e+01 7.24283e+01 -8.89086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43064e+04 -1.51213e+04 -1.23226e+05 3.06430e+04 -9.25825e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 5.07751e+00 1.87000e-04 DD step 214049999 load imb.: force 23.3% Step Time Lambda 214050000 4281000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03044e+03 1.19192e+04 8.19858e+00 5.38773e+01 -8.89722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40513e+04 -1.49027e+04 -1.22915e+05 3.07414e+04 -9.21732e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 -3.11761e+01 1.93300e-04 DD step 214054999 load imb.: force 22.7% Step Time Lambda 214055000 4281100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13116e+03 1.18224e+04 1.23014e+01 3.13039e+01 -8.97150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37316e+04 -1.51696e+04 -1.23619e+05 3.04064e+04 -9.32126e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 -9.83209e+01 1.94973e-04 Writing checkpoint, step 214056835 at Wed Apr 8 15:07:38 2015 DD step 214059999 load imb.: force 21.6% Step Time Lambda 214060000 4281200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02652e+03 1.17875e+04 1.77598e+01 4.58919e+01 -8.92717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40187e+04 -1.50405e+04 -1.23453e+05 3.09635e+04 -9.24899e+04 Temperature Pressure (bar) Constr. rmsd 3.03260e+02 -4.03925e+01 2.04787e-04 DD step 214064999 load imb.: force 25.0% Step Time Lambda 214065000 4281300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16489e+03 1.18599e+04 1.26628e+01 5.33296e+01 -8.96221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36556e+04 -1.50479e+04 -1.23235e+05 3.06558e+04 -9.25790e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 2.17078e+01 2.12069e-04 DD step 214069999 load imb.: force 21.7% Step Time Lambda 214070000 4281400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10743e+03 1.19093e+04 1.78644e+01 5.95034e+01 -8.99309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36797e+04 -1.49603e+04 -1.23477e+05 3.06774e+04 -9.27994e+04 Temperature Pressure (bar) Constr. rmsd 3.00458e+02 2.35554e+01 2.02821e-04 DD step 214074999 load imb.: force 23.1% Step Time Lambda 214075000 4281500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12846e+03 1.17804e+04 1.59139e+01 4.98211e+01 -8.97440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34737e+04 -1.49424e+04 -1.23186e+05 3.08569e+04 -9.23287e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 5.13428e+01 2.04335e-04 DD step 214079999 load imb.: force 21.6% Step Time Lambda 214080000 4281600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09226e+03 1.18344e+04 9.48938e+00 5.15954e+01 -8.94733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35225e+04 -1.50062e+04 -1.23014e+05 3.09071e+04 -9.21072e+04 Temperature Pressure (bar) Constr. rmsd 3.02708e+02 -3.85227e+01 1.98646e-04 DD step 214084999 load imb.: force 19.8% Step Time Lambda 214085000 4281700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96553e+03 1.18537e+04 1.36115e+01 7.20513e+01 -8.87248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41859e+04 -1.51405e+04 -1.23146e+05 3.05156e+04 -9.26308e+04 Temperature Pressure (bar) Constr. rmsd 2.98873e+02 -6.26318e+00 1.86855e-04 DD step 214089999 load imb.: force 18.4% Step Time Lambda 214090000 4281800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06003e+03 1.19298e+04 3.46570e+01 7.36390e+01 -8.92948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43430e+04 -1.51479e+04 -1.23688e+05 3.04103e+04 -9.32773e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 -2.65355e+01 2.01278e-04 DD step 214094999 load imb.: force 21.0% Step Time Lambda 214095000 4281900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00488e+03 1.16763e+04 1.45578e+01 8.34018e+01 -8.94256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33368e+04 -1.49119e+04 -1.22895e+05 3.08762e+04 -9.20190e+04 Temperature Pressure (bar) Constr. rmsd 3.02405e+02 -5.42980e+00 1.93193e-04 DD step 214099999 load imb.: force 20.5% Step Time Lambda 214100000 4282000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27309e+03 1.19139e+04 1.96228e+01 4.79810e+01 -8.91792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41255e+04 -1.51525e+04 -1.23203e+05 3.03440e+04 -9.28587e+04 Temperature Pressure (bar) Constr. rmsd 2.97192e+02 -1.01285e+02 1.89639e-04 DD step 214104999 load imb.: force 26.0% Step Time Lambda 214105000 4282100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03940e+03 1.20232e+04 1.51023e+01 5.04437e+01 -8.99869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42824e+04 -1.50305e+04 -1.24172e+05 3.07364e+04 -9.34352e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 7.35389e+01 2.04276e-04 DD step 214109999 load imb.: force 24.7% Step Time Lambda 214110000 4282200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90038e+03 1.17846e+04 1.52130e+01 6.06991e+01 -8.94540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35712e+04 -1.49857e+04 -1.23250e+05 3.00765e+04 -9.31736e+04 Temperature Pressure (bar) Constr. rmsd 2.94572e+02 -4.38743e+01 1.89543e-04 DD step 214114999 load imb.: force 21.4% Step Time Lambda 214115000 4282300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96078e+03 1.19286e+04 8.96712e+00 4.61395e+01 -8.97785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40326e+04 -1.49080e+04 -1.23775e+05 3.08898e+04 -9.28847e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 -2.89186e+01 1.88743e-04 DD step 214119999 load imb.: force 23.7% Step Time Lambda 214120000 4282400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06914e+03 1.17542e+04 2.10348e+01 4.50162e+01 -8.91857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40011e+04 -1.49620e+04 -1.23259e+05 3.01776e+04 -9.30819e+04 Temperature Pressure (bar) Constr. rmsd 2.95562e+02 3.48629e+01 2.00969e-04 DD step 214124999 load imb.: force 22.4% Step Time Lambda 214125000 4282500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93626e+03 1.18031e+04 1.10292e+01 6.21967e+01 -8.94915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35682e+04 -1.49421e+04 -1.23189e+05 3.04948e+04 -9.26945e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 -6.41804e+01 1.89585e-04 DD step 214129999 load imb.: force 22.1% Step Time Lambda 214130000 4282600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99394e+03 1.19721e+04 1.05697e+01 5.05198e+01 -8.93752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45149e+04 -1.50300e+04 -1.23893e+05 2.99934e+04 -9.38996e+04 Temperature Pressure (bar) Constr. rmsd 2.93758e+02 -5.76167e-01 1.94346e-04 DD step 214134999 load imb.: force 19.7% Step Time Lambda 214135000 4282700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07131e+03 1.18369e+04 1.26078e+01 8.97614e+01 -8.94015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41738e+04 -1.50544e+04 -1.23619e+05 3.06705e+04 -9.29485e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 8.37645e+01 1.94319e-04 DD step 214139999 load imb.: force 20.0% Step Time Lambda 214140000 4282800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10377e+03 1.18735e+04 1.31393e+01 7.95129e+01 -8.92971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39880e+04 -1.49441e+04 -1.23159e+05 3.08566e+04 -9.23027e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 -1.10032e+01 1.93523e-04 DD step 214144999 load imb.: force 21.3% Step Time Lambda 214145000 4282900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14257e+03 1.20129e+04 2.57983e+01 6.18632e+01 -8.88557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38531e+04 -1.50802e+04 -1.22546e+05 3.07232e+04 -9.18226e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -5.76423e+01 2.00704e-04 DD step 214149999 load imb.: force 22.5% Step Time Lambda 214150000 4283000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83742e+03 1.20197e+04 8.23571e+00 4.97901e+01 -8.93576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44008e+04 -1.50471e+04 -1.23890e+05 3.08294e+04 -9.30611e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 3.57725e+01 1.94202e-04 DD step 214154999 load imb.: force 20.5% Step Time Lambda 214155000 4283100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89572e+03 1.17172e+04 1.88091e+01 6.15028e+01 -8.97147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37708e+04 -1.49586e+04 -1.23751e+05 3.01174e+04 -9.36335e+04 Temperature Pressure (bar) Constr. rmsd 2.94973e+02 2.67731e+01 1.92602e-04 DD step 214159999 load imb.: force 23.2% Step Time Lambda 214160000 4283200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05670e+03 1.17833e+04 1.95719e+01 5.62503e+01 -8.92021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41480e+04 -1.50355e+04 -1.23470e+05 3.05650e+04 -9.29048e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 3.05857e+01 1.98544e-04 DD step 214164999 load imb.: force 20.6% Step Time Lambda 214165000 4283300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98050e+03 1.21725e+04 3.20601e+01 6.44427e+01 -8.91556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45613e+04 -1.51624e+04 -1.23630e+05 3.02955e+04 -9.33342e+04 Temperature Pressure (bar) Constr. rmsd 2.96717e+02 1.16685e+01 2.04369e-04 DD step 214169999 load imb.: force 23.5% Step Time Lambda 214170000 4283400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99825e+03 1.19955e+04 1.67682e+01 6.15288e+01 -8.92052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43809e+04 -1.50158e+04 -1.23530e+05 3.06018e+04 -9.29280e+04 Temperature Pressure (bar) Constr. rmsd 2.99717e+02 3.40766e+01 1.90594e-04 DD step 214174999 load imb.: force 20.0% Step Time Lambda 214175000 4283500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01941e+03 1.17930e+04 1.65090e+01 3.50004e+01 -8.89386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35648e+04 -1.49296e+04 -1.22569e+05 3.10722e+04 -9.14969e+04 Temperature Pressure (bar) Constr. rmsd 3.04325e+02 4.57743e+01 1.98646e-04 DD step 214179999 load imb.: force 23.4% Step Time Lambda 214180000 4283600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16913e+03 1.18748e+04 1.39897e+01 4.80392e+01 -8.95387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40498e+04 -1.49426e+04 -1.23425e+05 3.07323e+04 -9.26929e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 9.91530e+01 1.86913e-04 DD step 214184999 load imb.: force 22.2% Step Time Lambda 214185000 4283700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02235e+03 1.17751e+04 1.95939e+01 5.92988e+01 -8.94891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38168e+04 -1.48971e+04 -1.23327e+05 3.05801e+04 -9.27465e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 -6.17111e+01 1.91514e-04 DD step 214189999 load imb.: force 25.5% Step Time Lambda 214190000 4283800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94325e+03 1.20264e+04 2.74196e+01 6.11645e+01 -8.92806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.49392e+04 -1.23106e+05 3.03945e+04 -9.27118e+04 Temperature Pressure (bar) Constr. rmsd 2.97687e+02 -4.79930e+01 2.01112e-04 DD step 214194999 load imb.: force 22.0% Step Time Lambda 214195000 4283900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24111e+03 1.19608e+04 1.30030e+01 6.07112e+01 -8.93785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44671e+04 -1.52236e+04 -1.23794e+05 3.04794e+04 -9.33141e+04 Temperature Pressure (bar) Constr. rmsd 2.98519e+02 -6.48584e+01 1.79900e-04 DD step 214199999 load imb.: force 23.1% Step Time Lambda 214200000 4284000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79389e+03 1.17871e+04 1.31506e+01 5.76996e+01 -8.88190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38527e+04 -1.48936e+04 -1.22913e+05 3.05479e+04 -9.23655e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 5.46246e+01 1.89207e-04 DD step 214204999 load imb.: force 20.6% Step Time Lambda 214205000 4284100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96663e+03 1.21891e+04 1.93465e+01 6.94917e+01 -8.90963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43813e+04 -1.50836e+04 -1.23317e+05 3.00261e+04 -9.32905e+04 Temperature Pressure (bar) Constr. rmsd 2.94078e+02 2.62878e+01 1.85598e-04 DD step 214209999 load imb.: force 22.4% Step Time Lambda 214210000 4284200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00313e+03 1.18959e+04 1.56372e+01 3.53644e+01 -8.93164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36802e+04 -1.50377e+04 -1.23084e+05 3.04700e+04 -9.26143e+04 Temperature Pressure (bar) Constr. rmsd 2.98427e+02 -3.04287e+01 2.05173e-04 DD step 214214999 load imb.: force 20.8% Step Time Lambda 214215000 4284300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10588e+03 1.20791e+04 2.54008e+01 5.27341e+01 -8.90934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.51933e+04 -1.23755e+05 3.10965e+04 -9.26588e+04 Temperature Pressure (bar) Constr. rmsd 3.04563e+02 8.16491e+01 2.02302e-04 DD step 214219999 load imb.: force 20.4% Step Time Lambda 214220000 4284400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04786e+03 1.18984e+04 1.71338e+01 4.58327e+01 -8.91698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43097e+04 -1.50155e+04 -1.23486e+05 3.04952e+04 -9.29905e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 3.66561e+01 1.95111e-04 DD step 214224999 load imb.: force 20.1% Step Time Lambda 214225000 4284500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10950e+03 1.20754e+04 1.33932e+01 6.90490e+01 -8.91769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44901e+04 -1.50989e+04 -1.23499e+05 3.01254e+04 -9.33732e+04 Temperature Pressure (bar) Constr. rmsd 2.95051e+02 6.24086e+01 1.95412e-04 DD step 214229999 load imb.: force 25.8% Step Time Lambda 214230000 4284600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87322e+03 1.17530e+04 1.92918e+01 6.86434e+01 -8.92859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40040e+04 -1.49932e+04 -1.23569e+05 3.02116e+04 -9.33574e+04 Temperature Pressure (bar) Constr. rmsd 2.95895e+02 -3.22640e+01 1.91037e-04 DD step 214234999 load imb.: force 20.8% Step Time Lambda 214235000 4284700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00116e+03 1.19256e+04 1.57610e+01 5.06504e+01 -8.96682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34605e+04 -1.48508e+04 -1.22986e+05 3.11368e+04 -9.18496e+04 Temperature Pressure (bar) Constr. rmsd 3.04957e+02 6.40048e-01 2.04400e-04 DD step 214239999 load imb.: force 21.2% Step Time Lambda 214240000 4284800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11254e+03 1.20047e+04 1.93817e+01 5.96519e+01 -8.88228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44950e+04 -1.51531e+04 -1.23275e+05 3.04554e+04 -9.28193e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 -9.32898e+01 1.96508e-04 DD step 214244999 load imb.: force 24.9% Step Time Lambda 214245000 4284900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05268e+03 1.20682e+04 1.79671e+01 6.50799e+01 -8.98922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40480e+04 -1.51072e+04 -1.23843e+05 3.08775e+04 -9.29660e+04 Temperature Pressure (bar) Constr. rmsd 3.02417e+02 1.39140e+01 1.96608e-04 DD step 214249999 load imb.: force 21.6% Step Time Lambda 214250000 4285000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83832e+03 1.16848e+04 2.41076e+01 6.30250e+01 -8.92740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37852e+04 -1.47763e+04 -1.23225e+05 3.02806e+04 -9.29446e+04 Temperature Pressure (bar) Constr. rmsd 2.96572e+02 5.77251e+01 1.92411e-04 DD step 214254999 load imb.: force 22.9% Step Time Lambda 214255000 4285100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96749e+03 1.18337e+04 2.05191e+01 5.14979e+01 -8.97885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42646e+04 -1.50329e+04 -1.24213e+05 3.09122e+04 -9.33005e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 7.24562e+01 2.01621e-04 DD step 214259999 load imb.: force 21.9% Step Time Lambda 214260000 4285200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96914e+03 1.18086e+04 3.17376e+01 5.25476e+01 -8.92239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36460e+04 -1.48276e+04 -1.22835e+05 3.02153e+04 -9.26201e+04 Temperature Pressure (bar) Constr. rmsd 2.95932e+02 2.37267e+01 1.92509e-04 DD step 214264999 load imb.: force 23.2% Step Time Lambda 214265000 4285300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09648e+03 1.19413e+04 1.86905e+01 5.54088e+01 -8.86732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41931e+04 -1.51644e+04 -1.22919e+05 3.14902e+04 -9.14286e+04 Temperature Pressure (bar) Constr. rmsd 3.08419e+02 -2.80098e+01 1.85532e-04 DD step 214269999 load imb.: force 21.9% Step Time Lambda 214270000 4285400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15099e+03 1.16975e+04 3.38320e+01 5.21601e+01 -8.93858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39506e+04 -1.49610e+04 -1.23363e+05 3.04373e+04 -9.29257e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 -8.86927e+01 1.88435e-04 DD step 214274999 load imb.: force 21.1% Step Time Lambda 214275000 4285500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18695e+03 1.19865e+04 2.70638e+01 5.34904e+01 -8.96237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40978e+04 -1.51200e+04 -1.23587e+05 3.07160e+04 -9.28715e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 3.03396e+00 2.02757e-04 DD step 214279999 load imb.: force 21.9% Step Time Lambda 214280000 4285600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05403e+03 1.16753e+04 1.58993e+01 5.79063e+01 -8.85647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41559e+04 -1.49225e+04 -1.22840e+05 3.02843e+04 -9.25557e+04 Temperature Pressure (bar) Constr. rmsd 2.96608e+02 1.76404e+02 1.98141e-04 DD step 214284999 load imb.: force 26.0% Step Time Lambda 214285000 4285700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95656e+03 1.19125e+04 2.24421e+01 5.37619e+01 -8.95544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43407e+04 -1.50232e+04 -1.23973e+05 3.07613e+04 -9.32119e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 -9.70637e+01 2.02875e-04 DD step 214289999 load imb.: force 20.7% Step Time Lambda 214290000 4285800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01476e+03 1.19374e+04 1.86448e+01 5.90582e+01 -8.90820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40677e+04 -1.50850e+04 -1.23205e+05 3.04595e+04 -9.27452e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 -5.07450e+01 1.98279e-04 DD step 214294999 load imb.: force 21.8% Step Time Lambda 214295000 4285900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06801e+03 1.16743e+04 1.81075e+01 6.39192e+01 -8.95811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34881e+04 -1.50243e+04 -1.23269e+05 3.04629e+04 -9.28063e+04 Temperature Pressure (bar) Constr. rmsd 2.98357e+02 -1.84899e+01 1.98016e-04 DD step 214299999 load imb.: force 21.5% Step Time Lambda 214300000 4286000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13145e+03 1.19618e+04 1.33566e+01 7.14986e+01 -8.94360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40071e+04 -1.51360e+04 -1.23401e+05 3.07065e+04 -9.26945e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 -3.73430e+01 1.95647e-04 DD step 214304999 load imb.: force 22.8% Step Time Lambda 214305000 4286100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00022e+03 1.18551e+04 3.00713e+01 4.58499e+01 -8.84852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43407e+04 -1.51036e+04 -1.22998e+05 3.03876e+04 -9.26107e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 3.45080e+01 1.94168e-04 DD step 214309999 load imb.: force 23.0% Step Time Lambda 214310000 4286200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11991e+03 1.18820e+04 1.30556e+01 5.22397e+01 -8.91955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38236e+04 -1.51002e+04 -1.23052e+05 3.05141e+04 -9.25380e+04 Temperature Pressure (bar) Constr. rmsd 2.98858e+02 -3.86603e+01 1.95002e-04 DD step 214314999 load imb.: force 23.4% Step Time Lambda 214315000 4286300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22767e+03 1.19417e+04 1.28563e+01 3.93431e+01 -8.87338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43597e+04 -1.51320e+04 -1.23004e+05 3.11867e+04 -9.18173e+04 Temperature Pressure (bar) Constr. rmsd 3.05446e+02 6.05552e+01 1.98988e-04 DD step 214319999 load imb.: force 24.7% Step Time Lambda 214320000 4286400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86916e+03 1.19329e+04 1.46385e+01 3.58655e+01 -8.90025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39280e+04 -1.49473e+04 -1.23025e+05 3.05904e+04 -9.24348e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 6.43113e+00 2.04477e-04 DD step 214324999 load imb.: force 19.8% Step Time Lambda 214325000 4286500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23533e+03 1.18634e+04 2.15535e+01 7.20590e+01 -8.94907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38731e+04 -1.50276e+04 -1.23199e+05 3.06653e+04 -9.25337e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -6.80224e+01 1.99709e-04 DD step 214329999 load imb.: force 21.7% Step Time Lambda 214330000 4286600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11004e+03 1.21950e+04 1.88017e+01 4.23464e+01 -8.85925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49224e+04 -1.51315e+04 -1.23280e+05 3.07934e+04 -9.24868e+04 Temperature Pressure (bar) Constr. rmsd 3.01594e+02 -6.05599e+00 2.01356e-04 DD step 214334999 load imb.: force 24.2% Step Time Lambda 214335000 4286700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06380e+03 1.18298e+04 1.28451e+01 3.61401e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42958e+04 -1.50153e+04 -1.23679e+05 3.03933e+04 -9.32854e+04 Temperature Pressure (bar) Constr. rmsd 2.97676e+02 5.96542e+01 2.00105e-04 DD step 214339999 load imb.: force 23.4% Step Time Lambda 214340000 4286800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17695e+03 1.19712e+04 2.21697e+01 5.65741e+01 -8.95318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38607e+04 -1.51554e+04 -1.23321e+05 3.06641e+04 -9.26569e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 1.91277e+01 1.96159e-04 DD step 214344999 load imb.: force 22.2% Step Time Lambda 214345000 4286900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10587e+03 1.19510e+04 1.17523e+01 6.89740e+01 -8.96693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34124e+04 -1.50595e+04 -1.23004e+05 3.04090e+04 -9.25946e+04 Temperature Pressure (bar) Constr. rmsd 2.97829e+02 -9.46354e+01 1.80732e-04 DD step 214349999 load imb.: force 22.0% Step Time Lambda 214350000 4287000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04895e+03 1.18981e+04 1.90420e+01 4.62879e+01 -8.86921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37320e+04 -1.50542e+04 -1.22466e+05 3.07894e+04 -9.16766e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 -2.26766e+01 2.01280e-04 DD step 214354999 load imb.: force 19.6% Step Time Lambda 214355000 4287100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14327e+03 1.19861e+04 1.74666e+01 6.17347e+01 -8.98703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41951e+04 -1.50628e+04 -1.23920e+05 3.03696e+04 -9.35499e+04 Temperature Pressure (bar) Constr. rmsd 2.97444e+02 3.43373e+01 2.01031e-04 DD step 214359999 load imb.: force 22.8% Step Time Lambda 214360000 4287200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14410e+03 1.20130e+04 1.26508e+01 4.46016e+01 -8.96666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42750e+04 -1.50050e+04 -1.23732e+05 3.06521e+04 -9.30801e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 5.06199e+01 2.02099e-04 DD step 214364999 load imb.: force 24.0% Step Time Lambda 214365000 4287300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92754e+03 1.21139e+04 2.06687e+01 7.18144e+01 -8.92779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42804e+04 -1.51518e+04 -1.23576e+05 3.09258e+04 -9.26504e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 8.67912e+01 2.06066e-04 DD step 214369999 load imb.: force 24.3% Step Time Lambda 214370000 4287400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25538e+03 1.20257e+04 1.58838e+01 5.84779e+01 -8.98961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35892e+04 -1.50376e+04 -1.23167e+05 3.04244e+04 -9.27430e+04 Temperature Pressure (bar) Constr. rmsd 2.97980e+02 -6.25573e+01 1.83406e-04 DD step 214374999 load imb.: force 18.3% Step Time Lambda 214375000 4287500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94565e+03 1.18884e+04 1.56155e+01 4.44903e+01 -8.93986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39005e+04 -1.50192e+04 -1.23424e+05 3.10467e+04 -9.23774e+04 Temperature Pressure (bar) Constr. rmsd 3.04075e+02 1.17278e+02 2.07077e-04 DD step 214379999 load imb.: force 19.6% Step Time Lambda 214380000 4287600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08185e+03 1.17032e+04 1.83951e+01 6.07566e+01 -8.89482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34294e+04 -1.49325e+04 -1.22446e+05 3.06366e+04 -9.18093e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 2.72848e+00 1.88131e-04 DD step 214384999 load imb.: force 23.7% Step Time Lambda 214385000 4287700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04754e+03 1.20601e+04 1.44064e+01 5.32257e+01 -8.92932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38548e+04 -1.49598e+04 -1.22933e+05 3.02802e+04 -9.26523e+04 Temperature Pressure (bar) Constr. rmsd 2.96568e+02 4.51723e+00 1.99650e-04 DD step 214389999 load imb.: force 21.3% Step Time Lambda 214390000 4287800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14571e+03 1.18476e+04 1.91655e+01 5.65028e+01 -8.96955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43346e+04 -1.50525e+04 -1.24014e+05 3.08922e+04 -9.31214e+04 Temperature Pressure (bar) Constr. rmsd 3.02562e+02 1.64514e+02 2.00556e-04 DD step 214394999 load imb.: force 21.8% Step Time Lambda 214395000 4287900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06875e+03 1.19029e+04 2.93388e+01 5.45057e+01 -8.92525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38374e+04 -1.50125e+04 -1.23047e+05 3.03688e+04 -9.26781e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 -2.43904e+01 1.90739e-04 DD step 214399999 load imb.: force 20.5% Step Time Lambda 214400000 4288000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98549e+03 1.19564e+04 2.18042e+01 5.80408e+01 -8.90663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41954e+04 -1.50421e+04 -1.23282e+05 3.01586e+04 -9.31234e+04 Temperature Pressure (bar) Constr. rmsd 2.95377e+02 9.62258e+00 1.97817e-04 DD step 214404999 load imb.: force 22.5% Step Time Lambda 214405000 4288100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96968e+03 1.19035e+04 2.10569e+01 6.11828e+01 -8.94277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42215e+04 -1.50108e+04 -1.23705e+05 3.07117e+04 -9.29929e+04 Temperature Pressure (bar) Constr. rmsd 3.00794e+02 1.09572e+02 1.95875e-04 DD step 214409999 load imb.: force 20.0% Step Time Lambda 214410000 4288200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08059e+03 1.18802e+04 1.29012e+01 7.23519e+01 -8.89431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39853e+04 -1.50222e+04 -1.22905e+05 3.07961e+04 -9.21085e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 4.42575e+01 1.96824e-04 DD step 214414999 load imb.: force 19.6% Step Time Lambda 214415000 4288300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91894e+03 1.18177e+04 2.69689e+01 3.75523e+01 -8.91077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39219e+04 -1.49077e+04 -1.23136e+05 3.09553e+04 -9.21808e+04 Temperature Pressure (bar) Constr. rmsd 3.03180e+02 7.46164e+01 2.02045e-04 DD step 214419999 load imb.: force 22.2% Step Time Lambda 214420000 4288400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14161e+03 1.20143e+04 1.75099e+01 6.06010e+01 -8.90224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41016e+04 -1.50874e+04 -1.22977e+05 3.04355e+04 -9.25419e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 -1.11153e+01 2.09073e-04 DD step 214424999 load imb.: force 23.0% Step Time Lambda 214425000 4288500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13155e+03 1.19547e+04 2.16606e+01 7.46931e+01 -8.89508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42293e+04 -1.50195e+04 -1.23017e+05 3.04533e+04 -9.25637e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 -2.50348e+01 1.86482e-04 DD step 214429999 load imb.: force 23.7% Step Time Lambda 214430000 4288600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98391e+03 1.18285e+04 1.30425e+01 6.20702e+01 -8.90389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39334e+04 -1.49491e+04 -1.23034e+05 3.08996e+04 -9.21343e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -4.10047e+01 1.97707e-04 DD step 214434999 load imb.: force 22.7% Step Time Lambda 214435000 4288700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05991e+03 1.19012e+04 2.71475e+01 5.67027e+01 -8.91659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40079e+04 -1.50891e+04 -1.23218e+05 3.06776e+04 -9.25405e+04 Temperature Pressure (bar) Constr. rmsd 3.00460e+02 -3.00015e+01 2.08852e-04 DD step 214439999 load imb.: force 22.9% Step Time Lambda 214440000 4288800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07812e+03 1.18795e+04 2.30667e+01 6.96724e+01 -8.93736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37486e+04 -1.50624e+04 -1.23134e+05 3.04238e+04 -9.27106e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 5.70233e+01 1.87425e-04 DD step 214444999 load imb.: force 20.5% Step Time Lambda 214445000 4288900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13944e+03 1.19903e+04 1.34780e+01 6.02761e+01 -8.93308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35649e+04 -1.48924e+04 -1.22585e+05 3.04677e+04 -9.21169e+04 Temperature Pressure (bar) Constr. rmsd 2.98404e+02 4.07775e+01 2.08174e-04 DD step 214449999 load imb.: force 23.4% Step Time Lambda 214450000 4289000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05489e+03 1.21117e+04 3.24106e+01 7.51335e+01 -8.87799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42950e+04 -1.50516e+04 -1.22852e+05 3.03288e+04 -9.25237e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 2.96882e+01 1.95188e-04 DD step 214454999 load imb.: force 20.8% Step Time Lambda 214455000 4289100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00715e+03 1.19355e+04 2.29743e+01 5.79052e+01 -8.97692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37682e+04 -1.50513e+04 -1.23565e+05 3.06013e+04 -9.29639e+04 Temperature Pressure (bar) Constr. rmsd 2.99713e+02 -2.67418e+01 1.85033e-04 DD step 214459999 load imb.: force 21.2% Step Time Lambda 214460000 4289200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91606e+03 1.21269e+04 1.20204e+01 5.82061e+01 -8.90410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42818e+04 -1.49688e+04 -1.23178e+05 3.12475e+04 -9.19310e+04 Temperature Pressure (bar) Constr. rmsd 3.06041e+02 -1.30956e+01 1.95551e-04 DD step 214464999 load imb.: force 20.6% Step Time Lambda 214465000 4289300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06043e+03 1.18394e+04 1.41421e+01 5.97745e+01 -8.91123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41665e+04 -1.50851e+04 -1.23390e+05 3.11909e+04 -9.21993e+04 Temperature Pressure (bar) Constr. rmsd 3.05487e+02 3.09401e+01 2.17398e-04 DD step 214469999 load imb.: force 20.9% Step Time Lambda 214470000 4289400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20210e+03 1.17724e+04 1.37930e+01 5.15265e+01 -8.96393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35625e+04 -1.49332e+04 -1.23095e+05 3.04702e+04 -9.26249e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 -4.80943e+01 1.90093e-04 DD step 214474999 load imb.: force 21.8% Step Time Lambda 214475000 4289500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95135e+03 1.17163e+04 2.46139e+01 5.04219e+01 -8.94108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35535e+04 -1.49742e+04 -1.23196e+05 3.07355e+04 -9.24604e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -7.44362e+01 2.10053e-04 DD step 214479999 load imb.: force 22.0% Step Time Lambda 214480000 4289600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14779e+03 1.18729e+04 1.62334e+01 4.26377e+01 -8.91050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37862e+04 -1.50656e+04 -1.22877e+05 3.04126e+04 -9.24647e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 -4.45663e+01 2.00106e-04 DD step 214484999 load imb.: force 26.7% Step Time Lambda 214485000 4289700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15253e+03 1.18280e+04 1.97983e+01 6.02435e+01 -8.91776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.50406e+04 -1.23326e+05 3.06312e+04 -9.26948e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 -5.14513e+01 1.99301e-04 DD step 214489999 load imb.: force 22.7% Step Time Lambda 214490000 4289800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12168e+03 1.20016e+04 1.49056e+01 4.93058e+01 -8.94706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34724e+04 -1.48985e+04 -1.22654e+05 3.06011e+04 -9.20529e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -3.59524e+01 1.95684e-04 DD step 214494999 load imb.: force 22.9% Step Time Lambda 214495000 4289900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10749e+03 1.17876e+04 1.52701e+01 6.15464e+01 -8.92490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37564e+04 -1.50753e+04 -1.23109e+05 3.04723e+04 -9.26365e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 -1.25949e+02 1.91362e-04 DD step 214499999 load imb.: force 22.0% Step Time Lambda 214500000 4290000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20829e+03 1.18508e+04 1.15584e+01 4.73360e+01 -8.93940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40303e+04 -1.50256e+04 -1.23332e+05 3.05784e+04 -9.27536e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 4.68330e+01 1.96859e-04 DD step 214504999 load imb.: force 21.7% Step Time Lambda 214505000 4290100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00048e+03 1.16748e+04 8.44205e+00 4.67870e+01 -8.97351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39923e+04 -1.50981e+04 -1.24095e+05 3.07079e+04 -9.33871e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 3.37967e+01 1.94574e-04 DD step 214509999 load imb.: force 20.5% Step Time Lambda 214510000 4290200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05763e+03 1.15409e+04 1.48710e+01 5.59460e+01 -8.87592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38755e+04 -1.49607e+04 -1.22926e+05 3.15510e+04 -9.13750e+04 Temperature Pressure (bar) Constr. rmsd 3.09014e+02 1.46495e+02 2.13303e-04 Writing checkpoint, step 214514760 at Wed Apr 8 15:22:38 2015 DD step 214514999 load imb.: force 20.6% Step Time Lambda 214515000 4290300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88034e+03 1.17149e+04 9.32931e+00 7.27130e+01 -8.97076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35833e+04 -1.49098e+04 -1.23523e+05 3.06451e+04 -9.28784e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -2.51601e+01 1.97627e-04 DD step 214519999 load imb.: force 20.3% Step Time Lambda 214520000 4290400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15253e+03 1.18239e+04 2.30889e+01 6.32338e+01 -8.91864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33849e+04 -1.49079e+04 -1.22416e+05 3.06608e+04 -9.17556e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 -5.57197e+01 1.91096e-04 DD step 214524999 load imb.: force 22.5% Step Time Lambda 214525000 4290500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93749e+03 1.18772e+04 1.38985e+01 7.05981e+01 -8.88642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36583e+04 -1.49420e+04 -1.22565e+05 3.08836e+04 -9.16816e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 -5.25102e+01 1.97090e-04 DD step 214529999 load imb.: force 22.1% Step Time Lambda 214530000 4290600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89409e+03 1.16615e+04 1.68591e+01 5.43280e+01 -9.00083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32151e+04 -1.47452e+04 -1.23342e+05 3.06099e+04 -9.27319e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 -3.25413e+01 1.99948e-04 DD step 214534999 load imb.: force 22.2% Step Time Lambda 214535000 4290700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02489e+03 1.17648e+04 1.05267e+01 6.76031e+01 -8.97680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33896e+04 -1.49934e+04 -1.23283e+05 3.09621e+04 -9.23210e+04 Temperature Pressure (bar) Constr. rmsd 3.03246e+02 -9.21229e+01 2.02329e-04 DD step 214539999 load imb.: force 22.5% Step Time Lambda 214540000 4290800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99697e+03 1.17975e+04 1.87075e+01 6.16842e+01 -8.95297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36298e+04 -1.49800e+04 -1.23265e+05 3.07807e+04 -9.24840e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 -2.82652e+01 2.02016e-04 DD step 214544999 load imb.: force 21.3% Step Time Lambda 214545000 4290900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03953e+03 1.18558e+04 1.44146e+01 5.66292e+01 -8.97218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36312e+04 -1.49434e+04 -1.23330e+05 3.06316e+04 -9.26983e+04 Temperature Pressure (bar) Constr. rmsd 3.00010e+02 -2.20567e+01 1.96672e-04 DD step 214549999 load imb.: force 21.0% Step Time Lambda 214550000 4291000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13920e+03 1.18624e+04 1.13177e+01 9.40154e+01 -8.96039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41207e+04 -1.50111e+04 -1.23629e+05 3.04855e+04 -9.31432e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 -2.18284e+01 1.95128e-04 DD step 214554999 load imb.: force 24.1% Step Time Lambda 214555000 4291100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92008e+03 1.17284e+04 2.06360e+01 6.30611e+01 -8.96583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36571e+04 -1.47884e+04 -1.23372e+05 3.02154e+04 -9.31561e+04 Temperature Pressure (bar) Constr. rmsd 2.95933e+02 2.89518e+01 1.90389e-04 DD step 214559999 load imb.: force 18.7% Step Time Lambda 214560000 4291200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07665e+03 1.19678e+04 1.96717e+01 4.86648e+01 -8.94646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41608e+04 -1.52247e+04 -1.23737e+05 3.08187e+04 -9.29187e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 8.67855e+00 2.10850e-04 DD step 214564999 load imb.: force 22.7% Step Time Lambda 214565000 4291300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03075e+03 1.18652e+04 1.60138e+01 3.16985e+01 -8.87295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33245e+04 -1.49924e+04 -1.22103e+05 3.11153e+04 -9.09875e+04 Temperature Pressure (bar) Constr. rmsd 3.04747e+02 8.31540e+01 1.99794e-04 DD step 214569999 load imb.: force 19.6% Step Time Lambda 214570000 4291400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02638e+03 1.20877e+04 8.74742e+00 5.10853e+01 -8.97792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42590e+04 -1.50514e+04 -1.23916e+05 3.07954e+04 -9.31202e+04 Temperature Pressure (bar) Constr. rmsd 3.01613e+02 2.24008e+01 2.09297e-04 DD step 214574999 load imb.: force 20.2% Step Time Lambda 214575000 4291500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13750e+03 1.18845e+04 1.92594e+01 6.62825e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39250e+04 -1.50599e+04 -1.23271e+05 3.05206e+04 -9.27501e+04 Temperature Pressure (bar) Constr. rmsd 2.98922e+02 3.03812e+01 2.10315e-04 DD step 214579999 load imb.: force 21.4% Step Time Lambda 214580000 4291600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98203e+03 1.19948e+04 3.58849e+01 5.41875e+01 -8.96377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46191e+04 -1.51721e+04 -1.24362e+05 3.01982e+04 -9.41639e+04 Temperature Pressure (bar) Constr. rmsd 2.95764e+02 9.84491e+01 1.92092e-04 DD step 214584999 load imb.: force 20.6% Step Time Lambda 214585000 4291700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92665e+03 1.19538e+04 1.68225e+01 7.45868e+01 -8.91806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36808e+04 -1.50264e+04 -1.22916e+05 3.05796e+04 -9.23363e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 -2.19653e+00 1.96181e-04 DD step 214589999 load imb.: force 21.3% Step Time Lambda 214590000 4291800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83174e+03 1.17847e+04 2.20965e+01 6.06544e+01 -8.95067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40098e+04 -1.49136e+04 -1.23731e+05 3.07945e+04 -9.29364e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 -3.07655e+01 1.92541e-04 DD step 214594999 load imb.: force 20.9% Step Time Lambda 214595000 4291900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96177e+03 1.17010e+04 2.28915e+01 5.67205e+01 -8.87698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39059e+04 -1.49675e+04 -1.22901e+05 3.07200e+04 -9.21808e+04 Temperature Pressure (bar) Constr. rmsd 3.00875e+02 -3.46464e+01 2.03780e-04 DD step 214599999 load imb.: force 21.4% Step Time Lambda 214600000 4292000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94449e+03 1.19590e+04 1.78739e+01 6.38778e+01 -8.96926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41732e+04 -1.51178e+04 -1.23998e+05 3.10687e+04 -9.29297e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 3.42930e+01 2.00977e-04 DD step 214604999 load imb.: force 23.3% Step Time Lambda 214605000 4292100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15098e+03 1.18589e+04 1.78178e+01 4.66107e+01 -8.95629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35864e+04 -1.49803e+04 -1.23055e+05 3.05853e+04 -9.24700e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 2.82103e+01 1.94719e-04 DD step 214609999 load imb.: force 22.8% Step Time Lambda 214610000 4292200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98586e+03 1.18468e+04 2.54482e+01 6.78688e+01 -8.94673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41138e+04 -1.51619e+04 -1.23817e+05 3.11205e+04 -9.26966e+04 Temperature Pressure (bar) Constr. rmsd 3.04797e+02 3.27600e+01 2.01488e-04 DD step 214614999 load imb.: force 21.2% Step Time Lambda 214615000 4292300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01991e+03 1.20653e+04 2.15962e+01 4.46016e+01 -8.90109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32726e+04 -1.49250e+04 -1.22057e+05 3.06944e+04 -9.13628e+04 Temperature Pressure (bar) Constr. rmsd 3.00624e+02 -4.88170e+01 1.93519e-04 DD step 214619999 load imb.: force 23.3% Step Time Lambda 214620000 4292400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11241e+03 1.18633e+04 1.29658e+01 5.83279e+01 -8.95288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41222e+04 -1.50303e+04 -1.23634e+05 3.07093e+04 -9.29250e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 4.63348e+01 2.06449e-04 DD step 214624999 load imb.: force 22.1% Step Time Lambda 214625000 4292500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00297e+03 1.20764e+04 1.52188e+01 4.87118e+01 -8.88023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38759e+04 -1.50220e+04 -1.22557e+05 3.11352e+04 -9.14218e+04 Temperature Pressure (bar) Constr. rmsd 3.04941e+02 4.27284e+01 2.01684e-04 DD step 214629999 load imb.: force 21.3% Step Time Lambda 214630000 4292600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23346e+03 1.20186e+04 2.57884e+01 8.35108e+01 -8.97251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36276e+04 -1.51609e+04 -1.23152e+05 3.05980e+04 -9.25543e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 3.21416e+01 1.96412e-04 DD step 214634999 load imb.: force 22.4% Step Time Lambda 214635000 4292700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88722e+03 1.18118e+04 9.55409e+00 6.00089e+01 -8.87540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42319e+04 -1.49377e+04 -1.23155e+05 3.07589e+04 -9.23961e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 6.67035e+01 2.03712e-04 DD step 214639999 load imb.: force 25.9% Step Time Lambda 214640000 4292800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96946e+03 1.17447e+04 2.12621e+01 4.35724e+01 -8.94594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40140e+04 -1.49670e+04 -1.23661e+05 3.07087e+04 -9.29527e+04 Temperature Pressure (bar) Constr. rmsd 3.00765e+02 2.72247e+01 1.91453e-04 DD step 214644999 load imb.: force 22.1% Step Time Lambda 214645000 4292900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98069e+03 1.17928e+04 1.49628e+01 6.16548e+01 -8.91380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35536e+04 -1.49637e+04 -1.22805e+05 3.05845e+04 -9.22207e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 2.95391e+01 1.84927e-04 DD step 214649999 load imb.: force 22.9% Step Time Lambda 214650000 4293000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07128e+03 1.15745e+04 1.08436e+01 5.59507e+01 -8.90004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39984e+04 -1.48082e+04 -1.23094e+05 3.06344e+04 -9.24601e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 1.05083e+02 1.82355e-04 DD step 214654999 load imb.: force 21.3% Step Time Lambda 214655000 4293100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96007e+03 1.18540e+04 1.50518e+01 4.98449e+01 -8.99026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37851e+04 -1.50570e+04 -1.23866e+05 3.06616e+04 -9.32041e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 6.46764e+00 2.05233e-04 DD step 214659999 load imb.: force 24.3% Step Time Lambda 214660000 4293200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98215e+03 1.18011e+04 1.99947e+01 5.45890e+01 -8.90126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35106e+04 -1.50662e+04 -1.22732e+05 3.08684e+04 -9.18631e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 2.37450e+01 1.97649e-04 DD step 214664999 load imb.: force 20.6% Step Time Lambda 214665000 4293300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13527e+03 1.17805e+04 1.37415e+01 6.08048e+01 -8.91398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37601e+04 -1.51129e+04 -1.23022e+05 3.04312e+04 -9.25913e+04 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 -2.99890e+01 1.90544e-04 DD step 214669999 load imb.: force 21.4% Step Time Lambda 214670000 4293400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04173e+03 1.18220e+04 9.57472e+00 7.64692e+01 -8.92442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36878e+04 -1.50999e+04 -1.23082e+05 3.10677e+04 -9.20144e+04 Temperature Pressure (bar) Constr. rmsd 3.04280e+02 6.28407e+01 1.90933e-04 DD step 214674999 load imb.: force 21.1% Step Time Lambda 214675000 4293500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02988e+03 1.18805e+04 1.45446e+01 6.18972e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34326e+04 -1.49782e+04 -1.22539e+05 3.08593e+04 -9.16795e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 -4.19572e+00 1.93518e-04 DD step 214679999 load imb.: force 20.4% Step Time Lambda 214680000 4293600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17604e+03 1.17968e+04 9.07418e+00 6.57713e+01 -8.93993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38632e+04 -1.49299e+04 -1.23145e+05 3.00435e+04 -9.31012e+04 Temperature Pressure (bar) Constr. rmsd 2.94249e+02 -3.23101e+01 1.89613e-04 DD step 214684999 load imb.: force 22.3% Step Time Lambda 214685000 4293700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22634e+03 1.17351e+04 1.45782e+01 4.62445e+01 -8.97119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36608e+04 -1.49028e+04 -1.23253e+05 3.10174e+04 -9.22359e+04 Temperature Pressure (bar) Constr. rmsd 3.03788e+02 -8.22066e+00 1.99696e-04 DD step 214689999 load imb.: force 19.2% Step Time Lambda 214690000 4293800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06415e+03 1.19175e+04 1.96358e+01 4.13217e+01 -8.95370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.49394e+04 -1.23679e+05 3.06810e+04 -9.29979e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 -1.78000e+01 1.94425e-04 DD step 214694999 load imb.: force 22.6% Step Time Lambda 214695000 4293900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19993e+03 1.15534e+04 1.73087e+01 6.86699e+01 -8.92902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37916e+04 -1.50006e+04 -1.23243e+05 3.03284e+04 -9.29147e+04 Temperature Pressure (bar) Constr. rmsd 2.97039e+02 1.03794e+02 1.96028e-04 DD step 214699999 load imb.: force 22.6% Step Time Lambda 214700000 4294000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98425e+03 1.17547e+04 2.20177e+01 5.81209e+01 -8.91776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40924e+04 -1.51055e+04 -1.23556e+05 3.07401e+04 -9.28162e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 1.59661e+02 1.93920e-04 DD step 214704999 load imb.: force 24.8% Step Time Lambda 214705000 4294100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83122e+03 1.20639e+04 1.02901e+01 6.13200e+01 -8.87361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46891e+04 -1.50014e+04 -1.23460e+05 3.03326e+04 -9.31272e+04 Temperature Pressure (bar) Constr. rmsd 2.97081e+02 -5.24127e+01 1.91907e-04 DD step 214709999 load imb.: force 23.1% Step Time Lambda 214710000 4294200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97921e+03 1.18531e+04 1.56879e+01 5.86801e+01 -8.92955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37620e+04 -1.49591e+04 -1.23110e+05 3.06729e+04 -9.24370e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 9.61673e+00 1.93943e-04 DD step 214714999 load imb.: force 23.0% Step Time Lambda 214715000 4294300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08510e+03 1.18728e+04 1.43790e+01 4.64619e+01 -8.93101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36017e+04 -1.49203e+04 -1.22813e+05 3.10188e+04 -9.17945e+04 Temperature Pressure (bar) Constr. rmsd 3.03801e+02 6.50182e+00 1.97784e-04 DD step 214719999 load imb.: force 22.9% Step Time Lambda 214720000 4294400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92959e+03 1.18103e+04 2.13762e+01 6.35648e+01 -8.89898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39427e+04 -1.48506e+04 -1.22958e+05 3.04973e+04 -9.24609e+04 Temperature Pressure (bar) Constr. rmsd 2.98694e+02 5.14147e+01 1.94187e-04 DD step 214724999 load imb.: force 22.9% Step Time Lambda 214725000 4294500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04789e+03 1.18339e+04 1.25664e+01 5.89978e+01 -8.91971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39619e+04 -1.50488e+04 -1.23255e+05 3.09372e+04 -9.23174e+04 Temperature Pressure (bar) Constr. rmsd 3.03002e+02 8.72221e+00 2.06034e-04 DD step 214729999 load imb.: force 21.8% Step Time Lambda 214730000 4294600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95724e+03 1.17026e+04 6.27646e+00 4.37811e+01 -8.92243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37304e+04 -1.48842e+04 -1.23129e+05 3.01834e+04 -9.29456e+04 Temperature Pressure (bar) Constr. rmsd 2.95620e+02 -2.94886e+01 1.89264e-04 DD step 214734999 load imb.: force 22.5% Step Time Lambda 214735000 4294700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13500e+03 1.17867e+04 2.06430e+01 6.81933e+01 -8.93890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42911e+04 -1.50511e+04 -1.23721e+05 3.06193e+04 -9.31013e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 4.47806e+01 1.92725e-04 DD step 214739999 load imb.: force 21.0% Step Time Lambda 214740000 4294800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91089e+03 1.19767e+04 1.54846e+01 5.46878e+01 -8.92581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38773e+04 -1.50639e+04 -1.23242e+05 3.06802e+04 -9.25614e+04 Temperature Pressure (bar) Constr. rmsd 3.00485e+02 2.82672e+01 1.91053e-04 DD step 214744999 load imb.: force 21.5% Step Time Lambda 214745000 4294900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04506e+03 1.20135e+04 2.13575e+01 8.24870e+01 -8.95033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39357e+04 -1.51746e+04 -1.23451e+05 3.07182e+04 -9.27330e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 -7.37304e+01 2.06621e-04 DD step 214749999 load imb.: force 23.4% Step Time Lambda 214750000 4295000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13506e+03 1.18072e+04 1.54633e+01 4.98231e+01 -8.93632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35625e+04 -1.51139e+04 -1.23032e+05 3.06642e+04 -9.23679e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 -1.31452e+01 2.00626e-04 DD step 214754999 load imb.: force 21.8% Step Time Lambda 214755000 4295100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98680e+03 1.19052e+04 2.76014e+01 6.31705e+01 -8.91119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31230e+04 -1.49472e+04 -1.22199e+05 3.04696e+04 -9.17297e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 -1.29954e+02 1.93150e-04 DD step 214759999 load imb.: force 22.3% Step Time Lambda 214760000 4295200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01441e+03 1.20277e+04 2.63604e+01 7.09567e+01 -8.93514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45780e+04 -1.50187e+04 -1.23809e+05 3.06616e+04 -9.31471e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 5.05791e+01 1.99532e-04 DD step 214764999 load imb.: force 22.1% Step Time Lambda 214765000 4295300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15932e+03 1.19809e+04 2.08710e+01 5.27432e+01 -8.88896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42663e+04 -1.51581e+04 -1.23100e+05 3.07971e+04 -9.23030e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 3.67064e+01 1.95931e-04 DD step 214769999 load imb.: force 22.0% Step Time Lambda 214770000 4295400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00042e+03 1.22233e+04 2.45252e+01 6.60641e+01 -8.96940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46325e+04 -1.52542e+04 -1.24266e+05 3.11768e+04 -9.30896e+04 Temperature Pressure (bar) Constr. rmsd 3.05349e+02 8.98958e+01 1.92159e-04 DD step 214774999 load imb.: force 20.9% Step Time Lambda 214775000 4295500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06072e+03 1.18559e+04 1.25108e+01 6.41457e+01 -8.90073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38473e+04 -1.49852e+04 -1.22847e+05 3.09178e+04 -9.19287e+04 Temperature Pressure (bar) Constr. rmsd 3.02812e+02 3.21748e+01 1.95994e-04 DD step 214779999 load imb.: force 20.1% Step Time Lambda 214780000 4295600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03054e+03 1.18493e+04 1.39352e+01 5.69718e+01 -8.86067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39927e+04 -1.50730e+04 -1.22722e+05 3.05343e+04 -9.21874e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 -2.48929e+01 1.93076e-04 DD step 214784999 load imb.: force 23.0% Step Time Lambda 214785000 4295700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92528e+03 1.18897e+04 3.67507e+01 6.21119e+01 -8.88104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.49334e+04 -1.22747e+05 3.04633e+04 -9.22835e+04 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 6.40721e+01 1.92846e-04 DD step 214789999 load imb.: force 23.3% Step Time Lambda 214790000 4295800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22979e+03 1.20980e+04 2.16030e+01 6.74601e+01 -8.91901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41037e+04 -1.51849e+04 -1.23062e+05 3.07773e+04 -9.22845e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 -5.53548e+01 2.03335e-04 DD step 214794999 load imb.: force 21.5% Step Time Lambda 214795000 4295900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05823e+03 1.18648e+04 1.64582e+01 6.40310e+01 -8.95436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38340e+04 -1.49576e+04 -1.23332e+05 3.05723e+04 -9.27594e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 8.18362e+00 1.91780e-04 DD step 214799999 load imb.: force 21.3% Step Time Lambda 214800000 4296000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05023e+03 1.19358e+04 1.20809e+01 4.95350e+01 -8.91543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41438e+04 -1.49625e+04 -1.23213e+05 3.04846e+04 -9.27284e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 8.84824e+01 1.97680e-04 DD step 214804999 load imb.: force 25.9% Step Time Lambda 214805000 4296100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14087e+03 1.19337e+04 1.64577e+01 4.59195e+01 -8.93226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34926e+04 -1.49234e+04 -1.22602e+05 3.06484e+04 -9.19534e+04 Temperature Pressure (bar) Constr. rmsd 3.00173e+02 5.26275e+01 1.96788e-04 DD step 214809999 load imb.: force 20.6% Step Time Lambda 214810000 4296200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15635e+03 1.20628e+04 1.60078e+01 6.73053e+01 -8.91215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41612e+04 -1.50130e+04 -1.22993e+05 3.08709e+04 -9.21223e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 -4.36660e+01 1.96670e-04 DD step 214814999 load imb.: force 23.6% Step Time Lambda 214815000 4296300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94523e+03 1.16825e+04 1.93424e+01 5.57322e+01 -8.93174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35892e+04 -1.48269e+04 -1.23031e+05 3.07528e+04 -9.22779e+04 Temperature Pressure (bar) Constr. rmsd 3.01196e+02 -4.22863e+01 2.00341e-04 DD step 214819999 load imb.: force 23.0% Step Time Lambda 214820000 4296400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20131e+03 1.17279e+04 1.32550e+01 5.80971e+01 -8.93730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38034e+04 -1.49447e+04 -1.23121e+05 3.08923e+04 -9.22282e+04 Temperature Pressure (bar) Constr. rmsd 3.02562e+02 -5.28268e+01 2.06117e-04 DD step 214824999 load imb.: force 23.6% Step Time Lambda 214825000 4296500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97673e+03 1.19640e+04 2.13749e+01 7.01075e+01 -8.94125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33608e+04 -1.50193e+04 -1.22760e+05 3.03521e+04 -9.24082e+04 Temperature Pressure (bar) Constr. rmsd 2.97272e+02 -5.65724e+00 1.89666e-04 DD step 214829999 load imb.: force 23.5% Step Time Lambda 214830000 4296600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96842e+03 1.18973e+04 1.18149e+01 5.45521e+01 -8.91076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37080e+04 -1.49010e+04 -1.22784e+05 3.09494e+04 -9.18350e+04 Temperature Pressure (bar) Constr. rmsd 3.03122e+02 2.05889e+01 1.98953e-04 DD step 214834999 load imb.: force 20.8% Step Time Lambda 214835000 4296700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91777e+03 1.18144e+04 2.21801e+01 5.52181e+01 -8.87070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.49528e+04 -1.23603e+05 3.09219e+04 -9.26806e+04 Temperature Pressure (bar) Constr. rmsd 3.02853e+02 1.14489e+02 2.07697e-04 DD step 214839999 load imb.: force 20.4% Step Time Lambda 214840000 4296800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07044e+03 1.21927e+04 1.76693e+01 4.57488e+01 -8.91582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.51680e+04 -1.23207e+05 3.13139e+04 -9.18932e+04 Temperature Pressure (bar) Constr. rmsd 3.06692e+02 -4.72125e+01 2.04745e-04 DD step 214844999 load imb.: force 22.6% Step Time Lambda 214845000 4296900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92482e+03 1.18913e+04 2.49734e+01 4.61814e+01 -8.87411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41790e+04 -1.50891e+04 -1.23122e+05 3.02948e+04 -9.28272e+04 Temperature Pressure (bar) Constr. rmsd 2.96710e+02 1.04235e+02 1.98759e-04 DD step 214849999 load imb.: force 20.5% Step Time Lambda 214850000 4297000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95405e+03 1.19263e+04 2.52225e+01 6.32582e+01 -8.92166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36368e+04 -1.48120e+04 -1.22697e+05 3.09103e+04 -9.17864e+04 Temperature Pressure (bar) Constr. rmsd 3.02739e+02 1.36021e+02 2.06259e-04 DD step 214854999 load imb.: force 20.2% Step Time Lambda 214855000 4297100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90416e+03 1.20332e+04 7.13897e+00 5.16923e+01 -8.86951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.49990e+04 -1.22990e+05 3.04876e+04 -9.25027e+04 Temperature Pressure (bar) Constr. rmsd 2.98599e+02 6.32173e+01 1.97742e-04 DD step 214859999 load imb.: force 19.0% Step Time Lambda 214860000 4297200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06037e+03 1.17905e+04 2.32564e+01 5.26565e+01 -9.00270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41151e+04 -1.51112e+04 -1.24327e+05 3.03468e+04 -9.39797e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 -4.28778e+01 1.96272e-04 DD step 214864999 load imb.: force 22.3% Step Time Lambda 214865000 4297300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06181e+03 1.19111e+04 3.23147e+01 7.24764e+01 -8.89727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34866e+04 -1.49505e+04 -1.22332e+05 3.05445e+04 -9.17876e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -4.24371e+01 1.88090e-04 DD step 214869999 load imb.: force 23.5% Step Time Lambda 214870000 4297400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98983e+03 1.18897e+04 2.18011e+01 6.48541e+01 -8.91845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47000e+04 -1.50410e+04 -1.23959e+05 3.06299e+04 -9.33293e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 -3.43488e+01 1.92536e-04 DD step 214874999 load imb.: force 22.1% Step Time Lambda 214875000 4297500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95979e+03 1.19954e+04 1.88691e+01 6.25719e+01 -8.90712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39442e+04 -1.49568e+04 -1.22936e+05 3.05885e+04 -9.23471e+04 Temperature Pressure (bar) Constr. rmsd 2.99587e+02 -3.43281e+01 1.96602e-04 DD step 214879999 load imb.: force 21.6% Step Time Lambda 214880000 4297600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03932e+03 1.18345e+04 1.78413e+01 8.03886e+01 -8.98139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38616e+04 -1.49294e+04 -1.23633e+05 3.07240e+04 -9.29089e+04 Temperature Pressure (bar) Constr. rmsd 3.00914e+02 -2.56081e+01 2.02306e-04 DD step 214884999 load imb.: force 20.9% Step Time Lambda 214885000 4297700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14136e+03 1.21393e+04 1.77857e+01 7.34508e+01 -8.95632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43648e+04 -1.50912e+04 -1.23647e+05 3.04268e+04 -9.32206e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 3.59147e+01 2.07699e-04 DD step 214889999 load imb.: force 23.4% Step Time Lambda 214890000 4297800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16210e+03 1.18259e+04 1.24752e+01 4.21251e+01 -8.87505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39321e+04 -1.51562e+04 -1.22796e+05 3.07863e+04 -9.20100e+04 Temperature Pressure (bar) Constr. rmsd 3.01525e+02 9.52588e+01 1.93536e-04 DD step 214894999 load imb.: force 19.2% Step Time Lambda 214895000 4297900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07304e+03 1.18705e+04 7.35381e+00 6.19205e+01 -8.85425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40852e+04 -1.49393e+04 -1.22554e+05 3.06155e+04 -9.19387e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -2.13455e+01 1.89200e-04 DD step 214899999 load imb.: force 23.3% Step Time Lambda 214900000 4298000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89690e+03 1.20838e+04 1.22462e+01 4.63323e+01 -8.90387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43149e+04 -1.50416e+04 -1.23356e+05 3.07387e+04 -9.26173e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 -2.30987e+01 1.97632e-04 DD step 214904999 load imb.: force 21.7% Step Time Lambda 214905000 4298100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18321e+03 1.19424e+04 2.16936e+01 5.97941e+01 -8.92580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43081e+04 -1.50972e+04 -1.23456e+05 3.05667e+04 -9.28896e+04 Temperature Pressure (bar) Constr. rmsd 2.99373e+02 6.75299e+01 2.07069e-04 DD step 214909999 load imb.: force 21.0% Step Time Lambda 214910000 4298200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12320e+03 1.18402e+04 1.14268e+01 4.86169e+01 -8.91896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40302e+04 -1.49952e+04 -1.23192e+05 3.08795e+04 -9.23121e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 -3.50568e+01 1.89163e-04 DD step 214914999 load imb.: force 20.7% Step Time Lambda 214915000 4298300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00866e+03 1.19303e+04 1.55993e+01 4.92059e+01 -8.93574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40512e+04 -1.49785e+04 -1.23383e+05 3.05884e+04 -9.27950e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 -8.11168e+01 1.86194e-04 DD step 214919999 load imb.: force 19.6% Step Time Lambda 214920000 4298400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89167e+03 1.19899e+04 2.15330e+01 5.63893e+01 -8.95673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37012e+04 -1.50758e+04 -1.23385e+05 3.02034e+04 -9.31814e+04 Temperature Pressure (bar) Constr. rmsd 2.95815e+02 -3.22327e+01 1.91281e-04 DD step 214924999 load imb.: force 22.8% Step Time Lambda 214925000 4298500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10239e+03 1.21103e+04 1.31956e+01 7.72519e+01 -8.90655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43048e+04 -1.50062e+04 -1.23073e+05 3.07129e+04 -9.23605e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 -4.66957e+01 1.96623e-04 DD step 214929999 load imb.: force 17.9% Step Time Lambda 214930000 4298600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98245e+03 1.19285e+04 1.92243e+01 5.97607e+01 -8.92327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36167e+04 -1.50092e+04 -1.22869e+05 3.03622e+04 -9.25065e+04 Temperature Pressure (bar) Constr. rmsd 2.97371e+02 -2.34086e+01 1.93695e-04 DD step 214934999 load imb.: force 21.8% Step Time Lambda 214935000 4298700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01374e+03 1.19574e+04 1.00992e+01 3.66575e+01 -8.92383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27338e+04 -1.50595e+04 -1.22014e+05 3.07809e+04 -9.12328e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 -3.72960e+01 1.97295e-04 DD step 214939999 load imb.: force 22.8% Step Time Lambda 214940000 4298800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01074e+03 1.21716e+04 1.33056e+01 6.00275e+01 -8.87122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42457e+04 -1.51652e+04 -1.22867e+05 3.04189e+04 -9.24485e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 -4.34317e+01 1.96938e-04 DD step 214944999 load imb.: force 20.6% Step Time Lambda 214945000 4298900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97034e+03 1.17870e+04 1.04016e+01 7.06965e+01 -8.87872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36178e+04 -1.50221e+04 -1.22589e+05 3.08939e+04 -9.16947e+04 Temperature Pressure (bar) Constr. rmsd 3.02579e+02 5.54273e+01 2.15662e-04 DD step 214949999 load imb.: force 19.8% Step Time Lambda 214950000 4299000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86629e+03 1.19118e+04 1.67140e+01 6.33620e+01 -8.93059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42885e+04 -1.50204e+04 -1.23757e+05 3.07239e+04 -9.30328e+04 Temperature Pressure (bar) Constr. rmsd 3.00913e+02 -2.50904e+01 2.01620e-04 DD step 214954999 load imb.: force 22.4% Step Time Lambda 214955000 4299100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99167e+03 1.17107e+04 2.29458e+01 6.33364e+01 -8.86969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.50288e+04 -1.23134e+05 3.07852e+04 -9.23492e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 1.18683e+02 1.97164e-04 DD step 214959999 load imb.: force 22.7% Step Time Lambda 214960000 4299200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16302e+03 1.19057e+04 6.20606e+00 5.78742e+01 -8.89597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37671e+04 -1.49832e+04 -1.22577e+05 3.11885e+04 -9.13886e+04 Temperature Pressure (bar) Constr. rmsd 3.05464e+02 1.26927e+02 2.13929e-04 DD step 214964999 load imb.: force 22.9% Step Time Lambda 214965000 4299300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01602e+03 1.19198e+04 1.55855e+01 4.97087e+01 -8.89454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33344e+04 -1.48996e+04 -1.22178e+05 3.05428e+04 -9.16355e+04 Temperature Pressure (bar) Constr. rmsd 2.99140e+02 -4.33863e+01 1.97565e-04 DD step 214969999 load imb.: force 24.8% Step Time Lambda 214970000 4299400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04679e+03 1.18310e+04 2.53957e+01 4.80172e+01 -8.94365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39197e+04 -1.50165e+04 -1.23421e+05 3.03910e+04 -9.30305e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 9.33099e+01 1.80351e-04 Writing checkpoint, step 214972840 at Wed Apr 8 15:37:38 2015 DD step 214974999 load imb.: force 21.1% Step Time Lambda 214975000 4299500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17545e+03 1.19901e+04 1.47655e+01 5.33995e+01 -8.85645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44207e+04 -1.50276e+04 -1.22779e+05 3.05790e+04 -9.22002e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -1.25627e+01 1.97922e-04 DD step 214979999 load imb.: force 21.6% Step Time Lambda 214980000 4299600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14721e+03 1.21583e+04 9.99657e+00 5.72165e+01 -8.88640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47721e+04 -1.51339e+04 -1.23397e+05 3.06746e+04 -9.27227e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 2.47448e+01 1.98022e-04 DD step 214984999 load imb.: force 21.5% Step Time Lambda 214985000 4299700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00399e+03 1.20112e+04 1.41851e+01 6.69200e+01 -8.90926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39284e+04 -1.49399e+04 -1.22865e+05 3.04921e+04 -9.23725e+04 Temperature Pressure (bar) Constr. rmsd 2.98643e+02 -1.89147e+02 1.95734e-04 DD step 214989999 load imb.: force 22.8% Step Time Lambda 214990000 4299800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90825e+03 1.18886e+04 1.65099e+01 6.19113e+01 -8.93904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33032e+04 -1.48574e+04 -1.22676e+05 3.07279e+04 -9.19478e+04 Temperature Pressure (bar) Constr. rmsd 3.00952e+02 4.29109e+01 2.02715e-04 DD step 214994999 load imb.: force 20.0% Step Time Lambda 214995000 4299900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02453e+03 1.20418e+04 2.56632e+01 7.89102e+01 -8.90619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45700e+04 -1.51012e+04 -1.23562e+05 3.02366e+04 -9.33257e+04 Temperature Pressure (bar) Constr. rmsd 2.96141e+02 2.00250e+01 1.91403e-04 DD step 214999999 load imb.: force 19.8% Step Time Lambda 215000000 4300000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88253e+03 1.20276e+04 1.44660e+01 6.16602e+01 -8.88894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44872e+04 -1.51459e+04 -1.23536e+05 3.04963e+04 -9.30400e+04 Temperature Pressure (bar) Constr. rmsd 2.98684e+02 4.69540e+01 1.97142e-04 DD step 215004999 load imb.: force 22.3% Step Time Lambda 215005000 4300100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03039e+03 1.20698e+04 1.69656e+01 5.15831e+01 -8.95143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40276e+04 -1.51313e+04 -1.23504e+05 3.05315e+04 -9.29730e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 2.52938e+01 1.99260e-04 DD step 215009999 load imb.: force 20.8% Step Time Lambda 215010000 4300200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04789e+03 1.16367e+04 2.38631e+01 5.16555e+01 -8.96861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35331e+04 -1.48589e+04 -1.23318e+05 3.06717e+04 -9.26464e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 2.87488e+01 1.94389e-04 DD step 215014999 load imb.: force 21.0% Step Time Lambda 215015000 4300300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05478e+03 1.18028e+04 1.97816e+01 6.49892e+01 -8.90267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40019e+04 -1.49190e+04 -1.23005e+05 3.06607e+04 -9.23445e+04 Temperature Pressure (bar) Constr. rmsd 3.00294e+02 -2.05876e+01 1.99023e-04 DD step 215019999 load imb.: force 21.6% Step Time Lambda 215020000 4300400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17458e+03 1.18571e+04 2.22673e+01 4.90085e+01 -8.91569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30427e+04 -1.49158e+04 -1.22013e+05 3.07573e+04 -9.12553e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 2.35666e+01 2.00557e-04 DD step 215024999 load imb.: force 20.8% Step Time Lambda 215025000 4300500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18511e+03 1.17165e+04 1.90071e+01 4.30413e+01 -8.95869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34232e+04 -1.50166e+04 -1.23063e+05 3.11878e+04 -9.18752e+04 Temperature Pressure (bar) Constr. rmsd 3.05457e+02 -9.22721e+01 1.96471e-04 DD step 215029999 load imb.: force 23.0% Step Time Lambda 215030000 4300600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05642e+03 1.18994e+04 1.22949e+01 5.34595e+01 -8.90626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40176e+04 -1.50466e+04 -1.23105e+05 3.07654e+04 -9.23398e+04 Temperature Pressure (bar) Constr. rmsd 3.01320e+02 -2.20476e+01 2.02269e-04 DD step 215034999 load imb.: force 22.1% Step Time Lambda 215035000 4300700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06322e+03 1.19188e+04 2.29128e+01 3.98728e+01 -8.93201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42125e+04 -1.50509e+04 -1.23539e+05 3.08209e+04 -9.27178e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 9.62740e+01 1.97199e-04 DD step 215039999 load imb.: force 20.8% Step Time Lambda 215040000 4300800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94004e+03 1.18728e+04 2.15970e+01 5.11144e+01 -8.88952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36982e+04 -1.49338e+04 -1.22642e+05 3.04242e+04 -9.22175e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 -5.50501e+01 1.93161e-04 DD step 215044999 load imb.: force 22.3% Step Time Lambda 215045000 4300900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95700e+03 1.19263e+04 1.35813e+01 6.58969e+01 -8.89019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37785e+04 -1.50272e+04 -1.22745e+05 3.08773e+04 -9.18676e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 4.63462e+01 2.01378e-04 DD step 215049999 load imb.: force 23.3% Step Time Lambda 215050000 4301000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89155e+03 1.19178e+04 1.37701e+01 4.70752e+01 -8.91362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36295e+04 -1.50322e+04 -1.22928e+05 3.05522e+04 -9.23754e+04 Temperature Pressure (bar) Constr. rmsd 2.99232e+02 -4.85003e+01 1.98930e-04 DD step 215054999 load imb.: force 27.0% Step Time Lambda 215055000 4301100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05996e+03 1.19647e+04 1.29726e+01 5.95730e+01 -8.90082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36046e+04 -1.49100e+04 -1.22426e+05 3.12540e+04 -9.11717e+04 Temperature Pressure (bar) Constr. rmsd 3.06105e+02 -1.22600e+01 2.07164e-04 DD step 215059999 load imb.: force 20.5% Step Time Lambda 215060000 4301200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03884e+03 1.17467e+04 6.26395e+00 4.00498e+01 -8.96568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35045e+04 -1.49255e+04 -1.23255e+05 3.12863e+04 -9.19686e+04 Temperature Pressure (bar) Constr. rmsd 3.06422e+02 1.00984e+01 1.99331e-04 DD step 215064999 load imb.: force 20.1% Step Time Lambda 215065000 4301300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12134e+03 1.18426e+04 1.32325e+01 6.93967e+01 -8.90828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36245e+04 -1.49589e+04 -1.22620e+05 3.07628e+04 -9.18568e+04 Temperature Pressure (bar) Constr. rmsd 3.01294e+02 3.95689e+01 1.96544e-04 DD step 215069999 load imb.: force 22.4% Step Time Lambda 215070000 4301400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17977e+03 1.18814e+04 8.24466e+00 7.40656e+01 -8.86473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39031e+04 -1.49494e+04 -1.22356e+05 3.04303e+04 -9.19260e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 1.82553e+01 2.05378e-04 DD step 215074999 load imb.: force 23.0% Step Time Lambda 215075000 4301500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92209e+03 1.16799e+04 1.05723e+01 5.63483e+01 -8.88718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37072e+04 -1.48990e+04 -1.22809e+05 3.03591e+04 -9.24500e+04 Temperature Pressure (bar) Constr. rmsd 2.97340e+02 2.18184e+01 1.97473e-04 DD step 215079999 load imb.: force 21.5% Step Time Lambda 215080000 4301600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02099e+03 1.22498e+04 1.48711e+01 4.39347e+01 -8.89068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48942e+04 -1.51603e+04 -1.23632e+05 3.04211e+04 -9.32107e+04 Temperature Pressure (bar) Constr. rmsd 2.97947e+02 9.98173e+01 1.96552e-04 DD step 215084999 load imb.: force 25.0% Step Time Lambda 215085000 4301700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85234e+03 1.19007e+04 1.86472e+01 8.34806e+01 -8.88509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44774e+04 -1.49417e+04 -1.23415e+05 3.08779e+04 -9.25369e+04 Temperature Pressure (bar) Constr. rmsd 3.02422e+02 4.96806e+01 2.06151e-04 DD step 215089999 load imb.: force 22.5% Step Time Lambda 215090000 4301800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09636e+03 1.16542e+04 2.34168e+01 8.25487e+01 -8.91252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39172e+04 -1.48885e+04 -1.23074e+05 3.12813e+04 -9.17931e+04 Temperature Pressure (bar) Constr. rmsd 3.06373e+02 2.72788e+01 1.97565e-04 DD step 215094999 load imb.: force 20.6% Step Time Lambda 215095000 4301900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99000e+03 1.21054e+04 1.41461e+01 5.27681e+01 -8.91556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45993e+04 -1.52784e+04 -1.23871e+05 3.06549e+04 -9.32160e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -3.70067e+01 2.04252e-04 DD step 215099999 load imb.: force 24.7% Step Time Lambda 215100000 4302000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94577e+03 1.19037e+04 1.31861e+01 5.96327e+01 -8.86348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36742e+04 -1.49323e+04 -1.22319e+05 3.02581e+04 -9.20610e+04 Temperature Pressure (bar) Constr. rmsd 2.96351e+02 -7.18091e+01 1.89884e-04 DD step 215104999 load imb.: force 21.8% Step Time Lambda 215105000 4302100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05319e+03 1.18603e+04 1.43815e+01 6.57079e+01 -8.89882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39347e+04 -1.51064e+04 -1.23036e+05 3.07094e+04 -9.23264e+04 Temperature Pressure (bar) Constr. rmsd 3.00771e+02 -3.95188e+01 2.08180e-04 DD step 215109999 load imb.: force 21.6% Step Time Lambda 215110000 4302200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93855e+03 1.18852e+04 9.29647e+00 5.21924e+01 -8.91105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38578e+04 -1.49460e+04 -1.23029e+05 3.05781e+04 -9.24509e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 6.49257e+01 2.02360e-04 DD step 215114999 load imb.: force 23.6% Step Time Lambda 215115000 4302300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04261e+03 1.19926e+04 7.15799e+00 7.07678e+01 -8.92832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37113e+04 -1.51492e+04 -1.23031e+05 3.03188e+04 -9.27117e+04 Temperature Pressure (bar) Constr. rmsd 2.96946e+02 -4.42162e+01 1.88371e-04 DD step 215119999 load imb.: force 19.5% Step Time Lambda 215120000 4302400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08512e+03 1.20007e+04 1.34668e+01 8.28149e+01 -8.92269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38459e+04 -1.50184e+04 -1.22909e+05 3.06096e+04 -9.22995e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 -8.98454e+00 1.91728e-04 DD step 215124999 load imb.: force 19.2% Step Time Lambda 215125000 4302500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06265e+03 1.17774e+04 1.53887e+01 6.56239e+01 -8.91224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31516e+04 -1.49270e+04 -1.22280e+05 3.07970e+04 -9.14830e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 4.66235e+01 1.97792e-04 DD step 215129999 load imb.: force 21.0% Step Time Lambda 215130000 4302600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06276e+03 1.19900e+04 3.26747e+01 5.24300e+01 -8.92366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43691e+04 -1.50980e+04 -1.23566e+05 3.04292e+04 -9.31367e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 6.08039e+00 1.97399e-04 DD step 215134999 load imb.: force 20.1% Step Time Lambda 215135000 4302700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33287e+03 1.19944e+04 2.02868e+01 7.47295e+01 -8.93263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41220e+04 -1.51926e+04 -1.23219e+05 3.06962e+04 -9.25224e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 1.99185e+01 1.97652e-04 DD step 215139999 load imb.: force 22.4% Step Time Lambda 215140000 4302800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19835e+03 1.18577e+04 1.76868e+01 3.71979e+01 -8.85432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41805e+04 -1.50102e+04 -1.22623e+05 3.12866e+04 -9.13363e+04 Temperature Pressure (bar) Constr. rmsd 3.06424e+02 -8.72598e+00 2.04809e-04 DD step 215144999 load imb.: force 26.2% Step Time Lambda 215145000 4302900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88033e+03 1.19024e+04 1.14493e+01 4.95482e+01 -8.84918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41129e+04 -1.51188e+04 -1.22880e+05 3.11114e+04 -9.17684e+04 Temperature Pressure (bar) Constr. rmsd 3.04709e+02 7.44519e+01 1.94268e-04 DD step 215149999 load imb.: force 22.3% Step Time Lambda 215150000 4303000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96881e+03 1.18912e+04 2.17494e+01 4.43738e+01 -8.90593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40293e+04 -1.50262e+04 -1.23189e+05 3.08076e+04 -9.23810e+04 Temperature Pressure (bar) Constr. rmsd 3.01733e+02 2.07495e+01 2.04179e-04 DD step 215154999 load imb.: force 21.4% Step Time Lambda 215155000 4303100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99700e+03 1.16734e+04 1.98570e+01 4.84026e+01 -8.93474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34391e+04 -1.49575e+04 -1.23005e+05 3.07208e+04 -9.22845e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 -1.97871e+01 1.83114e-04 DD step 215159999 load imb.: force 24.9% Step Time Lambda 215160000 4303200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09134e+03 1.18376e+04 1.01812e+01 5.44934e+01 -8.90100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40002e+04 -1.49976e+04 -1.23014e+05 3.01274e+04 -9.28867e+04 Temperature Pressure (bar) Constr. rmsd 2.95071e+02 9.78128e+01 2.00915e-04 DD step 215164999 load imb.: force 19.1% Step Time Lambda 215165000 4303300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14502e+03 1.20265e+04 6.19575e+00 8.69299e+01 -8.93207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41035e+04 -1.51370e+04 -1.23297e+05 3.09732e+04 -9.23234e+04 Temperature Pressure (bar) Constr. rmsd 3.03354e+02 2.61782e+01 2.02879e-04 DD step 215169999 load imb.: force 24.0% Step Time Lambda 215170000 4303400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19287e+03 1.19440e+04 1.18883e+01 3.83391e+01 -8.91828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41477e+04 -1.51757e+04 -1.23319e+05 3.12504e+04 -9.20686e+04 Temperature Pressure (bar) Constr. rmsd 3.06070e+02 3.24069e+01 2.01649e-04 DD step 215174999 load imb.: force 19.1% Step Time Lambda 215175000 4303500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98512e+03 1.20074e+04 1.57948e+01 6.53644e+01 -8.92232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43816e+04 -1.49584e+04 -1.23490e+05 3.09137e+04 -9.25760e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 8.94447e+00 1.91824e-04 DD step 215179999 load imb.: force 20.9% Step Time Lambda 215180000 4303600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04168e+03 1.21445e+04 1.71652e+01 4.61529e+01 -8.97275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39752e+04 -1.50952e+04 -1.23548e+05 3.10028e+04 -9.25455e+04 Temperature Pressure (bar) Constr. rmsd 3.03645e+02 2.78174e+01 1.97972e-04 DD step 215184999 load imb.: force 19.8% Step Time Lambda 215185000 4303700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25865e+03 1.20465e+04 1.38046e+01 6.30777e+01 -8.92375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42148e+04 -1.50321e+04 -1.23103e+05 3.01708e+04 -9.29317e+04 Temperature Pressure (bar) Constr. rmsd 2.95496e+02 -7.68197e+01 1.86235e-04 DD step 215189999 load imb.: force 25.3% Step Time Lambda 215190000 4303800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26060e+03 1.17354e+04 1.49310e+01 5.83819e+01 -8.95349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38198e+04 -1.50168e+04 -1.23302e+05 3.06904e+04 -9.26117e+04 Temperature Pressure (bar) Constr. rmsd 3.00585e+02 -2.51196e+00 2.07323e-04 DD step 215194999 load imb.: force 21.9% Step Time Lambda 215195000 4303900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96371e+03 1.20571e+04 1.45814e+01 6.37529e+01 -8.90499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39122e+04 -1.51039e+04 -1.22967e+05 3.07924e+04 -9.21744e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 -2.67112e+01 1.96864e-04 DD step 215199999 load imb.: force 21.3% Step Time Lambda 215200000 4304000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04334e+03 1.18862e+04 1.13700e+01 7.02377e+01 -8.92289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37056e+04 -1.50560e+04 -1.22979e+05 3.01857e+04 -9.27936e+04 Temperature Pressure (bar) Constr. rmsd 2.95642e+02 -1.74598e+01 1.98160e-04 DD step 215204999 load imb.: force 23.6% Step Time Lambda 215205000 4304100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01905e+03 1.17701e+04 3.43492e+01 5.80798e+01 -8.86357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45341e+04 -1.51535e+04 -1.23442e+05 3.06780e+04 -9.27638e+04 Temperature Pressure (bar) Constr. rmsd 3.00464e+02 3.56738e+01 1.92209e-04 DD step 215209999 load imb.: force 22.1% Step Time Lambda 215210000 4304200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96380e+03 1.20469e+04 7.30357e+00 6.08368e+01 -8.89442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43287e+04 -1.51078e+04 -1.23302e+05 3.01339e+04 -9.31679e+04 Temperature Pressure (bar) Constr. rmsd 2.95135e+02 4.72651e+01 1.94356e-04 DD step 215214999 load imb.: force 22.1% Step Time Lambda 215215000 4304300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04558e+03 1.20407e+04 1.28801e+01 6.07507e+01 -8.91048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37154e+04 -1.49853e+04 -1.22646e+05 3.06732e+04 -9.19723e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 -2.51465e-01 1.90827e-04 DD step 215219999 load imb.: force 22.7% Step Time Lambda 215220000 4304400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14263e+03 1.18905e+04 1.63756e+01 5.64227e+01 -8.98978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.52243e+04 -1.24127e+05 3.07709e+04 -9.33560e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 6.16319e+01 2.07149e-04 DD step 215224999 load imb.: force 22.7% Step Time Lambda 215225000 4304500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09302e+03 1.18325e+04 8.14854e+00 4.74578e+01 -8.96667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35713e+04 -1.50759e+04 -1.23333e+05 3.09631e+04 -9.23696e+04 Temperature Pressure (bar) Constr. rmsd 3.03256e+02 -3.55859e+01 1.97603e-04 DD step 215229999 load imb.: force 21.4% Step Time Lambda 215230000 4304600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04950e+03 1.19186e+04 2.47721e+01 4.77839e+01 -8.89805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50709e+04 -1.49165e+04 -1.23927e+05 3.07225e+04 -9.32048e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 4.70466e+01 2.03198e-04 DD step 215234999 load imb.: force 20.6% Step Time Lambda 215235000 4304700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03113e+03 1.16963e+04 8.80032e+00 6.54751e+01 -8.90460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37400e+04 -1.49786e+04 -1.22963e+05 3.05971e+04 -9.23657e+04 Temperature Pressure (bar) Constr. rmsd 2.99672e+02 3.22128e+01 1.98313e-04 DD step 215239999 load imb.: force 21.5% Step Time Lambda 215240000 4304800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00818e+03 1.20101e+04 1.48344e+01 4.11131e+01 -8.90889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46411e+04 -1.50845e+04 -1.23740e+05 3.09198e+04 -9.28204e+04 Temperature Pressure (bar) Constr. rmsd 3.02832e+02 -1.14257e+01 2.06095e-04 DD step 215244999 load imb.: force 20.8% Step Time Lambda 215245000 4304900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24258e+03 1.19692e+04 1.45866e+01 4.78974e+01 -8.94641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32716e+04 -1.51268e+04 -1.22588e+05 3.01058e+04 -9.24824e+04 Temperature Pressure (bar) Constr. rmsd 2.94859e+02 8.40511e+00 1.90755e-04 DD step 215249999 load imb.: force 19.9% Step Time Lambda 215250000 4305000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12362e+03 1.19310e+04 2.42037e+01 8.08001e+01 -8.93240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41766e+04 -1.49796e+04 -1.23321e+05 3.08209e+04 -9.24996e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 -4.48482e+01 1.99257e-04 DD step 215254999 load imb.: force 24.8% Step Time Lambda 215255000 4305100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01783e+03 1.18319e+04 2.04613e+01 6.38404e+01 -8.88240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40806e+04 -1.50616e+04 -1.23032e+05 3.05889e+04 -9.24432e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -3.32899e+01 2.02813e-04 DD step 215259999 load imb.: force 22.8% Step Time Lambda 215260000 4305200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13423e+03 1.19614e+04 2.51051e+01 5.93931e+01 -8.90672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40864e+04 -1.50562e+04 -1.23030e+05 3.02589e+04 -9.27707e+04 Temperature Pressure (bar) Constr. rmsd 2.96359e+02 4.33186e+01 1.92241e-04 DD step 215264999 load imb.: force 23.2% Step Time Lambda 215265000 4305300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05114e+03 1.20949e+04 1.42978e+01 6.18438e+01 -8.97466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46795e+04 -1.51871e+04 -1.24391e+05 3.01990e+04 -9.41920e+04 Temperature Pressure (bar) Constr. rmsd 2.95772e+02 -4.14353e+01 1.94815e-04 DD step 215269999 load imb.: force 22.6% Step Time Lambda 215270000 4305400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19646e+03 1.19880e+04 2.13065e+01 5.31135e+01 -8.95549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36630e+04 -1.50976e+04 -1.23057e+05 3.09126e+04 -9.21441e+04 Temperature Pressure (bar) Constr. rmsd 3.02762e+02 -3.20743e+00 1.91813e-04 DD step 215274999 load imb.: force 21.8% Step Time Lambda 215275000 4305500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11574e+03 1.21634e+04 1.95496e+01 9.86396e+01 -8.91339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45175e+04 -1.51819e+04 -1.23436e+05 3.05962e+04 -9.28396e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 -8.15428e+00 1.87314e-04 DD step 215279999 load imb.: force 21.9% Step Time Lambda 215280000 4305600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05873e+03 1.22120e+04 2.53493e+01 6.52194e+01 -8.92062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48136e+04 -1.52324e+04 -1.23891e+05 3.07784e+04 -9.31124e+04 Temperature Pressure (bar) Constr. rmsd 3.01447e+02 -1.36469e+01 2.05733e-04 DD step 215284999 load imb.: force 25.3% Step Time Lambda 215285000 4305700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05313e+03 1.17391e+04 2.68641e+01 5.80354e+01 -8.91723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43943e+04 -1.50283e+04 -1.23718e+05 3.03266e+04 -9.33911e+04 Temperature Pressure (bar) Constr. rmsd 2.97022e+02 -1.73714e+01 1.92767e-04 DD step 215289999 load imb.: force 22.5% Step Time Lambda 215290000 4305800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71342e+03 1.21193e+04 1.13301e+01 7.27487e+01 -8.85754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50261e+04 -1.51216e+04 -1.23806e+05 3.05488e+04 -9.32576e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 3.76165e+01 1.95677e-04 DD step 215294999 load imb.: force 18.8% Step Time Lambda 215295000 4305900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12006e+03 1.20061e+04 1.97727e+01 4.42137e+01 -8.95562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36165e+04 -1.50460e+04 -1.23029e+05 3.06752e+04 -9.23534e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 3.29621e+01 1.92692e-04 DD step 215299999 load imb.: force 21.9% Step Time Lambda 215300000 4306000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25958e+03 1.17310e+04 1.80507e+01 5.58059e+01 -8.96885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33599e+04 -1.50457e+04 -1.23030e+05 3.01271e+04 -9.29026e+04 Temperature Pressure (bar) Constr. rmsd 2.95069e+02 -4.39048e+01 2.02912e-04 DD step 215304999 load imb.: force 21.8% Step Time Lambda 215305000 4306100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24362e+03 1.18615e+04 1.09087e+01 6.02419e+01 -8.96488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39680e+04 -1.51841e+04 -1.23625e+05 3.02354e+04 -9.33892e+04 Temperature Pressure (bar) Constr. rmsd 2.96129e+02 -5.45596e+01 2.03448e-04 DD step 215309999 load imb.: force 24.1% Step Time Lambda 215310000 4306200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02826e+03 1.18022e+04 2.45995e+01 6.23100e+01 -8.94389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38293e+04 -1.50313e+04 -1.23382e+05 3.07497e+04 -9.26325e+04 Temperature Pressure (bar) Constr. rmsd 3.01166e+02 1.97134e+00 1.95467e-04 DD step 215314999 load imb.: force 23.0% Step Time Lambda 215315000 4306300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98214e+03 1.18819e+04 2.22452e+01 4.58716e+01 -8.97479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33825e+04 -1.49878e+04 -1.23186e+05 3.08493e+04 -9.23367e+04 Temperature Pressure (bar) Constr. rmsd 3.02142e+02 5.00490e+01 2.01127e-04 DD step 215319999 load imb.: force 20.8% Step Time Lambda 215320000 4306400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20294e+03 1.18287e+04 1.14197e+01 6.43991e+01 -8.97295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41870e+04 -1.49728e+04 -1.23782e+05 3.06127e+04 -9.31691e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 2.23355e+01 1.89758e-04 DD step 215324999 load imb.: force 21.7% Step Time Lambda 215325000 4306500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07529e+03 1.19167e+04 1.24217e+01 5.61087e+01 -8.89601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38074e+04 -1.49714e+04 -1.22678e+05 3.08620e+04 -9.18163e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 6.10689e+01 2.00507e-04 DD step 215329999 load imb.: force 23.5% Step Time Lambda 215330000 4306600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12275e+03 1.17747e+04 1.58981e+01 6.70707e+01 -8.92989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38856e+04 -1.50389e+04 -1.23243e+05 3.05202e+04 -9.27229e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -1.84039e+01 1.97790e-04 DD step 215334999 load imb.: force 22.4% Step Time Lambda 215335000 4306700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09492e+03 1.18296e+04 2.77839e+01 6.88534e+01 -8.93358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44476e+04 -1.50063e+04 -1.23768e+05 3.09352e+04 -9.28333e+04 Temperature Pressure (bar) Constr. rmsd 3.02983e+02 1.15247e+02 1.97081e-04 DD step 215339999 load imb.: force 20.1% Step Time Lambda 215340000 4306800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97219e+03 1.20807e+04 1.63290e+01 6.43813e+01 -8.86998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44515e+04 -1.51984e+04 -1.23216e+05 3.04046e+04 -9.28114e+04 Temperature Pressure (bar) Constr. rmsd 2.97786e+02 -4.85221e+01 1.88279e-04 DD step 215344999 load imb.: force 21.2% Step Time Lambda 215345000 4306900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05219e+03 1.17198e+04 2.96856e+01 5.29856e+01 -8.91292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39589e+04 -1.50636e+04 -1.23297e+05 3.08393e+04 -9.24578e+04 Temperature Pressure (bar) Constr. rmsd 3.02044e+02 -2.94983e+01 1.98642e-04 DD step 215349999 load imb.: force 22.6% Step Time Lambda 215350000 4307000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94483e+03 1.18054e+04 1.20474e+01 4.42898e+01 -8.88658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45084e+04 -1.49037e+04 -1.23471e+05 3.11605e+04 -9.23110e+04 Temperature Pressure (bar) Constr. rmsd 3.05189e+02 9.53012e+01 1.94632e-04 DD step 215354999 load imb.: force 22.7% Step Time Lambda 215355000 4307100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00055e+03 1.16952e+04 2.33964e+01 4.40075e+01 -8.93889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36265e+04 -1.49136e+04 -1.23166e+05 3.09070e+04 -9.22589e+04 Temperature Pressure (bar) Constr. rmsd 3.02706e+02 6.74363e+01 2.03707e-04 DD step 215359999 load imb.: force 21.8% Step Time Lambda 215360000 4307200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94961e+03 1.19161e+04 1.56021e+01 7.24138e+01 -8.92363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42544e+04 -1.50364e+04 -1.23573e+05 3.05773e+04 -9.29961e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -5.73255e+01 1.95835e-04 DD step 215364999 load imb.: force 21.5% Step Time Lambda 215365000 4307300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11364e+03 1.19797e+04 1.98496e+01 5.78212e+01 -8.91332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40418e+04 -1.50570e+04 -1.23061e+05 3.07043e+04 -9.23568e+04 Temperature Pressure (bar) Constr. rmsd 3.00722e+02 -5.26454e+01 2.02942e-04 DD step 215369999 load imb.: force 22.6% Step Time Lambda 215370000 4307400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95458e+03 1.19452e+04 1.84634e+01 6.69402e+01 -8.94810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38362e+04 -1.49696e+04 -1.23302e+05 3.09311e+04 -9.23705e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 2.32572e+01 2.08654e-04 DD step 215374999 load imb.: force 20.3% Step Time Lambda 215375000 4307500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05277e+03 1.18179e+04 1.48716e+01 4.83641e+01 -8.91597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36981e+04 -1.50318e+04 -1.22956e+05 3.07540e+04 -9.22016e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 5.61346e+01 2.05875e-04 DD step 215379999 load imb.: force 22.3% Step Time Lambda 215380000 4307600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24963e+03 1.20030e+04 2.35406e+01 6.93100e+01 -8.92317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40150e+04 -1.51723e+04 -1.23073e+05 3.02135e+04 -9.28600e+04 Temperature Pressure (bar) Constr. rmsd 2.95914e+02 -7.32547e+01 1.96867e-04 DD step 215384999 load imb.: force 19.7% Step Time Lambda 215385000 4307700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83508e+03 1.16013e+04 1.38558e+01 6.91756e+01 -8.94678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29501e+04 -1.47504e+04 -1.22649e+05 3.07616e+04 -9.18873e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 -6.75240e+01 1.98416e-04 DD step 215389999 load imb.: force 19.9% Step Time Lambda 215390000 4307800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96398e+03 1.18314e+04 1.17096e+01 4.03930e+01 -8.93978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36531e+04 -1.48275e+04 -1.23031e+05 3.08457e+04 -9.21852e+04 Temperature Pressure (bar) Constr. rmsd 3.02106e+02 -5.78914e+01 1.95297e-04 DD step 215394999 load imb.: force 21.2% Step Time Lambda 215395000 4307900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88512e+03 1.20766e+04 1.35409e+01 6.14818e+01 -8.91865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41711e+04 -1.50185e+04 -1.23339e+05 3.07842e+04 -9.25551e+04 Temperature Pressure (bar) Constr. rmsd 3.01504e+02 -7.85983e+00 2.02552e-04 DD step 215399999 load imb.: force 22.0% Step Time Lambda 215400000 4308000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01812e+03 1.18414e+04 2.66509e+01 3.35694e+01 -8.90733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42921e+04 -1.49955e+04 -1.23441e+05 3.08024e+04 -9.26387e+04 Temperature Pressure (bar) Constr. rmsd 3.01682e+02 7.86068e+01 1.90030e-04 DD step 215404999 load imb.: force 21.2% Step Time Lambda 215405000 4308100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00201e+03 1.21132e+04 1.90324e+01 5.09136e+01 -8.94560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48688e+04 -1.49901e+04 -1.24130e+05 3.11808e+04 -9.29490e+04 Temperature Pressure (bar) Constr. rmsd 3.05388e+02 -1.23240e+01 2.05197e-04 DD step 215409999 load imb.: force 22.2% Step Time Lambda 215410000 4308200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13291e+03 1.16962e+04 2.10476e+01 5.70901e+01 -8.92490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41218e+04 -1.49409e+04 -1.23405e+05 3.09597e+04 -9.24449e+04 Temperature Pressure (bar) Constr. rmsd 3.03223e+02 -2.75659e+01 1.92323e-04 DD step 215414999 load imb.: force 20.6% Step Time Lambda 215415000 4308300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29731e+03 1.19443e+04 2.27817e+01 4.99805e+01 -8.91195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42457e+04 -1.51072e+04 -1.23158e+05 3.07997e+04 -9.23582e+04 Temperature Pressure (bar) Constr. rmsd 3.01656e+02 3.28599e+01 2.03457e-04 DD step 215419999 load imb.: force 22.5% Step Time Lambda 215420000 4308400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96892e+03 1.18516e+04 1.46809e+01 8.83152e+01 -8.91197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39710e+04 -1.50511e+04 -1.23218e+05 3.07542e+04 -9.24641e+04 Temperature Pressure (bar) Constr. rmsd 3.01210e+02 3.75397e+00 2.01389e-04 DD step 215424999 load imb.: force 21.2% Step Time Lambda 215425000 4308500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90078e+03 1.17898e+04 2.01764e+01 5.33040e+01 -8.91460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.48970e+04 -1.23185e+05 3.06466e+04 -9.25384e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 4.94906e+01 1.95177e-04 DD step 215429999 load imb.: force 22.1% Step Time Lambda 215430000 4308600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96674e+03 1.19965e+04 1.01061e+01 4.97104e+01 -8.93070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41919e+04 -1.50688e+04 -1.23545e+05 3.05610e+04 -9.29836e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 4.19298e+01 2.01006e-04 Writing checkpoint, step 215430495 at Wed Apr 8 15:52:38 2015 DD step 215434999 load imb.: force 21.0% Step Time Lambda 215435000 4308700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10204e+03 1.18225e+04 9.76328e+00 6.62492e+01 -8.93464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35698e+04 -1.50644e+04 -1.22980e+05 3.04318e+04 -9.25484e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 -2.20854e+01 1.97470e-04 DD step 215439999 load imb.: force 20.1% Step Time Lambda 215440000 4308800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17359e+03 1.20782e+04 1.17269e+01 5.13444e+01 -8.95261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39786e+04 -1.50163e+04 -1.23206e+05 3.05445e+04 -9.26616e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 -2.79221e-01 1.98336e-04 DD step 215444999 load imb.: force 19.9% Step Time Lambda 215445000 4308900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18927e+03 1.17493e+04 3.54015e+01 6.22441e+01 -8.98895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36116e+04 -1.49769e+04 -1.23442e+05 3.06031e+04 -9.28387e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 -4.56455e+01 1.96354e-04 DD step 215449999 load imb.: force 22.4% Step Time Lambda 215450000 4309000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20253e+03 1.19473e+04 1.34360e+01 5.15696e+01 -8.95815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40975e+04 -1.49381e+04 -1.23402e+05 3.05775e+04 -9.28247e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 3.22493e+01 1.93720e-04 DD step 215454999 load imb.: force 24.2% Step Time Lambda 215455000 4309100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95416e+03 1.19311e+04 2.01833e+01 3.47261e+01 -8.97450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.50468e+04 -1.24110e+05 3.06521e+04 -9.34576e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 1.16019e+01 1.95075e-04 DD step 215459999 load imb.: force 23.1% Step Time Lambda 215460000 4309200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00120e+03 1.17309e+04 1.10644e+01 7.47725e+01 -9.00392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38354e+04 -1.49988e+04 -1.24055e+05 3.06133e+04 -9.34422e+04 Temperature Pressure (bar) Constr. rmsd 2.99830e+02 -6.40603e+01 1.90230e-04 DD step 215464999 load imb.: force 21.5% Step Time Lambda 215465000 4309300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00184e+03 1.16948e+04 6.15994e+00 6.16316e+01 -8.90467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41875e+04 -1.49475e+04 -1.23417e+05 3.10607e+04 -9.23566e+04 Temperature Pressure (bar) Constr. rmsd 3.04212e+02 7.84597e+01 2.11021e-04 DD step 215469999 load imb.: force 20.7% Step Time Lambda 215470000 4309400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03740e+03 1.19325e+04 1.79559e+01 7.01996e+01 -8.95202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41447e+04 -1.50132e+04 -1.23620e+05 3.11007e+04 -9.25193e+04 Temperature Pressure (bar) Constr. rmsd 3.04604e+02 -2.24367e+01 1.92696e-04 DD step 215474999 load imb.: force 23.1% Step Time Lambda 215475000 4309500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99840e+03 1.18605e+04 2.38184e+01 6.12521e+01 -8.93756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37968e+04 -1.48414e+04 -1.23070e+05 3.07608e+04 -9.23092e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 -9.77894e+00 1.93882e-04 DD step 215479999 load imb.: force 21.1% Step Time Lambda 215480000 4309600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99091e+03 1.19700e+04 9.47526e+00 5.79276e+01 -8.94554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39423e+04 -1.50152e+04 -1.23385e+05 3.11181e+04 -9.22665e+04 Temperature Pressure (bar) Constr. rmsd 3.04774e+02 -6.33246e+01 2.05119e-04 DD step 215484999 load imb.: force 22.8% Step Time Lambda 215485000 4309700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00823e+03 1.17956e+04 1.51458e+01 5.43905e+01 -8.84661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45640e+04 -1.50526e+04 -1.23209e+05 3.08246e+04 -9.23846e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 1.16360e+02 2.00570e-04 DD step 215489999 load imb.: force 21.5% Step Time Lambda 215490000 4309800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04074e+03 1.19545e+04 2.05211e+01 7.56887e+01 -8.91387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42309e+04 -1.50135e+04 -1.23292e+05 3.09049e+04 -9.23868e+04 Temperature Pressure (bar) Constr. rmsd 3.02686e+02 -1.08517e+01 2.01705e-04 DD step 215494999 load imb.: force 18.2% Step Time Lambda 215495000 4309900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12114e+03 1.18862e+04 1.38731e+01 5.05668e+01 -8.92876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37922e+04 -1.50074e+04 -1.23015e+05 3.09063e+04 -9.21092e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 -4.29323e+01 1.99729e-04 DD step 215499999 load imb.: force 21.3% Step Time Lambda 215500000 4310000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09276e+03 1.17386e+04 1.18203e+01 5.72130e+01 -8.89783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33088e+04 -1.48487e+04 -1.22235e+05 3.02981e+04 -9.19373e+04 Temperature Pressure (bar) Constr. rmsd 2.96743e+02 -1.14906e+02 1.89318e-04 DD step 215504999 load imb.: force 18.6% Step Time Lambda 215505000 4310100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01538e+03 1.18857e+04 1.31500e+01 6.62646e+01 -8.92266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39025e+04 -1.50139e+04 -1.23163e+05 3.06107e+04 -9.25519e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 3.08736e+01 2.00291e-04 DD step 215509999 load imb.: force 20.2% Step Time Lambda 215510000 4310200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09362e+03 1.18209e+04 8.77906e+00 5.76116e+01 -8.93089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34130e+04 -1.49228e+04 -1.22664e+05 3.07647e+04 -9.18990e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 3.95589e+00 1.95588e-04 DD step 215514999 load imb.: force 22.1% Step Time Lambda 215515000 4310300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21656e+03 1.19672e+04 1.48804e+01 5.08133e+01 -8.94453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39874e+04 -1.50918e+04 -1.23275e+05 3.11010e+04 -9.21741e+04 Temperature Pressure (bar) Constr. rmsd 3.04606e+02 -1.62401e+00 2.10849e-04 DD step 215519999 load imb.: force 20.4% Step Time Lambda 215520000 4310400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90935e+03 1.16693e+04 8.25591e+00 4.26678e+01 -8.92493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37915e+04 -1.48263e+04 -1.23237e+05 3.09367e+04 -9.23008e+04 Temperature Pressure (bar) Constr. rmsd 3.02998e+02 4.07959e+01 1.96602e-04 DD step 215524999 load imb.: force 21.8% Step Time Lambda 215525000 4310500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81452e+03 1.20160e+04 1.04946e+01 5.78210e+01 -8.91566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39167e+04 -1.48892e+04 -1.23064e+05 3.05800e+04 -9.24836e+04 Temperature Pressure (bar) Constr. rmsd 2.99504e+02 -1.34663e+00 1.92569e-04 DD step 215529999 load imb.: force 20.7% Step Time Lambda 215530000 4310600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89842e+03 1.17168e+04 1.32477e+01 5.21495e+01 -8.97762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36258e+04 -1.49775e+04 -1.23699e+05 3.05995e+04 -9.30995e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 -3.04616e+00 2.05104e-04 DD step 215534999 load imb.: force 25.6% Step Time Lambda 215535000 4310700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12784e+03 1.19170e+04 2.52765e+01 4.90716e+01 -8.94467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36685e+04 -1.50488e+04 -1.23045e+05 3.04393e+04 -9.26055e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 -1.10740e+02 1.85309e-04 DD step 215539999 load imb.: force 27.1% Step Time Lambda 215540000 4310800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10947e+03 1.17859e+04 1.83176e+01 4.95029e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42006e+04 -1.50567e+04 -1.23610e+05 3.02130e+04 -9.33974e+04 Temperature Pressure (bar) Constr. rmsd 2.95909e+02 3.95945e+01 1.96751e-04 DD step 215544999 load imb.: force 19.3% Step Time Lambda 215545000 4310900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18654e+03 1.17656e+04 2.12430e+01 5.80883e+01 -8.88418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35193e+04 -1.50463e+04 -1.22376e+05 3.08826e+04 -9.14932e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 -1.20862e+01 2.02110e-04 DD step 215549999 load imb.: force 22.2% Step Time Lambda 215550000 4311000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02133e+03 1.17541e+04 1.18415e+01 7.54641e+01 -8.92529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38597e+04 -1.49773e+04 -1.23227e+05 3.10130e+04 -9.22142e+04 Temperature Pressure (bar) Constr. rmsd 3.03745e+02 -9.08811e+01 1.94611e-04 DD step 215554999 load imb.: force 22.1% Step Time Lambda 215555000 4311100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08012e+03 1.18158e+04 1.00565e+01 5.42753e+01 -8.86078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40755e+04 -1.49836e+04 -1.22707e+05 3.06955e+04 -9.20112e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 -6.16930e+01 1.89289e-04 DD step 215559999 load imb.: force 21.3% Step Time Lambda 215560000 4311200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25395e+03 1.19529e+04 1.45818e+01 5.61951e+01 -8.93534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40331e+04 -1.51859e+04 -1.23295e+05 3.02588e+04 -9.30360e+04 Temperature Pressure (bar) Constr. rmsd 2.96358e+02 -3.26313e+01 1.92955e-04 DD step 215564999 load imb.: force 23.1% Step Time Lambda 215565000 4311300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92008e+03 1.17741e+04 1.61202e+01 5.66346e+01 -8.89741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33493e+04 -1.50260e+04 -1.22583e+05 3.05708e+04 -9.20117e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 -3.43274e+01 2.07146e-04 DD step 215569999 load imb.: force 24.8% Step Time Lambda 215570000 4311400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95943e+03 1.17277e+04 2.12890e+01 6.32409e+01 -8.93527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39867e+04 -1.49648e+04 -1.23533e+05 3.06857e+04 -9.28469e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 -9.05977e+01 1.81961e-04 DD step 215574999 load imb.: force 21.7% Step Time Lambda 215575000 4311500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19086e+03 1.18359e+04 1.76178e+01 5.22173e+01 -8.97750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42285e+04 -1.50530e+04 -1.23960e+05 3.09678e+04 -9.29922e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 -2.66663e+01 1.93691e-04 DD step 215579999 load imb.: force 19.0% Step Time Lambda 215580000 4311600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80089e+03 1.19116e+04 1.66048e+01 8.61992e+01 -8.94418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38865e+04 -1.50757e+04 -1.23589e+05 3.04462e+04 -9.31424e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -6.05630e+01 1.93536e-04 DD step 215584999 load imb.: force 22.7% Step Time Lambda 215585000 4311700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18014e+03 1.20803e+04 2.63745e+01 5.54737e+01 -8.94858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42968e+04 -1.51789e+04 -1.23619e+05 3.07965e+04 -9.28227e+04 Temperature Pressure (bar) Constr. rmsd 3.01624e+02 2.22255e+01 1.93631e-04 DD step 215589999 load imb.: force 19.9% Step Time Lambda 215590000 4311800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07477e+03 1.17848e+04 1.33063e+01 6.35612e+01 -8.92328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38896e+04 -1.50531e+04 -1.23239e+05 3.05802e+04 -9.26588e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 1.10788e+01 1.95106e-04 DD step 215594999 load imb.: force 21.0% Step Time Lambda 215595000 4311900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89345e+03 1.19124e+04 1.58730e+01 5.43389e+01 -8.93440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43663e+04 -1.49532e+04 -1.23787e+05 3.01538e+04 -9.36336e+04 Temperature Pressure (bar) Constr. rmsd 2.95330e+02 -6.64829e+01 1.99588e-04 DD step 215599999 load imb.: force 21.1% Step Time Lambda 215600000 4312000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08528e+03 1.19056e+04 1.80240e+01 8.12343e+01 -8.94909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35251e+04 -1.50556e+04 -1.22981e+05 3.07250e+04 -9.22564e+04 Temperature Pressure (bar) Constr. rmsd 3.00924e+02 -7.71352e+01 1.99120e-04 DD step 215604999 load imb.: force 21.4% Step Time Lambda 215605000 4312100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12880e+03 1.18228e+04 2.76829e+01 7.18748e+01 -8.99037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37625e+04 -1.50169e+04 -1.23632e+05 3.03911e+04 -9.32409e+04 Temperature Pressure (bar) Constr. rmsd 2.97654e+02 3.06658e+00 1.95306e-04 DD step 215609999 load imb.: force 22.2% Step Time Lambda 215610000 4312200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93179e+03 1.18759e+04 2.37056e+01 4.11135e+01 -8.91956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38311e+04 -1.49710e+04 -1.23125e+05 3.04732e+04 -9.26520e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -1.12452e+02 1.93915e-04 DD step 215614999 load imb.: force 24.2% Step Time Lambda 215615000 4312300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00942e+03 1.18464e+04 2.58694e+01 6.66657e+01 -8.95378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40065e+04 -1.50968e+04 -1.23693e+05 3.04179e+04 -9.32748e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 4.30091e+01 1.91018e-04 DD step 215619999 load imb.: force 20.9% Step Time Lambda 215620000 4312400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00421e+03 1.18461e+04 8.66285e+00 6.41482e+01 -8.92308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43721e+04 -1.49737e+04 -1.23653e+05 3.04749e+04 -9.31786e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 9.47737e+01 1.96387e-04 DD step 215624999 load imb.: force 21.9% Step Time Lambda 215625000 4312500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99023e+03 1.19177e+04 2.12876e+01 4.82895e+01 -8.91683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43259e+04 -1.50635e+04 -1.23580e+05 3.12303e+04 -9.23498e+04 Temperature Pressure (bar) Constr. rmsd 3.05873e+02 5.64173e+01 2.01349e-04 DD step 215629999 load imb.: force 21.3% Step Time Lambda 215630000 4312600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19418e+03 1.17302e+04 1.28446e+01 5.32311e+01 -8.93343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38152e+04 -1.50239e+04 -1.23183e+05 3.08099e+04 -9.23729e+04 Temperature Pressure (bar) Constr. rmsd 3.01756e+02 5.08873e+01 1.92038e-04 DD step 215634999 load imb.: force 21.8% Step Time Lambda 215635000 4312700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19464e+03 1.18853e+04 1.61906e+01 6.68235e+01 -8.91721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39565e+04 -1.51573e+04 -1.23123e+05 3.10326e+04 -9.20904e+04 Temperature Pressure (bar) Constr. rmsd 3.03937e+02 3.70816e+01 2.05296e-04 DD step 215639999 load imb.: force 24.5% Step Time Lambda 215640000 4312800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11094e+03 1.20097e+04 3.40830e+01 5.05083e+01 -8.98956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45369e+04 -1.50792e+04 -1.24306e+05 3.09378e+04 -9.33687e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 4.26830e+01 1.91561e-04 DD step 215644999 load imb.: force 21.9% Step Time Lambda 215645000 4312900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04544e+03 1.18936e+04 1.71084e+01 4.52053e+01 -8.94651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42326e+04 -1.49417e+04 -1.23638e+05 3.12440e+04 -9.23941e+04 Temperature Pressure (bar) Constr. rmsd 3.06007e+02 -1.00509e+02 2.08665e-04 DD step 215649999 load imb.: force 19.3% Step Time Lambda 215650000 4313000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15732e+03 1.19755e+04 1.41587e+01 5.19444e+01 -9.01584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35517e+04 -1.51612e+04 -1.23672e+05 3.11422e+04 -9.25301e+04 Temperature Pressure (bar) Constr. rmsd 3.05010e+02 -4.58078e+00 2.07486e-04 DD step 215654999 load imb.: force 20.7% Step Time Lambda 215655000 4313100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01225e+03 1.21126e+04 2.15698e+01 5.84846e+01 -8.98031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42282e+04 -1.52462e+04 -1.24073e+05 3.08221e+04 -9.32505e+04 Temperature Pressure (bar) Constr. rmsd 3.01875e+02 -3.94683e+01 2.02024e-04 DD step 215659999 load imb.: force 24.4% Step Time Lambda 215660000 4313200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86820e+03 1.19374e+04 3.81915e+01 7.09880e+01 -8.92919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38814e+04 -1.49904e+04 -1.23249e+05 3.06718e+04 -9.25772e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 2.08710e+01 1.94748e-04 DD step 215664999 load imb.: force 20.2% Step Time Lambda 215665000 4313300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97597e+03 1.17283e+04 1.56720e+01 6.18553e+01 -8.90562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38785e+04 -1.50200e+04 -1.23173e+05 3.03971e+04 -9.27758e+04 Temperature Pressure (bar) Constr. rmsd 2.97713e+02 7.59180e+01 1.96945e-04 DD step 215669999 load imb.: force 22.0% Step Time Lambda 215670000 4313400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83615e+03 1.17963e+04 2.14856e+01 6.55870e+01 -8.89288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40437e+04 -1.49081e+04 -1.23161e+05 3.06423e+04 -9.25188e+04 Temperature Pressure (bar) Constr. rmsd 3.00115e+02 -5.43756e+00 1.98208e-04 DD step 215674999 load imb.: force 20.7% Step Time Lambda 215675000 4313500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11356e+03 1.19101e+04 2.17568e+01 6.48919e+01 -8.89452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43512e+04 -1.50751e+04 -1.23261e+05 3.04519e+04 -9.28092e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 5.94097e+01 2.07589e-04 DD step 215679999 load imb.: force 20.2% Step Time Lambda 215680000 4313600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09438e+03 1.16991e+04 1.62254e+01 5.65882e+01 -8.93108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37567e+04 -1.50518e+04 -1.23253e+05 3.03078e+04 -9.29451e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 3.01399e+01 1.93858e-04 DD step 215684999 load imb.: force 23.1% Step Time Lambda 215685000 4313700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04890e+03 1.19198e+04 1.77810e+01 7.07449e+01 -8.92175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35091e+04 -1.49088e+04 -1.22578e+05 3.03525e+04 -9.22257e+04 Temperature Pressure (bar) Constr. rmsd 2.97276e+02 8.33760e+01 1.97103e-04 DD step 215689999 load imb.: force 22.7% Step Time Lambda 215690000 4313800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82826e+03 1.18728e+04 1.80998e+01 5.59327e+01 -8.95670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35933e+04 -1.50377e+04 -1.23423e+05 3.10139e+04 -9.24090e+04 Temperature Pressure (bar) Constr. rmsd 3.03753e+02 -1.95003e+01 2.07889e-04 DD step 215694999 load imb.: force 21.3% Step Time Lambda 215695000 4313900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09708e+03 1.18501e+04 1.08812e+01 6.99930e+01 -8.92738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33728e+04 -1.49315e+04 -1.22550e+05 3.11103e+04 -9.14397e+04 Temperature Pressure (bar) Constr. rmsd 3.04697e+02 -1.38370e+01 1.97403e-04 DD step 215699999 load imb.: force 21.1% Step Time Lambda 215700000 4314000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00239e+03 1.19576e+04 2.00588e+01 6.65487e+01 -8.90011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45781e+04 -1.51380e+04 -1.23671e+05 3.02647e+04 -9.34060e+04 Temperature Pressure (bar) Constr. rmsd 2.96416e+02 4.86177e+01 1.91267e-04 DD step 215704999 load imb.: force 26.4% Step Time Lambda 215705000 4314100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10171e+03 1.18320e+04 2.11590e+01 4.79517e+01 -8.95473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35023e+04 -1.50800e+04 -1.23127e+05 3.09434e+04 -9.21834e+04 Temperature Pressure (bar) Constr. rmsd 3.03063e+02 2.55270e+01 1.83011e-04 DD step 215709999 load imb.: force 24.7% Step Time Lambda 215710000 4314200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87876e+03 1.19755e+04 2.10702e+01 6.48541e+01 -8.91700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44165e+04 -1.50013e+04 -1.23648e+05 3.08495e+04 -9.27983e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -2.17523e+01 1.92577e-04 DD step 215714999 load imb.: force 21.8% Step Time Lambda 215715000 4314300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71599e+03 1.19633e+04 1.81039e+01 6.38935e+01 -8.93685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34634e+04 -1.48839e+04 -1.22954e+05 3.04350e+04 -9.25195e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 1.33359e+01 2.06503e-04 DD step 215719999 load imb.: force 21.0% Step Time Lambda 215720000 4314400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91342e+03 1.20185e+04 1.67409e+01 5.15865e+01 -8.89649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39711e+04 -1.50178e+04 -1.22954e+05 3.14654e+04 -9.14881e+04 Temperature Pressure (bar) Constr. rmsd 3.08176e+02 2.92812e+00 2.06009e-04 DD step 215724999 load imb.: force 24.5% Step Time Lambda 215725000 4314500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02795e+03 1.23112e+04 1.25875e+01 4.44463e+01 -8.86070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46929e+04 -1.52170e+04 -1.23121e+05 3.07967e+04 -9.23240e+04 Temperature Pressure (bar) Constr. rmsd 3.01626e+02 3.59112e+01 1.87968e-04 DD step 215729999 load imb.: force 19.6% Step Time Lambda 215730000 4314600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17253e+03 1.16828e+04 5.44977e+00 7.28474e+01 -8.94607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31420e+04 -1.49251e+04 -1.22594e+05 3.04662e+04 -9.21279e+04 Temperature Pressure (bar) Constr. rmsd 2.98389e+02 -7.27777e+01 1.90405e-04 DD step 215734999 load imb.: force 20.9% Step Time Lambda 215735000 4314700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11028e+03 1.18661e+04 1.25985e+01 4.91999e+01 -8.90753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40753e+04 -1.49969e+04 -1.23109e+05 3.05050e+04 -9.26043e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 4.15270e+01 1.95642e-04 DD step 215739999 load imb.: force 22.0% Step Time Lambda 215740000 4314800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36462e+03 1.20251e+04 1.67184e+01 5.15352e+01 -8.92556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40822e+04 -1.51554e+04 -1.23035e+05 3.08681e+04 -9.21672e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 -9.50436e+01 1.90826e-04 DD step 215744999 load imb.: force 22.0% Step Time Lambda 215745000 4314900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99669e+03 1.17927e+04 1.17617e+01 4.54545e+01 -8.93467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41661e+04 -1.50212e+04 -1.23687e+05 3.08243e+04 -9.28631e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -4.69476e+01 2.01476e-04 DD step 215749999 load imb.: force 23.2% Step Time Lambda 215750000 4315000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37782e+03 1.16913e+04 1.79325e+01 6.48707e+01 -8.96670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32532e+04 -1.49152e+04 -1.22683e+05 3.11534e+04 -9.15300e+04 Temperature Pressure (bar) Constr. rmsd 3.05120e+02 -3.74215e+01 1.95271e-04 DD step 215754999 load imb.: force 24.3% Step Time Lambda 215755000 4315100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12462e+03 1.19413e+04 1.54692e+01 5.82967e+01 -8.88137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43241e+04 -1.51581e+04 -1.23156e+05 3.07921e+04 -9.23641e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 -3.96198e+01 2.04060e-04 DD step 215759999 load imb.: force 19.1% Step Time Lambda 215760000 4315200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26964e+03 1.17173e+04 1.43205e+01 4.12619e+01 -8.90003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38301e+04 -1.49431e+04 -1.22731e+05 3.03362e+04 -9.23948e+04 Temperature Pressure (bar) Constr. rmsd 2.97116e+02 9.28390e+00 1.94301e-04 DD step 215764999 load imb.: force 20.8% Step Time Lambda 215765000 4315300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01617e+03 1.16624e+04 1.63689e+01 8.68565e+01 -8.94786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32781e+04 -1.49643e+04 -1.22939e+05 3.05981e+04 -9.23411e+04 Temperature Pressure (bar) Constr. rmsd 2.99681e+02 3.95052e+01 1.94601e-04 DD step 215769999 load imb.: force 21.9% Step Time Lambda 215770000 4315400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06298e+03 1.18445e+04 2.26482e+01 4.67818e+01 -8.96725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34482e+04 -1.49046e+04 -1.23048e+05 3.06965e+04 -9.23520e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -1.20301e+01 1.92218e-04 DD step 215774999 load imb.: force 21.4% Step Time Lambda 215775000 4315500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97065e+03 1.16220e+04 1.07392e+01 4.53590e+01 -8.92046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35328e+04 -1.48110e+04 -1.22899e+05 3.07548e+04 -9.21446e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 -6.93412e+00 2.09392e-04 DD step 215779999 load imb.: force 25.4% Step Time Lambda 215780000 4315600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99313e+03 1.20977e+04 1.30619e+01 4.92262e+01 -8.98069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43006e+04 -1.51250e+04 -1.24079e+05 3.04078e+04 -9.36715e+04 Temperature Pressure (bar) Constr. rmsd 2.97818e+02 -4.30135e+01 2.02052e-04 DD step 215784999 load imb.: force 21.4% Step Time Lambda 215785000 4315700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04857e+03 1.17083e+04 1.96402e+01 6.00412e+01 -8.95087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37222e+04 -1.49594e+04 -1.23354e+05 3.09366e+04 -9.24171e+04 Temperature Pressure (bar) Constr. rmsd 3.02996e+02 1.02849e+02 1.97122e-04 DD step 215789999 load imb.: force 20.6% Step Time Lambda 215790000 4315800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08867e+03 1.20023e+04 2.28043e+01 5.32266e+01 -8.90129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41138e+04 -1.49586e+04 -1.22918e+05 3.06183e+04 -9.23000e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 9.25108e+01 2.06368e-04 DD step 215794999 load imb.: force 22.9% Step Time Lambda 215795000 4315900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17119e+03 1.20535e+04 1.53258e+01 6.48015e+01 -8.94740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37546e+04 -1.52157e+04 -1.23140e+05 3.06746e+04 -9.24649e+04 Temperature Pressure (bar) Constr. rmsd 3.00430e+02 -6.43866e+01 2.03747e-04 DD step 215799999 load imb.: force 22.8% Step Time Lambda 215800000 4316000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82142e+03 1.19769e+04 1.20336e+01 5.89309e+01 -8.90854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35951e+04 -1.49751e+04 -1.22786e+05 3.06528e+04 -9.21336e+04 Temperature Pressure (bar) Constr. rmsd 3.00217e+02 3.26594e+01 2.00919e-04 DD step 215804999 load imb.: force 20.8% Step Time Lambda 215805000 4316100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99758e+03 1.16788e+04 7.69412e+00 6.11357e+01 -8.91706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41690e+04 -1.49566e+04 -1.23551e+05 3.12435e+04 -9.23074e+04 Temperature Pressure (bar) Constr. rmsd 3.06002e+02 6.96938e+01 2.09533e-04 DD step 215809999 load imb.: force 24.1% Step Time Lambda 215810000 4316200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92240e+03 1.17538e+04 2.03806e+01 6.74244e+01 -8.96626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35783e+04 -1.48211e+04 -1.23298e+05 3.08584e+04 -9.24397e+04 Temperature Pressure (bar) Constr. rmsd 3.02231e+02 -6.08836e+01 1.95510e-04 DD step 215814999 load imb.: force 22.9% Step Time Lambda 215815000 4316300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04321e+03 1.16315e+04 2.41959e+01 5.91539e+01 -8.95437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40238e+04 -1.49169e+04 -1.23726e+05 3.09694e+04 -9.27570e+04 Temperature Pressure (bar) Constr. rmsd 3.03317e+02 8.10728e+01 1.94902e-04 DD step 215819999 load imb.: force 24.2% Step Time Lambda 215820000 4316400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18591e+03 1.19890e+04 2.14689e+01 5.53914e+01 -8.93854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47296e+04 -1.50673e+04 -1.23931e+05 3.10595e+04 -9.28711e+04 Temperature Pressure (bar) Constr. rmsd 3.04200e+02 2.81103e+01 2.00210e-04 DD step 215824999 load imb.: force 21.0% Step Time Lambda 215825000 4316500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11238e+03 1.21941e+04 2.02974e+01 5.80003e+01 -8.90738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44779e+04 -1.51641e+04 -1.23331e+05 3.06657e+04 -9.26653e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 -3.25794e+01 2.02797e-04 DD step 215829999 load imb.: force 22.0% Step Time Lambda 215830000 4316600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15164e+03 1.21245e+04 2.36355e+01 6.93589e+01 -8.93077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40169e+04 -1.50710e+04 -1.23026e+05 3.13409e+04 -9.16856e+04 Temperature Pressure (bar) Constr. rmsd 3.06956e+02 1.06220e+02 2.12329e-04 DD step 215834999 load imb.: force 23.3% Step Time Lambda 215835000 4316700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83970e+03 1.17337e+04 1.19031e+01 7.50771e+01 -8.90947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36968e+04 -1.48558e+04 -1.22987e+05 3.07114e+04 -9.22755e+04 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -1.93495e+01 1.88498e-04 DD step 215839999 load imb.: force 22.2% Step Time Lambda 215840000 4316800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99342e+03 1.18383e+04 1.84189e+01 5.46316e+01 -8.96555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34207e+04 -1.49363e+04 -1.23108e+05 3.09430e+04 -9.21647e+04 Temperature Pressure (bar) Constr. rmsd 3.03060e+02 -3.84765e+01 2.11641e-04 DD step 215844999 load imb.: force 21.6% Step Time Lambda 215845000 4316900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03172e+03 1.19536e+04 1.60908e+01 7.96261e+01 -8.94667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38232e+04 -1.49792e+04 -1.23188e+05 3.05819e+04 -9.26062e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 1.21843e+01 1.99077e-04 DD step 215849999 load imb.: force 20.1% Step Time Lambda 215850000 4317000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89255e+03 1.20462e+04 2.63392e+01 5.31427e+01 -8.91138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43231e+04 -1.50121e+04 -1.23431e+05 3.04077e+04 -9.30231e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 1.26320e+02 1.99266e-04 DD step 215854999 load imb.: force 21.8% Step Time Lambda 215855000 4317100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02925e+03 1.20589e+04 2.30103e+01 5.44839e+01 -8.97607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40592e+04 -1.49409e+04 -1.23595e+05 3.06933e+04 -9.29019e+04 Temperature Pressure (bar) Constr. rmsd 3.00613e+02 -5.28302e+01 2.10912e-04 DD step 215859999 load imb.: force 19.7% Step Time Lambda 215860000 4317200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75633e+03 1.15549e+04 1.73433e+01 5.99898e+01 -8.92271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33220e+04 -1.48799e+04 -1.23040e+05 3.08711e+04 -9.21694e+04 Temperature Pressure (bar) Constr. rmsd 3.02355e+02 -6.57503e+01 1.93868e-04 DD step 215864999 load imb.: force 19.8% Step Time Lambda 215865000 4317300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10538e+03 1.20351e+04 1.63554e+01 6.17188e+01 -8.95483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41311e+04 -1.50692e+04 -1.23530e+05 3.02408e+04 -9.32892e+04 Temperature Pressure (bar) Constr. rmsd 2.96182e+02 -5.12242e+01 1.91997e-04 DD step 215869999 load imb.: force 21.1% Step Time Lambda 215870000 4317400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12740e+03 1.19184e+04 1.58658e+01 5.74477e+01 -8.98241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40182e+04 -1.50301e+04 -1.23753e+05 3.11226e+04 -9.26306e+04 Temperature Pressure (bar) Constr. rmsd 3.04818e+02 -1.54956e+01 2.00923e-04 DD step 215874999 load imb.: force 24.8% Step Time Lambda 215875000 4317500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02598e+03 1.18061e+04 1.81143e+01 6.64023e+01 -8.93143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39396e+04 -1.49629e+04 -1.23300e+05 3.09554e+04 -9.23448e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 7.51863e+00 1.92485e-04 DD step 215879999 load imb.: force 19.6% Step Time Lambda 215880000 4317600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13512e+03 1.22324e+04 2.25852e+01 6.49789e+01 -8.96084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44273e+04 -1.52063e+04 -1.23787e+05 3.08588e+04 -9.29280e+04 Temperature Pressure (bar) Constr. rmsd 3.02234e+02 -9.05614e+00 1.96923e-04 DD step 215884999 load imb.: force 22.0% Step Time Lambda 215885000 4317700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03869e+03 1.17788e+04 1.35161e+01 8.19788e+01 -8.94432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38004e+04 -1.49664e+04 -1.23297e+05 3.08982e+04 -9.23988e+04 Temperature Pressure (bar) Constr. rmsd 3.02620e+02 2.71031e+00 1.92970e-04 Writing checkpoint, step 215888075 at Wed Apr 8 16:07:38 2015 DD step 215889999 load imb.: force 23.8% Step Time Lambda 215890000 4317800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06338e+03 1.19520e+04 1.94785e+01 7.92987e+01 -8.90899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40757e+04 -1.50759e+04 -1.23127e+05 3.14945e+04 -9.16328e+04 Temperature Pressure (bar) Constr. rmsd 3.08461e+02 -2.59194e+01 1.95659e-04 DD step 215894999 load imb.: force 21.8% Step Time Lambda 215895000 4317900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02427e+03 1.17247e+04 3.00658e+01 5.25812e+01 -8.90658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36927e+04 -1.48976e+04 -1.22824e+05 3.07278e+04 -9.20967e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 -8.44918e+01 2.00090e-04 DD step 215899999 load imb.: force 19.6% Step Time Lambda 215900000 4318000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11974e+03 1.17399e+04 2.01390e+01 6.62453e+01 -8.93884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43447e+04 -1.49851e+04 -1.23772e+05 3.05893e+04 -9.31829e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 1.64354e+01 1.96586e-04 DD step 215904999 load imb.: force 21.1% Step Time Lambda 215905000 4318100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01416e+03 1.18337e+04 1.79481e+01 4.77936e+01 -8.87712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39179e+04 -1.48316e+04 -1.22607e+05 3.07059e+04 -9.19012e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -1.18907e+01 1.92681e-04 DD step 215909999 load imb.: force 20.6% Step Time Lambda 215910000 4318200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16960e+03 1.16762e+04 1.64873e+01 6.98233e+01 -8.96841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35772e+04 -1.49871e+04 -1.23316e+05 3.04875e+04 -9.28288e+04 Temperature Pressure (bar) Constr. rmsd 2.98598e+02 -3.08642e+01 1.94554e-04 DD step 215914999 load imb.: force 22.2% Step Time Lambda 215915000 4318300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06256e+03 1.21734e+04 2.85002e+01 3.32775e+01 -8.91601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40197e+04 -1.52052e+04 -1.23087e+05 3.06401e+04 -9.24473e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -5.09211e+01 2.01334e-04 DD step 215919999 load imb.: force 19.7% Step Time Lambda 215920000 4318400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99136e+03 1.18926e+04 1.26967e+01 4.92486e+01 -8.94603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39199e+04 -1.50493e+04 -1.23484e+05 3.08836e+04 -9.25999e+04 Temperature Pressure (bar) Constr. rmsd 3.02478e+02 8.31829e+01 1.94194e-04 DD step 215924999 load imb.: force 24.2% Step Time Lambda 215925000 4318500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09258e+03 1.19711e+04 1.56266e+01 5.59064e+01 -8.88832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46604e+04 -1.50899e+04 -1.23498e+05 3.09499e+04 -9.25485e+04 Temperature Pressure (bar) Constr. rmsd 3.03126e+02 -5.51966e+01 2.07284e-04 DD step 215929999 load imb.: force 23.7% Step Time Lambda 215930000 4318600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96054e+03 1.19689e+04 1.79890e+01 5.85376e+01 -8.93056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37386e+04 -1.49154e+04 -1.22954e+05 3.10970e+04 -9.18568e+04 Temperature Pressure (bar) Constr. rmsd 3.04568e+02 9.45052e+00 2.05212e-04 DD step 215934999 load imb.: force 22.3% Step Time Lambda 215935000 4318700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91727e+03 1.18444e+04 2.07763e+01 6.89159e+01 -8.94181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43602e+04 -1.49238e+04 -1.23851e+05 3.09301e+04 -9.29207e+04 Temperature Pressure (bar) Constr. rmsd 3.02932e+02 -4.33209e+01 1.80554e-04 DD step 215939999 load imb.: force 22.4% Step Time Lambda 215940000 4318800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98706e+03 1.19837e+04 1.75197e+01 7.05800e+01 -8.92677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41967e+04 -1.50847e+04 -1.23490e+05 3.05609e+04 -9.29294e+04 Temperature Pressure (bar) Constr. rmsd 2.99317e+02 -6.77821e+01 2.00687e-04 DD step 215944999 load imb.: force 27.4% Step Time Lambda 215945000 4318900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99553e+03 1.19063e+04 2.35523e+01 7.49621e+01 -8.96336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38468e+04 -1.50250e+04 -1.23505e+05 3.11612e+04 -9.23439e+04 Temperature Pressure (bar) Constr. rmsd 3.05196e+02 1.71562e+00 1.91582e-04 DD step 215949999 load imb.: force 23.4% Step Time Lambda 215950000 4319000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14905e+03 1.16911e+04 9.53565e+00 5.76806e+01 -8.99053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36980e+04 -1.49193e+04 -1.23615e+05 3.07319e+04 -9.28834e+04 Temperature Pressure (bar) Constr. rmsd 3.00991e+02 4.81293e+00 1.94329e-04 DD step 215954999 load imb.: force 23.2% Step Time Lambda 215955000 4319100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85590e+03 1.17058e+04 2.26620e+01 6.59263e+01 -8.96939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37662e+04 -1.49183e+04 -1.23728e+05 3.01738e+04 -9.35544e+04 Temperature Pressure (bar) Constr. rmsd 2.95525e+02 -2.52851e+00 1.94582e-04 DD step 215959999 load imb.: force 19.8% Step Time Lambda 215960000 4319200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11978e+03 1.18642e+04 1.69402e+01 6.40858e+01 -8.92939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35390e+04 -1.49086e+04 -1.22677e+05 3.02542e+04 -9.24223e+04 Temperature Pressure (bar) Constr. rmsd 2.96313e+02 -6.58104e+01 1.99687e-04 DD step 215964999 load imb.: force 21.2% Step Time Lambda 215965000 4319300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10316e+03 1.19205e+04 1.85115e+01 4.50687e+01 -8.90410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45199e+04 -1.51538e+04 -1.23628e+05 3.06154e+04 -9.30121e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 -7.96605e+00 1.96884e-04 DD step 215969999 load imb.: force 22.1% Step Time Lambda 215970000 4319400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85087e+03 1.17359e+04 1.30106e+01 5.94339e+01 -8.86113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.49269e+04 -1.22821e+05 3.05392e+04 -9.22823e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -6.35465e+01 2.00881e-04 DD step 215974999 load imb.: force 22.9% Step Time Lambda 215975000 4319500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00941e+03 1.17830e+04 3.39039e+01 8.27326e+01 -8.86892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38430e+04 -1.49775e+04 -1.22601e+05 3.12608e+04 -9.13400e+04 Temperature Pressure (bar) Constr. rmsd 3.06172e+02 3.85752e+01 1.94598e-04 DD step 215979999 load imb.: force 22.6% Step Time Lambda 215980000 4319600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09121e+03 1.16244e+04 1.07444e+01 6.58746e+01 -8.92759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32946e+04 -1.49710e+04 -1.22749e+05 3.09310e+04 -9.18183e+04 Temperature Pressure (bar) Constr. rmsd 3.02942e+02 7.34102e+00 1.99937e-04 DD step 215984999 load imb.: force 23.9% Step Time Lambda 215985000 4319700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95010e+03 1.18044e+04 8.00492e+00 4.66396e+01 -8.95004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33811e+04 -1.50276e+04 -1.23100e+05 3.09444e+04 -9.21555e+04 Temperature Pressure (bar) Constr. rmsd 3.03073e+02 -1.78710e+01 2.00948e-04 DD step 215989999 load imb.: force 22.8% Step Time Lambda 215990000 4319800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15397e+03 1.21926e+04 1.31125e+01 4.86736e+01 -8.92003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44611e+04 -1.50667e+04 -1.23320e+05 3.06505e+04 -9.26693e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 -6.25996e+01 2.04064e-04 DD step 215994999 load imb.: force 24.3% Step Time Lambda 215995000 4319900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15548e+03 1.18503e+04 1.84019e+01 5.90408e+01 -8.89132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35066e+04 -1.48106e+04 -1.22147e+05 3.03860e+04 -9.17611e+04 Temperature Pressure (bar) Constr. rmsd 2.97604e+02 9.59638e+00 1.98438e-04 DD step 215999999 load imb.: force 22.8% Step Time Lambda 216000000 4320000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13089e+03 1.21532e+04 2.98643e+01 4.49999e+01 -8.93623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44369e+04 -1.52012e+04 -1.23642e+05 3.03040e+04 -9.33376e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 4.06310e+01 1.91221e-04 DD step 216004999 load imb.: force 21.0% Step Time Lambda 216005000 4320100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02361e+03 1.19797e+04 1.48837e+01 5.58531e+01 -8.90422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40565e+04 -1.49883e+04 -1.23013e+05 3.08708e+04 -9.21422e+04 Temperature Pressure (bar) Constr. rmsd 3.02352e+02 -9.79023e+01 1.96338e-04 DD step 216009999 load imb.: force 21.1% Step Time Lambda 216010000 4320200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93297e+03 1.17240e+04 2.20069e+01 6.22629e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34007e+04 -1.48193e+04 -1.22667e+05 3.05791e+04 -9.20876e+04 Temperature Pressure (bar) Constr. rmsd 2.99495e+02 5.35388e+00 2.06535e-04 DD step 216014999 load imb.: force 24.0% Step Time Lambda 216015000 4320300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08263e+03 1.20196e+04 9.48582e+00 5.57240e+01 -8.90725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39813e+04 -1.50427e+04 -1.22929e+05 3.00654e+04 -9.28637e+04 Temperature Pressure (bar) Constr. rmsd 2.94463e+02 -3.42834e+01 1.97998e-04 DD step 216019999 load imb.: force 22.9% Step Time Lambda 216020000 4320400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30169e+03 1.20711e+04 1.72471e+01 6.30446e+01 -8.92607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46352e+04 -1.51116e+04 -1.23554e+05 3.08951e+04 -9.26594e+04 Temperature Pressure (bar) Constr. rmsd 3.02590e+02 6.82878e+01 1.90595e-04 DD step 216024999 load imb.: force 20.2% Step Time Lambda 216025000 4320500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15693e+03 1.17518e+04 1.64760e+01 7.75274e+01 -8.92781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33499e+04 -1.50978e+04 -1.22723e+05 3.08784e+04 -9.18446e+04 Temperature Pressure (bar) Constr. rmsd 3.02426e+02 3.22399e+01 1.88612e-04 DD step 216029999 load imb.: force 21.9% Step Time Lambda 216030000 4320600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14124e+03 1.21473e+04 1.14028e+01 6.58479e+01 -8.93616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40784e+04 -1.51203e+04 -1.23195e+05 3.06898e+04 -9.25047e+04 Temperature Pressure (bar) Constr. rmsd 3.00580e+02 -1.12307e+01 2.03594e-04 DD step 216034999 load imb.: force 23.3% Step Time Lambda 216035000 4320700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19775e+03 1.19169e+04 3.45552e+01 4.93905e+01 -8.94548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45805e+04 -1.50608e+04 -1.23897e+05 3.06772e+04 -9.32203e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 2.92768e+01 1.96257e-04 DD step 216039999 load imb.: force 20.3% Step Time Lambda 216040000 4320800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96954e+03 1.19420e+04 1.98797e+01 6.37065e+01 -8.93773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33918e+04 -1.49974e+04 -1.22771e+05 3.03655e+04 -9.24058e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 -8.58924e+00 1.95989e-04 DD step 216044999 load imb.: force 19.2% Step Time Lambda 216045000 4320900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16789e+03 1.19410e+04 1.71037e+01 6.57053e+01 -8.97011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37471e+04 -1.49727e+04 -1.23229e+05 3.09433e+04 -9.22859e+04 Temperature Pressure (bar) Constr. rmsd 3.03062e+02 -7.41570e+01 1.99904e-04 DD step 216049999 load imb.: force 21.0% Step Time Lambda 216050000 4321000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87223e+03 1.21351e+04 1.84363e+01 5.19973e+01 -8.93728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38154e+04 -1.50253e+04 -1.23136e+05 3.02918e+04 -9.28438e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 -1.94463e+01 1.92872e-04 DD step 216054999 load imb.: force 25.4% Step Time Lambda 216055000 4321100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92740e+03 1.15947e+04 2.37665e+01 4.28039e+01 -8.94796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32342e+04 -1.47527e+04 -1.22878e+05 3.02242e+04 -9.26536e+04 Temperature Pressure (bar) Constr. rmsd 2.96019e+02 1.14000e+02 2.01711e-04 DD step 216059999 load imb.: force 22.2% Step Time Lambda 216060000 4321200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96960e+03 1.19544e+04 2.79068e+01 6.52579e+01 -8.86994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41520e+04 -1.49808e+04 -1.22815e+05 3.05878e+04 -9.22273e+04 Temperature Pressure (bar) Constr. rmsd 2.99580e+02 5.49327e+01 1.93522e-04 DD step 216064999 load imb.: force 23.7% Step Time Lambda 216065000 4321300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99841e+03 1.18885e+04 2.65898e+01 5.04669e+01 -8.91626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38970e+04 -1.49544e+04 -1.23050e+05 3.08334e+04 -9.22166e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -5.92748e+01 1.90306e-04 DD step 216069999 load imb.: force 21.4% Step Time Lambda 216070000 4321400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83746e+03 1.19372e+04 1.49207e+01 4.98630e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37362e+04 -1.49082e+04 -1.23121e+05 3.04517e+04 -9.26695e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -8.54621e+01 1.80446e-04 DD step 216074999 load imb.: force 20.5% Step Time Lambda 216075000 4321500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83265e+03 1.20309e+04 1.34128e+01 4.54220e+01 -8.91003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39757e+04 -1.49862e+04 -1.23140e+05 3.07232e+04 -9.24166e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 2.24973e+01 2.02522e-04 DD step 216079999 load imb.: force 20.7% Step Time Lambda 216080000 4321600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00373e+03 1.18393e+04 2.32770e+01 6.49848e+01 -8.90915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36725e+04 -1.48889e+04 -1.22722e+05 3.02310e+04 -9.24905e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 6.36231e+01 1.92069e-04 DD step 216084999 load imb.: force 24.4% Step Time Lambda 216085000 4321700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04791e+03 1.18248e+04 1.42913e+01 4.01826e+01 -8.94750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36246e+04 -1.49599e+04 -1.23132e+05 3.06240e+04 -9.25083e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 9.77421e-01 1.92328e-04 DD step 216089999 load imb.: force 24.5% Step Time Lambda 216090000 4321800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02292e+03 1.19802e+04 1.80850e+01 7.60980e+01 -8.94878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42560e+04 -1.49508e+04 -1.23597e+05 3.12721e+04 -9.23252e+04 Temperature Pressure (bar) Constr. rmsd 3.06282e+02 -2.56936e+01 1.95261e-04 DD step 216094999 load imb.: force 20.0% Step Time Lambda 216095000 4321900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15535e+03 1.19391e+04 1.43323e+01 5.79755e+01 -8.93371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38282e+04 -1.48815e+04 -1.22880e+05 3.03286e+04 -9.25513e+04 Temperature Pressure (bar) Constr. rmsd 2.97042e+02 -5.38658e+01 1.85922e-04 DD step 216099999 load imb.: force 19.9% Step Time Lambda 216100000 4322000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13750e+03 1.19696e+04 1.06771e+01 6.41441e+01 -8.93419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40019e+04 -1.50328e+04 -1.23195e+05 3.05410e+04 -9.26538e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 1.38333e+02 1.99824e-04 DD step 216104999 load imb.: force 20.6% Step Time Lambda 216105000 4322100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04508e+03 1.20684e+04 1.82641e+01 5.55370e+01 -8.95473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43121e+04 -1.49875e+04 -1.23660e+05 3.01017e+04 -9.35579e+04 Temperature Pressure (bar) Constr. rmsd 2.94819e+02 -4.18782e+00 1.89067e-04 DD step 216109999 load imb.: force 24.6% Step Time Lambda 216110000 4322200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90144e+03 1.19586e+04 1.39827e+01 7.48374e+01 -8.92347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36049e+04 -1.49296e+04 -1.22820e+05 3.12024e+04 -9.16180e+04 Temperature Pressure (bar) Constr. rmsd 3.05599e+02 3.53234e+01 1.99797e-04 DD step 216114999 load imb.: force 22.5% Step Time Lambda 216115000 4322300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05742e+03 1.16834e+04 2.00407e+01 6.30058e+01 -8.93656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34454e+04 -1.49827e+04 -1.22970e+05 3.07719e+04 -9.21978e+04 Temperature Pressure (bar) Constr. rmsd 3.01384e+02 -9.57929e+01 1.88946e-04 DD step 216119999 load imb.: force 21.5% Step Time Lambda 216120000 4322400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21183e+03 1.18046e+04 2.33316e+01 5.26006e+01 -8.90882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41417e+04 -1.51304e+04 -1.23268e+05 3.05810e+04 -9.26869e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 6.43254e+01 2.00956e-04 DD step 216124999 load imb.: force 21.5% Step Time Lambda 216125000 4322500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84488e+03 1.19409e+04 1.59280e+01 6.11608e+01 -8.95446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36987e+04 -1.50455e+04 -1.23426e+05 3.05350e+04 -9.28909e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 -1.63183e+01 1.98070e-04 DD step 216129999 load imb.: force 23.3% Step Time Lambda 216130000 4322600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96043e+03 1.18360e+04 1.68557e+01 4.86792e+01 -8.90323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40625e+04 -1.50075e+04 -1.23240e+05 3.08409e+04 -9.23994e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 1.35054e+01 1.96745e-04 DD step 216134999 load imb.: force 22.2% Step Time Lambda 216135000 4322700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07218e+03 1.18767e+04 2.63242e+01 5.52667e+01 -8.97858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41340e+04 -1.50203e+04 -1.23910e+05 3.03870e+04 -9.35226e+04 Temperature Pressure (bar) Constr. rmsd 2.97614e+02 -2.24446e+01 1.95279e-04 DD step 216139999 load imb.: force 21.0% Step Time Lambda 216140000 4322800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99849e+03 1.18529e+04 2.50471e+01 5.89358e+01 -8.90459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39974e+04 -1.49768e+04 -1.23085e+05 3.06105e+04 -9.24742e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 8.56758e+00 1.91038e-04 DD step 216144999 load imb.: force 20.0% Step Time Lambda 216145000 4322900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87736e+03 1.20333e+04 1.34960e+01 7.91496e+01 -8.89142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39824e+04 -1.49842e+04 -1.22877e+05 3.06605e+04 -9.22170e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 -8.06863e+01 1.93138e-04 DD step 216149999 load imb.: force 19.5% Step Time Lambda 216150000 4323000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11264e+03 1.19090e+04 1.96181e+01 5.22196e+01 -8.98714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36918e+04 -1.50212e+04 -1.23491e+05 3.05565e+04 -9.29343e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 -3.93913e+01 1.94864e-04 DD step 216154999 load imb.: force 21.5% Step Time Lambda 216155000 4323100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08352e+03 1.21122e+04 8.59245e+00 4.92069e+01 -8.89731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41824e+04 -1.50218e+04 -1.22924e+05 3.06418e+04 -9.22820e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 -6.95602e+01 1.89032e-04 DD step 216159999 load imb.: force 23.5% Step Time Lambda 216160000 4323200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18553e+03 1.18548e+04 3.77344e+01 5.28418e+01 -8.92360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36476e+04 -1.50496e+04 -1.22802e+05 3.07407e+04 -9.20616e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 -7.43808e+01 1.98772e-04 DD step 216164999 load imb.: force 21.1% Step Time Lambda 216165000 4323300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93000e+03 1.19013e+04 1.70896e+01 8.24761e+01 -8.99140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34868e+04 -1.48610e+04 -1.23331e+05 3.02398e+04 -9.30910e+04 Temperature Pressure (bar) Constr. rmsd 2.96172e+02 6.64794e+01 1.91157e-04 DD step 216169999 load imb.: force 21.0% Step Time Lambda 216170000 4323400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17687e+03 1.20232e+04 9.75350e+00 5.05323e+01 -8.92407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46817e+04 -1.53225e+04 -1.23984e+05 3.06955e+04 -9.32890e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 8.54091e+01 1.92386e-04 DD step 216174999 load imb.: force 20.7% Step Time Lambda 216175000 4323500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32680e+03 1.21080e+04 2.65866e+01 8.11420e+01 -8.92749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44700e+04 -1.49865e+04 -1.23189e+05 3.05906e+04 -9.25981e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 9.89127e+01 1.93492e-04 DD step 216179999 load imb.: force 23.2% Step Time Lambda 216180000 4323600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14444e+03 1.19993e+04 8.81323e+00 5.33865e+01 -8.96404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33760e+04 -1.49225e+04 -1.22733e+05 3.09243e+04 -9.18087e+04 Temperature Pressure (bar) Constr. rmsd 3.02876e+02 -1.91337e+01 1.96402e-04 DD step 216184999 load imb.: force 19.0% Step Time Lambda 216185000 4323700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00450e+03 1.20008e+04 9.70505e+00 6.24480e+01 -8.97054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41999e+04 -1.50438e+04 -1.23872e+05 3.09567e+04 -9.29150e+04 Temperature Pressure (bar) Constr. rmsd 3.03193e+02 1.09977e+01 1.95642e-04 DD step 216189999 load imb.: force 25.1% Step Time Lambda 216190000 4323800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03547e+03 1.19015e+04 9.19272e+00 4.96057e+01 -8.91450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41710e+04 -1.50073e+04 -1.23328e+05 3.05066e+04 -9.28210e+04 Temperature Pressure (bar) Constr. rmsd 2.98785e+02 -1.64158e+01 1.86703e-04 DD step 216194999 load imb.: force 22.9% Step Time Lambda 216195000 4323900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95518e+03 1.19395e+04 1.32978e+01 5.13592e+01 -8.88754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44527e+04 -1.50347e+04 -1.23403e+05 3.04617e+04 -9.29417e+04 Temperature Pressure (bar) Constr. rmsd 2.98345e+02 -1.26755e+01 1.92752e-04 DD step 216199999 load imb.: force 21.8% Step Time Lambda 216200000 4324000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99273e+03 1.18560e+04 2.41764e+01 5.83780e+01 -8.90059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41164e+04 -1.51221e+04 -1.23313e+05 3.02942e+04 -9.30189e+04 Temperature Pressure (bar) Constr. rmsd 2.96705e+02 5.44006e+01 1.93749e-04 DD step 216204999 load imb.: force 20.0% Step Time Lambda 216205000 4324100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21306e+03 1.18235e+04 2.74569e+01 6.88768e+01 -8.92873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38506e+04 -1.49831e+04 -1.22988e+05 3.10994e+04 -9.18888e+04 Temperature Pressure (bar) Constr. rmsd 3.04591e+02 3.75412e+01 1.97337e-04 DD step 216209999 load imb.: force 22.0% Step Time Lambda 216210000 4324200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21226e+03 1.20890e+04 2.40762e+01 7.08887e+01 -8.88945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.51884e+04 -1.23540e+05 3.07206e+04 -9.28189e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 4.32915e+01 2.04241e-04 DD step 216214999 load imb.: force 20.4% Step Time Lambda 216215000 4324300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10868e+03 1.16586e+04 2.77714e+01 7.80361e+01 -8.95303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35881e+04 -1.49429e+04 -1.23188e+05 3.06154e+04 -9.25728e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 5.13420e+00 1.87344e-04 DD step 216219999 load imb.: force 19.2% Step Time Lambda 216220000 4324400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12878e+03 1.19005e+04 1.57222e+01 5.54763e+01 -8.92178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42714e+04 -1.50681e+04 -1.23457e+05 3.04831e+04 -9.29737e+04 Temperature Pressure (bar) Constr. rmsd 2.98555e+02 -1.87835e+01 1.90965e-04 DD step 216224999 load imb.: force 20.3% Step Time Lambda 216225000 4324500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11950e+03 1.18176e+04 2.15909e+01 4.71786e+01 -8.88394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38433e+04 -1.49274e+04 -1.22604e+05 3.06837e+04 -9.19206e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 7.30041e+01 1.97386e-04 DD step 216229999 load imb.: force 24.1% Step Time Lambda 216230000 4324600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25108e+03 1.21845e+04 2.70799e+01 4.61982e+01 -8.89388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48067e+04 -1.51811e+04 -1.23418e+05 3.02932e+04 -9.31246e+04 Temperature Pressure (bar) Constr. rmsd 2.96695e+02 4.35636e+01 1.91655e-04 DD step 216234999 load imb.: force 27.4% Step Time Lambda 216235000 4324700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11956e+03 1.19682e+04 2.12474e+01 6.11514e+01 -8.95288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42086e+04 -1.50429e+04 -1.23610e+05 3.03140e+04 -9.32961e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 -5.51500e+01 1.95990e-04 DD step 216239999 load imb.: force 21.2% Step Time Lambda 216240000 4324800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14116e+03 1.18489e+04 1.74318e+01 6.64985e+01 -8.90545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36400e+04 -1.49966e+04 -1.22617e+05 3.03239e+04 -9.22932e+04 Temperature Pressure (bar) Constr. rmsd 2.96996e+02 -2.52437e-01 1.92966e-04 DD step 216244999 load imb.: force 23.5% Step Time Lambda 216245000 4324900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96068e+03 1.19250e+04 3.14762e+01 6.25989e+01 -8.89229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39375e+04 -1.51173e+04 -1.22998e+05 3.09878e+04 -9.20102e+04 Temperature Pressure (bar) Constr. rmsd 3.03498e+02 9.64806e+00 2.00189e-04 DD step 216249999 load imb.: force 24.5% Step Time Lambda 216250000 4325000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14384e+03 1.18894e+04 2.43281e+01 5.92930e+01 -8.90463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38893e+04 -1.51387e+04 -1.22957e+05 3.02347e+04 -9.27227e+04 Temperature Pressure (bar) Constr. rmsd 2.96122e+02 4.92197e+01 2.01884e-04 DD step 216254999 load imb.: force 22.5% Step Time Lambda 216255000 4325100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75115e+03 1.19203e+04 2.68238e+01 4.08963e+01 -8.89863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35295e+04 -1.48796e+04 -1.22656e+05 3.07005e+04 -9.19557e+04 Temperature Pressure (bar) Constr. rmsd 3.00684e+02 8.79572e+01 1.93288e-04 DD step 216259999 load imb.: force 22.6% Step Time Lambda 216260000 4325200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06627e+03 1.16041e+04 2.14983e+01 4.55275e+01 -8.93900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35823e+04 -1.49366e+04 -1.23171e+05 3.02724e+04 -9.28990e+04 Temperature Pressure (bar) Constr. rmsd 2.96492e+02 1.14413e+02 1.96676e-04 DD step 216264999 load imb.: force 22.0% Step Time Lambda 216265000 4325300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83546e+03 1.20304e+04 1.54669e+01 4.89288e+01 -8.92826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41445e+04 -1.49775e+04 -1.23474e+05 3.08630e+04 -9.26113e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 -5.05319e+00 2.01126e-04 DD step 216269999 load imb.: force 21.4% Step Time Lambda 216270000 4325400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07983e+03 1.17352e+04 8.74147e+00 5.90404e+01 -8.91605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36687e+04 -1.50441e+04 -1.22990e+05 3.03940e+04 -9.25964e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 1.74313e+01 1.95143e-04 DD step 216274999 load imb.: force 20.3% Step Time Lambda 216275000 4325500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33515e+03 1.18371e+04 2.80695e+01 5.07269e+01 -8.91604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39474e+04 -1.50612e+04 -1.22918e+05 3.07409e+04 -9.21770e+04 Temperature Pressure (bar) Constr. rmsd 3.01080e+02 3.41597e+01 2.01981e-04 DD step 216279999 load imb.: force 19.4% Step Time Lambda 216280000 4325600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02629e+03 1.19803e+04 1.55361e+01 6.20565e+01 -8.92244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37467e+04 -1.48894e+04 -1.22776e+05 3.06624e+04 -9.21140e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 -5.88113e+01 2.05223e-04 DD step 216284999 load imb.: force 23.8% Step Time Lambda 216285000 4325700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03390e+03 1.19943e+04 1.27223e+01 5.52354e+01 -8.91083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41781e+04 -1.49706e+04 -1.23161e+05 3.08341e+04 -9.23267e+04 Temperature Pressure (bar) Constr. rmsd 3.01992e+02 6.02187e+01 2.10704e-04 DD step 216289999 load imb.: force 21.0% Step Time Lambda 216290000 4325800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86596e+03 1.18210e+04 1.71552e+01 7.03494e+01 -8.91051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34603e+04 -1.49378e+04 -1.22729e+05 3.08921e+04 -9.18366e+04 Temperature Pressure (bar) Constr. rmsd 3.02560e+02 -5.44088e+01 2.03520e-04 DD step 216294999 load imb.: force 22.0% Step Time Lambda 216295000 4325900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24221e+03 1.21056e+04 3.06495e+01 3.34250e+01 -8.95461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47387e+04 -1.52026e+04 -1.24076e+05 3.06208e+04 -9.34547e+04 Temperature Pressure (bar) Constr. rmsd 2.99904e+02 1.07257e+02 1.93320e-04 DD step 216299999 load imb.: force 22.9% Step Time Lambda 216300000 4326000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02367e+03 1.18429e+04 1.77445e+01 7.95836e+01 -8.89451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37873e+04 -1.49277e+04 -1.22696e+05 3.07285e+04 -9.19677e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 -2.83294e+00 1.93754e-04 DD step 216304999 load imb.: force 24.6% Step Time Lambda 216305000 4326100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84526e+03 1.19832e+04 1.40326e+01 7.31883e+01 -8.88501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35172e+04 -1.49922e+04 -1.22444e+05 3.01515e+04 -9.22923e+04 Temperature Pressure (bar) Constr. rmsd 2.95307e+02 -5.29332e+01 1.88406e-04 DD step 216309999 load imb.: force 21.4% Step Time Lambda 216310000 4326200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00969e+03 1.19356e+04 2.29165e+01 4.86176e+01 -8.94358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43651e+04 -1.49559e+04 -1.23740e+05 3.06828e+04 -9.30572e+04 Temperature Pressure (bar) Constr. rmsd 3.00511e+02 -3.36645e+01 2.02424e-04 DD step 216314999 load imb.: force 22.2% Step Time Lambda 216315000 4326300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87589e+03 1.20107e+04 2.15320e+01 3.39434e+01 -8.86850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42644e+04 -1.50436e+04 -1.23051e+05 3.05856e+04 -9.24653e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 -4.54863e+01 1.95248e-04 DD step 216319999 load imb.: force 20.1% Step Time Lambda 216320000 4326400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82234e+03 1.19706e+04 1.78751e+01 4.00654e+01 -8.96269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42165e+04 -1.50920e+04 -1.24085e+05 3.00718e+04 -9.40127e+04 Temperature Pressure (bar) Constr. rmsd 2.94527e+02 1.58087e+01 1.90010e-04 DD step 216324999 load imb.: force 20.7% Step Time Lambda 216325000 4326500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10579e+03 1.17742e+04 1.45602e+01 5.57489e+01 -8.95360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35638e+04 -1.49635e+04 -1.23113e+05 3.02510e+04 -9.28622e+04 Temperature Pressure (bar) Constr. rmsd 2.96281e+02 -3.12693e+01 1.94410e-04 DD step 216329999 load imb.: force 20.6% Step Time Lambda 216330000 4326600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22498e+03 1.19137e+04 2.31400e+01 6.34587e+01 -8.90335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42235e+04 -1.51021e+04 -1.23134e+05 3.07882e+04 -9.23456e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 5.81820e+01 2.04804e-04 DD step 216334999 load imb.: force 20.3% Step Time Lambda 216335000 4326700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92965e+03 1.18589e+04 1.55440e+01 5.03957e+01 -8.91603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40099e+04 -1.50416e+04 -1.23357e+05 3.03802e+04 -9.29771e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 -2.06336e+01 1.92036e-04 DD step 216339999 load imb.: force 24.8% Step Time Lambda 216340000 4326800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95712e+03 1.18781e+04 2.45673e+01 6.37028e+01 -8.92219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37460e+04 -1.49537e+04 -1.22998e+05 3.01815e+04 -9.28166e+04 Temperature Pressure (bar) Constr. rmsd 2.95601e+02 -7.16267e+01 1.92110e-04 DD step 216344999 load imb.: force 23.8% Step Time Lambda 216345000 4326900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02902e+03 1.18619e+04 1.96056e+01 8.25263e+01 -8.84921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38504e+04 -1.50503e+04 -1.22400e+05 3.09594e+04 -9.14403e+04 Temperature Pressure (bar) Constr. rmsd 3.03220e+02 -4.89403e+01 1.92142e-04 Writing checkpoint, step 216345345 at Wed Apr 8 16:22:38 2015 DD step 216349999 load imb.: force 21.2% Step Time Lambda 216350000 4327000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92143e+03 1.18290e+04 6.75943e+00 4.44770e+01 -8.91739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38070e+04 -1.49834e+04 -1.23163e+05 3.10201e+04 -9.21424e+04 Temperature Pressure (bar) Constr. rmsd 3.03814e+02 -7.36736e+01 2.06328e-04 DD step 216354999 load imb.: force 19.8% Step Time Lambda 216355000 4327100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11115e+03 1.17393e+04 1.02144e+01 6.63834e+01 -8.96766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34384e+04 -1.49192e+04 -1.23107e+05 3.08919e+04 -9.22152e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -4.13379e+01 1.93065e-04 DD step 216359999 load imb.: force 26.2% Step Time Lambda 216360000 4327200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93576e+03 1.19036e+04 1.10686e+01 5.08783e+01 -8.87182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41563e+04 -1.50720e+04 -1.23045e+05 3.08518e+04 -9.21934e+04 Temperature Pressure (bar) Constr. rmsd 3.02166e+02 3.63720e+01 1.98832e-04 DD step 216364999 load imb.: force 20.9% Step Time Lambda 216365000 4327300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93090e+03 1.18906e+04 1.79401e+01 5.95636e+01 -8.88112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37676e+04 -1.49303e+04 -1.22610e+05 3.07942e+04 -9.18159e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 9.11860e+01 1.99683e-04 DD step 216369999 load imb.: force 22.1% Step Time Lambda 216370000 4327400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92520e+03 1.17730e+04 1.67387e+01 4.25404e+01 -8.94119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34491e+04 -1.49809e+04 -1.23084e+05 3.02105e+04 -9.28740e+04 Temperature Pressure (bar) Constr. rmsd 2.95885e+02 -4.99477e+01 1.87901e-04 DD step 216374999 load imb.: force 19.1% Step Time Lambda 216375000 4327500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93668e+03 1.19217e+04 1.76503e+01 5.38007e+01 -8.93168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36762e+04 -1.49664e+04 -1.23029e+05 3.06106e+04 -9.24189e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 3.30695e+01 1.96560e-04 DD step 216379999 load imb.: force 21.8% Step Time Lambda 216380000 4327600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90853e+03 1.19491e+04 3.21987e+01 3.30181e+01 -8.96326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38361e+04 -1.50150e+04 -1.23561e+05 3.07080e+04 -9.28527e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 -1.66625e+01 2.00049e-04 DD step 216384999 load imb.: force 23.2% Step Time Lambda 216385000 4327700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07471e+03 1.19240e+04 1.72873e+01 6.59054e+01 -8.92344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40740e+04 -1.48780e+04 -1.23105e+05 3.09180e+04 -9.21866e+04 Temperature Pressure (bar) Constr. rmsd 3.02814e+02 1.09681e+01 1.89139e-04 DD step 216389999 load imb.: force 19.5% Step Time Lambda 216390000 4327800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08150e+03 1.19938e+04 1.63995e+01 5.29150e+01 -8.93003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42921e+04 -1.50740e+04 -1.23522e+05 3.07134e+04 -9.28084e+04 Temperature Pressure (bar) Constr. rmsd 3.00811e+02 2.24245e+01 1.96478e-04 DD step 216394999 load imb.: force 24.8% Step Time Lambda 216395000 4327900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33466e+03 1.16615e+04 1.23569e+01 4.06162e+01 -8.92023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40695e+04 -1.50436e+04 -1.23266e+05 3.05716e+04 -9.26947e+04 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 5.41111e+01 1.88124e-04 DD step 216399999 load imb.: force 21.6% Step Time Lambda 216400000 4328000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21079e+03 1.19108e+04 1.65687e+01 5.24323e+01 -8.94266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36816e+04 -1.50540e+04 -1.22972e+05 3.09054e+04 -9.20662e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 -1.98777e+01 2.11538e-04 DD step 216404999 load imb.: force 24.7% Step Time Lambda 216405000 4328100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85617e+03 1.16943e+04 1.46333e+01 7.26048e+01 -8.94512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31941e+04 -1.48673e+04 -1.22875e+05 3.07646e+04 -9.21102e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 -6.57554e+01 1.88730e-04 DD step 216409999 load imb.: force 23.9% Step Time Lambda 216410000 4328200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19531e+03 1.19050e+04 1.74184e+01 8.21246e+01 -8.95657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38625e+04 -1.51613e+04 -1.23390e+05 3.01506e+04 -9.32391e+04 Temperature Pressure (bar) Constr. rmsd 2.95298e+02 9.16301e+01 2.03284e-04 DD step 216414999 load imb.: force 22.0% Step Time Lambda 216415000 4328300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98154e+03 1.19634e+04 6.55359e+00 7.88701e+01 -8.85691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42033e+04 -1.49481e+04 -1.22690e+05 3.06132e+04 -9.20769e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -7.10380e+01 1.99820e-04 DD step 216419999 load imb.: force 24.3% Step Time Lambda 216420000 4328400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15308e+03 1.20192e+04 1.94674e+01 7.10584e+01 -8.86653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41293e+04 -1.50242e+04 -1.22556e+05 3.02929e+04 -9.22631e+04 Temperature Pressure (bar) Constr. rmsd 2.96692e+02 1.48815e+01 1.93969e-04 DD step 216424999 load imb.: force 24.9% Step Time Lambda 216425000 4328500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30887e+03 1.18456e+04 1.44766e+01 4.62347e+01 -8.91742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41642e+04 -1.50073e+04 -1.23130e+05 3.07642e+04 -9.23662e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 1.92853e+01 1.86913e-04 DD step 216429999 load imb.: force 21.7% Step Time Lambda 216430000 4328600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89560e+03 1.17771e+04 1.37792e+01 6.35617e+01 -8.95686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36951e+04 -1.48173e+04 -1.23331e+05 3.02511e+04 -9.30800e+04 Temperature Pressure (bar) Constr. rmsd 2.96283e+02 7.40792e+01 1.90712e-04 DD step 216434999 load imb.: force 23.7% Step Time Lambda 216435000 4328700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90668e+03 1.18045e+04 1.23105e+01 4.75716e+01 -8.91990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35499e+04 -1.49760e+04 -1.22954e+05 3.10947e+04 -9.18592e+04 Temperature Pressure (bar) Constr. rmsd 3.04544e+02 6.74470e+01 1.96662e-04 DD step 216439999 load imb.: force 24.2% Step Time Lambda 216440000 4328800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03142e+03 1.19522e+04 2.13831e+01 4.33809e+01 -8.94271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36764e+04 -1.50521e+04 -1.23107e+05 3.04635e+04 -9.26436e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 9.32352e+00 1.98609e-04 DD step 216444999 load imb.: force 21.9% Step Time Lambda 216445000 4328900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05645e+03 1.18863e+04 1.44657e+01 5.37486e+01 -8.95006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44224e+04 -1.51589e+04 -1.24071e+05 3.07403e+04 -9.33306e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 -9.37212e+00 2.01272e-04 DD step 216449999 load imb.: force 20.3% Step Time Lambda 216450000 4329000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02533e+03 1.19357e+04 2.19649e+01 4.45685e+01 -8.92995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41274e+04 -1.49979e+04 -1.23397e+05 3.06911e+04 -9.27061e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 -8.59903e+00 1.96329e-04 DD step 216454999 load imb.: force 23.0% Step Time Lambda 216455000 4329100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99952e+03 1.18313e+04 1.77131e+01 5.78542e+01 -8.91669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41029e+04 -1.50179e+04 -1.23381e+05 3.09441e+04 -9.24372e+04 Temperature Pressure (bar) Constr. rmsd 3.03070e+02 9.10474e+01 2.03047e-04 DD step 216459999 load imb.: force 20.9% Step Time Lambda 216460000 4329200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09599e+03 1.18740e+04 2.28629e+01 5.25735e+01 -8.88711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40548e+04 -1.49881e+04 -1.22868e+05 3.09337e+04 -9.19348e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 1.24239e+02 2.08636e-04 DD step 216464999 load imb.: force 21.4% Step Time Lambda 216465000 4329300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08469e+03 1.18585e+04 1.53724e+01 6.75574e+01 -8.96134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32353e+04 -1.49140e+04 -1.22737e+05 3.10502e+04 -9.16864e+04 Temperature Pressure (bar) Constr. rmsd 3.04110e+02 -1.83915e+01 2.04548e-04 DD step 216469999 load imb.: force 20.7% Step Time Lambda 216470000 4329400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07992e+03 1.18218e+04 2.66569e+01 7.53056e+01 -8.97229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35913e+04 -1.49802e+04 -1.23291e+05 3.08947e+04 -9.23960e+04 Temperature Pressure (bar) Constr. rmsd 3.02586e+02 -7.39464e+01 2.09307e-04 DD step 216474999 load imb.: force 22.0% Step Time Lambda 216475000 4329500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10941e+03 1.18941e+04 8.21060e+00 4.64991e+01 -8.96490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33069e+04 -1.50121e+04 -1.22910e+05 3.08073e+04 -9.21024e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 3.63851e+01 1.95861e-04 DD step 216479999 load imb.: force 19.9% Step Time Lambda 216480000 4329600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03975e+03 1.18977e+04 1.74808e+01 6.71957e+01 -8.88449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46145e+04 -1.50901e+04 -1.23527e+05 3.08061e+04 -9.27213e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 -2.82300e+01 1.97525e-04 DD step 216484999 load imb.: force 23.1% Step Time Lambda 216485000 4329700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97832e+03 1.18312e+04 2.01939e+01 4.91915e+01 -8.89569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31063e+04 -1.50421e+04 -1.22226e+05 3.06367e+04 -9.15897e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 -6.48334e+01 1.88969e-04 DD step 216489999 load imb.: force 22.3% Step Time Lambda 216490000 4329800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09437e+03 1.20059e+04 2.61512e+01 7.32148e+01 -8.92746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40044e+04 -1.51332e+04 -1.23212e+05 3.07750e+04 -9.24375e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 4.97620e+01 1.88135e-04 DD step 216494999 load imb.: force 25.9% Step Time Lambda 216495000 4329900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95379e+03 1.20422e+04 3.33795e+01 5.39970e+01 -8.93025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40206e+04 -1.50715e+04 -1.23311e+05 3.05237e+04 -9.27875e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 4.27378e+01 2.02071e-04 DD step 216499999 load imb.: force 21.8% Step Time Lambda 216500000 4330000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07661e+03 1.17158e+04 3.65496e+01 5.21498e+01 -8.93283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40480e+04 -1.49480e+04 -1.23443e+05 3.02024e+04 -9.32407e+04 Temperature Pressure (bar) Constr. rmsd 2.95806e+02 2.92852e+01 1.78785e-04 DD step 216504999 load imb.: force 22.0% Step Time Lambda 216505000 4330100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01909e+03 1.19702e+04 3.51054e+01 6.60135e+01 -8.92713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38127e+04 -1.49628e+04 -1.22956e+05 3.04143e+04 -9.25420e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 -3.39267e+00 1.91744e-04 DD step 216509999 load imb.: force 23.1% Step Time Lambda 216510000 4330200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03705e+03 1.19132e+04 3.20804e+01 5.14280e+01 -8.93612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38452e+04 -1.51049e+04 -1.23278e+05 3.03126e+04 -9.29650e+04 Temperature Pressure (bar) Constr. rmsd 2.96884e+02 -6.33254e+01 1.80230e-04 DD step 216514999 load imb.: force 22.5% Step Time Lambda 216515000 4330300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90961e+03 1.19688e+04 1.97086e+01 5.51428e+01 -8.93446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43091e+04 -1.50947e+04 -1.23795e+05 3.08185e+04 -9.29766e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 -3.17206e+01 1.98581e-04 DD step 216519999 load imb.: force 21.6% Step Time Lambda 216520000 4330400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22846e+03 1.19044e+04 2.30043e+01 6.64136e+01 -8.93356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41052e+04 -1.50892e+04 -1.23308e+05 3.04375e+04 -9.28702e+04 Temperature Pressure (bar) Constr. rmsd 2.98108e+02 -9.88194e+01 1.91685e-04 DD step 216524999 load imb.: force 24.9% Step Time Lambda 216525000 4330500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23490e+03 1.19021e+04 1.84137e+01 5.30000e+01 -8.86400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45084e+04 -1.51181e+04 -1.23058e+05 3.07138e+04 -9.23443e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 -2.45472e+01 1.89329e-04 DD step 216529999 load imb.: force 22.3% Step Time Lambda 216530000 4330600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92546e+03 1.17983e+04 2.15568e+01 7.77222e+01 -8.95692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37319e+04 -1.49491e+04 -1.23427e+05 3.05847e+04 -9.28424e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -4.12421e+01 2.03023e-04 DD step 216534999 load imb.: force 25.2% Step Time Lambda 216535000 4330700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04991e+03 1.18841e+04 2.28309e+01 5.36015e+01 -8.92907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38221e+04 -1.50952e+04 -1.23198e+05 3.06781e+04 -9.25195e+04 Temperature Pressure (bar) Constr. rmsd 3.00465e+02 -3.16517e+01 1.93447e-04 DD step 216539999 load imb.: force 20.5% Step Time Lambda 216540000 4330800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17615e+03 1.19162e+04 1.31192e+01 4.56887e+01 -8.89263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43662e+04 -1.50670e+04 -1.23208e+05 3.05938e+04 -9.26145e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 -7.52878e+01 1.92896e-04 DD step 216544999 load imb.: force 22.2% Step Time Lambda 216545000 4330900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15016e+03 1.19684e+04 1.27252e+01 3.41667e+01 -8.97620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41706e+04 -1.49687e+04 -1.23736e+05 3.07527e+04 -9.29832e+04 Temperature Pressure (bar) Constr. rmsd 3.01195e+02 -4.42559e+01 2.02308e-04 DD step 216549999 load imb.: force 18.4% Step Time Lambda 216550000 4331000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16284e+03 1.18449e+04 9.71650e+00 5.01358e+01 -8.88961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37642e+04 -1.51794e+04 -1.22772e+05 3.06600e+04 -9.21121e+04 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 -5.55452e+01 1.98066e-04 DD step 216554999 load imb.: force 22.8% Step Time Lambda 216555000 4331100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22731e+03 1.18782e+04 1.61692e+01 3.46546e+01 -8.98112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35594e+04 -1.49147e+04 -1.23129e+05 3.05187e+04 -9.26103e+04 Temperature Pressure (bar) Constr. rmsd 2.98903e+02 -1.15252e+01 2.12263e-04 DD step 216559999 load imb.: force 22.9% Step Time Lambda 216560000 4331200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26917e+03 1.18172e+04 2.26854e+01 4.93137e+01 -8.90244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39328e+04 -1.50491e+04 -1.22848e+05 3.01321e+04 -9.27159e+04 Temperature Pressure (bar) Constr. rmsd 2.95117e+02 -3.11496e+01 2.04543e-04 DD step 216564999 load imb.: force 20.4% Step Time Lambda 216565000 4331300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09234e+03 1.19313e+04 2.86384e+01 5.06324e+01 -8.96125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39157e+04 -1.50975e+04 -1.23523e+05 3.05699e+04 -9.29529e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 1.45915e+01 1.89817e-04 DD step 216569999 load imb.: force 20.3% Step Time Lambda 216570000 4331400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16025e+03 1.18659e+04 2.22060e+01 5.03652e+01 -8.95240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44041e+04 -1.50114e+04 -1.23841e+05 3.08732e+04 -9.29677e+04 Temperature Pressure (bar) Constr. rmsd 3.02375e+02 -4.90069e+01 2.09007e-04 DD step 216574999 load imb.: force 22.8% Step Time Lambda 216575000 4331500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05569e+03 1.19296e+04 1.77554e+01 6.27438e+01 -8.92814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40243e+04 -1.50046e+04 -1.23244e+05 3.08614e+04 -9.23830e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 -3.00326e+01 1.98295e-04 DD step 216579999 load imb.: force 22.9% Step Time Lambda 216580000 4331600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02126e+03 1.20969e+04 1.03133e+01 5.07972e+01 -8.87696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48847e+04 -1.52087e+04 -1.23684e+05 3.12842e+04 -9.23995e+04 Temperature Pressure (bar) Constr. rmsd 3.06401e+02 3.75388e+01 2.08905e-04 DD step 216584999 load imb.: force 22.7% Step Time Lambda 216585000 4331700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22412e+03 1.19263e+04 1.84547e+01 5.42617e+01 -8.91195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42834e+04 -1.51113e+04 -1.23291e+05 3.04634e+04 -9.28276e+04 Temperature Pressure (bar) Constr. rmsd 2.98362e+02 7.53407e+01 1.98161e-04 DD step 216589999 load imb.: force 23.1% Step Time Lambda 216590000 4331800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11948e+03 1.19230e+04 1.19605e+01 5.43915e+01 -8.90597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42446e+04 -1.49616e+04 -1.23157e+05 3.05381e+04 -9.26190e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -7.29516e+01 2.08822e-04 DD step 216594999 load imb.: force 22.2% Step Time Lambda 216595000 4331900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05033e+03 1.20737e+04 9.06995e+00 4.47862e+01 -8.99753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42687e+04 -1.52695e+04 -1.24336e+05 3.04652e+04 -9.38704e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 8.59723e+01 1.99448e-04 DD step 216599999 load imb.: force 22.7% Step Time Lambda 216600000 4332000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16626e+03 1.19738e+04 1.60102e+01 4.57820e+01 -8.91816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43597e+04 -1.52133e+04 -1.23553e+05 3.06259e+04 -9.29269e+04 Temperature Pressure (bar) Constr. rmsd 2.99953e+02 1.64671e+02 1.91376e-04 DD step 216604999 load imb.: force 23.5% Step Time Lambda 216605000 4332100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13307e+03 1.22194e+04 1.82654e+01 5.35589e+01 -8.86579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51511e+04 -1.53153e+04 -1.23700e+05 3.07494e+04 -9.29506e+04 Temperature Pressure (bar) Constr. rmsd 3.01163e+02 4.15470e+01 2.05466e-04 DD step 216609999 load imb.: force 21.3% Step Time Lambda 216610000 4332200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95628e+03 1.17441e+04 2.12149e+01 6.59466e+01 -8.95482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34495e+04 -1.49324e+04 -1.23143e+05 3.06772e+04 -9.24654e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 -2.27583e+01 1.90356e-04 DD step 216614999 load imb.: force 20.0% Step Time Lambda 216615000 4332300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05811e+03 1.17540e+04 2.33770e+01 3.88522e+01 -8.95326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34906e+04 -1.48888e+04 -1.23038e+05 3.05617e+04 -9.24759e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 2.97083e+01 2.01434e-04 DD step 216619999 load imb.: force 26.7% Step Time Lambda 216620000 4332400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00231e+03 1.16978e+04 3.41623e+01 7.30168e+01 -8.89581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40723e+04 -1.49058e+04 -1.23129e+05 3.03651e+04 -9.27637e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 2.76685e+01 1.98148e-04 DD step 216624999 load imb.: force 21.4% Step Time Lambda 216625000 4332500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14443e+03 1.18486e+04 2.05993e+01 5.78990e+01 -8.95384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37804e+04 -1.51229e+04 -1.23370e+05 3.12185e+04 -9.21516e+04 Temperature Pressure (bar) Constr. rmsd 3.05758e+02 5.70990e+01 1.97516e-04 DD step 216629999 load imb.: force 20.6% Step Time Lambda 216630000 4332600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21476e+03 1.19729e+04 1.17214e+01 4.90391e+01 -8.90000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37420e+04 -1.51070e+04 -1.22601e+05 3.05171e+04 -9.20834e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -4.35780e+01 1.92522e-04 DD step 216634999 load imb.: force 20.8% Step Time Lambda 216635000 4332700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.20192e+04 2.24481e+01 6.10439e+01 -8.96490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42707e+04 -1.50401e+04 -1.23777e+05 3.01037e+04 -9.36731e+04 Temperature Pressure (bar) Constr. rmsd 2.94839e+02 2.66134e+00 1.94471e-04 DD step 216639999 load imb.: force 21.8% Step Time Lambda 216640000 4332800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13156e+03 1.19144e+04 1.79570e+01 4.57272e+01 -8.95484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39821e+04 -1.50228e+04 -1.23444e+05 3.06548e+04 -9.27889e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 -7.63062e+01 1.94673e-04 DD step 216644999 load imb.: force 22.7% Step Time Lambda 216645000 4332900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06851e+03 1.17364e+04 1.15658e+01 4.09314e+01 -8.93528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31703e+04 -1.48913e+04 -1.22557e+05 3.08619e+04 -9.16951e+04 Temperature Pressure (bar) Constr. rmsd 3.02265e+02 1.95985e+00 1.96896e-04 DD step 216649999 load imb.: force 22.0% Step Time Lambda 216650000 4333000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21061e+03 1.21435e+04 2.56871e+01 7.99531e+01 -8.99920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41712e+04 -1.51803e+04 -1.23884e+05 3.04941e+04 -9.33896e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 -2.84245e+01 1.96437e-04 DD step 216654999 load imb.: force 24.4% Step Time Lambda 216655000 4333100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18188e+03 1.21141e+04 2.47299e+01 5.26576e+01 -8.94505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39606e+04 -1.51192e+04 -1.23157e+05 3.07590e+04 -9.23978e+04 Temperature Pressure (bar) Constr. rmsd 3.01257e+02 8.46836e+01 1.96208e-04 DD step 216659999 load imb.: force 22.4% Step Time Lambda 216660000 4333200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16780e+03 1.19932e+04 2.86858e+01 8.01506e+01 -8.92454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40013e+04 -1.49972e+04 -1.22974e+05 3.03236e+04 -9.26505e+04 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 -5.41931e+01 2.01454e-04 DD step 216664999 load imb.: force 19.2% Step Time Lambda 216665000 4333300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15662e+03 1.18199e+04 1.75754e+01 4.35047e+01 -8.95517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39478e+04 -1.51176e+04 -1.23580e+05 3.10974e+04 -9.24822e+04 Temperature Pressure (bar) Constr. rmsd 3.04571e+02 6.55162e+01 1.94500e-04 DD step 216669999 load imb.: force 23.1% Step Time Lambda 216670000 4333400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87803e+03 1.20388e+04 1.42966e+01 7.09006e+01 -8.96477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41091e+04 -1.51499e+04 -1.23905e+05 3.10097e+04 -9.28949e+04 Temperature Pressure (bar) Constr. rmsd 3.03713e+02 -2.63388e+01 1.97969e-04 DD step 216674999 load imb.: force 23.7% Step Time Lambda 216675000 4333500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03994e+03 1.19353e+04 1.53712e+01 4.86006e+01 -8.91173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44272e+04 -1.51473e+04 -1.23653e+05 3.07650e+04 -9.28876e+04 Temperature Pressure (bar) Constr. rmsd 3.01316e+02 4.04019e+01 2.20172e-04 DD step 216679999 load imb.: force 22.5% Step Time Lambda 216680000 4333600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01727e+03 1.18116e+04 1.86795e+01 6.08925e+01 -8.94242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36528e+04 -1.50390e+04 -1.23208e+05 3.05753e+04 -9.26322e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 -2.32917e+01 1.98664e-04 DD step 216684999 load imb.: force 23.4% Step Time Lambda 216685000 4333700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94455e+03 1.20235e+04 1.11447e+01 6.53330e+01 -8.96956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40929e+04 -1.52238e+04 -1.23968e+05 3.04817e+04 -9.34861e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 4.75052e+01 2.03059e-04 DD step 216689999 load imb.: force 22.3% Step Time Lambda 216690000 4333800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00513e+03 1.20811e+04 1.63751e+01 6.04932e+01 -8.93852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42574e+04 -1.50900e+04 -1.23569e+05 3.07644e+04 -9.28050e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 -9.49993e+01 1.97527e-04 DD step 216694999 load imb.: force 21.3% Step Time Lambda 216695000 4333900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08824e+03 1.18319e+04 1.59752e+01 7.73725e+01 -9.00383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39330e+04 -1.49868e+04 -1.23945e+05 3.11463e+04 -9.27983e+04 Temperature Pressure (bar) Constr. rmsd 3.05050e+02 3.61870e+00 1.97912e-04 DD step 216699999 load imb.: force 24.8% Step Time Lambda 216700000 4334000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80866e+03 1.17835e+04 1.35085e+01 8.44340e+01 -8.90256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37555e+04 -1.48859e+04 -1.22977e+05 3.03173e+04 -9.26597e+04 Temperature Pressure (bar) Constr. rmsd 2.96931e+02 4.12964e+01 1.92808e-04 DD step 216704999 load imb.: force 21.0% Step Time Lambda 216705000 4334100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13171e+03 1.17430e+04 1.17355e+01 5.37825e+01 -8.98338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33515e+04 -1.49838e+04 -1.23229e+05 3.05690e+04 -9.26598e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 2.40050e+01 2.05252e-04 DD step 216709999 load imb.: force 21.9% Step Time Lambda 216710000 4334200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06993e+03 1.17230e+04 1.24179e+01 5.95194e+01 -8.92057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38287e+04 -1.49854e+04 -1.23155e+05 3.05336e+04 -9.26214e+04 Temperature Pressure (bar) Constr. rmsd 2.99049e+02 8.26647e+01 1.87087e-04 DD step 216714999 load imb.: force 21.3% Step Time Lambda 216715000 4334300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00062e+03 1.21239e+04 1.22663e+01 5.08605e+01 -8.95799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43802e+04 -1.51674e+04 -1.23940e+05 3.06921e+04 -9.32477e+04 Temperature Pressure (bar) Constr. rmsd 3.00602e+02 -6.55973e+01 2.07023e-04 DD step 216719999 load imb.: force 22.0% Step Time Lambda 216720000 4334400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96336e+03 1.19179e+04 1.78797e+01 5.03950e+01 -8.97700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43269e+04 -1.48562e+04 -1.24004e+05 3.04370e+04 -9.35665e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 1.33079e+02 1.98822e-04 DD step 216724999 load imb.: force 23.3% Step Time Lambda 216725000 4334500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00112e+03 1.18647e+04 2.02927e+01 6.85926e+01 -8.91768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39970e+04 -1.51189e+04 -1.23338e+05 3.07537e+04 -9.25842e+04 Temperature Pressure (bar) Constr. rmsd 3.01206e+02 1.02452e+02 1.97669e-04 DD step 216729999 load imb.: force 21.6% Step Time Lambda 216730000 4334600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91753e+03 1.20140e+04 1.28579e+01 4.65430e+01 -8.91894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38762e+04 -1.49695e+04 -1.23044e+05 3.06083e+04 -9.24360e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 -2.82456e+01 1.91656e-04 DD step 216734999 load imb.: force 20.0% Step Time Lambda 216735000 4334700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14495e+03 1.20460e+04 1.11308e+01 5.36918e+01 -8.90025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44401e+04 -1.51221e+04 -1.23309e+05 3.04872e+04 -9.28217e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 3.84517e+00 1.94013e-04 DD step 216739999 load imb.: force 18.4% Step Time Lambda 216740000 4334800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22555e+03 1.18193e+04 1.14058e+01 5.96265e+01 -8.93701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38366e+04 -1.50293e+04 -1.23120e+05 3.06953e+04 -9.24247e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 4.77952e+01 1.94133e-04 DD step 216744999 load imb.: force 23.4% Step Time Lambda 216745000 4334900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14020e+03 1.20112e+04 1.32052e+01 4.97940e+01 -8.95089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44746e+04 -1.51620e+04 -1.23931e+05 3.07238e+04 -9.32075e+04 Temperature Pressure (bar) Constr. rmsd 3.00912e+02 -6.09128e+01 1.95213e-04 DD step 216749999 load imb.: force 21.9% Step Time Lambda 216750000 4335000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01659e+03 1.19598e+04 1.92045e+01 6.15005e+01 -8.93102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.50717e+04 -1.23902e+05 3.05406e+04 -9.33610e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 1.30928e+01 2.02778e-04 DD step 216754999 load imb.: force 24.7% Step Time Lambda 216755000 4335100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86605e+03 1.19471e+04 2.07975e+01 5.14885e+01 -8.92576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40385e+04 -1.49313e+04 -1.23342e+05 3.04341e+04 -9.29079e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 4.81164e+01 2.02006e-04 DD step 216759999 load imb.: force 24.4% Step Time Lambda 216760000 4335200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09446e+03 1.19906e+04 8.15747e+00 8.13619e+01 -8.94193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39067e+04 -1.49983e+04 -1.23150e+05 3.00863e+04 -9.30633e+04 Temperature Pressure (bar) Constr. rmsd 2.94669e+02 -2.66606e+01 1.75221e-04 DD step 216764999 load imb.: force 22.0% Step Time Lambda 216765000 4335300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15677e+03 1.19950e+04 1.10362e+01 6.34887e+01 -8.91838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40682e+04 -1.50941e+04 -1.23120e+05 3.06339e+04 -9.24860e+04 Temperature Pressure (bar) Constr. rmsd 3.00032e+02 1.46797e+00 1.92105e-04 DD step 216769999 load imb.: force 19.3% Step Time Lambda 216770000 4335400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27529e+03 1.18010e+04 1.65769e+01 5.09092e+01 -8.92212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31250e+04 -1.49298e+04 -1.22132e+05 3.08241e+04 -9.13082e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 -4.62500e+01 2.06851e-04 DD step 216774999 load imb.: force 21.5% Step Time Lambda 216775000 4335500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89929e+03 1.19526e+04 1.32094e+01 3.83308e+01 -8.92335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39707e+04 -1.48844e+04 -1.23185e+05 3.12818e+04 -9.19034e+04 Temperature Pressure (bar) Constr. rmsd 3.06377e+02 -1.41916e+01 2.02332e-04 DD step 216779999 load imb.: force 21.2% Step Time Lambda 216780000 4335600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99924e+03 1.19439e+04 6.83359e+00 7.32222e+01 -8.95843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38158e+04 -1.48833e+04 -1.23260e+05 3.08043e+04 -9.24560e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 -2.65590e+00 1.95386e-04 DD step 216784999 load imb.: force 19.9% Step Time Lambda 216785000 4335700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69833e+03 1.19021e+04 1.95305e+01 5.61479e+01 -8.90958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40006e+04 -1.48723e+04 -1.23293e+05 3.06595e+04 -9.26331e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -1.79213e+01 2.06350e-04 DD step 216789999 load imb.: force 22.4% Step Time Lambda 216790000 4335800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22414e+03 1.17874e+04 1.51800e+01 4.74992e+01 -8.95771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34755e+04 -1.48611e+04 -1.22840e+05 3.07776e+04 -9.20620e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 -6.70880e+01 1.91543e-04 DD step 216794999 load imb.: force 19.6% Step Time Lambda 216795000 4335900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07915e+03 1.18714e+04 1.17141e+01 8.51396e+01 -8.89602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44918e+04 -1.50784e+04 -1.23483e+05 3.07529e+04 -9.27301e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 8.26378e+00 1.93777e-04 DD step 216799999 load imb.: force 20.3% Step Time Lambda 216800000 4336000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13419e+03 1.18778e+04 2.00008e+01 5.80079e+01 -8.83605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38337e+04 -1.49143e+04 -1.22019e+05 3.07324e+04 -9.12861e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 -2.12318e+01 1.86575e-04 Writing checkpoint, step 216803455 at Wed Apr 8 16:37:38 2015 DD step 216804999 load imb.: force 19.6% Step Time Lambda 216805000 4336100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18921e+03 1.18609e+04 1.21395e+01 9.12213e+01 -8.92826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42693e+04 -1.49787e+04 -1.23377e+05 3.03040e+04 -9.30731e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 -8.48935e-02 1.92585e-04 DD step 216809999 load imb.: force 21.1% Step Time Lambda 216810000 4336200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02488e+03 1.17464e+04 2.21116e+01 7.46412e+01 -8.94241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36112e+04 -1.49180e+04 -1.23085e+05 3.03239e+04 -9.27615e+04 Temperature Pressure (bar) Constr. rmsd 2.96996e+02 5.03031e+01 1.91027e-04 DD step 216814999 load imb.: force 23.2% Step Time Lambda 216815000 4336300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09143e+03 1.20172e+04 2.92044e+01 3.76875e+01 -8.96677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40541e+04 -1.50041e+04 -1.23550e+05 3.04838e+04 -9.30665e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 -3.99752e+01 2.05390e-04 DD step 216819999 load imb.: force 24.5% Step Time Lambda 216820000 4336400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95074e+03 1.17399e+04 2.08554e+01 5.29234e+01 -8.94755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34157e+04 -1.49496e+04 -1.23076e+05 3.04060e+04 -9.26704e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 -3.59221e+01 2.00682e-04 DD step 216824999 load imb.: force 21.2% Step Time Lambda 216825000 4336500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15567e+03 1.21030e+04 1.78426e+01 9.44712e+01 -8.93441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45636e+04 -1.52694e+04 -1.23806e+05 3.07020e+04 -9.31041e+04 Temperature Pressure (bar) Constr. rmsd 3.00698e+02 3.32263e+01 1.97940e-04 DD step 216829999 load imb.: force 21.1% Step Time Lambda 216830000 4336600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98522e+03 1.16680e+04 1.76885e+01 6.04257e+01 -8.98009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36016e+04 -1.48516e+04 -1.23523e+05 3.05826e+04 -9.29402e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 2.00159e+01 1.94654e-04 DD step 216834999 load imb.: force 20.0% Step Time Lambda 216835000 4336700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07734e+03 1.16440e+04 2.11785e+01 6.13266e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40015e+04 -1.49923e+04 -1.23555e+05 3.09647e+04 -9.25907e+04 Temperature Pressure (bar) Constr. rmsd 3.03272e+02 -2.52174e+01 2.04449e-04 DD step 216839999 load imb.: force 20.1% Step Time Lambda 216840000 4336800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40948e+03 1.18934e+04 1.37347e+01 5.56357e+01 -8.96764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44406e+04 -1.50894e+04 -1.23834e+05 3.01925e+04 -9.36418e+04 Temperature Pressure (bar) Constr. rmsd 2.95708e+02 9.29754e+01 1.95706e-04 DD step 216844999 load imb.: force 20.7% Step Time Lambda 216845000 4336900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93543e+03 1.18492e+04 2.29577e+01 6.01820e+01 -8.85486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36045e+04 -1.50319e+04 -1.22317e+05 3.01247e+04 -9.21925e+04 Temperature Pressure (bar) Constr. rmsd 2.95044e+02 -2.98358e+01 1.94782e-04 DD step 216849999 load imb.: force 20.6% Step Time Lambda 216850000 4337000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07541e+03 1.19836e+04 3.10735e+01 4.96412e+01 -8.94770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46443e+04 -1.51039e+04 -1.24085e+05 3.08100e+04 -9.32754e+04 Temperature Pressure (bar) Constr. rmsd 3.01757e+02 1.07943e+02 2.02472e-04 DD step 216854999 load imb.: force 21.5% Step Time Lambda 216855000 4337100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98766e+03 1.18268e+04 9.66247e+00 5.51332e+01 -8.99324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37319e+04 -1.50215e+04 -1.23807e+05 3.09895e+04 -9.28171e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 -8.26847e+01 1.96474e-04 DD step 216859999 load imb.: force 19.2% Step Time Lambda 216860000 4337200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09423e+03 1.19860e+04 2.05171e+01 5.36154e+01 -8.86144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39901e+04 -1.50936e+04 -1.22544e+05 3.10798e+04 -9.14639e+04 Temperature Pressure (bar) Constr. rmsd 3.04399e+02 -1.48335e+01 1.98912e-04 DD step 216864999 load imb.: force 22.3% Step Time Lambda 216865000 4337300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12467e+03 1.19374e+04 2.29961e+01 6.46689e+01 -8.98624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38805e+04 -1.49898e+04 -1.23583e+05 3.06736e+04 -9.29094e+04 Temperature Pressure (bar) Constr. rmsd 3.00421e+02 -8.36503e+01 1.99135e-04 DD step 216869999 load imb.: force 20.6% Step Time Lambda 216870000 4337400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13363e+03 1.19105e+04 1.56953e+01 6.54783e+01 -8.94369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40812e+04 -1.52372e+04 -1.23630e+05 3.09304e+04 -9.26996e+04 Temperature Pressure (bar) Constr. rmsd 3.02935e+02 1.10967e+02 2.03473e-04 DD step 216874999 load imb.: force 22.0% Step Time Lambda 216875000 4337500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98381e+03 1.19137e+04 2.32965e+01 6.71695e+01 -8.92930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37004e+04 -1.48706e+04 -1.22876e+05 3.08344e+04 -9.20416e+04 Temperature Pressure (bar) Constr. rmsd 3.01996e+02 1.23895e+01 1.93663e-04 DD step 216879999 load imb.: force 21.8% Step Time Lambda 216880000 4337600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96168e+03 1.17922e+04 3.35503e+01 5.30671e+01 -8.88091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33357e+04 -1.49351e+04 -1.22239e+05 3.07444e+04 -9.14950e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 -1.37740e+01 1.96955e-04 DD step 216884999 load imb.: force 22.7% Step Time Lambda 216885000 4337700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98150e+03 1.19161e+04 3.78366e+01 7.17817e+01 -8.86452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38592e+04 -1.50418e+04 -1.22539e+05 3.07500e+04 -9.17890e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 3.26691e+01 2.09346e-04 DD step 216889999 load imb.: force 22.2% Step Time Lambda 216890000 4337800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03144e+03 1.18043e+04 1.77363e+01 6.02164e+01 -8.91165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37380e+04 -1.49024e+04 -1.22843e+05 3.00156e+04 -9.28276e+04 Temperature Pressure (bar) Constr. rmsd 2.93976e+02 6.91475e+01 2.00156e-04 DD step 216894999 load imb.: force 21.2% Step Time Lambda 216895000 4337900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96556e+03 1.17836e+04 1.72035e+01 3.88389e+01 -8.92603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38252e+04 -1.48931e+04 -1.23173e+05 3.08131e+04 -9.23603e+04 Temperature Pressure (bar) Constr. rmsd 3.01787e+02 -5.24780e+01 1.98507e-04 DD step 216899999 load imb.: force 19.0% Step Time Lambda 216900000 4338000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04281e+03 1.19492e+04 1.11542e+01 6.83973e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39976e+04 -1.50390e+04 -1.23515e+05 3.07166e+04 -9.27988e+04 Temperature Pressure (bar) Constr. rmsd 3.00841e+02 3.19304e+01 2.11650e-04 DD step 216904999 load imb.: force 21.6% Step Time Lambda 216905000 4338100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31474e+03 1.21614e+04 2.06772e+01 6.63217e+01 -8.91534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46297e+04 -1.52593e+04 -1.23479e+05 3.07459e+04 -9.27334e+04 Temperature Pressure (bar) Constr. rmsd 3.01128e+02 5.15479e+01 1.99207e-04 DD step 216909999 load imb.: force 20.8% Step Time Lambda 216910000 4338200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03528e+03 1.15742e+04 1.08909e+01 7.05888e+01 -8.85216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38132e+04 -1.49791e+04 -1.22623e+05 3.07338e+04 -9.18892e+04 Temperature Pressure (bar) Constr. rmsd 3.01011e+02 4.56586e+01 1.82331e-04 DD step 216914999 load imb.: force 22.5% Step Time Lambda 216915000 4338300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19375e+03 1.15572e+04 1.08728e+01 5.65978e+01 -8.99314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32824e+04 -1.49021e+04 -1.23297e+05 3.10983e+04 -9.21991e+04 Temperature Pressure (bar) Constr. rmsd 3.04580e+02 -9.26168e+01 1.97129e-04 DD step 216919999 load imb.: force 24.2% Step Time Lambda 216920000 4338400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88838e+03 1.17296e+04 1.23724e+01 7.58552e+01 -8.96653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38368e+04 -1.49854e+04 -1.23781e+05 3.05093e+04 -9.32719e+04 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 1.39086e+01 2.05188e-04 DD step 216924999 load imb.: force 23.8% Step Time Lambda 216925000 4338500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89769e+03 1.18810e+04 1.41382e+01 6.00997e+01 -8.91722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34877e+04 -1.49360e+04 -1.22743e+05 3.07972e+04 -9.19458e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 -4.30699e+01 1.99152e-04 DD step 216929999 load imb.: force 21.3% Step Time Lambda 216930000 4338600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97780e+03 1.20127e+04 1.35142e+01 8.53937e+01 -8.94304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37500e+04 -1.51320e+04 -1.23223e+05 3.04083e+04 -9.28148e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 -6.68224e+01 2.01003e-04 DD step 216934999 load imb.: force 18.9% Step Time Lambda 216935000 4338700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99823e+03 1.20732e+04 8.00922e+00 6.69606e+01 -8.89600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40768e+04 -1.50499e+04 -1.22940e+05 3.05805e+04 -9.23597e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 -6.86646e-01 2.03305e-04 DD step 216939999 load imb.: force 22.2% Step Time Lambda 216940000 4338800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05074e+03 1.21710e+04 1.83176e+01 5.31379e+01 -8.89422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48673e+04 -1.51989e+04 -1.23715e+05 3.07921e+04 -9.29231e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 1.23246e+01 2.09160e-04 DD step 216944999 load imb.: force 22.4% Step Time Lambda 216945000 4338900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02879e+03 1.21068e+04 1.86790e+01 5.61405e+01 -8.86014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43341e+04 -1.51936e+04 -1.22919e+05 3.06293e+04 -9.22895e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 5.06971e+01 1.93645e-04 DD step 216949999 load imb.: force 21.2% Step Time Lambda 216950000 4339000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28357e+03 1.18536e+04 2.07878e+01 5.30862e+01 -8.96840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37540e+04 -1.49464e+04 -1.23173e+05 3.05753e+04 -9.25980e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 -6.26160e+01 1.95689e-04 DD step 216954999 load imb.: force 21.7% Step Time Lambda 216955000 4339100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17769e+03 1.21021e+04 1.44578e+01 5.29060e+01 -8.92772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42298e+04 -1.50833e+04 -1.23243e+05 3.06243e+04 -9.26189e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 -8.39084e+01 1.93544e-04 DD step 216959999 load imb.: force 19.6% Step Time Lambda 216960000 4339200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13732e+03 1.20310e+04 1.44266e+01 5.14967e+01 -8.93658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41693e+04 -1.52110e+04 -1.23512e+05 3.07577e+04 -9.27542e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 2.40035e+00 1.99052e-04 DD step 216964999 load imb.: force 21.9% Step Time Lambda 216965000 4339300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85044e+03 1.20790e+04 1.49957e+01 5.71990e+01 -8.96136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43398e+04 -1.51113e+04 -1.24063e+05 3.04365e+04 -9.36265e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 1.13402e+01 1.93746e-04 DD step 216969999 load imb.: force 20.8% Step Time Lambda 216970000 4339400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15404e+03 1.23018e+04 2.36466e+01 5.13236e+01 -8.97440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44572e+04 -1.52766e+04 -1.23947e+05 3.03842e+04 -9.35628e+04 Temperature Pressure (bar) Constr. rmsd 2.97586e+02 1.32894e-01 2.01397e-04 DD step 216974999 load imb.: force 24.7% Step Time Lambda 216975000 4339500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99607e+03 1.19064e+04 2.24825e+01 5.30292e+01 -8.88481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41422e+04 -1.50409e+04 -1.23053e+05 3.07470e+04 -9.23061e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 3.77531e+01 2.01272e-04 DD step 216979999 load imb.: force 19.1% Step Time Lambda 216980000 4339600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02161e+03 1.20556e+04 1.09837e+01 4.44439e+01 -8.93499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36925e+04 -1.49739e+04 -1.22884e+05 3.06105e+04 -9.22731e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 -1.34752e+01 2.11655e-04 DD step 216984999 load imb.: force 21.0% Step Time Lambda 216985000 4339700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86798e+03 1.16397e+04 1.48001e+01 5.26802e+01 -8.91903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36537e+04 -1.49694e+04 -1.23238e+05 3.08934e+04 -9.23448e+04 Temperature Pressure (bar) Constr. rmsd 3.02574e+02 -3.09443e+01 2.02379e-04 DD step 216989999 load imb.: force 25.3% Step Time Lambda 216990000 4339800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16596e+03 1.18580e+04 1.89658e+01 5.81180e+01 -8.92985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43979e+04 -1.51610e+04 -1.23756e+05 3.10846e+04 -9.26717e+04 Temperature Pressure (bar) Constr. rmsd 3.04446e+02 -7.23644e+01 1.98322e-04 DD step 216994999 load imb.: force 25.0% Step Time Lambda 216995000 4339900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00590e+03 1.21530e+04 2.46711e+01 6.94796e+01 -8.95772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47845e+04 -1.51798e+04 -1.24288e+05 3.08203e+04 -9.34681e+04 Temperature Pressure (bar) Constr. rmsd 3.01858e+02 -2.69487e+01 2.05513e-04 DD step 216999999 load imb.: force 24.2% Step Time Lambda 217000000 4340000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03740e+03 1.17233e+04 1.06480e+01 6.24738e+01 -8.97599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44226e+04 -1.51102e+04 -1.24459e+05 3.08212e+04 -9.36376e+04 Temperature Pressure (bar) Constr. rmsd 3.01866e+02 -8.58285e+00 1.95815e-04 DD step 217004999 load imb.: force 20.4% Step Time Lambda 217005000 4340100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18613e+03 1.18312e+04 1.86426e+01 6.83160e+01 -8.94293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45662e+04 -1.49756e+04 -1.23867e+05 3.10466e+04 -9.28202e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 1.18804e+02 2.06366e-04 DD step 217009999 load imb.: force 21.4% Step Time Lambda 217010000 4340200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91140e+03 1.20221e+04 2.55215e+01 9.39671e+01 -8.85139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39909e+04 -1.50083e+04 -1.22460e+05 3.11054e+04 -9.13546e+04 Temperature Pressure (bar) Constr. rmsd 3.04650e+02 2.73356e+01 1.87733e-04 DD step 217014999 load imb.: force 24.1% Step Time Lambda 217015000 4340300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19371e+03 1.20733e+04 2.06667e+01 5.53297e+01 -8.96729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36658e+04 -1.51259e+04 -1.23121e+05 3.10566e+04 -9.20648e+04 Temperature Pressure (bar) Constr. rmsd 3.04172e+02 -8.84812e+01 1.99924e-04 DD step 217019999 load imb.: force 21.3% Step Time Lambda 217020000 4340400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00278e+03 1.20328e+04 1.39662e+01 4.33289e+01 -8.87288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44496e+04 -1.51902e+04 -1.23276e+05 3.08207e+04 -9.24551e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 -4.52444e+01 2.02079e-04 DD step 217024999 load imb.: force 19.6% Step Time Lambda 217025000 4340500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30247e+03 1.19003e+04 2.00392e+01 5.90351e+01 -8.96916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36468e+04 -1.50554e+04 -1.23112e+05 3.05999e+04 -9.25120e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 -1.11112e+02 1.91681e-04 DD step 217029999 load imb.: force 25.7% Step Time Lambda 217030000 4340600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95362e+03 1.19091e+04 1.87098e+01 6.63595e+01 -8.94757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43070e+04 -1.50151e+04 -1.23850e+05 3.02288e+04 -9.36212e+04 Temperature Pressure (bar) Constr. rmsd 2.96064e+02 6.95488e+01 1.91980e-04 DD step 217034999 load imb.: force 22.3% Step Time Lambda 217035000 4340700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99746e+03 1.17401e+04 2.04437e+01 6.99187e+01 -8.95701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37267e+04 -1.49422e+04 -1.23411e+05 3.04951e+04 -9.29159e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 -3.67833e+01 1.85819e-04 DD step 217039999 load imb.: force 23.0% Step Time Lambda 217040000 4340800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99096e+03 1.20307e+04 1.66457e+01 6.53651e+01 -8.87933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.50901e+04 -1.22999e+05 3.08999e+04 -9.20990e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 3.06661e+01 1.97812e-04 DD step 217044999 load imb.: force 25.4% Step Time Lambda 217045000 4340900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04679e+03 1.18175e+04 2.23952e+01 4.56428e+01 -8.91892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40519e+04 -1.50260e+04 -1.23335e+05 3.01767e+04 -9.31582e+04 Temperature Pressure (bar) Constr. rmsd 2.95554e+02 5.87198e+01 1.86261e-04 DD step 217049999 load imb.: force 20.7% Step Time Lambda 217050000 4341000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08573e+03 1.21030e+04 2.36429e+01 7.31242e+01 -8.89828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44700e+04 -1.50944e+04 -1.23262e+05 3.03387e+04 -9.29230e+04 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 -1.49552e+01 1.82832e-04 DD step 217054999 load imb.: force 23.9% Step Time Lambda 217055000 4341100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97777e+03 1.18616e+04 1.25170e+01 4.28854e+01 -8.93521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41990e+04 -1.50718e+04 -1.23728e+05 3.10507e+04 -9.26774e+04 Temperature Pressure (bar) Constr. rmsd 3.04114e+02 4.36099e+01 1.96751e-04 DD step 217059999 load imb.: force 22.1% Step Time Lambda 217060000 4341200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09582e+03 1.17626e+04 2.72385e+01 5.57607e+01 -8.95523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37984e+04 -1.50904e+04 -1.23500e+05 3.03084e+04 -9.31913e+04 Temperature Pressure (bar) Constr. rmsd 2.96843e+02 5.79335e+01 1.83647e-04 DD step 217064999 load imb.: force 19.7% Step Time Lambda 217065000 4341300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99641e+03 1.18410e+04 1.19384e+01 4.83301e+01 -8.91198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35187e+04 -1.50031e+04 -1.22744e+05 3.07984e+04 -9.19456e+04 Temperature Pressure (bar) Constr. rmsd 3.01643e+02 -4.74954e+01 1.93206e-04 DD step 217069999 load imb.: force 20.9% Step Time Lambda 217070000 4341400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28976e+03 1.19816e+04 2.44914e+01 5.34042e+01 -8.92645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38173e+04 -1.51837e+04 -1.22916e+05 3.08698e+04 -9.20465e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 1.53569e+01 2.03058e-04 DD step 217074999 load imb.: force 21.0% Step Time Lambda 217075000 4341500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03612e+03 1.18367e+04 2.28790e+01 5.09533e+01 -8.96077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31301e+04 -1.49838e+04 -1.22775e+05 3.09013e+04 -9.18736e+04 Temperature Pressure (bar) Constr. rmsd 3.02650e+02 -5.37081e+00 2.00353e-04 DD step 217079999 load imb.: force 21.3% Step Time Lambda 217080000 4341600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94005e+03 1.19517e+04 1.65564e+01 6.65237e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37236e+04 -1.49727e+04 -1.23009e+05 3.09634e+04 -9.20451e+04 Temperature Pressure (bar) Constr. rmsd 3.03259e+02 6.90860e+01 1.96847e-04 DD step 217084999 load imb.: force 24.7% Step Time Lambda 217085000 4341700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17748e+03 1.21736e+04 1.45085e+01 6.09248e+01 -8.95416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42728e+04 -1.51082e+04 -1.23496e+05 3.06810e+04 -9.28150e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 -6.64588e+01 2.03362e-04 DD step 217089999 load imb.: force 22.3% Step Time Lambda 217090000 4341800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02727e+03 1.20190e+04 1.13361e+01 6.62500e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37599e+04 -1.50630e+04 -1.22964e+05 3.06748e+04 -9.22896e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 1.39801e+01 1.89030e-04 DD step 217094999 load imb.: force 22.9% Step Time Lambda 217095000 4341900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03594e+03 1.18513e+04 1.26090e+01 4.55134e+01 -8.87346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42286e+04 -1.49421e+04 -1.22960e+05 3.06977e+04 -9.22622e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 4.38719e+00 1.96039e-04 DD step 217099999 load imb.: force 21.0% Step Time Lambda 217100000 4342000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84979e+03 1.20567e+04 3.86726e+01 7.50261e+01 -8.92315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42838e+04 -1.48703e+04 -1.23365e+05 3.09972e+04 -9.23681e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 1.23403e+02 2.05470e-04 DD step 217104999 load imb.: force 20.9% Step Time Lambda 217105000 4342100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96039e+03 1.17142e+04 1.85489e+01 5.32968e+01 -8.94067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35694e+04 -1.49826e+04 -1.23212e+05 3.05027e+04 -9.27095e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 8.27937e+01 1.98419e-04 DD step 217109999 load imb.: force 22.2% Step Time Lambda 217110000 4342200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02058e+03 1.18393e+04 1.44824e+01 5.13475e+01 -8.87459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.50654e+04 -1.23161e+05 3.07086e+04 -9.24526e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -5.57427e+01 1.97863e-04 DD step 217114999 load imb.: force 24.0% Step Time Lambda 217115000 4342300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17670e+03 1.17945e+04 1.42083e+01 5.90869e+01 -8.91099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39219e+04 -1.49784e+04 -1.22966e+05 3.02920e+04 -9.26738e+04 Temperature Pressure (bar) Constr. rmsd 2.96683e+02 -1.01066e+01 1.85198e-04 DD step 217119999 load imb.: force 20.8% Step Time Lambda 217120000 4342400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01614e+03 1.17992e+04 2.00930e+01 4.66828e+01 -8.96555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42994e+04 -1.49363e+04 -1.24009e+05 3.10295e+04 -9.29796e+04 Temperature Pressure (bar) Constr. rmsd 3.03906e+02 2.32936e+01 1.91256e-04 DD step 217124999 load imb.: force 21.0% Step Time Lambda 217125000 4342500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18774e+03 1.17894e+04 1.74380e+01 6.52135e+01 -8.95642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39461e+04 -1.50383e+04 -1.23489e+05 3.08388e+04 -9.26501e+04 Temperature Pressure (bar) Constr. rmsd 3.02038e+02 1.93941e+01 1.96033e-04 DD step 217129999 load imb.: force 23.2% Step Time Lambda 217130000 4342600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21542e+03 1.20288e+04 1.95970e+01 7.27774e+01 -8.90440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45231e+04 -1.53577e+04 -1.23588e+05 3.06516e+04 -9.29366e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 -3.41039e+01 1.98365e-04 DD step 217134999 load imb.: force 20.9% Step Time Lambda 217135000 4342700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19403e+03 1.17191e+04 2.99181e+01 6.56307e+01 -8.93629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37604e+04 -1.50181e+04 -1.23133e+05 3.13998e+04 -9.17329e+04 Temperature Pressure (bar) Constr. rmsd 3.07533e+02 8.54675e+01 2.12742e-04 DD step 217139999 load imb.: force 20.0% Step Time Lambda 217140000 4342800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16526e+03 1.19185e+04 1.29608e+01 6.53336e+01 -8.89851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45599e+04 -1.51827e+04 -1.23566e+05 3.09847e+04 -9.25810e+04 Temperature Pressure (bar) Constr. rmsd 3.03467e+02 -6.89364e+01 1.96812e-04 DD step 217144999 load imb.: force 21.5% Step Time Lambda 217145000 4342900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79346e+03 1.16884e+04 2.12390e+01 6.16530e+01 -8.94522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37223e+04 -1.48700e+04 -1.23480e+05 3.07902e+04 -9.26896e+04 Temperature Pressure (bar) Constr. rmsd 3.01562e+02 -5.17296e+01 1.97603e-04 DD step 217149999 load imb.: force 24.8% Step Time Lambda 217150000 4343000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83209e+03 1.16755e+04 1.94997e+01 4.68021e+01 -8.97297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31795e+04 -1.48922e+04 -1.23228e+05 3.08686e+04 -9.23589e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 7.21249e+01 1.90898e-04 DD step 217154999 load imb.: force 21.2% Step Time Lambda 217155000 4343100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98133e+03 1.19847e+04 2.66382e+01 5.83101e+01 -8.97737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39817e+04 -1.50541e+04 -1.23758e+05 3.04877e+04 -9.32708e+04 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 1.21444e+01 1.97950e-04 DD step 217159999 load imb.: force 21.3% Step Time Lambda 217160000 4343200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10650e+03 1.19260e+04 1.97750e+01 7.60974e+01 -8.90106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37036e+04 -1.50858e+04 -1.22672e+05 3.05467e+04 -9.21250e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 3.24925e+01 2.08138e-04 DD step 217164999 load imb.: force 21.2% Step Time Lambda 217165000 4343300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01040e+03 1.19207e+04 2.25089e+01 4.47932e+01 -8.92905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41521e+04 -1.49887e+04 -1.23433e+05 3.04034e+04 -9.30296e+04 Temperature Pressure (bar) Constr. rmsd 2.97774e+02 6.71927e+01 1.90655e-04 DD step 217169999 load imb.: force 20.8% Step Time Lambda 217170000 4343400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09733e+03 1.17632e+04 8.68311e+00 7.33972e+01 -8.92942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39997e+04 -1.48951e+04 -1.23246e+05 3.03039e+04 -9.29426e+04 Temperature Pressure (bar) Constr. rmsd 2.96799e+02 4.03517e+01 1.96011e-04 DD step 217174999 load imb.: force 20.1% Step Time Lambda 217175000 4343500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97146e+03 1.19096e+04 1.41456e+01 6.96367e+01 -8.93332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38553e+04 -1.49914e+04 -1.23215e+05 3.05923e+04 -9.26227e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 6.47804e+01 1.90932e-04 DD step 217179999 load imb.: force 24.1% Step Time Lambda 217180000 4343600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01296e+03 1.19290e+04 1.24444e+01 5.22748e+01 -8.90269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35548e+04 -1.51398e+04 -1.22715e+05 3.03172e+04 -9.23977e+04 Temperature Pressure (bar) Constr. rmsd 2.96930e+02 -5.49435e+01 1.87929e-04 DD step 217184999 load imb.: force 22.5% Step Time Lambda 217185000 4343700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11708e+03 1.19821e+04 1.40712e+01 7.31703e+01 -8.95459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.50897e+04 -1.23752e+05 3.03877e+04 -9.33639e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 -2.20596e+01 1.97043e-04 DD step 217189999 load imb.: force 24.5% Step Time Lambda 217190000 4343800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03123e+03 1.18642e+04 9.58615e+00 7.35069e+01 -8.91045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36852e+04 -1.50739e+04 -1.22885e+05 3.09342e+04 -9.19509e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 -3.22532e+01 2.00459e-04 DD step 217194999 load imb.: force 19.9% Step Time Lambda 217195000 4343900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04414e+03 1.17859e+04 3.26004e+01 7.79857e+01 -8.92934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40996e+04 -1.50029e+04 -1.23455e+05 3.08782e+04 -9.25770e+04 Temperature Pressure (bar) Constr. rmsd 3.02424e+02 -1.21809e+00 2.00564e-04 DD step 217199999 load imb.: force 24.2% Step Time Lambda 217200000 4344000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17606e+03 1.19898e+04 7.35462e+00 5.75716e+01 -8.94832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42075e+04 -1.52040e+04 -1.23664e+05 3.05808e+04 -9.30831e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 -8.93564e+01 1.97578e-04 DD step 217204999 load imb.: force 24.2% Step Time Lambda 217205000 4344100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07172e+03 1.21036e+04 1.49720e+01 4.11430e+01 -8.98040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41838e+04 -1.51204e+04 -1.23877e+05 3.04251e+04 -9.34516e+04 Temperature Pressure (bar) Constr. rmsd 2.97987e+02 1.66416e+01 1.99079e-04 DD step 217209999 load imb.: force 21.3% Step Time Lambda 217210000 4344200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95361e+03 1.17865e+04 2.24421e+01 6.50754e+01 -8.88674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38673e+04 -1.49916e+04 -1.22899e+05 3.02339e+04 -9.26648e+04 Temperature Pressure (bar) Constr. rmsd 2.96114e+02 5.71676e+01 2.02122e-04 DD step 217214999 load imb.: force 22.0% Step Time Lambda 217215000 4344300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95057e+03 1.18628e+04 1.54800e+01 4.17916e+01 -8.90966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43784e+04 -1.50929e+04 -1.23697e+05 3.08548e+04 -9.28425e+04 Temperature Pressure (bar) Constr. rmsd 3.02195e+02 6.23663e+01 1.98954e-04 DD step 217219999 load imb.: force 22.7% Step Time Lambda 217220000 4344400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79987e+03 1.17437e+04 2.85730e+01 5.92956e+01 -8.97972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38222e+04 -1.49738e+04 -1.23962e+05 3.06001e+04 -9.33618e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 3.38324e+01 1.97225e-04 DD step 217224999 load imb.: force 21.1% Step Time Lambda 217225000 4344500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04344e+03 1.19409e+04 1.64387e+01 5.80105e+01 -8.96813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35799e+04 -1.49963e+04 -1.23199e+05 3.04776e+04 -9.27211e+04 Temperature Pressure (bar) Constr. rmsd 2.98500e+02 -1.49513e+01 1.99036e-04 DD step 217229999 load imb.: force 21.0% Step Time Lambda 217230000 4344600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06688e+03 1.17956e+04 1.92276e+01 6.08255e+01 -8.91725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34162e+04 -1.49875e+04 -1.22634e+05 3.10155e+04 -9.16182e+04 Temperature Pressure (bar) Constr. rmsd 3.03770e+02 -5.96168e+01 1.98257e-04 DD step 217234999 load imb.: force 21.9% Step Time Lambda 217235000 4344700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10164e+03 1.19691e+04 1.88449e+01 5.57320e+01 -8.90579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49557e+04 -1.52856e+04 -1.24154e+05 3.06860e+04 -9.34679e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 6.86908e+01 1.85682e-04 DD step 217239999 load imb.: force 22.1% Step Time Lambda 217240000 4344800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26071e+03 1.18321e+04 2.86070e+01 7.33336e+01 -8.95956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40453e+04 -1.50055e+04 -1.23452e+05 3.03833e+04 -9.30684e+04 Temperature Pressure (bar) Constr. rmsd 2.97577e+02 -2.83353e+01 1.96587e-04 DD step 217244999 load imb.: force 22.2% Step Time Lambda 217245000 4344900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11391e+03 1.18360e+04 1.93988e+01 8.43014e+01 -8.88862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43843e+04 -1.52121e+04 -1.23429e+05 3.02566e+04 -9.31725e+04 Temperature Pressure (bar) Constr. rmsd 2.96337e+02 4.30839e+01 2.03396e-04 DD step 217249999 load imb.: force 29.0% Step Time Lambda 217250000 4345000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90205e+03 1.19700e+04 1.62169e+01 3.31195e+01 -8.93456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45074e+04 -1.50551e+04 -1.23987e+05 3.07558e+04 -9.32309e+04 Temperature Pressure (bar) Constr. rmsd 3.01226e+02 1.24259e+02 2.03473e-04 DD step 217254999 load imb.: force 20.9% Step Time Lambda 217255000 4345100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91630e+03 1.21039e+04 1.40790e+01 7.58114e+01 -8.89040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40986e+04 -1.50304e+04 -1.22923e+05 3.07053e+04 -9.22176e+04 Temperature Pressure (bar) Constr. rmsd 3.00731e+02 3.57751e+01 2.03399e-04 DD step 217259999 load imb.: force 22.1% Step Time Lambda 217260000 4345200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19140e+03 1.16284e+04 2.38022e+01 5.22515e+01 -8.94956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36794e+04 -1.49334e+04 -1.23213e+05 3.02282e+04 -9.29844e+04 Temperature Pressure (bar) Constr. rmsd 2.96058e+02 -6.55485e+01 2.02494e-04 Writing checkpoint, step 217261530 at Wed Apr 8 16:52:38 2015 DD step 217264999 load imb.: force 20.4% Step Time Lambda 217265000 4345300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02575e+03 1.16677e+04 2.04600e+01 5.18720e+01 -8.92813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38252e+04 -1.50716e+04 -1.23412e+05 3.08806e+04 -9.25317e+04 Temperature Pressure (bar) Constr. rmsd 3.02448e+02 2.19595e+01 1.95253e-04 DD step 217269999 load imb.: force 22.2% Step Time Lambda 217270000 4345400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01572e+03 1.16990e+04 1.98242e+01 7.45519e+01 -8.93540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32926e+04 -1.47557e+04 -1.22593e+05 3.09626e+04 -9.16306e+04 Temperature Pressure (bar) Constr. rmsd 3.03251e+02 -6.73821e+01 1.92747e-04 DD step 217274999 load imb.: force 21.5% Step Time Lambda 217275000 4345500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06003e+03 1.18055e+04 2.68568e+01 4.78361e+01 -8.99158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33958e+04 -1.50255e+04 -1.23397e+05 3.04171e+04 -9.29798e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -5.13124e+01 1.91493e-04 DD step 217279999 load imb.: force 19.6% Step Time Lambda 217280000 4345600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88302e+03 1.18180e+04 1.25555e+01 5.75909e+01 -8.97392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38038e+04 -1.50135e+04 -1.23785e+05 3.05849e+04 -9.32003e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 4.42431e+01 2.07005e-04 DD step 217284999 load imb.: force 20.7% Step Time Lambda 217285000 4345700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06801e+03 1.18193e+04 1.04307e+01 5.66827e+01 -8.90030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35717e+04 -1.49738e+04 -1.22594e+05 3.12431e+04 -9.13510e+04 Temperature Pressure (bar) Constr. rmsd 3.05999e+02 -1.91835e+01 1.97038e-04 DD step 217289999 load imb.: force 20.1% Step Time Lambda 217290000 4345800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17944e+03 1.18215e+04 1.28736e+01 5.31392e+01 -8.94225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38576e+04 -1.50747e+04 -1.23288e+05 3.05241e+04 -9.27637e+04 Temperature Pressure (bar) Constr. rmsd 2.98957e+02 7.03318e+01 1.92980e-04 DD step 217294999 load imb.: force 20.7% Step Time Lambda 217295000 4345900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02921e+03 1.18978e+04 1.99816e+01 7.04420e+01 -8.92412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42683e+04 -1.49761e+04 -1.23468e+05 3.06628e+04 -9.28054e+04 Temperature Pressure (bar) Constr. rmsd 3.00314e+02 -6.78166e+01 2.06610e-04 DD step 217299999 load imb.: force 23.0% Step Time Lambda 217300000 4346000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09035e+03 1.19109e+04 2.33826e+01 4.74528e+01 -8.92210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35641e+04 -1.49718e+04 -1.22685e+05 3.03979e+04 -9.22869e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 -7.49462e+01 1.91813e-04 DD step 217304999 load imb.: force 20.3% Step Time Lambda 217305000 4346100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07786e+03 1.19674e+04 2.18473e+01 5.95082e+01 -8.93996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36429e+04 -1.49903e+04 -1.22906e+05 3.10010e+04 -9.19051e+04 Temperature Pressure (bar) Constr. rmsd 3.03628e+02 -1.12585e+01 2.09325e-04 DD step 217309999 load imb.: force 22.7% Step Time Lambda 217310000 4346200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01585e+03 1.21042e+04 4.19739e+01 4.76713e+01 -8.91110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44916e+04 -1.51489e+04 -1.23542e+05 3.04510e+04 -9.30908e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 -1.46462e+01 1.88137e-04 DD step 217314999 load imb.: force 20.3% Step Time Lambda 217315000 4346300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11765e+03 1.18516e+04 2.40241e+01 6.92842e+01 -8.91446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41307e+04 -1.49326e+04 -1.23145e+05 3.08586e+04 -9.22866e+04 Temperature Pressure (bar) Constr. rmsd 3.02232e+02 7.78693e+01 1.99108e-04 DD step 217319999 load imb.: force 20.2% Step Time Lambda 217320000 4346400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05240e+03 1.19033e+04 1.27142e+01 6.40812e+01 -8.91750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39055e+04 -1.49986e+04 -1.23047e+05 3.06401e+04 -9.24064e+04 Temperature Pressure (bar) Constr. rmsd 3.00093e+02 -2.43521e+01 1.99751e-04 DD step 217324999 load imb.: force 23.3% Step Time Lambda 217325000 4346500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08264e+03 1.17588e+04 1.76166e+01 6.40704e+01 -8.96840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35795e+04 -1.49410e+04 -1.23281e+05 3.08174e+04 -9.24640e+04 Temperature Pressure (bar) Constr. rmsd 3.01829e+02 -1.47920e+01 2.00720e-04 DD step 217329999 load imb.: force 21.4% Step Time Lambda 217330000 4346600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86031e+03 1.20701e+04 1.70473e+01 4.61480e+01 -8.90823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39002e+04 -1.49726e+04 -1.22961e+05 3.14223e+04 -9.15392e+04 Temperature Pressure (bar) Constr. rmsd 3.07753e+02 -4.76962e+01 2.10533e-04 DD step 217334999 load imb.: force 19.7% Step Time Lambda 217335000 4346700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18136e+03 1.18620e+04 2.31417e+01 4.96043e+01 -8.98565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36952e+04 -1.49644e+04 -1.23400e+05 3.07390e+04 -9.26610e+04 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 6.42650e+01 1.91081e-04 DD step 217339999 load imb.: force 23.2% Step Time Lambda 217340000 4346800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95440e+03 1.18498e+04 1.28495e+01 4.73320e+01 -8.95374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40821e+04 -1.49136e+04 -1.23669e+05 3.08491e+04 -9.28195e+04 Temperature Pressure (bar) Constr. rmsd 3.02140e+02 -1.51531e+01 2.02656e-04 DD step 217344999 load imb.: force 18.8% Step Time Lambda 217345000 4346900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26371e+03 1.17541e+04 1.96075e+01 6.87793e+01 -8.95579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34262e+04 -1.48036e+04 -1.22682e+05 3.03655e+04 -9.23161e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 5.93636e+01 1.96981e-04 DD step 217349999 load imb.: force 21.9% Step Time Lambda 217350000 4347000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10059e+03 1.19181e+04 1.49581e+01 7.20053e+01 -8.96127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40764e+04 -1.50524e+04 -1.23636e+05 3.06659e+04 -9.29700e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -4.54582e+00 1.88789e-04 DD step 217354999 load imb.: force 20.3% Step Time Lambda 217355000 4347100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12033e+03 1.17793e+04 2.54108e+01 6.13166e+01 -8.90012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37888e+04 -1.50604e+04 -1.22864e+05 3.03501e+04 -9.25140e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 -1.29378e+01 1.99516e-04 DD step 217359999 load imb.: force 24.2% Step Time Lambda 217360000 4347200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81989e+03 1.16993e+04 1.59950e+01 7.69197e+01 -8.95609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31662e+04 -1.48907e+04 -1.23006e+05 3.06160e+04 -9.23897e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -1.65732e+01 1.88717e-04 DD step 217364999 load imb.: force 23.0% Step Time Lambda 217365000 4347300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14622e+03 1.19022e+04 1.42178e+01 5.15368e+01 -8.95721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35561e+04 -1.51574e+04 -1.23171e+05 3.06205e+04 -9.25509e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -1.12409e+01 1.92047e-04 DD step 217369999 load imb.: force 22.6% Step Time Lambda 217370000 4347400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01136e+03 1.20148e+04 1.10491e+01 5.30439e+01 -8.96495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36115e+04 -1.49510e+04 -1.23122e+05 3.06997e+04 -9.24222e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 1.97785e+01 2.02432e-04 DD step 217374999 load imb.: force 22.9% Step Time Lambda 217375000 4347500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91444e+03 1.17103e+04 2.28595e+01 5.88906e+01 -8.90402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38051e+04 -1.51026e+04 -1.23241e+05 3.06063e+04 -9.26350e+04 Temperature Pressure (bar) Constr. rmsd 2.99762e+02 -7.31161e+00 1.92244e-04 DD step 217379999 load imb.: force 22.0% Step Time Lambda 217380000 4347600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98587e+03 1.19322e+04 1.54640e+01 7.07872e+01 -8.89483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43717e+04 -1.49920e+04 -1.23308e+05 3.05585e+04 -9.27492e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 -8.81793e+00 1.95544e-04 DD step 217384999 load imb.: force 22.6% Step Time Lambda 217385000 4347700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05808e+03 1.19357e+04 2.60871e+01 6.35339e+01 -8.90215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41561e+04 -1.49586e+04 -1.23053e+05 3.05254e+04 -9.25274e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 4.98249e+01 1.86437e-04 DD step 217389999 load imb.: force 20.9% Step Time Lambda 217390000 4347800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23103e+03 1.19908e+04 1.79090e+01 6.17626e+01 -8.96727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40185e+04 -1.51703e+04 -1.23560e+05 3.00497e+04 -9.35103e+04 Temperature Pressure (bar) Constr. rmsd 2.94310e+02 2.54676e+01 1.94049e-04 DD step 217394999 load imb.: force 20.5% Step Time Lambda 217395000 4347900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94153e+03 1.16801e+04 1.62718e+01 3.30382e+01 -8.92306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37568e+04 -1.49666e+04 -1.23283e+05 3.05968e+04 -9.26863e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -2.48478e+01 1.86054e-04 DD step 217399999 load imb.: force 24.5% Step Time Lambda 217400000 4348000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98981e+03 1.17050e+04 2.43379e+01 6.86523e+01 -8.95982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36759e+04 -1.51089e+04 -1.23595e+05 3.00873e+04 -9.35079e+04 Temperature Pressure (bar) Constr. rmsd 2.94678e+02 -1.39829e+02 2.00697e-04 DD step 217404999 load imb.: force 20.6% Step Time Lambda 217405000 4348100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95888e+03 1.18000e+04 1.14163e+01 6.20616e+01 -8.96392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42549e+04 -1.51448e+04 -1.24207e+05 3.07930e+04 -9.34136e+04 Temperature Pressure (bar) Constr. rmsd 3.01590e+02 5.38557e+01 1.88173e-04 DD step 217409999 load imb.: force 23.5% Step Time Lambda 217410000 4348200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23389e+03 1.18402e+04 2.54031e+01 4.18529e+01 -8.96923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42740e+04 -1.50229e+04 -1.23848e+05 3.04007e+04 -9.34473e+04 Temperature Pressure (bar) Constr. rmsd 2.97747e+02 -2.44047e+01 2.02725e-04 DD step 217414999 load imb.: force 21.0% Step Time Lambda 217415000 4348300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12900e+03 1.18970e+04 1.61034e+01 5.84776e+01 -8.92390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39116e+04 -1.50711e+04 -1.23121e+05 3.03744e+04 -9.27467e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 -3.55163e+01 1.94793e-04 DD step 217419999 load imb.: force 23.2% Step Time Lambda 217420000 4348400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07890e+03 1.19756e+04 1.31117e+01 6.67644e+01 -8.92051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38289e+04 -1.50779e+04 -1.22978e+05 3.09203e+04 -9.20572e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 -2.70064e+01 1.84743e-04 DD step 217424999 load imb.: force 23.0% Step Time Lambda 217425000 4348500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92737e+03 1.19322e+04 1.11095e+01 5.70631e+01 -8.90682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39727e+04 -1.50034e+04 -1.23116e+05 3.03913e+04 -9.27252e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 -4.56879e+01 1.98698e-04 DD step 217429999 load imb.: force 21.7% Step Time Lambda 217430000 4348600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17050e+03 1.18613e+04 1.87648e+01 6.59869e+01 -8.94746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36379e+04 -1.49852e+04 -1.22981e+05 3.06345e+04 -9.23466e+04 Temperature Pressure (bar) Constr. rmsd 3.00038e+02 3.51962e+01 1.94574e-04 DD step 217434999 load imb.: force 20.6% Step Time Lambda 217435000 4348700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97477e+03 1.18178e+04 1.60837e+01 4.44235e+01 -8.94812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42118e+04 -1.50139e+04 -1.23854e+05 3.07166e+04 -9.31374e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 5.84045e+01 2.02937e-04 DD step 217439999 load imb.: force 20.0% Step Time Lambda 217440000 4348800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16171e+03 1.17250e+04 8.33186e+00 5.78055e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33106e+04 -1.51414e+04 -1.22857e+05 3.08823e+04 -9.19746e+04 Temperature Pressure (bar) Constr. rmsd 3.02464e+02 1.94525e+01 1.93390e-04 DD step 217444999 load imb.: force 22.3% Step Time Lambda 217445000 4348900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11215e+03 1.20092e+04 2.38653e+01 5.15092e+01 -8.94941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41331e+04 -1.51105e+04 -1.23541e+05 3.07877e+04 -9.27533e+04 Temperature Pressure (bar) Constr. rmsd 3.01538e+02 -2.16125e+01 1.96079e-04 DD step 217449999 load imb.: force 21.7% Step Time Lambda 217450000 4349000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96736e+03 1.21300e+04 3.05240e+01 5.57480e+01 -8.94406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42584e+04 -1.52861e+04 -1.23802e+05 3.03518e+04 -9.34498e+04 Temperature Pressure (bar) Constr. rmsd 2.97269e+02 1.10621e+02 1.88979e-04 DD step 217454999 load imb.: force 21.9% Step Time Lambda 217455000 4349100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08928e+03 1.19709e+04 9.80295e+00 6.56160e+01 -8.94427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40663e+04 -1.49307e+04 -1.23304e+05 3.11681e+04 -9.21361e+04 Temperature Pressure (bar) Constr. rmsd 3.05264e+02 -1.71650e+01 1.85998e-04 DD step 217459999 load imb.: force 20.6% Step Time Lambda 217460000 4349200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05812e+03 1.20792e+04 9.36469e+00 4.21688e+01 -8.94459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.50485e+04 -1.23474e+05 3.04844e+04 -9.29895e+04 Temperature Pressure (bar) Constr. rmsd 2.98567e+02 -3.67552e+01 1.86357e-04 DD step 217464999 load imb.: force 22.5% Step Time Lambda 217465000 4349300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95302e+03 1.17705e+04 2.37574e+01 4.65533e+01 -8.88151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40774e+04 -1.48376e+04 -1.22936e+05 3.08083e+04 -9.21280e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 3.44795e+01 2.05798e-04 DD step 217469999 load imb.: force 26.5% Step Time Lambda 217470000 4349400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97160e+03 1.18576e+04 2.34871e+01 4.90429e+01 -8.87242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43393e+04 -1.50956e+04 -1.23257e+05 3.02839e+04 -9.29735e+04 Temperature Pressure (bar) Constr. rmsd 2.96604e+02 -1.50778e+01 1.87552e-04 DD step 217474999 load imb.: force 23.4% Step Time Lambda 217475000 4349500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10130e+03 1.18037e+04 2.17228e+01 6.51635e+01 -8.97333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43043e+04 -1.50319e+04 -1.24078e+05 3.10458e+04 -9.30319e+04 Temperature Pressure (bar) Constr. rmsd 3.04066e+02 7.50301e+01 2.08378e-04 DD step 217479999 load imb.: force 21.7% Step Time Lambda 217480000 4349600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20147e+03 1.17693e+04 2.31374e+01 5.69084e+01 -8.98499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38482e+04 -1.49700e+04 -1.23617e+05 3.08241e+04 -9.27932e+04 Temperature Pressure (bar) Constr. rmsd 3.01895e+02 -4.79716e+01 1.97761e-04 DD step 217484999 load imb.: force 25.0% Step Time Lambda 217485000 4349700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14455e+03 1.21141e+04 1.40054e+01 7.11966e+01 -8.92842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41270e+04 -1.51177e+04 -1.23185e+05 3.07902e+04 -9.23948e+04 Temperature Pressure (bar) Constr. rmsd 3.01563e+02 7.13267e+01 1.97564e-04 DD step 217489999 load imb.: force 23.0% Step Time Lambda 217490000 4349800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90669e+03 1.20125e+04 2.05775e+01 7.06581e+01 -8.91529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39794e+04 -1.49392e+04 -1.23061e+05 3.07413e+04 -9.23198e+04 Temperature Pressure (bar) Constr. rmsd 3.01084e+02 -3.76152e+01 1.99531e-04 DD step 217494999 load imb.: force 25.4% Step Time Lambda 217495000 4349900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10384e+03 1.18678e+04 1.58616e+01 4.86528e+01 -8.98398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42991e+04 -1.50145e+04 -1.24117e+05 3.10854e+04 -9.30319e+04 Temperature Pressure (bar) Constr. rmsd 3.04454e+02 8.35425e+01 2.05591e-04 DD step 217499999 load imb.: force 23.6% Step Time Lambda 217500000 4350000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00623e+03 1.18046e+04 6.71170e+00 5.12914e+01 -8.88276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35522e+04 -1.49995e+04 -1.22511e+05 2.99674e+04 -9.25432e+04 Temperature Pressure (bar) Constr. rmsd 2.93504e+02 -1.12700e+02 1.80750e-04 DD step 217504999 load imb.: force 24.0% Step Time Lambda 217505000 4350100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08098e+03 1.19682e+04 1.02169e+01 8.16208e+01 -8.93466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38661e+04 -1.50379e+04 -1.23110e+05 3.07083e+04 -9.24012e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 7.41916e+01 1.87087e-04 DD step 217509999 load imb.: force 22.9% Step Time Lambda 217510000 4350200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99597e+03 1.18297e+04 1.83523e+01 5.29469e+01 -8.89759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31588e+04 -1.50104e+04 -1.22248e+05 3.07050e+04 -9.15431e+04 Temperature Pressure (bar) Constr. rmsd 3.00729e+02 -6.57291e+01 1.92319e-04 DD step 217514999 load imb.: force 22.7% Step Time Lambda 217515000 4350300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07075e+03 1.20530e+04 2.39275e+01 6.92261e+01 -8.92326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42584e+04 -1.51194e+04 -1.23393e+05 3.06137e+04 -9.27797e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 1.66835e+00 1.96919e-04 DD step 217519999 load imb.: force 19.7% Step Time Lambda 217520000 4350400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03604e+03 1.18282e+04 1.67382e+01 5.88845e+01 -8.95164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38123e+04 -1.50016e+04 -1.23391e+05 3.06557e+04 -9.27348e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 -1.64403e+01 1.93474e-04 DD step 217524999 load imb.: force 19.9% Step Time Lambda 217525000 4350500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00589e+03 1.19678e+04 7.80576e+00 6.43575e+01 -8.92564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42688e+04 -1.51491e+04 -1.23628e+05 3.03362e+04 -9.32922e+04 Temperature Pressure (bar) Constr. rmsd 2.97116e+02 -1.63156e+01 1.99195e-04 DD step 217529999 load imb.: force 21.0% Step Time Lambda 217530000 4350600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05018e+03 1.19317e+04 1.10090e+01 5.59372e+01 -8.90855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35828e+04 -1.52370e+04 -1.22856e+05 3.01335e+04 -9.27230e+04 Temperature Pressure (bar) Constr. rmsd 2.95131e+02 -7.09376e-01 2.02732e-04 DD step 217534999 load imb.: force 20.6% Step Time Lambda 217535000 4350700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09669e+03 1.19369e+04 1.75635e+01 4.74659e+01 -8.92794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42232e+04 -1.50428e+04 -1.23447e+05 3.08915e+04 -9.25553e+04 Temperature Pressure (bar) Constr. rmsd 3.02555e+02 6.41464e+01 2.03217e-04 DD step 217539999 load imb.: force 21.1% Step Time Lambda 217540000 4350800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83765e+03 1.17742e+04 1.41393e+01 8.64133e+01 -8.92315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37386e+04 -1.48858e+04 -1.23143e+05 3.09609e+04 -9.21826e+04 Temperature Pressure (bar) Constr. rmsd 3.03234e+02 -6.01997e+01 1.92119e-04 DD step 217544999 load imb.: force 20.9% Step Time Lambda 217545000 4350900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07599e+03 1.16235e+04 1.56277e+01 5.89609e+01 -8.90841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30617e+04 -1.48676e+04 -1.22239e+05 3.08744e+04 -9.13648e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 -3.03194e+01 1.91969e-04 DD step 217549999 load imb.: force 23.2% Step Time Lambda 217550000 4351000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88821e+03 1.16798e+04 6.03025e+00 4.95778e+01 -8.93320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39014e+04 -1.48907e+04 -1.23500e+05 3.11255e+04 -9.23750e+04 Temperature Pressure (bar) Constr. rmsd 3.04846e+02 1.36127e+01 2.00639e-04 DD step 217554999 load imb.: force 19.6% Step Time Lambda 217555000 4351100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16593e+03 1.18139e+04 1.13239e+01 6.03395e+01 -8.96911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35646e+04 -1.50595e+04 -1.23264e+05 3.06054e+04 -9.26584e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 -2.14850e+01 1.93171e-04 DD step 217559999 load imb.: force 27.4% Step Time Lambda 217560000 4351200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07140e+03 1.19063e+04 2.96222e+01 7.20297e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40741e+04 -1.50703e+04 -1.23214e+05 3.05255e+04 -9.26890e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 -5.35922e+01 1.96270e-04 DD step 217564999 load imb.: force 20.4% Step Time Lambda 217565000 4351300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97730e+03 1.17932e+04 8.56120e+00 8.29778e+01 -8.92545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36502e+04 -1.49992e+04 -1.23042e+05 3.12005e+04 -9.18415e+04 Temperature Pressure (bar) Constr. rmsd 3.05581e+02 1.05844e+01 2.06531e-04 DD step 217569999 load imb.: force 22.2% Step Time Lambda 217570000 4351400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94473e+03 1.20106e+04 2.24577e+01 5.53456e+01 -8.90197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45630e+04 -1.51680e+04 -1.23718e+05 3.05453e+04 -9.31722e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 8.50787e+00 2.05960e-04 DD step 217574999 load imb.: force 22.8% Step Time Lambda 217575000 4351500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01390e+03 1.20594e+04 1.54701e+01 6.59347e+01 -8.87335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44074e+04 -1.51197e+04 -1.23106e+05 3.07828e+04 -9.23231e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 -2.54611e-01 1.96533e-04 DD step 217579999 load imb.: force 22.5% Step Time Lambda 217580000 4351600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06727e+03 1.19135e+04 1.56317e+01 6.49347e+01 -8.94415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41899e+04 -1.49720e+04 -1.23542e+05 3.08422e+04 -9.26998e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 4.94583e+01 2.05226e-04 DD step 217584999 load imb.: force 20.9% Step Time Lambda 217585000 4351700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06219e+03 1.19513e+04 2.99217e+01 7.08898e+01 -8.90888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35894e+04 -1.51003e+04 -1.22664e+05 3.03724e+04 -9.22919e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 -1.22726e+02 2.11468e-04 DD step 217589999 load imb.: force 20.8% Step Time Lambda 217590000 4351800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02679e+03 1.18162e+04 1.84726e+01 5.73628e+01 -8.86854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37342e+04 -1.49535e+04 -1.22454e+05 3.07387e+04 -9.17155e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 5.71854e-01 1.86470e-04 DD step 217594999 load imb.: force 20.8% Step Time Lambda 217595000 4351900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88256e+03 1.21908e+04 1.46221e+01 5.40376e+01 -8.92392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46553e+04 -1.51239e+04 -1.23876e+05 3.09095e+04 -9.29669e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 -1.56674e+01 2.01807e-04 DD step 217599999 load imb.: force 18.6% Step Time Lambda 217600000 4352000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03769e+03 1.18888e+04 1.22557e+01 5.52079e+01 -8.97328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37579e+04 -1.49691e+04 -1.23466e+05 3.06295e+04 -9.28364e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 1.07224e+02 1.99050e-04 DD step 217604999 load imb.: force 22.5% Step Time Lambda 217605000 4352100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25365e+03 1.18056e+04 1.81904e+01 5.74410e+01 -8.93218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38125e+04 -1.50858e+04 -1.23085e+05 3.05422e+04 -9.25429e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 8.18736e+01 2.06738e-04 DD step 217609999 load imb.: force 20.7% Step Time Lambda 217610000 4352200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02763e+03 1.19315e+04 2.30980e+01 7.37269e+01 -8.93776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42562e+04 -1.51804e+04 -1.23758e+05 3.07189e+04 -9.30394e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 -3.89718e+01 1.90180e-04 DD step 217614999 load imb.: force 22.7% Step Time Lambda 217615000 4352300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99298e+03 1.20246e+04 2.79775e+01 4.81754e+01 -8.93964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40114e+04 -1.51510e+04 -1.23465e+05 3.01574e+04 -9.33076e+04 Temperature Pressure (bar) Constr. rmsd 2.95365e+02 5.25445e+01 1.93983e-04 DD step 217619999 load imb.: force 22.2% Step Time Lambda 217620000 4352400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96668e+03 1.19835e+04 1.75224e+01 6.59196e+01 -8.88777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38305e+04 -1.49180e+04 -1.22592e+05 3.04712e+04 -9.21213e+04 Temperature Pressure (bar) Constr. rmsd 2.98438e+02 -5.86537e+01 1.95150e-04 DD step 217624999 load imb.: force 18.1% Step Time Lambda 217625000 4352500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80616e+03 1.20329e+04 7.36441e+00 4.80934e+01 -8.98202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35290e+04 -1.50292e+04 -1.23484e+05 3.02265e+04 -9.32575e+04 Temperature Pressure (bar) Constr. rmsd 2.96041e+02 -6.03320e+01 1.86045e-04 DD step 217629999 load imb.: force 22.8% Step Time Lambda 217630000 4352600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02490e+03 1.17315e+04 1.11486e+01 7.18135e+01 -8.91761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41192e+04 -1.49868e+04 -1.23443e+05 3.06011e+04 -9.28417e+04 Temperature Pressure (bar) Constr. rmsd 2.99711e+02 2.53846e+01 1.90058e-04 DD step 217634999 load imb.: force 20.8% Step Time Lambda 217635000 4352700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15908e+03 1.19726e+04 2.08612e+01 5.07294e+01 -8.89505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39085e+04 -1.51411e+04 -1.22797e+05 3.02456e+04 -9.25511e+04 Temperature Pressure (bar) Constr. rmsd 2.96228e+02 -1.51129e+01 2.03601e-04 DD step 217639999 load imb.: force 21.4% Step Time Lambda 217640000 4352800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14709e+03 1.17024e+04 1.74778e+01 6.93054e+01 -8.92709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31462e+04 -1.48809e+04 -1.22362e+05 3.05036e+04 -9.18582e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 -4.15551e+01 1.93691e-04 DD step 217644999 load imb.: force 21.0% Step Time Lambda 217645000 4352900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02642e+03 1.19910e+04 2.38180e+01 6.11409e+01 -8.96336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43704e+04 -1.50910e+04 -1.23993e+05 3.11122e+04 -9.28804e+04 Temperature Pressure (bar) Constr. rmsd 3.04716e+02 1.86417e+01 2.05729e-04 DD step 217649999 load imb.: force 22.5% Step Time Lambda 217650000 4353000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08685e+03 1.20000e+04 1.51512e+01 4.78593e+01 -8.85884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38297e+04 -1.50287e+04 -1.22297e+05 3.11147e+04 -9.11822e+04 Temperature Pressure (bar) Constr. rmsd 3.04741e+02 -2.40597e+01 1.95216e-04 DD step 217654999 load imb.: force 23.9% Step Time Lambda 217655000 4353100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00809e+03 1.17832e+04 1.05642e+01 5.92391e+01 -8.87154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44283e+04 -1.49776e+04 -1.23260e+05 3.06826e+04 -9.25777e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 3.72800e+01 1.84687e-04 DD step 217659999 load imb.: force 23.4% Step Time Lambda 217660000 4353200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13197e+03 1.18353e+04 2.11486e+01 5.56796e+01 -8.89721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34571e+04 -1.49573e+04 -1.22342e+05 3.03572e+04 -9.19852e+04 Temperature Pressure (bar) Constr. rmsd 2.97322e+02 5.25441e+01 2.02510e-04 DD step 217664999 load imb.: force 22.8% Step Time Lambda 217665000 4353300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20044e+03 1.20850e+04 2.75966e+01 8.06349e+01 -8.90839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37208e+04 -1.51290e+04 -1.22540e+05 3.03443e+04 -9.21957e+04 Temperature Pressure (bar) Constr. rmsd 2.97195e+02 -6.48049e+01 1.94553e-04 DD step 217669999 load imb.: force 21.2% Step Time Lambda 217670000 4353400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00718e+03 1.18436e+04 1.98694e+01 6.90462e+01 -8.91174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41304e+04 -1.50008e+04 -1.23309e+05 3.06235e+04 -9.26854e+04 Temperature Pressure (bar) Constr. rmsd 2.99930e+02 4.40090e+01 1.89410e-04 DD step 217674999 load imb.: force 19.9% Step Time Lambda 217675000 4353500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16288e+03 1.19412e+04 1.64311e+01 6.42914e+01 -8.91014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38576e+04 -1.49815e+04 -1.22756e+05 3.08070e+04 -9.19488e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 2.44282e+01 2.00249e-04 DD step 217679999 load imb.: force 22.9% Step Time Lambda 217680000 4353600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94582e+03 1.18558e+04 1.66496e+01 7.27783e+01 -8.92061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40798e+04 -1.50372e+04 -1.23432e+05 3.09528e+04 -9.24793e+04 Temperature Pressure (bar) Constr. rmsd 3.03155e+02 5.77288e+00 1.93240e-04 DD step 217684999 load imb.: force 21.6% Step Time Lambda 217685000 4353700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89431e+03 1.18344e+04 1.11735e+01 6.92090e+01 -8.90751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43439e+04 -1.50355e+04 -1.23645e+05 3.07586e+04 -9.28868e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 -9.26382e+00 1.90599e-04 DD step 217689999 load imb.: force 22.3% Step Time Lambda 217690000 4353800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98214e+03 1.16936e+04 1.12437e+01 6.50312e+01 -8.91112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38095e+04 -1.49488e+04 -1.23118e+05 3.03379e+04 -9.27796e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 3.95503e+01 2.05399e-04 DD step 217694999 load imb.: force 24.3% Step Time Lambda 217695000 4353900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97462e+03 1.19730e+04 1.06622e+01 5.31824e+01 -8.92593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35503e+04 -1.51298e+04 -1.22928e+05 3.05382e+04 -9.23898e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 -1.01403e+01 1.95007e-04 DD step 217699999 load imb.: force 20.2% Step Time Lambda 217700000 4354000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02960e+03 1.17389e+04 3.07346e+01 5.11959e+01 -8.89997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33492e+04 -1.50001e+04 -1.22498e+05 3.09058e+04 -9.15927e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 4.97086e+01 1.89833e-04 DD step 217704999 load imb.: force 22.9% Step Time Lambda 217705000 4354100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95695e+03 1.18835e+04 1.38357e+01 6.18969e+01 -8.88246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37365e+04 -1.49734e+04 -1.22618e+05 3.15186e+04 -9.10998e+04 Temperature Pressure (bar) Constr. rmsd 3.08696e+02 -7.97601e+01 2.10376e-04 DD step 217709999 load imb.: force 20.2% Step Time Lambda 217710000 4354200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16693e+03 1.18158e+04 1.80718e+01 7.25719e+01 -8.94396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36252e+04 -1.50065e+04 -1.22998e+05 3.11040e+04 -9.18937e+04 Temperature Pressure (bar) Constr. rmsd 3.04636e+02 -1.01025e+02 2.00326e-04 DD step 217714999 load imb.: force 22.0% Step Time Lambda 217715000 4354300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20966e+03 1.19923e+04 2.00100e+01 7.40185e+01 -8.91705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48692e+04 -1.52006e+04 -1.23944e+05 3.08936e+04 -9.30508e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 -5.79946e+00 1.99583e-04 Writing checkpoint, step 217719130 at Wed Apr 8 17:07:38 2015 DD step 217719999 load imb.: force 24.5% Step Time Lambda 217720000 4354400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93758e+03 1.18196e+04 1.02197e+01 5.99810e+01 -8.88122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43801e+04 -1.50059e+04 -1.23371e+05 3.08525e+04 -9.25182e+04 Temperature Pressure (bar) Constr. rmsd 3.02173e+02 5.49754e+01 2.05444e-04 DD step 217724999 load imb.: force 19.8% Step Time Lambda 217725000 4354500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12790e+03 1.18323e+04 9.33881e+00 6.42584e+01 -8.94695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40849e+04 -1.50927e+04 -1.23613e+05 3.06461e+04 -9.29673e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 -6.60434e+01 1.91825e-04 DD step 217729999 load imb.: force 20.7% Step Time Lambda 217730000 4354600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20863e+03 1.17998e+04 2.88372e+01 5.71727e+01 -8.93672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36411e+04 -1.50773e+04 -1.22991e+05 3.06763e+04 -9.23149e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 4.15620e+01 1.95567e-04 DD step 217734999 load imb.: force 24.6% Step Time Lambda 217735000 4354700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95978e+03 1.18872e+04 1.65302e+01 5.63483e+01 -8.89996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38571e+04 -1.50305e+04 -1.22967e+05 3.05221e+04 -9.24453e+04 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 -8.21359e+00 2.02592e-04 DD step 217739999 load imb.: force 22.3% Step Time Lambda 217740000 4354800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82493e+03 1.16787e+04 1.86441e+01 3.96377e+01 -8.90713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31061e+04 -1.48516e+04 -1.22467e+05 3.06233e+04 -9.18438e+04 Temperature Pressure (bar) Constr. rmsd 2.99928e+02 -1.26761e+02 1.99367e-04 DD step 217744999 load imb.: force 23.0% Step Time Lambda 217745000 4354900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32458e+03 1.21300e+04 2.96089e+01 5.41845e+01 -8.90088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43219e+04 -1.51529e+04 -1.22945e+05 3.06380e+04 -9.23072e+04 Temperature Pressure (bar) Constr. rmsd 3.00071e+02 -4.99841e+01 1.92970e-04 DD step 217749999 load imb.: force 20.8% Step Time Lambda 217750000 4355000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11329e+03 1.16806e+04 1.17017e+01 5.46660e+01 -8.98371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32122e+04 -1.47786e+04 -1.22968e+05 3.07618e+04 -9.22058e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 -3.28122e+01 1.88281e-04 DD step 217754999 load imb.: force 22.5% Step Time Lambda 217755000 4355100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19219e+03 1.19459e+04 2.03401e+01 5.28497e+01 -8.95759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45244e+04 -1.50945e+04 -1.23984e+05 3.04799e+04 -9.35036e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 3.60121e+01 1.86013e-04 DD step 217759999 load imb.: force 20.8% Step Time Lambda 217760000 4355200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21919e+03 1.19007e+04 1.39476e+01 5.40714e+01 -8.97357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38281e+04 -1.51095e+04 -1.23485e+05 3.05378e+04 -9.29476e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 -2.46508e+00 1.93839e-04 DD step 217764999 load imb.: force 22.1% Step Time Lambda 217765000 4355300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21050e+03 1.18098e+04 1.16294e+01 5.34345e+01 -8.95579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41016e+04 -1.52252e+04 -1.23799e+05 3.05151e+04 -9.32842e+04 Temperature Pressure (bar) Constr. rmsd 2.98868e+02 5.27157e+01 1.95692e-04 DD step 217769999 load imb.: force 23.8% Step Time Lambda 217770000 4355400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14360e+03 1.20876e+04 1.86266e+01 5.18416e+01 -8.90650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45154e+04 -1.51618e+04 -1.23441e+05 3.09351e+04 -9.25055e+04 Temperature Pressure (bar) Constr. rmsd 3.02981e+02 1.16338e+00 1.98416e-04 DD step 217774999 load imb.: force 23.8% Step Time Lambda 217775000 4355500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19883e+03 1.19719e+04 2.32058e+01 5.07808e+01 -8.95329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41491e+04 -1.50660e+04 -1.23503e+05 3.04278e+04 -9.30755e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 6.09865e+01 2.04291e-04 DD step 217779999 load imb.: force 21.7% Step Time Lambda 217780000 4355600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16755e+03 1.16657e+04 1.64039e+01 5.04726e+01 -8.95060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39149e+04 -1.50250e+04 -1.23546e+05 3.06897e+04 -9.28562e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 5.06412e+01 1.87405e-04 DD step 217784999 load imb.: force 24.0% Step Time Lambda 217785000 4355700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11393e+03 1.18709e+04 1.46194e+01 4.61264e+01 -8.87412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41782e+04 -1.49447e+04 -1.22819e+05 3.09639e+04 -9.18547e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 1.98601e+02 1.89548e-04 DD step 217789999 load imb.: force 22.1% Step Time Lambda 217790000 4355800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07183e+03 1.18795e+04 2.47593e+01 4.88887e+01 -8.96923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34565e+04 -1.50786e+04 -1.23202e+05 3.03079e+04 -9.28945e+04 Temperature Pressure (bar) Constr. rmsd 2.96839e+02 4.27998e+00 1.93174e-04 DD step 217794999 load imb.: force 25.1% Step Time Lambda 217795000 4355900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12236e+03 1.18868e+04 1.35683e+01 6.42733e+01 -8.99415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38766e+04 -1.51386e+04 -1.23870e+05 3.07748e+04 -9.30949e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 2.57144e+01 2.03074e-04 DD step 217799999 load imb.: force 22.0% Step Time Lambda 217800000 4356000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02798e+03 1.18120e+04 2.03062e+01 9.19769e+01 -8.94786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38527e+04 -1.50142e+04 -1.23393e+05 3.08255e+04 -9.25677e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 1.63595e+01 1.90294e-04 DD step 217804999 load imb.: force 20.8% Step Time Lambda 217805000 4356100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22697e+03 1.18682e+04 6.30837e+00 6.51091e+01 -8.92868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40623e+04 -1.50795e+04 -1.23262e+05 3.08505e+04 -9.24115e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -1.92701e+00 2.04142e-04 DD step 217809999 load imb.: force 23.1% Step Time Lambda 217810000 4356200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14915e+03 1.17704e+04 2.67728e+01 7.62457e+01 -8.91424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33864e+04 -1.51789e+04 -1.22685e+05 3.07389e+04 -9.19463e+04 Temperature Pressure (bar) Constr. rmsd 3.01060e+02 3.46376e+01 1.95134e-04 DD step 217814999 load imb.: force 19.7% Step Time Lambda 217815000 4356300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92840e+03 1.19221e+04 2.50964e+01 6.10838e+01 -8.90276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38147e+04 -1.49092e+04 -1.22815e+05 3.05051e+04 -9.23098e+04 Temperature Pressure (bar) Constr. rmsd 2.98770e+02 -1.33460e+01 1.99995e-04 DD step 217819999 load imb.: force 23.9% Step Time Lambda 217820000 4356400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92603e+03 1.18458e+04 1.19701e+01 5.47713e+01 -8.89154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47090e+04 -1.49209e+04 -1.23707e+05 3.03567e+04 -9.33501e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 1.03186e+02 2.02377e-04 DD step 217824999 load imb.: force 23.7% Step Time Lambda 217825000 4356500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15404e+03 1.19471e+04 1.08359e+01 5.58716e+01 -8.93701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45086e+04 -1.50630e+04 -1.23774e+05 3.09100e+04 -9.28638e+04 Temperature Pressure (bar) Constr. rmsd 3.02736e+02 3.15968e+01 1.99048e-04 DD step 217829999 load imb.: force 21.8% Step Time Lambda 217830000 4356600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27515e+03 1.18852e+04 1.28616e+01 5.56472e+01 -8.94270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44144e+04 -1.50573e+04 -1.23670e+05 3.09789e+04 -9.26910e+04 Temperature Pressure (bar) Constr. rmsd 3.03410e+02 5.24405e+01 2.00050e-04 DD step 217834999 load imb.: force 21.4% Step Time Lambda 217835000 4356700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09989e+03 1.19253e+04 2.33793e+01 5.81797e+01 -8.97694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42415e+04 -1.50466e+04 -1.23951e+05 3.02353e+04 -9.37155e+04 Temperature Pressure (bar) Constr. rmsd 2.96128e+02 -8.00230e+00 2.00394e-04 DD step 217839999 load imb.: force 23.2% Step Time Lambda 217840000 4356800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12749e+03 1.20806e+04 1.98312e+01 5.78715e+01 -8.92714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41239e+04 -1.51902e+04 -1.23300e+05 3.09709e+04 -9.23287e+04 Temperature Pressure (bar) Constr. rmsd 3.03333e+02 -1.97330e+01 1.92750e-04 DD step 217844999 load imb.: force 21.0% Step Time Lambda 217845000 4356900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16419e+03 1.17372e+04 1.27226e+01 5.62445e+01 -8.89663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49205e+04 -1.50843e+04 -1.24001e+05 3.08597e+04 -9.31411e+04 Temperature Pressure (bar) Constr. rmsd 3.02243e+02 7.69613e+01 2.08556e-04 DD step 217849999 load imb.: force 20.2% Step Time Lambda 217850000 4357000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13381e+03 1.19121e+04 2.28054e+01 6.20505e+01 -8.97557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35565e+04 -1.49475e+04 -1.23129e+05 3.02695e+04 -9.28594e+04 Temperature Pressure (bar) Constr. rmsd 2.96463e+02 -1.58789e+01 1.97616e-04 DD step 217854999 load imb.: force 23.2% Step Time Lambda 217855000 4357100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06802e+03 1.17237e+04 1.85402e+01 6.83361e+01 -8.93649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38120e+04 -1.48730e+04 -1.23171e+05 3.02189e+04 -9.29525e+04 Temperature Pressure (bar) Constr. rmsd 2.95967e+02 1.30484e+00 1.94498e-04 DD step 217859999 load imb.: force 22.0% Step Time Lambda 217860000 4357200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85407e+03 1.18513e+04 2.98540e+01 4.99960e+01 -8.94572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36887e+04 -1.49205e+04 -1.23281e+05 3.10452e+04 -9.22361e+04 Temperature Pressure (bar) Constr. rmsd 3.04060e+02 -8.81565e+01 2.02968e-04 DD step 217864999 load imb.: force 23.5% Step Time Lambda 217865000 4357300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19867e+03 1.18190e+04 1.64510e+01 5.11377e+01 -8.92309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37255e+04 -1.50584e+04 -1.22930e+05 3.08769e+04 -9.20528e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 -1.46964e+02 1.93393e-04 DD step 217869999 load imb.: force 22.5% Step Time Lambda 217870000 4357400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88925e+03 1.17949e+04 7.20160e+00 4.44857e+01 -8.89109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38418e+04 -1.50169e+04 -1.23034e+05 3.08169e+04 -9.22169e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -2.66984e+01 1.97475e-04 DD step 217874999 load imb.: force 21.4% Step Time Lambda 217875000 4357500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01004e+03 1.18353e+04 1.59204e+01 5.39609e+01 -8.91339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41326e+04 -1.50529e+04 -1.23404e+05 3.06510e+04 -9.27532e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 -4.39295e+01 1.89504e-04 DD step 217879999 load imb.: force 20.6% Step Time Lambda 217880000 4357600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92985e+03 1.16875e+04 2.16470e+01 7.92589e+01 -8.92205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32694e+04 -1.49628e+04 -1.22735e+05 3.05950e+04 -9.21395e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -2.12661e+01 1.86298e-04 DD step 217884999 load imb.: force 20.7% Step Time Lambda 217885000 4357700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87086e+03 1.19067e+04 1.48934e+01 6.03636e+01 -8.91202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37532e+04 -1.48959e+04 -1.22917e+05 3.07179e+04 -9.21986e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 1.93379e+01 1.92505e-04 DD step 217889999 load imb.: force 20.3% Step Time Lambda 217890000 4357800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00448e+03 1.19883e+04 2.36043e+01 6.32041e+01 -8.90993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42690e+04 -1.50208e+04 -1.23309e+05 3.07763e+04 -9.25331e+04 Temperature Pressure (bar) Constr. rmsd 3.01426e+02 6.95992e+01 2.00506e-04 DD step 217894999 load imb.: force 28.9% Step Time Lambda 217895000 4357900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20826e+03 1.19722e+04 1.32077e+01 5.76894e+01 -8.90728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44326e+04 -1.51120e+04 -1.23366e+05 3.07921e+04 -9.25740e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 6.73697e+01 1.90098e-04 DD step 217899999 load imb.: force 22.0% Step Time Lambda 217900000 4358000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92601e+03 1.18370e+04 1.99517e+01 5.80978e+01 -8.89878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39796e+04 -1.50201e+04 -1.23146e+05 3.08415e+04 -9.23050e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 3.27149e+01 1.87130e-04 DD step 217904999 load imb.: force 21.0% Step Time Lambda 217905000 4358100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11999e+03 1.19030e+04 1.49600e+01 5.92179e+01 -8.96289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39022e+04 -1.50243e+04 -1.23458e+05 3.08234e+04 -9.26347e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 -1.95462e+01 1.96127e-04 DD step 217909999 load imb.: force 23.8% Step Time Lambda 217910000 4358200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17496e+03 1.19471e+04 2.25601e+01 5.29985e+01 -8.88329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44079e+04 -1.52340e+04 -1.23277e+05 3.05232e+04 -9.27540e+04 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 6.57294e+01 2.01481e-04 DD step 217914999 load imb.: force 22.4% Step Time Lambda 217915000 4358300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39809e+03 1.18861e+04 1.29874e+01 8.19944e+01 -8.96862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35837e+04 -1.51499e+04 -1.23041e+05 3.09772e+04 -9.20635e+04 Temperature Pressure (bar) Constr. rmsd 3.03394e+02 -5.93134e+01 2.10808e-04 DD step 217919999 load imb.: force 20.5% Step Time Lambda 217920000 4358400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88236e+03 1.17061e+04 1.61231e+01 5.78291e+01 -8.94171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35560e+04 -1.48651e+04 -1.23176e+05 3.11261e+04 -9.20498e+04 Temperature Pressure (bar) Constr. rmsd 3.04853e+02 -3.20235e+01 1.99279e-04 DD step 217924999 load imb.: force 20.3% Step Time Lambda 217925000 4358500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89539e+03 1.20201e+04 1.62156e+01 7.69601e+01 -8.93696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39695e+04 -1.49026e+04 -1.23233e+05 3.08384e+04 -9.23946e+04 Temperature Pressure (bar) Constr. rmsd 3.02035e+02 -6.73270e+01 2.09967e-04 DD step 217929999 load imb.: force 20.0% Step Time Lambda 217930000 4358600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99802e+03 1.18249e+04 6.60810e+00 4.68931e+01 -8.95079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40956e+04 -1.49845e+04 -1.23712e+05 3.03178e+04 -9.33939e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 -1.64748e+01 1.94954e-04 DD step 217934999 load imb.: force 22.7% Step Time Lambda 217935000 4358700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29443e+03 1.21075e+04 2.61041e+01 6.17565e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40731e+04 -1.51606e+04 -1.22999e+05 3.08066e+04 -9.21927e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 1.34128e+01 2.01189e-04 DD step 217939999 load imb.: force 22.0% Step Time Lambda 217940000 4358800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94862e+03 1.20762e+04 1.79373e+01 3.47665e+01 -8.99110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38666e+04 -1.50940e+04 -1.23794e+05 3.04882e+04 -9.33059e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 -9.33051e+01 1.93421e-04 DD step 217944999 load imb.: force 21.0% Step Time Lambda 217945000 4358900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90083e+03 1.20341e+04 1.20708e+01 5.11921e+01 -8.91114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43629e+04 -1.51420e+04 -1.23618e+05 3.05833e+04 -9.30349e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 2.77127e+01 1.91947e-04 DD step 217949999 load imb.: force 24.5% Step Time Lambda 217950000 4359000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05823e+03 1.17946e+04 2.34750e+01 6.44179e+01 -8.92019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34987e+04 -1.50143e+04 -1.22774e+05 3.05814e+04 -9.21927e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 8.35259e+00 1.97248e-04 DD step 217954999 load imb.: force 23.4% Step Time Lambda 217955000 4359100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08122e+03 1.20687e+04 2.57550e+01 7.13255e+01 -8.95796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45821e+04 -1.52037e+04 -1.24118e+05 3.03802e+04 -9.37383e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 5.10611e+01 1.86231e-04 DD step 217959999 load imb.: force 21.0% Step Time Lambda 217960000 4359200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06476e+03 1.18467e+04 1.52377e+01 4.40551e+01 -8.96942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37298e+04 -1.50372e+04 -1.23490e+05 3.03145e+04 -9.31759e+04 Temperature Pressure (bar) Constr. rmsd 2.96903e+02 -1.23782e+01 1.86648e-04 DD step 217964999 load imb.: force 22.0% Step Time Lambda 217965000 4359300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28176e+03 1.20411e+04 1.13854e+01 5.65147e+01 -8.94961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39163e+04 -1.50686e+04 -1.23090e+05 3.08125e+04 -9.22778e+04 Temperature Pressure (bar) Constr. rmsd 3.01781e+02 4.69781e+01 1.95017e-04 DD step 217969999 load imb.: force 21.6% Step Time Lambda 217970000 4359400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04914e+03 1.19108e+04 1.36752e+01 5.67099e+01 -8.91738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43180e+04 -1.50553e+04 -1.23517e+05 3.04242e+04 -9.30926e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 1.20316e+02 1.93453e-04 DD step 217974999 load imb.: force 26.3% Step Time Lambda 217975000 4359500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87098e+03 1.18404e+04 1.65596e+01 7.75843e+01 -8.90783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41078e+04 -1.49203e+04 -1.23301e+05 3.06436e+04 -9.26573e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 -2.67769e+00 2.01228e-04 DD step 217979999 load imb.: force 19.5% Step Time Lambda 217980000 4359600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03978e+03 1.18484e+04 1.13392e+01 6.39211e+01 -8.90778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40990e+04 -1.50646e+04 -1.23278e+05 3.07492e+04 -9.25288e+04 Temperature Pressure (bar) Constr. rmsd 3.01161e+02 6.98750e-01 1.98041e-04 DD step 217984999 load imb.: force 22.2% Step Time Lambda 217985000 4359700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90409e+03 1.17058e+04 1.30523e+01 4.56085e+01 -8.88475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42652e+04 -1.49433e+04 -1.23387e+05 3.07014e+04 -9.26860e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 3.53528e+01 1.98009e-04 DD step 217989999 load imb.: force 21.1% Step Time Lambda 217990000 4359800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08688e+03 1.19339e+04 1.74387e+01 5.35138e+01 -8.95839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45380e+04 -1.49294e+04 -1.23960e+05 3.07570e+04 -9.32026e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 -1.84378e+01 2.01941e-04 DD step 217994999 load imb.: force 21.5% Step Time Lambda 217995000 4359900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02152e+03 1.20490e+04 1.32236e+01 6.96256e+01 -8.95155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40891e+04 -1.50245e+04 -1.23476e+05 3.07112e+04 -9.27645e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 1.23810e+01 1.96003e-04 DD step 217999999 load imb.: force 22.0% Step Time Lambda 218000000 4360000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75623e+03 1.20811e+04 1.54795e+01 7.73284e+01 -8.86694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46121e+04 -1.50198e+04 -1.23371e+05 3.06244e+04 -9.27468e+04 Temperature Pressure (bar) Constr. rmsd 2.99939e+02 1.03213e+02 1.93383e-04 DD step 218004999 load imb.: force 21.4% Step Time Lambda 218005000 4360100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14007e+03 1.19946e+04 2.58463e+01 5.69908e+01 -8.94145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42212e+04 -1.49498e+04 -1.23368e+05 3.06322e+04 -9.27359e+04 Temperature Pressure (bar) Constr. rmsd 3.00015e+02 3.94188e-01 2.02694e-04 DD step 218009999 load imb.: force 23.2% Step Time Lambda 218010000 4360200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89058e+03 1.17389e+04 1.29932e+01 7.06956e+01 -8.91722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41356e+04 -1.49731e+04 -1.23568e+05 3.05255e+04 -9.30423e+04 Temperature Pressure (bar) Constr. rmsd 2.98970e+02 -4.33348e+01 1.88072e-04 DD step 218014999 load imb.: force 20.7% Step Time Lambda 218015000 4360300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13570e+03 1.17527e+04 7.38747e+00 5.19435e+01 -8.90035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34415e+04 -1.49633e+04 -1.22461e+05 3.06652e+04 -9.17954e+04 Temperature Pressure (bar) Constr. rmsd 3.00338e+02 -9.47219e+01 1.88251e-04 DD step 218019999 load imb.: force 21.6% Step Time Lambda 218020000 4360400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97097e+03 1.18068e+04 2.00467e+01 4.94440e+01 -8.94875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39551e+04 -1.49083e+04 -1.23504e+05 3.04670e+04 -9.30367e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 -6.95853e+01 2.11152e-04 DD step 218024999 load imb.: force 20.4% Step Time Lambda 218025000 4360500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19607e+03 1.19376e+04 2.60640e+01 7.81738e+01 -8.95027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39032e+04 -1.50895e+04 -1.23258e+05 3.08760e+04 -9.23815e+04 Temperature Pressure (bar) Constr. rmsd 3.02403e+02 -1.27802e+01 2.01758e-04 DD step 218029999 load imb.: force 21.1% Step Time Lambda 218030000 4360600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05194e+03 1.18704e+04 2.17086e+01 5.60349e+01 -8.97914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40292e+04 -1.49474e+04 -1.23768e+05 3.04563e+04 -9.33116e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 -1.40051e+01 1.89944e-04 DD step 218034999 load imb.: force 22.8% Step Time Lambda 218035000 4360700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00654e+03 1.16854e+04 1.36334e+01 6.86634e+01 -8.93997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32740e+04 -1.49643e+04 -1.22864e+05 3.05696e+04 -9.22942e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 -4.18785e+01 1.94261e-04 DD step 218039999 load imb.: force 23.4% Step Time Lambda 218040000 4360800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03643e+03 1.17317e+04 1.67475e+01 5.08046e+01 -8.95395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39989e+04 -1.49122e+04 -1.23615e+05 3.02423e+04 -9.33726e+04 Temperature Pressure (bar) Constr. rmsd 2.96196e+02 -9.01984e+01 1.91186e-04 DD step 218044999 load imb.: force 19.1% Step Time Lambda 218045000 4360900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02073e+03 1.17694e+04 1.69497e+01 7.97136e+01 -8.90761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36199e+04 -1.51126e+04 -1.22922e+05 3.02842e+04 -9.26376e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 1.30693e+01 1.90185e-04 DD step 218049999 load imb.: force 21.0% Step Time Lambda 218050000 4361000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09428e+03 1.17329e+04 2.41718e+01 6.41523e+01 -8.88015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43519e+04 -1.49573e+04 -1.23195e+05 3.02059e+04 -9.29893e+04 Temperature Pressure (bar) Constr. rmsd 2.95840e+02 4.56309e+01 1.99903e-04 DD step 218054999 load imb.: force 20.4% Step Time Lambda 218055000 4361100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18017e+03 1.17561e+04 1.37989e+01 5.46454e+01 -8.94843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38968e+04 -1.50409e+04 -1.23417e+05 3.08179e+04 -9.25994e+04 Temperature Pressure (bar) Constr. rmsd 3.01834e+02 -2.62981e+01 1.96887e-04 DD step 218059999 load imb.: force 22.4% Step Time Lambda 218060000 4361200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89160e+03 1.19188e+04 2.64177e+01 6.43836e+01 -8.88641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43600e+04 -1.50489e+04 -1.23372e+05 3.09496e+04 -9.24222e+04 Temperature Pressure (bar) Constr. rmsd 3.03124e+02 1.02201e+00 1.99492e-04 DD step 218064999 load imb.: force 20.0% Step Time Lambda 218065000 4361300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17064e+03 1.18308e+04 2.24827e+01 5.27882e+01 -8.93291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36119e+04 -1.49507e+04 -1.22815e+05 3.03141e+04 -9.25008e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 -4.81072e+01 2.02085e-04 DD step 218069999 load imb.: force 21.7% Step Time Lambda 218070000 4361400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20682e+03 1.18875e+04 3.62241e+01 5.98879e+01 -8.96652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40738e+04 -1.50982e+04 -1.23647e+05 3.04189e+04 -9.32279e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 -5.03116e+01 1.88138e-04 DD step 218074999 load imb.: force 21.2% Step Time Lambda 218075000 4361500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17052e+03 1.17049e+04 2.77909e+01 4.21960e+01 -8.96945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38702e+04 -1.50309e+04 -1.23650e+05 3.08532e+04 -9.27970e+04 Temperature Pressure (bar) Constr. rmsd 3.02180e+02 -1.74485e+01 2.09577e-04 DD step 218079999 load imb.: force 22.6% Step Time Lambda 218080000 4361600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92485e+03 1.20757e+04 1.50230e+01 6.11264e+01 -8.93064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42455e+04 -1.50956e+04 -1.23571e+05 3.07131e+04 -9.28577e+04 Temperature Pressure (bar) Constr. rmsd 3.00807e+02 -4.45042e+00 1.91802e-04 DD step 218084999 load imb.: force 21.9% Step Time Lambda 218085000 4361700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89155e+03 1.16138e+04 1.73376e+01 5.94453e+01 -8.99707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37809e+04 -1.48277e+04 -1.23997e+05 3.06567e+04 -9.33404e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 5.68895e+01 1.94044e-04 DD step 218089999 load imb.: force 22.8% Step Time Lambda 218090000 4361800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05202e+03 1.18248e+04 1.19566e+01 6.62860e+01 -8.91600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36916e+04 -1.50574e+04 -1.22954e+05 3.08458e+04 -9.21082e+04 Temperature Pressure (bar) Constr. rmsd 3.02107e+02 -2.67696e-01 1.91662e-04 DD step 218094999 load imb.: force 22.2% Step Time Lambda 218095000 4361900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04487e+03 1.18830e+04 1.75378e+01 4.28259e+01 -8.98339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32101e+04 -1.48928e+04 -1.22949e+05 3.03693e+04 -9.25793e+04 Temperature Pressure (bar) Constr. rmsd 2.97440e+02 -4.24213e+01 1.88426e-04 DD step 218099999 load imb.: force 21.5% Step Time Lambda 218100000 4362000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00198e+03 1.17996e+04 1.05799e+01 4.96264e+01 -8.99484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38766e+04 -1.49458e+04 -1.23909e+05 3.05769e+04 -9.33323e+04 Temperature Pressure (bar) Constr. rmsd 2.99473e+02 -6.88561e+01 2.05895e-04 DD step 218104999 load imb.: force 22.3% Step Time Lambda 218105000 4362100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89563e+03 1.18232e+04 1.15482e+01 6.77555e+01 -8.91315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39578e+04 -1.49593e+04 -1.23250e+05 3.04072e+04 -9.28433e+04 Temperature Pressure (bar) Constr. rmsd 2.97811e+02 2.00475e+01 1.92438e-04 DD step 218109999 load imb.: force 23.5% Step Time Lambda 218110000 4362200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06973e+03 1.19162e+04 7.74303e+00 5.67159e+01 -8.97985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39882e+04 -1.51194e+04 -1.23856e+05 3.06885e+04 -9.31672e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 1.20003e+01 1.90235e-04 DD step 218114999 load imb.: force 19.8% Step Time Lambda 218115000 4362300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20348e+03 1.19209e+04 1.47718e+01 8.11785e+01 -8.95818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40898e+04 -1.49890e+04 -1.23440e+05 3.08967e+04 -9.25435e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 4.95182e+01 1.98877e-04 DD step 218119999 load imb.: force 24.4% Step Time Lambda 218120000 4362400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11680e+03 1.18608e+04 2.98012e+01 4.97786e+01 -8.96114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40170e+04 -1.49547e+04 -1.23526e+05 3.09467e+04 -9.25792e+04 Temperature Pressure (bar) Constr. rmsd 3.03096e+02 -1.73240e+01 1.95550e-04 DD step 218124999 load imb.: force 24.3% Step Time Lambda 218125000 4362500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92031e+03 1.18279e+04 2.49332e+01 4.81157e+01 -8.88864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39127e+04 -1.49841e+04 -1.22962e+05 3.02733e+04 -9.26886e+04 Temperature Pressure (bar) Constr. rmsd 2.96500e+02 5.00554e+01 1.89485e-04 DD step 218129999 load imb.: force 21.0% Step Time Lambda 218130000 4362600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09249e+03 1.18710e+04 1.59516e+01 4.56438e+01 -8.94471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41709e+04 -1.49416e+04 -1.23535e+05 3.11110e+04 -9.24236e+04 Temperature Pressure (bar) Constr. rmsd 3.04704e+02 9.57724e+01 2.11947e-04 DD step 218134999 load imb.: force 23.3% Step Time Lambda 218135000 4362700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00277e+03 1.17420e+04 3.24371e+01 4.70811e+01 -8.95092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34081e+04 -1.50014e+04 -1.23094e+05 3.03504e+04 -9.27440e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 -5.13213e+01 1.95246e-04 DD step 218139999 load imb.: force 23.2% Step Time Lambda 218140000 4362800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05761e+03 1.20881e+04 1.61800e+01 3.85304e+01 -8.91838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42468e+04 -1.51150e+04 -1.23345e+05 3.12677e+04 -9.20775e+04 Temperature Pressure (bar) Constr. rmsd 3.06239e+02 1.47563e+01 1.97785e-04 DD step 218144999 load imb.: force 21.6% Step Time Lambda 218145000 4362900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03828e+03 1.19758e+04 2.32810e+01 5.19439e+01 -8.90184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43177e+04 -1.50444e+04 -1.23291e+05 3.06096e+04 -9.26816e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 1.24749e+02 1.99110e-04 DD step 218149999 load imb.: force 24.0% Step Time Lambda 218150000 4363000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04258e+03 1.17765e+04 1.76657e+01 7.76619e+01 -8.90724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37660e+04 -1.49678e+04 -1.22892e+05 3.08878e+04 -9.20040e+04 Temperature Pressure (bar) Constr. rmsd 3.02519e+02 -2.58808e+01 2.04747e-04 DD step 218154999 load imb.: force 22.7% Step Time Lambda 218155000 4363100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02356e+03 1.20291e+04 1.63280e+01 5.76648e+01 -8.98896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35539e+04 -1.50626e+04 -1.23379e+05 3.04617e+04 -9.29178e+04 Temperature Pressure (bar) Constr. rmsd 2.98345e+02 -4.17350e+01 1.95628e-04 DD step 218159999 load imb.: force 20.0% Step Time Lambda 218160000 4363200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31080e+03 1.19572e+04 1.65005e+01 4.33051e+01 -8.93535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41895e+04 -1.52619e+04 -1.23477e+05 3.13654e+04 -9.21116e+04 Temperature Pressure (bar) Constr. rmsd 3.07197e+02 2.00824e+01 2.07181e-04 DD step 218164999 load imb.: force 21.7% Step Time Lambda 218165000 4363300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85795e+03 1.19530e+04 3.06644e+01 7.61799e+01 -8.91754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42508e+04 -1.49786e+04 -1.23487e+05 3.13497e+04 -9.21373e+04 Temperature Pressure (bar) Constr. rmsd 3.07043e+02 -2.65375e+01 2.01722e-04 DD step 218169999 load imb.: force 22.3% Step Time Lambda 218170000 4363400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11231e+03 1.16644e+04 1.68304e+01 7.91895e+01 -8.91936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40211e+04 -1.49450e+04 -1.23287e+05 3.08889e+04 -9.23981e+04 Temperature Pressure (bar) Constr. rmsd 3.02529e+02 -4.63513e+01 1.98961e-04 DD step 218174999 load imb.: force 22.1% Step Time Lambda 218175000 4363500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13170e+03 1.18042e+04 2.95916e+01 4.92684e+01 -8.92842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34290e+04 -1.49912e+04 -1.22690e+05 3.09155e+04 -9.17742e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 -2.04364e+01 1.93495e-04 Writing checkpoint, step 218176650 at Wed Apr 8 17:22:38 2015 DD step 218179999 load imb.: force 26.5% Step Time Lambda 218180000 4363600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11944e+03 1.18130e+04 8.32179e+00 5.44106e+01 -8.89931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41379e+04 -1.50962e+04 -1.23232e+05 3.07783e+04 -9.24537e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 6.13509e+01 2.06147e-04 DD step 218184999 load imb.: force 23.9% Step Time Lambda 218185000 4363700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14406e+03 1.16608e+04 1.81204e+01 5.96181e+01 -8.91079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40211e+04 -1.49917e+04 -1.23238e+05 3.04505e+04 -9.27875e+04 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 -5.68402e+01 1.85225e-04 DD step 218189999 load imb.: force 20.5% Step Time Lambda 218190000 4363800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20554e+03 1.18478e+04 1.15482e+01 5.11924e+01 -8.92707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37721e+04 -1.49338e+04 -1.22860e+05 3.07216e+04 -9.21389e+04 Temperature Pressure (bar) Constr. rmsd 3.00891e+02 -1.73065e+00 1.97125e-04 DD step 218194999 load imb.: force 23.5% Step Time Lambda 218195000 4363900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07471e+03 1.18347e+04 2.15228e+01 8.29906e+01 -8.95066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36830e+04 -1.50513e+04 -1.23227e+05 3.02219e+04 -9.30050e+04 Temperature Pressure (bar) Constr. rmsd 2.95997e+02 -6.49695e+01 1.86342e-04 DD step 218199999 load imb.: force 24.1% Step Time Lambda 218200000 4364000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31524e+03 1.20899e+04 1.72361e+01 5.47259e+01 -8.91442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44195e+04 -1.52226e+04 -1.23309e+05 3.05636e+04 -9.27455e+04 Temperature Pressure (bar) Constr. rmsd 2.99343e+02 -1.47089e+02 2.02808e-04 DD step 218204999 load imb.: force 21.3% Step Time Lambda 218205000 4364100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16199e+03 1.18901e+04 1.27862e+01 4.62679e+01 -8.92159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34659e+04 -1.51197e+04 -1.22690e+05 3.03999e+04 -9.22905e+04 Temperature Pressure (bar) Constr. rmsd 2.97740e+02 7.09834e+01 1.89058e-04 DD step 218209999 load imb.: force 20.8% Step Time Lambda 218210000 4364200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04558e+03 1.17753e+04 9.48953e+00 6.48300e+01 -8.96407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37796e+04 -1.49761e+04 -1.23501e+05 3.07625e+04 -9.27387e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 8.83263e+00 1.97003e-04 DD step 218214999 load imb.: force 22.3% Step Time Lambda 218215000 4364300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10760e+03 1.19462e+04 2.60232e+01 6.93897e+01 -8.94660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39583e+04 -1.50479e+04 -1.23323e+05 3.08197e+04 -9.25033e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 2.15439e+01 1.95371e-04 DD step 218219999 load imb.: force 21.6% Step Time Lambda 218220000 4364400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02529e+03 1.20234e+04 1.51561e+01 5.88142e+01 -8.93133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39009e+04 -1.50745e+04 -1.23166e+05 3.10376e+04 -9.21286e+04 Temperature Pressure (bar) Constr. rmsd 3.03985e+02 -3.52295e+01 1.99196e-04 DD step 218224999 load imb.: force 24.5% Step Time Lambda 218225000 4364500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16329e+03 1.19337e+04 2.22480e+01 4.37589e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38817e+04 -1.50273e+04 -1.23001e+05 3.08960e+04 -9.21053e+04 Temperature Pressure (bar) Constr. rmsd 3.02599e+02 8.93150e+00 2.06248e-04 DD step 218229999 load imb.: force 22.6% Step Time Lambda 218230000 4364600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03712e+03 1.18259e+04 9.78478e+00 4.97779e+01 -8.95523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40696e+04 -1.50796e+04 -1.23779e+05 3.05605e+04 -9.32185e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 8.98904e+01 1.89839e-04 DD step 218234999 load imb.: force 22.5% Step Time Lambda 218235000 4364700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15048e+03 1.18615e+04 1.59187e+01 7.31671e+01 -8.94717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37100e+04 -1.50660e+04 -1.23147e+05 3.02193e+04 -9.29273e+04 Temperature Pressure (bar) Constr. rmsd 2.95971e+02 -6.30989e+01 1.94933e-04 DD step 218239999 load imb.: force 25.6% Step Time Lambda 218240000 4364800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00291e+03 1.18933e+04 2.37415e+01 4.40296e+01 -8.92523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42764e+04 -1.50309e+04 -1.23596e+05 3.06635e+04 -9.29321e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 -6.22833e+00 1.99693e-04 DD step 218244999 load imb.: force 19.9% Step Time Lambda 218245000 4364900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01757e+03 1.19859e+04 2.28932e+01 5.60079e+01 -8.94860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41667e+04 -1.51294e+04 -1.23700e+05 3.05316e+04 -9.31682e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 -1.21972e+02 2.05850e-04 DD step 218249999 load imb.: force 19.9% Step Time Lambda 218250000 4365000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04255e+03 1.19796e+04 9.66985e+00 4.97957e+01 -8.92981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43426e+04 -1.50797e+04 -1.23639e+05 3.06996e+04 -9.29391e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 1.53625e+02 2.03241e-04 DD step 218254999 load imb.: force 21.4% Step Time Lambda 218255000 4365100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86192e+03 1.19003e+04 2.02545e+01 5.40260e+01 -8.90513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36810e+04 -1.50022e+04 -1.22898e+05 3.13851e+04 -9.15128e+04 Temperature Pressure (bar) Constr. rmsd 3.07389e+02 -6.09258e+01 1.88040e-04 DD step 218259999 load imb.: force 24.7% Step Time Lambda 218260000 4365200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15312e+03 1.17450e+04 2.29849e+01 7.78321e+01 -8.95033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36632e+04 -1.50346e+04 -1.23202e+05 2.99257e+04 -9.32766e+04 Temperature Pressure (bar) Constr. rmsd 2.93095e+02 7.91139e+01 1.91964e-04 DD step 218264999 load imb.: force 20.9% Step Time Lambda 218265000 4365300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96564e+03 1.18231e+04 2.89934e+01 6.59585e+01 -8.95864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36617e+04 -1.49707e+04 -1.23335e+05 3.06193e+04 -9.27158e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 -7.91485e+01 1.91227e-04 DD step 218269999 load imb.: force 19.8% Step Time Lambda 218270000 4365400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94990e+03 1.18499e+04 1.84488e+01 7.33857e+01 -8.89263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37895e+04 -1.48201e+04 -1.22644e+05 3.03580e+04 -9.22862e+04 Temperature Pressure (bar) Constr. rmsd 2.97330e+02 -9.33743e+01 2.02604e-04 DD step 218274999 load imb.: force 19.6% Step Time Lambda 218275000 4365500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24421e+03 1.19270e+04 1.38760e+01 4.79771e+01 -8.90584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34175e+04 -1.50600e+04 -1.22303e+05 3.10280e+04 -9.12748e+04 Temperature Pressure (bar) Constr. rmsd 3.03891e+02 1.46393e+01 2.01107e-04 DD step 218279999 load imb.: force 22.4% Step Time Lambda 218280000 4365600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12133e+03 1.18607e+04 2.19272e+01 5.24009e+01 -8.91048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35828e+04 -1.48643e+04 -1.22496e+05 3.00258e+04 -9.24698e+04 Temperature Pressure (bar) Constr. rmsd 2.94076e+02 -6.15912e+01 1.96859e-04 DD step 218284999 load imb.: force 21.0% Step Time Lambda 218285000 4365700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04753e+03 1.17880e+04 1.49580e+01 4.46337e+01 -8.86573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38578e+04 -1.49482e+04 -1.22568e+05 3.06833e+04 -9.18848e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 6.19509e+01 1.93018e-04 DD step 218289999 load imb.: force 23.0% Step Time Lambda 218290000 4365800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01532e+03 1.17235e+04 1.73202e+01 5.61129e+01 -8.92557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28234e+04 -1.49702e+04 -1.22237e+05 3.07007e+04 -9.15364e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 -2.86728e+01 1.95734e-04 DD step 218294999 load imb.: force 23.5% Step Time Lambda 218295000 4365900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08338e+03 1.18936e+04 1.44844e+01 6.76143e+01 -8.99162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35128e+04 -1.49918e+04 -1.23362e+05 3.08822e+04 -9.24796e+04 Temperature Pressure (bar) Constr. rmsd 3.02464e+02 -6.64239e+01 2.05521e-04 DD step 218299999 load imb.: force 21.0% Step Time Lambda 218300000 4366000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11581e+03 1.19592e+04 2.27493e+01 6.14911e+01 -8.97994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34312e+04 -1.50428e+04 -1.23114e+05 3.06345e+04 -9.24796e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 -4.31035e+01 1.97351e-04 DD step 218304999 load imb.: force 19.7% Step Time Lambda 218305000 4366100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23940e+03 1.17801e+04 2.32619e+01 7.74911e+01 -8.98670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35255e+04 -1.51383e+04 -1.23411e+05 3.04516e+04 -9.29590e+04 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 -4.02175e+01 1.91906e-04 DD step 218309999 load imb.: force 21.6% Step Time Lambda 218310000 4366200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08045e+03 1.20578e+04 1.96221e+01 5.28857e+01 -8.96349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44195e+04 -1.50713e+04 -1.23915e+05 3.08072e+04 -9.31077e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 -3.40888e+01 2.07560e-04 DD step 218314999 load imb.: force 23.6% Step Time Lambda 218315000 4366300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94341e+03 1.19102e+04 1.93176e+01 7.23874e+01 -8.91877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37383e+04 -1.49842e+04 -1.22965e+05 3.12768e+04 -9.16881e+04 Temperature Pressure (bar) Constr. rmsd 3.06328e+02 -1.59384e+02 1.94009e-04 DD step 218319999 load imb.: force 23.0% Step Time Lambda 218320000 4366400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03920e+03 1.18783e+04 1.80290e+01 8.02763e+01 -8.93919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32980e+04 -1.50862e+04 -1.22760e+05 3.02095e+04 -9.25509e+04 Temperature Pressure (bar) Constr. rmsd 2.95875e+02 -3.59985e+01 1.93880e-04 DD step 218324999 load imb.: force 20.2% Step Time Lambda 218325000 4366500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22447e+03 1.16916e+04 1.78082e+01 4.94443e+01 -8.89215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35893e+04 -1.50966e+04 -1.22624e+05 3.06131e+04 -9.20109e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 2.34391e+01 2.00168e-04 DD step 218329999 load imb.: force 19.3% Step Time Lambda 218330000 4366600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20441e+03 1.18231e+04 2.23608e+01 8.47103e+01 -8.89721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40223e+04 -1.50546e+04 -1.22914e+05 3.06857e+04 -9.22288e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 6.15751e+01 1.99016e-04 DD step 218334999 load imb.: force 22.1% Step Time Lambda 218335000 4366700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09452e+03 1.18013e+04 2.13033e+01 7.38397e+01 -8.92840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43828e+04 -1.50364e+04 -1.23712e+05 3.01948e+04 -9.35173e+04 Temperature Pressure (bar) Constr. rmsd 2.95731e+02 3.87573e+01 1.87992e-04 DD step 218339999 load imb.: force 21.7% Step Time Lambda 218340000 4366800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89538e+03 1.18857e+04 1.96631e+01 5.91800e+01 -8.93457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37980e+04 -1.50192e+04 -1.23303e+05 3.06009e+04 -9.27021e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 -4.69906e+01 1.99531e-04 DD step 218344999 load imb.: force 23.7% Step Time Lambda 218345000 4366900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02158e+03 1.20158e+04 1.21650e+01 6.92400e+01 -8.97656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42030e+04 -1.50279e+04 -1.23878e+05 3.05740e+04 -9.33036e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 1.48199e+02 1.95507e-04 DD step 218349999 load imb.: force 24.2% Step Time Lambda 218350000 4367000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24230e+03 1.18382e+04 2.82375e+01 3.37511e+01 -8.87216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37446e+04 -1.50932e+04 -1.22417e+05 3.04494e+04 -9.19675e+04 Temperature Pressure (bar) Constr. rmsd 2.98225e+02 3.10738e+01 2.05880e-04 DD step 218354999 load imb.: force 23.5% Step Time Lambda 218355000 4367100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11911e+03 1.20444e+04 3.03208e+01 5.35250e+01 -8.94807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37713e+04 -1.50670e+04 -1.23072e+05 3.06221e+04 -9.24495e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 2.71361e+01 1.89850e-04 DD step 218359999 load imb.: force 19.3% Step Time Lambda 218360000 4367200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98738e+03 1.20043e+04 3.73858e+01 5.43452e+01 -8.92417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39352e+04 -1.49834e+04 -1.23077e+05 3.08999e+04 -9.21770e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 -7.88169e+00 2.02313e-04 DD step 218364999 load imb.: force 24.2% Step Time Lambda 218365000 4367300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08116e+03 1.16644e+04 3.00305e+01 6.29485e+01 -8.90765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34928e+04 -1.48865e+04 -1.22617e+05 3.12152e+04 -9.14021e+04 Temperature Pressure (bar) Constr. rmsd 3.05725e+02 -3.41321e+01 1.97508e-04 DD step 218369999 load imb.: force 20.6% Step Time Lambda 218370000 4367400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25501e+03 1.18123e+04 1.30440e+01 5.63132e+01 -8.93798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.51555e+04 -1.23194e+05 3.05723e+04 -9.26221e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 3.93301e+01 1.99889e-04 DD step 218374999 load imb.: force 20.7% Step Time Lambda 218375000 4367500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19755e+03 1.19403e+04 2.48172e+01 5.60081e+01 -8.96573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39919e+04 -1.49854e+04 -1.23416e+05 3.07621e+04 -9.26538e+04 Temperature Pressure (bar) Constr. rmsd 3.01287e+02 7.25387e+01 1.85960e-04 DD step 218379999 load imb.: force 21.1% Step Time Lambda 218380000 4367600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24282e+03 1.16964e+04 1.57937e+01 6.24931e+01 -8.98869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36575e+04 -1.50124e+04 -1.23539e+05 3.05331e+04 -9.30062e+04 Temperature Pressure (bar) Constr. rmsd 2.99045e+02 -3.32372e+00 1.95278e-04 DD step 218384999 load imb.: force 23.5% Step Time Lambda 218385000 4367700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07791e+03 1.19045e+04 1.76285e+01 6.42423e+01 -8.89927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42871e+04 -1.50469e+04 -1.23262e+05 3.08512e+04 -9.24111e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 -1.15526e+00 2.06809e-04 DD step 218389999 load imb.: force 19.9% Step Time Lambda 218390000 4367800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11377e+03 1.18994e+04 1.71367e+01 5.42915e+01 -8.99377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33029e+04 -1.49804e+04 -1.23136e+05 3.02541e+04 -9.28824e+04 Temperature Pressure (bar) Constr. rmsd 2.96312e+02 1.59593e+01 1.86690e-04 DD step 218394999 load imb.: force 22.5% Step Time Lambda 218395000 4367900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99604e+03 1.18616e+04 2.38043e+01 5.79432e+01 -8.94807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36042e+04 -1.49499e+04 -1.23095e+05 3.07695e+04 -9.23258e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 -6.49716e+00 2.04758e-04 DD step 218399999 load imb.: force 24.5% Step Time Lambda 218400000 4368000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04938e+03 1.20262e+04 2.08715e+01 5.50384e+01 -8.93351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46700e+04 -1.50795e+04 -1.23933e+05 3.05695e+04 -9.33636e+04 Temperature Pressure (bar) Constr. rmsd 2.99401e+02 -8.17689e+01 1.98355e-04 DD step 218404999 load imb.: force 19.9% Step Time Lambda 218405000 4368100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12109e+03 1.20834e+04 2.58587e+01 7.15760e+01 -8.91484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44046e+04 -1.52191e+04 -1.23470e+05 3.06825e+04 -9.27875e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 3.83135e+01 1.98099e-04 DD step 218409999 load imb.: force 24.6% Step Time Lambda 218410000 4368200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96412e+03 1.17281e+04 1.25329e+01 6.20944e+01 -8.92999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44322e+04 -1.49874e+04 -1.23953e+05 3.04115e+04 -9.35412e+04 Temperature Pressure (bar) Constr. rmsd 2.97854e+02 -4.26684e+00 1.97528e-04 DD step 218414999 load imb.: force 21.1% Step Time Lambda 218415000 4368300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23308e+03 1.18273e+04 2.43439e+01 5.57287e+01 -8.89162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41246e+04 -1.50075e+04 -1.22908e+05 3.03937e+04 -9.25141e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 2.11549e+01 1.92638e-04 DD step 218419999 load imb.: force 22.9% Step Time Lambda 218420000 4368400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94923e+03 1.22356e+04 1.21919e+01 4.90009e+01 -8.93062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41147e+04 -1.51048e+04 -1.23280e+05 3.13101e+04 -9.19695e+04 Temperature Pressure (bar) Constr. rmsd 3.06655e+02 -1.62677e+01 2.02610e-04 DD step 218424999 load imb.: force 21.2% Step Time Lambda 218425000 4368500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15559e+03 1.21552e+04 9.45214e+00 8.42207e+01 -8.96824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46035e+04 -1.50936e+04 -1.23975e+05 3.04366e+04 -9.35385e+04 Temperature Pressure (bar) Constr. rmsd 2.98099e+02 1.45857e+02 1.98780e-04 DD step 218429999 load imb.: force 20.0% Step Time Lambda 218430000 4368600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25006e+03 1.18634e+04 1.03718e+01 4.01373e+01 -8.92140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37603e+04 -1.50471e+04 -1.22857e+05 3.04652e+04 -9.23922e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 -2.19251e+01 2.08915e-04 DD step 218434999 load imb.: force 22.1% Step Time Lambda 218435000 4368700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16364e+03 1.18164e+04 1.22270e+01 5.19988e+01 -8.92961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38494e+04 -1.50734e+04 -1.23175e+05 3.07844e+04 -9.23903e+04 Temperature Pressure (bar) Constr. rmsd 3.01506e+02 -3.17205e+01 2.11143e-04 DD step 218439999 load imb.: force 20.8% Step Time Lambda 218440000 4368800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79466e+03 1.17402e+04 1.40798e+01 6.27937e+01 -8.93948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36344e+04 -1.47655e+04 -1.23183e+05 3.06402e+04 -9.25428e+04 Temperature Pressure (bar) Constr. rmsd 3.00094e+02 1.78207e+02 1.86761e-04 DD step 218444999 load imb.: force 20.6% Step Time Lambda 218445000 4368900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03687e+03 1.17043e+04 2.25688e+01 7.18483e+01 -8.88485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36964e+04 -1.49985e+04 -1.22708e+05 3.02973e+04 -9.24105e+04 Temperature Pressure (bar) Constr. rmsd 2.96735e+02 8.60467e+01 1.87346e-04 DD step 218449999 load imb.: force 22.6% Step Time Lambda 218450000 4369000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15590e+03 1.19891e+04 1.49903e+01 5.56048e+01 -8.92975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42111e+04 -1.51541e+04 -1.23447e+05 3.04703e+04 -9.29767e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 -2.38757e+01 1.96429e-04 DD step 218454999 load imb.: force 24.2% Step Time Lambda 218455000 4369100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93926e+03 1.18134e+04 2.21060e+01 6.14169e+01 -8.97315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42573e+04 -1.48664e+04 -1.24019e+05 3.05457e+04 -9.34735e+04 Temperature Pressure (bar) Constr. rmsd 2.99167e+02 2.03730e+01 2.01457e-04 DD step 218459999 load imb.: force 28.3% Step Time Lambda 218460000 4369200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87467e+03 1.21668e+04 1.36081e+01 7.64840e+01 -8.94203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.50733e+04 -1.23706e+05 3.00633e+04 -9.36424e+04 Temperature Pressure (bar) Constr. rmsd 2.94444e+02 4.22272e+01 1.90467e-04 DD step 218464999 load imb.: force 19.7% Step Time Lambda 218465000 4369300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17658e+03 1.18302e+04 2.64400e+01 6.55616e+01 -8.95184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34946e+04 -1.50900e+04 -1.23004e+05 3.06594e+04 -9.23448e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 -8.39475e+01 2.00648e-04 DD step 218469999 load imb.: force 21.4% Step Time Lambda 218470000 4369400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00201e+03 1.19591e+04 1.62206e+01 5.41318e+01 -8.93650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44222e+04 -1.50213e+04 -1.23777e+05 3.11732e+04 -9.26038e+04 Temperature Pressure (bar) Constr. rmsd 3.05313e+02 -5.48811e+01 1.93658e-04 DD step 218474999 load imb.: force 22.4% Step Time Lambda 218475000 4369500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07482e+03 1.18675e+04 7.99739e+00 8.14231e+01 -8.92446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34418e+04 -1.49373e+04 -1.22592e+05 3.09272e+04 -9.16648e+04 Temperature Pressure (bar) Constr. rmsd 3.02904e+02 -6.53185e+01 2.06993e-04 DD step 218479999 load imb.: force 22.6% Step Time Lambda 218480000 4369600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10747e+03 1.19397e+04 1.60362e+01 5.69496e+01 -8.88018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42177e+04 -1.50095e+04 -1.22909e+05 2.99054e+04 -9.30034e+04 Temperature Pressure (bar) Constr. rmsd 2.92897e+02 -2.71667e+00 1.91729e-04 DD step 218484999 load imb.: force 20.1% Step Time Lambda 218485000 4369700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03291e+03 1.18369e+04 8.83626e+00 5.77924e+01 -8.95616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37098e+04 -1.49009e+04 -1.23236e+05 3.04697e+04 -9.27662e+04 Temperature Pressure (bar) Constr. rmsd 2.98423e+02 -2.37728e+01 2.14938e-04 DD step 218489999 load imb.: force 22.3% Step Time Lambda 218490000 4369800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07423e+03 1.16226e+04 2.77865e+01 6.19286e+01 -8.99454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34104e+04 -1.49541e+04 -1.23523e+05 3.06654e+04 -9.28580e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 3.15007e+01 1.88840e-04 DD step 218494999 load imb.: force 25.7% Step Time Lambda 218495000 4369900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90138e+03 1.16120e+04 1.10779e+01 7.51208e+01 -8.97128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32453e+04 -1.47889e+04 -1.23147e+05 3.07361e+04 -9.24114e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -5.23207e+01 1.93664e-04 DD step 218499999 load imb.: force 21.0% Step Time Lambda 218500000 4370000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03071e+03 1.18264e+04 1.57252e+01 6.79182e+01 -8.93357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37326e+04 -1.48834e+04 -1.23011e+05 3.08678e+04 -9.21431e+04 Temperature Pressure (bar) Constr. rmsd 3.02323e+02 -3.51562e+01 2.02758e-04 DD step 218504999 load imb.: force 19.5% Step Time Lambda 218505000 4370100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16128e+03 1.17823e+04 1.09016e+01 7.74690e+01 -8.92027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41407e+04 -1.50627e+04 -1.23374e+05 3.08470e+04 -9.25271e+04 Temperature Pressure (bar) Constr. rmsd 3.02119e+02 9.43145e+01 2.10868e-04 DD step 218509999 load imb.: force 22.2% Step Time Lambda 218510000 4370200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93221e+03 1.19545e+04 1.48458e+01 6.84758e+01 -8.89442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36866e+04 -1.49881e+04 -1.22649e+05 3.12872e+04 -9.13616e+04 Temperature Pressure (bar) Constr. rmsd 3.06430e+02 5.38898e+01 1.92845e-04 DD step 218514999 load imb.: force 19.8% Step Time Lambda 218515000 4370300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05494e+03 1.20083e+04 3.85123e+01 6.14026e+01 -8.95444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41041e+04 -1.51079e+04 -1.23593e+05 3.09986e+04 -9.25946e+04 Temperature Pressure (bar) Constr. rmsd 3.03604e+02 -4.52093e+01 1.99008e-04 DD step 218519999 load imb.: force 21.7% Step Time Lambda 218520000 4370400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91764e+03 1.18450e+04 2.10074e+01 6.16276e+01 -8.92233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36233e+04 -1.49474e+04 -1.22949e+05 3.06264e+04 -9.23223e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 8.02188e+01 1.94954e-04 DD step 218524999 load imb.: force 25.0% Step Time Lambda 218525000 4370500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13043e+03 1.19848e+04 2.55958e+01 3.93823e+01 -8.91996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39725e+04 -1.49844e+04 -1.22976e+05 3.06907e+04 -9.22856e+04 Temperature Pressure (bar) Constr. rmsd 3.00588e+02 -2.27068e+00 2.03125e-04 DD step 218529999 load imb.: force 23.4% Step Time Lambda 218530000 4370600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99224e+03 1.18481e+04 2.89299e+01 5.76309e+01 -8.95764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35350e+04 -1.49414e+04 -1.23126e+05 3.05908e+04 -9.25351e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -5.36064e+01 2.03927e-04 DD step 218534999 load imb.: force 24.0% Step Time Lambda 218535000 4370700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12196e+03 1.20866e+04 2.10114e+01 4.10903e+01 -8.97224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36806e+04 -1.51422e+04 -1.23275e+05 3.08083e+04 -9.24663e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 -1.31592e+02 1.94244e-04 DD step 218539999 load imb.: force 21.2% Step Time Lambda 218540000 4370800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17567e+03 1.20100e+04 2.32762e+01 6.04162e+01 -8.91188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40663e+04 -1.50712e+04 -1.22987e+05 3.11105e+04 -9.18764e+04 Temperature Pressure (bar) Constr. rmsd 3.04699e+02 6.39895e+01 1.95758e-04 DD step 218544999 load imb.: force 21.2% Step Time Lambda 218545000 4370900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93367e+03 1.17747e+04 2.76479e+01 3.70821e+01 -8.90693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40440e+04 -1.50287e+04 -1.23369e+05 3.09465e+04 -9.24225e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 9.14874e+01 1.96685e-04 DD step 218549999 load imb.: force 23.6% Step Time Lambda 218550000 4371000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07031e+03 1.18861e+04 1.22811e+01 5.00679e+01 -8.88256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41261e+04 -1.48936e+04 -1.22826e+05 3.08550e+04 -9.19715e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 2.84944e+01 1.91984e-04 DD step 218554999 load imb.: force 20.8% Step Time Lambda 218555000 4371100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98995e+03 1.20591e+04 1.23113e+01 6.42767e+01 -8.91626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43832e+04 -1.50772e+04 -1.23497e+05 3.08086e+04 -9.26887e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 1.50617e+01 2.03410e-04 DD step 218559999 load imb.: force 20.5% Step Time Lambda 218560000 4371200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01664e+03 1.18082e+04 2.03612e+01 6.25696e+01 -8.90635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43881e+04 -1.50118e+04 -1.23556e+05 3.08459e+04 -9.27098e+04 Temperature Pressure (bar) Constr. rmsd 3.02108e+02 3.83301e+01 1.98520e-04 DD step 218564999 load imb.: force 22.8% Step Time Lambda 218565000 4371300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02030e+03 1.19570e+04 2.58174e+01 7.60094e+01 -8.89366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42396e+04 -1.49956e+04 -1.23093e+05 3.08381e+04 -9.22545e+04 Temperature Pressure (bar) Constr. rmsd 3.02032e+02 -3.48010e+01 1.92609e-04 DD step 218569999 load imb.: force 25.0% Step Time Lambda 218570000 4371400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02817e+03 1.17005e+04 1.19951e+01 4.30800e+01 -9.00991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33464e+04 -1.49189e+04 -1.23581e+05 3.07918e+04 -9.27888e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 -4.63850e+00 1.95500e-04 DD step 218574999 load imb.: force 22.6% Step Time Lambda 218575000 4371500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97318e+03 1.18006e+04 1.67027e+01 5.61025e+01 -8.98138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40345e+04 -1.50345e+04 -1.24036e+05 3.03067e+04 -9.37295e+04 Temperature Pressure (bar) Constr. rmsd 2.96827e+02 3.82714e+01 1.89668e-04 DD step 218579999 load imb.: force 21.9% Step Time Lambda 218580000 4371600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93925e+03 1.16783e+04 3.78309e+01 6.80210e+01 -8.92232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38493e+04 -1.48623e+04 -1.23211e+05 3.03565e+04 -9.28549e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 1.45930e+02 1.89915e-04 DD step 218584999 load imb.: force 23.0% Step Time Lambda 218585000 4371700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07830e+03 1.19992e+04 2.32191e+01 6.10011e+01 -8.92562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39738e+04 -1.50709e+04 -1.23139e+05 3.08270e+04 -9.23122e+04 Temperature Pressure (bar) Constr. rmsd 3.01923e+02 5.20579e+00 1.95100e-04 DD step 218589999 load imb.: force 22.1% Step Time Lambda 218590000 4371800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97699e+03 1.18851e+04 2.79426e+01 7.53717e+01 -8.89930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35971e+04 -1.49739e+04 -1.22599e+05 3.08400e+04 -9.17587e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 -2.75140e+01 1.92615e-04 DD step 218594999 load imb.: force 22.9% Step Time Lambda 218595000 4371900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13290e+03 1.17641e+04 1.56823e+01 4.87826e+01 -8.97421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37815e+04 -1.50166e+04 -1.23579e+05 3.07158e+04 -9.28629e+04 Temperature Pressure (bar) Constr. rmsd 3.00834e+02 5.15178e+01 1.93131e-04 DD step 218599999 load imb.: force 19.9% Step Time Lambda 218600000 4372000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16239e+03 1.18212e+04 2.01317e+01 4.49338e+01 -8.94092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34971e+04 -1.48909e+04 -1.22749e+05 3.11659e+04 -9.15827e+04 Temperature Pressure (bar) Constr. rmsd 3.05242e+02 9.85609e+01 1.89856e-04 DD step 218604999 load imb.: force 19.1% Step Time Lambda 218605000 4372100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20482e+03 1.21606e+04 1.42372e+01 6.13183e+01 -8.95837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47323e+04 -1.52920e+04 -1.24167e+05 3.08521e+04 -9.33150e+04 Temperature Pressure (bar) Constr. rmsd 3.02169e+02 -5.66281e+01 1.95414e-04 DD step 218609999 load imb.: force 23.5% Step Time Lambda 218610000 4372200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98921e+03 1.20366e+04 1.95074e+01 3.56418e+01 -8.93297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42071e+04 -1.50943e+04 -1.23550e+05 3.02721e+04 -9.32781e+04 Temperature Pressure (bar) Constr. rmsd 2.96488e+02 1.16105e+01 1.98851e-04 DD step 218614999 load imb.: force 22.9% Step Time Lambda 218615000 4372300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15406e+03 1.19180e+04 1.00460e+01 4.82815e+01 -8.93312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41395e+04 -1.50622e+04 -1.23403e+05 3.06000e+04 -9.28025e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -3.96181e+00 1.96808e-04 DD step 218619999 load imb.: force 19.7% Step Time Lambda 218620000 4372400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93629e+03 1.20736e+04 2.46555e+01 7.08072e+01 -8.93075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41722e+04 -1.50758e+04 -1.23450e+05 3.06471e+04 -9.28030e+04 Temperature Pressure (bar) Constr. rmsd 3.00161e+02 5.92293e+01 1.94571e-04 DD step 218624999 load imb.: force 20.3% Step Time Lambda 218625000 4372500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92167e+03 1.18859e+04 1.95705e+01 5.76370e+01 -8.94735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40800e+04 -1.50991e+04 -1.23768e+05 3.04935e+04 -9.32743e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -6.90342e+01 2.02900e-04 DD step 218629999 load imb.: force 20.3% Step Time Lambda 218630000 4372600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99888e+03 1.19827e+04 1.72071e+01 6.13790e+01 -8.87421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44503e+04 -1.51135e+04 -1.23246e+05 3.05053e+04 -9.27405e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 1.03867e+02 2.06934e-04 Writing checkpoint, step 218633890 at Wed Apr 8 17:37:38 2015 DD step 218634999 load imb.: force 25.1% Step Time Lambda 218635000 4372700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97720e+03 1.21433e+04 1.03701e+01 6.31516e+01 -8.90385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45113e+04 -1.51896e+04 -1.23545e+05 3.05392e+04 -9.30061e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -2.58675e+01 2.00356e-04 DD step 218639999 load imb.: force 20.7% Step Time Lambda 218640000 4372800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94470e+03 1.17806e+04 9.98843e+00 7.31206e+01 -9.00633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39402e+04 -1.49118e+04 -1.24107e+05 3.06935e+04 -9.34135e+04 Temperature Pressure (bar) Constr. rmsd 3.00616e+02 -4.07432e+01 1.93963e-04 DD step 218644999 load imb.: force 21.6% Step Time Lambda 218645000 4372900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08025e+03 1.19546e+04 9.73612e+00 6.17360e+01 -8.86532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39843e+04 -1.49597e+04 -1.22491e+05 3.07825e+04 -9.17084e+04 Temperature Pressure (bar) Constr. rmsd 3.01487e+02 2.10240e+01 1.81639e-04 DD step 218649999 load imb.: force 25.7% Step Time Lambda 218650000 4373000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00175e+03 1.18488e+04 1.63876e+01 7.64622e+01 -8.96288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36488e+04 -1.49394e+04 -1.23274e+05 3.05175e+04 -9.27560e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 -5.87790e+01 1.94701e-04 DD step 218654999 load imb.: force 23.5% Step Time Lambda 218655000 4373100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04024e+03 1.18308e+04 1.28241e+01 7.53123e+01 -8.89634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41924e+04 -1.50077e+04 -1.23204e+05 3.07615e+04 -9.24428e+04 Temperature Pressure (bar) Constr. rmsd 3.01282e+02 3.72447e+01 2.06165e-04 DD step 218659999 load imb.: force 21.4% Step Time Lambda 218660000 4373200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01751e+03 1.18465e+04 9.24341e+00 6.53356e+01 -8.95321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32004e+04 -1.49612e+04 -1.22755e+05 3.09210e+04 -9.18341e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 -7.82974e+00 1.91227e-04 DD step 218664999 load imb.: force 21.0% Step Time Lambda 218665000 4373300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94327e+03 1.20246e+04 6.35253e+00 3.86701e+01 -8.96873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40711e+04 -1.51124e+04 -1.23858e+05 3.05659e+04 -9.32921e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 -7.18281e+01 2.04222e-04 DD step 218669999 load imb.: force 21.3% Step Time Lambda 218670000 4373400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94191e+03 1.17086e+04 2.06695e+01 5.23081e+01 -8.86697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37058e+04 -1.48442e+04 -1.22496e+05 3.05501e+04 -9.19461e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 -3.60642e+01 1.86365e-04 DD step 218674999 load imb.: force 20.6% Step Time Lambda 218675000 4373500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14145e+03 1.19836e+04 1.15418e+01 6.49759e+01 -8.90094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47674e+04 -1.51605e+04 -1.23736e+05 3.00661e+04 -9.36696e+04 Temperature Pressure (bar) Constr. rmsd 2.94470e+02 2.16152e+01 1.94012e-04 DD step 218679999 load imb.: force 19.1% Step Time Lambda 218680000 4373600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85324e+03 1.19646e+04 9.15967e+00 5.88838e+01 -8.94768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41777e+04 -1.49884e+04 -1.23757e+05 3.03258e+04 -9.34312e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 1.26337e+02 1.84140e-04 DD step 218684999 load imb.: force 22.1% Step Time Lambda 218685000 4373700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02324e+03 1.18708e+04 2.21694e+01 5.77685e+01 -8.94065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38898e+04 -1.49067e+04 -1.23229e+05 3.04885e+04 -9.27405e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 6.22265e+00 2.03757e-04 DD step 218689999 load imb.: force 21.8% Step Time Lambda 218690000 4373800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07420e+03 1.20761e+04 1.24564e+01 5.37146e+01 -8.93575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41842e+04 -1.51082e+04 -1.23433e+05 3.10014e+04 -9.24320e+04 Temperature Pressure (bar) Constr. rmsd 3.03631e+02 5.07781e+01 1.94057e-04 DD step 218694999 load imb.: force 27.0% Step Time Lambda 218695000 4373900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97141e+03 1.18376e+04 1.92978e+01 6.06684e+01 -8.94767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34746e+04 -1.49942e+04 -1.23056e+05 3.08449e+04 -9.22116e+04 Temperature Pressure (bar) Constr. rmsd 3.02098e+02 9.51327e+01 2.01930e-04 DD step 218699999 load imb.: force 19.7% Step Time Lambda 218700000 4374000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07913e+03 1.18284e+04 2.63358e+01 4.29189e+01 -8.99612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37376e+04 -1.49056e+04 -1.23628e+05 3.05283e+04 -9.30993e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 2.23506e+01 2.04538e-04 DD step 218704999 load imb.: force 19.1% Step Time Lambda 218705000 4374100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99562e+03 1.19608e+04 2.64913e+01 5.69045e+01 -8.93474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39780e+04 -1.50914e+04 -1.23377e+05 3.08401e+04 -9.25368e+04 Temperature Pressure (bar) Constr. rmsd 3.02051e+02 9.55581e+01 1.96815e-04 DD step 218709999 load imb.: force 20.0% Step Time Lambda 218710000 4374200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16632e+03 1.17988e+04 2.09348e+01 4.87253e+01 -8.95022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39369e+04 -1.51428e+04 -1.23547e+05 3.05596e+04 -9.29874e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 -2.80656e+01 1.96165e-04 DD step 218714999 load imb.: force 22.9% Step Time Lambda 218715000 4374300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82528e+03 1.17549e+04 2.39034e+01 5.39758e+01 -8.87307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33985e+04 -1.47807e+04 -1.22252e+05 3.03994e+04 -9.18523e+04 Temperature Pressure (bar) Constr. rmsd 2.97735e+02 -5.52266e+01 1.96468e-04 DD step 218719999 load imb.: force 25.3% Step Time Lambda 218720000 4374400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04249e+03 1.18713e+04 3.29789e+01 6.30374e+01 -8.86186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43967e+04 -1.50413e+04 -1.23047e+05 3.04848e+04 -9.25621e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 6.22575e+01 1.82350e-04 DD step 218724999 load imb.: force 21.8% Step Time Lambda 218725000 4374500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29233e+03 1.19529e+04 1.36511e+01 6.79512e+01 -8.85947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.50951e+04 -1.22420e+05 3.11348e+04 -9.12851e+04 Temperature Pressure (bar) Constr. rmsd 3.04938e+02 -2.20994e+00 2.01453e-04 DD step 218729999 load imb.: force 22.2% Step Time Lambda 218730000 4374600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04503e+03 1.22283e+04 2.61812e+01 5.28853e+01 -8.91436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46964e+04 -1.51755e+04 -1.23663e+05 3.05623e+04 -9.31008e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 -9.84203e+00 1.93030e-04 DD step 218734999 load imb.: force 19.8% Step Time Lambda 218735000 4374700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14616e+03 1.17342e+04 2.13680e+01 5.36057e+01 -8.94347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35833e+04 -1.48839e+04 -1.22947e+05 3.04267e+04 -9.25198e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 -8.08167e+00 1.90662e-04 DD step 218739999 load imb.: force 21.3% Step Time Lambda 218740000 4374800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26735e+03 1.20420e+04 2.66868e+01 6.53616e+01 -8.92419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40066e+04 -1.50079e+04 -1.22855e+05 3.04865e+04 -9.23685e+04 Temperature Pressure (bar) Constr. rmsd 2.98588e+02 4.45146e+01 1.87595e-04 DD step 218744999 load imb.: force 22.7% Step Time Lambda 218745000 4374900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02017e+03 1.18898e+04 1.52564e+01 6.80638e+01 -8.88706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43120e+04 -1.49571e+04 -1.23146e+05 3.01810e+04 -9.29653e+04 Temperature Pressure (bar) Constr. rmsd 2.95596e+02 6.85213e+01 1.86826e-04 DD step 218749999 load imb.: force 22.3% Step Time Lambda 218750000 4375000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23425e+03 1.18053e+04 2.16774e+01 5.96319e+01 -8.98497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27384e+04 -1.48838e+04 -1.22351e+05 3.01871e+04 -9.21639e+04 Temperature Pressure (bar) Constr. rmsd 2.95656e+02 -6.42927e+01 1.89404e-04 DD step 218754999 load imb.: force 23.0% Step Time Lambda 218755000 4375100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87621e+03 1.19901e+04 1.84918e+01 4.68475e+01 -8.89561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36143e+04 -1.49512e+04 -1.22590e+05 3.04360e+04 -9.21539e+04 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 1.26328e-01 1.92260e-04 DD step 218759999 load imb.: force 20.6% Step Time Lambda 218760000 4375200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97531e+03 1.18740e+04 1.89492e+01 4.96496e+01 -8.88062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37589e+04 -1.49553e+04 -1.22602e+05 3.03309e+04 -9.22716e+04 Temperature Pressure (bar) Constr. rmsd 2.97064e+02 2.00931e+01 1.92548e-04 DD step 218764999 load imb.: force 22.9% Step Time Lambda 218765000 4375300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74830e+03 1.19824e+04 2.21613e+01 6.49563e+01 -8.91780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41459e+04 -1.50337e+04 -1.23540e+05 3.05148e+04 -9.30249e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 2.43552e+01 1.86202e-04 DD step 218769999 load imb.: force 24.1% Step Time Lambda 218770000 4375400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85559e+03 1.19060e+04 1.95724e+01 5.84573e+01 -8.98230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38770e+04 -1.48442e+04 -1.23705e+05 3.06332e+04 -9.30714e+04 Temperature Pressure (bar) Constr. rmsd 3.00024e+02 5.79341e+00 1.87542e-04 DD step 218774999 load imb.: force 21.4% Step Time Lambda 218775000 4375500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21234e+03 1.18821e+04 1.80502e+01 6.30403e+01 -8.93481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32983e+04 -1.51131e+04 -1.22584e+05 3.04479e+04 -9.21361e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 7.16012e+00 1.97318e-04 DD step 218779999 load imb.: force 25.4% Step Time Lambda 218780000 4375600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97694e+03 1.19214e+04 1.94975e+01 8.22732e+01 -8.91265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36650e+04 -1.49243e+04 -1.22716e+05 3.09661e+04 -9.17497e+04 Temperature Pressure (bar) Constr. rmsd 3.03285e+02 -2.59092e+01 1.88929e-04 DD step 218784999 load imb.: force 22.6% Step Time Lambda 218785000 4375700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26669e+03 1.20380e+04 1.83928e+01 5.50939e+01 -8.92549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30676e+04 -1.51523e+04 -1.22097e+05 3.13277e+04 -9.07690e+04 Temperature Pressure (bar) Constr. rmsd 3.06827e+02 -1.10974e+02 2.04104e-04 DD step 218789999 load imb.: force 23.4% Step Time Lambda 218790000 4375800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11256e+03 1.19844e+04 1.43673e+01 6.55554e+01 -8.95379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39951e+04 -1.50447e+04 -1.23401e+05 3.04093e+04 -9.29914e+04 Temperature Pressure (bar) Constr. rmsd 2.97832e+02 1.26350e+01 1.90715e-04 DD step 218794999 load imb.: force 21.9% Step Time Lambda 218795000 4375900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91279e+03 1.20544e+04 1.30624e+01 6.57125e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46903e+04 -1.51282e+04 -1.24323e+05 3.07702e+04 -9.35527e+04 Temperature Pressure (bar) Constr. rmsd 3.01367e+02 -5.14795e+01 1.95084e-04 DD step 218799999 load imb.: force 22.8% Step Time Lambda 218800000 4376000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92970e+03 1.17393e+04 1.72538e+01 5.46016e+01 -8.96488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33921e+04 -1.48266e+04 -1.23127e+05 3.09519e+04 -9.21748e+04 Temperature Pressure (bar) Constr. rmsd 3.03146e+02 -1.89269e+01 1.89183e-04 DD step 218804999 load imb.: force 23.4% Step Time Lambda 218805000 4376100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19133e+03 1.18944e+04 7.88518e+00 5.51208e+01 -8.94144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34334e+04 -1.49745e+04 -1.22674e+05 3.06258e+04 -9.20477e+04 Temperature Pressure (bar) Constr. rmsd 2.99953e+02 -3.96894e+01 1.88899e-04 DD step 218809999 load imb.: force 22.3% Step Time Lambda 218810000 4376200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99413e+03 1.18842e+04 2.37561e+01 5.15003e+01 -8.92818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37069e+04 -1.50250e+04 -1.23060e+05 3.09296e+04 -9.21305e+04 Temperature Pressure (bar) Constr. rmsd 3.02928e+02 -1.25772e+02 1.92605e-04 DD step 218814999 load imb.: force 22.9% Step Time Lambda 218815000 4376300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03345e+03 1.17782e+04 1.72277e+01 5.45422e+01 -8.89922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38261e+04 -1.48885e+04 -1.22823e+05 3.04329e+04 -9.23904e+04 Temperature Pressure (bar) Constr. rmsd 2.98064e+02 2.35941e+01 2.04005e-04 DD step 218819999 load imb.: force 21.3% Step Time Lambda 218820000 4376400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18135e+03 1.18597e+04 2.15992e+01 8.02487e+01 -8.89719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44212e+04 -1.52003e+04 -1.23450e+05 3.04593e+04 -9.29912e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 4.10477e-01 1.99177e-04 DD step 218824999 load imb.: force 22.1% Step Time Lambda 218825000 4376500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93763e+03 1.15813e+04 1.84310e+01 4.84518e+01 -8.99659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31626e+04 -1.48210e+04 -1.23364e+05 3.05775e+04 -9.27862e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -7.14202e+01 1.78654e-04 DD step 218829999 load imb.: force 22.1% Step Time Lambda 218830000 4376600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98804e+03 1.19430e+04 2.59985e+01 6.38503e+01 -8.93822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35789e+04 -1.50130e+04 -1.22953e+05 3.04878e+04 -9.24653e+04 Temperature Pressure (bar) Constr. rmsd 2.98601e+02 -1.19157e+02 1.92651e-04 DD step 218834999 load imb.: force 19.2% Step Time Lambda 218835000 4376700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15696e+03 1.18692e+04 1.47109e+01 5.14498e+01 -8.91795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36356e+04 -1.50187e+04 -1.22741e+05 3.00449e+04 -9.26966e+04 Temperature Pressure (bar) Constr. rmsd 2.94263e+02 -4.20317e+01 2.02000e-04 DD step 218839999 load imb.: force 24.5% Step Time Lambda 218840000 4376800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06970e+03 1.20063e+04 1.75060e+01 6.22582e+01 -8.93527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38480e+04 -1.50673e+04 -1.23112e+05 3.03500e+04 -9.27622e+04 Temperature Pressure (bar) Constr. rmsd 2.97251e+02 -2.46594e+01 2.01828e-04 DD step 218844999 load imb.: force 24.6% Step Time Lambda 218845000 4376900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95204e+03 1.18880e+04 1.48124e+01 5.37113e+01 -8.95649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36171e+04 -1.50631e+04 -1.23336e+05 3.11141e+04 -9.22224e+04 Temperature Pressure (bar) Constr. rmsd 3.04735e+02 6.56603e+01 1.92496e-04 DD step 218849999 load imb.: force 20.8% Step Time Lambda 218850000 4377000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06890e+03 1.20884e+04 1.65106e+01 4.87661e+01 -8.95400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36991e+04 -1.51695e+04 -1.23186e+05 3.04107e+04 -9.27753e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 -2.16995e+01 1.94425e-04 DD step 218854999 load imb.: force 21.2% Step Time Lambda 218855000 4377100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99157e+03 1.17595e+04 1.28531e+01 7.03608e+01 -8.93832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34058e+04 -1.49050e+04 -1.22860e+05 3.06369e+04 -9.22228e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 6.29410e+01 2.00211e-04 DD step 218859999 load imb.: force 23.4% Step Time Lambda 218860000 4377200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92297e+03 1.20152e+04 1.42127e+01 6.92612e+01 -8.90648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.50852e+04 -1.23082e+05 3.04973e+04 -9.25848e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 -1.04592e+02 1.94873e-04 DD step 218864999 load imb.: force 21.2% Step Time Lambda 218865000 4377300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85098e+03 1.20458e+04 2.09629e+01 5.55689e+01 -8.88471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47671e+04 -1.51273e+04 -1.23768e+05 3.13192e+04 -9.24490e+04 Temperature Pressure (bar) Constr. rmsd 3.06744e+02 3.83520e+01 2.07050e-04 DD step 218869999 load imb.: force 24.0% Step Time Lambda 218870000 4377400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09949e+03 1.19724e+04 2.81488e+01 6.68334e+01 -8.92159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43143e+04 -1.51376e+04 -1.23501e+05 3.06176e+04 -9.28834e+04 Temperature Pressure (bar) Constr. rmsd 2.99872e+02 8.89771e+01 2.04845e-04 DD step 218874999 load imb.: force 24.1% Step Time Lambda 218875000 4377500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14405e+03 1.22153e+04 2.55293e+01 4.81305e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39921e+04 -1.53233e+04 -1.23289e+05 3.04508e+04 -9.28385e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 3.58349e+01 1.94746e-04 DD step 218879999 load imb.: force 23.4% Step Time Lambda 218880000 4377600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00345e+03 1.18425e+04 1.08630e+01 7.35994e+01 -8.93619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39015e+04 -1.50257e+04 -1.23359e+05 3.07376e+04 -9.26212e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 -9.03685e+01 1.96650e-04 DD step 218884999 load imb.: force 25.3% Step Time Lambda 218885000 4377700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71697e+03 1.19206e+04 3.03144e+01 4.80722e+01 -8.88687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44029e+04 -1.49640e+04 -1.23520e+05 3.02432e+04 -9.32765e+04 Temperature Pressure (bar) Constr. rmsd 2.96205e+02 6.88822e+01 1.96430e-04 DD step 218889999 load imb.: force 23.9% Step Time Lambda 218890000 4377800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98982e+03 1.15488e+04 1.65488e+01 5.92604e+01 -8.95714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33878e+04 -1.49185e+04 -1.23263e+05 3.06203e+04 -9.26430e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 4.55819e-01 2.09928e-04 DD step 218894999 load imb.: force 23.6% Step Time Lambda 218895000 4377900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26577e+03 1.20077e+04 1.70043e+01 6.95332e+01 -8.87973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41728e+04 -1.50877e+04 -1.22698e+05 3.07069e+04 -9.19909e+04 Temperature Pressure (bar) Constr. rmsd 3.00747e+02 2.34140e+01 1.94913e-04 DD step 218899999 load imb.: force 24.2% Step Time Lambda 218900000 4378000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96943e+03 1.19717e+04 2.39096e+01 7.90070e+01 -8.90285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39348e+04 -1.49779e+04 -1.22897e+05 3.01047e+04 -9.27924e+04 Temperature Pressure (bar) Constr. rmsd 2.94849e+02 -3.07462e+01 2.00441e-04 DD step 218904999 load imb.: force 19.9% Step Time Lambda 218905000 4378100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09127e+03 1.18392e+04 2.68098e+01 6.53876e+01 -8.95159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43325e+04 -1.50005e+04 -1.23826e+05 3.07972e+04 -9.30291e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 -3.97408e+00 1.94330e-04 DD step 218909999 load imb.: force 25.2% Step Time Lambda 218910000 4378200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90314e+03 1.21768e+04 1.53942e+01 5.02334e+01 -8.83189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45092e+04 -1.51038e+04 -1.22786e+05 3.08996e+04 -9.18868e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 -9.05234e+00 2.08391e-04 DD step 218914999 load imb.: force 22.0% Step Time Lambda 218915000 4378300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03576e+03 1.17355e+04 2.21937e+01 5.75097e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43499e+04 -1.51169e+04 -1.23869e+05 3.06676e+04 -9.32016e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 1.18154e+02 2.03266e-04 DD step 218919999 load imb.: force 23.8% Step Time Lambda 218920000 4378400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00216e+03 1.20106e+04 1.97557e+01 7.42702e+01 -8.88504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36245e+04 -1.49438e+04 -1.22312e+05 3.13370e+04 -9.09750e+04 Temperature Pressure (bar) Constr. rmsd 3.06918e+02 1.52067e+01 2.07923e-04 DD step 218924999 load imb.: force 21.0% Step Time Lambda 218925000 4378500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91259e+03 1.20223e+04 1.26051e+01 7.79684e+01 -8.95033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41291e+04 -1.50022e+04 -1.23609e+05 3.03174e+04 -9.32918e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 1.76079e+01 1.95693e-04 DD step 218929999 load imb.: force 22.3% Step Time Lambda 218930000 4378600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97145e+03 1.19227e+04 2.80327e+01 6.82341e+01 -8.90538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34135e+04 -1.49384e+04 -1.22415e+05 3.01142e+04 -9.23012e+04 Temperature Pressure (bar) Constr. rmsd 2.94942e+02 -4.09823e+01 1.91100e-04 DD step 218934999 load imb.: force 23.7% Step Time Lambda 218935000 4378700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95405e+03 1.17806e+04 2.10999e+01 5.80829e+01 -8.90388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32578e+04 -1.48438e+04 -1.22327e+05 3.14207e+04 -9.09059e+04 Temperature Pressure (bar) Constr. rmsd 3.07737e+02 -4.40103e+01 2.08088e-04 DD step 218939999 load imb.: force 23.5% Step Time Lambda 218940000 4378800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18503e+03 1.19052e+04 1.58787e+01 5.35190e+01 -8.89935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38280e+04 -1.50676e+04 -1.22729e+05 3.07634e+04 -9.19660e+04 Temperature Pressure (bar) Constr. rmsd 3.01300e+02 -6.92041e+00 1.91991e-04 DD step 218944999 load imb.: force 23.4% Step Time Lambda 218945000 4378900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22754e+03 1.19250e+04 1.48265e+01 6.85889e+01 -8.92133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39535e+04 -1.50548e+04 -1.22986e+05 3.07002e+04 -9.22854e+04 Temperature Pressure (bar) Constr. rmsd 3.00682e+02 1.09895e+01 1.94215e-04 DD step 218949999 load imb.: force 22.3% Step Time Lambda 218950000 4379000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94931e+03 1.23087e+04 1.55594e+01 4.17893e+01 -8.84468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44301e+04 -1.51721e+04 -1.22734e+05 3.09594e+04 -9.17742e+04 Temperature Pressure (bar) Constr. rmsd 3.03220e+02 3.79069e+01 1.88736e-04 DD step 218954999 load imb.: force 22.3% Step Time Lambda 218955000 4379100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11244e+03 1.20781e+04 1.57357e+01 6.61201e+01 -8.90317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44897e+04 -1.52180e+04 -1.23467e+05 3.09406e+04 -9.25264e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 1.35839e+02 1.98368e-04 DD step 218959999 load imb.: force 23.4% Step Time Lambda 218960000 4379200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91956e+03 1.20385e+04 1.67219e+01 7.06037e+01 -8.88945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45975e+04 -1.50589e+04 -1.23505e+05 3.02382e+04 -9.32672e+04 Temperature Pressure (bar) Constr. rmsd 2.96157e+02 -7.90936e+01 1.99270e-04 DD step 218964999 load imb.: force 20.2% Step Time Lambda 218965000 4379300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94903e+03 1.19813e+04 1.28046e+01 7.50067e+01 -8.91470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43077e+04 -1.49932e+04 -1.23430e+05 3.08664e+04 -9.25633e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 8.22507e+01 2.02597e-04 DD step 218969999 load imb.: force 22.7% Step Time Lambda 218970000 4379400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91235e+03 1.20023e+04 1.51670e+01 6.19530e+01 -8.89017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40952e+04 -1.49103e+04 -1.22915e+05 3.04196e+04 -9.24958e+04 Temperature Pressure (bar) Constr. rmsd 2.97933e+02 -1.30023e+01 1.94070e-04 DD step 218974999 load imb.: force 22.0% Step Time Lambda 218975000 4379500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04692e+03 1.19681e+04 3.18296e+01 8.08545e+01 -8.91628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40509e+04 -1.50781e+04 -1.23164e+05 3.04898e+04 -9.26743e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 -3.19812e+01 2.00451e-04 DD step 218979999 load imb.: force 21.3% Step Time Lambda 218980000 4379600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99057e+03 1.18740e+04 1.77705e+01 6.67914e+01 -8.89249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38642e+04 -1.50281e+04 -1.22868e+05 3.06260e+04 -9.22420e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 -5.10355e+01 1.90553e-04 DD step 218984999 load imb.: force 22.9% Step Time Lambda 218985000 4379700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05492e+03 1.18489e+04 2.07226e+01 6.10314e+01 -8.88611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33486e+04 -1.49398e+04 -1.22164e+05 3.03396e+04 -9.18242e+04 Temperature Pressure (bar) Constr. rmsd 2.97150e+02 -2.23693e+01 1.86126e-04 DD step 218989999 load imb.: force 23.5% Step Time Lambda 218990000 4379800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90600e+03 1.17207e+04 1.53857e+01 5.51223e+01 -8.87103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43033e+04 -1.49336e+04 -1.23250e+05 3.05301e+04 -9.27199e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 2.16355e+01 2.00324e-04 DD step 218994999 load imb.: force 22.4% Step Time Lambda 218995000 4379900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01799e+03 1.19134e+04 1.61099e+01 5.27896e+01 -8.88006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45245e+04 -1.49502e+04 -1.23275e+05 3.05673e+04 -9.27078e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 -1.43459e+01 2.12361e-04 DD step 218999999 load imb.: force 23.5% Step Time Lambda 219000000 4380000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91372e+03 1.16448e+04 1.80300e+01 5.24320e+01 -8.97203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38721e+04 -1.49202e+04 -1.23884e+05 3.07933e+04 -9.30903e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -1.83988e+01 2.01188e-04 DD step 219004999 load imb.: force 24.3% Step Time Lambda 219005000 4380100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03886e+03 1.20574e+04 2.18518e+01 5.96600e+01 -8.95593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41738e+04 -1.50708e+04 -1.23626e+05 3.09017e+04 -9.27244e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 1.26110e+01 1.98570e-04 DD step 219009999 load imb.: force 20.7% Step Time Lambda 219010000 4380200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86842e+03 1.18562e+04 1.77878e+01 6.37675e+01 -8.89752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40501e+04 -1.48547e+04 -1.23074e+05 3.06752e+04 -9.23986e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 7.78888e+01 1.99362e-04 DD step 219014999 load imb.: force 22.0% Step Time Lambda 219015000 4380300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07259e+03 1.18845e+04 2.15261e+01 7.24669e+01 -8.98684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34877e+04 -1.50656e+04 -1.23371e+05 3.07650e+04 -9.26056e+04 Temperature Pressure (bar) Constr. rmsd 3.01315e+02 -5.33597e+01 1.97997e-04 DD step 219019999 load imb.: force 21.7% Step Time Lambda 219020000 4380400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99323e+03 1.18428e+04 2.53368e+01 5.21975e+01 -8.91106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42974e+04 -1.49098e+04 -1.23404e+05 3.07568e+04 -9.26474e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 8.78729e+01 1.94495e-04 DD step 219024999 load imb.: force 23.2% Step Time Lambda 219025000 4380500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10848e+03 1.19196e+04 2.11402e+01 7.15731e+01 -8.93898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.51309e+04 -1.23192e+05 3.06501e+04 -9.25422e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 -1.18651e+01 1.96322e-04 DD step 219029999 load imb.: force 21.8% Step Time Lambda 219030000 4380600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97275e+03 1.17454e+04 1.73756e+01 7.16696e+01 -8.94966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40643e+04 -1.48115e+04 -1.23565e+05 3.03150e+04 -9.32502e+04 Temperature Pressure (bar) Constr. rmsd 2.96908e+02 -1.97662e+01 1.97568e-04 DD step 219034999 load imb.: force 23.7% Step Time Lambda 219035000 4380700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01501e+03 1.18931e+04 2.20222e+01 6.59002e+01 -8.89246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43387e+04 -1.51888e+04 -1.23456e+05 3.02767e+04 -9.31795e+04 Temperature Pressure (bar) Constr. rmsd 2.96533e+02 -1.94209e+01 2.00183e-04 DD step 219039999 load imb.: force 22.4% Step Time Lambda 219040000 4380800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01310e+03 1.19106e+04 3.25928e+01 5.92238e+01 -8.91002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41362e+04 -1.50561e+04 -1.23277e+05 3.06100e+04 -9.26670e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 -5.38879e+01 1.85688e-04 DD step 219044999 load imb.: force 22.1% Step Time Lambda 219045000 4380900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99871e+03 1.18078e+04 1.06293e+01 5.95849e+01 -8.89295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35984e+04 -1.49168e+04 -1.22568e+05 3.08087e+04 -9.17592e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 3.77209e+01 2.00709e-04 DD step 219049999 load imb.: force 21.2% Step Time Lambda 219050000 4381000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12243e+03 1.22066e+04 1.33814e+01 6.98417e+01 -8.95942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39293e+04 -1.51469e+04 -1.23258e+05 3.07259e+04 -9.25322e+04 Temperature Pressure (bar) Constr. rmsd 3.00933e+02 3.35281e+01 2.11607e-04 DD step 219054999 load imb.: force 22.0% Step Time Lambda 219055000 4381100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08778e+03 1.17697e+04 2.72339e+01 6.43404e+01 -8.93670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36326e+04 -1.49745e+04 -1.23025e+05 3.09569e+04 -9.20681e+04 Temperature Pressure (bar) Constr. rmsd 3.03196e+02 -4.85095e+01 1.95798e-04 DD step 219059999 load imb.: force 20.7% Step Time Lambda 219060000 4381200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11544e+03 1.18909e+04 2.18110e+01 6.64592e+01 -8.95880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39323e+04 -1.51481e+04 -1.23574e+05 3.05197e+04 -9.30541e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 -1.29737e+01 1.91038e-04 DD step 219064999 load imb.: force 20.7% Step Time Lambda 219065000 4381300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95491e+03 1.17808e+04 1.02103e+01 5.32881e+01 -8.94465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41923e+04 -1.50741e+04 -1.23914e+05 3.08931e+04 -9.30205e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 1.36235e+02 1.93388e-04 DD step 219069999 load imb.: force 23.6% Step Time Lambda 219070000 4381400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03208e+03 1.19683e+04 1.95254e+01 6.13980e+01 -8.89435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47088e+04 -1.50018e+04 -1.23573e+05 3.01092e+04 -9.34636e+04 Temperature Pressure (bar) Constr. rmsd 2.94893e+02 -5.13852e+01 1.94679e-04 DD step 219074999 load imb.: force 23.5% Step Time Lambda 219075000 4381500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03447e+03 1.19248e+04 2.72204e+01 5.02068e+01 -8.92612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39537e+04 -1.50543e+04 -1.23233e+05 3.05633e+04 -9.26693e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 5.21972e+01 2.09813e-04 DD step 219079999 load imb.: force 20.0% Step Time Lambda 219080000 4381600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12525e+03 1.17731e+04 1.79280e+01 6.59076e+01 -8.97553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43049e+04 -1.49635e+04 -1.24041e+05 3.08150e+04 -9.32264e+04 Temperature Pressure (bar) Constr. rmsd 3.01805e+02 7.92267e+01 1.96770e-04 DD step 219084999 load imb.: force 25.0% Step Time Lambda 219085000 4381700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06810e+03 1.17118e+04 2.66018e+01 4.41507e+01 -8.98268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36334e+04 -1.48622e+04 -1.23472e+05 3.04267e+04 -9.30450e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 -3.62644e+01 1.86506e-04 Writing checkpoint, step 219089805 at Wed Apr 8 17:52:38 2015 DD step 219089999 load imb.: force 21.5% Step Time Lambda 219090000 4381800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06442e+03 1.18582e+04 2.60306e+01 6.08894e+01 -8.91716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40116e+04 -1.51033e+04 -1.23277e+05 3.05806e+04 -9.26964e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 6.33822e+01 1.94014e-04 DD step 219094999 load imb.: force 22.6% Step Time Lambda 219095000 4381900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09344e+03 1.20619e+04 2.92196e+01 4.93422e+01 -8.92928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40020e+04 -1.50675e+04 -1.23128e+05 3.05055e+04 -9.26229e+04 Temperature Pressure (bar) Constr. rmsd 2.98775e+02 3.26857e+01 2.01266e-04 DD step 219099999 load imb.: force 17.4% Step Time Lambda 219100000 4382000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12342e+03 1.17418e+04 1.84808e+01 5.28477e+01 -8.94526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36396e+04 -1.50650e+04 -1.23221e+05 3.07766e+04 -9.24441e+04 Temperature Pressure (bar) Constr. rmsd 3.01429e+02 -4.07854e+01 1.96262e-04 DD step 219104999 load imb.: force 22.0% Step Time Lambda 219105000 4382100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09946e+03 1.16695e+04 2.67242e+01 7.46137e+01 -9.00124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39786e+04 -1.48145e+04 -1.23935e+05 3.07316e+04 -9.32037e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 -3.44993e+01 1.98329e-04 DD step 219109999 load imb.: force 25.0% Step Time Lambda 219110000 4382200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01993e+03 1.18064e+04 1.10593e+01 7.09609e+01 -8.95739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41386e+04 -1.49323e+04 -1.23736e+05 3.06139e+04 -9.31226e+04 Temperature Pressure (bar) Constr. rmsd 2.99835e+02 5.53230e+01 1.93661e-04 DD step 219114999 load imb.: force 21.3% Step Time Lambda 219115000 4382300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12884e+03 1.17714e+04 6.47605e+00 7.42956e+01 -8.91929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39378e+04 -1.49768e+04 -1.23127e+05 3.05149e+04 -9.26116e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 9.55487e+00 1.97881e-04 DD step 219119999 load imb.: force 23.1% Step Time Lambda 219120000 4382400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00102e+03 1.19039e+04 3.12258e+01 4.88976e+01 -8.94639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33881e+04 -1.49809e+04 -1.22848e+05 3.06274e+04 -9.22205e+04 Temperature Pressure (bar) Constr. rmsd 2.99968e+02 -6.81869e+01 1.94350e-04 DD step 219124999 load imb.: force 21.8% Step Time Lambda 219125000 4382500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08370e+03 1.20970e+04 2.56078e+01 8.18624e+01 -8.91383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46280e+04 -1.52336e+04 -1.23712e+05 3.07731e+04 -9.29387e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 -6.64319e+00 2.06047e-04 DD step 219129999 load imb.: force 21.3% Step Time Lambda 219130000 4382600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07708e+03 1.19203e+04 9.90972e+00 6.86928e+01 -8.88529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36451e+04 -1.49390e+04 -1.22361e+05 3.07621e+04 -9.15990e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 5.64180e+01 2.13478e-04 DD step 219134999 load imb.: force 25.9% Step Time Lambda 219135000 4382700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07232e+03 1.19937e+04 1.34869e+01 7.04733e+01 -8.97454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42140e+04 -1.49965e+04 -1.23806e+05 3.04773e+04 -9.33286e+04 Temperature Pressure (bar) Constr. rmsd 2.98498e+02 7.91002e+01 1.83148e-04 DD step 219139999 load imb.: force 23.1% Step Time Lambda 219140000 4382800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13143e+03 1.18539e+04 1.41308e+01 7.13754e+01 -8.89709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38328e+04 -1.49512e+04 -1.22684e+05 3.05243e+04 -9.21598e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 3.15961e+00 1.94834e-04 DD step 219144999 load imb.: force 18.4% Step Time Lambda 219145000 4382900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12401e+03 1.18736e+04 1.40266e+01 6.47978e+01 -8.94004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37436e+04 -1.50128e+04 -1.23080e+05 3.04448e+04 -9.26356e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 8.50391e+00 1.99005e-04 DD step 219149999 load imb.: force 23.9% Step Time Lambda 219150000 4383000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18742e+03 1.20573e+04 1.47179e+01 6.84867e+01 -8.94995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42123e+04 -1.51407e+04 -1.23525e+05 3.04254e+04 -9.30992e+04 Temperature Pressure (bar) Constr. rmsd 2.97989e+02 -4.19756e+00 1.94766e-04 DD step 219154999 load imb.: force 24.0% Step Time Lambda 219155000 4383100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98826e+03 1.17232e+04 1.43036e+01 4.66646e+01 -8.94185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30476e+04 -1.48764e+04 -1.22570e+05 3.06230e+04 -9.19471e+04 Temperature Pressure (bar) Constr. rmsd 2.99925e+02 -5.77886e+01 1.91577e-04 DD step 219159999 load imb.: force 22.4% Step Time Lambda 219160000 4383200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11172e+03 1.18867e+04 8.93079e+00 6.75322e+01 -8.92438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38066e+04 -1.49347e+04 -1.22910e+05 3.01676e+04 -9.27426e+04 Temperature Pressure (bar) Constr. rmsd 2.95465e+02 -2.50668e+01 1.95853e-04 DD step 219164999 load imb.: force 23.7% Step Time Lambda 219165000 4383300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99271e+03 1.18453e+04 5.62581e+00 5.58906e+01 -8.91183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42059e+04 -1.49272e+04 -1.23352e+05 3.05066e+04 -9.28453e+04 Temperature Pressure (bar) Constr. rmsd 2.98785e+02 3.60858e+01 1.99026e-04 DD step 219169999 load imb.: force 23.8% Step Time Lambda 219170000 4383400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94934e+03 1.18803e+04 1.85741e+01 5.85585e+01 -8.94099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43101e+04 -1.49508e+04 -1.23764e+05 3.02848e+04 -9.34793e+04 Temperature Pressure (bar) Constr. rmsd 2.96613e+02 6.33331e+01 2.04069e-04 DD step 219174999 load imb.: force 23.5% Step Time Lambda 219175000 4383500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97834e+03 1.17262e+04 2.43225e+01 5.18201e+01 -8.90769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40851e+04 -1.48619e+04 -1.23243e+05 3.05652e+04 -9.26781e+04 Temperature Pressure (bar) Constr. rmsd 2.99359e+02 3.36711e+00 1.94807e-04 DD step 219179999 load imb.: force 21.6% Step Time Lambda 219180000 4383600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03895e+03 1.19514e+04 3.12414e+01 6.06005e+01 -8.94424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41324e+04 -1.51269e+04 -1.23620e+05 3.06421e+04 -9.29774e+04 Temperature Pressure (bar) Constr. rmsd 3.00112e+02 5.96337e+01 1.87085e-04 DD step 219184999 load imb.: force 24.0% Step Time Lambda 219185000 4383700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15373e+03 1.19674e+04 1.94124e+01 6.33821e+01 -8.95344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46713e+04 -1.50464e+04 -1.24048e+05 3.07381e+04 -9.33101e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 4.49744e+01 1.87558e-04 DD step 219189999 load imb.: force 24.8% Step Time Lambda 219190000 4383800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19701e+03 1.19515e+04 1.68363e+01 5.48523e+01 -8.95495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48219e+04 -1.50950e+04 -1.24246e+05 3.01357e+04 -9.41104e+04 Temperature Pressure (bar) Constr. rmsd 2.95153e+02 7.45720e+00 1.92429e-04 DD step 219194999 load imb.: force 21.4% Step Time Lambda 219195000 4383900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06602e+03 1.18160e+04 2.89763e+01 5.79369e+01 -8.96679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43891e+04 -1.50788e+04 -1.24167e+05 3.13602e+04 -9.28066e+04 Temperature Pressure (bar) Constr. rmsd 3.07146e+02 -7.75760e+00 2.07526e-04 DD step 219199999 load imb.: force 23.6% Step Time Lambda 219200000 4384000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43635e+03 1.19020e+04 1.84040e+01 4.34471e+01 -8.94170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37979e+04 -1.49697e+04 -1.22784e+05 3.06037e+04 -9.21807e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -3.01311e+01 1.93453e-04 DD step 219204999 load imb.: force 21.1% Step Time Lambda 219205000 4384100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08778e+03 1.17979e+04 1.49188e+01 4.34015e+01 -8.90658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41395e+04 -1.51284e+04 -1.23390e+05 3.08758e+04 -9.25140e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 5.97904e-01 1.99954e-04 DD step 219209999 load imb.: force 21.0% Step Time Lambda 219210000 4384200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33527e+03 1.19159e+04 2.34697e+01 5.03509e+01 -8.93860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44631e+04 -1.51506e+04 -1.23675e+05 3.06709e+04 -9.30039e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 7.66823e+00 1.97631e-04 DD step 219214999 load imb.: force 20.7% Step Time Lambda 219215000 4384300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22717e+03 1.19100e+04 2.19065e+01 4.60441e+01 -8.92574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41664e+04 -1.49832e+04 -1.23202e+05 3.07950e+04 -9.24069e+04 Temperature Pressure (bar) Constr. rmsd 3.01609e+02 7.14161e+01 2.05282e-04 DD step 219219999 load imb.: force 21.5% Step Time Lambda 219220000 4384400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19481e+03 1.17754e+04 1.08318e+01 5.56093e+01 -8.92755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37546e+04 -1.50884e+04 -1.23082e+05 3.12113e+04 -9.18705e+04 Temperature Pressure (bar) Constr. rmsd 3.05687e+02 -7.95710e+01 1.95991e-04 DD step 219224999 load imb.: force 22.1% Step Time Lambda 219225000 4384500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04626e+03 1.20818e+04 1.40647e+01 6.00018e+01 -8.91568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42450e+04 -1.50843e+04 -1.23284e+05 3.07692e+04 -9.25148e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 7.83417e+01 2.06031e-04 DD step 219229999 load imb.: force 21.3% Step Time Lambda 219230000 4384600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98988e+03 1.18404e+04 2.74397e+01 6.33048e+01 -8.96527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47443e+04 -1.49071e+04 -1.24383e+05 3.05321e+04 -9.38510e+04 Temperature Pressure (bar) Constr. rmsd 2.99035e+02 5.44170e+01 1.96364e-04 DD step 219234999 load imb.: force 23.4% Step Time Lambda 219235000 4384700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02363e+03 1.17818e+04 1.23673e+01 6.32469e+01 -8.95983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44228e+04 -1.50704e+04 -1.24211e+05 3.07446e+04 -9.34660e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 -1.68530e+00 1.87608e-04 DD step 219239999 load imb.: force 20.2% Step Time Lambda 219240000 4384800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99556e+03 1.21209e+04 1.68261e+01 8.39972e+01 -8.95458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43340e+04 -1.50864e+04 -1.23749e+05 3.09273e+04 -9.28217e+04 Temperature Pressure (bar) Constr. rmsd 3.02905e+02 2.30961e+01 1.98281e-04 DD step 219244999 load imb.: force 21.9% Step Time Lambda 219245000 4384900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32415e+03 1.15921e+04 1.32805e+01 3.89252e+01 -8.91661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35451e+04 -1.50333e+04 -1.22776e+05 3.06600e+04 -9.21160e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -1.10790e+02 1.90901e-04 DD step 219249999 load imb.: force 23.8% Step Time Lambda 219250000 4385000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08003e+03 1.19230e+04 1.48706e+01 5.82635e+01 -8.96826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41597e+04 -1.50389e+04 -1.23805e+05 3.07306e+04 -9.30743e+04 Temperature Pressure (bar) Constr. rmsd 3.00979e+02 -2.88857e+00 1.98285e-04 DD step 219254999 load imb.: force 20.7% Step Time Lambda 219255000 4385100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97926e+03 1.19926e+04 1.08512e+01 5.86193e+01 -8.92586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38011e+04 -1.50141e+04 -1.23032e+05 3.04696e+04 -9.25629e+04 Temperature Pressure (bar) Constr. rmsd 2.98422e+02 -9.03199e+01 1.93440e-04 DD step 219259999 load imb.: force 23.9% Step Time Lambda 219260000 4385200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05828e+03 1.19765e+04 1.32173e+01 6.86746e+01 -8.96050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40408e+04 -1.50360e+04 -1.23565e+05 3.07544e+04 -9.28108e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 1.05599e+00 2.14000e-04 DD step 219264999 load imb.: force 25.3% Step Time Lambda 219265000 4385300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11005e+03 1.16640e+04 2.55463e+01 7.00785e+01 -8.97162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34566e+04 -1.50706e+04 -1.23374e+05 3.01018e+04 -9.32720e+04 Temperature Pressure (bar) Constr. rmsd 2.94820e+02 3.58254e+01 1.91224e-04 DD step 219269999 load imb.: force 21.6% Step Time Lambda 219270000 4385400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11094e+03 1.16423e+04 2.18647e+01 6.23117e+01 -8.93989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35554e+04 -1.50580e+04 -1.23175e+05 3.06958e+04 -9.24790e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 -4.86321e+01 1.89072e-04 DD step 219274999 load imb.: force 18.5% Step Time Lambda 219275000 4385500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01011e+03 1.19701e+04 1.46483e+01 6.02116e+01 -8.98229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36095e+04 -1.51058e+04 -1.23483e+05 3.01743e+04 -9.33089e+04 Temperature Pressure (bar) Constr. rmsd 2.95530e+02 -2.06451e+01 1.88451e-04 DD step 219279999 load imb.: force 21.8% Step Time Lambda 219280000 4385600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14068e+03 1.17652e+04 1.89173e+01 4.81756e+01 -8.89692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37850e+04 -1.51399e+04 -1.22921e+05 3.07951e+04 -9.21260e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 6.17012e+01 1.94377e-04 DD step 219284999 load imb.: force 19.7% Step Time Lambda 219285000 4385700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13480e+03 1.19407e+04 2.17619e+01 6.69262e+01 -8.89066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44394e+04 -1.50568e+04 -1.23239e+05 3.08321e+04 -9.24064e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 4.03260e+01 1.89948e-04 DD step 219289999 load imb.: force 21.7% Step Time Lambda 219290000 4385800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92391e+03 1.19428e+04 1.43119e+01 4.89607e+01 -8.91405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41148e+04 -1.50939e+04 -1.23419e+05 3.04769e+04 -9.29424e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 -1.57221e+01 1.95686e-04 DD step 219294999 load imb.: force 20.5% Step Time Lambda 219295000 4385900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98714e+03 1.19613e+04 3.25964e+01 5.63672e+01 -8.92823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37199e+04 -1.49205e+04 -1.22885e+05 3.05654e+04 -9.23199e+04 Temperature Pressure (bar) Constr. rmsd 2.99361e+02 -4.31665e+01 1.88295e-04 DD step 219299999 load imb.: force 23.9% Step Time Lambda 219300000 4386000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93547e+03 1.18033e+04 1.54726e+01 6.38566e+01 -8.91870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45742e+04 -1.49526e+04 -1.23896e+05 3.03822e+04 -9.35134e+04 Temperature Pressure (bar) Constr. rmsd 2.97567e+02 1.75900e+01 2.02148e-04 DD step 219304999 load imb.: force 20.3% Step Time Lambda 219305000 4386100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17373e+03 1.17378e+04 1.17186e+01 6.94277e+01 -8.95906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30059e+04 -1.48843e+04 -1.22488e+05 3.07355e+04 -9.17527e+04 Temperature Pressure (bar) Constr. rmsd 3.01027e+02 -1.47162e+02 1.97519e-04 DD step 219309999 load imb.: force 24.2% Step Time Lambda 219310000 4386200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10590e+03 1.19789e+04 2.22457e+01 7.24092e+01 -8.91092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38887e+04 -1.50495e+04 -1.22868e+05 3.07629e+04 -9.21050e+04 Temperature Pressure (bar) Constr. rmsd 3.01295e+02 -4.56812e+01 2.09684e-04 DD step 219314999 load imb.: force 21.3% Step Time Lambda 219315000 4386300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04486e+03 1.19948e+04 1.13542e+01 5.72493e+01 -8.89475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45253e+04 -1.50815e+04 -1.23446e+05 3.09267e+04 -9.25194e+04 Temperature Pressure (bar) Constr. rmsd 3.02899e+02 -2.06119e+01 1.97038e-04 DD step 219319999 load imb.: force 23.2% Step Time Lambda 219320000 4386400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15490e+03 1.20790e+04 3.25212e+01 4.66530e+01 -8.98833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46922e+04 -1.51728e+04 -1.24435e+05 3.03368e+04 -9.40984e+04 Temperature Pressure (bar) Constr. rmsd 2.97122e+02 -2.22776e+01 1.94316e-04 DD step 219324999 load imb.: force 21.6% Step Time Lambda 219325000 4386500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00369e+03 1.18139e+04 1.73345e+01 5.16584e+01 -8.90854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37517e+04 -1.50217e+04 -1.22972e+05 3.07090e+04 -9.22634e+04 Temperature Pressure (bar) Constr. rmsd 3.00767e+02 9.56715e+00 1.95465e-04 DD step 219329999 load imb.: force 21.7% Step Time Lambda 219330000 4386600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08848e+03 1.17640e+04 1.65314e+01 7.32677e+01 -8.96395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37243e+04 -1.49603e+04 -1.23382e+05 3.05622e+04 -9.28196e+04 Temperature Pressure (bar) Constr. rmsd 2.99329e+02 -1.44058e+01 1.97274e-04 DD step 219334999 load imb.: force 22.1% Step Time Lambda 219335000 4386700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22101e+03 1.16361e+04 1.48659e+01 5.20085e+01 -8.90995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39125e+04 -1.49739e+04 -1.23062e+05 3.05998e+04 -9.24621e+04 Temperature Pressure (bar) Constr. rmsd 2.99698e+02 8.40988e+01 1.99546e-04 DD step 219339999 load imb.: force 20.4% Step Time Lambda 219340000 4386800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94275e+03 1.20288e+04 1.97788e+01 6.80925e+01 -8.98061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.50283e+04 -1.23943e+05 3.06226e+04 -9.33207e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 -1.51254e+01 2.02255e-04 DD step 219344999 load imb.: force 24.2% Step Time Lambda 219345000 4386900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16733e+03 1.17627e+04 2.29395e+01 6.58455e+01 -9.02703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32015e+04 -1.50517e+04 -1.23505e+05 3.08765e+04 -9.26282e+04 Temperature Pressure (bar) Constr. rmsd 3.02408e+02 -9.97174e+01 1.98645e-04 DD step 219349999 load imb.: force 22.7% Step Time Lambda 219350000 4387000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06882e+03 1.17909e+04 1.67727e+01 5.36317e+01 -8.95695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40375e+04 -1.49886e+04 -1.23666e+05 3.02707e+04 -9.33949e+04 Temperature Pressure (bar) Constr. rmsd 2.96474e+02 4.62578e+01 2.04390e-04 DD step 219354999 load imb.: force 22.6% Step Time Lambda 219355000 4387100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01865e+03 1.16405e+04 1.08453e+01 6.04675e+01 -8.92836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35784e+04 -1.48705e+04 -1.23002e+05 3.08466e+04 -9.21555e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 9.96975e+01 2.02143e-04 DD step 219359999 load imb.: force 22.4% Step Time Lambda 219360000 4387200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11571e+03 1.19972e+04 2.29265e+01 6.08613e+01 -8.86786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44113e+04 -1.50356e+04 -1.22929e+05 3.07743e+04 -9.21546e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 1.00116e+02 2.12968e-04 DD step 219364999 load imb.: force 18.3% Step Time Lambda 219365000 4387300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28332e+03 1.19066e+04 3.78128e+01 5.85140e+01 -9.01117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38332e+04 -1.51146e+04 -1.23773e+05 3.07433e+04 -9.30300e+04 Temperature Pressure (bar) Constr. rmsd 3.01103e+02 4.55647e+01 1.89964e-04 DD step 219369999 load imb.: force 24.2% Step Time Lambda 219370000 4387400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05146e+03 1.18142e+04 1.16134e+01 4.39263e+01 -8.94950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37818e+04 -1.49938e+04 -1.23349e+05 3.11014e+04 -9.22479e+04 Temperature Pressure (bar) Constr. rmsd 3.04610e+02 8.52426e+01 1.92436e-04 DD step 219374999 load imb.: force 21.3% Step Time Lambda 219375000 4387500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14225e+03 1.19129e+04 2.13451e+01 5.86500e+01 -8.96684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40986e+04 -1.49727e+04 -1.23605e+05 3.03802e+04 -9.32245e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 -3.58789e+01 1.97787e-04 DD step 219379999 load imb.: force 22.5% Step Time Lambda 219380000 4387600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14465e+03 1.22252e+04 2.09412e+01 5.37097e+01 -8.94423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42101e+04 -1.50849e+04 -1.23293e+05 3.05518e+04 -9.27410e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 4.21566e+01 1.88668e-04 DD step 219384999 load imb.: force 21.3% Step Time Lambda 219385000 4387700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23210e+03 1.19453e+04 1.11040e+01 5.11746e+01 -8.92063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37380e+04 -1.49551e+04 -1.22660e+05 3.05090e+04 -9.21507e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 -2.89327e+01 1.90852e-04 DD step 219389999 load imb.: force 20.6% Step Time Lambda 219390000 4387800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13430e+03 1.19830e+04 1.63089e+01 5.79924e+01 -8.94884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39880e+04 -1.50734e+04 -1.23358e+05 3.05335e+04 -9.28247e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -8.03023e+01 1.86423e-04 DD step 219394999 load imb.: force 22.7% Step Time Lambda 219395000 4387900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08279e+03 1.17375e+04 6.65361e+00 5.71350e+01 -8.98040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30664e+04 -1.49154e+04 -1.22902e+05 3.05917e+04 -9.23100e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 4.95297e+00 1.93815e-04 DD step 219399999 load imb.: force 24.6% Step Time Lambda 219400000 4388000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90588e+03 1.20268e+04 2.59086e+01 4.76833e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41283e+04 -1.49353e+04 -1.23345e+05 3.03740e+04 -9.29706e+04 Temperature Pressure (bar) Constr. rmsd 2.97486e+02 -2.14663e+01 1.92668e-04 DD step 219404999 load imb.: force 20.9% Step Time Lambda 219405000 4388100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09323e+03 1.19738e+04 1.65429e+01 5.76170e+01 -9.00214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36800e+04 -1.50007e+04 -1.23561e+05 3.06095e+04 -9.29514e+04 Temperature Pressure (bar) Constr. rmsd 2.99793e+02 -7.29653e+01 1.96427e-04 DD step 219409999 load imb.: force 22.4% Step Time Lambda 219410000 4388200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12594e+03 1.20885e+04 1.24841e+01 4.98596e+01 -8.91322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41384e+04 -1.51427e+04 -1.23137e+05 3.08841e+04 -9.22524e+04 Temperature Pressure (bar) Constr. rmsd 3.02483e+02 1.14281e+01 2.01569e-04 DD step 219414999 load imb.: force 20.0% Step Time Lambda 219415000 4388300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88404e+03 1.17619e+04 2.04497e+01 5.94523e+01 -8.97538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36997e+04 -1.48920e+04 -1.23620e+05 3.04803e+04 -9.31394e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 1.88325e+01 1.97967e-04 DD step 219419999 load imb.: force 20.7% Step Time Lambda 219420000 4388400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09765e+03 1.19369e+04 1.10168e+01 4.84029e+01 -8.96375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40952e+04 -1.49322e+04 -1.23571e+05 3.07637e+04 -9.28072e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -1.56184e+01 2.00891e-04 DD step 219424999 load imb.: force 24.8% Step Time Lambda 219425000 4388500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06028e+03 1.19577e+04 1.51438e+01 6.59644e+01 -8.91939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39442e+04 -1.49370e+04 -1.22976e+05 3.13707e+04 -9.16054e+04 Temperature Pressure (bar) Constr. rmsd 3.07248e+02 8.10748e+00 2.03223e-04 DD step 219429999 load imb.: force 22.5% Step Time Lambda 219430000 4388600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98154e+03 1.18018e+04 1.24908e+01 5.76171e+01 -9.00812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35965e+04 -1.50491e+04 -1.23873e+05 3.09822e+04 -9.28911e+04 Temperature Pressure (bar) Constr. rmsd 3.03443e+02 8.05208e+00 1.90980e-04 DD step 219434999 load imb.: force 21.8% Step Time Lambda 219435000 4388700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05312e+03 1.19469e+04 1.41691e+01 7.17275e+01 -8.91937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39573e+04 -1.49162e+04 -1.22981e+05 3.05796e+04 -9.24017e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 -6.85931e+01 2.05626e-04 DD step 219439999 load imb.: force 22.3% Step Time Lambda 219440000 4388800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16254e+03 1.19752e+04 7.82858e+00 6.29264e+01 -8.93684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39965e+04 -1.51645e+04 -1.23321e+05 3.08759e+04 -9.24450e+04 Temperature Pressure (bar) Constr. rmsd 3.02402e+02 3.55258e+01 1.99450e-04 DD step 219444999 load imb.: force 24.1% Step Time Lambda 219445000 4388900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04278e+03 1.19135e+04 1.24663e+01 7.83132e+01 -8.89373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.51735e+04 -1.23172e+05 3.05911e+04 -9.25809e+04 Temperature Pressure (bar) Constr. rmsd 2.99613e+02 7.00836e+01 2.07789e-04 DD step 219449999 load imb.: force 25.8% Step Time Lambda 219450000 4389000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17558e+03 1.19476e+04 1.49985e+01 4.89367e+01 -8.97263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40285e+04 -1.50415e+04 -1.23609e+05 3.02783e+04 -9.33310e+04 Temperature Pressure (bar) Constr. rmsd 2.96549e+02 4.51658e+01 1.89287e-04 DD step 219454999 load imb.: force 25.6% Step Time Lambda 219455000 4389100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11286e+03 1.21985e+04 1.74002e+01 5.26771e+01 -8.99524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41196e+04 -1.50943e+04 -1.23785e+05 3.08089e+04 -9.29759e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 -4.01581e+01 2.03762e-04 DD step 219459999 load imb.: force 23.5% Step Time Lambda 219460000 4389200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05623e+03 1.18960e+04 1.71332e+01 5.19016e+01 -8.91570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42254e+04 -1.50382e+04 -1.23399e+05 3.07573e+04 -9.26419e+04 Temperature Pressure (bar) Constr. rmsd 3.01240e+02 4.61968e+01 1.84283e-04 DD step 219464999 load imb.: force 21.9% Step Time Lambda 219465000 4389300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01594e+03 1.17963e+04 5.96151e+00 7.16669e+01 -8.89803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39067e+04 -1.48490e+04 -1.22846e+05 3.08534e+04 -9.19927e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 3.92986e+01 1.97889e-04 DD step 219469999 load imb.: force 23.2% Step Time Lambda 219470000 4389400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14093e+03 1.19432e+04 1.11275e+01 5.37248e+01 -8.87255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41478e+04 -1.50856e+04 -1.22810e+05 3.06479e+04 -9.21621e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -2.49805e+01 2.01611e-04 DD step 219474999 load imb.: force 23.4% Step Time Lambda 219475000 4389500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97671e+03 1.17789e+04 2.10098e+01 5.49286e+01 -8.94756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41083e+04 -1.50275e+04 -1.23780e+05 3.06883e+04 -9.30916e+04 Temperature Pressure (bar) Constr. rmsd 3.00564e+02 -3.16140e+01 1.96154e-04 DD step 219479999 load imb.: force 22.6% Step Time Lambda 219480000 4389600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00932e+03 1.18365e+04 2.43861e+01 4.08298e+01 -8.91883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40516e+04 -1.49346e+04 -1.23263e+05 3.08363e+04 -9.24271e+04 Temperature Pressure (bar) Constr. rmsd 3.02014e+02 1.03002e+02 1.87915e-04 DD step 219484999 load imb.: force 23.4% Step Time Lambda 219485000 4389700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05531e+03 1.18945e+04 1.87396e+01 4.73707e+01 -8.96594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39878e+04 -1.51012e+04 -1.23732e+05 3.03791e+04 -9.33534e+04 Temperature Pressure (bar) Constr. rmsd 2.97536e+02 4.35012e+01 1.96459e-04 DD step 219489999 load imb.: force 21.7% Step Time Lambda 219490000 4389800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07728e+03 1.18366e+04 1.47433e+01 7.55420e+01 -8.91270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39768e+04 -1.49810e+04 -1.23081e+05 3.05576e+04 -9.25230e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -3.74093e+01 2.04593e-04 DD step 219494999 load imb.: force 19.7% Step Time Lambda 219495000 4389900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83763e+03 1.17172e+04 2.58896e+01 7.53376e+01 -8.94725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38620e+04 -1.47797e+04 -1.23458e+05 3.08237e+04 -9.26344e+04 Temperature Pressure (bar) Constr. rmsd 3.01891e+02 2.08355e+01 1.89906e-04 DD step 219499999 load imb.: force 21.3% Step Time Lambda 219500000 4390000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03540e+03 1.18494e+04 2.63653e+01 5.87230e+01 -8.93704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47810e+04 -1.50139e+04 -1.24195e+05 3.09272e+04 -9.32683e+04 Temperature Pressure (bar) Constr. rmsd 3.02904e+02 7.50843e+00 2.02776e-04 DD step 219504999 load imb.: force 21.0% Step Time Lambda 219505000 4390100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88898e+03 1.19809e+04 2.07335e+01 5.81811e+01 -8.97702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41914e+04 -1.50422e+04 -1.24055e+05 3.06494e+04 -9.34055e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 -9.78673e+01 1.99121e-04 DD step 219509999 load imb.: force 23.0% Step Time Lambda 219510000 4390200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11362e+03 1.18256e+04 2.36321e+01 3.67501e+01 -8.94724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40312e+04 -1.51543e+04 -1.23658e+05 3.04096e+04 -9.32486e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 -6.90835e+01 1.95196e-04 DD step 219514999 load imb.: force 20.6% Step Time Lambda 219515000 4390300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05437e+03 1.18201e+04 2.49012e+01 6.11526e+01 -8.97279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35170e+04 -1.48697e+04 -1.23154e+05 3.04298e+04 -9.27243e+04 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 -7.76146e+01 1.83784e-04 DD step 219519999 load imb.: force 22.3% Step Time Lambda 219520000 4390400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32602e+03 1.19009e+04 1.56301e+01 6.23914e+01 -8.95920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40254e+04 -1.51090e+04 -1.23421e+05 3.06181e+04 -9.28033e+04 Temperature Pressure (bar) Constr. rmsd 2.99877e+02 5.58855e+01 1.97262e-04 DD step 219524999 load imb.: force 22.0% Step Time Lambda 219525000 4390500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90158e+03 1.16572e+04 2.75608e+01 6.74197e+01 -8.91997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38561e+04 -1.48629e+04 -1.23265e+05 3.09979e+04 -9.22671e+04 Temperature Pressure (bar) Constr. rmsd 3.03597e+02 5.34450e+01 1.81299e-04 DD step 219529999 load imb.: force 24.2% Step Time Lambda 219530000 4390600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98358e+03 1.21111e+04 7.85645e+00 6.17534e+01 -8.98897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46502e+04 -1.51504e+04 -1.24526e+05 3.07436e+04 -9.37824e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 4.19005e+01 1.84832e-04 DD step 219534999 load imb.: force 22.0% Step Time Lambda 219535000 4390700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13387e+03 1.19532e+04 2.45292e+01 5.25180e+01 -8.93836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41470e+04 -1.51583e+04 -1.23525e+05 3.04554e+04 -9.30694e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 -1.06791e+01 1.95056e-04 DD step 219539999 load imb.: force 21.4% Step Time Lambda 219540000 4390800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22141e+03 1.20070e+04 3.53144e+01 5.42966e+01 -8.91950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36193e+04 -1.51437e+04 -1.22640e+05 3.05814e+04 -9.20586e+04 Temperature Pressure (bar) Constr. rmsd 2.99518e+02 6.68381e+01 1.98001e-04 DD step 219544999 load imb.: force 22.4% Step Time Lambda 219545000 4390900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90506e+03 1.19702e+04 1.12501e+01 6.14176e+01 -8.86945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44287e+04 -1.51623e+04 -1.23338e+05 3.10124e+04 -9.23251e+04 Temperature Pressure (bar) Constr. rmsd 3.03739e+02 -7.32151e+00 2.08291e-04 Writing checkpoint, step 219547295 at Wed Apr 8 18:07:38 2015 DD step 219549999 load imb.: force 24.4% Step Time Lambda 219550000 4391000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12273e+03 1.19709e+04 1.45882e+01 8.43861e+01 -8.97831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33312e+04 -1.49668e+04 -1.22888e+05 3.06470e+04 -9.22414e+04 Temperature Pressure (bar) Constr. rmsd 3.00160e+02 -1.37325e+02 1.94893e-04 DD step 219554999 load imb.: force 24.2% Step Time Lambda 219555000 4391100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13600e+03 1.18475e+04 8.54452e+00 6.40325e+01 -8.90353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38902e+04 -1.49938e+04 -1.22863e+05 3.09749e+04 -9.18882e+04 Temperature Pressure (bar) Constr. rmsd 3.03372e+02 -8.47595e+01 1.93876e-04 DD step 219559999 load imb.: force 20.8% Step Time Lambda 219560000 4391200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32114e+03 1.17984e+04 2.11503e+01 8.77248e+01 -8.98298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39246e+04 -1.50228e+04 -1.23549e+05 3.05764e+04 -9.29724e+04 Temperature Pressure (bar) Constr. rmsd 2.99469e+02 4.82295e+01 1.91254e-04 DD step 219564999 load imb.: force 20.9% Step Time Lambda 219565000 4391300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13979e+03 1.19166e+04 8.08536e+00 4.36217e+01 -8.97176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39196e+04 -1.49954e+04 -1.23525e+05 3.08825e+04 -9.26420e+04 Temperature Pressure (bar) Constr. rmsd 3.02467e+02 -3.76236e+00 2.02359e-04 DD step 219569999 load imb.: force 19.9% Step Time Lambda 219570000 4391400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11006e+03 1.19973e+04 1.04904e+01 5.18933e+01 -8.94391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38317e+04 -1.49713e+04 -1.23072e+05 3.10080e+04 -9.20644e+04 Temperature Pressure (bar) Constr. rmsd 3.03696e+02 5.59548e+01 2.03068e-04 DD step 219574999 load imb.: force 24.7% Step Time Lambda 219575000 4391500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03838e+03 1.17234e+04 1.49534e+01 6.51540e+01 -8.95192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34568e+04 -1.49858e+04 -1.23120e+05 3.05853e+04 -9.25346e+04 Temperature Pressure (bar) Constr. rmsd 2.99555e+02 -1.17945e+01 2.03517e-04 DD step 219579999 load imb.: force 20.7% Step Time Lambda 219580000 4391600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17073e+03 1.18134e+04 1.00766e+01 6.08120e+01 -8.88778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37211e+04 -1.50821e+04 -1.22626e+05 3.09465e+04 -9.16796e+04 Temperature Pressure (bar) Constr. rmsd 3.03093e+02 3.77161e+01 1.97991e-04 DD step 219584999 load imb.: force 21.5% Step Time Lambda 219585000 4391700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22053e+03 1.19198e+04 1.98876e+01 6.06165e+01 -8.94259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38792e+04 -1.51532e+04 -1.23237e+05 3.07637e+04 -9.24738e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -1.05837e+01 2.06967e-04 DD step 219589999 load imb.: force 21.6% Step Time Lambda 219590000 4391800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04652e+03 1.21035e+04 1.51524e+01 6.14857e+01 -8.95447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43068e+04 -1.51975e+04 -1.23822e+05 3.12325e+04 -9.25899e+04 Temperature Pressure (bar) Constr. rmsd 3.05894e+02 7.12951e+01 1.99632e-04 DD step 219594999 load imb.: force 20.6% Step Time Lambda 219595000 4391900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08554e+03 1.21195e+04 1.50023e+01 6.39657e+01 -8.94520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42775e+04 -1.51203e+04 -1.23566e+05 3.06698e+04 -9.28961e+04 Temperature Pressure (bar) Constr. rmsd 3.00384e+02 9.15490e+00 1.94456e-04 DD step 219599999 load imb.: force 21.2% Step Time Lambda 219600000 4392000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08746e+03 1.18263e+04 2.49396e+01 4.66825e+01 -8.96805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39899e+04 -1.50240e+04 -1.23709e+05 3.07315e+04 -9.29776e+04 Temperature Pressure (bar) Constr. rmsd 3.00987e+02 8.20610e+01 1.99136e-04 DD step 219604999 load imb.: force 23.4% Step Time Lambda 219605000 4392100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09401e+03 1.17857e+04 1.76880e+01 3.78715e+01 -8.92782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37032e+04 -1.50790e+04 -1.23125e+05 3.08251e+04 -9.23000e+04 Temperature Pressure (bar) Constr. rmsd 3.01904e+02 6.35749e+01 2.02832e-04 DD step 219609999 load imb.: force 19.8% Step Time Lambda 219610000 4392200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99675e+03 1.17278e+04 1.37769e+01 6.74674e+01 -8.88920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34849e+04 -1.50334e+04 -1.22605e+05 3.08391e+04 -9.17654e+04 Temperature Pressure (bar) Constr. rmsd 3.02041e+02 2.43987e+01 1.92526e-04 DD step 219614999 load imb.: force 20.0% Step Time Lambda 219615000 4392300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23904e+03 1.20296e+04 1.60427e+01 4.49925e+01 -8.96094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41647e+04 -1.51781e+04 -1.23622e+05 3.07187e+04 -9.29038e+04 Temperature Pressure (bar) Constr. rmsd 3.00862e+02 -3.74283e+01 2.01144e-04 DD step 219619999 load imb.: force 20.5% Step Time Lambda 219620000 4392400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07605e+03 1.19436e+04 1.26536e+01 5.92673e+01 -8.92965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42031e+04 -1.50792e+04 -1.23487e+05 3.07011e+04 -9.27860e+04 Temperature Pressure (bar) Constr. rmsd 3.00690e+02 7.15329e+00 1.90546e-04 DD step 219624999 load imb.: force 21.8% Step Time Lambda 219625000 4392500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97996e+03 1.18830e+04 2.28146e+01 7.09147e+01 -8.92111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36057e+04 -1.48405e+04 -1.22701e+05 3.04926e+04 -9.22080e+04 Temperature Pressure (bar) Constr. rmsd 2.98647e+02 4.41731e+01 1.98398e-04 DD step 219629999 load imb.: force 24.2% Step Time Lambda 219630000 4392600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93143e+03 1.18921e+04 1.70924e+01 5.42024e+01 -8.94102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34825e+04 -1.49255e+04 -1.22923e+05 3.06125e+04 -9.23108e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 8.48773e+01 1.98868e-04 DD step 219634999 load imb.: force 22.0% Step Time Lambda 219635000 4392700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95452e+03 1.18833e+04 2.15556e+01 5.91818e+01 -8.90640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44606e+04 -1.50134e+04 -1.23619e+05 3.07610e+04 -9.28584e+04 Temperature Pressure (bar) Constr. rmsd 3.01277e+02 9.12244e+01 1.90199e-04 DD step 219639999 load imb.: force 20.3% Step Time Lambda 219640000 4392800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10705e+03 1.18943e+04 1.00970e+01 7.38528e+01 -8.88924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41508e+04 -1.51041e+04 -1.23062e+05 3.06543e+04 -9.24078e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 -1.51088e+01 1.96784e-04 DD step 219644999 load imb.: force 21.5% Step Time Lambda 219645000 4392900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05365e+03 1.19238e+04 2.04934e+01 6.01880e+01 -9.01513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33956e+04 -1.49841e+04 -1.23473e+05 3.05668e+04 -9.29060e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 -6.27115e+01 2.09019e-04 DD step 219649999 load imb.: force 20.0% Step Time Lambda 219650000 4393000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10625e+03 1.17496e+04 2.00048e+01 5.30319e+01 -8.93497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32056e+04 -1.50123e+04 -1.22639e+05 3.07548e+04 -9.18839e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 -4.93199e+01 2.00028e-04 DD step 219654999 load imb.: force 19.5% Step Time Lambda 219655000 4393100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01021e+03 1.18236e+04 1.20699e+01 4.11091e+01 -8.90858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32781e+04 -1.47415e+04 -1.22218e+05 3.08240e+04 -9.13944e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 -5.67483e+01 2.03679e-04 DD step 219659999 load imb.: force 22.7% Step Time Lambda 219660000 4393200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16438e+03 1.16434e+04 2.51014e+01 5.45177e+01 -8.97737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31852e+04 -1.49449e+04 -1.23016e+05 3.07680e+04 -9.22485e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 9.03842e+01 2.01785e-04 DD step 219664999 load imb.: force 21.4% Step Time Lambda 219665000 4393300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10403e+03 1.18138e+04 1.36485e+01 5.73757e+01 -8.92932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39535e+04 -1.50019e+04 -1.23260e+05 3.04829e+04 -9.27768e+04 Temperature Pressure (bar) Constr. rmsd 2.98553e+02 3.94160e+01 2.02569e-04 DD step 219669999 load imb.: force 21.3% Step Time Lambda 219670000 4393400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31832e+03 1.19966e+04 1.57463e+01 5.74788e+01 -8.92267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43101e+04 -1.51682e+04 -1.23317e+05 3.05073e+04 -9.28095e+04 Temperature Pressure (bar) Constr. rmsd 2.98792e+02 1.05344e+02 1.92347e-04 DD step 219674999 load imb.: force 18.9% Step Time Lambda 219675000 4393500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99477e+03 1.18703e+04 2.90548e+01 7.47113e+01 -8.94430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36842e+04 -1.49518e+04 -1.23110e+05 3.06823e+04 -9.24278e+04 Temperature Pressure (bar) Constr. rmsd 3.00505e+02 -7.61208e+01 1.97519e-04 DD step 219679999 load imb.: force 24.3% Step Time Lambda 219680000 4393600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09883e+03 1.20426e+04 2.08423e+01 4.74802e+01 -8.96247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44543e+04 -1.51614e+04 -1.24031e+05 3.07207e+04 -9.33099e+04 Temperature Pressure (bar) Constr. rmsd 3.00882e+02 6.94340e+00 1.97270e-04 DD step 219684999 load imb.: force 20.5% Step Time Lambda 219685000 4393700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94892e+03 1.19701e+04 3.04269e+01 5.58664e+01 -8.93265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40162e+04 -1.51404e+04 -1.23478e+05 3.03759e+04 -9.31019e+04 Temperature Pressure (bar) Constr. rmsd 2.97505e+02 -5.31818e+01 1.97859e-04 DD step 219689999 load imb.: force 21.2% Step Time Lambda 219690000 4393800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10228e+03 1.18155e+04 1.88126e+01 4.45189e+01 -8.95900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42158e+04 -1.50401e+04 -1.23865e+05 3.05263e+04 -9.33384e+04 Temperature Pressure (bar) Constr. rmsd 2.98978e+02 -1.41600e+01 1.97375e-04 DD step 219694999 load imb.: force 23.5% Step Time Lambda 219695000 4393900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20180e+03 1.18496e+04 1.51337e+01 5.62729e+01 -8.94201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44618e+04 -1.50237e+04 -1.23783e+05 3.09108e+04 -9.28720e+04 Temperature Pressure (bar) Constr. rmsd 3.02744e+02 1.14742e+02 1.98249e-04 DD step 219699999 load imb.: force 23.6% Step Time Lambda 219700000 4394000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98905e+03 1.17447e+04 1.21239e+01 6.21587e+01 -8.93279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35812e+04 -1.50624e+04 -1.23163e+05 3.12370e+04 -9.19264e+04 Temperature Pressure (bar) Constr. rmsd 3.05938e+02 2.05264e+01 2.04996e-04 DD step 219704999 load imb.: force 23.4% Step Time Lambda 219705000 4394100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14647e+03 1.19259e+04 1.05375e+01 6.83672e+01 -8.91018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40578e+04 -1.50812e+04 -1.23089e+05 3.01680e+04 -9.29215e+04 Temperature Pressure (bar) Constr. rmsd 2.95469e+02 -5.18577e+01 1.90412e-04 DD step 219709999 load imb.: force 25.5% Step Time Lambda 219710000 4394200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94178e+03 1.19995e+04 2.06679e+01 6.36751e+01 -8.91467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43076e+04 -1.51212e+04 -1.23550e+05 3.08881e+04 -9.26620e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 -8.13681e+01 2.10427e-04 DD step 219714999 load imb.: force 22.5% Step Time Lambda 219715000 4394300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99060e+03 1.18387e+04 1.54511e+01 6.37428e+01 -8.95547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36141e+04 -1.49054e+04 -1.23166e+05 3.07777e+04 -9.23879e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 -3.11204e+01 1.95164e-04 DD step 219719999 load imb.: force 19.5% Step Time Lambda 219720000 4394400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03786e+03 1.17833e+04 9.60440e+00 6.91521e+01 -8.94744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38274e+04 -1.49429e+04 -1.23345e+05 3.10576e+04 -9.22872e+04 Temperature Pressure (bar) Constr. rmsd 3.04181e+02 8.95504e+01 1.90490e-04 DD step 219724999 load imb.: force 19.5% Step Time Lambda 219725000 4394500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04066e+03 1.17997e+04 2.14288e+01 7.05004e+01 -8.93709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35976e+04 -1.48179e+04 -1.22854e+05 3.07519e+04 -9.21022e+04 Temperature Pressure (bar) Constr. rmsd 3.01188e+02 -3.96047e+01 2.06148e-04 DD step 219729999 load imb.: force 26.2% Step Time Lambda 219730000 4394600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87466e+03 1.18181e+04 1.22639e+01 6.51688e+01 -8.84348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40752e+04 -1.49007e+04 -1.22640e+05 3.03132e+04 -9.23272e+04 Temperature Pressure (bar) Constr. rmsd 2.96891e+02 4.98652e+01 1.96221e-04 DD step 219734999 load imb.: force 20.2% Step Time Lambda 219735000 4394700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11432e+03 1.19249e+04 2.42623e+01 6.16242e+01 -8.92272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44866e+04 -1.51382e+04 -1.23727e+05 3.04770e+04 -9.32499e+04 Temperature Pressure (bar) Constr. rmsd 2.98495e+02 -5.91354e-02 2.01627e-04 DD step 219739999 load imb.: force 20.9% Step Time Lambda 219740000 4394800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04412e+03 1.19691e+04 1.65921e+01 4.78727e+01 -8.93453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37550e+04 -1.50245e+04 -1.23047e+05 3.03132e+04 -9.27339e+04 Temperature Pressure (bar) Constr. rmsd 2.96891e+02 -9.26527e+00 1.94726e-04 DD step 219744999 load imb.: force 21.4% Step Time Lambda 219745000 4394900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11770e+03 1.17755e+04 1.50472e+01 8.22817e+01 -8.94168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39631e+04 -1.51085e+04 -1.23498e+05 3.06019e+04 -9.28959e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 -2.82181e+01 1.94649e-04 DD step 219749999 load imb.: force 20.7% Step Time Lambda 219750000 4395000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07625e+03 1.18804e+04 3.64723e+01 6.70867e+01 -8.91103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39662e+04 -1.48897e+04 -1.22906e+05 3.09220e+04 -9.19840e+04 Temperature Pressure (bar) Constr. rmsd 3.02853e+02 8.02590e+01 2.01614e-04 DD step 219754999 load imb.: force 21.7% Step Time Lambda 219755000 4395100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01882e+03 1.18870e+04 2.23121e+01 7.06516e+01 -8.97365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35858e+04 -1.49249e+04 -1.23248e+05 3.02784e+04 -9.29700e+04 Temperature Pressure (bar) Constr. rmsd 2.96550e+02 -8.78662e+00 1.81110e-04 DD step 219759999 load imb.: force 21.7% Step Time Lambda 219760000 4395200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99521e+03 1.18891e+04 1.15562e+01 6.84572e+01 -8.93120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40347e+04 -1.50145e+04 -1.23397e+05 3.06062e+04 -9.27906e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 -4.23105e+01 2.03353e-04 DD step 219764999 load imb.: force 23.4% Step Time Lambda 219765000 4395300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95229e+03 1.18627e+04 1.36874e+01 6.69324e+01 -8.90301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37867e+04 -1.50666e+04 -1.22988e+05 3.09306e+04 -9.20572e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 1.62464e+01 1.87205e-04 DD step 219769999 load imb.: force 22.6% Step Time Lambda 219770000 4395400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03185e+03 1.16816e+04 3.15499e+01 6.84403e+01 -8.96310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31937e+04 -1.49131e+04 -1.22924e+05 3.03976e+04 -9.25269e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -3.38527e+01 2.00165e-04 DD step 219774999 load imb.: force 19.9% Step Time Lambda 219775000 4395500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21017e+03 1.21659e+04 3.77402e+01 6.56041e+01 -8.93950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42494e+04 -1.51272e+04 -1.23292e+05 3.13019e+04 -9.19903e+04 Temperature Pressure (bar) Constr. rmsd 3.06574e+02 -6.11499e+01 2.15776e-04 DD step 219779999 load imb.: force 23.7% Step Time Lambda 219780000 4395600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83566e+03 1.18924e+04 1.07422e+01 5.49838e+01 -8.88548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39930e+04 -1.48694e+04 -1.22923e+05 3.03557e+04 -9.25677e+04 Temperature Pressure (bar) Constr. rmsd 2.97307e+02 -3.58266e+01 1.92562e-04 DD step 219784999 load imb.: force 21.1% Step Time Lambda 219785000 4395700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21478e+03 1.21116e+04 2.42777e+01 6.09302e+01 -8.92894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42903e+04 -1.50436e+04 -1.23212e+05 3.05153e+04 -9.26963e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 -8.89222e+00 1.97532e-04 DD step 219789999 load imb.: force 22.9% Step Time Lambda 219790000 4395800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11887e+03 1.19274e+04 1.14027e+01 6.14528e+01 -8.94495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44780e+04 -1.50233e+04 -1.23832e+05 3.01576e+04 -9.36741e+04 Temperature Pressure (bar) Constr. rmsd 2.95367e+02 -3.73942e+01 1.92680e-04 DD step 219794999 load imb.: force 22.5% Step Time Lambda 219795000 4395900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19156e+03 1.17816e+04 1.61061e+01 4.77561e+01 -8.95883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39405e+04 -1.49600e+04 -1.23452e+05 3.04337e+04 -9.30181e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 -1.19932e+01 2.00746e-04 DD step 219799999 load imb.: force 21.7% Step Time Lambda 219800000 4396000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05356e+03 1.20016e+04 1.87992e+01 6.14131e+01 -8.91454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42650e+04 -1.51315e+04 -1.23406e+05 3.08729e+04 -9.25336e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 2.75090e+01 1.90798e-04 DD step 219804999 load imb.: force 22.5% Step Time Lambda 219805000 4396100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19919e+03 1.19523e+04 1.13946e+01 6.99476e+01 -8.91692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37177e+04 -1.50024e+04 -1.22657e+05 3.07969e+04 -9.18597e+04 Temperature Pressure (bar) Constr. rmsd 3.01628e+02 3.43184e+01 1.94592e-04 DD step 219809999 load imb.: force 22.9% Step Time Lambda 219810000 4396200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13980e+03 1.17501e+04 3.33846e+01 6.12058e+01 -8.90191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41122e+04 -1.48890e+04 -1.23036e+05 3.06720e+04 -9.23637e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 2.82310e+01 2.00373e-04 DD step 219814999 load imb.: force 22.3% Step Time Lambda 219815000 4396300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09857e+03 1.18818e+04 1.21248e+01 5.91018e+01 -8.91003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40867e+04 -1.49232e+04 -1.23059e+05 3.07145e+04 -9.23441e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 -3.64474e+01 2.02821e-04 DD step 219819999 load imb.: force 20.4% Step Time Lambda 219820000 4396400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96647e+03 1.16378e+04 1.52757e+01 5.48295e+01 -8.99121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37569e+04 -1.49464e+04 -1.23941e+05 3.05633e+04 -9.33777e+04 Temperature Pressure (bar) Constr. rmsd 2.99340e+02 -1.21177e+02 1.98192e-04 DD step 219824999 load imb.: force 23.3% Step Time Lambda 219825000 4396500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14205e+03 1.20759e+04 1.67742e+01 6.32391e+01 -8.89672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39178e+04 -1.51802e+04 -1.22767e+05 3.06819e+04 -9.20854e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 -1.11463e+01 1.96777e-04 DD step 219829999 load imb.: force 25.0% Step Time Lambda 219830000 4396600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97167e+03 1.18455e+04 3.05833e+01 5.77127e+01 -8.92830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33586e+04 -1.49911e+04 -1.22727e+05 3.08767e+04 -9.18506e+04 Temperature Pressure (bar) Constr. rmsd 3.02410e+02 -2.78575e+01 1.98501e-04 DD step 219834999 load imb.: force 22.7% Step Time Lambda 219835000 4396700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20398e+03 1.17322e+04 1.28255e+01 5.69798e+01 -8.90577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33251e+04 -1.49357e+04 -1.22313e+05 3.06681e+04 -9.16445e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -2.23489e+01 1.92606e-04 DD step 219839999 load imb.: force 24.3% Step Time Lambda 219840000 4396800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26623e+03 1.18138e+04 1.36293e+01 5.32213e+01 -8.94090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37697e+04 -1.49649e+04 -1.22997e+05 3.04598e+04 -9.25370e+04 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 -2.90741e+01 1.94318e-04 DD step 219844999 load imb.: force 25.9% Step Time Lambda 219845000 4396900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86192e+03 1.21049e+04 1.17515e+01 3.52761e+01 -8.92231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39448e+04 -1.49356e+04 -1.23090e+05 3.02190e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.95968e+02 5.65385e+01 1.89454e-04 DD step 219849999 load imb.: force 21.5% Step Time Lambda 219850000 4397000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99416e+03 1.18802e+04 1.33308e+01 4.21444e+01 -8.91887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37023e+04 -1.49701e+04 -1.22931e+05 3.06459e+04 -9.22854e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 5.35862e+01 2.03994e-04 DD step 219854999 load imb.: force 18.8% Step Time Lambda 219855000 4397100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04417e+03 1.18976e+04 8.45058e+00 7.13199e+01 -8.86104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43343e+04 -1.48766e+04 -1.22800e+05 3.04908e+04 -9.23089e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 3.10350e+01 1.91106e-04 DD step 219859999 load imb.: force 19.7% Step Time Lambda 219860000 4397200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02850e+03 1.18640e+04 1.39774e+01 3.75738e+01 -8.93298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40158e+04 -1.49697e+04 -1.23371e+05 3.07985e+04 -9.25727e+04 Temperature Pressure (bar) Constr. rmsd 3.01644e+02 -1.35918e+01 2.05040e-04 DD step 219864999 load imb.: force 23.6% Step Time Lambda 219865000 4397300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75651e+03 1.20803e+04 2.43282e+01 6.70730e+01 -8.88644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41690e+04 -1.49490e+04 -1.23054e+05 3.13350e+04 -9.17191e+04 Temperature Pressure (bar) Constr. rmsd 3.06899e+02 1.92237e+01 1.98730e-04 DD step 219869999 load imb.: force 24.0% Step Time Lambda 219870000 4397400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96802e+03 1.20965e+04 1.32155e+01 4.01992e+01 -8.88785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38345e+04 -1.50772e+04 -1.22672e+05 3.08227e+04 -9.18496e+04 Temperature Pressure (bar) Constr. rmsd 3.01881e+02 -4.47677e+00 1.90020e-04 DD step 219874999 load imb.: force 23.4% Step Time Lambda 219875000 4397500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01015e+03 1.20417e+04 2.54820e+01 6.31686e+01 -8.89403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42529e+04 -1.50796e+04 -1.23132e+05 3.07774e+04 -9.23549e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 4.37276e+01 1.85188e-04 DD step 219879999 load imb.: force 21.8% Step Time Lambda 219880000 4397600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98545e+03 1.17862e+04 2.32674e+01 6.33187e+01 -8.91047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42353e+04 -1.49387e+04 -1.23420e+05 3.05558e+04 -9.28647e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 4.07793e+01 1.89481e-04 DD step 219884999 load imb.: force 25.1% Step Time Lambda 219885000 4397700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06083e+03 1.20191e+04 9.57527e+00 7.01964e+01 -8.95744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43566e+04 -1.51275e+04 -1.23899e+05 3.10012e+04 -9.28976e+04 Temperature Pressure (bar) Constr. rmsd 3.03630e+02 -4.78965e+01 2.00571e-04 DD step 219889999 load imb.: force 20.3% Step Time Lambda 219890000 4397800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95287e+03 1.21977e+04 7.59812e+00 5.28698e+01 -8.90597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46203e+04 -1.51359e+04 -1.23605e+05 3.05484e+04 -9.30564e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 -1.56720e+01 2.01076e-04 DD step 219894999 load imb.: force 22.3% Step Time Lambda 219895000 4397900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19619e+03 1.18302e+04 1.82626e+01 5.48200e+01 -8.99128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.49480e+04 -1.23500e+05 3.10239e+04 -9.24763e+04 Temperature Pressure (bar) Constr. rmsd 3.03851e+02 -9.03382e+01 2.09838e-04 DD step 219899999 load imb.: force 24.4% Step Time Lambda 219900000 4398000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08666e+03 1.19331e+04 1.65631e+01 5.79328e+01 -8.90630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42723e+04 -1.50596e+04 -1.23301e+05 3.07195e+04 -9.25811e+04 Temperature Pressure (bar) Constr. rmsd 3.00871e+02 1.86112e+01 2.05569e-04 DD step 219904999 load imb.: force 22.7% Step Time Lambda 219905000 4398100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28292e+03 1.18292e+04 1.58714e+01 5.45409e+01 -8.93156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36839e+04 -1.51036e+04 -1.22921e+05 3.06689e+04 -9.22518e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 -2.57794e+01 1.95259e-04 DD step 219909999 load imb.: force 21.4% Step Time Lambda 219910000 4398200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10532e+03 1.18261e+04 1.91131e+01 6.35666e+01 -8.90835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37807e+04 -1.49748e+04 -1.22825e+05 3.04611e+04 -9.23638e+04 Temperature Pressure (bar) Constr. rmsd 2.98340e+02 5.58853e+01 2.00044e-04 DD step 219914999 load imb.: force 25.0% Step Time Lambda 219915000 4398300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98018e+03 1.22452e+04 7.86597e+00 5.73996e+01 -8.86839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47578e+04 -1.49862e+04 -1.23137e+05 3.02578e+04 -9.28795e+04 Temperature Pressure (bar) Constr. rmsd 2.96348e+02 3.27593e+01 2.04558e-04 DD step 219919999 load imb.: force 24.8% Step Time Lambda 219920000 4398400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04026e+03 1.18767e+04 1.39408e+01 6.04646e+01 -8.85860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35614e+04 -1.49541e+04 -1.22110e+05 3.07245e+04 -9.13857e+04 Temperature Pressure (bar) Constr. rmsd 3.00919e+02 -4.22568e+01 2.01265e-04 DD step 219924999 load imb.: force 21.0% Step Time Lambda 219925000 4398500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16569e+03 1.19796e+04 1.67007e+01 7.28885e+01 -8.88593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38405e+04 -1.50688e+04 -1.22534e+05 3.02494e+04 -9.22844e+04 Temperature Pressure (bar) Constr. rmsd 2.96266e+02 -1.45795e+01 1.96620e-04 DD step 219929999 load imb.: force 20.6% Step Time Lambda 219930000 4398600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23683e+03 1.18274e+04 1.54176e+01 4.49556e+01 -8.91927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41323e+04 -1.50976e+04 -1.23298e+05 3.05494e+04 -9.27486e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 6.36880e+01 1.89787e-04 DD step 219934999 load imb.: force 20.0% Step Time Lambda 219935000 4398700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10662e+03 1.17455e+04 6.55929e+00 5.93248e+01 -8.96315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35976e+04 -1.50504e+04 -1.23361e+05 3.11279e+04 -9.22335e+04 Temperature Pressure (bar) Constr. rmsd 3.04870e+02 -2.63580e+00 1.92210e-04 DD step 219939999 load imb.: force 21.8% Step Time Lambda 219940000 4398800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39626e+03 1.21118e+04 1.59497e+01 5.92435e+01 -8.97669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38810e+04 -1.52514e+04 -1.23316e+05 3.00621e+04 -9.32539e+04 Temperature Pressure (bar) Constr. rmsd 2.94432e+02 -7.32325e+01 1.98362e-04 DD step 219944999 load imb.: force 23.5% Step Time Lambda 219945000 4398900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24172e+03 1.21132e+04 1.85245e+01 8.22564e+01 -8.90088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42596e+04 -1.52062e+04 -1.23019e+05 3.05827e+04 -9.24362e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 -7.99623e+00 1.83987e-04 DD step 219949999 load imb.: force 24.7% Step Time Lambda 219950000 4399000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95778e+03 1.17944e+04 2.22489e+01 5.31272e+01 -8.92745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39633e+04 -1.49740e+04 -1.23384e+05 3.05588e+04 -9.28255e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 -1.28852e+02 1.95135e-04 DD step 219954999 load imb.: force 21.9% Step Time Lambda 219955000 4399100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10411e+03 1.18775e+04 3.19241e+01 5.54776e+01 -8.89393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44264e+04 -1.50076e+04 -1.23304e+05 3.05516e+04 -9.27527e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 8.32931e+01 1.92180e-04 DD step 219959999 load imb.: force 24.2% Step Time Lambda 219960000 4399200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08100e+03 1.20790e+04 6.58165e+00 5.32912e+01 -8.88346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47784e+04 -1.51821e+04 -1.23575e+05 3.08286e+04 -9.27467e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 1.38819e+01 1.97478e-04 DD step 219964999 load imb.: force 19.0% Step Time Lambda 219965000 4399300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05490e+03 1.17951e+04 1.12898e+01 4.20356e+01 -8.92881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35870e+04 -1.48632e+04 -1.22835e+05 3.13524e+04 -9.14827e+04 Temperature Pressure (bar) Constr. rmsd 3.07069e+02 -1.69931e+01 1.94649e-04 DD step 219969999 load imb.: force 25.3% Step Time Lambda 219970000 4399400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02771e+03 1.18871e+04 1.79540e+01 4.20736e+01 -8.94413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40812e+04 -1.51116e+04 -1.23659e+05 3.05943e+04 -9.30650e+04 Temperature Pressure (bar) Constr. rmsd 2.99644e+02 -2.33952e+01 2.03514e-04 DD step 219974999 load imb.: force 24.3% Step Time Lambda 219975000 4399500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85972e+03 1.17559e+04 1.29214e+01 8.01215e+01 -8.97964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36373e+04 -1.48724e+04 -1.23598e+05 3.06282e+04 -9.29693e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 -1.19225e+01 1.92014e-04 DD step 219979999 load imb.: force 22.1% Step Time Lambda 219980000 4399600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07144e+03 1.20242e+04 1.82122e+01 4.50802e+01 -8.90414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.51679e+04 -1.22978e+05 3.09327e+04 -9.20448e+04 Temperature Pressure (bar) Constr. rmsd 3.02958e+02 7.12793e+01 2.00703e-04 DD step 219984999 load imb.: force 22.9% Step Time Lambda 219985000 4399700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17189e+03 1.18759e+04 1.87396e+01 4.93780e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39714e+04 -1.50268e+04 -1.23075e+05 3.05007e+04 -9.25739e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 5.73580e+01 2.06439e-04 DD step 219989999 load imb.: force 21.7% Step Time Lambda 219990000 4399800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04633e+03 1.20345e+04 1.04813e+01 5.48174e+01 -8.91581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38812e+04 -1.51478e+04 -1.23041e+05 3.01762e+04 -9.28648e+04 Temperature Pressure (bar) Constr. rmsd 2.95549e+02 5.87991e+01 1.93957e-04 DD step 219994999 load imb.: force 21.3% Step Time Lambda 219995000 4399900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11560e+03 1.19863e+04 1.27034e+01 5.55367e+01 -8.88192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40953e+04 -1.52476e+04 -1.22992e+05 3.09189e+04 -9.20730e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 -7.28791e+01 2.03280e-04 DD step 219999999 load imb.: force 23.8% Step Time Lambda 220000000 4400000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08562e+03 1.18444e+04 1.04155e+01 4.65469e+01 -8.90066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40842e+04 -1.50288e+04 -1.23133e+05 3.03516e+04 -9.27810e+04 Temperature Pressure (bar) Constr. rmsd 2.97267e+02 5.73715e+00 1.96332e-04 DD step 220004999 load imb.: force 24.9% Step Time Lambda 220005000 4400100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89319e+03 1.18288e+04 8.91661e+00 7.17769e+01 -8.95977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37400e+04 -1.49059e+04 -1.23441e+05 3.03427e+04 -9.30983e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 -8.13030e+01 1.91636e-04 Writing checkpoint, step 220005010 at Wed Apr 8 18:22:38 2015 DD step 220009999 load imb.: force 22.3% Step Time Lambda 220010000 4400200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94746e+03 1.22602e+04 2.13291e+01 4.80888e+01 -8.97999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41530e+04 -1.52123e+04 -1.23888e+05 3.03394e+04 -9.35488e+04 Temperature Pressure (bar) Constr. rmsd 2.97147e+02 -3.34834e+01 1.95001e-04 DD step 220014999 load imb.: force 23.3% Step Time Lambda 220015000 4400300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98052e+03 1.17770e+04 2.08584e+01 6.36467e+01 -8.89428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39123e+04 -1.48844e+04 -1.22897e+05 3.05904e+04 -9.23069e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 8.50403e-01 2.07862e-04 DD step 220019999 load imb.: force 19.6% Step Time Lambda 220020000 4400400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85388e+03 1.18292e+04 7.42136e+00 6.19597e+01 -8.89577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35205e+04 -1.50433e+04 -1.22769e+05 3.04638e+04 -9.23052e+04 Temperature Pressure (bar) Constr. rmsd 2.98366e+02 3.03504e+01 2.07294e-04 DD step 220024999 load imb.: force 23.0% Step Time Lambda 220025000 4400500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15854e+03 1.18581e+04 2.19499e+01 9.81188e+01 -8.91188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37763e+04 -1.50031e+04 -1.22762e+05 3.05740e+04 -9.21875e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 1.11103e+02 2.04488e-04 DD step 220029999 load imb.: force 20.8% Step Time Lambda 220030000 4400600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26289e+03 1.18375e+04 1.02576e+01 4.94219e+01 -8.94485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39295e+04 -1.52259e+04 -1.23444e+05 3.06820e+04 -9.27618e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 8.45110e+01 2.00418e-04 DD step 220034999 load imb.: force 23.8% Step Time Lambda 220035000 4400700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30617e+03 1.17346e+04 2.27649e+01 6.04581e+01 -8.91909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36828e+04 -1.49745e+04 -1.22724e+05 3.05267e+04 -9.21974e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 -8.06449e+00 1.89158e-04 DD step 220039999 load imb.: force 22.0% Step Time Lambda 220040000 4400800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09976e+03 1.19453e+04 1.71451e+01 7.24758e+01 -8.90943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45439e+04 -1.51327e+04 -1.23636e+05 3.10247e+04 -9.26115e+04 Temperature Pressure (bar) Constr. rmsd 3.03859e+02 3.69158e+01 1.85324e-04 DD step 220044999 load imb.: force 22.8% Step Time Lambda 220045000 4400900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06884e+03 1.20553e+04 1.07981e+01 5.27144e+01 -8.98005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36601e+04 -1.50725e+04 -1.23346e+05 3.03886e+04 -9.29569e+04 Temperature Pressure (bar) Constr. rmsd 2.97630e+02 1.59203e+01 1.93705e-04 DD step 220049999 load imb.: force 20.9% Step Time Lambda 220050000 4401000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06795e+03 1.18896e+04 1.11650e+01 6.17890e+01 -8.96618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36294e+04 -1.50620e+04 -1.23323e+05 3.04862e+04 -9.28366e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 -9.93359e+01 1.99902e-04 DD step 220054999 load imb.: force 24.4% Step Time Lambda 220055000 4401100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13238e+03 1.18760e+04 2.24620e+01 6.55269e+01 -8.92737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38451e+04 -1.50147e+04 -1.23037e+05 3.05370e+04 -9.25001e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 3.85617e+01 2.05871e-04 DD step 220059999 load imb.: force 20.9% Step Time Lambda 220060000 4401200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03018e+03 1.18805e+04 2.41893e+01 5.13740e+01 -8.93229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36995e+04 -1.50358e+04 -1.23072e+05 3.10322e+04 -9.20397e+04 Temperature Pressure (bar) Constr. rmsd 3.03933e+02 -9.54368e+00 2.00187e-04 DD step 220064999 load imb.: force 19.4% Step Time Lambda 220065000 4401300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21592e+03 1.18172e+04 2.66141e+01 7.01072e+01 -8.97500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39458e+04 -1.50327e+04 -1.23599e+05 3.00921e+04 -9.35065e+04 Temperature Pressure (bar) Constr. rmsd 2.94725e+02 -6.85747e+01 2.01252e-04 DD step 220069999 load imb.: force 22.9% Step Time Lambda 220070000 4401400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80200e+03 1.20447e+04 2.29076e+01 6.36550e+01 -8.95247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38697e+04 -1.51594e+04 -1.23621e+05 3.12386e+04 -9.23819e+04 Temperature Pressure (bar) Constr. rmsd 3.05954e+02 -2.10257e+01 1.96696e-04 DD step 220074999 load imb.: force 23.6% Step Time Lambda 220075000 4401500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06154e+03 1.21593e+04 1.95884e+01 6.43058e+01 -9.00274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41749e+04 -1.51473e+04 -1.24045e+05 3.07680e+04 -9.32768e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 1.17786e+01 1.99570e-04 DD step 220079999 load imb.: force 20.8% Step Time Lambda 220080000 4401600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93494e+03 1.18782e+04 2.31392e+01 5.05532e+01 -8.91736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40178e+04 -1.49602e+04 -1.23265e+05 3.05864e+04 -9.26783e+04 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 7.14324e+01 1.97283e-04 DD step 220084999 load imb.: force 23.8% Step Time Lambda 220085000 4401700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99271e+03 1.18701e+04 2.43648e+01 5.68455e+01 -8.90878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39582e+04 -1.51835e+04 -1.23285e+05 3.11351e+04 -9.21503e+04 Temperature Pressure (bar) Constr. rmsd 3.04940e+02 1.34322e+02 2.09875e-04 DD step 220089999 load imb.: force 20.7% Step Time Lambda 220090000 4401800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02155e+03 1.18647e+04 3.13338e+01 5.43966e+01 -8.93063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39868e+04 -1.49325e+04 -1.23254e+05 3.06522e+04 -9.26015e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 1.02751e+02 1.91036e-04 DD step 220094999 load imb.: force 24.5% Step Time Lambda 220095000 4401900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93935e+03 1.19515e+04 1.96501e+01 6.60725e+01 -8.93649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40967e+04 -1.49892e+04 -1.23474e+05 3.01701e+04 -9.33041e+04 Temperature Pressure (bar) Constr. rmsd 2.95490e+02 1.08395e+01 2.03622e-04 DD step 220099999 load imb.: force 20.9% Step Time Lambda 220100000 4402000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93306e+03 1.20153e+04 1.92937e+01 5.05869e+01 -8.92031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46667e+04 -1.51361e+04 -1.23988e+05 3.04153e+04 -9.35723e+04 Temperature Pressure (bar) Constr. rmsd 2.97890e+02 1.97410e+01 1.96424e-04 DD step 220104999 load imb.: force 21.3% Step Time Lambda 220105000 4402100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09605e+03 1.17473e+04 1.48771e+01 9.00299e+01 -8.96014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36976e+04 -1.49814e+04 -1.23332e+05 3.09264e+04 -9.24057e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 -6.42777e+01 2.01883e-04 DD step 220109999 load imb.: force 19.2% Step Time Lambda 220110000 4402200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19700e+03 1.19857e+04 1.79074e+01 5.76482e+01 -8.94509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38559e+04 -1.51279e+04 -1.23176e+05 3.01983e+04 -9.29782e+04 Temperature Pressure (bar) Constr. rmsd 2.95765e+02 -7.05410e+01 1.98555e-04 DD step 220114999 load imb.: force 18.6% Step Time Lambda 220115000 4402300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85200e+03 1.18659e+04 1.71300e+01 5.91287e+01 -8.90740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36670e+04 -1.50078e+04 -1.22955e+05 3.03527e+04 -9.26019e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 -3.57993e+01 1.92316e-04 DD step 220119999 load imb.: force 21.2% Step Time Lambda 220120000 4402400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24309e+03 1.21582e+04 8.62489e+00 4.97029e+01 -8.97044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44824e+04 -1.52331e+04 -1.23960e+05 3.02590e+04 -9.37013e+04 Temperature Pressure (bar) Constr. rmsd 2.96359e+02 3.76703e+01 1.88522e-04 DD step 220124999 load imb.: force 21.9% Step Time Lambda 220125000 4402500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97959e+03 1.19052e+04 1.29185e+01 6.87288e+01 -8.90052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40286e+04 -1.50305e+04 -1.23098e+05 3.08374e+04 -9.22605e+04 Temperature Pressure (bar) Constr. rmsd 3.02025e+02 9.82125e+01 2.08705e-04 DD step 220129999 load imb.: force 23.5% Step Time Lambda 220130000 4402600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01347e+03 1.21180e+04 1.57515e+01 7.21390e+01 -8.99041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43223e+04 -1.50857e+04 -1.24093e+05 3.08375e+04 -9.32553e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 -5.74774e+01 1.87489e-04 DD step 220134999 load imb.: force 22.2% Step Time Lambda 220135000 4402700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09135e+03 1.19873e+04 1.99581e+01 6.45646e+01 -8.89756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43563e+04 -1.51129e+04 -1.23282e+05 3.08827e+04 -9.23990e+04 Temperature Pressure (bar) Constr. rmsd 3.02468e+02 4.51716e+01 2.08162e-04 DD step 220139999 load imb.: force 23.4% Step Time Lambda 220140000 4402800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17455e+03 1.18490e+04 2.12115e+01 6.73694e+01 -8.87076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43839e+04 -1.50050e+04 -1.22984e+05 3.08319e+04 -9.21526e+04 Temperature Pressure (bar) Constr. rmsd 3.01971e+02 1.23405e+02 2.02016e-04 DD step 220144999 load imb.: force 22.3% Step Time Lambda 220145000 4402900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08542e+03 1.16744e+04 2.00673e+01 6.34043e+01 -8.97863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28783e+04 -1.48754e+04 -1.22697e+05 3.04126e+04 -9.22842e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 -4.28213e+01 1.92395e-04 DD step 220149999 load imb.: force 24.0% Step Time Lambda 220150000 4403000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11870e+03 1.16679e+04 1.63870e+01 5.36491e+01 -8.96361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35620e+04 -1.49490e+04 -1.23290e+05 3.06982e+04 -9.25922e+04 Temperature Pressure (bar) Constr. rmsd 3.00662e+02 -1.24186e+02 1.98735e-04 DD step 220154999 load imb.: force 22.5% Step Time Lambda 220155000 4403100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95358e+03 1.21319e+04 1.71373e+01 6.72201e+01 -8.94794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41819e+04 -1.51311e+04 -1.23622e+05 3.03652e+04 -9.32572e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 -2.58980e+00 1.92598e-04 DD step 220159999 load imb.: force 23.5% Step Time Lambda 220160000 4403200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99437e+03 1.16018e+04 2.48789e+01 4.89087e+01 -8.93628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32976e+04 -1.47531e+04 -1.22744e+05 3.06314e+04 -9.21121e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 -8.75765e+01 1.93196e-04 DD step 220164999 load imb.: force 21.0% Step Time Lambda 220165000 4403300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13766e+03 1.20594e+04 1.44246e+01 5.81133e+01 -8.95950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39318e+04 -1.51259e+04 -1.23383e+05 3.10586e+04 -9.23244e+04 Temperature Pressure (bar) Constr. rmsd 3.04191e+02 -1.24850e+01 2.02452e-04 DD step 220169999 load imb.: force 24.9% Step Time Lambda 220170000 4403400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29484e+03 1.21107e+04 8.60082e+00 4.31865e+01 -8.93160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38927e+04 -1.51878e+04 -1.22939e+05 3.03639e+04 -9.25752e+04 Temperature Pressure (bar) Constr. rmsd 2.97387e+02 -1.16835e+00 1.86957e-04 DD step 220174999 load imb.: force 20.4% Step Time Lambda 220175000 4403500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79362e+03 1.18593e+04 2.51060e+01 6.51807e+01 -8.92185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37463e+04 -1.48697e+04 -1.23091e+05 3.10115e+04 -9.20799e+04 Temperature Pressure (bar) Constr. rmsd 3.03730e+02 -3.22152e+01 1.88626e-04 DD step 220179999 load imb.: force 21.4% Step Time Lambda 220180000 4403600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14230e+03 1.20153e+04 2.04160e+01 7.04534e+01 -8.93677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38129e+04 -1.49423e+04 -1.22874e+05 3.04434e+04 -9.24311e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 -1.14641e+01 1.96900e-04 DD step 220184999 load imb.: force 22.7% Step Time Lambda 220185000 4403700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02750e+03 1.20907e+04 1.29320e+01 7.85152e+01 -8.97211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45652e+04 -1.51183e+04 -1.24195e+05 3.08954e+04 -9.32996e+04 Temperature Pressure (bar) Constr. rmsd 3.02593e+02 3.98919e+01 2.10320e-04 DD step 220189999 load imb.: force 24.3% Step Time Lambda 220190000 4403800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02851e+03 1.19565e+04 2.36662e+01 4.62180e+01 -8.93171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47892e+04 -1.51028e+04 -1.24154e+05 2.99054e+04 -9.42488e+04 Temperature Pressure (bar) Constr. rmsd 2.92897e+02 5.89830e+01 1.72914e-04 DD step 220194999 load imb.: force 22.3% Step Time Lambda 220195000 4403900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96118e+03 1.17635e+04 2.04390e+01 6.91521e+01 -8.91257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38755e+04 -1.50227e+04 -1.23210e+05 3.01843e+04 -9.30253e+04 Temperature Pressure (bar) Constr. rmsd 2.95628e+02 1.07249e+02 1.97647e-04 DD step 220199999 load imb.: force 21.7% Step Time Lambda 220200000 4404000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98039e+03 1.19625e+04 2.36392e+01 6.41436e+01 -8.92482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41335e+04 -1.49819e+04 -1.23333e+05 3.05122e+04 -9.28208e+04 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 -4.46750e+01 1.98285e-04 DD step 220204999 load imb.: force 23.4% Step Time Lambda 220205000 4404100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94079e+03 1.21471e+04 4.00531e+01 6.51101e+01 -8.88480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37950e+04 -1.51494e+04 -1.22599e+05 3.05816e+04 -9.20178e+04 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 8.22627e+00 1.98224e-04 DD step 220209999 load imb.: force 20.5% Step Time Lambda 220210000 4404200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96082e+03 1.17388e+04 2.33406e+01 4.72589e+01 -8.93465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32196e+04 -1.49554e+04 -1.22751e+05 3.05192e+04 -9.22321e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 -3.16493e+01 1.88160e-04 DD step 220214999 load imb.: force 24.2% Step Time Lambda 220215000 4404300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08513e+03 1.21524e+04 2.40835e+01 6.45905e+01 -8.94099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37833e+04 -1.50875e+04 -1.22954e+05 3.07255e+04 -9.22289e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -9.49420e+01 1.92242e-04 DD step 220219999 load imb.: force 21.3% Step Time Lambda 220220000 4404400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07431e+03 1.17904e+04 1.47508e+01 5.08685e+01 -8.95378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38198e+04 -1.49620e+04 -1.23389e+05 3.04948e+04 -9.28945e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 1.96733e+01 1.88614e-04 DD step 220224999 load imb.: force 22.0% Step Time Lambda 220225000 4404500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05275e+03 1.20056e+04 1.99238e+01 4.53744e+01 -8.93456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34184e+04 -1.51571e+04 -1.22797e+05 3.09524e+04 -9.18450e+04 Temperature Pressure (bar) Constr. rmsd 3.03151e+02 -6.91945e+00 2.00657e-04 DD step 220229999 load imb.: force 21.9% Step Time Lambda 220230000 4404600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18404e+03 1.21382e+04 1.61266e+01 4.38040e+01 -8.92666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41439e+04 -1.53417e+04 -1.23370e+05 3.07059e+04 -9.26641e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -1.11279e+02 2.13228e-04 DD step 220234999 load imb.: force 21.5% Step Time Lambda 220235000 4404700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15302e+03 1.20740e+04 2.70475e+01 6.57960e+01 -8.91448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44916e+04 -1.51359e+04 -1.23452e+05 3.05901e+04 -9.28623e+04 Temperature Pressure (bar) Constr. rmsd 2.99602e+02 1.09709e+01 1.83541e-04 DD step 220239999 load imb.: force 20.1% Step Time Lambda 220240000 4404800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22609e+03 1.18760e+04 2.46554e+01 6.15330e+01 -8.93436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41970e+04 -1.51698e+04 -1.23522e+05 3.06425e+04 -9.28796e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 7.41598e+01 1.93315e-04 DD step 220244999 load imb.: force 24.2% Step Time Lambda 220245000 4404900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11946e+03 1.18191e+04 1.61617e+01 6.04608e+01 -8.91212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34998e+04 -1.50738e+04 -1.22679e+05 3.10158e+04 -9.16637e+04 Temperature Pressure (bar) Constr. rmsd 3.03772e+02 1.86418e+01 1.94158e-04 DD step 220249999 load imb.: force 20.0% Step Time Lambda 220250000 4405000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02949e+03 1.18585e+04 1.68839e+01 6.00860e+01 -8.94299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36447e+04 -1.50613e+04 -1.23171e+05 3.04023e+04 -9.27685e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 -1.55758e+02 1.98212e-04 DD step 220254999 load imb.: force 21.8% Step Time Lambda 220255000 4405100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99669e+03 1.21327e+04 1.03349e+01 5.89402e+01 -8.87151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42814e+04 -1.51230e+04 -1.22921e+05 3.07705e+04 -9.21503e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -2.56186e+01 1.89649e-04 DD step 220259999 load imb.: force 20.0% Step Time Lambda 220260000 4405200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11828e+03 1.19660e+04 2.07992e+01 5.35256e+01 -8.91569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42727e+04 -1.52284e+04 -1.23499e+05 3.04453e+04 -9.30540e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 -4.82388e+01 1.92959e-04 DD step 220264999 load imb.: force 20.4% Step Time Lambda 220265000 4405300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15460e+03 1.19495e+04 1.90760e+01 4.61450e+01 -8.95146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39874e+04 -1.50434e+04 -1.23376e+05 3.06514e+04 -9.27247e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 -1.70221e+01 1.94194e-04 DD step 220269999 load imb.: force 23.1% Step Time Lambda 220270000 4405400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27698e+03 1.20407e+04 1.19612e+01 4.82291e+01 -8.93619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40249e+04 -1.51261e+04 -1.23135e+05 3.03310e+04 -9.28041e+04 Temperature Pressure (bar) Constr. rmsd 2.97065e+02 -1.49560e+01 1.90078e-04 DD step 220274999 load imb.: force 23.2% Step Time Lambda 220275000 4405500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92906e+03 1.21349e+04 1.88882e+01 6.30047e+01 -8.97568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40652e+04 -1.50462e+04 -1.23722e+05 3.01989e+04 -9.35235e+04 Temperature Pressure (bar) Constr. rmsd 2.95771e+02 6.08122e+01 1.93089e-04 DD step 220279999 load imb.: force 21.8% Step Time Lambda 220280000 4405600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12668e+03 1.18471e+04 1.70429e+01 6.66090e+01 -8.94713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39193e+04 -1.50124e+04 -1.23346e+05 3.08935e+04 -9.24520e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 -8.11266e+01 1.96942e-04 DD step 220284999 load imb.: force 22.3% Step Time Lambda 220285000 4405700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11640e+03 1.18145e+04 2.94723e+01 5.01166e+01 -8.90893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39618e+04 -1.50343e+04 -1.23075e+05 3.08501e+04 -9.22249e+04 Temperature Pressure (bar) Constr. rmsd 3.02149e+02 -2.66947e+00 1.76067e-04 DD step 220289999 load imb.: force 17.9% Step Time Lambda 220290000 4405800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11931e+03 1.19616e+04 2.42589e+01 5.73059e+01 -8.97008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42167e+04 -1.51418e+04 -1.23897e+05 3.05992e+04 -9.32976e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -3.41140e+01 1.95015e-04 DD step 220294999 load imb.: force 21.0% Step Time Lambda 220295000 4405900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29040e+03 1.21500e+04 2.36398e+01 6.77675e+01 -8.94134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38885e+04 -1.51572e+04 -1.22927e+05 3.08269e+04 -9.21003e+04 Temperature Pressure (bar) Constr. rmsd 3.01922e+02 -5.56530e+00 2.04366e-04 DD step 220299999 load imb.: force 22.4% Step Time Lambda 220300000 4406000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18992e+03 1.18615e+04 1.75859e+01 5.13053e+01 -8.91325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37730e+04 -1.51035e+04 -1.22889e+05 3.04902e+04 -9.23984e+04 Temperature Pressure (bar) Constr. rmsd 2.98624e+02 -7.98700e+01 1.95084e-04 DD step 220304999 load imb.: force 22.5% Step Time Lambda 220305000 4406100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08955e+03 1.20378e+04 1.94056e+01 6.82447e+01 -8.89314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38988e+04 -1.50853e+04 -1.22701e+05 3.06389e+04 -9.20617e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 -1.45897e+01 1.98023e-04 DD step 220309999 load imb.: force 22.0% Step Time Lambda 220310000 4406200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13644e+03 1.19362e+04 1.92928e+01 5.80921e+01 -8.94465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42667e+04 -1.51001e+04 -1.23663e+05 3.02447e+04 -9.34185e+04 Temperature Pressure (bar) Constr. rmsd 2.96220e+02 -2.64914e+01 1.87668e-04 DD step 220314999 load imb.: force 24.2% Step Time Lambda 220315000 4406300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17857e+03 1.21819e+04 2.92329e+01 5.47725e+01 -8.96354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44349e+04 -1.52018e+04 -1.23828e+05 3.09984e+04 -9.28292e+04 Temperature Pressure (bar) Constr. rmsd 3.03601e+02 -5.24098e+01 2.05187e-04 DD step 220319999 load imb.: force 21.6% Step Time Lambda 220320000 4406400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91988e+03 1.19155e+04 3.64987e+01 4.94536e+01 -8.96913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38498e+04 -1.49958e+04 -1.23616e+05 3.00962e+04 -9.35193e+04 Temperature Pressure (bar) Constr. rmsd 2.94765e+02 4.34241e+00 1.92492e-04 DD step 220324999 load imb.: force 22.8% Step Time Lambda 220325000 4406500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96462e+03 1.16656e+04 1.18272e+01 5.24949e+01 -8.90351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36415e+04 -1.48110e+04 -1.22793e+05 3.07614e+04 -9.20317e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 6.10561e+01 1.96336e-04 DD step 220329999 load imb.: force 23.6% Step Time Lambda 220330000 4406600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91640e+03 1.18566e+04 2.15750e+01 7.35729e+01 -8.97320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33935e+04 -1.47910e+04 -1.23048e+05 3.08193e+04 -9.22290e+04 Temperature Pressure (bar) Constr. rmsd 3.01848e+02 -9.62773e+01 1.84706e-04 DD step 220334999 load imb.: force 23.1% Step Time Lambda 220335000 4406700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08977e+03 1.20260e+04 1.92815e+01 4.81595e+01 -8.92397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40127e+04 -1.50165e+04 -1.23086e+05 3.07057e+04 -9.23799e+04 Temperature Pressure (bar) Constr. rmsd 3.00735e+02 2.29067e+01 1.99552e-04 DD step 220339999 load imb.: force 21.3% Step Time Lambda 220340000 4406800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97477e+03 1.22266e+04 2.41664e+01 6.86315e+01 -8.95471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49613e+04 -1.53079e+04 -1.24522e+05 3.06104e+04 -9.39118e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 -2.11951e+01 1.93976e-04 DD step 220344999 load imb.: force 21.8% Step Time Lambda 220345000 4406900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81058e+03 1.21060e+04 1.24922e+01 4.48475e+01 -8.91511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44853e+04 -1.50531e+04 -1.23716e+05 3.08902e+04 -9.28254e+04 Temperature Pressure (bar) Constr. rmsd 3.02542e+02 4.63519e+01 2.09132e-04 DD step 220349999 load imb.: force 22.4% Step Time Lambda 220350000 4407000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08050e+03 1.17714e+04 2.46385e+01 6.48921e+01 -8.90428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40301e+04 -1.49809e+04 -1.23112e+05 3.08529e+04 -9.22594e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 -3.31231e+01 1.90456e-04 DD step 220354999 load imb.: force 20.9% Step Time Lambda 220355000 4407100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09948e+03 1.19769e+04 2.01438e+01 9.06292e+01 -8.94171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42610e+04 -1.50740e+04 -1.23565e+05 3.09204e+04 -9.26446e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 3.93573e+01 2.04616e-04 DD step 220359999 load imb.: force 22.2% Step Time Lambda 220360000 4407200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87616e+03 1.20328e+04 1.25372e+01 5.25639e+01 -8.87632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39789e+04 -1.50731e+04 -1.22841e+05 3.07599e+04 -9.20812e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 4.86060e+00 1.95919e-04 DD step 220364999 load imb.: force 26.0% Step Time Lambda 220365000 4407300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96449e+03 1.21903e+04 2.45632e+01 6.46345e+01 -8.88883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44531e+04 -1.50779e+04 -1.23175e+05 3.05055e+04 -9.26699e+04 Temperature Pressure (bar) Constr. rmsd 2.98774e+02 -2.11992e+01 1.95964e-04 DD step 220369999 load imb.: force 21.6% Step Time Lambda 220370000 4407400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22108e+03 1.21257e+04 1.40522e+01 8.78084e+01 -8.92570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39043e+04 -1.51050e+04 -1.22818e+05 3.02196e+04 -9.25981e+04 Temperature Pressure (bar) Constr. rmsd 2.95974e+02 3.58191e+01 1.83439e-04 DD step 220374999 load imb.: force 20.4% Step Time Lambda 220375000 4407500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08672e+03 1.17560e+04 1.33973e+01 7.00350e+01 -8.94627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37907e+04 -1.49025e+04 -1.23230e+05 3.07506e+04 -9.24791e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -6.30541e+00 1.86370e-04 DD step 220379999 load imb.: force 22.2% Step Time Lambda 220380000 4407600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92189e+03 1.18549e+04 1.41890e+01 6.62539e+01 -8.91812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36502e+04 -1.49452e+04 -1.22919e+05 3.01719e+04 -9.27475e+04 Temperature Pressure (bar) Constr. rmsd 2.95507e+02 -4.33192e+01 1.88162e-04 DD step 220384999 load imb.: force 21.7% Step Time Lambda 220385000 4407700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08636e+03 1.19730e+04 2.01011e+01 6.73260e+01 -8.96170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42796e+04 -1.50895e+04 -1.23839e+05 3.08479e+04 -9.29914e+04 Temperature Pressure (bar) Constr. rmsd 3.02128e+02 -8.63156e+01 1.92559e-04 DD step 220389999 load imb.: force 22.2% Step Time Lambda 220390000 4407800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95512e+03 1.18538e+04 1.39421e+01 8.38093e+01 -8.92252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37378e+04 -1.49803e+04 -1.23037e+05 3.08773e+04 -9.21592e+04 Temperature Pressure (bar) Constr. rmsd 3.02415e+02 8.10879e+01 1.97031e-04 DD step 220394999 load imb.: force 25.4% Step Time Lambda 220395000 4407900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06307e+03 1.18991e+04 2.60229e+01 4.45075e+01 -8.92509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43798e+04 -1.50305e+04 -1.23629e+05 3.05639e+04 -9.30647e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 1.44685e+01 2.02494e-04 DD step 220399999 load imb.: force 22.0% Step Time Lambda 220400000 4408000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11912e+03 1.17362e+04 3.16756e+01 7.52092e+01 -8.93606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37367e+04 -1.50721e+04 -1.23207e+05 3.05970e+04 -9.26102e+04 Temperature Pressure (bar) Constr. rmsd 2.99670e+02 4.96167e+01 2.16556e-04 DD step 220404999 load imb.: force 23.6% Step Time Lambda 220405000 4408100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13385e+03 1.20237e+04 1.55410e+01 4.99520e+01 -8.98051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39625e+04 -1.51258e+04 -1.23670e+05 3.05795e+04 -9.30908e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 -1.42738e+01 1.92926e-04 DD step 220409999 load imb.: force 23.0% Step Time Lambda 220410000 4408200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06285e+03 1.19255e+04 1.13992e+01 5.31452e+01 -9.00632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40933e+04 -1.50611e+04 -1.24165e+05 3.09689e+04 -9.31958e+04 Temperature Pressure (bar) Constr. rmsd 3.03313e+02 1.96460e+01 2.08932e-04 DD step 220414999 load imb.: force 25.7% Step Time Lambda 220415000 4408300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04883e+03 1.20941e+04 1.70799e+01 7.25854e+01 -8.95142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40529e+04 -1.51948e+04 -1.23529e+05 3.04917e+04 -9.30376e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -1.78890e+02 1.99783e-04 DD step 220419999 load imb.: force 20.8% Step Time Lambda 220420000 4408400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89383e+03 1.19389e+04 1.52321e+01 7.34601e+01 -8.89881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43511e+04 -1.50458e+04 -1.23464e+05 3.03357e+04 -9.31279e+04 Temperature Pressure (bar) Constr. rmsd 2.97111e+02 1.79639e+01 2.06828e-04 DD step 220424999 load imb.: force 19.3% Step Time Lambda 220425000 4408500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12260e+03 1.20499e+04 2.46116e+01 5.29012e+01 -8.90196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38323e+04 -1.50702e+04 -1.22672e+05 3.03887e+04 -9.22834e+04 Temperature Pressure (bar) Constr. rmsd 2.97631e+02 8.11215e+01 1.96014e-04 DD step 220429999 load imb.: force 21.7% Step Time Lambda 220430000 4408600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16378e+03 1.16357e+04 9.71609e+00 7.62057e+01 -8.98478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34276e+04 -1.48723e+04 -1.23262e+05 3.03974e+04 -9.28649e+04 Temperature Pressure (bar) Constr. rmsd 2.97715e+02 1.79568e+01 1.88365e-04 DD step 220434999 load imb.: force 23.4% Step Time Lambda 220435000 4408700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89230e+03 1.18221e+04 1.49740e+01 6.08501e+01 -8.89560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41584e+04 -1.50101e+04 -1.23334e+05 3.03464e+04 -9.29878e+04 Temperature Pressure (bar) Constr. rmsd 2.97216e+02 7.75079e+01 2.02740e-04 DD step 220439999 load imb.: force 20.1% Step Time Lambda 220440000 4408800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82353e+03 1.17245e+04 1.53135e+01 4.77306e+01 -8.94411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36155e+04 -1.49345e+04 -1.23380e+05 3.10152e+04 -9.23647e+04 Temperature Pressure (bar) Constr. rmsd 3.03766e+02 -8.81046e+01 1.98866e-04 DD step 220444999 load imb.: force 20.7% Step Time Lambda 220445000 4408900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12782e+03 1.20064e+04 7.30863e+00 5.74799e+01 -8.92130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40740e+04 -1.49928e+04 -1.23081e+05 3.07811e+04 -9.22997e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 -9.53135e+01 1.99613e-04 DD step 220449999 load imb.: force 20.6% Step Time Lambda 220450000 4409000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20577e+03 1.20036e+04 1.47242e+01 7.69086e+01 -8.98284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38957e+04 -1.51347e+04 -1.23558e+05 3.09739e+04 -9.25839e+04 Temperature Pressure (bar) Constr. rmsd 3.03362e+02 3.40763e+01 2.03947e-04 DD step 220454999 load imb.: force 20.7% Step Time Lambda 220455000 4409100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96359e+03 1.17467e+04 1.48445e+01 5.30813e+01 -8.90968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38468e+04 -1.50211e+04 -1.23187e+05 3.05510e+04 -9.26355e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 2.74102e+01 1.94822e-04 DD step 220459999 load imb.: force 23.5% Step Time Lambda 220460000 4409200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98194e+03 1.19854e+04 2.24422e+01 4.53319e+01 -8.90259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42265e+04 -1.51748e+04 -1.23392e+05 3.05062e+04 -9.28859e+04 Temperature Pressure (bar) Constr. rmsd 2.98781e+02 -1.01610e+02 1.88091e-04 Writing checkpoint, step 220463235 at Wed Apr 8 18:37:38 2015 DD step 220464999 load imb.: force 20.8% Step Time Lambda 220465000 4409300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84874e+03 1.19380e+04 1.76272e+01 7.35284e+01 -8.91031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44864e+04 -1.50858e+04 -1.23798e+05 3.07055e+04 -9.30920e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 3.96784e+01 1.87967e-04 DD step 220469999 load imb.: force 20.6% Step Time Lambda 220470000 4409400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08563e+03 1.20567e+04 1.34009e+01 6.02286e+01 -8.92671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45474e+04 -1.51868e+04 -1.23785e+05 3.09794e+04 -9.28060e+04 Temperature Pressure (bar) Constr. rmsd 3.03416e+02 1.06566e+02 1.95205e-04 DD step 220474999 load imb.: force 21.2% Step Time Lambda 220475000 4409500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14530e+03 1.19396e+04 2.20260e+01 6.23810e+01 -8.87954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40577e+04 -1.51232e+04 -1.22807e+05 3.05514e+04 -9.22557e+04 Temperature Pressure (bar) Constr. rmsd 2.99224e+02 -3.95426e+01 2.02400e-04 DD step 220479999 load imb.: force 21.6% Step Time Lambda 220480000 4409600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09315e+03 1.18906e+04 1.23329e+01 4.33149e+01 -8.92234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36929e+04 -1.49223e+04 -1.22799e+05 3.07406e+04 -9.20586e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 4.88684e+01 1.97801e-04 DD step 220484999 load imb.: force 25.1% Step Time Lambda 220485000 4409700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03525e+03 1.18187e+04 1.52759e+01 5.60863e+01 -8.90637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38236e+04 -1.49459e+04 -1.22908e+05 3.03901e+04 -9.25179e+04 Temperature Pressure (bar) Constr. rmsd 2.97644e+02 -1.37759e+01 1.99189e-04 DD step 220489999 load imb.: force 22.0% Step Time Lambda 220490000 4409800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99144e+03 1.16441e+04 2.72425e+01 5.66734e+01 -8.91254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40820e+04 -1.48218e+04 -1.23310e+05 3.07965e+04 -9.25134e+04 Temperature Pressure (bar) Constr. rmsd 3.01624e+02 -3.26565e+01 1.95066e-04 DD step 220494999 load imb.: force 23.3% Step Time Lambda 220495000 4409900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05864e+03 1.18824e+04 1.69481e+01 5.59310e+01 -8.96682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41820e+04 -1.50029e+04 -1.23839e+05 3.06910e+04 -9.31482e+04 Temperature Pressure (bar) Constr. rmsd 3.00591e+02 2.19186e+01 1.96447e-04 DD step 220499999 load imb.: force 20.6% Step Time Lambda 220500000 4410000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16198e+03 1.18604e+04 1.35485e+01 6.50925e+01 -8.98642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37679e+04 -1.51634e+04 -1.23694e+05 3.02531e+04 -9.34414e+04 Temperature Pressure (bar) Constr. rmsd 2.96302e+02 -6.88313e+01 1.90076e-04 DD step 220504999 load imb.: force 21.3% Step Time Lambda 220505000 4410100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94309e+03 1.20188e+04 2.38144e+01 9.01027e+01 -8.97391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46278e+04 -1.50560e+04 -1.24347e+05 3.05084e+04 -9.38386e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 4.45292e-01 2.02208e-04 DD step 220509999 load imb.: force 22.3% Step Time Lambda 220510000 4410200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89735e+03 1.18418e+04 1.87688e+01 6.90235e+01 -8.92815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31084e+04 -1.48344e+04 -1.22397e+05 3.07854e+04 -9.16119e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 -7.59530e+01 1.95741e-04 DD step 220514999 load imb.: force 26.9% Step Time Lambda 220515000 4410300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06833e+03 1.21113e+04 3.57467e+01 8.21213e+01 -8.93965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43090e+04 -1.51966e+04 -1.23605e+05 3.02646e+04 -9.33400e+04 Temperature Pressure (bar) Constr. rmsd 2.96415e+02 3.92268e+01 1.91512e-04 DD step 220519999 load imb.: force 24.2% Step Time Lambda 220520000 4410400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85806e+03 1.21034e+04 6.43036e+00 7.45572e+01 -8.88395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45585e+04 -1.50570e+04 -1.23413e+05 3.04246e+04 -9.29880e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 2.20291e+01 1.96503e-04 DD step 220524999 load imb.: force 23.0% Step Time Lambda 220525000 4410500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17718e+03 1.17879e+04 2.30276e+01 4.73547e+01 -8.93024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41946e+04 -1.50759e+04 -1.23537e+05 3.05217e+04 -9.30158e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 1.06967e+01 2.00291e-04 DD step 220529999 load imb.: force 23.1% Step Time Lambda 220530000 4410600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01898e+03 1.16138e+04 1.10382e+01 8.10774e+01 -8.92927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37559e+04 -1.48404e+04 -1.23164e+05 3.05121e+04 -9.26520e+04 Temperature Pressure (bar) Constr. rmsd 2.98839e+02 5.26814e+01 1.99226e-04 DD step 220534999 load imb.: force 20.9% Step Time Lambda 220535000 4410700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06795e+03 1.21684e+04 2.09268e+01 5.41326e+01 -8.92753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46580e+04 -1.51128e+04 -1.23735e+05 3.07948e+04 -9.29398e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 -3.60476e+01 2.07702e-04 DD step 220539999 load imb.: force 24.5% Step Time Lambda 220540000 4410800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90823e+03 1.19689e+04 1.66991e+01 5.42137e+01 -8.94246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36832e+04 -1.50455e+04 -1.23205e+05 3.06799e+04 -9.25254e+04 Temperature Pressure (bar) Constr. rmsd 3.00482e+02 -1.04217e+02 1.94094e-04 DD step 220544999 load imb.: force 22.0% Step Time Lambda 220545000 4410900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07269e+03 1.16639e+04 2.95918e+01 5.68139e+01 -8.90837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38025e+04 -1.49594e+04 -1.23023e+05 3.06665e+04 -9.23561e+04 Temperature Pressure (bar) Constr. rmsd 3.00351e+02 3.06689e+01 1.87685e-04 DD step 220549999 load imb.: force 20.0% Step Time Lambda 220550000 4411000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94151e+03 1.20776e+04 2.04342e+01 6.40449e+01 -8.95693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41275e+04 -1.50642e+04 -1.23657e+05 3.05809e+04 -9.30765e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 4.89583e+01 2.08277e-04 DD step 220554999 load imb.: force 21.7% Step Time Lambda 220555000 4411100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01168e+03 1.19860e+04 2.05995e+01 9.21357e+01 -8.87438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.50942e+04 -1.23172e+05 3.10502e+04 -9.21220e+04 Temperature Pressure (bar) Constr. rmsd 3.04109e+02 -1.18243e+00 1.94691e-04 DD step 220559999 load imb.: force 21.9% Step Time Lambda 220560000 4411200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20828e+03 1.18853e+04 2.03144e+01 4.70115e+01 -8.96688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36973e+04 -1.51362e+04 -1.23341e+05 3.03078e+04 -9.30335e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 -1.22820e+02 1.91061e-04 DD step 220564999 load imb.: force 20.4% Step Time Lambda 220565000 4411300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25050e+03 1.20108e+04 9.62587e+00 6.62856e+01 -8.97364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35159e+04 -1.49896e+04 -1.22905e+05 3.02571e+04 -9.26475e+04 Temperature Pressure (bar) Constr. rmsd 2.96342e+02 -7.57408e+00 1.92681e-04 DD step 220569999 load imb.: force 21.2% Step Time Lambda 220570000 4411400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06461e+03 1.18303e+04 1.04680e+01 4.77988e+01 -8.85571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44995e+04 -1.49755e+04 -1.23079e+05 3.08649e+04 -9.22140e+04 Temperature Pressure (bar) Constr. rmsd 3.02294e+02 2.73009e+01 1.91905e-04 DD step 220574999 load imb.: force 21.5% Step Time Lambda 220575000 4411500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24060e+03 1.19642e+04 2.88131e+01 4.35853e+01 -8.89268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39730e+04 -1.50321e+04 -1.22655e+05 3.10237e+04 -9.16310e+04 Temperature Pressure (bar) Constr. rmsd 3.03850e+02 -3.60189e+01 2.07845e-04 DD step 220579999 load imb.: force 22.4% Step Time Lambda 220580000 4411600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06505e+03 1.18234e+04 1.05044e+01 5.24901e+01 -8.94945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39906e+04 -1.51549e+04 -1.23689e+05 3.05828e+04 -9.31058e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -1.67662e+01 1.87766e-04 DD step 220584999 load imb.: force 19.7% Step Time Lambda 220585000 4411700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08516e+03 1.17658e+04 1.36508e+01 7.01324e+01 -8.95140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37730e+04 -1.48503e+04 -1.23203e+05 3.07386e+04 -9.24639e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 3.73570e+01 1.87834e-04 DD step 220589999 load imb.: force 21.1% Step Time Lambda 220590000 4411800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01442e+03 1.22016e+04 1.95401e+01 8.52462e+01 -8.93097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.52100e+04 -1.23538e+05 2.99695e+04 -9.35690e+04 Temperature Pressure (bar) Constr. rmsd 2.93524e+02 2.01501e+00 1.87076e-04 DD step 220594999 load imb.: force 20.0% Step Time Lambda 220595000 4411900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32498e+03 1.18717e+04 1.37914e+01 8.36442e+01 -8.93091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33310e+04 -1.50503e+04 -1.22396e+05 3.06111e+04 -9.17853e+04 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 2.75526e+01 1.89500e-04 DD step 220599999 load imb.: force 21.1% Step Time Lambda 220600000 4412000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96355e+03 1.19584e+04 2.16283e+01 6.22263e+01 -8.94493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41483e+04 -1.49285e+04 -1.23520e+05 3.08466e+04 -9.26738e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 1.63467e+01 1.97597e-04 DD step 220604999 load imb.: force 20.1% Step Time Lambda 220605000 4412100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14515e+03 1.16163e+04 1.79605e+01 5.88306e+01 -8.95117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32003e+04 -1.48469e+04 -1.22721e+05 3.06246e+04 -9.20960e+04 Temperature Pressure (bar) Constr. rmsd 2.99941e+02 -5.94925e+01 1.92860e-04 DD step 220609999 load imb.: force 23.9% Step Time Lambda 220610000 4412200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98639e+03 1.21547e+04 2.13828e+01 4.02911e+01 -8.89157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40529e+04 -1.50773e+04 -1.22843e+05 3.05302e+04 -9.23130e+04 Temperature Pressure (bar) Constr. rmsd 2.99016e+02 6.14159e+01 2.05356e-04 DD step 220614999 load imb.: force 20.6% Step Time Lambda 220615000 4412300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00100e+03 1.18762e+04 2.18769e+01 4.62287e+01 -8.92582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39234e+04 -1.48993e+04 -1.23136e+05 3.05648e+04 -9.25708e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 2.04232e+01 1.89591e-04 DD step 220619999 load imb.: force 20.0% Step Time Lambda 220620000 4412400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09029e+03 1.22070e+04 2.22479e+01 6.91227e+01 -8.92175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47041e+04 -1.51907e+04 -1.23724e+05 3.05535e+04 -9.31701e+04 Temperature Pressure (bar) Constr. rmsd 2.99245e+02 5.58654e+01 1.96272e-04 DD step 220624999 load imb.: force 20.0% Step Time Lambda 220625000 4412500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02543e+03 1.18367e+04 1.57763e+01 3.64053e+01 -8.94267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44474e+04 -1.50498e+04 -1.24009e+05 3.08908e+04 -9.31187e+04 Temperature Pressure (bar) Constr. rmsd 3.02548e+02 4.68443e+01 2.05196e-04 DD step 220629999 load imb.: force 19.6% Step Time Lambda 220630000 4412600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88944e+03 1.19909e+04 1.00594e+01 4.44719e+01 -8.95342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36554e+04 -1.50645e+04 -1.23319e+05 3.05474e+04 -9.27719e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -5.32468e+01 1.93491e-04 DD step 220634999 load imb.: force 22.5% Step Time Lambda 220635000 4412700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92315e+03 1.19860e+04 1.86796e+01 5.30995e+01 -8.97385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39625e+04 -1.50875e+04 -1.23808e+05 3.04686e+04 -9.33390e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 2.03416e+01 1.93329e-04 DD step 220639999 load imb.: force 19.2% Step Time Lambda 220640000 4412800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04651e+03 1.17790e+04 2.50633e+01 5.48600e+01 -8.92152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42294e+04 -1.50314e+04 -1.23571e+05 3.06707e+04 -9.29000e+04 Temperature Pressure (bar) Constr. rmsd 3.00392e+02 2.47550e+01 2.05583e-04 DD step 220644999 load imb.: force 21.1% Step Time Lambda 220645000 4412900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80647e+03 1.17767e+04 2.20263e+01 4.65062e+01 -8.90611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38166e+04 -1.49336e+04 -1.23160e+05 3.03832e+04 -9.27764e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 -1.49335e+01 2.03917e-04 DD step 220649999 load imb.: force 21.7% Step Time Lambda 220650000 4413000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99002e+03 1.15648e+04 2.47322e+01 3.78272e+01 -8.92269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36628e+04 -1.49281e+04 -1.23200e+05 3.07730e+04 -9.24274e+04 Temperature Pressure (bar) Constr. rmsd 3.01395e+02 4.13421e+01 2.00356e-04 DD step 220654999 load imb.: force 19.3% Step Time Lambda 220655000 4413100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02169e+03 1.17939e+04 1.32807e+01 7.43562e+01 -8.92986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39459e+04 -1.49642e+04 -1.23305e+05 3.05303e+04 -9.27751e+04 Temperature Pressure (bar) Constr. rmsd 2.99017e+02 2.59515e+01 1.89108e-04 DD step 220659999 load imb.: force 18.0% Step Time Lambda 220660000 4413200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24759e+03 1.17211e+04 1.10201e+01 6.42109e+01 -8.93464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38745e+04 -1.49686e+04 -1.23146e+05 3.09567e+04 -9.21888e+04 Temperature Pressure (bar) Constr. rmsd 3.03193e+02 8.34439e+01 1.95226e-04 DD step 220664999 load imb.: force 25.9% Step Time Lambda 220665000 4413300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10412e+03 1.19072e+04 9.34817e+00 6.28240e+01 -8.84158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39100e+04 -1.48327e+04 -1.22075e+05 3.08633e+04 -9.12117e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 8.88036e+01 2.05175e-04 DD step 220669999 load imb.: force 22.6% Step Time Lambda 220670000 4413400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20967e+03 1.18529e+04 1.61515e+01 6.48620e+01 -8.94335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34811e+04 -1.50215e+04 -1.22793e+05 3.06036e+04 -9.21889e+04 Temperature Pressure (bar) Constr. rmsd 2.99735e+02 4.86066e+01 2.03009e-04 DD step 220674999 load imb.: force 22.6% Step Time Lambda 220675000 4413500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01901e+03 1.18556e+04 2.74771e+01 5.85744e+01 -8.87060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39491e+04 -1.49822e+04 -1.22677e+05 3.08244e+04 -9.18521e+04 Temperature Pressure (bar) Constr. rmsd 3.01898e+02 -5.82685e+00 1.87595e-04 DD step 220679999 load imb.: force 20.3% Step Time Lambda 220680000 4413600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.18866e+04 1.59840e+01 6.88688e+01 -8.91447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37900e+04 -1.50682e+04 -1.22955e+05 3.03681e+04 -9.25874e+04 Temperature Pressure (bar) Constr. rmsd 2.97428e+02 7.15504e+01 1.85004e-04 DD step 220684999 load imb.: force 23.7% Step Time Lambda 220685000 4413700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97766e+03 1.16156e+04 2.11318e+01 5.20629e+01 -8.96849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36993e+04 -1.48903e+04 -1.23608e+05 3.03582e+04 -9.32499e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 6.21478e+01 1.90153e-04 DD step 220689999 load imb.: force 25.9% Step Time Lambda 220690000 4413800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91750e+03 1.19172e+04 3.45539e+01 7.92824e+01 -8.95134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40888e+04 -1.51062e+04 -1.23760e+05 3.05764e+04 -9.31835e+04 Temperature Pressure (bar) Constr. rmsd 2.99468e+02 -5.30796e+01 1.97888e-04 DD step 220694999 load imb.: force 22.8% Step Time Lambda 220695000 4413900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10836e+03 1.18306e+04 1.40845e+01 4.53864e+01 -8.94964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38209e+04 -1.50140e+04 -1.23333e+05 3.06985e+04 -9.26343e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 -4.28390e+01 1.96117e-04 DD step 220699999 load imb.: force 19.9% Step Time Lambda 220700000 4414000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29271e+03 1.17321e+04 1.49567e+01 7.15330e+01 -8.97339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33331e+04 -1.48214e+04 -1.22777e+05 3.08632e+04 -9.19138e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 3.06382e+01 1.92813e-04 DD step 220704999 load imb.: force 19.3% Step Time Lambda 220705000 4414100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98251e+03 1.20392e+04 1.34413e+01 4.44560e+01 -8.88478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35646e+04 -1.49525e+04 -1.22285e+05 3.10249e+04 -9.12604e+04 Temperature Pressure (bar) Constr. rmsd 3.03862e+02 2.15624e+00 2.05263e-04 DD step 220709999 load imb.: force 22.4% Step Time Lambda 220710000 4414200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15247e+03 1.18868e+04 1.98741e+01 4.66177e+01 -8.92687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36668e+04 -1.49709e+04 -1.22801e+05 3.05524e+04 -9.22483e+04 Temperature Pressure (bar) Constr. rmsd 2.99233e+02 -4.77880e+01 1.97445e-04 DD step 220714999 load imb.: force 22.1% Step Time Lambda 220715000 4414300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06945e+03 1.20086e+04 3.32027e+01 4.63064e+01 -8.91414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37603e+04 -1.50202e+04 -1.22764e+05 3.09336e+04 -9.18307e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 2.95965e+01 2.01633e-04 DD step 220719999 load imb.: force 22.6% Step Time Lambda 220720000 4414400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85017e+03 1.19802e+04 2.14383e+01 5.47603e+01 -8.88148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.50562e+04 -1.23452e+05 3.07070e+04 -9.27448e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 -7.10333e+01 1.86407e-04 DD step 220724999 load imb.: force 22.5% Step Time Lambda 220725000 4414500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99486e+03 1.20994e+04 2.41114e+01 7.30675e+01 -8.94686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43093e+04 -1.51401e+04 -1.23726e+05 3.03264e+04 -9.34001e+04 Temperature Pressure (bar) Constr. rmsd 2.97020e+02 5.14871e+01 1.97807e-04 DD step 220729999 load imb.: force 26.1% Step Time Lambda 220730000 4414600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97197e+03 1.19877e+04 1.96928e+01 7.53369e+01 -8.89656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43408e+04 -1.50537e+04 -1.23305e+05 3.04511e+04 -9.28542e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 3.22451e+00 1.98880e-04 DD step 220734999 load imb.: force 22.2% Step Time Lambda 220735000 4414700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14567e+03 1.18651e+04 2.20786e+01 7.26469e+01 -8.94899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36973e+04 -1.50358e+04 -1.23118e+05 3.11552e+04 -9.19623e+04 Temperature Pressure (bar) Constr. rmsd 3.05138e+02 -3.25748e+01 2.04375e-04 DD step 220739999 load imb.: force 22.5% Step Time Lambda 220740000 4414800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89903e+03 1.19429e+04 1.56256e+01 5.78723e+01 -8.91218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38554e+04 -1.49416e+04 -1.23003e+05 3.08446e+04 -9.21587e+04 Temperature Pressure (bar) Constr. rmsd 3.02095e+02 2.53670e+01 2.07713e-04 DD step 220744999 load imb.: force 23.5% Step Time Lambda 220745000 4414900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12644e+03 1.18125e+04 1.33501e+01 4.94884e+01 -8.96065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36499e+04 -1.50061e+04 -1.23261e+05 3.09423e+04 -9.23184e+04 Temperature Pressure (bar) Constr. rmsd 3.03052e+02 -6.91434e+01 2.01799e-04 DD step 220749999 load imb.: force 23.4% Step Time Lambda 220750000 4415000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90056e+03 1.19350e+04 1.57117e+01 7.45731e+01 -8.89124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37644e+04 -1.50420e+04 -1.22793e+05 3.08789e+04 -9.19140e+04 Temperature Pressure (bar) Constr. rmsd 3.02431e+02 -6.54775e+01 1.92569e-04 DD step 220754999 load imb.: force 23.2% Step Time Lambda 220755000 4415100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09174e+03 1.20885e+04 2.42235e+01 5.05718e+01 -8.91696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42874e+04 -1.52115e+04 -1.23413e+05 3.09429e+04 -9.24704e+04 Temperature Pressure (bar) Constr. rmsd 3.03059e+02 1.35881e+01 2.06315e-04 DD step 220759999 load imb.: force 24.1% Step Time Lambda 220760000 4415200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03187e+03 1.18090e+04 9.01690e+00 6.66984e+01 -8.90687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37064e+04 -1.50003e+04 -1.22859e+05 3.02928e+04 -9.25660e+04 Temperature Pressure (bar) Constr. rmsd 2.96691e+02 -4.98301e+01 1.81399e-04 DD step 220764999 load imb.: force 22.3% Step Time Lambda 220765000 4415300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12980e+03 1.18646e+04 2.02111e+01 4.93272e+01 -8.99730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34575e+04 -1.49817e+04 -1.23348e+05 3.09121e+04 -9.24362e+04 Temperature Pressure (bar) Constr. rmsd 3.02757e+02 -6.03607e+01 2.08613e-04 DD step 220769999 load imb.: force 20.5% Step Time Lambda 220770000 4415400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94060e+03 1.18399e+04 1.12207e+01 6.99026e+01 -8.92967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35488e+04 -1.50883e+04 -1.23072e+05 3.10116e+04 -9.20606e+04 Temperature Pressure (bar) Constr. rmsd 3.03731e+02 -1.36641e+01 1.95965e-04 DD step 220774999 load imb.: force 24.3% Step Time Lambda 220775000 4415500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04970e+03 1.17477e+04 6.98050e+00 4.83123e+01 -8.88096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39459e+04 -1.49794e+04 -1.22882e+05 3.04653e+04 -9.24168e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 -4.73754e+01 1.80344e-04 DD step 220779999 load imb.: force 22.3% Step Time Lambda 220780000 4415600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84696e+03 1.18302e+04 2.38867e+01 6.41467e+01 -8.88884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39092e+04 -1.50097e+04 -1.23042e+05 3.07879e+04 -9.22544e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 -1.89302e+01 2.02922e-04 DD step 220784999 load imb.: force 23.8% Step Time Lambda 220785000 4415700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03749e+03 1.19112e+04 2.41637e+01 5.85916e+01 -8.95160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41685e+04 -1.51018e+04 -1.23755e+05 3.07220e+04 -9.30329e+04 Temperature Pressure (bar) Constr. rmsd 3.00894e+02 -3.88260e+01 1.95636e-04 DD step 220789999 load imb.: force 22.1% Step Time Lambda 220790000 4415800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04345e+03 1.19485e+04 1.92308e+01 5.40128e+01 -8.90401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45628e+04 -1.50393e+04 -1.23577e+05 3.02849e+04 -9.32920e+04 Temperature Pressure (bar) Constr. rmsd 2.96614e+02 -9.64539e+00 1.95486e-04 DD step 220794999 load imb.: force 19.3% Step Time Lambda 220795000 4415900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97886e+03 1.20000e+04 3.45426e+01 3.61629e+01 -8.94603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40719e+04 -1.50229e+04 -1.23506e+05 3.09025e+04 -9.26031e+04 Temperature Pressure (bar) Constr. rmsd 3.02662e+02 1.69389e+01 1.97546e-04 DD step 220799999 load imb.: force 20.3% Step Time Lambda 220800000 4416000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15799e+03 1.19471e+04 2.41142e+01 3.78995e+01 -8.90335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37018e+04 -1.51093e+04 -1.22677e+05 3.05923e+04 -9.20852e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 -3.10301e+01 1.95793e-04 DD step 220804999 load imb.: force 18.6% Step Time Lambda 220805000 4416100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05311e+03 1.18711e+04 1.86406e+01 8.77998e+01 -8.96072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32418e+04 -1.49584e+04 -1.22777e+05 3.05787e+04 -9.21980e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 -6.56805e+01 1.97053e-04 DD step 220809999 load imb.: force 23.4% Step Time Lambda 220810000 4416200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99051e+03 1.19431e+04 1.31988e+01 6.54043e+01 -8.88312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44413e+04 -1.50637e+04 -1.23324e+05 3.07294e+04 -9.25946e+04 Temperature Pressure (bar) Constr. rmsd 3.00967e+02 7.37636e+01 2.06702e-04 DD step 220814999 load imb.: force 23.0% Step Time Lambda 220815000 4416300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91741e+03 1.17828e+04 1.74346e+01 4.25488e+01 -8.93401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36291e+04 -1.50198e+04 -1.23229e+05 3.08566e+04 -9.23723e+04 Temperature Pressure (bar) Constr. rmsd 3.02213e+02 -1.29403e+01 1.93698e-04 DD step 220819999 load imb.: force 25.7% Step Time Lambda 220820000 4416400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18466e+03 1.20312e+04 2.50923e+01 6.22650e+01 -8.91624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41978e+04 -1.52214e+04 -1.23278e+05 3.09876e+04 -9.22908e+04 Temperature Pressure (bar) Constr. rmsd 3.03496e+02 -1.47586e+01 1.93141e-04 DD step 220824999 load imb.: force 19.4% Step Time Lambda 220825000 4416500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04370e+03 1.17533e+04 1.94221e+01 8.17367e+01 -8.93582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33140e+04 -1.49460e+04 -1.22720e+05 3.10708e+04 -9.16493e+04 Temperature Pressure (bar) Constr. rmsd 3.04311e+02 -1.37837e+02 1.99113e-04 DD step 220829999 load imb.: force 21.0% Step Time Lambda 220830000 4416600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98035e+03 1.18914e+04 1.89341e+01 5.44251e+01 -8.89684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36964e+04 -1.50335e+04 -1.22753e+05 3.08834e+04 -9.18697e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 -3.96475e+01 1.94116e-04 DD step 220834999 load imb.: force 21.5% Step Time Lambda 220835000 4416700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19546e+03 1.20216e+04 2.09176e+01 5.88582e+01 -8.94038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36871e+04 -1.51890e+04 -1.22983e+05 3.10075e+04 -9.19756e+04 Temperature Pressure (bar) Constr. rmsd 3.03690e+02 2.50545e+01 2.14153e-04 DD step 220839999 load imb.: force 25.0% Step Time Lambda 220840000 4416800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13793e+03 1.17181e+04 1.83251e+01 8.03242e+01 -8.92820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40228e+04 -1.50727e+04 -1.23423e+05 3.08896e+04 -9.25332e+04 Temperature Pressure (bar) Constr. rmsd 3.02536e+02 5.23909e+01 1.88308e-04 DD step 220844999 load imb.: force 20.5% Step Time Lambda 220845000 4416900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12910e+03 1.21650e+04 1.91500e+01 4.66198e+01 -8.91579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44610e+04 -1.51196e+04 -1.23379e+05 3.04933e+04 -9.28853e+04 Temperature Pressure (bar) Constr. rmsd 2.98655e+02 -2.86444e+01 1.99693e-04 DD step 220849999 load imb.: force 21.2% Step Time Lambda 220850000 4417000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07551e+03 1.19189e+04 1.43513e+01 6.20193e+01 -8.96558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41867e+04 -1.50440e+04 -1.23816e+05 3.06777e+04 -9.31380e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 -4.95788e+01 1.95108e-04 DD step 220854999 load imb.: force 21.7% Step Time Lambda 220855000 4417100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14354e+03 1.19043e+04 1.88915e+01 3.82270e+01 -8.93716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40100e+04 -1.52768e+04 -1.23553e+05 3.03205e+04 -9.32329e+04 Temperature Pressure (bar) Constr. rmsd 2.96962e+02 -1.36711e+01 1.98132e-04 DD step 220859999 load imb.: force 21.2% Step Time Lambda 220860000 4417200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84404e+03 1.20274e+04 2.12526e+01 5.20029e+01 -8.94199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40373e+04 -1.51327e+04 -1.23645e+05 3.08673e+04 -9.27780e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 3.49658e+01 2.07021e-04 DD step 220864999 load imb.: force 20.1% Step Time Lambda 220865000 4417300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10908e+03 1.20396e+04 2.99420e+01 5.15652e+01 -8.92431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42107e+04 -1.51886e+04 -1.23412e+05 3.11564e+04 -9.22559e+04 Temperature Pressure (bar) Constr. rmsd 3.05149e+02 8.88642e+01 2.07681e-04 DD step 220869999 load imb.: force 24.9% Step Time Lambda 220870000 4417400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07277e+03 1.20432e+04 2.27753e+01 7.24161e+01 -8.91384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.51418e+04 -1.23161e+05 3.04705e+04 -9.26903e+04 Temperature Pressure (bar) Constr. rmsd 2.98431e+02 7.27108e+01 1.94452e-04 DD step 220874999 load imb.: force 27.1% Step Time Lambda 220875000 4417500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91263e+03 1.20029e+04 1.83112e+01 6.24713e+01 -8.95869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44334e+04 -1.48666e+04 -1.23891e+05 3.09171e+04 -9.29735e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 5.47994e+01 1.94403e-04 DD step 220879999 load imb.: force 21.5% Step Time Lambda 220880000 4417600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91443e+03 1.18297e+04 2.06007e+01 7.11062e+01 -8.94647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40298e+04 -1.49671e+04 -1.23626e+05 3.08321e+04 -9.27936e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 -2.46834e+01 1.95022e-04 DD step 220884999 load imb.: force 21.9% Step Time Lambda 220885000 4417700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05839e+03 1.20868e+04 2.07339e+01 6.52429e+01 -8.96379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40798e+04 -1.50544e+04 -1.23541e+05 3.08965e+04 -9.26444e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 -8.90309e+01 2.00836e-04 DD step 220889999 load imb.: force 19.9% Step Time Lambda 220890000 4417800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23156e+03 1.18751e+04 1.33051e+01 6.73844e+01 -8.95934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41374e+04 -1.49458e+04 -1.23489e+05 3.07733e+04 -9.27160e+04 Temperature Pressure (bar) Constr. rmsd 3.01397e+02 1.70344e+01 2.03717e-04 DD step 220894999 load imb.: force 21.5% Step Time Lambda 220895000 4417900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25767e+03 1.17814e+04 1.75253e+01 7.37491e+01 -8.92764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42669e+04 -1.51688e+04 -1.23582e+05 3.07699e+04 -9.28119e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 8.79304e+01 1.95638e-04 DD step 220899999 load imb.: force 25.0% Step Time Lambda 220900000 4418000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02729e+03 1.19126e+04 1.87725e+01 7.02894e+01 -8.97550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40201e+04 -1.49664e+04 -1.23713e+05 3.10752e+04 -9.26374e+04 Temperature Pressure (bar) Constr. rmsd 3.04354e+02 1.22045e-01 1.97513e-04 DD step 220904999 load imb.: force 20.3% Step Time Lambda 220905000 4418100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94954e+03 1.21231e+04 1.82448e+01 7.05915e+01 -8.92406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46638e+04 -1.51306e+04 -1.23874e+05 3.07612e+04 -9.31123e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 -2.64589e+01 1.94962e-04 DD step 220909999 load imb.: force 21.0% Step Time Lambda 220910000 4418200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87329e+03 1.19484e+04 8.94308e+00 6.30509e+01 -8.92960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37090e+04 -1.49957e+04 -1.23107e+05 3.04282e+04 -9.26788e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 -1.09287e+02 2.00583e-04 DD step 220914999 load imb.: force 20.6% Step Time Lambda 220915000 4418300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01520e+03 1.18177e+04 1.31042e+01 7.56109e+01 -8.91039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43784e+04 -1.50542e+04 -1.23615e+05 3.07225e+04 -9.28924e+04 Temperature Pressure (bar) Constr. rmsd 3.00900e+02 -2.25052e+01 1.92082e-04 DD step 220919999 load imb.: force 24.6% Step Time Lambda 220920000 4418400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04667e+03 1.20705e+04 2.50214e+01 6.48917e+01 -8.91366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39022e+04 -1.50719e+04 -1.22904e+05 2.97664e+04 -9.31373e+04 Temperature Pressure (bar) Constr. rmsd 2.91535e+02 3.28372e+00 1.94834e-04 Writing checkpoint, step 220921830 at Wed Apr 8 18:52:38 2015 DD step 220924999 load imb.: force 22.7% Step Time Lambda 220925000 4418500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94048e+03 1.18556e+04 2.43641e+01 6.56340e+01 -8.94987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42299e+04 -1.52170e+04 -1.24059e+05 3.10312e+04 -9.30282e+04 Temperature Pressure (bar) Constr. rmsd 3.03923e+02 -6.89821e+01 1.93929e-04 DD step 220929999 load imb.: force 22.0% Step Time Lambda 220930000 4418600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95767e+03 1.18404e+04 2.12173e+01 7.50987e+01 -8.91285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42634e+04 -1.48644e+04 -1.23362e+05 3.12369e+04 -9.21251e+04 Temperature Pressure (bar) Constr. rmsd 3.05937e+02 7.65019e+01 1.96570e-04 DD step 220934999 load imb.: force 21.5% Step Time Lambda 220935000 4418700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06465e+03 1.19777e+04 1.97717e+01 5.97729e+01 -8.87489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44414e+04 -1.50759e+04 -1.23144e+05 3.08550e+04 -9.22892e+04 Temperature Pressure (bar) Constr. rmsd 3.02198e+02 4.33149e+01 2.13067e-04 DD step 220939999 load imb.: force 22.7% Step Time Lambda 220940000 4418800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87195e+03 1.19970e+04 2.29250e+01 4.56899e+01 -8.92974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47836e+04 -1.51112e+04 -1.24255e+05 3.07748e+04 -9.34799e+04 Temperature Pressure (bar) Constr. rmsd 3.01412e+02 -3.81607e+01 2.14749e-04 DD step 220944999 load imb.: force 20.5% Step Time Lambda 220945000 4418900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07217e+03 1.19089e+04 1.05180e+01 5.47274e+01 -8.91384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43802e+04 -1.50495e+04 -1.23522e+05 3.08539e+04 -9.26679e+04 Temperature Pressure (bar) Constr. rmsd 3.02187e+02 -4.83384e+01 2.02155e-04 DD step 220949999 load imb.: force 22.7% Step Time Lambda 220950000 4419000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03712e+03 1.18045e+04 2.55269e+01 5.52086e+01 -8.90875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37157e+04 -1.49366e+04 -1.22817e+05 3.05200e+04 -9.22974e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 1.39437e+01 2.08910e-04 DD step 220954999 load imb.: force 21.4% Step Time Lambda 220955000 4419100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12382e+03 1.17728e+04 3.14462e+01 3.54673e+01 -8.90278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37625e+04 -1.49903e+04 -1.22817e+05 3.07485e+04 -9.20686e+04 Temperature Pressure (bar) Constr. rmsd 3.01154e+02 7.21637e+01 2.00347e-04 DD step 220959999 load imb.: force 24.7% Step Time Lambda 220960000 4419200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19885e+03 1.20204e+04 1.25970e+01 5.82554e+01 -8.99655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46156e+04 -1.51616e+04 -1.24453e+05 3.09345e+04 -9.35180e+04 Temperature Pressure (bar) Constr. rmsd 3.02976e+02 2.12605e+01 2.00220e-04 DD step 220964999 load imb.: force 21.2% Step Time Lambda 220965000 4419300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13393e+03 1.17973e+04 9.89901e+00 6.50999e+01 -8.91806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39005e+04 -1.49221e+04 -1.22997e+05 3.05814e+04 -9.24156e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 5.26876e+01 2.12916e-04 DD step 220969999 load imb.: force 21.8% Step Time Lambda 220970000 4419400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02758e+03 1.18863e+04 1.72873e+01 6.01530e+01 -8.97000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33997e+04 -1.50083e+04 -1.23117e+05 3.07258e+04 -9.23910e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 -4.45799e+01 2.07235e-04 DD step 220974999 load imb.: force 22.0% Step Time Lambda 220975000 4419500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22270e+03 1.19615e+04 2.21395e+01 6.75154e+01 -8.95874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41268e+04 -1.51742e+04 -1.23615e+05 3.06194e+04 -9.29952e+04 Temperature Pressure (bar) Constr. rmsd 2.99890e+02 4.99520e+01 1.87537e-04 DD step 220979999 load imb.: force 22.8% Step Time Lambda 220980000 4419600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03287e+03 1.18569e+04 1.32936e+01 5.11184e+01 -8.95375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43555e+04 -1.50037e+04 -1.23942e+05 3.05683e+04 -9.33742e+04 Temperature Pressure (bar) Constr. rmsd 2.99389e+02 3.98712e+01 1.93067e-04 DD step 220984999 load imb.: force 22.2% Step Time Lambda 220985000 4419700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89277e+03 1.16984e+04 8.68792e+00 6.00660e+01 -8.92808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34956e+04 -1.50222e+04 -1.23139e+05 3.06909e+04 -9.24479e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 -6.76814e+01 2.00497e-04 DD step 220989999 load imb.: force 21.3% Step Time Lambda 220990000 4419800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20472e+03 1.18605e+04 1.76113e+01 6.17896e+01 -8.94347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43205e+04 -1.51549e+04 -1.23765e+05 3.05466e+04 -9.32188e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -3.23416e+00 1.96113e-04 DD step 220994999 load imb.: force 19.4% Step Time Lambda 220995000 4419900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18368e+03 1.18317e+04 1.52964e+01 6.43627e+01 -8.94190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38845e+04 -1.49843e+04 -1.23193e+05 3.06380e+04 -9.25548e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 2.05464e+01 2.01371e-04 DD step 220999999 load imb.: force 22.6% Step Time Lambda 221000000 4420000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13101e+03 1.19543e+04 1.21939e+01 5.40688e+01 -8.95329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41765e+04 -1.51959e+04 -1.23754e+05 3.11531e+04 -9.26007e+04 Temperature Pressure (bar) Constr. rmsd 3.05116e+02 -3.29248e+00 1.94701e-04 DD step 221004999 load imb.: force 21.7% Step Time Lambda 221005000 4420100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04991e+03 1.20432e+04 1.49184e+01 6.76823e+01 -8.94651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50676e+04 -1.51966e+04 -1.24554e+05 3.01691e+04 -9.43845e+04 Temperature Pressure (bar) Constr. rmsd 2.95479e+02 -3.62159e+01 1.93303e-04 DD step 221009999 load imb.: force 23.1% Step Time Lambda 221010000 4420200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13414e+03 1.16395e+04 1.54082e+01 7.73052e+01 -8.91365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33988e+04 -1.49041e+04 -1.22573e+05 3.06978e+04 -9.18751e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -3.44588e+01 1.86955e-04 DD step 221014999 load imb.: force 21.0% Step Time Lambda 221015000 4420300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22365e+03 1.17666e+04 9.06736e+00 5.72207e+01 -8.95740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43268e+04 -1.51025e+04 -1.23947e+05 3.08653e+04 -9.30815e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 2.40852e+01 1.95337e-04 DD step 221019999 load imb.: force 21.5% Step Time Lambda 221020000 4420400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16961e+03 1.18903e+04 1.17796e+01 6.74250e+01 -8.99599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34225e+04 -1.49216e+04 -1.23165e+05 3.08744e+04 -9.22904e+04 Temperature Pressure (bar) Constr. rmsd 3.02388e+02 -5.90159e+01 1.99161e-04 DD step 221024999 load imb.: force 20.3% Step Time Lambda 221025000 4420500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08403e+03 1.19806e+04 1.94213e+01 6.38960e+01 -8.97064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41204e+04 -1.52055e+04 -1.23884e+05 3.07519e+04 -9.31325e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 8.98215e+01 2.04875e-04 DD step 221029999 load imb.: force 23.6% Step Time Lambda 221030000 4420600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20610e+03 1.17655e+04 1.24451e+01 4.99129e+01 -8.94092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45561e+04 -1.50578e+04 -1.23989e+05 3.12470e+04 -9.27422e+04 Temperature Pressure (bar) Constr. rmsd 3.06036e+02 1.20712e+02 2.03720e-04 DD step 221034999 load imb.: force 25.2% Step Time Lambda 221035000 4420700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02266e+03 1.17484e+04 1.77584e+01 6.72209e+01 -8.95279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40473e+04 -1.50149e+04 -1.23734e+05 3.11437e+04 -9.25904e+04 Temperature Pressure (bar) Constr. rmsd 3.05025e+02 3.51457e+01 2.09460e-04 DD step 221039999 load imb.: force 21.1% Step Time Lambda 221040000 4420800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93317e+03 1.16640e+04 2.22585e+01 9.16120e+01 -8.92015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34033e+04 -1.48377e+04 -1.22731e+05 3.11563e+04 -9.15752e+04 Temperature Pressure (bar) Constr. rmsd 3.05148e+02 1.35010e+02 1.95513e-04 DD step 221044999 load imb.: force 22.6% Step Time Lambda 221045000 4420900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08376e+03 1.17751e+04 8.32898e+00 5.99430e+01 -8.93094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37963e+04 -1.49905e+04 -1.23169e+05 3.10310e+04 -9.21380e+04 Temperature Pressure (bar) Constr. rmsd 3.03921e+02 2.31142e+01 1.96911e-04 DD step 221049999 load imb.: force 22.2% Step Time Lambda 221050000 4421000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14379e+03 1.18092e+04 1.35916e+01 4.94069e+01 -8.95905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37440e+04 -1.49477e+04 -1.23266e+05 3.11357e+04 -9.21305e+04 Temperature Pressure (bar) Constr. rmsd 3.04946e+02 9.19887e+01 2.03639e-04 DD step 221054999 load imb.: force 20.7% Step Time Lambda 221055000 4421100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02128e+03 1.16684e+04 1.77583e+01 5.25617e+01 -8.92029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31321e+04 -1.48414e+04 -1.22416e+05 3.09217e+04 -9.14947e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 6.58264e+01 1.96995e-04 DD step 221059999 load imb.: force 24.6% Step Time Lambda 221060000 4421200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96451e+03 1.20504e+04 9.75893e+00 7.28165e+01 -8.90085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40018e+04 -1.50683e+04 -1.22981e+05 3.07265e+04 -9.22546e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 -7.68953e+00 2.00565e-04 DD step 221064999 load imb.: force 20.6% Step Time Lambda 221065000 4421300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01100e+03 1.20188e+04 1.03980e+01 3.80633e+01 -8.95079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33724e+04 -1.51299e+04 -1.22932e+05 3.02211e+04 -9.27109e+04 Temperature Pressure (bar) Constr. rmsd 2.95989e+02 -7.20016e+01 1.87136e-04 DD step 221069999 load imb.: force 25.9% Step Time Lambda 221070000 4421400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93671e+03 1.19603e+04 1.90053e+01 6.32904e+01 -8.87742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43783e+04 -1.51098e+04 -1.23283e+05 3.08093e+04 -9.24738e+04 Temperature Pressure (bar) Constr. rmsd 3.01749e+02 5.95062e+01 2.06505e-04 DD step 221074999 load imb.: force 23.0% Step Time Lambda 221075000 4421500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08997e+03 1.18030e+04 2.23357e+01 8.44059e+01 -8.91109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35107e+04 -1.49494e+04 -1.22571e+05 3.04339e+04 -9.21374e+04 Temperature Pressure (bar) Constr. rmsd 2.98073e+02 -4.02005e+01 2.08998e-04 DD step 221079999 load imb.: force 21.7% Step Time Lambda 221080000 4421600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99457e+03 1.19119e+04 3.25666e+01 4.72064e+01 -8.91036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41253e+04 -1.50535e+04 -1.23296e+05 3.05963e+04 -9.26999e+04 Temperature Pressure (bar) Constr. rmsd 2.99663e+02 1.48755e+02 1.97002e-04 DD step 221084999 load imb.: force 22.5% Step Time Lambda 221085000 4421700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12246e+03 1.17359e+04 1.42419e+01 6.31282e+01 -8.92582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36580e+04 -1.49240e+04 -1.22904e+05 3.07883e+04 -9.21161e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 -1.34854e+01 2.00721e-04 DD step 221089999 load imb.: force 21.5% Step Time Lambda 221090000 4421800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10953e+03 1.19972e+04 1.90180e+01 5.78844e+01 -8.83421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40987e+04 -1.51271e+04 -1.22384e+05 3.04709e+04 -9.19133e+04 Temperature Pressure (bar) Constr. rmsd 2.98435e+02 -9.68752e+00 1.95596e-04 DD step 221094999 load imb.: force 21.4% Step Time Lambda 221095000 4421900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03103e+03 1.21309e+04 1.49096e+01 5.49269e+01 -8.90833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42077e+04 -1.51624e+04 -1.23222e+05 3.07679e+04 -9.24538e+04 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -6.58534e+01 2.03768e-04 DD step 221099999 load imb.: force 21.8% Step Time Lambda 221100000 4422000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90376e+03 1.18142e+04 1.27228e+01 5.17623e+01 -8.97369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39386e+04 -1.49939e+04 -1.23887e+05 3.04912e+04 -9.33957e+04 Temperature Pressure (bar) Constr. rmsd 2.98634e+02 -3.76371e+01 1.90010e-04 DD step 221104999 load imb.: force 24.4% Step Time Lambda 221105000 4422100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32645e+03 1.18358e+04 2.13116e+01 8.24110e+01 -8.95985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41048e+04 -1.51091e+04 -1.23547e+05 3.12661e+04 -9.22804e+04 Temperature Pressure (bar) Constr. rmsd 3.06224e+02 -1.51335e+01 2.03872e-04 DD step 221109999 load imb.: force 20.8% Step Time Lambda 221110000 4422200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12144e+03 1.18776e+04 1.78430e+01 5.06725e+01 -9.01032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41519e+04 -1.50089e+04 -1.24196e+05 3.08605e+04 -9.33360e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 6.70740e+01 2.06058e-04 DD step 221114999 load imb.: force 21.9% Step Time Lambda 221115000 4422300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98010e+03 1.18874e+04 2.14169e+01 8.84112e+01 -8.94232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38748e+04 -1.49522e+04 -1.23273e+05 3.07343e+04 -9.25385e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 3.14343e+01 1.95077e-04 DD step 221119999 load imb.: force 24.0% Step Time Lambda 221120000 4422400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11325e+03 1.18221e+04 2.04799e+01 5.18604e+01 -8.93567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38390e+04 -1.49823e+04 -1.23170e+05 3.07608e+04 -9.24095e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 -8.16246e+01 2.01999e-04 DD step 221124999 load imb.: force 20.9% Step Time Lambda 221125000 4422500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16090e+03 1.19726e+04 3.25529e+01 7.88307e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38590e+04 -1.49957e+04 -1.22751e+05 3.07490e+04 -9.20023e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 1.06952e+02 1.95559e-04 DD step 221129999 load imb.: force 20.3% Step Time Lambda 221130000 4422600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02233e+03 1.18210e+04 1.68963e+01 5.20151e+01 -8.92189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39470e+04 -1.49090e+04 -1.23163e+05 3.05529e+04 -9.26097e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 7.34614e+01 1.91501e-04 DD step 221134999 load imb.: force 22.8% Step Time Lambda 221135000 4422700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04647e+03 1.20211e+04 1.91825e+01 6.59350e+01 -8.87374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38312e+04 -1.49361e+04 -1.22352e+05 3.08906e+04 -9.14616e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 -1.85593e+01 2.06563e-04 DD step 221139999 load imb.: force 23.0% Step Time Lambda 221140000 4422800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13175e+03 1.19005e+04 1.07524e+01 6.41323e+01 -8.91543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34908e+04 -1.49439e+04 -1.22482e+05 3.10481e+04 -9.14337e+04 Temperature Pressure (bar) Constr. rmsd 3.04088e+02 1.36808e+02 2.01052e-04 DD step 221144999 load imb.: force 22.8% Step Time Lambda 221145000 4422900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09507e+03 1.19108e+04 2.34860e+01 5.33310e+01 -8.92785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32333e+04 -1.49366e+04 -1.22366e+05 3.09787e+04 -9.13870e+04 Temperature Pressure (bar) Constr. rmsd 3.03409e+02 -7.90606e+01 2.00012e-04 DD step 221149999 load imb.: force 24.7% Step Time Lambda 221150000 4423000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88336e+03 1.18651e+04 1.83372e+01 5.44517e+01 -8.90245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43814e+04 -1.49296e+04 -1.23514e+05 3.01817e+04 -9.33325e+04 Temperature Pressure (bar) Constr. rmsd 2.95603e+02 -2.42639e+01 2.00695e-04 DD step 221154999 load imb.: force 21.6% Step Time Lambda 221155000 4423100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09772e+03 1.17907e+04 1.62506e+01 7.64292e+01 -8.89141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42065e+04 -1.50582e+04 -1.23198e+05 3.09303e+04 -9.22675e+04 Temperature Pressure (bar) Constr. rmsd 3.02934e+02 1.99420e+01 2.05528e-04 DD step 221159999 load imb.: force 21.2% Step Time Lambda 221160000 4423200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18010e+03 1.19181e+04 1.33550e+01 7.33225e+01 -8.92101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44965e+04 -1.49333e+04 -1.23455e+05 3.07268e+04 -9.27281e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 -1.01528e+01 1.90417e-04 DD step 221164999 load imb.: force 22.0% Step Time Lambda 221165000 4423300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96889e+03 1.19606e+04 1.95527e+01 6.94850e+01 -8.98692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38988e+04 -1.49888e+04 -1.23738e+05 3.04790e+04 -9.32592e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 -3.20453e+01 2.01777e-04 DD step 221169999 load imb.: force 23.6% Step Time Lambda 221170000 4423400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08716e+03 1.20071e+04 1.49229e+01 5.34846e+01 -8.99359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38214e+04 -1.49946e+04 -1.23589e+05 3.05231e+04 -9.30662e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 1.77567e+01 2.00781e-04 DD step 221174999 load imb.: force 20.8% Step Time Lambda 221175000 4423500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94406e+03 1.20359e+04 1.39724e+01 5.21572e+01 -8.91378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40439e+04 -1.50556e+04 -1.23191e+05 3.06308e+04 -9.25603e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 1.97137e+01 1.96600e-04 DD step 221179999 load imb.: force 26.0% Step Time Lambda 221180000 4423600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90317e+03 1.18653e+04 1.29633e+01 8.08605e+01 -8.99548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35235e+04 -1.49305e+04 -1.23546e+05 3.00844e+04 -9.34621e+04 Temperature Pressure (bar) Constr. rmsd 2.94650e+02 -1.30589e+02 1.81839e-04 DD step 221184999 load imb.: force 20.5% Step Time Lambda 221185000 4423700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15997e+03 1.20492e+04 9.65832e+00 5.89626e+01 -8.93972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39663e+04 -1.50895e+04 -1.23175e+05 3.05175e+04 -9.26577e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 -5.48915e+01 1.95275e-04 DD step 221189999 load imb.: force 20.8% Step Time Lambda 221190000 4423800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03780e+03 1.19117e+04 1.61646e+01 4.52761e+01 -8.95944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36762e+04 -1.50950e+04 -1.23355e+05 3.13810e+04 -9.19737e+04 Temperature Pressure (bar) Constr. rmsd 3.07349e+02 -6.00462e+01 2.07689e-04 DD step 221194999 load imb.: force 21.7% Step Time Lambda 221195000 4423900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17825e+03 1.19278e+04 1.32581e+01 7.24574e+01 -8.92790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39194e+04 -1.50546e+04 -1.23061e+05 3.09700e+04 -9.20913e+04 Temperature Pressure (bar) Constr. rmsd 3.03323e+02 -2.68832e+01 1.96051e-04 DD step 221199999 load imb.: force 23.8% Step Time Lambda 221200000 4424000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16193e+03 1.20161e+04 1.55856e+01 6.21519e+01 -8.92584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36764e+04 -1.50763e+04 -1.22755e+05 3.08571e+04 -9.18982e+04 Temperature Pressure (bar) Constr. rmsd 3.02218e+02 -4.88978e+01 1.94952e-04 DD step 221204999 load imb.: force 23.3% Step Time Lambda 221205000 4424100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16733e+03 1.18722e+04 1.78098e+01 4.85895e+01 -8.94783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37164e+04 -1.50362e+04 -1.23125e+05 3.03446e+04 -9.27804e+04 Temperature Pressure (bar) Constr. rmsd 2.97199e+02 -2.04028e+01 1.99051e-04 DD step 221209999 load imb.: force 21.2% Step Time Lambda 221210000 4424200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01706e+03 1.19228e+04 2.36956e+01 5.30946e+01 -8.95242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40465e+04 -1.51380e+04 -1.23692e+05 3.03006e+04 -9.33914e+04 Temperature Pressure (bar) Constr. rmsd 2.96767e+02 -2.94548e+00 1.87858e-04 DD step 221214999 load imb.: force 22.3% Step Time Lambda 221215000 4424300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98115e+03 1.19886e+04 3.10120e+01 6.87017e+01 -8.90996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36674e+04 -1.50364e+04 -1.22734e+05 3.01121e+04 -9.26219e+04 Temperature Pressure (bar) Constr. rmsd 2.94921e+02 -1.27523e+02 2.02277e-04 DD step 221219999 load imb.: force 22.2% Step Time Lambda 221220000 4424400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89785e+03 1.18974e+04 2.79322e+01 8.31596e+01 -8.86702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44357e+04 -1.49711e+04 -1.23171e+05 3.08088e+04 -9.23619e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -5.11337e+01 1.83621e-04 DD step 221224999 load imb.: force 23.5% Step Time Lambda 221225000 4424500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02368e+03 1.20089e+04 1.05447e+01 4.54232e+01 -8.95218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42215e+04 -1.51287e+04 -1.23783e+05 3.03595e+04 -9.34239e+04 Temperature Pressure (bar) Constr. rmsd 2.97345e+02 -8.72912e+01 1.97303e-04 DD step 221229999 load imb.: force 24.2% Step Time Lambda 221230000 4424600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01749e+03 1.19820e+04 3.44147e+01 5.22613e+01 -8.94026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37387e+04 -1.49218e+04 -1.22977e+05 3.05588e+04 -9.24181e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 -1.00605e+02 2.00432e-04 DD step 221234999 load imb.: force 23.9% Step Time Lambda 221235000 4424700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12412e+03 1.18752e+04 1.74374e+01 5.91911e+01 -8.95684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40197e+04 -1.49691e+04 -1.23481e+05 3.07647e+04 -9.27165e+04 Temperature Pressure (bar) Constr. rmsd 3.01313e+02 6.97867e+01 2.03000e-04 DD step 221239999 load imb.: force 21.4% Step Time Lambda 221240000 4424800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96264e+03 1.18061e+04 3.01676e+01 5.43567e+01 -8.92805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36257e+04 -1.49652e+04 -1.23018e+05 3.09722e+04 -9.20459e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 -5.34406e+01 2.03459e-04 DD step 221244999 load imb.: force 21.7% Step Time Lambda 221245000 4424900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93655e+03 1.17329e+04 1.11944e+01 5.56150e+01 -8.94671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42191e+04 -1.49381e+04 -1.23888e+05 3.06868e+04 -9.32013e+04 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 5.44401e+01 1.95520e-04 DD step 221249999 load imb.: force 19.5% Step Time Lambda 221250000 4425000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06133e+03 1.17390e+04 2.56369e+01 5.12342e+01 -8.95339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34850e+04 -1.51164e+04 -1.23258e+05 3.04812e+04 -9.27769e+04 Temperature Pressure (bar) Constr. rmsd 2.98536e+02 2.71086e+01 1.99011e-04 DD step 221254999 load imb.: force 21.8% Step Time Lambda 221255000 4425100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21938e+03 1.18112e+04 2.12339e+01 6.14944e+01 -8.95843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36931e+04 -1.50325e+04 -1.23197e+05 3.09208e+04 -9.22758e+04 Temperature Pressure (bar) Constr. rmsd 3.02841e+02 5.07529e+01 2.01156e-04 DD step 221259999 load imb.: force 22.6% Step Time Lambda 221260000 4425200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08901e+03 1.18019e+04 1.44324e+01 5.19018e+01 -8.89683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39639e+04 -1.50111e+04 -1.22986e+05 3.08303e+04 -9.21557e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 1.44999e+01 1.92601e-04 DD step 221264999 load imb.: force 20.4% Step Time Lambda 221265000 4425300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83333e+03 1.19601e+04 1.71433e+01 4.83023e+01 -8.92629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36406e+04 -1.49274e+04 -1.22972e+05 3.06343e+04 -9.23376e+04 Temperature Pressure (bar) Constr. rmsd 3.00036e+02 -1.00607e+02 1.92281e-04 DD step 221269999 load imb.: force 21.8% Step Time Lambda 221270000 4425400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03966e+03 1.19751e+04 9.33867e+00 4.59451e+01 -8.97778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35685e+04 -1.50541e+04 -1.23330e+05 3.07155e+04 -9.26148e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -3.39953e+01 1.98197e-04 DD step 221274999 load imb.: force 21.2% Step Time Lambda 221275000 4425500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23574e+03 1.20822e+04 1.72183e+01 4.70353e+01 -8.88855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41474e+04 -1.51634e+04 -1.22814e+05 3.03431e+04 -9.24711e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 -2.68903e+01 1.96029e-04 DD step 221279999 load imb.: force 22.8% Step Time Lambda 221280000 4425600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10687e+03 1.18305e+04 1.04454e+01 5.02171e+01 -8.91994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.50765e+04 -1.23277e+05 3.08419e+04 -9.24348e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 7.98029e+01 1.81614e-04 DD step 221284999 load imb.: force 21.7% Step Time Lambda 221285000 4425700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93778e+03 1.20095e+04 1.85090e+01 5.24640e+01 -8.85324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41509e+04 -1.49628e+04 -1.22628e+05 3.06520e+04 -9.19759e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 -5.80376e+01 2.00483e-04 DD step 221289999 load imb.: force 25.5% Step Time Lambda 221290000 4425800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18619e+03 1.17062e+04 1.80910e+01 4.81581e+01 -8.89778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37014e+04 -1.49389e+04 -1.22659e+05 3.05601e+04 -9.20994e+04 Temperature Pressure (bar) Constr. rmsd 2.99309e+02 -3.30602e+01 1.89025e-04 DD step 221294999 load imb.: force 25.8% Step Time Lambda 221295000 4425900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02863e+03 1.17101e+04 1.65194e+01 8.11442e+01 -8.92799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36416e+04 -1.50286e+04 -1.23114e+05 3.02580e+04 -9.28556e+04 Temperature Pressure (bar) Constr. rmsd 2.96350e+02 3.73122e+00 1.94676e-04 DD step 221299999 load imb.: force 23.2% Step Time Lambda 221300000 4426000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11946e+03 1.19679e+04 2.49994e+01 6.89944e+01 -8.92573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42196e+04 -1.50200e+04 -1.23316e+05 3.06039e+04 -9.27116e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 3.48937e+01 2.05107e-04 DD step 221304999 load imb.: force 22.8% Step Time Lambda 221305000 4426100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91863e+03 1.20595e+04 1.96805e+01 7.72564e+01 -8.96127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38367e+04 -1.50921e+04 -1.23466e+05 3.07601e+04 -9.27063e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 -7.39011e+01 1.99075e-04 DD step 221309999 load imb.: force 21.3% Step Time Lambda 221310000 4426200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15503e+03 1.19119e+04 1.87292e+01 7.68282e+01 -8.96887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44350e+04 -1.50615e+04 -1.24023e+05 3.08117e+04 -9.32110e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 1.40907e+02 2.01163e-04 DD step 221314999 load imb.: force 20.6% Step Time Lambda 221315000 4426300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06556e+03 1.19808e+04 5.90052e+00 7.05346e+01 -8.90338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41175e+04 -1.51723e+04 -1.23201e+05 3.05689e+04 -9.26319e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 7.17579e+00 1.95067e-04 DD step 221319999 load imb.: force 28.1% Step Time Lambda 221320000 4426400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15160e+03 1.17229e+04 1.96107e+01 5.76843e+01 -8.88885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35104e+04 -1.50208e+04 -1.22468e+05 3.05704e+04 -9.18974e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 -3.52048e+01 1.93490e-04 DD step 221324999 load imb.: force 18.4% Step Time Lambda 221325000 4426500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28583e+03 1.18358e+04 1.15751e+01 7.27109e+01 -8.94529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30135e+04 -1.50012e+04 -1.22262e+05 3.00974e+04 -9.21642e+04 Temperature Pressure (bar) Constr. rmsd 2.94777e+02 1.18708e+02 2.07885e-04 DD step 221329999 load imb.: force 26.9% Step Time Lambda 221330000 4426600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92723e+03 1.20451e+04 1.84709e+01 6.13337e+01 -8.91110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.49990e+04 -1.22972e+05 3.06611e+04 -9.23112e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 2.98984e+01 2.11071e-04 DD step 221334999 load imb.: force 20.4% Step Time Lambda 221335000 4426700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96828e+03 1.19837e+04 2.34096e+01 5.89390e+01 -8.95569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39323e+04 -1.50241e+04 -1.23479e+05 3.03366e+04 -9.31424e+04 Temperature Pressure (bar) Constr. rmsd 2.97120e+02 -4.10307e+01 1.96259e-04 DD step 221339999 load imb.: force 20.5% Step Time Lambda 221340000 4426800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91330e+03 1.18633e+04 8.82841e+00 4.56187e+01 -8.92412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40109e+04 -1.49194e+04 -1.23341e+05 3.08029e+04 -9.25377e+04 Temperature Pressure (bar) Constr. rmsd 3.01687e+02 -1.37415e+00 1.97237e-04 DD step 221344999 load imb.: force 20.3% Step Time Lambda 221345000 4426900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04309e+03 1.21366e+04 1.63852e+01 6.64110e+01 -8.87829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44376e+04 -1.49703e+04 -1.22928e+05 3.04909e+04 -9.24374e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 8.20550e+00 2.00976e-04 DD step 221349999 load imb.: force 19.2% Step Time Lambda 221350000 4427000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77163e+03 1.18681e+04 3.14844e+01 4.63442e+01 -8.96262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36194e+04 -1.49295e+04 -1.23457e+05 3.05243e+04 -9.29332e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 -8.61258e+01 2.04374e-04 DD step 221354999 load imb.: force 22.3% Step Time Lambda 221355000 4427100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97665e+03 1.17993e+04 1.94334e+01 6.15179e+01 -8.99823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34671e+04 -1.50174e+04 -1.23610e+05 3.05245e+04 -9.30853e+04 Temperature Pressure (bar) Constr. rmsd 2.98961e+02 3.89943e+01 2.04535e-04 DD step 221359999 load imb.: force 20.9% Step Time Lambda 221360000 4427200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98039e+03 1.18414e+04 2.22280e+01 6.65780e+01 -8.93500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38504e+04 -1.49409e+04 -1.23231e+05 3.07627e+04 -9.24680e+04 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 -3.75444e+01 1.85075e-04 DD step 221364999 load imb.: force 23.0% Step Time Lambda 221365000 4427300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11135e+03 1.17202e+04 7.69698e+00 5.70765e+01 -8.89553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35968e+04 -1.49689e+04 -1.22625e+05 3.06435e+04 -9.19813e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 4.20255e+01 1.98253e-04 DD step 221369999 load imb.: force 21.4% Step Time Lambda 221370000 4427400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13294e+03 1.17139e+04 1.84203e+01 5.75031e+01 -8.94604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32352e+04 -1.48788e+04 -1.22652e+05 3.04491e+04 -9.22025e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 4.08396e-01 1.96514e-04 DD step 221374999 load imb.: force 22.9% Step Time Lambda 221375000 4427500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92750e+03 1.19438e+04 2.15338e+01 5.78937e+01 -8.96451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37803e+04 -1.49920e+04 -1.23467e+05 3.09851e+04 -9.24816e+04 Temperature Pressure (bar) Constr. rmsd 3.03471e+02 -1.82556e+01 2.09401e-04 DD step 221379999 load imb.: force 24.8% Step Time Lambda 221380000 4427600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95455e+03 1.19616e+04 2.24395e+01 6.91349e+01 -8.96269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37633e+04 -1.51216e+04 -1.23504e+05 3.03749e+04 -9.31291e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 -7.36747e+01 2.00045e-04 Writing checkpoint, step 221380115 at Wed Apr 8 19:07:38 2015 DD step 221384999 load imb.: force 22.8% Step Time Lambda 221385000 4427700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96384e+03 1.20420e+04 3.26922e+01 8.13792e+01 -8.88613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38685e+04 -1.49394e+04 -1.22549e+05 3.05134e+04 -9.20359e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 7.94313e+01 1.99559e-04 DD step 221389999 load imb.: force 21.5% Step Time Lambda 221390000 4427800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24325e+03 1.20153e+04 1.61454e+01 4.98582e+01 -8.90009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38580e+04 -1.51268e+04 -1.22661e+05 3.10321e+04 -9.16291e+04 Temperature Pressure (bar) Constr. rmsd 3.03932e+02 3.17806e+01 2.03001e-04 DD step 221394999 load imb.: force 20.8% Step Time Lambda 221395000 4427900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11175e+03 1.18678e+04 1.99376e+01 5.50718e+01 -8.93718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42365e+04 -1.49887e+04 -1.23542e+05 3.04697e+04 -9.30727e+04 Temperature Pressure (bar) Constr. rmsd 2.98423e+02 8.23840e+01 1.97459e-04 DD step 221399999 load imb.: force 24.5% Step Time Lambda 221400000 4428000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95683e+03 1.20433e+04 2.51058e+01 6.22509e+01 -8.97086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38805e+04 -1.50105e+04 -1.23512e+05 3.05341e+04 -9.29782e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 -7.64430e+01 1.86099e-04 DD step 221404999 load imb.: force 24.2% Step Time Lambda 221405000 4428100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09444e+03 1.19929e+04 1.71339e+01 5.24392e+01 -8.90216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40984e+04 -1.51145e+04 -1.23078e+05 3.07711e+04 -9.23065e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 4.73906e+01 2.09098e-04 DD step 221409999 load imb.: force 21.0% Step Time Lambda 221410000 4428200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05780e+03 1.21506e+04 8.92216e+00 6.26940e+01 -8.88234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44647e+04 -1.51139e+04 -1.23122e+05 3.02599e+04 -9.28622e+04 Temperature Pressure (bar) Constr. rmsd 2.96368e+02 2.42872e+01 2.04150e-04 DD step 221414999 load imb.: force 23.8% Step Time Lambda 221415000 4428300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98323e+03 1.20050e+04 2.63319e+01 6.14254e+01 -8.92450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33281e+04 -1.49926e+04 -1.22490e+05 3.07426e+04 -9.17472e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 5.46227e+01 1.91212e-04 DD step 221419999 load imb.: force 20.3% Step Time Lambda 221420000 4428400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88093e+03 1.19149e+04 1.87273e+01 7.63517e+01 -8.92638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34533e+04 -1.48776e+04 -1.22704e+05 3.08686e+04 -9.18351e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 7.22002e+00 1.87714e-04 DD step 221424999 load imb.: force 22.2% Step Time Lambda 221425000 4428500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04367e+03 1.19097e+04 2.13598e+01 6.68447e+01 -8.92389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39611e+04 -1.50176e+04 -1.23176e+05 3.04985e+04 -9.26775e+04 Temperature Pressure (bar) Constr. rmsd 2.98705e+02 6.52965e+01 1.89255e-04 DD step 221429999 load imb.: force 25.2% Step Time Lambda 221430000 4428600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08121e+03 1.20964e+04 3.14797e+01 6.81014e+01 -8.92700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41761e+04 -1.51023e+04 -1.23271e+05 3.04036e+04 -9.28676e+04 Temperature Pressure (bar) Constr. rmsd 2.97776e+02 -4.84397e+01 1.97632e-04 DD step 221434999 load imb.: force 22.5% Step Time Lambda 221435000 4428700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11878e+03 1.21002e+04 1.38490e+01 4.69671e+01 -8.92983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40035e+04 -1.51698e+04 -1.23192e+05 3.11718e+04 -9.20200e+04 Temperature Pressure (bar) Constr. rmsd 3.05300e+02 4.89299e+01 1.94939e-04 DD step 221439999 load imb.: force 20.9% Step Time Lambda 221440000 4428800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89263e+03 1.18760e+04 1.70443e+01 4.42943e+01 -8.93708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38201e+04 -1.49858e+04 -1.23347e+05 3.04842e+04 -9.28625e+04 Temperature Pressure (bar) Constr. rmsd 2.98566e+02 1.16641e+02 1.97924e-04 DD step 221444999 load imb.: force 23.1% Step Time Lambda 221445000 4428900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94717e+03 1.17526e+04 1.56843e+01 7.69595e+01 -8.91590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38921e+04 -1.49613e+04 -1.23220e+05 3.02503e+04 -9.29697e+04 Temperature Pressure (bar) Constr. rmsd 2.96275e+02 -7.69761e+01 1.97437e-04 DD step 221449999 load imb.: force 22.6% Step Time Lambda 221450000 4429000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98394e+03 1.20735e+04 1.15548e+01 5.05329e+01 -8.93675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40323e+04 -1.50479e+04 -1.23328e+05 3.09040e+04 -9.24242e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 -7.87517e+01 1.95645e-04 DD step 221454999 load imb.: force 20.8% Step Time Lambda 221455000 4429100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16210e+03 1.18018e+04 1.62512e+01 6.84820e+01 -8.91577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39761e+04 -1.50196e+04 -1.23105e+05 3.07388e+04 -9.23660e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 -3.57938e+01 2.09752e-04 DD step 221459999 load imb.: force 25.3% Step Time Lambda 221460000 4429200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00493e+03 1.19585e+04 1.24114e+01 5.44909e+01 -8.94370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42621e+04 -1.49330e+04 -1.23602e+05 3.09182e+04 -9.26835e+04 Temperature Pressure (bar) Constr. rmsd 3.02817e+02 -3.84335e+01 1.97392e-04 DD step 221464999 load imb.: force 22.8% Step Time Lambda 221465000 4429300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84287e+03 1.18776e+04 8.76652e+00 5.60686e+01 -8.92842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39862e+04 -1.50292e+04 -1.23514e+05 3.10100e+04 -9.25043e+04 Temperature Pressure (bar) Constr. rmsd 3.03715e+02 -1.80499e+01 1.96531e-04 DD step 221469999 load imb.: force 23.1% Step Time Lambda 221470000 4429400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03528e+03 1.18120e+04 1.29542e+01 7.57763e+01 -8.96185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34735e+04 -1.49419e+04 -1.23098e+05 3.04889e+04 -9.26090e+04 Temperature Pressure (bar) Constr. rmsd 2.98611e+02 -1.35470e+01 1.98580e-04 DD step 221474999 load imb.: force 19.5% Step Time Lambda 221475000 4429500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22345e+03 1.18830e+04 1.76384e+01 4.76530e+01 -8.92476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38353e+04 -1.51185e+04 -1.23030e+05 3.08670e+04 -9.21625e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 2.14319e+01 2.10270e-04 DD step 221479999 load imb.: force 22.9% Step Time Lambda 221480000 4429600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03974e+03 1.19490e+04 1.45369e+01 3.78055e+01 -8.88950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46222e+04 -1.50176e+04 -1.23494e+05 3.10642e+04 -9.24296e+04 Temperature Pressure (bar) Constr. rmsd 3.04246e+02 7.04732e+01 1.95540e-04 DD step 221484999 load imb.: force 20.2% Step Time Lambda 221485000 4429700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05060e+03 1.20542e+04 9.93311e+00 5.97369e+01 -8.93266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38176e+04 -1.51670e+04 -1.23137e+05 3.09668e+04 -9.21698e+04 Temperature Pressure (bar) Constr. rmsd 3.03293e+02 4.48964e+01 2.01922e-04 DD step 221489999 load imb.: force 22.8% Step Time Lambda 221490000 4429800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23314e+03 1.18665e+04 1.14060e+01 4.95112e+01 -8.98129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31947e+04 -1.49786e+04 -1.22826e+05 3.05238e+04 -9.23019e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 1.74165e+01 1.90531e-04 DD step 221494999 load imb.: force 22.1% Step Time Lambda 221495000 4429900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14795e+03 1.19121e+04 1.63864e+01 6.29085e+01 -8.95315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34822e+04 -1.49141e+04 -1.22788e+05 3.08987e+04 -9.18897e+04 Temperature Pressure (bar) Constr. rmsd 3.02625e+02 5.32456e+01 2.03979e-04 DD step 221499999 load imb.: force 20.9% Step Time Lambda 221500000 4430000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03808e+03 1.19112e+04 2.44913e+01 5.47665e+01 -8.86567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37573e+04 -1.50412e+04 -1.22427e+05 3.07488e+04 -9.16779e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 6.40368e+01 2.00630e-04 DD step 221504999 load imb.: force 22.2% Step Time Lambda 221505000 4430100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15372e+03 1.17463e+04 2.28245e+01 6.38017e+01 -8.95840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37328e+04 -1.50839e+04 -1.23414e+05 3.05912e+04 -9.28228e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 -2.21697e+01 2.03590e-04 DD step 221509999 load imb.: force 21.3% Step Time Lambda 221510000 4430200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16348e+03 1.17879e+04 1.11621e+01 6.15615e+01 -8.92822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38178e+04 -1.51505e+04 -1.23226e+05 3.06777e+04 -9.25488e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 2.91588e+01 1.93292e-04 DD step 221514999 load imb.: force 22.0% Step Time Lambda 221515000 4430300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19509e+03 1.17073e+04 7.29521e+00 6.19083e+01 -8.94910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34576e+04 -1.49408e+04 -1.22918e+05 3.07557e+04 -9.21621e+04 Temperature Pressure (bar) Constr. rmsd 3.01225e+02 -1.83462e+01 1.99845e-04 DD step 221519999 load imb.: force 20.3% Step Time Lambda 221520000 4430400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10624e+03 1.18767e+04 1.20899e+01 7.13203e+01 -8.94800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38899e+04 -1.49128e+04 -1.23216e+05 3.04372e+04 -9.27792e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 -5.16726e+01 1.95932e-04 DD step 221524999 load imb.: force 19.1% Step Time Lambda 221525000 4430500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15938e+03 1.17463e+04 1.40890e+01 6.43798e+01 -8.96271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29604e+04 -1.50308e+04 -1.22634e+05 3.12166e+04 -9.14175e+04 Temperature Pressure (bar) Constr. rmsd 3.05739e+02 -9.38722e+01 2.01378e-04 DD step 221529999 load imb.: force 23.3% Step Time Lambda 221530000 4430600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13620e+03 1.20275e+04 2.05090e+01 6.55671e+01 -8.97034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.50632e+04 -1.23890e+05 3.03564e+04 -9.35333e+04 Temperature Pressure (bar) Constr. rmsd 2.97314e+02 3.90298e+01 1.91664e-04 DD step 221534999 load imb.: force 18.6% Step Time Lambda 221535000 4430700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14984e+03 1.16070e+04 1.93478e+01 6.71852e+01 -8.94660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.49446e+04 -1.23559e+05 3.07026e+04 -9.28559e+04 Temperature Pressure (bar) Constr. rmsd 3.00705e+02 1.84228e+01 2.01350e-04 DD step 221539999 load imb.: force 21.7% Step Time Lambda 221540000 4430800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03204e+03 1.19720e+04 2.58891e+01 7.86952e+01 -8.88295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40281e+04 -1.50197e+04 -1.22769e+05 3.13734e+04 -9.13954e+04 Temperature Pressure (bar) Constr. rmsd 3.07274e+02 1.12924e+01 2.01373e-04 DD step 221544999 load imb.: force 19.8% Step Time Lambda 221545000 4430900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19071e+03 1.16634e+04 1.48045e+01 8.27688e+01 -8.92519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36017e+04 -1.50703e+04 -1.22972e+05 3.07586e+04 -9.22136e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 1.45247e+01 2.06377e-04 DD step 221549999 load imb.: force 23.3% Step Time Lambda 221550000 4431000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99036e+03 1.20320e+04 2.32168e+01 4.91032e+01 -8.94994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42108e+04 -1.49786e+04 -1.23594e+05 3.11593e+04 -9.24349e+04 Temperature Pressure (bar) Constr. rmsd 3.05178e+02 -2.23876e+01 1.97373e-04 DD step 221554999 load imb.: force 19.6% Step Time Lambda 221555000 4431100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19897e+03 1.20277e+04 9.06332e+00 5.72810e+01 -8.92385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42473e+04 -1.50724e+04 -1.23265e+05 3.08747e+04 -9.23904e+04 Temperature Pressure (bar) Constr. rmsd 3.02390e+02 4.27455e+01 2.04124e-04 DD step 221559999 load imb.: force 20.7% Step Time Lambda 221560000 4431200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05534e+03 1.19822e+04 1.32227e+01 5.12362e+01 -8.92554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39647e+04 -1.50539e+04 -1.23172e+05 3.07746e+04 -9.23973e+04 Temperature Pressure (bar) Constr. rmsd 3.01410e+02 4.97016e+01 1.95389e-04 DD step 221564999 load imb.: force 22.5% Step Time Lambda 221565000 4431300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00062e+03 1.17825e+04 1.95247e+01 9.62866e+01 -8.93636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38828e+04 -1.51181e+04 -1.23466e+05 3.11934e+04 -9.22721e+04 Temperature Pressure (bar) Constr. rmsd 3.05512e+02 -3.43315e+01 2.04849e-04 DD step 221569999 load imb.: force 21.5% Step Time Lambda 221570000 4431400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14728e+03 1.19063e+04 1.95640e+01 3.93340e+01 -8.92313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36413e+04 -1.49692e+04 -1.22729e+05 3.07022e+04 -9.20270e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 3.49668e+01 2.02698e-04 DD step 221574999 load imb.: force 21.8% Step Time Lambda 221575000 4431500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86919e+03 1.18821e+04 1.30027e+01 6.38673e+01 -8.93116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36298e+04 -1.50567e+04 -1.23170e+05 3.05267e+04 -9.26432e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 -3.32208e+01 1.91850e-04 DD step 221579999 load imb.: force 21.3% Step Time Lambda 221580000 4431600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03624e+03 1.19205e+04 1.92555e+01 4.65967e+01 -8.90106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39499e+04 -1.49491e+04 -1.22887e+05 3.07267e+04 -9.21602e+04 Temperature Pressure (bar) Constr. rmsd 3.00941e+02 1.86842e+01 2.01978e-04 DD step 221584999 load imb.: force 20.6% Step Time Lambda 221585000 4431700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05040e+03 1.19188e+04 1.35194e+01 5.84776e+01 -8.94954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37966e+04 -1.51041e+04 -1.23355e+05 3.09182e+04 -9.24367e+04 Temperature Pressure (bar) Constr. rmsd 3.02817e+02 -2.05433e+01 2.00584e-04 DD step 221589999 load imb.: force 19.9% Step Time Lambda 221590000 4431800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07454e+03 1.18706e+04 1.95027e+01 6.81604e+01 -8.95882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40481e+04 -1.50986e+04 -1.23702e+05 3.03670e+04 -9.33352e+04 Temperature Pressure (bar) Constr. rmsd 2.97417e+02 2.13095e+01 1.99901e-04 DD step 221594999 load imb.: force 22.3% Step Time Lambda 221595000 4431900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19747e+03 1.19318e+04 1.67957e+01 6.72623e+01 -9.00549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34953e+04 -1.51132e+04 -1.23450e+05 3.03142e+04 -9.31359e+04 Temperature Pressure (bar) Constr. rmsd 2.96900e+02 -8.39055e+01 1.95168e-04 DD step 221599999 load imb.: force 23.3% Step Time Lambda 221600000 4432000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25817e+03 1.17745e+04 2.52823e+01 3.71530e+01 -8.93178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38330e+04 -1.50539e+04 -1.23110e+05 3.08090e+04 -9.23006e+04 Temperature Pressure (bar) Constr. rmsd 3.01747e+02 -5.14601e+00 2.05967e-04 DD step 221604999 load imb.: force 22.4% Step Time Lambda 221605000 4432100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00437e+03 1.20227e+04 2.28048e+01 7.11472e+01 -8.91458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40666e+04 -1.50745e+04 -1.23166e+05 3.04714e+04 -9.26945e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 4.73894e+01 1.83066e-04 DD step 221609999 load imb.: force 22.3% Step Time Lambda 221610000 4432200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18072e+03 1.21063e+04 2.42781e+01 5.91631e+01 -8.92805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41026e+04 -1.51475e+04 -1.23160e+05 3.06457e+04 -9.25144e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 -5.99238e+01 1.92442e-04 DD step 221614999 load imb.: force 22.6% Step Time Lambda 221615000 4432300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98812e+03 1.18599e+04 1.40444e+01 5.89877e+01 -8.98429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38089e+04 -1.49861e+04 -1.23717e+05 3.07740e+04 -9.29429e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 4.13005e-03 2.09194e-04 DD step 221619999 load imb.: force 24.1% Step Time Lambda 221620000 4432400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95721e+03 1.17714e+04 1.42492e+01 7.06045e+01 -8.90141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44871e+04 -1.49664e+04 -1.23654e+05 3.06501e+04 -9.30040e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 8.90405e+01 1.94056e-04 DD step 221624999 load imb.: force 22.7% Step Time Lambda 221625000 4432500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18088e+03 1.19603e+04 1.37432e+01 5.58163e+01 -8.87823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41029e+04 -1.51618e+04 -1.22836e+05 3.11503e+04 -9.16860e+04 Temperature Pressure (bar) Constr. rmsd 3.05089e+02 -9.62163e-01 2.05178e-04 DD step 221629999 load imb.: force 21.8% Step Time Lambda 221630000 4432600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32443e+03 1.18507e+04 8.71797e+00 5.10148e+01 -8.96029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40037e+04 -1.50395e+04 -1.23411e+05 3.09861e+04 -9.24250e+04 Temperature Pressure (bar) Constr. rmsd 3.03481e+02 -1.24546e+01 1.92051e-04 DD step 221634999 load imb.: force 22.6% Step Time Lambda 221635000 4432700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13447e+03 1.18724e+04 4.44222e+00 6.37962e+01 -8.90575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45516e+04 -1.51480e+04 -1.23682e+05 3.02619e+04 -9.34201e+04 Temperature Pressure (bar) Constr. rmsd 2.96389e+02 -4.37020e+01 1.83110e-04 DD step 221639999 load imb.: force 20.8% Step Time Lambda 221640000 4432800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15661e+03 1.17733e+04 2.52432e+01 6.30063e+01 -8.97139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45394e+04 -1.50660e+04 -1.24301e+05 3.03608e+04 -9.39403e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 7.56897e+01 1.85178e-04 DD step 221644999 load imb.: force 25.9% Step Time Lambda 221645000 4432900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02624e+03 1.19861e+04 2.85231e+01 5.64556e+01 -8.90778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48450e+04 -1.51711e+04 -1.23997e+05 3.06008e+04 -9.33958e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 1.76544e+02 1.85866e-04 DD step 221649999 load imb.: force 21.2% Step Time Lambda 221650000 4433000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01532e+03 1.18513e+04 1.06185e+01 7.12015e+01 -8.96703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39922e+04 -1.49950e+04 -1.23709e+05 3.04204e+04 -9.32887e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 -2.43669e+01 1.90559e-04 DD step 221654999 load imb.: force 22.4% Step Time Lambda 221655000 4433100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13125e+03 1.17964e+04 1.94095e+01 7.13721e+01 -8.95537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37600e+04 -1.51491e+04 -1.23444e+05 3.05769e+04 -9.28675e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 -4.81034e+00 2.01670e-04 DD step 221659999 load imb.: force 20.7% Step Time Lambda 221660000 4433200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08864e+03 1.19895e+04 1.60451e+01 4.28035e+01 -8.98079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42255e+04 -1.50974e+04 -1.23994e+05 3.08397e+04 -9.31542e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 -4.04144e+01 2.02690e-04 DD step 221664999 load imb.: force 24.2% Step Time Lambda 221665000 4433300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73452e+03 1.19114e+04 1.32047e+01 6.27714e+01 -8.87711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42750e+04 -1.49300e+04 -1.23254e+05 3.05271e+04 -9.27271e+04 Temperature Pressure (bar) Constr. rmsd 2.98985e+02 -3.63440e+01 1.93122e-04 DD step 221669999 load imb.: force 21.7% Step Time Lambda 221670000 4433400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09316e+03 1.16337e+04 1.28690e+01 5.90131e+01 -8.93735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41317e+04 -1.49473e+04 -1.23654e+05 3.03828e+04 -9.32710e+04 Temperature Pressure (bar) Constr. rmsd 2.97572e+02 -9.04579e+00 1.82550e-04 DD step 221674999 load imb.: force 22.4% Step Time Lambda 221675000 4433500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15386e+03 1.19847e+04 6.72257e+00 4.52446e+01 -8.90385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41657e+04 -1.52207e+04 -1.23234e+05 3.07828e+04 -9.24516e+04 Temperature Pressure (bar) Constr. rmsd 3.01490e+02 4.25729e+01 2.02165e-04 DD step 221679999 load imb.: force 20.2% Step Time Lambda 221680000 4433600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09297e+03 1.19328e+04 1.69801e+01 5.85168e+01 -8.98858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41648e+04 -1.50619e+04 -1.24011e+05 3.08375e+04 -9.31738e+04 Temperature Pressure (bar) Constr. rmsd 3.02026e+02 7.07434e+01 1.92462e-04 DD step 221684999 load imb.: force 22.7% Step Time Lambda 221685000 4433700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17715e+03 1.19121e+04 1.53686e+01 5.21791e+01 -8.98699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40396e+04 -1.51788e+04 -1.23931e+05 3.07354e+04 -9.31960e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 6.88771e+01 1.96545e-04 DD step 221689999 load imb.: force 23.1% Step Time Lambda 221690000 4433800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17780e+03 1.19646e+04 1.15079e+01 8.61888e+01 -8.91763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43622e+04 -1.51235e+04 -1.23422e+05 3.03983e+04 -9.30236e+04 Temperature Pressure (bar) Constr. rmsd 2.97724e+02 7.12071e+01 1.90879e-04 DD step 221694999 load imb.: force 21.7% Step Time Lambda 221695000 4433900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95686e+03 1.19420e+04 2.15949e+01 5.51681e+01 -8.93488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40843e+04 -1.50470e+04 -1.23504e+05 3.12055e+04 -9.22990e+04 Temperature Pressure (bar) Constr. rmsd 3.05630e+02 2.24479e+01 2.02279e-04 DD step 221699999 load imb.: force 19.4% Step Time Lambda 221700000 4434000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14645e+03 1.17073e+04 1.08472e+01 6.80962e+01 -8.90063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33449e+04 -1.47980e+04 -1.22216e+05 3.04209e+04 -9.17954e+04 Temperature Pressure (bar) Constr. rmsd 2.97946e+02 -9.67716e+01 1.96008e-04 DD step 221704999 load imb.: force 21.6% Step Time Lambda 221705000 4434100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93183e+03 1.18300e+04 6.28808e+00 6.05888e+01 -8.92776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42651e+04 -1.49709e+04 -1.23685e+05 3.04951e+04 -9.31898e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -3.87801e+01 1.97845e-04 DD step 221709999 load imb.: force 20.7% Step Time Lambda 221710000 4434200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91722e+03 1.19303e+04 1.95339e+01 6.32266e+01 -8.87723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39539e+04 -1.50168e+04 -1.22813e+05 3.04127e+04 -9.24001e+04 Temperature Pressure (bar) Constr. rmsd 2.97865e+02 -9.87049e+01 1.95921e-04 DD step 221714999 load imb.: force 20.1% Step Time Lambda 221715000 4434300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98686e+03 1.18522e+04 1.32173e+01 7.02902e+01 -8.91961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41252e+04 -1.50836e+04 -1.23482e+05 3.06516e+04 -9.28308e+04 Temperature Pressure (bar) Constr. rmsd 3.00205e+02 3.06237e+01 1.89675e-04 DD step 221719999 load imb.: force 25.9% Step Time Lambda 221720000 4434400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11006e+03 1.19143e+04 1.53364e+01 5.30830e+01 -8.89484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38790e+04 -1.51866e+04 -1.22921e+05 3.07865e+04 -9.21347e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 3.04851e+01 1.95060e-04 DD step 221724999 load imb.: force 21.8% Step Time Lambda 221725000 4434500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13317e+03 1.18405e+04 2.01627e+01 6.28541e+01 -8.87792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37889e+04 -1.49867e+04 -1.22498e+05 3.09088e+04 -9.15894e+04 Temperature Pressure (bar) Constr. rmsd 3.02724e+02 1.69564e+01 1.91675e-04 DD step 221729999 load imb.: force 21.2% Step Time Lambda 221730000 4434600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08416e+03 1.16622e+04 2.03683e+01 6.77443e+01 -8.92807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36994e+04 -1.48449e+04 -1.22990e+05 3.11295e+04 -9.18610e+04 Temperature Pressure (bar) Constr. rmsd 3.04885e+02 4.30392e+01 1.95782e-04 DD step 221734999 load imb.: force 20.2% Step Time Lambda 221735000 4434700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20273e+03 1.18693e+04 1.44050e+01 4.20843e+01 -8.95688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39513e+04 -1.51644e+04 -1.23556e+05 3.05517e+04 -9.30042e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 -3.18788e+01 1.91839e-04 DD step 221739999 load imb.: force 22.0% Step Time Lambda 221740000 4434800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98678e+03 1.18134e+04 2.08249e+01 5.14621e+01 -8.93755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42623e+04 -1.50219e+04 -1.23787e+05 3.05357e+04 -9.32514e+04 Temperature Pressure (bar) Constr. rmsd 2.99070e+02 6.12017e+01 1.92673e-04 DD step 221744999 load imb.: force 22.4% Step Time Lambda 221745000 4434900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90664e+03 1.18168e+04 1.14799e+01 6.12748e+01 -8.92117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37220e+04 -1.49581e+04 -1.23096e+05 3.06776e+04 -9.24180e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 9.55716e+00 1.96325e-04 DD step 221749999 load imb.: force 22.8% Step Time Lambda 221750000 4435000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94808e+03 1.16625e+04 3.66602e+01 5.11595e+01 -8.94746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34814e+04 -1.50126e+04 -1.23270e+05 3.02050e+04 -9.30652e+04 Temperature Pressure (bar) Constr. rmsd 2.95831e+02 5.05277e+01 1.93690e-04 DD step 221754999 load imb.: force 21.5% Step Time Lambda 221755000 4435100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18706e+03 1.16236e+04 1.91321e+01 4.21445e+01 -8.98295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29140e+04 -1.48750e+04 -1.22747e+05 3.04905e+04 -9.22562e+04 Temperature Pressure (bar) Constr. rmsd 2.98627e+02 -4.40220e+01 1.97604e-04 DD step 221759999 load imb.: force 23.8% Step Time Lambda 221760000 4435200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89300e+03 1.17384e+04 1.02878e+01 4.89836e+01 -8.87078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38734e+04 -1.50516e+04 -1.22942e+05 3.09833e+04 -9.19589e+04 Temperature Pressure (bar) Constr. rmsd 3.03453e+02 -1.44199e+01 2.00990e-04 DD step 221764999 load imb.: force 21.2% Step Time Lambda 221765000 4435300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91702e+03 1.18160e+04 1.65213e+01 5.17217e+01 -8.90855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39845e+04 -1.50047e+04 -1.23274e+05 3.03467e+04 -9.29268e+04 Temperature Pressure (bar) Constr. rmsd 2.97219e+02 1.58094e+01 1.95761e-04 DD step 221769999 load imb.: force 20.7% Step Time Lambda 221770000 4435400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08530e+03 1.19383e+04 1.86095e+01 3.41510e+01 -8.96418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39805e+04 -1.50699e+04 -1.23616e+05 3.04420e+04 -9.31738e+04 Temperature Pressure (bar) Constr. rmsd 2.98152e+02 5.79077e+01 1.91213e-04 DD step 221774999 load imb.: force 19.9% Step Time Lambda 221775000 4435500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11417e+03 1.18784e+04 8.26934e+00 6.48343e+01 -8.96970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38380e+04 -1.49556e+04 -1.23425e+05 3.06123e+04 -9.28125e+04 Temperature Pressure (bar) Constr. rmsd 2.99820e+02 -4.35549e+01 2.00072e-04 DD step 221779999 load imb.: force 22.3% Step Time Lambda 221780000 4435600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26893e+03 1.18021e+04 2.38661e+01 4.60450e+01 -8.95388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40937e+04 -1.50535e+04 -1.23545e+05 3.08966e+04 -9.26484e+04 Temperature Pressure (bar) Constr. rmsd 3.02604e+02 -5.88860e+00 1.98125e-04 DD step 221784999 load imb.: force 22.0% Step Time Lambda 221785000 4435700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98712e+03 1.19248e+04 1.47591e+01 6.63883e+01 -8.97369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38478e+04 -1.50591e+04 -1.23651e+05 3.07521e+04 -9.28986e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 6.37700e+01 1.94037e-04 DD step 221789999 load imb.: force 23.2% Step Time Lambda 221790000 4435800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16286e+03 1.19816e+04 1.97874e+01 4.05341e+01 -8.91942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42182e+04 -1.52284e+04 -1.23436e+05 3.10308e+04 -9.24052e+04 Temperature Pressure (bar) Constr. rmsd 3.03919e+02 7.74186e+01 2.01888e-04 DD step 221794999 load imb.: force 21.6% Step Time Lambda 221795000 4435900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25350e+03 1.19980e+04 1.65019e+01 7.12022e+01 -8.95447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43082e+04 -1.51626e+04 -1.23676e+05 3.07907e+04 -9.28856e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 -9.59715e+00 1.88052e-04 DD step 221799999 load imb.: force 24.6% Step Time Lambda 221800000 4436000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09917e+03 1.17924e+04 1.33454e+01 5.49545e+01 -8.96744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39553e+04 -1.50458e+04 -1.23716e+05 3.10785e+04 -9.26371e+04 Temperature Pressure (bar) Constr. rmsd 3.04386e+02 5.25656e+01 1.96336e-04 DD step 221804999 load imb.: force 19.5% Step Time Lambda 221805000 4436100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21372e+03 1.20648e+04 1.34399e+01 4.69977e+01 -8.94378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36855e+04 -1.51053e+04 -1.22890e+05 3.06689e+04 -9.22207e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 -4.32322e+01 1.94167e-04 DD step 221809999 load imb.: force 22.8% Step Time Lambda 221810000 4436200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13558e+03 1.20426e+04 1.13039e+01 8.85884e+01 -8.94996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42498e+04 -1.51735e+04 -1.23645e+05 3.05432e+04 -9.31015e+04 Temperature Pressure (bar) Constr. rmsd 2.99144e+02 -1.94177e+01 1.91967e-04 DD step 221814999 load imb.: force 21.8% Step Time Lambda 221815000 4436300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05809e+03 1.16867e+04 1.72298e+01 6.03512e+01 -8.90723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36535e+04 -1.48947e+04 -1.22798e+05 3.03264e+04 -9.24717e+04 Temperature Pressure (bar) Constr. rmsd 2.97020e+02 1.34023e+02 2.00029e-04 DD step 221819999 load imb.: force 20.2% Step Time Lambda 221820000 4436400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89911e+03 1.20053e+04 1.01869e+01 5.71360e+01 -8.91255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36626e+04 -1.50941e+04 -1.22910e+05 3.09221e+04 -9.19883e+04 Temperature Pressure (bar) Constr. rmsd 3.02854e+02 -7.00646e+01 1.92318e-04 DD step 221824999 load imb.: force 19.5% Step Time Lambda 221825000 4436500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21060e+03 1.19860e+04 1.87350e+01 7.15854e+01 -8.94205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38252e+04 -1.50412e+04 -1.23000e+05 3.04742e+04 -9.25257e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 -4.12157e+01 1.90938e-04 DD step 221829999 load imb.: force 22.3% Step Time Lambda 221830000 4436600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18444e+03 1.18456e+04 2.08624e+01 5.77698e+01 -8.97143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37673e+04 -1.49721e+04 -1.23345e+05 3.07353e+04 -9.26096e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 5.28957e+01 1.96478e-04 DD step 221834999 load imb.: force 22.5% Step Time Lambda 221835000 4436700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84579e+03 1.18453e+04 2.27581e+01 7.49922e+01 -8.94526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35684e+04 -1.48118e+04 -1.23044e+05 3.10800e+04 -9.19640e+04 Temperature Pressure (bar) Constr. rmsd 3.04400e+02 6.88897e+01 1.99016e-04 Writing checkpoint, step 221837675 at Wed Apr 8 19:22:38 2015 DD step 221839999 load imb.: force 23.0% Step Time Lambda 221840000 4436800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88907e+03 1.19216e+04 9.62373e+00 4.91562e+01 -8.94048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41404e+04 -1.50015e+04 -1.23677e+05 3.11024e+04 -9.25749e+04 Temperature Pressure (bar) Constr. rmsd 3.04620e+02 -5.22694e+00 2.15223e-04 DD step 221844999 load imb.: force 26.9% Step Time Lambda 221845000 4436900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94329e+03 1.20462e+04 1.33114e+01 6.77434e+01 -8.92105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44127e+04 -1.51518e+04 -1.23704e+05 3.09350e+04 -9.27694e+04 Temperature Pressure (bar) Constr. rmsd 3.02981e+02 2.30772e+01 1.94813e-04 DD step 221849999 load imb.: force 21.3% Step Time Lambda 221850000 4437000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27015e+03 1.20873e+04 2.09854e+01 5.82649e+01 -8.93171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44219e+04 -1.51138e+04 -1.23416e+05 3.05287e+04 -9.28874e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 -2.94502e+01 1.86877e-04 DD step 221854999 load imb.: force 20.3% Step Time Lambda 221855000 4437100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06299e+03 1.18061e+04 2.11846e+01 4.10062e+01 -8.93392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36791e+04 -1.49843e+04 -1.23071e+05 3.05845e+04 -9.24869e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 1.19872e+00 2.06099e-04 DD step 221859999 load imb.: force 23.3% Step Time Lambda 221860000 4437200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17448e+03 1.18771e+04 1.55811e+01 3.50963e+01 -8.93160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33835e+04 -1.50128e+04 -1.22610e+05 3.05256e+04 -9.20846e+04 Temperature Pressure (bar) Constr. rmsd 2.98971e+02 -5.86730e+01 1.96022e-04 DD step 221864999 load imb.: force 23.4% Step Time Lambda 221865000 4437300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99806e+03 1.18468e+04 8.93734e+00 7.09186e+01 -8.92113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35725e+04 -1.50172e+04 -1.22876e+05 3.06891e+04 -9.21872e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -6.08876e+01 1.95329e-04 DD step 221869999 load imb.: force 28.0% Step Time Lambda 221870000 4437400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98426e+03 1.19288e+04 1.11144e+01 5.29001e+01 -8.99373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31147e+04 -1.49493e+04 -1.23024e+05 3.06155e+04 -9.24086e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 -1.46189e+02 1.94663e-04 DD step 221874999 load imb.: force 22.2% Step Time Lambda 221875000 4437500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93990e+03 1.19425e+04 1.81687e+01 7.41628e+01 -8.91385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38287e+04 -1.49249e+04 -1.22917e+05 3.07820e+04 -9.21354e+04 Temperature Pressure (bar) Constr. rmsd 3.01482e+02 -6.88318e+00 2.02783e-04 DD step 221879999 load imb.: force 21.9% Step Time Lambda 221880000 4437600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09261e+03 1.19493e+04 1.79642e+01 5.91751e+01 -8.93988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35904e+04 -1.50196e+04 -1.22890e+05 3.10363e+04 -9.18535e+04 Temperature Pressure (bar) Constr. rmsd 3.03972e+02 -2.04034e+01 2.03869e-04 DD step 221884999 load imb.: force 24.3% Step Time Lambda 221885000 4437700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11266e+03 1.18599e+04 1.17125e+01 6.53903e+01 -8.94759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38512e+04 -1.49871e+04 -1.23265e+05 3.06537e+04 -9.26109e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 -2.55301e+01 1.91328e-04 DD step 221889999 load imb.: force 19.6% Step Time Lambda 221890000 4437800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26170e+03 1.16786e+04 2.10711e+01 4.84666e+01 -8.97177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40602e+04 -1.50369e+04 -1.23805e+05 3.06135e+04 -9.31915e+04 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 -4.59175e+01 2.02258e-04 DD step 221894999 load imb.: force 24.0% Step Time Lambda 221895000 4437900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96315e+03 1.18561e+04 2.48565e+01 6.82011e+01 -8.90945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42143e+04 -1.50699e+04 -1.23466e+05 3.06390e+04 -9.28275e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 1.45760e+01 1.87960e-04 DD step 221899999 load imb.: force 22.5% Step Time Lambda 221900000 4438000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95770e+03 1.20240e+04 9.19327e+00 4.32423e+01 -8.91476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39214e+04 -1.51970e+04 -1.23232e+05 3.06381e+04 -9.25938e+04 Temperature Pressure (bar) Constr. rmsd 3.00072e+02 4.53248e+01 1.94705e-04 DD step 221904999 load imb.: force 23.4% Step Time Lambda 221905000 4438100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06375e+03 1.18918e+04 1.74308e+01 4.70457e+01 -8.97268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39652e+04 -1.49585e+04 -1.23630e+05 3.01138e+04 -9.35166e+04 Temperature Pressure (bar) Constr. rmsd 2.94938e+02 -6.02567e+01 2.01033e-04 DD step 221909999 load imb.: force 22.0% Step Time Lambda 221910000 4438200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13533e+03 1.17378e+04 2.38183e+01 3.62323e+01 -8.90644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36859e+04 -1.50192e+04 -1.22836e+05 3.10427e+04 -9.17936e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 2.99131e+01 1.97805e-04 DD step 221914999 load imb.: force 21.4% Step Time Lambda 221915000 4438300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88503e+03 1.19323e+04 1.85450e+01 5.03558e+01 -8.96062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39946e+04 -1.50113e+04 -1.23726e+05 3.03444e+04 -9.33815e+04 Temperature Pressure (bar) Constr. rmsd 2.97196e+02 2.01330e+01 1.88871e-04 DD step 221919999 load imb.: force 24.9% Step Time Lambda 221920000 4438400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19367e+03 1.21093e+04 1.45685e+01 4.84523e+01 -8.88251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46035e+04 -1.52641e+04 -1.23327e+05 3.05798e+04 -9.27468e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 -2.13275e+01 1.97990e-04 DD step 221924999 load imb.: force 21.7% Step Time Lambda 221925000 4438500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91892e+03 1.21227e+04 1.54439e+01 5.18434e+01 -8.94581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41562e+04 -1.51602e+04 -1.23666e+05 3.10386e+04 -9.26270e+04 Temperature Pressure (bar) Constr. rmsd 3.03995e+02 3.97178e+01 1.95610e-04 DD step 221929999 load imb.: force 20.9% Step Time Lambda 221930000 4438600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07592e+03 1.18968e+04 2.00076e+01 6.89213e+01 -8.93198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39095e+04 -1.50589e+04 -1.23227e+05 3.05128e+04 -9.27137e+04 Temperature Pressure (bar) Constr. rmsd 2.98846e+02 2.30464e+01 2.02733e-04 DD step 221934999 load imb.: force 21.2% Step Time Lambda 221935000 4438700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22005e+03 1.16391e+04 1.45977e+01 4.99949e+01 -8.96344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36185e+04 -1.51272e+04 -1.23456e+05 3.10341e+04 -9.24222e+04 Temperature Pressure (bar) Constr. rmsd 3.03952e+02 -4.21847e+01 1.92283e-04 DD step 221939999 load imb.: force 22.8% Step Time Lambda 221940000 4438800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99133e+03 1.17694e+04 2.11281e+01 6.67410e+01 -8.90703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40849e+04 -1.50298e+04 -1.23336e+05 3.06670e+04 -9.26695e+04 Temperature Pressure (bar) Constr. rmsd 3.00356e+02 -3.72574e+01 1.95332e-04 DD step 221944999 load imb.: force 20.4% Step Time Lambda 221945000 4438900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02555e+03 1.18151e+04 1.82157e+01 7.94019e+01 -8.94696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33845e+04 -1.48719e+04 -1.22788e+05 3.08158e+04 -9.19720e+04 Temperature Pressure (bar) Constr. rmsd 3.01813e+02 -8.79035e+01 2.03228e-04 DD step 221949999 load imb.: force 23.8% Step Time Lambda 221950000 4439000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03861e+03 1.18739e+04 1.97236e+01 6.41529e+01 -8.92011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37346e+04 -1.49546e+04 -1.22894e+05 3.07388e+04 -9.21552e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 3.54682e+01 1.91296e-04 DD step 221954999 load imb.: force 23.2% Step Time Lambda 221955000 4439100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95573e+03 1.17552e+04 1.85863e+01 4.68711e+01 -8.86383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43466e+04 -1.50695e+04 -1.23278e+05 3.02795e+04 -9.29985e+04 Temperature Pressure (bar) Constr. rmsd 2.96561e+02 1.61905e+01 1.99580e-04 DD step 221959999 load imb.: force 25.4% Step Time Lambda 221960000 4439200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98953e+03 1.18663e+04 1.73345e+01 5.14152e+01 -8.96357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35786e+04 -1.51150e+04 -1.23405e+05 3.07434e+04 -9.26613e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 1.55967e+01 1.94548e-04 DD step 221964999 load imb.: force 24.4% Step Time Lambda 221965000 4439300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27612e+03 1.17250e+04 1.26137e+01 3.60607e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35153e+04 -1.50306e+04 -1.22812e+05 3.03438e+04 -9.24684e+04 Temperature Pressure (bar) Constr. rmsd 2.97191e+02 -6.09269e+01 1.92801e-04 DD step 221969999 load imb.: force 22.3% Step Time Lambda 221970000 4439400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95684e+03 1.20097e+04 1.04351e+01 5.66812e+01 -8.93084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38920e+04 -1.50693e+04 -1.23236e+05 3.10596e+04 -9.21764e+04 Temperature Pressure (bar) Constr. rmsd 3.04201e+02 -2.01322e+01 1.95485e-04 DD step 221974999 load imb.: force 19.2% Step Time Lambda 221975000 4439500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94247e+03 1.18223e+04 1.72337e+01 5.00370e+01 -8.90128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34062e+04 -1.50047e+04 -1.22592e+05 3.03832e+04 -9.22085e+04 Temperature Pressure (bar) Constr. rmsd 2.97576e+02 6.52036e+00 1.99551e-04 DD step 221979999 load imb.: force 23.5% Step Time Lambda 221980000 4439600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99757e+03 1.18205e+04 1.07569e+01 6.31784e+01 -8.96994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36693e+04 -1.48891e+04 -1.23366e+05 3.05361e+04 -9.28296e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 3.54259e+01 2.06276e-04 DD step 221984999 load imb.: force 24.5% Step Time Lambda 221985000 4439700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11260e+03 1.18552e+04 1.64004e+01 6.37517e+01 -8.93283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37179e+04 -1.50606e+04 -1.23059e+05 3.04744e+04 -9.25845e+04 Temperature Pressure (bar) Constr. rmsd 2.98470e+02 -2.38350e+01 1.86093e-04 DD step 221989999 load imb.: force 22.2% Step Time Lambda 221990000 4439800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33185e+03 1.20264e+04 1.35758e+01 4.11912e+01 -8.94022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42589e+04 -1.51401e+04 -1.23388e+05 3.08406e+04 -9.25476e+04 Temperature Pressure (bar) Constr. rmsd 3.02056e+02 6.84042e+01 1.96038e-04 DD step 221994999 load imb.: force 20.4% Step Time Lambda 221995000 4439900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03193e+03 1.17526e+04 1.38799e+01 5.82706e+01 -8.91876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38422e+04 -1.50211e+04 -1.23194e+05 3.03889e+04 -9.28053e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 -9.16177e+01 2.00480e-04 DD step 221999999 load imb.: force 22.0% Step Time Lambda 222000000 4440000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93962e+03 1.18629e+04 1.40394e+01 5.71701e+01 -8.89585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34116e+04 -1.50259e+04 -1.22522e+05 3.10132e+04 -9.15091e+04 Temperature Pressure (bar) Constr. rmsd 3.03746e+02 -1.32211e+01 1.94732e-04 DD step 222004999 load imb.: force 23.3% Step Time Lambda 222005000 4440100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26090e+03 1.18181e+04 1.43094e+01 6.40889e+01 -8.94559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41790e+04 -1.49903e+04 -1.23468e+05 3.07007e+04 -9.27672e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 -4.96223e+01 1.96710e-04 DD step 222009999 load imb.: force 24.0% Step Time Lambda 222010000 4440200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00769e+03 1.18138e+04 2.01047e+01 7.36598e+01 -8.90722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34640e+04 -1.48950e+04 -1.22516e+05 3.05101e+04 -9.20058e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 2.07837e+00 1.85680e-04 DD step 222014999 load imb.: force 22.4% Step Time Lambda 222015000 4440300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86436e+03 1.19684e+04 8.82319e+00 6.10074e+01 -8.89824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37421e+04 -1.49994e+04 -1.22821e+05 3.08083e+04 -9.20129e+04 Temperature Pressure (bar) Constr. rmsd 3.01740e+02 9.06652e+00 1.89334e-04 DD step 222019999 load imb.: force 19.5% Step Time Lambda 222020000 4440400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98797e+03 1.19321e+04 1.20910e+01 4.83155e+01 -8.93833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38295e+04 -1.50106e+04 -1.23243e+05 3.04918e+04 -9.27511e+04 Temperature Pressure (bar) Constr. rmsd 2.98640e+02 -1.30540e+02 1.92434e-04 DD step 222024999 load imb.: force 23.7% Step Time Lambda 222025000 4440500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81729e+03 1.20079e+04 1.39562e+01 4.60175e+01 -8.91557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41367e+04 -1.50487e+04 -1.23456e+05 3.06145e+04 -9.28414e+04 Temperature Pressure (bar) Constr. rmsd 2.99842e+02 5.61652e+01 2.03432e-04 DD step 222029999 load imb.: force 24.3% Step Time Lambda 222030000 4440600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03079e+03 1.19878e+04 1.02164e+01 5.41025e+01 -8.96619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39532e+04 -1.50355e+04 -1.23568e+05 3.05731e+04 -9.29946e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 -3.24555e+00 2.00879e-04 DD step 222034999 load imb.: force 22.8% Step Time Lambda 222035000 4440700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14520e+03 1.19414e+04 2.78187e+01 4.70016e+01 -8.92040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40799e+04 -1.50992e+04 -1.23222e+05 3.07400e+04 -9.24817e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 9.09747e+01 1.86932e-04 DD step 222039999 load imb.: force 24.5% Step Time Lambda 222040000 4440800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01825e+03 1.20008e+04 5.18808e+00 4.68349e+01 -8.92367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36013e+04 -1.51659e+04 -1.22933e+05 3.08238e+04 -9.21090e+04 Temperature Pressure (bar) Constr. rmsd 3.01892e+02 -7.16037e+01 1.95136e-04 DD step 222044999 load imb.: force 21.8% Step Time Lambda 222045000 4440900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15928e+03 1.19490e+04 1.92622e+01 6.47170e+01 -8.94608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39783e+04 -1.51117e+04 -1.23359e+05 3.02220e+04 -9.31366e+04 Temperature Pressure (bar) Constr. rmsd 2.95997e+02 3.27763e+01 2.00555e-04 DD step 222049999 load imb.: force 20.6% Step Time Lambda 222050000 4441000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02277e+03 1.19453e+04 1.94254e+01 5.88266e+01 -8.93428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34578e+04 -1.49377e+04 -1.22692e+05 3.03358e+04 -9.23561e+04 Temperature Pressure (bar) Constr. rmsd 2.97112e+02 -2.34357e+01 1.93501e-04 DD step 222054999 load imb.: force 24.2% Step Time Lambda 222055000 4441100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19199e+03 1.21013e+04 1.29217e+01 4.73930e+01 -8.92336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.50888e+04 -1.22708e+05 3.11254e+04 -9.15823e+04 Temperature Pressure (bar) Constr. rmsd 3.04846e+02 -5.10455e+01 1.99985e-04 DD step 222059999 load imb.: force 21.1% Step Time Lambda 222060000 4441200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97772e+03 1.19285e+04 1.66713e+01 6.29749e+01 -8.93869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39492e+04 -1.49845e+04 -1.23335e+05 3.14261e+04 -9.19087e+04 Temperature Pressure (bar) Constr. rmsd 3.07790e+02 5.29709e+01 2.12270e-04 DD step 222064999 load imb.: force 22.6% Step Time Lambda 222065000 4441300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95350e+03 1.19933e+04 1.19705e+01 5.56935e+01 -8.96769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41352e+04 -1.50876e+04 -1.23885e+05 3.07665e+04 -9.31189e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 3.69801e+01 1.92181e-04 DD step 222069999 load imb.: force 23.9% Step Time Lambda 222070000 4441400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98632e+03 1.19019e+04 1.50202e+01 5.82668e+01 -8.90104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.51243e+04 -1.23528e+05 3.05115e+04 -9.30170e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 -1.01400e+00 2.02191e-04 DD step 222074999 load imb.: force 22.5% Step Time Lambda 222075000 4441500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04082e+03 1.17129e+04 1.27588e+01 7.19112e+01 -8.86800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40950e+04 -1.51528e+04 -1.23089e+05 3.10318e+04 -9.20575e+04 Temperature Pressure (bar) Constr. rmsd 3.03929e+02 9.86101e+01 2.00889e-04 DD step 222079999 load imb.: force 21.2% Step Time Lambda 222080000 4441600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96588e+03 1.19105e+04 1.63049e+01 5.86153e+01 -8.89048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40829e+04 -1.49865e+04 -1.23023e+05 3.05588e+04 -9.24642e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 8.85226e+00 1.92486e-04 DD step 222084999 load imb.: force 22.9% Step Time Lambda 222085000 4441700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09208e+03 1.18868e+04 2.04786e+01 6.18301e+01 -8.94943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38769e+04 -1.50373e+04 -1.23347e+05 3.04205e+04 -9.29268e+04 Temperature Pressure (bar) Constr. rmsd 2.97942e+02 -2.27379e+01 1.88941e-04 DD step 222089999 load imb.: force 21.3% Step Time Lambda 222090000 4441800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12965e+03 1.19675e+04 1.78388e+01 5.05682e+01 -8.91169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46345e+04 -1.50165e+04 -1.23602e+05 3.03006e+04 -9.33018e+04 Temperature Pressure (bar) Constr. rmsd 2.96767e+02 1.07575e+02 1.88610e-04 DD step 222094999 load imb.: force 25.0% Step Time Lambda 222095000 4441900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00478e+03 1.20472e+04 2.17515e+01 5.00123e+01 -8.94736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45028e+04 -1.51796e+04 -1.24032e+05 3.01484e+04 -9.38839e+04 Temperature Pressure (bar) Constr. rmsd 2.95276e+02 -8.15839e+01 1.95308e-04 DD step 222099999 load imb.: force 23.5% Step Time Lambda 222100000 4442000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05330e+03 1.17183e+04 6.24501e+00 5.67839e+01 -8.91117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38415e+04 -1.49360e+04 -1.23055e+05 3.05373e+04 -9.25173e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 -1.81023e+01 1.96497e-04 DD step 222104999 load imb.: force 21.3% Step Time Lambda 222105000 4442100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99286e+03 1.20012e+04 1.31369e+01 5.66315e+01 -8.88540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41311e+04 -1.49683e+04 -1.22890e+05 3.06570e+04 -9.22325e+04 Temperature Pressure (bar) Constr. rmsd 3.00258e+02 6.30868e+00 1.93602e-04 DD step 222109999 load imb.: force 23.0% Step Time Lambda 222110000 4442200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84135e+03 1.20856e+04 1.73240e+01 5.95088e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42324e+04 -1.50767e+04 -1.23457e+05 3.07129e+04 -9.27438e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 -7.29205e+00 1.98900e-04 DD step 222114999 load imb.: force 22.5% Step Time Lambda 222115000 4442300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05146e+03 1.21068e+04 2.05195e+01 8.80633e+01 -8.93615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45525e+04 -1.51031e+04 -1.23750e+05 3.08530e+04 -9.28972e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 -6.21440e+01 1.98875e-04 DD step 222119999 load imb.: force 21.2% Step Time Lambda 222120000 4442400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07890e+03 1.19997e+04 1.24147e+01 7.63126e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40367e+04 -1.51157e+04 -1.23221e+05 2.99577e+04 -9.32630e+04 Temperature Pressure (bar) Constr. rmsd 2.93409e+02 2.63060e+01 1.95555e-04 DD step 222124999 load imb.: force 21.4% Step Time Lambda 222125000 4442500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02029e+03 1.17107e+04 1.27310e+01 4.94349e+01 -8.95440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38631e+04 -1.48244e+04 -1.23438e+05 3.04563e+04 -9.29819e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 7.51514e+01 1.85786e-04 DD step 222129999 load imb.: force 23.6% Step Time Lambda 222130000 4442600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83954e+03 1.19704e+04 1.40410e+01 5.36016e+01 -8.93916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39534e+04 -1.50012e+04 -1.23469e+05 3.09658e+04 -9.25029e+04 Temperature Pressure (bar) Constr. rmsd 3.03282e+02 -9.53124e+00 1.97464e-04 DD step 222134999 load imb.: force 23.0% Step Time Lambda 222135000 4442700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11845e+03 1.20301e+04 2.14078e+01 6.98186e+01 -8.86545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41620e+04 -1.51563e+04 -1.22733e+05 3.06272e+04 -9.21059e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 -1.21432e+01 1.99052e-04 DD step 222139999 load imb.: force 28.8% Step Time Lambda 222140000 4442800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82256e+03 1.19429e+04 1.42031e+01 5.58224e+01 -8.92160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39101e+04 -1.50297e+04 -1.23320e+05 3.10870e+04 -9.22333e+04 Temperature Pressure (bar) Constr. rmsd 3.04470e+02 -6.94587e+01 2.14934e-04 DD step 222144999 load imb.: force 19.2% Step Time Lambda 222145000 4442900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98541e+03 1.19709e+04 1.75545e+01 6.96837e+01 -8.94455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39680e+04 -1.50873e+04 -1.23457e+05 3.04604e+04 -9.29969e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 -1.35982e+00 1.98846e-04 DD step 222149999 load imb.: force 20.1% Step Time Lambda 222150000 4443000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00389e+03 1.20434e+04 1.43803e+01 6.63019e+01 -8.93647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37024e+04 -1.51293e+04 -1.23068e+05 3.06546e+04 -9.24139e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 -9.73708e+01 1.98362e-04 DD step 222154999 load imb.: force 20.5% Step Time Lambda 222155000 4443100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19449e+03 1.17965e+04 2.13685e+01 4.71604e+01 -8.93250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39748e+04 -1.48449e+04 -1.23085e+05 3.09664e+04 -9.21189e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 6.07540e+01 1.99146e-04 DD step 222159999 load imb.: force 21.3% Step Time Lambda 222160000 4443200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99605e+03 1.20290e+04 2.32568e+01 5.61864e+01 -8.87696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38676e+04 -1.50167e+04 -1.22549e+05 3.05995e+04 -9.19499e+04 Temperature Pressure (bar) Constr. rmsd 2.99695e+02 -6.65557e+01 2.07812e-04 DD step 222164999 load imb.: force 22.5% Step Time Lambda 222165000 4443300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20009e+03 1.18930e+04 1.39971e+01 5.06491e+01 -8.96095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36842e+04 -1.49914e+04 -1.23127e+05 3.07031e+04 -9.24243e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 -4.19021e+00 2.01983e-04 DD step 222169999 load imb.: force 24.9% Step Time Lambda 222170000 4443400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77370e+03 1.19605e+04 1.30540e+01 5.94529e+01 -8.91147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41684e+04 -1.49887e+04 -1.23465e+05 3.05908e+04 -9.28743e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 -1.16470e+02 1.88341e-04 DD step 222174999 load imb.: force 23.2% Step Time Lambda 222175000 4443500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12469e+03 1.20497e+04 1.99115e+01 5.35330e+01 -8.91451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36639e+04 -1.51043e+04 -1.22666e+05 3.02754e+04 -9.23901e+04 Temperature Pressure (bar) Constr. rmsd 2.96521e+02 -2.68242e+01 1.95761e-04 DD step 222179999 load imb.: force 24.3% Step Time Lambda 222180000 4443600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97600e+03 1.18608e+04 1.38997e+01 5.62176e+01 -8.91226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41845e+04 -1.49950e+04 -1.23395e+05 3.09232e+04 -9.24721e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 -1.74184e+01 1.82129e-04 DD step 222184999 load imb.: force 22.5% Step Time Lambda 222185000 4443700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05476e+03 1.20408e+04 1.04754e+01 6.20909e+01 -8.90939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44765e+04 -1.51167e+04 -1.23519e+05 3.04814e+04 -9.30376e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 6.02749e+00 2.00290e-04 DD step 222189999 load imb.: force 21.8% Step Time Lambda 222190000 4443800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27910e+03 1.19609e+04 1.75433e+01 7.16560e+01 -8.91220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43667e+04 -1.51056e+04 -1.23265e+05 3.04766e+04 -9.27885e+04 Temperature Pressure (bar) Constr. rmsd 2.98491e+02 -7.88715e+00 1.89942e-04 DD step 222194999 load imb.: force 20.5% Step Time Lambda 222195000 4443900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93605e+03 1.20419e+04 2.02180e+01 6.86350e+01 -8.93505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43474e+04 -1.51151e+04 -1.23746e+05 3.04883e+04 -9.32580e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 3.86367e+01 1.83502e-04 DD step 222199999 load imb.: force 23.0% Step Time Lambda 222200000 4444000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01697e+03 1.14823e+04 2.00092e+01 7.14328e+01 -8.89351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40435e+04 -1.49428e+04 -1.23331e+05 3.08898e+04 -9.24410e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 -2.64775e+01 1.99215e-04 DD step 222204999 load imb.: force 21.5% Step Time Lambda 222205000 4444100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11856e+03 1.19604e+04 1.84144e+01 6.43830e+01 -9.00103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39497e+04 -1.50394e+04 -1.23838e+05 3.05657e+04 -9.32720e+04 Temperature Pressure (bar) Constr. rmsd 2.99363e+02 2.96482e+01 2.01736e-04 DD step 222209999 load imb.: force 21.6% Step Time Lambda 222210000 4444200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04315e+03 1.18349e+04 2.29731e+01 6.56902e+01 -8.97861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41502e+04 -1.50188e+04 -1.23988e+05 3.05487e+04 -9.34398e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 2.87695e+01 1.90939e-04 DD step 222214999 load imb.: force 23.4% Step Time Lambda 222215000 4444300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00958e+03 1.21606e+04 1.41017e+01 5.06455e+01 -8.88725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39838e+04 -1.51568e+04 -1.22778e+05 3.08736e+04 -9.19045e+04 Temperature Pressure (bar) Constr. rmsd 3.02380e+02 2.71971e+01 1.93979e-04 DD step 222219999 load imb.: force 22.8% Step Time Lambda 222220000 4444400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10810e+03 1.18071e+04 2.20294e+01 6.06404e+01 -8.92052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37621e+04 -1.50894e+04 -1.23059e+05 3.07580e+04 -9.23009e+04 Temperature Pressure (bar) Constr. rmsd 3.01247e+02 4.81433e+01 1.94838e-04 DD step 222224999 load imb.: force 23.5% Step Time Lambda 222225000 4444500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01799e+03 1.18816e+04 8.30041e+00 6.13771e+01 -8.86461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35965e+04 -1.48564e+04 -1.22130e+05 3.04937e+04 -9.16361e+04 Temperature Pressure (bar) Constr. rmsd 2.98659e+02 -7.99222e+01 1.92513e-04 DD step 222229999 load imb.: force 22.9% Step Time Lambda 222230000 4444600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04964e+03 1.20065e+04 2.51171e+01 5.50424e+01 -8.91404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40991e+04 -1.52094e+04 -1.23313e+05 3.10089e+04 -9.23037e+04 Temperature Pressure (bar) Constr. rmsd 3.03705e+02 -9.56084e+00 2.00841e-04 DD step 222234999 load imb.: force 20.1% Step Time Lambda 222235000 4444700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86213e+03 1.16969e+04 1.65815e+01 6.13158e+01 -8.91573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32451e+04 -1.48337e+04 -1.22599e+05 3.08000e+04 -9.17991e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 -6.88312e+01 1.99974e-04 DD step 222239999 load imb.: force 22.0% Step Time Lambda 222240000 4444800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09821e+03 1.17095e+04 2.73040e+01 4.67772e+01 -8.92251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30986e+04 -1.49252e+04 -1.22367e+05 3.07902e+04 -9.15769e+04 Temperature Pressure (bar) Constr. rmsd 3.01563e+02 6.28258e+01 1.92194e-04 DD step 222244999 load imb.: force 22.5% Step Time Lambda 222245000 4444900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94972e+03 1.19511e+04 2.10543e+01 6.24823e+01 -8.90204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46443e+04 -1.51142e+04 -1.23795e+05 3.09177e+04 -9.28768e+04 Temperature Pressure (bar) Constr. rmsd 3.02811e+02 -3.83445e+01 2.00993e-04 DD step 222249999 load imb.: force 21.3% Step Time Lambda 222250000 4445000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97316e+03 1.20426e+04 1.34884e+01 5.17253e+01 -8.92542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44098e+04 -1.50483e+04 -1.23631e+05 3.11066e+04 -9.25248e+04 Temperature Pressure (bar) Constr. rmsd 3.04662e+02 -2.51182e+01 1.97079e-04 DD step 222254999 load imb.: force 23.9% Step Time Lambda 222255000 4445100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02091e+03 1.18826e+04 6.57085e+00 5.60765e+01 -8.93796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33440e+04 -1.49409e+04 -1.22698e+05 3.05511e+04 -9.21471e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 7.08096e+01 1.99845e-04 DD step 222259999 load imb.: force 22.0% Step Time Lambda 222260000 4445200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09253e+03 1.19195e+04 8.55131e+00 5.37378e+01 -8.93369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34951e+04 -1.50070e+04 -1.22765e+05 3.05399e+04 -9.22249e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 3.29121e+01 1.94089e-04 DD step 222264999 load imb.: force 22.8% Step Time Lambda 222265000 4445300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12244e+03 1.19457e+04 2.00336e+01 7.37069e+01 -8.99166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40072e+04 -1.51721e+04 -1.23934e+05 3.07850e+04 -9.31490e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 -1.02881e+02 1.93520e-04 DD step 222269999 load imb.: force 22.8% Step Time Lambda 222270000 4445400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91596e+03 1.16382e+04 3.14156e+01 7.29339e+01 -8.89348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33297e+04 -1.48082e+04 -1.22414e+05 3.04951e+04 -9.19191e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -7.33013e+01 1.91903e-04 DD step 222274999 load imb.: force 19.2% Step Time Lambda 222275000 4445500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92803e+03 1.18760e+04 1.19282e+01 5.06330e+01 -8.91582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35536e+04 -1.50884e+04 -1.22934e+05 3.06539e+04 -9.22797e+04 Temperature Pressure (bar) Constr. rmsd 3.00228e+02 7.15862e+01 1.84224e-04 DD step 222279999 load imb.: force 21.0% Step Time Lambda 222280000 4445600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22312e+03 1.18608e+04 1.81412e+01 4.79106e+01 -8.88597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32074e+04 -1.50714e+04 -1.21988e+05 3.04184e+04 -9.15700e+04 Temperature Pressure (bar) Constr. rmsd 2.97921e+02 -4.59929e+01 1.95363e-04 DD step 222284999 load imb.: force 20.5% Step Time Lambda 222285000 4445700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03680e+03 1.20407e+04 1.01172e+01 7.42265e+01 -8.89304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43768e+04 -1.50208e+04 -1.23166e+05 3.05831e+04 -9.25830e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 -6.21236e+01 1.96543e-04 DD step 222289999 load imb.: force 19.9% Step Time Lambda 222290000 4445800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84307e+03 1.19609e+04 1.53890e+01 6.38136e+01 -8.92111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40858e+04 -1.49178e+04 -1.23332e+05 3.06237e+04 -9.27079e+04 Temperature Pressure (bar) Constr. rmsd 2.99932e+02 5.08848e+01 1.96537e-04 DD step 222294999 load imb.: force 21.3% Step Time Lambda 222295000 4445900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17411e+03 1.18833e+04 1.48350e+01 6.03880e+01 -8.94650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35635e+04 -1.49948e+04 -1.22891e+05 3.11709e+04 -9.17197e+04 Temperature Pressure (bar) Constr. rmsd 3.05292e+02 -8.91971e+00 1.87461e-04 Writing checkpoint, step 222295485 at Wed Apr 8 19:37:38 2015 DD step 222299999 load imb.: force 24.8% Step Time Lambda 222300000 4446000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84987e+03 1.18297e+04 2.85602e+01 4.38978e+01 -8.93342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37896e+04 -1.50766e+04 -1.23448e+05 3.05469e+04 -9.29015e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 -6.03434e+01 1.93658e-04 DD step 222304999 load imb.: force 23.6% Step Time Lambda 222305000 4446100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92531e+03 1.19001e+04 2.18754e+01 5.87883e+01 -8.92620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37542e+04 -1.50138e+04 -1.23124e+05 3.02762e+04 -9.28478e+04 Temperature Pressure (bar) Constr. rmsd 2.96529e+02 -1.45057e+01 1.97426e-04 DD step 222309999 load imb.: force 21.1% Step Time Lambda 222310000 4446200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09498e+03 1.19781e+04 1.10188e+01 6.23293e+01 -8.85254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44493e+04 -1.50932e+04 -1.22921e+05 3.09136e+04 -9.20079e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 4.19187e+01 2.01863e-04 DD step 222314999 load imb.: force 22.1% Step Time Lambda 222315000 4446300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12509e+03 1.18097e+04 1.74542e+01 7.09918e+01 -8.94219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37522e+04 -1.49717e+04 -1.23123e+05 3.09059e+04 -9.22167e+04 Temperature Pressure (bar) Constr. rmsd 3.02696e+02 -5.97227e+01 1.97434e-04 DD step 222319999 load imb.: force 22.7% Step Time Lambda 222320000 4446400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17923e+03 1.19296e+04 1.64117e+01 9.51926e+01 -8.92409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41080e+04 -1.51512e+04 -1.23280e+05 3.06885e+04 -9.25913e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 1.41514e+01 2.00804e-04 DD step 222324999 load imb.: force 21.9% Step Time Lambda 222325000 4446500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01764e+03 1.20453e+04 1.49807e+01 9.24327e+01 -8.87367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41419e+04 -1.51383e+04 -1.22847e+05 3.08920e+04 -9.19546e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -9.33711e+01 1.97280e-04 DD step 222329999 load imb.: force 24.4% Step Time Lambda 222330000 4446600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96363e+03 1.18558e+04 2.60185e+01 6.94581e+01 -8.94592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37525e+04 -1.48767e+04 -1.23174e+05 3.03553e+04 -9.28182e+04 Temperature Pressure (bar) Constr. rmsd 2.97303e+02 4.68106e+00 2.01549e-04 DD step 222334999 load imb.: force 23.6% Step Time Lambda 222335000 4446700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87471e+03 1.18414e+04 2.02173e+01 7.04507e+01 -8.92248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32784e+04 -1.48769e+04 -1.22573e+05 3.08386e+04 -9.17348e+04 Temperature Pressure (bar) Constr. rmsd 3.02036e+02 -9.12507e+01 1.97021e-04 DD step 222339999 load imb.: force 20.1% Step Time Lambda 222340000 4446800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85228e+03 1.18844e+04 6.56853e+00 6.68367e+01 -8.90927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37169e+04 -1.49863e+04 -1.22986e+05 3.05951e+04 -9.23907e+04 Temperature Pressure (bar) Constr. rmsd 2.99652e+02 3.88891e+01 1.99683e-04 DD step 222344999 load imb.: force 22.7% Step Time Lambda 222345000 4446900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03525e+03 1.19850e+04 1.30172e+01 4.91391e+01 -8.92900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37964e+04 -1.51150e+04 -1.23119e+05 3.05396e+04 -9.25793e+04 Temperature Pressure (bar) Constr. rmsd 2.99109e+02 -9.94473e+01 1.91325e-04 DD step 222349999 load imb.: force 22.3% Step Time Lambda 222350000 4447000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07566e+03 1.19273e+04 1.40675e+01 6.54937e+01 -8.91962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41176e+04 -1.50450e+04 -1.23276e+05 3.10047e+04 -9.22714e+04 Temperature Pressure (bar) Constr. rmsd 3.03663e+02 -7.70844e+01 2.05580e-04 DD step 222354999 load imb.: force 19.8% Step Time Lambda 222355000 4447100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75791e+03 1.18722e+04 1.17143e+01 5.80660e+01 -8.90635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39003e+04 -1.49280e+04 -1.23192e+05 3.07506e+04 -9.24413e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -1.86920e+01 2.07148e-04 DD step 222359999 load imb.: force 21.6% Step Time Lambda 222360000 4447200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03433e+03 1.20155e+04 9.37433e+00 5.52571e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41435e+04 -1.50147e+04 -1.23532e+05 3.04911e+04 -9.30413e+04 Temperature Pressure (bar) Constr. rmsd 2.98633e+02 3.97055e+01 1.97669e-04 DD step 222364999 load imb.: force 20.8% Step Time Lambda 222365000 4447300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20664e+03 1.19219e+04 2.34483e+01 6.94577e+01 -8.88058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41932e+04 -1.51233e+04 -1.22901e+05 3.11026e+04 -9.17983e+04 Temperature Pressure (bar) Constr. rmsd 3.04622e+02 -9.68953e+00 1.93754e-04 DD step 222369999 load imb.: force 23.1% Step Time Lambda 222370000 4447400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09891e+03 1.20565e+04 8.39972e+00 4.73924e+01 -8.91612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42406e+04 -1.49983e+04 -1.23189e+05 3.09655e+04 -9.22233e+04 Temperature Pressure (bar) Constr. rmsd 3.03280e+02 -6.24556e+01 1.98884e-04 DD step 222374999 load imb.: force 22.5% Step Time Lambda 222375000 4447500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89490e+03 1.17740e+04 2.12407e+01 8.77797e+01 -8.91416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35251e+04 -1.48312e+04 -1.22720e+05 3.06344e+04 -9.20856e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 -9.61424e+01 1.86590e-04 DD step 222379999 load imb.: force 22.7% Step Time Lambda 222380000 4447600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08691e+03 1.17831e+04 2.04216e+01 6.98230e+01 -8.95128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35539e+04 -1.49549e+04 -1.23061e+05 3.07161e+04 -9.23453e+04 Temperature Pressure (bar) Constr. rmsd 3.00837e+02 5.20576e+01 1.96941e-04 DD step 222384999 load imb.: force 22.1% Step Time Lambda 222385000 4447700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98335e+03 1.17916e+04 8.31880e+00 5.49427e+01 -8.94420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39294e+04 -1.50469e+04 -1.23580e+05 3.02766e+04 -9.33035e+04 Temperature Pressure (bar) Constr. rmsd 2.96533e+02 -1.04628e+01 1.95938e-04 DD step 222389999 load imb.: force 23.2% Step Time Lambda 222390000 4447800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94519e+03 1.19480e+04 8.04103e+00 5.94276e+01 -8.95236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39564e+04 -1.50471e+04 -1.23567e+05 3.08105e+04 -9.27560e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 8.35887e+01 1.92850e-04 DD step 222394999 load imb.: force 21.4% Step Time Lambda 222395000 4447900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88033e+03 1.19948e+04 2.58839e+01 6.83582e+01 -8.90124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40349e+04 -1.50240e+04 -1.23102e+05 3.05484e+04 -9.25535e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 4.36085e+01 1.87823e-04 DD step 222399999 load imb.: force 20.2% Step Time Lambda 222400000 4448000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22124e+03 1.19390e+04 3.21972e+01 6.41470e+01 -8.90836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34813e+04 -1.49244e+04 -1.22233e+05 3.08339e+04 -9.13988e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 -2.01785e+01 1.93786e-04 DD step 222404999 load imb.: force 23.1% Step Time Lambda 222405000 4448100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04962e+03 1.17038e+04 1.80119e+01 5.70191e+01 -8.91242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33692e+04 -1.50600e+04 -1.22725e+05 3.03170e+04 -9.24079e+04 Temperature Pressure (bar) Constr. rmsd 2.96928e+02 5.62521e+00 1.89633e-04 DD step 222409999 load imb.: force 20.6% Step Time Lambda 222410000 4448200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15165e+03 1.18811e+04 1.58833e+01 5.54372e+01 -8.93352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37304e+04 -1.49648e+04 -1.22926e+05 3.11502e+04 -9.17763e+04 Temperature Pressure (bar) Constr. rmsd 3.05088e+02 -5.38544e+01 1.89658e-04 DD step 222414999 load imb.: force 21.2% Step Time Lambda 222415000 4448300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08373e+03 1.21087e+04 1.66832e+01 7.29142e+01 -8.92044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42970e+04 -1.50885e+04 -1.23308e+05 3.11225e+04 -9.21852e+04 Temperature Pressure (bar) Constr. rmsd 3.04817e+02 3.02236e+01 1.94466e-04 DD step 222419999 load imb.: force 21.6% Step Time Lambda 222420000 4448400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17059e+03 1.21190e+04 6.24609e+00 6.33573e+01 -8.92617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40210e+04 -1.51911e+04 -1.23115e+05 3.04280e+04 -9.26866e+04 Temperature Pressure (bar) Constr. rmsd 2.98015e+02 -7.04855e+01 1.95107e-04 DD step 222424999 load imb.: force 22.9% Step Time Lambda 222425000 4448500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04830e+03 1.19774e+04 1.89996e+01 4.22290e+01 -8.93843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40458e+04 -1.50953e+04 -1.23438e+05 3.09130e+04 -9.25254e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 -3.52863e+01 2.01306e-04 DD step 222429999 load imb.: force 22.4% Step Time Lambda 222430000 4448600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32105e+03 1.17865e+04 1.61804e+01 7.96068e+01 -8.92868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35280e+04 -1.49790e+04 -1.22590e+05 3.11511e+04 -9.14393e+04 Temperature Pressure (bar) Constr. rmsd 3.05098e+02 -5.20596e+01 1.99729e-04 DD step 222434999 load imb.: force 23.1% Step Time Lambda 222435000 4448700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75823e+03 1.20312e+04 1.19928e+01 5.98694e+01 -8.94207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43445e+04 -1.51138e+04 -1.24018e+05 3.09755e+04 -9.30423e+04 Temperature Pressure (bar) Constr. rmsd 3.03377e+02 4.35785e+01 2.13265e-04 DD step 222439999 load imb.: force 21.6% Step Time Lambda 222440000 4448800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11010e+03 1.21483e+04 1.88636e+01 8.91807e+01 -8.89400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45950e+04 -1.51636e+04 -1.23332e+05 3.02648e+04 -9.30673e+04 Temperature Pressure (bar) Constr. rmsd 2.96417e+02 -2.03983e+01 1.93327e-04 DD step 222444999 load imb.: force 22.4% Step Time Lambda 222445000 4448900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83372e+03 1.18393e+04 1.29413e+01 5.65671e+01 -8.88457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40818e+04 -1.49746e+04 -1.23160e+05 3.05954e+04 -9.25642e+04 Temperature Pressure (bar) Constr. rmsd 2.99655e+02 8.66624e+01 2.10918e-04 DD step 222449999 load imb.: force 18.8% Step Time Lambda 222450000 4449000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03839e+03 1.18483e+04 1.99792e+01 6.97804e+01 -8.90852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43931e+04 -1.50087e+04 -1.23510e+05 3.06521e+04 -9.28584e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 -9.26315e+01 1.94458e-04 DD step 222454999 load imb.: force 20.7% Step Time Lambda 222455000 4449100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18080e+03 1.19098e+04 1.33556e+01 5.28989e+01 -8.96750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39282e+04 -1.51000e+04 -1.23546e+05 3.10686e+04 -9.24778e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 -3.22227e+01 1.99214e-04 DD step 222459999 load imb.: force 25.0% Step Time Lambda 222460000 4449200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03304e+03 1.19243e+04 3.00972e+01 4.55467e+01 -8.96271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39744e+04 -1.51121e+04 -1.23681e+05 3.10465e+04 -9.26340e+04 Temperature Pressure (bar) Constr. rmsd 3.04073e+02 -7.90691e+01 2.02583e-04 DD step 222464999 load imb.: force 21.6% Step Time Lambda 222465000 4449300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96309e+03 1.19215e+04 6.89614e+00 5.11786e+01 -8.92342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36554e+04 -1.50246e+04 -1.22972e+05 3.06967e+04 -9.22748e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -4.91878e+01 1.92695e-04 DD step 222469999 load imb.: force 21.4% Step Time Lambda 222470000 4449400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03715e+03 1.18185e+04 2.04335e+01 6.81893e+01 -8.94466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35472e+04 -1.48513e+04 -1.22901e+05 3.05615e+04 -9.23394e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 3.95105e+01 1.80609e-04 DD step 222474999 load imb.: force 18.9% Step Time Lambda 222475000 4449500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01919e+03 1.19569e+04 8.93222e+00 5.02164e+01 -8.90204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42527e+04 -1.50716e+04 -1.23310e+05 3.09027e+04 -9.24068e+04 Temperature Pressure (bar) Constr. rmsd 3.02665e+02 -2.12231e+01 1.94653e-04 DD step 222479999 load imb.: force 20.5% Step Time Lambda 222480000 4449600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02184e+03 1.17997e+04 1.20590e+01 5.67552e+01 -8.90003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40223e+04 -1.50724e+04 -1.23205e+05 3.07924e+04 -9.24124e+04 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 -3.54583e+01 1.98218e-04 DD step 222484999 load imb.: force 24.3% Step Time Lambda 222485000 4449700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96941e+03 1.18870e+04 1.09807e+01 7.15986e+01 -8.95918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38371e+04 -1.49670e+04 -1.23457e+05 3.06762e+04 -9.27808e+04 Temperature Pressure (bar) Constr. rmsd 3.00446e+02 5.20528e-02 2.02887e-04 DD step 222489999 load imb.: force 21.9% Step Time Lambda 222490000 4449800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88390e+03 1.20006e+04 1.20459e+01 5.42183e+01 -8.90368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40941e+04 -1.50112e+04 -1.23191e+05 3.04317e+04 -9.27596e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 3.25019e+00 1.90931e-04 DD step 222494999 load imb.: force 21.5% Step Time Lambda 222495000 4449900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00940e+03 1.22533e+04 2.15147e+01 5.64724e+01 -8.99101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42481e+04 -1.52450e+04 -1.24063e+05 3.04192e+04 -9.36433e+04 Temperature Pressure (bar) Constr. rmsd 2.97929e+02 4.11678e+01 2.00621e-04 DD step 222499999 load imb.: force 22.2% Step Time Lambda 222500000 4450000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26252e+03 1.17931e+04 1.60396e+01 4.79859e+01 -8.89221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37625e+04 -1.50292e+04 -1.22594e+05 3.04443e+04 -9.21498e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 -5.79375e+00 1.93575e-04 DD step 222504999 load imb.: force 21.4% Step Time Lambda 222505000 4450100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85208e+03 1.19211e+04 1.03935e+01 6.69533e+01 -8.97026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37841e+04 -1.49869e+04 -1.23623e+05 3.05142e+04 -9.31087e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 -1.15737e+02 1.91982e-04 DD step 222509999 load imb.: force 19.8% Step Time Lambda 222510000 4450200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92495e+03 1.20206e+04 9.37925e+00 5.70415e+01 -8.98302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40142e+04 -1.50655e+04 -1.23898e+05 3.08012e+04 -9.30968e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 8.35358e+01 1.95365e-04 DD step 222514999 load imb.: force 22.3% Step Time Lambda 222515000 4450300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11865e+03 1.18340e+04 2.01189e+01 5.50944e+01 -9.01472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37903e+04 -1.50257e+04 -1.23935e+05 3.05610e+04 -9.33743e+04 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 4.08901e+01 1.99572e-04 DD step 222519999 load imb.: force 23.9% Step Time Lambda 222520000 4450400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00814e+03 1.19663e+04 1.71940e+01 4.98798e+01 -8.94689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42874e+04 -1.50898e+04 -1.23805e+05 3.05315e+04 -9.32731e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 4.07982e-01 1.98120e-04 DD step 222524999 load imb.: force 23.6% Step Time Lambda 222525000 4450500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80414e+03 1.19412e+04 2.67521e+01 6.09082e+01 -8.87001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44619e+04 -1.50417e+04 -1.23371e+05 3.07982e+04 -9.25725e+04 Temperature Pressure (bar) Constr. rmsd 3.01641e+02 2.12566e+01 1.99612e-04 DD step 222529999 load imb.: force 20.3% Step Time Lambda 222530000 4450600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17780e+03 1.17829e+04 1.37118e+01 6.67242e+01 -8.96507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35701e+04 -1.49721e+04 -1.23152e+05 3.06571e+04 -9.24946e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 4.67392e+00 1.94132e-04 DD step 222534999 load imb.: force 22.1% Step Time Lambda 222535000 4450700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12491e+03 1.19844e+04 7.81163e+00 6.96000e+01 -8.90610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36575e+04 -1.49747e+04 -1.22506e+05 3.04948e+04 -9.20116e+04 Temperature Pressure (bar) Constr. rmsd 2.98669e+02 -8.02573e+01 1.90401e-04 DD step 222539999 load imb.: force 21.0% Step Time Lambda 222540000 4450800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14096e+03 1.19804e+04 1.13673e+01 7.19511e+01 -8.90395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38372e+04 -1.49657e+04 -1.22638e+05 3.06174e+04 -9.20204e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 -2.82449e+01 1.90058e-04 DD step 222544999 load imb.: force 24.4% Step Time Lambda 222545000 4450900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96827e+03 1.19235e+04 1.37226e+01 4.86381e+01 -8.97078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41130e+04 -1.50454e+04 -1.23912e+05 3.05205e+04 -9.33915e+04 Temperature Pressure (bar) Constr. rmsd 2.98921e+02 -3.36582e+01 1.94925e-04 DD step 222549999 load imb.: force 22.3% Step Time Lambda 222550000 4451000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15700e+03 1.16894e+04 2.50196e+01 4.95397e+01 -8.92140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37031e+04 -1.49020e+04 -1.22898e+05 3.08235e+04 -9.20746e+04 Temperature Pressure (bar) Constr. rmsd 3.01889e+02 9.84849e+01 2.05428e-04 DD step 222554999 load imb.: force 24.4% Step Time Lambda 222555000 4451100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03826e+03 1.19037e+04 1.66452e+01 6.10676e+01 -8.95571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36073e+04 -1.49628e+04 -1.23107e+05 3.07570e+04 -9.23505e+04 Temperature Pressure (bar) Constr. rmsd 3.01238e+02 5.62227e+01 1.86830e-04 DD step 222559999 load imb.: force 20.1% Step Time Lambda 222560000 4451200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79174e+03 1.19156e+04 2.05623e+01 5.17738e+01 -8.90841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35511e+04 -1.50013e+04 -1.22857e+05 3.05220e+04 -9.23348e+04 Temperature Pressure (bar) Constr. rmsd 2.98936e+02 1.35489e+01 1.84513e-04 DD step 222564999 load imb.: force 21.2% Step Time Lambda 222565000 4451300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92434e+03 1.18846e+04 1.75125e+01 7.42268e+01 -8.89919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38565e+04 -1.49658e+04 -1.22914e+05 3.06360e+04 -9.22776e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -6.64212e+01 2.01386e-04 DD step 222569999 load imb.: force 27.0% Step Time Lambda 222570000 4451400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98266e+03 1.18317e+04 2.50916e+01 7.05733e+01 -8.93680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36828e+04 -1.49908e+04 -1.23132e+05 3.04205e+04 -9.27111e+04 Temperature Pressure (bar) Constr. rmsd 2.97941e+02 4.53717e+01 2.01384e-04 DD step 222574999 load imb.: force 21.8% Step Time Lambda 222575000 4451500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00005e+03 1.19516e+04 1.38772e+01 5.24305e+01 -8.88858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.50146e+04 -1.23386e+05 3.06855e+04 -9.27009e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 7.97522e+01 1.84692e-04 DD step 222579999 load imb.: force 22.3% Step Time Lambda 222580000 4451600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15989e+03 1.19495e+04 1.00938e+01 4.78276e+01 -8.90501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44213e+04 -1.50846e+04 -1.23389e+05 3.11869e+04 -9.22017e+04 Temperature Pressure (bar) Constr. rmsd 3.05448e+02 8.11775e+01 2.03616e-04 DD step 222584999 load imb.: force 23.1% Step Time Lambda 222585000 4451700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03579e+03 1.18575e+04 1.05876e+01 6.98081e+01 -8.89329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43699e+04 -1.50121e+04 -1.23341e+05 3.01988e+04 -9.31424e+04 Temperature Pressure (bar) Constr. rmsd 2.95770e+02 3.70761e+00 1.92164e-04 DD step 222589999 load imb.: force 22.7% Step Time Lambda 222590000 4451800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95101e+03 1.19640e+04 1.50887e+01 4.31046e+01 -8.94078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40331e+04 -1.50319e+04 -1.23500e+05 3.08521e+04 -9.26474e+04 Temperature Pressure (bar) Constr. rmsd 3.02169e+02 -1.67586e+01 1.89933e-04 DD step 222594999 load imb.: force 21.7% Step Time Lambda 222595000 4451900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17468e+03 1.20485e+04 2.17822e+01 4.28132e+01 -8.95351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45222e+04 -1.52220e+04 -1.23991e+05 3.07539e+04 -9.32376e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 3.00514e+01 1.94373e-04 DD step 222599999 load imb.: force 24.4% Step Time Lambda 222600000 4452000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83811e+03 1.18821e+04 2.20311e+01 4.56367e+01 -8.95865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40194e+04 -1.49251e+04 -1.23743e+05 3.05087e+04 -9.32345e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 1.83801e+01 1.90769e-04 DD step 222604999 load imb.: force 22.3% Step Time Lambda 222605000 4452100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02118e+03 1.21470e+04 1.52898e+01 5.99426e+01 -8.99294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39521e+04 -1.50495e+04 -1.23688e+05 3.06855e+04 -9.30021e+04 Temperature Pressure (bar) Constr. rmsd 3.00538e+02 2.63951e+01 2.01986e-04 DD step 222609999 load imb.: force 24.2% Step Time Lambda 222610000 4452200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88330e+03 1.18802e+04 1.90074e+01 7.38328e+01 -8.95640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39062e+04 -1.50450e+04 -1.23659e+05 3.06535e+04 -9.30054e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -5.08236e+01 1.98261e-04 DD step 222614999 load imb.: force 22.0% Step Time Lambda 222615000 4452300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86354e+03 1.19531e+04 1.51587e+01 5.73855e+01 -8.94425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39210e+04 -1.50479e+04 -1.23522e+05 3.07282e+04 -9.27942e+04 Temperature Pressure (bar) Constr. rmsd 3.00955e+02 3.85731e+01 2.08301e-04 DD step 222619999 load imb.: force 20.5% Step Time Lambda 222620000 4452400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98809e+03 1.17578e+04 1.17520e+01 7.30653e+01 -8.97019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31507e+04 -1.49597e+04 -1.22982e+05 3.10457e+04 -9.19359e+04 Temperature Pressure (bar) Constr. rmsd 3.04065e+02 -1.44188e+02 1.95775e-04 DD step 222624999 load imb.: force 27.0% Step Time Lambda 222625000 4452500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03123e+03 1.17456e+04 9.47401e+00 5.22129e+01 -8.92309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38114e+04 -1.49576e+04 -1.23161e+05 3.06931e+04 -9.24682e+04 Temperature Pressure (bar) Constr. rmsd 3.00612e+02 7.00620e+01 2.01457e-04 DD step 222629999 load imb.: force 19.6% Step Time Lambda 222630000 4452600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00340e+03 1.19302e+04 1.81829e+01 6.72537e+01 -8.89723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37163e+04 -1.50604e+04 -1.22730e+05 3.05801e+04 -9.21498e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 -1.87038e+01 1.91277e-04 DD step 222634999 load imb.: force 22.0% Step Time Lambda 222635000 4452700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04298e+03 1.20500e+04 1.11730e+01 5.90459e+01 -8.88485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41820e+04 -1.50320e+04 -1.22899e+05 3.02638e+04 -9.26356e+04 Temperature Pressure (bar) Constr. rmsd 2.96407e+02 1.40679e+01 1.81781e-04 DD step 222639999 load imb.: force 20.6% Step Time Lambda 222640000 4452800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11451e+03 1.18496e+04 1.58996e+01 7.06992e+01 -8.94575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38040e+04 -1.49112e+04 -1.23122e+05 3.03384e+04 -9.27836e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 1.00299e+02 1.95030e-04 DD step 222644999 load imb.: force 24.3% Step Time Lambda 222645000 4452900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04499e+03 1.19201e+04 2.26456e+01 4.48659e+01 -8.96152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36645e+04 -1.50156e+04 -1.23263e+05 3.08359e+04 -9.24269e+04 Temperature Pressure (bar) Constr. rmsd 3.02011e+02 5.81127e+01 2.00766e-04 DD step 222649999 load imb.: force 22.4% Step Time Lambda 222650000 4453000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99853e+03 1.19762e+04 1.93197e+01 8.03155e+01 -8.85219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39968e+04 -1.49732e+04 -1.22418e+05 3.08422e+04 -9.15753e+04 Temperature Pressure (bar) Constr. rmsd 3.02072e+02 4.29027e+01 2.17565e-04 DD step 222654999 load imb.: force 24.0% Step Time Lambda 222655000 4453100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09521e+03 1.19507e+04 1.94905e+01 6.99939e+01 -8.91859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40556e+04 -1.50305e+04 -1.23137e+05 3.04131e+04 -9.27234e+04 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 -2.60004e+01 1.83245e-04 DD step 222659999 load imb.: force 23.6% Step Time Lambda 222660000 4453200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05115e+03 1.19830e+04 1.78241e+01 5.51777e+01 -8.93860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38347e+04 -1.49617e+04 -1.23075e+05 3.03138e+04 -9.27614e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 -5.95347e+00 2.05668e-04 DD step 222664999 load imb.: force 24.3% Step Time Lambda 222665000 4453300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85164e+03 1.19308e+04 1.45978e+01 5.58770e+01 -8.94646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34048e+04 -1.49563e+04 -1.22973e+05 3.05828e+04 -9.23900e+04 Temperature Pressure (bar) Constr. rmsd 2.99532e+02 6.50815e+00 1.90300e-04 DD step 222669999 load imb.: force 26.9% Step Time Lambda 222670000 4453400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11249e+03 1.19076e+04 2.51094e+01 8.31711e+01 -8.94614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35044e+04 -1.48921e+04 -1.22730e+05 3.04838e+04 -9.22458e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 8.77878e+00 1.85520e-04 DD step 222674999 load imb.: force 19.8% Step Time Lambda 222675000 4453500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.18364e+04 1.73583e+01 8.53639e+01 -8.99965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40612e+04 -1.50925e+04 -1.24215e+05 3.03910e+04 -9.38237e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 2.53634e+01 1.95532e-04 DD step 222679999 load imb.: force 22.6% Step Time Lambda 222680000 4453600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01586e+03 1.19662e+04 1.79867e+01 9.25646e+01 -8.93801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38586e+04 -1.49913e+04 -1.23137e+05 3.08538e+04 -9.22836e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 -1.17897e+02 1.94927e-04 DD step 222684999 load imb.: force 22.8% Step Time Lambda 222685000 4453700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02336e+03 1.18228e+04 8.43258e+00 7.80003e+01 -8.96439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37350e+04 -1.50631e+04 -1.23509e+05 3.10569e+04 -9.24525e+04 Temperature Pressure (bar) Constr. rmsd 3.04175e+02 2.32470e+01 1.88501e-04 DD step 222689999 load imb.: force 24.7% Step Time Lambda 222690000 4453800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06476e+03 1.16574e+04 1.77580e+01 6.29858e+01 -8.99128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33535e+04 -1.48509e+04 -1.23314e+05 3.06536e+04 -9.26606e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 6.78396e+01 1.95106e-04 DD step 222694999 load imb.: force 20.5% Step Time Lambda 222695000 4453900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28736e+03 1.19656e+04 2.16024e+01 4.80572e+01 -8.93401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46217e+04 -1.51910e+04 -1.23830e+05 3.06345e+04 -9.31957e+04 Temperature Pressure (bar) Constr. rmsd 3.00037e+02 7.94654e+01 1.92790e-04 DD step 222699999 load imb.: force 22.1% Step Time Lambda 222700000 4454000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15677e+03 1.18515e+04 1.48216e+01 7.16186e+01 -8.91274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45534e+04 -1.50809e+04 -1.23667e+05 3.13125e+04 -9.23544e+04 Temperature Pressure (bar) Constr. rmsd 3.06678e+02 4.90829e+01 2.01488e-04 DD step 222704999 load imb.: force 23.9% Step Time Lambda 222705000 4454100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18078e+03 1.18302e+04 1.93213e+01 5.14964e+01 -8.94339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41868e+04 -1.51444e+04 -1.23683e+05 2.99352e+04 -9.37482e+04 Temperature Pressure (bar) Constr. rmsd 2.93188e+02 -2.40512e+01 1.82360e-04 DD step 222709999 load imb.: force 23.1% Step Time Lambda 222710000 4454200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07509e+03 1.19016e+04 1.74864e+01 7.71370e+01 -8.93649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42491e+04 -1.50781e+04 -1.23621e+05 3.08996e+04 -9.27213e+04 Temperature Pressure (bar) Constr. rmsd 3.02634e+02 2.95400e+01 2.01281e-04 DD step 222714999 load imb.: force 21.3% Step Time Lambda 222715000 4454300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17967e+03 1.17382e+04 1.33661e+01 4.72689e+01 -8.97796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39952e+04 -1.51047e+04 -1.23901e+05 3.08082e+04 -9.30927e+04 Temperature Pressure (bar) Constr. rmsd 3.01739e+02 4.43222e+01 1.98945e-04 DD step 222719999 load imb.: force 21.4% Step Time Lambda 222720000 4454400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07843e+03 1.17259e+04 1.71308e+01 6.14519e+01 -8.92842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38263e+04 -1.48840e+04 -1.23112e+05 3.04873e+04 -9.26244e+04 Temperature Pressure (bar) Constr. rmsd 2.98596e+02 3.10974e+01 1.81787e-04 DD step 222724999 load imb.: force 20.4% Step Time Lambda 222725000 4454500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03308e+03 1.17201e+04 2.88906e+01 5.36415e+01 -8.96238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37839e+04 -1.50817e+04 -1.23654e+05 3.06913e+04 -9.29624e+04 Temperature Pressure (bar) Constr. rmsd 3.00594e+02 -2.73164e+01 1.94633e-04 DD step 222729999 load imb.: force 22.5% Step Time Lambda 222730000 4454600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03971e+03 1.19568e+04 2.79812e+01 5.34117e+01 -8.95298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40697e+04 -1.51631e+04 -1.23685e+05 3.05394e+04 -9.31453e+04 Temperature Pressure (bar) Constr. rmsd 2.99106e+02 -2.71152e+01 1.98181e-04 DD step 222734999 load imb.: force 25.4% Step Time Lambda 222735000 4454700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26854e+03 1.19800e+04 1.48843e+01 5.86821e+01 -8.89670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39902e+04 -1.50677e+04 -1.22703e+05 3.08229e+04 -9.18799e+04 Temperature Pressure (bar) Constr. rmsd 3.01883e+02 -5.09411e+01 2.00319e-04 DD step 222739999 load imb.: force 19.9% Step Time Lambda 222740000 4454800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96854e+03 1.19176e+04 1.96166e+01 5.26692e+01 -8.95966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41010e+04 -1.50949e+04 -1.23834e+05 3.07246e+04 -9.31095e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 -3.98754e+01 1.88328e-04 DD step 222744999 load imb.: force 24.3% Step Time Lambda 222745000 4454900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97651e+03 1.17596e+04 2.64442e+01 4.97741e+01 -8.83532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41131e+04 -1.49166e+04 -1.22571e+05 3.07939e+04 -9.17768e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 1.76732e+02 1.88800e-04 DD step 222749999 load imb.: force 18.8% Step Time Lambda 222750000 4455000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17370e+03 1.20394e+04 2.67579e+01 7.39864e+01 -8.95193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46212e+04 -1.51839e+04 -1.24011e+05 3.07870e+04 -9.32235e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 -2.96417e+01 1.84215e-04 Writing checkpoint, step 222753240 at Wed Apr 8 19:52:38 2015 DD step 222754999 load imb.: force 21.7% Step Time Lambda 222755000 4455100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12832e+03 1.19074e+04 1.87699e+01 3.97636e+01 -8.95953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41262e+04 -1.52325e+04 -1.23860e+05 3.02480e+04 -9.36118e+04 Temperature Pressure (bar) Constr. rmsd 2.96252e+02 -1.64423e+00 1.91417e-04 DD step 222759999 load imb.: force 20.0% Step Time Lambda 222760000 4455200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06590e+03 1.19843e+04 1.35094e+01 4.78074e+01 -8.91533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44343e+04 -1.50082e+04 -1.23484e+05 3.02435e+04 -9.32407e+04 Temperature Pressure (bar) Constr. rmsd 2.96208e+02 -1.72836e+01 1.97734e-04 DD step 222764999 load imb.: force 23.5% Step Time Lambda 222765000 4455300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98643e+03 1.17930e+04 2.00047e+01 4.79103e+01 -8.97769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37192e+04 -1.48445e+04 -1.23493e+05 3.07664e+04 -9.27268e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 -7.24025e+00 2.00830e-04 DD step 222769999 load imb.: force 22.1% Step Time Lambda 222770000 4455400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37643e+03 1.17781e+04 2.14381e+01 5.20143e+01 -8.92206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39535e+04 -1.51124e+04 -1.23059e+05 3.03219e+04 -9.27367e+04 Temperature Pressure (bar) Constr. rmsd 2.96976e+02 4.59116e+01 1.91649e-04 DD step 222774999 load imb.: force 20.3% Step Time Lambda 222775000 4455500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04381e+03 1.19453e+04 1.57012e+01 6.59137e+01 -8.89267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40065e+04 -1.50413e+04 -1.22904e+05 3.07301e+04 -9.21736e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 -1.51074e+01 1.98018e-04 DD step 222779999 load imb.: force 27.3% Step Time Lambda 222780000 4455600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09826e+03 1.19330e+04 2.26054e+01 4.76823e+01 -8.92325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38285e+04 -1.51441e+04 -1.23104e+05 3.07551e+04 -9.23484e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 -1.00548e+02 1.95055e-04 DD step 222784999 load imb.: force 22.7% Step Time Lambda 222785000 4455700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09224e+03 1.16528e+04 3.05452e+01 6.01975e+01 -8.96631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34412e+04 -1.47559e+04 -1.23024e+05 3.03383e+04 -9.26861e+04 Temperature Pressure (bar) Constr. rmsd 2.97137e+02 -5.09651e+01 1.89050e-04 DD step 222789999 load imb.: force 25.6% Step Time Lambda 222790000 4455800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17501e+03 1.20071e+04 1.30933e+01 5.59484e+01 -8.91571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38677e+04 -1.51344e+04 -1.22908e+05 3.10719e+04 -9.18361e+04 Temperature Pressure (bar) Constr. rmsd 3.04322e+02 7.66223e+01 1.99009e-04 DD step 222794999 load imb.: force 27.3% Step Time Lambda 222795000 4455900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90723e+03 1.17078e+04 2.16081e+01 6.17122e+01 -8.88947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37349e+04 -1.49290e+04 -1.22860e+05 3.09645e+04 -9.18957e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 3.57538e+01 2.02080e-04 DD step 222799999 load imb.: force 19.9% Step Time Lambda 222800000 4456000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02306e+03 1.20373e+04 2.01992e+01 4.90919e+01 -8.91199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35928e+04 -1.50359e+04 -1.22619e+05 3.05737e+04 -9.20453e+04 Temperature Pressure (bar) Constr. rmsd 2.99442e+02 -1.26674e+01 1.89551e-04 DD step 222804999 load imb.: force 21.5% Step Time Lambda 222805000 4456100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03319e+03 1.19364e+04 2.85810e+01 5.70625e+01 -8.91750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36457e+04 -1.48708e+04 -1.22636e+05 3.03519e+04 -9.22844e+04 Temperature Pressure (bar) Constr. rmsd 2.97270e+02 -2.70996e+01 1.95220e-04 DD step 222809999 load imb.: force 21.1% Step Time Lambda 222810000 4456200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97476e+03 1.18277e+04 2.73697e+01 3.99184e+01 -8.90875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43549e+04 -1.50224e+04 -1.23595e+05 3.04700e+04 -9.31250e+04 Temperature Pressure (bar) Constr. rmsd 2.98427e+02 4.51866e+01 1.94675e-04 DD step 222814999 load imb.: force 21.9% Step Time Lambda 222815000 4456300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09628e+03 1.19318e+04 1.53316e+01 5.25212e+01 -8.97054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39521e+04 -1.50852e+04 -1.23647e+05 3.06065e+04 -9.30402e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 7.71515e+01 1.92100e-04 DD step 222819999 load imb.: force 28.4% Step Time Lambda 222820000 4456400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00205e+03 1.22263e+04 1.95842e+01 6.17933e+01 -8.94619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42236e+04 -1.52179e+04 -1.23594e+05 3.05257e+04 -9.30681e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 -3.03875e+01 1.89420e-04 DD step 222824999 load imb.: force 23.2% Step Time Lambda 222825000 4456500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03550e+03 1.16440e+04 2.61847e+01 9.76137e+01 -8.90239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35444e+04 -1.48913e+04 -1.22656e+05 3.07709e+04 -9.18854e+04 Temperature Pressure (bar) Constr. rmsd 3.01374e+02 -3.59158e+01 1.92012e-04 DD step 222829999 load imb.: force 21.4% Step Time Lambda 222830000 4456600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08187e+03 1.20183e+04 1.73266e+01 5.52258e+01 -8.83089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44294e+04 -1.51938e+04 -1.22759e+05 3.06411e+04 -9.21184e+04 Temperature Pressure (bar) Constr. rmsd 3.00102e+02 -4.83967e+01 2.00319e-04 DD step 222834999 load imb.: force 21.2% Step Time Lambda 222835000 4456700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10857e+03 1.18321e+04 1.18833e+01 5.84978e+01 -8.91685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36475e+04 -1.49440e+04 -1.22749e+05 3.09646e+04 -9.17843e+04 Temperature Pressure (bar) Constr. rmsd 3.03271e+02 -8.03015e+01 1.96747e-04 DD step 222839999 load imb.: force 22.2% Step Time Lambda 222840000 4456800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72864e+03 1.21888e+04 1.60162e+01 7.48059e+01 -8.91140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41617e+04 -1.50790e+04 -1.23346e+05 3.09667e+04 -9.23798e+04 Temperature Pressure (bar) Constr. rmsd 3.03291e+02 -9.19691e+01 2.01475e-04 DD step 222844999 load imb.: force 23.2% Step Time Lambda 222845000 4456900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98828e+03 1.17591e+04 2.39752e+01 5.56833e+01 -8.90259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34322e+04 -1.49334e+04 -1.22564e+05 3.05373e+04 -9.20271e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 -2.17442e+01 1.93528e-04 DD step 222849999 load imb.: force 21.6% Step Time Lambda 222850000 4457000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19574e+03 1.17782e+04 1.39498e+01 5.28313e+01 -8.93093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36146e+04 -1.48686e+04 -1.22752e+05 3.12945e+04 -9.14571e+04 Temperature Pressure (bar) Constr. rmsd 3.06502e+02 -4.71043e+01 1.93300e-04 DD step 222854999 load imb.: force 23.9% Step Time Lambda 222855000 4457100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00573e+03 1.17380e+04 1.58293e+01 6.03454e+01 -8.93751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37531e+04 -1.50451e+04 -1.23353e+05 3.06672e+04 -9.26861e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 -3.83416e+01 1.88742e-04 DD step 222859999 load imb.: force 22.1% Step Time Lambda 222860000 4457200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94620e+03 1.20418e+04 1.61666e+01 5.69806e+01 -8.91987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43583e+04 -1.51658e+04 -1.23662e+05 3.03844e+04 -9.32772e+04 Temperature Pressure (bar) Constr. rmsd 2.97588e+02 -6.57358e+01 1.94600e-04 DD step 222864999 load imb.: force 22.4% Step Time Lambda 222865000 4457300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07175e+03 1.15377e+04 3.65704e+01 5.78589e+01 -8.92372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32672e+04 -1.49296e+04 -1.22730e+05 3.09723e+04 -9.17577e+04 Temperature Pressure (bar) Constr. rmsd 3.03346e+02 1.11276e+01 2.02835e-04 DD step 222869999 load imb.: force 23.9% Step Time Lambda 222870000 4457400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92736e+03 1.20077e+04 2.27912e+01 5.33336e+01 -8.89747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38876e+04 -1.50769e+04 -1.22928e+05 3.00194e+04 -9.29085e+04 Temperature Pressure (bar) Constr. rmsd 2.94013e+02 -8.77808e+01 1.89976e-04 DD step 222874999 load imb.: force 20.8% Step Time Lambda 222875000 4457500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29266e+03 1.17840e+04 1.43596e+01 5.43101e+01 -8.91703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36840e+04 -1.51400e+04 -1.22849e+05 3.03195e+04 -9.25295e+04 Temperature Pressure (bar) Constr. rmsd 2.96952e+02 8.64312e-01 1.92573e-04 DD step 222879999 load imb.: force 21.4% Step Time Lambda 222880000 4457600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02728e+03 1.18014e+04 1.72636e+01 8.10549e+01 -8.94583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38189e+04 -1.49337e+04 -1.23284e+05 3.04835e+04 -9.28003e+04 Temperature Pressure (bar) Constr. rmsd 2.98559e+02 3.57835e+01 2.06494e-04 DD step 222884999 load imb.: force 21.3% Step Time Lambda 222885000 4457700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97541e+03 1.18015e+04 2.08631e+01 5.76997e+01 -8.96599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33083e+04 -1.49384e+04 -1.23051e+05 3.09480e+04 -9.21031e+04 Temperature Pressure (bar) Constr. rmsd 3.03108e+02 -1.17596e+00 1.94498e-04 DD step 222889999 load imb.: force 21.1% Step Time Lambda 222890000 4457800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96511e+03 1.19815e+04 9.16715e+00 4.93796e+01 -8.94541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37007e+04 -1.50929e+04 -1.23242e+05 3.10842e+04 -9.21582e+04 Temperature Pressure (bar) Constr. rmsd 3.04442e+02 -1.25000e+00 2.00840e-04 DD step 222894999 load imb.: force 22.3% Step Time Lambda 222895000 4457900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25065e+03 1.16484e+04 6.24500e+00 6.14742e+01 -8.92025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37300e+04 -1.49640e+04 -1.22930e+05 3.05158e+04 -9.24139e+04 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 3.69742e+01 1.88563e-04 DD step 222899999 load imb.: force 21.7% Step Time Lambda 222900000 4458000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22591e+03 1.17707e+04 1.66446e+01 5.81163e+01 -8.96579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37900e+04 -1.50745e+04 -1.23451e+05 3.01629e+04 -9.32881e+04 Temperature Pressure (bar) Constr. rmsd 2.95418e+02 -3.03410e+01 1.85699e-04 DD step 222904999 load imb.: force 20.2% Step Time Lambda 222905000 4458100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91904e+03 1.16892e+04 4.43068e+01 5.92548e+01 -8.95881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31475e+04 -1.49097e+04 -1.22933e+05 3.06437e+04 -9.22898e+04 Temperature Pressure (bar) Constr. rmsd 3.00128e+02 -6.75675e+00 1.96189e-04 DD step 222909999 load imb.: force 20.6% Step Time Lambda 222910000 4458200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12823e+03 1.19577e+04 1.38093e+01 6.14296e+01 -8.94040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37225e+04 -1.50020e+04 -1.22967e+05 3.04846e+04 -9.24828e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 -3.18838e+01 1.97563e-04 DD step 222914999 load imb.: force 21.6% Step Time Lambda 222915000 4458300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07864e+03 1.17799e+04 1.12714e+01 7.05200e+01 -8.93223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32868e+04 -1.49310e+04 -1.22600e+05 3.05296e+04 -9.20701e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 -7.25435e+01 1.92683e-04 DD step 222919999 load imb.: force 25.2% Step Time Lambda 222920000 4458400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17002e+03 1.19063e+04 1.98190e+01 6.81222e+01 -8.94986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40875e+04 -1.51258e+04 -1.23548e+05 3.08974e+04 -9.26503e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 -1.80887e+01 1.98809e-04 DD step 222924999 load imb.: force 20.8% Step Time Lambda 222925000 4458500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02592e+03 1.19850e+04 1.88720e+01 4.86834e+01 -8.90809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41589e+04 -1.50169e+04 -1.23178e+05 3.05395e+04 -9.26387e+04 Temperature Pressure (bar) Constr. rmsd 2.99107e+02 -6.93536e+01 2.06222e-04 DD step 222929999 load imb.: force 20.6% Step Time Lambda 222930000 4458600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13582e+03 1.19717e+04 1.20587e+01 5.30636e+01 -8.90473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38785e+04 -1.51610e+04 -1.22914e+05 3.11053e+04 -9.18090e+04 Temperature Pressure (bar) Constr. rmsd 3.04648e+02 -2.05807e+01 2.07271e-04 DD step 222934999 load imb.: force 24.5% Step Time Lambda 222935000 4458700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19917e+03 1.19170e+04 1.90764e+01 7.28003e+01 -8.94946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41737e+04 -1.50966e+04 -1.23557e+05 3.05521e+04 -9.30047e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 -1.58865e+01 2.00821e-04 DD step 222939999 load imb.: force 22.4% Step Time Lambda 222940000 4458800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87871e+03 1.20134e+04 1.79202e+01 5.90523e+01 -8.89559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40438e+04 -1.49852e+04 -1.23016e+05 3.06686e+04 -9.23472e+04 Temperature Pressure (bar) Constr. rmsd 3.00371e+02 4.62892e+01 2.00254e-04 DD step 222944999 load imb.: force 21.6% Step Time Lambda 222945000 4458900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15298e+03 1.19525e+04 9.13555e+00 7.72668e+01 -8.97526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34898e+04 -1.51242e+04 -1.23175e+05 3.06873e+04 -9.24874e+04 Temperature Pressure (bar) Constr. rmsd 3.00555e+02 7.47386e+00 2.00119e-04 DD step 222949999 load imb.: force 23.7% Step Time Lambda 222950000 4459000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95877e+03 1.19220e+04 7.38299e+00 5.50217e+01 -8.95018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37949e+04 -1.50123e+04 -1.23366e+05 3.09646e+04 -9.24011e+04 Temperature Pressure (bar) Constr. rmsd 3.03271e+02 -7.97933e+01 2.20471e-04 DD step 222954999 load imb.: force 23.5% Step Time Lambda 222955000 4459100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03865e+03 1.18876e+04 1.02459e+01 5.49029e+01 -8.93661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34271e+04 -1.49058e+04 -1.22708e+05 3.07710e+04 -9.19365e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 -4.48555e+01 1.95944e-04 DD step 222959999 load imb.: force 21.4% Step Time Lambda 222960000 4459200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00992e+03 1.21356e+04 2.75571e+01 6.30442e+01 -8.96486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41414e+04 -1.49435e+04 -1.23497e+05 3.07837e+04 -9.27138e+04 Temperature Pressure (bar) Constr. rmsd 3.01498e+02 -1.45491e+01 2.00854e-04 DD step 222964999 load imb.: force 21.0% Step Time Lambda 222965000 4459300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11567e+03 1.18972e+04 2.09489e+01 4.15975e+01 -8.92397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.50754e+04 -1.23154e+05 3.00392e+04 -9.31149e+04 Temperature Pressure (bar) Constr. rmsd 2.94207e+02 -2.79417e+01 1.98876e-04 DD step 222969999 load imb.: force 26.0% Step Time Lambda 222970000 4459400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93180e+03 1.19136e+04 1.75488e+01 6.26649e+01 -8.91867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39307e+04 -1.49619e+04 -1.23154e+05 3.00588e+04 -9.30949e+04 Temperature Pressure (bar) Constr. rmsd 2.94399e+02 1.53030e+01 1.95154e-04 DD step 222974999 load imb.: force 22.7% Step Time Lambda 222975000 4459500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97494e+03 1.16774e+04 1.68844e+01 5.88580e+01 -8.89208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39850e+04 -1.50164e+04 -1.23194e+05 3.07417e+04 -9.24524e+04 Temperature Pressure (bar) Constr. rmsd 3.01088e+02 6.36131e+01 1.96659e-04 DD step 222979999 load imb.: force 22.0% Step Time Lambda 222980000 4459600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12593e+03 1.16001e+04 1.39386e+01 7.87664e+01 -8.93374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32112e+04 -1.49607e+04 -1.22691e+05 3.05558e+04 -9.21348e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 7.85680e+01 1.94328e-04 DD step 222984999 load imb.: force 22.1% Step Time Lambda 222985000 4459700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26707e+03 1.20023e+04 2.08689e+01 6.54529e+01 -8.90033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45620e+04 -1.51647e+04 -1.23374e+05 3.04689e+04 -9.29054e+04 Temperature Pressure (bar) Constr. rmsd 2.98415e+02 7.04211e+01 1.91514e-04 DD step 222989999 load imb.: force 18.7% Step Time Lambda 222990000 4459800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25201e+03 1.20531e+04 2.03725e+01 5.83109e+01 -8.97482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36500e+04 -1.51988e+04 -1.23213e+05 3.06304e+04 -9.25828e+04 Temperature Pressure (bar) Constr. rmsd 2.99997e+02 -9.13093e+01 2.01465e-04 DD step 222994999 load imb.: force 20.1% Step Time Lambda 222995000 4459900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91813e+03 1.16724e+04 1.58196e+01 6.37406e+01 -8.94739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34289e+04 -1.49133e+04 -1.23146e+05 3.06857e+04 -9.24603e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 -3.38564e+01 1.91687e-04 DD step 222999999 load imb.: force 24.7% Step Time Lambda 223000000 4460000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03986e+03 1.17087e+04 1.73130e+01 6.67526e+01 -8.98374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38553e+04 -1.50207e+04 -1.23881e+05 3.03813e+04 -9.34994e+04 Temperature Pressure (bar) Constr. rmsd 2.97558e+02 -8.09938e+00 1.91395e-04 DD step 223004999 load imb.: force 24.1% Step Time Lambda 223005000 4460100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98840e+03 1.17908e+04 1.96806e+01 4.35335e+01 -8.97515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40443e+04 -1.49406e+04 -1.23894e+05 3.06272e+04 -9.32667e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 -5.01458e+01 1.93851e-04 DD step 223009999 load imb.: force 22.5% Step Time Lambda 223010000 4460200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40022e+03 1.19999e+04 1.86923e+01 7.20742e+01 -8.97171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36956e+04 -1.51868e+04 -1.23109e+05 3.11422e+04 -9.19664e+04 Temperature Pressure (bar) Constr. rmsd 3.05010e+02 3.49705e+00 1.95975e-04 DD step 223014999 load imb.: force 22.6% Step Time Lambda 223015000 4460300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11065e+03 1.18468e+04 9.06260e+00 5.83983e+01 -8.91516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36396e+04 -1.50259e+04 -1.22792e+05 3.06032e+04 -9.21890e+04 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 2.18997e+01 1.99826e-04 DD step 223019999 load imb.: force 21.8% Step Time Lambda 223020000 4460400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15654e+03 1.17465e+04 1.87402e+01 5.74383e+01 -8.95948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40036e+04 -1.49978e+04 -1.23617e+05 3.07316e+04 -9.28854e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 1.57739e+02 1.92567e-04 DD step 223024999 load imb.: force 23.5% Step Time Lambda 223025000 4460500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92303e+03 1.16326e+04 1.81512e+01 5.51072e+01 -8.98279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35340e+04 -1.48907e+04 -1.23624e+05 3.05297e+04 -9.30939e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 7.29594e+01 2.01362e-04 DD step 223029999 load imb.: force 23.7% Step Time Lambda 223030000 4460600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90473e+03 1.18968e+04 2.34333e+01 3.62112e+01 -8.96329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38949e+04 -1.49801e+04 -1.23647e+05 3.05153e+04 -9.31314e+04 Temperature Pressure (bar) Constr. rmsd 2.98871e+02 -5.20737e+00 1.89935e-04 DD step 223034999 load imb.: force 19.1% Step Time Lambda 223035000 4460700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31053e+03 1.18331e+04 2.35290e+01 7.28028e+01 -8.98587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40793e+04 -1.50812e+04 -1.23779e+05 3.06827e+04 -9.30965e+04 Temperature Pressure (bar) Constr. rmsd 3.00510e+02 7.12534e+01 2.08085e-04 DD step 223039999 load imb.: force 21.0% Step Time Lambda 223040000 4460800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95453e+03 1.20696e+04 3.36147e+01 5.57827e+01 -8.94107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42817e+04 -1.49995e+04 -1.23578e+05 3.03102e+04 -9.32682e+04 Temperature Pressure (bar) Constr. rmsd 2.96861e+02 -5.04182e+01 1.88401e-04 DD step 223044999 load imb.: force 20.9% Step Time Lambda 223045000 4460900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09281e+03 1.21761e+04 1.88563e+01 5.45089e+01 -8.96191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40983e+04 -1.51327e+04 -1.23508e+05 3.07458e+04 -9.27621e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -2.96894e+01 2.05344e-04 DD step 223049999 load imb.: force 22.0% Step Time Lambda 223050000 4461000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94090e+03 1.17979e+04 1.66516e+01 6.09783e+01 -9.01475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39631e+04 -1.50389e+04 -1.24333e+05 3.06170e+04 -9.37160e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 -1.83020e+01 1.86975e-04 DD step 223054999 load imb.: force 22.0% Step Time Lambda 223055000 4461100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17624e+03 1.17181e+04 2.01284e+01 7.19977e+01 -8.96369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36765e+04 -1.50546e+04 -1.23382e+05 3.05210e+04 -9.28605e+04 Temperature Pressure (bar) Constr. rmsd 2.98926e+02 -7.86314e+01 1.94734e-04 DD step 223059999 load imb.: force 20.3% Step Time Lambda 223060000 4461200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07786e+03 1.18474e+04 1.57482e+01 6.14203e+01 -8.92714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40820e+04 -1.49763e+04 -1.23327e+05 3.04588e+04 -9.28685e+04 Temperature Pressure (bar) Constr. rmsd 2.98317e+02 -1.90538e+01 2.03124e-04 DD step 223064999 load imb.: force 21.0% Step Time Lambda 223065000 4461300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10169e+03 1.18444e+04 1.22376e+01 6.96794e+01 -8.84132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40757e+04 -1.49675e+04 -1.22428e+05 3.07675e+04 -9.16610e+04 Temperature Pressure (bar) Constr. rmsd 3.01340e+02 7.20953e+01 1.98932e-04 DD step 223069999 load imb.: force 19.7% Step Time Lambda 223070000 4461400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21261e+03 1.18767e+04 1.11234e+01 7.83333e+01 -8.89950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34849e+04 -1.50340e+04 -1.22335e+05 3.03658e+04 -9.19693e+04 Temperature Pressure (bar) Constr. rmsd 2.97406e+02 -1.26963e+01 1.84107e-04 DD step 223074999 load imb.: force 20.5% Step Time Lambda 223075000 4461500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96354e+03 1.19751e+04 1.26521e+01 4.04039e+01 -8.88746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39464e+04 -1.51423e+04 -1.22972e+05 3.04485e+04 -9.25232e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 4.63305e+01 1.84412e-04 DD step 223079999 load imb.: force 22.8% Step Time Lambda 223080000 4461600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99540e+03 1.18118e+04 2.22654e+01 4.45023e+01 -8.95182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47291e+04 -1.50519e+04 -1.24425e+05 3.05605e+04 -9.38646e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 3.53466e+01 2.00545e-04 DD step 223084999 load imb.: force 22.2% Step Time Lambda 223085000 4461700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94398e+03 1.18294e+04 1.39246e+01 6.91102e+01 -8.96377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42567e+04 -1.49591e+04 -1.23997e+05 3.03490e+04 -9.36481e+04 Temperature Pressure (bar) Constr. rmsd 2.97241e+02 9.91254e+00 1.97178e-04 DD step 223089999 load imb.: force 19.7% Step Time Lambda 223090000 4461800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99305e+03 1.18344e+04 1.27739e+01 6.11818e+01 -8.93989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39899e+04 -1.50884e+04 -1.23576e+05 3.06826e+04 -9.28932e+04 Temperature Pressure (bar) Constr. rmsd 3.00508e+02 9.91362e+00 1.91208e-04 DD step 223094999 load imb.: force 21.4% Step Time Lambda 223095000 4461900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09709e+03 1.20272e+04 2.43749e+01 7.51285e+01 -8.94997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35467e+04 -1.50128e+04 -1.22835e+05 3.06884e+04 -9.21471e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -4.68796e+01 1.88658e-04 DD step 223099999 load imb.: force 23.1% Step Time Lambda 223100000 4462000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94941e+03 1.17852e+04 2.02926e+01 5.11206e+01 -8.94049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38297e+04 -1.48900e+04 -1.23318e+05 3.12360e+04 -9.20825e+04 Temperature Pressure (bar) Constr. rmsd 3.05929e+02 7.36851e+01 1.99255e-04 DD step 223104999 load imb.: force 21.7% Step Time Lambda 223105000 4462100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07315e+03 1.19792e+04 9.69124e+00 4.71387e+01 -8.97895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38320e+04 -1.50629e+04 -1.23575e+05 3.04170e+04 -9.31583e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -4.89640e+01 2.01339e-04 DD step 223109999 load imb.: force 24.1% Step Time Lambda 223110000 4462200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08386e+03 1.19597e+04 5.05577e+01 5.77231e+01 -8.95930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43059e+04 -1.50922e+04 -1.23839e+05 3.06637e+04 -9.31756e+04 Temperature Pressure (bar) Constr. rmsd 3.00324e+02 -8.89362e+01 1.97285e-04 DD step 223114999 load imb.: force 21.4% Step Time Lambda 223115000 4462300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95959e+03 1.17851e+04 3.70162e+01 6.40878e+01 -8.87017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41245e+04 -1.49947e+04 -1.22975e+05 3.09244e+04 -9.20507e+04 Temperature Pressure (bar) Constr. rmsd 3.02877e+02 8.70160e+01 1.87028e-04 DD step 223119999 load imb.: force 19.5% Step Time Lambda 223120000 4462400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89936e+03 1.20191e+04 1.47593e+01 7.34018e+01 -8.96930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42435e+04 -1.50370e+04 -1.23967e+05 3.09682e+04 -9.29987e+04 Temperature Pressure (bar) Constr. rmsd 3.03306e+02 -2.50537e+01 2.06953e-04 DD step 223124999 load imb.: force 25.0% Step Time Lambda 223125000 4462500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10325e+03 1.17462e+04 1.81449e+01 5.61102e+01 -8.91794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39804e+04 -1.49951e+04 -1.23231e+05 3.06788e+04 -9.25524e+04 Temperature Pressure (bar) Constr. rmsd 3.00471e+02 -2.57621e+00 1.90833e-04 DD step 223129999 load imb.: force 22.1% Step Time Lambda 223130000 4462600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92803e+03 1.18371e+04 1.10822e+01 5.41718e+01 -8.91925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42625e+04 -1.49610e+04 -1.23586e+05 3.06030e+04 -9.29825e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -5.12051e+01 1.81074e-04 DD step 223134999 load imb.: force 20.1% Step Time Lambda 223135000 4462700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20826e+03 1.17063e+04 1.60452e+01 6.95809e+01 -8.99462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30915e+04 -1.48817e+04 -1.22919e+05 3.06200e+04 -9.22993e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 2.08919e+01 1.89662e-04 DD step 223139999 load imb.: force 21.6% Step Time Lambda 223140000 4462800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06616e+03 1.20333e+04 2.04631e+01 6.36058e+01 -8.91086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39575e+04 -1.51501e+04 -1.23033e+05 3.11838e+04 -9.18490e+04 Temperature Pressure (bar) Constr. rmsd 3.05417e+02 6.48140e+01 2.06778e-04 DD step 223144999 load imb.: force 21.3% Step Time Lambda 223145000 4462900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08909e+03 1.16433e+04 2.43803e+01 5.89531e+01 -9.00082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33345e+04 -1.48477e+04 -1.23375e+05 3.03354e+04 -9.30393e+04 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 -3.82390e+01 1.90583e-04 DD step 223149999 load imb.: force 22.8% Step Time Lambda 223150000 4463000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98095e+03 1.17880e+04 1.26497e+01 4.78723e+01 -8.92779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38518e+04 -1.49259e+04 -1.23226e+05 3.05661e+04 -9.26599e+04 Temperature Pressure (bar) Constr. rmsd 2.99368e+02 8.50302e+01 2.00675e-04 DD step 223154999 load imb.: force 23.8% Step Time Lambda 223155000 4463100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12253e+03 1.19258e+04 1.66046e+01 4.69593e+01 -8.96143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33379e+04 -1.48998e+04 -1.22740e+05 3.04645e+04 -9.22756e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 -6.99845e+01 2.04747e-04 DD step 223159999 load imb.: force 20.2% Step Time Lambda 223160000 4463200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94787e+03 1.16913e+04 3.07268e+01 6.60573e+01 -8.94045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33995e+04 -1.48120e+04 -1.22880e+05 3.08290e+04 -9.20511e+04 Temperature Pressure (bar) Constr. rmsd 3.01942e+02 -1.67023e+01 1.98280e-04 DD step 223164999 load imb.: force 22.6% Step Time Lambda 223165000 4463300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01931e+03 1.17745e+04 8.60733e+00 5.71513e+01 -8.93238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42234e+04 -1.50025e+04 -1.23690e+05 3.10691e+04 -9.26211e+04 Temperature Pressure (bar) Constr. rmsd 3.04294e+02 9.16619e+01 2.02143e-04 DD step 223169999 load imb.: force 20.6% Step Time Lambda 223170000 4463400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12177e+03 1.17090e+04 2.05744e+01 7.02996e+01 -8.95662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36990e+04 -1.49732e+04 -1.23317e+05 3.03137e+04 -9.30030e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 1.01801e+02 2.09700e-04 DD step 223174999 load imb.: force 21.6% Step Time Lambda 223175000 4463500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91894e+03 1.18833e+04 1.89688e+01 5.94699e+01 -8.95868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40494e+04 -1.50741e+04 -1.23830e+05 3.06477e+04 -9.31819e+04 Temperature Pressure (bar) Constr. rmsd 3.00167e+02 -4.72082e+01 2.01570e-04 DD step 223179999 load imb.: force 20.0% Step Time Lambda 223180000 4463600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79687e+03 1.18417e+04 2.78180e+01 5.04346e+01 -8.97046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32183e+04 -1.48463e+04 -1.23052e+05 3.04978e+04 -9.25545e+04 Temperature Pressure (bar) Constr. rmsd 2.98699e+02 -8.69889e+01 1.85692e-04 DD step 223184999 load imb.: force 23.1% Step Time Lambda 223185000 4463700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98799e+03 1.20786e+04 1.75376e+01 3.34197e+01 -8.94577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43065e+04 -1.50565e+04 -1.23703e+05 3.04610e+04 -9.32423e+04 Temperature Pressure (bar) Constr. rmsd 2.98338e+02 -1.12080e+02 1.84146e-04 DD step 223189999 load imb.: force 23.2% Step Time Lambda 223190000 4463800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17072e+03 1.19514e+04 1.27594e+01 7.01680e+01 -8.90562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40809e+04 -1.50970e+04 -1.23029e+05 3.04691e+04 -9.25601e+04 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 -3.09018e+01 1.92035e-04 DD step 223194999 load imb.: force 23.3% Step Time Lambda 223195000 4463900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10179e+03 1.18212e+04 5.92440e+00 5.31080e+01 -8.90603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41968e+04 -1.51011e+04 -1.23376e+05 3.06318e+04 -9.27444e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 3.17762e+01 2.01508e-04 DD step 223199999 load imb.: force 23.2% Step Time Lambda 223200000 4464000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97286e+03 1.19432e+04 1.05767e+01 4.69569e+01 -8.96155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38057e+04 -1.49920e+04 -1.23440e+05 3.02747e+04 -9.31648e+04 Temperature Pressure (bar) Constr. rmsd 2.96514e+02 1.84551e+01 2.07375e-04 DD step 223204999 load imb.: force 20.0% Step Time Lambda 223205000 4464100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06141e+03 1.19168e+04 1.37585e+01 4.01291e+01 -8.93203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37107e+04 -1.47991e+04 -1.22798e+05 3.07968e+04 -9.20012e+04 Temperature Pressure (bar) Constr. rmsd 3.01627e+02 -8.39083e+01 2.02693e-04 DD step 223209999 load imb.: force 19.0% Step Time Lambda 223210000 4464200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03753e+03 1.20976e+04 2.01598e+01 6.14782e+01 -8.95371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39820e+04 -1.50071e+04 -1.23309e+05 3.07612e+04 -9.25483e+04 Temperature Pressure (bar) Constr. rmsd 3.01278e+02 1.57382e+01 2.02553e-04 Writing checkpoint, step 223210745 at Wed Apr 8 20:07:38 2015 DD step 223214999 load imb.: force 20.6% Step Time Lambda 223215000 4464300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01001e+03 1.17952e+04 2.06149e+01 7.10630e+01 -8.95019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35545e+04 -1.49632e+04 -1.23123e+05 3.08582e+04 -9.22646e+04 Temperature Pressure (bar) Constr. rmsd 3.02229e+02 -7.36014e+01 1.97578e-04 DD step 223219999 load imb.: force 20.7% Step Time Lambda 223220000 4464400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08846e+03 1.20028e+04 9.25994e+00 7.97855e+01 -8.94611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40640e+04 -1.49174e+04 -1.23262e+05 3.04044e+04 -9.28577e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 -2.66404e+01 2.01937e-04 DD step 223224999 load imb.: force 20.8% Step Time Lambda 223225000 4464500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05051e+03 1.19693e+04 3.14360e+01 5.01933e+01 -8.92536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36988e+04 -1.50247e+04 -1.22876e+05 3.07586e+04 -9.21170e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 -5.89173e+01 1.97578e-04 DD step 223229999 load imb.: force 19.9% Step Time Lambda 223230000 4464600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06671e+03 1.20169e+04 2.31160e+01 5.39645e+01 -8.91747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39024e+04 -1.50947e+04 -1.23011e+05 3.06623e+04 -9.23488e+04 Temperature Pressure (bar) Constr. rmsd 3.00310e+02 -4.34902e+01 1.93068e-04 DD step 223234999 load imb.: force 23.7% Step Time Lambda 223235000 4464700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02140e+03 1.19618e+04 3.65389e+01 5.87225e+01 -8.89049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40929e+04 -1.49228e+04 -1.22842e+05 3.05284e+04 -9.23138e+04 Temperature Pressure (bar) Constr. rmsd 2.98998e+02 -4.65186e+01 2.05875e-04 DD step 223239999 load imb.: force 21.1% Step Time Lambda 223240000 4464800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96007e+03 1.19986e+04 3.28165e+01 7.06047e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43093e+04 -1.50460e+04 -1.23411e+05 3.07221e+04 -9.26888e+04 Temperature Pressure (bar) Constr. rmsd 3.00896e+02 -6.50347e+01 1.98525e-04 DD step 223244999 load imb.: force 22.6% Step Time Lambda 223245000 4464900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06308e+03 1.18597e+04 1.72489e+01 7.87737e+01 -8.88199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43439e+04 -1.49771e+04 -1.23122e+05 3.08929e+04 -9.22292e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 2.50565e+01 2.14129e-04 DD step 223249999 load imb.: force 21.7% Step Time Lambda 223250000 4465000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10113e+03 1.20303e+04 2.72581e+01 5.94201e+01 -8.98417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41480e+04 -1.51664e+04 -1.23938e+05 3.02638e+04 -9.36741e+04 Temperature Pressure (bar) Constr. rmsd 2.96407e+02 8.90455e-01 1.96155e-04 DD step 223254999 load imb.: force 24.3% Step Time Lambda 223255000 4465100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11169e+03 1.20226e+04 2.54545e+01 5.44169e+01 -8.89305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.50703e+04 -1.23049e+05 3.04113e+04 -9.26375e+04 Temperature Pressure (bar) Constr. rmsd 2.97851e+02 -2.33652e+01 1.98012e-04 DD step 223259999 load imb.: force 22.6% Step Time Lambda 223260000 4465200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96123e+03 1.20374e+04 1.44117e+01 4.96126e+01 -8.88660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44149e+04 -1.49869e+04 -1.23205e+05 3.08707e+04 -9.23345e+04 Temperature Pressure (bar) Constr. rmsd 3.02351e+02 3.08891e+01 2.04081e-04 DD step 223264999 load imb.: force 20.7% Step Time Lambda 223265000 4465300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09933e+03 1.17357e+04 3.12811e+01 7.71184e+01 -8.95776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34485e+04 -1.48351e+04 -1.22918e+05 3.09099e+04 -9.20079e+04 Temperature Pressure (bar) Constr. rmsd 3.02735e+02 8.34966e+01 1.92964e-04 DD step 223269999 load imb.: force 23.6% Step Time Lambda 223270000 4465400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85540e+03 1.18702e+04 2.42072e+01 7.17860e+01 -8.95436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37785e+04 -1.48343e+04 -1.23335e+05 3.01596e+04 -9.31752e+04 Temperature Pressure (bar) Constr. rmsd 2.95386e+02 -2.30242e+01 1.87761e-04 DD step 223274999 load imb.: force 21.3% Step Time Lambda 223275000 4465500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97335e+03 1.17541e+04 3.14688e+01 8.79363e+01 -8.93422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40189e+04 -1.49780e+04 -1.23492e+05 3.07476e+04 -9.27448e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 3.09271e+01 2.07245e-04 DD step 223279999 load imb.: force 19.7% Step Time Lambda 223280000 4465600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97353e+03 1.16413e+04 2.71750e+01 5.67441e+01 -8.89348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32689e+04 -1.47133e+04 -1.22218e+05 3.10592e+04 -9.11590e+04 Temperature Pressure (bar) Constr. rmsd 3.04198e+02 -6.21680e+00 1.97533e-04 DD step 223284999 load imb.: force 18.7% Step Time Lambda 223285000 4465700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12408e+03 1.22543e+04 2.44393e+01 9.18078e+01 -8.94248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42329e+04 -1.52383e+04 -1.23401e+05 3.08575e+04 -9.25438e+04 Temperature Pressure (bar) Constr. rmsd 3.02222e+02 2.99473e+01 1.92767e-04 DD step 223289999 load imb.: force 21.6% Step Time Lambda 223290000 4465800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12303e+03 1.20680e+04 2.80780e+01 5.19984e+01 -8.90219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35849e+04 -1.49885e+04 -1.22324e+05 3.03691e+04 -9.19550e+04 Temperature Pressure (bar) Constr. rmsd 2.97438e+02 -1.27921e+01 1.92886e-04 DD step 223294999 load imb.: force 22.5% Step Time Lambda 223295000 4465900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90405e+03 1.19741e+04 9.52545e+00 5.69318e+01 -8.88918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34209e+04 -1.49157e+04 -1.22284e+05 3.06054e+04 -9.16784e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 6.10309e+01 1.84227e-04 DD step 223299999 load imb.: force 20.4% Step Time Lambda 223300000 4466000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21626e+03 1.21308e+04 1.61965e+01 4.71275e+01 -8.92472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46675e+04 -1.52507e+04 -1.23755e+05 3.05599e+04 -9.31951e+04 Temperature Pressure (bar) Constr. rmsd 2.99307e+02 -5.92927e+01 1.91006e-04 DD step 223304999 load imb.: force 21.0% Step Time Lambda 223305000 4466100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94688e+03 1.19613e+04 8.82372e+00 5.68165e+01 -8.94055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39902e+04 -1.49909e+04 -1.23413e+05 3.04325e+04 -9.29803e+04 Temperature Pressure (bar) Constr. rmsd 2.98059e+02 -6.51431e+01 1.86484e-04 DD step 223309999 load imb.: force 23.4% Step Time Lambda 223310000 4466200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91840e+03 1.21182e+04 2.65709e+01 3.93235e+01 -8.88084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45740e+04 -1.51934e+04 -1.23473e+05 3.10304e+04 -9.24429e+04 Temperature Pressure (bar) Constr. rmsd 3.03915e+02 1.19953e+00 1.91691e-04 DD step 223314999 load imb.: force 21.4% Step Time Lambda 223315000 4466300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10041e+03 1.17166e+04 7.39595e+00 4.91779e+01 -8.92283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34248e+04 -1.50809e+04 -1.22860e+05 3.07866e+04 -9.20738e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 1.30186e+01 1.95931e-04 DD step 223319999 load imb.: force 20.3% Step Time Lambda 223320000 4466400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95631e+03 1.20328e+04 1.49881e+01 5.68171e+01 -8.89691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40393e+04 -1.50096e+04 -1.22957e+05 3.04645e+04 -9.24926e+04 Temperature Pressure (bar) Constr. rmsd 2.98373e+02 -2.45326e+01 1.85971e-04 DD step 223324999 load imb.: force 21.0% Step Time Lambda 223325000 4466500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05115e+03 1.21061e+04 1.14996e+01 5.52704e+01 -8.96159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45972e+04 -1.50586e+04 -1.24048e+05 3.05882e+04 -9.34596e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 3.79515e+01 1.97640e-04 DD step 223329999 load imb.: force 21.3% Step Time Lambda 223330000 4466600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01512e+03 1.16525e+04 2.61099e+01 4.70641e+01 -8.95339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36229e+04 -1.48971e+04 -1.23313e+05 3.09378e+04 -9.23754e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 -1.69737e+01 2.02685e-04 DD step 223334999 load imb.: force 19.3% Step Time Lambda 223335000 4466700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23533e+03 1.19023e+04 3.97691e+01 5.96522e+01 -8.97144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37504e+04 -1.50958e+04 -1.23324e+05 3.08460e+04 -9.24777e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 5.17210e+01 2.00130e-04 DD step 223339999 load imb.: force 21.6% Step Time Lambda 223340000 4466800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84514e+03 1.22731e+04 1.81849e+01 5.01534e+01 -8.93465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48302e+04 -1.51258e+04 -1.24116e+05 3.07729e+04 -9.33430e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 2.71564e+01 2.09420e-04 DD step 223344999 load imb.: force 22.1% Step Time Lambda 223345000 4466900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12317e+03 1.17636e+04 1.11913e+01 4.76857e+01 -8.94975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39375e+04 -1.50957e+04 -1.23585e+05 3.06247e+04 -9.29604e+04 Temperature Pressure (bar) Constr. rmsd 2.99942e+02 6.92706e+00 2.02010e-04 DD step 223349999 load imb.: force 22.8% Step Time Lambda 223350000 4467000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96803e+03 1.20413e+04 1.31357e+01 7.10480e+01 -8.90133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43061e+04 -1.50756e+04 -1.23302e+05 3.05612e+04 -9.27404e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 7.07477e+01 1.94449e-04 DD step 223354999 load imb.: force 20.0% Step Time Lambda 223355000 4467100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07469e+03 1.17701e+04 1.15995e+01 5.44360e+01 -8.94360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37789e+04 -1.49317e+04 -1.23236e+05 3.07756e+04 -9.24602e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 8.45351e+01 1.92873e-04 DD step 223359999 load imb.: force 21.6% Step Time Lambda 223360000 4467200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04669e+03 1.18193e+04 8.83106e+00 7.40506e+01 -8.95827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41094e+04 -1.50006e+04 -1.23744e+05 3.08038e+04 -9.29400e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 7.13489e+01 1.97906e-04 DD step 223364999 load imb.: force 22.3% Step Time Lambda 223365000 4467300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03630e+03 1.18554e+04 1.03746e+01 7.25017e+01 -8.93025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38674e+04 -1.50560e+04 -1.23251e+05 3.01529e+04 -9.30985e+04 Temperature Pressure (bar) Constr. rmsd 2.95321e+02 -4.51080e+00 1.95675e-04 DD step 223369999 load imb.: force 20.0% Step Time Lambda 223370000 4467400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12627e+03 1.17413e+04 2.67141e+01 7.89452e+01 -8.93998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40009e+04 -1.50057e+04 -1.23433e+05 3.10258e+04 -9.24074e+04 Temperature Pressure (bar) Constr. rmsd 3.03870e+02 2.42456e+01 1.96325e-04 DD step 223374999 load imb.: force 26.6% Step Time Lambda 223375000 4467500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94012e+03 1.18969e+04 2.10570e+01 5.24850e+01 -8.93406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37129e+04 -1.49142e+04 -1.23057e+05 3.04313e+04 -9.26259e+04 Temperature Pressure (bar) Constr. rmsd 2.98047e+02 -6.02420e+01 1.91015e-04 DD step 223379999 load imb.: force 21.3% Step Time Lambda 223380000 4467600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07771e+03 1.18684e+04 2.89438e+01 3.86508e+01 -8.89661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42384e+04 -1.50640e+04 -1.23255e+05 3.02863e+04 -9.29686e+04 Temperature Pressure (bar) Constr. rmsd 2.96627e+02 -6.88892e+01 1.82232e-04 DD step 223384999 load imb.: force 22.0% Step Time Lambda 223385000 4467700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07893e+03 1.20583e+04 8.18073e+00 5.70531e+01 -8.92487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44556e+04 -1.50700e+04 -1.23572e+05 3.07996e+04 -9.27722e+04 Temperature Pressure (bar) Constr. rmsd 3.01655e+02 -1.58342e+01 1.86531e-04 DD step 223389999 load imb.: force 22.4% Step Time Lambda 223390000 4467800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99845e+03 1.20771e+04 1.67970e+01 8.75460e+01 -8.91019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45701e+04 -1.51808e+04 -1.23673e+05 3.07425e+04 -9.29304e+04 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 2.81581e+01 2.11031e-04 DD step 223394999 load imb.: force 22.1% Step Time Lambda 223395000 4467900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97577e+03 1.19185e+04 2.15770e+01 4.79867e+01 -8.95910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42372e+04 -1.49557e+04 -1.23820e+05 3.06848e+04 -9.31352e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 -2.03081e+01 1.98957e-04 DD step 223399999 load imb.: force 22.3% Step Time Lambda 223400000 4468000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90376e+03 1.18594e+04 2.83012e+01 8.09734e+01 -8.96623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40830e+04 -1.49138e+04 -1.23787e+05 3.09728e+04 -9.28139e+04 Temperature Pressure (bar) Constr. rmsd 3.03351e+02 -1.18345e+02 1.91444e-04 DD step 223404999 load imb.: force 22.6% Step Time Lambda 223405000 4468100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06364e+03 1.20339e+04 2.99416e+01 4.37207e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46013e+04 -1.50062e+04 -1.23690e+05 3.09042e+04 -9.27855e+04 Temperature Pressure (bar) Constr. rmsd 3.02679e+02 -4.81862e+01 2.09491e-04 DD step 223409999 load imb.: force 22.0% Step Time Lambda 223410000 4468200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09884e+03 1.20353e+04 2.51563e+01 5.05105e+01 -8.89782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42905e+04 -1.51592e+04 -1.23218e+05 3.01425e+04 -9.30756e+04 Temperature Pressure (bar) Constr. rmsd 2.95219e+02 -7.49547e+01 1.88788e-04 DD step 223414999 load imb.: force 19.5% Step Time Lambda 223415000 4468300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07160e+03 1.20724e+04 1.31355e+01 5.86923e+01 -8.96840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37344e+04 -1.50517e+04 -1.23254e+05 3.06332e+04 -9.26210e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 2.94345e-01 1.87996e-04 DD step 223419999 load imb.: force 20.6% Step Time Lambda 223420000 4468400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03188e+03 1.17668e+04 1.35601e+01 4.84516e+01 -8.91100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35226e+04 -1.48790e+04 -1.22651e+05 3.07184e+04 -9.19325e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 1.09019e+01 1.96112e-04 DD step 223424999 load imb.: force 28.0% Step Time Lambda 223425000 4468500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75587e+03 1.19703e+04 1.94534e+01 5.84786e+01 -8.92041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40216e+04 -1.49509e+04 -1.23372e+05 3.04212e+04 -9.29513e+04 Temperature Pressure (bar) Constr. rmsd 2.97948e+02 6.51549e+01 1.91855e-04 DD step 223429999 load imb.: force 22.0% Step Time Lambda 223430000 4468600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06899e+03 1.17665e+04 1.77419e+01 4.62486e+01 -8.93795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33916e+04 -1.50213e+04 -1.22893e+05 3.11172e+04 -9.17757e+04 Temperature Pressure (bar) Constr. rmsd 3.04766e+02 2.88703e+01 1.98651e-04 DD step 223434999 load imb.: force 22.5% Step Time Lambda 223435000 4468700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14774e+03 1.18346e+04 1.64848e+01 5.11291e+01 -8.95917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38480e+04 -1.50153e+04 -1.23405e+05 2.99247e+04 -9.34803e+04 Temperature Pressure (bar) Constr. rmsd 2.93086e+02 -2.18552e+01 2.01902e-04 DD step 223439999 load imb.: force 21.9% Step Time Lambda 223440000 4468800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14553e+03 1.17395e+04 1.42658e+01 5.34318e+01 -8.96037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34953e+04 -1.49867e+04 -1.23133e+05 3.04234e+04 -9.27097e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 2.37848e+01 2.09202e-04 DD step 223444999 load imb.: force 24.8% Step Time Lambda 223445000 4468900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06781e+03 1.19367e+04 2.74258e+01 5.75806e+01 -8.89845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41085e+04 -1.49345e+04 -1.22938e+05 3.04674e+04 -9.24707e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 7.64201e+01 1.91038e-04 DD step 223449999 load imb.: force 20.6% Step Time Lambda 223450000 4469000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99600e+03 1.19763e+04 2.10813e+01 5.39501e+01 -8.94685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40792e+04 -1.50679e+04 -1.23568e+05 3.02414e+04 -9.33268e+04 Temperature Pressure (bar) Constr. rmsd 2.96188e+02 -6.29653e+01 1.92714e-04 DD step 223454999 load imb.: force 23.6% Step Time Lambda 223455000 4469100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01226e+03 1.18251e+04 2.32766e+01 4.84309e+01 -8.90846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39133e+04 -1.49719e+04 -1.23061e+05 3.04715e+04 -9.25893e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 -4.91711e+01 1.96550e-04 DD step 223459999 load imb.: force 19.2% Step Time Lambda 223460000 4469200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14181e+03 1.20230e+04 2.51363e+01 6.10315e+01 -8.93992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38467e+04 -1.50651e+04 -1.23060e+05 3.09381e+04 -9.21218e+04 Temperature Pressure (bar) Constr. rmsd 3.03012e+02 -6.82836e+01 1.92880e-04 DD step 223464999 load imb.: force 23.4% Step Time Lambda 223465000 4469300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97452e+03 1.20318e+04 1.04160e+01 5.69372e+01 -8.90086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45094e+04 -1.51325e+04 -1.23577e+05 3.06348e+04 -9.29420e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 -1.75981e+00 1.86683e-04 DD step 223469999 load imb.: force 21.3% Step Time Lambda 223470000 4469400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04039e+03 1.19096e+04 1.99654e+01 7.04522e+01 -8.95348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37502e+04 -1.48875e+04 -1.23132e+05 3.05605e+04 -9.25716e+04 Temperature Pressure (bar) Constr. rmsd 2.99313e+02 -1.45900e+01 1.92931e-04 DD step 223474999 load imb.: force 24.1% Step Time Lambda 223475000 4469500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00200e+03 1.21016e+04 1.49849e+01 5.66972e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40037e+04 -1.49251e+04 -1.23128e+05 3.09539e+04 -9.21744e+04 Temperature Pressure (bar) Constr. rmsd 3.03166e+02 -7.11041e+01 2.11818e-04 DD step 223479999 load imb.: force 23.1% Step Time Lambda 223480000 4469600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94746e+03 1.18413e+04 2.86229e+01 6.84527e+01 -8.90775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38860e+04 -1.48843e+04 -1.22962e+05 3.08841e+04 -9.20778e+04 Temperature Pressure (bar) Constr. rmsd 3.02482e+02 9.41483e+01 1.98667e-04 DD step 223484999 load imb.: force 20.9% Step Time Lambda 223485000 4469700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95631e+03 1.17140e+04 9.60454e+00 5.00116e+01 -8.91139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40418e+04 -1.49379e+04 -1.23364e+05 3.06669e+04 -9.26968e+04 Temperature Pressure (bar) Constr. rmsd 3.00355e+02 4.23348e+01 2.03749e-04 DD step 223489999 load imb.: force 22.0% Step Time Lambda 223490000 4469800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95206e+03 1.18646e+04 2.39799e+01 3.69712e+01 -8.91725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38280e+04 -1.49348e+04 -1.23058e+05 3.12479e+04 -9.18098e+04 Temperature Pressure (bar) Constr. rmsd 3.06045e+02 6.17754e+01 2.01500e-04 DD step 223494999 load imb.: force 26.5% Step Time Lambda 223495000 4469900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05877e+03 1.18761e+04 1.04625e+01 7.28206e+01 -8.93050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39734e+04 -1.49968e+04 -1.23257e+05 3.07302e+04 -9.25269e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 -1.83974e+01 1.99543e-04 DD step 223499999 load imb.: force 20.2% Step Time Lambda 223500000 4470000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00987e+03 1.18615e+04 1.25015e+01 5.87932e+01 -8.91780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38880e+04 -1.49841e+04 -1.23108e+05 3.04605e+04 -9.26470e+04 Temperature Pressure (bar) Constr. rmsd 2.98334e+02 -1.13329e+02 1.91903e-04 DD step 223504999 load imb.: force 25.6% Step Time Lambda 223505000 4470100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00613e+03 1.19454e+04 1.39698e+01 4.68452e+01 -8.86721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42137e+04 -1.50120e+04 -1.22885e+05 3.06704e+04 -9.22150e+04 Temperature Pressure (bar) Constr. rmsd 3.00390e+02 1.33836e+01 1.97437e-04 DD step 223509999 load imb.: force 22.2% Step Time Lambda 223510000 4470200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04299e+03 1.20888e+04 2.84932e+01 8.71839e+01 -8.93704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40247e+04 -1.50202e+04 -1.23168e+05 3.08380e+04 -9.23298e+04 Temperature Pressure (bar) Constr. rmsd 3.02031e+02 -3.76827e+01 2.03501e-04 DD step 223514999 load imb.: force 18.4% Step Time Lambda 223515000 4470300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08205e+03 1.17706e+04 1.97782e+01 6.24731e+01 -8.93585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35700e+04 -1.49795e+04 -1.22973e+05 3.09361e+04 -9.20370e+04 Temperature Pressure (bar) Constr. rmsd 3.02991e+02 -9.46399e+00 2.05343e-04 DD step 223519999 load imb.: force 19.2% Step Time Lambda 223520000 4470400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98169e+03 1.17718e+04 1.71836e+01 7.24166e+01 -8.94167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35276e+04 -1.49405e+04 -1.23042e+05 3.06926e+04 -9.23491e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 1.04225e+01 1.99383e-04 DD step 223524999 load imb.: force 23.9% Step Time Lambda 223525000 4470500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04087e+03 1.19306e+04 2.21726e+01 5.95553e+01 -8.90923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40667e+04 -1.50488e+04 -1.23155e+05 3.04736e+04 -9.26811e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 -2.91651e+01 1.89912e-04 DD step 223529999 load imb.: force 23.6% Step Time Lambda 223530000 4470600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11506e+03 1.19570e+04 1.29350e+01 5.71102e+01 -8.99477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38438e+04 -1.51021e+04 -1.23751e+05 3.09006e+04 -9.28508e+04 Temperature Pressure (bar) Constr. rmsd 3.02644e+02 -5.66271e+00 2.01678e-04 DD step 223534999 load imb.: force 18.7% Step Time Lambda 223535000 4470700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00852e+03 1.18207e+04 2.43422e+01 6.54400e+01 -8.94458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39129e+04 -1.50233e+04 -1.23463e+05 3.05701e+04 -9.28929e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 2.87595e+01 1.98847e-04 DD step 223539999 load imb.: force 22.4% Step Time Lambda 223540000 4470800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94325e+03 1.17852e+04 1.54799e+01 5.94197e+01 -8.91431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39758e+04 -1.49554e+04 -1.23271e+05 3.05502e+04 -9.27207e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 3.44093e+01 1.80431e-04 DD step 223544999 load imb.: force 21.7% Step Time Lambda 223545000 4470900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04939e+03 1.19196e+04 1.90304e+01 4.48924e+01 -8.90385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40419e+04 -1.50961e+04 -1.23144e+05 3.03875e+04 -9.27560e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 -5.11476e+01 1.98697e-04 DD step 223549999 load imb.: force 24.6% Step Time Lambda 223550000 4471000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07528e+03 1.17677e+04 1.69587e+01 5.96478e+01 -8.92200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38930e+04 -1.50127e+04 -1.23206e+05 3.09602e+04 -9.22459e+04 Temperature Pressure (bar) Constr. rmsd 3.03227e+02 6.89993e+01 2.08288e-04 DD step 223554999 load imb.: force 21.8% Step Time Lambda 223555000 4471100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04462e+03 1.18172e+04 2.10585e+01 5.08947e+01 -8.95561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29245e+04 -1.49138e+04 -1.22460e+05 3.06056e+04 -9.18548e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 -7.64817e+00 2.00305e-04 DD step 223559999 load imb.: force 20.5% Step Time Lambda 223560000 4471200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88943e+03 1.17140e+04 2.57665e+01 5.21596e+01 -8.94299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38148e+04 -1.49753e+04 -1.23539e+05 3.07450e+04 -9.27935e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 -2.43394e+01 1.92371e-04 DD step 223564999 load imb.: force 20.5% Step Time Lambda 223565000 4471300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96095e+03 1.17328e+04 1.71229e+01 7.64624e+01 -8.85901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39424e+04 -1.51314e+04 -1.22876e+05 3.06678e+04 -9.22086e+04 Temperature Pressure (bar) Constr. rmsd 3.00364e+02 -3.28929e+01 2.08816e-04 DD step 223569999 load imb.: force 22.5% Step Time Lambda 223570000 4471400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11558e+03 1.18607e+04 1.58601e+01 6.10618e+01 -8.88051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37560e+04 -1.50557e+04 -1.22564e+05 3.03269e+04 -9.22366e+04 Temperature Pressure (bar) Constr. rmsd 2.97025e+02 1.49236e+01 1.91733e-04 DD step 223574999 load imb.: force 20.0% Step Time Lambda 223575000 4471500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05710e+03 1.18322e+04 1.42227e+01 4.35007e+01 -8.92020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43723e+04 -1.50915e+04 -1.23719e+05 3.05267e+04 -9.31921e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 -6.87790e-01 1.91435e-04 DD step 223579999 load imb.: force 23.0% Step Time Lambda 223580000 4471600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92347e+03 1.17659e+04 3.45473e+01 4.44737e+01 -8.94381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41439e+04 -1.48749e+04 -1.23689e+05 3.09308e+04 -9.27578e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 3.94490e+01 1.96415e-04 DD step 223584999 load imb.: force 21.8% Step Time Lambda 223585000 4471700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96634e+03 1.17889e+04 2.13188e+01 4.62451e+01 -8.97949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34615e+04 -1.49656e+04 -1.23399e+05 3.05065e+04 -9.28928e+04 Temperature Pressure (bar) Constr. rmsd 2.98784e+02 -1.68499e+01 2.02030e-04 DD step 223589999 load imb.: force 20.4% Step Time Lambda 223590000 4471800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95170e+03 1.18186e+04 2.69281e+01 7.16388e+01 -8.95745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39318e+04 -1.48509e+04 -1.23488e+05 3.04373e+04 -9.30511e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 5.43607e+01 2.05109e-04 DD step 223594999 load imb.: force 22.1% Step Time Lambda 223595000 4471900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05209e+03 1.19319e+04 1.95455e+01 4.96176e+01 -8.95545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39028e+04 -1.50639e+04 -1.23468e+05 3.07903e+04 -9.26778e+04 Temperature Pressure (bar) Constr. rmsd 3.01563e+02 1.27045e+01 1.91707e-04 DD step 223599999 load imb.: force 23.0% Step Time Lambda 223600000 4472000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95185e+03 1.20159e+04 2.91148e+01 4.37168e+01 -8.95082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38021e+04 -1.50710e+04 -1.23341e+05 3.11053e+04 -9.22355e+04 Temperature Pressure (bar) Constr. rmsd 3.04649e+02 -2.63267e+01 1.92562e-04 DD step 223604999 load imb.: force 20.8% Step Time Lambda 223605000 4472100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05724e+03 1.20198e+04 2.28571e+01 5.46088e+01 -8.90173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42999e+04 -1.50877e+04 -1.23250e+05 3.04914e+04 -9.27589e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 2.84237e+01 1.96985e-04 DD step 223609999 load imb.: force 19.6% Step Time Lambda 223610000 4472200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12796e+03 1.20289e+04 3.82789e+01 7.76451e+01 -8.97776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43188e+04 -1.50967e+04 -1.23920e+05 3.05532e+04 -9.33672e+04 Temperature Pressure (bar) Constr. rmsd 2.99241e+02 2.88145e+01 1.93903e-04 DD step 223614999 load imb.: force 22.7% Step Time Lambda 223615000 4472300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03677e+03 1.17997e+04 2.59241e+01 5.47296e+01 -8.87704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36469e+04 -1.49796e+04 -1.22480e+05 3.07723e+04 -9.17075e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 2.14724e+01 2.02428e-04 DD step 223619999 load imb.: force 21.8% Step Time Lambda 223620000 4472400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13123e+03 1.19620e+04 2.59349e+01 6.00677e+01 -8.95192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37550e+04 -1.51011e+04 -1.23196e+05 3.05107e+04 -9.26853e+04 Temperature Pressure (bar) Constr. rmsd 2.98825e+02 4.05959e+01 1.99532e-04 DD step 223624999 load imb.: force 23.8% Step Time Lambda 223625000 4472500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85673e+03 1.19928e+04 2.39021e+01 5.82774e+01 -8.88538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44983e+04 -1.50776e+04 -1.23498e+05 3.05796e+04 -9.29183e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 4.93928e+01 1.93012e-04 DD step 223629999 load imb.: force 20.0% Step Time Lambda 223630000 4472600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26435e+03 1.19390e+04 1.34756e+01 7.73821e+01 -8.93279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41525e+04 -1.51362e+04 -1.23322e+05 3.14807e+04 -9.18417e+04 Temperature Pressure (bar) Constr. rmsd 3.08326e+02 2.48995e+01 1.91173e-04 DD step 223634999 load imb.: force 22.5% Step Time Lambda 223635000 4472700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94618e+03 1.20732e+04 1.42720e+01 4.27983e+01 -8.89236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40689e+04 -1.51291e+04 -1.23045e+05 3.04801e+04 -9.25651e+04 Temperature Pressure (bar) Constr. rmsd 2.98525e+02 -5.23255e+01 1.90900e-04 DD step 223639999 load imb.: force 21.6% Step Time Lambda 223640000 4472800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12490e+03 1.19956e+04 2.29017e+01 6.78516e+01 -8.90189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36171e+04 -1.51298e+04 -1.22555e+05 3.07860e+04 -9.17686e+04 Temperature Pressure (bar) Constr. rmsd 3.01522e+02 -5.76612e+01 1.98539e-04 DD step 223644999 load imb.: force 23.4% Step Time Lambda 223645000 4472900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13533e+03 1.21402e+04 1.30271e+01 6.60098e+01 -8.89299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44770e+04 -1.50815e+04 -1.23134e+05 3.05711e+04 -9.25628e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 -1.12408e+01 2.09079e-04 DD step 223649999 load imb.: force 21.7% Step Time Lambda 223650000 4473000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15805e+03 1.18214e+04 1.91857e+01 5.77171e+01 -8.93187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39257e+04 -1.50201e+04 -1.23208e+05 3.08280e+04 -9.23801e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 4.07246e+01 1.89083e-04 DD step 223654999 load imb.: force 20.1% Step Time Lambda 223655000 4473100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82200e+03 1.18946e+04 1.78598e+01 3.64564e+01 -8.92991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35987e+04 -1.49006e+04 -1.23027e+05 3.09255e+04 -9.21020e+04 Temperature Pressure (bar) Constr. rmsd 3.02888e+02 -2.64744e+01 2.04551e-04 DD step 223659999 load imb.: force 22.7% Step Time Lambda 223660000 4473200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93171e+03 1.19366e+04 1.45274e+01 7.08577e+01 -8.82172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35656e+04 -1.49356e+04 -1.21765e+05 3.08477e+04 -9.09170e+04 Temperature Pressure (bar) Constr. rmsd 3.02126e+02 1.82151e+01 2.12712e-04 DD step 223664999 load imb.: force 21.4% Step Time Lambda 223665000 4473300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08010e+03 1.21152e+04 1.14987e+01 7.03776e+01 -8.94278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39088e+04 -1.50912e+04 -1.23151e+05 3.01543e+04 -9.29964e+04 Temperature Pressure (bar) Constr. rmsd 2.95334e+02 -3.57657e+01 1.93528e-04 Writing checkpoint, step 223668735 at Wed Apr 8 20:22:38 2015 DD step 223669999 load imb.: force 20.2% Step Time Lambda 223670000 4473400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84589e+03 1.17516e+04 2.03848e+01 8.21544e+01 -8.86808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41000e+04 -1.50169e+04 -1.23098e+05 3.03976e+04 -9.27001e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -4.66665e+01 2.02700e-04 DD step 223674999 load imb.: force 22.3% Step Time Lambda 223675000 4473500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92678e+03 1.19437e+04 2.24980e+01 4.37262e+01 -8.96796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37649e+04 -1.50097e+04 -1.23518e+05 3.08165e+04 -9.27010e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 -5.46236e+01 1.91165e-04 DD step 223679999 load imb.: force 22.7% Step Time Lambda 223680000 4473600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09752e+03 1.17000e+04 5.74724e+00 6.07364e+01 -8.93542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40216e+04 -1.47511e+04 -1.23263e+05 3.09263e+04 -9.23366e+04 Temperature Pressure (bar) Constr. rmsd 3.02896e+02 2.99435e+00 1.96324e-04 DD step 223684999 load imb.: force 22.5% Step Time Lambda 223685000 4473700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02732e+03 1.18663e+04 2.63591e+01 5.94253e+01 -8.90493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44652e+04 -1.50994e+04 -1.23635e+05 3.09584e+04 -9.26761e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 -2.12553e+01 1.97314e-04 DD step 223689999 load imb.: force 21.1% Step Time Lambda 223690000 4473800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05848e+03 1.19899e+04 1.71451e+01 7.95593e+01 -8.92706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38750e+04 -1.51006e+04 -1.23101e+05 3.10892e+04 -9.20119e+04 Temperature Pressure (bar) Constr. rmsd 3.04491e+02 -2.32566e+00 2.07693e-04 DD step 223694999 load imb.: force 22.6% Step Time Lambda 223695000 4473900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98168e+03 1.18602e+04 1.74492e+01 7.80442e+01 -8.97047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37462e+04 -1.49044e+04 -1.23418e+05 3.09979e+04 -9.24200e+04 Temperature Pressure (bar) Constr. rmsd 3.03597e+02 -4.72849e+01 2.08332e-04 DD step 223699999 load imb.: force 21.8% Step Time Lambda 223700000 4474000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98810e+03 1.17379e+04 2.86060e+01 5.25862e+01 -8.89209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35284e+04 -1.48443e+04 -1.22486e+05 3.04305e+04 -9.20560e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 1.79945e+01 2.10662e-04 DD step 223704999 load imb.: force 20.0% Step Time Lambda 223705000 4474100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11530e+03 1.19020e+04 1.51243e+01 8.04333e+01 -8.92766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42869e+04 -1.51565e+04 -1.23607e+05 3.07188e+04 -9.28884e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -5.22752e+01 2.07626e-04 DD step 223709999 load imb.: force 21.0% Step Time Lambda 223710000 4474200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89026e+03 1.19504e+04 1.93672e+01 6.31289e+01 -8.98444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42747e+04 -1.50258e+04 -1.24222e+05 3.00119e+04 -9.42098e+04 Temperature Pressure (bar) Constr. rmsd 2.93940e+02 -3.60534e+01 1.98024e-04 DD step 223714999 load imb.: force 21.0% Step Time Lambda 223715000 4474300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90149e+03 1.16830e+04 1.57026e+01 6.47092e+01 -8.94548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33596e+04 -1.49190e+04 -1.23069e+05 3.09703e+04 -9.20982e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 -3.34910e+01 1.98935e-04 DD step 223719999 load imb.: force 20.9% Step Time Lambda 223720000 4474400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98756e+03 1.19221e+04 2.28181e+01 7.14874e+01 -8.90865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43486e+04 -1.49644e+04 -1.23396e+05 3.08486e+04 -9.25470e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 6.11997e+00 1.91757e-04 DD step 223724999 load imb.: force 27.4% Step Time Lambda 223725000 4474500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99539e+03 1.19722e+04 1.33471e+01 5.29187e+01 -8.91302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37545e+04 -1.49883e+04 -1.22839e+05 3.05684e+04 -9.22707e+04 Temperature Pressure (bar) Constr. rmsd 2.99391e+02 -1.28687e+01 2.04779e-04 DD step 223729999 load imb.: force 18.9% Step Time Lambda 223730000 4474600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12528e+03 1.19180e+04 2.87245e+01 5.46522e+01 -8.97842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43010e+04 -1.51806e+04 -1.24139e+05 3.08245e+04 -9.33146e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 -2.01491e+01 1.82866e-04 DD step 223734999 load imb.: force 20.5% Step Time Lambda 223735000 4474700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98793e+03 1.20255e+04 1.48758e+01 6.60432e+01 -8.94476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43658e+04 -1.51256e+04 -1.23845e+05 3.08232e+04 -9.30215e+04 Temperature Pressure (bar) Constr. rmsd 3.01885e+02 -4.31513e+01 1.94897e-04 DD step 223739999 load imb.: force 20.9% Step Time Lambda 223740000 4474800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05721e+03 1.18509e+04 1.88343e+01 5.54134e+01 -8.92333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39930e+04 -1.50437e+04 -1.23288e+05 3.12271e+04 -9.20607e+04 Temperature Pressure (bar) Constr. rmsd 3.05841e+02 -8.73009e+01 1.98144e-04 DD step 223744999 load imb.: force 25.7% Step Time Lambda 223745000 4474900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05031e+03 1.18210e+04 1.69168e+01 6.15838e+01 -8.85030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42668e+04 -1.50961e+04 -1.22916e+05 3.06508e+04 -9.22653e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 3.11961e+01 2.04754e-04 DD step 223749999 load imb.: force 23.0% Step Time Lambda 223750000 4475000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15347e+03 1.19160e+04 2.40771e+01 5.32239e+01 -8.91755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35013e+04 -1.49988e+04 -1.22529e+05 3.07594e+04 -9.17694e+04 Temperature Pressure (bar) Constr. rmsd 3.01261e+02 3.72374e+01 1.96152e-04 DD step 223754999 load imb.: force 21.0% Step Time Lambda 223755000 4475100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22437e+03 1.19700e+04 3.62542e+01 7.22740e+01 -8.91130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37922e+04 -1.52523e+04 -1.22855e+05 3.05694e+04 -9.22853e+04 Temperature Pressure (bar) Constr. rmsd 2.99400e+02 -2.42470e-01 1.97533e-04 DD step 223759999 load imb.: force 21.9% Step Time Lambda 223760000 4475200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96228e+03 1.20809e+04 1.80625e+01 4.86528e+01 -8.87670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45169e+04 -1.51212e+04 -1.23295e+05 3.04183e+04 -9.28769e+04 Temperature Pressure (bar) Constr. rmsd 2.97920e+02 6.65136e+01 1.99711e-04 DD step 223764999 load imb.: force 22.5% Step Time Lambda 223765000 4475300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90952e+03 1.20169e+04 1.87453e+01 5.25763e+01 -8.91847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40206e+04 -1.49430e+04 -1.23151e+05 3.04305e+04 -9.27201e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 1.47312e+00 1.96408e-04 DD step 223769999 load imb.: force 22.0% Step Time Lambda 223770000 4475400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17999e+03 1.19101e+04 1.49273e+01 3.63402e+01 -8.92543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.50563e+04 -1.23096e+05 3.03334e+04 -9.27630e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 -1.34841e+01 1.93780e-04 DD step 223774999 load imb.: force 21.8% Step Time Lambda 223775000 4475500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00452e+03 1.20332e+04 1.34967e+01 6.16636e+01 -8.95817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40562e+04 -1.49524e+04 -1.23477e+05 3.09704e+04 -9.25070e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 9.40698e+00 1.94142e-04 DD step 223779999 load imb.: force 21.4% Step Time Lambda 223780000 4475600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17036e+03 1.21407e+04 2.39535e+01 3.92330e+01 -9.00385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39621e+04 -1.50233e+04 -1.23650e+05 3.10416e+04 -9.26080e+04 Temperature Pressure (bar) Constr. rmsd 3.04025e+02 -1.49737e+02 2.02532e-04 DD step 223784999 load imb.: force 21.3% Step Time Lambda 223785000 4475700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93429e+03 1.16057e+04 2.56130e+01 5.46007e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38284e+04 -1.49151e+04 -1.23612e+05 3.09057e+04 -9.27064e+04 Temperature Pressure (bar) Constr. rmsd 3.02694e+02 -2.16166e+01 1.96321e-04 DD step 223789999 load imb.: force 23.1% Step Time Lambda 223790000 4475800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94603e+03 1.21407e+04 1.80142e+01 5.74281e+01 -8.93266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43633e+04 -1.51780e+04 -1.23706e+05 3.09466e+04 -9.27592e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 -1.01422e+02 1.90428e-04 DD step 223794999 load imb.: force 19.7% Step Time Lambda 223795000 4475900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89152e+03 1.20097e+04 1.05632e+01 6.20850e+01 -8.92387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35108e+04 -1.49272e+04 -1.22703e+05 3.05671e+04 -9.21358e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -3.19093e+01 2.01037e-04 DD step 223799999 load imb.: force 21.9% Step Time Lambda 223800000 4476000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12071e+03 1.18436e+04 1.61941e+01 6.44254e+01 -8.96219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33918e+04 -1.49486e+04 -1.22917e+05 3.10554e+04 -9.18620e+04 Temperature Pressure (bar) Constr. rmsd 3.04160e+02 -5.54420e+01 1.93268e-04 DD step 223804999 load imb.: force 23.6% Step Time Lambda 223805000 4476100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08558e+03 1.17394e+04 1.91774e+01 4.21797e+01 -8.94676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38838e+04 -1.50454e+04 -1.23510e+05 2.97938e+04 -9.37167e+04 Temperature Pressure (bar) Constr. rmsd 2.91803e+02 6.27811e+01 1.84714e-04 DD step 223809999 load imb.: force 22.4% Step Time Lambda 223810000 4476200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01346e+03 1.18411e+04 2.32818e+01 7.84954e+01 -8.90496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39970e+04 -1.50327e+04 -1.23123e+05 3.06061e+04 -9.25168e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 1.55405e+01 1.99428e-04 DD step 223814999 load imb.: force 21.1% Step Time Lambda 223815000 4476300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98770e+03 1.18219e+04 1.88249e+01 7.84941e+01 -8.93309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35675e+04 -1.49133e+04 -1.22905e+05 3.03542e+04 -9.25506e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 4.44211e+01 2.01684e-04 DD step 223819999 load imb.: force 20.8% Step Time Lambda 223820000 4476400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01408e+03 1.18599e+04 7.36010e+00 7.41815e+01 -8.94877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37102e+04 -1.50890e+04 -1.23331e+05 3.05827e+04 -9.27487e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 7.79520e+01 1.87964e-04 DD step 223824999 load imb.: force 22.4% Step Time Lambda 223825000 4476500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11407e+03 1.15850e+04 1.13079e+01 5.84647e+01 -9.00665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30013e+04 -1.48355e+04 -1.23134e+05 3.05192e+04 -9.26153e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 -7.40703e+01 1.88424e-04 DD step 223829999 load imb.: force 25.3% Step Time Lambda 223830000 4476600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09019e+03 1.18167e+04 2.17646e+01 6.83044e+01 -8.95311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37119e+04 -1.49945e+04 -1.23241e+05 3.03829e+04 -9.28576e+04 Temperature Pressure (bar) Constr. rmsd 2.97573e+02 4.63481e+01 1.99375e-04 DD step 223834999 load imb.: force 21.1% Step Time Lambda 223835000 4476700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14533e+03 1.19542e+04 1.72850e+01 7.26028e+01 -8.94044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38362e+04 -1.51222e+04 -1.23173e+05 3.06440e+04 -9.25292e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 3.20221e+01 2.00989e-04 DD step 223839999 load imb.: force 23.4% Step Time Lambda 223840000 4476800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15829e+03 1.21822e+04 8.60958e+00 5.33873e+01 -8.89339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45849e+04 -1.50473e+04 -1.23164e+05 3.07540e+04 -9.24095e+04 Temperature Pressure (bar) Constr. rmsd 3.01208e+02 -3.17564e+01 1.93663e-04 DD step 223844999 load imb.: force 24.6% Step Time Lambda 223845000 4476900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05452e+03 1.18063e+04 2.13877e+01 4.53579e+01 -8.94241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40300e+04 -1.49009e+04 -1.23427e+05 3.09382e+04 -9.24892e+04 Temperature Pressure (bar) Constr. rmsd 3.03012e+02 -3.39093e+01 2.05860e-04 DD step 223849999 load imb.: force 22.6% Step Time Lambda 223850000 4477000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99942e+03 1.20075e+04 9.04088e+00 4.79736e+01 -8.93446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43473e+04 -1.51559e+04 -1.23784e+05 3.05288e+04 -9.32552e+04 Temperature Pressure (bar) Constr. rmsd 2.99002e+02 3.87345e+01 1.89795e-04 DD step 223854999 load imb.: force 21.1% Step Time Lambda 223855000 4477100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09800e+03 1.18605e+04 9.93306e+00 5.07264e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40438e+04 -1.51261e+04 -1.23533e+05 3.02603e+04 -9.32727e+04 Temperature Pressure (bar) Constr. rmsd 2.96372e+02 -5.69053e+01 2.01567e-04 DD step 223859999 load imb.: force 22.0% Step Time Lambda 223860000 4477200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11579e+03 1.18453e+04 4.66064e+00 5.96238e+01 -8.91580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38102e+04 -1.51229e+04 -1.23066e+05 3.08802e+04 -9.21856e+04 Temperature Pressure (bar) Constr. rmsd 3.02444e+02 7.00812e+01 2.03304e-04 DD step 223864999 load imb.: force 21.8% Step Time Lambda 223865000 4477300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09669e+03 1.18961e+04 1.80105e+01 5.95348e+01 -8.91339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42863e+04 -1.50698e+04 -1.23420e+05 3.04550e+04 -9.29647e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 9.45021e+01 1.95824e-04 DD step 223869999 load imb.: force 26.6% Step Time Lambda 223870000 4477400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14429e+03 1.17950e+04 1.15564e+01 5.68642e+01 -8.96996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38425e+04 -1.48386e+04 -1.23373e+05 3.02017e+04 -9.31712e+04 Temperature Pressure (bar) Constr. rmsd 2.95799e+02 4.35571e+01 1.86776e-04 DD step 223874999 load imb.: force 22.6% Step Time Lambda 223875000 4477500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89306e+03 1.18552e+04 1.01055e+01 5.81156e+01 -8.99012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39070e+04 -1.50408e+04 -1.24033e+05 3.06473e+04 -9.33852e+04 Temperature Pressure (bar) Constr. rmsd 3.00163e+02 8.36991e+01 1.92385e-04 DD step 223879999 load imb.: force 20.8% Step Time Lambda 223880000 4477600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09433e+03 1.20182e+04 9.50544e+00 5.39551e+01 -8.88368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44485e+04 -1.51281e+04 -1.23237e+05 3.03471e+04 -9.28904e+04 Temperature Pressure (bar) Constr. rmsd 2.97222e+02 -3.10744e+00 1.99673e-04 DD step 223884999 load imb.: force 22.7% Step Time Lambda 223885000 4477700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18669e+03 1.22233e+04 1.11659e+01 5.71850e+01 -8.96780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43816e+04 -1.50931e+04 -1.23674e+05 3.10230e+04 -9.26512e+04 Temperature Pressure (bar) Constr. rmsd 3.03843e+02 -6.25791e+00 2.05911e-04 DD step 223889999 load imb.: force 23.3% Step Time Lambda 223890000 4477800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91310e+03 1.17503e+04 5.89269e+00 7.58383e+01 -8.94521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37410e+04 -1.49323e+04 -1.23380e+05 3.06195e+04 -9.27608e+04 Temperature Pressure (bar) Constr. rmsd 2.99890e+02 -3.03774e+01 1.88462e-04 DD step 223894999 load imb.: force 23.3% Step Time Lambda 223895000 4477900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95086e+03 1.20801e+04 1.31750e+01 6.50185e+01 -8.90238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41813e+04 -1.50524e+04 -1.23148e+05 3.06442e+04 -9.25043e+04 Temperature Pressure (bar) Constr. rmsd 3.00133e+02 3.11952e+01 2.05726e-04 DD step 223899999 load imb.: force 21.6% Step Time Lambda 223900000 4478000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08567e+03 1.19913e+04 1.64922e+01 3.55564e+01 -8.87482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40139e+04 -1.50326e+04 -1.22666e+05 3.07939e+04 -9.18718e+04 Temperature Pressure (bar) Constr. rmsd 3.01598e+02 -7.19900e+01 1.95344e-04 DD step 223904999 load imb.: force 23.9% Step Time Lambda 223905000 4478100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27972e+03 1.18912e+04 2.61770e+01 5.27796e+01 -8.90328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45979e+04 -1.51527e+04 -1.23534e+05 3.09106e+04 -9.26229e+04 Temperature Pressure (bar) Constr. rmsd 3.02742e+02 7.79261e+01 2.11708e-04 DD step 223909999 load imb.: force 23.9% Step Time Lambda 223910000 4478200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15311e+03 1.18260e+04 2.02853e+01 7.87469e+01 -8.90619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40105e+04 -1.49930e+04 -1.22987e+05 3.05397e+04 -9.24475e+04 Temperature Pressure (bar) Constr. rmsd 2.99109e+02 4.07566e+01 1.88472e-04 DD step 223914999 load imb.: force 22.8% Step Time Lambda 223915000 4478300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21229e+03 1.20378e+04 2.69190e+01 7.17783e+01 -8.86589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43274e+04 -1.52694e+04 -1.22907e+05 3.04069e+04 -9.25000e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 -4.30652e+01 1.89609e-04 DD step 223919999 load imb.: force 21.7% Step Time Lambda 223920000 4478400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21113e+03 1.19646e+04 1.81863e+01 8.83826e+01 -8.89284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38392e+04 -1.51858e+04 -1.22671e+05 3.06234e+04 -9.20477e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 2.29473e+01 1.89329e-04 DD step 223924999 load imb.: force 22.8% Step Time Lambda 223925000 4478500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05913e+03 1.16417e+04 1.92168e+01 6.10066e+01 -8.94973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35045e+04 -1.49003e+04 -1.23121e+05 3.05948e+04 -9.25261e+04 Temperature Pressure (bar) Constr. rmsd 2.99649e+02 -5.58959e+01 1.97527e-04 DD step 223929999 load imb.: force 24.1% Step Time Lambda 223930000 4478600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89448e+03 1.20115e+04 1.26750e+01 6.68494e+01 -8.85963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37898e+04 -1.51328e+04 -1.22533e+05 2.99726e+04 -9.25608e+04 Temperature Pressure (bar) Constr. rmsd 2.93555e+02 -1.53982e+01 1.91136e-04 DD step 223934999 load imb.: force 21.9% Step Time Lambda 223935000 4478700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16737e+03 1.21217e+04 2.10090e+01 6.67534e+01 -8.90807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41145e+04 -1.51310e+04 -1.22949e+05 3.04284e+04 -9.25210e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 -5.07218e+01 1.83989e-04 DD step 223939999 load imb.: force 21.5% Step Time Lambda 223940000 4478800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11019e+03 1.17826e+04 2.33160e+01 5.54980e+01 -8.90518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39767e+04 -1.49964e+04 -1.23053e+05 3.08835e+04 -9.21698e+04 Temperature Pressure (bar) Constr. rmsd 3.02477e+02 4.00599e+00 2.11988e-04 DD step 223944999 load imb.: force 22.4% Step Time Lambda 223945000 4478900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10322e+03 1.23058e+04 2.04614e+01 6.13525e+01 -8.89667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44068e+04 -1.51928e+04 -1.23076e+05 3.01009e+04 -9.29746e+04 Temperature Pressure (bar) Constr. rmsd 2.94811e+02 8.44647e+01 1.92974e-04 DD step 223949999 load imb.: force 23.8% Step Time Lambda 223950000 4479000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88598e+03 1.20488e+04 4.17663e+01 5.13359e+01 -8.87437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37457e+04 -1.49968e+04 -1.22458e+05 3.09877e+04 -9.14706e+04 Temperature Pressure (bar) Constr. rmsd 3.03497e+02 -1.11461e+02 1.85945e-04 DD step 223954999 load imb.: force 23.0% Step Time Lambda 223955000 4479100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08847e+03 1.21032e+04 3.62137e+01 8.90608e+01 -8.87746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44232e+04 -1.51303e+04 -1.23011e+05 3.06452e+04 -9.23660e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 5.48295e+01 1.92545e-04 DD step 223959999 load imb.: force 21.0% Step Time Lambda 223960000 4479200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93006e+03 1.17368e+04 1.90042e+01 7.31193e+01 -8.88280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37856e+04 -1.49533e+04 -1.22808e+05 3.05784e+04 -9.22296e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 3.87476e+01 1.96576e-04 DD step 223964999 load imb.: force 21.5% Step Time Lambda 223965000 4479300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03425e+03 1.17646e+04 2.11738e+01 6.04205e+01 -8.94092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33521e+04 -1.49319e+04 -1.22813e+05 3.09353e+04 -9.18775e+04 Temperature Pressure (bar) Constr. rmsd 3.02984e+02 -3.72806e+01 2.03424e-04 DD step 223969999 load imb.: force 20.4% Step Time Lambda 223970000 4479400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20925e+03 1.18887e+04 1.98911e+01 4.63884e+01 -8.88248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37775e+04 -1.50606e+04 -1.22499e+05 3.07445e+04 -9.17541e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 5.46195e+01 1.97431e-04 DD step 223974999 load imb.: force 22.1% Step Time Lambda 223975000 4479500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10657e+03 1.18544e+04 1.63703e+01 4.09039e+01 -8.91874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40089e+04 -1.50154e+04 -1.23194e+05 3.08807e+04 -9.23129e+04 Temperature Pressure (bar) Constr. rmsd 3.02449e+02 -4.59075e+00 1.94585e-04 DD step 223979999 load imb.: force 22.6% Step Time Lambda 223980000 4479600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05929e+03 1.20541e+04 1.95390e+01 7.36388e+01 -8.94595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34277e+04 -1.50087e+04 -1.22689e+05 3.06435e+04 -9.20458e+04 Temperature Pressure (bar) Constr. rmsd 3.00126e+02 1.59253e+01 1.90967e-04 DD step 223984999 load imb.: force 24.2% Step Time Lambda 223985000 4479700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10623e+03 1.19835e+04 2.43934e+01 7.47531e+01 -8.97197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44958e+04 -1.50889e+04 -1.24116e+05 3.07335e+04 -9.33821e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 -8.12156e+00 1.91499e-04 DD step 223989999 load imb.: force 21.7% Step Time Lambda 223990000 4479800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09692e+03 1.17713e+04 3.09963e+01 3.88381e+01 -8.90636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43145e+04 -1.50085e+04 -1.23449e+05 3.05758e+04 -9.28728e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 7.14231e+01 2.08018e-04 DD step 223994999 load imb.: force 22.6% Step Time Lambda 223995000 4479900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06060e+03 1.19777e+04 2.49544e+01 4.48695e+01 -8.95289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39609e+04 -1.51560e+04 -1.23538e+05 3.05181e+04 -9.30197e+04 Temperature Pressure (bar) Constr. rmsd 2.98897e+02 -5.71320e+01 1.95003e-04 DD step 223999999 load imb.: force 23.5% Step Time Lambda 224000000 4480000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14459e+03 1.19409e+04 3.24755e+01 5.21402e+01 -8.93308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44322e+04 -1.51517e+04 -1.23745e+05 3.08452e+04 -9.28994e+04 Temperature Pressure (bar) Constr. rmsd 3.02101e+02 -8.09250e+00 2.00633e-04 DD step 224004999 load imb.: force 19.6% Step Time Lambda 224005000 4480100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16574e+03 1.18862e+04 1.22662e+01 7.39178e+01 -8.88173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38113e+04 -1.51318e+04 -1.22622e+05 3.08067e+04 -9.18156e+04 Temperature Pressure (bar) Constr. rmsd 3.01724e+02 -8.59872e+01 2.03300e-04 DD step 224009999 load imb.: force 22.8% Step Time Lambda 224010000 4480200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99033e+03 1.18864e+04 2.23947e+01 6.85039e+01 -8.88196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44254e+04 -1.51195e+04 -1.23397e+05 3.03513e+04 -9.30456e+04 Temperature Pressure (bar) Constr. rmsd 2.97264e+02 2.28287e+01 1.96343e-04 DD step 224014999 load imb.: force 21.7% Step Time Lambda 224015000 4480300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17885e+03 1.19341e+04 1.47468e+01 7.56500e+01 -8.95714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42096e+04 -1.50216e+04 -1.23599e+05 3.05915e+04 -9.30078e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 2.67936e+01 2.02117e-04 DD step 224019999 load imb.: force 18.7% Step Time Lambda 224020000 4480400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04823e+03 1.18650e+04 1.74356e+01 5.08313e+01 -8.93197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41092e+04 -1.49721e+04 -1.23419e+05 3.04992e+04 -9.29202e+04 Temperature Pressure (bar) Constr. rmsd 2.98713e+02 8.40169e+01 2.02171e-04 DD step 224024999 load imb.: force 20.7% Step Time Lambda 224025000 4480500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00950e+03 1.19469e+04 1.28149e+01 7.00653e+01 -8.91560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39061e+04 -1.49026e+04 -1.22925e+05 3.02626e+04 -9.26627e+04 Temperature Pressure (bar) Constr. rmsd 2.96395e+02 -9.22132e+01 1.94215e-04 DD step 224029999 load imb.: force 23.2% Step Time Lambda 224030000 4480600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83949e+03 1.21314e+04 1.48771e+01 4.83698e+01 -8.88017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48087e+04 -1.50565e+04 -1.23633e+05 3.07551e+04 -9.28776e+04 Temperature Pressure (bar) Constr. rmsd 3.01219e+02 4.69620e+01 2.00001e-04 DD step 224034999 load imb.: force 19.8% Step Time Lambda 224035000 4480700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04980e+03 1.17386e+04 1.39668e+01 6.07789e+01 -8.90764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35614e+04 -1.48612e+04 -1.22636e+05 3.04676e+04 -9.21681e+04 Temperature Pressure (bar) Constr. rmsd 2.98403e+02 -6.03206e+01 1.91805e-04 DD step 224039999 load imb.: force 22.6% Step Time Lambda 224040000 4480800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97307e+03 1.20452e+04 1.25204e+01 5.85915e+01 -8.98203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41711e+04 -1.50074e+04 -1.23909e+05 3.06040e+04 -9.33053e+04 Temperature Pressure (bar) Constr. rmsd 2.99739e+02 -5.80839e+01 2.01911e-04 DD step 224044999 load imb.: force 22.5% Step Time Lambda 224045000 4480900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08970e+03 1.19863e+04 1.69306e+01 5.89112e+01 -8.93612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41752e+04 -1.51269e+04 -1.23512e+05 3.09897e+04 -9.25218e+04 Temperature Pressure (bar) Constr. rmsd 3.03516e+02 8.05345e+01 2.06056e-04 DD step 224049999 load imb.: force 20.6% Step Time Lambda 224050000 4481000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07865e+03 1.16965e+04 2.29861e+01 6.71243e+01 -8.92248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33949e+04 -1.48699e+04 -1.22624e+05 3.04532e+04 -9.21711e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 1.44604e+01 2.05229e-04 DD step 224054999 load imb.: force 20.1% Step Time Lambda 224055000 4481100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08813e+03 1.18414e+04 1.81552e+01 4.97064e+01 -8.93164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33975e+04 -1.49325e+04 -1.22649e+05 3.07686e+04 -9.18803e+04 Temperature Pressure (bar) Constr. rmsd 3.01351e+02 1.01110e+02 1.95542e-04 DD step 224059999 load imb.: force 21.9% Step Time Lambda 224060000 4481200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82159e+03 1.15981e+04 2.09853e+01 5.88302e+01 -8.97063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29896e+04 -1.48198e+04 -1.23016e+05 3.07138e+04 -9.23024e+04 Temperature Pressure (bar) Constr. rmsd 3.00814e+02 -6.64421e+01 1.90735e-04 DD step 224064999 load imb.: force 24.2% Step Time Lambda 224065000 4481300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94042e+03 1.18596e+04 1.64018e+01 6.90548e+01 -8.99618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39440e+04 -1.48130e+04 -1.23833e+05 3.05109e+04 -9.33224e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -1.78613e+01 1.96669e-04 DD step 224069999 load imb.: force 24.0% Step Time Lambda 224070000 4481400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22055e+03 1.19557e+04 1.50604e+01 5.39161e+01 -8.89388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45080e+04 -1.52510e+04 -1.23453e+05 3.07835e+04 -9.26691e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 -7.96790e+01 1.96716e-04 DD step 224074999 load imb.: force 21.4% Step Time Lambda 224075000 4481500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12853e+03 1.15431e+04 2.91362e+01 4.98669e+01 -8.91945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31217e+04 -1.48040e+04 -1.22370e+05 3.04807e+04 -9.18889e+04 Temperature Pressure (bar) Constr. rmsd 2.98531e+02 3.21638e+01 1.88902e-04 DD step 224079999 load imb.: force 23.8% Step Time Lambda 224080000 4481600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10863e+03 1.16639e+04 2.62050e+01 5.56115e+01 -8.91486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38073e+04 -1.48604e+04 -1.22962e+05 3.08248e+04 -9.21373e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 7.11503e+01 1.94444e-04 DD step 224084999 load imb.: force 26.8% Step Time Lambda 224085000 4481700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.18176e+04 1.92581e+01 6.35764e+01 -8.87854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38681e+04 -1.51658e+04 -1.22894e+05 3.07318e+04 -9.21624e+04 Temperature Pressure (bar) Constr. rmsd 3.00990e+02 -6.86954e+01 1.95531e-04 DD step 224089999 load imb.: force 22.2% Step Time Lambda 224090000 4481800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94975e+03 1.19886e+04 1.58556e+01 6.18040e+01 -8.87300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39891e+04 -1.49368e+04 -1.22640e+05 3.10094e+04 -9.16305e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 9.41616e+01 1.93446e-04 DD step 224094999 load imb.: force 19.5% Step Time Lambda 224095000 4481900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97092e+03 1.18194e+04 1.72568e+01 6.58610e+01 -8.90058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35607e+04 -1.50953e+04 -1.22788e+05 3.04714e+04 -9.23171e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 4.73795e+01 2.00274e-04 DD step 224099999 load imb.: force 21.3% Step Time Lambda 224100000 4482000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07644e+03 1.17860e+04 2.07709e+01 4.51563e+01 -8.92078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36208e+04 -1.50352e+04 -1.22935e+05 3.05700e+04 -9.23655e+04 Temperature Pressure (bar) Constr. rmsd 2.99406e+02 -3.62647e+01 1.94854e-04 DD step 224104999 load imb.: force 18.7% Step Time Lambda 224105000 4482100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91512e+03 1.20204e+04 2.01619e+01 5.39229e+01 -8.91735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39228e+04 -1.50761e+04 -1.23163e+05 3.07730e+04 -9.23899e+04 Temperature Pressure (bar) Constr. rmsd 3.01394e+02 4.06142e+00 1.95178e-04 DD step 224109999 load imb.: force 21.2% Step Time Lambda 224110000 4482200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97481e+03 1.19192e+04 2.22328e+01 3.87092e+01 -8.91674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34614e+04 -1.48754e+04 -1.22549e+05 3.03231e+04 -9.22262e+04 Temperature Pressure (bar) Constr. rmsd 2.96988e+02 -9.90709e+00 2.04950e-04 DD step 224114999 load imb.: force 17.2% Step Time Lambda 224115000 4482300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17479e+03 1.19404e+04 1.49416e+01 5.82443e+01 -8.93058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37218e+04 -1.50021e+04 -1.22841e+05 3.10937e+04 -9.17476e+04 Temperature Pressure (bar) Constr. rmsd 3.04535e+02 -5.14726e+00 2.00575e-04 DD step 224119999 load imb.: force 24.7% Step Time Lambda 224120000 4482400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98212e+03 1.18211e+04 1.41145e+01 3.79785e+01 -8.89645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.50352e+04 -1.23408e+05 3.01799e+04 -9.32286e+04 Temperature Pressure (bar) Constr. rmsd 2.95585e+02 -5.57357e+00 1.90479e-04 DD step 224124999 load imb.: force 20.2% Step Time Lambda 224125000 4482500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18084e+03 1.21495e+04 2.73575e+01 6.49315e+01 -8.90196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47369e+04 -1.52410e+04 -1.23575e+05 3.05949e+04 -9.29799e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 5.63401e+01 2.08245e-04 Writing checkpoint, step 224125810 at Wed Apr 8 20:37:38 2015 DD step 224129999 load imb.: force 22.9% Step Time Lambda 224130000 4482600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22235e+03 1.20544e+04 1.43592e+01 4.71529e+01 -8.91068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45219e+04 -1.51183e+04 -1.23409e+05 3.04967e+04 -9.29120e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 4.57873e+01 1.91345e-04 DD step 224134999 load imb.: force 21.5% Step Time Lambda 224135000 4482700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08941e+03 1.17977e+04 1.53138e+01 5.46559e+01 -8.90977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45286e+04 -1.51395e+04 -1.23809e+05 3.05544e+04 -9.32545e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 2.73169e+01 2.00966e-04 DD step 224139999 load imb.: force 21.6% Step Time Lambda 224140000 4482800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04886e+03 1.17602e+04 1.96010e+01 4.53308e+01 -8.88015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41831e+04 -1.50034e+04 -1.23114e+05 3.08439e+04 -9.22701e+04 Temperature Pressure (bar) Constr. rmsd 3.02088e+02 2.29677e+01 1.99894e-04 DD step 224144999 load imb.: force 19.6% Step Time Lambda 224145000 4482900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09733e+03 1.22211e+04 2.39123e+01 6.91913e+01 -8.90197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43845e+04 -1.50910e+04 -1.23084e+05 3.08065e+04 -9.22772e+04 Temperature Pressure (bar) Constr. rmsd 3.01722e+02 1.28249e+02 2.08509e-04 DD step 224149999 load imb.: force 22.5% Step Time Lambda 224150000 4483000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02367e+03 1.18623e+04 3.00338e+01 5.33809e+01 -8.91844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39428e+04 -1.50240e+04 -1.23182e+05 3.05849e+04 -9.25969e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 -3.90310e+01 1.96933e-04 DD step 224154999 load imb.: force 22.0% Step Time Lambda 224155000 4483100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76106e+03 1.17718e+04 2.49679e+01 6.30631e+01 -8.88145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35722e+04 -1.48686e+04 -1.22634e+05 3.05907e+04 -9.20437e+04 Temperature Pressure (bar) Constr. rmsd 2.99609e+02 4.77467e-02 1.89145e-04 DD step 224159999 load imb.: force 22.7% Step Time Lambda 224160000 4483200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89797e+03 1.17627e+04 2.26659e+01 6.76049e+01 -8.91417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33165e+04 -1.48515e+04 -1.22559e+05 3.07141e+04 -9.18446e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -5.03911e+01 1.88132e-04 DD step 224164999 load imb.: force 23.6% Step Time Lambda 224165000 4483300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19033e+03 1.20929e+04 1.77260e+01 8.63264e+01 -8.95234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41530e+04 -1.51645e+04 -1.23454e+05 3.10210e+04 -9.24326e+04 Temperature Pressure (bar) Constr. rmsd 3.03823e+02 -2.65036e+01 2.00208e-04 DD step 224169999 load imb.: force 20.8% Step Time Lambda 224170000 4483400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15907e+03 1.20981e+04 1.44782e+01 6.69662e+01 -8.91172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44755e+04 -1.50043e+04 -1.23258e+05 3.06814e+04 -9.25770e+04 Temperature Pressure (bar) Constr. rmsd 3.00497e+02 -6.38823e+01 2.11005e-04 DD step 224174999 load imb.: force 20.4% Step Time Lambda 224175000 4483500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10234e+03 1.16871e+04 2.34042e+01 5.88959e+01 -8.87865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35806e+04 -1.49471e+04 -1.22442e+05 3.05308e+04 -9.19116e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 4.19017e+01 1.89407e-04 DD step 224179999 load imb.: force 20.8% Step Time Lambda 224180000 4483600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07813e+03 1.19719e+04 1.92836e+01 6.65521e+01 -8.92220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.51620e+04 -1.23311e+05 3.04848e+04 -9.28261e+04 Temperature Pressure (bar) Constr. rmsd 2.98571e+02 9.09058e+00 2.03014e-04 DD step 224184999 load imb.: force 22.9% Step Time Lambda 224185000 4483700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26282e+03 1.17430e+04 7.16774e+00 7.98854e+01 -8.87835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43363e+04 -1.51219e+04 -1.23149e+05 3.08421e+04 -9.23067e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 -2.35011e+01 2.07294e-04 DD step 224189999 load imb.: force 22.0% Step Time Lambda 224190000 4483800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07948e+03 1.19072e+04 2.75574e+01 6.95279e+01 -8.96341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41524e+04 -1.50991e+04 -1.23802e+05 3.12953e+04 -9.25066e+04 Temperature Pressure (bar) Constr. rmsd 3.06510e+02 -7.33254e+01 2.23007e-04 DD step 224194999 load imb.: force 21.8% Step Time Lambda 224195000 4483900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08645e+03 1.20244e+04 2.15261e+01 6.95600e+01 -8.89239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42943e+04 -1.50797e+04 -1.23096e+05 3.05874e+04 -9.25085e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -4.36987e+01 2.03392e-04 DD step 224199999 load imb.: force 22.3% Step Time Lambda 224200000 4484000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10583e+03 1.18071e+04 1.58209e+01 4.54000e+01 -8.90664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36537e+04 -1.48205e+04 -1.22566e+05 3.09161e+04 -9.16504e+04 Temperature Pressure (bar) Constr. rmsd 3.02796e+02 9.87500e+00 2.07081e-04 DD step 224204999 load imb.: force 22.2% Step Time Lambda 224205000 4484100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18346e+03 1.19254e+04 1.19490e+01 8.34877e+01 -8.94136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39204e+04 -1.50471e+04 -1.23177e+05 3.04808e+04 -9.26961e+04 Temperature Pressure (bar) Constr. rmsd 2.98532e+02 4.96808e+00 1.95585e-04 DD step 224209999 load imb.: force 20.9% Step Time Lambda 224210000 4484200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19189e+03 1.18035e+04 1.52493e+01 7.83679e+01 -8.95972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43534e+04 -1.50002e+04 -1.23862e+05 3.03907e+04 -9.34710e+04 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 1.07965e+02 1.93984e-04 DD step 224214999 load imb.: force 21.4% Step Time Lambda 224215000 4484300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04014e+03 1.19604e+04 1.51378e+01 4.82873e+01 -8.91788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37264e+04 -1.50868e+04 -1.22928e+05 3.11258e+04 -9.18022e+04 Temperature Pressure (bar) Constr. rmsd 3.04850e+02 9.48095e+01 1.99246e-04 DD step 224219999 load imb.: force 22.4% Step Time Lambda 224220000 4484400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94219e+03 1.18423e+04 2.37405e+01 7.10375e+01 -8.90013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32549e+04 -1.49579e+04 -1.22335e+05 3.05904e+04 -9.17445e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 -4.14402e+00 1.93124e-04 DD step 224224999 load imb.: force 22.7% Step Time Lambda 224225000 4484500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00243e+03 1.18033e+04 2.47379e+01 7.02012e+01 -8.88512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42427e+04 -1.50184e+04 -1.23212e+05 3.08406e+04 -9.23710e+04 Temperature Pressure (bar) Constr. rmsd 3.02056e+02 -5.20862e+00 1.97324e-04 DD step 224229999 load imb.: force 20.6% Step Time Lambda 224230000 4484600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02491e+03 1.16041e+04 1.69948e+01 3.96967e+01 -8.96606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32574e+04 -1.47653e+04 -1.22998e+05 3.10505e+04 -9.19471e+04 Temperature Pressure (bar) Constr. rmsd 3.04112e+02 -1.56717e+01 2.06047e-04 DD step 224234999 load imb.: force 19.9% Step Time Lambda 224235000 4484700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20298e+03 1.18293e+04 1.48647e+01 5.91211e+01 -8.89381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36336e+04 -1.50287e+04 -1.22494e+05 3.05063e+04 -9.19878e+04 Temperature Pressure (bar) Constr. rmsd 2.98782e+02 -3.88949e+01 1.99958e-04 DD step 224239999 load imb.: force 20.4% Step Time Lambda 224240000 4484800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91783e+03 1.20326e+04 2.17360e+01 5.55054e+01 -8.95024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43594e+04 -1.48715e+04 -1.23706e+05 3.06275e+04 -9.30782e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 1.62937e+01 1.98711e-04 DD step 224244999 load imb.: force 21.8% Step Time Lambda 224245000 4484900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00932e+03 1.22039e+04 1.15780e+01 6.37340e+01 -8.86423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39445e+04 -1.50906e+04 -1.22389e+05 3.10099e+04 -9.13789e+04 Temperature Pressure (bar) Constr. rmsd 3.03714e+02 -1.07039e+02 2.03871e-04 DD step 224249999 load imb.: force 22.3% Step Time Lambda 224250000 4485000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07154e+03 1.17257e+04 2.33468e+01 6.94652e+01 -8.95287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33782e+04 -1.48468e+04 -1.22864e+05 3.02939e+04 -9.25697e+04 Temperature Pressure (bar) Constr. rmsd 2.96702e+02 2.23800e+01 1.82929e-04 DD step 224254999 load imb.: force 21.1% Step Time Lambda 224255000 4485100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96773e+03 1.20139e+04 4.97258e+00 6.24527e+01 -8.96205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36748e+04 -1.50704e+04 -1.23317e+05 3.08973e+04 -9.24193e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 -1.06440e+02 1.96726e-04 DD step 224259999 load imb.: force 25.1% Step Time Lambda 224260000 4485200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93119e+03 1.17460e+04 1.38913e+01 4.60786e+01 -8.92624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31667e+04 -1.49128e+04 -1.22605e+05 3.02418e+04 -9.23630e+04 Temperature Pressure (bar) Constr. rmsd 2.96192e+02 -8.09929e+00 1.83794e-04 DD step 224264999 load imb.: force 20.3% Step Time Lambda 224265000 4485300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07181e+03 1.19089e+04 1.11172e+01 3.98986e+01 -8.95036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35633e+04 -1.51017e+04 -1.23137e+05 3.10212e+04 -9.21158e+04 Temperature Pressure (bar) Constr. rmsd 3.03825e+02 -5.47508e+01 1.95200e-04 DD step 224269999 load imb.: force 20.7% Step Time Lambda 224270000 4485400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06095e+03 1.20615e+04 2.23185e+01 5.32210e+01 -8.92717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37737e+04 -1.51883e+04 -1.23036e+05 3.08110e+04 -9.22246e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 2.38959e+01 1.88840e-04 DD step 224274999 load imb.: force 22.8% Step Time Lambda 224275000 4485500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85095e+03 1.19291e+04 3.11533e+01 3.82594e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41148e+04 -1.50803e+04 -1.23802e+05 3.10940e+04 -9.27083e+04 Temperature Pressure (bar) Constr. rmsd 3.04538e+02 3.66789e+01 2.07215e-04 DD step 224279999 load imb.: force 20.9% Step Time Lambda 224280000 4485600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07550e+03 1.20213e+04 1.93015e+01 4.47398e+01 -8.95777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43662e+04 -1.49555e+04 -1.23739e+05 3.08339e+04 -9.29047e+04 Temperature Pressure (bar) Constr. rmsd 3.01990e+02 2.32588e+01 2.03309e-04 DD step 224284999 load imb.: force 26.7% Step Time Lambda 224285000 4485700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91913e+03 1.21498e+04 1.47496e+01 5.14202e+01 -8.89330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45949e+04 -1.50428e+04 -1.23436e+05 3.06611e+04 -9.27745e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -6.74022e+01 2.05744e-04 DD step 224289999 load imb.: force 26.7% Step Time Lambda 224290000 4485800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18675e+03 1.20467e+04 3.91309e+01 5.52993e+01 -8.95086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38235e+04 -1.50540e+04 -1.23058e+05 3.05657e+04 -9.24925e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 -7.37610e+00 1.86065e-04 DD step 224294999 load imb.: force 22.3% Step Time Lambda 224295000 4485900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05782e+03 1.17523e+04 2.46673e+01 5.51184e+01 -8.93553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38442e+04 -1.50003e+04 -1.23310e+05 3.05684e+04 -9.27415e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 5.41194e+01 1.94641e-04 DD step 224299999 load imb.: force 20.4% Step Time Lambda 224300000 4486000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98331e+03 1.16239e+04 2.74340e+01 6.47382e+01 -8.90937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32245e+04 -1.48419e+04 -1.22461e+05 3.05031e+04 -9.19576e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 1.89339e+01 1.96872e-04 DD step 224304999 load imb.: force 19.5% Step Time Lambda 224305000 4486100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95619e+03 1.18159e+04 1.41187e+01 4.79490e+01 -8.92812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43342e+04 -1.49413e+04 -1.23722e+05 3.08770e+04 -9.28455e+04 Temperature Pressure (bar) Constr. rmsd 3.02412e+02 2.97978e+01 1.96495e-04 DD step 224309999 load imb.: force 23.1% Step Time Lambda 224310000 4486200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00364e+03 1.21779e+04 1.53889e+01 6.42942e+01 -8.94696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42928e+04 -1.51197e+04 -1.23621e+05 3.10620e+04 -9.25590e+04 Temperature Pressure (bar) Constr. rmsd 3.04224e+02 -8.08152e+01 1.86611e-04 DD step 224314999 load imb.: force 20.4% Step Time Lambda 224315000 4486300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93890e+03 1.17477e+04 1.64165e+01 7.29344e+01 -8.89823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37413e+04 -1.48909e+04 -1.22839e+05 3.06099e+04 -9.22287e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 -1.79687e+01 1.88572e-04 DD step 224319999 load imb.: force 19.5% Step Time Lambda 224320000 4486400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08611e+03 1.20082e+04 1.62160e+01 4.68075e+01 -8.92225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43686e+04 -1.50236e+04 -1.23457e+05 3.08087e+04 -9.26487e+04 Temperature Pressure (bar) Constr. rmsd 3.01744e+02 -2.39896e+01 1.96237e-04 DD step 224324999 load imb.: force 22.3% Step Time Lambda 224325000 4486500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09009e+03 1.21595e+04 2.63708e+01 7.73507e+01 -8.93488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41679e+04 -1.50827e+04 -1.23246e+05 3.07321e+04 -9.25141e+04 Temperature Pressure (bar) Constr. rmsd 3.00993e+02 -5.25168e+01 2.04928e-04 DD step 224329999 load imb.: force 20.1% Step Time Lambda 224330000 4486600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23890e+03 1.18187e+04 1.87374e+01 4.42243e+01 -8.97581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40150e+04 -1.51457e+04 -1.23798e+05 3.07577e+04 -9.30407e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 5.47325e+01 1.93679e-04 DD step 224334999 load imb.: force 20.6% Step Time Lambda 224335000 4486700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26913e+03 1.17217e+04 1.14526e+01 5.78791e+01 -8.88099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35596e+04 -1.49060e+04 -1.22215e+05 3.07781e+04 -9.14374e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 9.37678e+01 1.97851e-04 DD step 224339999 load imb.: force 22.5% Step Time Lambda 224340000 4486800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03124e+03 1.19490e+04 1.43302e+01 5.98050e+01 -8.86254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40186e+04 -1.49164e+04 -1.22506e+05 3.03805e+04 -9.21255e+04 Temperature Pressure (bar) Constr. rmsd 2.97550e+02 -3.69378e+01 1.92309e-04 DD step 224344999 load imb.: force 24.7% Step Time Lambda 224345000 4486900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12240e+03 1.21176e+04 1.11992e+01 8.39232e+01 -8.92400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41501e+04 -1.51639e+04 -1.23219e+05 3.07482e+04 -9.24707e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 1.62257e+01 1.87889e-04 DD step 224349999 load imb.: force 22.7% Step Time Lambda 224350000 4487000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00897e+03 1.19720e+04 1.62850e+01 5.15818e+01 -8.90724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37531e+04 -1.51266e+04 -1.22903e+05 3.06483e+04 -9.22550e+04 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 3.72634e+01 2.12117e-04 DD step 224354999 load imb.: force 24.0% Step Time Lambda 224355000 4487100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02445e+03 1.21142e+04 1.83239e+01 5.89572e+01 -8.89428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40315e+04 -1.51412e+04 -1.22900e+05 3.06918e+04 -9.22078e+04 Temperature Pressure (bar) Constr. rmsd 3.00599e+02 1.45738e+01 1.89729e-04 DD step 224359999 load imb.: force 27.3% Step Time Lambda 224360000 4487200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20828e+03 1.20974e+04 1.77394e+01 3.71358e+01 -8.92524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43871e+04 -1.52896e+04 -1.23568e+05 3.03722e+04 -9.31963e+04 Temperature Pressure (bar) Constr. rmsd 2.97469e+02 -2.70218e+01 1.94901e-04 DD step 224364999 load imb.: force 20.0% Step Time Lambda 224365000 4487300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16569e+03 1.20449e+04 1.12022e+01 8.12619e+01 -8.95455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44551e+04 -1.52019e+04 -1.23899e+05 3.06255e+04 -9.32738e+04 Temperature Pressure (bar) Constr. rmsd 2.99950e+02 -2.70096e+01 1.96097e-04 DD step 224369999 load imb.: force 24.3% Step Time Lambda 224370000 4487400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03401e+03 1.18755e+04 1.58933e+01 5.69722e+01 -8.90251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46384e+04 -1.50674e+04 -1.23748e+05 3.08079e+04 -9.29405e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 1.68667e+02 2.07177e-04 DD step 224374999 load imb.: force 24.1% Step Time Lambda 224375000 4487500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15265e+03 1.19097e+04 1.96470e+01 5.93468e+01 -8.88609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38750e+04 -1.49413e+04 -1.22536e+05 3.05406e+04 -9.19953e+04 Temperature Pressure (bar) Constr. rmsd 2.99118e+02 -4.87127e+01 1.92491e-04 DD step 224379999 load imb.: force 20.0% Step Time Lambda 224380000 4487600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89108e+03 1.20644e+04 1.70917e+01 5.94156e+01 -8.99757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38456e+04 -1.50931e+04 -1.23882e+05 3.02862e+04 -9.35963e+04 Temperature Pressure (bar) Constr. rmsd 2.96626e+02 8.97752e+01 1.96741e-04 DD step 224384999 load imb.: force 23.5% Step Time Lambda 224385000 4487700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01193e+03 1.18968e+04 1.22618e+01 6.55804e+01 -8.93573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40223e+04 -1.50603e+04 -1.23453e+05 3.10501e+04 -9.24033e+04 Temperature Pressure (bar) Constr. rmsd 3.04108e+02 3.17790e+01 2.01675e-04 DD step 224389999 load imb.: force 20.9% Step Time Lambda 224390000 4487800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05405e+03 1.18867e+04 1.19941e+01 6.16487e+01 -8.97953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33755e+04 -1.51123e+04 -1.23269e+05 3.04661e+04 -9.28025e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 4.16029e+01 2.07266e-04 DD step 224394999 load imb.: force 24.4% Step Time Lambda 224395000 4487900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96813e+03 1.18871e+04 1.85532e+01 5.81309e+01 -8.89101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36600e+04 -1.49171e+04 -1.22555e+05 3.09001e+04 -9.16553e+04 Temperature Pressure (bar) Constr. rmsd 3.02639e+02 2.06369e+01 2.01930e-04 DD step 224399999 load imb.: force 23.6% Step Time Lambda 224400000 4488000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99617e+03 1.18029e+04 6.10073e+00 5.68455e+01 -8.90927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36080e+04 -1.49685e+04 -1.22807e+05 3.06892e+04 -9.21179e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 5.10974e+01 1.94413e-04 DD step 224404999 load imb.: force 23.4% Step Time Lambda 224405000 4488100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05745e+03 1.17779e+04 1.86434e+01 5.20521e+01 -8.94578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40934e+04 -1.50809e+04 -1.23726e+05 3.02048e+04 -9.35211e+04 Temperature Pressure (bar) Constr. rmsd 2.95829e+02 4.75436e+01 1.93589e-04 DD step 224409999 load imb.: force 20.0% Step Time Lambda 224410000 4488200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09662e+03 1.20135e+04 1.73861e+01 6.54437e+01 -8.91814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40453e+04 -1.50226e+04 -1.23056e+05 3.08253e+04 -9.22310e+04 Temperature Pressure (bar) Constr. rmsd 3.01906e+02 1.45958e+02 2.10247e-04 DD step 224414999 load imb.: force 22.8% Step Time Lambda 224415000 4488300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21743e+03 1.19000e+04 1.81155e+01 6.86423e+01 -8.92084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37050e+04 -1.51594e+04 -1.22869e+05 3.02768e+04 -9.25918e+04 Temperature Pressure (bar) Constr. rmsd 2.96534e+02 9.34763e+00 1.88208e-04 DD step 224419999 load imb.: force 19.6% Step Time Lambda 224420000 4488400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09345e+03 1.20224e+04 1.09903e+01 5.57933e+01 -8.88537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40795e+04 -1.51225e+04 -1.22873e+05 3.03925e+04 -9.24806e+04 Temperature Pressure (bar) Constr. rmsd 2.97668e+02 4.36721e+01 1.94782e-04 DD step 224424999 load imb.: force 23.9% Step Time Lambda 224425000 4488500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18465e+03 1.18673e+04 1.90240e+01 5.18426e+01 -8.93644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41023e+04 -1.50421e+04 -1.23386e+05 3.13363e+04 -9.20496e+04 Temperature Pressure (bar) Constr. rmsd 3.06911e+02 3.52290e+01 1.97504e-04 DD step 224429999 load imb.: force 22.7% Step Time Lambda 224430000 4488600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99623e+03 1.20828e+04 3.29946e+01 5.41871e+01 -9.00554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33362e+04 -1.50750e+04 -1.23301e+05 3.05453e+04 -9.27552e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -6.57268e+01 1.94173e-04 DD step 224434999 load imb.: force 20.4% Step Time Lambda 224435000 4488700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98925e+03 1.20651e+04 1.59567e+01 6.51638e+01 -8.96052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46033e+04 -1.52261e+04 -1.24299e+05 3.08153e+04 -9.34838e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 -1.63884e+01 1.96997e-04 DD step 224439999 load imb.: force 24.1% Step Time Lambda 224440000 4488800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91291e+03 1.17627e+04 3.67977e+01 4.29923e+01 -8.87615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35672e+04 -1.49443e+04 -1.22518e+05 3.08072e+04 -9.17104e+04 Temperature Pressure (bar) Constr. rmsd 3.01729e+02 7.45247e+00 2.09762e-04 DD step 224444999 load imb.: force 21.1% Step Time Lambda 224445000 4488900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11184e+03 1.19232e+04 3.44132e+01 6.44288e+01 -8.97692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39808e+04 -1.51809e+04 -1.23797e+05 3.07508e+04 -9.30462e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -6.40431e+00 1.89965e-04 DD step 224449999 load imb.: force 19.5% Step Time Lambda 224450000 4489000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98860e+03 1.18572e+04 1.94972e+01 4.58979e+01 -8.95164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37722e+04 -1.49745e+04 -1.23352e+05 3.04593e+04 -9.28927e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 1.61578e-02 1.93319e-04 DD step 224454999 load imb.: force 19.2% Step Time Lambda 224455000 4489100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07663e+03 1.18041e+04 1.09460e+01 3.95927e+01 -8.92826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38039e+04 -1.50347e+04 -1.23190e+05 3.06488e+04 -9.25411e+04 Temperature Pressure (bar) Constr. rmsd 3.00178e+02 -1.67109e+01 2.06505e-04 DD step 224459999 load imb.: force 23.3% Step Time Lambda 224460000 4489200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19044e+03 1.18581e+04 2.42976e+01 5.37625e+01 -8.96597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39899e+04 -1.51607e+04 -1.23684e+05 3.01450e+04 -9.35385e+04 Temperature Pressure (bar) Constr. rmsd 2.95244e+02 -1.91019e+01 2.02884e-04 DD step 224464999 load imb.: force 23.6% Step Time Lambda 224465000 4489300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10885e+03 1.18315e+04 1.99315e+01 4.61355e+01 -8.95063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36171e+04 -1.50031e+04 -1.23120e+05 3.10957e+04 -9.20243e+04 Temperature Pressure (bar) Constr. rmsd 3.04555e+02 -6.59810e+01 2.16498e-04 DD step 224469999 load imb.: force 23.7% Step Time Lambda 224470000 4489400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92670e+03 1.18555e+04 2.46199e+01 7.27812e+01 -8.90062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41783e+04 -1.49172e+04 -1.23222e+05 3.07516e+04 -9.24705e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 4.60358e+00 2.00299e-04 DD step 224474999 load imb.: force 22.7% Step Time Lambda 224475000 4489500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05222e+03 1.19659e+04 2.38010e+01 5.34514e+01 -8.93785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38217e+04 -1.50303e+04 -1.23135e+05 3.07584e+04 -9.23767e+04 Temperature Pressure (bar) Constr. rmsd 3.01251e+02 1.38856e+01 1.93477e-04 DD step 224479999 load imb.: force 21.5% Step Time Lambda 224480000 4489600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05212e+03 1.17404e+04 2.23690e+01 6.59769e+01 -8.93725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34808e+04 -1.49010e+04 -1.22873e+05 3.00492e+04 -9.28241e+04 Temperature Pressure (bar) Constr. rmsd 2.94305e+02 3.85586e+01 1.80793e-04 DD step 224484999 load imb.: force 24.9% Step Time Lambda 224485000 4489700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97718e+03 1.19459e+04 1.18778e+01 4.12572e+01 -8.96705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32265e+04 -1.50117e+04 -1.22932e+05 3.04389e+04 -9.24935e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 -4.51908e+01 1.95847e-04 DD step 224489999 load imb.: force 26.7% Step Time Lambda 224490000 4489800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01443e+03 1.18372e+04 1.69611e+01 6.60136e+01 -8.94393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39095e+04 -1.49230e+04 -1.23337e+05 3.07760e+04 -9.25612e+04 Temperature Pressure (bar) Constr. rmsd 3.01424e+02 -7.30305e+01 1.91985e-04 DD step 224494999 load imb.: force 21.9% Step Time Lambda 224495000 4489900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18392e+03 1.20890e+04 2.17243e+01 8.58308e+01 -8.97865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38437e+04 -1.51609e+04 -1.23411e+05 3.02943e+04 -9.31163e+04 Temperature Pressure (bar) Constr. rmsd 2.96706e+02 -7.02397e+01 1.96161e-04 DD step 224499999 load imb.: force 20.0% Step Time Lambda 224500000 4490000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15949e+03 1.17702e+04 1.33849e+01 6.95436e+01 -8.95324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38806e+04 -1.50072e+04 -1.23408e+05 3.05592e+04 -9.28483e+04 Temperature Pressure (bar) Constr. rmsd 2.99300e+02 1.20777e+02 2.12513e-04 DD step 224504999 load imb.: force 17.8% Step Time Lambda 224505000 4490100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20388e+03 1.21315e+04 2.64401e+01 7.35185e+01 -8.94267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43882e+04 -1.51626e+04 -1.23542e+05 3.05424e+04 -9.29998e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 6.09730e+01 1.92399e-04 DD step 224509999 load imb.: force 21.7% Step Time Lambda 224510000 4490200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07573e+03 1.19063e+04 2.05264e+01 6.77464e+01 -8.90417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.50177e+04 -1.22781e+05 3.08681e+04 -9.19134e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 5.28049e+01 1.95984e-04 DD step 224514999 load imb.: force 20.8% Step Time Lambda 224515000 4490300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10503e+03 1.18652e+04 2.47477e+01 4.44836e+01 -8.96647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38473e+04 -1.50638e+04 -1.23536e+05 3.07030e+04 -9.28334e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 -3.78988e+01 2.02035e-04 DD step 224519999 load imb.: force 20.6% Step Time Lambda 224520000 4490400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15971e+03 1.19051e+04 1.05075e+01 6.99840e+01 -9.01750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40443e+04 -1.49064e+04 -1.23980e+05 3.10867e+04 -9.28936e+04 Temperature Pressure (bar) Constr. rmsd 3.04467e+02 1.09364e+02 2.02304e-04 DD step 224524999 load imb.: force 20.5% Step Time Lambda 224525000 4490500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03084e+03 1.20329e+04 8.43567e+00 5.91883e+01 -8.92425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45516e+04 -1.51132e+04 -1.23776e+05 3.08636e+04 -9.29123e+04 Temperature Pressure (bar) Constr. rmsd 3.02281e+02 -4.22211e+01 1.95351e-04 DD step 224529999 load imb.: force 22.3% Step Time Lambda 224530000 4490600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07178e+03 1.18437e+04 1.46187e+01 6.17231e+01 -8.95843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37772e+04 -1.49216e+04 -1.23291e+05 3.02247e+04 -9.30667e+04 Temperature Pressure (bar) Constr. rmsd 2.96024e+02 -9.37189e+01 1.94811e-04 DD step 224534999 load imb.: force 21.4% Step Time Lambda 224535000 4490700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03189e+03 1.19025e+04 3.12082e+01 7.30700e+01 -8.91464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38070e+04 -1.51486e+04 -1.23063e+05 3.02473e+04 -9.28160e+04 Temperature Pressure (bar) Constr. rmsd 2.96246e+02 -1.45504e+01 1.84943e-04 DD step 224539999 load imb.: force 23.6% Step Time Lambda 224540000 4490800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07474e+03 1.16120e+04 1.86951e+01 3.99093e+01 -8.96201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34166e+04 -1.48661e+04 -1.23157e+05 3.02244e+04 -9.29330e+04 Temperature Pressure (bar) Constr. rmsd 2.96021e+02 4.12812e+01 1.92943e-04 DD step 224544999 load imb.: force 22.2% Step Time Lambda 224545000 4490900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24988e+03 1.19142e+04 2.26458e+01 4.56977e+01 -8.98404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38567e+04 -1.49459e+04 -1.23411e+05 3.06977e+04 -9.27128e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 -1.08195e+01 1.92422e-04 DD step 224549999 load imb.: force 29.1% Step Time Lambda 224550000 4491000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10020e+03 1.21367e+04 1.67089e+01 5.11933e+01 -8.87578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42932e+04 -1.51560e+04 -1.22902e+05 3.04485e+04 -9.24536e+04 Temperature Pressure (bar) Constr. rmsd 2.98216e+02 4.71629e+01 2.06629e-04 DD step 224554999 load imb.: force 23.9% Step Time Lambda 224555000 4491100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09302e+03 1.17904e+04 1.22740e+01 5.44170e+01 -8.91729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43128e+04 -1.50662e+04 -1.23602e+05 3.04793e+04 -9.31224e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 2.63466e+01 1.91807e-04 DD step 224559999 load imb.: force 24.6% Step Time Lambda 224560000 4491200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10523e+03 1.19555e+04 1.01326e+01 3.70611e+01 -8.90026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40076e+04 -1.50800e+04 -1.22982e+05 2.99103e+04 -9.30719e+04 Temperature Pressure (bar) Constr. rmsd 2.92944e+02 -7.76266e+01 1.86717e-04 DD step 224564999 load imb.: force 20.2% Step Time Lambda 224565000 4491300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21467e+03 1.19419e+04 2.43965e+01 5.19399e+01 -8.92735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41407e+04 -1.50927e+04 -1.23274e+05 3.08647e+04 -9.24093e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 -5.08012e+01 1.87828e-04 DD step 224569999 load imb.: force 22.8% Step Time Lambda 224570000 4491400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93540e+03 1.18033e+04 3.07491e+01 4.77004e+01 -8.96163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36234e+04 -1.49902e+04 -1.23413e+05 3.05353e+04 -9.28775e+04 Temperature Pressure (bar) Constr. rmsd 2.99066e+02 -1.38151e+01 2.05113e-04 DD step 224574999 load imb.: force 19.7% Step Time Lambda 224575000 4491500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13655e+03 1.19546e+04 8.75996e+00 5.61358e+01 -8.93822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41764e+04 -1.51162e+04 -1.23519e+05 3.05054e+04 -9.30134e+04 Temperature Pressure (bar) Constr. rmsd 2.98773e+02 5.61169e+00 1.90139e-04 DD step 224579999 load imb.: force 23.1% Step Time Lambda 224580000 4491600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08687e+03 1.21975e+04 2.65766e+01 5.62075e+01 -8.96990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44404e+04 -1.50980e+04 -1.23870e+05 3.06415e+04 -9.32288e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 -1.51585e+01 1.97493e-04 Writing checkpoint, step 224582720 at Wed Apr 8 20:52:38 2015 DD step 224584999 load imb.: force 20.5% Step Time Lambda 224585000 4491700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08018e+03 1.18447e+04 3.17549e+01 6.88670e+01 -8.92782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39071e+04 -1.49788e+04 -1.23139e+05 3.01455e+04 -9.29932e+04 Temperature Pressure (bar) Constr. rmsd 2.95248e+02 2.20205e+01 1.92433e-04 DD step 224589999 load imb.: force 22.8% Step Time Lambda 224590000 4491800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12319e+03 1.20342e+04 2.50132e+01 4.91169e+01 -8.89509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43997e+04 -1.50770e+04 -1.23196e+05 3.07362e+04 -9.24599e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 4.50991e+01 1.85339e-04 DD step 224594999 load imb.: force 20.2% Step Time Lambda 224595000 4491900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12548e+03 1.20357e+04 1.96341e+01 1.01390e+02 -8.92970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40499e+04 -1.50806e+04 -1.23145e+05 3.06153e+04 -9.25300e+04 Temperature Pressure (bar) Constr. rmsd 2.99850e+02 -2.95211e+01 1.95963e-04 DD step 224599999 load imb.: force 22.6% Step Time Lambda 224600000 4492000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04791e+03 1.17477e+04 1.05209e+01 5.60082e+01 -8.94940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37256e+04 -1.49771e+04 -1.23335e+05 3.02303e+04 -9.31042e+04 Temperature Pressure (bar) Constr. rmsd 2.96079e+02 3.65321e+01 2.03784e-04 DD step 224604999 load imb.: force 21.3% Step Time Lambda 224605000 4492100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09746e+03 1.19239e+04 1.47329e+01 5.96122e+01 -8.94330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46283e+04 -1.50664e+04 -1.24032e+05 3.07017e+04 -9.33302e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 1.12199e+02 2.02842e-04 DD step 224609999 load imb.: force 21.9% Step Time Lambda 224610000 4492200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10995e+03 1.16760e+04 2.19553e+01 5.40470e+01 -8.87770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37854e+04 -1.49599e+04 -1.22660e+05 3.04433e+04 -9.22171e+04 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 5.97088e+00 1.94987e-04 DD step 224614999 load imb.: force 23.3% Step Time Lambda 224615000 4492300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19514e+03 1.19141e+04 1.62706e+01 7.08760e+01 -8.91278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46121e+04 -1.50268e+04 -1.23570e+05 3.09732e+04 -9.25971e+04 Temperature Pressure (bar) Constr. rmsd 3.03355e+02 3.76226e+01 1.92123e-04 DD step 224619999 load imb.: force 22.7% Step Time Lambda 224620000 4492400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96262e+03 1.20831e+04 1.92756e+01 5.59572e+01 -8.94539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43307e+04 -1.52396e+04 -1.23903e+05 3.04402e+04 -9.34630e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 -4.32452e+01 1.97975e-04 DD step 224624999 load imb.: force 20.9% Step Time Lambda 224625000 4492500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08334e+03 1.18181e+04 2.21244e+01 6.05313e+01 -8.96169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37578e+04 -1.50499e+04 -1.23441e+05 3.05773e+04 -9.28633e+04 Temperature Pressure (bar) Constr. rmsd 2.99477e+02 -3.80997e+01 1.97926e-04 DD step 224629999 load imb.: force 22.7% Step Time Lambda 224630000 4492600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09693e+03 1.18312e+04 1.92932e+01 5.39333e+01 -8.95977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42781e+04 -1.48591e+04 -1.23733e+05 3.04507e+04 -9.32828e+04 Temperature Pressure (bar) Constr. rmsd 2.98237e+02 -3.04822e+01 1.97665e-04 DD step 224634999 load imb.: force 22.4% Step Time Lambda 224635000 4492700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96008e+03 1.19914e+04 4.57971e+00 6.60790e+01 -8.90089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.50970e+04 -1.23513e+05 3.02354e+04 -9.32774e+04 Temperature Pressure (bar) Constr. rmsd 2.96129e+02 1.86465e+01 1.91744e-04 DD step 224639999 load imb.: force 23.6% Step Time Lambda 224640000 4492800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02558e+03 1.22621e+04 1.38784e+01 5.80401e+01 -8.91254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42218e+04 -1.50706e+04 -1.23058e+05 3.07786e+04 -9.22796e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 -6.01143e+01 1.96316e-04 DD step 224644999 load imb.: force 22.9% Step Time Lambda 224645000 4492900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01749e+03 1.17959e+04 1.55527e+01 4.18075e+01 -8.95272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37358e+04 -1.49775e+04 -1.23370e+05 3.02310e+04 -9.31387e+04 Temperature Pressure (bar) Constr. rmsd 2.96086e+02 8.70803e+01 2.00515e-04 DD step 224649999 load imb.: force 20.7% Step Time Lambda 224650000 4493000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03822e+03 1.17708e+04 1.61191e+01 6.19653e+01 -8.86995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36306e+04 -1.48660e+04 -1.22309e+05 3.01025e+04 -9.22065e+04 Temperature Pressure (bar) Constr. rmsd 2.94827e+02 2.51937e+01 2.01333e-04 DD step 224654999 load imb.: force 20.2% Step Time Lambda 224655000 4493100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11267e+03 1.19428e+04 1.11677e+01 5.38818e+01 -8.95366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35774e+04 -1.49146e+04 -1.22908e+05 3.14182e+04 -9.14898e+04 Temperature Pressure (bar) Constr. rmsd 3.07713e+02 3.78879e+01 2.10020e-04 DD step 224659999 load imb.: force 21.2% Step Time Lambda 224660000 4493200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95545e+03 1.20241e+04 1.94386e+01 3.21029e+01 -8.92223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42941e+04 -1.50942e+04 -1.23579e+05 3.03937e+04 -9.31857e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 -2.51170e+01 2.10356e-04 DD step 224664999 load imb.: force 21.6% Step Time Lambda 224665000 4493300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03864e+03 1.20370e+04 2.72119e+01 4.04798e+01 -8.93453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46336e+04 -1.50037e+04 -1.23839e+05 3.12541e+04 -9.25851e+04 Temperature Pressure (bar) Constr. rmsd 3.06106e+02 4.76090e+01 2.06689e-04 DD step 224669999 load imb.: force 21.7% Step Time Lambda 224670000 4493400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19406e+03 1.20075e+04 1.15674e+01 4.52674e+01 -8.99305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43248e+04 -1.51671e+04 -1.24164e+05 3.09639e+04 -9.32001e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 2.58096e+01 2.15332e-04 DD step 224674999 load imb.: force 24.4% Step Time Lambda 224675000 4493500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09176e+03 1.20964e+04 1.85277e+01 5.30466e+01 -8.86017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46224e+04 -1.51346e+04 -1.23099e+05 3.05918e+04 -9.25071e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 7.50571e+01 1.91542e-04 DD step 224679999 load imb.: force 21.2% Step Time Lambda 224680000 4493600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92207e+03 1.19700e+04 1.12753e+01 4.27631e+01 -8.91418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43437e+04 -1.50550e+04 -1.23594e+05 3.09676e+04 -9.26268e+04 Temperature Pressure (bar) Constr. rmsd 3.03300e+02 2.56124e+01 1.97444e-04 DD step 224684999 load imb.: force 22.9% Step Time Lambda 224685000 4493700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96016e+03 1.19875e+04 1.11866e+01 6.44805e+01 -8.91286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37870e+04 -1.51918e+04 -1.23084e+05 3.10523e+04 -9.20319e+04 Temperature Pressure (bar) Constr. rmsd 3.04129e+02 -1.14190e+01 1.92759e-04 DD step 224689999 load imb.: force 23.0% Step Time Lambda 224690000 4493800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96735e+03 1.20439e+04 3.92403e+01 5.65364e+01 -8.88888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45291e+04 -1.50215e+04 -1.23332e+05 3.11399e+04 -9.21925e+04 Temperature Pressure (bar) Constr. rmsd 3.04988e+02 1.10900e+02 1.97366e-04 DD step 224694999 load imb.: force 20.6% Step Time Lambda 224695000 4493900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96204e+03 1.18800e+04 1.88492e+01 6.03988e+01 -8.88519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38929e+04 -1.50203e+04 -1.22844e+05 3.04049e+04 -9.24390e+04 Temperature Pressure (bar) Constr. rmsd 2.97788e+02 -8.24081e+00 2.01008e-04 DD step 224699999 load imb.: force 21.9% Step Time Lambda 224700000 4494000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09610e+03 1.20337e+04 2.00316e+01 4.32991e+01 -8.92169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39422e+04 -1.50281e+04 -1.22994e+05 3.08665e+04 -9.21275e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 -4.87670e+01 2.02133e-04 DD step 224704999 load imb.: force 20.4% Step Time Lambda 224705000 4494100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16746e+03 1.17983e+04 1.98467e+01 5.58638e+01 -9.00259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40437e+04 -1.51296e+04 -1.24158e+05 3.03683e+04 -9.37893e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 -1.23149e+02 1.87615e-04 DD step 224709999 load imb.: force 22.5% Step Time Lambda 224710000 4494200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13494e+03 1.18330e+04 1.10942e+01 5.02927e+01 -8.89795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42129e+04 -1.50209e+04 -1.23184e+05 3.08573e+04 -9.23266e+04 Temperature Pressure (bar) Constr. rmsd 3.02220e+02 -3.63697e+01 2.01501e-04 DD step 224714999 load imb.: force 22.1% Step Time Lambda 224715000 4494300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01890e+03 1.18919e+04 1.63527e+01 4.78035e+01 -8.91941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36602e+04 -1.50278e+04 -1.22907e+05 3.10275e+04 -9.18796e+04 Temperature Pressure (bar) Constr. rmsd 3.03887e+02 -2.41259e+01 2.02797e-04 DD step 224719999 load imb.: force 23.3% Step Time Lambda 224720000 4494400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03716e+03 1.19767e+04 1.75828e+01 4.89331e+01 -8.87093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43952e+04 -1.51717e+04 -1.23196e+05 3.07450e+04 -9.24509e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 -1.10939e+01 1.96792e-04 DD step 224724999 load imb.: force 22.8% Step Time Lambda 224725000 4494500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17112e+03 1.17143e+04 1.51996e+01 5.73370e+01 -8.84733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39463e+04 -1.50379e+04 -1.22499e+05 3.08723e+04 -9.16271e+04 Temperature Pressure (bar) Constr. rmsd 3.02367e+02 -2.94714e+01 1.91664e-04 DD step 224729999 load imb.: force 26.6% Step Time Lambda 224730000 4494600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00875e+03 1.19606e+04 1.35544e+01 7.31193e+01 -8.96937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40386e+04 -1.50637e+04 -1.23740e+05 3.05643e+04 -9.31757e+04 Temperature Pressure (bar) Constr. rmsd 2.99350e+02 -5.05083e+01 1.95545e-04 DD step 224734999 load imb.: force 22.2% Step Time Lambda 224735000 4494700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06011e+03 1.18973e+04 1.67126e+01 3.94597e+01 -8.95203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37836e+04 -1.50600e+04 -1.23350e+05 3.06601e+04 -9.26902e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 -5.76700e+01 1.98308e-04 DD step 224739999 load imb.: force 22.5% Step Time Lambda 224740000 4494800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18470e+03 1.17999e+04 2.47404e+01 4.91875e+01 -8.96091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40527e+04 -1.50695e+04 -1.23673e+05 3.09347e+04 -9.27380e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 1.17883e+01 2.03190e-04 DD step 224744999 load imb.: force 25.2% Step Time Lambda 224745000 4494900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15777e+03 1.19513e+04 1.57404e+01 5.26394e+01 -8.97466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38374e+04 -1.50968e+04 -1.23503e+05 3.03548e+04 -9.31486e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 5.28962e+00 1.89678e-04 DD step 224749999 load imb.: force 20.6% Step Time Lambda 224750000 4495000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02616e+03 1.18964e+04 8.55894e+00 4.56167e+01 -8.93324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42815e+04 -1.50829e+04 -1.23720e+05 3.08693e+04 -9.28508e+04 Temperature Pressure (bar) Constr. rmsd 3.02337e+02 8.21029e+01 1.97240e-04 DD step 224754999 load imb.: force 20.7% Step Time Lambda 224755000 4495100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06796e+03 1.18180e+04 3.80706e+01 5.93274e+01 -8.90594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41585e+04 -1.49665e+04 -1.23201e+05 3.06456e+04 -9.25555e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 6.99622e+01 1.94479e-04 DD step 224759999 load imb.: force 19.7% Step Time Lambda 224760000 4495200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03652e+03 1.19859e+04 2.35781e+01 5.54496e+01 -8.89633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47425e+04 -1.50572e+04 -1.23662e+05 3.04798e+04 -9.31818e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 8.62948e+01 1.91765e-04 DD step 224764999 load imb.: force 21.7% Step Time Lambda 224765000 4495300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84100e+03 1.18720e+04 3.26357e+01 5.48844e+01 -8.94481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38243e+04 -1.48950e+04 -1.23367e+05 3.08022e+04 -9.25648e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 2.70408e+01 1.94712e-04 DD step 224769999 load imb.: force 20.5% Step Time Lambda 224770000 4495400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11927e+03 1.20618e+04 2.10718e+01 4.61346e+01 -8.97774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42934e+04 -1.52144e+04 -1.24037e+05 3.02465e+04 -9.37903e+04 Temperature Pressure (bar) Constr. rmsd 2.96238e+02 4.14114e+01 1.85036e-04 DD step 224774999 load imb.: force 22.5% Step Time Lambda 224775000 4495500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09402e+03 1.18121e+04 1.43241e+01 7.42292e+01 -8.88054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39623e+04 -1.49477e+04 -1.22721e+05 3.09573e+04 -9.17634e+04 Temperature Pressure (bar) Constr. rmsd 3.03199e+02 -4.03823e+01 1.88683e-04 DD step 224779999 load imb.: force 24.7% Step Time Lambda 224780000 4495600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79259e+03 1.19185e+04 1.39204e+01 5.12208e+01 -8.93777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41849e+04 -1.50206e+04 -1.23807e+05 3.11713e+04 -9.26355e+04 Temperature Pressure (bar) Constr. rmsd 3.05295e+02 3.23002e+01 2.10125e-04 DD step 224784999 load imb.: force 24.3% Step Time Lambda 224785000 4495700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88418e+03 1.18032e+04 1.77203e+01 6.10029e+01 -8.88429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38982e+04 -1.48804e+04 -1.22855e+05 3.05588e+04 -9.22967e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 -2.49291e+00 1.97918e-04 DD step 224789999 load imb.: force 20.9% Step Time Lambda 224790000 4495800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95948e+03 1.18876e+04 2.06392e+01 4.58942e+01 -8.94198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33605e+04 -1.49864e+04 -1.22853e+05 3.12042e+04 -9.16488e+04 Temperature Pressure (bar) Constr. rmsd 3.05617e+02 2.82396e+01 2.06158e-04 DD step 224794999 load imb.: force 23.2% Step Time Lambda 224795000 4495900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05036e+03 1.18777e+04 1.97630e+01 6.53278e+01 -8.91764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44448e+04 -1.49521e+04 -1.23560e+05 3.06592e+04 -9.29010e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 -4.38144e+00 1.95100e-04 DD step 224799999 load imb.: force 23.9% Step Time Lambda 224800000 4496000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93755e+03 1.19408e+04 2.61841e+01 4.85320e+01 -8.92180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34861e+04 -1.50037e+04 -1.22755e+05 3.03112e+04 -9.24435e+04 Temperature Pressure (bar) Constr. rmsd 2.96871e+02 -8.32838e+01 1.98996e-04 DD step 224804999 load imb.: force 21.9% Step Time Lambda 224805000 4496100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31116e+03 1.21220e+04 1.89633e+01 4.83022e+01 -8.87522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42703e+04 -1.53402e+04 -1.22862e+05 3.07098e+04 -9.21526e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 -1.03938e+01 1.88425e-04 DD step 224809999 load imb.: force 25.9% Step Time Lambda 224810000 4496200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09113e+03 1.18984e+04 1.80005e+01 8.71872e+01 -8.88247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42560e+04 -1.52042e+04 -1.23190e+05 3.04716e+04 -9.27185e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 8.77428e+00 1.92014e-04 DD step 224814999 load imb.: force 20.7% Step Time Lambda 224815000 4496300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08020e+03 1.20391e+04 1.59838e+01 7.28788e+01 -8.98838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39479e+04 -1.51006e+04 -1.23724e+05 3.06594e+04 -9.30646e+04 Temperature Pressure (bar) Constr. rmsd 3.00282e+02 -1.09140e+02 1.94839e-04 DD step 224819999 load imb.: force 24.6% Step Time Lambda 224820000 4496400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04892e+03 1.16456e+04 9.51939e+00 5.26621e+01 -8.93676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38516e+04 -1.49966e+04 -1.23459e+05 3.06798e+04 -9.27794e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 -9.30502e+01 2.06757e-04 DD step 224824999 load imb.: force 22.2% Step Time Lambda 224825000 4496500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00079e+03 1.20109e+04 2.76340e+01 7.10080e+01 -8.93122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42589e+04 -1.50761e+04 -1.23537e+05 3.06315e+04 -9.29053e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 5.09527e+00 2.00507e-04 DD step 224829999 load imb.: force 22.2% Step Time Lambda 224830000 4496600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10500e+03 1.17658e+04 2.10798e+01 6.06103e+01 -8.94766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35919e+04 -1.49159e+04 -1.23032e+05 3.02039e+04 -9.28280e+04 Temperature Pressure (bar) Constr. rmsd 2.95820e+02 -2.11438e+01 1.98266e-04 DD step 224834999 load imb.: force 25.4% Step Time Lambda 224835000 4496700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07155e+03 1.20569e+04 9.01819e+00 5.12850e+01 -8.93726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46475e+04 -1.51270e+04 -1.23958e+05 3.11511e+04 -9.28072e+04 Temperature Pressure (bar) Constr. rmsd 3.05097e+02 6.46787e+01 2.02340e-04 DD step 224839999 load imb.: force 21.4% Step Time Lambda 224840000 4496800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08919e+03 1.16927e+04 1.31600e+01 5.55954e+01 -8.89386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40725e+04 -1.49831e+04 -1.23144e+05 3.08336e+04 -9.23100e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 1.21665e+02 2.08799e-04 DD step 224844999 load imb.: force 23.7% Step Time Lambda 224845000 4496900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92779e+03 1.19408e+04 1.41036e+01 6.36874e+01 -8.91331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40014e+04 -1.49676e+04 -1.23156e+05 3.04970e+04 -9.26589e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 -4.62216e+01 2.03888e-04 DD step 224849999 load imb.: force 20.8% Step Time Lambda 224850000 4497000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14281e+03 1.18524e+04 1.36312e+01 4.95672e+01 -8.96841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37862e+04 -1.50945e+04 -1.23507e+05 3.04780e+04 -9.30285e+04 Temperature Pressure (bar) Constr. rmsd 2.98505e+02 8.45352e+01 1.98590e-04 DD step 224854999 load imb.: force 24.3% Step Time Lambda 224855000 4497100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06695e+03 1.16407e+04 2.73272e+01 4.20731e+01 -8.97689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38715e+04 -1.50249e+04 -1.23888e+05 3.06941e+04 -9.31940e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 -1.60730e+01 1.96119e-04 DD step 224859999 load imb.: force 21.2% Step Time Lambda 224860000 4497200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96311e+03 1.17748e+04 2.11633e+01 3.33411e+01 -8.92067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35338e+04 -1.49934e+04 -1.22941e+05 3.12293e+04 -9.17122e+04 Temperature Pressure (bar) Constr. rmsd 3.05863e+02 -5.68856e+01 1.97503e-04 DD step 224864999 load imb.: force 25.3% Step Time Lambda 224865000 4497300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92677e+03 1.17331e+04 6.35136e+00 4.11673e+01 -8.89122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43124e+04 -1.49089e+04 -1.23426e+05 3.04240e+04 -9.30021e+04 Temperature Pressure (bar) Constr. rmsd 2.97976e+02 -8.06787e+01 1.89450e-04 DD step 224869999 load imb.: force 19.9% Step Time Lambda 224870000 4497400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98925e+03 1.21675e+04 1.94606e+01 7.83275e+01 -8.87002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44946e+04 -1.50360e+04 -1.22976e+05 3.02427e+04 -9.27336e+04 Temperature Pressure (bar) Constr. rmsd 2.96200e+02 -1.70113e+01 1.98620e-04 DD step 224874999 load imb.: force 22.5% Step Time Lambda 224875000 4497500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06927e+03 1.18259e+04 2.58766e+01 7.70816e+01 -8.94581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.49968e+04 -1.23425e+05 3.06526e+04 -9.27724e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -1.71404e+01 2.07556e-04 DD step 224879999 load imb.: force 21.6% Step Time Lambda 224880000 4497600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20579e+03 1.20270e+04 1.94615e+01 4.69414e+01 -8.88953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44277e+04 -1.51446e+04 -1.23168e+05 3.01986e+04 -9.29698e+04 Temperature Pressure (bar) Constr. rmsd 2.95768e+02 4.20927e+01 1.90293e-04 DD step 224884999 load imb.: force 21.6% Step Time Lambda 224885000 4497700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10603e+03 1.19406e+04 1.09956e+01 5.84933e+01 -8.97389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32296e+04 -1.51022e+04 -1.22955e+05 2.99998e+04 -9.29548e+04 Temperature Pressure (bar) Constr. rmsd 2.93821e+02 -1.36003e+02 1.90578e-04 DD step 224889999 load imb.: force 21.6% Step Time Lambda 224890000 4497800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94403e+03 1.19523e+04 1.68910e+01 7.55122e+01 -8.95925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35297e+04 -1.48968e+04 -1.23030e+05 3.07623e+04 -9.22680e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 3.27422e+01 1.93760e-04 DD step 224894999 load imb.: force 24.3% Step Time Lambda 224895000 4497900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19737e+03 1.19159e+04 1.10713e+01 5.78206e+01 -8.95663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42046e+04 -1.49929e+04 -1.23582e+05 3.05477e+04 -9.30339e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 -2.86730e+01 1.95548e-04 DD step 224899999 load imb.: force 24.8% Step Time Lambda 224900000 4498000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16154e+03 1.21051e+04 1.49139e+01 5.91408e+01 -8.90254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41142e+04 -1.51789e+04 -1.22978e+05 3.10730e+04 -9.19048e+04 Temperature Pressure (bar) Constr. rmsd 3.04332e+02 -5.98039e+01 2.01905e-04 DD step 224904999 load imb.: force 22.7% Step Time Lambda 224905000 4498100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07828e+03 1.18647e+04 1.29603e+01 5.65501e+01 -8.90052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42226e+04 -1.49662e+04 -1.23182e+05 3.04278e+04 -9.27538e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 7.09797e+01 1.95541e-04 DD step 224909999 load imb.: force 21.0% Step Time Lambda 224910000 4498200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09035e+03 1.21483e+04 1.20532e+01 7.71405e+01 -8.88209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37679e+04 -1.50956e+04 -1.22357e+05 3.08488e+04 -9.15079e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 6.11504e+01 2.10272e-04 DD step 224914999 load imb.: force 24.2% Step Time Lambda 224915000 4498300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90021e+03 1.19264e+04 1.53109e+01 5.81389e+01 -8.90509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30213e+04 -1.49809e+04 -1.22153e+05 3.04799e+04 -9.16732e+04 Temperature Pressure (bar) Constr. rmsd 2.98523e+02 -1.01742e+02 2.01716e-04 DD step 224919999 load imb.: force 22.8% Step Time Lambda 224920000 4498400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06230e+03 1.19946e+04 1.30722e+01 5.85349e+01 -8.98611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38266e+04 -1.51198e+04 -1.23679e+05 3.04234e+04 -9.32556e+04 Temperature Pressure (bar) Constr. rmsd 2.97970e+02 1.96340e+01 1.86949e-04 DD step 224924999 load imb.: force 20.9% Step Time Lambda 224925000 4498500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10728e+03 1.21752e+04 1.63399e+01 5.71727e+01 -8.89293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.53127e+04 -1.23469e+05 3.06593e+04 -9.28096e+04 Temperature Pressure (bar) Constr. rmsd 3.00281e+02 -3.59285e+00 1.87890e-04 DD step 224929999 load imb.: force 22.7% Step Time Lambda 224930000 4498600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03354e+03 1.18892e+04 1.99574e+01 5.90403e+01 -8.96853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42734e+04 -1.50340e+04 -1.23991e+05 3.07891e+04 -9.32018e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 2.42326e+01 1.92086e-04 DD step 224934999 load imb.: force 23.5% Step Time Lambda 224935000 4498700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02982e+03 1.18041e+04 1.16296e+01 8.00240e+01 -8.95095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38661e+04 -1.51520e+04 -1.23602e+05 2.99207e+04 -9.36814e+04 Temperature Pressure (bar) Constr. rmsd 2.93046e+02 -7.85943e+00 1.94253e-04 DD step 224939999 load imb.: force 20.2% Step Time Lambda 224940000 4498800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25537e+03 1.21256e+04 2.28035e+01 5.42694e+01 -8.97028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42603e+04 -1.51524e+04 -1.23657e+05 3.06688e+04 -9.29887e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 1.53674e+02 1.95724e-04 DD step 224944999 load imb.: force 20.7% Step Time Lambda 224945000 4498900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05085e+03 1.17825e+04 1.72145e+01 5.81380e+01 -8.94861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37472e+04 -1.50973e+04 -1.23422e+05 3.04436e+04 -9.29784e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 6.88655e+01 1.99817e-04 DD step 224949999 load imb.: force 24.2% Step Time Lambda 224950000 4499000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18030e+03 1.20981e+04 2.58537e+01 6.24837e+01 -8.95641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38316e+04 -1.50518e+04 -1.23081e+05 3.08557e+04 -9.22250e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 -1.03257e+02 1.84450e-04 DD step 224954999 load imb.: force 19.9% Step Time Lambda 224955000 4499100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17985e+03 1.21427e+04 1.05324e+01 5.67578e+01 -8.85914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44411e+04 -1.51131e+04 -1.22756e+05 3.08698e+04 -9.18860e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 1.00894e+02 2.00865e-04 DD step 224959999 load imb.: force 19.9% Step Time Lambda 224960000 4499200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00677e+03 1.18658e+04 6.13803e+00 5.74917e+01 -8.96937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38332e+04 -1.50493e+04 -1.23640e+05 3.08003e+04 -9.28396e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 9.81148e+01 2.03001e-04 DD step 224964999 load imb.: force 21.1% Step Time Lambda 224965000 4499300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15187e+03 1.19491e+04 1.06816e+01 5.92253e+01 -8.94223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38385e+04 -1.50302e+04 -1.23120e+05 3.04295e+04 -9.26905e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 2.22941e+01 1.90382e-04 DD step 224969999 load imb.: force 21.3% Step Time Lambda 224970000 4499400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99244e+03 1.18275e+04 1.32115e+01 5.78891e+01 -8.89367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34621e+04 -1.47786e+04 -1.22286e+05 3.07231e+04 -9.15633e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 4.00462e+01 1.98064e-04 DD step 224974999 load imb.: force 22.2% Step Time Lambda 224975000 4499500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93756e+03 1.18982e+04 2.96476e+01 5.29694e+01 -8.92313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37793e+04 -1.48974e+04 -1.22990e+05 3.04886e+04 -9.25010e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 8.69768e+00 2.05915e-04 DD step 224979999 load imb.: force 19.9% Step Time Lambda 224980000 4499600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96944e+03 1.20777e+04 3.11701e+01 5.78414e+01 -8.94045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46528e+04 -1.50906e+04 -1.24012e+05 3.05881e+04 -9.34236e+04 Temperature Pressure (bar) Constr. rmsd 2.99583e+02 -1.27298e+02 1.88239e-04 DD step 224984999 load imb.: force 22.1% Step Time Lambda 224985000 4499700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24324e+03 1.18074e+04 1.45046e+01 3.17364e+01 -8.96873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.50451e+04 -1.23627e+05 3.06934e+04 -9.29333e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 4.36304e+01 2.02145e-04 DD step 224989999 load imb.: force 22.1% Step Time Lambda 224990000 4499800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12266e+03 1.18898e+04 2.27815e+01 5.29765e+01 -8.92068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42038e+04 -1.51257e+04 -1.23448e+05 3.04149e+04 -9.30331e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 4.15414e+01 1.97629e-04 DD step 224994999 load imb.: force 21.9% Step Time Lambda 224995000 4499900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94746e+03 1.20519e+04 1.16011e+01 4.79280e+01 -8.89746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36217e+04 -1.50152e+04 -1.22553e+05 3.06626e+04 -9.18900e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 3.55277e+01 1.90754e-04 DD step 224999999 load imb.: force 23.2% Step Time Lambda 225000000 4500000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10440e+03 1.19341e+04 2.00436e+01 4.57856e+01 -8.93063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38262e+04 -1.49493e+04 -1.22977e+05 3.07667e+04 -9.22107e+04 Temperature Pressure (bar) Constr. rmsd 3.01332e+02 2.00892e+01 2.01002e-04 DD step 225004999 load imb.: force 22.2% Step Time Lambda 225005000 4500100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01955e+03 1.19754e+04 1.72939e+01 5.70819e+01 -8.99322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39412e+04 -1.49891e+04 -1.23793e+05 3.06840e+04 -9.31092e+04 Temperature Pressure (bar) Constr. rmsd 3.00523e+02 1.40915e+01 1.97619e-04 DD step 225009999 load imb.: force 18.6% Step Time Lambda 225010000 4500200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08502e+03 1.16926e+04 1.64213e+01 7.60253e+01 -8.90746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39025e+04 -1.49414e+04 -1.23048e+05 3.07108e+04 -9.23377e+04 Temperature Pressure (bar) Constr. rmsd 3.00785e+02 4.99450e+01 1.96149e-04 DD step 225014999 load imb.: force 22.1% Step Time Lambda 225015000 4500300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95278e+03 1.18260e+04 1.22024e+01 5.69909e+01 -8.90290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40516e+04 -1.49811e+04 -1.23214e+05 3.00950e+04 -9.31187e+04 Temperature Pressure (bar) Constr. rmsd 2.94753e+02 1.52476e+01 1.95163e-04 DD step 225019999 load imb.: force 21.7% Step Time Lambda 225020000 4500400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00737e+03 1.18642e+04 7.88275e+00 6.48593e+01 -8.94514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36077e+04 -1.50890e+04 -1.23204e+05 3.11814e+04 -9.20224e+04 Temperature Pressure (bar) Constr. rmsd 3.05394e+02 3.28802e+00 2.12251e-04 DD step 225024999 load imb.: force 21.3% Step Time Lambda 225025000 4500500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16382e+03 1.18355e+04 1.25362e+01 5.22262e+01 -8.97434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36153e+04 -1.50356e+04 -1.23330e+05 3.09100e+04 -9.24204e+04 Temperature Pressure (bar) Constr. rmsd 3.02735e+02 -4.90484e+01 1.96962e-04 DD step 225029999 load imb.: force 23.2% Step Time Lambda 225030000 4500600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93950e+03 1.19307e+04 2.03410e+01 6.03514e+01 -8.97570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38749e+04 -1.49829e+04 -1.23664e+05 3.07703e+04 -9.28935e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 3.54660e+01 1.93727e-04 DD step 225034999 load imb.: force 24.7% Step Time Lambda 225035000 4500700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93634e+03 1.19919e+04 1.46462e+01 7.66546e+01 -8.83746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45185e+04 -1.48556e+04 -1.22729e+05 3.04372e+04 -9.22920e+04 Temperature Pressure (bar) Constr. rmsd 2.98105e+02 -1.69024e+01 2.01550e-04 Writing checkpoint, step 225039790 at Wed Apr 8 21:07:38 2015 DD step 225039999 load imb.: force 24.7% Step Time Lambda 225040000 4500800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98039e+03 1.20221e+04 2.08316e+01 6.30172e+01 -8.96403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40030e+04 -1.49939e+04 -1.23551e+05 3.04393e+04 -9.31116e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 -2.28098e+01 1.81051e-04 DD step 225044999 load imb.: force 22.3% Step Time Lambda 225045000 4500900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95581e+03 1.15573e+04 2.37294e+01 6.23113e+01 -8.94878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32639e+04 -1.48156e+04 -1.22968e+05 3.07199e+04 -9.22483e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 6.48168e+00 1.86375e-04 DD step 225049999 load imb.: force 23.6% Step Time Lambda 225050000 4501000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13343e+03 1.19560e+04 3.74036e+01 5.10694e+01 -8.94002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42454e+04 -1.50903e+04 -1.23558e+05 3.02506e+04 -9.33074e+04 Temperature Pressure (bar) Constr. rmsd 2.96278e+02 1.50103e+01 1.89220e-04 DD step 225054999 load imb.: force 21.9% Step Time Lambda 225055000 4501100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14440e+03 1.19488e+04 3.54666e+01 6.19029e+01 -8.92867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41822e+04 -1.50826e+04 -1.23361e+05 3.03174e+04 -9.30435e+04 Temperature Pressure (bar) Constr. rmsd 2.96932e+02 1.04285e+01 1.90435e-04 DD step 225059999 load imb.: force 24.1% Step Time Lambda 225060000 4501200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15109e+03 1.17271e+04 2.04152e+01 6.47101e+01 -8.92175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43914e+04 -1.50132e+04 -1.23659e+05 3.07853e+04 -9.28735e+04 Temperature Pressure (bar) Constr. rmsd 3.01514e+02 3.57145e+01 1.99932e-04 DD step 225064999 load imb.: force 22.3% Step Time Lambda 225065000 4501300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01861e+03 1.18866e+04 1.86070e+01 5.75061e+01 -8.95348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42147e+04 -1.50774e+04 -1.23846e+05 3.09339e+04 -9.29118e+04 Temperature Pressure (bar) Constr. rmsd 3.02970e+02 3.51629e+01 2.09513e-04 DD step 225069999 load imb.: force 20.8% Step Time Lambda 225070000 4501400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17464e+03 1.17524e+04 9.91521e+00 5.76973e+01 -8.97186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40128e+04 -1.50508e+04 -1.23788e+05 3.10179e+04 -9.27697e+04 Temperature Pressure (bar) Constr. rmsd 3.03792e+02 -4.21231e+01 1.94983e-04 DD step 225074999 load imb.: force 23.6% Step Time Lambda 225075000 4501500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12151e+03 1.19736e+04 8.75669e+00 5.38198e+01 -8.91270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46387e+04 -1.51284e+04 -1.23736e+05 3.04005e+04 -9.33359e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 6.04360e+01 1.85998e-04 DD step 225079999 load imb.: force 25.2% Step Time Lambda 225080000 4501600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05956e+03 1.16916e+04 1.69849e+01 5.64164e+01 -8.94482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35798e+04 -1.49275e+04 -1.23131e+05 3.01925e+04 -9.29385e+04 Temperature Pressure (bar) Constr. rmsd 2.95709e+02 -5.32197e+01 2.01886e-04 DD step 225084999 load imb.: force 24.4% Step Time Lambda 225085000 4501700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00912e+03 1.18697e+04 1.54011e+01 6.03357e+01 -8.96274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42325e+04 -1.50188e+04 -1.23924e+05 3.08224e+04 -9.31017e+04 Temperature Pressure (bar) Constr. rmsd 3.01878e+02 2.08261e+01 1.99096e-04 DD step 225089999 load imb.: force 20.9% Step Time Lambda 225090000 4501800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20169e+03 1.17489e+04 1.54313e+01 4.65383e+01 -8.91228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35601e+04 -1.49195e+04 -1.22590e+05 3.05086e+04 -9.20812e+04 Temperature Pressure (bar) Constr. rmsd 2.98805e+02 -5.55316e-01 1.96763e-04 DD step 225094999 load imb.: force 20.7% Step Time Lambda 225095000 4501900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07525e+03 1.17590e+04 2.85079e+01 4.79177e+01 -8.86966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35483e+04 -1.48991e+04 -1.22233e+05 3.09169e+04 -9.13166e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 1.13360e+02 2.02687e-04 DD step 225099999 load imb.: force 22.4% Step Time Lambda 225100000 4502000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07330e+03 1.19663e+04 9.86413e+00 6.72485e+01 -8.99874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37054e+04 -1.51159e+04 -1.23692e+05 3.01785e+04 -9.35135e+04 Temperature Pressure (bar) Constr. rmsd 2.95571e+02 -7.22374e+01 1.86314e-04 DD step 225104999 load imb.: force 22.9% Step Time Lambda 225105000 4502100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93507e+03 1.18967e+04 1.66485e+01 7.19221e+01 -8.94691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42012e+04 -1.49606e+04 -1.23711e+05 3.03872e+04 -9.33234e+04 Temperature Pressure (bar) Constr. rmsd 2.97616e+02 8.55452e+00 1.94608e-04 DD step 225109999 load imb.: force 20.0% Step Time Lambda 225110000 4502200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98735e+03 1.21297e+04 1.91053e+01 8.22919e+01 -8.95943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41810e+04 -1.49229e+04 -1.23480e+05 3.04611e+04 -9.30187e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 6.26975e+00 2.00403e-04 DD step 225114999 load imb.: force 23.6% Step Time Lambda 225115000 4502300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26911e+03 1.19643e+04 2.14524e+01 6.73588e+01 -8.94841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35794e+04 -1.51321e+04 -1.22873e+05 3.08928e+04 -9.19805e+04 Temperature Pressure (bar) Constr. rmsd 3.02567e+02 -1.23198e+02 2.00893e-04 DD step 225119999 load imb.: force 23.8% Step Time Lambda 225120000 4502400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22947e+03 1.21746e+04 1.45880e+01 6.25363e+01 -8.87075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37900e+04 -1.51077e+04 -1.22124e+05 3.08347e+04 -9.12893e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 1.36208e+02 1.90776e-04 DD step 225124999 load imb.: force 23.3% Step Time Lambda 225125000 4502500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92134e+03 1.19596e+04 1.98676e+01 5.66740e+01 -8.90230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43251e+04 -1.50064e+04 -1.23397e+05 3.09554e+04 -9.24418e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 3.24462e+01 2.03872e-04 DD step 225129999 load imb.: force 24.0% Step Time Lambda 225130000 4502600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05220e+03 1.19176e+04 2.19529e+01 6.28578e+01 -8.90710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41075e+04 -1.50813e+04 -1.23205e+05 3.05022e+04 -9.27030e+04 Temperature Pressure (bar) Constr. rmsd 2.98742e+02 2.55823e+01 1.98304e-04 DD step 225134999 load imb.: force 21.5% Step Time Lambda 225135000 4502700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21934e+03 1.18601e+04 2.18718e+01 3.36246e+01 -8.93834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45318e+04 -1.50742e+04 -1.23854e+05 3.04265e+04 -9.34280e+04 Temperature Pressure (bar) Constr. rmsd 2.98001e+02 5.71520e+01 1.93291e-04 DD step 225139999 load imb.: force 19.8% Step Time Lambda 225140000 4502800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05366e+03 1.18971e+04 2.16915e+01 7.10263e+01 -8.97026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41154e+04 -1.49931e+04 -1.23768e+05 3.03865e+04 -9.33810e+04 Temperature Pressure (bar) Constr. rmsd 2.97609e+02 1.48822e+00 1.87542e-04 DD step 225144999 load imb.: force 26.4% Step Time Lambda 225145000 4502900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90522e+03 1.18135e+04 3.45170e+01 4.96146e+01 -8.93686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31350e+04 -1.47638e+04 -1.22464e+05 3.06272e+04 -9.18373e+04 Temperature Pressure (bar) Constr. rmsd 2.99966e+02 -8.72903e+01 1.97415e-04 DD step 225149999 load imb.: force 21.8% Step Time Lambda 225150000 4503000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25576e+03 1.22425e+04 1.51645e+01 7.54770e+01 -8.95360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48849e+04 -1.52777e+04 -1.24110e+05 3.07895e+04 -9.33201e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 -9.68071e+00 1.96512e-04 DD step 225154999 load imb.: force 21.5% Step Time Lambda 225155000 4503100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04112e+03 1.17662e+04 1.82269e+01 5.70165e+01 -8.91181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.49539e+04 -1.23135e+05 3.06398e+04 -9.24954e+04 Temperature Pressure (bar) Constr. rmsd 3.00089e+02 5.03431e+01 2.17489e-04 DD step 225159999 load imb.: force 21.8% Step Time Lambda 225160000 4503200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92715e+03 1.19142e+04 1.53923e+01 4.75522e+01 -8.87730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37863e+04 -1.50290e+04 -1.22684e+05 3.09308e+04 -9.17532e+04 Temperature Pressure (bar) Constr. rmsd 3.02939e+02 8.17720e+01 1.97090e-04 DD step 225164999 load imb.: force 20.1% Step Time Lambda 225165000 4503300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03510e+03 1.16508e+04 2.10375e+01 6.78850e+01 -8.91208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32402e+04 -1.49302e+04 -1.22516e+05 3.06811e+04 -9.18354e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 -5.17110e+01 2.04453e-04 DD step 225169999 load imb.: force 21.2% Step Time Lambda 225170000 4503400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30520e+03 1.19187e+04 1.85629e+01 5.15078e+01 -8.89854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.50699e+04 -1.23145e+05 3.08565e+04 -9.22885e+04 Temperature Pressure (bar) Constr. rmsd 3.02212e+02 7.07280e+01 2.06223e-04 DD step 225174999 load imb.: force 20.8% Step Time Lambda 225175000 4503500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12628e+03 1.18179e+04 1.90494e+01 5.27919e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33052e+04 -1.49451e+04 -1.22616e+05 3.05993e+04 -9.20169e+04 Temperature Pressure (bar) Constr. rmsd 2.99692e+02 -5.28383e+01 1.84568e-04 DD step 225179999 load imb.: force 24.6% Step Time Lambda 225180000 4503600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01149e+03 1.17018e+04 1.06151e+01 6.10294e+01 -8.92604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38992e+04 -1.48893e+04 -1.23264e+05 3.11083e+04 -9.21556e+04 Temperature Pressure (bar) Constr. rmsd 3.04678e+02 -1.56763e+01 2.12681e-04 DD step 225184999 load imb.: force 23.1% Step Time Lambda 225185000 4503700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01097e+03 1.16331e+04 2.06277e+01 5.21552e+01 -8.96475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39121e+04 -1.48900e+04 -1.23733e+05 3.03505e+04 -9.33823e+04 Temperature Pressure (bar) Constr. rmsd 2.97256e+02 2.71886e+01 1.85799e-04 DD step 225189999 load imb.: force 22.3% Step Time Lambda 225190000 4503800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91902e+03 1.19597e+04 8.93121e+00 6.39971e+01 -8.97050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40796e+04 -1.49807e+04 -1.23814e+05 3.05547e+04 -9.32590e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 -5.31733e+01 2.03285e-04 DD step 225194999 load imb.: force 25.1% Step Time Lambda 225195000 4503900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93687e+03 1.17927e+04 2.15603e+01 5.53334e+01 -8.95294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38376e+04 -1.49148e+04 -1.23475e+05 3.02271e+04 -9.32482e+04 Temperature Pressure (bar) Constr. rmsd 2.96047e+02 -1.49685e+01 1.93289e-04 DD step 225199999 load imb.: force 20.4% Step Time Lambda 225200000 4504000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25188e+03 1.18238e+04 2.01502e+01 7.68866e+01 -8.97343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36443e+04 -1.50448e+04 -1.23251e+05 3.07474e+04 -9.25033e+04 Temperature Pressure (bar) Constr. rmsd 3.01143e+02 6.32192e+00 2.02349e-04 DD step 225204999 load imb.: force 19.7% Step Time Lambda 225205000 4504100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13193e+03 1.20062e+04 3.47172e+01 6.19843e+01 -8.96785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.51882e+04 -1.24166e+05 3.05766e+04 -9.35895e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 -3.84867e+01 1.98943e-04 DD step 225209999 load imb.: force 21.9% Step Time Lambda 225210000 4504200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04267e+03 1.16819e+04 1.34760e+01 8.23371e+01 -8.91604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41684e+04 -1.49436e+04 -1.23452e+05 3.08666e+04 -9.25854e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 7.36183e+01 2.05676e-04 DD step 225214999 load imb.: force 21.2% Step Time Lambda 225215000 4504300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11869e+03 1.17472e+04 1.05077e+01 5.47999e+01 -8.86241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38771e+04 -1.50031e+04 -1.22573e+05 3.04144e+04 -9.21588e+04 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 2.50296e+01 1.93890e-04 DD step 225219999 load imb.: force 24.0% Step Time Lambda 225220000 4504400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11899e+03 1.19813e+04 2.78399e+01 5.33531e+01 -8.94570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40619e+04 -1.50535e+04 -1.23391e+05 3.05976e+04 -9.27934e+04 Temperature Pressure (bar) Constr. rmsd 2.99676e+02 1.06957e+02 2.07443e-04 DD step 225224999 load imb.: force 20.6% Step Time Lambda 225225000 4504500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18227e+03 1.17655e+04 1.86065e+01 7.02716e+01 -8.91746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37191e+04 -1.49378e+04 -1.22795e+05 3.05870e+04 -9.22078e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 7.70727e+00 2.01722e-04 DD step 225229999 load imb.: force 20.6% Step Time Lambda 225230000 4504600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09092e+03 1.19050e+04 1.11689e+01 6.53416e+01 -8.93789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35320e+04 -1.51142e+04 -1.22953e+05 3.09279e+04 -9.20248e+04 Temperature Pressure (bar) Constr. rmsd 3.02911e+02 -3.16787e+01 2.07215e-04 DD step 225234999 load imb.: force 19.7% Step Time Lambda 225235000 4504700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24424e+03 1.17545e+04 1.17796e+01 8.66193e+01 -8.98938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33716e+04 -1.50948e+04 -1.23263e+05 3.10532e+04 -9.22098e+04 Temperature Pressure (bar) Constr. rmsd 3.04139e+02 3.73972e+01 2.02195e-04 DD step 225239999 load imb.: force 22.7% Step Time Lambda 225240000 4504800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13048e+03 1.18875e+04 2.23420e+01 4.50575e+01 -8.93084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42938e+04 -1.51662e+04 -1.23683e+05 3.07931e+04 -9.28899e+04 Temperature Pressure (bar) Constr. rmsd 3.01591e+02 6.87332e+01 2.02376e-04 DD step 225244999 load imb.: force 22.8% Step Time Lambda 225245000 4504900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07945e+03 1.18887e+04 1.51224e+01 6.19398e+01 -8.89718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37356e+04 -1.49478e+04 -1.22610e+05 3.05352e+04 -9.20748e+04 Temperature Pressure (bar) Constr. rmsd 2.99065e+02 -2.98037e+01 1.95992e-04 DD step 225249999 load imb.: force 21.1% Step Time Lambda 225250000 4505000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24148e+03 1.22865e+04 2.16274e+01 9.04209e+01 -8.94545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45386e+04 -1.51936e+04 -1.23547e+05 3.01915e+04 -9.33551e+04 Temperature Pressure (bar) Constr. rmsd 2.95699e+02 9.63182e+01 1.90612e-04 DD step 225254999 load imb.: force 23.4% Step Time Lambda 225255000 4505100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03398e+03 1.16865e+04 1.48373e+01 7.32919e+01 -8.97000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39651e+04 -1.48957e+04 -1.23752e+05 3.09789e+04 -9.27733e+04 Temperature Pressure (bar) Constr. rmsd 3.03411e+02 7.17601e+01 1.96945e-04 DD step 225259999 load imb.: force 23.0% Step Time Lambda 225260000 4505200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.18913e+04 1.63549e+01 7.00995e+01 -8.93545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36905e+04 -1.49790e+04 -1.23015e+05 3.04171e+04 -9.25977e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 3.39406e+01 2.17923e-04 DD step 225264999 load imb.: force 20.2% Step Time Lambda 225265000 4505300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21003e+03 1.17105e+04 3.27798e+01 4.66766e+01 -8.92121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.50043e+04 -1.23092e+05 3.05293e+04 -9.25625e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -1.48574e+01 1.91987e-04 DD step 225269999 load imb.: force 21.0% Step Time Lambda 225270000 4505400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10537e+03 1.19889e+04 1.68794e+01 5.06731e+01 -8.97866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39884e+04 -1.51101e+04 -1.23723e+05 3.07803e+04 -9.29430e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 -2.65490e+01 2.00099e-04 DD step 225274999 load imb.: force 21.7% Step Time Lambda 225275000 4505500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24849e+03 1.19689e+04 1.55714e+01 6.62473e+01 -8.98432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47850e+04 -1.49665e+04 -1.24296e+05 3.05479e+04 -9.37477e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 9.01143e+01 1.96653e-04 DD step 225279999 load imb.: force 19.6% Step Time Lambda 225280000 4505600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93501e+03 1.17859e+04 2.57573e+01 5.25886e+01 -8.95025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39240e+04 -1.48553e+04 -1.23482e+05 3.05849e+04 -9.28976e+04 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 -1.44348e+01 2.01107e-04 DD step 225284999 load imb.: force 21.8% Step Time Lambda 225285000 4505700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23550e+03 1.18438e+04 2.58103e+01 7.35962e+01 -8.91445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40343e+04 -1.50146e+04 -1.23015e+05 3.06236e+04 -9.23910e+04 Temperature Pressure (bar) Constr. rmsd 2.99931e+02 1.76482e+01 1.97006e-04 DD step 225289999 load imb.: force 20.8% Step Time Lambda 225290000 4505800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97434e+03 1.21017e+04 2.56235e+01 8.26817e+01 -8.87228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45603e+04 -1.48794e+04 -1.22978e+05 3.06094e+04 -9.23688e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 5.84144e+01 1.91583e-04 DD step 225294999 load imb.: force 22.1% Step Time Lambda 225295000 4505900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13568e+03 1.16835e+04 2.04469e+01 5.15254e+01 -8.92566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38041e+04 -1.48880e+04 -1.23057e+05 3.02903e+04 -9.27672e+04 Temperature Pressure (bar) Constr. rmsd 2.96666e+02 -6.93025e+01 1.95343e-04 DD step 225299999 load imb.: force 21.3% Step Time Lambda 225300000 4506000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05494e+03 1.17228e+04 1.74653e+01 5.83549e+01 -8.93702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39752e+04 -1.49145e+04 -1.23406e+05 3.04346e+04 -9.29718e+04 Temperature Pressure (bar) Constr. rmsd 2.98080e+02 2.44174e+01 1.84782e-04 DD step 225304999 load imb.: force 20.4% Step Time Lambda 225305000 4506100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97361e+03 1.18498e+04 1.72440e+01 6.88552e+01 -8.94814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.50625e+04 -1.23568e+05 3.12046e+04 -9.23635e+04 Temperature Pressure (bar) Constr. rmsd 3.05621e+02 -5.72180e+01 1.92208e-04 DD step 225309999 load imb.: force 22.7% Step Time Lambda 225310000 4506200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19182e+03 1.17776e+04 1.46574e+01 5.40327e+01 -8.92289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39630e+04 -1.49334e+04 -1.23087e+05 3.04122e+04 -9.26750e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -2.37936e+01 2.03544e-04 DD step 225314999 load imb.: force 20.8% Step Time Lambda 225315000 4506300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82484e+03 1.21536e+04 2.06574e+01 8.44021e+01 -8.94040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37781e+04 -1.49339e+04 -1.23032e+05 3.00853e+04 -9.29472e+04 Temperature Pressure (bar) Constr. rmsd 2.94659e+02 -2.85042e+00 1.84514e-04 DD step 225319999 load imb.: force 23.0% Step Time Lambda 225320000 4506400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02283e+03 1.20248e+04 1.93512e+01 7.97150e+01 -8.95539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40328e+04 -1.49008e+04 -1.23341e+05 3.10485e+04 -9.22923e+04 Temperature Pressure (bar) Constr. rmsd 3.04092e+02 -5.75495e+01 1.94601e-04 DD step 225324999 load imb.: force 23.3% Step Time Lambda 225325000 4506500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04612e+03 1.16413e+04 2.61942e+01 5.20979e+01 -8.89541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38274e+04 -1.49064e+04 -1.22922e+05 3.05047e+04 -9.24177e+04 Temperature Pressure (bar) Constr. rmsd 2.98766e+02 7.63655e+01 1.93951e-04 DD step 225329999 load imb.: force 24.4% Step Time Lambda 225330000 4506600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30002e+03 1.20637e+04 2.09625e+01 5.39171e+01 -8.93179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49132e+04 -1.52001e+04 -1.23993e+05 3.09066e+04 -9.30860e+04 Temperature Pressure (bar) Constr. rmsd 3.02703e+02 4.69016e+01 2.00404e-04 DD step 225334999 load imb.: force 21.1% Step Time Lambda 225335000 4506700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09909e+03 1.19404e+04 2.06490e+01 6.14214e+01 -8.88561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45021e+04 -1.50091e+04 -1.23246e+05 3.04310e+04 -9.28149e+04 Temperature Pressure (bar) Constr. rmsd 2.98044e+02 -6.78274e+00 2.04827e-04 DD step 225339999 load imb.: force 20.6% Step Time Lambda 225340000 4506800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04311e+03 1.18580e+04 1.68146e+01 6.12755e+01 -8.99125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38087e+04 -1.49717e+04 -1.23714e+05 3.05267e+04 -9.31871e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 -6.76012e+01 2.04136e-04 DD step 225344999 load imb.: force 25.0% Step Time Lambda 225345000 4506900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09226e+03 1.19556e+04 2.59719e+01 4.39208e+01 -8.95692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43358e+04 -1.49711e+04 -1.23758e+05 3.06487e+04 -9.31096e+04 Temperature Pressure (bar) Constr. rmsd 3.00177e+02 -1.01809e+01 1.93899e-04 DD step 225349999 load imb.: force 20.8% Step Time Lambda 225350000 4507000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10545e+03 1.19987e+04 2.27745e+01 6.62803e+01 -8.94149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40654e+04 -1.49912e+04 -1.23278e+05 3.08069e+04 -9.24714e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 -8.10995e+00 2.00017e-04 DD step 225354999 load imb.: force 21.3% Step Time Lambda 225355000 4507100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97021e+03 1.20556e+04 1.04125e+01 5.62682e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40585e+04 -1.51418e+04 -1.23441e+05 3.06065e+04 -9.28350e+04 Temperature Pressure (bar) Constr. rmsd 2.99763e+02 2.21045e+01 2.00180e-04 DD step 225359999 load imb.: force 24.7% Step Time Lambda 225360000 4507200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96901e+03 1.18639e+04 1.16682e+01 5.88355e+01 -8.94122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42910e+04 -1.50579e+04 -1.23858e+05 3.03726e+04 -9.34852e+04 Temperature Pressure (bar) Constr. rmsd 2.97473e+02 7.44972e+01 1.90199e-04 DD step 225364999 load imb.: force 20.5% Step Time Lambda 225365000 4507300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24965e+03 1.16061e+04 2.27213e+01 4.50930e+01 -8.91551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34573e+04 -1.48899e+04 -1.22579e+05 3.08515e+04 -9.17271e+04 Temperature Pressure (bar) Constr. rmsd 3.02163e+02 -4.12188e+01 1.97200e-04 DD step 225369999 load imb.: force 20.5% Step Time Lambda 225370000 4507400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21224e+03 1.19650e+04 1.13475e+01 5.01566e+01 -8.95776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40447e+04 -1.51199e+04 -1.23503e+05 3.01194e+04 -9.33839e+04 Temperature Pressure (bar) Constr. rmsd 2.94993e+02 8.59095e+01 2.01911e-04 DD step 225374999 load imb.: force 22.7% Step Time Lambda 225375000 4507500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03674e+03 1.18511e+04 2.45761e+01 6.20194e+01 -8.95695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38232e+04 -1.49682e+04 -1.23386e+05 3.03339e+04 -9.30525e+04 Temperature Pressure (bar) Constr. rmsd 2.97093e+02 -3.03024e+01 1.89717e-04 DD step 225379999 load imb.: force 22.2% Step Time Lambda 225380000 4507600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13216e+03 1.19671e+04 1.64885e+01 5.29875e+01 -8.92321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42971e+04 -1.51023e+04 -1.23463e+05 3.04332e+04 -9.30297e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 -4.72626e+01 2.02749e-04 DD step 225384999 load imb.: force 20.7% Step Time Lambda 225385000 4507700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96149e+03 1.19833e+04 1.39217e+01 6.02337e+01 -8.90712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40205e+04 -1.51248e+04 -1.23197e+05 3.11300e+04 -9.20675e+04 Temperature Pressure (bar) Constr. rmsd 3.04890e+02 9.77372e+00 1.89926e-04 DD step 225389999 load imb.: force 24.9% Step Time Lambda 225390000 4507800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14477e+03 1.17202e+04 1.83123e+01 4.12337e+01 -8.89939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36083e+04 -1.50824e+04 -1.22760e+05 3.07357e+04 -9.20245e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 8.13546e+01 1.91207e-04 DD step 225394999 load imb.: force 20.7% Step Time Lambda 225395000 4507900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06429e+03 1.17892e+04 2.37349e+01 6.95250e+01 -8.94470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36777e+04 -1.49434e+04 -1.23121e+05 3.07436e+04 -9.23777e+04 Temperature Pressure (bar) Constr. rmsd 3.01106e+02 1.36155e+01 1.89992e-04 DD step 225399999 load imb.: force 22.0% Step Time Lambda 225400000 4508000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93228e+03 1.18466e+04 1.52717e+01 5.01154e+01 -8.93424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39786e+04 -1.50730e+04 -1.23550e+05 3.04778e+04 -9.30718e+04 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 4.33273e+01 2.11169e-04 DD step 225404999 load imb.: force 21.7% Step Time Lambda 225405000 4508100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34885e+03 1.20827e+04 3.38485e+01 7.60170e+01 -8.85488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.52227e+04 -1.22608e+05 3.10148e+04 -9.15934e+04 Temperature Pressure (bar) Constr. rmsd 3.03763e+02 1.03211e+02 1.95124e-04 DD step 225409999 load imb.: force 20.5% Step Time Lambda 225410000 4508200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04222e+03 1.20436e+04 2.35935e+01 6.29787e+01 -8.95514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47698e+04 -1.51498e+04 -1.24299e+05 3.05372e+04 -9.37614e+04 Temperature Pressure (bar) Constr. rmsd 2.99085e+02 5.14472e+01 2.04289e-04 DD step 225414999 load imb.: force 20.2% Step Time Lambda 225415000 4508300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14325e+03 1.17593e+04 1.37149e+01 6.46413e+01 -8.96911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36148e+04 -1.50144e+04 -1.23339e+05 3.06592e+04 -9.26802e+04 Temperature Pressure (bar) Constr. rmsd 3.00280e+02 3.84592e+00 1.94805e-04 DD step 225419999 load imb.: force 22.0% Step Time Lambda 225420000 4508400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08914e+03 1.17233e+04 1.36440e+01 4.84632e+01 -8.93299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41868e+04 -1.50359e+04 -1.23678e+05 3.10524e+04 -9.26256e+04 Temperature Pressure (bar) Constr. rmsd 3.04131e+02 1.10293e+02 2.05353e-04 DD step 225424999 load imb.: force 21.0% Step Time Lambda 225425000 4508500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02925e+03 1.19997e+04 1.96996e+01 4.49363e+01 -8.98469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43952e+04 -1.51125e+04 -1.24261e+05 3.06058e+04 -9.36552e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -4.03693e+01 1.92713e-04 DD step 225429999 load imb.: force 23.2% Step Time Lambda 225430000 4508600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07389e+03 1.18141e+04 1.92172e+01 5.88573e+01 -8.94401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35878e+04 -1.49274e+04 -1.22989e+05 3.10030e+04 -9.19863e+04 Temperature Pressure (bar) Constr. rmsd 3.03646e+02 5.70893e+01 1.98830e-04 DD step 225434999 load imb.: force 22.0% Step Time Lambda 225435000 4508700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03299e+03 1.18413e+04 1.49689e+01 6.80503e+01 -8.87879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37153e+04 -1.49806e+04 -1.22527e+05 3.08516e+04 -9.16749e+04 Temperature Pressure (bar) Constr. rmsd 3.02164e+02 -5.14761e+01 1.84634e-04 DD step 225439999 load imb.: force 22.6% Step Time Lambda 225440000 4508800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11499e+03 1.19209e+04 2.48966e+01 7.40025e+01 -8.99398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38031e+04 -1.49944e+04 -1.23602e+05 3.12589e+04 -9.23435e+04 Temperature Pressure (bar) Constr. rmsd 3.06154e+02 -5.12659e+01 1.96198e-04 DD step 225444999 load imb.: force 21.7% Step Time Lambda 225445000 4508900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97001e+03 1.21280e+04 3.05384e+01 4.49472e+01 -8.91543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42273e+04 -1.49685e+04 -1.23177e+05 3.09002e+04 -9.22764e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 8.36193e+01 2.01878e-04 DD step 225449999 load imb.: force 20.8% Step Time Lambda 225450000 4509000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30622e+03 1.21175e+04 1.36258e+01 3.96431e+01 -8.94138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46335e+04 -1.51764e+04 -1.23747e+05 3.01690e+04 -9.35778e+04 Temperature Pressure (bar) Constr. rmsd 2.95479e+02 4.51136e+01 1.91033e-04 DD step 225454999 load imb.: force 21.9% Step Time Lambda 225455000 4509100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94317e+03 1.18198e+04 9.93089e+00 6.61242e+01 -8.89412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33978e+04 -1.49129e+04 -1.22413e+05 3.04325e+04 -9.19804e+04 Temperature Pressure (bar) Constr. rmsd 2.98059e+02 -8.46427e+01 2.11855e-04 DD step 225459999 load imb.: force 24.2% Step Time Lambda 225460000 4509200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00158e+03 1.18199e+04 2.24998e+01 5.78653e+01 -8.96036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37896e+04 -1.50100e+04 -1.23501e+05 3.03158e+04 -9.31856e+04 Temperature Pressure (bar) Constr. rmsd 2.96916e+02 -9.26142e+01 2.00145e-04 DD step 225464999 load imb.: force 24.5% Step Time Lambda 225465000 4509300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03998e+03 1.22104e+04 1.93332e+01 5.38025e+01 -8.91716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40231e+04 -1.51539e+04 -1.23025e+05 3.07974e+04 -9.22277e+04 Temperature Pressure (bar) Constr. rmsd 3.01633e+02 -1.13862e+02 2.06099e-04 DD step 225469999 load imb.: force 21.7% Step Time Lambda 225470000 4509400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24232e+03 1.19389e+04 1.26398e+01 6.45206e+01 -8.93327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44074e+04 -1.50913e+04 -1.23573e+05 3.05162e+04 -9.30568e+04 Temperature Pressure (bar) Constr. rmsd 2.98879e+02 -2.11266e+01 1.97388e-04 DD step 225474999 load imb.: force 21.3% Step Time Lambda 225475000 4509500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88313e+03 1.19633e+04 2.19292e+01 6.48709e+01 -8.89331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46289e+04 -1.50246e+04 -1.23653e+05 3.04841e+04 -9.31692e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 -5.32771e+01 2.02939e-04 DD step 225479999 load imb.: force 21.9% Step Time Lambda 225480000 4509600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23613e+03 1.17156e+04 1.33847e+01 5.89677e+01 -8.93048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38402e+04 -1.49583e+04 -1.23079e+05 3.04920e+04 -9.25873e+04 Temperature Pressure (bar) Constr. rmsd 2.98642e+02 2.77074e+01 1.88268e-04 DD step 225484999 load imb.: force 23.3% Step Time Lambda 225485000 4509700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03185e+03 1.18427e+04 2.10583e+01 7.42849e+01 -8.94983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37182e+04 -1.51253e+04 -1.23372e+05 3.05470e+04 -9.28249e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 2.62329e+01 1.99211e-04 DD step 225489999 load imb.: force 22.2% Step Time Lambda 225490000 4509800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94817e+03 1.18611e+04 2.14653e+01 5.67785e+01 -8.91430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39580e+04 -1.49736e+04 -1.23187e+05 3.05539e+04 -9.26331e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 -4.45661e+01 1.95195e-04 DD step 225494999 load imb.: force 20.1% Step Time Lambda 225495000 4509900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02974e+03 1.18329e+04 2.33576e+01 5.68567e+01 -8.92723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40765e+04 -1.49331e+04 -1.23339e+05 3.07777e+04 -9.25615e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 -3.98313e+01 2.02827e-04 Writing checkpoint, step 225497060 at Wed Apr 8 21:22:38 2015 DD step 225499999 load imb.: force 22.8% Step Time Lambda 225500000 4510000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17176e+03 1.18337e+04 2.06783e+01 4.20373e+01 -8.91858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42105e+04 -1.50162e+04 -1.23344e+05 3.06582e+04 -9.26862e+04 Temperature Pressure (bar) Constr. rmsd 3.00270e+02 1.02302e+01 1.94750e-04 DD step 225504999 load imb.: force 21.4% Step Time Lambda 225505000 4510100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99862e+03 1.19530e+04 1.11935e+01 6.38375e+01 -8.96159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40235e+04 -1.49797e+04 -1.23593e+05 3.09088e+04 -9.26837e+04 Temperature Pressure (bar) Constr. rmsd 3.02724e+02 4.42290e+01 1.84154e-04 DD step 225509999 load imb.: force 20.8% Step Time Lambda 225510000 4510200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07408e+03 1.20113e+04 1.47049e+01 6.46259e+01 -8.94634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36099e+04 -1.50179e+04 -1.22926e+05 3.04895e+04 -9.24370e+04 Temperature Pressure (bar) Constr. rmsd 2.98617e+02 -2.72206e+00 1.93959e-04 DD step 225514999 load imb.: force 21.1% Step Time Lambda 225515000 4510300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99621e+03 1.20585e+04 7.67395e+00 5.31934e+01 -8.88576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41062e+04 -1.49455e+04 -1.22794e+05 3.06831e+04 -9.21106e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 -1.10531e+02 1.96241e-04 DD step 225519999 load imb.: force 21.7% Step Time Lambda 225520000 4510400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00639e+03 1.17940e+04 1.03555e+01 4.34228e+01 -8.89692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34990e+04 -1.49554e+04 -1.22569e+05 3.05767e+04 -9.19928e+04 Temperature Pressure (bar) Constr. rmsd 2.99471e+02 -1.98702e+01 1.96929e-04 DD step 225524999 load imb.: force 23.3% Step Time Lambda 225525000 4510500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29841e+03 1.20096e+04 1.40752e+01 7.30797e+01 -8.93403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38573e+04 -1.51483e+04 -1.22951e+05 3.04276e+04 -9.25232e+04 Temperature Pressure (bar) Constr. rmsd 2.98012e+02 -6.81767e+00 2.03419e-04 DD step 225529999 load imb.: force 24.5% Step Time Lambda 225530000 4510600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11273e+03 1.19916e+04 1.78069e+01 6.25649e+01 -8.89247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.50620e+04 -1.23368e+05 3.06232e+04 -9.27451e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 -1.00482e+01 2.01618e-04 DD step 225534999 load imb.: force 26.3% Step Time Lambda 225535000 4510700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07345e+03 1.20304e+04 1.50229e+01 6.18017e+01 -8.94356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.51193e+04 -1.23431e+05 3.04446e+04 -9.29867e+04 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 3.38252e+01 2.00126e-04 DD step 225539999 load imb.: force 19.9% Step Time Lambda 225540000 4510800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00180e+03 1.19392e+04 1.13274e+01 3.60070e+01 -8.92382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43867e+04 -1.51825e+04 -1.23819e+05 3.02236e+04 -9.35955e+04 Temperature Pressure (bar) Constr. rmsd 2.96013e+02 -6.83525e+01 1.94444e-04 DD step 225544999 load imb.: force 22.1% Step Time Lambda 225545000 4510900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08258e+03 1.22183e+04 1.66163e+01 3.80313e+01 -8.84359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44560e+04 -1.51979e+04 -1.22734e+05 3.05689e+04 -9.21653e+04 Temperature Pressure (bar) Constr. rmsd 2.99395e+02 8.37959e+01 2.08852e-04 DD step 225549999 load imb.: force 22.9% Step Time Lambda 225550000 4511000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18239e+03 1.20295e+04 2.29341e+01 5.27993e+01 -8.92602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42164e+04 -1.51323e+04 -1.23321e+05 3.02604e+04 -9.30609e+04 Temperature Pressure (bar) Constr. rmsd 2.96374e+02 -3.77471e+01 1.97296e-04 DD step 225554999 load imb.: force 20.0% Step Time Lambda 225555000 4511100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24948e+03 1.21169e+04 1.40189e+01 6.92388e+01 -8.95216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41624e+04 -1.51467e+04 -1.23381e+05 3.07325e+04 -9.26485e+04 Temperature Pressure (bar) Constr. rmsd 3.00997e+02 1.48125e+01 2.04587e-04 DD step 225559999 load imb.: force 19.9% Step Time Lambda 225560000 4511200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00792e+03 1.20233e+04 1.71016e+01 5.91897e+01 -8.92099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39326e+04 -1.48344e+04 -1.22869e+05 3.07386e+04 -9.21308e+04 Temperature Pressure (bar) Constr. rmsd 3.01057e+02 3.06568e+01 2.00980e-04 DD step 225564999 load imb.: force 22.0% Step Time Lambda 225565000 4511300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06048e+03 1.17659e+04 3.01325e+01 7.79308e+01 -8.94047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34773e+04 -1.49831e+04 -1.22931e+05 3.06123e+04 -9.23184e+04 Temperature Pressure (bar) Constr. rmsd 2.99820e+02 -4.26374e+01 1.95373e-04 DD step 225569999 load imb.: force 22.2% Step Time Lambda 225570000 4511400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03383e+03 1.18162e+04 1.43814e+01 4.89733e+01 -8.89958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38432e+04 -1.49460e+04 -1.22872e+05 3.03010e+04 -9.25705e+04 Temperature Pressure (bar) Constr. rmsd 2.96772e+02 4.03760e+01 1.95546e-04 DD step 225574999 load imb.: force 22.1% Step Time Lambda 225575000 4511500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95504e+03 1.18980e+04 1.43788e+01 5.56324e+01 -8.87844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37895e+04 -1.48508e+04 -1.22502e+05 3.05623e+04 -9.19394e+04 Temperature Pressure (bar) Constr. rmsd 2.99331e+02 4.36241e+01 2.14606e-04 DD step 225579999 load imb.: force 22.9% Step Time Lambda 225580000 4511600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04572e+03 1.18636e+04 1.03724e+01 7.40346e+01 -8.92540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40020e+04 -1.51399e+04 -1.23402e+05 3.09575e+04 -9.24448e+04 Temperature Pressure (bar) Constr. rmsd 3.03201e+02 2.92382e+01 2.13838e-04 DD step 225584999 load imb.: force 26.2% Step Time Lambda 225585000 4511700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08252e+03 1.16869e+04 2.19932e+01 7.18967e+01 -8.89055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40717e+04 -1.49374e+04 -1.23051e+05 3.06384e+04 -9.24129e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 4.59003e+01 1.91623e-04 DD step 225589999 load imb.: force 20.7% Step Time Lambda 225590000 4511800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09433e+03 1.20583e+04 2.53972e+01 4.38513e+01 -8.93525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.51980e+04 -1.23934e+05 3.02971e+04 -9.36374e+04 Temperature Pressure (bar) Constr. rmsd 2.96733e+02 -1.60086e+01 1.86791e-04 DD step 225594999 load imb.: force 21.6% Step Time Lambda 225595000 4511900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89892e+03 1.19396e+04 8.88794e+00 7.98489e+01 -8.90376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36159e+04 -1.49544e+04 -1.22681e+05 3.10690e+04 -9.16116e+04 Temperature Pressure (bar) Constr. rmsd 3.04293e+02 6.21879e+01 2.01049e-04 DD step 225599999 load imb.: force 23.0% Step Time Lambda 225600000 4512000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96755e+03 1.19542e+04 1.38340e+01 5.58184e+01 -8.93724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41410e+04 -1.50141e+04 -1.23536e+05 3.05236e+04 -9.30126e+04 Temperature Pressure (bar) Constr. rmsd 2.98951e+02 1.33579e+01 1.93741e-04 DD step 225604999 load imb.: force 19.8% Step Time Lambda 225605000 4512100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91630e+03 1.19759e+04 8.59703e+00 7.50632e+01 -8.87144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44726e+04 -1.50275e+04 -1.23239e+05 3.08615e+04 -9.23771e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -3.36937e+01 1.97060e-04 DD step 225609999 load imb.: force 21.1% Step Time Lambda 225610000 4512200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36197e+03 1.17908e+04 1.19900e+01 5.77972e+01 -8.93188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38259e+04 -1.51140e+04 -1.23036e+05 3.04269e+04 -9.26093e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 1.36724e+02 1.86687e-04 DD step 225614999 load imb.: force 22.6% Step Time Lambda 225615000 4512300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17566e+03 1.19193e+04 1.12083e+01 5.71611e+01 -8.93924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39760e+04 -1.48927e+04 -1.23098e+05 3.02129e+04 -9.28848e+04 Temperature Pressure (bar) Constr. rmsd 2.95909e+02 4.30577e+01 1.91784e-04 DD step 225619999 load imb.: force 21.0% Step Time Lambda 225620000 4512400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02555e+03 1.19129e+04 2.43212e+01 4.68661e+01 -8.89162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39408e+04 -1.50929e+04 -1.22940e+05 3.06874e+04 -9.22528e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 7.45572e+01 2.00911e-04 DD step 225624999 load imb.: force 24.5% Step Time Lambda 225625000 4512500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11351e+03 1.18806e+04 2.06537e+01 7.94429e+01 -8.94745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40365e+04 -1.50961e+04 -1.23513e+05 3.03334e+04 -9.31795e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 -2.20471e+01 1.88758e-04 DD step 225629999 load imb.: force 21.7% Step Time Lambda 225630000 4512600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95303e+03 1.20972e+04 1.13058e+01 7.30164e+01 -8.94752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42763e+04 -1.50748e+04 -1.23692e+05 3.06200e+04 -9.30717e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 -6.01118e+01 1.97268e-04 DD step 225634999 load imb.: force 23.5% Step Time Lambda 225635000 4512700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01720e+03 1.19505e+04 1.34766e+01 5.63340e+01 -8.89154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41750e+04 -1.50565e+04 -1.23109e+05 3.05244e+04 -9.25850e+04 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 3.65765e+01 1.97250e-04 DD step 225639999 load imb.: force 20.4% Step Time Lambda 225640000 4512800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03212e+03 1.19564e+04 1.79065e+01 7.32156e+01 -8.89119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44034e+04 -1.50432e+04 -1.23279e+05 3.07135e+04 -9.25653e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 -1.13773e+01 2.00634e-04 DD step 225644999 load imb.: force 21.0% Step Time Lambda 225645000 4512900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84636e+03 1.20163e+04 1.99224e+01 6.07463e+01 -8.89841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40548e+04 -1.50079e+04 -1.23104e+05 3.08524e+04 -9.22511e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 1.82072e+00 1.93743e-04 DD step 225649999 load imb.: force 25.1% Step Time Lambda 225650000 4513000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04838e+03 1.19855e+04 1.34010e+01 5.99549e+01 -8.84674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39503e+04 -1.50889e+04 -1.22399e+05 3.11223e+04 -9.12770e+04 Temperature Pressure (bar) Constr. rmsd 3.04815e+02 -5.00701e+01 1.95916e-04 DD step 225654999 load imb.: force 22.6% Step Time Lambda 225655000 4513100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01664e+03 1.19133e+04 1.31705e+01 6.43192e+01 -8.89390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.50084e+04 -1.23008e+05 3.10942e+04 -9.19138e+04 Temperature Pressure (bar) Constr. rmsd 3.04539e+02 -3.47822e+01 1.84514e-04 DD step 225659999 load imb.: force 21.6% Step Time Lambda 225660000 4513200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10620e+03 1.18220e+04 1.56730e+01 5.89789e+01 -8.92436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37590e+04 -1.50647e+04 -1.23064e+05 3.10408e+04 -9.20237e+04 Temperature Pressure (bar) Constr. rmsd 3.04017e+02 3.39201e+01 2.11992e-04 DD step 225664999 load imb.: force 22.6% Step Time Lambda 225665000 4513300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90415e+03 1.19025e+04 1.00873e+01 5.48263e+01 -8.88628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39359e+04 -1.50288e+04 -1.22956e+05 3.07404e+04 -9.22155e+04 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 1.00381e+01 1.98093e-04 DD step 225669999 load imb.: force 23.2% Step Time Lambda 225670000 4513400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90994e+03 1.18515e+04 9.25801e+00 3.78106e+01 -8.92517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38593e+04 -1.49830e+04 -1.23286e+05 3.07393e+04 -9.25462e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 -9.48222e+01 2.00417e-04 DD step 225674999 load imb.: force 20.6% Step Time Lambda 225675000 4513500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97580e+03 1.19280e+04 1.03442e+01 4.94765e+01 -8.92716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42434e+04 -1.51408e+04 -1.23692e+05 3.05392e+04 -9.31530e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 3.00341e+01 1.91657e-04 DD step 225679999 load imb.: force 23.0% Step Time Lambda 225680000 4513600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77243e+03 1.18750e+04 1.80398e+01 6.45327e+01 -8.91887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38834e+04 -1.49603e+04 -1.23302e+05 3.08431e+04 -9.24593e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 -4.44589e+01 1.89048e-04 DD step 225684999 load imb.: force 23.3% Step Time Lambda 225685000 4513700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07913e+03 1.19968e+04 2.25296e+01 4.00730e+01 -8.89295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40197e+04 -1.50431e+04 -1.22854e+05 3.12942e+04 -9.15597e+04 Temperature Pressure (bar) Constr. rmsd 3.06498e+02 4.55339e+01 2.05548e-04 DD step 225689999 load imb.: force 21.1% Step Time Lambda 225690000 4513800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04709e+03 1.18514e+04 1.42547e+01 5.87590e+01 -8.89781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41398e+04 -1.50605e+04 -1.23207e+05 3.11327e+04 -9.20741e+04 Temperature Pressure (bar) Constr. rmsd 3.04917e+02 1.29459e+02 1.90818e-04 DD step 225694999 load imb.: force 22.6% Step Time Lambda 225695000 4513900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11772e+03 1.18740e+04 6.17668e+00 6.19169e+01 -8.92163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32553e+04 -1.49620e+04 -1.22374e+05 3.06289e+04 -9.17449e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 4.25784e+01 1.93636e-04 DD step 225699999 load imb.: force 25.5% Step Time Lambda 225700000 4514000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12778e+03 1.19516e+04 1.70078e+01 5.70925e+01 -8.90387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44703e+04 -1.51020e+04 -1.23457e+05 3.00905e+04 -9.33670e+04 Temperature Pressure (bar) Constr. rmsd 2.94710e+02 1.37826e+01 1.88366e-04 DD step 225704999 load imb.: force 22.9% Step Time Lambda 225705000 4514100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96700e+03 1.18562e+04 7.23055e+00 4.63556e+01 -8.87914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39584e+04 -1.50377e+04 -1.22911e+05 3.07073e+04 -9.22034e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 2.09723e+01 2.00015e-04 DD step 225709999 load imb.: force 21.5% Step Time Lambda 225710000 4514200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04574e+03 1.20154e+04 7.84587e+00 5.50182e+01 -8.90898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41895e+04 -1.50708e+04 -1.23226e+05 3.05426e+04 -9.26834e+04 Temperature Pressure (bar) Constr. rmsd 2.99138e+02 1.37657e+01 2.05910e-04 DD step 225714999 load imb.: force 23.2% Step Time Lambda 225715000 4514300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07641e+03 1.20697e+04 1.70499e+01 5.48273e+01 -8.92841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42954e+04 -1.51460e+04 -1.23507e+05 3.10296e+04 -9.24779e+04 Temperature Pressure (bar) Constr. rmsd 3.03907e+02 2.54569e+01 1.95906e-04 DD step 225719999 load imb.: force 20.6% Step Time Lambda 225720000 4514400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05068e+03 1.20536e+04 1.20363e+01 4.68072e+01 -8.90699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36093e+04 -1.51299e+04 -1.22646e+05 3.05568e+04 -9.20892e+04 Temperature Pressure (bar) Constr. rmsd 2.99277e+02 -8.49193e+01 2.00525e-04 DD step 225724999 load imb.: force 20.2% Step Time Lambda 225725000 4514500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05658e+03 1.18667e+04 1.24666e+01 4.51172e+01 -8.93580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37220e+04 -1.49730e+04 -1.23072e+05 3.06614e+04 -9.24107e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 6.95263e+01 1.96219e-04 DD step 225729999 load imb.: force 23.5% Step Time Lambda 225730000 4514600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96706e+03 1.18426e+04 1.81563e+01 6.25510e+01 -8.91965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41136e+04 -1.49712e+04 -1.23391e+05 3.09576e+04 -9.24334e+04 Temperature Pressure (bar) Constr. rmsd 3.03202e+02 3.85751e+01 1.95019e-04 DD step 225734999 load imb.: force 24.9% Step Time Lambda 225735000 4514700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95237e+03 1.19694e+04 1.66709e+01 5.88088e+01 -8.90663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39959e+04 -1.49796e+04 -1.23045e+05 3.06061e+04 -9.24384e+04 Temperature Pressure (bar) Constr. rmsd 2.99760e+02 2.40121e+01 1.97275e-04 DD step 225739999 load imb.: force 24.8% Step Time Lambda 225740000 4514800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01905e+03 1.18703e+04 2.88258e+01 6.09824e+01 -8.92660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38667e+04 -1.49875e+04 -1.23141e+05 3.07891e+04 -9.23519e+04 Temperature Pressure (bar) Constr. rmsd 3.01552e+02 6.15206e+01 1.98338e-04 DD step 225744999 load imb.: force 22.5% Step Time Lambda 225745000 4514900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98663e+03 1.19022e+04 1.56722e+01 5.87629e+01 -8.89661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40797e+04 -1.49668e+04 -1.23049e+05 3.02469e+04 -9.28025e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 8.92082e+00 1.94028e-04 DD step 225749999 load imb.: force 23.9% Step Time Lambda 225750000 4515000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96093e+03 1.17978e+04 1.65316e+01 6.35517e+01 -8.94340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41790e+04 -1.49769e+04 -1.23751e+05 3.07976e+04 -9.29535e+04 Temperature Pressure (bar) Constr. rmsd 3.01635e+02 3.96326e+01 1.94095e-04 DD step 225754999 load imb.: force 24.2% Step Time Lambda 225755000 4515100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21623e+03 1.18645e+04 2.40668e+01 4.64600e+01 -8.94454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43695e+04 -1.51094e+04 -1.23773e+05 3.06741e+04 -9.30990e+04 Temperature Pressure (bar) Constr. rmsd 3.00426e+02 4.55561e+01 2.00039e-04 DD step 225759999 load imb.: force 23.3% Step Time Lambda 225760000 4515200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10513e+03 1.19138e+04 1.96938e+01 4.33440e+01 -8.90772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48973e+04 -1.50935e+04 -1.23986e+05 3.07017e+04 -9.32844e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 7.15626e+01 1.92796e-04 DD step 225764999 load imb.: force 23.6% Step Time Lambda 225765000 4515300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01171e+03 1.18614e+04 1.14222e+01 7.24144e+01 -8.90922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45276e+04 -1.51202e+04 -1.23783e+05 3.06295e+04 -9.31536e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 -6.86019e+01 1.95539e-04 DD step 225769999 load imb.: force 22.9% Step Time Lambda 225770000 4515400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91966e+03 1.18463e+04 8.29090e+00 6.35835e+01 -8.92452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37062e+04 -1.51311e+04 -1.23245e+05 3.04325e+04 -9.28121e+04 Temperature Pressure (bar) Constr. rmsd 2.98060e+02 4.54178e+01 1.99124e-04 DD step 225774999 load imb.: force 19.1% Step Time Lambda 225775000 4515500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89986e+03 1.18549e+04 6.95578e+00 6.34821e+01 -8.98570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35585e+04 -1.48713e+04 -1.23462e+05 3.05959e+04 -9.28658e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 1.03886e+01 2.00150e-04 DD step 225779999 load imb.: force 21.7% Step Time Lambda 225780000 4515600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05503e+03 1.19550e+04 2.51193e+01 5.94954e+01 -8.94882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37695e+04 -1.50289e+04 -1.23192e+05 3.07442e+04 -9.24478e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 3.71181e+01 1.89524e-04 DD step 225784999 load imb.: force 21.8% Step Time Lambda 225785000 4515700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17445e+03 1.17703e+04 1.94064e+01 4.87686e+01 -8.93105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31888e+04 -1.50870e+04 -1.22573e+05 3.04540e+04 -9.21194e+04 Temperature Pressure (bar) Constr. rmsd 2.98270e+02 5.67104e+01 1.97915e-04 DD step 225789999 load imb.: force 21.8% Step Time Lambda 225790000 4515800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98884e+03 1.17488e+04 1.13499e+01 6.11075e+01 -8.87303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39787e+04 -1.49331e+04 -1.22832e+05 3.03663e+04 -9.24656e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 2.90700e+01 1.94448e-04 DD step 225794999 load imb.: force 20.7% Step Time Lambda 225795000 4515900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99930e+03 1.20367e+04 1.90213e+01 4.79690e+01 -8.91335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45417e+04 -1.51223e+04 -1.23695e+05 3.12847e+04 -9.24099e+04 Temperature Pressure (bar) Constr. rmsd 3.06406e+02 -1.65864e+01 1.82362e-04 DD step 225799999 load imb.: force 24.1% Step Time Lambda 225800000 4516000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12129e+03 1.17632e+04 1.39476e+01 4.30237e+01 -8.82346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42333e+04 -1.51471e+04 -1.22674e+05 3.09355e+04 -9.17380e+04 Temperature Pressure (bar) Constr. rmsd 3.02986e+02 4.91186e+00 2.06614e-04 DD step 225804999 load imb.: force 22.2% Step Time Lambda 225805000 4516100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16048e+03 1.18344e+04 1.31591e+01 5.37126e+01 -8.86547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38020e+04 -1.51141e+04 -1.22509e+05 3.04846e+04 -9.20245e+04 Temperature Pressure (bar) Constr. rmsd 2.98569e+02 -1.86739e+00 1.93371e-04 DD step 225809999 load imb.: force 22.7% Step Time Lambda 225810000 4516200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18900e+03 1.17636e+04 1.18526e+01 6.39760e+01 -8.87938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39920e+04 -1.50535e+04 -1.22811e+05 3.06284e+04 -9.21824e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -2.28441e+01 1.99325e-04 DD step 225814999 load imb.: force 24.5% Step Time Lambda 225815000 4516300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02738e+03 1.20867e+04 1.96042e+01 6.35906e+01 -8.98349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40844e+04 -1.48986e+04 -1.23621e+05 3.03364e+04 -9.32843e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 -2.07630e+01 1.90754e-04 DD step 225819999 load imb.: force 25.1% Step Time Lambda 225820000 4516400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16027e+03 1.20310e+04 2.32882e+01 3.38045e+01 -8.94414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40607e+04 -1.50205e+04 -1.23274e+05 3.07033e+04 -9.25708e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 -7.13610e+01 1.99482e-04 DD step 225824999 load imb.: force 23.2% Step Time Lambda 225825000 4516500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92125e+03 1.20397e+04 2.85897e+01 4.60294e+01 -8.87667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47102e+04 -1.51255e+04 -1.23567e+05 3.07921e+04 -9.27748e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 4.17826e+01 1.92377e-04 DD step 225829999 load imb.: force 25.5% Step Time Lambda 225830000 4516600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79511e+03 1.17215e+04 8.72187e+00 7.83699e+01 -8.90235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37706e+04 -1.48628e+04 -1.23053e+05 3.08567e+04 -9.21967e+04 Temperature Pressure (bar) Constr. rmsd 3.02214e+02 1.25143e+01 2.00951e-04 DD step 225834999 load imb.: force 21.5% Step Time Lambda 225835000 4516700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04334e+03 1.16731e+04 2.22766e+01 6.24042e+01 -8.91364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41702e+04 -1.49383e+04 -1.23444e+05 3.05832e+04 -9.28605e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 6.26458e+01 1.98037e-04 DD step 225839999 load imb.: force 22.7% Step Time Lambda 225840000 4516800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07056e+03 1.18429e+04 1.99591e+01 7.17286e+01 -8.93127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33876e+04 -1.49557e+04 -1.22651e+05 3.06119e+04 -9.20391e+04 Temperature Pressure (bar) Constr. rmsd 2.99816e+02 9.49058e+00 1.94878e-04 DD step 225844999 load imb.: force 20.4% Step Time Lambda 225845000 4516900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04147e+03 1.20988e+04 1.12684e+01 7.98918e+01 -8.97201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36249e+04 -1.51538e+04 -1.23267e+05 3.03868e+04 -9.28806e+04 Temperature Pressure (bar) Constr. rmsd 2.97611e+02 -3.36205e+01 2.04372e-04 DD step 225849999 load imb.: force 21.9% Step Time Lambda 225850000 4517000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03650e+03 1.20448e+04 1.78282e+01 5.73812e+01 -8.97812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30626e+04 -1.51969e+04 -1.22884e+05 3.09271e+04 -9.19571e+04 Temperature Pressure (bar) Constr. rmsd 3.02903e+02 -1.88928e+02 2.06698e-04 DD step 225854999 load imb.: force 23.5% Step Time Lambda 225855000 4517100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09221e+03 1.17949e+04 1.72321e+01 5.03868e+01 -8.99002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39605e+04 -1.49693e+04 -1.23875e+05 3.05904e+04 -9.32848e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 1.37700e+01 1.98438e-04 DD step 225859999 load imb.: force 22.1% Step Time Lambda 225860000 4517200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15364e+03 1.17796e+04 2.87768e+01 5.41861e+01 -8.90222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34468e+04 -1.49373e+04 -1.22390e+05 3.07419e+04 -9.16482e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 -5.76145e+01 1.92234e-04 DD step 225864999 load imb.: force 19.6% Step Time Lambda 225865000 4517300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31734e+03 1.18395e+04 1.70428e+01 4.79432e+01 -8.92361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40269e+04 -1.51355e+04 -1.23177e+05 3.08899e+04 -9.22868e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 1.02317e+02 1.99995e-04 DD step 225869999 load imb.: force 25.1% Step Time Lambda 225870000 4517400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98331e+03 1.17830e+04 3.07948e+01 5.66201e+01 -8.95473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34631e+04 -1.50443e+04 -1.23201e+05 3.11835e+04 -9.20175e+04 Temperature Pressure (bar) Constr. rmsd 3.05415e+02 -6.29553e+01 2.05650e-04 DD step 225874999 load imb.: force 20.5% Step Time Lambda 225875000 4517500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02306e+03 1.18410e+04 1.17853e+01 5.04899e+01 -8.91035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39858e+04 -1.49493e+04 -1.23112e+05 3.06959e+04 -9.24163e+04 Temperature Pressure (bar) Constr. rmsd 3.00639e+02 -9.00693e+01 1.97177e-04 DD step 225879999 load imb.: force 22.8% Step Time Lambda 225880000 4517600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05071e+03 1.20325e+04 2.46229e+01 7.16619e+01 -8.90267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.51495e+04 -1.23532e+05 3.04267e+04 -9.31050e+04 Temperature Pressure (bar) Constr. rmsd 2.98003e+02 1.09844e+01 1.92574e-04 DD step 225884999 load imb.: force 23.6% Step Time Lambda 225885000 4517700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22640e+03 1.19283e+04 2.39389e+01 7.32164e+01 -8.95831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.51334e+04 -1.24044e+05 3.06438e+04 -9.34006e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 2.14011e+01 2.03267e-04 DD step 225889999 load imb.: force 21.1% Step Time Lambda 225890000 4517800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83763e+03 1.19475e+04 1.45424e+01 6.23497e+01 -8.95082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40380e+04 -1.50499e+04 -1.23734e+05 3.06789e+04 -9.30552e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 -1.10195e+02 1.87907e-04 DD step 225894999 load imb.: force 19.8% Step Time Lambda 225895000 4517900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16711e+03 1.18829e+04 1.48147e+01 5.71874e+01 -8.96265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.50320e+04 -1.23543e+05 3.10911e+04 -9.24515e+04 Temperature Pressure (bar) Constr. rmsd 3.04509e+02 1.13875e+02 1.88959e-04 DD step 225899999 load imb.: force 22.9% Step Time Lambda 225900000 4518000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05150e+03 1.18378e+04 1.49351e+01 4.70271e+01 -8.97235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34202e+04 -1.48941e+04 -1.23086e+05 3.03203e+04 -9.27661e+04 Temperature Pressure (bar) Constr. rmsd 2.96961e+02 -3.13614e+00 1.93678e-04 DD step 225904999 load imb.: force 25.6% Step Time Lambda 225905000 4518100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91938e+03 1.18233e+04 1.32696e+01 6.65499e+01 -8.91056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44189e+04 -1.49156e+04 -1.23618e+05 3.09247e+04 -9.26929e+04 Temperature Pressure (bar) Constr. rmsd 3.02880e+02 5.32627e+01 1.86626e-04 DD step 225909999 load imb.: force 21.8% Step Time Lambda 225910000 4518200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11049e+03 1.18899e+04 1.22682e+01 5.59488e+01 -8.97009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39144e+04 -1.50858e+04 -1.23632e+05 3.04411e+04 -9.31913e+04 Temperature Pressure (bar) Constr. rmsd 2.98144e+02 -9.67894e+01 1.97679e-04 DD step 225914999 load imb.: force 24.6% Step Time Lambda 225915000 4518300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99465e+03 1.17347e+04 1.59686e+01 5.75477e+01 -8.93568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35766e+04 -1.50035e+04 -1.23134e+05 3.05182e+04 -9.26159e+04 Temperature Pressure (bar) Constr. rmsd 2.98898e+02 -7.41181e+01 1.99073e-04 DD step 225919999 load imb.: force 21.5% Step Time Lambda 225920000 4518400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09024e+03 1.20563e+04 1.70121e+01 6.45396e+01 -8.93376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42885e+04 -1.50362e+04 -1.23434e+05 3.09386e+04 -9.24956e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 5.04204e+01 2.01524e-04 DD step 225924999 load imb.: force 20.0% Step Time Lambda 225925000 4518500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99906e+03 1.16818e+04 2.36841e+01 7.61761e+01 -8.91202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35309e+04 -1.49864e+04 -1.22857e+05 3.00270e+04 -9.28298e+04 Temperature Pressure (bar) Constr. rmsd 2.94088e+02 1.89520e+01 1.82527e-04 DD step 225929999 load imb.: force 21.3% Step Time Lambda 225930000 4518600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94632e+03 1.16403e+04 1.76750e+01 4.39140e+01 -8.91111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38173e+04 -1.50215e+04 -1.23302e+05 3.05927e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 6.18001e+01 1.93829e-04 DD step 225934999 load imb.: force 19.3% Step Time Lambda 225935000 4518700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21367e+03 1.20332e+04 1.76880e+01 4.82707e+01 -8.92334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.51465e+04 -1.22863e+05 3.04967e+04 -9.23663e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 -1.06114e+00 1.94921e-04 DD step 225939999 load imb.: force 21.2% Step Time Lambda 225940000 4518800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99033e+03 1.18109e+04 1.69041e+01 4.95102e+01 -8.92871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40182e+04 -1.50488e+04 -1.23486e+05 3.09094e+04 -9.25770e+04 Temperature Pressure (bar) Constr. rmsd 3.02730e+02 -4.52037e+01 1.99028e-04 DD step 225944999 load imb.: force 21.7% Step Time Lambda 225945000 4518900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03735e+03 1.19897e+04 2.97629e+01 5.85761e+01 -8.94840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40395e+04 -1.50946e+04 -1.23503e+05 3.10702e+04 -9.24326e+04 Temperature Pressure (bar) Constr. rmsd 3.04304e+02 -5.16161e+01 1.93449e-04 DD step 225949999 load imb.: force 21.9% Step Time Lambda 225950000 4519000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96520e+03 1.19415e+04 1.41317e+01 5.60387e+01 -8.95431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39139e+04 -1.49919e+04 -1.23472e+05 3.05709e+04 -9.29012e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 2.58833e+01 2.03834e-04 Writing checkpoint, step 225954905 at Wed Apr 8 21:37:38 2015 DD step 225954999 load imb.: force 21.3% Step Time Lambda 225955000 4519100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12646e+03 1.18118e+04 2.73986e+01 6.58599e+01 -8.96319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33446e+04 -1.49403e+04 -1.22885e+05 3.07865e+04 -9.20988e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 -6.10349e+01 1.96357e-04 DD step 225959999 load imb.: force 23.9% Step Time Lambda 225960000 4519200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94032e+03 1.21395e+04 7.41239e+00 6.94894e+01 -8.95922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43492e+04 -1.50325e+04 -1.23817e+05 3.07176e+04 -9.30996e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -3.10799e+01 2.01823e-04 DD step 225964999 load imb.: force 21.0% Step Time Lambda 225965000 4519300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13162e+03 1.18772e+04 1.06726e+01 4.73996e+01 -8.94603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41184e+04 -1.50784e+04 -1.23590e+05 3.04148e+04 -9.31754e+04 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 7.15834e+01 1.97872e-04 DD step 225969999 load imb.: force 20.7% Step Time Lambda 225970000 4519400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03536e+03 1.19388e+04 1.68281e+01 5.99912e+01 -8.93593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41663e+04 -1.47679e+04 -1.23243e+05 3.09613e+04 -9.22813e+04 Temperature Pressure (bar) Constr. rmsd 3.03238e+02 8.31468e+01 1.96135e-04 DD step 225974999 load imb.: force 21.4% Step Time Lambda 225975000 4519500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12111e+03 1.22542e+04 2.38251e+01 5.41352e+01 -8.90714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44405e+04 -1.50923e+04 -1.23151e+05 3.11751e+04 -9.19758e+04 Temperature Pressure (bar) Constr. rmsd 3.05332e+02 -4.32958e+01 2.03214e-04 DD step 225979999 load imb.: force 21.8% Step Time Lambda 225980000 4519600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04993e+03 1.19571e+04 1.82524e+01 6.41964e+01 -8.92568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41945e+04 -1.50297e+04 -1.23392e+05 3.04643e+04 -9.29273e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 3.44244e+01 1.96457e-04 DD step 225984999 load imb.: force 23.8% Step Time Lambda 225985000 4519700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00159e+03 1.20238e+04 1.37180e+01 6.60517e+01 -8.87361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44102e+04 -1.51552e+04 -1.23196e+05 3.07513e+04 -9.24451e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 4.46234e+00 1.99976e-04 DD step 225989999 load imb.: force 21.2% Step Time Lambda 225990000 4519800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02317e+03 1.18999e+04 2.39065e+01 4.88889e+01 -8.94288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35992e+04 -1.49784e+04 -1.23011e+05 3.06589e+04 -9.23516e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 -1.85794e+01 1.96407e-04 DD step 225994999 load imb.: force 22.0% Step Time Lambda 225995000 4519900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11461e+03 1.19171e+04 2.91654e+01 5.18553e+01 -8.95457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37042e+04 -1.49621e+04 -1.23099e+05 3.06377e+04 -9.24615e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 -1.98351e+01 1.94826e-04 DD step 225999999 load imb.: force 21.1% Step Time Lambda 226000000 4520000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17471e+03 1.19656e+04 1.39636e+01 8.61254e+01 -8.87199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42985e+04 -1.51444e+04 -1.22922e+05 3.08872e+04 -9.20351e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 4.61390e+01 1.93720e-04 DD step 226004999 load imb.: force 22.0% Step Time Lambda 226005000 4520100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91141e+03 1.19786e+04 3.23048e+01 6.63466e+01 -8.86213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44634e+04 -1.49461e+04 -1.23042e+05 3.10275e+04 -9.20147e+04 Temperature Pressure (bar) Constr. rmsd 3.03886e+02 5.70376e+01 1.89649e-04 DD step 226009999 load imb.: force 26.9% Step Time Lambda 226010000 4520200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93796e+03 1.21586e+04 1.89632e+01 6.74980e+01 -8.90477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.49418e+04 -1.22917e+05 3.08556e+04 -9.20616e+04 Temperature Pressure (bar) Constr. rmsd 3.02203e+02 3.41024e+01 1.96959e-04 DD step 226014999 load imb.: force 21.9% Step Time Lambda 226015000 4520300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23124e+03 1.18729e+04 6.64039e+00 5.06071e+01 -8.93887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41799e+04 -1.51714e+04 -1.23579e+05 3.07919e+04 -9.27866e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 6.77432e+01 2.02917e-04 DD step 226019999 load imb.: force 24.4% Step Time Lambda 226020000 4520400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15007e+03 1.20090e+04 1.37563e+01 4.84626e+01 -8.93653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42927e+04 -1.51613e+04 -1.23598e+05 3.04300e+04 -9.31681e+04 Temperature Pressure (bar) Constr. rmsd 2.98034e+02 -6.75397e+01 1.84870e-04 DD step 226024999 load imb.: force 20.3% Step Time Lambda 226025000 4520500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23162e+03 1.17740e+04 2.28356e+01 3.07563e+01 -8.92935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33795e+04 -1.50678e+04 -1.22682e+05 3.03104e+04 -9.23712e+04 Temperature Pressure (bar) Constr. rmsd 2.96864e+02 -3.50839e+01 2.02754e-04 DD step 226029999 load imb.: force 22.6% Step Time Lambda 226030000 4520600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07572e+03 1.18111e+04 2.29317e+01 5.55373e+01 -8.91883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40129e+04 -1.49251e+04 -1.23161e+05 3.01293e+04 -9.30317e+04 Temperature Pressure (bar) Constr. rmsd 2.95090e+02 6.02206e+01 1.92083e-04 DD step 226034999 load imb.: force 21.5% Step Time Lambda 226035000 4520700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11227e+03 1.20275e+04 1.10954e+01 6.57726e+01 -8.92012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39884e+04 -1.51159e+04 -1.23089e+05 3.06969e+04 -9.23921e+04 Temperature Pressure (bar) Constr. rmsd 3.00648e+02 2.26572e+01 1.97183e-04 DD step 226039999 load imb.: force 22.0% Step Time Lambda 226040000 4520800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02040e+03 1.20332e+04 1.60485e+01 5.28013e+01 -8.86076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37224e+04 -1.51397e+04 -1.22347e+05 3.09118e+04 -9.14354e+04 Temperature Pressure (bar) Constr. rmsd 3.02753e+02 5.03693e+01 2.14035e-04 DD step 226044999 load imb.: force 20.8% Step Time Lambda 226045000 4520900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05572e+03 1.19138e+04 1.10505e+01 6.28476e+01 -8.90321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40369e+04 -1.49985e+04 -1.23024e+05 3.07604e+04 -9.22638e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 1.75031e+01 1.94876e-04 DD step 226049999 load imb.: force 24.4% Step Time Lambda 226050000 4521000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20916e+03 1.20277e+04 1.00010e+01 6.71029e+01 -8.90635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46013e+04 -1.51230e+04 -1.23474e+05 3.04552e+04 -9.30186e+04 Temperature Pressure (bar) Constr. rmsd 2.98282e+02 2.53523e+01 1.95674e-04 DD step 226054999 load imb.: force 22.6% Step Time Lambda 226055000 4521100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03991e+03 1.20213e+04 1.46827e+01 5.04179e+01 -8.91788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42705e+04 -1.50770e+04 -1.23400e+05 3.05246e+04 -9.28752e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 -1.41601e+01 1.91880e-04 DD step 226059999 load imb.: force 20.3% Step Time Lambda 226060000 4521200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90804e+03 1.18913e+04 1.89457e+01 5.61851e+01 -8.96682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33454e+04 -1.49536e+04 -1.23093e+05 3.04603e+04 -9.26325e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 -7.18869e+01 1.87902e-04 DD step 226064999 load imb.: force 19.1% Step Time Lambda 226065000 4521300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11287e+03 1.18905e+04 1.32570e+01 8.76819e+01 -8.93943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38546e+04 -1.51603e+04 -1.23305e+05 3.04194e+04 -9.28854e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 -4.06580e+01 1.93634e-04 DD step 226069999 load imb.: force 20.8% Step Time Lambda 226070000 4521400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11191e+03 1.17862e+04 1.47982e+01 6.59567e+01 -8.91322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34463e+04 -1.51004e+04 -1.22700e+05 3.07350e+04 -9.19651e+04 Temperature Pressure (bar) Constr. rmsd 3.01022e+02 -1.65842e+01 1.99413e-04 DD step 226074999 load imb.: force 20.2% Step Time Lambda 226075000 4521500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16150e+03 1.17968e+04 2.69743e+01 4.58329e+01 -8.90059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40148e+04 -1.50502e+04 -1.23040e+05 3.03582e+04 -9.26815e+04 Temperature Pressure (bar) Constr. rmsd 2.97332e+02 1.00792e+02 1.98380e-04 DD step 226079999 load imb.: force 21.0% Step Time Lambda 226080000 4521600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10671e+03 1.20176e+04 1.82833e+01 5.98317e+01 -8.91624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42002e+04 -1.49825e+04 -1.23143e+05 3.09854e+04 -9.21572e+04 Temperature Pressure (bar) Constr. rmsd 3.03475e+02 -1.16813e+02 1.92913e-04 DD step 226084999 load imb.: force 22.8% Step Time Lambda 226085000 4521700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01677e+03 1.18427e+04 1.18029e+01 5.62405e+01 -8.87992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42640e+04 -1.51358e+04 -1.23271e+05 3.02601e+04 -9.30114e+04 Temperature Pressure (bar) Constr. rmsd 2.96371e+02 3.02683e+01 1.94813e-04 DD step 226089999 load imb.: force 21.3% Step Time Lambda 226090000 4521800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08987e+03 1.16431e+04 2.60021e+01 7.64428e+01 -8.91111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35123e+04 -1.49336e+04 -1.22722e+05 3.04266e+04 -9.22950e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 -4.77999e+01 1.92705e-04 DD step 226094999 load imb.: force 22.9% Step Time Lambda 226095000 4521900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87587e+03 1.18169e+04 1.03222e+01 6.71371e+01 -8.88587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42418e+04 -1.48709e+04 -1.23201e+05 3.10826e+04 -9.21184e+04 Temperature Pressure (bar) Constr. rmsd 3.04427e+02 6.77209e+00 2.02026e-04 DD step 226099999 load imb.: force 22.0% Step Time Lambda 226100000 4522000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07088e+03 1.19999e+04 1.71679e+01 7.56224e+01 -8.88926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39602e+04 -1.51105e+04 -1.22800e+05 3.04101e+04 -9.23897e+04 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 6.45802e+01 2.01858e-04 DD step 226104999 load imb.: force 24.0% Step Time Lambda 226105000 4522100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99564e+03 1.18556e+04 1.24168e+01 5.21231e+01 -8.91364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43029e+04 -1.50730e+04 -1.23597e+05 3.04388e+04 -9.31578e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 -2.49802e+01 1.95753e-04 DD step 226109999 load imb.: force 26.3% Step Time Lambda 226110000 4522200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07109e+03 1.19282e+04 1.44378e+01 5.84717e+01 -8.91001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35873e+04 -1.50749e+04 -1.22690e+05 3.07912e+04 -9.18989e+04 Temperature Pressure (bar) Constr. rmsd 3.01573e+02 -1.15757e+02 1.94212e-04 DD step 226114999 load imb.: force 22.3% Step Time Lambda 226115000 4522300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94363e+03 1.19853e+04 1.58347e+01 5.11538e+01 -8.87405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40634e+04 -1.50420e+04 -1.22850e+05 3.09034e+04 -9.19465e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 -1.18334e+01 2.01889e-04 DD step 226119999 load imb.: force 20.9% Step Time Lambda 226120000 4522400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23869e+03 1.20462e+04 1.83205e+01 4.99793e+01 -8.90289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41916e+04 -1.52104e+04 -1.23078e+05 3.09034e+04 -9.21744e+04 Temperature Pressure (bar) Constr. rmsd 3.02671e+02 5.39807e+01 1.93871e-04 DD step 226124999 load imb.: force 18.8% Step Time Lambda 226125000 4522500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97931e+03 1.19264e+04 1.68218e+01 6.78739e+01 -8.89782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43130e+04 -1.48901e+04 -1.23191e+05 3.06683e+04 -9.25226e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 -5.43697e+00 1.89427e-04 DD step 226129999 load imb.: force 22.3% Step Time Lambda 226130000 4522600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16214e+03 1.20450e+04 1.80499e+01 6.74629e+01 -8.97135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43800e+04 -1.51247e+04 -1.23926e+05 3.10241e+04 -9.29014e+04 Temperature Pressure (bar) Constr. rmsd 3.03854e+02 -1.53697e+02 2.00275e-04 DD step 226134999 load imb.: force 25.7% Step Time Lambda 226135000 4522700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80245e+03 1.20536e+04 2.15477e+01 7.26873e+01 -8.92462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40600e+04 -1.50887e+04 -1.23445e+05 3.09060e+04 -9.25386e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 1.55827e+01 1.92330e-04 DD step 226139999 load imb.: force 21.9% Step Time Lambda 226140000 4522800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00392e+03 1.18983e+04 1.80196e+01 3.55974e+01 -8.94468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.50490e+04 -1.23589e+05 3.10899e+04 -9.24995e+04 Temperature Pressure (bar) Constr. rmsd 3.04498e+02 3.99534e+01 2.06717e-04 DD step 226144999 load imb.: force 21.8% Step Time Lambda 226145000 4522900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07777e+03 1.20277e+04 9.09431e+00 6.58203e+01 -8.82923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39232e+04 -1.51195e+04 -1.22155e+05 3.10960e+04 -9.10587e+04 Temperature Pressure (bar) Constr. rmsd 3.04557e+02 -7.19372e+01 2.04650e-04 DD step 226149999 load imb.: force 21.3% Step Time Lambda 226150000 4523000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06973e+03 1.20904e+04 1.20551e+01 4.21792e+01 -8.91388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40581e+04 -1.49718e+04 -1.22954e+05 3.04396e+04 -9.25148e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 -1.88758e+01 2.00133e-04 DD step 226154999 load imb.: force 21.9% Step Time Lambda 226155000 4523100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11757e+03 1.20396e+04 2.08380e+01 5.59431e+01 -8.90163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45009e+04 -1.51330e+04 -1.23416e+05 3.04942e+04 -9.29220e+04 Temperature Pressure (bar) Constr. rmsd 2.98664e+02 3.81378e+01 1.92691e-04 DD step 226159999 load imb.: force 25.1% Step Time Lambda 226160000 4523200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80138e+03 1.22758e+04 1.57201e+01 6.97363e+01 -8.84673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44298e+04 -1.51481e+04 -1.22883e+05 3.11855e+04 -9.16972e+04 Temperature Pressure (bar) Constr. rmsd 3.05434e+02 -5.28198e+01 2.08182e-04 DD step 226164999 load imb.: force 21.7% Step Time Lambda 226165000 4523300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19913e+03 1.18533e+04 1.15825e+01 5.95520e+01 -8.89441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34506e+04 -1.51023e+04 -1.22373e+05 3.00731e+04 -9.23004e+04 Temperature Pressure (bar) Constr. rmsd 2.94539e+02 1.45848e+00 1.91755e-04 DD step 226169999 load imb.: force 21.7% Step Time Lambda 226170000 4523400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92545e+03 1.17106e+04 9.92842e+00 4.22519e+01 -8.92516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31671e+04 -1.49097e+04 -1.22640e+05 3.09331e+04 -9.17071e+04 Temperature Pressure (bar) Constr. rmsd 3.02962e+02 -6.69724e+01 1.93258e-04 DD step 226174999 load imb.: force 21.6% Step Time Lambda 226175000 4523500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80398e+03 1.18500e+04 1.66973e+01 8.12432e+01 -8.88665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36114e+04 -1.49918e+04 -1.22718e+05 3.12284e+04 -9.14893e+04 Temperature Pressure (bar) Constr. rmsd 3.05855e+02 1.07617e+01 2.03675e-04 DD step 226179999 load imb.: force 20.6% Step Time Lambda 226180000 4523600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94988e+03 1.21724e+04 2.52090e+01 6.64354e+01 -8.95157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41387e+04 -1.51664e+04 -1.23607e+05 3.09162e+04 -9.26906e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 3.57784e-01 1.90368e-04 DD step 226184999 load imb.: force 21.9% Step Time Lambda 226185000 4523700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25249e+03 1.20459e+04 1.34127e+01 5.30915e+01 -8.91715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41154e+04 -1.50454e+04 -1.22967e+05 3.08143e+04 -9.21531e+04 Temperature Pressure (bar) Constr. rmsd 3.01799e+02 -1.05722e+01 2.09128e-04 DD step 226189999 load imb.: force 24.3% Step Time Lambda 226190000 4523800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88557e+03 1.17993e+04 2.38124e+01 6.45860e+01 -8.91010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33679e+04 -1.49798e+04 -1.22675e+05 3.05474e+04 -9.21279e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 -2.22073e+01 1.86360e-04 DD step 226194999 load imb.: force 22.5% Step Time Lambda 226195000 4523900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13194e+03 1.18061e+04 1.67092e+01 4.99669e+01 -8.94003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38785e+04 -1.49365e+04 -1.23211e+05 3.07164e+04 -9.24941e+04 Temperature Pressure (bar) Constr. rmsd 3.00840e+02 -6.28289e+01 1.86204e-04 DD step 226199999 load imb.: force 22.5% Step Time Lambda 226200000 4524000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11769e+03 1.18945e+04 2.68591e+01 5.64897e+01 -8.95820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44118e+04 -1.50763e+04 -1.23975e+05 3.11588e+04 -9.28157e+04 Temperature Pressure (bar) Constr. rmsd 3.05173e+02 4.95534e+01 2.02944e-04 DD step 226204999 load imb.: force 22.9% Step Time Lambda 226205000 4524100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09150e+03 1.16134e+04 1.71383e+01 4.62210e+01 -8.86200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36488e+04 -1.48869e+04 -1.22387e+05 3.08440e+04 -9.15434e+04 Temperature Pressure (bar) Constr. rmsd 3.02090e+02 -1.81878e+01 1.92044e-04 DD step 226209999 load imb.: force 21.9% Step Time Lambda 226210000 4524200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14885e+03 1.19531e+04 2.20892e+01 4.24880e+01 -8.88815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38210e+04 -1.49782e+04 -1.22514e+05 3.04893e+04 -9.20248e+04 Temperature Pressure (bar) Constr. rmsd 2.98616e+02 7.67418e+01 1.93017e-04 DD step 226214999 load imb.: force 20.0% Step Time Lambda 226215000 4524300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00347e+03 1.18563e+04 1.53940e+01 4.71188e+01 -8.91218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33929e+04 -1.48853e+04 -1.22478e+05 3.05458e+04 -9.19320e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 6.46262e+00 1.96329e-04 DD step 226219999 load imb.: force 21.7% Step Time Lambda 226220000 4524400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92328e+03 1.19757e+04 1.30857e+01 8.63903e+01 -8.87043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44249e+04 -1.51390e+04 -1.23270e+05 3.07028e+04 -9.25670e+04 Temperature Pressure (bar) Constr. rmsd 3.00706e+02 1.61716e+02 1.98965e-04 DD step 226224999 load imb.: force 20.7% Step Time Lambda 226225000 4524500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96125e+03 1.20003e+04 1.54147e+01 4.37304e+01 -8.92859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43081e+04 -1.50647e+04 -1.23638e+05 3.08145e+04 -9.28235e+04 Temperature Pressure (bar) Constr. rmsd 3.01801e+02 2.23042e+01 2.10029e-04 DD step 226229999 load imb.: force 22.0% Step Time Lambda 226230000 4524600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00663e+03 1.17933e+04 1.67670e+01 7.17101e+01 -8.93379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36603e+04 -1.48813e+04 -1.22991e+05 3.05782e+04 -9.24130e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 -9.16123e+01 1.95956e-04 DD step 226234999 load imb.: force 21.2% Step Time Lambda 226235000 4524700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10330e+03 1.19102e+04 1.56757e+01 4.17377e+01 -8.95058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43892e+04 -1.50101e+04 -1.23834e+05 3.10777e+04 -9.27564e+04 Temperature Pressure (bar) Constr. rmsd 3.04378e+02 -5.27120e+01 2.05775e-04 DD step 226239999 load imb.: force 19.9% Step Time Lambda 226240000 4524800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16922e+03 1.19295e+04 2.66736e+01 6.71900e+01 -8.94821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41683e+04 -1.51189e+04 -1.23577e+05 3.06349e+04 -9.29418e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 -9.37076e+00 2.05079e-04 DD step 226244999 load imb.: force 21.8% Step Time Lambda 226245000 4524900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92625e+03 1.17480e+04 9.81323e+00 6.30665e+01 -8.95877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36051e+04 -1.49163e+04 -1.23362e+05 3.07776e+04 -9.25843e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 -2.20501e+00 1.86205e-04 DD step 226249999 load imb.: force 21.2% Step Time Lambda 226250000 4525000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95747e+03 1.20510e+04 1.66598e+01 6.72638e+01 -8.94438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49157e+04 -1.51341e+04 -1.24401e+05 3.11231e+04 -9.32781e+04 Temperature Pressure (bar) Constr. rmsd 3.04823e+02 6.35953e+01 2.01640e-04 DD step 226254999 load imb.: force 21.5% Step Time Lambda 226255000 4525100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83897e+03 1.18931e+04 1.63892e+01 5.99778e+01 -8.87208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45133e+04 -1.51029e+04 -1.23529e+05 3.02155e+04 -9.33131e+04 Temperature Pressure (bar) Constr. rmsd 2.95934e+02 9.13902e+01 1.86691e-04 DD step 226259999 load imb.: force 24.1% Step Time Lambda 226260000 4525200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12279e+03 1.19746e+04 1.90508e+01 5.87383e+01 -8.91046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45172e+04 -1.50366e+04 -1.23483e+05 3.07994e+04 -9.26839e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 9.08953e+01 2.00957e-04 DD step 226264999 load imb.: force 20.2% Step Time Lambda 226265000 4525300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11696e+03 1.19155e+04 2.84454e+01 4.85945e+01 -8.92999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36473e+04 -1.51937e+04 -1.23031e+05 3.13644e+04 -9.16671e+04 Temperature Pressure (bar) Constr. rmsd 3.07186e+02 1.97965e+01 1.85966e-04 DD step 226269999 load imb.: force 21.0% Step Time Lambda 226270000 4525400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14194e+03 1.17494e+04 1.42683e+01 5.54056e+01 -8.98073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34580e+04 -1.49991e+04 -1.23303e+05 3.04368e+04 -9.28667e+04 Temperature Pressure (bar) Constr. rmsd 2.98101e+02 -3.55981e+01 1.97891e-04 DD step 226274999 load imb.: force 22.7% Step Time Lambda 226275000 4525500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16071e+03 1.16313e+04 1.73929e+01 7.42626e+01 -8.97518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33587e+04 -1.49749e+04 -1.23202e+05 3.03490e+04 -9.28527e+04 Temperature Pressure (bar) Constr. rmsd 2.97241e+02 -1.23585e+01 1.87035e-04 DD step 226279999 load imb.: force 23.9% Step Time Lambda 226280000 4525600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15223e+03 1.21251e+04 4.10827e+00 6.15472e+01 -8.90551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46877e+04 -1.51170e+04 -1.23517e+05 3.09607e+04 -9.25560e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 -8.04887e+01 2.00678e-04 DD step 226284999 load imb.: force 23.2% Step Time Lambda 226285000 4525700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21799e+03 1.17875e+04 7.19761e+00 5.64140e+01 -8.94665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44342e+04 -1.50398e+04 -1.23871e+05 3.04628e+04 -9.34087e+04 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 1.17644e+02 1.92189e-04 DD step 226289999 load imb.: force 20.4% Step Time Lambda 226290000 4525800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06161e+03 1.20175e+04 1.29893e+01 6.35671e+01 -8.87162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45091e+04 -1.50699e+04 -1.23140e+05 3.04168e+04 -9.27227e+04 Temperature Pressure (bar) Constr. rmsd 2.97906e+02 7.21898e+01 1.86437e-04 DD step 226294999 load imb.: force 22.1% Step Time Lambda 226295000 4525900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84748e+03 1.17275e+04 4.08645e+01 5.72211e+01 -8.88866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36280e+04 -1.49054e+04 -1.22747e+05 3.06198e+04 -9.21272e+04 Temperature Pressure (bar) Constr. rmsd 2.99893e+02 9.00433e+00 1.91619e-04 DD step 226299999 load imb.: force 20.6% Step Time Lambda 226300000 4526000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16430e+03 1.17787e+04 1.71055e+01 8.37145e+01 -8.88966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34848e+04 -1.50573e+04 -1.22395e+05 3.06229e+04 -9.17720e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 -1.90455e+01 1.98489e-04 DD step 226304999 load imb.: force 21.0% Step Time Lambda 226305000 4526100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12976e+03 1.20010e+04 2.38947e+01 5.08070e+01 -8.93052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39032e+04 -1.51347e+04 -1.23138e+05 3.05709e+04 -9.25668e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 -5.68938e+01 1.96536e-04 DD step 226309999 load imb.: force 22.5% Step Time Lambda 226310000 4526200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99815e+03 1.20679e+04 1.40286e+01 8.00638e+01 -8.91676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45066e+04 -1.50242e+04 -1.23538e+05 3.07880e+04 -9.27503e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 5.70359e+01 1.90142e-04 DD step 226314999 load imb.: force 21.3% Step Time Lambda 226315000 4526300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91451e+03 1.18425e+04 2.32270e+01 5.23671e+01 -8.95634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35782e+04 -1.49610e+04 -1.23270e+05 3.08956e+04 -9.23743e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 -5.62416e+01 2.04503e-04 DD step 226319999 load imb.: force 24.7% Step Time Lambda 226320000 4526400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13725e+03 1.20070e+04 2.03137e+01 5.71802e+01 -8.89422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41599e+04 -1.50682e+04 -1.22948e+05 3.03678e+04 -9.25806e+04 Temperature Pressure (bar) Constr. rmsd 2.97426e+02 -9.85867e+01 1.94700e-04 DD step 226324999 load imb.: force 21.2% Step Time Lambda 226325000 4526500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91929e+03 1.17811e+04 3.61757e+01 6.58560e+01 -8.86756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37836e+04 -1.49705e+04 -1.22627e+05 3.05127e+04 -9.21146e+04 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -9.33210e+01 2.01944e-04 DD step 226329999 load imb.: force 20.3% Step Time Lambda 226330000 4526600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10107e+03 1.18714e+04 2.61913e+01 8.15021e+01 -8.90440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37655e+04 -1.49005e+04 -1.22630e+05 3.00007e+04 -9.26293e+04 Temperature Pressure (bar) Constr. rmsd 2.93830e+02 6.14428e+01 1.83506e-04 DD step 226334999 load imb.: force 19.7% Step Time Lambda 226335000 4526700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11434e+03 1.16089e+04 1.59686e+01 7.53065e+01 -8.96123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37892e+04 -1.49809e+04 -1.23568e+05 3.02338e+04 -9.33340e+04 Temperature Pressure (bar) Constr. rmsd 2.96113e+02 1.14990e+01 1.97001e-04 DD step 226339999 load imb.: force 19.6% Step Time Lambda 226340000 4526800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05211e+03 1.18721e+04 1.32813e+01 5.50289e+01 -8.82714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43742e+04 -1.51005e+04 -1.22754e+05 3.06367e+04 -9.21169e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 1.40165e+02 1.99906e-04 DD step 226344999 load imb.: force 24.8% Step Time Lambda 226345000 4526900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99646e+03 1.20214e+04 2.20015e+01 6.55395e+01 -8.91877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41292e+04 -1.51971e+04 -1.23409e+05 3.05203e+04 -9.28883e+04 Temperature Pressure (bar) Constr. rmsd 2.98919e+02 6.77154e+01 1.97340e-04 DD step 226349999 load imb.: force 21.3% Step Time Lambda 226350000 4527000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09856e+03 1.19812e+04 1.96052e+01 4.01423e+01 -8.95286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39585e+04 -1.51756e+04 -1.23523e+05 3.10898e+04 -9.24334e+04 Temperature Pressure (bar) Constr. rmsd 3.04497e+02 3.21980e+01 2.02526e-04 DD step 226354999 load imb.: force 21.3% Step Time Lambda 226355000 4527100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14627e+03 1.17304e+04 3.39475e+01 6.65729e+01 -8.90024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33524e+04 -1.47470e+04 -1.22125e+05 3.01650e+04 -9.19595e+04 Temperature Pressure (bar) Constr. rmsd 2.95439e+02 9.38903e+01 1.88252e-04 DD step 226359999 load imb.: force 21.9% Step Time Lambda 226360000 4527200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95627e+03 1.19607e+04 1.60041e+01 4.55094e+01 -8.88099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43712e+04 -1.51266e+04 -1.23329e+05 3.08412e+04 -9.24879e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 2.36750e-01 2.12661e-04 DD step 226364999 load imb.: force 21.4% Step Time Lambda 226365000 4527300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02985e+03 1.19241e+04 2.19073e+01 5.44694e+01 -8.95877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43499e+04 -1.51298e+04 -1.24037e+05 3.11586e+04 -9.28784e+04 Temperature Pressure (bar) Constr. rmsd 3.05171e+02 2.89143e+01 1.96219e-04 DD step 226369999 load imb.: force 22.2% Step Time Lambda 226370000 4527400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96909e+03 1.19653e+04 1.99784e+01 4.65428e+01 -8.95329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38258e+04 -1.50587e+04 -1.23417e+05 3.07599e+04 -9.26566e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 -6.73946e+01 1.90720e-04 DD step 226374999 load imb.: force 23.4% Step Time Lambda 226375000 4527500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14567e+03 1.18011e+04 1.43933e+01 7.97343e+01 -8.92458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.51210e+04 -1.23259e+05 3.06840e+04 -9.25751e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 1.30465e+02 2.01316e-04 DD step 226379999 load imb.: force 21.4% Step Time Lambda 226380000 4527600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92747e+03 1.17916e+04 2.06201e+01 4.88009e+01 -8.90146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39470e+04 -1.49559e+04 -1.23129e+05 3.06161e+04 -9.25129e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 -1.31647e+01 1.95614e-04 DD step 226384999 load imb.: force 18.8% Step Time Lambda 226385000 4527700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95447e+03 1.18327e+04 1.94020e+01 6.90482e+01 -8.93274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38484e+04 -1.50195e+04 -1.23320e+05 3.07159e+04 -9.26038e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 -8.53564e+00 1.97283e-04 DD step 226389999 load imb.: force 20.5% Step Time Lambda 226390000 4527800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24660e+03 1.18361e+04 1.84823e+01 5.85597e+01 -8.90258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36079e+04 -1.49899e+04 -1.22464e+05 3.07558e+04 -9.17080e+04 Temperature Pressure (bar) Constr. rmsd 3.01226e+02 -3.44234e+01 1.89847e-04 DD step 226394999 load imb.: force 24.9% Step Time Lambda 226395000 4527900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06774e+03 1.18342e+04 1.45495e+01 4.40836e+01 -8.92590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35860e+04 -1.49892e+04 -1.22874e+05 3.08294e+04 -9.20443e+04 Temperature Pressure (bar) Constr. rmsd 3.01946e+02 7.89715e+01 1.96654e-04 DD step 226399999 load imb.: force 21.9% Step Time Lambda 226400000 4528000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89362e+03 1.19732e+04 1.34019e+01 5.03493e+01 -8.94673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35905e+04 -1.49143e+04 -1.23042e+05 3.05541e+04 -9.24875e+04 Temperature Pressure (bar) Constr. rmsd 2.99250e+02 -5.00361e+01 1.87301e-04 DD step 226404999 load imb.: force 23.1% Step Time Lambda 226405000 4528100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03858e+03 1.21968e+04 1.57377e+01 5.45962e+01 -8.92654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44865e+04 -1.52443e+04 -1.23690e+05 3.06392e+04 -9.30512e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 -3.18771e+01 1.94416e-04 DD step 226409999 load imb.: force 23.7% Step Time Lambda 226410000 4528200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12139e+03 1.20026e+04 1.51934e+01 4.40429e+01 -8.94462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47399e+04 -1.49942e+04 -1.23997e+05 3.05422e+04 -9.34548e+04 Temperature Pressure (bar) Constr. rmsd 2.99134e+02 6.22478e+01 1.96866e-04 Writing checkpoint, step 226412600 at Wed Apr 8 21:52:38 2015 DD step 226414999 load imb.: force 20.8% Step Time Lambda 226415000 4528300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94678e+03 1.19400e+04 1.97475e+01 5.51276e+01 -8.86935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38209e+04 -1.49798e+04 -1.22532e+05 3.07609e+04 -9.17716e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -1.77221e+01 2.01051e-04 DD step 226419999 load imb.: force 20.6% Step Time Lambda 226420000 4528400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03250e+03 1.18294e+04 2.47982e+01 6.70500e+01 -8.93441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40136e+04 -1.50201e+04 -1.23424e+05 3.00688e+04 -9.33551e+04 Temperature Pressure (bar) Constr. rmsd 2.94497e+02 -5.15187e+01 1.87989e-04 DD step 226424999 load imb.: force 23.2% Step Time Lambda 226425000 4528500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84053e+03 1.17684e+04 1.69474e+01 5.45686e+01 -8.91777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38493e+04 -1.49479e+04 -1.23295e+05 3.04578e+04 -9.28367e+04 Temperature Pressure (bar) Constr. rmsd 2.98307e+02 -6.01748e+01 1.93857e-04 DD step 226429999 load imb.: force 20.5% Step Time Lambda 226430000 4528600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11992e+03 1.19909e+04 1.63909e+01 5.62238e+01 -8.97804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39653e+04 -1.51831e+04 -1.23745e+05 3.10755e+04 -9.26699e+04 Temperature Pressure (bar) Constr. rmsd 3.04357e+02 -6.05129e+00 2.06155e-04 DD step 226434999 load imb.: force 21.1% Step Time Lambda 226435000 4528700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08073e+03 1.19471e+04 2.11447e+01 5.46298e+01 -8.94559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39090e+04 -1.49319e+04 -1.23193e+05 3.12453e+04 -9.19478e+04 Temperature Pressure (bar) Constr. rmsd 3.06020e+02 5.29794e+01 1.93342e-04 DD step 226439999 load imb.: force 21.2% Step Time Lambda 226440000 4528800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17449e+03 1.16329e+04 1.59416e+01 6.87439e+01 -9.02096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38098e+04 -1.49709e+04 -1.24098e+05 3.03013e+04 -9.37970e+04 Temperature Pressure (bar) Constr. rmsd 2.96774e+02 2.55626e+01 1.89834e-04 DD step 226444999 load imb.: force 23.2% Step Time Lambda 226445000 4528900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07783e+03 1.22818e+04 1.07605e+01 5.42887e+01 -8.93628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49655e+04 -1.51892e+04 -1.24093e+05 3.06487e+04 -9.34440e+04 Temperature Pressure (bar) Constr. rmsd 3.00177e+02 -2.14468e+01 2.04439e-04 DD step 226449999 load imb.: force 22.1% Step Time Lambda 226450000 4529000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01471e+03 1.18469e+04 1.50015e+01 4.23711e+01 -8.92643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38616e+04 -1.50217e+04 -1.23229e+05 3.06663e+04 -9.25623e+04 Temperature Pressure (bar) Constr. rmsd 3.00349e+02 -1.65161e+01 2.02143e-04 DD step 226454999 load imb.: force 20.5% Step Time Lambda 226455000 4529100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21557e+03 1.19526e+04 1.68552e+01 4.65865e+01 -8.90079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39828e+04 -1.51249e+04 -1.22884e+05 3.03765e+04 -9.25074e+04 Temperature Pressure (bar) Constr. rmsd 2.97511e+02 2.69811e+01 1.93520e-04 DD step 226459999 load imb.: force 26.0% Step Time Lambda 226460000 4529200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06943e+03 1.17420e+04 1.90101e+01 6.44344e+01 -8.86688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40064e+04 -1.49562e+04 -1.22736e+05 3.02442e+04 -9.24923e+04 Temperature Pressure (bar) Constr. rmsd 2.96215e+02 -5.31542e+01 1.91600e-04 DD step 226464999 load imb.: force 20.0% Step Time Lambda 226465000 4529300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08122e+03 1.20083e+04 1.87643e+01 7.09250e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43592e+04 -1.50376e+04 -1.23453e+05 3.04599e+04 -9.29933e+04 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 3.75469e+00 1.99559e-04 DD step 226469999 load imb.: force 23.2% Step Time Lambda 226470000 4529400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91735e+03 1.19170e+04 2.70159e+01 8.20287e+01 -8.88098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47695e+04 -1.51089e+04 -1.23745e+05 3.05033e+04 -9.32415e+04 Temperature Pressure (bar) Constr. rmsd 2.98753e+02 1.03048e+00 1.94685e-04 DD step 226474999 load imb.: force 24.0% Step Time Lambda 226475000 4529500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08034e+03 1.19236e+04 1.65908e+01 5.62467e+01 -8.92896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38791e+04 -1.49895e+04 -1.23081e+05 3.10713e+04 -9.20101e+04 Temperature Pressure (bar) Constr. rmsd 3.04316e+02 3.88316e+01 1.92451e-04 DD step 226479999 load imb.: force 24.2% Step Time Lambda 226480000 4529600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98271e+03 1.19682e+04 1.08649e+01 6.22927e+01 -8.94151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39117e+04 -1.49697e+04 -1.23272e+05 3.04910e+04 -9.27814e+04 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 1.20319e+01 2.02510e-04 DD step 226484999 load imb.: force 22.2% Step Time Lambda 226485000 4529700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07706e+03 1.17423e+04 1.52744e+01 7.13345e+01 -8.94900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36150e+04 -1.48145e+04 -1.23013e+05 3.02750e+04 -9.27385e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 8.83073e+00 1.92637e-04 DD step 226489999 load imb.: force 21.0% Step Time Lambda 226490000 4529800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17864e+03 1.18642e+04 1.37736e+01 5.08613e+01 -8.91843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39042e+04 -1.50208e+04 -1.23002e+05 3.06000e+04 -9.24018e+04 Temperature Pressure (bar) Constr. rmsd 2.99699e+02 2.88008e+01 1.90415e-04 DD step 226494999 load imb.: force 21.5% Step Time Lambda 226495000 4529900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06386e+03 1.21020e+04 1.50171e+01 9.78802e+01 -8.91169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46363e+04 -1.51533e+04 -1.23628e+05 3.12482e+04 -9.23796e+04 Temperature Pressure (bar) Constr. rmsd 3.06048e+02 1.74954e+01 2.10078e-04 DD step 226499999 load imb.: force 22.9% Step Time Lambda 226500000 4530000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90378e+03 1.20420e+04 2.68941e+01 6.38448e+01 -8.95206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38382e+04 -1.49561e+04 -1.23278e+05 3.04137e+04 -9.28648e+04 Temperature Pressure (bar) Constr. rmsd 2.97875e+02 -6.60236e+01 1.93608e-04 DD step 226504999 load imb.: force 24.5% Step Time Lambda 226505000 4530100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89771e+03 1.19881e+04 7.18694e+00 8.32492e+01 -8.88471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40691e+04 -1.50231e+04 -1.22963e+05 3.05712e+04 -9.23918e+04 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 -4.35144e+01 1.89721e-04 DD step 226509999 load imb.: force 23.6% Step Time Lambda 226510000 4530200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81717e+03 1.21068e+04 3.16874e+01 6.11765e+01 -8.90314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38482e+04 -1.49892e+04 -1.22852e+05 3.09305e+04 -9.19214e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 -2.87723e+01 2.07904e-04 DD step 226514999 load imb.: force 20.9% Step Time Lambda 226515000 4530300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93391e+03 1.17526e+04 2.32381e+01 4.90269e+01 -8.91793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40372e+04 -1.49721e+04 -1.23430e+05 3.08597e+04 -9.25702e+04 Temperature Pressure (bar) Constr. rmsd 3.02243e+02 -1.77377e+01 2.05520e-04 DD step 226519999 load imb.: force 21.3% Step Time Lambda 226520000 4530400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98847e+03 1.18639e+04 1.85439e+01 6.68536e+01 -8.95450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40803e+04 -1.50027e+04 -1.23690e+05 3.03257e+04 -9.33644e+04 Temperature Pressure (bar) Constr. rmsd 2.97013e+02 1.05192e+02 1.96563e-04 DD step 226524999 load imb.: force 23.0% Step Time Lambda 226525000 4530500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81102e+03 1.19118e+04 2.99772e+01 5.80353e+01 -8.91515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43107e+04 -1.49985e+04 -1.23650e+05 3.07874e+04 -9.28625e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 5.40869e+01 1.98573e-04 DD step 226529999 load imb.: force 21.7% Step Time Lambda 226530000 4530600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14915e+03 1.18371e+04 1.46505e+01 7.18722e+01 -8.94429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42906e+04 -1.51150e+04 -1.23776e+05 3.04444e+04 -9.33313e+04 Temperature Pressure (bar) Constr. rmsd 2.98175e+02 1.31159e+00 1.94268e-04 DD step 226534999 load imb.: force 20.6% Step Time Lambda 226535000 4530700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12170e+03 1.17048e+04 1.10174e+01 5.28408e+01 -8.96242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34096e+04 -1.49115e+04 -1.23055e+05 3.09431e+04 -9.21119e+04 Temperature Pressure (bar) Constr. rmsd 3.03060e+02 1.38783e+01 2.14965e-04 DD step 226539999 load imb.: force 20.8% Step Time Lambda 226540000 4530800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99225e+03 1.15991e+04 1.26893e+01 3.71137e+01 -8.92939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40325e+04 -1.49657e+04 -1.23651e+05 3.11447e+04 -9.25062e+04 Temperature Pressure (bar) Constr. rmsd 3.05035e+02 7.10632e+01 1.92542e-04 DD step 226544999 load imb.: force 19.5% Step Time Lambda 226545000 4530900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11378e+03 1.18012e+04 2.89380e+01 5.77454e+01 -8.92658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34635e+04 -1.50793e+04 -1.22807e+05 3.03705e+04 -9.24364e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 2.51214e+01 2.01871e-04 DD step 226549999 load imb.: force 22.6% Step Time Lambda 226550000 4531000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10811e+03 1.19039e+04 3.20390e+01 5.08084e+01 -8.92694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33291e+04 -1.49963e+04 -1.22500e+05 3.07322e+04 -9.17677e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 -1.46642e+01 1.96219e-04 DD step 226554999 load imb.: force 24.9% Step Time Lambda 226555000 4531100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98608e+03 1.19689e+04 2.06046e+01 7.16536e+01 -8.93822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44224e+04 -1.50902e+04 -1.23848e+05 3.06601e+04 -9.31875e+04 Temperature Pressure (bar) Constr. rmsd 3.00288e+02 -5.30781e+01 1.92648e-04 DD step 226559999 load imb.: force 21.3% Step Time Lambda 226560000 4531200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95373e+03 1.17330e+04 1.98195e+01 6.89766e+01 -8.93734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39182e+04 -1.49978e+04 -1.23514e+05 3.05138e+04 -9.30001e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 -9.46445e+00 1.99823e-04 DD step 226564999 load imb.: force 24.6% Step Time Lambda 226565000 4531300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09767e+03 1.17653e+04 1.23681e+01 5.60636e+01 -8.88975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40819e+04 -1.51356e+04 -1.23184e+05 3.08392e+04 -9.23445e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 9.47317e+01 1.85872e-04 DD step 226569999 load imb.: force 19.6% Step Time Lambda 226570000 4531400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16967e+03 1.19157e+04 2.40156e+01 7.16884e+01 -8.88957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43576e+04 -1.51692e+04 -1.23241e+05 3.07341e+04 -9.25073e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 1.91876e+00 1.95103e-04 DD step 226574999 load imb.: force 22.0% Step Time Lambda 226575000 4531500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97117e+03 1.15531e+04 2.02443e+01 4.81924e+01 -8.92524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31758e+04 -1.48482e+04 -1.22684e+05 3.05775e+04 -9.21062e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -5.61906e+01 1.92267e-04 DD step 226579999 load imb.: force 19.9% Step Time Lambda 226580000 4531600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05936e+03 1.18072e+04 1.00194e+01 6.12183e+01 -8.91723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42224e+04 -1.49501e+04 -1.23407e+05 3.05798e+04 -9.28273e+04 Temperature Pressure (bar) Constr. rmsd 2.99502e+02 8.79329e+00 1.88760e-04 DD step 226584999 load imb.: force 22.9% Step Time Lambda 226585000 4531700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91519e+03 1.21539e+04 2.26808e+01 7.38910e+01 -8.93732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41376e+04 -1.50896e+04 -1.23435e+05 3.08604e+04 -9.25742e+04 Temperature Pressure (bar) Constr. rmsd 3.02251e+02 4.41118e+01 2.11004e-04 DD step 226589999 load imb.: force 22.3% Step Time Lambda 226590000 4531800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85388e+03 1.17408e+04 1.14094e+01 6.18102e+01 -8.91632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34668e+04 -1.48489e+04 -1.22811e+05 3.00921e+04 -9.27190e+04 Temperature Pressure (bar) Constr. rmsd 2.94725e+02 -1.10132e+02 1.89080e-04 DD step 226594999 load imb.: force 23.2% Step Time Lambda 226595000 4531900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01321e+03 1.20240e+04 1.05964e+01 5.24858e+01 -8.94229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42927e+04 -1.51347e+04 -1.23750e+05 3.04566e+04 -9.32934e+04 Temperature Pressure (bar) Constr. rmsd 2.98296e+02 7.89759e+01 2.02410e-04 DD step 226599999 load imb.: force 21.6% Step Time Lambda 226600000 4532000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06413e+03 1.19637e+04 2.70478e+01 4.98020e+01 -8.94146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39052e+04 -1.49699e+04 -1.23185e+05 3.02976e+04 -9.28874e+04 Temperature Pressure (bar) Constr. rmsd 2.96738e+02 2.55545e+01 1.98819e-04 DD step 226604999 load imb.: force 21.7% Step Time Lambda 226605000 4532100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09892e+03 1.20734e+04 3.87165e+01 7.25402e+01 -8.93887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49628e+04 -1.51198e+04 -1.24188e+05 3.07451e+04 -9.34426e+04 Temperature Pressure (bar) Constr. rmsd 3.01120e+02 -1.07012e+01 2.02011e-04 DD step 226609999 load imb.: force 24.3% Step Time Lambda 226610000 4532200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94451e+03 1.19010e+04 1.95606e+01 6.51361e+01 -8.96591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38642e+04 -1.50178e+04 -1.23611e+05 3.08218e+04 -9.27891e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 2.31174e+01 1.89623e-04 DD step 226614999 load imb.: force 25.1% Step Time Lambda 226615000 4532300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13476e+03 1.21342e+04 2.66812e+01 8.19433e+01 -8.89655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46336e+04 -1.52347e+04 -1.23456e+05 3.06066e+04 -9.28496e+04 Temperature Pressure (bar) Constr. rmsd 2.99765e+02 1.48462e+02 1.83201e-04 DD step 226619999 load imb.: force 22.7% Step Time Lambda 226620000 4532400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31056e+03 1.18306e+04 1.95907e+01 5.90179e+01 -8.95143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35556e+04 -1.49820e+04 -1.22832e+05 3.03035e+04 -9.25286e+04 Temperature Pressure (bar) Constr. rmsd 2.96796e+02 7.74551e+01 1.95333e-04 DD step 226624999 load imb.: force 24.0% Step Time Lambda 226625000 4532500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04406e+03 1.17396e+04 1.61755e+01 8.03257e+01 -8.90906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43097e+04 -1.50039e+04 -1.23524e+05 3.12155e+04 -9.23085e+04 Temperature Pressure (bar) Constr. rmsd 3.05728e+02 -3.80083e+00 1.90320e-04 DD step 226629999 load imb.: force 23.0% Step Time Lambda 226630000 4532600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01803e+03 1.17912e+04 2.14688e+01 6.99978e+01 -8.90620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41741e+04 -1.49740e+04 -1.23310e+05 3.09055e+04 -9.24040e+04 Temperature Pressure (bar) Constr. rmsd 3.02692e+02 6.37397e+01 1.97076e-04 DD step 226634999 load imb.: force 24.5% Step Time Lambda 226635000 4532700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06224e+03 1.17261e+04 2.05140e+01 4.80155e+01 -8.94635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39461e+04 -1.49939e+04 -1.23547e+05 3.03623e+04 -9.31844e+04 Temperature Pressure (bar) Constr. rmsd 2.97372e+02 -5.96663e+01 2.05372e-04 DD step 226639999 load imb.: force 20.9% Step Time Lambda 226640000 4532800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99196e+03 1.19395e+04 2.62078e+01 6.46255e+01 -8.96756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38432e+04 -1.50392e+04 -1.23536e+05 3.07501e+04 -9.27856e+04 Temperature Pressure (bar) Constr. rmsd 3.01170e+02 7.95349e+01 1.96504e-04 DD step 226644999 load imb.: force 21.3% Step Time Lambda 226645000 4532900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12362e+03 1.18679e+04 3.09816e+01 5.80029e+01 -8.93379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42729e+04 -1.51131e+04 -1.23643e+05 3.03965e+04 -9.32469e+04 Temperature Pressure (bar) Constr. rmsd 2.97707e+02 -6.43049e+01 1.95175e-04 DD step 226649999 load imb.: force 21.5% Step Time Lambda 226650000 4533000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23382e+03 1.17534e+04 1.45409e+01 5.07073e+01 -8.97764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36683e+04 -1.49732e+04 -1.23366e+05 3.03766e+04 -9.29889e+04 Temperature Pressure (bar) Constr. rmsd 2.97512e+02 -5.93564e+01 1.90228e-04 DD step 226654999 load imb.: force 24.1% Step Time Lambda 226655000 4533100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93824e+03 1.18622e+04 1.61125e+01 6.39512e+01 -8.92508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34913e+04 -1.49334e+04 -1.22795e+05 3.04491e+04 -9.23459e+04 Temperature Pressure (bar) Constr. rmsd 2.98222e+02 -3.91770e+01 1.96230e-04 DD step 226659999 load imb.: force 22.0% Step Time Lambda 226660000 4533200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19322e+03 1.23057e+04 1.78040e+01 7.55870e+01 -8.95932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47125e+04 -1.54464e+04 -1.24160e+05 3.06954e+04 -9.34645e+04 Temperature Pressure (bar) Constr. rmsd 3.00634e+02 -1.58600e+01 1.88667e-04 DD step 226664999 load imb.: force 20.4% Step Time Lambda 226665000 4533300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81145e+03 1.16941e+04 2.37856e+01 7.79154e+01 -8.84406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36192e+04 -1.48732e+04 -1.22326e+05 3.07470e+04 -9.15787e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 5.13188e+01 1.88179e-04 DD step 226669999 load imb.: force 22.7% Step Time Lambda 226670000 4533400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15872e+03 1.17128e+04 2.94218e+01 5.57402e+01 -8.94048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42834e+04 -1.49828e+04 -1.23714e+05 3.05500e+04 -9.31644e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 8.92422e+01 1.81589e-04 DD step 226674999 load imb.: force 22.1% Step Time Lambda 226675000 4533500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02335e+03 1.18606e+04 2.53885e+01 7.05210e+01 -8.92315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41036e+04 -1.50854e+04 -1.23441e+05 3.03549e+04 -9.30857e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 -8.78399e+00 1.94841e-04 DD step 226679999 load imb.: force 19.4% Step Time Lambda 226680000 4533600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98006e+03 1.19097e+04 2.51570e+01 6.07718e+01 -8.97833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32970e+04 -1.49486e+04 -1.23053e+05 3.07564e+04 -9.22968e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -5.88656e+01 1.92993e-04 DD step 226684999 load imb.: force 20.4% Step Time Lambda 226685000 4533700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01969e+03 1.19191e+04 2.65147e+01 5.16779e+01 -8.89993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41367e+04 -1.50360e+04 -1.23155e+05 3.06527e+04 -9.25024e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 -8.91287e+01 2.03189e-04 DD step 226689999 load imb.: force 22.3% Step Time Lambda 226690000 4533800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01623e+03 1.20337e+04 2.38112e+01 3.97020e+01 -8.91309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44004e+04 -1.52630e+04 -1.23681e+05 3.04727e+04 -9.32081e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 2.68730e+01 1.84669e-04 DD step 226694999 load imb.: force 22.7% Step Time Lambda 226695000 4533900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98555e+03 1.18103e+04 1.45698e+01 4.77082e+01 -8.96670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41533e+04 -1.49685e+04 -1.23931e+05 3.05747e+04 -9.33560e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 4.06813e+01 1.95084e-04 DD step 226699999 load imb.: force 20.7% Step Time Lambda 226700000 4534000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97043e+03 1.19767e+04 1.67703e+01 5.97146e+01 -9.00251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37915e+04 -1.49018e+04 -1.23695e+05 3.07767e+04 -9.29180e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -8.28650e+01 1.98498e-04 DD step 226704999 load imb.: force 21.9% Step Time Lambda 226705000 4534100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11870e+03 1.17468e+04 2.79246e+01 7.49917e+01 -8.96940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37564e+04 -1.49604e+04 -1.23442e+05 3.12003e+04 -9.22421e+04 Temperature Pressure (bar) Constr. rmsd 3.05579e+02 6.08285e+01 1.99388e-04 DD step 226709999 load imb.: force 23.1% Step Time Lambda 226710000 4534200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87055e+03 1.18353e+04 2.31686e+01 5.33142e+01 -8.97261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38638e+04 -1.49497e+04 -1.23757e+05 3.07290e+04 -9.30283e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 -2.24390e+01 2.02226e-04 DD step 226714999 load imb.: force 21.3% Step Time Lambda 226715000 4534300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14027e+03 1.18141e+04 1.22031e+01 5.87956e+01 -8.94991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43504e+04 -1.50421e+04 -1.23866e+05 3.04856e+04 -9.33807e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 2.64865e+00 1.86369e-04 DD step 226719999 load imb.: force 23.1% Step Time Lambda 226720000 4534400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08307e+03 1.21587e+04 1.29077e+01 5.70114e+01 -8.97044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42131e+04 -1.50717e+04 -1.23678e+05 3.04760e+04 -9.32016e+04 Temperature Pressure (bar) Constr. rmsd 2.98485e+02 -8.48335e+01 1.94432e-04 DD step 226724999 load imb.: force 23.9% Step Time Lambda 226725000 4534500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86560e+03 1.21386e+04 1.25969e+01 8.87445e+01 -8.90676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40526e+04 -1.51011e+04 -1.23116e+05 3.02917e+04 -9.28241e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 4.18882e+00 1.88857e-04 DD step 226729999 load imb.: force 21.3% Step Time Lambda 226730000 4534600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97449e+03 1.18959e+04 2.56322e+01 7.43581e+01 -8.90377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43295e+04 -1.49955e+04 -1.23392e+05 3.06549e+04 -9.27375e+04 Temperature Pressure (bar) Constr. rmsd 3.00237e+02 3.64937e+01 2.05110e-04 DD step 226734999 load imb.: force 21.5% Step Time Lambda 226735000 4534700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95184e+03 1.18990e+04 2.02616e+01 8.66991e+01 -8.86977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41410e+04 -1.50744e+04 -1.22955e+05 3.03104e+04 -9.26450e+04 Temperature Pressure (bar) Constr. rmsd 2.96863e+02 -1.92713e+01 1.86862e-04 DD step 226739999 load imb.: force 20.7% Step Time Lambda 226740000 4534800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98051e+03 1.19763e+04 1.18167e+01 7.32970e+01 -8.93974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38877e+04 -1.49599e+04 -1.23203e+05 3.04114e+04 -9.27916e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 -1.84440e+01 1.90075e-04 DD step 226744999 load imb.: force 22.6% Step Time Lambda 226745000 4534900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90658e+03 1.18168e+04 3.46177e+01 5.42290e+01 -8.92225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40776e+04 -1.49590e+04 -1.23447e+05 3.11535e+04 -9.22933e+04 Temperature Pressure (bar) Constr. rmsd 3.05121e+02 -1.07022e+01 2.05512e-04 DD step 226749999 load imb.: force 21.3% Step Time Lambda 226750000 4535000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90933e+03 1.19044e+04 3.51954e+01 3.80317e+01 -8.94151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36389e+04 -1.48812e+04 -1.23048e+05 3.02918e+04 -9.27565e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 -1.08616e+02 1.92112e-04 DD step 226754999 load imb.: force 21.4% Step Time Lambda 226755000 4535100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98095e+03 1.20493e+04 9.27722e+00 6.20034e+01 -8.92108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41406e+04 -1.51152e+04 -1.23365e+05 3.05079e+04 -9.28573e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 3.02987e+01 1.88813e-04 DD step 226759999 load imb.: force 19.9% Step Time Lambda 226760000 4535200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07399e+03 1.19337e+04 1.33048e+01 5.29836e+01 -8.94858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45897e+04 -1.50439e+04 -1.24046e+05 3.06114e+04 -9.34341e+04 Temperature Pressure (bar) Constr. rmsd 2.99811e+02 5.34092e+01 2.09959e-04 DD step 226764999 load imb.: force 21.2% Step Time Lambda 226765000 4535300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94091e+03 1.17529e+04 1.47592e+01 5.82105e+01 -8.92613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39610e+04 -1.48789e+04 -1.23334e+05 3.11580e+04 -9.21764e+04 Temperature Pressure (bar) Constr. rmsd 3.05165e+02 6.69405e+01 2.01551e-04 DD step 226769999 load imb.: force 21.1% Step Time Lambda 226770000 4535400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04547e+03 1.17981e+04 1.99808e+01 7.56915e+01 -8.94808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38465e+04 -1.49239e+04 -1.23312e+05 3.04214e+04 -9.28904e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 -5.45714e+00 1.91724e-04 DD step 226774999 load imb.: force 22.1% Step Time Lambda 226775000 4535500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97123e+03 1.18941e+04 1.11598e+01 5.78933e+01 -8.90052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37455e+04 -1.50342e+04 -1.22851e+05 3.07509e+04 -9.20998e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 -3.45560e+01 1.97842e-04 DD step 226779999 load imb.: force 20.6% Step Time Lambda 226780000 4535600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94032e+03 1.19221e+04 2.21879e+01 5.44093e+01 -8.93739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41469e+04 -1.49743e+04 -1.23556e+05 3.05566e+04 -9.29996e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 -3.64125e+01 1.99650e-04 DD step 226784999 load imb.: force 19.1% Step Time Lambda 226785000 4535700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90630e+03 1.17366e+04 3.05893e+01 5.76769e+01 -8.90210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38110e+04 -1.49765e+04 -1.23077e+05 3.07437e+04 -9.23336e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 4.02998e+01 2.10951e-04 DD step 226789999 load imb.: force 24.7% Step Time Lambda 226790000 4535800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04900e+03 1.20101e+04 1.58505e+01 6.94702e+01 -8.96279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46342e+04 -1.50356e+04 -1.24153e+05 3.02799e+04 -9.38733e+04 Temperature Pressure (bar) Constr. rmsd 2.96565e+02 4.39187e+01 1.81352e-04 DD step 226794999 load imb.: force 20.7% Step Time Lambda 226795000 4535900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20719e+03 1.19311e+04 1.97199e+01 6.11890e+01 -8.92727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44009e+04 -1.50787e+04 -1.23533e+05 3.08033e+04 -9.27298e+04 Temperature Pressure (bar) Constr. rmsd 3.01691e+02 -7.90630e+01 1.92118e-04 DD step 226799999 load imb.: force 20.9% Step Time Lambda 226800000 4536000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98374e+03 1.17780e+04 2.41175e+01 7.28815e+01 -8.90024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40171e+04 -1.49490e+04 -1.23110e+05 3.08450e+04 -9.22648e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 -3.96705e+01 1.93663e-04 DD step 226804999 load imb.: force 24.4% Step Time Lambda 226805000 4536100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99860e+03 1.18557e+04 8.17743e+00 6.54837e+01 -8.83379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38455e+04 -1.50032e+04 -1.22259e+05 3.09706e+04 -9.12880e+04 Temperature Pressure (bar) Constr. rmsd 3.03330e+02 2.34603e+00 1.98531e-04 DD step 226809999 load imb.: force 18.9% Step Time Lambda 226810000 4536200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10185e+03 1.19012e+04 1.64075e+01 7.51076e+01 -8.93018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37627e+04 -1.50437e+04 -1.23014e+05 3.03098e+04 -9.27039e+04 Temperature Pressure (bar) Constr. rmsd 2.96857e+02 -1.22393e+01 1.94736e-04 DD step 226814999 load imb.: force 22.7% Step Time Lambda 226815000 4536300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10849e+03 1.18102e+04 1.25734e+01 6.49542e+01 -8.92674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40143e+04 -1.49945e+04 -1.23280e+05 3.09255e+04 -9.23545e+04 Temperature Pressure (bar) Constr. rmsd 3.02888e+02 -3.66514e+01 2.03592e-04 DD step 226819999 load imb.: force 24.6% Step Time Lambda 226820000 4536400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87605e+03 1.19019e+04 1.62664e+01 4.71215e+01 -8.94160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42010e+04 -1.49938e+04 -1.23769e+05 3.08624e+04 -9.29070e+04 Temperature Pressure (bar) Constr. rmsd 3.02270e+02 -4.51525e+01 2.04376e-04 DD step 226824999 load imb.: force 23.1% Step Time Lambda 226825000 4536500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17796e+03 1.19548e+04 1.37299e+01 6.34335e+01 -8.88620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42425e+04 -1.50005e+04 -1.22895e+05 3.09029e+04 -9.19922e+04 Temperature Pressure (bar) Constr. rmsd 3.02667e+02 6.40942e+01 1.92831e-04 DD step 226829999 load imb.: force 21.6% Step Time Lambda 226830000 4536600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06528e+03 1.20015e+04 2.68253e+01 8.08995e+01 -8.92020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36248e+04 -1.50531e+04 -1.22705e+05 3.03673e+04 -9.23381e+04 Temperature Pressure (bar) Constr. rmsd 2.97421e+02 -4.57339e+01 1.87489e-04 DD step 226834999 load imb.: force 22.8% Step Time Lambda 226835000 4536700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09583e+03 1.19017e+04 1.23147e+01 6.46354e+01 -8.89461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38934e+04 -1.50675e+04 -1.22833e+05 3.07407e+04 -9.20918e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 7.50216e+01 2.07430e-04 DD step 226839999 load imb.: force 23.1% Step Time Lambda 226840000 4536800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85053e+03 1.18730e+04 1.50957e+01 6.33540e+01 -8.92406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37172e+04 -1.48897e+04 -1.23046e+05 3.09469e+04 -9.20987e+04 Temperature Pressure (bar) Constr. rmsd 3.03097e+02 -2.49729e+01 2.03922e-04 DD step 226844999 load imb.: force 21.4% Step Time Lambda 226845000 4536900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97859e+03 1.20430e+04 1.43925e+01 6.21594e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40862e+04 -1.51028e+04 -1.23473e+05 3.11701e+04 -9.23028e+04 Temperature Pressure (bar) Constr. rmsd 3.05283e+02 -3.82379e+01 2.05861e-04 DD step 226849999 load imb.: force 22.9% Step Time Lambda 226850000 4537000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85243e+03 1.19630e+04 1.54430e+01 4.92972e+01 -8.90780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42508e+04 -1.49810e+04 -1.23430e+05 3.14809e+04 -9.19487e+04 Temperature Pressure (bar) Constr. rmsd 3.08327e+02 4.63259e+01 2.06534e-04 DD step 226854999 load imb.: force 23.1% Step Time Lambda 226855000 4537100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88486e+03 1.17999e+04 2.35468e+01 5.64240e+01 -8.96487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38521e+04 -1.48958e+04 -1.23632e+05 3.05797e+04 -9.30521e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 1.89105e+01 1.94842e-04 DD step 226859999 load imb.: force 24.5% Step Time Lambda 226860000 4537200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00761e+03 1.18126e+04 1.17687e+01 7.24527e+01 -8.90731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40908e+04 -1.49967e+04 -1.23256e+05 3.05484e+04 -9.27077e+04 Temperature Pressure (bar) Constr. rmsd 2.99194e+02 1.14697e+01 1.96336e-04 DD step 226864999 load imb.: force 23.1% Step Time Lambda 226865000 4537300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11629e+03 1.19000e+04 1.21721e+01 5.33778e+01 -8.92514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42651e+04 -1.50980e+04 -1.23533e+05 3.03844e+04 -9.31483e+04 Temperature Pressure (bar) Constr. rmsd 2.97588e+02 3.15745e+01 1.98947e-04 Writing checkpoint, step 226869745 at Wed Apr 8 22:07:38 2015 DD step 226869999 load imb.: force 19.8% Step Time Lambda 226870000 4537400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29463e+03 1.19561e+04 1.59638e+01 6.30428e+01 -8.91564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40383e+04 -1.51744e+04 -1.23039e+05 3.08409e+04 -9.21982e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 -1.68484e+01 1.94545e-04 DD step 226874999 load imb.: force 24.0% Step Time Lambda 226875000 4537500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18513e+03 1.17364e+04 2.45489e+01 5.61238e+01 -8.92999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38237e+04 -1.50280e+04 -1.23149e+05 3.04672e+04 -9.26822e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -2.52696e+01 2.02028e-04 DD step 226879999 load imb.: force 20.6% Step Time Lambda 226880000 4537600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05932e+03 1.18701e+04 1.27451e+01 5.51788e+01 -8.96253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39665e+04 -1.50056e+04 -1.23600e+05 3.08001e+04 -9.27999e+04 Temperature Pressure (bar) Constr. rmsd 3.01660e+02 -9.82787e+01 2.09964e-04 DD step 226884999 load imb.: force 22.9% Step Time Lambda 226885000 4537700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02407e+03 1.19174e+04 1.47423e+01 4.51158e+01 -8.90792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43532e+04 -1.51495e+04 -1.23580e+05 3.09606e+04 -9.26198e+04 Temperature Pressure (bar) Constr. rmsd 3.03232e+02 -2.92578e+01 2.01112e-04 DD step 226889999 load imb.: force 23.3% Step Time Lambda 226890000 4537800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33826e+03 1.19284e+04 4.47677e+00 4.57511e+01 -8.92650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41181e+04 -1.51736e+04 -1.23240e+05 3.07477e+04 -9.24921e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 -4.24660e+01 1.92091e-04 DD step 226894999 load imb.: force 20.2% Step Time Lambda 226895000 4537900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08298e+03 1.21517e+04 2.33302e+01 8.12772e+01 -8.97451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40300e+04 -1.50795e+04 -1.23515e+05 3.04119e+04 -9.31034e+04 Temperature Pressure (bar) Constr. rmsd 2.97858e+02 6.60792e+01 1.93452e-04 DD step 226899999 load imb.: force 18.6% Step Time Lambda 226900000 4538000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21197e+03 1.19760e+04 1.03153e+01 7.50222e+01 -8.88318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46978e+04 -1.51920e+04 -1.23448e+05 3.06218e+04 -9.28265e+04 Temperature Pressure (bar) Constr. rmsd 2.99913e+02 1.67367e+01 1.97067e-04 DD step 226904999 load imb.: force 21.1% Step Time Lambda 226905000 4538100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28728e+03 1.19364e+04 1.20170e+01 6.44657e+01 -8.97369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39631e+04 -1.51582e+04 -1.23558e+05 3.02773e+04 -9.32808e+04 Temperature Pressure (bar) Constr. rmsd 2.96539e+02 -5.64602e+01 1.85185e-04 DD step 226909999 load imb.: force 23.7% Step Time Lambda 226910000 4538200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19320e+03 1.18443e+04 2.91318e+01 5.39607e+01 -8.96049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43124e+04 -1.51376e+04 -1.23934e+05 3.08240e+04 -9.31103e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 -1.99496e+01 2.02098e-04 DD step 226914999 load imb.: force 20.0% Step Time Lambda 226915000 4538300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19304e+03 1.19486e+04 1.78848e+01 6.08854e+01 -8.98887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37667e+04 -1.50717e+04 -1.23507e+05 3.11423e+04 -9.23645e+04 Temperature Pressure (bar) Constr. rmsd 3.05011e+02 -6.12957e+01 2.05723e-04 DD step 226919999 load imb.: force 22.3% Step Time Lambda 226920000 4538400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06311e+03 1.16579e+04 2.02576e+01 4.56288e+01 -8.96498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35928e+04 -1.49345e+04 -1.23390e+05 3.08036e+04 -9.25867e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 1.02156e+02 1.97704e-04 DD step 226924999 load imb.: force 21.7% Step Time Lambda 226925000 4538500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00013e+03 1.18649e+04 1.06963e+01 6.18625e+01 -8.86782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41577e+04 -1.51077e+04 -1.23006e+05 3.06217e+04 -9.23842e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 -8.52698e+00 1.97592e-04 DD step 226929999 load imb.: force 20.6% Step Time Lambda 226930000 4538600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23711e+03 1.18764e+04 1.31107e+01 6.42294e+01 -8.90706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39509e+04 -1.50924e+04 -1.22923e+05 3.07496e+04 -9.21734e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -1.05363e+02 2.07524e-04 DD step 226934999 load imb.: force 22.0% Step Time Lambda 226935000 4538700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91408e+03 1.19039e+04 2.18403e+01 5.54520e+01 -8.92899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44423e+04 -1.50114e+04 -1.23848e+05 3.01274e+04 -9.37209e+04 Temperature Pressure (bar) Constr. rmsd 2.95071e+02 -3.17587e+01 1.90524e-04 DD step 226939999 load imb.: force 19.6% Step Time Lambda 226940000 4538800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18288e+03 1.17592e+04 1.48953e+01 7.60319e+01 -8.94684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34137e+04 -1.50190e+04 -1.22868e+05 3.07240e+04 -9.21441e+04 Temperature Pressure (bar) Constr. rmsd 3.00914e+02 1.02116e+00 1.91967e-04 DD step 226944999 load imb.: force 21.5% Step Time Lambda 226945000 4538900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08877e+03 1.19655e+04 1.10843e+01 4.19094e+01 -8.89691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45502e+04 -1.51692e+04 -1.23581e+05 3.06509e+04 -9.29303e+04 Temperature Pressure (bar) Constr. rmsd 3.00198e+02 5.76846e+01 2.02694e-04 DD step 226949999 load imb.: force 22.6% Step Time Lambda 226950000 4539000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04301e+03 1.17714e+04 6.44243e+00 7.67241e+01 -8.91372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34648e+04 -1.49484e+04 -1.22653e+05 3.07210e+04 -9.19318e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 1.96359e+01 2.04033e-04 DD step 226954999 load imb.: force 21.3% Step Time Lambda 226955000 4539100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05055e+03 1.17140e+04 8.64031e+00 9.33341e+01 -8.88868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.50800e+04 -1.23017e+05 3.05408e+04 -9.24764e+04 Temperature Pressure (bar) Constr. rmsd 2.99120e+02 -2.30629e+01 1.97462e-04 DD step 226959999 load imb.: force 22.1% Step Time Lambda 226960000 4539200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98567e+03 1.17753e+04 1.14559e+01 6.59445e+01 -8.97226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38968e+04 -1.50591e+04 -1.23840e+05 3.10091e+04 -9.28310e+04 Temperature Pressure (bar) Constr. rmsd 3.03707e+02 -4.43600e+00 1.94083e-04 DD step 226964999 load imb.: force 19.2% Step Time Lambda 226965000 4539300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92718e+03 1.18732e+04 2.22903e+01 5.88293e+01 -8.87221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43334e+04 -1.51571e+04 -1.23331e+05 3.06127e+04 -9.27185e+04 Temperature Pressure (bar) Constr. rmsd 2.99824e+02 -5.41291e+01 1.91875e-04 DD step 226969999 load imb.: force 22.6% Step Time Lambda 226970000 4539400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89491e+03 1.17067e+04 1.34467e+01 5.70585e+01 -8.98959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32328e+04 -1.48118e+04 -1.23268e+05 3.04545e+04 -9.28138e+04 Temperature Pressure (bar) Constr. rmsd 2.98275e+02 7.41904e+00 1.98613e-04 DD step 226974999 load imb.: force 19.2% Step Time Lambda 226975000 4539500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06261e+03 1.17784e+04 1.69992e+01 5.93058e+01 -8.94175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31410e+04 -1.50187e+04 -1.22660e+05 3.07160e+04 -9.19440e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 7.13858e+00 2.00987e-04 DD step 226979999 load imb.: force 25.3% Step Time Lambda 226980000 4539600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15978e+03 1.17652e+04 1.84820e+01 8.54922e+01 -8.93007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36178e+04 -1.48523e+04 -1.22742e+05 3.06955e+04 -9.20463e+04 Temperature Pressure (bar) Constr. rmsd 3.00635e+02 4.59087e+01 1.92614e-04 DD step 226984999 load imb.: force 24.8% Step Time Lambda 226985000 4539700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94139e+03 1.19806e+04 9.51818e+00 5.70464e+01 -8.96067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41971e+04 -1.50462e+04 -1.23861e+05 3.03771e+04 -9.34843e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 2.43286e+01 1.88507e-04 DD step 226989999 load imb.: force 22.5% Step Time Lambda 226990000 4539800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91875e+03 1.17746e+04 2.13980e+01 6.03734e+01 -8.89795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39096e+04 -1.48944e+04 -1.23008e+05 3.06563e+04 -9.23520e+04 Temperature Pressure (bar) Constr. rmsd 3.00251e+02 -1.77525e+01 1.99167e-04 DD step 226994999 load imb.: force 22.4% Step Time Lambda 226995000 4539900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01426e+03 1.19531e+04 1.05744e+01 5.79569e+01 -8.96521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34067e+04 -1.49880e+04 -1.23011e+05 3.06892e+04 -9.23217e+04 Temperature Pressure (bar) Constr. rmsd 3.00573e+02 -1.50522e+01 2.07449e-04 DD step 226999999 load imb.: force 20.7% Step Time Lambda 227000000 4540000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11963e+03 1.17718e+04 8.94489e+00 4.08968e+01 -8.92533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41453e+04 -1.49812e+04 -1.23438e+05 3.04686e+04 -9.29698e+04 Temperature Pressure (bar) Constr. rmsd 2.98413e+02 -7.45885e+01 1.90151e-04 DD step 227004999 load imb.: force 20.6% Step Time Lambda 227005000 4540100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10505e+03 1.16263e+04 1.17523e+01 4.88313e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32885e+04 -1.48505e+04 -1.22897e+05 3.02240e+04 -9.26732e+04 Temperature Pressure (bar) Constr. rmsd 2.96017e+02 6.00505e+01 1.83600e-04 DD step 227009999 load imb.: force 22.4% Step Time Lambda 227010000 4540200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01870e+03 1.18376e+04 2.47376e+01 5.77198e+01 -8.93811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43686e+04 -1.51799e+04 -1.23991e+05 3.04372e+04 -9.35536e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 1.72549e+02 1.84441e-04 DD step 227014999 load imb.: force 21.5% Step Time Lambda 227015000 4540300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22252e+03 1.19038e+04 2.09632e+01 5.63621e+01 -8.88591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42537e+04 -1.51566e+04 -1.23066e+05 3.11778e+04 -9.18880e+04 Temperature Pressure (bar) Constr. rmsd 3.05359e+02 -4.13738e+01 2.08770e-04 DD step 227019999 load imb.: force 20.4% Step Time Lambda 227020000 4540400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99823e+03 1.18312e+04 7.10182e+00 4.95121e+01 -8.93054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42542e+04 -1.49783e+04 -1.23652e+05 3.04237e+04 -9.32283e+04 Temperature Pressure (bar) Constr. rmsd 2.97973e+02 -1.14631e+01 1.95055e-04 DD step 227024999 load imb.: force 21.8% Step Time Lambda 227025000 4540500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06283e+03 1.19169e+04 1.49351e+01 5.83411e+01 -8.88846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38290e+04 -1.49966e+04 -1.22657e+05 3.07729e+04 -9.18842e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 6.74466e+00 2.04976e-04 DD step 227029999 load imb.: force 23.7% Step Time Lambda 227030000 4540600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06539e+03 1.20313e+04 2.57026e+01 6.66144e+01 -8.92557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43889e+04 -1.51541e+04 -1.23610e+05 3.06901e+04 -9.29195e+04 Temperature Pressure (bar) Constr. rmsd 3.00583e+02 -1.13752e+02 1.94484e-04 DD step 227034999 load imb.: force 20.6% Step Time Lambda 227035000 4540700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09138e+03 1.18808e+04 1.13364e+01 4.69203e+01 -8.83709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42264e+04 -1.49366e+04 -1.22503e+05 3.04765e+04 -9.20269e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 -4.56373e+01 1.97016e-04 DD step 227039999 load imb.: force 23.4% Step Time Lambda 227040000 4540800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11915e+03 1.19011e+04 2.55811e+01 6.59710e+01 -8.95444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43443e+04 -1.51466e+04 -1.23924e+05 3.05556e+04 -9.33680e+04 Temperature Pressure (bar) Constr. rmsd 2.99265e+02 -6.13745e+01 2.14376e-04 DD step 227044999 load imb.: force 20.0% Step Time Lambda 227045000 4540900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16721e+03 1.18194e+04 1.44002e+01 4.96531e+01 -8.97139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35526e+04 -1.49321e+04 -1.23148e+05 3.07067e+04 -9.24413e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -7.01406e+01 2.05467e-04 DD step 227049999 load imb.: force 22.6% Step Time Lambda 227050000 4541000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29095e+03 1.19300e+04 1.37136e+01 5.25778e+01 -8.98463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39910e+04 -1.51199e+04 -1.23670e+05 3.05424e+04 -9.31277e+04 Temperature Pressure (bar) Constr. rmsd 2.99136e+02 -1.15226e+02 1.86522e-04 DD step 227054999 load imb.: force 20.2% Step Time Lambda 227055000 4541100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84912e+03 1.18558e+04 1.22692e+01 5.79702e+01 -8.95117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41069e+04 -1.50035e+04 -1.23847e+05 3.03732e+04 -9.34738e+04 Temperature Pressure (bar) Constr. rmsd 2.97479e+02 5.76351e+01 1.93873e-04 DD step 227059999 load imb.: force 22.1% Step Time Lambda 227060000 4541200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18361e+03 1.19884e+04 1.47664e+01 6.14467e+01 -8.92941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38148e+04 -1.49719e+04 -1.22833e+05 3.03697e+04 -9.24629e+04 Temperature Pressure (bar) Constr. rmsd 2.97444e+02 1.63837e+01 2.04491e-04 DD step 227064999 load imb.: force 22.1% Step Time Lambda 227065000 4541300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14775e+03 1.18507e+04 1.24391e+01 5.88372e+01 -8.97993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40806e+04 -1.49900e+04 -1.23800e+05 3.08062e+04 -9.29940e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 2.42976e+01 1.96900e-04 DD step 227069999 load imb.: force 21.7% Step Time Lambda 227070000 4541400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18118e+03 1.16872e+04 1.85623e+01 4.63171e+01 -8.90021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36985e+04 -1.50536e+04 -1.22821e+05 3.05747e+04 -9.22462e+04 Temperature Pressure (bar) Constr. rmsd 2.99452e+02 2.55587e+01 1.85641e-04 DD step 227074999 load imb.: force 24.6% Step Time Lambda 227075000 4541500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05831e+03 1.18038e+04 1.62715e+01 4.60022e+01 -8.89063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39824e+04 -1.50336e+04 -1.22998e+05 3.05134e+04 -9.24846e+04 Temperature Pressure (bar) Constr. rmsd 2.98852e+02 -2.29214e+01 2.08210e-04 DD step 227079999 load imb.: force 21.8% Step Time Lambda 227080000 4541600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24144e+03 1.20336e+04 3.77407e+01 3.57941e+01 -8.92043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40833e+04 -1.51490e+04 -1.23088e+05 3.05728e+04 -9.25153e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 -6.67884e-01 2.03456e-04 DD step 227084999 load imb.: force 20.0% Step Time Lambda 227085000 4541700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01311e+03 1.19533e+04 1.77564e+01 7.43987e+01 -8.90564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39633e+04 -1.49691e+04 -1.22930e+05 3.10504e+04 -9.18799e+04 Temperature Pressure (bar) Constr. rmsd 3.04111e+02 -1.85315e+01 2.01730e-04 DD step 227089999 load imb.: force 23.0% Step Time Lambda 227090000 4541800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94058e+03 1.19577e+04 1.45684e+01 5.01774e+01 -8.93304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38447e+04 -1.49889e+04 -1.23201e+05 3.15884e+04 -9.16125e+04 Temperature Pressure (bar) Constr. rmsd 3.09381e+02 -4.77402e+00 2.09464e-04 DD step 227094999 load imb.: force 21.0% Step Time Lambda 227095000 4541900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01199e+03 1.19738e+04 7.42344e+00 6.34790e+01 -8.95006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43968e+04 -1.49785e+04 -1.23819e+05 3.08980e+04 -9.29212e+04 Temperature Pressure (bar) Constr. rmsd 3.02619e+02 -7.66015e+00 1.94561e-04 DD step 227099999 load imb.: force 21.6% Step Time Lambda 227100000 4542000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15881e+03 1.19613e+04 2.32425e+01 4.26966e+01 -8.93175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40797e+04 -1.50167e+04 -1.23228e+05 3.04375e+04 -9.27904e+04 Temperature Pressure (bar) Constr. rmsd 2.98108e+02 -9.00635e+01 1.89198e-04 DD step 227104999 load imb.: force 19.9% Step Time Lambda 227105000 4542100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01132e+03 1.18397e+04 2.56809e+01 5.20262e+01 -8.94870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42637e+04 -1.50511e+04 -1.23873e+05 3.03624e+04 -9.35107e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 5.00350e+01 2.04027e-04 DD step 227109999 load imb.: force 19.6% Step Time Lambda 227110000 4542200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02293e+03 1.19564e+04 1.07898e+01 6.38936e+01 -8.88734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38597e+04 -1.50955e+04 -1.22775e+05 3.07749e+04 -9.19997e+04 Temperature Pressure (bar) Constr. rmsd 3.01413e+02 4.64000e+01 1.92269e-04 DD step 227114999 load imb.: force 22.8% Step Time Lambda 227115000 4542300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99972e+03 1.20586e+04 2.33923e+01 3.56674e+01 -8.92595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45291e+04 -1.50677e+04 -1.23739e+05 2.99769e+04 -9.37620e+04 Temperature Pressure (bar) Constr. rmsd 2.93597e+02 -6.99280e+01 1.92646e-04 DD step 227119999 load imb.: force 20.9% Step Time Lambda 227120000 4542400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21740e+03 1.17960e+04 1.37470e+01 5.50152e+01 -8.90600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40311e+04 -1.48748e+04 -1.22884e+05 3.07419e+04 -9.21419e+04 Temperature Pressure (bar) Constr. rmsd 3.01090e+02 8.75122e+00 1.96503e-04 DD step 227124999 load imb.: force 20.8% Step Time Lambda 227125000 4542500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04830e+03 1.19743e+04 7.37694e+00 7.34755e+01 -8.93402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40698e+04 -1.51526e+04 -1.23459e+05 3.05376e+04 -9.29216e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 2.79682e+01 1.98213e-04 DD step 227129999 load imb.: force 21.6% Step Time Lambda 227130000 4542600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93727e+03 1.22456e+04 1.37398e+01 4.98666e+01 -8.89340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46443e+04 -1.51573e+04 -1.23489e+05 3.04291e+04 -9.30600e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 -3.17273e+00 1.98218e-04 DD step 227134999 load imb.: force 22.4% Step Time Lambda 227135000 4542700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01211e+03 1.19083e+04 1.91521e+01 6.22117e+01 -8.95971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41621e+04 -1.49953e+04 -1.23753e+05 3.03547e+04 -9.33981e+04 Temperature Pressure (bar) Constr. rmsd 2.97297e+02 -3.32104e+01 1.85361e-04 DD step 227139999 load imb.: force 21.6% Step Time Lambda 227140000 4542800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06062e+03 1.18611e+04 2.29554e+01 4.31379e+01 -8.86464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38595e+04 -1.50186e+04 -1.22537e+05 3.04293e+04 -9.21074e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 -2.66923e+01 2.05241e-04 DD step 227144999 load imb.: force 22.7% Step Time Lambda 227145000 4542900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.19065e+04 1.41605e+01 6.19152e+01 -8.84845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45900e+04 -1.50734e+04 -1.23095e+05 3.07155e+04 -9.23794e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 7.57163e+01 2.00611e-04 DD step 227149999 load imb.: force 23.6% Step Time Lambda 227150000 4543000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14675e+03 1.18174e+04 2.31269e+01 5.32221e+01 -8.96986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35649e+04 -1.48582e+04 -1.23081e+05 3.07008e+04 -9.23805e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 3.31644e+01 1.99101e-04 DD step 227154999 load imb.: force 20.7% Step Time Lambda 227155000 4543100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18749e+03 1.19393e+04 1.60810e+01 5.63690e+01 -8.89884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37543e+04 -1.51761e+04 -1.22720e+05 3.06251e+04 -9.20945e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 -1.11551e+01 2.08568e-04 DD step 227159999 load imb.: force 23.7% Step Time Lambda 227160000 4543200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11797e+03 1.20136e+04 1.52080e+01 7.70958e+01 -8.87626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40940e+04 -1.50642e+04 -1.22697e+05 3.05718e+04 -9.21251e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 6.53188e+00 1.89656e-04 DD step 227164999 load imb.: force 19.9% Step Time Lambda 227165000 4543300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08932e+03 1.18476e+04 2.20978e+01 4.64405e+01 -8.94350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38273e+04 -1.50622e+04 -1.23319e+05 3.05446e+04 -9.27745e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -9.38131e+01 1.94654e-04 DD step 227169999 load imb.: force 20.8% Step Time Lambda 227170000 4543400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09575e+03 1.18681e+04 1.25985e+01 5.99309e+01 -9.01269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39098e+04 -1.50709e+04 -1.24071e+05 3.03984e+04 -9.36727e+04 Temperature Pressure (bar) Constr. rmsd 2.97726e+02 -6.65919e+01 2.01230e-04 DD step 227174999 load imb.: force 21.7% Step Time Lambda 227175000 4543500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98284e+03 1.20319e+04 1.36905e+01 5.06316e+01 -8.88110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41838e+04 -1.51367e+04 -1.23052e+05 3.07093e+04 -9.23432e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 -5.70166e+01 1.94203e-04 DD step 227179999 load imb.: force 22.4% Step Time Lambda 227180000 4543600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02974e+03 1.18481e+04 1.54159e+01 4.43647e+01 -8.96278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44090e+04 -1.51381e+04 -1.24237e+05 3.09183e+04 -9.33190e+04 Temperature Pressure (bar) Constr. rmsd 3.02817e+02 -3.98967e+01 1.97573e-04 DD step 227184999 load imb.: force 20.9% Step Time Lambda 227185000 4543700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15296e+03 1.19898e+04 1.10249e+01 6.88407e+01 -8.91908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42684e+04 -1.50450e+04 -1.23282e+05 3.02703e+04 -9.30113e+04 Temperature Pressure (bar) Constr. rmsd 2.96470e+02 -8.62361e+01 1.80172e-04 DD step 227189999 load imb.: force 21.3% Step Time Lambda 227190000 4543800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19741e+03 1.17330e+04 2.87212e+01 5.59821e+01 -8.90944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36756e+04 -1.49408e+04 -1.22696e+05 3.06336e+04 -9.20620e+04 Temperature Pressure (bar) Constr. rmsd 3.00029e+02 6.09986e+01 1.96982e-04 DD step 227194999 load imb.: force 21.4% Step Time Lambda 227195000 4543900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94444e+03 1.17564e+04 2.27413e+01 7.07353e+01 -8.93610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38492e+04 -1.50110e+04 -1.23427e+05 3.06789e+04 -9.27481e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 -6.57584e+01 1.96421e-04 DD step 227199999 load imb.: force 23.8% Step Time Lambda 227200000 4544000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09314e+03 1.16748e+04 8.97705e+00 6.06519e+01 -8.94901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35856e+04 -1.50201e+04 -1.23258e+05 3.06829e+04 -9.25754e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -1.83103e+01 1.88654e-04 DD step 227204999 load imb.: force 20.7% Step Time Lambda 227205000 4544100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13265e+03 1.15629e+04 8.93631e+00 5.95254e+01 -8.89375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35321e+04 -1.48888e+04 -1.22594e+05 3.05669e+04 -9.20275e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 7.61383e+00 2.06532e-04 DD step 227209999 load imb.: force 20.4% Step Time Lambda 227210000 4544200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16822e+03 1.20519e+04 1.64278e+01 6.95819e+01 -8.97575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42320e+04 -1.51188e+04 -1.23802e+05 3.03255e+04 -9.34767e+04 Temperature Pressure (bar) Constr. rmsd 2.97011e+02 1.00064e+02 2.04734e-04 DD step 227214999 load imb.: force 20.9% Step Time Lambda 227215000 4544300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09646e+03 1.19158e+04 2.23261e+01 5.60042e+01 -8.91257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41451e+04 -1.50521e+04 -1.23232e+05 3.08499e+04 -9.23824e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 -3.51135e+01 2.03446e-04 DD step 227219999 load imb.: force 22.6% Step Time Lambda 227220000 4544400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02471e+03 1.19465e+04 2.38565e+01 4.40857e+01 -8.92711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36273e+04 -1.51423e+04 -1.23002e+05 3.04898e+04 -9.25118e+04 Temperature Pressure (bar) Constr. rmsd 2.98621e+02 1.67958e+01 1.99884e-04 DD step 227224999 load imb.: force 22.4% Step Time Lambda 227225000 4544500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90493e+03 1.17482e+04 2.12808e+01 7.47665e+01 -8.92712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32543e+04 -1.48107e+04 -1.22587e+05 3.05501e+04 -9.20369e+04 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 -6.18049e+01 1.98420e-04 DD step 227229999 load imb.: force 20.6% Step Time Lambda 227230000 4544600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13671e+03 1.18052e+04 1.74553e+01 5.91915e+01 -8.94266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37122e+04 -1.50374e+04 -1.23158e+05 3.04508e+04 -9.27070e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 4.09314e+01 2.04682e-04 DD step 227234999 load imb.: force 19.8% Step Time Lambda 227235000 4544700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06171e+03 1.18917e+04 1.18460e+01 6.03415e+01 -8.92533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37917e+04 -1.49741e+04 -1.22994e+05 3.08658e+04 -9.21278e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 9.16748e+00 1.93408e-04 DD step 227239999 load imb.: force 24.1% Step Time Lambda 227240000 4544800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99370e+03 1.19892e+04 1.62433e+01 5.46519e+01 -8.93527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41324e+04 -1.50107e+04 -1.23442e+05 3.08086e+04 -9.26333e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 4.78208e+01 1.91567e-04 DD step 227244999 load imb.: force 21.7% Step Time Lambda 227245000 4544900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20658e+03 1.20202e+04 1.05754e+01 7.48118e+01 -8.96021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36845e+04 -1.49798e+04 -1.22954e+05 3.05915e+04 -9.23627e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 -3.31846e+01 2.02183e-04 DD step 227249999 load imb.: force 23.4% Step Time Lambda 227250000 4545000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10111e+03 1.17280e+04 1.23995e+01 6.30933e+01 -8.93052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38363e+04 -1.49860e+04 -1.23223e+05 3.07323e+04 -9.24905e+04 Temperature Pressure (bar) Constr. rmsd 3.00995e+02 5.26916e+01 1.97341e-04 DD step 227254999 load imb.: force 21.4% Step Time Lambda 227255000 4545100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91681e+03 1.17951e+04 9.55768e+00 7.58201e+01 -8.88055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36433e+04 -1.49268e+04 -1.22578e+05 3.02708e+04 -9.23075e+04 Temperature Pressure (bar) Constr. rmsd 2.96476e+02 -4.56444e+00 1.82897e-04 DD step 227259999 load imb.: force 21.7% Step Time Lambda 227260000 4545200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94782e+03 1.20475e+04 2.44775e+01 6.63793e+01 -8.99754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43036e+04 -1.50797e+04 -1.24272e+05 3.01763e+04 -9.40962e+04 Temperature Pressure (bar) Constr. rmsd 2.95550e+02 8.88736e+01 1.83969e-04 DD step 227264999 load imb.: force 23.6% Step Time Lambda 227265000 4545300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11782e+03 1.19119e+04 1.62661e+01 5.12730e+01 -8.97035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38421e+04 -1.49927e+04 -1.23441e+05 3.02581e+04 -9.31830e+04 Temperature Pressure (bar) Constr. rmsd 2.96351e+02 -4.18455e+01 1.88020e-04 DD step 227269999 load imb.: force 19.5% Step Time Lambda 227270000 4545400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18817e+03 1.18659e+04 1.24257e+01 4.82211e+01 -8.96506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38854e+04 -1.50365e+04 -1.23458e+05 3.01199e+04 -9.33379e+04 Temperature Pressure (bar) Constr. rmsd 2.94997e+02 7.45670e+00 1.88127e-04 DD step 227274999 load imb.: force 22.8% Step Time Lambda 227275000 4545500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25630e+03 1.19549e+04 1.12719e+01 5.22733e+01 -8.92421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42401e+04 -1.52197e+04 -1.23427e+05 3.07144e+04 -9.27127e+04 Temperature Pressure (bar) Constr. rmsd 3.00820e+02 -4.35346e+01 1.95786e-04 DD step 227279999 load imb.: force 23.3% Step Time Lambda 227280000 4545600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19463e+03 1.19882e+04 2.53281e+01 6.68624e+01 -8.95745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34332e+04 -1.50736e+04 -1.22806e+05 3.09520e+04 -9.18542e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 2.94331e+01 1.89553e-04 DD step 227284999 load imb.: force 21.2% Step Time Lambda 227285000 4545700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92144e+03 1.16639e+04 1.41735e+01 8.82008e+01 -8.90191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32745e+04 -1.47887e+04 -1.22395e+05 3.05464e+04 -9.18482e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 -3.31558e+01 1.91698e-04 DD step 227289999 load imb.: force 19.8% Step Time Lambda 227290000 4545800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84517e+03 1.19131e+04 1.51726e+01 6.32445e+01 -8.89014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38061e+04 -1.48990e+04 -1.22770e+05 3.07243e+04 -9.20456e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 8.81321e+01 1.92155e-04 DD step 227294999 load imb.: force 20.3% Step Time Lambda 227295000 4545900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08705e+03 1.19207e+04 3.03729e+01 6.49469e+01 -8.94320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41692e+04 -1.51049e+04 -1.23603e+05 3.08951e+04 -9.27079e+04 Temperature Pressure (bar) Constr. rmsd 3.02589e+02 7.58672e+01 2.00097e-04 DD step 227299999 load imb.: force 19.3% Step Time Lambda 227300000 4546000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22876e+03 1.18286e+04 9.20648e+00 6.72557e+01 -8.88752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35014e+04 -1.50375e+04 -1.22280e+05 3.06324e+04 -9.16479e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 6.49305e+01 1.89512e-04 DD step 227304999 load imb.: force 22.5% Step Time Lambda 227305000 4546100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09411e+03 1.17133e+04 1.76949e+01 5.66966e+01 -8.93362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35527e+04 -1.49470e+04 -1.22954e+05 3.02918e+04 -9.26624e+04 Temperature Pressure (bar) Constr. rmsd 2.96681e+02 6.37777e+01 1.90878e-04 DD step 227309999 load imb.: force 18.7% Step Time Lambda 227310000 4546200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22901e+03 1.20483e+04 1.11741e+01 7.05663e+01 -8.89446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39987e+04 -1.51575e+04 -1.22742e+05 3.05758e+04 -9.21659e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -1.18819e+02 2.00610e-04 DD step 227314999 load imb.: force 20.4% Step Time Lambda 227315000 4546300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95914e+03 1.17641e+04 1.10837e+01 3.15996e+01 -8.92198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36884e+04 -1.49129e+04 -1.23055e+05 3.03410e+04 -9.27142e+04 Temperature Pressure (bar) Constr. rmsd 2.97163e+02 -9.10736e+01 2.00292e-04 DD step 227319999 load imb.: force 25.2% Step Time Lambda 227320000 4546400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15084e+03 1.18818e+04 1.57176e+01 8.75498e+01 -8.96270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42422e+04 -1.49689e+04 -1.23702e+05 3.05923e+04 -9.31099e+04 Temperature Pressure (bar) Constr. rmsd 2.99624e+02 7.46145e+01 1.96592e-04 DD step 227324999 load imb.: force 20.5% Step Time Lambda 227325000 4546500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11722e+03 1.19448e+04 7.15951e+00 4.37441e+01 -8.92498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37735e+04 -1.50973e+04 -1.23008e+05 3.04715e+04 -9.25361e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 -1.76236e+00 1.93594e-04 Writing checkpoint, step 227327265 at Wed Apr 8 22:22:38 2015 DD step 227329999 load imb.: force 21.1% Step Time Lambda 227330000 4546600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21060e+03 1.17819e+04 2.34631e+01 5.56200e+01 -8.92193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39671e+04 -1.49271e+04 -1.23042e+05 3.02658e+04 -9.27761e+04 Temperature Pressure (bar) Constr. rmsd 2.96426e+02 -3.75351e+01 1.91608e-04 DD step 227334999 load imb.: force 23.2% Step Time Lambda 227335000 4546700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02162e+03 1.18995e+04 9.96555e+00 6.20092e+01 -8.96702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36881e+04 -1.49422e+04 -1.23307e+05 3.09985e+04 -9.23089e+04 Temperature Pressure (bar) Constr. rmsd 3.03603e+02 1.33180e+02 1.94423e-04 DD step 227339999 load imb.: force 23.5% Step Time Lambda 227340000 4546800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17815e+03 1.17227e+04 2.08749e+01 6.85259e+01 -8.84508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39121e+04 -1.49534e+04 -1.22326e+05 3.05710e+04 -9.17550e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 2.19885e+01 2.01529e-04 DD step 227344999 load imb.: force 23.2% Step Time Lambda 227345000 4546900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24358e+03 1.20238e+04 2.42504e+01 5.77934e+01 -8.97358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39490e+04 -1.51145e+04 -1.23450e+05 3.07484e+04 -9.27015e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 -4.77058e+01 1.92785e-04 DD step 227349999 load imb.: force 21.7% Step Time Lambda 227350000 4547000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92317e+03 1.19140e+04 1.90358e+01 6.04672e+01 -8.91851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40378e+04 -1.51325e+04 -1.23439e+05 3.09763e+04 -9.24625e+04 Temperature Pressure (bar) Constr. rmsd 3.03385e+02 1.04792e+02 1.94620e-04 DD step 227354999 load imb.: force 21.7% Step Time Lambda 227355000 4547100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00478e+03 1.19774e+04 1.49435e+01 8.81531e+01 -8.89424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44813e+04 -1.50123e+04 -1.23351e+05 3.05967e+04 -9.27540e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -6.43759e+01 1.82414e-04 DD step 227359999 load imb.: force 21.6% Step Time Lambda 227360000 4547200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94420e+03 1.18510e+04 1.30715e+01 6.18408e+01 -8.93252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35710e+04 -1.49363e+04 -1.22962e+05 3.08602e+04 -9.21022e+04 Temperature Pressure (bar) Constr. rmsd 3.02248e+02 -8.29356e+01 2.10279e-04 DD step 227364999 load imb.: force 21.3% Step Time Lambda 227365000 4547300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04186e+03 1.19174e+04 1.13580e+01 7.58507e+01 -8.93499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39795e+04 -1.51219e+04 -1.23405e+05 3.08428e+04 -9.25620e+04 Temperature Pressure (bar) Constr. rmsd 3.02078e+02 1.00160e+02 1.95114e-04 DD step 227369999 load imb.: force 20.4% Step Time Lambda 227370000 4547400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95803e+03 1.18906e+04 1.51518e+01 5.63398e+01 -8.98061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37664e+04 -1.49345e+04 -1.23587e+05 3.11753e+04 -9.24115e+04 Temperature Pressure (bar) Constr. rmsd 3.05334e+02 2.55215e+01 2.03792e-04 DD step 227374999 load imb.: force 22.5% Step Time Lambda 227375000 4547500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96767e+03 1.19970e+04 2.48673e+01 6.10826e+01 -8.85395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45730e+04 -1.51350e+04 -1.23197e+05 3.02826e+04 -9.29143e+04 Temperature Pressure (bar) Constr. rmsd 2.96591e+02 -5.51917e+01 1.94586e-04 DD step 227379999 load imb.: force 22.6% Step Time Lambda 227380000 4547600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94246e+03 1.18235e+04 1.69821e+01 6.68571e+01 -8.87923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40945e+04 -1.49473e+04 -1.22984e+05 3.09054e+04 -9.20790e+04 Temperature Pressure (bar) Constr. rmsd 3.02691e+02 -2.87732e+01 1.96364e-04 DD step 227384999 load imb.: force 23.7% Step Time Lambda 227385000 4547700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87717e+03 1.20823e+04 2.15608e+01 6.12896e+01 -8.98644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37155e+04 -1.51264e+04 -1.23664e+05 3.11389e+04 -9.25252e+04 Temperature Pressure (bar) Constr. rmsd 3.04977e+02 -1.33311e+01 2.12686e-04 DD step 227389999 load imb.: force 27.0% Step Time Lambda 227390000 4547800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11696e+03 1.19090e+04 3.23134e+01 4.51971e+01 -8.92979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42645e+04 -1.50933e+04 -1.23552e+05 3.05594e+04 -9.29927e+04 Temperature Pressure (bar) Constr. rmsd 2.99302e+02 5.49336e+01 1.84158e-04 DD step 227394999 load imb.: force 21.6% Step Time Lambda 227395000 4547900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99505e+03 1.16309e+04 2.53751e+01 5.16145e+01 -8.94508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35389e+04 -1.48564e+04 -1.23143e+05 3.01062e+04 -9.30370e+04 Temperature Pressure (bar) Constr. rmsd 2.94863e+02 -8.43411e+01 1.85492e-04 DD step 227399999 load imb.: force 20.4% Step Time Lambda 227400000 4548000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09011e+03 1.18172e+04 2.51763e+01 4.85563e+01 -8.90470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40281e+04 -1.50185e+04 -1.23112e+05 3.09478e+04 -9.21647e+04 Temperature Pressure (bar) Constr. rmsd 3.03106e+02 -3.26112e+00 1.93899e-04 DD step 227404999 load imb.: force 24.6% Step Time Lambda 227405000 4548100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04648e+03 1.19487e+04 1.67959e+01 6.39370e+01 -8.98401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40849e+04 -1.49860e+04 -1.23835e+05 3.02945e+04 -9.35405e+04 Temperature Pressure (bar) Constr. rmsd 2.96708e+02 3.39689e+01 1.90631e-04 DD step 227409999 load imb.: force 19.5% Step Time Lambda 227410000 4548200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20146e+03 1.19129e+04 1.50261e+01 6.95370e+01 -8.92229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34047e+04 -1.51300e+04 -1.22559e+05 3.04132e+04 -9.21455e+04 Temperature Pressure (bar) Constr. rmsd 2.97870e+02 -7.55935e+00 1.97014e-04 DD step 227414999 load imb.: force 22.8% Step Time Lambda 227415000 4548300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95884e+03 1.19501e+04 2.09487e+01 4.77917e+01 -8.90398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42881e+04 -1.49681e+04 -1.23318e+05 3.08403e+04 -9.24781e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 1.52088e+01 2.05263e-04 DD step 227419999 load imb.: force 20.4% Step Time Lambda 227420000 4548400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23842e+03 1.21276e+04 1.03444e+01 5.18904e+01 -8.89215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49763e+04 -1.51833e+04 -1.23653e+05 3.09240e+04 -9.27288e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 -2.59673e+01 2.03428e-04 DD step 227424999 load imb.: force 24.2% Step Time Lambda 227425000 4548500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00273e+03 1.17703e+04 2.29840e+01 3.81450e+01 -8.96587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40454e+04 -1.50354e+04 -1.23905e+05 3.08352e+04 -9.30702e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 -2.01064e+01 2.03687e-04 DD step 227429999 load imb.: force 23.2% Step Time Lambda 227430000 4548600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97932e+03 1.16960e+04 1.29500e+01 7.53302e+01 -8.91733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40252e+04 -1.49666e+04 -1.23401e+05 3.07218e+04 -9.26796e+04 Temperature Pressure (bar) Constr. rmsd 3.00893e+02 -7.00795e+01 1.97636e-04 DD step 227434999 load imb.: force 21.4% Step Time Lambda 227435000 4548700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19683e+03 1.21148e+04 1.28855e+01 6.95190e+01 -8.91628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38143e+04 -1.52353e+04 -1.22818e+05 3.05066e+04 -9.23117e+04 Temperature Pressure (bar) Constr. rmsd 2.98785e+02 -6.07930e+01 2.03677e-04 DD step 227439999 load imb.: force 18.9% Step Time Lambda 227440000 4548800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28063e+03 1.19858e+04 2.05802e+01 5.43294e+01 -8.93994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43668e+04 -1.50389e+04 -1.23464e+05 3.09391e+04 -9.25246e+04 Temperature Pressure (bar) Constr. rmsd 3.03021e+02 -1.53270e+01 2.02999e-04 DD step 227444999 load imb.: force 21.6% Step Time Lambda 227445000 4548900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11384e+03 1.18524e+04 1.95589e+01 7.52624e+01 -8.94693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34573e+04 -1.50676e+04 -1.22933e+05 3.07174e+04 -9.22158e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 1.17657e+01 2.05249e-04 DD step 227449999 load imb.: force 21.8% Step Time Lambda 227450000 4549000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15372e+03 1.19682e+04 1.22221e+01 5.91290e+01 -8.90398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38041e+04 -1.49819e+04 -1.22632e+05 3.04497e+04 -9.21827e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 2.31654e+01 1.90364e-04 DD step 227454999 load imb.: force 21.5% Step Time Lambda 227455000 4549100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91214e+03 1.19210e+04 1.57490e+01 5.63534e+01 -8.89194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40926e+04 -1.49660e+04 -1.23073e+05 3.08567e+04 -9.22161e+04 Temperature Pressure (bar) Constr. rmsd 3.02214e+02 3.62777e+01 1.97600e-04 DD step 227459999 load imb.: force 19.3% Step Time Lambda 227460000 4549200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09931e+03 1.18427e+04 2.58039e+01 4.63854e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39043e+04 -1.50071e+04 -1.23244e+05 3.03611e+04 -9.28829e+04 Temperature Pressure (bar) Constr. rmsd 2.97360e+02 -1.14781e+01 2.03372e-04 DD step 227464999 load imb.: force 18.4% Step Time Lambda 227465000 4549300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18981e+03 1.21063e+04 2.13378e+01 6.04395e+01 -8.95323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.51498e+04 -1.23497e+05 3.05184e+04 -9.29782e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 -6.51979e+01 1.84556e-04 DD step 227469999 load imb.: force 20.6% Step Time Lambda 227470000 4549400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96704e+03 1.17375e+04 1.17064e+01 4.20120e+01 -8.95206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34655e+04 -1.49469e+04 -1.23175e+05 3.01391e+04 -9.30356e+04 Temperature Pressure (bar) Constr. rmsd 2.95186e+02 -6.32451e+00 1.97834e-04 DD step 227474999 load imb.: force 20.2% Step Time Lambda 227475000 4549500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00924e+03 1.17206e+04 2.17621e+01 7.58865e+01 -8.90066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39233e+04 -1.48716e+04 -1.22974e+05 3.07469e+04 -9.22272e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 5.22501e+01 1.85826e-04 DD step 227479999 load imb.: force 21.5% Step Time Lambda 227480000 4549600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93328e+03 1.18130e+04 2.16296e+01 8.63237e+01 -8.92849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43746e+04 -1.49377e+04 -1.23743e+05 3.05335e+04 -9.32095e+04 Temperature Pressure (bar) Constr. rmsd 2.99048e+02 -4.66423e+01 1.98196e-04 DD step 227484999 load imb.: force 20.9% Step Time Lambda 227485000 4549700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09370e+03 1.17229e+04 1.63741e+01 4.96334e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.23013e+04 -1.49757e+04 -1.21648e+05 3.02130e+04 -9.14353e+04 Temperature Pressure (bar) Constr. rmsd 2.95909e+02 -4.51520e+01 1.95864e-04 DD step 227489999 load imb.: force 21.0% Step Time Lambda 227490000 4549800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24970e+03 1.18588e+04 7.87568e+00 4.00275e+01 -8.89548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41283e+04 -1.50386e+04 -1.22965e+05 3.06219e+04 -9.23434e+04 Temperature Pressure (bar) Constr. rmsd 2.99914e+02 8.87474e+01 2.01520e-04 DD step 227494999 load imb.: force 22.5% Step Time Lambda 227495000 4549900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04471e+03 1.17972e+04 1.05869e+01 5.06866e+01 -8.94575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41663e+04 -1.49805e+04 -1.23701e+05 3.08127e+04 -9.28884e+04 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 -1.23256e+01 1.95153e-04 DD step 227499999 load imb.: force 21.1% Step Time Lambda 227500000 4550000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00758e+03 1.18462e+04 3.36421e+01 6.98401e+01 -8.90906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39293e+04 -1.50477e+04 -1.23110e+05 3.12971e+04 -9.18133e+04 Temperature Pressure (bar) Constr. rmsd 3.06527e+02 1.93445e+01 2.07197e-04 DD step 227504999 load imb.: force 20.6% Step Time Lambda 227505000 4550100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00878e+03 1.18685e+04 1.25705e+01 6.22801e+01 -8.87591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42160e+04 -1.49337e+04 -1.22957e+05 3.03640e+04 -9.25925e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 -3.06489e+01 2.03018e-04 DD step 227509999 load imb.: force 27.9% Step Time Lambda 227510000 4550200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20974e+03 1.19837e+04 1.31114e+01 6.85378e+01 -8.88693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40037e+04 -1.49864e+04 -1.22584e+05 3.06978e+04 -9.18865e+04 Temperature Pressure (bar) Constr. rmsd 3.00658e+02 -3.52636e+01 1.91719e-04 DD step 227514999 load imb.: force 21.1% Step Time Lambda 227515000 4550300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96794e+03 1.19789e+04 2.46211e+01 6.15862e+01 -8.90908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41441e+04 -1.50304e+04 -1.23232e+05 3.04723e+04 -9.27600e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 -5.39601e+01 1.96280e-04 DD step 227519999 load imb.: force 24.6% Step Time Lambda 227520000 4550400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84442e+03 1.19401e+04 1.66381e+01 5.10135e+01 -8.85803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46432e+04 -1.50017e+04 -1.23373e+05 3.04760e+04 -9.28970e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 1.69306e+01 1.90356e-04 DD step 227524999 load imb.: force 20.2% Step Time Lambda 227525000 4550500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03521e+03 1.18360e+04 1.96388e+01 4.35315e+01 -8.89011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41365e+04 -1.49566e+04 -1.23060e+05 3.05217e+04 -9.25380e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 -1.17873e+01 1.97266e-04 DD step 227529999 load imb.: force 23.4% Step Time Lambda 227530000 4550600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01216e+03 1.17691e+04 1.36984e+01 5.53725e+01 -8.87465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40234e+04 -1.50192e+04 -1.22939e+05 3.04005e+04 -9.25383e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 -4.10461e+00 2.00071e-04 DD step 227534999 load imb.: force 20.3% Step Time Lambda 227535000 4550700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08147e+03 1.20065e+04 2.17633e+01 5.04217e+01 -8.91784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44834e+04 -1.51335e+04 -1.23635e+05 3.04189e+04 -9.32162e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 1.33485e+01 1.94058e-04 DD step 227539999 load imb.: force 22.6% Step Time Lambda 227540000 4550800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20151e+03 1.19431e+04 1.65591e+01 5.76216e+01 -8.91708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38862e+04 -1.50072e+04 -1.22845e+05 3.04350e+04 -9.24104e+04 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 1.49157e+01 1.90961e-04 DD step 227544999 load imb.: force 22.7% Step Time Lambda 227545000 4550900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88628e+03 1.18460e+04 2.26176e+01 6.39831e+01 -8.96608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37762e+04 -1.49854e+04 -1.23604e+05 3.10744e+04 -9.25291e+04 Temperature Pressure (bar) Constr. rmsd 3.04346e+02 -5.05352e+01 1.98004e-04 DD step 227549999 load imb.: force 22.0% Step Time Lambda 227550000 4551000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95363e+03 1.19534e+04 2.19036e+01 5.64198e+01 -8.85905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.51365e+04 -1.23383e+05 3.03719e+04 -9.30110e+04 Temperature Pressure (bar) Constr. rmsd 2.97466e+02 -5.21727e+00 2.00706e-04 DD step 227554999 load imb.: force 22.4% Step Time Lambda 227555000 4551100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98324e+03 1.21472e+04 1.34301e+01 5.34697e+01 -8.92615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40532e+04 -1.50705e+04 -1.23188e+05 3.10321e+04 -9.21558e+04 Temperature Pressure (bar) Constr. rmsd 3.03932e+02 6.14905e+01 2.14456e-04 DD step 227559999 load imb.: force 22.1% Step Time Lambda 227560000 4551200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95412e+03 1.19028e+04 1.16410e+01 7.30361e+01 -8.92531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40594e+04 -1.50282e+04 -1.23399e+05 3.05699e+04 -9.28292e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 -1.76121e+01 1.95182e-04 DD step 227564999 load imb.: force 18.7% Step Time Lambda 227565000 4551300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19774e+03 1.18726e+04 1.64217e+01 8.16344e+01 -8.91865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36192e+04 -1.49393e+04 -1.22577e+05 3.08707e+04 -9.17060e+04 Temperature Pressure (bar) Constr. rmsd 3.02351e+02 -4.67783e+01 1.98588e-04 DD step 227569999 load imb.: force 20.9% Step Time Lambda 227570000 4551400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87890e+03 1.17391e+04 1.44184e+01 6.39635e+01 -8.97893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34527e+04 -1.48883e+04 -1.23434e+05 3.02602e+04 -9.31737e+04 Temperature Pressure (bar) Constr. rmsd 2.96372e+02 -9.29084e+00 2.11073e-04 DD step 227574999 load imb.: force 21.2% Step Time Lambda 227575000 4551500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08361e+03 1.15047e+04 1.41207e+01 7.09271e+01 -8.94780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30923e+04 -1.48044e+04 -1.22701e+05 3.04739e+04 -9.22275e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 -5.87801e+01 1.90715e-04 DD step 227579999 load imb.: force 23.0% Step Time Lambda 227580000 4551600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00510e+03 1.18855e+04 1.12797e+01 5.31430e+01 -8.99978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36337e+04 -1.50320e+04 -1.23708e+05 2.99661e+04 -9.37423e+04 Temperature Pressure (bar) Constr. rmsd 2.93491e+02 -8.71756e+01 1.86073e-04 DD step 227584999 load imb.: force 24.8% Step Time Lambda 227585000 4551700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11304e+03 1.19866e+04 4.34895e+00 5.68420e+01 -8.91910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44860e+04 -1.51320e+04 -1.23648e+05 3.09199e+04 -9.27282e+04 Temperature Pressure (bar) Constr. rmsd 3.02833e+02 -2.92090e+01 1.95065e-04 DD step 227589999 load imb.: force 22.6% Step Time Lambda 227590000 4551800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11066e+03 1.18492e+04 2.13521e+01 5.61127e+01 -8.93115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41547e+04 -1.50770e+04 -1.23506e+05 3.05782e+04 -9.29276e+04 Temperature Pressure (bar) Constr. rmsd 2.99486e+02 2.60354e+01 1.99901e-04 DD step 227594999 load imb.: force 23.5% Step Time Lambda 227595000 4551900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06595e+03 1.19136e+04 8.43781e+00 6.40507e+01 -8.92919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40027e+04 -1.50936e+04 -1.23336e+05 3.05781e+04 -9.27581e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 4.91594e+01 1.91386e-04 DD step 227599999 load imb.: force 23.4% Step Time Lambda 227600000 4552000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15472e+03 1.16241e+04 2.56933e+01 6.33373e+01 -8.92686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36131e+04 -1.49850e+04 -1.22999e+05 3.03374e+04 -9.26614e+04 Temperature Pressure (bar) Constr. rmsd 2.97128e+02 -2.43587e+01 1.88051e-04 DD step 227604999 load imb.: force 23.6% Step Time Lambda 227605000 4552100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03002e+03 1.17867e+04 1.46963e+01 8.24530e+01 -8.91684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35514e+04 -1.49882e+04 -1.22794e+05 3.06560e+04 -9.21382e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 -3.39927e+01 1.87216e-04 DD step 227609999 load imb.: force 21.0% Step Time Lambda 227610000 4552200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03773e+03 1.19089e+04 1.21470e+01 7.48654e+01 -8.92462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43701e+04 -1.50175e+04 -1.23600e+05 3.05012e+04 -9.30989e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 -4.14922e+01 1.99771e-04 DD step 227614999 load imb.: force 23.6% Step Time Lambda 227615000 4552300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07792e+03 1.18794e+04 2.41953e+01 4.38281e+01 -8.90835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40809e+04 -1.50056e+04 -1.23145e+05 3.08785e+04 -9.22661e+04 Temperature Pressure (bar) Constr. rmsd 3.02427e+02 1.46682e+00 2.01050e-04 DD step 227619999 load imb.: force 20.0% Step Time Lambda 227620000 4552400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97387e+03 1.16160e+04 1.56302e+01 4.12948e+01 -8.98165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31994e+04 -1.48289e+04 -1.23198e+05 3.04268e+04 -9.27712e+04 Temperature Pressure (bar) Constr. rmsd 2.98004e+02 6.23951e+01 1.89954e-04 DD step 227624999 load imb.: force 22.2% Step Time Lambda 227625000 4552500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21462e+03 1.19622e+04 1.38110e+01 6.58004e+01 -8.95191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41210e+04 -1.51370e+04 -1.23521e+05 3.01926e+04 -9.33281e+04 Temperature Pressure (bar) Constr. rmsd 2.95710e+02 -7.20662e+01 1.87820e-04 DD step 227629999 load imb.: force 18.8% Step Time Lambda 227630000 4552600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99901e+03 1.18401e+04 1.88293e+01 4.59480e+01 -8.95564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39673e+04 -1.48767e+04 -1.23497e+05 3.00986e+04 -9.33979e+04 Temperature Pressure (bar) Constr. rmsd 2.94789e+02 9.14293e+01 1.92840e-04 DD step 227634999 load imb.: force 22.5% Step Time Lambda 227635000 4552700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19840e+03 1.16883e+04 3.06622e+01 6.55234e+01 -8.95457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34697e+04 -1.49549e+04 -1.22987e+05 3.06323e+04 -9.23550e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 -8.43214e+00 1.94596e-04 DD step 227639999 load imb.: force 19.5% Step Time Lambda 227640000 4552800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04655e+03 1.19218e+04 2.53370e+01 6.73603e+01 -8.98545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38943e+04 -1.49372e+04 -1.23625e+05 3.04557e+04 -9.31693e+04 Temperature Pressure (bar) Constr. rmsd 2.98287e+02 -1.73920e+01 1.91995e-04 DD step 227644999 load imb.: force 26.6% Step Time Lambda 227645000 4552900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96303e+03 1.19712e+04 1.40954e+01 6.73540e+01 -8.88366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43838e+04 -1.51241e+04 -1.23329e+05 3.02824e+04 -9.30464e+04 Temperature Pressure (bar) Constr. rmsd 2.96589e+02 7.15978e+01 2.01207e-04 DD step 227649999 load imb.: force 21.4% Step Time Lambda 227650000 4553000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14264e+03 1.18092e+04 1.20098e+01 5.67718e+01 -8.95875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37081e+04 -1.49664e+04 -1.23241e+05 3.05916e+04 -9.26498e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 -4.40432e+01 1.96707e-04 DD step 227654999 load imb.: force 20.2% Step Time Lambda 227655000 4553100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96361e+03 1.18465e+04 2.48474e+01 7.21470e+01 -8.93460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37988e+04 -1.48216e+04 -1.23059e+05 3.05729e+04 -9.24865e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 4.13174e+01 1.97221e-04 DD step 227659999 load imb.: force 20.2% Step Time Lambda 227660000 4553200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08762e+03 1.17686e+04 2.71484e+01 4.39759e+01 -8.93204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33942e+04 -1.48898e+04 -1.22677e+05 3.09566e+04 -9.17205e+04 Temperature Pressure (bar) Constr. rmsd 3.03193e+02 -7.90834e+01 2.01451e-04 DD step 227664999 load imb.: force 25.8% Step Time Lambda 227665000 4553300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98384e+03 1.19860e+04 2.62705e+01 6.15253e+01 -8.93016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40503e+04 -1.50434e+04 -1.23338e+05 3.08696e+04 -9.24682e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 -3.48597e+01 1.84723e-04 DD step 227669999 load imb.: force 20.0% Step Time Lambda 227670000 4553400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19317e+03 1.20200e+04 3.12605e+01 5.91576e+01 -8.96522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41738e+04 -1.50842e+04 -1.23607e+05 2.99527e+04 -9.36538e+04 Temperature Pressure (bar) Constr. rmsd 2.93360e+02 7.93449e+01 1.93256e-04 DD step 227674999 load imb.: force 23.1% Step Time Lambda 227675000 4553500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02171e+03 1.18905e+04 3.24121e+01 5.76889e+01 -8.90884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41212e+04 -1.50355e+04 -1.23243e+05 3.08899e+04 -9.23529e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 4.94822e+01 1.98328e-04 DD step 227679999 load imb.: force 24.7% Step Time Lambda 227680000 4553600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93485e+03 1.16458e+04 7.41361e+00 6.40182e+01 -8.92852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33576e+04 -1.48730e+04 -1.22864e+05 3.05286e+04 -9.23353e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 -4.63458e+00 1.91748e-04 DD step 227684999 load imb.: force 20.1% Step Time Lambda 227685000 4553700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99613e+03 1.19121e+04 1.36892e+01 5.00164e+01 -8.89998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37373e+04 -1.49358e+04 -1.22701e+05 3.08529e+04 -9.18480e+04 Temperature Pressure (bar) Constr. rmsd 3.02176e+02 -1.24955e+01 2.08917e-04 DD step 227689999 load imb.: force 21.7% Step Time Lambda 227690000 4553800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06778e+03 1.24808e+04 1.00645e+01 7.40314e+01 -8.92512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45606e+04 -1.51860e+04 -1.23365e+05 3.03563e+04 -9.30088e+04 Temperature Pressure (bar) Constr. rmsd 2.97313e+02 -1.27603e+02 1.92558e-04 DD step 227694999 load imb.: force 20.6% Step Time Lambda 227695000 4553900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96528e+03 1.18379e+04 1.23646e+01 4.91132e+01 -8.91721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35733e+04 -1.49953e+04 -1.22876e+05 3.00476e+04 -9.28284e+04 Temperature Pressure (bar) Constr. rmsd 2.94290e+02 -4.14053e+01 1.89544e-04 DD step 227699999 load imb.: force 26.0% Step Time Lambda 227700000 4554000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11928e+03 1.17580e+04 7.52828e+00 5.16241e+01 -8.97762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32026e+04 -1.50441e+04 -1.23086e+05 3.03832e+04 -9.27033e+04 Temperature Pressure (bar) Constr. rmsd 2.97577e+02 -4.03876e+01 1.74928e-04 DD step 227704999 load imb.: force 22.7% Step Time Lambda 227705000 4554100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11889e+03 1.17639e+04 2.86294e+01 4.55965e+01 -8.90066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38406e+04 -1.49868e+04 -1.22877e+05 3.00230e+04 -9.28541e+04 Temperature Pressure (bar) Constr. rmsd 2.94048e+02 6.60289e+01 1.85187e-04 DD step 227709999 load imb.: force 19.3% Step Time Lambda 227710000 4554200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00442e+03 1.17489e+04 9.26850e+00 5.10558e+01 -8.93795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34896e+04 -1.50229e+04 -1.23078e+05 3.06167e+04 -9.24618e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 1.82309e+00 1.88384e-04 DD step 227714999 load imb.: force 22.0% Step Time Lambda 227715000 4554300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95803e+03 1.19760e+04 1.13241e+01 5.07187e+01 -8.94837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43135e+04 -1.50203e+04 -1.23821e+05 3.05890e+04 -9.32325e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -1.11126e+02 1.93721e-04 DD step 227719999 load imb.: force 21.4% Step Time Lambda 227720000 4554400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05303e+03 1.17379e+04 1.42384e+01 5.76332e+01 -8.94392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40945e+04 -1.50838e+04 -1.23755e+05 3.07900e+04 -9.29646e+04 Temperature Pressure (bar) Constr. rmsd 3.01561e+02 -2.66417e+01 1.97072e-04 DD step 227724999 load imb.: force 20.3% Step Time Lambda 227725000 4554500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12075e+03 1.18228e+04 1.66403e+01 4.85153e+01 -8.95474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38505e+04 -1.49925e+04 -1.23382e+05 3.08736e+04 -9.25080e+04 Temperature Pressure (bar) Constr. rmsd 3.02380e+02 -5.79986e+01 1.93329e-04 DD step 227729999 load imb.: force 21.4% Step Time Lambda 227730000 4554600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99782e+03 1.18036e+04 1.80306e+01 4.77761e+01 -8.95025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33314e+04 -1.48780e+04 -1.22845e+05 3.03871e+04 -9.24576e+04 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 2.09872e+01 1.98557e-04 DD step 227734999 load imb.: force 22.8% Step Time Lambda 227735000 4554700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99409e+03 1.18380e+04 1.68450e+01 4.50767e+01 -8.95014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38598e+04 -1.50207e+04 -1.23488e+05 3.09021e+04 -9.25857e+04 Temperature Pressure (bar) Constr. rmsd 3.02659e+02 -1.58222e+01 2.00101e-04 DD step 227739999 load imb.: force 19.3% Step Time Lambda 227740000 4554800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21671e+03 1.20517e+04 1.44617e+01 7.10285e+01 -8.96655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41121e+04 -1.51219e+04 -1.23546e+05 3.06884e+04 -9.28572e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -5.83386e+01 1.90630e-04 DD step 227744999 load imb.: force 19.9% Step Time Lambda 227745000 4554900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11868e+03 1.18859e+04 2.90744e+01 7.07242e+01 -8.96654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37336e+04 -1.50461e+04 -1.23341e+05 3.05376e+04 -9.28031e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 2.54230e+01 1.97005e-04 DD step 227749999 load imb.: force 21.3% Step Time Lambda 227750000 4555000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17982e+03 1.19175e+04 2.48511e+01 6.44435e+01 -8.95611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38322e+04 -1.51467e+04 -1.23353e+05 3.05511e+04 -9.28024e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 2.05762e+01 2.02264e-04 DD step 227754999 load imb.: force 21.7% Step Time Lambda 227755000 4555100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94897e+03 1.20731e+04 1.46944e+01 7.13164e+01 -8.99354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37272e+04 -1.49761e+04 -1.23531e+05 3.10664e+04 -9.24642e+04 Temperature Pressure (bar) Constr. rmsd 3.04268e+02 7.75430e+00 2.10252e-04 DD step 227759999 load imb.: force 18.7% Step Time Lambda 227760000 4555200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10629e+03 1.18482e+04 1.34579e+01 6.23996e+01 -8.88604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42339e+04 -1.50055e+04 -1.23069e+05 3.04273e+04 -9.26420e+04 Temperature Pressure (bar) Constr. rmsd 2.98009e+02 7.66755e+01 2.03478e-04 DD step 227764999 load imb.: force 20.0% Step Time Lambda 227765000 4555300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04227e+03 1.17796e+04 8.82794e+00 7.25590e+01 -8.99189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35596e+04 -1.49976e+04 -1.23573e+05 3.08681e+04 -9.27048e+04 Temperature Pressure (bar) Constr. rmsd 3.02325e+02 -3.79225e+00 1.93559e-04 DD step 227769999 load imb.: force 21.1% Step Time Lambda 227770000 4555400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07175e+03 1.19420e+04 1.08940e+01 7.70624e+01 -8.94088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46013e+04 -1.51915e+04 -1.24100e+05 3.08612e+04 -9.32387e+04 Temperature Pressure (bar) Constr. rmsd 3.02258e+02 1.06404e+02 2.08937e-04 DD step 227774999 load imb.: force 23.2% Step Time Lambda 227775000 4555500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86041e+03 1.18880e+04 2.06222e+01 5.87794e+01 -8.90647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40480e+04 -1.49174e+04 -1.23202e+05 3.05603e+04 -9.26420e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 1.48616e+00 1.90664e-04 DD step 227779999 load imb.: force 20.1% Step Time Lambda 227780000 4555600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00727e+03 1.20719e+04 1.61403e+01 4.97473e+01 -8.88878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43782e+04 -1.51916e+04 -1.23313e+05 3.07783e+04 -9.25343e+04 Temperature Pressure (bar) Constr. rmsd 3.01446e+02 -6.35243e+00 2.02232e-04 DD step 227784999 load imb.: force 22.5% Step Time Lambda 227785000 4555700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96448e+03 1.18841e+04 1.78041e+01 8.38384e+01 -8.95278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39284e+04 -1.50584e+04 -1.23564e+05 3.10079e+04 -9.25565e+04 Temperature Pressure (bar) Constr. rmsd 3.03695e+02 2.49637e+01 2.07174e-04 Writing checkpoint, step 227785465 at Wed Apr 8 22:37:38 2015 DD step 227789999 load imb.: force 21.6% Step Time Lambda 227790000 4555800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80087e+03 1.20228e+04 2.12509e+01 6.79883e+01 -8.93290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41812e+04 -1.50060e+04 -1.23603e+05 3.05937e+04 -9.30096e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 -3.87650e+01 2.13436e-04 DD step 227794999 load imb.: force 20.1% Step Time Lambda 227795000 4555900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02748e+03 1.20484e+04 1.68222e+01 7.47229e+01 -8.93802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40567e+04 -1.51333e+04 -1.23403e+05 3.06971e+04 -9.27057e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 2.83984e+01 2.06331e-04 DD step 227799999 load imb.: force 21.8% Step Time Lambda 227800000 4556000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06873e+03 1.18996e+04 3.00224e+01 7.75642e+01 -8.93350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42617e+04 -1.51955e+04 -1.23716e+05 3.08398e+04 -9.28765e+04 Temperature Pressure (bar) Constr. rmsd 3.02048e+02 -1.47873e+01 1.83641e-04 DD step 227804999 load imb.: force 20.4% Step Time Lambda 227805000 4556100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01589e+03 1.19897e+04 1.85505e+01 5.38034e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39158e+04 -1.51564e+04 -1.23544e+05 3.07690e+04 -9.27754e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 3.52549e+01 2.00029e-04 DD step 227809999 load imb.: force 24.4% Step Time Lambda 227810000 4556200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94912e+03 1.17041e+04 2.36855e+01 7.67092e+01 -8.95155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36804e+04 -1.50206e+04 -1.23463e+05 3.06242e+04 -9.28387e+04 Temperature Pressure (bar) Constr. rmsd 2.99937e+02 4.62885e+00 2.01537e-04 DD step 227814999 load imb.: force 21.0% Step Time Lambda 227815000 4556300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32925e+03 1.18878e+04 1.09275e+01 4.84317e+01 -8.99063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41033e+04 -1.52636e+04 -1.23997e+05 3.12049e+04 -9.27918e+04 Temperature Pressure (bar) Constr. rmsd 3.05624e+02 -4.40576e+01 1.92662e-04 DD step 227819999 load imb.: force 21.6% Step Time Lambda 227820000 4556400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95265e+03 1.21822e+04 2.66640e+00 6.28068e+01 -8.98178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40307e+04 -1.52168e+04 -1.23865e+05 3.09065e+04 -9.29584e+04 Temperature Pressure (bar) Constr. rmsd 3.02702e+02 -1.04717e+01 2.03959e-04 DD step 227824999 load imb.: force 22.7% Step Time Lambda 227825000 4556500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04508e+03 1.20695e+04 1.01516e+01 5.02547e+01 -8.93372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39120e+04 -1.51110e+04 -1.23185e+05 3.08981e+04 -9.22871e+04 Temperature Pressure (bar) Constr. rmsd 3.02619e+02 3.29288e+01 1.97752e-04 DD step 227829999 load imb.: force 20.2% Step Time Lambda 227830000 4556600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09129e+03 1.18905e+04 1.57938e+01 5.24353e+01 -8.97450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34871e+04 -1.50698e+04 -1.23252e+05 3.06718e+04 -9.25802e+04 Temperature Pressure (bar) Constr. rmsd 3.00403e+02 -9.05309e+01 1.99308e-04 DD step 227834999 load imb.: force 19.7% Step Time Lambda 227835000 4556700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06490e+03 1.16941e+04 1.88090e+01 5.68966e+01 -8.94410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41352e+04 -1.49839e+04 -1.23725e+05 3.05239e+04 -9.32015e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 1.60263e+02 1.98313e-04 DD step 227839999 load imb.: force 20.5% Step Time Lambda 227840000 4556800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03432e+03 1.19815e+04 9.70280e+00 1.00521e+02 -8.94235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39821e+04 -1.49783e+04 -1.23258e+05 3.09642e+04 -9.22937e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 -1.01642e+02 1.97062e-04 DD step 227844999 load imb.: force 22.6% Step Time Lambda 227845000 4556900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99922e+03 1.17829e+04 1.56260e+01 7.00316e+01 -8.97313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41129e+04 -1.49908e+04 -1.23967e+05 3.12935e+04 -9.26738e+04 Temperature Pressure (bar) Constr. rmsd 3.06491e+02 3.96936e+01 1.97529e-04 DD step 227849999 load imb.: force 24.0% Step Time Lambda 227850000 4557000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13522e+03 1.19988e+04 2.44296e+01 5.92272e+01 -8.95918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41388e+04 -1.50245e+04 -1.23537e+05 3.10382e+04 -9.24993e+04 Temperature Pressure (bar) Constr. rmsd 3.03991e+02 1.14860e+02 2.00901e-04 DD step 227854999 load imb.: force 19.7% Step Time Lambda 227855000 4557100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00870e+03 1.19547e+04 2.22041e+01 3.55196e+01 -8.92190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42379e+04 -1.50392e+04 -1.23475e+05 3.04281e+04 -9.30468e+04 Temperature Pressure (bar) Constr. rmsd 2.98016e+02 -2.07975e+01 1.86816e-04 DD step 227859999 load imb.: force 20.9% Step Time Lambda 227860000 4557200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28886e+03 1.19366e+04 1.50516e+01 5.75342e+01 -8.92644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42940e+04 -1.51119e+04 -1.23372e+05 3.05853e+04 -9.27868e+04 Temperature Pressure (bar) Constr. rmsd 2.99556e+02 5.12858e+01 2.08079e-04 DD step 227864999 load imb.: force 21.0% Step Time Lambda 227865000 4557300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08562e+03 1.19367e+04 1.20616e+01 4.99817e+01 -8.93493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43409e+04 -1.51109e+04 -1.23717e+05 3.03958e+04 -9.33210e+04 Temperature Pressure (bar) Constr. rmsd 2.97699e+02 6.38104e+01 1.86171e-04 DD step 227869999 load imb.: force 22.7% Step Time Lambda 227870000 4557400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05124e+03 1.18812e+04 1.88966e+01 4.34686e+01 -8.97110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41100e+04 -1.51002e+04 -1.23926e+05 3.04442e+04 -9.34821e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 5.92144e+01 1.89130e-04 DD step 227874999 load imb.: force 24.1% Step Time Lambda 227875000 4557500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97747e+03 1.17744e+04 7.10094e+00 5.66159e+01 -8.88580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41614e+04 -1.48673e+04 -1.23071e+05 3.07166e+04 -9.23546e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 3.61771e+01 1.98799e-04 DD step 227879999 load imb.: force 24.5% Step Time Lambda 227880000 4557600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21265e+03 1.19647e+04 1.32260e+01 4.48005e+01 -8.92894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41924e+04 -1.51689e+04 -1.23415e+05 3.06078e+04 -9.28074e+04 Temperature Pressure (bar) Constr. rmsd 2.99776e+02 3.84615e+01 1.92734e-04 DD step 227884999 load imb.: force 19.6% Step Time Lambda 227885000 4557700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91878e+03 1.18479e+04 2.48887e+01 6.30905e+01 -8.89105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41761e+04 -1.50975e+04 -1.23329e+05 3.05939e+04 -9.27355e+04 Temperature Pressure (bar) Constr. rmsd 2.99640e+02 -6.14463e+01 1.96846e-04 DD step 227889999 load imb.: force 24.6% Step Time Lambda 227890000 4557800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21634e+03 1.17602e+04 3.20954e+01 5.27170e+01 -8.90091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40920e+04 -1.51380e+04 -1.23178e+05 3.00578e+04 -9.31200e+04 Temperature Pressure (bar) Constr. rmsd 2.94389e+02 5.03097e+01 1.85493e-04 DD step 227894999 load imb.: force 20.8% Step Time Lambda 227895000 4557900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22135e+03 1.20801e+04 3.07057e+01 6.20190e+01 -8.92578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47576e+04 -1.53154e+04 -1.23936e+05 3.05079e+04 -9.34286e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 1.52568e+01 1.99872e-04 DD step 227899999 load imb.: force 18.3% Step Time Lambda 227900000 4558000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20599e+03 1.18536e+04 2.32498e+01 7.24488e+01 -8.93173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38945e+04 -1.50490e+04 -1.23106e+05 3.05443e+04 -9.25613e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 -3.12439e+01 2.03014e-04 DD step 227904999 load imb.: force 20.9% Step Time Lambda 227905000 4558100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09324e+03 1.18194e+04 2.38000e+01 4.84599e+01 -8.94809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37368e+04 -1.48922e+04 -1.23125e+05 3.05576e+04 -9.25674e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 -2.36088e+01 1.85211e-04 DD step 227909999 load imb.: force 19.5% Step Time Lambda 227910000 4558200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02061e+03 1.16722e+04 9.34956e+00 5.54137e+01 -8.88949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34337e+04 -1.49418e+04 -1.22513e+05 3.09991e+04 -9.15137e+04 Temperature Pressure (bar) Constr. rmsd 3.03609e+02 4.58739e+01 1.93656e-04 DD step 227914999 load imb.: force 21.5% Step Time Lambda 227915000 4558300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06142e+03 1.20495e+04 1.70782e+01 7.80163e+01 -8.91116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46078e+04 -1.49801e+04 -1.23494e+05 3.09730e+04 -9.25205e+04 Temperature Pressure (bar) Constr. rmsd 3.03353e+02 2.12223e+00 1.94861e-04 DD step 227919999 load imb.: force 20.5% Step Time Lambda 227920000 4558400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20794e+03 1.19182e+04 2.06822e+01 7.50366e+01 -8.95042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38126e+04 -1.49826e+04 -1.23078e+05 3.04380e+04 -9.26395e+04 Temperature Pressure (bar) Constr. rmsd 2.98113e+02 3.87757e+01 1.82400e-04 DD step 227924999 load imb.: force 19.1% Step Time Lambda 227925000 4558500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00018e+03 1.18797e+04 2.22282e+01 4.83465e+01 -8.93868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34537e+04 -1.49708e+04 -1.22861e+05 3.04317e+04 -9.24292e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 3.32497e+01 2.09778e-04 DD step 227929999 load imb.: force 23.1% Step Time Lambda 227930000 4558600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17868e+03 1.18158e+04 2.96918e+01 5.31257e+01 -8.96612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37964e+04 -1.50357e+04 -1.23416e+05 3.07961e+04 -9.26198e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 1.35745e+01 2.00988e-04 DD step 227934999 load imb.: force 20.4% Step Time Lambda 227935000 4558700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08043e+03 1.17654e+04 3.28307e+01 5.17979e+01 -8.92066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33409e+04 -1.50048e+04 -1.22622e+05 3.07943e+04 -9.18274e+04 Temperature Pressure (bar) Constr. rmsd 3.01603e+02 -3.22049e+01 1.99389e-04 DD step 227939999 load imb.: force 23.5% Step Time Lambda 227940000 4558800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14885e+03 1.18312e+04 2.30408e+01 5.44727e+01 -8.94823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38193e+04 -1.50473e+04 -1.23291e+05 3.06829e+04 -9.26084e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -7.44359e+01 2.09647e-04 DD step 227944999 load imb.: force 22.5% Step Time Lambda 227945000 4558900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00394e+03 1.19965e+04 1.08143e+01 4.58840e+01 -8.93243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40503e+04 -1.49852e+04 -1.23303e+05 3.05057e+04 -9.27970e+04 Temperature Pressure (bar) Constr. rmsd 2.98776e+02 -1.23614e+02 1.89955e-04 DD step 227949999 load imb.: force 22.3% Step Time Lambda 227950000 4559000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17358e+03 1.18595e+04 2.48640e+01 6.34988e+01 -8.99039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37454e+04 -1.51309e+04 -1.23659e+05 3.08570e+04 -9.28018e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 1.18061e+01 1.91461e-04 DD step 227954999 load imb.: force 22.2% Step Time Lambda 227955000 4559100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14862e+03 1.17872e+04 2.01157e+01 6.10814e+01 -8.99860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38336e+04 -1.51720e+04 -1.23975e+05 3.04469e+04 -9.35277e+04 Temperature Pressure (bar) Constr. rmsd 2.98200e+02 -4.82324e+01 1.92010e-04 DD step 227959999 load imb.: force 19.3% Step Time Lambda 227960000 4559200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98484e+03 1.17809e+04 1.31572e+01 5.61811e+01 -8.98451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41957e+04 -1.49782e+04 -1.24184e+05 3.15125e+04 -9.26714e+04 Temperature Pressure (bar) Constr. rmsd 3.08637e+02 1.10755e+02 1.96275e-04 DD step 227964999 load imb.: force 21.3% Step Time Lambda 227965000 4559300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07889e+03 1.19796e+04 1.88624e+01 5.99576e+01 -8.99510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41121e+04 -1.51022e+04 -1.24028e+05 3.05439e+04 -9.34841e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 -2.45531e+01 1.99803e-04 DD step 227969999 load imb.: force 22.8% Step Time Lambda 227970000 4559400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94332e+03 1.18219e+04 2.54196e+01 5.56530e+01 -8.95124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36228e+04 -1.49256e+04 -1.23214e+05 3.00434e+04 -9.31710e+04 Temperature Pressure (bar) Constr. rmsd 2.94248e+02 1.23034e+01 1.92277e-04 DD step 227974999 load imb.: force 22.3% Step Time Lambda 227975000 4559500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92221e+03 1.17514e+04 2.14610e+01 6.51578e+01 -8.96644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39082e+04 -1.49698e+04 -1.23782e+05 3.02545e+04 -9.35278e+04 Temperature Pressure (bar) Constr. rmsd 2.96316e+02 -5.09486e+01 1.93214e-04 DD step 227979999 load imb.: force 21.9% Step Time Lambda 227980000 4559600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28544e+03 1.18520e+04 1.33016e+01 6.24194e+01 -8.97243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45678e+04 -1.51786e+04 -1.24257e+05 3.06829e+04 -9.35746e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 8.64212e+01 1.93096e-04 DD step 227984999 load imb.: force 23.9% Step Time Lambda 227985000 4559700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22027e+03 1.18320e+04 1.54650e+01 6.45140e+01 -8.92629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38390e+04 -1.51052e+04 -1.23075e+05 3.04727e+04 -9.26022e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 -3.23582e+01 1.90236e-04 DD step 227989999 load imb.: force 21.4% Step Time Lambda 227990000 4559800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06857e+03 1.18518e+04 2.01343e+01 3.54196e+01 -8.93097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43826e+04 -1.49825e+04 -1.23699e+05 3.05559e+04 -9.31430e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 2.02435e+01 2.02219e-04 DD step 227994999 load imb.: force 24.1% Step Time Lambda 227995000 4559900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12208e+03 1.18492e+04 1.45007e+01 5.93477e+01 -8.91185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39904e+04 -1.50043e+04 -1.23068e+05 3.04114e+04 -9.26567e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 6.42028e+01 1.92982e-04 DD step 227999999 load imb.: force 24.1% Step Time Lambda 228000000 4560000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17316e+03 1.17022e+04 1.99447e+01 5.90421e+01 -8.92255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36864e+04 -1.49737e+04 -1.22931e+05 3.08030e+04 -9.21282e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 1.62088e+01 1.80889e-04 DD step 228004999 load imb.: force 19.6% Step Time Lambda 228005000 4560100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98485e+03 1.20380e+04 1.44946e+01 8.51886e+01 -8.92820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39834e+04 -1.50990e+04 -1.23242e+05 3.09903e+04 -9.22516e+04 Temperature Pressure (bar) Constr. rmsd 3.03522e+02 -6.38405e+01 2.06864e-04 DD step 228009999 load imb.: force 20.6% Step Time Lambda 228010000 4560200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21808e+03 1.17187e+04 1.45452e+01 5.93034e+01 -8.98139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40849e+04 -1.50758e+04 -1.23964e+05 3.04095e+04 -9.35546e+04 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 -3.75923e+01 1.92857e-04 DD step 228014999 load imb.: force 21.5% Step Time Lambda 228015000 4560300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07260e+03 1.16680e+04 3.21670e+01 5.95015e+01 -8.88387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39082e+04 -1.50715e+04 -1.22986e+05 3.04570e+04 -9.25291e+04 Temperature Pressure (bar) Constr. rmsd 2.98299e+02 1.01598e+01 2.08765e-04 DD step 228019999 load imb.: force 21.1% Step Time Lambda 228020000 4560400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20067e+03 1.19334e+04 1.98295e+01 5.40694e+01 -8.93500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41218e+04 -1.50984e+04 -1.23362e+05 3.06447e+04 -9.27176e+04 Temperature Pressure (bar) Constr. rmsd 3.00137e+02 4.78124e+01 1.99194e-04 DD step 228024999 load imb.: force 24.1% Step Time Lambda 228025000 4560500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12393e+03 1.20081e+04 3.11165e+01 6.06008e+01 -8.91656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43320e+04 -1.51400e+04 -1.23414e+05 3.02951e+04 -9.31188e+04 Temperature Pressure (bar) Constr. rmsd 2.96713e+02 5.24196e+01 1.89573e-04 DD step 228029999 load imb.: force 20.1% Step Time Lambda 228030000 4560600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03310e+03 1.18080e+04 7.35845e+00 4.92476e+01 -8.94331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33448e+04 -1.49382e+04 -1.22818e+05 3.07298e+04 -9.20886e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 5.04487e+01 1.87545e-04 DD step 228034999 load imb.: force 22.1% Step Time Lambda 228035000 4560700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06531e+03 1.20540e+04 1.02112e+01 5.37271e+01 -8.88330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44109e+04 -1.51314e+04 -1.23192e+05 3.04940e+04 -9.26980e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 2.59683e+01 1.94109e-04 DD step 228039999 load imb.: force 22.8% Step Time Lambda 228040000 4560800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90484e+03 1.18258e+04 3.50494e+01 5.76319e+01 -8.93903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35424e+04 -1.49282e+04 -1.23038e+05 3.06526e+04 -9.23851e+04 Temperature Pressure (bar) Constr. rmsd 3.00215e+02 3.31078e+01 2.01355e-04 DD step 228044999 load imb.: force 21.0% Step Time Lambda 228045000 4560900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98843e+03 1.17323e+04 7.80089e+00 5.85251e+01 -8.90585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34284e+04 -1.49333e+04 -1.22633e+05 3.02119e+04 -9.24212e+04 Temperature Pressure (bar) Constr. rmsd 2.95898e+02 -2.20042e+01 1.91773e-04 DD step 228049999 load imb.: force 20.7% Step Time Lambda 228050000 4561000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27414e+03 1.17906e+04 9.08509e+00 6.32233e+01 -8.95887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39275e+04 -1.49952e+04 -1.23374e+05 3.09403e+04 -9.24341e+04 Temperature Pressure (bar) Constr. rmsd 3.03032e+02 2.17134e+01 2.10733e-04 DD step 228054999 load imb.: force 22.0% Step Time Lambda 228055000 4561100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26443e+03 1.18576e+04 1.44024e+01 6.68844e+01 -8.95879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39540e+04 -1.50701e+04 -1.23409e+05 3.06657e+04 -9.27430e+04 Temperature Pressure (bar) Constr. rmsd 3.00343e+02 -5.73653e+01 2.01387e-04 DD step 228059999 load imb.: force 19.7% Step Time Lambda 228060000 4561200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05811e+03 1.19792e+04 7.23263e+00 6.93194e+01 -8.90524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47642e+04 -1.50437e+04 -1.23746e+05 3.12069e+04 -9.25395e+04 Temperature Pressure (bar) Constr. rmsd 3.05644e+02 5.20623e+01 2.04562e-04 DD step 228064999 load imb.: force 20.7% Step Time Lambda 228065000 4561300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17483e+03 1.17779e+04 1.67951e+01 5.25489e+01 -8.98002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38681e+04 -1.50788e+04 -1.23725e+05 3.06268e+04 -9.30982e+04 Temperature Pressure (bar) Constr. rmsd 2.99962e+02 -3.42674e+01 1.96770e-04 DD step 228069999 load imb.: force 24.0% Step Time Lambda 228070000 4561400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98056e+03 1.17747e+04 2.24640e+01 8.62429e+01 -8.90784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37582e+04 -1.49416e+04 -1.22914e+05 3.06598e+04 -9.22544e+04 Temperature Pressure (bar) Constr. rmsd 3.00286e+02 5.94209e+01 1.88885e-04 DD step 228074999 load imb.: force 24.6% Step Time Lambda 228075000 4561500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10305e+03 1.21460e+04 8.58720e+00 7.96860e+01 -8.89106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43236e+04 -1.51724e+04 -1.23069e+05 3.04123e+04 -9.26570e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 2.65951e+01 1.83712e-04 DD step 228079999 load imb.: force 23.6% Step Time Lambda 228080000 4561600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09716e+03 1.18051e+04 1.90362e+01 4.41727e+01 -8.88980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40860e+04 -1.50846e+04 -1.23103e+05 3.04188e+04 -9.26843e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 -4.46028e+01 1.86657e-04 DD step 228084999 load imb.: force 23.6% Step Time Lambda 228085000 4561700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95039e+03 1.21184e+04 1.97064e+01 5.71172e+01 -8.87644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42666e+04 -1.50796e+04 -1.22965e+05 3.08020e+04 -9.21630e+04 Temperature Pressure (bar) Constr. rmsd 3.01678e+02 -5.30183e+01 1.99668e-04 DD step 228089999 load imb.: force 20.8% Step Time Lambda 228090000 4561800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79518e+03 1.20029e+04 3.93053e+01 7.78050e+01 -8.92263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44154e+04 -1.49679e+04 -1.23694e+05 3.08796e+04 -9.28148e+04 Temperature Pressure (bar) Constr. rmsd 3.02438e+02 7.34796e+01 2.07474e-04 DD step 228094999 load imb.: force 23.1% Step Time Lambda 228095000 4561900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97272e+03 1.19709e+04 1.94126e+01 4.35389e+01 -8.97084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41168e+04 -1.49746e+04 -1.23793e+05 3.08663e+04 -9.29270e+04 Temperature Pressure (bar) Constr. rmsd 3.02308e+02 -1.81384e+01 2.03678e-04 DD step 228099999 load imb.: force 20.7% Step Time Lambda 228100000 4562000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96633e+03 1.18293e+04 2.51332e+01 6.34537e+01 -8.89325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37973e+04 -1.49134e+04 -1.22759e+05 3.04511e+04 -9.23079e+04 Temperature Pressure (bar) Constr. rmsd 2.98241e+02 3.93520e+01 1.88598e-04 DD step 228104999 load imb.: force 20.3% Step Time Lambda 228105000 4562100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98746e+03 1.19458e+04 8.47547e+00 6.76134e+01 -8.89669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39404e+04 -1.51200e+04 -1.23018e+05 3.06440e+04 -9.23740e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -2.66890e+01 1.92216e-04 DD step 228109999 load imb.: force 19.6% Step Time Lambda 228110000 4562200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03961e+03 1.19208e+04 1.92197e+01 6.84435e+01 -8.94298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39569e+04 -1.49354e+04 -1.23274e+05 3.09016e+04 -9.23724e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 5.27748e+00 1.96760e-04 DD step 228114999 load imb.: force 22.5% Step Time Lambda 228115000 4562300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34191e+03 1.18017e+04 1.19989e+01 5.89067e+01 -8.90768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36651e+04 -1.51606e+04 -1.22688e+05 3.08453e+04 -9.18427e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 -2.48547e+01 1.98103e-04 DD step 228119999 load imb.: force 23.9% Step Time Lambda 228120000 4562400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12426e+03 1.19960e+04 1.06464e+01 7.08117e+01 -8.91087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37070e+04 -1.51488e+04 -1.22763e+05 3.10169e+04 -9.17460e+04 Temperature Pressure (bar) Constr. rmsd 3.03782e+02 -4.68743e+01 2.06080e-04 DD step 228124999 load imb.: force 21.5% Step Time Lambda 228125000 4562500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24862e+03 1.18586e+04 5.10272e+01 7.09938e+01 -8.93438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39496e+04 -1.51384e+04 -1.23203e+05 3.04670e+04 -9.27355e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 2.90501e+01 1.98906e-04 DD step 228129999 load imb.: force 24.0% Step Time Lambda 228130000 4562600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06211e+03 1.20280e+04 7.75707e+00 4.67889e+01 -8.88468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47669e+04 -1.51594e+04 -1.23628e+05 3.04635e+04 -9.31649e+04 Temperature Pressure (bar) Constr. rmsd 2.98363e+02 5.50326e+01 1.94035e-04 DD step 228134999 load imb.: force 25.0% Step Time Lambda 228135000 4562700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09329e+03 1.17458e+04 1.54077e+01 5.65284e+01 -8.96135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40203e+04 -1.49244e+04 -1.23647e+05 3.07488e+04 -9.28985e+04 Temperature Pressure (bar) Constr. rmsd 3.01157e+02 -4.07208e+01 1.91570e-04 DD step 228139999 load imb.: force 23.3% Step Time Lambda 228140000 4562800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14032e+03 1.21017e+04 2.01405e+01 4.83090e+01 -8.96940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39965e+04 -1.53619e+04 -1.23742e+05 3.05582e+04 -9.31837e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 -1.01159e+02 1.93787e-04 DD step 228144999 load imb.: force 21.8% Step Time Lambda 228145000 4562900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12697e+03 1.19041e+04 2.21627e+01 5.24277e+01 -8.92150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36238e+04 -1.51374e+04 -1.22871e+05 3.07456e+04 -9.21249e+04 Temperature Pressure (bar) Constr. rmsd 3.01126e+02 -6.99598e+00 1.97818e-04 DD step 228149999 load imb.: force 21.1% Step Time Lambda 228150000 4563000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17062e+03 1.19136e+04 2.77990e+01 7.23852e+01 -8.92376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37198e+04 -1.50374e+04 -1.22810e+05 3.08999e+04 -9.19104e+04 Temperature Pressure (bar) Constr. rmsd 3.02637e+02 7.97847e+01 1.93061e-04 DD step 228154999 load imb.: force 21.0% Step Time Lambda 228155000 4563100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10908e+03 1.21762e+04 3.54236e+01 6.62333e+01 -8.94268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39138e+04 -1.50541e+04 -1.23008e+05 3.05273e+04 -9.24804e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 -8.91555e+01 1.90308e-04 DD step 228159999 load imb.: force 21.2% Step Time Lambda 228160000 4563200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10081e+03 1.18260e+04 3.05023e+01 6.43070e+01 -8.88649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40188e+04 -1.50874e+04 -1.22949e+05 3.05438e+04 -9.24057e+04 Temperature Pressure (bar) Constr. rmsd 2.99150e+02 3.91542e+01 2.19401e-04 DD step 228164999 load imb.: force 19.5% Step Time Lambda 228165000 4563300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10025e+03 1.17806e+04 1.84252e+01 5.95033e+01 -8.97469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41926e+04 -1.50721e+04 -1.24053e+05 3.05758e+04 -9.34770e+04 Temperature Pressure (bar) Constr. rmsd 2.99463e+02 -2.94139e-02 1.93680e-04 DD step 228169999 load imb.: force 21.2% Step Time Lambda 228170000 4563400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02218e+03 1.19532e+04 1.70503e+01 8.93552e+01 -8.94787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44958e+04 -1.50678e+04 -1.23960e+05 3.06055e+04 -9.33549e+04 Temperature Pressure (bar) Constr. rmsd 2.99754e+02 3.78667e+00 1.92630e-04 DD step 228174999 load imb.: force 21.0% Step Time Lambda 228175000 4563500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13602e+03 1.19052e+04 1.82768e+01 6.95758e+01 -8.90930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38287e+04 -1.50979e+04 -1.22891e+05 3.03672e+04 -9.25234e+04 Temperature Pressure (bar) Constr. rmsd 2.97419e+02 8.41077e+01 1.92427e-04 DD step 228179999 load imb.: force 22.0% Step Time Lambda 228180000 4563600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82767e+03 1.19822e+04 1.14830e+01 5.02252e+01 -8.92932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37150e+04 -1.50105e+04 -1.23147e+05 3.06411e+04 -9.25060e+04 Temperature Pressure (bar) Constr. rmsd 3.00103e+02 -6.83361e+01 1.98543e-04 DD step 228184999 load imb.: force 20.2% Step Time Lambda 228185000 4563700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99767e+03 1.18821e+04 2.42713e+01 4.18984e+01 -8.99510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38988e+04 -1.50245e+04 -1.23928e+05 3.09546e+04 -9.29738e+04 Temperature Pressure (bar) Constr. rmsd 3.03173e+02 -8.39754e+01 1.88381e-04 DD step 228189999 load imb.: force 25.6% Step Time Lambda 228190000 4563800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95129e+03 1.18401e+04 3.72463e+01 5.41762e+01 -8.93322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45072e+04 -1.50270e+04 -1.23984e+05 3.09459e+04 -9.30377e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 1.10632e+02 1.99891e-04 DD step 228194999 load imb.: force 19.2% Step Time Lambda 228195000 4563900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23546e+03 1.20224e+04 1.89370e+01 6.07531e+01 -8.96735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44132e+04 -1.51428e+04 -1.23892e+05 3.05385e+04 -9.33535e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 -5.57694e+00 1.96283e-04 DD step 228199999 load imb.: force 22.2% Step Time Lambda 228200000 4564000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12660e+03 1.19178e+04 2.21322e+01 6.98154e+01 -8.98319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40141e+04 -1.50273e+04 -1.23737e+05 3.04986e+04 -9.32384e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 -1.45989e+01 1.95750e-04 DD step 228204999 load imb.: force 21.2% Step Time Lambda 228205000 4564100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90980e+03 1.19389e+04 3.05157e+01 4.30123e+01 -8.94188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44446e+04 -1.49763e+04 -1.23917e+05 3.06602e+04 -9.32572e+04 Temperature Pressure (bar) Constr. rmsd 3.00289e+02 1.09772e+02 2.09693e-04 DD step 228209999 load imb.: force 21.7% Step Time Lambda 228210000 4564200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02281e+03 1.19592e+04 1.28436e+01 4.68873e+01 -8.91666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44461e+04 -1.50627e+04 -1.23634e+05 3.06924e+04 -9.29411e+04 Temperature Pressure (bar) Constr. rmsd 3.00604e+02 -3.17801e+01 2.00542e-04 DD step 228214999 load imb.: force 19.3% Step Time Lambda 228215000 4564300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98823e+03 1.17550e+04 2.43683e+01 4.06761e+01 -8.94892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41219e+04 -1.49159e+04 -1.23719e+05 3.07978e+04 -9.29208e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 5.56454e+01 2.02308e-04 DD step 228219999 load imb.: force 20.0% Step Time Lambda 228220000 4564400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87739e+03 1.19561e+04 1.94680e+01 4.86752e+01 -9.00109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41668e+04 -1.50017e+04 -1.24278e+05 3.09377e+04 -9.33400e+04 Temperature Pressure (bar) Constr. rmsd 3.03008e+02 -1.92049e+01 2.00475e-04 DD step 228224999 load imb.: force 22.8% Step Time Lambda 228225000 4564500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16078e+03 1.20107e+04 1.21621e+01 5.56261e+01 -8.97174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42721e+04 -1.52187e+04 -1.23969e+05 3.06260e+04 -9.33429e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -7.63723e+00 1.89623e-04 DD step 228229999 load imb.: force 25.2% Step Time Lambda 228230000 4564600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01355e+03 1.17128e+04 2.79455e+01 4.59050e+01 -8.90067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36282e+04 -1.49019e+04 -1.22737e+05 3.07549e+04 -9.19817e+04 Temperature Pressure (bar) Constr. rmsd 3.01217e+02 -3.94973e+01 2.11584e-04 DD step 228234999 load imb.: force 24.0% Step Time Lambda 228235000 4564700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23945e+03 1.19703e+04 2.18698e+01 6.00007e+01 -8.95901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36259e+04 -1.52132e+04 -1.23138e+05 3.07446e+04 -9.23930e+04 Temperature Pressure (bar) Constr. rmsd 3.01116e+02 -2.60007e+01 2.10757e-04 DD step 228239999 load imb.: force 18.8% Step Time Lambda 228240000 4564800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16519e+03 1.21039e+04 1.91632e+01 6.32389e+01 -8.90349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41637e+04 -1.51081e+04 -1.22955e+05 3.02569e+04 -9.26983e+04 Temperature Pressure (bar) Constr. rmsd 2.96339e+02 -1.50978e+00 2.02006e-04 Writing checkpoint, step 228243480 at Wed Apr 8 22:52:38 2015 DD step 228244999 load imb.: force 19.6% Step Time Lambda 228245000 4564900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90757e+03 1.19394e+04 8.37155e+00 4.15540e+01 -8.87101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43675e+04 -1.50672e+04 -1.23248e+05 3.04783e+04 -9.27697e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 -4.55035e+01 1.95572e-04 DD step 228249999 load imb.: force 20.4% Step Time Lambda 228250000 4565000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11105e+03 1.18926e+04 2.82419e+01 5.66419e+01 -8.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41476e+04 -1.49989e+04 -1.23096e+05 3.11487e+04 -9.19474e+04 Temperature Pressure (bar) Constr. rmsd 3.05074e+02 -2.85413e+01 1.94837e-04 DD step 228254999 load imb.: force 20.5% Step Time Lambda 228255000 4565100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12569e+03 1.19475e+04 1.20129e+01 6.64455e+01 -8.94227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40336e+04 -1.49937e+04 -1.23298e+05 3.08856e+04 -9.24128e+04 Temperature Pressure (bar) Constr. rmsd 3.02497e+02 1.06485e+01 1.89186e-04 DD step 228259999 load imb.: force 24.2% Step Time Lambda 228260000 4565200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95151e+03 1.19146e+04 2.70934e+01 7.54666e+01 -8.94352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42641e+04 -1.49729e+04 -1.23704e+05 3.04838e+04 -9.32198e+04 Temperature Pressure (bar) Constr. rmsd 2.98561e+02 -7.36644e+01 1.90042e-04 DD step 228264999 load imb.: force 22.3% Step Time Lambda 228265000 4565300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99848e+03 1.20943e+04 2.66558e+01 6.95843e+01 -8.93135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47433e+04 -1.50765e+04 -1.23944e+05 3.05964e+04 -9.33479e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -4.67113e+00 1.93872e-04 DD step 228269999 load imb.: force 19.3% Step Time Lambda 228270000 4565400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93609e+03 1.17966e+04 1.29700e+01 4.84476e+01 -8.94164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37716e+04 -1.49362e+04 -1.23330e+05 3.03064e+04 -9.30237e+04 Temperature Pressure (bar) Constr. rmsd 2.96825e+02 -7.48082e+01 2.03183e-04 DD step 228274999 load imb.: force 23.8% Step Time Lambda 228275000 4565500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01291e+03 1.18556e+04 1.82073e+01 6.12680e+01 -8.97334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35996e+04 -1.50156e+04 -1.23401e+05 3.08056e+04 -9.25949e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 -1.38573e+01 1.93111e-04 DD step 228279999 load imb.: force 25.6% Step Time Lambda 228280000 4565600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12511e+03 1.18879e+04 2.20051e+01 5.21494e+01 -8.90012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47172e+04 -1.52184e+04 -1.23850e+05 3.00377e+04 -9.38119e+04 Temperature Pressure (bar) Constr. rmsd 2.94193e+02 3.08151e+01 1.92168e-04 DD step 228284999 load imb.: force 20.9% Step Time Lambda 228285000 4565700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89696e+03 1.17264e+04 2.76584e+01 4.42189e+01 -8.93047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38096e+04 -1.48991e+04 -1.23318e+05 3.07407e+04 -9.25775e+04 Temperature Pressure (bar) Constr. rmsd 3.01078e+02 5.95029e+01 2.04127e-04 DD step 228289999 load imb.: force 22.2% Step Time Lambda 228290000 4565800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08742e+03 1.18387e+04 1.55629e+01 5.33143e+01 -8.89638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44790e+04 -1.50622e+04 -1.23510e+05 3.09376e+04 -9.25724e+04 Temperature Pressure (bar) Constr. rmsd 3.03006e+02 -3.84179e+01 2.08059e-04 DD step 228294999 load imb.: force 23.2% Step Time Lambda 228295000 4565900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03105e+03 1.18220e+04 2.20691e+01 4.91640e+01 -8.91315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37310e+04 -1.48596e+04 -1.22798e+05 3.05142e+04 -9.22835e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 4.79266e+01 2.00631e-04 DD step 228299999 load imb.: force 22.6% Step Time Lambda 228300000 4566000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98537e+03 1.17661e+04 1.14158e+01 8.49211e+01 -8.91087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38456e+04 -1.49873e+04 -1.23094e+05 3.06884e+04 -9.24055e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 -7.26711e+01 1.82768e-04 DD step 228304999 load imb.: force 22.1% Step Time Lambda 228305000 4566100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23857e+03 1.18680e+04 1.34702e+01 5.91247e+01 -8.94949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36048e+04 -1.51379e+04 -1.23058e+05 3.08305e+04 -9.22279e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 4.71623e+01 1.97805e-04 DD step 228309999 load imb.: force 24.5% Step Time Lambda 228310000 4566200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07400e+03 1.17348e+04 1.36087e+01 8.73744e+01 -8.91325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40704e+04 -1.50214e+04 -1.23315e+05 3.06330e+04 -9.26816e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 -4.74552e+01 1.92067e-04 DD step 228314999 load imb.: force 20.7% Step Time Lambda 228315000 4566300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91428e+03 1.18757e+04 1.36245e+01 4.84781e+01 -8.93353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43436e+04 -1.49324e+04 -1.23759e+05 3.07883e+04 -9.29710e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 5.03246e+01 1.98582e-04 DD step 228319999 load imb.: force 20.4% Step Time Lambda 228320000 4566400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96399e+03 1.18243e+04 1.24102e+01 6.72425e+01 -8.94426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39962e+04 -1.50274e+04 -1.23598e+05 3.08817e+04 -9.27165e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 -6.06946e+01 1.96689e-04 DD step 228324999 load imb.: force 24.0% Step Time Lambda 228325000 4566500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11131e+03 1.18896e+04 1.50048e+01 6.54708e+01 -8.87524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39544e+04 -1.49882e+04 -1.22614e+05 3.00289e+04 -9.25846e+04 Temperature Pressure (bar) Constr. rmsd 2.94107e+02 2.04008e+01 1.77296e-04 DD step 228329999 load imb.: force 21.1% Step Time Lambda 228330000 4566600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83228e+03 1.18727e+04 1.84840e+01 5.30081e+01 -8.88014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36541e+04 -1.49259e+04 -1.22605e+05 3.10026e+04 -9.16023e+04 Temperature Pressure (bar) Constr. rmsd 3.03643e+02 -7.48930e+01 2.06907e-04 DD step 228334999 load imb.: force 20.3% Step Time Lambda 228335000 4566700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98543e+03 1.18803e+04 2.55220e+01 6.90509e+01 -8.94298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38048e+04 -1.51371e+04 -1.23411e+05 3.03347e+04 -9.30767e+04 Temperature Pressure (bar) Constr. rmsd 2.97102e+02 -7.51919e+01 1.95778e-04 DD step 228339999 load imb.: force 23.0% Step Time Lambda 228340000 4566800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98124e+03 1.18702e+04 1.74958e+01 5.04144e+01 -8.99568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36786e+04 -1.49125e+04 -1.23628e+05 3.05796e+04 -9.30488e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 -2.46193e+01 1.98346e-04 DD step 228344999 load imb.: force 24.5% Step Time Lambda 228345000 4566900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00395e+03 1.17053e+04 2.33243e+01 4.93929e+01 -8.91205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32899e+04 -1.49661e+04 -1.22594e+05 3.03589e+04 -9.22356e+04 Temperature Pressure (bar) Constr. rmsd 2.97339e+02 -3.86142e+01 1.96879e-04 DD step 228349999 load imb.: force 22.2% Step Time Lambda 228350000 4567000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00193e+03 1.21126e+04 1.76760e+01 5.14649e+01 -8.95629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39129e+04 -1.50379e+04 -1.23330e+05 3.06532e+04 -9.26768e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -9.22820e+01 1.94498e-04 DD step 228354999 load imb.: force 23.5% Step Time Lambda 228355000 4567100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99938e+03 1.20030e+04 1.77657e+01 4.40487e+01 -8.91769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38099e+04 -1.50216e+04 -1.22944e+05 3.08744e+04 -9.20698e+04 Temperature Pressure (bar) Constr. rmsd 3.02387e+02 -8.39603e-01 2.01372e-04 DD step 228359999 load imb.: force 21.6% Step Time Lambda 228360000 4567200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87747e+03 1.21002e+04 1.64869e+01 4.40080e+01 -8.96437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39161e+04 -1.50351e+04 -1.23557e+05 3.07080e+04 -9.28487e+04 Temperature Pressure (bar) Constr. rmsd 3.00758e+02 -3.23843e+01 1.80739e-04 DD step 228364999 load imb.: force 23.2% Step Time Lambda 228365000 4567300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99785e+03 1.19592e+04 8.70229e+00 7.90409e+01 -8.91212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44211e+04 -1.49642e+04 -1.23462e+05 3.04425e+04 -9.30191e+04 Temperature Pressure (bar) Constr. rmsd 2.98157e+02 1.47243e+01 1.94589e-04 DD step 228369999 load imb.: force 20.2% Step Time Lambda 228370000 4567400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94833e+03 1.17518e+04 1.89964e+01 7.61173e+01 -8.95367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30869e+04 -1.48683e+04 -1.22697e+05 3.10981e+04 -9.15986e+04 Temperature Pressure (bar) Constr. rmsd 3.04578e+02 2.63109e+01 2.05683e-04 DD step 228374999 load imb.: force 20.4% Step Time Lambda 228375000 4567500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96236e+03 1.19341e+04 1.29549e+01 6.44932e+01 -8.90819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40674e+04 -1.49494e+04 -1.23125e+05 3.02232e+04 -9.29015e+04 Temperature Pressure (bar) Constr. rmsd 2.96009e+02 -6.18443e+01 1.93920e-04 DD step 228379999 load imb.: force 21.0% Step Time Lambda 228380000 4567600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91122e+03 1.19239e+04 2.04806e+01 7.64297e+01 -8.90975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42420e+04 -1.51336e+04 -1.23541e+05 3.09783e+04 -9.25628e+04 Temperature Pressure (bar) Constr. rmsd 3.03405e+02 -4.18637e+01 1.96953e-04 DD step 228384999 load imb.: force 22.1% Step Time Lambda 228385000 4567700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11331e+03 1.21568e+04 1.52605e+01 6.53034e+01 -8.93107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45551e+04 -1.52318e+04 -1.23747e+05 3.10488e+04 -9.26981e+04 Temperature Pressure (bar) Constr. rmsd 3.04095e+02 -2.51564e+00 1.95848e-04 DD step 228389999 load imb.: force 21.5% Step Time Lambda 228390000 4567800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97470e+03 1.17198e+04 1.54271e+01 4.73177e+01 -8.87033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35573e+04 -1.49081e+04 -1.22411e+05 3.05640e+04 -9.18475e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 7.82892e+01 1.96650e-04 DD step 228394999 load imb.: force 21.3% Step Time Lambda 228395000 4567900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90851e+03 1.17620e+04 2.03982e+01 5.41150e+01 -8.86592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37479e+04 -1.48347e+04 -1.22497e+05 3.03950e+04 -9.21019e+04 Temperature Pressure (bar) Constr. rmsd 2.97692e+02 -3.24971e+00 1.95004e-04 DD step 228399999 load imb.: force 19.1% Step Time Lambda 228400000 4568000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12150e+03 1.21074e+04 2.56450e+01 6.33218e+01 -8.93240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42224e+04 -1.51611e+04 -1.23390e+05 3.06350e+04 -9.27547e+04 Temperature Pressure (bar) Constr. rmsd 3.00042e+02 -2.10558e+01 1.92404e-04 DD step 228404999 load imb.: force 23.2% Step Time Lambda 228405000 4568100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96832e+03 1.17373e+04 1.89815e+01 7.66436e+01 -8.96814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44028e+04 -1.49856e+04 -1.24269e+05 3.07592e+04 -9.35094e+04 Temperature Pressure (bar) Constr. rmsd 3.01259e+02 1.26107e+01 1.98650e-04 DD step 228409999 load imb.: force 23.8% Step Time Lambda 228410000 4568200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88205e+03 1.19148e+04 1.62239e+01 4.32450e+01 -8.94769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39216e+04 -1.51565e+04 -1.23699e+05 3.07515e+04 -9.29472e+04 Temperature Pressure (bar) Constr. rmsd 3.01183e+02 -9.73644e+00 1.94756e-04 DD step 228414999 load imb.: force 22.9% Step Time Lambda 228415000 4568300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11764e+03 1.19147e+04 2.82993e+01 5.73378e+01 -8.95585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39671e+04 -1.48941e+04 -1.23302e+05 3.04403e+04 -9.28614e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 4.98682e+01 1.92683e-04 DD step 228419999 load imb.: force 22.2% Step Time Lambda 228420000 4568400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95350e+03 1.18533e+04 1.76495e+01 7.23686e+01 -8.95951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35945e+04 -1.49847e+04 -1.23278e+05 3.05738e+04 -9.27037e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 7.13672e+00 1.93294e-04 DD step 228424999 load imb.: force 22.2% Step Time Lambda 228425000 4568500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00981e+03 1.21327e+04 5.77420e+00 5.77537e+01 -8.94976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41606e+04 -1.50578e+04 -1.23510e+05 3.09800e+04 -9.25301e+04 Temperature Pressure (bar) Constr. rmsd 3.03421e+02 -8.07559e-01 1.92631e-04 DD step 228429999 load imb.: force 18.1% Step Time Lambda 228430000 4568600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06630e+03 1.21436e+04 2.34947e+01 5.25385e+01 -8.96579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41781e+04 -1.51529e+04 -1.23703e+05 3.04290e+04 -9.32740e+04 Temperature Pressure (bar) Constr. rmsd 2.98025e+02 -6.87506e+01 1.97309e-04 DD step 228434999 load imb.: force 26.1% Step Time Lambda 228435000 4568700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98206e+03 1.19442e+04 1.56042e+01 6.49980e+01 -8.94282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38635e+04 -1.49179e+04 -1.23203e+05 3.05729e+04 -9.26299e+04 Temperature Pressure (bar) Constr. rmsd 2.99434e+02 -5.15536e+01 1.94184e-04 DD step 228439999 load imb.: force 20.8% Step Time Lambda 228440000 4568800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83292e+03 1.19834e+04 1.65750e+01 6.72143e+01 -8.91625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41324e+04 -1.49741e+04 -1.23369e+05 3.05933e+04 -9.27755e+04 Temperature Pressure (bar) Constr. rmsd 2.99634e+02 -4.95007e+01 1.93857e-04 DD step 228444999 load imb.: force 21.9% Step Time Lambda 228445000 4568900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08307e+03 1.18377e+04 2.43319e+01 7.05663e+01 -8.95217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.50608e+04 -1.23516e+05 3.06909e+04 -9.28247e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 -7.68395e+01 2.05471e-04 DD step 228449999 load imb.: force 24.7% Step Time Lambda 228450000 4569000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03093e+03 1.16411e+04 1.99144e+01 7.43229e+01 -8.94550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34911e+04 -1.48895e+04 -1.23069e+05 3.04840e+04 -9.25854e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 -9.01486e+01 1.97690e-04 DD step 228454999 load imb.: force 25.4% Step Time Lambda 228455000 4569100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01109e+03 1.18010e+04 1.39123e+01 6.42426e+01 -8.96073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36337e+04 -1.49289e+04 -1.23280e+05 3.05841e+04 -9.26956e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 -3.37842e+01 1.98334e-04 DD step 228459999 load imb.: force 24.7% Step Time Lambda 228460000 4569200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06741e+03 1.18319e+04 8.98714e+00 7.12716e+01 -8.94644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38879e+04 -1.50007e+04 -1.23373e+05 3.09790e+04 -9.23944e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 3.26346e+01 2.00699e-04 DD step 228464999 load imb.: force 24.5% Step Time Lambda 228465000 4569300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14662e+03 1.18548e+04 3.77838e+01 4.03247e+01 -8.90927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42378e+04 -1.49522e+04 -1.23203e+05 3.10966e+04 -9.21065e+04 Temperature Pressure (bar) Constr. rmsd 3.04564e+02 7.61640e+01 2.07221e-04 DD step 228469999 load imb.: force 19.9% Step Time Lambda 228470000 4569400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03650e+03 1.20749e+04 1.66785e+01 6.37513e+01 -8.92495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.50865e+04 -1.23662e+05 3.03364e+04 -9.33253e+04 Temperature Pressure (bar) Constr. rmsd 2.97118e+02 8.93065e+01 2.07862e-04 DD step 228474999 load imb.: force 22.4% Step Time Lambda 228475000 4569500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12023e+03 1.19058e+04 2.37012e+01 5.16794e+01 -8.88118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40964e+04 -1.50921e+04 -1.22899e+05 3.05757e+04 -9.23231e+04 Temperature Pressure (bar) Constr. rmsd 2.99462e+02 2.17288e+01 1.91556e-04 DD step 228479999 load imb.: force 21.5% Step Time Lambda 228480000 4569600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24449e+03 1.15889e+04 1.93700e+01 3.95503e+01 -8.92560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38860e+04 -1.49708e+04 -1.23221e+05 3.06766e+04 -9.25439e+04 Temperature Pressure (bar) Constr. rmsd 3.00450e+02 2.16874e+01 1.96966e-04 DD step 228484999 load imb.: force 21.8% Step Time Lambda 228485000 4569700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97655e+03 1.17839e+04 1.16724e+01 6.61502e+01 -8.98497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36009e+04 -1.49042e+04 -1.23517e+05 3.07340e+04 -9.27826e+04 Temperature Pressure (bar) Constr. rmsd 3.01012e+02 -7.30276e+01 1.96149e-04 DD step 228489999 load imb.: force 22.8% Step Time Lambda 228490000 4569800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98405e+03 1.17116e+04 2.18604e+01 4.05084e+01 -8.94806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36500e+04 -1.48735e+04 -1.23246e+05 3.05968e+04 -9.26493e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 -7.85657e+01 1.85459e-04 DD step 228494999 load imb.: force 20.3% Step Time Lambda 228495000 4569900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03672e+03 1.18970e+04 2.98803e+01 7.02031e+01 -8.93724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36249e+04 -1.50611e+04 -1.23025e+05 3.09022e+04 -9.21224e+04 Temperature Pressure (bar) Constr. rmsd 3.02660e+02 -4.76522e+01 2.06528e-04 DD step 228499999 load imb.: force 22.5% Step Time Lambda 228500000 4570000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95116e+03 1.19516e+04 1.24487e+01 6.94342e+01 -8.90638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42194e+04 -1.50351e+04 -1.23334e+05 3.06169e+04 -9.27168e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 8.01619e+00 2.01350e-04 DD step 228504999 load imb.: force 20.7% Step Time Lambda 228505000 4570100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95262e+03 1.19606e+04 1.19181e+01 6.38234e+01 -8.88587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43900e+04 -1.49782e+04 -1.23238e+05 3.05024e+04 -9.27356e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 2.94540e+01 1.93564e-04 DD step 228509999 load imb.: force 19.9% Step Time Lambda 228510000 4570200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99418e+03 1.21130e+04 2.06609e+01 5.36117e+01 -8.87862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42806e+04 -1.49921e+04 -1.22878e+05 3.01773e+04 -9.27003e+04 Temperature Pressure (bar) Constr. rmsd 2.95559e+02 2.53897e+01 1.88942e-04 DD step 228514999 load imb.: force 22.4% Step Time Lambda 228515000 4570300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88809e+03 1.20591e+04 1.41447e+01 6.21575e+01 -8.92508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43870e+04 -1.50876e+04 -1.23702e+05 3.02816e+04 -9.34202e+04 Temperature Pressure (bar) Constr. rmsd 2.96581e+02 -1.07720e+01 1.95589e-04 DD step 228519999 load imb.: force 21.9% Step Time Lambda 228520000 4570400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21140e+03 1.19784e+04 1.64852e+01 8.71989e+01 -8.95116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34778e+04 -1.50235e+04 -1.22719e+05 3.05175e+04 -9.22019e+04 Temperature Pressure (bar) Constr. rmsd 2.98892e+02 3.14492e+01 2.00438e-04 DD step 228524999 load imb.: force 21.1% Step Time Lambda 228525000 4570500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86998e+03 1.18509e+04 1.31346e+01 4.54875e+01 -8.93442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36884e+04 -1.49348e+04 -1.23188e+05 3.06782e+04 -9.25096e+04 Temperature Pressure (bar) Constr. rmsd 3.00466e+02 7.03866e+00 1.95914e-04 DD step 228529999 load imb.: force 20.4% Step Time Lambda 228530000 4570600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91335e+03 1.20300e+04 1.57123e+01 7.55469e+01 -8.91688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46723e+04 -1.50388e+04 -1.23845e+05 3.04000e+04 -9.34453e+04 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 -4.46007e+01 2.05766e-04 DD step 228534999 load imb.: force 19.2% Step Time Lambda 228535000 4570700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09076e+03 1.18418e+04 1.10360e+01 6.27795e+01 -8.92796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40048e+04 -1.50054e+04 -1.23283e+05 3.06020e+04 -9.26814e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 -3.28573e+01 1.96302e-04 DD step 228539999 load imb.: force 22.5% Step Time Lambda 228540000 4570800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16038e+03 1.20854e+04 1.24718e+01 4.55827e+01 -8.95882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40832e+04 -1.51819e+04 -1.23549e+05 3.06226e+04 -9.29269e+04 Temperature Pressure (bar) Constr. rmsd 2.99921e+02 5.78951e+00 2.04977e-04 DD step 228544999 load imb.: force 23.9% Step Time Lambda 228545000 4570900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95967e+03 1.20556e+04 1.07947e+01 5.57458e+01 -8.86286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43504e+04 -1.50122e+04 -1.22909e+05 3.10518e+04 -9.18576e+04 Temperature Pressure (bar) Constr. rmsd 3.04125e+02 8.64803e+01 2.07823e-04 DD step 228549999 load imb.: force 20.9% Step Time Lambda 228550000 4571000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04365e+03 1.19626e+04 2.32269e+01 4.17907e+01 -8.89719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40489e+04 -1.48542e+04 -1.22804e+05 3.05562e+04 -9.22475e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 1.35583e+01 1.88933e-04 DD step 228554999 load imb.: force 24.0% Step Time Lambda 228555000 4571100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04387e+03 1.18634e+04 1.46021e+01 6.71998e+01 -8.93475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37299e+04 -1.50073e+04 -1.23096e+05 3.03724e+04 -9.27231e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 1.07517e+01 1.99265e-04 DD step 228559999 load imb.: force 22.6% Step Time Lambda 228560000 4571200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03526e+03 1.17396e+04 1.96209e+01 4.47812e+01 -8.95071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33206e+04 -1.49287e+04 -1.22917e+05 3.11957e+04 -9.17213e+04 Temperature Pressure (bar) Constr. rmsd 3.05534e+02 -4.15105e+01 1.96908e-04 DD step 228564999 load imb.: force 21.7% Step Time Lambda 228565000 4571300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00724e+03 1.18848e+04 8.76972e+00 6.11586e+01 -8.96576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41353e+04 -1.50354e+04 -1.23866e+05 3.08151e+04 -9.30512e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 2.67744e+01 2.06472e-04 DD step 228569999 load imb.: force 19.2% Step Time Lambda 228570000 4571400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07279e+03 1.17822e+04 7.64430e+00 3.75903e+01 -8.89272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41001e+04 -1.48991e+04 -1.23026e+05 3.09637e+04 -9.20626e+04 Temperature Pressure (bar) Constr. rmsd 3.03262e+02 1.32699e+02 2.03106e-04 DD step 228574999 load imb.: force 21.5% Step Time Lambda 228575000 4571500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96820e+03 1.19426e+04 1.57474e+01 7.43935e+01 -8.87784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42189e+04 -1.51105e+04 -1.23107e+05 3.07154e+04 -9.23914e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 1.29695e+01 2.07493e-04 DD step 228579999 load imb.: force 22.7% Step Time Lambda 228580000 4571600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99764e+03 1.18910e+04 1.79561e+01 5.37551e+01 -8.92197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.49918e+04 -1.23185e+05 3.03571e+04 -9.28279e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 -6.46690e+01 1.86822e-04 DD step 228584999 load imb.: force 22.1% Step Time Lambda 228585000 4571700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95746e+03 1.18650e+04 2.15441e+01 5.41022e+01 -8.93769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41358e+04 -1.49500e+04 -1.23565e+05 3.06704e+04 -9.28942e+04 Temperature Pressure (bar) Constr. rmsd 3.00389e+02 5.89620e+01 2.02076e-04 DD step 228589999 load imb.: force 20.2% Step Time Lambda 228590000 4571800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22499e+03 1.18380e+04 1.47641e+01 6.83661e+01 -8.90154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39806e+04 -1.51176e+04 -1.22967e+05 3.01973e+04 -9.27701e+04 Temperature Pressure (bar) Constr. rmsd 2.95755e+02 -1.27001e+02 1.96707e-04 DD step 228594999 load imb.: force 20.7% Step Time Lambda 228595000 4571900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00705e+03 1.18197e+04 2.11410e+01 5.03729e+01 -8.96472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42696e+04 -1.50453e+04 -1.24064e+05 3.05869e+04 -9.34769e+04 Temperature Pressure (bar) Constr. rmsd 2.99572e+02 -2.96775e+01 1.91899e-04 DD step 228599999 load imb.: force 25.1% Step Time Lambda 228600000 4572000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15210e+03 1.20027e+04 7.19013e+00 5.48527e+01 -8.92839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41205e+04 -1.50877e+04 -1.23275e+05 3.10758e+04 -9.21995e+04 Temperature Pressure (bar) Constr. rmsd 3.04360e+02 -1.05995e+01 1.92021e-04 DD step 228604999 load imb.: force 21.4% Step Time Lambda 228605000 4572100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25428e+03 1.17731e+04 2.81780e+01 4.94658e+01 -8.90458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44669e+04 -1.51005e+04 -1.23508e+05 3.03548e+04 -9.31535e+04 Temperature Pressure (bar) Constr. rmsd 2.97299e+02 -8.51492e+01 1.97173e-04 DD step 228609999 load imb.: force 20.6% Step Time Lambda 228610000 4572200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16163e+03 1.21407e+04 1.98575e+01 6.76876e+01 -8.94998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41974e+04 -1.52160e+04 -1.23523e+05 3.09477e+04 -9.25757e+04 Temperature Pressure (bar) Constr. rmsd 3.03105e+02 -2.67621e+01 2.00353e-04 DD step 228614999 load imb.: force 22.2% Step Time Lambda 228615000 4572300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10245e+03 1.18587e+04 2.70849e+01 7.13359e+01 -8.95034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35887e+04 -1.50026e+04 -1.23035e+05 3.05841e+04 -9.24511e+04 Temperature Pressure (bar) Constr. rmsd 2.99544e+02 -8.31520e+01 1.92456e-04 DD step 228619999 load imb.: force 22.7% Step Time Lambda 228620000 4572400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08704e+03 1.19663e+04 9.74759e+00 7.34212e+01 -8.87017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40644e+04 -1.50938e+04 -1.22723e+05 3.02445e+04 -9.24788e+04 Temperature Pressure (bar) Constr. rmsd 2.96218e+02 -7.26942e+01 1.91321e-04 DD step 228624999 load imb.: force 24.4% Step Time Lambda 228625000 4572500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00250e+03 1.17223e+04 6.64877e+00 5.43251e+01 -8.91125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40188e+04 -1.49930e+04 -1.23338e+05 3.07284e+04 -9.26101e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 2.70993e+01 2.04018e-04 DD step 228629999 load imb.: force 22.4% Step Time Lambda 228630000 4572600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11089e+03 1.18703e+04 1.92216e+01 6.23328e+01 -8.88825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38833e+04 -1.51013e+04 -1.22804e+05 3.07619e+04 -9.20425e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 -1.99108e+01 1.96330e-04 DD step 228634999 load imb.: force 22.9% Step Time Lambda 228635000 4572700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16660e+03 1.18328e+04 2.38244e+01 5.33525e+01 -8.93767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38748e+04 -1.51872e+04 -1.23362e+05 3.11669e+04 -9.21953e+04 Temperature Pressure (bar) Constr. rmsd 3.05252e+02 -7.62613e+00 1.92102e-04 DD step 228639999 load imb.: force 21.5% Step Time Lambda 228640000 4572800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92372e+03 1.17371e+04 1.20959e+01 6.46094e+01 -8.88839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42961e+04 -1.49544e+04 -1.23397e+05 3.06370e+04 -9.27599e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 9.89775e+01 1.85909e-04 DD step 228644999 load imb.: force 21.3% Step Time Lambda 228645000 4572900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99793e+03 1.19645e+04 1.32970e+01 6.24268e+01 -8.89072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39757e+04 -1.49697e+04 -1.22814e+05 3.09495e+04 -9.18649e+04 Temperature Pressure (bar) Constr. rmsd 3.03123e+02 1.64455e+01 1.98488e-04 DD step 228649999 load imb.: force 23.1% Step Time Lambda 228650000 4573000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90340e+03 1.18236e+04 1.76262e+01 4.34984e+01 -8.93836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32163e+04 -1.49596e+04 -1.22771e+05 3.06549e+04 -9.21165e+04 Temperature Pressure (bar) Constr. rmsd 3.00238e+02 -5.02405e+01 2.01653e-04 DD step 228654999 load imb.: force 23.6% Step Time Lambda 228655000 4573100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92256e+03 1.20360e+04 3.27439e+01 7.97415e+01 -8.91213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44205e+04 -1.50926e+04 -1.23563e+05 3.08821e+04 -9.26812e+04 Temperature Pressure (bar) Constr. rmsd 3.02463e+02 5.35544e+01 2.00202e-04 DD step 228659999 load imb.: force 20.8% Step Time Lambda 228660000 4573200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00811e+03 1.17863e+04 1.52692e+01 5.38323e+01 -8.95269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36986e+04 -1.50543e+04 -1.23416e+05 3.10075e+04 -9.24087e+04 Temperature Pressure (bar) Constr. rmsd 3.03691e+02 3.53408e+01 1.93486e-04 DD step 228664999 load imb.: force 21.4% Step Time Lambda 228665000 4573300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00826e+03 1.20026e+04 2.67474e+01 5.02395e+01 -8.95471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39582e+04 -1.50661e+04 -1.23484e+05 3.06419e+04 -9.28416e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 -9.66631e+01 2.01260e-04 DD step 228669999 load imb.: force 21.5% Step Time Lambda 228670000 4573400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34140e+03 1.18224e+04 1.72063e+01 7.27042e+01 -8.91291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36976e+04 -1.50620e+04 -1.22635e+05 3.03681e+04 -9.22669e+04 Temperature Pressure (bar) Constr. rmsd 2.97429e+02 -1.14229e+01 2.03469e-04 DD step 228674999 load imb.: force 21.1% Step Time Lambda 228675000 4573500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18206e+03 1.19416e+04 9.44804e+00 4.12165e+01 -8.93708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41796e+04 -1.50289e+04 -1.23405e+05 3.10710e+04 -9.23339e+04 Temperature Pressure (bar) Constr. rmsd 3.04313e+02 5.02052e+00 1.97681e-04 DD step 228679999 load imb.: force 20.0% Step Time Lambda 228680000 4573600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93391e+03 1.17931e+04 1.94232e+01 6.94381e+01 -8.89916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39124e+04 -1.50107e+04 -1.23099e+05 3.01566e+04 -9.29422e+04 Temperature Pressure (bar) Constr. rmsd 2.95357e+02 3.65139e+01 1.92367e-04 DD step 228684999 load imb.: force 21.0% Step Time Lambda 228685000 4573700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04484e+03 1.19399e+04 7.34992e+00 7.26385e+01 -8.94161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38417e+04 -1.50686e+04 -1.23262e+05 3.03771e+04 -9.28846e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 -8.05500e+01 1.91631e-04 DD step 228689999 load imb.: force 20.7% Step Time Lambda 228690000 4573800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10148e+03 1.18182e+04 2.54884e+01 6.05028e+01 -8.89657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39451e+04 -1.50277e+04 -1.22933e+05 3.06875e+04 -9.22453e+04 Temperature Pressure (bar) Constr. rmsd 3.00557e+02 1.11189e+02 1.95183e-04 DD step 228694999 load imb.: force 22.7% Step Time Lambda 228695000 4573900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85953e+03 1.18930e+04 7.75233e+00 6.00850e+01 -8.90697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36018e+04 -1.48656e+04 -1.22717e+05 3.03601e+04 -9.23567e+04 Temperature Pressure (bar) Constr. rmsd 2.97350e+02 -1.08409e+01 1.89133e-04 DD step 228699999 load imb.: force 24.8% Step Time Lambda 228700000 4574000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01497e+03 1.19821e+04 2.48812e+01 5.50829e+01 -8.90932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42310e+04 -1.51341e+04 -1.23381e+05 3.08963e+04 -9.24851e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 -6.57421e+01 2.06229e-04 Writing checkpoint, step 228701790 at Wed Apr 8 23:07:38 2015 DD step 228704999 load imb.: force 19.3% Step Time Lambda 228705000 4574100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96267e+03 1.16951e+04 7.47986e+00 8.09918e+01 -8.95535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37447e+04 -1.48952e+04 -1.23447e+05 3.07072e+04 -9.27400e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 1.30545e+01 1.93903e-04 DD step 228709999 load imb.: force 22.8% Step Time Lambda 228710000 4574200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02905e+03 1.19583e+04 1.67021e+01 6.19641e+01 -8.88499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45689e+04 -1.51139e+04 -1.23467e+05 3.04128e+04 -9.30539e+04 Temperature Pressure (bar) Constr. rmsd 2.97866e+02 4.71029e+01 2.02674e-04 DD step 228714999 load imb.: force 20.9% Step Time Lambda 228715000 4574300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92588e+03 1.21801e+04 2.61573e+01 6.27420e+01 -8.97821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.51677e+04 -1.24487e+05 3.03744e+04 -9.41122e+04 Temperature Pressure (bar) Constr. rmsd 2.97490e+02 -1.05741e+02 2.05598e-04 DD step 228719999 load imb.: force 19.9% Step Time Lambda 228720000 4574400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18597e+03 1.19682e+04 1.45317e+01 4.73562e+01 -8.89567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41979e+04 -1.51494e+04 -1.23088e+05 3.10284e+04 -9.20596e+04 Temperature Pressure (bar) Constr. rmsd 3.03895e+02 3.69607e+01 1.90564e-04 DD step 228724999 load imb.: force 18.5% Step Time Lambda 228725000 4574500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06474e+03 1.17576e+04 2.36651e+01 4.46146e+01 -8.92714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39628e+04 -1.51110e+04 -1.23455e+05 3.04104e+04 -9.30442e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 4.25713e+01 1.86561e-04 DD step 228729999 load imb.: force 22.8% Step Time Lambda 228730000 4574600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97377e+03 1.20068e+04 1.90961e+01 4.84997e+01 -8.91932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45755e+04 -1.51049e+04 -1.23825e+05 3.11107e+04 -9.27147e+04 Temperature Pressure (bar) Constr. rmsd 3.04702e+02 -1.47036e+01 1.95083e-04 DD step 228734999 load imb.: force 21.8% Step Time Lambda 228735000 4574700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25007e+03 1.18258e+04 1.35506e+01 5.49057e+01 -8.92673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39215e+04 -1.50116e+04 -1.23056e+05 3.04027e+04 -9.26534e+04 Temperature Pressure (bar) Constr. rmsd 2.97767e+02 -7.11385e+01 2.00875e-04 DD step 228739999 load imb.: force 19.9% Step Time Lambda 228740000 4574800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08456e+03 1.20980e+04 1.74174e+01 5.52609e+01 -8.88979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45219e+04 -1.52217e+04 -1.23386e+05 3.06527e+04 -9.27336e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -2.96284e+01 2.03831e-04 DD step 228744999 load imb.: force 20.6% Step Time Lambda 228745000 4574900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05626e+03 1.18481e+04 2.52201e+01 5.21786e+01 -8.97989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38617e+04 -1.50919e+04 -1.23771e+05 3.02275e+04 -9.35433e+04 Temperature Pressure (bar) Constr. rmsd 2.96051e+02 -1.35076e+02 1.93945e-04 DD step 228749999 load imb.: force 18.2% Step Time Lambda 228750000 4575000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04461e+03 1.18680e+04 2.23876e+01 6.10000e+01 -8.87461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42455e+04 -1.49794e+04 -1.22975e+05 3.07129e+04 -9.22622e+04 Temperature Pressure (bar) Constr. rmsd 3.00805e+02 5.32295e+01 2.03072e-04 DD step 228754999 load imb.: force 19.6% Step Time Lambda 228755000 4575100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15482e+03 1.18891e+04 1.31621e+01 5.50663e+01 -8.92561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37479e+04 -1.50554e+04 -1.22947e+05 3.02358e+04 -9.27114e+04 Temperature Pressure (bar) Constr. rmsd 2.96133e+02 -8.42107e+01 1.95879e-04 DD step 228759999 load imb.: force 23.1% Step Time Lambda 228760000 4575200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14635e+03 1.19449e+04 1.56927e+01 7.74139e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40284e+04 -1.50800e+04 -1.23306e+05 3.03353e+04 -9.29706e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 -3.59006e+01 1.96290e-04 DD step 228764999 load imb.: force 22.3% Step Time Lambda 228765000 4575300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98643e+03 1.19470e+04 2.12936e+01 6.97607e+01 -8.95575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39286e+04 -1.51236e+04 -1.23585e+05 3.02290e+04 -9.33562e+04 Temperature Pressure (bar) Constr. rmsd 2.96066e+02 -6.20357e+01 1.89746e-04 DD step 228769999 load imb.: force 19.9% Step Time Lambda 228770000 4575400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92656e+03 1.19623e+04 1.56778e+01 4.97344e+01 -8.86153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37003e+04 -1.49345e+04 -1.22296e+05 3.07782e+04 -9.15177e+04 Temperature Pressure (bar) Constr. rmsd 3.01445e+02 1.11357e+01 1.96031e-04 DD step 228774999 load imb.: force 24.6% Step Time Lambda 228775000 4575500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88893e+03 1.20674e+04 1.57514e+01 6.59919e+01 -8.89350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41722e+04 -1.50955e+04 -1.23165e+05 3.06458e+04 -9.25187e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 -5.07141e+01 1.94252e-04 DD step 228779999 load imb.: force 25.2% Step Time Lambda 228780000 4575600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12229e+03 1.17009e+04 2.37035e+01 7.33144e+01 -8.95170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37652e+04 -1.49016e+04 -1.23264e+05 3.05653e+04 -9.26984e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 5.59538e-01 2.04113e-04 DD step 228784999 load imb.: force 23.2% Step Time Lambda 228785000 4575700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80258e+03 1.19674e+04 2.31753e+01 7.02412e+01 -8.90986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42957e+04 -1.50042e+04 -1.23535e+05 3.13064e+04 -9.22288e+04 Temperature Pressure (bar) Constr. rmsd 3.06618e+02 -6.01673e+01 1.92623e-04 DD step 228789999 load imb.: force 20.7% Step Time Lambda 228790000 4575800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08416e+03 1.18996e+04 1.32329e+01 5.59616e+01 -8.88312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36342e+04 -1.49219e+04 -1.22334e+05 3.09372e+04 -9.13971e+04 Temperature Pressure (bar) Constr. rmsd 3.03003e+02 -2.17577e+01 1.99009e-04 DD step 228794999 load imb.: force 26.9% Step Time Lambda 228795000 4575900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11537e+03 1.19918e+04 1.82690e+01 4.97877e+01 -8.88491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47999e+04 -1.51147e+04 -1.23588e+05 3.03197e+04 -9.32688e+04 Temperature Pressure (bar) Constr. rmsd 2.96954e+02 7.66609e+01 1.90004e-04 DD step 228799999 load imb.: force 20.8% Step Time Lambda 228800000 4576000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03411e+03 1.21097e+04 2.12211e+01 9.19914e+01 -8.92685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43226e+04 -1.50165e+04 -1.23350e+05 3.05945e+04 -9.27560e+04 Temperature Pressure (bar) Constr. rmsd 2.99646e+02 -8.14095e+00 2.03776e-04 DD step 228804999 load imb.: force 23.6% Step Time Lambda 228805000 4576100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12591e+03 1.16745e+04 1.48464e+01 6.39746e+01 -8.96415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37065e+04 -1.50243e+04 -1.23493e+05 3.05597e+04 -9.29333e+04 Temperature Pressure (bar) Constr. rmsd 2.99305e+02 -6.47917e+00 1.99061e-04 DD step 228809999 load imb.: force 23.5% Step Time Lambda 228810000 4576200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06379e+03 1.17746e+04 8.88594e+00 3.31215e+01 -8.92315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37518e+04 -1.48767e+04 -1.22980e+05 3.03552e+04 -9.26245e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 8.50456e+01 2.03972e-04 DD step 228814999 load imb.: force 25.9% Step Time Lambda 228815000 4576300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20054e+03 1.18779e+04 2.10950e+01 7.18440e+01 -8.93519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37876e+04 -1.50996e+04 -1.23068e+05 3.07071e+04 -9.23606e+04 Temperature Pressure (bar) Constr. rmsd 3.00749e+02 -2.23949e+01 1.92339e-04 DD step 228819999 load imb.: force 22.8% Step Time Lambda 228820000 4576400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01756e+03 1.20268e+04 3.08157e+01 7.15181e+01 -8.93264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.50914e+04 -1.23248e+05 3.04022e+04 -9.28460e+04 Temperature Pressure (bar) Constr. rmsd 2.97762e+02 -4.45901e+01 1.98341e-04 DD step 228824999 load imb.: force 19.4% Step Time Lambda 228825000 4576500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11277e+03 1.19096e+04 1.48509e+01 6.71128e+01 -8.93356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39608e+04 -1.50026e+04 -1.23195e+05 3.06456e+04 -9.25491e+04 Temperature Pressure (bar) Constr. rmsd 3.00146e+02 1.98330e+01 1.96248e-04 DD step 228829999 load imb.: force 20.9% Step Time Lambda 228830000 4576600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05160e+03 1.18626e+04 2.08646e+01 4.77421e+01 -8.95278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38199e+04 -1.50249e+04 -1.23390e+05 3.05291e+04 -9.28607e+04 Temperature Pressure (bar) Constr. rmsd 2.99005e+02 -2.59153e+01 1.91450e-04 DD step 228834999 load imb.: force 22.2% Step Time Lambda 228835000 4576700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88432e+03 1.18345e+04 1.97561e+01 8.11658e+01 -8.90321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.50713e+04 -1.23682e+05 3.03710e+04 -9.33113e+04 Temperature Pressure (bar) Constr. rmsd 2.97457e+02 -5.70462e+01 1.97402e-04 DD step 228839999 load imb.: force 18.7% Step Time Lambda 228840000 4576800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11048e+03 1.20287e+04 1.43884e+01 6.43029e+01 -8.92915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41410e+04 -1.51657e+04 -1.23380e+05 3.06131e+04 -9.27672e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 1.66281e+01 2.02976e-04 DD step 228844999 load imb.: force 19.6% Step Time Lambda 228845000 4576900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97286e+03 1.18905e+04 2.25753e+01 6.15005e+01 -8.90301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33103e+04 -1.49483e+04 -1.22341e+05 3.02697e+04 -9.20716e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 5.65909e+01 1.88531e-04 DD step 228849999 load imb.: force 24.7% Step Time Lambda 228850000 4577000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11491e+03 1.18757e+04 2.49520e+01 6.03146e+01 -8.91088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37261e+04 -1.50058e+04 -1.22765e+05 3.07601e+04 -9.20048e+04 Temperature Pressure (bar) Constr. rmsd 3.01268e+02 -2.03816e+01 2.06599e-04 DD step 228854999 load imb.: force 24.3% Step Time Lambda 228855000 4577100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01450e+03 1.20288e+04 1.55957e+01 6.49414e+01 -8.85452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36459e+04 -1.49140e+04 -1.21981e+05 3.04106e+04 -9.15706e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 3.05149e+01 1.93187e-04 DD step 228859999 load imb.: force 19.3% Step Time Lambda 228860000 4577200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07797e+03 1.18380e+04 1.62468e+01 4.63028e+01 -8.91712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34787e+04 -1.49765e+04 -1.22648e+05 3.03715e+04 -9.22764e+04 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 -4.31594e+01 2.03829e-04 DD step 228864999 load imb.: force 20.5% Step Time Lambda 228865000 4577300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99139e+03 1.18921e+04 1.43626e+01 5.82542e+01 -8.95646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40706e+04 -1.50215e+04 -1.23701e+05 3.07310e+04 -9.29696e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -6.42607e+01 1.96077e-04 DD step 228869999 load imb.: force 22.9% Step Time Lambda 228870000 4577400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98416e+03 1.18678e+04 1.34362e+01 5.01315e+01 -8.91436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38353e+04 -1.48227e+04 -1.22886e+05 3.05876e+04 -9.22985e+04 Temperature Pressure (bar) Constr. rmsd 2.99578e+02 -1.59829e+01 1.90336e-04 DD step 228874999 load imb.: force 22.2% Step Time Lambda 228875000 4577500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95141e+03 1.18692e+04 1.10335e+01 7.64992e+01 -8.89766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44089e+04 -1.50130e+04 -1.23490e+05 3.06005e+04 -9.28897e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 -3.78395e+01 1.91015e-04 DD step 228879999 load imb.: force 21.1% Step Time Lambda 228880000 4577600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12253e+03 1.20831e+04 1.02050e+01 5.99039e+01 -8.86814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40231e+04 -1.51655e+04 -1.22594e+05 3.05024e+04 -9.20917e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 7.84274e+01 2.01793e-04 DD step 228884999 load imb.: force 21.1% Step Time Lambda 228885000 4577700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97052e+03 1.19502e+04 1.97453e+01 7.12549e+01 -8.90986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45736e+04 -1.50343e+04 -1.23695e+05 3.09101e+04 -9.27847e+04 Temperature Pressure (bar) Constr. rmsd 3.02737e+02 8.37761e+00 2.07281e-04 DD step 228889999 load imb.: force 20.2% Step Time Lambda 228890000 4577800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12166e+03 1.19985e+04 2.41623e+01 7.13036e+01 -8.95803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39042e+04 -1.50542e+04 -1.23323e+05 3.04824e+04 -9.28407e+04 Temperature Pressure (bar) Constr. rmsd 2.98548e+02 3.05401e+01 1.87094e-04 DD step 228894999 load imb.: force 20.1% Step Time Lambda 228895000 4577900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97955e+03 1.18359e+04 2.12811e+01 3.11945e+01 -8.94291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37881e+04 -1.48956e+04 -1.23245e+05 3.04044e+04 -9.28404e+04 Temperature Pressure (bar) Constr. rmsd 2.97784e+02 -2.77705e+01 2.00561e-04 DD step 228899999 load imb.: force 26.9% Step Time Lambda 228900000 4578000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90566e+03 1.21442e+04 1.23849e+01 7.14597e+01 -8.92372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41961e+04 -1.52038e+04 -1.23503e+05 3.08602e+04 -9.26431e+04 Temperature Pressure (bar) Constr. rmsd 3.02249e+02 -3.18924e+01 2.05672e-04 DD step 228904999 load imb.: force 23.4% Step Time Lambda 228905000 4578100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09311e+03 1.17661e+04 2.71102e+01 7.14849e+01 -8.87132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35440e+04 -1.50636e+04 -1.22363e+05 3.09298e+04 -9.14332e+04 Temperature Pressure (bar) Constr. rmsd 3.02930e+02 5.66521e-01 1.92386e-04 DD step 228909999 load imb.: force 23.8% Step Time Lambda 228910000 4578200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16521e+03 1.20407e+04 1.57674e+01 5.83156e+01 -8.90213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44984e+04 -1.52018e+04 -1.23442e+05 3.08184e+04 -9.26231e+04 Temperature Pressure (bar) Constr. rmsd 3.01839e+02 -1.81052e+01 1.96095e-04 DD step 228914999 load imb.: force 20.2% Step Time Lambda 228915000 4578300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99882e+03 1.17660e+04 7.68586e+00 7.06837e+01 -8.95496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34952e+04 -1.49691e+04 -1.23171e+05 3.05410e+04 -9.26298e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 -4.23248e+00 2.08442e-04 DD step 228919999 load imb.: force 20.9% Step Time Lambda 228920000 4578400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95304e+03 1.20268e+04 1.56294e+01 5.29366e+01 -8.89531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38692e+04 -1.49854e+04 -1.22759e+05 3.07192e+04 -9.20401e+04 Temperature Pressure (bar) Constr. rmsd 3.00867e+02 4.26237e+01 2.21207e-04 DD step 228924999 load imb.: force 25.4% Step Time Lambda 228925000 4578500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04953e+03 1.19821e+04 1.30381e+01 6.82009e+01 -8.90057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36149e+04 -1.49159e+04 -1.22424e+05 3.04082e+04 -9.20154e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 9.57573e+00 1.94205e-04 DD step 228929999 load imb.: force 20.2% Step Time Lambda 228930000 4578600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15146e+03 1.19221e+04 1.21908e+01 5.48622e+01 -8.90295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46696e+04 -1.51584e+04 -1.23717e+05 3.12481e+04 -9.24689e+04 Temperature Pressure (bar) Constr. rmsd 3.06048e+02 1.36708e+01 1.96105e-04 DD step 228934999 load imb.: force 20.5% Step Time Lambda 228935000 4578700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04600e+03 1.19075e+04 1.48472e+01 5.79178e+01 -8.95915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35834e+04 -1.51988e+04 -1.23347e+05 3.00502e+04 -9.32972e+04 Temperature Pressure (bar) Constr. rmsd 2.94315e+02 -5.77581e+01 1.91963e-04 DD step 228939999 load imb.: force 20.2% Step Time Lambda 228940000 4578800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92593e+03 1.17632e+04 1.30803e+01 5.33394e+01 -8.88805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41284e+04 -1.48551e+04 -1.23108e+05 3.07873e+04 -9.23211e+04 Temperature Pressure (bar) Constr. rmsd 3.01534e+02 8.55407e+01 2.09367e-04 DD step 228944999 load imb.: force 22.2% Step Time Lambda 228945000 4578900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02160e+03 1.20309e+04 2.57828e+01 7.52258e+01 -8.94308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41790e+04 -1.50592e+04 -1.23516e+05 3.01591e+04 -9.33564e+04 Temperature Pressure (bar) Constr. rmsd 2.95382e+02 -4.81640e+01 2.10686e-04 DD step 228949999 load imb.: force 19.8% Step Time Lambda 228950000 4579000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92611e+03 1.19888e+04 1.28421e+01 4.93603e+01 -8.90221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43807e+04 -1.51166e+04 -1.23542e+05 3.07441e+04 -9.27982e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 6.22760e+01 2.02668e-04 DD step 228954999 load imb.: force 25.6% Step Time Lambda 228955000 4579100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90889e+03 1.19872e+04 2.51998e+01 6.39014e+01 -8.94053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41503e+04 -1.50236e+04 -1.23594e+05 3.04070e+04 -9.31870e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 -8.34074e+01 2.10188e-04 DD step 228959999 load imb.: force 20.5% Step Time Lambda 228960000 4579200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97507e+03 1.19422e+04 1.52657e+01 6.00970e+01 -8.88594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42958e+04 -1.50157e+04 -1.23178e+05 3.07854e+04 -9.23929e+04 Temperature Pressure (bar) Constr. rmsd 3.01515e+02 7.89439e+00 1.83940e-04 DD step 228964999 load imb.: force 21.4% Step Time Lambda 228965000 4579300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98041e+03 1.19203e+04 9.27241e+00 5.76537e+01 -8.89025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40006e+04 -1.50225e+04 -1.22958e+05 3.05230e+04 -9.24349e+04 Temperature Pressure (bar) Constr. rmsd 2.98946e+02 -4.69415e+01 2.06720e-04 DD step 228969999 load imb.: force 20.8% Step Time Lambda 228970000 4579400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93460e+03 1.18525e+04 7.02386e+00 7.68997e+01 -8.89438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36751e+04 -1.49343e+04 -1.22682e+05 3.06174e+04 -9.20648e+04 Temperature Pressure (bar) Constr. rmsd 2.99870e+02 6.17587e+01 2.08981e-04 DD step 228974999 load imb.: force 19.5% Step Time Lambda 228975000 4579500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01472e+03 1.17050e+04 2.59076e+01 1.17368e+02 -8.94291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29695e+04 -1.48670e+04 -1.22403e+05 3.08613e+04 -9.15413e+04 Temperature Pressure (bar) Constr. rmsd 3.02259e+02 4.76076e+00 2.09895e-04 DD step 228979999 load imb.: force 23.9% Step Time Lambda 228980000 4579600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84729e+03 1.18729e+04 1.20752e+01 6.21792e+01 -8.88864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41070e+04 -1.49709e+04 -1.23170e+05 3.07514e+04 -9.24185e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 2.18220e+01 1.99113e-04 DD step 228984999 load imb.: force 21.2% Step Time Lambda 228985000 4579700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03731e+03 1.19234e+04 9.17178e+00 7.34116e+01 -8.96502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41639e+04 -1.50819e+04 -1.23853e+05 3.07467e+04 -9.31060e+04 Temperature Pressure (bar) Constr. rmsd 3.01136e+02 4.12814e+01 2.00940e-04 DD step 228989999 load imb.: force 23.6% Step Time Lambda 228990000 4579800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05426e+03 1.21216e+04 1.05366e+01 4.69412e+01 -8.96982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37094e+04 -1.50231e+04 -1.23197e+05 3.07657e+04 -9.24317e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 -7.48197e+00 1.89703e-04 DD step 228994999 load imb.: force 21.4% Step Time Lambda 228995000 4579900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85578e+03 1.20423e+04 2.60990e+01 8.46614e+01 -8.90925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42371e+04 -1.49773e+04 -1.23298e+05 3.03677e+04 -9.29304e+04 Temperature Pressure (bar) Constr. rmsd 2.97424e+02 2.19403e+01 1.97218e-04 DD step 228999999 load imb.: force 22.4% Step Time Lambda 229000000 4580000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20053e+03 1.18393e+04 2.46773e+01 4.15024e+01 -8.93482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41897e+04 -1.48689e+04 -1.23301e+05 3.07665e+04 -9.25343e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 5.72022e+01 1.98910e-04 DD step 229004999 load imb.: force 23.1% Step Time Lambda 229005000 4580100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12273e+03 1.19545e+04 2.37926e+01 7.96622e+01 -8.97620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38297e+04 -1.50555e+04 -1.23466e+05 3.07800e+04 -9.26865e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 3.05505e+01 1.86434e-04 DD step 229009999 load imb.: force 22.2% Step Time Lambda 229010000 4580200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91906e+03 1.18694e+04 3.29633e+01 6.75393e+01 -8.93116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38259e+04 -1.47995e+04 -1.23048e+05 3.02482e+04 -9.27998e+04 Temperature Pressure (bar) Constr. rmsd 2.96254e+02 -5.26255e+01 1.96074e-04 DD step 229014999 load imb.: force 25.0% Step Time Lambda 229015000 4580300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01754e+03 1.18488e+04 1.92023e+01 4.69864e+01 -8.85043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47332e+04 -1.50380e+04 -1.23343e+05 3.04699e+04 -9.28731e+04 Temperature Pressure (bar) Constr. rmsd 2.98425e+02 1.25251e+02 1.98664e-04 DD step 229019999 load imb.: force 19.9% Step Time Lambda 229020000 4580400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23505e+03 1.20200e+04 1.54548e+01 8.98309e+01 -8.97306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41227e+04 -1.50487e+04 -1.23542e+05 3.13927e+04 -9.21490e+04 Temperature Pressure (bar) Constr. rmsd 3.07463e+02 8.05767e+00 2.02697e-04 DD step 229024999 load imb.: force 20.9% Step Time Lambda 229025000 4580500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07002e+03 1.17193e+04 2.48373e+01 5.80266e+01 -8.96675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31059e+04 -1.50076e+04 -1.22909e+05 3.05873e+04 -9.23216e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 2.32530e+00 1.94277e-04 DD step 229029999 load imb.: force 20.3% Step Time Lambda 229030000 4580600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10772e+03 1.17247e+04 1.22978e+01 5.01017e+01 -8.96098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34949e+04 -1.50521e+04 -1.23262e+05 3.04827e+04 -9.27793e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 -8.30644e+01 2.01055e-04 DD step 229034999 load imb.: force 19.8% Step Time Lambda 229035000 4580700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09004e+03 1.18991e+04 1.21068e+01 7.09347e+01 -8.96793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38040e+04 -1.50496e+04 -1.23461e+05 3.04471e+04 -9.30136e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 -4.90675e+01 1.99149e-04 DD step 229039999 load imb.: force 21.1% Step Time Lambda 229040000 4580800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96881e+03 1.18475e+04 1.07969e+01 5.96841e+01 -8.93732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38747e+04 -1.51605e+04 -1.23522e+05 3.07817e+04 -9.27399e+04 Temperature Pressure (bar) Constr. rmsd 3.01480e+02 3.07519e+01 1.89326e-04 DD step 229044999 load imb.: force 21.6% Step Time Lambda 229045000 4580900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09100e+03 1.17941e+04 3.01148e+01 6.18046e+01 -8.94361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35371e+04 -1.50810e+04 -1.23077e+05 3.08766e+04 -9.22006e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 6.65847e+01 2.02098e-04 DD step 229049999 load imb.: force 26.0% Step Time Lambda 229050000 4581000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09570e+03 1.18113e+04 1.01607e+01 5.34980e+01 -8.95393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35365e+04 -1.50062e+04 -1.23111e+05 3.05646e+04 -9.25468e+04 Temperature Pressure (bar) Constr. rmsd 2.99353e+02 -3.06228e+01 1.96218e-04 DD step 229054999 load imb.: force 21.6% Step Time Lambda 229055000 4581100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95270e+03 1.19456e+04 2.56240e+01 3.70824e+01 -8.91316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37800e+04 -1.50165e+04 -1.22967e+05 3.13457e+04 -9.16214e+04 Temperature Pressure (bar) Constr. rmsd 3.07003e+02 -2.89120e+01 1.95451e-04 DD step 229059999 load imb.: force 21.5% Step Time Lambda 229060000 4581200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07605e+03 1.20027e+04 1.93567e+01 4.84023e+01 -8.90924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42475e+04 -1.49899e+04 -1.23183e+05 3.04773e+04 -9.27060e+04 Temperature Pressure (bar) Constr. rmsd 2.98498e+02 2.58922e+01 2.00856e-04 DD step 229064999 load imb.: force 19.5% Step Time Lambda 229065000 4581300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03937e+03 1.17873e+04 2.30351e+01 5.69470e+01 -8.90884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38380e+04 -1.49222e+04 -1.22942e+05 3.06830e+04 -9.22590e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -1.51096e+01 2.05588e-04 DD step 229069999 load imb.: force 22.5% Step Time Lambda 229070000 4581400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97733e+03 1.18734e+04 1.59914e+01 5.42253e+01 -8.96779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38551e+04 -1.51379e+04 -1.23750e+05 3.05794e+04 -9.31707e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 2.90126e+01 2.00097e-04 DD step 229074999 load imb.: force 21.4% Step Time Lambda 229075000 4581500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27361e+03 1.18674e+04 2.82965e+01 6.58820e+01 -8.96640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43677e+04 -1.49881e+04 -1.23785e+05 3.07101e+04 -9.30745e+04 Temperature Pressure (bar) Constr. rmsd 3.00778e+02 1.42135e+01 1.99183e-04 DD step 229079999 load imb.: force 23.2% Step Time Lambda 229080000 4581600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07074e+03 1.17821e+04 1.02252e+01 7.35553e+01 -8.92559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40522e+04 -1.48828e+04 -1.23254e+05 3.04186e+04 -9.28356e+04 Temperature Pressure (bar) Constr. rmsd 2.97923e+02 3.20122e+01 1.89514e-04 DD step 229084999 load imb.: force 23.2% Step Time Lambda 229085000 4581700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92933e+03 1.17540e+04 1.46686e+01 4.28669e+01 -8.90432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38523e+04 -1.48985e+04 -1.23053e+05 3.04587e+04 -9.25944e+04 Temperature Pressure (bar) Constr. rmsd 2.98316e+02 9.94400e+01 1.92712e-04 DD step 229089999 load imb.: force 23.9% Step Time Lambda 229090000 4581800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20862e+03 1.19538e+04 1.12039e+01 6.61718e+01 -8.86894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43446e+04 -1.51764e+04 -1.22971e+05 3.10232e+04 -9.19474e+04 Temperature Pressure (bar) Constr. rmsd 3.03844e+02 -4.98719e+01 1.98206e-04 DD step 229094999 load imb.: force 23.3% Step Time Lambda 229095000 4581900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86862e+03 1.20583e+04 1.24958e+01 4.66260e+01 -8.88412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44448e+04 -1.50712e+04 -1.23371e+05 3.09701e+04 -9.24010e+04 Temperature Pressure (bar) Constr. rmsd 3.03325e+02 7.02717e+01 1.90100e-04 DD step 229099999 load imb.: force 21.0% Step Time Lambda 229100000 4582000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99350e+03 1.19226e+04 2.06446e+01 6.19387e+01 -8.94567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41661e+04 -1.50270e+04 -1.23651e+05 3.03017e+04 -9.33495e+04 Temperature Pressure (bar) Constr. rmsd 2.96778e+02 7.55170e+01 1.96318e-04 DD step 229104999 load imb.: force 23.7% Step Time Lambda 229105000 4582100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90473e+03 1.21944e+04 1.51192e+01 5.34190e+01 -8.93981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38748e+04 -1.50866e+04 -1.23192e+05 3.06758e+04 -9.25160e+04 Temperature Pressure (bar) Constr. rmsd 3.00442e+02 -1.59631e+01 2.01700e-04 DD step 229109999 load imb.: force 22.4% Step Time Lambda 229110000 4582200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15469e+03 1.17201e+04 3.69753e+01 7.48687e+01 -8.87667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32949e+04 -1.49822e+04 -1.22057e+05 3.04994e+04 -9.15577e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 3.12116e+01 1.88928e-04 DD step 229114999 load imb.: force 22.2% Step Time Lambda 229115000 4582300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19076e+03 1.20412e+04 2.24833e+01 4.97736e+01 -8.93998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45842e+04 -1.51540e+04 -1.23834e+05 3.01107e+04 -9.37232e+04 Temperature Pressure (bar) Constr. rmsd 2.94907e+02 6.16480e+01 1.94710e-04 DD step 229119999 load imb.: force 21.9% Step Time Lambda 229120000 4582400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03165e+03 1.18959e+04 1.46805e+01 4.06467e+01 -8.90038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39385e+04 -1.50192e+04 -1.22979e+05 3.11638e+04 -9.18148e+04 Temperature Pressure (bar) Constr. rmsd 3.05222e+02 -1.11336e+01 1.94442e-04 DD step 229124999 load imb.: force 21.7% Step Time Lambda 229125000 4582500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93489e+03 1.19703e+04 9.38947e+00 4.80963e+01 -8.93646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40427e+04 -1.50290e+04 -1.23474e+05 3.04437e+04 -9.30298e+04 Temperature Pressure (bar) Constr. rmsd 2.98169e+02 -7.72820e+01 1.92936e-04 DD step 229129999 load imb.: force 23.2% Step Time Lambda 229130000 4582600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42951e+03 1.18745e+04 1.50774e+01 5.49188e+01 -8.95351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39020e+04 -1.50034e+04 -1.23067e+05 3.00633e+04 -9.30032e+04 Temperature Pressure (bar) Constr. rmsd 2.94444e+02 1.67245e+01 2.04437e-04 DD step 229134999 load imb.: force 23.6% Step Time Lambda 229135000 4582700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15512e+03 1.19671e+04 1.04796e+01 5.74765e+01 -8.93724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38608e+04 -1.51040e+04 -1.23147e+05 3.11412e+04 -9.20058e+04 Temperature Pressure (bar) Constr. rmsd 3.05000e+02 1.09477e+01 2.06830e-04 DD step 229139999 load imb.: force 23.7% Step Time Lambda 229140000 4582800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25626e+03 1.20592e+04 1.30421e+01 5.86668e+01 -8.96976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36666e+04 -1.51529e+04 -1.23130e+05 3.05893e+04 -9.25406e+04 Temperature Pressure (bar) Constr. rmsd 2.99595e+02 1.99589e+01 1.96417e-04 DD step 229144999 load imb.: force 20.9% Step Time Lambda 229145000 4582900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92839e+03 1.18175e+04 3.98392e+01 6.64488e+01 -8.93798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38164e+04 -1.49734e+04 -1.23317e+05 3.10767e+04 -9.22408e+04 Temperature Pressure (bar) Constr. rmsd 3.04368e+02 -9.61714e+01 2.04015e-04 DD step 229149999 load imb.: force 20.9% Step Time Lambda 229150000 4583000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02859e+03 1.20007e+04 1.37954e+01 4.10521e+01 -8.94675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38190e+04 -1.51043e+04 -1.23307e+05 3.06655e+04 -9.26412e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 -6.26068e+00 1.87718e-04 DD step 229154999 load imb.: force 19.2% Step Time Lambda 229155000 4583100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19009e+03 1.18770e+04 2.99851e+01 4.71065e+01 -8.93598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39983e+04 -1.50584e+04 -1.23272e+05 3.04973e+04 -9.27751e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 -9.27058e+00 1.93577e-04 DD step 229159999 load imb.: force 25.8% Step Time Lambda 229160000 4583200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00518e+03 1.17519e+04 1.62116e+01 4.34190e+01 -8.87788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38037e+04 -1.50674e+04 -1.22833e+05 3.03861e+04 -9.24471e+04 Temperature Pressure (bar) Constr. rmsd 2.97604e+02 7.67444e+01 1.99516e-04 Writing checkpoint, step 229160415 at Wed Apr 8 23:22:38 2015 DD step 229164999 load imb.: force 21.3% Step Time Lambda 229165000 4583300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11250e+03 1.17464e+04 1.06249e+01 3.60850e+01 -8.98367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34349e+04 -1.49660e+04 -1.23332e+05 3.09593e+04 -9.23728e+04 Temperature Pressure (bar) Constr. rmsd 3.03219e+02 -2.07888e+01 1.99790e-04 DD step 229169999 load imb.: force 22.5% Step Time Lambda 229170000 4583400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12358e+03 1.21025e+04 1.61605e+01 7.57158e+01 -8.98308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45363e+04 -1.51020e+04 -1.24151e+05 3.03321e+04 -9.38190e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 -1.43817e+01 1.92653e-04 DD step 229174999 load imb.: force 25.5% Step Time Lambda 229175000 4583500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04984e+03 1.20379e+04 1.91869e+01 5.73546e+01 -8.90441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45677e+04 -1.50463e+04 -1.23494e+05 3.06084e+04 -9.28854e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 2.74763e+01 1.82904e-04 DD step 229179999 load imb.: force 20.6% Step Time Lambda 229180000 4583600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84711e+03 1.19390e+04 1.48717e+01 5.69898e+01 -8.89516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39973e+04 -1.49635e+04 -1.23054e+05 3.04596e+04 -9.25949e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 -2.11735e+00 2.04901e-04 DD step 229184999 load imb.: force 21.9% Step Time Lambda 229185000 4583700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16151e+03 1.21142e+04 2.56721e+01 4.74069e+01 -8.94194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38734e+04 -1.51374e+04 -1.23081e+05 3.07752e+04 -9.23062e+04 Temperature Pressure (bar) Constr. rmsd 3.01416e+02 -6.93111e+01 2.10034e-04 DD step 229189999 load imb.: force 24.6% Step Time Lambda 229190000 4583800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93905e+03 1.18439e+04 7.73885e+00 4.49485e+01 -8.97264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30514e+04 -1.48671e+04 -1.22809e+05 3.07364e+04 -9.20729e+04 Temperature Pressure (bar) Constr. rmsd 3.01035e+02 2.06695e+01 2.04539e-04 DD step 229194999 load imb.: force 21.7% Step Time Lambda 229195000 4583900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09066e+03 1.19821e+04 1.50589e+01 6.36124e+01 -8.90987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37362e+04 -1.50311e+04 -1.22715e+05 3.11938e+04 -9.15208e+04 Temperature Pressure (bar) Constr. rmsd 3.05515e+02 -4.93822e+01 1.99975e-04 DD step 229199999 load imb.: force 21.2% Step Time Lambda 229200000 4584000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08025e+03 1.21695e+04 8.90075e+00 4.93369e+01 -8.90026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.51795e+04 -1.22966e+05 3.07242e+04 -9.22415e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 2.05859e+00 2.00613e-04 DD step 229204999 load imb.: force 22.7% Step Time Lambda 229205000 4584100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09818e+03 1.20636e+04 1.35352e+01 5.02189e+01 -8.88681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40568e+04 -1.51587e+04 -1.22858e+05 3.03232e+04 -9.25348e+04 Temperature Pressure (bar) Constr. rmsd 2.96989e+02 -2.66867e+01 1.98560e-04 DD step 229209999 load imb.: force 24.2% Step Time Lambda 229210000 4584200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91472e+03 1.19211e+04 1.88831e+01 7.35176e+01 -8.93494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43031e+04 -1.50200e+04 -1.23744e+05 3.05502e+04 -9.31941e+04 Temperature Pressure (bar) Constr. rmsd 2.99212e+02 -5.55673e+00 2.02300e-04 DD step 229214999 load imb.: force 22.1% Step Time Lambda 229215000 4584300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97269e+03 1.17740e+04 1.15131e+01 3.83894e+01 -8.91379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37423e+04 -1.49067e+04 -1.22990e+05 3.05356e+04 -9.24548e+04 Temperature Pressure (bar) Constr. rmsd 2.99069e+02 1.37440e+01 2.01042e-04 DD step 229219999 load imb.: force 19.6% Step Time Lambda 229220000 4584400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93403e+03 1.19352e+04 2.56798e+01 8.42169e+01 -8.97851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34970e+04 -1.50112e+04 -1.23314e+05 3.05099e+04 -9.28042e+04 Temperature Pressure (bar) Constr. rmsd 2.98818e+02 -8.64560e+01 1.95464e-04 DD step 229224999 load imb.: force 21.1% Step Time Lambda 229225000 4584500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01945e+03 1.17513e+04 1.10443e+01 4.67299e+01 -8.88150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34793e+04 -1.48562e+04 -1.22322e+05 3.08226e+04 -9.14995e+04 Temperature Pressure (bar) Constr. rmsd 3.01880e+02 7.41956e+01 2.02598e-04 DD step 229229999 load imb.: force 21.8% Step Time Lambda 229230000 4584600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99299e+03 1.18346e+04 8.29614e+00 4.41643e+01 -8.86178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37692e+04 -1.49193e+04 -1.22426e+05 3.02974e+04 -9.21289e+04 Temperature Pressure (bar) Constr. rmsd 2.96736e+02 -3.65310e+00 1.87367e-04 DD step 229234999 load imb.: force 22.0% Step Time Lambda 229235000 4584700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92382e+03 1.16869e+04 1.11398e+01 6.21775e+01 -8.93426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32130e+04 -1.50013e+04 -1.22873e+05 3.06914e+04 -9.21816e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 5.40238e+01 1.98604e-04 DD step 229239999 load imb.: force 18.5% Step Time Lambda 229240000 4584800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17583e+03 1.17616e+04 1.55851e+01 4.55004e+01 -8.88419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37867e+04 -1.49683e+04 -1.22598e+05 3.09465e+04 -9.16519e+04 Temperature Pressure (bar) Constr. rmsd 3.03094e+02 4.58498e+01 1.98575e-04 DD step 229244999 load imb.: force 22.4% Step Time Lambda 229245000 4584900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97790e+03 1.18618e+04 1.32617e+01 6.22380e+01 -8.92241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33056e+04 -1.49296e+04 -1.22544e+05 3.05818e+04 -9.19623e+04 Temperature Pressure (bar) Constr. rmsd 2.99522e+02 3.37789e+01 1.89957e-04 DD step 229249999 load imb.: force 26.3% Step Time Lambda 229250000 4585000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23461e+03 1.17649e+04 1.97259e+01 4.69934e+01 -8.92754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34427e+04 -1.49206e+04 -1.22572e+05 3.11083e+04 -9.14642e+04 Temperature Pressure (bar) Constr. rmsd 3.04678e+02 2.73826e+01 2.05429e-04 DD step 229254999 load imb.: force 24.2% Step Time Lambda 229255000 4585100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95009e+03 1.17136e+04 9.74535e+00 5.74924e+01 -8.91369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35788e+04 -1.49872e+04 -1.22972e+05 3.02549e+04 -9.27171e+04 Temperature Pressure (bar) Constr. rmsd 2.96320e+02 -9.01053e+01 1.83788e-04 DD step 229259999 load imb.: force 23.6% Step Time Lambda 229260000 4585200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01286e+03 1.18768e+04 1.19773e+01 4.86470e+01 -8.94325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33469e+04 -1.49219e+04 -1.22751e+05 3.06679e+04 -9.20831e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 -2.71700e+01 2.07955e-04 DD step 229264999 load imb.: force 23.1% Step Time Lambda 229265000 4585300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21689e+03 1.19835e+04 1.23564e+01 5.72053e+01 -8.94055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41630e+04 -1.51892e+04 -1.23488e+05 3.05640e+04 -9.29236e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 5.69572e+01 1.96382e-04 DD step 229269999 load imb.: force 23.6% Step Time Lambda 229270000 4585400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04533e+03 1.18141e+04 1.82148e+01 7.46678e+01 -8.93934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34150e+04 -1.49883e+04 -1.22844e+05 3.09520e+04 -9.18923e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 6.38817e+01 1.96052e-04 DD step 229274999 load imb.: force 22.3% Step Time Lambda 229275000 4585500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94067e+03 1.19289e+04 1.60801e+01 4.09238e+01 -8.90041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41808e+04 -1.51477e+04 -1.23406e+05 3.06364e+04 -9.27696e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 5.67072e+00 1.97456e-04 DD step 229279999 load imb.: force 20.9% Step Time Lambda 229280000 4585600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11220e+03 1.19963e+04 2.75381e+01 7.22654e+01 -8.94248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38379e+04 -1.49327e+04 -1.22987e+05 3.05301e+04 -9.24570e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 1.34927e+02 1.85202e-04 DD step 229284999 load imb.: force 21.7% Step Time Lambda 229285000 4585700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03330e+03 1.19733e+04 2.04226e+01 5.48075e+01 -8.92908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40793e+04 -1.49890e+04 -1.23277e+05 3.02275e+04 -9.30498e+04 Temperature Pressure (bar) Constr. rmsd 2.96052e+02 8.07220e+01 2.04347e-04 DD step 229289999 load imb.: force 20.7% Step Time Lambda 229290000 4585800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26702e+03 1.20520e+04 3.27160e+01 6.86700e+01 -8.94453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42405e+04 -1.51023e+04 -1.23368e+05 3.08232e+04 -9.25446e+04 Temperature Pressure (bar) Constr. rmsd 3.01886e+02 6.62821e+01 1.95263e-04 DD step 229294999 load imb.: force 19.3% Step Time Lambda 229295000 4585900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07203e+03 1.19352e+04 2.08738e+01 4.96112e+01 -8.92844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36354e+04 -1.49696e+04 -1.22812e+05 3.04935e+04 -9.23182e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -4.96423e+01 1.94614e-04 DD step 229299999 load imb.: force 23.0% Step Time Lambda 229300000 4586000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10712e+03 1.16891e+04 2.22187e+01 5.96804e+01 -8.96353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.26292e+04 -1.48654e+04 -1.22252e+05 3.08115e+04 -9.14404e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 -4.15646e+01 2.00044e-04 DD step 229304999 load imb.: force 23.1% Step Time Lambda 229305000 4586100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17791e+03 1.16774e+04 2.21002e+01 4.24108e+01 -8.94515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37015e+04 -1.49880e+04 -1.23221e+05 3.06551e+04 -9.25660e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -3.08581e+01 2.01975e-04 DD step 229309999 load imb.: force 21.2% Step Time Lambda 229310000 4586200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08353e+03 1.19602e+04 1.12511e+01 6.95431e+01 -8.94238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42463e+04 -1.51243e+04 -1.23670e+05 3.13387e+04 -9.23311e+04 Temperature Pressure (bar) Constr. rmsd 3.06935e+02 2.00568e+01 2.05270e-04 DD step 229314999 load imb.: force 22.7% Step Time Lambda 229315000 4586300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25522e+03 1.19484e+04 1.12560e+01 5.53824e+01 -8.88374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44924e+04 -1.51863e+04 -1.23246e+05 3.05888e+04 -9.26571e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 -3.08575e+01 1.95392e-04 DD step 229319999 load imb.: force 21.1% Step Time Lambda 229320000 4586400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11949e+03 1.18609e+04 1.93639e+01 6.61712e+01 -8.89486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41136e+04 -1.49923e+04 -1.22989e+05 3.01991e+04 -9.27896e+04 Temperature Pressure (bar) Constr. rmsd 2.95774e+02 6.51821e+01 1.89870e-04 DD step 229324999 load imb.: force 21.1% Step Time Lambda 229325000 4586500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95685e+03 1.18962e+04 1.67177e+01 4.33181e+01 -8.90918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34796e+04 -1.48994e+04 -1.22558e+05 3.07308e+04 -9.18270e+04 Temperature Pressure (bar) Constr. rmsd 3.00981e+02 -1.22999e+02 2.04611e-04 DD step 229329999 load imb.: force 19.7% Step Time Lambda 229330000 4586600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27782e+03 1.22348e+04 2.40792e+01 6.09826e+01 -8.92434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43862e+04 -1.52969e+04 -1.23329e+05 3.08061e+04 -9.25228e+04 Temperature Pressure (bar) Constr. rmsd 3.01718e+02 4.20618e+01 1.94723e-04 DD step 229334999 load imb.: force 19.9% Step Time Lambda 229335000 4586700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10129e+03 1.18888e+04 1.10285e+01 5.63149e+01 -8.85945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43028e+04 -1.49959e+04 -1.22836e+05 3.03512e+04 -9.24845e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 -8.33285e+01 1.97857e-04 DD step 229339999 load imb.: force 22.2% Step Time Lambda 229340000 4586800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07297e+03 1.17444e+04 1.08113e+01 6.18893e+01 -8.94184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37791e+04 -1.48476e+04 -1.23155e+05 3.03709e+04 -9.27842e+04 Temperature Pressure (bar) Constr. rmsd 2.97456e+02 1.21697e+01 1.95756e-04 DD step 229344999 load imb.: force 20.8% Step Time Lambda 229345000 4586900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07272e+03 1.19499e+04 3.21837e+01 8.00361e+01 -8.93939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38402e+04 -1.49738e+04 -1.23073e+05 3.05308e+04 -9.25422e+04 Temperature Pressure (bar) Constr. rmsd 2.99022e+02 9.82652e+01 1.95393e-04 DD step 229349999 load imb.: force 22.0% Step Time Lambda 229350000 4587000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78035e+03 1.19504e+04 1.84353e+01 6.30219e+01 -8.87315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46424e+04 -1.50406e+04 -1.23602e+05 3.09299e+04 -9.26723e+04 Temperature Pressure (bar) Constr. rmsd 3.02931e+02 1.36253e+02 1.96982e-04 DD step 229354999 load imb.: force 23.7% Step Time Lambda 229355000 4587100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95114e+03 1.18836e+04 1.44542e+01 7.63944e+01 -8.96378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40372e+04 -1.51058e+04 -1.23855e+05 3.05500e+04 -9.33052e+04 Temperature Pressure (bar) Constr. rmsd 2.99210e+02 9.01077e+01 1.92268e-04 DD step 229359999 load imb.: force 21.8% Step Time Lambda 229360000 4587200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96416e+03 1.18595e+04 8.75382e+00 5.99575e+01 -8.96830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38432e+04 -1.48276e+04 -1.23461e+05 3.04291e+04 -9.30323e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 9.03686e+01 1.99484e-04 DD step 229364999 load imb.: force 21.3% Step Time Lambda 229365000 4587300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19636e+03 1.18650e+04 1.47327e+01 5.10239e+01 -8.95142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36207e+04 -1.49625e+04 -1.22970e+05 3.03334e+04 -9.26369e+04 Temperature Pressure (bar) Constr. rmsd 2.97088e+02 -7.00569e+01 2.04552e-04 DD step 229369999 load imb.: force 21.2% Step Time Lambda 229370000 4587400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17762e+03 1.21119e+04 2.11640e+01 4.23124e+01 -8.90045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38689e+04 -1.52292e+04 -1.22750e+05 3.09919e+04 -9.17578e+04 Temperature Pressure (bar) Constr. rmsd 3.03538e+02 2.61066e+01 1.98323e-04 DD step 229374999 load imb.: force 22.4% Step Time Lambda 229375000 4587500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01331e+03 1.18499e+04 8.86665e+00 6.47834e+01 -8.84835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42540e+04 -1.49499e+04 -1.22751e+05 3.11909e+04 -9.15596e+04 Temperature Pressure (bar) Constr. rmsd 3.05488e+02 1.06299e+01 2.04069e-04 DD step 229379999 load imb.: force 22.7% Step Time Lambda 229380000 4587600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77562e+03 1.20223e+04 2.82762e+01 3.33697e+01 -8.86678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42224e+04 -1.50316e+04 -1.23062e+05 3.07962e+04 -9.22661e+04 Temperature Pressure (bar) Constr. rmsd 3.01621e+02 -2.72292e+01 1.97543e-04 DD step 229384999 load imb.: force 22.6% Step Time Lambda 229385000 4587700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94060e+03 1.18771e+04 1.01215e+01 6.47861e+01 -8.97315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34570e+04 -1.48393e+04 -1.23135e+05 3.10319e+04 -9.21032e+04 Temperature Pressure (bar) Constr. rmsd 3.03930e+02 -9.27878e+01 1.87665e-04 DD step 229389999 load imb.: force 19.3% Step Time Lambda 229390000 4587800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00286e+03 1.18077e+04 1.94346e+01 7.65498e+01 -8.92285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39828e+04 -1.48908e+04 -1.23196e+05 3.06323e+04 -9.25634e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 8.25449e+01 2.00032e-04 DD step 229394999 load imb.: force 24.0% Step Time Lambda 229395000 4587900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17888e+03 1.19967e+04 1.26131e+01 4.58441e+01 -8.88877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46213e+04 -1.52191e+04 -1.23494e+05 3.04518e+04 -9.30422e+04 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 8.58940e+01 2.00122e-04 DD step 229399999 load imb.: force 21.7% Step Time Lambda 229400000 4588000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00351e+03 1.18531e+04 1.45801e+01 6.43377e+01 -8.93345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43683e+04 -1.51448e+04 -1.23912e+05 3.00199e+04 -9.38922e+04 Temperature Pressure (bar) Constr. rmsd 2.94019e+02 1.50624e+01 1.93674e-04 DD step 229404999 load imb.: force 20.7% Step Time Lambda 229405000 4588100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98719e+03 1.18963e+04 1.86943e+01 5.35352e+01 -8.94140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39638e+04 -1.51349e+04 -1.23557e+05 3.11084e+04 -9.24485e+04 Temperature Pressure (bar) Constr. rmsd 3.04679e+02 -4.97816e+01 2.06105e-04 DD step 229409999 load imb.: force 21.2% Step Time Lambda 229410000 4588200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99123e+03 1.19699e+04 1.43783e+01 4.73218e+01 -8.88682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37678e+04 -1.50303e+04 -1.22643e+05 3.08409e+04 -9.18025e+04 Temperature Pressure (bar) Constr. rmsd 3.02059e+02 1.71420e+01 2.06130e-04 DD step 229414999 load imb.: force 20.9% Step Time Lambda 229415000 4588300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22632e+03 1.18813e+04 2.09302e+01 4.21093e+01 -8.95346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39606e+04 -1.50410e+04 -1.23366e+05 3.06958e+04 -9.26699e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 8.35086e+01 2.03863e-04 DD step 229419999 load imb.: force 21.7% Step Time Lambda 229420000 4588400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13168e+03 1.19510e+04 1.01335e+01 5.64670e+01 -8.88701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37441e+04 -1.49619e+04 -1.22427e+05 3.08304e+04 -9.15964e+04 Temperature Pressure (bar) Constr. rmsd 3.01957e+02 -2.97156e+01 1.87316e-04 DD step 229424999 load imb.: force 24.5% Step Time Lambda 229425000 4588500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12052e+03 1.18802e+04 1.52269e+01 5.32223e+01 -8.93689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38588e+04 -1.50416e+04 -1.23200e+05 3.06559e+04 -9.25442e+04 Temperature Pressure (bar) Constr. rmsd 3.00247e+02 -2.22210e+01 2.00028e-04 DD step 229429999 load imb.: force 21.5% Step Time Lambda 229430000 4588600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95423e+03 1.20649e+04 1.29201e+01 6.74168e+01 -8.89704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41922e+04 -1.51102e+04 -1.23173e+05 3.08433e+04 -9.23301e+04 Temperature Pressure (bar) Constr. rmsd 3.02082e+02 4.55241e+01 1.93722e-04 DD step 229434999 load imb.: force 20.3% Step Time Lambda 229435000 4588700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16166e+03 1.21847e+04 1.25495e+01 4.91523e+01 -8.90002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38691e+04 -1.50886e+04 -1.22550e+05 3.06909e+04 -9.18589e+04 Temperature Pressure (bar) Constr. rmsd 3.00590e+02 5.01233e+01 1.89775e-04 DD step 229439999 load imb.: force 20.6% Step Time Lambda 229440000 4588800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06463e+03 1.19351e+04 1.11916e+01 5.59791e+01 -8.87845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39735e+04 -1.51263e+04 -1.22817e+05 3.02883e+04 -9.25291e+04 Temperature Pressure (bar) Constr. rmsd 2.96647e+02 2.35656e+01 1.98669e-04 DD step 229444999 load imb.: force 25.4% Step Time Lambda 229445000 4588900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97762e+03 1.18537e+04 2.68676e+01 5.61676e+01 -9.02205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37586e+04 -1.50298e+04 -1.24094e+05 3.04430e+04 -9.36515e+04 Temperature Pressure (bar) Constr. rmsd 2.98162e+02 -2.78580e+01 1.95092e-04 DD step 229449999 load imb.: force 20.5% Step Time Lambda 229450000 4589000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04368e+03 1.17138e+04 2.10023e+01 5.64547e+01 -8.95675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35298e+04 -1.48768e+04 -1.23139e+05 3.05966e+04 -9.25425e+04 Temperature Pressure (bar) Constr. rmsd 2.99666e+02 4.96353e+01 1.83897e-04 DD step 229454999 load imb.: force 21.2% Step Time Lambda 229455000 4589100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95807e+03 1.19057e+04 1.26945e+01 6.05231e+01 -8.94474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36252e+04 -1.50702e+04 -1.23206e+05 3.07157e+04 -9.24901e+04 Temperature Pressure (bar) Constr. rmsd 3.00833e+02 -3.14476e+01 2.08775e-04 DD step 229459999 load imb.: force 21.1% Step Time Lambda 229460000 4589200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99167e+03 1.18579e+04 1.25193e+01 4.41493e+01 -8.89733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38356e+04 -1.48820e+04 -1.22785e+05 3.08623e+04 -9.19225e+04 Temperature Pressure (bar) Constr. rmsd 3.02269e+02 -4.44783e+00 2.04891e-04 DD step 229464999 load imb.: force 20.9% Step Time Lambda 229465000 4589300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98419e+03 1.18268e+04 2.14545e+01 5.20723e+01 -8.87734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42587e+04 -1.49547e+04 -1.23102e+05 3.06493e+04 -9.24531e+04 Temperature Pressure (bar) Constr. rmsd 3.00182e+02 5.00651e+01 1.87193e-04 DD step 229469999 load imb.: force 22.2% Step Time Lambda 229470000 4589400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16902e+03 1.19251e+04 1.75895e+01 5.56852e+01 -8.94501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38724e+04 -1.50526e+04 -1.23208e+05 3.02350e+04 -9.29727e+04 Temperature Pressure (bar) Constr. rmsd 2.96125e+02 -3.20328e+01 1.95580e-04 DD step 229474999 load imb.: force 21.6% Step Time Lambda 229475000 4589500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14534e+03 1.20364e+04 2.94029e+01 7.61786e+01 -8.95399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36061e+04 -1.51565e+04 -1.23015e+05 3.08698e+04 -9.21454e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 -1.09285e+01 2.06380e-04 DD step 229479999 load imb.: force 25.9% Step Time Lambda 229480000 4589600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12411e+03 1.19248e+04 2.39482e+01 6.85249e+01 -8.92168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.50503e+04 -1.23428e+05 3.05038e+04 -9.29242e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 1.19939e+01 1.94301e-04 DD step 229484999 load imb.: force 18.6% Step Time Lambda 229485000 4589700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24400e+03 1.17490e+04 1.89938e+01 6.76526e+01 -9.00273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36224e+04 -1.48993e+04 -1.23469e+05 3.05300e+04 -9.29393e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 5.46688e+01 1.85735e-04 DD step 229489999 load imb.: force 24.9% Step Time Lambda 229490000 4589800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18881e+03 1.19844e+04 1.59592e+01 5.03016e+01 -8.93732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39327e+04 -1.50808e+04 -1.23147e+05 3.10345e+04 -9.21127e+04 Temperature Pressure (bar) Constr. rmsd 3.03955e+02 -5.16963e+01 1.91747e-04 DD step 229494999 load imb.: force 20.5% Step Time Lambda 229495000 4589900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96726e+03 1.18175e+04 1.43979e+01 6.08237e+01 -8.88660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40491e+04 -1.50146e+04 -1.23070e+05 3.01600e+04 -9.29097e+04 Temperature Pressure (bar) Constr. rmsd 2.95390e+02 -4.43279e+01 1.93500e-04 DD step 229499999 load imb.: force 17.9% Step Time Lambda 229500000 4590000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16660e+03 1.17280e+04 1.71709e+01 7.79415e+01 -8.92300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38968e+04 -1.49696e+04 -1.23107e+05 3.07771e+04 -9.23296e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 9.13908e+00 2.06434e-04 DD step 229504999 load imb.: force 22.8% Step Time Lambda 229505000 4590100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22407e+03 1.19958e+04 2.41028e+01 5.08485e+01 -8.93775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44170e+04 -1.51434e+04 -1.23643e+05 3.05273e+04 -9.31158e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 6.25025e+01 1.98038e-04 DD step 229509999 load imb.: force 19.1% Step Time Lambda 229510000 4590200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90290e+03 1.19047e+04 1.19209e+01 5.40973e+01 -8.90440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39834e+04 -1.50269e+04 -1.23181e+05 3.10549e+04 -9.21258e+04 Temperature Pressure (bar) Constr. rmsd 3.04155e+02 -2.79841e+01 2.05655e-04 DD step 229514999 load imb.: force 21.5% Step Time Lambda 229515000 4590300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06260e+03 1.16940e+04 1.04336e+01 6.57336e+01 -8.95929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42270e+04 -1.49570e+04 -1.23944e+05 3.08271e+04 -9.31171e+04 Temperature Pressure (bar) Constr. rmsd 3.01924e+02 6.02457e+01 2.05071e-04 DD step 229519999 load imb.: force 23.4% Step Time Lambda 229520000 4590400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21687e+03 1.18051e+04 6.25332e+00 5.30411e+01 -8.91496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40634e+04 -1.49454e+04 -1.23077e+05 3.08408e+04 -9.22363e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 6.78262e+01 2.05276e-04 DD step 229524999 load imb.: force 21.0% Step Time Lambda 229525000 4590500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05011e+03 1.18824e+04 2.03114e+01 4.61722e+01 -8.92974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38700e+04 -1.49999e+04 -1.23168e+05 3.05717e+04 -9.25966e+04 Temperature Pressure (bar) Constr. rmsd 2.99423e+02 -4.67363e+01 1.99144e-04 DD step 229529999 load imb.: force 21.4% Step Time Lambda 229530000 4590600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08654e+03 1.18038e+04 2.77859e+01 7.83131e+01 -8.96482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35448e+04 -1.48991e+04 -1.23096e+05 3.04596e+04 -9.26360e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 1.77839e+01 1.91451e-04 DD step 229534999 load imb.: force 21.4% Step Time Lambda 229535000 4590700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17129e+03 1.19420e+04 2.37983e+01 5.91408e+01 -8.96967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38049e+04 -1.50755e+04 -1.23381e+05 3.10610e+04 -9.23200e+04 Temperature Pressure (bar) Constr. rmsd 3.04214e+02 -8.74156e+01 2.01523e-04 DD step 229539999 load imb.: force 22.3% Step Time Lambda 229540000 4590800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08805e+03 1.17617e+04 1.91896e+01 9.63238e+01 -8.94915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39108e+04 -1.50819e+04 -1.23519e+05 3.04238e+04 -9.30952e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 6.75038e+01 1.93233e-04 DD step 229544999 load imb.: force 20.6% Step Time Lambda 229545000 4590900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96768e+03 1.19434e+04 1.54218e+01 4.81677e+01 -8.88555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35834e+04 -1.49599e+04 -1.22424e+05 3.01636e+04 -9.22606e+04 Temperature Pressure (bar) Constr. rmsd 2.95425e+02 4.15625e+01 1.97224e-04 DD step 229549999 load imb.: force 20.6% Step Time Lambda 229550000 4591000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16545e+03 1.18696e+04 1.72009e+01 5.89820e+01 -8.91732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46152e+04 -1.51556e+04 -1.23833e+05 3.08421e+04 -9.29907e+04 Temperature Pressure (bar) Constr. rmsd 3.02071e+02 1.23530e+02 1.87111e-04 DD step 229554999 load imb.: force 24.8% Step Time Lambda 229555000 4591100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99401e+03 1.19416e+04 2.93362e+01 7.40481e+01 -8.93578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38690e+04 -1.49732e+04 -1.23161e+05 3.03131e+04 -9.28480e+04 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 -1.97091e+01 1.92339e-04 DD step 229559999 load imb.: force 20.9% Step Time Lambda 229560000 4591200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27240e+03 1.19209e+04 6.11878e+00 5.88185e+01 -8.93187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35273e+04 -1.50481e+04 -1.22636e+05 3.09550e+04 -9.16809e+04 Temperature Pressure (bar) Constr. rmsd 3.03176e+02 -3.07364e+01 1.99715e-04 DD step 229564999 load imb.: force 21.5% Step Time Lambda 229565000 4591300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17062e+03 1.16596e+04 1.72645e+01 6.66201e+01 -8.91960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37140e+04 -1.49778e+04 -1.22974e+05 3.03459e+04 -9.26279e+04 Temperature Pressure (bar) Constr. rmsd 2.97211e+02 -8.42491e+01 2.04446e-04 DD step 229569999 load imb.: force 23.9% Step Time Lambda 229570000 4591400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91337e+03 1.18812e+04 1.95557e+01 4.87810e+01 -8.93120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43562e+04 -1.49634e+04 -1.23769e+05 3.07723e+04 -9.29964e+04 Temperature Pressure (bar) Constr. rmsd 3.01387e+02 -4.06093e+01 1.94448e-04 DD step 229574999 load imb.: force 19.2% Step Time Lambda 229575000 4591500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30669e+03 1.18096e+04 8.46007e+00 4.76740e+01 -8.95022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37717e+04 -1.50854e+04 -1.23187e+05 3.08106e+04 -9.23763e+04 Temperature Pressure (bar) Constr. rmsd 3.01762e+02 1.48283e+00 1.98671e-04 DD step 229579999 load imb.: force 19.9% Step Time Lambda 229580000 4591600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11178e+03 1.20579e+04 1.89513e+01 5.69751e+01 -8.98014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39743e+04 -1.50148e+04 -1.23545e+05 3.06251e+04 -9.29197e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 7.73804e+01 1.93675e-04 DD step 229584999 load imb.: force 21.7% Step Time Lambda 229585000 4591700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22874e+03 1.19800e+04 1.38738e+01 6.31881e+01 -8.94121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42609e+04 -1.50655e+04 -1.23453e+05 3.04198e+04 -9.30329e+04 Temperature Pressure (bar) Constr. rmsd 2.97935e+02 -5.63827e+01 2.04949e-04 DD step 229589999 load imb.: force 21.3% Step Time Lambda 229590000 4591800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01314e+03 1.18431e+04 1.48460e+01 6.21294e+01 -8.90209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36386e+04 -1.49192e+04 -1.22646e+05 3.08790e+04 -9.17666e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 -4.81508e+01 1.93682e-04 DD step 229594999 load imb.: force 21.2% Step Time Lambda 229595000 4591900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09755e+03 1.21403e+04 1.47426e+01 6.30298e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35981e+04 -1.51335e+04 -1.22781e+05 3.04763e+04 -9.23051e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 9.68141e+01 1.93482e-04 DD step 229599999 load imb.: force 18.8% Step Time Lambda 229600000 4592000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97229e+03 1.19190e+04 1.66475e+01 6.85190e+01 -8.89439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37606e+04 -1.50083e+04 -1.22736e+05 3.11913e+04 -9.15450e+04 Temperature Pressure (bar) Constr. rmsd 3.05491e+02 -2.61411e+01 2.07345e-04 DD step 229604999 load imb.: force 25.0% Step Time Lambda 229605000 4592100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15788e+03 1.20783e+04 1.21759e+01 8.09601e+01 -8.90241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42672e+04 -1.51304e+04 -1.23092e+05 3.03165e+04 -9.27759e+04 Temperature Pressure (bar) Constr. rmsd 2.96923e+02 -4.25978e+00 1.89701e-04 DD step 229609999 load imb.: force 21.3% Step Time Lambda 229610000 4592200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98648e+03 1.19261e+04 2.13081e+01 5.58448e+01 -8.91057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42086e+04 -1.49850e+04 -1.23310e+05 3.10545e+04 -9.22551e+04 Temperature Pressure (bar) Constr. rmsd 3.04151e+02 6.41288e+01 2.03854e-04 DD step 229614999 load imb.: force 20.8% Step Time Lambda 229615000 4592300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95893e+03 1.18814e+04 1.93770e+01 4.23674e+01 -8.95629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31194e+04 -1.49008e+04 -1.22681e+05 3.09228e+04 -9.17582e+04 Temperature Pressure (bar) Constr. rmsd 3.02862e+02 -9.32673e+01 1.95092e-04 Writing checkpoint, step 229615370 at Wed Apr 8 23:37:38 2015 DD step 229619999 load imb.: force 23.7% Step Time Lambda 229620000 4592400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07075e+03 1.22205e+04 5.04444e+00 6.88300e+01 -8.90941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45516e+04 -1.52663e+04 -1.23547e+05 3.04884e+04 -9.30585e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 7.75208e+01 1.97607e-04 DD step 229624999 load imb.: force 20.6% Step Time Lambda 229625000 4592500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94002e+03 1.18232e+04 1.92692e+01 5.62836e+01 -8.93146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37497e+04 -1.49694e+04 -1.23195e+05 3.05545e+04 -9.26403e+04 Temperature Pressure (bar) Constr. rmsd 2.99255e+02 -1.27647e+01 1.87785e-04 DD step 229629999 load imb.: force 21.9% Step Time Lambda 229630000 4592600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87180e+03 1.19300e+04 2.09900e+01 5.32943e+01 -8.92277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41730e+04 -1.49614e+04 -1.23486e+05 3.05325e+04 -9.29535e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 1.79079e+01 2.01959e-04 DD step 229634999 load imb.: force 21.2% Step Time Lambda 229635000 4592700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80570e+03 1.17896e+04 1.24984e+01 5.09642e+01 -8.92395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37837e+04 -1.48824e+04 -1.23247e+05 3.12681e+04 -9.19787e+04 Temperature Pressure (bar) Constr. rmsd 3.06243e+02 9.71659e+01 2.04675e-04 DD step 229639999 load imb.: force 23.2% Step Time Lambda 229640000 4592800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19512e+03 1.17374e+04 1.63343e+01 4.57077e+01 -8.94612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36992e+04 -1.51064e+04 -1.23272e+05 3.07146e+04 -9.25576e+04 Temperature Pressure (bar) Constr. rmsd 3.00822e+02 1.93275e+01 1.90984e-04 DD step 229644999 load imb.: force 22.2% Step Time Lambda 229645000 4592900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83029e+03 1.18708e+04 1.68449e+01 6.53684e+01 -8.89699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42408e+04 -1.50626e+04 -1.23490e+05 3.05684e+04 -9.29215e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -6.60676e+01 1.92113e-04 DD step 229649999 load imb.: force 23.7% Step Time Lambda 229650000 4593000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99169e+03 1.19194e+04 2.05760e+01 5.95563e+01 -8.96178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35512e+04 -1.49144e+04 -1.23092e+05 3.07244e+04 -9.23679e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 5.02098e+01 1.89114e-04 DD step 229654999 load imb.: force 22.8% Step Time Lambda 229655000 4593100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93906e+03 1.20084e+04 1.05167e+01 6.26479e+01 -8.89893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43569e+04 -1.51856e+04 -1.23511e+05 3.08447e+04 -9.26665e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 1.45016e+01 2.09528e-04 DD step 229659999 load imb.: force 22.2% Step Time Lambda 229660000 4593200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13900e+03 1.18472e+04 9.87523e+00 4.43082e+01 -8.98656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36841e+04 -1.50319e+04 -1.23541e+05 3.03651e+04 -9.31762e+04 Temperature Pressure (bar) Constr. rmsd 2.97399e+02 7.15487e+00 2.01047e-04 DD step 229664999 load imb.: force 22.5% Step Time Lambda 229665000 4593300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15445e+03 1.16987e+04 1.43185e+01 5.48930e+01 -8.94782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33608e+04 -1.49860e+04 -1.22903e+05 3.07128e+04 -9.21898e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 -4.43403e+01 1.89006e-04 DD step 229669999 load imb.: force 22.5% Step Time Lambda 229670000 4593400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04411e+03 1.18537e+04 3.22978e+01 6.51741e+01 -8.91280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37204e+04 -1.50420e+04 -1.22895e+05 3.04122e+04 -9.24829e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 -7.45508e+01 1.98874e-04 DD step 229674999 load imb.: force 23.7% Step Time Lambda 229675000 4593500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07474e+03 1.20173e+04 1.08147e+01 5.17776e+01 -8.93465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.49799e+04 -1.23484e+05 3.10132e+04 -9.24704e+04 Temperature Pressure (bar) Constr. rmsd 3.03747e+02 3.72021e+01 2.05039e-04 DD step 229679999 load imb.: force 21.1% Step Time Lambda 229680000 4593600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03708e+03 1.20491e+04 1.50958e+01 6.96113e+01 -8.92443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43574e+04 -1.50862e+04 -1.23517e+05 3.06162e+04 -9.29008e+04 Temperature Pressure (bar) Constr. rmsd 2.99859e+02 2.93114e+01 1.94131e-04 DD step 229684999 load imb.: force 22.4% Step Time Lambda 229685000 4593700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99793e+03 1.17578e+04 2.45547e+01 5.45446e+01 -8.93712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33974e+04 -1.49235e+04 -1.22857e+05 3.06506e+04 -9.22068e+04 Temperature Pressure (bar) Constr. rmsd 3.00196e+02 -4.34544e+01 1.97256e-04 DD step 229689999 load imb.: force 23.7% Step Time Lambda 229690000 4593800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00996e+03 1.20148e+04 2.56480e+01 5.04254e+01 -8.95514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36205e+04 -1.50257e+04 -1.23097e+05 3.04962e+04 -9.26005e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 -1.73269e+00 2.00616e-04 DD step 229694999 load imb.: force 20.7% Step Time Lambda 229695000 4593900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91487e+03 1.18449e+04 1.38962e+01 5.19714e+01 -8.91191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41670e+04 -1.50492e+04 -1.23510e+05 3.06564e+04 -9.28533e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 3.32970e+00 2.02486e-04 DD step 229699999 load imb.: force 21.3% Step Time Lambda 229700000 4594000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17007e+03 1.20699e+04 1.09122e+01 7.94411e+01 -8.95200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35350e+04 -1.51301e+04 -1.22855e+05 3.05570e+04 -9.22977e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 -1.44205e+01 1.94127e-04 DD step 229704999 load imb.: force 19.3% Step Time Lambda 229705000 4594100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08713e+03 1.19725e+04 2.04283e+01 5.36908e+01 -8.88748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43182e+04 -1.50758e+04 -1.23135e+05 3.07522e+04 -9.23827e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 -6.30969e+01 2.01256e-04 DD step 229709999 load imb.: force 23.0% Step Time Lambda 229710000 4594200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12016e+03 1.17426e+04 1.49942e+01 4.97689e+01 -8.95143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34335e+04 -1.49695e+04 -1.22990e+05 3.09492e+04 -9.20406e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 -1.13974e+01 1.91936e-04 DD step 229714999 load imb.: force 23.1% Step Time Lambda 229715000 4594300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14003e+03 1.21511e+04 1.32772e+01 5.10025e+01 -8.93203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40941e+04 -1.51208e+04 -1.23180e+05 3.07921e+04 -9.23877e+04 Temperature Pressure (bar) Constr. rmsd 3.01581e+02 -7.49596e+01 1.92698e-04 DD step 229719999 load imb.: force 20.8% Step Time Lambda 229720000 4594400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07517e+03 1.18040e+04 1.48629e+01 7.20103e+01 -8.92031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36633e+04 -1.49428e+04 -1.22843e+05 3.04063e+04 -9.24368e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 -9.03698e-01 1.80988e-04 DD step 229724999 load imb.: force 25.3% Step Time Lambda 229725000 4594500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22951e+03 1.19868e+04 2.26660e+01 5.29042e+01 -8.89562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42253e+04 -1.51727e+04 -1.23062e+05 3.04923e+04 -9.25700e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -2.31264e+01 1.86582e-04 DD step 229729999 load imb.: force 21.5% Step Time Lambda 229730000 4594600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13918e+03 1.20052e+04 1.87432e+01 7.75540e+01 -8.92709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48709e+04 -1.51931e+04 -1.24094e+05 3.03189e+04 -9.37752e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 4.48073e+00 2.02072e-04 DD step 229734999 load imb.: force 20.8% Step Time Lambda 229735000 4594700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06915e+03 1.20578e+04 1.58707e+01 8.82151e+01 -8.93805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42588e+04 -1.50843e+04 -1.23493e+05 3.08180e+04 -9.26746e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 7.40096e+01 2.00354e-04 DD step 229739999 load imb.: force 24.8% Step Time Lambda 229740000 4594800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12254e+03 1.18538e+04 7.43109e+00 4.55826e+01 -8.90916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35690e+04 -1.50743e+04 -1.22706e+05 3.08154e+04 -9.18902e+04 Temperature Pressure (bar) Constr. rmsd 3.01809e+02 -1.90167e+02 1.90954e-04 DD step 229744999 load imb.: force 20.2% Step Time Lambda 229745000 4594900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05541e+03 1.19138e+04 1.17358e+01 5.93170e+01 -8.95874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38350e+04 -1.49301e+04 -1.23312e+05 3.06204e+04 -9.26919e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 7.38077e+01 1.91344e-04 DD step 229749999 load imb.: force 21.5% Step Time Lambda 229750000 4595000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91426e+03 1.18145e+04 1.20880e+01 5.79330e+01 -8.90163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40648e+04 -1.48232e+04 -1.23105e+05 3.04060e+04 -9.26995e+04 Temperature Pressure (bar) Constr. rmsd 2.97800e+02 1.20496e+02 1.84796e-04 DD step 229754999 load imb.: force 24.2% Step Time Lambda 229755000 4595100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90876e+03 1.18442e+04 1.09666e+01 7.18955e+01 -8.92000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43482e+04 -1.48832e+04 -1.23596e+05 3.09546e+04 -9.26409e+04 Temperature Pressure (bar) Constr. rmsd 3.03173e+02 1.00102e+02 2.06338e-04 DD step 229759999 load imb.: force 20.2% Step Time Lambda 229760000 4595200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05260e+03 1.19841e+04 8.29051e+00 6.00774e+01 -8.89428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36735e+04 -1.49955e+04 -1.22507e+05 3.07652e+04 -9.17416e+04 Temperature Pressure (bar) Constr. rmsd 3.01317e+02 -6.38313e+01 2.07118e-04 DD step 229764999 load imb.: force 20.1% Step Time Lambda 229765000 4595300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02642e+03 1.20874e+04 1.61792e+01 3.86011e+01 -8.90463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44757e+04 -1.51699e+04 -1.23523e+05 3.07687e+04 -9.27547e+04 Temperature Pressure (bar) Constr. rmsd 3.01352e+02 1.08828e+02 2.00899e-04 DD step 229769999 load imb.: force 21.8% Step Time Lambda 229770000 4595400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96946e+03 1.18712e+04 2.20525e+01 5.86617e+01 -8.95228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38534e+04 -1.49094e+04 -1.23364e+05 3.03918e+04 -9.29724e+04 Temperature Pressure (bar) Constr. rmsd 2.97661e+02 6.67440e-01 1.93325e-04 DD step 229774999 load imb.: force 26.2% Step Time Lambda 229775000 4595500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03459e+03 1.19869e+04 8.68583e+00 4.65643e+01 -8.90265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40266e+04 -1.49519e+04 -1.22928e+05 3.05831e+04 -9.23451e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 4.75314e+01 1.94864e-04 DD step 229779999 load imb.: force 25.4% Step Time Lambda 229780000 4595600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20869e+03 1.18536e+04 7.78750e+00 6.07564e+01 -8.94788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39208e+04 -1.51378e+04 -1.23407e+05 3.11384e+04 -9.22682e+04 Temperature Pressure (bar) Constr. rmsd 3.04973e+02 -5.06443e+01 1.97023e-04 DD step 229784999 load imb.: force 22.7% Step Time Lambda 229785000 4595700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14965e+03 1.19443e+04 2.43127e+01 5.80218e+01 -8.91212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40009e+04 -1.50048e+04 -1.22951e+05 3.14581e+04 -9.14924e+04 Temperature Pressure (bar) Constr. rmsd 3.08104e+02 -1.06495e+01 2.02763e-04 DD step 229789999 load imb.: force 18.7% Step Time Lambda 229790000 4595800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08800e+03 1.18860e+04 1.93460e+01 5.01568e+01 -8.89598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37532e+04 -1.49651e+04 -1.22635e+05 3.09403e+04 -9.16943e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 6.69676e+01 1.96212e-04 DD step 229794999 load imb.: force 24.4% Step Time Lambda 229795000 4595900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98965e+03 1.19280e+04 1.64903e+01 5.33879e+01 -8.93541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38056e+04 -1.50902e+04 -1.23262e+05 3.01561e+04 -9.31063e+04 Temperature Pressure (bar) Constr. rmsd 2.95352e+02 -3.09124e+01 2.07147e-04 DD step 229799999 load imb.: force 20.9% Step Time Lambda 229800000 4596000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91978e+03 1.18796e+04 1.64080e+01 6.12706e+01 -8.89070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37575e+04 -1.49031e+04 -1.22691e+05 3.05904e+04 -9.21001e+04 Temperature Pressure (bar) Constr. rmsd 2.99606e+02 1.80012e+01 1.96475e-04 DD step 229804999 load imb.: force 22.5% Step Time Lambda 229805000 4596100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09113e+03 1.18340e+04 1.51426e+01 7.54302e+01 -8.99321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44408e+04 -1.51207e+04 -1.24478e+05 3.01269e+04 -9.43510e+04 Temperature Pressure (bar) Constr. rmsd 2.95066e+02 -9.47976e+00 1.89668e-04 DD step 229809999 load imb.: force 21.9% Step Time Lambda 229810000 4596200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05285e+03 1.19028e+04 1.57651e+01 4.15054e+01 -8.90584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44889e+04 -1.50712e+04 -1.23606e+05 3.09691e+04 -9.26364e+04 Temperature Pressure (bar) Constr. rmsd 3.03315e+02 9.48858e+01 2.10288e-04 DD step 229814999 load imb.: force 22.9% Step Time Lambda 229815000 4596300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98081e+03 1.17924e+04 1.08212e+01 5.88489e+01 -8.90340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38830e+04 -1.50778e+04 -1.23152e+05 3.06664e+04 -9.24855e+04 Temperature Pressure (bar) Constr. rmsd 3.00350e+02 4.55824e+01 1.93410e-04 DD step 229819999 load imb.: force 22.9% Step Time Lambda 229820000 4596400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11201e+03 1.17125e+04 2.26639e+01 6.06075e+01 -8.95285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39767e+04 -1.48639e+04 -1.23461e+05 3.02713e+04 -9.31899e+04 Temperature Pressure (bar) Constr. rmsd 2.96480e+02 7.52783e+01 1.87728e-04 DD step 229824999 load imb.: force 24.4% Step Time Lambda 229825000 4596500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01098e+03 1.18437e+04 1.86212e+01 3.36310e+01 -8.89003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32837e+04 -1.49558e+04 -1.22233e+05 3.01731e+04 -9.20599e+04 Temperature Pressure (bar) Constr. rmsd 2.95518e+02 -5.92139e+01 1.88667e-04 DD step 229829999 load imb.: force 21.8% Step Time Lambda 229830000 4596600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90511e+03 1.19790e+04 1.28968e+01 5.81757e+01 -8.92587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40618e+04 -1.51061e+04 -1.23471e+05 3.01858e+04 -9.32855e+04 Temperature Pressure (bar) Constr. rmsd 2.95643e+02 4.17230e+00 1.89246e-04 DD step 229834999 load imb.: force 19.4% Step Time Lambda 229835000 4596700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98678e+03 1.19174e+04 1.40650e+01 4.91296e+01 -8.87286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40308e+04 -1.51448e+04 -1.22937e+05 3.06305e+04 -9.23063e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 3.79478e+01 1.98716e-04 DD step 229839999 load imb.: force 21.6% Step Time Lambda 229840000 4596800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85656e+03 1.18896e+04 1.33967e+01 6.01571e+01 -8.94369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39715e+04 -1.48278e+04 -1.23416e+05 3.06213e+04 -9.27951e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 8.89216e+00 2.01790e-04 DD step 229844999 load imb.: force 19.9% Step Time Lambda 229845000 4596900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99722e+03 1.18039e+04 9.52590e+00 5.76402e+01 -8.93387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40030e+04 -1.50155e+04 -1.23489e+05 3.02939e+04 -9.31951e+04 Temperature Pressure (bar) Constr. rmsd 2.96701e+02 -2.24432e+01 1.98508e-04 DD step 229849999 load imb.: force 23.1% Step Time Lambda 229850000 4597000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08335e+03 1.16923e+04 7.71175e+00 5.82424e+01 -8.92065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37546e+04 -1.50230e+04 -1.23142e+05 3.04414e+04 -9.27009e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 -4.09689e+01 2.05778e-04 DD step 229854999 load imb.: force 20.4% Step Time Lambda 229855000 4597100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14069e+03 1.16349e+04 1.66336e+01 5.89225e+01 -8.97302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34848e+04 -1.49782e+04 -1.23342e+05 3.08633e+04 -9.24788e+04 Temperature Pressure (bar) Constr. rmsd 3.02278e+02 -2.86268e+01 1.93532e-04 DD step 229859999 load imb.: force 20.3% Step Time Lambda 229860000 4597200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88931e+03 1.18840e+04 8.75865e+00 6.19677e+01 -8.95495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40144e+04 -1.49436e+04 -1.23663e+05 3.06728e+04 -9.29907e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 7.34741e+01 2.05230e-04 DD step 229864999 load imb.: force 21.3% Step Time Lambda 229865000 4597300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10991e+03 1.19284e+04 1.92999e+01 5.70457e+01 -8.92567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48219e+04 -1.50645e+04 -1.24028e+05 3.04792e+04 -9.35492e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 3.30529e+01 1.92238e-04 DD step 229869999 load imb.: force 21.4% Step Time Lambda 229870000 4597400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11494e+03 1.17938e+04 2.27251e+01 6.44878e+01 -8.91981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42802e+04 -1.49343e+04 -1.23417e+05 3.02890e+04 -9.31276e+04 Temperature Pressure (bar) Constr. rmsd 2.96653e+02 1.86638e+01 1.96392e-04 DD step 229874999 load imb.: force 23.0% Step Time Lambda 229875000 4597500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04454e+03 1.18042e+04 9.99014e+00 6.19601e+01 -8.94694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40955e+04 -1.49131e+04 -1.23557e+05 3.06056e+04 -9.29517e+04 Temperature Pressure (bar) Constr. rmsd 2.99755e+02 5.13621e+01 1.94182e-04 DD step 229879999 load imb.: force 23.1% Step Time Lambda 229880000 4597600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89028e+03 1.19696e+04 1.70142e+01 5.62808e+01 -8.93920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41275e+04 -1.49905e+04 -1.23577e+05 3.00683e+04 -9.35084e+04 Temperature Pressure (bar) Constr. rmsd 2.94492e+02 -6.82000e+01 1.90527e-04 DD step 229884999 load imb.: force 19.3% Step Time Lambda 229885000 4597700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04697e+03 1.18645e+04 1.43602e+01 5.20655e+01 -8.93464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42321e+04 -1.52052e+04 -1.23806e+05 3.07604e+04 -9.30455e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 2.38931e+01 2.00520e-04 DD step 229889999 load imb.: force 19.5% Step Time Lambda 229890000 4597800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14486e+03 1.16763e+04 1.70016e+01 4.99842e+01 -8.97704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33383e+04 -1.50042e+04 -1.23225e+05 3.07398e+04 -9.24849e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 -1.71951e+01 2.00120e-04 DD step 229894999 load imb.: force 18.4% Step Time Lambda 229895000 4597900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11510e+03 1.19840e+04 2.02649e+01 6.43719e+01 -8.94178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43541e+04 -1.51571e+04 -1.23745e+05 3.04784e+04 -9.32668e+04 Temperature Pressure (bar) Constr. rmsd 2.98509e+02 -1.24770e+02 2.06537e-04 DD step 229899999 load imb.: force 21.5% Step Time Lambda 229900000 4598000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05768e+03 1.15480e+04 2.32199e+01 7.89990e+01 -8.94725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29926e+04 -1.48361e+04 -1.22593e+05 3.04942e+04 -9.20991e+04 Temperature Pressure (bar) Constr. rmsd 2.98663e+02 -3.24776e+01 2.00195e-04 DD step 229904999 load imb.: force 23.1% Step Time Lambda 229905000 4598100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08918e+03 1.18052e+04 1.63019e+01 5.25245e+01 -8.88335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42133e+04 -1.49583e+04 -1.23042e+05 3.06653e+04 -9.23766e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 9.92673e+01 2.03441e-04 DD step 229909999 load imb.: force 20.7% Step Time Lambda 229910000 4598200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89112e+03 1.18617e+04 1.68365e+01 4.57935e+01 -8.87906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40078e+04 -1.49643e+04 -1.22947e+05 3.10616e+04 -9.18857e+04 Temperature Pressure (bar) Constr. rmsd 3.04221e+02 -4.02231e+01 2.09587e-04 DD step 229914999 load imb.: force 21.1% Step Time Lambda 229915000 4598300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80073e+03 1.17900e+04 1.82507e+01 7.61788e+01 -8.88041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40755e+04 -1.49264e+04 -1.23121e+05 3.08258e+04 -9.22950e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 -2.51198e+01 1.92380e-04 DD step 229919999 load imb.: force 22.8% Step Time Lambda 229920000 4598400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93457e+03 1.18467e+04 1.34821e+01 6.11461e+01 -8.93787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37765e+04 -1.49845e+04 -1.23284e+05 3.09203e+04 -9.23635e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 3.30864e+01 2.06389e-04 DD step 229924999 load imb.: force 21.3% Step Time Lambda 229925000 4598500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90842e+03 1.17685e+04 9.05913e+00 5.52884e+01 -8.96509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39191e+04 -1.50041e+04 -1.23833e+05 3.07449e+04 -9.30878e+04 Temperature Pressure (bar) Constr. rmsd 3.01119e+02 3.01742e+01 2.07685e-04 DD step 229929999 load imb.: force 23.8% Step Time Lambda 229930000 4598600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77229e+03 1.20130e+04 1.92847e+01 5.49886e+01 -8.91419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46315e+04 -1.49943e+04 -1.23908e+05 3.09393e+04 -9.29689e+04 Temperature Pressure (bar) Constr. rmsd 3.03022e+02 -1.79458e+01 1.90940e-04 DD step 229934999 load imb.: force 20.3% Step Time Lambda 229935000 4598700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95509e+03 1.20635e+04 2.86771e+01 4.55434e+01 -8.89583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45239e+04 -1.52622e+04 -1.23652e+05 3.07041e+04 -9.29475e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 7.30626e-01 1.96607e-04 DD step 229939999 load imb.: force 26.3% Step Time Lambda 229940000 4598800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03476e+03 1.19672e+04 8.46830e+00 5.68685e+01 -8.85854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39538e+04 -1.50217e+04 -1.22494e+05 3.13206e+04 -9.11729e+04 Temperature Pressure (bar) Constr. rmsd 3.06758e+02 1.24260e+02 2.07497e-04 DD step 229944999 load imb.: force 23.9% Step Time Lambda 229945000 4598900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10286e+03 1.20707e+04 2.42894e+01 4.75343e+01 -8.94357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41035e+04 -1.51583e+04 -1.23452e+05 3.06466e+04 -9.28054e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 3.94703e+01 1.97687e-04 DD step 229949999 load imb.: force 19.8% Step Time Lambda 229950000 4599000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12250e+03 1.19082e+04 1.35917e+01 4.95598e+01 -8.90143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38085e+04 -1.50089e+04 -1.22738e+05 3.06561e+04 -9.20817e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 -2.65977e+01 1.99825e-04 DD step 229954999 load imb.: force 21.5% Step Time Lambda 229955000 4599100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88768e+03 1.20245e+04 2.37256e+01 4.36224e+01 -8.87028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41085e+04 -1.49401e+04 -1.22772e+05 3.05786e+04 -9.21932e+04 Temperature Pressure (bar) Constr. rmsd 2.99490e+02 -3.89726e+01 1.97952e-04 DD step 229959999 load imb.: force 22.2% Step Time Lambda 229960000 4599200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93234e+03 1.19063e+04 3.04239e+01 9.13375e+01 -8.96811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41267e+04 -1.49874e+04 -1.23835e+05 3.05869e+04 -9.32480e+04 Temperature Pressure (bar) Constr. rmsd 2.99571e+02 -1.46131e+01 1.91940e-04 DD step 229964999 load imb.: force 22.3% Step Time Lambda 229965000 4599300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92566e+03 1.16924e+04 1.20579e+01 4.07806e+01 -8.96037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36540e+04 -1.48063e+04 -1.23393e+05 3.05773e+04 -9.28158e+04 Temperature Pressure (bar) Constr. rmsd 2.99478e+02 -3.98590e+01 2.11800e-04 DD step 229969999 load imb.: force 21.7% Step Time Lambda 229970000 4599400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88403e+03 1.17958e+04 1.10142e+01 5.55642e+01 -8.96272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33645e+04 -1.51140e+04 -1.23359e+05 3.07187e+04 -9.26405e+04 Temperature Pressure (bar) Constr. rmsd 3.00863e+02 -1.47799e+01 1.92522e-04 DD step 229974999 load imb.: force 19.3% Step Time Lambda 229975000 4599500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10528e+03 1.18489e+04 9.91293e+00 5.72505e+01 -8.89439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.51528e+04 -1.23579e+05 3.08383e+04 -9.27408e+04 Temperature Pressure (bar) Constr. rmsd 3.02034e+02 3.93164e+01 1.91825e-04 DD step 229979999 load imb.: force 20.8% Step Time Lambda 229980000 4599600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96824e+03 1.18326e+04 2.83409e+01 6.38544e+01 -8.97206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35642e+04 -1.50190e+04 -1.23411e+05 3.06905e+04 -9.27202e+04 Temperature Pressure (bar) Constr. rmsd 3.00586e+02 -3.13284e+01 1.94714e-04 DD step 229984999 load imb.: force 23.9% Step Time Lambda 229985000 4599700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99909e+03 1.18520e+04 1.17016e+01 6.37316e+01 -8.84705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40853e+04 -1.49578e+04 -1.22587e+05 3.05792e+04 -9.20080e+04 Temperature Pressure (bar) Constr. rmsd 2.99496e+02 -8.11310e+01 1.87664e-04 DD step 229989999 load imb.: force 23.1% Step Time Lambda 229990000 4599800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91594e+03 1.19954e+04 1.17956e+01 4.87535e+01 -8.90011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44664e+04 -1.50620e+04 -1.23558e+05 3.08729e+04 -9.26847e+04 Temperature Pressure (bar) Constr. rmsd 3.02373e+02 6.85873e+01 1.88278e-04 DD step 229994999 load imb.: force 19.6% Step Time Lambda 229995000 4599900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95010e+03 1.21514e+04 1.36966e+01 5.16797e+01 -8.88005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44390e+04 -1.50743e+04 -1.23147e+05 3.08369e+04 -9.23100e+04 Temperature Pressure (bar) Constr. rmsd 3.02020e+02 -1.72999e+01 2.00833e-04 DD step 229999999 load imb.: force 22.4% Step Time Lambda 230000000 4600000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04501e+03 1.18990e+04 1.99865e+01 5.94577e+01 -8.89455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37662e+04 -1.50765e+04 -1.22765e+05 3.06232e+04 -9.21416e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 -3.68136e+01 1.95996e-04 DD step 230004999 load imb.: force 20.9% Step Time Lambda 230005000 4600100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08200e+03 1.20280e+04 7.02592e+00 4.29836e+01 -8.96468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37431e+04 -1.49801e+04 -1.23210e+05 3.05258e+04 -9.26842e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 -4.92015e+01 1.91350e-04 DD step 230009999 load imb.: force 20.4% Step Time Lambda 230010000 4600200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90303e+03 1.18518e+04 1.47423e+01 5.36485e+01 -8.91285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40523e+04 -1.50524e+04 -1.23410e+05 3.08167e+04 -9.25933e+04 Temperature Pressure (bar) Constr. rmsd 3.01822e+02 -6.43274e+01 2.02941e-04 DD step 230014999 load imb.: force 22.5% Step Time Lambda 230015000 4600300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16942e+03 1.18852e+04 1.26188e+01 5.69796e+01 -8.98094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45143e+04 -1.50715e+04 -1.24271e+05 3.03201e+04 -9.39509e+04 Temperature Pressure (bar) Constr. rmsd 2.96958e+02 5.89003e+01 1.92197e-04 DD step 230019999 load imb.: force 21.9% Step Time Lambda 230020000 4600400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92435e+03 1.20782e+04 2.16642e+01 4.97158e+01 -8.91986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39139e+04 -1.51963e+04 -1.23235e+05 3.02731e+04 -9.29618e+04 Temperature Pressure (bar) Constr. rmsd 2.96498e+02 -9.77442e+01 2.11059e-04 DD step 230024999 load imb.: force 21.5% Step Time Lambda 230025000 4600500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08103e+03 1.18993e+04 1.43067e+01 5.22304e+01 -8.89945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44819e+04 -1.50341e+04 -1.23464e+05 3.06922e+04 -9.27714e+04 Temperature Pressure (bar) Constr. rmsd 3.00603e+02 6.37473e+01 1.99185e-04 DD step 230029999 load imb.: force 23.5% Step Time Lambda 230030000 4600600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16957e+03 1.19768e+04 1.57730e+01 8.41012e+01 -8.93348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36572e+04 -1.50052e+04 -1.22751e+05 3.05158e+04 -9.22350e+04 Temperature Pressure (bar) Constr. rmsd 2.98875e+02 -6.61585e+01 1.89840e-04 DD step 230034999 load imb.: force 21.8% Step Time Lambda 230035000 4600700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99296e+03 1.17948e+04 2.38665e+01 8.89341e+01 -8.89517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39350e+04 -1.49934e+04 -1.22979e+05 3.09988e+04 -9.19806e+04 Temperature Pressure (bar) Constr. rmsd 3.03606e+02 2.10727e+01 2.01031e-04 DD step 230039999 load imb.: force 21.2% Step Time Lambda 230040000 4600800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06848e+03 1.19262e+04 7.09637e+00 6.76840e+01 -8.89882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39402e+04 -1.50605e+04 -1.22919e+05 3.06201e+04 -9.22992e+04 Temperature Pressure (bar) Constr. rmsd 2.99897e+02 -4.93946e+01 1.91940e-04 DD step 230044999 load imb.: force 24.7% Step Time Lambda 230045000 4600900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94427e+03 1.19673e+04 1.81802e+01 5.16111e+01 -8.88444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40057e+04 -1.48416e+04 -1.22710e+05 3.06340e+04 -9.20763e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -2.23981e+01 2.01153e-04 DD step 230049999 load imb.: force 20.6% Step Time Lambda 230050000 4601000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91413e+03 1.19565e+04 1.95926e+01 4.97622e+01 -8.96728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36416e+04 -1.49435e+04 -1.23318e+05 3.02190e+04 -9.30989e+04 Temperature Pressure (bar) Constr. rmsd 2.95968e+02 -9.68540e+01 2.00921e-04 DD step 230054999 load imb.: force 21.1% Step Time Lambda 230055000 4601100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95407e+03 1.18566e+04 1.20832e+01 5.06545e+01 -8.86843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41208e+04 -1.50199e+04 -1.22952e+05 3.05752e+04 -9.23764e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 -5.89838e+01 1.94255e-04 DD step 230059999 load imb.: force 21.6% Step Time Lambda 230060000 4601200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13653e+03 1.17976e+04 2.40074e+01 8.39236e+01 -8.93445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35835e+04 -1.50432e+04 -1.22929e+05 3.02017e+04 -9.27275e+04 Temperature Pressure (bar) Constr. rmsd 2.95799e+02 -4.05492e+01 2.03116e-04 DD step 230064999 load imb.: force 20.0% Step Time Lambda 230065000 4601300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29740e+03 1.19604e+04 1.62323e+01 5.25096e+01 -8.93939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40418e+04 -1.50436e+04 -1.23153e+05 3.04008e+04 -9.27518e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 7.74769e+01 1.95981e-04 DD step 230069999 load imb.: force 21.6% Step Time Lambda 230070000 4601400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25144e+03 1.17621e+04 7.02729e+00 3.91170e+01 -8.91772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37645e+04 -1.50744e+04 -1.22956e+05 3.09793e+04 -9.19772e+04 Temperature Pressure (bar) Constr. rmsd 3.03414e+02 -2.42184e+01 1.96180e-04 Writing checkpoint, step 230072845 at Wed Apr 8 23:52:38 2015 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Thu Apr 9 09:39:43 2015 Host: nid00618 pid: 6553 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 1730 1731 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 1724 1730 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Domain decomposition grid 4 x 2 x 4, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 5941 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 1.57 nm Y 3.14 nm Z 3.15 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.569 nm atoms separated by up to 5 constraints (-rcon) 1.569 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.76 Y 0.38 Z 0.38 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 2 x 4, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 10168 Atoms There are: 138 VSites Charge group distribution at step 230072845: 137 161 163 135 132 148 146 136 132 167 157 146 134 150 159 132 133 149 153 127 141 161 152 137 139 146 156 139 135 145 149 135 Grid: 4 x 5 x 5 cells Initial temperature: 303.648 K Started mdrun on node 0 Thu Apr 9 09:39:43 2015 Step Time Lambda 230072845 4601456.90000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92769e+03 1.18546e+04 1.59667e+01 5.04036e+01 -8.91137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43412e+04 -1.49673e+04 -1.23574e+05 3.09348e+04 -9.26387e+04 Temperature Pressure (bar) Constr. rmsd 3.02979e+02 4.34260e+01 0.00000e+00 DD step 230072849 load imb.: force 22.4% DD step 230074999 load imb.: force 19.6% Step Time Lambda 230075000 4601500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99026e+03 1.17989e+04 1.06082e+01 6.84574e+01 -8.92639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41037e+04 -1.49265e+04 -1.23426e+05 3.06568e+04 -9.27691e+04 Temperature Pressure (bar) Constr. rmsd 3.00256e+02 8.06088e-01 2.00371e-04 DD step 230079999 load imb.: force 24.7% Step Time Lambda 230080000 4601600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04363e+03 1.17155e+04 2.31114e+01 5.10686e+01 -8.95961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36097e+04 -1.49912e+04 -1.23364e+05 3.06292e+04 -9.27345e+04 Temperature Pressure (bar) Constr. rmsd 2.99985e+02 2.67288e+01 1.86698e-04 DD step 230084999 load imb.: force 22.2% Step Time Lambda 230085000 4601700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05759e+03 1.18415e+04 1.90963e+01 6.88388e+01 -8.88573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35335e+04 -1.49696e+04 -1.22373e+05 3.05138e+04 -9.18595e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 5.11107e+01 1.98464e-04 DD step 230089999 load imb.: force 20.6% Step Time Lambda 230090000 4601800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12745e+03 1.20752e+04 1.30624e+01 5.71946e+01 -8.90896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37048e+04 -1.50465e+04 -1.22568e+05 3.05511e+04 -9.20169e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 -1.54890e+01 2.06307e-04 DD step 230094999 load imb.: force 22.0% Step Time Lambda 230095000 4601900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96556e+03 1.19861e+04 1.25513e+01 4.75349e+01 -9.01532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35548e+04 -1.50007e+04 -1.23697e+05 3.05786e+04 -9.31183e+04 Temperature Pressure (bar) Constr. rmsd 2.99491e+02 -2.15420e+01 2.01546e-04 DD step 230099999 load imb.: force 19.4% Step Time Lambda 230100000 4602000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24735e+03 1.17412e+04 1.63661e+01 7.30178e+01 -8.83954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39011e+04 -1.50271e+04 -1.22246e+05 3.03726e+04 -9.18729e+04 Temperature Pressure (bar) Constr. rmsd 2.97473e+02 1.22953e+01 1.89676e-04 DD step 230104999 load imb.: force 20.8% Step Time Lambda 230105000 4602100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09885e+03 1.18424e+04 1.53690e+01 5.65413e+01 -8.97352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42018e+04 -1.51645e+04 -1.24088e+05 3.07367e+04 -9.33516e+04 Temperature Pressure (bar) Constr. rmsd 3.01039e+02 2.97357e+01 2.09027e-04 DD step 230109999 load imb.: force 23.8% Step Time Lambda 230110000 4602200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10304e+03 1.17715e+04 1.47202e+01 6.47443e+01 -8.90622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36847e+04 -1.51488e+04 -1.22942e+05 3.03424e+04 -9.25992e+04 Temperature Pressure (bar) Constr. rmsd 2.97177e+02 -4.81856e+01 1.91337e-04 DD step 230114999 load imb.: force 25.2% Step Time Lambda 230115000 4602300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02669e+03 1.18103e+04 9.92870e+00 5.95364e+01 -8.93525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41636e+04 -1.51942e+04 -1.23804e+05 3.08721e+04 -9.29317e+04 Temperature Pressure (bar) Constr. rmsd 3.02364e+02 5.12272e+01 2.04448e-04 DD step 230119999 load imb.: force 19.4% Step Time Lambda 230120000 4602400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12987e+03 1.20677e+04 2.12989e+01 5.29595e+01 -8.92379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37340e+04 -1.50558e+04 -1.22756e+05 3.05366e+04 -9.22194e+04 Temperature Pressure (bar) Constr. rmsd 2.99079e+02 3.97033e+01 1.96777e-04 DD step 230124999 load imb.: force 20.4% Step Time Lambda 230125000 4602500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07623e+03 1.19780e+04 1.10518e+01 6.25202e+01 -8.95594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42661e+04 -1.51771e+04 -1.23875e+05 3.07776e+04 -9.30972e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 -4.83634e+01 1.99171e-04 DD step 230129999 load imb.: force 24.8% Step Time Lambda 230130000 4602600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05376e+03 1.19492e+04 1.88719e+01 6.39138e+01 -8.90721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42019e+04 -1.50684e+04 -1.23257e+05 3.04536e+04 -9.28029e+04 Temperature Pressure (bar) Constr. rmsd 2.98266e+02 -4.57398e+01 1.97486e-04 DD step 230134999 load imb.: force 26.4% Step Time Lambda 230135000 4602700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88885e+03 1.20204e+04 1.11853e+01 3.68886e+01 -8.91098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46350e+04 -1.50047e+04 -1.23792e+05 3.07508e+04 -9.30413e+04 Temperature Pressure (bar) Constr. rmsd 3.01177e+02 6.45557e+01 1.97480e-04 DD step 230139999 load imb.: force 21.9% Step Time Lambda 230140000 4602800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05930e+03 1.19146e+04 8.42858e+00 6.10171e+01 -8.95711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.50787e+04 -1.23958e+05 3.03148e+04 -9.36433e+04 Temperature Pressure (bar) Constr. rmsd 2.96907e+02 -3.58688e-01 1.93603e-04 DD step 230144999 load imb.: force 25.6% Step Time Lambda 230145000 4602900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03102e+03 1.19195e+04 1.14891e+01 5.23147e+01 -8.92042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37065e+04 -1.50830e+04 -1.22979e+05 3.09528e+04 -9.20265e+04 Temperature Pressure (bar) Constr. rmsd 3.03155e+02 -7.13085e+01 1.92464e-04 DD step 230149999 load imb.: force 26.0% Step Time Lambda 230150000 4603000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21695e+03 1.18957e+04 1.03612e+01 7.53653e+01 -8.91699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39473e+04 -1.51419e+04 -1.23061e+05 3.07290e+04 -9.23318e+04 Temperature Pressure (bar) Constr. rmsd 3.00963e+02 2.37107e+01 1.98588e-04 DD step 230154999 load imb.: force 21.3% Step Time Lambda 230155000 4603100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93591e+03 1.17522e+04 3.01749e+01 6.65857e+01 -8.91132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36098e+04 -1.48628e+04 -1.22801e+05 3.02588e+04 -9.25420e+04 Temperature Pressure (bar) Constr. rmsd 2.96358e+02 -5.75944e+01 1.92267e-04 DD step 230159999 load imb.: force 21.5% Step Time Lambda 230160000 4603200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22896e+03 1.17507e+04 1.69166e+01 5.74139e+01 -8.91647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36793e+04 -1.50852e+04 -1.22875e+05 3.04320e+04 -9.24432e+04 Temperature Pressure (bar) Constr. rmsd 2.98054e+02 -1.10035e+02 1.87580e-04 DD step 230164999 load imb.: force 21.2% Step Time Lambda 230165000 4603300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09963e+03 1.20344e+04 1.62988e+01 3.91709e+01 -8.88354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.50830e+04 -1.23125e+05 3.10695e+04 -9.20552e+04 Temperature Pressure (bar) Constr. rmsd 3.04299e+02 1.19370e+02 2.07628e-04 DD step 230169999 load imb.: force 25.3% Step Time Lambda 230170000 4603400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14436e+03 1.19930e+04 1.19562e+01 5.40083e+01 -8.94608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.51252e+04 -1.23541e+05 3.14244e+04 -9.21165e+04 Temperature Pressure (bar) Constr. rmsd 3.07774e+02 -6.81408e+01 2.04774e-04 DD step 230174999 load imb.: force 19.6% Step Time Lambda 230175000 4603500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01628e+03 1.19404e+04 1.79949e+01 3.89261e+01 -8.97055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37954e+04 -1.49306e+04 -1.23418e+05 3.09944e+04 -9.24236e+04 Temperature Pressure (bar) Constr. rmsd 3.03562e+02 -6.36143e+01 2.04964e-04 DD step 230179999 load imb.: force 23.8% Step Time Lambda 230180000 4603600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09308e+03 1.17694e+04 1.95974e+01 4.52680e+01 -8.91339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33077e+04 -1.49874e+04 -1.22502e+05 3.07073e+04 -9.17943e+04 Temperature Pressure (bar) Constr. rmsd 3.00751e+02 -1.56961e+02 1.89215e-04 DD step 230184999 load imb.: force 22.6% Step Time Lambda 230185000 4603700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11266e+03 1.20271e+04 1.86660e+01 5.95104e+01 -8.90701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41513e+04 -1.50572e+04 -1.23061e+05 3.07009e+04 -9.23598e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 -1.79414e+01 1.95023e-04 DD step 230189999 load imb.: force 20.5% Step Time Lambda 230190000 4603800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11144e+03 1.18808e+04 1.42042e+01 4.94029e+01 -8.97018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36606e+04 -1.50125e+04 -1.23319e+05 3.07154e+04 -9.26035e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 -4.35913e+01 2.05420e-04 DD step 230194999 load imb.: force 23.8% Step Time Lambda 230195000 4603900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81852e+03 1.18797e+04 1.92874e+01 5.30704e+01 -8.91316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42717e+04 -1.48275e+04 -1.23460e+05 3.10171e+04 -9.24431e+04 Temperature Pressure (bar) Constr. rmsd 3.03785e+02 2.39577e+01 2.01601e-04 DD step 230199999 load imb.: force 23.5% Step Time Lambda 230200000 4604000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01244e+03 1.17101e+04 9.17488e+00 7.56120e+01 -8.94558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35224e+04 -1.50017e+04 -1.23173e+05 3.08126e+04 -9.23600e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 -9.37695e+01 1.97679e-04 DD step 230204999 load imb.: force 22.6% Step Time Lambda 230205000 4604100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11980e+03 1.19370e+04 3.51052e+01 5.64619e+01 -8.87616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43001e+04 -1.51524e+04 -1.23066e+05 3.08974e+04 -9.21684e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 -1.76997e+01 2.16357e-04 DD step 230209999 load imb.: force 23.1% Step Time Lambda 230210000 4604200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96803e+03 1.19430e+04 2.53994e+01 4.41564e+01 -8.97861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36347e+04 -1.49886e+04 -1.23429e+05 3.07517e+04 -9.26772e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 -8.90415e+01 2.02419e-04 DD step 230214999 load imb.: force 22.8% Step Time Lambda 230215000 4604300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08722e+03 1.17696e+04 2.24947e+01 8.07858e+01 -8.93157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34864e+04 -1.48684e+04 -1.22710e+05 3.04692e+04 -9.22412e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 1.85741e+00 1.93659e-04 DD step 230219999 load imb.: force 23.2% Step Time Lambda 230220000 4604400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15497e+03 1.19532e+04 2.04090e+01 6.59611e+01 -8.96972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41355e+04 -1.50777e+04 -1.23716e+05 3.09552e+04 -9.27607e+04 Temperature Pressure (bar) Constr. rmsd 3.03179e+02 1.56899e+01 1.97581e-04 DD step 230224999 load imb.: force 23.4% Step Time Lambda 230225000 4604500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02670e+03 1.19917e+04 1.72712e+01 6.86599e+01 -8.86060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38787e+04 -1.50734e+04 -1.22454e+05 3.09224e+04 -9.15313e+04 Temperature Pressure (bar) Constr. rmsd 3.02857e+02 -2.34076e+01 2.03766e-04 DD step 230229999 load imb.: force 26.2% Step Time Lambda 230230000 4604600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96146e+03 1.19329e+04 1.57471e+01 8.17526e+01 -8.89185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44694e+04 -1.50646e+04 -1.23461e+05 3.10377e+04 -9.24230e+04 Temperature Pressure (bar) Constr. rmsd 3.03986e+02 -2.02454e+00 2.03265e-04 DD step 230234999 load imb.: force 22.1% Step Time Lambda 230235000 4604700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14076e+03 1.19950e+04 1.92917e+01 7.54911e+01 -8.92447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40733e+04 -1.52039e+04 -1.23291e+05 3.07371e+04 -9.25542e+04 Temperature Pressure (bar) Constr. rmsd 3.01043e+02 6.58122e+01 1.99915e-04 DD step 230239999 load imb.: force 22.3% Step Time Lambda 230240000 4604800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11828e+03 1.20512e+04 3.02906e+01 6.56511e+01 -8.92821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40645e+04 -1.52531e+04 -1.23334e+05 3.04362e+04 -9.28981e+04 Temperature Pressure (bar) Constr. rmsd 2.98095e+02 3.08895e+00 1.90286e-04 DD step 230244999 load imb.: force 23.6% Step Time Lambda 230245000 4604900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94370e+03 1.19361e+04 2.65740e+01 5.95365e+01 -8.88366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.49852e+04 -1.23647e+05 3.07502e+04 -9.28969e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 9.33177e+01 1.92582e-04 DD step 230249999 load imb.: force 24.2% Step Time Lambda 230250000 4605000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00845e+03 1.20217e+04 2.49530e+01 7.51953e+01 -8.98244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40898e+04 -1.50650e+04 -1.23849e+05 3.05899e+04 -9.32590e+04 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 -7.08354e+01 2.01141e-04 DD step 230254999 load imb.: force 21.9% Step Time Lambda 230255000 4605100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20402e+03 1.21317e+04 1.17713e+01 5.34228e+01 -8.95196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38802e+04 -1.51272e+04 -1.23126e+05 3.04372e+04 -9.26889e+04 Temperature Pressure (bar) Constr. rmsd 2.98106e+02 2.97480e+01 1.93290e-04 DD step 230259999 load imb.: force 20.3% Step Time Lambda 230260000 4605200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18298e+03 1.20358e+04 2.55385e+01 7.74297e+01 -8.88166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44447e+04 -1.51603e+04 -1.23100e+05 3.04169e+04 -9.26830e+04 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 6.48923e+01 2.08759e-04 DD step 230264999 load imb.: force 27.7% Step Time Lambda 230265000 4605300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10257e+03 1.17212e+04 1.65501e+01 7.24919e+01 -8.91883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36016e+04 -1.50042e+04 -1.22881e+05 3.07524e+04 -9.21290e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 5.83208e+01 1.95088e-04 DD step 230269999 load imb.: force 25.1% Step Time Lambda 230270000 4605400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98111e+03 1.18984e+04 2.40810e+01 5.62575e+01 -8.92795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34288e+04 -1.48897e+04 -1.22638e+05 3.07889e+04 -9.18493e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 -1.38779e+02 1.90759e-04 DD step 230274999 load imb.: force 24.6% Step Time Lambda 230275000 4605500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09229e+03 1.17607e+04 1.07724e+01 5.76161e+01 -8.88174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39936e+04 -1.49399e+04 -1.22829e+05 3.04218e+04 -9.24077e+04 Temperature Pressure (bar) Constr. rmsd 2.97954e+02 5.54070e+01 1.85166e-04 DD step 230279999 load imb.: force 24.7% Step Time Lambda 230280000 4605600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09104e+03 1.20975e+04 1.56555e+01 6.78863e+01 -8.87483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46030e+04 -1.50836e+04 -1.23163e+05 3.09440e+04 -9.22189e+04 Temperature Pressure (bar) Constr. rmsd 3.03068e+02 -1.33941e+02 2.05228e-04 DD step 230284999 load imb.: force 19.2% Step Time Lambda 230285000 4605700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95377e+03 1.18278e+04 2.80527e+01 4.84129e+01 -8.91517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42498e+04 -1.50844e+04 -1.23628e+05 3.05547e+04 -9.30732e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 2.98796e+01 1.91477e-04 DD step 230289999 load imb.: force 22.1% Step Time Lambda 230290000 4605800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08358e+03 1.20343e+04 2.62103e+01 7.21989e+01 -8.86620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46285e+04 -1.50425e+04 -1.23117e+05 3.13581e+04 -9.17586e+04 Temperature Pressure (bar) Constr. rmsd 3.07125e+02 5.51000e+01 2.04511e-04 DD step 230294999 load imb.: force 21.6% Step Time Lambda 230295000 4605900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05001e+03 1.20675e+04 1.53658e+01 4.76859e+01 -8.90389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43180e+04 -1.50299e+04 -1.23206e+05 3.03161e+04 -9.28901e+04 Temperature Pressure (bar) Constr. rmsd 2.96920e+02 -4.20273e+01 1.87684e-04 DD step 230299999 load imb.: force 20.3% Step Time Lambda 230300000 4606000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03695e+03 1.18989e+04 3.43698e+01 6.36442e+01 -8.90822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43064e+04 -1.50308e+04 -1.23385e+05 3.03166e+04 -9.30689e+04 Temperature Pressure (bar) Constr. rmsd 2.96924e+02 3.45723e+01 1.95335e-04 DD step 230304999 load imb.: force 21.5% Step Time Lambda 230305000 4606100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02989e+03 1.18464e+04 2.14662e+01 5.02252e+01 -8.92678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30844e+04 -1.51535e+04 -1.22558e+05 3.05209e+04 -9.20367e+04 Temperature Pressure (bar) Constr. rmsd 2.98925e+02 -8.83795e+01 1.86853e-04 DD step 230309999 load imb.: force 27.4% Step Time Lambda 230310000 4606200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18451e+03 1.17747e+04 2.81958e+01 7.50246e+01 -8.87556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38237e+04 -1.50480e+04 -1.22565e+05 3.05826e+04 -9.19823e+04 Temperature Pressure (bar) Constr. rmsd 2.99530e+02 1.32415e+02 1.99107e-04 DD step 230314999 load imb.: force 24.9% Step Time Lambda 230315000 4606300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24533e+03 1.18031e+04 2.17711e+01 7.36073e+01 -8.91178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32424e+04 -1.50129e+04 -1.22229e+05 3.07595e+04 -9.14698e+04 Temperature Pressure (bar) Constr. rmsd 3.01262e+02 -4.25749e+01 1.98085e-04 DD step 230319999 load imb.: force 19.4% Step Time Lambda 230320000 4606400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13421e+03 1.18613e+04 1.45665e+01 8.20773e+01 -8.90351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38820e+04 -1.50412e+04 -1.22866e+05 3.04603e+04 -9.24058e+04 Temperature Pressure (bar) Constr. rmsd 2.98332e+02 -4.76187e+01 1.98151e-04 DD step 230324999 load imb.: force 22.7% Step Time Lambda 230325000 4606500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92297e+03 1.20402e+04 1.62209e+01 7.40251e+01 -8.88085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41859e+04 -1.50698e+04 -1.23011e+05 3.07016e+04 -9.23091e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 -3.01179e+00 1.98302e-04 DD step 230329999 load imb.: force 21.8% Step Time Lambda 230330000 4606600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02528e+03 1.19189e+04 1.77576e+01 4.93245e+01 -8.92349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40050e+04 -1.51887e+04 -1.23417e+05 3.07347e+04 -9.26827e+04 Temperature Pressure (bar) Constr. rmsd 3.01019e+02 2.40711e+01 2.16962e-04 DD step 230334999 load imb.: force 22.4% Step Time Lambda 230335000 4606700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03528e+03 1.20059e+04 7.03845e+00 7.01875e+01 -8.94823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41842e+04 -1.50144e+04 -1.23562e+05 3.09653e+04 -9.25971e+04 Temperature Pressure (bar) Constr. rmsd 3.03278e+02 -7.83676e+00 1.99514e-04 DD step 230339999 load imb.: force 24.1% Step Time Lambda 230340000 4606800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88448e+03 1.20970e+04 1.47684e+01 5.92951e+01 -8.89617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38465e+04 -1.50677e+04 -1.22820e+05 3.08696e+04 -9.19508e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 -7.38080e+01 1.89935e-04 DD step 230344999 load imb.: force 21.2% Step Time Lambda 230345000 4606900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05313e+03 1.19556e+04 1.42740e+01 6.85629e+01 -8.89850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42941e+04 -1.51323e+04 -1.23320e+05 3.04735e+04 -9.28464e+04 Temperature Pressure (bar) Constr. rmsd 2.98461e+02 -9.64642e+00 1.90305e-04 DD step 230349999 load imb.: force 23.2% Step Time Lambda 230350000 4607000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00704e+03 1.17792e+04 1.01118e+01 5.64478e+01 -8.91017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39640e+04 -1.50735e+04 -1.23286e+05 3.05434e+04 -9.27430e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 -2.93555e+00 1.86098e-04 DD step 230354999 load imb.: force 24.7% Step Time Lambda 230355000 4607100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16183e+03 1.19543e+04 1.09633e+01 5.75808e+01 -8.93485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39077e+04 -1.50388e+04 -1.23110e+05 3.03739e+04 -9.27365e+04 Temperature Pressure (bar) Constr. rmsd 2.97485e+02 8.11557e+01 1.99654e-04 DD step 230359999 load imb.: force 25.1% Step Time Lambda 230360000 4607200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14094e+03 1.19886e+04 2.16393e+01 8.43372e+01 -8.92520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46054e+04 -1.50636e+04 -1.23686e+05 3.06729e+04 -9.30127e+04 Temperature Pressure (bar) Constr. rmsd 3.00414e+02 8.10957e+01 1.96605e-04 DD step 230364999 load imb.: force 25.1% Step Time Lambda 230365000 4607300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99563e+03 1.18966e+04 2.47212e+01 5.22063e+01 -8.89937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39612e+04 -1.50211e+04 -1.23007e+05 3.09849e+04 -9.20220e+04 Temperature Pressure (bar) Constr. rmsd 3.03469e+02 5.99074e+01 1.99644e-04 DD step 230369999 load imb.: force 22.3% Step Time Lambda 230370000 4607400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05646e+03 1.20214e+04 1.03930e+01 3.73233e+01 -8.99345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39744e+04 -1.51665e+04 -1.23950e+05 3.08970e+04 -9.30530e+04 Temperature Pressure (bar) Constr. rmsd 3.02608e+02 -2.14081e+01 1.97996e-04 DD step 230374999 load imb.: force 24.3% Step Time Lambda 230375000 4607500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98646e+03 1.20450e+04 1.60599e+01 6.63394e+01 -8.93102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47437e+04 -1.51307e+04 -1.24071e+05 3.05781e+04 -9.34926e+04 Temperature Pressure (bar) Constr. rmsd 2.99485e+02 -8.27308e+00 2.14348e-04 DD step 230379999 load imb.: force 25.1% Step Time Lambda 230380000 4607600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17222e+03 1.18952e+04 1.92127e+01 4.42617e+01 -8.92790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39215e+04 -1.50081e+04 -1.23078e+05 3.04838e+04 -9.25940e+04 Temperature Pressure (bar) Constr. rmsd 2.98562e+02 -1.89219e+01 1.92914e-04 DD step 230384999 load imb.: force 20.5% Step Time Lambda 230385000 4607700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21150e+03 1.16890e+04 2.63003e+01 8.88082e+01 -8.95592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34440e+04 -1.49463e+04 -1.22934e+05 3.02393e+04 -9.26946e+04 Temperature Pressure (bar) Constr. rmsd 2.96167e+02 -1.28068e+01 1.88313e-04 DD step 230389999 load imb.: force 23.2% Step Time Lambda 230390000 4607800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08135e+03 1.20093e+04 1.06272e+01 6.75352e+01 -8.86605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46693e+04 -1.51206e+04 -1.23282e+05 3.05666e+04 -9.27151e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 2.96261e+01 1.98018e-04 DD step 230394999 load imb.: force 24.9% Step Time Lambda 230395000 4607900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93615e+03 1.18859e+04 2.70654e+01 5.20206e+01 -8.97455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38419e+04 -1.50702e+04 -1.23756e+05 3.07874e+04 -9.29691e+04 Temperature Pressure (bar) Constr. rmsd 3.01535e+02 6.25213e+01 2.18369e-04 DD step 230399999 load imb.: force 24.0% Step Time Lambda 230400000 4608000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87334e+03 1.17999e+04 1.39107e+01 5.42284e+01 -8.91563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37244e+04 -1.48233e+04 -1.22963e+05 2.97759e+04 -9.31867e+04 Temperature Pressure (bar) Constr. rmsd 2.91629e+02 1.39978e+01 1.84518e-04 DD step 230404999 load imb.: force 22.6% Step Time Lambda 230405000 4608100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08137e+03 1.19259e+04 1.64848e+01 5.86386e+01 -8.92418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38592e+04 -1.51421e+04 -1.23161e+05 3.07619e+04 -9.23988e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 -6.76999e+01 1.89282e-04 DD step 230409999 load imb.: force 22.0% Step Time Lambda 230410000 4608200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02393e+03 1.19468e+04 1.26258e+01 6.95991e+01 -8.94413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38551e+04 -1.50873e+04 -1.23331e+05 3.07942e+04 -9.25365e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 -4.17869e+00 2.01622e-04 DD step 230414999 load imb.: force 25.0% Step Time Lambda 230415000 4608300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77780e+03 1.20197e+04 9.34091e+00 4.71339e+01 -8.90114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40789e+04 -1.50921e+04 -1.23329e+05 3.07090e+04 -9.26195e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 -4.97972e+01 1.87670e-04 DD step 230419999 load imb.: force 22.0% Step Time Lambda 230420000 4608400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09238e+03 1.18480e+04 2.03631e+01 5.54218e+01 -8.96834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36604e+04 -1.49850e+04 -1.23313e+05 3.06789e+04 -9.26337e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 7.11658e+01 2.07449e-04 DD step 230424999 load imb.: force 22.7% Step Time Lambda 230425000 4608500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01962e+03 1.20832e+04 1.96818e+01 5.33016e+01 -8.96148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41301e+04 -1.50411e+04 -1.23610e+05 3.06295e+04 -9.29808e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -4.58195e+01 2.06757e-04 DD step 230429999 load imb.: force 24.3% Step Time Lambda 230430000 4608600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18862e+03 1.16913e+04 2.15959e+01 4.80023e+01 -8.97161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32198e+04 -1.48724e+04 -1.22859e+05 3.00040e+04 -9.28548e+04 Temperature Pressure (bar) Constr. rmsd 2.93862e+02 -2.61319e+01 1.85560e-04 DD step 230434999 load imb.: force 22.9% Step Time Lambda 230435000 4608700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98651e+03 1.18789e+04 3.33511e+01 6.18838e+01 -8.93770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36263e+04 -1.49972e+04 -1.23040e+05 3.07915e+04 -9.22483e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -1.49929e+01 1.96166e-04 DD step 230439999 load imb.: force 23.0% Step Time Lambda 230440000 4608800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23292e+03 1.18632e+04 1.58511e+01 5.47067e+01 -8.92417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35276e+04 -1.49905e+04 -1.22593e+05 3.05919e+04 -9.20013e+04 Temperature Pressure (bar) Constr. rmsd 2.99620e+02 6.76436e+00 1.89770e-04 DD step 230444999 load imb.: force 21.1% Step Time Lambda 230445000 4608900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97995e+03 1.19836e+04 1.86994e+01 8.64082e+01 -8.92685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39562e+04 -1.50646e+04 -1.23221e+05 3.01117e+04 -9.31090e+04 Temperature Pressure (bar) Constr. rmsd 2.94917e+02 -4.48286e+00 1.79126e-04 DD step 230449999 load imb.: force 23.9% Step Time Lambda 230450000 4609000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96617e+03 1.19115e+04 1.20677e+01 4.13189e+01 -8.89808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45150e+04 -1.48857e+04 -1.23450e+05 3.06083e+04 -9.28421e+04 Temperature Pressure (bar) Constr. rmsd 2.99781e+02 5.77684e+01 1.95109e-04 DD step 230454999 load imb.: force 22.8% Step Time Lambda 230455000 4609100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00938e+03 1.20154e+04 1.35947e+01 8.10770e+01 -8.96216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40422e+04 -1.51717e+04 -1.23716e+05 3.02700e+04 -9.34460e+04 Temperature Pressure (bar) Constr. rmsd 2.96468e+02 -2.46723e+01 1.86630e-04 DD step 230459999 load imb.: force 22.4% Step Time Lambda 230460000 4609200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11699e+03 1.17978e+04 2.35870e+01 5.31973e+01 -8.91479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37621e+04 -1.51248e+04 -1.23043e+05 2.99122e+04 -9.31311e+04 Temperature Pressure (bar) Constr. rmsd 2.92963e+02 3.22288e+01 1.97559e-04 DD step 230464999 load imb.: force 21.8% Step Time Lambda 230465000 4609300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20124e+03 1.17752e+04 9.04448e+00 5.50443e+01 -8.95368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42611e+04 -1.50264e+04 -1.23784e+05 3.03877e+04 -9.33961e+04 Temperature Pressure (bar) Constr. rmsd 2.97620e+02 -2.22752e+01 2.02126e-04 DD step 230469999 load imb.: force 25.1% Step Time Lambda 230470000 4609400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10799e+03 1.19591e+04 1.35720e+01 7.15698e+01 -8.93610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.49264e+04 -1.23447e+05 3.05968e+04 -9.28501e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -4.41816e+01 1.98381e-04 DD step 230474999 load imb.: force 21.7% Step Time Lambda 230475000 4609500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96966e+03 1.19761e+04 1.61691e+01 5.23856e+01 -8.91157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44226e+04 -1.50960e+04 -1.23620e+05 3.05012e+04 -9.31188e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 8.25619e+01 2.05225e-04 DD step 230479999 load imb.: force 23.5% Step Time Lambda 230480000 4609600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22065e+03 1.18713e+04 1.02802e+01 5.61172e+01 -8.97247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42832e+04 -1.48721e+04 -1.23722e+05 3.06365e+04 -9.30851e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 2.02982e+01 1.89176e-04 DD step 230484999 load imb.: force 23.4% Step Time Lambda 230485000 4609700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90436e+03 1.19590e+04 9.83847e+00 5.45940e+01 -8.97442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38781e+04 -1.50627e+04 -1.23757e+05 3.08615e+04 -9.28958e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 5.58369e-01 1.84247e-04 DD step 230489999 load imb.: force 25.0% Step Time Lambda 230490000 4609800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08345e+03 1.20315e+04 1.68590e+01 3.12662e+01 -8.95239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43089e+04 -1.49716e+04 -1.23641e+05 3.02535e+04 -9.33878e+04 Temperature Pressure (bar) Constr. rmsd 2.96306e+02 -4.24426e+01 1.86559e-04 DD step 230494999 load imb.: force 21.3% Step Time Lambda 230495000 4609900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13218e+03 1.17113e+04 2.80828e+01 5.73224e+01 -8.90101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32241e+04 -1.48745e+04 -1.22180e+05 3.05873e+04 -9.15924e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 7.98415e+01 1.94833e-04 DD step 230499999 load imb.: force 23.4% Step Time Lambda 230500000 4610000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22235e+03 1.18165e+04 2.07773e+01 7.83947e+01 -8.88650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40189e+04 -1.49862e+04 -1.22732e+05 3.06710e+04 -9.20611e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 1.03229e+02 1.89192e-04 DD step 230504999 load imb.: force 20.8% Step Time Lambda 230505000 4610100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94409e+03 1.19095e+04 1.34159e+01 6.51629e+01 -8.92871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40598e+04 -1.49484e+04 -1.23363e+05 3.02962e+04 -9.30669e+04 Temperature Pressure (bar) Constr. rmsd 2.96724e+02 7.23332e+01 1.90153e-04 DD step 230509999 load imb.: force 22.2% Step Time Lambda 230510000 4610200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01287e+03 1.18819e+04 2.41464e+01 7.39204e+01 -8.89486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40478e+04 -1.49446e+04 -1.22948e+05 3.04282e+04 -9.25200e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 4.67171e+01 1.89265e-04 DD step 230514999 load imb.: force 21.1% Step Time Lambda 230515000 4610300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00788e+03 1.19549e+04 2.84305e+01 5.34709e+01 -8.91865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36500e+04 -1.49345e+04 -1.22726e+05 3.09102e+04 -9.18162e+04 Temperature Pressure (bar) Constr. rmsd 3.02738e+02 -6.99635e-01 1.93646e-04 DD step 230519999 load imb.: force 19.9% Step Time Lambda 230520000 4610400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02596e+03 1.18902e+04 1.82301e+01 5.74953e+01 -8.91042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34822e+04 -1.48916e+04 -1.22486e+05 3.04439e+04 -9.20422e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 -1.45644e+01 1.93056e-04 DD step 230524999 load imb.: force 20.4% Step Time Lambda 230525000 4610500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96350e+03 1.19144e+04 1.42100e+01 4.98110e+01 -8.94057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44963e+04 -1.49541e+04 -1.23914e+05 3.08141e+04 -9.31000e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 6.36606e+01 1.96399e-04 DD step 230529999 load imb.: force 22.1% Step Time Lambda 230530000 4610600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90189e+03 1.19656e+04 1.93048e+01 7.00395e+01 -8.91474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35073e+04 -1.49567e+04 -1.22655e+05 3.04682e+04 -9.21864e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 -6.10388e+01 1.92201e-04 DD step 230534999 load imb.: force 24.0% Step Time Lambda 230535000 4610700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05152e+03 1.20446e+04 1.79383e+01 3.99742e+01 -8.94702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42740e+04 -1.50835e+04 -1.23674e+05 3.06165e+04 -9.30571e+04 Temperature Pressure (bar) Constr. rmsd 2.99862e+02 1.22083e+01 1.93498e-04 Writing checkpoint, step 230536330 at Thu Apr 9 09:54:43 2015 DD step 230539999 load imb.: force 24.4% Step Time Lambda 230540000 4610800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94388e+03 1.18200e+04 2.24731e+01 6.44029e+01 -8.93361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39384e+04 -1.48727e+04 -1.23296e+05 3.10486e+04 -9.22479e+04 Temperature Pressure (bar) Constr. rmsd 3.04093e+02 1.01267e+02 1.95258e-04 DD step 230544999 load imb.: force 20.3% Step Time Lambda 230545000 4610900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18800e+03 1.19301e+04 1.52408e+01 6.89102e+01 -8.90265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42811e+04 -1.49710e+04 -1.23076e+05 3.09543e+04 -9.21220e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 -5.68869e+01 1.98028e-04 DD step 230549999 load imb.: force 21.9% Step Time Lambda 230550000 4611000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13359e+03 1.19333e+04 1.67796e+01 5.50247e+01 -8.89688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39201e+04 -1.50706e+04 -1.22821e+05 3.06487e+04 -9.21722e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 -2.28061e+01 2.10994e-04 DD step 230554999 load imb.: force 24.9% Step Time Lambda 230555000 4611100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00364e+03 1.19346e+04 1.96052e+01 4.23121e+01 -8.90833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40802e+04 -1.50308e+04 -1.23194e+05 3.07966e+04 -9.23976e+04 Temperature Pressure (bar) Constr. rmsd 3.01625e+02 1.19733e+01 2.24021e-04 DD step 230559999 load imb.: force 22.6% Step Time Lambda 230560000 4611200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11635e+03 1.20286e+04 2.20066e+01 3.49523e+01 -8.93289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43729e+04 -1.51634e+04 -1.23663e+05 3.05373e+04 -9.31260e+04 Temperature Pressure (bar) Constr. rmsd 2.99086e+02 -7.68819e+01 2.10983e-04 DD step 230564999 load imb.: force 22.5% Step Time Lambda 230565000 4611300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91008e+03 1.18369e+04 1.79538e+01 6.63195e+01 -8.97057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33227e+04 -1.49819e+04 -1.23179e+05 3.04533e+04 -9.27258e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 3.47590e-01 1.85365e-04 DD step 230569999 load imb.: force 22.7% Step Time Lambda 230570000 4611400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40450e+03 1.19528e+04 1.62506e+01 8.40108e+01 -8.91833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38634e+04 -1.52103e+04 -1.22799e+05 3.03512e+04 -9.24482e+04 Temperature Pressure (bar) Constr. rmsd 2.97263e+02 5.74249e+01 1.85033e-04 DD step 230574999 load imb.: force 21.6% Step Time Lambda 230575000 4611500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03704e+03 1.19268e+04 1.89526e+01 6.14231e+01 -8.84977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40143e+04 -1.52190e+04 -1.22687e+05 3.01051e+04 -9.25816e+04 Temperature Pressure (bar) Constr. rmsd 2.94853e+02 -1.04861e+02 1.92653e-04 DD step 230579999 load imb.: force 19.2% Step Time Lambda 230580000 4611600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11603e+03 1.18296e+04 1.68910e+01 5.01873e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37324e+04 -1.51446e+04 -1.23016e+05 3.03852e+04 -9.26305e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 -3.41307e+01 1.92253e-04 DD step 230584999 load imb.: force 21.6% Step Time Lambda 230585000 4611700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05603e+03 1.18967e+04 1.66120e+01 6.06413e+01 -8.93118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40120e+04 -1.50463e+04 -1.23340e+05 3.01038e+04 -9.32363e+04 Temperature Pressure (bar) Constr. rmsd 2.94840e+02 1.93427e+01 2.03469e-04 DD step 230589999 load imb.: force 21.3% Step Time Lambda 230590000 4611800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80996e+03 1.17836e+04 1.94833e+01 5.21629e+01 -8.94826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35598e+04 -1.48152e+04 -1.23193e+05 3.05385e+04 -9.26540e+04 Temperature Pressure (bar) Constr. rmsd 2.99097e+02 1.40771e+01 1.96375e-04 DD step 230594999 load imb.: force 19.6% Step Time Lambda 230595000 4611900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11454e+03 1.19911e+04 2.16164e+01 5.35660e+01 -8.91770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39233e+04 -1.50759e+04 -1.22995e+05 3.07511e+04 -9.22443e+04 Temperature Pressure (bar) Constr. rmsd 3.01180e+02 8.11826e+01 2.06539e-04 DD step 230599999 load imb.: force 19.6% Step Time Lambda 230600000 4612000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17037e+03 1.19341e+04 2.50161e+01 5.44904e+01 -8.93202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40447e+04 -1.50452e+04 -1.23226e+05 3.07831e+04 -9.24429e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 9.00811e+00 1.85894e-04 DD step 230604999 load imb.: force 21.8% Step Time Lambda 230605000 4612100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93096e+03 1.18261e+04 1.38233e+01 5.91787e+01 -8.89693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37530e+04 -1.49532e+04 -1.22845e+05 3.06999e+04 -9.21455e+04 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 2.24615e+01 2.05263e-04 DD step 230609999 load imb.: force 22.2% Step Time Lambda 230610000 4612200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12060e+03 1.18610e+04 1.34787e+01 7.25817e+01 -8.96159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39068e+04 -1.52045e+04 -1.23660e+05 3.05867e+04 -9.30728e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 3.21857e+01 2.09896e-04 DD step 230614999 load imb.: force 24.2% Step Time Lambda 230615000 4612300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96761e+03 1.20308e+04 1.78865e+01 5.70471e+01 -8.90096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42048e+04 -1.50768e+04 -1.23218e+05 3.02897e+04 -9.29281e+04 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 -5.25892e+01 1.84022e-04 DD step 230619999 load imb.: force 20.9% Step Time Lambda 230620000 4612400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98363e+03 1.18381e+04 8.80815e+00 4.22312e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36725e+04 -1.49432e+04 -1.23065e+05 3.04033e+04 -9.26621e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 -9.07687e+01 1.83270e-04 DD step 230624999 load imb.: force 24.0% Step Time Lambda 230625000 4612500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02140e+03 1.19490e+04 2.62392e+01 6.17160e+01 -8.98548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.49760e+04 -1.23877e+05 3.03342e+04 -9.35427e+04 Temperature Pressure (bar) Constr. rmsd 2.97097e+02 5.29666e+01 1.85057e-04 DD step 230629999 load imb.: force 21.5% Step Time Lambda 230630000 4612600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03922e+03 1.19071e+04 1.56986e+01 5.13060e+01 -8.86489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46513e+04 -1.50646e+04 -1.23352e+05 3.03157e+04 -9.30359e+04 Temperature Pressure (bar) Constr. rmsd 2.96915e+02 6.28266e+01 1.95238e-04 DD step 230634999 load imb.: force 25.1% Step Time Lambda 230635000 4612700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04514e+03 1.17731e+04 2.06695e+01 7.16513e+01 -8.88981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38860e+04 -1.49846e+04 -1.22858e+05 3.08296e+04 -9.20286e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 -5.80518e+01 1.95786e-04 DD step 230639999 load imb.: force 23.0% Step Time Lambda 230640000 4612800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10782e+03 1.18337e+04 2.31512e+01 5.54578e+01 -8.90145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39692e+04 -1.49137e+04 -1.22877e+05 3.08151e+04 -9.20621e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 5.25660e+01 2.08170e-04 DD step 230644999 load imb.: force 21.5% Step Time Lambda 230645000 4612900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03652e+03 1.18835e+04 1.95169e+01 5.25699e+01 -8.97869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35730e+04 -1.50549e+04 -1.23423e+05 3.07703e+04 -9.26523e+04 Temperature Pressure (bar) Constr. rmsd 3.01368e+02 -6.90353e+01 1.85587e-04 DD step 230649999 load imb.: force 23.4% Step Time Lambda 230650000 4613000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05474e+03 1.20459e+04 3.41445e+01 7.95317e+01 -8.94079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41153e+04 -1.51539e+04 -1.23463e+05 3.04741e+04 -9.29887e+04 Temperature Pressure (bar) Constr. rmsd 2.98467e+02 -5.29937e+01 2.03671e-04 DD step 230654999 load imb.: force 23.2% Step Time Lambda 230655000 4613100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85319e+03 1.18041e+04 9.55110e+00 5.94927e+01 -8.86070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33410e+04 -1.49440e+04 -1.22166e+05 3.06212e+04 -9.15445e+04 Temperature Pressure (bar) Constr. rmsd 2.99908e+02 -4.29246e+01 1.81455e-04 DD step 230659999 load imb.: force 22.8% Step Time Lambda 230660000 4613200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00251e+03 1.17569e+04 8.65366e+00 6.92318e+01 -9.00653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41538e+04 -1.50261e+04 -1.24408e+05 3.08487e+04 -9.35591e+04 Temperature Pressure (bar) Constr. rmsd 3.02135e+02 5.30438e+01 2.03890e-04 DD step 230664999 load imb.: force 22.8% Step Time Lambda 230665000 4613300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14764e+03 1.18055e+04 8.69299e+00 6.74082e+01 -8.95051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38595e+04 -1.51110e+04 -1.23446e+05 3.08709e+04 -9.25755e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 -4.19085e+01 1.91185e-04 DD step 230669999 load imb.: force 25.5% Step Time Lambda 230670000 4613400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23642e+03 1.17814e+04 1.58021e+01 3.85140e+01 -8.95965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38377e+04 -1.50117e+04 -1.23374e+05 3.08313e+04 -9.25425e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -1.09464e+02 1.96002e-04 DD step 230674999 load imb.: force 21.9% Step Time Lambda 230675000 4613500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05071e+03 1.17627e+04 2.63727e+01 5.46210e+01 -8.90514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37041e+04 -1.50488e+04 -1.22910e+05 3.07482e+04 -9.21617e+04 Temperature Pressure (bar) Constr. rmsd 3.01151e+02 -2.32412e+01 1.98664e-04 DD step 230679999 load imb.: force 21.0% Step Time Lambda 230680000 4613600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07567e+03 1.19140e+04 2.22921e+01 5.80829e+01 -8.97837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35741e+04 -1.50926e+04 -1.23380e+05 3.08070e+04 -9.25733e+04 Temperature Pressure (bar) Constr. rmsd 3.01727e+02 -4.28836e+01 1.99585e-04 DD step 230684999 load imb.: force 25.0% Step Time Lambda 230685000 4613700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95091e+03 1.18738e+04 1.06428e+01 6.59296e+01 -8.88372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42533e+04 -1.50804e+04 -1.23270e+05 3.04798e+04 -9.27898e+04 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 2.08135e+01 1.98801e-04 DD step 230689999 load imb.: force 26.1% Step Time Lambda 230690000 4613800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92106e+03 1.19554e+04 3.08603e+01 5.28290e+01 -8.94573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36563e+04 -1.50221e+04 -1.23176e+05 3.09644e+04 -9.22111e+04 Temperature Pressure (bar) Constr. rmsd 3.03269e+02 2.98425e+01 1.90070e-04 DD step 230694999 load imb.: force 23.6% Step Time Lambda 230695000 4613900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91183e+03 1.18343e+04 1.00582e+01 8.51018e+01 -8.90197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40755e+04 -1.49072e+04 -1.23161e+05 3.06167e+04 -9.25444e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 2.72964e+01 2.07749e-04 DD step 230699999 load imb.: force 24.9% Step Time Lambda 230700000 4614000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01662e+03 1.17342e+04 3.73210e+01 5.25102e+01 -8.96024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33960e+04 -1.49876e+04 -1.23145e+05 3.06643e+04 -9.24811e+04 Temperature Pressure (bar) Constr. rmsd 3.00329e+02 -5.74056e+01 1.94897e-04 DD step 230704999 load imb.: force 20.1% Step Time Lambda 230705000 4614100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06144e+03 1.20311e+04 3.28607e+01 4.61664e+01 -8.93665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40956e+04 -1.51278e+04 -1.23418e+05 3.02750e+04 -9.31434e+04 Temperature Pressure (bar) Constr. rmsd 2.96516e+02 3.03377e+01 1.97431e-04 DD step 230709999 load imb.: force 18.7% Step Time Lambda 230710000 4614200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91614e+03 1.19348e+04 1.97711e+01 5.33314e+01 -8.91065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44287e+04 -1.50300e+04 -1.23641e+05 3.05480e+04 -9.30931e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 7.11586e+01 1.82489e-04 DD step 230714999 load imb.: force 23.4% Step Time Lambda 230715000 4614300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81706e+03 1.20670e+04 1.47022e+01 6.70840e+01 -8.89365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38151e+04 -1.50482e+04 -1.22834e+05 3.06878e+04 -9.21462e+04 Temperature Pressure (bar) Constr. rmsd 3.00560e+02 -9.18801e+01 1.93357e-04 DD step 230719999 load imb.: force 20.9% Step Time Lambda 230720000 4614400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10263e+03 1.20798e+04 1.51702e+01 6.07297e+01 -8.97964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43248e+04 -1.51203e+04 -1.23983e+05 3.06997e+04 -9.32835e+04 Temperature Pressure (bar) Constr. rmsd 3.00676e+02 4.13814e+01 1.95795e-04 DD step 230724999 load imb.: force 24.1% Step Time Lambda 230725000 4614500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80889e+03 1.19831e+04 1.47352e+01 6.89383e+01 -8.85308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33252e+04 -1.49423e+04 -1.21923e+05 3.07936e+04 -9.11290e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 -2.77833e+01 1.99737e-04 DD step 230729999 load imb.: force 20.6% Step Time Lambda 230730000 4614600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08910e+03 1.19717e+04 1.89174e+01 7.24204e+01 -8.90113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40533e+04 -1.50619e+04 -1.22974e+05 3.07125e+04 -9.22619e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 -1.82520e+01 1.99715e-04 DD step 230734999 load imb.: force 21.8% Step Time Lambda 230735000 4614700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82807e+03 1.18771e+04 1.80278e+01 5.44033e+01 -8.94353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34835e+04 -1.49184e+04 -1.23060e+05 3.05680e+04 -9.24915e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 1.94156e+01 1.90959e-04 DD step 230739999 load imb.: force 23.0% Step Time Lambda 230740000 4614800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20187e+03 1.20567e+04 1.88871e+01 6.83035e+01 -8.98707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37162e+04 -1.51737e+04 -1.23415e+05 3.07381e+04 -9.26768e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -6.87895e+01 1.98038e-04 DD step 230744999 load imb.: force 23.2% Step Time Lambda 230745000 4614900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94225e+03 1.18335e+04 1.85024e+01 6.52212e+01 -8.96299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36346e+04 -1.49852e+04 -1.23390e+05 3.10241e+04 -9.23661e+04 Temperature Pressure (bar) Constr. rmsd 3.03853e+02 -5.75895e+01 2.03095e-04 DD step 230749999 load imb.: force 20.7% Step Time Lambda 230750000 4615000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01722e+03 1.20318e+04 2.84376e+01 4.56208e+01 -8.88226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41590e+04 -1.50931e+04 -1.22952e+05 3.06998e+04 -9.22518e+04 Temperature Pressure (bar) Constr. rmsd 3.00677e+02 -2.78547e+01 1.93040e-04 DD step 230754999 load imb.: force 23.9% Step Time Lambda 230755000 4615100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99241e+03 1.17729e+04 2.79133e+01 8.58536e+01 -8.94416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39934e+04 -1.48702e+04 -1.23426e+05 3.04295e+04 -9.29966e+04 Temperature Pressure (bar) Constr. rmsd 2.98030e+02 -8.08276e+01 1.98155e-04 DD step 230759999 load imb.: force 25.7% Step Time Lambda 230760000 4615200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11190e+03 1.18977e+04 2.02667e+01 3.33051e+01 -8.93431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39753e+04 -1.49659e+04 -1.23221e+05 3.06712e+04 -9.25498e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 -5.30969e+01 1.88557e-04 DD step 230764999 load imb.: force 24.1% Step Time Lambda 230765000 4615300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95299e+03 1.20870e+04 2.71215e+01 7.24209e+01 -8.92829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41836e+04 -1.51186e+04 -1.23446e+05 3.08882e+04 -9.25573e+04 Temperature Pressure (bar) Constr. rmsd 3.02522e+02 4.55570e+01 1.87388e-04 DD step 230769999 load imb.: force 29.4% Step Time Lambda 230770000 4615400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91872e+03 1.19678e+04 2.46151e+01 5.82607e+01 -8.92543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40722e+04 -1.50431e+04 -1.23400e+05 3.01641e+04 -9.32362e+04 Temperature Pressure (bar) Constr. rmsd 2.95430e+02 1.92858e+01 1.94194e-04 DD step 230774999 load imb.: force 25.4% Step Time Lambda 230775000 4615500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82754e+03 1.20257e+04 3.13007e+01 7.34151e+01 -8.91747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39412e+04 -1.49287e+04 -1.23087e+05 3.05282e+04 -9.25584e+04 Temperature Pressure (bar) Constr. rmsd 2.98997e+02 -2.43310e+01 1.98840e-04 DD step 230779999 load imb.: force 22.7% Step Time Lambda 230780000 4615600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93600e+03 1.20091e+04 1.73798e+01 5.44039e+01 -8.86541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41554e+04 -1.50055e+04 -1.22798e+05 3.08255e+04 -9.19727e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 -2.00304e+01 2.08116e-04 DD step 230784999 load imb.: force 21.2% Step Time Lambda 230785000 4615700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10231e+03 1.20089e+04 3.62977e+01 4.13334e+01 -8.87272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42158e+04 -1.51048e+04 -1.22859e+05 3.12492e+04 -9.16098e+04 Temperature Pressure (bar) Constr. rmsd 3.06058e+02 -5.66446e+01 1.93009e-04 DD step 230789999 load imb.: force 23.9% Step Time Lambda 230790000 4615800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20614e+03 1.19218e+04 2.25932e+01 6.27084e+01 -8.94271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41428e+04 -1.51243e+04 -1.23481e+05 3.07065e+04 -9.27746e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 7.13021e+01 1.97259e-04 DD step 230794999 load imb.: force 23.9% Step Time Lambda 230795000 4615900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11167e+03 1.18121e+04 1.88208e+01 9.24606e+01 -8.94317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34853e+04 -1.49125e+04 -1.22794e+05 3.06995e+04 -9.20950e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 -1.87474e+01 1.86865e-04 DD step 230799999 load imb.: force 22.2% Step Time Lambda 230800000 4616000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03337e+03 1.20590e+04 2.06416e+01 6.08027e+01 -8.96865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42084e+04 -1.51293e+04 -1.23850e+05 3.09328e+04 -9.29176e+04 Temperature Pressure (bar) Constr. rmsd 3.02959e+02 2.04717e+01 1.93195e-04 DD step 230804999 load imb.: force 24.0% Step Time Lambda 230805000 4616100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97532e+03 1.18767e+04 2.59882e+01 6.12977e+01 -8.88966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39369e+04 -1.49927e+04 -1.22887e+05 3.08163e+04 -9.20706e+04 Temperature Pressure (bar) Constr. rmsd 3.01818e+02 -7.50486e+01 2.03954e-04 DD step 230809999 load imb.: force 23.1% Step Time Lambda 230810000 4616200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95813e+03 1.17254e+04 1.89694e+01 8.88331e+01 -8.98094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39905e+04 -1.48929e+04 -1.23902e+05 3.07254e+04 -9.31761e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 -5.74227e+01 2.03166e-04 DD step 230814999 load imb.: force 24.2% Step Time Lambda 230815000 4616300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94169e+03 1.17293e+04 2.43109e+01 5.08296e+01 -8.91665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40543e+04 -1.49001e+04 -1.23375e+05 3.07669e+04 -9.26078e+04 Temperature Pressure (bar) Constr. rmsd 3.01335e+02 -3.75926e+01 1.95279e-04 DD step 230819999 load imb.: force 24.9% Step Time Lambda 230820000 4616400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00550e+03 1.20595e+04 1.60389e+01 8.37337e+01 -8.91246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39401e+04 -1.50422e+04 -1.22942e+05 3.06160e+04 -9.23261e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -3.45588e+00 1.97533e-04 DD step 230824999 load imb.: force 23.1% Step Time Lambda 230825000 4616500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17160e+03 1.18569e+04 1.08050e+01 6.38429e+01 -8.92767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43354e+04 -1.50062e+04 -1.23515e+05 3.10811e+04 -9.24340e+04 Temperature Pressure (bar) Constr. rmsd 3.04412e+02 5.04973e+01 1.92828e-04 DD step 230829999 load imb.: force 23.3% Step Time Lambda 230830000 4616600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23706e+03 1.20001e+04 3.16901e+01 5.65600e+01 -8.88643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41449e+04 -1.51882e+04 -1.22872e+05 3.03577e+04 -9.25144e+04 Temperature Pressure (bar) Constr. rmsd 2.97326e+02 4.68608e+01 1.94963e-04 DD step 230834999 load imb.: force 22.5% Step Time Lambda 230835000 4616700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13602e+03 1.18853e+04 2.00125e+01 3.83666e+01 -8.89495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35894e+04 -1.49904e+04 -1.22450e+05 3.08989e+04 -9.15506e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 -2.04985e+01 2.01577e-04 DD step 230839999 load imb.: force 20.7% Step Time Lambda 230840000 4616800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14073e+03 1.19077e+04 1.13122e+01 6.66839e+01 -9.00257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40490e+04 -1.50832e+04 -1.24032e+05 3.05960e+04 -9.34356e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 -3.66453e+01 1.95664e-04 DD step 230844999 load imb.: force 26.4% Step Time Lambda 230845000 4616900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02294e+03 1.19277e+04 1.75050e+01 5.09213e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40072e+04 -1.50964e+04 -1.23462e+05 3.07786e+04 -9.26833e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 1.41047e+01 1.97599e-04 DD step 230849999 load imb.: force 24.3% Step Time Lambda 230850000 4617000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97689e+03 1.18310e+04 2.46428e+01 3.19151e+01 -8.97021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38370e+04 -1.48729e+04 -1.23548e+05 3.06927e+04 -9.28548e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 1.77861e+01 1.89161e-04 DD step 230854999 load imb.: force 22.1% Step Time Lambda 230855000 4617100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20430e+03 1.18134e+04 1.05206e+01 7.88380e+01 -8.93030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39445e+04 -1.50270e+04 -1.23167e+05 3.09109e+04 -9.22565e+04 Temperature Pressure (bar) Constr. rmsd 3.02745e+02 1.06224e+01 2.09130e-04 DD step 230859999 load imb.: force 22.6% Step Time Lambda 230860000 4617200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03994e+03 1.17650e+04 1.29016e+01 4.09729e+01 -8.91280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36717e+04 -1.50145e+04 -1.22955e+05 3.04132e+04 -9.25422e+04 Temperature Pressure (bar) Constr. rmsd 2.97870e+02 -7.03313e+00 1.91911e-04 DD step 230864999 load imb.: force 27.7% Step Time Lambda 230865000 4617300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01766e+03 1.21234e+04 1.77792e+01 5.73536e+01 -8.91065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40420e+04 -1.50656e+04 -1.22998e+05 3.09303e+04 -9.20676e+04 Temperature Pressure (bar) Constr. rmsd 3.02935e+02 4.27519e+01 1.98118e-04 DD step 230869999 load imb.: force 24.7% Step Time Lambda 230870000 4617400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98133e+03 1.19963e+04 1.49663e+01 6.62180e+01 -8.91408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41066e+04 -1.50763e+04 -1.23265e+05 3.13501e+04 -9.19149e+04 Temperature Pressure (bar) Constr. rmsd 3.07046e+02 -5.07167e+01 1.94102e-04 DD step 230874999 load imb.: force 22.7% Step Time Lambda 230875000 4617500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06001e+03 1.19033e+04 1.25959e+01 6.81689e+01 -8.88180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41757e+04 -1.50296e+04 -1.22979e+05 3.04102e+04 -9.25689e+04 Temperature Pressure (bar) Constr. rmsd 2.97841e+02 -3.93152e+01 1.99632e-04 DD step 230879999 load imb.: force 18.7% Step Time Lambda 230880000 4617600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98501e+03 1.17464e+04 2.63982e+01 4.37694e+01 -8.93450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38766e+04 -1.48739e+04 -1.23294e+05 3.10251e+04 -9.22688e+04 Temperature Pressure (bar) Constr. rmsd 3.03864e+02 -4.06767e+01 2.08774e-04 DD step 230884999 load imb.: force 21.9% Step Time Lambda 230885000 4617700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05264e+03 1.19339e+04 1.04706e+01 4.57227e+01 -8.95898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41113e+04 -1.51171e+04 -1.23776e+05 3.05512e+04 -9.32243e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 3.56494e+01 1.96799e-04 DD step 230889999 load imb.: force 22.5% Step Time Lambda 230890000 4617800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16495e+03 1.19319e+04 1.96948e+01 5.25222e+01 -8.89516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38614e+04 -1.50324e+04 -1.22676e+05 3.09205e+04 -9.17558e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 -6.59702e+00 1.93520e-04 DD step 230894999 load imb.: force 20.9% Step Time Lambda 230895000 4617900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96846e+03 1.18177e+04 1.09838e+01 5.53721e+01 -8.92599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39716e+04 -1.48179e+04 -1.23197e+05 3.10081e+04 -9.21888e+04 Temperature Pressure (bar) Constr. rmsd 3.03696e+02 1.03196e+02 2.09526e-04 DD step 230899999 load imb.: force 21.7% Step Time Lambda 230900000 4618000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03330e+03 1.19361e+04 1.05523e+01 6.02263e+01 -8.94685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34649e+04 -1.49851e+04 -1.22878e+05 3.07246e+04 -9.21538e+04 Temperature Pressure (bar) Constr. rmsd 3.00920e+02 -2.45529e+01 1.93311e-04 DD step 230904999 load imb.: force 21.9% Step Time Lambda 230905000 4618100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01665e+03 1.19336e+04 1.85819e+01 5.71552e+01 -8.93052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39781e+04 -1.50549e+04 -1.23312e+05 3.09293e+04 -9.23829e+04 Temperature Pressure (bar) Constr. rmsd 3.02925e+02 -3.58233e+01 2.04802e-04 DD step 230909999 load imb.: force 20.9% Step Time Lambda 230910000 4618200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12734e+03 1.20028e+04 1.40502e+01 5.11489e+01 -8.93935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34007e+04 -1.51499e+04 -1.22749e+05 3.07717e+04 -9.19770e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 -7.22322e+01 2.02000e-04 DD step 230914999 load imb.: force 21.9% Step Time Lambda 230915000 4618300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05603e+03 1.19105e+04 2.80491e+01 6.07410e+01 -8.95990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40814e+04 -1.50753e+04 -1.23700e+05 3.06519e+04 -9.30485e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 6.98218e+01 1.82522e-04 DD step 230919999 load imb.: force 26.8% Step Time Lambda 230920000 4618400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91896e+03 1.19529e+04 1.85580e+01 5.56612e+01 -8.85196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42996e+04 -1.49353e+04 -1.22808e+05 3.08598e+04 -9.19486e+04 Temperature Pressure (bar) Constr. rmsd 3.02244e+02 6.71099e+01 1.94246e-04 DD step 230924999 load imb.: force 20.5% Step Time Lambda 230925000 4618500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96792e+03 1.18128e+04 1.27231e+01 3.78431e+01 -8.92026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42012e+04 -1.49214e+04 -1.23494e+05 3.07714e+04 -9.27225e+04 Temperature Pressure (bar) Constr. rmsd 3.01378e+02 1.45379e+01 1.96576e-04 DD step 230929999 load imb.: force 24.2% Step Time Lambda 230930000 4618600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88228e+03 1.18359e+04 1.56305e+01 5.61801e+01 -8.94548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35831e+04 -1.49055e+04 -1.23153e+05 3.07124e+04 -9.24410e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 -4.30232e+01 1.99328e-04 DD step 230934999 load imb.: force 24.2% Step Time Lambda 230935000 4618700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96721e+03 1.19556e+04 1.52003e+01 5.57347e+01 -8.88871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41156e+04 -1.48944e+04 -1.22903e+05 3.10529e+04 -9.18504e+04 Temperature Pressure (bar) Constr. rmsd 3.04136e+02 7.99393e+01 2.02292e-04 DD step 230939999 load imb.: force 25.4% Step Time Lambda 230940000 4618800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07585e+03 1.19315e+04 1.05096e+01 6.46209e+01 -8.88700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46802e+04 -1.50222e+04 -1.23490e+05 3.07181e+04 -9.27717e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 1.10596e+02 2.06100e-04 DD step 230944999 load imb.: force 24.3% Step Time Lambda 230945000 4618900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03476e+03 1.20245e+04 1.81643e+01 7.26167e+01 -8.93687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43224e+04 -1.50199e+04 -1.23561e+05 3.03041e+04 -9.32569e+04 Temperature Pressure (bar) Constr. rmsd 2.96802e+02 7.24705e+00 1.94570e-04 DD step 230949999 load imb.: force 27.0% Step Time Lambda 230950000 4619000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93007e+03 1.18515e+04 1.12396e+01 4.30902e+01 -8.89060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36367e+04 -1.49691e+04 -1.22676e+05 3.03563e+04 -9.23196e+04 Temperature Pressure (bar) Constr. rmsd 2.97313e+02 -7.51137e+01 1.87387e-04 DD step 230954999 load imb.: force 24.0% Step Time Lambda 230955000 4619100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19055e+03 1.19442e+04 1.98379e+01 4.52182e+01 -8.88326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42051e+04 -1.52762e+04 -1.23114e+05 3.01673e+04 -9.29468e+04 Temperature Pressure (bar) Constr. rmsd 2.95462e+02 4.17586e+00 1.98892e-04 DD step 230959999 load imb.: force 19.8% Step Time Lambda 230960000 4619200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09957e+03 1.22199e+04 2.46306e+01 5.39670e+01 -8.91071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.51770e+04 -1.23622e+05 3.05410e+04 -9.30813e+04 Temperature Pressure (bar) Constr. rmsd 2.99122e+02 3.92193e+01 1.96598e-04 DD step 230964999 load imb.: force 18.5% Step Time Lambda 230965000 4619300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96686e+03 1.19463e+04 1.57505e+01 5.70648e+01 -8.89567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34699e+04 -1.48608e+04 -1.22301e+05 3.07947e+04 -9.15067e+04 Temperature Pressure (bar) Constr. rmsd 3.01607e+02 -1.26949e+02 1.88436e-04 DD step 230969999 load imb.: force 19.9% Step Time Lambda 230970000 4619400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24140e+03 1.16449e+04 2.85960e+01 3.85383e+01 -8.97985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33945e+04 -1.49632e+04 -1.23203e+05 3.05513e+04 -9.26515e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 1.60476e+01 1.99200e-04 DD step 230974999 load imb.: force 23.2% Step Time Lambda 230975000 4619500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97698e+03 1.19144e+04 1.20414e+01 5.04956e+01 -8.93103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42293e+04 -1.50690e+04 -1.23655e+05 3.01579e+04 -9.34967e+04 Temperature Pressure (bar) Constr. rmsd 2.95370e+02 -4.62137e+01 1.88804e-04 DD step 230979999 load imb.: force 21.6% Step Time Lambda 230980000 4619600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06309e+03 1.19880e+04 1.43057e+01 4.89410e+01 -8.97542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40334e+04 -1.51013e+04 -1.23775e+05 3.09365e+04 -9.28382e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 -6.98283e+01 1.98428e-04 DD step 230984999 load imb.: force 22.1% Step Time Lambda 230985000 4619700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96688e+03 1.18230e+04 2.86218e+01 5.59063e+01 -8.92802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36850e+04 -1.48818e+04 -1.22973e+05 3.11562e+04 -9.18163e+04 Temperature Pressure (bar) Constr. rmsd 3.05147e+02 -1.30800e+02 2.02870e-04 DD step 230989999 load imb.: force 21.9% Step Time Lambda 230990000 4619800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13959e+03 1.17660e+04 6.84125e+00 5.02484e+01 -8.89835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34140e+04 -1.49265e+04 -1.22361e+05 3.08311e+04 -9.15301e+04 Temperature Pressure (bar) Constr. rmsd 3.01963e+02 1.59941e+01 1.94132e-04 DD step 230994999 load imb.: force 23.4% Step Time Lambda 230995000 4619900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93773e+03 1.21185e+04 1.00005e+01 5.35862e+01 -8.91835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41243e+04 -1.50797e+04 -1.23268e+05 3.06177e+04 -9.26500e+04 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 4.48925e+00 2.05999e-04 Writing checkpoint, step 230999990 at Thu Apr 9 10:09:43 2015 DD step 230999999 load imb.: force 22.4% Step Time Lambda 231000000 4620000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03391e+03 1.18343e+04 1.47685e+01 5.65687e+01 -8.96018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39526e+04 -1.49816e+04 -1.23596e+05 3.05950e+04 -9.30015e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 4.21429e+01 2.03461e-04 DD step 231004999 load imb.: force 21.1% Step Time Lambda 231005000 4620100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90643e+03 1.17617e+04 1.16143e+01 7.72542e+01 -8.94568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38013e+04 -1.50580e+04 -1.23559e+05 3.08362e+04 -9.27230e+04 Temperature Pressure (bar) Constr. rmsd 3.02013e+02 -5.30684e+01 1.97501e-04 DD step 231009999 load imb.: force 25.5% Step Time Lambda 231010000 4620200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21733e+03 1.18127e+04 2.48089e+01 5.11595e+01 -8.96681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44273e+04 -1.50725e+04 -1.24062e+05 3.04271e+04 -9.36347e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 1.62388e+02 1.90349e-04 DD step 231014999 load imb.: force 22.8% Step Time Lambda 231015000 4620300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00908e+03 1.18250e+04 1.92202e+01 8.26914e+01 -8.91397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36505e+04 -1.49071e+04 -1.22761e+05 3.07062e+04 -9.20551e+04 Temperature Pressure (bar) Constr. rmsd 3.00740e+02 5.98901e+01 1.91856e-04 DD step 231019999 load imb.: force 21.8% Step Time Lambda 231020000 4620400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04158e+03 1.19568e+04 2.69125e+01 7.64921e+01 -8.91421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34733e+04 -1.50369e+04 -1.22551e+05 3.05889e+04 -9.19616e+04 Temperature Pressure (bar) Constr. rmsd 2.99591e+02 -3.42808e+01 1.88841e-04 DD step 231024999 load imb.: force 20.6% Step Time Lambda 231025000 4620500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02336e+03 1.20846e+04 1.17099e+01 7.96466e+01 -8.89110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36181e+04 -1.50257e+04 -1.22356e+05 3.05929e+04 -9.17626e+04 Temperature Pressure (bar) Constr. rmsd 2.99631e+02 -1.26912e+02 1.84612e-04 DD step 231029999 load imb.: force 23.3% Step Time Lambda 231030000 4620600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05303e+03 1.18840e+04 1.25412e+01 6.02709e+01 -8.92260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39052e+04 -1.50364e+04 -1.23158e+05 3.08166e+04 -9.23411e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 -2.65068e+01 1.96185e-04 DD step 231034999 load imb.: force 21.6% Step Time Lambda 231035000 4620700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05831e+03 1.19678e+04 8.02747e+00 4.54985e+01 -8.89103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47262e+04 -1.51019e+04 -1.23659e+05 3.04927e+04 -9.31660e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -5.86178e+01 2.02285e-04 DD step 231039999 load imb.: force 20.2% Step Time Lambda 231040000 4620800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93268e+03 1.19627e+04 6.97748e+00 2.93953e+01 -8.91375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36721e+04 -1.50509e+04 -1.22929e+05 3.07604e+04 -9.21684e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 5.63434e+01 1.96473e-04 DD step 231044999 load imb.: force 22.8% Step Time Lambda 231045000 4620900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30787e+03 1.18920e+04 1.90461e+01 6.27884e+01 -8.94205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41463e+04 -1.51658e+04 -1.23451e+05 3.02017e+04 -9.32492e+04 Temperature Pressure (bar) Constr. rmsd 2.95799e+02 6.19030e+01 1.90869e-04 DD step 231049999 load imb.: force 25.3% Step Time Lambda 231050000 4621000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97554e+03 1.19440e+04 9.19047e+00 5.24740e+01 -8.91252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35675e+04 -1.49333e+04 -1.22645e+05 3.01116e+04 -9.25331e+04 Temperature Pressure (bar) Constr. rmsd 2.94917e+02 -5.94683e+01 1.94330e-04 DD step 231054999 load imb.: force 23.9% Step Time Lambda 231055000 4621100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98674e+03 1.17807e+04 1.41178e+01 4.89813e+01 -8.93850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38738e+04 -1.50539e+04 -1.23482e+05 3.06697e+04 -9.28124e+04 Temperature Pressure (bar) Constr. rmsd 3.00382e+02 1.80222e+01 1.89721e-04 DD step 231059999 load imb.: force 24.2% Step Time Lambda 231060000 4621200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11759e+03 1.18484e+04 2.01912e+01 5.43565e+01 -8.95477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33417e+04 -1.49853e+04 -1.22834e+05 3.05296e+04 -9.23046e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 -4.09380e+00 1.99157e-04 DD step 231064999 load imb.: force 21.9% Step Time Lambda 231065000 4621300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95880e+03 1.17251e+04 1.87244e+01 5.35161e+01 -8.93002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35692e+04 -1.49897e+04 -1.23103e+05 3.05832e+04 -9.25199e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 -5.30326e+01 1.92631e-04 DD step 231069999 load imb.: force 25.5% Step Time Lambda 231070000 4621400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23190e+03 1.19258e+04 1.26649e+01 6.91819e+01 -8.91052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45826e+04 -1.49928e+04 -1.23441e+05 3.03696e+04 -9.30714e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 4.75907e+01 1.95715e-04 DD step 231074999 load imb.: force 23.0% Step Time Lambda 231075000 4621500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11593e+03 1.19487e+04 1.93200e+01 4.79133e+01 -8.89500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41474e+04 -1.50471e+04 -1.23013e+05 3.06498e+04 -9.23628e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 5.36174e+01 2.01405e-04 DD step 231079999 load imb.: force 24.7% Step Time Lambda 231080000 4621600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14266e+03 1.18555e+04 2.52138e+01 5.59548e+01 -8.89243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40900e+04 -1.51380e+04 -1.23073e+05 3.04740e+04 -9.25990e+04 Temperature Pressure (bar) Constr. rmsd 2.98465e+02 6.90363e+01 1.93687e-04 DD step 231084999 load imb.: force 22.9% Step Time Lambda 231085000 4621700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16389e+03 1.17691e+04 1.10520e+01 5.87845e+01 -8.91267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36977e+04 -1.49946e+04 -1.22816e+05 3.04069e+04 -9.24093e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 2.01432e+01 1.96236e-04 DD step 231089999 load imb.: force 23.5% Step Time Lambda 231090000 4621800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92294e+03 1.19787e+04 2.28714e+01 5.07101e+01 -8.90058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32953e+04 -1.50078e+04 -1.22334e+05 3.05980e+04 -9.17357e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -5.57989e+01 2.07495e-04 DD step 231094999 load imb.: force 25.4% Step Time Lambda 231095000 4621900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20443e+03 1.18491e+04 2.69153e+01 6.29727e+01 -9.01083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40309e+04 -1.51770e+04 -1.24173e+05 3.05934e+04 -9.35794e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 -1.80103e+01 1.87944e-04 DD step 231099999 load imb.: force 21.6% Step Time Lambda 231100000 4622000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02453e+03 1.19560e+04 1.39359e+01 5.45026e+01 -8.98281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41443e+04 -1.50097e+04 -1.23933e+05 3.03986e+04 -9.35345e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 -5.53646e+00 1.95950e-04 DD step 231104999 load imb.: force 23.5% Step Time Lambda 231105000 4622100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22001e+03 1.16837e+04 1.51898e+01 4.75430e+01 -8.93482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42582e+04 -1.50824e+04 -1.23722e+05 3.11710e+04 -9.25513e+04 Temperature Pressure (bar) Constr. rmsd 3.05292e+02 2.63828e+01 2.18438e-04 DD step 231109999 load imb.: force 23.5% Step Time Lambda 231110000 4622200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92862e+03 1.19202e+04 1.84405e+01 6.80568e+01 -8.94935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39129e+04 -1.50803e+04 -1.23551e+05 3.07598e+04 -9.27915e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 -8.47112e+01 1.92683e-04 DD step 231114999 load imb.: force 22.0% Step Time Lambda 231115000 4622300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99885e+03 1.19600e+04 2.71243e+01 6.24574e+01 -8.95243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41559e+04 -1.51670e+04 -1.23799e+05 3.04844e+04 -9.33143e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 4.04127e+01 2.02619e-04 DD step 231119999 load imb.: force 23.4% Step Time Lambda 231120000 4622400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23082e+03 1.17502e+04 1.97546e+01 7.07273e+01 -8.92817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33496e+04 -1.49865e+04 -1.22546e+05 3.02624e+04 -9.22839e+04 Temperature Pressure (bar) Constr. rmsd 2.96393e+02 -4.93675e+01 1.96606e-04 DD step 231124999 load imb.: force 21.4% Step Time Lambda 231125000 4622500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02658e+03 1.18516e+04 1.97109e+01 6.26718e+01 -8.94281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45331e+04 -1.50617e+04 -1.24062e+05 3.03722e+04 -9.36902e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 3.47605e+01 1.88510e-04 DD step 231129999 load imb.: force 21.4% Step Time Lambda 231130000 4622600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14731e+03 1.19150e+04 1.56055e+01 5.01623e+01 -8.91303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43127e+04 -1.51825e+04 -1.23497e+05 3.09265e+04 -9.25709e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 2.97655e+01 1.85155e-04 DD step 231134999 load imb.: force 24.0% Step Time Lambda 231135000 4622700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22165e+03 1.18236e+04 1.47756e+01 1.01445e+02 -8.95125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35137e+04 -1.50296e+04 -1.22894e+05 3.03789e+04 -9.25154e+04 Temperature Pressure (bar) Constr. rmsd 2.97535e+02 -9.23699e+01 1.92020e-04 DD step 231139999 load imb.: force 21.9% Step Time Lambda 231140000 4622800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21062e+03 1.20591e+04 1.93354e+01 7.09595e+01 -8.92791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42908e+04 -1.51183e+04 -1.23328e+05 3.06229e+04 -9.27054e+04 Temperature Pressure (bar) Constr. rmsd 2.99924e+02 5.50397e+00 1.96130e-04 DD step 231144999 load imb.: force 22.1% Step Time Lambda 231145000 4622900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96631e+03 1.18762e+04 1.71184e+01 5.83050e+01 -8.94749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34652e+04 -1.50018e+04 -1.23024e+05 3.04883e+04 -9.25357e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 7.58161e+00 2.03307e-04 DD step 231149999 load imb.: force 21.8% Step Time Lambda 231150000 4623000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03090e+03 1.18286e+04 1.67515e+01 7.43435e+01 -8.83356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34969e+04 -1.49781e+04 -1.21860e+05 3.07264e+04 -9.11336e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 3.04488e+01 1.92901e-04 DD step 231154999 load imb.: force 24.8% Step Time Lambda 231155000 4623100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05478e+03 1.19130e+04 1.30122e+01 5.02531e+01 -8.96886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35045e+04 -1.51174e+04 -1.23279e+05 3.08466e+04 -9.24328e+04 Temperature Pressure (bar) Constr. rmsd 3.02115e+02 -4.94698e+01 1.97433e-04 DD step 231159999 load imb.: force 21.9% Step Time Lambda 231160000 4623200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12048e+03 1.17782e+04 3.02416e+01 5.73881e+01 -8.93010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36224e+04 -1.48873e+04 -1.22824e+05 3.04014e+04 -9.24230e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 -8.96412e+01 1.86710e-04 DD step 231164999 load imb.: force 21.6% Step Time Lambda 231165000 4623300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15292e+03 1.17890e+04 1.64010e+01 7.46461e+01 -8.94059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32378e+04 -1.48600e+04 -1.22471e+05 3.03146e+04 -9.21562e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 1.04957e+01 1.88646e-04 DD step 231169999 load imb.: force 22.6% Step Time Lambda 231170000 4623400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88869e+03 1.19648e+04 1.62227e+01 8.36812e+01 -8.88914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41130e+04 -1.49936e+04 -1.23045e+05 3.08753e+04 -9.21693e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 3.12086e+01 1.99901e-04 DD step 231174999 load imb.: force 20.4% Step Time Lambda 231175000 4623500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02859e+03 1.18819e+04 5.50438e+00 6.42787e+01 -8.88394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38648e+04 -1.49701e+04 -1.22694e+05 3.06044e+04 -9.20895e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 -2.48149e+01 2.00294e-04 DD step 231179999 load imb.: force 21.0% Step Time Lambda 231180000 4623600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08087e+03 1.17341e+04 1.79689e+01 7.26923e+01 -8.91088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35400e+04 -1.50016e+04 -1.22745e+05 3.04304e+04 -9.23144e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 -8.36653e+01 1.99402e-04 DD step 231184999 load imb.: force 22.2% Step Time Lambda 231185000 4623700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05474e+03 1.20784e+04 2.43125e+01 6.25710e+01 -8.95722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37123e+04 -1.49874e+04 -1.23052e+05 3.04072e+04 -9.26447e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 -1.04652e+02 1.92663e-04 DD step 231189999 load imb.: force 25.6% Step Time Lambda 231190000 4623800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20515e+03 1.20633e+04 1.63122e+01 4.75529e+01 -8.90698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44848e+04 -1.51460e+04 -1.23368e+05 3.06614e+04 -9.27069e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 1.66047e+01 1.98690e-04 DD step 231194999 load imb.: force 22.1% Step Time Lambda 231195000 4623900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26194e+03 1.19557e+04 1.32947e+01 5.56214e+01 -8.98902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34601e+04 -1.51085e+04 -1.23172e+05 3.03728e+04 -9.27995e+04 Temperature Pressure (bar) Constr. rmsd 2.97474e+02 -7.19043e+01 2.04717e-04 DD step 231199999 load imb.: force 18.9% Step Time Lambda 231200000 4624000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98530e+03 1.18107e+04 1.96816e+01 6.94727e+01 -8.91561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43219e+04 -1.49423e+04 -1.23535e+05 3.08475e+04 -9.26876e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 8.64910e+01 1.96975e-04 DD step 231204999 load imb.: force 20.9% Step Time Lambda 231205000 4624100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30152e+03 1.20135e+04 2.43351e+01 5.08784e+01 -8.90738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48293e+04 -1.51090e+04 -1.23622e+05 3.03661e+04 -9.32558e+04 Temperature Pressure (bar) Constr. rmsd 2.97409e+02 3.63578e+01 1.95362e-04 DD step 231209999 load imb.: force 21.5% Step Time Lambda 231210000 4624200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06192e+03 1.21822e+04 2.98999e+01 6.49701e+01 -8.90469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46087e+04 -1.51670e+04 -1.23484e+05 3.07858e+04 -9.26978e+04 Temperature Pressure (bar) Constr. rmsd 3.01520e+02 1.57284e+01 1.85510e-04 DD step 231214999 load imb.: force 23.3% Step Time Lambda 231215000 4624300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40915e+03 1.19635e+04 1.95329e+01 9.65887e+01 -8.92790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38221e+04 -1.50927e+04 -1.22705e+05 3.03989e+04 -9.23061e+04 Temperature Pressure (bar) Constr. rmsd 2.97731e+02 -6.63096e+01 2.08688e-04 DD step 231219999 load imb.: force 20.9% Step Time Lambda 231220000 4624400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04241e+03 1.18580e+04 1.68614e+01 5.08359e+01 -8.92722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38695e+04 -1.50507e+04 -1.23224e+05 3.06969e+04 -9.25274e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 -3.96814e+01 2.02408e-04 DD step 231224999 load imb.: force 21.6% Step Time Lambda 231225000 4624500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12362e+03 1.19514e+04 2.28713e+01 7.79098e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43568e+04 -1.50935e+04 -1.23731e+05 3.11670e+04 -9.25642e+04 Temperature Pressure (bar) Constr. rmsd 3.05253e+02 7.12673e+01 2.12478e-04 DD step 231229999 load imb.: force 21.8% Step Time Lambda 231230000 4624600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32661e+03 1.19805e+04 1.06734e+01 6.13752e+01 -8.94480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37346e+04 -1.52853e+04 -1.23089e+05 3.05809e+04 -9.25078e+04 Temperature Pressure (bar) Constr. rmsd 2.99513e+02 -1.33815e+01 1.90967e-04 DD step 231234999 load imb.: force 18.8% Step Time Lambda 231235000 4624700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89818e+03 1.21718e+04 2.34896e+01 5.24561e+01 -8.93868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41213e+04 -1.52489e+04 -1.23611e+05 3.04099e+04 -9.32011e+04 Temperature Pressure (bar) Constr. rmsd 2.97838e+02 2.69598e+01 1.89554e-04 DD step 231239999 load imb.: force 24.8% Step Time Lambda 231240000 4624800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99681e+03 1.18979e+04 1.52006e+01 4.62017e+01 -8.97442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40980e+04 -1.50267e+04 -1.23913e+05 3.04645e+04 -9.34484e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 4.00952e+00 1.95097e-04 DD step 231244999 load imb.: force 23.4% Step Time Lambda 231245000 4624900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06690e+03 1.22507e+04 1.43858e+01 7.18867e+01 -8.89176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48229e+04 -1.53086e+04 -1.23645e+05 3.06524e+04 -9.29930e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 8.73547e+01 1.94630e-04 DD step 231249999 load imb.: force 22.9% Step Time Lambda 231250000 4625000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04022e+03 1.18332e+04 2.29367e+01 4.81231e+01 -8.90877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37376e+04 -1.50492e+04 -1.22930e+05 3.06635e+04 -9.22664e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 1.83098e+01 2.00991e-04 DD step 231254999 load imb.: force 22.4% Step Time Lambda 231255000 4625100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08825e+03 1.18128e+04 9.77872e+00 5.32693e+01 -8.90514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41350e+04 -1.50640e+04 -1.23286e+05 3.03259e+04 -9.29605e+04 Temperature Pressure (bar) Constr. rmsd 2.97015e+02 -5.27193e+01 1.94246e-04 DD step 231259999 load imb.: force 23.4% Step Time Lambda 231260000 4625200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13745e+03 1.20481e+04 2.19354e+01 4.70605e+01 -8.94556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43542e+04 -1.49776e+04 -1.23533e+05 3.10103e+04 -9.25225e+04 Temperature Pressure (bar) Constr. rmsd 3.03718e+02 7.68957e+01 1.95109e-04 DD step 231264999 load imb.: force 27.3% Step Time Lambda 231265000 4625300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12128e+03 1.19975e+04 1.52703e+01 5.43467e+01 -8.91597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40886e+04 -1.51131e+04 -1.23173e+05 3.06475e+04 -9.25255e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -9.07690e+01 1.89290e-04 DD step 231269999 load imb.: force 21.3% Step Time Lambda 231270000 4625400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07550e+03 1.19618e+04 2.40590e+01 6.30159e+01 -8.92516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41436e+04 -1.50676e+04 -1.23339e+05 3.05120e+04 -9.28265e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 -2.08067e+01 1.80455e-04 DD step 231274999 load imb.: force 27.0% Step Time Lambda 231275000 4625500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03982e+03 1.17937e+04 1.24169e+01 5.37126e+01 -8.93402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35456e+04 -1.50430e+04 -1.23029e+05 3.04520e+04 -9.25772e+04 Temperature Pressure (bar) Constr. rmsd 2.98250e+02 -1.07853e+01 1.99038e-04 DD step 231279999 load imb.: force 24.4% Step Time Lambda 231280000 4625600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15508e+03 1.15446e+04 1.50407e+01 7.12501e+01 -8.96713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31318e+04 -1.48795e+04 -1.22897e+05 3.02873e+04 -9.26093e+04 Temperature Pressure (bar) Constr. rmsd 2.96637e+02 -5.64477e+00 2.04337e-04 DD step 231284999 load imb.: force 21.7% Step Time Lambda 231285000 4625700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99426e+03 1.19064e+04 1.77115e+01 3.54851e+01 -8.90657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42377e+04 -1.49867e+04 -1.23336e+05 3.09196e+04 -9.24166e+04 Temperature Pressure (bar) Constr. rmsd 3.02830e+02 -4.56548e+01 2.03046e-04 DD step 231289999 load imb.: force 23.7% Step Time Lambda 231290000 4625800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28904e+03 1.18165e+04 1.83718e+01 6.03511e+01 -8.95191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31790e+04 -1.51267e+04 -1.22641e+05 3.10772e+04 -9.15634e+04 Temperature Pressure (bar) Constr. rmsd 3.04374e+02 3.23890e+01 1.93697e-04 DD step 231294999 load imb.: force 23.9% Step Time Lambda 231295000 4625900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14617e+03 1.19180e+04 1.39877e+01 7.13192e+01 -8.94524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39321e+04 -1.50797e+04 -1.23315e+05 3.08209e+04 -9.24937e+04 Temperature Pressure (bar) Constr. rmsd 3.01864e+02 -7.33373e+01 1.93240e-04 DD step 231299999 load imb.: force 22.7% Step Time Lambda 231300000 4626000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16816e+03 1.20528e+04 1.30632e+01 6.93752e+01 -8.91746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45521e+04 -1.52761e+04 -1.23699e+05 3.10619e+04 -9.26375e+04 Temperature Pressure (bar) Constr. rmsd 3.04224e+02 6.91340e+01 2.04662e-04 DD step 231304999 load imb.: force 23.1% Step Time Lambda 231305000 4626100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09578e+03 1.17706e+04 2.11891e+01 4.21389e+01 -8.88967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35968e+04 -1.48224e+04 -1.22386e+05 3.09347e+04 -9.14516e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 -4.16003e+01 1.89564e-04 DD step 231309999 load imb.: force 19.2% Step Time Lambda 231310000 4626200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94775e+03 1.19795e+04 1.94299e+01 5.71295e+01 -8.92166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36298e+04 -1.49624e+04 -1.22805e+05 3.04849e+04 -9.23201e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 -1.14442e+01 1.97799e-04 DD step 231314999 load imb.: force 22.8% Step Time Lambda 231315000 4626300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25617e+03 1.19336e+04 1.31352e+01 5.87962e+01 -8.94404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41735e+04 -1.51259e+04 -1.23478e+05 3.10142e+04 -9.24639e+04 Temperature Pressure (bar) Constr. rmsd 3.03757e+02 5.89587e+01 1.97301e-04 DD step 231319999 load imb.: force 21.7% Step Time Lambda 231320000 4626400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17072e+03 1.21396e+04 2.09619e+01 7.23359e+01 -8.92744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40513e+04 -1.49451e+04 -1.22867e+05 3.08014e+04 -9.20658e+04 Temperature Pressure (bar) Constr. rmsd 3.01672e+02 1.38977e+02 2.06316e-04 DD step 231324999 load imb.: force 21.6% Step Time Lambda 231325000 4626500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05939e+03 1.17329e+04 2.94068e+01 5.45438e+01 -8.88306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35402e+04 -1.49717e+04 -1.22466e+05 3.05890e+04 -9.18772e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -7.03247e+01 1.92952e-04 DD step 231329999 load imb.: force 24.5% Step Time Lambda 231330000 4626600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01356e+03 1.20858e+04 1.07976e+01 6.18205e+01 -8.89619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43255e+04 -1.51623e+04 -1.23278e+05 3.07175e+04 -9.25602e+04 Temperature Pressure (bar) Constr. rmsd 3.00850e+02 -9.94891e+01 2.04195e-04 DD step 231334999 load imb.: force 20.4% Step Time Lambda 231335000 4626700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12231e+03 1.22054e+04 1.76623e+01 6.82507e+01 -8.91032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41276e+04 -1.51549e+04 -1.22972e+05 3.09313e+04 -9.20409e+04 Temperature Pressure (bar) Constr. rmsd 3.02944e+02 2.83239e+01 1.97661e-04 DD step 231339999 load imb.: force 23.2% Step Time Lambda 231340000 4626800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03643e+03 1.19429e+04 2.00951e+01 8.21699e+01 -8.90718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38359e+04 -1.50579e+04 -1.22884e+05 3.06930e+04 -9.21909e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 -5.50617e+01 1.92830e-04 DD step 231344999 load imb.: force 20.5% Step Time Lambda 231345000 4626900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10219e+03 1.18499e+04 1.50425e+01 5.97081e+01 -8.91828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36932e+04 -1.50235e+04 -1.22873e+05 3.06911e+04 -9.21815e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 -5.90175e+01 1.92458e-04 DD step 231349999 load imb.: force 25.3% Step Time Lambda 231350000 4627000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10629e+03 1.16458e+04 1.13789e+01 7.11793e+01 -8.96181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32657e+04 -1.49244e+04 -1.22974e+05 3.05598e+04 -9.24137e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 7.35826e+00 1.96084e-04 DD step 231354999 load imb.: force 21.0% Step Time Lambda 231355000 4627100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08169e+03 1.18818e+04 2.70080e+01 7.23779e+01 -8.91326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38071e+04 -1.48464e+04 -1.22723e+05 3.07954e+04 -9.19279e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 3.70668e+01 2.09039e-04 DD step 231359999 load imb.: force 21.3% Step Time Lambda 231360000 4627200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00201e+03 1.17483e+04 2.61220e+01 6.40863e+01 -8.89804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35741e+04 -1.47917e+04 -1.22506e+05 3.05161e+04 -9.19896e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 -1.22927e+01 2.02290e-04 DD step 231364999 load imb.: force 23.2% Step Time Lambda 231365000 4627300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18001e+03 1.19959e+04 3.39614e+01 7.19249e+01 -8.90949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37580e+04 -1.50756e+04 -1.22647e+05 3.06605e+04 -9.19862e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 2.10696e+01 1.94321e-04 DD step 231369999 load imb.: force 23.6% Step Time Lambda 231370000 4627400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14463e+03 1.20924e+04 3.29264e+01 8.54259e+01 -8.88574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43797e+04 -1.51778e+04 -1.23060e+05 3.01747e+04 -9.28848e+04 Temperature Pressure (bar) Constr. rmsd 2.95535e+02 4.11106e+01 1.94784e-04 DD step 231374999 load imb.: force 23.5% Step Time Lambda 231375000 4627500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00113e+03 1.19567e+04 1.86012e+01 6.99016e+01 -8.88327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38574e+04 -1.50535e+04 -1.22697e+05 3.03275e+04 -9.23698e+04 Temperature Pressure (bar) Constr. rmsd 2.97030e+02 5.23235e+01 1.90537e-04 DD step 231379999 load imb.: force 25.1% Step Time Lambda 231380000 4627600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07302e+03 1.21388e+04 3.47106e+01 6.13939e+01 -8.85208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40120e+04 -1.49683e+04 -1.22193e+05 3.11244e+04 -9.10687e+04 Temperature Pressure (bar) Constr. rmsd 3.04836e+02 -3.12295e+00 2.13036e-04 DD step 231384999 load imb.: force 23.7% Step Time Lambda 231385000 4627700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19340e+03 1.20634e+04 3.87239e+01 5.81366e+01 -8.91269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42711e+04 -1.51842e+04 -1.23229e+05 3.05214e+04 -9.27071e+04 Temperature Pressure (bar) Constr. rmsd 2.98930e+02 -2.41267e+01 2.00577e-04 DD step 231389999 load imb.: force 21.6% Step Time Lambda 231390000 4627800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92386e+03 1.18444e+04 3.40517e+01 6.38438e+01 -8.90866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36286e+04 -1.48684e+04 -1.22717e+05 3.06457e+04 -9.20717e+04 Temperature Pressure (bar) Constr. rmsd 3.00148e+02 5.95977e+01 2.00594e-04 DD step 231394999 load imb.: force 24.4% Step Time Lambda 231395000 4627900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00075e+03 1.16886e+04 1.93684e+01 5.65353e+01 -8.95617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39709e+04 -1.49361e+04 -1.23703e+05 3.10059e+04 -9.26975e+04 Temperature Pressure (bar) Constr. rmsd 3.03675e+02 7.71005e+01 2.10951e-04 DD step 231399999 load imb.: force 22.0% Step Time Lambda 231400000 4628000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84315e+03 1.18698e+04 2.43911e+01 4.45556e+01 -8.90689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37790e+04 -1.48508e+04 -1.22917e+05 3.05200e+04 -9.23968e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 -1.67899e+01 1.94287e-04 DD step 231404999 load imb.: force 25.2% Step Time Lambda 231405000 4628100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11356e+03 1.20305e+04 2.79079e+01 2.94171e+01 -8.98551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37289e+04 -1.50174e+04 -1.23400e+05 3.07154e+04 -9.26847e+04 Temperature Pressure (bar) Constr. rmsd 3.00830e+02 -6.05637e+01 1.99015e-04 DD step 231409999 load imb.: force 23.4% Step Time Lambda 231410000 4628200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18407e+03 1.18125e+04 3.42422e+01 7.09483e+01 -8.93727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40644e+04 -1.48682e+04 -1.23204e+05 3.05966e+04 -9.26069e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 8.29568e+01 1.89431e-04 DD step 231414999 load imb.: force 20.2% Step Time Lambda 231415000 4628300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18319e+03 1.19918e+04 3.16338e+01 3.23468e+01 -8.90294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44039e+04 -1.51746e+04 -1.23369e+05 3.11206e+04 -9.22482e+04 Temperature Pressure (bar) Constr. rmsd 3.04799e+02 1.34731e+02 2.04304e-04 DD step 231419999 load imb.: force 22.1% Step Time Lambda 231420000 4628400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10246e+03 1.20442e+04 1.01588e+01 4.97912e+01 -8.94990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38296e+04 -1.50993e+04 -1.23221e+05 3.07622e+04 -9.24591e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -9.04905e+00 2.04429e-04 DD step 231424999 load imb.: force 22.8% Step Time Lambda 231425000 4628500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02544e+03 1.19258e+04 9.32199e+00 5.79057e+01 -8.97015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41634e+04 -1.49816e+04 -1.23828e+05 3.06015e+04 -9.32266e+04 Temperature Pressure (bar) Constr. rmsd 2.99714e+02 -6.03178e+01 1.92230e-04 DD step 231429999 load imb.: force 23.3% Step Time Lambda 231430000 4628600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15638e+03 1.20752e+04 2.27134e+01 5.47559e+01 -8.93540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39312e+04 -1.51704e+04 -1.23147e+05 3.06994e+04 -9.24472e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 -6.01620e+01 1.91364e-04 DD step 231434999 load imb.: force 21.1% Step Time Lambda 231435000 4628700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05687e+03 1.18157e+04 2.27129e+01 5.61274e+01 -8.94407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41628e+04 -1.50130e+04 -1.23665e+05 3.11347e+04 -9.25304e+04 Temperature Pressure (bar) Constr. rmsd 3.04937e+02 2.15505e+01 2.09558e-04 DD step 231439999 load imb.: force 20.6% Step Time Lambda 231440000 4628800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07708e+03 1.20439e+04 2.39109e+01 6.51440e+01 -8.92410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41415e+04 -1.50864e+04 -1.23259e+05 3.12047e+04 -9.20541e+04 Temperature Pressure (bar) Constr. rmsd 3.05622e+02 -4.13969e+00 1.89385e-04 DD step 231444999 load imb.: force 21.5% Step Time Lambda 231445000 4628900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05516e+03 1.19083e+04 2.61809e+01 6.58232e+01 -8.86200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42281e+04 -1.51270e+04 -1.22920e+05 3.04565e+04 -9.24632e+04 Temperature Pressure (bar) Constr. rmsd 2.98294e+02 7.19552e+01 1.94769e-04 DD step 231449999 load imb.: force 21.2% Step Time Lambda 231450000 4629000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97481e+03 1.20495e+04 2.06279e+01 7.13589e+01 -8.85355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39583e+04 -1.49977e+04 -1.22375e+05 3.07006e+04 -9.16745e+04 Temperature Pressure (bar) Constr. rmsd 3.00685e+02 2.28695e+01 1.90018e-04 DD step 231454999 load imb.: force 23.9% Step Time Lambda 231455000 4629100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13553e+03 1.18384e+04 2.71017e+01 7.62972e+01 -8.94149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38253e+04 -1.51469e+04 -1.23310e+05 3.00299e+04 -9.32798e+04 Temperature Pressure (bar) Constr. rmsd 2.94116e+02 -4.42428e+01 1.86466e-04 DD step 231459999 load imb.: force 27.9% Step Time Lambda 231460000 4629200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96604e+03 1.19305e+04 3.01920e+01 4.10194e+01 -8.86618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40871e+04 -1.49651e+04 -1.22746e+05 3.08643e+04 -9.18819e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 7.97647e+01 2.04574e-04 Writing checkpoint, step 231463700 at Thu Apr 9 10:24:43 2015 DD step 231464999 load imb.: force 23.0% Step Time Lambda 231465000 4629300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97310e+03 1.18478e+04 1.86612e+01 7.43008e+01 -8.91404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40369e+04 -1.49636e+04 -1.23227e+05 3.09315e+04 -9.22955e+04 Temperature Pressure (bar) Constr. rmsd 3.02947e+02 3.39275e+01 1.99256e-04 DD step 231469999 load imb.: force 19.4% Step Time Lambda 231470000 4629400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32053e+03 1.17264e+04 2.00029e+01 5.63380e+01 -8.92251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42155e+04 -1.50019e+04 -1.23319e+05 3.07563e+04 -9.25630e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 1.48746e+02 1.95680e-04 DD step 231474999 load imb.: force 23.7% Step Time Lambda 231475000 4629500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83487e+03 1.18369e+04 2.95869e+01 5.91447e+01 -8.91766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39524e+04 -1.49338e+04 -1.23302e+05 3.04323e+04 -9.28700e+04 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 8.14262e+01 2.00847e-04 DD step 231479999 load imb.: force 22.3% Step Time Lambda 231480000 4629600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09456e+03 1.18106e+04 1.98547e+01 7.02098e+01 -8.90461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36001e+04 -1.50102e+04 -1.22661e+05 3.03745e+04 -9.22867e+04 Temperature Pressure (bar) Constr. rmsd 2.97491e+02 2.38994e+01 2.10928e-04 DD step 231484999 load imb.: force 24.1% Step Time Lambda 231485000 4629700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20613e+03 1.20226e+04 3.26881e+01 7.25896e+01 -8.91626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43652e+04 -1.50819e+04 -1.23276e+05 3.06399e+04 -9.26358e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -8.36852e+00 1.93584e-04 DD step 231489999 load imb.: force 23.1% Step Time Lambda 231490000 4629800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07600e+03 1.19127e+04 1.07985e+01 6.15744e+01 -8.93623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40176e+04 -1.50087e+04 -1.23328e+05 3.07442e+04 -9.25833e+04 Temperature Pressure (bar) Constr. rmsd 3.01112e+02 -6.00175e+01 1.97118e-04 DD step 231494999 load imb.: force 25.4% Step Time Lambda 231495000 4629900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15569e+03 1.17743e+04 1.28178e+01 7.07665e+01 -8.98189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36581e+04 -1.49998e+04 -1.23463e+05 3.04797e+04 -9.29835e+04 Temperature Pressure (bar) Constr. rmsd 2.98521e+02 -1.18890e+01 1.94963e-04 DD step 231499999 load imb.: force 25.4% Step Time Lambda 231500000 4630000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26974e+03 1.19448e+04 2.25696e+01 6.29328e+01 -8.92097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42308e+04 -1.51646e+04 -1.23305e+05 3.05988e+04 -9.27063e+04 Temperature Pressure (bar) Constr. rmsd 2.99688e+02 1.20426e+01 2.03966e-04 DD step 231504999 load imb.: force 21.4% Step Time Lambda 231505000 4630100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13977e+03 1.18187e+04 2.25765e+01 5.18383e+01 -8.90222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39820e+04 -1.50173e+04 -1.22989e+05 3.05434e+04 -9.24452e+04 Temperature Pressure (bar) Constr. rmsd 2.99145e+02 -7.38328e+01 1.88916e-04 DD step 231509999 load imb.: force 23.0% Step Time Lambda 231510000 4630200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80817e+03 1.17929e+04 1.95746e+01 6.97956e+01 -8.92632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33793e+04 -1.48693e+04 -1.22821e+05 3.06001e+04 -9.22212e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 -8.78026e+01 1.93632e-04 DD step 231514999 load imb.: force 21.5% Step Time Lambda 231515000 4630300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03526e+03 1.18977e+04 1.09655e+01 6.91682e+01 -8.94985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35481e+04 -1.49598e+04 -1.22993e+05 3.02921e+04 -9.27011e+04 Temperature Pressure (bar) Constr. rmsd 2.96685e+02 2.13236e+01 1.98881e-04 DD step 231519999 load imb.: force 20.9% Step Time Lambda 231520000 4630400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03700e+03 1.19279e+04 1.99074e+01 7.22115e+01 -8.90483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38124e+04 -1.50482e+04 -1.22852e+05 3.08233e+04 -9.20286e+04 Temperature Pressure (bar) Constr. rmsd 3.01887e+02 -5.88133e+01 1.97926e-04 DD step 231524999 load imb.: force 21.3% Step Time Lambda 231525000 4630500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06998e+03 1.17803e+04 7.41613e+00 4.86617e+01 -8.90780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34387e+04 -1.49485e+04 -1.22559e+05 3.07704e+04 -9.17886e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 -1.40184e+01 1.97010e-04 DD step 231529999 load imb.: force 22.1% Step Time Lambda 231530000 4630600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00771e+03 1.20457e+04 1.99172e+01 5.34286e+01 -8.90061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41688e+04 -1.51428e+04 -1.23191e+05 3.06971e+04 -9.24938e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 1.28861e+02 2.03694e-04 DD step 231534999 load imb.: force 20.7% Step Time Lambda 231535000 4630700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85548e+03 1.19195e+04 2.30358e+01 5.45555e+01 -8.93380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36568e+04 -1.49678e+04 -1.23110e+05 3.04085e+04 -9.27015e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 -3.35660e+01 1.95950e-04 DD step 231539999 load imb.: force 22.7% Step Time Lambda 231540000 4630800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07349e+03 1.17386e+04 2.72526e+01 4.59623e+01 -8.94825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45531e+04 -1.48658e+04 -1.24016e+05 3.05355e+04 -9.34805e+04 Temperature Pressure (bar) Constr. rmsd 2.99068e+02 1.05402e+01 1.90187e-04 DD step 231544999 load imb.: force 21.4% Step Time Lambda 231545000 4630900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97420e+03 1.19279e+04 1.85106e+01 5.56297e+01 -8.92027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41002e+04 -1.49864e+04 -1.23313e+05 3.07286e+04 -9.25844e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 4.83421e+01 1.98417e-04 DD step 231549999 load imb.: force 24.6% Step Time Lambda 231550000 4631000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15874e+03 1.20109e+04 2.11962e+01 4.48927e+01 -8.89438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46342e+04 -1.49941e+04 -1.23336e+05 3.09990e+04 -9.23374e+04 Temperature Pressure (bar) Constr. rmsd 3.03607e+02 -4.06030e+00 2.08953e-04 DD step 231554999 load imb.: force 23.4% Step Time Lambda 231555000 4631100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88001e+03 1.20490e+04 1.87505e+01 7.50352e+01 -8.91067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37996e+04 -1.49104e+04 -1.22794e+05 3.04066e+04 -9.23873e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 3.49070e-01 1.93418e-04 DD step 231559999 load imb.: force 22.6% Step Time Lambda 231560000 4631200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06236e+03 1.19883e+04 1.98865e+01 7.73150e+01 -8.94495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42029e+04 -1.50554e+04 -1.23560e+05 3.02933e+04 -9.32667e+04 Temperature Pressure (bar) Constr. rmsd 2.96696e+02 -1.53958e+01 1.83969e-04 DD step 231564999 load imb.: force 21.7% Step Time Lambda 231565000 4631300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14428e+03 1.19317e+04 2.16019e+01 4.79339e+01 -8.95463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35617e+04 -1.50691e+04 -1.23032e+05 3.03033e+04 -9.27283e+04 Temperature Pressure (bar) Constr. rmsd 2.96794e+02 1.18780e+02 1.94475e-04 DD step 231569999 load imb.: force 23.6% Step Time Lambda 231570000 4631400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19332e+03 1.20224e+04 2.60355e+01 6.15639e+01 -8.89670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41192e+04 -1.50949e+04 -1.22878e+05 3.08858e+04 -9.19920e+04 Temperature Pressure (bar) Constr. rmsd 3.02499e+02 -4.78899e+01 1.98043e-04 DD step 231574999 load imb.: force 22.6% Step Time Lambda 231575000 4631500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20478e+03 1.19662e+04 3.12810e+01 6.59162e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38087e+04 -1.50037e+04 -1.23067e+05 3.00903e+04 -9.29769e+04 Temperature Pressure (bar) Constr. rmsd 2.94708e+02 1.07353e+01 1.94040e-04 DD step 231579999 load imb.: force 22.6% Step Time Lambda 231580000 4631600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04043e+03 1.22166e+04 1.47581e+01 5.41042e+01 -8.92241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45686e+04 -1.51412e+04 -1.23608e+05 3.03664e+04 -9.32416e+04 Temperature Pressure (bar) Constr. rmsd 2.97412e+02 1.99315e+01 2.04240e-04 DD step 231584999 load imb.: force 24.9% Step Time Lambda 231585000 4631700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99397e+03 1.19149e+04 1.63156e+01 6.76522e+01 -8.94149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39695e+04 -1.50049e+04 -1.23396e+05 3.07404e+04 -9.26560e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 -1.69497e+01 1.95623e-04 DD step 231589999 load imb.: force 23.8% Step Time Lambda 231590000 4631800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96873e+03 1.17867e+04 1.81211e+01 5.49125e+01 -8.96923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35143e+04 -1.48208e+04 -1.23199e+05 3.11319e+04 -9.20670e+04 Temperature Pressure (bar) Constr. rmsd 3.04909e+02 8.66009e+01 1.97984e-04 DD step 231594999 load imb.: force 26.2% Step Time Lambda 231595000 4631900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87887e+03 1.21684e+04 2.30558e+01 5.09970e+01 -8.92054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47248e+04 -1.51321e+04 -1.23941e+05 3.01413e+04 -9.37997e+04 Temperature Pressure (bar) Constr. rmsd 2.95207e+02 -1.12386e+02 2.03749e-04 DD step 231599999 load imb.: force 24.9% Step Time Lambda 231600000 4632000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14336e+03 1.18481e+04 1.33119e+01 7.91150e+01 -8.90000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42495e+04 -1.50536e+04 -1.23219e+05 3.08906e+04 -9.23285e+04 Temperature Pressure (bar) Constr. rmsd 3.02546e+02 -4.13475e+01 2.04474e-04 DD step 231604999 load imb.: force 20.6% Step Time Lambda 231605000 4632100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99455e+03 1.17968e+04 1.45733e+01 5.36666e+01 -8.99737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35854e+04 -1.50570e+04 -1.23756e+05 3.04391e+04 -9.33173e+04 Temperature Pressure (bar) Constr. rmsd 2.98124e+02 -4.64511e+01 1.86481e-04 DD step 231609999 load imb.: force 22.7% Step Time Lambda 231610000 4632200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02378e+03 1.19259e+04 1.46699e+01 6.17435e+01 -8.92782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44067e+04 -1.50304e+04 -1.23689e+05 3.08832e+04 -9.28060e+04 Temperature Pressure (bar) Constr. rmsd 3.02474e+02 7.59766e+01 1.95026e-04 DD step 231614999 load imb.: force 25.0% Step Time Lambda 231615000 4632300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94276e+03 1.20428e+04 1.93021e+01 4.41193e+01 -8.95586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43414e+04 -1.50964e+04 -1.23948e+05 3.01226e+04 -9.38250e+04 Temperature Pressure (bar) Constr. rmsd 2.95024e+02 3.71437e+01 1.85617e-04 DD step 231619999 load imb.: force 22.5% Step Time Lambda 231620000 4632400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03771e+03 1.17195e+04 1.26718e+01 5.47673e+01 -8.93275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38891e+04 -1.49712e+04 -1.23363e+05 3.09899e+04 -9.23733e+04 Temperature Pressure (bar) Constr. rmsd 3.03518e+02 -7.08587e+01 1.97027e-04 DD step 231624999 load imb.: force 23.8% Step Time Lambda 231625000 4632500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02894e+03 1.18715e+04 1.22089e+01 4.10915e+01 -8.94652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39782e+04 -1.49637e+04 -1.23453e+05 3.07599e+04 -9.26934e+04 Temperature Pressure (bar) Constr. rmsd 3.01266e+02 -6.27577e+01 2.04580e-04 DD step 231629999 load imb.: force 25.5% Step Time Lambda 231630000 4632600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15111e+03 1.17884e+04 8.83081e+00 4.90632e+01 -8.94521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38386e+04 -1.50104e+04 -1.23304e+05 3.05588e+04 -9.27449e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 -7.50985e+00 1.89620e-04 DD step 231634999 load imb.: force 23.1% Step Time Lambda 231635000 4632700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13177e+03 1.17874e+04 1.48651e+01 7.99435e+01 -8.95715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33126e+04 -1.49056e+04 -1.22776e+05 3.08218e+04 -9.19539e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 -7.07854e+01 1.92825e-04 DD step 231639999 load imb.: force 27.4% Step Time Lambda 231640000 4632800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00075e+03 1.15579e+04 1.82714e+01 7.75060e+01 -8.91988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35100e+04 -1.48137e+04 -1.22868e+05 3.09363e+04 -9.19318e+04 Temperature Pressure (bar) Constr. rmsd 3.02994e+02 -1.13803e+02 1.97206e-04 DD step 231644999 load imb.: force 23.8% Step Time Lambda 231645000 4632900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97301e+03 1.18858e+04 2.01513e+01 4.53967e+01 -8.94586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37107e+04 -1.50772e+04 -1.23322e+05 3.04769e+04 -9.28454e+04 Temperature Pressure (bar) Constr. rmsd 2.98494e+02 8.09212e+01 2.08524e-04 DD step 231649999 load imb.: force 22.2% Step Time Lambda 231650000 4633000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13493e+03 1.19468e+04 1.91699e+01 5.77015e+01 -8.90317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42220e+04 -1.50614e+04 -1.23156e+05 3.10753e+04 -9.20810e+04 Temperature Pressure (bar) Constr. rmsd 3.04355e+02 -1.63323e+01 2.02189e-04 DD step 231654999 load imb.: force 22.8% Step Time Lambda 231655000 4633100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09480e+03 1.17306e+04 1.21429e+01 3.75030e+01 -8.87204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37418e+04 -1.49708e+04 -1.22558e+05 3.06305e+04 -9.19275e+04 Temperature Pressure (bar) Constr. rmsd 2.99998e+02 8.71304e+01 2.04953e-04 DD step 231659999 load imb.: force 22.8% Step Time Lambda 231660000 4633200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23296e+03 1.19541e+04 1.53000e+01 5.64771e+01 -8.91120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40180e+04 -1.52107e+04 -1.23082e+05 2.99127e+04 -9.31691e+04 Temperature Pressure (bar) Constr. rmsd 2.92968e+02 -1.15370e+01 2.01961e-04 DD step 231664999 load imb.: force 19.2% Step Time Lambda 231665000 4633300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12500e+03 1.17523e+04 1.75228e+01 6.23603e+01 -8.93655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37515e+04 -1.49572e+04 -1.23117e+05 3.03768e+04 -9.27403e+04 Temperature Pressure (bar) Constr. rmsd 2.97513e+02 9.10548e+01 1.81691e-04 DD step 231669999 load imb.: force 22.8% Step Time Lambda 231670000 4633400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27513e+03 1.19317e+04 1.22905e+01 5.46478e+01 -8.91557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42074e+04 -1.49631e+04 -1.23053e+05 3.07208e+04 -9.23317e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 9.51008e+01 1.98520e-04 DD step 231674999 load imb.: force 25.8% Step Time Lambda 231675000 4633500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88546e+03 1.18822e+04 1.52113e+01 3.71799e+01 -8.99087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33304e+04 -1.49763e+04 -1.23395e+05 3.06542e+04 -9.27411e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -3.57702e+01 1.92534e-04 DD step 231679999 load imb.: force 23.7% Step Time Lambda 231680000 4633600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07352e+03 1.21398e+04 1.31666e+01 5.72318e+01 -8.87720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47311e+04 -1.51506e+04 -1.23370e+05 3.07381e+04 -9.26319e+04 Temperature Pressure (bar) Constr. rmsd 3.01052e+02 -3.08918e+01 1.99443e-04 DD step 231684999 load imb.: force 20.6% Step Time Lambda 231685000 4633700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20533e+03 1.18627e+04 1.54201e+01 7.67866e+01 -8.92708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40916e+04 -1.50937e+04 -1.23296e+05 3.08536e+04 -9.24422e+04 Temperature Pressure (bar) Constr. rmsd 3.02183e+02 1.96864e+01 1.90812e-04 DD step 231689999 load imb.: force 23.0% Step Time Lambda 231690000 4633800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05036e+03 1.19501e+04 1.99899e+01 9.27479e+01 -8.98951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36265e+04 -1.51054e+04 -1.23514e+05 3.06284e+04 -9.28855e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 -4.46587e+01 1.87126e-04 DD step 231694999 load imb.: force 24.8% Step Time Lambda 231695000 4633900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07615e+03 1.18691e+04 1.28844e+01 8.04464e+01 -8.87505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41068e+04 -1.50680e+04 -1.22887e+05 3.07341e+04 -9.21526e+04 Temperature Pressure (bar) Constr. rmsd 3.01013e+02 1.63759e+01 1.98061e-04 DD step 231699999 load imb.: force 23.5% Step Time Lambda 231700000 4634000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89175e+03 1.18928e+04 1.50843e+01 4.95143e+01 -8.89250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37179e+04 -1.50806e+04 -1.22874e+05 3.06970e+04 -9.21773e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 -1.56286e+01 1.99026e-04 DD step 231704999 load imb.: force 26.0% Step Time Lambda 231705000 4634100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12130e+03 1.18582e+04 1.30262e+01 5.70946e+01 -8.93243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38867e+04 -1.50956e+04 -1.23257e+05 2.99791e+04 -9.32779e+04 Temperature Pressure (bar) Constr. rmsd 2.93619e+02 -1.00053e+02 1.95231e-04 DD step 231709999 load imb.: force 23.9% Step Time Lambda 231710000 4634200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95123e+03 1.19650e+04 2.00437e+01 4.76396e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39047e+04 -1.49349e+04 -1.23121e+05 3.08696e+04 -9.22518e+04 Temperature Pressure (bar) Constr. rmsd 3.02340e+02 6.16095e+00 2.08646e-04 DD step 231714999 load imb.: force 22.1% Step Time Lambda 231715000 4634300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98644e+03 1.18307e+04 8.10789e+00 6.97494e+01 -8.94072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38826e+04 -1.51109e+04 -1.23506e+05 3.06880e+04 -9.28176e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 9.35140e+01 1.99396e-04 DD step 231719999 load imb.: force 26.0% Step Time Lambda 231720000 4634400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07475e+03 1.19434e+04 1.95936e+01 5.64298e+01 -8.94727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33738e+04 -1.49951e+04 -1.22747e+05 3.06885e+04 -9.20589e+04 Temperature Pressure (bar) Constr. rmsd 3.00567e+02 5.09754e+01 2.06521e-04 DD step 231724999 load imb.: force 24.4% Step Time Lambda 231725000 4634500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03283e+03 1.18588e+04 1.49149e+01 6.42540e+01 -8.91852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.50280e+04 -1.23311e+05 3.03453e+04 -9.29658e+04 Temperature Pressure (bar) Constr. rmsd 2.97205e+02 3.86197e+01 1.92000e-04 DD step 231729999 load imb.: force 29.1% Step Time Lambda 231730000 4634600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85702e+03 1.15670e+04 1.46003e+01 6.53043e+01 -8.90640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40209e+04 -1.48850e+04 -1.23466e+05 3.05719e+04 -9.28940e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -1.10240e+02 2.03008e-04 DD step 231734999 load imb.: force 21.5% Step Time Lambda 231735000 4634700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07668e+03 1.20692e+04 9.82678e+00 6.67329e+01 -8.92650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43495e+04 -1.50959e+04 -1.23488e+05 3.05938e+04 -9.28940e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 7.58067e+00 1.90976e-04 DD step 231739999 load imb.: force 21.5% Step Time Lambda 231740000 4634800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11673e+03 1.20716e+04 2.40610e+01 4.98710e+01 -8.94318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37467e+04 -1.51608e+04 -1.23077e+05 3.02372e+04 -9.28398e+04 Temperature Pressure (bar) Constr. rmsd 2.96147e+02 2.51973e+01 1.91969e-04 DD step 231744999 load imb.: force 25.6% Step Time Lambda 231745000 4634900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03842e+03 1.19188e+04 1.76774e+01 9.21207e+01 -8.93554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40920e+04 -1.48813e+04 -1.23262e+05 3.09066e+04 -9.23551e+04 Temperature Pressure (bar) Constr. rmsd 3.02703e+02 3.98446e+01 1.99678e-04 DD step 231749999 load imb.: force 21.3% Step Time Lambda 231750000 4635000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07569e+03 1.19292e+04 8.19435e+00 5.20477e+01 -8.99394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36469e+04 -1.50884e+04 -1.23610e+05 3.09061e+04 -9.27035e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 -5.11958e+01 2.04010e-04 DD step 231754999 load imb.: force 22.0% Step Time Lambda 231755000 4635100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90736e+03 1.18416e+04 2.94630e+01 5.98594e+01 -8.92060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40058e+04 -1.48996e+04 -1.23273e+05 3.05485e+04 -9.27246e+04 Temperature Pressure (bar) Constr. rmsd 2.99195e+02 -6.78250e+01 2.15130e-04 DD step 231759999 load imb.: force 22.1% Step Time Lambda 231760000 4635200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07015e+03 1.17325e+04 9.82839e+00 6.13190e+01 -8.94569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39456e+04 -1.49355e+04 -1.23464e+05 3.12026e+04 -9.22617e+04 Temperature Pressure (bar) Constr. rmsd 3.05602e+02 -7.03332e+01 2.06803e-04 DD step 231764999 load imb.: force 20.7% Step Time Lambda 231765000 4635300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13852e+03 1.17703e+04 2.63211e+01 5.68963e+01 -8.93795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44668e+04 -1.51002e+04 -1.23954e+05 3.10019e+04 -9.29525e+04 Temperature Pressure (bar) Constr. rmsd 3.03636e+02 1.18087e+02 1.91749e-04 DD step 231769999 load imb.: force 24.4% Step Time Lambda 231770000 4635400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93625e+03 1.18857e+04 8.60733e+00 6.56028e+01 -8.90933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34802e+04 -1.50334e+04 -1.22711e+05 3.09374e+04 -9.17733e+04 Temperature Pressure (bar) Constr. rmsd 3.03005e+02 -8.43227e+01 2.05446e-04 DD step 231774999 load imb.: force 23.0% Step Time Lambda 231775000 4635500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97201e+03 1.20661e+04 1.83247e+01 7.76168e+01 -8.92291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43450e+04 -1.50203e+04 -1.23460e+05 3.10765e+04 -9.23837e+04 Temperature Pressure (bar) Constr. rmsd 3.04367e+02 9.53588e+00 1.95013e-04 DD step 231779999 load imb.: force 21.0% Step Time Lambda 231780000 4635600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19542e+03 1.18879e+04 1.32924e+01 6.96509e+01 -8.88353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44343e+04 -1.50126e+04 -1.23116e+05 3.07922e+04 -9.23238e+04 Temperature Pressure (bar) Constr. rmsd 3.01582e+02 6.85322e+01 2.14415e-04 DD step 231784999 load imb.: force 26.1% Step Time Lambda 231785000 4635700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16515e+03 1.19712e+04 1.28870e+01 5.97436e+01 -8.90468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38439e+04 -1.50385e+04 -1.22720e+05 3.04767e+04 -9.22435e+04 Temperature Pressure (bar) Constr. rmsd 2.98492e+02 1.00867e+01 1.97826e-04 DD step 231789999 load imb.: force 21.4% Step Time Lambda 231790000 4635800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05637e+03 1.18524e+04 2.15706e+01 7.94269e+01 -8.92000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41490e+04 -1.51335e+04 -1.23473e+05 3.05928e+04 -9.28800e+04 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 4.39650e+01 1.84925e-04 DD step 231794999 load imb.: force 22.9% Step Time Lambda 231795000 4635900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20897e+03 1.19499e+04 2.06272e+01 4.92956e+01 -8.92245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42414e+04 -1.49989e+04 -1.23236e+05 3.06639e+04 -9.25721e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 -7.15636e+01 2.05903e-04 DD step 231799999 load imb.: force 22.8% Step Time Lambda 231800000 4636000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14035e+03 1.18898e+04 1.71089e+01 5.01119e+01 -8.94346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41047e+04 -1.48923e+04 -1.23334e+05 3.10669e+04 -9.22673e+04 Temperature Pressure (bar) Constr. rmsd 3.04273e+02 -7.59793e+00 1.99582e-04 DD step 231804999 load imb.: force 23.1% Step Time Lambda 231805000 4636100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06049e+03 1.20630e+04 9.61885e+00 5.41395e+01 -8.93883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37815e+04 -1.51820e+04 -1.23165e+05 3.07202e+04 -9.24444e+04 Temperature Pressure (bar) Constr. rmsd 3.00877e+02 -6.52743e+01 1.93989e-04 DD step 231809999 load imb.: force 22.9% Step Time Lambda 231810000 4636200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18801e+03 1.20205e+04 1.01951e+01 6.35009e+01 -8.92751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40774e+04 -1.51245e+04 -1.23195e+05 3.13332e+04 -9.18616e+04 Temperature Pressure (bar) Constr. rmsd 3.06881e+02 9.90763e+01 1.97596e-04 DD step 231814999 load imb.: force 24.1% Step Time Lambda 231815000 4636300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19716e+03 1.18333e+04 1.98384e+01 6.93853e+01 -8.92099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38579e+04 -1.49848e+04 -1.22933e+05 3.03988e+04 -9.25342e+04 Temperature Pressure (bar) Constr. rmsd 2.97729e+02 -6.36234e+01 1.94809e-04 DD step 231819999 load imb.: force 21.9% Step Time Lambda 231820000 4636400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94268e+03 1.19614e+04 1.26208e+01 7.94244e+01 -8.93491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41572e+04 -1.50639e+04 -1.23574e+05 3.03733e+04 -9.32008e+04 Temperature Pressure (bar) Constr. rmsd 2.97480e+02 1.18844e+00 1.88284e-04 DD step 231824999 load imb.: force 20.1% Step Time Lambda 231825000 4636500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01708e+03 1.18402e+04 1.67811e+01 4.55357e+01 -8.92540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38377e+04 -1.48798e+04 -1.23052e+05 3.05532e+04 -9.24986e+04 Temperature Pressure (bar) Constr. rmsd 2.99242e+02 2.29486e+01 2.00522e-04 DD step 231829999 load imb.: force 23.4% Step Time Lambda 231830000 4636600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98443e+03 1.18052e+04 2.13263e+01 4.49290e+01 -8.90912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43444e+04 -1.49151e+04 -1.23495e+05 3.07891e+04 -9.27058e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 6.46105e+01 2.09081e-04 DD step 231834999 load imb.: force 24.0% Step Time Lambda 231835000 4636700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29120e+03 1.16786e+04 2.77733e+01 5.43242e+01 -8.92416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42135e+04 -1.50650e+04 -1.23468e+05 3.09942e+04 -9.24739e+04 Temperature Pressure (bar) Constr. rmsd 3.03561e+02 6.27578e+00 1.97676e-04 DD step 231839999 load imb.: force 21.1% Step Time Lambda 231840000 4636800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79442e+03 1.17877e+04 2.70446e+01 7.46407e+01 -8.91217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35845e+04 -1.49323e+04 -1.22955e+05 3.07808e+04 -9.21739e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 -5.14447e+01 1.83178e-04 DD step 231844999 load imb.: force 21.2% Step Time Lambda 231845000 4636900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00266e+03 1.19293e+04 2.02796e+01 5.60706e+01 -8.86639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41652e+04 -1.51255e+04 -1.22946e+05 3.08010e+04 -9.21454e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 -3.98746e+01 1.92038e-04 DD step 231849999 load imb.: force 21.3% Step Time Lambda 231850000 4637000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89984e+03 1.18918e+04 1.06276e+01 5.95124e+01 -8.89754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38215e+04 -1.48411e+04 -1.22776e+05 3.02112e+04 -9.25651e+04 Temperature Pressure (bar) Constr. rmsd 2.95892e+02 1.07284e+02 2.10999e-04 DD step 231854999 load imb.: force 21.3% Step Time Lambda 231855000 4637100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96162e+03 1.17761e+04 1.12451e+01 7.90578e+01 -8.96956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38039e+04 -1.49497e+04 -1.23621e+05 3.08879e+04 -9.27332e+04 Temperature Pressure (bar) Constr. rmsd 3.02520e+02 1.32229e+02 1.97211e-04 DD step 231859999 load imb.: force 23.2% Step Time Lambda 231860000 4637200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11434e+03 1.18544e+04 2.06770e+01 5.95553e+01 -8.89775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38217e+04 -1.50968e+04 -1.22847e+05 3.11425e+04 -9.17045e+04 Temperature Pressure (bar) Constr. rmsd 3.05013e+02 5.35126e+01 2.08125e-04 DD step 231864999 load imb.: force 26.0% Step Time Lambda 231865000 4637300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.19338e+04 3.17143e+01 7.90799e+01 -8.87826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41789e+04 -1.50398e+04 -1.22886e+05 3.04658e+04 -9.24204e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -2.16641e+01 1.93997e-04 DD step 231869999 load imb.: force 22.6% Step Time Lambda 231870000 4637400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03929e+03 1.20328e+04 1.49085e+01 4.43189e+01 -8.92541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38632e+04 -1.51024e+04 -1.23088e+05 3.09930e+04 -9.20953e+04 Temperature Pressure (bar) Constr. rmsd 3.03549e+02 -1.45297e+01 1.99402e-04 DD step 231874999 load imb.: force 20.7% Step Time Lambda 231875000 4637500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96876e+03 1.19748e+04 3.36586e+01 7.06034e+01 -8.93330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43355e+04 -1.51443e+04 -1.23765e+05 3.08009e+04 -9.29640e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 1.56544e+02 2.09354e-04 DD step 231879999 load imb.: force 24.3% Step Time Lambda 231880000 4637600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82298e+03 1.20392e+04 1.77865e+01 8.13359e+01 -8.86209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40081e+04 -1.50676e+04 -1.22735e+05 3.06712e+04 -9.20641e+04 Temperature Pressure (bar) Constr. rmsd 3.00397e+02 -2.73400e+00 1.95305e-04 DD step 231884999 load imb.: force 24.5% Step Time Lambda 231885000 4637700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86733e+03 1.17318e+04 1.92799e+01 8.30466e+01 -8.92791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37750e+04 -1.49973e+04 -1.23350e+05 3.04156e+04 -9.29345e+04 Temperature Pressure (bar) Constr. rmsd 2.97894e+02 -9.28419e+01 1.97668e-04 DD step 231889999 load imb.: force 22.2% Step Time Lambda 231890000 4637800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84340e+03 1.20592e+04 2.22610e+01 6.51513e+01 -8.96965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43465e+04 -1.49423e+04 -1.23995e+05 3.06770e+04 -9.33183e+04 Temperature Pressure (bar) Constr. rmsd 3.00454e+02 2.50355e+01 1.98771e-04 DD step 231894999 load imb.: force 25.5% Step Time Lambda 231895000 4637900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03317e+03 1.18041e+04 8.30240e+00 3.79721e+01 -8.91388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38717e+04 -1.48832e+04 -1.23010e+05 3.06156e+04 -9.23945e+04 Temperature Pressure (bar) Constr. rmsd 2.99852e+02 1.86585e+01 1.90692e-04 DD step 231899999 load imb.: force 24.6% Step Time Lambda 231900000 4638000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92404e+03 1.19727e+04 1.16552e+01 6.43948e+01 -8.96126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34658e+04 -1.50247e+04 -1.23130e+05 3.08720e+04 -9.22584e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 -9.87479e+01 2.05968e-04 DD step 231904999 load imb.: force 21.3% Step Time Lambda 231905000 4638100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12093e+03 1.20067e+04 1.93734e+01 7.78645e+01 -8.90521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42189e+04 -1.50803e+04 -1.23126e+05 3.08860e+04 -9.22404e+04 Temperature Pressure (bar) Constr. rmsd 3.02501e+02 1.50137e+01 1.94433e-04 DD step 231909999 load imb.: force 22.9% Step Time Lambda 231910000 4638200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14547e+03 1.19758e+04 2.26824e+01 6.07147e+01 -8.93800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41512e+04 -1.51187e+04 -1.23445e+05 3.07296e+04 -9.27156e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 -4.96302e+01 2.03779e-04 DD step 231914999 load imb.: force 23.3% Step Time Lambda 231915000 4638300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92440e+03 1.19025e+04 6.51853e+00 6.50345e+01 -8.90610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39774e+04 -1.50352e+04 -1.23175e+05 3.07249e+04 -9.24502e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 1.72581e+01 2.02307e-04 DD step 231919999 load imb.: force 23.7% Step Time Lambda 231920000 4638400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05636e+03 1.20503e+04 1.45281e+01 3.34453e+01 -8.90783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43081e+04 -1.50542e+04 -1.23286e+05 3.01814e+04 -9.31046e+04 Temperature Pressure (bar) Constr. rmsd 2.95600e+02 3.19958e+01 1.92991e-04 DD step 231924999 load imb.: force 22.1% Step Time Lambda 231925000 4638500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02078e+03 1.19572e+04 2.10678e+01 5.38894e+01 -8.88293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40780e+04 -1.49748e+04 -1.22829e+05 3.07741e+04 -9.20551e+04 Temperature Pressure (bar) Constr. rmsd 3.01404e+02 5.96234e+01 2.00681e-04 Writing checkpoint, step 231927685 at Thu Apr 9 10:39:43 2015 DD step 231929999 load imb.: force 26.6% Step Time Lambda 231930000 4638600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16236e+03 1.18802e+04 1.33485e+01 6.02909e+01 -8.89413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34986e+04 -1.50220e+04 -1.22346e+05 3.06022e+04 -9.17435e+04 Temperature Pressure (bar) Constr. rmsd 2.99722e+02 -4.33647e+01 1.87487e-04 DD step 231934999 load imb.: force 20.9% Step Time Lambda 231935000 4638700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95422e+03 1.20509e+04 2.23609e+01 6.87214e+01 -8.87363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35567e+04 -1.51062e+04 -1.22303e+05 3.03065e+04 -9.19965e+04 Temperature Pressure (bar) Constr. rmsd 2.96825e+02 -7.00660e+01 2.00746e-04 DD step 231939999 load imb.: force 21.6% Step Time Lambda 231940000 4638800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92251e+03 1.20853e+04 1.15143e+01 7.47517e+01 -8.84849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41733e+04 -1.50576e+04 -1.22622e+05 3.05967e+04 -9.20249e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 7.51161e+00 2.04988e-04 DD step 231944999 load imb.: force 20.1% Step Time Lambda 231945000 4638900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95353e+03 1.20310e+04 2.04730e+01 8.36441e+01 -8.91142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36012e+04 -1.49839e+04 -1.22611e+05 3.07286e+04 -9.18820e+04 Temperature Pressure (bar) Constr. rmsd 3.00959e+02 -8.62866e+01 1.92771e-04 DD step 231949999 load imb.: force 23.0% Step Time Lambda 231950000 4639000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85385e+03 1.18207e+04 2.13893e+01 6.09064e+01 -8.89414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32938e+04 -1.49961e+04 -1.22474e+05 3.06351e+04 -9.18394e+04 Temperature Pressure (bar) Constr. rmsd 3.00044e+02 1.77799e+01 2.01712e-04 DD step 231954999 load imb.: force 23.7% Step Time Lambda 231955000 4639100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06449e+03 1.18942e+04 2.00542e+01 6.33863e+01 -8.93661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41959e+04 -1.50379e+04 -1.23558e+05 3.08486e+04 -9.27091e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 7.83847e+01 1.89224e-04 DD step 231959999 load imb.: force 21.8% Step Time Lambda 231960000 4639200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12824e+03 1.21619e+04 2.99047e+01 5.29072e+01 -8.92557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43634e+04 -1.50797e+04 -1.23326e+05 3.10076e+04 -9.23182e+04 Temperature Pressure (bar) Constr. rmsd 3.03692e+02 3.74891e+01 1.94553e-04 DD step 231964999 load imb.: force 21.8% Step Time Lambda 231965000 4639300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92152e+03 1.19074e+04 1.45006e+01 8.04428e+01 -8.86796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41185e+04 -1.49815e+04 -1.22856e+05 3.05025e+04 -9.23534e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 4.35746e+01 1.98768e-04 DD step 231969999 load imb.: force 27.4% Step Time Lambda 231970000 4639400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01279e+03 1.20585e+04 3.47505e+01 6.39501e+01 -8.88303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45271e+04 -1.50426e+04 -1.23230e+05 3.06880e+04 -9.25421e+04 Temperature Pressure (bar) Constr. rmsd 3.00562e+02 3.18536e+01 1.91547e-04 DD step 231974999 load imb.: force 20.8% Step Time Lambda 231975000 4639500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13004e+03 1.20518e+04 1.80080e+01 4.62665e+01 -8.90953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39998e+04 -1.51914e+04 -1.23040e+05 3.07767e+04 -9.22638e+04 Temperature Pressure (bar) Constr. rmsd 3.01431e+02 -4.70214e+01 1.94547e-04 DD step 231979999 load imb.: force 23.0% Step Time Lambda 231980000 4639600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06038e+03 1.19166e+04 1.76077e+01 4.68643e+01 -8.86586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42202e+04 -1.49964e+04 -1.22834e+05 3.03572e+04 -9.24765e+04 Temperature Pressure (bar) Constr. rmsd 2.97322e+02 1.09755e+02 1.91920e-04 DD step 231984999 load imb.: force 22.1% Step Time Lambda 231985000 4639700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03911e+03 1.20212e+04 1.51297e+01 6.12970e+01 -8.92994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38588e+04 -1.50127e+04 -1.23034e+05 3.03107e+04 -9.27235e+04 Temperature Pressure (bar) Constr. rmsd 2.96866e+02 -2.16404e+01 2.09054e-04 DD step 231989999 load imb.: force 19.8% Step Time Lambda 231990000 4639800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90403e+03 1.17593e+04 1.32203e+01 4.91299e+01 -8.96703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33520e+04 -1.49147e+04 -1.23211e+05 3.06811e+04 -9.25302e+04 Temperature Pressure (bar) Constr. rmsd 3.00494e+02 5.42988e-01 1.88434e-04 DD step 231994999 load imb.: force 24.3% Step Time Lambda 231995000 4639900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10948e+03 1.20191e+04 1.20285e+01 5.89744e+01 -8.93506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36985e+04 -1.48103e+04 -1.22660e+05 3.10012e+04 -9.16586e+04 Temperature Pressure (bar) Constr. rmsd 3.03629e+02 3.08257e+01 2.07113e-04 DD step 231999999 load imb.: force 22.5% Step Time Lambda 232000000 4640000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85509e+03 1.18447e+04 2.51926e+01 5.33604e+01 -8.88268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39700e+04 -1.50547e+04 -1.23073e+05 3.05168e+04 -9.25563e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 4.93559e+01 1.98458e-04 DD step 232004999 load imb.: force 24.5% Step Time Lambda 232005000 4640100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96128e+03 1.19965e+04 1.99582e+01 5.54719e+01 -8.89367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37126e+04 -1.49698e+04 -1.22586e+05 3.02186e+04 -9.23674e+04 Temperature Pressure (bar) Constr. rmsd 2.95965e+02 -2.56326e+01 2.00894e-04 DD step 232009999 load imb.: force 27.5% Step Time Lambda 232010000 4640200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16535e+03 1.19498e+04 1.42900e+01 6.39504e+01 -8.91554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41926e+04 -1.50576e+04 -1.23212e+05 3.03896e+04 -9.28226e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 -6.34750e+00 1.85365e-04 DD step 232014999 load imb.: force 22.0% Step Time Lambda 232015000 4640300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02888e+03 1.20244e+04 2.15457e+01 5.64792e+01 -8.86124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44576e+04 -1.50376e+04 -1.22976e+05 3.08629e+04 -9.21135e+04 Temperature Pressure (bar) Constr. rmsd 3.02274e+02 5.03742e+01 2.04425e-04 DD step 232019999 load imb.: force 24.9% Step Time Lambda 232020000 4640400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01036e+03 1.20476e+04 1.35805e+01 5.11523e+01 -8.86350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40544e+04 -1.50845e+04 -1.22651e+05 3.07546e+04 -9.18966e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 -1.11551e+01 1.96376e-04 DD step 232024999 load imb.: force 21.2% Step Time Lambda 232025000 4640500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93447e+03 1.20378e+04 2.80737e+01 5.27432e+01 -8.89074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43990e+04 -1.50829e+04 -1.23336e+05 3.02911e+04 -9.30451e+04 Temperature Pressure (bar) Constr. rmsd 2.96674e+02 -3.45783e+01 1.93445e-04 DD step 232029999 load imb.: force 24.0% Step Time Lambda 232030000 4640600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00990e+03 1.18473e+04 1.54242e+01 5.42917e+01 -8.93367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36807e+04 -1.49565e+04 -1.23047e+05 3.12001e+04 -9.18468e+04 Temperature Pressure (bar) Constr. rmsd 3.05577e+02 5.95632e+01 1.99687e-04 DD step 232034999 load imb.: force 21.0% Step Time Lambda 232035000 4640700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04249e+03 1.20221e+04 3.13068e+01 8.33280e+01 -8.95938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40589e+04 -1.50813e+04 -1.23555e+05 3.04653e+04 -9.30895e+04 Temperature Pressure (bar) Constr. rmsd 2.98381e+02 -6.13196e+01 1.89040e-04 DD step 232039999 load imb.: force 25.0% Step Time Lambda 232040000 4640800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83056e+03 1.18429e+04 1.55611e+01 5.60012e+01 -8.89751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36204e+04 -1.49089e+04 -1.22759e+05 3.06517e+04 -9.21077e+04 Temperature Pressure (bar) Constr. rmsd 3.00206e+02 1.55234e+01 2.05676e-04 DD step 232044999 load imb.: force 24.3% Step Time Lambda 232045000 4640900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11922e+03 1.20602e+04 1.44452e+01 5.21112e+01 -8.89810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43985e+04 -1.52286e+04 -1.23362e+05 3.06097e+04 -9.27525e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -2.07364e+01 1.99042e-04 DD step 232049999 load imb.: force 20.9% Step Time Lambda 232050000 4641000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07636e+03 1.17534e+04 3.00808e+01 6.35233e+01 -8.85906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36087e+04 -1.48953e+04 -1.22171e+05 3.08146e+04 -9.13565e+04 Temperature Pressure (bar) Constr. rmsd 3.01801e+02 3.44268e+01 1.81374e-04 DD step 232054999 load imb.: force 22.4% Step Time Lambda 232055000 4641100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88412e+03 1.18273e+04 2.13633e+01 7.69807e+01 -8.88305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39859e+04 -1.49987e+04 -1.23005e+05 3.09510e+04 -9.20543e+04 Temperature Pressure (bar) Constr. rmsd 3.03138e+02 5.30441e+01 1.95233e-04 DD step 232059999 load imb.: force 20.8% Step Time Lambda 232060000 4641200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12034e+03 1.18704e+04 1.56732e+01 5.25193e+01 -8.96945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43961e+04 -1.51444e+04 -1.24176e+05 3.04893e+04 -9.36869e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 6.94722e+01 1.94153e-04 DD step 232064999 load imb.: force 22.6% Step Time Lambda 232065000 4641300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12017e+03 1.17677e+04 1.92527e+01 6.06202e+01 -8.92754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38478e+04 -1.50517e+04 -1.23207e+05 3.09804e+04 -9.22268e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 -2.26759e+01 1.88772e-04 DD step 232069999 load imb.: force 20.2% Step Time Lambda 232070000 4641400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01114e+03 1.18975e+04 1.69450e+01 5.99901e+01 -8.89629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40052e+04 -1.49767e+04 -1.22959e+05 3.04590e+04 -9.25002e+04 Temperature Pressure (bar) Constr. rmsd 2.98319e+02 -1.12703e+01 2.00330e-04 DD step 232074999 load imb.: force 20.5% Step Time Lambda 232075000 4641500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17414e+03 1.18043e+04 2.02357e+01 7.08015e+01 -8.89486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44422e+04 -1.50915e+04 -1.23413e+05 3.07609e+04 -9.26519e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 7.83142e+00 2.00458e-04 DD step 232079999 load imb.: force 23.5% Step Time Lambda 232080000 4641600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04947e+03 1.17648e+04 9.16510e+00 5.01227e+01 -8.96325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41415e+04 -1.51248e+04 -1.24025e+05 3.07463e+04 -9.32790e+04 Temperature Pressure (bar) Constr. rmsd 3.01132e+02 -6.78044e+00 1.99490e-04 DD step 232084999 load imb.: force 23.0% Step Time Lambda 232085000 4641700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96594e+03 1.21382e+04 2.40738e+01 6.97017e+01 -8.90379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48498e+04 -1.52457e+04 -1.23936e+05 3.04554e+04 -9.34801e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 4.20565e+01 2.01692e-04 DD step 232089999 load imb.: force 25.3% Step Time Lambda 232090000 4641800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07690e+03 1.16572e+04 1.07760e+01 5.25907e+01 -8.90468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35890e+04 -1.49463e+04 -1.22785e+05 3.09528e+04 -9.18317e+04 Temperature Pressure (bar) Constr. rmsd 3.03155e+02 -3.33889e+01 2.02305e-04 DD step 232094999 load imb.: force 20.1% Step Time Lambda 232095000 4641900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96021e+03 1.18215e+04 2.65700e+01 6.65203e+01 -8.88981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.49107e+04 -1.23289e+05 3.04396e+04 -9.28496e+04 Temperature Pressure (bar) Constr. rmsd 2.98129e+02 8.77597e+01 1.95939e-04 DD step 232099999 load imb.: force 24.0% Step Time Lambda 232100000 4642000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05907e+03 1.18732e+04 1.27241e+01 6.60724e+01 -8.96943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39509e+04 -1.49119e+04 -1.23546e+05 3.02468e+04 -9.32992e+04 Temperature Pressure (bar) Constr. rmsd 2.96240e+02 7.92438e+01 1.95187e-04 DD step 232104999 load imb.: force 21.0% Step Time Lambda 232105000 4642100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90210e+03 1.18124e+04 1.23531e+01 6.79370e+01 -8.88445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35498e+04 -1.48337e+04 -1.22433e+05 3.07401e+04 -9.16933e+04 Temperature Pressure (bar) Constr. rmsd 3.01071e+02 8.41267e+01 1.98716e-04 DD step 232109999 load imb.: force 24.8% Step Time Lambda 232110000 4642200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17280e+03 1.18646e+04 1.79332e+01 6.98180e+01 -8.87531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42018e+04 -1.51298e+04 -1.22960e+05 3.07616e+04 -9.21980e+04 Temperature Pressure (bar) Constr. rmsd 3.01283e+02 -5.11559e+01 1.93473e-04 DD step 232114999 load imb.: force 25.3% Step Time Lambda 232115000 4642300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93471e+03 1.20332e+04 1.07402e+01 5.55674e+01 -8.92153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36473e+04 -1.51349e+04 -1.22963e+05 3.07723e+04 -9.21909e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 1.10981e+01 1.86501e-04 DD step 232119999 load imb.: force 26.3% Step Time Lambda 232120000 4642400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12282e+03 1.19621e+04 2.74480e+01 4.38952e+01 -8.92915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38618e+04 -1.50862e+04 -1.23083e+05 3.01334e+04 -9.29499e+04 Temperature Pressure (bar) Constr. rmsd 2.95129e+02 -7.71300e+01 2.00792e-04 DD step 232124999 load imb.: force 22.2% Step Time Lambda 232125000 4642500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13544e+03 1.17883e+04 1.62155e+01 6.58555e+01 -8.95006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39651e+04 -1.51536e+04 -1.23613e+05 3.06783e+04 -9.29351e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 4.23861e+01 1.93372e-04 DD step 232129999 load imb.: force 20.4% Step Time Lambda 232130000 4642600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92673e+03 1.18153e+04 1.97263e+01 7.38609e+01 -8.91429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38969e+04 -1.50068e+04 -1.23211e+05 3.07161e+04 -9.24949e+04 Temperature Pressure (bar) Constr. rmsd 3.00836e+02 7.33273e+00 1.85488e-04 DD step 232134999 load imb.: force 24.9% Step Time Lambda 232135000 4642700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02791e+03 1.20484e+04 8.45781e+00 3.92908e+01 -8.94144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40611e+04 -1.50527e+04 -1.23404e+05 3.06625e+04 -9.27416e+04 Temperature Pressure (bar) Constr. rmsd 3.00312e+02 5.69597e+01 2.01771e-04 DD step 232139999 load imb.: force 18.2% Step Time Lambda 232140000 4642800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13510e+03 1.18604e+04 1.63210e+01 7.80073e+01 -8.94819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41750e+04 -1.49933e+04 -1.23560e+05 3.07249e+04 -9.28355e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 7.09832e+01 1.94178e-04 DD step 232144999 load imb.: force 20.0% Step Time Lambda 232145000 4642900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11740e+03 1.18069e+04 1.70209e+01 5.20124e+01 -8.90207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44123e+04 -1.49455e+04 -1.23385e+05 3.13971e+04 -9.19881e+04 Temperature Pressure (bar) Constr. rmsd 3.07507e+02 7.81393e+01 2.06856e-04 DD step 232149999 load imb.: force 19.8% Step Time Lambda 232150000 4643000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01629e+03 1.18204e+04 1.57967e+01 4.22255e+01 -8.94074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41116e+04 -1.50238e+04 -1.23648e+05 3.07056e+04 -9.29425e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 4.53624e+01 2.08070e-04 DD step 232154999 load imb.: force 20.3% Step Time Lambda 232155000 4643100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15568e+03 1.18164e+04 2.27272e+01 6.91500e+01 -8.91076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41025e+04 -1.51925e+04 -1.23339e+05 3.08574e+04 -9.24811e+04 Temperature Pressure (bar) Constr. rmsd 3.02221e+02 -3.15049e+01 2.12786e-04 DD step 232159999 load imb.: force 22.3% Step Time Lambda 232160000 4643200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96620e+03 1.17652e+04 2.33764e+01 7.15627e+01 -8.86681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36908e+04 -1.50354e+04 -1.22568e+05 3.02430e+04 -9.23249e+04 Temperature Pressure (bar) Constr. rmsd 2.96203e+02 7.84786e+01 1.92604e-04 DD step 232164999 load imb.: force 20.3% Step Time Lambda 232165000 4643300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11488e+03 1.17669e+04 1.38373e+01 5.84676e+01 -8.91215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38404e+04 -1.50179e+04 -1.23026e+05 3.03509e+04 -9.26748e+04 Temperature Pressure (bar) Constr. rmsd 2.97260e+02 5.02856e+01 1.95601e-04 DD step 232169999 load imb.: force 22.7% Step Time Lambda 232170000 4643400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17857e+03 1.19491e+04 1.07231e+01 3.88296e+01 -8.93083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45687e+04 -1.49842e+04 -1.23684e+05 3.09842e+04 -9.26998e+04 Temperature Pressure (bar) Constr. rmsd 3.03462e+02 4.95815e+01 1.98741e-04 DD step 232174999 load imb.: force 23.8% Step Time Lambda 232175000 4643500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08313e+03 1.18057e+04 1.36667e+01 4.87216e+01 -8.91928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32966e+04 -1.48215e+04 -1.22360e+05 3.10479e+04 -9.13118e+04 Temperature Pressure (bar) Constr. rmsd 3.04086e+02 1.66608e+01 2.02324e-04 DD step 232179999 load imb.: force 25.7% Step Time Lambda 232180000 4643600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03350e+03 1.20223e+04 1.33512e+01 5.15544e+01 -8.98897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47363e+04 -1.52091e+04 -1.24714e+05 3.04827e+04 -9.42317e+04 Temperature Pressure (bar) Constr. rmsd 2.98551e+02 2.60645e+01 1.82532e-04 DD step 232184999 load imb.: force 22.4% Step Time Lambda 232185000 4643700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03707e+03 1.16690e+04 1.43560e+01 6.10756e+01 -8.95603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34905e+04 -1.48629e+04 -1.23132e+05 3.05298e+04 -9.26022e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 -4.16492e+01 1.82758e-04 DD step 232189999 load imb.: force 23.7% Step Time Lambda 232190000 4643800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94724e+03 1.18894e+04 7.52141e+00 7.30565e+01 -8.93833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35862e+04 -1.48146e+04 -1.22867e+05 3.05261e+04 -9.23409e+04 Temperature Pressure (bar) Constr. rmsd 2.98976e+02 2.56180e+01 1.80995e-04 DD step 232194999 load imb.: force 27.7% Step Time Lambda 232195000 4643900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27438e+03 1.18388e+04 1.96421e+01 6.98767e+01 -8.89766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41148e+04 -1.50688e+04 -1.22958e+05 3.06567e+04 -9.23009e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 2.93954e+01 1.91076e-04 DD step 232199999 load imb.: force 23.9% Step Time Lambda 232200000 4644000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06415e+03 1.20090e+04 1.68425e+01 6.16434e+01 -8.97345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.50713e+04 -1.23912e+05 3.07845e+04 -9.31279e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 3.89558e+01 1.87268e-04 DD step 232204999 load imb.: force 25.0% Step Time Lambda 232205000 4644100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05109e+03 1.19343e+04 1.02024e+01 4.86165e+01 -8.89743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38382e+04 -1.50061e+04 -1.22774e+05 3.07114e+04 -9.20629e+04 Temperature Pressure (bar) Constr. rmsd 3.00791e+02 -1.82462e+01 2.07834e-04 DD step 232209999 load imb.: force 23.3% Step Time Lambda 232210000 4644200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25821e+03 1.16822e+04 2.03643e+01 5.74021e+01 -8.93020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34921e+04 -1.49281e+04 -1.22704e+05 3.07949e+04 -9.19091e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 -3.22111e+01 2.01902e-04 DD step 232214999 load imb.: force 20.6% Step Time Lambda 232215000 4644300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10026e+03 1.18866e+04 1.28077e+01 7.64813e+01 -8.99496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32971e+04 -1.48389e+04 -1.23009e+05 3.03717e+04 -9.26378e+04 Temperature Pressure (bar) Constr. rmsd 2.97463e+02 -1.59133e+01 1.82101e-04 DD step 232219999 load imb.: force 24.9% Step Time Lambda 232220000 4644400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93421e+03 1.17959e+04 1.99726e+01 5.96594e+01 -8.98143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42027e+04 -1.49864e+04 -1.24194e+05 3.06488e+04 -9.35449e+04 Temperature Pressure (bar) Constr. rmsd 3.00178e+02 -7.22707e+01 1.92369e-04 DD step 232224999 load imb.: force 24.5% Step Time Lambda 232225000 4644500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16347e+03 1.17870e+04 1.78554e+01 6.22886e+01 -8.94230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37394e+04 -1.50637e+04 -1.23195e+05 3.07591e+04 -9.24363e+04 Temperature Pressure (bar) Constr. rmsd 3.01258e+02 2.01614e+01 1.95599e-04 DD step 232229999 load imb.: force 21.7% Step Time Lambda 232230000 4644600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23727e+03 1.19329e+04 1.06968e+01 8.02615e+01 -8.91799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46590e+04 -1.50454e+04 -1.23623e+05 3.06595e+04 -9.29636e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -3.84062e+00 1.85867e-04 DD step 232234999 load imb.: force 21.5% Step Time Lambda 232235000 4644700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06396e+03 1.19385e+04 2.09734e+01 6.16646e+01 -8.90364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43219e+04 -1.51952e+04 -1.23468e+05 3.05510e+04 -9.29174e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 6.66386e+00 1.98374e-04 DD step 232239999 load imb.: force 19.9% Step Time Lambda 232240000 4644800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13957e+03 1.17900e+04 2.04913e+01 7.52328e+01 -8.96026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37022e+04 -1.48923e+04 -1.23172e+05 3.09779e+04 -9.21939e+04 Temperature Pressure (bar) Constr. rmsd 3.03401e+02 -8.47002e+01 2.07307e-04 DD step 232244999 load imb.: force 24.4% Step Time Lambda 232245000 4644900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19346e+03 1.20409e+04 1.37847e+01 7.22753e+01 -8.92605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40094e+04 -1.51857e+04 -1.23135e+05 3.04591e+04 -9.26761e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 -2.94649e+01 1.96096e-04 DD step 232249999 load imb.: force 22.4% Step Time Lambda 232250000 4645000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03795e+03 1.18319e+04 2.37033e+01 5.12449e+01 -8.89087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.49953e+04 -1.23051e+05 3.06494e+04 -9.24015e+04 Temperature Pressure (bar) Constr. rmsd 3.00184e+02 -2.07552e+01 1.94397e-04 DD step 232254999 load imb.: force 22.7% Step Time Lambda 232255000 4645100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13355e+03 1.20780e+04 1.12050e+01 7.31491e+01 -8.90106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46487e+04 -1.52345e+04 -1.23598e+05 3.03540e+04 -9.32439e+04 Temperature Pressure (bar) Constr. rmsd 2.97291e+02 2.13339e+01 1.93647e-04 DD step 232259999 load imb.: force 20.1% Step Time Lambda 232260000 4645200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19694e+03 1.18053e+04 1.17465e+01 3.62261e+01 -8.93029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40182e+04 -1.48936e+04 -1.23164e+05 3.01047e+04 -9.30598e+04 Temperature Pressure (bar) Constr. rmsd 2.94848e+02 2.82019e+01 1.97052e-04 DD step 232264999 load imb.: force 18.9% Step Time Lambda 232265000 4645300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14203e+03 1.18581e+04 1.72293e+01 4.66431e+01 -8.91425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44859e+04 -1.49241e+04 -1.23488e+05 3.05043e+04 -9.29842e+04 Temperature Pressure (bar) Constr. rmsd 2.98762e+02 3.89681e+01 1.95399e-04 DD step 232269999 load imb.: force 23.2% Step Time Lambda 232270000 4645400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90456e+03 1.19320e+04 1.84799e+01 7.42953e+01 -8.94198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44372e+04 -1.50560e+04 -1.23984e+05 3.06234e+04 -9.33603e+04 Temperature Pressure (bar) Constr. rmsd 2.99929e+02 2.35640e-02 2.00442e-04 DD step 232274999 load imb.: force 21.5% Step Time Lambda 232275000 4645500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09523e+03 1.17552e+04 2.36157e+01 7.68896e+01 -8.88414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37668e+04 -1.50131e+04 -1.22670e+05 3.08570e+04 -9.18133e+04 Temperature Pressure (bar) Constr. rmsd 3.02217e+02 6.85770e+01 2.02431e-04 DD step 232279999 load imb.: force 20.8% Step Time Lambda 232280000 4645600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09849e+03 1.18653e+04 1.69242e+01 5.78026e+01 -8.89248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47166e+04 -1.50776e+04 -1.23680e+05 3.10828e+04 -9.25977e+04 Temperature Pressure (bar) Constr. rmsd 3.04428e+02 8.36816e+01 2.05926e-04 DD step 232284999 load imb.: force 22.5% Step Time Lambda 232285000 4645700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08303e+03 1.19960e+04 2.48017e+01 5.75201e+01 -8.94209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43586e+04 -1.50819e+04 -1.23700e+05 3.03282e+04 -9.33719e+04 Temperature Pressure (bar) Constr. rmsd 2.97037e+02 -8.88303e+00 1.92884e-04 DD step 232289999 load imb.: force 18.9% Step Time Lambda 232290000 4645800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21240e+03 1.19273e+04 2.43875e+01 5.48867e+01 -8.86483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46822e+04 -1.51956e+04 -1.23307e+05 3.05295e+04 -9.27777e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 1.18761e+01 1.94343e-04 DD step 232294999 load imb.: force 24.7% Step Time Lambda 232295000 4645900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00096e+03 1.20197e+04 2.48234e+01 5.23447e+01 -8.92309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48959e+04 -1.50681e+04 -1.24097e+05 3.11431e+04 -9.29539e+04 Temperature Pressure (bar) Constr. rmsd 3.05019e+02 4.12289e+01 1.99348e-04 DD step 232299999 load imb.: force 27.7% Step Time Lambda 232300000 4646000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98691e+03 1.21816e+04 2.96372e+01 7.07320e+01 -8.92832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44478e+04 -1.50967e+04 -1.23559e+05 3.05354e+04 -9.30234e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 -9.17843e+00 1.89570e-04 DD step 232304999 load imb.: force 24.1% Step Time Lambda 232305000 4646100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74986e+03 1.18290e+04 1.53280e+01 8.78352e+01 -8.91140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32265e+04 -1.49234e+04 -1.22582e+05 3.03924e+04 -9.21895e+04 Temperature Pressure (bar) Constr. rmsd 2.97666e+02 -3.65267e+01 1.95689e-04 DD step 232309999 load imb.: force 24.6% Step Time Lambda 232310000 4646200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74175e+03 1.20304e+04 1.49736e+01 6.66415e+01 -8.90185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44047e+04 -1.50127e+04 -1.23582e+05 3.02637e+04 -9.33185e+04 Temperature Pressure (bar) Constr. rmsd 2.96406e+02 5.23367e+01 1.92229e-04 DD step 232314999 load imb.: force 24.8% Step Time Lambda 232315000 4646300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31106e+03 1.17861e+04 1.99371e+01 6.47712e+01 -8.95276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38156e+04 -1.50964e+04 -1.23258e+05 3.05024e+04 -9.27554e+04 Temperature Pressure (bar) Constr. rmsd 2.98743e+02 -6.19073e+01 1.98202e-04 DD step 232319999 load imb.: force 23.5% Step Time Lambda 232320000 4646400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10136e+03 1.20404e+04 2.78647e+01 5.05525e+01 -8.95202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40405e+04 -1.51543e+04 -1.23495e+05 3.05870e+04 -9.29078e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 7.62696e+01 1.93919e-04 DD step 232324999 load imb.: force 24.9% Step Time Lambda 232325000 4646500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11374e+03 1.18383e+04 6.78905e+00 4.35028e+01 -8.92816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45103e+04 -1.51249e+04 -1.23914e+05 3.09842e+04 -9.29302e+04 Temperature Pressure (bar) Constr. rmsd 3.03463e+02 8.13503e+01 2.12749e-04 DD step 232329999 load imb.: force 20.6% Step Time Lambda 232330000 4646600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10412e+03 1.18957e+04 1.15990e+01 6.46433e+01 -8.94510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37044e+04 -1.50729e+04 -1.23152e+05 3.09006e+04 -9.22517e+04 Temperature Pressure (bar) Constr. rmsd 3.02644e+02 -8.23942e+01 2.02414e-04 DD step 232334999 load imb.: force 25.2% Step Time Lambda 232335000 4646700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92117e+03 1.18373e+04 1.71029e+01 5.53973e+01 -8.93319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45094e+04 -1.49776e+04 -1.23988e+05 3.06476e+04 -9.33405e+04 Temperature Pressure (bar) Constr. rmsd 3.00166e+02 5.16339e+01 2.04784e-04 DD step 232339999 load imb.: force 21.1% Step Time Lambda 232340000 4646800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88052e+03 1.17916e+04 1.60675e+01 5.70779e+01 -8.94018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41728e+04 -1.50064e+04 -1.23836e+05 3.07338e+04 -9.31019e+04 Temperature Pressure (bar) Constr. rmsd 3.01010e+02 2.34266e+01 1.91943e-04 DD step 232344999 load imb.: force 24.7% Step Time Lambda 232345000 4646900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00080e+03 1.18321e+04 1.01231e+01 7.37861e+01 -8.89213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37499e+04 -1.49358e+04 -1.22690e+05 3.09322e+04 -9.17580e+04 Temperature Pressure (bar) Constr. rmsd 3.02953e+02 1.54391e+01 1.96207e-04 DD step 232349999 load imb.: force 22.9% Step Time Lambda 232350000 4647000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93011e+03 1.18806e+04 1.74107e+01 6.94350e+01 -8.94581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37613e+04 -1.50109e+04 -1.23333e+05 3.07193e+04 -9.26135e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 -3.85846e+01 1.90967e-04 DD step 232354999 load imb.: force 24.4% Step Time Lambda 232355000 4647100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76849e+03 1.18054e+04 1.81361e+01 5.15255e+01 -8.86467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38545e+04 -1.50094e+04 -1.22867e+05 3.03836e+04 -9.24835e+04 Temperature Pressure (bar) Constr. rmsd 2.97580e+02 -3.64109e+00 1.98412e-04 DD step 232359999 load imb.: force 21.3% Step Time Lambda 232360000 4647200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10324e+03 1.17917e+04 2.18957e+01 4.50130e+01 -8.90924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39922e+04 -1.49293e+04 -1.23052e+05 3.09411e+04 -9.21110e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 -2.66354e+01 2.04659e-04 DD step 232364999 load imb.: force 22.7% Step Time Lambda 232365000 4647300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88107e+03 1.18100e+04 1.91827e+01 8.52748e+01 -8.91034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32052e+04 -1.49438e+04 -1.22457e+05 3.06330e+04 -9.18239e+04 Temperature Pressure (bar) Constr. rmsd 3.00023e+02 3.83390e+01 1.96311e-04 DD step 232369999 load imb.: force 20.9% Step Time Lambda 232370000 4647400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86939e+03 1.17648e+04 1.64442e+01 6.15061e+01 -8.96262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40734e+04 -1.48970e+04 -1.23884e+05 3.06435e+04 -9.32410e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 -7.33355e+00 2.02136e-04 DD step 232374999 load imb.: force 23.2% Step Time Lambda 232375000 4647500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03455e+03 1.18205e+04 1.94521e+01 6.00255e+01 -8.94436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35642e+04 -1.51406e+04 -1.23214e+05 3.09139e+04 -9.23000e+04 Temperature Pressure (bar) Constr. rmsd 3.02774e+02 2.31157e+01 1.96608e-04 DD step 232379999 load imb.: force 24.4% Step Time Lambda 232380000 4647600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01773e+03 1.19845e+04 1.93570e+01 5.67085e+01 -8.90145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42033e+04 -1.49468e+04 -1.23086e+05 3.09011e+04 -9.21852e+04 Temperature Pressure (bar) Constr. rmsd 3.02649e+02 1.44680e+01 1.96241e-04 DD step 232384999 load imb.: force 23.2% Step Time Lambda 232385000 4647700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18204e+03 1.17171e+04 1.12933e+01 5.56867e+01 -8.91181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34192e+04 -1.49301e+04 -1.22501e+05 3.05470e+04 -9.19543e+04 Temperature Pressure (bar) Constr. rmsd 2.99180e+02 -3.26671e+01 1.97989e-04 DD step 232389999 load imb.: force 24.8% Step Time Lambda 232390000 4647800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22121e+03 1.17759e+04 5.59125e+00 9.19762e+01 -8.90714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39596e+04 -1.50155e+04 -1.22952e+05 3.03875e+04 -9.25644e+04 Temperature Pressure (bar) Constr. rmsd 2.97618e+02 5.77425e+01 1.91918e-04 Writing checkpoint, step 232391995 at Thu Apr 9 10:54:43 2015 DD step 232394999 load imb.: force 24.5% Step Time Lambda 232395000 4647900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02956e+03 1.19051e+04 1.78317e+01 5.96147e+01 -8.95434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39081e+04 -1.50377e+04 -1.23477e+05 3.09205e+04 -9.25565e+04 Temperature Pressure (bar) Constr. rmsd 3.02838e+02 -1.23087e+01 2.07874e-04 DD step 232399999 load imb.: force 20.5% Step Time Lambda 232400000 4648000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12754e+03 1.17302e+04 2.06346e+01 4.33139e+01 -8.95710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33260e+04 -1.50636e+04 -1.23039e+05 3.09448e+04 -9.20942e+04 Temperature Pressure (bar) Constr. rmsd 3.03076e+02 -3.22861e+01 2.00697e-04 DD step 232404999 load imb.: force 22.6% Step Time Lambda 232405000 4648100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18180e+03 1.18354e+04 2.51591e+01 4.21559e+01 -8.92819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39306e+04 -1.50953e+04 -1.23223e+05 3.07327e+04 -9.24905e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 -1.01082e+01 1.97806e-04 DD step 232409999 load imb.: force 21.5% Step Time Lambda 232410000 4648200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21748e+03 1.19958e+04 2.97172e+01 4.58757e+01 -8.89840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46294e+04 -1.52651e+04 -1.23590e+05 3.04230e+04 -9.31667e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 7.69490e+01 1.99535e-04 DD step 232414999 load imb.: force 22.4% Step Time Lambda 232415000 4648300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12945e+03 1.17834e+04 1.61479e+01 4.84028e+01 -8.92199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36239e+04 -1.51618e+04 -1.23028e+05 3.10594e+04 -9.19688e+04 Temperature Pressure (bar) Constr. rmsd 3.04199e+02 2.28171e+01 2.01201e-04 DD step 232419999 load imb.: force 27.2% Step Time Lambda 232420000 4648400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06519e+03 1.20326e+04 1.94660e+01 7.05486e+01 -8.93781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43662e+04 -1.50905e+04 -1.23647e+05 3.08183e+04 -9.28287e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 -5.16973e+01 1.95134e-04 DD step 232424999 load imb.: force 21.7% Step Time Lambda 232425000 4648500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18847e+03 1.17507e+04 1.93138e+01 6.39185e+01 -8.94764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32489e+04 -1.49490e+04 -1.22652e+05 3.16720e+04 -9.09799e+04 Temperature Pressure (bar) Constr. rmsd 3.10199e+02 -2.13345e+01 1.97929e-04 DD step 232429999 load imb.: force 19.3% Step Time Lambda 232430000 4648600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99157e+03 1.20298e+04 1.90476e+01 6.86130e+01 -8.87539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37011e+04 -1.49629e+04 -1.22309e+05 3.07512e+04 -9.15576e+04 Temperature Pressure (bar) Constr. rmsd 3.01181e+02 -6.14899e+01 1.87412e-04 DD step 232434999 load imb.: force 25.5% Step Time Lambda 232435000 4648700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86185e+03 1.18702e+04 1.64619e+01 5.21016e+01 -8.90657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42284e+04 -1.50679e+04 -1.23561e+05 3.06512e+04 -9.29102e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 -1.11243e+02 1.91719e-04 DD step 232439999 load imb.: force 20.5% Step Time Lambda 232440000 4648800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18061e+03 1.19240e+04 1.54091e+01 3.81178e+01 -8.95815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41130e+04 -1.50403e+04 -1.23577e+05 3.06431e+04 -9.29336e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 3.93210e+01 2.05741e-04 DD step 232444999 load imb.: force 24.1% Step Time Lambda 232445000 4648900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98234e+03 1.19157e+04 2.07449e+01 7.04565e+01 -8.95371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.50300e+04 -1.23374e+05 3.07388e+04 -9.26348e+04 Temperature Pressure (bar) Constr. rmsd 3.01059e+02 -2.08372e+01 1.94341e-04 DD step 232449999 load imb.: force 20.7% Step Time Lambda 232450000 4649000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17223e+03 1.19117e+04 3.01616e+01 6.72554e+01 -8.97365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38844e+04 -1.51090e+04 -1.23549e+05 3.11382e+04 -9.24104e+04 Temperature Pressure (bar) Constr. rmsd 3.04971e+02 2.45374e+01 1.99905e-04 DD step 232454999 load imb.: force 28.0% Step Time Lambda 232455000 4649100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27971e+03 1.20010e+04 1.61385e+01 4.87480e+01 -8.91723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41170e+04 -1.51581e+04 -1.23102e+05 3.05266e+04 -9.25753e+04 Temperature Pressure (bar) Constr. rmsd 2.98980e+02 -5.55210e+01 1.87942e-04 DD step 232459999 load imb.: force 19.8% Step Time Lambda 232460000 4649200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14770e+03 1.17456e+04 2.48740e+01 7.48673e+01 -8.96673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36641e+04 -1.49783e+04 -1.23317e+05 3.08119e+04 -9.25048e+04 Temperature Pressure (bar) Constr. rmsd 3.01775e+02 1.25905e+01 2.03356e-04 DD step 232464999 load imb.: force 23.7% Step Time Lambda 232465000 4649300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00250e+03 1.22623e+04 2.60720e+01 5.14171e+01 -8.91199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45500e+04 -1.51684e+04 -1.23496e+05 3.06451e+04 -9.28509e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 3.98576e+01 2.03164e-04 DD step 232469999 load imb.: force 22.3% Step Time Lambda 232470000 4649400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13236e+03 1.18946e+04 1.43623e+01 7.12612e+01 -8.92948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40921e+04 -1.49844e+04 -1.23259e+05 3.08640e+04 -9.23947e+04 Temperature Pressure (bar) Constr. rmsd 3.02286e+02 2.82312e+01 1.98761e-04 DD step 232474999 load imb.: force 24.1% Step Time Lambda 232475000 4649500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97963e+03 1.17960e+04 2.12881e+01 6.19762e+01 -8.89947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38283e+04 -1.48699e+04 -1.22834e+05 3.02252e+04 -9.26088e+04 Temperature Pressure (bar) Constr. rmsd 2.96029e+02 1.09241e+01 1.99284e-04 DD step 232479999 load imb.: force 23.7% Step Time Lambda 232480000 4649600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05756e+03 1.17166e+04 1.91139e+01 6.31093e+01 -8.96370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36702e+04 -1.49476e+04 -1.23398e+05 3.11817e+04 -9.22167e+04 Temperature Pressure (bar) Constr. rmsd 3.05397e+02 -3.08021e+00 1.91254e-04 DD step 232484999 load imb.: force 22.0% Step Time Lambda 232485000 4649700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15307e+03 1.18789e+04 9.57749e+00 6.57546e+01 -8.95090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41438e+04 -1.50693e+04 -1.23615e+05 3.02138e+04 -9.34010e+04 Temperature Pressure (bar) Constr. rmsd 2.95918e+02 -2.30698e+01 1.91420e-04 DD step 232489999 load imb.: force 24.3% Step Time Lambda 232490000 4649800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06148e+03 1.22286e+04 1.21939e+01 5.03348e+01 -8.95497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41715e+04 -1.51401e+04 -1.23509e+05 3.00914e+04 -9.34172e+04 Temperature Pressure (bar) Constr. rmsd 2.94719e+02 -4.38610e+01 1.92900e-04 DD step 232494999 load imb.: force 21.5% Step Time Lambda 232495000 4649900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93149e+03 1.16988e+04 2.54284e+01 6.51841e+01 -8.96267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40710e+04 -1.48906e+04 -1.23867e+05 3.02433e+04 -9.36240e+04 Temperature Pressure (bar) Constr. rmsd 2.96207e+02 -8.99757e+01 1.91141e-04 DD step 232499999 load imb.: force 22.9% Step Time Lambda 232500000 4650000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98487e+03 1.18561e+04 2.92762e+01 6.01687e+01 -8.92910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42962e+04 -1.49689e+04 -1.23626e+05 3.10419e+04 -9.25838e+04 Temperature Pressure (bar) Constr. rmsd 3.04028e+02 5.54096e+01 1.93378e-04 DD step 232504999 load imb.: force 23.0% Step Time Lambda 232505000 4650100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01334e+03 1.17989e+04 1.21242e+01 5.26805e+01 -8.90740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38504e+04 -1.50687e+04 -1.23116e+05 3.10418e+04 -9.20742e+04 Temperature Pressure (bar) Constr. rmsd 3.04027e+02 -6.15553e+01 2.05952e-04 DD step 232509999 load imb.: force 23.2% Step Time Lambda 232510000 4650200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90506e+03 1.18482e+04 1.17751e+01 4.09460e+01 -8.90415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40615e+04 -1.50697e+04 -1.23367e+05 3.06604e+04 -9.27062e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 -1.55888e+01 2.07713e-04 DD step 232514999 load imb.: force 22.8% Step Time Lambda 232515000 4650300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08013e+03 1.20916e+04 1.22330e+01 5.44448e+01 -8.97452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40049e+04 -1.50126e+04 -1.23524e+05 3.01362e+04 -9.33879e+04 Temperature Pressure (bar) Constr. rmsd 2.95158e+02 3.08059e+00 2.06779e-04 DD step 232519999 load imb.: force 22.2% Step Time Lambda 232520000 4650400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87632e+03 1.17742e+04 2.15967e+01 6.14402e+01 -8.96009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34293e+04 -1.49040e+04 -1.23201e+05 3.06131e+04 -9.25875e+04 Temperature Pressure (bar) Constr. rmsd 2.99828e+02 -9.48499e+01 1.84484e-04 DD step 232524999 load imb.: force 22.9% Step Time Lambda 232525000 4650500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11757e+03 1.16844e+04 1.58501e+01 4.38931e+01 -8.91186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38898e+04 -1.50331e+04 -1.23180e+05 3.06204e+04 -9.25593e+04 Temperature Pressure (bar) Constr. rmsd 2.99900e+02 4.43465e+01 1.88373e-04 DD step 232529999 load imb.: force 19.6% Step Time Lambda 232530000 4650600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99210e+03 1.20621e+04 1.57732e+01 5.68463e+01 -8.93486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.49470e+04 -1.23775e+05 3.07496e+04 -9.30251e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 -5.48975e+01 2.02218e-04 DD step 232534999 load imb.: force 22.6% Step Time Lambda 232535000 4650700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15734e+03 1.19518e+04 2.65376e+01 5.18117e+01 -8.96195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44390e+04 -1.51104e+04 -1.23981e+05 3.08811e+04 -9.31003e+04 Temperature Pressure (bar) Constr. rmsd 3.02453e+02 2.93641e+01 1.89792e-04 DD step 232539999 load imb.: force 23.7% Step Time Lambda 232540000 4650800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02180e+03 1.19557e+04 2.25421e+01 5.19186e+01 -8.91672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39436e+04 -1.50596e+04 -1.23118e+05 3.05282e+04 -9.25902e+04 Temperature Pressure (bar) Constr. rmsd 2.98996e+02 1.19904e+01 1.94630e-04 DD step 232544999 load imb.: force 21.4% Step Time Lambda 232545000 4650900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84723e+03 1.17569e+04 1.79509e+01 6.64345e+01 -8.97904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37662e+04 -1.49409e+04 -1.23809e+05 3.08663e+04 -9.29427e+04 Temperature Pressure (bar) Constr. rmsd 3.02308e+02 -4.86089e+00 2.09816e-04 DD step 232549999 load imb.: force 22.2% Step Time Lambda 232550000 4651000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23446e+03 1.17097e+04 3.53574e+01 6.81240e+01 -8.94232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41758e+04 -1.49142e+04 -1.23466e+05 3.07899e+04 -9.26757e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 -2.52634e+01 1.96022e-04 DD step 232554999 load imb.: force 23.9% Step Time Lambda 232555000 4651100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95568e+03 1.20657e+04 1.76536e+01 5.88684e+01 -8.94357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38739e+04 -1.49916e+04 -1.23203e+05 3.10524e+04 -9.21509e+04 Temperature Pressure (bar) Constr. rmsd 3.04131e+02 1.03589e+02 2.03577e-04 DD step 232559999 load imb.: force 25.4% Step Time Lambda 232560000 4651200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88754e+03 1.18929e+04 2.68393e+01 6.13228e+01 -8.94488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40784e+04 -1.49685e+04 -1.23627e+05 3.07866e+04 -9.28405e+04 Temperature Pressure (bar) Constr. rmsd 3.01527e+02 -4.14592e+01 1.90097e-04 DD step 232564999 load imb.: force 23.0% Step Time Lambda 232565000 4651300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06730e+03 1.17029e+04 1.67602e+01 6.54919e+01 -8.90420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31163e+04 -1.49734e+04 -1.22279e+05 3.05655e+04 -9.17138e+04 Temperature Pressure (bar) Constr. rmsd 2.99362e+02 -1.31613e+02 1.95531e-04 DD step 232569999 load imb.: force 23.1% Step Time Lambda 232570000 4651400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04784e+03 1.18072e+04 1.37682e+01 4.67680e+01 -8.92389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37464e+04 -1.50160e+04 -1.23086e+05 3.07922e+04 -9.22935e+04 Temperature Pressure (bar) Constr. rmsd 3.01583e+02 -9.69388e+01 1.99953e-04 DD step 232574999 load imb.: force 20.9% Step Time Lambda 232575000 4651500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05905e+03 1.16182e+04 1.66815e+01 8.30739e+01 -8.91696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36832e+04 -1.49653e+04 -1.23041e+05 3.00872e+04 -9.29539e+04 Temperature Pressure (bar) Constr. rmsd 2.94677e+02 2.37980e+01 1.84348e-04 DD step 232579999 load imb.: force 20.2% Step Time Lambda 232580000 4651600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24724e+03 1.18316e+04 9.52898e+00 8.90039e+01 -8.96274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30431e+04 -1.48724e+04 -1.22366e+05 3.07190e+04 -9.16466e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 -4.86152e+01 1.88485e-04 DD step 232584999 load imb.: force 22.0% Step Time Lambda 232585000 4651700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10032e+03 1.18000e+04 1.88774e+01 5.41351e+01 -8.94008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39351e+04 -1.50454e+04 -1.23408e+05 3.07803e+04 -9.26277e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 6.27951e+01 2.09165e-04 DD step 232589999 load imb.: force 21.6% Step Time Lambda 232590000 4651800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92132e+03 1.17276e+04 2.60361e+01 9.04245e+01 -8.92282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39752e+04 -1.49032e+04 -1.23341e+05 3.08722e+04 -9.24691e+04 Temperature Pressure (bar) Constr. rmsd 3.02366e+02 4.97900e+01 1.90878e-04 DD step 232594999 load imb.: force 24.5% Step Time Lambda 232595000 4651900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13374e+03 1.19658e+04 1.51853e+01 7.17157e+01 -8.95934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38846e+04 -1.51107e+04 -1.23402e+05 3.05731e+04 -9.28293e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 5.64619e+01 2.04005e-04 DD step 232599999 load imb.: force 23.0% Step Time Lambda 232600000 4652000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05631e+03 1.19689e+04 1.38322e+01 7.99615e+01 -8.97289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34274e+04 -1.49069e+04 -1.22944e+05 3.14222e+04 -9.15220e+04 Temperature Pressure (bar) Constr. rmsd 3.07752e+02 3.71675e+01 2.01562e-04 DD step 232604999 load imb.: force 21.8% Step Time Lambda 232605000 4652100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09963e+03 1.18366e+04 2.57027e+01 5.05571e+01 -8.98359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33312e+04 -1.49751e+04 -1.23130e+05 3.05202e+04 -9.26095e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -6.65985e+01 1.87925e-04 DD step 232609999 load imb.: force 23.0% Step Time Lambda 232610000 4652200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11230e+03 1.19657e+04 1.49944e+01 6.31554e+01 -8.95027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39625e+04 -1.51236e+04 -1.23433e+05 3.07356e+04 -9.26970e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 5.81269e+01 1.91538e-04 DD step 232614999 load imb.: force 22.3% Step Time Lambda 232615000 4652300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93524e+03 1.17658e+04 6.33736e+00 5.97393e+01 -8.95043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34433e+04 -1.49777e+04 -1.23158e+05 3.08919e+04 -9.22663e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 -2.14559e+00 1.97546e-04 DD step 232619999 load imb.: force 22.2% Step Time Lambda 232620000 4652400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85472e+03 1.18303e+04 1.86128e+01 5.91397e+01 -8.95836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33873e+04 -1.48837e+04 -1.23092e+05 3.04317e+04 -9.26602e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -6.55139e+01 1.86799e-04 DD step 232624999 load imb.: force 22.2% Step Time Lambda 232625000 4652500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08025e+03 1.18528e+04 1.69946e+01 5.85271e+01 -9.00098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37601e+04 -1.50279e+04 -1.23789e+05 3.09280e+04 -9.28612e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 -6.76199e+01 2.07045e-04 DD step 232629999 load imb.: force 23.8% Step Time Lambda 232630000 4652600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14439e+03 1.17865e+04 2.09807e+01 4.93812e+01 -8.96965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34235e+04 -1.49508e+04 -1.23069e+05 3.04402e+04 -9.26292e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 1.05348e+02 2.00704e-04 DD step 232634999 load imb.: force 23.7% Step Time Lambda 232635000 4652700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03994e+03 1.18731e+04 1.54388e+01 6.95533e+01 -8.93836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37952e+04 -1.50291e+04 -1.23210e+05 3.02506e+04 -9.29592e+04 Temperature Pressure (bar) Constr. rmsd 2.96277e+02 1.86322e+01 1.85212e-04 DD step 232639999 load imb.: force 26.9% Step Time Lambda 232640000 4652800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21403e+03 1.18456e+04 2.55024e+01 5.53880e+01 -8.90207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40356e+04 -1.51539e+04 -1.23070e+05 3.01114e+04 -9.29582e+04 Temperature Pressure (bar) Constr. rmsd 2.94915e+02 6.37152e+00 1.98472e-04 DD step 232644999 load imb.: force 24.2% Step Time Lambda 232645000 4652900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97451e+03 1.18450e+04 2.03853e+01 6.44878e+01 -8.94554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40209e+04 -1.49571e+04 -1.23529e+05 3.03595e+04 -9.31696e+04 Temperature Pressure (bar) Constr. rmsd 2.97344e+02 -1.65023e+01 1.89235e-04 DD step 232649999 load imb.: force 22.3% Step Time Lambda 232650000 4653000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21168e+03 1.18731e+04 3.80799e+01 5.47730e+01 -8.94144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39847e+04 -1.49703e+04 -1.23192e+05 3.06356e+04 -9.25562e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 7.08392e+00 2.00760e-04 DD step 232654999 load imb.: force 24.8% Step Time Lambda 232655000 4653100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23871e+03 1.17288e+04 2.64190e+01 4.32775e+01 -8.97475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34852e+04 -1.50696e+04 -1.23265e+05 3.03937e+04 -9.28712e+04 Temperature Pressure (bar) Constr. rmsd 2.97679e+02 -1.07364e+01 2.03781e-04 DD step 232659999 load imb.: force 23.4% Step Time Lambda 232660000 4653200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01378e+03 1.18519e+04 1.45882e+01 4.50061e+01 -8.96608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35078e+04 -1.49347e+04 -1.23178e+05 3.01946e+04 -9.29834e+04 Temperature Pressure (bar) Constr. rmsd 2.95730e+02 -1.32104e+01 2.00497e-04 DD step 232664999 load imb.: force 23.7% Step Time Lambda 232665000 4653300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19077e+03 1.20499e+04 2.91619e+01 6.22588e+01 -8.94397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41931e+04 -1.50157e+04 -1.23316e+05 3.05436e+04 -9.27729e+04 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 5.45051e+01 1.95954e-04 DD step 232669999 load imb.: force 22.0% Step Time Lambda 232670000 4653400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15016e+03 1.18152e+04 2.48414e+01 5.53880e+01 -8.93906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37389e+04 -1.49645e+04 -1.23048e+05 3.06479e+04 -9.24006e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -1.45118e+01 1.95987e-04 DD step 232674999 load imb.: force 23.9% Step Time Lambda 232675000 4653500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19564e+03 1.20210e+04 1.38340e+01 5.43500e+01 -8.99495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40317e+04 -1.51701e+04 -1.23867e+05 3.07712e+04 -9.30953e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 -7.36127e+01 2.01704e-04 DD step 232679999 load imb.: force 23.3% Step Time Lambda 232680000 4653600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10410e+03 1.15634e+04 2.21745e+01 5.87600e+01 -8.91938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33602e+04 -1.49040e+04 -1.22710e+05 3.04661e+04 -9.22435e+04 Temperature Pressure (bar) Constr. rmsd 2.98388e+02 6.36044e+01 1.98474e-04 DD step 232684999 load imb.: force 21.4% Step Time Lambda 232685000 4653700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07452e+03 1.15870e+04 1.26782e+01 4.96528e+01 -8.95287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34286e+04 -1.49298e+04 -1.23163e+05 3.07948e+04 -9.23685e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 -4.49389e+01 2.01831e-04 DD step 232689999 load imb.: force 24.8% Step Time Lambda 232690000 4653800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05409e+03 1.16568e+04 3.04543e+01 6.48093e+01 -8.91046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35503e+04 -1.48396e+04 -1.22688e+05 3.03862e+04 -9.23022e+04 Temperature Pressure (bar) Constr. rmsd 2.97606e+02 -6.36390e+01 1.97375e-04 DD step 232694999 load imb.: force 27.9% Step Time Lambda 232695000 4653900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97127e+03 1.19522e+04 1.96395e+01 7.37492e+01 -8.94186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42039e+04 -1.50956e+04 -1.23701e+05 3.08201e+04 -9.28812e+04 Temperature Pressure (bar) Constr. rmsd 3.01855e+02 -6.78515e+01 1.86178e-04 DD step 232699999 load imb.: force 23.5% Step Time Lambda 232700000 4654000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04015e+03 1.18062e+04 1.54127e+01 3.87504e+01 -8.97325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40125e+04 -1.49839e+04 -1.23828e+05 3.05257e+04 -9.33026e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 -3.75517e+01 1.96079e-04 DD step 232704999 load imb.: force 23.5% Step Time Lambda 232705000 4654100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07969e+03 1.18027e+04 2.07221e+01 9.32628e+01 -8.97577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41667e+04 -1.49977e+04 -1.23926e+05 3.08130e+04 -9.31126e+04 Temperature Pressure (bar) Constr. rmsd 3.01786e+02 2.99662e+01 1.88819e-04 DD step 232709999 load imb.: force 23.7% Step Time Lambda 232710000 4654200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14162e+03 1.16732e+04 2.17487e+01 6.71049e+01 -8.96592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35007e+04 -1.49560e+04 -1.23212e+05 3.09055e+04 -9.23066e+04 Temperature Pressure (bar) Constr. rmsd 3.02692e+02 -1.20724e+02 2.08615e-04 DD step 232714999 load imb.: force 21.6% Step Time Lambda 232715000 4654300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00645e+03 1.22263e+04 1.01201e+01 7.09364e+01 -8.90323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53654e+04 -1.51970e+04 -1.24281e+05 3.07170e+04 -9.35639e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 4.27279e+01 1.88305e-04 DD step 232719999 load imb.: force 22.7% Step Time Lambda 232720000 4654400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93333e+03 1.18631e+04 2.86042e+01 6.32351e+01 -8.99985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37029e+04 -1.50868e+04 -1.23900e+05 3.02298e+04 -9.36702e+04 Temperature Pressure (bar) Constr. rmsd 2.96074e+02 -4.69145e+01 1.94523e-04 DD step 232724999 load imb.: force 25.4% Step Time Lambda 232725000 4654500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23704e+03 1.18018e+04 3.15446e+01 6.56616e+01 -8.92221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42695e+04 -1.50549e+04 -1.23410e+05 3.03475e+04 -9.30629e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 7.51463e+01 1.90593e-04 DD step 232729999 load imb.: force 20.9% Step Time Lambda 232730000 4654600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14499e+03 1.19172e+04 3.56427e+01 5.54307e+01 -8.90303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38834e+04 -1.52835e+04 -1.23044e+05 3.02650e+04 -9.27791e+04 Temperature Pressure (bar) Constr. rmsd 2.96418e+02 -2.13191e+01 1.93432e-04 DD step 232734999 load imb.: force 21.0% Step Time Lambda 232735000 4654700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86206e+03 1.18626e+04 1.68393e+01 7.74206e+01 -8.96387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40184e+04 -1.50201e+04 -1.23858e+05 3.07569e+04 -9.31014e+04 Temperature Pressure (bar) Constr. rmsd 3.01236e+02 1.59681e+01 1.88340e-04 DD step 232739999 load imb.: force 25.4% Step Time Lambda 232740000 4654800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09789e+03 1.20046e+04 2.03493e+01 4.88368e+01 -8.94192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38185e+04 -1.50875e+04 -1.23154e+05 3.06225e+04 -9.25310e+04 Temperature Pressure (bar) Constr. rmsd 2.99920e+02 -6.49861e+01 1.95130e-04 DD step 232744999 load imb.: force 23.4% Step Time Lambda 232745000 4654900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06246e+03 1.20306e+04 1.39475e+01 3.20931e+01 -8.97545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.50825e+04 -1.23974e+05 3.04657e+04 -9.35078e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -4.68856e+00 1.95914e-04 DD step 232749999 load imb.: force 23.4% Step Time Lambda 232750000 4655000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11403e+03 1.20544e+04 1.65508e+01 5.36035e+01 -8.91875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39997e+04 -1.50714e+04 -1.23020e+05 3.09818e+04 -9.20384e+04 Temperature Pressure (bar) Constr. rmsd 3.03439e+02 -4.88753e+01 2.01729e-04 DD step 232754999 load imb.: force 24.4% Step Time Lambda 232755000 4655100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15795e+03 1.19181e+04 1.58698e+01 4.06313e+01 -8.93545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36208e+04 -1.49668e+04 -1.22810e+05 3.10615e+04 -9.17481e+04 Temperature Pressure (bar) Constr. rmsd 3.04219e+02 9.36110e+01 2.03230e-04 DD step 232759999 load imb.: force 21.1% Step Time Lambda 232760000 4655200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17816e+03 1.20181e+04 1.89940e+01 6.12839e+01 -8.94800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39057e+04 -1.52282e+04 -1.23337e+05 3.06000e+04 -9.27374e+04 Temperature Pressure (bar) Constr. rmsd 2.99700e+02 -1.36087e+02 2.03936e-04 DD step 232764999 load imb.: force 21.8% Step Time Lambda 232765000 4655300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07584e+03 1.17543e+04 4.19452e+01 5.46782e+01 -8.95059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41406e+04 -1.49324e+04 -1.23652e+05 3.08423e+04 -9.28099e+04 Temperature Pressure (bar) Constr. rmsd 3.02073e+02 3.10729e+01 1.91567e-04 DD step 232769999 load imb.: force 21.9% Step Time Lambda 232770000 4655400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94381e+03 1.17836e+04 1.71122e+01 7.53537e+01 -8.89335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37506e+04 -1.50355e+04 -1.22900e+05 3.08165e+04 -9.20832e+04 Temperature Pressure (bar) Constr. rmsd 3.01820e+02 -4.86813e+01 1.95348e-04 DD step 232774999 load imb.: force 21.5% Step Time Lambda 232775000 4655500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04373e+03 1.18714e+04 1.66457e+01 6.01427e+01 -8.90464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40589e+04 -1.50616e+04 -1.23175e+05 3.08755e+04 -9.22994e+04 Temperature Pressure (bar) Constr. rmsd 3.02398e+02 -1.14228e+01 1.90987e-04 DD step 232779999 load imb.: force 26.5% Step Time Lambda 232780000 4655600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12294e+03 1.17223e+04 2.43142e+01 5.34096e+01 -8.93000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37313e+04 -1.49444e+04 -1.23053e+05 3.03095e+04 -9.27432e+04 Temperature Pressure (bar) Constr. rmsd 2.96855e+02 -1.60892e+02 2.07177e-04 DD step 232784999 load imb.: force 19.7% Step Time Lambda 232785000 4655700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87813e+03 1.19002e+04 4.54405e+01 5.28529e+01 -8.90364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39277e+04 -1.50274e+04 -1.23115e+05 3.06679e+04 -9.24470e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 2.66857e+01 2.00017e-04 DD step 232789999 load imb.: force 23.9% Step Time Lambda 232790000 4655800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11330e+03 1.18036e+04 1.59707e+01 5.84321e+01 -8.89897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44408e+04 -1.50036e+04 -1.23443e+05 3.03462e+04 -9.30966e+04 Temperature Pressure (bar) Constr. rmsd 2.97214e+02 8.43015e+01 1.86736e-04 DD step 232794999 load imb.: force 21.0% Step Time Lambda 232795000 4655900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98545e+03 1.19677e+04 3.17864e+01 7.14484e+01 -8.92665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38066e+04 -1.50604e+04 -1.23077e+05 3.10266e+04 -9.20505e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 7.65518e+01 2.06967e-04 DD step 232799999 load imb.: force 23.0% Step Time Lambda 232800000 4656000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97462e+03 1.19032e+04 1.93395e+01 8.49316e+01 -8.94826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40009e+04 -1.50581e+04 -1.23559e+05 3.08685e+04 -9.26910e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -4.29294e+01 1.93370e-04 DD step 232804999 load imb.: force 21.9% Step Time Lambda 232805000 4656100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18362e+03 1.19097e+04 1.60240e+01 5.19562e+01 -8.97901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41830e+04 -1.51325e+04 -1.23944e+05 3.04471e+04 -9.34973e+04 Temperature Pressure (bar) Constr. rmsd 2.98202e+02 8.31232e+01 1.96073e-04 DD step 232809999 load imb.: force 26.4% Step Time Lambda 232810000 4656200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08921e+03 1.21437e+04 1.65732e+01 5.38704e+01 -8.90404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39747e+04 -1.51602e+04 -1.22872e+05 3.02426e+04 -9.26294e+04 Temperature Pressure (bar) Constr. rmsd 2.96199e+02 1.73652e+01 1.89582e-04 DD step 232814999 load imb.: force 22.4% Step Time Lambda 232815000 4656300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98122e+03 1.19383e+04 2.88616e+01 6.00105e+01 -8.95481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43005e+04 -1.50268e+04 -1.23867e+05 3.08675e+04 -9.29996e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 7.34394e+01 1.94959e-04 DD step 232819999 load imb.: force 22.4% Step Time Lambda 232820000 4656400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13692e+03 1.18019e+04 1.94997e+01 6.57452e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38827e+04 -1.50217e+04 -1.23199e+05 3.04111e+04 -9.27875e+04 Temperature Pressure (bar) Constr. rmsd 2.97849e+02 2.01442e+01 1.83793e-04 DD step 232824999 load imb.: force 25.5% Step Time Lambda 232825000 4656500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10059e+03 1.18898e+04 1.37381e+01 5.96776e+01 -8.93828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39297e+04 -1.50275e+04 -1.23276e+05 3.09085e+04 -9.23677e+04 Temperature Pressure (bar) Constr. rmsd 3.02721e+02 2.57718e+01 1.93412e-04 DD step 232829999 load imb.: force 22.7% Step Time Lambda 232830000 4656600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16109e+03 1.18851e+04 2.53821e+01 4.73690e+01 -8.91030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34879e+04 -1.49840e+04 -1.22456e+05 3.11331e+04 -9.13229e+04 Temperature Pressure (bar) Constr. rmsd 3.04921e+02 -4.04096e+01 1.94590e-04 DD step 232834999 load imb.: force 22.4% Step Time Lambda 232835000 4656700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11745e+03 1.18968e+04 2.13009e+01 7.95117e+01 -8.92990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41360e+04 -1.50412e+04 -1.23361e+05 3.07100e+04 -9.26512e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 7.00172e+01 1.90522e-04 DD step 232839999 load imb.: force 22.0% Step Time Lambda 232840000 4656800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06153e+03 1.19723e+04 1.58668e+01 9.04743e+01 -8.88939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37561e+04 -1.49493e+04 -1.22459e+05 3.06142e+04 -9.18450e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 4.19486e+01 1.86473e-04 DD step 232844999 load imb.: force 23.0% Step Time Lambda 232845000 4656900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04809e+03 1.17371e+04 3.02478e+01 7.19584e+01 -8.94066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40484e+04 -1.50185e+04 -1.23586e+05 2.98431e+04 -9.37431e+04 Temperature Pressure (bar) Constr. rmsd 2.92286e+02 -4.88906e+01 1.93794e-04 DD step 232849999 load imb.: force 19.7% Step Time Lambda 232850000 4657000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92578e+03 1.19296e+04 2.14427e+01 8.20330e+01 -8.93952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36750e+04 -1.49615e+04 -1.23073e+05 3.02710e+04 -9.28018e+04 Temperature Pressure (bar) Constr. rmsd 2.96477e+02 -6.28043e+01 1.92616e-04 DD step 232854999 load imb.: force 24.4% Step Time Lambda 232855000 4657100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10472e+03 1.18479e+04 2.23567e+01 5.80122e+01 -8.89594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30400e+04 -1.48870e+04 -1.21853e+05 3.09263e+04 -9.09272e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 5.12610e+01 2.01104e-04 Writing checkpoint, step 232856910 at Thu Apr 9 11:09:43 2015 DD step 232859999 load imb.: force 20.9% Step Time Lambda 232860000 4657200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17067e+03 1.18514e+04 9.30385e+00 5.99307e+01 -8.91075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38983e+04 -1.50083e+04 -1.22923e+05 3.09148e+04 -9.20080e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 -3.62107e+01 2.04229e-04 DD step 232864999 load imb.: force 20.5% Step Time Lambda 232865000 4657300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18683e+03 1.19792e+04 1.83754e+01 6.32446e+01 -8.94475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36775e+04 -1.51181e+04 -1.22996e+05 3.01272e+04 -9.28683e+04 Temperature Pressure (bar) Constr. rmsd 2.95069e+02 -6.33104e+01 1.86249e-04 DD step 232869999 load imb.: force 23.0% Step Time Lambda 232870000 4657400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12677e+03 1.19138e+04 1.18830e+01 5.51166e+01 -8.93387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39179e+04 -1.51111e+04 -1.23260e+05 3.08079e+04 -9.24522e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 2.15123e+01 1.97147e-04 DD step 232874999 load imb.: force 22.2% Step Time Lambda 232875000 4657500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97193e+03 1.17905e+04 1.75949e+01 6.15859e+01 -8.93323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40005e+04 -1.50017e+04 -1.23493e+05 3.08713e+04 -9.26216e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 5.39315e+00 2.03040e-04 DD step 232879999 load imb.: force 22.4% Step Time Lambda 232880000 4657600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29927e+03 1.18381e+04 2.28123e+01 5.35518e+01 -8.88485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44248e+04 -1.51702e+04 -1.23230e+05 3.07668e+04 -9.24629e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 3.78484e+00 2.03610e-04 DD step 232884999 load imb.: force 23.0% Step Time Lambda 232885000 4657700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01493e+03 1.19268e+04 2.04328e+01 6.25408e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31301e+04 -1.50674e+04 -1.22458e+05 3.07977e+04 -9.16605e+04 Temperature Pressure (bar) Constr. rmsd 3.01636e+02 -3.52772e+01 1.84823e-04 DD step 232889999 load imb.: force 24.4% Step Time Lambda 232890000 4657800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00224e+03 1.20647e+04 3.15960e+01 8.27845e+01 -8.91928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37894e+04 -1.50193e+04 -1.22820e+05 3.05326e+04 -9.22877e+04 Temperature Pressure (bar) Constr. rmsd 2.99040e+02 -7.48825e-01 2.12377e-04 DD step 232894999 load imb.: force 22.0% Step Time Lambda 232895000 4657900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90607e+03 1.19427e+04 1.93834e+01 4.62266e+01 -8.90555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42391e+04 -1.50699e+04 -1.23450e+05 3.04155e+04 -9.30346e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 4.04349e+01 2.05726e-04 DD step 232899999 load imb.: force 19.8% Step Time Lambda 232900000 4658000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08999e+03 1.19848e+04 2.56532e+01 4.87776e+01 -8.94686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39449e+04 -1.49556e+04 -1.23220e+05 3.10584e+04 -9.21615e+04 Temperature Pressure (bar) Constr. rmsd 3.04189e+02 6.36870e+01 1.99055e-04 DD step 232904999 load imb.: force 20.1% Step Time Lambda 232905000 4658100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83142e+03 1.20410e+04 1.11777e+01 6.66437e+01 -8.91016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36924e+04 -1.50510e+04 -1.22895e+05 3.08246e+04 -9.20702e+04 Temperature Pressure (bar) Constr. rmsd 3.01899e+02 -7.09275e+01 2.01048e-04 DD step 232909999 load imb.: force 24.8% Step Time Lambda 232910000 4658200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90226e+03 1.19155e+04 1.42352e+01 6.83063e+01 -8.92099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36880e+04 -1.49272e+04 -1.22925e+05 3.08783e+04 -9.20464e+04 Temperature Pressure (bar) Constr. rmsd 3.02425e+02 9.59296e+01 1.93749e-04 DD step 232914999 load imb.: force 20.8% Step Time Lambda 232915000 4658300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13190e+03 1.19420e+04 3.23869e+01 7.40187e+01 -8.93949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49016e+04 -1.51341e+04 -1.24250e+05 3.06958e+04 -9.35546e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 3.80001e+01 1.91576e-04 DD step 232919999 load imb.: force 23.0% Step Time Lambda 232920000 4658400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15774e+03 1.17088e+04 1.06973e+01 4.97649e+01 -8.95898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36700e+04 -1.48099e+04 -1.23143e+05 2.99912e+04 -9.31515e+04 Temperature Pressure (bar) Constr. rmsd 2.93737e+02 7.78265e+01 1.88758e-04 DD step 232924999 load imb.: force 24.1% Step Time Lambda 232925000 4658500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09195e+03 1.17622e+04 2.61831e+01 6.44985e+01 -8.95776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37336e+04 -1.49441e+04 -1.23310e+05 3.09017e+04 -9.24088e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 2.49133e+00 1.92616e-04 DD step 232929999 load imb.: force 24.3% Step Time Lambda 232930000 4658600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16649e+03 1.18601e+04 2.02264e+01 5.84251e+01 -8.92522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41977e+04 -1.51706e+04 -1.23515e+05 3.04190e+04 -9.30963e+04 Temperature Pressure (bar) Constr. rmsd 2.97927e+02 5.96941e+01 1.93578e-04 DD step 232934999 load imb.: force 24.4% Step Time Lambda 232935000 4658700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21983e+03 1.18960e+04 1.99459e+01 5.73385e+01 -8.94647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40498e+04 -1.52466e+04 -1.23568e+05 3.09381e+04 -9.26300e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 -7.78991e+01 2.06378e-04 DD step 232939999 load imb.: force 20.6% Step Time Lambda 232940000 4658800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18997e+03 1.17640e+04 3.08936e+01 5.25039e+01 -8.93559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43032e+04 -1.50294e+04 -1.23651e+05 3.01194e+04 -9.35318e+04 Temperature Pressure (bar) Constr. rmsd 2.94993e+02 1.00440e+01 1.91886e-04 DD step 232944999 load imb.: force 23.3% Step Time Lambda 232945000 4658900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03332e+03 1.19617e+04 1.05611e+01 3.88567e+01 -8.89110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41796e+04 -1.50655e+04 -1.23112e+05 3.04883e+04 -9.26233e+04 Temperature Pressure (bar) Constr. rmsd 2.98606e+02 -3.90646e+01 2.03608e-04 DD step 232949999 load imb.: force 24.7% Step Time Lambda 232950000 4659000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98961e+03 1.16872e+04 1.17647e+01 4.52173e+01 -8.94572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37831e+04 -1.49359e+04 -1.23442e+05 3.12128e+04 -9.22296e+04 Temperature Pressure (bar) Constr. rmsd 3.05701e+02 3.73203e+01 1.93187e-04 DD step 232954999 load imb.: force 21.2% Step Time Lambda 232955000 4659100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91883e+03 1.18525e+04 2.48673e+01 6.11341e+01 -8.91619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41834e+04 -1.49850e+04 -1.23473e+05 3.04962e+04 -9.29768e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 1.02651e+02 1.92761e-04 DD step 232959999 load imb.: force 22.3% Step Time Lambda 232960000 4659200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91684e+03 1.18398e+04 1.97883e+01 4.65512e+01 -8.94223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35038e+04 -1.48720e+04 -1.22975e+05 3.07249e+04 -9.22502e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 -4.76946e+01 1.92655e-04 DD step 232964999 load imb.: force 24.2% Step Time Lambda 232965000 4659300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17635e+03 1.19301e+04 1.59293e+01 5.71583e+01 -8.95130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43112e+04 -1.51534e+04 -1.23798e+05 3.03903e+04 -9.34077e+04 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 -1.56386e+01 1.92469e-04 DD step 232969999 load imb.: force 29.0% Step Time Lambda 232970000 4659400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20284e+03 1.17895e+04 1.69420e+01 7.10705e+01 -8.95003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43210e+04 -1.50977e+04 -1.23839e+05 3.10512e+04 -9.27875e+04 Temperature Pressure (bar) Constr. rmsd 3.04119e+02 9.18141e+01 2.21327e-04 DD step 232974999 load imb.: force 20.7% Step Time Lambda 232975000 4659500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34270e+03 1.17857e+04 1.76156e+01 4.25987e+01 -8.99194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39750e+04 -1.50223e+04 -1.23728e+05 3.06653e+04 -9.30627e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -2.59560e+01 1.89835e-04 DD step 232979999 load imb.: force 23.5% Step Time Lambda 232980000 4659600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06712e+03 1.19367e+04 1.88291e+01 8.80620e+01 -8.91362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44777e+04 -1.51458e+04 -1.23649e+05 3.08304e+04 -9.28186e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 1.31352e+02 1.94857e-04 DD step 232984999 load imb.: force 21.0% Step Time Lambda 232985000 4659700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88121e+03 1.19360e+04 1.21645e+01 5.91354e+01 -8.89637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41178e+04 -1.50243e+04 -1.23217e+05 3.10002e+04 -9.22171e+04 Temperature Pressure (bar) Constr. rmsd 3.03619e+02 6.31746e+01 1.91400e-04 DD step 232989999 load imb.: force 26.6% Step Time Lambda 232990000 4659800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14252e+03 1.16760e+04 1.89174e+01 6.78799e+01 -8.92272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34145e+04 -1.50031e+04 -1.22739e+05 3.09642e+04 -9.17752e+04 Temperature Pressure (bar) Constr. rmsd 3.03267e+02 3.88546e+01 1.87307e-04 DD step 232994999 load imb.: force 22.7% Step Time Lambda 232995000 4659900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05944e+03 1.19799e+04 2.05298e+01 5.09855e+01 -8.95594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44553e+04 -1.51580e+04 -1.24062e+05 3.07715e+04 -9.32903e+04 Temperature Pressure (bar) Constr. rmsd 3.01380e+02 -6.31391e+01 1.90905e-04 DD step 232999999 load imb.: force 22.8% Step Time Lambda 233000000 4660000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17494e+03 1.20737e+04 2.49994e+01 5.76433e+01 -8.92562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43179e+04 -1.51488e+04 -1.23392e+05 3.08276e+04 -9.25641e+04 Temperature Pressure (bar) Constr. rmsd 3.01929e+02 1.04993e+00 2.01617e-04 DD step 233004999 load imb.: force 19.7% Step Time Lambda 233005000 4660100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09370e+03 1.20985e+04 2.30925e+01 5.24898e+01 -8.93826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41733e+04 -1.51275e+04 -1.23416e+05 3.08667e+04 -9.25490e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 -4.80302e+01 1.95937e-04 DD step 233009999 load imb.: force 23.3% Step Time Lambda 233010000 4660200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02376e+03 1.18833e+04 2.69177e+01 4.63080e+01 -9.01234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42260e+04 -1.49841e+04 -1.24353e+05 3.06369e+04 -9.37162e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 2.36708e+01 1.99120e-04 DD step 233014999 load imb.: force 21.6% Step Time Lambda 233015000 4660300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14516e+03 1.17665e+04 1.60486e+01 5.25203e+01 -8.98881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34061e+04 -1.49666e+04 -1.23281e+05 3.11680e+04 -9.21126e+04 Temperature Pressure (bar) Constr. rmsd 3.05262e+02 7.73579e+01 1.96058e-04 DD step 233019999 load imb.: force 21.4% Step Time Lambda 233020000 4660400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87020e+03 1.21189e+04 2.62273e+01 5.53997e+01 -8.95293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41978e+04 -1.50551e+04 -1.23711e+05 3.07648e+04 -9.29466e+04 Temperature Pressure (bar) Constr. rmsd 3.01314e+02 4.43014e-01 2.01924e-04 DD step 233024999 load imb.: force 20.1% Step Time Lambda 233025000 4660500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13118e+03 1.19557e+04 2.16356e+01 6.96577e+01 -8.96771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39850e+04 -1.50546e+04 -1.23539e+05 3.06175e+04 -9.29211e+04 Temperature Pressure (bar) Constr. rmsd 2.99871e+02 9.90377e+01 1.88321e-04 DD step 233029999 load imb.: force 21.1% Step Time Lambda 233030000 4660600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11948e+03 1.15029e+04 1.87212e+01 7.74666e+01 -8.97255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33807e+04 -1.50005e+04 -1.23388e+05 3.13628e+04 -9.20255e+04 Temperature Pressure (bar) Constr. rmsd 3.07170e+02 7.93696e+00 1.93883e-04 DD step 233034999 load imb.: force 26.7% Step Time Lambda 233035000 4660700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08399e+03 1.19890e+04 2.35305e+01 6.08010e+01 -8.93166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49519e+04 -1.52031e+04 -1.24314e+05 3.05068e+04 -9.38075e+04 Temperature Pressure (bar) Constr. rmsd 2.98787e+02 -7.88899e+01 1.91464e-04 DD step 233039999 load imb.: force 23.2% Step Time Lambda 233040000 4660800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97117e+03 1.17194e+04 2.61677e+01 4.71966e+01 -8.93310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42551e+04 -1.49381e+04 -1.23760e+05 3.09824e+04 -9.27779e+04 Temperature Pressure (bar) Constr. rmsd 3.03445e+02 3.05216e+01 1.90304e-04 DD step 233044999 load imb.: force 23.9% Step Time Lambda 233045000 4660900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98535e+03 1.16447e+04 1.13983e+01 6.69499e+01 -8.86830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40843e+04 -1.49628e+04 -1.23022e+05 3.06093e+04 -9.24123e+04 Temperature Pressure (bar) Constr. rmsd 2.99791e+02 1.15236e+02 1.94586e-04 DD step 233049999 load imb.: force 22.5% Step Time Lambda 233050000 4661000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01752e+03 1.18613e+04 1.86482e+01 5.26354e+01 -8.99146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42330e+04 -1.49969e+04 -1.24194e+05 3.06253e+04 -9.35690e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 7.87873e+00 1.93668e-04 DD step 233054999 load imb.: force 23.1% Step Time Lambda 233055000 4661100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09271e+03 1.17855e+04 2.09185e+01 4.85209e+01 -8.95145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41404e+04 -1.50178e+04 -1.23725e+05 3.07386e+04 -9.29864e+04 Temperature Pressure (bar) Constr. rmsd 3.01058e+02 -1.88980e+01 1.94186e-04 DD step 233059999 load imb.: force 23.4% Step Time Lambda 233060000 4661200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06753e+03 1.17873e+04 2.44979e+01 5.58307e+01 -8.99011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37911e+04 -1.50373e+04 -1.23794e+05 3.00446e+04 -9.37496e+04 Temperature Pressure (bar) Constr. rmsd 2.94261e+02 -9.89663e+01 1.81562e-04 DD step 233064999 load imb.: force 22.7% Step Time Lambda 233065000 4661300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19582e+03 1.17821e+04 1.99864e+01 5.57074e+01 -8.95426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37978e+04 -1.51159e+04 -1.23403e+05 3.06790e+04 -9.27237e+04 Temperature Pressure (bar) Constr. rmsd 3.00474e+02 2.82954e+01 1.94993e-04 DD step 233069999 load imb.: force 24.6% Step Time Lambda 233070000 4661400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04972e+03 1.17729e+04 2.79395e+01 7.33189e+01 -8.96018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38392e+04 -1.48856e+04 -1.23403e+05 3.09522e+04 -9.24505e+04 Temperature Pressure (bar) Constr. rmsd 3.03150e+02 3.06036e+01 2.04818e-04 DD step 233074999 load imb.: force 24.9% Step Time Lambda 233075000 4661500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97194e+03 1.18871e+04 2.89666e+01 5.87396e+01 -8.96961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43714e+04 -1.50977e+04 -1.24219e+05 3.02942e+04 -9.39243e+04 Temperature Pressure (bar) Constr. rmsd 2.96705e+02 5.99127e+00 1.91522e-04 DD step 233079999 load imb.: force 21.4% Step Time Lambda 233080000 4661600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97916e+03 1.17576e+04 1.46743e+01 7.00528e+01 -8.94336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38228e+04 -1.50008e+04 -1.23436e+05 3.07415e+04 -9.26943e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 4.98002e+01 2.05816e-04 DD step 233084999 load imb.: force 27.0% Step Time Lambda 233085000 4661700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99251e+03 1.18194e+04 1.74050e+01 5.42897e+01 -8.88854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32556e+04 -1.49957e+04 -1.22253e+05 3.07107e+04 -9.15425e+04 Temperature Pressure (bar) Constr. rmsd 3.00784e+02 -3.17523e+01 2.07041e-04 DD step 233089999 load imb.: force 20.9% Step Time Lambda 233090000 4661800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01570e+03 1.19283e+04 7.34403e+00 5.61206e+01 -8.96166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36650e+04 -1.51483e+04 -1.23422e+05 3.02213e+04 -9.32010e+04 Temperature Pressure (bar) Constr. rmsd 2.95991e+02 -2.52605e+01 1.87022e-04 DD step 233094999 load imb.: force 25.9% Step Time Lambda 233095000 4661900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97502e+03 1.20096e+04 1.39148e+01 7.18344e+01 -8.89581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41903e+04 -1.51384e+04 -1.23216e+05 3.09521e+04 -9.22643e+04 Temperature Pressure (bar) Constr. rmsd 3.03149e+02 7.01689e+01 1.99170e-04 DD step 233099999 load imb.: force 22.3% Step Time Lambda 233100000 4662000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06827e+03 1.18789e+04 2.99554e+01 4.82356e+01 -8.91917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.50588e+04 -1.24080e+05 3.03980e+04 -9.36817e+04 Temperature Pressure (bar) Constr. rmsd 2.97721e+02 3.82053e+01 2.05844e-04 DD step 233104999 load imb.: force 21.1% Step Time Lambda 233105000 4662100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85080e+03 1.18698e+04 1.41196e+01 5.22147e+01 -8.99217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40896e+04 -1.49677e+04 -1.24192e+05 3.02868e+04 -9.39053e+04 Temperature Pressure (bar) Constr. rmsd 2.96632e+02 5.84883e+01 2.01182e-04 DD step 233109999 load imb.: force 23.2% Step Time Lambda 233110000 4662200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07648e+03 1.19737e+04 4.50307e+01 5.80511e+01 -8.95473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41995e+04 -1.50477e+04 -1.23641e+05 3.10387e+04 -9.26026e+04 Temperature Pressure (bar) Constr. rmsd 3.03996e+02 8.03570e+01 2.02217e-04 DD step 233114999 load imb.: force 21.7% Step Time Lambda 233115000 4662300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07737e+03 1.21531e+04 1.48054e+01 3.42274e+01 -8.92847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41922e+04 -1.51107e+04 -1.23308e+05 3.05842e+04 -9.27240e+04 Temperature Pressure (bar) Constr. rmsd 2.99545e+02 -3.93035e+01 1.92588e-04 DD step 233119999 load imb.: force 22.1% Step Time Lambda 233120000 4662400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81447e+03 1.18756e+04 1.79389e+01 5.79516e+01 -8.96677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36693e+04 -1.49540e+04 -1.23525e+05 3.08005e+04 -9.27245e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 -4.63324e+01 1.94238e-04 DD step 233124999 load imb.: force 24.6% Step Time Lambda 233125000 4662500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98129e+03 1.18062e+04 7.19684e+00 6.00703e+01 -8.89686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41026e+04 -1.49918e+04 -1.23208e+05 3.10068e+04 -9.22014e+04 Temperature Pressure (bar) Constr. rmsd 3.03684e+02 5.76729e+00 2.03424e-04 DD step 233129999 load imb.: force 22.0% Step Time Lambda 233130000 4662600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23564e+03 1.15948e+04 2.87047e+01 6.68941e+01 -8.94368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37569e+04 -1.48580e+04 -1.23126e+05 3.00593e+04 -9.30663e+04 Temperature Pressure (bar) Constr. rmsd 2.94404e+02 -3.15112e+01 1.83649e-04 DD step 233134999 load imb.: force 23.7% Step Time Lambda 233135000 4662700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03318e+03 1.17820e+04 1.69053e+01 3.32636e+01 -8.93810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45057e+04 -1.49555e+04 -1.23977e+05 3.07405e+04 -9.32364e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 -7.17774e+00 1.99735e-04 DD step 233139999 load imb.: force 23.9% Step Time Lambda 233140000 4662800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20963e+03 1.19449e+04 1.23955e+01 5.03179e+01 -8.95005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41621e+04 -1.50044e+04 -1.23450e+05 3.05856e+04 -9.28641e+04 Temperature Pressure (bar) Constr. rmsd 2.99559e+02 1.85763e+01 1.93515e-04 DD step 233144999 load imb.: force 22.9% Step Time Lambda 233145000 4662900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36876e+03 1.18696e+04 8.17307e+00 7.04282e+01 -8.92677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37048e+04 -1.51716e+04 -1.22827e+05 3.03939e+04 -9.24333e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 2.58774e+01 2.04383e-04 DD step 233149999 load imb.: force 22.8% Step Time Lambda 233150000 4663000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97356e+03 1.16680e+04 1.32328e+01 6.23991e+01 -8.94734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38246e+04 -1.47907e+04 -1.23372e+05 3.05690e+04 -9.28025e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 4.89672e+00 1.94264e-04 DD step 233154999 load imb.: force 22.9% Step Time Lambda 233155000 4663100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12453e+03 1.19534e+04 3.73778e+01 6.18414e+01 -8.98677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39918e+04 -1.50256e+04 -1.23708e+05 3.04288e+04 -9.32792e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 -3.47598e+01 1.85876e-04 DD step 233159999 load imb.: force 21.3% Step Time Lambda 233160000 4663200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11405e+03 1.18541e+04 1.27433e+01 7.03645e+01 -9.01009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37348e+04 -1.50696e+04 -1.23854e+05 3.03878e+04 -9.34661e+04 Temperature Pressure (bar) Constr. rmsd 2.97621e+02 -1.28201e-01 1.96217e-04 DD step 233164999 load imb.: force 22.5% Step Time Lambda 233165000 4663300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17374e+03 1.18757e+04 2.81265e+01 6.13197e+01 -8.89323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44474e+04 -1.51492e+04 -1.23390e+05 3.08914e+04 -9.24985e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 -4.89359e+01 2.03102e-04 DD step 233169999 load imb.: force 23.6% Step Time Lambda 233170000 4663400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00227e+03 1.20222e+04 2.21808e+01 5.62114e+01 -8.95728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48744e+04 -1.51192e+04 -1.24464e+05 3.10596e+04 -9.34039e+04 Temperature Pressure (bar) Constr. rmsd 3.04201e+02 1.05621e+01 2.00775e-04 DD step 233174999 load imb.: force 22.1% Step Time Lambda 233175000 4663500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97762e+03 1.17292e+04 1.89012e+01 5.66200e+01 -8.93210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39166e+04 -1.49600e+04 -1.23415e+05 3.08351e+04 -9.25801e+04 Temperature Pressure (bar) Constr. rmsd 3.02002e+02 8.02542e+01 1.98465e-04 DD step 233179999 load imb.: force 24.4% Step Time Lambda 233180000 4663600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95572e+03 1.18207e+04 4.58762e+01 6.54114e+01 -8.94258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40420e+04 -1.50368e+04 -1.23617e+05 3.09542e+04 -9.26628e+04 Temperature Pressure (bar) Constr. rmsd 3.03169e+02 -6.95189e+01 1.95032e-04 DD step 233184999 load imb.: force 21.9% Step Time Lambda 233185000 4663700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22138e+03 1.21283e+04 2.14299e+01 5.32165e+01 -8.92754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47108e+04 -1.51338e+04 -1.23696e+05 3.05185e+04 -9.31772e+04 Temperature Pressure (bar) Constr. rmsd 2.98901e+02 4.33330e+01 1.93753e-04 DD step 233189999 load imb.: force 26.4% Step Time Lambda 233190000 4663800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06119e+03 1.19627e+04 1.58485e+01 5.49838e+01 -8.94690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37420e+04 -1.50246e+04 -1.23141e+05 3.11818e+04 -9.19591e+04 Temperature Pressure (bar) Constr. rmsd 3.05398e+02 -7.51602e+00 1.94330e-04 DD step 233194999 load imb.: force 25.1% Step Time Lambda 233195000 4663900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00507e+03 1.17868e+04 2.58173e+01 9.27599e+01 -8.93621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35142e+04 -1.48675e+04 -1.22833e+05 3.00552e+04 -9.27781e+04 Temperature Pressure (bar) Constr. rmsd 2.94364e+02 5.25959e+01 1.93512e-04 DD step 233199999 load imb.: force 23.1% Step Time Lambda 233200000 4664000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10672e+03 1.17396e+04 3.05967e+01 5.67245e+01 -8.93594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41098e+04 -1.49075e+04 -1.23443e+05 3.09033e+04 -9.25398e+04 Temperature Pressure (bar) Constr. rmsd 3.02670e+02 6.22425e+01 2.10042e-04 DD step 233204999 load imb.: force 21.6% Step Time Lambda 233205000 4664100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16695e+03 1.16830e+04 1.38229e+01 5.96320e+01 -8.94730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36082e+04 -1.49343e+04 -1.23092e+05 3.06672e+04 -9.24249e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 -2.00966e+01 1.93998e-04 DD step 233209999 load imb.: force 24.9% Step Time Lambda 233210000 4664200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86266e+03 1.18733e+04 2.73456e+01 5.57613e+01 -8.94341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36848e+04 -1.48636e+04 -1.23163e+05 3.09974e+04 -9.21660e+04 Temperature Pressure (bar) Constr. rmsd 3.03592e+02 -3.06220e+01 2.02663e-04 DD step 233214999 load imb.: force 23.8% Step Time Lambda 233215000 4664300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01340e+03 1.17919e+04 1.50615e+01 6.97418e+01 -8.89800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42067e+04 -1.49364e+04 -1.23233e+05 3.05592e+04 -9.26737e+04 Temperature Pressure (bar) Constr. rmsd 2.99300e+02 -1.35305e+01 1.96698e-04 DD step 233219999 load imb.: force 24.7% Step Time Lambda 233220000 4664400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87723e+03 1.17841e+04 1.09956e+01 4.96787e+01 -8.92356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39420e+04 -1.49490e+04 -1.23405e+05 3.04024e+04 -9.30023e+04 Temperature Pressure (bar) Constr. rmsd 2.97764e+02 -4.02093e+01 1.90594e-04 DD step 233224999 load imb.: force 20.9% Step Time Lambda 233225000 4664500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09880e+03 1.18888e+04 1.81923e+01 6.62074e+01 -8.93552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42860e+04 -1.51152e+04 -1.23684e+05 3.09193e+04 -9.27651e+04 Temperature Pressure (bar) Constr. rmsd 3.02827e+02 1.13477e+02 2.01066e-04 DD step 233229999 load imb.: force 23.1% Step Time Lambda 233230000 4664600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05374e+03 1.17041e+04 2.27917e+01 7.80203e+01 -8.92563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33331e+04 -1.50346e+04 -1.22765e+05 3.08086e+04 -9.19567e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 -1.15600e+01 2.05687e-04 DD step 233234999 load imb.: force 22.7% Step Time Lambda 233235000 4664700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01383e+03 1.19874e+04 1.17373e+01 6.29906e+01 -8.86009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42168e+04 -1.50776e+04 -1.22819e+05 3.07068e+04 -9.21125e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -4.47221e+01 2.00055e-04 DD step 233239999 load imb.: force 21.1% Step Time Lambda 233240000 4664800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03180e+03 1.19293e+04 7.42427e+00 6.82213e+01 -8.96985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32666e+04 -1.48916e+04 -1.22820e+05 3.07835e+04 -9.20364e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 4.94018e+01 1.99104e-04 DD step 233244999 load imb.: force 21.6% Step Time Lambda 233245000 4664900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06951e+03 1.18053e+04 4.20044e+01 8.89119e+01 -8.96395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32984e+04 -1.49988e+04 -1.22931e+05 3.03775e+04 -9.25536e+04 Temperature Pressure (bar) Constr. rmsd 2.97520e+02 -5.95581e+01 1.97168e-04 DD step 233249999 load imb.: force 22.9% Step Time Lambda 233250000 4665000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03007e+03 1.20962e+04 1.63942e+01 4.93215e+01 -8.97026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41365e+04 -1.51175e+04 -1.23765e+05 3.06254e+04 -9.31393e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 -1.46910e+01 1.96680e-04 DD step 233254999 load imb.: force 19.7% Step Time Lambda 233255000 4665100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04760e+03 1.17866e+04 1.39761e+01 5.26797e+01 -8.93097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32022e+04 -1.50679e+04 -1.22679e+05 3.08638e+04 -9.18151e+04 Temperature Pressure (bar) Constr. rmsd 3.02283e+02 3.07815e+01 2.13645e-04 DD step 233259999 load imb.: force 23.7% Step Time Lambda 233260000 4665200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81558e+03 1.18838e+04 2.61210e+01 6.74633e+01 -8.94617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36712e+04 -1.49211e+04 -1.23261e+05 3.04762e+04 -9.27849e+04 Temperature Pressure (bar) Constr. rmsd 2.98488e+02 -6.17498e+01 1.91774e-04 DD step 233264999 load imb.: force 19.9% Step Time Lambda 233265000 4665300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92044e+03 1.18430e+04 1.87436e+01 7.31351e+01 -8.86902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35188e+04 -1.49014e+04 -1.22255e+05 3.05411e+04 -9.17141e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 -1.59720e+01 2.10001e-04 DD step 233269999 load imb.: force 22.0% Step Time Lambda 233270000 4665400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13215e+03 1.20001e+04 8.58919e+00 6.98883e+01 -8.91432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42282e+04 -1.50571e+04 -1.23218e+05 3.03970e+04 -9.28208e+04 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 -2.25458e+01 1.95721e-04 DD step 233274999 load imb.: force 23.4% Step Time Lambda 233275000 4665500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92012e+03 1.19735e+04 1.32456e+01 5.74129e+01 -8.97335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38539e+04 -1.49420e+04 -1.23565e+05 3.09208e+04 -9.26443e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 -5.74525e+00 2.03651e-04 DD step 233279999 load imb.: force 24.3% Step Time Lambda 233280000 4665600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00418e+03 1.15976e+04 1.49103e+01 5.79675e+01 -8.90990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31440e+04 -1.48338e+04 -1.22402e+05 3.06738e+04 -9.17283e+04 Temperature Pressure (bar) Constr. rmsd 3.00423e+02 -3.65635e+01 1.93021e-04 DD step 233284999 load imb.: force 21.4% Step Time Lambda 233285000 4665700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01303e+03 1.18438e+04 2.08202e+01 4.44408e+01 -8.96956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34528e+04 -1.48845e+04 -1.23111e+05 3.05927e+04 -9.25180e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 -6.52662e+01 2.05073e-04 DD step 233289999 load imb.: force 20.3% Step Time Lambda 233290000 4665800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96879e+03 1.17687e+04 1.83683e+01 6.81120e+01 -8.91757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38986e+04 -1.50032e+04 -1.23253e+05 3.07641e+04 -9.24893e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -7.77936e+00 2.16007e-04 DD step 233294999 load imb.: force 26.0% Step Time Lambda 233295000 4665900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14652e+03 1.18352e+04 2.11011e+01 6.43235e+01 -8.94967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35187e+04 -1.50971e+04 -1.23045e+05 3.05964e+04 -9.24490e+04 Temperature Pressure (bar) Constr. rmsd 2.99664e+02 -3.64814e+01 1.90627e-04 DD step 233299999 load imb.: force 24.7% Step Time Lambda 233300000 4666000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95676e+03 1.19106e+04 2.42249e+01 4.51375e+01 -8.93115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46055e+04 -1.49577e+04 -1.23938e+05 3.05053e+04 -9.34327e+04 Temperature Pressure (bar) Constr. rmsd 2.98772e+02 1.19044e+02 1.93953e-04 DD step 233304999 load imb.: force 21.1% Step Time Lambda 233305000 4666100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84441e+03 1.20949e+04 1.87066e+01 6.23272e+01 -8.87447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41818e+04 -1.51401e+04 -1.23046e+05 3.05025e+04 -9.25438e+04 Temperature Pressure (bar) Constr. rmsd 2.98745e+02 2.25816e+01 1.99721e-04 DD step 233309999 load imb.: force 21.6% Step Time Lambda 233310000 4666200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03909e+03 1.17594e+04 1.09057e+01 5.15382e+01 -8.93297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35570e+04 -1.49139e+04 -1.22940e+05 3.06243e+04 -9.23153e+04 Temperature Pressure (bar) Constr. rmsd 2.99938e+02 7.59513e+01 1.97650e-04 DD step 233314999 load imb.: force 24.3% Step Time Lambda 233315000 4666300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08022e+03 1.18691e+04 9.72311e+00 5.16645e+01 -8.93587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40244e+04 -1.50461e+04 -1.23419e+05 3.04315e+04 -9.29870e+04 Temperature Pressure (bar) Constr. rmsd 2.98049e+02 -1.16158e+02 1.86355e-04 DD step 233319999 load imb.: force 23.6% Step Time Lambda 233320000 4666400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14836e+03 1.18388e+04 1.90361e+01 6.41389e+01 -8.97291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40817e+04 -1.50463e+04 -1.23787e+05 3.06156e+04 -9.31711e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 -6.59267e+00 1.93491e-04 Writing checkpoint, step 233322275 at Thu Apr 9 11:24:43 2015 DD step 233324999 load imb.: force 21.7% Step Time Lambda 233325000 4666500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07812e+03 1.18754e+04 8.58182e+00 6.53697e+01 -8.93720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38026e+04 -1.50422e+04 -1.23189e+05 3.03314e+04 -9.28580e+04 Temperature Pressure (bar) Constr. rmsd 2.97069e+02 2.02732e+01 1.85750e-04 DD step 233329999 load imb.: force 18.3% Step Time Lambda 233330000 4666600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18907e+03 1.17087e+04 1.21184e+01 5.35994e+01 -8.97296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37126e+04 -1.49441e+04 -1.23423e+05 3.02883e+04 -9.31345e+04 Temperature Pressure (bar) Constr. rmsd 2.96647e+02 6.74573e+01 2.07991e-04 DD step 233334999 load imb.: force 20.7% Step Time Lambda 233335000 4666700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96061e+03 1.19502e+04 2.10088e+01 5.98841e+01 -8.94181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40494e+04 -1.50428e+04 -1.23519e+05 3.04003e+04 -9.31184e+04 Temperature Pressure (bar) Constr. rmsd 2.97744e+02 6.31965e+00 1.86860e-04 DD step 233339999 load imb.: force 27.8% Step Time Lambda 233340000 4666800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07415e+03 1.17860e+04 1.69839e+01 6.27443e+01 -8.99808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38839e+04 -1.50178e+04 -1.23943e+05 3.06777e+04 -9.32649e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 7.57871e+01 2.08227e-04 DD step 233344999 load imb.: force 22.7% Step Time Lambda 233345000 4666900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18404e+03 1.18538e+04 8.66118e+00 6.63067e+01 -8.91926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41454e+04 -1.51749e+04 -1.23400e+05 3.06348e+04 -9.27653e+04 Temperature Pressure (bar) Constr. rmsd 3.00041e+02 -1.69477e+01 1.94302e-04 DD step 233349999 load imb.: force 26.5% Step Time Lambda 233350000 4667000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89841e+03 1.17648e+04 9.25339e+00 4.49642e+01 -8.92481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35794e+04 -1.49718e+04 -1.23082e+05 3.03940e+04 -9.26878e+04 Temperature Pressure (bar) Constr. rmsd 2.97682e+02 -1.14795e+02 1.86678e-04 DD step 233354999 load imb.: force 21.8% Step Time Lambda 233355000 4667100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04257e+03 1.19523e+04 1.09703e+01 6.67428e+01 -8.93900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42458e+04 -1.51224e+04 -1.23686e+05 3.03501e+04 -9.33355e+04 Temperature Pressure (bar) Constr. rmsd 2.97252e+02 1.72744e+01 2.01975e-04 DD step 233359999 load imb.: force 20.9% Step Time Lambda 233360000 4667200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96596e+03 1.18459e+04 1.38087e+01 6.17603e+01 -8.95659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35965e+04 -1.50164e+04 -1.23291e+05 3.06543e+04 -9.26370e+04 Temperature Pressure (bar) Constr. rmsd 3.00232e+02 -3.23367e+01 2.05800e-04 DD step 233364999 load imb.: force 19.9% Step Time Lambda 233365000 4667300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99840e+03 1.16840e+04 9.76998e+00 5.83459e+01 -8.93992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33010e+04 -1.48658e+04 -1.22816e+05 3.07963e+04 -9.20193e+04 Temperature Pressure (bar) Constr. rmsd 3.01622e+02 3.69274e+01 1.98755e-04 DD step 233369999 load imb.: force 22.2% Step Time Lambda 233370000 4667400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22239e+03 1.21181e+04 2.13237e+01 5.41298e+01 -8.96865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43831e+04 -1.50075e+04 -1.23661e+05 3.06407e+04 -9.30205e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 7.93028e+01 1.89471e-04 DD step 233374999 load imb.: force 23.3% Step Time Lambda 233375000 4667500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95058e+03 1.17375e+04 2.15547e+01 8.14810e+01 -8.94232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39215e+04 -1.49071e+04 -1.23461e+05 3.00176e+04 -9.34431e+04 Temperature Pressure (bar) Constr. rmsd 2.93995e+02 -3.64586e+01 1.90479e-04 DD step 233379999 load imb.: force 20.0% Step Time Lambda 233380000 4667600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18733e+03 1.17641e+04 4.43779e+01 3.83952e+01 -8.93639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37729e+04 -1.50361e+04 -1.23139e+05 3.05463e+04 -9.25925e+04 Temperature Pressure (bar) Constr. rmsd 2.99173e+02 5.30954e+00 1.89232e-04 DD step 233384999 load imb.: force 20.5% Step Time Lambda 233385000 4667700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22873e+03 1.20089e+04 1.22529e+01 5.48137e+01 -8.97601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42347e+04 -1.51231e+04 -1.23813e+05 3.04659e+04 -9.33473e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 -4.07917e+01 1.89223e-04 DD step 233389999 load imb.: force 22.0% Step Time Lambda 233390000 4667800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90427e+03 1.19381e+04 1.85651e+01 6.89939e+01 -8.92946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37530e+04 -1.50891e+04 -1.23207e+05 3.09206e+04 -9.22861e+04 Temperature Pressure (bar) Constr. rmsd 3.02840e+02 -7.15599e+01 1.95021e-04 DD step 233394999 load imb.: force 21.5% Step Time Lambda 233395000 4667900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10696e+03 1.21036e+04 2.30883e+01 6.45591e+01 -8.93820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.51890e+04 -1.23628e+05 3.02624e+04 -9.33660e+04 Temperature Pressure (bar) Constr. rmsd 2.96394e+02 -6.10903e+01 1.91119e-04 DD step 233399999 load imb.: force 21.4% Step Time Lambda 233400000 4668000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87969e+03 1.20599e+04 2.57311e+01 5.30485e+01 -8.91210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42532e+04 -1.50165e+04 -1.23372e+05 3.04072e+04 -9.29651e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 -6.95530e+01 1.95653e-04 DD step 233404999 load imb.: force 23.5% Step Time Lambda 233405000 4668100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04986e+03 1.20531e+04 1.61936e+01 6.81946e+01 -8.91531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46438e+04 -1.52785e+04 -1.23888e+05 3.09474e+04 -9.29408e+04 Temperature Pressure (bar) Constr. rmsd 3.03102e+02 -1.61422e+00 1.99611e-04 DD step 233409999 load imb.: force 21.3% Step Time Lambda 233410000 4668200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16371e+03 1.18024e+04 9.81596e+00 4.00807e+01 -8.96298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38981e+04 -1.50739e+04 -1.23586e+05 3.05739e+04 -9.30120e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 2.17611e+01 1.93599e-04 DD step 233414999 load imb.: force 24.0% Step Time Lambda 233415000 4668300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05210e+03 1.20775e+04 1.33797e+01 4.83554e+01 -8.96679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43931e+04 -1.51241e+04 -1.23994e+05 3.04154e+04 -9.35783e+04 Temperature Pressure (bar) Constr. rmsd 2.97892e+02 -2.01731e+01 1.93354e-04 DD step 233419999 load imb.: force 23.3% Step Time Lambda 233420000 4668400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99372e+03 1.17566e+04 1.60659e+01 5.41935e+01 -8.93704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31706e+04 -1.49616e+04 -1.22682e+05 3.05437e+04 -9.21383e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 -2.15394e+01 1.89238e-04 DD step 233424999 load imb.: force 25.2% Step Time Lambda 233425000 4668500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08163e+03 1.17517e+04 1.23877e+01 4.70275e+01 -8.96100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39201e+04 -1.49312e+04 -1.23569e+05 3.10374e+04 -9.25312e+04 Temperature Pressure (bar) Constr. rmsd 3.03983e+02 -8.83927e+01 2.16132e-04 DD step 233429999 load imb.: force 24.5% Step Time Lambda 233430000 4668600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07966e+03 1.17376e+04 1.35496e+01 6.43090e+01 -8.92326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37986e+04 -1.50238e+04 -1.23160e+05 3.06002e+04 -9.25596e+04 Temperature Pressure (bar) Constr. rmsd 2.99702e+02 5.14501e+01 1.95482e-04 DD step 233434999 load imb.: force 23.5% Step Time Lambda 233435000 4668700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21613e+03 1.18137e+04 1.54721e+01 7.19037e+01 -8.93952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41345e+04 -1.49557e+04 -1.23368e+05 3.02329e+04 -9.31354e+04 Temperature Pressure (bar) Constr. rmsd 2.96104e+02 5.47537e+00 1.92661e-04 DD step 233439999 load imb.: force 25.3% Step Time Lambda 233440000 4668800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01588e+03 1.17704e+04 1.30281e+01 7.74926e+01 -8.95038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40565e+04 -1.50136e+04 -1.23697e+05 3.05222e+04 -9.31749e+04 Temperature Pressure (bar) Constr. rmsd 2.98938e+02 -6.77926e+01 1.95276e-04 DD step 233444999 load imb.: force 24.1% Step Time Lambda 233445000 4668900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17255e+03 1.19029e+04 2.46212e+01 5.67003e+01 -8.96067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42197e+04 -1.50616e+04 -1.23731e+05 3.09762e+04 -9.27551e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 -4.15685e+01 1.93249e-04 DD step 233449999 load imb.: force 20.7% Step Time Lambda 233450000 4669000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09176e+03 1.16987e+04 1.05456e+01 7.89562e+01 -8.94977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32542e+04 -1.48862e+04 -1.22758e+05 3.08563e+04 -9.19018e+04 Temperature Pressure (bar) Constr. rmsd 3.02210e+02 -7.35859e+01 1.95759e-04 DD step 233454999 load imb.: force 21.9% Step Time Lambda 233455000 4669100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92463e+03 1.18580e+04 2.52498e+01 7.70436e+01 -8.98050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41301e+04 -1.49099e+04 -1.23960e+05 3.12160e+04 -9.27440e+04 Temperature Pressure (bar) Constr. rmsd 3.05733e+02 -9.43161e+00 2.07398e-04 DD step 233459999 load imb.: force 22.5% Step Time Lambda 233460000 4669200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93426e+03 1.18484e+04 1.85275e+01 7.47623e+01 -8.95986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35435e+04 -1.49719e+04 -1.23238e+05 3.06590e+04 -9.25791e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 9.40694e+00 1.83815e-04 DD step 233464999 load imb.: force 25.6% Step Time Lambda 233465000 4669300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88744e+03 1.18142e+04 1.16909e+01 5.02863e+01 -8.93421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41664e+04 -1.50072e+04 -1.23752e+05 3.08550e+04 -9.28971e+04 Temperature Pressure (bar) Constr. rmsd 3.02197e+02 -1.94103e+01 2.04052e-04 DD step 233469999 load imb.: force 23.6% Step Time Lambda 233470000 4669400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18187e+03 1.17903e+04 1.44084e+01 5.18318e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39979e+04 -1.49830e+04 -1.23265e+05 3.05563e+04 -9.27086e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 -4.75358e+01 2.04023e-04 DD step 233474999 load imb.: force 24.5% Step Time Lambda 233475000 4669500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11194e+03 1.21455e+04 2.51345e+01 6.23815e+01 -8.95955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40439e+04 -1.50924e+04 -1.23387e+05 3.07421e+04 -9.26448e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 5.66573e+01 1.91273e-04 DD step 233479999 load imb.: force 26.1% Step Time Lambda 233480000 4669600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00794e+03 1.17910e+04 2.02526e+01 7.17883e+01 -8.90946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35643e+04 -1.50383e+04 -1.22806e+05 3.09129e+04 -9.18934e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 -7.07825e+01 2.05844e-04 DD step 233484999 load imb.: force 27.4% Step Time Lambda 233485000 4669700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93831e+03 1.19822e+04 2.06013e+01 5.41729e+01 -8.92497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45808e+04 -1.50946e+04 -1.23930e+05 3.03821e+04 -9.35476e+04 Temperature Pressure (bar) Constr. rmsd 2.97565e+02 2.20643e+01 2.03218e-04 DD step 233489999 load imb.: force 22.1% Step Time Lambda 233490000 4669800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11751e+03 1.19203e+04 1.47864e+01 7.44954e+01 -8.94642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37859e+04 -1.51085e+04 -1.23232e+05 3.07178e+04 -9.25137e+04 Temperature Pressure (bar) Constr. rmsd 3.00854e+02 -5.25255e+01 2.00132e-04 DD step 233494999 load imb.: force 26.0% Step Time Lambda 233495000 4669900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04123e+03 1.20248e+04 1.63347e+01 7.52051e+01 -8.91025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42010e+04 -1.51752e+04 -1.23321e+05 3.07837e+04 -9.25375e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 -4.76359e+01 1.95113e-04 DD step 233499999 load imb.: force 23.3% Step Time Lambda 233500000 4670000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85492e+03 1.21263e+04 2.57391e+01 6.46131e+01 -8.96100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44836e+04 -1.48958e+04 -1.23918e+05 3.09416e+04 -9.29761e+04 Temperature Pressure (bar) Constr. rmsd 3.03046e+02 -6.37427e+01 1.94777e-04 DD step 233504999 load imb.: force 20.1% Step Time Lambda 233505000 4670100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01029e+03 1.19585e+04 2.11031e+01 5.99812e+01 -8.95976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45176e+04 -1.51003e+04 -1.24166e+05 3.03960e+04 -9.37697e+04 Temperature Pressure (bar) Constr. rmsd 2.97702e+02 -3.32843e+01 1.93194e-04 DD step 233509999 load imb.: force 19.4% Step Time Lambda 233510000 4670200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97036e+03 1.17814e+04 6.10822e+00 6.42707e+01 -8.93179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38818e+04 -1.49849e+04 -1.23362e+05 3.06049e+04 -9.27576e+04 Temperature Pressure (bar) Constr. rmsd 2.99747e+02 -1.65735e+01 1.94953e-04 DD step 233514999 load imb.: force 26.8% Step Time Lambda 233515000 4670300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15401e+03 1.17794e+04 2.31131e+01 5.88261e+01 -8.92993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30632e+04 -1.50627e+04 -1.22410e+05 3.08732e+04 -9.15366e+04 Temperature Pressure (bar) Constr. rmsd 3.02375e+02 -4.77742e+01 2.00575e-04 DD step 233519999 load imb.: force 20.4% Step Time Lambda 233520000 4670400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94952e+03 1.21560e+04 1.20756e+01 5.10615e+01 -8.92662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45196e+04 -1.52196e+04 -1.23837e+05 3.06281e+04 -9.32088e+04 Temperature Pressure (bar) Constr. rmsd 2.99975e+02 -6.03137e+01 1.95646e-04 DD step 233524999 load imb.: force 20.2% Step Time Lambda 233525000 4670500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13249e+03 1.17604e+04 2.27671e+01 3.92595e+01 -8.93625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42342e+04 -1.50339e+04 -1.23676e+05 3.07814e+04 -9.28942e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 9.24594e+00 2.06931e-04 DD step 233529999 load imb.: force 21.6% Step Time Lambda 233530000 4670600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90584e+03 1.17574e+04 2.15382e+01 5.88947e+01 -8.93233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36871e+04 -1.49498e+04 -1.23216e+05 3.05192e+04 -9.26973e+04 Temperature Pressure (bar) Constr. rmsd 2.98909e+02 4.01685e+01 1.99367e-04 DD step 233534999 load imb.: force 22.7% Step Time Lambda 233535000 4670700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08014e+03 1.20683e+04 2.44511e+01 5.86063e+01 -8.98285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44840e+04 -1.51974e+04 -1.24278e+05 3.11389e+04 -9.31395e+04 Temperature Pressure (bar) Constr. rmsd 3.04978e+02 9.59271e+01 2.00797e-04 DD step 233539999 load imb.: force 27.5% Step Time Lambda 233540000 4670800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93153e+03 1.20163e+04 1.73907e+01 5.85626e+01 -8.90138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43875e+04 -1.51461e+04 -1.23524e+05 3.02998e+04 -9.32239e+04 Temperature Pressure (bar) Constr. rmsd 2.96759e+02 8.70217e-01 1.99346e-04 DD step 233544999 load imb.: force 23.8% Step Time Lambda 233545000 4670900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04958e+03 1.18591e+04 1.43326e+01 5.58716e+01 -8.94915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34715e+04 -1.50650e+04 -1.23049e+05 3.08698e+04 -9.21794e+04 Temperature Pressure (bar) Constr. rmsd 3.02342e+02 -1.14836e+01 1.91716e-04 DD step 233549999 load imb.: force 21.8% Step Time Lambda 233550000 4671000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89149e+03 1.16722e+04 1.36770e+01 5.40480e+01 -8.94177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35688e+04 -1.47813e+04 -1.23136e+05 3.09007e+04 -9.22356e+04 Temperature Pressure (bar) Constr. rmsd 3.02645e+02 -1.51809e+01 1.90361e-04 DD step 233554999 load imb.: force 23.3% Step Time Lambda 233555000 4671100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08428e+03 1.20151e+04 1.65278e+01 5.23792e+01 -8.97171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39002e+04 -1.49906e+04 -1.23440e+05 3.04610e+04 -9.29786e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 -2.59073e+01 1.97327e-04 DD step 233559999 load imb.: force 26.1% Step Time Lambda 233560000 4671200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01863e+03 1.14292e+04 1.93320e+01 6.39822e+01 -8.97064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34410e+04 -1.48063e+04 -1.23422e+05 3.03666e+04 -9.30559e+04 Temperature Pressure (bar) Constr. rmsd 2.97413e+02 -1.61888e+01 1.89969e-04 DD step 233564999 load imb.: force 22.0% Step Time Lambda 233565000 4671300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19137e+03 1.20270e+04 2.03048e+01 9.29880e+01 -8.95070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37382e+04 -1.51491e+04 -1.23063e+05 3.05942e+04 -9.24683e+04 Temperature Pressure (bar) Constr. rmsd 2.99643e+02 -4.85955e+01 1.93372e-04 DD step 233569999 load imb.: force 22.5% Step Time Lambda 233570000 4671400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20648e+03 1.21659e+04 1.80504e+01 8.12626e+01 -8.90962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40427e+04 -1.51015e+04 -1.22769e+05 3.07301e+04 -9.20387e+04 Temperature Pressure (bar) Constr. rmsd 3.00974e+02 9.15922e+00 1.90988e-04 DD step 233574999 load imb.: force 25.4% Step Time Lambda 233575000 4671500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02362e+03 1.16812e+04 4.30983e+01 7.30675e+01 -8.97085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37868e+04 -1.47901e+04 -1.23464e+05 3.10442e+04 -9.24202e+04 Temperature Pressure (bar) Constr. rmsd 3.04050e+02 4.95811e+01 1.97785e-04 DD step 233579999 load imb.: force 22.6% Step Time Lambda 233580000 4671600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01459e+03 1.19534e+04 1.89608e+01 5.81894e+01 -8.92382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39626e+04 -1.49380e+04 -1.23094e+05 3.04957e+04 -9.25979e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 6.29267e+01 1.95304e-04 DD step 233584999 load imb.: force 21.8% Step Time Lambda 233585000 4671700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92402e+03 1.19575e+04 1.64514e+01 6.72833e+01 -8.88619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40058e+04 -1.51011e+04 -1.23004e+05 3.03058e+04 -9.26978e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 -1.93239e+00 2.00134e-04 DD step 233589999 load imb.: force 23.2% Step Time Lambda 233590000 4671800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91971e+03 1.20956e+04 2.63983e+01 5.90941e+01 -8.91090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42829e+04 -1.49658e+04 -1.23257e+05 3.04149e+04 -9.28420e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 5.91515e+00 1.88739e-04 DD step 233594999 load imb.: force 22.7% Step Time Lambda 233595000 4671900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17338e+03 1.17628e+04 1.04054e+01 6.30374e+01 -8.90829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39637e+04 -1.50148e+04 -1.23052e+05 3.09891e+04 -9.20627e+04 Temperature Pressure (bar) Constr. rmsd 3.03511e+02 4.52038e+01 2.02041e-04 DD step 233599999 load imb.: force 23.2% Step Time Lambda 233600000 4672000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98530e+03 1.17277e+04 2.62058e+01 5.98343e+01 -8.90142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44877e+04 -1.49949e+04 -1.23698e+05 3.10642e+04 -9.26336e+04 Temperature Pressure (bar) Constr. rmsd 3.04246e+02 1.28566e+02 2.04771e-04 DD step 233604999 load imb.: force 28.6% Step Time Lambda 233605000 4672100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04536e+03 1.19789e+04 1.36380e+01 4.50584e+01 -8.93924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41915e+04 -1.49068e+04 -1.23408e+05 3.06211e+04 -9.27866e+04 Temperature Pressure (bar) Constr. rmsd 2.99907e+02 -6.66589e+01 1.92675e-04 DD step 233609999 load imb.: force 22.2% Step Time Lambda 233610000 4672200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13097e+03 1.17515e+04 2.29259e+01 7.59187e+01 -8.87341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41411e+04 -1.49426e+04 -1.22836e+05 3.02547e+04 -9.25817e+04 Temperature Pressure (bar) Constr. rmsd 2.96318e+02 3.18624e+01 1.94348e-04 DD step 233614999 load imb.: force 24.5% Step Time Lambda 233615000 4672300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98228e+03 1.18297e+04 1.25637e+01 6.88165e+01 -8.84774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42460e+04 -1.50179e+04 -1.22848e+05 3.09698e+04 -9.18783e+04 Temperature Pressure (bar) Constr. rmsd 3.03321e+02 9.71860e+01 2.05845e-04 DD step 233619999 load imb.: force 22.8% Step Time Lambda 233620000 4672400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99529e+03 1.19850e+04 1.52762e+01 6.61068e+01 -8.94053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35748e+04 -1.51342e+04 -1.23053e+05 3.01649e+04 -9.28876e+04 Temperature Pressure (bar) Constr. rmsd 2.95439e+02 -7.76752e+01 1.91804e-04 DD step 233624999 load imb.: force 23.1% Step Time Lambda 233625000 4672500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91354e+03 1.17454e+04 2.07299e+01 6.33409e+01 -8.87320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40879e+04 -1.49599e+04 -1.23037e+05 3.05412e+04 -9.24956e+04 Temperature Pressure (bar) Constr. rmsd 2.99123e+02 5.68941e-01 2.01328e-04 DD step 233629999 load imb.: force 20.3% Step Time Lambda 233630000 4672600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06817e+03 1.19650e+04 1.25592e+01 6.12341e+01 -8.93681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38422e+04 -1.50903e+04 -1.23194e+05 3.08181e+04 -9.23755e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 -6.61191e+01 1.85621e-04 DD step 233634999 load imb.: force 19.7% Step Time Lambda 233635000 4672700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09565e+03 1.18933e+04 1.91737e+01 5.26115e+01 -8.91625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38302e+04 -1.50117e+04 -1.22944e+05 3.09046e+04 -9.20392e+04 Temperature Pressure (bar) Constr. rmsd 3.02683e+02 -3.45175e+00 2.05890e-04 DD step 233639999 load imb.: force 21.5% Step Time Lambda 233640000 4672800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04744e+03 1.19742e+04 1.15110e+01 5.79736e+01 -8.89355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39955e+04 -1.50821e+04 -1.22922e+05 3.05135e+04 -9.24085e+04 Temperature Pressure (bar) Constr. rmsd 2.98853e+02 -6.75383e+01 1.95709e-04 DD step 233644999 load imb.: force 22.6% Step Time Lambda 233645000 4672900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11949e+03 1.19028e+04 1.54769e+01 5.18080e+01 -8.83467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45605e+04 -1.51675e+04 -1.22985e+05 3.04662e+04 -9.25189e+04 Temperature Pressure (bar) Constr. rmsd 2.98390e+02 4.58301e+01 1.93610e-04 DD step 233649999 load imb.: force 21.5% Step Time Lambda 233650000 4673000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21939e+03 1.18788e+04 1.60094e+01 6.16341e+01 -8.93116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36929e+04 -1.49629e+04 -1.22792e+05 3.06352e+04 -9.21563e+04 Temperature Pressure (bar) Constr. rmsd 3.00045e+02 2.20233e+01 1.91532e-04 DD step 233654999 load imb.: force 22.6% Step Time Lambda 233655000 4673100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18763e+03 1.16928e+04 1.47585e+01 5.02141e+01 -8.87443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41502e+04 -1.49590e+04 -1.22908e+05 3.07470e+04 -9.21611e+04 Temperature Pressure (bar) Constr. rmsd 3.01140e+02 -6.15504e+00 1.94598e-04 DD step 233659999 load imb.: force 19.7% Step Time Lambda 233660000 4673200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19357e+03 1.19391e+04 3.41803e+01 5.06719e+01 -8.94151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37552e+04 -1.50177e+04 -1.22970e+05 2.97941e+04 -9.31764e+04 Temperature Pressure (bar) Constr. rmsd 2.91807e+02 5.38181e+01 1.87897e-04 DD step 233664999 load imb.: force 24.4% Step Time Lambda 233665000 4673300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00970e+03 1.19127e+04 1.77662e+01 6.22889e+01 -8.95969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39924e+04 -1.49242e+04 -1.23511e+05 3.03626e+04 -9.31486e+04 Temperature Pressure (bar) Constr. rmsd 2.97374e+02 3.34593e+00 1.94813e-04 DD step 233669999 load imb.: force 26.4% Step Time Lambda 233670000 4673400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02428e+03 1.18634e+04 1.23280e+01 5.17142e+01 -8.93196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42421e+04 -1.50095e+04 -1.23620e+05 3.10033e+04 -9.26162e+04 Temperature Pressure (bar) Constr. rmsd 3.03650e+02 3.75426e+01 1.94250e-04 DD step 233674999 load imb.: force 21.9% Step Time Lambda 233675000 4673500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04922e+03 1.18206e+04 2.48927e+01 6.57668e+01 -8.96666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37304e+04 -1.50425e+04 -1.23479e+05 3.08197e+04 -9.26594e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 8.30308e+01 2.07576e-04 DD step 233679999 load imb.: force 23.1% Step Time Lambda 233680000 4673600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00960e+03 1.19380e+04 2.45103e+01 6.18764e+01 -8.88426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42404e+04 -1.51822e+04 -1.23231e+05 3.07856e+04 -9.24456e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 -7.86686e+00 2.01150e-04 DD step 233684999 load imb.: force 21.3% Step Time Lambda 233685000 4673700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88944e+03 1.17420e+04 2.11036e+01 5.55051e+01 -8.94224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41090e+04 -1.48958e+04 -1.23719e+05 3.10660e+04 -9.26531e+04 Temperature Pressure (bar) Constr. rmsd 3.04263e+02 7.57879e+00 2.06601e-04 DD step 233689999 load imb.: force 20.5% Step Time Lambda 233690000 4673800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09177e+03 1.17402e+04 1.43517e+01 5.89999e+01 -8.89312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41376e+04 -1.50312e+04 -1.23195e+05 3.08011e+04 -9.23936e+04 Temperature Pressure (bar) Constr. rmsd 3.01669e+02 -2.90779e+00 2.01047e-04 DD step 233694999 load imb.: force 21.9% Step Time Lambda 233695000 4673900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16015e+03 1.18029e+04 1.78247e+01 5.98284e+01 -8.97010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37932e+04 -1.50809e+04 -1.23534e+05 3.04967e+04 -9.30376e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 5.88829e+01 2.09704e-04 DD step 233699999 load imb.: force 21.3% Step Time Lambda 233700000 4674000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93047e+03 1.19392e+04 2.43275e+01 4.89306e+01 -8.94972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35836e+04 -1.49000e+04 -1.23038e+05 3.04403e+04 -9.25977e+04 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 -3.55459e+01 2.04870e-04 DD step 233704999 load imb.: force 27.3% Step Time Lambda 233705000 4674100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06002e+03 1.16386e+04 1.34000e+01 8.90109e+01 -8.94311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39493e+04 -1.49195e+04 -1.23499e+05 3.04869e+04 -9.30120e+04 Temperature Pressure (bar) Constr. rmsd 2.98592e+02 1.12088e+02 1.93610e-04 DD step 233709999 load imb.: force 22.6% Step Time Lambda 233710000 4674200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10355e+03 1.19394e+04 1.04731e+01 5.58228e+01 -8.93580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41905e+04 -1.50657e+04 -1.23505e+05 3.06542e+04 -9.28506e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 -4.19717e+01 1.99035e-04 DD step 233714999 load imb.: force 23.9% Step Time Lambda 233715000 4674300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92474e+03 1.18552e+04 1.62622e+01 7.20673e+01 -8.90107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43841e+04 -1.49995e+04 -1.23526e+05 3.03507e+04 -9.31753e+04 Temperature Pressure (bar) Constr. rmsd 2.97258e+02 5.22058e+01 2.09946e-04 DD step 233719999 load imb.: force 24.3% Step Time Lambda 233720000 4674400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04164e+03 1.17360e+04 1.91623e+01 7.94116e+01 -8.92264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38298e+04 -1.49264e+04 -1.23106e+05 3.08959e+04 -9.22105e+04 Temperature Pressure (bar) Constr. rmsd 3.02597e+02 1.76331e+00 1.93346e-04 DD step 233724999 load imb.: force 22.6% Step Time Lambda 233725000 4674500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12426e+03 1.18252e+04 3.83152e+01 5.97616e+01 -8.91762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33572e+04 -1.48431e+04 -1.22329e+05 3.09308e+04 -9.13981e+04 Temperature Pressure (bar) Constr. rmsd 3.02940e+02 -4.08836e+01 1.94938e-04 DD step 233729999 load imb.: force 25.4% Step Time Lambda 233730000 4674600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08095e+03 1.19989e+04 2.32887e+01 6.80805e+01 -8.89063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42125e+04 -1.50727e+04 -1.23020e+05 3.01444e+04 -9.28759e+04 Temperature Pressure (bar) Constr. rmsd 2.95238e+02 -7.78588e+01 2.01355e-04 DD step 233734999 load imb.: force 22.2% Step Time Lambda 233735000 4674700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05033e+03 1.18022e+04 2.28374e+01 7.83523e+01 -8.99815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38944e+04 -1.50466e+04 -1.23969e+05 3.02497e+04 -9.37190e+04 Temperature Pressure (bar) Constr. rmsd 2.96269e+02 -7.22287e+00 1.95593e-04 DD step 233739999 load imb.: force 19.4% Step Time Lambda 233740000 4674800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99657e+03 1.18816e+04 2.52408e+01 7.12617e+01 -8.91008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.49904e+04 -1.23419e+05 3.03134e+04 -9.31055e+04 Temperature Pressure (bar) Constr. rmsd 2.96893e+02 7.01421e+01 2.03650e-04 DD step 233744999 load imb.: force 24.9% Step Time Lambda 233745000 4674900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00603e+03 1.20053e+04 1.60613e+01 6.24183e+01 -8.93076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45797e+04 -1.50866e+04 -1.23884e+05 3.08758e+04 -9.30082e+04 Temperature Pressure (bar) Constr. rmsd 3.02401e+02 -3.42397e+01 1.99182e-04 DD step 233749999 load imb.: force 23.8% Step Time Lambda 233750000 4675000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05482e+03 1.20392e+04 1.71758e+01 6.20435e+01 -8.96458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39663e+04 -1.49650e+04 -1.23404e+05 3.07822e+04 -9.26217e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 -1.90904e+01 1.91870e-04 DD step 233754999 load imb.: force 22.3% Step Time Lambda 233755000 4675100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03734e+03 1.21330e+04 1.80498e+01 8.36737e+01 -8.90752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42918e+04 -1.51535e+04 -1.23248e+05 3.03035e+04 -9.29450e+04 Temperature Pressure (bar) Constr. rmsd 2.96796e+02 2.93566e+01 1.93384e-04 DD step 233759999 load imb.: force 23.3% Step Time Lambda 233760000 4675200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08761e+03 1.18857e+04 1.85124e+01 6.69797e+01 -8.86544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41186e+04 -1.50563e+04 -1.22770e+05 3.02680e+04 -9.25024e+04 Temperature Pressure (bar) Constr. rmsd 2.96448e+02 -1.62451e+01 2.04771e-04 DD step 233764999 load imb.: force 22.5% Step Time Lambda 233765000 4675300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08078e+03 1.18866e+04 1.98458e+01 4.99174e+01 -8.92634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44868e+04 -1.49883e+04 -1.23701e+05 3.07893e+04 -9.29120e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 5.65186e+01 2.01126e-04 DD step 233769999 load imb.: force 26.9% Step Time Lambda 233770000 4675400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98523e+03 1.18578e+04 1.95935e+01 6.41711e+01 -8.91281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35868e+04 -1.49755e+04 -1.22764e+05 3.08663e+04 -9.18974e+04 Temperature Pressure (bar) Constr. rmsd 3.02308e+02 2.22166e+01 2.04741e-04 DD step 233774999 load imb.: force 24.0% Step Time Lambda 233775000 4675500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98313e+03 1.18440e+04 1.42652e+01 7.17699e+01 -8.89859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38682e+04 -1.48116e+04 -1.22753e+05 3.09416e+04 -9.18110e+04 Temperature Pressure (bar) Constr. rmsd 3.03045e+02 1.01891e+02 1.89153e-04 DD step 233779999 load imb.: force 21.3% Step Time Lambda 233780000 4675600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02555e+03 1.19682e+04 1.62040e+01 4.07442e+01 -8.95270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42064e+04 -1.51139e+04 -1.23797e+05 3.04761e+04 -9.33205e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 -3.96035e+01 1.95472e-04 DD step 233784999 load imb.: force 22.2% Step Time Lambda 233785000 4675700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03245e+03 1.21019e+04 2.58621e+01 3.89725e+01 -8.92346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38326e+04 -1.51316e+04 -1.23000e+05 3.05585e+04 -9.24412e+04 Temperature Pressure (bar) Constr. rmsd 2.99293e+02 5.85391e+00 1.95533e-04 Writing checkpoint, step 233787775 at Thu Apr 9 11:39:43 2015 DD step 233789999 load imb.: force 24.8% Step Time Lambda 233790000 4675800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17029e+03 1.19006e+04 1.82509e+01 5.73247e+01 -8.92572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39572e+04 -1.50215e+04 -1.23090e+05 3.02392e+04 -9.28503e+04 Temperature Pressure (bar) Constr. rmsd 2.96166e+02 3.11063e+01 1.87723e-04 DD step 233794999 load imb.: force 21.0% Step Time Lambda 233795000 4675900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04188e+03 1.18490e+04 2.21320e+01 4.04289e+01 -8.97321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34269e+04 -1.50592e+04 -1.23265e+05 3.04329e+04 -9.28318e+04 Temperature Pressure (bar) Constr. rmsd 2.98063e+02 -1.68578e+00 1.84933e-04 DD step 233799999 load imb.: force 24.8% Step Time Lambda 233800000 4676000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03313e+03 1.16613e+04 1.63027e+01 6.24148e+01 -8.89957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34333e+04 -1.48667e+04 -1.22523e+05 3.04994e+04 -9.20231e+04 Temperature Pressure (bar) Constr. rmsd 2.98715e+02 4.10323e+01 1.80293e-04 DD step 233804999 load imb.: force 22.5% Step Time Lambda 233805000 4676100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20218e+03 1.20917e+04 1.86388e+01 5.58989e+01 -8.93668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41314e+04 -1.52733e+04 -1.23403e+05 3.08728e+04 -9.25304e+04 Temperature Pressure (bar) Constr. rmsd 3.02371e+02 -4.38554e+01 2.05775e-04 DD step 233809999 load imb.: force 20.8% Step Time Lambda 233810000 4676200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92249e+03 1.17458e+04 2.69122e+01 6.06169e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32521e+04 -1.49079e+04 -1.22690e+05 3.00868e+04 -9.26028e+04 Temperature Pressure (bar) Constr. rmsd 2.94673e+02 8.23050e+01 1.88595e-04 DD step 233814999 load imb.: force 25.2% Step Time Lambda 233815000 4676300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95526e+03 1.18702e+04 2.54826e+01 5.73032e+01 -8.93474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36540e+04 -1.49277e+04 -1.23021e+05 3.07743e+04 -9.22465e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 -6.32652e+01 1.93375e-04 DD step 233819999 load imb.: force 20.3% Step Time Lambda 233820000 4676400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95605e+03 1.17176e+04 1.72248e+01 5.49045e+01 -8.91393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35277e+04 -1.47986e+04 -1.22720e+05 3.06420e+04 -9.20779e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 2.30499e+01 1.99272e-04 DD step 233824999 load imb.: force 27.1% Step Time Lambda 233825000 4676500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12564e+03 1.18090e+04 1.45345e+01 7.18784e+01 -8.93721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37924e+04 -1.49826e+04 -1.23126e+05 3.08530e+04 -9.22730e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 9.35923e+00 1.89532e-04 DD step 233829999 load imb.: force 22.1% Step Time Lambda 233830000 4676600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24516e+03 1.18468e+04 2.04548e+01 6.43049e+01 -8.96572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38623e+04 -1.50097e+04 -1.23353e+05 3.13060e+04 -9.20466e+04 Temperature Pressure (bar) Constr. rmsd 3.06614e+02 2.87486e+01 2.00442e-04 DD step 233834999 load imb.: force 27.6% Step Time Lambda 233835000 4676700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29859e+03 1.19152e+04 9.10322e+00 3.74988e+01 -8.93677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36722e+04 -1.50305e+04 -1.22810e+05 3.02784e+04 -9.25317e+04 Temperature Pressure (bar) Constr. rmsd 2.96550e+02 2.73445e+01 1.89733e-04 DD step 233839999 load imb.: force 19.5% Step Time Lambda 233840000 4676800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17746e+03 1.17926e+04 1.69129e+01 6.29085e+01 -8.93553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38994e+04 -1.50848e+04 -1.23290e+05 3.03628e+04 -9.29268e+04 Temperature Pressure (bar) Constr. rmsd 2.97377e+02 1.14909e+02 1.94141e-04 DD step 233844999 load imb.: force 20.7% Step Time Lambda 233845000 4676900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96475e+03 1.17269e+04 1.98236e+01 5.79197e+01 -8.88103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35805e+04 -1.48852e+04 -1.22507e+05 3.05699e+04 -9.19367e+04 Temperature Pressure (bar) Constr. rmsd 2.99405e+02 -3.75188e+01 1.99939e-04 DD step 233849999 load imb.: force 23.1% Step Time Lambda 233850000 4677000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95882e+03 1.17751e+04 2.26076e+01 6.30161e+01 -8.90946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36992e+04 -1.48885e+04 -1.22863e+05 3.05149e+04 -9.23479e+04 Temperature Pressure (bar) Constr. rmsd 2.98866e+02 -4.53871e+01 1.93586e-04 DD step 233854999 load imb.: force 21.0% Step Time Lambda 233855000 4677100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97287e+03 1.19466e+04 1.02924e+01 6.90701e+01 -8.96613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41100e+04 -1.49838e+04 -1.23756e+05 3.00694e+04 -9.36868e+04 Temperature Pressure (bar) Constr. rmsd 2.94503e+02 7.63096e+00 1.85829e-04 DD step 233859999 load imb.: force 21.1% Step Time Lambda 233860000 4677200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21268e+03 1.20968e+04 1.79109e+01 6.42166e+01 -8.90954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41114e+04 -1.51047e+04 -1.22920e+05 3.05391e+04 -9.23808e+04 Temperature Pressure (bar) Constr. rmsd 2.99103e+02 -1.05668e+02 1.97295e-04 DD step 233864999 load imb.: force 21.6% Step Time Lambda 233865000 4677300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22584e+03 1.19590e+04 1.12519e+01 4.66129e+01 -8.89776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42293e+04 -1.53064e+04 -1.23271e+05 3.08503e+04 -9.24203e+04 Temperature Pressure (bar) Constr. rmsd 3.02152e+02 -2.10206e+01 1.99603e-04 DD step 233869999 load imb.: force 26.8% Step Time Lambda 233870000 4677400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20423e+03 1.19849e+04 1.12593e+01 6.51788e+01 -8.90696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43117e+04 -1.50457e+04 -1.23161e+05 3.04786e+04 -9.26828e+04 Temperature Pressure (bar) Constr. rmsd 2.98510e+02 4.28999e+01 2.00795e-04 DD step 233874999 load imb.: force 22.2% Step Time Lambda 233875000 4677500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19564e+03 1.19406e+04 1.91783e+01 5.22370e+01 -8.95285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41736e+04 -1.51716e+04 -1.23666e+05 3.06108e+04 -9.30553e+04 Temperature Pressure (bar) Constr. rmsd 2.99805e+02 -7.28224e+01 2.04763e-04 DD step 233879999 load imb.: force 22.2% Step Time Lambda 233880000 4677600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15795e+03 1.18024e+04 1.97848e+01 6.11856e+01 -8.95556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30726e+04 -1.49804e+04 -1.22567e+05 3.06581e+04 -9.19092e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 3.43232e+01 1.83584e-04 DD step 233884999 load imb.: force 26.8% Step Time Lambda 233885000 4677700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77484e+03 1.21009e+04 2.33903e+01 5.87394e+01 -8.93674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37238e+04 -1.50762e+04 -1.23209e+05 3.09951e+04 -9.22144e+04 Temperature Pressure (bar) Constr. rmsd 3.03569e+02 1.76157e+01 2.11655e-04 DD step 233889999 load imb.: force 23.2% Step Time Lambda 233890000 4677800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07800e+03 1.18616e+04 1.37649e+01 8.15247e+01 -8.91021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42072e+04 -1.50183e+04 -1.23293e+05 3.08670e+04 -9.24258e+04 Temperature Pressure (bar) Constr. rmsd 3.02314e+02 2.83818e+01 1.99559e-04 DD step 233894999 load imb.: force 21.4% Step Time Lambda 233895000 4677900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26702e+03 1.20036e+04 1.93315e+01 8.29742e+01 -8.92530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34694e+04 -1.50377e+04 -1.22387e+05 3.04839e+04 -9.19033e+04 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 -4.39480e+01 1.92067e-04 DD step 233899999 load imb.: force 24.6% Step Time Lambda 233900000 4678000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10902e+03 1.19405e+04 1.70730e+01 5.76641e+01 -8.91486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37943e+04 -1.50495e+04 -1.22868e+05 3.08310e+04 -9.20372e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 1.14765e+01 1.91524e-04 DD step 233904999 load imb.: force 23.5% Step Time Lambda 233905000 4678100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99113e+03 1.18653e+04 3.12595e+01 4.76479e+01 -8.92703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37692e+04 -1.50425e+04 -1.23147e+05 3.07838e+04 -9.23630e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 5.15713e+01 1.97215e-04 DD step 233909999 load imb.: force 22.8% Step Time Lambda 233910000 4678200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87241e+03 1.18859e+04 1.23067e+01 8.03258e+01 -8.92267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37401e+04 -1.49726e+04 -1.23088e+05 3.02912e+04 -9.27972e+04 Temperature Pressure (bar) Constr. rmsd 2.96676e+02 -5.94464e+01 1.89475e-04 DD step 233914999 load imb.: force 24.3% Step Time Lambda 233915000 4678300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06314e+03 1.19836e+04 2.46217e+01 6.79721e+01 -8.92990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40282e+04 -1.50646e+04 -1.23253e+05 3.05697e+04 -9.26829e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 -8.03643e+01 1.93485e-04 DD step 233919999 load imb.: force 23.1% Step Time Lambda 233920000 4678400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04216e+03 1.19666e+04 1.81914e+01 4.27002e+01 -8.91154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39259e+04 -1.50077e+04 -1.22979e+05 3.08159e+04 -9.21634e+04 Temperature Pressure (bar) Constr. rmsd 3.01814e+02 -4.59473e+01 2.08812e-04 DD step 233924999 load imb.: force 25.2% Step Time Lambda 233925000 4678500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00160e+03 1.19183e+04 2.02286e+01 5.51942e+01 -8.93409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38938e+04 -1.51004e+04 -1.23340e+05 3.02854e+04 -9.30544e+04 Temperature Pressure (bar) Constr. rmsd 2.96618e+02 1.80860e+01 1.87548e-04 DD step 233929999 load imb.: force 22.8% Step Time Lambda 233930000 4678600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02576e+03 1.20813e+04 1.93576e+01 5.33960e+01 -8.90326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38640e+04 -1.51173e+04 -1.22834e+05 3.06556e+04 -9.21785e+04 Temperature Pressure (bar) Constr. rmsd 3.00245e+02 -2.52756e+01 1.86771e-04 DD step 233934999 load imb.: force 23.6% Step Time Lambda 233935000 4678700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13114e+03 1.17665e+04 1.59178e+01 8.91145e+01 -8.91890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34912e+04 -1.50316e+04 -1.22709e+05 3.06440e+04 -9.20651e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 -1.46536e+01 1.91704e-04 DD step 233939999 load imb.: force 21.4% Step Time Lambda 233940000 4678800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23353e+03 1.20072e+04 2.31185e+01 6.12441e+01 -8.95429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43732e+04 -1.52436e+04 -1.23835e+05 3.10555e+04 -9.27791e+04 Temperature Pressure (bar) Constr. rmsd 3.04161e+02 -4.30229e+01 2.04686e-04 DD step 233944999 load imb.: force 21.6% Step Time Lambda 233945000 4678900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89385e+03 1.20099e+04 2.55203e+01 5.80770e+01 -8.87544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38347e+04 -1.50206e+04 -1.22622e+05 3.03655e+04 -9.22568e+04 Temperature Pressure (bar) Constr. rmsd 2.97403e+02 4.63081e+00 1.94000e-04 DD step 233949999 load imb.: force 25.2% Step Time Lambda 233950000 4679000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11717e+03 1.19190e+04 3.05381e+01 4.80374e+01 -8.94803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41972e+04 -1.50864e+04 -1.23649e+05 3.05421e+04 -9.31072e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -2.61015e+01 1.98479e-04 DD step 233954999 load imb.: force 22.5% Step Time Lambda 233955000 4679100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12156e+03 1.19011e+04 1.66859e+01 5.88263e+01 -8.87854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38805e+04 -1.50502e+04 -1.22618e+05 3.05578e+04 -9.20600e+04 Temperature Pressure (bar) Constr. rmsd 2.99287e+02 1.22046e+02 1.96594e-04 DD step 233959999 load imb.: force 23.9% Step Time Lambda 233960000 4679200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01648e+03 1.19987e+04 1.25413e+01 5.18697e+01 -8.93438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43388e+04 -1.51678e+04 -1.23771e+05 3.07030e+04 -9.30678e+04 Temperature Pressure (bar) Constr. rmsd 3.00709e+02 1.48901e+01 1.98036e-04 DD step 233964999 load imb.: force 22.4% Step Time Lambda 233965000 4679300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91677e+03 1.18448e+04 1.70830e+01 7.60608e+01 -8.98311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41248e+04 -1.50264e+04 -1.24128e+05 3.09334e+04 -9.31942e+04 Temperature Pressure (bar) Constr. rmsd 3.02965e+02 -3.50286e+01 2.05636e-04 DD step 233969999 load imb.: force 22.3% Step Time Lambda 233970000 4679400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79309e+03 1.21017e+04 1.30556e+01 6.44852e+01 -8.96365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39641e+04 -1.48998e+04 -1.23528e+05 3.02023e+04 -9.33257e+04 Temperature Pressure (bar) Constr. rmsd 2.95805e+02 -3.54266e+01 1.99718e-04 DD step 233974999 load imb.: force 22.1% Step Time Lambda 233975000 4679500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20339e+03 1.20332e+04 1.88254e+01 6.68735e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46071e+04 -1.51531e+04 -1.23833e+05 3.10069e+04 -9.28265e+04 Temperature Pressure (bar) Constr. rmsd 3.03685e+02 2.62847e+01 1.89914e-04 DD step 233979999 load imb.: force 20.9% Step Time Lambda 233980000 4679600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03520e+03 1.19840e+04 7.90013e+00 6.22725e+01 -8.93657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44524e+04 -1.50003e+04 -1.23729e+05 3.04010e+04 -9.33280e+04 Temperature Pressure (bar) Constr. rmsd 2.97750e+02 6.32552e+01 2.06525e-04 DD step 233984999 load imb.: force 25.9% Step Time Lambda 233985000 4679700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11464e+03 1.20996e+04 9.42797e+00 5.29515e+01 -8.91401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38418e+04 -1.50467e+04 -1.22752e+05 3.05818e+04 -9.21703e+04 Temperature Pressure (bar) Constr. rmsd 2.99521e+02 -8.94715e+01 1.88810e-04 DD step 233989999 load imb.: force 24.5% Step Time Lambda 233990000 4679800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06736e+03 1.19200e+04 1.14347e+01 4.76420e+01 -8.87725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42844e+04 -1.50781e+04 -1.23089e+05 3.08976e+04 -9.21909e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 -1.59997e+01 2.00798e-04 DD step 233994999 load imb.: force 22.0% Step Time Lambda 233995000 4679900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01369e+03 1.20249e+04 1.93419e+01 5.28830e+01 -8.94644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41381e+04 -1.51390e+04 -1.23631e+05 3.04589e+04 -9.31717e+04 Temperature Pressure (bar) Constr. rmsd 2.98318e+02 -3.31869e+01 1.97678e-04 DD step 233999999 load imb.: force 21.4% Step Time Lambda 234000000 4680000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89274e+03 1.20063e+04 2.69717e+01 5.39495e+01 -8.95968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41511e+04 -1.50320e+04 -1.23800e+05 3.05109e+04 -9.32891e+04 Temperature Pressure (bar) Constr. rmsd 2.98827e+02 -1.06699e+02 1.86725e-04 DD step 234004999 load imb.: force 26.0% Step Time Lambda 234005000 4680100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89238e+03 1.19429e+04 1.92552e+01 3.66801e+01 -8.90116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35868e+04 -1.49912e+04 -1.22698e+05 3.06499e+04 -9.20486e+04 Temperature Pressure (bar) Constr. rmsd 3.00188e+02 1.34063e+00 1.92573e-04 DD step 234009999 load imb.: force 21.8% Step Time Lambda 234010000 4680200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05354e+03 1.19821e+04 1.12835e+01 6.72428e+01 -8.90341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41842e+04 -1.52155e+04 -1.23320e+05 3.06382e+04 -9.26814e+04 Temperature Pressure (bar) Constr. rmsd 3.00074e+02 -1.08255e+02 1.95874e-04 DD step 234014999 load imb.: force 23.7% Step Time Lambda 234015000 4680300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05681e+03 1.19643e+04 1.19681e+01 7.14265e+01 -8.88942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39993e+04 -1.51016e+04 -1.22891e+05 3.04463e+04 -9.24444e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 1.50823e+01 1.89326e-04 DD step 234019999 load imb.: force 22.2% Step Time Lambda 234020000 4680400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01547e+03 1.20656e+04 3.08308e+01 4.91774e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42914e+04 -1.50698e+04 -1.23596e+05 3.06354e+04 -9.29602e+04 Temperature Pressure (bar) Constr. rmsd 3.00046e+02 -6.73168e+00 2.07083e-04 DD step 234024999 load imb.: force 20.6% Step Time Lambda 234025000 4680500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03653e+03 1.21055e+04 3.70978e+01 6.31161e+01 -8.99552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37270e+04 -1.51249e+04 -1.23565e+05 3.11272e+04 -9.24377e+04 Temperature Pressure (bar) Constr. rmsd 3.04863e+02 -1.30813e+02 2.12087e-04 DD step 234029999 load imb.: force 24.2% Step Time Lambda 234030000 4680600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00527e+03 1.20715e+04 1.44474e+01 7.88899e+01 -8.93071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39090e+04 -1.50472e+04 -1.23093e+05 3.12593e+04 -9.18338e+04 Temperature Pressure (bar) Constr. rmsd 3.06157e+02 4.17379e+01 2.00788e-04 DD step 234034999 load imb.: force 25.3% Step Time Lambda 234035000 4680700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16531e+03 1.20991e+04 2.24115e+01 3.83062e+01 -8.94424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47317e+04 -1.51745e+04 -1.24023e+05 3.10686e+04 -9.29549e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 -1.16506e+01 1.96347e-04 DD step 234039999 load imb.: force 21.4% Step Time Lambda 234040000 4680800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20707e+03 1.18507e+04 1.03725e+01 6.74814e+01 -8.91461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36049e+04 -1.50107e+04 -1.22626e+05 3.09422e+04 -9.16839e+04 Temperature Pressure (bar) Constr. rmsd 3.03051e+02 2.99457e+00 2.11421e-04 DD step 234044999 load imb.: force 20.3% Step Time Lambda 234045000 4680900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22418e+03 1.20399e+04 3.06773e+01 9.04358e+01 -8.90890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42346e+04 -1.50950e+04 -1.23033e+05 3.08907e+04 -9.21426e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 6.94150e+01 1.95890e-04 DD step 234049999 load imb.: force 23.1% Step Time Lambda 234050000 4681000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89951e+03 1.16691e+04 2.42526e+01 5.87564e+01 -8.91391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34598e+04 -1.47515e+04 -1.22699e+05 3.04194e+04 -9.22793e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 -4.26352e+01 1.98603e-04 DD step 234054999 load imb.: force 23.8% Step Time Lambda 234055000 4681100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04317e+03 1.20517e+04 1.52091e+01 7.54139e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41662e+04 -1.51023e+04 -1.23448e+05 3.11837e+04 -9.22647e+04 Temperature Pressure (bar) Constr. rmsd 3.05417e+02 4.97777e+00 1.96901e-04 DD step 234059999 load imb.: force 23.0% Step Time Lambda 234060000 4681200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06614e+03 1.20128e+04 1.05663e+01 5.51700e+01 -8.90636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44151e+04 -1.51109e+04 -1.23445e+05 3.04752e+04 -9.29698e+04 Temperature Pressure (bar) Constr. rmsd 2.98478e+02 1.22192e+01 1.94946e-04 DD step 234064999 load imb.: force 22.9% Step Time Lambda 234065000 4681300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01533e+03 1.18985e+04 2.32531e+01 5.52529e+01 -8.95306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37817e+04 -1.50793e+04 -1.23399e+05 3.08292e+04 -9.25701e+04 Temperature Pressure (bar) Constr. rmsd 3.01944e+02 -8.20885e+01 1.91819e-04 DD step 234069999 load imb.: force 24.7% Step Time Lambda 234070000 4681400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95462e+03 1.20143e+04 1.72681e+01 6.78615e+01 -8.98873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38143e+04 -1.50404e+04 -1.23688e+05 3.11087e+04 -9.25791e+04 Temperature Pressure (bar) Constr. rmsd 3.04682e+02 -1.93711e+01 2.09165e-04 DD step 234074999 load imb.: force 23.0% Step Time Lambda 234075000 4681500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05482e+03 1.20562e+04 2.77646e+01 6.28359e+01 -8.97051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48441e+04 -1.51623e+04 -1.24510e+05 3.11054e+04 -9.34044e+04 Temperature Pressure (bar) Constr. rmsd 3.04650e+02 1.98803e+01 2.00686e-04 DD step 234079999 load imb.: force 22.2% Step Time Lambda 234080000 4681600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18890e+03 1.18735e+04 1.32175e+01 7.50816e+01 -8.95683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35140e+04 -1.48455e+04 -1.22777e+05 3.06208e+04 -9.21563e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 -4.47297e+01 1.93846e-04 DD step 234084999 load imb.: force 25.3% Step Time Lambda 234085000 4681700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07424e+03 1.19375e+04 9.00120e+00 7.33156e+01 -8.91876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42363e+04 -1.49553e+04 -1.23285e+05 3.08676e+04 -9.24176e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 5.35120e+01 1.97014e-04 DD step 234089999 load imb.: force 23.4% Step Time Lambda 234090000 4681800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01573e+03 1.22099e+04 1.62148e+01 6.08505e+01 -8.89560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37056e+04 -1.51954e+04 -1.22554e+05 3.04457e+04 -9.21086e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 -6.59430e+01 1.99021e-04 DD step 234094999 load imb.: force 24.9% Step Time Lambda 234095000 4681900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13498e+03 1.18809e+04 1.79191e+01 5.65024e+01 -8.87824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40874e+04 -1.51487e+04 -1.22928e+05 3.05614e+04 -9.23668e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 9.60293e+01 1.94149e-04 DD step 234099999 load imb.: force 21.7% Step Time Lambda 234100000 4682000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08046e+03 1.19434e+04 1.72389e+01 5.72592e+01 -8.92140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41587e+04 -1.50112e+04 -1.23286e+05 3.05554e+04 -9.27301e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 -1.61136e+01 1.98091e-04 DD step 234104999 load imb.: force 23.2% Step Time Lambda 234105000 4682100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09336e+03 1.20013e+04 9.98884e+00 7.13367e+01 -8.91376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37933e+04 -1.50466e+04 -1.22802e+05 3.06228e+04 -9.21787e+04 Temperature Pressure (bar) Constr. rmsd 2.99923e+02 2.59388e+01 1.89455e-04 DD step 234109999 load imb.: force 23.9% Step Time Lambda 234110000 4682200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14193e+03 1.18287e+04 8.40035e+00 8.62242e+01 -8.92203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40924e+04 -1.50982e+04 -1.23346e+05 3.01837e+04 -9.31621e+04 Temperature Pressure (bar) Constr. rmsd 2.95622e+02 -2.90427e+01 2.06439e-04 DD step 234114999 load imb.: force 23.3% Step Time Lambda 234115000 4682300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14601e+03 1.20765e+04 2.32859e+01 6.98970e+01 -8.95916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35464e+04 -1.51774e+04 -1.23000e+05 3.08499e+04 -9.21498e+04 Temperature Pressure (bar) Constr. rmsd 3.02147e+02 -9.99580e+01 2.05762e-04 DD step 234119999 load imb.: force 23.3% Step Time Lambda 234120000 4682400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21142e+03 1.19704e+04 2.10825e+01 4.85544e+01 -8.93653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36505e+04 -1.51015e+04 -1.22866e+05 3.11472e+04 -9.17186e+04 Temperature Pressure (bar) Constr. rmsd 3.05059e+02 4.27570e+01 2.04700e-04 DD step 234124999 load imb.: force 24.5% Step Time Lambda 234125000 4682500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07171e+03 1.17379e+04 2.07586e+01 5.49321e+01 -8.92641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37714e+04 -1.48634e+04 -1.23014e+05 3.05778e+04 -9.24357e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -8.79672e+01 1.92930e-04 DD step 234129999 load imb.: force 22.8% Step Time Lambda 234130000 4682600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17269e+03 1.19006e+04 1.69523e+01 5.20920e+01 -8.95708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41519e+04 -1.50190e+04 -1.23599e+05 3.05173e+04 -9.30820e+04 Temperature Pressure (bar) Constr. rmsd 2.98890e+02 2.38644e+01 1.99419e-04 DD step 234134999 load imb.: force 24.4% Step Time Lambda 234135000 4682700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11049e+03 1.21538e+04 1.36284e+01 6.07060e+01 -8.90465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43186e+04 -1.52472e+04 -1.23274e+05 3.07705e+04 -9.25032e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -1.16352e+02 1.87043e-04 DD step 234139999 load imb.: force 26.6% Step Time Lambda 234140000 4682800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21045e+03 1.19329e+04 1.22465e+01 5.09968e+01 -8.93972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43708e+04 -1.50305e+04 -1.23592e+05 3.09241e+04 -9.26679e+04 Temperature Pressure (bar) Constr. rmsd 3.02874e+02 3.14635e+01 2.04216e-04 DD step 234144999 load imb.: force 22.6% Step Time Lambda 234145000 4682900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11087e+03 1.17957e+04 1.17698e+01 5.06782e+01 -8.89508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37117e+04 -1.50681e+04 -1.22762e+05 3.05580e+04 -9.22037e+04 Temperature Pressure (bar) Constr. rmsd 2.99288e+02 -6.92772e+00 1.95202e-04 DD step 234149999 load imb.: force 21.6% Step Time Lambda 234150000 4683000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99568e+03 1.17683e+04 7.04603e+00 5.05317e+01 -8.96132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40675e+04 -1.50744e+04 -1.23934e+05 3.01033e+04 -9.38302e+04 Temperature Pressure (bar) Constr. rmsd 2.94835e+02 -3.50557e+01 1.90345e-04 DD step 234154999 load imb.: force 24.2% Step Time Lambda 234155000 4683100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92829e+03 1.17074e+04 2.00776e+01 7.02960e+01 -8.93077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35733e+04 -1.48630e+04 -1.23018e+05 3.05947e+04 -9.24233e+04 Temperature Pressure (bar) Constr. rmsd 2.99648e+02 7.54940e+01 2.01091e-04 DD step 234159999 load imb.: force 22.6% Step Time Lambda 234160000 4683200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97440e+03 1.19374e+04 1.81705e+01 6.07310e+01 -8.92503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40843e+04 -1.49757e+04 -1.23320e+05 3.04159e+04 -9.29037e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 -7.22498e+01 1.92648e-04 DD step 234164999 load imb.: force 23.2% Step Time Lambda 234165000 4683300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03960e+03 1.18552e+04 1.65772e+01 6.47086e+01 -8.97469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39884e+04 -1.49778e+04 -1.23737e+05 3.01644e+04 -9.35726e+04 Temperature Pressure (bar) Constr. rmsd 2.95433e+02 5.16513e+01 1.95646e-04 DD step 234169999 load imb.: force 24.3% Step Time Lambda 234170000 4683400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13573e+03 1.18048e+04 1.84983e+01 6.04733e+01 -8.97224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29751e+04 -1.49942e+04 -1.22672e+05 3.08885e+04 -9.17837e+04 Temperature Pressure (bar) Constr. rmsd 3.02526e+02 -4.02920e+01 2.00582e-04 DD step 234174999 load imb.: force 22.0% Step Time Lambda 234175000 4683500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02906e+03 1.19442e+04 1.60405e+01 7.16914e+01 -8.89371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42390e+04 -1.52110e+04 -1.23326e+05 3.08658e+04 -9.24603e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 1.00010e+02 2.02213e-04 DD step 234179999 load imb.: force 25.5% Step Time Lambda 234180000 4683600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99350e+03 1.20990e+04 2.03593e+01 4.64288e+01 -8.93101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41036e+04 -1.51103e+04 -1.23365e+05 3.03310e+04 -9.30336e+04 Temperature Pressure (bar) Constr. rmsd 2.97065e+02 1.83340e+01 2.02318e-04 DD step 234184999 load imb.: force 25.1% Step Time Lambda 234185000 4683700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86780e+03 1.20333e+04 2.47624e+01 5.35185e+01 -8.93760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40249e+04 -1.49824e+04 -1.23404e+05 3.07602e+04 -9.26437e+04 Temperature Pressure (bar) Constr. rmsd 3.01269e+02 5.25235e+01 2.02128e-04 DD step 234189999 load imb.: force 23.7% Step Time Lambda 234190000 4683800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16315e+03 1.18670e+04 2.07064e+01 7.34488e+01 -8.97702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38849e+04 -1.50024e+04 -1.23533e+05 3.04228e+04 -9.31104e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 9.25163e+00 1.95267e-04 DD step 234194999 load imb.: force 22.6% Step Time Lambda 234195000 4683900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01112e+03 1.19210e+04 1.41704e+01 5.88513e+01 -8.97434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35341e+04 -1.50123e+04 -1.23285e+05 3.03835e+04 -9.29012e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 -2.90044e+01 1.90754e-04 DD step 234199999 load imb.: force 24.2% Step Time Lambda 234200000 4684000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24461e+03 1.20774e+04 1.49061e+01 5.05418e+01 -8.92759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43377e+04 -1.51939e+04 -1.23420e+05 3.05864e+04 -9.28336e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 4.12623e+01 1.91051e-04 DD step 234204999 load imb.: force 22.3% Step Time Lambda 234205000 4684100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95086e+03 1.19398e+04 1.30333e+01 5.85644e+01 -8.93846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44234e+04 -1.51313e+04 -1.23977e+05 3.07070e+04 -9.32700e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 2.72911e+01 2.04394e-04 DD step 234209999 load imb.: force 24.9% Step Time Lambda 234210000 4684200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17395e+03 1.18690e+04 3.08598e+01 3.99485e+01 -8.91009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41727e+04 -1.50451e+04 -1.23205e+05 3.10571e+04 -9.21477e+04 Temperature Pressure (bar) Constr. rmsd 3.04177e+02 1.43274e+01 2.13525e-04 DD step 234214999 load imb.: force 22.4% Step Time Lambda 234215000 4684300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98877e+03 1.19541e+04 2.79263e+01 5.57157e+01 -8.95473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40161e+04 -1.51248e+04 -1.23662e+05 3.05058e+04 -9.31559e+04 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 -3.53200e+01 1.99164e-04 DD step 234219999 load imb.: force 25.8% Step Time Lambda 234220000 4684400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08226e+03 1.19635e+04 1.66205e+01 4.95139e+01 -8.95807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36280e+04 -1.50876e+04 -1.23184e+05 3.04258e+04 -9.27586e+04 Temperature Pressure (bar) Constr. rmsd 2.97993e+02 -6.18589e+01 1.91418e-04 DD step 234224999 load imb.: force 24.2% Step Time Lambda 234225000 4684500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14244e+03 1.21337e+04 2.70467e+01 6.14582e+01 -8.92934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43388e+04 -1.53322e+04 -1.23600e+05 3.04141e+04 -9.31857e+04 Temperature Pressure (bar) Constr. rmsd 2.97879e+02 -2.16021e+01 1.96723e-04 DD step 234229999 load imb.: force 23.9% Step Time Lambda 234230000 4684600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16284e+03 1.19526e+04 1.39248e+01 7.16058e+01 -8.94522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40929e+04 -1.50803e+04 -1.23424e+05 3.03187e+04 -9.31057e+04 Temperature Pressure (bar) Constr. rmsd 2.96945e+02 -4.87786e+00 1.85923e-04 DD step 234234999 load imb.: force 21.3% Step Time Lambda 234235000 4684700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18867e+03 1.17861e+04 1.14294e+01 6.17498e+01 -8.94421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37618e+04 -1.50796e+04 -1.23236e+05 3.06953e+04 -9.25402e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 2.37012e+01 1.82350e-04 DD step 234239999 load imb.: force 24.2% Step Time Lambda 234240000 4684800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98424e+03 1.18543e+04 1.58266e+01 6.82299e+01 -8.88847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40177e+04 -1.48731e+04 -1.22853e+05 3.05271e+04 -9.23257e+04 Temperature Pressure (bar) Constr. rmsd 2.98986e+02 1.95656e+01 1.92472e-04 DD step 234244999 load imb.: force 24.5% Step Time Lambda 234245000 4684900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96405e+03 1.19173e+04 1.41123e+01 8.75012e+01 -8.95516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39924e+04 -1.50364e+04 -1.23597e+05 3.08371e+04 -9.27603e+04 Temperature Pressure (bar) Constr. rmsd 3.02022e+02 -7.43449e+01 1.97813e-04 DD step 234249999 load imb.: force 22.5% Step Time Lambda 234250000 4685000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94257e+03 1.17350e+04 1.76761e+01 7.97274e+01 -8.90708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32849e+04 -1.49800e+04 -1.22561e+05 3.06970e+04 -9.18636e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 7.22116e+01 1.93329e-04 Writing checkpoint, step 234252615 at Thu Apr 9 11:54:43 2015 DD step 234254999 load imb.: force 26.3% Step Time Lambda 234255000 4685100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05257e+03 1.19305e+04 1.13937e+01 6.25645e+01 -8.94910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42110e+04 -1.50503e+04 -1.23695e+05 3.06995e+04 -9.29958e+04 Temperature Pressure (bar) Constr. rmsd 3.00674e+02 3.11354e+01 2.02798e-04 DD step 234259999 load imb.: force 22.4% Step Time Lambda 234260000 4685200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00730e+03 1.19675e+04 1.87999e+01 6.29202e+01 -8.97037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44107e+04 -1.49473e+04 -1.24005e+05 3.11235e+04 -9.28818e+04 Temperature Pressure (bar) Constr. rmsd 3.04827e+02 -3.37519e+01 1.98393e-04 DD step 234264999 load imb.: force 23.7% Step Time Lambda 234265000 4685300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04741e+03 1.18680e+04 9.79418e+00 7.04016e+01 -8.93956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39215e+04 -1.49604e+04 -1.23282e+05 3.06465e+04 -9.26354e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 -1.40728e+01 2.02463e-04 DD step 234269999 load imb.: force 20.1% Step Time Lambda 234270000 4685400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22917e+03 1.21245e+04 1.50856e+01 4.47504e+01 -8.94806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44528e+04 -1.50662e+04 -1.23586e+05 3.05480e+04 -9.30381e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 -2.53926e+01 1.98771e-04 DD step 234274999 load imb.: force 22.2% Step Time Lambda 234275000 4685500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88547e+03 1.18245e+04 2.24995e+01 5.85548e+01 -8.94445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39246e+04 -1.48002e+04 -1.23378e+05 3.04263e+04 -9.29519e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 6.94526e+01 1.93349e-04 DD step 234279999 load imb.: force 28.0% Step Time Lambda 234280000 4685600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21752e+03 1.20612e+04 8.21887e+00 6.48732e+01 -8.90646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46036e+04 -1.51288e+04 -1.23445e+05 3.05012e+04 -9.29440e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 7.45822e+01 2.03391e-04 DD step 234284999 load imb.: force 20.6% Step Time Lambda 234285000 4685700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99176e+03 1.21631e+04 1.46560e+01 6.57822e+01 -8.95840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.51089e+04 -1.23912e+05 3.01778e+04 -9.37344e+04 Temperature Pressure (bar) Constr. rmsd 2.95565e+02 -2.74334e+00 1.90032e-04 DD step 234289999 load imb.: force 23.4% Step Time Lambda 234290000 4685800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13287e+03 1.16837e+04 1.71846e+01 5.68477e+01 -8.95755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36550e+04 -1.49157e+04 -1.23256e+05 3.06155e+04 -9.26401e+04 Temperature Pressure (bar) Constr. rmsd 2.99851e+02 4.86374e+01 1.96086e-04 DD step 234294999 load imb.: force 23.7% Step Time Lambda 234295000 4685900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29678e+03 1.19053e+04 1.44377e+01 6.64907e+01 -8.92210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38381e+04 -1.50544e+04 -1.22830e+05 3.10715e+04 -9.17589e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 -2.61481e+01 2.00980e-04 DD step 234299999 load imb.: force 18.9% Step Time Lambda 234300000 4686000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96093e+03 1.19063e+04 9.93282e+00 6.67460e+01 -8.92221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39112e+04 -1.49493e+04 -1.23139e+05 3.05847e+04 -9.25539e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 1.12581e+02 1.95970e-04 DD step 234304999 load imb.: force 22.3% Step Time Lambda 234305000 4686100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08101e+03 1.19022e+04 1.19667e+01 6.57971e+01 -8.84263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48320e+04 -1.49630e+04 -1.23160e+05 3.08549e+04 -9.23053e+04 Temperature Pressure (bar) Constr. rmsd 3.02196e+02 2.11535e+01 2.00197e-04 DD step 234309999 load imb.: force 23.9% Step Time Lambda 234310000 4686200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99240e+03 1.20069e+04 2.41000e+01 4.96164e+01 -8.92538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38541e+04 -1.51632e+04 -1.23198e+05 3.05198e+04 -9.26782e+04 Temperature Pressure (bar) Constr. rmsd 2.98914e+02 -1.56135e+01 1.90762e-04 DD step 234314999 load imb.: force 22.0% Step Time Lambda 234315000 4686300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94585e+03 1.16992e+04 2.46907e+01 1.03685e+02 -8.89345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34479e+04 -1.49758e+04 -1.22585e+05 3.03657e+04 -9.22191e+04 Temperature Pressure (bar) Constr. rmsd 2.97405e+02 4.16501e+01 1.99552e-04 DD step 234319999 load imb.: force 25.0% Step Time Lambda 234320000 4686400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08491e+03 1.18523e+04 1.87077e+01 5.45546e+01 -8.90161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40769e+04 -1.48952e+04 -1.22978e+05 3.10087e+04 -9.19690e+04 Temperature Pressure (bar) Constr. rmsd 3.03702e+02 8.55079e+01 1.83501e-04 DD step 234324999 load imb.: force 21.7% Step Time Lambda 234325000 4686500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17799e+03 1.21388e+04 1.67792e+01 5.37027e+01 -8.97231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41727e+04 -1.52043e+04 -1.23713e+05 3.02218e+04 -9.34911e+04 Temperature Pressure (bar) Constr. rmsd 2.95996e+02 -6.25753e+01 1.81189e-04 DD step 234329999 load imb.: force 21.8% Step Time Lambda 234330000 4686600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04854e+03 1.18903e+04 1.20972e+01 5.09171e+01 -8.92244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42211e+04 -1.51456e+04 -1.23589e+05 3.02524e+04 -9.33368e+04 Temperature Pressure (bar) Constr. rmsd 2.96296e+02 6.13579e+01 1.93163e-04 DD step 234334999 load imb.: force 22.1% Step Time Lambda 234335000 4686700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08501e+03 1.18231e+04 1.34021e+01 7.72514e+01 -8.91522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35435e+04 -1.51410e+04 -1.22838e+05 3.01662e+04 -9.26718e+04 Temperature Pressure (bar) Constr. rmsd 2.95451e+02 -7.89742e+00 1.85648e-04 DD step 234339999 load imb.: force 25.1% Step Time Lambda 234340000 4686800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01821e+03 1.18686e+04 2.42295e+01 5.80769e+01 -8.89652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42583e+04 -1.51175e+04 -1.23372e+05 3.05906e+04 -9.27812e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 -8.14550e+01 1.92221e-04 DD step 234344999 load imb.: force 25.3% Step Time Lambda 234345000 4686900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19151e+03 1.20653e+04 1.49825e+01 5.88125e+01 -8.94389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44241e+04 -1.52427e+04 -1.23775e+05 3.06403e+04 -9.31348e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 -1.49485e+02 1.92990e-04 DD step 234349999 load imb.: force 23.1% Step Time Lambda 234350000 4687000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08108e+03 1.19084e+04 1.51737e+01 6.76538e+01 -8.93969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41882e+04 -1.50137e+04 -1.23527e+05 3.04488e+04 -9.30777e+04 Temperature Pressure (bar) Constr. rmsd 2.98219e+02 -1.07895e+01 2.00881e-04 DD step 234354999 load imb.: force 21.5% Step Time Lambda 234355000 4687100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96071e+03 1.20152e+04 2.30347e+01 5.55582e+01 -8.90611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36536e+04 -1.49197e+04 -1.22580e+05 3.01986e+04 -9.23813e+04 Temperature Pressure (bar) Constr. rmsd 2.95768e+02 -8.68024e+00 1.87801e-04 DD step 234359999 load imb.: force 22.2% Step Time Lambda 234360000 4687200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10684e+03 1.17654e+04 1.19816e+01 5.44964e+01 -8.94827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35632e+04 -1.51033e+04 -1.23211e+05 3.07696e+04 -9.24409e+04 Temperature Pressure (bar) Constr. rmsd 3.01361e+02 -3.65400e+01 1.95424e-04 DD step 234364999 load imb.: force 21.7% Step Time Lambda 234365000 4687300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99924e+03 1.18099e+04 1.22319e+01 6.83742e+01 -8.91759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42818e+04 -1.50050e+04 -1.23573e+05 3.10450e+04 -9.25280e+04 Temperature Pressure (bar) Constr. rmsd 3.04058e+02 5.67995e+01 1.99979e-04 DD step 234369999 load imb.: force 25.3% Step Time Lambda 234370000 4687400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16133e+03 1.18966e+04 8.36841e+00 4.96426e+01 -8.90995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34155e+04 -1.49926e+04 -1.22392e+05 3.07173e+04 -9.16742e+04 Temperature Pressure (bar) Constr. rmsd 3.00849e+02 -4.64963e+01 1.94874e-04 DD step 234374999 load imb.: force 26.3% Step Time Lambda 234375000 4687500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12335e+03 1.17979e+04 1.05050e+01 7.57441e+01 -9.00740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34682e+04 -1.50462e+04 -1.23581e+05 3.08814e+04 -9.26995e+04 Temperature Pressure (bar) Constr. rmsd 3.02456e+02 2.86069e+00 2.02680e-04 DD step 234379999 load imb.: force 23.2% Step Time Lambda 234380000 4687600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99037e+03 1.19797e+04 1.55070e+01 5.49006e+01 -8.90790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40563e+04 -1.51053e+04 -1.23200e+05 3.02968e+04 -9.29033e+04 Temperature Pressure (bar) Constr. rmsd 2.96730e+02 2.88882e+01 1.94212e-04 DD step 234384999 load imb.: force 23.2% Step Time Lambda 234385000 4687700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08915e+03 1.20281e+04 1.58718e+01 7.38511e+01 -8.96198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36124e+04 -1.50836e+04 -1.23109e+05 3.08709e+04 -9.22379e+04 Temperature Pressure (bar) Constr. rmsd 3.02353e+02 -1.13234e+02 2.02472e-04 DD step 234389999 load imb.: force 24.0% Step Time Lambda 234390000 4687800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08807e+03 1.18933e+04 1.38672e+01 7.80952e+01 -8.89054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42274e+04 -1.50527e+04 -1.23112e+05 3.06502e+04 -9.24620e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 -1.17267e+01 1.97430e-04 DD step 234394999 load imb.: force 21.3% Step Time Lambda 234395000 4687900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94683e+03 1.19110e+04 1.70899e+01 7.11882e+01 -8.89228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37437e+04 -1.50117e+04 -1.22732e+05 3.10103e+04 -9.17219e+04 Temperature Pressure (bar) Constr. rmsd 3.03718e+02 9.58536e+01 2.03787e-04 DD step 234399999 load imb.: force 24.8% Step Time Lambda 234400000 4688000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88636e+03 1.17512e+04 2.47307e+01 6.46278e+01 -8.94766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40783e+04 -1.50656e+04 -1.23894e+05 3.03489e+04 -9.35447e+04 Temperature Pressure (bar) Constr. rmsd 2.97240e+02 -5.92840e+01 1.93029e-04 DD step 234404999 load imb.: force 22.8% Step Time Lambda 234405000 4688100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09308e+03 1.18385e+04 1.08338e+01 6.45012e+01 -8.93764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35713e+04 -1.50943e+04 -1.23035e+05 3.03764e+04 -9.26587e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 6.68062e+01 1.93906e-04 DD step 234409999 load imb.: force 24.6% Step Time Lambda 234410000 4688200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95708e+03 1.19832e+04 2.53988e+01 6.64657e+01 -8.91873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38237e+04 -1.51483e+04 -1.23127e+05 3.04227e+04 -9.27045e+04 Temperature Pressure (bar) Constr. rmsd 2.97963e+02 -6.65207e+01 1.93856e-04 DD step 234414999 load imb.: force 26.3% Step Time Lambda 234415000 4688300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02868e+03 1.17506e+04 1.35752e+01 4.93827e+01 -8.93971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35276e+04 -1.48580e+04 -1.22940e+05 3.10667e+04 -9.18738e+04 Temperature Pressure (bar) Constr. rmsd 3.04271e+02 -3.72429e+01 1.95231e-04 DD step 234419999 load imb.: force 24.7% Step Time Lambda 234420000 4688400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93114e+03 1.18005e+04 1.60834e+01 5.69116e+01 -8.92425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37569e+04 -1.51143e+04 -1.23309e+05 3.01707e+04 -9.31384e+04 Temperature Pressure (bar) Constr. rmsd 2.95495e+02 2.01416e+01 1.86610e-04 DD step 234424999 load imb.: force 25.7% Step Time Lambda 234425000 4688500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86377e+03 1.20210e+04 2.12147e+01 6.39961e+01 -8.93933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41899e+04 -1.49795e+04 -1.23593e+05 3.07329e+04 -9.28598e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 3.00192e+01 1.91270e-04 DD step 234429999 load imb.: force 21.4% Step Time Lambda 234430000 4688600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82597e+03 1.18383e+04 1.32439e+01 5.83757e+01 -8.87055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37138e+04 -1.48889e+04 -1.22572e+05 3.09750e+04 -9.15973e+04 Temperature Pressure (bar) Constr. rmsd 3.03373e+02 5.29124e+00 2.05145e-04 DD step 234434999 load imb.: force 22.4% Step Time Lambda 234435000 4688700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02233e+03 1.18380e+04 1.04682e+01 5.68279e+01 -8.88959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39135e+04 -1.51111e+04 -1.22993e+05 3.04615e+04 -9.25313e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 -1.14688e+02 1.92885e-04 DD step 234439999 load imb.: force 19.7% Step Time Lambda 234440000 4688800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07881e+03 1.18819e+04 2.22907e+01 7.78673e+01 -8.94897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39820e+04 -1.50807e+04 -1.23491e+05 3.05475e+04 -9.29440e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 7.36571e+01 2.05605e-04 DD step 234444999 load imb.: force 23.9% Step Time Lambda 234445000 4688900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01681e+03 1.17315e+04 1.32022e+01 5.98339e+01 -8.95058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34089e+04 -1.49037e+04 -1.22997e+05 3.05376e+04 -9.24594e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 -2.11276e+01 2.06430e-04 DD step 234449999 load imb.: force 23.6% Step Time Lambda 234450000 4689000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16692e+03 1.16357e+04 1.31539e+01 6.39509e+01 -8.92424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35310e+04 -1.49694e+04 -1.22863e+05 3.04704e+04 -9.23927e+04 Temperature Pressure (bar) Constr. rmsd 2.98430e+02 -5.66804e+00 2.08619e-04 DD step 234454999 load imb.: force 22.9% Step Time Lambda 234455000 4689100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20918e+03 1.17766e+04 1.36084e+01 5.10256e+01 -8.92812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37751e+04 -1.49956e+04 -1.23001e+05 3.06061e+04 -9.23954e+04 Temperature Pressure (bar) Constr. rmsd 2.99759e+02 -5.18243e+00 1.94168e-04 DD step 234459999 load imb.: force 20.8% Step Time Lambda 234460000 4689200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98069e+03 1.20421e+04 1.63592e+01 7.10710e+01 -8.86568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43861e+04 -1.51433e+04 -1.23076e+05 3.04152e+04 -9.26608e+04 Temperature Pressure (bar) Constr. rmsd 2.97890e+02 9.89961e+00 2.12501e-04 DD step 234464999 load imb.: force 24.2% Step Time Lambda 234465000 4689300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98548e+03 1.17880e+04 1.44852e+01 5.69869e+01 -8.95231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40646e+04 -1.50933e+04 -1.23836e+05 3.05126e+04 -9.33234e+04 Temperature Pressure (bar) Constr. rmsd 2.98844e+02 -6.13697e+01 1.97121e-04 DD step 234469999 load imb.: force 22.3% Step Time Lambda 234470000 4689400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00280e+03 1.18601e+04 7.75909e+00 7.07020e+01 -8.94706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37328e+04 -1.49627e+04 -1.23225e+05 3.08895e+04 -9.23352e+04 Temperature Pressure (bar) Constr. rmsd 3.02535e+02 -1.39488e+01 1.96393e-04 DD step 234474999 load imb.: force 23.8% Step Time Lambda 234475000 4689500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11394e+03 1.17993e+04 1.27011e+01 8.50641e+01 -8.98034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41649e+04 -1.50053e+04 -1.23963e+05 3.08310e+04 -9.31316e+04 Temperature Pressure (bar) Constr. rmsd 3.01962e+02 6.24409e+01 2.00465e-04 DD step 234479999 load imb.: force 22.6% Step Time Lambda 234480000 4689600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10878e+03 1.20863e+04 2.22874e+01 5.53181e+01 -8.99024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42897e+04 -1.50261e+04 -1.23945e+05 3.10224e+04 -9.29230e+04 Temperature Pressure (bar) Constr. rmsd 3.03836e+02 1.99038e+01 2.01734e-04 DD step 234484999 load imb.: force 22.8% Step Time Lambda 234485000 4689700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23595e+03 1.19345e+04 1.86347e+01 5.78645e+01 -8.96421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34351e+04 -1.49716e+04 -1.22802e+05 3.02494e+04 -9.25524e+04 Temperature Pressure (bar) Constr. rmsd 2.96266e+02 -2.23828e+01 2.00943e-04 DD step 234489999 load imb.: force 26.0% Step Time Lambda 234490000 4689800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02344e+03 1.18582e+04 1.33650e+01 6.80108e+01 -8.94675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37314e+04 -1.48523e+04 -1.23088e+05 3.02981e+04 -9.27902e+04 Temperature Pressure (bar) Constr. rmsd 2.96743e+02 -9.39232e+00 1.97519e-04 DD step 234494999 load imb.: force 23.1% Step Time Lambda 234495000 4689900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02631e+03 1.18736e+04 1.95174e+01 5.29741e+01 -8.90987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39662e+04 -1.49418e+04 -1.23034e+05 3.04123e+04 -9.26221e+04 Temperature Pressure (bar) Constr. rmsd 2.97861e+02 1.08568e+02 1.99185e-04 DD step 234499999 load imb.: force 21.9% Step Time Lambda 234500000 4690000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87876e+03 1.20060e+04 1.26436e+01 5.16079e+01 -8.89168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39067e+04 -1.49920e+04 -1.22867e+05 3.07304e+04 -9.21361e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 3.32236e+01 1.99449e-04 DD step 234504999 load imb.: force 27.2% Step Time Lambda 234505000 4690100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05713e+03 1.19357e+04 1.77098e+01 6.32091e+01 -8.92932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33511e+04 -1.50190e+04 -1.22590e+05 3.05722e+04 -9.20174e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 5.11333e+01 1.91342e-04 DD step 234509999 load imb.: force 24.8% Step Time Lambda 234510000 4690200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05250e+03 1.18495e+04 7.64984e+00 6.65339e+01 -8.90400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38677e+04 -1.50025e+04 -1.22934e+05 3.05296e+04 -9.24043e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 5.43983e+00 2.02667e-04 DD step 234514999 load imb.: force 23.7% Step Time Lambda 234515000 4690300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06473e+03 1.18521e+04 1.88607e+01 7.18768e+01 -8.89941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38919e+04 -1.49482e+04 -1.22827e+05 3.07614e+04 -9.20652e+04 Temperature Pressure (bar) Constr. rmsd 3.01281e+02 1.24696e+02 2.05396e-04 DD step 234519999 load imb.: force 25.7% Step Time Lambda 234520000 4690400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90942e+03 1.20858e+04 2.47635e+01 5.23058e+01 -8.91697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38124e+04 -1.50956e+04 -1.23005e+05 3.10725e+04 -9.19328e+04 Temperature Pressure (bar) Constr. rmsd 3.04327e+02 8.43628e+00 2.02982e-04 DD step 234524999 load imb.: force 23.5% Step Time Lambda 234525000 4690500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03084e+03 1.19080e+04 3.01196e+01 5.70978e+01 -8.90595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33286e+04 -1.49733e+04 -1.22335e+05 3.11115e+04 -9.12238e+04 Temperature Pressure (bar) Constr. rmsd 3.04710e+02 -1.30629e+01 1.98738e-04 DD step 234529999 load imb.: force 21.7% Step Time Lambda 234530000 4690600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01723e+03 1.19845e+04 3.28690e+01 4.89485e+01 -8.91240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38124e+04 -1.49548e+04 -1.22808e+05 3.09568e+04 -9.18508e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 7.00689e+01 1.91786e-04 DD step 234534999 load imb.: force 19.7% Step Time Lambda 234535000 4690700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26923e+03 1.18586e+04 1.46919e+01 6.98450e+01 -8.92088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38884e+04 -1.52567e+04 -1.23142e+05 3.06576e+04 -9.24839e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 -3.12652e+01 1.92005e-04 DD step 234539999 load imb.: force 27.5% Step Time Lambda 234540000 4690800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90554e+03 1.16315e+04 1.84557e+01 5.81989e+01 -8.94329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37619e+04 -1.48782e+04 -1.23459e+05 3.02085e+04 -9.32508e+04 Temperature Pressure (bar) Constr. rmsd 2.95865e+02 3.57077e+01 1.85585e-04 DD step 234544999 load imb.: force 22.3% Step Time Lambda 234545000 4690900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87029e+03 1.18561e+04 2.81632e+01 6.40608e+01 -8.96379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37002e+04 -1.49820e+04 -1.23501e+05 3.03368e+04 -9.31647e+04 Temperature Pressure (bar) Constr. rmsd 2.97122e+02 3.51482e+01 1.90154e-04 DD step 234549999 load imb.: force 22.6% Step Time Lambda 234550000 4691000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08061e+03 1.18679e+04 2.01902e+01 4.89282e+01 -8.92457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38622e+04 -1.49353e+04 -1.23026e+05 3.07903e+04 -9.22352e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 8.25970e+01 2.00170e-04 DD step 234554999 load imb.: force 22.9% Step Time Lambda 234555000 4691100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05958e+03 1.18393e+04 1.88651e+01 7.48374e+01 -8.92070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38949e+04 -1.49363e+04 -1.23046e+05 3.04118e+04 -9.26337e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 1.24736e+02 1.95036e-04 DD step 234559999 load imb.: force 22.4% Step Time Lambda 234560000 4691200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20313e+03 1.20351e+04 2.51521e+01 4.71913e+01 -8.94170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39405e+04 -1.52804e+04 -1.23327e+05 3.07331e+04 -9.25942e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 4.14925e+01 1.92138e-04 DD step 234564999 load imb.: force 24.4% Step Time Lambda 234565000 4691300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23378e+03 1.17790e+04 2.08996e+01 4.67617e+01 -8.94124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39051e+04 -1.49559e+04 -1.23193e+05 3.05232e+04 -9.26698e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 1.62609e+01 1.90681e-04 DD step 234569999 load imb.: force 19.0% Step Time Lambda 234570000 4691400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96355e+03 1.19398e+04 1.37445e+01 7.53930e+01 -8.95113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39522e+04 -1.49626e+04 -1.23434e+05 3.05534e+04 -9.28803e+04 Temperature Pressure (bar) Constr. rmsd 2.99243e+02 2.73799e+01 2.02019e-04 DD step 234574999 load imb.: force 21.1% Step Time Lambda 234575000 4691500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97403e+03 1.18657e+04 2.94296e+01 6.18838e+01 -8.90886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39142e+04 -1.49973e+04 -1.23069e+05 3.04501e+04 -9.26189e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 -6.47191e+01 1.93367e-04 DD step 234579999 load imb.: force 20.0% Step Time Lambda 234580000 4691600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06880e+03 1.17818e+04 2.22936e+01 4.04601e+01 -8.93389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33568e+04 -1.48054e+04 -1.22588e+05 3.02912e+04 -9.22965e+04 Temperature Pressure (bar) Constr. rmsd 2.96675e+02 4.06511e+01 1.92761e-04 DD step 234584999 load imb.: force 21.7% Step Time Lambda 234585000 4691700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04193e+03 1.19060e+04 1.92958e+01 6.68608e+01 -8.89981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40469e+04 -1.51469e+04 -1.23158e+05 3.10338e+04 -9.21240e+04 Temperature Pressure (bar) Constr. rmsd 3.03948e+02 3.45259e+01 2.02274e-04 DD step 234589999 load imb.: force 22.9% Step Time Lambda 234590000 4691800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86376e+03 1.19608e+04 8.98310e+00 1.14277e+02 -8.88641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37462e+04 -1.49735e+04 -1.22636e+05 3.03248e+04 -9.23112e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 7.74576e+00 1.89767e-04 DD step 234594999 load imb.: force 24.8% Step Time Lambda 234595000 4691900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02194e+03 1.19379e+04 1.66977e+01 6.14186e+01 -8.90850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43326e+04 -1.50597e+04 -1.23439e+05 3.05138e+04 -9.29256e+04 Temperature Pressure (bar) Constr. rmsd 2.98855e+02 5.96487e+01 1.92514e-04 DD step 234599999 load imb.: force 21.6% Step Time Lambda 234600000 4692000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06630e+03 1.18939e+04 2.55931e+01 7.38361e+01 -8.90644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33539e+04 -1.50297e+04 -1.22388e+05 3.07694e+04 -9.16190e+04 Temperature Pressure (bar) Constr. rmsd 3.01359e+02 -2.07284e+01 2.01370e-04 DD step 234604999 load imb.: force 20.1% Step Time Lambda 234605000 4692100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92956e+03 1.18920e+04 1.14925e+01 6.71108e+01 -8.92197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39664e+04 -1.49344e+04 -1.23220e+05 3.06999e+04 -9.25205e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 1.26199e+01 2.07316e-04 DD step 234609999 load imb.: force 23.9% Step Time Lambda 234610000 4692200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93799e+03 1.18615e+04 7.53923e+00 6.95946e+01 -8.90980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37339e+04 -1.48658e+04 -1.22821e+05 3.03689e+04 -9.24523e+04 Temperature Pressure (bar) Constr. rmsd 2.97436e+02 -1.11244e+01 1.85689e-04 DD step 234614999 load imb.: force 23.4% Step Time Lambda 234615000 4692300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77270e+03 1.19214e+04 1.85963e+01 6.95108e+01 -8.92470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41044e+04 -1.48961e+04 -1.23465e+05 3.06503e+04 -9.28150e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 5.81277e+01 1.94386e-04 DD step 234619999 load imb.: force 21.3% Step Time Lambda 234620000 4692400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22099e+03 1.19407e+04 1.56155e+01 4.90212e+01 -8.90702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41789e+04 -1.50811e+04 -1.23104e+05 3.03058e+04 -9.27980e+04 Temperature Pressure (bar) Constr. rmsd 2.96818e+02 7.66312e+01 1.87371e-04 DD step 234624999 load imb.: force 25.8% Step Time Lambda 234625000 4692500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13546e+03 1.17847e+04 8.45052e+00 6.21950e+01 -8.91887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39092e+04 -1.50928e+04 -1.23200e+05 3.06362e+04 -9.25637e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 1.50930e+01 1.99463e-04 DD step 234629999 load imb.: force 23.6% Step Time Lambda 234630000 4692600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98350e+03 1.19135e+04 1.68574e+01 6.31388e+01 -8.95056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39056e+04 -1.49816e+04 -1.23416e+05 3.03688e+04 -9.30469e+04 Temperature Pressure (bar) Constr. rmsd 2.97436e+02 -2.65317e+01 1.85499e-04 DD step 234634999 load imb.: force 23.2% Step Time Lambda 234635000 4692700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89633e+03 1.20039e+04 2.29435e+01 5.37038e+01 -8.93719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.50591e+04 -1.23387e+05 3.02773e+04 -9.31102e+04 Temperature Pressure (bar) Constr. rmsd 2.96539e+02 -6.42034e+01 1.88496e-04 DD step 234639999 load imb.: force 22.6% Step Time Lambda 234640000 4692800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08119e+03 1.17194e+04 3.35836e+01 5.13510e+01 -8.86664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38055e+04 -1.49096e+04 -1.22496e+05 3.07684e+04 -9.17277e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 1.36662e+02 2.02287e-04 DD step 234644999 load imb.: force 25.8% Step Time Lambda 234645000 4692900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17568e+03 1.20282e+04 2.13751e+01 7.66628e+01 -8.92863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41105e+04 -1.51782e+04 -1.23273e+05 3.08486e+04 -9.24245e+04 Temperature Pressure (bar) Constr. rmsd 3.02135e+02 2.68791e+00 1.97299e-04 DD step 234649999 load imb.: force 21.7% Step Time Lambda 234650000 4693000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10160e+03 1.19329e+04 2.01629e+01 5.39225e+01 -8.88285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41093e+04 -1.51665e+04 -1.22996e+05 3.10433e+04 -9.19525e+04 Temperature Pressure (bar) Constr. rmsd 3.04041e+02 -2.97217e+00 2.11092e-04 DD step 234654999 load imb.: force 23.2% Step Time Lambda 234655000 4693100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13349e+03 1.19086e+04 2.48446e+01 5.85283e+01 -8.95015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33397e+04 -1.50212e+04 -1.22737e+05 3.05554e+04 -9.21815e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 -8.31400e+01 1.99271e-04 DD step 234659999 load imb.: force 24.9% Step Time Lambda 234660000 4693200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10998e+03 1.17467e+04 1.76160e+01 7.98129e+01 -8.90076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41043e+04 -1.49260e+04 -1.23084e+05 3.09330e+04 -9.21508e+04 Temperature Pressure (bar) Constr. rmsd 3.02961e+02 2.38051e+00 2.13031e-04 DD step 234664999 load imb.: force 25.7% Step Time Lambda 234665000 4693300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96187e+03 1.19544e+04 1.38220e+01 6.71203e+01 -8.90856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41624e+04 -1.51485e+04 -1.23399e+05 3.12422e+04 -9.21570e+04 Temperature Pressure (bar) Constr. rmsd 3.05990e+02 -5.05883e+01 1.93157e-04 DD step 234669999 load imb.: force 25.2% Step Time Lambda 234670000 4693400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16204e+03 1.17839e+04 1.39492e+01 6.38355e+01 -8.91038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40287e+04 -1.50938e+04 -1.23203e+05 3.01474e+04 -9.30551e+04 Temperature Pressure (bar) Constr. rmsd 2.95267e+02 4.16875e+01 1.96122e-04 DD step 234674999 load imb.: force 21.1% Step Time Lambda 234675000 4693500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89386e+03 1.21051e+04 2.58645e+01 2.42609e+01 -8.88422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47246e+04 -1.50425e+04 -1.23560e+05 2.99935e+04 -9.35667e+04 Temperature Pressure (bar) Constr. rmsd 2.93759e+02 -1.00755e+01 1.90601e-04 DD step 234679999 load imb.: force 23.1% Step Time Lambda 234680000 4693600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98809e+03 1.17878e+04 1.62509e+01 6.98076e+01 -8.92338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42291e+04 -1.50728e+04 -1.23674e+05 3.04116e+04 -9.32621e+04 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 -2.61619e+01 2.02796e-04 DD step 234684999 load imb.: force 21.1% Step Time Lambda 234685000 4693700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01056e+03 1.18367e+04 1.81978e+01 4.88067e+01 -8.85226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38364e+04 -1.50044e+04 -1.22449e+05 3.04968e+04 -9.19524e+04 Temperature Pressure (bar) Constr. rmsd 2.98689e+02 1.76527e+01 1.98136e-04 DD step 234689999 load imb.: force 25.0% Step Time Lambda 234690000 4693800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11565e+03 1.18168e+04 1.04708e+01 4.87417e+01 -8.95685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32993e+04 -1.48728e+04 -1.22749e+05 3.05481e+04 -9.22008e+04 Temperature Pressure (bar) Constr. rmsd 2.99191e+02 6.43060e+01 2.02267e-04 DD step 234694999 load imb.: force 23.2% Step Time Lambda 234695000 4693900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96586e+03 1.18908e+04 2.16704e+01 5.16008e+01 -8.97907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38757e+04 -1.50307e+04 -1.23767e+05 3.03476e+04 -9.34194e+04 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 -5.04977e+01 2.05432e-04 DD step 234699999 load imb.: force 28.1% Step Time Lambda 234700000 4694000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99475e+03 1.18598e+04 7.40497e+00 5.08170e+01 -8.86063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36447e+04 -1.48887e+04 -1.22227e+05 3.03964e+04 -9.18306e+04 Temperature Pressure (bar) Constr. rmsd 2.97706e+02 2.47548e+02 1.93672e-04 DD step 234704999 load imb.: force 23.2% Step Time Lambda 234705000 4694100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16405e+03 1.17725e+04 1.13338e+01 4.90540e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35373e+04 -1.49881e+04 -1.22678e+05 3.07915e+04 -9.18865e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 2.45369e+01 1.99955e-04 DD step 234709999 load imb.: force 24.2% Step Time Lambda 234710000 4694200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95687e+03 1.18864e+04 1.93220e+01 5.82936e+01 -8.92744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43635e+04 -1.49614e+04 -1.23678e+05 3.02543e+04 -9.34241e+04 Temperature Pressure (bar) Constr. rmsd 2.96314e+02 8.83635e+01 1.84058e-04 DD step 234714999 load imb.: force 24.0% Step Time Lambda 234715000 4694300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03609e+03 1.19549e+04 2.64845e+01 4.12566e+01 -8.92530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44555e+04 -1.50682e+04 -1.23718e+05 3.07848e+04 -9.29332e+04 Temperature Pressure (bar) Constr. rmsd 3.01510e+02 6.67156e+00 1.91460e-04 Writing checkpoint, step 234717600 at Thu Apr 9 12:09:43 2015 DD step 234719999 load imb.: force 23.7% Step Time Lambda 234720000 4694400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12740e+03 1.17768e+04 1.24551e+01 5.43788e+01 -8.91558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40373e+04 -1.51456e+04 -1.23368e+05 3.10540e+04 -9.23137e+04 Temperature Pressure (bar) Constr. rmsd 3.04147e+02 9.04331e+01 2.05750e-04 DD step 234724999 load imb.: force 22.4% Step Time Lambda 234725000 4694500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00594e+03 1.17435e+04 1.84697e+01 6.18148e+01 -8.94980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35289e+04 -1.48757e+04 -1.23073e+05 3.03986e+04 -9.26744e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 5.40627e+01 1.88135e-04 DD step 234729999 load imb.: force 25.3% Step Time Lambda 234730000 4694600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08964e+03 1.21201e+04 8.39745e+00 7.61782e+01 -9.00234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44683e+04 -1.50848e+04 -1.24282e+05 3.06290e+04 -9.36530e+04 Temperature Pressure (bar) Constr. rmsd 2.99984e+02 2.69738e+01 1.98904e-04 DD step 234734999 load imb.: force 25.3% Step Time Lambda 234735000 4694700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21927e+03 1.19006e+04 6.92567e+00 7.02036e+01 -8.94612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42674e+04 -1.50439e+04 -1.23575e+05 3.02181e+04 -9.33574e+04 Temperature Pressure (bar) Constr. rmsd 2.95959e+02 1.77613e+01 1.87955e-04 DD step 234739999 load imb.: force 22.3% Step Time Lambda 234740000 4694800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08210e+03 1.19288e+04 8.81943e+00 4.28251e+01 -8.94524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44436e+04 -1.50504e+04 -1.23884e+05 3.10449e+04 -9.28389e+04 Temperature Pressure (bar) Constr. rmsd 3.04057e+02 5.52286e+01 2.04485e-04 DD step 234744999 load imb.: force 26.1% Step Time Lambda 234745000 4694900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19130e+03 1.19228e+04 1.73804e+01 5.59236e+01 -8.93281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40775e+04 -1.50713e+04 -1.23290e+05 3.05615e+04 -9.27280e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 -2.50045e+01 1.99951e-04 DD step 234749999 load imb.: force 20.2% Step Time Lambda 234750000 4695000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16858e+03 1.17472e+04 1.81725e+01 4.32114e+01 -8.93116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34874e+04 -1.50048e+04 -1.22827e+05 3.05125e+04 -9.23141e+04 Temperature Pressure (bar) Constr. rmsd 2.98843e+02 -1.07001e+02 2.06748e-04 DD step 234754999 load imb.: force 23.3% Step Time Lambda 234755000 4695100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00377e+03 1.20372e+04 1.99999e+01 4.82115e+01 -8.96639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40834e+04 -1.51037e+04 -1.23742e+05 3.06329e+04 -9.31091e+04 Temperature Pressure (bar) Constr. rmsd 3.00022e+02 -3.24774e+01 1.96519e-04 DD step 234759999 load imb.: force 21.0% Step Time Lambda 234760000 4695200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03416e+03 1.18634e+04 1.37543e+01 5.95780e+01 -8.92456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40079e+04 -1.50465e+04 -1.23329e+05 3.07645e+04 -9.25646e+04 Temperature Pressure (bar) Constr. rmsd 3.01311e+02 -4.85200e+01 1.98584e-04 DD step 234764999 load imb.: force 20.4% Step Time Lambda 234765000 4695300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88097e+03 1.17494e+04 1.42283e+01 5.13451e+01 -8.92976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35226e+04 -1.49016e+04 -1.23026e+05 3.11252e+04 -9.19006e+04 Temperature Pressure (bar) Constr. rmsd 3.04843e+02 -3.95757e+01 2.09244e-04 DD step 234769999 load imb.: force 20.4% Step Time Lambda 234770000 4695400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29347e+03 1.18342e+04 3.64931e+01 7.58693e+01 -8.93807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37236e+04 -1.51529e+04 -1.23017e+05 3.06757e+04 -9.23416e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 -9.60605e+00 2.01276e-04 DD step 234774999 load imb.: force 25.0% Step Time Lambda 234775000 4695500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05886e+03 1.18095e+04 3.73506e+01 7.24732e+01 -8.91108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40677e+04 -1.49804e+04 -1.23181e+05 3.06043e+04 -9.25764e+04 Temperature Pressure (bar) Constr. rmsd 2.99742e+02 8.54633e+01 1.91676e-04 DD step 234779999 load imb.: force 22.1% Step Time Lambda 234780000 4695600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08257e+03 1.19622e+04 1.44078e+01 4.94244e+01 -8.90765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42196e+04 -1.52873e+04 -1.23475e+05 3.03996e+04 -9.30751e+04 Temperature Pressure (bar) Constr. rmsd 2.97737e+02 -4.34028e+01 1.84304e-04 DD step 234784999 load imb.: force 23.5% Step Time Lambda 234785000 4695700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98520e+03 1.18580e+04 2.22381e+01 6.22843e+01 -8.93989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38897e+04 -1.49292e+04 -1.23290e+05 3.06504e+04 -9.26398e+04 Temperature Pressure (bar) Constr. rmsd 3.00193e+02 -5.64793e+01 2.00274e-04 DD step 234789999 load imb.: force 24.5% Step Time Lambda 234790000 4695800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10597e+03 1.18899e+04 2.66088e+01 6.38129e+01 -8.95258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40159e+04 -1.49794e+04 -1.23435e+05 3.11168e+04 -9.23180e+04 Temperature Pressure (bar) Constr. rmsd 3.04761e+02 6.24841e+01 2.05252e-04 DD step 234794999 load imb.: force 21.4% Step Time Lambda 234795000 4695900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91918e+03 1.20158e+04 1.65783e+01 6.57628e+01 -8.90947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41328e+04 -1.49916e+04 -1.23202e+05 3.09320e+04 -9.22698e+04 Temperature Pressure (bar) Constr. rmsd 3.02952e+02 4.25853e+01 2.03058e-04 DD step 234799999 load imb.: force 20.4% Step Time Lambda 234800000 4696000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21705e+03 1.17359e+04 2.91482e+01 9.85518e+01 -8.90169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36539e+04 -1.50495e+04 -1.22640e+05 3.05801e+04 -9.20595e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 8.07037e+01 1.96903e-04 DD step 234804999 load imb.: force 26.1% Step Time Lambda 234805000 4696100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06997e+03 1.19495e+04 2.41620e+01 5.38229e+01 -8.95234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37400e+04 -1.50739e+04 -1.23240e+05 3.09138e+04 -9.23261e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 -3.39344e+01 1.96527e-04 DD step 234809999 load imb.: force 22.7% Step Time Lambda 234810000 4696200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12090e+03 1.18078e+04 1.77375e+01 6.06139e+01 -8.88219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41772e+04 -1.51162e+04 -1.23108e+05 3.01409e+04 -9.29673e+04 Temperature Pressure (bar) Constr. rmsd 2.95203e+02 1.03099e+02 1.97658e-04 DD step 234814999 load imb.: force 27.9% Step Time Lambda 234815000 4696300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93439e+03 1.20679e+04 1.78241e+01 3.60350e+01 -8.89950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36126e+04 -1.51346e+04 -1.22686e+05 3.02186e+04 -9.24675e+04 Temperature Pressure (bar) Constr. rmsd 2.95964e+02 -3.79701e+01 1.88024e-04 DD step 234819999 load imb.: force 23.5% Step Time Lambda 234820000 4696400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97436e+03 1.19951e+04 9.38214e+00 5.54337e+01 -8.92952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37206e+04 -1.50723e+04 -1.23054e+05 3.04263e+04 -9.26274e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 -7.55949e+00 1.88252e-04 DD step 234824999 load imb.: force 24.0% Step Time Lambda 234825000 4696500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99670e+03 1.18538e+04 1.59257e+01 5.76583e+01 -8.93266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39501e+04 -1.49119e+04 -1.23265e+05 3.05555e+04 -9.27090e+04 Temperature Pressure (bar) Constr. rmsd 2.99264e+02 6.24597e+01 2.00354e-04 DD step 234829999 load imb.: force 25.4% Step Time Lambda 234830000 4696600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05966e+03 1.17594e+04 2.17403e+01 7.13459e+01 -8.96765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39881e+04 -1.50791e+04 -1.23832e+05 3.09513e+04 -9.28803e+04 Temperature Pressure (bar) Constr. rmsd 3.03140e+02 1.08405e+02 2.00757e-04 DD step 234834999 load imb.: force 25.8% Step Time Lambda 234835000 4696700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05822e+03 1.17831e+04 1.51699e+01 4.76059e+01 -8.92262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37433e+04 -1.49862e+04 -1.23052e+05 3.06333e+04 -9.24184e+04 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 -3.46630e+01 2.02167e-04 DD step 234839999 load imb.: force 23.5% Step Time Lambda 234840000 4696800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96905e+03 1.18945e+04 2.26434e+01 5.90938e+01 -8.91535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42470e+04 -1.50326e+04 -1.23488e+05 3.07242e+04 -9.27636e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 4.72709e+01 1.91380e-04 DD step 234844999 load imb.: force 21.0% Step Time Lambda 234845000 4696900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98745e+03 1.18425e+04 2.49087e+01 7.01305e+01 -8.94851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44632e+04 -1.50982e+04 -1.24121e+05 3.07953e+04 -9.33262e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 4.80279e+01 1.99490e-04 DD step 234849999 load imb.: force 22.2% Step Time Lambda 234850000 4697000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12186e+03 1.18829e+04 1.00966e+01 5.99910e+01 -8.93277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36876e+04 -1.50203e+04 -1.22961e+05 3.05965e+04 -9.23642e+04 Temperature Pressure (bar) Constr. rmsd 2.99665e+02 2.73943e+01 1.90360e-04 DD step 234854999 load imb.: force 24.8% Step Time Lambda 234855000 4697100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10008e+03 1.18439e+04 2.14736e+01 5.54179e+01 -8.97993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39415e+04 -1.50856e+04 -1.23805e+05 3.04508e+04 -9.33547e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 5.51186e+00 2.03950e-04 DD step 234859999 load imb.: force 19.1% Step Time Lambda 234860000 4697200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24000e+03 1.19179e+04 1.44987e+01 5.26731e+01 -8.93147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36266e+04 -1.50694e+04 -1.22786e+05 3.08654e+04 -9.19201e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 -4.31513e+01 2.05976e-04 DD step 234864999 load imb.: force 27.0% Step Time Lambda 234865000 4697300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97585e+03 1.17842e+04 2.95199e+01 5.72703e+01 -8.92690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39832e+04 -1.48510e+04 -1.23256e+05 3.06720e+04 -9.25845e+04 Temperature Pressure (bar) Constr. rmsd 3.00405e+02 5.16320e+01 2.00425e-04 DD step 234869999 load imb.: force 27.9% Step Time Lambda 234870000 4697400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89141e+03 1.20051e+04 1.62364e+01 7.42679e+01 -8.88660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36735e+04 -1.50240e+04 -1.22576e+05 3.07195e+04 -9.18569e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -8.25641e+00 1.96997e-04 DD step 234874999 load imb.: force 23.3% Step Time Lambda 234875000 4697500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86191e+03 1.16827e+04 1.23192e+01 5.85711e+01 -8.86956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39483e+04 -1.48817e+04 -1.22910e+05 3.07663e+04 -9.21438e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 3.31081e+00 2.00682e-04 DD step 234879999 load imb.: force 21.7% Step Time Lambda 234880000 4697600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28735e+03 1.18714e+04 1.95895e+01 7.12676e+01 -8.97986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39419e+04 -1.51851e+04 -1.23676e+05 3.05997e+04 -9.30763e+04 Temperature Pressure (bar) Constr. rmsd 2.99697e+02 1.00078e+02 1.95326e-04 DD step 234884999 load imb.: force 22.2% Step Time Lambda 234885000 4697700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08572e+03 1.16372e+04 2.75889e+01 6.27587e+01 -8.92161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38148e+04 -1.49810e+04 -1.23199e+05 3.10429e+04 -9.21557e+04 Temperature Pressure (bar) Constr. rmsd 3.04037e+02 -8.02754e+01 1.93733e-04 DD step 234889999 load imb.: force 21.7% Step Time Lambda 234890000 4697800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94909e+03 1.18390e+04 7.02243e+00 7.36091e+01 -8.97354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38224e+04 -1.49103e+04 -1.23599e+05 3.03896e+04 -9.32098e+04 Temperature Pressure (bar) Constr. rmsd 2.97639e+02 9.65588e-01 1.82093e-04 DD step 234894999 load imb.: force 22.5% Step Time Lambda 234895000 4697900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04884e+03 1.18706e+04 6.85470e+00 5.14198e+01 -8.89521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35144e+04 -1.50075e+04 -1.22496e+05 3.04114e+04 -9.20850e+04 Temperature Pressure (bar) Constr. rmsd 2.97853e+02 6.54056e+01 1.91988e-04 DD step 234899999 load imb.: force 19.9% Step Time Lambda 234900000 4698000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04472e+03 1.17044e+04 3.47183e+01 4.03228e+01 -8.92250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40396e+04 -1.48808e+04 -1.23321e+05 3.09181e+04 -9.24031e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 2.85531e+01 1.96894e-04 DD step 234904999 load imb.: force 21.3% Step Time Lambda 234905000 4698100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12871e+03 1.18302e+04 1.17764e+01 4.77670e+01 -8.92528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.49685e+04 -1.23252e+05 3.04459e+04 -9.28065e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 6.29248e+01 1.96053e-04 DD step 234909999 load imb.: force 21.0% Step Time Lambda 234910000 4698200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27354e+03 1.17955e+04 2.31530e+01 6.17755e+01 -8.96011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38095e+04 -1.50340e+04 -1.23291e+05 3.07173e+04 -9.25734e+04 Temperature Pressure (bar) Constr. rmsd 3.00848e+02 2.27221e+01 2.02699e-04 DD step 234914999 load imb.: force 21.1% Step Time Lambda 234915000 4698300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94897e+03 1.19013e+04 1.92596e+01 5.67862e+01 -8.88721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.51080e+04 -1.23421e+05 3.06969e+04 -9.27241e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 1.99608e+01 1.99779e-04 DD step 234919999 load imb.: force 26.8% Step Time Lambda 234920000 4698400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37943e+03 1.20632e+04 1.01995e+01 5.09360e+01 -8.94492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39175e+04 -1.52206e+04 -1.23084e+05 3.07296e+04 -9.23540e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 1.81762e+01 2.00671e-04 DD step 234924999 load imb.: force 24.9% Step Time Lambda 234925000 4698500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05267e+03 1.18495e+04 1.23719e+01 7.16912e+01 -8.93880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36367e+04 -1.48750e+04 -1.22913e+05 3.06282e+04 -9.22852e+04 Temperature Pressure (bar) Constr. rmsd 2.99976e+02 3.10802e+01 2.00673e-04 DD step 234929999 load imb.: force 24.5% Step Time Lambda 234930000 4698600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15930e+03 1.17866e+04 1.02642e+01 7.56265e+01 -8.93424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33674e+04 -1.48465e+04 -1.22525e+05 3.06715e+04 -9.18530e+04 Temperature Pressure (bar) Constr. rmsd 3.00400e+02 -7.75514e+01 2.01495e-04 DD step 234934999 load imb.: force 23.5% Step Time Lambda 234935000 4698700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06324e+03 1.19443e+04 1.14204e+01 4.92376e+01 -8.92681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37965e+04 -1.50647e+04 -1.23061e+05 3.04806e+04 -9.25806e+04 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 -9.95491e+01 1.87923e-04 DD step 234939999 load imb.: force 22.7% Step Time Lambda 234940000 4698800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99033e+03 1.19026e+04 1.98531e+01 6.82886e+01 -8.95372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40832e+04 -1.50815e+04 -1.23721e+05 3.04737e+04 -9.32471e+04 Temperature Pressure (bar) Constr. rmsd 2.98462e+02 3.80862e+01 1.97095e-04 DD step 234944999 load imb.: force 24.7% Step Time Lambda 234945000 4698900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89493e+03 1.19436e+04 2.20034e+01 5.40003e+01 -8.90343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39094e+04 -1.48955e+04 -1.22925e+05 3.10849e+04 -9.18397e+04 Temperature Pressure (bar) Constr. rmsd 3.04449e+02 4.93542e+00 1.91789e-04 DD step 234949999 load imb.: force 23.6% Step Time Lambda 234950000 4699000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92001e+03 1.18645e+04 1.51006e+01 6.09969e+01 -8.89509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42179e+04 -1.50193e+04 -1.23328e+05 3.05674e+04 -9.27601e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 1.96274e+01 2.06495e-04 DD step 234954999 load imb.: force 22.8% Step Time Lambda 234955000 4699100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09612e+03 1.19692e+04 1.64331e+01 5.89447e+01 -8.93121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38831e+04 -1.51294e+04 -1.23184e+05 3.07166e+04 -9.24674e+04 Temperature Pressure (bar) Constr. rmsd 3.00842e+02 -7.09243e+01 2.15013e-04 DD step 234959999 load imb.: force 20.7% Step Time Lambda 234960000 4699200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31700e+03 1.18600e+04 1.34547e+01 6.65985e+01 -8.92509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35391e+04 -1.52880e+04 -1.22821e+05 3.10210e+04 -9.17999e+04 Temperature Pressure (bar) Constr. rmsd 3.03823e+02 -8.32707e+01 1.92389e-04 DD step 234964999 load imb.: force 21.2% Step Time Lambda 234965000 4699300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03968e+03 1.18342e+04 1.44527e+01 6.04071e+01 -8.93997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44651e+04 -1.49567e+04 -1.23873e+05 3.01239e+04 -9.37487e+04 Temperature Pressure (bar) Constr. rmsd 2.95037e+02 -9.85949e+01 1.90766e-04 DD step 234969999 load imb.: force 20.7% Step Time Lambda 234970000 4699400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99598e+03 1.19025e+04 1.69316e+01 5.42850e+01 -8.90355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44391e+04 -1.50755e+04 -1.23580e+05 3.08609e+04 -9.27194e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 -6.44604e+01 1.99510e-04 DD step 234974999 load imb.: force 20.9% Step Time Lambda 234975000 4699500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02547e+03 1.17491e+04 1.15679e+01 7.24777e+01 -9.00514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36207e+04 -1.49743e+04 -1.23788e+05 3.13786e+04 -9.24091e+04 Temperature Pressure (bar) Constr. rmsd 3.07326e+02 3.36253e+01 2.06664e-04 DD step 234979999 load imb.: force 21.0% Step Time Lambda 234980000 4699600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94346e+03 1.19514e+04 1.89769e+01 6.42294e+01 -8.88828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39497e+04 -1.50965e+04 -1.22951e+05 3.11902e+04 -9.17608e+04 Temperature Pressure (bar) Constr. rmsd 3.05481e+02 4.92903e+01 1.92416e-04 DD step 234984999 load imb.: force 23.4% Step Time Lambda 234985000 4699700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19546e+03 1.18937e+04 1.96983e+01 5.83660e+01 -8.94071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43250e+04 -1.51699e+04 -1.23735e+05 3.10441e+04 -9.26908e+04 Temperature Pressure (bar) Constr. rmsd 3.04050e+02 -3.85835e+01 1.95063e-04 DD step 234989999 load imb.: force 22.5% Step Time Lambda 234990000 4699800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95392e+03 1.21584e+04 2.51134e+01 6.02744e+01 -8.91886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42490e+04 -1.50457e+04 -1.23286e+05 3.05863e+04 -9.26994e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 4.32337e+01 1.96477e-04 DD step 234994999 load imb.: force 27.2% Step Time Lambda 234995000 4699900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28181e+03 1.19163e+04 3.15075e+01 6.46062e+01 -8.91852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38592e+04 -1.51428e+04 -1.22893e+05 3.01909e+04 -9.27021e+04 Temperature Pressure (bar) Constr. rmsd 2.95693e+02 6.94630e+01 1.88506e-04 DD step 234999999 load imb.: force 24.4% Step Time Lambda 235000000 4700000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23553e+03 1.19011e+04 9.59382e+00 6.67510e+01 -8.92516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38300e+04 -1.50034e+04 -1.22872e+05 3.06261e+04 -9.22459e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -3.46308e+01 1.98214e-04 DD step 235004999 load imb.: force 23.4% Step Time Lambda 235005000 4700100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82004e+03 1.19512e+04 2.47421e+01 8.06013e+01 -8.89933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33644e+04 -1.48899e+04 -1.22371e+05 3.02929e+04 -9.20781e+04 Temperature Pressure (bar) Constr. rmsd 2.96692e+02 5.76078e+01 1.91952e-04 DD step 235009999 load imb.: force 23.7% Step Time Lambda 235010000 4700200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92584e+03 1.19152e+04 1.40025e+01 6.41067e+01 -8.94324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36800e+04 -1.49355e+04 -1.23129e+05 3.06377e+04 -9.24910e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 1.15776e+01 2.13283e-04 DD step 235014999 load imb.: force 22.1% Step Time Lambda 235015000 4700300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90798e+03 1.18567e+04 1.51284e+01 6.96218e+01 -8.89733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38333e+04 -1.49495e+04 -1.22907e+05 3.02295e+04 -9.26772e+04 Temperature Pressure (bar) Constr. rmsd 2.96071e+02 -1.60982e+02 1.83534e-04 DD step 235019999 load imb.: force 19.2% Step Time Lambda 235020000 4700400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28911e+03 1.18469e+04 1.01035e+01 7.96755e+01 -8.89114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36456e+04 -1.50104e+04 -1.22342e+05 3.07313e+04 -9.16103e+04 Temperature Pressure (bar) Constr. rmsd 3.00986e+02 2.25759e+01 1.94277e-04 DD step 235024999 load imb.: force 22.1% Step Time Lambda 235025000 4700500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21080e+03 1.17977e+04 1.63268e+01 6.00509e+01 -8.91255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36040e+04 -1.50002e+04 -1.22645e+05 3.03642e+04 -9.22805e+04 Temperature Pressure (bar) Constr. rmsd 2.97390e+02 6.59717e+01 1.95065e-04 DD step 235029999 load imb.: force 27.1% Step Time Lambda 235030000 4700600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01001e+03 1.20062e+04 1.07161e+01 5.00082e+01 -8.89855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38235e+04 -1.50381e+04 -1.22770e+05 3.09386e+04 -9.18315e+04 Temperature Pressure (bar) Constr. rmsd 3.03016e+02 -1.22683e+02 2.04044e-04 DD step 235034999 load imb.: force 24.0% Step Time Lambda 235035000 4700700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04306e+03 1.19136e+04 1.29809e+01 5.91316e+01 -8.92595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34537e+04 -1.50580e+04 -1.22742e+05 3.06267e+04 -9.21156e+04 Temperature Pressure (bar) Constr. rmsd 2.99961e+02 -9.95788e+01 2.01175e-04 DD step 235039999 load imb.: force 21.1% Step Time Lambda 235040000 4700800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93955e+03 1.18890e+04 2.76814e+01 4.93900e+01 -8.91162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39309e+04 -1.49845e+04 -1.23126e+05 3.08153e+04 -9.23108e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 -5.14051e+01 1.92576e-04 DD step 235044999 load imb.: force 21.8% Step Time Lambda 235045000 4700900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90879e+03 1.18849e+04 1.28839e+01 5.93817e+01 -8.87692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39485e+04 -1.50465e+04 -1.22898e+05 3.07398e+04 -9.21585e+04 Temperature Pressure (bar) Constr. rmsd 3.01069e+02 8.40514e+01 2.02669e-04 DD step 235049999 load imb.: force 20.8% Step Time Lambda 235050000 4701000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98869e+03 1.18414e+04 1.76307e+01 4.70518e+01 -8.91742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40696e+04 -1.50631e+04 -1.23412e+05 3.06783e+04 -9.27338e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 8.48824e+01 2.02191e-04 DD step 235054999 load imb.: force 22.5% Step Time Lambda 235055000 4701100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99431e+03 1.18286e+04 1.11525e+01 6.70761e+01 -8.97754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37150e+04 -1.49598e+04 -1.23549e+05 3.05069e+04 -9.30422e+04 Temperature Pressure (bar) Constr. rmsd 2.98788e+02 4.07740e+01 1.98619e-04 DD step 235059999 load imb.: force 23.7% Step Time Lambda 235060000 4701200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12277e+03 1.20061e+04 7.79202e+00 6.66615e+01 -8.91798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44275e+04 -1.51842e+04 -1.23588e+05 3.06245e+04 -9.29637e+04 Temperature Pressure (bar) Constr. rmsd 2.99940e+02 -5.42386e+01 2.00114e-04 DD step 235064999 load imb.: force 20.8% Step Time Lambda 235065000 4701300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09721e+03 1.17397e+04 1.44287e+01 6.37255e+01 -8.94139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.48764e+04 -1.23281e+05 3.09980e+04 -9.22833e+04 Temperature Pressure (bar) Constr. rmsd 3.03597e+02 3.39864e+01 1.96322e-04 DD step 235069999 load imb.: force 24.4% Step Time Lambda 235070000 4701400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15184e+03 1.17989e+04 1.78918e+01 6.55809e+01 -8.89868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36614e+04 -1.50249e+04 -1.22639e+05 3.06004e+04 -9.20385e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -7.88381e+01 1.98778e-04 DD step 235074999 load imb.: force 26.3% Step Time Lambda 235075000 4701500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15470e+03 1.17386e+04 1.10969e+01 6.50538e+01 -8.94079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35921e+04 -1.50815e+04 -1.23112e+05 3.13455e+04 -9.17665e+04 Temperature Pressure (bar) Constr. rmsd 3.07001e+02 8.12180e+01 1.91775e-04 DD step 235079999 load imb.: force 24.5% Step Time Lambda 235080000 4701600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96535e+03 1.18520e+04 1.93534e+01 6.22334e+01 -8.92930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39214e+04 -1.50618e+04 -1.23377e+05 3.08258e+04 -9.25514e+04 Temperature Pressure (bar) Constr. rmsd 3.01911e+02 6.28786e+00 1.88447e-04 DD step 235084999 load imb.: force 25.8% Step Time Lambda 235085000 4701700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18574e+03 1.19096e+04 1.14124e+01 6.39815e+01 -8.94499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41510e+04 -1.49907e+04 -1.23421e+05 3.07265e+04 -9.26944e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 1.14873e+01 2.01272e-04 DD step 235089999 load imb.: force 22.1% Step Time Lambda 235090000 4701800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04339e+03 1.19497e+04 1.18331e+01 4.77388e+01 -8.93126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41144e+04 -1.50872e+04 -1.23462e+05 3.09920e+04 -9.24696e+04 Temperature Pressure (bar) Constr. rmsd 3.03539e+02 2.98901e+01 2.06579e-04 DD step 235094999 load imb.: force 26.1% Step Time Lambda 235095000 4701900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09726e+03 1.18218e+04 1.81967e+01 5.32811e+01 -8.89323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37918e+04 -1.50942e+04 -1.22828e+05 3.05566e+04 -9.22712e+04 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 -2.32119e+01 1.93663e-04 DD step 235099999 load imb.: force 26.3% Step Time Lambda 235100000 4702000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91613e+03 1.17145e+04 1.08990e+01 5.68049e+01 -8.93727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40289e+04 -1.48909e+04 -1.23594e+05 3.07787e+04 -9.28155e+04 Temperature Pressure (bar) Constr. rmsd 3.01450e+02 5.55575e+01 1.92309e-04 DD step 235104999 load imb.: force 22.3% Step Time Lambda 235105000 4702100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23518e+03 1.20625e+04 2.08258e+01 6.12863e+01 -8.94717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38750e+04 -1.52454e+04 -1.23212e+05 3.06865e+04 -9.25258e+04 Temperature Pressure (bar) Constr. rmsd 3.00547e+02 8.50569e+01 2.01189e-04 DD step 235109999 load imb.: force 23.8% Step Time Lambda 235110000 4702200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22167e+03 1.18116e+04 2.74017e+01 6.45890e+01 -8.93919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33312e+04 -1.48167e+04 -1.22415e+05 3.05419e+04 -9.18727e+04 Temperature Pressure (bar) Constr. rmsd 2.99130e+02 3.09807e+01 1.95341e-04 DD step 235114999 load imb.: force 20.2% Step Time Lambda 235115000 4702300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19496e+03 1.19237e+04 2.38932e+01 6.12863e+01 -8.89151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36878e+04 -1.51663e+04 -1.22565e+05 3.06497e+04 -9.19157e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 -8.70722e+01 2.10448e-04 DD step 235119999 load imb.: force 25.5% Step Time Lambda 235120000 4702400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34274e+03 1.17672e+04 1.63696e+01 5.80963e+01 -8.90365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46573e+04 -1.51375e+04 -1.23647e+05 3.06034e+04 -9.30435e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 6.47529e+01 1.92992e-04 DD step 235124999 load imb.: force 22.4% Step Time Lambda 235125000 4702500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90589e+03 1.18850e+04 1.53477e+01 6.74049e+01 -8.92136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46317e+04 -1.50254e+04 -1.23997e+05 3.05089e+04 -9.34882e+04 Temperature Pressure (bar) Constr. rmsd 2.98807e+02 -1.32756e+01 2.06856e-04 DD step 235129999 load imb.: force 25.4% Step Time Lambda 235130000 4702600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19439e+03 1.19161e+04 2.30347e+01 5.34552e+01 -8.90707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38865e+04 -1.50985e+04 -1.22869e+05 3.04967e+04 -9.23720e+04 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 -7.62198e+01 1.99760e-04 DD step 235134999 load imb.: force 18.1% Step Time Lambda 235135000 4702700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95923e+03 1.19763e+04 1.64967e+01 6.52825e+01 -8.93710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40899e+04 -1.50873e+04 -1.23531e+05 3.05577e+04 -9.29732e+04 Temperature Pressure (bar) Constr. rmsd 2.99285e+02 -4.18116e+01 2.03490e-04 DD step 235139999 load imb.: force 24.6% Step Time Lambda 235140000 4702800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05873e+03 1.18025e+04 1.97514e+01 4.76190e+01 -8.91120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35829e+04 -1.50471e+04 -1.22813e+05 3.03491e+04 -9.24643e+04 Temperature Pressure (bar) Constr. rmsd 2.97242e+02 6.16772e+01 2.01697e-04 DD step 235144999 load imb.: force 21.5% Step Time Lambda 235145000 4702900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05077e+03 1.20908e+04 1.31492e+01 6.08090e+01 -8.90000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40329e+04 -1.51203e+04 -1.22938e+05 3.06199e+04 -9.23177e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 9.82485e+00 1.93800e-04 DD step 235149999 load imb.: force 23.4% Step Time Lambda 235150000 4703000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11013e+03 1.18656e+04 1.61893e+01 5.73763e+01 -8.93873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38903e+04 -1.51391e+04 -1.23367e+05 3.04646e+04 -9.29027e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 -6.45363e+01 1.85302e-04 DD step 235154999 load imb.: force 23.5% Step Time Lambda 235155000 4703100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15018e+03 1.18903e+04 1.70268e+01 8.61916e+01 -8.87759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40372e+04 -1.51396e+04 -1.22809e+05 3.04767e+04 -9.23323e+04 Temperature Pressure (bar) Constr. rmsd 2.98492e+02 -2.80216e+01 2.12421e-04 DD step 235159999 load imb.: force 22.6% Step Time Lambda 235160000 4703200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11458e+03 1.19767e+04 1.88575e+01 6.19946e+01 -8.94091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42849e+04 -1.50614e+04 -1.23583e+05 3.03864e+04 -9.31969e+04 Temperature Pressure (bar) Constr. rmsd 2.97608e+02 7.41549e+00 1.91311e-04 DD step 235164999 load imb.: force 19.4% Step Time Lambda 235165000 4703300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03967e+03 1.19137e+04 1.68720e+01 6.30936e+01 -8.97844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36102e+04 -1.50684e+04 -1.23430e+05 3.10155e+04 -9.24141e+04 Temperature Pressure (bar) Constr. rmsd 3.03770e+02 -3.02530e+01 1.91540e-04 DD step 235169999 load imb.: force 24.5% Step Time Lambda 235170000 4703400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03909e+03 1.20461e+04 7.12056e+00 6.77485e+01 -8.86231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43453e+04 -1.51198e+04 -1.22928e+05 3.03500e+04 -9.25782e+04 Temperature Pressure (bar) Constr. rmsd 2.97251e+02 -4.29125e+01 2.04616e-04 DD step 235174999 load imb.: force 24.6% Step Time Lambda 235175000 4703500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00236e+03 1.19998e+04 1.76998e+01 4.85086e+01 -8.92359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41746e+04 -1.50666e+04 -1.23409e+05 3.04892e+04 -9.29194e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 -2.87819e+01 1.91010e-04 DD step 235179999 load imb.: force 22.5% Step Time Lambda 235180000 4703600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97383e+03 1.19454e+04 1.32169e+01 5.56803e+01 -8.93624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41250e+04 -1.50372e+04 -1.23537e+05 3.04025e+04 -9.31341e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 3.12571e+01 1.92474e-04 Writing checkpoint, step 235182425 at Thu Apr 9 12:24:43 2015 DD step 235184999 load imb.: force 22.1% Step Time Lambda 235185000 4703700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90183e+03 1.18153e+04 1.20477e+01 5.85959e+01 -8.88692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37969e+04 -1.49401e+04 -1.22818e+05 3.05383e+04 -9.22801e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 8.53390e+01 1.91674e-04 DD step 235189999 load imb.: force 23.0% Step Time Lambda 235190000 4703800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06195e+03 1.20347e+04 2.72054e+01 6.07345e+01 -8.89284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44248e+04 -1.52066e+04 -1.23375e+05 3.06858e+04 -9.26894e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 2.42928e+01 1.93770e-04 DD step 235194999 load imb.: force 23.2% Step Time Lambda 235195000 4703900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10769e+03 1.17334e+04 2.67044e+01 7.51428e+01 -8.92383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34665e+04 -1.51402e+04 -1.22902e+05 3.03105e+04 -9.25916e+04 Temperature Pressure (bar) Constr. rmsd 2.96865e+02 -3.24147e+00 1.95446e-04 DD step 235199999 load imb.: force 22.3% Step Time Lambda 235200000 4704000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06119e+03 1.20758e+04 1.15480e+01 3.31775e+01 -8.93052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40712e+04 -1.51734e+04 -1.23368e+05 3.10644e+04 -9.23037e+04 Temperature Pressure (bar) Constr. rmsd 3.04248e+02 -3.30628e+00 2.07220e-04 DD step 235204999 load imb.: force 25.3% Step Time Lambda 235205000 4704100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11251e+03 1.18751e+04 1.02584e+01 5.57524e+01 -8.95821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40005e+04 -1.51295e+04 -1.23658e+05 3.07880e+04 -9.28705e+04 Temperature Pressure (bar) Constr. rmsd 3.01541e+02 -8.17891e+01 1.95392e-04 DD step 235209999 load imb.: force 23.3% Step Time Lambda 235210000 4704200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93836e+03 1.20739e+04 1.71220e+01 5.67132e+01 -8.92615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44601e+04 -1.49758e+04 -1.23611e+05 3.04013e+04 -9.32100e+04 Temperature Pressure (bar) Constr. rmsd 2.97753e+02 -1.34974e+02 1.89134e-04 DD step 235214999 load imb.: force 20.9% Step Time Lambda 235215000 4704300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98991e+03 1.19492e+04 2.05255e+01 5.24021e+01 -8.92784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37485e+04 -1.49734e+04 -1.22988e+05 3.09380e+04 -9.20503e+04 Temperature Pressure (bar) Constr. rmsd 3.03010e+02 7.30825e+00 2.04790e-04 DD step 235219999 load imb.: force 20.2% Step Time Lambda 235220000 4704400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24412e+03 1.19864e+04 1.73440e+01 7.34126e+01 -8.92117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44954e+04 -1.51063e+04 -1.23492e+05 3.05512e+04 -9.29409e+04 Temperature Pressure (bar) Constr. rmsd 2.99222e+02 4.33477e+01 2.08966e-04 DD step 235224999 load imb.: force 22.5% Step Time Lambda 235225000 4704500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92922e+03 1.20413e+04 2.33760e+01 5.02449e+01 -8.87874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47453e+04 -1.51795e+04 -1.23668e+05 3.05215e+04 -9.31465e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 -2.27149e+01 1.92493e-04 DD step 235229999 load imb.: force 22.0% Step Time Lambda 235230000 4704600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90824e+03 1.20018e+04 1.24135e+01 5.18299e+01 -8.90606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42753e+04 -1.50042e+04 -1.23366e+05 3.05990e+04 -9.27669e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 6.56148e+00 1.96847e-04 DD step 235234999 load imb.: force 23.1% Step Time Lambda 235235000 4704700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10012e+03 1.20474e+04 2.05828e+01 8.27011e+01 -8.86270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46699e+04 -1.50350e+04 -1.23081e+05 3.07140e+04 -9.23670e+04 Temperature Pressure (bar) Constr. rmsd 3.00816e+02 9.02964e+01 2.02459e-04 DD step 235239999 load imb.: force 22.8% Step Time Lambda 235240000 4704800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95938e+03 1.19693e+04 1.30379e+01 5.69586e+01 -8.98401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43500e+04 -1.49516e+04 -1.24143e+05 3.08220e+04 -9.33210e+04 Temperature Pressure (bar) Constr. rmsd 3.01874e+02 2.69700e+01 1.95638e-04 DD step 235244999 load imb.: force 22.5% Step Time Lambda 235245000 4704900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00332e+03 1.18170e+04 1.77996e+01 4.86772e+01 -8.92385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36350e+04 -1.50215e+04 -1.23008e+05 3.05016e+04 -9.25066e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 -4.22992e+01 1.98825e-04 DD step 235249999 load imb.: force 25.4% Step Time Lambda 235250000 4705000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09988e+03 1.17466e+04 1.93405e+01 5.99979e+01 -8.90533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37858e+04 -1.50127e+04 -1.22926e+05 3.10553e+04 -9.18708e+04 Temperature Pressure (bar) Constr. rmsd 3.04159e+02 1.83139e+01 1.95031e-04 DD step 235254999 load imb.: force 20.1% Step Time Lambda 235255000 4705100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06525e+03 1.16938e+04 9.94318e+00 5.09710e+01 -8.95275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37184e+04 -1.49075e+04 -1.23333e+05 2.98687e+04 -9.34647e+04 Temperature Pressure (bar) Constr. rmsd 2.92537e+02 -8.83919e+01 1.84327e-04 DD step 235259999 load imb.: force 26.2% Step Time Lambda 235260000 4705200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96831e+03 1.20602e+04 1.00293e+01 8.18654e+01 -8.95588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41675e+04 -1.51207e+04 -1.23727e+05 3.03492e+04 -9.33773e+04 Temperature Pressure (bar) Constr. rmsd 2.97243e+02 4.56569e+01 1.89354e-04 DD step 235264999 load imb.: force 24.4% Step Time Lambda 235265000 4705300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11151e+03 1.18635e+04 1.56814e+01 5.92991e+01 -8.94263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39032e+04 -1.49088e+04 -1.23188e+05 3.05809e+04 -9.26074e+04 Temperature Pressure (bar) Constr. rmsd 2.99512e+02 -4.96074e+01 1.97204e-04 DD step 235269999 load imb.: force 23.0% Step Time Lambda 235270000 4705400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10680e+03 1.17548e+04 1.66434e+01 3.22538e+01 -8.93388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29126e+04 -1.48628e+04 -1.22204e+05 3.07058e+04 -9.14978e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -8.95233e+01 1.93840e-04 DD step 235274999 load imb.: force 22.5% Step Time Lambda 235275000 4705500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11960e+03 1.19527e+04 1.67324e+01 7.38214e+01 -8.92601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43586e+04 -1.51598e+04 -1.23616e+05 3.08672e+04 -9.27484e+04 Temperature Pressure (bar) Constr. rmsd 3.02317e+02 1.24199e-02 2.00996e-04 DD step 235279999 load imb.: force 23.0% Step Time Lambda 235280000 4705600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96301e+03 1.18096e+04 9.13167e+00 5.75943e+01 -8.90271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36457e+04 -1.49959e+04 -1.22829e+05 3.06514e+04 -9.21780e+04 Temperature Pressure (bar) Constr. rmsd 3.00203e+02 6.88911e+01 1.94839e-04 DD step 235284999 load imb.: force 21.7% Step Time Lambda 235285000 4705700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11895e+03 1.16239e+04 1.42468e+01 4.73012e+01 -8.97230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39995e+04 -1.49434e+04 -1.23861e+05 3.06475e+04 -9.32140e+04 Temperature Pressure (bar) Constr. rmsd 3.00165e+02 -4.26558e+01 2.12566e-04 DD step 235289999 load imb.: force 21.9% Step Time Lambda 235290000 4705800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87557e+03 1.18305e+04 1.05081e+01 3.88245e+01 -8.90300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36349e+04 -1.49460e+04 -1.22855e+05 3.06170e+04 -9.22384e+04 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 -4.90778e+00 2.02108e-04 DD step 235294999 load imb.: force 21.6% Step Time Lambda 235295000 4705900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03069e+03 1.20525e+04 1.65111e+01 5.80339e+01 -8.95131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35808e+04 -1.50677e+04 -1.23004e+05 3.09037e+04 -9.21001e+04 Temperature Pressure (bar) Constr. rmsd 3.02674e+02 -2.10357e+01 1.98167e-04 DD step 235299999 load imb.: force 25.1% Step Time Lambda 235300000 4706000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20774e+03 1.20786e+04 1.88161e+01 4.97096e+01 -8.96230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.52812e+04 -1.23599e+05 3.01879e+04 -9.34110e+04 Temperature Pressure (bar) Constr. rmsd 2.95663e+02 -1.03225e+02 1.94988e-04 DD step 235304999 load imb.: force 25.4% Step Time Lambda 235305000 4706100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96441e+03 1.16502e+04 1.42384e+01 5.85625e+01 -8.96911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39862e+04 -1.49342e+04 -1.23924e+05 3.11455e+04 -9.27786e+04 Temperature Pressure (bar) Constr. rmsd 3.05043e+02 7.44596e+01 2.06905e-04 DD step 235309999 load imb.: force 23.9% Step Time Lambda 235310000 4706200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14581e+03 1.18141e+04 1.90550e+01 5.60589e+01 -8.89001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40156e+04 -1.50531e+04 -1.22934e+05 3.07663e+04 -9.21674e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 5.59869e+01 2.02561e-04 DD step 235314999 load imb.: force 27.0% Step Time Lambda 235315000 4706300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01654e+03 1.20022e+04 1.53907e+01 3.71068e+01 -8.88098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42102e+04 -1.50529e+04 -1.23002e+05 3.03340e+04 -9.26676e+04 Temperature Pressure (bar) Constr. rmsd 2.97095e+02 -6.38819e+01 2.01358e-04 DD step 235319999 load imb.: force 21.7% Step Time Lambda 235320000 4706400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04242e+03 1.18287e+04 6.01966e+00 5.99168e+01 -8.93298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32996e+04 -1.50179e+04 -1.22710e+05 3.02917e+04 -9.24185e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 -1.22058e+01 1.85215e-04 DD step 235324999 load imb.: force 20.8% Step Time Lambda 235325000 4706500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12495e+03 1.20646e+04 1.63531e+01 5.57706e+01 -8.90651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42166e+04 -1.51316e+04 -1.23152e+05 3.09991e+04 -9.21527e+04 Temperature Pressure (bar) Constr. rmsd 3.03608e+02 1.39074e+01 1.98505e-04 DD step 235329999 load imb.: force 22.7% Step Time Lambda 235330000 4706600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07081e+03 1.19320e+04 1.54717e+01 8.61338e+01 -8.95214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40750e+04 -1.51534e+04 -1.23645e+05 3.01632e+04 -9.34822e+04 Temperature Pressure (bar) Constr. rmsd 2.95422e+02 -1.20891e+02 1.94556e-04 DD step 235334999 load imb.: force 24.0% Step Time Lambda 235335000 4706700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18620e+03 1.20214e+04 1.20091e+01 7.00431e+01 -8.95736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40981e+04 -1.51235e+04 -1.23505e+05 3.09981e+04 -9.25074e+04 Temperature Pressure (bar) Constr. rmsd 3.03599e+02 -4.96865e+01 2.09658e-04 DD step 235339999 load imb.: force 22.0% Step Time Lambda 235340000 4706800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11074e+03 1.18622e+04 2.41308e+01 5.23504e+01 -8.94428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31119e+04 -1.50563e+04 -1.22562e+05 3.02810e+04 -9.22807e+04 Temperature Pressure (bar) Constr. rmsd 2.96575e+02 -4.06343e+01 1.94051e-04 DD step 235344999 load imb.: force 25.0% Step Time Lambda 235345000 4706900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94624e+03 1.18618e+04 2.45025e+01 7.86139e+01 -8.91384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34203e+04 -1.49840e+04 -1.22632e+05 3.07570e+04 -9.18747e+04 Temperature Pressure (bar) Constr. rmsd 3.01237e+02 -3.00090e+01 2.00736e-04 DD step 235349999 load imb.: force 22.1% Step Time Lambda 235350000 4707000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93870e+03 1.21882e+04 1.75279e+01 4.98850e+01 -8.95739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42510e+04 -1.50940e+04 -1.23725e+05 2.97160e+04 -9.40086e+04 Temperature Pressure (bar) Constr. rmsd 2.91041e+02 9.49933e-01 2.01151e-04 DD step 235354999 load imb.: force 19.4% Step Time Lambda 235355000 4707100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96140e+03 1.20396e+04 2.11334e+01 5.82192e+01 -8.92827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42783e+04 -1.49308e+04 -1.23411e+05 3.05383e+04 -9.28731e+04 Temperature Pressure (bar) Constr. rmsd 2.99096e+02 4.11795e+01 1.97989e-04 DD step 235359999 load imb.: force 22.7% Step Time Lambda 235360000 4707200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85870e+03 1.18023e+04 2.09393e+01 7.15677e+01 -8.87550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42739e+04 -1.49553e+04 -1.23231e+05 3.03360e+04 -9.28945e+04 Temperature Pressure (bar) Constr. rmsd 2.97115e+02 -8.02598e+01 1.88213e-04 DD step 235364999 load imb.: force 21.1% Step Time Lambda 235365000 4707300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00644e+03 1.19303e+04 1.35354e+01 4.90121e+01 -8.93919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40526e+04 -1.50795e+04 -1.23525e+05 3.08658e+04 -9.26589e+04 Temperature Pressure (bar) Constr. rmsd 3.02302e+02 -2.29767e+00 2.01756e-04 DD step 235369999 load imb.: force 22.3% Step Time Lambda 235370000 4707400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97001e+03 1.18536e+04 3.68025e+01 5.50545e+01 -8.93806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35630e+04 -1.50221e+04 -1.23050e+05 3.04970e+04 -9.25532e+04 Temperature Pressure (bar) Constr. rmsd 2.98691e+02 -5.39420e+01 1.85437e-04 DD step 235374999 load imb.: force 23.4% Step Time Lambda 235375000 4707500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91722e+03 1.21667e+04 1.12739e+01 6.21019e+01 -8.96403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41581e+04 -1.52246e+04 -1.23866e+05 3.05712e+04 -9.32945e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 -1.40776e+01 1.97434e-04 DD step 235379999 load imb.: force 24.4% Step Time Lambda 235380000 4707600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16508e+03 1.18972e+04 1.56601e+01 5.30592e+01 -8.93667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41239e+04 -1.50944e+04 -1.23454e+05 3.09076e+04 -9.25464e+04 Temperature Pressure (bar) Constr. rmsd 3.02713e+02 1.09243e+02 1.93448e-04 DD step 235384999 load imb.: force 20.9% Step Time Lambda 235385000 4707700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10023e+03 1.20056e+04 1.35037e+01 5.21019e+01 -8.94245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43313e+04 -1.51226e+04 -1.23707e+05 3.06973e+04 -9.30097e+04 Temperature Pressure (bar) Constr. rmsd 3.00652e+02 4.70873e+01 1.96978e-04 DD step 235389999 load imb.: force 23.1% Step Time Lambda 235390000 4707800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88245e+03 1.17645e+04 2.01981e+01 5.35240e+01 -8.92895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34936e+04 -1.49193e+04 -1.22982e+05 3.05455e+04 -9.24361e+04 Temperature Pressure (bar) Constr. rmsd 2.99166e+02 -7.69659e+00 1.86906e-04 DD step 235394999 load imb.: force 23.2% Step Time Lambda 235395000 4707900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95705e+03 1.18234e+04 9.23391e+00 4.97973e+01 -8.93645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35310e+04 -1.50220e+04 -1.23078e+05 3.05410e+04 -9.25370e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 -2.31934e+01 1.92193e-04 DD step 235399999 load imb.: force 25.2% Step Time Lambda 235400000 4708000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83947e+03 1.20606e+04 2.72119e+01 5.91842e+01 -8.92716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39064e+04 -1.50853e+04 -1.23277e+05 3.05379e+04 -9.27390e+04 Temperature Pressure (bar) Constr. rmsd 2.99092e+02 2.68078e+01 1.94404e-04 DD step 235404999 load imb.: force 23.4% Step Time Lambda 235405000 4708100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01641e+03 1.19646e+04 1.37774e+01 5.92362e+01 -8.94372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45150e+04 -1.50543e+04 -1.23953e+05 3.06469e+04 -9.33056e+04 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 2.06884e+01 1.94405e-04 DD step 235409999 load imb.: force 23.8% Step Time Lambda 235410000 4708200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13490e+03 1.18425e+04 2.53158e+01 5.41412e+01 -8.88772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36740e+04 -1.51079e+04 -1.22602e+05 3.06404e+04 -9.19619e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 -1.03769e+01 1.91056e-04 DD step 235414999 load imb.: force 22.6% Step Time Lambda 235415000 4708300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04705e+03 1.20472e+04 2.13448e+01 5.03864e+01 -8.88253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45362e+04 -1.51165e+04 -1.23312e+05 3.05612e+04 -9.27508e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 2.43572e+01 1.92548e-04 DD step 235419999 load imb.: force 24.3% Step Time Lambda 235420000 4708400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30673e+03 1.17477e+04 2.48071e+01 4.81368e+01 -8.95637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38074e+04 -1.50174e+04 -1.23261e+05 3.12863e+04 -9.19748e+04 Temperature Pressure (bar) Constr. rmsd 3.06421e+02 3.99280e+01 1.84961e-04 DD step 235424999 load imb.: force 21.7% Step Time Lambda 235425000 4708500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24092e+03 1.16722e+04 1.46428e+01 6.20956e+01 -8.91739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33037e+04 -1.50365e+04 -1.22524e+05 3.05810e+04 -9.19432e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 -6.54329e+01 2.01256e-04 DD step 235429999 load imb.: force 23.5% Step Time Lambda 235430000 4708600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93878e+03 1.17530e+04 1.87283e+01 7.96211e+01 -8.85274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39837e+04 -1.48466e+04 -1.22568e+05 3.05888e+04 -9.19789e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 4.58311e+01 1.95046e-04 DD step 235434999 load imb.: force 20.9% Step Time Lambda 235435000 4708700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02971e+03 1.17151e+04 3.26166e+01 6.69836e+01 -8.93392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32575e+04 -1.48073e+04 -1.22559e+05 3.05925e+04 -9.19669e+04 Temperature Pressure (bar) Constr. rmsd 2.99627e+02 -3.99245e+01 2.00888e-04 DD step 235439999 load imb.: force 26.2% Step Time Lambda 235440000 4708800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01844e+03 1.20050e+04 1.86597e+01 8.31906e+01 -8.86974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41668e+04 -1.51839e+04 -1.22923e+05 3.08272e+04 -9.20955e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 2.70586e+01 1.99488e-04 DD step 235444999 load imb.: force 21.4% Step Time Lambda 235445000 4708900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94334e+03 1.18213e+04 6.14238e+00 5.27817e+01 -8.92292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40075e+04 -1.49758e+04 -1.23389e+05 3.06888e+04 -9.27000e+04 Temperature Pressure (bar) Constr. rmsd 3.00570e+02 4.64295e+01 2.00770e-04 DD step 235449999 load imb.: force 22.1% Step Time Lambda 235450000 4709000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06090e+03 1.18636e+04 2.05204e+01 5.98999e+01 -8.92811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45324e+04 -1.49680e+04 -1.23777e+05 3.02308e+04 -9.35458e+04 Temperature Pressure (bar) Constr. rmsd 2.96084e+02 4.27956e+01 1.92318e-04 DD step 235454999 load imb.: force 23.4% Step Time Lambda 235455000 4709100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05899e+03 1.21133e+04 1.14218e+01 7.57154e+01 -8.92521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49220e+04 -1.51314e+04 -1.24046e+05 3.09181e+04 -9.31281e+04 Temperature Pressure (bar) Constr. rmsd 3.02815e+02 -4.63776e+01 1.92782e-04 DD step 235459999 load imb.: force 22.5% Step Time Lambda 235460000 4709200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11180e+03 1.19057e+04 1.58416e+01 5.23304e+01 -8.96601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37940e+04 -1.50680e+04 -1.23436e+05 3.08218e+04 -9.26146e+04 Temperature Pressure (bar) Constr. rmsd 3.01872e+02 -9.11209e+01 1.96869e-04 DD step 235464999 load imb.: force 21.2% Step Time Lambda 235465000 4709300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99408e+03 1.18950e+04 2.54392e+01 5.57738e+01 -8.93270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41445e+04 -1.49610e+04 -1.23462e+05 3.06396e+04 -9.28225e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 4.66928e+01 1.92521e-04 DD step 235469999 load imb.: force 22.3% Step Time Lambda 235470000 4709400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07759e+03 1.19118e+04 2.66829e+01 4.01726e+01 -8.98376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37723e+04 -1.49611e+04 -1.23515e+05 3.07426e+04 -9.27722e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 -1.32186e+00 1.90082e-04 DD step 235474999 load imb.: force 22.1% Step Time Lambda 235475000 4709500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12260e+03 1.21771e+04 1.52403e+01 5.09371e+01 -8.92965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50519e+04 -1.51972e+04 -1.24180e+05 3.06608e+04 -9.35190e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 4.77849e+01 1.96058e-04 DD step 235479999 load imb.: force 19.3% Step Time Lambda 235480000 4709600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06310e+03 1.17171e+04 3.05767e+01 5.72256e+01 -8.93224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39180e+04 -1.50178e+04 -1.23390e+05 3.03413e+04 -9.30490e+04 Temperature Pressure (bar) Constr. rmsd 2.97166e+02 3.01134e+01 1.94472e-04 DD step 235484999 load imb.: force 21.3% Step Time Lambda 235485000 4709700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93033e+03 1.18897e+04 2.23853e+01 5.14555e+01 -8.90756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38866e+04 -1.49554e+04 -1.23024e+05 3.07779e+04 -9.22459e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 -1.68648e+01 1.99799e-04 DD step 235489999 load imb.: force 25.5% Step Time Lambda 235490000 4709800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99294e+03 1.17469e+04 2.14314e+01 5.80606e+01 -8.92073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36302e+04 -1.48593e+04 -1.22878e+05 3.06045e+04 -9.22730e+04 Temperature Pressure (bar) Constr. rmsd 2.99744e+02 6.48827e+01 1.93596e-04 DD step 235494999 load imb.: force 21.0% Step Time Lambda 235495000 4709900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13123e+03 1.18028e+04 8.25493e+00 5.95961e+01 -8.94356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42779e+04 -1.50195e+04 -1.23731e+05 3.08617e+04 -9.28693e+04 Temperature Pressure (bar) Constr. rmsd 3.02263e+02 3.39789e+01 2.02373e-04 DD step 235499999 load imb.: force 23.2% Step Time Lambda 235500000 4710000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06786e+03 1.18720e+04 1.31433e+01 6.56355e+01 -8.96099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33331e+04 -1.49534e+04 -1.22878e+05 3.05449e+04 -9.23328e+04 Temperature Pressure (bar) Constr. rmsd 2.99160e+02 -1.63528e+01 1.95163e-04 DD step 235504999 load imb.: force 25.5% Step Time Lambda 235505000 4710100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99033e+03 1.19570e+04 1.07530e+01 5.55624e+01 -8.93632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34031e+04 -1.48926e+04 -1.22645e+05 3.02614e+04 -9.23838e+04 Temperature Pressure (bar) Constr. rmsd 2.96384e+02 -3.79961e+01 1.92694e-04 DD step 235509999 load imb.: force 24.2% Step Time Lambda 235510000 4710200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03082e+03 1.19710e+04 1.89898e+01 5.84612e+01 -8.90231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36994e+04 -1.51570e+04 -1.22800e+05 3.01095e+04 -9.26907e+04 Temperature Pressure (bar) Constr. rmsd 2.94896e+02 1.27168e+01 1.88840e-04 DD step 235514999 load imb.: force 21.5% Step Time Lambda 235515000 4710300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08535e+03 1.19379e+04 1.59415e+01 6.31953e+01 -8.92022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39454e+04 -1.50326e+04 -1.23078e+05 3.09034e+04 -9.21744e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 3.75827e+01 1.89825e-04 DD step 235519999 load imb.: force 22.0% Step Time Lambda 235520000 4710400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12336e+03 1.20283e+04 1.95438e+01 7.94123e+01 -8.91265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40580e+04 -1.50913e+04 -1.23025e+05 3.03736e+04 -9.26516e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 3.59604e+01 2.01194e-04 DD step 235524999 load imb.: force 19.5% Step Time Lambda 235525000 4710500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08158e+03 1.18106e+04 1.50632e+01 5.56562e+01 -8.96702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33835e+04 -1.49134e+04 -1.23004e+05 3.01736e+04 -9.28306e+04 Temperature Pressure (bar) Constr. rmsd 2.95523e+02 -3.98971e+01 1.93482e-04 DD step 235529999 load imb.: force 23.7% Step Time Lambda 235530000 4710600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11875e+03 1.17839e+04 1.45493e+01 4.72152e+01 -8.95363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35630e+04 -1.50647e+04 -1.23200e+05 3.06542e+04 -9.25454e+04 Temperature Pressure (bar) Constr. rmsd 3.00230e+02 -5.49283e+01 1.90537e-04 DD step 235534999 load imb.: force 21.2% Step Time Lambda 235535000 4710700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23912e+03 1.16494e+04 3.49255e+01 3.97519e+01 -8.91491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36393e+04 -1.50405e+04 -1.22866e+05 3.08355e+04 -9.20303e+04 Temperature Pressure (bar) Constr. rmsd 3.02006e+02 3.44319e+01 1.99028e-04 DD step 235539999 load imb.: force 25.1% Step Time Lambda 235540000 4710800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88608e+03 1.20497e+04 1.71017e+01 3.28375e+01 -8.94745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36089e+04 -1.49948e+04 -1.23092e+05 3.06927e+04 -9.23996e+04 Temperature Pressure (bar) Constr. rmsd 3.00608e+02 -6.89788e+01 2.05987e-04 DD step 235544999 load imb.: force 22.8% Step Time Lambda 235545000 4710900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13529e+03 1.19475e+04 2.55909e+01 5.99713e+01 -8.93564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37648e+04 -1.50137e+04 -1.22966e+05 3.05509e+04 -9.24156e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 2.78555e+01 1.97133e-04 DD step 235549999 load imb.: force 26.4% Step Time Lambda 235550000 4711000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05854e+03 1.17328e+04 2.28707e+01 7.51223e+01 -8.95851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.28974e+04 -1.48464e+04 -1.22440e+05 3.08021e+04 -9.16376e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -1.18457e+02 2.03815e-04 DD step 235554999 load imb.: force 23.7% Step Time Lambda 235555000 4711100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16460e+03 1.19335e+04 3.23478e+01 4.44909e+01 -8.90951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45160e+04 -1.50942e+04 -1.23530e+05 3.13504e+04 -9.21799e+04 Temperature Pressure (bar) Constr. rmsd 3.07049e+02 1.25911e+02 2.05074e-04 DD step 235559999 load imb.: force 21.8% Step Time Lambda 235560000 4711200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98495e+03 1.19210e+04 1.18481e+01 6.56105e+01 -8.89706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44467e+04 -1.50868e+04 -1.23521e+05 3.09135e+04 -9.26072e+04 Temperature Pressure (bar) Constr. rmsd 3.02770e+02 2.94823e+01 1.91482e-04 DD step 235564999 load imb.: force 22.8% Step Time Lambda 235565000 4711300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20629e+03 1.18936e+04 1.45817e+01 5.20203e+01 -8.90731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40616e+04 -1.51184e+04 -1.23087e+05 3.07944e+04 -9.22922e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 -7.48122e+01 1.96318e-04 DD step 235569999 load imb.: force 24.7% Step Time Lambda 235570000 4711400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02410e+03 1.18819e+04 1.41639e+01 3.46432e+01 -8.94133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36963e+04 -1.49798e+04 -1.23135e+05 3.04354e+04 -9.26991e+04 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 1.20856e+01 1.94369e-04 DD step 235574999 load imb.: force 23.1% Step Time Lambda 235575000 4711500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08805e+03 1.19307e+04 1.78390e+01 8.75262e+01 -8.89633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38700e+04 -1.50027e+04 -1.22712e+05 3.13912e+04 -9.13206e+04 Temperature Pressure (bar) Constr. rmsd 3.07449e+02 4.71537e+01 2.03702e-04 DD step 235579999 load imb.: force 20.8% Step Time Lambda 235580000 4711600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22788e+03 1.19234e+04 1.57801e+01 6.54860e+01 -8.93641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35671e+04 -1.50579e+04 -1.22757e+05 3.09138e+04 -9.18428e+04 Temperature Pressure (bar) Constr. rmsd 3.02773e+02 8.72808e+01 1.84994e-04 DD step 235584999 load imb.: force 23.1% Step Time Lambda 235585000 4711700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11488e+03 1.17305e+04 2.34599e+01 7.17514e+01 -8.90942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37008e+04 -1.48839e+04 -1.22738e+05 3.09449e+04 -9.17933e+04 Temperature Pressure (bar) Constr. rmsd 3.03078e+02 6.78794e+00 1.99504e-04 DD step 235589999 load imb.: force 23.7% Step Time Lambda 235590000 4711800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94355e+03 1.15668e+04 1.53875e+01 6.92500e+01 -8.93931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34008e+04 -1.49362e+04 -1.23135e+05 3.05002e+04 -9.26351e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 4.74896e+01 1.92302e-04 DD step 235594999 load imb.: force 22.1% Step Time Lambda 235595000 4711900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12681e+03 1.19174e+04 1.77024e+01 6.30100e+01 -8.87854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40001e+04 -1.50597e+04 -1.22720e+05 3.10592e+04 -9.16611e+04 Temperature Pressure (bar) Constr. rmsd 3.04197e+02 -9.57915e+00 1.84238e-04 DD step 235599999 load imb.: force 23.9% Step Time Lambda 235600000 4712000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26112e+03 1.20537e+04 1.20528e+01 5.23375e+01 -8.95338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42973e+04 -1.51308e+04 -1.23583e+05 3.07477e+04 -9.28350e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 1.49729e+01 1.98552e-04 DD step 235604999 load imb.: force 23.3% Step Time Lambda 235605000 4712100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12154e+03 1.18065e+04 2.23202e+01 6.47865e+01 -8.94188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40199e+04 -1.49484e+04 -1.23372e+05 3.06694e+04 -9.27026e+04 Temperature Pressure (bar) Constr. rmsd 3.00380e+02 4.97579e+01 1.88533e-04 DD step 235609999 load imb.: force 22.2% Step Time Lambda 235610000 4712200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07645e+03 1.17871e+04 1.72641e+01 8.44803e+01 -8.94584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38792e+04 -1.49393e+04 -1.23312e+05 3.08207e+04 -9.24909e+04 Temperature Pressure (bar) Constr. rmsd 3.01861e+02 6.18395e+01 1.88265e-04 DD step 235614999 load imb.: force 21.6% Step Time Lambda 235615000 4712300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07599e+03 1.20932e+04 3.56459e+01 7.42201e+01 -8.91762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34948e+04 -1.50852e+04 -1.22477e+05 3.09813e+04 -9.14958e+04 Temperature Pressure (bar) Constr. rmsd 3.03434e+02 3.83831e+01 1.94268e-04 DD step 235619999 load imb.: force 24.7% Step Time Lambda 235620000 4712400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03772e+03 1.19261e+04 9.95443e+00 7.16725e+01 -8.95197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40868e+04 -1.49934e+04 -1.23554e+05 3.04068e+04 -9.31476e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 3.46913e+01 1.92397e-04 DD step 235624999 load imb.: force 23.1% Step Time Lambda 235625000 4712500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01445e+03 1.19650e+04 1.49911e+01 5.35293e+01 -8.96227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35394e+04 -1.48607e+04 -1.22975e+05 3.06486e+04 -9.23262e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 5.48195e+01 1.92264e-04 DD step 235629999 load imb.: force 22.3% Step Time Lambda 235630000 4712600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11897e+03 1.19790e+04 1.76153e+01 8.12907e+01 -8.91832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42836e+04 -1.52050e+04 -1.23475e+05 3.09691e+04 -9.25059e+04 Temperature Pressure (bar) Constr. rmsd 3.03315e+02 4.83236e+01 2.02620e-04 DD step 235634999 load imb.: force 21.9% Step Time Lambda 235635000 4712700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17878e+03 1.19764e+04 1.69344e+01 4.84090e+01 -8.91771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39555e+04 -1.49483e+04 -1.22860e+05 3.10298e+04 -9.18304e+04 Temperature Pressure (bar) Constr. rmsd 3.03909e+02 -4.01376e+01 2.06540e-04 DD step 235639999 load imb.: force 24.8% Step Time Lambda 235640000 4712800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96556e+03 1.20280e+04 3.71330e+01 4.89015e+01 -8.92544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36997e+04 -1.49805e+04 -1.22855e+05 3.09577e+04 -9.18973e+04 Temperature Pressure (bar) Constr. rmsd 3.03203e+02 7.22554e+01 2.01420e-04 DD step 235644999 load imb.: force 22.5% Step Time Lambda 235645000 4712900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18517e+03 1.19732e+04 1.04395e+01 4.74348e+01 -8.92015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44557e+04 -1.51708e+04 -1.23612e+05 3.10722e+04 -9.25395e+04 Temperature Pressure (bar) Constr. rmsd 3.04325e+02 4.25140e+01 2.02431e-04 Writing checkpoint, step 235646905 at Thu Apr 9 12:39:43 2015 DD step 235649999 load imb.: force 24.2% Step Time Lambda 235650000 4713000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05537e+03 1.18915e+04 1.11777e+01 3.11575e+01 -8.98759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36177e+04 -1.50342e+04 -1.23539e+05 3.05759e+04 -9.29627e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 -3.26148e+01 2.02351e-04 DD step 235654999 load imb.: force 25.4% Step Time Lambda 235655000 4713100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09764e+03 1.18154e+04 1.61845e+01 5.10999e+01 -8.91400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39535e+04 -1.49738e+04 -1.23087e+05 3.05479e+04 -9.25392e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 4.42582e+00 1.92880e-04 DD step 235659999 load imb.: force 24.4% Step Time Lambda 235660000 4713200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16127e+03 1.20092e+04 3.37925e+01 6.24729e+01 -8.88559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42642e+04 -1.50831e+04 -1.22936e+05 3.00684e+04 -9.28680e+04 Temperature Pressure (bar) Constr. rmsd 2.94494e+02 3.88938e+01 1.96288e-04 DD step 235664999 load imb.: force 24.0% Step Time Lambda 235665000 4713300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02312e+03 1.19681e+04 2.74882e+01 4.81915e+01 -8.94598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43882e+04 -1.49839e+04 -1.23765e+05 3.04231e+04 -9.33419e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 2.74749e+01 1.78227e-04 DD step 235669999 load imb.: force 27.7% Step Time Lambda 235670000 4713400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93497e+03 1.17812e+04 1.56116e+01 6.31338e+01 -8.97892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38413e+04 -1.50135e+04 -1.23849e+05 3.01454e+04 -9.37037e+04 Temperature Pressure (bar) Constr. rmsd 2.95248e+02 -3.26842e+01 2.03481e-04 DD step 235674999 load imb.: force 21.5% Step Time Lambda 235675000 4713500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17953e+03 1.20620e+04 1.37822e+01 6.49561e+01 -8.93766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36234e+04 -1.49828e+04 -1.22663e+05 3.08534e+04 -9.18092e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -1.08486e+02 1.98618e-04 DD step 235679999 load imb.: force 20.3% Step Time Lambda 235680000 4713600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11948e+03 1.20027e+04 1.48397e+01 4.59201e+01 -8.90466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40303e+04 -1.50776e+04 -1.22972e+05 3.07215e+04 -9.22500e+04 Temperature Pressure (bar) Constr. rmsd 3.00890e+02 -5.56420e+01 2.03974e-04 DD step 235684999 load imb.: force 21.0% Step Time Lambda 235685000 4713700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01087e+03 1.18585e+04 2.29307e+01 1.08110e+02 -8.94003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36692e+04 -1.48822e+04 -1.22951e+05 3.03542e+04 -9.25970e+04 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 1.91312e+01 1.93765e-04 DD step 235689999 load imb.: force 23.1% Step Time Lambda 235690000 4713800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03679e+03 1.19573e+04 1.91669e+01 4.35491e+01 -8.89935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41721e+04 -1.50222e+04 -1.23131e+05 3.07468e+04 -9.23842e+04 Temperature Pressure (bar) Constr. rmsd 3.01138e+02 2.99329e+01 1.97817e-04 DD step 235694999 load imb.: force 21.4% Step Time Lambda 235695000 4713900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00852e+03 1.18234e+04 1.49434e+01 4.88103e+01 -8.89676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40560e+04 -1.50531e+04 -1.23181e+05 3.04129e+04 -9.27682e+04 Temperature Pressure (bar) Constr. rmsd 2.97867e+02 4.58638e+01 1.90363e-04 DD step 235699999 load imb.: force 20.3% Step Time Lambda 235700000 4714000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89831e+03 1.17792e+04 2.41171e+01 5.65284e+01 -8.89422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39556e+04 -1.48754e+04 -1.23015e+05 3.04310e+04 -9.25839e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 -2.63525e+01 2.03812e-04 DD step 235704999 load imb.: force 25.1% Step Time Lambda 235705000 4714100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09492e+03 1.18964e+04 2.23313e+01 6.61370e+01 -8.90299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38507e+04 -1.49972e+04 -1.22798e+05 3.05563e+04 -9.22418e+04 Temperature Pressure (bar) Constr. rmsd 2.99272e+02 1.56635e+02 1.85419e-04 DD step 235709999 load imb.: force 28.1% Step Time Lambda 235710000 4714200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97526e+03 1.19882e+04 1.07603e+01 6.09015e+01 -8.91866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41523e+04 -1.46952e+04 -1.22999e+05 3.02257e+04 -9.27733e+04 Temperature Pressure (bar) Constr. rmsd 2.96033e+02 2.56815e+01 1.97216e-04 DD step 235714999 load imb.: force 22.6% Step Time Lambda 235715000 4714300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09771e+03 1.20129e+04 1.70720e+01 7.81870e+01 -8.92252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39389e+04 -1.49863e+04 -1.22944e+05 3.09118e+04 -9.20327e+04 Temperature Pressure (bar) Constr. rmsd 3.02754e+02 -7.98941e+01 1.97910e-04 DD step 235719999 load imb.: force 24.9% Step Time Lambda 235720000 4714400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96730e+03 1.20614e+04 1.67982e+01 6.39197e+01 -8.90815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42607e+04 -1.50992e+04 -1.23332e+05 3.05464e+04 -9.27855e+04 Temperature Pressure (bar) Constr. rmsd 2.99175e+02 4.99750e+01 2.04806e-04 DD step 235724999 load imb.: force 23.5% Step Time Lambda 235725000 4714500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93484e+03 1.17552e+04 1.34952e+01 6.30080e+01 -8.92311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38462e+04 -1.49721e+04 -1.23283e+05 3.05251e+04 -9.27578e+04 Temperature Pressure (bar) Constr. rmsd 2.98966e+02 -6.80631e+01 1.86560e-04 DD step 235729999 load imb.: force 24.1% Step Time Lambda 235730000 4714600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03804e+03 1.18753e+04 3.25666e+01 6.19810e+01 -8.93875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35492e+04 -1.50853e+04 -1.23014e+05 3.04850e+04 -9.25292e+04 Temperature Pressure (bar) Constr. rmsd 2.98574e+02 -9.22921e+01 2.00381e-04 DD step 235734999 load imb.: force 22.1% Step Time Lambda 235735000 4714700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27523e+03 1.20133e+04 7.09471e+00 6.59890e+01 -8.92668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.50921e+04 -1.23721e+05 3.07254e+04 -9.29953e+04 Temperature Pressure (bar) Constr. rmsd 3.00928e+02 2.05832e+01 2.06879e-04 DD step 235739999 load imb.: force 23.0% Step Time Lambda 235740000 4714800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05786e+03 1.20893e+04 1.56173e+01 7.16053e+01 -8.95411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43096e+04 -1.51723e+04 -1.23789e+05 3.01149e+04 -9.36738e+04 Temperature Pressure (bar) Constr. rmsd 2.94948e+02 -1.13612e+02 1.90945e-04 DD step 235744999 load imb.: force 21.7% Step Time Lambda 235745000 4714900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98317e+03 1.19438e+04 1.32688e+01 8.15605e+01 -8.94791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44285e+04 -1.48060e+04 -1.23692e+05 3.03770e+04 -9.33148e+04 Temperature Pressure (bar) Constr. rmsd 2.97516e+02 -7.76533e+01 1.91265e-04 DD step 235749999 load imb.: force 22.3% Step Time Lambda 235750000 4715000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94370e+03 1.18517e+04 1.32199e+01 6.56917e+01 -8.91609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42141e+04 -1.49253e+04 -1.23426e+05 3.01830e+04 -9.32430e+04 Temperature Pressure (bar) Constr. rmsd 2.95615e+02 3.55137e+01 1.86433e-04 DD step 235754999 load imb.: force 22.0% Step Time Lambda 235755000 4715100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93486e+03 1.20052e+04 1.21601e+01 6.31001e+01 -8.91403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45351e+04 -1.50420e+04 -1.23702e+05 3.06317e+04 -9.30704e+04 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 4.25924e+01 2.16425e-04 DD step 235759999 load imb.: force 22.2% Step Time Lambda 235760000 4715200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94926e+03 1.17918e+04 1.28463e+01 3.59942e+01 -8.89320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42211e+04 -1.49765e+04 -1.23340e+05 3.07098e+04 -9.26299e+04 Temperature Pressure (bar) Constr. rmsd 3.00775e+02 -3.50653e+01 2.11429e-04 DD step 235764999 load imb.: force 22.5% Step Time Lambda 235765000 4715300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26630e+03 1.18585e+04 1.44841e+01 4.08974e+01 -8.88168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43628e+04 -1.51801e+04 -1.23180e+05 3.08069e+04 -9.23726e+04 Temperature Pressure (bar) Constr. rmsd 3.01726e+02 2.37923e+01 2.00584e-04 DD step 235769999 load imb.: force 24.5% Step Time Lambda 235770000 4715400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05346e+03 1.17846e+04 1.31083e+01 4.97600e+01 -8.93895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40167e+04 -1.50263e+04 -1.23532e+05 3.07805e+04 -9.27510e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 -1.04750e+01 2.05642e-04 DD step 235774999 load imb.: force 24.6% Step Time Lambda 235775000 4715500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07079e+03 1.16944e+04 1.94426e+01 5.77605e+01 -8.97971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40735e+04 -1.50049e+04 -1.24033e+05 3.07506e+04 -9.32825e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -1.36010e+01 1.93636e-04 DD step 235779999 load imb.: force 25.0% Step Time Lambda 235780000 4715600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01938e+03 1.20021e+04 2.00048e+01 6.69099e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.50655e+04 -1.23615e+05 3.06307e+04 -9.29847e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 6.88790e+01 1.93696e-04 DD step 235784999 load imb.: force 21.3% Step Time Lambda 235785000 4715700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00310e+03 1.18671e+04 1.40589e+01 4.88941e+01 -8.93892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40890e+04 -1.50025e+04 -1.23547e+05 3.11378e+04 -9.24096e+04 Temperature Pressure (bar) Constr. rmsd 3.04967e+02 8.81288e+01 2.04415e-04 DD step 235789999 load imb.: force 23.8% Step Time Lambda 235790000 4715800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09436e+03 1.19348e+04 2.13115e+01 5.00282e+01 -8.95587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42486e+04 -1.51639e+04 -1.23871e+05 3.05219e+04 -9.33488e+04 Temperature Pressure (bar) Constr. rmsd 2.98935e+02 -4.50882e+01 2.00642e-04 DD step 235794999 load imb.: force 25.1% Step Time Lambda 235795000 4715900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11802e+03 1.17069e+04 1.52513e+01 4.91023e+01 -8.96658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36610e+04 -1.50194e+04 -1.23457e+05 3.05875e+04 -9.28694e+04 Temperature Pressure (bar) Constr. rmsd 2.99577e+02 -4.70011e+01 2.03185e-04 DD step 235799999 load imb.: force 21.8% Step Time Lambda 235800000 4716000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17892e+03 1.19370e+04 2.12093e+01 6.52295e+01 -8.99382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36915e+04 -1.51161e+04 -1.23543e+05 3.08062e+04 -9.27371e+04 Temperature Pressure (bar) Constr. rmsd 3.01720e+02 7.41726e+01 2.04542e-04 DD step 235804999 load imb.: force 23.4% Step Time Lambda 235805000 4716100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16064e+03 1.18151e+04 3.67778e+01 7.75314e+01 -8.97302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37882e+04 -1.51637e+04 -1.23592e+05 3.05362e+04 -9.30557e+04 Temperature Pressure (bar) Constr. rmsd 2.99075e+02 -7.32381e+01 2.09548e-04 DD step 235809999 load imb.: force 19.3% Step Time Lambda 235810000 4716200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16831e+03 1.19455e+04 1.12226e+01 4.83680e+01 -8.89400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42255e+04 -1.51806e+04 -1.23173e+05 3.08322e+04 -9.23405e+04 Temperature Pressure (bar) Constr. rmsd 3.01974e+02 4.07012e+01 2.02008e-04 DD step 235814999 load imb.: force 23.3% Step Time Lambda 235815000 4716300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00559e+03 1.20281e+04 1.01918e+01 4.92599e+01 -8.89130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46030e+04 -1.51263e+04 -1.23549e+05 3.02694e+04 -9.32798e+04 Temperature Pressure (bar) Constr. rmsd 2.96462e+02 3.22771e+01 1.91505e-04 DD step 235819999 load imb.: force 24.2% Step Time Lambda 235820000 4716400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78648e+03 1.19139e+04 1.69186e+01 6.53958e+01 -8.87498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37398e+04 -1.49062e+04 -1.22613e+05 3.03265e+04 -9.22866e+04 Temperature Pressure (bar) Constr. rmsd 2.97021e+02 -3.89535e+01 1.86793e-04 DD step 235824999 load imb.: force 24.0% Step Time Lambda 235825000 4716500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06631e+03 1.18452e+04 1.49199e+01 5.52608e+01 -8.97984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35896e+04 -1.49727e+04 -1.23379e+05 3.10261e+04 -9.23530e+04 Temperature Pressure (bar) Constr. rmsd 3.03873e+02 6.39675e+01 2.05227e-04 DD step 235829999 load imb.: force 21.7% Step Time Lambda 235830000 4716600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95795e+03 1.18911e+04 2.41087e+01 5.31044e+01 -8.92853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33366e+04 -1.49438e+04 -1.22639e+05 3.06527e+04 -9.19867e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -5.98251e+01 1.91092e-04 DD step 235834999 load imb.: force 21.6% Step Time Lambda 235835000 4716700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77647e+03 1.18159e+04 3.10827e+01 4.96228e+01 -8.97370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34293e+04 -1.49038e+04 -1.23397e+05 2.98664e+04 -9.35305e+04 Temperature Pressure (bar) Constr. rmsd 2.92515e+02 -9.30203e+01 1.95817e-04 DD step 235839999 load imb.: force 25.2% Step Time Lambda 235840000 4716800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94859e+03 1.19717e+04 2.17380e+01 6.01719e+01 -8.90406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41633e+04 -1.49327e+04 -1.23134e+05 3.07100e+04 -9.24243e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 -7.15364e+01 1.97759e-04 DD step 235844999 load imb.: force 21.8% Step Time Lambda 235845000 4716900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07067e+03 1.16890e+04 1.40050e+01 6.55273e+01 -8.91171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40457e+04 -1.49008e+04 -1.23224e+05 3.05696e+04 -9.26548e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 2.87449e+01 1.97541e-04 DD step 235849999 load imb.: force 23.5% Step Time Lambda 235850000 4717000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19257e+03 1.20156e+04 1.91662e+01 6.80749e+01 -8.98465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35035e+04 -1.51433e+04 -1.23198e+05 3.04242e+04 -9.27736e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 -3.50669e+01 1.92734e-04 DD step 235854999 load imb.: force 19.7% Step Time Lambda 235855000 4717100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21232e+03 1.18465e+04 1.23692e+01 5.44786e+01 -8.91169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36587e+04 -1.50825e+04 -1.22732e+05 3.09220e+04 -9.18104e+04 Temperature Pressure (bar) Constr. rmsd 3.02853e+02 -7.03441e+01 2.02450e-04 DD step 235859999 load imb.: force 22.3% Step Time Lambda 235860000 4717200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91776e+03 1.18823e+04 1.49148e+01 4.52287e+01 -8.91904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39225e+04 -1.50362e+04 -1.23289e+05 3.07757e+04 -9.25132e+04 Temperature Pressure (bar) Constr. rmsd 3.01420e+02 2.96157e+01 2.06732e-04 DD step 235864999 load imb.: force 20.2% Step Time Lambda 235865000 4717300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10731e+03 1.19338e+04 1.10003e+01 3.71739e+01 -8.88481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39489e+04 -1.50776e+04 -1.22785e+05 3.08968e+04 -9.18886e+04 Temperature Pressure (bar) Constr. rmsd 3.02606e+02 -8.23074e+01 1.97059e-04 DD step 235869999 load imb.: force 22.7% Step Time Lambda 235870000 4717400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08069e+03 1.17336e+04 1.60615e+01 8.31391e+01 -8.99835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38113e+04 -1.51236e+04 -1.24005e+05 3.06672e+04 -9.33377e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 2.05954e+01 1.94714e-04 DD step 235874999 load imb.: force 22.6% Step Time Lambda 235875000 4717500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11858e+03 1.19101e+04 8.03245e+00 5.01346e+01 -8.87428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41798e+04 -1.51426e+04 -1.22978e+05 3.11970e+04 -9.17813e+04 Temperature Pressure (bar) Constr. rmsd 3.05547e+02 7.91199e+01 2.01178e-04 DD step 235879999 load imb.: force 23.4% Step Time Lambda 235880000 4717600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02849e+03 1.16916e+04 1.53960e+01 5.61763e+01 -8.90073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31820e+04 -1.48536e+04 -1.22251e+05 3.01025e+04 -9.21487e+04 Temperature Pressure (bar) Constr. rmsd 2.94827e+02 -4.18476e+01 1.86644e-04 DD step 235884999 load imb.: force 22.7% Step Time Lambda 235885000 4717700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84763e+03 1.20620e+04 9.98581e+00 4.74830e+01 -8.91669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41710e+04 -1.50218e+04 -1.23393e+05 3.06325e+04 -9.27601e+04 Temperature Pressure (bar) Constr. rmsd 3.00018e+02 1.10096e+02 1.99287e-04 DD step 235889999 load imb.: force 22.3% Step Time Lambda 235890000 4717800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06191e+03 1.18221e+04 1.84840e+01 5.84437e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37308e+04 -1.49982e+04 -1.23034e+05 3.14690e+04 -9.15646e+04 Temperature Pressure (bar) Constr. rmsd 3.08210e+02 5.36913e+01 1.96991e-04 DD step 235894999 load imb.: force 21.8% Step Time Lambda 235895000 4717900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20651e+03 1.17369e+04 1.54147e+01 3.76234e+01 -8.86669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39994e+04 -1.50975e+04 -1.22767e+05 3.03420e+04 -9.24253e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 -7.78356e-01 1.94876e-04 DD step 235899999 load imb.: force 26.4% Step Time Lambda 235900000 4718000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95326e+03 1.18476e+04 1.11497e+01 6.88441e+01 -8.95583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40616e+04 -1.48786e+04 -1.23618e+05 3.10266e+04 -9.25911e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 4.54910e+01 2.01566e-04 DD step 235904999 load imb.: force 21.1% Step Time Lambda 235905000 4718100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11867e+03 1.19147e+04 2.59831e+01 6.26607e+01 -8.94946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44384e+04 -1.51215e+04 -1.23932e+05 3.05115e+04 -9.34209e+04 Temperature Pressure (bar) Constr. rmsd 2.98833e+02 4.47302e+01 2.09640e-04 DD step 235909999 load imb.: force 18.0% Step Time Lambda 235910000 4718200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89993e+03 1.19374e+04 1.79018e+01 5.39834e+01 -8.92616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40879e+04 -1.49114e+04 -1.23352e+05 3.07881e+04 -9.25636e+04 Temperature Pressure (bar) Constr. rmsd 3.01542e+02 -7.04085e+01 1.95564e-04 DD step 235914999 load imb.: force 21.9% Step Time Lambda 235915000 4718300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99445e+03 1.20216e+04 2.16845e+01 6.59955e+01 -8.92773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44855e+04 -1.50228e+04 -1.23682e+05 3.04540e+04 -9.32279e+04 Temperature Pressure (bar) Constr. rmsd 2.98270e+02 -3.51865e+01 2.10631e-04 DD step 235919999 load imb.: force 22.6% Step Time Lambda 235920000 4718400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90152e+03 1.19451e+04 1.50753e+01 5.74747e+01 -8.92085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35486e+04 -1.49275e+04 -1.22766e+05 3.05890e+04 -9.21765e+04 Temperature Pressure (bar) Constr. rmsd 2.99592e+02 -2.14594e+01 1.91709e-04 DD step 235924999 load imb.: force 24.3% Step Time Lambda 235925000 4718500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11267e+03 1.16327e+04 2.16077e+01 6.17273e+01 -8.88257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37434e+04 -1.48192e+04 -1.22560e+05 3.06479e+04 -9.19116e+04 Temperature Pressure (bar) Constr. rmsd 3.00169e+02 -6.11665e+00 1.98684e-04 DD step 235929999 load imb.: force 26.5% Step Time Lambda 235930000 4718600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11674e+03 1.20956e+04 1.50304e+01 6.41883e+01 -8.95686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35343e+04 -1.51774e+04 -1.22989e+05 3.07583e+04 -9.22305e+04 Temperature Pressure (bar) Constr. rmsd 3.01250e+02 -6.30869e+01 1.96035e-04 DD step 235934999 load imb.: force 22.9% Step Time Lambda 235935000 4718700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09230e+03 1.19315e+04 2.46073e+01 6.91569e+01 -8.90032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37174e+04 -1.50191e+04 -1.22622e+05 3.11119e+04 -9.15103e+04 Temperature Pressure (bar) Constr. rmsd 3.04713e+02 6.84219e+00 1.90462e-04 DD step 235939999 load imb.: force 23.7% Step Time Lambda 235940000 4718800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00741e+03 1.19365e+04 1.27657e+01 6.42868e+01 -8.90695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41565e+04 -1.50095e+04 -1.23214e+05 3.08039e+04 -9.24106e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 -7.44894e+01 1.82914e-04 DD step 235944999 load imb.: force 21.7% Step Time Lambda 235945000 4718900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18594e+03 1.18828e+04 1.83950e+01 6.98535e+01 -8.89556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39610e+04 -1.49840e+04 -1.22744e+05 3.11840e+04 -9.15597e+04 Temperature Pressure (bar) Constr. rmsd 3.05419e+02 -2.70123e+01 1.93318e-04 DD step 235949999 load imb.: force 21.1% Step Time Lambda 235950000 4719000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21614e+03 1.19939e+04 2.59279e+01 5.10538e+01 -8.89960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42665e+04 -1.52248e+04 -1.23200e+05 3.05418e+04 -9.26586e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 5.00408e+01 2.07423e-04 DD step 235954999 load imb.: force 21.7% Step Time Lambda 235955000 4719100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02458e+03 1.16159e+04 2.26886e+01 5.44720e+01 -8.91997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32569e+04 -1.48659e+04 -1.22605e+05 3.08662e+04 -9.17387e+04 Temperature Pressure (bar) Constr. rmsd 3.02307e+02 2.35794e+01 1.97848e-04 DD step 235959999 load imb.: force 20.7% Step Time Lambda 235960000 4719200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18260e+03 1.20922e+04 3.73792e+01 6.70938e+01 -8.91946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42847e+04 -1.51888e+04 -1.23289e+05 3.09165e+04 -9.23724e+04 Temperature Pressure (bar) Constr. rmsd 3.02799e+02 -1.11276e+00 2.02908e-04 DD step 235964999 load imb.: force 21.8% Step Time Lambda 235965000 4719300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06282e+03 1.18965e+04 2.36825e+01 8.54941e+01 -8.93433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41008e+04 -1.50446e+04 -1.23420e+05 3.05574e+04 -9.28628e+04 Temperature Pressure (bar) Constr. rmsd 2.99282e+02 1.74840e+01 1.86297e-04 DD step 235969999 load imb.: force 21.3% Step Time Lambda 235970000 4719400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85669e+03 1.17903e+04 1.44100e+01 4.61156e+01 -8.90202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33246e+04 -1.48702e+04 -1.22507e+05 3.09169e+04 -9.15906e+04 Temperature Pressure (bar) Constr. rmsd 3.02803e+02 -1.06493e+01 1.99868e-04 DD step 235974999 load imb.: force 26.0% Step Time Lambda 235975000 4719500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92373e+03 1.19086e+04 1.47840e+01 6.27813e+01 -8.92711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38422e+04 -1.48380e+04 -1.23041e+05 3.09894e+04 -9.20520e+04 Temperature Pressure (bar) Constr. rmsd 3.03514e+02 -4.45636e+01 2.00453e-04 DD step 235979999 load imb.: force 25.0% Step Time Lambda 235980000 4719600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98114e+03 1.19982e+04 1.74049e+01 6.40788e+01 -8.86336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46020e+04 -1.51464e+04 -1.23321e+05 3.07935e+04 -9.25277e+04 Temperature Pressure (bar) Constr. rmsd 3.01595e+02 1.64535e+01 1.92113e-04 DD step 235984999 load imb.: force 21.1% Step Time Lambda 235985000 4719700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12441e+03 1.19563e+04 3.39776e+01 4.27599e+01 -8.93813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39830e+04 -1.50690e+04 -1.23276e+05 3.04014e+04 -9.28744e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 -5.61320e-01 1.95346e-04 DD step 235989999 load imb.: force 23.4% Step Time Lambda 235990000 4719800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01122e+03 1.18975e+04 1.82867e+01 4.88229e+01 -8.93078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41366e+04 -1.49740e+04 -1.23443e+05 3.07008e+04 -9.27418e+04 Temperature Pressure (bar) Constr. rmsd 3.00687e+02 -8.36576e+00 1.93975e-04 DD step 235994999 load imb.: force 21.3% Step Time Lambda 235995000 4719900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96589e+03 1.19220e+04 2.33801e+01 6.33041e+01 -8.85494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46122e+04 -1.51696e+04 -1.23357e+05 3.05234e+04 -9.28333e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 5.08468e+00 1.89987e-04 DD step 235999999 load imb.: force 23.6% Step Time Lambda 236000000 4720000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99715e+03 1.19940e+04 2.85597e+01 6.90040e+01 -8.86824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35737e+04 -1.50188e+04 -1.22186e+05 3.08075e+04 -9.13787e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 -9.50550e+01 2.07217e-04 DD step 236004999 load imb.: force 21.8% Step Time Lambda 236005000 4720100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96692e+03 1.19541e+04 2.71488e+01 7.10647e+01 -8.90232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40630e+04 -1.50264e+04 -1.23093e+05 3.09678e+04 -9.21255e+04 Temperature Pressure (bar) Constr. rmsd 3.03302e+02 -9.22681e-01 1.94548e-04 DD step 236009999 load imb.: force 22.8% Step Time Lambda 236010000 4720200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04412e+03 1.20045e+04 3.04940e+01 6.21290e+01 -8.89711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42070e+04 -1.51368e+04 -1.23174e+05 3.08594e+04 -9.23143e+04 Temperature Pressure (bar) Constr. rmsd 3.02240e+02 -1.49041e+01 1.88383e-04 DD step 236014999 load imb.: force 23.5% Step Time Lambda 236015000 4720300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15141e+03 1.18707e+04 1.75344e+01 4.89596e+01 -8.97336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37893e+04 -1.51164e+04 -1.23551e+05 3.08868e+04 -9.26639e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 -2.79101e+01 2.08492e-04 DD step 236019999 load imb.: force 21.7% Step Time Lambda 236020000 4720400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17372e+03 1.21381e+04 2.30733e+01 6.62435e+01 -8.95779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39097e+04 -1.51930e+04 -1.23279e+05 3.08225e+04 -9.24568e+04 Temperature Pressure (bar) Constr. rmsd 3.01879e+02 -5.00134e+00 2.06335e-04 DD step 236024999 load imb.: force 23.9% Step Time Lambda 236025000 4720500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96007e+03 1.18611e+04 2.26955e+01 6.45605e+01 -8.97673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35987e+04 -1.48604e+04 -1.23318e+05 3.03041e+04 -9.30139e+04 Temperature Pressure (bar) Constr. rmsd 2.96801e+02 -1.41186e+01 1.84539e-04 DD step 236029999 load imb.: force 27.0% Step Time Lambda 236030000 4720600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91821e+03 1.17375e+04 1.80775e+01 7.52577e+01 -8.95525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.49319e+04 -1.24133e+05 3.11158e+04 -9.30170e+04 Temperature Pressure (bar) Constr. rmsd 3.04752e+02 3.87918e+01 2.01932e-04 DD step 236034999 load imb.: force 23.5% Step Time Lambda 236035000 4720700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17329e+03 1.19021e+04 1.63960e+01 5.12576e+01 -8.93762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41099e+04 -1.50537e+04 -1.23397e+05 3.04645e+04 -9.29322e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 7.06027e+01 2.01154e-04 DD step 236039999 load imb.: force 18.7% Step Time Lambda 236040000 4720800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88005e+03 1.20037e+04 1.86866e+01 6.57445e+01 -8.89696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41439e+04 -1.51160e+04 -1.23261e+05 3.04702e+04 -9.27912e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 1.65965e+01 1.80944e-04 DD step 236044999 load imb.: force 21.5% Step Time Lambda 236045000 4720900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11324e+03 1.19793e+04 2.28595e+01 4.59933e+01 -8.89838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37372e+04 -1.50082e+04 -1.22568e+05 3.05710e+04 -9.19968e+04 Temperature Pressure (bar) Constr. rmsd 2.99416e+02 9.80834e+01 2.02936e-04 DD step 236049999 load imb.: force 26.1% Step Time Lambda 236050000 4721000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04761e+03 1.19685e+04 1.77335e+01 6.68972e+01 -8.91892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42957e+04 -1.51301e+04 -1.23514e+05 3.07457e+04 -9.27685e+04 Temperature Pressure (bar) Constr. rmsd 3.01127e+02 -3.81657e+01 1.98866e-04 DD step 236054999 load imb.: force 21.9% Step Time Lambda 236055000 4721100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96518e+03 1.15596e+04 2.02183e+01 7.60979e+01 -8.91619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31309e+04 -1.47988e+04 -1.22471e+05 3.04550e+04 -9.20155e+04 Temperature Pressure (bar) Constr. rmsd 2.98279e+02 -2.54600e+01 1.85474e-04 DD step 236059999 load imb.: force 22.2% Step Time Lambda 236060000 4721200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20119e+03 1.19033e+04 2.20134e+01 4.08187e+01 -8.95271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40818e+04 -1.50111e+04 -1.23453e+05 3.08729e+04 -9.25798e+04 Temperature Pressure (bar) Constr. rmsd 3.02372e+02 -4.76157e+01 1.99981e-04 DD step 236064999 load imb.: force 21.9% Step Time Lambda 236065000 4721300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08641e+03 1.17894e+04 1.42884e+01 4.75982e+01 -8.91713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33276e+04 -1.49850e+04 -1.22546e+05 3.04953e+04 -9.20509e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 4.39437e+01 1.96400e-04 DD step 236069999 load imb.: force 21.6% Step Time Lambda 236070000 4721400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16769e+03 1.16122e+04 1.48885e+01 5.39721e+01 -8.96173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34520e+04 -1.49402e+04 -1.23161e+05 3.08507e+04 -9.23101e+04 Temperature Pressure (bar) Constr. rmsd 3.02155e+02 -3.44036e+01 1.99016e-04 DD step 236074999 load imb.: force 23.5% Step Time Lambda 236075000 4721500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11892e+03 1.18094e+04 2.85508e+01 3.35571e+01 -8.90419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42357e+04 -1.50116e+04 -1.23299e+05 3.08142e+04 -9.24846e+04 Temperature Pressure (bar) Constr. rmsd 3.01797e+02 -1.98788e+01 1.90272e-04 DD step 236079999 load imb.: force 24.4% Step Time Lambda 236080000 4721600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13787e+03 1.17171e+04 1.33704e+01 8.00271e+01 -8.96007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35886e+04 -1.48367e+04 -1.23078e+05 3.08183e+04 -9.22592e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 8.45034e+01 2.00164e-04 DD step 236084999 load imb.: force 22.7% Step Time Lambda 236085000 4721700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05090e+03 1.19996e+04 1.64381e+01 7.51616e+01 -8.95173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41462e+04 -1.51266e+04 -1.23648e+05 3.04011e+04 -9.32470e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 -9.69761e+01 1.95453e-04 DD step 236089999 load imb.: force 21.5% Step Time Lambda 236090000 4721800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85788e+03 1.20232e+04 8.91292e+00 5.04651e+01 -8.98599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40683e+04 -1.50575e+04 -1.24045e+05 3.10776e+04 -9.29677e+04 Temperature Pressure (bar) Constr. rmsd 3.04378e+02 1.98964e+01 2.13836e-04 DD step 236094999 load imb.: force 22.0% Step Time Lambda 236095000 4721900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86988e+03 1.15233e+04 2.33820e+01 4.87827e+01 -8.96551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32422e+04 -1.47967e+04 -1.23229e+05 3.06871e+04 -9.25415e+04 Temperature Pressure (bar) Constr. rmsd 3.00553e+02 -1.14349e+02 1.93218e-04 DD step 236099999 load imb.: force 23.7% Step Time Lambda 236100000 4722000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24068e+03 1.16734e+04 1.35972e+01 6.00374e+01 -8.98682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37355e+04 -1.49998e+04 -1.23616e+05 3.07906e+04 -9.28252e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 4.77861e+01 2.08520e-04 DD step 236104999 load imb.: force 22.6% Step Time Lambda 236105000 4722100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00493e+03 1.17686e+04 2.25729e+01 5.11329e+01 -8.89945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43848e+04 -1.51012e+04 -1.23633e+05 3.04035e+04 -9.32298e+04 Temperature Pressure (bar) Constr. rmsd 2.97775e+02 1.03151e+02 1.96999e-04 DD step 236109999 load imb.: force 21.9% Step Time Lambda 236110000 4722200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09149e+03 1.18721e+04 1.09062e+01 6.53819e+01 -8.97028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37426e+04 -1.50139e+04 -1.23419e+05 3.04435e+04 -9.29759e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 5.41198e+01 1.94926e-04 Writing checkpoint, step 236111470 at Thu Apr 9 12:54:43 2015 DD step 236114999 load imb.: force 23.6% Step Time Lambda 236115000 4722300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23944e+03 1.19416e+04 1.13221e+01 4.87927e+01 -8.87930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41516e+04 -1.51818e+04 -1.22885e+05 3.02316e+04 -9.26537e+04 Temperature Pressure (bar) Constr. rmsd 2.96092e+02 -1.72178e+01 1.97523e-04 DD step 236119999 load imb.: force 25.6% Step Time Lambda 236120000 4722400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16190e+03 1.21157e+04 8.04017e+00 3.74032e+01 -8.94352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47768e+04 -1.52106e+04 -1.24099e+05 3.06090e+04 -9.34905e+04 Temperature Pressure (bar) Constr. rmsd 2.99787e+02 2.90981e+01 2.02484e-04 DD step 236124999 load imb.: force 25.2% Step Time Lambda 236125000 4722500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16342e+03 1.18476e+04 1.89589e+01 5.35530e+01 -8.93776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37848e+04 -1.50602e+04 -1.23139e+05 3.03321e+04 -9.28068e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 -1.02019e+02 2.02637e-04 DD step 236129999 load imb.: force 21.8% Step Time Lambda 236130000 4722600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21620e+03 1.19694e+04 2.37050e+01 5.46871e+01 -8.95287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36311e+04 -1.50463e+04 -1.22942e+05 3.08086e+04 -9.21335e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 8.53779e+00 1.91699e-04 DD step 236134999 load imb.: force 23.1% Step Time Lambda 236135000 4722700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95915e+03 1.17414e+04 1.80949e+01 5.98884e+01 -8.90232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43651e+04 -1.50124e+04 -1.23622e+05 3.08041e+04 -9.28180e+04 Temperature Pressure (bar) Constr. rmsd 3.01698e+02 5.54661e+01 1.94381e-04 DD step 236139999 load imb.: force 23.6% Step Time Lambda 236140000 4722800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16384e+03 1.17934e+04 1.19411e+01 5.21063e+01 -8.94261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37414e+04 -1.50695e+04 -1.23216e+05 3.06859e+04 -9.25297e+04 Temperature Pressure (bar) Constr. rmsd 3.00541e+02 9.19894e+00 1.98821e-04 DD step 236144999 load imb.: force 24.6% Step Time Lambda 236145000 4722900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92161e+03 1.15146e+04 2.34949e+01 3.91382e+01 -8.95542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30573e+04 -1.48202e+04 -1.22933e+05 3.08012e+04 -9.21317e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 -5.16530e+01 1.92083e-04 DD step 236149999 load imb.: force 24.5% Step Time Lambda 236150000 4723000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01831e+03 1.18647e+04 1.98769e+01 5.99598e+01 -8.95318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35576e+04 -1.50534e+04 -1.23180e+05 3.05223e+04 -9.26575e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 1.08773e+02 1.93181e-04 DD step 236154999 load imb.: force 22.7% Step Time Lambda 236155000 4723100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13289e+03 1.19109e+04 2.51524e+01 6.02906e+01 -8.91124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41246e+04 -1.50138e+04 -1.23122e+05 3.08956e+04 -9.22259e+04 Temperature Pressure (bar) Constr. rmsd 3.02595e+02 6.62884e+01 1.99601e-04 DD step 236159999 load imb.: force 23.0% Step Time Lambda 236160000 4723200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08306e+03 1.17301e+04 8.80179e+00 4.85511e+01 -8.92513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40093e+04 -1.50242e+04 -1.23414e+05 3.05022e+04 -9.29121e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -4.57038e+01 2.10537e-04 DD step 236164999 load imb.: force 24.0% Step Time Lambda 236165000 4723300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00101e+03 1.20047e+04 9.38485e+00 5.25452e+01 -8.87231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34959e+04 -1.49983e+04 -1.22150e+05 3.06760e+04 -9.14737e+04 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 4.21640e+01 1.84382e-04 DD step 236169999 load imb.: force 25.3% Step Time Lambda 236170000 4723400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06420e+03 1.18450e+04 1.32683e+01 4.60163e+01 -8.90769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37721e+04 -1.50807e+04 -1.22961e+05 3.06974e+04 -9.22639e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 4.42754e+01 1.95218e-04 DD step 236174999 load imb.: force 23.4% Step Time Lambda 236175000 4723500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23567e+03 1.19514e+04 2.34806e+01 5.71005e+01 -8.88140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46665e+04 -1.52089e+04 -1.23422e+05 3.06994e+04 -9.27224e+04 Temperature Pressure (bar) Constr. rmsd 3.00673e+02 7.80112e+01 2.05920e-04 DD step 236179999 load imb.: force 22.4% Step Time Lambda 236180000 4723600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15598e+03 1.17589e+04 1.29355e+01 4.83162e+01 -8.89788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31855e+04 -1.49773e+04 -1.22165e+05 3.03308e+04 -9.18346e+04 Temperature Pressure (bar) Constr. rmsd 2.97063e+02 -1.06354e+02 1.90327e-04 DD step 236184999 load imb.: force 22.4% Step Time Lambda 236185000 4723700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39118e+03 1.20517e+04 1.35926e+01 8.30097e+01 -8.91454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48233e+04 -1.52553e+04 -1.23685e+05 3.02478e+04 -9.34368e+04 Temperature Pressure (bar) Constr. rmsd 2.96250e+02 7.45166e+01 2.06138e-04 DD step 236189999 load imb.: force 22.0% Step Time Lambda 236190000 4723800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24426e+03 1.19661e+04 2.09039e+01 6.37056e+01 -8.89309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38256e+04 -1.50125e+04 -1.22474e+05 3.05017e+04 -9.19723e+04 Temperature Pressure (bar) Constr. rmsd 2.98737e+02 -1.94015e+01 1.95670e-04 DD step 236194999 load imb.: force 22.9% Step Time Lambda 236195000 4723900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18537e+03 1.17646e+04 2.86862e+01 7.89730e+01 -8.93623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35430e+04 -1.50417e+04 -1.22889e+05 3.08151e+04 -9.20743e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 4.52086e+01 1.80303e-04 DD step 236199999 load imb.: force 21.7% Step Time Lambda 236200000 4724000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93543e+03 1.17979e+04 2.43688e+01 6.98352e+01 -8.91542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37621e+04 -1.49584e+04 -1.23047e+05 3.07460e+04 -9.23012e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 -5.15177e+01 1.88110e-04 DD step 236204999 load imb.: force 28.4% Step Time Lambda 236205000 4724100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16995e+03 1.19482e+04 1.56195e+01 5.24841e+01 -8.97215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32735e+04 -1.50036e+04 -1.22812e+05 3.01552e+04 -9.26572e+04 Temperature Pressure (bar) Constr. rmsd 2.95343e+02 3.29766e+01 1.89236e-04 DD step 236209999 load imb.: force 22.3% Step Time Lambda 236210000 4724200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37487e+03 1.20106e+04 2.12318e+01 8.39054e+01 -8.94268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42568e+04 -1.50865e+04 -1.23280e+05 3.08318e+04 -9.24478e+04 Temperature Pressure (bar) Constr. rmsd 3.01970e+02 4.61767e+01 1.84070e-04 DD step 236214999 load imb.: force 22.2% Step Time Lambda 236215000 4724300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97923e+03 1.18428e+04 6.87238e+00 5.20920e+01 -8.93955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39791e+04 -1.50750e+04 -1.23569e+05 3.08300e+04 -9.27386e+04 Temperature Pressure (bar) Constr. rmsd 3.01953e+02 -9.09193e+00 2.12441e-04 DD step 236219999 load imb.: force 26.7% Step Time Lambda 236220000 4724400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75741e+03 1.19113e+04 1.76615e+01 6.12704e+01 -8.90268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36174e+04 -1.48117e+04 -1.22708e+05 3.06580e+04 -9.20503e+04 Temperature Pressure (bar) Constr. rmsd 3.00267e+02 -6.61953e+01 1.92371e-04 DD step 236224999 load imb.: force 21.8% Step Time Lambda 236225000 4724500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05646e+03 1.19642e+04 1.75015e+01 4.14909e+01 -8.91844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40317e+04 -1.50268e+04 -1.23163e+05 3.08209e+04 -9.23424e+04 Temperature Pressure (bar) Constr. rmsd 3.01863e+02 5.89547e+01 2.02012e-04 DD step 236229999 load imb.: force 22.4% Step Time Lambda 236230000 4724600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03564e+03 1.20734e+04 1.95562e+01 5.68974e+01 -9.00979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47586e+04 -1.51201e+04 -1.24791e+05 3.05665e+04 -9.42246e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 -1.21882e+01 1.90928e-04 DD step 236234999 load imb.: force 23.5% Step Time Lambda 236235000 4724700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92506e+03 1.19646e+04 1.55390e+01 6.68723e+01 -8.85853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46872e+04 -1.50907e+04 -1.23391e+05 3.07029e+04 -9.26882e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 4.85381e+01 1.93289e-04 DD step 236239999 load imb.: force 23.2% Step Time Lambda 236240000 4724800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01769e+03 1.20018e+04 8.14809e+00 6.23206e+01 -8.92505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44092e+04 -1.51321e+04 -1.23702e+05 3.04961e+04 -9.32057e+04 Temperature Pressure (bar) Constr. rmsd 2.98682e+02 3.51606e+00 2.08141e-04 DD step 236244999 load imb.: force 23.1% Step Time Lambda 236245000 4724900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05238e+03 1.19461e+04 2.73166e+01 4.41161e+01 -8.95159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40806e+04 -1.50653e+04 -1.23592e+05 3.05926e+04 -9.29991e+04 Temperature Pressure (bar) Constr. rmsd 2.99628e+02 4.20711e+01 2.01133e-04 DD step 236249999 load imb.: force 26.4% Step Time Lambda 236250000 4725000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26396e+03 1.20755e+04 2.39229e+01 6.01392e+01 -8.97230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40909e+04 -1.51473e+04 -1.23538e+05 3.08868e+04 -9.26510e+04 Temperature Pressure (bar) Constr. rmsd 3.02509e+02 2.11378e+01 1.95838e-04 DD step 236254999 load imb.: force 22.6% Step Time Lambda 236255000 4725100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09679e+03 1.19070e+04 1.90130e+01 7.20686e+01 -8.95842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39843e+04 -1.50734e+04 -1.23547e+05 3.05423e+04 -9.30047e+04 Temperature Pressure (bar) Constr. rmsd 2.99135e+02 7.93185e+01 1.98524e-04 DD step 236259999 load imb.: force 25.9% Step Time Lambda 236260000 4725200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06294e+03 1.20230e+04 2.32213e+01 5.68542e+01 -8.92606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43342e+04 -1.50865e+04 -1.23515e+05 3.11249e+04 -9.23904e+04 Temperature Pressure (bar) Constr. rmsd 3.04840e+02 1.08477e+01 2.00590e-04 DD step 236264999 load imb.: force 23.3% Step Time Lambda 236265000 4725300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18689e+03 1.23754e+04 1.36621e+01 7.70093e+01 -8.87276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48116e+04 -1.52960e+04 -1.23182e+05 3.05440e+04 -9.26383e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 9.85037e+01 2.01689e-04 DD step 236269999 load imb.: force 21.3% Step Time Lambda 236270000 4725400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17254e+03 1.17975e+04 1.35832e+01 7.34049e+01 -8.92998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38002e+04 -1.50429e+04 -1.23086e+05 3.03688e+04 -9.27171e+04 Temperature Pressure (bar) Constr. rmsd 2.97435e+02 -6.52420e+01 1.99533e-04 DD step 236274999 load imb.: force 23.6% Step Time Lambda 236275000 4725500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13375e+03 1.18573e+04 2.49087e+01 7.07118e+01 -8.96503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39863e+04 -1.50209e+04 -1.23571e+05 3.08974e+04 -9.26735e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 2.51267e+01 1.94048e-04 DD step 236279999 load imb.: force 25.1% Step Time Lambda 236280000 4725600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12489e+03 1.19867e+04 2.39508e+01 6.45849e+01 -8.94257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37796e+04 -1.52435e+04 -1.23249e+05 3.04185e+04 -9.28301e+04 Temperature Pressure (bar) Constr. rmsd 2.97922e+02 -3.24999e+01 2.06371e-04 DD step 236284999 load imb.: force 22.2% Step Time Lambda 236285000 4725700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13675e+03 1.17262e+04 1.87468e+01 5.64022e+01 -8.91953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33392e+04 -1.50874e+04 -1.22684e+05 3.05129e+04 -9.21710e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 -5.63540e+00 1.90338e-04 DD step 236289999 load imb.: force 23.1% Step Time Lambda 236290000 4725800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21021e+03 1.21064e+04 1.64529e+01 5.90704e+01 -8.84437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47352e+04 -1.51546e+04 -1.22941e+05 3.07334e+04 -9.22080e+04 Temperature Pressure (bar) Constr. rmsd 3.01006e+02 1.16161e+02 1.96586e-04 DD step 236294999 load imb.: force 21.7% Step Time Lambda 236295000 4725900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14290e+03 1.20537e+04 1.25687e+01 6.41325e+01 -8.96830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42590e+04 -1.51258e+04 -1.23794e+05 3.11235e+04 -9.26710e+04 Temperature Pressure (bar) Constr. rmsd 3.04827e+02 -9.68997e+01 1.91693e-04 DD step 236299999 load imb.: force 21.1% Step Time Lambda 236300000 4726000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11476e+03 1.19923e+04 2.13795e+01 7.42153e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43598e+04 -1.51844e+04 -1.23491e+05 3.03722e+04 -9.31188e+04 Temperature Pressure (bar) Constr. rmsd 2.97468e+02 7.55251e+01 1.96891e-04 DD step 236304999 load imb.: force 26.3% Step Time Lambda 236305000 4726100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15565e+03 1.19653e+04 1.64608e+01 7.99393e+01 -8.95712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41383e+04 -1.50117e+04 -1.23504e+05 3.06627e+04 -9.28412e+04 Temperature Pressure (bar) Constr. rmsd 3.00313e+02 -1.22308e+01 2.02761e-04 DD step 236309999 load imb.: force 22.6% Step Time Lambda 236310000 4726200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18832e+03 1.19085e+04 2.21920e+01 7.32321e+01 -8.85329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36616e+04 -1.49322e+04 -1.21934e+05 3.11295e+04 -9.08048e+04 Temperature Pressure (bar) Constr. rmsd 3.04886e+02 7.53863e+01 2.02220e-04 DD step 236314999 load imb.: force 24.7% Step Time Lambda 236315000 4726300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96797e+03 1.18307e+04 1.59734e+01 8.04141e+01 -8.95036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40584e+04 -1.48675e+04 -1.23535e+05 3.05670e+04 -9.29675e+04 Temperature Pressure (bar) Constr. rmsd 2.99376e+02 6.22849e+01 1.92022e-04 DD step 236319999 load imb.: force 22.5% Step Time Lambda 236320000 4726400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09520e+03 1.19443e+04 1.59417e+01 5.95057e+01 -8.92642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39022e+04 -1.50215e+04 -1.23073e+05 3.02024e+04 -9.28706e+04 Temperature Pressure (bar) Constr. rmsd 2.95806e+02 -3.40637e+01 1.87501e-04 DD step 236324999 load imb.: force 29.5% Step Time Lambda 236325000 4726500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01630e+03 1.19007e+04 1.51873e+01 4.39561e+01 -8.89949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36992e+04 -1.50414e+04 -1.22759e+05 3.08576e+04 -9.19017e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 -5.01427e+01 1.98235e-04 DD step 236329999 load imb.: force 23.9% Step Time Lambda 236330000 4726600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04672e+03 1.18647e+04 2.79195e+01 5.27351e+01 -8.87387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41609e+04 -1.52048e+04 -1.23112e+05 3.07513e+04 -9.23611e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 3.31349e+01 1.91479e-04 DD step 236334999 load imb.: force 23.9% Step Time Lambda 236335000 4726700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87021e+03 1.20127e+04 2.54134e+01 3.77855e+01 -8.96792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37614e+04 -1.50721e+04 -1.23567e+05 3.09319e+04 -9.26347e+04 Temperature Pressure (bar) Constr. rmsd 3.02950e+02 -3.82860e+01 1.92337e-04 DD step 236339999 load imb.: force 21.8% Step Time Lambda 236340000 4726800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06219e+03 1.18463e+04 1.93879e+01 6.14618e+01 -8.94903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44431e+04 -1.49851e+04 -1.23929e+05 3.04743e+04 -9.34548e+04 Temperature Pressure (bar) Constr. rmsd 2.98468e+02 8.19584e+01 1.97448e-04 DD step 236344999 load imb.: force 22.3% Step Time Lambda 236345000 4726900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97416e+03 1.17340e+04 1.60192e+01 8.35508e+01 -8.89684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34672e+04 -1.49347e+04 -1.22563e+05 3.03789e+04 -9.21836e+04 Temperature Pressure (bar) Constr. rmsd 2.97535e+02 8.17966e+01 1.88385e-04 DD step 236349999 load imb.: force 25.7% Step Time Lambda 236350000 4727000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94469e+03 1.19765e+04 2.28281e+01 6.42045e+01 -8.91614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42090e+04 -1.49957e+04 -1.23358e+05 3.00726e+04 -9.32854e+04 Temperature Pressure (bar) Constr. rmsd 2.94534e+02 -8.22734e+01 1.96028e-04 DD step 236354999 load imb.: force 24.4% Step Time Lambda 236355000 4727100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15959e+03 1.18770e+04 2.87312e+01 8.23346e+01 -8.90085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36382e+04 -1.50960e+04 -1.22595e+05 3.05660e+04 -9.20290e+04 Temperature Pressure (bar) Constr. rmsd 2.99367e+02 -9.69660e+01 2.06342e-04 DD step 236359999 load imb.: force 22.4% Step Time Lambda 236360000 4727200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04225e+03 1.20549e+04 1.79800e+01 4.93647e+01 -8.87545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41218e+04 -1.51076e+04 -1.22819e+05 3.08016e+04 -9.20178e+04 Temperature Pressure (bar) Constr. rmsd 3.01675e+02 9.02623e+01 1.90981e-04 DD step 236364999 load imb.: force 25.7% Step Time Lambda 236365000 4727300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96509e+03 1.17587e+04 2.15831e+01 4.29076e+01 -8.94507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38338e+04 -1.49058e+04 -1.23402e+05 3.06753e+04 -9.27267e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -1.17673e+01 1.96906e-04 DD step 236369999 load imb.: force 24.2% Step Time Lambda 236370000 4727400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12061e+03 1.20200e+04 3.16073e+01 5.17084e+01 -8.95669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43624e+04 -1.51387e+04 -1.23844e+05 3.03481e+04 -9.34960e+04 Temperature Pressure (bar) Constr. rmsd 2.97233e+02 -5.12286e+01 2.05515e-04 DD step 236374999 load imb.: force 23.8% Step Time Lambda 236375000 4727500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99194e+03 1.18289e+04 2.41056e+01 6.23307e+01 -8.96305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33983e+04 -1.48451e+04 -1.22967e+05 3.07847e+04 -9.21820e+04 Temperature Pressure (bar) Constr. rmsd 3.01509e+02 -5.85435e+01 1.82846e-04 DD step 236379999 load imb.: force 24.7% Step Time Lambda 236380000 4727600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05879e+03 1.18240e+04 1.89704e+01 6.05164e+01 -9.01390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32758e+04 -1.49627e+04 -1.23415e+05 3.09268e+04 -9.24884e+04 Temperature Pressure (bar) Constr. rmsd 3.02901e+02 -1.24977e+02 2.01224e-04 DD step 236384999 load imb.: force 26.8% Step Time Lambda 236385000 4727700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09658e+03 1.18094e+04 5.28308e+00 5.17566e+01 -8.89714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39818e+04 -1.49622e+04 -1.22952e+05 3.06614e+04 -9.22909e+04 Temperature Pressure (bar) Constr. rmsd 3.00301e+02 -1.77466e+01 1.96896e-04 DD step 236389999 load imb.: force 25.0% Step Time Lambda 236390000 4727800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00930e+03 1.19541e+04 2.32823e+01 6.25135e+01 -8.90953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41394e+04 -1.50461e+04 -1.23232e+05 3.02981e+04 -9.29336e+04 Temperature Pressure (bar) Constr. rmsd 2.96743e+02 -3.00698e+01 2.08022e-04 DD step 236394999 load imb.: force 22.7% Step Time Lambda 236395000 4727900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25528e+03 1.20560e+04 1.36880e+01 7.09289e+01 -8.90284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48173e+04 -1.52140e+04 -1.23664e+05 3.04922e+04 -9.31717e+04 Temperature Pressure (bar) Constr. rmsd 2.98643e+02 -4.64343e+01 1.94885e-04 DD step 236399999 load imb.: force 21.6% Step Time Lambda 236400000 4728000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05000e+03 1.20479e+04 1.46616e+01 5.26724e+01 -8.94412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40895e+04 -1.51868e+04 -1.23552e+05 3.07978e+04 -9.27545e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 2.76102e+01 1.96071e-04 DD step 236404999 load imb.: force 26.1% Step Time Lambda 236405000 4728100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05947e+03 1.18454e+04 1.07861e+01 5.13932e+01 -8.92026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37793e+04 -1.51208e+04 -1.23136e+05 3.04215e+04 -9.27143e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 -2.12002e+01 1.94262e-04 DD step 236409999 load imb.: force 23.7% Step Time Lambda 236410000 4728200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98420e+03 1.20672e+04 1.64088e+01 6.75596e+01 -8.90489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44586e+04 -1.50734e+04 -1.23446e+05 3.09017e+04 -9.25438e+04 Temperature Pressure (bar) Constr. rmsd 3.02655e+02 -4.86929e+01 1.96835e-04 DD step 236414999 load imb.: force 23.0% Step Time Lambda 236415000 4728300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92645e+03 1.19073e+04 2.21255e+01 3.09914e+01 -8.90086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38027e+04 -1.49259e+04 -1.22850e+05 3.06709e+04 -9.21795e+04 Temperature Pressure (bar) Constr. rmsd 3.00395e+02 -1.09341e+02 1.91178e-04 DD step 236419999 load imb.: force 22.3% Step Time Lambda 236420000 4728400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07500e+03 1.17973e+04 4.85080e+00 4.46101e+01 -8.94298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42823e+04 -1.50928e+04 -1.23883e+05 3.05813e+04 -9.33018e+04 Temperature Pressure (bar) Constr. rmsd 2.99517e+02 1.58184e+02 1.97779e-04 DD step 236424999 load imb.: force 24.6% Step Time Lambda 236425000 4728500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12963e+03 1.19624e+04 1.50040e+01 8.68113e+01 -8.96607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40903e+04 -1.51603e+04 -1.23717e+05 3.03627e+04 -9.33547e+04 Temperature Pressure (bar) Constr. rmsd 2.97376e+02 5.05267e+01 1.87022e-04 DD step 236429999 load imb.: force 20.3% Step Time Lambda 236430000 4728600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12516e+03 1.20153e+04 1.62990e+01 4.50212e+01 -8.93303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43381e+04 -1.49645e+04 -1.23431e+05 3.11966e+04 -9.22345e+04 Temperature Pressure (bar) Constr. rmsd 3.05543e+02 4.37451e+01 1.97972e-04 DD step 236434999 load imb.: force 22.4% Step Time Lambda 236435000 4728700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11741e+03 1.19244e+04 1.73081e+01 6.09865e+01 -8.91814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39253e+04 -1.49814e+04 -1.22968e+05 3.09167e+04 -9.20512e+04 Temperature Pressure (bar) Constr. rmsd 3.02802e+02 -6.68915e+01 1.97572e-04 DD step 236439999 load imb.: force 22.2% Step Time Lambda 236440000 4728800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01454e+03 1.17645e+04 2.06550e+01 6.31705e+01 -8.89336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37834e+04 -1.48767e+04 -1.22731e+05 3.07381e+04 -9.19926e+04 Temperature Pressure (bar) Constr. rmsd 3.01053e+02 1.36999e+01 1.98889e-04 DD step 236444999 load imb.: force 23.9% Step Time Lambda 236445000 4728900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02412e+03 1.18788e+04 2.26639e+01 6.01347e+01 -8.98447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38101e+04 -1.49709e+04 -1.23640e+05 3.05103e+04 -9.31297e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 -8.28142e+00 1.95531e-04 DD step 236449999 load imb.: force 24.9% Step Time Lambda 236450000 4729000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16666e+03 1.18590e+04 1.74601e+01 6.95013e+01 -8.92157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47091e+04 -1.51653e+04 -1.23978e+05 3.05454e+04 -9.34321e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 1.88060e+02 1.93604e-04 DD step 236454999 load imb.: force 22.9% Step Time Lambda 236455000 4729100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09061e+03 1.19479e+04 1.75462e+01 7.21234e+01 -8.94089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43333e+04 -1.51717e+04 -1.23786e+05 3.05916e+04 -9.31942e+04 Temperature Pressure (bar) Constr. rmsd 2.99617e+02 2.57645e+01 2.00742e-04 DD step 236459999 load imb.: force 20.4% Step Time Lambda 236460000 4729200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93862e+03 1.19819e+04 1.50931e+01 6.56326e+01 -8.97808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41620e+04 -1.50692e+04 -1.24011e+05 3.11540e+04 -9.28567e+04 Temperature Pressure (bar) Constr. rmsd 3.05126e+02 3.23934e+01 2.01045e-04 DD step 236464999 load imb.: force 22.9% Step Time Lambda 236465000 4729300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99053e+03 1.19470e+04 1.52664e+01 4.30213e+01 -8.94853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40665e+04 -1.49757e+04 -1.23532e+05 3.04616e+04 -9.30701e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 -8.80116e+01 2.02910e-04 DD step 236469999 load imb.: force 19.9% Step Time Lambda 236470000 4729400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98777e+03 1.19981e+04 1.98009e+01 5.34504e+01 -8.96852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36629e+04 -1.48868e+04 -1.23176e+05 3.05083e+04 -9.26676e+04 Temperature Pressure (bar) Constr. rmsd 2.98801e+02 -5.50644e+01 1.94305e-04 DD step 236474999 load imb.: force 22.9% Step Time Lambda 236475000 4729500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09784e+03 1.20090e+04 8.01919e+00 8.36262e+01 -8.91320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39336e+04 -1.50924e+04 -1.22959e+05 3.06096e+04 -9.23499e+04 Temperature Pressure (bar) Constr. rmsd 2.99794e+02 -3.15926e+01 2.04616e-04 DD step 236479999 load imb.: force 25.2% Step Time Lambda 236480000 4729600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15755e+03 1.20956e+04 8.83104e+00 6.69104e+01 -8.91766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41569e+04 -1.51781e+04 -1.23183e+05 3.08391e+04 -9.23436e+04 Temperature Pressure (bar) Constr. rmsd 3.02042e+02 -1.34259e+01 2.01908e-04 DD step 236484999 load imb.: force 22.1% Step Time Lambda 236485000 4729700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09092e+03 1.21469e+04 3.86176e+01 8.07706e+01 -8.88493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46048e+04 -1.50763e+04 -1.23173e+05 3.09874e+04 -9.21858e+04 Temperature Pressure (bar) Constr. rmsd 3.03494e+02 1.84091e+01 2.02981e-04 DD step 236489999 load imb.: force 23.9% Step Time Lambda 236490000 4729800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19424e+03 1.20430e+04 9.92782e+00 6.82732e+01 -8.93500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46283e+04 -1.51159e+04 -1.23779e+05 3.09634e+04 -9.28154e+04 Temperature Pressure (bar) Constr. rmsd 3.03259e+02 4.11143e+01 1.98640e-04 DD step 236494999 load imb.: force 22.7% Step Time Lambda 236495000 4729900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29729e+03 1.20398e+04 1.63788e+01 4.96986e+01 -8.92595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42744e+04 -1.52190e+04 -1.23350e+05 3.08480e+04 -9.25017e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 -3.96505e+01 2.04423e-04 DD step 236499999 load imb.: force 22.4% Step Time Lambda 236500000 4730000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86607e+03 1.20549e+04 9.20699e+00 6.61595e+01 -8.91245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41193e+04 -1.50813e+04 -1.23329e+05 3.03438e+04 -9.29850e+04 Temperature Pressure (bar) Constr. rmsd 2.97190e+02 -1.29744e+02 1.95642e-04 DD step 236504999 load imb.: force 21.9% Step Time Lambda 236505000 4730100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20672e+03 1.20078e+04 1.72814e+01 6.25477e+01 -8.93919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36874e+04 -1.50922e+04 -1.22877e+05 3.08918e+04 -9.19853e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 -4.02205e+01 2.04039e-04 DD step 236509999 load imb.: force 22.2% Step Time Lambda 236510000 4730200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03327e+03 1.18685e+04 3.25538e+01 6.21113e+01 -8.92252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41583e+04 -1.49526e+04 -1.23340e+05 3.04342e+04 -9.29055e+04 Temperature Pressure (bar) Constr. rmsd 2.98076e+02 -3.40941e+01 1.98517e-04 DD step 236514999 load imb.: force 24.6% Step Time Lambda 236515000 4730300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04627e+03 1.19675e+04 1.80474e+01 8.67326e+01 -8.92733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36940e+04 -1.49146e+04 -1.22763e+05 3.08896e+04 -9.18737e+04 Temperature Pressure (bar) Constr. rmsd 3.02536e+02 -6.93352e+01 1.93118e-04 DD step 236519999 load imb.: force 23.0% Step Time Lambda 236520000 4730400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93580e+03 1.18925e+04 1.35366e+01 4.94175e+01 -8.91644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39277e+04 -1.49010e+04 -1.23102e+05 3.06388e+04 -9.24630e+04 Temperature Pressure (bar) Constr. rmsd 3.00080e+02 1.71340e+01 1.80076e-04 DD step 236524999 load imb.: force 25.4% Step Time Lambda 236525000 4730500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01524e+03 1.20294e+04 1.49567e+01 6.20552e+01 -8.89596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43107e+04 -1.52134e+04 -1.23362e+05 3.07082e+04 -9.26538e+04 Temperature Pressure (bar) Constr. rmsd 3.00760e+02 -8.14035e+01 1.93002e-04 DD step 236529999 load imb.: force 21.1% Step Time Lambda 236530000 4730600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00885e+03 1.20756e+04 3.58663e+01 5.44903e+01 -8.91004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47764e+04 -1.52036e+04 -1.23906e+05 3.10919e+04 -9.28137e+04 Temperature Pressure (bar) Constr. rmsd 3.04517e+02 7.81431e+01 2.08645e-04 DD step 236534999 load imb.: force 23.0% Step Time Lambda 236535000 4730700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97883e+03 1.17398e+04 1.30275e+01 5.83189e+01 -8.92760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36954e+04 -1.48205e+04 -1.23002e+05 3.06937e+04 -9.23083e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 -3.51760e+01 1.96149e-04 DD step 236539999 load imb.: force 23.3% Step Time Lambda 236540000 4730800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89065e+03 1.20708e+04 1.37401e+01 5.94479e+01 -8.87858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45223e+04 -1.50839e+04 -1.23357e+05 3.06696e+04 -9.26877e+04 Temperature Pressure (bar) Constr. rmsd 3.00381e+02 4.18514e+01 2.08148e-04 DD step 236544999 load imb.: force 21.7% Step Time Lambda 236545000 4730900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01751e+03 1.17518e+04 8.70708e+00 4.21531e+01 -8.93043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.48622e+04 -1.23280e+05 3.06428e+04 -9.26368e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 -2.26491e+01 1.90163e-04 DD step 236549999 load imb.: force 25.1% Step Time Lambda 236550000 4731000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05003e+03 1.20814e+04 2.06795e+01 6.28108e+01 -8.88705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42931e+04 -1.51442e+04 -1.23093e+05 3.07091e+04 -9.23837e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 4.86872e+01 1.99901e-04 DD step 236554999 load imb.: force 22.5% Step Time Lambda 236555000 4731100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00268e+03 1.19962e+04 1.44222e+01 5.80712e+01 -8.93471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43337e+04 -1.50081e+04 -1.23618e+05 3.07465e+04 -9.28711e+04 Temperature Pressure (bar) Constr. rmsd 3.01134e+02 2.38502e+01 1.96908e-04 DD step 236559999 load imb.: force 23.1% Step Time Lambda 236560000 4731200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10434e+03 1.18535e+04 1.17186e+01 6.05176e+01 -8.93459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38428e+04 -1.50856e+04 -1.23244e+05 3.00864e+04 -9.31577e+04 Temperature Pressure (bar) Constr. rmsd 2.94670e+02 6.75480e+01 1.95158e-04 DD step 236564999 load imb.: force 22.7% Step Time Lambda 236565000 4731300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06234e+03 1.18601e+04 1.90825e+01 6.01444e+01 -8.92951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38185e+04 -1.49477e+04 -1.23060e+05 3.09688e+04 -9.20909e+04 Temperature Pressure (bar) Constr. rmsd 3.03311e+02 -1.75663e+01 1.98033e-04 DD step 236569999 load imb.: force 22.9% Step Time Lambda 236570000 4731400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04942e+03 1.20010e+04 2.12578e+01 4.63679e+01 -8.95978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36726e+04 -1.50876e+04 -1.23240e+05 3.11291e+04 -9.21108e+04 Temperature Pressure (bar) Constr. rmsd 3.04882e+02 -4.45487e+01 1.89833e-04 DD step 236574999 load imb.: force 25.3% Step Time Lambda 236575000 4731500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88698e+03 1.18646e+04 2.30193e+01 4.91948e+01 -8.92506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46688e+04 -1.50549e+04 -1.24150e+05 3.07208e+04 -9.34296e+04 Temperature Pressure (bar) Constr. rmsd 3.00883e+02 2.26454e+01 2.10380e-04 Writing checkpoint, step 236575735 at Thu Apr 9 13:09:43 2015 DD step 236579999 load imb.: force 24.9% Step Time Lambda 236580000 4731600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98579e+03 1.20906e+04 2.00314e+01 7.23220e+01 -8.88531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44585e+04 -1.51463e+04 -1.23289e+05 3.07822e+04 -9.25071e+04 Temperature Pressure (bar) Constr. rmsd 3.01484e+02 -2.16828e+01 1.91145e-04 DD step 236584999 load imb.: force 23.7% Step Time Lambda 236585000 4731700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99940e+03 1.17064e+04 1.45367e+01 5.91509e+01 -8.94186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37918e+04 -1.47002e+04 -1.23131e+05 3.08733e+04 -9.22579e+04 Temperature Pressure (bar) Constr. rmsd 3.02376e+02 6.25333e+00 1.98960e-04 DD step 236589999 load imb.: force 22.2% Step Time Lambda 236590000 4731800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80090e+03 1.19069e+04 2.22995e+01 7.15885e+01 -8.90618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41294e+04 -1.50960e+04 -1.23486e+05 3.08700e+04 -9.26155e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 -5.48564e+01 2.02696e-04 DD step 236594999 load imb.: force 22.8% Step Time Lambda 236595000 4731900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16490e+03 1.18447e+04 1.40920e+01 4.36608e+01 -8.90860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36822e+04 -1.50696e+04 -1.22770e+05 3.00646e+04 -9.27059e+04 Temperature Pressure (bar) Constr. rmsd 2.94456e+02 4.82062e+01 2.01197e-04 DD step 236599999 load imb.: force 24.9% Step Time Lambda 236600000 4732000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18830e+03 1.18313e+04 1.37676e+01 6.74573e+01 -8.93571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38505e+04 -1.51226e+04 -1.23229e+05 3.02907e+04 -9.29387e+04 Temperature Pressure (bar) Constr. rmsd 2.96670e+02 -1.90180e+01 1.86206e-04 DD step 236604999 load imb.: force 20.2% Step Time Lambda 236605000 4732100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03781e+03 1.20630e+04 2.14784e+01 7.80853e+01 -8.91364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40131e+04 -1.50987e+04 -1.23048e+05 3.07622e+04 -9.22857e+04 Temperature Pressure (bar) Constr. rmsd 3.01288e+02 -1.36181e+02 2.01372e-04 DD step 236609999 load imb.: force 24.4% Step Time Lambda 236610000 4732200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94619e+03 1.20161e+04 2.25823e+01 4.72978e+01 -8.92604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40024e+04 -1.50101e+04 -1.23241e+05 3.06037e+04 -9.26370e+04 Temperature Pressure (bar) Constr. rmsd 2.99736e+02 -3.62521e+01 2.05690e-04 DD step 236614999 load imb.: force 21.8% Step Time Lambda 236615000 4732300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88345e+03 1.19698e+04 1.80769e+01 6.99076e+01 -8.90329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40003e+04 -1.50219e+04 -1.23114e+05 3.07886e+04 -9.23252e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 2.80281e+01 1.95107e-04 DD step 236619999 load imb.: force 23.7% Step Time Lambda 236620000 4732400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12190e+03 1.18963e+04 8.96222e+00 6.02539e+01 -8.91989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38959e+04 -1.50994e+04 -1.23107e+05 3.07775e+04 -9.23292e+04 Temperature Pressure (bar) Constr. rmsd 3.01438e+02 1.08568e+01 2.09556e-04 DD step 236624999 load imb.: force 24.3% Step Time Lambda 236625000 4732500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94743e+03 1.17575e+04 2.00751e+01 5.75177e+01 -8.95223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32328e+04 -1.49494e+04 -1.22922e+05 3.03452e+04 -9.25768e+04 Temperature Pressure (bar) Constr. rmsd 2.97204e+02 9.75243e+00 1.84184e-04 DD step 236629999 load imb.: force 21.9% Step Time Lambda 236630000 4732600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08922e+03 1.17362e+04 1.40247e+01 4.47582e+01 -8.89836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40140e+04 -1.49007e+04 -1.23014e+05 3.04330e+04 -9.25811e+04 Temperature Pressure (bar) Constr. rmsd 2.98065e+02 -3.76159e+01 1.90414e-04 DD step 236634999 load imb.: force 24.6% Step Time Lambda 236635000 4732700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11462e+03 1.20708e+04 1.19426e+01 7.35671e+01 -8.90155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42480e+04 -1.49509e+04 -1.22943e+05 3.04104e+04 -9.25330e+04 Temperature Pressure (bar) Constr. rmsd 2.97843e+02 1.48207e+01 2.06772e-04 DD step 236639999 load imb.: force 19.2% Step Time Lambda 236640000 4732800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11168e+03 1.20688e+04 1.23421e+01 6.49366e+01 -8.93780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44836e+04 -1.51148e+04 -1.23719e+05 3.07269e+04 -9.29919e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 -4.68767e+00 1.90751e-04 DD step 236644999 load imb.: force 27.1% Step Time Lambda 236645000 4732900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03280e+03 1.19119e+04 2.05754e+01 5.36359e+01 -8.91077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43253e+04 -1.51381e+04 -1.23552e+05 3.05443e+04 -9.30079e+04 Temperature Pressure (bar) Constr. rmsd 2.99154e+02 3.78463e+01 1.91030e-04 DD step 236649999 load imb.: force 20.8% Step Time Lambda 236650000 4733000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03764e+03 1.19054e+04 2.39909e+01 4.98556e+01 -8.95517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39683e+04 -1.50330e+04 -1.23536e+05 3.05191e+04 -9.30170e+04 Temperature Pressure (bar) Constr. rmsd 2.98908e+02 -1.81962e+01 1.94409e-04 DD step 236654999 load imb.: force 24.9% Step Time Lambda 236655000 4733100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07738e+03 1.20332e+04 2.73333e+01 7.88543e+01 -8.96759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44574e+04 -1.51252e+04 -1.24042e+05 3.06496e+04 -9.33922e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 -5.37575e+00 2.02985e-04 DD step 236659999 load imb.: force 22.1% Step Time Lambda 236660000 4733200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06018e+03 1.16548e+04 1.12965e+01 5.57999e+01 -8.93685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36412e+04 -1.50612e+04 -1.23289e+05 3.02967e+04 -9.29922e+04 Temperature Pressure (bar) Constr. rmsd 2.96729e+02 -1.66811e+00 1.98324e-04 DD step 236664999 load imb.: force 24.7% Step Time Lambda 236665000 4733300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96432e+03 1.16118e+04 2.00628e+01 6.49620e+01 -8.89582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41843e+04 -1.48496e+04 -1.23331e+05 3.05330e+04 -9.27980e+04 Temperature Pressure (bar) Constr. rmsd 2.99043e+02 2.10736e+01 1.99240e-04 DD step 236669999 load imb.: force 22.9% Step Time Lambda 236670000 4733400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99355e+03 1.18268e+04 1.95516e+01 7.68329e+01 -8.95645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34897e+04 -1.49615e+04 -1.23099e+05 3.05084e+04 -9.25905e+04 Temperature Pressure (bar) Constr. rmsd 2.98802e+02 -4.49309e+00 1.97909e-04 DD step 236674999 load imb.: force 24.9% Step Time Lambda 236675000 4733500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96826e+03 1.18736e+04 2.08727e+01 5.97324e+01 -8.97495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34441e+04 -1.50656e+04 -1.23337e+05 3.06489e+04 -9.26879e+04 Temperature Pressure (bar) Constr. rmsd 3.00178e+02 2.41270e+01 2.00548e-04 DD step 236679999 load imb.: force 27.6% Step Time Lambda 236680000 4733600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07101e+03 1.19491e+04 1.63665e+01 5.28797e+01 -8.97932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36241e+04 -1.50218e+04 -1.23350e+05 3.06569e+04 -9.26929e+04 Temperature Pressure (bar) Constr. rmsd 3.00257e+02 -6.15956e+01 1.96719e-04 DD step 236684999 load imb.: force 21.3% Step Time Lambda 236685000 4733700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18287e+03 1.20296e+04 3.27737e+01 6.53694e+01 -8.87943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44756e+04 -1.51101e+04 -1.23069e+05 3.07126e+04 -9.23569e+04 Temperature Pressure (bar) Constr. rmsd 3.00802e+02 -1.96165e+01 2.06176e-04 DD step 236689999 load imb.: force 25.6% Step Time Lambda 236690000 4733800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08146e+03 1.18578e+04 2.58704e+01 5.60178e+01 -8.96201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36079e+04 -1.49879e+04 -1.23195e+05 3.04403e+04 -9.27545e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 -5.26276e+01 1.94529e-04 DD step 236694999 load imb.: force 23.0% Step Time Lambda 236695000 4733900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02843e+03 1.21511e+04 1.45329e+01 5.87708e+01 -8.91133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41142e+04 -1.50851e+04 -1.23060e+05 3.06852e+04 -9.23745e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 -1.70884e+01 2.00663e-04 DD step 236699999 load imb.: force 22.6% Step Time Lambda 236700000 4734000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94492e+03 1.18988e+04 2.34513e+01 4.66543e+01 -8.91745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42836e+04 -1.51083e+04 -1.23653e+05 3.07697e+04 -9.28828e+04 Temperature Pressure (bar) Constr. rmsd 3.01362e+02 -2.54219e+01 1.92162e-04 DD step 236704999 load imb.: force 22.6% Step Time Lambda 236705000 4734100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03456e+03 1.18688e+04 1.95869e+01 7.23485e+01 -8.97364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39534e+04 -1.50713e+04 -1.23766e+05 3.05266e+04 -9.32393e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 -3.11295e+01 1.98195e-04 DD step 236709999 load imb.: force 26.7% Step Time Lambda 236710000 4734200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06755e+03 1.17950e+04 1.52784e+01 8.99001e+01 -8.95415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44576e+04 -1.50568e+04 -1.24088e+05 3.03317e+04 -9.37564e+04 Temperature Pressure (bar) Constr. rmsd 2.97072e+02 1.05552e+02 1.96180e-04 DD step 236714999 load imb.: force 22.5% Step Time Lambda 236715000 4734300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07763e+03 1.19286e+04 1.51667e+01 4.94488e+01 -8.95774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43359e+04 -1.50796e+04 -1.23922e+05 3.06464e+04 -9.32755e+04 Temperature Pressure (bar) Constr. rmsd 3.00154e+02 1.93277e+01 1.90941e-04 DD step 236719999 load imb.: force 25.6% Step Time Lambda 236720000 4734400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00557e+03 1.19400e+04 2.93780e+01 5.57613e+01 -8.88304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45010e+04 -1.50590e+04 -1.23360e+05 3.03909e+04 -9.29688e+04 Temperature Pressure (bar) Constr. rmsd 2.97652e+02 7.32787e+01 1.88918e-04 DD step 236724999 load imb.: force 21.3% Step Time Lambda 236725000 4734500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08544e+03 1.18489e+04 9.75555e+00 6.24946e+01 -8.89757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39594e+04 -1.50273e+04 -1.22956e+05 3.08136e+04 -9.21423e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 9.14727e+01 1.96235e-04 DD step 236729999 load imb.: force 23.3% Step Time Lambda 236730000 4734600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06557e+03 1.18831e+04 2.12032e+01 4.75669e+01 -8.92162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43490e+04 -1.50866e+04 -1.23634e+05 3.12339e+04 -9.24005e+04 Temperature Pressure (bar) Constr. rmsd 3.05908e+02 2.40632e+01 1.95942e-04 DD step 236734999 load imb.: force 22.5% Step Time Lambda 236735000 4734700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25994e+03 1.19391e+04 1.58068e+01 4.41287e+01 -8.95073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36255e+04 -1.51156e+04 -1.22990e+05 3.03605e+04 -9.26291e+04 Temperature Pressure (bar) Constr. rmsd 2.97354e+02 -7.26481e+01 1.86746e-04 DD step 236739999 load imb.: force 20.9% Step Time Lambda 236740000 4734800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10919e+03 1.18060e+04 2.66153e+01 5.49884e+01 -8.95389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38242e+04 -1.50549e+04 -1.23421e+05 3.10861e+04 -9.23351e+04 Temperature Pressure (bar) Constr. rmsd 3.04461e+02 -6.43221e+01 1.95584e-04 DD step 236744999 load imb.: force 24.8% Step Time Lambda 236745000 4734900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99477e+03 1.19979e+04 1.48749e+01 4.12921e+01 -8.92325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44435e+04 -1.48948e+04 -1.23522e+05 3.05912e+04 -9.29307e+04 Temperature Pressure (bar) Constr. rmsd 2.99614e+02 1.20028e+02 2.08164e-04 DD step 236749999 load imb.: force 22.0% Step Time Lambda 236750000 4735000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91688e+03 1.20870e+04 1.76129e+01 6.25941e+01 -8.92572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42850e+04 -1.49964e+04 -1.23455e+05 3.02190e+04 -9.32355e+04 Temperature Pressure (bar) Constr. rmsd 2.95968e+02 -5.41921e+01 1.96491e-04 DD step 236754999 load imb.: force 20.8% Step Time Lambda 236755000 4735100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99273e+03 1.17564e+04 2.17935e+01 6.41758e+01 -8.92184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39852e+04 -1.49466e+04 -1.23315e+05 3.08240e+04 -9.24910e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 -2.70277e+01 1.96137e-04 DD step 236759999 load imb.: force 21.4% Step Time Lambda 236760000 4735200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95292e+03 1.18048e+04 2.97889e+01 7.32366e+01 -8.92741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31735e+04 -1.48460e+04 -1.22433e+05 3.04535e+04 -9.19793e+04 Temperature Pressure (bar) Constr. rmsd 2.98265e+02 -3.89527e+00 1.97237e-04 DD step 236764999 load imb.: force 23.9% Step Time Lambda 236765000 4735300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11767e+03 1.17821e+04 1.85094e+01 5.25314e+01 -8.94304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35019e+04 -1.48699e+04 -1.22831e+05 3.10458e+04 -9.17856e+04 Temperature Pressure (bar) Constr. rmsd 3.04066e+02 3.19368e+01 2.00682e-04 DD step 236769999 load imb.: force 23.1% Step Time Lambda 236770000 4735400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91541e+03 1.18296e+04 2.00966e+01 8.35353e+01 -8.95223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43302e+04 -1.49880e+04 -1.23992e+05 3.05409e+04 -9.34509e+04 Temperature Pressure (bar) Constr. rmsd 2.99121e+02 1.68707e+01 1.94332e-04 DD step 236774999 load imb.: force 21.9% Step Time Lambda 236775000 4735500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11086e+03 1.18550e+04 1.68864e+01 4.60357e+01 -8.89771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39045e+04 -1.51860e+04 -1.23039e+05 3.09217e+04 -9.21172e+04 Temperature Pressure (bar) Constr. rmsd 3.02850e+02 1.00857e+02 1.96985e-04 DD step 236779999 load imb.: force 23.4% Step Time Lambda 236780000 4735600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87620e+03 1.20240e+04 1.18909e+01 5.62725e+01 -8.93037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41152e+04 -1.49215e+04 -1.23372e+05 3.08043e+04 -9.25677e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 1.25935e+01 1.92043e-04 DD step 236784999 load imb.: force 22.9% Step Time Lambda 236785000 4735700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04464e+03 1.20951e+04 2.72147e+01 5.55091e+01 -8.96687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40192e+04 -1.51659e+04 -1.23631e+05 3.09654e+04 -9.26659e+04 Temperature Pressure (bar) Constr. rmsd 3.03279e+02 -1.52577e+00 1.96379e-04 DD step 236789999 load imb.: force 26.6% Step Time Lambda 236790000 4735800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01361e+03 1.19127e+04 2.26995e+01 5.32631e+01 -8.95330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39097e+04 -1.49799e+04 -1.23420e+05 3.06779e+04 -9.27424e+04 Temperature Pressure (bar) Constr. rmsd 3.00463e+02 -4.94274e+01 1.95934e-04 DD step 236794999 load imb.: force 21.8% Step Time Lambda 236795000 4735900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02396e+03 1.22559e+04 7.50285e+00 7.49607e+01 -8.92085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44795e+04 -1.51762e+04 -1.23502e+05 3.07220e+04 -9.27799e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 6.42373e+01 1.92571e-04 DD step 236799999 load imb.: force 24.4% Step Time Lambda 236800000 4736000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14852e+03 1.19846e+04 1.41158e+01 7.37160e+01 -8.96286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43064e+04 -1.51119e+04 -1.23826e+05 3.09864e+04 -9.28395e+04 Temperature Pressure (bar) Constr. rmsd 3.03484e+02 5.72088e+00 1.95719e-04 DD step 236804999 load imb.: force 21.1% Step Time Lambda 236805000 4736100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91213e+03 1.19650e+04 2.75266e+01 5.90622e+01 -8.94656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37637e+04 -1.50119e+04 -1.23277e+05 3.01703e+04 -9.31071e+04 Temperature Pressure (bar) Constr. rmsd 2.95492e+02 5.02329e+01 1.97006e-04 DD step 236809999 load imb.: force 21.2% Step Time Lambda 236810000 4736200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23318e+03 1.19216e+04 1.11379e+01 5.27001e+01 -8.88086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38851e+04 -1.50678e+04 -1.22543e+05 3.07401e+04 -9.18029e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 -1.44480e+01 1.92916e-04 DD step 236814999 load imb.: force 22.5% Step Time Lambda 236815000 4736300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04947e+03 1.18119e+04 1.44952e+01 6.81872e+01 -8.93808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37599e+04 -1.50556e+04 -1.23252e+05 3.08603e+04 -9.23919e+04 Temperature Pressure (bar) Constr. rmsd 3.02249e+02 -9.60855e+00 1.93146e-04 DD step 236819999 load imb.: force 22.7% Step Time Lambda 236820000 4736400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01458e+03 1.19276e+04 2.27224e+01 4.98447e+01 -8.93981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40627e+04 -1.51229e+04 -1.23569e+05 3.10608e+04 -9.25080e+04 Temperature Pressure (bar) Constr. rmsd 3.04213e+02 -1.41136e+02 1.98140e-04 DD step 236824999 load imb.: force 23.3% Step Time Lambda 236825000 4736500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05485e+03 1.20387e+04 1.06229e+01 5.27742e+01 -8.89398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45953e+04 -1.52375e+04 -1.23616e+05 2.98319e+04 -9.37837e+04 Temperature Pressure (bar) Constr. rmsd 2.92177e+02 -5.80883e+01 1.92555e-04 DD step 236829999 load imb.: force 23.4% Step Time Lambda 236830000 4736600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00075e+03 1.18764e+04 2.33883e+01 6.01597e+01 -8.90867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42310e+04 -1.51119e+04 -1.23469e+05 3.03624e+04 -9.31064e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 -3.48591e+01 1.94308e-04 DD step 236834999 load imb.: force 27.7% Step Time Lambda 236835000 4736700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12695e+03 1.16728e+04 1.71256e+01 6.77838e+01 -8.94540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39818e+04 -1.49050e+04 -1.23456e+05 3.04883e+04 -9.29679e+04 Temperature Pressure (bar) Constr. rmsd 2.98605e+02 -2.28238e+01 1.91315e-04 DD step 236839999 load imb.: force 23.8% Step Time Lambda 236840000 4736800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01819e+03 1.19342e+04 1.10379e+01 7.58339e+01 -8.97356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44400e+04 -1.51275e+04 -1.24264e+05 3.12188e+04 -9.30450e+04 Temperature Pressure (bar) Constr. rmsd 3.05761e+02 7.65886e+01 2.03702e-04 DD step 236844999 load imb.: force 21.2% Step Time Lambda 236845000 4736900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88208e+03 1.19914e+04 1.94621e+01 6.09452e+01 -8.95525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41445e+04 -1.50023e+04 -1.23745e+05 3.05897e+04 -9.31558e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 4.67175e+01 1.91471e-04 DD step 236849999 load imb.: force 22.5% Step Time Lambda 236850000 4737000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14610e+03 1.15765e+04 1.45791e+01 6.40898e+01 -8.93205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32963e+04 -1.48798e+04 -1.22695e+05 3.03628e+04 -9.23326e+04 Temperature Pressure (bar) Constr. rmsd 2.97377e+02 -3.35757e+01 1.96756e-04 DD step 236854999 load imb.: force 24.3% Step Time Lambda 236855000 4737100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05824e+03 1.21189e+04 1.13095e+01 6.66950e+01 -8.89359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48637e+04 -1.51833e+04 -1.23728e+05 3.01396e+04 -9.35882e+04 Temperature Pressure (bar) Constr. rmsd 2.95190e+02 -5.09906e+01 1.82149e-04 DD step 236859999 load imb.: force 20.9% Step Time Lambda 236860000 4737200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08954e+03 1.18552e+04 1.61679e+01 7.67744e+01 -8.95411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39334e+04 -1.50032e+04 -1.23440e+05 3.02960e+04 -9.31440e+04 Temperature Pressure (bar) Constr. rmsd 2.96722e+02 3.84379e+01 2.02610e-04 DD step 236864999 load imb.: force 19.7% Step Time Lambda 236865000 4737300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09937e+03 1.17086e+04 2.26698e+01 7.47134e+01 -8.95375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36427e+04 -1.49128e+04 -1.23188e+05 3.09354e+04 -9.22523e+04 Temperature Pressure (bar) Constr. rmsd 3.02985e+02 -7.58889e+01 1.86287e-04 DD step 236869999 load imb.: force 24.1% Step Time Lambda 236870000 4737400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97049e+03 1.20588e+04 2.57166e+01 6.36697e+01 -8.85592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41570e+04 -1.51073e+04 -1.22705e+05 3.04984e+04 -9.22064e+04 Temperature Pressure (bar) Constr. rmsd 2.98705e+02 -6.85742e+01 1.94174e-04 DD step 236874999 load imb.: force 26.6% Step Time Lambda 236875000 4737500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04122e+03 1.18454e+04 2.03223e+01 8.01693e+01 -8.94197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37378e+04 -1.49332e+04 -1.23104e+05 3.06034e+04 -9.25002e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 4.94601e+01 1.95860e-04 DD step 236879999 load imb.: force 23.7% Step Time Lambda 236880000 4737600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93156e+03 1.19191e+04 1.44752e+01 4.51600e+01 -8.93090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42077e+04 -1.49834e+04 -1.23590e+05 3.11206e+04 -9.24692e+04 Temperature Pressure (bar) Constr. rmsd 3.04799e+02 1.02554e+02 2.05417e-04 DD step 236884999 load imb.: force 27.9% Step Time Lambda 236885000 4737700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01542e+03 1.19421e+04 3.61402e+01 6.90628e+01 -8.90920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40922e+04 -1.49954e+04 -1.23117e+05 3.04496e+04 -9.26672e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 3.24175e+01 1.93639e-04 DD step 236889999 load imb.: force 24.8% Step Time Lambda 236890000 4737800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87172e+03 1.18507e+04 2.80718e+01 6.08886e+01 -8.93225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41726e+04 -1.49783e+04 -1.23662e+05 3.08012e+04 -9.28608e+04 Temperature Pressure (bar) Constr. rmsd 3.01670e+02 2.58362e+01 2.14286e-04 DD step 236894999 load imb.: force 25.3% Step Time Lambda 236895000 4737900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09727e+03 1.18690e+04 1.13612e+01 5.96132e+01 -8.92838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40237e+04 -1.50450e+04 -1.23315e+05 3.04566e+04 -9.28587e+04 Temperature Pressure (bar) Constr. rmsd 2.98295e+02 2.83324e+01 2.09376e-04 DD step 236899999 load imb.: force 23.4% Step Time Lambda 236900000 4738000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10407e+03 1.17374e+04 2.06583e+01 4.03468e+01 -8.89397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40495e+04 -1.50271e+04 -1.23114e+05 3.05779e+04 -9.25360e+04 Temperature Pressure (bar) Constr. rmsd 2.99483e+02 -2.54066e+00 2.01989e-04 DD step 236904999 load imb.: force 24.9% Step Time Lambda 236905000 4738100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11997e+03 1.20464e+04 1.68969e+01 5.22138e+01 -8.96758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46258e+04 -1.51936e+04 -1.24260e+05 3.05391e+04 -9.37207e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 1.09817e+02 2.07317e-04 DD step 236909999 load imb.: force 21.6% Step Time Lambda 236910000 4738200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20308e+03 1.18339e+04 1.70444e+01 7.57335e+01 -8.98818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35577e+04 -1.50371e+04 -1.23347e+05 3.01022e+04 -9.32446e+04 Temperature Pressure (bar) Constr. rmsd 2.94825e+02 -6.17634e+01 1.85732e-04 DD step 236914999 load imb.: force 22.1% Step Time Lambda 236915000 4738300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88255e+03 1.20200e+04 2.00104e+01 7.80989e+01 -8.89816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41838e+04 -1.50984e+04 -1.23263e+05 3.03355e+04 -9.29278e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 3.08022e+01 2.07784e-04 DD step 236919999 load imb.: force 20.8% Step Time Lambda 236920000 4738400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05900e+03 1.19107e+04 2.67199e+01 5.73434e+01 -8.95463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39153e+04 -1.51220e+04 -1.23530e+05 3.07169e+04 -9.28129e+04 Temperature Pressure (bar) Constr. rmsd 3.00844e+02 9.05230e+00 2.02479e-04 DD step 236924999 load imb.: force 19.5% Step Time Lambda 236925000 4738500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16899e+03 1.17935e+04 4.69661e+00 5.98633e+01 -8.95434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36543e+04 -1.49623e+04 -1.23133e+05 3.03564e+04 -9.27765e+04 Temperature Pressure (bar) Constr. rmsd 2.97314e+02 -1.98279e+01 1.88983e-04 DD step 236929999 load imb.: force 24.1% Step Time Lambda 236930000 4738600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01766e+03 1.18195e+04 2.01298e+01 7.83755e+01 -8.97688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38851e+04 -1.48998e+04 -1.23618e+05 3.04642e+04 -9.31539e+04 Temperature Pressure (bar) Constr. rmsd 2.98370e+02 9.32807e+00 2.04604e-04 DD step 236934999 load imb.: force 25.4% Step Time Lambda 236935000 4738700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11417e+03 1.19843e+04 9.29543e+00 3.73883e+01 -8.85757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45440e+04 -1.51486e+04 -1.23123e+05 3.09961e+04 -9.21271e+04 Temperature Pressure (bar) Constr. rmsd 3.03579e+02 1.99184e+01 1.96351e-04 DD step 236939999 load imb.: force 22.1% Step Time Lambda 236940000 4738800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12182e+03 1.18921e+04 9.00766e+00 6.90372e+01 -8.98715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36853e+04 -1.49769e+04 -1.23442e+05 3.04463e+04 -9.29956e+04 Temperature Pressure (bar) Constr. rmsd 2.98194e+02 -4.71624e+01 1.95312e-04 DD step 236944999 load imb.: force 21.8% Step Time Lambda 236945000 4738900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04910e+03 1.19616e+04 5.68718e+00 6.79819e+01 -8.95092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43810e+04 -1.50176e+04 -1.23823e+05 3.07775e+04 -9.30459e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 -5.27026e+01 1.97929e-04 DD step 236949999 load imb.: force 22.0% Step Time Lambda 236950000 4739000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07533e+03 1.21484e+04 2.00937e+01 3.10579e+01 -8.92609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38983e+04 -1.50540e+04 -1.22938e+05 3.03939e+04 -9.25443e+04 Temperature Pressure (bar) Constr. rmsd 2.97681e+02 1.06800e+02 1.99399e-04 DD step 236954999 load imb.: force 22.1% Step Time Lambda 236955000 4739100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97674e+03 1.18445e+04 1.61912e+01 4.12452e+01 -8.90964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39068e+04 -1.50774e+04 -1.23202e+05 3.05459e+04 -9.26561e+04 Temperature Pressure (bar) Constr. rmsd 2.99170e+02 2.48567e+01 1.92479e-04 DD step 236959999 load imb.: force 18.6% Step Time Lambda 236960000 4739200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02185e+03 1.19023e+04 1.36824e+01 7.84479e+01 -8.92809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41670e+04 -1.50712e+04 -1.23503e+05 3.11149e+04 -9.23879e+04 Temperature Pressure (bar) Constr. rmsd 3.04743e+02 3.16661e+01 1.86133e-04 DD step 236964999 load imb.: force 22.4% Step Time Lambda 236965000 4739300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08681e+03 1.18274e+04 1.59148e+01 7.27753e+01 -8.95105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38291e+04 -1.50529e+04 -1.23390e+05 3.05780e+04 -9.28115e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 -6.69725e+01 2.06473e-04 DD step 236969999 load imb.: force 23.3% Step Time Lambda 236970000 4739400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13718e+03 1.19381e+04 1.25283e+01 6.54861e+01 -8.93763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43989e+04 -1.50041e+04 -1.23626e+05 3.04263e+04 -9.31997e+04 Temperature Pressure (bar) Constr. rmsd 2.97999e+02 1.05275e+02 1.90906e-04 DD step 236974999 load imb.: force 22.0% Step Time Lambda 236975000 4739500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03644e+03 1.18748e+04 1.44046e+01 4.88912e+01 -8.99317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40368e+04 -1.51256e+04 -1.24120e+05 3.09189e+04 -9.32008e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 -2.96225e+01 1.92413e-04 DD step 236979999 load imb.: force 22.4% Step Time Lambda 236980000 4739600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14530e+03 1.20796e+04 2.00802e+01 8.58876e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34608e+04 -1.51015e+04 -1.22383e+05 3.02713e+04 -9.21115e+04 Temperature Pressure (bar) Constr. rmsd 2.96480e+02 -3.40503e+01 1.89729e-04 DD step 236984999 load imb.: force 21.2% Step Time Lambda 236985000 4739700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02095e+03 1.19934e+04 1.98664e+01 5.94189e+01 -8.92647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38637e+04 -1.50070e+04 -1.23042e+05 3.06139e+04 -9.24279e+04 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 4.90287e+01 2.09292e-04 DD step 236989999 load imb.: force 22.7% Step Time Lambda 236990000 4739800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17570e+03 1.19247e+04 1.71675e+01 8.06191e+01 -8.92918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38893e+04 -1.50482e+04 -1.23031e+05 3.06452e+04 -9.23859e+04 Temperature Pressure (bar) Constr. rmsd 3.00143e+02 5.27581e+01 2.06396e-04 DD step 236994999 load imb.: force 24.5% Step Time Lambda 236995000 4739900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95965e+03 1.18736e+04 1.15950e+01 7.13502e+01 -8.93196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42601e+04 -1.50345e+04 -1.23698e+05 3.05838e+04 -9.31142e+04 Temperature Pressure (bar) Constr. rmsd 2.99541e+02 9.11827e+00 1.88395e-04 DD step 236999999 load imb.: force 24.7% Step Time Lambda 237000000 4740000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14221e+03 1.18249e+04 1.31211e+01 7.24386e+01 -8.86912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38533e+04 -1.50458e+04 -1.22538e+05 3.08974e+04 -9.16402e+04 Temperature Pressure (bar) Constr. rmsd 3.02612e+02 -2.12807e+01 2.06120e-04 DD step 237004999 load imb.: force 24.5% Step Time Lambda 237005000 4740100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95204e+03 1.21034e+04 1.90781e+01 5.09599e+01 -8.89000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47828e+04 -1.51036e+04 -1.23661e+05 3.05754e+04 -9.30855e+04 Temperature Pressure (bar) Constr. rmsd 2.99458e+02 -1.48924e+01 1.88198e-04 DD step 237009999 load imb.: force 20.5% Step Time Lambda 237010000 4740200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17328e+03 1.20544e+04 1.92649e+01 3.49206e+01 -8.97442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39113e+04 -1.50878e+04 -1.23461e+05 3.12078e+04 -9.22537e+04 Temperature Pressure (bar) Constr. rmsd 3.05652e+02 8.76804e+01 1.91526e-04 DD step 237014999 load imb.: force 28.3% Step Time Lambda 237015000 4740300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07460e+03 1.18106e+04 1.03909e+01 4.57363e+01 -8.94693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43489e+04 -1.49380e+04 -1.23815e+05 3.05453e+04 -9.32696e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -8.55664e+01 1.91422e-04 DD step 237019999 load imb.: force 23.9% Step Time Lambda 237020000 4740400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16605e+03 1.20327e+04 1.31034e+01 7.95584e+01 -8.98893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38276e+04 -1.51267e+04 -1.23552e+05 3.03301e+04 -9.32222e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 1.37482e+01 1.92688e-04 DD step 237024999 load imb.: force 22.4% Step Time Lambda 237025000 4740500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10228e+03 1.18750e+04 1.75329e+01 5.66746e+01 -8.93483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44767e+04 -1.51546e+04 -1.23928e+05 3.05129e+04 -9.34152e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 6.60637e+00 2.02131e-04 DD step 237029999 load imb.: force 24.8% Step Time Lambda 237030000 4740600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96988e+03 1.21528e+04 2.33784e+01 4.66419e+01 -8.88396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41865e+04 -1.51575e+04 -1.22991e+05 3.10379e+04 -9.19530e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 -1.21729e+01 2.07080e-04 DD step 237034999 load imb.: force 23.1% Step Time Lambda 237035000 4740700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09153e+03 1.18092e+04 2.00672e+01 6.02210e+01 -8.93959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45441e+04 -1.50043e+04 -1.23963e+05 3.08676e+04 -9.30956e+04 Temperature Pressure (bar) Constr. rmsd 3.02321e+02 2.25763e+01 2.02074e-04 DD step 237039999 load imb.: force 23.6% Step Time Lambda 237040000 4740800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00442e+03 1.17010e+04 3.34354e+01 4.54765e+01 -8.96078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33768e+04 -1.49033e+04 -1.23104e+05 3.06393e+04 -9.24643e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 -9.82725e+00 2.06496e-04 Writing checkpoint, step 237040285 at Thu Apr 9 13:24:43 2015 DD step 237044999 load imb.: force 22.6% Step Time Lambda 237045000 4740900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15861e+03 1.19575e+04 1.21635e+01 6.89058e+01 -8.91644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39887e+04 -1.51139e+04 -1.23070e+05 3.07623e+04 -9.23075e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 -1.34748e+00 1.94283e-04 DD step 237049999 load imb.: force 24.7% Step Time Lambda 237050000 4741000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04630e+03 1.18634e+04 2.44534e+01 6.00913e+01 -8.96310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41697e+04 -1.50014e+04 -1.23808e+05 3.04897e+04 -9.33181e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 5.74021e+01 2.13800e-04 DD step 237054999 load imb.: force 20.6% Step Time Lambda 237055000 4741100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07160e+03 1.21229e+04 2.06770e+01 6.41540e+01 -8.91621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41421e+04 -1.51040e+04 -1.23129e+05 3.02983e+04 -9.28307e+04 Temperature Pressure (bar) Constr. rmsd 2.96744e+02 -6.11035e+01 1.83691e-04 DD step 237059999 load imb.: force 23.4% Step Time Lambda 237060000 4741200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15266e+03 1.18584e+04 2.37299e+01 5.20643e+01 -8.94344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47670e+04 -1.51246e+04 -1.24239e+05 3.04041e+04 -9.38350e+04 Temperature Pressure (bar) Constr. rmsd 2.97781e+02 6.61077e+01 2.03590e-04 DD step 237064999 load imb.: force 21.3% Step Time Lambda 237065000 4741300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27832e+03 1.18982e+04 2.55161e+01 6.76040e+01 -8.92487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38175e+04 -1.51457e+04 -1.22942e+05 3.03524e+04 -9.25898e+04 Temperature Pressure (bar) Constr. rmsd 2.97275e+02 8.14566e+01 1.94701e-04 DD step 237069999 load imb.: force 20.2% Step Time Lambda 237070000 4741400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05568e+03 1.20118e+04 1.73145e+01 6.01904e+01 -8.93855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43125e+04 -1.51455e+04 -1.23698e+05 3.10221e+04 -9.26762e+04 Temperature Pressure (bar) Constr. rmsd 3.03834e+02 -2.07850e+01 2.02447e-04 DD step 237074999 load imb.: force 24.0% Step Time Lambda 237075000 4741500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21427e+03 1.17838e+04 2.23874e+01 4.35827e+01 -8.97184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36576e+04 -1.50048e+04 -1.23317e+05 3.10286e+04 -9.22882e+04 Temperature Pressure (bar) Constr. rmsd 3.03898e+02 -1.04164e+02 1.96565e-04 DD step 237079999 load imb.: force 22.2% Step Time Lambda 237080000 4741600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10485e+03 1.19445e+04 9.49293e+00 6.42933e+01 -8.98081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35645e+04 -1.50075e+04 -1.23257e+05 3.05295e+04 -9.27274e+04 Temperature Pressure (bar) Constr. rmsd 2.99009e+02 -2.83376e-01 1.89891e-04 DD step 237084999 load imb.: force 21.4% Step Time Lambda 237085000 4741700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87606e+03 1.16987e+04 2.08753e+01 8.08953e+01 -8.95215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37525e+04 -1.48823e+04 -1.23480e+05 3.08303e+04 -9.26495e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 1.22503e+02 2.09315e-04 DD step 237089999 load imb.: force 23.4% Step Time Lambda 237090000 4741800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23652e+03 1.19447e+04 2.76470e+01 4.91257e+01 -8.93868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37548e+04 -1.50887e+04 -1.22972e+05 3.11366e+04 -9.18356e+04 Temperature Pressure (bar) Constr. rmsd 3.04955e+02 3.53122e+01 1.92506e-04 DD step 237094999 load imb.: force 22.0% Step Time Lambda 237095000 4741900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05186e+03 1.20086e+04 1.83543e+01 6.26965e+01 -8.89327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41669e+04 -1.50635e+04 -1.23022e+05 3.07337e+04 -9.22878e+04 Temperature Pressure (bar) Constr. rmsd 3.01010e+02 5.28995e+00 2.06985e-04 DD step 237099999 load imb.: force 23.0% Step Time Lambda 237100000 4742000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95812e+03 1.17289e+04 1.86657e+01 6.53663e+01 -8.90849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32879e+04 -1.49145e+04 -1.22516e+05 3.08791e+04 -9.16371e+04 Temperature Pressure (bar) Constr. rmsd 3.02434e+02 4.82333e+01 2.09359e-04 DD step 237104999 load imb.: force 23.2% Step Time Lambda 237105000 4742100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03495e+03 1.19168e+04 1.77257e+01 5.78560e+01 -8.94432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38994e+04 -1.51224e+04 -1.23438e+05 3.08771e+04 -9.25606e+04 Temperature Pressure (bar) Constr. rmsd 3.02414e+02 -7.73358e+01 1.93070e-04 DD step 237109999 load imb.: force 23.3% Step Time Lambda 237110000 4742200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76434e+03 1.17315e+04 1.87240e+01 5.86770e+01 -8.91131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31615e+04 -1.47297e+04 -1.22431e+05 3.06141e+04 -9.18169e+04 Temperature Pressure (bar) Constr. rmsd 2.99838e+02 -3.38122e+01 2.00094e-04 DD step 237114999 load imb.: force 21.2% Step Time Lambda 237115000 4742300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93880e+03 1.17682e+04 2.83155e+01 5.79653e+01 -8.93166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39738e+04 -1.49395e+04 -1.23437e+05 3.08529e+04 -9.25836e+04 Temperature Pressure (bar) Constr. rmsd 3.02177e+02 7.74389e+00 1.94385e-04 DD step 237119999 load imb.: force 25.5% Step Time Lambda 237120000 4742400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89122e+03 1.17617e+04 1.04557e+01 8.98459e+01 -8.95208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31779e+04 -1.47775e+04 -1.22723e+05 3.05070e+04 -9.22160e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 -2.86755e+00 1.89211e-04 DD step 237124999 load imb.: force 21.9% Step Time Lambda 237125000 4742500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15659e+03 1.21234e+04 1.32167e+01 7.09467e+01 -8.89934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47931e+04 -1.50851e+04 -1.23507e+05 3.06430e+04 -9.28643e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 -2.90080e+01 2.00367e-04 DD step 237129999 load imb.: force 21.1% Step Time Lambda 237130000 4742600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93642e+03 1.18949e+04 1.71634e+01 4.41276e+01 -8.92427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42036e+04 -1.49374e+04 -1.23491e+05 3.05376e+04 -9.29536e+04 Temperature Pressure (bar) Constr. rmsd 2.99088e+02 8.13010e+01 1.92282e-04 DD step 237134999 load imb.: force 22.4% Step Time Lambda 237135000 4742700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04109e+03 1.17876e+04 2.49164e+01 5.07253e+01 -8.92982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38010e+04 -1.48659e+04 -1.23061e+05 3.11083e+04 -9.19525e+04 Temperature Pressure (bar) Constr. rmsd 3.04678e+02 1.05859e+02 1.99493e-04 DD step 237139999 load imb.: force 27.6% Step Time Lambda 237140000 4742800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02290e+03 1.18205e+04 1.31255e+01 6.08454e+01 -8.89390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39677e+04 -1.50437e+04 -1.23033e+05 3.06308e+04 -9.24022e+04 Temperature Pressure (bar) Constr. rmsd 3.00001e+02 -1.53672e+01 2.02630e-04 DD step 237144999 load imb.: force 25.0% Step Time Lambda 237145000 4742900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08411e+03 1.16864e+04 1.53975e+01 5.82626e+01 -8.93254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33861e+04 -1.50176e+04 -1.22885e+05 3.10592e+04 -9.18258e+04 Temperature Pressure (bar) Constr. rmsd 3.04197e+02 -7.34053e+01 1.99068e-04 DD step 237149999 load imb.: force 23.2% Step Time Lambda 237150000 4743000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04281e+03 1.18870e+04 1.60293e+01 5.65223e+01 -8.91383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36561e+04 -1.49370e+04 -1.22729e+05 3.05519e+04 -9.21771e+04 Temperature Pressure (bar) Constr. rmsd 2.99229e+02 4.26247e+01 2.00652e-04 DD step 237154999 load imb.: force 22.4% Step Time Lambda 237155000 4743100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92345e+03 1.18219e+04 2.03468e+01 4.86711e+01 -8.87404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43004e+04 -1.50730e+04 -1.23299e+05 3.11203e+04 -9.21791e+04 Temperature Pressure (bar) Constr. rmsd 3.04796e+02 -3.67944e+01 1.91900e-04 DD step 237159999 load imb.: force 23.7% Step Time Lambda 237160000 4743200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08523e+03 1.21944e+04 2.42081e+01 5.15567e+01 -8.93165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43076e+04 -1.52666e+04 -1.23535e+05 3.08812e+04 -9.26540e+04 Temperature Pressure (bar) Constr. rmsd 3.02454e+02 3.73915e+01 2.12595e-04 DD step 237164999 load imb.: force 22.0% Step Time Lambda 237165000 4743300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07930e+03 1.18164e+04 1.41474e+01 5.85065e+01 -8.89888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33704e+04 -1.49346e+04 -1.22326e+05 3.08596e+04 -9.14659e+04 Temperature Pressure (bar) Constr. rmsd 3.02243e+02 -2.49623e+01 1.96123e-04 DD step 237169999 load imb.: force 23.2% Step Time Lambda 237170000 4743400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03544e+03 1.19361e+04 1.68360e+01 5.26050e+01 -8.93195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34811e+04 -1.49917e+04 -1.22751e+05 3.05653e+04 -9.21859e+04 Temperature Pressure (bar) Constr. rmsd 2.99360e+02 -1.40914e+02 1.91005e-04 DD step 237174999 load imb.: force 22.6% Step Time Lambda 237175000 4743500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01464e+03 1.19095e+04 1.46185e+01 5.47637e+01 -8.89090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41756e+04 -1.50867e+04 -1.23178e+05 3.09359e+04 -9.22418e+04 Temperature Pressure (bar) Constr. rmsd 3.02990e+02 -2.97783e+01 2.02045e-04 DD step 237179999 load imb.: force 23.4% Step Time Lambda 237180000 4743600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10284e+03 1.18994e+04 1.14355e+01 5.19594e+01 -8.99040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33777e+04 -1.49319e+04 -1.23148e+05 3.09026e+04 -9.22454e+04 Temperature Pressure (bar) Constr. rmsd 3.02663e+02 -2.80882e+01 2.10630e-04 DD step 237184999 load imb.: force 21.3% Step Time Lambda 237185000 4743700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09763e+03 1.20897e+04 9.32669e+00 8.05247e+01 -9.00050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39888e+04 -1.50407e+04 -1.23757e+05 3.06211e+04 -9.31364e+04 Temperature Pressure (bar) Constr. rmsd 2.99906e+02 2.15670e+01 2.03704e-04 DD step 237189999 load imb.: force 21.9% Step Time Lambda 237190000 4743800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96987e+03 1.19554e+04 1.22570e+01 4.87794e+01 -8.91125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36474e+04 -1.49203e+04 -1.22694e+05 3.05314e+04 -9.21626e+04 Temperature Pressure (bar) Constr. rmsd 2.99027e+02 -3.47446e+01 1.80407e-04 DD step 237194999 load imb.: force 21.7% Step Time Lambda 237195000 4743900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91629e+03 1.18965e+04 1.52117e+01 4.19457e+01 -8.95307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39028e+04 -1.50386e+04 -1.23602e+05 3.07490e+04 -9.28533e+04 Temperature Pressure (bar) Constr. rmsd 3.01159e+02 -5.47043e+01 2.04433e-04 DD step 237199999 load imb.: force 20.9% Step Time Lambda 237200000 4744000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11218e+03 1.16637e+04 2.26211e+01 7.45029e+01 -8.89577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36177e+04 -1.50256e+04 -1.22728e+05 3.09253e+04 -9.18027e+04 Temperature Pressure (bar) Constr. rmsd 3.02886e+02 3.40416e+00 1.99698e-04 DD step 237204999 load imb.: force 24.6% Step Time Lambda 237205000 4744100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97175e+03 1.20107e+04 1.59375e+01 5.35280e+01 -8.93990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44970e+04 -1.50757e+04 -1.23920e+05 3.08794e+04 -9.30404e+04 Temperature Pressure (bar) Constr. rmsd 3.02436e+02 -1.32555e+02 1.95233e-04 DD step 237209999 load imb.: force 21.0% Step Time Lambda 237210000 4744200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07982e+03 1.19628e+04 1.75633e+01 5.72230e+01 -8.93236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42367e+04 -1.51089e+04 -1.23552e+05 3.04399e+04 -9.31118e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 5.23528e+01 2.04071e-04 DD step 237214999 load imb.: force 21.6% Step Time Lambda 237215000 4744300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09740e+03 1.21425e+04 1.51929e+01 5.10992e+01 -8.97716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37168e+04 -1.51103e+04 -1.23292e+05 3.08421e+04 -9.24504e+04 Temperature Pressure (bar) Constr. rmsd 3.02070e+02 -3.48550e+01 2.06854e-04 DD step 237219999 load imb.: force 23.1% Step Time Lambda 237220000 4744400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97465e+03 1.18314e+04 1.50337e+01 5.51818e+01 -8.90579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38387e+04 -1.50240e+04 -1.23044e+05 3.05684e+04 -9.24760e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -2.39836e+01 1.94843e-04 DD step 237224999 load imb.: force 24.1% Step Time Lambda 237225000 4744500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05474e+03 1.19655e+04 1.99364e+01 5.75951e+01 -8.96909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40887e+04 -1.49948e+04 -1.23677e+05 3.09973e+04 -9.26794e+04 Temperature Pressure (bar) Constr. rmsd 3.03591e+02 3.31918e+01 1.95571e-04 DD step 237229999 load imb.: force 23.4% Step Time Lambda 237230000 4744600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02453e+03 1.19165e+04 1.32873e+01 5.97578e+01 -8.90459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44011e+04 -1.50429e+04 -1.23476e+05 3.07456e+04 -9.27303e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 -7.96760e+01 1.88547e-04 DD step 237234999 load imb.: force 21.9% Step Time Lambda 237235000 4744700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22922e+03 1.18846e+04 1.03404e+01 6.53483e+01 -9.00997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41297e+04 -1.51425e+04 -1.24182e+05 3.06260e+04 -9.35564e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 -5.09958e+01 1.99542e-04 DD step 237239999 load imb.: force 21.6% Step Time Lambda 237240000 4744800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00710e+03 1.18763e+04 1.31123e+01 4.65839e+01 -8.95949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39983e+04 -1.49909e+04 -1.23641e+05 3.08151e+04 -9.28259e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 -6.75743e+00 2.02175e-04 DD step 237244999 load imb.: force 24.6% Step Time Lambda 237245000 4744900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14350e+03 1.19938e+04 1.16673e+01 6.33997e+01 -8.95660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42660e+04 -1.51907e+04 -1.23810e+05 3.07577e+04 -9.30526e+04 Temperature Pressure (bar) Constr. rmsd 3.01244e+02 5.38710e+01 2.05656e-04 DD step 237249999 load imb.: force 24.1% Step Time Lambda 237250000 4745000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10332e+03 1.17747e+04 1.97752e+01 6.75427e+01 -8.91863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46967e+04 -1.50560e+04 -1.23974e+05 3.06708e+04 -9.33028e+04 Temperature Pressure (bar) Constr. rmsd 3.00393e+02 -5.78150e+01 1.97714e-04 DD step 237254999 load imb.: force 21.8% Step Time Lambda 237255000 4745100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04729e+03 1.19313e+04 2.47071e+01 7.12231e+01 -8.94691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46521e+04 -1.48928e+04 -1.23939e+05 3.07393e+04 -9.32002e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 8.76000e+01 1.95455e-04 DD step 237259999 load imb.: force 24.4% Step Time Lambda 237260000 4745200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00025e+03 1.16417e+04 1.44895e+01 5.73865e+01 -8.98149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35575e+04 -1.50175e+04 -1.23676e+05 3.13451e+04 -9.23310e+04 Temperature Pressure (bar) Constr. rmsd 3.06998e+02 3.76940e+01 1.90827e-04 DD step 237264999 load imb.: force 24.4% Step Time Lambda 237265000 4745300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00504e+03 1.18705e+04 7.66403e+00 7.20527e+01 -8.97027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40256e+04 -1.50171e+04 -1.23790e+05 3.05561e+04 -9.32340e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 1.16995e+02 2.00706e-04 DD step 237269999 load imb.: force 23.5% Step Time Lambda 237270000 4745400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04669e+03 1.19866e+04 1.26986e+01 5.51446e+01 -8.97938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42050e+04 -1.51361e+04 -1.24034e+05 3.02958e+04 -9.37380e+04 Temperature Pressure (bar) Constr. rmsd 2.96720e+02 7.99658e+01 2.05027e-04 DD step 237274999 load imb.: force 23.4% Step Time Lambda 237275000 4745500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01241e+03 1.18809e+04 1.99787e+01 5.60181e+01 -8.93600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46101e+04 -1.50487e+04 -1.24049e+05 3.06430e+04 -9.34065e+04 Temperature Pressure (bar) Constr. rmsd 3.00121e+02 -5.08112e+00 1.95333e-04 DD step 237279999 load imb.: force 22.1% Step Time Lambda 237280000 4745600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00937e+03 1.18001e+04 1.20531e+01 5.75855e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37991e+04 -1.49072e+04 -1.23093e+05 3.06289e+04 -9.24638e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 -4.68463e+00 1.84335e-04 DD step 237284999 load imb.: force 23.0% Step Time Lambda 237285000 4745700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96600e+03 1.16405e+04 7.41221e+00 5.54691e+01 -8.94737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27037e+04 -1.47393e+04 -1.22247e+05 3.07093e+04 -9.15380e+04 Temperature Pressure (bar) Constr. rmsd 3.00770e+02 -1.61243e+02 1.84188e-04 DD step 237289999 load imb.: force 21.0% Step Time Lambda 237290000 4745800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01497e+03 1.19915e+04 1.32662e+01 7.67407e+01 -8.95835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38738e+04 -1.50270e+04 -1.23388e+05 3.09179e+04 -9.24700e+04 Temperature Pressure (bar) Constr. rmsd 3.02813e+02 -4.31515e+01 1.96954e-04 DD step 237294999 load imb.: force 23.4% Step Time Lambda 237295000 4745900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26904e+03 1.19320e+04 2.87866e+01 4.41539e+01 -8.95380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44342e+04 -1.51938e+04 -1.23892e+05 3.08722e+04 -9.30198e+04 Temperature Pressure (bar) Constr. rmsd 3.02366e+02 7.20336e+01 2.04372e-04 DD step 237299999 load imb.: force 21.3% Step Time Lambda 237300000 4746000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25664e+03 1.19542e+04 1.99828e+01 5.89530e+01 -8.92225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41477e+04 -1.50497e+04 -1.23130e+05 3.01085e+04 -9.30216e+04 Temperature Pressure (bar) Constr. rmsd 2.94886e+02 -4.34410e+01 1.92614e-04 DD step 237304999 load imb.: force 23.0% Step Time Lambda 237305000 4746100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08694e+03 1.18935e+04 3.11946e+01 5.90041e+01 -9.00060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37658e+04 -1.50025e+04 -1.23704e+05 3.06456e+04 -9.30581e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 -5.01412e+01 1.87986e-04 DD step 237309999 load imb.: force 21.5% Step Time Lambda 237310000 4746200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12525e+03 1.21095e+04 1.80490e+01 7.64641e+01 -8.93425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38431e+04 -1.52211e+04 -1.23077e+05 3.07855e+04 -9.22918e+04 Temperature Pressure (bar) Constr. rmsd 3.01517e+02 1.22455e+02 2.03007e-04 DD step 237314999 load imb.: force 21.0% Step Time Lambda 237315000 4746300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14630e+03 1.19038e+04 1.47315e+01 8.67696e+01 -8.99322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40450e+04 -1.51137e+04 -1.23939e+05 2.99797e+04 -9.39596e+04 Temperature Pressure (bar) Constr. rmsd 2.93624e+02 -5.26194e+01 1.99828e-04 DD step 237319999 load imb.: force 26.0% Step Time Lambda 237320000 4746400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07371e+03 1.18693e+04 1.31953e+01 7.69319e+01 -8.89218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38982e+04 -1.50359e+04 -1.22823e+05 3.11187e+04 -9.17040e+04 Temperature Pressure (bar) Constr. rmsd 3.04780e+02 -4.92722e+00 1.91186e-04 DD step 237324999 load imb.: force 21.3% Step Time Lambda 237325000 4746500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11077e+03 1.20656e+04 2.50472e+01 7.57654e+01 -8.99587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37560e+04 -1.51009e+04 -1.23538e+05 3.04749e+04 -9.30636e+04 Temperature Pressure (bar) Constr. rmsd 2.98474e+02 -1.13680e+02 1.98687e-04 DD step 237329999 load imb.: force 22.1% Step Time Lambda 237330000 4746600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05055e+03 1.19283e+04 1.27063e+01 7.16667e+01 -8.87685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42448e+04 -1.52113e+04 -1.23161e+05 3.08351e+04 -9.23262e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 -8.10203e+01 2.07909e-04 DD step 237334999 load imb.: force 23.4% Step Time Lambda 237335000 4746700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07748e+03 1.21555e+04 7.42007e+00 7.13654e+01 -8.95050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43807e+04 -1.52036e+04 -1.23778e+05 3.07747e+04 -9.30028e+04 Temperature Pressure (bar) Constr. rmsd 3.01411e+02 5.06428e+01 1.94297e-04 DD step 237339999 load imb.: force 24.7% Step Time Lambda 237340000 4746800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06696e+03 1.20914e+04 1.19119e+01 5.29429e+01 -8.90918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42440e+04 -1.50830e+04 -1.23196e+05 3.08214e+04 -9.23742e+04 Temperature Pressure (bar) Constr. rmsd 3.01868e+02 -1.46122e+01 2.05576e-04 DD step 237344999 load imb.: force 21.2% Step Time Lambda 237345000 4746900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08888e+03 1.22132e+04 1.79028e+01 5.71592e+01 -8.94014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39804e+04 -1.50781e+04 -1.23083e+05 3.05508e+04 -9.25319e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 -4.49961e+01 2.02263e-04 DD step 237349999 load imb.: force 22.7% Step Time Lambda 237350000 4747000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09122e+03 1.17927e+04 2.22105e+01 5.98732e+01 -8.92268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39507e+04 -1.49054e+04 -1.23117e+05 3.07356e+04 -9.23812e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 3.43651e+01 1.96387e-04 DD step 237354999 load imb.: force 24.4% Step Time Lambda 237355000 4747100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19671e+03 1.19212e+04 1.24689e+01 5.65555e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42976e+04 -1.49906e+04 -1.23558e+05 3.03852e+04 -9.31728e+04 Temperature Pressure (bar) Constr. rmsd 2.97596e+02 4.16081e+01 1.78933e-04 DD step 237359999 load imb.: force 25.8% Step Time Lambda 237360000 4747200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82525e+03 1.20010e+04 2.11325e+01 8.43468e+01 -8.94379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37032e+04 -1.49239e+04 -1.23133e+05 3.09742e+04 -9.21592e+04 Temperature Pressure (bar) Constr. rmsd 3.03364e+02 5.02137e+01 1.93594e-04 DD step 237364999 load imb.: force 25.8% Step Time Lambda 237365000 4747300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07291e+03 1.20133e+04 1.87506e+01 5.85679e+01 -8.96158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40006e+04 -1.50012e+04 -1.23454e+05 3.07726e+04 -9.26815e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 -7.80311e+01 2.05075e-04 DD step 237369999 load imb.: force 21.0% Step Time Lambda 237370000 4747400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97809e+03 1.16998e+04 1.19769e+01 7.48850e+01 -8.97451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33116e+04 -1.49154e+04 -1.23207e+05 3.03430e+04 -9.28645e+04 Temperature Pressure (bar) Constr. rmsd 2.97182e+02 -8.36243e+01 1.92084e-04 DD step 237374999 load imb.: force 22.5% Step Time Lambda 237375000 4747500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00653e+03 1.18701e+04 2.34727e+01 6.84677e+01 -8.91620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39064e+04 -1.50412e+04 -1.23141e+05 3.06682e+04 -9.24729e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 -6.84562e+01 1.97965e-04 DD step 237379999 load imb.: force 21.4% Step Time Lambda 237380000 4747600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20678e+03 1.17491e+04 9.67427e+00 7.20929e+01 -8.86055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37818e+04 -1.49503e+04 -1.22300e+05 3.08129e+04 -9.14871e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 -3.73286e+01 2.04359e-04 DD step 237384999 load imb.: force 24.3% Step Time Lambda 237385000 4747700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99339e+03 1.17463e+04 2.51972e+01 5.73772e+01 -8.89193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42061e+04 -1.51021e+04 -1.23405e+05 3.06641e+04 -9.27411e+04 Temperature Pressure (bar) Constr. rmsd 3.00328e+02 5.03727e+01 1.92319e-04 DD step 237389999 load imb.: force 22.2% Step Time Lambda 237390000 4747800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23090e+03 1.18416e+04 2.43409e+01 7.12903e+01 -8.99086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39823e+04 -1.51009e+04 -1.23824e+05 3.03826e+04 -9.34410e+04 Temperature Pressure (bar) Constr. rmsd 2.97571e+02 2.86722e+01 1.97301e-04 DD step 237394999 load imb.: force 21.9% Step Time Lambda 237395000 4747900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08309e+03 1.20937e+04 2.90029e+01 5.22965e+01 -8.94536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42016e+04 -1.51742e+04 -1.23571e+05 3.07297e+04 -9.28416e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 -6.09771e+01 1.95582e-04 DD step 237399999 load imb.: force 21.3% Step Time Lambda 237400000 4748000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99200e+03 1.19464e+04 2.06722e+01 5.52499e+01 -8.91834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40641e+04 -1.49358e+04 -1.23169e+05 3.05060e+04 -9.26631e+04 Temperature Pressure (bar) Constr. rmsd 2.98779e+02 3.07676e+01 1.82921e-04 DD step 237404999 load imb.: force 24.8% Step Time Lambda 237405000 4748100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25303e+03 1.19093e+04 1.02542e+01 6.69789e+01 -8.87519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40455e+04 -1.50913e+04 -1.22649e+05 3.07278e+04 -9.19214e+04 Temperature Pressure (bar) Constr. rmsd 3.00951e+02 9.11157e+00 2.05827e-04 DD step 237409999 load imb.: force 24.4% Step Time Lambda 237410000 4748200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06279e+03 1.16908e+04 1.72444e+01 6.38258e+01 -8.98068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32582e+04 -1.50128e+04 -1.23243e+05 3.09312e+04 -9.23120e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 2.24938e+01 2.01100e-04 DD step 237414999 load imb.: force 21.4% Step Time Lambda 237415000 4748300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03118e+03 1.22034e+04 1.41076e+01 4.57537e+01 -8.92411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43422e+04 -1.51858e+04 -1.23475e+05 3.11015e+04 -9.23732e+04 Temperature Pressure (bar) Constr. rmsd 3.04611e+02 9.28593e+01 2.06022e-04 DD step 237419999 load imb.: force 22.8% Step Time Lambda 237420000 4748400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10310e+03 1.16648e+04 2.04135e+01 7.44484e+01 -8.88869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43044e+04 -1.50243e+04 -1.23353e+05 3.06629e+04 -9.26900e+04 Temperature Pressure (bar) Constr. rmsd 3.00316e+02 2.84462e+01 1.89446e-04 DD step 237424999 load imb.: force 24.1% Step Time Lambda 237425000 4748500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07376e+03 1.16820e+04 1.48235e+01 4.71679e+01 -8.92570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34924e+04 -1.48318e+04 -1.22763e+05 3.07679e+04 -9.19955e+04 Temperature Pressure (bar) Constr. rmsd 3.01345e+02 7.95606e+01 1.90248e-04 DD step 237429999 load imb.: force 23.9% Step Time Lambda 237430000 4748600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12277e+03 1.20954e+04 1.53237e+01 7.47211e+01 -8.93460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43310e+04 -1.51695e+04 -1.23538e+05 3.03139e+04 -9.32244e+04 Temperature Pressure (bar) Constr. rmsd 2.96898e+02 -5.88842e+01 1.92742e-04 DD step 237434999 load imb.: force 21.8% Step Time Lambda 237435000 4748700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09740e+03 1.18743e+04 1.98882e+01 7.00436e+01 -8.96236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37591e+04 -1.50619e+04 -1.23383e+05 3.11474e+04 -9.22356e+04 Temperature Pressure (bar) Constr. rmsd 3.05061e+02 -5.22352e+01 1.99928e-04 DD step 237439999 load imb.: force 22.9% Step Time Lambda 237440000 4748800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04172e+03 1.17302e+04 1.03991e+01 8.70472e+01 -8.97343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33597e+04 -1.49239e+04 -1.23149e+05 3.08805e+04 -9.22680e+04 Temperature Pressure (bar) Constr. rmsd 3.02447e+02 2.34041e+01 1.91739e-04 DD step 237444999 load imb.: force 22.3% Step Time Lambda 237445000 4748900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10915e+03 1.16675e+04 2.05181e+01 5.30879e+01 -8.96809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36863e+04 -1.50329e+04 -1.23550e+05 3.02450e+04 -9.33048e+04 Temperature Pressure (bar) Constr. rmsd 2.96223e+02 -1.67896e+01 1.86555e-04 DD step 237449999 load imb.: force 23.5% Step Time Lambda 237450000 4749000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14781e+03 1.18213e+04 3.03425e+01 3.34232e+01 -8.90963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35485e+04 -1.51296e+04 -1.22741e+05 3.06680e+04 -9.20735e+04 Temperature Pressure (bar) Constr. rmsd 3.00366e+02 -2.63572e+01 1.85319e-04 DD step 237454999 load imb.: force 23.0% Step Time Lambda 237455000 4749100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11515e+03 1.19888e+04 1.88212e+01 8.23976e+01 -8.98062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44980e+04 -1.51052e+04 -1.24204e+05 3.05493e+04 -9.36548e+04 Temperature Pressure (bar) Constr. rmsd 2.99204e+02 1.47526e+01 2.00357e-04 DD step 237459999 load imb.: force 21.7% Step Time Lambda 237460000 4749200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21084e+03 1.16652e+04 1.02500e+01 7.86144e+01 -8.95856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33825e+04 -1.49476e+04 -1.22951e+05 3.07907e+04 -9.21601e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 3.00207e+00 1.91906e-04 DD step 237464999 load imb.: force 22.3% Step Time Lambda 237465000 4749300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87616e+03 1.19584e+04 1.35195e+01 6.01543e+01 -8.91967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41709e+04 -1.50027e+04 -1.23462e+05 3.06537e+04 -9.28083e+04 Temperature Pressure (bar) Constr. rmsd 3.00226e+02 -1.74400e+01 2.05366e-04 DD step 237469999 load imb.: force 22.1% Step Time Lambda 237470000 4749400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30814e+03 1.15489e+04 1.75043e+01 7.19459e+01 -8.95093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34885e+04 -1.49274e+04 -1.22979e+05 3.11118e+04 -9.18669e+04 Temperature Pressure (bar) Constr. rmsd 3.04712e+02 5.75006e+01 1.98805e-04 DD step 237474999 load imb.: force 26.2% Step Time Lambda 237475000 4749500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99207e+03 1.19537e+04 1.16313e+01 6.60814e+01 -8.97600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48106e+04 -1.49831e+04 -1.24530e+05 3.09325e+04 -9.35977e+04 Temperature Pressure (bar) Constr. rmsd 3.02956e+02 2.09843e+01 2.07451e-04 DD step 237479999 load imb.: force 20.0% Step Time Lambda 237480000 4749600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04064e+03 1.17724e+04 1.50350e+01 7.30392e+01 -8.96593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39456e+04 -1.49837e+04 -1.23687e+05 3.07604e+04 -9.29271e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 7.74586e+01 2.00295e-04 DD step 237484999 load imb.: force 21.4% Step Time Lambda 237485000 4749700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11324e+03 1.19078e+04 1.51769e+01 6.16945e+01 -8.96811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43873e+04 -1.50156e+04 -1.23986e+05 3.02908e+04 -9.36952e+04 Temperature Pressure (bar) Constr. rmsd 2.96672e+02 -5.61511e+01 1.81403e-04 DD step 237489999 load imb.: force 23.6% Step Time Lambda 237490000 4749800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96793e+03 1.18232e+04 2.72882e+01 6.74149e+01 -8.97786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42530e+04 -1.52261e+04 -1.24372e+05 3.06063e+04 -9.37657e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 1.14328e+02 1.87360e-04 DD step 237494999 load imb.: force 20.8% Step Time Lambda 237495000 4749900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98679e+03 1.19661e+04 2.34317e+01 5.67520e+01 -8.97182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34607e+04 -1.49570e+04 -1.23103e+05 3.02605e+04 -9.28423e+04 Temperature Pressure (bar) Constr. rmsd 2.96374e+02 -8.31756e+01 1.85460e-04 DD step 237499999 load imb.: force 24.3% Step Time Lambda 237500000 4750000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21442e+03 1.18219e+04 6.11249e+00 5.17108e+01 -8.93792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38903e+04 -1.49529e+04 -1.23128e+05 3.06606e+04 -9.24677e+04 Temperature Pressure (bar) Constr. rmsd 3.00293e+02 5.97812e+01 2.06637e-04 DD step 237504999 load imb.: force 23.3% Step Time Lambda 237505000 4750100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24443e+03 1.18685e+04 1.44104e+01 4.09075e+01 -8.99158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35869e+04 -1.50995e+04 -1.23434e+05 3.03842e+04 -9.30497e+04 Temperature Pressure (bar) Constr. rmsd 2.97587e+02 -6.93302e+01 1.86485e-04 Writing checkpoint, step 237505040 at Thu Apr 9 13:39:43 2015 DD step 237509999 load imb.: force 21.9% Step Time Lambda 237510000 4750200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15521e+03 1.20037e+04 1.55635e+01 5.72393e+01 -8.96160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.52352e+04 -1.24199e+05 3.10592e+04 -9.31400e+04 Temperature Pressure (bar) Constr. rmsd 3.04198e+02 4.68786e+01 1.99358e-04 DD step 237514999 load imb.: force 24.6% Step Time Lambda 237515000 4750300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06382e+03 1.16818e+04 9.27897e+00 4.39982e+01 -8.92301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35088e+04 -1.49367e+04 -1.22877e+05 3.09831e+04 -9.18937e+04 Temperature Pressure (bar) Constr. rmsd 3.03452e+02 -1.73053e+01 1.99240e-04 DD step 237519999 load imb.: force 24.0% Step Time Lambda 237520000 4750400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25514e+03 1.18933e+04 1.30609e+01 5.40764e+01 -8.97328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40884e+04 -1.50780e+04 -1.23684e+05 3.09641e+04 -9.27195e+04 Temperature Pressure (bar) Constr. rmsd 3.03266e+02 3.81298e+01 1.92659e-04 DD step 237524999 load imb.: force 20.9% Step Time Lambda 237525000 4750500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15850e+03 1.16219e+04 1.69684e+01 6.46869e+01 -8.90138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40280e+04 -1.50051e+04 -1.23185e+05 3.03653e+04 -9.28196e+04 Temperature Pressure (bar) Constr. rmsd 2.97401e+02 1.30973e+01 1.91481e-04 DD step 237529999 load imb.: force 20.2% Step Time Lambda 237530000 4750600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05778e+03 1.20585e+04 1.71608e+01 3.83553e+01 -8.98823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39801e+04 -1.50629e+04 -1.23754e+05 3.05592e+04 -9.31943e+04 Temperature Pressure (bar) Constr. rmsd 2.99300e+02 -9.84330e+01 1.93219e-04 DD step 237534999 load imb.: force 17.6% Step Time Lambda 237535000 4750700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01783e+03 1.19550e+04 1.55734e+01 5.98187e+01 -8.88454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37768e+04 -1.49645e+04 -1.22539e+05 3.02380e+04 -9.23006e+04 Temperature Pressure (bar) Constr. rmsd 2.96154e+02 -4.03329e+01 1.95643e-04 DD step 237539999 load imb.: force 21.5% Step Time Lambda 237540000 4750800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17053e+03 1.15781e+04 1.25708e+01 4.29674e+01 -8.89832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38550e+04 -1.49363e+04 -1.22970e+05 3.02644e+04 -9.27060e+04 Temperature Pressure (bar) Constr. rmsd 2.96413e+02 5.74466e+01 1.89189e-04 DD step 237544999 load imb.: force 19.9% Step Time Lambda 237545000 4750900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02225e+03 1.19375e+04 2.05851e+01 7.19769e+01 -8.93936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44378e+04 -1.49774e+04 -1.23756e+05 3.05677e+04 -9.31888e+04 Temperature Pressure (bar) Constr. rmsd 2.99383e+02 5.98450e+01 1.89138e-04 DD step 237549999 load imb.: force 23.7% Step Time Lambda 237550000 4751000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14210e+03 1.19438e+04 3.44553e+01 5.50577e+01 -8.98530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38215e+04 -1.50292e+04 -1.23528e+05 3.07637e+04 -9.27645e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 -3.69640e+01 1.96711e-04 DD step 237554999 load imb.: force 20.7% Step Time Lambda 237555000 4751100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01736e+03 1.17401e+04 2.38482e+01 6.71375e+01 -8.93383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41915e+04 -1.50205e+04 -1.23702e+05 3.05936e+04 -9.31083e+04 Temperature Pressure (bar) Constr. rmsd 2.99637e+02 -2.22729e+01 1.85574e-04 DD step 237559999 load imb.: force 23.6% Step Time Lambda 237560000 4751200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04121e+03 1.20780e+04 1.05050e+01 5.25269e+01 -8.92227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44289e+04 -1.51526e+04 -1.23622e+05 3.02553e+04 -9.33667e+04 Temperature Pressure (bar) Constr. rmsd 2.96323e+02 -1.15022e+01 1.93701e-04 DD step 237564999 load imb.: force 22.4% Step Time Lambda 237565000 4751300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93470e+03 1.19285e+04 2.26606e+01 5.89037e+01 -8.95567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38022e+04 -1.50020e+04 -1.23416e+05 3.02502e+04 -9.31660e+04 Temperature Pressure (bar) Constr. rmsd 2.96274e+02 -3.38668e+01 2.07132e-04 DD step 237569999 load imb.: force 25.8% Step Time Lambda 237570000 4751400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13388e+03 1.16558e+04 1.38831e+01 6.40361e+01 -8.92934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30677e+04 -1.49816e+04 -1.22475e+05 3.06596e+04 -9.18155e+04 Temperature Pressure (bar) Constr. rmsd 3.00283e+02 -3.05193e+01 2.00480e-04 DD step 237574999 load imb.: force 20.3% Step Time Lambda 237575000 4751500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04951e+03 1.17964e+04 1.54222e+01 4.75584e+01 -8.93916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42746e+04 -1.49922e+04 -1.23750e+05 3.06105e+04 -9.31390e+04 Temperature Pressure (bar) Constr. rmsd 2.99802e+02 2.94451e+01 1.91385e-04 DD step 237579999 load imb.: force 23.6% Step Time Lambda 237580000 4751600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36752e+03 1.19354e+04 2.26335e+01 5.76240e+01 -8.96051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41588e+04 -1.51747e+04 -1.23555e+05 3.02747e+04 -9.32807e+04 Temperature Pressure (bar) Constr. rmsd 2.96514e+02 9.39540e+01 2.00283e-04 DD step 237584999 load imb.: force 23.1% Step Time Lambda 237585000 4751700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00104e+03 1.19204e+04 1.23099e+01 6.52541e+01 -8.92572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41755e+04 -1.49787e+04 -1.23412e+05 3.07723e+04 -9.26400e+04 Temperature Pressure (bar) Constr. rmsd 3.01388e+02 7.93019e+01 1.90937e-04 DD step 237589999 load imb.: force 24.8% Step Time Lambda 237590000 4751800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16796e+03 1.18342e+04 3.12916e+00 5.91420e+01 -8.93768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39884e+04 -1.51658e+04 -1.23467e+05 3.05444e+04 -9.29222e+04 Temperature Pressure (bar) Constr. rmsd 2.99155e+02 7.23064e+01 1.90253e-04 DD step 237594999 load imb.: force 25.3% Step Time Lambda 237595000 4751900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07996e+03 1.18860e+04 1.01904e+01 4.96204e+01 -8.91286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45486e+04 -1.50763e+04 -1.23728e+05 3.06798e+04 -9.30481e+04 Temperature Pressure (bar) Constr. rmsd 3.00481e+02 -6.58221e+01 2.03005e-04 DD step 237599999 load imb.: force 26.4% Step Time Lambda 237600000 4752000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04615e+03 1.19549e+04 1.89548e+01 6.88918e+01 -8.93676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42393e+04 -1.50860e+04 -1.23604e+05 3.05237e+04 -9.30802e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 -5.83829e+00 2.02737e-04 DD step 237604999 load imb.: force 22.3% Step Time Lambda 237605000 4752100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06182e+03 1.19601e+04 2.56833e+01 5.67146e+01 -8.95883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38798e+04 -1.49768e+04 -1.23340e+05 3.06860e+04 -9.26545e+04 Temperature Pressure (bar) Constr. rmsd 3.00542e+02 1.92112e+01 1.94768e-04 DD step 237609999 load imb.: force 23.0% Step Time Lambda 237610000 4752200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17250e+03 1.19879e+04 1.77182e+01 5.33141e+01 -8.90067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39804e+04 -1.51222e+04 -1.22878e+05 3.07743e+04 -9.21035e+04 Temperature Pressure (bar) Constr. rmsd 3.01407e+02 1.44217e+00 1.94777e-04 DD step 237614999 load imb.: force 21.3% Step Time Lambda 237615000 4752300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12466e+03 1.17262e+04 2.25942e+01 5.36426e+01 -8.94987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38867e+04 -1.50178e+04 -1.23476e+05 3.05559e+04 -9.29202e+04 Temperature Pressure (bar) Constr. rmsd 2.99268e+02 6.04901e+01 1.93561e-04 DD step 237619999 load imb.: force 22.2% Step Time Lambda 237620000 4752400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22904e+03 1.16730e+04 3.01829e+01 4.39677e+01 -8.98750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35153e+04 -1.50117e+04 -1.23426e+05 3.06459e+04 -9.27799e+04 Temperature Pressure (bar) Constr. rmsd 3.00149e+02 9.53380e+00 1.82586e-04 DD step 237624999 load imb.: force 24.4% Step Time Lambda 237625000 4752500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14575e+03 1.19658e+04 1.76470e+01 4.78286e+01 -8.92641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44548e+04 -1.51066e+04 -1.23648e+05 3.01209e+04 -9.35275e+04 Temperature Pressure (bar) Constr. rmsd 2.95007e+02 1.79088e+01 1.88741e-04 DD step 237629999 load imb.: force 22.9% Step Time Lambda 237630000 4752600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07789e+03 1.18961e+04 1.43845e+01 6.71564e+01 -8.94620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41333e+04 -1.50213e+04 -1.23561e+05 3.08481e+04 -9.27130e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 5.43402e+01 1.91936e-04 DD step 237634999 load imb.: force 22.2% Step Time Lambda 237635000 4752700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00816e+03 1.17440e+04 1.01841e+01 4.55234e+01 -8.95812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39056e+04 -1.50386e+04 -1.23718e+05 3.03900e+04 -9.33276e+04 Temperature Pressure (bar) Constr. rmsd 2.97643e+02 7.96428e+01 1.97411e-04 DD step 237639999 load imb.: force 21.1% Step Time Lambda 237640000 4752800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11632e+03 1.19281e+04 1.93502e+01 4.73581e+01 -8.90442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39593e+04 -1.52356e+04 -1.23128e+05 3.06752e+04 -9.24528e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 9.62156e+01 2.03609e-04 DD step 237644999 load imb.: force 23.2% Step Time Lambda 237645000 4752900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01079e+03 1.17420e+04 2.38459e+01 4.99508e+01 -8.92260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47107e+04 -1.51570e+04 -1.24267e+05 3.06415e+04 -9.36256e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 -3.13989e+01 1.98463e-04 DD step 237649999 load imb.: force 26.4% Step Time Lambda 237650000 4753000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13973e+03 1.18606e+04 1.01321e+01 4.73313e+01 -8.92915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39476e+04 -1.51360e+04 -1.23317e+05 3.07960e+04 -9.25213e+04 Temperature Pressure (bar) Constr. rmsd 3.01620e+02 4.45586e+01 2.00978e-04 DD step 237654999 load imb.: force 19.9% Step Time Lambda 237655000 4753100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26897e+03 1.18467e+04 1.12022e+01 4.79619e+01 -8.99864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39427e+04 -1.51600e+04 -1.23914e+05 3.07241e+04 -9.31901e+04 Temperature Pressure (bar) Constr. rmsd 3.00916e+02 2.42350e+01 2.06153e-04 DD step 237659999 load imb.: force 22.9% Step Time Lambda 237660000 4753200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90318e+03 1.18287e+04 9.25805e+00 7.91085e+01 -8.93761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35475e+04 -1.49488e+04 -1.23052e+05 3.07571e+04 -9.22950e+04 Temperature Pressure (bar) Constr. rmsd 3.01239e+02 -8.81664e+01 2.02827e-04 DD step 237664999 load imb.: force 23.0% Step Time Lambda 237665000 4753300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11188e+03 1.21182e+04 2.63670e+01 5.12246e+01 -8.93536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.52898e+04 -1.24147e+05 3.09461e+04 -9.32012e+04 Temperature Pressure (bar) Constr. rmsd 3.03089e+02 1.33913e+01 2.00682e-04 DD step 237669999 load imb.: force 21.7% Step Time Lambda 237670000 4753400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82620e+03 1.18984e+04 1.81670e+01 6.91421e+01 -8.92338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42144e+04 -1.50173e+04 -1.23654e+05 3.05735e+04 -9.30801e+04 Temperature Pressure (bar) Constr. rmsd 2.99441e+02 9.61976e-01 1.89523e-04 DD step 237674999 load imb.: force 19.3% Step Time Lambda 237675000 4753500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99851e+03 1.21191e+04 2.52201e+01 4.36944e+01 -8.89443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46110e+04 -1.51475e+04 -1.23516e+05 3.08748e+04 -9.26415e+04 Temperature Pressure (bar) Constr. rmsd 3.02391e+02 1.40630e+02 2.02641e-04 DD step 237679999 load imb.: force 20.8% Step Time Lambda 237680000 4753600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17513e+03 1.20137e+04 1.53418e+01 6.39362e+01 -8.98686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41017e+04 -1.51089e+04 -1.23811e+05 3.11775e+04 -9.26335e+04 Temperature Pressure (bar) Constr. rmsd 3.05356e+02 -3.81197e+01 2.03139e-04 DD step 237684999 load imb.: force 22.4% Step Time Lambda 237685000 4753700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16599e+03 1.18895e+04 2.37466e+01 6.08653e+01 -8.99401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42274e+04 -1.50882e+04 -1.24116e+05 3.00058e+04 -9.41098e+04 Temperature Pressure (bar) Constr. rmsd 2.93880e+02 8.97379e+01 1.85099e-04 DD step 237689999 load imb.: force 19.6% Step Time Lambda 237690000 4753800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05127e+03 1.17879e+04 8.28480e+00 4.41224e+01 -8.96529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43407e+04 -1.49970e+04 -1.24099e+05 3.13211e+04 -9.27780e+04 Temperature Pressure (bar) Constr. rmsd 3.06762e+02 8.38898e+01 2.10195e-04 DD step 237694999 load imb.: force 28.4% Step Time Lambda 237695000 4753900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08766e+03 1.21087e+04 1.44697e+01 7.64947e+01 -8.94114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49339e+04 -1.50236e+04 -1.24082e+05 3.04627e+04 -9.36189e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 5.95609e+01 2.00435e-04 DD step 237699999 load imb.: force 22.6% Step Time Lambda 237700000 4754000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14081e+03 1.18116e+04 2.35214e+01 4.83153e+01 -8.91984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38442e+04 -1.50178e+04 -1.23036e+05 3.10481e+04 -9.19882e+04 Temperature Pressure (bar) Constr. rmsd 3.04088e+02 3.61370e+01 2.04844e-04 DD step 237704999 load imb.: force 22.9% Step Time Lambda 237705000 4754100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09204e+03 1.17580e+04 1.41200e+01 7.16000e+01 -8.88841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40962e+04 -1.50965e+04 -1.23141e+05 3.01986e+04 -9.29424e+04 Temperature Pressure (bar) Constr. rmsd 2.95769e+02 1.22288e+02 2.01671e-04 DD step 237709999 load imb.: force 25.8% Step Time Lambda 237710000 4754200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97015e+03 1.18010e+04 1.19009e+01 6.22051e+01 -8.91103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45307e+04 -1.49277e+04 -1.23723e+05 3.13349e+04 -9.23885e+04 Temperature Pressure (bar) Constr. rmsd 3.06897e+02 1.53988e+02 2.00722e-04 DD step 237714999 load imb.: force 24.9% Step Time Lambda 237715000 4754300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83604e+03 1.18745e+04 1.44228e+01 6.61715e+01 -8.97270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39759e+04 -1.49522e+04 -1.23864e+05 3.07989e+04 -9.30650e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 -2.72402e+01 1.88604e-04 DD step 237719999 load imb.: force 20.0% Step Time Lambda 237720000 4754400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09948e+03 1.16286e+04 8.09098e+00 6.54279e+01 -8.99133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31760e+04 -1.48391e+04 -1.23127e+05 3.05370e+04 -9.25897e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 -6.00819e+01 1.95538e-04 DD step 237724999 load imb.: force 18.1% Step Time Lambda 237725000 4754500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10661e+03 1.18891e+04 2.56111e+01 5.87248e+01 -8.89348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45569e+04 -1.49080e+04 -1.23320e+05 3.09501e+04 -9.23695e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 1.98342e+01 1.98701e-04 DD step 237729999 load imb.: force 20.2% Step Time Lambda 237730000 4754600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10626e+03 1.17809e+04 2.20550e+01 5.75329e+01 -8.93733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38497e+04 -1.50297e+04 -1.23286e+05 3.03236e+04 -9.29623e+04 Temperature Pressure (bar) Constr. rmsd 2.96993e+02 -1.39863e+02 2.05263e-04 DD step 237734999 load imb.: force 22.8% Step Time Lambda 237735000 4754700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09005e+03 1.16564e+04 1.08600e+01 5.08579e+01 -8.95783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36264e+04 -1.50428e+04 -1.23439e+05 3.07607e+04 -9.26787e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 -2.17420e+01 1.92453e-04 DD step 237739999 load imb.: force 22.3% Step Time Lambda 237740000 4754800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12390e+03 1.16703e+04 1.02408e+01 7.46989e+01 -8.95135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37304e+04 -1.49121e+04 -1.23277e+05 2.99454e+04 -9.33315e+04 Temperature Pressure (bar) Constr. rmsd 2.93289e+02 6.44489e+01 1.85870e-04 DD step 237744999 load imb.: force 23.0% Step Time Lambda 237745000 4754900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02627e+03 1.17501e+04 1.06996e+01 5.58249e+01 -8.93967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34820e+04 -1.48401e+04 -1.22876e+05 3.09625e+04 -9.19134e+04 Temperature Pressure (bar) Constr. rmsd 3.03250e+02 -2.41155e+01 2.01668e-04 DD step 237749999 load imb.: force 22.9% Step Time Lambda 237750000 4755000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11922e+03 1.19021e+04 1.67053e+01 7.29635e+01 -8.96353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41586e+04 -1.50945e+04 -1.23777e+05 3.03096e+04 -9.34678e+04 Temperature Pressure (bar) Constr. rmsd 2.96856e+02 -2.54715e+01 2.01017e-04 DD step 237754999 load imb.: force 23.5% Step Time Lambda 237755000 4755100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10124e+03 1.17906e+04 3.82088e+01 6.04193e+01 -8.95303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36372e+04 -1.49969e+04 -1.23174e+05 3.00230e+04 -9.31510e+04 Temperature Pressure (bar) Constr. rmsd 2.94048e+02 3.31025e+01 1.91285e-04 DD step 237759999 load imb.: force 22.7% Step Time Lambda 237760000 4755200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05892e+03 1.20265e+04 8.43141e+00 5.84465e+01 -8.96319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41576e+04 -1.50902e+04 -1.23727e+05 3.04457e+04 -9.32817e+04 Temperature Pressure (bar) Constr. rmsd 2.98188e+02 1.01583e+01 1.99266e-04 DD step 237764999 load imb.: force 23.9% Step Time Lambda 237765000 4755300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09129e+03 1.19038e+04 1.06536e+01 7.24743e+01 -8.89570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44740e+04 -1.50524e+04 -1.23405e+05 3.04615e+04 -9.29436e+04 Temperature Pressure (bar) Constr. rmsd 2.98343e+02 -1.46303e+01 1.96337e-04 DD step 237769999 load imb.: force 22.0% Step Time Lambda 237770000 4755400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29069e+03 1.19760e+04 1.09237e+01 6.71326e+01 -8.92910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41643e+04 -1.52462e+04 -1.23357e+05 3.08110e+04 -9.25457e+04 Temperature Pressure (bar) Constr. rmsd 3.01767e+02 -2.00030e+01 2.03035e-04 DD step 237774999 load imb.: force 25.6% Step Time Lambda 237775000 4755500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99368e+03 1.18940e+04 1.31975e+01 6.02350e+01 -8.93830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38047e+04 -1.50266e+04 -1.23253e+05 3.05806e+04 -9.26726e+04 Temperature Pressure (bar) Constr. rmsd 2.99509e+02 -3.90571e+01 2.00678e-04 DD step 237779999 load imb.: force 19.4% Step Time Lambda 237780000 4755600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04653e+03 1.18235e+04 7.50330e+00 4.34242e+01 -8.92446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37910e+04 -1.48325e+04 -1.22947e+05 3.05294e+04 -9.24178e+04 Temperature Pressure (bar) Constr. rmsd 2.99008e+02 -4.66703e+01 1.92185e-04 DD step 237784999 load imb.: force 23.0% Step Time Lambda 237785000 4755700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01450e+03 1.18026e+04 1.21498e+01 7.97574e+01 -8.93907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38040e+04 -1.49143e+04 -1.23200e+05 3.07971e+04 -9.24029e+04 Temperature Pressure (bar) Constr. rmsd 3.01630e+02 -5.59574e+01 2.05025e-04 DD step 237789999 load imb.: force 22.7% Step Time Lambda 237790000 4755800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08661e+03 1.18911e+04 1.91139e+01 6.45191e+01 -8.91916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40547e+04 -1.51355e+04 -1.23320e+05 3.10090e+04 -9.23113e+04 Temperature Pressure (bar) Constr. rmsd 3.03706e+02 2.08875e+00 1.93185e-04 DD step 237794999 load imb.: force 24.3% Step Time Lambda 237795000 4755900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23710e+03 1.17436e+04 1.14884e+01 4.17715e+01 -8.91006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37414e+04 -1.49526e+04 -1.22761e+05 3.05070e+04 -9.22535e+04 Temperature Pressure (bar) Constr. rmsd 2.98789e+02 7.84438e+00 1.99324e-04 DD step 237799999 load imb.: force 21.4% Step Time Lambda 237800000 4756000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88305e+03 1.17596e+04 2.27859e+01 4.88215e+01 -8.93438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32478e+04 -1.48753e+04 -1.22753e+05 3.04753e+04 -9.22774e+04 Temperature Pressure (bar) Constr. rmsd 2.98479e+02 -5.04473e+01 1.87162e-04 DD step 237804999 load imb.: force 24.3% Step Time Lambda 237805000 4756100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05870e+03 1.20516e+04 1.12379e+01 7.94080e+01 -8.89871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41471e+04 -1.51833e+04 -1.23117e+05 3.09126e+04 -9.22040e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 2.09156e+01 1.97072e-04 DD step 237809999 load imb.: force 19.9% Step Time Lambda 237810000 4756200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41386e+03 1.16101e+04 1.97610e+01 5.07353e+01 -9.00785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36971e+04 -1.51791e+04 -1.23860e+05 3.02408e+04 -9.36194e+04 Temperature Pressure (bar) Constr. rmsd 2.96182e+02 8.46947e+01 1.92066e-04 DD step 237814999 load imb.: force 22.4% Step Time Lambda 237815000 4756300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99282e+03 1.18237e+04 1.47251e+01 6.26798e+01 -8.95541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44416e+04 -1.49895e+04 -1.24091e+05 3.01624e+04 -9.39289e+04 Temperature Pressure (bar) Constr. rmsd 2.95414e+02 -8.09644e+01 1.88158e-04 DD step 237819999 load imb.: force 25.4% Step Time Lambda 237820000 4756400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12576e+03 1.19955e+04 2.37596e+01 6.00465e+01 -8.93062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39660e+04 -1.51198e+04 -1.23187e+05 3.06356e+04 -9.25514e+04 Temperature Pressure (bar) Constr. rmsd 3.00048e+02 -3.15950e+01 2.00218e-04 DD step 237824999 load imb.: force 22.2% Step Time Lambda 237825000 4756500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95336e+03 1.20299e+04 1.33513e+01 6.28076e+01 -8.95682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39970e+04 -1.50328e+04 -1.23539e+05 3.09211e+04 -9.26174e+04 Temperature Pressure (bar) Constr. rmsd 3.02844e+02 4.40140e+01 1.98120e-04 DD step 237829999 load imb.: force 24.7% Step Time Lambda 237830000 4756600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06755e+03 1.20251e+04 1.68378e+01 4.51006e+01 -8.93309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44428e+04 -1.51556e+04 -1.23775e+05 3.07227e+04 -9.30520e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -9.52644e+01 1.91298e-04 DD step 237834999 load imb.: force 21.1% Step Time Lambda 237835000 4756700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02965e+03 1.17613e+04 1.53732e+01 8.05580e+01 -8.91253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34711e+04 -1.49220e+04 -1.22631e+05 3.07958e+04 -9.18357e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 -1.23765e+01 1.86342e-04 DD step 237839999 load imb.: force 24.1% Step Time Lambda 237840000 4756800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04955e+03 1.17933e+04 1.95689e+01 4.90283e+01 -8.93543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44207e+04 -1.50726e+04 -1.23936e+05 3.03926e+04 -9.35436e+04 Temperature Pressure (bar) Constr. rmsd 2.97669e+02 -1.71191e-02 1.95833e-04 DD step 237844999 load imb.: force 24.5% Step Time Lambda 237845000 4756900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15537e+03 1.19094e+04 2.17084e+01 7.50829e+01 -8.87277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34495e+04 -1.50353e+04 -1.22051e+05 3.09412e+04 -9.11098e+04 Temperature Pressure (bar) Constr. rmsd 3.03041e+02 5.47104e+01 1.99982e-04 DD step 237849999 load imb.: force 22.4% Step Time Lambda 237850000 4757000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10097e+03 1.19036e+04 3.00759e+01 8.09870e+01 -8.95380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40171e+04 -1.50878e+04 -1.23527e+05 3.02299e+04 -9.32972e+04 Temperature Pressure (bar) Constr. rmsd 2.96075e+02 -1.10228e+01 1.90592e-04 DD step 237854999 load imb.: force 22.7% Step Time Lambda 237855000 4757100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96857e+03 1.17104e+04 1.00918e+01 6.16522e+01 -8.93058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36697e+04 -1.48874e+04 -1.23112e+05 3.12076e+04 -9.19046e+04 Temperature Pressure (bar) Constr. rmsd 3.05651e+02 5.37585e-01 1.99294e-04 DD step 237859999 load imb.: force 23.0% Step Time Lambda 237860000 4757200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04605e+03 1.16805e+04 1.13079e+01 6.11043e+01 -8.96547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40191e+04 -1.50658e+04 -1.23941e+05 3.05474e+04 -9.33933e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 1.51821e+01 2.05370e-04 DD step 237864999 load imb.: force 20.9% Step Time Lambda 237865000 4757300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99584e+03 1.18082e+04 1.57513e+01 3.70358e+01 -8.90348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39324e+04 -1.50331e+04 -1.23144e+05 3.07210e+04 -9.24225e+04 Temperature Pressure (bar) Constr. rmsd 3.00885e+02 -3.32465e+01 2.03282e-04 DD step 237869999 load imb.: force 25.9% Step Time Lambda 237870000 4757400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01061e+03 1.19669e+04 1.71424e+01 7.85007e+01 -8.87317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47904e+04 -1.51306e+04 -1.23579e+05 3.06439e+04 -9.29355e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 -2.88669e+01 2.03958e-04 DD step 237874999 load imb.: force 24.2% Step Time Lambda 237875000 4757500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06588e+03 1.18022e+04 2.27308e+01 5.67116e+01 -8.95019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38417e+04 -1.49530e+04 -1.23349e+05 3.07608e+04 -9.25882e+04 Temperature Pressure (bar) Constr. rmsd 3.01274e+02 2.18669e+01 2.03118e-04 DD step 237879999 load imb.: force 25.2% Step Time Lambda 237880000 4757600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23878e+03 1.17924e+04 2.33312e+01 4.95295e+01 -8.97533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41021e+04 -1.50453e+04 -1.23797e+05 3.04612e+04 -9.33354e+04 Temperature Pressure (bar) Constr. rmsd 2.98341e+02 6.66840e+01 1.87425e-04 DD step 237884999 load imb.: force 22.0% Step Time Lambda 237885000 4757700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02941e+03 1.19085e+04 1.64335e+01 5.66193e+01 -8.91514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46215e+04 -1.49896e+04 -1.23752e+05 3.01740e+04 -9.35775e+04 Temperature Pressure (bar) Constr. rmsd 2.95528e+02 2.37119e+01 1.90831e-04 DD step 237889999 load imb.: force 25.0% Step Time Lambda 237890000 4757800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20568e+03 1.18448e+04 2.02489e+01 6.71724e+01 -8.88601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37684e+04 -1.49498e+04 -1.22440e+05 3.06053e+04 -9.18351e+04 Temperature Pressure (bar) Constr. rmsd 2.99752e+02 5.13780e+01 1.87875e-04 DD step 237894999 load imb.: force 22.2% Step Time Lambda 237895000 4757900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31784e+03 1.21586e+04 1.18592e+01 8.18061e+01 -8.87719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.52312e+04 -1.23060e+05 3.03371e+04 -9.27233e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 -2.88597e+01 1.96946e-04 DD step 237899999 load imb.: force 22.9% Step Time Lambda 237900000 4758000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80180e+03 1.20575e+04 1.90730e+01 5.44075e+01 -8.84555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46157e+04 -1.50958e+04 -1.23234e+05 3.06005e+04 -9.26337e+04 Temperature Pressure (bar) Constr. rmsd 2.99705e+02 1.95793e+01 1.98439e-04 DD step 237904999 load imb.: force 22.4% Step Time Lambda 237905000 4758100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94669e+03 1.19353e+04 8.37029e+00 6.43701e+01 -8.87729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37811e+04 -1.48047e+04 -1.22404e+05 3.07052e+04 -9.16988e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 -1.94897e+01 2.03670e-04 DD step 237909999 load imb.: force 21.3% Step Time Lambda 237910000 4758200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15833e+03 1.19446e+04 1.33010e+01 5.78835e+01 -8.91871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36943e+04 -1.51170e+04 -1.22824e+05 3.03420e+04 -9.24823e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 -4.88246e+01 2.10940e-04 DD step 237914999 load imb.: force 25.8% Step Time Lambda 237915000 4758300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04807e+03 1.18028e+04 2.67889e+01 6.40726e+01 -8.92374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37544e+04 -1.49609e+04 -1.23011e+05 3.03912e+04 -9.26197e+04 Temperature Pressure (bar) Constr. rmsd 2.97655e+02 7.49508e+01 1.98913e-04 DD step 237919999 load imb.: force 21.8% Step Time Lambda 237920000 4758400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03348e+03 1.16996e+04 1.78417e+01 6.86481e+01 -8.93444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34391e+04 -1.48531e+04 -1.22817e+05 3.09953e+04 -9.18217e+04 Temperature Pressure (bar) Constr. rmsd 3.03571e+02 8.48391e+01 2.06429e-04 DD step 237924999 load imb.: force 25.0% Step Time Lambda 237925000 4758500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08563e+03 1.18360e+04 1.56780e+01 6.31457e+01 -8.87233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41556e+04 -1.49894e+04 -1.22868e+05 3.07033e+04 -9.21646e+04 Temperature Pressure (bar) Constr. rmsd 3.00712e+02 5.81942e+01 1.92089e-04 DD step 237929999 load imb.: force 24.4% Step Time Lambda 237930000 4758600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98195e+03 1.16448e+04 1.68324e+01 9.15535e+01 -8.93143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31388e+04 -1.50097e+04 -1.22728e+05 3.05740e+04 -9.21538e+04 Temperature Pressure (bar) Constr. rmsd 2.99445e+02 -7.60678e+01 2.02222e-04 DD step 237934999 load imb.: force 21.0% Step Time Lambda 237935000 4758700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09195e+03 1.19077e+04 1.37674e+01 7.13577e+01 -8.96438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46627e+04 -1.51273e+04 -1.24349e+05 3.08718e+04 -9.34773e+04 Temperature Pressure (bar) Constr. rmsd 3.02361e+02 5.72956e+00 1.95290e-04 DD step 237939999 load imb.: force 21.7% Step Time Lambda 237940000 4758800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04816e+03 1.19651e+04 1.52970e+01 6.15938e+01 -8.91828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40024e+04 -1.50574e+04 -1.23152e+05 3.09969e+04 -9.21556e+04 Temperature Pressure (bar) Constr. rmsd 3.03587e+02 1.76623e+01 2.04526e-04 DD step 237944999 load imb.: force 23.2% Step Time Lambda 237945000 4758900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99716e+03 1.18659e+04 1.15136e+01 5.46919e+01 -8.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41938e+04 -1.50631e+04 -1.23366e+05 3.06189e+04 -9.27469e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 1.98416e+01 1.96483e-04 DD step 237949999 load imb.: force 24.2% Step Time Lambda 237950000 4759000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03009e+03 1.20630e+04 1.08018e+01 4.51701e+01 -8.90916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39883e+04 -1.50786e+04 -1.23009e+05 3.04591e+04 -9.25502e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 -4.18909e+01 1.94062e-04 DD step 237954999 load imb.: force 23.5% Step Time Lambda 237955000 4759100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08435e+03 1.18134e+04 5.81487e+00 4.86543e+01 -8.91386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41316e+04 -1.49267e+04 -1.23245e+05 3.04046e+04 -9.28400e+04 Temperature Pressure (bar) Constr. rmsd 2.97786e+02 1.57511e+01 2.06312e-04 DD step 237959999 load imb.: force 24.1% Step Time Lambda 237960000 4759200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98442e+03 1.17182e+04 1.65370e+01 5.71728e+01 -8.94915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39427e+04 -1.49662e+04 -1.23624e+05 3.09825e+04 -9.26416e+04 Temperature Pressure (bar) Constr. rmsd 3.03446e+02 1.26553e+02 1.87072e-04 DD step 237964999 load imb.: force 22.0% Step Time Lambda 237965000 4759300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04041e+03 1.17942e+04 8.41060e+00 5.24378e+01 -8.92749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38216e+04 -1.49265e+04 -1.23127e+05 3.04188e+04 -9.27086e+04 Temperature Pressure (bar) Constr. rmsd 2.97925e+02 -2.18508e+01 1.90720e-04 Writing checkpoint, step 237968955 at Thu Apr 9 13:54:43 2015 DD step 237969999 load imb.: force 23.7% Step Time Lambda 237970000 4759400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82912e+03 1.21405e+04 1.64712e+01 6.32976e+01 -8.86509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43314e+04 -1.50992e+04 -1.23032e+05 3.04457e+04 -9.25863e+04 Temperature Pressure (bar) Constr. rmsd 2.98189e+02 1.35501e+01 1.91691e-04 DD step 237974999 load imb.: force 21.7% Step Time Lambda 237975000 4759500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10910e+03 1.18031e+04 1.94104e+01 6.13180e+01 -8.92046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39040e+04 -1.52056e+04 -1.23321e+05 3.07302e+04 -9.25911e+04 Temperature Pressure (bar) Constr. rmsd 3.00975e+02 9.86057e+00 2.06572e-04 DD step 237979999 load imb.: force 21.9% Step Time Lambda 237980000 4759600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07536e+03 1.19862e+04 1.56360e+01 6.59472e+01 -8.94217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41780e+04 -1.50999e+04 -1.23557e+05 3.06126e+04 -9.29440e+04 Temperature Pressure (bar) Constr. rmsd 2.99823e+02 4.79329e+01 2.07805e-04 DD step 237984999 load imb.: force 25.0% Step Time Lambda 237985000 4759700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18750e+03 1.20100e+04 2.60180e+01 7.03401e+01 -8.93903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41963e+04 -1.49833e+04 -1.23276e+05 3.08713e+04 -9.24048e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 9.20104e+01 1.92583e-04 DD step 237989999 load imb.: force 23.4% Step Time Lambda 237990000 4759800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26147e+03 1.18966e+04 1.46873e+01 8.48424e+01 -8.95627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39208e+04 -1.50963e+04 -1.23322e+05 3.07243e+04 -9.25979e+04 Temperature Pressure (bar) Constr. rmsd 3.00917e+02 8.76610e+01 1.91925e-04 DD step 237994999 load imb.: force 21.7% Step Time Lambda 237995000 4759900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13541e+03 1.17212e+04 1.30862e+01 7.75711e+01 -8.97561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30895e+04 -1.50098e+04 -1.22908e+05 3.09530e+04 -9.19551e+04 Temperature Pressure (bar) Constr. rmsd 3.03157e+02 -6.27193e+01 2.09290e-04 DD step 237999999 load imb.: force 24.1% Step Time Lambda 238000000 4760000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94657e+03 1.20255e+04 1.36233e+01 6.56522e+01 -8.90178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36740e+04 -1.51231e+04 -1.22763e+05 3.05607e+04 -9.22028e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 4.91394e+01 2.10365e-04 DD step 238004999 load imb.: force 21.1% Step Time Lambda 238005000 4760100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17080e+03 1.17975e+04 1.44939e+01 5.51042e+01 -8.98757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37673e+04 -1.50276e+04 -1.23633e+05 3.03593e+04 -9.32734e+04 Temperature Pressure (bar) Constr. rmsd 2.97343e+02 -1.11713e+02 1.87905e-04 DD step 238009999 load imb.: force 24.6% Step Time Lambda 238010000 4760200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93333e+03 1.21501e+04 8.62275e+00 6.72206e+01 -8.99132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40149e+04 -1.51327e+04 -1.23902e+05 3.06315e+04 -9.32700e+04 Temperature Pressure (bar) Constr. rmsd 3.00009e+02 -3.29127e+01 2.05805e-04 DD step 238014999 load imb.: force 26.1% Step Time Lambda 238015000 4760300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00952e+03 1.19090e+04 1.14281e+01 4.50431e+01 -8.94443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34592e+04 -1.49107e+04 -1.22839e+05 3.02261e+04 -9.26132e+04 Temperature Pressure (bar) Constr. rmsd 2.96037e+02 7.80449e+01 1.82378e-04 DD step 238019999 load imb.: force 22.1% Step Time Lambda 238020000 4760400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01060e+03 1.17346e+04 2.29470e+01 6.33650e+01 -8.94739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37798e+04 -1.48885e+04 -1.23311e+05 3.04261e+04 -9.28846e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 4.09861e+01 1.94397e-04 DD step 238024999 load imb.: force 24.3% Step Time Lambda 238025000 4760500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75574e+03 1.18159e+04 1.51814e+01 4.50043e+01 -8.93342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39020e+04 -1.49127e+04 -1.23517e+05 3.04997e+04 -9.30173e+04 Temperature Pressure (bar) Constr. rmsd 2.98717e+02 -1.41229e+01 1.88321e-04 DD step 238029999 load imb.: force 26.0% Step Time Lambda 238030000 4760600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11398e+03 1.20905e+04 6.65140e+00 6.14060e+01 -8.93594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50492e+04 -1.51074e+04 -1.24243e+05 3.02930e+04 -9.39505e+04 Temperature Pressure (bar) Constr. rmsd 2.96693e+02 5.75174e+01 2.01822e-04 DD step 238034999 load imb.: force 24.0% Step Time Lambda 238035000 4760700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96794e+03 1.18279e+04 2.37854e+01 4.95295e+01 -8.95866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37779e+04 -1.48843e+04 -1.23380e+05 3.08152e+04 -9.25645e+04 Temperature Pressure (bar) Constr. rmsd 3.01807e+02 8.41826e+01 1.92472e-04 DD step 238039999 load imb.: force 22.9% Step Time Lambda 238040000 4760800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02378e+03 1.18022e+04 1.46334e+01 6.55967e+01 -8.91689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37903e+04 -1.49189e+04 -1.22972e+05 3.02802e+04 -9.26916e+04 Temperature Pressure (bar) Constr. rmsd 2.96568e+02 6.07493e+01 1.94127e-04 DD step 238044999 load imb.: force 25.4% Step Time Lambda 238045000 4760900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10050e+03 1.17904e+04 2.04741e+01 6.80536e+01 -9.00402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38328e+04 -1.51089e+04 -1.24003e+05 3.04071e+04 -9.35955e+04 Temperature Pressure (bar) Constr. rmsd 2.97810e+02 2.24359e+00 2.02076e-04 DD step 238049999 load imb.: force 26.4% Step Time Lambda 238050000 4761000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00357e+03 1.16199e+04 2.03217e+01 5.27661e+01 -8.94912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31802e+04 -1.48864e+04 -1.22861e+05 3.08910e+04 -9.19702e+04 Temperature Pressure (bar) Constr. rmsd 3.02550e+02 9.11045e+01 1.95347e-04 DD step 238054999 load imb.: force 23.0% Step Time Lambda 238055000 4761100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85973e+03 1.18700e+04 1.69593e+01 5.50243e+01 -8.91883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36699e+04 -1.51994e+04 -1.23256e+05 3.09683e+04 -9.22876e+04 Temperature Pressure (bar) Constr. rmsd 3.03307e+02 -1.12136e+01 2.07015e-04 DD step 238059999 load imb.: force 24.9% Step Time Lambda 238060000 4761200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12375e+03 1.19635e+04 1.63710e+01 5.43952e+01 -8.90884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37596e+04 -1.50672e+04 -1.22757e+05 3.07631e+04 -9.19940e+04 Temperature Pressure (bar) Constr. rmsd 3.01298e+02 -2.08200e+01 1.88475e-04 DD step 238064999 load imb.: force 22.0% Step Time Lambda 238065000 4761300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04947e+03 1.19976e+04 7.61439e+00 4.77909e+01 -8.94754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37235e+04 -1.48130e+04 -1.22909e+05 3.06182e+04 -9.22912e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 8.80092e+01 1.95868e-04 DD step 238069999 load imb.: force 20.9% Step Time Lambda 238070000 4761400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12398e+03 1.19071e+04 2.27645e+01 6.15981e+01 -8.95270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43257e+04 -1.53116e+04 -1.24049e+05 3.05359e+04 -9.35130e+04 Temperature Pressure (bar) Constr. rmsd 2.99072e+02 4.49725e+01 2.01683e-04 DD step 238074999 load imb.: force 20.9% Step Time Lambda 238075000 4761500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28077e+03 1.18339e+04 1.31200e+01 6.86190e+01 -8.98459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36506e+04 -1.49201e+04 -1.23220e+05 3.06917e+04 -9.25284e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 2.22540e+01 2.02281e-04 DD step 238079999 load imb.: force 23.1% Step Time Lambda 238080000 4761600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05889e+03 1.19596e+04 2.06992e+01 4.82705e+01 -8.89161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42442e+04 -1.49140e+04 -1.22987e+05 3.09000e+04 -9.20869e+04 Temperature Pressure (bar) Constr. rmsd 3.02638e+02 9.78936e+01 1.98430e-04 DD step 238084999 load imb.: force 24.7% Step Time Lambda 238085000 4761700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13915e+03 1.20716e+04 2.32294e+01 5.21579e+01 -8.99377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38338e+04 -1.51940e+04 -1.23679e+05 3.09491e+04 -9.27303e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 -1.94049e+01 1.84537e-04 DD step 238089999 load imb.: force 21.0% Step Time Lambda 238090000 4761800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18636e+03 1.18173e+04 2.08759e+01 5.71488e+01 -8.95959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37553e+04 -1.49695e+04 -1.23239e+05 3.06146e+04 -9.26243e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 -1.83741e+01 2.01513e-04 DD step 238094999 load imb.: force 23.3% Step Time Lambda 238095000 4761900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85277e+03 1.20590e+04 6.02800e+00 6.34306e+01 -8.89317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43962e+04 -1.49533e+04 -1.23300e+05 3.06765e+04 -9.26234e+04 Temperature Pressure (bar) Constr. rmsd 3.00449e+02 7.48882e+00 1.87213e-04 DD step 238099999 load imb.: force 25.4% Step Time Lambda 238100000 4762000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09839e+03 1.19642e+04 1.54723e+01 6.86334e+01 -8.92823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36201e+04 -1.50604e+04 -1.22816e+05 3.06983e+04 -9.21178e+04 Temperature Pressure (bar) Constr. rmsd 3.00663e+02 -8.26045e+01 2.02732e-04 DD step 238104999 load imb.: force 22.8% Step Time Lambda 238105000 4762100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10795e+03 1.18042e+04 1.32178e+01 6.60933e+01 -8.91996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34037e+04 -1.49761e+04 -1.22588e+05 3.06489e+04 -9.19390e+04 Temperature Pressure (bar) Constr. rmsd 3.00179e+02 -1.21053e+01 1.99232e-04 DD step 238109999 load imb.: force 27.1% Step Time Lambda 238110000 4762200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05752e+03 1.18953e+04 1.74728e+01 4.97013e+01 -8.88464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38786e+04 -1.49497e+04 -1.22655e+05 3.09459e+04 -9.17089e+04 Temperature Pressure (bar) Constr. rmsd 3.03088e+02 4.36514e+01 1.96990e-04 DD step 238114999 load imb.: force 21.0% Step Time Lambda 238115000 4762300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16287e+03 1.17744e+04 1.11657e+01 3.90937e+01 -8.95204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31228e+04 -1.49366e+04 -1.22592e+05 3.08891e+04 -9.17032e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 -4.45435e+00 1.94734e-04 DD step 238119999 load imb.: force 21.5% Step Time Lambda 238120000 4762400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37513e+03 1.18227e+04 1.86307e+01 4.57364e+01 -8.95844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41839e+04 -1.50248e+04 -1.23531e+05 3.03931e+04 -9.31378e+04 Temperature Pressure (bar) Constr. rmsd 2.97674e+02 -3.10256e+01 1.98584e-04 DD step 238124999 load imb.: force 23.8% Step Time Lambda 238125000 4762500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14407e+03 1.18159e+04 8.67923e+00 6.75855e+01 -8.96419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36436e+04 -1.50332e+04 -1.23282e+05 3.03546e+04 -9.29278e+04 Temperature Pressure (bar) Constr. rmsd 2.97296e+02 -3.68566e+01 1.97452e-04 DD step 238129999 load imb.: force 19.8% Step Time Lambda 238130000 4762600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12566e+03 1.19457e+04 7.37732e+00 7.18673e+01 -8.95213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40687e+04 -1.51701e+04 -1.23609e+05 3.05922e+04 -9.30172e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 -1.22780e+01 1.93847e-04 DD step 238134999 load imb.: force 23.2% Step Time Lambda 238135000 4762700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15272e+03 1.21031e+04 1.36954e+01 6.79140e+01 -8.91451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43278e+04 -1.51485e+04 -1.23284e+05 3.07890e+04 -9.24950e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 -3.32685e+01 1.98825e-04 DD step 238139999 load imb.: force 23.6% Step Time Lambda 238140000 4762800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97544e+03 1.22734e+04 1.13447e+01 6.25498e+01 -8.90089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47094e+04 -1.51384e+04 -1.23534e+05 3.06088e+04 -9.29252e+04 Temperature Pressure (bar) Constr. rmsd 2.99786e+02 6.24254e+01 1.94179e-04 DD step 238144999 load imb.: force 27.3% Step Time Lambda 238145000 4762900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09617e+03 1.18763e+04 1.71443e+01 6.81892e+01 -8.91156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42883e+04 -1.50263e+04 -1.23372e+05 3.05779e+04 -9.27945e+04 Temperature Pressure (bar) Constr. rmsd 2.99484e+02 1.05976e+02 1.96244e-04 DD step 238149999 load imb.: force 21.9% Step Time Lambda 238150000 4763000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10140e+03 1.18161e+04 1.79391e+01 5.31461e+01 -8.89982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40037e+04 -1.50477e+04 -1.23061e+05 3.05380e+04 -9.25231e+04 Temperature Pressure (bar) Constr. rmsd 2.99093e+02 -7.41542e+01 1.95176e-04 DD step 238154999 load imb.: force 18.3% Step Time Lambda 238155000 4763100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16551e+03 1.19277e+04 1.22506e+01 7.87797e+01 -8.93615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42845e+04 -1.52347e+04 -1.23696e+05 3.06819e+04 -9.30145e+04 Temperature Pressure (bar) Constr. rmsd 3.00502e+02 6.28306e+01 1.95175e-04 DD step 238159999 load imb.: force 27.7% Step Time Lambda 238160000 4763200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27378e+03 1.17698e+04 1.45967e+01 4.80923e+01 -8.93885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36579e+04 -1.48270e+04 -1.22767e+05 3.05145e+04 -9.22527e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 3.64745e+01 2.03019e-04 DD step 238164999 load imb.: force 21.8% Step Time Lambda 238165000 4763300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12144e+03 1.17761e+04 1.06217e+01 5.35226e+01 -8.95094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34171e+04 -1.49736e+04 -1.22938e+05 3.04211e+04 -9.25173e+04 Temperature Pressure (bar) Constr. rmsd 2.97948e+02 -9.91039e+01 1.90524e-04 DD step 238169999 load imb.: force 21.8% Step Time Lambda 238170000 4763400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04360e+03 1.18714e+04 6.93882e+00 5.44770e+01 -8.96353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36292e+04 -1.50083e+04 -1.23296e+05 3.02795e+04 -9.30169e+04 Temperature Pressure (bar) Constr. rmsd 2.96561e+02 -1.24670e+02 1.87088e-04 DD step 238174999 load imb.: force 21.9% Step Time Lambda 238175000 4763500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11370e+03 1.21246e+04 1.04324e+01 6.37716e+01 -8.94440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45668e+04 -1.52415e+04 -1.23940e+05 3.08123e+04 -9.31275e+04 Temperature Pressure (bar) Constr. rmsd 3.01779e+02 1.45083e+02 2.14367e-04 DD step 238179999 load imb.: force 24.6% Step Time Lambda 238180000 4763600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95122e+03 1.19271e+04 1.24670e+01 4.90600e+01 -8.97619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43034e+04 -1.50123e+04 -1.24138e+05 3.07919e+04 -9.33458e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 -2.48882e+01 1.94744e-04 DD step 238184999 load imb.: force 21.7% Step Time Lambda 238185000 4763700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97740e+03 1.22348e+04 5.42663e+00 7.27837e+01 -8.94626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38945e+04 -1.51257e+04 -1.23192e+05 3.09356e+04 -9.22569e+04 Temperature Pressure (bar) Constr. rmsd 3.02987e+02 -1.97981e+01 2.01305e-04 DD step 238189999 load imb.: force 19.9% Step Time Lambda 238190000 4763800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27367e+03 1.19411e+04 1.76681e+01 5.31747e+01 -8.92864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37182e+04 -1.50981e+04 -1.22817e+05 3.03652e+04 -9.24519e+04 Temperature Pressure (bar) Constr. rmsd 2.97400e+02 -3.79453e+01 1.96676e-04 DD step 238194999 load imb.: force 26.1% Step Time Lambda 238195000 4763900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02166e+03 1.17583e+04 2.10492e+01 3.57966e+01 -8.93474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33607e+04 -1.49345e+04 -1.22806e+05 3.07123e+04 -9.20935e+04 Temperature Pressure (bar) Constr. rmsd 3.00800e+02 1.83942e+01 2.01941e-04 DD step 238199999 load imb.: force 25.6% Step Time Lambda 238200000 4764000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86785e+03 1.20547e+04 1.83134e+01 5.98771e+01 -8.91146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38764e+04 -1.49052e+04 -1.22895e+05 3.05464e+04 -9.23491e+04 Temperature Pressure (bar) Constr. rmsd 2.99174e+02 -7.06537e+00 1.96329e-04 DD step 238204999 load imb.: force 23.1% Step Time Lambda 238205000 4764100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05093e+03 1.18801e+04 1.75100e+01 5.23277e+01 -8.92260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37080e+04 -1.50204e+04 -1.22953e+05 3.09142e+04 -9.20392e+04 Temperature Pressure (bar) Constr. rmsd 3.02777e+02 4.22897e+01 1.99306e-04 DD step 238209999 load imb.: force 20.2% Step Time Lambda 238210000 4764200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12060e+03 1.20386e+04 9.09611e+00 6.43665e+01 -8.91451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44420e+04 -1.49910e+04 -1.23345e+05 3.06854e+04 -9.26599e+04 Temperature Pressure (bar) Constr. rmsd 3.00536e+02 -5.44647e+01 1.92790e-04 DD step 238214999 load imb.: force 25.1% Step Time Lambda 238215000 4764300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03142e+03 1.18416e+04 2.05576e+01 5.58766e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39703e+04 -1.49356e+04 -1.23044e+05 3.02346e+04 -9.28099e+04 Temperature Pressure (bar) Constr. rmsd 2.96121e+02 8.24644e+00 1.95648e-04 DD step 238219999 load imb.: force 22.6% Step Time Lambda 238220000 4764400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08283e+03 1.16439e+04 2.67061e+01 8.10689e+01 -8.92740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33024e+04 -1.50424e+04 -1.22784e+05 3.10319e+04 -9.17525e+04 Temperature Pressure (bar) Constr. rmsd 3.03930e+02 2.77195e+01 1.90664e-04 DD step 238224999 load imb.: force 22.2% Step Time Lambda 238225000 4764500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09785e+03 1.17900e+04 8.17913e+00 4.29107e+01 -8.89185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43426e+04 -1.50427e+04 -1.23365e+05 3.07831e+04 -9.25818e+04 Temperature Pressure (bar) Constr. rmsd 3.01493e+02 7.32130e+01 2.01584e-04 DD step 238229999 load imb.: force 22.1% Step Time Lambda 238230000 4764600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20952e+03 1.17942e+04 1.37860e+01 6.59417e+01 -8.88581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39361e+04 -1.50158e+04 -1.22727e+05 3.08872e+04 -9.18393e+04 Temperature Pressure (bar) Constr. rmsd 3.02512e+02 -2.36347e+01 1.98369e-04 DD step 238234999 load imb.: force 22.9% Step Time Lambda 238235000 4764700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02640e+03 1.20146e+04 1.12425e+01 6.89341e+01 -8.93623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37723e+04 -1.48577e+04 -1.22871e+05 3.07522e+04 -9.21190e+04 Temperature Pressure (bar) Constr. rmsd 3.01190e+02 -5.80009e+01 1.83651e-04 DD step 238239999 load imb.: force 20.7% Step Time Lambda 238240000 4764800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01493e+03 1.19727e+04 1.48059e+01 5.95167e+01 -8.92638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45458e+04 -1.50838e+04 -1.23831e+05 3.05258e+04 -9.33055e+04 Temperature Pressure (bar) Constr. rmsd 2.98973e+02 -2.07011e+01 1.85902e-04 DD step 238244999 load imb.: force 23.6% Step Time Lambda 238245000 4764900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15321e+03 1.19329e+04 1.49440e+01 7.41816e+01 -8.92653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42270e+04 -1.50364e+04 -1.23353e+05 3.12559e+04 -9.20976e+04 Temperature Pressure (bar) Constr. rmsd 3.06124e+02 7.51997e+01 2.11719e-04 DD step 238249999 load imb.: force 23.7% Step Time Lambda 238250000 4765000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19739e+03 1.19527e+04 1.48749e+01 5.43744e+01 -8.91505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45711e+04 -1.51718e+04 -1.23674e+05 3.02824e+04 -9.33915e+04 Temperature Pressure (bar) Constr. rmsd 2.96590e+02 8.40531e+01 1.79406e-04 DD step 238254999 load imb.: force 22.5% Step Time Lambda 238255000 4765100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18292e+03 1.20292e+04 2.09399e+01 5.15374e+01 -8.90755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43647e+04 -1.50367e+04 -1.23192e+05 3.06422e+04 -9.25502e+04 Temperature Pressure (bar) Constr. rmsd 3.00113e+02 -9.06342e+01 1.90735e-04 DD step 238259999 load imb.: force 27.4% Step Time Lambda 238260000 4765200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91563e+03 1.20255e+04 1.37032e+01 7.20419e+01 -8.93128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37582e+04 -1.50511e+04 -1.23095e+05 3.07925e+04 -9.23027e+04 Temperature Pressure (bar) Constr. rmsd 3.01585e+02 3.80488e+01 2.01998e-04 DD step 238264999 load imb.: force 24.5% Step Time Lambda 238265000 4765300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16796e+03 1.18736e+04 1.40519e+01 4.65945e+01 -8.94730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34572e+04 -1.49693e+04 -1.22797e+05 3.05207e+04 -9.22766e+04 Temperature Pressure (bar) Constr. rmsd 2.98923e+02 -8.25275e+01 1.99592e-04 DD step 238269999 load imb.: force 20.7% Step Time Lambda 238270000 4765400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05044e+03 1.19849e+04 2.08805e+01 4.99713e+01 -8.94999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40316e+04 -1.49550e+04 -1.23380e+05 3.06874e+04 -9.26929e+04 Temperature Pressure (bar) Constr. rmsd 3.00556e+02 6.26296e+01 1.97842e-04 DD step 238274999 load imb.: force 24.5% Step Time Lambda 238275000 4765500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98055e+03 1.18946e+04 2.13740e+01 4.79311e+01 -8.89785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41320e+04 -1.50508e+04 -1.23217e+05 3.03107e+04 -9.29061e+04 Temperature Pressure (bar) Constr. rmsd 2.96866e+02 2.21982e-01 1.99766e-04 DD step 238279999 load imb.: force 23.8% Step Time Lambda 238280000 4765600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87403e+03 1.16722e+04 1.49727e+01 8.69492e+01 -8.87633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36035e+04 -1.49199e+04 -1.22638e+05 3.04848e+04 -9.21537e+04 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 7.98550e+01 1.91961e-04 DD step 238284999 load imb.: force 21.3% Step Time Lambda 238285000 4765700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15209e+03 1.20218e+04 1.65471e+01 5.52233e+01 -8.92453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.50270e+04 -1.23309e+05 3.04791e+04 -9.28302e+04 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 -4.77887e+01 1.88823e-04 DD step 238289999 load imb.: force 21.3% Step Time Lambda 238290000 4765800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99381e+03 1.20168e+04 1.31876e+01 6.11329e+01 -8.96052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44546e+04 -1.51948e+04 -1.24170e+05 3.04103e+04 -9.37593e+04 Temperature Pressure (bar) Constr. rmsd 2.97842e+02 -4.26311e+01 1.95609e-04 DD step 238294999 load imb.: force 21.3% Step Time Lambda 238295000 4765900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19944e+03 1.17871e+04 8.30531e+00 6.42102e+01 -8.95733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42119e+04 -1.50094e+04 -1.23736e+05 3.09377e+04 -9.27978e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 9.12850e+01 1.93192e-04 DD step 238299999 load imb.: force 20.6% Step Time Lambda 238300000 4766000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05861e+03 1.19718e+04 3.08012e+01 5.42112e+01 -8.96638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40719e+04 -1.51633e+04 -1.23783e+05 3.09865e+04 -9.27970e+04 Temperature Pressure (bar) Constr. rmsd 3.03485e+02 -8.26778e+01 2.01673e-04 DD step 238304999 load imb.: force 22.7% Step Time Lambda 238305000 4766100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92075e+03 1.16495e+04 2.12661e+01 5.48351e+01 -8.89983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34820e+04 -1.48901e+04 -1.22724e+05 3.08414e+04 -9.18827e+04 Temperature Pressure (bar) Constr. rmsd 3.02064e+02 2.58538e+01 1.99280e-04 DD step 238309999 load imb.: force 22.3% Step Time Lambda 238310000 4766200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85696e+03 1.20631e+04 2.31283e+01 5.28608e+01 -8.88940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.51376e+04 -1.23328e+05 3.09047e+04 -9.24232e+04 Temperature Pressure (bar) Constr. rmsd 3.02684e+02 -4.56454e+00 2.16002e-04 DD step 238314999 load imb.: force 22.9% Step Time Lambda 238315000 4766300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09615e+03 1.18260e+04 1.49960e+01 3.00519e+01 -8.96626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38264e+04 -1.50766e+04 -1.23598e+05 2.98910e+04 -9.37074e+04 Temperature Pressure (bar) Constr. rmsd 2.92755e+02 -6.46868e+01 1.85163e-04 DD step 238319999 load imb.: force 23.5% Step Time Lambda 238320000 4766400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13130e+03 1.19103e+04 1.89107e+01 6.77666e+01 -8.96193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35919e+04 -1.50912e+04 -1.23174e+05 3.07801e+04 -9.23939e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -6.41581e+01 2.14959e-04 DD step 238324999 load imb.: force 23.2% Step Time Lambda 238325000 4766500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22324e+03 1.20003e+04 1.75830e+01 6.23700e+01 -8.93983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44362e+04 -1.51475e+04 -1.23678e+05 3.07657e+04 -9.29127e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -4.31482e+01 1.87989e-04 DD step 238329999 load imb.: force 25.5% Step Time Lambda 238330000 4766600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18021e+03 1.18354e+04 2.00646e+01 6.33854e+01 -8.91717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36782e+04 -1.49671e+04 -1.22718e+05 3.06122e+04 -9.21058e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 -6.59300e+01 2.02662e-04 DD step 238334999 load imb.: force 25.1% Step Time Lambda 238335000 4766700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23340e+03 1.18683e+04 4.12771e+00 5.78451e+01 -8.94206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39959e+04 -1.51375e+04 -1.23390e+05 3.06551e+04 -9.27352e+04 Temperature Pressure (bar) Constr. rmsd 3.00239e+02 -3.99537e+01 1.98132e-04 DD step 238339999 load imb.: force 21.7% Step Time Lambda 238340000 4766800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03517e+03 1.17184e+04 1.58979e+01 5.56965e+01 -8.89937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37106e+04 -1.49099e+04 -1.22789e+05 3.09592e+04 -9.18298e+04 Temperature Pressure (bar) Constr. rmsd 3.03218e+02 4.10030e+01 1.98403e-04 DD step 238344999 load imb.: force 24.5% Step Time Lambda 238345000 4766900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94120e+03 1.18730e+04 1.54694e+01 7.51193e+01 -8.92384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37327e+04 -1.51360e+04 -1.23202e+05 3.06883e+04 -9.25139e+04 Temperature Pressure (bar) Constr. rmsd 3.00565e+02 -5.98417e+00 2.04459e-04 DD step 238349999 load imb.: force 23.1% Step Time Lambda 238350000 4767000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21986e+03 1.20136e+04 1.37384e+01 3.51772e+01 -9.00842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42114e+04 -1.51091e+04 -1.24122e+05 3.04596e+04 -9.36626e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 -1.74040e+01 1.94883e-04 DD step 238354999 load imb.: force 24.9% Step Time Lambda 238355000 4767100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12991e+03 1.18667e+04 1.95072e+01 5.28157e+01 -8.92370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35662e+04 -1.49920e+04 -1.22726e+05 3.08825e+04 -9.18438e+04 Temperature Pressure (bar) Constr. rmsd 3.02466e+02 -1.01265e+02 2.05905e-04 DD step 238359999 load imb.: force 22.5% Step Time Lambda 238360000 4767200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09830e+03 1.17270e+04 1.99654e+01 5.59445e+01 -8.87835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40234e+04 -1.49483e+04 -1.22854e+05 3.00442e+04 -9.28098e+04 Temperature Pressure (bar) Constr. rmsd 2.94256e+02 2.21603e+01 1.88908e-04 DD step 238364999 load imb.: force 20.3% Step Time Lambda 238365000 4767300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86647e+03 1.19406e+04 1.84461e+01 7.00162e+01 -8.90497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38389e+04 -1.49042e+04 -1.22897e+05 3.10172e+04 -9.18801e+04 Temperature Pressure (bar) Constr. rmsd 3.03786e+02 5.87776e+01 2.02244e-04 DD step 238369999 load imb.: force 23.6% Step Time Lambda 238370000 4767400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93570e+03 1.18711e+04 1.55508e+01 5.48580e+01 -8.90904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41367e+04 -1.50879e+04 -1.23438e+05 3.06679e+04 -9.27697e+04 Temperature Pressure (bar) Constr. rmsd 3.00365e+02 6.24552e+01 1.93924e-04 DD step 238374999 load imb.: force 23.4% Step Time Lambda 238375000 4767500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03647e+03 1.23768e+04 1.73141e+01 5.52674e+01 -8.89942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50120e+04 -1.52027e+04 -1.23723e+05 3.08670e+04 -9.28559e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 7.33431e+01 1.93939e-04 DD step 238379999 load imb.: force 21.6% Step Time Lambda 238380000 4767600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10562e+03 1.18730e+04 1.53398e+01 4.60646e+01 -8.92922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29835e+04 -1.49654e+04 -1.22201e+05 3.04264e+04 -9.17746e+04 Temperature Pressure (bar) Constr. rmsd 2.98000e+02 -7.92575e+01 1.94362e-04 DD step 238384999 load imb.: force 23.6% Step Time Lambda 238385000 4767700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10396e+03 1.18600e+04 1.34950e+01 7.75981e+01 -8.96665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34489e+04 -1.49952e+04 -1.23055e+05 3.07335e+04 -9.23220e+04 Temperature Pressure (bar) Constr. rmsd 3.01007e+02 -3.40082e+01 1.96046e-04 DD step 238389999 load imb.: force 23.8% Step Time Lambda 238390000 4767800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08026e+03 1.17962e+04 7.92635e+00 5.02811e+01 -8.95396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35668e+04 -1.50459e+04 -1.23218e+05 3.07774e+04 -9.24402e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 1.14687e+02 2.09870e-04 DD step 238394999 load imb.: force 21.3% Step Time Lambda 238395000 4767900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95469e+03 1.18937e+04 7.37179e+00 5.40816e+01 -8.91632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41008e+04 -1.49210e+04 -1.23275e+05 3.04991e+04 -9.27760e+04 Temperature Pressure (bar) Constr. rmsd 2.98712e+02 4.20825e+01 1.90722e-04 DD step 238399999 load imb.: force 21.3% Step Time Lambda 238400000 4768000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91796e+03 1.16687e+04 1.72717e+01 7.57092e+01 -8.87106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32545e+04 -1.47889e+04 -1.22074e+05 3.06888e+04 -9.13855e+04 Temperature Pressure (bar) Constr. rmsd 3.00569e+02 -8.08852e+00 1.95786e-04 DD step 238404999 load imb.: force 21.2% Step Time Lambda 238405000 4768100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01595e+03 1.17699e+04 1.53635e+01 6.45433e+01 -8.93072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39218e+04 -1.49312e+04 -1.23294e+05 3.07810e+04 -9.25135e+04 Temperature Pressure (bar) Constr. rmsd 3.01473e+02 -8.15934e+00 1.99612e-04 DD step 238409999 load imb.: force 25.3% Step Time Lambda 238410000 4768200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18300e+03 1.17509e+04 1.91637e+01 4.56743e+01 -8.92413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34319e+04 -1.49416e+04 -1.22616e+05 3.07918e+04 -9.18242e+04 Temperature Pressure (bar) Constr. rmsd 3.01579e+02 7.73069e+01 1.95217e-04 DD step 238414999 load imb.: force 19.7% Step Time Lambda 238415000 4768300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13225e+03 1.19373e+04 1.96290e+01 6.86849e+01 -8.89859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42237e+04 -1.50030e+04 -1.23055e+05 3.13053e+04 -9.17494e+04 Temperature Pressure (bar) Constr. rmsd 3.06608e+02 1.15273e+02 1.97001e-04 DD step 238419999 load imb.: force 21.5% Step Time Lambda 238420000 4768400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00956e+03 1.18216e+04 2.04925e+01 4.84680e+01 -8.94736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38099e+04 -1.49819e+04 -1.23365e+05 3.10467e+04 -9.23184e+04 Temperature Pressure (bar) Constr. rmsd 3.04075e+02 -1.95785e+01 2.04124e-04 DD step 238424999 load imb.: force 22.3% Step Time Lambda 238425000 4768500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97264e+03 1.19280e+04 1.71585e+01 7.60316e+01 -8.89131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39279e+04 -1.49564e+04 -1.22804e+05 3.07391e+04 -9.20645e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 -5.33210e+01 1.91698e-04 DD step 238429999 load imb.: force 22.7% Step Time Lambda 238430000 4768600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11090e+03 1.19747e+04 3.16736e+01 6.16431e+01 -8.93651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40093e+04 -1.51038e+04 -1.23299e+05 3.10569e+04 -9.22423e+04 Temperature Pressure (bar) Constr. rmsd 3.04175e+02 -5.49483e+01 1.93026e-04 Writing checkpoint, step 238433365 at Thu Apr 9 14:09:43 2015 DD step 238434999 load imb.: force 24.9% Step Time Lambda 238435000 4768700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01159e+03 1.21796e+04 1.85417e+01 6.39391e+01 -8.92689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41359e+04 -1.49891e+04 -1.23120e+05 3.08681e+04 -9.22522e+04 Temperature Pressure (bar) Constr. rmsd 3.02326e+02 4.90571e+01 1.92235e-04 DD step 238439999 load imb.: force 21.3% Step Time Lambda 238440000 4768800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97807e+03 1.18405e+04 2.24846e+01 5.52333e+01 -8.85893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41035e+04 -1.49935e+04 -1.22790e+05 3.05330e+04 -9.22570e+04 Temperature Pressure (bar) Constr. rmsd 2.99043e+02 2.30392e+01 1.85461e-04 DD step 238444999 load imb.: force 23.3% Step Time Lambda 238445000 4768900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91448e+03 1.19856e+04 1.54699e+01 8.21625e+01 -8.96077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42924e+04 -1.51257e+04 -1.24028e+05 3.05686e+04 -9.34595e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -1.11564e+02 1.88078e-04 DD step 238449999 load imb.: force 21.4% Step Time Lambda 238450000 4769000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05368e+03 1.19064e+04 1.88519e+01 6.42419e+01 -8.96642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42296e+04 -1.50084e+04 -1.23859e+05 3.03334e+04 -9.35256e+04 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 4.31213e+01 1.98802e-04 DD step 238454999 load imb.: force 22.3% Step Time Lambda 238455000 4769100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07983e+03 1.20239e+04 1.77169e+01 5.56300e+01 -8.91522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37110e+04 -1.51469e+04 -1.22833e+05 3.08056e+04 -9.20275e+04 Temperature Pressure (bar) Constr. rmsd 3.01714e+02 -3.82336e+01 2.01057e-04 DD step 238459999 load imb.: force 24.6% Step Time Lambda 238460000 4769200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07672e+03 1.16556e+04 1.54711e+01 4.86771e+01 -8.86645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36671e+04 -1.49001e+04 -1.22435e+05 3.05392e+04 -9.18960e+04 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 5.82260e+01 1.91867e-04 DD step 238464999 load imb.: force 19.2% Step Time Lambda 238465000 4769300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02816e+03 1.21177e+04 1.57555e+01 5.87068e+01 -8.95723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47641e+04 -1.52009e+04 -1.24317e+05 3.05596e+04 -9.37573e+04 Temperature Pressure (bar) Constr. rmsd 2.99304e+02 2.19700e+01 2.04791e-04 DD step 238469999 load imb.: force 21.2% Step Time Lambda 238470000 4769400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98558e+03 1.19111e+04 1.95075e+01 6.72437e+01 -8.90290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37328e+04 -1.50096e+04 -1.22788e+05 3.08607e+04 -9.19272e+04 Temperature Pressure (bar) Constr. rmsd 3.02253e+02 5.78216e+01 1.95554e-04 DD step 238474999 load imb.: force 23.3% Step Time Lambda 238475000 4769500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07205e+03 1.18931e+04 1.11741e+01 7.59831e+01 -8.87958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36305e+04 -1.49863e+04 -1.22360e+05 3.06306e+04 -9.17297e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -2.29205e+01 1.95127e-04 DD step 238479999 load imb.: force 21.8% Step Time Lambda 238480000 4769600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05584e+03 1.20558e+04 3.03794e+01 7.58356e+01 -8.91621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42799e+04 -1.50468e+04 -1.23271e+05 3.05524e+04 -9.27186e+04 Temperature Pressure (bar) Constr. rmsd 2.99234e+02 8.19058e+00 1.99987e-04 DD step 238484999 load imb.: force 23.6% Step Time Lambda 238485000 4769700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18090e+03 1.18102e+04 1.30245e+01 6.52069e+01 -8.93069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38580e+04 -1.51194e+04 -1.23215e+05 3.03537e+04 -9.28612e+04 Temperature Pressure (bar) Constr. rmsd 2.97288e+02 3.55570e+01 1.98941e-04 DD step 238489999 load imb.: force 21.5% Step Time Lambda 238490000 4769800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13452e+03 1.18683e+04 9.19747e+00 5.18640e+01 -8.89024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42656e+04 -1.50780e+04 -1.23182e+05 3.03819e+04 -9.28000e+04 Temperature Pressure (bar) Constr. rmsd 2.97564e+02 -3.77353e+01 1.86870e-04 DD step 238494999 load imb.: force 24.8% Step Time Lambda 238495000 4769900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03186e+03 1.17789e+04 7.39719e+00 5.39104e+01 -8.91495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.50678e+04 -1.23192e+05 3.06603e+04 -9.25322e+04 Temperature Pressure (bar) Constr. rmsd 3.00290e+02 1.14332e+01 1.97788e-04 DD step 238499999 load imb.: force 23.8% Step Time Lambda 238500000 4770000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04626e+03 1.18009e+04 2.15195e+01 5.94094e+01 -8.90901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40806e+04 -1.49742e+04 -1.23217e+05 3.03365e+04 -9.28802e+04 Temperature Pressure (bar) Constr. rmsd 2.97119e+02 -1.39705e+02 2.08968e-04 DD step 238504999 load imb.: force 22.0% Step Time Lambda 238505000 4770100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15715e+03 1.16019e+04 1.82584e+01 5.41404e+01 -8.87380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37378e+04 -1.48294e+04 -1.22474e+05 3.04532e+04 -9.20206e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 -1.99209e+01 1.95287e-04 DD step 238509999 load imb.: force 24.8% Step Time Lambda 238510000 4770200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10124e+03 1.19716e+04 1.10994e+01 7.21902e+01 -8.89318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46899e+04 -1.50853e+04 -1.23551e+05 3.07181e+04 -9.28328e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 6.55070e+01 2.00715e-04 DD step 238514999 load imb.: force 21.1% Step Time Lambda 238515000 4770300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99001e+03 1.20565e+04 2.39701e+01 6.56059e+01 -8.95411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33963e+04 -1.50051e+04 -1.22806e+05 3.08496e+04 -9.19567e+04 Temperature Pressure (bar) Constr. rmsd 3.02144e+02 -2.25487e+01 1.95378e-04 DD step 238519999 load imb.: force 22.6% Step Time Lambda 238520000 4770400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02599e+03 1.20312e+04 1.82660e+01 3.42512e+01 -8.94360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43357e+04 -1.49963e+04 -1.23658e+05 3.06953e+04 -9.29630e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 -5.27865e+01 2.07215e-04 DD step 238524999 load imb.: force 23.9% Step Time Lambda 238525000 4770500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19026e+03 1.18791e+04 1.70083e+01 5.48284e+01 -8.98773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38125e+04 -1.49878e+04 -1.23536e+05 3.11302e+04 -9.24062e+04 Temperature Pressure (bar) Constr. rmsd 3.04893e+02 -6.06260e+00 2.01986e-04 DD step 238529999 load imb.: force 20.9% Step Time Lambda 238530000 4770600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23117e+03 1.19915e+04 1.43549e+01 8.75055e+01 -8.95302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41553e+04 -1.51410e+04 -1.23502e+05 3.09764e+04 -9.25256e+04 Temperature Pressure (bar) Constr. rmsd 3.03386e+02 6.06446e+01 2.14305e-04 DD step 238534999 load imb.: force 22.2% Step Time Lambda 238535000 4770700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12868e+03 1.21761e+04 1.88502e+01 5.58238e+01 -8.89829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49305e+04 -1.52603e+04 -1.23794e+05 3.06573e+04 -9.31369e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 -5.73436e+01 2.07926e-04 DD step 238539999 load imb.: force 20.2% Step Time Lambda 238540000 4770800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89580e+03 1.18475e+04 6.48505e+00 4.46152e+01 -8.94426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34578e+04 -1.49523e+04 -1.23058e+05 3.05645e+04 -9.24938e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -7.26478e+01 1.89888e-04 DD step 238544999 load imb.: force 20.1% Step Time Lambda 238545000 4770900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10323e+03 1.18161e+04 1.18024e+01 7.23110e+01 -8.94093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36024e+04 -1.49126e+04 -1.22921e+05 3.06604e+04 -9.22605e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 -6.93645e+01 1.93175e-04 DD step 238549999 load imb.: force 19.8% Step Time Lambda 238550000 4771000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00537e+03 1.20377e+04 1.27518e+01 5.29666e+01 -8.93363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46388e+04 -1.49845e+04 -1.23851e+05 3.08202e+04 -9.30306e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 2.63861e+01 2.00224e-04 DD step 238554999 load imb.: force 29.5% Step Time Lambda 238555000 4771100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88065e+03 1.19059e+04 1.44061e+01 6.51589e+01 -8.88863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42861e+04 -1.49780e+04 -1.23284e+05 3.07072e+04 -9.25771e+04 Temperature Pressure (bar) Constr. rmsd 3.00750e+02 4.84218e+01 1.90689e-04 DD step 238559999 load imb.: force 23.9% Step Time Lambda 238560000 4771200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07722e+03 1.19480e+04 9.81297e+00 6.78993e+01 -8.84894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43886e+04 -1.50693e+04 -1.22844e+05 3.02589e+04 -9.25855e+04 Temperature Pressure (bar) Constr. rmsd 2.96359e+02 1.09093e+02 2.06003e-04 DD step 238564999 load imb.: force 24.4% Step Time Lambda 238565000 4771300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96964e+03 1.21182e+04 2.04497e+01 7.30104e+01 -8.87828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43255e+04 -1.50933e+04 -1.23020e+05 3.09111e+04 -9.21092e+04 Temperature Pressure (bar) Constr. rmsd 3.02747e+02 -8.18255e+00 1.90327e-04 DD step 238569999 load imb.: force 26.0% Step Time Lambda 238570000 4771400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87204e+03 1.17544e+04 6.20421e+00 6.63703e+01 -8.89167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37867e+04 -1.48584e+04 -1.22863e+05 3.12806e+04 -9.15822e+04 Temperature Pressure (bar) Constr. rmsd 3.06366e+02 -3.21169e+01 2.04021e-04 DD step 238574999 load imb.: force 20.5% Step Time Lambda 238575000 4771500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75242e+03 1.18609e+04 1.82151e+01 4.19476e+01 -8.95190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38640e+04 -1.49687e+04 -1.23678e+05 3.10388e+04 -9.26394e+04 Temperature Pressure (bar) Constr. rmsd 3.03997e+02 -1.69723e+01 2.08274e-04 DD step 238579999 load imb.: force 28.6% Step Time Lambda 238580000 4771600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12898e+03 1.17458e+04 1.76867e+01 5.52927e+01 -8.95941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35536e+04 -1.50155e+04 -1.23216e+05 3.07729e+04 -9.24426e+04 Temperature Pressure (bar) Constr. rmsd 3.01393e+02 -8.51007e+01 1.97661e-04 DD step 238584999 load imb.: force 21.3% Step Time Lambda 238585000 4771700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03803e+03 1.17377e+04 9.86371e+00 3.43871e+01 -8.93362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40162e+04 -1.49516e+04 -1.23484e+05 3.06533e+04 -9.28306e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 7.09108e+01 1.97978e-04 DD step 238589999 load imb.: force 22.0% Step Time Lambda 238590000 4771800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96247e+03 1.19877e+04 1.23719e+01 4.79747e+01 -8.94392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42592e+04 -1.49846e+04 -1.23672e+05 3.07964e+04 -9.28760e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 3.05225e+01 2.00225e-04 DD step 238594999 load imb.: force 25.8% Step Time Lambda 238595000 4771900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17993e+03 1.18808e+04 1.53873e+01 4.58740e+01 -8.88401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37677e+04 -1.51059e+04 -1.22592e+05 3.06646e+04 -9.19271e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 2.40265e+01 2.01763e-04 DD step 238599999 load imb.: force 21.0% Step Time Lambda 238600000 4772000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83626e+03 1.18348e+04 1.66907e+01 5.06624e+01 -8.94894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37412e+04 -1.49747e+04 -1.23467e+05 3.05316e+04 -9.29353e+04 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 -1.99872e+01 1.88055e-04 DD step 238604999 load imb.: force 20.7% Step Time Lambda 238605000 4772100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16838e+03 1.18797e+04 1.77219e+01 7.07414e+01 -8.95489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38937e+04 -1.49672e+04 -1.23273e+05 3.09753e+04 -9.22980e+04 Temperature Pressure (bar) Constr. rmsd 3.03375e+02 1.71954e+02 1.92047e-04 DD step 238609999 load imb.: force 27.0% Step Time Lambda 238610000 4772200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13375e+03 1.16998e+04 1.44012e+01 4.92482e+01 -8.86163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41204e+04 -1.50751e+04 -1.22915e+05 3.04479e+04 -9.24669e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 2.43569e+01 2.08492e-04 DD step 238614999 load imb.: force 24.5% Step Time Lambda 238615000 4772300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97884e+03 1.17952e+04 1.54576e+01 5.86035e+01 -8.86602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41226e+04 -1.49886e+04 -1.22923e+05 3.04068e+04 -9.25166e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -8.47977e+00 1.96061e-04 DD step 238619999 load imb.: force 22.3% Step Time Lambda 238620000 4772400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21202e+03 1.18892e+04 3.74401e+01 6.36145e+01 -8.92583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42408e+04 -1.50251e+04 -1.23322e+05 3.03986e+04 -9.29233e+04 Temperature Pressure (bar) Constr. rmsd 2.97727e+02 3.78682e+01 2.03133e-04 DD step 238624999 load imb.: force 23.9% Step Time Lambda 238625000 4772500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04983e+03 1.18650e+04 1.40806e+01 4.85047e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40404e+04 -1.50540e+04 -1.23232e+05 3.03355e+04 -9.28963e+04 Temperature Pressure (bar) Constr. rmsd 2.97109e+02 5.02591e+01 1.86044e-04 DD step 238629999 load imb.: force 27.0% Step Time Lambda 238630000 4772600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00153e+03 1.21883e+04 2.83451e+01 6.54717e+01 -8.90679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42104e+04 -1.50813e+04 -1.23076e+05 3.07898e+04 -9.22862e+04 Temperature Pressure (bar) Constr. rmsd 3.01558e+02 -1.18708e+01 2.06181e-04 DD step 238634999 load imb.: force 19.8% Step Time Lambda 238635000 4772700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09156e+03 1.17941e+04 1.83054e+01 4.36196e+01 -8.92735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37058e+04 -1.49486e+04 -1.22980e+05 3.03676e+04 -9.26127e+04 Temperature Pressure (bar) Constr. rmsd 2.97424e+02 -2.95112e+00 2.04230e-04 DD step 238639999 load imb.: force 23.5% Step Time Lambda 238640000 4772800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03867e+03 1.17469e+04 1.83036e+01 7.05082e+01 -8.92627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42971e+04 -1.50645e+04 -1.23750e+05 3.10138e+04 -9.27362e+04 Temperature Pressure (bar) Constr. rmsd 3.03752e+02 1.60914e+01 1.92615e-04 DD step 238644999 load imb.: force 27.2% Step Time Lambda 238645000 4772900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09726e+03 1.19436e+04 2.33114e+01 5.29764e+01 -8.92302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43506e+04 -1.49978e+04 -1.23461e+05 3.06687e+04 -9.27928e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 3.49718e+01 1.99645e-04 DD step 238649999 load imb.: force 25.3% Step Time Lambda 238650000 4773000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99245e+03 1.20019e+04 1.89551e+01 7.56033e+01 -8.95613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40603e+04 -1.51078e+04 -1.23641e+05 3.08439e+04 -9.27966e+04 Temperature Pressure (bar) Constr. rmsd 3.02089e+02 7.58848e+00 1.94834e-04 DD step 238654999 load imb.: force 22.0% Step Time Lambda 238655000 4773100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88475e+03 1.18657e+04 1.87136e+01 4.62834e+01 -8.82596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41536e+04 -1.50103e+04 -1.22608e+05 3.03427e+04 -9.22653e+04 Temperature Pressure (bar) Constr. rmsd 2.97180e+02 -8.12498e+00 1.92118e-04 DD step 238659999 load imb.: force 18.4% Step Time Lambda 238660000 4773200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23535e+03 1.19542e+04 1.86095e+01 6.70958e+01 -8.89669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42475e+04 -1.50049e+04 -1.22944e+05 3.03072e+04 -9.26368e+04 Temperature Pressure (bar) Constr. rmsd 2.96832e+02 1.93914e+02 1.94058e-04 DD step 238664999 load imb.: force 19.9% Step Time Lambda 238665000 4773300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03495e+03 1.17751e+04 1.35542e+01 4.37979e+01 -8.95362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39412e+04 -1.50127e+04 -1.23623e+05 3.05511e+04 -9.30716e+04 Temperature Pressure (bar) Constr. rmsd 2.99221e+02 4.40857e+01 1.93164e-04 DD step 238669999 load imb.: force 27.1% Step Time Lambda 238670000 4773400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11150e+03 1.18272e+04 2.28727e+01 6.13070e+01 -9.00044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36493e+04 -1.49608e+04 -1.23592e+05 3.07885e+04 -9.28031e+04 Temperature Pressure (bar) Constr. rmsd 3.01546e+02 8.53144e+00 1.99580e-04 DD step 238674999 load imb.: force 25.3% Step Time Lambda 238675000 4773500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94504e+03 1.19218e+04 1.34815e+01 5.08069e+01 -8.97264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34590e+04 -1.50319e+04 -1.23286e+05 3.07559e+04 -9.25302e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 1.39772e+01 1.92576e-04 DD step 238679999 load imb.: force 20.8% Step Time Lambda 238680000 4773600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10770e+03 1.17378e+04 1.41216e+01 6.75520e+01 -8.97507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33746e+04 -1.49999e+04 -1.23198e+05 3.08142e+04 -9.23838e+04 Temperature Pressure (bar) Constr. rmsd 3.01798e+02 4.70603e+01 1.93598e-04 DD step 238684999 load imb.: force 21.7% Step Time Lambda 238685000 4773700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03067e+03 1.16890e+04 7.31396e+00 6.96775e+01 -8.93454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35001e+04 -1.48064e+04 -1.22855e+05 3.02212e+04 -9.26341e+04 Temperature Pressure (bar) Constr. rmsd 2.95990e+02 -2.76043e+00 1.94833e-04 DD step 238689999 load imb.: force 23.0% Step Time Lambda 238690000 4773800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08061e+03 1.20689e+04 2.03128e+01 5.76044e+01 -8.86992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46726e+04 -1.50722e+04 -1.23217e+05 3.04363e+04 -9.27804e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 1.01547e+01 1.90973e-04 DD step 238694999 load imb.: force 23.8% Step Time Lambda 238695000 4773900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88621e+03 1.18130e+04 2.55030e+01 7.21678e+01 -8.98318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40304e+04 -1.49822e+04 -1.24047e+05 3.03930e+04 -9.36545e+04 Temperature Pressure (bar) Constr. rmsd 2.97672e+02 -3.40432e+01 1.97023e-04 DD step 238699999 load imb.: force 20.8% Step Time Lambda 238700000 4774000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04622e+03 1.18060e+04 3.21636e+01 4.72646e+01 -8.95100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36899e+04 -1.49656e+04 -1.23234e+05 3.04170e+04 -9.28169e+04 Temperature Pressure (bar) Constr. rmsd 2.97908e+02 -1.55899e+01 1.93957e-04 DD step 238704999 load imb.: force 22.0% Step Time Lambda 238705000 4774100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97164e+03 1.17276e+04 1.12611e+01 6.70402e+01 -8.98439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30726e+04 -1.47888e+04 -1.22928e+05 3.08642e+04 -9.20635e+04 Temperature Pressure (bar) Constr. rmsd 3.02288e+02 1.75960e+01 1.93711e-04 DD step 238709999 load imb.: force 25.7% Step Time Lambda 238710000 4774200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07094e+03 1.18814e+04 1.71922e+01 7.37163e+01 -8.95699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38552e+04 -1.50176e+04 -1.23400e+05 3.11017e+04 -9.22978e+04 Temperature Pressure (bar) Constr. rmsd 3.04614e+02 -4.24690e+01 2.08061e-04 DD step 238714999 load imb.: force 22.1% Step Time Lambda 238715000 4774300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76198e+03 1.18302e+04 4.09297e+01 4.67928e+01 -8.90490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39269e+04 -1.49586e+04 -1.23255e+05 3.12079e+04 -9.20466e+04 Temperature Pressure (bar) Constr. rmsd 3.05654e+02 1.71308e+01 2.02470e-04 DD step 238719999 load imb.: force 26.0% Step Time Lambda 238720000 4774400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06923e+03 1.19348e+04 1.31859e+01 4.50064e+01 -8.94290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40264e+04 -1.51281e+04 -1.23521e+05 3.06097e+04 -9.29115e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -1.42293e+01 1.85477e-04 DD step 238724999 load imb.: force 26.5% Step Time Lambda 238725000 4774500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13498e+03 1.18037e+04 1.75920e+01 5.65574e+01 -8.91294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38791e+04 -1.50761e+04 -1.23072e+05 3.09844e+04 -9.20873e+04 Temperature Pressure (bar) Constr. rmsd 3.03464e+02 -1.53870e+01 2.12310e-04 DD step 238729999 load imb.: force 22.2% Step Time Lambda 238730000 4774600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27236e+03 1.19316e+04 1.55163e+01 5.35627e+01 -8.91201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.50216e+04 -1.22919e+05 3.07032e+04 -9.22159e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 5.54110e+01 2.00723e-04 DD step 238734999 load imb.: force 22.3% Step Time Lambda 238735000 4774700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13110e+03 1.20595e+04 2.75734e+01 5.66587e+01 -8.93796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38506e+04 -1.51616e+04 -1.23117e+05 3.03003e+04 -9.28168e+04 Temperature Pressure (bar) Constr. rmsd 2.96765e+02 4.26559e+01 1.89716e-04 DD step 238739999 load imb.: force 23.8% Step Time Lambda 238740000 4774800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10297e+03 1.21446e+04 1.17737e+01 7.98260e+01 -8.90949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47060e+04 -1.50903e+04 -1.23552e+05 3.05697e+04 -9.29825e+04 Temperature Pressure (bar) Constr. rmsd 2.99403e+02 1.12094e+02 2.04951e-04 DD step 238744999 load imb.: force 22.3% Step Time Lambda 238745000 4774900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03525e+03 1.21545e+04 1.29071e+01 4.67149e+01 -8.88019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47734e+04 -1.52707e+04 -1.23597e+05 3.09902e+04 -9.26065e+04 Temperature Pressure (bar) Constr. rmsd 3.03521e+02 6.35633e+00 2.00455e-04 DD step 238749999 load imb.: force 25.1% Step Time Lambda 238750000 4775000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97158e+03 1.19718e+04 1.63929e+01 6.62184e+01 -8.88442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45727e+04 -1.51073e+04 -1.23498e+05 3.09743e+04 -9.25239e+04 Temperature Pressure (bar) Constr. rmsd 3.03365e+02 6.16916e+01 1.99948e-04 DD step 238754999 load imb.: force 24.7% Step Time Lambda 238755000 4775100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12350e+03 1.18372e+04 1.66181e+01 8.85693e+01 -8.94428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39595e+04 -1.49871e+04 -1.23324e+05 3.09925e+04 -9.23311e+04 Temperature Pressure (bar) Constr. rmsd 3.03544e+02 -2.44256e+00 1.91289e-04 DD step 238759999 load imb.: force 21.5% Step Time Lambda 238760000 4775200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98140e+03 1.18161e+04 1.10457e+01 5.99758e+01 -8.99832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37997e+04 -1.49559e+04 -1.23870e+05 3.10838e+04 -9.27866e+04 Temperature Pressure (bar) Constr. rmsd 3.04438e+02 -6.46879e+01 2.04275e-04 DD step 238764999 load imb.: force 21.9% Step Time Lambda 238765000 4775300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95456e+03 1.17759e+04 1.84399e+01 5.83288e+01 -8.93441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30312e+04 -1.49387e+04 -1.22507e+05 3.01209e+04 -9.23858e+04 Temperature Pressure (bar) Constr. rmsd 2.95008e+02 -1.35076e+01 1.82275e-04 DD step 238769999 load imb.: force 23.9% Step Time Lambda 238770000 4775400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97942e+03 1.19346e+04 1.24943e+01 7.03537e+01 -8.89797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38353e+04 -1.49443e+04 -1.22762e+05 3.11857e+04 -9.15767e+04 Temperature Pressure (bar) Constr. rmsd 3.05436e+02 -4.60793e+01 1.96760e-04 DD step 238774999 load imb.: force 24.5% Step Time Lambda 238775000 4775500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13938e+03 1.20154e+04 1.06064e+01 5.26252e+01 -8.87222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37880e+04 -1.51152e+04 -1.22407e+05 3.04094e+04 -9.19979e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 -1.41516e+02 1.93625e-04 DD step 238779999 load imb.: force 23.1% Step Time Lambda 238780000 4775600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06258e+03 1.18317e+04 1.29918e+01 4.06570e+01 -8.97742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34261e+04 -1.49839e+04 -1.23236e+05 3.07685e+04 -9.24679e+04 Temperature Pressure (bar) Constr. rmsd 3.01350e+02 1.89888e+01 2.02738e-04 DD step 238784999 load imb.: force 24.5% Step Time Lambda 238785000 4775700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02016e+03 1.19700e+04 1.52132e+01 6.47866e+01 -8.94011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41680e+04 -1.50502e+04 -1.23549e+05 3.06251e+04 -9.29240e+04 Temperature Pressure (bar) Constr. rmsd 2.99946e+02 -1.38211e+02 1.98902e-04 DD step 238789999 load imb.: force 21.2% Step Time Lambda 238790000 4775800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99232e+03 1.17839e+04 2.51471e+01 5.48789e+01 -8.93416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35429e+04 -1.49009e+04 -1.22929e+05 3.04401e+04 -9.24890e+04 Temperature Pressure (bar) Constr. rmsd 2.98134e+02 -1.10212e+01 1.90031e-04 DD step 238794999 load imb.: force 21.9% Step Time Lambda 238795000 4775900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92520e+03 1.17339e+04 2.06771e+01 7.34417e+01 -8.91381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41578e+04 -1.50053e+04 -1.23548e+05 3.05091e+04 -9.30390e+04 Temperature Pressure (bar) Constr. rmsd 2.98809e+02 -2.12552e+01 1.96331e-04 DD step 238799999 load imb.: force 21.7% Step Time Lambda 238800000 4776000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01187e+03 1.19511e+04 7.49133e+00 6.58321e+01 -8.89703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37245e+04 -1.49522e+04 -1.22611e+05 3.05985e+04 -9.20122e+04 Temperature Pressure (bar) Constr. rmsd 2.99685e+02 1.91986e+01 1.98203e-04 DD step 238804999 load imb.: force 21.4% Step Time Lambda 238805000 4776100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10644e+03 1.20250e+04 9.51935e+00 5.22877e+01 -8.88716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42389e+04 -1.51036e+04 -1.23021e+05 3.04271e+04 -9.25937e+04 Temperature Pressure (bar) Constr. rmsd 2.98006e+02 -3.28048e+01 1.93126e-04 DD step 238809999 load imb.: force 24.2% Step Time Lambda 238810000 4776200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92153e+03 1.20145e+04 1.24366e+01 6.41001e+01 -8.89565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45318e+04 -1.51399e+04 -1.23616e+05 3.07803e+04 -9.28353e+04 Temperature Pressure (bar) Constr. rmsd 3.01466e+02 -6.47943e+01 1.99376e-04 DD step 238814999 load imb.: force 23.0% Step Time Lambda 238815000 4776300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08064e+03 1.20772e+04 1.12796e+01 5.75356e+01 -8.86685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39902e+04 -1.51781e+04 -1.22610e+05 3.09559e+04 -9.16544e+04 Temperature Pressure (bar) Constr. rmsd 3.03186e+02 -1.16338e+00 2.02549e-04 DD step 238819999 load imb.: force 22.9% Step Time Lambda 238820000 4776400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02919e+03 1.17671e+04 1.19546e+01 7.78438e+01 -8.91785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40070e+04 -1.49300e+04 -1.23230e+05 2.99664e+04 -9.32631e+04 Temperature Pressure (bar) Constr. rmsd 2.93494e+02 -7.59706e+01 1.99385e-04 DD step 238824999 load imb.: force 25.5% Step Time Lambda 238825000 4776500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95949e+03 1.18118e+04 1.76578e+01 8.18035e+01 -8.91909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42392e+04 -1.50639e+04 -1.23623e+05 3.04873e+04 -9.31359e+04 Temperature Pressure (bar) Constr. rmsd 2.98596e+02 -5.21932e+01 1.89473e-04 DD step 238829999 load imb.: force 22.2% Step Time Lambda 238830000 4776600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85565e+03 1.17498e+04 1.85864e+01 4.85197e+01 -8.87112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38460e+04 -1.49363e+04 -1.22821e+05 3.02706e+04 -9.25503e+04 Temperature Pressure (bar) Constr. rmsd 2.96473e+02 -7.07163e+01 1.86135e-04 DD step 238834999 load imb.: force 23.5% Step Time Lambda 238835000 4776700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07589e+03 1.19424e+04 1.87905e+01 5.15561e+01 -8.93361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38095e+04 -1.51104e+04 -1.23167e+05 3.02469e+04 -9.29205e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 -9.24681e+01 1.83506e-04 DD step 238839999 load imb.: force 24.0% Step Time Lambda 238840000 4776800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89214e+03 1.19194e+04 1.50977e+01 4.57859e+01 -8.91336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41643e+04 -1.51282e+04 -1.23554e+05 3.04971e+04 -9.30566e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 2.95892e+01 1.89451e-04 DD step 238844999 load imb.: force 20.4% Step Time Lambda 238845000 4776900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82938e+03 1.19483e+04 1.38527e+01 4.21954e+01 -8.92698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45836e+04 -1.49968e+04 -1.24016e+05 3.09247e+04 -9.30918e+04 Temperature Pressure (bar) Constr. rmsd 3.02880e+02 -1.31613e+01 1.92414e-04 DD step 238849999 load imb.: force 25.2% Step Time Lambda 238850000 4777000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79606e+03 1.18971e+04 1.35819e+01 6.98770e+01 -8.89439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42057e+04 -1.50730e+04 -1.23446e+05 3.03301e+04 -9.31159e+04 Temperature Pressure (bar) Constr. rmsd 2.97057e+02 1.55037e+01 1.92459e-04 DD step 238854999 load imb.: force 24.0% Step Time Lambda 238855000 4777100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08798e+03 1.18243e+04 2.00202e+01 4.42493e+01 -8.96344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38328e+04 -1.49789e+04 -1.23470e+05 3.04862e+04 -9.29834e+04 Temperature Pressure (bar) Constr. rmsd 2.98585e+02 -1.78605e+01 2.01410e-04 DD step 238859999 load imb.: force 26.1% Step Time Lambda 238860000 4777200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13674e+03 1.20838e+04 2.30073e+01 6.37645e+01 -8.97264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43595e+04 -1.51532e+04 -1.23932e+05 3.07914e+04 -9.31405e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -4.30117e+01 2.10531e-04 DD step 238864999 load imb.: force 26.5% Step Time Lambda 238865000 4777300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02993e+03 1.19579e+04 3.30967e+01 5.27529e+01 -8.91598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42500e+04 -1.49991e+04 -1.23335e+05 3.06560e+04 -9.26792e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 8.32074e+01 1.93129e-04 DD step 238869999 load imb.: force 20.4% Step Time Lambda 238870000 4777400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26659e+03 1.18085e+04 1.89539e+01 6.85705e+01 -8.96727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35990e+04 -1.49587e+04 -1.23068e+05 3.08129e+04 -9.22548e+04 Temperature Pressure (bar) Constr. rmsd 3.01785e+02 -1.52849e+01 2.01119e-04 DD step 238874999 load imb.: force 23.2% Step Time Lambda 238875000 4777500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02846e+03 1.21095e+04 1.45900e+01 7.22151e+01 -8.94695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40848e+04 -1.51707e+04 -1.23500e+05 3.06729e+04 -9.28273e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 -8.11667e+01 1.84772e-04 DD step 238879999 load imb.: force 19.4% Step Time Lambda 238880000 4777600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02078e+03 1.19000e+04 1.85139e+01 5.06974e+01 -8.93134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37453e+04 -1.48877e+04 -1.22956e+05 3.13143e+04 -9.16420e+04 Temperature Pressure (bar) Constr. rmsd 3.06696e+02 1.92423e+01 2.06009e-04 DD step 238884999 load imb.: force 22.8% Step Time Lambda 238885000 4777700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02542e+03 1.18535e+04 1.76215e+01 5.20548e+01 -8.93676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38746e+04 -1.50310e+04 -1.23325e+05 2.98736e+04 -9.34510e+04 Temperature Pressure (bar) Constr. rmsd 2.92585e+02 -5.53664e+01 1.92906e-04 DD step 238889999 load imb.: force 25.6% Step Time Lambda 238890000 4777800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12813e+03 1.19965e+04 1.19247e+01 5.26531e+01 -8.94424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44234e+04 -1.51077e+04 -1.23784e+05 3.03263e+04 -9.34580e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 -7.54007e+01 2.05171e-04 DD step 238894999 load imb.: force 22.9% Step Time Lambda 238895000 4777900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90283e+03 1.20609e+04 1.28702e+01 7.27188e+01 -8.92817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43685e+04 -1.49647e+04 -1.23566e+05 3.06554e+04 -9.29102e+04 Temperature Pressure (bar) Constr. rmsd 3.00242e+02 -9.54485e+01 1.92884e-04 Writing checkpoint, step 238898530 at Thu Apr 9 14:24:43 2015 DD step 238899999 load imb.: force 23.6% Step Time Lambda 238900000 4778000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03420e+03 1.18416e+04 2.08241e+01 5.99660e+01 -8.96118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42500e+04 -1.50634e+04 -1.23969e+05 3.01017e+04 -9.38669e+04 Temperature Pressure (bar) Constr. rmsd 2.94819e+02 -9.22828e+00 1.89230e-04 DD step 238904999 load imb.: force 22.7% Step Time Lambda 238905000 4778100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99855e+03 1.20343e+04 1.94074e+01 6.21956e+01 -8.90801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39311e+04 -1.51262e+04 -1.23023e+05 3.04768e+04 -9.25461e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 -1.81711e+01 2.04357e-04 DD step 238909999 load imb.: force 20.9% Step Time Lambda 238910000 4778200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27643e+03 1.18048e+04 3.03284e+01 6.97841e+01 -8.93382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39942e+04 -1.50546e+04 -1.23206e+05 3.09024e+04 -9.23033e+04 Temperature Pressure (bar) Constr. rmsd 3.02662e+02 3.03752e+01 1.95880e-04 DD step 238914999 load imb.: force 20.6% Step Time Lambda 238915000 4778300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01097e+03 1.19596e+04 1.58719e+01 5.79556e+01 -8.97697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42964e+04 -1.51225e+04 -1.24144e+05 3.09039e+04 -9.32404e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 -4.34427e+01 2.00099e-04 DD step 238919999 load imb.: force 21.1% Step Time Lambda 238920000 4778400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15427e+03 1.21451e+04 3.69419e+01 6.17415e+01 -8.96463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48172e+04 -1.53126e+04 -1.24378e+05 3.06286e+04 -9.37495e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -2.26941e+00 1.98749e-04 DD step 238924999 load imb.: force 26.1% Step Time Lambda 238925000 4778500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02177e+03 1.19492e+04 1.93723e+01 7.14473e+01 -8.97721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41176e+04 -1.50861e+04 -1.23914e+05 3.03010e+04 -9.36130e+04 Temperature Pressure (bar) Constr. rmsd 2.96772e+02 -1.40635e+02 1.96325e-04 DD step 238929999 load imb.: force 25.3% Step Time Lambda 238930000 4778600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88533e+03 1.18405e+04 1.65442e+01 5.59463e+01 -8.96639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34719e+04 -1.49757e+04 -1.23313e+05 3.05446e+04 -9.27686e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -4.78058e+01 1.94318e-04 DD step 238934999 load imb.: force 24.5% Step Time Lambda 238935000 4778700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11614e+03 1.17756e+04 1.11290e+01 4.24094e+01 -8.92948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35535e+04 -1.49340e+04 -1.22837e+05 3.07637e+04 -9.20733e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 7.04048e+01 1.95889e-04 DD step 238939999 load imb.: force 25.6% Step Time Lambda 238940000 4778800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01176e+03 1.19075e+04 1.93963e+01 8.20952e+01 -8.90744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40811e+04 -1.51801e+04 -1.23315e+05 3.06653e+04 -9.26496e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -3.43881e+01 2.03411e-04 DD step 238944999 load imb.: force 26.6% Step Time Lambda 238945000 4778900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92296e+03 1.18986e+04 2.76358e+01 5.97750e+01 -8.91869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34689e+04 -1.50292e+04 -1.22776e+05 3.08326e+04 -9.19435e+04 Temperature Pressure (bar) Constr. rmsd 3.01978e+02 -1.86112e+01 1.88352e-04 DD step 238949999 load imb.: force 22.9% Step Time Lambda 238950000 4779000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03196e+03 1.19458e+04 1.36717e+01 4.45174e+01 -8.93479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42597e+04 -1.50794e+04 -1.23651e+05 3.03818e+04 -9.32693e+04 Temperature Pressure (bar) Constr. rmsd 2.97562e+02 4.94351e+01 2.05728e-04 DD step 238954999 load imb.: force 21.6% Step Time Lambda 238955000 4779100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07670e+03 1.20025e+04 9.66173e+00 6.54942e+01 -8.88116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43707e+04 -1.50787e+04 -1.23107e+05 3.05678e+04 -9.25388e+04 Temperature Pressure (bar) Constr. rmsd 2.99384e+02 -4.09077e+01 2.07229e-04 DD step 238959999 load imb.: force 28.1% Step Time Lambda 238960000 4779200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98025e+03 1.17783e+04 2.83202e+01 5.51283e+01 -8.93512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37080e+04 -1.49289e+04 -1.23146e+05 3.11086e+04 -9.20375e+04 Temperature Pressure (bar) Constr. rmsd 3.04681e+02 -1.07136e+00 1.90146e-04 DD step 238964999 load imb.: force 24.0% Step Time Lambda 238965000 4779300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18004e+03 1.19290e+04 1.25762e+01 4.97319e+01 -8.99411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39215e+04 -1.49831e+04 -1.23674e+05 3.04953e+04 -9.31791e+04 Temperature Pressure (bar) Constr. rmsd 2.98674e+02 9.06878e+01 1.84831e-04 DD step 238969999 load imb.: force 25.2% Step Time Lambda 238970000 4779400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11139e+03 1.19242e+04 1.88030e+01 4.83483e+01 -8.91553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41753e+04 -1.50048e+04 -1.23233e+05 3.03504e+04 -9.28822e+04 Temperature Pressure (bar) Constr. rmsd 2.97255e+02 2.39224e+01 1.98267e-04 DD step 238974999 load imb.: force 24.6% Step Time Lambda 238975000 4779500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21129e+03 1.21337e+04 1.31605e+01 4.28859e+01 -8.92033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44061e+04 -1.51805e+04 -1.23389e+05 3.04101e+04 -9.29787e+04 Temperature Pressure (bar) Constr. rmsd 2.97840e+02 3.36696e+01 1.93941e-04 DD step 238979999 load imb.: force 23.4% Step Time Lambda 238980000 4779600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12654e+03 1.19388e+04 1.60414e+01 6.10145e+01 -8.97497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43304e+04 -1.50487e+04 -1.23986e+05 3.02824e+04 -9.37039e+04 Temperature Pressure (bar) Constr. rmsd 2.96589e+02 -2.06287e+00 1.98905e-04 DD step 238984999 load imb.: force 26.0% Step Time Lambda 238985000 4779700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10495e+03 1.17073e+04 1.35163e+01 4.79214e+01 -8.92665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32432e+04 -1.48870e+04 -1.22523e+05 3.03773e+04 -9.21458e+04 Temperature Pressure (bar) Constr. rmsd 2.97518e+02 -9.70847e+01 1.97558e-04 DD step 238989999 load imb.: force 25.2% Step Time Lambda 238990000 4779800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00251e+03 1.17946e+04 1.94127e+01 6.12362e+01 -8.89731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36902e+04 -1.48064e+04 -1.22592e+05 3.05468e+04 -9.20451e+04 Temperature Pressure (bar) Constr. rmsd 2.99179e+02 3.26110e+01 1.97207e-04 DD step 238994999 load imb.: force 22.4% Step Time Lambda 238995000 4779900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02832e+03 1.19306e+04 3.48911e+01 6.11986e+01 -8.95253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38472e+04 -1.50017e+04 -1.23319e+05 3.04989e+04 -9.28203e+04 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 -4.99922e+00 2.04957e-04 DD step 238999999 load imb.: force 24.7% Step Time Lambda 239000000 4780000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12124e+03 1.20762e+04 2.29689e+01 5.20930e+01 -8.98931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39536e+04 -1.51375e+04 -1.23712e+05 3.09381e+04 -9.27736e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 3.30416e+01 1.92073e-04 DD step 239004999 load imb.: force 27.2% Step Time Lambda 239005000 4780100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07295e+03 1.20271e+04 9.77648e+00 4.76156e+01 -8.98170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37033e+04 -1.50962e+04 -1.23459e+05 3.01954e+04 -9.32636e+04 Temperature Pressure (bar) Constr. rmsd 2.95737e+02 -4.03158e+01 1.79898e-04 DD step 239009999 load imb.: force 21.5% Step Time Lambda 239010000 4780200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02275e+03 1.19531e+04 1.30033e+01 5.19770e+01 -8.91500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40311e+04 -1.50563e+04 -1.23197e+05 3.02961e+04 -9.29005e+04 Temperature Pressure (bar) Constr. rmsd 2.96724e+02 4.41774e+00 1.89122e-04 DD step 239014999 load imb.: force 23.5% Step Time Lambda 239015000 4780300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20941e+03 1.19759e+04 1.56313e+01 4.67226e+01 -8.96967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43203e+04 -1.52227e+04 -1.23992e+05 3.05039e+04 -9.34882e+04 Temperature Pressure (bar) Constr. rmsd 2.98759e+02 -7.67709e+01 1.91358e-04 DD step 239019999 load imb.: force 21.0% Step Time Lambda 239020000 4780400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03363e+03 1.20410e+04 1.20212e+01 5.13997e+01 -8.92932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42401e+04 -1.51892e+04 -1.23584e+05 3.12095e+04 -9.23750e+04 Temperature Pressure (bar) Constr. rmsd 3.05669e+02 5.28067e+01 2.01839e-04 DD step 239024999 load imb.: force 22.3% Step Time Lambda 239025000 4780500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11317e+03 1.18178e+04 1.65272e+01 6.74408e+01 -8.90702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42431e+04 -1.50856e+04 -1.23384e+05 3.04917e+04 -9.28922e+04 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 1.05509e+02 2.02363e-04 DD step 239029999 load imb.: force 23.5% Step Time Lambda 239030000 4780600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94351e+03 1.19274e+04 1.34008e+01 4.95149e+01 -8.95703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40293e+04 -1.49807e+04 -1.23647e+05 3.02982e+04 -9.33484e+04 Temperature Pressure (bar) Constr. rmsd 2.96744e+02 -4.22208e+00 1.93656e-04 DD step 239034999 load imb.: force 20.2% Step Time Lambda 239035000 4780700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99223e+03 1.18382e+04 1.39844e+01 5.17286e+01 -8.98235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35284e+04 -1.51211e+04 -1.23577e+05 3.09905e+04 -9.25863e+04 Temperature Pressure (bar) Constr. rmsd 3.03524e+02 -5.96171e+01 1.91206e-04 DD step 239039999 load imb.: force 25.1% Step Time Lambda 239040000 4780800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08442e+03 1.19947e+04 1.82475e+01 6.46900e+01 -8.96788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36485e+04 -1.49966e+04 -1.23162e+05 3.03454e+04 -9.28164e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 7.04217e-01 1.94338e-04 DD step 239044999 load imb.: force 22.1% Step Time Lambda 239045000 4780900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03341e+03 1.18336e+04 1.42472e+01 5.95732e+01 -8.98808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35236e+04 -1.49375e+04 -1.23401e+05 3.01701e+04 -9.32309e+04 Temperature Pressure (bar) Constr. rmsd 2.95490e+02 -6.86320e+01 1.83920e-04 DD step 239049999 load imb.: force 21.3% Step Time Lambda 239050000 4781000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16099e+03 1.19869e+04 9.24424e+00 7.34301e+01 -8.95365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36506e+04 -1.50902e+04 -1.23047e+05 3.01656e+04 -9.28811e+04 Temperature Pressure (bar) Constr. rmsd 2.95445e+02 -1.45840e+01 2.06909e-04 DD step 239054999 load imb.: force 25.7% Step Time Lambda 239055000 4781100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12642e+03 1.19012e+04 1.51460e+01 7.52220e+01 -8.90281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39980e+04 -1.49019e+04 -1.22810e+05 3.10745e+04 -9.17355e+04 Temperature Pressure (bar) Constr. rmsd 3.04347e+02 -1.57440e+00 2.00449e-04 DD step 239059999 load imb.: force 23.8% Step Time Lambda 239060000 4781200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95262e+03 1.18244e+04 2.84729e+01 4.64387e+01 -8.92896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40865e+04 -1.50272e+04 -1.23551e+05 3.03678e+04 -9.31836e+04 Temperature Pressure (bar) Constr. rmsd 2.97425e+02 2.38746e+01 2.07422e-04 DD step 239064999 load imb.: force 21.7% Step Time Lambda 239065000 4781300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13434e+03 1.18133e+04 3.10888e+01 6.69339e+01 -8.95078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40282e+04 -1.51511e+04 -1.23641e+05 3.08654e+04 -9.27759e+04 Temperature Pressure (bar) Constr. rmsd 3.02299e+02 6.12603e+00 1.99992e-04 DD step 239069999 load imb.: force 25.9% Step Time Lambda 239070000 4781400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98428e+03 1.18094e+04 1.45425e+01 5.14286e+01 -8.90491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46005e+04 -1.49437e+04 -1.23734e+05 3.05543e+04 -9.31793e+04 Temperature Pressure (bar) Constr. rmsd 2.99252e+02 4.76720e+01 1.94943e-04 DD step 239074999 load imb.: force 22.3% Step Time Lambda 239075000 4781500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06270e+03 1.17563e+04 2.19469e+01 6.10111e+01 -8.96055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32907e+04 -1.49905e+04 -1.22985e+05 3.01563e+04 -9.28284e+04 Temperature Pressure (bar) Constr. rmsd 2.95354e+02 8.08079e+00 1.99938e-04 DD step 239079999 load imb.: force 22.8% Step Time Lambda 239080000 4781600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17988e+03 1.19328e+04 1.06390e+01 6.79758e+01 -8.93587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35681e+04 -1.50825e+04 -1.22818e+05 3.03755e+04 -9.24425e+04 Temperature Pressure (bar) Constr. rmsd 2.97501e+02 -7.81598e+00 1.91002e-04 DD step 239084999 load imb.: force 21.4% Step Time Lambda 239085000 4781700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15109e+03 1.17767e+04 1.72359e+01 5.13240e+01 -8.95215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39266e+04 -1.50230e+04 -1.23475e+05 3.07466e+04 -9.27281e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 4.07998e+00 1.98089e-04 DD step 239089999 load imb.: force 27.1% Step Time Lambda 239090000 4781800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01347e+03 1.17727e+04 1.42460e+01 6.30497e+01 -8.94935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38164e+04 -1.51047e+04 -1.23551e+05 3.09565e+04 -9.25947e+04 Temperature Pressure (bar) Constr. rmsd 3.03191e+02 9.75031e+01 1.89575e-04 DD step 239094999 load imb.: force 20.7% Step Time Lambda 239095000 4781900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07589e+03 1.22160e+04 5.83994e+00 7.01778e+01 -8.92630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38079e+04 -1.50538e+04 -1.22757e+05 3.04768e+04 -9.22800e+04 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 -1.13481e+02 1.97252e-04 DD step 239099999 load imb.: force 21.2% Step Time Lambda 239100000 4782000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04313e+03 1.20706e+04 1.47715e+01 5.79391e+01 -8.90857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47551e+04 -1.50977e+04 -1.23752e+05 3.07299e+04 -9.30222e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 2.10227e+00 2.00353e-04 DD step 239104999 load imb.: force 24.2% Step Time Lambda 239105000 4782100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14692e+03 1.19749e+04 1.88972e+01 6.27736e+01 -8.92054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41396e+04 -1.51351e+04 -1.23277e+05 3.09376e+04 -9.23390e+04 Temperature Pressure (bar) Constr. rmsd 3.03006e+02 1.12992e+01 2.04185e-04 DD step 239109999 load imb.: force 23.6% Step Time Lambda 239110000 4782200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07276e+03 1.19801e+04 1.73026e+01 6.92829e+01 -8.88921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47448e+04 -1.50786e+04 -1.23576e+05 3.03463e+04 -9.32298e+04 Temperature Pressure (bar) Constr. rmsd 2.97215e+02 1.82927e+01 1.91782e-04 DD step 239114999 load imb.: force 23.0% Step Time Lambda 239115000 4782300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03071e+03 1.20019e+04 2.16261e+01 5.32996e+01 -8.96361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37879e+04 -1.50045e+04 -1.23321e+05 3.03090e+04 -9.30119e+04 Temperature Pressure (bar) Constr. rmsd 2.96850e+02 -6.92402e+01 1.97294e-04 DD step 239119999 load imb.: force 24.2% Step Time Lambda 239120000 4782400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96949e+03 1.19013e+04 1.85219e+01 5.22146e+01 -8.94927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39027e+04 -1.50436e+04 -1.23497e+05 3.06299e+04 -9.28675e+04 Temperature Pressure (bar) Constr. rmsd 2.99993e+02 -4.93477e+00 1.98624e-04 DD step 239124999 load imb.: force 22.0% Step Time Lambda 239125000 4782500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02170e+03 1.17944e+04 2.61181e+01 5.90696e+01 -8.90825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33778e+04 -1.50057e+04 -1.22565e+05 3.07310e+04 -9.18336e+04 Temperature Pressure (bar) Constr. rmsd 3.00983e+02 -1.50447e+01 1.99269e-04 DD step 239129999 load imb.: force 26.8% Step Time Lambda 239130000 4782600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19398e+03 1.18246e+04 1.39932e+01 6.59398e+01 -8.96994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41549e+04 -1.49840e+04 -1.23740e+05 3.09368e+04 -9.28031e+04 Temperature Pressure (bar) Constr. rmsd 3.02999e+02 -2.09981e+01 1.88448e-04 DD step 239134999 load imb.: force 23.1% Step Time Lambda 239135000 4782700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97303e+03 1.18128e+04 1.61106e+01 6.96167e+01 -8.89494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37448e+04 -1.48761e+04 -1.22699e+05 3.05249e+04 -9.21738e+04 Temperature Pressure (bar) Constr. rmsd 2.98964e+02 1.82875e-01 1.96022e-04 DD step 239139999 load imb.: force 23.7% Step Time Lambda 239140000 4782800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09733e+03 1.19294e+04 1.97411e+01 6.27464e+01 -8.89574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41227e+04 -1.51072e+04 -1.23078e+05 3.04647e+04 -9.26135e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 5.60176e+01 2.05627e-04 DD step 239144999 load imb.: force 22.0% Step Time Lambda 239145000 4782900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11933e+03 1.16549e+04 1.55217e+01 6.06775e+01 -8.94603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31341e+04 -1.49489e+04 -1.22693e+05 3.11131e+04 -9.15798e+04 Temperature Pressure (bar) Constr. rmsd 3.04725e+02 4.49473e+01 2.12783e-04 DD step 239149999 load imb.: force 23.0% Step Time Lambda 239150000 4783000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96020e+03 1.20609e+04 3.04061e+01 4.71793e+01 -8.93439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47730e+04 -1.51425e+04 -1.24161e+05 3.04262e+04 -9.37344e+04 Temperature Pressure (bar) Constr. rmsd 2.97998e+02 -2.32637e+01 1.89839e-04 DD step 239154999 load imb.: force 22.4% Step Time Lambda 239155000 4783100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87106e+03 1.16785e+04 2.21294e+01 6.46092e+01 -8.87304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41053e+04 -1.48406e+04 -1.23040e+05 3.04880e+04 -9.25521e+04 Temperature Pressure (bar) Constr. rmsd 2.98602e+02 9.36199e+01 2.02366e-04 DD step 239159999 load imb.: force 23.4% Step Time Lambda 239160000 4783200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04848e+03 1.19358e+04 2.70563e+01 5.26015e+01 -8.90359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43797e+04 -1.49875e+04 -1.23339e+05 3.04084e+04 -9.29308e+04 Temperature Pressure (bar) Constr. rmsd 2.97823e+02 8.01756e+01 1.97758e-04 DD step 239164999 load imb.: force 28.6% Step Time Lambda 239165000 4783300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08559e+03 1.17270e+04 2.14746e+01 3.62612e+01 -8.94258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43288e+04 -1.50610e+04 -1.23945e+05 3.04343e+04 -9.35108e+04 Temperature Pressure (bar) Constr. rmsd 2.98077e+02 -7.53510e+01 1.97822e-04 DD step 239169999 load imb.: force 29.1% Step Time Lambda 239170000 4783400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13539e+03 1.20422e+04 1.34326e+01 6.84725e+01 -8.92581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44722e+04 -1.50515e+04 -1.23522e+05 3.09880e+04 -9.25343e+04 Temperature Pressure (bar) Constr. rmsd 3.03499e+02 -9.17515e-01 1.93596e-04 DD step 239174999 load imb.: force 22.2% Step Time Lambda 239175000 4783500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97712e+03 1.18716e+04 1.01993e+01 8.09916e+01 -8.89700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44599e+04 -1.51780e+04 -1.23668e+05 3.09800e+04 -9.26881e+04 Temperature Pressure (bar) Constr. rmsd 3.03421e+02 1.13486e+02 2.08650e-04 DD step 239179999 load imb.: force 21.5% Step Time Lambda 239180000 4783600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96154e+03 1.19000e+04 2.92622e+01 6.00762e+01 -8.87443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37151e+04 -1.49415e+04 -1.22450e+05 3.05770e+04 -9.18730e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 -1.31866e+01 1.91859e-04 DD step 239184999 load imb.: force 26.4% Step Time Lambda 239185000 4783700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80374e+03 1.22753e+04 1.23097e+01 6.36005e+01 -8.88913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44383e+04 -1.50303e+04 -1.23205e+05 3.02591e+04 -9.29459e+04 Temperature Pressure (bar) Constr. rmsd 2.96361e+02 -4.70042e+01 1.85332e-04 DD step 239189999 load imb.: force 24.2% Step Time Lambda 239190000 4783800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01486e+03 1.19261e+04 1.14655e+01 8.05582e+01 -8.95080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35374e+04 -1.50905e+04 -1.23103e+05 3.02286e+04 -9.28743e+04 Temperature Pressure (bar) Constr. rmsd 2.96063e+02 -5.04798e+01 1.91695e-04 DD step 239194999 load imb.: force 24.1% Step Time Lambda 239195000 4783900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09310e+03 1.18784e+04 1.66407e+01 4.06213e+01 -8.91454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41861e+04 -1.50257e+04 -1.23328e+05 3.09607e+04 -9.23677e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 4.57750e+01 1.96116e-04 DD step 239199999 load imb.: force 24.2% Step Time Lambda 239200000 4784000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90976e+03 1.17901e+04 9.54686e+00 4.98873e+01 -8.92061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34290e+04 -1.50136e+04 -1.22889e+05 3.04923e+04 -9.23971e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -1.41811e+01 1.95093e-04 DD step 239204999 load imb.: force 25.1% Step Time Lambda 239205000 4784100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90231e+03 1.18184e+04 2.57212e+01 6.57477e+01 -8.92681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39867e+04 -1.51971e+04 -1.23640e+05 3.00406e+04 -9.35991e+04 Temperature Pressure (bar) Constr. rmsd 2.94220e+02 4.01021e+01 1.93581e-04 DD step 239209999 load imb.: force 23.9% Step Time Lambda 239210000 4784200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10122e+03 1.17935e+04 1.53567e+01 5.46910e+01 -8.89235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37842e+04 -1.50417e+04 -1.22785e+05 3.02465e+04 -9.25382e+04 Temperature Pressure (bar) Constr. rmsd 2.96238e+02 2.50719e+00 1.92078e-04 DD step 239214999 load imb.: force 24.8% Step Time Lambda 239215000 4784300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08117e+03 1.19774e+04 1.69418e+01 6.16354e+01 -9.00713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34798e+04 -1.50439e+04 -1.23458e+05 3.06362e+04 -9.28217e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 1.01351e+01 1.89408e-04 DD step 239219999 load imb.: force 22.3% Step Time Lambda 239220000 4784400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26344e+03 1.18606e+04 1.50050e+01 7.87220e+01 -8.92861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45589e+04 -1.51814e+04 -1.23809e+05 3.12217e+04 -9.25869e+04 Temperature Pressure (bar) Constr. rmsd 3.05789e+02 7.99295e+01 2.02400e-04 DD step 239224999 load imb.: force 24.6% Step Time Lambda 239225000 4784500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07622e+03 1.17931e+04 1.88642e+01 3.68181e+01 -8.93670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36694e+04 -1.51095e+04 -1.23221e+05 3.06179e+04 -9.26029e+04 Temperature Pressure (bar) Constr. rmsd 2.99875e+02 4.26844e+01 2.03079e-04 DD step 239229999 load imb.: force 23.6% Step Time Lambda 239230000 4784600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89316e+03 1.17697e+04 1.45139e+01 5.11429e+01 -8.91483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38622e+04 -1.49685e+04 -1.23251e+05 3.05671e+04 -9.26835e+04 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 -2.75476e+01 1.99740e-04 DD step 239234999 load imb.: force 27.1% Step Time Lambda 239235000 4784700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15650e+03 1.19520e+04 7.11218e+00 7.64071e+01 -8.95382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40044e+04 -1.50506e+04 -1.23401e+05 3.02587e+04 -9.31425e+04 Temperature Pressure (bar) Constr. rmsd 2.96357e+02 -3.60734e+01 1.99643e-04 DD step 239239999 load imb.: force 21.0% Step Time Lambda 239240000 4784800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07447e+03 1.19777e+04 1.33243e+01 6.42388e+01 -8.93469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36021e+04 -1.50351e+04 -1.22854e+05 3.09406e+04 -9.19137e+04 Temperature Pressure (bar) Constr. rmsd 3.03036e+02 -7.64696e+01 1.98514e-04 DD step 239244999 load imb.: force 25.1% Step Time Lambda 239245000 4784900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08885e+03 1.21177e+04 1.98231e+01 5.80786e+01 -8.93596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43536e+04 -1.49879e+04 -1.23417e+05 3.04055e+04 -9.30112e+04 Temperature Pressure (bar) Constr. rmsd 2.97795e+02 5.07102e+01 1.98838e-04 DD step 239249999 load imb.: force 23.3% Step Time Lambda 239250000 4785000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93757e+03 1.18962e+04 3.95195e+01 6.77648e+01 -8.93242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36996e+04 -1.48849e+04 -1.22968e+05 3.06030e+04 -9.23647e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 3.60926e+01 1.94228e-04 DD step 239254999 load imb.: force 21.7% Step Time Lambda 239255000 4785100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23861e+03 1.18072e+04 2.01540e+01 6.61086e+01 -8.92343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38976e+04 -1.50908e+04 -1.23091e+05 3.04929e+04 -9.25979e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 7.10471e+01 2.00230e-04 DD step 239259999 load imb.: force 22.5% Step Time Lambda 239260000 4785200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94753e+03 1.20178e+04 1.45811e+01 7.41939e+01 -8.87836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46543e+04 -1.51511e+04 -1.23535e+05 3.12299e+04 -9.23051e+04 Temperature Pressure (bar) Constr. rmsd 3.05869e+02 4.24794e+01 2.09075e-04 DD step 239264999 load imb.: force 19.0% Step Time Lambda 239265000 4785300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18495e+03 1.21496e+04 2.16837e+01 6.49170e+01 -8.92683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48187e+04 -1.50769e+04 -1.23743e+05 3.06581e+04 -9.30847e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 8.89277e+01 2.11377e-04 DD step 239269999 load imb.: force 24.7% Step Time Lambda 239270000 4785400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10502e+03 1.16386e+04 2.59547e+01 7.43501e+01 -8.99425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29566e+04 -1.48492e+04 -1.22904e+05 3.02446e+04 -9.26598e+04 Temperature Pressure (bar) Constr. rmsd 2.96218e+02 1.65471e+01 1.96720e-04 DD step 239274999 load imb.: force 22.0% Step Time Lambda 239275000 4785500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99774e+03 1.20626e+04 1.74954e+01 6.57636e+01 -8.89101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39294e+04 -1.51071e+04 -1.22803e+05 3.08155e+04 -9.19875e+04 Temperature Pressure (bar) Constr. rmsd 3.01810e+02 -1.09729e+02 1.96700e-04 DD step 239279999 load imb.: force 23.1% Step Time Lambda 239280000 4785600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91517e+03 1.19206e+04 1.28989e+01 5.32764e+01 -8.95949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35693e+04 -1.50510e+04 -1.23313e+05 3.08881e+04 -9.24251e+04 Temperature Pressure (bar) Constr. rmsd 3.02521e+02 8.38059e+00 1.98543e-04 DD step 239284999 load imb.: force 22.9% Step Time Lambda 239285000 4785700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06179e+03 1.20036e+04 1.87635e+01 4.91191e+01 -8.90997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44862e+04 -1.50842e+04 -1.23537e+05 3.07184e+04 -9.28185e+04 Temperature Pressure (bar) Constr. rmsd 3.00859e+02 1.12830e+02 1.94522e-04 DD step 239289999 load imb.: force 18.9% Step Time Lambda 239290000 4785800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95193e+03 1.18792e+04 1.72677e+01 4.55322e+01 -8.92839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44433e+04 -1.51555e+04 -1.23989e+05 3.07213e+04 -9.32673e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -9.13288e+00 1.92267e-04 DD step 239294999 load imb.: force 22.5% Step Time Lambda 239295000 4785900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07276e+03 1.19850e+04 1.83863e+01 6.66745e+01 -8.96795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41748e+04 -1.50749e+04 -1.23786e+05 3.05895e+04 -9.31969e+04 Temperature Pressure (bar) Constr. rmsd 2.99597e+02 3.93802e+01 1.97262e-04 DD step 239299999 load imb.: force 25.4% Step Time Lambda 239300000 4786000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01650e+03 1.19739e+04 2.32244e+01 6.42753e+01 -8.90422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42305e+04 -1.50016e+04 -1.23196e+05 3.06102e+04 -9.25862e+04 Temperature Pressure (bar) Constr. rmsd 2.99799e+02 -5.78437e+01 1.94070e-04 DD step 239304999 load imb.: force 23.8% Step Time Lambda 239305000 4786100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14919e+03 1.20278e+04 2.18632e+01 6.16716e+01 -8.90521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43343e+04 -1.51773e+04 -1.23303e+05 3.11639e+04 -9.21393e+04 Temperature Pressure (bar) Constr. rmsd 3.05223e+02 -3.69916e+01 2.13339e-04 DD step 239309999 load imb.: force 22.8% Step Time Lambda 239310000 4786200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20738e+03 1.19228e+04 1.78158e+01 5.67073e+01 -8.95455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40005e+04 -1.52094e+04 -1.23551e+05 3.09233e+04 -9.26273e+04 Temperature Pressure (bar) Constr. rmsd 3.02866e+02 2.33750e+01 2.13254e-04 DD step 239314999 load imb.: force 23.2% Step Time Lambda 239315000 4786300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85209e+03 1.19148e+04 2.16438e+01 7.21405e+01 -8.92525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38840e+04 -1.49927e+04 -1.23269e+05 3.06150e+04 -9.26536e+04 Temperature Pressure (bar) Constr. rmsd 2.99846e+02 3.07506e+01 1.91480e-04 DD step 239319999 load imb.: force 23.4% Step Time Lambda 239320000 4786400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96309e+03 1.18352e+04 1.69353e+01 6.30412e+01 -8.96367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34452e+04 -1.50688e+04 -1.23272e+05 3.09762e+04 -9.22963e+04 Temperature Pressure (bar) Constr. rmsd 3.03384e+02 3.56438e+01 1.90869e-04 DD step 239324999 load imb.: force 20.5% Step Time Lambda 239325000 4786500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23720e+03 1.20274e+04 2.08141e+01 4.79661e+01 -8.95026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41013e+04 -1.50726e+04 -1.23343e+05 3.08254e+04 -9.25177e+04 Temperature Pressure (bar) Constr. rmsd 3.01907e+02 3.39496e+01 2.01426e-04 DD step 239329999 load imb.: force 22.6% Step Time Lambda 239330000 4786600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15129e+03 1.18929e+04 2.41894e+01 6.18037e+01 -8.92839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40501e+04 -1.49681e+04 -1.23172e+05 3.05402e+04 -9.26318e+04 Temperature Pressure (bar) Constr. rmsd 2.99114e+02 6.31790e+01 1.96845e-04 DD step 239334999 load imb.: force 24.9% Step Time Lambda 239335000 4786700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99710e+03 1.19847e+04 2.33608e+01 6.21796e+01 -8.96776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40973e+04 -1.50245e+04 -1.23732e+05 3.04404e+04 -9.32916e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 8.08996e+01 1.85627e-04 DD step 239339999 load imb.: force 20.9% Step Time Lambda 239340000 4786800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01649e+03 1.16762e+04 2.80274e+01 6.97739e+01 -8.91845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29702e+04 -1.47950e+04 -1.22159e+05 3.07619e+04 -9.13972e+04 Temperature Pressure (bar) Constr. rmsd 3.01286e+02 3.96846e+01 2.03083e-04 DD step 239344999 load imb.: force 24.1% Step Time Lambda 239345000 4786900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02695e+03 1.20476e+04 1.66297e+01 5.73095e+01 -8.93621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44837e+04 -1.51467e+04 -1.23844e+05 3.12389e+04 -9.26050e+04 Temperature Pressure (bar) Constr. rmsd 3.05957e+02 3.95949e+01 2.05020e-04 DD step 239349999 load imb.: force 23.8% Step Time Lambda 239350000 4787000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82677e+03 1.19511e+04 1.63488e+01 6.36968e+01 -8.93319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39229e+04 -1.51100e+04 -1.23507e+05 3.06858e+04 -9.28211e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 -7.37726e+01 1.96510e-04 DD step 239354999 load imb.: force 24.3% Step Time Lambda 239355000 4787100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19516e+03 1.18298e+04 2.78818e+01 7.29076e+01 -8.91262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39859e+04 -1.51962e+04 -1.23183e+05 3.03663e+04 -9.28163e+04 Temperature Pressure (bar) Constr. rmsd 2.97411e+02 -5.70891e+01 1.80425e-04 DD step 239359999 load imb.: force 21.4% Step Time Lambda 239360000 4787200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09592e+03 1.20389e+04 1.21047e+01 7.65157e+01 -8.90309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38685e+04 -1.51276e+04 -1.22804e+05 3.07197e+04 -9.20838e+04 Temperature Pressure (bar) Constr. rmsd 3.00872e+02 1.32617e+01 1.96687e-04 Writing checkpoint, step 239363400 at Thu Apr 9 14:39:43 2015 DD step 239364999 load imb.: force 21.0% Step Time Lambda 239365000 4787300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96377e+03 1.18116e+04 2.28328e+01 4.41987e+01 -8.89758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33692e+04 -1.48332e+04 -1.22336e+05 3.07539e+04 -9.15819e+04 Temperature Pressure (bar) Constr. rmsd 3.01207e+02 -3.57655e+01 1.92854e-04 DD step 239369999 load imb.: force 21.6% Step Time Lambda 239370000 4787400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09019e+03 1.18135e+04 1.37845e+01 5.70412e+01 -8.95001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36543e+04 -1.49918e+04 -1.23172e+05 3.08164e+04 -9.23553e+04 Temperature Pressure (bar) Constr. rmsd 3.01819e+02 -1.70336e+01 1.93695e-04 DD step 239374999 load imb.: force 22.5% Step Time Lambda 239375000 4787500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00268e+03 1.17957e+04 5.77729e+00 6.66140e+01 -8.94644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33188e+04 -1.50052e+04 -1.22918e+05 3.04036e+04 -9.25140e+04 Temperature Pressure (bar) Constr. rmsd 2.97776e+02 1.72362e+01 1.93360e-04 DD step 239379999 load imb.: force 21.2% Step Time Lambda 239380000 4787600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82820e+03 1.20378e+04 2.46396e+01 6.18077e+01 -8.93555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45557e+04 -1.50066e+04 -1.23965e+05 3.08790e+04 -9.30864e+04 Temperature Pressure (bar) Constr. rmsd 3.02432e+02 -2.23154e+01 2.01185e-04 DD step 239384999 load imb.: force 23.2% Step Time Lambda 239385000 4787700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93916e+03 1.18327e+04 9.24768e+00 3.82743e+01 -8.90698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35576e+04 -1.50230e+04 -1.22831e+05 3.05417e+04 -9.22893e+04 Temperature Pressure (bar) Constr. rmsd 2.99129e+02 -1.17607e+02 2.02272e-04 DD step 239389999 load imb.: force 21.7% Step Time Lambda 239390000 4787800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87833e+03 1.20099e+04 2.37890e+01 8.92191e+01 -8.93543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38164e+04 -1.49705e+04 -1.23140e+05 3.05828e+04 -9.25571e+04 Temperature Pressure (bar) Constr. rmsd 2.99532e+02 -7.81310e+00 1.95947e-04 DD step 239394999 load imb.: force 21.4% Step Time Lambda 239395000 4787900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24014e+03 1.17321e+04 1.22967e+01 6.48216e+01 -8.97525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34847e+04 -1.48994e+04 -1.23087e+05 3.07454e+04 -9.23419e+04 Temperature Pressure (bar) Constr. rmsd 3.01124e+02 -5.28657e+01 1.93701e-04 DD step 239399999 load imb.: force 19.6% Step Time Lambda 239400000 4788000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28090e+03 1.19247e+04 1.01604e+01 7.49302e+01 -8.91303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35635e+04 -1.51488e+04 -1.22552e+05 3.03039e+04 -9.22480e+04 Temperature Pressure (bar) Constr. rmsd 2.96800e+02 -4.08478e+01 1.88239e-04 DD step 239404999 load imb.: force 24.9% Step Time Lambda 239405000 4788100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13498e+03 1.18339e+04 1.54758e+01 4.92834e+01 -8.90210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38107e+04 -1.51116e+04 -1.22910e+05 3.14757e+04 -9.14340e+04 Temperature Pressure (bar) Constr. rmsd 3.08276e+02 7.34184e+01 1.97626e-04 DD step 239409999 load imb.: force 24.2% Step Time Lambda 239410000 4788200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16997e+03 1.19571e+04 1.13892e+01 6.48102e+01 -8.93474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37041e+04 -1.49992e+04 -1.22847e+05 3.04765e+04 -9.23709e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 2.94597e+01 1.88439e-04 DD step 239414999 load imb.: force 24.1% Step Time Lambda 239415000 4788300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14151e+03 1.20754e+04 1.34040e+01 6.18482e+01 -8.87563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36148e+04 -1.51913e+04 -1.22270e+05 3.04923e+04 -9.17781e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -5.54781e+01 1.92095e-04 DD step 239419999 load imb.: force 23.7% Step Time Lambda 239420000 4788400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14567e+03 1.17295e+04 1.46957e+01 5.50302e+01 -8.92470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32353e+04 -1.49988e+04 -1.22536e+05 3.07790e+04 -9.17572e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 1.94989e+01 2.02003e-04 DD step 239424999 load imb.: force 28.7% Step Time Lambda 239425000 4788500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90914e+03 1.17721e+04 1.68800e+01 5.97783e+01 -8.90411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36280e+04 -1.50214e+04 -1.22933e+05 3.03212e+04 -9.26114e+04 Temperature Pressure (bar) Constr. rmsd 2.96969e+02 -3.66067e+01 2.01004e-04 DD step 239429999 load imb.: force 27.8% Step Time Lambda 239430000 4788600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13799e+03 1.18218e+04 1.13109e+01 7.38726e+01 -8.99949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37141e+04 -1.50485e+04 -1.23712e+05 3.06893e+04 -9.30231e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 -1.01975e+02 1.86657e-04 DD step 239434999 load imb.: force 21.7% Step Time Lambda 239435000 4788700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20239e+03 1.18897e+04 2.09171e+01 6.83109e+01 -8.90286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40598e+04 -1.51456e+04 -1.23053e+05 3.11542e+04 -9.18984e+04 Temperature Pressure (bar) Constr. rmsd 3.05128e+02 -7.19456e+01 2.10717e-04 DD step 239439999 load imb.: force 22.3% Step Time Lambda 239440000 4788800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96718e+03 1.18601e+04 2.68737e+01 5.52568e+01 -8.96586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39366e+04 -1.50452e+04 -1.23731e+05 3.07345e+04 -9.29965e+04 Temperature Pressure (bar) Constr. rmsd 3.01017e+02 -5.04646e+00 2.03584e-04 DD step 239444999 load imb.: force 23.8% Step Time Lambda 239445000 4788900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07835e+03 1.17969e+04 1.18309e+01 4.79047e+01 -8.96156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33963e+04 -1.50149e+04 -1.23092e+05 3.07453e+04 -9.23464e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 -3.18103e+01 1.94660e-04 DD step 239449999 load imb.: force 24.4% Step Time Lambda 239450000 4789000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03282e+03 1.19619e+04 1.19072e+01 4.39946e+01 -8.94127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39420e+04 -1.50681e+04 -1.23372e+05 3.07878e+04 -9.25844e+04 Temperature Pressure (bar) Constr. rmsd 3.01539e+02 -1.51207e+01 2.01024e-04 DD step 239454999 load imb.: force 27.0% Step Time Lambda 239455000 4789100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12107e+03 1.18442e+04 1.42984e+01 6.00339e+01 -8.97258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38985e+04 -1.50120e+04 -1.23597e+05 3.06394e+04 -9.29572e+04 Temperature Pressure (bar) Constr. rmsd 3.00085e+02 -1.61561e+01 1.93186e-04 DD step 239459999 load imb.: force 23.1% Step Time Lambda 239460000 4789200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13701e+03 1.19511e+04 1.47023e+01 5.18863e+01 -8.99051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39490e+04 -1.50544e+04 -1.23754e+05 3.07025e+04 -9.30512e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 6.71638e+01 1.88814e-04 DD step 239464999 load imb.: force 25.4% Step Time Lambda 239465000 4789300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04978e+03 1.17735e+04 3.42298e+01 7.20549e+01 -8.93443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39438e+04 -1.50049e+04 -1.23363e+05 3.07354e+04 -9.26280e+04 Temperature Pressure (bar) Constr. rmsd 3.01026e+02 4.33825e+01 1.95848e-04 DD step 239469999 load imb.: force 28.0% Step Time Lambda 239470000 4789400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19643e+03 1.18330e+04 1.24345e+01 5.67018e+01 -8.91028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40281e+04 -1.50319e+04 -1.23064e+05 3.04765e+04 -9.25877e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 5.31795e+01 1.87485e-04 DD step 239474999 load imb.: force 26.4% Step Time Lambda 239475000 4789500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00061e+03 1.19758e+04 1.18433e+01 5.50424e+01 -8.90840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42375e+04 -1.51466e+04 -1.23425e+05 3.04703e+04 -9.29545e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 8.62282e+01 1.93710e-04 DD step 239479999 load imb.: force 24.0% Step Time Lambda 239480000 4789600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87542e+03 1.20381e+04 2.48386e+01 8.23775e+01 -8.85951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36020e+04 -1.50573e+04 -1.22234e+05 3.09663e+04 -9.12674e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 1.25261e+01 2.02745e-04 DD step 239484999 load imb.: force 22.8% Step Time Lambda 239485000 4789700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13708e+03 1.18768e+04 2.14970e+01 5.12762e+01 -8.90403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40332e+04 -1.49903e+04 -1.22977e+05 3.05498e+04 -9.24273e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 1.79261e+02 1.92811e-04 DD step 239489999 load imb.: force 21.3% Step Time Lambda 239490000 4789800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93534e+03 1.19334e+04 3.52565e+01 9.78646e+01 -9.00069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37853e+04 -1.50271e+04 -1.23817e+05 3.02668e+04 -9.35506e+04 Temperature Pressure (bar) Constr. rmsd 2.96436e+02 -1.01895e+01 1.94356e-04 DD step 239494999 load imb.: force 23.6% Step Time Lambda 239495000 4789900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15792e+03 1.18507e+04 3.32266e+01 7.58082e+01 -8.98802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36922e+04 -1.50455e+04 -1.23500e+05 3.08153e+04 -9.26851e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 2.68131e+01 1.94531e-04 DD step 239499999 load imb.: force 18.7% Step Time Lambda 239500000 4790000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17325e+03 1.18680e+04 3.13095e+01 5.12891e+01 -8.91083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38017e+04 -1.49853e+04 -1.22771e+05 3.04885e+04 -9.22829e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 2.34499e+01 2.05381e-04 DD step 239504999 load imb.: force 21.4% Step Time Lambda 239505000 4790100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99062e+03 1.19729e+04 1.85709e+01 3.88499e+01 -8.94887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40323e+04 -1.51015e+04 -1.23602e+05 3.08489e+04 -9.27526e+04 Temperature Pressure (bar) Constr. rmsd 3.02137e+02 -1.86175e+01 2.05520e-04 DD step 239509999 load imb.: force 21.8% Step Time Lambda 239510000 4790200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13947e+03 1.17167e+04 7.40313e+00 5.23264e+01 -8.88147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40838e+04 -1.48899e+04 -1.22873e+05 3.11276e+04 -9.17450e+04 Temperature Pressure (bar) Constr. rmsd 3.04867e+02 5.78675e+01 1.96532e-04 DD step 239514999 load imb.: force 23.0% Step Time Lambda 239515000 4790300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16564e+03 1.17109e+04 1.57530e+01 5.25367e+01 -8.88330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35063e+04 -1.49742e+04 -1.22369e+05 3.11704e+04 -9.11982e+04 Temperature Pressure (bar) Constr. rmsd 3.05287e+02 2.51676e+00 2.03521e-04 DD step 239519999 load imb.: force 23.0% Step Time Lambda 239520000 4790400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08701e+03 1.20343e+04 1.81764e+01 7.19879e+01 -8.88320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46935e+04 -1.50872e+04 -1.23401e+05 3.09956e+04 -9.24056e+04 Temperature Pressure (bar) Constr. rmsd 3.03575e+02 -1.62183e+01 2.16460e-04 DD step 239524999 load imb.: force 21.5% Step Time Lambda 239525000 4790500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91754e+03 1.18796e+04 2.32438e+01 5.86425e+01 -8.91854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39980e+04 -1.49958e+04 -1.23300e+05 3.07171e+04 -9.25831e+04 Temperature Pressure (bar) Constr. rmsd 3.00846e+02 -1.27157e+01 2.10173e-04 DD step 239529999 load imb.: force 19.8% Step Time Lambda 239530000 4790600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06774e+03 1.17914e+04 1.49602e+01 6.72845e+01 -8.93725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40112e+04 -1.50710e+04 -1.23513e+05 3.08400e+04 -9.26733e+04 Temperature Pressure (bar) Constr. rmsd 3.02050e+02 -1.77917e+01 1.96519e-04 DD step 239534999 load imb.: force 22.7% Step Time Lambda 239535000 4790700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85496e+03 1.16320e+04 1.65388e+01 5.26762e+01 -8.92841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40032e+04 -1.48536e+04 -1.23585e+05 3.05174e+04 -9.30674e+04 Temperature Pressure (bar) Constr. rmsd 2.98891e+02 2.92641e+01 1.90031e-04 DD step 239539999 load imb.: force 21.9% Step Time Lambda 239540000 4790800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97013e+03 1.19053e+04 2.39115e+01 4.87186e+01 -8.93665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40376e+04 -1.49540e+04 -1.23410e+05 3.04923e+04 -9.29178e+04 Temperature Pressure (bar) Constr. rmsd 2.98645e+02 -5.94382e+01 1.90727e-04 DD step 239544999 load imb.: force 26.4% Step Time Lambda 239545000 4790900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10923e+03 1.20494e+04 1.89105e+01 7.15144e+01 -8.87742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44270e+04 -1.51430e+04 -1.23095e+05 3.05667e+04 -9.25285e+04 Temperature Pressure (bar) Constr. rmsd 2.99374e+02 1.19307e+01 1.81189e-04 DD step 239549999 load imb.: force 21.0% Step Time Lambda 239550000 4791000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99135e+03 1.18114e+04 2.79823e+01 6.14790e+01 -8.90516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43357e+04 -1.49677e+04 -1.23463e+05 3.07944e+04 -9.26685e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 2.45028e+01 1.95458e-04 DD step 239554999 load imb.: force 26.2% Step Time Lambda 239555000 4791100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85559e+03 1.18671e+04 1.90663e+01 4.11371e+01 -8.86067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40078e+04 -1.49128e+04 -1.22744e+05 3.09806e+04 -9.17637e+04 Temperature Pressure (bar) Constr. rmsd 3.03427e+02 -7.17568e+01 2.06767e-04 DD step 239559999 load imb.: force 24.3% Step Time Lambda 239560000 4791200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86540e+03 1.18860e+04 8.78951e+00 6.71135e+01 -8.88019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40473e+04 -1.50442e+04 -1.23066e+05 3.05098e+04 -9.25563e+04 Temperature Pressure (bar) Constr. rmsd 2.98817e+02 2.69601e+00 1.92847e-04 DD step 239564999 load imb.: force 22.8% Step Time Lambda 239565000 4791300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24976e+03 1.19093e+04 1.54819e+01 5.44368e+01 -8.95243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43157e+04 -1.51126e+04 -1.23724e+05 3.06324e+04 -9.30913e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 1.17936e+01 1.98084e-04 DD step 239569999 load imb.: force 19.8% Step Time Lambda 239570000 4791400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36831e+03 1.18809e+04 1.01227e+01 8.44265e+01 -8.94071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42467e+04 -1.51214e+04 -1.23431e+05 3.09189e+04 -9.25124e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 3.51698e+01 2.05783e-04 DD step 239574999 load imb.: force 21.1% Step Time Lambda 239575000 4791500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13708e+03 1.19723e+04 2.74208e+01 4.86968e+01 -8.94632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41951e+04 -1.50601e+04 -1.23533e+05 3.05382e+04 -9.29947e+04 Temperature Pressure (bar) Constr. rmsd 2.99095e+02 6.52842e+01 1.93730e-04 DD step 239579999 load imb.: force 22.0% Step Time Lambda 239580000 4791600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09613e+03 1.18127e+04 8.49530e+00 5.27148e+01 -8.94668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40377e+04 -1.49571e+04 -1.23492e+05 3.08202e+04 -9.26713e+04 Temperature Pressure (bar) Constr. rmsd 3.01857e+02 6.77843e+01 1.93676e-04 DD step 239584999 load imb.: force 25.0% Step Time Lambda 239585000 4791700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97425e+03 1.19075e+04 1.03778e+01 5.30504e+01 -8.93819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42112e+04 -1.50397e+04 -1.23688e+05 3.10999e+04 -9.25878e+04 Temperature Pressure (bar) Constr. rmsd 3.04596e+02 8.13720e+01 2.02696e-04 DD step 239589999 load imb.: force 21.7% Step Time Lambda 239590000 4791800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09959e+03 1.19678e+04 1.69852e+01 6.21340e+01 -8.96892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34836e+04 -1.50873e+04 -1.23114e+05 3.06231e+04 -9.24905e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 7.21090e+00 2.01989e-04 DD step 239594999 load imb.: force 20.4% Step Time Lambda 239595000 4791900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80340e+03 1.18991e+04 1.92822e+01 4.74165e+01 -8.91809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38051e+04 -1.49994e+04 -1.23216e+05 3.03468e+04 -9.28694e+04 Temperature Pressure (bar) Constr. rmsd 2.97220e+02 2.19380e+01 1.93247e-04 DD step 239599999 load imb.: force 21.2% Step Time Lambda 239600000 4792000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11129e+03 1.19291e+04 1.76171e+01 4.73006e+01 -8.90580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39754e+04 -1.49904e+04 -1.22918e+05 3.08557e+04 -9.20627e+04 Temperature Pressure (bar) Constr. rmsd 3.02204e+02 7.79456e+01 1.94571e-04 DD step 239604999 load imb.: force 21.4% Step Time Lambda 239605000 4792100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00601e+03 1.21213e+04 1.06077e+01 7.07842e+01 -8.87055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43015e+04 -1.50563e+04 -1.22855e+05 3.05084e+04 -9.23462e+04 Temperature Pressure (bar) Constr. rmsd 2.98803e+02 -6.33699e+01 1.92395e-04 DD step 239609999 load imb.: force 22.2% Step Time Lambda 239610000 4792200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00944e+03 1.17363e+04 1.87768e+01 7.31071e+01 -8.94269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39734e+04 -1.50475e+04 -1.23610e+05 3.08494e+04 -9.27607e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -5.94830e+01 1.99407e-04 DD step 239614999 load imb.: force 24.0% Step Time Lambda 239615000 4792300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02720e+03 1.16083e+04 1.13939e+01 6.11465e+01 -8.93697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27743e+04 -1.48085e+04 -1.22245e+05 3.02859e+04 -9.19586e+04 Temperature Pressure (bar) Constr. rmsd 2.96624e+02 -4.11929e+01 1.81281e-04 DD step 239619999 load imb.: force 23.0% Step Time Lambda 239620000 4792400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10417e+03 1.17127e+04 1.54533e+01 8.64881e+01 -8.94452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34747e+04 -1.49879e+04 -1.22989e+05 3.05681e+04 -9.24208e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 -3.93928e+00 1.88224e-04 DD step 239624999 load imb.: force 22.9% Step Time Lambda 239625000 4792500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02154e+03 1.20606e+04 1.91184e+01 7.13527e+01 -8.95554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36604e+04 -1.50178e+04 -1.23061e+05 3.11019e+04 -9.19591e+04 Temperature Pressure (bar) Constr. rmsd 3.04615e+02 8.99520e+01 1.92153e-04 DD step 239629999 load imb.: force 23.3% Step Time Lambda 239630000 4792600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01507e+03 1.20631e+04 2.25706e+01 6.15315e+01 -8.99204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43972e+04 -1.50334e+04 -1.24189e+05 3.06100e+04 -9.35787e+04 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 6.08266e+01 1.98388e-04 DD step 239634999 load imb.: force 21.4% Step Time Lambda 239635000 4792700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89249e+03 1.23419e+04 1.28459e+01 5.62038e+01 -8.93213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44873e+04 -1.52372e+04 -1.23742e+05 3.05775e+04 -9.31649e+04 Temperature Pressure (bar) Constr. rmsd 2.99479e+02 -6.10519e+01 1.99367e-04 DD step 239639999 load imb.: force 21.0% Step Time Lambda 239640000 4792800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18575e+03 1.19342e+04 1.21969e+01 5.53670e+01 -8.91878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39543e+04 -1.50963e+04 -1.23051e+05 3.05565e+04 -9.24943e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 5.29100e+01 1.98038e-04 DD step 239644999 load imb.: force 23.9% Step Time Lambda 239645000 4792900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95658e+03 1.19292e+04 2.20075e+01 7.26171e+01 -8.94979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40483e+04 -1.50329e+04 -1.23599e+05 3.05306e+04 -9.30683e+04 Temperature Pressure (bar) Constr. rmsd 2.99020e+02 -1.50681e+01 1.94906e-04 DD step 239649999 load imb.: force 21.4% Step Time Lambda 239650000 4793000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97456e+03 1.17089e+04 2.95107e+01 5.58014e+01 -8.88657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34578e+04 -1.48258e+04 -1.22381e+05 3.06911e+04 -9.16895e+04 Temperature Pressure (bar) Constr. rmsd 3.00592e+02 5.75140e+00 1.97869e-04 DD step 239654999 load imb.: force 26.5% Step Time Lambda 239655000 4793100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88224e+03 1.17199e+04 1.92779e+01 5.80345e+01 -8.90832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36130e+04 -1.48100e+04 -1.22827e+05 3.07322e+04 -9.20945e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -8.77734e+00 1.99792e-04 DD step 239659999 load imb.: force 22.0% Step Time Lambda 239660000 4793200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14286e+03 1.18325e+04 2.65674e+01 6.31595e+01 -8.92204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32274e+04 -1.49871e+04 -1.22370e+05 3.04932e+04 -9.18766e+04 Temperature Pressure (bar) Constr. rmsd 2.98653e+02 1.08598e+01 2.00806e-04 DD step 239664999 load imb.: force 25.2% Step Time Lambda 239665000 4793300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10466e+03 1.18457e+04 2.37915e+01 6.89889e+01 -8.97585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33308e+04 -1.50301e+04 -1.23076e+05 3.07823e+04 -9.22939e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 -1.03242e+02 1.80309e-04 DD step 239669999 load imb.: force 20.3% Step Time Lambda 239670000 4793400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12546e+03 1.19005e+04 8.86586e+00 5.63553e+01 -8.90099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42311e+04 -1.48949e+04 -1.23045e+05 3.06450e+04 -9.23997e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 2.31979e+01 2.05699e-04 DD step 239674999 load imb.: force 24.4% Step Time Lambda 239675000 4793500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09163e+03 1.19248e+04 2.76448e+01 6.52259e+01 -8.98703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45116e+04 -1.51548e+04 -1.24427e+05 3.07182e+04 -9.37092e+04 Temperature Pressure (bar) Constr. rmsd 3.00857e+02 1.46184e+01 2.06099e-04 DD step 239679999 load imb.: force 21.6% Step Time Lambda 239680000 4793600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23140e+03 1.18958e+04 6.34519e+00 6.15505e+01 -8.95396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43632e+04 -1.50253e+04 -1.23733e+05 3.07550e+04 -9.29781e+04 Temperature Pressure (bar) Constr. rmsd 3.01218e+02 8.17708e+01 1.99239e-04 DD step 239684999 load imb.: force 25.1% Step Time Lambda 239685000 4793700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11372e+03 1.17176e+04 2.57548e+01 5.05649e+01 -8.92432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35770e+04 -1.48639e+04 -1.22776e+05 3.08077e+04 -9.19687e+04 Temperature Pressure (bar) Constr. rmsd 3.01734e+02 -1.23660e+02 1.96806e-04 DD step 239689999 load imb.: force 21.8% Step Time Lambda 239690000 4793800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25325e+03 1.20204e+04 2.17835e+01 5.33109e+01 -8.96504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39749e+04 -1.50373e+04 -1.23314e+05 3.07235e+04 -9.25903e+04 Temperature Pressure (bar) Constr. rmsd 3.00910e+02 -6.07405e+01 1.95454e-04 DD step 239694999 load imb.: force 26.6% Step Time Lambda 239695000 4793900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07366e+03 1.18208e+04 1.49780e+01 6.93432e+01 -8.91189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39769e+04 -1.49222e+04 -1.23039e+05 3.06662e+04 -9.23730e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 8.21572e+01 2.00581e-04 DD step 239699999 load imb.: force 23.6% Step Time Lambda 239700000 4794000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96384e+03 1.20893e+04 1.31696e+01 6.04119e+01 -8.95450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38806e+04 -1.49930e+04 -1.23292e+05 3.10538e+04 -9.22380e+04 Temperature Pressure (bar) Constr. rmsd 3.04144e+02 -1.33926e+01 1.95495e-04 DD step 239704999 load imb.: force 21.5% Step Time Lambda 239705000 4794100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11878e+03 1.17904e+04 1.92655e+01 5.03324e+01 -8.91242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38105e+04 -1.50184e+04 -1.22974e+05 3.06397e+04 -9.23347e+04 Temperature Pressure (bar) Constr. rmsd 3.00088e+02 -3.76572e+01 1.85132e-04 DD step 239709999 load imb.: force 23.0% Step Time Lambda 239710000 4794200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09963e+03 1.19231e+04 1.23765e+01 4.54684e+01 -8.93793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37190e+04 -1.49552e+04 -1.22973e+05 3.02099e+04 -9.27631e+04 Temperature Pressure (bar) Constr. rmsd 2.95879e+02 -1.94848e+01 2.05236e-04 DD step 239714999 load imb.: force 21.4% Step Time Lambda 239715000 4794300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11106e+03 1.17963e+04 1.77299e+01 3.38166e+01 -8.98872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37929e+04 -1.50621e+04 -1.23783e+05 3.13816e+04 -9.24017e+04 Temperature Pressure (bar) Constr. rmsd 3.07354e+02 -1.09065e+02 1.97699e-04 DD step 239719999 load imb.: force 23.4% Step Time Lambda 239720000 4794400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26093e+03 1.19828e+04 1.90042e+01 6.62557e+01 -9.03316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41809e+04 -1.51861e+04 -1.24370e+05 3.05731e+04 -9.37965e+04 Temperature Pressure (bar) Constr. rmsd 2.99437e+02 1.55036e+01 2.01361e-04 DD step 239724999 load imb.: force 24.6% Step Time Lambda 239725000 4794500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02868e+03 1.19245e+04 2.36879e+01 4.14483e+01 -8.94020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31336e+04 -1.50167e+04 -1.22534e+05 3.06702e+04 -9.18638e+04 Temperature Pressure (bar) Constr. rmsd 3.00387e+02 5.85900e+01 1.94664e-04 DD step 239729999 load imb.: force 20.5% Step Time Lambda 239730000 4794600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04090e+03 1.18745e+04 2.04401e+01 4.32793e+01 -8.94340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40404e+04 -1.50239e+04 -1.23519e+05 3.11933e+04 -9.23260e+04 Temperature Pressure (bar) Constr. rmsd 3.05510e+02 2.16643e+01 1.94600e-04 DD step 239734999 load imb.: force 22.9% Step Time Lambda 239735000 4794700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90420e+03 1.17953e+04 2.91286e+01 5.74776e+01 -8.92687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35520e+04 -1.48281e+04 -1.22863e+05 3.06847e+04 -9.21780e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 -4.42380e+01 2.04822e-04 DD step 239739999 load imb.: force 20.1% Step Time Lambda 239740000 4794800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33588e+03 1.18263e+04 2.24137e+01 8.99987e+01 -8.85664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44186e+04 -1.51311e+04 -1.22841e+05 3.03736e+04 -9.24679e+04 Temperature Pressure (bar) Constr. rmsd 2.97482e+02 6.54336e+01 2.08563e-04 DD step 239744999 load imb.: force 23.8% Step Time Lambda 239745000 4794900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01121e+03 1.19008e+04 3.93354e+01 6.36443e+01 -8.90139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42841e+04 -1.49907e+04 -1.23274e+05 3.07832e+04 -9.24906e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 7.14458e+00 1.99503e-04 DD step 239749999 load imb.: force 27.0% Step Time Lambda 239750000 4795000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95047e+03 1.17822e+04 1.53148e+01 6.06811e+01 -8.86101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40403e+04 -1.49863e+04 -1.22828e+05 3.04962e+04 -9.23319e+04 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 1.33013e+01 1.91512e-04 DD step 239754999 load imb.: force 22.3% Step Time Lambda 239755000 4795100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22072e+03 1.16385e+04 1.58835e+01 6.16847e+01 -8.92761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.26713e+04 -1.47560e+04 -1.21767e+05 3.07894e+04 -9.09772e+04 Temperature Pressure (bar) Constr. rmsd 3.01554e+02 1.95446e+01 1.99459e-04 DD step 239759999 load imb.: force 24.3% Step Time Lambda 239760000 4795200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07886e+03 1.17482e+04 2.52043e+01 4.56929e+01 -8.91526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34346e+04 -1.50024e+04 -1.22692e+05 3.11476e+04 -9.15441e+04 Temperature Pressure (bar) Constr. rmsd 3.05063e+02 -4.20886e+01 2.00756e-04 DD step 239764999 load imb.: force 21.8% Step Time Lambda 239765000 4795300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99353e+03 1.18811e+04 1.10637e+01 5.51153e+01 -8.92721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42375e+04 -1.49985e+04 -1.23567e+05 3.09497e+04 -9.26177e+04 Temperature Pressure (bar) Constr. rmsd 3.03125e+02 5.35968e+01 2.02615e-04 DD step 239769999 load imb.: force 22.8% Step Time Lambda 239770000 4795400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07353e+03 1.16793e+04 1.94921e+01 4.42500e+01 -8.95240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38839e+04 -1.49168e+04 -1.23508e+05 3.07869e+04 -9.27212e+04 Temperature Pressure (bar) Constr. rmsd 3.01530e+02 6.82336e+01 2.00956e-04 DD step 239774999 load imb.: force 23.4% Step Time Lambda 239775000 4795500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89854e+03 1.19197e+04 1.39735e+01 4.50363e+01 -8.91132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39939e+04 -1.50953e+04 -1.23325e+05 3.08510e+04 -9.24742e+04 Temperature Pressure (bar) Constr. rmsd 3.02158e+02 -4.70670e+01 1.91903e-04 DD step 239779999 load imb.: force 22.9% Step Time Lambda 239780000 4795600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94128e+03 1.16309e+04 6.44008e+00 6.18884e+01 -8.90263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35042e+04 -1.48576e+04 -1.22748e+05 3.05315e+04 -9.22162e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 2.61858e+01 1.80221e-04 DD step 239784999 load imb.: force 23.0% Step Time Lambda 239785000 4795700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86031e+03 1.18836e+04 1.66454e+01 6.34665e+01 -8.88204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36157e+04 -1.49796e+04 -1.22592e+05 3.05801e+04 -9.20116e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 5.55508e+01 2.04910e-04 DD step 239789999 load imb.: force 24.6% Step Time Lambda 239790000 4795800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16195e+03 1.17035e+04 2.11716e+01 5.14883e+01 -8.97275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39090e+04 -1.49837e+04 -1.23682e+05 3.05416e+04 -9.31404e+04 Temperature Pressure (bar) Constr. rmsd 2.99127e+02 1.10881e+01 1.96117e-04 DD step 239794999 load imb.: force 22.5% Step Time Lambda 239795000 4795900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04309e+03 1.17049e+04 2.78849e+01 6.00667e+01 -8.96184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41417e+04 -1.49605e+04 -1.23885e+05 3.11357e+04 -9.27489e+04 Temperature Pressure (bar) Constr. rmsd 3.04946e+02 1.11358e+02 1.97558e-04 DD step 239799999 load imb.: force 24.9% Step Time Lambda 239800000 4796000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14087e+03 1.21424e+04 1.53913e+01 5.85950e+01 -8.95150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42470e+04 -1.51036e+04 -1.23508e+05 3.04025e+04 -9.31059e+04 Temperature Pressure (bar) Constr. rmsd 2.97765e+02 4.50846e+00 1.98243e-04 DD step 239804999 load imb.: force 22.5% Step Time Lambda 239805000 4796100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11371e+03 1.19020e+04 1.64950e+01 7.03466e+01 -8.93184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38784e+04 -1.49697e+04 -1.23064e+05 3.07522e+04 -9.23117e+04 Temperature Pressure (bar) Constr. rmsd 3.01191e+02 4.54162e+01 2.03169e-04 DD step 239809999 load imb.: force 25.6% Step Time Lambda 239810000 4796200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05183e+03 1.22117e+04 2.35505e+01 5.47062e+01 -8.94129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39742e+04 -1.51992e+04 -1.23244e+05 3.06850e+04 -9.25595e+04 Temperature Pressure (bar) Constr. rmsd 3.00532e+02 -1.96653e+01 1.87438e-04 DD step 239814999 load imb.: force 22.7% Step Time Lambda 239815000 4796300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94719e+03 1.17111e+04 2.58974e+01 5.14501e+01 -8.92884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40721e+04 -1.49531e+04 -1.23578e+05 3.07805e+04 -9.27975e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 1.75797e+01 2.06411e-04 DD step 239819999 load imb.: force 22.8% Step Time Lambda 239820000 4796400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95835e+03 1.19545e+04 1.29354e+01 5.04838e+01 -8.95563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42902e+04 -1.51542e+04 -1.24024e+05 3.04050e+04 -9.36193e+04 Temperature Pressure (bar) Constr. rmsd 2.97790e+02 2.42087e+01 1.93903e-04 DD step 239824999 load imb.: force 23.0% Step Time Lambda 239825000 4796500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15863e+03 1.19659e+04 1.77409e+01 5.18328e+01 -8.92068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40064e+04 -1.51310e+04 -1.23150e+05 3.05152e+04 -9.26349e+04 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 -9.22161e+01 2.01768e-04 Writing checkpoint, step 239828195 at Thu Apr 9 14:54:43 2015 DD step 239829999 load imb.: force 23.2% Step Time Lambda 239830000 4796600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10622e+03 1.18652e+04 1.24889e+01 5.63257e+01 -8.96465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34754e+04 -1.49834e+04 -1.23065e+05 3.04245e+04 -9.26406e+04 Temperature Pressure (bar) Constr. rmsd 2.97981e+02 -6.01549e+01 1.98768e-04 DD step 239834999 load imb.: force 25.9% Step Time Lambda 239835000 4796700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12935e+03 1.20422e+04 2.51260e+01 5.25452e+01 -8.95413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38631e+04 -1.50786e+04 -1.23234e+05 3.06658e+04 -9.25680e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -7.29369e+01 1.89266e-04 DD step 239839999 load imb.: force 22.1% Step Time Lambda 239840000 4796800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98627e+03 1.17809e+04 1.75052e+01 6.37738e+01 -8.93838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37914e+04 -1.51084e+04 -1.23435e+05 3.06390e+04 -9.27961e+04 Temperature Pressure (bar) Constr. rmsd 3.00082e+02 -9.25346e+01 2.09927e-04 DD step 239844999 load imb.: force 25.8% Step Time Lambda 239845000 4796900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07340e+03 1.20333e+04 1.23565e+01 5.91748e+01 -8.94079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49097e+04 -1.51176e+04 -1.24257e+05 3.10186e+04 -9.32383e+04 Temperature Pressure (bar) Constr. rmsd 3.03800e+02 4.78578e+01 2.05074e-04 DD step 239849999 load imb.: force 25.0% Step Time Lambda 239850000 4797000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03283e+03 1.17869e+04 2.22447e+01 4.14701e+01 -8.97239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33946e+04 -1.49804e+04 -1.23215e+05 3.05372e+04 -9.26782e+04 Temperature Pressure (bar) Constr. rmsd 2.99084e+02 -7.53913e+01 1.92207e-04 DD step 239854999 load imb.: force 22.6% Step Time Lambda 239855000 4797100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94153e+03 1.19210e+04 1.01445e+01 4.85735e+01 -8.94416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40502e+04 -1.50117e+04 -1.23582e+05 3.09343e+04 -9.26480e+04 Temperature Pressure (bar) Constr. rmsd 3.02974e+02 -4.95660e+01 1.95803e-04 DD step 239859999 load imb.: force 20.9% Step Time Lambda 239860000 4797200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11416e+03 1.18906e+04 3.32234e+01 4.60601e+01 -8.92751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37480e+04 -1.49692e+04 -1.22908e+05 3.05212e+04 -9.23870e+04 Temperature Pressure (bar) Constr. rmsd 2.98928e+02 1.63385e+01 1.95837e-04 DD step 239864999 load imb.: force 22.9% Step Time Lambda 239865000 4797300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16419e+03 1.19991e+04 1.54322e+01 6.93676e+01 -8.91414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43293e+04 -1.51795e+04 -1.23402e+05 3.07084e+04 -9.26937e+04 Temperature Pressure (bar) Constr. rmsd 3.00761e+02 -1.34365e+02 2.02097e-04 DD step 239869999 load imb.: force 20.4% Step Time Lambda 239870000 4797400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13330e+03 1.20531e+04 1.82995e+01 7.45221e+01 -8.90750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46522e+04 -1.51705e+04 -1.23618e+05 3.04393e+04 -9.31792e+04 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 2.57242e+01 1.93798e-04 DD step 239874999 load imb.: force 23.8% Step Time Lambda 239875000 4797500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94015e+03 1.17588e+04 2.05321e+01 7.45031e+01 -8.92665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35628e+04 -1.49800e+04 -1.23015e+05 3.10712e+04 -9.19440e+04 Temperature Pressure (bar) Constr. rmsd 3.04315e+02 2.10413e+01 2.05555e-04 DD step 239879999 load imb.: force 24.0% Step Time Lambda 239880000 4797600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12556e+03 1.20048e+04 1.66922e+01 6.38158e+01 -8.92190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.50608e+04 -1.23436e+05 3.09520e+04 -9.24842e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 3.92677e+01 2.07840e-04 DD step 239884999 load imb.: force 23.4% Step Time Lambda 239885000 4797700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21866e+03 1.17222e+04 1.26939e+01 6.58493e+01 -8.95215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37769e+04 -1.49548e+04 -1.23234e+05 3.05037e+04 -9.27302e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 -1.33783e+01 1.90519e-04 DD step 239889999 load imb.: force 19.9% Step Time Lambda 239890000 4797800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92929e+03 1.19338e+04 1.38479e+01 6.30716e+01 -8.91954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42400e+04 -1.50180e+04 -1.23513e+05 3.05048e+04 -9.30086e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 -8.18046e+01 2.02025e-04 DD step 239894999 load imb.: force 21.6% Step Time Lambda 239895000 4797900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30413e+03 1.20475e+04 2.82847e+01 6.14495e+01 -8.96150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39218e+04 -1.52647e+04 -1.23360e+05 2.99393e+04 -9.34209e+04 Temperature Pressure (bar) Constr. rmsd 2.93228e+02 -8.65771e+01 1.84674e-04 DD step 239899999 load imb.: force 20.8% Step Time Lambda 239900000 4798000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05652e+03 1.18960e+04 1.46519e+01 4.77840e+01 -8.95283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37161e+04 -1.50396e+04 -1.23269e+05 3.06895e+04 -9.25795e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 -6.71571e+01 2.04256e-04 DD step 239904999 load imb.: force 21.4% Step Time Lambda 239905000 4798100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10569e+03 1.19095e+04 3.04346e+01 7.56753e+01 -8.90762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36473e+04 -1.50269e+04 -1.22629e+05 3.07786e+04 -9.18505e+04 Temperature Pressure (bar) Constr. rmsd 3.01449e+02 1.07072e+00 2.09057e-04 DD step 239909999 load imb.: force 20.7% Step Time Lambda 239910000 4798200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18250e+03 1.19183e+04 1.41210e+01 6.31801e+01 -8.91688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43997e+04 -1.52094e+04 -1.23600e+05 3.07739e+04 -9.28257e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 -6.16716e+01 1.89467e-04 DD step 239914999 load imb.: force 21.3% Step Time Lambda 239915000 4798300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11965e+03 1.20691e+04 2.73851e+01 7.26263e+01 -8.93944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43073e+04 -1.50608e+04 -1.23474e+05 3.04647e+04 -9.30090e+04 Temperature Pressure (bar) Constr. rmsd 2.98375e+02 -1.10656e+00 1.95249e-04 DD step 239919999 load imb.: force 21.0% Step Time Lambda 239920000 4798400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99956e+03 1.19475e+04 1.57061e+01 3.45329e+01 -8.93563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44162e+04 -1.50744e+04 -1.23849e+05 3.09847e+04 -9.28648e+04 Temperature Pressure (bar) Constr. rmsd 3.03468e+02 2.77913e+01 1.99334e-04 DD step 239924999 load imb.: force 26.4% Step Time Lambda 239925000 4798500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11759e+03 1.19010e+04 1.63617e+01 5.66907e+01 -8.97863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35793e+04 -1.49323e+04 -1.23206e+05 3.03035e+04 -9.29029e+04 Temperature Pressure (bar) Constr. rmsd 2.96795e+02 -5.33286e+01 1.92721e-04 DD step 239929999 load imb.: force 22.7% Step Time Lambda 239930000 4798600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87149e+03 1.17064e+04 1.07804e+01 4.43282e+01 -8.92108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33786e+04 -1.48363e+04 -1.22793e+05 3.10063e+04 -9.17863e+04 Temperature Pressure (bar) Constr. rmsd 3.03679e+02 -8.19153e+01 1.98542e-04 DD step 239934999 load imb.: force 24.9% Step Time Lambda 239935000 4798700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85721e+03 1.19793e+04 1.65131e+01 5.07742e+01 -8.93067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38705e+04 -1.50018e+04 -1.23275e+05 3.03665e+04 -9.29087e+04 Temperature Pressure (bar) Constr. rmsd 2.97413e+02 2.38055e+01 1.97412e-04 DD step 239939999 load imb.: force 22.6% Step Time Lambda 239940000 4798800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03087e+03 1.20275e+04 1.76488e+01 4.61831e+01 -8.91794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46710e+04 -1.50457e+04 -1.23774e+05 3.10801e+04 -9.26937e+04 Temperature Pressure (bar) Constr. rmsd 3.04402e+02 1.23071e+01 2.08235e-04 DD step 239944999 load imb.: force 22.7% Step Time Lambda 239945000 4798900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27565e+03 1.20038e+04 1.40430e+01 4.57747e+01 -8.96726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48923e+04 -1.51986e+04 -1.24424e+05 3.05021e+04 -9.39221e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -6.50642e+01 1.97739e-04 DD step 239949999 load imb.: force 20.5% Step Time Lambda 239950000 4799000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79104e+03 1.20088e+04 1.47052e+01 4.88262e+01 -8.89221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39803e+04 -1.50005e+04 -1.23040e+05 3.11363e+04 -9.19033e+04 Temperature Pressure (bar) Constr. rmsd 3.04952e+02 -5.99054e+01 2.02890e-04 DD step 239954999 load imb.: force 23.7% Step Time Lambda 239955000 4799100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19457e+03 1.20052e+04 3.46270e+01 6.52580e+01 -8.93316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44058e+04 -1.50418e+04 -1.23480e+05 3.08507e+04 -9.26288e+04 Temperature Pressure (bar) Constr. rmsd 3.02155e+02 2.69525e+01 1.96375e-04 DD step 239959999 load imb.: force 25.2% Step Time Lambda 239960000 4799200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03186e+03 1.17233e+04 1.98103e+01 6.50637e+01 -8.94428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38941e+04 -1.49776e+04 -1.23474e+05 3.08628e+04 -9.26117e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 -6.17570e+01 1.96070e-04 DD step 239964999 load imb.: force 22.6% Step Time Lambda 239965000 4799300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19965e+03 1.18196e+04 2.15843e+01 7.84264e+01 -8.89351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37885e+04 -1.51917e+04 -1.22796e+05 3.09245e+04 -9.18715e+04 Temperature Pressure (bar) Constr. rmsd 3.02878e+02 5.08774e+01 1.97691e-04 DD step 239969999 load imb.: force 22.6% Step Time Lambda 239970000 4799400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16822e+03 1.18228e+04 1.38644e+01 7.08643e+01 -8.99874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32450e+04 -1.49091e+04 -1.23066e+05 3.03868e+04 -9.26789e+04 Temperature Pressure (bar) Constr. rmsd 2.97612e+02 -4.15962e+01 1.95863e-04 DD step 239974999 load imb.: force 23.5% Step Time Lambda 239975000 4799500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99274e+03 1.18550e+04 2.95333e+01 6.12358e+01 -8.97820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37872e+04 -1.49885e+04 -1.23619e+05 3.04667e+04 -9.31525e+04 Temperature Pressure (bar) Constr. rmsd 2.98394e+02 -9.15849e+01 1.92921e-04 DD step 239979999 load imb.: force 18.8% Step Time Lambda 239980000 4799600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02871e+03 1.19145e+04 1.26802e+01 7.01834e+01 -8.95996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38682e+04 -1.50290e+04 -1.23471e+05 3.04481e+04 -9.30226e+04 Temperature Pressure (bar) Constr. rmsd 2.98212e+02 9.52765e+01 1.79440e-04 DD step 239984999 load imb.: force 22.0% Step Time Lambda 239985000 4799700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05403e+03 1.20136e+04 1.68774e+01 4.21192e+01 -8.95230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42401e+04 -1.49943e+04 -1.23631e+05 3.10009e+04 -9.26299e+04 Temperature Pressure (bar) Constr. rmsd 3.03626e+02 -1.04167e+00 2.24825e-04 DD step 239989999 load imb.: force 25.0% Step Time Lambda 239990000 4799800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05032e+03 1.19857e+04 1.16080e+01 7.92101e+01 -8.90281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36098e+04 -1.50690e+04 -1.22580e+05 3.05188e+04 -9.20613e+04 Temperature Pressure (bar) Constr. rmsd 2.98904e+02 3.06474e+01 1.87792e-04 DD step 239994999 load imb.: force 23.5% Step Time Lambda 239995000 4799900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07498e+03 1.21171e+04 1.09024e+01 6.24896e+01 -8.88501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40111e+04 -1.50969e+04 -1.22693e+05 3.01952e+04 -9.24975e+04 Temperature Pressure (bar) Constr. rmsd 2.95735e+02 -4.84558e+01 2.03508e-04 DD step 239999999 load imb.: force 20.0% Step Time Lambda 240000000 4800000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04548e+03 1.17088e+04 1.53413e+01 3.80689e+01 -8.95284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35592e+04 -1.49213e+04 -1.23201e+05 3.07646e+04 -9.24365e+04 Temperature Pressure (bar) Constr. rmsd 3.01312e+02 -9.08134e+01 1.89335e-04 DD step 240004999 load imb.: force 22.9% Step Time Lambda 240005000 4800100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12221e+03 1.19627e+04 1.32290e+01 5.25984e+01 -8.91706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40680e+04 -1.51082e+04 -1.23196e+05 3.09953e+04 -9.22007e+04 Temperature Pressure (bar) Constr. rmsd 3.03571e+02 1.13851e+02 1.98481e-04 DD step 240009999 load imb.: force 24.4% Step Time Lambda 240010000 4800200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97846e+03 1.17845e+04 1.31511e+01 5.04946e+01 -8.89680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41263e+04 -1.49304e+04 -1.23198e+05 3.06010e+04 -9.25970e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 -7.14198e+01 1.96745e-04 DD step 240014999 load imb.: force 23.4% Step Time Lambda 240015000 4800300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16943e+03 1.16206e+04 1.81198e+01 6.19206e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39660e+04 -1.48492e+04 -1.23211e+05 3.07266e+04 -9.24842e+04 Temperature Pressure (bar) Constr. rmsd 3.00939e+02 1.54294e+01 2.01584e-04 DD step 240019999 load imb.: force 24.1% Step Time Lambda 240020000 4800400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01155e+03 1.18307e+04 2.07618e+01 5.54783e+01 -8.99025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34564e+04 -1.50209e+04 -1.23461e+05 3.12348e+04 -9.22265e+04 Temperature Pressure (bar) Constr. rmsd 3.05917e+02 -4.60105e+00 1.98532e-04 DD step 240024999 load imb.: force 25.4% Step Time Lambda 240025000 4800500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15389e+03 1.18565e+04 1.40520e+01 6.87257e+01 -8.96912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35921e+04 -1.49748e+04 -1.23165e+05 3.07418e+04 -9.24232e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 -5.82302e+01 2.08147e-04 DD step 240029999 load imb.: force 23.7% Step Time Lambda 240030000 4800600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07979e+03 1.20029e+04 1.68380e+01 5.70168e+01 -8.91892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42448e+04 -1.50714e+04 -1.23349e+05 3.07951e+04 -9.25537e+04 Temperature Pressure (bar) Constr. rmsd 3.01611e+02 3.99170e+01 2.03017e-04 DD step 240034999 load imb.: force 24.6% Step Time Lambda 240035000 4800700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03335e+03 1.19043e+04 7.72292e+00 4.77726e+01 -8.85476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45532e+04 -1.49553e+04 -1.23063e+05 3.11633e+04 -9.18996e+04 Temperature Pressure (bar) Constr. rmsd 3.05217e+02 3.39151e+01 1.96713e-04 DD step 240039999 load imb.: force 21.8% Step Time Lambda 240040000 4800800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93581e+03 1.20261e+04 1.47081e+01 5.53337e+01 -8.91844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40340e+04 -1.50147e+04 -1.23201e+05 3.07809e+04 -9.24203e+04 Temperature Pressure (bar) Constr. rmsd 3.01471e+02 4.38868e+01 1.96988e-04 DD step 240044999 load imb.: force 20.9% Step Time Lambda 240045000 4800900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21020e+03 1.19556e+04 2.82946e+01 7.15689e+01 -8.93688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39698e+04 -1.50212e+04 -1.23094e+05 3.11211e+04 -9.19730e+04 Temperature Pressure (bar) Constr. rmsd 3.04804e+02 5.14963e+01 1.93657e-04 DD step 240049999 load imb.: force 23.5% Step Time Lambda 240050000 4801000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21617e+03 1.18620e+04 1.41634e+01 5.34161e+01 -8.94665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41906e+04 -1.50691e+04 -1.23580e+05 3.06362e+04 -9.29442e+04 Temperature Pressure (bar) Constr. rmsd 3.00054e+02 2.58218e+01 1.87212e-04 DD step 240054999 load imb.: force 25.4% Step Time Lambda 240055000 4801100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97384e+03 1.18215e+04 1.81032e+01 6.20839e+01 -8.87101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40508e+04 -1.50231e+04 -1.22908e+05 3.00109e+04 -9.28976e+04 Temperature Pressure (bar) Constr. rmsd 2.93930e+02 7.14629e+01 1.92990e-04 DD step 240059999 load imb.: force 24.8% Step Time Lambda 240060000 4801200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01397e+03 1.21023e+04 2.30285e+01 5.96768e+01 -8.88852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.52577e+04 -1.23738e+05 3.03095e+04 -9.34288e+04 Temperature Pressure (bar) Constr. rmsd 2.96855e+02 -2.15426e+01 1.97469e-04 DD step 240064999 load imb.: force 23.8% Step Time Lambda 240065000 4801300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29681e+03 1.20156e+04 1.23989e+01 7.16508e+01 -8.90387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42816e+04 -1.52037e+04 -1.23128e+05 3.10715e+04 -9.20560e+04 Temperature Pressure (bar) Constr. rmsd 3.04318e+02 -1.56885e+01 1.96670e-04 DD step 240069999 load imb.: force 20.4% Step Time Lambda 240070000 4801400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23410e+03 1.19016e+04 2.32960e+01 6.15218e+01 -8.97786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43533e+04 -1.52237e+04 -1.24135e+05 3.05339e+04 -9.36013e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 8.19709e+01 1.94689e-04 DD step 240074999 load imb.: force 21.6% Step Time Lambda 240075000 4801500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19715e+03 1.18521e+04 2.17533e+01 5.84036e+01 -8.92057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41657e+04 -1.50989e+04 -1.23341e+05 3.04146e+04 -9.29264e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 7.71627e+01 1.93404e-04 DD step 240079999 load imb.: force 22.6% Step Time Lambda 240080000 4801600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07044e+03 1.18834e+04 1.76596e+01 3.35959e+01 -8.88003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41107e+04 -1.50870e+04 -1.22993e+05 3.07712e+04 -9.22218e+04 Temperature Pressure (bar) Constr. rmsd 3.01376e+02 7.08899e+01 1.87538e-04 DD step 240084999 load imb.: force 20.4% Step Time Lambda 240085000 4801700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89897e+03 1.17423e+04 1.92503e+01 8.11795e+01 -8.93178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36431e+04 -1.49021e+04 -1.23121e+05 3.06772e+04 -9.24440e+04 Temperature Pressure (bar) Constr. rmsd 3.00456e+02 7.10962e+01 1.92243e-04 DD step 240089999 load imb.: force 23.8% Step Time Lambda 240090000 4801800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01067e+03 1.18538e+04 2.09439e+01 6.19205e+01 -8.91674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39695e+04 -1.50110e+04 -1.23201e+05 3.09262e+04 -9.22743e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 6.27922e+01 1.96327e-04 DD step 240094999 load imb.: force 22.1% Step Time Lambda 240095000 4801900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19726e+03 1.18687e+04 3.14498e+01 4.98990e+01 -8.93866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38436e+04 -1.49954e+04 -1.23078e+05 3.12713e+04 -9.18070e+04 Temperature Pressure (bar) Constr. rmsd 3.06274e+02 1.08601e+02 2.02157e-04 DD step 240099999 load imb.: force 24.1% Step Time Lambda 240100000 4802000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89594e+03 1.17374e+04 2.87709e+01 7.18290e+01 -8.92209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40053e+04 -1.48280e+04 -1.23320e+05 3.07603e+04 -9.25600e+04 Temperature Pressure (bar) Constr. rmsd 3.01270e+02 3.36734e+01 2.10465e-04 DD step 240104999 load imb.: force 23.4% Step Time Lambda 240105000 4802100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90105e+03 1.20727e+04 1.69306e+01 5.65834e+01 -8.93431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39554e+04 -1.49962e+04 -1.23247e+05 3.04292e+04 -9.28182e+04 Temperature Pressure (bar) Constr. rmsd 2.98027e+02 -1.88657e+01 1.99325e-04 DD step 240109999 load imb.: force 22.4% Step Time Lambda 240110000 4802200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17310e+03 1.18877e+04 2.13509e+01 6.83914e+01 -8.96026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34517e+04 -1.51010e+04 -1.23005e+05 3.05517e+04 -9.24531e+04 Temperature Pressure (bar) Constr. rmsd 2.99226e+02 3.11973e+01 1.93199e-04 DD step 240114999 load imb.: force 21.5% Step Time Lambda 240115000 4802300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98969e+03 1.20444e+04 1.65898e+01 4.91814e+01 -8.88491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45505e+04 -1.50255e+04 -1.23325e+05 3.05368e+04 -9.27884e+04 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 1.19852e+02 1.91677e-04 DD step 240119999 load imb.: force 28.5% Step Time Lambda 240120000 4802400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22210e+03 1.19601e+04 1.27686e+01 6.27690e+01 -8.98938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37400e+04 -1.51408e+04 -1.23517e+05 3.08686e+04 -9.26482e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 8.03866e+01 1.96001e-04 DD step 240124999 load imb.: force 24.3% Step Time Lambda 240125000 4802500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13404e+03 1.18165e+04 1.81663e+01 5.13901e+01 -8.92707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39125e+04 -1.49487e+04 -1.23112e+05 3.02601e+04 -9.28517e+04 Temperature Pressure (bar) Constr. rmsd 2.96371e+02 4.15521e+01 1.90874e-04 DD step 240129999 load imb.: force 25.3% Step Time Lambda 240130000 4802600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90385e+03 1.19662e+04 2.35446e+01 7.83125e+01 -8.91380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46262e+04 -1.50715e+04 -1.23864e+05 3.09122e+04 -9.29515e+04 Temperature Pressure (bar) Constr. rmsd 3.02758e+02 6.76480e+01 2.06881e-04 DD step 240134999 load imb.: force 26.3% Step Time Lambda 240135000 4802700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91314e+03 1.18906e+04 2.25435e+01 6.95995e+01 -8.93052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41079e+04 -1.49993e+04 -1.23516e+05 3.09790e+04 -9.25375e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 -8.63698e+01 1.93005e-04 DD step 240139999 load imb.: force 25.4% Step Time Lambda 240140000 4802800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06834e+03 1.20777e+04 2.50647e+01 8.12396e+01 -8.93675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41558e+04 -1.50359e+04 -1.23307e+05 3.05903e+04 -9.27165e+04 Temperature Pressure (bar) Constr. rmsd 2.99605e+02 6.40733e+01 1.99626e-04 DD step 240144999 load imb.: force 21.1% Step Time Lambda 240145000 4802900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09000e+03 1.16904e+04 2.35061e+01 7.11769e+01 -8.91839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35224e+04 -1.50263e+04 -1.22857e+05 3.08109e+04 -9.20465e+04 Temperature Pressure (bar) Constr. rmsd 3.01765e+02 7.72571e+01 2.13676e-04 DD step 240149999 load imb.: force 22.4% Step Time Lambda 240150000 4803000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97124e+03 1.20285e+04 2.33653e+01 6.80174e+01 -8.93399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38694e+04 -1.50927e+04 -1.23211e+05 3.06084e+04 -9.26024e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 -4.05666e+01 1.99639e-04 DD step 240154999 load imb.: force 21.7% Step Time Lambda 240155000 4803100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23731e+03 1.18436e+04 1.41669e+01 7.01856e+01 -8.94011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37300e+04 -1.49919e+04 -1.22958e+05 3.05167e+04 -9.24410e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 -7.22278e+01 1.96028e-04 DD step 240159999 load imb.: force 24.2% Step Time Lambda 240160000 4803200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02603e+03 1.17775e+04 1.81619e+01 7.59923e+01 -8.92681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39233e+04 -1.49987e+04 -1.23292e+05 3.06434e+04 -9.26491e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 -7.53330e+01 1.92307e-04 DD step 240164999 load imb.: force 23.0% Step Time Lambda 240165000 4803300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94883e+03 1.19950e+04 1.35103e+01 5.86172e+01 -8.91491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43728e+04 -1.50714e+04 -1.23577e+05 3.08630e+04 -9.27144e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 -5.35145e+01 2.03820e-04 DD step 240169999 load imb.: force 21.7% Step Time Lambda 240170000 4803400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93385e+03 1.17685e+04 1.08029e+01 6.93483e+01 -8.95294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39075e+04 -1.48552e+04 -1.23510e+05 3.08892e+04 -9.26204e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 9.33794e+00 1.94148e-04 DD step 240174999 load imb.: force 23.2% Step Time Lambda 240175000 4803500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02672e+03 1.20322e+04 2.39229e+01 5.88323e+01 -8.94422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41575e+04 -1.49647e+04 -1.23423e+05 3.04459e+04 -9.29769e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 1.47654e+01 1.87998e-04 DD step 240179999 load imb.: force 24.6% Step Time Lambda 240180000 4803600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15436e+03 1.19504e+04 3.49539e+01 5.03230e+01 -8.95787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39917e+04 -1.50897e+04 -1.23470e+05 3.03929e+04 -9.30772e+04 Temperature Pressure (bar) Constr. rmsd 2.97671e+02 -4.85371e-01 1.97842e-04 DD step 240184999 load imb.: force 21.5% Step Time Lambda 240185000 4803700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97610e+03 1.19462e+04 1.79284e+01 6.08169e+01 -8.92586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39256e+04 -1.49347e+04 -1.23118e+05 3.04714e+04 -9.26464e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 -3.81488e+01 1.95740e-04 DD step 240189999 load imb.: force 22.9% Step Time Lambda 240190000 4803800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03605e+03 1.20710e+04 1.35974e+01 8.27992e+01 -8.95754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34542e+04 -1.51432e+04 -1.22969e+05 3.01307e+04 -9.28387e+04 Temperature Pressure (bar) Constr. rmsd 2.95103e+02 -8.21704e+01 1.88054e-04 DD step 240194999 load imb.: force 21.2% Step Time Lambda 240195000 4803900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10505e+03 1.20208e+04 2.42002e+01 7.17838e+01 -8.89802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44911e+04 -1.52202e+04 -1.23470e+05 3.06261e+04 -9.28435e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 5.16870e+01 1.88372e-04 DD step 240199999 load imb.: force 19.5% Step Time Lambda 240200000 4804000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01019e+03 1.19201e+04 8.36445e+00 7.73330e+01 -8.92937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33474e+04 -1.50808e+04 -1.22706e+05 3.05338e+04 -9.21720e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 -3.96276e+01 1.81417e-04 DD step 240204999 load imb.: force 26.0% Step Time Lambda 240205000 4804100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03141e+03 1.20493e+04 1.60650e+01 6.01237e+01 -8.91496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42396e+04 -1.50662e+04 -1.23299e+05 3.05319e+04 -9.27666e+04 Temperature Pressure (bar) Constr. rmsd 2.99033e+02 7.47481e+01 1.92108e-04 DD step 240209999 load imb.: force 20.9% Step Time Lambda 240210000 4804200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99071e+03 1.19270e+04 1.53125e+01 6.39713e+01 -8.90487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33591e+04 -1.50115e+04 -1.22422e+05 3.05795e+04 -9.18428e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 1.19171e+00 1.97733e-04 DD step 240214999 load imb.: force 22.9% Step Time Lambda 240215000 4804300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35497e+03 1.18994e+04 2.45360e+01 5.36067e+01 -8.95016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40798e+04 -1.51022e+04 -1.23351e+05 3.03956e+04 -9.29556e+04 Temperature Pressure (bar) Constr. rmsd 2.97697e+02 8.95068e+01 1.88064e-04 DD step 240219999 load imb.: force 22.5% Step Time Lambda 240220000 4804400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96570e+03 1.20443e+04 2.23426e+01 6.16221e+01 -8.89888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45870e+04 -1.51431e+04 -1.23625e+05 3.02774e+04 -9.33475e+04 Temperature Pressure (bar) Constr. rmsd 2.96540e+02 3.19048e+01 1.86949e-04 DD step 240224999 load imb.: force 22.5% Step Time Lambda 240225000 4804500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09046e+03 1.20251e+04 6.01785e+00 7.66133e+01 -8.90496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35767e+04 -1.51177e+04 -1.22546e+05 3.03730e+04 -9.21726e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 2.05231e+01 1.83490e-04 DD step 240229999 load imb.: force 21.1% Step Time Lambda 240230000 4804600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35089e+03 1.16517e+04 2.50103e+01 4.99555e+01 -8.94698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37888e+04 -1.50479e+04 -1.23229e+05 3.09520e+04 -9.22770e+04 Temperature Pressure (bar) Constr. rmsd 3.03147e+02 2.20198e+01 2.05191e-04 DD step 240234999 load imb.: force 24.1% Step Time Lambda 240235000 4804700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01126e+03 1.21429e+04 1.36608e+01 4.80223e+01 -8.90665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37573e+04 -1.50413e+04 -1.22649e+05 3.05961e+04 -9.20532e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 2.55919e+01 1.83194e-04 DD step 240239999 load imb.: force 23.4% Step Time Lambda 240240000 4804800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11185e+03 1.18281e+04 1.12314e+01 5.64976e+01 -8.89004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46655e+04 -1.50303e+04 -1.23589e+05 3.07156e+04 -9.28730e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 8.27473e+01 2.00318e-04 DD step 240244999 load imb.: force 21.3% Step Time Lambda 240245000 4804900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76948e+03 1.17324e+04 2.62723e+01 5.29597e+01 -8.94200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34547e+04 -1.48254e+04 -1.23119e+05 3.05002e+04 -9.26188e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 -2.34979e+00 2.01105e-04 DD step 240249999 load imb.: force 23.6% Step Time Lambda 240250000 4805000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09018e+03 1.18998e+04 2.35722e+01 7.05251e+01 -8.94382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38628e+04 -1.49127e+04 -1.23130e+05 3.04224e+04 -9.27072e+04 Temperature Pressure (bar) Constr. rmsd 2.97961e+02 -4.02529e+01 1.96884e-04 DD step 240254999 load imb.: force 23.3% Step Time Lambda 240255000 4805100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04077e+03 1.16957e+04 1.85509e+01 5.78081e+01 -8.95384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33492e+04 -1.48283e+04 -1.22903e+05 3.04850e+04 -9.24180e+04 Temperature Pressure (bar) Constr. rmsd 2.98573e+02 -4.61706e+01 2.04854e-04 DD step 240259999 load imb.: force 21.3% Step Time Lambda 240260000 4805200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03025e+03 1.16911e+04 2.03043e+01 7.12350e+01 -8.92828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32680e+04 -1.49776e+04 -1.22716e+05 3.07133e+04 -9.20023e+04 Temperature Pressure (bar) Constr. rmsd 3.00809e+02 -1.38730e+02 1.96973e-04 DD step 240264999 load imb.: force 27.6% Step Time Lambda 240265000 4805300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86458e+03 1.16715e+04 1.62450e+01 5.57624e+01 -8.92598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35097e+04 -1.47477e+04 -1.22909e+05 3.06934e+04 -9.22156e+04 Temperature Pressure (bar) Constr. rmsd 3.00615e+02 4.85735e+01 2.05914e-04 DD step 240269999 load imb.: force 21.8% Step Time Lambda 240270000 4805400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02145e+03 1.20334e+04 7.56401e+00 7.29807e+01 -8.98482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.50796e+04 -1.24037e+05 3.06481e+04 -9.33894e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 -6.39831e+01 2.01057e-04 DD step 240274999 load imb.: force 21.0% Step Time Lambda 240275000 4805500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05616e+03 1.18422e+04 2.01324e+01 6.55006e+01 -8.93282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50351e+04 -1.51394e+04 -1.24519e+05 3.07920e+04 -9.37268e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 4.02648e+01 2.00985e-04 DD step 240279999 load imb.: force 21.6% Step Time Lambda 240280000 4805600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05892e+03 1.19219e+04 7.95522e+00 5.75142e+01 -8.94298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42998e+04 -1.51145e+04 -1.23798e+05 3.09167e+04 -9.28811e+04 Temperature Pressure (bar) Constr. rmsd 3.02802e+02 1.03835e+01 2.05371e-04 DD step 240284999 load imb.: force 22.4% Step Time Lambda 240285000 4805700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17040e+03 1.17944e+04 1.12457e+01 6.59825e+01 -8.93152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39002e+04 -1.51151e+04 -1.23288e+05 3.12085e+04 -9.20800e+04 Temperature Pressure (bar) Constr. rmsd 3.05659e+02 5.58361e+01 1.92767e-04 DD step 240289999 load imb.: force 22.8% Step Time Lambda 240290000 4805800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21214e+03 1.19476e+04 1.46773e+01 5.89950e+01 -8.99183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38637e+04 -1.50994e+04 -1.23648e+05 3.10342e+04 -9.26138e+04 Temperature Pressure (bar) Constr. rmsd 3.03952e+02 -8.94504e+00 1.99249e-04 Writing checkpoint, step 240292825 at Thu Apr 9 15:09:43 2015 DD step 240294999 load imb.: force 21.3% Step Time Lambda 240295000 4805900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36140e+03 1.20035e+04 1.18389e+01 5.89289e+01 -8.90414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45541e+04 -1.52948e+04 -1.23455e+05 3.07466e+04 -9.27080e+04 Temperature Pressure (bar) Constr. rmsd 3.01135e+02 5.89302e+01 2.01193e-04 DD step 240299999 load imb.: force 23.1% Step Time Lambda 240300000 4806000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41352e+03 1.18314e+04 1.61624e+01 5.43993e+01 -8.96706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44278e+04 -1.51807e+04 -1.23964e+05 3.08526e+04 -9.31110e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 -4.26014e+01 2.06266e-04 DD step 240304999 load imb.: force 20.4% Step Time Lambda 240305000 4806100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08366e+03 1.18272e+04 1.54138e+01 4.90807e+01 -8.93619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39034e+04 -1.50721e+04 -1.23362e+05 3.07864e+04 -9.25756e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 1.96000e+01 1.94380e-04 DD step 240309999 load imb.: force 23.9% Step Time Lambda 240310000 4806200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04621e+03 1.18450e+04 2.54124e+01 4.82256e+01 -8.91364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42193e+04 -1.49516e+04 -1.23342e+05 3.07276e+04 -9.26149e+04 Temperature Pressure (bar) Constr. rmsd 3.00949e+02 1.05820e+01 2.01204e-04 DD step 240314999 load imb.: force 24.8% Step Time Lambda 240315000 4806300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10634e+03 1.19511e+04 2.25220e+01 6.62532e+01 -8.90484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39605e+04 -1.49461e+04 -1.22809e+05 3.10233e+04 -9.17854e+04 Temperature Pressure (bar) Constr. rmsd 3.03846e+02 6.61589e+01 1.97721e-04 DD step 240319999 load imb.: force 22.9% Step Time Lambda 240320000 4806400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08487e+03 1.19616e+04 1.68437e+01 5.71417e+01 -8.96599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37371e+04 -1.51512e+04 -1.23428e+05 3.05331e+04 -9.28946e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 -6.76707e+01 1.91278e-04 DD step 240324999 load imb.: force 19.9% Step Time Lambda 240325000 4806500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19006e+03 1.18517e+04 1.50295e+01 5.06873e+01 -8.97978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36555e+04 -1.49914e+04 -1.23337e+05 3.05803e+04 -9.27569e+04 Temperature Pressure (bar) Constr. rmsd 2.99506e+02 2.25448e+01 1.98628e-04 DD step 240329999 load imb.: force 24.1% Step Time Lambda 240330000 4806600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10631e+03 1.20022e+04 1.11800e+01 5.64906e+01 -8.98837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34181e+04 -1.50377e+04 -1.23163e+05 3.03703e+04 -9.27931e+04 Temperature Pressure (bar) Constr. rmsd 2.97450e+02 -3.61733e+01 1.92303e-04 DD step 240334999 load imb.: force 21.6% Step Time Lambda 240335000 4806700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01005e+03 1.18726e+04 2.52282e+01 5.94333e+01 -8.92793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43407e+04 -1.50047e+04 -1.23657e+05 3.09044e+04 -9.27530e+04 Temperature Pressure (bar) Constr. rmsd 3.02681e+02 2.70087e+01 1.94025e-04 DD step 240339999 load imb.: force 22.2% Step Time Lambda 240340000 4806800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19068e+03 1.18877e+04 9.98109e+00 8.96067e+01 -8.90789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36090e+04 -1.51180e+04 -1.22628e+05 3.11274e+04 -9.15005e+04 Temperature Pressure (bar) Constr. rmsd 3.04865e+02 5.52885e+01 2.09015e-04 DD step 240344999 load imb.: force 21.8% Step Time Lambda 240345000 4806900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99148e+03 1.19711e+04 1.51969e+01 5.63661e+01 -8.86834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45335e+04 -1.50404e+04 -1.23223e+05 3.04683e+04 -9.27549e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 9.98374e-01 1.82878e-04 DD step 240349999 load imb.: force 19.9% Step Time Lambda 240350000 4807000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08077e+03 1.18255e+04 2.82189e+01 6.35963e+01 -8.93973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41703e+04 -1.50632e+04 -1.23633e+05 3.08776e+04 -9.27552e+04 Temperature Pressure (bar) Constr. rmsd 3.02418e+02 2.19294e+01 2.17595e-04 DD step 240354999 load imb.: force 23.5% Step Time Lambda 240355000 4807100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08817e+03 1.18280e+04 2.71634e+01 5.22714e+01 -8.91816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39190e+04 -1.50323e+04 -1.23137e+05 3.09467e+04 -9.21906e+04 Temperature Pressure (bar) Constr. rmsd 3.03095e+02 9.16463e+00 1.92871e-04 DD step 240359999 load imb.: force 22.7% Step Time Lambda 240360000 4807200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96447e+03 1.19642e+04 2.40764e+01 5.35257e+01 -8.93074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42473e+04 -1.50054e+04 -1.23554e+05 3.06867e+04 -9.28670e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 7.10052e+00 2.01180e-04 DD step 240364999 load imb.: force 22.1% Step Time Lambda 240365000 4807300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01179e+03 1.17600e+04 1.64610e+01 6.28559e+01 -8.90351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40317e+04 -1.49324e+04 -1.23148e+05 3.05177e+04 -9.26305e+04 Temperature Pressure (bar) Constr. rmsd 2.98894e+02 -5.80949e+01 2.08483e-04 DD step 240369999 load imb.: force 25.7% Step Time Lambda 240370000 4807400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97034e+03 1.20308e+04 1.54358e+01 6.69439e+01 -8.94374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40037e+04 -1.50255e+04 -1.23383e+05 3.09016e+04 -9.24815e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 5.43403e+01 1.95351e-04 DD step 240374999 load imb.: force 22.6% Step Time Lambda 240375000 4807500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02297e+03 1.19600e+04 2.06016e+01 7.65585e+01 -8.95802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41022e+04 -1.50451e+04 -1.23647e+05 3.08248e+04 -9.28226e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 1.86162e+01 1.97678e-04 DD step 240379999 load imb.: force 22.4% Step Time Lambda 240380000 4807600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08376e+03 1.18533e+04 1.13298e+01 6.35149e+01 -8.93231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39290e+04 -1.51063e+04 -1.23346e+05 3.05038e+04 -9.28427e+04 Temperature Pressure (bar) Constr. rmsd 2.98757e+02 -1.89303e+01 1.87938e-04 DD step 240384999 load imb.: force 22.0% Step Time Lambda 240385000 4807700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08269e+03 1.16686e+04 3.58930e+01 5.55447e+01 -8.93905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35553e+04 -1.49525e+04 -1.23056e+05 3.09184e+04 -9.21373e+04 Temperature Pressure (bar) Constr. rmsd 3.02818e+02 -8.07979e+01 1.98023e-04 DD step 240389999 load imb.: force 22.0% Step Time Lambda 240390000 4807800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16355e+03 1.19677e+04 2.26691e+01 8.21840e+01 -8.90289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38471e+04 -1.50354e+04 -1.22675e+05 3.05673e+04 -9.21080e+04 Temperature Pressure (bar) Constr. rmsd 2.99379e+02 -2.57345e+01 1.98131e-04 DD step 240394999 load imb.: force 23.7% Step Time Lambda 240395000 4807900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12982e+03 1.20847e+04 1.44181e+01 3.74966e+01 -8.99419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40999e+04 -1.51296e+04 -1.23905e+05 3.07959e+04 -9.31091e+04 Temperature Pressure (bar) Constr. rmsd 3.01619e+02 2.67887e+01 2.06348e-04 DD step 240399999 load imb.: force 20.7% Step Time Lambda 240400000 4808000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11447e+03 1.18719e+04 3.51111e+01 6.15826e+01 -8.89726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39376e+04 -1.50543e+04 -1.22881e+05 3.03335e+04 -9.25478e+04 Temperature Pressure (bar) Constr. rmsd 2.97090e+02 -7.41598e+01 1.92395e-04 DD step 240404999 load imb.: force 28.2% Step Time Lambda 240405000 4808100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13268e+03 1.19177e+04 3.59258e+01 7.08973e+01 -8.93099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43167e+04 -1.51659e+04 -1.23635e+05 3.08506e+04 -9.27847e+04 Temperature Pressure (bar) Constr. rmsd 3.02154e+02 -3.42731e+00 1.98949e-04 DD step 240409999 load imb.: force 22.7% Step Time Lambda 240410000 4808200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89112e+03 1.19710e+04 1.49250e+01 8.61248e+01 -8.94685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35892e+04 -1.51119e+04 -1.23206e+05 3.05702e+04 -9.26362e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 -1.27774e+02 1.92276e-04 DD step 240414999 load imb.: force 22.3% Step Time Lambda 240415000 4808300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91267e+03 1.18768e+04 2.29251e+01 6.38703e+01 -8.91804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33525e+04 -1.48609e+04 -1.22518e+05 3.06915e+04 -9.18261e+04 Temperature Pressure (bar) Constr. rmsd 3.00596e+02 -2.91930e+01 1.96772e-04 DD step 240419999 load imb.: force 23.2% Step Time Lambda 240420000 4808400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14876e+03 1.20319e+04 1.15957e+01 5.18608e+01 -8.91458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35801e+04 -1.50163e+04 -1.22498e+05 3.07391e+04 -9.17590e+04 Temperature Pressure (bar) Constr. rmsd 3.01062e+02 1.73879e+01 1.91619e-04 DD step 240424999 load imb.: force 25.0% Step Time Lambda 240425000 4808500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08227e+03 1.19662e+04 1.96601e+01 5.94584e+01 -8.94399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38034e+04 -1.50921e+04 -1.23208e+05 3.04492e+04 -9.27586e+04 Temperature Pressure (bar) Constr. rmsd 2.98223e+02 -9.76321e+01 2.01808e-04 DD step 240429999 load imb.: force 24.0% Step Time Lambda 240430000 4808600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96898e+03 1.19854e+04 2.69967e+01 6.99221e+01 -8.91589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40311e+04 -1.50487e+04 -1.23187e+05 3.07531e+04 -9.24344e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 3.36238e+01 1.95934e-04 DD step 240434999 load imb.: force 22.2% Step Time Lambda 240435000 4808700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10025e+03 1.21116e+04 1.92811e+01 7.35770e+01 -8.92194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44301e+04 -1.51548e+04 -1.23499e+05 3.07741e+04 -9.27254e+04 Temperature Pressure (bar) Constr. rmsd 3.01405e+02 -1.25830e+02 2.06221e-04 DD step 240439999 load imb.: force 24.0% Step Time Lambda 240440000 4808800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88436e+03 1.20444e+04 3.11530e+01 5.51948e+01 -8.89846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43532e+04 -1.50726e+04 -1.23395e+05 3.10145e+04 -9.23807e+04 Temperature Pressure (bar) Constr. rmsd 3.03760e+02 -1.25071e+00 1.95600e-04 DD step 240444999 load imb.: force 22.0% Step Time Lambda 240445000 4808900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99123e+03 1.18396e+04 1.63036e+01 5.81895e+01 -8.95416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38457e+04 -1.49889e+04 -1.23471e+05 3.08590e+04 -9.26119e+04 Temperature Pressure (bar) Constr. rmsd 3.02237e+02 -5.82870e+01 1.99293e-04 DD step 240449999 load imb.: force 27.0% Step Time Lambda 240450000 4809000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07122e+03 1.15686e+04 2.00070e+01 4.87371e+01 -8.94784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34371e+04 -1.48607e+04 -1.23068e+05 3.03082e+04 -9.27593e+04 Temperature Pressure (bar) Constr. rmsd 2.96842e+02 -1.36687e+01 2.06627e-04 DD step 240454999 load imb.: force 21.3% Step Time Lambda 240455000 4809100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99759e+03 1.19750e+04 3.14698e+01 5.70414e+01 -8.92752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40758e+04 -1.51390e+04 -1.23429e+05 3.07255e+04 -9.27034e+04 Temperature Pressure (bar) Constr. rmsd 3.00929e+02 -5.78627e+01 1.98777e-04 DD step 240459999 load imb.: force 19.4% Step Time Lambda 240460000 4809200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99113e+03 1.18974e+04 1.62934e+01 4.67493e+01 -8.92565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44227e+04 -1.50103e+04 -1.23738e+05 3.08138e+04 -9.29242e+04 Temperature Pressure (bar) Constr. rmsd 3.01794e+02 1.01397e+02 2.13730e-04 DD step 240464999 load imb.: force 23.4% Step Time Lambda 240465000 4809300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92354e+03 1.18436e+04 1.49023e+01 6.01410e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44742e+04 -1.49975e+04 -1.23946e+05 3.03161e+04 -9.36296e+04 Temperature Pressure (bar) Constr. rmsd 2.96919e+02 5.13755e+01 1.96608e-04 DD step 240469999 load imb.: force 23.9% Step Time Lambda 240470000 4809400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13118e+03 1.19543e+04 1.99369e+01 7.01981e+01 -8.94693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39958e+04 -1.51175e+04 -1.23407e+05 3.05626e+04 -9.28443e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 -4.48382e+01 2.00735e-04 DD step 240474999 load imb.: force 23.9% Step Time Lambda 240475000 4809500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99772e+03 1.19062e+04 2.08684e+01 4.32965e+01 -8.89371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38018e+04 -1.50168e+04 -1.22788e+05 3.07770e+04 -9.20106e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 -9.55986e+01 2.09675e-04 DD step 240479999 load imb.: force 22.8% Step Time Lambda 240480000 4809600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99654e+03 1.19251e+04 2.28706e+01 6.50076e+01 -8.92446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42323e+04 -1.50150e+04 -1.23482e+05 3.05101e+04 -9.29722e+04 Temperature Pressure (bar) Constr. rmsd 2.98820e+02 -5.29385e+01 1.90852e-04 DD step 240484999 load imb.: force 22.8% Step Time Lambda 240485000 4809700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29307e+03 1.17767e+04 2.18405e+01 6.22160e+01 -8.91810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41035e+04 -1.49039e+04 -1.23035e+05 3.05566e+04 -9.24780e+04 Temperature Pressure (bar) Constr. rmsd 2.99274e+02 1.44732e+01 1.94371e-04 DD step 240489999 load imb.: force 19.1% Step Time Lambda 240490000 4809800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95646e+03 1.18110e+04 1.30390e+01 4.76598e+01 -8.85649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40301e+04 -1.49416e+04 -1.22708e+05 3.04121e+04 -9.22963e+04 Temperature Pressure (bar) Constr. rmsd 2.97860e+02 1.11614e+02 1.90279e-04 DD step 240494999 load imb.: force 26.1% Step Time Lambda 240495000 4809900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06376e+03 1.20609e+04 1.60041e+01 5.51988e+01 -8.93993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36704e+04 -1.50475e+04 -1.22921e+05 3.06640e+04 -9.22573e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 -4.51879e+01 1.90171e-04 DD step 240499999 load imb.: force 23.3% Step Time Lambda 240500000 4810000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93880e+03 1.20867e+04 1.40619e+01 5.56436e+01 -8.95512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37590e+04 -1.50040e+04 -1.23219e+05 3.07130e+04 -9.25061e+04 Temperature Pressure (bar) Constr. rmsd 3.00806e+02 6.96011e+01 1.99392e-04 DD step 240504999 load imb.: force 26.3% Step Time Lambda 240505000 4810100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08203e+03 1.19874e+04 1.28671e+01 5.67227e+01 -8.91585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41696e+04 -1.51201e+04 -1.23309e+05 3.07156e+04 -9.25936e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 -4.75147e+01 1.98442e-04 DD step 240509999 load imb.: force 21.4% Step Time Lambda 240510000 4810200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92350e+03 1.18977e+04 1.64582e+01 5.19671e+01 -8.94262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40810e+04 -1.49553e+04 -1.23573e+05 3.06283e+04 -9.29445e+04 Temperature Pressure (bar) Constr. rmsd 2.99977e+02 7.86608e+01 2.04932e-04 DD step 240514999 load imb.: force 25.9% Step Time Lambda 240515000 4810300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05734e+03 1.16676e+04 1.78276e+01 6.49457e+01 -8.89930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36693e+04 -1.49754e+04 -1.22830e+05 3.04657e+04 -9.23642e+04 Temperature Pressure (bar) Constr. rmsd 2.98385e+02 -1.93204e+01 1.97373e-04 DD step 240519999 load imb.: force 21.8% Step Time Lambda 240520000 4810400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91419e+03 1.19558e+04 1.74145e+01 6.51530e+01 -8.90305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38701e+04 -1.50660e+04 -1.23014e+05 3.01437e+04 -9.28704e+04 Temperature Pressure (bar) Constr. rmsd 2.95231e+02 6.71063e+01 1.98343e-04 DD step 240524999 load imb.: force 22.8% Step Time Lambda 240525000 4810500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04764e+03 1.19660e+04 1.04049e+01 6.96283e+01 -8.92443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42832e+04 -1.49940e+04 -1.23428e+05 3.04581e+04 -9.29697e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -4.78106e+00 1.84479e-04 DD step 240529999 load imb.: force 24.0% Step Time Lambda 240530000 4810600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05551e+03 1.19437e+04 1.95947e+01 6.21743e+01 -8.97351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41064e+04 -1.50667e+04 -1.23827e+05 3.10610e+04 -9.27662e+04 Temperature Pressure (bar) Constr. rmsd 3.04215e+02 -6.57876e+01 1.90639e-04 DD step 240534999 load imb.: force 22.8% Step Time Lambda 240535000 4810700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06442e+03 1.18453e+04 1.72987e+01 5.19019e+01 -8.91147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40057e+04 -1.49496e+04 -1.23091e+05 3.04403e+04 -9.26507e+04 Temperature Pressure (bar) Constr. rmsd 2.98136e+02 4.60140e+01 2.02546e-04 DD step 240539999 load imb.: force 23.9% Step Time Lambda 240540000 4810800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89840e+03 1.19202e+04 1.75981e+01 6.49169e+01 -8.92681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35700e+04 -1.49890e+04 -1.22926e+05 3.09597e+04 -9.19663e+04 Temperature Pressure (bar) Constr. rmsd 3.03223e+02 -9.14985e+00 2.11098e-04 DD step 240544999 load imb.: force 20.0% Step Time Lambda 240545000 4810900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99307e+03 1.19991e+04 1.71178e+01 7.25849e+01 -8.93785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43659e+04 -1.50493e+04 -1.23712e+05 3.07596e+04 -9.29522e+04 Temperature Pressure (bar) Constr. rmsd 3.01263e+02 -3.62735e+01 1.86640e-04 DD step 240549999 load imb.: force 25.0% Step Time Lambda 240550000 4811000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24416e+03 1.17225e+04 1.52230e+01 4.89141e+01 -8.91902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42103e+04 -1.50385e+04 -1.23408e+05 3.09279e+04 -9.24802e+04 Temperature Pressure (bar) Constr. rmsd 3.02911e+02 1.50156e+00 2.11252e-04 DD step 240554999 load imb.: force 19.1% Step Time Lambda 240555000 4811100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21635e+03 1.19518e+04 1.67037e+01 7.29307e+01 -8.90457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42804e+04 -1.51194e+04 -1.23188e+05 3.05589e+04 -9.26288e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 4.72242e+01 2.02796e-04 DD step 240559999 load imb.: force 22.6% Step Time Lambda 240560000 4811200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99644e+03 1.15535e+04 1.43458e+01 7.24027e+01 -8.91864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34572e+04 -1.48682e+04 -1.22875e+05 3.05529e+04 -9.23222e+04 Temperature Pressure (bar) Constr. rmsd 2.99238e+02 3.04789e+01 1.89216e-04 DD step 240564999 load imb.: force 27.0% Step Time Lambda 240565000 4811300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02030e+03 1.18841e+04 2.93169e+01 7.23892e+01 -8.97408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34785e+04 -1.48742e+04 -1.23087e+05 3.05371e+04 -9.25502e+04 Temperature Pressure (bar) Constr. rmsd 2.99083e+02 -4.43575e+01 1.87880e-04 DD step 240569999 load imb.: force 24.7% Step Time Lambda 240570000 4811400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24417e+03 1.19609e+04 2.09916e+01 6.28523e+01 -8.96581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37403e+04 -1.51177e+04 -1.23227e+05 3.01850e+04 -9.30422e+04 Temperature Pressure (bar) Constr. rmsd 2.95635e+02 5.89285e+00 1.91062e-04 DD step 240574999 load imb.: force 21.3% Step Time Lambda 240575000 4811500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12164e+03 1.19998e+04 2.45605e+01 4.47498e+01 -8.90606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39248e+04 -1.49542e+04 -1.22749e+05 3.04067e+04 -9.23421e+04 Temperature Pressure (bar) Constr. rmsd 2.97806e+02 3.77904e+01 1.90690e-04 DD step 240579999 load imb.: force 25.2% Step Time Lambda 240580000 4811600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16281e+03 1.19356e+04 1.24217e+01 6.48767e+01 -8.88496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48016e+04 -1.51029e+04 -1.23578e+05 3.04791e+04 -9.30993e+04 Temperature Pressure (bar) Constr. rmsd 2.98515e+02 3.56844e+01 1.83742e-04 DD step 240584999 load imb.: force 22.0% Step Time Lambda 240585000 4811700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94157e+03 1.16954e+04 1.79576e+01 7.71547e+01 -8.85450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36444e+04 -1.49689e+04 -1.22426e+05 3.04670e+04 -9.19591e+04 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 1.60238e+01 1.95604e-04 DD step 240589999 load imb.: force 22.0% Step Time Lambda 240590000 4811800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86406e+03 1.21502e+04 2.16984e+01 4.29173e+01 -8.85854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.51608e+04 -1.23155e+05 3.05473e+04 -9.26078e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 -5.51275e+01 1.86032e-04 DD step 240594999 load imb.: force 23.1% Step Time Lambda 240595000 4811900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98964e+03 1.17096e+04 1.45780e+01 5.44211e+01 -8.92781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36448e+04 -1.50107e+04 -1.23165e+05 3.07289e+04 -9.24365e+04 Temperature Pressure (bar) Constr. rmsd 3.00962e+02 -2.49311e+01 2.01858e-04 DD step 240599999 load imb.: force 23.9% Step Time Lambda 240600000 4812000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08298e+03 1.16256e+04 2.58126e+01 5.06915e+01 -8.90481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37350e+04 -1.49788e+04 -1.22977e+05 3.05950e+04 -9.23817e+04 Temperature Pressure (bar) Constr. rmsd 2.99651e+02 -2.43189e+01 1.86302e-04 DD step 240604999 load imb.: force 22.1% Step Time Lambda 240605000 4812100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08658e+03 1.18666e+04 2.26100e+01 7.40968e+01 -8.97967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43405e+04 -1.50784e+04 -1.24166e+05 3.09537e+04 -9.32120e+04 Temperature Pressure (bar) Constr. rmsd 3.03164e+02 -2.61505e+01 1.97677e-04 DD step 240609999 load imb.: force 22.8% Step Time Lambda 240610000 4812200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91111e+03 1.18550e+04 1.12961e+01 6.06329e+01 -8.87825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40244e+04 -1.49303e+04 -1.22899e+05 3.06763e+04 -9.22229e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 -1.29108e+01 1.92605e-04 DD step 240614999 load imb.: force 21.2% Step Time Lambda 240615000 4812300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94345e+03 1.19527e+04 9.68643e+00 7.65089e+01 -8.89062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40787e+04 -1.50213e+04 -1.23024e+05 3.05994e+04 -9.24245e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 -3.33430e+01 2.05979e-04 DD step 240619999 load imb.: force 24.5% Step Time Lambda 240620000 4812400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05523e+03 1.18156e+04 1.65916e+01 4.67947e+01 -8.98791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38961e+04 -1.50062e+04 -1.23847e+05 3.08869e+04 -9.29603e+04 Temperature Pressure (bar) Constr. rmsd 3.02510e+02 2.01738e+01 1.96426e-04 DD step 240624999 load imb.: force 23.7% Step Time Lambda 240625000 4812500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99747e+03 1.18164e+04 2.91580e+01 8.24029e+01 -8.87215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45766e+04 -1.50859e+04 -1.23458e+05 3.06432e+04 -9.28153e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 2.59620e+00 1.98176e-04 DD step 240629999 load imb.: force 26.9% Step Time Lambda 240630000 4812600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05906e+03 1.17234e+04 2.54085e+01 5.71817e+01 -8.89960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35070e+04 -1.49876e+04 -1.22626e+05 3.09576e+04 -9.16680e+04 Temperature Pressure (bar) Constr. rmsd 3.03202e+02 2.01551e+01 1.97165e-04 DD step 240634999 load imb.: force 22.5% Step Time Lambda 240635000 4812700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02345e+03 1.20226e+04 1.80593e+01 6.13526e+01 -8.90032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37841e+04 -1.50270e+04 -1.22689e+05 3.05932e+04 -9.20956e+04 Temperature Pressure (bar) Constr. rmsd 2.99633e+02 -4.64349e+01 1.92800e-04 DD step 240639999 load imb.: force 20.0% Step Time Lambda 240640000 4812800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01041e+03 1.17291e+04 1.00951e+01 8.83589e+01 -8.97225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32440e+04 -1.48795e+04 -1.23008e+05 3.06308e+04 -9.23771e+04 Temperature Pressure (bar) Constr. rmsd 3.00002e+02 8.03359e+01 2.03928e-04 DD step 240644999 load imb.: force 21.4% Step Time Lambda 240645000 4812900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07236e+03 1.18039e+04 2.20785e+01 4.89012e+01 -8.91620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45027e+04 -1.50419e+04 -1.23759e+05 3.06953e+04 -9.30640e+04 Temperature Pressure (bar) Constr. rmsd 3.00633e+02 6.22121e+01 1.97125e-04 DD step 240649999 load imb.: force 23.0% Step Time Lambda 240650000 4813000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19514e+03 1.18989e+04 1.48342e+01 5.97562e+01 -8.93212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38921e+04 -1.50860e+04 -1.23131e+05 3.09310e+04 -9.21995e+04 Temperature Pressure (bar) Constr. rmsd 3.02942e+02 6.24612e+01 2.05955e-04 DD step 240654999 load imb.: force 22.0% Step Time Lambda 240655000 4813100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99060e+03 1.19237e+04 1.38248e+01 5.22355e+01 -8.85582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45113e+04 -1.51679e+04 -1.23257e+05 3.06327e+04 -9.26244e+04 Temperature Pressure (bar) Constr. rmsd 3.00020e+02 7.05534e+01 1.86555e-04 DD step 240659999 load imb.: force 25.8% Step Time Lambda 240660000 4813200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97286e+03 1.18020e+04 1.76071e+01 7.08411e+01 -8.89215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35521e+04 -1.48749e+04 -1.22485e+05 3.05444e+04 -9.19408e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 1.19584e+01 1.91684e-04 DD step 240664999 load imb.: force 24.5% Step Time Lambda 240665000 4813300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95259e+03 1.17698e+04 1.49280e+01 5.02224e+01 -8.89811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36829e+04 -1.49504e+04 -1.22827e+05 3.05104e+04 -9.23165e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 -1.51634e+01 1.98581e-04 DD step 240669999 load imb.: force 24.0% Step Time Lambda 240670000 4813400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26855e+03 1.18769e+04 1.16360e+01 4.99438e+01 -8.95832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37392e+04 -1.49983e+04 -1.23114e+05 3.06100e+04 -9.25038e+04 Temperature Pressure (bar) Constr. rmsd 2.99797e+02 6.30822e+01 2.10274e-04 DD step 240674999 load imb.: force 21.8% Step Time Lambda 240675000 4813500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12597e+03 1.16935e+04 1.42651e+01 5.43583e+01 -8.91712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36084e+04 -1.50056e+04 -1.22897e+05 3.06501e+04 -9.22470e+04 Temperature Pressure (bar) Constr. rmsd 3.00191e+02 -5.28234e+01 1.90676e-04 DD step 240679999 load imb.: force 20.9% Step Time Lambda 240680000 4813600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21576e+03 1.18727e+04 7.13805e+00 4.67594e+01 -8.92188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33594e+04 -1.50072e+04 -1.22443e+05 3.10798e+04 -9.13632e+04 Temperature Pressure (bar) Constr. rmsd 3.04399e+02 -9.39481e+01 2.00837e-04 DD step 240684999 load imb.: force 21.6% Step Time Lambda 240685000 4813700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99416e+03 1.18694e+04 1.42709e+01 7.32001e+01 -8.86841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44125e+04 -1.50577e+04 -1.23203e+05 3.01081e+04 -9.30951e+04 Temperature Pressure (bar) Constr. rmsd 2.94882e+02 -2.06618e+01 1.81134e-04 DD step 240689999 load imb.: force 21.4% Step Time Lambda 240690000 4813800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17309e+03 1.17982e+04 1.46230e+01 5.63687e+01 -8.92245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36944e+04 -1.50922e+04 -1.22969e+05 3.03377e+04 -9.26309e+04 Temperature Pressure (bar) Constr. rmsd 2.97131e+02 -6.20641e-01 2.06413e-04 DD step 240694999 load imb.: force 22.5% Step Time Lambda 240695000 4813900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83717e+03 1.19698e+04 1.91257e+01 5.97138e+01 -8.89189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.50525e+04 -1.23154e+05 3.08140e+04 -9.23403e+04 Temperature Pressure (bar) Constr. rmsd 3.01796e+02 9.93891e+01 1.97509e-04 DD step 240699999 load imb.: force 23.4% Step Time Lambda 240700000 4814000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96570e+03 1.19212e+04 1.23725e+01 6.43449e+01 -8.94831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36412e+04 -1.50583e+04 -1.23219e+05 3.03271e+04 -9.28920e+04 Temperature Pressure (bar) Constr. rmsd 2.97027e+02 -2.19472e+01 2.00030e-04 DD step 240704999 load imb.: force 22.2% Step Time Lambda 240705000 4814100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21232e+03 1.20494e+04 2.60229e+01 3.16767e+01 -8.95299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40147e+04 -1.52105e+04 -1.23436e+05 3.07992e+04 -9.26365e+04 Temperature Pressure (bar) Constr. rmsd 3.01651e+02 1.05981e+01 1.97475e-04 DD step 240709999 load imb.: force 23.7% Step Time Lambda 240710000 4814200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91486e+03 1.21198e+04 1.13804e+01 4.55821e+01 -8.84880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42761e+04 -1.51568e+04 -1.22829e+05 3.02033e+04 -9.26260e+04 Temperature Pressure (bar) Constr. rmsd 2.95814e+02 1.05740e+02 1.98291e-04 DD step 240714999 load imb.: force 21.8% Step Time Lambda 240715000 4814300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94242e+03 1.17240e+04 1.10669e+01 5.14359e+01 -8.95435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40826e+04 -1.49632e+04 -1.23860e+05 3.05611e+04 -9.32992e+04 Temperature Pressure (bar) Constr. rmsd 2.99319e+02 -2.95909e+01 1.97682e-04 DD step 240719999 load imb.: force 22.5% Step Time Lambda 240720000 4814400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13911e+03 1.17566e+04 2.09565e+01 8.89390e+01 -8.89992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38677e+04 -1.48525e+04 -1.22714e+05 3.09259e+04 -9.17880e+04 Temperature Pressure (bar) Constr. rmsd 3.02891e+02 1.43175e+01 1.96035e-04 DD step 240724999 load imb.: force 22.6% Step Time Lambda 240725000 4814500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01997e+03 1.20014e+04 6.68169e+00 5.98320e+01 -8.86824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34332e+04 -1.48786e+04 -1.21906e+05 3.08507e+04 -9.10556e+04 Temperature Pressure (bar) Constr. rmsd 3.02155e+02 -4.60983e+01 1.86407e-04 DD step 240729999 load imb.: force 22.8% Step Time Lambda 240730000 4814600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98835e+03 1.17405e+04 1.98594e+01 5.41550e+01 -8.93897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41813e+04 -1.49011e+04 -1.23669e+05 3.04509e+04 -9.32184e+04 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 2.06953e+01 1.95550e-04 DD step 240734999 load imb.: force 20.5% Step Time Lambda 240735000 4814700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02233e+03 1.19566e+04 1.84250e+01 6.76402e+01 -8.95552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40621e+04 -1.51195e+04 -1.23672e+05 3.04424e+04 -9.32295e+04 Temperature Pressure (bar) Constr. rmsd 2.98156e+02 -9.76488e+00 2.01481e-04 DD step 240739999 load imb.: force 26.5% Step Time Lambda 240740000 4814800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94916e+03 1.19310e+04 2.32378e+01 5.52195e+01 -8.90702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35117e+04 -1.48940e+04 -1.22517e+05 3.07657e+04 -9.17515e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -1.28174e+01 2.01741e-04 DD step 240744999 load imb.: force 21.1% Step Time Lambda 240745000 4814900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16204e+03 1.18420e+04 1.79213e+01 5.43265e+01 -8.94157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40714e+04 -1.49827e+04 -1.23393e+05 3.01480e+04 -9.32455e+04 Temperature Pressure (bar) Constr. rmsd 2.95273e+02 1.63819e+01 1.92196e-04 DD step 240749999 load imb.: force 22.6% Step Time Lambda 240750000 4815000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11418e+03 1.19740e+04 2.04359e+01 4.85171e+01 -8.93082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40523e+04 -1.50548e+04 -1.23258e+05 3.04415e+04 -9.28167e+04 Temperature Pressure (bar) Constr. rmsd 2.98147e+02 4.79490e+01 1.96490e-04 DD step 240754999 load imb.: force 24.3% Step Time Lambda 240755000 4815100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87884e+03 1.20023e+04 2.28391e+01 4.89203e+01 -8.94688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41999e+04 -1.49784e+04 -1.23694e+05 3.08568e+04 -9.28375e+04 Temperature Pressure (bar) Constr. rmsd 3.02215e+02 1.60352e+00 1.96247e-04 Writing checkpoint, step 240757950 at Thu Apr 9 15:24:43 2015 DD step 240759999 load imb.: force 21.1% Step Time Lambda 240760000 4815200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94246e+03 1.18124e+04 1.23519e+01 6.02332e+01 -8.94383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45872e+04 -1.49943e+04 -1.24192e+05 3.08820e+04 -9.33104e+04 Temperature Pressure (bar) Constr. rmsd 3.02461e+02 3.13898e+01 2.05397e-04 DD step 240764999 load imb.: force 25.4% Step Time Lambda 240765000 4815300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05589e+03 1.17375e+04 1.78026e+01 5.02502e+01 -8.91175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37852e+04 -1.48830e+04 -1.22924e+05 3.04400e+04 -9.24842e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 3.45222e+01 2.02285e-04 DD step 240769999 load imb.: force 23.9% Step Time Lambda 240770000 4815400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85797e+03 1.17356e+04 1.91061e+01 5.24625e+01 -8.88130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41006e+04 -1.49253e+04 -1.23174e+05 3.06294e+04 -9.25443e+04 Temperature Pressure (bar) Constr. rmsd 2.99988e+02 -1.03488e+01 1.86176e-04 DD step 240774999 load imb.: force 21.7% Step Time Lambda 240775000 4815500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01272e+03 1.18377e+04 1.09890e+01 3.02238e+01 -8.96183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30805e+04 -1.50310e+04 -1.22838e+05 3.06611e+04 -9.21770e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -5.94700e+01 1.90792e-04 DD step 240779999 load imb.: force 19.3% Step Time Lambda 240780000 4815600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08755e+03 1.18363e+04 1.55070e+01 7.29075e+01 -8.94762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38983e+04 -1.51582e+04 -1.23520e+05 3.04799e+04 -9.30405e+04 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 -8.35573e+00 1.94381e-04 DD step 240784999 load imb.: force 23.5% Step Time Lambda 240785000 4815700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00192e+03 1.19915e+04 3.37160e+01 5.71127e+01 -8.92027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38768e+04 -1.48893e+04 -1.22885e+05 3.06700e+04 -9.22146e+04 Temperature Pressure (bar) Constr. rmsd 3.00385e+02 4.04655e+01 2.02639e-04 DD step 240789999 load imb.: force 23.0% Step Time Lambda 240790000 4815800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19357e+03 1.19405e+04 1.47631e+01 5.84971e+01 -8.91302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38604e+04 -1.51427e+04 -1.22926e+05 3.05072e+04 -9.24189e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 5.73540e+01 2.02175e-04 DD step 240794999 load imb.: force 22.1% Step Time Lambda 240795000 4815900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09594e+03 1.17057e+04 3.32043e+01 5.69470e+01 -8.90326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37836e+04 -1.49262e+04 -1.22851e+05 3.04474e+04 -9.24032e+04 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 -1.05754e+01 1.95843e-04 DD step 240799999 load imb.: force 24.2% Step Time Lambda 240800000 4816000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13233e+03 1.19211e+04 7.03717e+00 5.96422e+01 -8.97729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39223e+04 -1.49991e+04 -1.23574e+05 3.04591e+04 -9.31152e+04 Temperature Pressure (bar) Constr. rmsd 2.98319e+02 -3.11392e+01 1.95126e-04 DD step 240804999 load imb.: force 20.5% Step Time Lambda 240805000 4816100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21918e+03 1.17562e+04 1.11265e+01 5.80981e+01 -8.89840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38679e+04 -1.50280e+04 -1.22835e+05 3.09761e+04 -9.18591e+04 Temperature Pressure (bar) Constr. rmsd 3.03383e+02 3.14993e+01 2.01235e-04 DD step 240809999 load imb.: force 20.5% Step Time Lambda 240810000 4816200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00399e+03 1.19656e+04 1.87618e+01 6.22654e+01 -8.91212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42863e+04 -1.49874e+04 -1.23344e+05 3.01636e+04 -9.31807e+04 Temperature Pressure (bar) Constr. rmsd 2.95425e+02 3.80728e+01 1.82684e-04 DD step 240814999 load imb.: force 26.3% Step Time Lambda 240815000 4816300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13259e+03 1.18319e+04 2.25931e+01 3.52150e+01 -8.90461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41762e+04 -1.50542e+04 -1.23254e+05 3.05817e+04 -9.26726e+04 Temperature Pressure (bar) Constr. rmsd 2.99520e+02 1.18272e+02 1.97422e-04 DD step 240819999 load imb.: force 22.6% Step Time Lambda 240820000 4816400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80822e+03 1.17910e+04 4.00399e+01 6.73579e+01 -8.91554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36372e+04 -1.49002e+04 -1.22986e+05 3.10550e+04 -9.19311e+04 Temperature Pressure (bar) Constr. rmsd 3.04156e+02 1.58058e+01 1.90902e-04 DD step 240824999 load imb.: force 23.5% Step Time Lambda 240825000 4816500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13143e+03 1.20486e+04 1.68613e+01 7.21399e+01 -8.95420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38921e+04 -1.50795e+04 -1.23244e+05 3.04817e+04 -9.27628e+04 Temperature Pressure (bar) Constr. rmsd 2.98541e+02 3.50917e-01 1.98796e-04 DD step 240829999 load imb.: force 22.5% Step Time Lambda 240830000 4816600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18245e+03 1.19586e+04 2.46677e+01 7.24887e+01 -8.97255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35833e+04 -1.50451e+04 -1.23116e+05 3.04291e+04 -9.26866e+04 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 -6.32996e+01 1.93805e-04 DD step 240834999 load imb.: force 23.9% Step Time Lambda 240835000 4816700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17666e+03 1.17407e+04 8.28853e+00 4.90533e+01 -8.87170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37584e+04 -1.50402e+04 -1.22541e+05 3.03781e+04 -9.21628e+04 Temperature Pressure (bar) Constr. rmsd 2.97526e+02 -7.59917e+01 1.94218e-04 DD step 240839999 load imb.: force 21.4% Step Time Lambda 240840000 4816800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19855e+03 1.19124e+04 2.08256e+01 7.06782e+01 -8.94150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34144e+04 -1.50081e+04 -1.22635e+05 3.06444e+04 -9.19905e+04 Temperature Pressure (bar) Constr. rmsd 3.00135e+02 -1.50495e+02 1.94659e-04 DD step 240844999 load imb.: force 20.1% Step Time Lambda 240845000 4816900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09259e+03 1.19872e+04 2.43659e+01 4.97325e+01 -8.88232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37105e+04 -1.50430e+04 -1.22423e+05 3.07507e+04 -9.16721e+04 Temperature Pressure (bar) Constr. rmsd 3.01176e+02 3.65120e+01 2.01845e-04 DD step 240849999 load imb.: force 24.1% Step Time Lambda 240850000 4817000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01586e+03 1.20945e+04 1.44325e+01 5.96099e+01 -8.92369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40123e+04 -1.50813e+04 -1.23146e+05 3.08778e+04 -9.22683e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 -4.78022e+01 1.91524e-04 DD step 240854999 load imb.: force 23.8% Step Time Lambda 240855000 4817100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04210e+03 1.19881e+04 1.36351e+01 6.98612e+01 -8.86294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41099e+04 -1.51201e+04 -1.22746e+05 3.06814e+04 -9.20643e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 -6.16385e+01 2.05335e-04 DD step 240859999 load imb.: force 24.3% Step Time Lambda 240860000 4817200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26753e+03 1.21589e+04 1.26299e+01 5.01475e+01 -8.95896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42743e+04 -1.51456e+04 -1.23520e+05 3.07256e+04 -9.27946e+04 Temperature Pressure (bar) Constr. rmsd 3.00930e+02 -3.22410e+01 1.98952e-04 DD step 240864999 load imb.: force 20.1% Step Time Lambda 240865000 4817300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87168e+03 1.18524e+04 2.33279e+01 4.79002e+01 -8.89175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33077e+04 -1.48449e+04 -1.22275e+05 3.05922e+04 -9.16826e+04 Temperature Pressure (bar) Constr. rmsd 2.99623e+02 -1.18628e+02 1.92628e-04 DD step 240869999 load imb.: force 22.7% Step Time Lambda 240870000 4817400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94650e+03 1.19047e+04 3.54599e+01 6.31423e+01 -8.91974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40835e+04 -1.50536e+04 -1.23385e+05 3.09485e+04 -9.24361e+04 Temperature Pressure (bar) Constr. rmsd 3.03113e+02 -3.80982e+01 2.17373e-04 DD step 240874999 load imb.: force 21.1% Step Time Lambda 240875000 4817500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01688e+03 1.19611e+04 2.66218e+01 6.92109e+01 -8.95303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39036e+04 -1.50189e+04 -1.23379e+05 3.08627e+04 -9.25162e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 3.64314e+01 1.96431e-04 DD step 240879999 load imb.: force 21.0% Step Time Lambda 240880000 4817600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83535e+03 1.20219e+04 2.11403e+01 8.11007e+01 -8.83513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44315e+04 -1.49718e+04 -1.22795e+05 3.07619e+04 -9.20332e+04 Temperature Pressure (bar) Constr. rmsd 3.01285e+02 3.41320e+01 1.91364e-04 DD step 240884999 load imb.: force 29.0% Step Time Lambda 240885000 4817700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12844e+03 1.19783e+04 2.70664e+01 6.10208e+01 -8.86500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39464e+04 -1.50514e+04 -1.22453e+05 3.03176e+04 -9.21353e+04 Temperature Pressure (bar) Constr. rmsd 2.96934e+02 -3.27248e+01 1.96436e-04 DD step 240889999 load imb.: force 22.6% Step Time Lambda 240890000 4817800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98233e+03 1.17973e+04 2.58536e+01 5.62477e+01 -8.88864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35061e+04 -1.50705e+04 -1.22601e+05 3.06340e+04 -9.19673e+04 Temperature Pressure (bar) Constr. rmsd 3.00033e+02 -2.23858e+01 1.97213e-04 DD step 240894999 load imb.: force 22.9% Step Time Lambda 240895000 4817900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07606e+03 1.17616e+04 2.14049e+01 5.69902e+01 -8.94614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35098e+04 -1.49686e+04 -1.23024e+05 3.03517e+04 -9.26721e+04 Temperature Pressure (bar) Constr. rmsd 2.97268e+02 3.63923e+01 2.00019e-04 DD step 240899999 load imb.: force 21.9% Step Time Lambda 240900000 4818000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93579e+03 1.16749e+04 1.69049e+01 7.73606e+01 -8.94147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37450e+04 -1.48300e+04 -1.23285e+05 3.05412e+04 -9.27435e+04 Temperature Pressure (bar) Constr. rmsd 2.99124e+02 1.04936e+01 2.08414e-04 DD step 240904999 load imb.: force 28.5% Step Time Lambda 240905000 4818100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09798e+03 1.18967e+04 2.09766e+01 6.45891e+01 -8.99974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35186e+04 -1.49489e+04 -1.23385e+05 3.12158e+04 -9.21688e+04 Temperature Pressure (bar) Constr. rmsd 3.05731e+02 2.21056e+01 2.08598e-04 DD step 240909999 load imb.: force 21.7% Step Time Lambda 240910000 4818200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89777e+03 1.17622e+04 1.94770e+01 4.27492e+01 -8.92203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31519e+04 -1.49151e+04 -1.22565e+05 3.08413e+04 -9.17238e+04 Temperature Pressure (bar) Constr. rmsd 3.02063e+02 -4.90049e+01 1.90054e-04 DD step 240914999 load imb.: force 20.4% Step Time Lambda 240915000 4818300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01699e+03 1.17875e+04 2.09207e+01 7.75731e+01 -8.92058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38840e+04 -1.49486e+04 -1.23135e+05 3.07491e+04 -9.23863e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 1.31093e+01 1.90234e-04 DD step 240919999 load imb.: force 25.9% Step Time Lambda 240920000 4818400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94984e+03 1.22272e+04 1.41713e+01 5.67852e+01 -8.89075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46265e+04 -1.51161e+04 -1.23402e+05 3.06311e+04 -9.27710e+04 Temperature Pressure (bar) Constr. rmsd 3.00005e+02 -1.00478e+01 1.88888e-04 DD step 240924999 load imb.: force 23.2% Step Time Lambda 240925000 4818500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83543e+03 1.20592e+04 3.30491e+01 5.51895e+01 -8.92289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38918e+04 -1.50416e+04 -1.23179e+05 3.03510e+04 -9.28284e+04 Temperature Pressure (bar) Constr. rmsd 2.97261e+02 6.99986e+01 1.91991e-04 DD step 240929999 load imb.: force 22.7% Step Time Lambda 240930000 4818600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17026e+03 1.19792e+04 3.09766e+01 5.14478e+01 -8.90091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43208e+04 -1.50583e+04 -1.23156e+05 3.08169e+04 -9.23394e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 5.25170e+00 1.90264e-04 DD step 240934999 load imb.: force 22.4% Step Time Lambda 240935000 4818700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01086e+03 1.18313e+04 9.22621e+00 2.74133e+01 -8.91087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38104e+04 -1.49590e+04 -1.22999e+05 3.04427e+04 -9.25566e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 -5.58720e+01 2.04501e-04 DD step 240939999 load imb.: force 20.8% Step Time Lambda 240940000 4818800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98065e+03 1.17706e+04 1.91981e+01 6.54109e+01 -8.90805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39748e+04 -1.50457e+04 -1.23265e+05 3.08037e+04 -9.24615e+04 Temperature Pressure (bar) Constr. rmsd 3.01694e+02 -1.86426e+01 1.95156e-04 DD step 240944999 load imb.: force 22.7% Step Time Lambda 240945000 4818900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79157e+03 1.19231e+04 1.06926e+01 4.27276e+01 -8.90114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34796e+04 -1.47751e+04 -1.22498e+05 3.03502e+04 -9.21478e+04 Temperature Pressure (bar) Constr. rmsd 2.97253e+02 1.83239e+01 1.79548e-04 DD step 240949999 load imb.: force 22.2% Step Time Lambda 240950000 4819000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90687e+03 1.19891e+04 1.65884e+01 5.07591e+01 -8.94320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41619e+04 -1.50832e+04 -1.23714e+05 3.02752e+04 -9.34385e+04 Temperature Pressure (bar) Constr. rmsd 2.96519e+02 5.14691e+01 2.08457e-04 DD step 240954999 load imb.: force 20.7% Step Time Lambda 240955000 4819100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10574e+03 1.15509e+04 2.58971e+01 6.15455e+01 -8.91435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39530e+04 -1.49925e+04 -1.23345e+05 3.05589e+04 -9.27861e+04 Temperature Pressure (bar) Constr. rmsd 2.99297e+02 8.29741e+01 1.89203e-04 DD step 240959999 load imb.: force 28.2% Step Time Lambda 240960000 4819200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19926e+03 1.18781e+04 1.91986e+01 4.28460e+01 -8.93647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40893e+04 -1.49186e+04 -1.23233e+05 3.10161e+04 -9.22171e+04 Temperature Pressure (bar) Constr. rmsd 3.03775e+02 9.27237e+00 1.99965e-04 DD step 240964999 load imb.: force 19.3% Step Time Lambda 240965000 4819300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06106e+03 1.20715e+04 1.31892e+01 6.65879e+01 -9.01334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41733e+04 -1.52211e+04 -1.24315e+05 3.07691e+04 -9.35464e+04 Temperature Pressure (bar) Constr. rmsd 3.01355e+02 -5.81789e+01 2.06405e-04 DD step 240969999 load imb.: force 23.8% Step Time Lambda 240970000 4819400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13417e+03 1.18171e+04 2.77587e+01 5.03619e+01 -8.96887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40883e+04 -1.52081e+04 -1.23956e+05 3.06520e+04 -9.33038e+04 Temperature Pressure (bar) Constr. rmsd 3.00209e+02 -7.66156e+00 2.10203e-04 DD step 240974999 load imb.: force 23.9% Step Time Lambda 240975000 4819500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25067e+03 1.21134e+04 1.75674e+01 7.38440e+01 -8.96191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42216e+04 -1.52506e+04 -1.23636e+05 3.06950e+04 -9.29408e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 1.38366e+01 1.91401e-04 DD step 240979999 load imb.: force 20.5% Step Time Lambda 240980000 4819600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00633e+03 1.20407e+04 2.43208e+01 3.34776e+01 -8.90639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41704e+04 -1.50201e+04 -1.23150e+05 3.07948e+04 -9.23548e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 4.07811e+01 2.08424e-04 DD step 240984999 load imb.: force 25.6% Step Time Lambda 240985000 4819700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00555e+03 1.20277e+04 2.77390e+01 5.26502e+01 -8.91735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46211e+04 -1.52669e+04 -1.23948e+05 3.04304e+04 -9.35174e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 1.21375e+00 1.92257e-04 DD step 240989999 load imb.: force 21.8% Step Time Lambda 240990000 4819800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01815e+03 1.21175e+04 1.89115e+01 4.69924e+01 -8.92961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42314e+04 -1.51724e+04 -1.23498e+05 3.06434e+04 -9.28549e+04 Temperature Pressure (bar) Constr. rmsd 3.00125e+02 -3.68092e+01 2.03949e-04 DD step 240994999 load imb.: force 21.2% Step Time Lambda 240995000 4819900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94166e+03 1.18834e+04 3.24334e+00 5.41406e+01 -8.91240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43190e+04 -1.49958e+04 -1.23556e+05 3.10632e+04 -9.24932e+04 Temperature Pressure (bar) Constr. rmsd 3.04236e+02 -1.05125e+01 1.94441e-04 DD step 240999999 load imb.: force 21.9% Step Time Lambda 241000000 4820000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01065e+03 1.17845e+04 1.00586e+01 5.85595e+01 -8.92106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37687e+04 -1.50258e+04 -1.23141e+05 3.08975e+04 -9.22439e+04 Temperature Pressure (bar) Constr. rmsd 3.02613e+02 8.73957e+00 1.97198e-04 DD step 241004999 load imb.: force 25.4% Step Time Lambda 241005000 4820100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90153e+03 1.17698e+04 2.55303e+01 4.72822e+01 -8.91148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35283e+04 -1.47915e+04 -1.22690e+05 3.06655e+04 -9.20249e+04 Temperature Pressure (bar) Constr. rmsd 3.00341e+02 6.44498e+01 1.97101e-04 DD step 241009999 load imb.: force 21.8% Step Time Lambda 241010000 4820200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97737e+03 1.19440e+04 2.27643e+01 6.08481e+01 -8.99728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40557e+04 -1.50132e+04 -1.24037e+05 3.09673e+04 -9.30693e+04 Temperature Pressure (bar) Constr. rmsd 3.03297e+02 2.06609e+00 2.09916e-04 DD step 241014999 load imb.: force 22.4% Step Time Lambda 241015000 4820300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09721e+03 1.19558e+04 2.90823e+01 6.66353e+01 -8.97248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38261e+04 -1.50779e+04 -1.23480e+05 3.07536e+04 -9.27265e+04 Temperature Pressure (bar) Constr. rmsd 3.01204e+02 -7.62952e+01 1.89342e-04 DD step 241019999 load imb.: force 25.3% Step Time Lambda 241020000 4820400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84363e+03 1.20981e+04 1.28994e+01 4.47162e+01 -8.93343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41483e+04 -1.50730e+04 -1.23556e+05 3.07520e+04 -9.28042e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 -5.28627e+01 1.96010e-04 DD step 241024999 load imb.: force 24.0% Step Time Lambda 241025000 4820500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17835e+03 1.19824e+04 1.56298e+01 6.42904e+01 -8.96011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40581e+04 -1.50269e+04 -1.23445e+05 3.06982e+04 -9.27472e+04 Temperature Pressure (bar) Constr. rmsd 3.00661e+02 1.14900e+02 1.99800e-04 DD step 241029999 load imb.: force 22.8% Step Time Lambda 241030000 4820600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08335e+03 1.19120e+04 1.56893e+01 6.38969e+01 -8.98003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43455e+04 -1.50000e+04 -1.24071e+05 3.05617e+04 -9.35092e+04 Temperature Pressure (bar) Constr. rmsd 2.99325e+02 6.60745e+01 2.12972e-04 DD step 241034999 load imb.: force 22.1% Step Time Lambda 241035000 4820700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96113e+03 1.17259e+04 2.62994e+01 8.20788e+01 -8.94813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35013e+04 -1.48572e+04 -1.23044e+05 3.04971e+04 -9.25473e+04 Temperature Pressure (bar) Constr. rmsd 2.98692e+02 1.22129e+02 2.00824e-04 DD step 241039999 load imb.: force 25.4% Step Time Lambda 241040000 4820800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92944e+03 1.17122e+04 2.22600e+01 6.87736e+01 -8.94625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31726e+04 -1.49123e+04 -1.22815e+05 3.07141e+04 -9.21006e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -8.83864e+00 1.94730e-04 DD step 241044999 load imb.: force 27.2% Step Time Lambda 241045000 4820900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21771e+03 1.16563e+04 1.96642e+01 5.80805e+01 -8.95383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34179e+04 -1.49257e+04 -1.22930e+05 3.00699e+04 -9.28603e+04 Temperature Pressure (bar) Constr. rmsd 2.94508e+02 6.45035e+01 2.01517e-04 DD step 241049999 load imb.: force 22.4% Step Time Lambda 241050000 4821000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08476e+03 1.18962e+04 3.40450e+01 7.25366e+01 -8.93025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40663e+04 -1.51994e+04 -1.23481e+05 3.08895e+04 -9.25912e+04 Temperature Pressure (bar) Constr. rmsd 3.02535e+02 -4.82093e+01 1.94298e-04 DD step 241054999 load imb.: force 21.8% Step Time Lambda 241055000 4821100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95423e+03 1.20831e+04 1.15683e+01 5.77951e+01 -8.95775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43992e+04 -1.51697e+04 -1.24040e+05 3.06513e+04 -9.33884e+04 Temperature Pressure (bar) Constr. rmsd 3.00202e+02 9.62939e+01 1.98098e-04 DD step 241059999 load imb.: force 25.9% Step Time Lambda 241060000 4821200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22733e+03 1.16838e+04 2.29170e+01 5.37304e+01 -8.94151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46805e+04 -1.51895e+04 -1.24297e+05 3.04835e+04 -9.38139e+04 Temperature Pressure (bar) Constr. rmsd 2.98559e+02 6.97529e+01 2.03577e-04 DD step 241064999 load imb.: force 26.7% Step Time Lambda 241065000 4821300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18385e+03 1.18132e+04 1.09425e+01 4.16395e+01 -8.98203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31005e+04 -1.51141e+04 -1.22985e+05 3.11453e+04 -9.18400e+04 Temperature Pressure (bar) Constr. rmsd 3.05041e+02 -6.94574e+01 2.04982e-04 DD step 241069999 load imb.: force 26.7% Step Time Lambda 241070000 4821400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07056e+03 1.17680e+04 1.29934e+01 4.96819e+01 -8.87800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34357e+04 -1.49633e+04 -1.22278e+05 3.07429e+04 -9.15349e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 -2.37661e+01 1.81637e-04 DD step 241074999 load imb.: force 23.0% Step Time Lambda 241075000 4821500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19563e+03 1.18001e+04 3.08258e+01 6.33084e+01 -8.92493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44251e+04 -1.49750e+04 -1.23560e+05 3.09082e+04 -9.26513e+04 Temperature Pressure (bar) Constr. rmsd 3.02719e+02 5.42093e+01 1.96716e-04 DD step 241079999 load imb.: force 23.9% Step Time Lambda 241080000 4821600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94187e+03 1.19162e+04 1.05951e+01 5.58746e+01 -8.88753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33385e+04 -1.49537e+04 -1.22243e+05 3.06975e+04 -9.15454e+04 Temperature Pressure (bar) Constr. rmsd 3.00655e+02 -1.00729e+02 1.95907e-04 DD step 241084999 load imb.: force 22.7% Step Time Lambda 241085000 4821700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12375e+03 1.18641e+04 6.10960e+00 6.98832e+01 -8.98978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39607e+04 -1.48751e+04 -1.23670e+05 3.04033e+04 -9.32665e+04 Temperature Pressure (bar) Constr. rmsd 2.97773e+02 2.38293e+01 2.00498e-04 DD step 241089999 load imb.: force 23.7% Step Time Lambda 241090000 4821800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99805e+03 1.18094e+04 1.42041e+01 4.50535e+01 -8.92510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34515e+04 -1.49678e+04 -1.22804e+05 3.08976e+04 -9.19060e+04 Temperature Pressure (bar) Constr. rmsd 3.02615e+02 2.00075e+01 1.97348e-04 DD step 241094999 load imb.: force 23.5% Step Time Lambda 241095000 4821900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10944e+03 1.19069e+04 1.57778e+01 5.32661e+01 -8.90848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42439e+04 -1.50729e+04 -1.23316e+05 3.09627e+04 -9.23536e+04 Temperature Pressure (bar) Constr. rmsd 3.03252e+02 8.86798e+00 1.89918e-04 DD step 241099999 load imb.: force 26.0% Step Time Lambda 241100000 4822000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00080e+03 1.19242e+04 6.78448e+00 4.91294e+01 -8.93853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42747e+04 -1.50976e+04 -1.23777e+05 3.09799e+04 -9.27968e+04 Temperature Pressure (bar) Constr. rmsd 3.03420e+02 5.62434e+01 1.96800e-04 DD step 241104999 load imb.: force 22.6% Step Time Lambda 241105000 4822100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05812e+03 1.18736e+04 1.17884e+01 5.65097e+01 -8.92281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36334e+04 -1.50836e+04 -1.22945e+05 3.07818e+04 -9.21631e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 -5.70730e+01 1.94987e-04 DD step 241109999 load imb.: force 21.8% Step Time Lambda 241110000 4822200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08691e+03 1.17218e+04 1.04250e+01 3.69570e+01 -8.93397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37899e+04 -1.49685e+04 -1.23242e+05 3.02170e+04 -9.30250e+04 Temperature Pressure (bar) Constr. rmsd 2.95948e+02 -4.32738e+00 2.00308e-04 DD step 241114999 load imb.: force 22.5% Step Time Lambda 241115000 4822300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19462e+03 1.17184e+04 2.02051e+01 5.75224e+01 -8.87585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32686e+04 -1.50480e+04 -1.22084e+05 3.08103e+04 -9.12740e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -3.91729e+01 2.00733e-04 DD step 241119999 load imb.: force 25.3% Step Time Lambda 241120000 4822400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98890e+03 1.19598e+04 2.29044e+01 4.88453e+01 -8.92944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42823e+04 -1.51555e+04 -1.23712e+05 3.08754e+04 -9.28364e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 5.24690e+01 1.89055e-04 DD step 241124999 load imb.: force 23.4% Step Time Lambda 241125000 4822500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92095e+03 1.17404e+04 2.43461e+01 4.11569e+01 -8.89845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38429e+04 -1.49416e+04 -1.23042e+05 3.05338e+04 -9.25083e+04 Temperature Pressure (bar) Constr. rmsd 2.99052e+02 3.23056e+01 1.95129e-04 DD step 241129999 load imb.: force 22.8% Step Time Lambda 241130000 4822600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06182e+03 1.20071e+04 9.69174e+00 7.00364e+01 -8.92869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43199e+04 -1.50555e+04 -1.23514e+05 3.06436e+04 -9.28699e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 9.28200e+01 1.98671e-04 DD step 241134999 load imb.: force 22.9% Step Time Lambda 241135000 4822700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12358e+03 1.18545e+04 1.87962e+01 6.42905e+01 -8.95397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38404e+04 -1.49957e+04 -1.23315e+05 3.05143e+04 -9.28003e+04 Temperature Pressure (bar) Constr. rmsd 2.98861e+02 -7.04031e+01 1.95463e-04 DD step 241139999 load imb.: force 25.9% Step Time Lambda 241140000 4822800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99133e+03 1.20093e+04 1.88240e+01 5.50046e+01 -8.91074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37593e+04 -1.49742e+04 -1.22766e+05 3.09152e+04 -9.18512e+04 Temperature Pressure (bar) Constr. rmsd 3.02787e+02 -2.42820e+01 1.93606e-04 DD step 241144999 load imb.: force 21.5% Step Time Lambda 241145000 4822900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13577e+03 1.19609e+04 2.49170e+01 7.18382e+01 -8.89166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41663e+04 -1.51527e+04 -1.23042e+05 3.09064e+04 -9.21358e+04 Temperature Pressure (bar) Constr. rmsd 3.02701e+02 1.22282e+02 2.00885e-04 DD step 241149999 load imb.: force 22.9% Step Time Lambda 241150000 4823000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95362e+03 1.16380e+04 2.06986e+01 5.07252e+01 -8.97003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32139e+04 -1.47978e+04 -1.23049e+05 3.06957e+04 -9.23531e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 6.48940e+01 1.97990e-04 DD step 241154999 load imb.: force 22.0% Step Time Lambda 241155000 4823100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94683e+03 1.19770e+04 1.67252e+01 8.51034e+01 -8.87890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47371e+04 -1.49282e+04 -1.23429e+05 3.07625e+04 -9.26662e+04 Temperature Pressure (bar) Constr. rmsd 3.01291e+02 4.81332e+00 2.07415e-04 DD step 241159999 load imb.: force 21.8% Step Time Lambda 241160000 4823200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03882e+03 1.18907e+04 2.29777e+01 4.64794e+01 -8.92377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46622e+04 -1.51165e+04 -1.24017e+05 3.03406e+04 -9.36769e+04 Temperature Pressure (bar) Constr. rmsd 2.97159e+02 3.98757e+01 1.93454e-04 DD step 241164999 load imb.: force 24.4% Step Time Lambda 241165000 4823300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07316e+03 1.19396e+04 1.12966e+01 6.21960e+01 -8.91435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41191e+04 -1.50740e+04 -1.23250e+05 3.05323e+04 -9.27182e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 3.12066e+01 1.96937e-04 DD step 241169999 load imb.: force 22.2% Step Time Lambda 241170000 4823400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09918e+03 1.18749e+04 2.50462e+01 5.18108e+01 -8.96553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32795e+04 -1.50324e+04 -1.22916e+05 3.11249e+04 -9.17914e+04 Temperature Pressure (bar) Constr. rmsd 3.04841e+02 5.27338e+01 2.01395e-04 DD step 241174999 load imb.: force 19.7% Step Time Lambda 241175000 4823500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95046e+03 1.20249e+04 1.14054e+01 7.77637e+01 -8.98975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36740e+04 -1.50048e+04 -1.23512e+05 3.05673e+04 -9.29444e+04 Temperature Pressure (bar) Constr. rmsd 2.99380e+02 -4.97172e+01 2.08046e-04 DD step 241179999 load imb.: force 23.0% Step Time Lambda 241180000 4823600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16467e+03 1.20264e+04 1.23477e+01 3.85784e+01 -8.87194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44106e+04 -1.52226e+04 -1.23110e+05 3.09897e+04 -9.21208e+04 Temperature Pressure (bar) Constr. rmsd 3.03516e+02 9.86902e+01 1.99014e-04 DD step 241184999 load imb.: force 24.0% Step Time Lambda 241185000 4823700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00853e+03 1.19794e+04 1.99332e+01 5.08205e+01 -8.91267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42557e+04 -1.51055e+04 -1.23429e+05 3.09102e+04 -9.25190e+04 Temperature Pressure (bar) Constr. rmsd 3.02738e+02 3.52613e+00 2.04433e-04 DD step 241189999 load imb.: force 22.3% Step Time Lambda 241190000 4823800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02397e+03 1.17647e+04 1.66220e+01 6.90744e+01 -8.94970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35313e+04 -1.49677e+04 -1.23122e+05 3.06647e+04 -9.24570e+04 Temperature Pressure (bar) Constr. rmsd 3.00333e+02 -7.48860e+01 2.03938e-04 DD step 241194999 load imb.: force 22.9% Step Time Lambda 241195000 4823900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18784e+03 1.18751e+04 1.43411e+01 6.74839e+01 -8.98184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39179e+04 -1.50002e+04 -1.23592e+05 3.03952e+04 -9.31965e+04 Temperature Pressure (bar) Constr. rmsd 2.97694e+02 5.17266e+01 1.81501e-04 DD step 241199999 load imb.: force 23.9% Step Time Lambda 241200000 4824000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97262e+03 1.18082e+04 1.68381e+01 4.90207e+01 -8.89813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37501e+04 -1.50146e+04 -1.22899e+05 3.04900e+04 -9.24093e+04 Temperature Pressure (bar) Constr. rmsd 2.98622e+02 -2.99297e+01 1.95018e-04 DD step 241204999 load imb.: force 22.8% Step Time Lambda 241205000 4824100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02175e+03 1.19871e+04 2.58424e+01 5.89158e+01 -8.99777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38062e+04 -1.51266e+04 -1.23817e+05 3.06146e+04 -9.32023e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 3.94907e+00 1.97745e-04 DD step 241209999 load imb.: force 23.6% Step Time Lambda 241210000 4824200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99645e+03 1.19703e+04 2.68601e+01 3.80105e+01 -8.90559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38880e+04 -1.51105e+04 -1.23023e+05 3.06612e+04 -9.23615e+04 Temperature Pressure (bar) Constr. rmsd 3.00300e+02 4.68319e+01 2.02001e-04 DD step 241214999 load imb.: force 21.6% Step Time Lambda 241215000 4824300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10586e+03 1.19031e+04 1.46241e+01 6.01916e+01 -8.87935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42116e+04 -1.50798e+04 -1.23001e+05 3.07155e+04 -9.22857e+04 Temperature Pressure (bar) Constr. rmsd 3.00831e+02 8.06823e+01 1.97111e-04 DD step 241219999 load imb.: force 20.8% Step Time Lambda 241220000 4824400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20260e+03 1.16736e+04 1.93801e+01 7.37727e+01 -8.91046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37634e+04 -1.49680e+04 -1.22867e+05 3.04051e+04 -9.24615e+04 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 2.99656e+01 1.96582e-04 Writing checkpoint, step 241222760 at Thu Apr 9 15:39:43 2015 DD step 241224999 load imb.: force 22.2% Step Time Lambda 241225000 4824500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97730e+03 1.18170e+04 1.53527e+01 5.87590e+01 -8.90069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38242e+04 -1.50996e+04 -1.23062e+05 3.03408e+04 -9.27215e+04 Temperature Pressure (bar) Constr. rmsd 2.97161e+02 -1.53729e+01 1.89544e-04 DD step 241229999 load imb.: force 20.5% Step Time Lambda 241230000 4824600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15108e+03 1.19022e+04 1.96414e+01 4.10367e+01 -8.95155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44490e+04 -1.50993e+04 -1.23950e+05 3.06313e+04 -9.33186e+04 Temperature Pressure (bar) Constr. rmsd 3.00006e+02 1.21325e+01 2.01666e-04 DD step 241234999 load imb.: force 21.8% Step Time Lambda 241235000 4824700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07547e+03 1.19222e+04 2.34801e+01 8.16607e+01 -8.87455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37095e+04 -1.50334e+04 -1.22386e+05 3.02086e+04 -9.21769e+04 Temperature Pressure (bar) Constr. rmsd 2.95866e+02 -6.87476e+01 1.91100e-04 DD step 241239999 load imb.: force 21.5% Step Time Lambda 241240000 4824800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86850e+03 1.19465e+04 1.54129e+01 5.81773e+01 -8.91175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47762e+04 -1.50260e+04 -1.24031e+05 3.04728e+04 -9.35583e+04 Temperature Pressure (bar) Constr. rmsd 2.98454e+02 2.49027e+01 1.91364e-04 DD step 241244999 load imb.: force 21.8% Step Time Lambda 241245000 4824900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79884e+03 1.18668e+04 1.89271e+01 7.77474e+01 -8.89537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35322e+04 -1.48444e+04 -1.22568e+05 3.05709e+04 -9.19972e+04 Temperature Pressure (bar) Constr. rmsd 2.99415e+02 -4.56499e+01 1.96130e-04 DD step 241249999 load imb.: force 26.6% Step Time Lambda 241250000 4825000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95431e+03 1.20850e+04 5.94903e+00 4.91566e+01 -8.90833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46571e+04 -1.50655e+04 -1.23712e+05 3.09407e+04 -9.27708e+04 Temperature Pressure (bar) Constr. rmsd 3.03037e+02 -2.26318e+01 1.97195e-04 DD step 241254999 load imb.: force 22.0% Step Time Lambda 241255000 4825100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01234e+03 1.20381e+04 2.25700e+01 6.12391e+01 -8.92494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43044e+04 -1.49949e+04 -1.23414e+05 3.06494e+04 -9.27650e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 -2.98227e+01 1.96694e-04 DD step 241259999 load imb.: force 22.0% Step Time Lambda 241260000 4825200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10726e+03 1.18768e+04 2.22203e+01 5.05206e+01 -8.92425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36724e+04 -1.49696e+04 -1.22828e+05 3.04529e+04 -9.23747e+04 Temperature Pressure (bar) Constr. rmsd 2.98259e+02 2.11024e+01 1.94063e-04 DD step 241264999 load imb.: force 24.5% Step Time Lambda 241265000 4825300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09519e+03 1.18417e+04 2.75800e+01 6.18431e+01 -8.93748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36177e+04 -1.51066e+04 -1.23073e+05 3.06597e+04 -9.24131e+04 Temperature Pressure (bar) Constr. rmsd 3.00284e+02 -7.13349e+01 1.92673e-04 DD step 241269999 load imb.: force 23.8% Step Time Lambda 241270000 4825400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99350e+03 1.17953e+04 1.51598e+01 5.31690e+01 -8.91502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38238e+04 -1.49107e+04 -1.23028e+05 3.09137e+04 -9.21138e+04 Temperature Pressure (bar) Constr. rmsd 3.02772e+02 2.99212e+01 2.05092e-04 DD step 241274999 load imb.: force 26.9% Step Time Lambda 241275000 4825500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87557e+03 1.18675e+04 2.40459e+01 4.23010e+01 -8.90739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38217e+04 -1.49086e+04 -1.22995e+05 3.05859e+04 -9.24088e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 -2.63953e+01 1.85441e-04 DD step 241279999 load imb.: force 23.8% Step Time Lambda 241280000 4825600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21231e+03 1.21625e+04 2.79067e+01 5.28656e+01 -8.92840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46431e+04 -1.53335e+04 -1.23805e+05 3.03952e+04 -9.34099e+04 Temperature Pressure (bar) Constr. rmsd 2.97694e+02 -1.35997e+01 2.09397e-04 DD step 241284999 load imb.: force 21.5% Step Time Lambda 241285000 4825700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23444e+03 1.17630e+04 1.94103e+01 6.19653e+01 -8.95549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39753e+04 -1.49679e+04 -1.23419e+05 3.03732e+04 -9.30460e+04 Temperature Pressure (bar) Constr. rmsd 2.97478e+02 3.60418e+01 1.95156e-04 DD step 241289999 load imb.: force 25.5% Step Time Lambda 241290000 4825800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09653e+03 1.19616e+04 1.39502e+01 6.11126e+01 -8.94381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45757e+04 -1.50386e+04 -1.23919e+05 3.05894e+04 -9.33299e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 5.96372e+01 1.94673e-04 DD step 241294999 load imb.: force 23.1% Step Time Lambda 241295000 4825900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06311e+03 1.19186e+04 1.07811e+01 7.26849e+01 -8.94938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38554e+04 -1.51812e+04 -1.23465e+05 3.05627e+04 -9.29026e+04 Temperature Pressure (bar) Constr. rmsd 2.99334e+02 3.40639e+01 1.85783e-04 DD step 241299999 load imb.: force 25.1% Step Time Lambda 241300000 4826000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19526e+03 1.19048e+04 8.53799e+00 7.59490e+01 -8.95209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38626e+04 -1.51054e+04 -1.23304e+05 3.02764e+04 -9.30279e+04 Temperature Pressure (bar) Constr. rmsd 2.96530e+02 4.81802e+01 1.97890e-04 DD step 241304999 load imb.: force 21.1% Step Time Lambda 241305000 4826100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96985e+03 1.19662e+04 1.66555e+01 6.14642e+01 -8.94121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38099e+04 -1.50307e+04 -1.23239e+05 3.07770e+04 -9.24615e+04 Temperature Pressure (bar) Constr. rmsd 3.01434e+02 -2.33086e+00 1.88242e-04 DD step 241309999 load imb.: force 24.6% Step Time Lambda 241310000 4826200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14192e+03 1.19210e+04 1.40673e+01 5.44724e+01 -8.91778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38740e+04 -1.49791e+04 -1.22899e+05 3.06171e+04 -9.22823e+04 Temperature Pressure (bar) Constr. rmsd 2.99867e+02 1.50771e+02 1.97245e-04 DD step 241314999 load imb.: force 20.3% Step Time Lambda 241315000 4826300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06946e+03 1.18169e+04 1.84835e+01 7.27893e+01 -8.89997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39259e+04 -1.49941e+04 -1.22942e+05 3.07456e+04 -9.21965e+04 Temperature Pressure (bar) Constr. rmsd 3.01125e+02 7.05877e+01 1.97787e-04 DD step 241319999 load imb.: force 20.7% Step Time Lambda 241320000 4826400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24171e+03 1.19082e+04 9.92670e+00 5.60898e+01 -8.96352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41713e+04 -1.51293e+04 -1.23720e+05 3.05239e+04 -9.31960e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 -5.48415e+00 1.93536e-04 DD step 241324999 load imb.: force 21.5% Step Time Lambda 241325000 4826500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04292e+03 1.19191e+04 9.94336e+00 6.24464e+01 -8.94092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40620e+04 -1.50346e+04 -1.23471e+05 3.07326e+04 -9.27388e+04 Temperature Pressure (bar) Constr. rmsd 3.00999e+02 3.82987e+01 1.89128e-04 DD step 241329999 load imb.: force 24.0% Step Time Lambda 241330000 4826600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12161e+03 1.18949e+04 8.00266e+00 6.92831e+01 -8.91500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38693e+04 -1.50542e+04 -1.22980e+05 3.10525e+04 -9.19271e+04 Temperature Pressure (bar) Constr. rmsd 3.04131e+02 -5.67258e+00 1.91009e-04 DD step 241334999 load imb.: force 23.5% Step Time Lambda 241335000 4826700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06293e+03 1.19882e+04 1.07542e+01 5.91840e+01 -8.91207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45385e+04 -1.51776e+04 -1.23716e+05 3.02271e+04 -9.34886e+04 Temperature Pressure (bar) Constr. rmsd 2.96047e+02 -1.03064e+01 1.93963e-04 DD step 241339999 load imb.: force 24.1% Step Time Lambda 241340000 4826800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98116e+03 1.19131e+04 2.63250e+01 6.74119e+01 -8.92058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39812e+04 -1.50889e+04 -1.23288e+05 3.05696e+04 -9.27183e+04 Temperature Pressure (bar) Constr. rmsd 2.99402e+02 2.53660e+01 1.96318e-04 DD step 241344999 load imb.: force 23.1% Step Time Lambda 241345000 4826900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08041e+03 1.16697e+04 1.81221e+01 8.45514e+01 -8.92108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39362e+04 -1.50628e+04 -1.23357e+05 3.07362e+04 -9.26208e+04 Temperature Pressure (bar) Constr. rmsd 3.01033e+02 2.09329e+01 1.95135e-04 DD step 241349999 load imb.: force 23.0% Step Time Lambda 241350000 4827000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01563e+03 1.18713e+04 1.50698e+01 5.49536e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33776e+04 -1.49105e+04 -1.22665e+05 3.08531e+04 -9.18117e+04 Temperature Pressure (bar) Constr. rmsd 3.02178e+02 -2.06863e+01 2.05523e-04 DD step 241354999 load imb.: force 21.3% Step Time Lambda 241355000 4827100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07061e+03 1.17434e+04 2.08183e+01 4.68561e+01 -8.88823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34080e+04 -1.50915e+04 -1.22500e+05 3.01813e+04 -9.23188e+04 Temperature Pressure (bar) Constr. rmsd 2.95599e+02 -3.39054e+00 1.90828e-04 DD step 241359999 load imb.: force 23.7% Step Time Lambda 241360000 4827200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97797e+03 1.17867e+04 8.98938e+00 6.92966e+01 -8.94978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34500e+04 -1.49637e+04 -1.23069e+05 3.03146e+04 -9.27539e+04 Temperature Pressure (bar) Constr. rmsd 2.96905e+02 6.68214e+01 1.91890e-04 DD step 241364999 load imb.: force 20.7% Step Time Lambda 241365000 4827300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05858e+03 1.17301e+04 1.01452e+01 5.55092e+01 -8.94888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43149e+04 -1.49691e+04 -1.23919e+05 3.07790e+04 -9.31396e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 -7.43125e+01 1.98119e-04 DD step 241369999 load imb.: force 22.6% Step Time Lambda 241370000 4827400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94234e+03 1.18533e+04 1.64249e+01 5.70805e+01 -8.87883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36386e+04 -1.49015e+04 -1.22459e+05 3.13035e+04 -9.11557e+04 Temperature Pressure (bar) Constr. rmsd 3.06590e+02 2.27611e+01 2.04495e-04 DD step 241374999 load imb.: force 24.4% Step Time Lambda 241375000 4827500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02158e+03 1.17583e+04 1.17406e+01 8.06204e+01 -8.87768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46672e+04 -1.49959e+04 -1.23568e+05 3.00601e+04 -9.35077e+04 Temperature Pressure (bar) Constr. rmsd 2.94412e+02 8.38066e+01 1.77912e-04 DD step 241379999 load imb.: force 19.5% Step Time Lambda 241380000 4827600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97626e+03 1.20127e+04 9.07309e+00 6.37346e+01 -8.95886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40723e+04 -1.50908e+04 -1.23690e+05 3.05871e+04 -9.31029e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 -5.94475e+01 1.97915e-04 DD step 241384999 load imb.: force 22.1% Step Time Lambda 241385000 4827700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16400e+03 1.21230e+04 8.91414e+00 5.68613e+01 -8.89157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44051e+04 -1.50137e+04 -1.22982e+05 3.06810e+04 -9.23007e+04 Temperature Pressure (bar) Constr. rmsd 3.00493e+02 -1.92161e+01 1.90282e-04 DD step 241389999 load imb.: force 21.0% Step Time Lambda 241390000 4827800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97088e+03 1.18097e+04 1.84399e+01 4.97201e+01 -8.91410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35500e+04 -1.48932e+04 -1.22735e+05 3.06002e+04 -9.21352e+04 Temperature Pressure (bar) Constr. rmsd 2.99701e+02 1.21099e+02 1.94825e-04 DD step 241394999 load imb.: force 21.6% Step Time Lambda 241395000 4827900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08890e+03 1.22023e+04 1.85983e+01 6.84056e+01 -8.92650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43133e+04 -1.51907e+04 -1.23391e+05 3.08554e+04 -9.25356e+04 Temperature Pressure (bar) Constr. rmsd 3.02201e+02 2.36191e+01 2.00172e-04 DD step 241399999 load imb.: force 24.2% Step Time Lambda 241400000 4828000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98848e+03 1.18328e+04 1.94313e+01 5.34975e+01 -8.95032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40576e+04 -1.50899e+04 -1.23757e+05 3.04502e+04 -9.33064e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 2.67752e+01 2.10134e-04 DD step 241404999 load imb.: force 23.9% Step Time Lambda 241405000 4828100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83028e+03 1.19435e+04 9.51044e+00 5.39131e+01 -8.87888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45388e+04 -1.49589e+04 -1.23449e+05 3.06292e+04 -9.28201e+04 Temperature Pressure (bar) Constr. rmsd 2.99986e+02 -1.00566e+02 1.94123e-04 DD step 241409999 load imb.: force 22.0% Step Time Lambda 241410000 4828200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22652e+03 1.18578e+04 1.93832e+01 4.79444e+01 -8.90520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44637e+04 -1.49548e+04 -1.23319e+05 3.07870e+04 -9.25318e+04 Temperature Pressure (bar) Constr. rmsd 3.01531e+02 -2.57772e+01 1.95941e-04 DD step 241414999 load imb.: force 20.1% Step Time Lambda 241415000 4828300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07479e+03 1.17015e+04 3.50664e+01 4.78507e+01 -8.98706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35766e+04 -1.49354e+04 -1.23523e+05 3.04813e+04 -9.30421e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 1.10272e+01 1.84138e-04 DD step 241419999 load imb.: force 22.3% Step Time Lambda 241420000 4828400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11408e+03 1.20652e+04 2.27837e+01 6.55840e+01 -8.97120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41710e+04 -1.51421e+04 -1.23757e+05 3.03424e+04 -9.34150e+04 Temperature Pressure (bar) Constr. rmsd 2.97176e+02 6.73303e+01 1.94510e-04 DD step 241424999 load imb.: force 23.1% Step Time Lambda 241425000 4828500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00020e+03 1.20114e+04 1.21912e+01 7.02459e+01 -8.93440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40501e+04 -1.49835e+04 -1.23284e+05 3.10021e+04 -9.22815e+04 Temperature Pressure (bar) Constr. rmsd 3.03638e+02 7.86304e+01 2.01826e-04 DD step 241429999 load imb.: force 25.6% Step Time Lambda 241430000 4828600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11388e+03 1.19868e+04 2.62182e+01 7.10671e+01 -8.94248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41044e+04 -1.50055e+04 -1.23337e+05 3.03892e+04 -9.29476e+04 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 7.69138e+01 1.98468e-04 DD step 241434999 load imb.: force 22.0% Step Time Lambda 241435000 4828700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95498e+03 1.16665e+04 2.30771e+01 6.86926e+01 -8.91205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38224e+04 -1.48762e+04 -1.23106e+05 3.01668e+04 -9.29389e+04 Temperature Pressure (bar) Constr. rmsd 2.95457e+02 -1.07808e+02 1.93526e-04 DD step 241439999 load imb.: force 20.8% Step Time Lambda 241440000 4828800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02505e+03 1.18869e+04 1.90422e+01 6.79631e+01 -8.89003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39963e+04 -1.48793e+04 -1.22777e+05 3.07086e+04 -9.20684e+04 Temperature Pressure (bar) Constr. rmsd 3.00764e+02 -2.81704e+01 2.01800e-04 DD step 241444999 load imb.: force 22.7% Step Time Lambda 241445000 4828900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23010e+03 1.19912e+04 1.86309e+01 5.58268e+01 -8.91170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40893e+04 -1.51877e+04 -1.23098e+05 3.00308e+04 -9.30675e+04 Temperature Pressure (bar) Constr. rmsd 2.94125e+02 1.26041e+00 1.89395e-04 DD step 241449999 load imb.: force 27.4% Step Time Lambda 241450000 4829000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17508e+03 1.17756e+04 2.22125e+01 6.48259e+01 -8.93802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38214e+04 -1.51405e+04 -1.23304e+05 3.03057e+04 -9.29987e+04 Temperature Pressure (bar) Constr. rmsd 2.96817e+02 4.46825e+00 1.82499e-04 DD step 241454999 load imb.: force 20.7% Step Time Lambda 241455000 4829100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04913e+03 1.19601e+04 1.53586e+01 6.21688e+01 -8.97769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42301e+04 -1.50440e+04 -1.23964e+05 3.08469e+04 -9.31173e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 3.75730e+00 1.84667e-04 DD step 241459999 load imb.: force 23.9% Step Time Lambda 241460000 4829200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16883e+03 1.22204e+04 1.44112e+01 6.88054e+01 -8.98122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42604e+04 -1.51635e+04 -1.23764e+05 3.07511e+04 -9.30127e+04 Temperature Pressure (bar) Constr. rmsd 3.01179e+02 -1.66836e+01 1.95171e-04 DD step 241464999 load imb.: force 24.8% Step Time Lambda 241465000 4829300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92693e+03 1.19192e+04 1.44856e+01 4.09910e+01 -8.94062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40100e+04 -1.50870e+04 -1.23602e+05 3.05146e+04 -9.30870e+04 Temperature Pressure (bar) Constr. rmsd 2.98863e+02 -1.16575e+02 1.92937e-04 DD step 241469999 load imb.: force 23.6% Step Time Lambda 241470000 4829400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88153e+03 1.20255e+04 1.25752e+01 6.10037e+01 -8.91961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39899e+04 -1.50821e+04 -1.23288e+05 3.09454e+04 -9.23421e+04 Temperature Pressure (bar) Constr. rmsd 3.03083e+02 1.57118e+02 2.06686e-04 DD step 241474999 load imb.: force 21.2% Step Time Lambda 241475000 4829500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07323e+03 1.20158e+04 2.10316e+01 5.92155e+01 -8.95316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39713e+04 -1.50757e+04 -1.23409e+05 3.07111e+04 -9.26982e+04 Temperature Pressure (bar) Constr. rmsd 3.00788e+02 6.31331e+01 1.94698e-04 DD step 241479999 load imb.: force 26.4% Step Time Lambda 241480000 4829600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02433e+03 1.19991e+04 1.90897e+01 5.11816e+01 -8.89924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41454e+04 -1.49250e+04 -1.22969e+05 3.07641e+04 -9.22049e+04 Temperature Pressure (bar) Constr. rmsd 3.01307e+02 -9.87439e+01 1.94014e-04 DD step 241484999 load imb.: force 21.6% Step Time Lambda 241485000 4829700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98371e+03 1.20143e+04 1.33783e+01 6.99613e+01 -8.90179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47306e+04 -1.51016e+04 -1.23769e+05 3.01733e+04 -9.35955e+04 Temperature Pressure (bar) Constr. rmsd 2.95520e+02 -6.21220e+01 1.84755e-04 DD step 241489999 load imb.: force 20.5% Step Time Lambda 241490000 4829800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20441e+03 1.19001e+04 1.70740e+01 5.74219e+01 -8.91701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40517e+04 -1.49501e+04 -1.22993e+05 3.07818e+04 -9.22110e+04 Temperature Pressure (bar) Constr. rmsd 3.01481e+02 5.66570e+01 1.92964e-04 DD step 241494999 load imb.: force 23.2% Step Time Lambda 241495000 4829900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07471e+03 1.19480e+04 5.09648e+00 5.44466e+01 -8.91117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37223e+04 -1.50176e+04 -1.22769e+05 3.07437e+04 -9.20256e+04 Temperature Pressure (bar) Constr. rmsd 3.01107e+02 -2.60834e+01 1.95303e-04 DD step 241499999 load imb.: force 23.7% Step Time Lambda 241500000 4830000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75563e+03 1.18197e+04 1.08518e+01 4.64434e+01 -8.92702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37633e+04 -1.47906e+04 -1.23191e+05 3.07789e+04 -9.24125e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 -2.15891e+01 1.83680e-04 DD step 241504999 load imb.: force 23.9% Step Time Lambda 241505000 4830100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09607e+03 1.18665e+04 1.70269e+01 5.08276e+01 -8.95081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41207e+04 -1.49528e+04 -1.23551e+05 3.06077e+04 -9.29435e+04 Temperature Pressure (bar) Constr. rmsd 2.99775e+02 7.17550e+01 1.96286e-04 DD step 241509999 load imb.: force 21.7% Step Time Lambda 241510000 4830200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06422e+03 1.18217e+04 1.66440e+01 6.44253e+01 -8.95043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.50889e+04 -1.23502e+05 3.08023e+04 -9.26993e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 -6.75735e+01 1.86891e-04 DD step 241514999 load imb.: force 22.0% Step Time Lambda 241515000 4830300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96126e+03 1.18949e+04 2.88450e+01 5.68018e+01 -8.91502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43547e+04 -1.51154e+04 -1.23678e+05 3.06116e+04 -9.30669e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -1.68467e+01 1.99116e-04 DD step 241519999 load imb.: force 20.6% Step Time Lambda 241520000 4830400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97122e+03 1.18279e+04 1.23234e+01 5.72799e+01 -8.87175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35850e+04 -1.49238e+04 -1.22358e+05 3.11921e+04 -9.11655e+04 Temperature Pressure (bar) Constr. rmsd 3.05499e+02 6.89907e+01 2.12243e-04 DD step 241524999 load imb.: force 24.8% Step Time Lambda 241525000 4830500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99599e+03 1.19960e+04 2.84633e+01 4.43878e+01 -8.91991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41363e+04 -1.51218e+04 -1.23392e+05 3.05744e+04 -9.28180e+04 Temperature Pressure (bar) Constr. rmsd 2.99449e+02 6.55339e+00 2.06503e-04 DD step 241529999 load imb.: force 21.3% Step Time Lambda 241530000 4830600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08117e+03 1.18104e+04 1.76239e+01 5.65673e+01 -8.95709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37997e+04 -1.49622e+04 -1.23367e+05 3.03608e+04 -9.30062e+04 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 4.11868e+01 1.94788e-04 DD step 241534999 load imb.: force 20.7% Step Time Lambda 241535000 4830700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13570e+03 1.19922e+04 8.77551e+00 5.17082e+01 -8.92531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42766e+04 -1.52191e+04 -1.23560e+05 3.03790e+04 -9.31814e+04 Temperature Pressure (bar) Constr. rmsd 2.97535e+02 -2.50787e+00 2.07644e-04 DD step 241539999 load imb.: force 20.7% Step Time Lambda 241540000 4830800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16238e+03 1.19263e+04 2.78110e+01 7.32373e+01 -8.96636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38170e+04 -1.51002e+04 -1.23391e+05 3.03227e+04 -9.30683e+04 Temperature Pressure (bar) Constr. rmsd 2.96984e+02 -1.23447e+01 2.02533e-04 DD step 241544999 load imb.: force 20.5% Step Time Lambda 241545000 4830900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14456e+03 1.20511e+04 1.38319e+01 5.24093e+01 -8.92834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40822e+04 -1.52182e+04 -1.23322e+05 3.02748e+04 -9.30471e+04 Temperature Pressure (bar) Constr. rmsd 2.96514e+02 -2.51451e+01 1.87494e-04 DD step 241549999 load imb.: force 23.4% Step Time Lambda 241550000 4831000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91339e+03 1.18058e+04 9.30120e+00 6.93820e+01 -8.94429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36452e+04 -1.50005e+04 -1.23291e+05 3.09189e+04 -9.23719e+04 Temperature Pressure (bar) Constr. rmsd 3.02823e+02 -9.09788e+01 1.95264e-04 DD step 241554999 load imb.: force 22.3% Step Time Lambda 241555000 4831100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08635e+03 1.20919e+04 1.75932e+01 5.37815e+01 -8.97054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38981e+04 -1.51160e+04 -1.23470e+05 3.06688e+04 -9.28010e+04 Temperature Pressure (bar) Constr. rmsd 3.00373e+02 -3.84588e+01 1.91756e-04 DD step 241559999 load imb.: force 24.1% Step Time Lambda 241560000 4831200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04055e+03 1.18187e+04 2.05966e+01 6.09950e+01 -8.92062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38089e+04 -1.50558e+04 -1.23130e+05 3.02513e+04 -9.28790e+04 Temperature Pressure (bar) Constr. rmsd 2.96284e+02 9.65009e+00 1.88184e-04 DD step 241564999 load imb.: force 23.8% Step Time Lambda 241565000 4831300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18615e+03 1.18417e+04 2.35958e+01 6.52049e+01 -8.88983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41108e+04 -1.50601e+04 -1.22953e+05 3.12702e+04 -9.16824e+04 Temperature Pressure (bar) Constr. rmsd 3.06264e+02 3.19282e+01 2.05711e-04 DD step 241569999 load imb.: force 20.3% Step Time Lambda 241570000 4831400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03378e+03 1.16759e+04 1.28375e+01 6.93564e+01 -8.94254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32722e+04 -1.47649e+04 -1.22671e+05 3.07531e+04 -9.19175e+04 Temperature Pressure (bar) Constr. rmsd 3.01200e+02 -4.88848e+01 2.04891e-04 DD step 241574999 load imb.: force 21.8% Step Time Lambda 241575000 4831500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15986e+03 1.18879e+04 3.11443e+01 5.40509e+01 -8.89354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38039e+04 -1.52243e+04 -1.22831e+05 3.04604e+04 -9.23702e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 5.83544e+01 2.04500e-04 DD step 241579999 load imb.: force 22.2% Step Time Lambda 241580000 4831600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90090e+03 1.18942e+04 1.72347e+01 5.47517e+01 -8.93130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36940e+04 -1.50445e+04 -1.23184e+05 3.05014e+04 -9.26829e+04 Temperature Pressure (bar) Constr. rmsd 2.98734e+02 -7.07996e+01 1.93625e-04 DD step 241584999 load imb.: force 28.4% Step Time Lambda 241585000 4831700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00093e+03 1.18780e+04 1.73819e+01 4.93388e+01 -8.91090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38137e+04 -1.50296e+04 -1.23007e+05 3.06182e+04 -9.23884e+04 Temperature Pressure (bar) Constr. rmsd 2.99878e+02 -3.58492e+01 1.96875e-04 DD step 241589999 load imb.: force 21.7% Step Time Lambda 241590000 4831800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08215e+03 1.20600e+04 9.50873e+00 7.12605e+01 -8.90641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40284e+04 -1.50583e+04 -1.22928e+05 3.02144e+04 -9.27136e+04 Temperature Pressure (bar) Constr. rmsd 2.95923e+02 -1.22069e+01 1.99394e-04 DD step 241594999 load imb.: force 20.8% Step Time Lambda 241595000 4831900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06864e+03 1.18868e+04 9.09452e+00 6.60003e+01 -8.92516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40519e+04 -1.51116e+04 -1.23385e+05 3.02572e+04 -9.31273e+04 Temperature Pressure (bar) Constr. rmsd 2.96343e+02 5.16453e+01 1.96174e-04 DD step 241599999 load imb.: force 21.9% Step Time Lambda 241600000 4832000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24915e+03 1.19861e+04 2.14027e+01 6.14312e+01 -8.90300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47451e+04 -1.51643e+04 -1.23621e+05 3.04760e+04 -9.31452e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 5.62535e+01 1.89494e-04 DD step 241604999 load imb.: force 22.2% Step Time Lambda 241605000 4832100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96490e+03 1.19163e+04 1.10543e+01 7.49938e+01 -8.98206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40415e+04 -1.51292e+04 -1.24024e+05 3.01692e+04 -9.38550e+04 Temperature Pressure (bar) Constr. rmsd 2.95480e+02 -2.77596e+01 1.92608e-04 DD step 241609999 load imb.: force 22.6% Step Time Lambda 241610000 4832200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97202e+03 1.20454e+04 1.07678e+01 5.29594e+01 -8.94800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49889e+04 -1.51033e+04 -1.24491e+05 3.05298e+04 -9.39613e+04 Temperature Pressure (bar) Constr. rmsd 2.99012e+02 2.08516e+01 2.02961e-04 DD step 241614999 load imb.: force 24.0% Step Time Lambda 241615000 4832300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14747e+03 1.20794e+04 2.86029e+01 7.09187e+01 -8.92642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41333e+04 -1.50600e+04 -1.23131e+05 3.05613e+04 -9.25698e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 -1.19251e+02 2.09134e-04 DD step 241619999 load imb.: force 22.7% Step Time Lambda 241620000 4832400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21613e+03 1.19176e+04 1.70586e+01 7.60130e+01 -8.90929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40789e+04 -1.50397e+04 -1.22985e+05 3.04868e+04 -9.24979e+04 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 8.80031e+01 1.98510e-04 DD step 241624999 load imb.: force 23.4% Step Time Lambda 241625000 4832500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36230e+03 1.20106e+04 1.05780e+01 3.79821e+01 -8.94155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43879e+04 -1.50415e+04 -1.23423e+05 3.04886e+04 -9.29349e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 4.27764e+01 1.94953e-04 DD step 241629999 load imb.: force 22.2% Step Time Lambda 241630000 4832600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14065e+03 1.18387e+04 1.58463e+01 6.50464e+01 -8.95306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37532e+04 -1.50446e+04 -1.23268e+05 3.08615e+04 -9.24068e+04 Temperature Pressure (bar) Constr. rmsd 3.02260e+02 9.52848e+01 2.04708e-04 DD step 241634999 load imb.: force 23.5% Step Time Lambda 241635000 4832700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17160e+03 1.16900e+04 8.21319e+00 5.10879e+01 -8.97021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35303e+04 -1.49092e+04 -1.23221e+05 3.00486e+04 -9.31721e+04 Temperature Pressure (bar) Constr. rmsd 2.94299e+02 3.31841e+00 2.02766e-04 DD step 241639999 load imb.: force 19.5% Step Time Lambda 241640000 4832800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02081e+03 1.18775e+04 8.86409e+00 5.21748e+01 -9.00711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40518e+04 -1.50094e+04 -1.24173e+05 3.06561e+04 -9.35169e+04 Temperature Pressure (bar) Constr. rmsd 3.00249e+02 -8.69360e+01 2.01543e-04 DD step 241644999 load imb.: force 22.8% Step Time Lambda 241645000 4832900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92645e+03 1.20382e+04 1.29911e+01 6.75804e+01 -8.99071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42764e+04 -1.50131e+04 -1.24151e+05 3.08075e+04 -9.33438e+04 Temperature Pressure (bar) Constr. rmsd 3.01732e+02 1.34164e+02 2.00708e-04 DD step 241649999 load imb.: force 23.8% Step Time Lambda 241650000 4833000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15220e+03 1.18882e+04 9.37105e+00 5.59707e+01 -8.98065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40020e+04 -1.50492e+04 -1.23752e+05 3.06849e+04 -9.30672e+04 Temperature Pressure (bar) Constr. rmsd 3.00531e+02 4.82103e+01 1.98162e-04 DD step 241654999 load imb.: force 22.0% Step Time Lambda 241655000 4833100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00157e+03 1.18106e+04 1.71710e+01 4.55452e+01 -8.89666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41940e+04 -1.50887e+04 -1.23374e+05 3.05845e+04 -9.27898e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 5.74276e+01 1.93431e-04 DD step 241659999 load imb.: force 25.2% Step Time Lambda 241660000 4833200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86104e+03 1.19614e+04 2.35804e+01 6.80557e+01 -8.88399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40230e+04 -1.50342e+04 -1.22983e+05 3.05438e+04 -9.24393e+04 Temperature Pressure (bar) Constr. rmsd 2.99149e+02 2.21256e+01 1.93151e-04 DD step 241664999 load imb.: force 21.2% Step Time Lambda 241665000 4833300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99223e+03 1.18646e+04 1.47629e+01 6.40174e+01 -8.91657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36040e+04 -1.50240e+04 -1.22858e+05 3.08481e+04 -9.20101e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 -1.22985e+01 1.90640e-04 DD step 241669999 load imb.: force 27.7% Step Time Lambda 241670000 4833400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05215e+03 1.20604e+04 7.11714e+00 7.38896e+01 -8.89030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41401e+04 -1.52728e+04 -1.23122e+05 3.08247e+04 -9.22977e+04 Temperature Pressure (bar) Constr. rmsd 3.01900e+02 -1.74546e+01 1.96776e-04 DD step 241674999 load imb.: force 24.3% Step Time Lambda 241675000 4833500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02156e+03 1.18892e+04 1.54167e+01 5.66910e+01 -8.93945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38348e+04 -1.50564e+04 -1.23303e+05 3.05016e+04 -9.28013e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 2.26088e+01 1.88648e-04 DD step 241679999 load imb.: force 24.3% Step Time Lambda 241680000 4833600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30398e+03 1.19619e+04 2.28389e+01 7.23549e+01 -8.91879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40143e+04 -1.52240e+04 -1.23065e+05 3.07989e+04 -9.22662e+04 Temperature Pressure (bar) Constr. rmsd 3.01648e+02 1.61722e+01 1.84048e-04 DD step 241684999 load imb.: force 23.6% Step Time Lambda 241685000 4833700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90182e+03 1.17713e+04 1.06927e+01 7.41140e+01 -8.93156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35075e+04 -1.49357e+04 -1.23001e+05 3.03866e+04 -9.26142e+04 Temperature Pressure (bar) Constr. rmsd 2.97610e+02 -4.63070e+01 1.89116e-04 Writing checkpoint, step 241687785 at Thu Apr 9 15:54:43 2015 DD step 241689999 load imb.: force 22.2% Step Time Lambda 241690000 4833800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11825e+03 1.21288e+04 2.34642e+01 4.80805e+01 -8.93517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42007e+04 -1.53134e+04 -1.23547e+05 3.03472e+04 -9.32000e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 -5.72161e+01 2.03941e-04 DD step 241694999 load imb.: force 23.5% Step Time Lambda 241695000 4833900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14825e+03 1.20805e+04 1.78519e+01 5.53104e+01 -8.92674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44073e+04 -1.51083e+04 -1.23481e+05 3.06167e+04 -9.28645e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 -3.00225e+00 1.90339e-04 DD step 241699999 load imb.: force 26.6% Step Time Lambda 241700000 4834000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22735e+03 1.19436e+04 1.73168e+01 9.23398e+01 -8.90619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40713e+04 -1.51545e+04 -1.23007e+05 3.00962e+04 -9.29108e+04 Temperature Pressure (bar) Constr. rmsd 2.94766e+02 9.00165e+01 1.98016e-04 DD step 241704999 load imb.: force 22.2% Step Time Lambda 241705000 4834100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08784e+03 1.20635e+04 1.36884e+01 4.72233e+01 -8.94971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41299e+04 -1.50987e+04 -1.23513e+05 3.08924e+04 -9.26211e+04 Temperature Pressure (bar) Constr. rmsd 3.02563e+02 -3.31073e+00 1.99274e-04 DD step 241709999 load imb.: force 23.5% Step Time Lambda 241710000 4834200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02955e+03 1.20166e+04 1.83297e+01 9.21606e+01 -8.96483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39101e+04 -1.51228e+04 -1.23524e+05 3.08634e+04 -9.26610e+04 Temperature Pressure (bar) Constr. rmsd 3.02280e+02 -4.91379e+01 1.98623e-04 DD step 241714999 load imb.: force 21.9% Step Time Lambda 241715000 4834300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09747e+03 1.18126e+04 1.99315e+01 4.90569e+01 -8.92195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38796e+04 -1.50314e+04 -1.23151e+05 3.02039e+04 -9.29475e+04 Temperature Pressure (bar) Constr. rmsd 2.95820e+02 -1.50644e+02 1.82790e-04 DD step 241719999 load imb.: force 21.1% Step Time Lambda 241720000 4834400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11116e+03 1.20292e+04 2.33029e+01 6.41047e+01 -8.91819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40497e+04 -1.50823e+04 -1.23086e+05 3.09764e+04 -9.21098e+04 Temperature Pressure (bar) Constr. rmsd 3.03386e+02 -1.86058e+01 1.98958e-04 DD step 241724999 load imb.: force 27.7% Step Time Lambda 241725000 4834500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08530e+03 1.19785e+04 1.32911e+01 6.26772e+01 -8.89338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43828e+04 -1.51331e+04 -1.23310e+05 3.05641e+04 -9.27459e+04 Temperature Pressure (bar) Constr. rmsd 2.99348e+02 -6.90396e+01 1.97091e-04 DD step 241729999 load imb.: force 20.2% Step Time Lambda 241730000 4834600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11357e+03 1.17112e+04 7.67396e+00 4.25696e+01 -8.93830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41694e+04 -1.49950e+04 -1.23672e+05 3.02816e+04 -9.33908e+04 Temperature Pressure (bar) Constr. rmsd 2.96582e+02 7.85441e+01 2.03817e-04 DD step 241734999 load imb.: force 21.0% Step Time Lambda 241735000 4834700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10731e+03 1.19674e+04 1.43823e+01 6.28847e+01 -8.95796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37590e+04 -1.51372e+04 -1.23324e+05 3.08660e+04 -9.24578e+04 Temperature Pressure (bar) Constr. rmsd 3.02305e+02 1.16969e+02 1.98231e-04 DD step 241739999 load imb.: force 24.0% Step Time Lambda 241740000 4834800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03653e+03 1.16975e+04 9.16353e+00 4.15275e+01 -8.90312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39358e+04 -1.49115e+04 -1.23094e+05 3.09648e+04 -9.21290e+04 Temperature Pressure (bar) Constr. rmsd 3.03273e+02 1.59288e+01 2.15657e-04 DD step 241744999 load imb.: force 22.2% Step Time Lambda 241745000 4834900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06719e+03 1.18251e+04 1.70814e+01 6.02837e+01 -8.89894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41929e+04 -1.50030e+04 -1.23216e+05 3.07814e+04 -9.24343e+04 Temperature Pressure (bar) Constr. rmsd 3.01476e+02 -1.08386e+01 1.98275e-04 DD step 241749999 load imb.: force 25.4% Step Time Lambda 241750000 4835000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07039e+03 1.18624e+04 2.86882e+01 5.22979e+01 -8.96622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34767e+04 -1.50679e+04 -1.23193e+05 3.06586e+04 -9.25343e+04 Temperature Pressure (bar) Constr. rmsd 3.00274e+02 -1.04415e+02 1.90525e-04 DD step 241754999 load imb.: force 24.0% Step Time Lambda 241755000 4835100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99420e+03 1.18023e+04 1.14756e+01 5.06972e+01 -8.91183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31586e+04 -1.48441e+04 -1.22262e+05 3.10463e+04 -9.12162e+04 Temperature Pressure (bar) Constr. rmsd 3.04071e+02 4.59480e+01 2.04417e-04 DD step 241759999 load imb.: force 19.6% Step Time Lambda 241760000 4835200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07238e+03 1.17582e+04 2.91780e+01 5.29147e+01 -8.85418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37628e+04 -1.48471e+04 -1.22239e+05 3.08199e+04 -9.14191e+04 Temperature Pressure (bar) Constr. rmsd 3.01854e+02 3.98076e+00 1.87935e-04 DD step 241764999 load imb.: force 26.6% Step Time Lambda 241765000 4835300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08966e+03 1.19571e+04 1.97545e+01 6.63468e+01 -8.88188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46782e+04 -1.52691e+04 -1.23633e+05 3.03627e+04 -9.32705e+04 Temperature Pressure (bar) Constr. rmsd 2.97376e+02 7.63283e+01 1.92327e-04 DD step 241769999 load imb.: force 19.5% Step Time Lambda 241770000 4835400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89116e+03 1.17281e+04 2.99237e+01 6.93588e+01 -8.90383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41143e+04 -1.49350e+04 -1.23369e+05 3.13184e+04 -9.20506e+04 Temperature Pressure (bar) Constr. rmsd 3.06736e+02 1.00023e+02 2.00964e-04 DD step 241774999 load imb.: force 19.7% Step Time Lambda 241775000 4835500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21205e+03 1.18272e+04 1.26729e+01 6.83261e+01 -8.88784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33851e+04 -1.50431e+04 -1.22186e+05 3.03825e+04 -9.18039e+04 Temperature Pressure (bar) Constr. rmsd 2.97569e+02 1.10562e+02 1.81921e-04 DD step 241779999 load imb.: force 22.3% Step Time Lambda 241780000 4835600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85481e+03 1.16794e+04 1.76052e+01 5.01054e+01 -8.93726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40692e+04 -1.49404e+04 -1.23780e+05 3.10112e+04 -9.27690e+04 Temperature Pressure (bar) Constr. rmsd 3.03727e+02 -4.44800e+01 1.90330e-04 DD step 241784999 load imb.: force 21.1% Step Time Lambda 241785000 4835700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97526e+03 1.20926e+04 9.58085e+00 7.04459e+01 -8.95173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45133e+04 -1.50359e+04 -1.23919e+05 3.09914e+04 -9.29272e+04 Temperature Pressure (bar) Constr. rmsd 3.03533e+02 4.30586e+01 2.04494e-04 DD step 241789999 load imb.: force 21.1% Step Time Lambda 241790000 4835800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84644e+03 1.17256e+04 2.68812e+01 5.59131e+01 -8.91380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33568e+04 -1.49281e+04 -1.22768e+05 3.11353e+04 -9.16328e+04 Temperature Pressure (bar) Constr. rmsd 3.04943e+02 -6.79163e+00 2.03070e-04 DD step 241794999 load imb.: force 21.9% Step Time Lambda 241795000 4835900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03366e+03 1.18227e+04 1.26226e+01 7.18476e+01 -8.90002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.49736e+04 -1.23252e+05 3.09604e+04 -9.22917e+04 Temperature Pressure (bar) Constr. rmsd 3.03229e+02 -1.48468e+01 1.89794e-04 DD step 241799999 load imb.: force 23.7% Step Time Lambda 241800000 4836000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01548e+03 1.19688e+04 2.42365e+01 5.53424e+01 -8.90791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44526e+04 -1.50535e+04 -1.23521e+05 3.07421e+04 -9.27793e+04 Temperature Pressure (bar) Constr. rmsd 3.01092e+02 -1.39793e+02 2.02747e-04 DD step 241804999 load imb.: force 22.6% Step Time Lambda 241805000 4836100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95220e+03 1.18808e+04 1.88178e+01 4.69451e+01 -8.94088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40647e+04 -1.50378e+04 -1.23612e+05 3.05396e+04 -9.30729e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 -2.76818e+01 2.04854e-04 DD step 241809999 load imb.: force 20.2% Step Time Lambda 241810000 4836200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11991e+03 1.20372e+04 2.27676e+01 5.38030e+01 -8.89080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44747e+04 -1.50873e+04 -1.23236e+05 3.06992e+04 -9.25371e+04 Temperature Pressure (bar) Constr. rmsd 3.00672e+02 1.11218e+02 2.06445e-04 DD step 241814999 load imb.: force 24.4% Step Time Lambda 241815000 4836300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98632e+03 1.19696e+04 3.03373e+01 5.80888e+01 -8.95440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37270e+04 -1.49792e+04 -1.23206e+05 3.03481e+04 -9.28576e+04 Temperature Pressure (bar) Constr. rmsd 2.97233e+02 -1.24085e+02 1.97364e-04 DD step 241819999 load imb.: force 20.7% Step Time Lambda 241820000 4836400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18469e+03 1.18270e+04 1.41335e+01 6.05717e+01 -8.94626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35302e+04 -1.50123e+04 -1.22919e+05 3.07664e+04 -9.21523e+04 Temperature Pressure (bar) Constr. rmsd 3.01329e+02 -8.21716e+01 1.98436e-04 DD step 241824999 load imb.: force 22.4% Step Time Lambda 241825000 4836500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10611e+03 1.18718e+04 9.28104e+00 6.15640e+01 -8.95566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34225e+04 -1.49639e+04 -1.22894e+05 3.07280e+04 -9.21662e+04 Temperature Pressure (bar) Constr. rmsd 3.00953e+02 3.28506e+01 2.04001e-04 DD step 241829999 load imb.: force 22.5% Step Time Lambda 241830000 4836600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96274e+03 1.19057e+04 6.59512e+00 5.11774e+01 -8.91341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37869e+04 -1.50625e+04 -1.23057e+05 3.07701e+04 -9.22872e+04 Temperature Pressure (bar) Constr. rmsd 3.01365e+02 -7.40891e+01 1.96790e-04 DD step 241834999 load imb.: force 20.3% Step Time Lambda 241835000 4836700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08548e+03 1.19576e+04 1.38994e+01 3.17336e+01 -8.91849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40329e+04 -1.50979e+04 -1.23227e+05 3.09793e+04 -9.22477e+04 Temperature Pressure (bar) Constr. rmsd 3.03415e+02 -1.18762e+01 2.09265e-04 DD step 241839999 load imb.: force 23.1% Step Time Lambda 241840000 4836800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03273e+03 1.18709e+04 2.04666e+01 6.10477e+01 -8.93673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40061e+04 -1.50317e+04 -1.23420e+05 3.06151e+04 -9.28047e+04 Temperature Pressure (bar) Constr. rmsd 2.99848e+02 -3.79036e+01 1.94814e-04 DD step 241844999 load imb.: force 21.9% Step Time Lambda 241845000 4836900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13813e+03 1.19734e+04 1.36311e+01 6.00155e+01 -8.93082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34992e+04 -1.49328e+04 -1.22555e+05 3.04134e+04 -9.21417e+04 Temperature Pressure (bar) Constr. rmsd 2.97872e+02 -1.70758e+01 1.84727e-04 DD step 241849999 load imb.: force 23.0% Step Time Lambda 241850000 4837000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86628e+03 1.18133e+04 1.17440e+01 5.81303e+01 -8.97206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32618e+04 -1.49231e+04 -1.23156e+05 3.06284e+04 -9.25278e+04 Temperature Pressure (bar) Constr. rmsd 2.99978e+02 1.79587e+01 1.92829e-04 DD step 241854999 load imb.: force 24.3% Step Time Lambda 241855000 4837100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86772e+03 1.20348e+04 1.09454e+01 5.42646e+01 -8.89533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39538e+04 -1.48560e+04 -1.22795e+05 3.04080e+04 -9.23874e+04 Temperature Pressure (bar) Constr. rmsd 2.97819e+02 1.28091e+01 1.87703e-04 DD step 241859999 load imb.: force 24.0% Step Time Lambda 241860000 4837200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92971e+03 1.19408e+04 1.85589e+01 7.09032e+01 -8.89809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37183e+04 -1.50299e+04 -1.22769e+05 3.07518e+04 -9.20172e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 -2.92827e+01 2.01968e-04 DD step 241864999 load imb.: force 25.6% Step Time Lambda 241865000 4837300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92475e+03 1.20294e+04 8.76451e+00 5.26279e+01 -8.85856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38341e+04 -1.49378e+04 -1.22342e+05 3.02334e+04 -9.21086e+04 Temperature Pressure (bar) Constr. rmsd 2.96109e+02 -1.35176e+01 2.03981e-04 DD step 241869999 load imb.: force 19.4% Step Time Lambda 241870000 4837400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01314e+03 1.18459e+04 1.17820e+01 6.27999e+01 -8.91826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37165e+04 -1.49736e+04 -1.22939e+05 3.08938e+04 -9.20453e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 3.02936e+01 1.99200e-04 DD step 241874999 load imb.: force 22.3% Step Time Lambda 241875000 4837500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99159e+03 1.21742e+04 2.49527e+01 8.46577e+01 -8.93141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46921e+04 -1.51677e+04 -1.23898e+05 3.03278e+04 -9.35707e+04 Temperature Pressure (bar) Constr. rmsd 2.97034e+02 -6.48543e+00 1.98178e-04 DD step 241879999 load imb.: force 22.8% Step Time Lambda 241880000 4837600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15599e+03 1.18673e+04 2.36043e+01 4.37123e+01 -8.90996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38306e+04 -1.51102e+04 -1.22950e+05 3.12224e+04 -9.17272e+04 Temperature Pressure (bar) Constr. rmsd 3.05796e+02 -7.07678e+01 1.99211e-04 DD step 241884999 load imb.: force 22.5% Step Time Lambda 241885000 4837700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15455e+03 1.18458e+04 1.21561e+01 7.48944e+01 -8.92831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38099e+04 -1.50448e+04 -1.23050e+05 3.08096e+04 -9.22408e+04 Temperature Pressure (bar) Constr. rmsd 3.01753e+02 -6.48438e+01 1.91567e-04 DD step 241889999 load imb.: force 22.9% Step Time Lambda 241890000 4837800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11328e+03 1.20118e+04 2.55399e+01 6.91639e+01 -8.98000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40686e+04 -1.51460e+04 -1.23795e+05 3.07683e+04 -9.30265e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 -7.85490e+01 2.02540e-04 DD step 241894999 load imb.: force 21.1% Step Time Lambda 241895000 4837900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99139e+03 1.17889e+04 2.06051e+01 4.94113e+01 -8.89272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37032e+04 -1.48605e+04 -1.22641e+05 3.04345e+04 -9.22061e+04 Temperature Pressure (bar) Constr. rmsd 2.98079e+02 3.78744e+01 1.91312e-04 DD step 241899999 load imb.: force 20.9% Step Time Lambda 241900000 4838000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33538e+03 1.19012e+04 1.94752e+01 5.69213e+01 -8.96653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35823e+04 -1.51470e+04 -1.23082e+05 3.08005e+04 -9.22811e+04 Temperature Pressure (bar) Constr. rmsd 3.01663e+02 -5.34136e+01 2.01405e-04 DD step 241904999 load imb.: force 21.8% Step Time Lambda 241905000 4838100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21159e+03 1.19185e+04 2.58489e+01 4.77925e+01 -8.89213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40970e+04 -1.50512e+04 -1.22866e+05 3.08171e+04 -9.20486e+04 Temperature Pressure (bar) Constr. rmsd 3.01826e+02 -2.06474e+01 1.97357e-04 DD step 241909999 load imb.: force 22.7% Step Time Lambda 241910000 4838200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00249e+03 1.16931e+04 1.09596e+01 4.46020e+01 -8.90073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33793e+04 -1.48754e+04 -1.22511e+05 3.06581e+04 -9.18527e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 -3.78840e+01 1.93368e-04 DD step 241914999 load imb.: force 23.2% Step Time Lambda 241915000 4838300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90400e+03 1.19590e+04 1.38554e+01 6.47835e+01 -8.91992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40999e+04 -1.50624e+04 -1.23420e+05 3.07324e+04 -9.26875e+04 Temperature Pressure (bar) Constr. rmsd 3.00996e+02 -1.06079e+02 2.00178e-04 DD step 241919999 load imb.: force 25.7% Step Time Lambda 241920000 4838400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14417e+03 1.20489e+04 1.24911e+01 4.71289e+01 -8.90508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41901e+04 -1.51623e+04 -1.23150e+05 3.06173e+04 -9.25331e+04 Temperature Pressure (bar) Constr. rmsd 2.99870e+02 2.53187e+01 1.93864e-04 DD step 241924999 load imb.: force 22.7% Step Time Lambda 241925000 4838500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11169e+03 1.18211e+04 2.57509e+01 4.98517e+01 -8.90218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41753e+04 -1.50126e+04 -1.23201e+05 3.06048e+04 -9.25965e+04 Temperature Pressure (bar) Constr. rmsd 2.99746e+02 -6.30482e+01 2.00277e-04 DD step 241929999 load imb.: force 21.8% Step Time Lambda 241930000 4838600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08391e+03 1.19456e+04 3.58585e+01 5.29415e+01 -8.89270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40566e+04 -1.50526e+04 -1.22918e+05 3.06996e+04 -9.22183e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 1.05775e+02 1.99520e-04 DD step 241934999 load imb.: force 27.4% Step Time Lambda 241935000 4838700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94035e+03 1.20395e+04 1.43295e+01 5.42727e+01 -8.94106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38068e+04 -1.50186e+04 -1.23188e+05 3.03078e+04 -9.28798e+04 Temperature Pressure (bar) Constr. rmsd 2.96838e+02 7.89893e+00 1.94385e-04 DD step 241939999 load imb.: force 22.2% Step Time Lambda 241940000 4838800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01242e+03 1.18938e+04 2.18472e+01 3.85598e+01 -8.97127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45795e+04 -1.50118e+04 -1.24337e+05 3.05510e+04 -9.37864e+04 Temperature Pressure (bar) Constr. rmsd 2.99220e+02 5.12698e+01 1.86596e-04 DD step 241944999 load imb.: force 24.3% Step Time Lambda 241945000 4838900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09748e+03 1.21781e+04 2.09006e+01 5.75614e+01 -8.87649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45703e+04 -1.52019e+04 -1.23183e+05 3.12000e+04 -9.19831e+04 Temperature Pressure (bar) Constr. rmsd 3.05576e+02 5.34006e+01 2.01526e-04 DD step 241949999 load imb.: force 25.8% Step Time Lambda 241950000 4839000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99456e+03 1.20050e+04 2.03198e+01 4.70756e+01 -8.90887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39661e+04 -1.51086e+04 -1.23096e+05 2.99432e+04 -9.31532e+04 Temperature Pressure (bar) Constr. rmsd 2.93267e+02 1.17216e+01 1.90774e-04 DD step 241954999 load imb.: force 23.0% Step Time Lambda 241955000 4839100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08055e+03 1.19032e+04 2.26081e+01 6.23164e+01 -8.87970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38302e+04 -1.50500e+04 -1.22609e+05 3.06757e+04 -9.19328e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 9.19810e+01 2.08148e-04 DD step 241959999 load imb.: force 22.2% Step Time Lambda 241960000 4839200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05818e+03 1.20019e+04 1.22725e+01 5.95245e+01 -8.97185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44198e+04 -1.51279e+04 -1.24134e+05 3.04026e+04 -9.37317e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 -7.58177e+01 1.97082e-04 DD step 241964999 load imb.: force 22.5% Step Time Lambda 241965000 4839300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10422e+03 1.16387e+04 2.57668e+01 6.20248e+01 -8.96329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39067e+04 -1.50398e+04 -1.23749e+05 3.08222e+04 -9.29265e+04 Temperature Pressure (bar) Constr. rmsd 3.01876e+02 -4.44828e+01 1.95448e-04 DD step 241969999 load imb.: force 21.9% Step Time Lambda 241970000 4839400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85290e+03 1.18261e+04 1.38712e+01 4.02238e+01 -8.88037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38476e+04 -1.50371e+04 -1.22955e+05 3.05638e+04 -9.23914e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 -5.69849e+01 1.92105e-04 DD step 241974999 load imb.: force 23.8% Step Time Lambda 241975000 4839500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11519e+03 1.18110e+04 1.18485e+01 6.04633e+01 -8.94598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39455e+04 -1.51268e+04 -1.23534e+05 3.07303e+04 -9.28032e+04 Temperature Pressure (bar) Constr. rmsd 3.00976e+02 -6.60123e+00 1.94222e-04 DD step 241979999 load imb.: force 25.9% Step Time Lambda 241980000 4839600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13266e+03 1.18526e+04 1.82491e+01 6.22149e+01 -8.91598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38172e+04 -1.51324e+04 -1.23044e+05 3.09327e+04 -9.21110e+04 Temperature Pressure (bar) Constr. rmsd 3.02958e+02 -5.43219e+01 1.97706e-04 DD step 241984999 load imb.: force 24.6% Step Time Lambda 241985000 4839700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83949e+03 1.18553e+04 1.12542e+01 4.24189e+01 -9.00433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33547e+04 -1.48690e+04 -1.23519e+05 3.04392e+04 -9.30793e+04 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 -5.44854e+01 1.94368e-04 DD step 241989999 load imb.: force 24.0% Step Time Lambda 241990000 4839800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99052e+03 1.19545e+04 1.80691e+01 8.59107e+01 -8.94890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38540e+04 -1.49565e+04 -1.23251e+05 3.07141e+04 -9.25364e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 2.40713e+01 2.11587e-04 DD step 241994999 load imb.: force 25.5% Step Time Lambda 241995000 4839900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15484e+03 1.19491e+04 1.39463e+01 5.08605e+01 -8.93382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42459e+04 -1.50311e+04 -1.23446e+05 3.10187e+04 -9.24278e+04 Temperature Pressure (bar) Constr. rmsd 3.03800e+02 -2.23604e+01 1.98724e-04 DD step 241999999 load imb.: force 25.6% Step Time Lambda 242000000 4840000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95424e+03 1.19180e+04 1.02016e+01 5.61974e+01 -8.90678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40569e+04 -1.49814e+04 -1.23167e+05 3.02126e+04 -9.29549e+04 Temperature Pressure (bar) Constr. rmsd 2.95905e+02 -3.52649e+01 1.96325e-04 DD step 242004999 load imb.: force 23.9% Step Time Lambda 242005000 4840100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11838e+03 1.16555e+04 2.03832e+01 7.21297e+01 -8.99373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37075e+04 -1.50034e+04 -1.23782e+05 2.99432e+04 -9.38386e+04 Temperature Pressure (bar) Constr. rmsd 2.93267e+02 4.96618e+01 1.91328e-04 DD step 242009999 load imb.: force 23.3% Step Time Lambda 242010000 4840200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02960e+03 1.16352e+04 2.84635e+01 5.08354e+01 -8.92192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32666e+04 -1.49415e+04 -1.22683e+05 3.04230e+04 -9.22602e+04 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 -4.33777e+01 1.97917e-04 DD step 242014999 load imb.: force 21.8% Step Time Lambda 242015000 4840300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94192e+03 1.18245e+04 3.53011e+01 3.71584e+01 -8.88678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42370e+04 -1.50349e+04 -1.23301e+05 3.06851e+04 -9.26158e+04 Temperature Pressure (bar) Constr. rmsd 3.00533e+02 -4.16515e+01 1.98630e-04 DD step 242019999 load imb.: force 22.1% Step Time Lambda 242020000 4840400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04553e+03 1.15933e+04 1.71250e+01 5.65906e+01 -8.95950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39509e+04 -1.49537e+04 -1.23787e+05 3.01387e+04 -9.36484e+04 Temperature Pressure (bar) Constr. rmsd 2.95182e+02 8.86710e+01 1.94934e-04 DD step 242024999 load imb.: force 23.6% Step Time Lambda 242025000 4840500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19312e+03 1.16653e+04 2.67111e+01 6.96267e+01 -8.92473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36250e+04 -1.50233e+04 -1.22941e+05 3.06793e+04 -9.22615e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 -3.01994e+01 2.03708e-04 DD step 242029999 load imb.: force 22.5% Step Time Lambda 242030000 4840600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11180e+03 1.16504e+04 1.80999e+01 7.02220e+01 -8.88349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37553e+04 -1.49288e+04 -1.22668e+05 3.06701e+04 -9.19984e+04 Temperature Pressure (bar) Constr. rmsd 3.00386e+02 7.89787e+01 1.88108e-04 DD step 242034999 load imb.: force 25.5% Step Time Lambda 242035000 4840700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17381e+03 1.18970e+04 2.33446e+01 3.33496e+01 -8.94281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37377e+04 -1.50498e+04 -1.23088e+05 3.03089e+04 -9.27792e+04 Temperature Pressure (bar) Constr. rmsd 2.96849e+02 1.28630e+01 1.92906e-04 DD step 242039999 load imb.: force 24.0% Step Time Lambda 242040000 4840800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13587e+03 1.18009e+04 2.25225e+01 5.02568e+01 -8.95229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36093e+04 -1.50147e+04 -1.23137e+05 3.05554e+04 -9.25819e+04 Temperature Pressure (bar) Constr. rmsd 2.99263e+02 2.74529e+01 1.90289e-04 DD step 242044999 load imb.: force 25.5% Step Time Lambda 242045000 4840900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06811e+03 1.21628e+04 1.84400e+01 3.99736e+01 -8.97111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40968e+04 -1.51808e+04 -1.23699e+05 3.04715e+04 -9.32278e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 -6.51663e+01 1.96090e-04 DD step 242049999 load imb.: force 24.0% Step Time Lambda 242050000 4841000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79623e+03 1.18614e+04 2.56212e+01 5.25754e+01 -8.92317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42387e+04 -1.48654e+04 -1.23600e+05 3.05754e+04 -9.30245e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 9.42169e+01 1.97635e-04 DD step 242054999 load imb.: force 23.4% Step Time Lambda 242055000 4841100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98005e+03 1.18198e+04 3.66105e+01 5.97910e+01 -8.88581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40059e+04 -1.51303e+04 -1.23098e+05 3.06842e+04 -9.24139e+04 Temperature Pressure (bar) Constr. rmsd 3.00525e+02 6.55844e+01 1.99330e-04 DD step 242059999 load imb.: force 20.8% Step Time Lambda 242060000 4841200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27719e+03 1.18354e+04 1.35008e+01 6.40608e+01 -8.91526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41647e+04 -1.51594e+04 -1.23287e+05 3.07229e+04 -9.25637e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 3.85728e+00 1.93525e-04 DD step 242064999 load imb.: force 21.6% Step Time Lambda 242065000 4841300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96048e+03 1.16471e+04 1.78440e+01 4.50299e+01 -8.90422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37212e+04 -1.48719e+04 -1.22965e+05 3.08211e+04 -9.21437e+04 Temperature Pressure (bar) Constr. rmsd 3.01865e+02 5.02700e+01 2.00702e-04 DD step 242069999 load imb.: force 22.9% Step Time Lambda 242070000 4841400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03776e+03 1.19674e+04 1.82204e+01 5.37637e+01 -8.88247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44612e+04 -1.52027e+04 -1.23412e+05 3.06688e+04 -9.27427e+04 Temperature Pressure (bar) Constr. rmsd 3.00374e+02 -2.86148e+01 2.00945e-04 DD step 242074999 load imb.: force 20.4% Step Time Lambda 242075000 4841500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94640e+03 1.18442e+04 2.62716e+01 5.53264e+01 -8.89042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44595e+04 -1.50648e+04 -1.23556e+05 3.10143e+04 -9.25420e+04 Temperature Pressure (bar) Constr. rmsd 3.03758e+02 8.15209e+01 2.00493e-04 DD step 242079999 load imb.: force 23.8% Step Time Lambda 242080000 4841600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91636e+03 1.18115e+04 1.49716e+01 4.67133e+01 -8.91385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35350e+04 -1.49715e+04 -1.22856e+05 3.07817e+04 -9.20739e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 -2.95707e+01 2.02177e-04 DD step 242084999 load imb.: force 25.0% Step Time Lambda 242085000 4841700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98830e+03 1.18208e+04 1.67190e+01 5.84827e+01 -8.89099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35384e+04 -1.50570e+04 -1.22621e+05 3.08468e+04 -9.17742e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 -4.15814e+01 1.98765e-04 DD step 242089999 load imb.: force 21.5% Step Time Lambda 242090000 4841800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18436e+03 1.19797e+04 7.95875e+00 5.28650e+01 -8.86868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41828e+04 -1.51184e+04 -1.22763e+05 3.09698e+04 -9.17934e+04 Temperature Pressure (bar) Constr. rmsd 3.03322e+02 7.54835e+00 2.03384e-04 DD step 242094999 load imb.: force 21.1% Step Time Lambda 242095000 4841900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07320e+03 1.19634e+04 2.84868e+01 7.13160e+01 -8.91146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46550e+04 -1.51673e+04 -1.23800e+05 3.09525e+04 -9.28480e+04 Temperature Pressure (bar) Constr. rmsd 3.03152e+02 7.10607e+01 2.03354e-04 DD step 242099999 load imb.: force 21.6% Step Time Lambda 242100000 4842000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97559e+03 1.21818e+04 1.22611e+01 4.93762e+01 -8.93376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40947e+04 -1.50818e+04 -1.23295e+05 3.02589e+04 -9.30362e+04 Temperature Pressure (bar) Constr. rmsd 2.96359e+02 -3.98595e+01 1.97413e-04 DD step 242104999 load imb.: force 21.5% Step Time Lambda 242105000 4842100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90376e+03 1.18481e+04 1.47320e+01 6.24795e+01 -8.92017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38273e+04 -1.50540e+04 -1.23254e+05 3.05365e+04 -9.27173e+04 Temperature Pressure (bar) Constr. rmsd 2.99078e+02 2.09911e+01 1.86036e-04 DD step 242109999 load imb.: force 19.7% Step Time Lambda 242110000 4842200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15269e+03 1.19503e+04 8.76405e+00 5.54280e+01 -8.86937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39494e+04 -1.49288e+04 -1.22405e+05 3.05720e+04 -9.18328e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 1.18377e+01 2.04007e-04 DD step 242114999 load imb.: force 23.2% Step Time Lambda 242115000 4842300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03339e+03 1.18877e+04 2.00177e+01 5.10239e+01 -8.90224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42101e+04 -1.50461e+04 -1.23286e+05 3.06474e+04 -9.26391e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 -3.32955e+00 1.88804e-04 DD step 242119999 load imb.: force 21.1% Step Time Lambda 242120000 4842400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25272e+03 1.20964e+04 9.69321e+00 6.72801e+01 -8.88107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43539e+04 -1.52108e+04 -1.22949e+05 3.07659e+04 -9.21833e+04 Temperature Pressure (bar) Constr. rmsd 3.01325e+02 2.23385e+01 2.02423e-04 DD step 242124999 load imb.: force 20.9% Step Time Lambda 242125000 4842500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91021e+03 1.19257e+04 1.01843e+01 7.86779e+01 -8.92732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38784e+04 -1.49836e+04 -1.23211e+05 3.00138e+04 -9.31967e+04 Temperature Pressure (bar) Constr. rmsd 2.93959e+02 1.13720e+02 1.92157e-04 DD step 242129999 load imb.: force 24.0% Step Time Lambda 242130000 4842600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00085e+03 1.20612e+04 1.66629e+01 7.06878e+01 -8.93991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46666e+04 -1.51231e+04 -1.24039e+05 3.03720e+04 -9.36673e+04 Temperature Pressure (bar) Constr. rmsd 2.97467e+02 3.76972e+01 1.95170e-04 DD step 242134999 load imb.: force 23.9% Step Time Lambda 242135000 4842700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98450e+03 1.19186e+04 1.35337e+01 4.46034e+01 -8.95235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39009e+04 -1.50782e+04 -1.23541e+05 3.07608e+04 -9.27805e+04 Temperature Pressure (bar) Constr. rmsd 3.01275e+02 6.54111e+01 2.01832e-04 DD step 242139999 load imb.: force 24.4% Step Time Lambda 242140000 4842800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25446e+03 1.19543e+04 1.23369e+01 4.89738e+01 -8.96548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41925e+04 -1.50962e+04 -1.23673e+05 3.05314e+04 -9.31420e+04 Temperature Pressure (bar) Constr. rmsd 2.99028e+02 1.38239e+02 2.02147e-04 DD step 242144999 load imb.: force 26.9% Step Time Lambda 242145000 4842900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96318e+03 1.19614e+04 1.19740e+01 6.62554e+01 -8.89919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38961e+04 -1.50325e+04 -1.22918e+05 3.09128e+04 -9.20049e+04 Temperature Pressure (bar) Constr. rmsd 3.02764e+02 3.20369e+01 1.93430e-04 DD step 242149999 load imb.: force 26.2% Step Time Lambda 242150000 4843000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12782e+03 1.18133e+04 1.34866e+01 5.06104e+01 -8.89916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41287e+04 -1.50114e+04 -1.23126e+05 3.05341e+04 -9.25924e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 1.24695e+02 1.85095e-04 Writing checkpoint, step 242152850 at Thu Apr 9 16:09:43 2015 DD step 242154999 load imb.: force 23.2% Step Time Lambda 242155000 4843100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12934e+03 1.18132e+04 1.68056e+01 5.24964e+01 -8.95064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47872e+04 -1.51440e+04 -1.24426e+05 3.03761e+04 -9.40496e+04 Temperature Pressure (bar) Constr. rmsd 2.97507e+02 -3.27270e+01 2.03487e-04 DD step 242159999 load imb.: force 19.7% Step Time Lambda 242160000 4843200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03377e+03 1.16356e+04 2.82635e+01 4.23402e+01 -8.92967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33817e+04 -1.47314e+04 -1.22670e+05 3.03978e+04 -9.22721e+04 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 -5.20977e+01 1.92292e-04 DD step 242164999 load imb.: force 22.7% Step Time Lambda 242165000 4843300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92702e+03 1.17808e+04 1.19512e+01 6.49888e+01 -8.92141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42278e+04 -1.50386e+04 -1.23696e+05 3.06648e+04 -9.30309e+04 Temperature Pressure (bar) Constr. rmsd 3.00334e+02 -3.20336e+01 1.98595e-04 DD step 242169999 load imb.: force 24.6% Step Time Lambda 242170000 4843400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16553e+03 1.18219e+04 2.11754e+01 6.22014e+01 -8.94226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42952e+04 -1.50326e+04 -1.23679e+05 3.06941e+04 -9.29853e+04 Temperature Pressure (bar) Constr. rmsd 3.00622e+02 1.69698e+01 1.99270e-04 DD step 242174999 load imb.: force 21.4% Step Time Lambda 242175000 4843500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06344e+03 1.19501e+04 1.90432e+01 3.99268e+01 -8.94885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40462e+04 -1.49767e+04 -1.23439e+05 3.02299e+04 -9.32090e+04 Temperature Pressure (bar) Constr. rmsd 2.96075e+02 -4.41053e+01 1.86281e-04 DD step 242179999 load imb.: force 22.8% Step Time Lambda 242180000 4843600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06159e+03 1.18702e+04 1.24757e+01 5.24872e+01 -8.93625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37397e+04 -1.49891e+04 -1.23095e+05 3.00607e+04 -9.30339e+04 Temperature Pressure (bar) Constr. rmsd 2.94418e+02 -1.07345e+01 1.95078e-04 DD step 242184999 load imb.: force 23.3% Step Time Lambda 242185000 4843700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20247e+03 1.16884e+04 1.34327e+01 6.42044e+01 -8.96090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36134e+04 -1.49691e+04 -1.23223e+05 3.04972e+04 -9.27258e+04 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 8.80640e+01 2.04363e-04 DD step 242189999 load imb.: force 21.6% Step Time Lambda 242190000 4843800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93856e+03 1.20511e+04 2.43813e+01 7.40350e+01 -8.94347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44520e+04 -1.51080e+04 -1.23907e+05 3.04014e+04 -9.35052e+04 Temperature Pressure (bar) Constr. rmsd 2.97755e+02 1.68948e+01 1.84982e-04 DD step 242194999 load imb.: force 26.1% Step Time Lambda 242195000 4843900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14395e+03 1.20472e+04 1.77177e+01 8.18139e+01 -8.94543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45109e+04 -1.51885e+04 -1.23863e+05 3.12398e+04 -9.26232e+04 Temperature Pressure (bar) Constr. rmsd 3.05966e+02 1.93689e+01 1.93827e-04 DD step 242199999 load imb.: force 22.9% Step Time Lambda 242200000 4844000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88588e+03 1.21251e+04 1.72772e+01 6.12737e+01 -8.88130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45816e+04 -1.51985e+04 -1.23504e+05 3.08262e+04 -9.26773e+04 Temperature Pressure (bar) Constr. rmsd 3.01916e+02 -3.24064e+01 1.84282e-04 DD step 242204999 load imb.: force 26.2% Step Time Lambda 242205000 4844100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93348e+03 1.19209e+04 8.74854e+00 4.10511e+01 -8.90964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40764e+04 -1.50005e+04 -1.23269e+05 3.04095e+04 -9.28596e+04 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 -3.61212e+01 2.11652e-04 DD step 242209999 load imb.: force 24.6% Step Time Lambda 242210000 4844200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09014e+03 1.19582e+04 1.15263e+01 7.89858e+01 -8.91886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41644e+04 -1.49959e+04 -1.23210e+05 3.03114e+04 -9.28988e+04 Temperature Pressure (bar) Constr. rmsd 2.96873e+02 -1.72214e+01 1.79253e-04 DD step 242214999 load imb.: force 20.1% Step Time Lambda 242215000 4844300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07071e+03 1.18259e+04 1.06696e+01 5.53209e+01 -8.89651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43198e+04 -1.51017e+04 -1.23424e+05 3.04332e+04 -9.29908e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 5.78549e+01 2.02955e-04 DD step 242219999 load imb.: force 23.5% Step Time Lambda 242220000 4844400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23814e+03 1.18387e+04 8.71802e+00 5.77432e+01 -8.98179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40234e+04 -1.51330e+04 -1.23831e+05 3.04905e+04 -9.33406e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 -4.73485e+01 1.98394e-04 DD step 242224999 load imb.: force 23.0% Step Time Lambda 242225000 4844500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98705e+03 1.19638e+04 9.80777e+00 5.55199e+01 -8.92219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37036e+04 -1.51558e+04 -1.23065e+05 3.06667e+04 -9.23985e+04 Temperature Pressure (bar) Constr. rmsd 3.00353e+02 3.64932e+00 1.97733e-04 DD step 242229999 load imb.: force 23.1% Step Time Lambda 242230000 4844600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23210e+03 1.18008e+04 2.21126e+01 6.21930e+01 -8.96542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40008e+04 -1.49442e+04 -1.23482e+05 3.11179e+04 -9.23641e+04 Temperature Pressure (bar) Constr. rmsd 3.04772e+02 2.05412e+01 1.92279e-04 DD step 242234999 load imb.: force 25.9% Step Time Lambda 242235000 4844700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86476e+03 1.20161e+04 1.10721e+01 4.77750e+01 -8.85286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42102e+04 -1.50004e+04 -1.22799e+05 3.06240e+04 -9.21754e+04 Temperature Pressure (bar) Constr. rmsd 2.99935e+02 -3.63105e+01 1.86171e-04 DD step 242239999 load imb.: force 20.7% Step Time Lambda 242240000 4844800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03600e+03 1.16361e+04 1.82177e+01 6.16694e+01 -8.89424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35696e+04 -1.49529e+04 -1.22713e+05 3.08740e+04 -9.18390e+04 Temperature Pressure (bar) Constr. rmsd 3.02383e+02 1.94790e+01 2.01271e-04 DD step 242244999 load imb.: force 23.4% Step Time Lambda 242245000 4844900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07002e+03 1.18066e+04 1.12616e+01 7.19355e+01 -9.00245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32670e+04 -1.49188e+04 -1.23250e+05 3.07016e+04 -9.25488e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 -3.51351e+01 2.13744e-04 DD step 242249999 load imb.: force 25.0% Step Time Lambda 242250000 4845000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96053e+03 1.18360e+04 2.62111e+01 6.38680e+01 -8.91636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35553e+04 -1.48968e+04 -1.22729e+05 3.06275e+04 -9.21015e+04 Temperature Pressure (bar) Constr. rmsd 2.99969e+02 2.21763e+01 2.05760e-04 DD step 242254999 load imb.: force 19.7% Step Time Lambda 242255000 4845100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15704e+03 1.18028e+04 2.10672e+01 5.46715e+01 -8.89104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39726e+04 -1.49973e+04 -1.22845e+05 3.06081e+04 -9.22366e+04 Temperature Pressure (bar) Constr. rmsd 2.99779e+02 -2.74591e+00 1.88450e-04 DD step 242259999 load imb.: force 23.5% Step Time Lambda 242260000 4845200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02217e+03 1.17284e+04 1.80560e+01 6.61104e+01 -8.82502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42053e+04 -1.50256e+04 -1.22646e+05 3.07642e+04 -9.18822e+04 Temperature Pressure (bar) Constr. rmsd 3.01308e+02 1.07368e+02 1.98678e-04 DD step 242264999 load imb.: force 23.3% Step Time Lambda 242265000 4845300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94330e+03 1.19908e+04 2.67515e+01 3.76016e+01 -8.88893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41614e+04 -1.49087e+04 -1.22961e+05 3.10554e+04 -9.19055e+04 Temperature Pressure (bar) Constr. rmsd 3.04160e+02 1.41686e+02 2.04846e-04 DD step 242269999 load imb.: force 23.3% Step Time Lambda 242270000 4845400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85502e+03 1.20117e+04 1.54025e+01 7.64496e+01 -8.89504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40446e+04 -1.50537e+04 -1.23090e+05 3.10268e+04 -9.20634e+04 Temperature Pressure (bar) Constr. rmsd 3.03880e+02 -7.68942e+01 2.10903e-04 DD step 242274999 load imb.: force 22.5% Step Time Lambda 242275000 4845500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75928e+03 1.15808e+04 2.34591e+01 6.47618e+01 -8.92681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27680e+04 -1.47847e+04 -1.22392e+05 3.07934e+04 -9.15991e+04 Temperature Pressure (bar) Constr. rmsd 3.01594e+02 -9.13459e+01 2.02437e-04 DD step 242279999 load imb.: force 20.5% Step Time Lambda 242280000 4845600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09058e+03 1.17304e+04 1.68303e+01 4.30247e+01 -8.97116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34226e+04 -1.48385e+04 -1.23092e+05 3.06093e+04 -9.24827e+04 Temperature Pressure (bar) Constr. rmsd 2.99790e+02 -2.65571e+00 1.97814e-04 DD step 242284999 load imb.: force 26.7% Step Time Lambda 242285000 4845700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30722e+03 1.18326e+04 1.32759e+01 6.16184e+01 -8.91333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39950e+04 -1.50899e+04 -1.23004e+05 3.06260e+04 -9.23775e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 3.34308e+01 1.95424e-04 DD step 242289999 load imb.: force 23.3% Step Time Lambda 242290000 4845800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98585e+03 1.18187e+04 1.91001e+01 6.50698e+01 -8.92608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35407e+04 -1.48737e+04 -1.22786e+05 3.05587e+04 -9.22277e+04 Temperature Pressure (bar) Constr. rmsd 2.99296e+02 -5.52683e+01 1.94353e-04 DD step 242294999 load imb.: force 25.1% Step Time Lambda 242295000 4845900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97971e+03 1.18474e+04 1.33221e+01 9.59977e+01 -8.89874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42592e+04 -1.50316e+04 -1.23342e+05 3.08304e+04 -9.25113e+04 Temperature Pressure (bar) Constr. rmsd 3.01956e+02 1.54853e+01 1.94842e-04 DD step 242299999 load imb.: force 21.5% Step Time Lambda 242300000 4846000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10709e+03 1.17682e+04 2.10748e+01 6.68520e+01 -8.92432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43308e+04 -1.50992e+04 -1.23710e+05 3.08046e+04 -9.29055e+04 Temperature Pressure (bar) Constr. rmsd 3.01703e+02 5.32607e+01 1.95322e-04 DD step 242304999 load imb.: force 26.0% Step Time Lambda 242305000 4846100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03766e+03 1.18518e+04 1.84338e+01 6.93897e+01 -8.92177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40510e+04 -1.49936e+04 -1.23285e+05 3.06848e+04 -9.26002e+04 Temperature Pressure (bar) Constr. rmsd 3.00530e+02 5.03392e+01 2.01023e-04 DD step 242309999 load imb.: force 20.4% Step Time Lambda 242310000 4846200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11113e+03 1.19385e+04 1.84792e+01 5.28263e+01 -8.95189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38051e+04 -1.51354e+04 -1.23338e+05 3.09664e+04 -9.23721e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 -4.54913e+01 1.97318e-04 DD step 242314999 load imb.: force 20.4% Step Time Lambda 242315000 4846300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07049e+03 1.21739e+04 1.85522e+01 6.30067e+01 -8.90189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44947e+04 -1.52691e+04 -1.23457e+05 3.11497e+04 -9.23072e+04 Temperature Pressure (bar) Constr. rmsd 3.05083e+02 1.25323e+02 2.01935e-04 DD step 242319999 load imb.: force 27.4% Step Time Lambda 242320000 4846400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11987e+03 1.19013e+04 1.52659e+01 7.55208e+01 -8.88998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38408e+04 -1.49985e+04 -1.22627e+05 3.06604e+04 -9.19667e+04 Temperature Pressure (bar) Constr. rmsd 3.00291e+02 1.16154e+01 1.95341e-04 DD step 242324999 load imb.: force 25.8% Step Time Lambda 242325000 4846500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97223e+03 1.19463e+04 2.04314e+01 5.83028e+01 -8.89158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41140e+04 -1.50428e+04 -1.23075e+05 3.09754e+04 -9.20999e+04 Temperature Pressure (bar) Constr. rmsd 3.03377e+02 -1.25853e+02 1.91393e-04 DD step 242329999 load imb.: force 24.9% Step Time Lambda 242330000 4846600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84654e+03 1.19224e+04 1.80365e+01 5.94538e+01 -8.95841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41923e+04 -1.49359e+04 -1.23866e+05 3.08167e+04 -9.30491e+04 Temperature Pressure (bar) Constr. rmsd 3.01822e+02 -1.30070e+02 2.21112e-04 DD step 242334999 load imb.: force 20.6% Step Time Lambda 242335000 4846700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03457e+03 1.18132e+04 9.50706e+00 5.98016e+01 -8.88153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38676e+04 -1.50322e+04 -1.22798e+05 3.06788e+04 -9.21192e+04 Temperature Pressure (bar) Constr. rmsd 3.00472e+02 3.03066e+01 1.96819e-04 DD step 242339999 load imb.: force 23.9% Step Time Lambda 242340000 4846800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83257e+03 1.17171e+04 1.22481e+01 5.53468e+01 -8.93753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34324e+04 -1.47164e+04 -1.22907e+05 3.08721e+04 -9.20347e+04 Temperature Pressure (bar) Constr. rmsd 3.02365e+02 -4.33813e+01 1.93044e-04 DD step 242344999 load imb.: force 24.7% Step Time Lambda 242345000 4846900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20640e+03 1.19743e+04 2.28063e+01 8.00381e+01 -8.93152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40269e+04 -1.50858e+04 -1.23144e+05 3.05560e+04 -9.25884e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 6.64172e+00 2.00361e-04 DD step 242349999 load imb.: force 20.9% Step Time Lambda 242350000 4847000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07432e+03 1.18766e+04 2.63128e+01 8.11333e+01 -8.92482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38915e+04 -1.51064e+04 -1.23188e+05 3.07519e+04 -9.24358e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 -6.25500e+01 1.94198e-04 DD step 242354999 load imb.: force 22.9% Step Time Lambda 242355000 4847100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97341e+03 1.17455e+04 1.65487e+01 6.14677e+01 -8.91544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35831e+04 -1.48603e+04 -1.22801e+05 3.03971e+04 -9.24038e+04 Temperature Pressure (bar) Constr. rmsd 2.97713e+02 4.46119e+00 1.93957e-04 DD step 242359999 load imb.: force 25.3% Step Time Lambda 242360000 4847200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12174e+03 1.19917e+04 1.89285e+01 4.41663e+01 -8.95077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37868e+04 -1.50988e+04 -1.23217e+05 3.05549e+04 -9.26618e+04 Temperature Pressure (bar) Constr. rmsd 2.99258e+02 -9.64874e+01 1.84327e-04 DD step 242364999 load imb.: force 21.8% Step Time Lambda 242365000 4847300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19032e+03 1.18110e+04 2.11155e+01 7.34855e+01 -8.84622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43170e+04 -1.50966e+04 -1.22780e+05 3.04939e+04 -9.22859e+04 Temperature Pressure (bar) Constr. rmsd 2.98661e+02 4.11130e+01 1.92983e-04 DD step 242369999 load imb.: force 27.0% Step Time Lambda 242370000 4847400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86408e+03 1.17776e+04 1.57081e+01 6.27562e+01 -8.88090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36674e+04 -1.49049e+04 -1.22661e+05 3.12856e+04 -9.13755e+04 Temperature Pressure (bar) Constr. rmsd 3.06414e+02 -6.74273e+01 2.00481e-04 DD step 242374999 load imb.: force 26.0% Step Time Lambda 242375000 4847500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96327e+03 1.19336e+04 3.03238e+01 5.33463e+01 -8.87228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38874e+04 -1.49521e+04 -1.22582e+05 3.04840e+04 -9.20977e+04 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 5.49274e+01 1.96114e-04 DD step 242379999 load imb.: force 23.8% Step Time Lambda 242380000 4847600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26953e+03 1.20610e+04 1.60966e+01 5.46733e+01 -8.95784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44274e+04 -1.51963e+04 -1.23801e+05 3.04854e+04 -9.33154e+04 Temperature Pressure (bar) Constr. rmsd 2.98577e+02 5.37472e+01 1.95690e-04 DD step 242384999 load imb.: force 20.7% Step Time Lambda 242385000 4847700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11130e+03 1.19137e+04 9.72860e+00 6.63769e+01 -8.93740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42022e+04 -1.51288e+04 -1.23604e+05 3.06808e+04 -9.29230e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -9.92992e+00 1.91991e-04 DD step 242389999 load imb.: force 23.9% Step Time Lambda 242390000 4847800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02147e+03 1.19411e+04 1.41389e+01 5.04308e+01 -8.95225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39372e+04 -1.49930e+04 -1.23426e+05 3.08103e+04 -9.26154e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -6.18681e+01 1.98751e-04 DD step 242394999 load imb.: force 22.0% Step Time Lambda 242395000 4847900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10848e+03 1.21070e+04 1.45767e+01 4.49868e+01 -8.96873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46335e+04 -1.51479e+04 -1.24194e+05 3.07637e+04 -9.34300e+04 Temperature Pressure (bar) Constr. rmsd 3.01303e+02 3.22082e+01 1.98113e-04 DD step 242399999 load imb.: force 23.7% Step Time Lambda 242400000 4848000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13777e+03 1.17448e+04 1.62651e+01 5.31786e+01 -8.91870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33518e+04 -1.49900e+04 -1.22577e+05 3.08898e+04 -9.16870e+04 Temperature Pressure (bar) Constr. rmsd 3.02538e+02 -4.94873e+01 1.86790e-04 DD step 242404999 load imb.: force 25.5% Step Time Lambda 242405000 4848100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13099e+03 1.16994e+04 1.22768e+01 6.84369e+01 -8.93004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43091e+04 -1.51291e+04 -1.23827e+05 3.07299e+04 -9.30975e+04 Temperature Pressure (bar) Constr. rmsd 3.00972e+02 -1.95532e+01 1.98623e-04 DD step 242409999 load imb.: force 24.9% Step Time Lambda 242410000 4848200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11987e+03 1.20331e+04 3.39436e+01 6.94946e+01 -8.97897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37283e+04 -1.50154e+04 -1.23277e+05 3.08711e+04 -9.24059e+04 Temperature Pressure (bar) Constr. rmsd 3.02355e+02 3.97768e+01 1.97474e-04 DD step 242414999 load imb.: force 19.7% Step Time Lambda 242415000 4848300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16781e+03 1.17928e+04 2.21313e+01 8.35340e+01 -8.88416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.50907e+04 -1.22971e+05 3.07943e+04 -9.21763e+04 Temperature Pressure (bar) Constr. rmsd 3.01602e+02 -8.02311e+01 1.92698e-04 DD step 242419999 load imb.: force 22.8% Step Time Lambda 242420000 4848400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06757e+03 1.19353e+04 2.03501e+01 3.58650e+01 -8.93949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41234e+04 -1.50503e+04 -1.23509e+05 3.00076e+04 -9.35018e+04 Temperature Pressure (bar) Constr. rmsd 2.93898e+02 -2.18220e+00 1.95292e-04 DD step 242424999 load imb.: force 25.0% Step Time Lambda 242425000 4848500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09067e+03 1.18422e+04 2.10455e+01 5.84998e+01 -8.91740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33808e+04 -1.50746e+04 -1.22617e+05 3.01135e+04 -9.25036e+04 Temperature Pressure (bar) Constr. rmsd 2.94935e+02 -8.75559e+00 2.04238e-04 DD step 242429999 load imb.: force 22.2% Step Time Lambda 242430000 4848600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04846e+03 1.17221e+04 1.90751e+01 5.57264e+01 -8.89835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31611e+04 -1.49839e+04 -1.22283e+05 3.00652e+04 -9.22180e+04 Temperature Pressure (bar) Constr. rmsd 2.94462e+02 -1.84345e+01 2.04447e-04 DD step 242434999 load imb.: force 20.4% Step Time Lambda 242435000 4848700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08300e+03 1.17116e+04 2.33022e+01 7.51202e+01 -8.93821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40219e+04 -1.49495e+04 -1.23460e+05 3.06524e+04 -9.28080e+04 Temperature Pressure (bar) Constr. rmsd 3.00213e+02 -1.97667e+01 2.07453e-04 DD step 242439999 load imb.: force 20.5% Step Time Lambda 242440000 4848800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05164e+03 1.19422e+04 1.50217e+01 4.19960e+01 -8.95592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38498e+04 -1.49575e+04 -1.23316e+05 3.06195e+04 -9.26961e+04 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 -1.24302e+01 2.01260e-04 DD step 242444999 load imb.: force 24.5% Step Time Lambda 242445000 4848900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04701e+03 1.20040e+04 2.25639e+01 5.75955e+01 -8.94411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43964e+04 -1.49797e+04 -1.23686e+05 3.09341e+04 -9.27519e+04 Temperature Pressure (bar) Constr. rmsd 3.02972e+02 6.27993e-01 2.03813e-04 DD step 242449999 load imb.: force 23.7% Step Time Lambda 242450000 4849000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99103e+03 1.16144e+04 1.99407e+01 5.39125e+01 -8.96705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32880e+04 -1.48915e+04 -1.23171e+05 3.06137e+04 -9.25571e+04 Temperature Pressure (bar) Constr. rmsd 2.99833e+02 5.91273e+01 1.83873e-04 DD step 242454999 load imb.: force 24.6% Step Time Lambda 242455000 4849100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22575e+03 1.20555e+04 7.76394e+00 6.82024e+01 -8.98255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40231e+04 -1.49970e+04 -1.23488e+05 3.08542e+04 -9.26342e+04 Temperature Pressure (bar) Constr. rmsd 3.02189e+02 -4.40999e+00 1.94268e-04 DD step 242459999 load imb.: force 18.8% Step Time Lambda 242460000 4849200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05026e+03 1.18870e+04 1.88057e+01 6.05170e+01 -8.98804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37084e+04 -1.50800e+04 -1.23652e+05 3.04674e+04 -9.31849e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 4.63140e+00 2.01018e-04 DD step 242464999 load imb.: force 26.0% Step Time Lambda 242465000 4849300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08039e+03 1.17148e+04 9.85073e+00 7.65952e+01 -8.87713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40614e+04 -1.49048e+04 -1.22856e+05 3.08645e+04 -9.19913e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 3.43662e+01 1.93203e-04 DD step 242469999 load imb.: force 20.9% Step Time Lambda 242470000 4849400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10424e+03 1.17007e+04 2.10700e+01 5.99381e+01 -8.93683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37204e+04 -1.49006e+04 -1.23103e+05 3.04864e+04 -9.26170e+04 Temperature Pressure (bar) Constr. rmsd 2.98587e+02 -4.39689e+01 1.93379e-04 DD step 242474999 load imb.: force 22.7% Step Time Lambda 242475000 4849500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06977e+03 1.19434e+04 1.50271e+01 6.01573e+01 -8.95143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41317e+04 -1.50288e+04 -1.23586e+05 3.06494e+04 -9.29371e+04 Temperature Pressure (bar) Constr. rmsd 3.00183e+02 -6.89401e+01 1.98479e-04 DD step 242479999 load imb.: force 30.2% Step Time Lambda 242480000 4849600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07911e+03 1.17428e+04 1.12399e+01 5.05014e+01 -8.91493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35161e+04 -1.50186e+04 -1.22800e+05 3.09206e+04 -9.18796e+04 Temperature Pressure (bar) Constr. rmsd 3.02840e+02 -9.95294e+01 1.88633e-04 DD step 242484999 load imb.: force 25.3% Step Time Lambda 242485000 4849700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94676e+03 1.19535e+04 2.85667e+01 6.13248e+01 -8.94230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41007e+04 -1.48951e+04 -1.23429e+05 3.09644e+04 -9.24642e+04 Temperature Pressure (bar) Constr. rmsd 3.03268e+02 -3.00458e+01 1.98864e-04 DD step 242489999 load imb.: force 22.7% Step Time Lambda 242490000 4849800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20897e+03 1.18263e+04 1.17764e+01 5.90773e+01 -8.93756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38991e+04 -1.50085e+04 -1.23177e+05 3.05090e+04 -9.26680e+04 Temperature Pressure (bar) Constr. rmsd 2.98808e+02 -3.33600e+01 1.93789e-04 DD step 242494999 load imb.: force 21.5% Step Time Lambda 242495000 4849900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06090e+03 1.18953e+04 8.03423e+00 5.12739e+01 -9.00435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37104e+04 -1.49379e+04 -1.23676e+05 3.07916e+04 -9.28847e+04 Temperature Pressure (bar) Constr. rmsd 3.01576e+02 -4.80528e+01 2.07284e-04 DD step 242499999 load imb.: force 22.4% Step Time Lambda 242500000 4850000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99255e+03 1.19089e+04 1.57770e+01 5.69486e+01 -8.95386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42500e+04 -1.51579e+04 -1.23972e+05 3.05719e+04 -9.34005e+04 Temperature Pressure (bar) Constr. rmsd 2.99424e+02 6.60867e+01 1.95021e-04 DD step 242504999 load imb.: force 25.9% Step Time Lambda 242505000 4850100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04867e+03 1.18702e+04 1.20969e+01 5.50921e+01 -8.94831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38003e+04 -1.49519e+04 -1.23249e+05 3.11640e+04 -9.20852e+04 Temperature Pressure (bar) Constr. rmsd 3.05224e+02 7.99103e+00 1.95700e-04 DD step 242509999 load imb.: force 21.2% Step Time Lambda 242510000 4850200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11069e+03 1.20509e+04 2.35321e+01 6.99775e+01 -8.95585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41197e+04 -1.51143e+04 -1.23537e+05 3.08872e+04 -9.26503e+04 Temperature Pressure (bar) Constr. rmsd 3.02513e+02 -4.32474e+00 1.95963e-04 DD step 242514999 load imb.: force 24.8% Step Time Lambda 242515000 4850300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90399e+03 1.17928e+04 2.48786e+01 7.84052e+01 -8.91189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40299e+04 -1.49228e+04 -1.23272e+05 3.05508e+04 -9.27207e+04 Temperature Pressure (bar) Constr. rmsd 2.99218e+02 -6.34907e+01 1.94973e-04 DD step 242519999 load imb.: force 22.7% Step Time Lambda 242520000 4850400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80684e+03 1.19373e+04 1.03784e+01 7.32701e+01 -8.88493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40264e+04 -1.49089e+04 -1.22957e+05 3.04201e+04 -9.25367e+04 Temperature Pressure (bar) Constr. rmsd 2.97938e+02 -1.63996e+01 1.89959e-04 DD step 242524999 load imb.: force 21.9% Step Time Lambda 242525000 4850500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01770e+03 1.19961e+04 8.30068e+00 5.11437e+01 -8.92477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37137e+04 -1.50460e+04 -1.22934e+05 3.06548e+04 -9.22794e+04 Temperature Pressure (bar) Constr. rmsd 3.00236e+02 7.97105e+01 2.11505e-04 DD step 242529999 load imb.: force 24.1% Step Time Lambda 242530000 4850600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99402e+03 1.18143e+04 1.39167e+01 7.06971e+01 -8.91587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44745e+04 -1.50136e+04 -1.23754e+05 3.06091e+04 -9.31447e+04 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 -3.86776e+01 2.00472e-04 DD step 242534999 load imb.: force 21.8% Step Time Lambda 242535000 4850700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90022e+03 1.19376e+04 2.49762e+01 4.69610e+01 -8.90577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43281e+04 -1.50092e+04 -1.23485e+05 3.06631e+04 -9.28221e+04 Temperature Pressure (bar) Constr. rmsd 3.00318e+02 -5.59847e+01 1.96770e-04 DD step 242539999 load imb.: force 23.1% Step Time Lambda 242540000 4850800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79152e+03 1.17565e+04 1.47534e+01 8.69953e+01 -8.90872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40778e+04 -1.48807e+04 -1.23396e+05 3.02785e+04 -9.31175e+04 Temperature Pressure (bar) Constr. rmsd 2.96551e+02 2.47450e+01 1.88336e-04 DD step 242544999 load imb.: force 21.5% Step Time Lambda 242545000 4850900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09189e+03 1.21911e+04 2.53452e+01 4.66270e+01 -8.94252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45700e+04 -1.51609e+04 -1.23801e+05 3.11800e+04 -9.26212e+04 Temperature Pressure (bar) Constr. rmsd 3.05380e+02 -6.41026e+01 2.05208e-04 DD step 242549999 load imb.: force 22.8% Step Time Lambda 242550000 4851000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20540e+03 1.19767e+04 8.54297e+00 6.33876e+01 -8.98332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38619e+04 -1.50685e+04 -1.23510e+05 3.08907e+04 -9.26188e+04 Temperature Pressure (bar) Constr. rmsd 3.02547e+02 3.10353e+01 2.02018e-04 DD step 242554999 load imb.: force 23.4% Step Time Lambda 242555000 4851100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08347e+03 1.19989e+04 1.44564e+01 5.43707e+01 -9.00815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37438e+04 -1.50032e+04 -1.23677e+05 3.03247e+04 -9.33525e+04 Temperature Pressure (bar) Constr. rmsd 2.97004e+02 -8.74274e+01 2.01415e-04 DD step 242559999 load imb.: force 20.1% Step Time Lambda 242560000 4851200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19375e+03 1.18858e+04 1.15094e+01 8.17863e+01 -8.94648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43913e+04 -1.51890e+04 -1.23872e+05 3.07429e+04 -9.31294e+04 Temperature Pressure (bar) Constr. rmsd 3.01099e+02 -7.54125e+01 1.87225e-04 DD step 242564999 load imb.: force 24.2% Step Time Lambda 242565000 4851300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17132e+03 1.19421e+04 1.20579e+01 7.83534e+01 -8.93992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41965e+04 -1.50417e+04 -1.23434e+05 3.07343e+04 -9.26994e+04 Temperature Pressure (bar) Constr. rmsd 3.01015e+02 -2.20096e+01 2.01406e-04 DD step 242569999 load imb.: force 21.0% Step Time Lambda 242570000 4851400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09247e+03 1.15196e+04 1.18525e+01 5.11103e+01 -8.90104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31342e+04 -1.48070e+04 -1.22277e+05 3.08047e+04 -9.14719e+04 Temperature Pressure (bar) Constr. rmsd 3.01705e+02 -7.18404e+01 1.93943e-04 DD step 242574999 load imb.: force 21.8% Step Time Lambda 242575000 4851500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11538e+03 1.18817e+04 1.04550e+01 4.27215e+01 -8.86914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43766e+04 -1.49903e+04 -1.23008e+05 3.07377e+04 -9.22704e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 2.67430e+01 1.99613e-04 DD step 242579999 load imb.: force 23.5% Step Time Lambda 242580000 4851600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04605e+03 1.22197e+04 1.52067e+01 4.59728e+01 -8.89939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43841e+04 -1.52172e+04 -1.23268e+05 3.05684e+04 -9.26999e+04 Temperature Pressure (bar) Constr. rmsd 2.99390e+02 -9.94514e+00 1.94189e-04 DD step 242584999 load imb.: force 25.4% Step Time Lambda 242585000 4851700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12294e+03 1.20132e+04 1.49409e+01 7.36880e+01 -8.94946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40243e+04 -1.51812e+04 -1.23475e+05 3.08107e+04 -9.26646e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 1.23645e+02 2.06628e-04 DD step 242589999 load imb.: force 25.6% Step Time Lambda 242590000 4851800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91615e+03 1.16440e+04 1.24916e+01 5.15712e+01 -8.89377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37036e+04 -1.48676e+04 -1.22885e+05 3.09290e+04 -9.19556e+04 Temperature Pressure (bar) Constr. rmsd 3.02922e+02 -2.19053e+01 2.05789e-04 DD step 242594999 load imb.: force 24.1% Step Time Lambda 242595000 4851900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04267e+03 1.17622e+04 1.83501e+01 6.01778e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37490e+04 -1.49535e+04 -1.23123e+05 3.04559e+04 -9.26674e+04 Temperature Pressure (bar) Constr. rmsd 2.98289e+02 5.27301e+01 1.91828e-04 DD step 242599999 load imb.: force 23.7% Step Time Lambda 242600000 4852000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11084e+03 1.18982e+04 9.11947e+00 5.03582e+01 -8.92880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41598e+04 -1.50679e+04 -1.23447e+05 3.07864e+04 -9.26606e+04 Temperature Pressure (bar) Constr. rmsd 3.01526e+02 7.46519e+01 1.90214e-04 DD step 242604999 load imb.: force 26.5% Step Time Lambda 242605000 4852100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12550e+03 1.21023e+04 1.33502e+01 6.17496e+01 -8.93837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39799e+04 -1.50880e+04 -1.23149e+05 3.02642e+04 -9.28846e+04 Temperature Pressure (bar) Constr. rmsd 2.96410e+02 -1.01889e+02 1.97951e-04 DD step 242609999 load imb.: force 23.6% Step Time Lambda 242610000 4852200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19634e+03 1.17685e+04 1.92469e+01 4.09481e+01 -8.98350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40231e+04 -1.50336e+04 -1.23867e+05 3.08665e+04 -9.30002e+04 Temperature Pressure (bar) Constr. rmsd 3.02310e+02 7.60197e+01 2.02841e-04 DD step 242614999 load imb.: force 22.4% Step Time Lambda 242615000 4852300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16839e+03 1.19157e+04 1.63181e+01 4.17219e+01 -8.91896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39525e+04 -1.52144e+04 -1.23214e+05 3.09546e+04 -9.22598e+04 Temperature Pressure (bar) Constr. rmsd 3.03173e+02 -1.78349e+01 1.97795e-04 Writing checkpoint, step 242616615 at Thu Apr 9 16:24:43 2015 DD step 242619999 load imb.: force 22.8% Step Time Lambda 242620000 4852400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96102e+03 1.20569e+04 1.54788e+01 7.01517e+01 -8.92677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48043e+04 -1.51874e+04 -1.24156e+05 3.04059e+04 -9.37500e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 2.25207e+01 1.97427e-04 DD step 242624999 load imb.: force 22.6% Step Time Lambda 242625000 4852500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08105e+03 1.20059e+04 1.20623e+01 6.01869e+01 -8.92201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44252e+04 -1.50511e+04 -1.23537e+05 3.06974e+04 -9.28398e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 3.57089e+01 1.98923e-04 DD step 242629999 load imb.: force 23.3% Step Time Lambda 242630000 4852600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06022e+03 1.16981e+04 1.33909e+01 3.89192e+01 -8.93721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31339e+04 -1.49794e+04 -1.22675e+05 3.05377e+04 -9.21372e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 3.98870e+01 2.03086e-04 DD step 242634999 load imb.: force 21.3% Step Time Lambda 242635000 4852700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09461e+03 1.18046e+04 7.67233e+00 4.35423e+01 -8.96051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41674e+04 -1.50313e+04 -1.23853e+05 3.00763e+04 -9.37771e+04 Temperature Pressure (bar) Constr. rmsd 2.94570e+02 -1.28071e+01 1.97306e-04 DD step 242639999 load imb.: force 23.6% Step Time Lambda 242640000 4852800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14036e+03 1.19206e+04 2.30954e+01 5.66469e+01 -8.91575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38982e+04 -1.51218e+04 -1.23037e+05 3.09897e+04 -9.20470e+04 Temperature Pressure (bar) Constr. rmsd 3.03517e+02 -4.19391e+01 2.10094e-04 DD step 242644999 load imb.: force 20.5% Step Time Lambda 242645000 4852900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88279e+03 1.20149e+04 1.93503e+01 5.43070e+01 -8.94806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41692e+04 -1.51124e+04 -1.23791e+05 3.03412e+04 -9.34496e+04 Temperature Pressure (bar) Constr. rmsd 2.97165e+02 -4.99869e+00 2.02871e-04 DD step 242649999 load imb.: force 23.7% Step Time Lambda 242650000 4853000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12351e+03 1.18824e+04 2.39785e+01 6.11437e+01 -8.99576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36235e+04 -1.51227e+04 -1.23613e+05 3.07405e+04 -9.28723e+04 Temperature Pressure (bar) Constr. rmsd 3.01076e+02 -7.87943e+00 1.93096e-04 DD step 242654999 load imb.: force 20.3% Step Time Lambda 242655000 4853100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09316e+03 1.18768e+04 1.11792e+01 6.10240e+01 -8.90322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39467e+04 -1.50597e+04 -1.22996e+05 3.08103e+04 -9.21861e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -4.54068e+01 2.16346e-04 DD step 242659999 load imb.: force 24.0% Step Time Lambda 242660000 4853200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02841e+03 1.18788e+04 1.43045e+01 6.09159e+01 -8.96673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36444e+04 -1.50348e+04 -1.23364e+05 3.10003e+04 -9.23637e+04 Temperature Pressure (bar) Constr. rmsd 3.03621e+02 5.03702e+01 1.91271e-04 DD step 242664999 load imb.: force 23.2% Step Time Lambda 242665000 4853300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02638e+03 1.20482e+04 1.71578e+01 4.87883e+01 -8.98120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42681e+04 -1.50775e+04 -1.24017e+05 3.03467e+04 -9.36705e+04 Temperature Pressure (bar) Constr. rmsd 2.97218e+02 -8.06643e+00 1.90702e-04 DD step 242669999 load imb.: force 20.6% Step Time Lambda 242670000 4853400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00036e+03 1.18795e+04 3.10975e+01 6.30669e+01 -8.96396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39604e+04 -1.50261e+04 -1.23652e+05 3.04601e+04 -9.31921e+04 Temperature Pressure (bar) Constr. rmsd 2.98329e+02 -1.48638e+02 2.16996e-04 DD step 242674999 load imb.: force 22.0% Step Time Lambda 242675000 4853500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14146e+03 1.19429e+04 1.73725e+01 7.09474e+01 -9.00045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36506e+04 -1.50345e+04 -1.23517e+05 3.06610e+04 -9.28559e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 1.86868e+01 1.95661e-04 DD step 242679999 load imb.: force 29.8% Step Time Lambda 242680000 4853600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04372e+03 1.18716e+04 1.13875e+01 4.37752e+01 -8.93104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38180e+04 -1.49558e+04 -1.23114e+05 3.08942e+04 -9.22194e+04 Temperature Pressure (bar) Constr. rmsd 3.02581e+02 2.17215e+01 2.00911e-04 DD step 242684999 load imb.: force 20.6% Step Time Lambda 242685000 4853700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16184e+03 1.19428e+04 2.03126e+01 4.02254e+01 -8.90900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42259e+04 -1.52582e+04 -1.23409e+05 3.05268e+04 -9.28823e+04 Temperature Pressure (bar) Constr. rmsd 2.98983e+02 -9.01212e+00 2.04578e-04 DD step 242689999 load imb.: force 25.9% Step Time Lambda 242690000 4853800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21642e+03 1.18136e+04 1.12444e+01 4.17751e+01 -8.95276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40726e+04 -1.50845e+04 -1.23602e+05 3.05331e+04 -9.30685e+04 Temperature Pressure (bar) Constr. rmsd 2.99044e+02 3.93183e+01 1.97042e-04 DD step 242694999 load imb.: force 25.0% Step Time Lambda 242695000 4853900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11618e+03 1.18973e+04 2.22605e+01 6.47914e+01 -8.89958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44202e+04 -1.51833e+04 -1.23499e+05 3.02301e+04 -9.32688e+04 Temperature Pressure (bar) Constr. rmsd 2.96077e+02 -1.75763e+01 2.02139e-04 DD step 242699999 load imb.: force 22.2% Step Time Lambda 242700000 4854000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02595e+03 1.17181e+04 1.60165e+01 6.02532e+01 -8.95371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37589e+04 -1.49213e+04 -1.23397e+05 3.08621e+04 -9.25348e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 -1.02238e+01 2.00294e-04 DD step 242704999 load imb.: force 25.2% Step Time Lambda 242705000 4854100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13039e+03 1.22580e+04 1.76066e+01 7.88617e+01 -8.96522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48488e+04 -1.52022e+04 -1.24218e+05 3.08026e+04 -9.34156e+04 Temperature Pressure (bar) Constr. rmsd 3.01684e+02 4.50409e+01 2.07029e-04 DD step 242709999 load imb.: force 25.4% Step Time Lambda 242710000 4854200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89711e+03 1.20895e+04 1.97178e+01 7.80994e+01 -8.92369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48851e+04 -1.51065e+04 -1.24144e+05 3.10292e+04 -9.31149e+04 Temperature Pressure (bar) Constr. rmsd 3.03903e+02 -4.53295e+01 2.03087e-04 DD step 242714999 load imb.: force 22.6% Step Time Lambda 242715000 4854300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00372e+03 1.21427e+04 9.39827e+00 4.62929e+01 -8.87194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42009e+04 -1.51301e+04 -1.22848e+05 3.10093e+04 -9.18390e+04 Temperature Pressure (bar) Constr. rmsd 3.03709e+02 3.53188e+01 2.03000e-04 DD step 242719999 load imb.: force 19.0% Step Time Lambda 242720000 4854400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13309e+03 1.20370e+04 3.26127e+01 4.21906e+01 -8.90428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47207e+04 -1.50801e+04 -1.23599e+05 3.05570e+04 -9.30416e+04 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 -7.70911e+00 1.93062e-04 DD step 242724999 load imb.: force 20.9% Step Time Lambda 242725000 4854500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09181e+03 1.19240e+04 1.20665e+01 5.49011e+01 -8.95923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37723e+04 -1.50481e+04 -1.23330e+05 3.07745e+04 -9.25554e+04 Temperature Pressure (bar) Constr. rmsd 3.01409e+02 -5.06826e+01 1.95914e-04 DD step 242729999 load imb.: force 26.4% Step Time Lambda 242730000 4854600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87598e+03 1.17754e+04 1.79655e+01 3.49470e+01 -8.92991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41458e+04 -1.48355e+04 -1.23576e+05 3.03780e+04 -9.31980e+04 Temperature Pressure (bar) Constr. rmsd 2.97526e+02 4.74498e+01 1.95283e-04 DD step 242734999 load imb.: force 21.6% Step Time Lambda 242735000 4854700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14991e+03 1.19137e+04 2.09634e+01 4.80092e+01 -8.92766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43445e+04 -1.51075e+04 -1.23596e+05 3.06261e+04 -9.29700e+04 Temperature Pressure (bar) Constr. rmsd 2.99955e+02 -9.28451e+01 1.92468e-04 DD step 242739999 load imb.: force 23.9% Step Time Lambda 242740000 4854800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04425e+03 1.19562e+04 1.23855e+01 7.17898e+01 -8.96815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42684e+04 -1.50109e+04 -1.23876e+05 3.04288e+04 -9.34473e+04 Temperature Pressure (bar) Constr. rmsd 2.98023e+02 1.67887e+01 1.83005e-04 DD step 242744999 load imb.: force 21.3% Step Time Lambda 242745000 4854900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12161e+03 1.19395e+04 2.04854e+01 5.06561e+01 -8.94317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37779e+04 -1.51353e+04 -1.23213e+05 3.06169e+04 -9.25958e+04 Temperature Pressure (bar) Constr. rmsd 2.99865e+02 -4.37853e+01 2.12733e-04 DD step 242749999 load imb.: force 21.6% Step Time Lambda 242750000 4855000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88501e+03 1.21149e+04 1.18650e+01 7.05194e+01 -8.91161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44186e+04 -1.50111e+04 -1.23463e+05 3.10937e+04 -9.23698e+04 Temperature Pressure (bar) Constr. rmsd 3.04535e+02 -1.66827e+00 1.95560e-04 DD step 242754999 load imb.: force 24.7% Step Time Lambda 242755000 4855100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76060e+03 1.19016e+04 1.45707e+01 5.49451e+01 -8.98303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31138e+04 -1.48404e+04 -1.23053e+05 3.02825e+04 -9.27701e+04 Temperature Pressure (bar) Constr. rmsd 2.96590e+02 6.82706e+00 1.83955e-04 DD step 242759999 load imb.: force 21.1% Step Time Lambda 242760000 4855200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26422e+03 1.18128e+04 1.65958e+01 6.41599e+01 -8.88134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39093e+04 -1.49065e+04 -1.22471e+05 3.06547e+04 -9.18167e+04 Temperature Pressure (bar) Constr. rmsd 3.00235e+02 -5.45331e+01 1.97861e-04 DD step 242764999 load imb.: force 24.8% Step Time Lambda 242765000 4855300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07998e+03 1.19218e+04 2.20626e+01 5.72974e+01 -8.93665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38004e+04 -1.49734e+04 -1.23059e+05 3.03543e+04 -9.27049e+04 Temperature Pressure (bar) Constr. rmsd 2.97293e+02 -1.22307e+02 1.99554e-04 DD step 242769999 load imb.: force 23.5% Step Time Lambda 242770000 4855400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90026e+03 1.18216e+04 1.85319e+01 4.64329e+01 -8.94624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37996e+04 -1.48982e+04 -1.23373e+05 3.07805e+04 -9.25930e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 -1.41490e+01 1.90440e-04 DD step 242774999 load imb.: force 21.9% Step Time Lambda 242775000 4855500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12788e+03 1.18762e+04 1.15319e+01 4.83112e+01 -8.96046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37463e+04 -1.49900e+04 -1.23277e+05 3.04306e+04 -9.28463e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 -2.68324e+01 1.93350e-04 DD step 242779999 load imb.: force 22.5% Step Time Lambda 242780000 4855600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15787e+03 1.18118e+04 1.81738e+01 4.73092e+01 -8.91367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42334e+04 -1.49857e+04 -1.23321e+05 3.08058e+04 -9.25147e+04 Temperature Pressure (bar) Constr. rmsd 3.01716e+02 6.52902e+01 2.07407e-04 DD step 242784999 load imb.: force 22.9% Step Time Lambda 242785000 4855700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96188e+03 1.17637e+04 1.33423e+01 3.26770e+01 -8.96896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39019e+04 -1.49305e+04 -1.23750e+05 3.06943e+04 -9.30561e+04 Temperature Pressure (bar) Constr. rmsd 3.00623e+02 -5.61227e+01 2.04940e-04 DD step 242789999 load imb.: force 23.8% Step Time Lambda 242790000 4855800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01572e+03 1.19093e+04 2.19110e+01 5.60656e+01 -8.91140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38241e+04 -1.49013e+04 -1.22836e+05 3.01922e+04 -9.26442e+04 Temperature Pressure (bar) Constr. rmsd 2.95706e+02 1.25692e+01 2.05563e-04 DD step 242794999 load imb.: force 20.5% Step Time Lambda 242795000 4855900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91574e+03 1.20224e+04 1.45720e+01 8.53954e+01 -8.87587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41966e+04 -1.49189e+04 -1.22836e+05 3.08879e+04 -9.19483e+04 Temperature Pressure (bar) Constr. rmsd 3.02519e+02 9.04164e+01 2.05228e-04 DD step 242799999 load imb.: force 24.2% Step Time Lambda 242800000 4856000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92370e+03 1.19396e+04 9.43894e+00 3.82618e+01 -8.92121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45337e+04 -1.50655e+04 -1.23900e+05 3.03876e+04 -9.35127e+04 Temperature Pressure (bar) Constr. rmsd 2.97619e+02 5.93353e+00 1.80480e-04 DD step 242804999 load imb.: force 21.8% Step Time Lambda 242805000 4856100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86748e+03 1.18520e+04 2.08738e+01 4.48019e+01 -8.90550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34539e+04 -1.49646e+04 -1.22688e+05 3.04683e+04 -9.22201e+04 Temperature Pressure (bar) Constr. rmsd 2.98410e+02 -8.36334e+01 1.86745e-04 DD step 242809999 load imb.: force 23.1% Step Time Lambda 242810000 4856200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14748e+03 1.19311e+04 1.28891e+01 4.99803e+01 -8.88307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43256e+04 -1.51047e+04 -1.23120e+05 3.06193e+04 -9.25002e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 4.13562e+01 1.93248e-04 DD step 242814999 load imb.: force 23.8% Step Time Lambda 242815000 4856300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01645e+03 1.18638e+04 2.25515e+01 5.48840e+01 -8.91398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45037e+04 -1.50822e+04 -1.23768e+05 3.07421e+04 -9.30259e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 9.80876e+00 1.97151e-04 DD step 242819999 load imb.: force 22.6% Step Time Lambda 242820000 4856400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12847e+03 1.18506e+04 1.81158e+01 7.85240e+01 -8.97819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35665e+04 -1.50366e+04 -1.23309e+05 3.06505e+04 -9.26588e+04 Temperature Pressure (bar) Constr. rmsd 3.00194e+02 -7.46150e+01 2.05241e-04 DD step 242824999 load imb.: force 21.8% Step Time Lambda 242825000 4856500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89804e+03 1.20169e+04 1.29896e+01 4.09147e+01 -8.89878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45371e+04 -1.50637e+04 -1.23620e+05 3.04810e+04 -9.31389e+04 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 1.11314e+02 1.96751e-04 DD step 242829999 load imb.: force 25.8% Step Time Lambda 242830000 4856600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16289e+03 1.19131e+04 1.42891e+01 5.39350e+01 -8.92136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41399e+04 -1.49934e+04 -1.23203e+05 3.08213e+04 -9.23814e+04 Temperature Pressure (bar) Constr. rmsd 3.01867e+02 9.37716e+01 2.04834e-04 DD step 242834999 load imb.: force 25.9% Step Time Lambda 242835000 4856700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10745e+03 1.19433e+04 2.82361e+01 7.23973e+01 -8.93523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39500e+04 -1.51265e+04 -1.23277e+05 3.05367e+04 -9.27406e+04 Temperature Pressure (bar) Constr. rmsd 2.99080e+02 -1.29113e+02 1.91656e-04 DD step 242839999 load imb.: force 22.2% Step Time Lambda 242840000 4856800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93745e+03 1.19225e+04 1.62911e+01 7.58007e+01 -8.91770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43564e+04 -1.49703e+04 -1.23552e+05 3.03846e+04 -9.31670e+04 Temperature Pressure (bar) Constr. rmsd 2.97590e+02 -2.24892e+01 2.07709e-04 DD step 242844999 load imb.: force 25.7% Step Time Lambda 242845000 4856900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94146e+03 1.19302e+04 2.75645e+01 3.79484e+01 -8.93041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40320e+04 -1.48053e+04 -1.23204e+05 2.98613e+04 -9.33429e+04 Temperature Pressure (bar) Constr. rmsd 2.92465e+02 1.91628e+01 1.91878e-04 DD step 242849999 load imb.: force 24.8% Step Time Lambda 242850000 4857000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07441e+03 1.18371e+04 1.50453e+01 5.25541e+01 -8.94791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39511e+04 -1.49729e+04 -1.23424e+05 3.06051e+04 -9.28189e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -1.01146e+01 2.09546e-04 DD step 242854999 load imb.: force 21.2% Step Time Lambda 242855000 4857100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93753e+03 1.19753e+04 1.45565e+01 6.10904e+01 -8.95238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36689e+04 -1.49708e+04 -1.23175e+05 3.08928e+04 -9.22823e+04 Temperature Pressure (bar) Constr. rmsd 3.02567e+02 -3.76547e+01 1.92688e-04 DD step 242859999 load imb.: force 25.0% Step Time Lambda 242860000 4857200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22974e+03 1.18685e+04 1.64322e+01 7.53062e+01 -8.93114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39605e+04 -1.50290e+04 -1.23111e+05 3.03033e+04 -9.28076e+04 Temperature Pressure (bar) Constr. rmsd 2.96794e+02 -6.35599e+01 1.95724e-04 DD step 242864999 load imb.: force 23.4% Step Time Lambda 242865000 4857300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13224e+03 1.18658e+04 1.85051e+01 7.51319e+01 -8.94216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39407e+04 -1.49949e+04 -1.23266e+05 3.13260e+04 -9.19395e+04 Temperature Pressure (bar) Constr. rmsd 3.06810e+02 1.44576e+01 1.97568e-04 DD step 242869999 load imb.: force 22.6% Step Time Lambda 242870000 4857400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13050e+03 1.18456e+04 1.51836e+01 6.02497e+01 -8.93519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38485e+04 -1.51241e+04 -1.23273e+05 3.06542e+04 -9.26188e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 3.14868e+00 2.00785e-04 DD step 242874999 load imb.: force 22.2% Step Time Lambda 242875000 4857500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12187e+03 1.19627e+04 1.42748e+01 6.22296e+01 -8.90257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41833e+04 -1.50225e+04 -1.23070e+05 3.10193e+04 -9.20512e+04 Temperature Pressure (bar) Constr. rmsd 3.03806e+02 1.10608e+01 1.89315e-04 DD step 242879999 load imb.: force 20.2% Step Time Lambda 242880000 4857600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92360e+03 1.19188e+04 6.20874e+00 5.09426e+01 -8.93760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42726e+04 -1.49224e+04 -1.23671e+05 3.07661e+04 -9.29054e+04 Temperature Pressure (bar) Constr. rmsd 3.01326e+02 -5.82813e+01 1.93406e-04 DD step 242884999 load imb.: force 20.8% Step Time Lambda 242885000 4857700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17357e+03 1.19674e+04 2.31143e+01 5.39595e+01 -8.92256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41129e+04 -1.51451e+04 -1.23266e+05 3.11349e+04 -9.21306e+04 Temperature Pressure (bar) Constr. rmsd 3.04939e+02 1.05600e+01 2.04693e-04 DD step 242889999 load imb.: force 27.6% Step Time Lambda 242890000 4857800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30188e+03 1.18647e+04 1.77604e+01 4.39620e+01 -8.89266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41836e+04 -1.52353e+04 -1.23117e+05 3.12111e+04 -9.19060e+04 Temperature Pressure (bar) Constr. rmsd 3.05685e+02 6.57101e+01 2.01507e-04 DD step 242894999 load imb.: force 22.6% Step Time Lambda 242895000 4857900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07627e+03 1.20748e+04 2.51492e+01 6.63701e+01 -8.94501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45995e+04 -1.51088e+04 -1.23916e+05 3.05233e+04 -9.33925e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 1.85604e+01 2.00043e-04 DD step 242899999 load imb.: force 24.6% Step Time Lambda 242900000 4858000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06256e+03 1.18073e+04 1.21080e+01 6.28127e+01 -8.91643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39464e+04 -1.50244e+04 -1.23190e+05 3.03084e+04 -9.28819e+04 Temperature Pressure (bar) Constr. rmsd 2.96844e+02 1.52034e+01 1.94695e-04 DD step 242904999 load imb.: force 21.1% Step Time Lambda 242905000 4858100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16311e+03 1.19469e+04 1.71968e+01 5.42503e+01 -8.88599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44090e+04 -1.51435e+04 -1.23231e+05 3.07909e+04 -9.24402e+04 Temperature Pressure (bar) Constr. rmsd 3.01569e+02 -2.91107e+01 1.97869e-04 DD step 242909999 load imb.: force 25.0% Step Time Lambda 242910000 4858200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99351e+03 1.20379e+04 2.09974e+01 6.89628e+01 -8.95299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44728e+04 -1.49322e+04 -1.23814e+05 3.02570e+04 -9.35566e+04 Temperature Pressure (bar) Constr. rmsd 2.96340e+02 3.96613e+01 2.03493e-04 DD step 242914999 load imb.: force 22.3% Step Time Lambda 242915000 4858300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89628e+03 1.20364e+04 1.71952e+01 6.07086e+01 -8.90403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42224e+04 -1.49799e+04 -1.23232e+05 3.07886e+04 -9.24434e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 2.93933e+01 1.96863e-04 DD step 242919999 load imb.: force 22.2% Step Time Lambda 242920000 4858400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09490e+03 1.20019e+04 1.77394e+01 6.53309e+01 -8.92548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44594e+04 -1.51405e+04 -1.23675e+05 3.07928e+04 -9.28819e+04 Temperature Pressure (bar) Constr. rmsd 3.01588e+02 -5.55523e+01 2.04511e-04 DD step 242924999 load imb.: force 24.8% Step Time Lambda 242925000 4858500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10652e+03 1.19619e+04 8.93703e+00 5.64680e+01 -8.90860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41118e+04 -1.50114e+04 -1.23075e+05 3.05640e+04 -9.25115e+04 Temperature Pressure (bar) Constr. rmsd 2.99347e+02 5.41190e+01 1.88388e-04 DD step 242929999 load imb.: force 20.4% Step Time Lambda 242930000 4858600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03782e+03 1.20039e+04 1.27926e+01 3.82057e+01 -8.87649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40856e+04 -1.49992e+04 -1.22757e+05 3.05829e+04 -9.21740e+04 Temperature Pressure (bar) Constr. rmsd 2.99533e+02 1.27214e+01 1.90346e-04 DD step 242934999 load imb.: force 22.3% Step Time Lambda 242935000 4858700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93621e+03 1.18330e+04 1.35975e+01 7.45804e+01 -8.90149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31370e+04 -1.48248e+04 -1.22119e+05 3.08936e+04 -9.12258e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 -2.22232e+01 1.87983e-04 DD step 242939999 load imb.: force 22.1% Step Time Lambda 242940000 4858800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04718e+03 1.18296e+04 5.54190e+00 7.14590e+01 -8.90206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40231e+04 -1.49394e+04 -1.23029e+05 3.03947e+04 -9.26345e+04 Temperature Pressure (bar) Constr. rmsd 2.97689e+02 2.82759e+01 1.85097e-04 DD step 242944999 load imb.: force 22.2% Step Time Lambda 242945000 4858900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01855e+03 1.18994e+04 1.58925e+01 3.41333e+01 -8.94605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38906e+04 -1.50038e+04 -1.23387e+05 3.05315e+04 -9.28554e+04 Temperature Pressure (bar) Constr. rmsd 2.99029e+02 4.16137e+01 1.91485e-04 DD step 242949999 load imb.: force 21.7% Step Time Lambda 242950000 4859000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95263e+03 1.21137e+04 1.33424e+01 6.98303e+01 -8.91605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39643e+04 -1.48965e+04 -1.22872e+05 3.05575e+04 -9.23143e+04 Temperature Pressure (bar) Constr. rmsd 2.99283e+02 -2.87693e+01 2.01371e-04 DD step 242954999 load imb.: force 22.8% Step Time Lambda 242955000 4859100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96361e+03 1.17973e+04 1.77381e+01 5.21751e+01 -8.93143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42604e+04 -1.49435e+04 -1.23687e+05 3.03938e+04 -9.32936e+04 Temperature Pressure (bar) Constr. rmsd 2.97680e+02 1.60158e+01 1.87930e-04 DD step 242959999 load imb.: force 21.4% Step Time Lambda 242960000 4859200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00347e+03 1.20024e+04 1.76938e+01 6.36611e+01 -8.90392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39260e+04 -1.49494e+04 -1.22827e+05 3.07665e+04 -9.20608e+04 Temperature Pressure (bar) Constr. rmsd 3.01330e+02 -9.98340e+01 1.97741e-04 DD step 242964999 load imb.: force 21.2% Step Time Lambda 242965000 4859300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27444e+03 1.20448e+04 3.72094e+01 5.74304e+01 -8.95593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38218e+04 -1.50707e+04 -1.23038e+05 3.07060e+04 -9.23320e+04 Temperature Pressure (bar) Constr. rmsd 3.00737e+02 -4.93983e+01 1.87019e-04 DD step 242969999 load imb.: force 20.8% Step Time Lambda 242970000 4859400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19617e+03 1.19232e+04 1.93757e+01 8.54057e+01 -8.94288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44372e+04 -1.51665e+04 -1.23808e+05 3.10039e+04 -9.28044e+04 Temperature Pressure (bar) Constr. rmsd 3.03656e+02 -4.39895e+00 1.92848e-04 DD step 242974999 load imb.: force 20.6% Step Time Lambda 242975000 4859500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88401e+03 1.21527e+04 1.40897e+01 5.79186e+01 -8.95583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41750e+04 -1.49902e+04 -1.23615e+05 3.06361e+04 -9.29786e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 -8.65482e+01 1.99433e-04 DD step 242979999 load imb.: force 24.7% Step Time Lambda 242980000 4859600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91009e+03 1.18022e+04 1.83359e+01 6.38975e+01 -8.86214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36832e+04 -1.49266e+04 -1.22437e+05 3.06852e+04 -9.17515e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 -1.76536e+01 2.07007e-04 DD step 242984999 load imb.: force 21.7% Step Time Lambda 242985000 4859700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25574e+03 1.19096e+04 8.65062e+00 6.32891e+01 -8.96443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43163e+04 -1.51735e+04 -1.23897e+05 3.08433e+04 -9.30535e+04 Temperature Pressure (bar) Constr. rmsd 3.02083e+02 2.54822e+00 1.98132e-04 DD step 242989999 load imb.: force 21.7% Step Time Lambda 242990000 4859800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19602e+03 1.17530e+04 1.39274e+01 4.81325e+01 -8.95687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35752e+04 -1.48897e+04 -1.23022e+05 3.05037e+04 -9.25188e+04 Temperature Pressure (bar) Constr. rmsd 2.98756e+02 -4.26554e+01 1.91659e-04 DD step 242994999 load imb.: force 22.5% Step Time Lambda 242995000 4859900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06284e+03 1.20885e+04 1.36247e+01 5.60938e+01 -8.89675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43904e+04 -1.50773e+04 -1.23214e+05 3.00844e+04 -9.31297e+04 Temperature Pressure (bar) Constr. rmsd 2.94650e+02 -7.45355e+01 1.92758e-04 DD step 242999999 load imb.: force 21.7% Step Time Lambda 243000000 4860000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14719e+03 1.17848e+04 9.79034e+00 6.00231e+01 -8.92073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40957e+04 -1.50277e+04 -1.23329e+05 3.04815e+04 -9.28474e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 -2.06861e+01 1.93767e-04 DD step 243004999 load imb.: force 22.3% Step Time Lambda 243005000 4860100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03919e+03 1.18484e+04 1.67645e+01 8.31712e+01 -8.96147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38829e+04 -1.50293e+04 -1.23539e+05 3.06178e+04 -9.29216e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 3.13517e+01 1.91566e-04 DD step 243009999 load imb.: force 21.6% Step Time Lambda 243010000 4860200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91321e+03 1.17751e+04 8.57740e+00 6.92489e+01 -8.98218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33248e+04 -1.49187e+04 -1.23299e+05 3.09603e+04 -9.23388e+04 Temperature Pressure (bar) Constr. rmsd 3.03229e+02 -9.77480e+00 1.91082e-04 DD step 243014999 load imb.: force 22.1% Step Time Lambda 243015000 4860300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80972e+03 1.18384e+04 1.64708e+01 5.34107e+01 -8.91533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40758e+04 -1.48492e+04 -1.23360e+05 3.07376e+04 -9.26228e+04 Temperature Pressure (bar) Constr. rmsd 3.01047e+02 -5.85496e+01 2.07867e-04 DD step 243019999 load imb.: force 21.9% Step Time Lambda 243020000 4860400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10719e+03 1.20086e+04 2.41573e+01 5.27894e+01 -8.95048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37042e+04 -1.51392e+04 -1.23156e+05 3.02251e+04 -9.29304e+04 Temperature Pressure (bar) Constr. rmsd 2.96028e+02 -2.99354e+01 1.99190e-04 DD step 243024999 load imb.: force 24.5% Step Time Lambda 243025000 4860500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02327e+03 1.18460e+04 9.86187e+00 5.93965e+01 -9.00206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42638e+04 -1.49587e+04 -1.24305e+05 3.04389e+04 -9.38657e+04 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 1.03966e+02 1.83238e-04 DD step 243029999 load imb.: force 23.8% Step Time Lambda 243030000 4860600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29024e+03 1.19841e+04 2.35261e+01 5.90839e+01 -8.92972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47389e+04 -1.51660e+04 -1.23845e+05 3.03170e+04 -9.35281e+04 Temperature Pressure (bar) Constr. rmsd 2.96928e+02 -6.93313e+01 2.01251e-04 DD step 243034999 load imb.: force 22.4% Step Time Lambda 243035000 4860700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03287e+03 1.17923e+04 1.58154e+01 5.75257e+01 -8.91209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38362e+04 -1.50004e+04 -1.23059e+05 3.07964e+04 -9.22626e+04 Temperature Pressure (bar) Constr. rmsd 3.01623e+02 -6.54885e+01 1.98571e-04 DD step 243039999 load imb.: force 21.1% Step Time Lambda 243040000 4860800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85775e+03 1.17876e+04 1.75639e+01 7.30837e+01 -8.90369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40963e+04 -1.48401e+04 -1.23237e+05 3.04796e+04 -9.27577e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 -2.00139e+01 1.95362e-04 DD step 243044999 load imb.: force 23.8% Step Time Lambda 243045000 4860900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06502e+03 1.16665e+04 1.30409e+01 4.82366e+01 -8.88010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40595e+04 -1.49899e+04 -1.23058e+05 3.07636e+04 -9.22940e+04 Temperature Pressure (bar) Constr. rmsd 3.01302e+02 2.12421e+01 1.93246e-04 DD step 243049999 load imb.: force 21.4% Step Time Lambda 243050000 4861000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88407e+03 1.20018e+04 2.20430e+01 4.75663e+01 -8.93723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36228e+04 -1.48985e+04 -1.22938e+05 3.10541e+04 -9.18840e+04 Temperature Pressure (bar) Constr. rmsd 3.04147e+02 -9.08224e+00 2.15585e-04 DD step 243054999 load imb.: force 23.0% Step Time Lambda 243055000 4861100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07802e+03 1.19605e+04 1.24766e+01 8.13653e+01 -8.95087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38698e+04 -1.50186e+04 -1.23265e+05 3.08537e+04 -9.24110e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 5.80216e+01 2.12627e-04 DD step 243059999 load imb.: force 21.4% Step Time Lambda 243060000 4861200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27972e+03 1.19944e+04 1.46919e+01 7.75174e+01 -8.89132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49682e+04 -1.51187e+04 -1.23634e+05 3.09076e+04 -9.27262e+04 Temperature Pressure (bar) Constr. rmsd 3.02712e+02 7.91132e+01 1.89531e-04 DD step 243064999 load imb.: force 21.0% Step Time Lambda 243065000 4861300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99082e+03 1.18461e+04 1.44793e+01 7.03053e+01 -8.93660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33436e+04 -1.50132e+04 -1.22801e+05 3.10040e+04 -9.17971e+04 Temperature Pressure (bar) Constr. rmsd 3.03657e+02 -3.92243e+01 1.93786e-04 DD step 243069999 load imb.: force 21.8% Step Time Lambda 243070000 4861400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97430e+03 1.16809e+04 1.21846e+01 5.80938e+01 -8.98099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36091e+04 -1.49968e+04 -1.23690e+05 3.09655e+04 -9.27249e+04 Temperature Pressure (bar) Constr. rmsd 3.03279e+02 -1.91196e+01 1.92886e-04 DD step 243074999 load imb.: force 20.4% Step Time Lambda 243075000 4861500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05747e+03 1.19483e+04 2.29583e+01 5.50354e+01 -8.92291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41496e+04 -1.49977e+04 -1.23293e+05 3.02672e+04 -9.30255e+04 Temperature Pressure (bar) Constr. rmsd 2.96440e+02 -1.23115e+01 2.04263e-04 DD step 243079999 load imb.: force 22.1% Step Time Lambda 243080000 4861600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14555e+03 1.17412e+04 9.54305e+00 6.31405e+01 -8.89702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32794e+04 -1.48756e+04 -1.22166e+05 3.04919e+04 -9.16737e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 7.15028e+00 1.88720e-04 Writing checkpoint, step 243080265 at Thu Apr 9 16:39:43 2015 DD step 243084999 load imb.: force 25.5% Step Time Lambda 243085000 4861700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02023e+03 1.20569e+04 9.88167e+00 5.59431e+01 -8.91147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40380e+04 -1.50118e+04 -1.23022e+05 3.04960e+04 -9.25255e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 2.25015e+01 1.96662e-04 DD step 243089999 load imb.: force 22.7% Step Time Lambda 243090000 4861800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12021e+03 1.19815e+04 1.05221e+01 7.10983e+01 -8.91064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45507e+04 -1.51149e+04 -1.23589e+05 3.04944e+04 -9.30943e+04 Temperature Pressure (bar) Constr. rmsd 2.98665e+02 -7.74221e+00 1.98181e-04 DD step 243094999 load imb.: force 21.7% Step Time Lambda 243095000 4861900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98575e+03 1.20574e+04 2.08796e+01 5.23715e+01 -8.91886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43968e+04 -1.49749e+04 -1.23444e+05 3.05638e+04 -9.28801e+04 Temperature Pressure (bar) Constr. rmsd 2.99345e+02 1.09977e+02 1.97869e-04 DD step 243099999 load imb.: force 22.8% Step Time Lambda 243100000 4862000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00070e+03 1.19431e+04 1.05643e+01 6.32107e+01 -8.94762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36118e+04 -1.49935e+04 -1.23064e+05 3.00385e+04 -9.30255e+04 Temperature Pressure (bar) Constr. rmsd 2.94200e+02 -3.61936e+01 1.86191e-04 DD step 243104999 load imb.: force 23.8% Step Time Lambda 243105000 4862100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02070e+03 1.19767e+04 1.59805e+01 4.50472e+01 -8.90574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42192e+04 -1.50303e+04 -1.23248e+05 3.06694e+04 -9.25790e+04 Temperature Pressure (bar) Constr. rmsd 3.00380e+02 -1.92721e+01 1.95836e-04 DD step 243109999 load imb.: force 22.4% Step Time Lambda 243110000 4862200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06520e+03 1.17812e+04 1.13661e+01 6.18443e+01 -8.86884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41742e+04 -1.49723e+04 -1.22915e+05 3.00537e+04 -9.28616e+04 Temperature Pressure (bar) Constr. rmsd 2.94349e+02 -3.43203e+01 1.93475e-04 DD step 243114999 load imb.: force 20.0% Step Time Lambda 243115000 4862300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11754e+03 1.21038e+04 1.45951e+01 6.25182e+01 -8.98418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43030e+04 -1.50782e+04 -1.23925e+05 3.03711e+04 -9.35535e+04 Temperature Pressure (bar) Constr. rmsd 2.97458e+02 4.74556e+01 1.99865e-04 DD step 243119999 load imb.: force 23.7% Step Time Lambda 243120000 4862400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70024e+03 1.21076e+04 1.97717e+01 6.39034e+01 -8.99104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40751e+04 -1.50669e+04 -1.24161e+05 3.02315e+04 -9.39295e+04 Temperature Pressure (bar) Constr. rmsd 2.96090e+02 -1.93620e+01 1.84160e-04 DD step 243124999 load imb.: force 20.4% Step Time Lambda 243125000 4862500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09027e+03 1.20574e+04 8.54546e+00 5.52130e+01 -8.88486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40852e+04 -1.50333e+04 -1.22756e+05 3.05035e+04 -9.22521e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 9.61265e+01 2.17471e-04 DD step 243129999 load imb.: force 21.9% Step Time Lambda 243130000 4862600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18041e+03 1.19519e+04 1.38796e+01 9.06959e+01 -8.90572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41443e+04 -1.51977e+04 -1.23162e+05 3.06206e+04 -9.25417e+04 Temperature Pressure (bar) Constr. rmsd 2.99901e+02 -5.46903e+01 1.91757e-04 DD step 243134999 load imb.: force 24.7% Step Time Lambda 243135000 4862700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03805e+03 1.18094e+04 3.54149e+01 4.65582e+01 -8.94091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40662e+04 -1.49250e+04 -1.23471e+05 3.10245e+04 -9.24463e+04 Temperature Pressure (bar) Constr. rmsd 3.03858e+02 3.95572e+01 2.07708e-04 DD step 243139999 load imb.: force 26.3% Step Time Lambda 243140000 4862800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05825e+03 1.20272e+04 2.03965e+01 5.69484e+01 -8.91234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38312e+04 -1.50440e+04 -1.22836e+05 3.07069e+04 -9.21290e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -1.08245e+02 1.95498e-04 DD step 243144999 load imb.: force 24.2% Step Time Lambda 243145000 4862900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94893e+03 1.19951e+04 1.56982e+01 7.83384e+01 -8.96094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42289e+04 -1.49586e+04 -1.23759e+05 3.08860e+04 -9.28728e+04 Temperature Pressure (bar) Constr. rmsd 3.02501e+02 4.40476e+01 2.00172e-04 DD step 243149999 load imb.: force 21.1% Step Time Lambda 243150000 4863000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97557e+03 1.17742e+04 1.18266e+01 5.92612e+01 -8.85698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41677e+04 -1.50187e+04 -1.22935e+05 3.06199e+04 -9.23154e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 9.77402e+01 1.92014e-04 DD step 243154999 load imb.: force 22.6% Step Time Lambda 243155000 4863100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80717e+03 1.18856e+04 1.30687e+01 5.85285e+01 -8.91247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35588e+04 -1.48523e+04 -1.22771e+05 3.03100e+04 -9.24614e+04 Temperature Pressure (bar) Constr. rmsd 2.96860e+02 -5.51689e+01 1.91805e-04 DD step 243159999 load imb.: force 21.5% Step Time Lambda 243160000 4863200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97877e+03 1.18400e+04 9.92136e+00 5.68423e+01 -8.87836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40459e+04 -1.51311e+04 -1.23075e+05 3.12181e+04 -9.18570e+04 Temperature Pressure (bar) Constr. rmsd 3.05753e+02 -2.44977e+01 2.09922e-04 DD step 243164999 load imb.: force 25.8% Step Time Lambda 243165000 4863300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17286e+03 1.18607e+04 2.08480e+01 5.85589e+01 -8.92926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40830e+04 -1.52204e+04 -1.23483e+05 3.10923e+04 -9.23908e+04 Temperature Pressure (bar) Constr. rmsd 3.04522e+02 -7.47183e+01 1.95323e-04 DD step 243169999 load imb.: force 22.5% Step Time Lambda 243170000 4863400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03918e+03 1.19477e+04 2.13403e+01 7.31226e+01 -8.92191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41535e+04 -1.50017e+04 -1.23293e+05 3.06542e+04 -9.26388e+04 Temperature Pressure (bar) Constr. rmsd 3.00231e+02 3.14838e+01 2.03214e-04 DD step 243174999 load imb.: force 19.4% Step Time Lambda 243175000 4863500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06381e+03 1.20347e+04 3.48265e+01 6.47197e+01 -8.86832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41272e+04 -1.50887e+04 -1.22701e+05 3.08832e+04 -9.18179e+04 Temperature Pressure (bar) Constr. rmsd 3.02474e+02 3.62351e+00 2.04121e-04 DD step 243179999 load imb.: force 27.0% Step Time Lambda 243180000 4863600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21547e+03 1.19081e+04 1.97246e+01 6.08059e+01 -8.89499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37733e+04 -1.50312e+04 -1.22550e+05 3.03798e+04 -9.21705e+04 Temperature Pressure (bar) Constr. rmsd 2.97543e+02 2.84624e+01 2.00620e-04 DD step 243184999 load imb.: force 23.8% Step Time Lambda 243185000 4863700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18871e+03 1.18123e+04 2.78640e+01 7.25419e+01 -8.92544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32550e+04 -1.50547e+04 -1.22463e+05 3.08712e+04 -9.15915e+04 Temperature Pressure (bar) Constr. rmsd 3.02356e+02 1.90358e+01 1.91744e-04 DD step 243189999 load imb.: force 22.4% Step Time Lambda 243190000 4863800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03146e+03 1.19851e+04 2.02511e+01 8.38780e+01 -8.88720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41372e+04 -1.50276e+04 -1.22916e+05 3.03987e+04 -9.25174e+04 Temperature Pressure (bar) Constr. rmsd 2.97728e+02 -1.42249e+01 2.02349e-04 DD step 243194999 load imb.: force 21.8% Step Time Lambda 243195000 4863900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88167e+03 1.18251e+04 2.45885e+01 7.00826e+01 -8.91579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31866e+04 -1.49708e+04 -1.22514e+05 3.03612e+04 -9.21527e+04 Temperature Pressure (bar) Constr. rmsd 2.97361e+02 3.04810e+00 2.05267e-04 DD step 243199999 load imb.: force 24.7% Step Time Lambda 243200000 4864000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05964e+03 1.19512e+04 1.80608e+01 6.19473e+01 -8.86372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41707e+04 -1.51170e+04 -1.22834e+05 3.08545e+04 -9.19796e+04 Temperature Pressure (bar) Constr. rmsd 3.02192e+02 -5.34360e+01 1.99191e-04 DD step 243204999 load imb.: force 21.1% Step Time Lambda 243205000 4864100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08739e+03 1.18676e+04 9.14369e+00 7.57144e+01 -8.92287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36260e+04 -1.50850e+04 -1.22900e+05 3.07410e+04 -9.21589e+04 Temperature Pressure (bar) Constr. rmsd 3.01081e+02 -3.00061e+00 1.92294e-04 DD step 243209999 load imb.: force 21.5% Step Time Lambda 243210000 4864200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88237e+03 1.18564e+04 1.43761e+01 6.76215e+01 -8.88584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40477e+04 -1.49216e+04 -1.23007e+05 3.06011e+04 -9.24059e+04 Temperature Pressure (bar) Constr. rmsd 2.99710e+02 2.85063e+01 1.89397e-04 DD step 243214999 load imb.: force 23.7% Step Time Lambda 243215000 4864300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99918e+03 1.19328e+04 5.99601e+00 4.93467e+01 -8.95239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39573e+04 -1.50609e+04 -1.23555e+05 3.06775e+04 -9.28773e+04 Temperature Pressure (bar) Constr. rmsd 3.00459e+02 -1.57624e+01 1.91619e-04 DD step 243219999 load imb.: force 22.7% Step Time Lambda 243220000 4864400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02417e+03 1.18588e+04 2.58927e+01 5.18297e+01 -8.96552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38130e+04 -1.49864e+04 -1.23494e+05 3.05396e+04 -9.29543e+04 Temperature Pressure (bar) Constr. rmsd 2.99108e+02 -2.65095e+01 1.94231e-04 DD step 243224999 load imb.: force 22.7% Step Time Lambda 243225000 4864500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00808e+03 1.21497e+04 1.93716e+01 6.06085e+01 -8.87368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39523e+04 -1.52305e+04 -1.22682e+05 3.08718e+04 -9.18100e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -6.83053e+01 1.87531e-04 DD step 243229999 load imb.: force 25.5% Step Time Lambda 243230000 4864600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17052e+03 1.19153e+04 1.76646e+01 4.29044e+01 -8.97044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40934e+04 -1.50521e+04 -1.23703e+05 3.08795e+04 -9.28239e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 -1.69704e+01 1.98551e-04 DD step 243234999 load imb.: force 20.4% Step Time Lambda 243235000 4864700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10531e+03 1.19491e+04 1.53383e+01 4.07513e+01 -8.94305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42888e+04 -1.50149e+04 -1.23624e+05 3.08328e+04 -9.27908e+04 Temperature Pressure (bar) Constr. rmsd 3.01980e+02 4.61027e+01 1.96225e-04 DD step 243239999 load imb.: force 22.8% Step Time Lambda 243240000 4864800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95839e+03 1.18343e+04 2.31199e+01 6.20109e+01 -8.91554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38082e+04 -1.50275e+04 -1.23113e+05 3.04723e+04 -9.26410e+04 Temperature Pressure (bar) Constr. rmsd 2.98449e+02 3.25064e+01 1.85640e-04 DD step 243244999 load imb.: force 25.5% Step Time Lambda 243245000 4864900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11346e+03 1.19193e+04 2.97684e+01 6.79364e+01 -8.91896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42781e+04 -1.51564e+04 -1.23494e+05 3.05634e+04 -9.29302e+04 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 -1.56485e+01 1.94863e-04 DD step 243249999 load imb.: force 20.7% Step Time Lambda 243250000 4865000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13865e+03 1.19149e+04 1.45128e+01 5.09759e+01 -8.92758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40637e+04 -1.50500e+04 -1.23271e+05 3.04018e+04 -9.28687e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 6.51408e+01 2.25241e-04 DD step 243254999 load imb.: force 20.8% Step Time Lambda 243255000 4865100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10780e+03 1.16364e+04 2.26425e+01 7.62063e+01 -8.98583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36855e+04 -1.49285e+04 -1.23629e+05 3.03273e+04 -9.33019e+04 Temperature Pressure (bar) Constr. rmsd 2.97029e+02 5.95052e+01 1.92656e-04 DD step 243259999 load imb.: force 21.9% Step Time Lambda 243260000 4865200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87784e+03 1.18955e+04 2.19581e+01 7.69327e+01 -8.87359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36241e+04 -1.49302e+04 -1.22418e+05 3.04681e+04 -9.19498e+04 Temperature Pressure (bar) Constr. rmsd 2.98408e+02 -3.03530e+01 1.99380e-04 DD step 243264999 load imb.: force 22.1% Step Time Lambda 243265000 4865300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96433e+03 1.19125e+04 3.27343e+01 8.23407e+01 -8.92738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36271e+04 -1.50015e+04 -1.22911e+05 3.06197e+04 -9.22908e+04 Temperature Pressure (bar) Constr. rmsd 2.99893e+02 3.93941e+00 2.05731e-04 DD step 243269999 load imb.: force 19.5% Step Time Lambda 243270000 4865400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07672e+03 1.21037e+04 1.12392e+01 6.97517e+01 -8.93461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40146e+04 -1.51599e+04 -1.23259e+05 3.10306e+04 -9.22286e+04 Temperature Pressure (bar) Constr. rmsd 3.03917e+02 1.75806e+00 1.95162e-04 DD step 243274999 load imb.: force 27.6% Step Time Lambda 243275000 4865500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13567e+03 1.19373e+04 6.01852e+00 5.96623e+01 -8.93875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41531e+04 -1.50458e+04 -1.23448e+05 3.04554e+04 -9.29923e+04 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 1.21150e+02 2.00385e-04 DD step 243279999 load imb.: force 21.9% Step Time Lambda 243280000 4865600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97535e+03 1.17880e+04 1.95403e+01 7.28613e+01 -8.94248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32456e+04 -1.50046e+04 -1.22819e+05 3.08918e+04 -9.19273e+04 Temperature Pressure (bar) Constr. rmsd 3.02558e+02 -2.52432e+01 2.06847e-04 DD step 243284999 load imb.: force 20.7% Step Time Lambda 243285000 4865700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87314e+03 1.21322e+04 1.21375e+01 5.83083e+01 -8.91361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42113e+04 -1.51713e+04 -1.23443e+05 3.04436e+04 -9.29992e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 -2.75628e+01 1.99398e-04 DD step 243289999 load imb.: force 20.4% Step Time Lambda 243290000 4865800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95280e+03 1.20327e+04 1.92173e+01 6.92488e+01 -8.92380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40003e+04 -1.50863e+04 -1.23251e+05 3.06197e+04 -9.26309e+04 Temperature Pressure (bar) Constr. rmsd 2.99892e+02 8.07121e+00 2.00992e-04 DD step 243294999 load imb.: force 24.6% Step Time Lambda 243295000 4865900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93712e+03 1.18289e+04 1.56129e+01 6.67495e+01 -8.90747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37552e+04 -1.50965e+04 -1.23078e+05 3.02588e+04 -9.28192e+04 Temperature Pressure (bar) Constr. rmsd 2.96358e+02 -5.86311e+01 1.98156e-04 DD step 243299999 load imb.: force 21.1% Step Time Lambda 243300000 4866000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16377e+03 1.20514e+04 1.83145e+01 6.00514e+01 -8.96735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38653e+04 -1.50759e+04 -1.23321e+05 3.06149e+04 -9.27063e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 1.49112e+01 2.04254e-04 DD step 243304999 load imb.: force 22.3% Step Time Lambda 243305000 4866100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06789e+03 1.18817e+04 1.22549e+01 5.83429e+01 -8.94570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36869e+04 -1.49828e+04 -1.23107e+05 3.07411e+04 -9.23655e+04 Temperature Pressure (bar) Constr. rmsd 3.01082e+02 -3.59909e+01 2.01338e-04 DD step 243309999 load imb.: force 26.2% Step Time Lambda 243310000 4866200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14094e+03 1.18331e+04 1.74913e+01 5.99595e+01 -8.92303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32925e+04 -1.49854e+04 -1.22457e+05 3.04238e+04 -9.20330e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 -5.40037e+01 1.97835e-04 DD step 243314999 load imb.: force 24.4% Step Time Lambda 243315000 4866300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13597e+03 1.17846e+04 8.43769e+00 5.47851e+01 -8.93935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40742e+04 -1.49936e+04 -1.23478e+05 3.10123e+04 -9.24652e+04 Temperature Pressure (bar) Constr. rmsd 3.03738e+02 7.58151e+01 1.92746e-04 DD step 243319999 load imb.: force 21.7% Step Time Lambda 243320000 4866400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11628e+03 1.17086e+04 1.94342e+01 7.01115e+01 -8.96631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27624e+04 -1.49814e+04 -1.22492e+05 3.02804e+04 -9.22120e+04 Temperature Pressure (bar) Constr. rmsd 2.96570e+02 -5.06754e+01 1.96314e-04 DD step 243324999 load imb.: force 25.5% Step Time Lambda 243325000 4866500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23343e+03 1.19480e+04 9.12082e+00 5.03778e+01 -8.86160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39131e+04 -1.52066e+04 -1.22495e+05 3.07359e+04 -9.17589e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -1.10997e+02 2.08292e-04 DD step 243329999 load imb.: force 21.3% Step Time Lambda 243330000 4866600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96193e+03 1.20950e+04 3.42301e+01 5.82236e+01 -8.96842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.51463e+04 -1.23654e+05 3.06354e+04 -9.30189e+04 Temperature Pressure (bar) Constr. rmsd 3.00047e+02 -3.37685e+01 1.99409e-04 DD step 243334999 load imb.: force 26.4% Step Time Lambda 243335000 4866700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13937e+03 1.17208e+04 1.70508e+01 5.55844e+01 -8.92120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36539e+04 -1.49490e+04 -1.22882e+05 3.04141e+04 -9.24681e+04 Temperature Pressure (bar) Constr. rmsd 2.97879e+02 2.45289e+01 1.97618e-04 DD step 243339999 load imb.: force 24.5% Step Time Lambda 243340000 4866800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11616e+03 1.19873e+04 5.01069e+00 4.22351e+01 -8.92532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40333e+04 -1.49824e+04 -1.23118e+05 3.01034e+04 -9.30148e+04 Temperature Pressure (bar) Constr. rmsd 2.94836e+02 -5.79734e+01 1.95740e-04 DD step 243344999 load imb.: force 27.6% Step Time Lambda 243345000 4866900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92674e+03 1.20038e+04 3.07808e+01 6.07957e+01 -8.90889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38107e+04 -1.50488e+04 -1.22926e+05 3.03909e+04 -9.25354e+04 Temperature Pressure (bar) Constr. rmsd 2.97652e+02 -4.15265e+01 2.00310e-04 DD step 243349999 load imb.: force 21.2% Step Time Lambda 243350000 4867000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98031e+03 1.17909e+04 2.89859e+01 5.76519e+01 -8.90825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40554e+04 -1.49719e+04 -1.23252e+05 3.00525e+04 -9.31994e+04 Temperature Pressure (bar) Constr. rmsd 2.94338e+02 7.70992e+01 1.90045e-04 DD step 243354999 load imb.: force 22.9% Step Time Lambda 243355000 4867100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17038e+03 1.21354e+04 2.51849e+01 6.26278e+01 -8.96379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44610e+04 -1.52133e+04 -1.23918e+05 3.05237e+04 -9.33948e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 2.24208e+01 1.96560e-04 DD step 243359999 load imb.: force 26.0% Step Time Lambda 243360000 4867200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04449e+03 1.18251e+04 2.35807e+01 5.61675e+01 -8.88976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36713e+04 -1.50129e+04 -1.22632e+05 3.06270e+04 -9.20054e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 4.70231e+01 2.03588e-04 DD step 243364999 load imb.: force 23.9% Step Time Lambda 243365000 4867300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01320e+03 1.18913e+04 1.64092e+01 7.13122e+01 -8.95101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38148e+04 -1.51381e+04 -1.23471e+05 3.08736e+04 -9.25971e+04 Temperature Pressure (bar) Constr. rmsd 3.02380e+02 -5.28911e+01 2.03347e-04 DD step 243369999 load imb.: force 25.6% Step Time Lambda 243370000 4867400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13931e+03 1.18536e+04 2.99079e+01 5.21635e+01 -8.92233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43416e+04 -1.49972e+04 -1.23487e+05 3.04144e+04 -9.30727e+04 Temperature Pressure (bar) Constr. rmsd 2.97882e+02 -5.43584e+01 2.01317e-04 DD step 243374999 load imb.: force 21.6% Step Time Lambda 243375000 4867500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12160e+03 1.19001e+04 2.34206e+01 5.44048e+01 -8.91449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40848e+04 -1.50599e+04 -1.23190e+05 3.00782e+04 -9.31118e+04 Temperature Pressure (bar) Constr. rmsd 2.94589e+02 -2.51835e+01 1.87518e-04 DD step 243379999 load imb.: force 24.6% Step Time Lambda 243380000 4867600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04685e+03 1.19180e+04 1.47816e+01 5.81040e+01 -8.89217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41810e+04 -1.50587e+04 -1.23124e+05 3.08773e+04 -9.22464e+04 Temperature Pressure (bar) Constr. rmsd 3.02416e+02 8.38983e+00 1.93020e-04 DD step 243384999 load imb.: force 24.0% Step Time Lambda 243385000 4867700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11628e+03 1.20618e+04 1.02909e+01 5.91754e+01 -8.92039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45689e+04 -1.50318e+04 -1.23557e+05 3.03178e+04 -9.32391e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 1.22141e+01 1.94471e-04 DD step 243389999 load imb.: force 20.8% Step Time Lambda 243390000 4867800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09244e+03 1.19433e+04 1.41779e+01 7.07784e+01 -8.90847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37568e+04 -1.50696e+04 -1.22790e+05 3.02750e+04 -9.25154e+04 Temperature Pressure (bar) Constr. rmsd 2.96517e+02 3.25801e+01 2.11622e-04 DD step 243394999 load imb.: force 18.0% Step Time Lambda 243395000 4867900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16600e+03 1.17784e+04 7.13313e+00 6.26324e+01 -8.97207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35186e+04 -1.51000e+04 -1.23325e+05 3.06852e+04 -9.26398e+04 Temperature Pressure (bar) Constr. rmsd 3.00534e+02 -1.02680e+02 2.00386e-04 DD step 243399999 load imb.: force 25.5% Step Time Lambda 243400000 4868000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09702e+03 1.18245e+04 9.41604e+00 5.55061e+01 -8.88280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40243e+04 -1.50790e+04 -1.22945e+05 3.07918e+04 -9.21531e+04 Temperature Pressure (bar) Constr. rmsd 3.01578e+02 1.24113e+02 1.96315e-04 DD step 243404999 load imb.: force 22.9% Step Time Lambda 243405000 4868100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11668e+03 1.18490e+04 1.98648e+01 6.86477e+01 -8.88614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43025e+04 -1.50681e+04 -1.23178e+05 3.00928e+04 -9.30850e+04 Temperature Pressure (bar) Constr. rmsd 2.94732e+02 3.80016e+01 1.92841e-04 DD step 243409999 load imb.: force 21.5% Step Time Lambda 243410000 4868200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98429e+03 1.16889e+04 2.70260e+01 6.00360e+01 -8.89665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39581e+04 -1.49739e+04 -1.23138e+05 3.06831e+04 -9.24552e+04 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 -3.90548e+01 1.88788e-04 DD step 243414999 load imb.: force 20.3% Step Time Lambda 243415000 4868300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13280e+03 1.19557e+04 9.32961e+00 4.62399e+01 -8.89664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40501e+04 -1.50197e+04 -1.22892e+05 3.07688e+04 -9.21233e+04 Temperature Pressure (bar) Constr. rmsd 3.01353e+02 -1.30407e+01 1.94782e-04 DD step 243419999 load imb.: force 22.7% Step Time Lambda 243420000 4868400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97813e+03 1.20047e+04 1.76242e+01 6.55850e+01 -8.90272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46426e+04 -1.51217e+04 -1.23725e+05 3.09191e+04 -9.28063e+04 Temperature Pressure (bar) Constr. rmsd 3.02825e+02 8.64776e+01 1.91295e-04 DD step 243424999 load imb.: force 20.9% Step Time Lambda 243425000 4868500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90402e+03 1.19566e+04 1.28143e+01 6.92884e+01 -8.90612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43446e+04 -1.50292e+04 -1.23492e+05 3.04070e+04 -9.30852e+04 Temperature Pressure (bar) Constr. rmsd 2.97809e+02 3.01966e+01 1.82818e-04 DD step 243429999 load imb.: force 20.5% Step Time Lambda 243430000 4868600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01103e+03 1.19203e+04 1.58528e+01 6.14163e+01 -8.92404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38956e+04 -1.50413e+04 -1.23169e+05 3.04693e+04 -9.26994e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 1.18962e+02 1.88980e-04 DD step 243434999 load imb.: force 24.8% Step Time Lambda 243435000 4868700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00106e+03 1.19268e+04 1.65449e+01 6.74790e+01 -8.89175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39374e+04 -1.49729e+04 -1.22816e+05 3.04096e+04 -9.24063e+04 Temperature Pressure (bar) Constr. rmsd 2.97835e+02 -1.49866e+01 1.85416e-04 DD step 243439999 load imb.: force 20.8% Step Time Lambda 243440000 4868800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18504e+03 1.20103e+04 2.50056e+01 6.49055e+01 -8.89350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39746e+04 -1.49398e+04 -1.22564e+05 3.06118e+04 -9.19524e+04 Temperature Pressure (bar) Constr. rmsd 2.99815e+02 -3.79259e+01 1.94965e-04 DD step 243444999 load imb.: force 21.4% Step Time Lambda 243445000 4868900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00367e+03 1.18905e+04 1.78723e+01 6.77453e+01 -8.94068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40151e+04 -1.49326e+04 -1.23375e+05 3.05704e+04 -9.28042e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 4.42990e+01 1.90341e-04 DD step 243449999 load imb.: force 21.1% Step Time Lambda 243450000 4869000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01298e+03 1.19772e+04 1.69738e+01 4.22107e+01 -8.94532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38360e+04 -1.50148e+04 -1.23255e+05 3.09907e+04 -9.22639e+04 Temperature Pressure (bar) Constr. rmsd 3.03526e+02 1.62835e+01 1.95994e-04 DD step 243454999 load imb.: force 22.8% Step Time Lambda 243455000 4869100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03982e+03 1.18591e+04 2.12738e+01 5.25371e+01 -8.85539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42064e+04 -1.50106e+04 -1.22798e+05 3.04241e+04 -9.23740e+04 Temperature Pressure (bar) Constr. rmsd 2.97977e+02 7.14781e+01 1.94709e-04 DD step 243459999 load imb.: force 26.2% Step Time Lambda 243460000 4869200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96919e+03 1.19741e+04 1.31001e+01 7.20554e+01 -8.91090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43236e+04 -1.51851e+04 -1.23589e+05 3.05465e+04 -9.30427e+04 Temperature Pressure (bar) Constr. rmsd 2.99176e+02 -4.83597e+01 1.92517e-04 DD step 243464999 load imb.: force 23.3% Step Time Lambda 243465000 4869300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12253e+03 1.19755e+04 1.53940e+01 6.02280e+01 -8.90406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34627e+04 -1.48706e+04 -1.22200e+05 3.09862e+04 -9.12139e+04 Temperature Pressure (bar) Constr. rmsd 3.03483e+02 -3.50308e+01 1.98115e-04 DD step 243469999 load imb.: force 23.9% Step Time Lambda 243470000 4869400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16325e+03 1.20881e+04 1.95181e+01 8.15324e+01 -8.95232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42992e+04 -1.50943e+04 -1.23564e+05 3.06062e+04 -9.29581e+04 Temperature Pressure (bar) Constr. rmsd 2.99761e+02 -9.58761e+01 1.90111e-04 DD step 243474999 load imb.: force 22.9% Step Time Lambda 243475000 4869500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09561e+03 1.19017e+04 1.19647e+01 6.07200e+01 -8.93499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40850e+04 -1.50410e+04 -1.23406e+05 3.07705e+04 -9.26354e+04 Temperature Pressure (bar) Constr. rmsd 3.01370e+02 -3.90529e+01 2.04103e-04 DD step 243479999 load imb.: force 29.2% Step Time Lambda 243480000 4869600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14582e+03 1.17230e+04 1.10888e+01 5.76414e+01 -8.91129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34560e+04 -1.51124e+04 -1.22744e+05 3.03520e+04 -9.23917e+04 Temperature Pressure (bar) Constr. rmsd 2.97271e+02 -4.69989e+00 1.97327e-04 DD step 243484999 load imb.: force 23.1% Step Time Lambda 243485000 4869700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11868e+03 1.20496e+04 2.73783e+01 6.61824e+01 -8.96010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42858e+04 -1.50960e+04 -1.23721e+05 3.06640e+04 -9.30570e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 8.09311e+01 1.93797e-04 DD step 243489999 load imb.: force 23.9% Step Time Lambda 243490000 4869800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07208e+03 1.21792e+04 1.48073e+01 7.38553e+01 -8.91857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48305e+04 -1.51452e+04 -1.23822e+05 3.10054e+04 -9.28162e+04 Temperature Pressure (bar) Constr. rmsd 3.03670e+02 -4.33875e+01 2.10987e-04 DD step 243494999 load imb.: force 27.0% Step Time Lambda 243495000 4869900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96933e+03 1.18176e+04 1.05404e+01 6.71307e+01 -8.91361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44298e+04 -1.51241e+04 -1.23825e+05 3.03642e+04 -9.34613e+04 Temperature Pressure (bar) Constr. rmsd 2.97390e+02 1.51653e+00 1.96814e-04 DD step 243499999 load imb.: force 19.9% Step Time Lambda 243500000 4870000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31884e+03 1.21299e+04 2.12498e+01 6.90325e+01 -8.92569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46846e+04 -1.51957e+04 -1.23598e+05 3.10304e+04 -9.25678e+04 Temperature Pressure (bar) Constr. rmsd 3.03915e+02 1.07998e+02 1.96138e-04 DD step 243504999 load imb.: force 21.5% Step Time Lambda 243505000 4870100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02878e+03 1.18675e+04 1.09845e+01 4.87772e+01 -8.93817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.51598e+04 -1.23848e+05 3.04315e+04 -9.34161e+04 Temperature Pressure (bar) Constr. rmsd 2.98050e+02 6.21078e+00 1.95695e-04 DD step 243509999 load imb.: force 22.3% Step Time Lambda 243510000 4870200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01465e+03 1.16625e+04 2.96127e+01 6.56337e+01 -8.92526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35168e+04 -1.48683e+04 -1.22865e+05 3.04581e+04 -9.24074e+04 Temperature Pressure (bar) Constr. rmsd 2.98310e+02 -5.72325e+01 1.84867e-04 DD step 243514999 load imb.: force 22.1% Step Time Lambda 243515000 4870300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82923e+03 1.19952e+04 2.80195e+01 6.68345e+01 -8.93163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41924e+04 -1.50319e+04 -1.23621e+05 3.06834e+04 -9.29380e+04 Temperature Pressure (bar) Constr. rmsd 3.00516e+02 1.10046e+01 1.95297e-04 DD step 243519999 load imb.: force 21.0% Step Time Lambda 243520000 4870400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02237e+03 1.19290e+04 1.43678e+01 6.61289e+01 -8.97217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38457e+04 -1.50453e+04 -1.23581e+05 3.10177e+04 -9.25631e+04 Temperature Pressure (bar) Constr. rmsd 3.03791e+02 -6.83232e+01 2.05316e-04 DD step 243524999 load imb.: force 22.8% Step Time Lambda 243525000 4870500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00017e+03 1.20192e+04 5.65707e+00 7.50981e+01 -8.85231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44578e+04 -1.50070e+04 -1.22888e+05 3.13271e+04 -9.15607e+04 Temperature Pressure (bar) Constr. rmsd 3.06821e+02 -3.96686e+01 2.00235e-04 DD step 243529999 load imb.: force 23.5% Step Time Lambda 243530000 4870600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07285e+03 1.20857e+04 8.72149e+00 6.64466e+01 -8.90679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45372e+04 -1.51469e+04 -1.23518e+05 3.04449e+04 -9.30734e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 -1.31151e+01 1.89288e-04 DD step 243534999 load imb.: force 21.2% Step Time Lambda 243535000 4870700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14991e+03 1.20803e+04 1.58609e+01 5.12846e+01 -8.92975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40149e+04 -1.50455e+04 -1.23061e+05 3.07808e+04 -9.22798e+04 Temperature Pressure (bar) Constr. rmsd 3.01470e+02 -5.36259e+01 1.93347e-04 DD step 243539999 load imb.: force 21.5% Step Time Lambda 243540000 4870800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14398e+03 1.20388e+04 1.88954e+01 5.57293e+01 -8.92347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42155e+04 -1.50354e+04 -1.23228e+05 3.02720e+04 -9.29562e+04 Temperature Pressure (bar) Constr. rmsd 2.96487e+02 -1.38437e+01 1.83240e-04 Writing checkpoint, step 243544970 at Thu Apr 9 16:54:43 2015 DD step 243544999 load imb.: force 21.8% Step Time Lambda 243545000 4870900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93898e+03 1.20329e+04 2.04779e+01 7.88575e+01 -8.89190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38251e+04 -1.49682e+04 -1.22641e+05 3.04692e+04 -9.21720e+04 Temperature Pressure (bar) Constr. rmsd 2.98419e+02 1.33779e+01 2.00773e-04 DD step 243549999 load imb.: force 20.5% Step Time Lambda 243550000 4871000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00138e+03 1.18916e+04 1.71531e+01 7.09577e+01 -8.94634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35174e+04 -1.47881e+04 -1.22788e+05 3.08272e+04 -9.19607e+04 Temperature Pressure (bar) Constr. rmsd 3.01925e+02 8.78695e+00 1.89268e-04 DD step 243554999 load imb.: force 19.9% Step Time Lambda 243555000 4871100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16212e+03 1.21334e+04 3.14487e+01 6.88166e+01 -8.88454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48548e+04 -1.52590e+04 -1.23563e+05 3.06858e+04 -9.28776e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 1.18818e+00 1.98978e-04 DD step 243559999 load imb.: force 20.2% Step Time Lambda 243560000 4871200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22876e+03 1.16010e+04 1.73812e+01 5.06482e+01 -8.95182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38156e+04 -1.49319e+04 -1.23368e+05 3.03724e+04 -9.29956e+04 Temperature Pressure (bar) Constr. rmsd 2.97470e+02 -2.21431e+00 2.01864e-04 DD step 243564999 load imb.: force 23.5% Step Time Lambda 243565000 4871300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09187e+03 1.18814e+04 2.83182e+01 5.78723e+01 -8.89379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43460e+04 -1.50147e+04 -1.23239e+05 3.03161e+04 -9.29230e+04 Temperature Pressure (bar) Constr. rmsd 2.96919e+02 4.29584e+01 1.97091e-04 DD step 243569999 load imb.: force 21.0% Step Time Lambda 243570000 4871400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07233e+03 1.19358e+04 1.95364e+01 3.71702e+01 -8.92268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36510e+04 -1.50837e+04 -1.22897e+05 3.06415e+04 -9.22552e+04 Temperature Pressure (bar) Constr. rmsd 3.00106e+02 -8.50388e+00 1.88359e-04 DD step 243574999 load imb.: force 23.2% Step Time Lambda 243575000 4871500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00832e+03 1.17779e+04 2.99967e+01 5.96176e+01 -8.90384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40681e+04 -1.50959e+04 -1.23327e+05 3.04215e+04 -9.29051e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 2.13512e+01 2.02304e-04 DD step 243579999 load imb.: force 21.9% Step Time Lambda 243580000 4871600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94763e+03 1.17811e+04 1.28211e+01 7.67757e+01 -8.91113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33596e+04 -1.48938e+04 -1.22546e+05 3.03702e+04 -9.21763e+04 Temperature Pressure (bar) Constr. rmsd 2.97449e+02 -2.31083e+01 1.83575e-04 DD step 243584999 load imb.: force 20.7% Step Time Lambda 243585000 4871700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07419e+03 1.19913e+04 2.33755e+01 7.12718e+01 -8.94543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39618e+04 -1.51197e+04 -1.23376e+05 3.09355e+04 -9.24401e+04 Temperature Pressure (bar) Constr. rmsd 3.02985e+02 -4.64674e+01 1.97423e-04 DD step 243589999 load imb.: force 21.5% Step Time Lambda 243590000 4871800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13318e+03 1.17022e+04 1.12808e+01 8.90002e+01 -8.94195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35148e+04 -1.48713e+04 -1.22870e+05 3.03137e+04 -9.25563e+04 Temperature Pressure (bar) Constr. rmsd 2.96896e+02 3.25996e+01 1.92562e-04 DD step 243594999 load imb.: force 28.2% Step Time Lambda 243595000 4871900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18604e+03 1.17433e+04 1.52303e+01 4.87887e+01 -8.88083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35093e+04 -1.49776e+04 -1.22302e+05 3.10761e+04 -9.12258e+04 Temperature Pressure (bar) Constr. rmsd 3.04363e+02 4.71368e+01 1.90249e-04 DD step 243599999 load imb.: force 23.8% Step Time Lambda 243600000 4872000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07091e+03 1.19730e+04 2.25176e+01 5.43159e+01 -8.91345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41289e+04 -1.50069e+04 -1.23150e+05 3.01951e+04 -9.29545e+04 Temperature Pressure (bar) Constr. rmsd 2.95734e+02 -8.00581e+01 2.06626e-04 DD step 243604999 load imb.: force 29.8% Step Time Lambda 243605000 4872100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11310e+03 1.21384e+04 3.77732e+01 5.01046e+01 -8.94993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40501e+04 -1.51967e+04 -1.23407e+05 3.08292e+04 -9.25775e+04 Temperature Pressure (bar) Constr. rmsd 3.01945e+02 4.81281e+01 1.98565e-04 DD step 243609999 load imb.: force 21.8% Step Time Lambda 243610000 4872200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21008e+03 1.18424e+04 1.32005e+01 6.71395e+01 -8.94597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37762e+04 -1.50910e+04 -1.23194e+05 3.02627e+04 -9.29314e+04 Temperature Pressure (bar) Constr. rmsd 2.96396e+02 1.07579e+01 1.88702e-04 DD step 243614999 load imb.: force 19.2% Step Time Lambda 243615000 4872300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23794e+03 1.17009e+04 2.12702e+01 3.98068e+01 -8.93734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36036e+04 -1.50326e+04 -1.23010e+05 3.10276e+04 -9.19821e+04 Temperature Pressure (bar) Constr. rmsd 3.03887e+02 -1.11283e+01 2.04958e-04 DD step 243619999 load imb.: force 20.6% Step Time Lambda 243620000 4872400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01027e+03 1.20295e+04 1.47302e+01 6.17929e+01 -8.90360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38556e+04 -1.51448e+04 -1.22920e+05 3.04083e+04 -9.25118e+04 Temperature Pressure (bar) Constr. rmsd 2.97822e+02 -3.86664e+01 1.93440e-04 DD step 243624999 load imb.: force 20.8% Step Time Lambda 243625000 4872500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88385e+03 1.19286e+04 9.14293e+00 7.88545e+01 -8.93071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40454e+04 -1.48996e+04 -1.23352e+05 3.08526e+04 -9.24991e+04 Temperature Pressure (bar) Constr. rmsd 3.02174e+02 3.48456e+01 2.10337e-04 DD step 243629999 load imb.: force 24.0% Step Time Lambda 243630000 4872600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00324e+03 1.18549e+04 1.65165e+01 4.98002e+01 -8.88593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35505e+04 -1.50816e+04 -1.22567e+05 3.07359e+04 -9.18312e+04 Temperature Pressure (bar) Constr. rmsd 3.01030e+02 -4.68583e+01 2.06247e-04 DD step 243634999 load imb.: force 21.9% Step Time Lambda 243635000 4872700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13137e+03 1.18190e+04 1.67157e+01 5.29021e+01 -8.91367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39538e+04 -1.50719e+04 -1.23142e+05 3.05550e+04 -9.25874e+04 Temperature Pressure (bar) Constr. rmsd 2.99259e+02 4.67885e+01 1.91979e-04 DD step 243639999 load imb.: force 25.8% Step Time Lambda 243640000 4872800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98285e+03 1.19142e+04 1.46177e+01 4.40047e+01 -8.93134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39522e+04 -1.49767e+04 -1.23286e+05 3.04316e+04 -9.28548e+04 Temperature Pressure (bar) Constr. rmsd 2.98051e+02 -6.89049e+01 1.97871e-04 DD step 243644999 load imb.: force 22.2% Step Time Lambda 243645000 4872900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10212e+03 1.17998e+04 1.12959e+01 5.59137e+01 -8.96597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38004e+04 -1.51321e+04 -1.23623e+05 3.02470e+04 -9.33761e+04 Temperature Pressure (bar) Constr. rmsd 2.96242e+02 -5.55881e+01 1.86563e-04 DD step 243649999 load imb.: force 20.7% Step Time Lambda 243650000 4873000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08117e+03 1.19922e+04 1.54490e+01 4.65280e+01 -8.93122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37357e+04 -1.49190e+04 -1.22832e+05 3.02426e+04 -9.25890e+04 Temperature Pressure (bar) Constr. rmsd 2.96199e+02 3.75951e+01 1.96924e-04 DD step 243654999 load imb.: force 24.7% Step Time Lambda 243655000 4873100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13588e+03 1.19734e+04 1.39053e+01 5.97908e+01 -8.99432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42812e+04 -1.50355e+04 -1.24077e+05 3.10825e+04 -9.29944e+04 Temperature Pressure (bar) Constr. rmsd 3.04425e+02 -7.77941e+01 1.96280e-04 DD step 243659999 load imb.: force 21.2% Step Time Lambda 243660000 4873200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04035e+03 1.17303e+04 1.74578e+01 4.81895e+01 -8.99883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34280e+04 -1.50998e+04 -1.23680e+05 3.08264e+04 -9.28535e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 -1.14622e+02 2.04931e-04 DD step 243664999 load imb.: force 22.7% Step Time Lambda 243665000 4873300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17999e+03 1.18925e+04 3.17327e+01 5.78075e+01 -8.98556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42812e+04 -1.50347e+04 -1.24010e+05 3.05824e+04 -9.34272e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 -5.68591e+01 1.99261e-04 DD step 243669999 load imb.: force 22.2% Step Time Lambda 243670000 4873400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91622e+03 1.18484e+04 1.28081e+01 5.61977e+01 -8.95503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42769e+04 -1.49683e+04 -1.23962e+05 3.08321e+04 -9.31299e+04 Temperature Pressure (bar) Constr. rmsd 3.01973e+02 8.14579e+00 1.96153e-04 DD step 243674999 load imb.: force 22.9% Step Time Lambda 243675000 4873500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12588e+03 1.20151e+04 2.82471e+01 6.38739e+01 -8.96148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39729e+04 -1.49873e+04 -1.23342e+05 3.06552e+04 -9.26867e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 -3.34343e+01 1.92108e-04 DD step 243679999 load imb.: force 20.6% Step Time Lambda 243680000 4873600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05754e+03 1.18682e+04 3.29871e+01 5.35089e+01 -8.99291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37210e+04 -1.49761e+04 -1.23614e+05 3.04008e+04 -9.32131e+04 Temperature Pressure (bar) Constr. rmsd 2.97749e+02 -9.17108e+01 1.96619e-04 DD step 243684999 load imb.: force 22.0% Step Time Lambda 243685000 4873700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86425e+03 1.19126e+04 1.71951e+01 4.63595e+01 -8.92645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37968e+04 -1.50918e+04 -1.23313e+05 3.03492e+04 -9.29634e+04 Temperature Pressure (bar) Constr. rmsd 2.97243e+02 -7.94910e+01 1.91557e-04 DD step 243689999 load imb.: force 21.5% Step Time Lambda 243690000 4873800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02797e+03 1.17939e+04 8.34723e+00 4.51007e+01 -8.93403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39482e+04 -1.49883e+04 -1.23401e+05 3.04501e+04 -9.29513e+04 Temperature Pressure (bar) Constr. rmsd 2.98232e+02 -1.73741e+01 1.98196e-04 DD step 243694999 load imb.: force 20.6% Step Time Lambda 243695000 4873900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06072e+03 1.18830e+04 2.29687e+01 6.94141e+01 -8.91700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42210e+04 -1.51041e+04 -1.23459e+05 3.08198e+04 -9.26392e+04 Temperature Pressure (bar) Constr. rmsd 3.01852e+02 -3.38339e+01 1.96166e-04 DD step 243699999 load imb.: force 22.8% Step Time Lambda 243700000 4874000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24438e+03 1.18647e+04 1.75424e+01 3.95084e+01 -8.97393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34701e+04 -1.51023e+04 -1.23146e+05 3.02280e+04 -9.29176e+04 Temperature Pressure (bar) Constr. rmsd 2.96056e+02 -3.42949e+01 1.83224e-04 DD step 243704999 load imb.: force 22.5% Step Time Lambda 243705000 4874100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86695e+03 1.19328e+04 1.75020e+01 3.80081e+01 -8.90078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40738e+04 -1.48175e+04 -1.23044e+05 3.10378e+04 -9.20060e+04 Temperature Pressure (bar) Constr. rmsd 3.03988e+02 -1.57478e+01 1.98109e-04 DD step 243709999 load imb.: force 23.1% Step Time Lambda 243710000 4874200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05813e+03 1.18402e+04 2.29293e+01 5.95086e+01 -8.88142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31286e+04 -1.50666e+04 -1.22029e+05 3.07742e+04 -9.12545e+04 Temperature Pressure (bar) Constr. rmsd 3.01406e+02 1.40893e+00 1.94771e-04 DD step 243714999 load imb.: force 22.5% Step Time Lambda 243715000 4874300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07508e+03 1.20380e+04 2.04795e+01 4.40299e+01 -8.97047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36753e+04 -1.50285e+04 -1.23231e+05 3.01789e+04 -9.30521e+04 Temperature Pressure (bar) Constr. rmsd 2.95575e+02 -2.17673e+00 1.89629e-04 DD step 243719999 load imb.: force 23.4% Step Time Lambda 243720000 4874400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13827e+03 1.19335e+04 1.97682e+01 4.56047e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41518e+04 -1.50293e+04 -1.23391e+05 3.06615e+04 -9.27293e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 4.52229e+01 1.91620e-04 DD step 243724999 load imb.: force 22.5% Step Time Lambda 243725000 4874500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09669e+03 1.20426e+04 2.44172e+01 6.62756e+01 -8.93583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42828e+04 -1.52036e+04 -1.23615e+05 3.04344e+04 -9.31802e+04 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 1.79114e+01 1.97901e-04 DD step 243729999 load imb.: force 24.1% Step Time Lambda 243730000 4874600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93369e+03 1.21141e+04 2.26291e+01 5.77373e+01 -8.94681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44382e+04 -1.51361e+04 -1.23914e+05 3.12731e+04 -9.26411e+04 Temperature Pressure (bar) Constr. rmsd 3.06292e+02 -4.26831e+01 2.03726e-04 DD step 243734999 load imb.: force 21.1% Step Time Lambda 243735000 4874700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94706e+03 1.18202e+04 1.71683e+01 6.90270e+01 -8.93640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37254e+04 -1.47422e+04 -1.22978e+05 3.04563e+04 -9.25218e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 -6.59506e+01 2.08044e-04 DD step 243739999 load imb.: force 20.9% Step Time Lambda 243740000 4874800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14874e+03 1.17938e+04 8.96241e+00 6.13689e+01 -8.91612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38030e+04 -1.49333e+04 -1.22885e+05 3.06743e+04 -9.22104e+04 Temperature Pressure (bar) Constr. rmsd 3.00427e+02 -4.86979e+00 1.90103e-04 DD step 243744999 load imb.: force 21.4% Step Time Lambda 243745000 4874900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13709e+03 1.18085e+04 1.73699e+01 8.56493e+01 -8.91656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41200e+04 -1.49585e+04 -1.23196e+05 3.08372e+04 -9.23584e+04 Temperature Pressure (bar) Constr. rmsd 3.02023e+02 5.19228e+01 1.96155e-04 DD step 243749999 load imb.: force 19.7% Step Time Lambda 243750000 4875000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11665e+03 1.18841e+04 1.16959e+01 4.42547e+01 -8.91348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39614e+04 -1.50177e+04 -1.23057e+05 3.11151e+04 -9.19421e+04 Temperature Pressure (bar) Constr. rmsd 3.04745e+02 1.19850e+01 2.00823e-04 DD step 243754999 load imb.: force 21.7% Step Time Lambda 243755000 4875100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02814e+03 1.19566e+04 1.46157e+01 4.43481e+01 -8.94651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32635e+04 -1.48608e+04 -1.22546e+05 3.10282e+04 -9.15175e+04 Temperature Pressure (bar) Constr. rmsd 3.03893e+02 -3.24415e+01 1.97117e-04 DD step 243759999 load imb.: force 20.6% Step Time Lambda 243760000 4875200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14369e+03 1.20380e+04 2.27796e+01 5.02925e+01 -8.99417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44885e+04 -1.49962e+04 -1.24172e+05 3.06123e+04 -9.35592e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 -5.86509e+01 1.95203e-04 DD step 243764999 load imb.: force 24.1% Step Time Lambda 243765000 4875300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04811e+03 1.18085e+04 1.58591e+01 5.16256e+01 -8.97086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37341e+04 -1.47939e+04 -1.23313e+05 3.06269e+04 -9.26856e+04 Temperature Pressure (bar) Constr. rmsd 2.99963e+02 4.21093e+01 1.89244e-04 DD step 243769999 load imb.: force 20.3% Step Time Lambda 243770000 4875400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11264e+03 1.19705e+04 1.96063e+01 4.42771e+01 -8.91876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41902e+04 -1.51186e+04 -1.23349e+05 3.07020e+04 -9.26474e+04 Temperature Pressure (bar) Constr. rmsd 3.00699e+02 -5.15236e+01 2.05796e-04 DD step 243774999 load imb.: force 24.1% Step Time Lambda 243775000 4875500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06048e+03 1.19035e+04 1.55835e+01 4.73835e+01 -8.91506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39849e+04 -1.50157e+04 -1.23124e+05 3.05723e+04 -9.25519e+04 Temperature Pressure (bar) Constr. rmsd 2.99428e+02 3.02722e+01 1.89455e-04 DD step 243779999 load imb.: force 26.4% Step Time Lambda 243780000 4875600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09868e+03 1.19495e+04 1.05528e+01 7.73809e+01 -8.94524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40328e+04 -1.52046e+04 -1.23554e+05 3.03474e+04 -9.32063e+04 Temperature Pressure (bar) Constr. rmsd 2.97226e+02 -2.90487e+01 2.00072e-04 DD step 243784999 load imb.: force 22.8% Step Time Lambda 243785000 4875700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02744e+03 1.18983e+04 1.87688e+01 5.90280e+01 -8.92440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39765e+04 -1.50576e+04 -1.23275e+05 3.02146e+04 -9.30599e+04 Temperature Pressure (bar) Constr. rmsd 2.95925e+02 4.15122e+00 1.91886e-04 DD step 243789999 load imb.: force 21.4% Step Time Lambda 243790000 4875800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30441e+03 1.20010e+04 2.04913e+01 7.76837e+01 -8.91638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43948e+04 -1.52188e+04 -1.23374e+05 3.09419e+04 -9.24318e+04 Temperature Pressure (bar) Constr. rmsd 3.03049e+02 4.51227e+01 2.10580e-04 DD step 243794999 load imb.: force 20.8% Step Time Lambda 243795000 4875900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10642e+03 1.17446e+04 1.48348e+01 5.06271e+01 -8.95421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35470e+04 -1.49900e+04 -1.23163e+05 3.08115e+04 -9.23512e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 8.71922e+01 1.93468e-04 DD step 243799999 load imb.: force 24.7% Step Time Lambda 243800000 4876000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00594e+03 1.17856e+04 1.44812e+01 4.29325e+01 -8.93776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38731e+04 -1.50061e+04 -1.23408e+05 3.02126e+04 -9.31952e+04 Temperature Pressure (bar) Constr. rmsd 2.95905e+02 1.16767e+01 1.90664e-04 DD step 243804999 load imb.: force 21.9% Step Time Lambda 243805000 4876100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20736e+03 1.17512e+04 1.60545e+01 4.43591e+01 -8.91197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41336e+04 -1.49605e+04 -1.23195e+05 3.09146e+04 -9.22801e+04 Temperature Pressure (bar) Constr. rmsd 3.02781e+02 1.85164e+01 1.95534e-04 DD step 243809999 load imb.: force 22.9% Step Time Lambda 243810000 4876200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12491e+03 1.18965e+04 1.69533e+01 6.16275e+01 -8.96268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39151e+04 -1.50851e+04 -1.23527e+05 3.04585e+04 -9.30685e+04 Temperature Pressure (bar) Constr. rmsd 2.98313e+02 -4.62994e+01 1.93298e-04 DD step 243814999 load imb.: force 22.7% Step Time Lambda 243815000 4876300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85437e+03 1.19055e+04 1.44068e+01 6.68084e+01 -8.96562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41816e+04 -1.49239e+04 -1.23921e+05 3.05946e+04 -9.33260e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -2.72630e+01 1.98945e-04 DD step 243819999 load imb.: force 22.1% Step Time Lambda 243820000 4876400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15925e+03 1.17994e+04 9.16635e+00 7.05411e+01 -8.96479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32294e+04 -1.49648e+04 -1.22804e+05 3.08803e+04 -9.19235e+04 Temperature Pressure (bar) Constr. rmsd 3.02445e+02 5.58077e+01 2.05869e-04 DD step 243824999 load imb.: force 23.6% Step Time Lambda 243825000 4876500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98980e+03 1.19787e+04 1.33443e+01 4.72217e+01 -8.95443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37227e+04 -1.50797e+04 -1.23318e+05 3.03934e+04 -9.29242e+04 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 -1.04323e+02 1.94729e-04 DD step 243829999 load imb.: force 21.4% Step Time Lambda 243830000 4876600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17458e+03 1.18435e+04 1.16954e+01 3.59554e+01 -8.95293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33162e+04 -1.49021e+04 -1.22682e+05 3.06577e+04 -9.20242e+04 Temperature Pressure (bar) Constr. rmsd 3.00265e+02 -3.77317e+01 2.04780e-04 DD step 243834999 load imb.: force 23.7% Step Time Lambda 243835000 4876700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25023e+03 1.18781e+04 2.28051e+01 4.75818e+01 -9.00308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38670e+04 -1.50690e+04 -1.23768e+05 3.05468e+04 -9.32213e+04 Temperature Pressure (bar) Constr. rmsd 2.99178e+02 1.38378e+01 2.05025e-04 DD step 243839999 load imb.: force 25.1% Step Time Lambda 243840000 4876800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05501e+03 1.18034e+04 1.91489e+01 6.58917e+01 -8.96477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39278e+04 -1.50108e+04 -1.23643e+05 3.04159e+04 -9.32270e+04 Temperature Pressure (bar) Constr. rmsd 2.97896e+02 6.90224e+01 1.85951e-04 DD step 243844999 load imb.: force 20.3% Step Time Lambda 243845000 4876900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98730e+03 1.19576e+04 2.14528e+01 5.53374e+01 -8.98442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35956e+04 -1.50265e+04 -1.23444e+05 3.04714e+04 -9.29731e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 -1.26069e+02 1.99862e-04 DD step 243849999 load imb.: force 23.7% Step Time Lambda 243850000 4877000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98724e+03 1.19195e+04 1.41709e+01 8.45631e+01 -8.90518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39741e+04 -1.50496e+04 -1.23070e+05 3.07199e+04 -9.23502e+04 Temperature Pressure (bar) Constr. rmsd 3.00874e+02 -7.49651e+01 1.91973e-04 DD step 243854999 load imb.: force 24.0% Step Time Lambda 243855000 4877100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18669e+03 1.18333e+04 1.02928e+01 5.36877e+01 -8.95856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38958e+04 -1.48825e+04 -1.23280e+05 3.09611e+04 -9.23188e+04 Temperature Pressure (bar) Constr. rmsd 3.03236e+02 9.55716e+00 1.88328e-04 DD step 243859999 load imb.: force 23.6% Step Time Lambda 243860000 4877200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02228e+03 1.18076e+04 1.49233e+01 7.10024e+01 -8.93575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42467e+04 -1.50408e+04 -1.23729e+05 3.08575e+04 -9.28718e+04 Temperature Pressure (bar) Constr. rmsd 3.02222e+02 -5.64382e+01 1.87134e-04 DD step 243864999 load imb.: force 21.3% Step Time Lambda 243865000 4877300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09181e+03 1.16611e+04 2.89237e+01 6.97808e+01 -8.90912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37353e+04 -1.49491e+04 -1.22924e+05 3.07802e+04 -9.21437e+04 Temperature Pressure (bar) Constr. rmsd 3.01465e+02 -9.75019e+01 1.98899e-04 DD step 243869999 load imb.: force 24.7% Step Time Lambda 243870000 4877400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82124e+03 1.16248e+04 1.42001e+01 4.73674e+01 -8.93838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33980e+04 -1.47622e+04 -1.23036e+05 3.10608e+04 -9.19756e+04 Temperature Pressure (bar) Constr. rmsd 3.04213e+02 -5.67115e+01 1.82890e-04 DD step 243874999 load imb.: force 21.7% Step Time Lambda 243875000 4877500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18757e+03 1.19142e+04 1.88019e+01 5.19713e+01 -8.90722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38577e+04 -1.50277e+04 -1.22785e+05 3.07376e+04 -9.20474e+04 Temperature Pressure (bar) Constr. rmsd 3.01048e+02 -6.74246e+01 2.00996e-04 DD step 243879999 load imb.: force 22.9% Step Time Lambda 243880000 4877600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14256e+03 1.19164e+04 1.96059e+01 6.94817e+01 -8.92872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40994e+04 -1.50786e+04 -1.23317e+05 3.10590e+04 -9.22582e+04 Temperature Pressure (bar) Constr. rmsd 3.04195e+02 1.48004e+01 2.08323e-04 DD step 243884999 load imb.: force 20.0% Step Time Lambda 243885000 4877700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11764e+03 1.20326e+04 1.62946e+01 7.03213e+01 -8.95067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38249e+04 -1.49433e+04 -1.23038e+05 3.03494e+04 -9.26886e+04 Temperature Pressure (bar) Constr. rmsd 2.97245e+02 -6.00309e+01 1.94874e-04 DD step 243889999 load imb.: force 21.4% Step Time Lambda 243890000 4877800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20086e+03 1.18747e+04 9.76016e+00 6.24278e+01 -8.91924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42610e+04 -1.51674e+04 -1.23473e+05 3.04197e+04 -9.30534e+04 Temperature Pressure (bar) Constr. rmsd 2.97934e+02 -2.41170e+01 1.96026e-04 DD step 243894999 load imb.: force 20.6% Step Time Lambda 243895000 4877900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15983e+03 1.18485e+04 3.52724e+01 6.22155e+01 -8.94992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37856e+04 -1.49480e+04 -1.23127e+05 3.08786e+04 -9.22483e+04 Temperature Pressure (bar) Constr. rmsd 3.02428e+02 5.50905e+01 1.82192e-04 DD step 243899999 load imb.: force 21.7% Step Time Lambda 243900000 4878000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96807e+03 1.21470e+04 1.44913e+01 5.99542e+01 -8.89187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46628e+04 -1.52179e+04 -1.23610e+05 3.03565e+04 -9.32534e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 -3.30501e+01 1.88289e-04 DD step 243904999 load imb.: force 25.1% Step Time Lambda 243905000 4878100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26792e+03 1.18978e+04 1.62948e+01 5.80492e+01 -8.96808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42262e+04 -1.51632e+04 -1.23830e+05 3.04568e+04 -9.33733e+04 Temperature Pressure (bar) Constr. rmsd 2.98297e+02 2.02403e+00 1.85214e-04 DD step 243909999 load imb.: force 21.8% Step Time Lambda 243910000 4878200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13206e+03 1.20041e+04 3.33758e+01 6.25686e+01 -8.93807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48117e+04 -1.51469e+04 -1.24107e+05 3.07058e+04 -9.34014e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -8.91782e+00 2.04653e-04 DD step 243914999 load imb.: force 21.2% Step Time Lambda 243915000 4878300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92643e+03 1.18595e+04 8.02128e+00 6.82515e+01 -8.89981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36431e+04 -1.49407e+04 -1.22720e+05 3.08609e+04 -9.18587e+04 Temperature Pressure (bar) Constr. rmsd 3.02255e+02 6.84924e+01 2.01373e-04 DD step 243919999 load imb.: force 21.4% Step Time Lambda 243920000 4878400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08892e+03 1.18359e+04 2.35956e+01 6.05053e+01 -8.92634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37967e+04 -1.50640e+04 -1.23115e+05 3.02368e+04 -9.28784e+04 Temperature Pressure (bar) Constr. rmsd 2.96142e+02 1.59490e+02 2.04893e-04 DD step 243924999 load imb.: force 20.6% Step Time Lambda 243925000 4878500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26459e+03 1.17530e+04 2.01876e+01 7.27663e+01 -8.97187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43669e+04 -1.50624e+04 -1.24037e+05 3.10361e+04 -9.30014e+04 Temperature Pressure (bar) Constr. rmsd 3.03971e+02 6.78123e+01 1.98114e-04 DD step 243929999 load imb.: force 21.9% Step Time Lambda 243930000 4878600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11272e+03 1.17955e+04 2.19112e+01 5.56535e+01 -8.87869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38724e+04 -1.50175e+04 -1.22691e+05 3.09362e+04 -9.17549e+04 Temperature Pressure (bar) Constr. rmsd 3.02993e+02 -1.67017e+01 1.83475e-04 DD step 243934999 load imb.: force 22.6% Step Time Lambda 243935000 4878700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16111e+03 1.18668e+04 8.46716e+00 6.12812e+01 -8.95252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37609e+04 -1.50753e+04 -1.23264e+05 3.04238e+04 -9.28400e+04 Temperature Pressure (bar) Constr. rmsd 2.97974e+02 7.22984e+01 1.90374e-04 DD step 243939999 load imb.: force 23.9% Step Time Lambda 243940000 4878800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92774e+03 1.20958e+04 1.00218e+01 6.86590e+01 -8.89622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43024e+04 -1.50978e+04 -1.23260e+05 3.05498e+04 -9.27104e+04 Temperature Pressure (bar) Constr. rmsd 2.99208e+02 -6.89280e+01 1.90088e-04 DD step 243944999 load imb.: force 25.0% Step Time Lambda 243945000 4878900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89484e+03 1.19123e+04 2.09111e+01 4.50474e+01 -8.96037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37672e+04 -1.49589e+04 -1.23457e+05 3.01149e+04 -9.33417e+04 Temperature Pressure (bar) Constr. rmsd 2.94949e+02 -1.62511e+01 1.98586e-04 DD step 243949999 load imb.: force 23.1% Step Time Lambda 243950000 4879000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99309e+03 1.17695e+04 1.34951e+01 6.71386e+01 -8.89873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37169e+04 -1.49532e+04 -1.22814e+05 3.06757e+04 -9.21385e+04 Temperature Pressure (bar) Constr. rmsd 3.00441e+02 2.49324e+01 1.98333e-04 DD step 243954999 load imb.: force 24.0% Step Time Lambda 243955000 4879100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03054e+03 1.17956e+04 9.25991e+00 5.81858e+01 -8.91948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31432e+04 -1.48604e+04 -1.22305e+05 3.11417e+04 -9.11631e+04 Temperature Pressure (bar) Constr. rmsd 3.05005e+02 -6.94926e+01 1.96256e-04 DD step 243959999 load imb.: force 23.7% Step Time Lambda 243960000 4879200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04590e+03 1.18074e+04 3.71821e+01 6.03809e+01 -8.85991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40904e+04 -1.50798e+04 -1.22818e+05 3.05441e+04 -9.22742e+04 Temperature Pressure (bar) Constr. rmsd 2.99152e+02 9.69594e+01 1.87685e-04 DD step 243964999 load imb.: force 23.6% Step Time Lambda 243965000 4879300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94590e+03 1.20009e+04 1.41183e+01 7.50691e+01 -8.87277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39809e+04 -1.50164e+04 -1.22689e+05 3.07936e+04 -9.18953e+04 Temperature Pressure (bar) Constr. rmsd 3.01596e+02 9.32097e+01 1.91079e-04 DD step 243969999 load imb.: force 20.8% Step Time Lambda 243970000 4879400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95023e+03 1.19601e+04 1.29684e+01 5.12999e+01 -8.95733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37753e+04 -1.49459e+04 -1.23320e+05 3.07987e+04 -9.25211e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -1.28401e+02 2.07181e-04 DD step 243974999 load imb.: force 23.6% Step Time Lambda 243975000 4879500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11411e+03 1.20213e+04 1.61369e+01 3.99195e+01 -8.91069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41844e+04 -1.50962e+04 -1.23196e+05 3.02312e+04 -9.29649e+04 Temperature Pressure (bar) Constr. rmsd 2.96088e+02 -3.69827e+01 1.86096e-04 DD step 243979999 load imb.: force 25.6% Step Time Lambda 243980000 4879600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05721e+03 1.19714e+04 2.03129e+01 6.85090e+01 -8.97385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36084e+04 -1.49142e+04 -1.23144e+05 3.08718e+04 -9.22718e+04 Temperature Pressure (bar) Constr. rmsd 3.02362e+02 -2.51336e+01 1.93148e-04 DD step 243984999 load imb.: force 18.9% Step Time Lambda 243985000 4879700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85205e+03 1.18884e+04 1.50572e+01 4.65399e+01 -8.92332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35654e+04 -1.49843e+04 -1.22981e+05 3.02434e+04 -9.27374e+04 Temperature Pressure (bar) Constr. rmsd 2.96207e+02 3.03843e+01 2.05004e-04 DD step 243989999 load imb.: force 25.4% Step Time Lambda 243990000 4879800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91505e+03 1.18805e+04 8.60219e+00 5.69075e+01 -8.92322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41206e+04 -1.49864e+04 -1.23478e+05 3.02360e+04 -9.32421e+04 Temperature Pressure (bar) Constr. rmsd 2.96135e+02 9.22823e+01 1.97232e-04 DD step 243994999 load imb.: force 23.5% Step Time Lambda 243995000 4879900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12545e+03 1.20159e+04 1.35472e+01 7.14305e+01 -8.95904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45404e+04 -1.51378e+04 -1.24042e+05 3.08166e+04 -9.32257e+04 Temperature Pressure (bar) Constr. rmsd 3.01821e+02 -2.29311e+01 1.90612e-04 DD step 243999999 load imb.: force 20.2% Step Time Lambda 244000000 4880000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21275e+03 1.21136e+04 2.91366e+01 7.70738e+01 -8.93395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44843e+04 -1.52432e+04 -1.23634e+05 3.04230e+04 -9.32114e+04 Temperature Pressure (bar) Constr. rmsd 2.97967e+02 -4.95278e+01 1.92582e-04 DD step 244004999 load imb.: force 24.1% Step Time Lambda 244005000 4880100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07397e+03 1.20757e+04 2.06074e+01 5.07293e+01 -8.93061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35687e+04 -1.50000e+04 -1.22654e+05 3.06996e+04 -9.19543e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 -2.25428e+00 1.96094e-04 Writing checkpoint, step 244009400 at Thu Apr 9 17:09:43 2015 DD step 244009999 load imb.: force 21.6% Step Time Lambda 244010000 4880200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00714e+03 1.18284e+04 1.63307e+01 4.15618e+01 -8.93487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37047e+04 -1.49497e+04 -1.23110e+05 3.09807e+04 -9.21290e+04 Temperature Pressure (bar) Constr. rmsd 3.03429e+02 2.30200e+01 1.95282e-04 DD step 244014999 load imb.: force 22.0% Step Time Lambda 244015000 4880300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06415e+03 1.21235e+04 2.30010e+01 6.60623e+01 -8.91295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44078e+04 -1.50269e+04 -1.23287e+05 3.06958e+04 -9.25916e+04 Temperature Pressure (bar) Constr. rmsd 3.00638e+02 -1.34655e+01 1.98110e-04 DD step 244019999 load imb.: force 19.7% Step Time Lambda 244020000 4880400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92396e+03 1.16160e+04 1.39093e+01 5.11542e+01 -8.96757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33589e+04 -1.48529e+04 -1.23283e+05 3.11365e+04 -9.21461e+04 Temperature Pressure (bar) Constr. rmsd 3.04955e+02 1.76507e+00 1.97240e-04 DD step 244024999 load imb.: force 23.4% Step Time Lambda 244025000 4880500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10836e+03 1.20248e+04 1.71889e+01 6.76844e+01 -8.89281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43185e+04 -1.50168e+04 -1.23045e+05 3.04607e+04 -9.25848e+04 Temperature Pressure (bar) Constr. rmsd 2.98335e+02 1.91627e+01 2.00929e-04 DD step 244029999 load imb.: force 20.0% Step Time Lambda 244030000 4880600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97799e+03 1.19241e+04 3.65278e+00 6.37194e+01 -8.89128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41631e+04 -1.51202e+04 -1.23227e+05 3.06840e+04 -9.25427e+04 Temperature Pressure (bar) Constr. rmsd 3.00522e+02 1.18452e+02 1.87884e-04 DD step 244034999 load imb.: force 22.8% Step Time Lambda 244035000 4880700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97375e+03 1.18160e+04 1.31285e+01 5.07638e+01 -8.91737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37660e+04 -1.49039e+04 -1.22990e+05 3.10668e+04 -9.19232e+04 Temperature Pressure (bar) Constr. rmsd 3.04272e+02 -2.21910e+01 2.18801e-04 DD step 244039999 load imb.: force 21.2% Step Time Lambda 244040000 4880800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09169e+03 1.19603e+04 8.83320e+00 6.36831e+01 -8.91802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42293e+04 -1.49822e+04 -1.23267e+05 3.07491e+04 -9.25182e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 4.61468e+00 1.92004e-04 DD step 244044999 load imb.: force 24.3% Step Time Lambda 244045000 4880900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20576e+03 1.18822e+04 2.65841e+01 6.86592e+01 -8.98022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34656e+04 -1.51707e+04 -1.23255e+05 3.08555e+04 -9.23998e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 -5.15659e+01 2.01797e-04 DD step 244049999 load imb.: force 25.0% Step Time Lambda 244050000 4881000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04147e+03 1.18673e+04 1.17319e+01 5.46831e+01 -8.95474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41377e+04 -1.49667e+04 -1.23677e+05 3.07292e+04 -9.29474e+04 Temperature Pressure (bar) Constr. rmsd 3.00965e+02 1.45887e+02 1.86637e-04 DD step 244054999 load imb.: force 24.9% Step Time Lambda 244055000 4881100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07818e+03 1.18549e+04 1.64013e+01 6.03772e+01 -8.92671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43484e+04 -1.49887e+04 -1.23594e+05 3.06454e+04 -9.29489e+04 Temperature Pressure (bar) Constr. rmsd 3.00145e+02 -1.06726e+00 1.97666e-04 DD step 244059999 load imb.: force 21.9% Step Time Lambda 244060000 4881200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86153e+03 1.20481e+04 1.55577e+01 6.93633e+01 -8.94934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39499e+04 -1.50255e+04 -1.23474e+05 3.10327e+04 -9.24417e+04 Temperature Pressure (bar) Constr. rmsd 3.03937e+02 -4.62996e+01 2.01462e-04 DD step 244064999 load imb.: force 22.6% Step Time Lambda 244065000 4881300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11352e+03 1.18561e+04 1.53906e+01 5.55289e+01 -8.97957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38885e+04 -1.50631e+04 -1.23707e+05 3.06097e+04 -9.30971e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -1.35630e+01 1.90891e-04 DD step 244069999 load imb.: force 19.3% Step Time Lambda 244070000 4881400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10805e+03 1.17995e+04 2.53494e+01 5.78016e+01 -8.92034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32458e+04 -1.49906e+04 -1.22449e+05 3.06578e+04 -9.17913e+04 Temperature Pressure (bar) Constr. rmsd 3.00266e+02 1.46520e+02 2.02035e-04 DD step 244074999 load imb.: force 23.0% Step Time Lambda 244075000 4881500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09996e+03 1.19125e+04 9.56974e+00 4.82470e+01 -8.97820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35752e+04 -1.51069e+04 -1.23394e+05 3.01740e+04 -9.32198e+04 Temperature Pressure (bar) Constr. rmsd 2.95527e+02 -4.22587e+01 2.02647e-04 DD step 244079999 load imb.: force 22.2% Step Time Lambda 244080000 4881600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27974e+03 1.18877e+04 1.68051e+01 6.69757e+01 -8.90893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43625e+04 -1.52763e+04 -1.23477e+05 3.05862e+04 -9.28907e+04 Temperature Pressure (bar) Constr. rmsd 2.99565e+02 6.89820e+01 2.01546e-04 DD step 244084999 load imb.: force 20.8% Step Time Lambda 244085000 4881700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17885e+03 1.18636e+04 1.30499e+01 7.99507e+01 -8.90537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38368e+04 -1.50115e+04 -1.22767e+05 3.10819e+04 -9.16846e+04 Temperature Pressure (bar) Constr. rmsd 3.04419e+02 4.20604e+01 1.89443e-04 DD step 244089999 load imb.: force 24.1% Step Time Lambda 244090000 4881800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06614e+03 1.19345e+04 1.43547e+01 3.79490e+01 -8.98073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40315e+04 -1.51112e+04 -1.23897e+05 3.06808e+04 -9.32162e+04 Temperature Pressure (bar) Constr. rmsd 3.00491e+02 -4.35241e+01 2.04338e-04 DD step 244094999 load imb.: force 24.5% Step Time Lambda 244095000 4881900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98717e+03 1.20260e+04 1.51446e+01 7.06643e+01 -8.95210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41616e+04 -1.50507e+04 -1.23634e+05 3.10897e+04 -9.25447e+04 Temperature Pressure (bar) Constr. rmsd 3.04496e+02 8.38802e+01 2.09900e-04 DD step 244099999 load imb.: force 22.7% Step Time Lambda 244100000 4882000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00651e+03 1.18100e+04 2.06483e+01 4.89432e+01 -8.93247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40607e+04 -1.50270e+04 -1.23526e+05 3.01929e+04 -9.33335e+04 Temperature Pressure (bar) Constr. rmsd 2.95712e+02 -2.79500e+01 1.91105e-04 DD step 244104999 load imb.: force 20.7% Step Time Lambda 244105000 4882100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22048e+03 1.21016e+04 6.27141e+00 5.69158e+01 -8.86715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51346e+04 -1.51884e+04 -1.23609e+05 3.05898e+04 -9.30193e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 6.95351e+01 1.91297e-04 DD step 244109999 load imb.: force 23.7% Step Time Lambda 244110000 4882200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08469e+03 1.18260e+04 1.13483e+01 7.85597e+01 -8.92396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44014e+04 -1.49283e+04 -1.23569e+05 3.09305e+04 -9.26382e+04 Temperature Pressure (bar) Constr. rmsd 3.02937e+02 6.55414e+01 2.01763e-04 DD step 244114999 load imb.: force 24.9% Step Time Lambda 244115000 4882300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05664e+03 1.18752e+04 8.54101e+00 4.17063e+01 -8.95696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40205e+04 -1.49573e+04 -1.23565e+05 3.03302e+04 -9.32351e+04 Temperature Pressure (bar) Constr. rmsd 2.97058e+02 5.02441e+01 1.91249e-04 DD step 244119999 load imb.: force 21.8% Step Time Lambda 244120000 4882400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98583e+03 1.16892e+04 2.52068e+01 6.52795e+01 -8.93392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38494e+04 -1.48698e+04 -1.23293e+05 3.03528e+04 -9.29401e+04 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 -4.43264e+01 2.01584e-04 DD step 244124999 load imb.: force 21.7% Step Time Lambda 244125000 4882500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05798e+03 1.21773e+04 2.04059e+01 6.84334e+01 -8.95138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40363e+04 -1.51604e+04 -1.23386e+05 3.04284e+04 -9.29580e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 -6.13762e+01 1.88621e-04 DD step 244129999 load imb.: force 25.2% Step Time Lambda 244130000 4882600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07427e+03 1.20384e+04 1.44644e+01 6.43867e+01 -8.95045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44794e+04 -1.50618e+04 -1.23854e+05 3.09646e+04 -9.28896e+04 Temperature Pressure (bar) Constr. rmsd 3.03270e+02 -8.80287e+01 2.04397e-04 DD step 244134999 load imb.: force 25.7% Step Time Lambda 244135000 4882700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14284e+03 1.20981e+04 1.48575e+01 4.62227e+01 -8.94789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40231e+04 -1.51643e+04 -1.23364e+05 3.13918e+04 -9.19726e+04 Temperature Pressure (bar) Constr. rmsd 3.07455e+02 -3.28568e+01 1.94469e-04 DD step 244139999 load imb.: force 24.9% Step Time Lambda 244140000 4882800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00407e+03 1.18394e+04 1.73634e+01 5.67246e+01 -8.91596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42525e+04 -1.49766e+04 -1.23471e+05 3.08604e+04 -9.26108e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 -2.46307e+01 2.03979e-04 DD step 244144999 load imb.: force 24.8% Step Time Lambda 244145000 4882900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05952e+03 1.18381e+04 2.76239e+01 6.75869e+01 -8.93409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38854e+04 -1.49971e+04 -1.23231e+05 3.05659e+04 -9.26647e+04 Temperature Pressure (bar) Constr. rmsd 2.99365e+02 -1.21996e+01 2.10287e-04 DD step 244149999 load imb.: force 21.2% Step Time Lambda 244150000 4883000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03009e+03 1.18725e+04 1.31427e+01 4.85580e+01 -8.88682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39438e+04 -1.50673e+04 -1.22915e+05 3.02269e+04 -9.26882e+04 Temperature Pressure (bar) Constr. rmsd 2.96046e+02 -8.99903e+00 1.84103e-04 DD step 244154999 load imb.: force 20.8% Step Time Lambda 244155000 4883100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05428e+03 1.18688e+04 2.03675e+01 7.50399e+01 -8.91518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39829e+04 -1.50865e+04 -1.23203e+05 3.08576e+04 -9.23452e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 7.71063e+00 2.05070e-04 DD step 244159999 load imb.: force 22.1% Step Time Lambda 244160000 4883200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88185e+03 1.17985e+04 1.36600e+01 5.13572e+01 -8.91605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35002e+04 -1.50266e+04 -1.22942e+05 3.03345e+04 -9.26074e+04 Temperature Pressure (bar) Constr. rmsd 2.97100e+02 6.66942e+01 1.93053e-04 DD step 244164999 load imb.: force 24.2% Step Time Lambda 244165000 4883300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07035e+03 1.18234e+04 1.70771e+01 8.55142e+01 -8.91043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37978e+04 -1.51771e+04 -1.23083e+05 3.04342e+04 -9.26486e+04 Temperature Pressure (bar) Constr. rmsd 2.98075e+02 -1.19885e+02 1.91915e-04 DD step 244169999 load imb.: force 19.3% Step Time Lambda 244170000 4883400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09270e+03 1.16187e+04 1.98354e+01 6.00336e+01 -8.95868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33188e+04 -1.47844e+04 -1.22899e+05 3.09967e+04 -9.19020e+04 Temperature Pressure (bar) Constr. rmsd 3.03585e+02 8.27890e+01 1.94357e-04 DD step 244174999 load imb.: force 23.4% Step Time Lambda 244175000 4883500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82082e+03 1.20501e+04 1.43012e+01 6.83767e+01 -8.94265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43840e+04 -1.50073e+04 -1.23864e+05 3.12616e+04 -9.26027e+04 Temperature Pressure (bar) Constr. rmsd 3.06179e+02 -4.99406e+01 1.89361e-04 DD step 244179999 load imb.: force 21.5% Step Time Lambda 244180000 4883600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21565e+03 1.21216e+04 1.09920e+01 6.32351e+01 -8.95927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43055e+04 -1.51402e+04 -1.23627e+05 3.06008e+04 -9.30260e+04 Temperature Pressure (bar) Constr. rmsd 2.99708e+02 7.55844e+01 2.08083e-04 DD step 244184999 load imb.: force 20.6% Step Time Lambda 244185000 4883700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13431e+03 1.17292e+04 1.75960e+01 4.38162e+01 -9.00917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36454e+04 -1.49416e+04 -1.23754e+05 3.02829e+04 -9.34709e+04 Temperature Pressure (bar) Constr. rmsd 2.96594e+02 -7.31467e+01 1.89404e-04 DD step 244189999 load imb.: force 20.3% Step Time Lambda 244190000 4883800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16152e+03 1.17303e+04 1.46404e+01 4.71160e+01 -8.99844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37242e+04 -1.50010e+04 -1.23756e+05 3.06925e+04 -9.30635e+04 Temperature Pressure (bar) Constr. rmsd 3.00606e+02 -2.63322e+01 2.01293e-04 DD step 244194999 load imb.: force 21.4% Step Time Lambda 244195000 4883900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97881e+03 1.19425e+04 9.81145e+00 6.74189e+01 -8.96127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44600e+04 -1.51054e+04 -1.24180e+05 3.07237e+04 -9.34560e+04 Temperature Pressure (bar) Constr. rmsd 3.00911e+02 -3.53209e+01 1.97472e-04 DD step 244199999 load imb.: force 20.4% Step Time Lambda 244200000 4884000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05928e+03 1.19711e+04 1.43520e+01 7.01539e+01 -8.96259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39673e+04 -1.51303e+04 -1.23609e+05 3.01853e+04 -9.34234e+04 Temperature Pressure (bar) Constr. rmsd 2.95638e+02 -8.60721e+01 1.87875e-04 DD step 244204999 load imb.: force 23.0% Step Time Lambda 244205000 4884100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17353e+03 1.19574e+04 1.88827e+01 5.62425e+01 -8.91972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33786e+04 -1.49787e+04 -1.22348e+05 3.09336e+04 -9.14148e+04 Temperature Pressure (bar) Constr. rmsd 3.02967e+02 -1.25828e+02 2.02607e-04 DD step 244209999 load imb.: force 22.5% Step Time Lambda 244210000 4884200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04133e+03 1.18621e+04 2.52639e+01 7.50318e+01 -8.93497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37946e+04 -1.50305e+04 -1.23171e+05 3.01221e+04 -9.30490e+04 Temperature Pressure (bar) Constr. rmsd 2.95019e+02 1.46981e+02 1.90128e-04 DD step 244214999 load imb.: force 25.1% Step Time Lambda 244215000 4884300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97992e+03 1.20171e+04 1.33447e+01 5.65304e+01 -8.91770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41612e+04 -1.50695e+04 -1.23341e+05 3.05820e+04 -9.27589e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 3.25798e+01 2.02937e-04 DD step 244219999 load imb.: force 22.5% Step Time Lambda 244220000 4884400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22756e+03 1.19949e+04 1.58091e+01 3.68211e+01 -8.89654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42106e+04 -1.51031e+04 -1.23004e+05 3.07438e+04 -9.22601e+04 Temperature Pressure (bar) Constr. rmsd 3.01108e+02 9.62440e+01 1.97056e-04 DD step 244224999 load imb.: force 23.1% Step Time Lambda 244225000 4884500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92479e+03 1.16911e+04 1.66195e+01 6.05632e+01 -8.95792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36692e+04 -1.49506e+04 -1.23506e+05 3.01466e+04 -9.33593e+04 Temperature Pressure (bar) Constr. rmsd 2.95259e+02 -4.31183e+01 1.81943e-04 DD step 244229999 load imb.: force 22.3% Step Time Lambda 244230000 4884600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82611e+03 1.19371e+04 1.23121e+01 3.51811e+01 -8.90903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41037e+04 -1.49768e+04 -1.23360e+05 3.04444e+04 -9.29158e+04 Temperature Pressure (bar) Constr. rmsd 2.98176e+02 3.38914e+00 1.99464e-04 DD step 244234999 load imb.: force 25.9% Step Time Lambda 244235000 4884700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98236e+03 1.18048e+04 2.24482e+01 4.87888e+01 -8.96903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38107e+04 -1.49605e+04 -1.23603e+05 3.08007e+04 -9.28023e+04 Temperature Pressure (bar) Constr. rmsd 3.01666e+02 3.47756e+01 1.92398e-04 DD step 244239999 load imb.: force 22.7% Step Time Lambda 244240000 4884800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12125e+03 1.17843e+04 3.49301e+01 7.04284e+01 -8.91389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37700e+04 -1.49200e+04 -1.22818e+05 3.08844e+04 -9.19336e+04 Temperature Pressure (bar) Constr. rmsd 3.02485e+02 -2.76819e+01 1.88037e-04 DD step 244244999 load imb.: force 24.0% Step Time Lambda 244245000 4884900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87555e+03 1.21033e+04 1.46927e+01 4.94980e+01 -8.92744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44299e+04 -1.49977e+04 -1.23659e+05 3.06974e+04 -9.29615e+04 Temperature Pressure (bar) Constr. rmsd 3.00654e+02 4.76647e+01 2.06430e-04 DD step 244249999 load imb.: force 20.8% Step Time Lambda 244250000 4885000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09702e+03 1.17996e+04 2.94390e+01 5.81145e+01 -8.92030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36038e+04 -1.49286e+04 -1.22751e+05 3.05794e+04 -9.21718e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 -3.64842e+01 1.94444e-04 DD step 244254999 load imb.: force 21.1% Step Time Lambda 244255000 4885100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13842e+03 1.17925e+04 2.36733e+01 4.80335e+01 -8.95931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38471e+04 -1.50788e+04 -1.23516e+05 3.08025e+04 -9.27139e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 -7.65563e+01 2.02568e-04 DD step 244259999 load imb.: force 21.8% Step Time Lambda 244260000 4885200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98374e+03 1.19406e+04 2.17134e+01 6.62797e+01 -8.92060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39884e+04 -1.49821e+04 -1.23164e+05 3.01270e+04 -9.30372e+04 Temperature Pressure (bar) Constr. rmsd 2.95067e+02 -4.82454e+01 1.86647e-04 DD step 244264999 load imb.: force 26.8% Step Time Lambda 244265000 4885300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12757e+03 1.20459e+04 1.11729e+01 6.19914e+01 -8.94174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42260e+04 -1.50853e+04 -1.23482e+05 3.03087e+04 -9.31733e+04 Temperature Pressure (bar) Constr. rmsd 2.96847e+02 3.94284e+01 1.91355e-04 DD step 244269999 load imb.: force 25.6% Step Time Lambda 244270000 4885400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07353e+03 1.15889e+04 1.51019e+01 5.53453e+01 -8.92442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37897e+04 -1.49913e+04 -1.23292e+05 3.08833e+04 -9.24090e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 1.17802e+01 1.96280e-04 DD step 244274999 load imb.: force 23.9% Step Time Lambda 244275000 4885500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19929e+03 1.18503e+04 1.72012e+01 4.33923e+01 -8.89102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41937e+04 -1.51429e+04 -1.23137e+05 3.03785e+04 -9.27581e+04 Temperature Pressure (bar) Constr. rmsd 2.97531e+02 5.44789e+01 2.09113e-04 DD step 244279999 load imb.: force 25.4% Step Time Lambda 244280000 4885600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95091e+03 1.17652e+04 2.51491e+01 4.48798e+01 -8.96963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44751e+04 -1.50320e+04 -1.24417e+05 3.02302e+04 -9.41870e+04 Temperature Pressure (bar) Constr. rmsd 2.96078e+02 9.77348e+01 1.88678e-04 DD step 244284999 load imb.: force 23.0% Step Time Lambda 244285000 4885700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20300e+03 1.21211e+04 7.58866e+00 9.56841e+01 -8.99732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36907e+04 -1.51056e+04 -1.23342e+05 3.05598e+04 -9.27824e+04 Temperature Pressure (bar) Constr. rmsd 2.99306e+02 2.59776e+01 2.02128e-04 DD step 244289999 load imb.: force 23.4% Step Time Lambda 244290000 4885800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02342e+03 1.17963e+04 1.35658e+01 5.41133e+01 -8.89143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40011e+04 -1.50164e+04 -1.23044e+05 3.05994e+04 -9.24450e+04 Temperature Pressure (bar) Constr. rmsd 2.99694e+02 4.70665e+01 1.96739e-04 DD step 244294999 load imb.: force 26.1% Step Time Lambda 244295000 4885900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90309e+03 1.18184e+04 1.08234e+01 6.09166e+01 -8.92020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42739e+04 -1.48222e+04 -1.23505e+05 3.06754e+04 -9.28295e+04 Temperature Pressure (bar) Constr. rmsd 3.00438e+02 -2.18408e+01 1.90699e-04 DD step 244299999 load imb.: force 19.3% Step Time Lambda 244300000 4886000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94213e+03 1.19533e+04 2.29033e+01 6.55256e+01 -8.87775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40635e+04 -1.50930e+04 -1.22950e+05 3.02324e+04 -9.27178e+04 Temperature Pressure (bar) Constr. rmsd 2.96099e+02 -6.97718e+01 2.06576e-04 DD step 244304999 load imb.: force 23.5% Step Time Lambda 244305000 4886100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05303e+03 1.20177e+04 2.52541e+01 7.24287e+01 -8.94715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41054e+04 -1.51464e+04 -1.23555e+05 3.02544e+04 -9.33005e+04 Temperature Pressure (bar) Constr. rmsd 2.96315e+02 -9.16132e+00 2.00576e-04 DD step 244309999 load imb.: force 22.9% Step Time Lambda 244310000 4886200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77583e+03 1.17399e+04 2.98938e+01 6.88797e+01 -8.97045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35672e+04 -1.47826e+04 -1.23440e+05 3.07699e+04 -9.26699e+04 Temperature Pressure (bar) Constr. rmsd 3.01364e+02 -2.31003e+01 2.00178e-04 DD step 244314999 load imb.: force 24.0% Step Time Lambda 244315000 4886300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17198e+03 1.20291e+04 1.60245e+01 5.12323e+01 -9.01046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.51422e+04 -1.23854e+05 3.06726e+04 -9.31813e+04 Temperature Pressure (bar) Constr. rmsd 3.00410e+02 4.77453e+00 1.98578e-04 DD step 244319999 load imb.: force 23.1% Step Time Lambda 244320000 4886400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04094e+03 1.17604e+04 2.75528e+01 4.94169e+01 -8.94565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38535e+04 -1.49827e+04 -1.23414e+05 3.08085e+04 -9.26059e+04 Temperature Pressure (bar) Constr. rmsd 3.01741e+02 -6.76031e+01 1.99412e-04 DD step 244324999 load imb.: force 21.1% Step Time Lambda 244325000 4886500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15930e+03 1.19157e+04 2.02867e+01 4.73380e+01 -8.97202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38302e+04 -1.51357e+04 -1.23543e+05 3.10554e+04 -9.24880e+04 Temperature Pressure (bar) Constr. rmsd 3.04160e+02 -2.44262e+01 1.91002e-04 DD step 244329999 load imb.: force 25.7% Step Time Lambda 244330000 4886600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90415e+03 1.17924e+04 2.65380e+01 7.11842e+01 -8.94021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34544e+04 -1.48218e+04 -1.22884e+05 3.00606e+04 -9.28234e+04 Temperature Pressure (bar) Constr. rmsd 2.94417e+02 8.06849e+01 1.89282e-04 DD step 244334999 load imb.: force 24.2% Step Time Lambda 244335000 4886700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18176e+03 1.18714e+04 1.30218e+01 4.82160e+01 -8.91837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45357e+04 -1.50210e+04 -1.23626e+05 3.07940e+04 -9.28320e+04 Temperature Pressure (bar) Constr. rmsd 3.01600e+02 2.97142e+01 1.95262e-04 DD step 244339999 load imb.: force 21.3% Step Time Lambda 244340000 4886800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22261e+03 1.18543e+04 1.41223e+01 7.30182e+01 -8.94641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38118e+04 -1.50742e+04 -1.23186e+05 3.08983e+04 -9.22877e+04 Temperature Pressure (bar) Constr. rmsd 3.02621e+02 -7.76669e+01 2.00321e-04 DD step 244344999 load imb.: force 22.7% Step Time Lambda 244345000 4886900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84205e+03 1.18321e+04 1.99659e+01 5.29455e+01 -8.94487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35639e+04 -1.48183e+04 -1.23084e+05 3.08453e+04 -9.22386e+04 Temperature Pressure (bar) Constr. rmsd 3.02102e+02 3.64170e+01 1.81906e-04 DD step 244349999 load imb.: force 19.1% Step Time Lambda 244350000 4887000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89296e+03 1.20214e+04 1.30857e+01 8.42196e+01 -8.88967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41436e+04 -1.48946e+04 -1.22923e+05 3.03515e+04 -9.25717e+04 Temperature Pressure (bar) Constr. rmsd 2.97266e+02 2.80366e+01 1.92381e-04 DD step 244354999 load imb.: force 24.4% Step Time Lambda 244355000 4887100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26229e+03 1.17645e+04 1.43477e+01 4.98974e+01 -8.87844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41297e+04 -1.50810e+04 -1.22904e+05 3.06280e+04 -9.22760e+04 Temperature Pressure (bar) Constr. rmsd 2.99974e+02 -2.26613e+01 1.99940e-04 DD step 244359999 load imb.: force 20.0% Step Time Lambda 244360000 4887200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94553e+03 1.19824e+04 1.00236e+01 6.19148e+01 -8.90132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40302e+04 -1.50190e+04 -1.23063e+05 3.05765e+04 -9.24860e+04 Temperature Pressure (bar) Constr. rmsd 2.99470e+02 3.47466e+01 1.85115e-04 DD step 244364999 load imb.: force 23.2% Step Time Lambda 244365000 4887300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19150e+03 1.18812e+04 1.90886e+01 5.50852e+01 -8.95298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37533e+04 -1.51268e+04 -1.23263e+05 3.07361e+04 -9.25269e+04 Temperature Pressure (bar) Constr. rmsd 3.01032e+02 -4.03123e+01 1.94656e-04 DD step 244369999 load imb.: force 20.5% Step Time Lambda 244370000 4887400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16400e+03 1.18980e+04 1.19787e+01 6.81925e+01 -8.96119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36672e+04 -1.50670e+04 -1.23204e+05 3.07041e+04 -9.24999e+04 Temperature Pressure (bar) Constr. rmsd 3.00719e+02 1.17470e+01 2.02820e-04 DD step 244374999 load imb.: force 24.1% Step Time Lambda 244375000 4887500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17986e+03 1.17190e+04 2.28768e+01 1.04506e+02 -8.92859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39152e+04 -1.50032e+04 -1.23178e+05 3.05635e+04 -9.26146e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 -4.10837e+01 1.85292e-04 DD step 244379999 load imb.: force 21.1% Step Time Lambda 244380000 4887600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01458e+03 1.19972e+04 1.75344e+01 7.55980e+01 -8.98160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35426e+04 -1.51015e+04 -1.23355e+05 3.05323e+04 -9.28229e+04 Temperature Pressure (bar) Constr. rmsd 2.99036e+02 -2.25123e+01 1.90114e-04 DD step 244384999 load imb.: force 20.0% Step Time Lambda 244385000 4887700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10159e+03 1.18944e+04 1.41918e+01 5.73927e+01 -8.92935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40928e+04 -1.50305e+04 -1.23349e+05 3.02375e+04 -9.31116e+04 Temperature Pressure (bar) Constr. rmsd 2.96149e+02 -5.45782e+01 1.87309e-04 DD step 244389999 load imb.: force 24.1% Step Time Lambda 244390000 4887800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04644e+03 1.18320e+04 2.05693e+01 4.89769e+01 -8.89179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42752e+04 -1.49726e+04 -1.23218e+05 3.08812e+04 -9.23366e+04 Temperature Pressure (bar) Constr. rmsd 3.02453e+02 4.95163e+01 1.96083e-04 DD step 244394999 load imb.: force 24.5% Step Time Lambda 244395000 4887900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25199e+03 1.19617e+04 1.93790e+01 5.49398e+01 -8.95724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39087e+04 -1.50564e+04 -1.23250e+05 3.03292e+04 -9.29204e+04 Temperature Pressure (bar) Constr. rmsd 2.97047e+02 -7.27112e-01 1.96205e-04 DD step 244399999 load imb.: force 22.6% Step Time Lambda 244400000 4888000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05454e+03 1.18972e+04 1.72279e+01 7.13662e+01 -8.97146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43704e+04 -1.51597e+04 -1.24204e+05 3.08019e+04 -9.34025e+04 Temperature Pressure (bar) Constr. rmsd 3.01677e+02 7.20320e+00 1.97405e-04 DD step 244404999 load imb.: force 21.6% Step Time Lambda 244405000 4888100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08260e+03 1.20624e+04 1.25003e+01 7.40829e+01 -8.94316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40240e+04 -1.51646e+04 -1.23389e+05 3.01680e+04 -9.32205e+04 Temperature Pressure (bar) Constr. rmsd 2.95469e+02 -1.32296e+01 1.81189e-04 DD step 244409999 load imb.: force 23.2% Step Time Lambda 244410000 4888200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98684e+03 1.17519e+04 1.68915e+01 6.69833e+01 -8.94603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39148e+04 -1.50481e+04 -1.23601e+05 3.08243e+04 -9.27763e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 5.30726e+01 1.98382e-04 DD step 244414999 load imb.: force 21.0% Step Time Lambda 244415000 4888300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06573e+03 1.19801e+04 9.23364e+00 6.78944e+01 -8.95927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43269e+04 -1.51452e+04 -1.23942e+05 3.01759e+04 -9.37659e+04 Temperature Pressure (bar) Constr. rmsd 2.95546e+02 3.77283e+01 1.84932e-04 DD step 244419999 load imb.: force 21.6% Step Time Lambda 244420000 4888400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96302e+03 1.19049e+04 2.11429e+01 5.34024e+01 -8.93173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39975e+04 -1.51656e+04 -1.23538e+05 3.06629e+04 -9.28751e+04 Temperature Pressure (bar) Constr. rmsd 3.00315e+02 -2.31882e+01 1.99620e-04 DD step 244424999 load imb.: force 22.8% Step Time Lambda 244425000 4888500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19464e+03 1.19855e+04 2.71740e+01 5.47746e+01 -8.93046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42559e+04 -1.50530e+04 -1.23351e+05 3.08415e+04 -9.25099e+04 Temperature Pressure (bar) Constr. rmsd 3.02065e+02 4.52352e+01 1.98459e-04 DD step 244429999 load imb.: force 22.8% Step Time Lambda 244430000 4888600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09391e+03 1.18703e+04 1.55110e+01 6.34402e+01 -8.94966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38362e+04 -1.51018e+04 -1.23391e+05 3.03222e+04 -9.30691e+04 Temperature Pressure (bar) Constr. rmsd 2.96979e+02 -8.15250e+01 1.84974e-04 DD step 244434999 load imb.: force 24.5% Step Time Lambda 244435000 4888700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08101e+03 1.18248e+04 2.22679e+01 3.73504e+01 -8.95084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38857e+04 -1.50276e+04 -1.23456e+05 3.03420e+04 -9.31142e+04 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 1.14355e+02 1.98222e-04 DD step 244439999 load imb.: force 22.2% Step Time Lambda 244440000 4888800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94545e+03 1.18333e+04 1.10640e+01 6.62949e+01 -8.87940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41665e+04 -1.49737e+04 -1.23078e+05 3.06328e+04 -9.24453e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 -3.15089e+01 1.97279e-04 DD step 244444999 load imb.: force 21.3% Step Time Lambda 244445000 4888900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95543e+03 1.19208e+04 2.08445e+01 9.14642e+01 -8.95711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39797e+04 -1.50943e+04 -1.23657e+05 3.06768e+04 -9.29798e+04 Temperature Pressure (bar) Constr. rmsd 3.00452e+02 -1.72184e+01 1.96142e-04 DD step 244449999 load imb.: force 20.8% Step Time Lambda 244450000 4889000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90242e+03 1.19073e+04 1.44917e+01 5.14055e+01 -8.96654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38267e+04 -1.49500e+04 -1.23566e+05 3.05752e+04 -9.29913e+04 Temperature Pressure (bar) Constr. rmsd 2.99456e+02 2.75722e+01 1.88363e-04 DD step 244454999 load imb.: force 24.3% Step Time Lambda 244455000 4889100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91808e+03 1.16783e+04 2.94819e+01 4.76249e+01 -8.91945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38116e+04 -1.50256e+04 -1.23358e+05 3.07518e+04 -9.26065e+04 Temperature Pressure (bar) Constr. rmsd 3.01186e+02 1.56183e+02 1.97905e-04 DD step 244459999 load imb.: force 20.2% Step Time Lambda 244460000 4889200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13272e+03 1.16629e+04 1.65558e+01 5.63807e+01 -8.94195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36412e+04 -1.51478e+04 -1.23340e+05 3.06640e+04 -9.26761e+04 Temperature Pressure (bar) Constr. rmsd 3.00327e+02 -3.19754e+01 2.00487e-04 DD step 244464999 load imb.: force 24.9% Step Time Lambda 244465000 4889300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02588e+03 1.16147e+04 2.30970e+01 5.25134e+01 -8.89218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38017e+04 -1.49856e+04 -1.22993e+05 3.07563e+04 -9.22366e+04 Temperature Pressure (bar) Constr. rmsd 3.01231e+02 -2.70497e+01 1.90981e-04 DD step 244469999 load imb.: force 21.7% Step Time Lambda 244470000 4889400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12360e+03 1.18863e+04 2.46357e+01 6.69952e+01 -8.97066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39823e+04 -1.51266e+04 -1.23714e+05 3.09777e+04 -9.27362e+04 Temperature Pressure (bar) Constr. rmsd 3.03399e+02 2.60929e+01 1.99568e-04 Writing checkpoint, step 244474800 at Thu Apr 9 17:24:43 2015 DD step 244474999 load imb.: force 23.6% Step Time Lambda 244475000 4889500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03407e+03 1.17089e+04 1.17966e+01 8.29076e+01 -8.90622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40300e+04 -1.50255e+04 -1.23280e+05 3.08103e+04 -9.24698e+04 Temperature Pressure (bar) Constr. rmsd 3.01759e+02 -3.60584e+01 1.93742e-04 DD step 244479999 load imb.: force 23.1% Step Time Lambda 244480000 4889600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06337e+03 1.20273e+04 1.37402e+01 7.20217e+01 -8.91206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40111e+04 -1.49441e+04 -1.22899e+05 3.11084e+04 -9.17910e+04 Temperature Pressure (bar) Constr. rmsd 3.04679e+02 -2.00379e+01 2.06994e-04 DD step 244484999 load imb.: force 21.4% Step Time Lambda 244485000 4889700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97843e+03 1.20647e+04 2.46949e+01 7.36327e+01 -8.92257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42262e+04 -1.50828e+04 -1.23393e+05 3.06431e+04 -9.27501e+04 Temperature Pressure (bar) Constr. rmsd 3.00122e+02 1.13348e+00 1.81299e-04 DD step 244489999 load imb.: force 23.1% Step Time Lambda 244490000 4889800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09137e+03 1.16598e+04 2.60928e+01 4.95751e+01 -8.96913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31424e+04 -1.49899e+04 -1.22997e+05 3.06377e+04 -9.23591e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 -9.12324e+01 1.90689e-04 DD step 244494999 load imb.: force 25.6% Step Time Lambda 244495000 4889900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05373e+03 1.19901e+04 2.92458e+01 5.18976e+01 -8.94764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42496e+04 -1.51325e+04 -1.23733e+05 3.12120e+04 -9.25215e+04 Temperature Pressure (bar) Constr. rmsd 3.05694e+02 3.97034e+01 2.02442e-04 DD step 244499999 load imb.: force 24.2% Step Time Lambda 244500000 4890000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12732e+03 1.18657e+04 1.54629e+01 6.39575e+01 -8.95860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38599e+04 -1.49450e+04 -1.23318e+05 3.05477e+04 -9.27708e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 -3.93774e+01 2.06632e-04 DD step 244504999 load imb.: force 21.0% Step Time Lambda 244505000 4890100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96426e+03 1.17520e+04 1.78933e+01 6.46445e+01 -8.90457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41571e+04 -1.50720e+04 -1.23476e+05 3.08845e+04 -9.25913e+04 Temperature Pressure (bar) Constr. rmsd 3.02487e+02 -2.32873e+01 1.98071e-04 DD step 244509999 load imb.: force 24.2% Step Time Lambda 244510000 4890200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12861e+03 1.18251e+04 8.02638e+00 7.61144e+01 -8.90390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42621e+04 -1.50450e+04 -1.23308e+05 3.08834e+04 -9.24248e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 7.58128e+01 1.89307e-04 DD step 244514999 load imb.: force 24.5% Step Time Lambda 244515000 4890300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07976e+03 1.15490e+04 3.43969e+01 6.64146e+01 -8.90554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35449e+04 -1.50294e+04 -1.22900e+05 3.12618e+04 -9.16383e+04 Temperature Pressure (bar) Constr. rmsd 3.06182e+02 -1.00525e+02 2.11875e-04 DD step 244519999 load imb.: force 25.5% Step Time Lambda 244520000 4890400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12623e+03 1.19758e+04 1.75124e+01 5.13406e+01 -8.93866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40184e+04 -1.50990e+04 -1.23333e+05 3.07785e+04 -9.25546e+04 Temperature Pressure (bar) Constr. rmsd 3.01448e+02 8.36489e+01 2.11475e-04 DD step 244524999 load imb.: force 23.2% Step Time Lambda 244525000 4890500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11525e+03 1.21357e+04 1.91663e+01 4.58980e+01 -8.93824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42012e+04 -1.51300e+04 -1.23398e+05 3.05967e+04 -9.28009e+04 Temperature Pressure (bar) Constr. rmsd 2.99668e+02 -2.70420e+01 1.98836e-04 DD step 244529999 load imb.: force 24.0% Step Time Lambda 244530000 4890600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89395e+03 1.20197e+04 1.88425e+01 8.59015e+01 -8.91588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40788e+04 -1.50986e+04 -1.23318e+05 3.06124e+04 -9.27053e+04 Temperature Pressure (bar) Constr. rmsd 2.99822e+02 -4.56240e+01 1.91701e-04 DD step 244534999 load imb.: force 23.1% Step Time Lambda 244535000 4890700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02667e+03 1.19743e+04 1.44010e+01 5.57955e+01 -8.92465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40493e+04 -1.49814e+04 -1.23206e+05 3.05813e+04 -9.26248e+04 Temperature Pressure (bar) Constr. rmsd 2.99516e+02 -1.50650e+01 1.99544e-04 DD step 244539999 load imb.: force 25.0% Step Time Lambda 244540000 4890800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16635e+03 1.19161e+04 1.86048e+01 7.97684e+01 -8.93661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42009e+04 -1.49694e+04 -1.23356e+05 3.02212e+04 -9.31345e+04 Temperature Pressure (bar) Constr. rmsd 2.95990e+02 4.24292e+01 1.95060e-04 DD step 244544999 load imb.: force 21.0% Step Time Lambda 244545000 4890900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06067e+03 1.21336e+04 2.06532e+01 6.75714e+01 -8.96523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39912e+04 -1.52445e+04 -1.23606e+05 3.03807e+04 -9.32249e+04 Temperature Pressure (bar) Constr. rmsd 2.97552e+02 -3.20618e+01 1.88309e-04 DD step 244549999 load imb.: force 20.4% Step Time Lambda 244550000 4891000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14029e+03 1.18738e+04 2.48725e+01 6.76284e+01 -9.01318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40523e+04 -1.50823e+04 -1.24160e+05 3.04436e+04 -9.37161e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 -1.32887e+02 1.94436e-04 DD step 244554999 load imb.: force 23.9% Step Time Lambda 244555000 4891100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04931e+03 1.20320e+04 1.54638e+01 6.09951e+01 -8.96398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39463e+04 -1.50391e+04 -1.23467e+05 3.13242e+04 -9.21431e+04 Temperature Pressure (bar) Constr. rmsd 3.06793e+02 1.98879e+01 2.12560e-04 DD step 244559999 load imb.: force 23.8% Step Time Lambda 244560000 4891200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26259e+03 1.18999e+04 9.45399e+00 5.66155e+01 -8.94902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43769e+04 -1.50845e+04 -1.23723e+05 3.05775e+04 -9.31455e+04 Temperature Pressure (bar) Constr. rmsd 2.99480e+02 -5.34059e+00 1.87642e-04 DD step 244564999 load imb.: force 20.3% Step Time Lambda 244565000 4891300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07945e+03 1.21310e+04 3.74091e+01 4.69433e+01 -8.93464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44606e+04 -1.51394e+04 -1.23652e+05 3.06746e+04 -9.29769e+04 Temperature Pressure (bar) Constr. rmsd 3.00431e+02 -1.29198e+01 2.03966e-04 DD step 244569999 load imb.: force 24.1% Step Time Lambda 244570000 4891400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98304e+03 1.19886e+04 2.05320e+01 4.93621e+01 -8.98270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36482e+04 -1.51307e+04 -1.23564e+05 3.05493e+04 -9.30151e+04 Temperature Pressure (bar) Constr. rmsd 2.99203e+02 2.77046e+01 1.85627e-04 DD step 244574999 load imb.: force 24.6% Step Time Lambda 244575000 4891500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06917e+03 1.19260e+04 2.88473e+01 6.72319e+01 -8.97379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39207e+04 -1.51017e+04 -1.23669e+05 3.01237e+04 -9.35453e+04 Temperature Pressure (bar) Constr. rmsd 2.95035e+02 -3.59396e+01 1.89552e-04 DD step 244579999 load imb.: force 21.4% Step Time Lambda 244580000 4891600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96898e+03 1.18984e+04 1.93081e+01 4.19444e+01 -8.90701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43367e+04 -1.50770e+04 -1.23555e+05 3.03179e+04 -9.32374e+04 Temperature Pressure (bar) Constr. rmsd 2.96937e+02 1.03495e+02 2.02415e-04 DD step 244584999 load imb.: force 22.5% Step Time Lambda 244585000 4891700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95203e+03 1.20755e+04 1.33076e+01 6.51088e+01 -8.89139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38526e+04 -1.50922e+04 -1.22753e+05 3.05044e+04 -9.22483e+04 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 6.10654e+01 2.06284e-04 DD step 244589999 load imb.: force 23.5% Step Time Lambda 244590000 4891800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18744e+03 1.19045e+04 1.26027e+01 7.50435e+01 -8.92483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37406e+04 -1.49852e+04 -1.22795e+05 3.09692e+04 -9.18254e+04 Temperature Pressure (bar) Constr. rmsd 3.03315e+02 6.78016e+01 1.99629e-04 DD step 244594999 load imb.: force 25.0% Step Time Lambda 244595000 4891900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21698e+03 1.20979e+04 1.10470e+01 4.11164e+01 -8.93405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41353e+04 -1.52262e+04 -1.23335e+05 3.04453e+04 -9.28897e+04 Temperature Pressure (bar) Constr. rmsd 2.98185e+02 -4.73100e+01 2.04760e-04 DD step 244599999 load imb.: force 20.5% Step Time Lambda 244600000 4892000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96820e+03 1.21496e+04 2.70480e+01 6.67402e+01 -8.89354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34469e+04 -1.50204e+04 -1.22191e+05 3.02987e+04 -9.18925e+04 Temperature Pressure (bar) Constr. rmsd 2.96748e+02 -5.78695e+01 2.03862e-04 DD step 244604999 load imb.: force 25.2% Step Time Lambda 244605000 4892100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14926e+03 1.17538e+04 2.10397e+01 7.61372e+01 -8.92832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36180e+04 -1.49415e+04 -1.22842e+05 3.08419e+04 -9.20005e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 7.20372e-01 1.96537e-04 DD step 244609999 load imb.: force 21.4% Step Time Lambda 244610000 4892200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89916e+03 1.21601e+04 1.39320e+01 4.36041e+01 -8.90121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43662e+04 -1.49719e+04 -1.23233e+05 3.06109e+04 -9.26224e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -3.42923e+01 1.96287e-04 DD step 244614999 load imb.: force 23.2% Step Time Lambda 244615000 4892300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14047e+03 1.19685e+04 2.07184e+01 3.73772e+01 -9.01076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33345e+04 -1.50256e+04 -1.23301e+05 3.11648e+04 -9.21359e+04 Temperature Pressure (bar) Constr. rmsd 3.05232e+02 -1.03363e+01 1.98139e-04 DD step 244619999 load imb.: force 20.5% Step Time Lambda 244620000 4892400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90156e+03 1.17148e+04 5.75873e+00 9.67042e+01 -8.89706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37416e+04 -1.49080e+04 -1.22901e+05 3.04030e+04 -9.24984e+04 Temperature Pressure (bar) Constr. rmsd 2.97770e+02 -6.61819e+01 2.08135e-04 DD step 244624999 load imb.: force 22.1% Step Time Lambda 244625000 4892500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27661e+03 1.18989e+04 2.37652e+01 6.35696e+01 -8.94231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42728e+04 -1.51383e+04 -1.23571e+05 3.05874e+04 -9.29839e+04 Temperature Pressure (bar) Constr. rmsd 2.99576e+02 -4.31377e+01 1.94116e-04 DD step 244629999 load imb.: force 22.0% Step Time Lambda 244630000 4892600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02718e+03 1.18097e+04 2.11244e+01 5.68204e+01 -8.90974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34469e+04 -1.49870e+04 -1.22617e+05 3.07934e+04 -9.18232e+04 Temperature Pressure (bar) Constr. rmsd 3.01594e+02 -7.37812e+01 1.96821e-04 DD step 244634999 load imb.: force 20.8% Step Time Lambda 244635000 4892700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98087e+03 1.18263e+04 1.77658e+01 3.74215e+01 -8.96113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35757e+04 -1.50175e+04 -1.23342e+05 3.11132e+04 -9.22289e+04 Temperature Pressure (bar) Constr. rmsd 3.04726e+02 -6.82615e+01 2.03812e-04 DD step 244639999 load imb.: force 22.7% Step Time Lambda 244640000 4892800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16333e+03 1.17335e+04 2.04993e+01 4.99418e+01 -8.90486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37887e+04 -1.49610e+04 -1.22831e+05 3.02643e+04 -9.25668e+04 Temperature Pressure (bar) Constr. rmsd 2.96412e+02 2.74010e+01 1.96262e-04 DD step 244644999 load imb.: force 21.4% Step Time Lambda 244645000 4892900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94317e+03 1.16404e+04 1.86866e+01 5.04207e+01 -8.96288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39506e+04 -1.49366e+04 -1.23863e+05 3.04512e+04 -9.34123e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 4.52601e+01 1.92493e-04 DD step 244649999 load imb.: force 20.0% Step Time Lambda 244650000 4893000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96189e+03 1.17791e+04 1.49520e+01 5.17224e+01 -8.94028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33558e+04 -1.48111e+04 -1.22762e+05 3.09858e+04 -9.17762e+04 Temperature Pressure (bar) Constr. rmsd 3.03478e+02 -4.40440e+01 1.92375e-04 DD step 244654999 load imb.: force 23.1% Step Time Lambda 244655000 4893100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85450e+03 1.18743e+04 3.43543e+01 5.67180e+01 -8.96303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39519e+04 -1.50031e+04 -1.23765e+05 3.08706e+04 -9.28949e+04 Temperature Pressure (bar) Constr. rmsd 3.02350e+02 7.56350e+01 1.96182e-04 DD step 244659999 load imb.: force 21.9% Step Time Lambda 244660000 4893200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19509e+03 1.21226e+04 1.33286e+01 6.32533e+01 -8.92574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45131e+04 -1.52195e+04 -1.23596e+05 3.01970e+04 -9.33987e+04 Temperature Pressure (bar) Constr. rmsd 2.95753e+02 6.70772e+01 1.92475e-04 DD step 244664999 load imb.: force 24.9% Step Time Lambda 244665000 4893300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93603e+03 1.17759e+04 2.26343e+01 5.56016e+01 -8.91378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39407e+04 -1.50247e+04 -1.23313e+05 3.05488e+04 -9.27642e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -4.84609e+01 1.94851e-04 DD step 244669999 load imb.: force 24.5% Step Time Lambda 244670000 4893400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29759e+03 1.20049e+04 1.83212e+01 6.20744e+01 -8.98218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37347e+04 -1.51277e+04 -1.23301e+05 3.00218e+04 -9.32795e+04 Temperature Pressure (bar) Constr. rmsd 2.94037e+02 -5.87924e+01 1.87408e-04 DD step 244674999 load imb.: force 24.7% Step Time Lambda 244675000 4893500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85752e+03 1.19884e+04 9.59156e+00 5.30622e+01 -8.89650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43672e+04 -1.50110e+04 -1.23435e+05 3.07367e+04 -9.26980e+04 Temperature Pressure (bar) Constr. rmsd 3.01038e+02 7.84908e+01 2.10112e-04 DD step 244679999 load imb.: force 27.5% Step Time Lambda 244680000 4893600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30483e+03 1.18570e+04 2.09514e+01 5.74649e+01 -8.97374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38534e+04 -1.50359e+04 -1.23386e+05 3.08937e+04 -9.24928e+04 Temperature Pressure (bar) Constr. rmsd 3.02576e+02 -5.11847e+00 1.98310e-04 DD step 244684999 load imb.: force 21.0% Step Time Lambda 244685000 4893700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96800e+03 1.19326e+04 1.84694e+01 6.21723e+01 -8.92435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37661e+04 -1.49547e+04 -1.22983e+05 3.08217e+04 -9.21614e+04 Temperature Pressure (bar) Constr. rmsd 3.01871e+02 -1.54979e+01 2.02987e-04 DD step 244689999 load imb.: force 24.8% Step Time Lambda 244690000 4893800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26634e+03 1.22614e+04 2.24377e+01 6.95850e+01 -8.93800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49635e+04 -1.53650e+04 -1.24089e+05 3.03913e+04 -9.36974e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 -3.75263e+01 2.04489e-04 DD step 244694999 load imb.: force 26.0% Step Time Lambda 244695000 4893900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14483e+03 1.18390e+04 2.10052e+01 5.95701e+01 -8.87981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42035e+04 -1.49540e+04 -1.22891e+05 3.05300e+04 -9.23613e+04 Temperature Pressure (bar) Constr. rmsd 2.99014e+02 4.58842e+01 1.94374e-04 DD step 244699999 load imb.: force 23.5% Step Time Lambda 244700000 4894000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05944e+03 1.19139e+04 2.03355e+01 5.62719e+01 -8.91814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37137e+04 -1.49400e+04 -1.22785e+05 3.10598e+04 -9.17252e+04 Temperature Pressure (bar) Constr. rmsd 3.04203e+02 -1.79674e+01 1.99380e-04 DD step 244704999 load imb.: force 21.0% Step Time Lambda 244705000 4894100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97170e+03 1.21375e+04 1.44359e+01 6.35478e+01 -8.94126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46632e+04 -1.51198e+04 -1.24009e+05 3.10036e+04 -9.30050e+04 Temperature Pressure (bar) Constr. rmsd 3.03652e+02 5.72430e+01 2.07140e-04 DD step 244709999 load imb.: force 26.2% Step Time Lambda 244710000 4894200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04184e+03 1.19999e+04 2.29711e+01 6.34193e+01 -8.93966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36225e+04 -1.49363e+04 -1.22827e+05 3.06262e+04 -9.22010e+04 Temperature Pressure (bar) Constr. rmsd 2.99956e+02 -1.12444e+02 1.96625e-04 DD step 244714999 load imb.: force 21.9% Step Time Lambda 244715000 4894300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10308e+03 1.19493e+04 2.77574e+01 5.32119e+01 -8.92168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37962e+04 -1.49259e+04 -1.22805e+05 3.05723e+04 -9.22331e+04 Temperature Pressure (bar) Constr. rmsd 2.99429e+02 -1.59028e+01 2.03152e-04 DD step 244719999 load imb.: force 26.8% Step Time Lambda 244720000 4894400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02289e+03 1.18582e+04 1.70054e+01 5.48291e+01 -8.91726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43430e+04 -1.51089e+04 -1.23672e+05 3.04047e+04 -9.32669e+04 Temperature Pressure (bar) Constr. rmsd 2.97787e+02 -1.95058e+01 1.99462e-04 DD step 244724999 load imb.: force 25.7% Step Time Lambda 244725000 4894500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97199e+03 1.18030e+04 3.10543e+01 7.75820e+01 -8.90468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34043e+04 -1.49343e+04 -1.22502e+05 3.05249e+04 -9.19768e+04 Temperature Pressure (bar) Constr. rmsd 2.98964e+02 -3.09990e+01 1.86645e-04 DD step 244729999 load imb.: force 24.1% Step Time Lambda 244730000 4894600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76837e+03 1.20982e+04 1.22449e+01 5.51872e+01 -8.87430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43124e+04 -1.49958e+04 -1.23117e+05 3.07509e+04 -9.23663e+04 Temperature Pressure (bar) Constr. rmsd 3.01178e+02 -2.03920e+01 2.04947e-04 DD step 244734999 load imb.: force 24.8% Step Time Lambda 244735000 4894700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28648e+03 1.17723e+04 2.84554e+01 3.98511e+01 -8.95884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35940e+04 -1.48906e+04 -1.22946e+05 3.04986e+04 -9.24473e+04 Temperature Pressure (bar) Constr. rmsd 2.98707e+02 3.69380e+01 1.96932e-04 DD step 244739999 load imb.: force 23.8% Step Time Lambda 244740000 4894800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10846e+03 1.19055e+04 1.54290e+01 6.72557e+01 -8.82482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46108e+04 -1.50357e+04 -1.22798e+05 3.08008e+04 -9.19973e+04 Temperature Pressure (bar) Constr. rmsd 3.01667e+02 -1.54905e+01 2.04155e-04 DD step 244744999 load imb.: force 22.5% Step Time Lambda 244745000 4894900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10310e+03 1.19412e+04 1.46902e+01 6.20237e+01 -8.90038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44731e+04 -1.51722e+04 -1.23528e+05 3.04318e+04 -9.30963e+04 Temperature Pressure (bar) Constr. rmsd 2.98052e+02 1.77330e+01 1.90252e-04 DD step 244749999 load imb.: force 24.5% Step Time Lambda 244750000 4895000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13093e+03 1.18866e+04 2.55563e+01 8.59937e+01 -8.91426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35880e+04 -1.50562e+04 -1.22658e+05 3.10145e+04 -9.16432e+04 Temperature Pressure (bar) Constr. rmsd 3.03760e+02 -1.01844e+02 2.02256e-04 DD step 244754999 load imb.: force 26.2% Step Time Lambda 244755000 4895100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00132e+03 1.18953e+04 1.15345e+01 5.66373e+01 -8.93625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39140e+04 -1.48185e+04 -1.23130e+05 3.09892e+04 -9.21410e+04 Temperature Pressure (bar) Constr. rmsd 3.03512e+02 -5.11142e+01 2.08164e-04 DD step 244759999 load imb.: force 26.3% Step Time Lambda 244760000 4895200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07851e+03 1.19039e+04 2.29614e+01 7.11876e+01 -8.87288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39862e+04 -1.50132e+04 -1.22652e+05 3.08507e+04 -9.18009e+04 Temperature Pressure (bar) Constr. rmsd 3.02155e+02 9.61780e+00 2.01990e-04 DD step 244764999 load imb.: force 19.9% Step Time Lambda 244765000 4895300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18466e+03 1.20283e+04 2.16193e+01 6.92728e+01 -8.89589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47938e+04 -1.52476e+04 -1.23696e+05 3.07220e+04 -9.29743e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 8.77407e+01 2.07211e-04 DD step 244769999 load imb.: force 19.8% Step Time Lambda 244770000 4895400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15127e+03 1.18532e+04 2.64670e+01 7.52112e+01 -8.92695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38189e+04 -1.49947e+04 -1.22977e+05 3.08685e+04 -9.21085e+04 Temperature Pressure (bar) Constr. rmsd 3.02329e+02 9.34061e+01 2.01322e-04 DD step 244774999 load imb.: force 22.3% Step Time Lambda 244775000 4895500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09465e+03 1.16788e+04 1.92906e+01 5.51705e+01 -9.01553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36171e+04 -1.48840e+04 -1.23809e+05 3.01402e+04 -9.36683e+04 Temperature Pressure (bar) Constr. rmsd 2.95197e+02 2.16964e+01 1.84510e-04 DD step 244779999 load imb.: force 23.3% Step Time Lambda 244780000 4895600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78911e+03 1.17135e+04 2.79153e+01 6.90038e+01 -8.89044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42284e+04 -1.48514e+04 -1.23385e+05 3.04890e+04 -9.28958e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 -5.23242e+01 1.91671e-04 DD step 244784999 load imb.: force 24.4% Step Time Lambda 244785000 4895700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01719e+03 1.21052e+04 1.65747e+01 7.13098e+01 -8.93182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45111e+04 -1.51241e+04 -1.23743e+05 3.05692e+04 -9.31739e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 -8.17193e+01 1.97813e-04 DD step 244789999 load imb.: force 22.4% Step Time Lambda 244790000 4895800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99400e+03 1.19090e+04 1.61494e+01 7.74881e+01 -8.88654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37821e+04 -1.49674e+04 -1.22618e+05 3.04557e+04 -9.21626e+04 Temperature Pressure (bar) Constr. rmsd 2.98286e+02 -2.08528e+01 1.81630e-04 DD step 244794999 load imb.: force 22.1% Step Time Lambda 244795000 4895900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05798e+03 1.18231e+04 1.72996e+01 5.87702e+01 -8.89060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44477e+04 -1.50410e+04 -1.23438e+05 3.11956e+04 -9.22419e+04 Temperature Pressure (bar) Constr. rmsd 3.05533e+02 3.98345e+01 2.03300e-04 DD step 244799999 load imb.: force 26.8% Step Time Lambda 244800000 4896000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03646e+03 1.18914e+04 2.08311e+01 7.34560e+01 -8.91208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34290e+04 -1.49737e+04 -1.22501e+05 3.10216e+04 -9.14798e+04 Temperature Pressure (bar) Constr. rmsd 3.03829e+02 -4.30900e+00 1.91386e-04 DD step 244804999 load imb.: force 21.2% Step Time Lambda 244805000 4896100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09667e+03 1.17930e+04 2.42260e+01 6.04625e+01 -8.91726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39123e+04 -1.49778e+04 -1.23088e+05 3.11162e+04 -9.19721e+04 Temperature Pressure (bar) Constr. rmsd 3.04756e+02 -6.63739e+01 2.06488e-04 DD step 244809999 load imb.: force 22.0% Step Time Lambda 244810000 4896200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98044e+03 1.18401e+04 2.28110e+01 7.03377e+01 -8.88672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38566e+04 -1.49019e+04 -1.22712e+05 3.04587e+04 -9.22534e+04 Temperature Pressure (bar) Constr. rmsd 2.98316e+02 -3.86507e+01 2.04078e-04 DD step 244814999 load imb.: force 20.6% Step Time Lambda 244815000 4896300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98973e+03 1.17579e+04 1.56978e+01 4.84494e+01 -8.97502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38368e+04 -1.48357e+04 -1.23611e+05 3.09555e+04 -9.26554e+04 Temperature Pressure (bar) Constr. rmsd 3.03182e+02 4.92265e+01 1.99394e-04 DD step 244819999 load imb.: force 23.9% Step Time Lambda 244820000 4896400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06717e+03 1.18768e+04 3.17384e+01 5.94507e+01 -8.94857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36591e+04 -1.50266e+04 -1.23136e+05 3.08820e+04 -9.22543e+04 Temperature Pressure (bar) Constr. rmsd 3.02462e+02 4.80404e+00 2.00885e-04 DD step 244824999 load imb.: force 23.5% Step Time Lambda 244825000 4896500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03118e+03 1.19865e+04 2.21965e+01 3.84210e+01 -8.85776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39893e+04 -1.49560e+04 -1.22445e+05 3.09435e+04 -9.15011e+04 Temperature Pressure (bar) Constr. rmsd 3.03064e+02 -2.47659e+01 2.00070e-04 DD step 244829999 load imb.: force 21.7% Step Time Lambda 244830000 4896600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94667e+03 1.18292e+04 7.51173e+00 3.83544e+01 -8.89188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42818e+04 -1.49745e+04 -1.23353e+05 3.04045e+04 -9.29488e+04 Temperature Pressure (bar) Constr. rmsd 2.97785e+02 1.06888e+02 1.88669e-04 DD step 244834999 load imb.: force 24.2% Step Time Lambda 244835000 4896700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02045e+03 1.18728e+04 1.02621e+01 6.51351e+01 -8.89402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.50633e+04 -1.23200e+05 3.05536e+04 -9.26464e+04 Temperature Pressure (bar) Constr. rmsd 2.99246e+02 1.24333e+01 2.11052e-04 DD step 244839999 load imb.: force 22.0% Step Time Lambda 244840000 4896800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01321e+03 1.19664e+04 2.98438e+01 5.32960e+01 -8.91530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41788e+04 -1.51501e+04 -1.23419e+05 3.10036e+04 -9.24156e+04 Temperature Pressure (bar) Constr. rmsd 3.03652e+02 -2.35119e+01 2.08139e-04 DD step 244844999 load imb.: force 24.9% Step Time Lambda 244845000 4896900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19217e+03 1.19102e+04 1.17062e+01 6.72166e+01 -8.94487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39502e+04 -1.51231e+04 -1.23341e+05 3.06215e+04 -9.27192e+04 Temperature Pressure (bar) Constr. rmsd 2.99910e+02 4.08706e+01 1.94134e-04 DD step 244849999 load imb.: force 23.4% Step Time Lambda 244850000 4897000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12116e+03 1.20873e+04 1.92459e+01 4.58542e+01 -8.92641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40378e+04 -1.50902e+04 -1.23118e+05 3.09721e+04 -9.21464e+04 Temperature Pressure (bar) Constr. rmsd 3.03344e+02 -9.36200e+00 2.08378e-04 DD step 244854999 load imb.: force 23.7% Step Time Lambda 244855000 4897100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95336e+03 1.18300e+04 1.11213e+01 5.54422e+01 -8.85133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40841e+04 -1.50276e+04 -1.22775e+05 2.98839e+04 -9.28912e+04 Temperature Pressure (bar) Constr. rmsd 2.92686e+02 6.48351e+01 2.02706e-04 DD step 244859999 load imb.: force 22.1% Step Time Lambda 244860000 4897200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09255e+03 1.17645e+04 2.87609e+01 5.31609e+01 -8.89574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39232e+04 -1.49958e+04 -1.22937e+05 3.03684e+04 -9.25690e+04 Temperature Pressure (bar) Constr. rmsd 2.97431e+02 1.17157e+02 1.93253e-04 DD step 244864999 load imb.: force 23.9% Step Time Lambda 244865000 4897300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99371e+03 1.16543e+04 1.46994e+01 6.22580e+01 -8.92724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37716e+04 -1.49806e+04 -1.23300e+05 3.11271e+04 -9.21726e+04 Temperature Pressure (bar) Constr. rmsd 3.04862e+02 -3.01276e+01 1.96173e-04 DD step 244869999 load imb.: force 21.0% Step Time Lambda 244870000 4897400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10607e+03 1.18343e+04 1.74984e+01 6.59821e+01 -8.90414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41130e+04 -1.50142e+04 -1.23145e+05 3.07185e+04 -9.24263e+04 Temperature Pressure (bar) Constr. rmsd 3.00860e+02 -1.11339e+02 1.91221e-04 DD step 244874999 load imb.: force 21.5% Step Time Lambda 244875000 4897500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98901e+03 1.18841e+04 2.12172e+01 6.07673e+01 -8.93725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38995e+04 -1.50121e+04 -1.23329e+05 3.04533e+04 -9.28758e+04 Temperature Pressure (bar) Constr. rmsd 2.98263e+02 4.17802e+01 2.05547e-04 DD step 244879999 load imb.: force 19.4% Step Time Lambda 244880000 4897600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95611e+03 1.19627e+04 1.59991e+01 4.62341e+01 -8.89947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42382e+04 -1.50302e+04 -1.23282e+05 3.06818e+04 -9.26002e+04 Temperature Pressure (bar) Constr. rmsd 3.00501e+02 4.24827e+00 2.04716e-04 DD step 244884999 load imb.: force 23.6% Step Time Lambda 244885000 4897700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02184e+03 1.19655e+04 1.09373e+01 5.89902e+01 -8.89444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37766e+04 -1.48872e+04 -1.22551e+05 3.06108e+04 -9.19402e+04 Temperature Pressure (bar) Constr. rmsd 2.99806e+02 3.32176e+01 2.01032e-04 DD step 244889999 load imb.: force 22.1% Step Time Lambda 244890000 4897800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99237e+03 1.19727e+04 1.25156e+01 7.43742e+01 -8.97258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41232e+04 -1.51722e+04 -1.23969e+05 3.05049e+04 -9.34644e+04 Temperature Pressure (bar) Constr. rmsd 2.98768e+02 -1.11898e+02 1.93900e-04 DD step 244894999 load imb.: force 21.9% Step Time Lambda 244895000 4897900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.78936e+03 1.18299e+04 2.10414e+01 6.19568e+01 -8.90594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40808e+04 -1.49772e+04 -1.23415e+05 3.06123e+04 -9.28027e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 2.99309e+00 1.94178e-04 DD step 244899999 load imb.: force 23.0% Step Time Lambda 244900000 4898000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12900e+03 1.19131e+04 1.79992e+01 5.70179e+01 -8.96515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32188e+04 -1.49637e+04 -1.22717e+05 3.08535e+04 -9.18635e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -5.37590e+01 2.15031e-04 DD step 244904999 load imb.: force 23.3% Step Time Lambda 244905000 4898100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05448e+03 1.19261e+04 2.82235e+01 6.66912e+01 -8.95667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39756e+04 -1.51038e+04 -1.23571e+05 3.06307e+04 -9.29398e+04 Temperature Pressure (bar) Constr. rmsd 3.00000e+02 -7.94658e+01 2.02377e-04 DD step 244909999 load imb.: force 22.2% Step Time Lambda 244910000 4898200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22357e+03 1.19445e+04 1.88237e+01 7.56326e+01 -8.93187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44660e+04 -1.52127e+04 -1.23735e+05 3.07315e+04 -9.30034e+04 Temperature Pressure (bar) Constr. rmsd 3.00988e+02 5.95624e+01 2.04394e-04 DD step 244914999 load imb.: force 23.2% Step Time Lambda 244915000 4898300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98855e+03 1.20024e+04 1.76290e+01 5.42477e+01 -8.97603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41181e+04 -1.50439e+04 -1.23859e+05 3.06030e+04 -9.32564e+04 Temperature Pressure (bar) Constr. rmsd 2.99729e+02 -1.51965e+01 1.86791e-04 DD step 244919999 load imb.: force 20.8% Step Time Lambda 244920000 4898400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22548e+03 1.18180e+04 1.18305e+01 7.21682e+01 -8.94271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39333e+04 -1.49862e+04 -1.23219e+05 3.08133e+04 -9.24058e+04 Temperature Pressure (bar) Constr. rmsd 3.01789e+02 -4.74880e+01 2.00143e-04 DD step 244924999 load imb.: force 21.3% Step Time Lambda 244925000 4898500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98805e+03 1.17188e+04 2.05006e+01 7.61033e+01 -8.90271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37149e+04 -1.49461e+04 -1.22885e+05 3.02847e+04 -9.25999e+04 Temperature Pressure (bar) Constr. rmsd 2.96612e+02 1.16978e+01 1.83960e-04 DD step 244929999 load imb.: force 23.1% Step Time Lambda 244930000 4898600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24920e+03 1.16728e+04 1.44404e+01 5.82367e+01 -9.03122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29767e+04 -1.50640e+04 -1.23358e+05 3.03891e+04 -9.29692e+04 Temperature Pressure (bar) Constr. rmsd 2.97634e+02 -1.28546e+01 1.94793e-04 DD step 244934999 load imb.: force 22.2% Step Time Lambda 244935000 4898700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96034e+03 1.19237e+04 1.93573e+01 6.22952e+01 -8.92514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36283e+04 -1.49951e+04 -1.22909e+05 3.09078e+04 -9.20014e+04 Temperature Pressure (bar) Constr. rmsd 3.02714e+02 -7.70965e+00 1.99666e-04 Writing checkpoint, step 244938455 at Thu Apr 9 17:39:43 2015 DD step 244939999 load imb.: force 27.3% Step Time Lambda 244940000 4898800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07961e+03 1.21503e+04 9.70029e+00 3.86362e+01 -8.88912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42310e+04 -1.52340e+04 -1.23078e+05 3.02770e+04 -9.28010e+04 Temperature Pressure (bar) Constr. rmsd 2.96536e+02 -1.91238e+01 1.94954e-04 DD step 244944999 load imb.: force 26.4% Step Time Lambda 244945000 4898900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97353e+03 1.18242e+04 1.18938e+01 7.45305e+01 -8.93746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41788e+04 -1.50420e+04 -1.23711e+05 3.06404e+04 -9.30709e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 6.83891e+00 2.04086e-04 DD step 244949999 load imb.: force 25.6% Step Time Lambda 244950000 4899000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05960e+03 1.20139e+04 2.14049e+01 8.02249e+01 -8.97714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42771e+04 -1.50428e+04 -1.23916e+05 3.06728e+04 -9.32433e+04 Temperature Pressure (bar) Constr. rmsd 3.00413e+02 1.34274e+01 1.90936e-04 DD step 244954999 load imb.: force 22.0% Step Time Lambda 244955000 4899100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98575e+03 1.19497e+04 9.31041e+00 6.04991e+01 -8.92776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39876e+04 -1.50529e+04 -1.23313e+05 3.05856e+04 -9.27273e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 -1.41694e+01 1.92710e-04 DD step 244959999 load imb.: force 22.2% Step Time Lambda 244960000 4899200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94418e+03 1.20185e+04 5.33278e+00 6.58708e+01 -8.90282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39567e+04 -1.50293e+04 -1.22980e+05 3.06384e+04 -9.23419e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 -8.39328e+00 1.98350e-04 DD step 244964999 load imb.: force 23.1% Step Time Lambda 244965000 4899300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11373e+03 1.19932e+04 1.56156e+01 5.07661e+01 -8.91749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45994e+04 -1.50996e+04 -1.23701e+05 3.05435e+04 -9.31571e+04 Temperature Pressure (bar) Constr. rmsd 2.99146e+02 3.47899e+01 1.97235e-04 DD step 244969999 load imb.: force 24.4% Step Time Lambda 244970000 4899400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97423e+03 1.19508e+04 2.70678e+01 5.79151e+01 -8.96563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34888e+04 -1.50034e+04 -1.23139e+05 3.08671e+04 -9.22715e+04 Temperature Pressure (bar) Constr. rmsd 3.02315e+02 -4.52499e+01 2.06830e-04 DD step 244974999 load imb.: force 24.0% Step Time Lambda 244975000 4899500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09300e+03 1.17566e+04 1.54798e+01 7.50671e+01 -8.94729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44617e+04 -1.49668e+04 -1.23961e+05 3.06269e+04 -9.33343e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 1.31415e+02 2.03746e-04 DD step 244979999 load imb.: force 21.4% Step Time Lambda 244980000 4899600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29153e+03 1.19061e+04 1.28303e+01 5.82551e+01 -8.96547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37031e+04 -1.50487e+04 -1.23138e+05 3.05239e+04 -9.26139e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 -1.02645e+01 1.93154e-04 DD step 244984999 load imb.: force 24.0% Step Time Lambda 244985000 4899700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06818e+03 1.20229e+04 1.18687e+01 6.43779e+01 -8.92345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43566e+04 -1.51423e+04 -1.23566e+05 3.07707e+04 -9.27953e+04 Temperature Pressure (bar) Constr. rmsd 3.01372e+02 4.54781e+01 1.89492e-04 DD step 244989999 load imb.: force 22.8% Step Time Lambda 244990000 4899800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96910e+03 1.17536e+04 2.23353e+01 7.20515e+01 -8.94265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36457e+04 -1.50498e+04 -1.23305e+05 3.10661e+04 -9.22389e+04 Temperature Pressure (bar) Constr. rmsd 3.04265e+02 -6.99524e+00 2.06251e-04 DD step 244994999 load imb.: force 21.8% Step Time Lambda 244995000 4899900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98748e+03 1.20459e+04 1.84494e+01 5.75957e+01 -8.92215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37224e+04 -1.49702e+04 -1.22805e+05 3.11500e+04 -9.16547e+04 Temperature Pressure (bar) Constr. rmsd 3.05086e+02 -1.23114e+02 2.08871e-04 DD step 244999999 load imb.: force 21.2% Step Time Lambda 245000000 4900000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18314e+03 1.18194e+04 2.23556e+01 4.67089e+01 -8.93829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41653e+04 -1.51329e+04 -1.23609e+05 3.07026e+04 -9.29069e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 -1.13556e+02 2.06300e-04 DD step 245004999 load imb.: force 20.7% Step Time Lambda 245005000 4900100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90112e+03 1.16849e+04 2.07668e+01 6.25464e+01 -8.91652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38550e+04 -1.50588e+04 -1.23410e+05 3.10393e+04 -9.23705e+04 Temperature Pressure (bar) Constr. rmsd 3.04002e+02 5.50557e+01 1.97996e-04 DD step 245009999 load imb.: force 23.0% Step Time Lambda 245010000 4900200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98761e+03 1.19196e+04 1.75528e+01 5.41313e+01 -8.88310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39991e+04 -1.50579e+04 -1.22909e+05 3.05378e+04 -9.23714e+04 Temperature Pressure (bar) Constr. rmsd 2.99090e+02 8.26823e+01 1.92107e-04 DD step 245014999 load imb.: force 20.4% Step Time Lambda 245015000 4900300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93198e+03 1.15919e+04 8.90879e+00 6.44473e+01 -8.94609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36499e+04 -1.48899e+04 -1.23403e+05 3.04845e+04 -9.29190e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 -2.74688e+01 1.83990e-04 DD step 245019999 load imb.: force 23.7% Step Time Lambda 245020000 4900400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93544e+03 1.17999e+04 2.27628e+01 5.75596e+01 -8.92165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41956e+04 -1.49798e+04 -1.23576e+05 3.04886e+04 -9.30877e+04 Temperature Pressure (bar) Constr. rmsd 2.98609e+02 -3.96230e+01 1.84965e-04 DD step 245024999 load imb.: force 25.3% Step Time Lambda 245025000 4900500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87486e+03 1.17797e+04 1.54787e+01 4.60299e+01 -8.94069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40991e+04 -1.49900e+04 -1.23780e+05 3.08627e+04 -9.29173e+04 Temperature Pressure (bar) Constr. rmsd 3.02272e+02 6.84756e+01 2.05756e-04 DD step 245029999 load imb.: force 20.7% Step Time Lambda 245030000 4900600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98666e+03 1.16433e+04 3.04059e+01 5.63888e+01 -8.92397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38645e+04 -1.49203e+04 -1.23308e+05 3.10946e+04 -9.22131e+04 Temperature Pressure (bar) Constr. rmsd 3.04543e+02 1.47775e+02 1.97919e-04 DD step 245034999 load imb.: force 23.8% Step Time Lambda 245035000 4900700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11478e+03 1.17388e+04 3.09549e+01 7.25747e+01 -8.89890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43303e+04 -1.50162e+04 -1.23378e+05 3.05257e+04 -9.28527e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 6.61392e+01 1.81588e-04 DD step 245039999 load imb.: force 22.0% Step Time Lambda 245040000 4900800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06416e+03 1.18286e+04 1.81001e+01 5.65886e+01 -9.01419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32031e+04 -1.49060e+04 -1.23284e+05 3.07897e+04 -9.24938e+04 Temperature Pressure (bar) Constr. rmsd 3.01557e+02 3.49711e+01 2.11804e-04 DD step 245044999 load imb.: force 22.0% Step Time Lambda 245045000 4900900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25509e+03 1.18719e+04 2.19560e+01 5.02598e+01 -8.92954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39890e+04 -1.50347e+04 -1.23120e+05 3.01209e+04 -9.29990e+04 Temperature Pressure (bar) Constr. rmsd 2.95007e+02 4.63587e+01 2.01339e-04 DD step 245049999 load imb.: force 21.9% Step Time Lambda 245050000 4901000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92356e+03 1.18693e+04 1.59614e+01 7.92951e+01 -8.89685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34737e+04 -1.50010e+04 -1.22555e+05 3.05453e+04 -9.20097e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 9.64305e-02 1.90195e-04 DD step 245054999 load imb.: force 22.8% Step Time Lambda 245055000 4901100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08508e+03 1.17394e+04 1.82944e+01 9.46227e+01 -8.97637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36363e+04 -1.49198e+04 -1.23382e+05 3.07054e+04 -9.26771e+04 Temperature Pressure (bar) Constr. rmsd 3.00732e+02 3.01095e+00 1.95984e-04 DD step 245059999 load imb.: force 24.3% Step Time Lambda 245060000 4901200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06497e+03 1.16788e+04 2.16047e+01 6.39023e+01 -8.92564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35577e+04 -1.48396e+04 -1.22824e+05 3.02436e+04 -9.25809e+04 Temperature Pressure (bar) Constr. rmsd 2.96209e+02 2.62866e-01 1.87215e-04 DD step 245064999 load imb.: force 19.2% Step Time Lambda 245065000 4901300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94680e+03 1.17909e+04 2.51149e+01 5.66661e+01 -8.94424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36425e+04 -1.48294e+04 -1.23095e+05 3.09608e+04 -9.21341e+04 Temperature Pressure (bar) Constr. rmsd 3.03233e+02 -4.12320e+01 2.00537e-04 DD step 245069999 load imb.: force 22.6% Step Time Lambda 245070000 4901400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15119e+03 1.20164e+04 1.92818e+01 6.94644e+01 -8.94002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41698e+04 -1.51197e+04 -1.23433e+05 3.03117e+04 -9.31217e+04 Temperature Pressure (bar) Constr. rmsd 2.96876e+02 8.06471e+01 2.01237e-04 DD step 245074999 load imb.: force 23.3% Step Time Lambda 245075000 4901500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05903e+03 1.16851e+04 1.42037e+01 4.00623e+01 -8.95472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29915e+04 -1.49621e+04 -1.22702e+05 3.11422e+04 -9.15602e+04 Temperature Pressure (bar) Constr. rmsd 3.05010e+02 4.62955e+01 2.03618e-04 DD step 245079999 load imb.: force 19.4% Step Time Lambda 245080000 4901600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01026e+03 1.18309e+04 1.25714e+01 6.84923e+01 -8.97947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34663e+04 -1.49091e+04 -1.23248e+05 3.09766e+04 -9.22711e+04 Temperature Pressure (bar) Constr. rmsd 3.03388e+02 2.68904e+01 1.89945e-04 DD step 245084999 load imb.: force 23.7% Step Time Lambda 245085000 4901700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02773e+03 1.18136e+04 2.02951e+01 6.45422e+01 -8.93867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35463e+04 -1.50307e+04 -1.23038e+05 3.08817e+04 -9.21558e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 -3.63190e+01 2.01025e-04 DD step 245089999 load imb.: force 23.0% Step Time Lambda 245090000 4901800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96905e+03 1.18896e+04 2.16446e+01 5.95752e+01 -8.84869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43837e+04 -1.50274e+04 -1.22958e+05 3.06189e+04 -9.23392e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 7.90458e+01 1.92359e-04 DD step 245094999 load imb.: force 23.0% Step Time Lambda 245095000 4901900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26257e+03 1.18214e+04 1.10452e+01 5.72400e+01 -8.97482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39527e+04 -1.50306e+04 -1.23579e+05 3.03275e+04 -9.32518e+04 Temperature Pressure (bar) Constr. rmsd 2.97031e+02 -2.63583e+01 1.98352e-04 DD step 245099999 load imb.: force 24.0% Step Time Lambda 245100000 4902000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21179e+03 1.19404e+04 2.24736e+01 6.97143e+01 -8.96160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42881e+04 -1.50190e+04 -1.23679e+05 3.05196e+04 -9.31590e+04 Temperature Pressure (bar) Constr. rmsd 2.98913e+02 -4.70741e+01 2.00773e-04 DD step 245104999 load imb.: force 21.7% Step Time Lambda 245105000 4902100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14284e+03 1.18644e+04 1.27778e+01 4.78436e+01 -8.95238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41063e+04 -1.50478e+04 -1.23610e+05 3.04881e+04 -9.31220e+04 Temperature Pressure (bar) Constr. rmsd 2.98603e+02 -1.01179e+01 2.03463e-04 DD step 245109999 load imb.: force 22.3% Step Time Lambda 245110000 4902200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99951e+03 1.20174e+04 1.95600e+01 5.55513e+01 -8.95163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43640e+04 -1.52461e+04 -1.24034e+05 3.02077e+04 -9.38268e+04 Temperature Pressure (bar) Constr. rmsd 2.95857e+02 -4.31292e+01 1.85498e-04 DD step 245114999 load imb.: force 22.3% Step Time Lambda 245115000 4902300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18785e+03 1.18736e+04 1.27523e+01 7.29360e+01 -8.93234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37800e+04 -1.50358e+04 -1.22992e+05 3.02978e+04 -9.26943e+04 Temperature Pressure (bar) Constr. rmsd 2.96740e+02 -3.21167e+01 1.87810e-04 DD step 245119999 load imb.: force 27.9% Step Time Lambda 245120000 4902400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02465e+03 1.17074e+04 2.79943e+01 3.72181e+01 -8.90855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37602e+04 -1.48247e+04 -1.22873e+05 3.03173e+04 -9.25558e+04 Temperature Pressure (bar) Constr. rmsd 2.96931e+02 3.04074e+01 1.91027e-04 DD step 245124999 load imb.: force 23.0% Step Time Lambda 245125000 4902500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11638e+03 1.19137e+04 1.73435e+01 4.49724e+01 -8.94670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39106e+04 -1.50663e+04 -1.23352e+05 3.07357e+04 -9.26158e+04 Temperature Pressure (bar) Constr. rmsd 3.01029e+02 4.67849e+01 1.95705e-04 DD step 245129999 load imb.: force 26.2% Step Time Lambda 245130000 4902600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91506e+03 1.16672e+04 9.84167e+00 5.63477e+01 -8.92542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36345e+04 -1.51048e+04 -1.23345e+05 3.07956e+04 -9.25494e+04 Temperature Pressure (bar) Constr. rmsd 3.01615e+02 -6.99152e+01 1.86715e-04 DD step 245134999 load imb.: force 28.9% Step Time Lambda 245135000 4902700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06729e+03 1.18720e+04 2.79000e+01 5.06570e+01 -8.94745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44053e+04 -1.51100e+04 -1.23972e+05 3.03113e+04 -9.36606e+04 Temperature Pressure (bar) Constr. rmsd 2.96872e+02 6.26401e+01 1.88219e-04 DD step 245139999 load imb.: force 23.3% Step Time Lambda 245140000 4902800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91053e+03 1.19209e+04 1.98344e+01 6.65939e+01 -8.99468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37436e+04 -1.48476e+04 -1.23620e+05 3.07342e+04 -9.28860e+04 Temperature Pressure (bar) Constr. rmsd 3.01014e+02 9.96664e+00 1.94529e-04 DD step 245144999 load imb.: force 21.6% Step Time Lambda 245145000 4902900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03969e+03 1.20481e+04 2.12902e+01 5.63348e+01 -9.00044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46623e+04 -1.51175e+04 -1.24619e+05 3.05007e+04 -9.41180e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 3.87770e+01 1.99083e-04 DD step 245149999 load imb.: force 22.6% Step Time Lambda 245150000 4903000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11256e+03 1.19156e+04 2.23330e+01 6.44276e+01 -8.98880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33215e+04 -1.48978e+04 -1.22992e+05 3.05249e+04 -9.24675e+04 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 -1.00146e+02 2.01348e-04 DD step 245154999 load imb.: force 24.2% Step Time Lambda 245155000 4903100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09631e+03 1.17742e+04 6.80341e+00 4.48075e+01 -8.89970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41252e+04 -1.50763e+04 -1.23276e+05 3.06947e+04 -9.25816e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 7.97153e+00 2.01205e-04 DD step 245159999 load imb.: force 24.1% Step Time Lambda 245160000 4903200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09360e+03 1.17206e+04 1.74459e+01 5.45265e+01 -8.88882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38308e+04 -1.48870e+04 -1.22720e+05 3.07552e+04 -9.19645e+04 Temperature Pressure (bar) Constr. rmsd 3.01220e+02 6.75820e+01 2.00927e-04 DD step 245164999 load imb.: force 22.8% Step Time Lambda 245165000 4903300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98184e+03 1.20533e+04 3.03627e+01 3.86698e+01 -8.85140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42925e+04 -1.50205e+04 -1.22723e+05 3.08503e+04 -9.18726e+04 Temperature Pressure (bar) Constr. rmsd 3.02151e+02 4.18211e+01 1.91536e-04 DD step 245169999 load imb.: force 24.6% Step Time Lambda 245170000 4903400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92755e+03 1.19100e+04 1.23307e+01 5.44419e+01 -8.90999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41492e+04 -1.48234e+04 -1.23168e+05 3.04465e+04 -9.27217e+04 Temperature Pressure (bar) Constr. rmsd 2.98196e+02 4.20859e+01 2.01027e-04 DD step 245174999 load imb.: force 22.7% Step Time Lambda 245175000 4903500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29549e+03 1.17884e+04 1.47386e+01 5.72194e+01 -8.89372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43879e+04 -1.50373e+04 -1.23206e+05 3.06836e+04 -9.25228e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 5.70357e+01 1.93158e-04 DD step 245179999 load imb.: force 21.7% Step Time Lambda 245180000 4903600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26728e+03 1.18982e+04 1.20385e+01 5.63007e+01 -8.92437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44552e+04 -1.50776e+04 -1.23543e+05 3.06511e+04 -9.28916e+04 Temperature Pressure (bar) Constr. rmsd 3.00200e+02 1.30561e+02 1.98233e-04 DD step 245184999 load imb.: force 20.2% Step Time Lambda 245185000 4903700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17838e+03 1.16042e+04 1.38064e+01 6.74280e+01 -8.97345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35494e+04 -1.48790e+04 -1.23299e+05 3.07075e+04 -9.25915e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 4.10289e+01 1.96133e-04 DD step 245189999 load imb.: force 22.6% Step Time Lambda 245190000 4903800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21410e+03 1.17458e+04 2.66604e+01 5.00411e+01 -8.94808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34788e+04 -1.49448e+04 -1.22868e+05 3.04215e+04 -9.24463e+04 Temperature Pressure (bar) Constr. rmsd 2.97951e+02 -4.49766e+01 1.87360e-04 DD step 245194999 load imb.: force 22.9% Step Time Lambda 245195000 4903900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27478e+03 1.19377e+04 3.16115e+01 4.24376e+01 -8.94735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37298e+04 -1.50775e+04 -1.22994e+05 3.01579e+04 -9.28363e+04 Temperature Pressure (bar) Constr. rmsd 2.95369e+02 -6.32242e+01 1.85043e-04 DD step 245199999 load imb.: force 26.4% Step Time Lambda 245200000 4904000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97103e+03 1.19555e+04 2.76270e+01 7.21058e+01 -8.92014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40326e+04 -1.49193e+04 -1.23127e+05 3.08146e+04 -9.23124e+04 Temperature Pressure (bar) Constr. rmsd 3.01802e+02 1.35748e+01 1.90196e-04 DD step 245204999 load imb.: force 25.6% Step Time Lambda 245205000 4904100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93439e+03 1.16848e+04 2.43648e+01 5.70812e+01 -8.93303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37090e+04 -1.49729e+04 -1.23312e+05 3.00554e+04 -9.32562e+04 Temperature Pressure (bar) Constr. rmsd 2.94366e+02 -2.49728e+01 1.94115e-04 DD step 245209999 load imb.: force 24.8% Step Time Lambda 245210000 4904200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93525e+03 1.17805e+04 1.38976e+01 6.48783e+01 -8.95763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37524e+04 -1.49640e+04 -1.23498e+05 3.06967e+04 -9.28013e+04 Temperature Pressure (bar) Constr. rmsd 3.00647e+02 -9.66710e+00 2.04037e-04 DD step 245214999 load imb.: force 22.1% Step Time Lambda 245215000 4904300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94963e+03 1.20123e+04 1.57414e+01 4.94133e+01 -8.91558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41800e+04 -1.50969e+04 -1.23406e+05 3.07886e+04 -9.26170e+04 Temperature Pressure (bar) Constr. rmsd 3.01547e+02 6.15912e+01 2.05651e-04 DD step 245219999 load imb.: force 24.6% Step Time Lambda 245220000 4904400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19710e+03 1.18922e+04 1.19548e+01 5.44682e+01 -8.90938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44360e+04 -1.51412e+04 -1.23515e+05 3.06777e+04 -9.28377e+04 Temperature Pressure (bar) Constr. rmsd 3.00461e+02 4.56075e+00 1.85332e-04 DD step 245224999 load imb.: force 20.7% Step Time Lambda 245225000 4904500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29088e+03 1.18034e+04 2.31691e+01 5.67447e+01 -8.94790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41032e+04 -1.51258e+04 -1.23534e+05 3.07022e+04 -9.28316e+04 Temperature Pressure (bar) Constr. rmsd 3.00701e+02 5.96479e+01 2.02984e-04 DD step 245229999 load imb.: force 22.1% Step Time Lambda 245230000 4904600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97681e+03 1.17809e+04 2.41471e+01 4.94557e+01 -8.97579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36451e+04 -1.49510e+04 -1.23523e+05 3.03884e+04 -9.31343e+04 Temperature Pressure (bar) Constr. rmsd 2.97627e+02 -2.41092e+01 1.92307e-04 DD step 245234999 load imb.: force 26.5% Step Time Lambda 245235000 4904700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23850e+03 1.18591e+04 2.51956e+01 8.03258e+01 -8.91540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40847e+04 -1.50386e+04 -1.23074e+05 3.08733e+04 -9.22009e+04 Temperature Pressure (bar) Constr. rmsd 3.02377e+02 -1.44766e+01 1.84690e-04 DD step 245239999 load imb.: force 23.6% Step Time Lambda 245240000 4904800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09526e+03 1.21271e+04 1.64212e+01 6.31759e+01 -8.93291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44686e+04 -1.52184e+04 -1.23714e+05 3.04453e+04 -9.32689e+04 Temperature Pressure (bar) Constr. rmsd 2.98184e+02 3.59879e+01 2.04257e-04 DD step 245244999 load imb.: force 23.1% Step Time Lambda 245245000 4904900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13023e+03 1.18681e+04 1.51662e+01 5.71762e+01 -8.89190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45983e+04 -1.50102e+04 -1.23457e+05 3.07535e+04 -9.27034e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 -7.18781e+00 1.97436e-04 DD step 245249999 load imb.: force 24.4% Step Time Lambda 245250000 4905000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08179e+03 1.19974e+04 2.40688e+01 6.68381e+01 -8.92700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41646e+04 -1.51119e+04 -1.23376e+05 3.08766e+04 -9.24997e+04 Temperature Pressure (bar) Constr. rmsd 3.02409e+02 -1.15682e+01 1.91804e-04 DD step 245254999 load imb.: force 21.2% Step Time Lambda 245255000 4905100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99543e+03 1.20059e+04 3.22744e+01 6.76894e+01 -8.95497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39481e+04 -1.49755e+04 -1.23372e+05 3.08490e+04 -9.25230e+04 Temperature Pressure (bar) Constr. rmsd 3.02138e+02 -1.15969e+01 2.00709e-04 DD step 245259999 load imb.: force 22.3% Step Time Lambda 245260000 4905200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81906e+03 1.19360e+04 2.05019e+01 5.33257e+01 -8.91331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41328e+04 -1.49685e+04 -1.23405e+05 3.10988e+04 -9.23066e+04 Temperature Pressure (bar) Constr. rmsd 3.04585e+02 3.36137e+01 2.03774e-04 DD step 245264999 load imb.: force 24.7% Step Time Lambda 245265000 4905300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04215e+03 1.16531e+04 1.63074e+01 5.86200e+01 -8.87994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32368e+04 -1.49493e+04 -1.22215e+05 3.06567e+04 -9.15586e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 1.34397e+01 1.84560e-04 DD step 245269999 load imb.: force 23.4% Step Time Lambda 245270000 4905400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06794e+03 1.20370e+04 2.38828e+01 5.87453e+01 -8.92985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38827e+04 -1.51616e+04 -1.23155e+05 3.07249e+04 -9.24302e+04 Temperature Pressure (bar) Constr. rmsd 3.00923e+02 -6.29357e+01 1.94239e-04 DD step 245274999 load imb.: force 23.1% Step Time Lambda 245275000 4905500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08433e+03 1.17031e+04 1.29054e+01 7.87146e+01 -8.95814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37566e+04 -1.49672e+04 -1.23426e+05 3.05648e+04 -9.28613e+04 Temperature Pressure (bar) Constr. rmsd 2.99355e+02 -5.60554e+01 1.93443e-04 DD step 245279999 load imb.: force 25.4% Step Time Lambda 245280000 4905600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19048e+03 1.19227e+04 1.53688e+01 5.25817e+01 -8.96264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38790e+04 -1.50275e+04 -1.23352e+05 3.02855e+04 -9.30662e+04 Temperature Pressure (bar) Constr. rmsd 2.96619e+02 -2.47385e+01 1.90794e-04 DD step 245284999 load imb.: force 21.9% Step Time Lambda 245285000 4905700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22851e+03 1.17159e+04 1.96362e+01 5.03561e+01 -8.94549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37992e+04 -1.50189e+04 -1.23259e+05 3.08730e+04 -9.23857e+04 Temperature Pressure (bar) Constr. rmsd 3.02373e+02 -5.77188e+00 1.89557e-04 DD step 245289999 load imb.: force 23.2% Step Time Lambda 245290000 4905800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33105e+03 1.20295e+04 1.92611e+01 5.73936e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42545e+04 -1.51770e+04 -1.23254e+05 3.08152e+04 -9.24387e+04 Temperature Pressure (bar) Constr. rmsd 3.01808e+02 1.80251e+01 1.90317e-04 DD step 245294999 load imb.: force 23.7% Step Time Lambda 245295000 4905900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06965e+03 1.19687e+04 1.10908e+01 6.88400e+01 -8.87084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44399e+04 -1.50450e+04 -1.23075e+05 3.01543e+04 -9.29207e+04 Temperature Pressure (bar) Constr. rmsd 2.95334e+02 -9.50489e+00 2.02343e-04 DD step 245299999 load imb.: force 23.7% Step Time Lambda 245300000 4906000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06557e+03 1.18924e+04 9.70000e+00 5.51818e+01 -8.89832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42764e+04 -1.51396e+04 -1.23376e+05 3.07513e+04 -9.26251e+04 Temperature Pressure (bar) Constr. rmsd 3.01182e+02 6.10402e+01 1.94197e-04 DD step 245304999 load imb.: force 23.7% Step Time Lambda 245305000 4906100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94498e+03 1.19273e+04 1.08459e+01 8.70003e+01 -8.94986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40216e+04 -1.49088e+04 -1.23459e+05 3.05657e+04 -9.28930e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 2.12103e+01 1.98557e-04 DD step 245309999 load imb.: force 22.7% Step Time Lambda 245310000 4906200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86617e+03 1.19495e+04 2.51823e+01 6.41972e+01 -8.94070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38482e+04 -1.47942e+04 -1.23144e+05 3.09372e+04 -9.22072e+04 Temperature Pressure (bar) Constr. rmsd 3.03002e+02 7.75648e+01 2.01438e-04 DD step 245314999 load imb.: force 21.7% Step Time Lambda 245315000 4906300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95275e+03 1.18881e+04 9.30847e+00 8.68680e+01 -8.89794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40229e+04 -1.50036e+04 -1.23069e+05 3.04118e+04 -9.26570e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 -1.41649e+00 1.96513e-04 DD step 245319999 load imb.: force 20.7% Step Time Lambda 245320000 4906400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92744e+03 1.18429e+04 1.66030e+01 8.42138e+01 -8.93757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41063e+04 -1.49408e+04 -1.23552e+05 3.06294e+04 -9.29224e+04 Temperature Pressure (bar) Constr. rmsd 2.99987e+02 -1.00325e+01 1.98894e-04 DD step 245324999 load imb.: force 24.3% Step Time Lambda 245325000 4906500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05951e+03 1.19278e+04 1.78284e+01 3.98949e+01 -8.92455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40199e+04 -1.51651e+04 -1.23385e+05 3.09595e+04 -9.24259e+04 Temperature Pressure (bar) Constr. rmsd 3.03221e+02 -6.06131e+01 2.05377e-04 DD step 245329999 load imb.: force 22.2% Step Time Lambda 245330000 4906600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24815e+03 1.18388e+04 1.77884e+01 6.33299e+01 -8.96743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37465e+04 -1.49751e+04 -1.23228e+05 3.00808e+04 -9.31470e+04 Temperature Pressure (bar) Constr. rmsd 2.94614e+02 -4.56963e+00 1.89608e-04 DD step 245334999 load imb.: force 20.0% Step Time Lambda 245335000 4906700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16183e+03 1.16918e+04 1.72863e+01 7.80051e+01 -8.96730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33576e+04 -1.49399e+04 -1.23022e+05 3.05152e+04 -9.25064e+04 Temperature Pressure (bar) Constr. rmsd 2.98869e+02 8.16389e+00 1.98500e-04 DD step 245339999 load imb.: force 23.4% Step Time Lambda 245340000 4906800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00487e+03 1.20054e+04 6.41536e+00 5.68610e+01 -8.88308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40075e+04 -1.50695e+04 -1.22834e+05 3.08661e+04 -9.19681e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 -3.09971e+00 1.94894e-04 DD step 245344999 load imb.: force 23.4% Step Time Lambda 245345000 4906900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15194e+03 1.19285e+04 2.17587e+01 4.06281e+01 -8.93602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42964e+04 -1.50224e+04 -1.23536e+05 3.02053e+04 -9.33308e+04 Temperature Pressure (bar) Constr. rmsd 2.95834e+02 -1.45145e+01 1.89484e-04 DD step 245349999 load imb.: force 20.9% Step Time Lambda 245350000 4907000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13318e+03 1.21790e+04 1.15868e+01 6.14008e+01 -8.94786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43395e+04 -1.50668e+04 -1.23500e+05 3.06363e+04 -9.28634e+04 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 -6.68060e+01 1.92336e-04 DD step 245354999 load imb.: force 21.8% Step Time Lambda 245355000 4907100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07915e+03 1.18412e+04 9.10937e+00 4.99934e+01 -8.88704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45983e+04 -1.51108e+04 -1.23600e+05 3.05743e+04 -9.30258e+04 Temperature Pressure (bar) Constr. rmsd 2.99448e+02 1.61508e+02 1.91632e-04 DD step 245359999 load imb.: force 23.8% Step Time Lambda 245360000 4907200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97880e+03 1.19236e+04 1.79157e+01 4.56290e+01 -8.92735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41433e+04 -1.50915e+04 -1.23542e+05 3.05810e+04 -9.29613e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 2.47876e+01 2.04401e-04 DD step 245364999 load imb.: force 24.7% Step Time Lambda 245365000 4907300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14523e+03 1.17300e+04 2.35680e+01 5.58622e+01 -8.97276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39360e+04 -1.50131e+04 -1.23722e+05 3.00994e+04 -9.36227e+04 Temperature Pressure (bar) Constr. rmsd 2.94797e+02 2.54694e+01 1.90907e-04 DD step 245369999 load imb.: force 21.1% Step Time Lambda 245370000 4907400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95722e+03 1.19162e+04 1.92604e+01 6.69590e+01 -8.92085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39297e+04 -1.49854e+04 -1.23164e+05 3.07780e+04 -9.23860e+04 Temperature Pressure (bar) Constr. rmsd 3.01443e+02 1.35058e+02 2.07682e-04 DD step 245374999 load imb.: force 22.5% Step Time Lambda 245375000 4907500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94875e+03 1.18180e+04 1.30698e+01 5.77908e+01 -8.91132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36876e+04 -1.49955e+04 -1.22959e+05 3.05247e+04 -9.24340e+04 Temperature Pressure (bar) Constr. rmsd 2.98962e+02 1.55720e+01 1.87668e-04 DD step 245379999 load imb.: force 23.0% Step Time Lambda 245380000 4907600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92405e+03 1.20350e+04 2.61933e+01 4.69753e+01 -8.98819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35718e+04 -1.50865e+04 -1.23508e+05 3.05980e+04 -9.29100e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -2.81216e+01 1.99680e-04 DD step 245384999 load imb.: force 26.0% Step Time Lambda 245385000 4907700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86668e+03 1.18160e+04 1.27622e+01 5.66331e+01 -8.87967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39410e+04 -1.49954e+04 -1.22981e+05 3.07366e+04 -9.22445e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 1.11218e+01 2.04672e-04 DD step 245389999 load imb.: force 21.2% Step Time Lambda 245390000 4907800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03323e+03 1.19094e+04 1.56786e+01 5.45317e+01 -8.96433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39227e+04 -1.50513e+04 -1.23604e+05 3.07776e+04 -9.28269e+04 Temperature Pressure (bar) Constr. rmsd 3.01439e+02 -3.86866e+01 2.02519e-04 DD step 245394999 load imb.: force 22.7% Step Time Lambda 245395000 4907900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06246e+03 1.17924e+04 1.44014e+01 4.33220e+01 -8.98366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34331e+04 -1.49624e+04 -1.23320e+05 3.08267e+04 -9.24928e+04 Temperature Pressure (bar) Constr. rmsd 3.01920e+02 -9.31647e+00 1.85906e-04 DD step 245399999 load imb.: force 23.5% Step Time Lambda 245400000 4908000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13226e+03 1.17860e+04 2.42445e+01 5.86593e+01 -8.98502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34954e+04 -1.51129e+04 -1.23457e+05 3.10743e+04 -9.23831e+04 Temperature Pressure (bar) Constr. rmsd 3.04345e+02 -3.70309e+01 1.88233e-04 Writing checkpoint, step 245403030 at Thu Apr 9 17:54:43 2015 DD step 245404999 load imb.: force 22.8% Step Time Lambda 245405000 4908100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19329e+03 1.19720e+04 6.49040e+00 3.75208e+01 -8.97403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42790e+04 -1.50050e+04 -1.23815e+05 3.02560e+04 -9.35591e+04 Temperature Pressure (bar) Constr. rmsd 2.96331e+02 -5.85295e+00 1.97200e-04 DD step 245409999 load imb.: force 23.4% Step Time Lambda 245410000 4908200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13055e+03 1.19757e+04 2.27596e+01 6.18415e+01 -8.91174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42167e+04 -1.50308e+04 -1.23174e+05 3.02736e+04 -9.29004e+04 Temperature Pressure (bar) Constr. rmsd 2.96503e+02 5.55477e+01 1.84582e-04 DD step 245414999 load imb.: force 20.7% Step Time Lambda 245415000 4908300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05436e+03 1.20036e+04 3.15158e+01 7.25411e+01 -8.92622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37123e+04 -1.50601e+04 -1.22873e+05 3.01019e+04 -9.27707e+04 Temperature Pressure (bar) Constr. rmsd 2.94821e+02 -3.99121e+01 1.83937e-04 DD step 245419999 load imb.: force 22.1% Step Time Lambda 245420000 4908400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15493e+03 1.16838e+04 2.92660e+01 7.11384e+01 -8.89263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37476e+04 -1.49259e+04 -1.22661e+05 3.05362e+04 -9.21244e+04 Temperature Pressure (bar) Constr. rmsd 2.99075e+02 6.32370e-01 1.89870e-04 DD step 245424999 load imb.: force 25.5% Step Time Lambda 245425000 4908500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93245e+03 1.22061e+04 1.70264e+01 7.11609e+01 -8.93997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41856e+04 -1.51484e+04 -1.23507e+05 3.03391e+04 -9.31679e+04 Temperature Pressure (bar) Constr. rmsd 2.97144e+02 3.12000e+01 1.97126e-04 DD step 245429999 load imb.: force 20.0% Step Time Lambda 245430000 4908600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10019e+03 1.17186e+04 1.23755e+01 7.58499e+01 -8.90009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38157e+04 -1.48850e+04 -1.22795e+05 3.04755e+04 -9.23191e+04 Temperature Pressure (bar) Constr. rmsd 2.98481e+02 -2.01826e+01 1.91207e-04 DD step 245434999 load imb.: force 24.1% Step Time Lambda 245435000 4908700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99292e+03 1.20506e+04 1.91212e+01 6.25587e+01 -8.90691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39824e+04 -1.50783e+04 -1.23005e+05 3.03741e+04 -9.26304e+04 Temperature Pressure (bar) Constr. rmsd 2.97488e+02 -5.14634e+00 2.03997e-04 DD step 245439999 load imb.: force 25.3% Step Time Lambda 245440000 4908800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05279e+03 1.20076e+04 2.50518e+01 5.57489e+01 -8.93677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45349e+04 -1.50740e+04 -1.23835e+05 3.06253e+04 -9.32102e+04 Temperature Pressure (bar) Constr. rmsd 2.99948e+02 -6.41643e+00 2.00845e-04 DD step 245444999 load imb.: force 23.8% Step Time Lambda 245445000 4908900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03745e+03 1.19424e+04 1.44850e+01 7.77320e+01 -8.90638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37537e+04 -1.50471e+04 -1.22793e+05 3.05680e+04 -9.22245e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 3.08829e+01 1.96543e-04 DD step 245449999 load imb.: force 23.5% Step Time Lambda 245450000 4909000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96908e+03 1.18350e+04 8.21976e+00 4.79116e+01 -8.94566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34989e+04 -1.49683e+04 -1.23064e+05 3.07231e+04 -9.23406e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 -6.02874e+01 2.02242e-04 DD step 245454999 load imb.: force 22.9% Step Time Lambda 245455000 4909100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17270e+03 1.18821e+04 1.31141e+01 6.38422e+01 -8.91311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43204e+04 -1.51171e+04 -1.23437e+05 3.05016e+04 -9.29352e+04 Temperature Pressure (bar) Constr. rmsd 2.98736e+02 7.71696e+00 1.97786e-04 DD step 245459999 load imb.: force 21.7% Step Time Lambda 245460000 4909200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10534e+03 1.19646e+04 2.20917e+01 4.43463e+01 -8.95965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40339e+04 -1.49742e+04 -1.23468e+05 3.04789e+04 -9.29893e+04 Temperature Pressure (bar) Constr. rmsd 2.98514e+02 -3.72186e+01 2.01560e-04 DD step 245464999 load imb.: force 23.1% Step Time Lambda 245465000 4909300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12216e+03 1.16820e+04 1.85488e+01 5.39837e+01 -8.95461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40774e+04 -1.49182e+04 -1.23665e+05 3.09060e+04 -9.27589e+04 Temperature Pressure (bar) Constr. rmsd 3.02697e+02 1.40456e+02 1.96611e-04 DD step 245469999 load imb.: force 24.4% Step Time Lambda 245470000 4909400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95845e+03 1.16671e+04 1.65775e+01 5.61543e+01 -8.95234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31638e+04 -1.47957e+04 -1.22785e+05 3.07544e+04 -9.20303e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 -2.68575e+01 1.94230e-04 DD step 245474999 load imb.: force 21.5% Step Time Lambda 245475000 4909500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24903e+03 1.16679e+04 1.21790e+01 8.33520e+01 -8.91069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32217e+04 -1.49181e+04 -1.22234e+05 3.08224e+04 -9.14118e+04 Temperature Pressure (bar) Constr. rmsd 3.01878e+02 6.83604e+01 1.97454e-04 DD step 245479999 load imb.: force 23.5% Step Time Lambda 245480000 4909600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95438e+03 1.19258e+04 1.32567e+01 5.64457e+01 -8.97666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37828e+04 -1.49136e+04 -1.23513e+05 3.05824e+04 -9.29307e+04 Temperature Pressure (bar) Constr. rmsd 2.99527e+02 3.46609e+01 2.01607e-04 DD step 245484999 load imb.: force 21.3% Step Time Lambda 245485000 4909700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30678e+03 1.16664e+04 1.49708e+01 7.91617e+01 -8.91979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33075e+04 -1.49648e+04 -1.22403e+05 3.08647e+04 -9.15381e+04 Temperature Pressure (bar) Constr. rmsd 3.02292e+02 -5.04168e+01 2.08703e-04 DD step 245489999 load imb.: force 23.4% Step Time Lambda 245490000 4909800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00267e+03 1.18763e+04 8.68440e+00 5.31347e+01 -8.88077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39559e+04 -1.50420e+04 -1.22865e+05 3.07136e+04 -9.21511e+04 Temperature Pressure (bar) Constr. rmsd 3.00812e+02 1.15008e+01 2.02718e-04 DD step 245494999 load imb.: force 22.3% Step Time Lambda 245495000 4909900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13954e+03 1.19281e+04 2.16648e+01 7.31026e+01 -8.90212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42177e+04 -1.50014e+04 -1.23078e+05 3.05584e+04 -9.25195e+04 Temperature Pressure (bar) Constr. rmsd 2.99292e+02 4.50146e+01 2.02339e-04 DD step 245499999 load imb.: force 19.9% Step Time Lambda 245500000 4910000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03258e+03 1.17410e+04 2.15482e+01 5.72488e+01 -8.90751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37520e+04 -1.50418e+04 -1.23017e+05 3.08114e+04 -9.22052e+04 Temperature Pressure (bar) Constr. rmsd 3.01770e+02 -3.40860e+01 1.95976e-04 DD step 245504999 load imb.: force 22.5% Step Time Lambda 245505000 4910100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06693e+03 1.17762e+04 2.05307e+01 5.06701e+01 -8.88195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44118e+04 -1.49874e+04 -1.23304e+05 3.04624e+04 -9.28420e+04 Temperature Pressure (bar) Constr. rmsd 2.98352e+02 1.95562e+01 1.97116e-04 DD step 245509999 load imb.: force 22.0% Step Time Lambda 245510000 4910200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99523e+03 1.18516e+04 3.13390e+01 4.90299e+01 -8.88699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35097e+04 -1.50258e+04 -1.22478e+05 3.07232e+04 -9.17549e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 9.16937e+01 2.15819e-04 DD step 245514999 load imb.: force 22.4% Step Time Lambda 245515000 4910300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06826e+03 1.19406e+04 1.39158e+01 7.14978e+01 -8.91630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40316e+04 -1.50845e+04 -1.23185e+05 3.10466e+04 -9.21381e+04 Temperature Pressure (bar) Constr. rmsd 3.04074e+02 2.53767e+01 1.89715e-04 DD step 245519999 load imb.: force 20.9% Step Time Lambda 245520000 4910400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06942e+03 1.17597e+04 1.45735e+01 5.80289e+01 -8.90719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37211e+04 -1.49197e+04 -1.22811e+05 3.06346e+04 -9.21763e+04 Temperature Pressure (bar) Constr. rmsd 3.00039e+02 -9.93703e+00 1.96663e-04 DD step 245524999 load imb.: force 20.6% Step Time Lambda 245525000 4910500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97688e+03 1.18937e+04 1.18666e+01 4.13076e+01 -8.94424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38605e+04 -1.50997e+04 -1.23479e+05 3.03698e+04 -9.31090e+04 Temperature Pressure (bar) Constr. rmsd 2.97445e+02 -1.91093e+00 1.92716e-04 DD step 245529999 load imb.: force 22.8% Step Time Lambda 245530000 4910600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22962e+03 1.17213e+04 2.08763e+01 3.53405e+01 -9.01268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36961e+04 -1.50366e+04 -1.23852e+05 3.07069e+04 -9.31456e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 3.65203e+01 1.94265e-04 DD step 245534999 load imb.: force 20.8% Step Time Lambda 245535000 4910700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08662e+03 1.19432e+04 5.05025e+00 7.81257e+01 -8.96998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38612e+04 -1.51165e+04 -1.23565e+05 3.06465e+04 -9.29180e+04 Temperature Pressure (bar) Constr. rmsd 3.00155e+02 2.09091e+01 2.03714e-04 DD step 245539999 load imb.: force 21.7% Step Time Lambda 245540000 4910800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07596e+03 1.20687e+04 2.34149e+01 5.18171e+01 -8.95672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46899e+04 -1.51408e+04 -1.24178e+05 3.08795e+04 -9.32984e+04 Temperature Pressure (bar) Constr. rmsd 3.02437e+02 3.09538e+01 2.03352e-04 DD step 245544999 load imb.: force 21.0% Step Time Lambda 245545000 4910900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92224e+03 1.18166e+04 2.55786e+01 5.18725e+01 -8.94410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40032e+04 -1.49140e+04 -1.23542e+05 3.07790e+04 -9.27630e+04 Temperature Pressure (bar) Constr. rmsd 3.01453e+02 5.61789e+01 1.92922e-04 DD step 245549999 load imb.: force 20.9% Step Time Lambda 245550000 4911000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21746e+03 1.17422e+04 1.96591e+01 5.61690e+01 -8.96533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31492e+04 -1.47776e+04 -1.22545e+05 3.04951e+04 -9.20496e+04 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -3.59070e+01 2.10698e-04 DD step 245554999 load imb.: force 20.7% Step Time Lambda 245555000 4911100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91746e+03 1.16666e+04 1.16464e+01 6.53411e+01 -8.96725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39646e+04 -1.49720e+04 -1.23948e+05 3.04719e+04 -9.34762e+04 Temperature Pressure (bar) Constr. rmsd 2.98445e+02 8.54893e+01 1.83251e-04 DD step 245559999 load imb.: force 24.0% Step Time Lambda 245560000 4911200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06153e+03 1.19961e+04 1.12989e+01 6.92022e+01 -8.96315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37359e+04 -1.52208e+04 -1.23450e+05 3.03598e+04 -9.30903e+04 Temperature Pressure (bar) Constr. rmsd 2.97347e+02 2.20032e+01 2.01943e-04 DD step 245564999 load imb.: force 22.9% Step Time Lambda 245565000 4911300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09123e+03 1.17837e+04 1.08463e+01 5.50297e+01 -8.89960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34884e+04 -1.49591e+04 -1.22503e+05 3.05558e+04 -9.19470e+04 Temperature Pressure (bar) Constr. rmsd 2.99267e+02 9.26795e+01 1.80490e-04 DD step 245569999 load imb.: force 21.3% Step Time Lambda 245570000 4911400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96256e+03 1.17936e+04 2.07911e+01 6.03118e+01 -8.91632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37007e+04 -1.49513e+04 -1.22978e+05 3.04018e+04 -9.25761e+04 Temperature Pressure (bar) Constr. rmsd 2.97759e+02 7.72609e+01 2.05104e-04 DD step 245574999 load imb.: force 20.4% Step Time Lambda 245575000 4911500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02803e+03 1.17772e+04 5.28974e+00 5.11952e+01 -8.96551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36057e+04 -1.49599e+04 -1.23359e+05 3.07851e+04 -9.25739e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 -2.48214e+01 1.99661e-04 DD step 245579999 load imb.: force 23.2% Step Time Lambda 245580000 4911600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02564e+03 1.20274e+04 2.24604e+01 8.32593e+01 -8.93373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42369e+04 -1.49976e+04 -1.23413e+05 3.09136e+04 -9.24994e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 1.85231e+01 1.94705e-04 DD step 245584999 load imb.: force 27.1% Step Time Lambda 245585000 4911700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86121e+03 1.19314e+04 1.96905e+01 6.55586e+01 -8.86822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42919e+04 -1.50254e+04 -1.23122e+05 3.02618e+04 -9.28599e+04 Temperature Pressure (bar) Constr. rmsd 2.96387e+02 -7.90926e+00 1.91176e-04 DD step 245589999 load imb.: force 23.8% Step Time Lambda 245590000 4911800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89705e+03 1.19610e+04 1.92803e+01 7.27350e+01 -8.92397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42500e+04 -1.49599e+04 -1.23500e+05 3.07793e+04 -9.27203e+04 Temperature Pressure (bar) Constr. rmsd 3.01456e+02 5.22571e+01 1.84446e-04 DD step 245594999 load imb.: force 26.0% Step Time Lambda 245595000 4911900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85164e+03 1.19733e+04 2.18785e+01 5.32464e+01 -8.86052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46873e+04 -1.51418e+04 -1.23534e+05 3.09172e+04 -9.26170e+04 Temperature Pressure (bar) Constr. rmsd 3.02806e+02 6.52508e+01 1.98676e-04 DD step 245599999 load imb.: force 27.4% Step Time Lambda 245600000 4912000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06269e+03 1.20588e+04 1.73279e+01 4.42711e+01 -8.93099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47739e+04 -1.51379e+04 -1.24039e+05 3.05457e+04 -9.34930e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 -1.06169e+02 1.96835e-04 DD step 245604999 load imb.: force 23.6% Step Time Lambda 245605000 4912100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07489e+03 1.20556e+04 1.23781e+01 6.56937e+01 -8.92519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48001e+04 -1.51319e+04 -1.23975e+05 3.01043e+04 -9.38711e+04 Temperature Pressure (bar) Constr. rmsd 2.94845e+02 -7.06282e+01 1.81069e-04 DD step 245609999 load imb.: force 21.1% Step Time Lambda 245610000 4912200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97421e+03 1.17939e+04 1.83358e+01 5.95986e+01 -8.91991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39061e+04 -1.49687e+04 -1.23228e+05 3.00986e+04 -9.31292e+04 Temperature Pressure (bar) Constr. rmsd 2.94789e+02 -7.92283e+01 1.88803e-04 DD step 245614999 load imb.: force 23.7% Step Time Lambda 245615000 4912300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02429e+03 1.19881e+04 1.33192e+01 4.69889e+01 -8.88325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43280e+04 -1.49842e+04 -1.23072e+05 3.12638e+04 -9.18082e+04 Temperature Pressure (bar) Constr. rmsd 3.06201e+02 9.31890e+01 1.98000e-04 DD step 245619999 load imb.: force 23.1% Step Time Lambda 245620000 4912400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95920e+03 1.17898e+04 9.06083e+00 3.94354e+01 -8.90320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40363e+04 -1.49876e+04 -1.23258e+05 3.09355e+04 -9.23229e+04 Temperature Pressure (bar) Constr. rmsd 3.02986e+02 4.43546e+01 1.89334e-04 DD step 245624999 load imb.: force 21.1% Step Time Lambda 245625000 4912500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18059e+03 1.19211e+04 2.88579e+01 6.77038e+01 -8.96218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41335e+04 -1.51176e+04 -1.23675e+05 3.03077e+04 -9.33670e+04 Temperature Pressure (bar) Constr. rmsd 2.96837e+02 -5.23842e+01 1.84078e-04 DD step 245629999 load imb.: force 21.2% Step Time Lambda 245630000 4912600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96910e+03 1.17545e+04 7.38072e+00 5.72111e+01 -8.97115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35500e+04 -1.50059e+04 -1.23479e+05 3.09451e+04 -9.25342e+04 Temperature Pressure (bar) Constr. rmsd 3.03080e+02 -2.73787e+01 2.00561e-04 DD step 245634999 load imb.: force 26.5% Step Time Lambda 245635000 4912700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05376e+03 1.19408e+04 2.11358e+01 5.57403e+01 -8.90434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45342e+04 -1.50645e+04 -1.23571e+05 3.08018e+04 -9.27690e+04 Temperature Pressure (bar) Constr. rmsd 3.01676e+02 1.55144e+01 1.94610e-04 DD step 245639999 load imb.: force 22.9% Step Time Lambda 245640000 4912800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10869e+03 1.18932e+04 1.15191e+01 5.84359e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37608e+04 -1.50628e+04 -1.22944e+05 3.02258e+04 -9.27182e+04 Temperature Pressure (bar) Constr. rmsd 2.96035e+02 2.00104e+01 1.84141e-04 DD step 245644999 load imb.: force 24.2% Step Time Lambda 245645000 4912900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87600e+03 1.18913e+04 1.61290e+01 8.53467e+01 -8.98979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33865e+04 -1.48759e+04 -1.23292e+05 3.04354e+04 -9.28561e+04 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 6.81945e+01 1.94892e-04 DD step 245649999 load imb.: force 23.8% Step Time Lambda 245650000 4913000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99337e+03 1.19193e+04 1.31173e+01 6.05052e+01 -8.96337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38765e+04 -1.50887e+04 -1.23613e+05 3.04803e+04 -9.31323e+04 Temperature Pressure (bar) Constr. rmsd 2.98527e+02 -3.35212e+01 1.99549e-04 DD step 245654999 load imb.: force 23.2% Step Time Lambda 245655000 4913100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87517e+03 1.17831e+04 1.93021e+01 5.57214e+01 -8.98987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32028e+04 -1.48317e+04 -1.23200e+05 3.05009e+04 -9.26991e+04 Temperature Pressure (bar) Constr. rmsd 2.98729e+02 2.14191e+01 2.00991e-04 DD step 245659999 load imb.: force 24.8% Step Time Lambda 245660000 4913200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89663e+03 1.17309e+04 1.33409e+01 5.40550e+01 -8.95417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35100e+04 -1.49827e+04 -1.23339e+05 3.07496e+04 -9.25898e+04 Temperature Pressure (bar) Constr. rmsd 3.01165e+02 1.39200e+00 2.03382e-04 DD step 245664999 load imb.: force 20.7% Step Time Lambda 245665000 4913300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10040e+03 1.18796e+04 1.41699e+01 6.48940e+01 -8.93712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46229e+04 -1.51073e+04 -1.24042e+05 3.04487e+04 -9.35936e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 5.37324e+01 2.05277e-04 DD step 245669999 load imb.: force 19.3% Step Time Lambda 245670000 4913400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95297e+03 1.19475e+04 1.96207e+01 5.36351e+01 -8.91279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42422e+04 -1.51674e+04 -1.23564e+05 3.05652e+04 -9.29986e+04 Temperature Pressure (bar) Constr. rmsd 2.99359e+02 2.71071e+01 2.07231e-04 DD step 245674999 load imb.: force 25.0% Step Time Lambda 245675000 4913500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05040e+03 1.18785e+04 1.88909e+01 5.69410e+01 -8.93231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40867e+04 -1.49698e+04 -1.23375e+05 3.02530e+04 -9.31219e+04 Temperature Pressure (bar) Constr. rmsd 2.96302e+02 -6.26625e-01 1.98442e-04 DD step 245679999 load imb.: force 21.3% Step Time Lambda 245680000 4913600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96927e+03 1.19796e+04 1.50940e+01 5.58108e+01 -8.99508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36005e+04 -1.48601e+04 -1.23392e+05 3.06575e+04 -9.27340e+04 Temperature Pressure (bar) Constr. rmsd 3.00263e+02 -1.15064e+02 2.05351e-04 DD step 245684999 load imb.: force 22.2% Step Time Lambda 245685000 4913700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06179e+03 1.19637e+04 1.74189e+01 4.84279e+01 -8.91839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37095e+04 -1.50681e+04 -1.22870e+05 3.05475e+04 -9.23227e+04 Temperature Pressure (bar) Constr. rmsd 2.99185e+02 2.13273e+01 2.07956e-04 DD step 245689999 load imb.: force 22.5% Step Time Lambda 245690000 4913800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03806e+03 1.16098e+04 2.17434e+01 6.19303e+01 -8.90014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41292e+04 -1.48805e+04 -1.23280e+05 3.06333e+04 -9.26462e+04 Temperature Pressure (bar) Constr. rmsd 3.00026e+02 7.45752e+00 1.95940e-04 DD step 245694999 load imb.: force 20.0% Step Time Lambda 245695000 4913900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05397e+03 1.18999e+04 1.52628e+01 6.70039e+01 -8.95502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32749e+04 -1.50446e+04 -1.22834e+05 3.04547e+04 -9.23789e+04 Temperature Pressure (bar) Constr. rmsd 2.98277e+02 -4.83972e+01 1.91463e-04 DD step 245699999 load imb.: force 23.1% Step Time Lambda 245700000 4914000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03580e+03 1.18175e+04 2.31040e+01 4.76319e+01 -8.91449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39832e+04 -1.49999e+04 -1.23204e+05 3.11137e+04 -9.20902e+04 Temperature Pressure (bar) Constr. rmsd 3.04731e+02 -8.85456e+01 2.02454e-04 DD step 245704999 load imb.: force 23.7% Step Time Lambda 245705000 4914100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09183e+03 1.18639e+04 1.41495e+01 7.27336e+01 -8.92596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33167e+04 -1.48351e+04 -1.22369e+05 3.02684e+04 -9.21002e+04 Temperature Pressure (bar) Constr. rmsd 2.96452e+02 5.00835e+01 1.90296e-04 DD step 245709999 load imb.: force 20.6% Step Time Lambda 245710000 4914200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01895e+03 1.19468e+04 1.60053e+01 3.65074e+01 -8.87467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40794e+04 -1.49774e+04 -1.22785e+05 3.03493e+04 -9.24360e+04 Temperature Pressure (bar) Constr. rmsd 2.97244e+02 6.41795e+01 1.96149e-04 DD step 245714999 load imb.: force 22.1% Step Time Lambda 245715000 4914300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98917e+03 1.17986e+04 1.36228e+01 5.82842e+01 -8.92597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38159e+04 -1.49664e+04 -1.23182e+05 3.09862e+04 -9.21962e+04 Temperature Pressure (bar) Constr. rmsd 3.03482e+02 6.20843e+00 1.90803e-04 DD step 245719999 load imb.: force 23.7% Step Time Lambda 245720000 4914400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95358e+03 1.16490e+04 1.75511e+01 6.11138e+01 -8.88257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34601e+04 -1.49433e+04 -1.22548e+05 3.07131e+04 -9.18348e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 4.25304e+01 1.99808e-04 DD step 245724999 load imb.: force 27.5% Step Time Lambda 245725000 4914500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23435e+03 1.18537e+04 1.28295e+01 6.15721e+01 -8.95008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36363e+04 -1.50512e+04 -1.23026e+05 3.00955e+04 -9.29303e+04 Temperature Pressure (bar) Constr. rmsd 2.94759e+02 -7.04903e+00 1.93074e-04 DD step 245729999 load imb.: force 23.4% Step Time Lambda 245730000 4914600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05751e+03 1.20261e+04 1.43732e+01 4.54627e+01 -8.91378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35725e+04 -1.50155e+04 -1.22582e+05 3.05124e+04 -9.20699e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 1.76257e+01 2.08429e-04 DD step 245734999 load imb.: force 27.1% Step Time Lambda 245735000 4914700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01107e+03 1.19297e+04 1.50392e+01 7.38183e+01 -8.92197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36704e+04 -1.50705e+04 -1.22931e+05 3.08231e+04 -9.21080e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 -8.89850e+01 1.97646e-04 DD step 245739999 load imb.: force 22.2% Step Time Lambda 245740000 4914800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92503e+03 1.18229e+04 1.84817e+01 6.68565e+01 -8.89581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35773e+04 -1.49096e+04 -1.22612e+05 3.11206e+04 -9.14911e+04 Temperature Pressure (bar) Constr. rmsd 3.04798e+02 1.11043e+01 1.94406e-04 DD step 245744999 load imb.: force 21.1% Step Time Lambda 245745000 4914900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83862e+03 1.18442e+04 1.02921e+01 8.74282e+01 -8.93416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36684e+04 -1.48710e+04 -1.23101e+05 3.10849e+04 -9.20157e+04 Temperature Pressure (bar) Constr. rmsd 3.04449e+02 -4.10957e+01 1.94388e-04 DD step 245749999 load imb.: force 22.0% Step Time Lambda 245750000 4915000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18473e+03 1.18536e+04 1.45821e+01 3.83436e+01 -8.95370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39642e+04 -1.50622e+04 -1.23472e+05 3.13502e+04 -9.21219e+04 Temperature Pressure (bar) Constr. rmsd 3.07048e+02 -6.87605e+00 2.02859e-04 DD step 245754999 load imb.: force 24.0% Step Time Lambda 245755000 4915100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16543e+03 1.19108e+04 1.75775e+01 5.95618e+01 -8.89651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41042e+04 -1.49966e+04 -1.22912e+05 3.11459e+04 -9.17665e+04 Temperature Pressure (bar) Constr. rmsd 3.05047e+02 7.63356e+01 1.99962e-04 DD step 245759999 load imb.: force 22.0% Step Time Lambda 245760000 4915200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08677e+03 1.18704e+04 1.06316e+01 4.87278e+01 -8.92107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40030e+04 -1.49796e+04 -1.23177e+05 3.03756e+04 -9.28011e+04 Temperature Pressure (bar) Constr. rmsd 2.97502e+02 5.23952e+00 1.88553e-04 DD step 245764999 load imb.: force 21.6% Step Time Lambda 245765000 4915300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19092e+03 1.15375e+04 9.96458e+00 6.50682e+01 -8.92807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36695e+04 -1.50126e+04 -1.23159e+05 3.11279e+04 -9.20314e+04 Temperature Pressure (bar) Constr. rmsd 3.04870e+02 -2.88350e+01 1.94258e-04 DD step 245769999 load imb.: force 25.8% Step Time Lambda 245770000 4915400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03232e+03 1.19000e+04 9.82239e+00 4.86453e+01 -8.91393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45628e+04 -1.51571e+04 -1.23868e+05 3.08030e+04 -9.30654e+04 Temperature Pressure (bar) Constr. rmsd 3.01688e+02 9.04259e+00 1.86888e-04 DD step 245774999 load imb.: force 23.2% Step Time Lambda 245775000 4915500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00042e+03 1.18297e+04 1.54985e+01 4.81291e+01 -8.93252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45118e+04 -1.50964e+04 -1.24040e+05 3.04025e+04 -9.36371e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 -9.47406e+00 2.03049e-04 DD step 245779999 load imb.: force 24.7% Step Time Lambda 245780000 4915600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21408e+03 1.19100e+04 1.10307e+01 5.94221e+01 -9.02896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35868e+04 -1.51654e+04 -1.23847e+05 3.07879e+04 -9.30594e+04 Temperature Pressure (bar) Constr. rmsd 3.01540e+02 -2.28281e+01 1.97710e-04 DD step 245784999 load imb.: force 22.3% Step Time Lambda 245785000 4915700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02352e+03 1.17296e+04 1.35685e+01 6.11341e+01 -8.92959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40577e+04 -1.48451e+04 -1.23371e+05 3.07906e+04 -9.25803e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 2.50390e+00 1.93487e-04 DD step 245789999 load imb.: force 27.1% Step Time Lambda 245790000 4915800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19191e+03 1.18474e+04 6.12304e+00 4.28064e+01 -8.97996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38855e+04 -1.50568e+04 -1.23654e+05 3.06974e+04 -9.29563e+04 Temperature Pressure (bar) Constr. rmsd 3.00653e+02 1.98503e+01 2.00499e-04 DD step 245794999 load imb.: force 21.0% Step Time Lambda 245795000 4915900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13317e+03 1.17353e+04 1.70514e+01 6.11152e+01 -8.94943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33869e+04 -1.50213e+04 -1.22956e+05 3.04956e+04 -9.24602e+04 Temperature Pressure (bar) Constr. rmsd 2.98678e+02 -4.48655e+01 2.03180e-04 DD step 245799999 load imb.: force 22.4% Step Time Lambda 245800000 4916000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14082e+03 1.19080e+04 1.35491e+01 6.64169e+01 -8.93539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36801e+04 -1.50101e+04 -1.22915e+05 3.05011e+04 -9.24143e+04 Temperature Pressure (bar) Constr. rmsd 2.98731e+02 -3.53348e+01 1.92919e-04 DD step 245804999 load imb.: force 24.9% Step Time Lambda 245805000 4916100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18961e+03 1.15272e+04 2.82138e+01 6.36455e+01 -8.94008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38428e+04 -1.49487e+04 -1.23384e+05 3.07541e+04 -9.26295e+04 Temperature Pressure (bar) Constr. rmsd 3.01209e+02 -1.36303e+01 1.88200e-04 DD step 245809999 load imb.: force 24.0% Step Time Lambda 245810000 4916200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00155e+03 1.18071e+04 1.84385e+01 6.95097e+01 -8.93660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41127e+04 -1.51091e+04 -1.23691e+05 3.01641e+04 -9.35271e+04 Temperature Pressure (bar) Constr. rmsd 2.95430e+02 -1.55032e+01 1.90128e-04 DD step 245814999 load imb.: force 21.8% Step Time Lambda 245815000 4916300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15413e+03 1.18327e+04 1.42139e+01 4.55835e+01 -9.01665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37785e+04 -1.50320e+04 -1.23931e+05 3.01378e+04 -9.37927e+04 Temperature Pressure (bar) Constr. rmsd 2.95173e+02 -1.33953e+01 2.00458e-04 DD step 245819999 load imb.: force 22.1% Step Time Lambda 245820000 4916400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01159e+03 1.19449e+04 2.25506e+01 5.18468e+01 -8.88326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37992e+04 -1.50884e+04 -1.22689e+05 3.04343e+04 -9.22550e+04 Temperature Pressure (bar) Constr. rmsd 2.98077e+02 -4.06000e+01 1.90506e-04 DD step 245824999 load imb.: force 21.4% Step Time Lambda 245825000 4916500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93018e+03 1.20356e+04 9.06244e+00 5.72694e+01 -8.89216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44590e+04 -1.50849e+04 -1.23433e+05 3.08653e+04 -9.25681e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 7.72258e+01 1.96628e-04 DD step 245829999 load imb.: force 28.7% Step Time Lambda 245830000 4916600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12335e+03 1.19965e+04 1.96005e+01 5.35148e+01 -8.90551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41458e+04 -1.50291e+04 -1.23037e+05 3.03087e+04 -9.27284e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 5.18247e+01 2.00797e-04 DD step 245834999 load imb.: force 23.0% Step Time Lambda 245835000 4916700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97888e+03 1.18828e+04 2.89881e+01 5.18452e+01 -8.96362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34758e+04 -1.50353e+04 -1.23205e+05 3.03565e+04 -9.28483e+04 Temperature Pressure (bar) Constr. rmsd 2.97315e+02 -7.48280e+01 1.91723e-04 DD step 245839999 load imb.: force 26.5% Step Time Lambda 245840000 4916800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82612e+03 1.18536e+04 1.27206e+01 3.48072e+01 -8.90186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39978e+04 -1.49721e+04 -1.23261e+05 3.05166e+04 -9.27447e+04 Temperature Pressure (bar) Constr. rmsd 2.98883e+02 1.64920e+01 1.83368e-04 DD step 245844999 load imb.: force 22.5% Step Time Lambda 245845000 4916900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03615e+03 1.17397e+04 1.78344e+01 6.52949e+01 -8.91962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37248e+04 -1.50290e+04 -1.23091e+05 3.10082e+04 -9.20828e+04 Temperature Pressure (bar) Constr. rmsd 3.03698e+02 4.77669e+01 1.91781e-04 DD step 245849999 load imb.: force 21.5% Step Time Lambda 245850000 4917000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90911e+03 1.18610e+04 1.84194e+01 8.86046e+01 -8.86466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41131e+04 -1.49531e+04 -1.22836e+05 3.07077e+04 -9.21280e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 -4.79349e+00 2.01303e-04 DD step 245854999 load imb.: force 24.1% Step Time Lambda 245855000 4917100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06875e+03 1.17924e+04 1.05507e+01 5.37756e+01 -8.97784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38726e+04 -1.50275e+04 -1.23753e+05 3.06117e+04 -9.31415e+04 Temperature Pressure (bar) Constr. rmsd 2.99814e+02 -1.24859e+02 1.96917e-04 DD step 245859999 load imb.: force 25.4% Step Time Lambda 245860000 4917200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87646e+03 1.19949e+04 1.42867e+01 4.72573e+01 -8.90375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46733e+04 -1.50415e+04 -1.23819e+05 3.09517e+04 -9.28677e+04 Temperature Pressure (bar) Constr. rmsd 3.03144e+02 4.78772e+00 2.01897e-04 DD step 245864999 load imb.: force 24.4% Step Time Lambda 245865000 4917300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23491e+03 1.19275e+04 1.79661e+01 5.06720e+01 -8.96635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.50915e+04 -1.23876e+05 3.09377e+04 -9.29379e+04 Temperature Pressure (bar) Constr. rmsd 3.03007e+02 -2.66986e+00 1.99207e-04 Writing checkpoint, step 245867575 at Thu Apr 9 18:09:43 2015 DD step 245869999 load imb.: force 22.5% Step Time Lambda 245870000 4917400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08556e+03 1.21069e+04 1.52713e+01 6.03995e+01 -8.87729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40618e+04 -1.49918e+04 -1.22558e+05 3.12694e+04 -9.12891e+04 Temperature Pressure (bar) Constr. rmsd 3.06256e+02 -1.11913e+01 2.12013e-04 DD step 245874999 load imb.: force 22.1% Step Time Lambda 245875000 4917500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04109e+03 1.20816e+04 2.68172e+01 4.49641e+01 -8.90581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44439e+04 -1.49650e+04 -1.23273e+05 3.07882e+04 -9.24843e+04 Temperature Pressure (bar) Constr. rmsd 3.01543e+02 3.52217e+01 1.98111e-04 DD step 245879999 load imb.: force 23.7% Step Time Lambda 245880000 4917600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09349e+03 1.18193e+04 3.61798e+01 6.40662e+01 -8.97006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37835e+04 -1.50745e+04 -1.23545e+05 3.05237e+04 -9.30218e+04 Temperature Pressure (bar) Constr. rmsd 2.98952e+02 -2.34305e+01 1.93814e-04 DD step 245884999 load imb.: force 21.3% Step Time Lambda 245885000 4917700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87841e+03 1.18572e+04 1.65761e+01 6.60945e+01 -8.92040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39081e+04 -1.50353e+04 -1.23329e+05 3.05713e+04 -9.27578e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 -2.33035e+01 1.99532e-04 DD step 245889999 load imb.: force 21.2% Step Time Lambda 245890000 4917800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84218e+03 1.17989e+04 2.25843e+01 5.25407e+01 -8.93124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36258e+04 -1.49697e+04 -1.23192e+05 3.01024e+04 -9.30892e+04 Temperature Pressure (bar) Constr. rmsd 2.94826e+02 -1.05745e+01 1.96615e-04 DD step 245894999 load imb.: force 22.1% Step Time Lambda 245895000 4917900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12202e+03 1.18577e+04 1.58037e+01 5.09772e+01 -8.92344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41382e+04 -1.48277e+04 -1.23154e+05 3.04307e+04 -9.27232e+04 Temperature Pressure (bar) Constr. rmsd 2.98041e+02 -2.43942e+01 1.98137e-04 DD step 245899999 load imb.: force 23.8% Step Time Lambda 245900000 4918000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95855e+03 1.18602e+04 1.14195e+01 4.60764e+01 -8.88421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39483e+04 -1.49715e+04 -1.22886e+05 3.02513e+04 -9.26343e+04 Temperature Pressure (bar) Constr. rmsd 2.96285e+02 9.01172e+00 1.97187e-04 DD step 245904999 load imb.: force 21.3% Step Time Lambda 245905000 4918100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95415e+03 1.19913e+04 1.68052e+01 5.38058e+01 -8.93634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45850e+04 -1.51308e+04 -1.24063e+05 3.06846e+04 -9.33786e+04 Temperature Pressure (bar) Constr. rmsd 3.00528e+02 -4.08128e+01 1.94771e-04 DD step 245909999 load imb.: force 23.5% Step Time Lambda 245910000 4918200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16734e+03 1.18541e+04 1.19077e+01 8.00902e+01 -8.94581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41964e+04 -1.49845e+04 -1.23526e+05 3.05772e+04 -9.29485e+04 Temperature Pressure (bar) Constr. rmsd 2.99476e+02 -1.71717e+00 1.84759e-04 DD step 245914999 load imb.: force 23.9% Step Time Lambda 245915000 4918300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03906e+03 1.18829e+04 2.07967e+01 5.94404e+01 -8.95130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34138e+04 -1.50259e+04 -1.22951e+05 3.08761e+04 -9.20744e+04 Temperature Pressure (bar) Constr. rmsd 3.02404e+02 -8.55116e+01 1.97307e-04 DD step 245919999 load imb.: force 21.4% Step Time Lambda 245920000 4918400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39400e+03 1.18819e+04 2.06838e+01 5.59936e+01 -8.96370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34200e+04 -1.50454e+04 -1.22750e+05 3.07499e+04 -9.19998e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -6.71576e+00 1.88738e-04 DD step 245924999 load imb.: force 23.6% Step Time Lambda 245925000 4918500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04669e+03 1.18062e+04 1.80442e+01 5.41691e+01 -8.93091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.49990e+04 -1.23563e+05 3.05716e+04 -9.29917e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 8.75023e+01 1.92896e-04 DD step 245929999 load imb.: force 21.4% Step Time Lambda 245930000 4918600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17666e+03 1.19329e+04 1.61964e+01 6.19568e+01 -8.95380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41027e+04 -1.50833e+04 -1.23536e+05 3.08027e+04 -9.27336e+04 Temperature Pressure (bar) Constr. rmsd 3.01685e+02 5.28144e+01 1.92011e-04 DD step 245934999 load imb.: force 24.8% Step Time Lambda 245935000 4918700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16864e+03 1.19036e+04 1.23561e+01 6.11089e+01 -8.89268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.50618e+04 -1.23254e+05 3.05931e+04 -9.26613e+04 Temperature Pressure (bar) Constr. rmsd 2.99632e+02 3.46044e+01 1.85615e-04 DD step 245939999 load imb.: force 22.8% Step Time Lambda 245940000 4918800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10673e+03 1.18179e+04 2.41157e+01 5.58405e+01 -8.90888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34179e+04 -1.50926e+04 -1.22595e+05 3.06172e+04 -9.19775e+04 Temperature Pressure (bar) Constr. rmsd 2.99868e+02 -1.30264e+02 1.95227e-04 DD step 245944999 load imb.: force 24.1% Step Time Lambda 245945000 4918900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19223e+03 1.18969e+04 2.51882e+01 4.64632e+01 -8.97390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38608e+04 -1.50536e+04 -1.23493e+05 3.04889e+04 -9.30038e+04 Temperature Pressure (bar) Constr. rmsd 2.98612e+02 -7.89970e+00 1.90494e-04 DD step 245949999 load imb.: force 24.6% Step Time Lambda 245950000 4919000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18612e+03 1.18126e+04 2.39001e+01 4.74135e+01 -8.94501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37521e+04 -1.50034e+04 -1.23135e+05 3.08476e+04 -9.22879e+04 Temperature Pressure (bar) Constr. rmsd 3.02125e+02 1.00103e+02 2.01487e-04 DD step 245954999 load imb.: force 22.0% Step Time Lambda 245955000 4919100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98597e+03 1.21627e+04 2.43838e+01 6.59545e+01 -8.88800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42229e+04 -1.50927e+04 -1.22957e+05 3.06425e+04 -9.23141e+04 Temperature Pressure (bar) Constr. rmsd 3.00116e+02 5.42229e+01 1.90912e-04 DD step 245959999 load imb.: force 21.5% Step Time Lambda 245960000 4919200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28988e+03 1.20512e+04 2.14944e+01 5.93455e+01 -8.94877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44730e+04 -1.52146e+04 -1.23753e+05 3.03312e+04 -9.34223e+04 Temperature Pressure (bar) Constr. rmsd 2.97067e+02 5.01755e+01 1.93344e-04 DD step 245964999 load imb.: force 24.2% Step Time Lambda 245965000 4919300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03256e+03 1.17159e+04 2.08428e+01 5.79757e+01 -8.87047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37592e+04 -1.50509e+04 -1.22687e+05 3.09471e+04 -9.17404e+04 Temperature Pressure (bar) Constr. rmsd 3.03100e+02 -5.67703e+00 1.97825e-04 DD step 245969999 load imb.: force 24.2% Step Time Lambda 245970000 4919400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93563e+03 1.17297e+04 1.54269e+01 6.27271e+01 -8.95896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35327e+04 -1.49938e+04 -1.23373e+05 3.09652e+04 -9.24074e+04 Temperature Pressure (bar) Constr. rmsd 3.03277e+02 1.53977e+01 1.97602e-04 DD step 245974999 load imb.: force 18.5% Step Time Lambda 245975000 4919500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20105e+03 1.19389e+04 1.10812e+01 4.49658e+01 -8.93424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40724e+04 -1.50057e+04 -1.23225e+05 3.04739e+04 -9.27507e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 -2.22988e+01 1.92789e-04 DD step 245979999 load imb.: force 22.9% Step Time Lambda 245980000 4919600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09150e+03 1.20565e+04 2.24028e+01 5.35327e+01 -8.90848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45664e+04 -1.50963e+04 -1.23524e+05 3.07180e+04 -9.28055e+04 Temperature Pressure (bar) Constr. rmsd 3.00855e+02 2.87400e+01 1.99445e-04 DD step 245984999 load imb.: force 21.7% Step Time Lambda 245985000 4919700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11224e+03 1.17803e+04 2.59116e+01 8.23810e+01 -8.92553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34371e+04 -1.48720e+04 -1.22563e+05 3.05273e+04 -9.20361e+04 Temperature Pressure (bar) Constr. rmsd 2.98988e+02 9.96936e+01 1.99301e-04 DD step 245989999 load imb.: force 21.2% Step Time Lambda 245990000 4919800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07605e+03 1.19540e+04 2.40922e+01 5.67056e+01 -8.87799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42342e+04 -1.50704e+04 -1.22974e+05 3.06552e+04 -9.23184e+04 Temperature Pressure (bar) Constr. rmsd 3.00241e+02 -1.90316e+01 1.94726e-04 DD step 245994999 load imb.: force 20.3% Step Time Lambda 245995000 4919900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18428e+03 1.20351e+04 3.54226e+01 6.21407e+01 -8.94192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47032e+04 -1.51002e+04 -1.23906e+05 3.06204e+04 -9.32853e+04 Temperature Pressure (bar) Constr. rmsd 2.99899e+02 3.78864e+01 2.06993e-04 DD step 245999999 load imb.: force 25.3% Step Time Lambda 246000000 4920000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85766e+03 1.20469e+04 3.13182e+01 5.42567e+01 -8.93007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37573e+04 -1.50588e+04 -1.23127e+05 3.08980e+04 -9.22287e+04 Temperature Pressure (bar) Constr. rmsd 3.02618e+02 3.77817e+01 1.96200e-04 DD step 246004999 load imb.: force 23.3% Step Time Lambda 246005000 4920100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28773e+03 1.18754e+04 1.01652e+01 7.09933e+01 -8.95908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35865e+04 -1.51679e+04 -1.23101e+05 3.04395e+04 -9.26614e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 -5.14694e+01 1.90337e-04 DD step 246009999 load imb.: force 19.6% Step Time Lambda 246010000 4920200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05206e+03 1.18526e+04 2.01969e+01 5.22199e+01 -8.92578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42105e+04 -1.51103e+04 -1.23602e+05 3.06713e+04 -9.29303e+04 Temperature Pressure (bar) Constr. rmsd 3.00398e+02 1.06704e+01 2.02711e-04 DD step 246014999 load imb.: force 21.4% Step Time Lambda 246015000 4920300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25001e+03 1.18792e+04 1.02949e+01 5.53113e+01 -8.93368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42730e+04 -1.51686e+04 -1.23584e+05 3.04866e+04 -9.30969e+04 Temperature Pressure (bar) Constr. rmsd 2.98589e+02 7.06175e+01 1.90852e-04 DD step 246019999 load imb.: force 22.9% Step Time Lambda 246020000 4920400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05821e+03 1.14433e+04 1.43201e+01 5.22169e+01 -8.93905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34183e+04 -1.48110e+04 -1.23052e+05 3.07127e+04 -9.23391e+04 Temperature Pressure (bar) Constr. rmsd 3.00803e+02 6.25486e+01 1.82816e-04 DD step 246024999 load imb.: force 23.9% Step Time Lambda 246025000 4920500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14715e+03 1.19187e+04 1.48790e+01 6.48619e+01 -8.89645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41613e+04 -1.50520e+04 -1.23032e+05 3.05810e+04 -9.24512e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 7.26593e+01 1.88049e-04 DD step 246029999 load imb.: force 19.7% Step Time Lambda 246030000 4920600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04943e+03 1.19314e+04 2.41792e+01 4.86132e+01 -8.93612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43788e+04 -1.51097e+04 -1.23796e+05 3.05941e+04 -9.32020e+04 Temperature Pressure (bar) Constr. rmsd 2.99642e+02 -2.21048e+01 1.95748e-04 DD step 246034999 load imb.: force 22.7% Step Time Lambda 246035000 4920700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16225e+03 1.18432e+04 1.17752e+01 5.78798e+01 -8.93968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41418e+04 -1.50418e+04 -1.23505e+05 3.05361e+04 -9.29692e+04 Temperature Pressure (bar) Constr. rmsd 2.99074e+02 -1.36683e+01 1.89220e-04 DD step 246039999 load imb.: force 20.2% Step Time Lambda 246040000 4920800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91425e+03 1.17483e+04 1.37266e+01 4.96047e+01 -8.91344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36774e+04 -1.48232e+04 -1.22909e+05 3.07799e+04 -9.21291e+04 Temperature Pressure (bar) Constr. rmsd 3.01462e+02 -1.82234e+01 1.90730e-04 DD step 246044999 load imb.: force 23.3% Step Time Lambda 246045000 4920900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03206e+03 1.18940e+04 1.02780e+01 3.64412e+01 -8.89763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37613e+04 -1.51012e+04 -1.22866e+05 3.12779e+04 -9.15881e+04 Temperature Pressure (bar) Constr. rmsd 3.06339e+02 -4.52306e+01 2.04491e-04 DD step 246049999 load imb.: force 23.8% Step Time Lambda 246050000 4921000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98350e+03 1.20644e+04 1.78415e+01 5.65090e+01 -8.86015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41467e+04 -1.50120e+04 -1.22638e+05 3.03779e+04 -9.22601e+04 Temperature Pressure (bar) Constr. rmsd 2.97524e+02 1.11013e+02 1.93721e-04 DD step 246054999 load imb.: force 23.5% Step Time Lambda 246055000 4921100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00226e+03 1.19494e+04 1.07940e+01 5.16372e+01 -8.95554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42224e+04 -1.50098e+04 -1.23774e+05 3.06576e+04 -9.31159e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 5.03536e+01 2.01374e-04 DD step 246059999 load imb.: force 23.6% Step Time Lambda 246060000 4921200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94569e+03 1.19434e+04 1.72191e+01 5.43414e+01 -8.90310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38693e+04 -1.50606e+04 -1.23000e+05 3.04713e+04 -9.25290e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 -4.09692e+00 1.99264e-04 DD step 246064999 load imb.: force 25.0% Step Time Lambda 246065000 4921300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17979e+03 1.18585e+04 1.93107e+01 4.72630e+01 -8.92765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42597e+04 -1.50937e+04 -1.23525e+05 3.05100e+04 -9.30150e+04 Temperature Pressure (bar) Constr. rmsd 2.98818e+02 -9.85772e+01 1.91067e-04 DD step 246069999 load imb.: force 23.2% Step Time Lambda 246070000 4921400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08314e+03 1.20445e+04 7.18544e+00 5.07735e+01 -8.91038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41241e+04 -1.50807e+04 -1.23123e+05 3.06764e+04 -9.24466e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 7.63380e+01 2.10816e-04 DD step 246074999 load imb.: force 22.7% Step Time Lambda 246075000 4921500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07019e+03 1.19664e+04 1.73747e+01 6.09099e+01 -8.99138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37846e+04 -1.50089e+04 -1.23592e+05 3.08705e+04 -9.27220e+04 Temperature Pressure (bar) Constr. rmsd 3.02349e+02 4.01188e+01 1.98477e-04 DD step 246079999 load imb.: force 24.6% Step Time Lambda 246080000 4921600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02681e+03 1.21567e+04 1.19749e+01 7.89002e+01 -8.90380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39862e+04 -1.50935e+04 -1.22843e+05 3.04337e+04 -9.24097e+04 Temperature Pressure (bar) Constr. rmsd 2.98071e+02 -4.40494e+01 2.02799e-04 DD step 246084999 load imb.: force 25.5% Step Time Lambda 246085000 4921700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00817e+03 1.19217e+04 1.79188e+01 5.16290e+01 -8.91969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43015e+04 -1.50827e+04 -1.23582e+05 3.05722e+04 -9.30095e+04 Temperature Pressure (bar) Constr. rmsd 2.99427e+02 4.25640e+01 2.02565e-04 DD step 246089999 load imb.: force 23.1% Step Time Lambda 246090000 4921800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95356e+03 1.20897e+04 8.37708e+00 5.58076e+01 -8.91867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41850e+04 -1.51437e+04 -1.23408e+05 3.08306e+04 -9.25773e+04 Temperature Pressure (bar) Constr. rmsd 3.01958e+02 2.24503e+01 2.00158e-04 DD step 246094999 load imb.: force 20.5% Step Time Lambda 246095000 4921900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90152e+03 1.18071e+04 1.26612e+01 6.52226e+01 -8.88399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39027e+04 -1.49166e+04 -1.22873e+05 3.06448e+04 -9.22280e+04 Temperature Pressure (bar) Constr. rmsd 3.00138e+02 -1.07852e+01 1.98846e-04 DD step 246099999 load imb.: force 21.7% Step Time Lambda 246100000 4922000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09433e+03 1.18333e+04 1.38738e+01 5.49274e+01 -8.87218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36511e+04 -1.49678e+04 -1.22344e+05 3.06051e+04 -9.17392e+04 Temperature Pressure (bar) Constr. rmsd 2.99750e+02 -5.06596e+01 1.94625e-04 DD step 246104999 load imb.: force 22.6% Step Time Lambda 246105000 4922100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98740e+03 1.20251e+04 1.84993e+01 5.56885e+01 -8.87239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42622e+04 -1.51208e+04 -1.23020e+05 3.05692e+04 -9.24510e+04 Temperature Pressure (bar) Constr. rmsd 2.99398e+02 -2.20700e+01 1.96349e-04 DD step 246109999 load imb.: force 24.0% Step Time Lambda 246110000 4922200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22088e+03 1.17877e+04 1.80804e+01 7.74077e+01 -8.91356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38128e+04 -1.51020e+04 -1.22946e+05 3.05845e+04 -9.23619e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 3.84004e+01 1.98660e-04 DD step 246114999 load imb.: force 22.0% Step Time Lambda 246115000 4922300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24308e+03 1.20681e+04 1.99740e+01 9.03457e+01 -8.97518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39731e+04 -1.50999e+04 -1.23403e+05 3.06675e+04 -9.27358e+04 Temperature Pressure (bar) Constr. rmsd 3.00361e+02 -2.53777e+00 1.98516e-04 DD step 246119999 load imb.: force 22.4% Step Time Lambda 246120000 4922400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31241e+03 1.18363e+04 1.68728e+01 5.17036e+01 -8.91123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39125e+04 -1.50471e+04 -1.22855e+05 3.04908e+04 -9.23638e+04 Temperature Pressure (bar) Constr. rmsd 2.98631e+02 -7.18482e+01 2.02522e-04 DD step 246124999 load imb.: force 22.9% Step Time Lambda 246125000 4922500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98772e+03 1.17798e+04 3.15542e+01 4.01181e+01 -8.92477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36905e+04 -1.47889e+04 -1.22888e+05 3.12309e+04 -9.16569e+04 Temperature Pressure (bar) Constr. rmsd 3.05879e+02 4.73571e+01 2.04937e-04 DD step 246129999 load imb.: force 20.8% Step Time Lambda 246130000 4922600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19722e+03 1.18096e+04 9.96268e+00 4.67062e+01 -8.97916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39085e+04 -1.51573e+04 -1.23794e+05 3.06842e+04 -9.31097e+04 Temperature Pressure (bar) Constr. rmsd 3.00524e+02 -1.51281e+01 1.99095e-04 DD step 246134999 load imb.: force 20.9% Step Time Lambda 246135000 4922700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05152e+03 1.18527e+04 1.07887e+01 5.60528e+01 -8.94456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45410e+04 -1.51042e+04 -1.24120e+05 3.06440e+04 -9.34758e+04 Temperature Pressure (bar) Constr. rmsd 3.00130e+02 3.15712e+01 1.88838e-04 DD step 246139999 load imb.: force 21.6% Step Time Lambda 246140000 4922800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98915e+03 1.19739e+04 1.18593e+01 6.46522e+01 -8.95643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38581e+04 -1.51342e+04 -1.23517e+05 3.05855e+04 -9.29315e+04 Temperature Pressure (bar) Constr. rmsd 2.99558e+02 3.43363e+01 1.90162e-04 DD step 246144999 load imb.: force 21.2% Step Time Lambda 246145000 4922900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05797e+03 1.18643e+04 1.44100e+01 5.48599e+01 -8.92003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37253e+04 -1.50634e+04 -1.22997e+05 3.02693e+04 -9.27281e+04 Temperature Pressure (bar) Constr. rmsd 2.96461e+02 -4.58318e+01 1.95436e-04 DD step 246149999 load imb.: force 26.0% Step Time Lambda 246150000 4923000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99133e+03 1.19932e+04 2.87228e+01 7.66513e+01 -8.87910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43986e+04 -1.50767e+04 -1.23176e+05 3.09907e+04 -9.21857e+04 Temperature Pressure (bar) Constr. rmsd 3.03526e+02 1.96669e+01 1.96020e-04 DD step 246154999 load imb.: force 27.4% Step Time Lambda 246155000 4923100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18789e+03 1.18631e+04 3.31261e+01 6.64014e+01 -8.99596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39660e+04 -1.51801e+04 -1.23955e+05 3.07948e+04 -9.31605e+04 Temperature Pressure (bar) Constr. rmsd 3.01608e+02 -7.72340e+01 1.96968e-04 DD step 246159999 load imb.: force 23.5% Step Time Lambda 246160000 4923200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13728e+03 1.18856e+04 1.23252e+01 6.02652e+01 -8.92668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35201e+04 -1.50885e+04 -1.22780e+05 3.03596e+04 -9.24203e+04 Temperature Pressure (bar) Constr. rmsd 2.97345e+02 -1.26204e+02 2.01200e-04 DD step 246164999 load imb.: force 23.3% Step Time Lambda 246165000 4923300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24933e+03 1.18899e+04 1.39403e+01 7.37329e+01 -8.90033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41660e+04 -1.51098e+04 -1.23052e+05 3.07474e+04 -9.23047e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 1.09934e+02 1.92762e-04 DD step 246169999 load imb.: force 21.9% Step Time Lambda 246170000 4923400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00368e+03 1.20342e+04 2.15091e+01 5.34758e+01 -8.94680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37610e+04 -1.50490e+04 -1.23165e+05 3.05639e+04 -9.26013e+04 Temperature Pressure (bar) Constr. rmsd 2.99346e+02 -4.79237e+01 1.91377e-04 DD step 246174999 load imb.: force 25.8% Step Time Lambda 246175000 4923500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84028e+03 1.18528e+04 2.17464e+01 7.63239e+01 -8.90457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38309e+04 -1.49411e+04 -1.23026e+05 3.05103e+04 -9.25162e+04 Temperature Pressure (bar) Constr. rmsd 2.98821e+02 6.11566e+00 1.93003e-04 DD step 246179999 load imb.: force 21.4% Step Time Lambda 246180000 4923600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26642e+03 1.19953e+04 1.15186e+01 6.31669e+01 -8.90706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38990e+04 -1.51452e+04 -1.22778e+05 3.06480e+04 -9.21304e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 2.93577e+01 2.03024e-04 DD step 246184999 load imb.: force 22.9% Step Time Lambda 246185000 4923700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11393e+03 1.17471e+04 1.98962e+01 5.97277e+01 -8.88313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39568e+04 -1.49881e+04 -1.22836e+05 3.04176e+04 -9.24179e+04 Temperature Pressure (bar) Constr. rmsd 2.97913e+02 6.32678e-01 2.07255e-04 DD step 246189999 load imb.: force 21.6% Step Time Lambda 246190000 4923800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03144e+03 1.19436e+04 8.01155e+00 7.85629e+01 -8.97801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39459e+04 -1.50484e+04 -1.23713e+05 3.11927e+04 -9.25200e+04 Temperature Pressure (bar) Constr. rmsd 3.05505e+02 -2.01998e+01 2.17073e-04 DD step 246194999 load imb.: force 23.7% Step Time Lambda 246195000 4923900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23001e+03 1.20563e+04 1.77137e+01 4.39435e+01 -8.91950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41565e+04 -1.49737e+04 -1.22977e+05 3.05666e+04 -9.24106e+04 Temperature Pressure (bar) Constr. rmsd 2.99372e+02 -9.88759e+01 2.03303e-04 DD step 246199999 load imb.: force 25.8% Step Time Lambda 246200000 4924000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03604e+03 1.20797e+04 9.29383e+00 4.96104e+01 -8.92343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39510e+04 -1.52039e+04 -1.23215e+05 3.05470e+04 -9.26676e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 6.45478e-01 1.93910e-04 DD step 246204999 load imb.: force 23.6% Step Time Lambda 246205000 4924100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07274e+03 1.18763e+04 2.54616e+01 5.47509e+01 -8.93919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40134e+04 -1.50570e+04 -1.23433e+05 3.05961e+04 -9.28370e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 3.85779e+01 1.95224e-04 DD step 246209999 load imb.: force 21.8% Step Time Lambda 246210000 4924200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07725e+03 1.18860e+04 1.68315e+01 5.17566e+01 -8.93837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39425e+04 -1.51220e+04 -1.23416e+05 3.07499e+04 -9.26664e+04 Temperature Pressure (bar) Constr. rmsd 3.01168e+02 -1.58830e+01 2.05393e-04 DD step 246214999 load imb.: force 22.7% Step Time Lambda 246215000 4924300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21237e+03 1.16830e+04 1.47565e+01 6.40243e+01 -8.89882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36491e+04 -1.49813e+04 -1.22645e+05 3.07791e+04 -9.18654e+04 Temperature Pressure (bar) Constr. rmsd 3.01454e+02 5.60409e+01 1.99508e-04 DD step 246219999 load imb.: force 23.4% Step Time Lambda 246220000 4924400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13271e+03 1.18966e+04 2.45364e+01 3.34174e+01 -8.88438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41252e+04 -1.50304e+04 -1.22912e+05 3.04085e+04 -9.25037e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 -3.34591e+01 1.87668e-04 DD step 246224999 load imb.: force 21.2% Step Time Lambda 246225000 4924500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09763e+03 1.19589e+04 1.48117e+01 6.85595e+01 -8.91590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36120e+04 -1.49588e+04 -1.22590e+05 3.05572e+04 -9.20327e+04 Temperature Pressure (bar) Constr. rmsd 2.99281e+02 -1.08333e+02 1.90211e-04 DD step 246229999 load imb.: force 23.4% Step Time Lambda 246230000 4924600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98359e+03 1.18636e+04 1.08248e+01 5.71982e+01 -8.95752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39672e+04 -1.51226e+04 -1.23750e+05 3.06377e+04 -9.31120e+04 Temperature Pressure (bar) Constr. rmsd 3.00069e+02 -3.08752e+01 2.04580e-04 DD step 246234999 load imb.: force 24.3% Step Time Lambda 246235000 4924700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25211e+03 1.18309e+04 1.08573e+01 5.41133e+01 -8.96164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39385e+04 -1.50594e+04 -1.23466e+05 3.03153e+04 -9.31510e+04 Temperature Pressure (bar) Constr. rmsd 2.96911e+02 1.13337e+02 1.99712e-04 DD step 246239999 load imb.: force 21.0% Step Time Lambda 246240000 4924800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15836e+03 1.18196e+04 5.05639e+00 6.81395e+01 -8.94756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33599e+04 -1.49840e+04 -1.22768e+05 3.04488e+04 -9.23196e+04 Temperature Pressure (bar) Constr. rmsd 2.98218e+02 2.32834e+01 1.98632e-04 DD step 246244999 load imb.: force 24.9% Step Time Lambda 246245000 4924900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08114e+03 1.15725e+04 2.36666e+01 6.79176e+01 -8.96147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32854e+04 -1.49091e+04 -1.23064e+05 3.03889e+04 -9.26752e+04 Temperature Pressure (bar) Constr. rmsd 2.97632e+02 3.21679e+01 1.89486e-04 DD step 246249999 load imb.: force 22.3% Step Time Lambda 246250000 4925000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04523e+03 1.17949e+04 1.67809e+01 6.81518e+01 -8.95985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34264e+04 -1.49693e+04 -1.23069e+05 3.07066e+04 -9.23626e+04 Temperature Pressure (bar) Constr. rmsd 3.00743e+02 -1.02903e+01 2.00459e-04 DD step 246254999 load imb.: force 24.8% Step Time Lambda 246255000 4925100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20015e+03 1.18196e+04 2.51503e+01 5.38753e+01 -8.83835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41227e+04 -1.50784e+04 -1.22486e+05 3.09610e+04 -9.15248e+04 Temperature Pressure (bar) Constr. rmsd 3.03235e+02 3.66551e+01 2.05786e-04 DD step 246259999 load imb.: force 23.7% Step Time Lambda 246260000 4925200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11846e+03 1.17536e+04 1.16222e+01 7.29336e+01 -8.92086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38328e+04 -1.49953e+04 -1.23080e+05 3.05096e+04 -9.25705e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 5.49881e+00 1.97137e-04 DD step 246264999 load imb.: force 20.8% Step Time Lambda 246265000 4925300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23823e+03 1.16819e+04 1.81793e+01 3.57537e+01 -8.95572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36259e+04 -1.50809e+04 -1.23290e+05 3.11068e+04 -9.21832e+04 Temperature Pressure (bar) Constr. rmsd 3.04664e+02 4.47089e-01 2.01612e-04 DD step 246269999 load imb.: force 22.8% Step Time Lambda 246270000 4925400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08834e+03 1.19999e+04 1.48782e+01 5.92640e+01 -8.93314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39169e+04 -1.51467e+04 -1.23233e+05 3.02057e+04 -9.30269e+04 Temperature Pressure (bar) Constr. rmsd 2.95838e+02 -2.94166e+01 2.02721e-04 DD step 246274999 load imb.: force 23.7% Step Time Lambda 246275000 4925500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95791e+03 1.18259e+04 6.38443e+00 5.37602e+01 -8.91974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42251e+04 -1.50991e+04 -1.23678e+05 3.01317e+04 -9.35460e+04 Temperature Pressure (bar) Constr. rmsd 2.95113e+02 4.69789e+01 1.91827e-04 DD step 246279999 load imb.: force 18.4% Step Time Lambda 246280000 4925600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10155e+03 1.18521e+04 1.00177e+01 5.93777e+01 -8.89153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40376e+04 -1.50022e+04 -1.22932e+05 3.05167e+04 -9.24153e+04 Temperature Pressure (bar) Constr. rmsd 2.98884e+02 -2.62434e+01 1.89007e-04 DD step 246284999 load imb.: force 22.9% Step Time Lambda 246285000 4925700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09931e+03 1.20302e+04 1.33549e+01 5.20331e+01 -8.92534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40233e+04 -1.50865e+04 -1.23168e+05 3.05752e+04 -9.25932e+04 Temperature Pressure (bar) Constr. rmsd 2.99457e+02 -3.81653e+01 1.98014e-04 DD step 246289999 load imb.: force 21.5% Step Time Lambda 246290000 4925800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06326e+03 1.18857e+04 2.04167e+01 6.58264e+01 -8.94977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36430e+04 -1.50225e+04 -1.23128e+05 3.11964e+04 -9.19315e+04 Temperature Pressure (bar) Constr. rmsd 3.05541e+02 -1.45794e+01 2.04448e-04 DD step 246294999 load imb.: force 25.8% Step Time Lambda 246295000 4925900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08997e+03 1.18993e+04 1.86458e+01 6.88291e+01 -8.91759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36826e+04 -1.50405e+04 -1.22822e+05 3.05293e+04 -9.22929e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 3.24275e+01 1.86084e-04 DD step 246299999 load imb.: force 20.9% Step Time Lambda 246300000 4926000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01747e+03 1.17125e+04 1.71535e+01 7.58042e+01 -8.88446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38319e+04 -1.48890e+04 -1.22743e+05 3.02034e+04 -9.25391e+04 Temperature Pressure (bar) Constr. rmsd 2.95816e+02 1.41294e+00 1.94280e-04 DD step 246304999 load imb.: force 22.0% Step Time Lambda 246305000 4926100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96597e+03 1.20717e+04 1.68049e+01 6.85308e+01 -8.96028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41504e+04 -1.50818e+04 -1.23712e+05 3.05399e+04 -9.31721e+04 Temperature Pressure (bar) Constr. rmsd 2.99111e+02 -4.57867e+01 1.94708e-04 DD step 246309999 load imb.: force 23.9% Step Time Lambda 246310000 4926200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01151e+03 1.18481e+04 1.66551e+01 7.27829e+01 -8.94236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36873e+04 -1.49796e+04 -1.23141e+05 3.07907e+04 -9.23507e+04 Temperature Pressure (bar) Constr. rmsd 3.01567e+02 4.79022e+01 1.91890e-04 DD step 246314999 load imb.: force 22.9% Step Time Lambda 246315000 4926300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23606e+03 1.19984e+04 1.49050e+01 6.85014e+01 -8.93313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43189e+04 -1.51420e+04 -1.23474e+05 3.03531e+04 -9.31212e+04 Temperature Pressure (bar) Constr. rmsd 2.97282e+02 -2.60189e+01 1.89220e-04 DD step 246319999 load imb.: force 21.3% Step Time Lambda 246320000 4926400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07034e+03 1.18457e+04 1.21026e+01 2.83218e+01 -8.89638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38650e+04 -1.49906e+04 -1.22863e+05 3.10192e+04 -9.18437e+04 Temperature Pressure (bar) Constr. rmsd 3.03806e+02 3.21864e-01 1.99615e-04 DD step 246324999 load imb.: force 24.7% Step Time Lambda 246325000 4926500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27248e+03 1.17095e+04 1.52200e+01 5.42717e+01 -8.90791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37558e+04 -1.50979e+04 -1.22881e+05 3.06289e+04 -9.22524e+04 Temperature Pressure (bar) Constr. rmsd 2.99983e+02 -3.22705e+01 1.83737e-04 Writing checkpoint, step 246329835 at Thu Apr 9 18:24:43 2015 DD step 246329999 load imb.: force 19.2% Step Time Lambda 246330000 4926600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22567e+03 1.21214e+04 2.34120e+01 3.97750e+01 -8.99448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40878e+04 -1.51662e+04 -1.23788e+05 3.03162e+04 -9.34723e+04 Temperature Pressure (bar) Constr. rmsd 2.96920e+02 -8.22633e+01 2.04447e-04 DD step 246334999 load imb.: force 24.0% Step Time Lambda 246335000 4926700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97701e+03 1.19249e+04 1.46895e+01 5.43089e+01 -8.90670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35789e+04 -1.48628e+04 -1.22538e+05 3.09279e+04 -9.16098e+04 Temperature Pressure (bar) Constr. rmsd 3.02912e+02 1.06563e+01 1.97769e-04 DD step 246339999 load imb.: force 23.2% Step Time Lambda 246340000 4926800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07163e+03 1.17048e+04 2.29116e+01 5.32640e+01 -8.94137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32525e+04 -1.49826e+04 -1.22796e+05 3.06662e+04 -9.21300e+04 Temperature Pressure (bar) Constr. rmsd 3.00348e+02 1.03262e+01 2.01292e-04 DD step 246344999 load imb.: force 21.7% Step Time Lambda 246345000 4926900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93949e+03 1.19283e+04 2.02688e+01 6.42891e+01 -8.97307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38104e+04 -1.49506e+04 -1.23539e+05 3.06612e+04 -9.28782e+04 Temperature Pressure (bar) Constr. rmsd 3.00299e+02 6.67715e+01 1.98680e-04 DD step 246349999 load imb.: force 23.2% Step Time Lambda 246350000 4927000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03130e+03 1.18842e+04 1.00298e+01 6.87800e+01 -8.93614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42581e+04 -1.50282e+04 -1.23653e+05 3.04898e+04 -9.31636e+04 Temperature Pressure (bar) Constr. rmsd 2.98620e+02 1.00703e+01 2.09401e-04 DD step 246354999 load imb.: force 21.6% Step Time Lambda 246355000 4927100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00906e+03 1.19368e+04 1.32821e+01 5.05744e+01 -8.94196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40832e+04 -1.49625e+04 -1.23455e+05 3.05709e+04 -9.28846e+04 Temperature Pressure (bar) Constr. rmsd 2.99414e+02 -7.32070e+01 2.04515e-04 DD step 246359999 load imb.: force 22.6% Step Time Lambda 246360000 4927200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21390e+03 1.18865e+04 1.70738e+01 6.61907e+01 -8.91596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38058e+04 -1.50541e+04 -1.22836e+05 3.10148e+04 -9.18209e+04 Temperature Pressure (bar) Constr. rmsd 3.03762e+02 5.29268e+00 1.93592e-04 DD step 246364999 load imb.: force 23.4% Step Time Lambda 246365000 4927300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87285e+03 1.18586e+04 9.11365e+00 6.93405e+01 -8.92257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35018e+04 -1.48820e+04 -1.22800e+05 3.09261e+04 -9.18735e+04 Temperature Pressure (bar) Constr. rmsd 3.02893e+02 4.22608e+00 1.95057e-04 DD step 246369999 load imb.: force 20.0% Step Time Lambda 246370000 4927400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05716e+03 1.19466e+04 1.72486e+01 3.94255e+01 -8.95574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42147e+04 -1.50308e+04 -1.23742e+05 3.00877e+04 -9.36548e+04 Temperature Pressure (bar) Constr. rmsd 2.94682e+02 2.78677e+01 1.81795e-04 DD step 246374999 load imb.: force 21.8% Step Time Lambda 246375000 4927500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17886e+03 1.18840e+04 2.08675e+01 5.32813e+01 -8.86195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42696e+04 -1.48795e+04 -1.22632e+05 3.03405e+04 -9.22911e+04 Temperature Pressure (bar) Constr. rmsd 2.97158e+02 -2.99283e+01 1.99800e-04 DD step 246379999 load imb.: force 26.8% Step Time Lambda 246380000 4927600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98025e+03 1.17622e+04 1.34121e+01 4.62848e+01 -8.88720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38519e+04 -1.50440e+04 -1.22966e+05 3.07061e+04 -9.22597e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 2.05137e+01 1.96319e-04 DD step 246384999 load imb.: force 24.4% Step Time Lambda 246385000 4927700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09024e+03 1.18149e+04 1.36914e+01 6.63998e+01 -8.93838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36642e+04 -1.50758e+04 -1.23139e+05 3.05104e+04 -9.26282e+04 Temperature Pressure (bar) Constr. rmsd 2.98822e+02 -7.94710e+01 1.87908e-04 DD step 246389999 load imb.: force 21.4% Step Time Lambda 246390000 4927800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93715e+03 1.19305e+04 1.60957e+01 4.57798e+01 -8.90287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43005e+04 -1.49784e+04 -1.23378e+05 3.02648e+04 -9.31133e+04 Temperature Pressure (bar) Constr. rmsd 2.96417e+02 -1.57900e+01 1.99541e-04 DD step 246394999 load imb.: force 21.8% Step Time Lambda 246395000 4927900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11607e+03 1.19361e+04 7.72886e+00 6.09178e+01 -8.92611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45402e+04 -1.50808e+04 -1.23761e+05 3.04142e+04 -9.33471e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 8.27239e+01 1.91456e-04 DD step 246399999 load imb.: force 23.1% Step Time Lambda 246400000 4928000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95351e+03 1.22443e+04 1.01190e+01 6.65438e+01 -8.93397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43669e+04 -1.50857e+04 -1.23518e+05 3.07104e+04 -9.28075e+04 Temperature Pressure (bar) Constr. rmsd 3.00781e+02 -2.38226e+01 1.96340e-04 DD step 246404999 load imb.: force 26.2% Step Time Lambda 246405000 4928100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84410e+03 1.18310e+04 1.76194e+01 7.68265e+01 -8.92709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37068e+04 -1.48780e+04 -1.23086e+05 3.11799e+04 -9.19063e+04 Temperature Pressure (bar) Constr. rmsd 3.05379e+02 -3.77695e+01 2.03190e-04 DD step 246409999 load imb.: force 21.3% Step Time Lambda 246410000 4928200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08525e+03 1.18504e+04 2.96896e+01 6.48712e+01 -8.95161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40150e+04 -1.49960e+04 -1.23497e+05 3.06004e+04 -9.28965e+04 Temperature Pressure (bar) Constr. rmsd 2.99704e+02 -1.79098e+00 1.95559e-04 DD step 246414999 load imb.: force 19.5% Step Time Lambda 246415000 4928300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01365e+03 1.17509e+04 3.68369e+01 5.95396e+01 -8.92043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32022e+04 -1.49216e+04 -1.22467e+05 3.03650e+04 -9.21022e+04 Temperature Pressure (bar) Constr. rmsd 2.97398e+02 -1.69637e+01 1.95687e-04 DD step 246419999 load imb.: force 25.3% Step Time Lambda 246420000 4928400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29016e+03 1.20898e+04 2.13004e+01 6.30497e+01 -8.93535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38916e+04 -1.51861e+04 -1.22967e+05 3.07521e+04 -9.22147e+04 Temperature Pressure (bar) Constr. rmsd 3.01189e+02 -4.43977e+01 1.97435e-04 DD step 246424999 load imb.: force 24.7% Step Time Lambda 246425000 4928500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11552e+03 1.19295e+04 1.55397e+01 4.99642e+01 -8.93330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37615e+04 -1.51317e+04 -1.23116e+05 3.04563e+04 -9.26593e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 -3.58046e+01 2.00854e-04 DD step 246429999 load imb.: force 22.3% Step Time Lambda 246430000 4928600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06757e+03 1.18097e+04 1.46959e+01 4.86688e+01 -8.93816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36693e+04 -1.48759e+04 -1.22986e+05 3.07009e+04 -9.22853e+04 Temperature Pressure (bar) Constr. rmsd 3.00688e+02 -1.23211e+00 1.98409e-04 DD step 246434999 load imb.: force 19.8% Step Time Lambda 246435000 4928700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09444e+03 1.17862e+04 1.46026e+01 6.31622e+01 -8.96902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39507e+04 -1.49931e+04 -1.23675e+05 3.06689e+04 -9.30066e+04 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 5.00936e+01 2.04951e-04 DD step 246439999 load imb.: force 21.7% Step Time Lambda 246440000 4928800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13219e+03 1.20791e+04 1.22313e+01 5.79354e+01 -8.93260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43608e+04 -1.51055e+04 -1.23511e+05 3.07770e+04 -9.27338e+04 Temperature Pressure (bar) Constr. rmsd 3.01433e+02 -8.96042e+01 1.96370e-04 DD step 246444999 load imb.: force 20.7% Step Time Lambda 246445000 4928900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94574e+03 1.19150e+04 1.24548e+01 7.81155e+01 -8.92963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35660e+04 -1.48751e+04 -1.22786e+05 3.05794e+04 -9.22067e+04 Temperature Pressure (bar) Constr. rmsd 2.99498e+02 -1.86809e+01 1.85615e-04 DD step 246449999 load imb.: force 25.0% Step Time Lambda 246450000 4929000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08324e+03 1.18447e+04 1.89256e+01 5.62851e+01 -8.95812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38988e+04 -1.50161e+04 -1.23493e+05 3.04012e+04 -9.30918e+04 Temperature Pressure (bar) Constr. rmsd 2.97752e+02 -1.14955e+01 2.03225e-04 DD step 246454999 load imb.: force 24.5% Step Time Lambda 246455000 4929100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19708e+03 1.20976e+04 2.86443e+01 6.99942e+01 -8.99726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41200e+04 -1.50958e+04 -1.23795e+05 3.02612e+04 -9.35338e+04 Temperature Pressure (bar) Constr. rmsd 2.96382e+02 -1.55949e+02 1.96633e-04 DD step 246459999 load imb.: force 23.8% Step Time Lambda 246460000 4929200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22970e+03 1.18894e+04 1.41056e+01 6.41435e+01 -8.93297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40279e+04 -1.49569e+04 -1.23117e+05 3.04858e+04 -9.26313e+04 Temperature Pressure (bar) Constr. rmsd 2.98581e+02 3.42400e+01 1.91495e-04 DD step 246464999 load imb.: force 20.3% Step Time Lambda 246465000 4929300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05028e+03 1.18149e+04 2.71469e+01 5.17810e+01 -8.94402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39545e+04 -1.50155e+04 -1.23466e+05 3.08938e+04 -9.25723e+04 Temperature Pressure (bar) Constr. rmsd 3.02577e+02 -3.63650e+00 2.00911e-04 DD step 246469999 load imb.: force 25.1% Step Time Lambda 246470000 4929400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18779e+03 1.18684e+04 2.65695e+01 6.00022e+01 -8.95014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44409e+04 -1.51533e+04 -1.23953e+05 3.08297e+04 -9.31232e+04 Temperature Pressure (bar) Constr. rmsd 3.01949e+02 1.20337e+02 2.00749e-04 DD step 246474999 load imb.: force 22.8% Step Time Lambda 246475000 4929500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89154e+03 1.18510e+04 1.05131e+01 6.97682e+01 -8.96541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36016e+04 -1.49173e+04 -1.23350e+05 3.05529e+04 -9.27973e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 9.89550e-01 1.97796e-04 DD step 246479999 load imb.: force 23.6% Step Time Lambda 246480000 4929600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12932e+03 1.21607e+04 1.58967e+01 5.32864e+01 -8.90163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48304e+04 -1.51692e+04 -1.23657e+05 3.09524e+04 -9.27042e+04 Temperature Pressure (bar) Constr. rmsd 3.03151e+02 -8.82001e+01 1.89268e-04 DD step 246484999 load imb.: force 23.1% Step Time Lambda 246485000 4929700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98611e+03 1.20061e+04 1.79271e+01 6.40469e+01 -8.94348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44138e+04 -1.50531e+04 -1.23828e+05 3.05578e+04 -9.32697e+04 Temperature Pressure (bar) Constr. rmsd 2.99286e+02 1.16224e+02 1.93921e-04 DD step 246489999 load imb.: force 21.8% Step Time Lambda 246490000 4929800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94100e+03 1.20470e+04 2.45946e+01 4.63929e+01 -8.93914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44018e+04 -1.52458e+04 -1.23980e+05 3.09035e+04 -9.30765e+04 Temperature Pressure (bar) Constr. rmsd 3.02672e+02 6.75788e+01 2.02296e-04 DD step 246494999 load imb.: force 23.7% Step Time Lambda 246495000 4929900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94645e+03 1.19091e+04 1.62437e+01 4.91828e+01 -8.90924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38654e+04 -1.51238e+04 -1.23161e+05 3.11720e+04 -9.19887e+04 Temperature Pressure (bar) Constr. rmsd 3.05302e+02 -4.17332e+01 2.11469e-04 DD step 246499999 load imb.: force 24.2% Step Time Lambda 246500000 4930000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02916e+03 1.19288e+04 1.95871e+01 5.12774e+01 -8.90562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42034e+04 -1.51628e+04 -1.23394e+05 3.09381e+04 -9.24555e+04 Temperature Pressure (bar) Constr. rmsd 3.03011e+02 2.51860e+01 2.02921e-04 DD step 246504999 load imb.: force 24.5% Step Time Lambda 246505000 4930100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18691e+03 1.17587e+04 2.59612e+01 8.64815e+01 -8.98295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37072e+04 -1.50235e+04 -1.23502e+05 3.06032e+04 -9.28990e+04 Temperature Pressure (bar) Constr. rmsd 2.99731e+02 -2.63195e+00 1.87796e-04 DD step 246509999 load imb.: force 21.0% Step Time Lambda 246510000 4930200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96792e+03 1.19838e+04 1.20033e+01 4.58121e+01 -8.90612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44112e+04 -1.50665e+04 -1.23529e+05 3.04999e+04 -9.30295e+04 Temperature Pressure (bar) Constr. rmsd 2.98719e+02 -1.61559e+01 1.99646e-04 DD step 246514999 load imb.: force 22.3% Step Time Lambda 246515000 4930300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89817e+03 1.17162e+04 1.67054e+01 3.63547e+01 -8.88305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40189e+04 -1.49654e+04 -1.23147e+05 3.04767e+04 -9.26707e+04 Temperature Pressure (bar) Constr. rmsd 2.98492e+02 -4.10993e+01 2.00996e-04 DD step 246519999 load imb.: force 24.5% Step Time Lambda 246520000 4930400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05569e+03 1.19384e+04 1.77234e+01 4.22927e+01 -8.92305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44586e+04 -1.49868e+04 -1.23622e+05 3.01182e+04 -9.35036e+04 Temperature Pressure (bar) Constr. rmsd 2.94980e+02 2.71480e+01 1.95952e-04 DD step 246524999 load imb.: force 22.7% Step Time Lambda 246525000 4930500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96504e+03 1.16912e+04 1.40865e+01 7.06633e+01 -8.90150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34821e+04 -1.47937e+04 -1.22550e+05 3.05431e+04 -9.20068e+04 Temperature Pressure (bar) Constr. rmsd 2.99142e+02 1.09982e+01 1.93382e-04 DD step 246529999 load imb.: force 21.9% Step Time Lambda 246530000 4930600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15449e+03 1.18374e+04 2.09289e+01 5.73364e+01 -8.90104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42478e+04 -1.51639e+04 -1.23352e+05 3.09235e+04 -9.24284e+04 Temperature Pressure (bar) Constr. rmsd 3.02868e+02 7.13397e+01 1.91821e-04 DD step 246534999 load imb.: force 19.7% Step Time Lambda 246535000 4930700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14449e+03 1.19558e+04 1.02404e+01 6.77265e+01 -8.92134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44151e+04 -1.51438e+04 -1.23594e+05 3.06104e+04 -9.29837e+04 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 7.81618e+01 1.97664e-04 DD step 246539999 load imb.: force 28.3% Step Time Lambda 246540000 4930800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07368e+03 1.18665e+04 2.79518e+01 7.86908e+01 -8.97049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42118e+04 -1.50513e+04 -1.23921e+05 3.08263e+04 -9.30950e+04 Temperature Pressure (bar) Constr. rmsd 3.01917e+02 -5.99050e+01 2.10395e-04 DD step 246544999 load imb.: force 20.5% Step Time Lambda 246545000 4930900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14136e+03 1.19653e+04 1.94477e+01 5.61162e+01 -8.94330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39738e+04 -1.50250e+04 -1.23250e+05 3.04125e+04 -9.28371e+04 Temperature Pressure (bar) Constr. rmsd 2.97864e+02 -5.80979e+01 1.99424e-04 DD step 246549999 load imb.: force 24.3% Step Time Lambda 246550000 4931000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04442e+03 1.19033e+04 2.01493e+01 4.96088e+01 -8.93316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37950e+04 -1.49772e+04 -1.23086e+05 3.07066e+04 -9.23797e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -2.29558e+00 2.01729e-04 DD step 246554999 load imb.: force 23.0% Step Time Lambda 246555000 4931100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21804e+03 1.19760e+04 1.71374e+01 6.31094e+01 -8.97074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44037e+04 -1.50948e+04 -1.23932e+05 3.06950e+04 -9.32366e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 7.12437e+01 1.98816e-04 DD step 246559999 load imb.: force 25.8% Step Time Lambda 246560000 4931200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20747e+03 1.19669e+04 2.73293e+01 6.72755e+01 -8.95479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42633e+04 -1.50322e+04 -1.23574e+05 3.02836e+04 -9.32907e+04 Temperature Pressure (bar) Constr. rmsd 2.96601e+02 -4.11192e+01 1.88609e-04 DD step 246564999 load imb.: force 22.2% Step Time Lambda 246565000 4931300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02223e+03 1.18241e+04 2.65634e+01 4.58842e+01 -8.90238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40573e+04 -1.49902e+04 -1.23152e+05 3.06209e+04 -9.25315e+04 Temperature Pressure (bar) Constr. rmsd 2.99905e+02 -1.63258e+01 2.05109e-04 DD step 246569999 load imb.: force 25.8% Step Time Lambda 246570000 4931400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95998e+03 1.18995e+04 2.32987e+01 5.66113e+01 -8.95979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44339e+04 -1.51289e+04 -1.24221e+05 3.06191e+04 -9.36023e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 -2.16573e+01 2.02147e-04 DD step 246574999 load imb.: force 23.0% Step Time Lambda 246575000 4931500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07756e+03 1.18780e+04 2.31092e+01 4.42228e+01 -8.93179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37931e+04 -1.49919e+04 -1.23080e+05 3.09582e+04 -9.21218e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 -2.53721e+01 1.90589e-04 DD step 246579999 load imb.: force 22.5% Step Time Lambda 246580000 4931600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98921e+03 1.15902e+04 2.31126e+01 6.46493e+01 -8.95590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37064e+04 -1.48963e+04 -1.23495e+05 3.06571e+04 -9.28375e+04 Temperature Pressure (bar) Constr. rmsd 3.00259e+02 5.61042e+01 2.03171e-04 DD step 246584999 load imb.: force 22.5% Step Time Lambda 246585000 4931700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19223e+03 1.18545e+04 2.53575e+01 5.57520e+01 -8.95291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37195e+04 -1.49024e+04 -1.23023e+05 3.10102e+04 -9.20128e+04 Temperature Pressure (bar) Constr. rmsd 3.03718e+02 3.59763e+01 1.93940e-04 DD step 246589999 load imb.: force 22.4% Step Time Lambda 246590000 4931800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09402e+03 1.18491e+04 1.64087e+01 5.06737e+01 -8.93583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37272e+04 -1.49410e+04 -1.23016e+05 3.03383e+04 -9.26781e+04 Temperature Pressure (bar) Constr. rmsd 2.97136e+02 -8.89251e+01 1.89456e-04 DD step 246594999 load imb.: force 25.2% Step Time Lambda 246595000 4931900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14321e+03 1.15471e+04 1.30070e+01 6.20788e+01 -8.91956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33544e+04 -1.49124e+04 -1.22697e+05 3.05161e+04 -9.21808e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 9.80124e+00 2.05194e-04 DD step 246599999 load imb.: force 21.0% Step Time Lambda 246600000 4932000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83967e+03 1.19265e+04 1.77122e+01 5.34914e+01 -8.97108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.50769e+04 -1.24320e+05 3.07414e+04 -9.35789e+04 Temperature Pressure (bar) Constr. rmsd 3.01085e+02 2.79984e+01 2.04517e-04 DD step 246604999 load imb.: force 21.7% Step Time Lambda 246605000 4932100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95088e+03 1.19453e+04 1.19141e+01 6.89520e+01 -8.91643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39944e+04 -1.49602e+04 -1.23142e+05 3.05518e+04 -9.25901e+04 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 9.16932e+00 1.98012e-04 DD step 246609999 load imb.: force 23.4% Step Time Lambda 246610000 4932200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22751e+03 1.18735e+04 2.34955e+01 6.24922e+01 -8.90087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39542e+04 -1.50699e+04 -1.22846e+05 3.09959e+04 -9.18500e+04 Temperature Pressure (bar) Constr. rmsd 3.03578e+02 4.61500e+01 2.13497e-04 DD step 246614999 load imb.: force 24.2% Step Time Lambda 246615000 4932300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13343e+03 1.16921e+04 1.51463e+01 8.43452e+01 -8.93660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+04 -1.49837e+04 -1.23732e+05 3.08627e+04 -9.28692e+04 Temperature Pressure (bar) Constr. rmsd 3.02273e+02 -2.20089e+01 1.89641e-04 DD step 246619999 load imb.: force 25.4% Step Time Lambda 246620000 4932400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93730e+03 1.19597e+04 1.24846e+01 5.10511e+01 -8.93738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38999e+04 -1.51334e+04 -1.23447e+05 3.05024e+04 -9.29441e+04 Temperature Pressure (bar) Constr. rmsd 2.98744e+02 -5.05971e+01 1.96625e-04 DD step 246624999 load imb.: force 23.8% Step Time Lambda 246625000 4932500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90392e+03 1.18346e+04 1.57602e+01 7.89908e+01 -8.94806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39069e+04 -1.49665e+04 -1.23521e+05 3.06855e+04 -9.28353e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -8.92350e+01 2.00598e-04 DD step 246629999 load imb.: force 24.0% Step Time Lambda 246630000 4932600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98930e+03 1.19478e+04 7.03902e+00 6.88890e+01 -8.90001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42665e+04 -1.50478e+04 -1.23301e+05 3.05917e+04 -9.27097e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 9.20817e+01 1.94263e-04 DD step 246634999 load imb.: force 22.8% Step Time Lambda 246635000 4932700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37314e+03 1.18721e+04 1.64131e+01 3.78714e+01 -8.96607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35740e+04 -1.51320e+04 -1.23067e+05 3.05111e+04 -9.25561e+04 Temperature Pressure (bar) Constr. rmsd 2.98829e+02 1.48537e+01 1.98457e-04 DD step 246639999 load imb.: force 22.7% Step Time Lambda 246640000 4932800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98282e+03 1.16346e+04 1.24946e+01 5.51418e+01 -8.93595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36220e+04 -1.48351e+04 -1.23131e+05 3.03126e+04 -9.28188e+04 Temperature Pressure (bar) Constr. rmsd 2.96885e+02 4.76763e+01 1.89952e-04 DD step 246644999 load imb.: force 21.1% Step Time Lambda 246645000 4932900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00996e+03 1.19099e+04 2.96813e+01 6.02336e+01 -8.93561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40315e+04 -1.51666e+04 -1.23544e+05 3.06564e+04 -9.28879e+04 Temperature Pressure (bar) Constr. rmsd 3.00252e+02 -8.43065e+00 1.93586e-04 DD step 246649999 load imb.: force 22.6% Step Time Lambda 246650000 4933000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23219e+03 1.21676e+04 2.61943e+01 4.29564e+01 -8.95309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47066e+04 -1.53110e+04 -1.24080e+05 3.05986e+04 -9.34810e+04 Temperature Pressure (bar) Constr. rmsd 2.99686e+02 4.53564e+00 2.03825e-04 DD step 246654999 load imb.: force 20.9% Step Time Lambda 246655000 4933100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05521e+03 1.18224e+04 1.81454e+01 5.82439e+01 -9.00292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38553e+04 -1.50985e+04 -1.24029e+05 3.10998e+04 -9.29291e+04 Temperature Pressure (bar) Constr. rmsd 3.04595e+02 7.40407e+00 1.97440e-04 DD step 246659999 load imb.: force 28.2% Step Time Lambda 246660000 4933200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00125e+03 1.17432e+04 2.49163e+01 5.04044e+01 -8.88686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35477e+04 -1.49170e+04 -1.22514e+05 3.06682e+04 -9.18453e+04 Temperature Pressure (bar) Constr. rmsd 3.00368e+02 4.32775e+01 1.99014e-04 DD step 246664999 load imb.: force 23.4% Step Time Lambda 246665000 4933300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21237e+03 1.15354e+04 1.49738e+01 4.00443e+01 -8.94808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30278e+04 -1.49945e+04 -1.22700e+05 3.10809e+04 -9.16193e+04 Temperature Pressure (bar) Constr. rmsd 3.04410e+02 3.12948e+01 1.92991e-04 DD step 246669999 load imb.: force 21.5% Step Time Lambda 246670000 4933400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95350e+03 1.17840e+04 1.39980e+01 6.17132e+01 -8.88771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39765e+04 -1.50299e+04 -1.23070e+05 3.08662e+04 -9.22041e+04 Temperature Pressure (bar) Constr. rmsd 3.02307e+02 -1.25533e+01 1.89184e-04 DD step 246674999 load imb.: force 24.6% Step Time Lambda 246675000 4933500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03420e+03 1.19412e+04 1.81262e+01 5.09263e+01 -8.97159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34345e+04 -1.49969e+04 -1.23103e+05 3.05657e+04 -9.25370e+04 Temperature Pressure (bar) Constr. rmsd 2.99364e+02 -9.27231e+00 1.95603e-04 DD step 246679999 load imb.: force 20.8% Step Time Lambda 246680000 4933600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08292e+03 1.18399e+04 1.08483e+01 5.93986e+01 -8.94044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33810e+04 -1.49501e+04 -1.22742e+05 3.06116e+04 -9.21308e+04 Temperature Pressure (bar) Constr. rmsd 2.99813e+02 -6.16535e+00 1.99921e-04 DD step 246684999 load imb.: force 21.2% Step Time Lambda 246685000 4933700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93535e+03 1.19616e+04 2.16937e+01 5.41931e+01 -8.88880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35047e+04 -1.51261e+04 -1.22546e+05 3.10613e+04 -9.14847e+04 Temperature Pressure (bar) Constr. rmsd 3.04218e+02 4.92839e+00 1.90901e-04 DD step 246689999 load imb.: force 20.2% Step Time Lambda 246690000 4933800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04261e+03 1.19267e+04 9.40049e+00 5.18591e+01 -8.86046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38257e+04 -1.50413e+04 -1.22441e+05 3.01868e+04 -9.22542e+04 Temperature Pressure (bar) Constr. rmsd 2.95653e+02 -2.35458e+01 1.91574e-04 DD step 246694999 load imb.: force 21.4% Step Time Lambda 246695000 4933900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09204e+03 1.19459e+04 1.73702e+01 4.46308e+01 -8.99506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33648e+04 -1.50605e+04 -1.23276e+05 3.07120e+04 -9.25641e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 -8.30152e+01 2.03248e-04 DD step 246699999 load imb.: force 24.2% Step Time Lambda 246700000 4934000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07563e+03 1.20635e+04 2.97716e+01 5.79681e+01 -8.95543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39908e+04 -1.50799e+04 -1.23398e+05 3.06398e+04 -9.27583e+04 Temperature Pressure (bar) Constr. rmsd 3.00090e+02 -5.10683e+01 2.04452e-04 DD step 246704999 load imb.: force 21.4% Step Time Lambda 246705000 4934100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01916e+03 1.20933e+04 1.72515e+01 4.58954e+01 -8.90266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45945e+04 -1.50764e+04 -1.23522e+05 3.03918e+04 -9.31301e+04 Temperature Pressure (bar) Constr. rmsd 2.97661e+02 -4.67072e+01 2.11873e-04 DD step 246709999 load imb.: force 22.1% Step Time Lambda 246710000 4934200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11304e+03 1.17738e+04 2.63311e+01 6.29384e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36688e+04 -1.50098e+04 -1.23019e+05 3.09548e+04 -9.20640e+04 Temperature Pressure (bar) Constr. rmsd 3.03174e+02 -4.56837e+00 2.17262e-04 DD step 246714999 load imb.: force 22.3% Step Time Lambda 246715000 4934300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08330e+03 1.19002e+04 1.65431e+01 5.81728e+01 -8.89892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39975e+04 -1.49792e+04 -1.22908e+05 3.11897e+04 -9.17179e+04 Temperature Pressure (bar) Constr. rmsd 3.05476e+02 -3.22846e+01 1.99144e-04 DD step 246719999 load imb.: force 23.3% Step Time Lambda 246720000 4934400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11892e+03 1.16874e+04 1.45966e+01 4.36152e+01 -9.00281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36708e+04 -1.49746e+04 -1.23809e+05 3.02102e+04 -9.35989e+04 Temperature Pressure (bar) Constr. rmsd 2.95882e+02 -2.94104e+01 1.89768e-04 DD step 246724999 load imb.: force 23.2% Step Time Lambda 246725000 4934500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10082e+03 1.16750e+04 8.89894e+00 4.65879e+01 -9.01393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34518e+04 -1.49656e+04 -1.23725e+05 3.08626e+04 -9.28628e+04 Temperature Pressure (bar) Constr. rmsd 3.02271e+02 -6.80014e+01 2.06294e-04 DD step 246729999 load imb.: force 23.5% Step Time Lambda 246730000 4934600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25432e+03 1.21082e+04 1.79726e+01 5.92731e+01 -8.89721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46213e+04 -1.52554e+04 -1.23409e+05 3.05854e+04 -9.28236e+04 Temperature Pressure (bar) Constr. rmsd 2.99557e+02 3.22169e+01 2.05085e-04 DD step 246734999 load imb.: force 24.1% Step Time Lambda 246735000 4934700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14997e+03 1.16588e+04 1.88539e+01 6.07033e+01 -8.88384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38233e+04 -1.51104e+04 -1.22884e+05 3.07644e+04 -9.21195e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 -8.71986e+01 1.95176e-04 DD step 246739999 load imb.: force 25.7% Step Time Lambda 246740000 4934800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05514e+03 1.19320e+04 2.11656e+01 4.33541e+01 -8.90893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43387e+04 -1.50007e+04 -1.23377e+05 3.07421e+04 -9.26350e+04 Temperature Pressure (bar) Constr. rmsd 3.01091e+02 -1.30386e+02 1.95415e-04 DD step 246744999 load imb.: force 22.9% Step Time Lambda 246745000 4934900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93701e+03 1.19008e+04 2.47473e+01 3.60443e+01 -8.92659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36378e+04 -1.48892e+04 -1.22894e+05 3.07854e+04 -9.21089e+04 Temperature Pressure (bar) Constr. rmsd 3.01516e+02 -3.82948e+00 1.98384e-04 DD step 246749999 load imb.: force 22.2% Step Time Lambda 246750000 4935000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11220e+03 1.19596e+04 1.50060e+01 4.61019e+01 -8.92656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41338e+04 -1.51151e+04 -1.23382e+05 3.10991e+04 -9.22825e+04 Temperature Pressure (bar) Constr. rmsd 3.04588e+02 4.25233e+01 2.08169e-04 DD step 246754999 load imb.: force 22.8% Step Time Lambda 246755000 4935100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22201e+03 1.19252e+04 1.06431e+01 5.40283e+01 -8.91954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43094e+04 -1.51000e+04 -1.23393e+05 3.10903e+04 -9.23027e+04 Temperature Pressure (bar) Constr. rmsd 3.04502e+02 9.10326e+00 1.91232e-04 DD step 246759999 load imb.: force 19.5% Step Time Lambda 246760000 4935200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32863e+03 1.19326e+04 1.81011e+01 6.93757e+01 -8.90809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47000e+04 -1.49943e+04 -1.23426e+05 3.05762e+04 -9.28502e+04 Temperature Pressure (bar) Constr. rmsd 2.99466e+02 5.58108e+01 1.97200e-04 DD step 246764999 load imb.: force 23.4% Step Time Lambda 246765000 4935300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28127e+03 1.19696e+04 1.77834e+01 5.73952e+01 -8.94863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42323e+04 -1.50659e+04 -1.23458e+05 3.08828e+04 -9.25756e+04 Temperature Pressure (bar) Constr. rmsd 3.02469e+02 -1.98360e+01 2.05826e-04 DD step 246769999 load imb.: force 19.7% Step Time Lambda 246770000 4935400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20925e+03 1.19220e+04 2.39788e+01 6.90534e+01 -8.94066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39647e+04 -1.50175e+04 -1.23165e+05 3.02845e+04 -9.28801e+04 Temperature Pressure (bar) Constr. rmsd 2.96610e+02 9.15352e+00 1.86807e-04 DD step 246774999 load imb.: force 24.8% Step Time Lambda 246775000 4935500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90552e+03 1.19708e+04 3.42609e+01 7.67906e+01 -8.94622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43252e+04 -1.50861e+04 -1.23886e+05 3.04350e+04 -9.34512e+04 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 -2.17266e+01 1.87010e-04 DD step 246779999 load imb.: force 24.4% Step Time Lambda 246780000 4935600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34071e+03 1.17745e+04 1.75916e+01 6.60698e+01 -8.98402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34488e+04 -1.50566e+04 -1.23147e+05 3.09756e+04 -9.21711e+04 Temperature Pressure (bar) Constr. rmsd 3.03378e+02 2.47511e+01 2.01417e-04 DD step 246784999 load imb.: force 25.4% Step Time Lambda 246785000 4935700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91473e+03 1.18124e+04 2.61504e+01 7.76513e+01 -8.90763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37201e+04 -1.49441e+04 -1.22910e+05 3.05771e+04 -9.23326e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 1.82025e+01 1.97023e-04 DD step 246789999 load imb.: force 25.4% Step Time Lambda 246790000 4935800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10153e+03 1.19870e+04 2.53412e+01 5.53847e+01 -8.92696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40797e+04 -1.51686e+04 -1.23349e+05 3.06716e+04 -9.26770e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 -2.65780e+01 1.97065e-04 Writing checkpoint, step 246794685 at Thu Apr 9 18:39:43 2015 DD step 246794999 load imb.: force 28.8% Step Time Lambda 246795000 4935900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12843e+03 1.20749e+04 9.65775e+00 8.79601e+01 -8.92546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44893e+04 -1.52139e+04 -1.23657e+05 3.06734e+04 -9.29835e+04 Temperature Pressure (bar) Constr. rmsd 3.00418e+02 6.62033e+01 1.98083e-04 DD step 246799999 load imb.: force 22.4% Step Time Lambda 246800000 4936000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00887e+03 1.20361e+04 2.17882e+01 4.61486e+01 -8.91923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43478e+04 -1.51045e+04 -1.23532e+05 3.09161e+04 -9.26155e+04 Temperature Pressure (bar) Constr. rmsd 3.02795e+02 -6.07407e+01 1.96009e-04 DD step 246804999 load imb.: force 22.6% Step Time Lambda 246805000 4936100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08821e+03 1.16922e+04 1.41592e+01 3.89657e+01 -8.95093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36028e+04 -1.49614e+04 -1.23240e+05 3.02122e+04 -9.30278e+04 Temperature Pressure (bar) Constr. rmsd 2.95902e+02 -7.33639e+01 1.92010e-04 DD step 246809999 load imb.: force 18.8% Step Time Lambda 246810000 4936200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99867e+03 1.18552e+04 7.89156e+00 5.96144e+01 -8.94341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38976e+04 -1.50957e+04 -1.23506e+05 3.05898e+04 -9.29163e+04 Temperature Pressure (bar) Constr. rmsd 2.99600e+02 4.61856e+01 1.96209e-04 DD step 246814999 load imb.: force 23.7% Step Time Lambda 246815000 4936300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12640e+03 1.19400e+04 2.02161e+01 5.94218e+01 -8.93969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41865e+04 -1.50990e+04 -1.23536e+05 3.03754e+04 -9.31610e+04 Temperature Pressure (bar) Constr. rmsd 2.97500e+02 7.36690e+01 1.93332e-04 DD step 246819999 load imb.: force 23.1% Step Time Lambda 246820000 4936400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98248e+03 1.18880e+04 1.14138e+01 4.58223e+01 -8.98405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36446e+04 -1.49097e+04 -1.23467e+05 3.06919e+04 -9.27752e+04 Temperature Pressure (bar) Constr. rmsd 3.00600e+02 3.97239e+00 1.89019e-04 DD step 246824999 load imb.: force 26.7% Step Time Lambda 246825000 4936500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12482e+03 1.18184e+04 1.14371e+01 6.63563e+01 -8.96604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36059e+04 -1.50537e+04 -1.23299e+05 3.05478e+04 -9.27512e+04 Temperature Pressure (bar) Constr. rmsd 2.99189e+02 -1.59909e+01 1.89752e-04 DD step 246829999 load imb.: force 22.6% Step Time Lambda 246830000 4936600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91683e+03 1.19279e+04 1.44380e+01 5.54034e+01 -8.92895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37694e+04 -1.49306e+04 -1.23075e+05 3.06147e+04 -9.24602e+04 Temperature Pressure (bar) Constr. rmsd 2.99843e+02 -7.36867e+00 1.91139e-04 DD step 246834999 load imb.: force 27.1% Step Time Lambda 246835000 4936700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03145e+03 1.19752e+04 1.35828e+01 6.17749e+01 -8.84086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37751e+04 -1.50035e+04 -1.22105e+05 3.03579e+04 -9.17473e+04 Temperature Pressure (bar) Constr. rmsd 2.97329e+02 -1.09613e+02 1.98107e-04 DD step 246839999 load imb.: force 25.6% Step Time Lambda 246840000 4936800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00308e+03 1.18711e+04 1.81872e+01 5.15682e+01 -8.91256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37824e+04 -1.49965e+04 -1.22961e+05 3.07257e+04 -9.22349e+04 Temperature Pressure (bar) Constr. rmsd 3.00931e+02 -6.13611e+01 2.00016e-04 DD step 246844999 load imb.: force 20.7% Step Time Lambda 246845000 4936900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95587e+03 1.19229e+04 2.00194e+01 4.70248e+01 -8.98127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41427e+04 -1.50219e+04 -1.24032e+05 3.04439e+04 -9.35876e+04 Temperature Pressure (bar) Constr. rmsd 2.98171e+02 -7.42666e+01 1.97506e-04 DD step 246849999 load imb.: force 27.2% Step Time Lambda 246850000 4937000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95980e+03 1.17224e+04 1.11506e+01 5.62691e+01 -8.94394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33971e+04 -1.48883e+04 -1.22975e+05 3.11763e+04 -9.17989e+04 Temperature Pressure (bar) Constr. rmsd 3.05344e+02 4.96145e+00 1.97745e-04 DD step 246854999 load imb.: force 22.9% Step Time Lambda 246855000 4937100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16272e+03 1.19358e+04 1.33783e+01 8.81778e+01 -8.94428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40014e+04 -1.51276e+04 -1.23372e+05 3.05860e+04 -9.27857e+04 Temperature Pressure (bar) Constr. rmsd 2.99563e+02 4.18220e+01 2.01052e-04 DD step 246859999 load imb.: force 23.8% Step Time Lambda 246860000 4937200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12514e+03 1.19099e+04 1.74165e+01 6.60877e+01 -8.90086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41743e+04 -1.51722e+04 -1.23237e+05 3.06683e+04 -9.25683e+04 Temperature Pressure (bar) Constr. rmsd 3.00369e+02 7.35737e+01 1.96942e-04 DD step 246864999 load imb.: force 20.9% Step Time Lambda 246865000 4937300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02398e+03 1.19845e+04 1.62492e+01 6.70753e+01 -8.94428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42869e+04 -1.51095e+04 -1.23747e+05 3.04614e+04 -9.32860e+04 Temperature Pressure (bar) Constr. rmsd 2.98342e+02 1.74701e+01 1.91078e-04 DD step 246869999 load imb.: force 26.6% Step Time Lambda 246870000 4937400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00857e+03 1.17848e+04 1.45394e+01 5.97936e+01 -8.92707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32381e+04 -1.49332e+04 -1.22574e+05 3.05687e+04 -9.20056e+04 Temperature Pressure (bar) Constr. rmsd 2.99393e+02 -1.35178e+02 1.91930e-04 DD step 246874999 load imb.: force 20.7% Step Time Lambda 246875000 4937500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13385e+03 1.18786e+04 1.43740e+01 6.25524e+01 -8.88255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42940e+04 -1.52545e+04 -1.23285e+05 3.05160e+04 -9.27687e+04 Temperature Pressure (bar) Constr. rmsd 2.98877e+02 6.66368e+01 1.91916e-04 DD step 246879999 load imb.: force 21.3% Step Time Lambda 246880000 4937600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00647e+03 1.19144e+04 8.00544e+00 6.43702e+01 -8.96681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38795e+04 -1.49525e+04 -1.23507e+05 3.05507e+04 -9.29562e+04 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 -1.48149e+02 1.89553e-04 DD step 246884999 load imb.: force 22.1% Step Time Lambda 246885000 4937700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00938e+03 1.17249e+04 1.80509e+01 5.50240e+01 -8.93746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40828e+04 -1.50284e+04 -1.23679e+05 3.05466e+04 -9.31319e+04 Temperature Pressure (bar) Constr. rmsd 2.99177e+02 6.84103e+01 1.89748e-04 DD step 246889999 load imb.: force 26.6% Step Time Lambda 246890000 4937800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96045e+03 1.20093e+04 1.89837e+01 6.45458e+01 -8.88219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34369e+04 -1.49115e+04 -1.22117e+05 3.05522e+04 -9.15648e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 -6.27254e+00 2.08602e-04 DD step 246894999 load imb.: force 21.1% Step Time Lambda 246895000 4937900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17221e+03 1.19489e+04 1.33647e+01 5.76294e+01 -8.94415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35479e+04 -1.50732e+04 -1.22870e+05 3.04952e+04 -9.23753e+04 Temperature Pressure (bar) Constr. rmsd 2.98673e+02 -5.30145e+01 1.99742e-04 DD step 246899999 load imb.: force 21.3% Step Time Lambda 246900000 4938000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96828e+03 1.20257e+04 1.11395e+01 5.02245e+01 -8.90080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38928e+04 -1.50208e+04 -1.22866e+05 3.04127e+04 -9.24535e+04 Temperature Pressure (bar) Constr. rmsd 2.97866e+02 7.33446e+01 2.00256e-04 DD step 246904999 load imb.: force 22.4% Step Time Lambda 246905000 4938100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08314e+03 1.19636e+04 1.93030e+01 3.37313e+01 -8.88623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44968e+04 -1.50768e+04 -1.23336e+05 3.05085e+04 -9.28277e+04 Temperature Pressure (bar) Constr. rmsd 2.98804e+02 3.73362e-01 2.00562e-04 DD step 246909999 load imb.: force 26.8% Step Time Lambda 246910000 4938200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03811e+03 1.19041e+04 1.12481e+01 6.40145e+01 -8.93504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34435e+04 -1.49957e+04 -1.22772e+05 3.10459e+04 -9.17262e+04 Temperature Pressure (bar) Constr. rmsd 3.04067e+02 -1.50434e+01 1.97984e-04 DD step 246914999 load imb.: force 19.6% Step Time Lambda 246915000 4938300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84439e+03 1.16418e+04 1.49608e+01 7.42475e+01 -8.91654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40392e+04 -1.48693e+04 -1.23499e+05 3.09171e+04 -9.25815e+04 Temperature Pressure (bar) Constr. rmsd 3.02805e+02 2.85639e+01 2.01930e-04 DD step 246919999 load imb.: force 21.9% Step Time Lambda 246920000 4938400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07544e+03 1.17101e+04 1.84543e+01 7.89522e+01 -8.92409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41576e+04 -1.50266e+04 -1.23542e+05 3.02917e+04 -9.32505e+04 Temperature Pressure (bar) Constr. rmsd 2.96680e+02 -9.03793e+00 1.86630e-04 DD step 246924999 load imb.: force 21.9% Step Time Lambda 246925000 4938500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09613e+03 1.19630e+04 1.28743e+01 1.02218e+02 -8.91888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40806e+04 -1.48848e+04 -1.22980e+05 3.10593e+04 -9.19207e+04 Temperature Pressure (bar) Constr. rmsd 3.04198e+02 9.52317e+01 1.94839e-04 DD step 246929999 load imb.: force 28.1% Step Time Lambda 246930000 4938600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93659e+03 1.17987e+04 1.61652e+01 5.95732e+01 -8.95378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39120e+04 -1.49704e+04 -1.23609e+05 3.09664e+04 -9.26428e+04 Temperature Pressure (bar) Constr. rmsd 3.03288e+02 8.22184e+01 1.91696e-04 DD step 246934999 load imb.: force 20.3% Step Time Lambda 246935000 4938700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04057e+03 1.18440e+04 1.41068e+01 6.49281e+01 -8.91205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39914e+04 -1.50853e+04 -1.23234e+05 3.04310e+04 -9.28025e+04 Temperature Pressure (bar) Constr. rmsd 2.98045e+02 1.03153e+02 1.97859e-04 DD step 246939999 load imb.: force 22.1% Step Time Lambda 246940000 4938800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04208e+03 1.20561e+04 1.99014e+01 8.44893e+01 -8.88129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39883e+04 -1.50927e+04 -1.22691e+05 3.08863e+04 -9.18050e+04 Temperature Pressure (bar) Constr. rmsd 3.02504e+02 -4.83488e+01 2.01346e-04 DD step 246944999 load imb.: force 21.7% Step Time Lambda 246945000 4938900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06038e+03 1.19109e+04 1.34134e+01 7.63321e+01 -8.87070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36642e+04 -1.48773e+04 -1.22188e+05 3.07032e+04 -9.14843e+04 Temperature Pressure (bar) Constr. rmsd 3.00711e+02 -3.37809e+01 1.97116e-04 DD step 246949999 load imb.: force 21.9% Step Time Lambda 246950000 4939000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97633e+03 1.20872e+04 1.25054e+01 5.38762e+01 -8.90921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40802e+04 -1.48963e+04 -1.22939e+05 3.01252e+04 -9.28135e+04 Temperature Pressure (bar) Constr. rmsd 2.95049e+02 6.69854e+01 1.98182e-04 DD step 246954999 load imb.: force 23.5% Step Time Lambda 246955000 4939100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02082e+03 1.20742e+04 1.00249e+01 7.16685e+01 -8.86691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36985e+04 -1.50539e+04 -1.22245e+05 3.07459e+04 -9.14988e+04 Temperature Pressure (bar) Constr. rmsd 3.01129e+02 -6.30597e+01 1.93394e-04 DD step 246959999 load imb.: force 23.1% Step Time Lambda 246960000 4939200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00424e+03 1.18259e+04 2.02550e+01 6.78846e+01 -8.91401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38822e+04 -1.49249e+04 -1.23029e+05 3.07593e+04 -9.22697e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 -1.17375e+02 1.91305e-04 DD step 246964999 load imb.: force 20.2% Step Time Lambda 246965000 4939300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89322e+03 1.20237e+04 3.44070e+01 6.64797e+01 -8.85935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41352e+04 -1.50870e+04 -1.22798e+05 3.04526e+04 -9.23455e+04 Temperature Pressure (bar) Constr. rmsd 2.98256e+02 -7.10276e+01 2.00735e-04 DD step 246969999 load imb.: force 27.5% Step Time Lambda 246970000 4939400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00111e+03 1.17335e+04 1.75418e+01 6.01524e+01 -8.88294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35959e+04 -1.50152e+04 -1.22628e+05 3.03352e+04 -9.22929e+04 Temperature Pressure (bar) Constr. rmsd 2.97107e+02 7.83634e+01 1.97857e-04 DD step 246974999 load imb.: force 27.0% Step Time Lambda 246975000 4939500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01676e+03 1.18710e+04 1.20295e+01 6.98977e+01 -8.92934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38463e+04 -1.50475e+04 -1.23217e+05 3.09555e+04 -9.22620e+04 Temperature Pressure (bar) Constr. rmsd 3.03181e+02 -6.96233e+01 2.00082e-04 DD step 246979999 load imb.: force 24.1% Step Time Lambda 246980000 4939600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03210e+03 1.17244e+04 1.14945e+01 5.62886e+01 -8.99489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32019e+04 -1.49964e+04 -1.23323e+05 3.06087e+04 -9.27142e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 -9.69401e+01 2.20774e-04 DD step 246984999 load imb.: force 21.8% Step Time Lambda 246985000 4939700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07873e+03 1.18554e+04 1.04419e+01 4.89891e+01 -8.93531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38094e+04 -1.50275e+04 -1.23196e+05 3.02755e+04 -9.29210e+04 Temperature Pressure (bar) Constr. rmsd 2.96521e+02 9.45175e+01 1.89023e-04 DD step 246989999 load imb.: force 21.8% Step Time Lambda 246990000 4939800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08419e+03 1.18455e+04 1.81749e+01 7.45358e+01 -8.91589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37023e+04 -1.49539e+04 -1.22793e+05 3.05796e+04 -9.22130e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 -3.94926e+01 1.98443e-04 DD step 246994999 load imb.: force 19.5% Step Time Lambda 246995000 4939900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07424e+03 1.21003e+04 2.22022e+01 5.18527e+01 -8.93336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47573e+04 -1.51386e+04 -1.23981e+05 3.02696e+04 -9.37113e+04 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 -4.90994e+01 1.88206e-04 DD step 246999999 load imb.: force 25.4% Step Time Lambda 247000000 4940000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90919e+03 1.17844e+04 2.17608e+01 4.69267e+01 -8.92568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33916e+04 -1.49728e+04 -1.22859e+05 3.07495e+04 -9.21094e+04 Temperature Pressure (bar) Constr. rmsd 3.01164e+02 -8.22267e+01 1.93521e-04 DD step 247004999 load imb.: force 22.3% Step Time Lambda 247005000 4940100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27114e+03 1.18095e+04 1.37034e+01 6.79504e+01 -8.86613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45973e+04 -1.51505e+04 -1.23247e+05 3.06685e+04 -9.25783e+04 Temperature Pressure (bar) Constr. rmsd 3.00370e+02 1.37490e+01 1.97464e-04 DD step 247009999 load imb.: force 23.2% Step Time Lambda 247010000 4940200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01992e+03 1.17721e+04 1.03213e+01 5.44832e+01 -8.93426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39855e+04 -1.50197e+04 -1.23491e+05 3.08090e+04 -9.26820e+04 Temperature Pressure (bar) Constr. rmsd 3.01746e+02 7.80041e+00 1.98370e-04 DD step 247014999 load imb.: force 20.2% Step Time Lambda 247015000 4940300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07192e+03 1.21355e+04 1.55242e+01 6.48168e+01 -8.92604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46990e+04 -1.51511e+04 -1.23823e+05 3.09612e+04 -9.28615e+04 Temperature Pressure (bar) Constr. rmsd 3.03237e+02 2.33187e+01 2.04693e-04 DD step 247019999 load imb.: force 23.6% Step Time Lambda 247020000 4940400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00216e+03 1.20540e+04 1.00092e+01 6.00303e+01 -8.85288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45658e+04 -1.51229e+04 -1.23091e+05 3.05229e+04 -9.25684e+04 Temperature Pressure (bar) Constr. rmsd 2.98945e+02 -1.93831e+01 1.95680e-04 DD step 247024999 load imb.: force 20.2% Step Time Lambda 247025000 4940500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11934e+03 1.21280e+04 1.85581e+01 6.20850e+01 -8.93192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44173e+04 -1.50905e+04 -1.23499e+05 3.08932e+04 -9.26058e+04 Temperature Pressure (bar) Constr. rmsd 3.02571e+02 -8.12810e+01 1.96027e-04 DD step 247029999 load imb.: force 23.4% Step Time Lambda 247030000 4940600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10929e+03 1.18118e+04 1.77115e+01 6.01575e+01 -8.94021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38566e+04 -1.50170e+04 -1.23277e+05 3.10021e+04 -9.22745e+04 Temperature Pressure (bar) Constr. rmsd 3.03638e+02 1.83414e+01 1.91925e-04 DD step 247034999 load imb.: force 24.6% Step Time Lambda 247035000 4940700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99248e+03 1.21564e+04 2.38392e+01 5.49061e+01 -8.92221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45756e+04 -1.52201e+04 -1.23790e+05 3.04242e+04 -9.33659e+04 Temperature Pressure (bar) Constr. rmsd 2.97978e+02 3.59420e+00 1.95847e-04 DD step 247039999 load imb.: force 26.1% Step Time Lambda 247040000 4940800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17755e+03 1.17154e+04 2.93041e+01 6.94926e+01 -8.93543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31592e+04 -1.49646e+04 -1.22486e+05 3.07120e+04 -9.17743e+04 Temperature Pressure (bar) Constr. rmsd 3.00796e+02 1.01135e+01 2.02374e-04 DD step 247044999 load imb.: force 21.5% Step Time Lambda 247045000 4940900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86926e+03 1.20126e+04 2.25000e+01 3.49111e+01 -8.99039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35961e+04 -1.49881e+04 -1.23549e+05 3.05604e+04 -9.29885e+04 Temperature Pressure (bar) Constr. rmsd 2.99312e+02 5.77760e+01 1.96316e-04 DD step 247049999 load imb.: force 21.4% Step Time Lambda 247050000 4941000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23164e+03 1.18315e+04 1.64893e+01 3.58351e+01 -8.95029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35652e+04 -1.49793e+04 -1.22932e+05 3.07424e+04 -9.21897e+04 Temperature Pressure (bar) Constr. rmsd 3.01094e+02 -5.54194e+01 2.10592e-04 DD step 247054999 load imb.: force 22.9% Step Time Lambda 247055000 4941100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09289e+03 1.18388e+04 1.83036e+01 6.52694e+01 -8.92411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38778e+04 -1.49100e+04 -1.23014e+05 3.10687e+04 -9.19451e+04 Temperature Pressure (bar) Constr. rmsd 3.04290e+02 5.29816e+01 1.99706e-04 DD step 247059999 load imb.: force 22.0% Step Time Lambda 247060000 4941200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21791e+03 1.19299e+04 3.49067e+01 4.91722e+01 -8.94433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41132e+04 -1.50464e+04 -1.23371e+05 3.11275e+04 -9.22434e+04 Temperature Pressure (bar) Constr. rmsd 3.04867e+02 6.69394e+01 2.10454e-04 DD step 247064999 load imb.: force 19.8% Step Time Lambda 247065000 4941300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12351e+03 1.18599e+04 1.57125e+01 6.08520e+01 -8.93022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38475e+04 -1.49523e+04 -1.23042e+05 3.11158e+04 -9.19263e+04 Temperature Pressure (bar) Constr. rmsd 3.04751e+02 2.48147e+01 2.03793e-04 DD step 247069999 load imb.: force 22.3% Step Time Lambda 247070000 4941400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06489e+03 1.18273e+04 4.47798e+01 3.44548e+01 -8.89712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40622e+04 -1.49932e+04 -1.23055e+05 3.06630e+04 -9.23922e+04 Temperature Pressure (bar) Constr. rmsd 3.00317e+02 1.19914e+02 2.05423e-04 DD step 247074999 load imb.: force 23.9% Step Time Lambda 247075000 4941500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83088e+03 1.17991e+04 3.07561e+01 4.00132e+01 -8.95069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36781e+04 -1.47905e+04 -1.23275e+05 3.03098e+04 -9.29648e+04 Temperature Pressure (bar) Constr. rmsd 2.96858e+02 -1.13697e+01 2.03205e-04 DD step 247079999 load imb.: force 23.9% Step Time Lambda 247080000 4941600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96980e+03 1.19199e+04 2.54044e+01 5.08335e+01 -8.97647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42681e+04 -1.48787e+04 -1.23946e+05 3.11371e+04 -9.28084e+04 Temperature Pressure (bar) Constr. rmsd 3.04960e+02 6.11351e+01 2.16799e-04 DD step 247084999 load imb.: force 21.4% Step Time Lambda 247085000 4941700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16823e+03 1.18401e+04 3.74720e+01 4.99016e+01 -8.97127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41934e+04 -1.51573e+04 -1.23968e+05 3.07273e+04 -9.32404e+04 Temperature Pressure (bar) Constr. rmsd 3.00947e+02 1.38947e+02 1.88849e-04 DD step 247089999 load imb.: force 22.6% Step Time Lambda 247090000 4941800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15367e+03 1.20459e+04 1.80885e+01 4.21377e+01 -8.91333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42601e+04 -1.51279e+04 -1.23261e+05 3.08337e+04 -9.24278e+04 Temperature Pressure (bar) Constr. rmsd 3.01988e+02 5.29126e+01 1.87131e-04 DD step 247094999 load imb.: force 25.4% Step Time Lambda 247095000 4941900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97820e+03 1.19269e+04 1.06608e+01 6.86443e+01 -8.92038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41407e+04 -1.50038e+04 -1.23364e+05 3.06222e+04 -9.27417e+04 Temperature Pressure (bar) Constr. rmsd 2.99917e+02 -5.12946e+01 1.94871e-04 DD step 247099999 load imb.: force 23.6% Step Time Lambda 247100000 4942000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95681e+03 1.18948e+04 2.22258e+01 5.40741e+01 -8.92821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36171e+04 -1.49443e+04 -1.22916e+05 3.09178e+04 -9.19978e+04 Temperature Pressure (bar) Constr. rmsd 3.02812e+02 -9.76593e+00 2.01635e-04 DD step 247104999 load imb.: force 19.4% Step Time Lambda 247105000 4942100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18514e+03 1.20822e+04 2.34124e+01 7.85705e+01 -8.96394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41684e+04 -1.51121e+04 -1.23551e+05 3.07477e+04 -9.28029e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 -8.46252e+01 2.27011e-04 DD step 247109999 load imb.: force 24.9% Step Time Lambda 247110000 4942200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16592e+03 1.19220e+04 3.92996e+01 6.25641e+01 -9.00470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34035e+04 -1.50813e+04 -1.23342e+05 3.01844e+04 -9.31576e+04 Temperature Pressure (bar) Constr. rmsd 2.95630e+02 -5.58394e+01 1.95244e-04 DD step 247114999 load imb.: force 20.8% Step Time Lambda 247115000 4942300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06586e+03 1.18893e+04 1.63410e+01 6.96420e+01 -8.94424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35526e+04 -1.49643e+04 -1.22918e+05 3.06751e+04 -9.22431e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 -5.89960e+01 1.98277e-04 DD step 247119999 load imb.: force 22.9% Step Time Lambda 247120000 4942400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10743e+03 1.18747e+04 1.80708e+01 4.61083e+01 -8.91924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43796e+04 -1.51013e+04 -1.23627e+05 3.07370e+04 -9.28898e+04 Temperature Pressure (bar) Constr. rmsd 3.01042e+02 -9.13085e+00 1.92502e-04 DD step 247124999 load imb.: force 22.8% Step Time Lambda 247125000 4942500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16352e+03 1.18604e+04 2.29313e+01 6.84284e+01 -8.91479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43625e+04 -1.50540e+04 -1.23449e+05 3.03834e+04 -9.30656e+04 Temperature Pressure (bar) Constr. rmsd 2.97578e+02 4.77562e+01 1.93304e-04 DD step 247129999 load imb.: force 24.1% Step Time Lambda 247130000 4942600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04421e+03 1.18002e+04 1.05695e+01 4.01522e+01 -8.92935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43408e+04 -1.49899e+04 -1.23729e+05 3.08308e+04 -9.28982e+04 Temperature Pressure (bar) Constr. rmsd 3.01960e+02 -3.49977e+01 1.93649e-04 DD step 247134999 load imb.: force 21.0% Step Time Lambda 247135000 4942700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97693e+03 1.20765e+04 4.95787e+00 6.43717e+01 -8.94955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38134e+04 -1.50465e+04 -1.23233e+05 3.08993e+04 -9.23334e+04 Temperature Pressure (bar) Constr. rmsd 3.02631e+02 -2.67430e+01 1.90444e-04 DD step 247139999 load imb.: force 25.2% Step Time Lambda 247140000 4942800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82829e+03 1.18936e+04 2.65066e+01 4.18467e+01 -8.90280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39000e+04 -1.50027e+04 -1.23140e+05 3.06046e+04 -9.25359e+04 Temperature Pressure (bar) Constr. rmsd 2.99745e+02 -1.37235e+01 1.94103e-04 DD step 247144999 load imb.: force 22.5% Step Time Lambda 247145000 4942900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86738e+03 1.18330e+04 2.07119e+01 7.23440e+01 -8.94900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37494e+04 -1.48451e+04 -1.23291e+05 3.07353e+04 -9.25558e+04 Temperature Pressure (bar) Constr. rmsd 3.01025e+02 5.97248e+01 1.98394e-04 DD step 247149999 load imb.: force 20.6% Step Time Lambda 247150000 4943000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08478e+03 1.16631e+04 2.55936e+01 6.82082e+01 -8.95634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32852e+04 -1.49370e+04 -1.22944e+05 3.10049e+04 -9.19390e+04 Temperature Pressure (bar) Constr. rmsd 3.03665e+02 -1.99306e+00 1.93072e-04 DD step 247154999 load imb.: force 24.1% Step Time Lambda 247155000 4943100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06311e+03 1.19610e+04 1.65830e+01 6.96205e+01 -8.89601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41711e+04 -1.48678e+04 -1.22889e+05 3.05790e+04 -9.23096e+04 Temperature Pressure (bar) Constr. rmsd 2.99494e+02 -4.08979e+01 1.87138e-04 DD step 247159999 load imb.: force 23.0% Step Time Lambda 247160000 4943200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84901e+03 1.19253e+04 2.85548e+01 5.03764e+01 -8.91844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35309e+04 -1.49586e+04 -1.22821e+05 3.08117e+04 -9.20090e+04 Temperature Pressure (bar) Constr. rmsd 3.01773e+02 3.57653e+01 2.00340e-04 DD step 247164999 load imb.: force 19.8% Step Time Lambda 247165000 4943300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11971e+03 1.18872e+04 1.36000e+01 6.05513e+01 -8.95653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40478e+04 -1.50712e+04 -1.23603e+05 3.05448e+04 -9.30585e+04 Temperature Pressure (bar) Constr. rmsd 2.99159e+02 8.66629e+01 1.92666e-04 DD step 247169999 load imb.: force 25.6% Step Time Lambda 247170000 4943400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97049e+03 1.20237e+04 6.55142e+00 5.66111e+01 -8.93856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41889e+04 -1.50331e+04 -1.23550e+05 3.04966e+04 -9.30536e+04 Temperature Pressure (bar) Constr. rmsd 2.98687e+02 2.24781e+01 1.98992e-04 DD step 247174999 load imb.: force 21.7% Step Time Lambda 247175000 4943500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98249e+03 1.16968e+04 8.27819e+00 6.15727e+01 -8.90630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34867e+04 -1.49443e+04 -1.22745e+05 3.08914e+04 -9.18535e+04 Temperature Pressure (bar) Constr. rmsd 3.02554e+02 -1.44324e+02 1.98610e-04 DD step 247179999 load imb.: force 20.3% Step Time Lambda 247180000 4943600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16080e+03 1.20302e+04 1.38552e+01 6.16096e+01 -8.95669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35210e+04 -1.51022e+04 -1.22924e+05 3.08899e+04 -9.20338e+04 Temperature Pressure (bar) Constr. rmsd 3.02539e+02 2.78853e+01 2.02598e-04 DD step 247184999 load imb.: force 25.2% Step Time Lambda 247185000 4943700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22858e+03 1.17103e+04 2.04518e+01 4.14661e+01 -8.88888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38162e+04 -1.50768e+04 -1.22781e+05 3.08598e+04 -9.19212e+04 Temperature Pressure (bar) Constr. rmsd 3.02244e+02 7.69573e+01 2.08110e-04 DD step 247189999 load imb.: force 20.7% Step Time Lambda 247190000 4943800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16256e+03 1.19343e+04 3.90131e+00 7.15311e+01 -8.96698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32786e+04 -1.50929e+04 -1.22869e+05 3.08834e+04 -9.19856e+04 Temperature Pressure (bar) Constr. rmsd 3.02476e+02 -1.38159e+02 2.10839e-04 DD step 247194999 load imb.: force 21.6% Step Time Lambda 247195000 4943900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24509e+03 1.19258e+04 2.08954e+01 6.56205e+01 -8.98605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35706e+04 -1.50651e+04 -1.23239e+05 3.05217e+04 -9.27172e+04 Temperature Pressure (bar) Constr. rmsd 2.98933e+02 -6.07981e+01 1.90004e-04 DD step 247199999 load imb.: force 22.5% Step Time Lambda 247200000 4944000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14172e+03 1.18737e+04 1.72866e+01 7.76432e+01 -8.90669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41019e+04 -1.49790e+04 -1.23037e+05 3.06580e+04 -9.23794e+04 Temperature Pressure (bar) Constr. rmsd 3.00268e+02 -5.32155e+00 1.89846e-04 DD step 247204999 load imb.: force 20.2% Step Time Lambda 247205000 4944100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01444e+03 1.19679e+04 3.53296e+01 5.87946e+01 -8.93404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38630e+04 -1.49378e+04 -1.23065e+05 3.09399e+04 -9.21249e+04 Temperature Pressure (bar) Constr. rmsd 3.03028e+02 -1.19057e+02 1.86265e-04 DD step 247209999 load imb.: force 21.2% Step Time Lambda 247210000 4944200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06711e+03 1.20495e+04 1.83381e+01 7.59237e+01 -8.92483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47710e+04 -1.51576e+04 -1.23966e+05 3.04616e+04 -9.35044e+04 Temperature Pressure (bar) Constr. rmsd 2.98344e+02 7.85234e+01 1.94969e-04 DD step 247214999 load imb.: force 25.1% Step Time Lambda 247215000 4944300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87841e+03 1.16861e+04 1.30305e+01 8.51882e+01 -8.89745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35450e+04 -1.48713e+04 -1.22728e+05 3.07478e+04 -9.19802e+04 Temperature Pressure (bar) Constr. rmsd 3.01148e+02 1.13085e+01 1.96984e-04 DD step 247219999 load imb.: force 22.9% Step Time Lambda 247220000 4944400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03624e+03 1.20542e+04 2.95027e+01 6.14705e+01 -8.96946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45150e+04 -1.50331e+04 -1.24061e+05 3.07904e+04 -9.32709e+04 Temperature Pressure (bar) Constr. rmsd 3.01564e+02 -1.14958e+01 2.02656e-04 DD step 247224999 load imb.: force 21.4% Step Time Lambda 247225000 4944500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26550e+03 1.19361e+04 2.55546e+01 6.97988e+01 -8.92121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37366e+04 -1.50808e+04 -1.22733e+05 3.04856e+04 -9.22470e+04 Temperature Pressure (bar) Constr. rmsd 2.98579e+02 1.01962e+01 1.97941e-04 DD step 247229999 load imb.: force 25.7% Step Time Lambda 247230000 4944600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01787e+03 1.19303e+04 2.40853e+01 6.68910e+01 -8.88545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40294e+04 -1.49870e+04 -1.22832e+05 3.02722e+04 -9.25596e+04 Temperature Pressure (bar) Constr. rmsd 2.96489e+02 1.15180e+02 1.82957e-04 DD step 247234999 load imb.: force 23.7% Step Time Lambda 247235000 4944700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19207e+03 1.19547e+04 2.97952e+01 6.79104e+01 -8.92353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36614e+04 -1.50966e+04 -1.22749e+05 3.11066e+04 -9.16423e+04 Temperature Pressure (bar) Constr. rmsd 3.04661e+02 -6.47458e-01 2.05311e-04 DD step 247239999 load imb.: force 22.9% Step Time Lambda 247240000 4944800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10124e+03 1.16895e+04 2.20223e+01 5.42126e+01 -8.85268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38546e+04 -1.49748e+04 -1.22489e+05 3.05819e+04 -9.19072e+04 Temperature Pressure (bar) Constr. rmsd 2.99523e+02 8.92886e+01 1.93595e-04 DD step 247244999 load imb.: force 23.2% Step Time Lambda 247245000 4944900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04034e+03 1.18851e+04 1.29909e+01 5.17830e+01 -8.90776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43522e+04 -1.50441e+04 -1.23484e+05 3.03784e+04 -9.31053e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 6.32230e+01 2.00798e-04 DD step 247249999 load imb.: force 24.1% Step Time Lambda 247250000 4945000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96156e+03 1.20371e+04 2.19489e+01 6.26969e+01 -8.92758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39933e+04 -1.50958e+04 -1.23282e+05 3.01875e+04 -9.30942e+04 Temperature Pressure (bar) Constr. rmsd 2.95659e+02 -5.19174e+01 1.93524e-04 DD step 247254999 load imb.: force 28.7% Step Time Lambda 247255000 4945100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28493e+03 1.19571e+04 1.91331e+01 5.04896e+01 -8.97640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40808e+04 -1.52108e+04 -1.23744e+05 3.14055e+04 -9.23385e+04 Temperature Pressure (bar) Constr. rmsd 3.07589e+02 1.82365e+01 1.94741e-04 Writing checkpoint, step 247259655 at Thu Apr 9 18:54:43 2015 DD step 247259999 load imb.: force 21.5% Step Time Lambda 247260000 4945200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21555e+03 1.19769e+04 2.46126e+01 5.66897e+01 -8.93933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39808e+04 -1.49721e+04 -1.23072e+05 3.06474e+04 -9.24250e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 -4.78953e+01 1.97808e-04 DD step 247264999 load imb.: force 21.6% Step Time Lambda 247265000 4945300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86395e+03 1.18873e+04 1.84217e+01 4.64257e+01 -8.95211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36257e+04 -1.48481e+04 -1.23179e+05 3.07779e+04 -9.24010e+04 Temperature Pressure (bar) Constr. rmsd 3.01442e+02 -4.56079e+01 1.92331e-04 DD step 247269999 load imb.: force 24.5% Step Time Lambda 247270000 4945400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07843e+03 1.19109e+04 1.34624e+01 4.82167e+01 -8.94075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.50534e+04 -1.23356e+05 3.09480e+04 -9.24076e+04 Temperature Pressure (bar) Constr. rmsd 3.03108e+02 8.56798e+01 2.00841e-04 DD step 247274999 load imb.: force 24.1% Step Time Lambda 247275000 4945500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96015e+03 1.18536e+04 2.23255e+01 5.64559e+01 -8.97015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38755e+04 -1.50284e+04 -1.23713e+05 3.05422e+04 -9.31707e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 2.48109e+01 1.93875e-04 DD step 247279999 load imb.: force 24.2% Step Time Lambda 247280000 4945600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15574e+03 1.20058e+04 1.56258e+01 6.50556e+01 -8.94433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39684e+04 -1.51338e+04 -1.23303e+05 3.03075e+04 -9.29958e+04 Temperature Pressure (bar) Constr. rmsd 2.96835e+02 4.07899e+01 1.89254e-04 DD step 247284999 load imb.: force 22.3% Step Time Lambda 247285000 4945700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09168e+03 1.20449e+04 1.90676e+01 5.67889e+01 -8.97051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41798e+04 -1.50948e+04 -1.23767e+05 3.01265e+04 -9.36408e+04 Temperature Pressure (bar) Constr. rmsd 2.95062e+02 -2.00098e+00 1.93566e-04 DD step 247289999 load imb.: force 22.6% Step Time Lambda 247290000 4945800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87062e+03 1.18532e+04 1.02337e+01 6.01429e+01 -8.93094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39823e+04 -1.50072e+04 -1.23505e+05 3.06393e+04 -9.28655e+04 Temperature Pressure (bar) Constr. rmsd 3.00084e+02 6.12794e+01 1.94862e-04 DD step 247294999 load imb.: force 23.7% Step Time Lambda 247295000 4945900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14014e+03 1.19045e+04 1.35023e+01 3.94209e+01 -8.90270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42349e+04 -1.50443e+04 -1.23209e+05 3.05987e+04 -9.26099e+04 Temperature Pressure (bar) Constr. rmsd 2.99687e+02 -2.18333e+01 1.99018e-04 DD step 247299999 load imb.: force 21.0% Step Time Lambda 247300000 4946000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00198e+03 1.19733e+04 1.93456e+01 6.26976e+01 -8.90608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36573e+04 -1.50846e+04 -1.22745e+05 3.07408e+04 -9.20046e+04 Temperature Pressure (bar) Constr. rmsd 3.01079e+02 -5.91383e+01 1.86632e-04 DD step 247304999 load imb.: force 23.2% Step Time Lambda 247305000 4946100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13451e+03 1.19464e+04 2.14749e+01 4.65886e+01 -8.91278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40037e+04 -1.49288e+04 -1.22911e+05 3.06857e+04 -9.22256e+04 Temperature Pressure (bar) Constr. rmsd 3.00539e+02 -2.64066e+01 2.00446e-04 DD step 247309999 load imb.: force 22.4% Step Time Lambda 247310000 4946200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08126e+03 1.16397e+04 1.35608e+01 5.50365e+01 -8.92240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35203e+04 -1.49736e+04 -1.22928e+05 3.05504e+04 -9.23779e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 1.59863e+01 1.93821e-04 DD step 247314999 load imb.: force 26.0% Step Time Lambda 247315000 4946300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10721e+03 1.20793e+04 2.60430e+01 1.00009e+02 -8.93107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41631e+04 -1.52405e+04 -1.23402e+05 3.06026e+04 -9.27991e+04 Temperature Pressure (bar) Constr. rmsd 2.99725e+02 2.83649e+01 1.92384e-04 DD step 247319999 load imb.: force 20.3% Step Time Lambda 247320000 4946400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17175e+03 1.18990e+04 2.64419e+01 6.43114e+01 -8.98520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36071e+04 -1.50146e+04 -1.23312e+05 3.05872e+04 -9.27250e+04 Temperature Pressure (bar) Constr. rmsd 2.99574e+02 2.01644e+01 2.02659e-04 DD step 247324999 load imb.: force 21.7% Step Time Lambda 247325000 4946500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12503e+03 1.20140e+04 9.87718e+00 4.02627e+01 -8.99157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36521e+04 -1.49015e+04 -1.23280e+05 3.05377e+04 -9.27425e+04 Temperature Pressure (bar) Constr. rmsd 2.99089e+02 -9.42694e+01 1.91905e-04 DD step 247329999 load imb.: force 23.2% Step Time Lambda 247330000 4946600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89004e+03 1.19982e+04 1.56235e+01 5.36858e+01 -8.87724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39672e+04 -1.49743e+04 -1.22756e+05 3.10485e+04 -9.17079e+04 Temperature Pressure (bar) Constr. rmsd 3.04092e+02 -1.48340e+02 2.02052e-04 DD step 247334999 load imb.: force 21.1% Step Time Lambda 247335000 4946700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18440e+03 1.19545e+04 3.52905e+01 7.87729e+01 -8.90335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43608e+04 -1.51016e+04 -1.23243e+05 3.07193e+04 -9.25236e+04 Temperature Pressure (bar) Constr. rmsd 3.00868e+02 1.56051e+02 1.87922e-04 DD step 247339999 load imb.: force 23.6% Step Time Lambda 247340000 4946800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91314e+03 1.20841e+04 1.46880e+01 5.36029e+01 -8.92432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46459e+04 -1.50963e+04 -1.23920e+05 3.03975e+04 -9.35223e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 2.12164e+01 1.92966e-04 DD step 247344999 load imb.: force 23.5% Step Time Lambda 247345000 4946900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82573e+03 1.17883e+04 3.17025e+01 4.63976e+01 -8.93226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36547e+04 -1.49548e+04 -1.23240e+05 3.06653e+04 -9.25746e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 4.24636e+01 1.97653e-04 DD step 247349999 load imb.: force 25.3% Step Time Lambda 247350000 4947000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00439e+03 1.18451e+04 1.28276e+01 6.34674e+01 -8.89018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39946e+04 -1.49939e+04 -1.22964e+05 3.10045e+04 -9.19600e+04 Temperature Pressure (bar) Constr. rmsd 3.03661e+02 -4.10485e+01 1.96818e-04 DD step 247354999 load imb.: force 21.3% Step Time Lambda 247355000 4947100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24441e+03 1.20353e+04 1.02967e+01 8.55129e+01 -8.94029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38278e+04 -1.50870e+04 -1.22942e+05 3.05681e+04 -9.23740e+04 Temperature Pressure (bar) Constr. rmsd 2.99387e+02 2.27628e+01 1.92165e-04 DD step 247359999 load imb.: force 21.5% Step Time Lambda 247360000 4947200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19878e+03 1.18826e+04 1.37098e+01 4.80587e+01 -8.90930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37949e+04 -1.49992e+04 -1.22744e+05 3.09016e+04 -9.18423e+04 Temperature Pressure (bar) Constr. rmsd 3.02654e+02 3.74651e+01 1.98154e-04 DD step 247364999 load imb.: force 23.9% Step Time Lambda 247365000 4947300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08423e+03 1.19598e+04 1.43108e+01 6.12185e+01 -8.94531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38586e+04 -1.49935e+04 -1.23186e+05 3.07068e+04 -9.24789e+04 Temperature Pressure (bar) Constr. rmsd 3.00746e+02 -2.07748e+01 1.92833e-04 DD step 247369999 load imb.: force 22.9% Step Time Lambda 247370000 4947400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00463e+03 1.17594e+04 3.29367e+01 6.93534e+01 -8.85095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39748e+04 -1.49301e+04 -1.22548e+05 3.04674e+04 -9.20806e+04 Temperature Pressure (bar) Constr. rmsd 2.98401e+02 -1.03155e+02 2.03044e-04 DD step 247374999 load imb.: force 20.2% Step Time Lambda 247375000 4947500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00143e+03 1.19453e+04 1.43204e+01 5.23293e+01 -8.96335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34303e+04 -1.50198e+04 -1.23070e+05 3.04507e+04 -9.26196e+04 Temperature Pressure (bar) Constr. rmsd 2.98238e+02 2.35392e+01 2.06485e-04 DD step 247379999 load imb.: force 24.3% Step Time Lambda 247380000 4947600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13210e+03 1.22210e+04 1.32674e+01 5.11600e+01 -8.85168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48264e+04 -1.50894e+04 -1.23015e+05 3.05909e+04 -9.24240e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -1.61594e+01 1.99227e-04 DD step 247384999 load imb.: force 22.0% Step Time Lambda 247385000 4947700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05154e+03 1.20472e+04 1.91577e+01 6.42633e+01 -8.93410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35044e+04 -1.50814e+04 -1.22745e+05 3.07274e+04 -9.20172e+04 Temperature Pressure (bar) Constr. rmsd 3.00948e+02 -5.11044e+00 2.03691e-04 DD step 247389999 load imb.: force 23.6% Step Time Lambda 247390000 4947800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19426e+03 1.19391e+04 1.74321e+01 6.68940e+01 -8.88444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37986e+04 -1.51140e+04 -1.22539e+05 3.07486e+04 -9.17908e+04 Temperature Pressure (bar) Constr. rmsd 3.01155e+02 -3.02550e+00 1.93719e-04 DD step 247394999 load imb.: force 22.5% Step Time Lambda 247395000 4947900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95920e+03 1.18440e+04 1.95623e+01 6.20309e+01 -8.92611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36924e+04 -1.49657e+04 -1.23034e+05 3.05619e+04 -9.24726e+04 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 3.59178e+01 1.94357e-04 DD step 247399999 load imb.: force 22.5% Step Time Lambda 247400000 4948000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05737e+03 1.18317e+04 1.29543e+01 8.61589e+01 -8.93657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39168e+04 -1.50501e+04 -1.23345e+05 3.05072e+04 -9.28373e+04 Temperature Pressure (bar) Constr. rmsd 2.98791e+02 1.07193e+02 1.89822e-04 DD step 247404999 load imb.: force 22.1% Step Time Lambda 247405000 4948100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14234e+03 1.17083e+04 2.06853e+01 5.21569e+01 -8.94780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38894e+04 -1.48695e+04 -1.23313e+05 3.07580e+04 -9.25553e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 4.45360e+01 1.87982e-04 DD step 247409999 load imb.: force 23.1% Step Time Lambda 247410000 4948200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08458e+03 1.19675e+04 2.30485e+01 6.49420e+01 -8.93820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40780e+04 -1.50309e+04 -1.23351e+05 3.05870e+04 -9.27638e+04 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 2.17363e+00 1.82906e-04 DD step 247414999 load imb.: force 25.5% Step Time Lambda 247415000 4948300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92418e+03 1.18654e+04 2.11223e+01 6.35665e+01 -8.91198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32491e+04 -1.48846e+04 -1.22379e+05 3.05119e+04 -9.18674e+04 Temperature Pressure (bar) Constr. rmsd 2.98837e+02 -6.88003e+01 1.92286e-04 DD step 247419999 load imb.: force 26.4% Step Time Lambda 247420000 4948400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06056e+03 1.18062e+04 1.08561e+01 8.27187e+01 -8.99367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36677e+04 -1.51253e+04 -1.23769e+05 3.06264e+04 -9.31428e+04 Temperature Pressure (bar) Constr. rmsd 2.99959e+02 4.78821e+00 1.88427e-04 DD step 247424999 load imb.: force 26.7% Step Time Lambda 247425000 4948500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04282e+03 1.20079e+04 1.35340e+01 8.09159e+01 -8.92315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43695e+04 -1.50232e+04 -1.23479e+05 3.08920e+04 -9.25870e+04 Temperature Pressure (bar) Constr. rmsd 3.02559e+02 5.84968e+00 2.06451e-04 DD step 247429999 load imb.: force 22.1% Step Time Lambda 247430000 4948600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19235e+03 1.20860e+04 2.18876e+01 6.31438e+01 -8.98580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42729e+04 -1.51332e+04 -1.23901e+05 3.03156e+04 -9.35851e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 -7.65123e+01 1.86293e-04 DD step 247434999 load imb.: force 22.8% Step Time Lambda 247435000 4948700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12094e+03 1.19251e+04 1.44898e+01 4.29189e+01 -8.91488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40892e+04 -1.49279e+04 -1.23062e+05 3.09704e+04 -9.20921e+04 Temperature Pressure (bar) Constr. rmsd 3.03327e+02 -2.28228e+01 1.85313e-04 DD step 247439999 load imb.: force 19.6% Step Time Lambda 247440000 4948800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00418e+03 1.18507e+04 1.90794e+01 4.31528e+01 -8.90230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40276e+04 -1.51061e+04 -1.23240e+05 3.08691e+04 -9.23705e+04 Temperature Pressure (bar) Constr. rmsd 3.02335e+02 -2.18615e+01 2.01523e-04 DD step 247444999 load imb.: force 24.5% Step Time Lambda 247445000 4948900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17824e+03 1.18627e+04 1.18224e+01 5.03183e+01 -8.97562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35638e+04 -1.50679e+04 -1.23285e+05 3.08025e+04 -9.24824e+04 Temperature Pressure (bar) Constr. rmsd 3.01683e+02 -1.51843e+01 2.13715e-04 DD step 247449999 load imb.: force 23.9% Step Time Lambda 247450000 4949000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32494e+03 1.20279e+04 1.98786e+01 3.50991e+01 -8.97682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38076e+04 -1.50805e+04 -1.23249e+05 3.11407e+04 -9.21078e+04 Temperature Pressure (bar) Constr. rmsd 3.04995e+02 -2.37568e+01 2.04141e-04 DD step 247454999 load imb.: force 26.6% Step Time Lambda 247455000 4949100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07384e+03 1.18792e+04 1.23499e+01 3.97535e+01 -8.95352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38404e+04 -1.49168e+04 -1.23287e+05 3.06858e+04 -9.26015e+04 Temperature Pressure (bar) Constr. rmsd 3.00540e+02 1.38590e+00 1.99907e-04 DD step 247459999 load imb.: force 20.3% Step Time Lambda 247460000 4949200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09013e+03 1.16332e+04 1.07369e+01 5.97462e+01 -8.92891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38667e+04 -1.49182e+04 -1.23280e+05 3.03143e+04 -9.29659e+04 Temperature Pressure (bar) Constr. rmsd 2.96901e+02 -5.86372e+01 1.93629e-04 DD step 247464999 load imb.: force 22.5% Step Time Lambda 247465000 4949300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04003e+03 1.18532e+04 2.12889e+01 6.68347e+01 -8.92559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40504e+04 -1.49208e+04 -1.23246e+05 3.09494e+04 -9.22964e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 1.47250e+00 2.02836e-04 DD step 247469999 load imb.: force 26.6% Step Time Lambda 247470000 4949400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92829e+03 1.19847e+04 1.71588e+01 8.24026e+01 -8.84139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40600e+04 -1.50986e+04 -1.22560e+05 3.09583e+04 -9.16016e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 -2.73134e+01 1.97378e-04 DD step 247474999 load imb.: force 23.5% Step Time Lambda 247475000 4949500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05613e+03 1.20152e+04 1.67946e+01 6.07453e+01 -8.90055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39385e+04 -1.49368e+04 -1.22732e+05 3.10449e+04 -9.16870e+04 Temperature Pressure (bar) Constr. rmsd 3.04057e+02 1.43379e+01 2.01110e-04 DD step 247479999 load imb.: force 23.8% Step Time Lambda 247480000 4949600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10690e+03 1.19754e+04 1.59940e+01 6.19016e+01 -9.02180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38214e+04 -1.50479e+04 -1.23927e+05 3.06897e+04 -9.32373e+04 Temperature Pressure (bar) Constr. rmsd 3.00579e+02 -2.41022e+01 1.98404e-04 DD step 247484999 load imb.: force 22.8% Step Time Lambda 247485000 4949700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06883e+03 1.19339e+04 6.69899e+00 4.82355e+01 -8.90912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41493e+04 -1.50036e+04 -1.23186e+05 3.07231e+04 -9.24634e+04 Temperature Pressure (bar) Constr. rmsd 3.00905e+02 3.60653e+01 2.03056e-04 DD step 247489999 load imb.: force 26.2% Step Time Lambda 247490000 4949800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03977e+03 1.18425e+04 2.24402e+01 6.33592e+01 -8.91568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34748e+04 -1.49656e+04 -1.22629e+05 3.11470e+04 -9.14823e+04 Temperature Pressure (bar) Constr. rmsd 3.05057e+02 -2.35868e+01 2.16429e-04 DD step 247494999 load imb.: force 25.7% Step Time Lambda 247495000 4949900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10209e+03 1.18258e+04 1.03319e+01 8.84914e+01 -8.96889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38028e+04 -1.50447e+04 -1.23510e+05 3.04136e+04 -9.30960e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 3.36090e+01 1.91897e-04 DD step 247499999 load imb.: force 25.4% Step Time Lambda 247500000 4950000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03106e+03 1.18293e+04 2.09350e+01 5.01421e+01 -9.03748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36790e+04 -1.50411e+04 -1.24164e+05 3.07815e+04 -9.33820e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 -9.11238e+01 1.95665e-04 DD step 247504999 load imb.: force 23.3% Step Time Lambda 247505000 4950100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91399e+03 1.16209e+04 2.19447e+01 4.83058e+01 -8.94460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31666e+04 -1.49562e+04 -1.22964e+05 3.07890e+04 -9.21746e+04 Temperature Pressure (bar) Constr. rmsd 3.01551e+02 -6.18966e+01 2.02087e-04 DD step 247509999 load imb.: force 23.0% Step Time Lambda 247510000 4950200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20954e+03 1.18347e+04 2.48738e+01 4.54236e+01 -8.91477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35492e+04 -1.49879e+04 -1.22570e+05 3.02964e+04 -9.22739e+04 Temperature Pressure (bar) Constr. rmsd 2.96726e+02 4.06287e+01 2.01969e-04 DD step 247514999 load imb.: force 24.8% Step Time Lambda 247515000 4950300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04385e+03 1.17219e+04 2.19283e+01 4.97919e+01 -8.87702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36716e+04 -1.51335e+04 -1.22738e+05 3.10487e+04 -9.16891e+04 Temperature Pressure (bar) Constr. rmsd 3.04095e+02 -1.65456e+01 1.86669e-04 DD step 247519999 load imb.: force 20.6% Step Time Lambda 247520000 4950400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05294e+03 1.18333e+04 1.46898e+01 6.86078e+01 -8.93385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44066e+04 -1.49766e+04 -1.23752e+05 3.00889e+04 -9.36632e+04 Temperature Pressure (bar) Constr. rmsd 2.94694e+02 -6.44627e+01 1.93904e-04 DD step 247524999 load imb.: force 22.3% Step Time Lambda 247525000 4950500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20151e+03 1.18951e+04 1.96955e+01 6.52104e+01 -8.92154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38908e+04 -1.50100e+04 -1.22935e+05 3.09013e+04 -9.20335e+04 Temperature Pressure (bar) Constr. rmsd 3.02651e+02 3.36416e+01 2.03560e-04 DD step 247529999 load imb.: force 24.5% Step Time Lambda 247530000 4950600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94263e+03 1.18824e+04 1.21605e+01 5.81008e+01 -8.94574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43601e+04 -1.49523e+04 -1.23874e+05 3.04715e+04 -9.34030e+04 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 7.54024e+01 1.96617e-04 DD step 247534999 load imb.: force 22.8% Step Time Lambda 247535000 4950700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07425e+03 1.17810e+04 9.51024e+00 4.09468e+01 -8.88315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38925e+04 -1.50891e+04 -1.22907e+05 3.07285e+04 -9.21789e+04 Temperature Pressure (bar) Constr. rmsd 3.00958e+02 4.75680e+01 1.97140e-04 DD step 247539999 load imb.: force 25.0% Step Time Lambda 247540000 4950800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05372e+03 1.19630e+04 1.63449e+01 6.02486e+01 -8.84758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42451e+04 -1.49923e+04 -1.22620e+05 3.03730e+04 -9.22469e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 -6.32170e+01 1.86196e-04 DD step 247544999 load imb.: force 25.2% Step Time Lambda 247545000 4950900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21939e+03 1.19468e+04 3.15903e+01 5.15244e+01 -8.94812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40913e+04 -1.51108e+04 -1.23434e+05 3.06605e+04 -9.27735e+04 Temperature Pressure (bar) Constr. rmsd 3.00292e+02 1.04073e+02 1.94936e-04 DD step 247549999 load imb.: force 22.7% Step Time Lambda 247550000 4951000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99633e+03 1.19884e+04 6.11258e+00 5.35291e+01 -8.90948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41310e+04 -1.50228e+04 -1.23204e+05 3.08180e+04 -9.23862e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 -6.82369e+01 1.97370e-04 DD step 247554999 load imb.: force 25.1% Step Time Lambda 247555000 4951100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12065e+03 1.19287e+04 2.07328e+01 6.17947e+01 -8.96201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41331e+04 -1.51245e+04 -1.23746e+05 3.10508e+04 -9.26951e+04 Temperature Pressure (bar) Constr. rmsd 3.04115e+02 4.55131e+01 1.93548e-04 DD step 247559999 load imb.: force 26.0% Step Time Lambda 247560000 4951200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12427e+03 1.17451e+04 1.56540e+01 4.43040e+01 -8.90286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30021e+04 -1.49497e+04 -1.22051e+05 3.06088e+04 -9.14422e+04 Temperature Pressure (bar) Constr. rmsd 2.99786e+02 -2.88255e+01 2.03351e-04 DD step 247564999 load imb.: force 25.6% Step Time Lambda 247565000 4951300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86211e+03 1.19224e+04 1.95353e+01 5.95244e+01 -8.89180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42105e+04 -1.48990e+04 -1.23164e+05 3.06948e+04 -9.24691e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 -4.94855e+01 1.91125e-04 DD step 247569999 load imb.: force 23.0% Step Time Lambda 247570000 4951400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01792e+03 1.20084e+04 1.29662e+01 5.43515e+01 -8.95961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34026e+04 -1.50504e+04 -1.22955e+05 3.06867e+04 -9.22688e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 -2.00182e+01 1.87869e-04 DD step 247574999 load imb.: force 23.0% Step Time Lambda 247575000 4951500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09422e+03 1.18454e+04 1.77858e+01 4.34542e+01 -8.92005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41378e+04 -1.49285e+04 -1.23266e+05 3.07710e+04 -9.24950e+04 Temperature Pressure (bar) Constr. rmsd 3.01375e+02 7.82025e+01 2.02067e-04 DD step 247579999 load imb.: force 21.6% Step Time Lambda 247580000 4951600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10297e+03 1.19352e+04 2.10319e+01 4.46794e+01 -8.92030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36096e+04 -1.49710e+04 -1.22680e+05 3.11149e+04 -9.15648e+04 Temperature Pressure (bar) Constr. rmsd 3.04743e+02 -2.63203e+01 1.93159e-04 DD step 247584999 load imb.: force 25.0% Step Time Lambda 247585000 4951700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76836e+03 1.18581e+04 1.69658e+01 7.17045e+01 -8.89109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33835e+04 -1.48797e+04 -1.22459e+05 3.10198e+04 -9.14393e+04 Temperature Pressure (bar) Constr. rmsd 3.03811e+02 -9.22535e+01 2.00082e-04 DD step 247589999 load imb.: force 22.8% Step Time Lambda 247590000 4951800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04247e+03 1.19745e+04 2.87455e+01 5.03993e+01 -8.92059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40411e+04 -1.49693e+04 -1.23120e+05 3.05941e+04 -9.25261e+04 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 -2.39482e+01 1.96486e-04 DD step 247594999 load imb.: force 24.6% Step Time Lambda 247595000 4951900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10109e+03 1.19894e+04 2.26234e+01 6.29497e+01 -8.88621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41777e+04 -1.49494e+04 -1.22813e+05 3.05682e+04 -9.22450e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 -2.37727e+01 2.10585e-04 DD step 247599999 load imb.: force 24.9% Step Time Lambda 247600000 4952000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24956e+03 1.19346e+04 2.16101e+01 6.15093e+01 -8.96206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38958e+04 -1.51633e+04 -1.23412e+05 3.06970e+04 -9.27154e+04 Temperature Pressure (bar) Constr. rmsd 3.00649e+02 -1.66098e+01 1.98594e-04 DD step 247604999 load imb.: force 23.8% Step Time Lambda 247605000 4952100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03909e+03 1.18037e+04 1.40501e+01 6.85337e+01 -8.89619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42487e+04 -1.50153e+04 -1.23301e+05 3.05668e+04 -9.27338e+04 Temperature Pressure (bar) Constr. rmsd 2.99375e+02 9.93532e+01 1.93208e-04 DD step 247609999 load imb.: force 24.3% Step Time Lambda 247610000 4952200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12202e+03 1.17719e+04 3.08359e+01 5.46368e+01 -8.92088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43368e+04 -1.49588e+04 -1.23525e+05 3.06703e+04 -9.28547e+04 Temperature Pressure (bar) Constr. rmsd 3.00388e+02 1.87314e+01 1.97881e-04 DD step 247614999 load imb.: force 25.2% Step Time Lambda 247615000 4952300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34216e+03 1.19205e+04 1.08428e+01 6.15530e+01 -8.95129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41831e+04 -1.51830e+04 -1.23544e+05 3.04440e+04 -9.31000e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 1.18036e+01 2.00564e-04 DD step 247619999 load imb.: force 19.3% Step Time Lambda 247620000 4952400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91659e+03 1.18066e+04 1.79771e+01 6.22679e+01 -8.94032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37250e+04 -1.48993e+04 -1.23224e+05 3.05797e+04 -9.26443e+04 Temperature Pressure (bar) Constr. rmsd 2.99501e+02 -2.29840e+01 1.90237e-04 DD step 247624999 load imb.: force 23.1% Step Time Lambda 247625000 4952500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15084e+03 1.19835e+04 1.54266e+01 6.53699e+01 -8.90892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39787e+04 -1.49624e+04 -1.22815e+05 3.06632e+04 -9.21519e+04 Temperature Pressure (bar) Constr. rmsd 3.00319e+02 6.64831e+01 1.93942e-04 DD step 247629999 load imb.: force 23.5% Step Time Lambda 247630000 4952600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23023e+03 1.17099e+04 8.33275e+00 4.86286e+01 -8.97242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31002e+04 -1.51355e+04 -1.22963e+05 3.07451e+04 -9.22177e+04 Temperature Pressure (bar) Constr. rmsd 3.01121e+02 2.69789e+01 2.03285e-04 DD step 247634999 load imb.: force 22.5% Step Time Lambda 247635000 4952700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91015e+03 1.19236e+04 1.76728e+01 3.67047e+01 -8.94107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38347e+04 -1.49399e+04 -1.23297e+05 3.08186e+04 -9.24787e+04 Temperature Pressure (bar) Constr. rmsd 3.01841e+02 -5.59368e+01 2.01796e-04 DD step 247639999 load imb.: force 24.9% Step Time Lambda 247640000 4952800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04309e+03 1.19188e+04 7.39684e+00 5.78278e+01 -8.93693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34959e+04 -1.50077e+04 -1.22846e+05 3.05509e+04 -9.22948e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 -9.32004e+01 2.04419e-04 DD step 247644999 load imb.: force 22.3% Step Time Lambda 247645000 4952900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92709e+03 1.18308e+04 2.01015e+01 6.95427e+01 -8.90159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34021e+04 -1.48921e+04 -1.22463e+05 3.06820e+04 -9.17805e+04 Temperature Pressure (bar) Constr. rmsd 3.00503e+02 -2.65589e+01 1.86042e-04 DD step 247649999 load imb.: force 24.5% Step Time Lambda 247650000 4953000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04310e+03 1.19887e+04 2.16548e+01 6.04744e+01 -8.93784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39797e+04 -1.51008e+04 -1.23345e+05 3.05398e+04 -9.28051e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 1.31516e+01 2.07722e-04 DD step 247654999 load imb.: force 22.5% Step Time Lambda 247655000 4953100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07251e+03 1.21646e+04 7.97545e+00 7.36019e+01 -8.88809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46759e+04 -1.52273e+04 -1.23465e+05 3.04284e+04 -9.30371e+04 Temperature Pressure (bar) Constr. rmsd 2.98019e+02 -1.00086e+01 2.00690e-04 DD step 247659999 load imb.: force 22.5% Step Time Lambda 247660000 4953200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90151e+03 1.17873e+04 1.86909e+01 6.26789e+01 -8.87456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36749e+04 -1.50097e+04 -1.22660e+05 3.05476e+04 -9.21124e+04 Temperature Pressure (bar) Constr. rmsd 2.99186e+02 2.11895e+00 1.92975e-04 DD step 247664999 load imb.: force 22.4% Step Time Lambda 247665000 4953300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00645e+03 1.19225e+04 2.04228e+01 6.19003e+01 -8.89677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41050e+04 -1.50789e+04 -1.23140e+05 3.07149e+04 -9.24253e+04 Temperature Pressure (bar) Constr. rmsd 3.00825e+02 3.10418e+01 1.96090e-04 DD step 247669999 load imb.: force 26.4% Step Time Lambda 247670000 4953400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92465e+03 1.18592e+04 1.42757e+01 5.79071e+01 -8.93296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40086e+04 -1.50912e+04 -1.23573e+05 3.05704e+04 -9.30029e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 5.25896e+01 1.93105e-04 DD step 247674999 load imb.: force 23.4% Step Time Lambda 247675000 4953500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36260e+03 1.16472e+04 8.75598e+00 6.34512e+01 -8.95722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37796e+04 -1.49764e+04 -1.23246e+05 3.11298e+04 -9.21163e+04 Temperature Pressure (bar) Constr. rmsd 3.04889e+02 1.97553e+01 2.06999e-04 DD step 247679999 load imb.: force 22.2% Step Time Lambda 247680000 4953600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25182e+03 1.19183e+04 6.78002e+00 6.11562e+01 -8.90035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41426e+04 -1.51061e+04 -1.23014e+05 3.04893e+04 -9.25249e+04 Temperature Pressure (bar) Constr. rmsd 2.98615e+02 9.57476e+01 1.90787e-04 DD step 247684999 load imb.: force 23.2% Step Time Lambda 247685000 4953700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17788e+03 1.19431e+04 2.00615e+01 4.66075e+01 -8.92058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38348e+04 -1.51516e+04 -1.23005e+05 3.07213e+04 -9.22833e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 -6.86918e+01 2.02370e-04 DD step 247689999 load imb.: force 21.0% Step Time Lambda 247690000 4953800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01459e+03 1.19992e+04 8.37152e+00 6.43119e+01 -8.94713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43896e+04 -1.51822e+04 -1.23957e+05 3.06049e+04 -9.33517e+04 Temperature Pressure (bar) Constr. rmsd 2.99748e+02 1.53927e+01 2.04778e-04 DD step 247694999 load imb.: force 25.1% Step Time Lambda 247695000 4953900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93223e+03 1.17971e+04 1.11840e+01 6.54799e+01 -8.94794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42578e+04 -1.49843e+04 -1.23915e+05 3.06897e+04 -9.32258e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -1.31230e+01 2.04001e-04 DD step 247699999 load imb.: force 23.2% Step Time Lambda 247700000 4954000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14999e+03 1.16998e+04 1.28837e+01 5.37014e+01 -8.95238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37770e+04 -1.50073e+04 -1.23392e+05 3.08620e+04 -9.25297e+04 Temperature Pressure (bar) Constr. rmsd 3.02266e+02 1.95054e+01 1.97539e-04 DD step 247704999 load imb.: force 20.7% Step Time Lambda 247705000 4954100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84401e+03 1.18885e+04 1.50415e+01 7.17657e+01 -8.92779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34022e+04 -1.50232e+04 -1.22884e+05 2.99519e+04 -9.29321e+04 Temperature Pressure (bar) Constr. rmsd 2.93352e+02 -8.98136e+01 1.90372e-04 DD step 247709999 load imb.: force 20.2% Step Time Lambda 247710000 4954200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94369e+03 1.18027e+04 1.35455e+01 5.78731e+01 -8.97221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38275e+04 -1.49734e+04 -1.23705e+05 3.05346e+04 -9.31706e+04 Temperature Pressure (bar) Constr. rmsd 2.99059e+02 2.85085e+01 1.99909e-04 DD step 247714999 load imb.: force 19.8% Step Time Lambda 247715000 4954300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01694e+03 1.17255e+04 1.44142e+01 6.73969e+01 -8.96132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39701e+04 -1.49452e+04 -1.23704e+05 3.10970e+04 -9.26073e+04 Temperature Pressure (bar) Constr. rmsd 3.04568e+02 -1.35311e+01 2.10965e-04 DD step 247719999 load imb.: force 24.5% Step Time Lambda 247720000 4954400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28542e+03 1.17322e+04 1.33332e+01 5.46892e+01 -8.95419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41171e+04 -1.50430e+04 -1.23616e+05 3.10222e+04 -9.25941e+04 Temperature Pressure (bar) Constr. rmsd 3.03835e+02 1.60312e+00 2.02019e-04 Writing checkpoint, step 247723835 at Thu Apr 9 19:09:43 2015 DD step 247724999 load imb.: force 26.1% Step Time Lambda 247725000 4954500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89958e+03 1.17692e+04 1.10957e+01 5.61859e+01 -8.99030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35440e+04 -1.49361e+04 -1.23647e+05 3.09867e+04 -9.26602e+04 Temperature Pressure (bar) Constr. rmsd 3.03488e+02 2.20146e+00 2.00575e-04 DD step 247729999 load imb.: force 22.1% Step Time Lambda 247730000 4954600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19475e+03 1.19691e+04 1.90423e+01 6.62559e+01 -8.97217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35671e+04 -1.50347e+04 -1.23074e+05 3.03705e+04 -9.27038e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 -4.29870e+01 1.97434e-04 DD step 247734999 load imb.: force 22.7% Step Time Lambda 247735000 4954700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02549e+03 1.21089e+04 9.86783e+00 6.53380e+01 -8.93420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43999e+04 -1.50986e+04 -1.23631e+05 3.07063e+04 -9.29245e+04 Temperature Pressure (bar) Constr. rmsd 3.00741e+02 6.91738e+01 2.09138e-04 DD step 247739999 load imb.: force 21.8% Step Time Lambda 247740000 4954800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01758e+03 1.17717e+04 1.97313e+01 4.93074e+01 -8.92264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36424e+04 -1.50711e+04 -1.23082e+05 3.06752e+04 -9.24064e+04 Temperature Pressure (bar) Constr. rmsd 3.00436e+02 -1.00836e+02 1.97271e-04 DD step 247744999 load imb.: force 21.9% Step Time Lambda 247745000 4954900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03410e+03 1.18904e+04 1.90525e+01 6.28935e+01 -8.94584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40866e+04 -1.50092e+04 -1.23548e+05 3.03664e+04 -9.31813e+04 Temperature Pressure (bar) Constr. rmsd 2.97412e+02 1.01857e+02 2.09023e-04 DD step 247749999 load imb.: force 25.3% Step Time Lambda 247750000 4955000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16422e+03 1.18488e+04 2.87007e+01 6.85204e+01 -8.91088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35833e+04 -1.50389e+04 -1.22621e+05 3.10114e+04 -9.16093e+04 Temperature Pressure (bar) Constr. rmsd 3.03729e+02 9.12851e-01 2.00685e-04 DD step 247754999 load imb.: force 22.1% Step Time Lambda 247755000 4955100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32587e+03 1.18664e+04 1.91479e+01 6.12054e+01 -8.93253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39697e+04 -1.51724e+04 -1.23195e+05 3.06716e+04 -9.25232e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 3.45430e+01 2.05779e-04 DD step 247759999 load imb.: force 27.3% Step Time Lambda 247760000 4955200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22877e+03 1.17460e+04 1.10115e+01 6.19561e+01 -8.91233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36964e+04 -1.49809e+04 -1.22753e+05 3.09478e+04 -9.18051e+04 Temperature Pressure (bar) Constr. rmsd 3.03106e+02 -1.55131e+01 1.91544e-04 DD step 247764999 load imb.: force 24.0% Step Time Lambda 247765000 4955300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24100e+03 1.18922e+04 2.37465e+01 6.13240e+01 -8.94900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38800e+04 -1.50565e+04 -1.23208e+05 3.04896e+04 -9.27186e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 3.26029e+01 1.96264e-04 DD step 247769999 load imb.: force 23.3% Step Time Lambda 247770000 4955400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98895e+03 1.19975e+04 2.11610e+01 6.30167e+01 -8.91434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44626e+04 -1.50826e+04 -1.23618e+05 3.07176e+04 -9.29003e+04 Temperature Pressure (bar) Constr. rmsd 3.00852e+02 5.98487e+01 1.93399e-04 DD step 247774999 load imb.: force 18.2% Step Time Lambda 247775000 4955500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98808e+03 1.17951e+04 1.92690e+01 6.24576e+01 -8.90330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38241e+04 -1.50196e+04 -1.23012e+05 3.06867e+04 -9.23251e+04 Temperature Pressure (bar) Constr. rmsd 3.00549e+02 -5.78723e+01 1.92484e-04 DD step 247779999 load imb.: force 24.6% Step Time Lambda 247780000 4955600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88984e+03 1.20634e+04 2.22822e+01 4.29670e+01 -8.89619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46311e+04 -1.51544e+04 -1.23729e+05 3.10996e+04 -9.26293e+04 Temperature Pressure (bar) Constr. rmsd 3.04593e+02 2.15418e+01 1.95992e-04 DD step 247784999 load imb.: force 22.3% Step Time Lambda 247785000 4955700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00427e+03 1.17054e+04 2.17326e+01 7.70432e+01 -8.90289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39402e+04 -1.49332e+04 -1.23094e+05 3.09774e+04 -9.21164e+04 Temperature Pressure (bar) Constr. rmsd 3.03396e+02 -5.17974e+01 1.91505e-04 DD step 247789999 load imb.: force 21.5% Step Time Lambda 247790000 4955800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06228e+03 1.16542e+04 1.16631e+01 7.01381e+01 -8.94473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35397e+04 -1.48589e+04 -1.23048e+05 3.11309e+04 -9.19166e+04 Temperature Pressure (bar) Constr. rmsd 3.04900e+02 -6.13265e+01 2.05493e-04 DD step 247794999 load imb.: force 20.8% Step Time Lambda 247795000 4955900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07404e+03 1.16613e+04 2.07771e+01 5.56515e+01 -8.91685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.27882e+04 -1.47312e+04 -1.21876e+05 3.07809e+04 -9.10952e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 -1.08272e+02 1.94090e-04 DD step 247799999 load imb.: force 20.4% Step Time Lambda 247800000 4956000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95224e+03 1.21690e+04 2.24655e+01 4.55746e+01 -8.86646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46274e+04 -1.51282e+04 -1.23231e+05 3.04105e+04 -9.28205e+04 Temperature Pressure (bar) Constr. rmsd 2.97844e+02 1.08385e+02 2.03415e-04 DD step 247804999 load imb.: force 21.0% Step Time Lambda 247805000 4956100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98010e+03 1.20989e+04 2.51873e+01 8.01451e+01 -8.91413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38079e+04 -1.49892e+04 -1.22754e+05 3.04267e+04 -9.23275e+04 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 -4.15832e+01 1.93096e-04 DD step 247809999 load imb.: force 24.7% Step Time Lambda 247810000 4956200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98560e+03 1.19660e+04 1.39393e+01 6.90680e+01 -8.97131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40797e+04 -1.50948e+04 -1.23853e+05 3.05113e+04 -9.33417e+04 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 -9.22925e+01 1.90481e-04 DD step 247814999 load imb.: force 22.4% Step Time Lambda 247815000 4956300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18639e+03 1.18942e+04 1.86140e+01 5.05041e+01 -8.92485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45248e+04 -1.50964e+04 -1.23720e+05 3.04760e+04 -9.32440e+04 Temperature Pressure (bar) Constr. rmsd 2.98486e+02 2.71476e+01 1.95227e-04 DD step 247819999 load imb.: force 22.6% Step Time Lambda 247820000 4956400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08562e+03 1.15515e+04 1.23144e+01 5.13723e+01 -8.96289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41426e+04 -1.49752e+04 -1.24046e+05 3.05238e+04 -9.35220e+04 Temperature Pressure (bar) Constr. rmsd 2.98954e+02 5.32683e+01 1.95495e-04 DD step 247824999 load imb.: force 20.3% Step Time Lambda 247825000 4956500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12658e+03 1.18672e+04 1.32983e+01 5.95948e+01 -8.93544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44644e+04 -1.51319e+04 -1.23884e+05 3.04659e+04 -9.34182e+04 Temperature Pressure (bar) Constr. rmsd 2.98386e+02 3.04152e+01 1.96225e-04 DD step 247829999 load imb.: force 22.2% Step Time Lambda 247830000 4956600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91394e+03 1.18464e+04 1.93125e+01 5.27342e+01 -8.91194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33608e+04 -1.49911e+04 -1.22639e+05 3.06480e+04 -9.19910e+04 Temperature Pressure (bar) Constr. rmsd 3.00170e+02 7.04621e+01 2.00446e-04 DD step 247834999 load imb.: force 23.6% Step Time Lambda 247835000 4956700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00287e+03 1.18573e+04 8.70389e+00 6.67259e+01 -8.90917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44256e+04 -1.50660e+04 -1.23648e+05 3.04605e+04 -9.31872e+04 Temperature Pressure (bar) Constr. rmsd 2.98333e+02 -2.01959e+01 1.87831e-04 DD step 247839999 load imb.: force 24.2% Step Time Lambda 247840000 4956800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01634e+03 1.17754e+04 1.69107e+01 5.00543e+01 -8.94173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36198e+04 -1.51279e+04 -1.23306e+05 3.04010e+04 -9.29052e+04 Temperature Pressure (bar) Constr. rmsd 2.97751e+02 -4.10063e+01 1.91717e-04 DD step 247844999 load imb.: force 23.3% Step Time Lambda 247845000 4956900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21928e+03 1.19045e+04 3.24878e+01 4.68854e+01 -8.91708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43990e+04 -1.51327e+04 -1.23499e+05 3.05585e+04 -9.29409e+04 Temperature Pressure (bar) Constr. rmsd 2.99294e+02 8.29921e+01 1.99126e-04 DD step 247849999 load imb.: force 23.1% Step Time Lambda 247850000 4957000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08892e+03 1.17037e+04 2.67120e+01 4.65726e+01 -8.95358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40541e+04 -1.50959e+04 -1.23820e+05 3.10588e+04 -9.27612e+04 Temperature Pressure (bar) Constr. rmsd 3.04193e+02 1.48710e+01 1.98552e-04 DD step 247854999 load imb.: force 24.1% Step Time Lambda 247855000 4957100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84885e+03 1.19102e+04 1.71647e+01 4.13506e+01 -8.90676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43894e+04 -1.48884e+04 -1.23528e+05 3.09311e+04 -9.25967e+04 Temperature Pressure (bar) Constr. rmsd 3.02943e+02 7.84123e+01 1.96359e-04 DD step 247859999 load imb.: force 21.6% Step Time Lambda 247860000 4957200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10674e+03 1.17374e+04 1.08680e+01 6.52413e+01 -8.92496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41960e+04 -1.50690e+04 -1.23594e+05 3.04844e+04 -9.31099e+04 Temperature Pressure (bar) Constr. rmsd 2.98568e+02 7.76850e+00 1.92759e-04 DD step 247864999 load imb.: force 27.9% Step Time Lambda 247865000 4957300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96266e+03 1.19109e+04 2.05188e+01 8.01667e+01 -8.93620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36565e+04 -1.49910e+04 -1.23035e+05 3.07077e+04 -9.23276e+04 Temperature Pressure (bar) Constr. rmsd 3.00754e+02 -5.16740e+00 1.96135e-04 DD step 247869999 load imb.: force 21.8% Step Time Lambda 247870000 4957400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03537e+03 1.21147e+04 2.16838e+01 7.45089e+01 -8.86280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49014e+04 -1.52352e+04 -1.23518e+05 3.09897e+04 -9.25285e+04 Temperature Pressure (bar) Constr. rmsd 3.03516e+02 6.87332e+01 2.07720e-04 DD step 247874999 load imb.: force 20.3% Step Time Lambda 247875000 4957500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95976e+03 1.20015e+04 2.45756e+01 4.84405e+01 -8.90485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39340e+04 -1.49686e+04 -1.22917e+05 3.11939e+04 -9.17229e+04 Temperature Pressure (bar) Constr. rmsd 3.05517e+02 1.07512e+02 2.05968e-04 DD step 247879999 load imb.: force 23.0% Step Time Lambda 247880000 4957600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17318e+03 1.17094e+04 3.53378e+01 5.00082e+01 -8.93550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33846e+04 -1.48877e+04 -1.22659e+05 3.08294e+04 -9.18300e+04 Temperature Pressure (bar) Constr. rmsd 3.01947e+02 4.29466e+01 1.95687e-04 DD step 247884999 load imb.: force 21.6% Step Time Lambda 247885000 4957700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02719e+03 1.20066e+04 1.23131e+01 4.56261e+01 -8.92705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40834e+04 -1.50483e+04 -1.23310e+05 3.03552e+04 -9.29551e+04 Temperature Pressure (bar) Constr. rmsd 2.97302e+02 -4.06607e+01 1.93715e-04 DD step 247889999 load imb.: force 23.4% Step Time Lambda 247890000 4957800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84127e+03 1.18208e+04 1.14714e+01 6.72200e+01 -8.92039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31104e+04 -1.49003e+04 -1.22474e+05 3.07986e+04 -9.16752e+04 Temperature Pressure (bar) Constr. rmsd 3.01645e+02 -5.37102e+01 1.88221e-04 DD step 247894999 load imb.: force 19.6% Step Time Lambda 247895000 4957900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00386e+03 1.20178e+04 3.04606e+01 4.26344e+01 -8.89505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42402e+04 -1.51283e+04 -1.23224e+05 3.07978e+04 -9.24264e+04 Temperature Pressure (bar) Constr. rmsd 3.01637e+02 8.24161e+01 1.96990e-04 DD step 247899999 load imb.: force 22.4% Step Time Lambda 247900000 4958000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13815e+03 1.19598e+04 2.29710e+01 4.98318e+01 -8.91045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37736e+04 -1.50332e+04 -1.22741e+05 3.06453e+04 -9.20953e+04 Temperature Pressure (bar) Constr. rmsd 3.00143e+02 4.50441e+01 1.96942e-04 DD step 247904999 load imb.: force 25.3% Step Time Lambda 247905000 4958100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14485e+03 1.18528e+04 1.73095e+01 6.05116e+01 -8.96924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37884e+04 -1.50818e+04 -1.23487e+05 3.06216e+04 -9.28654e+04 Temperature Pressure (bar) Constr. rmsd 2.99912e+02 8.06621e+01 1.99232e-04 DD step 247909999 load imb.: force 22.9% Step Time Lambda 247910000 4958200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04237e+03 1.19033e+04 1.40619e+01 6.63517e+01 -8.93797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41334e+04 -1.50299e+04 -1.23517e+05 3.02166e+04 -9.33004e+04 Temperature Pressure (bar) Constr. rmsd 2.95944e+02 9.88669e+01 2.12385e-04 DD step 247914999 load imb.: force 24.7% Step Time Lambda 247915000 4958300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05592e+03 1.19646e+04 2.04758e+01 4.36023e+01 -8.93550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39360e+04 -1.50522e+04 -1.23259e+05 3.02699e+04 -9.29887e+04 Temperature Pressure (bar) Constr. rmsd 2.96466e+02 -3.41653e+01 1.94294e-04 DD step 247919999 load imb.: force 25.9% Step Time Lambda 247920000 4958400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12991e+03 1.18691e+04 2.63016e+01 7.08764e+01 -8.89872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37685e+04 -1.49641e+04 -1.22624e+05 3.08208e+04 -9.18028e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 1.12632e+01 1.92669e-04 DD step 247924999 load imb.: force 25.2% Step Time Lambda 247925000 4958500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04945e+03 1.20051e+04 1.35562e+01 5.33741e+01 -8.99870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43511e+04 -1.50146e+04 -1.24231e+05 3.07209e+04 -9.35103e+04 Temperature Pressure (bar) Constr. rmsd 3.00884e+02 1.05322e+02 2.02482e-04 DD step 247929999 load imb.: force 25.3% Step Time Lambda 247930000 4958600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18947e+03 1.19071e+04 2.89166e+01 5.66017e+01 -8.96099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42231e+04 -1.49420e+04 -1.23593e+05 3.00678e+04 -9.35252e+04 Temperature Pressure (bar) Constr. rmsd 2.94487e+02 -4.61452e-01 1.98674e-04 DD step 247934999 load imb.: force 19.9% Step Time Lambda 247935000 4958700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93699e+03 1.19195e+04 3.77563e+01 4.52095e+01 -8.96023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46155e+04 -1.50682e+04 -1.24347e+05 3.05914e+04 -9.37551e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 4.65156e+01 1.86772e-04 DD step 247939999 load imb.: force 20.4% Step Time Lambda 247940000 4958800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12171e+03 1.16844e+04 1.42259e+01 5.10845e+01 -8.94336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36392e+04 -1.49221e+04 -1.23123e+05 3.10169e+04 -9.21066e+04 Temperature Pressure (bar) Constr. rmsd 3.03783e+02 -6.58814e+01 2.01738e-04 DD step 247944999 load imb.: force 23.9% Step Time Lambda 247945000 4958900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07748e+03 1.18864e+04 6.58027e+00 7.17389e+01 -8.98626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35617e+04 -1.49360e+04 -1.23318e+05 3.09791e+04 -9.23390e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 -4.74514e+01 2.02292e-04 DD step 247949999 load imb.: force 22.7% Step Time Lambda 247950000 4959000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98054e+03 1.20586e+04 1.95423e+01 7.05760e+01 -8.94950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41045e+04 -1.49242e+04 -1.23395e+05 3.02197e+04 -9.31748e+04 Temperature Pressure (bar) Constr. rmsd 2.95975e+02 -1.37098e+01 1.98691e-04 DD step 247954999 load imb.: force 23.0% Step Time Lambda 247955000 4959100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93157e+03 1.21067e+04 1.29177e+01 6.24331e+01 -8.92904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40437e+04 -1.50891e+04 -1.23310e+05 3.12088e+04 -9.21008e+04 Temperature Pressure (bar) Constr. rmsd 3.05663e+02 -1.08483e+02 2.01786e-04 DD step 247959999 load imb.: force 24.2% Step Time Lambda 247960000 4959200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09783e+03 1.17517e+04 1.21699e+01 5.34134e+01 -8.96190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39689e+04 -1.49588e+04 -1.23632e+05 3.07430e+04 -9.28887e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 2.94650e+00 2.03986e-04 DD step 247964999 load imb.: force 21.9% Step Time Lambda 247965000 4959300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79515e+03 1.18708e+04 1.31735e+01 3.89835e+01 -8.91748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37295e+04 -1.49185e+04 -1.23105e+05 3.08325e+04 -9.22722e+04 Temperature Pressure (bar) Constr. rmsd 3.01977e+02 -6.88031e+00 1.99258e-04 DD step 247969999 load imb.: force 21.6% Step Time Lambda 247970000 4959400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91859e+03 1.17759e+04 6.93915e+00 4.92051e+01 -8.94538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37596e+04 -1.49653e+04 -1.23428e+05 3.05393e+04 -9.28888e+04 Temperature Pressure (bar) Constr. rmsd 2.99105e+02 2.67360e+01 1.90806e-04 DD step 247974999 load imb.: force 24.2% Step Time Lambda 247975000 4959500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07947e+03 1.18497e+04 1.19201e+01 7.48132e+01 -8.94478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36839e+04 -1.49415e+04 -1.23057e+05 3.02808e+04 -9.27766e+04 Temperature Pressure (bar) Constr. rmsd 2.96574e+02 -2.49827e+01 2.11495e-04 DD step 247979999 load imb.: force 22.1% Step Time Lambda 247980000 4959600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04876e+03 1.20722e+04 9.81451e+00 5.44572e+01 -8.93259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41992e+04 -1.50071e+04 -1.23347e+05 3.09679e+04 -9.23791e+04 Temperature Pressure (bar) Constr. rmsd 3.03303e+02 4.63677e+01 1.99829e-04 DD step 247984999 load imb.: force 21.1% Step Time Lambda 247985000 4959700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97239e+03 1.19783e+04 2.31420e+01 6.74715e+01 -9.01572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32147e+04 -1.51053e+04 -1.23436e+05 3.04019e+04 -9.30339e+04 Temperature Pressure (bar) Constr. rmsd 2.97760e+02 -9.60409e+00 2.04133e-04 DD step 247989999 load imb.: force 24.2% Step Time Lambda 247990000 4959800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01900e+03 1.20138e+04 1.89594e+01 3.63985e+01 -8.93468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41751e+04 -1.51848e+04 -1.23619e+05 3.08737e+04 -9.27448e+04 Temperature Pressure (bar) Constr. rmsd 3.02380e+02 -2.51178e+01 2.02213e-04 DD step 247994999 load imb.: force 23.2% Step Time Lambda 247995000 4959900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20079e+03 1.21001e+04 1.51781e+01 6.36173e+01 -8.94889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40906e+04 -1.51796e+04 -1.23379e+05 3.05742e+04 -9.28052e+04 Temperature Pressure (bar) Constr. rmsd 2.99447e+02 -6.72960e+00 2.09245e-04 DD step 247999999 load imb.: force 23.1% Step Time Lambda 248000000 4960000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70859e+03 1.18053e+04 1.09308e+01 7.06818e+01 -8.89651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37151e+04 -1.48805e+04 -1.22965e+05 3.08630e+04 -9.21022e+04 Temperature Pressure (bar) Constr. rmsd 3.02276e+02 -1.04757e+02 1.96408e-04 DD step 248004999 load imb.: force 20.9% Step Time Lambda 248005000 4960100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02951e+03 1.20256e+04 1.77189e+01 5.61063e+01 -8.88925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38108e+04 -1.51361e+04 -1.22710e+05 3.03651e+04 -9.23454e+04 Temperature Pressure (bar) Constr. rmsd 2.97399e+02 4.96964e+01 1.98225e-04 DD step 248009999 load imb.: force 23.5% Step Time Lambda 248010000 4960200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06246e+03 1.16070e+04 1.08659e+01 6.64886e+01 -8.92096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33129e+04 -1.47293e+04 -1.22505e+05 3.13259e+04 -9.11791e+04 Temperature Pressure (bar) Constr. rmsd 3.06809e+02 2.51825e+00 1.88598e-04 DD step 248014999 load imb.: force 25.5% Step Time Lambda 248015000 4960300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14307e+03 1.18932e+04 1.23428e+01 4.41368e+01 -8.91029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42913e+04 -1.51488e+04 -1.23450e+05 3.03345e+04 -9.31158e+04 Temperature Pressure (bar) Constr. rmsd 2.97099e+02 -1.09147e+02 1.89333e-04 DD step 248019999 load imb.: force 22.7% Step Time Lambda 248020000 4960400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89477e+03 1.18994e+04 1.12413e+01 6.19685e+01 -8.87780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33070e+04 -1.49644e+04 -1.22182e+05 3.05460e+04 -9.16360e+04 Temperature Pressure (bar) Constr. rmsd 2.99171e+02 2.16283e+01 2.02061e-04 DD step 248024999 load imb.: force 23.1% Step Time Lambda 248025000 4960500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13647e+03 1.19780e+04 2.40207e+01 7.52168e+01 -8.92161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35705e+04 -1.51524e+04 -1.22725e+05 3.04540e+04 -9.22714e+04 Temperature Pressure (bar) Constr. rmsd 2.98270e+02 -8.81851e+01 1.96523e-04 DD step 248029999 load imb.: force 21.9% Step Time Lambda 248030000 4960600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16927e+03 1.19413e+04 9.90091e+00 7.50735e+01 -8.84717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39202e+04 -1.51433e+04 -1.22340e+05 3.06732e+04 -9.16663e+04 Temperature Pressure (bar) Constr. rmsd 3.00417e+02 2.87971e+01 1.98956e-04 DD step 248034999 load imb.: force 23.1% Step Time Lambda 248035000 4960700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90701e+03 1.19615e+04 1.49555e+01 5.42619e+01 -8.91614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39647e+04 -1.49483e+04 -1.23137e+05 3.05557e+04 -9.25810e+04 Temperature Pressure (bar) Constr. rmsd 2.99266e+02 4.05319e+00 1.95196e-04 DD step 248039999 load imb.: force 24.2% Step Time Lambda 248040000 4960800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00608e+03 1.22143e+04 2.90564e+01 5.10350e+01 -8.92917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42992e+04 -1.51912e+04 -1.23482e+05 3.05613e+04 -9.29203e+04 Temperature Pressure (bar) Constr. rmsd 2.99321e+02 -4.01576e+01 2.00991e-04 DD step 248044999 load imb.: force 22.9% Step Time Lambda 248045000 4960900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16901e+03 1.20359e+04 1.98893e+01 6.63599e+01 -8.91663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41010e+04 -1.50060e+04 -1.22982e+05 3.06535e+04 -9.23287e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 6.98588e+01 1.93015e-04 DD step 248049999 load imb.: force 24.5% Step Time Lambda 248050000 4961000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00246e+03 1.17490e+04 2.73931e+01 5.35493e+01 -8.92009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33203e+04 -1.49124e+04 -1.22601e+05 3.05226e+04 -9.20786e+04 Temperature Pressure (bar) Constr. rmsd 2.98942e+02 6.46461e+01 1.99735e-04 DD step 248054999 load imb.: force 25.5% Step Time Lambda 248055000 4961100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96590e+03 1.19482e+04 1.48062e+01 5.28224e+01 -8.95060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39433e+04 -1.49418e+04 -1.23409e+05 3.04811e+04 -9.29282e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 -6.55139e+01 1.83892e-04 DD step 248059999 load imb.: force 21.6% Step Time Lambda 248060000 4961200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07460e+03 1.16947e+04 2.50997e+01 5.57955e+01 -8.90807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36744e+04 -1.49511e+04 -1.22856e+05 3.03103e+04 -9.25457e+04 Temperature Pressure (bar) Constr. rmsd 2.96862e+02 -7.24123e+01 1.91758e-04 DD step 248064999 load imb.: force 26.4% Step Time Lambda 248065000 4961300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91447e+03 1.16960e+04 1.42413e+01 5.86787e+01 -8.94491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33528e+04 -1.48673e+04 -1.22986e+05 3.07364e+04 -9.22493e+04 Temperature Pressure (bar) Constr. rmsd 3.01036e+02 -3.00315e+01 1.93554e-04 DD step 248069999 load imb.: force 23.6% Step Time Lambda 248070000 4961400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95475e+03 1.21469e+04 1.25650e+01 7.22063e+01 -8.92212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42522e+04 -1.50491e+04 -1.23336e+05 3.03749e+04 -9.29612e+04 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 -3.30635e+01 1.87377e-04 DD step 248074999 load imb.: force 25.4% Step Time Lambda 248075000 4961500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95904e+03 1.19666e+04 1.85875e+01 5.00325e+01 -8.93413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40600e+04 -1.51314e+04 -1.23538e+05 3.11444e+04 -9.23939e+04 Temperature Pressure (bar) Constr. rmsd 3.05032e+02 -3.96147e+01 1.96865e-04 DD step 248079999 load imb.: force 24.4% Step Time Lambda 248080000 4961600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14176e+03 1.16777e+04 3.50417e+01 7.39079e+01 -8.99549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36545e+04 -1.48622e+04 -1.23543e+05 3.07426e+04 -9.28006e+04 Temperature Pressure (bar) Constr. rmsd 3.01096e+02 -1.26622e+01 2.02918e-04 DD step 248084999 load imb.: force 23.4% Step Time Lambda 248085000 4961700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80787e+03 1.21186e+04 1.77691e+01 6.55593e+01 -8.86716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42647e+04 -1.50893e+04 -1.23016e+05 3.05105e+04 -9.25052e+04 Temperature Pressure (bar) Constr. rmsd 2.98823e+02 -8.07153e+00 1.95742e-04 DD step 248089999 load imb.: force 23.9% Step Time Lambda 248090000 4961800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05943e+03 1.17927e+04 1.34236e+01 9.32518e+01 -8.93444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35950e+04 -1.51904e+04 -1.23171e+05 3.10607e+04 -9.21103e+04 Temperature Pressure (bar) Constr. rmsd 3.04212e+02 -2.97898e+01 1.97055e-04 DD step 248094999 load imb.: force 20.9% Step Time Lambda 248095000 4961900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03706e+03 1.19148e+04 1.14936e+01 5.96574e+01 -8.88851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33815e+04 -1.48780e+04 -1.22122e+05 3.06853e+04 -9.14363e+04 Temperature Pressure (bar) Constr. rmsd 3.00535e+02 6.18093e-01 1.95378e-04 DD step 248099999 load imb.: force 22.4% Step Time Lambda 248100000 4962000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19142e+03 1.19508e+04 1.95941e+01 5.91517e+01 -8.93677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43366e+04 -1.52123e+04 -1.23696e+05 3.06920e+04 -9.30036e+04 Temperature Pressure (bar) Constr. rmsd 3.00601e+02 -1.34097e+01 1.93783e-04 DD step 248104999 load imb.: force 22.1% Step Time Lambda 248105000 4962100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06031e+03 1.20293e+04 9.64291e+00 6.48523e+01 -8.93654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40858e+04 -1.51299e+04 -1.23417e+05 3.08118e+04 -9.26051e+04 Temperature Pressure (bar) Constr. rmsd 3.01774e+02 1.75757e+01 2.07388e-04 DD step 248109999 load imb.: force 25.5% Step Time Lambda 248110000 4962200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91847e+03 1.18176e+04 8.14937e+00 6.24125e+01 -8.87524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36304e+04 -1.50511e+04 -1.22627e+05 3.02664e+04 -9.23609e+04 Temperature Pressure (bar) Constr. rmsd 2.96433e+02 5.49609e+00 2.05232e-04 DD step 248114999 load imb.: force 21.9% Step Time Lambda 248115000 4962300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93978e+03 1.17138e+04 7.28821e+00 4.38082e+01 -8.90792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37328e+04 -1.48914e+04 -1.22999e+05 3.07153e+04 -9.22835e+04 Temperature Pressure (bar) Constr. rmsd 3.00829e+02 -7.37048e+01 2.06985e-04 DD step 248119999 load imb.: force 20.0% Step Time Lambda 248120000 4962400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01579e+03 1.17134e+04 1.17593e+01 6.51756e+01 -8.99526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32865e+04 -1.49381e+04 -1.23371e+05 3.04887e+04 -9.28823e+04 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 2.59900e+01 1.98450e-04 DD step 248124999 load imb.: force 22.7% Step Time Lambda 248125000 4962500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99848e+03 1.20943e+04 2.44068e+01 6.89606e+01 -8.93795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38990e+04 -1.50411e+04 -1.23134e+05 3.06044e+04 -9.25291e+04 Temperature Pressure (bar) Constr. rmsd 2.99743e+02 8.52463e+01 1.94389e-04 DD step 248129999 load imb.: force 23.0% Step Time Lambda 248130000 4962600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87235e+03 1.18933e+04 2.32291e+01 4.57850e+01 -8.89064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42217e+04 -1.50587e+04 -1.23352e+05 3.07884e+04 -9.25637e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 -8.83182e+00 1.99281e-04 DD step 248134999 load imb.: force 23.2% Step Time Lambda 248135000 4962700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07515e+03 1.21164e+04 1.21736e+01 4.59323e+01 -8.87366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43516e+04 -1.50043e+04 -1.22843e+05 3.09149e+04 -9.19280e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 -5.45897e+00 1.99181e-04 DD step 248139999 load imb.: force 20.3% Step Time Lambda 248140000 4962800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10724e+03 1.17972e+04 2.53602e+01 5.68982e+01 -8.96985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33950e+04 -1.50197e+04 -1.23127e+05 3.07765e+04 -9.23501e+04 Temperature Pressure (bar) Constr. rmsd 3.01428e+02 -6.47270e+00 1.93896e-04 DD step 248144999 load imb.: force 21.2% Step Time Lambda 248145000 4962900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92483e+03 1.21171e+04 1.02753e+01 6.39560e+01 -8.89637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40763e+04 -1.49388e+04 -1.22863e+05 3.09232e+04 -9.19394e+04 Temperature Pressure (bar) Constr. rmsd 3.02865e+02 3.72766e+01 1.92226e-04 DD step 248149999 load imb.: force 21.3% Step Time Lambda 248150000 4963000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96737e+03 1.18945e+04 1.75179e+01 5.74834e+01 -8.88581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37309e+04 -1.49556e+04 -1.22608e+05 3.00246e+04 -9.25832e+04 Temperature Pressure (bar) Constr. rmsd 2.94064e+02 -7.32822e+01 1.84722e-04 DD step 248154999 load imb.: force 23.8% Step Time Lambda 248155000 4963100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01683e+03 1.20581e+04 1.96291e+01 6.88559e+01 -8.95899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40787e+04 -1.50172e+04 -1.23522e+05 3.12203e+04 -9.23021e+04 Temperature Pressure (bar) Constr. rmsd 3.05775e+02 -1.84877e+01 2.01008e-04 DD step 248159999 load imb.: force 21.0% Step Time Lambda 248160000 4963200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19361e+03 1.19711e+04 1.35987e+01 6.16313e+01 -8.91528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43414e+04 -1.51156e+04 -1.23370e+05 3.14246e+04 -9.19453e+04 Temperature Pressure (bar) Constr. rmsd 3.07775e+02 4.52438e+01 1.98271e-04 DD step 248164999 load imb.: force 24.6% Step Time Lambda 248165000 4963300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06942e+03 1.21863e+04 1.50050e+01 5.33297e+01 -8.92758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47663e+04 -1.52880e+04 -1.24006e+05 3.04180e+04 -9.35880e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 7.51607e+01 1.93277e-04 DD step 248169999 load imb.: force 23.2% Step Time Lambda 248170000 4963400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14542e+03 1.17578e+04 1.27216e+01 7.75525e+01 -8.92854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42812e+04 -1.50224e+04 -1.23596e+05 3.05318e+04 -9.30638e+04 Temperature Pressure (bar) Constr. rmsd 2.99032e+02 3.14172e+01 1.92794e-04 DD step 248174999 load imb.: force 21.9% Step Time Lambda 248175000 4963500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92279e+03 1.18561e+04 1.62847e+01 7.98581e+01 -8.92251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36817e+04 -1.49475e+04 -1.22979e+05 3.03328e+04 -9.26465e+04 Temperature Pressure (bar) Constr. rmsd 2.97083e+02 -4.93307e+01 1.96206e-04 DD step 248179999 load imb.: force 24.4% Step Time Lambda 248180000 4963600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95646e+03 1.20970e+04 6.54363e+00 4.62488e+01 -8.93666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38827e+04 -1.50778e+04 -1.23221e+05 3.04707e+04 -9.27502e+04 Temperature Pressure (bar) Constr. rmsd 2.98433e+02 7.02738e+01 1.93836e-04 DD step 248184999 load imb.: force 22.0% Step Time Lambda 248185000 4963700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14048e+03 1.20159e+04 1.25607e+01 6.49666e+01 -8.90095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41157e+04 -1.50038e+04 -1.22895e+05 3.08073e+04 -9.20878e+04 Temperature Pressure (bar) Constr. rmsd 3.01730e+02 -6.07905e-01 2.04823e-04 Writing checkpoint, step 248187925 at Thu Apr 9 19:24:43 2015 DD step 248189999 load imb.: force 20.6% Step Time Lambda 248190000 4963800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14967e+03 1.17063e+04 1.13253e+01 5.75889e+01 -8.92615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35913e+04 -1.48500e+04 -1.22778e+05 3.06219e+04 -9.21559e+04 Temperature Pressure (bar) Constr. rmsd 2.99915e+02 -5.67529e+01 1.93922e-04 DD step 248194999 load imb.: force 21.5% Step Time Lambda 248195000 4963900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89818e+03 1.17855e+04 1.51023e+01 4.87498e+01 -8.96561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41775e+04 -1.49104e+04 -1.23996e+05 3.07806e+04 -9.32158e+04 Temperature Pressure (bar) Constr. rmsd 3.01468e+02 -1.30824e+01 1.99568e-04 DD step 248199999 load imb.: force 20.0% Step Time Lambda 248200000 4964000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07406e+03 1.21574e+04 2.93300e+01 5.81346e+01 -8.94612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45572e+04 -1.50322e+04 -1.23732e+05 3.04308e+04 -9.33010e+04 Temperature Pressure (bar) Constr. rmsd 2.98042e+02 -3.12897e+01 1.96653e-04 DD step 248204999 load imb.: force 21.8% Step Time Lambda 248205000 4964100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89397e+03 1.20275e+04 1.13587e+01 5.75930e+01 -8.94834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35704e+04 -1.50575e+04 -1.23121e+05 3.03191e+04 -9.28017e+04 Temperature Pressure (bar) Constr. rmsd 2.96948e+02 -1.85966e+01 2.02771e-04 DD step 248209999 load imb.: force 23.6% Step Time Lambda 248210000 4964200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22888e+03 1.18159e+04 8.90646e+00 9.11796e+01 -8.91479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35053e+04 -1.50483e+04 -1.22557e+05 3.06087e+04 -9.19480e+04 Temperature Pressure (bar) Constr. rmsd 2.99785e+02 6.54226e+01 1.92965e-04 DD step 248214999 load imb.: force 25.3% Step Time Lambda 248215000 4964300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98390e+03 1.18352e+04 1.57513e+01 6.02722e+01 -8.94093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36291e+04 -1.49566e+04 -1.23100e+05 3.08104e+04 -9.22894e+04 Temperature Pressure (bar) Constr. rmsd 3.01761e+02 -3.03392e+00 1.96381e-04 DD step 248219999 load imb.: force 22.8% Step Time Lambda 248220000 4964400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04124e+03 1.17222e+04 1.65967e+01 3.72930e+01 -8.94467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38534e+04 -1.50613e+04 -1.23544e+05 3.09289e+04 -9.26152e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 -9.36317e+00 2.12878e-04 DD step 248224999 load imb.: force 22.8% Step Time Lambda 248225000 4964500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87476e+03 1.18902e+04 5.55061e+00 4.47778e+01 -8.96666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40016e+04 -1.49905e+04 -1.23843e+05 3.07920e+04 -9.30513e+04 Temperature Pressure (bar) Constr. rmsd 3.01580e+02 -3.44510e+00 2.01382e-04 DD step 248229999 load imb.: force 22.7% Step Time Lambda 248230000 4964600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12511e+03 1.18278e+04 1.32188e+01 4.74028e+01 -8.93790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44687e+04 -1.51397e+04 -1.23974e+05 3.05712e+04 -9.34027e+04 Temperature Pressure (bar) Constr. rmsd 2.99418e+02 8.19595e+01 2.04632e-04 DD step 248234999 load imb.: force 28.5% Step Time Lambda 248235000 4964700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14731e+03 1.18048e+04 1.43931e+01 5.79731e+01 -8.93441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41345e+04 -1.50839e+04 -1.23538e+05 3.07933e+04 -9.27448e+04 Temperature Pressure (bar) Constr. rmsd 3.01593e+02 -1.97564e+01 2.03750e-04 DD step 248239999 load imb.: force 23.2% Step Time Lambda 248240000 4964800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06410e+03 1.19521e+04 1.58124e+01 7.10068e+01 -8.91370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43741e+04 -1.51623e+04 -1.23570e+05 3.05110e+04 -9.30593e+04 Temperature Pressure (bar) Constr. rmsd 2.98828e+02 2.68952e+01 2.01547e-04 DD step 248244999 load imb.: force 25.5% Step Time Lambda 248245000 4964900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93398e+03 1.19301e+04 1.71652e+01 6.27904e+01 -8.87945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44943e+04 -1.51595e+04 -1.23504e+05 3.05495e+04 -9.29547e+04 Temperature Pressure (bar) Constr. rmsd 2.99205e+02 1.60130e+02 1.92690e-04 DD step 248249999 load imb.: force 20.9% Step Time Lambda 248250000 4965000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98043e+03 1.18759e+04 1.47541e+01 5.31025e+01 -8.91464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35634e+04 -1.49902e+04 -1.22776e+05 3.06378e+04 -9.21381e+04 Temperature Pressure (bar) Constr. rmsd 3.00070e+02 7.97198e+00 1.99766e-04 DD step 248254999 load imb.: force 23.4% Step Time Lambda 248255000 4965100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07943e+03 1.17326e+04 1.43597e+01 4.66324e+01 -8.93577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38989e+04 -1.49434e+04 -1.23327e+05 3.05603e+04 -9.27667e+04 Temperature Pressure (bar) Constr. rmsd 2.99311e+02 5.91636e+00 1.90843e-04 DD step 248259999 load imb.: force 20.9% Step Time Lambda 248260000 4965200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00902e+03 1.17389e+04 1.02813e+01 4.14677e+01 -8.89612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33209e+04 -1.49049e+04 -1.22387e+05 3.07832e+04 -9.16041e+04 Temperature Pressure (bar) Constr. rmsd 3.01494e+02 6.31469e+01 1.98800e-04 DD step 248264999 load imb.: force 23.4% Step Time Lambda 248265000 4965300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04006e+03 1.20499e+04 1.47101e+01 6.06619e+01 -8.90282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48175e+04 -1.51432e+04 -1.23824e+05 3.04406e+04 -9.33830e+04 Temperature Pressure (bar) Constr. rmsd 2.98139e+02 9.62468e+01 1.98178e-04 DD step 248269999 load imb.: force 21.8% Step Time Lambda 248270000 4965400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05413e+03 1.18634e+04 2.49363e+01 6.21952e+01 -8.91946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40671e+04 -1.50352e+04 -1.23292e+05 3.11390e+04 -9.21532e+04 Temperature Pressure (bar) Constr. rmsd 3.04979e+02 -8.93296e+01 2.07284e-04 DD step 248274999 load imb.: force 22.0% Step Time Lambda 248275000 4965500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97710e+03 1.19691e+04 1.24269e+01 5.05956e+01 -8.86437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37172e+04 -1.51260e+04 -1.22478e+05 3.03687e+04 -9.21091e+04 Temperature Pressure (bar) Constr. rmsd 2.97434e+02 -6.98175e+01 2.02240e-04 DD step 248279999 load imb.: force 22.9% Step Time Lambda 248280000 4965600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02494e+03 1.20125e+04 2.02295e+01 6.67775e+01 -8.88080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41701e+04 -1.50468e+04 -1.22901e+05 3.03541e+04 -9.25465e+04 Temperature Pressure (bar) Constr. rmsd 2.97291e+02 5.04480e+01 1.98016e-04 DD step 248284999 load imb.: force 24.7% Step Time Lambda 248285000 4965700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09617e+03 1.19986e+04 6.66443e+00 7.11233e+01 -8.88753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39706e+04 -1.51267e+04 -1.22800e+05 3.07524e+04 -9.20476e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 -1.09759e+01 1.99707e-04 DD step 248289999 load imb.: force 21.0% Step Time Lambda 248290000 4965800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95486e+03 1.18820e+04 1.90116e+01 5.10820e+01 -8.92370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37236e+04 -1.49205e+04 -1.22974e+05 3.07955e+04 -9.21787e+04 Temperature Pressure (bar) Constr. rmsd 3.01614e+02 -5.05059e+01 1.95527e-04 DD step 248294999 load imb.: force 23.6% Step Time Lambda 248295000 4965900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20223e+03 1.19120e+04 1.13058e+01 4.69966e+01 -8.93664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39562e+04 -1.50432e+04 -1.23193e+05 3.08334e+04 -9.23600e+04 Temperature Pressure (bar) Constr. rmsd 3.01985e+02 -3.13010e+01 1.99791e-04 DD step 248299999 load imb.: force 21.8% Step Time Lambda 248300000 4966000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08969e+03 1.18208e+04 9.03063e+00 6.84633e+01 -8.93782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37404e+04 -1.50337e+04 -1.23164e+05 3.02746e+04 -9.28896e+04 Temperature Pressure (bar) Constr. rmsd 2.96513e+02 -2.84520e+01 1.88989e-04 DD step 248304999 load imb.: force 22.9% Step Time Lambda 248305000 4966100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04938e+03 1.17963e+04 2.46546e+01 4.81371e+01 -8.94373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37117e+04 -1.49256e+04 -1.23156e+05 3.07972e+04 -9.23589e+04 Temperature Pressure (bar) Constr. rmsd 3.01631e+02 -7.22280e+00 1.95731e-04 DD step 248309999 load imb.: force 23.8% Step Time Lambda 248310000 4966200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14189e+03 1.19882e+04 2.84340e+01 4.26035e+01 -8.93997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42909e+04 -1.51506e+04 -1.23640e+05 3.06214e+04 -9.30186e+04 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 -6.88872e+01 2.02045e-04 DD step 248314999 load imb.: force 20.0% Step Time Lambda 248315000 4966300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98427e+03 1.17092e+04 1.85100e+01 6.92967e+01 -8.97911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33949e+04 -1.50876e+04 -1.23492e+05 3.09225e+04 -9.25698e+04 Temperature Pressure (bar) Constr. rmsd 3.02858e+02 -8.07959e+01 1.90571e-04 DD step 248319999 load imb.: force 23.4% Step Time Lambda 248320000 4966400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12266e+03 1.19232e+04 1.77477e+01 7.28855e+01 -8.91215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43933e+04 -1.50474e+04 -1.23426e+05 3.08664e+04 -9.25593e+04 Temperature Pressure (bar) Constr. rmsd 3.02309e+02 1.31339e+01 1.86185e-04 DD step 248324999 load imb.: force 21.9% Step Time Lambda 248325000 4966500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99589e+03 1.18376e+04 2.03195e+01 6.26032e+01 -8.96831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36536e+04 -1.49858e+04 -1.23406e+05 3.03725e+04 -9.30336e+04 Temperature Pressure (bar) Constr. rmsd 2.97471e+02 5.61357e+01 2.06171e-04 DD step 248329999 load imb.: force 23.3% Step Time Lambda 248330000 4966600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05872e+03 1.19247e+04 2.87133e+01 5.89113e+01 -8.96035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39316e+04 -1.50708e+04 -1.23535e+05 2.98482e+04 -9.36866e+04 Temperature Pressure (bar) Constr. rmsd 2.92337e+02 8.25563e+01 2.10769e-04 DD step 248334999 load imb.: force 24.4% Step Time Lambda 248335000 4966700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18445e+03 1.18942e+04 1.36465e+01 4.79604e+01 -8.99974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38456e+04 -1.50370e+04 -1.23740e+05 3.07548e+04 -9.29850e+04 Temperature Pressure (bar) Constr. rmsd 3.01216e+02 -7.64853e+01 2.02395e-04 DD step 248339999 load imb.: force 22.5% Step Time Lambda 248340000 4966800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90346e+03 1.18565e+04 1.16752e+01 4.40879e+01 -8.95607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36647e+04 -1.49002e+04 -1.23310e+05 3.10256e+04 -9.22843e+04 Temperature Pressure (bar) Constr. rmsd 3.03868e+02 -2.18310e+01 2.01977e-04 DD step 248344999 load imb.: force 23.5% Step Time Lambda 248345000 4966900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15432e+03 1.18123e+04 2.53375e+01 4.36252e+01 -8.88013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39919e+04 -1.49189e+04 -1.22676e+05 3.06152e+04 -9.20612e+04 Temperature Pressure (bar) Constr. rmsd 2.99849e+02 2.65477e+01 1.95139e-04 DD step 248349999 load imb.: force 21.0% Step Time Lambda 248350000 4967000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10444e+03 1.18311e+04 2.25121e+01 7.40578e+01 -8.94167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40598e+04 -1.50105e+04 -1.23455e+05 3.06313e+04 -9.28235e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 1.08169e+01 1.91683e-04 DD step 248354999 load imb.: force 20.9% Step Time Lambda 248355000 4967100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.18583e+04 1.79777e+01 6.49251e+01 -8.93231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42003e+04 -1.51268e+04 -1.23629e+05 3.09364e+04 -9.26922e+04 Temperature Pressure (bar) Constr. rmsd 3.02995e+02 -2.51321e+01 1.87321e-04 DD step 248359999 load imb.: force 23.1% Step Time Lambda 248360000 4967200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18240e+03 1.18839e+04 2.58453e+01 5.17439e+01 -8.92383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39243e+04 -1.51211e+04 -1.23140e+05 3.02566e+04 -9.28832e+04 Temperature Pressure (bar) Constr. rmsd 2.96336e+02 3.08706e+00 2.03415e-04 DD step 248364999 load imb.: force 24.8% Step Time Lambda 248365000 4967300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93323e+03 1.18939e+04 2.23352e+01 6.93480e+01 -8.92477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42980e+04 -1.50040e+04 -1.23631e+05 3.03114e+04 -9.33194e+04 Temperature Pressure (bar) Constr. rmsd 2.96873e+02 -1.23709e+01 2.00609e-04 DD step 248369999 load imb.: force 23.4% Step Time Lambda 248370000 4967400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06467e+03 1.19284e+04 5.49986e+00 5.03787e+01 -8.99069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40888e+04 -1.50055e+04 -1.23952e+05 3.07814e+04 -9.31708e+04 Temperature Pressure (bar) Constr. rmsd 3.01477e+02 1.74867e+00 2.18193e-04 DD step 248374999 load imb.: force 23.7% Step Time Lambda 248375000 4967500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03695e+03 1.16941e+04 2.28231e+01 8.24527e+01 -8.96267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38797e+04 -1.49457e+04 -1.23616e+05 3.04563e+04 -9.31595e+04 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 1.86708e+01 2.05049e-04 DD step 248379999 load imb.: force 22.7% Step Time Lambda 248380000 4967600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85517e+03 1.18126e+04 1.15055e+01 5.17165e+01 -8.88328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35039e+04 -1.49163e+04 -1.22522e+05 3.02436e+04 -9.22784e+04 Temperature Pressure (bar) Constr. rmsd 2.96209e+02 -5.84559e+01 1.98504e-04 DD step 248384999 load imb.: force 23.3% Step Time Lambda 248385000 4967700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83392e+03 1.19029e+04 1.25501e+01 4.77461e+01 -8.94168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34574e+04 -1.49022e+04 -1.22979e+05 3.02428e+04 -9.27365e+04 Temperature Pressure (bar) Constr. rmsd 2.96201e+02 -2.61476e+01 1.82007e-04 DD step 248389999 load imb.: force 24.3% Step Time Lambda 248390000 4967800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15699e+03 1.20348e+04 2.59422e+01 5.99757e+01 -8.98091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43036e+04 -1.51065e+04 -1.23941e+05 3.05462e+04 -9.33953e+04 Temperature Pressure (bar) Constr. rmsd 2.99172e+02 -1.92554e+01 2.04918e-04 DD step 248394999 load imb.: force 22.6% Step Time Lambda 248395000 4967900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18345e+03 1.19956e+04 1.19925e+01 5.51019e+01 -8.88978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42507e+04 -1.52665e+04 -1.23169e+05 3.09693e+04 -9.21995e+04 Temperature Pressure (bar) Constr. rmsd 3.03317e+02 6.54267e+01 2.02519e-04 DD step 248399999 load imb.: force 23.8% Step Time Lambda 248400000 4968000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15622e+03 1.22015e+04 2.56309e+01 5.88094e+01 -8.90386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45166e+04 -1.52754e+04 -1.23389e+05 3.00766e+04 -9.33119e+04 Temperature Pressure (bar) Constr. rmsd 2.94574e+02 2.34862e+01 1.82364e-04 DD step 248404999 load imb.: force 23.8% Step Time Lambda 248405000 4968100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99121e+03 1.17126e+04 1.85049e+01 5.43312e+01 -8.96032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35201e+04 -1.48354e+04 -1.23182e+05 3.05739e+04 -9.26082e+04 Temperature Pressure (bar) Constr. rmsd 2.99444e+02 6.31164e+01 1.92401e-04 DD step 248409999 load imb.: force 21.8% Step Time Lambda 248410000 4968200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85025e+03 1.19096e+04 1.28257e+01 6.77743e+01 -8.96905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37021e+04 -1.49289e+04 -1.23481e+05 3.04429e+04 -9.30382e+04 Temperature Pressure (bar) Constr. rmsd 2.98161e+02 1.19144e+01 1.88548e-04 DD step 248414999 load imb.: force 25.3% Step Time Lambda 248415000 4968300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95859e+03 1.16697e+04 2.30978e+01 7.95005e+01 -8.93276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37008e+04 -1.49543e+04 -1.23252e+05 3.10970e+04 -9.21548e+04 Temperature Pressure (bar) Constr. rmsd 3.04568e+02 3.75607e+00 2.08918e-04 DD step 248419999 load imb.: force 23.2% Step Time Lambda 248420000 4968400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22457e+03 1.19583e+04 2.69493e+01 8.27558e+01 -8.96402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39055e+04 -1.51637e+04 -1.23417e+05 3.11064e+04 -9.23104e+04 Temperature Pressure (bar) Constr. rmsd 3.04659e+02 -8.50149e+01 2.00733e-04 DD step 248424999 load imb.: force 20.5% Step Time Lambda 248425000 4968500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98213e+03 1.18896e+04 1.15413e+01 5.50269e+01 -8.87021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39929e+04 -1.48873e+04 -1.22644e+05 3.05894e+04 -9.20546e+04 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 7.17577e+01 2.06411e-04 DD step 248429999 load imb.: force 22.1% Step Time Lambda 248430000 4968600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16104e+03 1.18295e+04 1.37093e+01 5.32298e+01 -8.92245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42135e+04 -1.51080e+04 -1.23489e+05 3.06203e+04 -9.28683e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 6.47331e+01 2.07718e-04 DD step 248434999 load imb.: force 21.2% Step Time Lambda 248435000 4968700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13788e+03 1.19449e+04 3.13986e+01 6.06067e+01 -8.93945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40195e+04 -1.51668e+04 -1.23406e+05 3.06200e+04 -9.27859e+04 Temperature Pressure (bar) Constr. rmsd 2.99896e+02 3.62548e+01 1.99871e-04 DD step 248439999 load imb.: force 21.8% Step Time Lambda 248440000 4968800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06722e+03 1.18674e+04 1.66760e+01 5.25724e+01 -8.94939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37613e+04 -1.50461e+04 -1.23297e+05 3.05796e+04 -9.27178e+04 Temperature Pressure (bar) Constr. rmsd 2.99500e+02 -4.21835e+00 1.94860e-04 DD step 248444999 load imb.: force 25.1% Step Time Lambda 248445000 4968900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06489e+03 1.19568e+04 2.52362e+01 9.18597e+01 -8.97996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37834e+04 -1.50818e+04 -1.23526e+05 3.04508e+04 -9.30752e+04 Temperature Pressure (bar) Constr. rmsd 2.98239e+02 5.23902e+01 2.00441e-04 DD step 248449999 load imb.: force 24.6% Step Time Lambda 248450000 4969000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90718e+03 1.17641e+04 1.78900e+01 7.08269e+01 -8.91522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38581e+04 -1.49799e+04 -1.23230e+05 3.08287e+04 -9.24015e+04 Temperature Pressure (bar) Constr. rmsd 3.01939e+02 -4.24340e+01 1.96871e-04 DD step 248454999 load imb.: force 25.0% Step Time Lambda 248455000 4969100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95158e+03 1.18893e+04 1.55975e+01 5.33500e+01 -8.91249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41400e+04 -1.50574e+04 -1.23412e+05 3.09936e+04 -9.24187e+04 Temperature Pressure (bar) Constr. rmsd 3.03555e+02 3.44590e+00 2.01787e-04 DD step 248459999 load imb.: force 27.7% Step Time Lambda 248460000 4969200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09908e+03 1.18485e+04 1.35101e+01 6.96553e+01 -8.93711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39667e+04 -1.50703e+04 -1.23377e+05 3.05293e+04 -9.28480e+04 Temperature Pressure (bar) Constr. rmsd 2.99007e+02 4.46715e+01 1.98741e-04 DD step 248464999 load imb.: force 22.4% Step Time Lambda 248465000 4969300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01001e+03 1.18876e+04 9.10781e+00 5.50537e+01 -8.90903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42330e+04 -1.50529e+04 -1.23414e+05 3.07312e+04 -9.26832e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 4.15123e+01 1.94685e-04 DD step 248469999 load imb.: force 25.1% Step Time Lambda 248470000 4969400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15100e+03 1.18927e+04 2.95591e+01 5.72438e+01 -8.97999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41207e+04 -1.51195e+04 -1.23909e+05 3.08206e+04 -9.30889e+04 Temperature Pressure (bar) Constr. rmsd 3.01860e+02 -3.32662e+00 1.95845e-04 DD step 248474999 load imb.: force 20.4% Step Time Lambda 248475000 4969500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99835e+03 1.17757e+04 1.55030e+01 6.67514e+01 -8.94324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37921e+04 -1.49423e+04 -1.23310e+05 3.05538e+04 -9.27567e+04 Temperature Pressure (bar) Constr. rmsd 2.99248e+02 8.03157e+00 2.07283e-04 DD step 248479999 load imb.: force 26.2% Step Time Lambda 248480000 4969600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19373e+03 1.19976e+04 2.08225e+01 5.94063e+01 -8.94536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43020e+04 -1.51432e+04 -1.23627e+05 3.06367e+04 -9.29905e+04 Temperature Pressure (bar) Constr. rmsd 3.00059e+02 3.48560e+01 2.01471e-04 DD step 248484999 load imb.: force 26.9% Step Time Lambda 248485000 4969700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01190e+03 1.19137e+04 1.26155e+01 5.82399e+01 -8.90774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37846e+04 -1.50456e+04 -1.22911e+05 3.10295e+04 -9.18815e+04 Temperature Pressure (bar) Constr. rmsd 3.03906e+02 1.74797e+01 2.07381e-04 DD step 248489999 load imb.: force 29.2% Step Time Lambda 248490000 4969800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14167e+03 1.21308e+04 2.95365e+01 4.54880e+01 -8.90608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45716e+04 -1.51691e+04 -1.23454e+05 3.10158e+04 -9.24382e+04 Temperature Pressure (bar) Constr. rmsd 3.03772e+02 6.63913e+01 1.98848e-04 DD step 248494999 load imb.: force 20.6% Step Time Lambda 248495000 4969900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16934e+03 1.18329e+04 1.48042e+01 5.60269e+01 -8.89093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37949e+04 -1.51154e+04 -1.22747e+05 3.02168e+04 -9.25298e+04 Temperature Pressure (bar) Constr. rmsd 2.95946e+02 2.37709e+01 1.97435e-04 DD step 248499999 load imb.: force 23.2% Step Time Lambda 248500000 4970000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29699e+03 1.19593e+04 1.31295e+01 7.36949e+01 -8.92925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42849e+04 -1.51473e+04 -1.23382e+05 3.09337e+04 -9.24479e+04 Temperature Pressure (bar) Constr. rmsd 3.02968e+02 8.49247e+01 1.94279e-04 DD step 248504999 load imb.: force 21.7% Step Time Lambda 248505000 4970100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90088e+03 1.16439e+04 7.73292e+00 6.63807e+01 -8.95454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36829e+04 -1.48836e+04 -1.23493e+05 3.12907e+04 -9.22024e+04 Temperature Pressure (bar) Constr. rmsd 3.06464e+02 5.68125e+01 2.06248e-04 DD step 248509999 load imb.: force 23.8% Step Time Lambda 248510000 4970200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13361e+03 1.19705e+04 1.03035e+01 6.18003e+01 -8.94613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35780e+04 -1.50726e+04 -1.22936e+05 3.06532e+04 -9.22825e+04 Temperature Pressure (bar) Constr. rmsd 3.00221e+02 -6.84985e+01 2.16721e-04 DD step 248514999 load imb.: force 21.1% Step Time Lambda 248515000 4970300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77697e+03 1.19344e+04 3.19474e+01 4.72625e+01 -8.91528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44960e+04 -1.49105e+04 -1.23769e+05 3.05701e+04 -9.31985e+04 Temperature Pressure (bar) Constr. rmsd 2.99407e+02 -1.14611e+02 1.95708e-04 DD step 248519999 load imb.: force 24.5% Step Time Lambda 248520000 4970400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15814e+03 1.20290e+04 1.77186e+01 6.08864e+01 -8.96420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40564e+04 -1.51816e+04 -1.23614e+05 3.08447e+04 -9.27696e+04 Temperature Pressure (bar) Constr. rmsd 3.02096e+02 -1.55211e+01 2.00894e-04 DD step 248524999 load imb.: force 19.2% Step Time Lambda 248525000 4970500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08912e+03 1.15932e+04 1.82626e+01 5.48636e+01 -8.93734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38507e+04 -1.48969e+04 -1.23366e+05 3.03128e+04 -9.30529e+04 Temperature Pressure (bar) Constr. rmsd 2.96887e+02 5.81127e+01 1.91487e-04 DD step 248529999 load imb.: force 23.8% Step Time Lambda 248530000 4970600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96489e+03 1.18199e+04 1.88656e+01 5.25639e+01 -8.97667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36625e+04 -1.49713e+04 -1.23544e+05 3.04708e+04 -9.30734e+04 Temperature Pressure (bar) Constr. rmsd 2.98435e+02 3.86063e+00 1.99748e-04 DD step 248534999 load imb.: force 23.1% Step Time Lambda 248535000 4970700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97656e+03 1.19168e+04 1.81843e+01 4.95240e+01 -8.93431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37495e+04 -1.50253e+04 -1.23157e+05 3.07181e+04 -9.24388e+04 Temperature Pressure (bar) Constr. rmsd 3.00856e+02 6.99045e+00 1.98894e-04 DD step 248539999 load imb.: force 20.7% Step Time Lambda 248540000 4970800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10036e+03 1.18034e+04 2.67613e+01 7.97161e+01 -8.93174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37872e+04 -1.50075e+04 -1.23102e+05 3.06303e+04 -9.24716e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 -6.63619e+01 1.95836e-04 DD step 248544999 load imb.: force 24.0% Step Time Lambda 248545000 4970900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01547e+03 1.18460e+04 3.26552e+01 5.72682e+01 -8.93678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36785e+04 -1.49874e+04 -1.23082e+05 3.04041e+04 -9.26782e+04 Temperature Pressure (bar) Constr. rmsd 2.97781e+02 -3.21790e+00 1.89185e-04 DD step 248549999 load imb.: force 25.2% Step Time Lambda 248550000 4971000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20253e+03 1.18998e+04 1.29205e+01 5.63795e+01 -9.01912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41298e+04 -1.51962e+04 -1.24346e+05 3.01629e+04 -9.41827e+04 Temperature Pressure (bar) Constr. rmsd 2.95419e+02 -2.65422e+01 1.87861e-04 DD step 248554999 load imb.: force 21.3% Step Time Lambda 248555000 4971100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09082e+03 1.18856e+04 2.68542e+01 4.92310e+01 -8.89174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42923e+04 -1.51257e+04 -1.23283e+05 3.06998e+04 -9.25830e+04 Temperature Pressure (bar) Constr. rmsd 3.00678e+02 -7.40126e+01 2.20201e-04 DD step 248559999 load imb.: force 22.5% Step Time Lambda 248560000 4971200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09467e+03 1.20472e+04 2.34879e+01 5.26274e+01 -8.91344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41399e+04 -1.50947e+04 -1.23151e+05 3.05422e+04 -9.26089e+04 Temperature Pressure (bar) Constr. rmsd 2.99133e+02 1.26849e+01 2.05745e-04 DD step 248564999 load imb.: force 23.1% Step Time Lambda 248565000 4971300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06317e+03 1.18705e+04 1.87754e+01 9.99884e+01 -8.91459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40942e+04 -1.50006e+04 -1.23188e+05 3.03217e+04 -9.28666e+04 Temperature Pressure (bar) Constr. rmsd 2.96974e+02 8.12793e+01 1.94981e-04 DD step 248569999 load imb.: force 23.5% Step Time Lambda 248570000 4971400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12705e+03 1.18011e+04 1.82232e+01 5.36626e+01 -8.93531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32855e+04 -1.50057e+04 -1.22644e+05 3.04935e+04 -9.21507e+04 Temperature Pressure (bar) Constr. rmsd 2.98656e+02 -2.86127e+01 2.06413e-04 DD step 248574999 load imb.: force 22.2% Step Time Lambda 248575000 4971500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10430e+03 1.17460e+04 2.32921e+01 5.47912e+01 -8.97857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35792e+04 -1.49743e+04 -1.23411e+05 3.02659e+04 -9.31450e+04 Temperature Pressure (bar) Constr. rmsd 2.96427e+02 -5.69724e+01 1.97764e-04 DD step 248579999 load imb.: force 27.8% Step Time Lambda 248580000 4971600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14957e+03 1.18329e+04 1.70286e+01 7.80903e+01 -8.95627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34899e+04 -1.50410e+04 -1.23016e+05 3.07545e+04 -9.22616e+04 Temperature Pressure (bar) Constr. rmsd 3.01212e+02 7.98693e+00 1.92112e-04 DD step 248584999 load imb.: force 22.0% Step Time Lambda 248585000 4971700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10529e+03 1.19440e+04 2.27412e+01 8.40379e+01 -8.91577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38265e+04 -1.51506e+04 -1.22979e+05 3.09522e+04 -9.20264e+04 Temperature Pressure (bar) Constr. rmsd 3.03150e+02 7.40223e+01 1.98983e-04 DD step 248589999 load imb.: force 23.3% Step Time Lambda 248590000 4971800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10787e+03 1.18217e+04 3.06915e+01 7.39208e+01 -8.93981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38314e+04 -1.50320e+04 -1.23227e+05 3.04395e+04 -9.27878e+04 Temperature Pressure (bar) Constr. rmsd 2.98128e+02 4.65813e+01 1.95299e-04 DD step 248594999 load imb.: force 25.4% Step Time Lambda 248595000 4971900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08152e+03 1.18259e+04 1.51170e+01 5.71929e+01 -8.92632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35406e+04 -1.49911e+04 -1.22815e+05 3.06260e+04 -9.21892e+04 Temperature Pressure (bar) Constr. rmsd 2.99954e+02 -2.55594e+01 1.97259e-04 DD step 248599999 load imb.: force 22.8% Step Time Lambda 248600000 4972000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93610e+03 1.17912e+04 2.37813e+01 5.76698e+01 -8.87118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37079e+04 -1.50665e+04 -1.22677e+05 2.98737e+04 -9.28037e+04 Temperature Pressure (bar) Constr. rmsd 2.92586e+02 -2.15156e+01 1.99979e-04 DD step 248604999 load imb.: force 21.2% Step Time Lambda 248605000 4972100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91834e+03 1.18053e+04 1.61198e+01 6.63326e+01 -8.89081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37619e+04 -1.48736e+04 -1.22738e+05 3.05499e+04 -9.21877e+04 Temperature Pressure (bar) Constr. rmsd 2.99209e+02 5.71204e+01 1.98020e-04 DD step 248609999 load imb.: force 22.6% Step Time Lambda 248610000 4972200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94147e+03 1.20623e+04 2.15594e+01 5.79929e+01 -8.93693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44465e+04 -1.50481e+04 -1.23781e+05 3.03930e+04 -9.33875e+04 Temperature Pressure (bar) Constr. rmsd 2.97672e+02 -7.37234e+01 1.94560e-04 DD step 248614999 load imb.: force 24.4% Step Time Lambda 248615000 4972300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93167e+03 1.18757e+04 2.00487e+01 6.88095e+01 -8.93456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36552e+04 -1.50329e+04 -1.23137e+05 3.08533e+04 -9.22841e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 -1.17889e+02 1.96168e-04 DD step 248619999 load imb.: force 25.1% Step Time Lambda 248620000 4972400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12930e+03 1.19157e+04 1.57693e+01 5.49776e+01 -8.97459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41385e+04 -1.51707e+04 -1.23939e+05 3.06390e+04 -9.33004e+04 Temperature Pressure (bar) Constr. rmsd 3.00081e+02 1.26739e+02 1.86488e-04 DD step 248624999 load imb.: force 23.2% Step Time Lambda 248625000 4972500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83230e+03 1.17641e+04 2.57628e+01 5.35356e+01 -8.88596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31784e+04 -1.47755e+04 -1.22138e+05 3.02715e+04 -9.18663e+04 Temperature Pressure (bar) Constr. rmsd 2.96482e+02 -1.00990e+02 1.91096e-04 DD step 248629999 load imb.: force 23.8% Step Time Lambda 248630000 4972600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97697e+03 1.20958e+04 2.65478e+01 5.75692e+01 -8.92615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38657e+04 -1.49708e+04 -1.22941e+05 3.07562e+04 -9.21850e+04 Temperature Pressure (bar) Constr. rmsd 3.01229e+02 2.29893e+01 1.99928e-04 DD step 248634999 load imb.: force 24.5% Step Time Lambda 248635000 4972700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23425e+03 1.18088e+04 2.85963e+01 5.72086e+01 -8.93891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37996e+04 -1.49534e+04 -1.23013e+05 3.03673e+04 -9.26460e+04 Temperature Pressure (bar) Constr. rmsd 2.97421e+02 4.93692e+01 2.03493e-04 DD step 248639999 load imb.: force 20.4% Step Time Lambda 248640000 4972800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08111e+03 1.19796e+04 1.17707e+01 6.82649e+01 -8.92273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37584e+04 -1.49458e+04 -1.22791e+05 3.06432e+04 -9.21474e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 3.78944e+00 1.95312e-04 DD step 248644999 load imb.: force 23.4% Step Time Lambda 248645000 4972900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06343e+03 1.22914e+04 2.17782e+01 7.60182e+01 -8.95818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43891e+04 -1.51354e+04 -1.23654e+05 3.03625e+04 -9.32912e+04 Temperature Pressure (bar) Constr. rmsd 2.97373e+02 1.20327e+01 1.98945e-04 Writing checkpoint, step 248649600 at Thu Apr 9 19:39:43 2015 DD step 248649999 load imb.: force 20.0% Step Time Lambda 248650000 4973000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12688e+03 1.19541e+04 2.15530e+01 6.79051e+01 -8.94391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37531e+04 -1.49344e+04 -1.22956e+05 3.11659e+04 -9.17902e+04 Temperature Pressure (bar) Constr. rmsd 3.05242e+02 4.03484e+01 1.99459e-04 DD step 248654999 load imb.: force 22.5% Step Time Lambda 248655000 4973100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05620e+03 1.20193e+04 1.81525e+01 6.89704e+01 -8.95400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39568e+04 -1.50534e+04 -1.23388e+05 3.05840e+04 -9.28035e+04 Temperature Pressure (bar) Constr. rmsd 2.99543e+02 -3.51404e+01 1.98189e-04 DD step 248659999 load imb.: force 23.1% Step Time Lambda 248660000 4973200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37462e+03 1.18339e+04 1.60986e+01 5.86456e+01 -8.98182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36023e+04 -1.50999e+04 -1.23237e+05 3.11835e+04 -9.20536e+04 Temperature Pressure (bar) Constr. rmsd 3.05415e+02 1.22328e+01 2.02101e-04 DD step 248664999 load imb.: force 20.8% Step Time Lambda 248665000 4973300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12324e+03 1.18834e+04 2.37077e+01 5.91232e+01 -8.89522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40262e+04 -1.49638e+04 -1.22853e+05 3.11538e+04 -9.16989e+04 Temperature Pressure (bar) Constr. rmsd 3.05123e+02 1.21988e+01 2.15662e-04 DD step 248669999 load imb.: force 22.5% Step Time Lambda 248670000 4973400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16631e+03 1.20514e+04 2.76224e+01 5.62978e+01 -8.93804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39071e+04 -1.51755e+04 -1.23161e+05 3.06576e+04 -9.25037e+04 Temperature Pressure (bar) Constr. rmsd 3.00264e+02 -6.38872e+01 1.93934e-04 DD step 248674999 load imb.: force 24.2% Step Time Lambda 248675000 4973500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14309e+03 1.20119e+04 2.17965e+01 4.94950e+01 -8.99881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33376e+04 -1.49838e+04 -1.23083e+05 3.00670e+04 -9.30162e+04 Temperature Pressure (bar) Constr. rmsd 2.94480e+02 -2.34188e+01 1.82513e-04 DD step 248679999 load imb.: force 21.0% Step Time Lambda 248680000 4973600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88159e+03 1.19288e+04 2.00035e+01 8.84240e+01 -8.89504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41316e+04 -1.48487e+04 -1.23012e+05 3.06906e+04 -9.23212e+04 Temperature Pressure (bar) Constr. rmsd 3.00587e+02 3.91304e+01 1.94922e-04 DD step 248684999 load imb.: force 21.7% Step Time Lambda 248685000 4973700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30075e+03 1.17911e+04 1.81622e+01 5.47523e+01 -8.93418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39256e+04 -1.51385e+04 -1.23241e+05 3.04443e+04 -9.27969e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 -5.83239e+01 1.81063e-04 DD step 248689999 load imb.: force 24.5% Step Time Lambda 248690000 4973800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16951e+03 1.18141e+04 1.49550e+01 6.06974e+01 -8.96572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34963e+04 -1.50578e+04 -1.23152e+05 3.03429e+04 -9.28091e+04 Temperature Pressure (bar) Constr. rmsd 2.97182e+02 -9.86192e+00 1.91466e-04 DD step 248694999 load imb.: force 25.4% Step Time Lambda 248695000 4973900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12767e+03 1.16473e+04 1.10383e+01 5.37068e+01 -8.95653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33776e+04 -1.49798e+04 -1.23083e+05 3.06653e+04 -9.24178e+04 Temperature Pressure (bar) Constr. rmsd 3.00339e+02 -1.82809e+01 2.02210e-04 DD step 248699999 load imb.: force 22.8% Step Time Lambda 248700000 4974000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00929e+03 1.18227e+04 2.33062e+01 5.12627e+01 -8.95446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39861e+04 -1.49426e+04 -1.23567e+05 3.08674e+04 -9.26993e+04 Temperature Pressure (bar) Constr. rmsd 3.02319e+02 -1.15462e+02 1.88373e-04 DD step 248704999 load imb.: force 25.0% Step Time Lambda 248705000 4974100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14150e+03 1.17815e+04 1.74759e+01 6.22915e+01 -8.94393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36886e+04 -1.50035e+04 -1.23129e+05 3.05445e+04 -9.25841e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 1.00367e+02 1.94394e-04 DD step 248709999 load imb.: force 21.9% Step Time Lambda 248710000 4974200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17535e+03 1.18745e+04 2.01095e+01 5.96050e+01 -8.90451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42626e+04 -1.50134e+04 -1.23192e+05 3.05897e+04 -9.26019e+04 Temperature Pressure (bar) Constr. rmsd 2.99599e+02 -1.62904e+00 2.04037e-04 DD step 248714999 load imb.: force 24.4% Step Time Lambda 248715000 4974300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08216e+03 1.20010e+04 8.73265e+00 6.53667e+01 -8.94368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38836e+04 -1.51655e+04 -1.23329e+05 3.01718e+04 -9.31569e+04 Temperature Pressure (bar) Constr. rmsd 2.95506e+02 -7.13946e+00 1.93160e-04 DD step 248719999 load imb.: force 19.9% Step Time Lambda 248720000 4974400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90846e+03 1.18399e+04 2.62911e+01 6.42361e+01 -8.96441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36088e+04 -1.49913e+04 -1.23405e+05 3.07987e+04 -9.26066e+04 Temperature Pressure (bar) Constr. rmsd 3.01646e+02 -9.36959e+00 1.94277e-04 DD step 248724999 load imb.: force 20.5% Step Time Lambda 248725000 4974500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03694e+03 1.17792e+04 2.22587e+01 7.41045e+01 -8.95396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32402e+04 -1.49389e+04 -1.22806e+05 3.06137e+04 -9.21925e+04 Temperature Pressure (bar) Constr. rmsd 2.99834e+02 -8.02311e+01 1.97829e-04 DD step 248729999 load imb.: force 22.3% Step Time Lambda 248730000 4974600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05382e+03 1.19618e+04 1.38774e+01 6.47387e+01 -8.91678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44418e+04 -1.51638e+04 -1.23679e+05 3.04298e+04 -9.32494e+04 Temperature Pressure (bar) Constr. rmsd 2.98032e+02 8.55682e+01 1.89442e-04 DD step 248734999 load imb.: force 20.9% Step Time Lambda 248735000 4974700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18044e+03 1.17637e+04 1.64286e+01 5.04776e+01 -8.99254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34302e+04 -1.49671e+04 -1.23312e+05 3.08295e+04 -9.24821e+04 Temperature Pressure (bar) Constr. rmsd 3.01948e+02 -4.86712e+01 1.96301e-04 DD step 248739999 load imb.: force 26.6% Step Time Lambda 248740000 4974800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00171e+03 1.18433e+04 1.39308e+01 6.76796e+01 -8.90208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47749e+04 -1.50911e+04 -1.23960e+05 3.09492e+04 -9.30110e+04 Temperature Pressure (bar) Constr. rmsd 3.03120e+02 4.71577e+01 1.89365e-04 DD step 248744999 load imb.: force 22.5% Step Time Lambda 248745000 4974900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97033e+03 1.20319e+04 2.04393e+01 5.59764e+01 -8.93025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42587e+04 -1.50232e+04 -1.23506e+05 3.02092e+04 -9.32966e+04 Temperature Pressure (bar) Constr. rmsd 2.95873e+02 -2.73310e+01 1.93680e-04 DD step 248749999 load imb.: force 22.2% Step Time Lambda 248750000 4975000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06492e+03 1.17826e+04 2.48709e+01 5.74648e+01 -8.91764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33714e+04 -1.49960e+04 -1.22614e+05 3.08043e+04 -9.18097e+04 Temperature Pressure (bar) Constr. rmsd 3.01700e+02 -1.71457e+01 1.95092e-04 DD step 248754999 load imb.: force 23.9% Step Time Lambda 248755000 4975100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88422e+03 1.18845e+04 2.17420e+01 5.50870e+01 -8.88585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42929e+04 -1.48765e+04 -1.23182e+05 3.08403e+04 -9.23421e+04 Temperature Pressure (bar) Constr. rmsd 3.02053e+02 3.92891e+00 2.04907e-04 DD step 248759999 load imb.: force 23.6% Step Time Lambda 248760000 4975200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04035e+03 1.18032e+04 1.87589e+01 6.68282e+01 -8.92185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31563e+04 -1.49525e+04 -1.22398e+05 3.06533e+04 -9.17448e+04 Temperature Pressure (bar) Constr. rmsd 3.00222e+02 -1.01275e+01 1.98684e-04 DD step 248764999 load imb.: force 25.3% Step Time Lambda 248765000 4975300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99921e+03 1.17688e+04 2.64600e+01 5.97235e+01 -8.98408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37226e+04 -1.50050e+04 -1.23714e+05 3.05234e+04 -9.31908e+04 Temperature Pressure (bar) Constr. rmsd 2.98949e+02 -5.99515e+00 1.91907e-04 DD step 248769999 load imb.: force 27.8% Step Time Lambda 248770000 4975400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83894e+03 1.20005e+04 1.00642e+01 6.04383e+01 -8.82813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43587e+04 -1.49989e+04 -1.22729e+05 3.10784e+04 -9.16505e+04 Temperature Pressure (bar) Constr. rmsd 3.04386e+02 3.40494e+01 1.97060e-04 DD step 248774999 load imb.: force 19.6% Step Time Lambda 248775000 4975500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14956e+03 1.17759e+04 1.31184e+01 6.29315e+01 -8.88833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41132e+04 -1.49923e+04 -1.22987e+05 3.03976e+04 -9.25899e+04 Temperature Pressure (bar) Constr. rmsd 2.97717e+02 -7.81154e+01 1.91501e-04 DD step 248779999 load imb.: force 21.7% Step Time Lambda 248780000 4975600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04299e+03 1.19926e+04 1.05354e+01 6.88495e+01 -8.88614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43257e+04 -1.51118e+04 -1.23184e+05 3.05771e+04 -9.26068e+04 Temperature Pressure (bar) Constr. rmsd 2.99475e+02 2.20844e+01 2.06459e-04 DD step 248784999 load imb.: force 23.4% Step Time Lambda 248785000 4975700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93581e+03 1.20145e+04 1.98856e+01 5.25640e+01 -8.91810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37395e+04 -1.49604e+04 -1.22858e+05 3.01774e+04 -9.26806e+04 Temperature Pressure (bar) Constr. rmsd 2.95561e+02 3.52567e+00 1.98573e-04 DD step 248789999 load imb.: force 25.7% Step Time Lambda 248790000 4975800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06141e+03 1.19463e+04 1.55735e+01 6.99206e+01 -8.92291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42785e+04 -1.50113e+04 -1.23426e+05 3.02677e+04 -9.31581e+04 Temperature Pressure (bar) Constr. rmsd 2.96445e+02 -3.08593e+01 2.01417e-04 DD step 248794999 load imb.: force 21.6% Step Time Lambda 248795000 4975900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06975e+03 1.18445e+04 9.83061e+00 5.24071e+01 -8.94739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41750e+04 -1.50274e+04 -1.23700e+05 3.09518e+04 -9.27481e+04 Temperature Pressure (bar) Constr. rmsd 3.03145e+02 8.89714e+00 2.02819e-04 DD step 248799999 load imb.: force 22.8% Step Time Lambda 248800000 4976000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03252e+03 1.16809e+04 1.79023e+01 6.39487e+01 -9.03196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38640e+04 -1.50638e+04 -1.24452e+05 3.06248e+04 -9.38272e+04 Temperature Pressure (bar) Constr. rmsd 2.99943e+02 -2.78670e+01 1.88312e-04 DD step 248804999 load imb.: force 24.5% Step Time Lambda 248805000 4976100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11036e+03 1.18893e+04 2.49704e+01 7.96085e+01 -8.94817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39211e+04 -1.50692e+04 -1.23368e+05 3.08904e+04 -9.24774e+04 Temperature Pressure (bar) Constr. rmsd 3.02544e+02 4.61562e+01 1.95635e-04 DD step 248809999 load imb.: force 28.5% Step Time Lambda 248810000 4976200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11707e+03 1.18644e+04 2.47949e+01 7.31075e+01 -8.90340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38842e+04 -1.50768e+04 -1.22916e+05 3.01921e+04 -9.27235e+04 Temperature Pressure (bar) Constr. rmsd 2.95705e+02 -7.37998e+01 1.93122e-04 DD step 248814999 load imb.: force 22.2% Step Time Lambda 248815000 4976300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14081e+03 1.18191e+04 2.80597e+01 6.52068e+01 -8.90686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44558e+04 -1.50673e+04 -1.23538e+05 3.07272e+04 -9.28113e+04 Temperature Pressure (bar) Constr. rmsd 3.00945e+02 1.19814e+02 1.86351e-04 DD step 248819999 load imb.: force 22.4% Step Time Lambda 248820000 4976400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21455e+03 1.18726e+04 2.19030e+01 7.26631e+01 -8.98768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31884e+04 -1.49254e+04 -1.22809e+05 3.03693e+04 -9.24396e+04 Temperature Pressure (bar) Constr. rmsd 2.97441e+02 -2.94122e+01 1.89896e-04 DD step 248824999 load imb.: force 22.1% Step Time Lambda 248825000 4976500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13012e+03 1.18821e+04 1.28692e+01 5.11024e+01 -8.94657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41769e+04 -1.50528e+04 -1.23619e+05 3.05759e+04 -9.30434e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 1.18274e+01 1.97598e-04 DD step 248829999 load imb.: force 20.6% Step Time Lambda 248830000 4976600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97342e+03 1.17059e+04 2.11167e+01 8.60806e+01 -8.95931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.29814e+04 -1.50050e+04 -1.22793e+05 3.08475e+04 -9.19455e+04 Temperature Pressure (bar) Constr. rmsd 3.02124e+02 -8.28704e+01 2.06959e-04 DD step 248834999 load imb.: force 21.0% Step Time Lambda 248835000 4976700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17336e+03 1.17804e+04 1.39853e+01 6.31326e+01 -8.95794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34234e+04 -1.50096e+04 -1.22982e+05 3.02890e+04 -9.26925e+04 Temperature Pressure (bar) Constr. rmsd 2.96654e+02 -1.51746e+02 1.90882e-04 DD step 248839999 load imb.: force 22.7% Step Time Lambda 248840000 4976800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10863e+03 1.18023e+04 1.02553e+01 5.78208e+01 -8.94083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41048e+04 -1.49578e+04 -1.23492e+05 3.05915e+04 -9.29002e+04 Temperature Pressure (bar) Constr. rmsd 2.99616e+02 4.30055e+01 2.00138e-04 DD step 248844999 load imb.: force 20.7% Step Time Lambda 248845000 4976900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09778e+03 1.18045e+04 1.10515e+01 5.47207e+01 -8.95685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37022e+04 -1.50518e+04 -1.23354e+05 3.06800e+04 -9.26745e+04 Temperature Pressure (bar) Constr. rmsd 3.00483e+02 -1.01768e+02 1.94003e-04 DD step 248849999 load imb.: force 24.3% Step Time Lambda 248850000 4977000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03385e+03 1.20028e+04 1.72948e+01 7.07363e+01 -8.92523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39518e+04 -1.51032e+04 -1.23183e+05 3.06189e+04 -9.25637e+04 Temperature Pressure (bar) Constr. rmsd 2.99885e+02 -5.99508e+01 1.99694e-04 DD step 248854999 load imb.: force 25.5% Step Time Lambda 248855000 4977100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00159e+03 1.20271e+04 1.48002e+01 6.41605e+01 -8.91573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44136e+04 -1.49660e+04 -1.23429e+05 3.05762e+04 -9.28530e+04 Temperature Pressure (bar) Constr. rmsd 2.99467e+02 -5.69659e+01 2.03672e-04 DD step 248859999 load imb.: force 18.9% Step Time Lambda 248860000 4977200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06831e+03 1.20445e+04 7.73878e+00 7.71612e+01 -8.91793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43761e+04 -1.50957e+04 -1.23453e+05 3.05124e+04 -9.29409e+04 Temperature Pressure (bar) Constr. rmsd 2.98842e+02 -1.79482e+01 1.81823e-04 DD step 248864999 load imb.: force 24.3% Step Time Lambda 248865000 4977300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01873e+03 1.17830e+04 3.65363e+01 6.90688e+01 -8.95327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38326e+04 -1.50026e+04 -1.23461e+05 3.09323e+04 -9.25283e+04 Temperature Pressure (bar) Constr. rmsd 3.02954e+02 -2.91222e+01 1.96249e-04 DD step 248869999 load imb.: force 24.2% Step Time Lambda 248870000 4977400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06132e+03 1.18027e+04 1.33468e+01 5.68659e+01 -8.93973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37280e+04 -1.49788e+04 -1.23170e+05 3.08817e+04 -9.22881e+04 Temperature Pressure (bar) Constr. rmsd 3.02459e+02 4.15896e+00 1.97999e-04 DD step 248874999 load imb.: force 24.6% Step Time Lambda 248875000 4977500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97362e+03 1.18487e+04 1.63513e+01 7.37143e+01 -8.91109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34568e+04 -1.51201e+04 -1.22775e+05 3.10951e+04 -9.16803e+04 Temperature Pressure (bar) Constr. rmsd 3.04549e+02 -1.70907e+01 1.83764e-04 DD step 248879999 load imb.: force 20.4% Step Time Lambda 248880000 4977600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21061e+03 1.19426e+04 1.55483e+01 4.22271e+01 -8.95822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36679e+04 -1.51216e+04 -1.23161e+05 3.09335e+04 -9.22272e+04 Temperature Pressure (bar) Constr. rmsd 3.02966e+02 -7.99832e+01 2.01542e-04 DD step 248884999 load imb.: force 22.4% Step Time Lambda 248885000 4977700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00078e+03 1.18974e+04 1.68376e+01 6.66764e+01 -8.90203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41795e+04 -1.50276e+04 -1.23246e+05 3.05734e+04 -9.26723e+04 Temperature Pressure (bar) Constr. rmsd 2.99439e+02 8.01026e+01 1.92841e-04 DD step 248889999 load imb.: force 23.8% Step Time Lambda 248890000 4977800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16874e+03 1.18276e+04 1.34744e+01 5.59469e+01 -8.90378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40257e+04 -1.50480e+04 -1.23046e+05 3.03927e+04 -9.26530e+04 Temperature Pressure (bar) Constr. rmsd 2.97670e+02 -9.30720e+01 1.92484e-04 DD step 248894999 load imb.: force 26.4% Step Time Lambda 248895000 4977900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96831e+03 1.19217e+04 1.91098e+01 4.28253e+01 -8.89678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42071e+04 -1.49691e+04 -1.23192e+05 3.05287e+04 -9.26633e+04 Temperature Pressure (bar) Constr. rmsd 2.99001e+02 6.53124e+01 1.98218e-04 DD step 248899999 load imb.: force 22.3% Step Time Lambda 248900000 4978000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12970e+03 1.19444e+04 2.34552e+01 7.88214e+01 -8.87879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38596e+04 -1.51136e+04 -1.22585e+05 3.11249e+04 -9.14600e+04 Temperature Pressure (bar) Constr. rmsd 3.04840e+02 -2.06625e+01 2.01391e-04 DD step 248904999 load imb.: force 21.4% Step Time Lambda 248905000 4978100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00891e+03 1.17695e+04 2.13213e+01 5.07284e+01 -8.98158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33497e+04 -1.49473e+04 -1.23262e+05 3.03830e+04 -9.28794e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 1.92082e+01 1.94295e-04 DD step 248909999 load imb.: force 23.3% Step Time Lambda 248910000 4978200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01517e+03 1.20190e+04 1.71207e+01 4.47288e+01 -8.91989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43549e+04 -1.50956e+04 -1.23553e+05 3.03719e+04 -9.31814e+04 Temperature Pressure (bar) Constr. rmsd 2.97466e+02 -5.93748e+01 1.87229e-04 DD step 248914999 load imb.: force 23.6% Step Time Lambda 248915000 4978300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91833e+03 1.19141e+04 1.20271e+01 6.03687e+01 -8.90620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34568e+04 -1.49963e+04 -1.22610e+05 3.01520e+04 -9.24582e+04 Temperature Pressure (bar) Constr. rmsd 2.95312e+02 -2.01649e+01 1.91338e-04 DD step 248919999 load imb.: force 24.5% Step Time Lambda 248920000 4978400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75107e+03 1.18784e+04 8.75626e+00 4.35581e+01 -8.85596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41670e+04 -1.49893e+04 -1.23034e+05 3.09972e+04 -9.20371e+04 Temperature Pressure (bar) Constr. rmsd 3.03589e+02 -5.16752e+01 1.87588e-04 DD step 248924999 load imb.: force 17.7% Step Time Lambda 248925000 4978500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89547e+03 1.20605e+04 2.71615e+01 7.21865e+01 -8.87468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38878e+04 -1.49729e+04 -1.22552e+05 3.06949e+04 -9.18571e+04 Temperature Pressure (bar) Constr. rmsd 3.00630e+02 -4.75676e+01 1.94163e-04 DD step 248929999 load imb.: force 20.9% Step Time Lambda 248930000 4978600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11331e+03 1.17677e+04 1.28548e+01 5.40433e+01 -8.94639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42099e+04 -1.51014e+04 -1.23827e+05 3.04757e+04 -9.33515e+04 Temperature Pressure (bar) Constr. rmsd 2.98482e+02 -8.22950e-01 1.94620e-04 DD step 248934999 load imb.: force 27.8% Step Time Lambda 248935000 4978700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90996e+03 1.20848e+04 2.46678e+01 4.02889e+01 -8.92039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41293e+04 -1.49602e+04 -1.23234e+05 3.04649e+04 -9.27689e+04 Temperature Pressure (bar) Constr. rmsd 2.98376e+02 1.20012e+01 2.03982e-04 DD step 248939999 load imb.: force 27.2% Step Time Lambda 248940000 4978800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10825e+03 1.18137e+04 1.02224e+01 3.86853e+01 -9.02166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38043e+04 -1.49419e+04 -1.23992e+05 3.04332e+04 -9.35587e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 -7.06237e+01 2.03978e-04 DD step 248944999 load imb.: force 25.5% Step Time Lambda 248945000 4978900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14142e+03 1.18459e+04 7.72600e+00 7.02506e+01 -8.94813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40335e+04 -1.50433e+04 -1.23493e+05 3.04304e+04 -9.30623e+04 Temperature Pressure (bar) Constr. rmsd 2.98039e+02 5.93782e+01 1.96097e-04 DD step 248949999 load imb.: force 22.7% Step Time Lambda 248950000 4979000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05950e+03 1.18762e+04 2.45248e+01 5.48050e+01 -8.90966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38169e+04 -1.49308e+04 -1.22829e+05 3.01155e+04 -9.27137e+04 Temperature Pressure (bar) Constr. rmsd 2.94955e+02 -1.45640e+01 1.95421e-04 DD step 248954999 load imb.: force 23.2% Step Time Lambda 248955000 4979100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00208e+03 1.19266e+04 1.45883e+01 5.07859e+01 -8.95474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36626e+04 -1.48887e+04 -1.23105e+05 3.07578e+04 -9.23468e+04 Temperature Pressure (bar) Constr. rmsd 3.01246e+02 7.03833e+01 1.91789e-04 DD step 248959999 load imb.: force 24.4% Step Time Lambda 248960000 4979200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00226e+03 1.19540e+04 1.80031e+01 6.18072e+01 -8.91994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42082e+04 -1.49862e+04 -1.23358e+05 3.10082e+04 -9.23495e+04 Temperature Pressure (bar) Constr. rmsd 3.03697e+02 2.04105e+01 1.94136e-04 DD step 248964999 load imb.: force 22.8% Step Time Lambda 248965000 4979300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00375e+03 1.18974e+04 1.55777e+01 6.37556e+01 -8.88814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40857e+04 -1.50949e+04 -1.23082e+05 3.06970e+04 -9.23846e+04 Temperature Pressure (bar) Constr. rmsd 3.00650e+02 2.33241e+01 1.98076e-04 DD step 248969999 load imb.: force 22.6% Step Time Lambda 248970000 4979400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11404e+03 1.19998e+04 1.81230e+01 4.53308e+01 -8.96964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31194e+04 -1.50205e+04 -1.22659e+05 3.07953e+04 -9.18636e+04 Temperature Pressure (bar) Constr. rmsd 3.01612e+02 -6.75885e+01 2.04343e-04 DD step 248974999 load imb.: force 22.2% Step Time Lambda 248975000 4979500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02636e+03 1.17486e+04 2.61101e+01 5.98348e+01 -8.98740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33843e+04 -1.50433e+04 -1.23441e+05 3.04739e+04 -9.29669e+04 Temperature Pressure (bar) Constr. rmsd 2.98464e+02 -9.79924e+01 1.91390e-04 DD step 248979999 load imb.: force 23.8% Step Time Lambda 248980000 4979600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85669e+03 1.17053e+04 1.80320e+01 6.88945e+01 -8.87974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39276e+04 -1.48744e+04 -1.22951e+05 3.11416e+04 -9.18090e+04 Temperature Pressure (bar) Constr. rmsd 3.05004e+02 7.45289e+01 1.92457e-04 DD step 248984999 load imb.: force 21.9% Step Time Lambda 248985000 4979700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88524e+03 1.20374e+04 2.08721e+01 5.44965e+01 -8.88312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36026e+04 -1.50058e+04 -1.22441e+05 3.07849e+04 -9.16566e+04 Temperature Pressure (bar) Constr. rmsd 3.01511e+02 -4.84120e+01 1.93793e-04 DD step 248989999 load imb.: force 24.4% Step Time Lambda 248990000 4979800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99246e+03 1.18073e+04 1.79513e+01 6.24302e+01 -8.91454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42421e+04 -1.49850e+04 -1.23492e+05 3.05473e+04 -9.29450e+04 Temperature Pressure (bar) Constr. rmsd 2.99184e+02 3.27673e+01 1.99509e-04 DD step 248994999 load imb.: force 21.5% Step Time Lambda 248995000 4979900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92556e+03 1.21284e+04 1.70353e+01 6.25466e+01 -8.93522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39103e+04 -1.50868e+04 -1.23216e+05 3.05487e+04 -9.26671e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 -5.78099e+01 1.94167e-04 DD step 248999999 load imb.: force 24.1% Step Time Lambda 249000000 4980000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12165e+03 1.17135e+04 2.78635e+01 4.70436e+01 -8.92007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36962e+04 -1.49355e+04 -1.22922e+05 3.04514e+04 -9.24710e+04 Temperature Pressure (bar) Constr. rmsd 2.98244e+02 1.30860e+02 1.97215e-04 DD step 249004999 load imb.: force 24.1% Step Time Lambda 249005000 4980100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00136e+03 1.19745e+04 1.07508e+01 3.85934e+01 -8.98132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38560e+04 -1.51513e+04 -1.23795e+05 3.06437e+04 -9.31517e+04 Temperature Pressure (bar) Constr. rmsd 3.00127e+02 -3.84543e+01 2.06025e-04 DD step 249009999 load imb.: force 23.7% Step Time Lambda 249010000 4980200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15399e+03 1.19626e+04 1.28975e+01 6.27695e+01 -8.96899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40041e+04 -1.51043e+04 -1.23606e+05 3.06074e+04 -9.29986e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 3.96062e+01 1.92590e-04 DD step 249014999 load imb.: force 25.1% Step Time Lambda 249015000 4980300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06095e+03 1.19699e+04 1.60026e+01 5.59486e+01 -8.94821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40521e+04 -1.51530e+04 -1.23584e+05 3.02648e+04 -9.33196e+04 Temperature Pressure (bar) Constr. rmsd 2.96417e+02 -2.90075e+01 1.92030e-04 DD step 249019999 load imb.: force 22.7% Step Time Lambda 249020000 4980400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14972e+03 1.18904e+04 2.41105e+01 5.03740e+01 -8.95319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44324e+04 -1.50974e+04 -1.23947e+05 3.03978e+04 -9.35492e+04 Temperature Pressure (bar) Constr. rmsd 2.97720e+02 9.60399e+01 1.87102e-04 DD step 249024999 load imb.: force 21.7% Step Time Lambda 249025000 4980500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17845e+03 1.17705e+04 1.39277e+01 5.08577e+01 -8.90879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38041e+04 -1.50802e+04 -1.22958e+05 3.02403e+04 -9.27181e+04 Temperature Pressure (bar) Constr. rmsd 2.96177e+02 5.43017e+01 2.00603e-04 DD step 249029999 load imb.: force 23.0% Step Time Lambda 249030000 4980600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05440e+03 1.21918e+04 1.29179e+01 5.40741e+01 -8.94262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46276e+04 -1.51274e+04 -1.23868e+05 3.05094e+04 -9.33586e+04 Temperature Pressure (bar) Constr. rmsd 2.98813e+02 1.98373e+01 2.07027e-04 DD step 249034999 load imb.: force 21.3% Step Time Lambda 249035000 4980700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09276e+03 1.19421e+04 2.04493e+01 3.93629e+01 -8.94969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37029e+04 -1.49565e+04 -1.23062e+05 3.05836e+04 -9.24780e+04 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 1.68964e+01 2.06136e-04 DD step 249039999 load imb.: force 23.0% Step Time Lambda 249040000 4980800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95266e+03 1.18964e+04 1.55691e+01 5.49846e+01 -8.95022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37794e+04 -1.49757e+04 -1.23338e+05 3.09219e+04 -9.24158e+04 Temperature Pressure (bar) Constr. rmsd 3.02852e+02 -5.04068e+01 1.93230e-04 DD step 249044999 load imb.: force 20.5% Step Time Lambda 249045000 4980900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09299e+03 1.17253e+04 2.12237e+01 6.73849e+01 -8.90418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37958e+04 -1.50705e+04 -1.23001e+05 3.11621e+04 -9.18390e+04 Temperature Pressure (bar) Constr. rmsd 3.05205e+02 -2.05542e+01 2.01919e-04 DD step 249049999 load imb.: force 22.1% Step Time Lambda 249050000 4981000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91583e+03 1.18808e+04 1.65296e+01 6.87288e+01 -8.90964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38925e+04 -1.50258e+04 -1.23133e+05 3.04255e+04 -9.27073e+04 Temperature Pressure (bar) Constr. rmsd 2.97991e+02 -1.99852e+01 2.01333e-04 DD step 249054999 load imb.: force 25.5% Step Time Lambda 249055000 4981100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33544e+03 1.20411e+04 1.24300e+01 3.32723e+01 -8.91871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36862e+04 -1.51529e+04 -1.22604e+05 3.08412e+04 -9.17628e+04 Temperature Pressure (bar) Constr. rmsd 3.02062e+02 -2.64850e+01 1.95706e-04 DD step 249059999 load imb.: force 24.2% Step Time Lambda 249060000 4981200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13390e+03 1.19697e+04 1.48605e+01 5.58678e+01 -8.94115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43021e+04 -1.50566e+04 -1.23596e+05 3.03019e+04 -9.32939e+04 Temperature Pressure (bar) Constr. rmsd 2.96780e+02 5.59585e+01 1.92752e-04 DD step 249064999 load imb.: force 20.3% Step Time Lambda 249065000 4981300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95368e+03 1.20644e+04 1.72853e+01 5.96367e+01 -8.93162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38557e+04 -1.49198e+04 -1.22997e+05 3.07136e+04 -9.22831e+04 Temperature Pressure (bar) Constr. rmsd 3.00813e+02 -1.37851e+01 1.97363e-04 DD step 249069999 load imb.: force 22.8% Step Time Lambda 249070000 4981400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26363e+03 1.19267e+04 2.15753e+01 6.84538e+01 -8.88646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40401e+04 -1.50688e+04 -1.22693e+05 3.12088e+04 -9.14842e+04 Temperature Pressure (bar) Constr. rmsd 3.05663e+02 -2.59550e+01 2.13425e-04 DD step 249074999 load imb.: force 24.6% Step Time Lambda 249075000 4981500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04331e+03 1.17837e+04 2.17692e+01 5.21698e+01 -8.90099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40973e+04 -1.49356e+04 -1.23142e+05 3.00803e+04 -9.30616e+04 Temperature Pressure (bar) Constr. rmsd 2.94610e+02 1.02084e+02 1.97433e-04 DD step 249079999 load imb.: force 23.7% Step Time Lambda 249080000 4981600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09091e+03 1.21670e+04 2.44051e+01 4.69564e+01 -8.88962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45942e+04 -1.52168e+04 -1.23378e+05 3.07296e+04 -9.26483e+04 Temperature Pressure (bar) Constr. rmsd 3.00969e+02 1.29568e+02 1.97349e-04 DD step 249084999 load imb.: force 21.3% Step Time Lambda 249085000 4981700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08933e+03 1.20437e+04 1.55033e+01 8.71128e+01 -8.95268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36995e+04 -1.50570e+04 -1.23048e+05 3.04377e+04 -9.26101e+04 Temperature Pressure (bar) Constr. rmsd 2.98110e+02 -2.97670e+01 1.90698e-04 DD step 249089999 load imb.: force 23.0% Step Time Lambda 249090000 4981800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11746e+03 1.19385e+04 1.10774e+01 5.85220e+01 -8.86673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40526e+04 -1.50225e+04 -1.22617e+05 3.03483e+04 -9.22685e+04 Temperature Pressure (bar) Constr. rmsd 2.97235e+02 5.76195e+00 1.86376e-04 DD step 249094999 load imb.: force 23.8% Step Time Lambda 249095000 4981900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18277e+03 1.17747e+04 1.19795e+01 6.20615e+01 -8.91511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36001e+04 -1.50090e+04 -1.22729e+05 3.08600e+04 -9.18688e+04 Temperature Pressure (bar) Constr. rmsd 3.02246e+02 5.12885e+01 1.94392e-04 DD step 249099999 load imb.: force 22.4% Step Time Lambda 249100000 4982000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89011e+03 1.18531e+04 2.59554e+01 7.04120e+01 -8.94434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42453e+04 -1.50180e+04 -1.23867e+05 3.04900e+04 -9.33771e+04 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 8.59769e+01 1.94429e-04 DD step 249104999 load imb.: force 23.9% Step Time Lambda 249105000 4982100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05077e+03 1.18381e+04 1.77229e+01 6.43578e+01 -8.95795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36346e+04 -1.49309e+04 -1.23174e+05 3.07344e+04 -9.24398e+04 Temperature Pressure (bar) Constr. rmsd 3.01016e+02 -1.17294e+02 1.90942e-04 DD step 249109999 load imb.: force 23.0% Step Time Lambda 249110000 4982200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12424e+03 1.19358e+04 1.35316e+01 6.73295e+01 -8.94324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35429e+04 -1.48638e+04 -1.22698e+05 3.07769e+04 -9.19214e+04 Temperature Pressure (bar) Constr. rmsd 3.01432e+02 2.48860e+01 2.04520e-04 Writing checkpoint, step 249113835 at Thu Apr 9 19:54:43 2015 DD step 249114999 load imb.: force 24.4% Step Time Lambda 249115000 4982300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08388e+03 1.18831e+04 8.07688e+00 4.30873e+01 -8.89219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43009e+04 -1.48788e+04 -1.23083e+05 3.07798e+04 -9.23036e+04 Temperature Pressure (bar) Constr. rmsd 3.01460e+02 -6.89228e+01 1.86124e-04 DD step 249119999 load imb.: force 24.7% Step Time Lambda 249120000 4982400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10746e+03 1.20438e+04 1.60852e+01 5.28239e+01 -8.94239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39350e+04 -1.51018e+04 -1.23241e+05 3.06506e+04 -9.25899e+04 Temperature Pressure (bar) Constr. rmsd 3.00195e+02 -3.32818e+01 1.95121e-04 DD step 249124999 load imb.: force 23.1% Step Time Lambda 249125000 4982500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94875e+03 1.18559e+04 1.01421e+01 7.67867e+01 -8.93686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38712e+04 -1.48883e+04 -1.23236e+05 3.05487e+04 -9.26878e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 4.65402e+00 1.92774e-04 DD step 249129999 load imb.: force 23.8% Step Time Lambda 249130000 4982600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07838e+03 1.17952e+04 4.04986e+01 5.62310e+01 -8.91641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36948e+04 -1.49749e+04 -1.22863e+05 3.04156e+04 -9.24479e+04 Temperature Pressure (bar) Constr. rmsd 2.97893e+02 3.12131e+01 2.01039e-04 DD step 249134999 load imb.: force 23.6% Step Time Lambda 249135000 4982700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22265e+03 1.19998e+04 1.25307e+01 5.27547e+01 -8.88565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43634e+04 -1.51186e+04 -1.23051e+05 3.09002e+04 -9.21505e+04 Temperature Pressure (bar) Constr. rmsd 3.02640e+02 -2.19775e+01 1.91604e-04 DD step 249139999 load imb.: force 24.8% Step Time Lambda 249140000 4982800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11132e+03 1.18364e+04 2.29589e+01 7.07297e+01 -8.89759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42551e+04 -1.50845e+04 -1.23274e+05 3.13132e+04 -9.19608e+04 Temperature Pressure (bar) Constr. rmsd 3.06685e+02 3.05761e+00 2.02703e-04 DD step 249144999 load imb.: force 24.1% Step Time Lambda 249145000 4982900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95144e+03 1.18509e+04 1.89014e+01 6.08015e+01 -8.86984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37726e+04 -1.48232e+04 -1.22412e+05 3.01708e+04 -9.22414e+04 Temperature Pressure (bar) Constr. rmsd 2.95496e+02 -4.60068e+01 1.91332e-04 DD step 249149999 load imb.: force 23.9% Step Time Lambda 249150000 4983000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96877e+03 1.17745e+04 1.94769e+01 5.50364e+01 -8.90632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39766e+04 -1.50362e+04 -1.23258e+05 3.04236e+04 -9.28347e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 -4.43084e+01 2.02528e-04 DD step 249154999 load imb.: force 24.9% Step Time Lambda 249155000 4983100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06921e+03 1.18852e+04 2.26067e+01 7.57851e+01 -8.91796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40226e+04 -1.49761e+04 -1.23126e+05 3.06122e+04 -9.25133e+04 Temperature Pressure (bar) Constr. rmsd 2.99819e+02 -5.73338e+00 1.93629e-04 DD step 249159999 load imb.: force 24.5% Step Time Lambda 249160000 4983200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85446e+03 1.19965e+04 2.33145e+01 5.04848e+01 -8.84247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39688e+04 -1.49534e+04 -1.22422e+05 3.01324e+04 -9.22896e+04 Temperature Pressure (bar) Constr. rmsd 2.95120e+02 3.60976e+01 1.87282e-04 DD step 249164999 load imb.: force 20.9% Step Time Lambda 249165000 4983300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91913e+03 1.16946e+04 2.33143e+01 6.02692e+01 -8.93971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39332e+04 -1.49135e+04 -1.23547e+05 3.09663e+04 -9.25802e+04 Temperature Pressure (bar) Constr. rmsd 3.03287e+02 7.06804e+01 1.95750e-04 DD step 249169999 load imb.: force 21.2% Step Time Lambda 249170000 4983400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96798e+03 1.17453e+04 2.31047e+01 3.85780e+01 -8.91922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32200e+04 -1.50153e+04 -1.22652e+05 3.05317e+04 -9.21208e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 -1.10447e+02 1.95051e-04 DD step 249174999 load imb.: force 23.8% Step Time Lambda 249175000 4983500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17842e+03 1.17558e+04 2.28545e+01 3.98093e+01 -8.90427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39195e+04 -1.50593e+04 -1.23025e+05 3.05042e+04 -9.25205e+04 Temperature Pressure (bar) Constr. rmsd 2.98761e+02 -8.71812e+01 1.95210e-04 DD step 249179999 load imb.: force 24.6% Step Time Lambda 249180000 4983600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06211e+03 1.21630e+04 1.73601e+01 6.52563e+01 -8.97146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37607e+04 -1.51371e+04 -1.23305e+05 3.05215e+04 -9.27831e+04 Temperature Pressure (bar) Constr. rmsd 2.98931e+02 -5.69449e+01 1.96852e-04 DD step 249184999 load imb.: force 23.0% Step Time Lambda 249185000 4983700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90407e+03 1.18275e+04 1.27190e+01 5.30587e+01 -8.91529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39966e+04 -1.48725e+04 -1.23225e+05 3.08592e+04 -9.23656e+04 Temperature Pressure (bar) Constr. rmsd 3.02238e+02 1.36453e+01 1.88816e-04 DD step 249189999 load imb.: force 23.5% Step Time Lambda 249190000 4983800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90975e+03 1.19904e+04 1.66485e+01 4.90863e+01 -8.88155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38539e+04 -1.49925e+04 -1.22696e+05 3.06329e+04 -9.20633e+04 Temperature Pressure (bar) Constr. rmsd 3.00021e+02 -3.11744e+01 1.92877e-04 DD step 249194999 load imb.: force 23.1% Step Time Lambda 249195000 4983900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96919e+03 1.20155e+04 1.86876e+01 5.05299e+01 -8.93832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37346e+04 -1.51290e+04 -1.23193e+05 2.99708e+04 -9.32221e+04 Temperature Pressure (bar) Constr. rmsd 2.93537e+02 -1.04229e+01 1.93156e-04 DD step 249199999 load imb.: force 21.1% Step Time Lambda 249200000 4984000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11617e+03 1.16580e+04 1.69681e+01 6.27209e+01 -8.94313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36733e+04 -1.49827e+04 -1.23233e+05 3.03276e+04 -9.29059e+04 Temperature Pressure (bar) Constr. rmsd 2.97031e+02 8.79873e+00 1.94080e-04 DD step 249204999 load imb.: force 23.5% Step Time Lambda 249205000 4984100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09119e+03 1.17991e+04 1.23914e+01 6.29993e+01 -8.93879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32342e+04 -1.49222e+04 -1.22579e+05 3.06730e+04 -9.19056e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -4.13922e+01 1.93646e-04 DD step 249209999 load imb.: force 24.2% Step Time Lambda 249210000 4984200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95126e+03 1.20141e+04 1.75413e+01 4.40017e+01 -8.88629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44825e+04 -1.51114e+04 -1.23430e+05 3.08299e+04 -9.26000e+04 Temperature Pressure (bar) Constr. rmsd 3.01951e+02 3.90053e+01 1.98633e-04 DD step 249214999 load imb.: force 22.2% Step Time Lambda 249215000 4984300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90928e+03 1.15910e+04 2.50316e+01 3.36953e+01 -8.92179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33374e+04 -1.49390e+04 -1.22935e+05 3.10950e+04 -9.18403e+04 Temperature Pressure (bar) Constr. rmsd 3.04548e+02 -6.48138e+01 1.98344e-04 DD step 249219999 load imb.: force 23.3% Step Time Lambda 249220000 4984400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90994e+03 1.18246e+04 2.26947e+01 5.21736e+01 -8.89781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36050e+04 -1.49598e+04 -1.22734e+05 3.06566e+04 -9.20769e+04 Temperature Pressure (bar) Constr. rmsd 3.00254e+02 -8.09408e+01 1.94016e-04 DD step 249224999 load imb.: force 23.5% Step Time Lambda 249225000 4984500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85194e+03 1.17058e+04 1.54086e+01 5.25388e+01 -8.92028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40607e+04 -1.49557e+04 -1.23594e+05 3.05021e+04 -9.30916e+04 Temperature Pressure (bar) Constr. rmsd 2.98741e+02 -3.38537e+01 1.96400e-04 DD step 249229999 load imb.: force 23.5% Step Time Lambda 249230000 4984600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17710e+03 1.18430e+04 2.11027e+01 6.14597e+01 -8.96207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35167e+04 -1.50339e+04 -1.23069e+05 3.06989e+04 -9.23697e+04 Temperature Pressure (bar) Constr. rmsd 3.00669e+02 -2.20397e+01 1.97547e-04 DD step 249234999 load imb.: force 22.6% Step Time Lambda 249235000 4984700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16252e+03 1.21484e+04 1.36169e+01 4.24150e+01 -8.89442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46114e+04 -1.50786e+04 -1.23267e+05 3.08916e+04 -9.23757e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 1.56390e+02 1.97983e-04 DD step 249239999 load imb.: force 20.8% Step Time Lambda 249240000 4984800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13123e+03 1.20018e+04 1.13268e+01 5.16983e+01 -8.87955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40709e+04 -1.50105e+04 -1.22681e+05 3.09699e+04 -9.17110e+04 Temperature Pressure (bar) Constr. rmsd 3.03323e+02 8.52544e+01 1.93787e-04 DD step 249244999 load imb.: force 25.2% Step Time Lambda 249245000 4984900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10438e+03 1.20643e+04 2.12715e+01 6.02178e+01 -8.87006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44388e+04 -1.51110e+04 -1.23000e+05 3.07618e+04 -9.22384e+04 Temperature Pressure (bar) Constr. rmsd 3.01284e+02 2.87171e+01 1.95162e-04 DD step 249249999 load imb.: force 20.7% Step Time Lambda 249250000 4985000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95768e+03 1.20811e+04 3.42578e+01 4.67093e+01 -8.93904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41314e+04 -1.51721e+04 -1.23574e+05 3.08808e+04 -9.26933e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 2.44951e+01 1.98371e-04 DD step 249254999 load imb.: force 22.4% Step Time Lambda 249255000 4985100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07182e+03 1.17652e+04 9.90139e+00 7.13190e+01 -8.94025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36751e+04 -1.49399e+04 -1.23099e+05 3.04647e+04 -9.26346e+04 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 -1.93440e+01 2.02421e-04 DD step 249259999 load imb.: force 25.5% Step Time Lambda 249260000 4985200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93357e+03 1.16111e+04 2.11520e+01 6.52837e+01 -8.90183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.31187e+04 -1.50030e+04 -1.22509e+05 3.06314e+04 -9.18775e+04 Temperature Pressure (bar) Constr. rmsd 3.00008e+02 2.54187e+01 2.09118e-04 DD step 249264999 load imb.: force 23.1% Step Time Lambda 249265000 4985300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90568e+03 1.20805e+04 1.23450e+01 7.55642e+01 -8.92375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40263e+04 -1.49780e+04 -1.23168e+05 3.03310e+04 -9.28366e+04 Temperature Pressure (bar) Constr. rmsd 2.97065e+02 6.73424e+00 1.91385e-04 DD step 249269999 load imb.: force 22.7% Step Time Lambda 249270000 4985400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91929e+03 1.17623e+04 1.24685e+01 6.80043e+01 -8.93536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39141e+04 -1.50139e+04 -1.23520e+05 3.07082e+04 -9.28115e+04 Temperature Pressure (bar) Constr. rmsd 3.00759e+02 1.89398e+01 1.92698e-04 DD step 249274999 load imb.: force 23.2% Step Time Lambda 249275000 4985500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95118e+03 1.17324e+04 1.75052e+01 5.82608e+01 -8.92724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40627e+04 -1.48810e+04 -1.23457e+05 3.07066e+04 -9.27501e+04 Temperature Pressure (bar) Constr. rmsd 3.00744e+02 -2.61778e+01 1.95766e-04 DD step 249279999 load imb.: force 22.2% Step Time Lambda 249280000 4985600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22836e+03 1.18661e+04 1.45176e+01 5.62468e+01 -8.91491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39540e+04 -1.51013e+04 -1.23039e+05 3.06311e+04 -9.24080e+04 Temperature Pressure (bar) Constr. rmsd 3.00004e+02 -1.02715e+02 1.96223e-04 DD step 249284999 load imb.: force 23.5% Step Time Lambda 249285000 4985700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04950e+03 1.19042e+04 1.22241e+01 6.34913e+01 -8.90616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43204e+04 -1.50617e+04 -1.23414e+05 3.06884e+04 -9.27260e+04 Temperature Pressure (bar) Constr. rmsd 3.00566e+02 -5.41301e+00 2.04445e-04 DD step 249289999 load imb.: force 23.8% Step Time Lambda 249290000 4985800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14037e+03 1.18605e+04 2.85197e+01 5.38020e+01 -8.92454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39584e+04 -1.50666e+04 -1.23187e+05 3.06324e+04 -9.25548e+04 Temperature Pressure (bar) Constr. rmsd 3.00017e+02 -6.49024e+00 2.06916e-04 DD step 249294999 load imb.: force 26.4% Step Time Lambda 249295000 4985900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99857e+03 1.17577e+04 1.92715e+01 4.28841e+01 -8.93517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34492e+04 -1.50104e+04 -1.22993e+05 3.03705e+04 -9.26223e+04 Temperature Pressure (bar) Constr. rmsd 2.97452e+02 -1.77656e+01 2.00331e-04 DD step 249299999 load imb.: force 24.3% Step Time Lambda 249300000 4986000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22137e+03 1.19086e+04 2.34106e+01 6.73555e+01 -8.96233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38586e+04 -1.50202e+04 -1.23281e+05 3.07969e+04 -9.24845e+04 Temperature Pressure (bar) Constr. rmsd 3.01629e+02 -2.41302e+01 2.00607e-04 DD step 249304999 load imb.: force 22.6% Step Time Lambda 249305000 4986100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05500e+03 1.19941e+04 1.65670e+01 6.78670e+01 -8.94127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39778e+04 -1.51056e+04 -1.23363e+05 3.03147e+04 -9.30479e+04 Temperature Pressure (bar) Constr. rmsd 2.96905e+02 1.25990e+01 1.92195e-04 DD step 249309999 load imb.: force 22.6% Step Time Lambda 249310000 4986200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31058e+03 1.18483e+04 3.20855e+01 6.37438e+01 -8.94978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33174e+04 -1.51416e+04 -1.22702e+05 3.07796e+04 -9.19225e+04 Temperature Pressure (bar) Constr. rmsd 3.01458e+02 -2.63135e+01 1.93966e-04 DD step 249314999 load imb.: force 23.6% Step Time Lambda 249315000 4986300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85805e+03 1.19370e+04 2.59958e+01 5.33277e+01 -8.93509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38279e+04 -1.49572e+04 -1.23262e+05 3.06673e+04 -9.25943e+04 Temperature Pressure (bar) Constr. rmsd 3.00359e+02 -4.13566e+01 1.99380e-04 DD step 249319999 load imb.: force 20.2% Step Time Lambda 249320000 4986400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30890e+03 1.20017e+04 2.90054e+01 9.19852e+01 -8.97128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41375e+04 -1.51132e+04 -1.23532e+05 3.06523e+04 -9.28797e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 3.01539e+01 2.02504e-04 DD step 249324999 load imb.: force 25.7% Step Time Lambda 249325000 4986500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92680e+03 1.18173e+04 2.04964e+01 6.44477e+01 -8.93081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39643e+04 -1.49610e+04 -1.23404e+05 3.07624e+04 -9.26419e+04 Temperature Pressure (bar) Constr. rmsd 3.01290e+02 5.44603e+00 1.99203e-04 DD step 249329999 load imb.: force 22.7% Step Time Lambda 249330000 4986600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05414e+03 1.19427e+04 1.12737e+01 5.58254e+01 -8.93175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38582e+04 -1.48862e+04 -1.22998e+05 3.06433e+04 -9.23548e+04 Temperature Pressure (bar) Constr. rmsd 3.00123e+02 -3.84705e+00 1.96081e-04 DD step 249334999 load imb.: force 22.0% Step Time Lambda 249335000 4986700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38739e+03 1.20061e+04 1.06833e+01 6.62321e+01 -8.96523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.50726e+04 -1.23130e+05 2.99750e+04 -9.31549e+04 Temperature Pressure (bar) Constr. rmsd 2.93579e+02 3.84914e+01 1.90819e-04 DD step 249339999 load imb.: force 20.4% Step Time Lambda 249340000 4986800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08645e+03 1.18819e+04 3.73181e+01 5.73022e+01 -8.89542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38012e+04 -1.51382e+04 -1.22831e+05 3.03326e+04 -9.24981e+04 Temperature Pressure (bar) Constr. rmsd 2.97080e+02 1.07803e+02 1.82560e-04 DD step 249344999 load imb.: force 23.5% Step Time Lambda 249345000 4986900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90601e+03 1.16947e+04 3.95694e+01 5.42007e+01 -8.90812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36441e+04 -1.49231e+04 -1.22954e+05 3.09654e+04 -9.19885e+04 Temperature Pressure (bar) Constr. rmsd 3.03279e+02 -7.42321e+01 2.02488e-04 DD step 249349999 load imb.: force 19.9% Step Time Lambda 249350000 4987000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19430e+03 1.16787e+04 2.72217e+01 3.44970e+01 -8.87378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35696e+04 -1.49828e+04 -1.22356e+05 3.06792e+04 -9.16764e+04 Temperature Pressure (bar) Constr. rmsd 3.00475e+02 3.60863e+01 1.91540e-04 DD step 249354999 load imb.: force 22.5% Step Time Lambda 249355000 4987100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14915e+03 1.19314e+04 2.79395e+01 6.26436e+01 -8.92126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39589e+04 -1.50699e+04 -1.23070e+05 3.09170e+04 -9.21533e+04 Temperature Pressure (bar) Constr. rmsd 3.02804e+02 -3.75518e+01 1.98925e-04 DD step 249359999 load imb.: force 23.7% Step Time Lambda 249360000 4987200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02817e+03 1.17417e+04 1.74989e+01 4.98191e+01 -8.90798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40558e+04 -1.49702e+04 -1.23269e+05 3.05504e+04 -9.27182e+04 Temperature Pressure (bar) Constr. rmsd 2.99214e+02 2.42516e+01 1.95128e-04 DD step 249364999 load imb.: force 22.3% Step Time Lambda 249365000 4987300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98914e+03 1.20112e+04 7.62416e+00 7.78749e+01 -8.93002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45435e+04 -1.50737e+04 -1.23832e+05 3.09347e+04 -9.28969e+04 Temperature Pressure (bar) Constr. rmsd 3.02978e+02 -6.67841e+01 2.05080e-04 DD step 249369999 load imb.: force 21.6% Step Time Lambda 249370000 4987400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16225e+03 1.19236e+04 1.42702e+01 5.20052e+01 -8.89610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39533e+04 -1.50773e+04 -1.22839e+05 3.09500e+04 -9.18895e+04 Temperature Pressure (bar) Constr. rmsd 3.03128e+02 2.17352e+01 1.94189e-04 DD step 249374999 load imb.: force 20.6% Step Time Lambda 249375000 4987500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06809e+03 1.17928e+04 3.20339e+01 6.01533e+01 -8.96665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40715e+04 -1.50269e+04 -1.23812e+05 3.09942e+04 -9.28175e+04 Temperature Pressure (bar) Constr. rmsd 3.03560e+02 1.44345e+02 2.16876e-04 DD step 249379999 load imb.: force 20.9% Step Time Lambda 249380000 4987600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17911e+03 1.16110e+04 2.96781e+01 5.10516e+01 -8.98412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32889e+04 -1.49904e+04 -1.23250e+05 3.05172e+04 -9.27326e+04 Temperature Pressure (bar) Constr. rmsd 2.98888e+02 -7.09325e+00 1.96097e-04 DD step 249384999 load imb.: force 22.3% Step Time Lambda 249385000 4987700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06111e+03 1.18735e+04 2.38670e+01 8.88912e+01 -8.94716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36114e+04 -1.49614e+04 -1.22997e+05 3.06404e+04 -9.23566e+04 Temperature Pressure (bar) Constr. rmsd 3.00096e+02 -8.70777e+01 1.89111e-04 DD step 249389999 load imb.: force 20.2% Step Time Lambda 249390000 4987800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17386e+03 1.20758e+04 1.57920e+01 6.65049e+01 -8.85084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41384e+04 -1.50509e+04 -1.22366e+05 3.09768e+04 -9.13890e+04 Temperature Pressure (bar) Constr. rmsd 3.03391e+02 -2.63301e+01 1.93575e-04 DD step 249394999 load imb.: force 22.9% Step Time Lambda 249395000 4987900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00647e+03 1.19481e+04 2.74157e+01 4.77995e+01 -8.93523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38380e+04 -1.49981e+04 -1.23159e+05 3.04645e+04 -9.26942e+04 Temperature Pressure (bar) Constr. rmsd 2.98372e+02 8.42055e+00 1.91883e-04 DD step 249399999 load imb.: force 20.0% Step Time Lambda 249400000 4988000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96517e+03 1.17098e+04 2.23649e+01 6.68403e+01 -8.95436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34766e+04 -1.49008e+04 -1.23157e+05 3.07156e+04 -9.24413e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 2.25595e+01 1.96395e-04 DD step 249404999 load imb.: force 26.6% Step Time Lambda 249405000 4988100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06029e+03 1.21376e+04 1.32622e+01 8.05838e+01 -8.89249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47549e+04 -1.50575e+04 -1.23446e+05 3.06486e+04 -9.27969e+04 Temperature Pressure (bar) Constr. rmsd 3.00176e+02 5.64053e+01 1.96508e-04 DD step 249409999 load imb.: force 22.6% Step Time Lambda 249410000 4988200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22487e+03 1.18835e+04 2.06826e+01 4.42664e+01 -8.94190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38762e+04 -1.50976e+04 -1.23219e+05 3.07657e+04 -9.24538e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 1.60438e+01 1.98281e-04 DD step 249414999 load imb.: force 23.9% Step Time Lambda 249415000 4988300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11684e+03 1.19215e+04 2.27405e+01 5.47402e+01 -8.92264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42346e+04 -1.52476e+04 -1.23593e+05 3.10672e+04 -9.25256e+04 Temperature Pressure (bar) Constr. rmsd 3.04275e+02 -1.14761e+01 2.10193e-04 DD step 249419999 load imb.: force 19.3% Step Time Lambda 249420000 4988400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13647e+03 1.20231e+04 1.39130e+01 7.32077e+01 -8.94596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42658e+04 -1.50820e+04 -1.23561e+05 3.05968e+04 -9.29640e+04 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 -5.97364e+01 1.92185e-04 DD step 249424999 load imb.: force 22.3% Step Time Lambda 249425000 4988500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19195e+03 1.19585e+04 2.18016e+01 5.12260e+01 -8.90364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45030e+04 -1.51342e+04 -1.23450e+05 3.06521e+04 -9.27980e+04 Temperature Pressure (bar) Constr. rmsd 3.00210e+02 1.17487e+02 2.04647e-04 DD step 249429999 load imb.: force 20.7% Step Time Lambda 249430000 4988600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12719e+03 1.20232e+04 1.89302e+01 6.71925e+01 -8.91341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40813e+04 -1.51045e+04 -1.23083e+05 3.06360e+04 -9.24473e+04 Temperature Pressure (bar) Constr. rmsd 3.00053e+02 2.22677e+01 2.03209e-04 DD step 249434999 load imb.: force 25.4% Step Time Lambda 249435000 4988700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98928e+03 1.20004e+04 2.20961e+01 5.45114e+01 -8.98048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40735e+04 -1.51362e+04 -1.23948e+05 3.03382e+04 -9.36100e+04 Temperature Pressure (bar) Constr. rmsd 2.97136e+02 4.91955e+01 1.99249e-04 DD step 249439999 load imb.: force 23.5% Step Time Lambda 249440000 4988800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07316e+03 1.20478e+04 2.46214e+01 6.62302e+01 -8.90695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42507e+04 -1.50755e+04 -1.23184e+05 3.10573e+04 -9.21266e+04 Temperature Pressure (bar) Constr. rmsd 3.04178e+02 2.00903e+01 1.97024e-04 DD step 249444999 load imb.: force 27.3% Step Time Lambda 249445000 4988900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93475e+03 1.19452e+04 1.00480e+01 5.08531e+01 -8.93055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44809e+04 -1.51124e+04 -1.23958e+05 3.06420e+04 -9.33160e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 -1.81608e+01 2.03044e-04 DD step 249449999 load imb.: force 23.9% Step Time Lambda 249450000 4989000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82246e+03 1.17999e+04 1.43048e+01 7.26945e+01 -8.95356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33322e+04 -1.49518e+04 -1.23110e+05 3.04949e+04 -9.26154e+04 Temperature Pressure (bar) Constr. rmsd 2.98670e+02 -1.19677e+01 1.89143e-04 DD step 249454999 load imb.: force 21.3% Step Time Lambda 249455000 4989100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92030e+03 1.18483e+04 2.27704e+01 6.50695e+01 -8.89004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44048e+04 -1.49991e+04 -1.23448e+05 3.05078e+04 -9.29400e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 1.19619e+01 1.96940e-04 DD step 249459999 load imb.: force 23.0% Step Time Lambda 249460000 4989200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06643e+03 1.17824e+04 1.95369e+01 5.64258e+01 -8.90207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38113e+04 -1.51189e+04 -1.23026e+05 3.07378e+04 -9.22883e+04 Temperature Pressure (bar) Constr. rmsd 3.01049e+02 -2.84412e+01 2.09886e-04 DD step 249464999 load imb.: force 25.5% Step Time Lambda 249465000 4989300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93245e+03 1.19383e+04 2.00153e+01 4.90530e+01 -8.90804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.49354e+04 -1.23010e+05 3.05828e+04 -9.24269e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 4.67035e+01 1.98865e-04 DD step 249469999 load imb.: force 22.1% Step Time Lambda 249470000 4989400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02986e+03 1.19391e+04 2.28400e+01 6.54165e+01 -8.88988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44674e+04 -1.49524e+04 -1.23262e+05 3.05991e+04 -9.26624e+04 Temperature Pressure (bar) Constr. rmsd 2.99691e+02 -3.97140e+01 1.94237e-04 DD step 249474999 load imb.: force 21.0% Step Time Lambda 249475000 4989500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29261e+03 1.17728e+04 1.48648e+01 6.68534e+01 -8.96622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33419e+04 -1.49478e+04 -1.22805e+05 3.07902e+04 -9.20146e+04 Temperature Pressure (bar) Constr. rmsd 3.01563e+02 -3.64278e+01 2.02677e-04 DD step 249479999 load imb.: force 21.2% Step Time Lambda 249480000 4989600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07774e+03 1.19011e+04 2.23923e+01 9.75056e+01 -8.89828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36181e+04 -1.50174e+04 -1.22519e+05 3.12895e+04 -9.12300e+04 Temperature Pressure (bar) Constr. rmsd 3.06453e+02 1.36879e+01 2.01414e-04 DD step 249484999 load imb.: force 20.7% Step Time Lambda 249485000 4989700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12261e+03 1.19971e+04 1.25280e+01 5.63939e+01 -8.84188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45080e+04 -1.51556e+04 -1.22894e+05 3.06831e+04 -9.22106e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 8.67394e+01 1.92380e-04 DD step 249489999 load imb.: force 20.4% Step Time Lambda 249490000 4989800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01570e+03 1.18765e+04 1.64614e+01 6.89221e+01 -8.95664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36487e+04 -1.50183e+04 -1.23256e+05 3.00625e+04 -9.31933e+04 Temperature Pressure (bar) Constr. rmsd 2.94436e+02 -5.73463e+01 1.90971e-04 DD step 249494999 load imb.: force 24.0% Step Time Lambda 249495000 4989900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03402e+03 1.20213e+04 1.68734e+01 7.13243e+01 -8.92792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41234e+04 -1.51011e+04 -1.23360e+05 3.08280e+04 -9.25322e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 8.88836e+01 1.94031e-04 DD step 249499999 load imb.: force 23.7% Step Time Lambda 249500000 4990000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28380e+03 1.18558e+04 1.25866e+01 6.01068e+01 -8.90739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38196e+04 -1.49906e+04 -1.22672e+05 3.09310e+04 -9.17408e+04 Temperature Pressure (bar) Constr. rmsd 3.02941e+02 7.24793e+01 1.95033e-04 DD step 249504999 load imb.: force 23.1% Step Time Lambda 249505000 4990100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95312e+03 1.18223e+04 1.18757e+01 5.05326e+01 -8.93190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38715e+04 -1.50177e+04 -1.23370e+05 3.06183e+04 -9.27521e+04 Temperature Pressure (bar) Constr. rmsd 2.99879e+02 7.74981e+00 1.92816e-04 DD step 249509999 load imb.: force 22.1% Step Time Lambda 249510000 4990200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02170e+03 1.18063e+04 1.71754e+01 5.44166e+01 -8.94392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38420e+04 -1.50074e+04 -1.23389e+05 3.04260e+04 -9.29630e+04 Temperature Pressure (bar) Constr. rmsd 2.97995e+02 -5.55165e+01 1.95306e-04 DD step 249514999 load imb.: force 20.9% Step Time Lambda 249515000 4990300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05108e+03 1.17285e+04 2.75487e+01 7.91493e+01 -8.86804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38413e+04 -1.48587e+04 -1.22494e+05 3.04498e+04 -9.20443e+04 Temperature Pressure (bar) Constr. rmsd 2.98228e+02 -2.65638e+01 1.91668e-04 DD step 249519999 load imb.: force 23.1% Step Time Lambda 249520000 4990400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84952e+03 1.18142e+04 1.08018e+01 7.95627e+01 -8.94818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39497e+04 -1.49527e+04 -1.23630e+05 3.05232e+04 -9.31069e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 1.12824e+01 2.12493e-04 DD step 249524999 load imb.: force 25.3% Step Time Lambda 249525000 4990500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89466e+03 1.20146e+04 1.69453e+01 6.98472e+01 -8.87211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44686e+04 -1.50254e+04 -1.23219e+05 3.02036e+04 -9.30155e+04 Temperature Pressure (bar) Constr. rmsd 2.95817e+02 -1.97646e+01 1.88840e-04 DD step 249529999 load imb.: force 20.2% Step Time Lambda 249530000 4990600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06535e+03 1.19025e+04 2.03459e+01 3.86028e+01 -8.87904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37513e+04 -1.49629e+04 -1.22478e+05 3.04324e+04 -9.20454e+04 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 7.63453e+00 1.92738e-04 DD step 249534999 load imb.: force 21.7% Step Time Lambda 249535000 4990700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04534e+03 1.19775e+04 1.12564e+01 5.17589e+01 -8.95491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35715e+04 -1.49592e+04 -1.22994e+05 3.06370e+04 -9.23570e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 -6.85393e+01 1.91887e-04 DD step 249539999 load imb.: force 21.4% Step Time Lambda 249540000 4990800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18073e+03 1.18734e+04 1.08440e+01 4.20801e+01 -8.90239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36221e+04 -1.50822e+04 -1.22621e+05 3.06894e+04 -9.19317e+04 Temperature Pressure (bar) Constr. rmsd 3.00576e+02 6.00302e+01 1.93606e-04 DD step 249544999 load imb.: force 22.1% Step Time Lambda 249545000 4990900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15855e+03 1.18752e+04 1.88721e+01 4.35518e+01 -8.90745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43600e+04 -1.51592e+04 -1.23497e+05 3.05445e+04 -9.29530e+04 Temperature Pressure (bar) Constr. rmsd 2.99156e+02 9.02493e+01 1.90202e-04 DD step 249549999 load imb.: force 23.0% Step Time Lambda 249550000 4991000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21968e+03 1.18621e+04 1.51651e+01 7.09278e+01 -8.88446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43257e+04 -1.51077e+04 -1.23110e+05 3.03458e+04 -9.27643e+04 Temperature Pressure (bar) Constr. rmsd 2.97210e+02 5.59677e+01 2.01377e-04 DD step 249554999 load imb.: force 24.7% Step Time Lambda 249555000 4991100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13372e+03 1.20399e+04 1.10825e+01 7.44644e+01 -8.96808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37242e+04 -1.51918e+04 -1.23338e+05 3.08207e+04 -9.25170e+04 Temperature Pressure (bar) Constr. rmsd 3.01862e+02 -1.53208e+02 1.96073e-04 DD step 249559999 load imb.: force 24.7% Step Time Lambda 249560000 4991200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11244e+03 1.18690e+04 3.64480e+01 6.13172e+01 -8.86549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43103e+04 -1.50916e+04 -1.22978e+05 3.04774e+04 -9.25002e+04 Temperature Pressure (bar) Constr. rmsd 2.98499e+02 -5.40311e+01 1.98227e-04 DD step 249564999 load imb.: force 22.2% Step Time Lambda 249565000 4991300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15937e+03 1.20824e+04 1.28785e+01 8.18879e+01 -8.93826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40635e+04 -1.51272e+04 -1.23237e+05 3.09583e+04 -9.22785e+04 Temperature Pressure (bar) Constr. rmsd 3.03209e+02 5.08004e+01 1.86536e-04 DD step 249569999 load imb.: force 22.7% Step Time Lambda 249570000 4991400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27287e+03 1.20130e+04 1.58289e+01 7.98803e+01 -8.90243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44501e+04 -1.52044e+04 -1.23297e+05 2.99796e+04 -9.33177e+04 Temperature Pressure (bar) Constr. rmsd 2.93623e+02 1.18240e+02 1.95833e-04 Writing checkpoint, step 249574805 at Thu Apr 9 20:09:43 2015 DD step 249574999 load imb.: force 21.8% Step Time Lambda 249575000 4991500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09677e+03 1.19608e+04 1.47433e+01 5.81412e+01 -8.94489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35235e+04 -1.50095e+04 -1.22851e+05 3.05078e+04 -9.23436e+04 Temperature Pressure (bar) Constr. rmsd 2.98797e+02 6.92865e+01 2.10385e-04 DD step 249579999 load imb.: force 23.8% Step Time Lambda 249580000 4991600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99096e+03 1.18135e+04 8.64024e+00 4.48423e+01 -8.91122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39613e+04 -1.49854e+04 -1.23201e+05 3.07726e+04 -9.24283e+04 Temperature Pressure (bar) Constr. rmsd 3.01390e+02 -1.16269e+01 1.95181e-04 DD step 249584999 load imb.: force 22.1% Step Time Lambda 249585000 4991700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07208e+03 1.17233e+04 1.28393e+01 8.41009e+01 -8.90749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35655e+04 -1.50269e+04 -1.22775e+05 3.03477e+04 -9.24272e+04 Temperature Pressure (bar) Constr. rmsd 2.97229e+02 -9.50630e+01 1.93714e-04 DD step 249589999 load imb.: force 19.2% Step Time Lambda 249590000 4991800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99840e+03 1.18479e+04 1.16521e+01 4.03354e+01 -8.95751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42238e+04 -1.50161e+04 -1.23917e+05 3.13158e+04 -9.26010e+04 Temperature Pressure (bar) Constr. rmsd 3.06710e+02 -7.99499e+01 1.92782e-04 DD step 249594999 load imb.: force 22.0% Step Time Lambda 249595000 4991900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26778e+03 1.19608e+04 1.74795e+01 4.77218e+01 -8.93582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41772e+04 -1.51372e+04 -1.23379e+05 3.05470e+04 -9.28318e+04 Temperature Pressure (bar) Constr. rmsd 2.99181e+02 -3.08666e+01 1.87889e-04 DD step 249599999 load imb.: force 20.8% Step Time Lambda 249600000 4992000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09420e+03 1.19912e+04 1.82843e+01 4.16568e+01 -8.90175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41661e+04 -1.50276e+04 -1.23066e+05 3.06985e+04 -9.23674e+04 Temperature Pressure (bar) Constr. rmsd 3.00665e+02 -2.40797e+01 1.96576e-04 DD step 249604999 load imb.: force 25.1% Step Time Lambda 249605000 4992100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07948e+03 1.19010e+04 9.82439e+00 6.48842e+01 -8.89731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35875e+04 -1.48991e+04 -1.22404e+05 3.10135e+04 -9.13910e+04 Temperature Pressure (bar) Constr. rmsd 3.03750e+02 -4.43331e+01 1.93015e-04 DD step 249609999 load imb.: force 27.3% Step Time Lambda 249610000 4992200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99978e+03 1.20574e+04 1.44138e+01 6.65413e+01 -8.92728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43158e+04 -1.51527e+04 -1.23603e+05 3.06551e+04 -9.29480e+04 Temperature Pressure (bar) Constr. rmsd 3.00240e+02 2.13817e+01 1.91109e-04 DD step 249614999 load imb.: force 20.8% Step Time Lambda 249615000 4992300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97789e+03 1.16962e+04 1.61882e+01 6.43402e+01 -8.89322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38560e+04 -1.49023e+04 -1.22936e+05 3.04724e+04 -9.24633e+04 Temperature Pressure (bar) Constr. rmsd 2.98450e+02 3.85417e+01 1.99735e-04 DD step 249619999 load imb.: force 21.2% Step Time Lambda 249620000 4992400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98228e+03 1.18225e+04 1.03992e+01 3.87052e+01 -8.97520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34394e+04 -1.50477e+04 -1.23385e+05 3.08324e+04 -9.25528e+04 Temperature Pressure (bar) Constr. rmsd 3.01976e+02 1.29581e+01 2.00957e-04 DD step 249624999 load imb.: force 21.6% Step Time Lambda 249625000 4992500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09311e+03 1.18378e+04 8.63028e+00 9.28800e+01 -8.88630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39237e+04 -1.48335e+04 -1.22588e+05 3.01430e+04 -9.24448e+04 Temperature Pressure (bar) Constr. rmsd 2.95224e+02 3.63227e+01 1.91391e-04 DD step 249629999 load imb.: force 25.1% Step Time Lambda 249630000 4992600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81403e+03 1.21086e+04 1.83706e+01 5.75117e+01 -8.88306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41177e+04 -1.50909e+04 -1.23041e+05 3.08653e+04 -9.21755e+04 Temperature Pressure (bar) Constr. rmsd 3.02298e+02 -6.12257e+01 1.97324e-04 DD step 249634999 load imb.: force 24.3% Step Time Lambda 249635000 4992700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14762e+03 1.19782e+04 1.06694e+01 4.92669e+01 -8.94426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35884e+04 -1.51612e+04 -1.23006e+05 3.04107e+04 -9.25957e+04 Temperature Pressure (bar) Constr. rmsd 2.97845e+02 -1.60542e+01 1.74454e-04 DD step 249639999 load imb.: force 24.1% Step Time Lambda 249640000 4992800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14278e+03 1.18174e+04 2.53927e+01 5.47712e+01 -8.93006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42235e+04 -1.51237e+04 -1.23608e+05 3.06031e+04 -9.30044e+04 Temperature Pressure (bar) Constr. rmsd 2.99730e+02 7.16597e+01 1.89618e-04 DD step 249644999 load imb.: force 21.6% Step Time Lambda 249645000 4992900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13468e+03 1.17897e+04 1.74503e+01 5.27130e+01 -8.97431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34599e+04 -1.50343e+04 -1.23243e+05 3.08753e+04 -9.23675e+04 Temperature Pressure (bar) Constr. rmsd 3.02396e+02 -9.28337e+01 2.00625e-04 DD step 249649999 load imb.: force 22.2% Step Time Lambda 249650000 4993000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10257e+03 1.19835e+04 1.38969e+01 6.52815e+01 -8.94737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42517e+04 -1.49837e+04 -1.23544e+05 3.09262e+04 -9.26177e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 -2.11314e+01 1.98678e-04 DD step 249654999 load imb.: force 23.3% Step Time Lambda 249655000 4993100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25874e+03 1.19796e+04 1.40155e+01 6.59960e+01 -8.91414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43326e+04 -1.51810e+04 -1.23337e+05 3.03969e+04 -9.29398e+04 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 -6.84114e+01 1.95778e-04 DD step 249659999 load imb.: force 24.2% Step Time Lambda 249660000 4993200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09068e+03 1.19281e+04 1.42400e+01 6.42308e+01 -8.95794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39038e+04 -1.50285e+04 -1.23414e+05 3.04381e+04 -9.29763e+04 Temperature Pressure (bar) Constr. rmsd 2.98115e+02 3.67574e+01 1.92142e-04 DD step 249664999 load imb.: force 23.3% Step Time Lambda 249665000 4993300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02812e+03 1.19609e+04 1.31804e+01 9.47024e+01 -8.97731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40760e+04 -1.50939e+04 -1.23846e+05 3.07085e+04 -9.31376e+04 Temperature Pressure (bar) Constr. rmsd 3.00762e+02 -5.41535e+01 1.92910e-04 DD step 249669999 load imb.: force 26.5% Step Time Lambda 249670000 4993400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17835e+03 1.16836e+04 1.19826e+01 5.40967e+01 -8.95159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34806e+04 -1.50321e+04 -1.23101e+05 3.07170e+04 -9.23836e+04 Temperature Pressure (bar) Constr. rmsd 3.00845e+02 -2.22205e+01 2.05600e-04 DD step 249674999 load imb.: force 23.1% Step Time Lambda 249675000 4993500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93630e+03 1.19590e+04 2.72102e+01 6.09785e+01 -8.94978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38969e+04 -1.50769e+04 -1.23488e+05 3.11591e+04 -9.23290e+04 Temperature Pressure (bar) Constr. rmsd 3.05176e+02 -4.23774e+01 1.98021e-04 DD step 249679999 load imb.: force 23.2% Step Time Lambda 249680000 4993600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04227e+03 1.17997e+04 1.27562e+01 5.61748e+01 -8.93202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37534e+04 -1.50365e+04 -1.23199e+05 3.08469e+04 -9.23523e+04 Temperature Pressure (bar) Constr. rmsd 3.02118e+02 -4.86828e+01 2.02442e-04 DD step 249684999 load imb.: force 21.5% Step Time Lambda 249685000 4993700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99922e+03 1.20150e+04 1.70002e+01 5.85204e+01 -8.89495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38485e+04 -1.51280e+04 -1.22836e+05 3.07601e+04 -9.20761e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 -9.53176e+01 1.94372e-04 DD step 249689999 load imb.: force 25.7% Step Time Lambda 249690000 4993800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14074e+03 1.18916e+04 1.15246e+01 4.63787e+01 -8.96051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34915e+04 -1.51321e+04 -1.23138e+05 3.05767e+04 -9.25617e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 5.15589e+01 2.01547e-04 DD step 249694999 load imb.: force 23.7% Step Time Lambda 249695000 4993900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96612e+03 1.17672e+04 2.22198e+01 5.90632e+01 -8.94674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37367e+04 -1.48453e+04 -1.23235e+05 3.07374e+04 -9.24974e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 4.39399e+01 1.91205e-04 DD step 249699999 load imb.: force 24.1% Step Time Lambda 249700000 4994000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00622e+03 1.16718e+04 1.48144e+01 6.14455e+01 -8.89423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35521e+04 -1.48200e+04 -1.22560e+05 2.98813e+04 -9.26788e+04 Temperature Pressure (bar) Constr. rmsd 2.92661e+02 -5.43974e+00 1.94553e-04 DD step 249704999 load imb.: force 25.6% Step Time Lambda 249705000 4994100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92586e+03 1.19377e+04 2.30716e+01 5.93039e+01 -8.93990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41019e+04 -1.50681e+04 -1.23623e+05 3.07895e+04 -9.28336e+04 Temperature Pressure (bar) Constr. rmsd 3.01556e+02 3.54699e+01 1.90743e-04 DD step 249709999 load imb.: force 22.1% Step Time Lambda 249710000 4994200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14495e+03 1.21345e+04 2.62532e+01 5.49746e+01 -8.91020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45006e+04 -1.52666e+04 -1.23509e+05 3.07524e+04 -9.27562e+04 Temperature Pressure (bar) Constr. rmsd 3.01192e+02 2.85796e+01 1.98575e-04 DD step 249714999 load imb.: force 20.1% Step Time Lambda 249715000 4994300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91425e+03 1.20207e+04 8.27110e+00 4.15450e+01 -8.95539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44135e+04 -1.51893e+04 -1.24172e+05 3.09527e+04 -9.32192e+04 Temperature Pressure (bar) Constr. rmsd 3.03154e+02 -4.45510e+01 1.99093e-04 DD step 249719999 load imb.: force 24.1% Step Time Lambda 249720000 4994400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08350e+03 1.17597e+04 1.50866e+01 5.76531e+01 -8.99902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34225e+04 -1.48464e+04 -1.23343e+05 3.02680e+04 -9.30751e+04 Temperature Pressure (bar) Constr. rmsd 2.96448e+02 -9.11974e+01 1.91068e-04 DD step 249724999 load imb.: force 20.1% Step Time Lambda 249725000 4994500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01509e+03 1.20937e+04 1.57345e+01 5.99799e+01 -8.94347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40823e+04 -1.50924e+04 -1.23425e+05 3.08481e+04 -9.25768e+04 Temperature Pressure (bar) Constr. rmsd 3.02129e+02 2.57586e+01 1.94420e-04 DD step 249729999 load imb.: force 23.6% Step Time Lambda 249730000 4994600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94764e+03 1.18008e+04 2.67048e+01 6.68123e+01 -8.94083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39608e+04 -1.49889e+04 -1.23516e+05 3.02054e+04 -9.33106e+04 Temperature Pressure (bar) Constr. rmsd 2.95835e+02 4.55802e+01 1.97052e-04 DD step 249734999 load imb.: force 21.0% Step Time Lambda 249735000 4994700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05497e+03 1.18359e+04 1.00689e+01 6.76486e+01 -8.97214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34724e+04 -1.49457e+04 -1.23171e+05 3.06270e+04 -9.25439e+04 Temperature Pressure (bar) Constr. rmsd 2.99964e+02 -7.18854e+01 1.86859e-04 DD step 249739999 load imb.: force 21.0% Step Time Lambda 249740000 4994800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10583e+03 1.19076e+04 1.56188e+01 5.60476e+01 -8.94916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44591e+04 -1.50642e+04 -1.23930e+05 3.04352e+04 -9.34946e+04 Temperature Pressure (bar) Constr. rmsd 2.98085e+02 5.21235e+01 1.91635e-04 DD step 249744999 load imb.: force 21.4% Step Time Lambda 249745000 4994900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03125e+03 1.19770e+04 1.08943e+01 4.82805e+01 -8.90238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44451e+04 -1.50922e+04 -1.23494e+05 3.05810e+04 -9.29127e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 -1.54392e+01 1.86578e-04 DD step 249749999 load imb.: force 24.8% Step Time Lambda 249750000 4995000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06881e+03 1.19331e+04 1.48515e+01 5.93178e+01 -8.91909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38754e+04 -1.49814e+04 -1.22972e+05 3.07505e+04 -9.22211e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 2.52824e+01 1.95694e-04 DD step 249754999 load imb.: force 21.2% Step Time Lambda 249755000 4995100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92903e+03 1.19730e+04 1.45841e+01 5.55611e+01 -8.95820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38596e+04 -1.50878e+04 -1.23557e+05 3.07148e+04 -9.28424e+04 Temperature Pressure (bar) Constr. rmsd 3.00824e+02 -6.15436e+00 1.96618e-04 DD step 249759999 load imb.: force 21.0% Step Time Lambda 249760000 4995200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06627e+03 1.18783e+04 1.56682e+01 5.18663e+01 -8.88799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44013e+04 -1.49760e+04 -1.23245e+05 3.11121e+04 -9.21330e+04 Temperature Pressure (bar) Constr. rmsd 3.04715e+02 1.25700e+01 1.96245e-04 DD step 249764999 load imb.: force 21.3% Step Time Lambda 249765000 4995300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23554e+03 1.19054e+04 2.64242e+01 7.47340e+01 -8.91302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38736e+04 -1.51319e+04 -1.22894e+05 3.04524e+04 -9.24413e+04 Temperature Pressure (bar) Constr. rmsd 2.98254e+02 -5.65043e+01 1.88740e-04 DD step 249769999 load imb.: force 22.2% Step Time Lambda 249770000 4995400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97657e+03 1.17844e+04 1.19666e+01 6.86286e+01 -9.01824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39337e+04 -1.49926e+04 -1.24267e+05 3.05980e+04 -9.36692e+04 Temperature Pressure (bar) Constr. rmsd 2.99680e+02 -3.08908e+00 1.98913e-04 DD step 249774999 load imb.: force 24.6% Step Time Lambda 249775000 4995500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94685e+03 1.18750e+04 1.26949e+01 7.60036e+01 -8.92298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43972e+04 -1.49565e+04 -1.23673e+05 3.12026e+04 -9.24705e+04 Temperature Pressure (bar) Constr. rmsd 3.05601e+02 -4.75678e+00 2.07118e-04 DD step 249779999 load imb.: force 25.3% Step Time Lambda 249780000 4995600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90729e+03 1.17916e+04 2.59739e+01 3.65006e+01 -8.88813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42117e+04 -1.49290e+04 -1.23261e+05 3.09913e+04 -9.22693e+04 Temperature Pressure (bar) Constr. rmsd 3.03532e+02 3.76422e+01 1.97494e-04 DD step 249784999 load imb.: force 22.9% Step Time Lambda 249785000 4995700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81901e+03 1.17221e+04 1.37391e+01 5.62958e+01 -8.90801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34550e+04 -1.48755e+04 -1.22799e+05 3.05632e+04 -9.22363e+04 Temperature Pressure (bar) Constr. rmsd 2.99339e+02 8.96534e+00 1.95315e-04 DD step 249789999 load imb.: force 23.7% Step Time Lambda 249790000 4995800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01967e+03 1.18339e+04 2.16316e+01 5.96834e+01 -8.89079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42162e+04 -1.49781e+04 -1.23167e+05 3.06640e+04 -9.25034e+04 Temperature Pressure (bar) Constr. rmsd 3.00326e+02 6.07884e+01 1.89977e-04 DD step 249794999 load imb.: force 21.0% Step Time Lambda 249795000 4995900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24943e+03 1.15865e+04 1.79606e+01 7.22781e+01 -8.92477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35527e+04 -1.50225e+04 -1.22897e+05 3.10141e+04 -9.18827e+04 Temperature Pressure (bar) Constr. rmsd 3.03756e+02 1.93984e+01 2.04195e-04 DD step 249799999 load imb.: force 19.8% Step Time Lambda 249800000 4996000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04807e+03 1.17735e+04 1.38227e+01 7.10185e+01 -8.87171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.32620e+04 -1.49061e+04 -1.21979e+05 3.07639e+04 -9.12150e+04 Temperature Pressure (bar) Constr. rmsd 3.01305e+02 7.01616e+00 2.11020e-04 DD step 249804999 load imb.: force 25.5% Step Time Lambda 249805000 4996100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88151e+03 1.19716e+04 1.20935e+01 8.35274e+01 -8.89519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46126e+04 -1.50762e+04 -1.23692e+05 3.03933e+04 -9.32987e+04 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 -3.81628e+01 1.91824e-04 DD step 249809999 load imb.: force 22.8% Step Time Lambda 249810000 4996200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17366e+03 1.20661e+04 1.86745e+01 6.57924e+01 -8.91236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40785e+04 -1.51099e+04 -1.22988e+05 3.04434e+04 -9.25444e+04 Temperature Pressure (bar) Constr. rmsd 2.98166e+02 -1.92634e+01 1.98144e-04 DD step 249814999 load imb.: force 20.4% Step Time Lambda 249815000 4996300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86652e+03 1.17146e+04 2.17753e+01 5.96975e+01 -8.91722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36712e+04 -1.49319e+04 -1.23113e+05 3.08615e+04 -9.22512e+04 Temperature Pressure (bar) Constr. rmsd 3.02261e+02 -2.31994e+01 1.97758e-04 DD step 249819999 load imb.: force 22.4% Step Time Lambda 249820000 4996400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99772e+03 1.17059e+04 1.75556e+01 6.19243e+01 -8.91249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37113e+04 -1.49155e+04 -1.22969e+05 3.02041e+04 -9.27645e+04 Temperature Pressure (bar) Constr. rmsd 2.95822e+02 7.74227e+01 1.79725e-04 DD step 249824999 load imb.: force 23.5% Step Time Lambda 249825000 4996500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14547e+03 1.19759e+04 1.71570e+01 5.28182e+01 -8.95256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39485e+04 -1.49948e+04 -1.23278e+05 3.01726e+04 -9.31050e+04 Temperature Pressure (bar) Constr. rmsd 2.95513e+02 3.55893e+01 1.92258e-04 DD step 249829999 load imb.: force 22.6% Step Time Lambda 249830000 4996600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15544e+03 1.20359e+04 1.68788e+01 7.77965e+01 -8.99018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45450e+04 -1.50933e+04 -1.24254e+05 3.07123e+04 -9.35418e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -7.31261e+01 1.90895e-04 DD step 249834999 load imb.: force 21.9% Step Time Lambda 249835000 4996700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92006e+03 1.20600e+04 2.77247e+01 5.10898e+01 -8.92411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41841e+04 -1.50682e+04 -1.23435e+05 3.04786e+04 -9.29560e+04 Temperature Pressure (bar) Constr. rmsd 2.98511e+02 -1.98668e+01 1.84983e-04 DD step 249839999 load imb.: force 22.0% Step Time Lambda 249840000 4996800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17100e+03 1.20004e+04 1.18914e+01 4.65894e+01 -8.96114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45698e+04 -1.51258e+04 -1.24077e+05 3.04574e+04 -9.36198e+04 Temperature Pressure (bar) Constr. rmsd 2.98303e+02 5.81485e+01 1.96726e-04 DD step 249844999 load imb.: force 21.6% Step Time Lambda 249845000 4996900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10162e+03 1.18684e+04 3.67070e+01 5.66935e+01 -8.94243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36662e+04 -1.50147e+04 -1.23042e+05 3.05012e+04 -9.25406e+04 Temperature Pressure (bar) Constr. rmsd 2.98732e+02 2.39079e-01 2.02174e-04 DD step 249849999 load imb.: force 23.1% Step Time Lambda 249850000 4997000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22638e+03 1.18061e+04 2.90203e+01 5.22079e+01 -8.93366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36031e+04 -1.49155e+04 -1.22741e+05 3.08555e+04 -9.18859e+04 Temperature Pressure (bar) Constr. rmsd 3.02202e+02 3.48501e+01 1.98453e-04 DD step 249854999 load imb.: force 21.7% Step Time Lambda 249855000 4997100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17863e+03 1.18224e+04 2.04538e+01 5.68761e+01 -8.95525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39347e+04 -1.50277e+04 -1.23437e+05 3.05145e+04 -9.29220e+04 Temperature Pressure (bar) Constr. rmsd 2.98862e+02 3.18232e+01 1.92699e-04 DD step 249859999 load imb.: force 24.3% Step Time Lambda 249860000 4997200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88192e+03 1.19308e+04 1.68944e+01 6.56835e+01 -8.90447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41003e+04 -1.49785e+04 -1.23228e+05 3.06192e+04 -9.26090e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 1.49085e+01 1.86841e-04 DD step 249864999 load imb.: force 23.7% Step Time Lambda 249865000 4997300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04815e+03 1.21953e+04 1.34369e+01 5.95130e+01 -8.91222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50412e+04 -1.52540e+04 -1.24101e+05 3.06615e+04 -9.34395e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 1.44468e+01 1.97447e-04 DD step 249869999 load imb.: force 20.1% Step Time Lambda 249870000 4997400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97866e+03 1.17155e+04 1.50822e+01 5.27867e+01 -8.94144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33818e+04 -1.48126e+04 -1.22847e+05 3.05299e+04 -9.23169e+04 Temperature Pressure (bar) Constr. rmsd 2.99013e+02 -1.00480e+02 2.03478e-04 DD step 249874999 load imb.: force 22.8% Step Time Lambda 249875000 4997500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05210e+03 1.20184e+04 2.05800e+01 3.98484e+01 -8.88142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39119e+04 -1.50510e+04 -1.22646e+05 3.09281e+04 -9.17181e+04 Temperature Pressure (bar) Constr. rmsd 3.02914e+02 3.65776e+01 2.04466e-04 DD step 249879999 load imb.: force 22.1% Step Time Lambda 249880000 4997600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15165e+03 1.18570e+04 1.91745e+01 6.38728e+01 -9.00197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36228e+04 -1.49911e+04 -1.23542e+05 3.05671e+04 -9.29748e+04 Temperature Pressure (bar) Constr. rmsd 2.99378e+02 8.06459e-01 1.90010e-04 DD step 249884999 load imb.: force 25.6% Step Time Lambda 249885000 4997700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03237e+03 1.19469e+04 1.32907e+01 6.36326e+01 -8.98384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40715e+04 -1.49213e+04 -1.23775e+05 3.04684e+04 -9.33066e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 -3.71522e+01 2.00291e-04 DD step 249889999 load imb.: force 24.0% Step Time Lambda 249890000 4997800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16397e+03 1.18878e+04 2.31473e+01 6.03956e+01 -8.91968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40222e+04 -1.50300e+04 -1.23114e+05 3.07500e+04 -9.23637e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 4.54575e+01 2.00608e-04 DD step 249894999 load imb.: force 22.5% Step Time Lambda 249895000 4997900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08658e+03 1.19358e+04 1.69854e+01 7.62015e+01 -8.90059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41066e+04 -1.50285e+04 -1.23025e+05 3.05405e+04 -9.24849e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 1.27286e+01 1.94034e-04 DD step 249899999 load imb.: force 23.2% Step Time Lambda 249900000 4998000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06052e+03 1.18612e+04 1.83841e+01 5.82903e+01 -8.92297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38172e+04 -1.50791e+04 -1.23128e+05 3.06192e+04 -9.25084e+04 Temperature Pressure (bar) Constr. rmsd 2.99888e+02 -9.42111e+01 1.97985e-04 DD step 249904999 load imb.: force 27.0% Step Time Lambda 249905000 4998100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27704e+03 1.20251e+04 2.61998e+01 6.38671e+01 -8.89576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37957e+04 -1.54046e+04 -1.22766e+05 3.05006e+04 -9.22650e+04 Temperature Pressure (bar) Constr. rmsd 2.98727e+02 -7.98816e+01 1.87139e-04 DD step 249909999 load imb.: force 22.1% Step Time Lambda 249910000 4998200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16099e+03 1.20805e+04 1.67640e+01 6.48454e+01 -8.90882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45407e+04 -1.52249e+04 -1.23531e+05 3.05350e+04 -9.29957e+04 Temperature Pressure (bar) Constr. rmsd 2.99063e+02 -6.02600e+01 1.92809e-04 DD step 249914999 load imb.: force 23.1% Step Time Lambda 249915000 4998300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95501e+03 1.19653e+04 2.58893e+01 6.50790e+01 -8.93923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44318e+04 -1.50189e+04 -1.23832e+05 3.07683e+04 -9.30635e+04 Temperature Pressure (bar) Constr. rmsd 3.01348e+02 1.99990e+01 2.00232e-04 DD step 249919999 load imb.: force 19.6% Step Time Lambda 249920000 4998400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14922e+03 1.18843e+04 1.96518e+01 8.60167e+01 -8.96350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34724e+04 -1.51818e+04 -1.23150e+05 3.03321e+04 -9.28180e+04 Temperature Pressure (bar) Constr. rmsd 2.97076e+02 -1.32295e+02 1.88891e-04 DD step 249924999 load imb.: force 21.7% Step Time Lambda 249925000 4998500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19680e+03 1.18392e+04 1.66975e+01 6.20520e+01 -8.92557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37935e+04 -1.49626e+04 -1.22897e+05 3.05275e+04 -9.23696e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 4.84499e+01 1.96136e-04 DD step 249929999 load imb.: force 22.9% Step Time Lambda 249930000 4998600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07492e+03 1.18807e+04 2.22507e+01 7.28161e+01 -8.99817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36229e+04 -1.49656e+04 -1.23519e+05 3.05664e+04 -9.29530e+04 Temperature Pressure (bar) Constr. rmsd 2.99371e+02 -1.94205e+01 1.87400e-04 DD step 249934999 load imb.: force 26.4% Step Time Lambda 249935000 4998700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04449e+03 1.18750e+04 2.91547e+01 7.83817e+01 -8.91277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42467e+04 -1.50465e+04 -1.23394e+05 3.08930e+04 -9.25008e+04 Temperature Pressure (bar) Constr. rmsd 3.02569e+02 9.56336e+01 2.06395e-04 DD step 249939999 load imb.: force 22.1% Step Time Lambda 249940000 4998800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88383e+03 1.21564e+04 1.72190e+01 6.37623e+01 -8.95415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42895e+04 -1.50874e+04 -1.23797e+05 3.03834e+04 -9.34136e+04 Temperature Pressure (bar) Constr. rmsd 2.97579e+02 1.09833e+01 2.02235e-04 DD step 249944999 load imb.: force 23.1% Step Time Lambda 249945000 4998900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94997e+03 1.19544e+04 1.71408e+01 5.90158e+01 -8.90441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47352e+04 -1.52003e+04 -1.23999e+05 3.09186e+04 -9.30805e+04 Temperature Pressure (bar) Constr. rmsd 3.02820e+02 4.12446e+01 1.92143e-04 DD step 249949999 load imb.: force 22.1% Step Time Lambda 249950000 4999000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11198e+03 1.20001e+04 2.58060e+01 7.73175e+01 -8.93024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44314e+04 -1.51295e+04 -1.23648e+05 3.06917e+04 -9.29565e+04 Temperature Pressure (bar) Constr. rmsd 3.00598e+02 -2.32520e+01 2.07399e-04 DD step 249954999 load imb.: force 19.4% Step Time Lambda 249955000 4999100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07394e+03 1.20469e+04 2.12560e+01 6.60943e+01 -8.94477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39547e+04 -1.51248e+04 -1.23319e+05 3.08696e+04 -9.24494e+04 Temperature Pressure (bar) Constr. rmsd 3.02341e+02 8.75320e+01 1.98130e-04 DD step 249959999 load imb.: force 23.4% Step Time Lambda 249960000 4999200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03580e+03 1.19337e+04 1.53086e+01 6.14081e+01 -8.90490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39911e+04 -1.50079e+04 -1.23002e+05 3.05129e+04 -9.24888e+04 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 -5.44236e+01 1.95912e-04 DD step 249964999 load imb.: force 23.6% Step Time Lambda 249965000 4999300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27915e+03 1.19001e+04 1.26064e+01 4.82856e+01 -8.90466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42428e+04 -1.50426e+04 -1.23092e+05 3.05859e+04 -9.25059e+04 Temperature Pressure (bar) Constr. rmsd 2.99562e+02 5.58342e+01 2.09408e-04 DD step 249969999 load imb.: force 21.8% Step Time Lambda 249970000 4999400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05553e+03 1.18967e+04 2.10702e+01 6.30754e+01 -8.91883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35766e+04 -1.49488e+04 -1.22677e+05 3.06830e+04 -9.19944e+04 Temperature Pressure (bar) Constr. rmsd 3.00513e+02 1.07620e+02 2.12359e-04 DD step 249974999 load imb.: force 21.4% Step Time Lambda 249975000 4999500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87495e+03 1.19114e+04 1.27748e+01 5.88017e+01 -8.95362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39242e+04 -1.51388e+04 -1.23741e+05 3.06224e+04 -9.31189e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 -4.38500e+01 1.90084e-04 DD step 249979999 load imb.: force 21.8% Step Time Lambda 249980000 4999600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87737e+03 1.18657e+04 1.57015e+01 6.71583e+01 -8.92242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43727e+04 -1.50964e+04 -1.23867e+05 3.05707e+04 -9.32965e+04 Temperature Pressure (bar) Constr. rmsd 2.99413e+02 -6.58280e+01 1.95467e-04 DD step 249984999 load imb.: force 21.7% Step Time Lambda 249985000 4999700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73751e+03 1.18588e+04 1.16812e+01 4.49422e+01 -8.92128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33508e+04 -1.49247e+04 -1.22835e+05 3.05509e+04 -9.22845e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 2.79586e+00 1.91071e-04 DD step 249989999 load imb.: force 20.1% Step Time Lambda 249990000 4999800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11406e+03 1.18348e+04 1.40526e+01 6.42479e+01 -8.99150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34995e+04 -1.49471e+04 -1.23334e+05 3.05690e+04 -9.27655e+04 Temperature Pressure (bar) Constr. rmsd 2.99396e+02 -1.04797e+02 1.97142e-04 DD step 249994999 load imb.: force 24.5% Step Time Lambda 249995000 4999900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03313e+03 1.19630e+04 1.21480e+01 5.21860e+01 -8.93411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39687e+04 -1.52290e+04 -1.23478e+05 3.10250e+04 -9.24534e+04 Temperature Pressure (bar) Constr. rmsd 3.03862e+02 1.98439e+01 1.97609e-04 DD step 249999999 load imb.: force 23.7% Step Time Lambda 250000000 5000000.00000 0.00000 Writing checkpoint, step 250000000 at Thu Apr 9 20:23:27 2015 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11041e+03 1.18249e+04 1.06955e+01 4.76911e+01 -8.88543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46843e+04 -1.50230e+04 -1.23568e+05 3.07801e+04 -9.27878e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 -9.24648e+01 1.91157e-04 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 250000001 steps using 2500015 frames Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05323e+03 1.18978e+04 1.80797e+01 5.97372e+01 -8.92938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39626e+04 -1.50275e+04 -1.23255e+05 3.06523e+04 -9.26027e+04 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 1.00257e+00 0.00000e+00 Box-X Box-Y Box-Z 6.27224e+00 6.27224e+00 1.26247e+01 Total Virial (kJ/mol) 1.02245e+04 -1.67555e+00 1.02796e-01 -1.67553e+00 1.02261e+04 -7.67149e-01 1.02801e-01 -7.67146e-01 1.01610e+04 Pressure (bar) 1.09559e+00 9.76953e-02 1.60002e-02 9.76936e-02 9.90489e-01 4.17408e-02 1.59998e-02 4.17405e-02 9.21623e-01 Epot (kJ/mol) Coul-SR LJ-SR Protein-Protein 8.88460e-01 -4.31345e+02 Protein-POPC -1.03888e+02 -5.74716e+02 Protein-CHOL 0.00000e+00 -1.25030e+02 Protein-PW -2.62012e+02 -3.21551e+02 POPC-POPC -1.09480e+03 -1.59794e+04 POPC-CHOL 0.00000e+00 -1.05765e+04 POPC-PW -3.80395e+03 -8.01704e+03 CHOL-CHOL 0.00000e+00 -4.73526e+02 CHOL-PW 0.00000e+00 -4.51146e+02 PW-PW -2.86989e+04 -5.23435e+04 T-Protein T-POPC_CHOL T-PW 3.00495e+02 2.98748e+02 3.00549e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB VdW [V&F] 2027054.467775 2027054.468 0.1 NB VdW [F] 173906047.755194 173906047.755 7.5 NB Elec. [V&F] 2117801.053768 2117801.054 0.1 NB Elec. [F] 202525241.673634 202525241.674 8.8 NB VdW & Elec. [V&F] 18657.087852 18657.088 0.0 NB VdW & Elec. [F] 1583554.067351 1583554.067 0.1 Calc Weights 616107.809208 22179881.131 1.0 Spread Q Bspline 13143633.263104 26287266.526 1.1 Gather F Bspline 13143633.263104 78861799.579 3.4 3D-FFT 211310112.899968 1690480903.200 73.3 Solve PME 431064.238592 27588111.270 1.2 NS-Pairs 2280652.457784 47893701.613 2.1 Reset In Box 18460.516392 55381.549 0.0 CG-CoM 41073.862192 123221.587 0.0 Bonds 26562.898948 1567211.038 0.1 Angles 77317.365280 12989317.367 0.6 Propers 278.980184 63886.462 0.0 Impropers 996.357800 207242.422 0.0 Virial 46812.884272 842631.917 0.0 Stop-CM 2053.707538 20537.075 0.0 Calc-Ekin 82147.724384 2217988.558 0.1 Lincs 120951.961333 7257117.680 0.3 Lincs-Mat 887710.020216 3550840.081 0.2 Constraint-V 241903.922666 1935231.381 0.1 Constraint-Vir 24190.397129 580569.531 0.0 Virtual Site 3 1099.979048 40699.225 0.0 Virtual Site 3out 2199.958096 191396.354 0.0 ----------------------------------------------------------------------------- Total 2307113291.653 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 22106.8 av. #atoms communicated per step for vsites: 3 x 44.7 av. #atoms communicated per step for LINCS: 2 x 116.2 Average load imbalance: 23.0 % Part of the total run time spent waiting due to load imbalance: 3.2 % R E A L C Y C L E A N D T I M E A C C O U N T I N G Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Domain decomp. 32 1 3985431 2111.343 155395.426 5.5 DD comm. load 32 1 43841 0.258 18.969 0.0 Vsite constr. 32 1 19927156 109.268 8042.178 0.3 Neighbor search 32 1 3985432 3237.778 238301.374 8.4 Comm. coord. 32 1 19927156 526.599 38757.857 1.4 Force 32 1 19927156 6772.764 498477.339 17.5 Wait + Comm. F 32 1 19927156 638.086 46963.325 1.7 PME mesh 32 1 19927156 22959.328 1689812.921 59.4 Vsite spread 32 1 23912588 146.253 10764.279 0.4 Write traj. 32 1 4028 0.970 71.369 0.0 Update 32 1 19927156 487.197 35857.849 1.3 Constraints 32 1 19927156 1129.545 83134.795 2.9 Comm. energies 32 1 3985432 219.590 16161.909 0.6 Rest 32 284.990 20975.308 0.7 ----------------------------------------------------------------------------- Total 32 38623.970 2842734.897 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 32 1 39854312 3351.323 246658.271 8.7 PME spread/gather 32 1 39854312 4974.766 366144.124 12.9 PME 3D-FFT 32 1 39854312 8127.839 598211.174 21.0 PME 3D-FFT Comm. 32 1 79708624 5180.067 381254.386 13.4 PME solve 32 1 19927156 1288.932 94865.759 3.3 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 1235986.540 38623.970 3200.1 10h43:43 (ns/day) (hour/ns) Performance: 891.522 0.027 Finished mdrun on node 0 Thu Apr 9 20:23:27 2015